From f46b1657f89c379f0863090b8703c4b172009242 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 30 Jul 2015 13:54:29 +0000
Subject: [PATCH 1/8] ''

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13794 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
 doc/doc2/compute_temp_cs.html | 7 +++++--
 1 file changed, 5 insertions(+), 2 deletions(-)

diff --git a/doc/doc2/compute_temp_cs.html b/doc/doc2/compute_temp_cs.html
index 5d46f1374d..f548d3c652 100644
--- a/doc/doc2/compute_temp_cs.html
+++ b/doc/doc2/compute_temp_cs.html
@@ -44,7 +44,7 @@ temp/rescale</A>, <A HREF = "fix_nh.html">fix npt</A>, etc.
 respective group IDs, which can be defined using the
 <A HREF = "group.html">group</A> command.  The number of atoms in the two groups
 must be the same and there should be one bond defined between a pair
-of atoms in the two groups.
+of atoms in the two groups.  
 </P>
 <P>The temperature is calculated by the formula KE = dim/2 N k T, where
 KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2),
@@ -52,7 +52,10 @@ dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
 in the group, k = Boltzmann constant, and T = temperature.  Note that
 the velocity of each core or shell atom used in the KE calculation is
 the velocity of the center-of-mass (COM) of the core/shell pair the
-atom is part of.
+atom is part of.  Note that atoms that are not core or shell particles
+are also included in the temperature calculation (if they are in the
+specified group-ID); they contribute to the total kinetic energy in
+the usual way.
 </P>
 <P>A kinetic energy tensor, stored as a 6-element vector, is also
 calculated by this compute for use in the computation of a pressure

From 37fff687dc1da62785cef30282110fb7ba4e8efa Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 30 Jul 2015 13:55:51 +0000
Subject: [PATCH 2/8] ''

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13795 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
 doc/Section_python.html  | 8 ++++----
 doc/balance.html         | 6 +++---
 doc/compute_saed.html    | 4 ++--
 doc/compute_temp_cs.html | 5 ++++-
 doc/compute_temp_cs.txt  | 7 +++++--
 doc/compute_xrd.html     | 2 +-
 doc/create_atoms.html    | 2 +-
 doc/dump_image.html      | 4 ++--
 doc/fix_balance.html     | 6 +++---
 doc/neb.html             | 4 ++--
 doc/searchindex.js       | 2 +-
 11 files changed, 28 insertions(+), 22 deletions(-)

diff --git a/doc/Section_python.html b/doc/Section_python.html
index 9894991264..0e7318a3dc 100644
--- a/doc/Section_python.html
+++ b/doc/Section_python.html
@@ -860,7 +860,7 @@ variables that have to match the VMD installation on your system.</p>
 source code for individual scripts for comments about what they do.</p>
 <p>Here are screenshots of the vizplotgui_tool.py script in action for
 different visualization package options.  Click to see larger images:</p>
-<a data-lightbox="group-c530f122-6019-45af-8a35-e7cdc70ddb55"
+<a data-lightbox="group-default"
                    href="_images/screenshot_gl.jpg"
                    class=""
                    title=""
@@ -870,7 +870,7 @@ different visualization package options.  Click to see larger images:</p>
                     width="25%"
                     height="auto"
                     alt=""/>
-                    </a><a data-lightbox="group-f712591c-ea31-483b-86da-3905db788920"
+                    </a><a data-lightbox="group-default"
                    href="_images/screenshot_atomeye.jpg"
                    class=""
                    title=""
@@ -880,7 +880,7 @@ different visualization package options.  Click to see larger images:</p>
                     width="25%"
                     height="auto"
                     alt=""/>
-                    </a><a data-lightbox="group-4a2be907-5b47-4889-89de-f686acc6e915"
+                    </a><a data-lightbox="group-default"
                    href="_images/screenshot_pymol.jpg"
                    class=""
                    title=""
@@ -890,7 +890,7 @@ different visualization package options.  Click to see larger images:</p>
                     width="25%"
                     height="auto"
                     alt=""/>
-                    </a><a data-lightbox="group-e62d1b66-7f66-44c5-ba32-c4396e2529ed"
+                    </a><a data-lightbox="group-default"
                    href="_images/screenshot_vmd.jpg"
                    class=""
                    title=""
diff --git a/doc/balance.html b/doc/balance.html
index ef7ae21d5f..7899e7a6ab 100644
--- a/doc/balance.html
+++ b/doc/balance.html
@@ -265,7 +265,7 @@ the processor that owns them.  The leftmost diagram is the default
 partitioning of the simulation box across processors (one sub-box for
 each of 16 processors); the middle diagram is after a &#8220;grid&#8221; method
 has been applied.</p>
-<a data-lightbox="group-1ea1982f-2af8-42b4-be30-2e7feb8e77f5"
+<a data-lightbox="group-default"
                    href="_images/balance_uniform.jpg"
                    class=""
                    title=""
@@ -275,7 +275,7 @@ has been applied.</p>
                     width="25%"
                     height="auto"
                     alt=""/>
-                    </a><a data-lightbox="group-a4b3cf56-edc0-41c1-a22e-57acb6d303e2"
+                    </a><a data-lightbox="group-default"
                    href="_images/balance_nonuniform.jpg"
                    class=""
                    title=""
@@ -285,7 +285,7 @@ has been applied.</p>
                     width="25%"
                     height="auto"
                     alt=""/>
-                    </a><a data-lightbox="group-c0259437-bded-4589-b518-4425480db921"
+                    </a><a data-lightbox="group-default"
                    href="_images/balance_rcb.jpg"
                    class=""
                    title=""
diff --git a/doc/compute_saed.html b/doc/compute_saed.html
index 59e0cca8f4..537047bd2a 100644
--- a/doc/compute_saed.html
+++ b/doc/compute_saed.html
@@ -182,7 +182,7 @@ position of each atom, fj are atomic scattering factors.</p>
 reciprocal lattice nodes. The mesh spacing is defined either (a)  by
 the entire simulation domain or (b) manually using selected values as
 shown in the 2D diagram below.</p>
-<a data-lightbox="group-a30c5cda-68d7-4c1b-a26c-5316847c9103"
+<a data-lightbox="group-default"
                    href="_images/saed_mesh.jpg"
                    class=""
                    title=""
@@ -219,7 +219,7 @@ intersecting Ewald sphere.  Diffraction intensities will only be
 computed at the intersection of the reciprocal lattice mesh and a
 <em>dR_Ewald</em> thick surface of the Ewald sphere.  See the example 3D
 intestiety data and the intersection of a [010] zone axis in the below image.</p>
-<a data-lightbox="group-8fb8943f-067b-4621-ab85-ef00bd1882fd"
+<a data-lightbox="group-default"
                    href="_images/saed_ewald_intersect.jpg"
                    class=""
                    title=""
diff --git a/doc/compute_temp_cs.html b/doc/compute_temp_cs.html
index cb41434594..fa304fa97e 100644
--- a/doc/compute_temp_cs.html
+++ b/doc/compute_temp_cs.html
@@ -167,7 +167,10 @@ dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
 in the group, k = Boltzmann constant, and T = temperature.  Note that
 the velocity of each core or shell atom used in the KE calculation is
 the velocity of the center-of-mass (COM) of the core/shell pair the
-atom is part of.</p>
+atom is part of.  Note that atoms that are not core or shell particles
+are also included in the temperature calculation (if they are in the
+specified group-ID); they contribute to the total kinetic energy in
+the usual way.</p>
 <p>A kinetic energy tensor, stored as a 6-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor.  The formula for the components of the tensor is the same as
diff --git a/doc/compute_temp_cs.txt b/doc/compute_temp_cs.txt
index 4e880704a4..4171a09fd5 100644
--- a/doc/compute_temp_cs.txt
+++ b/doc/compute_temp_cs.txt
@@ -41,7 +41,7 @@ For this compute, core and shell particles are specified by two
 respective group IDs, which can be defined using the
 "group"_group.html command.  The number of atoms in the two groups
 must be the same and there should be one bond defined between a pair
-of atoms in the two groups.
+of atoms in the two groups.  
 
 The temperature is calculated by the formula KE = dim/2 N k T, where
 KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2),
@@ -49,7 +49,10 @@ dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
 in the group, k = Boltzmann constant, and T = temperature.  Note that
 the velocity of each core or shell atom used in the KE calculation is
 the velocity of the center-of-mass (COM) of the core/shell pair the
-atom is part of.
+atom is part of.  Note that atoms that are not core or shell particles
+are also included in the temperature calculation (if they are in the
+specified group-ID); they contribute to the total kinetic energy in
+the usual way.
 
 A kinetic energy tensor, stored as a 6-element vector, is also
 calculated by this compute for use in the computation of a pressure
diff --git a/doc/compute_xrd.html b/doc/compute_xrd.html
index 09eef38a15..52179cf86d 100644
--- a/doc/compute_xrd.html
+++ b/doc/compute_xrd.html
@@ -185,7 +185,7 @@ the optional <em>LP</em> keyword.</p>
 reciprocal lattice nodes. The mesh spacing is defined either (a)
 by the entire simulation domain or (b) manually using selected values as
 shown in the 2D diagram below.</p>
-<a data-lightbox="group-1bc3f956-68f0-4615-8f93-ca954d919b33"
+<a data-lightbox="group-default"
                    href="_images/xrd_mesh.jpg"
                    class=""
                    title=""
diff --git a/doc/create_atoms.html b/doc/create_atoms.html
index 72bc52c285..caa4249ce3 100644
--- a/doc/create_atoms.html
+++ b/doc/create_atoms.html
@@ -341,7 +341,7 @@ variable        v equal &quot;(0.2*v_y*ylat * cos(v_xx/xlat * 2.0*PI*4.0/v_x) +
 create_atoms 1 box var v set x xx set y yy
 </pre></div>
 </div>
-<a data-lightbox="group-f4ec1fe6-16bb-4d3a-9ef0-ecf4b57f6ec2"
+<a data-lightbox="group-default"
                    href="_images/sinusoid.jpg"
                    class=""
                    title=""
diff --git a/doc/dump_image.html b/doc/dump_image.html
index 98939d4dcb..a8d23f6d19 100644
--- a/doc/dump_image.html
+++ b/doc/dump_image.html
@@ -220,7 +220,7 @@ from an existing dump file, and using these dump commands in the rerun
 script to generate the images/movie.</p>
 <p>Here are two sample images, rendered as 1024x1024 JPEG files.  Click
 to see the full-size images:</p>
-<DIV ALIGN=center><a data-lightbox="group-24b43492-ff03-4c03-99b9-12f1dbf252d5"
+<DIV ALIGN=center><a data-lightbox="group-default"
                    href="_images/dump1.jpg"
                    class=""
                    title=""
@@ -230,7 +230,7 @@ to see the full-size images:</p>
                     width="25%"
                     height="auto"
                     alt=""/>
-                    </a><a data-lightbox="group-2540cc67-71aa-4053-b959-61451a4e4f0d"
+                    </a><a data-lightbox="group-default"
                    href="_images/dump2.jpg"
                    class=""
                    title=""
diff --git a/doc/fix_balance.html b/doc/fix_balance.html
index 857339cd7f..92b84a5720 100644
--- a/doc/fix_balance.html
+++ b/doc/fix_balance.html
@@ -237,7 +237,7 @@ that owns them.  The leftmost diagram is the default partitioning of
 the simulation box across processors (one sub-box for each of 16
 processors); the middle diagram is after a &#8220;grid&#8221; method has been
 applied.</p>
-<a data-lightbox="group-85269663-2cc5-4073-9d2b-e7fb01db4ec3"
+<a data-lightbox="group-default"
                    href="_images/balance_uniform.jpg"
                    class=""
                    title=""
@@ -247,7 +247,7 @@ applied.</p>
                     width="25%"
                     height="auto"
                     alt=""/>
-                    </a><a data-lightbox="group-349a1bab-83d0-42b4-85c7-81050f4e3d61"
+                    </a><a data-lightbox="group-default"
                    href="_images/balance_nonuniform.jpg"
                    class=""
                    title=""
@@ -257,7 +257,7 @@ applied.</p>
                     width="25%"
                     height="auto"
                     alt=""/>
-                    </a><a data-lightbox="group-c6a44ae9-1930-4d73-95ea-e4e0a56b953a"
+                    </a><a data-lightbox="group-default"
                    href="_images/balance_rcb.jpg"
                    class=""
                    title=""
diff --git a/doc/neb.html b/doc/neb.html
index c9f11cf447..263cd66f5c 100644
--- a/doc/neb.html
+++ b/doc/neb.html
@@ -479,7 +479,7 @@ barrier.</p>
 neb_combine.py script run on the dump files produced by the two
 example input scripts in examples/neb.  Click on them to see a larger
 image.</p>
-<a data-lightbox="group-5916a3a1-a368-4db3-a9ea-37c4eef93ee3"
+<a data-lightbox="group-default"
                    href="_images/hop1.jpg"
                    class=""
                    title=""
@@ -489,7 +489,7 @@ image.</p>
                     width="25%"
                     height="auto"
                     alt=""/>
-                    </a><a data-lightbox="group-ec426f39-1525-43c6-a3b4-d2aac49c6e80"
+                    </a><a data-lightbox="group-default"
                    href="_images/hop2.jpg"
                    class=""
                    title=""
diff --git a/doc/searchindex.js b/doc/searchindex.js
index 8f42177b6f..42d67d3d0a 100644
--- a/doc/searchindex.js
+++ b/doc/searchindex.js
@@ -1 +1 @@
-Search.setIndex({envversion:47,filenames:["Manual","Section_accelerate","Section_commands","Section_errors","Section_example","Section_history","Section_howto","Section_intro","Section_modify","Section_packages","Section_perf","Section_python","Section_start","Section_tools","accelerate_cuda","accelerate_gpu","accelerate_intel","accelerate_kokkos","accelerate_omp","accelerate_opt","angle_charmm","angle_class2","angle_coeff","angle_cosine","angle_cosine_delta","angle_cosine_periodic","angle_cosine_shift","angle_cosine_shift_exp","angle_cosine_squared","angle_dipole","angle_fourier","angle_fourier_simple","angle_harmonic","angle_hybrid","angle_none","angle_quartic","angle_sdk","angle_style","angle_table","atom_modify","atom_style","balance","body","bond_class2","bond_coeff","bond_fene","bond_fene_expand","bond_harmonic","bond_harmonic_shift","bond_harmonic_shift_cut","bond_hybrid","bond_morse","bond_none","bond_nonlinear","bond_quartic","bond_style","bond_table","boundary","box","change_box","clear","comm_modify","comm_style","compute","compute_ackland_atom","compute_angle_local","compute_angmom_chunk","compute_basal_atom","compute_body_local","compute_bond_local","compute_centro_atom","compute_chunk_atom","compute_cluster_atom","compute_cna_atom","compute_com","compute_com_chunk","compute_contact_atom","compute_coord_atom","compute_damage_atom","compute_dihedral_local","compute_dilatation_atom","compute_displace_atom","compute_erotate_asphere","compute_erotate_rigid","compute_erotate_sphere","compute_erotate_sphere_atom","compute_event_displace","compute_fep","compute_group_group","compute_gyration","compute_gyration_chunk","compute_heat_flux","compute_improper_local","compute_inertia_chunk","compute_ke","compute_ke_atom","compute_ke_atom_eff","compute_ke_eff","compute_ke_rigid","compute_meso_e_atom","compute_meso_rho_atom","compute_meso_t_atom","compute_modify","compute_msd","compute_msd_chunk","compute_msd_nongauss","compute_omega_chunk","compute_pair","compute_pair_local","compute_pe","compute_pe_atom","compute_plasticity_atom","compute_pressure","compute_property_atom","compute_property_chunk","compute_property_local","compute_rdf","compute_reduce","compute_saed","compute_slice","compute_sna_atom","compute_stress_atom","compute_temp","compute_temp_asphere","compute_temp_chunk","compute_temp_com","compute_temp_cs","compute_temp_deform","compute_temp_deform_eff","compute_temp_drude","compute_temp_eff","compute_temp_partial","compute_temp_profile","compute_temp_ramp","compute_temp_region","compute_temp_region_eff","compute_temp_rotate","compute_temp_sphere","compute_ti","compute_torque_chunk","compute_vacf","compute_vcm_chunk","compute_voronoi_atom","compute_xrd","create_atoms","create_bonds","create_box","delete_atoms","delete_bonds","dielectric","dihedral_charmm","dihedral_class2","dihedral_coeff","dihedral_cosine_shift_exp","dihedral_fourier","dihedral_harmonic","dihedral_helix","dihedral_hybrid","dihedral_multi_harmonic","dihedral_nharmonic","dihedral_none","dihedral_opls","dihedral_quadratic","dihedral_style","dihedral_table","dimension","displace_atoms","dump","dump_image","dump_modify","dump_molfile","echo","fix","fix_adapt","fix_adapt_fep","fix_addforce","fix_addtorque","fix_append_atoms","fix_atc","fix_atom_swap","fix_ave_atom","fix_ave_chunk","fix_ave_correlate","fix_ave_histo","fix_ave_spatial","fix_ave_spatial_sphere","fix_ave_time","fix_aveforce","fix_balance","fix_bond_break","fix_bond_create","fix_bond_swap","fix_box_relax","fix_colvars","fix_deform","fix_deposit","fix_drag","fix_drude","fix_drude_transform","fix_dt_reset","fix_efield","fix_enforce2d","fix_evaporate","fix_external","fix_freeze","fix_gcmc","fix_gld","fix_gle","fix_gravity","fix_heat","fix_imd","fix_indent","fix_ipi","fix_langevin","fix_langevin_drude","fix_langevin_eff","fix_lb_fluid","fix_lb_momentum","fix_lb_pc","fix_lb_rigid_pc_sphere","fix_lb_viscous","fix_lineforce","fix_meso","fix_meso_stationary","fix_modify","fix_momentum","fix_move","fix_msst","fix_neb","fix_nh","fix_nh_eff","fix_nph_asphere","fix_nph_sphere","fix_nphug","fix_npt_asphere","fix_npt_sphere","fix_nve","fix_nve_asphere","fix_nve_asphere_noforce","fix_nve_body","fix_nve_eff","fix_nve_limit","fix_nve_line","fix_nve_noforce","fix_nve_sphere","fix_nve_tri","fix_nvt_asphere","fix_nvt_sllod","fix_nvt_sllod_eff","fix_nvt_sphere","fix_oneway","fix_orient_fcc","fix_phonon","fix_pimd","fix_planeforce","fix_poems","fix_pour","fix_press_berendsen","fix_print","fix_property_atom","fix_qbmsst","fix_qeq","fix_qeq_comb","fix_qeq_reax","fix_qmmm","fix_qtb","fix_reax_bonds","fix_reaxc_species","fix_recenter","fix_restrain","fix_rigid","fix_saed_vtk","fix_setforce","fix_shake","fix_smd","fix_spring","fix_spring_rg","fix_spring_self","fix_srd","fix_store_force","fix_store_state","fix_temp_berendsen","fix_temp_csvr","fix_temp_rescale","fix_temp_rescale_eff","fix_tfmc","fix_thermal_conductivity","fix_ti_rs","fix_ti_spring","fix_tmd","fix_ttm","fix_tune_kspace","fix_vector","f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12,15,17,39,41,71,91,164,179,184,188,189,190,195,202,205,211,212,269,273,278,286,288,293,301,303,317,326,327,328,329,330,333,354,365,368,384,393,404,418,420,421,423,431,437,440,441],checkf:164,checkqeq:393,checku:164,chem:[6,13,20,21,25,39,40,43,45,46,87,88,112,121,150,151,161,193,198,206,207,214,216,228,229,230,247,248,253,257,260,262,270,274,278,281,282,285,286,287,288,295,304,312,314,318,319,325,328,335,340,344,345,348,349,350,352,353,357,359,360,362,363,369,373,374,377,380,383,384,387,404,411,432,435,437,443],chemic:[9,118,138,143,167,178,179,205,261,266,267,285,319,392,393,400],chemistri:[9,260,261,263,339,357,392,393],chen:290,cheng:348,chenoweth:[392,393],chenoweth_2008:[392,393],chi:[92,133,166,251,261,263,358,360,449],chiefli:391,child:8,chip:[7,12,17,333,436],chipot:193,chiral:312,chmod:[11,12],cho:380,chocol:[7,169],choic:[3,6,12,15,16,18,40,41,54,87,121,123,137,148,164,181,184,185,188,191,194,195,207,213,216,227,229,253,261,270,285,313,319,324,325,328,330,333,364,377,384,388,423,432,433,436,437,442,443,447],choos:[1,3,6,7,8,12,16,17,18,29,39,54,87,117,134,135,168,189,190,191,192,195,202,213,216,227,229,231,232,233,234,235,257,278,282,296,318,319,325,413,418,420,432,438],chose:[408,410],chosen:[2,3,6,12,17,120,144,147,156,164,168,174,179,192,195,202,205,206,214,216,227,229,233,253,256,267,278,282,285,286,291,293,294,300,319,320,325,333,357,361,367,368,371,395,408,418,432,437,443],chri:142,christian:[7,9,14,17],christoph:7,chunk:[],chunkid:[66,75,90,93,104,106,114,124,139,141,181],chute:[4,10,208],ciccotti:273,cieplak:[6,150,435],cii:182,cij:182,circular:[3,6,123,165],circumst:18,circumv:265,citat:[],cite:[3,7,8,12,213],cko:2,cl1:143,clarendon:[29,352],clarifi:[7,408,410],clariti:303,clark:387,class2:[],classic:[0,3,5,6,7,8,9,203,253,260,265,290,314,357],classifi:[9,405],claus:421,clean:[6,12,14,15,17,431],cleanli:[422,451],clear:[],clearli:7,clebsch:120,clermont:[9,13],clever:427,click:[2,11,22,37,44,55,144,152,163,168,210,305,313,328,346,405],client:[210,212],climb:[228,328,437],clinic:[7,13],clo:[133,166,449],clock:[12,418,437],clockwis:296,close:[3,6,11,12,13,39,41,67,121,147,167,190,191,192,207,214,216,229,247,270,273,296,299,317,319,322,324,325,328,333,335,339,349,350,380,384,410,427,433,443,445],closer:[3,41,116,142,166,167,188,192,196,287,328],closest:[190,251,270,293,360,394,404,413],cloud:443,clovertown:18,clsuter:72,clump1:[255,270],clump2:[255,270],clump3:[255,270],clump:270,cluster:[],clutter:[3,9],cmap:423,cmatrix:207,cmax:380,cmd:[11,12,253,434],cmin:380,cmm:[],cn1:182,cn2:182,cna:[],cnn:182,cnr:[9,13],cnt:[364,427],co2:[40,143,273,327],coars:[7,9,29,36,40,54,156,255,270,278,362,395,435],coarser:[319,448],coarsest:120,code:[],coeff:[3,7,8,12,21,22,33,44,50,150,151,152,157,304,305,310,346,364,368,384,397,423,425],coeffcient:423,coeffici:[],coefficienct:353,coefficient0:355,coefficient1:355,coeffieci:[6,337],coeffincientn:355,coexist:[9,205,357],cohes:[6,358,380],coincid:[205,299,344,378,379,418],cold:[6,129,209,329,443],coldest:286,coleman8:9,coleman:[9,118,143,271],colin:9,collabor:[7,8,9,15],collect:[3,6,7,8,9,13,40,42,66,75,83,90,93,98,104,106,114,124,132,139,141,144,167,169,181,193,219,225,255,265,268,270,301,318,327,329,347,367,423,430,436,452],collid:[199,278,300],colliex:143,collinear:[3,255],collis:[3,216,278,296,300,354,361,416],colllis:278,colloid:[],colombo:39,colon:[170,301,424],color1:169,color2:169,color:[3,9,41,167,168,169,188,206,260,265],column:[3,6,9,13,42,63,65,66,67,68,69,71,75,77,79,81,90,92,93,104,106,108,110,113,114,115,116,117,119,120,121,124,132,139,141,142,143,164,167,169,172,180,181,182,183,184,185,186,219,226,227,260,270,279,280,290,300,359,363,392,393,424,438,440,448],colvar:[],colvarmodul:12,com:[],comamnd:194,comand:[191,425],comannd:333,comb3:[],comb:[],comb_1:262,comb_2:262,combiant:350,combin:[3,6,7,9,11,13,36,40,63,65,69,79,87,92,108,115,123,137,167,168,178,183,210,219,229,253,259,282,291,299,302,304,318,319,321,325,333,347,349,350,357,358,364,376,377,396,406,408,410,415,426,431,443,448],come:[],comfort:[12,13],comm:[0,3,12,61,73,210,212,213,319,328,333,353,384,389,407],comm_modifi:[],comm_styl:[],command:[],comment:[2,7,11,12,38,56,150,164,167,214,270,290,327,328,334,355,356,358,368,380,386,393,396,406,407,408,409,410,420,421,423,443,448],commerci:7,commmand:[3,6,12,59,107,248,417,418,420,437,451],common:[],commonli:[3,6,12,17,25,57,59,105,146,167,168,170,314,362,371,396,408,410,423,426,435],commun:[1,3,6,7,8,10,11,12,14,15,16,18,40,41,58,61,62,71,147,148,168,169,188,189,190,192,193,194,210,212,216,218,219,220,229,252,259,261,262,263,270,278,290,301,318,329,330,331,333,354,388,420,421,425,432,433,450,452],communc:318,comp:[7,212,213,273,319,328,357,384,389,394,403,407,409],compact:[63,172,346,405],compani:[5,7],compar:[1,3,4,6,8,12,17,39,86,110,118,127,142,143,152,163,169,198,261,301,303,318,319,326,328,380,418,437,438,443,447],comparison:[],comparison_of_nvidia_graphics_processing_unit:14,compass:[7,21,22,37,43,44,55,151,152,163,304,305,313,345,405],compat:[3,5,7,8,9,11,12,13,17,18,41,71,117,119,155,167,170,174,180,181,182,183,184,185,186,188,252,264,282,285,292,295,298,318,333,365,384,407,420,421,448],compens:[6,189,190,268,329,357],compet:289,competit:319,compil:[3,7,8,9,10,12,13,14,15,16,17,18,19,142,167,168,170,210,289,319,333,423,424,428],compl:17,complain:[12,17],complement:380,complementari:[7,349,369],complet:[3,6,9,12,15,41,59,71,169,184,188,193,219,253,256,259,278,289,291,303,317,328,333,358,412,418,423,428,431,435,437,440,443,448],complex:[6,8,11,12,13,25,40,42,62,120,132,144,145,216,299,316,328,357,407,421,423,426,448],compli:[285,289],complic:[6,7,9,12,13,179,205,421],complier:12,compon:[3,6,8,12,61,63,66,67,73,81,88,89,90,91,93,94,97,104,105,106,107,108,109,110,112,113,117,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,136,137,139,140,141,167,168,169,175,176,180,181,182,183,184,185,186,187,191,192,194,195,200,203,208,212,213,216,219,221,225,226,228,229,230,233,234,235,246,247,249,250,252,253,254,257,268,270,272,273,274,275,278,281,282,283,285,292,293,298,299,300,318,321,325,326,327,328,333,353,357,361,378,379,396,423,424,433,441,448,449],componenet:6,composit:[6,179,216,355],compound:[348,357,358],compres:[71,114,181],compress:[3,6,59,71,114,147,167,168,169,181,194,227,233,257,260],compris:[40,299,367,394,412],compton:[118,143],comptu:[3,6],compuat:319,comput:[],computation:[3,6,189,190,290,339],computational:443,compute_arrai:8,compute_fep:[174,377],compute_group_group:205,compute_inn:8,compute_ke_atom:8,compute_loc:8,compute_modifi:[],compute_peratom:8,compute_sa:[118,271],compute_scalar:8,compute_temp:8,compute_ti:174,compute_vector:8,compute_xrd:143,concaten:[2,3,451],concav:299,concentr:355,concept:[6,124,134,181,432],conceptu:[3,6,71,132,192,194,328,349,364,380,428],concern:[6,73,87,206],concis:[11,289],conclud:12,concret:8,concurr:[9,16,319],conden:[290,408,410],condens:[6,126,290,335,351,355,369],condit:[],conducit:6,conduct:[],cone:426,confid:[3,437],config:[12,167,420],configfil:193,configur:[1,6,12,15,17,38,59,146,164,166,167,168,172,192,193,194,195,199,205,212,213,241,253,261,289,316,326,328,335,339,356,380,406,408,410,418,423,425,426,437],confin:[423,437],conflict:[3,40,384,421],conform:[3,6,13,59,191,192,228,269,274,289,312,328,357,435],confus:3,conjuct:353,conjug:[7,8,213,325,357,392,393],conjunct:[6,7,71,86,87,114,127,132,138,144,148,169,173,174,213,216,220,241,256,257,261,262,263,265,270,278,286,293,298,318,319,328,340,342,346,349,353,357,363,369,387,395,411,423,426,430,443,452],connect:[3,6,87,129,147,191,210,255,270,273,275,328,350,361,404,410,420,421,427,443],conput:3,consecut:[3,11,12,39,71,144,169,173,174,195,210,211,349,369,373,418,424,426],consequ:[1,6,290,368,437],conserv:[3,172,179,191,198,199,206,209,213,215,216,220,225,227,229,241,270,273,281,282,286,293,294,298,328,352,353,361,375,432,437],consid:[6,9,70,71,78,87,115,129,130,147,167,169,173,174,180,182,184,188,190,191,195,217,230,252,270,285,286,289,290,293,319,346,357,364,393,394,404,418,419,421,424,425,426,428,431,433,441,443,448],consider:[6,8,213,214,281,282,283,333,432],consist:[3,6,8,9,11,12,40,42,65,69,79,92,104,108,111,112,115,124,127,129,144,156,166,170,175,176,181,194,195,198,200,203,206,213,214,215,226,229,231,232,233,234,235,236,237,239,240,241,242,244,245,246,247,248,249,257,260,265,267,269,270,281,282,283,284,294,318,319,321,327,328,333,335,339,341,347,349,357,360,378,379,380,384,394,407,413,421,423,424,426,427,428,435,443,448],consistent_fe_initi:178,consit:270,constant:[],constitu:[3,6,219,270,295,299,347,394],constrain:[3,6,8,122,123,124,125,127,130,131,132,133,134,136,137,172,181,195,205,206,211,219,223,255,256,268,270,273,276,286,293,326,327,357,428,435,443],constraint:[],construct:[6,8,14,38,54,56,61,64,67,70,72,73,77,118,120,143,192,229,252,269,299,329,333,352,384,404,406,407,426,427,448],constructor:8,consult:393,consum:[1,265,388,448],consumpt:316,contact:[],contain:[0,1,2,3,4,6,8,9,11,12,13,17,18,19,38,40,41,56,63,87,91,116,118,120,124,132,142,143,144,146,150,152,163,164,167,168,169,170,172,173,174,178,180,181,182,183,184,185,186,188,193,195,200,207,211,212,213,214,216,227,241,251,252,255,256,258,260,263,267,270,271,278,285,289,290,299,300,303,317,319,327,328,331,332,334,335,336,339,348,349,352,355,356,357,364,365,380,386,390,391,392,393,396,406,407,408,409,410,411,418,419,420,421,423,424,425,426,428,430,432,435,437,440,441,443,448,450,452],content:[12,18,393,439,441],context:[3,6,8,12,17,117,169,189,190,195,255,267,294,325,415,423,430,439,447,448,449],contibut:70,contigu:420,contin:16,continu:[0,2,3,5,6,9,12,13,14,41,71,81,103,104,140,169,172,173,174,179,181,182,183,184,185,186,188,191,192,193,194,195,205,206,207,209,210,211,213,214,215,221,226,227,229,231,232,233,234,235,246,247,248,249,254,256,259,260,270,271,274,277,278,280,287,288,290,296,299,303,317,332,333,339,353,354,371,374,392,393,394,409,418,421,423,425,426,431,437,440,441,448,450],continuum:[6,7,9,178,290],contour_integr:178,contract:[59,192,194,229,257,270],contradictori:3,contrain:273,contraint:241,contrari:[207,214],contrast:[1,6,42,55,64,129,194,301,415,451],contrib:290,contribut:[3,5,6,7,8,9,12,13,17,63,66,68,70,71,74,75,77,80,84,87,88,89,90,91,93,102,104,106,107,108,109,110,112,114,117,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,174,179,180,181,182,183,184,185,186,192,205,213,216,219,220,224,230,247,248,255,256,264,267,270,271,273,292,318,326,328,336,353,354,355,357,364,378,379,384,392,393,435,441,443],contributor:12,control:[3,5,6,7,8,11,13,16,27,29,41,87,91,120,153,167,168,172,178,179,188,192,193,194,209,210,213,214,229,231,232,233,234,235,257,262,270,281,282,283,290,294,316,318,330,357,360,392,393,406,410,418,420,432,438,439],control_typ:178,controlfil:393,convect:91,conveni:[6,12,29,167,170,186,271,321,396,448],convent:[3,8,9,29,155,162,163,169,269,275,302,355,357,448],converg:[3,6,41,88,167,168,170,175,188,191,192,200,203,233,260,262,265,269,273,324,325,326,328,348,349,369,418,430,437],convers:[3,8,120,168,169,179,182,257,318,349,350,351,357,369,373,377,387,421,437,447],convert:[2,3,4,5,6,7,8,12,13,20,21,24,28,32,35,36,59,63,71,91,144,151,167,168,169,186,227,301,304,306,309,312,321,328,334,355,408,410,416,421,423,424,425,430,440,443,447,448,450,452],convex:299,convinc:[7,12],cooki:7,cool:[7,134,209,268],cooordin:167,cooper:[5,7],coord123:114,coord1:[3,114,181,184,185],coord2:[3,114,181,184,185],coord3:[3,114,181,184,185],coord:[],coordiat:326,coordin:[1,3,4,6,7,8,11,13,14,15,17,40,41,42,59,61,62,63,66,68,71,74,75,77,81,87,89,90,93,103,104,106,113,114,116,120,127,133,139,141,142,144,148,166,167,168,169,170,172,175,180,181,183,184,185,188,189,190,191,192,193,194,195,198,200,201,203,205,208,209,210,211,212,213,214,226,228,229,231,232,234,235,247,250,251,252,255,256,257,267,268,270,272,273,274,275,276,277,278,280,288,289,290,297,298,300,301,321,326,327,328,333,334,335,338,356,418,423,424,426,428,431,433,437,443,448,449],coordn:[114,181],coorind:104,copi:[0,3,4,8,11,12,15,17,40,119,168,290,328,346,392,421],copper:416,coproccesor:16,coprocessor:[1,4,7,9,16,17,333,436],coproprocessor:17,copy_arrai:8,copyright:[7,8,255],coral:169,core:[],core_shel:126,coreshel:[6,9,342,349,351],cornel:[6,150,435],corner123i:113,corner123x:113,corner123z:113,corner1i:113,corner1x:113,corner1z:113,corner2i:113,corner2x:113,corner2z:113,corner3i:113,corner3x:113,corner3z:113,corner:[3,6,40,113,168,299,300,321,412,423],cornflowerblu:169,cornsilk:169,corpor:16,corr:348,correct:[3,6,9,11,12,16,17,59,87,88,102,110,116,126,131,138,168,194,207,213,229,230,247,255,257,260,289,295,299,318,328,334,335,336,337,338,339,340,341,342,343,344,345,347,348,349,350,351,352,353,354,355,356,357,359,360,361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,387,389,390,391,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,412,414,415,416,423,438,441,443],correction_max_iter:178,correctli:[3,8,9,11,17,71,81,102,103,122,123,125,127,129,130,131,132,133,136,137,140,167,169,175,195,200,203,214,223,229,230,263,270,273,275,277,296,299,328,329,333,351,379,420,421,423,447,449],correl:[],correspond:[1,2,6,8,11,12,14,20,21,22,23,24,25,26,27,28,29,30,31,32,35,38,40,43,44,45,46,47,48,49,51,53,54,56,70,71,87,96,97,109,112,113,114,115,118,119,120,122,123,131,138,143,150,151,152,153,154,155,156,158,159,161,162,164,167,168,169,173,174,175,181,183,184,185,187,190,192,194,201,203,204,208,213,216,217,225,226,227,229,231,232,233,234,235,236,241,244,246,247,249,252,253,257,262,270,272,273,281,283,285,294,295,296,298,299,300,302,304,305,306,307,308,309,312,314,319,323,325,327,328,334,335,337,340,341,342,343,344,345,346,347,348,349,352,353,355,356,357,358,359,360,361,362,363,364,367,369,370,371,372,373,374,375,376,377,378,380,381,384,385,386,387,389,390,392,393,394,395,396,397,406,407,408,409,410,412,414,415,416,418,420,421,423,424,426,436,437,438,440,441,443,448],correspondingli:[378,379,432],cosin:[],cosineshift:27,cosmo:[207,212],cossq:[],cost:[1,6,10,11,12,17,39,41,71,109,118,121,143,168,169,181,184,185,188,189,190,202,229,262,290,318,319,331,349,369,373,384,406,420,432],costheta0:[406,408,410],costheta:390,costli:[11,88,207,329],couett:4,coul:[],could:[2,3,6,9,11,12,17,33,41,50,59,66,71,75,87,90,93,104,106,109,112,114,124,134,139,141,157,167,168,169,173,174,179,181,182,184,188,194,203,212,259,260,261,265,268,270,272,278,279,285,289,290,291,295,299,301,303,310,315,317,324,326,329,333,336,359,363,364,392,393,419,420,421,423,425,427,430,431,439,443,448,449],coulomb:[3,5,6,7,8,9,10,12,14,15,18,88,107,108,121,145,149,261,263,291,318,319,326,333,340,342,343,344,345,348,349,350,351,352,357,361,362,364,369,373,377,384,387,392,393,395,405,410,411,415,428,435,441,443,447],coulommb:6,cound:3,count:[1,3,6,8,10,11,12,41,63,68,77,91,114,116,117,132,142,148,175,176,179,181,183,184,185,187,188,195,200,202,205,211,229,241,256,273,281,282,299,319,326,327,328,330,333,359,363,384,441,448],counter:[296,418,429,431,437],counterbal:209,counterpart:[167,270,418],counterproduct:18,coupl:[],cours:[3,8,138,167,173,174,206,269,275,289,295,297,298,300,301,319,378,397,420,423,436,443,448,450],coval:[6,29,357,380,443],covari:207,cover:[6,71,164,169,178,216,357,367,412],coverag:[71,184],cpc:212,cpp:[1,3,6,8,9,11,12,13,87,167,173,174,203,273],cpu:[1,3,4,9,10,12,14,15,16,17,18,63,71,169,172,198,214,291,316,319,333,346,405,418,436,437,440,441],cpuremain:441,cr2:143,cr3:143,crack:[4,329],crada:[5,7],crai:[5,7,13,18,167],crash:[3,329,443],craympi:333,creat:[],create_atom:[],create_bond:[],create_box:[],create_elementset:178,create_faceset:178,create_nodeset:178,createatom:[],creation:[],crimson:169,critchlei:255,criteria:[3,116,145,168,169,189,190,191,224,326,389,412,425,428,448],criterion:[41,142,144,147,179,188,191,205,241,262,296,301,326,328,348,357,361,428,437,438],criterioni:437,critic:[48,49,227,285,290,326],cross:[3,12,22,71,89,123,152,167,168,180,184,190,194,226,228,247,270,275,277,286,293,305,321,328,344,353,354,355,362,363,364,369,371,373,390,395,408,410,423,427,433,450],crossov:1,crossterm:423,crozier:[0,7,13],crucial:260,crystal:[4,6,13,73,251,252,288,329,427,441,443],crystallin:[6,252,321,409,443],crystallis:285,crystallogr:[118,143],crystallograph:[321,441],crystallographi:[118,143,321],cs1:143,cs_chunk:6,cs_im:[40,423],cs_re:[40,423],csanyi:[120,391,396],cscl:380,csequ:6,csh:[11,12,346],cshrc:[11,12],csic:[356,406,408,410],csinfo:6,csisi:[356,406,408,410],csld:[],cst:355,cstherm:6,cstyle:420,csvr:[],ctcm:[334,355],ctemp_cor:198,cterm:274,ctr:9,ctype:11,cu1:143,cu2:143,cu3au:380,cube:[6,41,142,147,188,198,299,321,443],cubic:[],cuda:[],cuda_arch:15,cuda_get:15,cuda_hom:15,cuda_prec:15,cufft:14,cuh:339,cummul:[3,6,186,189,190,191,193,202,207,213,215,278,281,282,283,284,286,293,363,441],cumul:[6,179,181,183,184,185,199,205,213,227,229,233,241,270,271,328],curli:2,current:[0,1,3,5,6,7,8,9,11,12,13,15,16,17,18,40,41,42,59,61,63,71,73,81,87,102,108,116,117,121,124,132,140,142,145,148,167,168,169,170,173,174,178,179,181,184,185,186,188,189,190,191,192,193,194,195,199,200,203,205,207,210,211,213,219,226,229,230,234,235,241,246,247,249,255,261,262,264,267,268,269,270,273,274,276,277,278,281,282,283,289,290,293,294,295,296,297,298,300,301,303,316,317,318,319,322,323,325,326,327,328,333,339,346,348,352,355,357,358,361,365,368,378,379,380,381,382,384,390,392,393,397,408,410,411,413,418,419,420,421,423,424,425,426,427,429,430,431,433,435,437,438,440,441,448,449,450,451,452],curv:[6,144,205,252],curvatur:[360,394,416],custom:[],cut0:421,cut1:432,cut2:432,cut:[],cuthi:[251,263],cutinn:[341,378,379],cutlo:[251,263],cutmax:390,cutoff1:[345,352,369,373,377,387,395],cutoff2:[340,342,343,345,351,352,369,373,377,387,395],cutoff:[3,6,10,16,18,39,45,46,54,55,61,70,72,73,77,87,108,115,116,120,142,145,147,190,191,196,251,260,261,263,265,267,270,278,291,295,299,301,318,319,326,329,330,331,333,334,335,336,337,338,339,340,341,342,343,344,345,347,349,350,351,352,353,354,355,356,357,358,359,360,362,363,364,365,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,386,387,388,389,390,392,393,394,395,396,397,398,399,400,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,421,425,428,432,443],cutoffa:356,cutoffc:356,cuu3:355,cval:143,cvd:285,cvel:274,cvff:[],cwiggl:[3,226,295,298,300,448],cyan:[2,168,169],cycl:[3,205,227,229,230,233],cyclic:[3,164],cygwin:12,cylind:[3,4,168,211,256,296,299,426],cylindr:[6,211,275,296],cypress:333,cyrot:339,cyrstal:252,d3q15:216,d3q19:216,d_double_doubl:15,d_e:290,d_flag2:259,d_flag:259,d_name:[113,167,259,280,433],d_single_doubl:15,d_single_singl:15,d_sx:259,d_sy:259,d_sz:259,daan:288,dai:12,daili:12,daivi:247,damag:[],dammak:265,damp:[3,6,172,177,213,214,215,220,229,230,233,257,260,265,270,281,282,294,296,297,325,326,328,340,342,344,349,352,357,361,369,377,387,395,405,411,437,443],damp_com:214,damp_drud:214,dampen:[270,443],dampflag:[296,361],dan:17,danger:[3,12,205,301,353,441],dangl:147,daniel:9,darden:[319,352],darkblu:169,darkcyan:169,darken:168,darkgoldenrod:169,darkgrai:169,darkgreen:169,darkkhaki:169,darkmagenta:169,darkolivegreen:169,darkorang:169,darkorchid:169,darkr:169,darksalmon:169,darkseagreen:169,darkslateblu:169,darkslategrai:169,darkturquois:169,darkviolet:169,dasgupta:261,dash:[361,440],dat:[6,91,164,178,419],data2xmovi:[],data:[],data_atom:8,data_atom_hybrid:8,data_bodi:8,data_vel:8,data_vel_hybrid:8,databas:[],datafil:[12,13,271],dataset:271,datatyp:3,date:[0,6,12,13,392,393,448],datom1:115,datom2:115,datom3:115,datom4:115,datum:[3,6,42,65,68,69,79,92,108,115,167,182],davi:295,david:[9,19,318,319,408,410],daw:[355,390],dbg:14,dcd:[3,6,7,167,168,169,170,253,424,428],ddim:166,deactiv:377,dealt:212,debug:[6,7,11,12,13,14,17,118,143,144,253,258,316,318,333,365,384,413,421,422,425,430,433,440,448],deby:[],decai:[349,416],decid:[3,6,12,16,71,226,259,270,291,438],decipher:321,declin:278,decod:168,decompos:[87,396],decomposit:[3,5,7,18,62,178,253],decoupl:[6,443],decreas:[3,167,175,176,191,194,200,203,213,289,318],decrement:274,deepli:315,deeppink:169,deepskyblu:169,def:[12,13,421],defaul:61,defect:[6,70,142],defin:[2,3,5,6,7,8,11,12,17,20,21,22,23,24,25,26,27,28,29,30,31,32,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,51,53,54,55,56,57,58,59,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,150,151,152,153,154,155,156,158,159,161,162,163,164,165,166,167,168,169,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,194,195,198,199,200,203,204,205,208,211,212,213,214,215,216,224,226,228,229,230,231,232,233,234,235,237,238,239,242,244,245,246,247,248,249,251,252,253,255,256,257,259,261,263,268,270,271,272,273,276,278,280,281,282,283,284,286,287,288,290,292,293,295,296,297,298,299,300,301,303,304,305,306,307,308,309,312,313,314,316,318,319,321,323,325,326,327,328,329,330,331,332,333,335,336,337,338,340,341,342,343,344,345,346,347,349,350,352,353,354,356,357,359,360,361,362,363,364,365,367,369,370,371,372,373,374,375,376,377,378,379,383,384,385,386,387,389,390,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,417,418,420,421,423,424,426,427,428,429,432,433,434,435,437,438,440,441,443,444,445,446,447,448,449],definit:[2,3,6,8,12,13,78,80,116,120,169,181,182,183,184,185,186,194,211,233,271,280,292,295,298,300,302,313,316,327,336,339,347,357,367,390,396,412,421,423,425,432,434,447,448],defint:441,deform:[],deg2theta:143,deg:443,degener:[3,255],degrad:[8,18,252,319,432],degre:[3,6,8,20,21,24,28,29,32,35,36,38,65,79,92,94,96,97,99,101,102,112,122,123,124,125,126,127,128,129,130,131,132,133,134,136,137,143,144,150,151,154,155,162,164,166,168,181,191,198,205,207,208,213,214,219,229,230,233,234,235,246,247,249,253,255,269,270,273,281,282,283,288,304,306,309,312,314,326,352,355,363,433,441,443,449],degress:[124,181],del:437,delai:[3,6,12,329,354,441],deleg:364,delet:[2,3,7,8,12,54,57,60,63,142,147,148,172,181,182,183,184,185,186,189,191,202,205,229,271,281,282,301,303,317,327,329,332,384,423,424,426,434,435,440,444,446,448,449],delete_atom:[],delete_bond:[],delete_el:178,deli:166,delimit:[421,448],deloc:[230,357],delr:380,delt_lo:437,delta:[],delta_1:339,delta_3:339,delta_7:339,delta_conf:3,delta_ij:[380,390],delta_mu:[3,179],delta_pi:339,delta_r:390,delta_sigma:339,delx:166,delz:166,demand:265,demo:11,demon:250,demonstr:[260,380],den:256,dendrim:363,denniston:[9,216,218,219,220,252],denomin:[7,149],denot:[118,198,214,252,263,265,349,362,364,393],dens:[71,191,357],densiti:[3,6,7,9,18,40,41,59,100,116,120,130,142,144,173,174,178,181,184,185,188,194,203,216,219,222,223,252,256,257,261,290,295,321,323,327,334,339,355,380,381,382,390,394,399,401,402,403,423,432,433,441,447],depart:[0,7],departur:[227,260],depend:[1,2,3,6,8,9,11,12,16,17,18,20,21,22,23,24,25,26,27,28,29,30,31,32,35,38,39,40,41,43,44,45,46,47,48,49,51,53,54,56,61,63,65,68,69,70,71,79,92,108,109,112,113,114,115,119,120,122,127,131,132,138,144,145,150,151,152,153,154,155,156,158,159,161,162,163,164,166,167,168,169,172,173,174,175,176,179,181,183,184,186,187,188,190,192,200,201,204,207,208,209,211,213,214,216,218,219,226,229,231,232,233,234,235,236,244,246,247,249,251,262,265,267,270,272,273,278,281,282,283,285,287,289,290,292,294,295,298,299,300,301,303,304,305,306,307,308,309,312,314,319,321,326,327,329,330,331,333,334,335,337,338,339,340,341,342,343,344,345,346,347,348,349,350,352,353,355,356,357,358,359,360,361,362,363,364,367,369,370,371,372,373,374,375,376,377,378,380,381,383,385,386,387,389,390,392,393,394,395,396,397,405,406,407,408,409,410,411,412,414,415,416,418,420,423,425,426,429,433,435,437,440,441,442,448,449],dependend:6,depflag:12,dephas:[418,437],depos:195,deposit:[],deprec:261,depth:[51,123,168,290,360,394],dequidt:9,der:[87,107,347,348,377,392,393,415,443],deriv:[6,7,8,38,56,63,87,120,138,164,182,192,194,205,213,226,229,231,232,233,234,235,251,257,261,265,287,288,290,295,296,299,325,327,335,339,347,352,357,358,362,371,375,376,380,392,393,405,407,415,443],derjagin:415,derlet:251,descend:169,descent:[7,325],descib:[40,261],describ:[0,1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17,18,19,38,39,40,41,42,56,62,63,68,70,71,73,88,110,113,116,118,120,121,123,124,128,129,132,135,137,138,142,143,144,146,147,156,161,164,167,172,173,174,181,182,183,184,185,186,188,191,192,193,194,195,197,198,206,207,210,211,212,213,214,215,216,218,219,220,224,228,229,230,233,240,248,251,253,258,259,260,261,262,263,270,274,275,278,279,280,281,282,283,284,285,286,287,288,293,295,296,298,303,318,319,321,324,325,326,327,328,332,335,336,338,340,341,342,344,345,346,347,348,349,352,355,357,358,360,361,362,364,369,370,371,372,373,374,375,376,377,378,379,380,383,389,390,391,392,393,394,395,396,397,404,405,406,407,408,409,410,411,414,415,416,418,420,421,423,424,426,427,433,436,437,440,448,449,450],descript:[],descriptor:[120,167,365],deserno:319,design:[0,3,6,7,8,11,13,14,15,17,118,126,129,143,178,191,197,198,229,230,251,252,271,285,290,336,337,338,341,344,349,351,357,377,378,379,381,382,390,393,407,432],desir:[2,3,6,7,11,12,14,15,16,18,33,40,50,59,71,88,91,112,117,121,126,144,157,166,179,192,194,203,205,206,213,214,215,219,229,247,255,256,257,258,261,265,270,273,278,281,282,283,284,289,296,310,315,318,319,321,324,326,327,328,353,355,363,378,379,406,408,410,419,420,421,423,427,432,437,438,440,441,448,449,450],desk:7,desktop:[4,6,7,10,12,17,168],despit:443,destabil:339,destre:312,destroi:[11,39,189,190],detail:[1,2,3,4,6,7,8,9,11,12,13,14,15,16,17,18,22,37,40,41,42,55,63,66,67,68,71,75,78,90,91,93,102,104,106,107,109,111,112,114,117,119,120,121,122,123,124,127,137,138,139,141,144,145,148,149,152,163,167,168,169,172,173,174,178,181,182,183,184,186,188,190,191,192,193,194,195,203,205,206,207,208,210,211,213,215,216,220,226,227,228,229,230,231,232,233,234,235,239,241,246,247,248,249,252,255,256,257,259,260,262,263,264,270,273,278,281,282,283,284,285,286,288,289,290,291,292,293,294,301,303,305,313,318,319,322,326,327,329,330,333,334,335,336,338,339,341,343,344,345,346,347,348,349,352,353,357,358,360,361,362,363,364,367,369,370,371,372,373,374,375,376,377,378,379,380,383,384,389,392,393,394,396,397,405,412,414,415,421,423,424,425,426,428,429,432,433,435,438,441,448,449,452],detect:[2,3,12,61,63,86,204,256,289,328,348,363,368,418,420,423,434,437,448],determ:333,determin:[1,3,6,8,12,15,39,40,42,51,57,58,59,61,62,68,71,87,102,107,109,112,118,119,121,132,133,142,143,144,166,167,168,169,170,171,175,176,177,180,181,182,183,184,185,186,187,188,192,194,195,198,200,205,208,209,211,213,214,219,224,226,227,229,234,235,246,247,249,251,253,257,260,267,268,269,270,271,272,278,281,282,283,285,291,292,295,296,297,298,299,300,301,313,318,319,321,327,329,330,333,335,336,343,348,352,354,355,359,361,365,373,380,384,393,394,404,407,411,415,420,423,424,426,428,430,433,437,439,440,447,448,449],detil:108,devan:[9,395],devanathan:410,develop:[0,3,5,6,7,8,9,11,12,14,15,16,17,18,19,42,210,233,255,260,261,264,335,339,357,382,425],devemi:9,deviat:[227,233,251,359],devic:[1,3,12,15,17,210,333],device_typ:333,devin:[262,348],devis:382,dfactor:168,dff:443,dfft_fftw2:12,dfft_fftw3:12,dfft_fftw:12,dfft_none:12,dfft_singl:[3,12,319],dfft_xxx:12,dfftw:12,dfftw_size:12,dft:[9,264],dhi:[59,166,194,256],dhug:[227,260],dhugoniot:[227,260],dia:380,diagnost:[],diagon:[3,6,83,120,121,192,229,257,270,293],diagonalstyl:396,diagram:[41,118,143,163,188,253],diallo:363,diam:[168,169,256,327],diamet:[3,6,40,113,144,167,168,169,173,174,213,256,270,278,294,296,327,347,360,361,367,371,394,412,415,423,424,433],diamond:[321,357,380],diamter:[40,256],dick:6,dicsuss:226,dictat:[179,227],did:[3,12,326,353,354,355,361,384,408,410,431],didn:3,die:18,diel:[],dielectr:[],diff:[3,6,12,140,292,318],differ:[1,2,3,4,6,7,8,9,10,11,12,14,15,16,17,18,22,37,38,39,41,42,54,55,56,61,64,68,70,71,87,94,96,97,120,122,123,124,125,127,130,131,132,133,134,136,137,138,144,145,147,152,163,164,166,167,168,169,172,174,177,179,181,183,188,189,190,191,192,193,194,198,204,205,206,207,208,209,210,213,214,216,226,229,230,231,232,234,235,237,239,242,244,245,246,249,251,253,255,257,260,261,262,265,268,270,273,274,275,276,278,281,282,283,286,287,288,290,293,294,295,296,299,303,304,313,315,317,318,319,321,322,324,325,327,328,330,331,332,333,334,335,339,343,344,346,347,348,353,355,357,360,361,362,364,367,369,370,372,373,380,381,382,383,384,386,390,392,393,394,395,396,397,405,406,407,408,410,412,415,416,417,418,420,421,423,425,426,427,428,431,432,433,435,437,438,440,441,443,447,448,449,450],differenti:[1,3,6,29,164,318,349,390,409],difficult:[192,253,333,363,432],difficulti:[273,392],diffract:[],diffus:[],digit:[2,3,169,303],dih_table1:164,dih_table2:164,dihedr:[],dihedral_coeff:[],dihedral_cosineshift:27,dihedral_styl:[],dihedralcoeff:3,dihedraltyp:190,dihydrid:357,dij:273,dilat:[],dim1:3,dim2:3,dim:[3,59,71,122,125,126,127,130,131,132,133,134,136,144,166,184,194,211,296,321,380,426,447,448,449],dimdim:448,dimems:252,dimens:[],dimension:[3,39,112,118,120,122,124,125,126,127,130,131,132,133,134,136,143,165,181,184,228,252,290,321,324,328,390,423,433],dimensionless:[105,120,290,319,396,415],dimer:[6,270,380],dimgrai:169,dimstr:[41,188],dinola:[257,281],dintel_offload_noaffin:16,dipol:[],dipolar:[4,29,40,167,280,443],dir1:434,dir2:434,dir:[1,3,4,8,11,12,227,251,260,277,390,392,393,421,434,448],dirac:120,direc:390,direct:[],directli:[3,6,8,9,11,12,87,113,120,167,168,175,200,207,211,216,252,271,282,294,296,297,298,299,321,325,333,334,335,340,342,343,349,352,355,357,369,373,384,387,395,404,421,433,434,435,441,448],directoi:14,directori:[0,1,2,3,4,6,7,8,9,11,12,13,14,15,16,17,18,19,60,170,193,212,255,261,264,278,287,288,328,332,334,335,339,346,348,349,355,356,358,365,366,377,380,381,382,386,390,391,392,393,396,406,408,409,410,421,423,424,425,434,448],disabl:[3,12,16,290,368,421,436],disadvantag:[6,188],disallow:[194,229],disappear:425,discard:[2,3,41,71,184,188,291,299,420,425,426],discontinu:[9,164,326,375],discourag:380,discov:[13,291],discret:[6,8,40,42,168,169,213,216],discuss:[],disk:[6,84,85,137,165,195,205,256,421],disloc:70,disord:[39,70],disp:[],dispar:394,disperion:[352,373],dispers:[3,6,7,9,142,252,318,319,343,352,373,378,384,393,407],displac:[],displace_atom:[],displace_box:59,displacemet:426,displai:[11,13,22,37,44,55,152,163,167,168,305,313,346,405],dispters:3,dissip:[6,206,213,252,287,288,341,353,361,378,379,405],dissolut:189,dist:[6,69,91,108,117,167,253,269,354,404,418,449],distanc:[3,6,7,9,12,20,21,29,39,43,45,46,47,48,49,51,53,54,55,56,58,59,61,63,64,66,69,71,72,73,74,75,76,77,81,86,89,90,93,103,104,105,106,108,114,115,116,117,118,120,133,139,142,144,145,146,147,151,166,167,168,169,177,181,184,185,189,190,191,192,194,195,196,199,205,211,216,226,227,228,229,233,241,251,252,256,260,261,268,269,270,273,274,275,276,277,278,285,286,288,289,290,293,295,296,297,298,299,300,304,318,319,321,324,326,328,329,330,333,336,337,338,339,340,341,342,343,344,345,347,349,350,351,352,353,354,355,356,357,359,360,361,362,363,367,368,369,370,371,372,373,374,375,376,377,378,379,380,383,384,385,386,387,388,389,390,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,418,421,423,426,432,433,437,441,443,447,449],distinct:[6,198,267,318,394],distinguish:[6,86,120,219,357],distort:334,distrbut:334,distribut:[],distro:[111,346,389,390],ditto:[8,11,12,14,15,16,17,18,115,190,421],div:8,divd:117,diverg:[3,12,39,270,288,425,443,450],divid:[3,6,16,41,91,112,117,121,141,142,152,163,169,181,182,183,188,194,251,286,293,298,318,326,328,358,393,432,440,448],divis:[6,216,339,367,377,420,423,441,448],dl_poli:7,dlambda:138,dlammps_async_imd:210,dlammps_bigbig:[12,39],dlammps_ffmpeg:[3,12,168],dlammps_gzip:[3,12,167,168,289,423,424,428],dlammps_jpeg:[3,12,168],dlammps_longlong_to_long:12,dlammps_memalign:[12,16],dlammps_png:[3,12,168],dlammps_smallbig:12,dlammps_smallsmal:12,dlammps_xdr:[12,167],dlen:433,dlmp_intel_offload:[12,16],dlo:[59,166,194,256],dlvo:[7,347,415],dm_lb:216,dmax:[278,324],dna:7,doc:[0,1,2,3,4,6,7,8,9,11,12,13,14,15,16,17,18,22,37,40,42,55,57,59,63,66,68,75,87,90,93,102,104,105,106,107,109,111,112,114,117,119,121,123,124,137,139,141,144,145,146,152,163,167,168,169,170,172,173,174,179,180,181,182,183,184,185,186,195,205,213,214,224,229,230,234,235,239,246,247,248,249,256,259,270,275,278,281,282,283,292,296,299,301,303,305,313,317,326,327,328,333,334,335,338,346,348,349,355,356,358,363,364,366,367,380,381,382,384,386,389,390,391,396,405,406,408,410,412,421,423,424,425,426,428,431,432,433,440,441,448,449,450,451],docuement:394,dodgerblu:169,doe:[0,1,2,3,5,6,7,8,9,11,12,14,15,16,17,18,29,33,38,39,41,50,54,56,59,62,63,67,70,71,87,88,91,104,110,117,118,123,124,127,132,134,138,143,144,145,146,148,150,152,157,163,164,166,167,168,169,172,178,179,181,184,187,188,190,191,192,194,198,200,202,205,206,209,211,213,214,216,219,225,229,230,231,232,234,235,246,247,248,249,257,258,259,263,265,268,270,278,281,283,285,286,290,293,294,295,298,299,300,301,306,307,309,310,312,317,318,319,320,321,327,328,329,334,335,336,337,338,339,341,343,344,345,347,348,349,350,352,353,354,355,356,357,359,360,361,362,364,365,366,367,368,371,372,374,375,376,378,379,380,381,382,384,390,391,392,393,394,396,397,398,399,400,401,402,403,404,406,407,408,409,410,411,412,414,415,416,418,419,420,421,423,424,425,426,427,430,431,433,434,435,436,437,440,441,443,448,452],doegenomestolif:7,doesn:[3,7,8,12,144,167,179,184,185,275,327,329,333,335,348,356,366,392,393,406,408,409,410,423,425],dof:[3,8,112,123,124,137,181,270,449],dof_per_atom:[124,181],dof_per_chunk:[124,181],doff:[327,423],doi:[6,193],domain:[3,6,7,12,13,18,39,41,42,58,61,62,71,118,133,143,146,166,168,169,172,179,188,192,194,195,209,212,216,229,230,253,265,270,290,295,296,318,319,328,333,354,384,418,420,423,427,440],domin:[1,357,437],don:[0,8,11,12,13,116,147,175,200,214,259,299,380,421,423],donadio:282,done:[1,3,6,7,8,12,14,15,16,17,18,19,38,39,41,56,59,62,71,138,141,144,147,164,168,169,178,179,181,183,184,185,186,188,189,190,191,192,194,195,203,205,210,211,213,214,221,229,234,235,246,247,249,250,252,253,254,259,267,270,271,273,278,281,282,283,285,287,288,301,303,317,318,319,326,328,329,332,333,335,343,355,364,365,366,373,379,380,384,392,404,407,412,418,419,420,421,424,427,428,431,441,443,448,449],donor:363,dot:[121,140,175,200,208,228],doti:[339,390],doubl:[1,2,3,6,8,9,11,12,14,15,16,17,39,87,194,203,258,299,303,317,319,332,333,339,358,362,392,393,419,423,427,431,436,448,449],dover:178,down:[3,6,7,8,11,39,71,192,213,278,294,333,357,384,422],downhil:[324,325],download:[5,7,8,9,11,12,13,17,210,365,391],downsid:6,downward:267,dozen:[8,12,107,172,392,393],dpack_arrai:12,dpack_memcpi:12,dpack_point:12,dpd:[],dpde:222,dproduct:336,dr_ewald:[118,271],drag:[],dragforc:216,drai:[227,260],drain:[209,294,326],dramat:[59,166,189,190,191,192,194,229,278,281,282,319,333,384,420],drautz:339,draw:168,drawback:259,drawn:[167,168,169,206,418],drayleigh:[227,260],dreid:[],drfourth:105,drho:[113,334,355],drift:[6,103,105,206,207,213,214,225,268,278,432,440,443],drive:[11,12,176,192,194,208,229,251,257,270,297,328],driven:[6,156],driver:[6,12,14,15,172,203,210],drop:[3,169,353],droplet:364,drsquar:105,drude:[],dry:202,dsecriptor:365,dsf:[],dsmc:[],dstyle:256,dt_collis:216,dt_lb:216,dt_md:216,dt_srd:278,dtilt:[59,194],dtneb:437,dtqm:260,dtype:[115,190],dual:[17,278,333],dudarev:143,due:[1,3,6,9,10,12,16,17,19,40,54,57,58,61,66,70,71,74,75,81,86,88,89,90,93,102,103,104,105,106,110,116,118,120,121,122,123,125,127,130,131,132,133,134,136,137,139,143,144,147,148,167,168,172,175,176,183,187,189,190,191,192,193,194,195,200,201,202,203,206,207,210,211,213,214,215,216,219,220,221,225,226,227,228,229,233,241,251,254,256,268,269,270,272,275,277,278,279,281,282,283,284,285,287,288,290,294,295,297,298,299,301,319,324,326,328,329,330,350,353,355,359,360,364,378,379,384,390,392,394,395,404,407,408,410,413,415,416,418,420,423,424,425,432,437,440,441,443,448,449],duffi:290,duin:[9,261,266,392,393],duke:319,dummi:[12,29,409],dump1:428,dump2:428,dump:[],dump_atom:8,dump_custom:8,dump_modifi:[],dumpcustom:8,dumptimestep:428,dunbrack:[6,20,150,344,435],dunweg:[213,215],duplic:[2,3,14,15,16,17,18,19,41,42,145,188,207,251,423,447],dupont:[5,7,13],durat:[37,55,122,123,125,126,127,129,130,131,132,133,136,137,163,169,181,205,265,290,313,361,405],dure:[2,3,6,8,9,12,16,17,38,39,41,56,71,87,126,145,148,164,167,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,194,195,196,199,200,201,202,203,204,205,206,207,208,209,210,211,213,214,215,216,217,218,219,220,221,222,223,225,226,228,229,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,319,326,328,332,333,353,377,384,393,407,418,419,421,423,426,428,430,431,433,435,437,438,441,448,451,452],dvector:8,dvlo:415,dvx:6,dx_lb:216,dy3:143,dyamic:12,dyanam:6,dyanmic:437,dynam:[],dynamo:[5,334,355,380],dyne:447,dyre:374,dysam:426,e28637:29,e_1:339,e_2:339,e_b:358,e_e:357,e_hbond:363,e_i:[6,339,358],e_j:[6,339],e_k:[339,357],e_kl:6,e_lj:[335,352],e_n:[339,357],e_nn:357,e_pr:357,e_rebo:335,e_tors:335,eaa:304,eaat:151,each:[0,1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17,18,20,21,23,24,25,26,27,28,29,30,31,32,33,35,36,37,38,39,40,41,42,43,45,46,47,48,49,50,51,53,54,55,56,57,59,61,62,63,64,66,67,68,70,71,72,73,74,75,76,77,78,80,81,83,85,87,89,90,93,94,95,96,97,98,99,100,101,102,103,104,105,106,109,110,111,112,113,114,115,116,117,118,119,120,121,123,124,125,126,127,128,131,132,133,134,136,137,138,139,140,141,142,143,144,147,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,166,167,168,169,170,171,172,173,174,175,176,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,205,206,207,208,209,210,211,212,213,214,215,216,217,219,220,221,222,223,225,226,227,228,229,231,232,233,234,235,236,237,238,239,241,242,243,244,245,246,247,248,249,251,252,253,254,255,256,257,258,259,261,262,263,265,267,270,271,272,273,274,275,276,277,278,279,280,281,282,283,285,288,289,290,291,292,293,294,295,296,298,299,300,301,303,304,306,307,308,309,310,312,313,314,317,318,319,321,325,326,327,328,329,331,332,333,334,335,336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351,352,353,354,355,357,358,359,360,361,362,363,364,367,368,369,370,371,372,373,374,375,376,377,378,379,380,383,384,385,386,387,389,390,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,410,411,412,413,414,415,416,417,418,420,421,423,424,425,426,427,428,430,431,432,433,435,437,438,440,441,443,447,448,449,450,452],eacn:[41,188],eam0d:252,eam3d:252,eam:[],eam_databas:13,eam_gener:13,eangl:441,earli:[41,181,183,184,185,186,188,264,271],earlier:[7,8,12,59,169,328,361,380,384,437],earliest:437,earth:357,easi:[6,7,8,11,13,87,121,167,173,174,175,176,184,187,200,208,209,211,213,214,272,281,282,283,295,298,300,327,423,426,431,433,449],easier:[8,9,13,16,167,168,252],easili:[8,11,168,169,294,328,420,430,439,448],eastwood:[318,319],eat:151,eatom:301,eaxmpl:6,eba:21,ebb13:151,ebb:21,ebond:[198,214,440,441],ebt:151,ec_ii:380,ec_ij:380,ec_jj:380,echo:[],eco:[392,393],ecoa:[392,393],ecoul:[107,198,214,392,393,441],ecp:[357,423],edg:[2,3,6,41,59,71,118,142,143,146,147,168,177,184,211,272,295,298,299,300,301,321,423,426,433],edge_histo:142,edge_threshold:142,edih:441,edim:286,edip:[],edit:[3,8,12,13,14,15,16,17,18,19,443],editor:13,edu:[7,9,11,13,355,378,389,392,393],edward:[9,17],eebt:151,eff:[],effect:[1,2,3,6,8,9,11,12,14,15,16,17,18,19,20,21,23,24,25,26,27,28,29,30,31,32,35,38,39,40,43,45,46,47,48,49,51,53,54,56,66,71,74,75,81,89,90,93,103,104,105,106,1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333,420],espresso:[9,264],essenti:[8,11,12,27,88,125,126,127,130,131,132,133,134,136,153,182,233,252,294,319,335,349,369,410,428,441],essex:29,establish:[87,209],estim:[1,3,6,10,12,38,41,56,91,121,178,188,199,227,278,285,318,319,324,384,393,407,437,441],esu:447,esub:380,eta:[6,216,229,260,261,263,294,356,358,360,390,409,447],eta_dot:229,eta_ij:390,eta_ji:358,etag:[40,423],etail:441,etap:229,etap_dot:229,etc:[1,2,3,6,7,8,9,10,11,12,13,15,16,17,39,40,42,54,61,68,89,90,91,94,109,110,113,115,121,122,124,125,126,127,128,130,131,132,133,134,136,138,144,146,147,148,157,167,168,169,172,178,179,180,181,183,184,185,186,189,190,194,195,203,205,206,213,229,256,267,271,290,291,299,303,317,318,326,327,328,329,331,355,356,364,377,379,388,392,393,406,408,410,418,421,423,424,425,430,432,433,437,439,440,441,443,447,448,450,452],ethernet:18,etol:[326,328,418,437],etot0:260,etot:[6,94,96,97,110,121,130,169,198,214,227,260,440,441],eu2:143,eu3:143,euler:[326,328],eulerian:178,euqat:398,europhi:216,evalu:[2,3,11,12,38,56,71,87,88,91,107,117,120,124,134,142,144,167,168,169,173,174,175,176,178,180,181,182,183,184,185,186,187,194,200,206,208,209,211,212,213,214,252,258,261,272,281,282,283,292,295,298,300,301,303,318,319,324,326,333,384,390,407,418,419,421,425,426,428,430,431,432,433,437,439,441,448,449],evalut:[303,421],evan:[132,247],evanseck:[6,20,150,344,435],evapor:[],evaul:[8,326],evdwl:[107,392,393,441],even:[3,6,8,12,15,16,17,18,34,39,41,52,57,59,61,63,70,71,119,145,146,160,164,167,169,172,173,174,179,180,181,183,184,185,186,188,189,190,192,194,195,198,211,214,227,229,230,252,265,267,270,271,278,286,290,293,295,299,301,311,318,324,326,328,333,338,357,358,361,364,384,394,413,423,424,426,428,429,430,432,433,435,438,440,441,443,452],evenli:[3,41,121,164,188,216,367,413,423],event:[],eventu:[3,6,12,15,146,261,437],ever:[54,56,212,278],evera:[347,360,394,405],everi:[0,1,2,3,6,8,11,12,15,16,39,41,71,72,91,113,119,132,147,167,168,169,170,172,173,174,175,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,194,195,199,202,203,205,207,209,210,211,216,217,225,229,230,233,250,251,252,256,257,258,259,260,261,262,263,265,267,268,270,271,273,274,278,280,281,282,283,284,285,286,289,290,291,292,293,301,303,317,319,328,329,330,333,353,354,364,377,392,393,401,417,418,419,423,425,427,428,430,431,432,437,438,439,441,448,452],everyth:[8,107],everywher:[116,371],eviri:357,evolut:[207,216,253,418],evolv:[216,253,291],ewald:[2,3,5,6,7,8,12,88,110,118,121,291,318,319,326,340,342,343,349,352,357,369,373,387,395,405,407,425],ewald_disp:352,ewalddisp:3,exact:[22,41,44,71,138,147,152,188,191,206,207,213,214,215,256,265,266,278,290,305,318,346,425,430,437,450,452],exactli:[3,6,12,14,17,38,41,56,59,71,91,123,128,135,144,164,173,174,183,188,194,199,206,213,214,215,230,240,241,248,252,260,278,283,284,297,333,346,353,355,361,364,367,378,384,407,425,426,433,437,448],exager:443,examin:[6,8,191,252],examp:[421,448],exampl:[],exce:[3,6,16,17,18,41,58,71,146,181,184,185,188,192,194,199,202,229,252,278,326,333,423,448],exceed:[3,41,59,188,194,229,278,431],excel:357,except:[1,2,5,6,8,11,14,16,20,21,22,23,24,25,26,27,28,29,30,31,32,35,37,38,40,41,43,44,45,46,47,48,49,51,53,54,55,56,59,60,71,89,90,108,109,112,117,121,122,123,124,125,126,127,128,130,131,132,133,134,135,136,137,144,148,150,151,152,153,154,155,156,158,159,161,162,163,164,166,167,169,172,175,181,182,183,187,188,192,194,201,204,205,208,211,213,215,229,230,231,232,233,234,235,236,240,241,244,246,247,248,249,253,262,263,270,272,273,275,278,281,283,284,290,294,301,303,304,305,306,307,308,309,312,313,314,318,319,321,323,327,328,329,331,332,333,334,335,337,340,341,342,343,344,345,346,347,348,349,351,352,353,355,356,357,358,359,360,361,362,363,364,367,369,370,371,372,373,374,375,376,377,378,379,381,385,386,387,389,392,393,394,395,397,405,406,407,408,409,410,412,414,415,416,418,420,421,423,425,426,428,431,432,433,434,435,437,441,443,447,448,449,451],excess:357,exchang:[2,3,6,8,9,61,62,172,178,179,205,213,262,270,286,290,293,318,333,357,438],exchange:318,excit:[9,357],exclud:[3,6,9,12,16,17,63,71,112,120,124,131,132,148,167,181,184,189,190,217,225,255,268,270,285,296,301,326,327,329,341,361,364,378,379,384,404,435],exclus:[1,3,9,12,16,87,333,348,432],excurs:418,exectubl:12,execut:[1,2,3,4,6,8,11,12,17,60,145,168,210,264,303,317,320,332,419,421,431,434,437,448],exemplari:206,exemplifi:357,exert:[6,211,214,265,297,298,299,319],exhaust:[178,332,448],exhibit:[229,325,357,432],exist:[3,6,7,8,11,12,13,37,55,59,68,70,144,145,163,168,169,172,177,187,190,192,195,205,255,256,258,301,304,306,307,309,313,322,327,333,364,392,413,419,421,423,424,425,434,435,436,448,449,450],exit:[2,3,11,12,41,57,167,188,317,332,421,422,431,440,448],exlanatori:3,exp:[],expand:[],expans:[12,120,167,434],expect:[1,3,8,12,13,14,15,16,17,18,19,41,42,71,102,125,136,142,164,188,200,205,207,226,251,257,259,260,265,270,301,319,329,346,380,384,418,421,423,425,428,432,437,448],expens:[6,10,71,169,251,255,270,290,301,318,319,329,333,421],experi:[6,13,15,17,187,195,210,219,228,257,269,270,324,328,353,384,432,437],experienc:[6,12,218,219],experiment:[318,333,437],expert:12,expertis:7,explain:[1,3,6,8,11,12,16,18,41,59,63,65,68,69,71,72,73,76,77,79,86,92,124,132,164,167,168,169,172,181,182,186,188,190,192,194,229,251,259,270,275,301,303,317,318,321,327,328,332,338,355,367,397,412,416,421,424,425,428,430,433,443,448,452],explan:[3,6,59,113,120,167,181,228,251,364,417,420,421,423,432],explanatori:[3,8,117,167,180,181,183,184,185,270,327,420,448],explantori:[3,266],explic:383,explicit:[6,9,11,22,44,77,87,113,116,138,152,173,174,194,305,323,335,336,339,344,346,355,357,368,378,411,417,420,424,427],explicitli:[3,6,8,12,14,15,16,17,18,19,20,21,23,24,25,26,27,28,29,30,31,32,35,38,40,43,45,46,47,48,49,51,53,54,56,71,109,112,122,131,134,142,144,150,151,153,154,155,156,158,159,161,162,164,167,169,175,184,187,194,201,204,206,208,213,229,231,232,233,234,235,236,244,246,247,249,259,260,262,270,272,273,281,283,284,290,294,304,306,307,308,309,312,314,327,333,334,335,337,340,341,342,343,344,345,346,347,348,349,350,352,353,354,355,356,358,359,360,361,362,363,364,367,368,369,370,371,372,373,374,375,376,377,378,381,384,385,386,387,389,394,395,397,398,399,400,401,402,403,405,406,407,408,409,410,411,412,414,415,416,423,425,432,433,435,436,443],explictli:[16,436],exploit:[9,15,17,253],explor:[118,143],expon:[3,261,263,355,360,363,377,383,395],exponenti:[87,390,406,416,437,448],expos:11,exposit:[178,353,354],express:[6,120,130,144,173,174,192,226,251,261,290,296,303,339,355,357,371,380,396,405,448],expressiont:339,extend:[],extens:[3,6,9,17,44,45,46,53,55,63,82,83,84,87,88,91,94,97,98,107,109,117,119,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,172,175,176,179,186,187,193,196,200,203,204,205,207,208,209,211,213,215,227,229,233,241,251,252,268,269,270,272,274,275,277,281,282,283,284,285,287,288,290,292,295,299,300,360,380,393,394,396,440,441],extent:[1,3,41,45,57,71,142,146,167,177,184,188,211,297,300,318,321,335,407,420,423,426],exterior:[3,6,299],extern:[],extra:[3,6,8,12,16,17,40,41,46,61,71,102,109,110,112,118,121,122,123,125,127,130,131,132,133,134,136,137,143,144,145,146,150,169,183,188,190,229,258,259,260,270,278,326,327,330,331,352,361,364,367,380,384,420,421,423,426,435,443,448],extract:[3,6,11,13,36,63,87,107,115,117,119,173,174,263,328,349,358,380,396,421,428,440],extract_atom:11,extract_comput:[11,421],extract_fix:11,extract_glob:11,extract_vari:11,extramak:[12,15],extrapol:1,extrem:[1,3,6,17,58,168,192,194,229,288,357,409,443],extrema:377,extrins:178,f77:[5,7,12],f90:[5,7,12],f_1:6,f_5:[140,292],f_a:[408,409,410],f_ave:117,f_c:409,f_f:410,f_fix_id:260,f_harm:288,f_i:390,f_id:[6,71,117,119,167,172,180,181,182,183,184,185,186,224,280,292,441,448],f_ij:390,f_indent:186,f_int:287,f_jj:91,f_k:390,f_langevin:290,f_max:[260,265],f_msst:227,f_r:[214,408,409,410],f_sigma:339,f_solid:288,f_ss:6,f_temp:214,face:[3,6,57,59,71,132,142,146,177,184,185,295,297,298,299,300,321,360,380,394,423,426],face_threshold:142,facet:142,facil:[0,12],facilit:[6,13],fact:[6,8,16,207,278,288,361,435],factor:[1,3,6,12,18,24,28,32,35,36,39,41,46,47,57,58,59,87,91,102,108,115,118,120,138,143,146,150,161,167,168,169,173,174,182,188,192,194,195,205,210,213,215,216,227,229,230,233,253,257,269,273,278,282,286,293,294,295,299,309,319,321,333,335,336,339,340,342,344,349,350,351,353,357,361,368,369,380,384,386,387,393,395,397,406,411,420,423,426,427,432,435,437,438,441,443,447,448],factori:[3,421],factoriz:318,fail:[3,11,12,59,148,192,195,318,326,328,351,393,421],fairli:[11,384,432,437],faken:73,falcon:210,fall:[3,6,169,183,256,421],fals:[86,301,303,448],fame:8,famili:420,familiar:[0,11],fan:390,far:[3,6,12,17,57,59,61,86,167,169,170,188,189,190,192,195,205,229,251,269,270,278,295,306,309,324,328,329,412,421,423,428,441],farago:213,farrel:[408,410],farther:167,fashion:[6,8,41,71,144,169,172,173,174,179,184,188,190,195,205,207,211,226,227,229,231,232,233,234,235,243,246,247,248,249,259,260,262,270,274,277,280,288,290,294,295,296,298,300,328,364,378,426,435,448,451],fasolino:366,fast:[6,7,9,12,13,17,39,167,238,260,291,318,319,341,378,379,405,407,425,430,432,441,449,452],faster:[1,6,9,10,11,12,14,15,17,18,20,21,23,24,25,26,27,28,29,30,31,32,35,38,40,41,43,45,46,47,48,49,51,53,54,56,61,63,105,109,112,122,131,150,151,153,154,155,156,158,159,161,162,164,167,169,172,175,187,188,201,204,208,212,213,229,231,232,233,234,235,236,244,246,247,249,257,261,262,270,272,273,278,281,283,285,287,290,294,304,306,307,308,309,312,314,318,319,330,331,333,334,335,337,339,340,341,342,343,344,345,346,347,348,349,352,353,355,356,358,359,360,361,362,363,364,367,369,370,371,372,373,374,375,376,377,378,381,385,386,387,389,394,395,397,405,406,407,408,409,410,412,414,415,416,418,432,436,443],fastest:[6,14,17,132,184,290,291,333,420],fatal:[3,440],fault:[70,393],faulti:12,fava:360,favor:191,favorit:7,fbmc:285,fcc:[],fcm:[243,448],fdirect:198,fdotr:365,fdti:87,fe2:143,fe3:143,fe_md_boundari:178,featu:8,featur:[],fecr:355,feedback:[7,210],feel:[7,210,211,219,251,299,301,328,384],felling:382,felt:299,femtosecond:447,fene:[],fennel:[349,369],fep:[],ferguson:[6,150,435],fermi:[1,12,15,130,333,410],fermion:[9,357],ferrand:[9,13],few:[1,3,4,5,6,7,10,11,12,13,14,17,18,39,170,180,181,182,183,184,185,186,214,229,256,259,261,273,292,318,326,327,328,335,420,423,428,432,434,448,450],fewer:[1,3,11,15,16,61,219,432],fewest:3,fextern:203,feynman:253,fff:421,ffield:[348,358,392,393],ffmpeg:[3,12,168],ffplai:168,fft:[1,3,7,12,14,15,88,109,110,121,252,318,319,432],fft_inc:[12,319],fft_lib:12,fft_path:12,fftbench:318,fftw2:12,fftw3:12,fftw:[11,12],fhg:[7,9],fictiti:[6,175,176,200,203,207,253,269,349,369,373,404],field1:[424,428],field2:424,field:[],fifth:[275,386],figur:[1,3,8,11,12,260,420,421],fij:352,file0:251,file1:[11,13,251,289,303,327,428,430,434],file2:[11,13,289,303,327,428,430,434],file:[],filenam:[3,12,13,38,41,56,164,167,168,169,170,178,181,182,183,184,185,186,188,193,251,255,258,261,262,263,266,267,270,271,289,290,315,316,317,328,334,335,339,349,355,356,358,366,380,381,382,386,390,391,392,393,396,406,407,408,409,410,419,420,421,424,425,430,434,441,448,450,451,452],filennam:430,filep:[3,167,169,425,430,452],filepo:267,fill:[7,144,168,256,290,321,329,339,393,426],filter:[169,178],final_integr:8,final_integrate_respa:8,finchham:[6,126,351],find:[0,3,4,6,7,8,11,12,13,14,16,38,39,56,61,71,73,87,117,147,164,170,179,191,192,202,205,228,251,257,265,269,324,326,328,329,349,364,369,373,380,405,407,443,448],find_custom:8,fine:[16,17,148,175,200,288,329,333,448],finer:[120,144,448],finest:318,finger:[144,166,226,426],finish:[6,11,41,188,303,315,317,318,330,332,333,412,428,448,449],finit:[],finni:[7,355,405],finvers:198,fiorin:[9,193],fire:[324,325,326,328,437],firebrick:169,first:[0,1,2,3,5,6,8,9,11,12,14,15,16,17,21,38,39,41,42,45,46,54,56,57,59,61,62,71,81,88,91,103,104,105,112,116,117,121,129,132,138,140,142,143,145,146,147,151,164,167,168,169,170,172,179,181,182,183,184,185,186,188,191,194,205,206,211,216,226,227,228,229,251,253,258,259,260,262,267,270,273,274,275,276,278,279,280,287,288,289,290,292,296,301,303,304,310,321,326,327,328,329,332,333,334,335,338,339,340,342,344,346,348,349,355,357,358,361,362,365,366,368,369,373,378,379,380,382,384,386,390,392,393,396,404,406,407,408,409,410,418,419,420,421,423,424,425,428,430,432,435,436,437,440,441,443,448,449,450,452],fischer:[6,9,19,20,150,344,435],fit:[3,6,9,12,38,56,164,269,278,335,339,366,380,384,400,407,409,431,448],five:[73,130,260,327,339,381,423,437],fix:[],fix_adapt:[138,174,377],fix_atom_swap:205,fix_bal:62,fix_deposit:[3,179,205,256],fix_evapor:[179,205],fix_flux:178,fix_gcmc:[179,327],fix_gl:207,fix_gld:207,fix_grav:256,fix_id:[3,192,227,229,231,232,233,234,235,257,260],fix_modifi:[],fix_mov:[166,296],fix_nh:8,fix_npt:207,fix_nvt:[179,205],fix_poem:[3,6],fix_pour:[3,195],fix_qbmsst:9,fix_qeq:[3,348],fix_rattl:273,fix_reax_bond:392,fix_rigid:[219,338],fix_saed_vtk:271,fix_setforc:8,fix_shak:273,fix_srd:3,fix_styl:233,fix_temp_rescal:284,fixedpoint:[192,229],fixextern:203,fixid:178,fji:352,flag1:[197,331],flag2:[197,331],flag:[3,8,11,12,14,15,16,17,18,40,66,74,75,81,86,89,90,93,103,104,106,118,139,143,147,167,168,169,170,186,191,193,197,210,213,217,219,225,226,252,259,270,275,277,278,285,289,298,301,316,319,327,331,332,333,335,363,368,380,404,418,420,421,423,424,425,427,428,429,433,448],flag_buck:343,flag_coul:[343,352,373],flag_lj:[352,373],flagfld:[341,378,379],flaghi:[3,341,378,379],flaglog:[341,378,379],flagn:197,flagvf:[341,378,379],flat:[6,290,295,296,300],flavor:[2,7,12,384],fld:[9,295,341,378,379],flen:336,flex_press:336,flexibl:[3,6,8,145,168,181,184,193,207,230,286,293,357,409,441],flip:[3,6,194,229,297,298],floor:448,flop:12,floralwhit:169,flow:[],fluctuat:[6,64,87,192,205,206,213,216,229,233,251,252,288,290,312],fluid:[],fluid_veloc:220,flush:[3,169,440],flux:[],flv:168,fly:[7,9,12,41,168,172,178,195,198,270,273,291,339,441,443],fmackai:9,fmag:196,fmass:253,fmax:[326,441],fmomentum:198,fmsec:[2,169,213,214,226,229,257,270,281,282,432,442,447,449],fname:317,fno:12,fnorm:[326,441],fnpt:198,fnvt:198,foce:364,fock:336,focu:273,fogarti:[9,263,393],foil:[120,251,396],fold:[276,432],folk:7,follow:[0,1,2,3,4,6,7,8,9,11,12,13,14,15,16,17,18,19,20,23,24,25,26,27,28,29,30,31,32,35,36,38,41,42,43,45,46,47,48,49,51,53,54,56,59,63,64,70,71,73,91,96,97,113,116,117,119,120,121,123,124,130,132,137,140,142,144,145,150,153,154,155,156,158,159,161,162,164,167,168,169,172,178,179,180,181,182,183,184,185,186,188,193,194,195,198,199,203,205,206,207,210,212,213,214,216,219,227,229,233,234,235,246,247,249,252,253,255,258,259,260,261,263,265,267,269,270,271,273,280,281,282,283,286,287,288,289,290,292,293,301,302,306,307,308,309,312,314,316,321,323,326,327,328,333,334,335,336,337,338,339,340,341,342,343,344,345,347,348,349,350,351,352,353,354,355,357,358,359,360,361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,386,387,389,390,391,392,39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288,319,356,379,392,393,421,448],interf:333,interfac:[],interfer:[229,335],interg:[6,443],intergr:[432,436],interi:379,interior:[3,6,41,299,426],interlac:380,interleav:[6,144,431],intermedi:[6,12,59,168,228,251,312,328,421,422,431,435],intermix:418,intermolecular:335,intern:[0,2,3,5,6,9,11,16,20,21,24,28,32,35,36,39,40,42,63,87,99,101,118,121,124,126,143,151,164,168,169,172,173,174,178,190,194,198,210,222,223,227,229,233,252,270,274,304,306,309,312,316,326,327,398,399,407,421,423,425,428,437,440,441,447,448,449,450],internal_element_set:178,internal_quadratur:178,internet:212,interpenetr:380,interpentr:[399,400,402],interpol:[6,15,38,56,100,164,168,169,178,216,251,318,319,328,339,384,393,401,407,408],interpret:[2,6,11,168,183,361,397,418,421,437,448],interrupt:260,intersect:[3,6,118,169,299,301,426],intersert:299,interspers:326,interstiti:142,intertia:[3,93],interv:[3,6,91,182,213,260,265,266,401,418,437,448],intestieti:118,intial:[6,333,335],intiial:[41,428],intiti:[3,277],intra:270,intra_energi:205,intramolecular:[29,205],introduc:[6,9,168,229,260,265,270,312,318,334,349,357,369,373,377,406,437],introduct:[],intsal:16,intuit:321,inv:[118,143,271],invalid:[3,12,71,89,147,241,328,378,379,425],invari:120,invent:273,invers:[],invert:[6,148,252],invis:299,invoc:[142,191,333,421],invok:[1,3,6,7,8,11,12,13,14,16,17,18,20,21,23,24,25,26,27,28,29,30,31,32,35,38,40,41,43,45,46,47,48,49,51,53,54,56,59,63,66,71,74,75,81,87,88,89,90,93,103,104,106,109,110,111,112,117,122,131,138,139,142,144,145,147,148,150,151,153,154,155,156,158,159,161,162,164,167,168,169,170,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,194,195,196,197,199,200,201,202,203,204,205,206,208,209,210,211,213,214,215,216,217,218,219,220,221,222,223,225,226,228,229,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,254,255,256,257,258,259,261,262,263,264,265,266,267,268,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,304,306,307,308,309,312,314,317,318,319,320,321,326,328,333,334,335,337,340,341,342,343,344,345,347,348,349,352,353,355,356,358,359,360,361,362,363,364,365,367,369,370,371,372,373,374,375,376,377,378,379,381,384,385,386,387,389,394,395,396,397,406,407,408,409,410,412,413,414,415,416,417,420,421,422,424,426,428,431,432,434,435,437,440,441,443,448,449],invokd:3,involv:[3,6,7,8,12,63,108,115,116,117,124,148,172,189,205,216,255,258,263,278,318,325,326,328,338,354,360,406,408,410,419,420,426,428,432,437],ioff:[327,423],ion:[6,7,250,275,290,319,339,350,358,359,380,405,410,416,423,443],ionic:[6,9,340,342,350,357,358,387,443],ioniz:[9,348,357],iparam:[3,190],ipi:[],ipp:[],ir3:143,ir4:143,irregular:[6,41,58,188,192,194,229,270],irrelev:386,irrespect:[378,379],irrevers:198,isbn:415,isel:[318,319],isenthalp:[229,230,231,232],ismail:[318,319,343,373],isn:[3,8,11,12,209],iso:[3,192,198,214,229,230,231,232,233,234,235,257,265,270,443],isobar:[229,230,234,235],isodem:357,isol:[3,147,301],isomorph:253,isotherm:[205,229,230,234,235,257],isotrop:[6,213,257,318,319,341,360,378,379],isovolum:271,isralewitz:274,issu:[1,3,6,9,11,12,13,14,15,17,18,20,21,23,24,25,26,27,28,29,30,31,32,35,38,40,43,45,46,47,48,49,51,53,54,56,59,71,73,81,103,109,112,122,131,150,151,153,154,155,156,158,159,161,162,164,168,175,178,187,191,192,195,200,201,204,205,208,213,227,229,231,232,233,234,235,236,244,246,247,249,253,257,259,262,270,272,273,277,281,282,283,288,294,300,303,304,306,307,308,309,312,314,319,327,328,331,334,335,337,340,341,342,343,344,345,347,348,349,352,353,355,356,358,359,360,361,362,363,367,369,370,371,372,373,374,375,376,377,378,381,385,386,387,389,394,395,397,404,406,407,408,409,410,412,414,415,416,423,425,432,435,440,441,448,449],ital:[392,393],itali:13,item:[6,7,8,41,167,169,188],iter:[3,6,12,39,41,63,175,176,187,188,192,198,200,203,211,252,261,262,270,273,285,301,303,317,324,325,326,328,332,418,428,432,437,441,448],ith:[71,117,119,180,181,182,183,184,185,186,280,292,441,448],itself:[2,3,4,6,7,8,9,11,12,13,18,42,59,91,107,135,167,168,169,170,182,193,198,214,224,228,264,270,290,301,303,327,328,349,358,360,364,365,407,421,427,430,431,435,448,452],ityp:[3,115,116,144,177,190,263,413],itype1:116,itype2:116,itypen:116,ivector:8,ivori:169,ixcm:270,ixi:[42,93,270,327,448],ixx:[42,93,270,327,448],ixz:[42,93,270,327,448],iycm:270,iyi:[42,93,270,327,448],iyz:[42,93,270,327,448],izcm:270,izrailev:274,izumi:409,izz:[42,93,270,327,448],j0jt:91,j20:182,j_m:120,jac:[6,150,435],jackson:383,jacobi:3,jacobsen:325,jagreat:13,jame:[9,19],janssen:251,januari:380,jaramillo:[7,9,13,357],jarzynski:274,jatempl:9,jcc:9,jcp:295,jec:13,jeff:13,jello:229,jensen:[213,318],jeremi:[9,382],jerom:9,jewett:13,jiang:[214,443],jiao:[9,13],jiht:[7,9],jik:339,jim:7,jku:7,jmake:12,jmm:120,joannopoulo:227,job:[12,60,273,431],jochim:[229,230],john:[7,13],johnson:13,join:[6,426],joint:[3,255,363],jon:[9,70],jonathan:9,jone:[1,3,6,7,9,10,12,13,45,46,64,87,1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Documentation","5. Accelerating LAMMPS performance","3. Commands","12. Errors","7. Example problems","13. Future and history","6. How-to discussions","1. Introduction","10. Modifying &amp; extending LAMMPS","4. Packages","8. Performance &amp; scalability","11. Python interface to LAMMPS","2. Getting Started","9. Additional tools","5.USER-CUDA package","5.GPU package","5.USER-INTEL package","5.KOKKOS package","5.USER-OMP package","5.OPT package","angle_style charmm command","angle_style class2 command","angle_coeff command","angle_style cosine command","angle_style cosine/delta command","angle_style cosine/periodic command","angle_style cosine/shift command","angle_style cosine/shift/exp command","angle_style cosine/squared command","angle_style dipole command","angle_style fourier command","angle_style fourier/simple command","angle_style harmonic command","angle_style hybrid command","angle_style none command","angle_style quartic command","angle_style sdk command","angle_style command","angle_style table command","atom_modify command","atom_style command","balance command","Body particles","bond_style class2 command","bond_coeff command","bond_style fene command","bond_style fene/expand command","bond_style harmonic command","bond_style harmonic/shift command","bond_style harmonic/shift/cut command","bond_style hybrid command","bond_style morse command","bond_style none command","bond_style nonlinear command","bond_style quartic command","bond_style command","bond_style table command","boundary command","box command","change_box command","clear command","comm_modify command","comm_style command","compute command","compute ackland/atom command","compute angle/local command","compute angmom/chunk command","compute basal/atom command","compute body/local command","compute bond/local command","compute centro/atom command","compute chunk/atom command","compute cluster/atom command","compute cna/atom command","compute com command","compute com/chunk command","compute contact/atom command","compute coord/atom command","compute damage/atom command","compute dihedral/local command","compute dilatation/atom command","compute displace/atom command","compute erotate/asphere command","compute erotate/rigid command","compute erotate/sphere command","compute erotate/sphere/atom command","compute event/displace command","compute fep command","compute group/group command","compute gyration command","compute gyration/chunk command","compute heat/flux command","compute improper/local command","compute inertia/chunk command","compute ke command","compute ke/atom command","compute ke/atom/eff command","compute ke/eff command","compute ke/rigid command","compute meso_e/atom command","compute meso_rho/atom command","compute meso_t/atom command","compute_modify command","compute msd command","compute msd/chunk command","compute msd/nongauss command","compute omega/chunk command","compute pair command","compute pair/local command","compute pe command","compute pe/atom command","compute plasticity/atom command","compute pressure command","compute property/atom command","compute property/chunk command","compute property/local command","compute rdf command","compute reduce command","compute saed command","compute slice command","compute sna/atom command","compute stress/atom command","compute temp command","compute temp/asphere command","compute temp/chunk command","compute temp/com command","compute temp/cs command","compute temp/deform command","compute temp/deform/eff command","compute temp/drude command","compute temp/eff command","compute temp/partial command","compute temp/profile command","compute temp/ramp command","compute temp/region command","compute temp/region/eff command","compute temp/rotate command","compute temp/sphere command","compute ti command","compute torque/chunk command","compute vacf command","compute vcm/chunk command","compute voronoi/atom command","compute xrd command","create_atoms command","create_bonds command","create_box command","delete_atoms command","delete_bonds command","dielectric command","dihedral_style charmm command","dihedral_style class2 command","dihedral_coeff command","dihedral_style cosine/shift/exp command","dihedral_style fourier command","dihedral_style harmonic command","dihedral_style helix command","dihedral_style hybrid command","dihedral_style multi/harmonic command","dihedral_style nharmonic command","dihedral_style none command","dihedral_style opls command","dihedral_style quadratic command","dihedral_style command","dihedral_style table command","dimension command","displace_atoms command","dump command","dump image command","dump_modify command","dump molfile command","echo command","fix command","fix adapt command","fix adapt/fep command","fix addforce command","fix addtorque command","fix append/atoms command","fix atc command","fix atom/swap command","fix ave/atom command","fix ave/chunk command","fix ave/correlate command","fix ave/histo command","fix ave/spatial command","fix ave/spatial/sphere command","fix ave/time command","fix aveforce command","fix balance command","fix bond/break command","fix bond/create command","fix bond/swap command","fix box/relax command","fix colvars command","fix deform command","fix deposit command","fix drag command","fix drude command","fix drude/transform/direct command","fix dt/reset command","fix efield command","fix enforce2d command","fix evaporate command","fix external command","fix freeze command","fix gcmc command","fix gld command","fix gle command","fix gravity command","fix heat command","fix imd command","fix indent command","fix ipi command","fix langevin command","fix langevin/drude command","fix langevin/eff command","fix lb/fluid command","fix lb/momentum command","fix lb/pc command","fix lb/rigid/pc/sphere command","fix lb/viscous command","fix lineforce command","fix meso command","fix meso/stationary command","fix_modify command","fix momentum command","fix move command","fix msst command","fix neb command","fix nvt command","fix nvt/eff command","fix nph/asphere command","fix nph/sphere command","fix nphug command","fix npt/asphere command","fix npt/sphere command","fix nve command","fix nve/asphere command","fix nve/asphere/noforce command","fix nve/body command","fix nve/eff command","fix nve/limit command","fix nve/line command","fix nve/noforce command","fix nve/sphere command","fix nve/tri command","fix nvt/asphere command","fix nvt/sllod command","fix nvt/sllod/eff command","fix nvt/sphere command","fix oneway command","fix orient/fcc command","fix phonon command","fix pimd command","fix planeforce command","fix poems","fix pour command","fix press/berendsen command","fix print command","fix property/atom command","fix qbmsst command","fix qeq/point command","fix qeq/comb command","fix qeq/reax command","fix qmmm command","fix qtb command","fix reax/bonds command","fix reax/c/species command","fix recenter command","fix restrain command","fix rigid command","fix saed/vtk command","fix setforce command","fix shake command","fix smd command","fix spring command","fix spring/rg command","fix spring/self command","fix srd command","fix store/force command","fix store/state command","fix temp/berendsen command","fix temp/csvr command","fix temp/rescale command","fix temp/rescale/eff command","fix tfmc command","fix thermal/conductivity command","fix ti/rs command","fix ti/spring command","fix tmd command","fix ttm command","fix tune/kspace command","fix vector command","fix viscosity command","fix viscous command","fix wall/lj93 command","fix wall/gran command","fix wall/piston command","fix wall/reflect command","fix wall/region command","fix wall/srd command","group command","group2ndx command","if command","improper_style class2 command","improper_coeff command","improper_style cossq command","improper_style cvff command","improper_style fourier command","improper_style harmonic command","improper_style hybrid command","improper_style none command","improper_style ring command","improper_style command","improper_style umbrella command","include command","info command","jump command","kspace_modify command","kspace_style command","label command","lattice command","log command","mass command","min_modify command","min_style command","minimize command","molecule command","neb command","neigh_modify command","neighbor command","newton command","next command","package command","pair_style adp command","pair_style airebo command","pair_style awpmd/cut command","pair_style beck command","pair_style body command","pair_style bop command","pair_style born command","pair_style brownian command","pair_style buck command","pair_style buck/long/coul/long command","pair_style lj/charmm/coul/charmm command","pair_style lj/class2 command","pair_coeff command","pair_style colloid command","pair_style comb command","pair_style coul/cut command","pair_style coul/diel command","pair_style born/coul/long/cs command","pair_style lj/cut/dipole/cut command","pair_style dpd command","pair_style dsmc command","pair_style eam command","pair_style edip command","pair_style eff/cut command","pair_style eim command","pair_style gauss command","pair_style gayberne command","pair_style gran/hooke command","pair_style lj/gromacs command","pair_style hbond/dreiding/lj command","pair_style hybrid command","pair_style kim command","pair_style lcbop command","pair_style line/lj command","pair_style list command","pair_style lj/cut command","pair_style lj96/cut command","pair_style lj/cubic command","pair_style lj/expand command","pair_style lj/long/coul/long command","pair_style lj/sf command","pair_style lj/smooth command","pair_style lj/smooth/linear command","pair_style lj/cut/soft command","pair_style lubricate command","pair_style lubricateU command","pair_style meam command","pair_style meam/spline","pair_style meam/sw/spline","pair_style mie/cut command","pair_modify command","pair_style morse command","pair_style nb3b/harmonic command","pair_style nm/cut command","pair_style none command","pair_style peri/pmb command","pair_style polymorphic command","pair_style quip command","pair_style reax command","pair_style reax/c command","pair_style resquared command","pair_style lj/sdk command","pair_style snap command","pair_style soft command","pair_style sph/heatconduction command","pair_style sph/idealgas command","pair_style sph/lj command","pair_style sph/rhosum command","pair_style sph/taitwater command","pair_style sph/taitwater/morris command","pair_style srp command","pair_style command","pair_style sw command","pair_style table command","pair_style tersoff command","pair_style tersoff/mod command","pair_style tersoff/zbl command","pair_style thole command","pair_style tri/lj command","pair_write command","pair_style yukawa command","pair_style yukawa/colloid command","pair_style zbl command","partition command","prd command","print command","processors command","python command","quit command","read_data command","read_dump command","read_restart command","region command","replicate command","rerun command","reset_timestep command","restart command","run command","run_style command","set command","shell command","special_bonds command","suffix command","tad command","temper command","thermo command","thermo_modify command","thermo_style command","timestep command","&lt;no title&gt;","uncompute command","undump command","unfix command","units command","variable command","velocity command","write_data command","write_dump command","write_restart command"],titleterms:{"break":189,"default":[37,39,40,55,57,58,59,61,62,71,87,88,102,103,105,107,118,120,124,132,133,137,143,144,147,149,163,165,166,167,168,169,170,171,173,174,175,177,178,179,181,184,185,186,189,190,192,193,194,195,199,202,205,206,211,213,214,215,216,217,219,224,227,229,230,233,247,248,252,253,256,257,258,259,260,262,265,267,268,270,271,278,280,285,286,287,288,291,293,295,297,301,313,316,318,319,321,322,324,325,327,329,330,331,333,336,339,341,357,378,379,384,392,393,404,405,418,419,420,423,424,426,428,430,431,432,435,437,439,440,441,442,447,449,450,451],"function":448,"long":[340,342,343,344,345,349,351,352,369,373,377,387,395],"new":8,"static":12,acceler:1,ackland:64,acknowledg:7,adapt:[173,174],addforc:175,addit:[12,13],addtorqu:176,adiabat:6,adp:334,airebo:335,alloi:355,amber2lmp:13,amber:6,angl:[8,65],angle_coeff:22,angle_styl:[2,20,21,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38],angmom:66,append:177,arrai:6,aspher:[6,82,123,231,234,237,238,246],atc:[9,178],atom:[6,7,8,64,67,70,71,72,73,76,77,78,80,81,85,95,96,99,100,101,110,111,113,120,121,142,177,179,180,259,448],atom_modifi:39,atom_styl:40,attract:5,aveforc:187,awpmd:[9,336],balanc:[41,188],barostat:6,basal:67,beck:337,berendsen:[257,281],between:6,binary2txt:13,bodi:[6,8,42,68,239,338],bond:[8,13,69,189,190,191,266],bond_coeff:44,bond_styl:[2,43,45,46,47,48,49,50,51,52,53,54,55,56],bop:339,born:[340,351],boundari:[7,57],box:[6,58,192],brownian:341,buck:[342,343,351],bug:3,build:[11,12],calcul:6,call:12,categori:2,centro:70,ch2lmp:13,chain:13,change_box:59,charmm:[6,20,150,344,377],chunk:[6,66,71,75,90,93,104,106,114,124,139,141,181],citat:7,class2:[21,43,151,304,345],clear:60,cluster:72,cmm:9,cna:73,code:6,coeffici:6,colloid:[295,347,415],colvar:[9,13,193],com:[74,75,125],comb3:348,comb:[262,348],come:5,comm_modifi:61,comm_styl:62,command:[2,6,8,12,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351,352,353,354,355,356,357,358,359,360,361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,386,387,388,389,390,391,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,417,418,419,420,421,422,423,424,425,426,427,428,429,430,431,432,433,434,435,436,437,438,439,440,441,442,444,445,446,447,448,449,450,451,452],common:3,comparison:1,compos:6,comput:[2,6,8,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,448],compute_modifi:102,condit:7,conduct:[6,286],constant:6,constraint:7,contact:76,coord:77,core:6,correl:182,cosin:[23,24,25,26,27,28,153],cossq:306,coul:[340,342,343,344,345,349,350,351,362,369,373,377,387,395],coupl:6,creat:190,create_atom:144,create_bond:145,create_box:146,createatom:13,creation:7,csld:282,csvr:282,cubic:371,cuda:[9,14,109,112,122,131,175,187,201,204,208,229,236,272,273,281,283,294,340,342,344,345,355,361,362,369,370,372,375,385,406,408],custom:8,cut:[49,336,342,345,349,352,357,359,369,370,377,383,387],cvff:307,damag:78,data2xmovi:13,data:6,databas:13,deby:[349,369],deform:[127,128,194],delete_atom:147,delete_bond:148,delta:24,deposit:195,descript:[20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,16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\ No newline at end of file
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12,15,17,39,41,71,91,164,179,184,188,189,190,195,202,205,211,212,269,273,278,286,288,293,301,303,317,326,327,328,329,330,333,354,365,368,384,393,404,418,420,421,423,431,437,440,441],checkf:164,checkqeq:393,checku:164,chem:[6,13,20,21,25,39,40,43,45,46,87,88,112,121,150,151,161,193,198,206,207,214,216,228,229,230,247,248,253,257,260,262,270,274,278,281,282,285,286,287,288,295,304,312,314,318,319,325,328,335,340,344,345,348,349,350,352,353,357,359,360,362,363,369,373,374,377,380,383,384,387,404,411,432,435,437,443],chemic:[9,118,138,143,167,178,179,205,261,266,267,285,319,392,393,400],chemistri:[9,260,261,263,339,357,392,393],chen:290,cheng:348,chenoweth:[392,393],chenoweth_2008:[392,393],chi:[92,133,166,251,261,263,358,360,449],chiefli:391,child:8,chip:[7,12,17,333,436],chipot:193,chiral:312,chmod:[11,12],cho:380,chocol:[7,169],choic:[3,6,12,15,16,18,40,41,54,87,121,123,137,148,164,181,184,185,188,191,194,195,207,213,216,227,229,253,261,270,285,313,319,324,325,328,330,333,364,377,384,388,423,432,433,436,437,442,443,447],choos:[1,3,6,7,8,12,16,17,18,29,39,54,87,117,134,135,168,189,190,191,192,195,202,213,216,227,229,231,232,233,234,235,257,278,282,296,318,319,325,413,418,420,432,438],chose:[408,410],chosen:[2,3,6,12,17,120,144,147,156,164,168,174,179,192,195,202,205,206,214,216,227,229,233,253,256,267,278,282,285,286,291,293,294,300,319,320,325,333,357,361,367,368,371,395,408,418,432,437,443],chri:142,christian:[7,9,14,17],christoph:7,chunk:[],chunkid:[66,75,90,93,104,106,114,124,139,141,181],chute:[4,10,208],ciccotti:273,cieplak:[6,150,435],cii:182,cij:182,circular:[3,6,123,165],circumst:18,circumv:265,citat:[],cite:[3,7,8,12,213],cko:2,cl1:143,clarendon:[29,352],clarifi:[7,408,410],clariti:303,clark:387,class2:[],classic:[0,3,5,6,7,8,9,203,253,260,265,290,314,357],classifi:[9,405],claus:421,clean:[6,12,14,15,17,431],cleanli:[422,451],clear:[],clearli:7,clebsch:120,clermont:[9,13],clever:427,click:[2,11,22,37,44,55,144,152,163,168,210,305,313,328,346,405],client:[210,212],climb:[228,328,437],clinic:[7,13],clo:[133,166,449],clock:[12,418,437],clockwis:296,close:[3,6,11,12,13,39,41,67,121,147,167,190,191,192,207,214,216,229,247,270,273,296,299,317,319,322,324,325,328,333,335,339,349,350,380,384,410,427,433,443,445],closer:[3,41,116,142,166,167,188,192,196,287,328],closest:[190,251,270,293,360,394,404,413],cloud:443,clovertown:18,clsuter:72,clump1:[255,270],clump2:[255,270],clump3:[255,270],clump:270,cluster:[],clutter:[3,9],cmap:423,cmatrix:207,cmax:380,cmd:[11,12,253,434],cmin:380,cmm:[],cn1:182,cn2:182,cna:[],cnn:182,cnr:[9,13],cnt:[364,427],co2:[40,143,273,327],coars:[7,9,29,36,40,54,156,255,270,278,362,395,435],coarser:[319,448],coarsest:120,code:[],coeff:[3,7,8,12,21,22,33,44,50,150,151,152,157,304,305,310,346,364,368,384,397,423,425],coeffcient:423,coeffici:[],coefficienct:353,coefficient0:355,coefficient1:355,coeffieci:[6,337],coeffincientn:355,coexist:[9,205,357],cohes:[6,358,380],coincid:[205,299,344,378,379,418],cold:[6,129,209,329,443],coldest:286,coleman8:9,coleman:[9,118,143,271],colin:9,collabor:[7,8,9,15],collect:[3,6,7,8,9,13,40,42,66,75,83,90,93,98,104,106,114,124,132,139,141,144,167,169,181,193,219,225,255,265,268,270,301,318,327,329,347,367,423,430,436,452],collid:[199,278,300],colliex:143,collinear:[3,255],collis:[3,216,278,296,300,354,361,416],colllis:278,colloid:[],colombo:39,colon:[170,301,424],color1:169,color2:169,color:[3,9,41,167,168,169,188,206,260,265],column:[3,6,9,13,42,63,65,66,67,68,69,71,75,77,79,81,90,92,93,104,106,108,110,113,114,115,116,117,119,120,121,124,132,139,141,142,143,164,167,169,172,180,181,182,183,184,185,186,219,226,227,260,270,279,280,290,300,359,363,392,393,424,438,440,448],colvar:[],colvarmodul:12,com:[],comamnd:194,comand:[191,425],comannd:333,comb3:[],comb:[],comb_1:262,comb_2:262,combiant:350,combin:[3,6,7,9,11,13,36,40,63,65,69,79,87,92,108,115,123,137,167,168,178,183,210,219,229,253,259,282,291,299,302,304,318,319,321,325,333,347,349,350,357,358,364,376,377,396,406,408,410,415,426,431,443,448],come:[],comfort:[12,13],comm:[0,3,12,61,73,210,212,213,319,328,333,353,384,389,407],comm_modifi:[],comm_styl:[],command:[],comment:[2,7,11,12,38,56,150,164,167,214,270,290,327,328,334,355,356,358,368,380,386,393,396,406,407,408,409,410,420,421,423,443,448],commerci:7,commmand:[3,6,12,59,107,248,417,418,420,437,451],common:[],commonli:[3,6,12,17,25,57,59,105,146,167,168,170,314,362,371,396,408,410,423,426,435],commun:[1,3,6,7,8,10,11,12,14,15,16,18,40,41,58,61,62,71,147,148,168,169,188,189,190,192,193,194,210,212,216,218,219,220,229,252,259,261,262,263,270,278,290,301,318,329,330,331,333,354,388,420,421,425,432,433,450,452],communc:318,comp:[7,212,213,273,319,328,357,384,389,394,403,407,409],compact:[63,172,346,405],compani:[5,7],compar:[1,3,4,6,8,12,17,39,86,110,118,127,142,143,152,163,169,198,261,301,303,318,319,326,328,380,418,437,438,443,447],comparison:[],comparison_of_nvidia_graphics_processing_unit:14,compass:[7,21,22,37,43,44,55,151,152,163,304,305,313,345,405],compat:[3,5,7,8,9,11,12,13,17,18,41,71,117,119,155,167,170,174,180,181,182,183,184,185,186,188,252,264,282,285,292,295,298,318,333,365,384,407,420,421,448],compens:[6,189,190,268,329,357],compet:289,competit:319,compil:[3,7,8,9,10,12,13,14,15,16,17,18,19,142,167,168,170,210,289,319,333,423,424,428],compl:17,complain:[12,17],complement:380,complementari:[7,349,369],complet:[3,6,9,12,15,41,59,71,169,184,188,193,219,253,256,259,278,289,291,303,317,328,333,358,412,418,423,428,431,435,437,440,443,448],complex:[6,8,11,12,13,25,40,42,62,120,132,144,145,216,299,316,328,357,407,421,423,426,448],compli:[285,289],complic:[6,7,9,12,13,179,205,421],complier:12,compon:[3,6,8,12,61,63,66,67,73,81,88,89,90,91,93,94,97,104,105,106,107,108,109,110,112,113,117,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,136,137,139,140,141,167,168,169,175,176,180,181,182,183,184,185,186,187,191,192,194,195,200,203,208,212,213,216,219,221,225,226,228,229,230,233,234,235,246,247,249,250,252,253,254,257,268,270,272,273,274,275,278,281,282,283,285,292,293,298,299,300,318,321,325,326,327,328,333,353,357,361,378,379,396,423,424,433,441,448,449],componenet:6,composit:[6,179,216,355],compound:[348,357,358],compres:[71,114,181],compress:[3,6,59,71,114,147,167,168,169,181,194,227,233,257,260],compris:[40,299,367,394,412],compton:[118,143],comptu:[3,6],compuat:319,comput:[],computation:[3,6,189,190,290,339],computational:443,compute_arrai:8,compute_fep:[174,377],compute_group_group:205,compute_inn:8,compute_ke_atom:8,compute_loc:8,compute_modifi:[],compute_peratom:8,compute_sa:[118,271],compute_scalar:8,compute_temp:8,compute_ti:174,compute_vector:8,compute_xrd:143,concaten:[2,3,451],concav:299,concentr:355,concept:[6,124,134,181,432],conceptu:[3,6,71,132,192,194,328,349,364,380,428],concern:[6,73,87,206],concis:[11,289],conclud:12,concret:8,concurr:[9,16,319],conden:[290,408,410],condens:[6,126,290,335,351,355,369],condit:[],conducit:6,conduct:[],cone:426,confid:[3,437],config:[12,167,420],configfil:193,configur:[1,6,12,15,17,38,59,146,164,166,167,168,172,192,193,194,195,199,205,212,213,241,253,261,289,316,326,328,335,339,356,380,406,408,410,418,423,425,426,437],confin:[423,437],conflict:[3,40,384,421],conform:[3,6,13,59,191,192,228,269,274,289,312,328,357,435],confus:3,conjuct:353,conjug:[7,8,213,325,357,392,393],conjunct:[6,7,71,86,87,114,127,132,138,144,148,169,173,174,213,216,220,241,256,257,261,262,263,265,270,278,286,293,298,318,319,328,340,342,346,349,353,357,363,369,387,395,411,423,426,430,443,452],connect:[3,6,87,129,147,191,210,255,270,273,275,328,350,361,404,410,420,421,427,443],conput:3,consecut:[3,11,12,39,71,144,169,173,174,195,210,211,349,369,373,418,424,426],consequ:[1,6,290,368,437],conserv:[3,172,179,191,198,199,206,209,213,215,216,220,225,227,229,241,270,273,281,282,286,293,294,298,328,352,353,361,375,432,437],consid:[6,9,70,71,78,87,115,129,130,147,167,169,173,174,180,182,184,188,190,191,195,217,230,252,270,285,286,289,290,293,319,346,357,364,393,394,404,418,419,421,424,425,426,428,431,433,441,443,448],consider:[6,8,213,214,281,282,283,333,432],consist:[3,6,8,9,11,12,40,42,65,69,79,92,104,108,111,112,115,124,127,129,144,156,166,170,175,176,181,194,195,198,200,203,206,213,214,215,226,229,231,232,233,234,235,236,237,239,240,241,242,244,245,246,247,248,249,257,260,265,267,269,270,281,282,283,284,294,318,319,321,327,328,333,335,339,341,347,349,357,360,378,379,380,384,394,407,413,421,423,424,426,427,428,435,443,448],consistent_fe_initi:178,consit:270,constant:[],constitu:[3,6,219,270,295,299,347,394],constrain:[3,6,8,122,123,124,125,127,130,131,132,133,134,136,137,172,181,195,205,206,211,219,223,255,256,268,270,273,276,286,293,326,327,357,428,435,443],constraint:[],construct:[6,8,14,38,54,56,61,64,67,70,72,73,77,118,120,143,192,229,252,269,299,329,333,352,384,404,406,407,426,427,448],constructor:8,consult:393,consum:[1,265,388,448],consumpt:316,contact:[],contain:[0,1,2,3,4,6,8,9,11,12,13,17,18,19,38,40,41,56,63,87,91,116,118,120,124,132,142,143,144,146,150,152,163,164,167,168,169,170,172,173,174,178,180,181,182,183,184,185,186,188,193,195,200,207,211,212,213,214,216,227,241,251,252,255,256,258,260,263,267,270,271,278,285,289,290,299,300,303,317,319,327,328,331,332,334,335,336,339,348,349,352,355,356,357,364,365,380,386,390,391,392,393,396,406,407,408,409,410,411,418,419,420,421,423,424,425,426,428,430,432,435,437,440,441,443,448,450,452],content:[12,18,393,439,441],context:[3,6,8,12,17,117,169,189,190,195,255,267,294,325,415,423,430,439,447,448,449],contibut:70,contigu:420,contin:16,continu:[0,2,3,5,6,9,12,13,14,41,71,81,103,104,140,169,172,173,174,179,181,182,183,184,185,186,188,191,192,193,194,195,205,206,207,209,210,211,213,214,215,221,226,227,229,231,232,233,234,235,246,247,248,249,254,256,259,260,270,271,274,277,278,280,287,288,290,296,299,303,317,332,333,339,353,354,371,374,392,393,394,409,418,421,423,425,426,431,437,440,441,448,450],continuum:[6,7,9,178,290],contour_integr:178,contract:[59,192,194,229,257,270],contradictori:3,contrain:273,contraint:241,contrari:[207,214],contrast:[1,6,42,55,64,129,194,301,415,451],contrib:290,contribut:[3,5,6,7,8,9,12,13,17,63,66,68,70,71,74,75,77,80,84,87,88,89,90,91,93,102,104,106,107,108,109,110,112,114,117,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,174,179,180,181,182,183,184,185,186,192,205,213,216,219,220,224,230,247,248,255,256,264,267,270,271,273,292,318,326,328,336,353,354,355,357,364,378,379,384,392,393,435,441,443],contributor:12,control:[3,5,6,7,8,11,13,16,27,29,41,87,91,120,153,167,168,172,178,179,188,192,193,194,209,210,213,214,229,231,232,233,234,235,257,262,270,281,282,283,290,294,316,318,330,357,360,392,393,406,410,418,420,432,438,439],control_typ:178,controlfil:393,convect:91,conveni:[6,12,29,167,170,186,271,321,396,448],convent:[3,8,9,29,155,162,163,169,269,275,302,355,357,448],converg:[3,6,41,88,167,168,170,175,188,191,192,200,203,233,260,262,265,269,273,324,325,326,328,348,349,369,418,430,437],convers:[3,8,120,168,169,179,182,257,318,349,350,351,357,369,373,377,387,421,437,447],convert:[2,3,4,5,6,7,8,12,13,20,21,24,28,32,35,36,59,63,71,91,144,151,167,168,169,186,227,301,304,306,309,312,321,328,334,355,408,410,416,421,423,424,425,430,440,443,447,448,450,452],convex:299,convinc:[7,12],cooki:7,cool:[7,134,209,268],cooordin:167,cooper:[5,7],coord123:114,coord1:[3,114,181,184,185],coord2:[3,114,181,184,185],coord3:[3,114,181,184,185],coord:[],coordiat:326,coordin:[1,3,4,6,7,8,11,13,14,15,17,40,41,42,59,61,62,63,66,68,71,74,75,77,81,87,89,90,93,103,104,106,113,114,116,120,127,133,139,141,142,144,148,166,167,168,169,170,172,175,180,181,183,184,185,188,189,190,191,192,193,194,195,198,200,201,203,205,208,209,210,211,212,213,214,226,228,229,231,232,234,235,247,250,251,252,255,256,257,267,268,270,272,273,274,275,276,277,278,280,288,289,290,297,298,300,301,321,326,327,328,333,334,335,338,356,418,423,424,426,428,431,433,437,443,448,449],coordn:[114,181],coorind:104,copi:[0,3,4,8,11,12,15,17,40,119,168,290,328,346,392,421],copper:416,coproccesor:16,coprocessor:[1,4,7,9,16,17,333,436],coproprocessor:17,copy_arrai:8,copyright:[7,8,255],coral:169,core:[],core_shel:126,coreshel:[6,9,342,349,351],cornel:[6,150,435],corner123i:113,corner123x:113,corner123z:113,corner1i:113,corner1x:113,corner1z:113,corner2i:113,corner2x:113,corner2z:113,corner3i:113,corner3x:113,corner3z:113,corner:[3,6,40,113,168,299,300,321,412,423],cornflowerblu:169,cornsilk:169,corpor:16,corr:348,correct:[3,6,9,11,12,16,17,59,87,88,102,110,116,126,131,138,168,194,207,213,229,230,247,255,257,260,289,295,299,318,328,334,335,336,337,338,339,340,341,342,343,344,345,347,348,349,350,351,352,353,354,355,356,357,359,360,361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,387,389,390,391,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,412,414,415,416,423,438,441,443],correction_max_iter:178,correctli:[3,8,9,11,17,71,81,102,103,122,123,125,127,129,130,131,132,133,136,137,140,167,169,175,195,200,203,214,223,229,230,263,270,273,275,277,296,299,328,329,333,351,379,420,421,423,447,449],correl:[],correspond:[1,2,6,8,11,12,14,20,21,22,23,24,25,26,27,28,29,30,31,32,35,38,40,43,44,45,46,47,48,49,51,53,54,56,70,71,87,96,97,109,112,113,114,115,118,119,120,122,123,131,138,143,150,151,152,153,154,155,156,158,159,161,162,164,167,168,169,173,174,175,181,183,184,185,187,190,192,194,201,203,204,208,213,216,217,225,226,227,229,231,232,233,234,235,236,241,244,246,247,249,252,253,257,262,270,272,273,281,283,285,294,295,296,298,299,300,302,304,305,306,307,308,309,312,314,319,323,325,327,328,334,335,337,340,341,342,343,344,345,346,347,348,349,352,353,355,356,357,358,359,360,361,362,363,364,367,369,370,371,372,373,374,375,376,377,378,380,381,384,385,386,387,389,390,392,393,394,395,396,397,406,407,408,409,410,412,414,415,416,418,420,421,423,424,426,436,437,438,440,441,443,448],correspondingli:[378,379,432],cosin:[],cosineshift:27,cosmo:[207,212],cossq:[],cost:[1,6,10,11,12,17,39,41,71,109,118,121,143,168,169,181,184,185,188,189,190,202,229,262,290,318,319,331,349,369,373,384,406,420,432],costheta0:[406,408,410],costheta:390,costli:[11,88,207,329],couett:4,coul:[],could:[2,3,6,9,11,12,17,33,41,50,59,66,71,75,87,90,93,104,106,109,112,114,124,134,139,141,157,167,168,169,173,174,179,181,182,184,188,194,203,212,259,260,261,265,268,270,272,278,279,285,289,290,291,295,299,301,303,310,315,317,324,326,329,333,336,359,363,364,392,393,419,420,421,423,425,427,430,431,439,443,448,449],coulomb:[3,5,6,7,8,9,10,12,14,15,18,88,107,108,121,145,149,261,263,291,318,319,326,333,340,342,343,344,345,348,349,350,351,352,357,361,362,364,369,373,377,384,387,392,393,395,405,410,411,415,428,435,441,443,447],coulommb:6,cound:3,count:[1,3,6,8,10,11,12,41,63,68,77,91,114,116,117,132,142,148,175,176,179,181,183,184,185,187,188,195,200,202,205,211,229,241,256,273,281,282,299,319,326,327,328,330,333,359,363,384,441,448],counter:[296,418,429,431,437],counterbal:209,counterpart:[167,270,418],counterproduct:18,coupl:[],cours:[3,8,138,167,173,174,206,269,275,289,295,297,298,300,301,319,378,397,420,423,436,443,448,450],coval:[6,29,357,380,443],covari:207,cover:[6,71,164,169,178,216,357,367,412],coverag:[71,184],cpc:212,cpp:[1,3,6,8,9,11,12,13,87,167,173,174,203,273],cpu:[1,3,4,9,10,12,14,15,16,17,18,63,71,169,172,198,214,291,316,319,333,346,405,418,436,437,440,441],cpuremain:441,cr2:143,cr3:143,crack:[4,329],crada:[5,7],crai:[5,7,13,18,167],crash:[3,329,443],craympi:333,creat:[],create_atom:[],create_bond:[],create_box:[],create_elementset:178,create_faceset:178,create_nodeset:178,createatom:[],creation:[],crimson:169,critchlei:255,criteria:[3,116,145,168,169,189,190,191,224,326,389,412,425,428,448],criterion:[41,142,144,147,179,188,191,205,241,262,296,301,326,328,348,357,361,428,437,438],criterioni:437,critic:[48,49,227,285,290,326],cross:[3,12,22,71,89,123,152,167,168,180,184,190,194,226,228,247,270,275,277,286,293,305,321,328,344,353,354,355,362,363,364,369,371,373,390,395,408,410,423,427,433,450],crossov:1,crossterm:423,crozier:[0,7,13],crucial:260,crystal:[4,6,13,73,251,252,288,329,427,441,443],crystallin:[6,252,321,409,443],crystallis:285,crystallogr:[118,143],crystallograph:[321,441],crystallographi:[118,143,321],cs1:143,cs_chunk:6,cs_im:[40,423],cs_re:[40,423],csanyi:[120,391,396],cscl:380,csequ:6,csh:[11,12,346],cshrc:[11,12],csic:[356,406,408,410],csinfo:6,csisi:[356,406,408,410],csld:[],cst:355,cstherm:6,cstyle:420,csvr:[],ctcm:[334,355],ctemp_cor:198,cterm:274,ctr:9,ctype:11,cu1:143,cu2:143,cu3au:380,cube:[6,41,142,147,188,198,299,321,443],cubic:[],cuda:[],cuda_arch:15,cuda_get:15,cuda_hom:15,cuda_prec:15,cufft:14,cuh:339,cummul:[3,6,186,189,190,191,193,202,207,213,215,278,281,282,283,284,286,293,363,441],cumul:[6,179,181,183,184,185,199,205,213,227,229,233,241,270,271,328],curli:2,current:[0,1,3,5,6,7,8,9,11,12,13,15,16,17,18,40,41,42,59,61,63,71,73,81,87,102,108,116,117,121,124,132,140,142,145,148,167,168,169,170,173,174,178,179,181,184,185,186,188,189,190,191,192,193,194,195,199,200,203,205,207,210,211,213,219,226,229,230,234,235,241,246,247,249,255,261,262,264,267,268,269,270,273,274,276,277,278,281,282,283,289,290,293,294,295,296,297,298,300,301,303,316,317,318,319,322,323,325,326,327,328,333,339,346,348,352,355,357,358,361,365,368,378,379,380,381,382,384,390,392,393,397,408,410,411,413,418,419,420,421,423,424,425,426,427,429,430,431,433,435,437,438,440,441,448,449,450,451,452],curv:[6,144,205,252],curvatur:[360,394,416],custom:[],cut0:421,cut1:432,cut2:432,cut:[],cuthi:[251,263],cutinn:[341,378,379],cutlo:[251,263],cutmax:390,cutoff1:[345,352,369,373,377,387,395],cutoff2:[340,342,343,345,351,352,369,373,377,387,395],cutoff:[3,6,10,16,18,39,45,46,54,55,61,70,72,73,77,87,108,115,116,120,142,145,147,190,191,196,251,260,261,263,265,267,270,278,291,295,299,301,318,319,326,329,330,331,333,334,335,336,337,338,339,340,341,342,343,344,345,347,349,350,351,352,353,354,355,356,357,358,359,360,362,363,364,365,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,386,387,388,389,390,392,393,394,395,396,397,398,399,400,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,421,425,428,432,443],cutoffa:356,cutoffc:356,cuu3:355,cval:143,cvd:285,cvel:274,cvff:[],cwiggl:[3,226,295,298,300,448],cyan:[2,168,169],cycl:[3,205,227,229,230,233],cyclic:[3,164],cygwin:12,cylind:[3,4,168,211,256,296,299,426],cylindr:[6,211,275,296],cypress:333,cyrot:339,cyrstal:252,d3q15:216,d3q19:216,d_double_doubl:15,d_e:290,d_flag2:259,d_flag:259,d_name:[113,167,259,280,433],d_single_doubl:15,d_single_singl:15,d_sx:259,d_sy:259,d_sz:259,daan:288,dai:12,daili:12,daivi:247,damag:[],dammak:265,damp:[3,6,172,177,213,214,215,220,229,230,233,257,260,265,270,281,282,294,296,297,325,326,328,340,342,344,349,352,357,361,369,377,387,395,405,411,437,443],damp_com:214,damp_drud:214,dampen:[270,443],dampflag:[296,361],dan:17,danger:[3,12,205,301,353,441],dangl:147,daniel:9,darden:[319,352],darkblu:169,darkcyan:169,darken:168,darkgoldenrod:169,darkgrai:169,darkgreen:169,darkkhaki:169,darkmagenta:169,darkolivegreen:169,darkorang:169,darkorchid:169,darkr:169,darksalmon:169,darkseagreen:169,darkslateblu:169,darkslategrai:169,darkturquois:169,darkviolet:169,dasgupta:261,dash:[361,440],dat:[6,91,164,178,419],data2xmovi:[],data:[],data_atom:8,data_atom_hybrid:8,data_bodi:8,data_vel:8,data_vel_hybrid:8,databas:[],datafil:[12,13,271],dataset:271,datatyp:3,date:[0,6,12,13,392,393,448],datom1:115,datom2:115,datom3:115,datom4:115,datum:[3,6,42,65,68,69,79,92,108,115,167,182],davi:295,david:[9,19,318,319,408,410],daw:[355,390],dbg:14,dcd:[3,6,7,167,168,169,170,253,424,428],ddim:166,deactiv:377,dealt:212,debug:[6,7,11,12,13,14,17,118,143,144,253,258,316,318,333,365,384,413,421,422,425,430,433,440,448],deby:[],decai:[349,416],decid:[3,6,12,16,71,226,259,270,291,438],decipher:321,declin:278,decod:168,decompos:[87,396],decomposit:[3,5,7,18,62,178,253],decoupl:[6,443],decreas:[3,167,175,176,191,194,200,203,213,289,318],decrement:274,deepli:315,deeppink:169,deepskyblu:169,def:[12,13,421],defaul:61,defect:[6,70,142],defin:[2,3,5,6,7,8,11,12,17,20,21,22,23,24,25,26,27,28,29,30,31,32,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,51,53,54,55,56,57,58,59,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,150,151,152,153,154,155,156,158,159,161,162,163,164,165,166,167,168,169,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,194,195,198,199,200,203,204,205,208,211,212,213,214,215,216,224,226,228,229,230,231,232,233,234,235,237,238,239,242,244,245,246,247,248,249,251,252,253,255,256,257,259,261,263,268,270,271,272,273,276,278,280,281,282,283,284,286,287,288,290,292,293,295,296,297,298,299,300,301,303,304,305,306,307,308,309,312,313,314,316,318,319,321,323,325,326,327,328,329,330,331,332,333,335,336,337,338,340,341,342,343,344,345,346,347,349,350,352,353,354,356,357,359,360,361,362,363,364,365,367,369,370,371,372,373,374,375,376,377,378,379,383,384,385,386,387,389,390,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,417,418,420,421,423,424,426,427,428,429,432,433,434,435,437,438,440,441,443,444,445,446,447,448,449],definit:[2,3,6,8,12,13,78,80,116,120,169,181,182,183,184,185,186,194,211,233,271,280,292,295,298,300,302,313,316,327,336,339,347,357,367,390,396,412,421,423,425,432,434,447,448],defint:441,deform:[],deg2theta:143,deg:443,degener:[3,255],degrad:[8,18,252,319,432],degre:[3,6,8,20,21,24,28,29,32,35,36,38,65,79,92,94,96,97,99,101,102,112,122,123,124,125,126,127,128,129,130,131,132,133,134,136,137,143,144,150,151,154,155,162,164,166,168,181,191,198,205,207,208,213,214,219,229,230,233,234,235,246,247,249,253,255,269,270,273,281,282,283,288,304,306,309,312,314,326,352,355,363,433,441,443,449],degress:[124,181],del:437,delai:[3,6,12,329,354,441],deleg:364,delet:[2,3,7,8,12,54,57,60,63,142,147,148,172,181,182,183,184,185,186,189,191,202,205,229,271,281,282,301,303,317,327,329,332,384,423,424,426,434,435,440,444,446,448,449],delete_atom:[],delete_bond:[],delete_el:178,deli:166,delimit:[421,448],deloc:[230,357],delr:380,delt_lo:437,delta:[],delta_1:339,delta_3:339,delta_7:339,delta_conf:3,delta_ij:[380,390],delta_mu:[3,179],delta_pi:339,delta_r:390,delta_sigma:339,delx:166,delz:166,demand:265,demo:11,demon:250,demonstr:[260,380],den:256,dendrim:363,denniston:[9,216,218,219,220,252],denomin:[7,149],denot:[118,198,214,252,263,265,349,362,364,393],dens:[71,191,357],densiti:[3,6,7,9,18,40,41,59,100,116,120,130,142,144,173,174,178,181,184,185,188,194,203,216,219,222,223,252,256,257,261,290,295,321,323,327,334,339,355,380,381,382,390,394,399,401,402,403,423,432,433,441,447],depart:[0,7],departur:[227,260],depend:[1,2,3,6,8,9,11,12,16,17,18,20,21,22,23,24,25,26,27,28,29,30,31,32,35,38,39,40,41,43,44,45,46,47,48,49,51,53,54,56,61,63,65,68,69,70,71,79,92,108,109,112,113,114,115,119,120,122,127,131,132,138,144,145,150,151,152,153,154,155,156,158,159,161,162,163,164,166,167,168,169,172,173,174,175,176,179,181,183,184,186,187,188,190,192,200,201,204,207,208,209,211,213,214,216,218,219,226,229,231,232,233,234,235,236,244,246,247,249,251,262,265,267,270,272,273,278,281,282,283,285,287,289,290,292,294,295,298,299,300,301,303,304,305,306,307,308,309,312,314,319,321,326,327,329,330,331,333,334,335,337,338,339,340,341,342,343,344,345,346,347,348,349,350,352,353,355,356,357,358,359,360,361,362,363,364,367,369,370,371,372,373,374,375,376,377,378,380,381,383,385,386,387,389,390,392,393,394,395,396,397,405,406,407,408,409,410,411,412,414,415,416,418,420,423,425,426,429,433,435,437,440,441,442,448,449],dependend:6,depflag:12,dephas:[418,437],depos:195,deposit:[],deprec:261,depth:[51,123,168,290,360,394],dequidt:9,der:[87,107,347,348,377,392,393,415,443],deriv:[6,7,8,38,56,63,87,120,138,164,182,192,194,205,213,226,229,231,232,233,234,235,251,257,261,265,287,288,290,295,296,299,325,327,335,339,347,352,357,358,362,371,375,376,380,392,393,405,407,415,443],derjagin:415,derlet:251,descend:169,descent:[7,325],descib:[40,261],describ:[0,1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17,18,19,38,39,40,41,42,56,62,63,68,70,71,73,88,110,113,116,118,120,121,123,124,128,129,132,135,137,138,142,143,144,146,147,156,161,164,167,172,173,174,181,182,183,184,185,186,188,191,192,193,194,195,197,198,206,207,210,211,212,213,214,215,216,218,219,220,224,228,229,230,233,240,248,251,253,258,259,260,261,262,263,270,274,275,278,279,280,281,282,283,284,285,286,287,288,293,295,296,298,303,318,319,321,324,325,326,327,328,332,335,336,338,340,341,342,344,345,346,347,348,349,352,355,357,358,360,361,362,364,369,370,371,372,373,374,375,376,377,378,379,380,383,389,390,391,392,393,394,395,396,397,404,405,406,407,408,409,410,411,414,415,416,418,420,421,423,424,426,427,433,436,437,440,448,449,450],descript:[],descriptor:[120,167,365],deserno:319,design:[0,3,6,7,8,11,13,14,15,17,118,126,129,143,178,191,197,198,229,230,251,252,271,285,290,336,337,338,341,344,349,351,357,377,378,379,381,382,390,393,407,432],desir:[2,3,6,7,11,12,14,15,16,18,33,40,50,59,71,88,91,112,117,121,126,144,157,166,179,192,194,203,205,206,213,214,215,219,229,247,255,256,257,258,261,265,270,273,278,281,282,283,284,289,296,310,315,318,319,321,324,326,327,328,353,355,363,378,379,406,408,410,419,420,421,423,427,432,437,438,440,441,448,449,450],desk:7,desktop:[4,6,7,10,12,17,168],despit:443,destabil:339,destre:312,destroi:[11,39,189,190],detail:[1,2,3,4,6,7,8,9,11,12,13,14,15,16,17,18,22,37,40,41,42,55,63,66,67,68,71,75,78,90,91,93,102,104,106,107,109,111,112,114,117,119,120,121,122,123,124,127,137,138,139,141,144,145,148,149,152,163,167,168,169,172,173,174,178,181,182,183,184,186,188,190,191,192,193,194,195,203,205,206,207,208,210,211,213,215,216,220,226,227,228,229,230,231,232,233,234,235,239,241,246,247,248,249,252,255,256,257,259,260,262,263,264,270,273,278,281,282,283,284,285,286,288,289,290,291,292,293,294,301,303,305,313,318,319,322,326,327,329,330,333,334,335,336,338,339,341,343,344,345,346,347,348,349,352,353,357,358,360,361,362,363,364,367,369,370,371,372,373,374,375,376,377,378,379,380,383,384,389,392,393,394,396,397,405,412,414,415,421,423,424,425,426,428,429,432,433,435,438,441,448,449,452],detect:[2,3,12,61,63,86,204,256,289,328,348,363,368,418,420,423,434,437,448],determ:333,determin:[1,3,6,8,12,15,39,40,42,51,57,58,59,61,62,68,71,87,102,107,109,112,118,119,121,132,133,142,143,144,166,167,168,169,170,171,175,176,177,180,181,182,183,184,185,186,187,188,192,194,195,198,200,205,208,209,211,213,214,219,224,226,227,229,234,235,246,247,249,251,253,257,260,267,268,269,270,271,272,278,281,282,283,285,291,292,295,296,297,298,299,300,301,313,318,319,321,327,329,330,333,335,336,343,348,352,354,355,359,361,365,373,380,384,393,394,404,407,411,415,420,423,424,426,428,430,433,437,439,440,447,448,449],detil:108,devan:[9,395],devanathan:410,develop:[0,3,5,6,7,8,9,11,12,14,15,16,17,18,19,42,210,233,255,260,261,264,335,339,357,382,425],devemi:9,deviat:[227,233,251,359],devic:[1,3,12,15,17,210,333],device_typ:333,devin:[262,348],devis:382,dfactor:168,dff:443,dfft_fftw2:12,dfft_fftw3:12,dfft_fftw:12,dfft_none:12,dfft_singl:[3,12,319],dfft_xxx:12,dfftw:12,dfftw_size:12,dft:[9,264],dhi:[59,166,194,256],dhug:[227,260],dhugoniot:[227,260],dia:380,diagnost:[],diagon:[3,6,83,120,121,192,229,257,270,293],diagonalstyl:396,diagram:[41,118,143,163,188,253],diallo:363,diam:[168,169,256,327],diamet:[3,6,40,113,144,167,168,169,173,174,213,256,270,278,294,296,327,347,360,361,367,371,394,412,415,423,424,433],diamond:[321,357,380],diamter:[40,256],dick:6,dicsuss:226,dictat:[179,227],did:[3,12,326,353,354,355,361,384,408,410,431],didn:3,die:18,diel:[],dielectr:[],diff:[3,6,12,140,292,318],differ:[1,2,3,4,6,7,8,9,10,11,12,14,15,16,17,18,22,37,38,39,41,42,54,55,56,61,64,68,70,71,87,94,96,97,120,122,123,124,125,127,130,131,132,133,134,136,137,138,144,145,147,152,163,164,166,167,168,169,172,174,177,179,181,183,188,189,190,191,192,193,194,198,204,205,206,207,208,209,210,213,214,216,226,229,230,231,232,234,235,237,239,242,244,245,246,249,251,253,255,257,260,261,262,265,268,270,273,274,275,276,278,281,282,283,286,287,288,290,293,294,295,296,299,303,304,313,315,317,318,319,321,322,324,325,327,328,330,331,332,333,334,335,339,343,344,346,347,348,353,355,357,360,361,362,364,367,369,370,372,373,380,381,382,383,384,386,390,392,393,394,395,396,397,405,406,407,408,410,412,415,416,417,418,420,421,423,425,426,427,428,431,432,433,435,437,438,440,441,443,447,448,449,450],differenti:[1,3,6,29,164,318,349,390,409],difficult:[192,253,333,363,432],difficulti:[273,392],diffract:[],diffus:[],digit:[2,3,169,303],dih_table1:164,dih_table2:164,dihedr:[],dihedral_coeff:[],dihedral_cosineshift:27,dihedral_styl:[],dihedralcoeff:3,dihedraltyp:190,dihydrid:357,dij:273,dilat:[],dim1:3,dim2:3,dim:[3,59,71,122,125,126,127,130,131,132,133,134,136,144,166,184,194,211,296,321,380,426,447,448,449],dimdim:448,dimems:252,dimens:[],dimension:[3,39,112,118,120,122,124,125,126,127,130,131,132,133,134,136,143,165,181,184,228,252,290,321,324,328,390,423,433],dimensionless:[105,120,290,319,396,415],dimer:[6,270,380],dimgrai:169,dimstr:[41,188],dinola:[257,281],dintel_offload_noaffin:16,dipol:[],dipolar:[4,29,40,167,280,443],dir1:434,dir2:434,dir:[1,3,4,8,11,12,227,251,260,277,390,392,393,421,434,448],dirac:120,direc:390,direct:[],directli:[3,6,8,9,11,12,87,113,120,167,168,175,200,207,211,216,252,271,282,294,296,297,298,299,321,325,333,334,335,340,342,343,349,352,355,357,369,373,384,387,395,404,421,433,434,435,441,448],directoi:14,directori:[0,1,2,3,4,6,7,8,9,11,12,13,14,15,16,17,18,19,60,170,193,212,255,261,264,278,287,288,328,332,334,335,339,346,348,349,355,356,358,365,366,377,380,381,382,386,390,391,392,393,396,406,408,409,410,421,423,424,425,434,448],disabl:[3,12,16,290,368,421,436],disadvantag:[6,188],disallow:[194,229],disappear:425,discard:[2,3,41,71,184,188,291,299,420,425,426],discontinu:[9,164,326,375],discourag:380,discov:[13,291],discret:[6,8,40,42,168,169,213,216],discuss:[],disk:[6,84,85,137,165,195,205,256,421],disloc:70,disord:[39,70],disp:[],dispar:394,disperion:[352,373],dispers:[3,6,7,9,142,252,318,319,343,352,373,378,384,393,407],displac:[],displace_atom:[],displace_box:59,displacemet:426,displai:[11,13,22,37,44,55,152,163,167,168,305,313,346,405],dispters:3,dissip:[6,206,213,252,287,288,341,353,361,378,379,405],dissolut:189,dist:[6,69,91,108,117,167,253,269,354,404,418,449],distanc:[3,6,7,9,12,20,21,29,39,43,45,46,47,48,49,51,53,54,55,56,58,59,61,63,64,66,69,71,72,73,74,75,76,77,81,86,89,90,93,103,104,105,106,108,114,115,116,117,118,120,133,139,142,144,145,146,147,151,166,167,168,169,177,181,184,185,189,190,191,192,194,195,196,199,205,211,216,226,227,228,229,233,241,251,252,256,260,261,268,269,270,273,274,275,276,277,278,285,286,288,289,290,293,295,296,297,298,299,300,304,318,319,321,324,326,328,329,330,333,336,337,338,339,340,341,342,343,344,345,347,349,350,351,352,353,354,355,356,357,359,360,361,362,363,367,368,369,370,371,372,373,374,375,376,377,378,379,380,383,384,385,386,387,388,389,390,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,418,421,423,426,432,433,437,441,443,447,449],distinct:[6,198,267,318,394],distinguish:[6,86,120,219,357],distort:334,distrbut:334,distribut:[],distro:[111,346,389,390],ditto:[8,11,12,14,15,16,17,18,115,190,421],div:8,divd:117,diverg:[3,12,39,270,288,425,443,450],divid:[3,6,16,41,91,112,117,121,141,142,152,163,169,181,182,183,188,194,251,286,293,298,318,326,328,358,393,432,440,448],divis:[6,216,339,367,377,420,423,441,448],dl_poli:7,dlambda:138,dlammps_async_imd:210,dlammps_bigbig:[12,39],dlammps_ffmpeg:[3,12,168],dlammps_gzip:[3,12,167,168,289,423,424,428],dlammps_jpeg:[3,12,168],dlammps_longlong_to_long:12,dlammps_memalign:[12,16],dlammps_png:[3,12,168],dlammps_smallbig:12,dlammps_smallsmal:12,dlammps_xdr:[12,167],dlen:433,dlmp_intel_offload:[12,16],dlo:[59,166,194,256],dlvo:[7,347,415],dm_lb:216,dmax:[278,324],dna:7,doc:[0,1,2,3,4,6,7,8,9,11,12,13,14,15,16,17,18,22,37,40,42,55,57,59,63,66,68,75,87,90,93,102,104,105,106,107,109,111,112,114,117,119,121,123,124,137,139,141,144,145,146,152,163,167,168,169,170,172,173,174,179,180,181,182,183,184,185,186,195,205,213,214,224,229,230,234,235,239,246,247,248,249,256,259,270,275,278,281,282,283,292,296,299,301,303,305,313,317,326,327,328,333,334,335,338,346,348,349,355,356,358,363,364,366,367,380,381,382,384,386,389,390,391,396,405,406,408,410,412,421,423,424,425,426,428,431,432,433,440,441,448,449,450,451],docuement:394,dodgerblu:169,doe:[0,1,2,3,5,6,7,8,9,11,12,14,15,16,17,18,29,33,38,39,41,50,54,56,59,62,63,67,70,71,87,88,91,104,110,117,118,123,124,127,132,134,138,143,144,145,146,148,150,152,157,163,164,166,167,168,169,172,178,179,181,184,187,188,190,191,192,194,198,200,202,205,206,209,211,213,214,216,219,225,229,230,231,232,234,235,246,247,248,249,257,258,259,263,265,268,270,278,281,283,285,286,290,293,294,295,298,299,300,301,306,307,309,310,312,317,318,319,320,321,327,328,329,334,335,336,337,338,339,341,343,344,345,347,348,349,350,352,353,354,355,356,357,359,360,361,362,364,365,366,367,368,371,372,374,375,376,378,379,380,381,382,384,390,391,392,393,394,396,397,398,399,400,401,402,403,404,406,407,408,409,410,411,412,414,415,416,418,419,420,421,423,424,425,426,427,430,431,433,434,435,436,437,440,441,443,448,452],doegenomestolif:7,doesn:[3,7,8,12,144,167,179,184,185,275,327,329,333,335,348,356,366,392,393,406,408,409,410,423,425],dof:[3,8,112,123,124,137,181,270,449],dof_per_atom:[124,181],dof_per_chunk:[124,181],doff:[327,423],doi:[6,193],domain:[3,6,7,12,13,18,39,41,42,58,61,62,71,118,133,143,146,166,168,169,172,179,188,192,194,195,209,212,216,229,230,253,265,270,290,295,296,318,319,328,333,354,384,418,420,423,427,440],domin:[1,357,437],don:[0,8,11,12,13,116,147,175,200,214,259,299,380,421,423],donadio:282,done:[1,3,6,7,8,12,14,15,16,17,18,19,38,39,41,56,59,62,71,138,141,144,147,164,168,169,178,179,181,183,184,185,186,188,189,190,191,192,194,195,203,205,210,211,213,214,221,229,234,235,246,247,249,250,252,253,254,259,267,270,271,273,278,281,282,283,285,287,288,301,303,317,318,319,326,328,329,332,333,335,343,355,364,365,366,373,379,380,384,392,404,407,412,418,419,420,421,424,427,428,431,441,443,448,449],donor:363,dot:[121,140,175,200,208,228],doti:[339,390],doubl:[1,2,3,6,8,9,11,12,14,15,16,17,39,87,194,203,258,299,303,317,319,332,333,339,358,362,392,393,419,423,427,431,436,448,449],dover:178,down:[3,6,7,8,11,39,71,192,213,278,294,333,357,384,422],downhil:[324,325],download:[5,7,8,9,11,12,13,17,210,365,391],downsid:6,downward:267,dozen:[8,12,107,172,392,393],dpack_arrai:12,dpack_memcpi:12,dpack_point:12,dpd:[],dpde:222,dproduct:336,dr_ewald:[118,271],drag:[],dragforc:216,drai:[227,260],drain:[209,294,326],dramat:[59,166,189,190,191,192,194,229,278,281,282,319,333,384,420],drautz:339,draw:168,drawback:259,drawn:[167,168,169,206,418],drayleigh:[227,260],dreid:[],drfourth:105,drho:[113,334,355],drift:[6,103,105,206,207,213,214,225,268,278,432,440,443],drive:[11,12,176,192,194,208,229,251,257,270,297,328],driven:[6,156],driver:[6,12,14,15,172,203,210],drop:[3,169,353],droplet:364,drsquar:105,drude:[],dry:202,dsecriptor:365,dsf:[],dsmc:[],dstyle:256,dt_collis:216,dt_lb:216,dt_md:216,dt_srd:278,dtilt:[59,194],dtneb:437,dtqm:260,dtype:[115,190],dual:[17,278,333],dudarev:143,due:[1,3,6,9,10,12,16,17,19,40,54,57,58,61,66,70,71,74,75,81,86,88,89,90,93,102,103,104,105,106,110,116,118,120,121,122,123,125,127,130,131,132,133,134,136,137,139,143,144,147,148,167,168,172,175,176,183,187,189,190,191,192,193,194,195,200,201,202,203,206,207,210,211,213,214,215,216,219,220,221,225,226,227,228,229,233,241,251,254,256,268,269,270,272,275,277,278,279,281,282,283,284,285,287,288,290,294,295,297,298,299,301,319,324,326,328,329,330,350,353,355,359,360,364,378,379,384,390,392,394,395,404,407,408,410,413,415,416,418,420,423,424,425,432,437,440,441,443,448,449],duffi:290,duin:[9,261,266,392,393],duke:319,dummi:[12,29,409],dump1:428,dump2:428,dump:[],dump_atom:8,dump_custom:8,dump_modifi:[],dumpcustom:8,dumptimestep:428,dunbrack:[6,20,150,344,435],dunweg:[213,215],duplic:[2,3,14,15,16,17,18,19,41,42,145,188,207,251,423,447],dupont:[5,7,13],durat:[37,55,122,123,125,126,127,129,130,131,132,133,136,137,163,169,181,205,265,290,313,361,405],dure:[2,3,6,8,9,12,16,17,38,39,41,56,71,87,126,145,148,164,167,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,194,195,196,199,200,201,202,203,204,205,206,207,208,209,210,211,213,214,215,216,217,218,219,220,221,222,223,225,226,228,229,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,319,326,328,332,333,353,377,384,393,407,418,419,421,423,426,428,430,431,433,435,437,438,441,448,451,452],dvector:8,dvlo:415,dvx:6,dx_lb:216,dy3:143,dyamic:12,dyanam:6,dyanmic:437,dynam:[],dynamo:[5,334,355,380],dyne:447,dyre:374,dysam:426,e28637:29,e_1:339,e_2:339,e_b:358,e_e:357,e_hbond:363,e_i:[6,339,358],e_j:[6,339],e_k:[339,357],e_kl:6,e_lj:[335,352],e_n:[339,357],e_nn:357,e_pr:357,e_rebo:335,e_tors:335,eaa:304,eaat:151,each:[0,1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17,18,20,21,23,24,25,26,27,28,29,30,31,32,33,35,36,37,38,39,40,41,42,43,45,46,47,48,49,50,51,53,54,55,56,57,59,61,62,63,64,66,67,68,70,71,72,73,74,75,76,77,78,80,81,83,85,87,89,90,93,94,95,96,97,98,99,100,101,102,103,104,105,106,109,110,111,112,113,114,115,116,117,118,119,120,121,123,124,125,126,127,128,131,132,133,134,136,137,138,139,140,141,142,143,144,147,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,166,167,168,169,170,171,172,173,174,175,176,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,205,206,207,208,209,210,211,212,213,214,215,216,217,219,220,221,222,223,225,226,227,228,229,231,232,233,234,235,236,237,238,239,241,242,243,244,245,246,247,248,249,251,252,253,254,255,256,257,258,259,261,262,263,265,267,270,271,272,273,274,275,276,277,278,279,280,281,282,283,285,288,289,290,291,292,293,294,295,296,298,299,300,301,303,304,306,307,308,309,310,312,313,314,317,318,319,321,325,326,327,328,329,331,332,333,334,335,336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351,352,353,354,355,357,358,359,360,361,362,363,364,367,368,369,370,371,372,373,374,375,376,377,378,379,380,383,384,385,386,387,389,390,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,410,411,412,413,414,415,416,417,418,420,421,423,424,425,426,427,428,430,431,432,433,435,437,438,440,441,443,447,448,449,450,452],eacn:[41,188],eam0d:252,eam3d:252,eam:[],eam_databas:13,eam_gener:13,eangl:441,earli:[41,181,183,184,185,186,188,264,271],earlier:[7,8,12,59,169,328,361,380,384,437],earliest:437,earth:357,easi:[6,7,8,11,13,87,121,167,173,174,175,176,184,187,200,208,209,211,213,214,272,281,282,283,295,298,300,327,423,426,431,433,449],easier:[8,9,13,16,167,168,252],easili:[8,11,168,169,294,328,420,430,439,448],eastwood:[318,319],eat:151,eatom:301,eaxmpl:6,eba:21,ebb13:151,ebb:21,ebond:[198,214,440,441],ebt:151,ec_ii:380,ec_ij:380,ec_jj:380,echo:[],eco:[392,393],ecoa:[392,393],ecoul:[107,198,214,392,393,441],ecp:[357,423],edg:[2,3,6,41,59,71,118,142,143,146,147,168,177,184,211,272,295,298,299,300,301,321,423,426,433],edge_histo:142,edge_threshold:142,edih:441,edim:286,edip:[],edit:[3,8,12,13,14,15,16,17,18,19,443],editor:13,edu:[7,9,11,13,355,378,389,392,393],edward:[9,17],eebt:151,eff:[],effect:[1,2,3,6,8,9,11,12,14,15,16,17,18,19,20,21,23,24,25,26,27,28,29,30,31,32,35,38,39,40,43,45,46,47,48,49,51,53,54,56,66,71,74,75,81,89,90,93,103,104,105,106,1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333,420],espresso:[9,264],essenti:[8,11,12,27,88,125,126,127,130,131,132,133,134,136,153,182,233,252,294,319,335,349,369,410,428,441],essex:29,establish:[87,209],estim:[1,3,6,10,12,38,41,56,91,121,178,188,199,227,278,285,318,319,324,384,393,407,437,441],esu:447,esub:380,eta:[6,216,229,260,261,263,294,356,358,360,390,409,447],eta_dot:229,eta_ij:390,eta_ji:358,etag:[40,423],etail:441,etap:229,etap_dot:229,etc:[1,2,3,6,7,8,9,10,11,12,13,15,16,17,39,40,42,54,61,68,89,90,91,94,109,110,113,115,121,122,124,125,126,127,128,130,131,132,133,134,136,138,144,146,147,148,157,167,168,169,172,178,179,180,181,183,184,185,186,189,190,194,195,203,205,206,213,229,256,267,271,290,291,299,303,317,318,326,327,328,329,331,355,356,364,377,379,388,392,393,406,408,410,418,421,423,424,425,430,432,433,437,439,440,441,443,447,448,450,452],ethernet:18,etol:[326,328,418,437],etot0:260,etot:[6,94,96,97,110,121,130,169,198,214,227,260,440,441],eu2:143,eu3:143,euler:[326,328],eulerian:178,euqat:398,europhi:216,evalu:[2,3,11,12,38,56,71,87,88,91,107,117,120,124,134,142,144,167,168,169,173,174,175,176,178,180,181,182,183,184,185,186,187,194,200,206,208,209,211,212,213,214,252,258,261,272,281,282,283,292,295,298,300,301,303,318,319,324,326,333,384,390,407,418,419,421,425,426,428,430,431,432,433,437,439,441,448,449],evalut:[303,421],evan:[132,247],evanseck:[6,20,150,344,435],evapor:[],evaul:[8,326],evdwl:[107,392,393,441],even:[3,6,8,12,15,16,17,18,34,39,41,52,57,59,61,63,70,71,119,145,146,160,164,167,169,172,173,174,179,180,181,183,184,185,186,188,189,190,192,194,195,198,211,214,227,229,230,252,265,267,270,271,278,286,290,293,295,299,301,311,318,324,326,328,333,338,357,358,361,364,384,394,413,423,424,426,428,429,430,432,433,435,438,440,441,443,452],evenli:[3,41,121,164,188,216,367,413,423],event:[],eventu:[3,6,12,15,146,261,437],ever:[54,56,212,278],evera:[347,360,394,405],everi:[0,1,2,3,6,8,11,12,15,16,39,41,71,72,91,113,119,132,147,167,168,169,170,172,173,174,175,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,194,195,199,202,203,205,207,209,210,211,216,217,225,229,230,233,250,251,252,256,257,258,259,260,261,262,263,265,267,268,270,271,273,274,278,280,281,282,283,284,285,286,289,290,291,292,293,301,303,317,319,328,329,330,333,353,354,364,377,392,393,401,417,418,419,423,425,427,428,430,431,432,437,438,439,441,448,452],everyth:[8,107],everywher:[116,371],eviri:357,evolut:[207,216,253,418],evolv:[216,253,291],ewald:[2,3,5,6,7,8,12,88,110,118,121,291,318,319,326,340,342,343,349,352,357,369,373,387,395,405,407,425],ewald_disp:352,ewalddisp:3,exact:[22,41,44,71,138,147,152,188,191,206,207,213,214,215,256,265,266,278,290,305,318,346,425,430,437,450,452],exactli:[3,6,12,14,17,38,41,56,59,71,91,123,128,135,144,164,173,174,183,188,194,199,206,213,214,215,230,240,241,248,252,260,278,283,284,297,333,346,353,355,361,364,367,378,384,407,425,426,433,437,448],exager:443,examin:[6,8,191,252],examp:[421,448],exampl:[],exce:[3,6,16,17,18,41,58,71,146,181,184,185,188,192,194,199,202,229,252,278,326,333,423,448],exceed:[3,41,59,188,194,229,278,431],excel:357,except:[1,2,5,6,8,11,14,16,20,21,22,23,24,25,26,27,28,29,30,31,32,35,37,38,40,41,43,44,45,46,47,48,49,51,53,54,55,56,59,60,71,89,90,108,109,112,117,121,122,123,124,125,126,127,128,130,131,132,133,134,135,136,137,144,148,150,151,152,153,154,155,156,158,159,161,162,163,164,166,167,169,172,175,181,182,183,187,188,192,194,201,204,205,208,211,213,215,229,230,231,232,233,234,235,236,240,241,244,246,247,248,249,253,262,263,270,272,273,275,278,281,283,284,290,294,301,303,304,305,306,307,308,309,312,313,314,318,319,321,323,327,328,329,331,332,333,334,335,337,340,341,342,343,344,345,346,347,348,349,351,352,353,355,356,357,358,359,360,361,362,363,364,367,369,370,371,372,373,374,375,376,377,378,379,381,385,386,387,389,392,393,394,395,397,405,406,407,408,409,410,412,414,415,416,418,420,421,423,425,426,428,431,432,433,434,435,437,441,443,447,448,449,451],excess:357,exchang:[2,3,6,8,9,61,62,172,178,179,205,213,262,270,286,290,293,318,333,357,438],exchange:318,excit:[9,357],exclud:[3,6,9,12,16,17,63,71,112,120,124,131,132,148,167,181,184,189,190,217,225,255,268,270,285,296,301,326,327,329,341,361,364,378,379,384,404,435],exclus:[1,3,9,12,16,87,333,348,432],excurs:418,exectubl:12,execut:[1,2,3,4,6,8,11,12,17,60,145,168,210,264,303,317,320,332,419,421,431,434,437,448],exemplari:206,exemplifi:357,exert:[6,211,214,265,297,298,299,319],exhaust:[178,332,448],exhibit:[229,325,357,432],exist:[3,6,7,8,11,12,13,37,55,59,68,70,144,145,163,168,169,172,177,187,190,192,195,205,255,256,258,301,304,306,307,309,313,322,327,333,364,392,413,419,421,423,424,425,434,435,436,448,449,450],exit:[2,3,11,12,41,57,167,188,317,332,421,422,431,440,448],exlanatori:3,exp:[],expand:[],expans:[12,120,167,434],expect:[1,3,8,12,13,14,15,16,17,18,19,41,42,71,102,125,136,142,164,188,200,205,207,226,251,257,259,260,265,270,301,319,329,346,380,384,418,421,423,425,428,432,437,448],expens:[6,10,71,169,251,255,270,290,301,318,319,329,333,421],experi:[6,13,15,17,187,195,210,219,228,257,269,270,324,328,353,384,432,437],experienc:[6,12,218,219],experiment:[318,333,437],expert:12,expertis:7,explain:[1,3,6,8,11,12,16,18,41,59,63,65,68,69,71,72,73,76,77,79,86,92,124,132,164,167,168,169,172,181,182,186,188,190,192,194,229,251,259,270,275,301,303,317,318,321,327,328,332,338,355,367,397,412,416,421,424,425,428,430,433,443,448,452],explan:[3,6,59,113,120,167,181,228,251,364,417,420,421,423,432],explanatori:[3,8,117,167,180,181,183,184,185,270,327,420,448],explantori:[3,266],explic:383,explicit:[6,9,11,22,44,77,87,113,116,138,152,173,174,194,305,323,335,336,339,344,346,355,357,368,378,411,417,420,424,427],explicitli:[3,6,8,12,14,15,16,17,18,19,20,21,23,24,25,26,27,28,29,30,31,32,35,38,40,43,45,46,47,48,49,51,53,54,56,71,109,112,122,131,134,142,144,150,151,153,154,155,156,158,159,161,162,164,167,169,175,184,187,194,201,204,206,208,213,229,231,232,233,234,235,236,244,246,247,249,259,260,262,270,272,273,281,283,284,290,294,304,306,307,308,309,312,314,327,333,334,335,337,340,341,342,343,344,345,346,347,348,349,350,352,353,354,355,356,358,359,360,361,362,363,364,367,368,369,370,371,372,373,374,375,376,377,378,381,384,385,386,387,389,394,395,397,398,399,400,401,402,403,405,406,407,408,409,410,411,412,414,415,416,423,425,432,433,435,436,443],explictli:[16,436],exploit:[9,15,17,253],explor:[118,143],expon:[3,261,263,355,360,363,377,383,395],exponenti:[87,390,406,416,437,448],expos:11,exposit:[178,353,354],express:[6,120,130,144,173,174,192,226,251,261,290,296,303,339,355,357,371,380,396,405,448],expressiont:339,extend:[],extens:[3,6,9,17,44,45,46,53,55,63,82,83,84,87,88,91,94,97,98,107,109,117,119,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,172,175,176,179,186,187,193,196,200,203,204,205,207,208,209,211,213,215,227,229,233,241,251,252,268,269,270,272,274,275,277,281,282,283,284,285,287,288,290,292,295,299,300,360,380,393,394,396,440,441],extent:[1,3,41,45,57,71,142,146,167,177,184,188,211,297,300,318,321,335,407,420,423,426],exterior:[3,6,299],extern:[],extra:[3,6,8,12,16,17,40,41,46,61,71,102,109,110,112,118,121,122,123,125,127,130,131,132,133,134,136,137,143,144,145,146,150,169,183,188,190,229,258,259,260,270,278,326,327,330,331,352,361,364,367,380,384,420,421,423,426,435,443,448],extract:[3,6,11,13,36,63,87,107,115,117,119,173,174,263,328,349,358,380,396,421,428,440],extract_atom:11,extract_comput:[11,421],extract_fix:11,extract_glob:11,extract_vari:11,extramak:[12,15],extrapol:1,extrem:[1,3,6,17,58,168,192,194,229,288,357,409,443],extrema:377,extrins:178,f77:[5,7,12],f90:[5,7,12],f_1:6,f_5:[140,292],f_a:[408,409,410],f_ave:117,f_c:409,f_f:410,f_fix_id:260,f_harm:288,f_i:390,f_id:[6,71,117,119,167,172,180,181,182,183,184,185,186,224,280,292,441,448],f_ij:390,f_indent:186,f_int:287,f_jj:91,f_k:390,f_langevin:290,f_max:[260,265],f_msst:227,f_r:[214,408,409,410],f_sigma:339,f_solid:288,f_ss:6,f_temp:214,face:[3,6,57,59,71,132,142,146,177,184,185,295,297,298,299,300,321,360,380,394,423,426],face_threshold:142,facet:142,facil:[0,12],facilit:[6,13],fact:[6,8,16,207,278,288,361,435],factor:[1,3,6,12,18,24,28,32,35,36,39,41,46,47,57,58,59,87,91,102,108,115,118,120,138,143,146,150,161,167,168,169,173,174,182,188,192,194,195,205,210,213,215,216,227,229,230,233,253,257,269,273,278,282,286,293,294,295,299,309,319,321,333,335,336,339,340,342,344,349,350,351,353,357,361,368,369,380,384,386,387,393,395,397,406,411,420,423,426,427,432,435,437,438,441,443,447,448],factori:[3,421],factoriz:318,fail:[3,11,12,59,148,192,195,318,326,328,351,393,421],fairli:[11,384,432,437],faken:73,falcon:210,fall:[3,6,169,183,256,421],fals:[86,301,303,448],fame:8,famili:420,familiar:[0,11],fan:390,far:[3,6,12,17,57,59,61,86,167,169,170,188,189,190,192,195,205,229,251,269,270,278,295,306,309,324,328,329,412,421,423,428,441],farago:213,farrel:[408,410],farther:167,fashion:[6,8,41,71,144,169,172,173,174,179,184,188,190,195,205,207,211,226,227,229,231,232,233,234,235,243,246,247,248,249,259,260,262,270,274,277,280,288,290,294,295,296,298,300,328,364,378,426,435,448,451],fasolino:366,fast:[6,7,9,12,13,17,39,167,238,260,291,318,319,341,378,379,405,407,425,430,432,441,449,452],faster:[1,6,9,10,11,12,14,15,17,18,20,21,23,24,25,26,27,28,29,30,31,32,35,38,40,41,43,45,46,47,48,49,51,53,54,56,61,63,105,109,112,122,131,150,151,153,154,155,156,158,159,161,162,164,167,169,172,175,187,188,201,204,208,212,213,229,231,232,233,234,235,236,244,246,247,249,257,261,262,270,272,273,278,281,283,285,287,290,294,304,306,307,308,309,312,314,318,319,330,331,333,334,335,337,339,340,341,342,343,344,345,346,347,348,349,352,353,355,356,358,359,360,361,362,363,364,367,369,370,371,372,373,374,375,376,377,378,381,385,386,387,389,394,395,397,405,406,407,408,409,410,412,414,415,416,418,432,436,443],fastest:[6,14,17,132,184,290,291,333,420],fatal:[3,440],fault:[70,393],faulti:12,fava:360,favor:191,favorit:7,fbmc:285,fcc:[],fcm:[243,448],fdirect:198,fdotr:365,fdti:87,fe2:143,fe3:143,fe_md_boundari:178,featu:8,featur:[],fecr:355,feedback:[7,210],feel:[7,210,211,219,251,299,301,328,384],felling:382,felt:299,femtosecond:447,fene:[],fennel:[349,369],fep:[],ferguson:[6,150,435],fermi:[1,12,15,130,333,410],fermion:[9,357],ferrand:[9,13],few:[1,3,4,5,6,7,10,11,12,13,14,17,18,39,170,180,181,182,183,184,185,186,214,229,256,259,261,273,292,318,326,327,328,335,420,423,428,432,434,448,450],fewer:[1,3,11,15,16,61,219,432],fewest:3,fextern:203,feynman:253,fff:421,ffield:[348,358,392,393],ffmpeg:[3,12,168],ffplai:168,fft:[1,3,7,12,14,15,88,109,110,121,252,318,319,432],fft_inc:[12,319],fft_lib:12,fft_path:12,fftbench:318,fftw2:12,fftw3:12,fftw:[11,12],fhg:[7,9],fictiti:[6,175,176,200,203,207,253,269,349,369,373,404],field1:[424,428],field2:424,field:[],fifth:[275,386],figur:[1,3,8,11,12,260,420,421],fij:352,file0:251,file1:[11,13,251,289,303,327,428,430,434],file2:[11,13,289,303,327,428,430,434],file:[],filenam:[3,12,13,38,41,56,164,167,168,169,170,178,181,182,183,184,185,186,188,193,251,255,258,261,262,263,266,267,270,271,289,290,315,316,317,328,334,335,339,349,355,356,358,366,380,381,382,386,390,391,392,393,396,406,407,408,409,410,419,420,421,424,425,430,434,441,448,450,451,452],filennam:430,filep:[3,167,169,425,430,452],filepo:267,fill:[7,144,168,256,290,321,329,339,393,426],filter:[169,178],final_integr:8,final_integrate_respa:8,finchham:[6,126,351],find:[0,3,4,6,7,8,11,12,13,14,16,38,39,56,61,71,73,87,117,147,164,170,179,191,192,202,205,228,251,257,265,269,324,326,328,329,349,364,369,373,380,405,407,443,448],find_custom:8,fine:[16,17,148,175,200,288,329,333,448],finer:[120,144,448],finest:318,finger:[144,166,226,426],finish:[6,11,41,188,303,315,317,318,330,332,333,412,428,448,449],finit:[],finni:[7,355,405],finvers:198,fiorin:[9,193],fire:[324,325,326,328,437],firebrick:169,first:[0,1,2,3,5,6,8,9,11,12,14,15,16,17,21,38,39,41,42,45,46,54,56,57,59,61,62,71,81,88,91,103,104,105,112,116,117,121,129,132,138,140,142,143,145,146,147,151,164,167,168,169,170,172,179,181,182,183,184,185,186,188,191,194,205,206,211,216,226,227,228,229,251,253,258,259,260,262,267,270,273,274,275,276,278,279,280,287,288,289,290,292,296,301,303,304,310,321,326,327,328,329,332,333,334,335,338,339,340,342,344,346,348,349,355,357,358,361,362,365,366,368,369,373,378,379,380,382,384,386,390,392,393,396,404,406,407,408,409,410,418,419,420,421,423,424,425,428,430,432,435,436,437,440,441,443,448,449,450,452],fischer:[6,9,19,20,150,344,435],fit:[3,6,9,12,38,56,164,269,278,335,339,366,380,384,400,407,409,431,448],five:[73,130,260,327,339,381,423,437],fix:[],fix_adapt:[138,174,377],fix_atom_swap:205,fix_bal:62,fix_deposit:[3,179,205,256],fix_evapor:[179,205],fix_flux:178,fix_gcmc:[179,327],fix_gl:207,fix_gld:207,fix_grav:256,fix_id:[3,192,227,229,231,232,233,234,235,257,260],fix_modifi:[],fix_mov:[166,296],fix_nh:8,fix_npt:207,fix_nvt:[179,205],fix_poem:[3,6],fix_pour:[3,195],fix_qbmsst:9,fix_qeq:[3,348],fix_rattl:273,fix_reax_bond:392,fix_rigid:[219,338],fix_saed_vtk:271,fix_setforc:8,fix_shak:273,fix_srd:3,fix_styl:233,fix_temp_rescal:284,fixedpoint:[192,229],fixextern:203,fixid:178,fji:352,flag1:[197,331],flag2:[197,331],flag:[3,8,11,12,14,15,16,17,18,40,66,74,75,81,86,89,90,93,103,104,106,118,139,143,147,167,168,169,170,186,191,193,197,210,213,217,219,225,226,252,259,270,275,277,278,285,289,298,301,316,319,327,331,332,333,335,363,368,380,404,418,420,421,423,424,425,427,428,429,433,448],flag_buck:343,flag_coul:[343,352,373],flag_lj:[352,373],flagfld:[341,378,379],flaghi:[3,341,378,379],flaglog:[341,378,379],flagn:197,flagvf:[341,378,379],flat:[6,290,295,296,300],flavor:[2,7,12,384],fld:[9,295,341,378,379],flen:336,flex_press:336,flexibl:[3,6,8,145,168,181,184,193,207,230,286,293,357,409,441],flip:[3,6,194,229,297,298],floor:448,flop:12,floralwhit:169,flow:[],fluctuat:[6,64,87,192,205,206,213,216,229,233,251,252,288,290,312],fluid:[],fluid_veloc:220,flush:[3,169,440],flux:[],flv:168,fly:[7,9,12,41,168,172,178,195,198,270,273,291,339,441,443],fmackai:9,fmag:196,fmass:253,fmax:[326,441],fmomentum:198,fmsec:[2,169,213,214,226,229,257,270,281,282,432,442,447,449],fname:317,fno:12,fnorm:[326,441],fnpt:198,fnvt:198,foce:364,fock:336,focu:273,fogarti:[9,263,393],foil:[120,251,396],fold:[276,432],folk:7,follow:[0,1,2,3,4,6,7,8,9,11,12,13,14,15,16,17,18,19,20,23,24,25,26,27,28,29,30,31,32,35,36,38,41,42,43,45,46,47,48,49,51,53,54,56,59,63,64,70,71,73,91,96,97,113,116,117,119,120,121,123,124,130,132,137,140,142,144,145,150,153,154,155,156,158,159,161,162,164,167,168,169,172,178,179,180,181,182,183,184,185,186,188,193,194,195,198,199,203,205,206,207,210,212,213,214,216,219,227,229,233,234,235,246,247,249,252,253,255,258,259,260,261,263,265,267,269,270,271,273,280,281,282,283,286,287,288,289,290,292,293,301,302,306,307,308,309,312,314,316,321,323,326,327,328,333,334,335,336,337,338,339,340,341,342,343,344,345,347,348,349,350,351,352,353,354,355,357,358,359,360,361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,386,387,389,390,391,392,39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288,319,356,379,392,393,421,448],interf:333,interfac:[],interfer:[229,335],interg:[6,443],intergr:[432,436],interi:379,interior:[3,6,41,299,426],interlac:380,interleav:[6,144,431],intermedi:[6,12,59,168,228,251,312,328,421,422,431,435],intermix:418,intermolecular:335,intern:[0,2,3,5,6,9,11,16,20,21,24,28,32,35,36,39,40,42,63,87,99,101,118,121,124,126,143,151,164,168,169,172,173,174,178,190,194,198,210,222,223,227,229,233,252,270,274,304,306,309,312,316,326,327,398,399,407,421,423,425,428,437,440,441,447,448,449,450],internal_element_set:178,internal_quadratur:178,internet:212,interpenetr:380,interpentr:[399,400,402],interpol:[6,15,38,56,100,164,168,169,178,216,251,318,319,328,339,384,393,401,407,408],interpret:[2,6,11,168,183,361,397,418,421,437,448],interrupt:260,intersect:[3,6,118,169,299,301,426],intersert:299,interspers:326,interstiti:142,intertia:[3,93],interv:[3,6,91,182,213,260,265,266,401,418,437,448],intestieti:118,intial:[6,333,335],intiial:[41,428],intiti:[3,277],intra:270,intra_energi:205,intramolecular:[29,205],introduc:[6,9,168,229,260,265,270,312,318,334,349,357,369,373,377,406,437],introduct:[],intsal:16,intuit:321,inv:[118,143,271],invalid:[3,12,71,89,147,241,328,378,379,425],invari:120,invent:273,invers:[],invert:[6,148,252],invis:299,invoc:[142,191,333,421],invok:[1,3,6,7,8,11,12,13,14,16,17,18,20,21,23,24,25,26,27,28,29,30,31,32,35,38,40,41,43,45,46,47,48,49,51,53,54,56,59,63,66,71,74,75,81,87,88,89,90,93,103,104,106,109,110,111,112,117,122,131,138,139,142,144,145,147,148,150,151,153,154,155,156,158,159,161,162,164,167,168,169,170,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,194,195,196,197,199,200,201,202,203,204,205,206,208,209,210,211,213,214,215,216,217,218,219,220,221,222,223,225,226,228,229,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,254,255,256,257,258,259,261,262,263,264,265,266,267,268,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,304,306,307,308,309,312,314,317,318,319,320,321,326,328,333,334,335,337,340,341,342,343,344,345,347,348,349,352,353,355,356,358,359,360,361,362,363,364,365,367,369,370,371,372,373,374,375,376,377,378,379,381,384,385,386,387,389,394,395,396,397,406,407,408,409,410,412,413,414,415,416,417,420,421,422,424,426,428,431,432,434,435,437,440,441,443,448,449],invokd:3,involv:[3,6,7,8,12,63,108,115,116,117,124,148,172,189,205,216,255,258,263,278,318,325,326,328,338,354,360,406,408,410,419,420,426,428,432,437],ioff:[327,423],ion:[6,7,250,275,290,319,339,350,358,359,380,405,410,416,423,443],ionic:[6,9,340,342,350,357,358,387,443],ioniz:[9,348,357],iparam:[3,190],ipi:[],ipp:[],ir3:143,ir4:143,irregular:[6,41,58,188,192,194,229,270],irrelev:386,irrespect:[378,379],irrevers:198,isbn:415,isel:[318,319],isenthalp:[229,230,231,232],ismail:[318,319,343,373],isn:[3,8,11,12,209],iso:[3,192,198,214,229,230,231,232,233,234,235,257,265,270,443],isobar:[229,230,234,235],isodem:357,isol:[3,147,301],isomorph:253,isotherm:[205,229,230,234,235,257],isotrop:[6,213,257,318,319,341,360,378,379],isovolum:271,isralewitz:274,issu:[1,3,6,9,11,12,13,14,15,17,18,20,21,23,24,25,26,27,28,29,30,31,32,35,38,40,43,45,46,47,48,49,51,53,54,56,59,71,73,81,103,109,112,122,131,150,151,153,154,155,156,158,159,161,162,164,168,175,178,187,191,192,195,200,201,204,205,208,213,227,229,231,232,233,234,235,236,244,246,247,249,253,257,259,262,270,272,273,277,281,282,283,288,294,300,303,304,306,307,308,309,312,314,319,327,328,331,334,335,337,340,341,342,343,344,345,347,348,349,352,353,355,356,358,359,360,361,362,363,367,369,370,371,372,373,374,375,376,377,378,381,385,386,387,389,394,395,397,404,406,407,408,409,410,412,414,415,416,423,425,432,435,440,441,448,449],ital:[392,393],itali:13,item:[6,7,8,41,167,169,188],iter:[3,6,12,39,41,63,175,176,187,188,192,198,200,203,211,252,261,262,270,273,285,301,303,317,324,325,326,328,332,418,428,432,437,441,448],ith:[71,117,119,180,181,182,183,184,185,186,280,292,441,448],itself:[2,3,4,6,7,8,9,11,12,13,18,42,59,91,107,135,167,168,169,170,182,193,198,214,224,228,264,270,290,301,303,327,328,349,358,360,364,365,407,421,427,430,431,435,448,452],ityp:[3,115,116,144,177,190,263,413],itype1:116,itype2:116,itypen:116,ivector:8,ivori:169,ixcm:270,ixi:[42,93,270,327,448],ixx:[42,93,270,327,448],ixz:[42,93,270,327,448],iycm:270,iyi:[42,93,270,327,448],iyz:[42,93,270,327,448],izcm:270,izrailev:274,izumi:409,izz:[42,93,270,327,448],j0jt:91,j20:182,j_m:120,jac:[6,150,435],jackson:383,jacobi:3,jacobsen:325,jagreat:13,jame:[9,19],janssen:251,januari:380,jaramillo:[7,9,13,357],jarzynski:274,jatempl:9,jcc:9,jcp:295,jec:13,jeff:13,jello:229,jensen:[213,318],jeremi:[9,382],jerom:9,jewett:13,jiang:[214,443],jiao:[9,13],jiht:[7,9],jik:339,jim:7,jku:7,jmake:12,jmm:120,joannopoulo:227,job:[12,60,273,431],jochim:[229,230],john:[7,13],johnson:13,join:[6,426],joint:[3,255,363],jon:[9,70],jonathan:9,jone:[1,3,6,7,9,10,12,13,45,46,64,87,1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Documentation","5. Accelerating LAMMPS performance","3. Commands","12. Errors","7. Example problems","13. Future and history","6. How-to discussions","1. Introduction","10. Modifying &amp; extending LAMMPS","4. Packages","8. Performance &amp; scalability","11. Python interface to LAMMPS","2. Getting Started","9. Additional tools","5.USER-CUDA package","5.GPU package","5.USER-INTEL package","5.KOKKOS package","5.USER-OMP package","5.OPT package","angle_style charmm command","angle_style class2 command","angle_coeff command","angle_style cosine command","angle_style cosine/delta command","angle_style cosine/periodic command","angle_style cosine/shift command","angle_style cosine/shift/exp command","angle_style cosine/squared command","angle_style dipole command","angle_style fourier command","angle_style fourier/simple command","angle_style harmonic command","angle_style hybrid command","angle_style none command","angle_style quartic command","angle_style sdk command","angle_style command","angle_style table command","atom_modify command","atom_style command","balance command","Body particles","bond_style class2 command","bond_coeff command","bond_style fene command","bond_style fene/expand command","bond_style harmonic command","bond_style harmonic/shift command","bond_style harmonic/shift/cut command","bond_style hybrid command","bond_style morse command","bond_style none command","bond_style nonlinear command","bond_style quartic command","bond_style command","bond_style table command","boundary command","box command","change_box command","clear command","comm_modify command","comm_style command","compute command","compute ackland/atom command","compute angle/local command","compute angmom/chunk command","compute basal/atom command","compute body/local command","compute bond/local command","compute centro/atom command","compute chunk/atom command","compute cluster/atom command","compute cna/atom command","compute com command","compute com/chunk command","compute contact/atom command","compute coord/atom command","compute damage/atom command","compute dihedral/local command","compute dilatation/atom command","compute displace/atom command","compute erotate/asphere command","compute erotate/rigid command","compute erotate/sphere command","compute erotate/sphere/atom command","compute event/displace command","compute fep command","compute group/group command","compute gyration command","compute gyration/chunk command","compute heat/flux command","compute improper/local command","compute inertia/chunk command","compute ke command","compute ke/atom command","compute ke/atom/eff command","compute ke/eff command","compute ke/rigid command","compute meso_e/atom command","compute meso_rho/atom command","compute meso_t/atom command","compute_modify command","compute msd command","compute msd/chunk command","compute msd/nongauss command","compute omega/chunk command","compute pair command","compute pair/local command","compute pe command","compute pe/atom command","compute plasticity/atom command","compute pressure command","compute property/atom command","compute property/chunk command","compute property/local command","compute rdf command","compute reduce command","compute saed command","compute slice command","compute sna/atom command","compute stress/atom command","compute temp command","compute temp/asphere command","compute temp/chunk command","compute temp/com command","compute temp/cs command","compute temp/deform command","compute temp/deform/eff command","compute temp/drude command","compute temp/eff command","compute temp/partial command","compute temp/profile command","compute temp/ramp command","compute temp/region command","compute temp/region/eff command","compute temp/rotate command","compute temp/sphere command","compute ti command","compute torque/chunk command","compute vacf command","compute vcm/chunk command","compute voronoi/atom command","compute xrd command","create_atoms command","create_bonds command","create_box command","delete_atoms command","delete_bonds command","dielectric command","dihedral_style charmm command","dihedral_style class2 command","dihedral_coeff command","dihedral_style cosine/shift/exp command","dihedral_style fourier command","dihedral_style harmonic command","dihedral_style helix command","dihedral_style hybrid command","dihedral_style multi/harmonic command","dihedral_style nharmonic command","dihedral_style none command","dihedral_style opls command","dihedral_style quadratic command","dihedral_style command","dihedral_style table command","dimension command","displace_atoms command","dump command","dump image command","dump_modify command","dump molfile command","echo command","fix command","fix adapt command","fix adapt/fep command","fix addforce command","fix addtorque command","fix append/atoms command","fix atc command","fix atom/swap command","fix ave/atom command","fix ave/chunk command","fix ave/correlate command","fix ave/histo command","fix ave/spatial command","fix ave/spatial/sphere command","fix ave/time command","fix aveforce command","fix balance command","fix bond/break command","fix bond/create command","fix bond/swap command","fix box/relax command","fix colvars command","fix deform command","fix deposit command","fix drag command","fix drude command","fix drude/transform/direct command","fix dt/reset command","fix efield command","fix enforce2d command","fix evaporate command","fix external command","fix freeze command","fix gcmc command","fix gld command","fix gle command","fix gravity command","fix heat command","fix imd command","fix indent command","fix ipi command","fix langevin command","fix langevin/drude command","fix langevin/eff command","fix lb/fluid command","fix lb/momentum command","fix lb/pc command","fix lb/rigid/pc/sphere command","fix lb/viscous command","fix lineforce command","fix meso command","fix meso/stationary command","fix_modify command","fix momentum command","fix move command","fix msst command","fix neb command","fix nvt command","fix nvt/eff command","fix nph/asphere command","fix nph/sphere command","fix nphug command","fix npt/asphere command","fix npt/sphere command","fix nve command","fix nve/asphere command","fix nve/asphere/noforce command","fix nve/body command","fix nve/eff command","fix nve/limit command","fix nve/line command","fix nve/noforce command","fix nve/sphere command","fix nve/tri command","fix nvt/asphere command","fix nvt/sllod command","fix nvt/sllod/eff command","fix nvt/sphere command","fix oneway command","fix orient/fcc command","fix phonon command","fix pimd command","fix planeforce command","fix poems","fix pour command","fix press/berendsen command","fix print command","fix property/atom command","fix qbmsst command","fix qeq/point command","fix qeq/comb command","fix qeq/reax command","fix qmmm command","fix qtb command","fix reax/bonds command","fix reax/c/species command","fix recenter command","fix restrain command","fix rigid command","fix saed/vtk command","fix setforce command","fix shake command","fix smd command","fix spring command","fix spring/rg command","fix spring/self command","fix srd command","fix store/force command","fix store/state command","fix temp/berendsen command","fix temp/csvr command","fix temp/rescale command","fix temp/rescale/eff command","fix tfmc command","fix thermal/conductivity command","fix ti/rs command","fix ti/spring command","fix tmd command","fix ttm command","fix tune/kspace command","fix vector command","fix viscosity command","fix viscous command","fix wall/lj93 command","fix wall/gran command","fix wall/piston command","fix wall/reflect command","fix wall/region command","fix wall/srd command","group command","group2ndx command","if command","improper_style class2 command","improper_coeff command","improper_style cossq command","improper_style cvff command","improper_style fourier command","improper_style harmonic command","improper_style hybrid command","improper_style none command","improper_style ring command","improper_style command","improper_style umbrella command","include command","info command","jump command","kspace_modify command","kspace_style command","label command","lattice command","log command","mass command","min_modify command","min_style command","minimize command","molecule command","neb command","neigh_modify command","neighbor command","newton command","next command","package command","pair_style adp command","pair_style airebo command","pair_style awpmd/cut command","pair_style beck command","pair_style body command","pair_style bop command","pair_style born command","pair_style brownian command","pair_style buck command","pair_style buck/long/coul/long command","pair_style lj/charmm/coul/charmm command","pair_style lj/class2 command","pair_coeff command","pair_style colloid command","pair_style comb command","pair_style coul/cut command","pair_style coul/diel command","pair_style born/coul/long/cs command","pair_style lj/cut/dipole/cut command","pair_style dpd command","pair_style dsmc command","pair_style eam command","pair_style edip command","pair_style eff/cut command","pair_style eim command","pair_style gauss command","pair_style gayberne command","pair_style gran/hooke command","pair_style lj/gromacs command","pair_style hbond/dreiding/lj command","pair_style hybrid command","pair_style kim command","pair_style lcbop command","pair_style line/lj command","pair_style list command","pair_style lj/cut command","pair_style lj96/cut command","pair_style lj/cubic command","pair_style lj/expand command","pair_style lj/long/coul/long command","pair_style lj/sf command","pair_style lj/smooth command","pair_style lj/smooth/linear command","pair_style lj/cut/soft command","pair_style lubricate command","pair_style lubricateU command","pair_style meam command","pair_style meam/spline","pair_style meam/sw/spline","pair_style mie/cut command","pair_modify command","pair_style morse command","pair_style nb3b/harmonic command","pair_style nm/cut command","pair_style none command","pair_style peri/pmb command","pair_style polymorphic command","pair_style quip command","pair_style reax command","pair_style reax/c command","pair_style resquared command","pair_style lj/sdk command","pair_style snap command","pair_style soft command","pair_style sph/heatconduction command","pair_style sph/idealgas command","pair_style sph/lj command","pair_style sph/rhosum command","pair_style sph/taitwater command","pair_style sph/taitwater/morris command","pair_style srp command","pair_style command","pair_style sw command","pair_style table command","pair_style tersoff command","pair_style tersoff/mod command","pair_style tersoff/zbl command","pair_style thole command","pair_style tri/lj command","pair_write command","pair_style yukawa command","pair_style yukawa/colloid command","pair_style zbl command","partition command","prd command","print command","processors command","python command","quit command","read_data command","read_dump command","read_restart command","region command","replicate command","rerun command","reset_timestep command","restart command","run command","run_style command","set command","shell command","special_bonds command","suffix command","tad command","temper command","thermo command","thermo_modify command","thermo_style command","timestep command","&lt;no title&gt;","uncompute command","undump command","unfix command","units command","variable command","velocity command","write_data command","write_dump command","write_restart command"],titleterms:{"break":189,"default":[37,39,40,55,57,58,59,61,62,71,87,88,102,103,105,107,118,120,124,132,133,137,143,144,147,149,163,165,166,167,168,169,170,171,173,174,175,177,178,179,181,184,185,186,189,190,192,193,194,195,199,202,205,206,211,213,214,215,216,217,219,224,227,229,230,233,247,248,252,253,256,257,258,259,260,262,265,267,268,270,271,278,280,285,286,287,288,291,293,295,297,301,313,316,318,319,321,322,324,325,327,329,330,331,333,336,339,341,357,378,379,384,392,393,404,405,418,419,420,423,424,426,428,430,431,432,435,437,439,440,441,442,447,449,450,451],"function":448,"long":[340,342,343,344,345,349,351,352,369,373,377,387,395],"new":8,"static":12,acceler:1,ackland:64,acknowledg:7,adapt:[173,174],addforc:175,addit:[12,13],addtorqu:176,adiabat:6,adp:334,airebo:335,alloi:355,amber2lmp:13,amber:6,angl:[8,65],angle_coeff:22,angle_styl:[2,20,21,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38],angmom:66,append:177,arrai:6,aspher:[6,82,123,231,234,237,238,246],atc:[9,178],atom:[6,7,8,64,67,70,71,72,73,76,77,78,80,81,85,95,96,99,100,101,110,111,113,120,121,142,177,179,180,259,448],atom_modifi:39,atom_styl:40,attract:5,aveforc:187,awpmd:[9,336],balanc:[41,188],barostat:6,basal:67,beck:337,berendsen:[257,281],between:6,binary2txt:13,bodi:[6,8,42,68,239,338],bond:[8,13,69,189,190,191,266],bond_coeff:44,bond_styl:[2,43,45,46,47,48,49,50,51,52,53,54,55,56],bop:339,born:[340,351],boundari:[7,57],box:[6,58,192],brownian:341,buck:[342,343,351],bug:3,build:[11,12],calcul:6,call:12,categori:2,centro:70,ch2lmp:13,chain:13,change_box:59,charmm:[6,20,150,344,377],chunk:[6,66,71,75,90,93,104,106,114,124,139,141,181],citat:7,class2:[21,43,151,304,345],clear:60,cluster:72,cmm:9,cna:73,code:6,coeffici:6,colloid:[295,347,415],colvar:[9,13,193],com:[74,75,125],comb3:348,comb:[262,348],come:5,comm_modifi:61,comm_styl:62,command:[2,6,8,12,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351,352,353,354,355,356,357,358,359,360,361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,386,387,388,389,390,391,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,417,418,419,420,421,422,423,424,425,426,427,428,429,430,431,432,433,434,435,436,437,438,439,440,441,442,444,445,446,447,448,449,450,451,452],common:3,comparison:1,compos:6,comput:[2,6,8,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,448],compute_modifi:102,condit:7,conduct:[6,286],constant:6,constraint:7,contact:76,coord:77,core:6,correl:182,cosin:[23,24,25,26,27,28,153],cossq:306,coul:[340,342,343,344,345,349,350,351,362,369,373,377,387,395],coupl:6,creat:190,create_atom:144,create_bond:145,create_box:146,createatom:13,creation:7,csld:282,csvr:282,cubic:371,cuda:[9,14,109,112,122,131,175,187,201,204,208,229,236,272,273,281,283,294,340,342,344,345,355,361,362,369,370,372,375,385,406,408],custom:8,cut:[49,336,342,345,349,352,357,359,369,370,377,383,387],cvff:307,damag:78,data2xmovi:13,data:6,databas:13,deby:[349,369],deform:[127,128,194],delete_atom:147,delete_bond:148,delta:24,deposit:195,descript:[20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,16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\ No newline at end of file

From ee6fce79135a1cd0508b7d148cb4bcad0f878223 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 30 Jul 2015 14:33:54 +0000
Subject: [PATCH 3/8] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13796
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Eqs/polymorphic1.jpg | Bin 613610 -> 9186 bytes
 doc/Eqs/polymorphic1.tex |   9 +++++++++
 doc/Eqs/polymorphic2.jpg | Bin 624854 -> 7156 bytes
 doc/Eqs/polymorphic2.tex |  10 ++++++++++
 doc/Eqs/polymorphic3.jpg | Bin 586170 -> 2491 bytes
 doc/Eqs/polymorphic3.tex |  10 ++++++++++
 doc/Eqs/polymorphic4.jpg | Bin 653540 -> 27028 bytes
 doc/Eqs/polymorphic4.tex |  17 +++++++++++++++++
 doc/Eqs/polymorphic5.jpg | Bin 691116 -> 30052 bytes
 doc/Eqs/polymorphic5.tex |  17 +++++++++++++++++
 doc/Eqs/polymorphic6.jpg | Bin 618387 -> 9063 bytes
 doc/Eqs/polymorphic6.tex |  13 +++++++++++++
 doc/Eqs/polymorphic7.jpg | Bin 666692 -> 58111 bytes
 doc/Eqs/polymorphic7.tex |  25 +++++++++++++++++++++++++
 doc/Eqs/polymorphic8.jpg | Bin 608435 -> 10249 bytes
 doc/Eqs/polymorphic8.tex |  13 +++++++++++++
 doc/Eqs/polymorphic9.jpg | Bin 677221 -> 13704 bytes
 doc/Eqs/polymorphic9.tex |  17 +++++++++++++++++
 18 files changed, 131 insertions(+)
 create mode 100644 doc/Eqs/polymorphic1.tex
 create mode 100644 doc/Eqs/polymorphic2.tex
 create mode 100644 doc/Eqs/polymorphic3.tex
 create mode 100644 doc/Eqs/polymorphic4.tex
 create mode 100644 doc/Eqs/polymorphic5.tex
 create mode 100644 doc/Eqs/polymorphic6.tex
 create mode 100644 doc/Eqs/polymorphic7.tex
 create mode 100644 doc/Eqs/polymorphic8.tex
 create mode 100644 doc/Eqs/polymorphic9.tex

diff --git a/doc/Eqs/polymorphic1.jpg b/doc/Eqs/polymorphic1.jpg
index dd609ea6b0b62ddf326a65d42282bb295c01a4c5..4757cb7ad8d14a06a5d3eba914fce459758a59e0 100644
GIT binary patch
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diff --git a/doc/Eqs/polymorphic1.tex b/doc/Eqs/polymorphic1.tex
new file mode 100644
index 0000000000..b4b925ccf8
--- /dev/null
+++ b/doc/Eqs/polymorphic1.tex
@@ -0,0 +1,9 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+$$
+E=\frac{1}{2}\sum_{i=1}^{i=N}\sum_{j=1}^{j=N}\left[\left(1-\delta_{ij}\right)\cdot U_{IJ}\left(r_{ij}\right)-\left(1-\eta_{ij}\right)\cdot F_{IJ}\left(r_{ij}\right)\cdot V_{IJ}\left(r_{ij}\right)\right]
+$$
+
+\end{document}
diff --git a/doc/Eqs/polymorphic2.jpg b/doc/Eqs/polymorphic2.jpg
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diff --git a/doc/Eqs/polymorphic2.tex b/doc/Eqs/polymorphic2.tex
new file mode 100644
index 0000000000..80b1c93821
--- /dev/null
+++ b/doc/Eqs/polymorphic2.tex
@@ -0,0 +1,10 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+$$
+X_{ij}=\sum_{k=i_1,k\neq i,j}^{i_N}W_{IK}\left(r_{ik}\right)\cdot G_{JIK}\left(\theta_{jik}\right)\cdot P_{IK}\left(\Delta r_{jik}\right)
+\label{X_eq2}
+$$
+
+\end{document}
diff --git a/doc/Eqs/polymorphic3.jpg b/doc/Eqs/polymorphic3.jpg
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diff --git a/doc/Eqs/polymorphic3.tex b/doc/Eqs/polymorphic3.tex
new file mode 100644
index 0000000000..71db8d81b0
--- /dev/null
+++ b/doc/Eqs/polymorphic3.tex
@@ -0,0 +1,10 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+$$
+\Delta r_{jik}=r_{ij}-\xi_{IJ}\cdot r_{ik}
+\label{Dr_eq3}
+$$
+
+\end{document}
diff --git a/doc/Eqs/polymorphic4.jpg b/doc/Eqs/polymorphic4.jpg
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diff --git a/doc/Eqs/polymorphic4.tex b/doc/Eqs/polymorphic4.tex
new file mode 100644
index 0000000000..b792df82a0
--- /dev/null
+++ b/doc/Eqs/polymorphic4.tex
@@ -0,0 +1,17 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+\begin{eqnarray*}
+\left\{\begin{array}{l}
+\eta_{ij}=\delta_{ij},\xi_{IJ}=0 \\
+U_{IJ}\left(r\right)=A_{IJ}\cdot\epsilon_{IJ}\cdot \left(\frac{\sigma_{IJ}}{r}\right)^q\cdot \left[B_{IJ}\cdot \left(\frac{\sigma_{IJ}}{r}\right)^{p-q}-1\right]\cdot exp\left(\frac{\sigma_{IJ}}{r-a_{IJ}\cdot \sigma_{IJ}}\right) \\
+V_{IJ}\left(r\right)=\sqrt{\lambda_{IJ}\cdot \epsilon_{IJ}}\cdot exp\left(\frac{\gamma_{IJ}\cdot \sigma_{IJ}}{r-a_{IJ}\cdot \sigma_{IJ}}\right) \\ 
+F_{IJ}\left(X\right)=-X \\
+P_{IJ}\left(\Delta r\right)=1 \\ 
+W_{IJ}\left(r\right)=\sqrt{\lambda_{IJ}\cdot \epsilon_{IJ}}\cdot exp\left(\frac{\gamma_{IJ}\cdot \sigma_{IJ}}{r-a_{IJ}\cdot \sigma_{IJ}}\right) \\
+G_{JIK}\left(\theta\right)=\left(cos\theta+\frac{1}{3}\right)^2
+\end{array}\right.
+\end{eqnarray*} 
+
+\end{document}
diff --git a/doc/Eqs/polymorphic5.jpg b/doc/Eqs/polymorphic5.jpg
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diff --git a/doc/Eqs/polymorphic5.tex b/doc/Eqs/polymorphic5.tex
new file mode 100644
index 0000000000..a5451b98d6
--- /dev/null
+++ b/doc/Eqs/polymorphic5.tex
@@ -0,0 +1,17 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+\begin{eqnarray*}
+\left\{\begin{array}{l}
+\eta_{ij}=\delta_{ij},\xi_{IJ}=1 \\
+U_{IJ}\left(r\right)=\frac{D_{e,IJ}}{S_{IJ}-1}\cdot exp\left[-\beta_{IJ}\sqrt{2S_{IJ}\left(r-r_{e,IJ}\right)}\right]\cdot f_{c,IJ}\left(r\right) \\
+V_{IJ}\left(r\right)=\frac{S_{IJ}\cdot D_{e,IJ}}{S_{IJ}-1}\cdot exp\left[-\beta_{IJ}\sqrt{\frac{2}{S_{IJ}}\left(r-r_{e,IJ}\right)}\right]\cdot f_{c,IJ}\left(r\right) \\
+F_{IJ}\left(X\right)=\left(1+X\right)^{-\frac{1}{2}} \\
+P_{IJ}\left(\Delta r\right)=exp\left(2\mu_{IK}\cdot \Delta r\right) \\ 
+W_{IJ}\left(r\right)=f_{c,IK}\left(r\right) \\
+G_{JIK}\left(\theta\right)=\gamma_{IK}\left[1+\frac{c_{IK}^2}{d_{IK}^2}-\frac{c_{IK}^2}{d_{IK}^2+\left(h_{IK}+cos\theta\right)^2}\right]
+\end{array}\right.
+\end{eqnarray*} 
+
+\end{document}
diff --git a/doc/Eqs/polymorphic6.jpg b/doc/Eqs/polymorphic6.jpg
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diff --git a/doc/Eqs/polymorphic6.tex b/doc/Eqs/polymorphic6.tex
new file mode 100644
index 0000000000..c8f9f2f25b
--- /dev/null
+++ b/doc/Eqs/polymorphic6.tex
@@ -0,0 +1,13 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+\begin{eqnarray*}
+f_{c,IJ}=\left\{\begin{array}{lr}
+1, & r\leq r_{s,IJ} \\
+\frac{1}{2}+\frac{1}{2} cos \left[\frac{\pi \left(r-r_{s,IJ}\right)}{r_{c,IJ}-r_{s,IJ}}\right], & r_{s,IJ}<r<r_{c,IJ} \\
+0, & r \geq r_{c,IJ} \\
+\end{array}\right.
+\end{eqnarray*} 
+
+\end{document}
diff --git a/doc/Eqs/polymorphic7.jpg b/doc/Eqs/polymorphic7.jpg
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diff --git a/doc/Eqs/polymorphic7.tex b/doc/Eqs/polymorphic7.tex
new file mode 100644
index 0000000000..80e9914405
--- /dev/null
+++ b/doc/Eqs/polymorphic7.tex
@@ -0,0 +1,25 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+\begin{eqnarray*}
+\left\{\begin{array}{l}
+\eta_{ij}=\delta_{ij},\xi_{IJ}=1 \\
+U_{IJ}\left(r\right)=\left\{\begin{array}{lr}
+A_{IJ}\cdot exp\left(-\lambda_{1,IJ}\cdot r\right)\cdot f_{c,IJ}\left(r\right), & r\leq r_{s,1,IJ} \\
+A_{IJ}\cdot exp\left(-\lambda_{1,IJ}\cdot r\right)\cdot f_{c,IJ}\left(r\right)\cdot f_{c,1,IJ}\left(r\right), & r_{s,1,IJ}<r<r_{c,1,IJ} \\
+0, & r\ge r_{c,1,IJ}
+\end{array}\right. \\
+V_{IJ}\left(r\right)=\left\{\begin{array}{lr}
+B_{IJ} \cdot exp\left(-\lambda_{2,IJ}\cdot r\right)\cdot f_{c,IJ}\left(r\right), & r\le r_{s,1,IJ} \\
+B_{IJ} \cdot exp\left(-\lambda_{2,IJ}\cdot r\right)\cdot f_{c,IJ}\left(r\right)+A_{IJ}\cdot exp\left(-\lambda_{1,IJ}\cdot r\right)\cdot & \\ ~~~~~~ f_{c,IJ}\left(r\right)\cdot \left[1-f_{c,1,IJ}\left(r\right)\right], & r_{s,1,IJ}<r<r_{c,1,IJ} \\
+B_{IJ} \cdot exp\left(-\lambda_{2,IJ}\cdot r\right)\cdot f_{c,IJ}\left(r\right)+A_{IJ}\cdot exp\left(-\lambda_{1,IJ}\cdot r\right)\cdot & \\ ~~~~~~ f_{c,IJ}\left(r\right) & r \ge r_{c,1,IJ}
+\end{array}\right. \\
+F_{IJ}\left(X\right)=\left[1+\left(\beta_{IJ}\cdot X\right)^{n_{IJ}}\right]^{-\frac{1}{2n_{IJ}}} \\
+P_{IJ}\left(\Delta r\right)=exp\left(\lambda_{3,IK}\cdot \Delta r^3\right) \\ 
+W_{IJ}\left(r\right)=f_{c,IK}\left(r\right) \\
+G_{JIK}\left(\theta\right)=1+\frac{c_{IK}^2}{d_{IK}^2}-\frac{c_{IK}^2}{d_{IK}^2+\left(h_{IK}+cos\theta\right)^2}
+\end{array}\right.
+\end{eqnarray*} 
+
+\end{document}
diff --git a/doc/Eqs/polymorphic8.jpg b/doc/Eqs/polymorphic8.jpg
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diff --git a/doc/Eqs/polymorphic8.tex b/doc/Eqs/polymorphic8.tex
new file mode 100644
index 0000000000..7d2c872dfc
--- /dev/null
+++ b/doc/Eqs/polymorphic8.tex
@@ -0,0 +1,13 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+\begin{eqnarray*}
+f_{c,1,IJ}=\left\{\begin{array}{lr}
+1, & r\leq r_{s,1,IJ} \\
+\frac{1}{2}+\frac{1}{2} cos \left[\frac{\pi \left(r-r_{s,1,IJ}\right)}{r_{c,1,IJ}-r_{s,1,IJ}}\right], & r_{s,1,IJ}<r<r_{c,1,IJ} \\
+0, & r \geq r_{c,1,IJ} \\
+\end{array}\right.
+\end{eqnarray*} 
+
+\end{document}
diff --git a/doc/Eqs/polymorphic9.jpg b/doc/Eqs/polymorphic9.jpg
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diff --git a/doc/Eqs/polymorphic9.tex b/doc/Eqs/polymorphic9.tex
new file mode 100644
index 0000000000..3d62b12eca
--- /dev/null
+++ b/doc/Eqs/polymorphic9.tex
@@ -0,0 +1,17 @@
+\documentclass[12pt]{article}
+
+\begin{document}
+
+\begin{eqnarray*}
+\left\{\begin{array}{l}
+\eta_{ij}=1-\delta_{ij},\xi_{IJ}=0 \\
+U_{IJ}\left(r\right)=\phi_{IJ}\left(r\right) \\
+V_{IJ}\left(r\right)=1 \\
+F_{II}\left(X\right)=-2F_I\left(X\right) \\
+P_{IJ}\left(\Delta r\right)=1 \\ 
+W_{IJ}\left(r\right)=f_{K}\left(r\right) \\
+G_{JIK}\left(\theta\right)=1
+\end{array}\right.
+\end{eqnarray*} 
+
+\end{document}

From 765fc83cce22d9fb4b5209273f7b8cba90927ef9 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 30 Jul 2015 14:35:44 +0000
Subject: [PATCH 4/8] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13797
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 doc/Eqs/polymorphic3.jpg | Bin 2491 -> 2425 bytes
 1 file changed, 0 insertions(+), 0 deletions(-)

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From 71ebbc359f8c1a5852665588fa1a3fbde48c5ad3 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 30 Jul 2015 14:38:28 +0000
Subject: [PATCH 5/8] git-svn-id:
 svn://svn.icms.temple.edu/lammps-ro/trunk@13798
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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-            
-  <H1></H1><div class="section" id="lammps-documentation">
-<h1>LAMMPS Documentation<a class="headerlink" href="#lammps-documentation" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="jul-2015-version">
-<h2>27 Jul 2015 version<a class="headerlink" href="#jul-2015-version" title="Permalink to this headline">¶</a></h2>
-</div>
-<div class="section" id="version-info">
-<h2>Version info:<a class="headerlink" href="#version-info" title="Permalink to this headline">¶</a></h2>
-<p>The LAMMPS &#8220;version&#8221; is the date when it was released, such as 1 May
+
+
+<HR>
+
+<H1></H1>
+
+<CENTER><H3>LAMMPS Documentation 
+</H3></CENTER>
+<CENTER><H4>27 Jul 2015 version 
+</H4></CENTER>
+<H4>Version info: 
+</H4>
+<P>The LAMMPS "version" is the date when it was released, such as 1 May
 2010. LAMMPS is updated continuously.  Whenever we fix a bug or add a
-feature, we release it immediately, and post a notice on <a class="reference external" href="http://lammps.sandia.gov/bug.html">this page of the WWW site</a>.  Each dated copy of LAMMPS contains all the
+feature, we release it immediately, and post a notice on <A HREF = "http://lammps.sandia.gov/bug.html">this page of
+the WWW site</A>.  Each dated copy of LAMMPS contains all the
 features and bug-fixes up to and including that version date. The
 version date is printed to the screen and logfile every time you run
 LAMMPS. It is also in the file src/version.h and in the LAMMPS
 directory name created when you unpack a tarball, and at the top of
-the first page of the manual (this page).</p>
-<ul class="simple">
-<li>If you browse the HTML doc pages on the LAMMPS WWW site, they always
-describe the most current version of LAMMPS.</li>
-<li>If you browse the HTML doc pages included in your tarball, they
-describe the version you have.</li>
-<li>The <a class="reference external" href="Manual.pdf">PDF file</a> on the WWW site or in the tarball is updated
-about once per month.  This is because it is large, and we don&#8217;t want
-it to be part of every patch.</li>
-<li>There is also a <a class="reference external" href="Developer.pdf">Developer.pdf</a> file in the doc
+the first page of the manual (this page).
+</P>
+<UL><LI>If you browse the HTML doc pages on the LAMMPS WWW site, they always
+describe the most current version of LAMMPS. 
+
+<LI>If you browse the HTML doc pages included in your tarball, they
+describe the version you have. 
+
+<LI>The <A HREF = "Manual.pdf">PDF file</A> on the WWW site or in the tarball is updated
+about once per month.  This is because it is large, and we don't want
+it to be part of every patch. 
+
+<LI>There is also a <A HREF = "Developer.pdf">Developer.pdf</A> file in the doc
 directory, which describes the internal structure and algorithms of
-LAMMPS.</li>
-</ul>
-<p>LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel
-Simulator.</p>
-<p>LAMMPS is a classical molecular dynamics simulation code designed to
+LAMMPS.  
+</UL>
+<P>LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel
+Simulator.
+</P>
+<P>LAMMPS is a classical molecular dynamics simulation code designed to
 run efficiently on parallel computers.  It was developed at Sandia
 National Laboratories, a US Department of Energy facility, with
 funding from the DOE.  It is an open-source code, distributed freely
-under the terms of the GNU Public License (GPL).</p>
-<p>The primary developers of LAMMPS are <a class="reference external" href="http://www.sandia.gov/~sjplimp">Steve Plimpton</a>, Aidan
+under the terms of the GNU Public License (GPL).
+</P>
+<P>The primary developers of LAMMPS are <A HREF = "http://www.sandia.gov/~sjplimp">Steve Plimpton</A>, Aidan
 Thompson, and Paul Crozier who can be contacted at
-sjplimp,athomps,pscrozi at sandia.gov.  The <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a> at
-<a class="reference external" href="http://lammps.sandia.gov">http://lammps.sandia.gov</a> has more information about the code and its
-uses.</p>
-<hr class="docutils" />
-<p>The LAMMPS documentation is organized into the following sections.  If
+sjplimp,athomps,pscrozi at sandia.gov.  The <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> at
+http://lammps.sandia.gov has more information about the code and its
+uses.
+</P>
+
+
+
+
+<HR>
+
+<P>The LAMMPS documentation is organized into the following sections.  If
 you find errors or omissions in this manual or have suggestions for
 useful information to add, please send an email to the developers so
-we can improve the LAMMPS documentation.</p>
-<p>Once you are familiar with LAMMPS, you may want to bookmark <a class="reference internal" href="Section_commands.html#comm"><span>this page</span></a> at Section_commands.html#comm since
-it gives quick access to documentation for all LAMMPS commands.</p>
-<p><a class="reference external" href="Manual.pdf">PDF file</a> of the entire manual, generated by
-<a class="reference external" href="http://freecode.com/projects/htmldoc">htmldoc</a></p>
-<div class="toctree-wrapper compound">
-<ul>
-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a><ul>
-<li class="toctree-l2"><a class="reference internal" href="Section_intro.html#what-is-lammps">1.1. What is LAMMPS</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_intro.html#lammps-features">1.2. LAMMPS features</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_intro.html#lammps-non-features">1.3. LAMMPS non-features</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_intro.html#open-source-distribution">1.4. Open source distribution</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_intro.html#acknowledgments-and-citations">1.5. Acknowledgments and citations</a></li>
-</ul>
-</li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a><ul>
-<li class="toctree-l2"><a class="reference internal" href="Section_start.html#what-s-in-the-lammps-distribution">2.1. What&#8217;s in the LAMMPS distribution</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_start.html#making-lammps">2.2. Making LAMMPS</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_start.html#making-lammps-with-optional-packages">2.3. Making LAMMPS with optional packages</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_start.html#building-lammps-via-the-make-py-script">2.4. Building LAMMPS via the Make.py script</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_start.html#building-lammps-as-a-library">2.5. Building LAMMPS as a library</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_start.html#running-lammps">2.6. Running LAMMPS</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_start.html#command-line-options">2.7. Command-line options</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_start.html#lammps-screen-output">2.8. LAMMPS screen output</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_start.html#tips-for-users-of-previous-lammps-versions">2.9. Tips for users of previous LAMMPS versions</a></li>
-</ul>
-</li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a><ul>
-<li class="toctree-l2"><a class="reference internal" href="Section_commands.html#lammps-input-script">3.1. LAMMPS input script</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_commands.html#parsing-rules">3.2. Parsing rules</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_commands.html#input-script-structure">3.3. Input script structure</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_commands.html#commands-listed-by-category">3.4. Commands listed by category</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_commands.html#individual-commands">3.5. Individual commands</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_commands.html#fix-styles">3.6. Fix styles</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_commands.html#compute-styles">3.7. Compute styles</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_commands.html#pair-style-potentials">3.8. Pair_style potentials</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_commands.html#bond-style-potentials">3.9. Bond_style potentials</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_commands.html#angle-style-potentials">3.10. Angle_style potentials</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_commands.html#dihedral-style-potentials">3.11. Dihedral_style potentials</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_commands.html#improper-style-potentials">3.12. Improper_style potentials</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_commands.html#kspace-solvers">3.13. Kspace solvers</a></li>
-</ul>
-</li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a><ul>
-<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#standard-packages">4.1. Standard packages</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-packages">4.2. User packages</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-atc-package">4.3. USER-ATC package</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-awpmd-package">4.4. USER-AWPMD package</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-cg-cmm-package">4.5. USER-CG-CMM package</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-colvars-package">4.6. USER-COLVARS package</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-cuda-package">4.7. USER-CUDA package</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-diffraction-package">4.8. USER-DIFFRACTION package</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-drude-package">4.9. USER-DRUDE package</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-eff-package">4.10. USER-EFF package</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-fep-package">4.11. USER-FEP package</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-intel-package">4.12. USER-INTEL package</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-lb-package">4.13. USER-LB package</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-misc-package">4.14. USER-MISC package</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-molfile-package">4.15. USER-MOLFILE package</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-omp-package">4.16. USER-OMP package</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-phonon-package">4.17. USER-PHONON package</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-qmmm-package">4.18. USER-QMMM package</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-qtb-package">4.19. USER-QTB package</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-reaxc-package">4.20. USER-REAXC package</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-sph-package">4.21. USER-SPH package</a></li>
-</ul>
-</li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a><ul>
-<li class="toctree-l2"><a class="reference internal" href="Section_accelerate.html#measuring-performance">5.1. Measuring performance</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_accelerate.html#general-strategies">5.2. General strategies</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_accelerate.html#packages-with-optimized-styles">5.3. Packages with optimized styles</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_accelerate.html#comparison-of-various-accelerator-packages">5.4. Comparison of various accelerator packages</a></li>
-</ul>
-</li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a><ul>
-<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#restarting-a-simulation">6.1. Restarting a simulation</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#d-simulations">6.2. 2d simulations</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#charmm-amber-and-dreiding-force-fields">6.3. CHARMM, AMBER, and DREIDING force fields</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#running-multiple-simulations-from-one-input-script">6.4. Running multiple simulations from one input script</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#multi-replica-simulations">6.5. Multi-replica simulations</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#granular-models">6.6. Granular models</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#tip3p-water-model">6.7. TIP3P water model</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#tip4p-water-model">6.8. TIP4P water model</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#spc-water-model">6.9. SPC water model</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#coupling-lammps-to-other-codes">6.10. Coupling LAMMPS to other codes</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#visualizing-lammps-snapshots">6.11. Visualizing LAMMPS snapshots</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#triclinic-non-orthogonal-simulation-boxes">6.12. Triclinic (non-orthogonal) simulation boxes</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#nemd-simulations">6.13. NEMD simulations</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#finite-size-spherical-and-aspherical-particles">6.14. Finite-size spherical and aspherical particles</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#output-from-lammps-thermo-dumps-computes-fixes-variables">6.15. Output from LAMMPS (thermo, dumps, computes, fixes, variables)</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#thermostatting-barostatting-and-computing-temperature">6.16. Thermostatting, barostatting, and computing temperature</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#walls">6.17. Walls</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#elastic-constants">6.18. Elastic constants</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#library-interface-to-lammps">6.19. Library interface to LAMMPS</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#calculating-thermal-conductivity">6.20. Calculating thermal conductivity</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#calculating-viscosity">6.21. Calculating viscosity</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#calculating-a-diffusion-coefficient">6.22. Calculating a diffusion coefficient</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#using-chunks-to-calculate-system-properties">6.23. Using chunks to calculate system properties</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#setting-parameters-for-the-kspace-style-pppm-disp-command">6.24. Setting parameters for the <code class="docutils literal"><span class="pre">kspace_style</span> <span class="pre">pppm/disp</span></code> command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#polarizable-models">6.25. Polarizable models</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#adiabatic-core-shell-model">6.26. Adiabatic core/shell model</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#drude-induced-dipoles">6.27. Drude induced dipoles</a></li>
-</ul>
-</li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a><ul>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#amber2lmp-tool">9.1. amber2lmp tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#binary2txt-tool">9.2. binary2txt tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#ch2lmp-tool">9.3. ch2lmp tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#chain-tool">9.4. chain tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#colvars-tools">9.5. colvars tools</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#createatoms-tool">9.6. createatoms tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#data2xmovie-tool">9.7. data2xmovie tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#eam-database-tool">9.8. eam database tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#eam-generate-tool">9.9. eam generate tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#eff-tool">9.10. eff tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#emacs-tool">9.11. emacs tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#fep-tool">9.12. fep tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#i-pi-tool">9.13. i-pi tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#ipp-tool">9.14. ipp tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#kate-tool">9.15. kate tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#lmp2arc-tool">9.16. lmp2arc tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#lmp2cfg-tool">9.17. lmp2cfg tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#lmp2vmd-tool">9.18. lmp2vmd tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#matlab-tool">9.19. matlab tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#micelle2d-tool">9.20. micelle2d tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#moltemplate-tool">9.21. moltemplate tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#msi2lmp-tool">9.22. msi2lmp tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#phonon-tool">9.23. phonon tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#polymer-bonding-tool">9.24. polymer bonding tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#pymol-asphere-tool">9.25. pymol_asphere tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#python-tool">9.26. python tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#reax-tool">9.27. reax tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#restart2data-tool">9.28. restart2data tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#vim-tool">9.29. vim tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#xmgrace-tool">9.30. xmgrace tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#xmovie-tool">9.31. xmovie tool</a></li>
-</ul>
-</li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a><ul>
-<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#atom-styles">10.1. Atom styles</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#bond-angle-dihedral-improper-potentials">10.2. Bond, angle, dihedral, improper potentials</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#compute-styles">10.3. Compute styles</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#dump-styles">10.4. Dump styles</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#dump-custom-output-options">10.5. Dump custom output options</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#fix-styles">10.6. Fix styles</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#input-script-commands">10.7. Input script commands</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#kspace-computations">10.8. Kspace computations</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#minimization-styles">10.9. Minimization styles</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#pairwise-potentials">10.10. Pairwise potentials</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#region-styles">10.11. Region styles</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#body-styles">10.12. Body styles</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#thermodynamic-output-options">10.13. Thermodynamic output options</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#variable-options">10.14. Variable options</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#submitting-new-features-for-inclusion-in-lammps">10.15. Submitting new features for inclusion in LAMMPS</a></li>
-</ul>
-</li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a><ul>
-<li class="toctree-l2"><a class="reference internal" href="Section_python.html#overview-of-running-lammps-from-python">11.1. Overview of running LAMMPS from Python</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_python.html#overview-of-using-python-from-a-lammps-script">11.2. Overview of using Python from a LAMMPS script</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_python.html#building-lammps-as-a-shared-library">11.3. Building LAMMPS as a shared library</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_python.html#installing-the-python-wrapper-into-python">11.4. Installing the Python wrapper into Python</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_python.html#extending-python-with-mpi-to-run-in-parallel">11.5. Extending Python with MPI to run in parallel</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_python.html#testing-the-python-lammps-interface">11.6. Testing the Python-LAMMPS interface</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_python.html#using-lammps-from-python">11.7. Using LAMMPS from Python</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_python.html#example-python-scripts-that-use-lammps">11.8. Example Python scripts that use LAMMPS</a></li>
-</ul>
-</li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a><ul>
-<li class="toctree-l2"><a class="reference internal" href="Section_errors.html#common-problems">12.1. Common problems</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_errors.html#reporting-bugs">12.2. Reporting bugs</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_errors.html#error-warning-messages">12.3. Error &amp; warning messages</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_errors.html#error">12.4. Errors:</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_errors.html#warnings">12.5. Warnings:</a></li>
-</ul>
-</li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a><ul>
-<li class="toctree-l2"><a class="reference internal" href="Section_history.html#coming-attractions">13.1. Coming attractions</a></li>
-<li class="toctree-l2"><a class="reference internal" href="Section_history.html#past-versions">13.2. Past versions</a></li>
-</ul>
-</li>
-</ul>
-</div>
-</div>
-</div>
-<div class="section" id="indices-and-tables">
-<h1>Indices and tables<a class="headerlink" href="#indices-and-tables" title="Permalink to this headline">¶</a></h1>
-<ul class="simple">
-<li><a class="reference internal" href="genindex.html"><span>Index</span></a></li>
-<li><a class="reference internal" href="search.html"><span>Search Page</span></a></li>
-</ul>
-</BODY></div>
+we can improve the LAMMPS documentation.
+</P>
+<P>Once you are familiar with LAMMPS, you may want to bookmark <A HREF = "Section_commands.html#comm">this
+page</A> at Section_commands.html#comm since
+it gives quick access to documentation for all LAMMPS commands.
+</P>
+<P><A HREF = "Manual.pdf">PDF file</A> of the entire manual, generated by
+<A HREF = "http://freecode.com/projects/htmldoc">htmldoc</A>
+</P>
+<P><!-- RST
+</P>
+<P>.. toctree::
+   :maxdepth: 2
+   :numbered: // comment
+</P>
+<P>   Section_intro
+   Section_start
+   Section_commands
+   Section_packages
+   Section_accelerate
+   Section_howto
+   Section_example
+   Section_perf
+   Section_tools
+   Section_modify
+   Section_python
+   Section_errors
+   Section_history
+</P>
+<P>Indices and tables
+==================
+</P>
+<P>* :ref:`genindex` // comment
+* :ref:`search` // comment
+</P>
+<P>END_RST -->
+</P>
+<OL><LI><!-- HTML_ONLY -->
+<A HREF = "Section_intro.html">Introduction</A> 
+
+<UL>  1.1 <A HREF = "Section_intro.html#intro_1">What is LAMMPS</A> 
+<BR>
+  1.2 <A HREF = "Section_intro.html#intro_2">LAMMPS features</A> 
+<BR>
+  1.3 <A HREF = "Section_intro.html#intro_3">LAMMPS non-features</A> 
+<BR>
+  1.4 <A HREF = "Section_intro.html#intro_4">Open source distribution</A> 
+<BR>
+  1.5 <A HREF = "Section_intro.html#intro_5">Acknowledgments and citations</A> 
+<BR></UL>
+<LI><A HREF = "Section_start.html">Getting started</A> 
+
+<UL>  2.1 <A HREF = "Section_start.html#start_1">What's in the LAMMPS distribution</A> 
+<BR>
+  2.2 <A HREF = "Section_start.html#start_2">Making LAMMPS</A> 
+<BR>
+  2.3 <A HREF = "Section_start.html#start_3">Making LAMMPS with optional packages</A> 
+<BR>
+  2.4 <A HREF = "Section_start.html#start_4">Building LAMMPS via the Make.py script</A> 
+<BR>
+  2.5 <A HREF = "Section_start.html#start_5">Building LAMMPS as a library</A> 
+<BR>
+  2.6 <A HREF = "Section_start.html#start_6">Running LAMMPS</A> 
+<BR>
+  2.7 <A HREF = "Section_start.html#start_7">Command-line options</A> 
+<BR>
+  2.8 <A HREF = "Section_start.html#start_8">Screen output</A> 
+<BR>
+  2.9 <A HREF = "Section_start.html#start_9">Tips for users of previous versions</A> 
+<BR></UL>
+<LI><A HREF = "Section_commands.html">Commands</A> 
+
+<UL>  3.1 <A HREF = "Section_commands.html#cmd_1">LAMMPS input script</A> 
+<BR>
+  3.2 <A HREF = "Section_commands.html#cmd_2">Parsing rules</A> 
+<BR>
+  3.3 <A HREF = "Section_commands.html#cmd_3">Input script structure</A> 
+<BR>
+  3.4 <A HREF = "Section_commands.html#cmd_4">Commands listed by category</A> 
+<BR>
+  3.5 <A HREF = "Section_commands.html#cmd_5">Commands listed alphabetically</A> 
+<BR></UL>
+<LI><A HREF = "Section_packages.html">Packages</A> 
+
+<UL>  4.1 <A HREF = "Section_packages.html#pkg_1">Standard packages</A> 
+<BR>
+  4.2 <A HREF = "Section_packages.html#pkg_2">User packages</A> 
+<BR></UL>
+<LI><A HREF = "Section_accelerate.html">Accelerating LAMMPS performance</A> 
+
+<UL>  5.1 <A HREF = "Section_accelerate.html#acc_1">Measuring performance</A> 
+<BR>
+  5.2 <A HREF = "Section_accelerate.html#acc_2">Algorithms and code options to boost performace</A> 
+<BR>
+  5.3 <A HREF = "Section_accelerate.html#acc_3">Accelerator packages with optimized styles</A> 
+<BR>
+<UL>    5.3.1 <A HREF = "accelerate_cuda.html">USER-CUDA package</A> 
+<BR>
+    5.3.2 <A HREF = "accelerate_gpu.html">GPU package</A> 
+<BR>
+    5.3.3 <A HREF = "accelerate_intel.html">USER-INTEL package</A> 
+<BR>
+    5.3.4 <A HREF = "accelerate_kokkos.html">KOKKOS package</A> 
+<BR>
+    5.3.5 <A HREF = "accelerate_omp.html">USER-OMP package</A> 
+<BR>
+    5.3.6 <A HREF = "accelerate_opt.html">OPT package</A> 
+<BR></UL>
+  5.4 <A HREF = "Section_accelerate.html#acc_4">Comparison of various accelerator packages</A> 
+<BR></UL>
+<LI><A HREF = "Section_howto.html">How-to discussions</A> 
+
+<UL>  6.1 <A HREF = "Section_howto.html#howto_1">Restarting a simulation</A> 
+<BR>
+  6.2 <A HREF = "Section_howto.html#howto_2">2d simulations</A> 
+<BR>
+  6.3 <A HREF = "Section_howto.html#howto_3">CHARMM and AMBER force fields</A> 
+<BR>
+  6.4 <A HREF = "Section_howto.html#howto_4">Running multiple simulations from one input script</A> 
+<BR>
+  6.5 <A HREF = "Section_howto.html#howto_5">Multi-replica simulations</A> 
+<BR>
+  6.6 <A HREF = "Section_howto.html#howto_6">Granular models</A> 
+<BR>
+  6.7 <A HREF = "Section_howto.html#howto_7">TIP3P water model</A> 
+<BR>
+  6.8 <A HREF = "Section_howto.html#howto_8">TIP4P water model</A> 
+<BR>
+  6.9 <A HREF = "Section_howto.html#howto_9">SPC water model</A> 
+<BR>
+  6.10 <A HREF = "Section_howto.html#howto_10">Coupling LAMMPS to other codes</A> 
+<BR>
+  6.11 <A HREF = "Section_howto.html#howto_11">Visualizing LAMMPS snapshots</A> 
+<BR>
+  6.12 <A HREF = "Section_howto.html#howto_12">Triclinic (non-orthogonal) simulation boxes</A> 
+<BR>
+  6.13 <A HREF = "Section_howto.html#howto_13">NEMD simulations</A> 
+<BR>
+  6.14 <A HREF = "Section_howto.html#howto_14">Finite-size spherical and aspherical particles</A> 
+<BR>
+  6.15 <A HREF = "Section_howto.html#howto_15">Output from LAMMPS (thermo, dumps, computes, fixes, variables)</A> 
+<BR>
+  6.16 <A HREF = "Section_howto.html#howto_16">Thermostatting, barostatting, and compute temperature</A> 
+<BR>
+  6.17 <A HREF = "Section_howto.html#howto_17">Walls</A> 
+<BR>
+  6.18 <A HREF = "Section_howto.html#howto_18">Elastic constants</A> 
+<BR>
+  6.19 <A HREF = "Section_howto.html#howto_19">Library interface to LAMMPS</A> 
+<BR>
+  6.20 <A HREF = "Section_howto.html#howto_20">Calculating thermal conductivity</A> 
+<BR>
+  6.21 <A HREF = "Section_howto.html#howto_21">Calculating viscosity</A> 
+<BR>
+  6.22 <A HREF = "Section_howto.html#howto_22">Calculating a diffusion coefficient</A> 
+<BR>
+  6.23 <A HREF = "Section_howto.html#howto_23">Using chunks to calculate system properties</A> 
+<BR>
+  6.24 <A HREF = "Section_howto.html#howto_24">Setting parameters for pppm/disp</A> 
+<BR>
+  6.25 <A HREF = "Section_howto.html#howto_25">Polarizable models</A> 
+<BR>
+  6.26 <A HREF = "Section_howto.html#howto_26">Adiabatic core/shell model</A> 
+<BR>
+  6.27 <A HREF = "Section_howto.html#howto_27">Drude induced dipoles</A> 
+<BR></UL>
+<LI><A HREF = "Section_example.html">Example problems</A> 
+
+<LI><A HREF = "Section_perf.html">Performance & scalability</A> 
+
+<LI><A HREF = "Section_tools.html">Additional tools</A> 
+
+<LI><A HREF = "Section_modify.html">Modifying & extending LAMMPS</A> 
+
+<UL>  10.1 <A HREF = "Section_modify.html#mod_1">Atom styles</A> 
+<BR>
+  10.2 <A HREF = "Section_modify.html#mod_2">Bond, angle, dihedral, improper potentials</A> 
+<BR>
+  10.3 <A HREF = "Section_modify.html#mod_3">Compute styles</A> 
+<BR>
+  10.4 <A HREF = "Section_modify.html#mod_4">Dump styles</A> 
+<BR>
+  10.5 <A HREF = "Section_modify.html#mod_5">Dump custom output options</A> 
+<BR>
+  10.6 <A HREF = "Section_modify.html#mod_6">Fix styles</A> 
+<BR>
+  10.7 <A HREF = "Section_modify.html#mod_7">Input script commands</A> 
+<BR>
+  10.8 <A HREF = "Section_modify.html#mod_8">Kspace computations</A> 
+<BR>
+  10.9 <A HREF = "Section_modify.html#mod_9">Minimization styles</A> 
+<BR>
+  10.10 <A HREF = "Section_modify.html#mod_10">Pairwise potentials</A> 
+<BR>
+  10.11 <A HREF = "Section_modify.html#mod_11">Region styles</A> 
+<BR>
+  10.12 <A HREF = "Section_modify.html#mod_12">Body styles</A> 
+<BR>
+  10.13 <A HREF = "Section_modify.html#mod_13">Thermodynamic output options</A> 
+<BR>
+  10.14 <A HREF = "Section_modify.html#mod_14">Variable options</A> 
+<BR>
+  10.15 <A HREF = "Section_modify.html#mod_15">Submitting new features for inclusion in LAMMPS</A> 
+<BR></UL>
+<LI><A HREF = "Section_python.html">Python interface</A> 
+
+<UL>  11.1 <A HREF = "Section_python.html#py_1">Overview of running LAMMPS from Python</A> 
+<BR>
+  11.2 <A HREF = "Section_python.html#py_2">Overview of using Python from a LAMMPS script</A> 
+<BR>
+  11.3 <A HREF = "Section_python.html#py_3">Building LAMMPS as a shared library</A> 
+<BR>
+  11.4 <A HREF = "Section_python.html#py_4">Installing the Python wrapper into Python</A> 
+<BR>
+  11.5 <A HREF = "Section_python.html#py_5">Extending Python with MPI to run in parallel</A> 
+<BR>
+  11.6 <A HREF = "Section_python.html#py_6">Testing the Python-LAMMPS interface</A> 
+<BR>
+  11.7 <A HREF = "py_7">Using LAMMPS from Python</A> 
+<BR>
+  11.8 <A HREF = "py_8">Example Python scripts that use LAMMPS</A> 
+<BR></UL>
+<LI><A HREF = "Section_errors.html">Errors</A> 
+
+<UL>  12.1 <A HREF = "Section_errors.html#err_1">Common problems</A> 
+<BR>
+  12.2 <A HREF = "Section_errors.html#err_2">Reporting bugs</A> 
+<BR>
+  12.3 <A HREF = "Section_errors.html#err_3">Error & warning messages</A> 
+<BR></UL>
+<LI><A HREF = "Section_history.html">Future and history</A> 
+
+<UL>  13.1 <A HREF = "Section_history.html#hist_1">Coming attractions</A> 
+<BR>
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@@ -85,7 +85,7 @@ it gives quick access to documentation for all LAMMPS commands.
 
 .. toctree::
    :maxdepth: 2
-   :numbered:
+   :numbered: // comment
    
    Section_intro
    Section_start
@@ -105,8 +105,8 @@ it gives quick access to documentation for all LAMMPS commands.
 Indices and tables
 ==================
 
-* :ref:`genindex`
-* :ref:`search`
+* :ref:`genindex` // comment
+* :ref:`search` // comment
    
 END_RST -->
 
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-            
-  <div class="section" id="accelerating-lammps-performance">
-<h1>5. Accelerating LAMMPS performance<a class="headerlink" href="#accelerating-lammps-performance" title="Permalink to this headline">¶</a></h1>
-<p>This section describes various methods for improving LAMMPS
+
+
+<HR>
+
+<H3>5. Accelerating LAMMPS performance 
+</H3>
+<P>This section describes various methods for improving LAMMPS
 performance for different classes of problems running on different
-kinds of machines.</p>
-<p>There are two thrusts to the discussion that follows.  The
+kinds of machines.
+</P>
+<P>There are two thrusts to the discussion that follows.  The
 first is using code options that implement alternate algorithms
 that can speed-up a simulation.  The second is to use one
 of the several accelerator packages provided with LAMMPS that
 contain code optimized for certain kinds of hardware, including
-multi-core CPUs, GPUs, and Intel Xeon Phi coprocessors.</p>
-<ul class="simple">
-<li>5.1 <a class="reference internal" href="#acc-1"><span>Measuring performance</span></a></li>
-<li>5.2 <a class="reference internal" href="#acc-2"><span>Algorithms and code options to boost performace</span></a></li>
-<li>5.3 <a class="reference internal" href="#acc-3"><span>Accelerator packages with optimized styles</span></a></li>
-<li>5.3.1 <a class="reference internal" href="accelerate_cuda.html"><em>USER-CUDA package</em></a></li>
-<li>5.3.2 <a class="reference internal" href="accelerate_gpu.html"><em>GPU package</em></a></li>
-<li>5.3.3 <a class="reference internal" href="accelerate_intel.html"><em>USER-INTEL package</em></a></li>
-<li>5.3.4 <a class="reference internal" href="accelerate_kokkos.html"><em>KOKKOS package</em></a></li>
-<li>5.3.5 <a class="reference internal" href="accelerate_omp.html"><em>USER-OMP package</em></a></li>
-<li>5.3.6 <a class="reference internal" href="accelerate_opt.html"><em>OPT package</em></a></li>
-<li>5.4 <a class="reference internal" href="#acc-4"><span>Comparison of various accelerator packages</span></a></li>
-</ul>
-<p>The <a class="reference external" href="http://lammps.sandia.gov/bench.html">Benchmark page</a> of the LAMMPS
+multi-core CPUs, GPUs, and Intel Xeon Phi coprocessors.
+</P>
+<UL><LI>5.1 <A HREF = "#acc_1">Measuring performance</A> 
+
+<LI>5.2 <A HREF = "#acc_2">Algorithms and code options to boost performace</A> 
+
+<LI>5.3 <A HREF = "#acc_3">Accelerator packages with optimized styles</A> 
+
+<UL><LI>    5.3.1 <A HREF = "accelerate_cuda.html">USER-CUDA package</A> 
+
+<LI>    5.3.2 <A HREF = "accelerate_gpu.html">GPU package</A> 
+
+<LI>    5.3.3 <A HREF = "accelerate_intel.html">USER-INTEL package</A> 
+
+<LI>    5.3.4 <A HREF = "accelerate_kokkos.html">KOKKOS package</A> 
+
+<LI>    5.3.5 <A HREF = "accelerate_omp.html">USER-OMP package</A> 
+
+<LI>    5.3.6 <A HREF = "accelerate_opt.html">OPT package</A> 
+</UL>
+<LI>5.4 <A HREF = "#acc_4">Comparison of various accelerator packages</A> 
+</UL>
+<P>The <A HREF = "http://lammps.sandia.gov/bench.html">Benchmark page</A> of the LAMMPS
 web site gives performance results for the various accelerator
 packages discussed in Section 5.2, for several of the standard LAMMPS
 benchmark problems, as a function of problem size and number of
-compute nodes, on different hardware platforms.</p>
-<div class="section" id="measuring-performance">
-<span id="acc-1"></span><h2>5.1. Measuring performance<a class="headerlink" href="#measuring-performance" title="Permalink to this headline">¶</a></h2>
-<p>Before trying to make your simulation run faster, you should
-understand how it currently performs and where the bottlenecks are.</p>
-<p>The best way to do this is run the your system (actual number of
+compute nodes, on different hardware platforms.
+</P>
+<HR>
+
+<HR>
+
+<H4><A NAME = "acc_1"></A>5.1 Measuring performance 
+</H4>
+<P>Before trying to make your simulation run faster, you should
+understand how it currently performs and where the bottlenecks are.
+</P>
+<P>The best way to do this is run the your system (actual number of
 atoms) for a modest number of timesteps (say 100 steps) on several
 different processor counts, including a single processor if possible.
 Do this for an equilibrium version of your system, so that the
 100-step timings are representative of a much longer run.  There is
 typically no need to run for 1000s of timesteps to get accurate
-timings; you can simply extrapolate from short runs.</p>
-<p>For the set of runs, look at the timing data printed to the screen and
-log file at the end of each LAMMPS run.  <a class="reference internal" href="Section_start.html#start-8"><span>This section</span></a> of the manual has an overview.</p>
-<p>Running on one (or a few processors) should give a good estimate of
+timings; you can simply extrapolate from short runs.
+</P>
+<P>For the set of runs, look at the timing data printed to the screen and
+log file at the end of each LAMMPS run.  <A HREF = "Section_start.html#start_8">This
+section</A> of the manual has an overview.
+</P>
+<P>Running on one (or a few processors) should give a good estimate of
 the serial performance and what portions of the timestep are taking
 the most time.  Running the same problem on a few different processor
 counts should give an estimate of parallel scalability.  I.e. if the
 simulation runs 16x faster on 16 processors, its 100% parallel
-efficient; if it runs 8x faster on 16 processors, it&#8217;s 50% efficient.</p>
-<p>The most important data to look at in the timing info is the timing
+efficient; if it runs 8x faster on 16 processors, it's 50% efficient.
+</P>
+<P>The most important data to look at in the timing info is the timing
 breakdown and relative percentages.  For example, trying different
 options for speeding up the long-range solvers will have little impact
 if they only consume 10% of the run time.  If the pairwise time is
@@ -201,49 +88,50 @@ you increase the processor count gives you a sense of how different
 operations within the timestep are scaling.  Note that if you are
 running with a Kspace solver, there is additional output on the
 breakdown of the Kspace time.  For PPPM, this includes the fraction
-spent on FFTs, which can be communication intensive.</p>
-<p>Another important detail in the timing info are the histograms of
+spent on FFTs, which can be communication intensive.
+</P>
+<P>Another important detail in the timing info are the histograms of
 atoms counts and neighbor counts.  If these vary widely across
 processors, you have a load-imbalance issue.  This often results in
 inaccurate relative timing data, because processors have to wait when
 communication occurs for other processors to catch up.  Thus the
-reported times for &#8220;Communication&#8221; or &#8220;Other&#8221; may be higher than they
+reported times for "Communication" or "Other" may be higher than they
 really are, due to load-imbalance.  If this is an issue, you can
 uncomment the MPI_Barrier() lines in src/timer.cpp, and recompile
-LAMMPS, to obtain synchronized timings.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="general-strategies">
-<span id="acc-2"></span><h2>5.2. General strategies<a class="headerlink" href="#general-strategies" title="Permalink to this headline">¶</a></h2>
-<div class="admonition note">
-<p class="first admonition-title">Note</p>
-<p class="last">this section 5.2 is still a work in progress</p>
-</div>
-<p>Here is a list of general ideas for improving simulation performance.
+LAMMPS, to obtain synchronized timings.
+</P>
+<HR>
+
+<H4><A NAME = "acc_2"></A>5.2 General strategies 
+</H4>
+<P>NOTE: this section 5.2 is still a work in progress
+</P>
+<P>Here is a list of general ideas for improving simulation performance.
 Most of them are only applicable to certain models and certain
 bottlenecks in the current performance, so let the timing data you
 generate be your guide.  It is hard, if not impossible, to predict how
 much difference these options will make, since it is a function of
 problem size, number of processors used, and your machine.  There is
 no substitute for identifying performance bottlenecks, and trying out
-various options.</p>
-<ul class="simple">
-<li>rRESPA</li>
-<li>2-FFT PPPM</li>
-<li>Staggered PPPM</li>
-<li>single vs double PPPM</li>
-<li>partial charge PPPM</li>
-<li>verlet/split run style</li>
-<li>processor command for proc layout and numa layout</li>
-<li>load-balancing: balance and fix balance</li>
-</ul>
-<p>2-FFT PPPM, also called <em>analytic differentiation</em> or <em>ad</em> PPPM, uses
-2 FFTs instead of the 4 FFTs used by the default <em>ik differentiation</em>
+various options.
+</P>
+<UL><LI>rRESPA
+<LI>2-FFT PPPM
+<LI>Staggered PPPM
+<LI>single vs double PPPM
+<LI>partial charge PPPM
+<LI>verlet/split run style
+<LI>processor command for proc layout and numa layout
+<LI>load-balancing: balance and fix balance 
+</UL>
+<P>2-FFT PPPM, also called <I>analytic differentiation</I> or <I>ad</I> PPPM, uses
+2 FFTs instead of the 4 FFTs used by the default <I>ik differentiation</I>
 PPPM. However, 2-FFT PPPM also requires a slightly larger mesh size to
 achieve the same accuracy as 4-FFT PPPM. For problems where the FFT
 cost is the performance bottleneck (typically large problems running
-on many processors), 2-FFT PPPM may be faster than 4-FFT PPPM.</p>
-<p>Staggered PPPM performs calculations using two different meshes, one
+on many processors), 2-FFT PPPM may be faster than 4-FFT PPPM.
+</P>
+<P>Staggered PPPM performs calculations using two different meshes, one
 shifted slightly with respect to the other.  This can reduce force
 aliasing errors and increase the accuracy of the method, but also
 doubles the amount of work required. For high relative accuracy, using
@@ -255,233 +143,194 @@ time. For example, the rhodopsin benchmark was run on a single
 processor, and results for kspace time vs. relative accuracy for the
 different methods are shown in the figure below.  For this system,
 staggered PPPM (using ik differentiation) becomes useful when using a
-relative accuracy of slightly greater than 1e-5 and above.</p>
-<img alt="_images/rhodo_staggered.jpg" class="align-center" src="_images/rhodo_staggered.jpg" />
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Using staggered PPPM may not give the same increase in
+relative accuracy of slightly greater than 1e-5 and above.
+</P>
+<CENTER><IMG SRC = "JPG/rhodo_staggered.jpg">
+</CENTER>
+<P>IMPORTANT NOTE: Using staggered PPPM may not give the same increase in
 accuracy of energy and pressure as it does in forces, so some caution
 must be used if energy and/or pressure are quantities of interest,
-such as when using a barostat.</p>
-</div>
-<hr class="docutils" />
-</div>
-<div class="section" id="packages-with-optimized-styles">
-<span id="acc-3"></span><h2>5.3. Packages with optimized styles<a class="headerlink" href="#packages-with-optimized-styles" title="Permalink to this headline">¶</a></h2>
-<p>Accelerated versions of various <a class="reference internal" href="pair_style.html"><em>pair_style</em></a>,
-<a class="reference internal" href="fix.html"><em>fixes</em></a>, <a class="reference internal" href="compute.html"><em>computes</em></a>, and other commands have
+such as when using a barostat.
+</P>
+<HR>
+
+<H4><A NAME = "acc_3"></A>5.3 Packages with optimized styles 
+</H4>
+<P>Accelerated versions of various <A HREF = "pair_style.html">pair_style</A>,
+<A HREF = "fix.html">fixes</A>, <A HREF = "compute.html">computes</A>, and other commands have
 been added to LAMMPS, which will typically run faster than the
 standard non-accelerated versions.  Some require appropriate hardware
 to be present on your system, e.g. GPUs or Intel Xeon Phi
-coprocessors.</p>
-<p>All of these commands are in packages provided with LAMMPS.  An
-overview of packages is give in <a class="reference internal" href="Section_packages.html"><em>Section packages</em></a>.  These are the accelerator packages
-currently in LAMMPS, either as standard or user packages:</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="44%" />
-<col width="56%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td><a class="reference internal" href="accelerate_cuda.html"><em>USER-CUDA</em></a></td>
-<td>for NVIDIA GPUs</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="accelerate_gpu.html"><em>GPU</em></a></td>
-<td>for NVIDIA GPUs as well as OpenCL support</td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="accelerate_intel.html"><em>USER-INTEL</em></a></td>
-<td>for Intel CPUs and Intel Xeon Phi</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="accelerate_kokkos.html"><em>KOKKOS</em></a></td>
-<td>for GPUs, Intel Xeon Phi, and OpenMP threading</td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="accelerate_omp.html"><em>USER-OMP</em></a></td>
-<td>for OpenMP threading</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="accelerate_opt.html"><em>OPT</em></a></td>
-<td>generic CPU optimizations</td>
-</tr>
-</tbody>
-</table>
-<p>Any accelerated style has the same name as the corresponding standard
+coprocessors.
+</P>
+<P>All of these commands are in packages provided with LAMMPS.  An
+overview of packages is give in <A HREF = "Section_packages.html">Section
+packages</A>.  These are the accelerator packages
+currently in LAMMPS, either as standard or user packages:
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD ><A HREF = "accelerate_cuda.html">USER-CUDA</A> </TD><TD > for NVIDIA GPUs</TD></TR>
+<TR><TD ><A HREF = "accelerate_gpu.html">GPU</A> </TD><TD > for NVIDIA GPUs as well as OpenCL support</TD></TR>
+<TR><TD ><A HREF = "accelerate_intel.html">USER-INTEL</A> </TD><TD > for Intel CPUs and Intel Xeon Phi</TD></TR>
+<TR><TD ><A HREF = "accelerate_kokkos.html">KOKKOS</A> </TD><TD > for GPUs, Intel Xeon Phi, and OpenMP threading</TD></TR>
+<TR><TD ><A HREF = "accelerate_omp.html">USER-OMP</A> </TD><TD > for OpenMP threading</TD></TR>
+<TR><TD ><A HREF = "accelerate_opt.html">OPT</A> </TD><TD > generic CPU optimizations 
+</TD></TR></TABLE></DIV>
+
+<P>Any accelerated style has the same name as the corresponding standard
 style, except that a suffix is appended.  Otherwise, the syntax for
 the command that uses the style is identical, their functionality is
 the same, and the numerical results it produces should also be the
-same, except for precision and round-off effects.</p>
-<p>For example, all of these styles are accelerated variants of the
-Lennard-Jones <a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut</em></a>:</p>
-<ul class="simple">
-<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/cuda</em></a></li>
-<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/gpu</em></a></li>
-<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/intel</em></a></li>
-<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/kk</em></a></li>
-<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/omp</em></a></li>
-<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/opt</em></a></li>
-</ul>
-<p>To see what accelerate styles are currently available, see
-<a class="reference internal" href="Section_commands.html#cmd-5"><span>Section_commands 5</span></a> of the manual.  The
-doc pages for individual commands (e.g. <a class="reference internal" href="pair_lj.html"><em>pair lj/cut</em></a> or
-<a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>) also list any accelerated variants available
-for that style.</p>
-<p>To use an accelerator package in LAMMPS, and one or more of the styles
+same, except for precision and round-off effects.
+</P>
+<P>For example, all of these styles are accelerated variants of the
+Lennard-Jones <A HREF = "pair_lj.html">pair_style lj/cut</A>:
+</P>
+<UL><LI><A HREF = "pair_lj.html">pair_style lj/cut/cuda</A>
+<LI><A HREF = "pair_lj.html">pair_style lj/cut/gpu</A>
+<LI><A HREF = "pair_lj.html">pair_style lj/cut/intel</A>
+<LI><A HREF = "pair_lj.html">pair_style lj/cut/kk</A>
+<LI><A HREF = "pair_lj.html">pair_style lj/cut/omp</A>
+<LI><A HREF = "pair_lj.html">pair_style lj/cut/opt</A> 
+</UL>
+<P>To see what accelerate styles are currently available, see
+<A HREF = "Section_commands.html#cmd_5">Section_commands 5</A> of the manual.  The
+doc pages for individual commands (e.g. <A HREF = "pair_lj.html">pair lj/cut</A> or
+<A HREF = "fix_nve.html">fix nve</A>) also list any accelerated variants available
+for that style.
+</P>
+<P>To use an accelerator package in LAMMPS, and one or more of the styles
 it provides, follow these general steps.  Details vary from package to
 package and are explained in the individual accelerator doc pages,
-listed above:</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="26%" />
-<col width="74%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>build the accelerator library</td>
-<td>only for USER-CUDA and GPU packages</td>
-</tr>
-<tr class="row-even"><td>install the accelerator package</td>
-<td>make yes-opt, make yes-user-intel, etc</td>
-</tr>
-</tbody>
-</table>
-<div class="line-block">
-<div class="line">install the accelerator package             | make yes-opt, make yes-user-intel, etc                                                                                           |</div>
-</div>
-<blockquote>
-<div>only for USER-INTEL, KOKKOS, USER-OMP packages                                                               |</div></blockquote>
-<table border="1" class="docutils">
-<colgroup>
-<col width="26%" />
-<col width="74%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>re-build LAMMPS</td>
-<td>make machine</td>
-</tr>
-<tr class="row-even"><td>run a LAMMPS simulation</td>
-<td>lmp_machine &lt; in.script</td>
-</tr>
-</tbody>
-</table>
-<div class="line-block">
-<div class="line">run a LAMMPS simulation                     | lmp_machine &lt; in.script                                                                                                          |</div>
-</div>
-<blockquote>
-<div>only for USER-CUDA and KOKKOS packages                    |</div></blockquote>
-<blockquote>
-<div><a class="reference internal" href="package.html"><em>package</em></a> command, &lt;br&gt;
-only if defaults need to be changed |</div></blockquote>
-<blockquote>
-<div><a class="reference internal" href="suffix.html"><em>suffix</em></a> command                                               |</div></blockquote>
-<table border="1" class="docutils">
-<colgroup>
-</colgroup>
-<tbody valign="top">
-</tbody>
-</table>
-<p>The first 4 steps can be done as a single command, using the
-src/Make.py tool.  The Make.py tool is discussed in <a class="reference internal" href="Section_start.html#start-4"><span>Section 2.4</span></a> of the manual, and its use is
+listed above:
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >build the accelerator library </TD><TD >  only for USER-CUDA and GPU packages </TD></TR>
+<TR><TD >install the accelerator package </TD><TD >  make yes-opt, make yes-user-intel, etc </TD></TR>
+<TR><TD >add compile/link flags to Makefile.machine </TD><TD >  in src/MAKE, <br>  only for USER-INTEL, KOKKOS, USER-OMP packages </TD></TR>
+<TR><TD >re-build LAMMPS </TD><TD >  make machine </TD></TR>
+<TR><TD >run a LAMMPS simulation </TD><TD >  lmp_machine < in.script </TD></TR>
+<TR><TD >enable the accelerator package </TD><TD >  via "-c on" and "-k on" <A HREF = "Section_start.html#start_7">command-line switches</A>, <br>  only for USER-CUDA and KOKKOS packages </TD></TR>
+<TR><TD >set any needed options for the package </TD><TD >  via "-pk" <A HREF = "Section_start.html#start_7">command-line switch</A> or  <A HREF = "package.html">package</A> command, <br>  only if defaults need to be changed </TD></TR>
+<TR><TD >use accelerated styles in your input script </TD><TD >  via "-sf" <A HREF = "Section_start.html#start_7">command-line switch</A> or  <A HREF = "suffix.html">suffix</A> command 
+</TD></TR></TABLE></DIV>
+
+<P>The first 4 steps can be done as a single command, using the
+src/Make.py tool.  The Make.py tool is discussed in <A HREF = "Section_start.html#start_4">Section
+2.4</A> of the manual, and its use is
 illustrated in the individual accelerator sections.  Typically these
 steps only need to be done once, to create an executable that uses one
-or more accelerator packages.</p>
-<p>The last 4 steps can all be done from the command-line when LAMMPS is
+or more accelerator packages.
+</P>
+<P>The last 4 steps can all be done from the command-line when LAMMPS is
 launched, without changing your input script, as illustrated in the
 individual accelerator sections.  Or you can add
-<a class="reference internal" href="package.html"><em>package</em></a> and <a class="reference internal" href="suffix.html"><em>suffix</em></a> commands to your input
-script.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">With a few exceptions, you can build a single LAMMPS
+<A HREF = "package.html">package</A> and <A HREF = "suffix.html">suffix</A> commands to your input
+script.
+</P>
+<P>IMPORTANT NOTE: With a few exceptions, you can build a single LAMMPS
 executable with all its accelerator packages installed.  Note that the
 USER-INTEL and KOKKOS packages require you to choose one of their
 options when building.  I.e. CPU or Phi for USER-INTEL.  OpenMP, Cuda,
 or Phi for KOKKOS.  Here are the exceptions; you cannot build a single
-executable with:</p>
-</div>
-<ul class="simple">
-<li>both the USER-INTEL Phi and KOKKOS Phi options</li>
-<li>the USER-INTEL Phi or Kokkos Phi option, and either the USER-CUDA or GPU packages</li>
-</ul>
-<p>See the examples/accelerate/README and make.list files for sample
+executable with:
+</P>
+<UL><LI>both the USER-INTEL Phi and KOKKOS Phi options
+<LI>the USER-INTEL Phi or Kokkos Phi option, and either the USER-CUDA or GPU packages 
+</UL>
+<P>See the examples/accelerate/README and make.list files for sample
 Make.py commands that build LAMMPS with any or all of the accelerator
 packages.  As an example, here is a command that builds with all the
 GPU related packages installed (USER-CUDA, GPU, KOKKOS with Cuda),
 including settings to build the needed auxiliary USER-CUDA and GPU
-libraries for Kepler GPUs:</p>
-<pre class="literal-block">
-Make.py -j 16 -p omp gpu cuda kokkos -cc nvcc wrap=mpi   -cuda mode=double arch=35 -gpu mode=double arch=35  -kokkos cuda arch=35 lib-all file mpi
-</pre>
-<p>The examples/accelerate directory also has input scripts that can be
+libraries for Kepler GPUs:
+</P>
+<PRE>Make.py -j 16 -p omp gpu cuda kokkos -cc nvcc wrap=mpi   -cuda mode=double arch=35 -gpu mode=double arch=35 \  -kokkos cuda arch=35 lib-all file mpi 
+</PRE>
+<P>The examples/accelerate directory also has input scripts that can be
 used with all of the accelerator packages.  See its README file for
-details.</p>
-<p>Likewise, the bench directory has FERMI and KEPLER and PHI
+details.
+</P>
+<P>Likewise, the bench directory has FERMI and KEPLER and PHI
 sub-directories with Make.py commands and input scripts for using all
 the accelerator packages on various machines.  See the README files in
-those dirs.</p>
-<p>As mentioned above, the <a class="reference external" href="http://lammps.sandia.gov/bench.html">Benchmark page</a> of the LAMMPS web site gives
+those dirs.
+</P>
+<P>As mentioned above, the <A HREF = "http://lammps.sandia.gov/bench.html">Benchmark
+page</A> of the LAMMPS web site gives
 performance results for the various accelerator packages for several
 of the standard LAMMPS benchmark problems, as a function of problem
-size and number of compute nodes, on different hardware platforms.</p>
-<p>Here is a brief summary of what the various packages provide.  Details
-are in the individual accelerator sections.</p>
-<ul class="simple">
-<li>Styles with a &#8220;cuda&#8221; or &#8220;gpu&#8221; suffix are part of the USER-CUDA or GPU
+size and number of compute nodes, on different hardware platforms.
+</P>
+<P>Here is a brief summary of what the various packages provide.  Details
+are in the individual accelerator sections.
+</P>
+<UL><LI>Styles with a "cuda" or "gpu" suffix are part of the USER-CUDA or GPU
 packages, and can be run on NVIDIA GPUs.  The speed-up on a GPU
 depends on a variety of factors, discussed in the accelerator
-sections.</li>
-<li>Styles with an &#8220;intel&#8221; suffix are part of the USER-INTEL
+sections. 
+
+<LI>Styles with an "intel" suffix are part of the USER-INTEL
 package. These styles support vectorized single and mixed precision
 calculations, in addition to full double precision.  In extreme cases,
 this can provide speedups over 3.5x on CPUs.  The package also
-supports acceleration in &#8220;offload&#8221; mode to Intel(R) Xeon Phi(TM)
+supports acceleration in "offload" mode to Intel(R) Xeon Phi(TM)
 coprocessors.  This can result in additional speedup over 2x depending
-on the hardware configuration.</li>
-<li>Styles with a &#8220;kk&#8221; suffix are part of the KOKKOS package, and can be
+on the hardware configuration. 
+
+<LI>Styles with a "kk" suffix are part of the KOKKOS package, and can be
 run using OpenMP on multicore CPUs, on an NVIDIA GPU, or on an Intel
-Xeon Phi in &#8220;native&#8221; mode.  The speed-up depends on a variety of
-factors, as discussed on the KOKKOS accelerator page.</li>
-<li>Styles with an &#8220;omp&#8221; suffix are part of the USER-OMP package and allow
+Xeon Phi in "native" mode.  The speed-up depends on a variety of
+factors, as discussed on the KOKKOS accelerator page. 
+
+<LI>Styles with an "omp" suffix are part of the USER-OMP package and allow
 a pair-style to be run in multi-threaded mode using OpenMP.  This can
 be useful on nodes with high-core counts when using less MPI processes
 than cores is advantageous, e.g. when running with PPPM so that FFTs
 are run on fewer MPI processors or when the many MPI tasks would
-overload the available bandwidth for communication.</li>
-<li>Styles with an &#8220;opt&#8221; suffix are part of the OPT package and typically
+overload the available bandwidth for communication. 
+
+<LI>Styles with an "opt" suffix are part of the OPT package and typically
 speed-up the pairwise calculations of your simulation by 5-25% on a
-CPU.</li>
-</ul>
-<p>The individual accelerator package doc pages explain:</p>
-<ul class="simple">
-<li>what hardware and software the accelerated package requires</li>
-<li>how to build LAMMPS with the accelerated package</li>
-<li>how to run with the accelerated package either via command-line switches or modifying the input script</li>
-<li>speed-ups to expect</li>
-<li>guidelines for best performance</li>
-<li>restrictions</li>
-</ul>
-<hr class="docutils" />
-</div>
-<div class="section" id="comparison-of-various-accelerator-packages">
-<span id="acc-4"></span><h2>5.4. Comparison of various accelerator packages<a class="headerlink" href="#comparison-of-various-accelerator-packages" title="Permalink to this headline">¶</a></h2>
-<div class="admonition note">
-<p class="first admonition-title">Note</p>
-<p class="last">this section still needs to be re-worked with additional KOKKOS
-and USER-INTEL information.</p>
-</div>
-<p>The next section compares and contrasts the various accelerator
+CPU. 
+</UL>
+<P>The individual accelerator package doc pages explain:
+</P>
+<UL><LI>what hardware and software the accelerated package requires
+<LI>how to build LAMMPS with the accelerated package
+<LI>how to run with the accelerated package either via command-line switches or modifying the input script
+<LI>speed-ups to expect
+<LI>guidelines for best performance
+<LI>restrictions 
+</UL>
+<HR>
+
+<H4><A NAME = "acc_4"></A>5.4 Comparison of various accelerator packages 
+</H4>
+<P>NOTE: this section still needs to be re-worked with additional KOKKOS
+and USER-INTEL information.
+</P>
+<P>The next section compares and contrasts the various accelerator
 options, since there are multiple ways to perform OpenMP threading,
-run on GPUs, and run on Intel Xeon Phi coprocessors.</p>
-<p>All 3 of these packages accelerate a LAMMPS calculation using NVIDIA
-hardware, but they do it in different ways.</p>
-<p>As a consequence, for a particular simulation on specific hardware,
+run on GPUs, and run on Intel Xeon Phi coprocessors.
+</P>
+<P>All 3 of these packages accelerate a LAMMPS calculation using NVIDIA
+hardware, but they do it in different ways.
+</P>
+<P>As a consequence, for a particular simulation on specific hardware,
 one package may be faster than the other.  We give guidelines below,
 but the best way to determine which package is faster for your input
 script is to try both of them on your machine.  See the benchmarking
-section below for examples where this has been done.</p>
-<p><strong>Guidelines for using each package optimally:</strong></p>
-<ul class="simple">
-<li>The GPU package allows you to assign multiple CPUs (cores) to a single
-GPU (a common configuration for &#8220;hybrid&#8221; nodes that contain multicore
+section below for examples where this has been done.
+</P>
+<P><B>Guidelines for using each package optimally:</B>
+</P>
+<UL><LI>The GPU package allows you to assign multiple CPUs (cores) to a single
+GPU (a common configuration for "hybrid" nodes that contain multicore
 CPU(s) and GPU(s)) and works effectively in this mode.  The USER-CUDA
-package does not allow this; you can only use one CPU per GPU.</li>
-<li>The GPU package moves per-atom data (coordinates, forces)
+package does not allow this; you can only use one CPU per GPU. 
+
+<LI>The GPU package moves per-atom data (coordinates, forces)
 back-and-forth between the CPU and GPU every timestep.  The USER-CUDA
 package only does this on timesteps when a CPU calculation is required
 (e.g. to invoke a fix or compute that is non-GPU-ized).  Hence, if you
@@ -489,129 +338,64 @@ can formulate your input script to only use GPU-ized fixes and
 computes, and avoid doing I/O too often (thermo output, dump file
 snapshots, restart files), then the data transfer cost of the
 USER-CUDA package can be very low, causing it to run faster than the
-GPU package.</li>
-<li>The GPU package is often faster than the USER-CUDA package, if the
-number of atoms per GPU is &#8220;small&#8221;.  The crossover point, in terms of
+GPU package. 
+
+<LI>The GPU package is often faster than the USER-CUDA package, if the
+number of atoms per GPU is "small".  The crossover point, in terms of
 atoms/GPU at which the USER-CUDA package becomes faster depends
 strongly on the pair style.  For example, for a simple Lennard Jones
 system the crossover (in single precision) is often about 50K-100K
 atoms per GPU.  When performing double precision calculations the
-crossover point can be significantly smaller.</li>
-<li>Both packages compute bonded interactions (bonds, angles, etc) on the
+crossover point can be significantly smaller. 
+
+<LI>Both packages compute bonded interactions (bonds, angles, etc) on the
 CPU.  This means a model with bonds will force the USER-CUDA package
 to transfer per-atom data back-and-forth between the CPU and GPU every
 timestep.  If the GPU package is running with several MPI processes
 assigned to one GPU, the cost of computing the bonded interactions is
-spread across more CPUs and hence the GPU package can run faster.</li>
-<li>When using the GPU package with multiple CPUs assigned to one GPU, its
+spread across more CPUs and hence the GPU package can run faster. 
+
+<LI>When using the GPU package with multiple CPUs assigned to one GPU, its
 performance depends to some extent on high bandwidth between the CPUs
 and the GPU.  Hence its performance is affected if full 16 PCIe lanes
 are not available for each GPU.  In HPC environments this can be the
 case if S2050/70 servers are used, where two devices generally share
 one PCIe 2.0 16x slot.  Also many multi-GPU mainboards do not provide
-full 16 lanes to each of the PCIe 2.0 16x slots.</li>
-</ul>
-<p><strong>Differences between the two packages:</strong></p>
-<ul class="simple">
-<li>The GPU package accelerates only pair force, neighbor list, and PPPM
+full 16 lanes to each of the PCIe 2.0 16x slots. 
+</UL>
+<P><B>Differences between the two packages:</B>
+</P>
+<UL><LI>The GPU package accelerates only pair force, neighbor list, and PPPM
 calculations.  The USER-CUDA package currently supports a wider range
 of pair styles and can also accelerate many fix styles and some
-compute styles, as well as neighbor list and PPPM calculations.</li>
-<li>The USER-CUDA package does not support acceleration for minimization.</li>
-<li>The USER-CUDA package does not support hybrid pair styles.</li>
-<li>The USER-CUDA package can order atoms in the neighbor list differently
-from run to run resulting in a different order for force accumulation.</li>
-<li>The USER-CUDA package has a limit on the number of atom types that can be
-used in a simulation.</li>
-<li>The GPU package requires neighbor lists to be built on the CPU when using
-exclusion lists or a triclinic simulation box.</li>
-<li>The GPU package uses more GPU memory than the USER-CUDA package.  This
+compute styles, as well as neighbor list and PPPM calculations. 
+
+<LI>The USER-CUDA package does not support acceleration for minimization. 
+
+<LI>The USER-CUDA package does not support hybrid pair styles. 
+
+<LI>The USER-CUDA package can order atoms in the neighbor list differently
+from run to run resulting in a different order for force accumulation. 
+
+<LI>The USER-CUDA package has a limit on the number of atom types that can be
+used in a simulation. 
+
+<LI>The GPU package requires neighbor lists to be built on the CPU when using
+exclusion lists or a triclinic simulation box. 
+
+<LI>The GPU package uses more GPU memory than the USER-CUDA package.  This
 is generally not a problem since typical runs are computation-limited
-rather than memory-limited.</li>
-</ul>
-<div class="section" id="examples">
-<h3>5.4.1. Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h3>
-<p>The LAMMPS distribution has two directories with sample input scripts
-for the GPU and USER-CUDA packages.</p>
-<ul class="simple">
-<li>lammps/examples/gpu = GPU package files</li>
-<li>lammps/examples/USER/cuda = USER-CUDA package files</li>
-</ul>
-<p>These contain input scripts for identical systems, so they can be used
-to benchmark the performance of both packages on your system.</p>
-</div>
-</div>
-</div>
-
-
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-          SphinxRtdTheme.StickyNav.enable();
-      });
-  </script>
-   
-
-</body>
-</html>
\ No newline at end of file
+rather than memory-limited. 
+</UL>
+<P><B>Examples:</B>
+</P>
+<P>The LAMMPS distribution has two directories with sample input scripts
+for the GPU and USER-CUDA packages.
+</P>
+<UL><LI>lammps/examples/gpu = GPU package files
+<LI>lammps/examples/USER/cuda = USER-CUDA package files 
+</UL>
+<P>These contain input scripts for identical systems, so they can be used
+to benchmark the performance of both packages on your system.
+</P>
+</HTML>
diff --git a/doc/Section_commands.html b/doc/Section_commands.html
index 8f01a56e5f..ea033b22d8 100644
--- a/doc/Section_commands.html
+++ b/doc/Section_commands.html
@@ -1,1477 +1,661 @@
+<HTML>
+<CENTER><A HREF = "Section_start.html">Previous Section</A> - <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> - <A HREF = "Section_packages.html">Next Section</A> 
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-            
-  <div class="section" id="commands">
-<h1>3. Commands<a class="headerlink" href="#commands" title="Permalink to this headline">¶</a></h1>
-<p>This section describes how a LAMMPS input script is formatted and the
-input script commands used to define a LAMMPS simulation.</p>
-<div class="line-block">
-<div class="line">3.1 <a class="reference internal" href="#cmd-1"><span>LAMMPS input script</span></a></div>
-<div class="line">3.2 <a class="reference internal" href="#cmd-2"><span>Parsing rules</span></a></div>
-<div class="line">3.3 <a class="reference internal" href="#cmd-3"><span>Input script structure</span></a></div>
-<div class="line">3.4 <a class="reference internal" href="#cmd-4"><span>Commands listed by category</span></a></div>
-<div class="line">3.5 <a class="reference internal" href="#cmd-5"><span>Commands listed alphabetically</span></a></div>
-<div class="line"><br /></div>
-</div>
-<div class="section" id="lammps-input-script">
-<span id="cmd-1"></span><h2>3.1. LAMMPS input script<a class="headerlink" href="#lammps-input-script" title="Permalink to this headline">¶</a></h2>
-<p>LAMMPS executes by reading commands from a input script (text file),
+
+
+<HR>
+
+<H3>3. Commands 
+</H3>
+<P>This section describes how a LAMMPS input script is formatted and the
+input script commands used to define a LAMMPS simulation.
+</P>
+3.1 <A HREF = "#cmd_1">LAMMPS input script</A><BR>
+3.2 <A HREF = "#cmd_2">Parsing rules</A><BR>
+3.3 <A HREF = "#cmd_3">Input script structure</A><BR>
+3.4 <A HREF = "#cmd_4">Commands listed by category</A><BR>
+3.5 <A HREF = "#cmd_5">Commands listed alphabetically</A> <BR>
+
+<HR>
+
+<HR>
+
+<A NAME = "cmd_1"></A><H4>3.1 LAMMPS input script 
+</H4>
+<P>LAMMPS executes by reading commands from a input script (text file),
 one line at a time.  When the input script ends, LAMMPS exits.  Each
 command causes LAMMPS to take some action.  It may set an internal
 variable, read in a file, or run a simulation.  Most commands have
 default settings, which means you only need to use the command if you
-wish to change the default.</p>
-<p>In many cases, the ordering of commands in an input script is not
-important.  However the following rules apply:</p>
-<p>(1) LAMMPS does not read your entire input script and then perform a
+wish to change the default.
+</P>
+<P>In many cases, the ordering of commands in an input script is not
+important.  However the following rules apply:
+</P>
+<P>(1) LAMMPS does not read your entire input script and then perform a
 simulation with all the settings.  Rather, the input script is read
 one line at a time and each command takes effect when it is read.
-Thus this sequence of commands:</p>
-<div class="highlight-python"><div class="highlight"><pre>timestep 0.5
-run      100
-run      100
-</pre></div>
-</div>
-<p>does something different than this sequence:</p>
-<div class="highlight-python"><div class="highlight"><pre>run      100
-timestep 0.5
-run      100
-</pre></div>
-</div>
-<p>In the first case, the specified timestep (0.5 fmsec) is used for two
+Thus this sequence of commands:
+</P>
+<PRE>timestep 0.5 
+run      100 
+run      100 
+</PRE>
+<P>does something different than this sequence:
+</P>
+<PRE>run      100 
+timestep 0.5 
+run      100 
+</PRE>
+<P>In the first case, the specified timestep (0.5 fmsec) is used for two
 simulations of 100 timesteps each.  In the 2nd case, the default
 timestep (1.0 fmsec) is used for the 1st 100 step simulation and a 0.5
-fmsec timestep is used for the 2nd one.</p>
-<p>(2) Some commands are only valid when they follow other commands.  For
+fmsec timestep is used for the 2nd one.
+</P>
+<P>(2) Some commands are only valid when they follow other commands.  For
 example you cannot set the temperature of a group of atoms until atoms
 have been defined and a group command is used to define which atoms
-belong to the group.</p>
-<p>(3) Sometimes command B will use values that can be set by command A.
+belong to the group.
+</P>
+<P>(3) Sometimes command B will use values that can be set by command A.
 This means command A must precede command B in the input script if it
 is to have the desired effect.  For example, the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command initializes the system by setting
+<A HREF = "read_data.html">read_data</A> command initializes the system by setting
 up the simulation box and assigning atoms to processors.  If default
-values are not desired, the <a class="reference internal" href="processors.html"><em>processors</em></a> and
-<a class="reference internal" href="boundary.html"><em>boundary</em></a> commands need to be used before read_data to
-tell LAMMPS how to map processors to the simulation box.</p>
-<p>Many input script errors are detected by LAMMPS and an ERROR or
-WARNING message is printed.  <a class="reference internal" href="Section_errors.html"><em>This section</em></a> gives
+values are not desired, the <A HREF = "processors.html">processors</A> and
+<A HREF = "boundary.html">boundary</A> commands need to be used before read_data to
+tell LAMMPS how to map processors to the simulation box.
+</P>
+<P>Many input script errors are detected by LAMMPS and an ERROR or
+WARNING message is printed.  <A HREF = "Section_errors.html">This section</A> gives
 more information on what errors mean.  The documentation for each
-command lists restrictions on how the command can be used.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="parsing-rules">
-<span id="cmd-2"></span><h2>3.2. Parsing rules<a class="headerlink" href="#parsing-rules" title="Permalink to this headline">¶</a></h2>
-<p>Each non-blank line in the input script is treated as a command.
+command lists restrictions on how the command can be used.
+</P>
+<HR>
+
+<A NAME = "cmd_2"></A><H4>3.2 Parsing rules 
+</H4>
+<P>Each non-blank line in the input script is treated as a command.
 LAMMPS commands are case sensitive.  Command names are lower-case, as
 are specified command arguments.  Upper case letters may be used in
-file names or user-chosen ID strings.</p>
-<p>Here is how each line in the input script is parsed by LAMMPS:</p>
-<p>(1) If the last printable character on the line is a &#8220;&amp;&#8221; character,
+file names or user-chosen ID strings.
+</P>
+<P>Here is how each line in the input script is parsed by LAMMPS:
+</P>
+<P>(1) If the last printable character on the line is a "&" character,
 the command is assumed to continue on the next line.  The next line is
-concatenated to the previous line by removing the &#8220;&amp;&#8221; character and
+concatenated to the previous line by removing the "&" character and
 line break.  This allows long commands to be continued across two or
 more lines.  See the discussion of triple quotes in (6) for how to
-continue a command across multiple line without using &#8220;&amp;&#8221; characters.</p>
-<p>(2) All characters from the first &#8220;#&#8221; character onward are treated as
+continue a command across multiple line without using "&" characters.
+</P>
+<P>(2) All characters from the first "#" character onward are treated as
 comment and discarded.  See an exception in (6).  Note that a
-comment after a trailing &#8220;&amp;&#8221; character will prevent the command from
+comment after a trailing "&" character will prevent the command from
 continuing on the next line.  Also note that for multi-line commands a
-single leading &#8220;#&#8221; will comment out the entire command.</p>
-<p>(3) The line is searched repeatedly for $ characters, which indicate
+single leading "#" will comment out the entire command.
+</P>
+<P>(3) The line is searched repeatedly for $ characters, which indicate
 variables that are replaced with a text string.  See an exception in
-(6).</p>
-<p>If the $ is followed by curly brackets, then the variable name is the
+(6).  
+</P>
+<P>If the $ is followed by curly brackets, then the variable name is the
 text inside the curly brackets.  If no curly brackets follow the $,
 then the variable name is the single character immediately following
-the $.  Thus ${myTemp} and $x refer to variable names &#8220;myTemp&#8221; and
-&#8220;x&#8221;.</p>
-<p>How the variable is converted to a text string depends on what style
-of variable it is; see the <a class="reference external" href="variable">variable</a> doc page for details.
+the $.  Thus ${myTemp} and $x refer to variable names "myTemp" and
+"x".
+</P>
+<P>How the variable is converted to a text string depends on what style
+of variable it is; see the <A HREF = "variable">variable</A> doc page for details.
 It can be a variable that stores multiple text strings, and return one
-of them.  The returned text string can be multiple &#8220;words&#8221; (space
+of them.  The returned text string can be multiple "words" (space
 separated) which will then be interpreted as multiple arguments in the
 input command.  The variable can also store a numeric formula which
-will be evaluated and its numeric result returned as a string.</p>
-<p>As a special case, if the $ is followed by parenthesis, then the text
-inside the parenthesis is treated as an &#8220;immediate&#8221; variable and
-evaluated as an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a>.  This is a way
+will be evaluated and its numeric result returned as a string.
+</P>
+<P>As a special case, if the $ is followed by parenthesis, then the text
+inside the parenthesis is treated as an "immediate" variable and
+evaluated as an <A HREF = "variable.html">equal-style variable</A>.  This is a way
 to use numeric formulas in an input script without having to assign
-them to variable names.  For example, these 3 input script lines:</p>
-<div class="highlight-python"><div class="highlight"><pre>variable X equal (xlo+xhi)/2+sqrt(v_area)
+them to variable names.  For example, these 3 input script lines:
+</P>
+<PRE>variable X equal (xlo+xhi)/2+sqrt(v_area)
 region 1 block $X 2 INF INF EDGE EDGE
-variable X delete
-</pre></div>
-</div>
-<p>can be replaced by</p>
-<div class="highlight-python"><div class="highlight"><pre>region 1 block $((xlo+xhi)/2+sqrt(v_area)) 2 INF INF EDGE EDGE
-</pre></div>
-</div>
-<p>so that you do not have to define (or discard) a temporary variable X.</p>
-<p>Note that neither the curly-bracket or immediate form of variables can
+variable X delete 
+</PRE>
+<P>can be replaced by 
+</P>
+<PRE>region 1 block $((xlo+xhi)/2+sqrt(v_area)) 2 INF INF EDGE EDGE 
+</PRE>
+<P>so that you do not have to define (or discard) a temporary variable X.
+</P>
+<P>Note that neither the curly-bracket or immediate form of variables can
 contain nested $ characters for other variables to substitute for.
-Thus you cannot do this:</p>
-<div class="highlight-python"><div class="highlight"><pre>variable        a equal 2
+Thus you cannot do this:
+</P>
+<PRE>variable        a equal 2
 variable        b2 equal 4
-print           &quot;B2 = ${b$a}&quot;
-</pre></div>
-</div>
-<p>Nor can you specify this $($x-1.0) for an immediate variable, but
+print           "B2 = ${b$a}" 
+</PRE>
+<P>Nor can you specify this $($x-1.0) for an immediate variable, but
 you could use $(v_x-1.0), since the latter is valid syntax for an
-<a class="reference internal" href="variable.html"><em>equal-style variable</em></a>.</p>
-<p>See the <a class="reference internal" href="variable.html"><em>variable</em></a> command for more details of how
+<A HREF = "variable.html">equal-style variable</A>.
+</P>
+<P>See the <A HREF = "variable.html">variable</A> command for more details of how
 strings are assigned to variables and evaluated, and how they can be
-used in input script commands.</p>
-<p>(4) The line is broken into &#8220;words&#8221; separated by whitespace (tabs,
+used in input script commands.
+</P>
+<P>(4) The line is broken into "words" separated by whitespace (tabs,
 spaces).  Note that words can thus contain letters, digits,
-underscores, or punctuation characters.</p>
-<p>(5) The first word is the command name.  All successive words in the
-line are arguments.</p>
-<p>(6) If you want text with spaces to be treated as a single argument,
+underscores, or punctuation characters.
+</P>
+<P>(5) The first word is the command name.  All successive words in the
+line are arguments.
+</P>
+<P>(6) If you want text with spaces to be treated as a single argument,
 it can be enclosed in either single or double or triple quotes.  A
 long single argument enclosed in single or double quotes can span
-multiple lines if the &#8220;&amp;&#8221; character is used, as described above.  When
-the lines are concatenated together (and the &#8220;&amp;&#8221; characters and line
+multiple lines if the "&" character is used, as described above.  When
+the lines are concatenated together (and the "&" characters and line
 breaks removed), the text will become a single line.  If you want
 multiple lines of an argument to retain their line breaks, the text
-can be enclosed in triple quotes, in which case &#8220;&amp;&#8221; characters are not
-needed.  For example:</p>
-<div class="highlight-python"><div class="highlight"><pre>print &quot;Volume = $v&quot;
-print &#39;Volume = $v&#39;
-if &quot;$*steps* &gt; 1000&quot; then quit
-variable a string &quot;red green blue &amp;
-                   purple orange cyan&quot;
-print &quot;&quot;&quot;
+can be enclosed in triple quotes, in which case "&" characters are not
+needed.  For example:
+</P>
+<PRE>print "Volume = $v"
+print 'Volume = $v'
+if "$<I>steps</I> > 1000" then quit
+variable a string "red green blue &
+                   purple orange cyan"
+print """
 System volume = $v
 System temperature = $t
-&quot;&quot;&quot;
-</pre></div>
-</div>
-<p>In each case, the single, double, or triple quotes are removed when
-the single argument they enclose is stored internally.</p>
-<p>See the <a class="reference internal" href="dump_modify.html"><em>dump modify format</em></a>, <a class="reference internal" href="print.html"><em>print</em></a>,
-<a class="reference internal" href="if.html"><em>if</em></a>, and <a class="reference internal" href="python.html"><em>python</em></a> commands for examples.</p>
-<p>A &#8220;#&#8221; or &#8220;$&#8221; character that is between quotes will not be treated as a
-comment indicator in (2) or substituted for as a variable in (3).</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If the argument is itself a command that requires a
-quoted argument (e.g. using a <a class="reference internal" href="print.html"><em>print</em></a> command as part of an
-<a class="reference internal" href="if.html"><em>if</em></a> or <a class="reference internal" href="run.html"><em>run every</em></a> command), then single, double, or
+""" 
+</PRE>
+<P>In each case, the single, double, or triple quotes are removed when
+the single argument they enclose is stored internally.
+</P>
+<P>See the <A HREF = "dump_modify.html">dump modify format</A>, <A HREF = "print.html">print</A>,
+<A HREF = "if.html">if</A>, and <A HREF = "python.html">python</A> commands for examples.
+</P>
+<P>A "#" or "$" character that is between quotes will not be treated as a
+comment indicator in (2) or substituted for as a variable in (3).
+</P>
+<P>IMPORTANT NOTE: If the argument is itself a command that requires a
+quoted argument (e.g. using a <A HREF = "print.html">print</A> command as part of an
+<A HREF = "if.html">if</A> or <A HREF = "run.html">run every</A> command), then single, double, or
 triple quotes can be nested in the usual manner.  See the doc pages
 for those commands for examples.  Only one of level of nesting is
-allowed, but that should be sufficient for most use cases.</p>
-</div>
-<hr class="docutils" />
-</div>
-<div class="section" id="input-script-structure">
-<span id="cmd-3"></span><h2>3.3. Input script structure<a class="headerlink" href="#input-script-structure" title="Permalink to this headline">¶</a></h2>
-<p>This section describes the structure of a typical LAMMPS input script.
-The &#8220;examples&#8221; directory in the LAMMPS distribution contains many
+allowed, but that should be sufficient for most use cases.
+</P>
+<HR>
+
+<H4><A NAME = "cmd_3"></A>3.3 Input script structure 
+</H4>
+<P>This section describes the structure of a typical LAMMPS input script.
+The "examples" directory in the LAMMPS distribution contains many
 sample input scripts; the corresponding problems are discussed in
-<a class="reference internal" href="Section_example.html"><em>Section_example</em></a>, and animated on the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a>.</p>
-<p>A LAMMPS input script typically has 4 parts:</p>
-<ol class="arabic simple">
-<li>Initialization</li>
-<li>Atom definition</li>
-<li>Settings</li>
-<li>Run a simulation</li>
-</ol>
-<p>The last 2 parts can be repeated as many times as desired.  I.e. run a
+<A HREF = "Section_example.html">Section_example</A>, and animated on the <A HREF = "http://lammps.sandia.gov">LAMMPS
+WWW Site</A>.
+</P>
+<P>A LAMMPS input script typically has 4 parts:
+</P>
+<OL><LI>Initialization
+<LI>Atom definition
+<LI>Settings
+<LI>Run a simulation 
+</OL>
+<P>The last 2 parts can be repeated as many times as desired.  I.e. run a
 simulation, change some settings, run some more, etc.  Each of the 4
 parts is now described in more detail.  Remember that almost all the
-commands need only be used if a non-default value is desired.</p>
-<ol class="arabic simple">
-<li>Initialization</li>
-</ol>
-<p>Set parameters that need to be defined before atoms are created or
-read-in from a file.</p>
-<p>The relevant commands are <a class="reference internal" href="units.html"><em>units</em></a>,
-<a class="reference internal" href="dimension.html"><em>dimension</em></a>, <a class="reference internal" href="newton.html"><em>newton</em></a>,
-<a class="reference internal" href="processors.html"><em>processors</em></a>, <a class="reference internal" href="boundary.html"><em>boundary</em></a>,
-<a class="reference internal" href="atom_style.html"><em>atom_style</em></a>, <a class="reference internal" href="atom_modify.html"><em>atom_modify</em></a>.</p>
-<p>If force-field parameters appear in the files that will be read, these
+commands need only be used if a non-default value is desired.
+</P>
+<P>(1) Initialization
+</P>
+<P>Set parameters that need to be defined before atoms are created or
+read-in from a file.
+</P>
+<P>The relevant commands are <A HREF = "units.html">units</A>,
+<A HREF = "dimension.html">dimension</A>, <A HREF = "newton.html">newton</A>,
+<A HREF = "processors.html">processors</A>, <A HREF = "boundary.html">boundary</A>,
+<A HREF = "atom_style.html">atom_style</A>, <A HREF = "atom_modify.html">atom_modify</A>.
+</P>
+<P>If force-field parameters appear in the files that will be read, these
 commands tell LAMMPS what kinds of force fields are being used:
-<a class="reference internal" href="pair_style.html"><em>pair_style</em></a>, <a class="reference internal" href="bond_style.html"><em>bond_style</em></a>,
-<a class="reference internal" href="angle_style.html"><em>angle_style</em></a>, <a class="reference internal" href="dihedral_style.html"><em>dihedral_style</em></a>,
-<a class="reference internal" href="improper_style.html"><em>improper_style</em></a>.</p>
-<ol class="arabic simple" start="2">
-<li>Atom definition</li>
-</ol>
-<p>There are 3 ways to define atoms in LAMMPS.  Read them in from a data
-or restart file via the <a class="reference internal" href="read_data.html"><em>read_data</em></a> or
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands.  These files can contain
+<A HREF = "pair_style.html">pair_style</A>, <A HREF = "bond_style.html">bond_style</A>,
+<A HREF = "angle_style.html">angle_style</A>, <A HREF = "dihedral_style.html">dihedral_style</A>,
+<A HREF = "improper_style.html">improper_style</A>.
+</P>
+<P>(2) Atom definition
+</P>
+<P>There are 3 ways to define atoms in LAMMPS.  Read them in from a data
+or restart file via the <A HREF = "read_data.html">read_data</A> or
+<A HREF = "read_restart.html">read_restart</A> commands.  These files can contain
 molecular topology information.  Or create atoms on a lattice (with no
-molecular topology), using these commands: <a class="reference internal" href="lattice.html"><em>lattice</em></a>,
-<a class="reference internal" href="region.html"><em>region</em></a>, <a class="reference internal" href="create_box.html"><em>create_box</em></a>,
-<a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>.  The entire set of atoms can be
+molecular topology), using these commands: <A HREF = "lattice.html">lattice</A>,
+<A HREF = "region.html">region</A>, <A HREF = "create_box.html">create_box</A>,
+<A HREF = "create_atoms.html">create_atoms</A>.  The entire set of atoms can be
 duplicated to make a larger simulation using the
-<a class="reference internal" href="replicate.html"><em>replicate</em></a> command.</p>
-<ol class="arabic simple" start="3">
-<li>Settings</li>
-</ol>
-<p>Once atoms and molecular topology are defined, a variety of settings
+<A HREF = "replicate.html">replicate</A> command.
+</P>
+<P>(3) Settings
+</P>
+<P>Once atoms and molecular topology are defined, a variety of settings
 can be specified: force field coefficients, simulation parameters,
-output options, etc.</p>
-<p>Force field coefficients are set by these commands (they can also be
-set in the read-in files): <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>,
-<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>,
-<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>,
-<a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a>,
-<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a>, <a class="reference internal" href="dielectric.html"><em>dielectric</em></a>,
-<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a>.</p>
-<p>Various simulation parameters are set by these commands:
-<a class="reference internal" href="neighbor.html"><em>neighbor</em></a>, <a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a>,
-<a class="reference internal" href="group.html"><em>group</em></a>, <a class="reference internal" href="timestep.html"><em>timestep</em></a>,
-<a class="reference internal" href="reset_timestep.html"><em>reset_timestep</em></a>, <a class="reference internal" href="run_style.html"><em>run_style</em></a>,
-<a class="reference internal" href="min_style.html"><em>min_style</em></a>, <a class="reference internal" href="min_modify.html"><em>min_modify</em></a>.</p>
-<p>Fixes impose a variety of boundary conditions, time integration, and
-diagnostic options.  The <a class="reference internal" href="fix.html"><em>fix</em></a> command comes in many flavors.</p>
-<p>Various computations can be specified for execution during a
-simulation using the <a class="reference internal" href="compute.html"><em>compute</em></a>,
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a>, and <a class="reference internal" href="variable.html"><em>variable</em></a>
-commands.</p>
-<p>Output options are set by the <a class="reference internal" href="thermo.html"><em>thermo</em></a>, <a class="reference internal" href="dump.html"><em>dump</em></a>,
-and <a class="reference internal" href="restart.html"><em>restart</em></a> commands.</p>
-<ol class="arabic simple" start="4">
-<li>Run a simulation</li>
-</ol>
-<p>A molecular dynamics simulation is run using the <a class="reference internal" href="run.html"><em>run</em></a>
+output options, etc.
+</P>
+<P>Force field coefficients are set by these commands (they can also be
+set in the read-in files): <A HREF = "pair_coeff.html">pair_coeff</A>,
+<A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "angle_coeff.html">angle_coeff</A>,
+<A HREF = "dihedral_coeff.html">dihedral_coeff</A>,
+<A HREF = "improper_coeff.html">improper_coeff</A>,
+<A HREF = "kspace_style.html">kspace_style</A>, <A HREF = "dielectric.html">dielectric</A>,
+<A HREF = "special_bonds.html">special_bonds</A>.
+</P>
+<P>Various simulation parameters are set by these commands:
+<A HREF = "neighbor.html">neighbor</A>, <A HREF = "neigh_modify.html">neigh_modify</A>,
+<A HREF = "group.html">group</A>, <A HREF = "timestep.html">timestep</A>,
+<A HREF = "reset_timestep.html">reset_timestep</A>, <A HREF = "run_style.html">run_style</A>,
+<A HREF = "min_style.html">min_style</A>, <A HREF = "min_modify.html">min_modify</A>.
+</P>
+<P>Fixes impose a variety of boundary conditions, time integration, and
+diagnostic options.  The <A HREF = "fix.html">fix</A> command comes in many flavors.
+</P>
+<P>Various computations can be specified for execution during a
+simulation using the <A HREF = "compute.html">compute</A>,
+<A HREF = "compute_modify.html">compute_modify</A>, and <A HREF = "variable.html">variable</A>
+commands.
+</P>
+<P>Output options are set by the <A HREF = "thermo.html">thermo</A>, <A HREF = "dump.html">dump</A>,
+and <A HREF = "restart.html">restart</A> commands.
+</P>
+<P>(4) Run a simulation
+</P>
+<P>A molecular dynamics simulation is run using the <A HREF = "run.html">run</A>
 command.  Energy minimization (molecular statics) is performed using
-the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.  A parallel tempering
+the <A HREF = "minimize.html">minimize</A> command.  A parallel tempering
 (replica-exchange) simulation can be run using the
-<a class="reference internal" href="temper.html"><em>temper</em></a> command.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="commands-listed-by-category">
-<span id="cmd-4"></span><h2>3.4. Commands listed by category<a class="headerlink" href="#commands-listed-by-category" title="Permalink to this headline">¶</a></h2>
-<p>This section lists all LAMMPS commands, grouped by category.  The
-<a class="reference internal" href="#cmd-5"><span>next section</span></a> lists the same commands alphabetically.  Note
+<A HREF = "temper.html">temper</A> command.
+</P>
+<HR>
+
+<A NAME = "cmd_4"></A><H4>3.4 Commands listed by category 
+</H4>
+<P>This section lists all LAMMPS commands, grouped by category.  The
+<A HREF = "#cmd_5">next section</A> lists the same commands alphabetically.  Note
 that some style options for some commands are part of specific LAMMPS
 packages, which means they cannot be used unless the package was
 included when LAMMPS was built.  Not all packages are included in a
 default LAMMPS build.  These dependencies are listed as Restrictions
-in the command&#8217;s documentation.</p>
-<p>Initialization:</p>
-<p><a class="reference internal" href="atom_modify.html"><em>atom_modify</em></a>, <a class="reference internal" href="atom_style.html"><em>atom_style</em></a>,
-<a class="reference internal" href="boundary.html"><em>boundary</em></a>, <a class="reference internal" href="dimension.html"><em>dimension</em></a>,
-<a class="reference internal" href="newton.html"><em>newton</em></a>, <a class="reference internal" href="processors.html"><em>processors</em></a>, <a class="reference internal" href="units.html"><em>units</em></a></p>
-<p>Atom definition:</p>
-<p><a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>, <a class="reference internal" href="create_box.html"><em>create_box</em></a>,
-<a class="reference internal" href="lattice.html"><em>lattice</em></a>, <a class="reference internal" href="read_data.html"><em>read_data</em></a>,
-<a class="reference internal" href="read_dump.html"><em>read_dump</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>,
-<a class="reference internal" href="region.html"><em>region</em></a>, <a class="reference internal" href="replicate.html"><em>replicate</em></a></p>
-<p>Force fields:</p>
-<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>, <a class="reference internal" href="angle_style.html"><em>angle_style</em></a>,
-<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="bond_style.html"><em>bond_style</em></a>,
-<a class="reference internal" href="dielectric.html"><em>dielectric</em></a>, <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>,
-<a class="reference internal" href="dihedral_style.html"><em>dihedral_style</em></a>,
-<a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a>,
-<a class="reference internal" href="improper_style.html"><em>improper_style</em></a>,
-<a class="reference internal" href="kspace_modify.html"><em>kspace_modify</em></a>, <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a>,
-<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>,
-<a class="reference internal" href="pair_style.html"><em>pair_style</em></a>, <a class="reference internal" href="pair_write.html"><em>pair_write</em></a>,
-<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a></p>
-<p>Settings:</p>
-<p><a class="reference internal" href="comm_style.html"><em>comm_style</em></a>, <a class="reference internal" href="group.html"><em>group</em></a>, <a class="reference internal" href="mass.html"><em>mass</em></a>,
-<a class="reference internal" href="min_modify.html"><em>min_modify</em></a>, <a class="reference internal" href="min_style.html"><em>min_style</em></a>,
-<a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a>, <a class="reference internal" href="neighbor.html"><em>neighbor</em></a>,
-<a class="reference internal" href="reset_timestep.html"><em>reset_timestep</em></a>, <a class="reference internal" href="run_style.html"><em>run_style</em></a>,
-<a class="reference internal" href="set.html"><em>set</em></a>, <a class="reference internal" href="timestep.html"><em>timestep</em></a>, <a class="reference internal" href="velocity.html"><em>velocity</em></a></p>
-<p>Fixes:</p>
-<p><a class="reference internal" href="fix.html"><em>fix</em></a>, <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a>, <a class="reference internal" href="unfix.html"><em>unfix</em></a></p>
-<p>Computes:</p>
-<p><a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a>,
-<a class="reference internal" href="uncompute.html"><em>uncompute</em></a></p>
-<p>Output:</p>
-<p><a class="reference internal" href="dump.html"><em>dump</em></a>, <a class="reference internal" href="dump_image.html"><em>dump image</em></a>,
-<a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a>, <a class="reference internal" href="dump_image.html"><em>dump movie</em></a>,
-<a class="reference internal" href="restart.html"><em>restart</em></a>, <a class="reference internal" href="thermo.html"><em>thermo</em></a>,
-<a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>, <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a>,
-<a class="reference internal" href="undump.html"><em>undump</em></a>, <a class="reference internal" href="write_data.html"><em>write_data</em></a>,
-<a class="reference internal" href="write_dump.html"><em>write_dump</em></a>, <a class="reference internal" href="write_restart.html"><em>write_restart</em></a></p>
-<p>Actions:</p>
-<p><a class="reference internal" href="delete_atoms.html"><em>delete_atoms</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a>,
-<a class="reference internal" href="displace_atoms.html"><em>displace_atoms</em></a>, <a class="reference internal" href="change_box.html"><em>change_box</em></a>,
-<a class="reference internal" href="minimize.html"><em>minimize</em></a>, <a class="reference internal" href="neb.html"><em>neb</em></a> <a class="reference internal" href="prd.html"><em>prd</em></a>,
-<a class="reference internal" href="rerun.html"><em>rerun</em></a>, <a class="reference internal" href="run.html"><em>run</em></a>, <a class="reference internal" href="temper.html"><em>temper</em></a></p>
-<p>Miscellaneous:</p>
-<p><a class="reference internal" href="clear.html"><em>clear</em></a>, <a class="reference internal" href="echo.html"><em>echo</em></a>, <a class="reference internal" href="if.html"><em>if</em></a>,
-<a class="reference internal" href="include.html"><em>include</em></a>, <a class="reference internal" href="jump.html"><em>jump</em></a>, <a class="reference internal" href="label.html"><em>label</em></a>,
-<a class="reference internal" href="log.html"><em>log</em></a>, <a class="reference internal" href="next.html"><em>next</em></a>, <a class="reference internal" href="print.html"><em>print</em></a>,
-<a class="reference internal" href="shell.html"><em>shell</em></a>, <a class="reference internal" href="variable.html"><em>variable</em></a></p>
-<hr class="docutils" />
-</div>
-<div class="section" id="individual-commands">
-<span id="comm"></span><span id="cmd-5"></span><h2>3.5. Individual commands<a class="headerlink" href="#individual-commands" title="Permalink to this headline">¶</a></h2>
-<p>This section lists all LAMMPS commands alphabetically, with a separate
-listing below of styles within certain commands.  The <a class="reference internal" href="#cmd-4"><span>previous section</span></a> lists the same commands, grouped by category.  Note
+in the command's documentation.
+</P>
+<P>Initialization:
+</P>
+<P><A HREF = "atom_modify.html">atom_modify</A>, <A HREF = "atom_style.html">atom_style</A>,
+<A HREF = "boundary.html">boundary</A>, <A HREF = "dimension.html">dimension</A>,
+<A HREF = "newton.html">newton</A>, <A HREF = "processors.html">processors</A>, <A HREF = "units.html">units</A>
+</P>
+<P>Atom definition:
+</P>
+<P><A HREF = "create_atoms.html">create_atoms</A>, <A HREF = "create_box.html">create_box</A>,
+<A HREF = "lattice.html">lattice</A>, <A HREF = "read_data.html">read_data</A>,
+<A HREF = "read_dump.html">read_dump</A>, <A HREF = "read_restart.html">read_restart</A>,
+<A HREF = "region.html">region</A>, <A HREF = "replicate.html">replicate</A>
+</P>
+<P>Force fields:
+</P>
+<P><A HREF = "angle_coeff.html">angle_coeff</A>, <A HREF = "angle_style.html">angle_style</A>,
+<A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "bond_style.html">bond_style</A>,
+<A HREF = "dielectric.html">dielectric</A>, <A HREF = "dihedral_coeff.html">dihedral_coeff</A>,
+<A HREF = "dihedral_style.html">dihedral_style</A>,
+<A HREF = "improper_coeff.html">improper_coeff</A>,
+<A HREF = "improper_style.html">improper_style</A>,
+<A HREF = "kspace_modify.html">kspace_modify</A>, <A HREF = "kspace_style.html">kspace_style</A>,
+<A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_modify.html">pair_modify</A>,
+<A HREF = "pair_style.html">pair_style</A>, <A HREF = "pair_write.html">pair_write</A>,
+<A HREF = "special_bonds.html">special_bonds</A>
+</P>
+<P>Settings:
+</P>
+<P><A HREF = "comm_style.html">comm_style</A>, <A HREF = "group.html">group</A>, <A HREF = "mass.html">mass</A>,
+<A HREF = "min_modify.html">min_modify</A>, <A HREF = "min_style.html">min_style</A>,
+<A HREF = "neigh_modify.html">neigh_modify</A>, <A HREF = "neighbor.html">neighbor</A>,
+<A HREF = "reset_timestep.html">reset_timestep</A>, <A HREF = "run_style.html">run_style</A>,
+<A HREF = "set.html">set</A>, <A HREF = "timestep.html">timestep</A>, <A HREF = "velocity.html">velocity</A>
+</P>
+<P>Fixes:
+</P>
+<P><A HREF = "fix.html">fix</A>, <A HREF = "fix_modify.html">fix_modify</A>, <A HREF = "unfix.html">unfix</A>
+</P>
+<P>Computes:
+</P>
+<P><A HREF = "compute.html">compute</A>, <A HREF = "compute_modify.html">compute_modify</A>,
+<A HREF = "uncompute.html">uncompute</A>
+</P>
+<P>Output:
+</P>
+<P><A HREF = "dump.html">dump</A>, <A HREF = "dump_image.html">dump image</A>,
+<A HREF = "dump_modify.html">dump_modify</A>, <A HREF = "dump_image.html">dump movie</A>,
+<A HREF = "restart.html">restart</A>, <A HREF = "thermo.html">thermo</A>,
+<A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "thermo_style.html">thermo_style</A>,
+<A HREF = "undump.html">undump</A>, <A HREF = "write_data.html">write_data</A>,
+<A HREF = "write_dump.html">write_dump</A>, <A HREF = "write_restart.html">write_restart</A>
+</P>
+<P>Actions:
+</P>
+<P><A HREF = "delete_atoms.html">delete_atoms</A>, <A HREF = "delete_bonds.html">delete_bonds</A>,
+<A HREF = "displace_atoms.html">displace_atoms</A>, <A HREF = "change_box.html">change_box</A>,
+<A HREF = "minimize.html">minimize</A>, <A HREF = "neb.html">neb</A> <A HREF = "prd.html">prd</A>,
+<A HREF = "rerun.html">rerun</A>, <A HREF = "run.html">run</A>, <A HREF = "temper.html">temper</A>
+</P>
+<P>Miscellaneous:
+</P>
+<P><A HREF = "clear.html">clear</A>, <A HREF = "echo.html">echo</A>, <A HREF = "if.html">if</A>,
+<A HREF = "include.html">include</A>, <A HREF = "jump.html">jump</A>, <A HREF = "label.html">label</A>,
+<A HREF = "log.html">log</A>, <A HREF = "next.html">next</A>, <A HREF = "print.html">print</A>,
+<A HREF = "shell.html">shell</A>, <A HREF = "variable.html">variable</A>
+</P>
+<HR>
+
+<H4><A NAME = "cmd_5"></A><A NAME = "comm"></A>3.5 Individual commands 
+</H4>
+<P>This section lists all LAMMPS commands alphabetically, with a separate
+listing below of styles within certain commands.  The <A HREF = "#cmd_4">previous
+section</A> lists the same commands, grouped by category.  Note
 that some style options for some commands are part of specific LAMMPS
 packages, which means they cannot be used unless the package was
 included when LAMMPS was built.  Not all packages are included in a
 default LAMMPS build.  These dependencies are listed as Restrictions
-in the command&#8217;s documentation.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="17%" />
-<col width="15%" />
-<col width="17%" />
-<col width="17%" />
-<col width="17%" />
-<col width="17%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a></td>
-<td><a class="reference internal" href="angle_style.html"><em>angle_style</em></a></td>
-<td><a class="reference internal" href="atom_modify.html"><em>atom_modify</em></a></td>
-<td><a class="reference internal" href="atom_style.html"><em>atom_style</em></a></td>
-<td><a class="reference internal" href="balance.html"><em>balance</em></a></td>
-<td><a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="bond_style.html"><em>bond_style</em></a></td>
-<td><a class="reference internal" href="boundary.html"><em>boundary</em></a></td>
-<td><a class="reference internal" href="box.html"><em>box</em></a></td>
-<td><a class="reference internal" href="change_box.html"><em>change_box</em></a></td>
-<td><a class="reference internal" href="clear.html"><em>clear</em></a></td>
-<td><a class="reference internal" href="comm_modify.html"><em>comm_modify</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="comm_style.html"><em>comm_style</em></a></td>
-<td><a class="reference internal" href="compute.html"><em>compute</em></a></td>
-<td><a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a></td>
-<td><a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a></td>
-<td><a class="reference internal" href="create_bonds.html"><em>create_bonds</em></a></td>
-<td><a class="reference internal" href="create_box.html"><em>create_box</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="delete_atoms.html"><em>delete_atoms</em></a></td>
-<td><a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a></td>
-<td><a class="reference internal" href="dielectric.html"><em>dielectric</em></a></td>
-<td><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></td>
-<td><a class="reference internal" href="dihedral_style.html"><em>dihedral_style</em></a></td>
-<td><a class="reference internal" href="dimension.html"><em>dimension</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="displace_atoms.html"><em>displace_atoms</em></a></td>
-<td><a class="reference internal" href="dump.html"><em>dump</em></a></td>
-<td><a class="reference internal" href="dump_image.html"><em>dump image</em></a></td>
-<td><a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a></td>
-<td><a class="reference internal" href="dump_image.html"><em>dump movie</em></a></td>
-<td><a class="reference internal" href="echo.html"><em>echo</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="fix.html"><em>fix</em></a></td>
-<td><a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a></td>
-<td><a class="reference internal" href="group.html"><em>group</em></a></td>
-<td><a class="reference internal" href="if.html"><em>if</em></a></td>
-<td><a class="reference internal" href="info.html"><em>info</em></a></td>
-<td><a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="improper_style.html"><em>improper_style</em></a></td>
-<td><a class="reference internal" href="include.html"><em>include</em></a></td>
-<td><a class="reference internal" href="jump.html"><em>jump</em></a></td>
-<td><a class="reference internal" href="kspace_modify.html"><em>kspace_modify</em></a></td>
-<td><a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a></td>
-<td><a class="reference internal" href="label.html"><em>label</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="lattice.html"><em>lattice</em></a></td>
-<td><a class="reference internal" href="log.html"><em>log</em></a></td>
-<td><a class="reference internal" href="mass.html"><em>mass</em></a></td>
-<td><a class="reference internal" href="minimize.html"><em>minimize</em></a></td>
-<td><a class="reference internal" href="min_modify.html"><em>min_modify</em></a></td>
-<td><a class="reference internal" href="min_style.html"><em>min_style</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="molecule.html"><em>molecule</em></a></td>
-<td><a class="reference internal" href="neb.html"><em>neb</em></a></td>
-<td><a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a></td>
-<td><a class="reference internal" href="neighbor.html"><em>neighbor</em></a></td>
-<td><a class="reference internal" href="newton.html"><em>newton</em></a></td>
-<td><a class="reference internal" href="next.html"><em>next</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="package.html"><em>package</em></a></td>
-<td><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></td>
-<td><a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a></td>
-<td><a class="reference internal" href="pair_style.html"><em>pair_style</em></a></td>
-<td><a class="reference internal" href="pair_write.html"><em>pair_write</em></a></td>
-<td><a class="reference internal" href="partition.html"><em>partition</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="prd.html"><em>prd</em></a></td>
-<td><a class="reference internal" href="print.html"><em>print</em></a></td>
-<td><a class="reference internal" href="processors.html"><em>processors</em></a></td>
-<td><a class="reference internal" href="python.html"><em>python</em></a></td>
-<td><a class="reference internal" href="quit.html"><em>quit</em></a></td>
-<td><a class="reference internal" href="read_data.html"><em>read_data</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="read_dump.html"><em>read_dump</em></a></td>
-<td><a class="reference internal" href="read_restart.html"><em>read_restart</em></a></td>
-<td><a class="reference internal" href="region.html"><em>region</em></a></td>
-<td><a class="reference internal" href="replicate.html"><em>replicate</em></a></td>
-<td><a class="reference internal" href="rerun.html"><em>rerun</em></a></td>
-<td><a class="reference internal" href="reset_timestep.html"><em>reset_timestep</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="restart.html"><em>restart</em></a></td>
-<td><a class="reference internal" href="run.html"><em>run</em></a></td>
-<td><a class="reference internal" href="run_style.html"><em>run_style</em></a></td>
-<td><a class="reference internal" href="set.html"><em>set</em></a></td>
-<td><a class="reference internal" href="shell.html"><em>shell</em></a></td>
-<td><a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="suffix.html"><em>suffix</em></a></td>
-<td><a class="reference internal" href="tad.html"><em>tad</em></a></td>
-<td><a class="reference internal" href="temper.html"><em>temper</em></a></td>
-<td><a class="reference internal" href="thermo.html"><em>thermo</em></a></td>
-<td><a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a></td>
-<td><a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="timestep.html"><em>timestep</em></a></td>
-<td><a class="reference internal" href="uncompute.html"><em>uncompute</em></a></td>
-<td><a class="reference internal" href="undump.html"><em>undump</em></a></td>
-<td><a class="reference internal" href="unfix.html"><em>unfix</em></a></td>
-<td><a class="reference internal" href="units.html"><em>units</em></a></td>
-<td><a class="reference internal" href="variable.html"><em>variable</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="velocity.html"><em>velocity</em></a></td>
-<td><a class="reference internal" href="write_data.html"><em>write_data</em></a></td>
-<td><a class="reference internal" href="write_dump.html"><em>write_dump</em></a></td>
-<td><a class="reference internal" href="write_restart.html"><em>write_restart</em></a></td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-</tr>
-</tbody>
-</table>
-<p>These are additional commands in USER packages, which can be used if
-<a class="reference internal" href="Section_start.html#start-3"><span>LAMMPS is built with the appropriate package</span></a>.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="100%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td><a class="reference internal" href="group2ndx.html"><em>group2ndx</em></a></td>
-</tr>
-</tbody>
-</table>
-</div>
-<hr class="docutils" />
-<div class="section" id="fix-styles">
-<h2>3.6. Fix styles<a class="headerlink" href="#fix-styles" title="Permalink to this headline">¶</a></h2>
-<p>See the <a class="reference internal" href="fix.html"><em>fix</em></a> command for one-line descriptions of each style
+in the command's documentation.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR ALIGN="center"><TD ><A HREF = "angle_coeff.html">angle_coeff</A></TD><TD ><A HREF = "angle_style.html">angle_style</A></TD><TD ><A HREF = "atom_modify.html">atom_modify</A></TD><TD ><A HREF = "atom_style.html">atom_style</A></TD><TD ><A HREF = "balance.html">balance</A></TD><TD ><A HREF = "bond_coeff.html">bond_coeff</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "bond_style.html">bond_style</A></TD><TD ><A HREF = "boundary.html">boundary</A></TD><TD ><A HREF = "box.html">box</A></TD><TD ><A HREF = "change_box.html">change_box</A></TD><TD ><A HREF = "clear.html">clear</A></TD><TD ><A HREF = "comm_modify.html">comm_modify</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "comm_style.html">comm_style</A></TD><TD ><A HREF = "compute.html">compute</A></TD><TD ><A HREF = "compute_modify.html">compute_modify</A></TD><TD ><A HREF = "create_atoms.html">create_atoms</A></TD><TD ><A HREF = "create_bonds.html">create_bonds</A></TD><TD ><A HREF = "create_box.html">create_box</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "delete_atoms.html">delete_atoms</A></TD><TD ><A HREF = "delete_bonds.html">delete_bonds</A></TD><TD ><A HREF = "dielectric.html">dielectric</A></TD><TD ><A HREF = "dihedral_coeff.html">dihedral_coeff</A></TD><TD ><A HREF = "dihedral_style.html">dihedral_style</A></TD><TD ><A HREF = "dimension.html">dimension</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "displace_atoms.html">displace_atoms</A></TD><TD ><A HREF = "dump.html">dump</A></TD><TD ><A HREF = "dump_image.html">dump image</A></TD><TD ><A HREF = "dump_modify.html">dump_modify</A></TD><TD ><A HREF = "dump_image.html">dump movie</A></TD><TD ><A HREF = "echo.html">echo</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix.html">fix</A></TD><TD ><A HREF = "fix_modify.html">fix_modify</A></TD><TD ><A HREF = "group.html">group</A></TD><TD ><A HREF = "if.html">if</A></TD><TD ><A HREF = "info.html">info</A></TD><TD ><A HREF = "improper_coeff.html">improper_coeff</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "improper_style.html">improper_style</A></TD><TD ><A HREF = "include.html">include</A></TD><TD ><A HREF = "jump.html">jump</A></TD><TD ><A HREF = "kspace_modify.html">kspace_modify</A></TD><TD ><A HREF = "kspace_style.html">kspace_style</A></TD><TD ><A HREF = "label.html">label</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "lattice.html">lattice</A></TD><TD ><A HREF = "log.html">log</A></TD><TD ><A HREF = "mass.html">mass</A></TD><TD ><A HREF = "minimize.html">minimize</A></TD><TD ><A HREF = "min_modify.html">min_modify</A></TD><TD ><A HREF = "min_style.html">min_style</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "molecule.html">molecule</A></TD><TD ><A HREF = "neb.html">neb</A></TD><TD ><A HREF = "neigh_modify.html">neigh_modify</A></TD><TD ><A HREF = "neighbor.html">neighbor</A></TD><TD ><A HREF = "newton.html">newton</A></TD><TD ><A HREF = "next.html">next</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "package.html">package</A></TD><TD ><A HREF = "pair_coeff.html">pair_coeff</A></TD><TD ><A HREF = "pair_modify.html">pair_modify</A></TD><TD ><A HREF = "pair_style.html">pair_style</A></TD><TD ><A HREF = "pair_write.html">pair_write</A></TD><TD ><A HREF = "partition.html">partition</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "prd.html">prd</A></TD><TD ><A HREF = "print.html">print</A></TD><TD ><A HREF = "processors.html">processors</A></TD><TD ><A HREF = "python.html">python</A></TD><TD ><A HREF = "quit.html">quit</A></TD><TD ><A HREF = "read_data.html">read_data</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "read_dump.html">read_dump</A></TD><TD ><A HREF = "read_restart.html">read_restart</A></TD><TD ><A HREF = "region.html">region</A></TD><TD ><A HREF = "replicate.html">replicate</A></TD><TD ><A HREF = "rerun.html">rerun</A></TD><TD ><A HREF = "reset_timestep.html">reset_timestep</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "restart.html">restart</A></TD><TD ><A HREF = "run.html">run</A></TD><TD ><A HREF = "run_style.html">run_style</A></TD><TD ><A HREF = "set.html">set</A></TD><TD ><A HREF = "shell.html">shell</A></TD><TD ><A HREF = "special_bonds.html">special_bonds</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "suffix.html">suffix</A></TD><TD ><A HREF = "tad.html">tad</A></TD><TD ><A HREF = "temper.html">temper</A></TD><TD ><A HREF = "thermo.html">thermo</A></TD><TD ><A HREF = "thermo_modify.html">thermo_modify</A></TD><TD ><A HREF = "thermo_style.html">thermo_style</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "timestep.html">timestep</A></TD><TD ><A HREF = "uncompute.html">uncompute</A></TD><TD ><A HREF = "undump.html">undump</A></TD><TD ><A HREF = "unfix.html">unfix</A></TD><TD ><A HREF = "units.html">units</A></TD><TD ><A HREF = "variable.html">variable</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "velocity.html">velocity</A></TD><TD ><A HREF = "write_data.html">write_data</A></TD><TD ><A HREF = "write_dump.html">write_dump</A></TD><TD ><A HREF = "write_restart.html">write_restart</A> 
+</TD></TR></TABLE></DIV>
+
+<P>These are additional commands in USER packages, which can be used if
+<A HREF = "Section_start.html#start_3">LAMMPS is built with the appropriate
+package</A>.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR ALIGN="center"><TD ><A HREF = "group2ndx.html">group2ndx</A> 
+</TD></TR></TABLE></DIV>
+
+<HR>
+
+<H4>Fix styles 
+</H4>
+<P>See the <A HREF = "fix.html">fix</A> command for one-line descriptions of each style
 or click on the style itself for a full description.  Some of the
 styles have accelerated versions, which can be used if LAMMPS is built
-with the <a class="reference internal" href="Section_accelerate.html"><em>appropriate accelerated package</em></a>.
+with the <A HREF = "Section_accelerate.html">appropriate accelerated package</A>.
 This is indicated by additional letters in parenthesis: c = USER-CUDA,
-g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="16%" />
-<col width="11%" />
-<col width="12%" />
-<col width="13%" />
-<col width="10%" />
-<col width="11%" />
-<col width="15%" />
-<col width="12%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td><a class="reference internal" href="fix_adapt.html"><em>adapt</em></a></td>
-<td><a class="reference internal" href="fix_addforce.html"><em>addforce (c)</em></a></td>
-<td><a class="reference internal" href="fix_append_atoms.html"><em>append/atoms</em></a></td>
-<td><a class="reference internal" href="fix_atom_swap.html"><em>atom/swap</em></a></td>
-<td><a class="reference internal" href="fix_aveforce.html"><em>aveforce (c)</em></a></td>
-<td><a class="reference internal" href="fix_ave_atom.html"><em>ave/atom</em></a></td>
-<td><a class="reference internal" href="fix_ave_chunk.html"><em>ave/chunk</em></a></td>
-<td><a class="reference internal" href="fix_ave_correlate.html"><em>ave/correlate</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="fix_ave_histo.html"><em>ave/histo</em></a></td>
-<td><a class="reference internal" href="fix_ave_histo.html"><em>ave/histo/weight</em></a></td>
-<td><a class="reference internal" href="fix_ave_spatial.html"><em>ave/spatial</em></a></td>
-<td><a class="reference internal" href="fix_ave_time.html"><em>ave/time</em></a></td>
-<td><a class="reference internal" href="fix_balance.html"><em>balance</em></a></td>
-<td><a class="reference internal" href="fix_bond_break.html"><em>bond/break</em></a></td>
-<td><a class="reference internal" href="fix_bond_create.html"><em>bond/create</em></a></td>
-<td><a class="reference internal" href="fix_bond_swap.html"><em>bond/swap</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="fix_box_relax.html"><em>box/relax</em></a></td>
-<td><a class="reference internal" href="fix_deform.html"><em>deform</em></a></td>
-<td><a class="reference internal" href="fix_deposit.html"><em>deposit</em></a></td>
-<td><a class="reference internal" href="fix_drag.html"><em>drag</em></a></td>
-<td><a class="reference internal" href="fix_dt_reset.html"><em>dt/reset</em></a></td>
-<td><a class="reference internal" href="fix_efield.html"><em>efield</em></a></td>
-<td><a class="reference internal" href="fix_enforce2d.html"><em>enforce2d (c)</em></a></td>
-<td><a class="reference internal" href="fix_evaporate.html"><em>evaporate</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="fix_external.html"><em>external</em></a></td>
-<td><a class="reference internal" href="fix_freeze.html"><em>freeze (c)</em></a></td>
-<td><a class="reference internal" href="fix_gcmc.html"><em>gcmc</em></a></td>
-<td><a class="reference internal" href="fix_gld.html"><em>gld</em></a></td>
-<td><a class="reference internal" href="fix_gravity.html"><em>gravity (co)</em></a></td>
-<td><a class="reference internal" href="fix_heat.html"><em>heat</em></a></td>
-<td><a class="reference internal" href="fix_indent.html"><em>indent</em></a></td>
-<td><a class="reference internal" href="fix_langevin.html"><em>langevin (k)</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="fix_lineforce.html"><em>lineforce</em></a></td>
-<td><a class="reference internal" href="fix_momentum.html"><em>momentum</em></a></td>
-<td><a class="reference internal" href="fix_move.html"><em>move</em></a></td>
-<td><a class="reference internal" href="fix_msst.html"><em>msst</em></a></td>
-<td><a class="reference internal" href="fix_neb.html"><em>neb</em></a></td>
-<td><a class="reference internal" href="fix_nh.html"><em>nph (o)</em></a></td>
-<td><a class="reference internal" href="fix_nphug.html"><em>nphug (o)</em></a></td>
-<td><a class="reference internal" href="fix_nph_asphere.html"><em>nph/asphere (o)</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="fix_nph_sphere.html"><em>nph/sphere (o)</em></a></td>
-<td><a class="reference internal" href="fix_nh.html"><em>npt (co)</em></a></td>
-<td><a class="reference internal" href="fix_npt_asphere.html"><em>npt/asphere (o)</em></a></td>
-<td><a class="reference internal" href="fix_npt_sphere.html"><em>npt/sphere (o)</em></a></td>
-<td><a class="reference internal" href="fix_nve.html"><em>nve (cko)</em></a></td>
-<td><a class="reference internal" href="fix_nve_asphere.html"><em>nve/asphere</em></a></td>
-<td><a class="reference internal" href="fix_nve_asphere_noforce.html"><em>nve/asphere/noforce</em></a></td>
-<td><a class="reference internal" href="fix_nve_body.html"><em>nve/body</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="fix_nve_limit.html"><em>nve/limit</em></a></td>
-<td><a class="reference internal" href="fix_nve_line.html"><em>nve/line</em></a></td>
-<td><a class="reference internal" href="fix_nve_noforce.html"><em>nve/noforce</em></a></td>
-<td><a class="reference internal" href="fix_nve_sphere.html"><em>nve/sphere (o)</em></a></td>
-<td><a class="reference internal" href="fix_nve_tri.html"><em>nve/tri</em></a></td>
-<td><a class="reference internal" href="fix_nh.html"><em>nvt (co)</em></a></td>
-<td><a class="reference internal" href="fix_nvt_asphere.html"><em>nvt/asphere (o)</em></a></td>
-<td><a class="reference internal" href="fix_nvt_sllod.html"><em>nvt/sllod (o)</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="fix_nvt_sphere.html"><em>nvt/sphere (o)</em></a></td>
-<td><a class="reference internal" href="fix_oneway.html"><em>oneway</em></a></td>
-<td><a class="reference internal" href="fix_orient_fcc.html"><em>orient/fcc</em></a></td>
-<td><a class="reference internal" href="fix_planeforce.html"><em>planeforce</em></a></td>
-<td><a class="reference internal" href="fix_poems.html"><em>poems</em></a></td>
-<td><a class="reference internal" href="fix_pour.html"><em>pour</em></a></td>
-<td><a class="reference internal" href="fix_press_berendsen.html"><em>press/berendsen</em></a></td>
-<td><a class="reference internal" href="fix_print.html"><em>print</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="fix_property_atom.html"><em>property/atom</em></a></td>
-<td><a class="reference internal" href="fix_qeq_comb.html"><em>qeq/comb (o)</em></a></td>
-<td><a class="reference internal" href="fix_qeq.html"><em>qeq/dynamic</em></a></td>
-<td><a class="reference internal" href="fix_qeq.html"><em>qeq/point</em></a></td>
-<td><a class="reference internal" href="fix_qeq.html"><em>qeq/shielded</em></a></td>
-<td><a class="reference internal" href="fix_qeq.html"><em>qeq/slater</em></a></td>
-<td><a class="reference internal" href="fix_reax_bonds.html"><em>reax/bonds</em></a></td>
-<td><a class="reference internal" href="fix_recenter.html"><em>recenter</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="fix_restrain.html"><em>restrain</em></a></td>
-<td><a class="reference internal" href="fix_rigid.html"><em>rigid (o)</em></a></td>
-<td><a class="reference internal" href="fix_rigid.html"><em>rigid/nph (o)</em></a></td>
-<td><a class="reference internal" href="fix_rigid.html"><em>rigid/npt (o)</em></a></td>
-<td><a class="reference internal" href="fix_rigid.html"><em>rigid/nve (o)</em></a></td>
-<td><a class="reference internal" href="fix_rigid.html"><em>rigid/nvt (o)</em></a></td>
-<td><a class="reference internal" href="fix_rigid.html"><em>rigid/small (o)</em></a></td>
-<td><a class="reference internal" href="fix_rigid.html"><em>rigid/small/nph</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="fix_rigid.html"><em>rigid/small/npt</em></a></td>
-<td><a class="reference internal" href="fix_rigid.html"><em>rigid/small/nve</em></a></td>
-<td><a class="reference internal" href="fix_rigid.html"><em>rigid/small/nvt</em></a></td>
-<td><a class="reference internal" href="fix_setforce.html"><em>setforce (c)</em></a></td>
-<td><a class="reference internal" href="fix_shake.html"><em>shake (c)</em></a></td>
-<td><a class="reference internal" href="fix_spring.html"><em>spring</em></a></td>
-<td><a class="reference internal" href="fix_spring_rg.html"><em>spring/rg</em></a></td>
-<td><a class="reference internal" href="fix_spring_self.html"><em>spring/self</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="fix_srd.html"><em>srd</em></a></td>
-<td><a class="reference internal" href="fix_store_force.html"><em>store/force</em></a></td>
-<td><a class="reference internal" href="fix_store_state.html"><em>store/state</em></a></td>
-<td><a class="reference internal" href="fix_temp_berendsen.html"><em>temp/berendsen (c)</em></a></td>
-<td><a class="reference internal" href="fix_temp_csvr.html"><em>temp/csld</em></a></td>
-<td><a class="reference internal" href="fix_temp_csvr.html"><em>temp/csvr</em></a></td>
-<td><a class="reference internal" href="fix_temp_rescale.html"><em>temp/rescale (c)</em></a></td>
-<td><a class="reference internal" href="fix_tfmc.html"><em>tfmc</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="fix_thermal_conductivity.html"><em>thermal/conductivity</em></a></td>
-<td><a class="reference internal" href="fix_tmd.html"><em>tmd</em></a></td>
-<td><a class="reference internal" href="fix_ttm.html"><em>ttm</em></a></td>
-<td><a class="reference internal" href="fix_tune_kspace.html"><em>tune/kspace</em></a></td>
-<td><a class="reference internal" href="fix_vector.html"><em>vector</em></a></td>
-<td><a class="reference internal" href="fix_viscosity.html"><em>viscosity</em></a></td>
-<td><a class="reference internal" href="fix_viscous.html"><em>viscous (c)</em></a></td>
-<td><a class="reference internal" href="fix_wall.html"><em>wall/colloid</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="fix_wall_gran.html"><em>wall/gran</em></a></td>
-<td><a class="reference internal" href="fix_wall.html"><em>wall/harmonic</em></a></td>
-<td><a class="reference internal" href="fix_wall.html"><em>wall/lj1043</em></a></td>
-<td><a class="reference internal" href="fix_wall.html"><em>wall/lj126</em></a></td>
-<td><a class="reference internal" href="fix_wall.html"><em>wall/lj93</em></a></td>
-<td><a class="reference internal" href="fix_wall_piston.html"><em>wall/piston</em></a></td>
-<td><a class="reference internal" href="fix_wall_reflect.html"><em>wall/reflect</em></a></td>
-<td><a class="reference internal" href="fix_wall_region.html"><em>wall/region</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="fix_wall_srd.html"><em>wall/srd</em></a></td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-</tr>
-</tbody>
-</table>
-<p>These are additional fix styles in USER packages, which can be used if
-<a class="reference internal" href="Section_start.html#start-3"><span>LAMMPS is built with the appropriate package</span></a>.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="18%" />
-<col width="15%" />
-<col width="14%" />
-<col width="17%" />
-<col width="17%" />
-<col width="18%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td><a class="reference internal" href="fix_adapt_fep.html"><em>adapt/fep</em></a></td>
-<td><a class="reference internal" href="fix_addtorque.html"><em>addtorque</em></a></td>
-<td><a class="reference internal" href="fix_atc.html"><em>atc</em></a></td>
-<td><a class="reference internal" href="fix_ave_spatial_sphere.html"><em>ave/spatial/sphere</em></a></td>
-<td><a class="reference internal" href="fix_drude.html"><em>drude</em></a></td>
-<td><a class="reference internal" href="fix_drude_transform.html"><em>drude/transform/direct</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="fix_drude_transform.html"><em>drude/transform/reverse</em></a></td>
-<td><a class="reference internal" href="fix_colvars.html"><em>colvars</em></a></td>
-<td><a class="reference internal" href="fix_gle.html"><em>gle</em></a></td>
-<td><a class="reference internal" href="fix_imd.html"><em>imd</em></a></td>
-<td><a class="reference internal" href="fix_ipi.html"><em>ipi</em></a></td>
-<td><a class="reference internal" href="fix_langevin_drude.html"><em>langevin/drude</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="fix_langevin_eff.html"><em>langevin/eff</em></a></td>
-<td><a class="reference internal" href="fix_lb_fluid.html"><em>lb/fluid</em></a></td>
-<td><a class="reference internal" href="fix_lb_momentum.html"><em>lb/momentum</em></a></td>
-<td><a class="reference internal" href="fix_lb_pc.html"><em>lb/pc</em></a></td>
-<td><a class="reference internal" href="fix_lb_rigid_pc_sphere.html"><em>lb/rigid/pc/sphere</em></a></td>
-<td><a class="reference internal" href="fix_lb_viscous.html"><em>lb/viscous</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="fix_meso.html"><em>meso</em></a></td>
-<td><a class="reference internal" href="fix_meso_stationary.html"><em>meso/stationary</em></a></td>
-<td><a class="reference internal" href="fix_nh_eff.html"><em>nph/eff</em></a></td>
-<td><a class="reference internal" href="fix_nh_eff.html"><em>npt/eff</em></a></td>
-<td><a class="reference internal" href="fix_nve_eff.html"><em>nve/eff</em></a></td>
-<td><a class="reference internal" href="fix_nh_eff.html"><em>nvt/eff</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="fix_nvt_sllod_eff.html"><em>nvt/sllod/eff</em></a></td>
-<td><a class="reference internal" href="fix_phonon.html"><em>phonon</em></a></td>
-<td><a class="reference internal" href="fix_pimd.html"><em>pimd</em></a></td>
-<td><a class="reference internal" href="fix_qbmsst.html"><em>qbmsst</em></a></td>
-<td><a class="reference internal" href="fix_qeq_reax.html"><em>qeq/reax</em></a></td>
-<td><a class="reference internal" href="fix_qmmm.html"><em>qmmm</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="fix_qtb.html"><em>qtb</em></a></td>
-<td><a class="reference internal" href="fix_reax_bonds.html"><em>reax/c/bonds</em></a></td>
-<td><a class="reference internal" href="fix_reaxc_species.html"><em>reax/c/species</em></a></td>
-<td><a class="reference internal" href="fix_saed_vtk.html"><em>saed/vtk</em></a></td>
-<td><a class="reference internal" href="fix_smd.html"><em>smd</em></a></td>
-<td><a class="reference internal" href="fix_temp_rescale_eff.html"><em>temp/rescale/eff</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="fix_ti_rs.html"><em>ti/rs</em></a></td>
-<td><a class="reference internal" href="fix_ti_spring.html"><em>ti/spring</em></a></td>
-<td><a class="reference internal" href="fix_ttm.html"><em>ttm/mod</em></a></td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-</tr>
-</tbody>
-</table>
-</div>
-<hr class="docutils" />
-<div class="section" id="compute-styles">
-<h2>3.7. Compute styles<a class="headerlink" href="#compute-styles" title="Permalink to this headline">¶</a></h2>
-<p>See the <a class="reference internal" href="compute.html"><em>compute</em></a> command for one-line descriptions of
+g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR ALIGN="center"><TD ><A HREF = "fix_adapt.html">adapt</A></TD><TD ><A HREF = "fix_addforce.html">addforce (c)</A></TD><TD ><A HREF = "fix_append_atoms.html">append/atoms</A></TD><TD ><A HREF = "fix_atom_swap.html">atom/swap</A></TD><TD ><A HREF = "fix_aveforce.html">aveforce (c)</A></TD><TD ><A HREF = "fix_ave_atom.html">ave/atom</A></TD><TD ><A HREF = "fix_ave_chunk.html">ave/chunk</A></TD><TD ><A HREF = "fix_ave_correlate.html">ave/correlate</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_ave_histo.html">ave/histo</A></TD><TD ><A HREF = "fix_ave_histo.html">ave/histo/weight</A></TD><TD ><A HREF = "fix_ave_spatial.html">ave/spatial</A></TD><TD ><A HREF = "fix_ave_time.html">ave/time</A></TD><TD ><A HREF = "fix_balance.html">balance</A></TD><TD ><A HREF = "fix_bond_break.html">bond/break</A></TD><TD ><A HREF = "fix_bond_create.html">bond/create</A></TD><TD ><A HREF = "fix_bond_swap.html">bond/swap</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_box_relax.html">box/relax</A></TD><TD ><A HREF = "fix_deform.html">deform</A></TD><TD ><A HREF = "fix_deposit.html">deposit</A></TD><TD ><A HREF = "fix_drag.html">drag</A></TD><TD ><A HREF = "fix_dt_reset.html">dt/reset</A></TD><TD ><A HREF = "fix_efield.html">efield</A></TD><TD ><A HREF = "fix_enforce2d.html">enforce2d (c)</A></TD><TD ><A HREF = "fix_evaporate.html">evaporate</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_external.html">external</A></TD><TD ><A HREF = "fix_freeze.html">freeze (c)</A></TD><TD ><A HREF = "fix_gcmc.html">gcmc</A></TD><TD ><A HREF = "fix_gld.html">gld</A></TD><TD ><A HREF = "fix_gravity.html">gravity (co)</A></TD><TD ><A HREF = "fix_heat.html">heat</A></TD><TD ><A HREF = "fix_indent.html">indent</A></TD><TD ><A HREF = "fix_langevin.html">langevin (k)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_lineforce.html">lineforce</A></TD><TD ><A HREF = "fix_momentum.html">momentum</A></TD><TD ><A HREF = "fix_move.html">move</A></TD><TD ><A HREF = "fix_msst.html">msst</A></TD><TD ><A HREF = "fix_neb.html">neb</A></TD><TD ><A HREF = "fix_nh.html">nph (o)</A></TD><TD ><A HREF = "fix_nphug.html">nphug (o)</A></TD><TD ><A HREF = "fix_nph_asphere.html">nph/asphere (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_nph_sphere.html">nph/sphere (o)</A></TD><TD ><A HREF = "fix_nh.html">npt (co)</A></TD><TD ><A HREF = "fix_npt_asphere.html">npt/asphere (o)</A></TD><TD ><A HREF = "fix_npt_sphere.html">npt/sphere (o)</A></TD><TD ><A HREF = "fix_nve.html">nve (cko)</A></TD><TD ><A HREF = "fix_nve_asphere.html">nve/asphere</A></TD><TD ><A HREF = "fix_nve_asphere_noforce.html">nve/asphere/noforce</A></TD><TD ><A HREF = "fix_nve_body.html">nve/body</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_nve_limit.html">nve/limit</A></TD><TD ><A HREF = "fix_nve_line.html">nve/line</A></TD><TD ><A HREF = "fix_nve_noforce.html">nve/noforce</A></TD><TD ><A HREF = "fix_nve_sphere.html">nve/sphere (o)</A></TD><TD ><A HREF = "fix_nve_tri.html">nve/tri</A></TD><TD ><A HREF = "fix_nh.html">nvt (co)</A></TD><TD ><A HREF = "fix_nvt_asphere.html">nvt/asphere (o)</A></TD><TD ><A HREF = "fix_nvt_sllod.html">nvt/sllod (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_nvt_sphere.html">nvt/sphere (o)</A></TD><TD ><A HREF = "fix_oneway.html">oneway</A></TD><TD ><A HREF = "fix_orient_fcc.html">orient/fcc</A></TD><TD ><A HREF = "fix_planeforce.html">planeforce</A></TD><TD ><A HREF = "fix_poems.html">poems</A></TD><TD ><A HREF = "fix_pour.html">pour</A></TD><TD ><A HREF = "fix_press_berendsen.html">press/berendsen</A></TD><TD ><A HREF = "fix_print.html">print</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_property_atom.html">property/atom</A></TD><TD ><A HREF = "fix_qeq_comb.html">qeq/comb (o)</A></TD><TD ><A HREF = "fix_qeq.html">qeq/dynamic</A></TD><TD ><A HREF = "fix_qeq.html">qeq/point</A></TD><TD ><A HREF = "fix_qeq.html">qeq/shielded</A></TD><TD ><A HREF = "fix_qeq.html">qeq/slater</A></TD><TD ><A HREF = "fix_reax_bonds.html">reax/bonds</A></TD><TD ><A HREF = "fix_recenter.html">recenter</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_restrain.html">restrain</A></TD><TD ><A HREF = "fix_rigid.html">rigid (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nph (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/npt (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nve (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nvt (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nph</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_rigid.html">rigid/small/npt</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nve</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nvt</A></TD><TD ><A HREF = "fix_setforce.html">setforce (c)</A></TD><TD ><A HREF = "fix_shake.html">shake (c)</A></TD><TD ><A HREF = "fix_spring.html">spring</A></TD><TD ><A HREF = "fix_spring_rg.html">spring/rg</A></TD><TD ><A HREF = "fix_spring_self.html">spring/self</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_srd.html">srd</A></TD><TD ><A HREF = "fix_store_force.html">store/force</A></TD><TD ><A HREF = "fix_store_state.html">store/state</A></TD><TD ><A HREF = "fix_temp_berendsen.html">temp/berendsen (c)</A></TD><TD ><A HREF = "fix_temp_csvr.html">temp/csld</A></TD><TD ><A HREF = "fix_temp_csvr.html">temp/csvr</A></TD><TD ><A HREF = "fix_temp_rescale.html">temp/rescale (c)</A></TD><TD ><A HREF = "fix_tfmc.html">tfmc</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_thermal_conductivity.html">thermal/conductivity</A></TD><TD ><A HREF = "fix_tmd.html">tmd</A></TD><TD ><A HREF = "fix_ttm.html">ttm</A></TD><TD ><A HREF = "fix_tune_kspace.html">tune/kspace</A></TD><TD ><A HREF = "fix_vector.html">vector</A></TD><TD ><A HREF = "fix_viscosity.html">viscosity</A></TD><TD ><A HREF = "fix_viscous.html">viscous (c)</A></TD><TD ><A HREF = "fix_wall.html">wall/colloid</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_wall_gran.html">wall/gran</A></TD><TD ><A HREF = "fix_wall.html">wall/harmonic</A></TD><TD ><A HREF = "fix_wall.html">wall/lj1043</A></TD><TD ><A HREF = "fix_wall.html">wall/lj126</A></TD><TD ><A HREF = "fix_wall.html">wall/lj93</A></TD><TD ><A HREF = "fix_wall_piston.html">wall/piston</A></TD><TD ><A HREF = "fix_wall_reflect.html">wall/reflect</A></TD><TD ><A HREF = "fix_wall_region.html">wall/region</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_wall_srd.html">wall/srd</A> 
+</TD></TR></TABLE></DIV>
+
+<P>These are additional fix styles in USER packages, which can be used if
+<A HREF = "Section_start.html#start_3">LAMMPS is built with the appropriate
+package</A>.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR ALIGN="center"><TD ><A HREF = "fix_adapt_fep.html">adapt/fep</A></TD><TD ><A HREF = "fix_addtorque.html">addtorque</A></TD><TD ><A HREF = "fix_atc.html">atc</A></TD><TD ><A HREF = "fix_ave_spatial_sphere.html">ave/spatial/sphere</A></TD><TD ><A HREF = "fix_drude.html">drude</A></TD><TD ><A HREF = "fix_drude_transform.html">drude/transform/direct</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_drude_transform.html">drude/transform/reverse</A></TD><TD ><A HREF = "fix_colvars.html">colvars</A></TD><TD ><A HREF = "fix_gle.html">gle</A></TD><TD ><A HREF = "fix_imd.html">imd</A></TD><TD ><A HREF = "fix_ipi.html">ipi</A></TD><TD ><A HREF = "fix_langevin_drude.html">langevin/drude</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_langevin_eff.html">langevin/eff</A></TD><TD ><A HREF = "fix_lb_fluid.html">lb/fluid</A></TD><TD ><A HREF = "fix_lb_momentum.html">lb/momentum</A></TD><TD ><A HREF = "fix_lb_pc.html">lb/pc</A></TD><TD ><A HREF = "fix_lb_rigid_pc_sphere.html">lb/rigid/pc/sphere</A></TD><TD ><A HREF = "fix_lb_viscous.html">lb/viscous</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_meso.html">meso</A></TD><TD ><A HREF = "fix_meso_stationary.html">meso/stationary</A></TD><TD ><A HREF = "fix_nh_eff.html">nph/eff</A></TD><TD ><A HREF = "fix_nh_eff.html">npt/eff</A></TD><TD ><A HREF = "fix_nve_eff.html">nve/eff</A></TD><TD ><A HREF = "fix_nh_eff.html">nvt/eff</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_nvt_sllod_eff.html">nvt/sllod/eff</A></TD><TD ><A HREF = "fix_phonon.html">phonon</A></TD><TD ><A HREF = "fix_pimd.html">pimd</A></TD><TD ><A HREF = "fix_qbmsst.html">qbmsst</A></TD><TD ><A HREF = "fix_qeq_reax.html">qeq/reax</A></TD><TD ><A HREF = "fix_qmmm.html">qmmm</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_qtb.html">qtb</A></TD><TD ><A HREF = "fix_reax_bonds.html">reax/c/bonds</A></TD><TD ><A HREF = "fix_reaxc_species.html">reax/c/species</A></TD><TD ><A HREF = "fix_saed_vtk.html">saed/vtk</A></TD><TD ><A HREF = "fix_smd.html">smd</A></TD><TD ><A HREF = "fix_temp_rescale_eff.html">temp/rescale/eff</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "fix_ti_rs.html">ti/rs</A></TD><TD ><A HREF = "fix_ti_spring.html">ti/spring</A></TD><TD ><A HREF = "fix_ttm.html">ttm/mod</A> 
+</TD></TR></TABLE></DIV>
+
+<HR>
+
+<H4>Compute styles 
+</H4>
+<P>See the <A HREF = "compute.html">compute</A> command for one-line descriptions of
 each style or click on the style itself for a full description.  Some
 of the styles have accelerated versions, which can be used if LAMMPS
-is built with the <a class="reference internal" href="Section_accelerate.html"><em>appropriate accelerated package</em></a>.  This is indicated by additional
+is built with the <A HREF = "Section_accelerate.html">appropriate accelerated
+package</A>.  This is indicated by additional
 letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
-KOKKOS, o = USER-OMP, t = OPT.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="16%" />
-<col width="19%" />
-<col width="17%" />
-<col width="15%" />
-<col width="17%" />
-<col width="16%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td><a class="reference internal" href="compute_angle_local.html"><em>angle/local</em></a></td>
-<td><a class="reference internal" href="compute_angmom_chunk.html"><em>angmom/chunk</em></a></td>
-<td><a class="reference internal" href="compute_body_local.html"><em>body/local</em></a></td>
-<td><a class="reference internal" href="compute_bond_local.html"><em>bond/local</em></a></td>
-<td><a class="reference internal" href="compute_centro_atom.html"><em>centro/atom</em></a></td>
-<td><a class="reference internal" href="compute_chunk_atom.html"><em>chunk/atom</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="compute_cluster_atom.html"><em>cluster/atom</em></a></td>
-<td><a class="reference internal" href="compute_cna_atom.html"><em>cna/atom</em></a></td>
-<td><a class="reference internal" href="compute_com.html"><em>com</em></a></td>
-<td><a class="reference internal" href="compute_com_chunk.html"><em>com/chunk</em></a></td>
-<td><a class="reference internal" href="compute_contact_atom.html"><em>contact/atom</em></a></td>
-<td><a class="reference internal" href="compute_coord_atom.html"><em>coord/atom</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="compute_damage_atom.html"><em>damage/atom</em></a></td>
-<td><a class="reference internal" href="compute_dihedral_local.html"><em>dihedral/local</em></a></td>
-<td><a class="reference internal" href="compute_dilatation_atom.html"><em>dilatation/atom</em></a></td>
-<td><a class="reference internal" href="compute_displace_atom.html"><em>displace/atom</em></a></td>
-<td><a class="reference internal" href="compute_erotate_asphere.html"><em>erotate/asphere</em></a></td>
-<td><a class="reference internal" href="compute_erotate_rigid.html"><em>erotate/rigid</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="compute_erotate_sphere.html"><em>erotate/sphere</em></a></td>
-<td><a class="reference internal" href="compute_erotate_sphere_atom.html"><em>erotate/sphere/atom</em></a></td>
-<td><a class="reference internal" href="compute_event_displace.html"><em>event/displace</em></a></td>
-<td><a class="reference internal" href="compute_group_group.html"><em>group/group</em></a></td>
-<td><a class="reference internal" href="compute_gyration.html"><em>gyration</em></a></td>
-<td><a class="reference internal" href="compute_gyration_chunk.html"><em>gyration/chunk</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="compute_heat_flux.html"><em>heat/flux</em></a></td>
-<td><a class="reference internal" href="compute_improper_local.html"><em>improper/local</em></a></td>
-<td><a class="reference internal" href="compute_inertia_chunk.html"><em>inertia/chunk</em></a></td>
-<td><a class="reference internal" href="compute_ke.html"><em>ke</em></a></td>
-<td><a class="reference internal" href="compute_ke_atom.html"><em>ke/atom</em></a></td>
-<td><a class="reference internal" href="compute_ke_rigid.html"><em>ke/rigid</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="compute_msd.html"><em>msd</em></a></td>
-<td><a class="reference internal" href="compute_msd_chunk.html"><em>msd/chunk</em></a></td>
-<td><a class="reference internal" href="compute_msd_nongauss.html"><em>msd/nongauss</em></a></td>
-<td><a class="reference internal" href="compute_omega_chunk.html"><em>omega/chunk</em></a></td>
-<td><a class="reference internal" href="compute_pair.html"><em>pair</em></a></td>
-<td><a class="reference internal" href="compute_pair_local.html"><em>pair/local</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="compute_pe.html"><em>pe (c)</em></a></td>
-<td><a class="reference internal" href="compute_pe_atom.html"><em>pe/atom</em></a></td>
-<td><a class="reference internal" href="compute_plasticity_atom.html"><em>plasticity/atom</em></a></td>
-<td><a class="reference internal" href="compute_pressure.html"><em>pressure (c)</em></a></td>
-<td><a class="reference internal" href="compute_property_atom.html"><em>property/atom</em></a></td>
-<td><a class="reference internal" href="compute_property_local.html"><em>property/local</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="compute_property_chunk.html"><em>property/chunk</em></a></td>
-<td><a class="reference internal" href="compute_rdf.html"><em>rdf</em></a></td>
-<td><a class="reference internal" href="compute_reduce.html"><em>reduce</em></a></td>
-<td><a class="reference internal" href="compute_reduce.html"><em>reduce/region</em></a></td>
-<td><a class="reference internal" href="compute_slice.html"><em>slice</em></a></td>
-<td><code class="xref doc docutils literal"><span class="pre">sna/atom</span></code></td>
-</tr>
-<tr class="row-odd"><td><code class="xref doc docutils literal"><span class="pre">snad/atom</span></code></td>
-<td><code class="xref doc docutils literal"><span class="pre">snav/atom</span></code></td>
-<td><a class="reference internal" href="compute_stress_atom.html"><em>stress/atom</em></a></td>
-<td><a class="reference internal" href="compute_temp.html"><em>temp (c)</em></a></td>
-<td><a class="reference internal" href="compute_temp_asphere.html"><em>temp/asphere</em></a></td>
-<td><a class="reference internal" href="compute_temp_com.html"><em>temp/com</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="compute_temp_chunk.html"><em>temp/chunk</em></a></td>
-<td><a class="reference internal" href="compute_temp_deform.html"><em>temp/deform</em></a></td>
-<td><a class="reference internal" href="compute_temp_partial.html"><em>temp/partial (c)</em></a></td>
-<td><a class="reference internal" href="compute_temp_profile.html"><em>temp/profile</em></a></td>
-<td><a class="reference internal" href="compute_temp_ramp.html"><em>temp/ramp</em></a></td>
-<td><a class="reference internal" href="compute_temp_region.html"><em>temp/region</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="compute_temp_sphere.html"><em>temp/sphere</em></a></td>
-<td><a class="reference internal" href="compute_ti.html"><em>ti</em></a></td>
-<td><a class="reference internal" href="compute_torque_chunk.html"><em>torque/chunk</em></a></td>
-<td><a class="reference internal" href="compute_vacf.html"><em>vacf</em></a></td>
-<td><a class="reference internal" href="compute_vcm_chunk.html"><em>vcm/chunk</em></a></td>
-<td><a class="reference internal" href="compute_voronoi_atom.html"><em>voronoi/atom</em></a></td>
-</tr>
-</tbody>
-</table>
-<p>These are additional compute styles in USER packages, which can be
-used if <a class="reference internal" href="Section_start.html#start-3"><span>LAMMPS is built with the appropriate package</span></a>.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="20%" />
-<col width="17%" />
-<col width="11%" />
-<col width="16%" />
-<col width="17%" />
-<col width="20%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td><a class="reference internal" href="compute_ackland_atom.html"><em>ackland/atom</em></a></td>
-<td><a class="reference internal" href="compute_basal_atom.html"><em>basal/atom</em></a></td>
-<td><a class="reference internal" href="compute_fep.html"><em>fep</em></a></td>
-<td><a class="reference internal" href="compute_ke_eff.html"><em>ke/eff</em></a></td>
-<td><a class="reference internal" href="compute_ke_atom_eff.html"><em>ke/atom/eff</em></a></td>
-<td><a class="reference internal" href="compute_meso_e_atom.html"><em>meso_e/atom</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="compute_meso_rho_atom.html"><em>meso_rho/atom</em></a></td>
-<td><a class="reference internal" href="compute_meso_t_atom.html"><em>meso_t/atom</em></a></td>
-<td><a class="reference internal" href="compute_saed.html"><em>saed</em></a></td>
-<td><a class="reference internal" href="compute_temp_drude.html"><em>temp/drude</em></a></td>
-<td><a class="reference internal" href="compute_temp_eff.html"><em>temp/eff</em></a></td>
-<td><a class="reference internal" href="compute_temp_deform_eff.html"><em>temp/deform/eff</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="compute_temp_region_eff.html"><em>temp/region/eff</em></a></td>
-<td><a class="reference internal" href="compute_temp_rotate.html"><em>temp/rotate</em></a></td>
-<td><a class="reference internal" href="compute_xrd.html"><em>xrd</em></a></td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-</tr>
-</tbody>
-</table>
-</div>
-<hr class="docutils" />
-<div class="section" id="pair-style-potentials">
-<h2>3.8. Pair_style potentials<a class="headerlink" href="#pair-style-potentials" title="Permalink to this headline">¶</a></h2>
-<p>See the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> command for an overview of pair
+KOKKOS, o = USER-OMP, t = OPT.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR ALIGN="center"><TD ><A HREF = "compute_angle_local.html">angle/local</A></TD><TD ><A HREF = "compute_angmom_chunk.html">angmom/chunk</A></TD><TD ><A HREF = "compute_body_local.html">body/local</A></TD><TD ><A HREF = "compute_bond_local.html">bond/local</A></TD><TD ><A HREF = "compute_centro_atom.html">centro/atom</A></TD><TD ><A HREF = "compute_chunk_atom.html">chunk/atom</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_cluster_atom.html">cluster/atom</A></TD><TD ><A HREF = "compute_cna_atom.html">cna/atom</A></TD><TD ><A HREF = "compute_com.html">com</A></TD><TD ><A HREF = "compute_com_chunk.html">com/chunk</A></TD><TD ><A HREF = "compute_contact_atom.html">contact/atom</A></TD><TD ><A HREF = "compute_coord_atom.html">coord/atom</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_damage_atom.html">damage/atom</A></TD><TD ><A HREF = "compute_dihedral_local.html">dihedral/local</A></TD><TD ><A HREF = "compute_dilatation_atom.html">dilatation/atom</A></TD><TD ><A HREF = "compute_displace_atom.html">displace/atom</A></TD><TD ><A HREF = "compute_erotate_asphere.html">erotate/asphere</A></TD><TD ><A HREF = "compute_erotate_rigid.html">erotate/rigid</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_erotate_sphere.html">erotate/sphere</A></TD><TD ><A HREF = "compute_erotate_sphere_atom.html">erotate/sphere/atom</A></TD><TD ><A HREF = "compute_event_displace.html">event/displace</A></TD><TD ><A HREF = "compute_group_group.html">group/group</A></TD><TD ><A HREF = "compute_gyration.html">gyration</A></TD><TD ><A HREF = "compute_gyration_chunk.html">gyration/chunk</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_heat_flux.html">heat/flux</A></TD><TD ><A HREF = "compute_improper_local.html">improper/local</A></TD><TD ><A HREF = "compute_inertia_chunk.html">inertia/chunk</A></TD><TD ><A HREF = "compute_ke.html">ke</A></TD><TD ><A HREF = "compute_ke_atom.html">ke/atom</A></TD><TD ><A HREF = "compute_ke_rigid.html">ke/rigid</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_msd.html">msd</A></TD><TD ><A HREF = "compute_msd_chunk.html">msd/chunk</A></TD><TD ><A HREF = "compute_msd_nongauss.html">msd/nongauss</A></TD><TD ><A HREF = "compute_omega_chunk.html">omega/chunk</A></TD><TD ><A HREF = "compute_pair.html">pair</A></TD><TD ><A HREF = "compute_pair_local.html">pair/local</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_pe.html">pe (c)</A></TD><TD ><A HREF = "compute_pe_atom.html">pe/atom</A></TD><TD ><A HREF = "compute_plasticity_atom.html">plasticity/atom</A></TD><TD ><A HREF = "compute_pressure.html">pressure (c)</A></TD><TD ><A HREF = "compute_property_atom.html">property/atom</A></TD><TD ><A HREF = "compute_property_local.html">property/local</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_property_chunk.html">property/chunk</A></TD><TD ><A HREF = "compute_rdf.html">rdf</A></TD><TD ><A HREF = "compute_reduce.html">reduce</A></TD><TD ><A HREF = "compute_reduce.html">reduce/region</A></TD><TD ><A HREF = "compute_slice.html">slice</A></TD><TD ><A HREF = "compute_sna.html">sna/atom</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_sna.html">snad/atom</A></TD><TD ><A HREF = "compute_sna.html">snav/atom</A></TD><TD ><A HREF = "compute_stress_atom.html">stress/atom</A></TD><TD ><A HREF = "compute_temp.html">temp (c)</A></TD><TD ><A HREF = "compute_temp_asphere.html">temp/asphere</A></TD><TD ><A HREF = "compute_temp_com.html">temp/com</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_temp_chunk.html">temp/chunk</A></TD><TD ><A HREF = "compute_temp_deform.html">temp/deform</A></TD><TD ><A HREF = "compute_temp_partial.html">temp/partial (c)</A></TD><TD ><A HREF = "compute_temp_profile.html">temp/profile</A></TD><TD ><A HREF = "compute_temp_ramp.html">temp/ramp</A></TD><TD ><A HREF = "compute_temp_region.html">temp/region</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_temp_sphere.html">temp/sphere</A></TD><TD ><A HREF = "compute_ti.html">ti</A></TD><TD ><A HREF = "compute_torque_chunk.html">torque/chunk</A></TD><TD ><A HREF = "compute_vacf.html">vacf</A></TD><TD ><A HREF = "compute_vcm_chunk.html">vcm/chunk</A></TD><TD ><A HREF = "compute_voronoi_atom.html">voronoi/atom</A> 
+</TD></TR></TABLE></DIV>
+
+<P>These are additional compute styles in USER packages, which can be
+used if <A HREF = "Section_start.html#start_3">LAMMPS is built with the appropriate
+package</A>.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR ALIGN="center"><TD ><A HREF = "compute_ackland_atom.html">ackland/atom</A></TD><TD ><A HREF = "compute_basal_atom.html">basal/atom</A></TD><TD ><A HREF = "compute_fep.html">fep</A></TD><TD ><A HREF = "compute_ke_eff.html">ke/eff</A></TD><TD ><A HREF = "compute_ke_atom_eff.html">ke/atom/eff</A></TD><TD ><A HREF = "compute_meso_e_atom.html">meso_e/atom</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_meso_rho_atom.html">meso_rho/atom</A></TD><TD ><A HREF = "compute_meso_t_atom.html">meso_t/atom</A></TD><TD ><A HREF = "compute_saed.html">saed</A></TD><TD ><A HREF = "compute_temp_drude.html">temp/drude</A></TD><TD ><A HREF = "compute_temp_eff.html">temp/eff</A></TD><TD ><A HREF = "compute_temp_deform_eff.html">temp/deform/eff</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "compute_temp_region_eff.html">temp/region/eff</A></TD><TD ><A HREF = "compute_temp_rotate.html">temp/rotate</A></TD><TD ><A HREF = "compute_xrd.html">xrd</A> 
+</TD></TR></TABLE></DIV>
+
+<HR>
+
+<H4>Pair_style potentials 
+</H4>
+<P>See the <A HREF = "pair_style.html">pair_style</A> command for an overview of pair
 potentials.  Click on the style itself for a full description.  Many
 of the styles have accelerated versions, which can be used if LAMMPS
-is built with the <a class="reference internal" href="Section_accelerate.html"><em>appropriate accelerated package</em></a>.  This is indicated by additional
+is built with the <A HREF = "Section_accelerate.html">appropriate accelerated
+package</A>.  This is indicated by additional
 letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
-KOKKOS, o = USER-OMP, t = OPT.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="24%" />
-<col width="25%" />
-<col width="27%" />
-<col width="23%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td><a class="reference internal" href="pair_none.html"><em>none</em></a></td>
-<td><a class="reference internal" href="pair_hybrid.html"><em>hybrid</em></a></td>
-<td><a class="reference internal" href="pair_hybrid.html"><em>hybrid/overlay</em></a></td>
-<td><a class="reference internal" href="pair_adp.html"><em>adp (o)</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_airebo.html"><em>airebo (o)</em></a></td>
-<td><a class="reference internal" href="pair_beck.html"><em>beck (go)</em></a></td>
-<td><a class="reference internal" href="pair_body.html"><em>body</em></a></td>
-<td><a class="reference internal" href="pair_bop.html"><em>bop</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_born.html"><em>born (go)</em></a></td>
-<td><a class="reference internal" href="pair_born.html"><em>born/coul/long (cgo)</em></a></td>
-<td><a class="reference internal" href="pair_born.html"><em>born/coul/long/cs</em></a></td>
-<td><a class="reference internal" href="pair_born.html"><em>born/coul/msm (o)</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_born.html"><em>born/coul/wolf (go)</em></a></td>
-<td><a class="reference internal" href="pair_brownian.html"><em>brownian (o)</em></a></td>
-<td><a class="reference internal" href="pair_brownian.html"><em>brownian/poly (o)</em></a></td>
-<td><a class="reference internal" href="pair_buck.html"><em>buck (cgko)</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_buck.html"><em>buck/coul/cut (cgko)</em></a></td>
-<td><a class="reference internal" href="pair_buck.html"><em>buck/coul/long (cgko)</em></a></td>
-<td><a class="reference internal" href="pair_buck.html"><em>buck/coul/long/cs</em></a></td>
-<td><a class="reference internal" href="pair_buck.html"><em>buck/coul/msm (o)</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_buck_long.html"><em>buck/long/coul/long (o)</em></a></td>
-<td><a class="reference internal" href="pair_colloid.html"><em>colloid (go)</em></a></td>
-<td><a class="reference internal" href="pair_comb.html"><em>comb (o)</em></a></td>
-<td><a class="reference internal" href="pair_comb.html"><em>comb3</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_coul.html"><em>coul/cut (gko)</em></a></td>
-<td><a class="reference internal" href="pair_coul.html"><em>coul/debye (gko)</em></a></td>
-<td><a class="reference internal" href="pair_coul.html"><em>coul/dsf (gko)</em></a></td>
-<td><a class="reference internal" href="pair_coul.html"><em>coul/long (gko)</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_coul.html"><em>coul/long/cs</em></a></td>
-<td><a class="reference internal" href="pair_coul.html"><em>coul/msm</em></a></td>
-<td><a class="reference internal" href="pair_coul.html"><em>coul/streitz</em></a></td>
-<td><a class="reference internal" href="pair_coul.html"><em>coul/wolf (ko)</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_dpd.html"><em>dpd (o)</em></a></td>
-<td><a class="reference internal" href="pair_dpd.html"><em>dpd/tstat (o)</em></a></td>
-<td><a class="reference internal" href="pair_dsmc.html"><em>dsmc</em></a></td>
-<td><a class="reference internal" href="pair_eam.html"><em>eam (cgkot)</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_eam.html"><em>eam/alloy (cgkot)</em></a></td>
-<td><a class="reference internal" href="pair_eam.html"><em>eam/fs (cgkot)</em></a></td>
-<td><a class="reference internal" href="pair_eim.html"><em>eim (o)</em></a></td>
-<td><a class="reference internal" href="pair_gauss.html"><em>gauss (go)</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_gayberne.html"><em>gayberne (gio)</em></a></td>
-<td><a class="reference internal" href="pair_gran.html"><em>gran/hertz/history (o)</em></a></td>
-<td><a class="reference internal" href="pair_gran.html"><em>gran/hooke (co)</em></a></td>
-<td><a class="reference internal" href="pair_gran.html"><em>gran/hooke/history (o)</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_hbond_dreiding.html"><em>hbond/dreiding/lj (o)</em></a></td>
-<td><a class="reference internal" href="pair_hbond_dreiding.html"><em>hbond/dreiding/morse (o)</em></a></td>
-<td><a class="reference internal" href="pair_kim.html"><em>kim</em></a></td>
-<td><a class="reference internal" href="pair_lcbop.html"><em>lcbop</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_line_lj.html"><em>line/lj (o)</em></a></td>
-<td><a class="reference internal" href="pair_charmm.html"><em>lj/charmm/coul/charmm (cko)</em></a></td>
-<td><a class="reference internal" href="pair_charmm.html"><em>lj/charmm/coul/charmm/implicit (cko)</em></a></td>
-<td><a class="reference internal" href="pair_charmm.html"><em>lj/charmm/coul/long (cgiko)</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_charmm.html"><em>lj/charmm/coul/msm</em></a></td>
-<td><a class="reference internal" href="pair_class2.html"><em>lj/class2 (cgko)</em></a></td>
-<td><a class="reference internal" href="pair_class2.html"><em>lj/class2/coul/cut (cko)</em></a></td>
-<td><a class="reference internal" href="pair_class2.html"><em>lj/class2/coul/long (cgko)</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_lj.html"><em>lj/cut (cgikot)</em></a></td>
-<td><a class="reference internal" href="pair_lj.html"><em>lj/cut/coul/cut (cgko)</em></a></td>
-<td><a class="reference internal" href="pair_lj.html"><em>lj/cut/coul/debye (cgko)</em></a></td>
-<td><a class="reference internal" href="pair_lj.html"><em>lj/cut/coul/dsf (gko)</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_lj.html"><em>lj/cut/coul/long (cgikot)</em></a></td>
-<td><a class="reference internal" href="pair_lj.html"><em>lj/cut/coul/msm (go)</em></a></td>
-<td><a class="reference internal" href="pair_dipole.html"><em>lj/cut/dipole/cut (go)</em></a></td>
-<td><a class="reference internal" href="pair_dipole.html"><em>lj/cut/dipole/long</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_lj.html"><em>lj/cut/tip4p/cut (o)</em></a></td>
-<td><a class="reference internal" href="pair_lj.html"><em>lj/cut/tip4p/long (ot)</em></a></td>
-<td><a class="reference internal" href="pair_lj_expand.html"><em>lj/expand (cgko)</em></a></td>
-<td><a class="reference internal" href="pair_gromacs.html"><em>lj/gromacs (cgko)</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_gromacs.html"><em>lj/gromacs/coul/gromacs (cko)</em></a></td>
-<td><a class="reference internal" href="pair_lj_long.html"><em>lj/long/coul/long (o)</em></a></td>
-<td><a class="reference internal" href="pair_dipole.html"><em>lj/long/dipole/long</em></a></td>
-<td><a class="reference internal" href="pair_lj_long.html"><em>lj/long/tip4p/long</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_lj_smooth.html"><em>lj/smooth (co)</em></a></td>
-<td><a class="reference internal" href="pair_lj_smooth_linear.html"><em>lj/smooth/linear (o)</em></a></td>
-<td><a class="reference internal" href="pair_lj96.html"><em>lj96/cut (cgo)</em></a></td>
-<td><a class="reference internal" href="pair_lubricate.html"><em>lubricate (o)</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_lubricate.html"><em>lubricate/poly (o)</em></a></td>
-<td><a class="reference internal" href="pair_lubricateU.html"><em>lubricateU</em></a></td>
-<td><a class="reference internal" href="pair_lubricateU.html"><em>lubricateU/poly</em></a></td>
-<td><a class="reference internal" href="pair_meam.html"><em>meam (o)</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_mie.html"><em>mie/cut (o)</em></a></td>
-<td><a class="reference internal" href="pair_morse.html"><em>morse (cgot)</em></a></td>
-<td><a class="reference internal" href="pair_nb3b_harmonic.html"><em>nb3b/harmonic (o)</em></a></td>
-<td><a class="reference internal" href="pair_nm.html"><em>nm/cut (o)</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_nm.html"><em>nm/cut/coul/cut (o)</em></a></td>
-<td><a class="reference internal" href="pair_nm.html"><em>nm/cut/coul/long (o)</em></a></td>
-<td><a class="reference internal" href="pair_peri.html"><em>peri/eps</em></a></td>
-<td><a class="reference internal" href="pair_peri.html"><em>peri/lps (o)</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_peri.html"><em>peri/pmb (o)</em></a></td>
-<td><a class="reference internal" href="pair_peri.html"><em>peri/ves</em></a></td>
-<td><a class="reference internal" href="pair_polymorphic.html"><em>polymorphic</em></a></td>
-<td><a class="reference internal" href="pair_reax.html"><em>reax</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_airebo.html"><em>rebo (o)</em></a></td>
-<td><a class="reference internal" href="pair_resquared.html"><em>resquared (go)</em></a></td>
-<td><a class="reference internal" href="pair_snap.html"><em>snap</em></a></td>
-<td><a class="reference internal" href="pair_soft.html"><em>soft (go)</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_sw.html"><em>sw (cgkio)</em></a></td>
-<td><a class="reference internal" href="pair_table.html"><em>table (gko)</em></a></td>
-<td><a class="reference internal" href="pair_tersoff.html"><em>tersoff (cko)</em></a></td>
-<td><a class="reference internal" href="pair_tersoff_mod.html"><em>tersoff/mod (ko)</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_tersoff_zbl.html"><em>tersoff/zbl (ko)</em></a></td>
-<td><a class="reference internal" href="pair_coul.html"><em>tip4p/cut (o)</em></a></td>
-<td><a class="reference internal" href="pair_coul.html"><em>tip4p/long (o)</em></a></td>
-<td><a class="reference internal" href="pair_tri_lj.html"><em>tri/lj (o)</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_yukawa.html"><em>yukawa (go)</em></a></td>
-<td><a class="reference internal" href="pair_yukawa_colloid.html"><em>yukawa/colloid (go)</em></a></td>
-<td><a class="reference internal" href="pair_zbl.html"><em>zbl (o)</em></a></td>
-<td>&nbsp;</td>
-</tr>
-</tbody>
-</table>
-<p>These are additional pair styles in USER packages, which can be used
-if <a class="reference internal" href="Section_start.html#start-3"><span>LAMMPS is built with the appropriate package</span></a>.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="27%" />
-<col width="24%" />
-<col width="24%" />
-<col width="25%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td><a class="reference internal" href="pair_awpmd.html"><em>awpmd/cut</em></a></td>
-<td><a class="reference internal" href="pair_lj_soft.html"><em>coul/cut/soft (o)</em></a></td>
-<td><a class="reference internal" href="pair_coul_diel.html"><em>coul/diel (o)</em></a></td>
-<td><a class="reference internal" href="pair_lj_soft.html"><em>coul/long/soft (o)</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_eam.html"><em>eam/cd (o)</em></a></td>
-<td><a class="reference internal" href="pair_edip.html"><em>edip (o)</em></a></td>
-<td><a class="reference internal" href="pair_eff.html"><em>eff/cut</em></a></td>
-<td><a class="reference internal" href="pair_gauss.html"><em>gauss/cut</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_list.html"><em>list</em></a></td>
-<td><a class="reference internal" href="pair_charmm.html"><em>lj/charmm/coul/long/soft (o)</em></a></td>
-<td><a class="reference internal" href="pair_lj_soft.html"><em>lj/cut/coul/cut/soft (o)</em></a></td>
-<td><a class="reference internal" href="pair_lj_soft.html"><em>lj/cut/coul/long/soft (o)</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_dipole.html"><em>lj/cut/dipole/sf (go)</em></a></td>
-<td><a class="reference internal" href="pair_lj_soft.html"><em>lj/cut/soft (o)</em></a></td>
-<td><a class="reference internal" href="pair_lj_soft.html"><em>lj/cut/tip4p/long/soft (o)</em></a></td>
-<td><a class="reference internal" href="pair_sdk.html"><em>lj/sdk (gko)</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_sdk.html"><em>lj/sdk/coul/long (go)</em></a></td>
-<td><a class="reference internal" href="pair_sdk.html"><em>lj/sdk/coul/msm (o)</em></a></td>
-<td><a class="reference internal" href="pair_lj_sf.html"><em>lj/sf (o)</em></a></td>
-<td><a class="reference internal" href="pair_meam_spline.html"><em>meam/spline</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_meam_sw_spline.html"><em>meam/sw/spline</em></a></td>
-<td><a class="reference internal" href="pair_quip.html"><em>quip</em></a></td>
-<td><a class="reference internal" href="pair_reax_c.html"><em>reax/c</em></a></td>
-<td><a class="reference internal" href="pair_sph_heatconduction.html"><em>sph/heatconduction</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_sph_idealgas.html"><em>sph/idealgas</em></a></td>
-<td><a class="reference internal" href="pair_sph_lj.html"><em>sph/lj</em></a></td>
-<td><a class="reference internal" href="pair_sph_rhosum.html"><em>sph/rhosum</em></a></td>
-<td><a class="reference internal" href="pair_sph_taitwater.html"><em>sph/taitwater</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_sph_taitwater_morris.html"><em>sph/taitwater/morris</em></a></td>
-<td><a class="reference internal" href="pair_srp.html"><em>srp</em></a></td>
-<td><a class="reference internal" href="pair_tersoff.html"><em>tersoff/table (o)</em></a></td>
-<td><a class="reference internal" href="pair_thole.html"><em>thole</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_lj_soft.html"><em>tip4p/long/soft (o)</em></a></td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-</tr>
-</tbody>
-</table>
-</div>
-<hr class="docutils" />
-<div class="section" id="bond-style-potentials">
-<h2>3.9. Bond_style potentials<a class="headerlink" href="#bond-style-potentials" title="Permalink to this headline">¶</a></h2>
-<p>See the <a class="reference internal" href="bond_style.html"><em>bond_style</em></a> command for an overview of bond
+KOKKOS, o = USER-OMP, t = OPT.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR ALIGN="center"><TD ><A HREF = "pair_none.html">none</A></TD><TD ><A HREF = "pair_hybrid.html">hybrid</A></TD><TD ><A HREF = "pair_hybrid.html">hybrid/overlay</A></TD><TD ><A HREF = "pair_adp.html">adp (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_airebo.html">airebo (o)</A></TD><TD ><A HREF = "pair_beck.html">beck (go)</A></TD><TD ><A HREF = "pair_body.html">body</A></TD><TD ><A HREF = "pair_bop.html">bop</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_born.html">born (go)</A></TD><TD ><A HREF = "pair_born.html">born/coul/long (cgo)</A></TD><TD ><A HREF = "pair_born.html">born/coul/long/cs</A></TD><TD ><A HREF = "pair_born.html">born/coul/msm (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_born.html">born/coul/wolf (go)</A></TD><TD ><A HREF = "pair_brownian.html">brownian (o)</A></TD><TD ><A HREF = "pair_brownian.html">brownian/poly (o)</A></TD><TD ><A HREF = "pair_buck.html">buck (cgko)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_buck.html">buck/coul/cut (cgko)</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/long (cgko)</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/long/cs</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/msm (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_buck_long.html">buck/long/coul/long (o)</A></TD><TD ><A HREF = "pair_colloid.html">colloid (go)</A></TD><TD ><A HREF = "pair_comb.html">comb (o)</A></TD><TD ><A HREF = "pair_comb.html">comb3</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/cut (gko)</A></TD><TD ><A HREF = "pair_coul.html">coul/debye (gko)</A></TD><TD ><A HREF = "pair_coul.html">coul/dsf (gko)</A></TD><TD ><A HREF = "pair_coul.html">coul/long (gko)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/long/cs</A></TD><TD ><A HREF = "pair_coul.html">coul/msm</A></TD><TD ><A HREF = "pair_coul.html">coul/streitz</A></TD><TD ><A HREF = "pair_coul.html">coul/wolf (ko)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_dpd.html">dpd (o)</A></TD><TD ><A HREF = "pair_dpd.html">dpd/tstat (o)</A></TD><TD ><A HREF = "pair_dsmc.html">dsmc</A></TD><TD ><A HREF = "pair_eam.html">eam (cgkot)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/alloy (cgkot)</A></TD><TD ><A HREF = "pair_eam.html">eam/fs (cgkot)</A></TD><TD ><A HREF = "pair_eim.html">eim (o)</A></TD><TD ><A HREF = "pair_gauss.html">gauss (go)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_gayberne.html">gayberne (gio)</A></TD><TD ><A HREF = "pair_gran.html">gran/hertz/history (o)</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke (co)</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke/history (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/lj (o)</A></TD><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/morse (o)</A></TD><TD ><A HREF = "pair_kim.html">kim</A></TD><TD ><A HREF = "pair_lcbop.html">lcbop</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_line_lj.html">line/lj (o)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm (cko)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit (cko)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long (cgiko)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/msm</A></TD><TD ><A HREF = "pair_class2.html">lj/class2 (cgko)</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut (cko)</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long (cgko)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut (cgikot)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut (cgko)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye (cgko)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/dsf (gko)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/long (cgikot)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/msm (go)</A></TD><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/cut (go)</A></TD><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/long</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/cut (o)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/long (ot)</A></TD><TD ><A HREF = "pair_lj_expand.html">lj/expand (cgko)</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs (cgko)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_gromacs.html">lj/gromacs/coul/gromacs (cko)</A></TD><TD ><A HREF = "pair_lj_long.html">lj/long/coul/long (o)</A></TD><TD ><A HREF = "pair_dipole.html">lj/long/dipole/long</A></TD><TD ><A HREF = "pair_lj_long.html">lj/long/tip4p/long</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_lj_smooth.html">lj/smooth (co)</A></TD><TD ><A HREF = "pair_lj_smooth_linear.html">lj/smooth/linear (o)</A></TD><TD ><A HREF = "pair_lj96.html">lj96/cut (cgo)</A></TD><TD ><A HREF = "pair_lubricate.html">lubricate (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_lubricate.html">lubricate/poly (o)</A></TD><TD ><A HREF = "pair_lubricateU.html">lubricateU</A></TD><TD ><A HREF = "pair_lubricateU.html">lubricateU/poly</A></TD><TD ><A HREF = "pair_meam.html">meam (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_mie.html">mie/cut (o)</A></TD><TD ><A HREF = "pair_morse.html">morse (cgot)</A></TD><TD ><A HREF = "pair_nb3b_harmonic.html">nb3b/harmonic (o)</A></TD><TD ><A HREF = "pair_nm.html">nm/cut (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_nm.html">nm/cut/coul/cut (o)</A></TD><TD ><A HREF = "pair_nm.html">nm/cut/coul/long (o)</A></TD><TD ><A HREF = "pair_peri.html">peri/eps</A></TD><TD ><A HREF = "pair_peri.html">peri/lps (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_peri.html">peri/pmb (o)</A></TD><TD ><A HREF = "pair_peri.html">peri/ves</A></TD><TD ><A HREF = "pair_polymorphic.html">polymorphic</A></TD><TD ><A HREF = "pair_reax.html">reax</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_airebo.html">rebo (o)</A></TD><TD ><A HREF = "pair_resquared.html">resquared (go)</A></TD><TD ><A HREF = "pair_snap.html">snap</A></TD><TD ><A HREF = "pair_soft.html">soft (go)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_sw.html">sw (cgkio)</A></TD><TD ><A HREF = "pair_table.html">table (gko)</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff (cko)</A></TD><TD ><A HREF = "pair_tersoff_mod.html">tersoff/mod (ko)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_tersoff_zbl.html">tersoff/zbl (ko)</A></TD><TD ><A HREF = "pair_coul.html">tip4p/cut (o)</A></TD><TD ><A HREF = "pair_coul.html">tip4p/long (o)</A></TD><TD ><A HREF = "pair_tri_lj.html">tri/lj (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_yukawa.html">yukawa (go)</A></TD><TD ><A HREF = "pair_yukawa_colloid.html">yukawa/colloid (go)</A></TD><TD ><A HREF = "pair_zbl.html">zbl (o)</A> 
+</TD></TR></TABLE></DIV>
+
+<P>These are additional pair styles in USER packages, which can be used
+if <A HREF = "Section_start.html#start_3">LAMMPS is built with the appropriate
+package</A>.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR ALIGN="center"><TD ><A HREF = "pair_awpmd.html">awpmd/cut</A></TD><TD ><A HREF = "pair_lj_soft.html">coul/cut/soft (o)</A></TD><TD ><A HREF = "pair_coul_diel.html">coul/diel (o)</A></TD><TD ><A HREF = "pair_lj_soft.html">coul/long/soft (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/cd (o)</A></TD><TD ><A HREF = "pair_edip.html">edip (o)</A></TD><TD ><A HREF = "pair_eff.html">eff/cut</A></TD><TD ><A HREF = "pair_gauss.html">gauss/cut</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_list.html">list</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/soft (o)</A></TD><TD ><A HREF = "pair_lj_soft.html">lj/cut/coul/cut/soft (o)</A></TD><TD ><A HREF = "pair_lj_soft.html">lj/cut/coul/long/soft (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/sf (go)</A></TD><TD ><A HREF = "pair_lj_soft.html">lj/cut/soft (o)</A></TD><TD ><A HREF = "pair_lj_soft.html">lj/cut/tip4p/long/soft (o)</A></TD><TD ><A HREF = "pair_sdk.html">lj/sdk (gko)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_sdk.html">lj/sdk/coul/long (go)</A></TD><TD ><A HREF = "pair_sdk.html">lj/sdk/coul/msm (o)</A></TD><TD ><A HREF = "pair_lj_sf.html">lj/sf (o)</A></TD><TD ><A HREF = "pair_meam_spline.html">meam/spline</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_meam_sw_spline.html">meam/sw/spline</A></TD><TD ><A HREF = "pair_quip.html">quip</A></TD><TD ><A HREF = "pair_reax_c.html">reax/c</A></TD><TD ><A HREF = "pair_sph_heatconduction.html">sph/heatconduction</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_sph_idealgas.html">sph/idealgas</A></TD><TD ><A HREF = "pair_sph_lj.html">sph/lj</A></TD><TD ><A HREF = "pair_sph_rhosum.html">sph/rhosum</A></TD><TD ><A HREF = "pair_sph_taitwater.html">sph/taitwater</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_sph_taitwater_morris.html">sph/taitwater/morris</A></TD><TD ><A HREF = "pair_srp.html">srp</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff/table (o)</A></TD><TD ><A HREF = "pair_thole.html">thole</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "pair_lj_soft.html">tip4p/long/soft (o)</A> 
+</TD></TR></TABLE></DIV>
+
+<HR>
+
+<H4>Bond_style potentials 
+</H4>
+<P>See the <A HREF = "bond_style.html">bond_style</A> command for an overview of bond
 potentials.  Click on the style itself for a full description.  Some
 of the styles have accelerated versions, which can be used if LAMMPS
-is built with the <a class="reference internal" href="Section_accelerate.html"><em>appropriate accelerated package</em></a>.  This is indicated by additional
+is built with the <A HREF = "Section_accelerate.html">appropriate accelerated
+package</A>.  This is indicated by additional
 letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
-KOKKOS, o = USER-OMP, t = OPT.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="28%" />
-<col width="25%" />
-<col width="22%" />
-<col width="25%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td><a class="reference internal" href="bond_none.html"><em>none</em></a></td>
-<td><a class="reference internal" href="bond_hybrid.html"><em>hybrid</em></a></td>
-<td><a class="reference internal" href="bond_class2.html"><em>class2 (o)</em></a></td>
-<td><a class="reference internal" href="bond_fene.html"><em>fene (ko)</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="bond_fene_expand.html"><em>fene/expand (o)</em></a></td>
-<td><a class="reference internal" href="bond_harmonic.html"><em>harmonic (ko)</em></a></td>
-<td><a class="reference internal" href="bond_morse.html"><em>morse (o)</em></a></td>
-<td><a class="reference internal" href="bond_nonlinear.html"><em>nonlinear (o)</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="bond_quartic.html"><em>quartic (o)</em></a></td>
-<td><a class="reference internal" href="bond_table.html"><em>table (o)</em></a></td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-</tr>
-</tbody>
-</table>
-<p>These are additional bond styles in USER packages, which can be used
-if <a class="reference internal" href="Section_start.html#start-3"><span>LAMMPS is built with the appropriate package</span></a>.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="46%" />
-<col width="54%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td><a class="reference internal" href="bond_harmonic_shift.html"><em>harmonic/shift (o)</em></a></td>
-<td><a class="reference internal" href="bond_harmonic_shift_cut.html"><em>harmonic/shift/cut (o)</em></a></td>
-</tr>
-</tbody>
-</table>
-</div>
-<hr class="docutils" />
-<div class="section" id="angle-style-potentials">
-<h2>3.10. Angle_style potentials<a class="headerlink" href="#angle-style-potentials" title="Permalink to this headline">¶</a></h2>
-<p>See the <a class="reference internal" href="angle_style.html"><em>angle_style</em></a> command for an overview of
+KOKKOS, o = USER-OMP, t = OPT.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR ALIGN="center"><TD ><A HREF = "bond_none.html">none</A></TD><TD ><A HREF = "bond_hybrid.html">hybrid</A></TD><TD ><A HREF = "bond_class2.html">class2 (o)</A></TD><TD ><A HREF = "bond_fene.html">fene (ko)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "bond_fene_expand.html">fene/expand (o)</A></TD><TD ><A HREF = "bond_harmonic.html">harmonic (ko)</A></TD><TD ><A HREF = "bond_morse.html">morse (o)</A></TD><TD ><A HREF = "bond_nonlinear.html">nonlinear (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "bond_quartic.html">quartic (o)</A></TD><TD ><A HREF = "bond_table.html">table (o)</A> 
+</TD></TR></TABLE></DIV>
+
+<P>These are additional bond styles in USER packages, which can be used
+if <A HREF = "Section_start.html#start_3">LAMMPS is built with the appropriate
+package</A>.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR ALIGN="center"><TD ><A HREF = "bond_harmonic_shift.html">harmonic/shift (o)</A></TD><TD ><A HREF = "bond_harmonic_shift_cut.html">harmonic/shift/cut (o)</A> 
+</TD></TR></TABLE></DIV>
+
+<HR>
+
+<H4>Angle_style potentials 
+</H4>
+<P>See the <A HREF = "angle_style.html">angle_style</A> command for an overview of
 angle potentials.  Click on the style itself for a full description.
 Some of the styles have accelerated versions, which can be used if
-LAMMPS is built with the <a class="reference internal" href="Section_accelerate.html"><em>appropriate accelerated package</em></a>.  This is indicated by additional
+LAMMPS is built with the <A HREF = "Section_accelerate.html">appropriate accelerated
+package</A>.  This is indicated by additional
 letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
-KOKKOS, o = USER-OMP, t = OPT.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="21%" />
-<col width="25%" />
-<col width="28%" />
-<col width="27%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td><a class="reference internal" href="angle_none.html"><em>none</em></a></td>
-<td><a class="reference internal" href="angle_hybrid.html"><em>hybrid</em></a></td>
-<td><a class="reference internal" href="angle_charmm.html"><em>charmm (ko)</em></a></td>
-<td><a class="reference internal" href="angle_class2.html"><em>class2 (o)</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="angle_cosine.html"><em>cosine (o)</em></a></td>
-<td><a class="reference internal" href="angle_cosine_delta.html"><em>cosine/delta (o)</em></a></td>
-<td><a class="reference internal" href="angle_cosine_periodic.html"><em>cosine/periodic (o)</em></a></td>
-<td><a class="reference internal" href="angle_cosine_squared.html"><em>cosine/squared (o)</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="angle_harmonic.html"><em>harmonic (ko)</em></a></td>
-<td><a class="reference internal" href="angle_table.html"><em>table (o)</em></a></td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-</tr>
-</tbody>
-</table>
-<p>These are additional angle styles in USER packages, which can be used
-if <a class="reference internal" href="Section_start.html#start-3"><span>LAMMPS is built with the appropriate package</span></a>.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="29%" />
-<col width="31%" />
-<col width="20%" />
-<col width="21%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td><a class="reference internal" href="angle_cosine_shift.html"><em>cosine/shift (o)</em></a></td>
-<td><a class="reference internal" href="angle_cosine_shift_exp.html"><em>cosine/shift/exp (o)</em></a></td>
-<td><a class="reference internal" href="angle_dipole.html"><em>dipole (o)</em></a></td>
-<td><a class="reference internal" href="angle_fourier.html"><em>fourier (o)</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="angle_fourier_simple.html"><em>fourier/simple (o)</em></a></td>
-<td><a class="reference internal" href="angle_quartic.html"><em>quartic (o)</em></a></td>
-<td><a class="reference internal" href="angle_sdk.html"><em>sdk</em></a></td>
-<td>&nbsp;</td>
-</tr>
-</tbody>
-</table>
-</div>
-<hr class="docutils" />
-<div class="section" id="dihedral-style-potentials">
-<h2>3.11. Dihedral_style potentials<a class="headerlink" href="#dihedral-style-potentials" title="Permalink to this headline">¶</a></h2>
-<p>See the <a class="reference internal" href="dihedral_style.html"><em>dihedral_style</em></a> command for an overview
+KOKKOS, o = USER-OMP, t = OPT.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR ALIGN="center"><TD ><A HREF = "angle_none.html">none</A></TD><TD ><A HREF = "angle_hybrid.html">hybrid</A></TD><TD ><A HREF = "angle_charmm.html">charmm (ko)</A></TD><TD ><A HREF = "angle_class2.html">class2 (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "angle_cosine.html">cosine (o)</A></TD><TD ><A HREF = "angle_cosine_delta.html">cosine/delta (o)</A></TD><TD ><A HREF = "angle_cosine_periodic.html">cosine/periodic (o)</A></TD><TD ><A HREF = "angle_cosine_squared.html">cosine/squared (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "angle_harmonic.html">harmonic (ko)</A></TD><TD ><A HREF = "angle_table.html">table (o)</A> 
+</TD></TR></TABLE></DIV>
+
+<P>These are additional angle styles in USER packages, which can be used
+if <A HREF = "Section_start.html#start_3">LAMMPS is built with the appropriate
+package</A>.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR ALIGN="center"><TD ><A HREF = "angle_cosine_shift.html">cosine/shift (o)</A></TD><TD ><A HREF = "angle_cosine_shift_exp.html">cosine/shift/exp (o)</A></TD><TD ><A HREF = "angle_dipole.html">dipole (o)</A></TD><TD ><A HREF = "angle_fourier.html">fourier (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "angle_fourier_simple.html">fourier/simple (o)</A></TD><TD ><A HREF = "angle_quartic.html">quartic (o)</A></TD><TD ><A HREF = "angle_sdk.html">sdk</A> 
+</TD></TR></TABLE></DIV>
+
+<HR>
+
+<H4>Dihedral_style potentials 
+</H4>
+<P>See the <A HREF = "dihedral_style.html">dihedral_style</A> command for an overview
 of dihedral potentials.  Click on the style itself for a full
 description.  Some of the styles have accelerated versions, which can
-be used if LAMMPS is built with the <a class="reference internal" href="Section_accelerate.html"><em>appropriate accelerated package</em></a>.  This is indicated by additional
+be used if LAMMPS is built with the <A HREF = "Section_accelerate.html">appropriate accelerated
+package</A>.  This is indicated by additional
 letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
-KOKKOS, o = USER-OMP, t = OPT.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="25%" />
-<col width="21%" />
-<col width="32%" />
-<col width="22%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td><a class="reference internal" href="dihedral_none.html"><em>none</em></a></td>
-<td><a class="reference internal" href="dihedral_hybrid.html"><em>hybrid</em></a></td>
-<td><a class="reference internal" href="dihedral_charmm.html"><em>charmm (ko)</em></a></td>
-<td><a class="reference internal" href="dihedral_class2.html"><em>class2 (o)</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="dihedral_harmonic.html"><em>harmonic (o)</em></a></td>
-<td><a class="reference internal" href="dihedral_helix.html"><em>helix (o)</em></a></td>
-<td><a class="reference internal" href="dihedral_multi_harmonic.html"><em>multi/harmonic (o)</em></a></td>
-<td><a class="reference internal" href="dihedral_opls.html"><em>opls (ko)</em></a></td>
-</tr>
-</tbody>
-</table>
-<p>These are additional dihedral styles in USER packages, which can be
-used if <a class="reference internal" href="Section_start.html#start-3"><span>LAMMPS is built with the appropriate package</span></a>.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="31%" />
-<col width="21%" />
-<col width="24%" />
-<col width="24%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td><a class="reference internal" href="dihedral_cosine_shift_exp.html"><em>cosine/shift/exp (o)</em></a></td>
-<td><a class="reference internal" href="dihedral_fourier.html"><em>fourier (o)</em></a></td>
-<td><a class="reference internal" href="dihedral_nharmonic.html"><em>nharmonic (o)</em></a></td>
-<td><a class="reference internal" href="dihedral_quadratic.html"><em>quadratic (o)</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="dihedral_table.html"><em>table (o)</em></a></td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-</tr>
-</tbody>
-</table>
-</div>
-<hr class="docutils" />
-<div class="section" id="improper-style-potentials">
-<h2>3.12. Improper_style potentials<a class="headerlink" href="#improper-style-potentials" title="Permalink to this headline">¶</a></h2>
-<p>See the <a class="reference internal" href="improper_style.html"><em>improper_style</em></a> command for an overview
+KOKKOS, o = USER-OMP, t = OPT.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR ALIGN="center"><TD ><A HREF = "dihedral_none.html">none</A></TD><TD ><A HREF = "dihedral_hybrid.html">hybrid</A></TD><TD ><A HREF = "dihedral_charmm.html">charmm (ko)</A></TD><TD ><A HREF = "dihedral_class2.html">class2 (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "dihedral_harmonic.html">harmonic (o)</A></TD><TD ><A HREF = "dihedral_helix.html">helix (o)</A></TD><TD ><A HREF = "dihedral_multi_harmonic.html">multi/harmonic (o)</A></TD><TD ><A HREF = "dihedral_opls.html">opls (ko)</A> 
+</TD></TR></TABLE></DIV>
+
+<P>These are additional dihedral styles in USER packages, which can be
+used if <A HREF = "Section_start.html#start_3">LAMMPS is built with the appropriate
+package</A>.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR ALIGN="center"><TD ><A HREF = "dihedral_cosine_shift_exp.html">cosine/shift/exp (o)</A></TD><TD ><A HREF = "dihedral_fourier.html">fourier (o)</A></TD><TD ><A HREF = "dihedral_nharmonic.html">nharmonic (o)</A></TD><TD ><A HREF = "dihedral_quadratic.html">quadratic (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "dihedral_table.html">table (o)</A> 
+</TD></TR></TABLE></DIV>
+
+<HR>
+
+<H4>Improper_style potentials 
+</H4>
+<P>See the <A HREF = "improper_style.html">improper_style</A> command for an overview
 of improper potentials.  Click on the style itself for a full
 description.  Some of the styles have accelerated versions, which can
-be used if LAMMPS is built with the <a class="reference internal" href="Section_accelerate.html"><em>appropriate accelerated package</em></a>.  This is indicated by additional
+be used if LAMMPS is built with the <A HREF = "Section_accelerate.html">appropriate accelerated
+package</A>.  This is indicated by additional
 letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
-KOKKOS, o = USER-OMP, t = OPT.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="27%" />
-<col width="27%" />
-<col width="24%" />
-<col width="22%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td><a class="reference internal" href="improper_none.html"><em>none</em></a></td>
-<td><a class="reference internal" href="improper_hybrid.html"><em>hybrid</em></a></td>
-<td><a class="reference internal" href="improper_class2.html"><em>class2 (o)</em></a></td>
-<td><a class="reference internal" href="improper_cvff.html"><em>cvff (o)</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="improper_harmonic.html"><em>harmonic (ko)</em></a></td>
-<td><a class="reference internal" href="improper_umbrella.html"><em>umbrella (o)</em></a></td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-</tr>
-</tbody>
-</table>
-<p>These are additional improper styles in USER packages, which can be
-used if <a class="reference internal" href="Section_start.html#start-3"><span>LAMMPS is built with the appropriate package</span></a>.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="33%" />
-<col width="36%" />
-<col width="31%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td><a class="reference internal" href="improper_cossq.html"><em>cossq (o)</em></a></td>
-<td><a class="reference internal" href="improper_fourier.html"><em>fourier (o)</em></a></td>
-<td><a class="reference internal" href="improper_ring.html"><em>ring (o)</em></a></td>
-</tr>
-</tbody>
-</table>
-</div>
-<hr class="docutils" />
-<div class="section" id="kspace-solvers">
-<h2>3.13. Kspace solvers<a class="headerlink" href="#kspace-solvers" title="Permalink to this headline">¶</a></h2>
-<p>See the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command for an overview of
+KOKKOS, o = USER-OMP, t = OPT.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR ALIGN="center"><TD ><A HREF = "improper_none.html">none</A></TD><TD ><A HREF = "improper_hybrid.html">hybrid</A></TD><TD ><A HREF = "improper_class2.html">class2 (o)</A></TD><TD ><A HREF = "improper_cvff.html">cvff (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "improper_harmonic.html">harmonic (ko)</A></TD><TD ><A HREF = "improper_umbrella.html">umbrella (o)</A> 
+</TD></TR></TABLE></DIV>
+
+<P>These are additional improper styles in USER packages, which can be
+used if <A HREF = "Section_start.html#start_3">LAMMPS is built with the appropriate
+package</A>.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR ALIGN="center"><TD ><A HREF = "improper_cossq.html">cossq (o)</A></TD><TD ><A HREF = "improper_fourier.html">fourier (o)</A></TD><TD ><A HREF = "improper_ring.html">ring (o)</A> 
+</TD></TR></TABLE></DIV>
+
+<HR>
+
+<H4>Kspace solvers 
+</H4>
+<P>See the <A HREF = "kspace_style.html">kspace_style</A> command for an overview of
 Kspace solvers.  Click on the style itself for a full description.
 Some of the styles have accelerated versions, which can be used if
-LAMMPS is built with the <a class="reference internal" href="Section_accelerate.html"><em>appropriate accelerated package</em></a>.  This is indicated by additional
+LAMMPS is built with the <A HREF = "Section_accelerate.html">appropriate accelerated
+package</A>.  This is indicated by additional
 letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
-KOKKOS, o = USER-OMP, t = OPT.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="26%" />
-<col width="24%" />
-<col width="23%" />
-<col width="27%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td><a class="reference internal" href="kspace_style.html"><em>ewald (o)</em></a></td>
-<td><a class="reference internal" href="kspace_style.html"><em>ewald/disp</em></a></td>
-<td><a class="reference internal" href="kspace_style.html"><em>msm (o)</em></a></td>
-<td><a class="reference internal" href="kspace_style.html"><em>msm/cg (o)</em></a></td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="kspace_style.html"><em>pppm (cgo)</em></a></td>
-<td><a class="reference internal" href="kspace_style.html"><em>pppm/cg (o)</em></a></td>
-<td><a class="reference internal" href="kspace_style.html"><em>pppm/disp</em></a></td>
-<td><a class="reference internal" href="kspace_style.html"><em>pppm/disp/tip4p</em></a></td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="kspace_style.html"><em>pppm/tip4p (o)</em></a></td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-</tr>
-</tbody>
-</table>
-</div>
-</div>
+KOKKOS, o = USER-OMP, t = OPT.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR ALIGN="center"><TD ><A HREF = "kspace_style.html">ewald (o)</A></TD><TD ><A HREF = "kspace_style.html">ewald/disp</A></TD><TD ><A HREF = "kspace_style.html">msm (o)</A></TD><TD ><A HREF = "kspace_style.html">msm/cg (o)</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "kspace_style.html">pppm (cgo)</A></TD><TD ><A HREF = "kspace_style.html">pppm/cg (o)</A></TD><TD ><A HREF = "kspace_style.html">pppm/disp</A></TD><TD ><A HREF = "kspace_style.html">pppm/disp/tip4p</A></TD></TR>
+<TR ALIGN="center"><TD ><A HREF = "kspace_style.html">pppm/tip4p (o)</A> 
+</TD></TR></TABLE></DIV>
 
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-  <div class="section" id="errors">
-<h1>12. Errors<a class="headerlink" href="#errors" title="Permalink to this headline">¶</a></h1>
-<p>This section describes the errors you can encounter when using LAMMPS,
-either conceptually, or as printed out by the program.</p>
-<div class="line-block">
-<div class="line">12.1 <a class="reference internal" href="#err-1"><span>Common problems</span></a></div>
-<div class="line">12.2 <a class="reference internal" href="#err-2"><span>Reporting bugs</span></a></div>
-<div class="line">12.3 <a class="reference internal" href="#err-3"><span>Error &amp; warning messages</span></a></div>
-<div class="line"><br /></div>
-</div>
-<div class="section" id="common-problems">
-<span id="err-1"></span><h2>12.1. Common problems<a class="headerlink" href="#common-problems" title="Permalink to this headline">¶</a></h2>
-<p>If two LAMMPS runs do not produce the same answer on different
+
+
+<HR>
+
+<H3>12. Errors 
+</H3>
+<P>This section describes the errors you can encounter when using LAMMPS,
+either conceptually, or as printed out by the program.
+</P>
+12.1 <A HREF = "#err_1">Common problems</A><BR>
+12.2 <A HREF = "#err_2">Reporting bugs</A><BR>
+12.3 <A HREF = "#err_3">Error & warning messages</A> <BR>
+
+<HR>
+
+<HR>
+
+<A NAME = "err_1"></A><H4>12.1 Common problems 
+</H4>
+<P>If two LAMMPS runs do not produce the same answer on different
 machines or different numbers of processors, this is typically not a
 bug.  In theory you should get identical answers on any number of
 processors and on any machine.  In practice, numerical round-off can
 cause slight differences and eventual divergence of molecular dynamics
 phase space trajectories within a few 100s or few 1000s of timesteps.
 However, the statistical properties of the two runs (e.g. average
-energy or temperature) should still be the same.</p>
-<p>If the <a class="reference internal" href="velocity.html"><em>velocity</em></a> command is used to set initial atom
+energy or temperature) should still be the same.
+</P>
+<P>If the <A HREF = "velocity.html">velocity</A> command is used to set initial atom
 velocities, a particular atom can be assigned a different velocity
 when the problem is run on a different number of processors or on
 different machines.  If this happens, the phase space trajectories of
 the two simulations will rapidly diverge.  See the discussion of the
-<em>loop</em> option in the <a class="reference internal" href="velocity.html"><em>velocity</em></a> command for details and
-options that avoid this issue.</p>
-<p>Similarly, the <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command generates a
+<I>loop</I> option in the <A HREF = "velocity.html">velocity</A> command for details and
+options that avoid this issue.
+</P>
+<P>Similarly, the <A HREF = "create_atoms.html">create_atoms</A> command generates a
 lattice of atoms.  For the same physical system, the ordering and
 numbering of atoms by atom ID may be different depending on the number
-of processors.</p>
-<p>Some commands use random number generators which may be setup to
+of processors.
+</P>
+<P>Some commands use random number generators which may be setup to
 produce different random number streams on each processor and hence
 will produce different effects when run on different numbers of
-processors.  A commonly-used example is the <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> command for thermostatting.</p>
-<p>A LAMMPS simulation typically has two stages, setup and run.  Most
+processors.  A commonly-used example is the <A HREF = "fix_langevin.html">fix
+langevin</A> command for thermostatting.
+</P>
+<P>A LAMMPS simulation typically has two stages, setup and run.  Most
 LAMMPS errors are detected at setup time; others like a bond
-stretching too far may not occur until the middle of a run.</p>
-<p>LAMMPS tries to flag errors and print informative error messages so
+stretching too far may not occur until the middle of a run.
+</P>
+<P>LAMMPS tries to flag errors and print informative error messages so
 you can fix the problem.  Of course, LAMMPS cannot figure out your
 physics or numerical mistakes, like choosing too big a timestep,
 specifying erroneous force field coefficients, or putting 2 atoms on
-top of each other!  If you run into errors that LAMMPS doesn&#8217;t catch
+top of each other!  If you run into errors that LAMMPS doesn't catch
 that you think it should flag, please send an email to the
-<a class="reference external" href="http://lammps.sandia.gov/authors.html">developers</a>.</p>
-<p>If you get an error message about an invalid command in your input
+<A HREF = "http://lammps.sandia.gov/authors.html">developers</A>.
+</P>
+<P>If you get an error message about an invalid command in your input
 script, you can determine what command is causing the problem by
-looking in the log.lammps file or using the <a class="reference internal" href="echo.html"><em>echo command</em></a>
-to see it on the screen.  If you get an error like &#8220;Invalid ...
-style&#8221;, with ... being fix, compute, pair, etc, it means that you
+looking in the log.lammps file or using the <A HREF = "echo.html">echo command</A>
+to see it on the screen.  If you get an error like "Invalid ...
+style", with ... being fix, compute, pair, etc, it means that you
 mistyped the style name or that the command is part of an optional
 package which was not compiled into your executable.  The list of
-available styles in your executable can be listed by using <a class="reference internal" href="Section_start.html#start-7"><span>the -h command-line argument</span></a>.  The installation
-and compilation of optional packages is explained in the <a class="reference internal" href="Section_start.html#start-3"><span>installation instructions</span></a>.</p>
-<p>For a given command, LAMMPS expects certain arguments in a specified
+available styles in your executable can be listed by using <A HREF = "Section_start.html#start_7">the -h
+command-line argument</A>.  The installation
+and compilation of optional packages is explained in the <A HREF = "Section_start.html#start_3">installation
+instructions</A>.
+</P>
+<P>For a given command, LAMMPS expects certain arguments in a specified
 order.  If you mess this up, LAMMPS will often flag the error, but it
 may also simply read a bogus argument and assign a value that is
-valid, but not what you wanted.  E.g. trying to read the string &#8220;abc&#8221;
+valid, but not what you wanted.  E.g. trying to read the string "abc"
 as an integer value of 0.  Careful reading of the associated doc page
 for the command should allow you to fix these problems.  Note that
 some commands allow for variables to be specified in place of numeric
 constants so that the value can be evaluated and change over the
-course of a run.  This is typically done with the syntax <em>v_name</em> for
+course of a run.  This is typically done with the syntax <I>v_name</I> for
 a parameter, where name is the name of the variable.  This is only
-allowed if the command documentation says it is.</p>
-<p>Generally, LAMMPS will print a message to the screen and logfile and
+allowed if the command documentation says it is.
+</P>
+<P>Generally, LAMMPS will print a message to the screen and logfile and
 exit gracefully when it encounters a fatal error.  Sometimes it will
 print a WARNING to the screen and logfile and continue on; you can
 decide if the WARNING is important or not.  A WARNING message that is
 generated in the middle of a run is only printed to the screen, not to
 the logfile, to avoid cluttering up thermodynamic output.  If LAMMPS
 crashes or hangs without spitting out an error message first then it
-could be a bug (see <a class="reference internal" href="#err-2"><span>this section</span></a>) or one of the following
-cases:</p>
-<p>LAMMPS runs in the available memory a processor allows to be
+could be a bug (see <A HREF = "#err_2">this section</A>) or one of the following
+cases:
+</P>
+<P>LAMMPS runs in the available memory a processor allows to be
 allocated.  Most reasonable MD runs are compute limited, not memory
-limited, so this shouldn&#8217;t be a bottleneck on most platforms.  Almost
-all large memory allocations in the code are done via C-style malloc&#8217;s
+limited, so this shouldn't be a bottleneck on most platforms.  Almost
+all large memory allocations in the code are done via C-style malloc's
 which will generate an error message if you run out of memory.
-Smaller chunks of memory are allocated via C++ &#8220;new&#8221; statements.  If
+Smaller chunks of memory are allocated via C++ "new" statements.  If
 you are unlucky you could run out of memory just when one of these
 small requests is made, in which case the code will crash or hang (in
-parallel), since LAMMPS doesn&#8217;t trap on those errors.</p>
-<p>Illegal arithmetic can cause LAMMPS to run slow or crash.  This is
+parallel), since LAMMPS doesn't trap on those errors.
+</P>
+<P>Illegal arithmetic can cause LAMMPS to run slow or crash.  This is
 typically due to invalid physics and numerics that your simulation is
 computing.  If you see wild thermodynamic values or NaN values in your
 LAMMPS output, something is wrong with your simulation.  If you
 suspect this is happening, it is a good idea to print out
 thermodynamic info frequently (e.g. every timestep) via the
-<a class="reference internal" href="thermo.html"><em>thermo</em></a> so you can monitor what is happening.
+<A HREF = "thermo.html">thermo</A> so you can monitor what is happening.
 Visualizing the atom movement is also a good idea to insure your model
-is behaving as you expect.</p>
-<p>In parallel, one way LAMMPS can hang is due to how different MPI
+is behaving as you expect.
+</P>
+<P>In parallel, one way LAMMPS can hang is due to how different MPI
 implementations handle buffering of messages.  If the code hangs
 without an error message, it may be that you need to specify an MPI
 setting or two (usually via an environment variable) to enable
-buffering or boost the sizes of messages that can be buffered.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="reporting-bugs">
-<span id="err-2"></span><h2>12.2. Reporting bugs<a class="headerlink" href="#reporting-bugs" title="Permalink to this headline">¶</a></h2>
-<p>If you are confident that you have found a bug in LAMMPS, follow these
-steps.</p>
-<p>Check the <a class="reference external" href="http://lammps.sandia.gov/bug.html">New features and bug fixes</a> section of the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW site</a> to see if the bug has already been reported or fixed or the
-<a class="reference external" href="http://lammps.sandia.gov/unbug.html">Unfixed bug</a> to see if a fix is
-pending.</p>
-<p>Check the <a class="reference external" href="http://lammps.sandia.gov/mail.html">mailing list</a>
-to see if it has been discussed before.</p>
-<p>If not, send an email to the mailing list describing the problem with
+buffering or boost the sizes of messages that can be buffered.
+</P>
+<HR>
+
+<A NAME = "err_2"></A><H4>12.2 Reporting bugs 
+</H4>
+<P>If you are confident that you have found a bug in LAMMPS, follow these
+steps.
+</P>
+<P>Check the <A HREF = "http://lammps.sandia.gov/bug.html">New features and bug
+fixes</A> section of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW
+site</A> to see if the bug has already been reported or fixed or the
+<A HREF = "http://lammps.sandia.gov/unbug.html">Unfixed bug</A> to see if a fix is
+pending.
+</P>
+<P>Check the <A HREF = "http://lammps.sandia.gov/mail.html">mailing list</A>
+to see if it has been discussed before.
+</P>
+<P>If not, send an email to the mailing list describing the problem with
 any ideas you have as to what is causing it or where in the code the
 problem might be.  The developers will ask for more info if needed,
-such as an input script or data files.</p>
-<p>The most useful thing you can do to help us fix the bug is to isolate
+such as an input script or data files.
+</P>
+<P>The most useful thing you can do to help us fix the bug is to isolate
 the problem.  Run it on the smallest number of atoms and fewest number
 of processors and with the simplest input script that reproduces the
 bug and try to identify what command or combination of commands is
-causing the problem.</p>
-<p>As a last resort, you can send an email directly to the
-<a class="reference external" href="http://lammps.sandia.gov/authors.html">developers</a>.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="error-warning-messages">
-<span id="err-3"></span><h2>12.3. Error &amp; warning messages<a class="headerlink" href="#error-warning-messages" title="Permalink to this headline">¶</a></h2>
-<p>These are two alphabetic lists of the <a class="reference internal" href="#error"><span>ERROR</span></a> and
-<a class="reference internal" href="#warn"><span>WARNING</span></a> messages LAMMPS prints out and the reason why.  If the
+causing the problem.
+</P>
+<P>As a last resort, you can send an email directly to the
+<A HREF = "http://lammps.sandia.gov/authors.html">developers</A>.
+</P>
+<HR>
+
+<H4><A NAME = "err_3"></A>12.3 Error & warning messages 
+</H4>
+<P>These are two alphabetic lists of the <A HREF = "#error">ERROR</A> and
+<A HREF = "#warn">WARNING</A> messages LAMMPS prints out and the reason why.  If the
 explanation here is not sufficient, the documentation for the
-offending command may help.
+offending command may help.  
 Error and warning messages also list the source file and line number
-where the error was generated.  For example, this message</p>
-<p>ERROR: Illegal velocity command (velocity.cpp:78)</p>
-<p>means that line #78 in the file src/velocity.cpp generated the error.
-Looking in the source code may help you figure out what went wrong.</p>
-<p>Note that error messages from <a class="reference internal" href="Section_start.html#start-3"><span>user-contributed packages</span></a> are not listed here.  If such an
-error occurs and is not self-explanatory, you&#8217;ll need to look in the
-source code or contact the author of the package.</p>
-</div>
-<div class="section" id="error">
-<span id="id2"></span><h2>12.4. Errors:<a class="headerlink" href="#error" title="Permalink to this headline">¶</a></h2>
-<dl class="docutils">
-<dt><em>1-3 bond count is inconsistent</em></dt>
-<dd>An inconsistency was detected when computing the number of 1-3
+where the error was generated.  For example, this message
+</P>
+<P>ERROR: Illegal velocity command (velocity.cpp:78)
+</P>
+<P>means that line #78 in the file src/velocity.cpp generated the error.
+Looking in the source code may help you figure out what went wrong.
+</P>
+<P>Note that error messages from <A HREF = "Section_start.html#start_3">user-contributed
+packages</A> are not listed here.  If such an
+error occurs and is not self-explanatory, you'll need to look in the
+source code or contact the author of the package.
+</P>
+<H4><A NAME = "error"></A>Errors: 
+</H4>
+<DL>
+
+<DT><I>1-3 bond count is inconsistent</I> 
+
+<DD>An inconsistency was detected when computing the number of 1-3
 neighbors for each atom.  This likely means something is wrong with
-the bond topologies you have defined.</dd>
-<dt><em>1-4 bond count is inconsistent</em></dt>
-<dd>An inconsistency was detected when computing the number of 1-4
+the bond topologies you have defined. 
+
+<DT><I>1-4 bond count is inconsistent</I> 
+
+<DD>An inconsistency was detected when computing the number of 1-4
 neighbors for each atom.  This likely means something is wrong with
-the bond topologies you have defined.</dd>
-<dt><em>Accelerator sharing is not currently supported on system</em></dt>
-<dd>Multiple MPI processes cannot share the accelerator on your
+the bond topologies you have defined. 
+
+<DT><I>Accelerator sharing is not currently supported on system</I> 
+
+<DD>Multiple MPI processes cannot share the accelerator on your
 system. For NVIDIA GPUs, see the nvidia-smi command to change this
-setting.</dd>
-<dt><em>All angle coeffs are not set</em></dt>
-<dd>All angle coefficients must be set in the data file or by the
-angle_coeff command before running a simulation.</dd>
-<dt><em>All atoms of a swapped type must have the same charge.</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>All bond coeffs are not set</em></dt>
-<dd>All bond coefficients must be set in the data file or by the
-bond_coeff command before running a simulation.</dd>
-<dt><em>All dihedral coeffs are not set</em></dt>
-<dd>All dihedral coefficients must be set in the data file or by the
-dihedral_coeff command before running a simulation.</dd>
-<dt><em>All improper coeffs are not set</em></dt>
-<dd>All improper coefficients must be set in the data file or by the
-improper_coeff command before running a simulation.</dd>
-<dt><em>All masses are not set</em></dt>
-<dd>For atom styles that define masses for each atom type, all masses must
+setting. 
+
+<DT><I>All angle coeffs are not set</I> 
+
+<DD>All angle coefficients must be set in the data file or by the
+angle_coeff command before running a simulation. 
+
+<DT><I>All atoms of a swapped type must have the same charge.</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>All bond coeffs are not set</I> 
+
+<DD>All bond coefficients must be set in the data file or by the
+bond_coeff command before running a simulation. 
+
+<DT><I>All dihedral coeffs are not set</I> 
+
+<DD>All dihedral coefficients must be set in the data file or by the
+dihedral_coeff command before running a simulation. 
+
+<DT><I>All improper coeffs are not set</I> 
+
+<DD>All improper coefficients must be set in the data file or by the
+improper_coeff command before running a simulation. 
+
+<DT><I>All masses are not set</I> 
+
+<DD>For atom styles that define masses for each atom type, all masses must
 be set in the data file or by the mass command before running a
 simulation.  They must also be set before using the velocity
-command.</dd>
-<dt><em>All mol IDs should be set for fix gcmc group atoms</em></dt>
-<dd>The molecule flag is on, yet not all molecule ids in the fix group
+command. 
+
+<DT><I>All mol IDs should be set for fix gcmc group atoms</I> 
+
+<DD>The molecule flag is on, yet not all molecule ids in the fix group
 have been set to non-zero positive values by the user. This is an
 error since all atoms in the fix gcmc group are eligible for deletion,
-rotation, and translation and therefore must have valid molecule ids.</dd>
-<dt><em>All pair coeffs are not set</em></dt>
-<dd>All pair coefficients must be set in the data file or by the
-pair_coeff command before running a simulation.</dd>
-<dt><em>All read_dump x,y,z fields must be specified for scaled, triclinic coords</em></dt>
-<dd>For triclinic boxes and scaled coordinates you must specify all 3 of
+rotation, and translation and therefore must have valid molecule ids. 
+
+<DT><I>All pair coeffs are not set</I> 
+
+<DD>All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation. 
+
+<DT><I>All read_dump x,y,z fields must be specified for scaled, triclinic coords</I> 
+
+<DD>For triclinic boxes and scaled coordinates you must specify all 3 of
 the x,y,z fields, else LAMMPS cannot reconstruct the unscaled
-coordinates.</dd>
-<dt><em>All universe/uloop variables must have same # of values</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>All variables in next command must be same style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Angle atom missing in delete_bonds</em></dt>
-<dd>The delete_bonds command cannot find one or more atoms in a particular
+coordinates. 
+
+<DT><I>All universe/uloop variables must have same # of values</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>All variables in next command must be same style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Angle atom missing in delete_bonds</I> 
+
+<DD>The delete_bonds command cannot find one or more atoms in a particular
 angle on a particular processor.  The pairwise cutoff is too short or
-the atoms are too far apart to make a valid angle.</dd>
-<dt><em>Angle atom missing in set command</em></dt>
-<dd>The set command cannot find one or more atoms in a particular angle on
+the atoms are too far apart to make a valid angle. 
+
+<DT><I>Angle atom missing in set command</I> 
+
+<DD>The set command cannot find one or more atoms in a particular angle on
 a particular processor.  The pairwise cutoff is too short or the atoms
-are too far apart to make a valid angle.</dd>
-<dt><em>Angle atoms %d %d %d missing on proc %d at step %ld</em></dt>
-<dd>One or more of 3 atoms needed to compute a particular angle are
+are too far apart to make a valid angle. 
+
+<DT><I>Angle atoms %d %d %d missing on proc %d at step %ld</I> 
+
+<DD>One or more of 3 atoms needed to compute a particular angle are
 missing on this processor.  Typically this is because the pairwise
 cutoff is set too short or the angle has blown apart and an atom is
-too far away.</dd>
-<dt><em>Angle atoms missing on proc %d at step %ld</em></dt>
-<dd>One or more of 3 atoms needed to compute a particular angle are
+too far away. 
+
+<DT><I>Angle atoms missing on proc %d at step %ld</I> 
+
+<DD>One or more of 3 atoms needed to compute a particular angle are
 missing on this processor.  Typically this is because the pairwise
 cutoff is set too short or the angle has blown apart and an atom is
-too far away.</dd>
-<dt><em>Angle coeff for hybrid has invalid style</em></dt>
-<dd>Angle style hybrid uses another angle style as one of its
+too far away. 
+
+<DT><I>Angle coeff for hybrid has invalid style</I> 
+
+<DD>Angle style hybrid uses another angle style as one of its
 coefficients.  The angle style used in the angle_coeff command or read
-from a restart file is not recognized.</dd>
-<dt><em>Angle coeffs are not set</em></dt>
-<dd>No angle coefficients have been assigned in the data file or via the
-angle_coeff command.</dd>
-<dt><em>Angle extent &gt; half of periodic box length</em></dt>
-<dd>This error was detected by the neigh_modify check yes setting.  It is
+from a restart file is not recognized. 
+
+<DT><I>Angle coeffs are not set</I> 
+
+<DD>No angle coefficients have been assigned in the data file or via the
+angle_coeff command. 
+
+<DT><I>Angle extent > half of periodic box length</I> 
+
+<DD>This error was detected by the neigh_modify check yes setting.  It is
 an error because the angle atoms are so far apart it is ambiguous how
-it should be defined.</dd>
-<dt><em>Angle potential must be defined for SHAKE</em></dt>
-<dd>When shaking angles, an angle_style potential must be used.</dd>
-<dt><em>Angle style hybrid cannot have hybrid as an argument</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Angle style hybrid cannot have none as an argument</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Angle style hybrid cannot use same angle style twice</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Angle table must range from 0 to 180 degrees</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Angle table parameters did not set N</em></dt>
-<dd>List of angle table parameters must include N setting.</dd>
-<dt><em>Angle_coeff command before angle_style is defined</em></dt>
-<dd>Coefficients cannot be set in the data file or via the angle_coeff
-command until an angle_style has been assigned.</dd>
-<dt><em>Angle_coeff command before simulation box is defined</em></dt>
-<dd>The angle_coeff command cannot be used before a read_data,
-read_restart, or create_box command.</dd>
-<dt><em>Angle_coeff command when no angles allowed</em></dt>
-<dd>The chosen atom style does not allow for angles to be defined.</dd>
-<dt><em>Angle_style command when no angles allowed</em></dt>
-<dd>The chosen atom style does not allow for angles to be defined.</dd>
-<dt><em>Angles assigned incorrectly</em></dt>
-<dd>Angles read in from the data file were not assigned correctly to
+it should be defined. 
+
+<DT><I>Angle potential must be defined for SHAKE</I> 
+
+<DD>When shaking angles, an angle_style potential must be used. 
+
+<DT><I>Angle style hybrid cannot have hybrid as an argument</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Angle style hybrid cannot have none as an argument</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Angle style hybrid cannot use same angle style twice</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Angle table must range from 0 to 180 degrees</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Angle table parameters did not set N</I> 
+
+<DD>List of angle table parameters must include N setting. 
+
+<DT><I>Angle_coeff command before angle_style is defined</I> 
+
+<DD>Coefficients cannot be set in the data file or via the angle_coeff
+command until an angle_style has been assigned. 
+
+<DT><I>Angle_coeff command before simulation box is defined</I> 
+
+<DD>The angle_coeff command cannot be used before a read_data,
+read_restart, or create_box command. 
+
+<DT><I>Angle_coeff command when no angles allowed</I> 
+
+<DD>The chosen atom style does not allow for angles to be defined. 
+
+<DT><I>Angle_style command when no angles allowed</I> 
+
+<DD>The chosen atom style does not allow for angles to be defined. 
+
+<DT><I>Angles assigned incorrectly</I> 
+
+<DD>Angles read in from the data file were not assigned correctly to
 atoms.  This means there is something invalid about the topology
-definitions.</dd>
-<dt><em>Angles defined but no angle types</em></dt>
-<dd>The data file header lists angles but no angle types.</dd>
-<dt><em>Append boundary must be shrink/minimum</em></dt>
-<dd>The boundary style of the face where atoms are added
-must be of type m (shrink/minimum).</dd>
-<dt><em>Arccos of invalid value in variable formula</em></dt>
-<dd>Argument of arccos() must be between -1 and 1.</dd>
-<dt><em>Arcsin of invalid value in variable formula</em></dt>
-<dd>Argument of arcsin() must be between -1 and 1.</dd>
-<dt><em>Assigning body parameters to non-body atom</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Assigning ellipsoid parameters to non-ellipsoid atom</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Assigning line parameters to non-line atom</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Assigning tri parameters to non-tri atom</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Atom ID is negative</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Atom ID is too big</em></dt>
-<dd>The limit on atom IDs is set by the SMALLBIG, BIGBIG, SMALLSMALL
+definitions. 
+
+<DT><I>Angles defined but no angle types</I> 
+
+<DD>The data file header lists angles but no angle types. 
+
+<DT><I>Append boundary must be shrink/minimum</I> 
+
+<DD>The boundary style of the face where atoms are added
+must be of type m (shrink/minimum). 
+
+<DT><I>Arccos of invalid value in variable formula</I> 
+
+<DD>Argument of arccos() must be between -1 and 1. 
+
+<DT><I>Arcsin of invalid value in variable formula</I> 
+
+<DD>Argument of arcsin() must be between -1 and 1. 
+
+<DT><I>Assigning body parameters to non-body atom</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Assigning ellipsoid parameters to non-ellipsoid atom</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Assigning line parameters to non-line atom</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Assigning tri parameters to non-tri atom</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Atom ID is negative</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Atom ID is too big</I> 
+
+<DD>The limit on atom IDs is set by the SMALLBIG, BIGBIG, SMALLSMALL
 setting in your Makefile.  See Section_start 2.2 of the manual for
-more details.</dd>
-<dt><em>Atom ID is zero</em></dt>
-<dd>Either all atoms IDs must be zero or none of them.</dd>
-<dt><em>Atom IDs must be consecutive for velocity create loop all</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Atom IDs must be used for molecular systems</em></dt>
-<dd>Atom IDs are used to identify and find partner atoms in bonds.</dd>
-<dt><em>Atom count changed in fix neb</em></dt>
-<dd>This is not allowed in a NEB calculation.</dd>
-<dt><em>Atom count is inconsistent, cannot write data file</em></dt>
-<dd>The sum of atoms across processors does not equal the global number
-of atoms.  Probably some atoms have been lost.</dd>
-<dt><em>Atom count is inconsistent, cannot write restart file</em></dt>
-<dd>Sum of atoms across processors does not equal initial total count.
-This is probably because you have lost some atoms.</dd>
-<dt><em>Atom in too many rigid bodies - boost MAXBODY</em></dt>
-<dd>Fix poems has a parameter MAXBODY (in fix_poems.cpp) which determines
+more details. 
+
+<DT><I>Atom ID is zero</I> 
+
+<DD>Either all atoms IDs must be zero or none of them. 
+
+<DT><I>Atom IDs must be consecutive for velocity create loop all</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Atom IDs must be used for molecular systems</I> 
+
+<DD>Atom IDs are used to identify and find partner atoms in bonds. 
+
+<DT><I>Atom count changed in fix neb</I> 
+
+<DD>This is not allowed in a NEB calculation. 
+
+<DT><I>Atom count is inconsistent, cannot write data file</I> 
+
+<DD>The sum of atoms across processors does not equal the global number
+of atoms.  Probably some atoms have been lost. 
+
+<DT><I>Atom count is inconsistent, cannot write restart file</I> 
+
+<DD>Sum of atoms across processors does not equal initial total count.
+This is probably because you have lost some atoms. 
+
+<DT><I>Atom in too many rigid bodies - boost MAXBODY</I> 
+
+<DD>Fix poems has a parameter MAXBODY (in fix_poems.cpp) which determines
 the maximum number of rigid bodies a single atom can belong to (i.e. a
-multibody joint).  The bodies you have defined exceed this limit.</dd>
-<dt><em>Atom sort did not operate correctly</em></dt>
-<dd>This is an internal LAMMPS error.  Please report it to the
-developers.</dd>
-<dt><em>Atom sorting has bin size = 0.0</em></dt>
-<dd>The neighbor cutoff is being used as the bin size, but it is zero.
+multibody joint).  The bodies you have defined exceed this limit. 
+
+<DT><I>Atom sort did not operate correctly</I> 
+
+<DD>This is an internal LAMMPS error.  Please report it to the
+developers. 
+
+<DT><I>Atom sorting has bin size = 0.0</I> 
+
+<DD>The neighbor cutoff is being used as the bin size, but it is zero.
 Thus you must explicitly list a bin size in the atom_modify sort
-command or turn off sorting.</dd>
-<dt><em>Atom style hybrid cannot have hybrid as an argument</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Atom style hybrid cannot use same atom style twice</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Atom style template molecule must have atom types</em></dt>
-<dd>The defined molecule(s) does not specify atom types.</dd>
-<dt><em>Atom style was redefined after using fix property/atom</em></dt>
-<dd>This is not allowed.</dd>
-<dt><em>Atom vector in equal-style variable formula</em></dt>
-<dd>Atom vectors generate one value per atom which is not allowed
-in an equal-style variable.</dd>
-<dt><em>Atom-style variable in equal-style variable formula</em></dt>
-<dd>Atom-style variables generate one value per atom which is not allowed
-in an equal-style variable.</dd>
-<dt><em>Atom_modify id command after simulation box is defined</em></dt>
-<dd>The atom_modify id command cannot be used after a read_data,
-read_restart, or create_box command.</dd>
-<dt><em>Atom_modify map command after simulation box is defined</em></dt>
-<dd>The atom_modify map command cannot be used after a read_data,
-read_restart, or create_box command.</dd>
-<dt><em>Atom_modify sort and first options cannot be used together</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Atom_style command after simulation box is defined</em></dt>
-<dd>The atom_style command cannot be used after a read_data,
-read_restart, or create_box command.</dd>
-<dt><em>Atom_style line can only be used in 2d simulations</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Atom_style tri can only be used in 3d simulations</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Atomfile variable could not read values</em></dt>
-<dd>Check the file assigned to the variable.</dd>
-<dt><em>Atomfile variable in equal-style variable formula</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Atomfile-style variable in equal-style variable formula</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Attempt to pop empty stack in fix box/relax</em></dt>
-<dd>Internal LAMMPS error.  Please report it to the developers.</dd>
-<dt><em>Attempt to push beyond stack limit in fix box/relax</em></dt>
-<dd>Internal LAMMPS error.  Please report it to the developers.</dd>
-<dt><em>Attempting to rescale a 0.0 temperature</em></dt>
-<dd>Cannot rescale a temperature that is already 0.0.</dd>
-<dt><em>Bad FENE bond</em></dt>
-<dd>Two atoms in a FENE bond have become so far apart that the bond cannot
-be computed.</dd>
-<dt><em>Bad TIP4P angle type for PPPM/TIP4P</em></dt>
-<dd>Specified angle type is not valid.</dd>
-<dt><em>Bad TIP4P angle type for PPPMDisp/TIP4P</em></dt>
-<dd>Specified angle type is not valid.</dd>
-<dt><em>Bad TIP4P bond type for PPPM/TIP4P</em></dt>
-<dd>Specified bond type is not valid.</dd>
-<dt><em>Bad TIP4P bond type for PPPMDisp/TIP4P</em></dt>
-<dd>Specified bond type is not valid.</dd>
-<dt><em>Bad fix ID in fix append/atoms command</em></dt>
-<dd>The value of the fix_id for keyword spatial must start with the suffix
-<a href="#id6"><span class="problematic" id="id7">f_</span></a>.</dd>
-<dt><em>Bad grid of processors</em></dt>
-<dd>The 3d grid of processors defined by the processors command does not
-match the number of processors LAMMPS is being run on.</dd>
-<dt><em>Bad kspace_modify kmax/ewald parameter</em></dt>
-<dd>Kspace_modify values for the kmax/ewald keyword must be integers &gt; 0</dd>
-<dt><em>Bad kspace_modify slab parameter</em></dt>
-<dd>Kspace_modify value for the slab/volume keyword must be &gt;= 2.0.</dd>
-<dt><em>Bad matrix inversion in mldivide3</em></dt>
-<dd>This error should not occur unless the matrix is badly formed.</dd>
-<dt><em>Bad principal moments</em></dt>
-<dd>Fix rigid did not compute the principal moments of inertia of a rigid
-group of atoms correctly.</dd>
-<dt><em>Bad quadratic solve for particle/line collision</em></dt>
-<dd>This is an internal error.  It should nornally not occur.</dd>
-<dt><em>Bad quadratic solve for particle/tri collision</em></dt>
-<dd>This is an internal error.  It should nornally not occur.</dd>
-<dt><em>Bad real space Coulomb cutoff in fix tune/kspace</em></dt>
-<dd>Fix tune/kspace tried to find the optimal real space Coulomb cutoff using
-the Newton-Rhaphson method, but found a non-positive or NaN cutoff</dd>
-<dt><em>Balance command before simulation box is defined</em></dt>
-<dd>The balance command cannot be used before a read_data, read_restart,
-or create_box command.</dd>
-<dt><em>Balance produced bad splits</em></dt>
-<dd>This should not occur.  It means two or more cutting plane locations
+command or turn off sorting. 
+
+<DT><I>Atom style hybrid cannot have hybrid as an argument</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Atom style hybrid cannot use same atom style twice</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Atom style template molecule must have atom types</I> 
+
+<DD>The defined molecule(s) does not specify atom types. 
+
+<DT><I>Atom style was redefined after using fix property/atom</I> 
+
+<DD>This is not allowed. 
+
+<DT><I>Atom vector in equal-style variable formula</I> 
+
+<DD>Atom vectors generate one value per atom which is not allowed
+in an equal-style variable. 
+
+<DT><I>Atom-style variable in equal-style variable formula</I> 
+
+<DD>Atom-style variables generate one value per atom which is not allowed
+in an equal-style variable. 
+
+<DT><I>Atom_modify id command after simulation box is defined</I> 
+
+<DD>The atom_modify id command cannot be used after a read_data,
+read_restart, or create_box command. 
+
+<DT><I>Atom_modify map command after simulation box is defined</I> 
+
+<DD>The atom_modify map command cannot be used after a read_data,
+read_restart, or create_box command. 
+
+<DT><I>Atom_modify sort and first options cannot be used together</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Atom_style command after simulation box is defined</I> 
+
+<DD>The atom_style command cannot be used after a read_data,
+read_restart, or create_box command. 
+
+<DT><I>Atom_style line can only be used in 2d simulations</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Atom_style tri can only be used in 3d simulations</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Atomfile variable could not read values</I> 
+
+<DD>Check the file assigned to the variable. 
+
+<DT><I>Atomfile variable in equal-style variable formula</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Atomfile-style variable in equal-style variable formula</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Attempt to pop empty stack in fix box/relax</I> 
+
+<DD>Internal LAMMPS error.  Please report it to the developers. 
+
+<DT><I>Attempt to push beyond stack limit in fix box/relax</I> 
+
+<DD>Internal LAMMPS error.  Please report it to the developers. 
+
+<DT><I>Attempting to rescale a 0.0 temperature</I> 
+
+<DD>Cannot rescale a temperature that is already 0.0. 
+
+<DT><I>Bad FENE bond</I> 
+
+<DD>Two atoms in a FENE bond have become so far apart that the bond cannot
+be computed. 
+
+<DT><I>Bad TIP4P angle type for PPPM/TIP4P</I> 
+
+<DD>Specified angle type is not valid. 
+
+<DT><I>Bad TIP4P angle type for PPPMDisp/TIP4P</I> 
+
+<DD>Specified angle type is not valid. 
+
+<DT><I>Bad TIP4P bond type for PPPM/TIP4P</I> 
+
+<DD>Specified bond type is not valid. 
+
+<DT><I>Bad TIP4P bond type for PPPMDisp/TIP4P</I> 
+
+<DD>Specified bond type is not valid. 
+
+<DT><I>Bad fix ID in fix append/atoms command</I> 
+
+<DD>The value of the fix_id for keyword spatial must start with the suffix
+f_. 
+
+<DT><I>Bad grid of processors</I> 
+
+<DD>The 3d grid of processors defined by the processors command does not
+match the number of processors LAMMPS is being run on. 
+
+<DT><I>Bad kspace_modify kmax/ewald parameter</I> 
+
+<DD>Kspace_modify values for the kmax/ewald keyword must be integers > 0 
+
+<DT><I>Bad kspace_modify slab parameter</I> 
+
+<DD>Kspace_modify value for the slab/volume keyword must be >= 2.0. 
+
+<DT><I>Bad matrix inversion in mldivide3</I> 
+
+<DD>This error should not occur unless the matrix is badly formed. 
+
+<DT><I>Bad principal moments</I> 
+
+<DD>Fix rigid did not compute the principal moments of inertia of a rigid
+group of atoms correctly. 
+
+<DT><I>Bad quadratic solve for particle/line collision</I> 
+
+<DD>This is an internal error.  It should nornally not occur. 
+
+<DT><I>Bad quadratic solve for particle/tri collision</I> 
+
+<DD>This is an internal error.  It should nornally not occur. 
+
+<DT><I>Bad real space Coulomb cutoff in fix tune/kspace</I> 
+
+<DD>Fix tune/kspace tried to find the optimal real space Coulomb cutoff using
+the Newton-Rhaphson method, but found a non-positive or NaN cutoff 
+
+<DT><I>Balance command before simulation box is defined</I> 
+
+<DD>The balance command cannot be used before a read_data, read_restart,
+or create_box command. 
+
+<DT><I>Balance produced bad splits</I> 
+
+<DD>This should not occur.  It means two or more cutting plane locations
 are on top of each other or out of order.  Report the problem to the
-developers.</dd>
-<dt><em>Balance rcb cannot be used with comm_style brick</em></dt>
-<dd>Comm_style tiled must be used instead.</dd>
-<dt><em>Balance shift string is invalid</em></dt>
-<dd>The string can only contain the characters &#8220;x&#8221;, &#8220;y&#8221;, or &#8220;z&#8221;.</dd>
-<dt><em>Bias compute does not calculate a velocity bias</em></dt>
-<dd>The specified compute must compute a bias for temperature.</dd>
-<dt><em>Bias compute does not calculate temperature</em></dt>
-<dd>The specified compute must compute temperature.</dd>
-<dt><em>Bias compute group does not match compute group</em></dt>
-<dd>The specified compute must operate on the same group as the parent
-compute.</dd>
-<dt><em>Big particle in fix srd cannot be point particle</em></dt>
-<dd>Big particles must be extended spheriods or ellipsoids.</dd>
-<dt><em>Bigint setting in lmptype.h is invalid</em></dt>
-<dd>Size of bigint is less than size of tagint.</dd>
-<dt><em>Bigint setting in lmptype.h is not compatible</em></dt>
-<dd>Format of bigint stored in restart file is not consistent with LAMMPS
-version you are running.  See the settings in src/lmptype.h</dd>
-<dt><em>Bitmapped lookup tables require int/float be same size</em></dt>
-<dd>Cannot use pair tables on this machine, because of word sizes.  Use
-the pair_modify command with table 0 instead.</dd>
-<dt><em>Bitmapped table in file does not match requested table</em></dt>
-<dd>Setting for bitmapped table in pair_coeff command must match table
-in file exactly.</dd>
-<dt><em>Bitmapped table is incorrect length in table file</em></dt>
-<dd>Number of table entries is not a correct power of 2.</dd>
-<dt><em>Bond and angle potentials must be defined for TIP4P</em></dt>
-<dd>Cannot use TIP4P pair potential unless bond and angle potentials
-are defined.</dd>
-<dt><em>Bond atom missing in box size check</em></dt>
-<dd>The 2nd atoms needed to compute a particular bond is missing on this
+developers. 
+
+<DT><I>Balance rcb cannot be used with comm_style brick</I> 
+
+<DD>Comm_style tiled must be used instead. 
+
+<DT><I>Balance shift string is invalid</I> 
+
+<DD>The string can only contain the characters "x", "y", or "z". 
+
+<DT><I>Bias compute does not calculate a velocity bias</I> 
+
+<DD>The specified compute must compute a bias for temperature. 
+
+<DT><I>Bias compute does not calculate temperature</I> 
+
+<DD>The specified compute must compute temperature. 
+
+<DT><I>Bias compute group does not match compute group</I> 
+
+<DD>The specified compute must operate on the same group as the parent
+compute. 
+
+<DT><I>Big particle in fix srd cannot be point particle</I> 
+
+<DD>Big particles must be extended spheriods or ellipsoids. 
+
+<DT><I>Bigint setting in lmptype.h is invalid</I> 
+
+<DD>Size of bigint is less than size of tagint. 
+
+<DT><I>Bigint setting in lmptype.h is not compatible</I> 
+
+<DD>Format of bigint stored in restart file is not consistent with LAMMPS
+version you are running.  See the settings in src/lmptype.h 
+
+<DT><I>Bitmapped lookup tables require int/float be same size</I> 
+
+<DD>Cannot use pair tables on this machine, because of word sizes.  Use
+the pair_modify command with table 0 instead. 
+
+<DT><I>Bitmapped table in file does not match requested table</I> 
+
+<DD>Setting for bitmapped table in pair_coeff command must match table
+in file exactly. 
+
+<DT><I>Bitmapped table is incorrect length in table file</I> 
+
+<DD>Number of table entries is not a correct power of 2. 
+
+<DT><I>Bond and angle potentials must be defined for TIP4P</I> 
+
+<DD>Cannot use TIP4P pair potential unless bond and angle potentials
+are defined. 
+
+<DT><I>Bond atom missing in box size check</I> 
+
+<DD>The 2nd atoms needed to compute a particular bond is missing on this
 processor.  Typically this is because the pairwise cutoff is set too
-short or the bond has blown apart and an atom is too far away.</dd>
-<dt><em>Bond atom missing in delete_bonds</em></dt>
-<dd>The delete_bonds command cannot find one or more atoms in a particular
+short or the bond has blown apart and an atom is too far away. 
+
+<DT><I>Bond atom missing in delete_bonds</I> 
+
+<DD>The delete_bonds command cannot find one or more atoms in a particular
 bond on a particular processor.  The pairwise cutoff is too short or
-the atoms are too far apart to make a valid bond.</dd>
-<dt><em>Bond atom missing in image check</em></dt>
-<dd>The 2nd atom in a particular bond is missing on this processor.
+the atoms are too far apart to make a valid bond. 
+
+<DT><I>Bond atom missing in image check</I> 
+
+<DD>The 2nd atom in a particular bond is missing on this processor.
 Typically this is because the pairwise cutoff is set too short or the
-bond has blown apart and an atom is too far away.</dd>
-<dt><em>Bond atom missing in set command</em></dt>
-<dd>The set command cannot find one or more atoms in a particular bond on
+bond has blown apart and an atom is too far away. 
+
+<DT><I>Bond atom missing in set command</I> 
+
+<DD>The set command cannot find one or more atoms in a particular bond on
 a particular processor.  The pairwise cutoff is too short or the atoms
-are too far apart to make a valid bond.</dd>
-<dt><em>Bond atoms %d %d missing on proc %d at step %ld</em></dt>
-<dd>The 2nd atom needed to compute a particular bond is missing on this
+are too far apart to make a valid bond. 
+
+<DT><I>Bond atoms %d %d missing on proc %d at step %ld</I> 
+
+<DD>The 2nd atom needed to compute a particular bond is missing on this
 processor.  Typically this is because the pairwise cutoff is set too
-short or the bond has blown apart and an atom is too far away.</dd>
-<dt><em>Bond atoms missing on proc %d at step %ld</em></dt>
-<dd>The 2nd atom needed to compute a particular bond is missing on this
+short or the bond has blown apart and an atom is too far away. 
+
+<DT><I>Bond atoms missing on proc %d at step %ld</I> 
+
+<DD>The 2nd atom needed to compute a particular bond is missing on this
 processor.  Typically this is because the pairwise cutoff is set too
-short or the bond has blown apart and an atom is too far away.</dd>
-<dt><em>Bond coeff for hybrid has invalid style</em></dt>
-<dd>Bond style hybrid uses another bond style as one of its coefficients.
+short or the bond has blown apart and an atom is too far away. 
+
+<DT><I>Bond coeff for hybrid has invalid style</I> 
+
+<DD>Bond style hybrid uses another bond style as one of its coefficients.
 The bond style used in the bond_coeff command or read from a restart
-file is not recognized.</dd>
-<dt><em>Bond coeffs are not set</em></dt>
-<dd>No bond coefficients have been assigned in the data file or via the
-bond_coeff command.</dd>
-<dt><em>Bond extent &gt; half of periodic box length</em></dt>
-<dd>This error was detected by the neigh_modify check yes setting.  It is
+file is not recognized. 
+
+<DT><I>Bond coeffs are not set</I> 
+
+<DD>No bond coefficients have been assigned in the data file or via the
+bond_coeff command. 
+
+<DT><I>Bond extent > half of periodic box length</I> 
+
+<DD>This error was detected by the neigh_modify check yes setting.  It is
 an error because the bond atoms are so far apart it is ambiguous how
-it should be defined.</dd>
-<dt><em>Bond potential must be defined for SHAKE</em></dt>
-<dd>Cannot use fix shake unless bond potential is defined.</dd>
-<dt><em>Bond style hybrid cannot have hybrid as an argument</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Bond style hybrid cannot have none as an argument</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Bond style hybrid cannot use same bond style twice</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Bond style quartic cannot be used with 3,4-body interactions</em></dt>
-<dd>No angle, dihedral, or improper styles can be defined when using
-bond style quartic.</dd>
-<dt><em>Bond style quartic cannot be used with atom style template</em></dt>
-<dd>This bond style can change the bond topology which is not
-allowed with this atom style.</dd>
-<dt><em>Bond style quartic requires special_bonds = 1,1,1</em></dt>
-<dd>This is a restriction of the current bond quartic implementation.</dd>
-<dt><em>Bond table parameters did not set N</em></dt>
-<dd>List of bond table parameters must include N setting.</dd>
-<dt><em>Bond table values are not increasing</em></dt>
-<dd>The values in the tabulated file must be monotonically increasing.</dd>
-<dt><em>BondAngle coeff for hybrid angle has invalid format</em></dt>
-<dd>No &#8220;ba&#8221; field should appear in data file entry.</dd>
-<dt><em>BondBond coeff for hybrid angle has invalid format</em></dt>
-<dd>No &#8220;bb&#8221; field should appear in data file entry.</dd>
-<dt><em>Bond_coeff command before bond_style is defined</em></dt>
-<dd>Coefficients cannot be set in the data file or via the bond_coeff
-command until an bond_style has been assigned.</dd>
-<dt><em>Bond_coeff command before simulation box is defined</em></dt>
-<dd>The bond_coeff command cannot be used before a read_data,
-read_restart, or create_box command.</dd>
-<dt><em>Bond_coeff command when no bonds allowed</em></dt>
-<dd>The chosen atom style does not allow for bonds to be defined.</dd>
-<dt><em>Bond_style command when no bonds allowed</em></dt>
-<dd>The chosen atom style does not allow for bonds to be defined.</dd>
-<dt><em>Bonds assigned incorrectly</em></dt>
-<dd>Bonds read in from the data file were not assigned correctly to atoms.
-This means there is something invalid about the topology definitions.</dd>
-<dt><em>Bonds defined but no bond types</em></dt>
-<dd>The data file header lists bonds but no bond types.</dd>
-<dt><em>Both restart files must use % or neither</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Both restart files must use MPI-IO or neither</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Both sides of boundary must be periodic</em></dt>
-<dd>Cannot specify a boundary as periodic only on the lo or hi side.  Must
-be periodic on both sides.</dd>
-<dt><em>Boundary command after simulation box is defined</em></dt>
-<dd>The boundary command cannot be used after a read_data, read_restart,
-or create_box command.</dd>
-<dt><em>Box bounds are invalid</em></dt>
-<dd>The box boundaries specified in the read_data file are invalid.  The
-lo value must be less than the hi value for all 3 dimensions.</dd>
-<dt><em>Box command after simulation box is defined</em></dt>
-<dd>The box command cannot be used after a read_data, read_restart, or
-create_box command.</dd>
-<dt><em>CPU neighbor lists must be used for ellipsoid/sphere mix.</em></dt>
-<dd>When using Gay-Berne or RE-squared pair styles with both ellipsoidal and
-spherical particles, the neighbor list must be built on the CPU</dd>
-<dt><em>Can not specify Pxy/Pxz/Pyz in fix box/relax with non-triclinic box</em></dt>
-<dd>Only triclinic boxes can be used with off-diagonal pressure components.
-See the region prism command for details.</dd>
-<dt><em>Can not specify Pxy/Pxz/Pyz in fix nvt/npt/nph with non-triclinic box</em></dt>
-<dd>Only triclinic boxes can be used with off-diagonal pressure components.
-See the region prism command for details.</dd>
-<dt><em>Can only use -plog with multiple partitions</em></dt>
-<dd>Self-explanatory.  See doc page discussion of command-line switches.</dd>
-<dt><em>Can only use -pscreen with multiple partitions</em></dt>
-<dd>Self-explanatory.  See doc page discussion of command-line switches.</dd>
-<dt><em>Can only use NEB with 1-processor replicas</em></dt>
-<dd>This is current restriction for NEB as implemented in LAMMPS.</dd>
-<dt><em>Can only use TAD with 1-processor replicas for NEB</em></dt>
-<dd>This is current restriction for NEB as implemented in LAMMPS.</dd>
-<dt><em>Cannot (yet) do analytic differentiation with pppm/gpu</em></dt>
-<dd>This is a current restriction of this command.</dd>
-<dt><em>Cannot (yet) use &#8216;electron&#8217; units with dipoles</em></dt>
-<dd>This feature is not yet supported.</dd>
-<dt><em>Cannot (yet) use Ewald with triclinic box and slab correction</em></dt>
-<dd>This feature is not yet supported.</dd>
-<dt><em>Cannot (yet) use K-space slab correction with compute group/group for triclinic systems</em></dt>
-<dd>This option is not yet supported.</dd>
-<dt><em>Cannot (yet) use MSM with 2d simulation</em></dt>
-<dd>This feature is not yet supported.</dd>
-<dt><em>Cannot (yet) use PPPM with triclinic box and TIP4P</em></dt>
-<dd>This feature is not yet supported.</dd>
-<dt><em>Cannot (yet) use PPPM with triclinic box and kspace_modify diff ad</em></dt>
-<dd>This feature is not yet supported.</dd>
-<dt><em>Cannot (yet) use PPPM with triclinic box and slab correction</em></dt>
-<dd>This feature is not yet supported.</dd>
-<dt><em>Cannot (yet) use kspace slab correction with long-range dipoles and non-neutral systems or per-atom energy</em></dt>
-<dd>This feature is not yet supported.</dd>
-<dt><em>Cannot (yet) use kspace_modify diff ad with compute group/group</em></dt>
-<dd>This option is not yet supported.</dd>
-<dt><em>Cannot (yet) use kspace_style pppm/stagger with triclinic systems</em></dt>
-<dd>This feature is not yet supported.</dd>
-<dt><em>Cannot (yet) use molecular templates with Kokkos</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot (yet) use single precision with MSM (remove -DFFT_SINGLE from Makefile and recompile)</em></dt>
-<dd>Single precision cannot be used with MSM.</dd>
-<dt><em>Cannot add atoms to fix move variable</em></dt>
-<dd>Atoms can not be added afterwards to this fix option.</dd>
-<dt><em>Cannot append atoms to a triclinic box</em></dt>
-<dd>The simulation box must be defined with edges alligned with the
-Cartesian axes.</dd>
-<dt><em>Cannot balance in z dimension for 2d simulation</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot change box ortho/triclinic with certain fixes defined</em></dt>
-<dd>This is because those fixes store the shape of the box.  You need to
+it should be defined. 
+
+<DT><I>Bond potential must be defined for SHAKE</I> 
+
+<DD>Cannot use fix shake unless bond potential is defined. 
+
+<DT><I>Bond style hybrid cannot have hybrid as an argument</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Bond style hybrid cannot have none as an argument</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Bond style hybrid cannot use same bond style twice</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Bond style quartic cannot be used with 3,4-body interactions</I> 
+
+<DD>No angle, dihedral, or improper styles can be defined when using
+bond style quartic. 
+
+<DT><I>Bond style quartic cannot be used with atom style template</I> 
+
+<DD>This bond style can change the bond topology which is not
+allowed with this atom style. 
+
+<DT><I>Bond style quartic requires special_bonds = 1,1,1</I> 
+
+<DD>This is a restriction of the current bond quartic implementation. 
+
+<DT><I>Bond table parameters did not set N</I> 
+
+<DD>List of bond table parameters must include N setting. 
+
+<DT><I>Bond table values are not increasing</I> 
+
+<DD>The values in the tabulated file must be monotonically increasing. 
+
+<DT><I>BondAngle coeff for hybrid angle has invalid format</I> 
+
+<DD>No "ba" field should appear in data file entry. 
+
+<DT><I>BondBond coeff for hybrid angle has invalid format</I> 
+
+<DD>No "bb" field should appear in data file entry. 
+
+<DT><I>Bond_coeff command before bond_style is defined</I> 
+
+<DD>Coefficients cannot be set in the data file or via the bond_coeff
+command until an bond_style has been assigned. 
+
+<DT><I>Bond_coeff command before simulation box is defined</I> 
+
+<DD>The bond_coeff command cannot be used before a read_data,
+read_restart, or create_box command. 
+
+<DT><I>Bond_coeff command when no bonds allowed</I> 
+
+<DD>The chosen atom style does not allow for bonds to be defined. 
+
+<DT><I>Bond_style command when no bonds allowed</I> 
+
+<DD>The chosen atom style does not allow for bonds to be defined. 
+
+<DT><I>Bonds assigned incorrectly</I> 
+
+<DD>Bonds read in from the data file were not assigned correctly to atoms.
+This means there is something invalid about the topology definitions. 
+
+<DT><I>Bonds defined but no bond types</I> 
+
+<DD>The data file header lists bonds but no bond types. 
+
+<DT><I>Both restart files must use % or neither</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Both restart files must use MPI-IO or neither</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Both sides of boundary must be periodic</I> 
+
+<DD>Cannot specify a boundary as periodic only on the lo or hi side.  Must
+be periodic on both sides. 
+
+<DT><I>Boundary command after simulation box is defined</I> 
+
+<DD>The boundary command cannot be used after a read_data, read_restart,
+or create_box command. 
+
+<DT><I>Box bounds are invalid</I> 
+
+<DD>The box boundaries specified in the read_data file are invalid.  The
+lo value must be less than the hi value for all 3 dimensions. 
+
+<DT><I>Box command after simulation box is defined</I> 
+
+<DD>The box command cannot be used after a read_data, read_restart, or
+create_box command. 
+
+<DT><I>CPU neighbor lists must be used for ellipsoid/sphere mix.</I> 
+
+<DD>When using Gay-Berne or RE-squared pair styles with both ellipsoidal and
+spherical particles, the neighbor list must be built on the CPU 
+
+<DT><I>Can not specify Pxy/Pxz/Pyz in fix box/relax with non-triclinic box</I> 
+
+<DD>Only triclinic boxes can be used with off-diagonal pressure components.
+See the region prism command for details. 
+
+<DT><I>Can not specify Pxy/Pxz/Pyz in fix nvt/npt/nph with non-triclinic box</I> 
+
+<DD>Only triclinic boxes can be used with off-diagonal pressure components.
+See the region prism command for details. 
+
+<DT><I>Can only use -plog with multiple partitions</I> 
+
+<DD>Self-explanatory.  See doc page discussion of command-line switches. 
+
+<DT><I>Can only use -pscreen with multiple partitions</I> 
+
+<DD>Self-explanatory.  See doc page discussion of command-line switches. 
+
+<DT><I>Can only use NEB with 1-processor replicas</I> 
+
+<DD>This is current restriction for NEB as implemented in LAMMPS. 
+
+<DT><I>Can only use TAD with 1-processor replicas for NEB</I> 
+
+<DD>This is current restriction for NEB as implemented in LAMMPS. 
+
+<DT><I>Cannot (yet) do analytic differentiation with pppm/gpu</I> 
+
+<DD>This is a current restriction of this command. 
+
+<DT><I>Cannot (yet) use 'electron' units with dipoles</I> 
+
+<DD>This feature is not yet supported. 
+
+<DT><I>Cannot (yet) use Ewald with triclinic box and slab correction</I> 
+
+<DD>This feature is not yet supported. 
+
+<DT><I>Cannot (yet) use K-space slab correction with compute group/group for triclinic systems</I> 
+
+<DD>This option is not yet supported. 
+
+<DT><I>Cannot (yet) use MSM with 2d simulation</I> 
+
+<DD>This feature is not yet supported. 
+
+<DT><I>Cannot (yet) use PPPM with triclinic box and TIP4P</I> 
+
+<DD>This feature is not yet supported. 
+
+<DT><I>Cannot (yet) use PPPM with triclinic box and kspace_modify diff ad</I> 
+
+<DD>This feature is not yet supported. 
+
+<DT><I>Cannot (yet) use PPPM with triclinic box and slab correction</I> 
+
+<DD>This feature is not yet supported. 
+
+<DT><I>Cannot (yet) use kspace slab correction with long-range dipoles and non-neutral systems or per-atom energy</I> 
+
+<DD>This feature is not yet supported. 
+
+<DT><I>Cannot (yet) use kspace_modify diff ad with compute group/group</I> 
+
+<DD>This option is not yet supported. 
+
+<DT><I>Cannot (yet) use kspace_style pppm/stagger with triclinic systems</I> 
+
+<DD>This feature is not yet supported. 
+
+<DT><I>Cannot (yet) use molecular templates with Kokkos</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot (yet) use single precision with MSM (remove -DFFT_SINGLE from Makefile and recompile)</I> 
+
+<DD>Single precision cannot be used with MSM. 
+
+<DT><I>Cannot add atoms to fix move variable</I> 
+
+<DD>Atoms can not be added afterwards to this fix option. 
+
+<DT><I>Cannot append atoms to a triclinic box</I> 
+
+<DD>The simulation box must be defined with edges alligned with the
+Cartesian axes. 
+
+<DT><I>Cannot balance in z dimension for 2d simulation</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot change box ortho/triclinic with certain fixes defined</I> 
+
+<DD>This is because those fixes store the shape of the box.  You need to
 use unfix to discard the fix, change the box, then redefine a new
-fix.</dd>
-<dt><em>Cannot change box ortho/triclinic with dumps defined</em></dt>
-<dd>This is because some dumps store the shape of the box.  You need to
+fix. 
+
+<DT><I>Cannot change box ortho/triclinic with dumps defined</I> 
+
+<DD>This is because some dumps store the shape of the box.  You need to
 use undump to discard the dump, change the box, then redefine a new
-dump.</dd>
-<dt><em>Cannot change box tilt factors for orthogonal box</em></dt>
-<dd>Cannot use tilt factors unless the simulation box is non-orthogonal.</dd>
-<dt><em>Cannot change box to orthogonal when tilt is non-zero</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot change box z boundary to nonperiodic for a 2d simulation</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot change dump_modify every for dump dcd</em></dt>
-<dd>The frequency of writing dump dcd snapshots cannot be changed.</dd>
-<dt><em>Cannot change dump_modify every for dump xtc</em></dt>
-<dd>The frequency of writing dump xtc snapshots cannot be changed.</dd>
-<dt><em>Cannot change timestep once fix srd is setup</em></dt>
-<dd>This is because various SRD properties depend on the timestep
-size.</dd>
-<dt><em>Cannot change timestep with fix pour</em></dt>
-<dd>This is because fix pour pre-computes the time delay for particles to
-fall out of the insertion volume due to gravity.</dd>
-<dt><em>Cannot change to comm_style brick from tiled layout</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot change_box after reading restart file with per-atom info</em></dt>
-<dd>This is because the restart file info cannot be migrated with the
+dump. 
+
+<DT><I>Cannot change box tilt factors for orthogonal box</I> 
+
+<DD>Cannot use tilt factors unless the simulation box is non-orthogonal. 
+
+<DT><I>Cannot change box to orthogonal when tilt is non-zero</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot change box z boundary to nonperiodic for a 2d simulation</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot change dump_modify every for dump dcd</I> 
+
+<DD>The frequency of writing dump dcd snapshots cannot be changed. 
+
+<DT><I>Cannot change dump_modify every for dump xtc</I> 
+
+<DD>The frequency of writing dump xtc snapshots cannot be changed. 
+
+<DT><I>Cannot change timestep once fix srd is setup</I> 
+
+<DD>This is because various SRD properties depend on the timestep
+size. 
+
+<DT><I>Cannot change timestep with fix pour</I> 
+
+<DD>This is because fix pour pre-computes the time delay for particles to
+fall out of the insertion volume due to gravity. 
+
+<DT><I>Cannot change to comm_style brick from tiled layout</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot change_box after reading restart file with per-atom info</I> 
+
+<DD>This is because the restart file info cannot be migrated with the
 atoms.  You can get around this by performing a 0-timestep run which
-will assign the restart file info to actual atoms.</dd>
-<dt><em>Cannot change_box in xz or yz for 2d simulation</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot change_box in z dimension for 2d simulation</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot clear group all</em></dt>
-<dd>This operation is not allowed.</dd>
-<dt><em>Cannot close restart file - MPI error: %s</em></dt>
-<dd>This error was generated by MPI when reading/writing an MPI-IO restart
-file.</dd>
-<dt><em>Cannot compute initial g_ewald_disp</em></dt>
-<dd>LAMMPS failed to compute an initial guess for the PPPM_disp g_ewald_6
+will assign the restart file info to actual atoms. 
+
+<DT><I>Cannot change_box in xz or yz for 2d simulation</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot change_box in z dimension for 2d simulation</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot clear group all</I> 
+
+<DD>This operation is not allowed. 
+
+<DT><I>Cannot close restart file - MPI error: %s</I> 
+
+<DD>This error was generated by MPI when reading/writing an MPI-IO restart
+file. 
+
+<DT><I>Cannot compute initial g_ewald_disp</I> 
+
+<DD>LAMMPS failed to compute an initial guess for the PPPM_disp g_ewald_6
 factor that partitions the computation between real space and k-space
-for Disptersion interactions.</dd>
-<dt><em>Cannot create an atom map unless atoms have IDs</em></dt>
-<dd>The simulation requires a mapping from global atom IDs to local atoms,
-but the atoms that have been defined have no IDs.</dd>
-<dt><em>Cannot create atoms with undefined lattice</em></dt>
-<dd>Must use the lattice command before using the create_atoms
-command.</dd>
-<dt><em>Cannot create/grow a vector/array of pointers for %s</em></dt>
-<dd>LAMMPS code is making an illegal call to the templated memory
-allocaters, to create a vector or array of pointers.</dd>
-<dt><em>Cannot create_atoms after reading restart file with per-atom info</em></dt>
-<dd>The per-atom info was stored to be used when by a fix that you may
+for Disptersion interactions. 
+
+<DT><I>Cannot create an atom map unless atoms have IDs</I> 
+
+<DD>The simulation requires a mapping from global atom IDs to local atoms,
+but the atoms that have been defined have no IDs. 
+
+<DT><I>Cannot create atoms with undefined lattice</I> 
+
+<DD>Must use the lattice command before using the create_atoms
+command. 
+
+<DT><I>Cannot create/grow a vector/array of pointers for %s</I> 
+
+<DD>LAMMPS code is making an illegal call to the templated memory
+allocaters, to create a vector or array of pointers. 
+
+<DT><I>Cannot create_atoms after reading restart file with per-atom info</I> 
+
+<DD>The per-atom info was stored to be used when by a fix that you may
 re-define.  If you add atoms before re-defining the fix, then there
-will not be a correct amount of per-atom info.</dd>
-<dt><em>Cannot create_box after simulation box is defined</em></dt>
-<dd>A simulation box can only be defined once.</dd>
-<dt><em>Cannot currently use pair reax with pair hybrid</em></dt>
-<dd>This is not yet supported.</dd>
-<dt><em>Cannot currently use pppm/gpu with fix balance.</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot delete group all</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot delete group currently used by a compute</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot delete group currently used by a dump</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot delete group currently used by a fix</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot delete group currently used by atom_modify first</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot delete_atoms bond yes for non-molecular systems</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot delete_atoms mol yes for non-molecular systems</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot displace_atoms after reading restart file with per-atom info</em></dt>
-<dd>This is because the restart file info cannot be migrated with the
+will not be a correct amount of per-atom info. 
+
+<DT><I>Cannot create_box after simulation box is defined</I> 
+
+<DD>A simulation box can only be defined once. 
+
+<DT><I>Cannot currently use pair reax with pair hybrid</I> 
+
+<DD>This is not yet supported. 
+
+<DT><I>Cannot currently use pppm/gpu with fix balance.</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot delete group all</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot delete group currently used by a compute</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot delete group currently used by a dump</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot delete group currently used by a fix</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot delete group currently used by atom_modify first</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot delete_atoms bond yes for non-molecular systems</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot delete_atoms mol yes for non-molecular systems</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot displace_atoms after reading restart file with per-atom info</I> 
+
+<DD>This is because the restart file info cannot be migrated with the
 atoms.  You can get around this by performing a 0-timestep run which
-will assign the restart file info to actual atoms.</dd>
-<dt><em>Cannot do GCMC on atoms in atom_modify first group</em></dt>
-<dd>This is a restriction due to the way atoms are organized in a list to
-enable the atom_modify first command.</dd>
-<dt><em>Cannot do atom/swap on atoms in atom_modify first group</em></dt>
-<dd>This is a restriction due to the way atoms are organized in a list to
-enable the atom_modify first command.</dd>
-<dt><em>Cannot dump sort on atom IDs with no atom IDs defined</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot dump sort when multiple dump files are written</em></dt>
-<dd>In this mode, each processor dumps its atoms to a file, so
-no sorting is allowed.</dd>
-<dt><em>Cannot embed Python when also extending Python with LAMMPS</em></dt>
-<dd>When running LAMMPS via Python through the LAMMPS library interface
-you cannot also user the input script python command.</dd>
-<dt><em>Cannot evaporate atoms in atom_modify first group</em></dt>
-<dd>This is a restriction due to the way atoms are organized in
-a list to enable the atom_modify first command.</dd>
-<dt><em>Cannot find create_bonds group ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot find delete_bonds group ID</em></dt>
-<dd>Group ID used in the delete_bonds command does not exist.</dd>
-<dt><em>Cannot find specified group ID for core particles</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot find specified group ID for shell particles</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot have both pair_modify shift and tail set to yes</em></dt>
-<dd>These 2 options are contradictory.</dd>
-<dt><em>Cannot intersect groups using a dynamic group</em></dt>
-<dd>This operation is not allowed.</dd>
-<dt><em>Cannot mix molecular and molecule template atom styles</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot open -reorder file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot open ADP potential file %s</em></dt>
-<dd>The specified ADP potential file cannot be opened.  Check that the
-path and name are correct.</dd>
-<dt><em>Cannot open AIREBO potential file %s</em></dt>
-<dd>The specified AIREBO potential file cannot be opened.  Check that the
-path and name are correct.</dd>
-<dt><em>Cannot open BOP potential file %s</em></dt>
-<dd>The specified BOP potential file cannot be opened.  Check that the
-path and name are correct.</dd>
-<dt><em>Cannot open COMB potential file %s</em></dt>
-<dd>The specified COMB potential file cannot be opened.  Check that the
-path and name are correct.</dd>
-<dt><em>Cannot open COMB3 lib.comb3 file</em></dt>
-<dd>The COMB3 library file cannot be opened.  Check that the path and name
-are correct.</dd>
-<dt><em>Cannot open COMB3 potential file %s</em></dt>
-<dd>The specified COMB3 potential file cannot be opened.  Check that the
-path and name are correct.</dd>
-<dt><em>Cannot open EAM potential file %s</em></dt>
-<dd>The specified EAM potential file cannot be opened.  Check that the
-path and name are correct.</dd>
-<dt><em>Cannot open EIM potential file %s</em></dt>
-<dd>The specified EIM potential file cannot be opened.  Check that the
-path and name are correct.</dd>
-<dt><em>Cannot open LCBOP potential file %s</em></dt>
-<dd>The specified LCBOP potential file cannot be opened.  Check that the
-path and name are correct.</dd>
-<dt><em>Cannot open MEAM potential file %s</em></dt>
-<dd>The specified MEAM potential file cannot be opened.  Check that the
-path and name are correct.</dd>
-<dt><em>Cannot open SNAP coefficient file %s</em></dt>
-<dd>The specified SNAP coefficient file cannot be opened.  Check that the
-path and name are correct.</dd>
-<dt><em>Cannot open SNAP parameter file %s</em></dt>
-<dd>The specified SNAP parameter file cannot be opened.  Check that the
-path and name are correct.</dd>
-<dt><em>Cannot open Stillinger-Weber potential file %s</em></dt>
-<dd>The specified SW potential file cannot be opened.  Check that the path
-and name are correct.</dd>
-<dt><em>Cannot open Tersoff potential file %s</em></dt>
-<dd>The specified potential file cannot be opened.  Check that the path
-and name are correct.</dd>
-<dt><em>Cannot open balance output file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot open coul/streitz potential file %s</em></dt>
-<dd>The specified coul/streitz potential file cannot be opened.  Check
-that the path and name are correct.</dd>
-<dt><em>Cannot open custom file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot open data file %s</em></dt>
-<dd>The specified file cannot be opened.  Check that the path and name are
-correct.</dd>
-<dt><em>Cannot open dir to search for restart file</em></dt>
-<dd>Using a &#8220;*&#8221; in the name of the restart file will open the current
-directory to search for matching file names.</dd>
-<dt><em>Cannot open dump file</em></dt>
-<dd>The output file for the dump command cannot be opened.  Check that the
-path and name are correct.</dd>
-<dt><em>Cannot open dump file %s</em></dt>
-<dd>The output file for the dump command cannot be opened.  Check that the
-path and name are correct.</dd>
-<dt><em>Cannot open file %s</em></dt>
-<dd>The specified file cannot be opened.  Check that the path and name are
+will assign the restart file info to actual atoms. 
+
+<DT><I>Cannot do GCMC on atoms in atom_modify first group</I> 
+
+<DD>This is a restriction due to the way atoms are organized in a list to
+enable the atom_modify first command. 
+
+<DT><I>Cannot do atom/swap on atoms in atom_modify first group</I> 
+
+<DD>This is a restriction due to the way atoms are organized in a list to
+enable the atom_modify first command. 
+
+<DT><I>Cannot dump sort on atom IDs with no atom IDs defined</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot dump sort when multiple dump files are written</I> 
+
+<DD>In this mode, each processor dumps its atoms to a file, so
+no sorting is allowed. 
+
+<DT><I>Cannot embed Python when also extending Python with LAMMPS</I> 
+
+<DD>When running LAMMPS via Python through the LAMMPS library interface
+you cannot also user the input script python command. 
+
+<DT><I>Cannot evaporate atoms in atom_modify first group</I> 
+
+<DD>This is a restriction due to the way atoms are organized in
+a list to enable the atom_modify first command. 
+
+<DT><I>Cannot find create_bonds group ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot find delete_bonds group ID</I> 
+
+<DD>Group ID used in the delete_bonds command does not exist. 
+
+<DT><I>Cannot find specified group ID for core particles</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot find specified group ID for shell particles</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot have both pair_modify shift and tail set to yes</I> 
+
+<DD>These 2 options are contradictory. 
+
+<DT><I>Cannot intersect groups using a dynamic group</I> 
+
+<DD>This operation is not allowed. 
+
+<DT><I>Cannot mix molecular and molecule template atom styles</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot open -reorder file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot open ADP potential file %s</I> 
+
+<DD>The specified ADP potential file cannot be opened.  Check that the
+path and name are correct. 
+
+<DT><I>Cannot open AIREBO potential file %s</I> 
+
+<DD>The specified AIREBO potential file cannot be opened.  Check that the
+path and name are correct. 
+
+<DT><I>Cannot open BOP potential file %s</I> 
+
+<DD>The specified BOP potential file cannot be opened.  Check that the
+path and name are correct. 
+
+<DT><I>Cannot open COMB potential file %s</I> 
+
+<DD>The specified COMB potential file cannot be opened.  Check that the
+path and name are correct. 
+
+<DT><I>Cannot open COMB3 lib.comb3 file</I> 
+
+<DD>The COMB3 library file cannot be opened.  Check that the path and name
+are correct. 
+
+<DT><I>Cannot open COMB3 potential file %s</I> 
+
+<DD>The specified COMB3 potential file cannot be opened.  Check that the
+path and name are correct. 
+
+<DT><I>Cannot open EAM potential file %s</I> 
+
+<DD>The specified EAM potential file cannot be opened.  Check that the
+path and name are correct. 
+
+<DT><I>Cannot open EIM potential file %s</I> 
+
+<DD>The specified EIM potential file cannot be opened.  Check that the
+path and name are correct. 
+
+<DT><I>Cannot open LCBOP potential file %s</I> 
+
+<DD>The specified LCBOP potential file cannot be opened.  Check that the
+path and name are correct. 
+
+<DT><I>Cannot open MEAM potential file %s</I> 
+
+<DD>The specified MEAM potential file cannot be opened.  Check that the
+path and name are correct. 
+
+<DT><I>Cannot open SNAP coefficient file %s</I> 
+
+<DD>The specified SNAP coefficient file cannot be opened.  Check that the
+path and name are correct. 
+
+<DT><I>Cannot open SNAP parameter file %s</I> 
+
+<DD>The specified SNAP parameter file cannot be opened.  Check that the
+path and name are correct. 
+
+<DT><I>Cannot open Stillinger-Weber potential file %s</I> 
+
+<DD>The specified SW potential file cannot be opened.  Check that the path
+and name are correct. 
+
+<DT><I>Cannot open Tersoff potential file %s</I> 
+
+<DD>The specified potential file cannot be opened.  Check that the path
+and name are correct. 
+
+<DT><I>Cannot open balance output file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot open coul/streitz potential file %s</I> 
+
+<DD>The specified coul/streitz potential file cannot be opened.  Check
+that the path and name are correct. 
+
+<DT><I>Cannot open custom file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot open data file %s</I> 
+
+<DD>The specified file cannot be opened.  Check that the path and name are
+correct. 
+
+<DT><I>Cannot open dir to search for restart file</I> 
+
+<DD>Using a "*" in the name of the restart file will open the current
+directory to search for matching file names. 
+
+<DT><I>Cannot open dump file</I> 
+
+<DD>The output file for the dump command cannot be opened.  Check that the
+path and name are correct. 
+
+<DT><I>Cannot open dump file %s</I> 
+
+<DD>The output file for the dump command cannot be opened.  Check that the
+path and name are correct. 
+
+<DT><I>Cannot open file %s</I> 
+
+<DD>The specified file cannot be opened.  Check that the path and name are
 correct. If the file is a compressed file, also check that the gzip
-executable can be found and run.</dd>
-<dt><em>Cannot open file variable file %s</em></dt>
-<dd>The specified file cannot be opened.  Check that the path and name are
-correct.</dd>
-<dt><em>Cannot open fix ave/chunk file %s</em></dt>
-<dd>The specified file cannot be opened.  Check that the path and name are
-correct.</dd>
-<dt><em>Cannot open fix ave/correlate file %s</em></dt>
-<dd>The specified file cannot be opened.  Check that the path and name are
-correct.</dd>
-<dt><em>Cannot open fix ave/histo file %s</em></dt>
-<dd>The specified file cannot be opened.  Check that the path and name are
-correct.</dd>
-<dt><em>Cannot open fix ave/spatial file %s</em></dt>
-<dd>The specified file cannot be opened.  Check that the path and name are
-correct.</dd>
-<dt><em>Cannot open fix ave/time file %s</em></dt>
-<dd>The specified file cannot be opened.  Check that the path and name are
-correct.</dd>
-<dt><em>Cannot open fix balance output file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot open fix poems file %s</em></dt>
-<dd>The specified file cannot be opened.  Check that the path and name are
-correct.</dd>
-<dt><em>Cannot open fix print file %s</em></dt>
-<dd>The output file generated by the fix print command cannot be opened</dd>
-<dt><em>Cannot open fix qeq parameter file %s</em></dt>
-<dd>The specified file cannot be opened.  Check that the path and name are
-correct.</dd>
-<dt><em>Cannot open fix qeq/comb file %s</em></dt>
-<dd>The output file for the fix qeq/combs command cannot be opened.
-Check that the path and name are correct.</dd>
-<dt><em>Cannot open fix reax/bonds file %s</em></dt>
-<dd>The output file for the fix reax/bonds command cannot be opened.
-Check that the path and name are correct.</dd>
-<dt><em>Cannot open fix rigid infile %s</em></dt>
-<dd>The specified file cannot be opened.  Check that the path and name are
-correct.</dd>
-<dt><em>Cannot open fix rigid restart file %s</em></dt>
-<dd>The specified file cannot be opened.  Check that the path and name are
-correct.</dd>
-<dt><em>Cannot open fix rigid/small infile %s</em></dt>
-<dd>The specified file cannot be opened.  Check that the path and name are
-correct.</dd>
-<dt><em>Cannot open fix tmd file %s</em></dt>
-<dd>The output file for the fix tmd command cannot be opened.  Check that
-the path and name are correct.</dd>
-<dt><em>Cannot open fix ttm file %s</em></dt>
-<dd>The output file for the fix ttm command cannot be opened.  Check that
-the path and name are correct.</dd>
-<dt><em>Cannot open gzipped file</em></dt>
-<dd>LAMMPS was compiled without support for reading and writing gzipped
-files through a pipeline to the gzip program with -DLAMMPS_GZIP.</dd>
-<dt><em>Cannot open input script %s</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot open log.cite file</em></dt>
-<dd>This file is created when you use some LAMMPS features, to indicate
+executable can be found and run. 
+
+<DT><I>Cannot open file variable file %s</I> 
+
+<DD>The specified file cannot be opened.  Check that the path and name are
+correct. 
+
+<DT><I>Cannot open fix ave/chunk file %s</I> 
+
+<DD>The specified file cannot be opened.  Check that the path and name are
+correct. 
+
+<DT><I>Cannot open fix ave/correlate file %s</I> 
+
+<DD>The specified file cannot be opened.  Check that the path and name are
+correct. 
+
+<DT><I>Cannot open fix ave/histo file %s</I> 
+
+<DD>The specified file cannot be opened.  Check that the path and name are
+correct. 
+
+<DT><I>Cannot open fix ave/spatial file %s</I> 
+
+<DD>The specified file cannot be opened.  Check that the path and name are
+correct. 
+
+<DT><I>Cannot open fix ave/time file %s</I> 
+
+<DD>The specified file cannot be opened.  Check that the path and name are
+correct. 
+
+<DT><I>Cannot open fix balance output file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot open fix poems file %s</I> 
+
+<DD>The specified file cannot be opened.  Check that the path and name are
+correct. 
+
+<DT><I>Cannot open fix print file %s</I> 
+
+<DD>The output file generated by the fix print command cannot be opened 
+
+<DT><I>Cannot open fix qeq parameter file %s</I> 
+
+<DD>The specified file cannot be opened.  Check that the path and name are
+correct. 
+
+<DT><I>Cannot open fix qeq/comb file %s</I> 
+
+<DD>The output file for the fix qeq/combs command cannot be opened.
+Check that the path and name are correct. 
+
+<DT><I>Cannot open fix reax/bonds file %s</I> 
+
+<DD>The output file for the fix reax/bonds command cannot be opened.
+Check that the path and name are correct. 
+
+<DT><I>Cannot open fix rigid infile %s</I> 
+
+<DD>The specified file cannot be opened.  Check that the path and name are
+correct. 
+
+<DT><I>Cannot open fix rigid restart file %s</I> 
+
+<DD>The specified file cannot be opened.  Check that the path and name are
+correct. 
+
+<DT><I>Cannot open fix rigid/small infile %s</I> 
+
+<DD>The specified file cannot be opened.  Check that the path and name are
+correct. 
+
+<DT><I>Cannot open fix tmd file %s</I> 
+
+<DD>The output file for the fix tmd command cannot be opened.  Check that
+the path and name are correct. 
+
+<DT><I>Cannot open fix ttm file %s</I> 
+
+<DD>The output file for the fix ttm command cannot be opened.  Check that
+the path and name are correct. 
+
+<DT><I>Cannot open gzipped file</I> 
+
+<DD>LAMMPS was compiled without support for reading and writing gzipped
+files through a pipeline to the gzip program with -DLAMMPS_GZIP. 
+
+<DT><I>Cannot open input script %s</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot open log.cite file</I> 
+
+<DD>This file is created when you use some LAMMPS features, to indicate
 what paper you should cite on behalf of those who implemented
 the feature.  Check that you have write priveleges into the directory
-you are running in.</dd>
-<dt><em>Cannot open log.lammps for writing</em></dt>
-<dd>The default LAMMPS log file cannot be opened.  Check that the
-directory you are running in allows for files to be created.</dd>
-<dt><em>Cannot open logfile</em></dt>
-<dd>The LAMMPS log file named in a command-line argument cannot be opened.
-Check that the path and name are correct.</dd>
-<dt><em>Cannot open logfile %s</em></dt>
-<dd>The LAMMPS log file specified in the input script cannot be opened.
-Check that the path and name are correct.</dd>
-<dt><em>Cannot open molecule file %s</em></dt>
-<dd>The specified file cannot be opened.  Check that the path and name are
-correct.</dd>
-<dt><em>Cannot open nb3b/harmonic potential file %s</em></dt>
-<dd>The specified potential file cannot be opened.  Check that the path
-and name are correct.</dd>
-<dt><em>Cannot open pair_write file</em></dt>
-<dd>The specified output file for pair energies and forces cannot be
-opened.  Check that the path and name are correct.</dd>
-<dt><em>Cannot open print file %s</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot open processors output file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot open restart file %s</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot open restart file for reading - MPI error: %s</em></dt>
-<dd>This error was generated by MPI when reading/writing an MPI-IO restart
-file.</dd>
-<dt><em>Cannot open restart file for writing - MPI error: %s</em></dt>
-<dd>This error was generated by MPI when reading/writing an MPI-IO restart
-file.</dd>
-<dt><em>Cannot open screen file</em></dt>
-<dd>The screen file specified as a command-line argument cannot be
+you are running in. 
+
+<DT><I>Cannot open log.lammps for writing</I> 
+
+<DD>The default LAMMPS log file cannot be opened.  Check that the
+directory you are running in allows for files to be created. 
+
+<DT><I>Cannot open logfile</I> 
+
+<DD>The LAMMPS log file named in a command-line argument cannot be opened.
+Check that the path and name are correct. 
+
+<DT><I>Cannot open logfile %s</I> 
+
+<DD>The LAMMPS log file specified in the input script cannot be opened.
+Check that the path and name are correct. 
+
+<DT><I>Cannot open molecule file %s</I> 
+
+<DD>The specified file cannot be opened.  Check that the path and name are
+correct. 
+
+<DT><I>Cannot open nb3b/harmonic potential file %s</I> 
+
+<DD>The specified potential file cannot be opened.  Check that the path
+and name are correct. 
+
+<DT><I>Cannot open pair_write file</I> 
+
+<DD>The specified output file for pair energies and forces cannot be
+opened.  Check that the path and name are correct. 
+
+<DT><I>Cannot open print file %s</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot open processors output file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot open restart file %s</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot open restart file for reading - MPI error: %s</I> 
+
+<DD>This error was generated by MPI when reading/writing an MPI-IO restart
+file. 
+
+<DT><I>Cannot open restart file for writing - MPI error: %s</I> 
+
+<DD>This error was generated by MPI when reading/writing an MPI-IO restart
+file. 
+
+<DT><I>Cannot open screen file</I> 
+
+<DD>The screen file specified as a command-line argument cannot be
 opened.  Check that the directory you are running in allows for files
-to be created.</dd>
-<dt><em>Cannot open universe log file</em></dt>
-<dd>For a multi-partition run, the master log file cannot be opened.
+to be created. 
+
+<DT><I>Cannot open universe log file</I> 
+
+<DD>For a multi-partition run, the master log file cannot be opened.
 Check that the directory you are running in allows for files to be
-created.</dd>
-<dt><em>Cannot open universe screen file</em></dt>
-<dd>For a multi-partition run, the master screen file cannot be opened.
+created. 
+
+<DT><I>Cannot open universe screen file</I> 
+
+<DD>For a multi-partition run, the master screen file cannot be opened.
 Check that the directory you are running in allows for files to be
-created.</dd>
-<dt><em>Cannot read from restart file - MPI error: %s</em></dt>
-<dd>This error was generated by MPI when reading/writing an MPI-IO restart
-file.</dd>
-<dt><em>Cannot read_data add and merge</em></dt>
-<dd>These options are not yet supported.</dd>
-<dt><em>Cannot read_data after simulation box is defined</em></dt>
-<dd>The read_data command cannot be used after a read_data,
-read_restart, or create_box command.</dd>
-<dt><em>Cannot read_restart after simulation box is defined</em></dt>
-<dd>The read_restart command cannot be used after a read_data,
-read_restart, or create_box command.</dd>
-<dt><em>Cannot redefine variable as a different style</em></dt>
-<dd>An equal-style variable can be re-defined but only if it was
-originally an equal-style variable.</dd>
-<dt><em>Cannot replicate 2d simulation in z dimension</em></dt>
-<dd>The replicate command cannot replicate a 2d simulation in the z
-dimension.</dd>
-<dt><em>Cannot replicate with fixes that store atom quantities</em></dt>
-<dd>Either fixes are defined that create and store atom-based vectors or a
+created. 
+
+<DT><I>Cannot read from restart file - MPI error: %s</I> 
+
+<DD>This error was generated by MPI when reading/writing an MPI-IO restart
+file. 
+
+<DT><I>Cannot read_data add and merge</I> 
+
+<DD>These options are not yet supported. 
+
+<DT><I>Cannot read_data after simulation box is defined</I> 
+
+<DD>The read_data command cannot be used after a read_data,
+read_restart, or create_box command. 
+
+<DT><I>Cannot read_restart after simulation box is defined</I> 
+
+<DD>The read_restart command cannot be used after a read_data,
+read_restart, or create_box command. 
+
+<DT><I>Cannot redefine variable as a different style</I> 
+
+<DD>An equal-style variable can be re-defined but only if it was
+originally an equal-style variable. 
+
+<DT><I>Cannot replicate 2d simulation in z dimension</I> 
+
+<DD>The replicate command cannot replicate a 2d simulation in the z
+dimension. 
+
+<DT><I>Cannot replicate with fixes that store atom quantities</I> 
+
+<DD>Either fixes are defined that create and store atom-based vectors or a
 restart file was read which included atom-based vectors for fixes.
 The replicate command cannot duplicate that information for new atoms.
 You should use the replicate command before fixes are applied to the
-system.</dd>
-<dt><em>Cannot reset timestep with a dynamic region defined</em></dt>
-<dd>Dynamic regions (see the region command) have a time dependence.
+system. 
+
+<DT><I>Cannot reset timestep with a dynamic region defined</I> 
+
+<DD>Dynamic regions (see the region command) have a time dependence.
 Thus you cannot change the timestep when one or more of these
-are defined.</dd>
-<dt><em>Cannot reset timestep with a time-dependent fix defined</em></dt>
-<dd>You cannot reset the timestep when a fix that keeps track of elapsed
-time is in place.</dd>
-<dt><em>Cannot run 2d simulation with nonperiodic Z dimension</em></dt>
-<dd>Use the boundary command to make the z dimension periodic in order to
-run a 2d simulation.</dd>
-<dt><em>Cannot set bond topology types for atom style template</em></dt>
-<dd>The bond, angle, etc types cannot be changed for this atom style since
-they are static settings in the molecule template files.</dd>
-<dt><em>Cannot set both respa pair and inner/middle/outer</em></dt>
-<dd>In the rRESPA integrator, you must compute pairwise potentials either
-all together (pair), or in pieces (inner/middle/outer).  You can&#8217;t do
-both.</dd>
-<dt><em>Cannot set dump_modify flush for dump xtc</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot set mass for this atom style</em></dt>
-<dd>This atom style does not support mass settings for each atom type.
-Instead they are defined on a per-atom basis in the data file.</dd>
-<dt><em>Cannot set meso_rho for this atom style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot set non-zero image flag for non-periodic dimension</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot set non-zero z velocity for 2d simulation</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot set quaternion for atom that has none</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot set respa middle without inner/outer</em></dt>
-<dd>In the rRESPA integrator, you must define both a inner and outer
-setting in order to use a middle setting.</dd>
-<dt><em>Cannot set restart file size - MPI error: %s</em></dt>
-<dd>This error was generated by MPI when reading/writing an MPI-IO restart
-file.</dd>
-<dt><em>Cannot set temperature for fix rigid/nph</em></dt>
-<dd>The temp keyword cannot be specified.</dd>
-<dt><em>Cannot set theta for atom that is not a line</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot set this attribute for this atom style</em></dt>
-<dd>The attribute being set does not exist for the defined atom style.</dd>
-<dt><em>Cannot set variable z velocity for 2d simulation</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot skew triclinic box in z for 2d simulation</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot subtract groups using a dynamic group</em></dt>
-<dd>This operation is not allowed.</dd>
-<dt><em>Cannot union groups using a dynamic group</em></dt>
-<dd>This operation is not allowed.</dd>
-<dt><em>Cannot use -cuda on and -kokkos on together</em></dt>
-<dd>This is not allowed since both packages can use GPUs.</dd>
-<dt><em>Cannot use -cuda on without USER-CUDA installed</em></dt>
-<dd>The USER-CUDA package must be installed via &#8220;make yes-user-cuda&#8221;
-before LAMMPS is built.</dd>
-<dt><em>Cannot use -kokkos on without KOKKOS installed</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use -reorder after -partition</em></dt>
-<dd>Self-explanatory.  See doc page discussion of command-line switches.</dd>
-<dt><em>Cannot use Ewald with 2d simulation</em></dt>
-<dd>The kspace style ewald cannot be used in 2d simulations.  You can use
-2d Ewald in a 3d simulation; see the kspace_modify command.</dd>
-<dt><em>Cannot use Ewald/disp solver on system with no charge, dipole, or LJ particles</em></dt>
-<dd>No atoms in system have a non-zero charge or dipole, or are LJ
+are defined. 
+
+<DT><I>Cannot reset timestep with a time-dependent fix defined</I> 
+
+<DD>You cannot reset the timestep when a fix that keeps track of elapsed
+time is in place. 
+
+<DT><I>Cannot run 2d simulation with nonperiodic Z dimension</I> 
+
+<DD>Use the boundary command to make the z dimension periodic in order to
+run a 2d simulation. 
+
+<DT><I>Cannot set bond topology types for atom style template</I> 
+
+<DD>The bond, angle, etc types cannot be changed for this atom style since
+they are static settings in the molecule template files. 
+
+<DT><I>Cannot set both respa pair and inner/middle/outer</I> 
+
+<DD>In the rRESPA integrator, you must compute pairwise potentials either
+all together (pair), or in pieces (inner/middle/outer).  You can't do
+both. 
+
+<DT><I>Cannot set dump_modify flush for dump xtc</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot set mass for this atom style</I> 
+
+<DD>This atom style does not support mass settings for each atom type.
+Instead they are defined on a per-atom basis in the data file. 
+
+<DT><I>Cannot set meso_rho for this atom style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot set non-zero image flag for non-periodic dimension</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot set non-zero z velocity for 2d simulation</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot set quaternion for atom that has none</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot set respa middle without inner/outer</I> 
+
+<DD>In the rRESPA integrator, you must define both a inner and outer
+setting in order to use a middle setting. 
+
+<DT><I>Cannot set restart file size - MPI error: %s</I> 
+
+<DD>This error was generated by MPI when reading/writing an MPI-IO restart
+file. 
+
+<DT><I>Cannot set temperature for fix rigid/nph</I> 
+
+<DD>The temp keyword cannot be specified. 
+
+<DT><I>Cannot set theta for atom that is not a line</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot set this attribute for this atom style</I> 
+
+<DD>The attribute being set does not exist for the defined atom style. 
+
+<DT><I>Cannot set variable z velocity for 2d simulation</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot skew triclinic box in z for 2d simulation</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot subtract groups using a dynamic group</I> 
+
+<DD>This operation is not allowed. 
+
+<DT><I>Cannot union groups using a dynamic group</I> 
+
+<DD>This operation is not allowed. 
+
+<DT><I>Cannot use -cuda on and -kokkos on together</I> 
+
+<DD>This is not allowed since both packages can use GPUs. 
+
+<DT><I>Cannot use -cuda on without USER-CUDA installed</I> 
+
+<DD>The USER-CUDA package must be installed via "make yes-user-cuda"
+before LAMMPS is built. 
+
+<DT><I>Cannot use -kokkos on without KOKKOS installed</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use -reorder after -partition</I> 
+
+<DD>Self-explanatory.  See doc page discussion of command-line switches. 
+
+<DT><I>Cannot use Ewald with 2d simulation</I> 
+
+<DD>The kspace style ewald cannot be used in 2d simulations.  You can use
+2d Ewald in a 3d simulation; see the kspace_modify command. 
+
+<DT><I>Cannot use Ewald/disp solver on system with no charge, dipole, or LJ particles</I> 
+
+<DD>No atoms in system have a non-zero charge or dipole, or are LJ
 particles.  Change charges/dipoles or change options of the kspace
-solver/pair style.</dd>
-<dt><em>Cannot use EwaldDisp with 2d simulation</em></dt>
-<dd>This is a current restriction of this command.</dd>
-<dt><em>Cannot use GPU package with USER-CUDA package enabled</em></dt>
-<dd>You cannot use both the GPU and USER-CUDA packages
-together.  Use one or the other.</dd>
-<dt><em>Cannot use Kokkos pair style with rRESPA inner/middle</em></dt>
-<dd>rRESPA inner/middle options are not yet supported by Kokkos.</dd>
-<dt><em>Cannot use NEB unless atom map exists</em></dt>
-<dd>Use the atom_modify command to create an atom map.</dd>
-<dt><em>Cannot use NEB with a single replica</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use NEB with atom_modify sort enabled</em></dt>
-<dd>This is current restriction for NEB implemented in LAMMPS.</dd>
-<dt><em>Cannot use PPPM with 2d simulation</em></dt>
-<dd>The kspace style pppm cannot be used in 2d simulations.  You can use
-2d PPPM in a 3d simulation; see the kspace_modify command.</dd>
-<dt><em>Cannot use PPPMDisp with 2d simulation</em></dt>
-<dd>The kspace style pppm/disp cannot be used in 2d simulations.  You can
-use 2d pppm/disp in a 3d simulation; see the kspace_modify command.</dd>
-<dt><em>Cannot use PRD with a changing box</em></dt>
-<dd>The current box dimensions are not copied between replicas</dd>
-<dt><em>Cannot use PRD with a time-dependent fix defined</em></dt>
-<dd>PRD alters the timestep in ways that will mess up these fixes.</dd>
-<dt><em>Cannot use PRD with a time-dependent region defined</em></dt>
-<dd>PRD alters the timestep in ways that will mess up these regions.</dd>
-<dt><em>Cannot use PRD with atom_modify sort enabled</em></dt>
-<dd>This is a current restriction of PRD.  You must turn off sorting,
-which is enabled by default, via the atom_modify command.</dd>
-<dt><em>Cannot use PRD with multi-processor replicas unless atom map exists</em></dt>
-<dd>Use the atom_modify command to create an atom map.</dd>
-<dt><em>Cannot use TAD unless atom map exists for NEB</em></dt>
-<dd>See atom_modify map command to set this.</dd>
-<dt><em>Cannot use TAD with a single replica for NEB</em></dt>
-<dd>NEB requires multiple replicas.</dd>
-<dt><em>Cannot use TAD with atom_modify sort enabled for NEB</em></dt>
-<dd>This is a current restriction of NEB.</dd>
-<dt><em>Cannot use a damped dynamics min style with fix box/relax</em></dt>
-<dd>This is a current restriction in LAMMPS.  Use another minimizer
-style.</dd>
-<dt><em>Cannot use a damped dynamics min style with per-atom DOF</em></dt>
-<dd>This is a current restriction in LAMMPS.  Use another minimizer
-style.</dd>
-<dt><em>Cannot use append/atoms in periodic dimension</em></dt>
-<dd>The boundary style of the face where atoms are added can not be of
-type p (periodic).</dd>
-<dt><em>Cannot use atomfile-style variable unless atom map exists</em></dt>
-<dd>Self-explanatory.  See the atom_modify command to create a map.</dd>
-<dt><em>Cannot use both com and bias with compute temp/chunk</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use chosen neighbor list style with buck/kk</em></dt>
-<dd>That style is not supported by Kokkos.</dd>
-<dt><em>Cannot use chosen neighbor list style with coul/cut/kk</em></dt>
-<dd>That style is not supported by Kokkos.</dd>
-<dt><em>Cannot use chosen neighbor list style with coul/dsf/kk</em></dt>
-<dd>That style is not supported by Kokkos.</dd>
-<dt><em>Cannot use chosen neighbor list style with coul/wolf/kk</em></dt>
-<dd>That style is not supported by Kokkos.</dd>
-<dt><em>Cannot use chosen neighbor list style with lj/cut/coul/cut/kk</em></dt>
-<dd>That style is not supported by Kokkos.</dd>
-<dt><em>Cannot use chosen neighbor list style with lj/cut/coul/long/kk</em></dt>
-<dd>That style is not supported by Kokkos.</dd>
-<dt><em>Cannot use chosen neighbor list style with lj/cut/kk</em></dt>
-<dd>That style is not supported by Kokkos.</dd>
-<dt><em>Cannot use chosen neighbor list style with pair eam/kk</em></dt>
-<dd>That style is not supported by Kokkos.</dd>
-<dt><em>Cannot use compute chunk/atom bin z for 2d model</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use compute cluster/atom unless atoms have IDs</em></dt>
-<dd>Atom IDs are used to identify clusters.</dd>
-<dt><em>Cannot use create_atoms rotate unless single style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use create_bonds unless atoms have IDs</em></dt>
-<dd>This command requires a mapping from global atom IDs to local atoms,
-but the atoms that have been defined have no IDs.</dd>
-<dt><em>Cannot use create_bonds with non-molecular system</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use cwiggle in variable formula between runs</em></dt>
-<dd>This is a function of elapsed time.</dd>
-<dt><em>Cannot use delete_atoms bond yes with atom_style template</em></dt>
-<dd>This is because the bonds for that atom style are hardwired in the
-molecule template.</dd>
-<dt><em>Cannot use delete_atoms unless atoms have IDs</em></dt>
-<dd>Your atoms do not have IDs, so the delete_atoms command cannot be
-used.</dd>
-<dt><em>Cannot use delete_bonds with non-molecular system</em></dt>
-<dd>Your choice of atom style does not have bonds.</dd>
-<dt><em>Cannot use dump_modify fileper without % in dump file name</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use dump_modify nfile without % in dump file name</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use dynamic group with fix adapt atom</em></dt>
-<dd>This is not yet supported.</dd>
-<dt><em>Cannot use fix TMD unless atom map exists</em></dt>
-<dd>Using this fix requires the ability to lookup an atom index, which is
+solver/pair style. 
+
+<DT><I>Cannot use EwaldDisp with 2d simulation</I> 
+
+<DD>This is a current restriction of this command. 
+
+<DT><I>Cannot use GPU package with USER-CUDA package enabled</I> 
+
+<DD>You cannot use both the GPU and USER-CUDA packages
+together.  Use one or the other. 
+
+<DT><I>Cannot use Kokkos pair style with rRESPA inner/middle</I> 
+
+<DD>rRESPA inner/middle options are not yet supported by Kokkos. 
+
+<DT><I>Cannot use NEB unless atom map exists</I> 
+
+<DD>Use the atom_modify command to create an atom map. 
+
+<DT><I>Cannot use NEB with a single replica</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use NEB with atom_modify sort enabled</I> 
+
+<DD>This is current restriction for NEB implemented in LAMMPS. 
+
+<DT><I>Cannot use PPPM with 2d simulation</I> 
+
+<DD>The kspace style pppm cannot be used in 2d simulations.  You can use
+2d PPPM in a 3d simulation; see the kspace_modify command. 
+
+<DT><I>Cannot use PPPMDisp with 2d simulation</I> 
+
+<DD>The kspace style pppm/disp cannot be used in 2d simulations.  You can
+use 2d pppm/disp in a 3d simulation; see the kspace_modify command. 
+
+<DT><I>Cannot use PRD with a changing box</I> 
+
+<DD>The current box dimensions are not copied between replicas 
+
+<DT><I>Cannot use PRD with a time-dependent fix defined</I> 
+
+<DD>PRD alters the timestep in ways that will mess up these fixes. 
+
+<DT><I>Cannot use PRD with a time-dependent region defined</I> 
+
+<DD>PRD alters the timestep in ways that will mess up these regions. 
+
+<DT><I>Cannot use PRD with atom_modify sort enabled</I> 
+
+<DD>This is a current restriction of PRD.  You must turn off sorting,
+which is enabled by default, via the atom_modify command. 
+
+<DT><I>Cannot use PRD with multi-processor replicas unless atom map exists</I> 
+
+<DD>Use the atom_modify command to create an atom map. 
+
+<DT><I>Cannot use TAD unless atom map exists for NEB</I> 
+
+<DD>See atom_modify map command to set this. 
+
+<DT><I>Cannot use TAD with a single replica for NEB</I> 
+
+<DD>NEB requires multiple replicas. 
+
+<DT><I>Cannot use TAD with atom_modify sort enabled for NEB</I> 
+
+<DD>This is a current restriction of NEB. 
+
+<DT><I>Cannot use a damped dynamics min style with fix box/relax</I> 
+
+<DD>This is a current restriction in LAMMPS.  Use another minimizer
+style. 
+
+<DT><I>Cannot use a damped dynamics min style with per-atom DOF</I> 
+
+<DD>This is a current restriction in LAMMPS.  Use another minimizer
+style. 
+
+<DT><I>Cannot use append/atoms in periodic dimension</I> 
+
+<DD>The boundary style of the face where atoms are added can not be of
+type p (periodic). 
+
+<DT><I>Cannot use atomfile-style variable unless atom map exists</I> 
+
+<DD>Self-explanatory.  See the atom_modify command to create a map. 
+
+<DT><I>Cannot use both com and bias with compute temp/chunk</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use chosen neighbor list style with buck/kk</I> 
+
+<DD>That style is not supported by Kokkos. 
+
+<DT><I>Cannot use chosen neighbor list style with coul/cut/kk</I> 
+
+<DD>That style is not supported by Kokkos. 
+
+<DT><I>Cannot use chosen neighbor list style with coul/dsf/kk</I> 
+
+<DD>That style is not supported by Kokkos. 
+
+<DT><I>Cannot use chosen neighbor list style with coul/wolf/kk</I> 
+
+<DD>That style is not supported by Kokkos. 
+
+<DT><I>Cannot use chosen neighbor list style with lj/cut/coul/cut/kk</I> 
+
+<DD>That style is not supported by Kokkos. 
+
+<DT><I>Cannot use chosen neighbor list style with lj/cut/coul/long/kk</I> 
+
+<DD>That style is not supported by Kokkos. 
+
+<DT><I>Cannot use chosen neighbor list style with lj/cut/kk</I> 
+
+<DD>That style is not supported by Kokkos. 
+
+<DT><I>Cannot use chosen neighbor list style with pair eam/kk</I> 
+
+<DD>That style is not supported by Kokkos. 
+
+<DT><I>Cannot use compute chunk/atom bin z for 2d model</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use compute cluster/atom unless atoms have IDs</I> 
+
+<DD>Atom IDs are used to identify clusters. 
+
+<DT><I>Cannot use create_atoms rotate unless single style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use create_bonds unless atoms have IDs</I> 
+
+<DD>This command requires a mapping from global atom IDs to local atoms,
+but the atoms that have been defined have no IDs. 
+
+<DT><I>Cannot use create_bonds with non-molecular system</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use cwiggle in variable formula between runs</I> 
+
+<DD>This is a function of elapsed time. 
+
+<DT><I>Cannot use delete_atoms bond yes with atom_style template</I> 
+
+<DD>This is because the bonds for that atom style are hardwired in the
+molecule template. 
+
+<DT><I>Cannot use delete_atoms unless atoms have IDs</I> 
+
+<DD>Your atoms do not have IDs, so the delete_atoms command cannot be
+used. 
+
+<DT><I>Cannot use delete_bonds with non-molecular system</I> 
+
+<DD>Your choice of atom style does not have bonds. 
+
+<DT><I>Cannot use dump_modify fileper without % in dump file name</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use dump_modify nfile without % in dump file name</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use dynamic group with fix adapt atom</I> 
+
+<DD>This is not yet supported. 
+
+<DT><I>Cannot use fix TMD unless atom map exists</I> 
+
+<DD>Using this fix requires the ability to lookup an atom index, which is
 provided by an atom map.  An atom map does not exist (by default) for
 non-molecular problems.  Using the atom_modify map command will force
-an atom map to be created.</dd>
-<dt><em>Cannot use fix ave/spatial z for 2 dimensional model</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use fix bond/break with non-molecular systems</em></dt>
-<dd>Only systems with bonds that can be changed can be used.  Atom_style
-template does not qualify.</dd>
-<dt><em>Cannot use fix bond/create with non-molecular systems</em></dt>
-<dd>Only systems with bonds that can be changed can be used.  Atom_style
-template does not qualify.</dd>
-<dt><em>Cannot use fix bond/swap with non-molecular systems</em></dt>
-<dd>Only systems with bonds that can be changed can be used.  Atom_style
-template does not qualify.</dd>
-<dt><em>Cannot use fix box/relax on a 2nd non-periodic dimension</em></dt>
-<dd>When specifying an off-diagonal pressure component, the 2nd of the two
+an atom map to be created. 
+
+<DT><I>Cannot use fix ave/spatial z for 2 dimensional model</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use fix bond/break with non-molecular systems</I> 
+
+<DD>Only systems with bonds that can be changed can be used.  Atom_style
+template does not qualify. 
+
+<DT><I>Cannot use fix bond/create with non-molecular systems</I> 
+
+<DD>Only systems with bonds that can be changed can be used.  Atom_style
+template does not qualify. 
+
+<DT><I>Cannot use fix bond/swap with non-molecular systems</I> 
+
+<DD>Only systems with bonds that can be changed can be used.  Atom_style
+template does not qualify. 
+
+<DT><I>Cannot use fix box/relax on a 2nd non-periodic dimension</I> 
+
+<DD>When specifying an off-diagonal pressure component, the 2nd of the two
 dimensions must be periodic.  E.g. if the xy component is specified,
-then the y dimension must be periodic.</dd>
-<dt><em>Cannot use fix box/relax on a non-periodic dimension</em></dt>
-<dd>When specifying a diagonal pressure component, the dimension must be
-periodic.</dd>
-<dt><em>Cannot use fix box/relax with both relaxation and scaling on a tilt factor</em></dt>
-<dd>When specifying scaling on a tilt factor component, that component can not
+then the y dimension must be periodic. 
+
+<DT><I>Cannot use fix box/relax on a non-periodic dimension</I> 
+
+<DD>When specifying a diagonal pressure component, the dimension must be
+periodic. 
+
+<DT><I>Cannot use fix box/relax with both relaxation and scaling on a tilt factor</I> 
+
+<DD>When specifying scaling on a tilt factor component, that component can not
 also be controlled by the barostat. E.g. if scalexy yes is specified and
-also keyword tri or xy, this is wrong.</dd>
-<dt><em>Cannot use fix box/relax with tilt factor scaling on a 2nd non-periodic dimension</em></dt>
-<dd>When specifying scaling on a tilt factor component, the 2nd of the two
+also keyword tri or xy, this is wrong. 
+
+<DT><I>Cannot use fix box/relax with tilt factor scaling on a 2nd non-periodic dimension</I> 
+
+<DD>When specifying scaling on a tilt factor component, the 2nd of the two
 dimensions must be periodic.  E.g. if the xy component is specified,
-then the y dimension must be periodic.</dd>
-<dt><em>Cannot use fix deform on a shrink-wrapped boundary</em></dt>
-<dd>The x, y, z options cannot be applied to shrink-wrapped
-dimensions.</dd>
-<dt><em>Cannot use fix deform tilt on a shrink-wrapped 2nd dim</em></dt>
-<dd>This is because the shrink-wrapping will change the value
-of the strain implied by the tilt factor.</dd>
-<dt><em>Cannot use fix deform trate on a box with zero tilt</em></dt>
-<dd>The trate style alters the current strain.</dd>
-<dt><em>Cannot use fix deposit rigid and not molecule</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use fix deposit rigid and shake</em></dt>
-<dd>These two attributes are conflicting.</dd>
-<dt><em>Cannot use fix deposit shake and not molecule</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use fix enforce2d with 3d simulation</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use fix gcmc in a 2d simulation</em></dt>
-<dd>Fix gcmc is set up to run in 3d only. No 2d simulations with fix gcmc
-are allowed.</dd>
-<dt><em>Cannot use fix gcmc shake and not molecule</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use fix msst without per-type mass defined</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use fix npt and fix deform on same component of stress tensor</em></dt>
-<dd>This would be changing the same box dimension twice.</dd>
-<dt><em>Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension</em></dt>
-<dd>When specifying an off-diagonal pressure component, the 2nd of the two
+then the y dimension must be periodic. 
+
+<DT><I>Cannot use fix deform on a shrink-wrapped boundary</I> 
+
+<DD>The x, y, z options cannot be applied to shrink-wrapped
+dimensions. 
+
+<DT><I>Cannot use fix deform tilt on a shrink-wrapped 2nd dim</I> 
+
+<DD>This is because the shrink-wrapping will change the value
+of the strain implied by the tilt factor. 
+
+<DT><I>Cannot use fix deform trate on a box with zero tilt</I> 
+
+<DD>The trate style alters the current strain. 
+
+<DT><I>Cannot use fix deposit rigid and not molecule</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use fix deposit rigid and shake</I> 
+
+<DD>These two attributes are conflicting. 
+
+<DT><I>Cannot use fix deposit shake and not molecule</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use fix enforce2d with 3d simulation</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use fix gcmc in a 2d simulation</I> 
+
+<DD>Fix gcmc is set up to run in 3d only. No 2d simulations with fix gcmc
+are allowed. 
+
+<DT><I>Cannot use fix gcmc shake and not molecule</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use fix msst without per-type mass defined</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use fix npt and fix deform on same component of stress tensor</I> 
+
+<DD>This would be changing the same box dimension twice. 
+
+<DT><I>Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension</I> 
+
+<DD>When specifying an off-diagonal pressure component, the 2nd of the two
 dimensions must be periodic.  E.g. if the xy component is specified,
-then the y dimension must be periodic.</dd>
-<dt><em>Cannot use fix nvt/npt/nph on a non-periodic dimension</em></dt>
-<dd>When specifying a diagonal pressure component, the dimension must be
-periodic.</dd>
-<dt><em>Cannot use fix nvt/npt/nph with both xy dynamics and xy scaling</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use fix nvt/npt/nph with both xz dynamics and xz scaling</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use fix nvt/npt/nph with both yz dynamics and yz scaling</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use fix nvt/npt/nph with xy scaling when y is non-periodic dimension</em></dt>
-<dd>The 2nd dimension in the barostatted tilt factor must be periodic.</dd>
-<dt><em>Cannot use fix nvt/npt/nph with xz scaling when z is non-periodic dimension</em></dt>
-<dd>The 2nd dimension in the barostatted tilt factor must be periodic.</dd>
-<dt><em>Cannot use fix nvt/npt/nph with yz scaling when z is non-periodic dimension</em></dt>
-<dd>The 2nd dimension in the barostatted tilt factor must be periodic.</dd>
-<dt><em>Cannot use fix pour rigid and not molecule</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use fix pour rigid and shake</em></dt>
-<dd>These two attributes are conflicting.</dd>
-<dt><em>Cannot use fix pour shake and not molecule</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use fix pour with triclinic box</em></dt>
-<dd>This option is not yet supported.</dd>
-<dt><em>Cannot use fix press/berendsen and fix deform on same component of stress tensor</em></dt>
-<dd>These commands both change the box size/shape, so you cannot use both
-together.</dd>
-<dt><em>Cannot use fix press/berendsen on a non-periodic dimension</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use fix press/berendsen with triclinic box</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use fix reax/bonds without pair_style reax</em></dt>
-<dd>Self-explantory.</dd>
-<dt><em>Cannot use fix rigid npt/nph and fix deform on same component of stress tensor</em></dt>
-<dd>This would be changing the same box dimension twice.</dd>
-<dt><em>Cannot use fix rigid npt/nph on a non-periodic dimension</em></dt>
-<dd>When specifying a diagonal pressure component, the dimension must be
-periodic.</dd>
-<dt><em>Cannot use fix rigid/small npt/nph on a non-periodic dimension</em></dt>
-<dd>When specifying a diagonal pressure component, the dimension must be
-periodic.</dd>
-<dt><em>Cannot use fix shake with non-molecular system</em></dt>
-<dd>Your choice of atom style does not have bonds.</dd>
-<dt><em>Cannot use fix ttm with 2d simulation</em></dt>
-<dd>This is a current restriction of this fix due to the grid it creates.</dd>
-<dt><em>Cannot use fix ttm with triclinic box</em></dt>
-<dd>This is a current restriction of this fix due to the grid it creates.</dd>
-<dt><em>Cannot use fix tune/kspace without a kspace style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use fix tune/kspace without a pair style</em></dt>
-<dd>This fix (tune/kspace) can only be used when a pair style has been specified.</dd>
-<dt><em>Cannot use fix wall in periodic dimension</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use fix wall zlo/zhi for a 2d simulation</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use fix wall/reflect in periodic dimension</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use fix wall/reflect zlo/zhi for a 2d simulation</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use fix wall/srd in periodic dimension</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use fix wall/srd more than once</em></dt>
-<dd>Nor is their a need to since multiple walls can be specified
-in one command.</dd>
-<dt><em>Cannot use fix wall/srd without fix srd</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use fix wall/srd zlo/zhi for a 2d simulation</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use fix_deposit unless atoms have IDs</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use fix_pour unless atoms have IDs</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use include command within an if command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use lines with fix srd unless overlap is set</em></dt>
-<dd>This is because line segements are connected to each other.</dd>
-<dt><em>Cannot use multiple fix wall commands with pair brownian</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use multiple fix wall commands with pair lubricate</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use multiple fix wall commands with pair lubricate/poly</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use multiple fix wall commands with pair lubricateU</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use neigh_modify exclude with GPU neighbor builds</em></dt>
-<dd>This is a current limitation of the GPU implementation
-in LAMMPS.</dd>
-<dt><em>Cannot use neighbor bins - box size &lt;&lt; cutoff</em></dt>
-<dd>Too many neighbor bins will be created.  This typically happens when
+then the y dimension must be periodic. 
+
+<DT><I>Cannot use fix nvt/npt/nph on a non-periodic dimension</I> 
+
+<DD>When specifying a diagonal pressure component, the dimension must be
+periodic. 
+
+<DT><I>Cannot use fix nvt/npt/nph with both xy dynamics and xy scaling</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use fix nvt/npt/nph with both xz dynamics and xz scaling</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use fix nvt/npt/nph with both yz dynamics and yz scaling</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use fix nvt/npt/nph with xy scaling when y is non-periodic dimension</I> 
+
+<DD>The 2nd dimension in the barostatted tilt factor must be periodic. 
+
+<DT><I>Cannot use fix nvt/npt/nph with xz scaling when z is non-periodic dimension</I> 
+
+<DD>The 2nd dimension in the barostatted tilt factor must be periodic. 
+
+<DT><I>Cannot use fix nvt/npt/nph with yz scaling when z is non-periodic dimension</I> 
+
+<DD>The 2nd dimension in the barostatted tilt factor must be periodic. 
+
+<DT><I>Cannot use fix pour rigid and not molecule</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use fix pour rigid and shake</I> 
+
+<DD>These two attributes are conflicting. 
+
+<DT><I>Cannot use fix pour shake and not molecule</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use fix pour with triclinic box</I> 
+
+<DD>This option is not yet supported. 
+
+<DT><I>Cannot use fix press/berendsen and fix deform on same component of stress tensor</I> 
+
+<DD>These commands both change the box size/shape, so you cannot use both
+together. 
+
+<DT><I>Cannot use fix press/berendsen on a non-periodic dimension</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use fix press/berendsen with triclinic box</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use fix reax/bonds without pair_style reax</I> 
+
+<DD>Self-explantory. 
+
+<DT><I>Cannot use fix rigid npt/nph and fix deform on same component of stress tensor</I> 
+
+<DD>This would be changing the same box dimension twice. 
+
+<DT><I>Cannot use fix rigid npt/nph on a non-periodic dimension</I> 
+
+<DD>When specifying a diagonal pressure component, the dimension must be
+periodic. 
+
+<DT><I>Cannot use fix rigid/small npt/nph on a non-periodic dimension</I> 
+
+<DD>When specifying a diagonal pressure component, the dimension must be
+periodic. 
+
+<DT><I>Cannot use fix shake with non-molecular system</I> 
+
+<DD>Your choice of atom style does not have bonds. 
+
+<DT><I>Cannot use fix ttm with 2d simulation</I> 
+
+<DD>This is a current restriction of this fix due to the grid it creates. 
+
+<DT><I>Cannot use fix ttm with triclinic box</I> 
+
+<DD>This is a current restriction of this fix due to the grid it creates. 
+
+<DT><I>Cannot use fix tune/kspace without a kspace style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use fix tune/kspace without a pair style</I> 
+
+<DD>This fix (tune/kspace) can only be used when a pair style has been specified. 
+
+<DT><I>Cannot use fix wall in periodic dimension</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use fix wall zlo/zhi for a 2d simulation</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use fix wall/reflect in periodic dimension</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use fix wall/reflect zlo/zhi for a 2d simulation</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use fix wall/srd in periodic dimension</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use fix wall/srd more than once</I> 
+
+<DD>Nor is their a need to since multiple walls can be specified
+in one command. 
+
+<DT><I>Cannot use fix wall/srd without fix srd</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use fix wall/srd zlo/zhi for a 2d simulation</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use fix_deposit unless atoms have IDs</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use fix_pour unless atoms have IDs</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use include command within an if command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use lines with fix srd unless overlap is set</I> 
+
+<DD>This is because line segements are connected to each other. 
+
+<DT><I>Cannot use multiple fix wall commands with pair brownian</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use multiple fix wall commands with pair lubricate</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use multiple fix wall commands with pair lubricate/poly</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use multiple fix wall commands with pair lubricateU</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use neigh_modify exclude with GPU neighbor builds</I> 
+
+<DD>This is a current limitation of the GPU implementation
+in LAMMPS. 
+
+<DT><I>Cannot use neighbor bins - box size << cutoff</I> 
+
+<DD>Too many neighbor bins will be created.  This typically happens when
 the simulation box is very small in some dimension, compared to the
-neighbor cutoff.  Use the &#8220;nsq&#8221; style instead of &#8220;bin&#8221; style.</dd>
-<dt><em>Cannot use newton pair with beck/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with born/coul/long/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with born/coul/wolf/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with born/gpu pair style</em></dt>
-<dd>Self-explantory.</dd>
-<dt><em>Cannot use newton pair with buck/coul/cut/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with buck/coul/long/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with buck/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with colloid/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with coul/cut/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with coul/debye/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with coul/dsf/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with coul/long/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with dipole/cut/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with dpd/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with dpd/tstat/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with eam/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with gauss/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with gayberne/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with lj/charmm/coul/long/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with lj/class2/coul/long/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with lj/class2/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with lj/cut/coul/cut/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with lj/cut/coul/debye/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with lj/cut/coul/dsf/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with lj/cut/coul/long/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with lj/cut/coul/msm/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with lj/cut/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with lj/expand/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with lj/gromacs/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with lj96/cut/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with mie/cut/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with morse/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with resquared/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with soft/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with table/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with yukawa/colloid/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use newton pair with yukawa/gpu pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use non-zero forces in an energy minimization</em></dt>
-<dd>Fix setforce cannot be used in this manner.  Use fix addforce
-instead.</dd>
-<dt><em>Cannot use non-zero z offset in read_data for 2d simulation</em></dt>
-<dd>The offset option is not yet supported.</dd>
-<dt><em>Cannot use nonperiodic boundares with fix ttm</em></dt>
-<dd>This fix requires a fully periodic simulation box.</dd>
-<dt><em>Cannot use nonperiodic boundaries with Ewald</em></dt>
-<dd>For kspace style ewald, all 3 dimensions must have periodic boundaries
+neighbor cutoff.  Use the "nsq" style instead of "bin" style. 
+
+<DT><I>Cannot use newton pair with beck/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with born/coul/long/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with born/coul/wolf/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with born/gpu pair style</I> 
+
+<DD>Self-explantory. 
+
+<DT><I>Cannot use newton pair with buck/coul/cut/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with buck/coul/long/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with buck/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with colloid/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with coul/cut/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with coul/debye/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with coul/dsf/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with coul/long/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with dipole/cut/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with dpd/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with dpd/tstat/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with eam/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with gauss/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with gayberne/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with lj/charmm/coul/long/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with lj/class2/coul/long/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with lj/class2/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with lj/cut/coul/cut/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with lj/cut/coul/debye/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with lj/cut/coul/dsf/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with lj/cut/coul/long/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with lj/cut/coul/msm/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with lj/cut/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with lj/expand/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with lj/gromacs/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with lj96/cut/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with mie/cut/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with morse/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with resquared/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with soft/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with table/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with yukawa/colloid/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use newton pair with yukawa/gpu pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use non-zero forces in an energy minimization</I> 
+
+<DD>Fix setforce cannot be used in this manner.  Use fix addforce
+instead. 
+
+<DT><I>Cannot use non-zero z offset in read_data for 2d simulation</I> 
+
+<DD>The offset option is not yet supported. 
+
+<DT><I>Cannot use nonperiodic boundares with fix ttm</I> 
+
+<DD>This fix requires a fully periodic simulation box. 
+
+<DT><I>Cannot use nonperiodic boundaries with Ewald</I> 
+
+<DD>For kspace style ewald, all 3 dimensions must have periodic boundaries
 unless you use the kspace_modify command to define a 2d slab with a
-non-periodic z dimension.</dd>
-<dt><em>Cannot use nonperiodic boundaries with EwaldDisp</em></dt>
-<dd>For kspace style ewald/disp, all 3 dimensions must have periodic
+non-periodic z dimension. 
+
+<DT><I>Cannot use nonperiodic boundaries with EwaldDisp</I> 
+
+<DD>For kspace style ewald/disp, all 3 dimensions must have periodic
 boundaries unless you use the kspace_modify command to define a 2d
-slab with a non-periodic z dimension.</dd>
-<dt><em>Cannot use nonperiodic boundaries with PPPM</em></dt>
-<dd>For kspace style pppm, all 3 dimensions must have periodic boundaries
+slab with a non-periodic z dimension. 
+
+<DT><I>Cannot use nonperiodic boundaries with PPPM</I> 
+
+<DD>For kspace style pppm, all 3 dimensions must have periodic boundaries
 unless you use the kspace_modify command to define a 2d slab with a
-non-periodic z dimension.</dd>
-<dt><em>Cannot use nonperiodic boundaries with PPPMDisp</em></dt>
-<dd>For kspace style pppm/disp, all 3 dimensions must have periodic
+non-periodic z dimension. 
+
+<DT><I>Cannot use nonperiodic boundaries with PPPMDisp</I> 
+
+<DD>For kspace style pppm/disp, all 3 dimensions must have periodic
 boundaries unless you use the kspace_modify command to define a 2d
-slab with a non-periodic z dimension.</dd>
-<dt><em>Cannot use order greater than 8 with pppm/gpu.</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use package gpu neigh yes with triclinic box</em></dt>
-<dd>This is a current restriction in LAMMPS.</dd>
-<dt><em>Cannot use pair hybrid with GPU neighbor list builds</em></dt>
-<dd>Neighbor list builds must be done on the CPU for this pair style.</dd>
-<dt><em>Cannot use pair tail corrections with 2d simulations</em></dt>
-<dd>The correction factors are only currently defined for 3d systems.</dd>
-<dt><em>Cannot use processors part command without using partitions</em></dt>
-<dd>See the command-line -partition switch.</dd>
-<dt><em>Cannot use ramp in variable formula between runs</em></dt>
-<dd>This is because the ramp() function is time dependent.</dd>
-<dt><em>Cannot use region INF or EDGE when box does not exist</em></dt>
-<dd>Regions that extend to the box boundaries can only be used after the
-create_box command has been used.</dd>
-<dt><em>Cannot use set atom with no atom IDs defined</em></dt>
-<dd>Atom IDs are not defined, so they cannot be used to identify an atom.</dd>
-<dt><em>Cannot use set mol with no molecule IDs defined</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use swiggle in variable formula between runs</em></dt>
-<dd>This is a function of elapsed time.</dd>
-<dt><em>Cannot use tris with fix srd unless overlap is set</em></dt>
-<dd>This is because triangles are connected to each other.</dd>
-<dt><em>Cannot use variable energy with constant efield in fix efield</em></dt>
-<dd>LAMMPS computes the energy itself when the E-field is constant.</dd>
-<dt><em>Cannot use variable energy with constant force in fix addforce</em></dt>
-<dd>This is because for constant force, LAMMPS can compute the change
-in energy directly.</dd>
-<dt><em>Cannot use variable every setting for dump dcd</em></dt>
-<dd>The format of DCD dump files requires snapshots be output
-at a constant frequency.</dd>
-<dt><em>Cannot use variable every setting for dump xtc</em></dt>
-<dd>The format of this file requires snapshots at regular intervals.</dd>
-<dt><em>Cannot use vdisplace in variable formula between runs</em></dt>
-<dd>This is a function of elapsed time.</dd>
-<dt><em>Cannot use velocity bias command without temp keyword</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use velocity create loop all unless atoms have IDs</em></dt>
-<dd>Atoms in the simulation to do not have IDs, so this style
-of velocity creation cannot be performed.</dd>
-<dt><em>Cannot use wall in periodic dimension</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use write_restart fileper without % in restart file name</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot use write_restart nfile without % in restart file name</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot wiggle and shear fix wall/gran</em></dt>
-<dd>Cannot specify both options at the same time.</dd>
-<dt><em>Cannot write to restart file - MPI error: %s</em></dt>
-<dd>This error was generated by MPI when reading/writing an MPI-IO restart
-file.</dd>
-<dt><em>Cannot yet use KSpace solver with grid with comm style tiled</em></dt>
-<dd>This is current restriction in LAMMPS.</dd>
-<dt><em>Cannot yet use comm_style tiled with multi-mode comm</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot yet use comm_style tiled with triclinic box</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot yet use fix bond/break with this improper style</em></dt>
-<dd>This is a current restriction in LAMMPS.</dd>
-<dt><em>Cannot yet use fix bond/create with this improper style</em></dt>
-<dd>This is a current restriction in LAMMPS.</dd>
-<dt><em>Cannot zero Langevin force of 0 atoms</em></dt>
-<dd>The group has zero atoms, so you cannot request its force
-be zeroed.</dd>
-<dt><em>Cannot zero gld force for zero atoms</em></dt>
-<dd>There are no atoms currently in the group.</dd>
-<dt><em>Cannot zero momentum of no atoms</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Change_box command before simulation box is defined</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Change_box volume used incorrectly</em></dt>
-<dd>The &#8220;dim volume&#8221; option must be used immediately following one or two
-settings for &#8220;dim1 ...&#8221; (and optionally &#8220;dim2 ...&#8221;) and must be for a
-different dimension, i.e. dim != dim1 and dim != dim2.</dd>
-<dt><em>Chunk/atom compute does not exist for compute angmom/chunk</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Chunk/atom compute does not exist for compute com/chunk</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Chunk/atom compute does not exist for compute gyration/chunk</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Chunk/atom compute does not exist for compute inertia/chunk</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Chunk/atom compute does not exist for compute msd/chunk</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Chunk/atom compute does not exist for compute omega/chunk</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Chunk/atom compute does not exist for compute property/chunk</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Chunk/atom compute does not exist for compute temp/chunk</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Chunk/atom compute does not exist for compute torque/chunk</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Chunk/atom compute does not exist for compute vcm/chunk</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Chunk/atom compute does not exist for fix ave/chunk</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Comm tiled invalid index in box drop brick</em></dt>
-<dd>Internal error check in comm_style tiled which should not occur.
-Contact the developers.</dd>
-<dt><em>Comm tiled mis-match in box drop brick</em></dt>
-<dd>Internal error check in comm_style tiled which should not occur.
-Contact the developers.</dd>
-<dt><em>Comm_modify group != atom_modify first group</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Communication cutoff for comm_style tiled cannot exceed periodic box length</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Communication cutoff too small for SNAP micro load balancing</em></dt>
-<dd>This can happen if you change the neighbor skin after your pair_style
+slab with a non-periodic z dimension. 
+
+<DT><I>Cannot use order greater than 8 with pppm/gpu.</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use package gpu neigh yes with triclinic box</I> 
+
+<DD>This is a current restriction in LAMMPS. 
+
+<DT><I>Cannot use pair hybrid with GPU neighbor list builds</I> 
+
+<DD>Neighbor list builds must be done on the CPU for this pair style. 
+
+<DT><I>Cannot use pair tail corrections with 2d simulations</I> 
+
+<DD>The correction factors are only currently defined for 3d systems. 
+
+<DT><I>Cannot use processors part command without using partitions</I> 
+
+<DD>See the command-line -partition switch. 
+
+<DT><I>Cannot use ramp in variable formula between runs</I> 
+
+<DD>This is because the ramp() function is time dependent. 
+
+<DT><I>Cannot use region INF or EDGE when box does not exist</I> 
+
+<DD>Regions that extend to the box boundaries can only be used after the
+create_box command has been used. 
+
+<DT><I>Cannot use set atom with no atom IDs defined</I> 
+
+<DD>Atom IDs are not defined, so they cannot be used to identify an atom. 
+
+<DT><I>Cannot use set mol with no molecule IDs defined</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use swiggle in variable formula between runs</I> 
+
+<DD>This is a function of elapsed time. 
+
+<DT><I>Cannot use tris with fix srd unless overlap is set</I> 
+
+<DD>This is because triangles are connected to each other. 
+
+<DT><I>Cannot use variable energy with constant efield in fix efield</I> 
+
+<DD>LAMMPS computes the energy itself when the E-field is constant. 
+
+<DT><I>Cannot use variable energy with constant force in fix addforce</I> 
+
+<DD>This is because for constant force, LAMMPS can compute the change
+in energy directly. 
+
+<DT><I>Cannot use variable every setting for dump dcd</I> 
+
+<DD>The format of DCD dump files requires snapshots be output
+at a constant frequency. 
+
+<DT><I>Cannot use variable every setting for dump xtc</I> 
+
+<DD>The format of this file requires snapshots at regular intervals. 
+
+<DT><I>Cannot use vdisplace in variable formula between runs</I> 
+
+<DD>This is a function of elapsed time. 
+
+<DT><I>Cannot use velocity bias command without temp keyword</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use velocity create loop all unless atoms have IDs</I> 
+
+<DD>Atoms in the simulation to do not have IDs, so this style
+of velocity creation cannot be performed. 
+
+<DT><I>Cannot use wall in periodic dimension</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use write_restart fileper without % in restart file name</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot use write_restart nfile without % in restart file name</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot wiggle and shear fix wall/gran</I> 
+
+<DD>Cannot specify both options at the same time. 
+
+<DT><I>Cannot write to restart file - MPI error: %s</I> 
+
+<DD>This error was generated by MPI when reading/writing an MPI-IO restart
+file. 
+
+<DT><I>Cannot yet use KSpace solver with grid with comm style tiled</I> 
+
+<DD>This is current restriction in LAMMPS. 
+
+<DT><I>Cannot yet use comm_style tiled with multi-mode comm</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot yet use comm_style tiled with triclinic box</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot yet use fix bond/break with this improper style</I> 
+
+<DD>This is a current restriction in LAMMPS. 
+
+<DT><I>Cannot yet use fix bond/create with this improper style</I> 
+
+<DD>This is a current restriction in LAMMPS. 
+
+<DT><I>Cannot zero Langevin force of 0 atoms</I> 
+
+<DD>The group has zero atoms, so you cannot request its force
+be zeroed. 
+
+<DT><I>Cannot zero gld force for zero atoms</I> 
+
+<DD>There are no atoms currently in the group. 
+
+<DT><I>Cannot zero momentum of no atoms</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Change_box command before simulation box is defined</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Change_box volume used incorrectly</I> 
+
+<DD>The "dim volume" option must be used immediately following one or two
+settings for "dim1 ..." (and optionally "dim2 ...") and must be for a
+different dimension, i.e. dim != dim1 and dim != dim2. 
+
+<DT><I>Chunk/atom compute does not exist for compute angmom/chunk</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Chunk/atom compute does not exist for compute com/chunk</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Chunk/atom compute does not exist for compute gyration/chunk</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Chunk/atom compute does not exist for compute inertia/chunk</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Chunk/atom compute does not exist for compute msd/chunk</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Chunk/atom compute does not exist for compute omega/chunk</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Chunk/atom compute does not exist for compute property/chunk</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Chunk/atom compute does not exist for compute temp/chunk</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Chunk/atom compute does not exist for compute torque/chunk</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Chunk/atom compute does not exist for compute vcm/chunk</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Chunk/atom compute does not exist for fix ave/chunk</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Comm tiled invalid index in box drop brick</I> 
+
+<DD>Internal error check in comm_style tiled which should not occur.
+Contact the developers. 
+
+<DT><I>Comm tiled mis-match in box drop brick</I> 
+
+<DD>Internal error check in comm_style tiled which should not occur.
+Contact the developers. 
+
+<DT><I>Comm_modify group != atom_modify first group</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Communication cutoff for comm_style tiled cannot exceed periodic box length</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Communication cutoff too small for SNAP micro load balancing</I> 
+
+<DD>This can happen if you change the neighbor skin after your pair_style
 command or if your box dimensions grow during a run. You can set the
-cutoff explicitly via the comm_modify cutoff command.</dd>
-<dt><em>Compute %s does not allow use of dynamic group</em></dt>
-<dd>Dynamic groups have not yet been enabled for this compute.</dd>
-<dt><em>Compute ID for compute chunk/atom does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute ID for compute reduce does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute ID for compute slice does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute ID for fix ave/atom does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute ID for fix ave/chunk does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute ID for fix ave/correlate does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute ID for fix ave/histo does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute ID for fix ave/spatial does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute ID for fix ave/time does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute ID for fix store/state does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute ID for fix vector does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute ID must be alphanumeric or underscore characters</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute angle/local used when angles are not allowed</em></dt>
-<dd>The atom style does not support angles.</dd>
-<dt><em>Compute angmom/chunk does not use chunk/atom compute</em></dt>
-<dd>The style of the specified compute is not chunk/atom.</dd>
-<dt><em>Compute body/local requires atom style body</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute bond/local used when bonds are not allowed</em></dt>
-<dd>The atom style does not support bonds.</dd>
-<dt><em>Compute centro/atom requires a pair style be defined</em></dt>
-<dd>This is because the computation of the centro-symmetry values
-uses a pairwise neighbor list.</dd>
-<dt><em>Compute chunk/atom compute array is accessed out-of-range</em></dt>
-<dd>The index for the array is out of bounds.</dd>
-<dt><em>Compute chunk/atom compute does not calculate a per-atom array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute chunk/atom compute does not calculate a per-atom vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute chunk/atom compute does not calculate per-atom values</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute chunk/atom fix array is accessed out-of-range</em></dt>
-<dd>the index for the array is out of bounds.</dd>
-<dt><em>Compute chunk/atom fix does not calculate a per-atom array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute chunk/atom fix does not calculate a per-atom vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute chunk/atom fix does not calculate per-atom values</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute chunk/atom for triclinic boxes requires units reduced</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute chunk/atom ids once but nchunk is not once</em></dt>
-<dd>You cannot assign chunks IDs to atom permanently if the number of
-chunks may change.</dd>
-<dt><em>Compute chunk/atom molecule for non-molecular system</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute chunk/atom stores no IDs for compute property/chunk</em></dt>
-<dd>It will only store IDs if its compress option is enabled.</dd>
-<dt><em>Compute chunk/atom stores no coord1 for compute property/chunk</em></dt>
-<dd>Only certain binning options for comptue chunk/atom store coordinates.</dd>
-<dt><em>Compute chunk/atom stores no coord2 for compute property/chunk</em></dt>
-<dd>Only certain binning options for comptue chunk/atom store coordinates.</dd>
-<dt><em>Compute chunk/atom stores no coord3 for compute property/chunk</em></dt>
-<dd>Only certain binning options for comptue chunk/atom store coordinates.</dd>
-<dt><em>Compute chunk/atom variable is not atom-style variable</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute chunk/atom without bins cannot use discard mixed</em></dt>
-<dd>That discard option only applies to the binning styles.</dd>
-<dt><em>Compute cluster/atom cutoff is longer than pairwise cutoff</em></dt>
-<dd>Cannot identify clusters beyond cutoff.</dd>
-<dt><em>Compute cluster/atom requires a pair style be defined</em></dt>
-<dd>This is so that the pair style defines a cutoff distance which
-is used to find clusters.</dd>
-<dt><em>Compute cna/atom cutoff is longer than pairwise cutoff</em></dt>
-<dd>Self-explantory.</dd>
-<dt><em>Compute cna/atom requires a pair style be defined</em></dt>
-<dd>Self-explantory.</dd>
-<dt><em>Compute com/chunk does not use chunk/atom compute</em></dt>
-<dd>The style of the specified compute is not chunk/atom.</dd>
-<dt><em>Compute contact/atom requires a pair style be defined</em></dt>
-<dd>Self-explantory.</dd>
-<dt><em>Compute contact/atom requires atom style sphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute coord/atom cutoff is longer than pairwise cutoff</em></dt>
-<dd>Cannot compute coordination at distances longer than the pair cutoff,
-since those atoms are not in the neighbor list.</dd>
-<dt><em>Compute coord/atom requires a pair style be defined</em></dt>
-<dd>Self-explantory.</dd>
-<dt><em>Compute damage/atom requires peridynamic potential</em></dt>
-<dd>Damage is a Peridynamic-specific metric.  It requires you
-to be running a Peridynamics simulation.</dd>
-<dt><em>Compute dihedral/local used when dihedrals are not allowed</em></dt>
-<dd>The atom style does not support dihedrals.</dd>
-<dt><em>Compute dilatation/atom cannot be used with this pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute dilatation/atom requires Peridynamic pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute does not allow an extra compute or fix to be reset</em></dt>
-<dd>This is an internal LAMMPS error.  Please report it to the
-developers.</dd>
-<dt><em>Compute erotate/asphere requires atom style ellipsoid or line or tri</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute erotate/asphere requires extended particles</em></dt>
-<dd>This compute cannot be used with point paritlces.</dd>
-<dt><em>Compute erotate/rigid with non-rigid fix-ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute erotate/sphere requires atom style sphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute erotate/sphere/atom requires atom style sphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute event/displace has invalid fix event assigned</em></dt>
-<dd>This is an internal LAMMPS error.  Please report it to the
-developers.</dd>
-<dt><em>Compute group/group group ID does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute gyration/chunk does not use chunk/atom compute</em></dt>
-<dd>The style of the specified compute is not chunk/atom.</dd>
-<dt><em>Compute heat/flux compute ID does not compute ke/atom</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute heat/flux compute ID does not compute pe/atom</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute heat/flux compute ID does not compute stress/atom</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute improper/local used when impropers are not allowed</em></dt>
-<dd>The atom style does not support impropers.</dd>
-<dt><em>Compute inertia/chunk does not use chunk/atom compute</em></dt>
-<dd>The style of the specified compute is not chunk/atom.</dd>
-<dt><em>Compute ke/rigid with non-rigid fix-ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute msd/chunk does not use chunk/atom compute</em></dt>
-<dd>The style of the specified compute is not chunk/atom.</dd>
-<dt><em>Compute msd/chunk nchunk is not static</em></dt>
-<dd>This is required because the MSD cannot be computed consistently if
+cutoff explicitly via the comm_modify cutoff command. 
+
+<DT><I>Compute %s does not allow use of dynamic group</I> 
+
+<DD>Dynamic groups have not yet been enabled for this compute. 
+
+<DT><I>Compute ID for compute chunk/atom does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute ID for compute reduce does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute ID for compute slice does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute ID for fix ave/atom does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute ID for fix ave/chunk does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute ID for fix ave/correlate does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute ID for fix ave/histo does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute ID for fix ave/spatial does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute ID for fix ave/time does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute ID for fix store/state does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute ID for fix vector does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute ID must be alphanumeric or underscore characters</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute angle/local used when angles are not allowed</I> 
+
+<DD>The atom style does not support angles. 
+
+<DT><I>Compute angmom/chunk does not use chunk/atom compute</I> 
+
+<DD>The style of the specified compute is not chunk/atom. 
+
+<DT><I>Compute body/local requires atom style body</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute bond/local used when bonds are not allowed</I> 
+
+<DD>The atom style does not support bonds. 
+
+<DT><I>Compute centro/atom requires a pair style be defined</I> 
+
+<DD>This is because the computation of the centro-symmetry values
+uses a pairwise neighbor list. 
+
+<DT><I>Compute chunk/atom compute array is accessed out-of-range</I> 
+
+<DD>The index for the array is out of bounds. 
+
+<DT><I>Compute chunk/atom compute does not calculate a per-atom array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute chunk/atom compute does not calculate a per-atom vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute chunk/atom compute does not calculate per-atom values</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute chunk/atom fix array is accessed out-of-range</I> 
+
+<DD>the index for the array is out of bounds. 
+
+<DT><I>Compute chunk/atom fix does not calculate a per-atom array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute chunk/atom fix does not calculate a per-atom vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute chunk/atom fix does not calculate per-atom values</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute chunk/atom for triclinic boxes requires units reduced</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute chunk/atom ids once but nchunk is not once</I> 
+
+<DD>You cannot assign chunks IDs to atom permanently if the number of
+chunks may change. 
+
+<DT><I>Compute chunk/atom molecule for non-molecular system</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute chunk/atom stores no IDs for compute property/chunk</I> 
+
+<DD>It will only store IDs if its compress option is enabled. 
+
+<DT><I>Compute chunk/atom stores no coord1 for compute property/chunk</I> 
+
+<DD>Only certain binning options for comptue chunk/atom store coordinates. 
+
+<DT><I>Compute chunk/atom stores no coord2 for compute property/chunk</I> 
+
+<DD>Only certain binning options for comptue chunk/atom store coordinates. 
+
+<DT><I>Compute chunk/atom stores no coord3 for compute property/chunk</I> 
+
+<DD>Only certain binning options for comptue chunk/atom store coordinates. 
+
+<DT><I>Compute chunk/atom variable is not atom-style variable</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute chunk/atom without bins cannot use discard mixed</I> 
+
+<DD>That discard option only applies to the binning styles. 
+
+<DT><I>Compute cluster/atom cutoff is longer than pairwise cutoff</I> 
+
+<DD>Cannot identify clusters beyond cutoff. 
+
+<DT><I>Compute cluster/atom requires a pair style be defined</I> 
+
+<DD>This is so that the pair style defines a cutoff distance which
+is used to find clusters. 
+
+<DT><I>Compute cna/atom cutoff is longer than pairwise cutoff</I> 
+
+<DD>Self-explantory. 
+
+<DT><I>Compute cna/atom requires a pair style be defined</I> 
+
+<DD>Self-explantory. 
+
+<DT><I>Compute com/chunk does not use chunk/atom compute</I> 
+
+<DD>The style of the specified compute is not chunk/atom. 
+
+<DT><I>Compute contact/atom requires a pair style be defined</I> 
+
+<DD>Self-explantory. 
+
+<DT><I>Compute contact/atom requires atom style sphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute coord/atom cutoff is longer than pairwise cutoff</I> 
+
+<DD>Cannot compute coordination at distances longer than the pair cutoff,
+since those atoms are not in the neighbor list. 
+
+<DT><I>Compute coord/atom requires a pair style be defined</I> 
+
+<DD>Self-explantory. 
+
+<DT><I>Compute damage/atom requires peridynamic potential</I> 
+
+<DD>Damage is a Peridynamic-specific metric.  It requires you
+to be running a Peridynamics simulation. 
+
+<DT><I>Compute dihedral/local used when dihedrals are not allowed</I> 
+
+<DD>The atom style does not support dihedrals. 
+
+<DT><I>Compute dilatation/atom cannot be used with this pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute dilatation/atom requires Peridynamic pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute does not allow an extra compute or fix to be reset</I> 
+
+<DD>This is an internal LAMMPS error.  Please report it to the
+developers. 
+
+<DT><I>Compute erotate/asphere requires atom style ellipsoid or line or tri</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute erotate/asphere requires extended particles</I> 
+
+<DD>This compute cannot be used with point paritlces. 
+
+<DT><I>Compute erotate/rigid with non-rigid fix-ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute erotate/sphere requires atom style sphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute erotate/sphere/atom requires atom style sphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute event/displace has invalid fix event assigned</I> 
+
+<DD>This is an internal LAMMPS error.  Please report it to the
+developers. 
+
+<DT><I>Compute group/group group ID does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute gyration/chunk does not use chunk/atom compute</I> 
+
+<DD>The style of the specified compute is not chunk/atom. 
+
+<DT><I>Compute heat/flux compute ID does not compute ke/atom</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute heat/flux compute ID does not compute pe/atom</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute heat/flux compute ID does not compute stress/atom</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute improper/local used when impropers are not allowed</I> 
+
+<DD>The atom style does not support impropers. 
+
+<DT><I>Compute inertia/chunk does not use chunk/atom compute</I> 
+
+<DD>The style of the specified compute is not chunk/atom. 
+
+<DT><I>Compute ke/rigid with non-rigid fix-ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute msd/chunk does not use chunk/atom compute</I> 
+
+<DD>The style of the specified compute is not chunk/atom. 
+
+<DT><I>Compute msd/chunk nchunk is not static</I> 
+
+<DD>This is required because the MSD cannot be computed consistently if
 the number of chunks is changing.  Compute chunk/atom allows setting
-nchunk to be static.</dd>
-<dt><em>Compute nve/asphere requires atom style ellipsoid</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute nvt/nph/npt asphere requires atom style ellipsoid</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute omega/chunk does not use chunk/atom compute</em></dt>
-<dd>The style of the specified compute is not chunk/atom.</dd>
-<dt><em>Compute pair must use group all</em></dt>
-<dd>Pair styles accumlate energy on all atoms.</dd>
-<dt><em>Compute pe must use group all</em></dt>
-<dd>Energies computed by potentials (pair, bond, etc) are computed on all
-atoms.</dd>
-<dt><em>Compute plasticity/atom cannot be used with this pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute plasticity/atom requires Peridynamic pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute pressure must use group all</em></dt>
-<dd>Virial contributions computed by potentials (pair, bond, etc) are
-computed on all atoms.</dd>
-<dt><em>Compute pressure requires temperature ID to include kinetic energy</em></dt>
-<dd>The keflag cannot be used unless a temperature compute is provided.</dd>
-<dt><em>Compute pressure temperature ID does not compute temperature</em></dt>
-<dd>The compute ID assigned to a pressure computation must compute
-temperature.</dd>
-<dt><em>Compute property/atom floating point vector does not exist</em></dt>
-<dd>The command is accessing a vector added by the fix property/atom
-command, that does not exist.</dd>
-<dt><em>Compute property/atom for atom property that isn&#8217;t allocated</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute property/atom integer vector does not exist</em></dt>
-<dd>The command is accessing a vector added by the fix property/atom
-command, that does not exist.</dd>
-<dt><em>Compute property/chunk does not use chunk/atom compute</em></dt>
-<dd>The style of the specified compute is not chunk/atom.</dd>
-<dt><em>Compute property/local cannot use these inputs together</em></dt>
-<dd>Only inputs that generate the same number of datums can be used
-togther.  E.g. bond and angle quantities cannot be mixed.</dd>
-<dt><em>Compute property/local does not (yet) work with atom_style template</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute property/local for property that isn&#8217;t allocated</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute rdf requires a pair style be defined</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute reduce compute array is accessed out-of-range</em></dt>
-<dd>An index for the array is out of bounds.</dd>
-<dt><em>Compute reduce compute calculates global values</em></dt>
-<dd>A compute that calculates peratom or local values is required.</dd>
-<dt><em>Compute reduce compute does not calculate a local array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute reduce compute does not calculate a local vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute reduce compute does not calculate a per-atom array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute reduce compute does not calculate a per-atom vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute reduce fix array is accessed out-of-range</em></dt>
-<dd>An index for the array is out of bounds.</dd>
-<dt><em>Compute reduce fix calculates global values</em></dt>
-<dd>A fix that calculates peratom or local values is required.</dd>
-<dt><em>Compute reduce fix does not calculate a local array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute reduce fix does not calculate a local vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute reduce fix does not calculate a per-atom array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute reduce fix does not calculate a per-atom vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute reduce replace requires min or max mode</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute reduce variable is not atom-style variable</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute slice compute array is accessed out-of-range</em></dt>
-<dd>An index for the array is out of bounds.</dd>
-<dt><em>Compute slice compute does not calculate a global array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute slice compute does not calculate a global vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute slice compute does not calculate global vector or array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute slice compute vector is accessed out-of-range</em></dt>
-<dd>The index for the vector is out of bounds.</dd>
-<dt><em>Compute slice fix array is accessed out-of-range</em></dt>
-<dd>An index for the array is out of bounds.</dd>
-<dt><em>Compute slice fix does not calculate a global array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute slice fix does not calculate a global vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute slice fix does not calculate global vector or array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute slice fix vector is accessed out-of-range</em></dt>
-<dd>The index for the vector is out of bounds.</dd>
-<dt><em>Compute sna/atom cutoff is longer than pairwise cutoff</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute sna/atom requires a pair style be defined</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute snad/atom cutoff is longer than pairwise cutoff</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute snad/atom requires a pair style be defined</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute snav/atom cutoff is longer than pairwise cutoff</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute snav/atom requires a pair style be defined</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute stress/atom temperature ID does not compute temperature</em></dt>
-<dd>The specified compute must compute temperature.</dd>
-<dt><em>Compute temp/asphere requires atom style ellipsoid</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute temp/asphere requires extended particles</em></dt>
-<dd>This compute cannot be used with point paritlces.</dd>
-<dt><em>Compute temp/chunk does not use chunk/atom compute</em></dt>
-<dd>The style of the specified compute is not chunk/atom.</dd>
-<dt><em>Compute temp/cs requires ghost atoms store velocity</em></dt>
-<dd>Use the comm_modify vel yes command to enable this.</dd>
-<dt><em>Compute temp/cs used when bonds are not allowed</em></dt>
-<dd>This compute only works on pairs of bonded particles.</dd>
-<dt><em>Compute temp/partial cannot use vz for 2d systemx</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute temp/profile cannot bin z for 2d systems</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute temp/profile cannot use vz for 2d systemx</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute temp/sphere requires atom style sphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute ti kspace style does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute ti pair style does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute ti tail when pair style does not compute tail corrections</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute torque/chunk does not use chunk/atom compute</em></dt>
-<dd>The style of the specified compute is not chunk/atom.</dd>
-<dt><em>Compute used in dump between runs is not current</em></dt>
-<dd>The compute was not invoked on the current timestep, therefore it
-cannot be used in a dump between runs.</dd>
-<dt><em>Compute used in variable between runs is not current</em></dt>
-<dd>Computes cannot be invoked by a variable in between runs.  Thus they
+nchunk to be static. 
+
+<DT><I>Compute nve/asphere requires atom style ellipsoid</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute nvt/nph/npt asphere requires atom style ellipsoid</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute omega/chunk does not use chunk/atom compute</I> 
+
+<DD>The style of the specified compute is not chunk/atom. 
+
+<DT><I>Compute pair must use group all</I> 
+
+<DD>Pair styles accumlate energy on all atoms. 
+
+<DT><I>Compute pe must use group all</I> 
+
+<DD>Energies computed by potentials (pair, bond, etc) are computed on all
+atoms. 
+
+<DT><I>Compute plasticity/atom cannot be used with this pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute plasticity/atom requires Peridynamic pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute pressure must use group all</I> 
+
+<DD>Virial contributions computed by potentials (pair, bond, etc) are
+computed on all atoms. 
+
+<DT><I>Compute pressure requires temperature ID to include kinetic energy</I> 
+
+<DD>The keflag cannot be used unless a temperature compute is provided. 
+
+<DT><I>Compute pressure temperature ID does not compute temperature</I> 
+
+<DD>The compute ID assigned to a pressure computation must compute
+temperature. 
+
+<DT><I>Compute property/atom floating point vector does not exist</I> 
+
+<DD>The command is accessing a vector added by the fix property/atom
+command, that does not exist. 
+
+<DT><I>Compute property/atom for atom property that isn't allocated</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute property/atom integer vector does not exist</I> 
+
+<DD>The command is accessing a vector added by the fix property/atom
+command, that does not exist. 
+
+<DT><I>Compute property/chunk does not use chunk/atom compute</I> 
+
+<DD>The style of the specified compute is not chunk/atom. 
+
+<DT><I>Compute property/local cannot use these inputs together</I> 
+
+<DD>Only inputs that generate the same number of datums can be used
+togther.  E.g. bond and angle quantities cannot be mixed. 
+
+<DT><I>Compute property/local does not (yet) work with atom_style template</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute property/local for property that isn't allocated</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute rdf requires a pair style be defined</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute reduce compute array is accessed out-of-range</I> 
+
+<DD>An index for the array is out of bounds. 
+
+<DT><I>Compute reduce compute calculates global values</I> 
+
+<DD>A compute that calculates peratom or local values is required. 
+
+<DT><I>Compute reduce compute does not calculate a local array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute reduce compute does not calculate a local vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute reduce compute does not calculate a per-atom array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute reduce compute does not calculate a per-atom vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute reduce fix array is accessed out-of-range</I> 
+
+<DD>An index for the array is out of bounds. 
+
+<DT><I>Compute reduce fix calculates global values</I> 
+
+<DD>A fix that calculates peratom or local values is required. 
+
+<DT><I>Compute reduce fix does not calculate a local array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute reduce fix does not calculate a local vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute reduce fix does not calculate a per-atom array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute reduce fix does not calculate a per-atom vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute reduce replace requires min or max mode</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute reduce variable is not atom-style variable</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute slice compute array is accessed out-of-range</I> 
+
+<DD>An index for the array is out of bounds. 
+
+<DT><I>Compute slice compute does not calculate a global array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute slice compute does not calculate a global vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute slice compute does not calculate global vector or array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute slice compute vector is accessed out-of-range</I> 
+
+<DD>The index for the vector is out of bounds. 
+
+<DT><I>Compute slice fix array is accessed out-of-range</I> 
+
+<DD>An index for the array is out of bounds. 
+
+<DT><I>Compute slice fix does not calculate a global array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute slice fix does not calculate a global vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute slice fix does not calculate global vector or array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute slice fix vector is accessed out-of-range</I> 
+
+<DD>The index for the vector is out of bounds. 
+
+<DT><I>Compute sna/atom cutoff is longer than pairwise cutoff</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute sna/atom requires a pair style be defined</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute snad/atom cutoff is longer than pairwise cutoff</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute snad/atom requires a pair style be defined</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute snav/atom cutoff is longer than pairwise cutoff</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute snav/atom requires a pair style be defined</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute stress/atom temperature ID does not compute temperature</I> 
+
+<DD>The specified compute must compute temperature. 
+
+<DT><I>Compute temp/asphere requires atom style ellipsoid</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute temp/asphere requires extended particles</I> 
+
+<DD>This compute cannot be used with point paritlces. 
+
+<DT><I>Compute temp/chunk does not use chunk/atom compute</I> 
+
+<DD>The style of the specified compute is not chunk/atom. 
+
+<DT><I>Compute temp/cs requires ghost atoms store velocity</I> 
+
+<DD>Use the comm_modify vel yes command to enable this. 
+
+<DT><I>Compute temp/cs used when bonds are not allowed</I> 
+
+<DD>This compute only works on pairs of bonded particles. 
+
+<DT><I>Compute temp/partial cannot use vz for 2d systemx</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute temp/profile cannot bin z for 2d systems</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute temp/profile cannot use vz for 2d systemx</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute temp/sphere requires atom style sphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute ti kspace style does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute ti pair style does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute ti tail when pair style does not compute tail corrections</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute torque/chunk does not use chunk/atom compute</I> 
+
+<DD>The style of the specified compute is not chunk/atom. 
+
+<DT><I>Compute used in dump between runs is not current</I> 
+
+<DD>The compute was not invoked on the current timestep, therefore it
+cannot be used in a dump between runs. 
+
+<DT><I>Compute used in variable between runs is not current</I> 
+
+<DD>Computes cannot be invoked by a variable in between runs.  Thus they
 must have been evaluated on the last timestep of the previous run in
 order for their value(s) to be accessed.  See the doc page for the
-variable command for more info.</dd>
-<dt><em>Compute used in variable thermo keyword between runs is not current</em></dt>
-<dd>Some thermo keywords rely on a compute to calculate their value(s).
+variable command for more info. 
+
+<DT><I>Compute used in variable thermo keyword between runs is not current</I> 
+
+<DD>Some thermo keywords rely on a compute to calculate their value(s).
 Computes cannot be invoked by a variable in between runs.  Thus they
 must have been evaluated on the last timestep of the previous run in
 order for their value(s) to be accessed.  See the doc page for the
-variable command for more info.</dd>
-<dt><em>Compute vcm/chunk does not use chunk/atom compute</em></dt>
-<dd>The style of the specified compute is not chunk/atom.</dd>
-<dt><em>Computed temperature for fix temp/berendsen cannot be 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Computed temperature for fix temp/rescale cannot be 0.0</em></dt>
-<dd>Cannot rescale the temperature to a new value if the current
-temperature is 0.0.</dd>
-<dt><em>Core/shell partner atom not found</em></dt>
-<dd>Could not find one of the atoms in the bond pair.</dd>
-<dt><em>Core/shell partners were not all found</em></dt>
-<dd>Could not find or more atoms in the bond pairs.</dd>
-<dt><em>Could not adjust g_ewald_6</em></dt>
-<dd>The Newton-Raphson solver failed to converge to a good value for
+variable command for more info. 
+
+<DT><I>Compute vcm/chunk does not use chunk/atom compute</I> 
+
+<DD>The style of the specified compute is not chunk/atom. 
+
+<DT><I>Computed temperature for fix temp/berendsen cannot be 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Computed temperature for fix temp/rescale cannot be 0.0</I> 
+
+<DD>Cannot rescale the temperature to a new value if the current
+temperature is 0.0. 
+
+<DT><I>Core/shell partner atom not found</I> 
+
+<DD>Could not find one of the atoms in the bond pair. 
+
+<DT><I>Core/shell partners were not all found</I> 
+
+<DD>Could not find or more atoms in the bond pairs. 
+
+<DT><I>Could not adjust g_ewald_6</I> 
+
+<DD>The Newton-Raphson solver failed to converge to a good value for
 g_ewald.  This error should not occur for typical problems.  Please
-send an email to the developers.</dd>
-<dt><em>Could not compute g_ewald</em></dt>
-<dd>The Newton-Raphson solver failed to converge to a good value for
+send an email to the developers. 
+
+<DT><I>Could not compute g_ewald</I> 
+
+<DD>The Newton-Raphson solver failed to converge to a good value for
 g_ewald.  This error should not occur for typical problems.  Please
-send an email to the developers.</dd>
-<dt><em>Could not compute grid size</em></dt>
-<dd>The code is unable to compute a grid size consistent with the desired
+send an email to the developers. 
+
+<DT><I>Could not compute grid size</I> 
+
+<DD>The code is unable to compute a grid size consistent with the desired
 accuracy.  This error should not occur for typical problems.  Please
-send an email to the developers.</dd>
-<dt><em>Could not compute grid size for Coulomb interaction</em></dt>
-<dd>The code is unable to compute a grid size consistent with the desired
+send an email to the developers. 
+
+<DT><I>Could not compute grid size for Coulomb interaction</I> 
+
+<DD>The code is unable to compute a grid size consistent with the desired
 accuracy.  This error should not occur for typical problems.  Please
-send an email to the developers.</dd>
-<dt><em>Could not compute grid size for Dispersion</em></dt>
-<dd>The code is unable to compute a grid size consistent with the desired
+send an email to the developers. 
+
+<DT><I>Could not compute grid size for Dispersion</I> 
+
+<DD>The code is unable to compute a grid size consistent with the desired
 accuracy.  This error should not occur for typical problems.  Please
-send an email to the developers.</dd>
-<dt><em>Could not create 3d FFT plan</em></dt>
-<dd>The FFT setup for the PPPM solver failed, typically due
+send an email to the developers. 
+
+<DT><I>Could not create 3d FFT plan</I> 
+
+<DD>The FFT setup for the PPPM solver failed, typically due
 to lack of memory.  This is an unusual error.  Check the
-size of the FFT grid you are requesting.</dd>
-<dt><em>Could not create 3d grid of processors</em></dt>
-<dd>The specified constraints did not allow a Px by Py by Pz grid to be
-created where Px * Py * Pz = P = total number of processors.</dd>
-<dt><em>Could not create 3d remap plan</em></dt>
-<dd>The FFT setup in pppm failed.</dd>
-<dt><em>Could not create Python function arguments</em></dt>
-<dd>This is an internal Python error, possibly because the number
-of inputs to the function is too large.</dd>
-<dt><em>Could not create numa grid of processors</em></dt>
-<dd>The specified constraints did not allow this style of grid to be
+size of the FFT grid you are requesting. 
+
+<DT><I>Could not create 3d grid of processors</I> 
+
+<DD>The specified constraints did not allow a Px by Py by Pz grid to be
+created where Px * Py * Pz = P = total number of processors. 
+
+<DT><I>Could not create 3d remap plan</I> 
+
+<DD>The FFT setup in pppm failed. 
+
+<DT><I>Could not create Python function arguments</I> 
+
+<DD>This is an internal Python error, possibly because the number
+of inputs to the function is too large. 
+
+<DT><I>Could not create numa grid of processors</I> 
+
+<DD>The specified constraints did not allow this style of grid to be
 created.  Usually this is because the total processor count is not a
-multiple of the cores/node or the user specified processor count is &gt;
-1 in one of the dimensions.</dd>
-<dt><em>Could not create twolevel 3d grid of processors</em></dt>
-<dd>The specified constraints did not allow this style of grid to be
-created.</dd>
-<dt><em>Could not evaluate Python function input variable</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find Python function</em></dt>
-<dd>The provided Python code was run successfully, but it not
-define a callable function with the required name.</dd>
-<dt><em>Could not find atom_modify first group ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find change_box group ID</em></dt>
-<dd>Group ID used in the change_box command does not exist.</dd>
-<dt><em>Could not find compute ID for PRD</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find compute ID for TAD</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find compute ID for temperature bias</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find compute ID to delete</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find compute displace/atom fix ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find compute event/displace fix ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find compute group ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find compute heat/flux compute ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find compute msd fix ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find compute pressure temperature ID</em></dt>
-<dd>The compute ID for calculating temperature does not exist.</dd>
-<dt><em>Could not find compute stress/atom temperature ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find compute vacf fix ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find compute/voronoi surface group ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find compute_modify ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find custom per-atom property ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find delete_atoms group ID</em></dt>
-<dd>Group ID used in the delete_atoms command does not exist.</dd>
-<dt><em>Could not find delete_atoms region ID</em></dt>
-<dd>Region ID used in the delete_atoms command does not exist.</dd>
-<dt><em>Could not find displace_atoms group ID</em></dt>
-<dd>Group ID used in the displace_atoms command does not exist.</dd>
-<dt><em>Could not find dump custom compute ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find dump custom fix ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find dump custom variable name</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find dump group ID</em></dt>
-<dd>A group ID used in the dump command does not exist.</dd>
-<dt><em>Could not find dump local compute ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find dump local fix ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find dump modify compute ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find dump modify custom atom floating point property ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find dump modify custom atom integer property ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find dump modify fix ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find dump modify variable name</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find fix ID to delete</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find fix adapt storage fix ID</em></dt>
-<dd>This should not happen unless you explicitly deleted
-a secondary fix that fix adapt created internally.</dd>
-<dt><em>Could not find fix gcmc exclusion group ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find fix gcmc rotation group ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find fix group ID</em></dt>
-<dd>A group ID used in the fix command does not exist.</dd>
-<dt><em>Could not find fix msst compute ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find fix poems group ID</em></dt>
-<dd>A group ID used in the fix poems command does not exist.</dd>
-<dt><em>Could not find fix recenter group ID</em></dt>
-<dd>A group ID used in the fix recenter command does not exist.</dd>
-<dt><em>Could not find fix rigid group ID</em></dt>
-<dd>A group ID used in the fix rigid command does not exist.</dd>
-<dt><em>Could not find fix srd group ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find fix_modify ID</em></dt>
-<dd>A fix ID used in the fix_modify command does not exist.</dd>
-<dt><em>Could not find fix_modify pressure ID</em></dt>
-<dd>The compute ID for computing pressure does not exist.</dd>
-<dt><em>Could not find fix_modify temperature ID</em></dt>
-<dd>The compute ID for computing temperature does not exist.</dd>
-<dt><em>Could not find group clear group ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find group delete group ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find set group ID</em></dt>
-<dd>Group ID specified in set command does not exist.</dd>
-<dt><em>Could not find thermo compute ID</em></dt>
-<dd>Compute ID specified in thermo_style command does not exist.</dd>
-<dt><em>Could not find thermo custom compute ID</em></dt>
-<dd>The compute ID needed by thermo style custom to compute a requested
-quantity does not exist.</dd>
-<dt><em>Could not find thermo custom fix ID</em></dt>
-<dd>The fix ID needed by thermo style custom to compute a requested
-quantity does not exist.</dd>
-<dt><em>Could not find thermo custom variable name</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find thermo fix ID</em></dt>
-<dd>Fix ID specified in thermo_style command does not exist.</dd>
-<dt><em>Could not find thermo variable name</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not find thermo_modify pressure ID</em></dt>
-<dd>The compute ID needed by thermo style custom to compute pressure does
-not exist.</dd>
-<dt><em>Could not find thermo_modify temperature ID</em></dt>
-<dd>The compute ID needed by thermo style custom to compute temperature does
-not exist.</dd>
-<dt><em>Could not find undump ID</em></dt>
-<dd>A dump ID used in the undump command does not exist.</dd>
-<dt><em>Could not find velocity group ID</em></dt>
-<dd>A group ID used in the velocity command does not exist.</dd>
-<dt><em>Could not find velocity temperature ID</em></dt>
-<dd>The compute ID needed by the velocity command to compute temperature
-does not exist.</dd>
-<dt><em>Could not find/initialize a specified accelerator device</em></dt>
-<dd>Could not initialize at least one of the devices specified for the gpu
-package</dd>
-<dt><em>Could not grab element entry from EIM potential file</em></dt>
-<dd>Self-explanatory</dd>
-<dt><em>Could not grab global entry from EIM potential file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not grab pair entry from EIM potential file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Could not initialize embedded Python</em></dt>
-<dd>The main module in Python was not accessible.</dd>
-<dt><em>Could not open Python file</em></dt>
-<dd>The specified file of Python code cannot be opened.  Check that the
-path and name are correct.</dd>
-<dt><em>Could not process Python file</em></dt>
-<dd>The Python code in the specified file was not run sucessfully by
-Python, probably due to errors in the Python code.</dd>
-<dt><em>Could not process Python string</em></dt>
-<dd>The Python code in the here string was not run sucessfully by Python,
-probably due to errors in the Python code.</dd>
-<dt><em>Coulomb PPPMDisp order has been reduced below minorder</em></dt>
-<dd>The default minimum order is 2.  This can be reset by the
-kspace_modify minorder command.</dd>
-<dt><em>Coulomb cut not supported in pair_style buck/long/coul/coul</em></dt>
-<dd>Must use long-range Coulombic interactions.</dd>
-<dt><em>Coulomb cut not supported in pair_style lj/long/coul/long</em></dt>
-<dd>Must use long-range Coulombic interactions.</dd>
-<dt><em>Coulomb cut not supported in pair_style lj/long/tip4p/long</em></dt>
-<dd>Must use long-range Coulombic interactions.</dd>
-<dt><em>Coulomb cutoffs of pair hybrid sub-styles do not match</em></dt>
-<dd>If using a Kspace solver, all Coulomb cutoffs of long pair styles must
-be the same.</dd>
-<dt><em>Coulombic cut not supported in pair_style lj/long/dipole/long</em></dt>
-<dd>Must use long-range Coulombic interactions.</dd>
-<dt><em>Cound not find dump_modify ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Create_atoms command before simulation box is defined</em></dt>
-<dd>The create_atoms command cannot be used before a read_data,
-read_restart, or create_box command.</dd>
-<dt><em>Create_atoms molecule has atom IDs, but system does not</em></dt>
-<dd>The atom_style id command can be used to force atom IDs to be stored.</dd>
-<dt><em>Create_atoms molecule must have atom types</em></dt>
-<dd>The defined molecule does not specify atom types.</dd>
-<dt><em>Create_atoms molecule must have coordinates</em></dt>
-<dd>The defined molecule does not specify coordinates.</dd>
-<dt><em>Create_atoms region ID does not exist</em></dt>
-<dd>A region ID used in the create_atoms command does not exist.</dd>
-<dt><em>Create_bonds command before simulation box is defined</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Create_bonds command requires no kspace_style be defined</em></dt>
-<dd>This is so that atom pairs that are already bonded to not appear
-in the neighbor list.</dd>
-<dt><em>Create_bonds command requires special_bonds 1-2 weights be 0.0</em></dt>
-<dd>This is so that atom pairs that are already bonded to not appear in
-the neighbor list.</dd>
-<dt><em>Create_bonds max distance &gt; neighbor cutoff</em></dt>
-<dd>Can only create bonds for atom pairs that will be in neighbor list.</dd>
-<dt><em>Create_bonds requires a pair style be defined</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Create_box region ID does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Create_box region does not support a bounding box</em></dt>
-<dd>Not all regions represent bounded volumes.  You cannot use
-such a region with the create_box command.</dd>
-<dt><em>Custom floating point vector for fix store/state does not exist</em></dt>
-<dd>The command is accessing a vector added by the fix property/atom
-command, that does not exist.</dd>
-<dt><em>Custom integer vector for fix store/state does not exist</em></dt>
-<dd>The command is accessing a vector added by the fix property/atom
-command, that does not exist.</dd>
-<dt><em>Custom per-atom property ID is not floating point</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Custom per-atom property ID is not integer</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cut-offs missing in pair_style lj/long/dipole/long</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cutoffs missing in pair_style buck/long/coul/long</em></dt>
-<dd>Self-exlanatory.</dd>
-<dt><em>Cutoffs missing in pair_style lj/long/coul/long</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cyclic loop in joint connections</em></dt>
-<dd>Fix poems cannot (yet) work with coupled bodies whose joints connect
-the bodies in a ring (or cycle).</dd>
-<dt><em>Degenerate lattice primitive vectors</em></dt>
-<dd>Invalid set of 3 lattice vectors for lattice command.</dd>
-<dt><em>Delete region ID does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Delete_atoms command before simulation box is defined</em></dt>
-<dd>The delete_atoms command cannot be used before a read_data,
-read_restart, or create_box command.</dd>
-<dt><em>Delete_atoms cutoff &gt; max neighbor cutoff</em></dt>
-<dd>Can only delete atoms in atom pairs that will be in neighbor list.</dd>
-<dt><em>Delete_atoms requires a pair style be defined</em></dt>
-<dd>This is because atom deletion within a cutoff uses a pairwise
-neighbor list.</dd>
-<dt><em>Delete_bonds command before simulation box is defined</em></dt>
-<dd>The delete_bonds command cannot be used before a read_data,
-read_restart, or create_box command.</dd>
-<dt><em>Delete_bonds command with no atoms existing</em></dt>
-<dd>No atoms are yet defined so the delete_bonds command cannot be used.</dd>
-<dt><em>Delta_mu not allowed when not using semi-grand in fix atom/swap command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Deposition region extends outside simulation box</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Did not assign all atoms correctly</em></dt>
-<dd>Atoms read in from a data file were not assigned correctly to
+multiple of the cores/node or the user specified processor count is >
+1 in one of the dimensions. 
+
+<DT><I>Could not create twolevel 3d grid of processors</I> 
+
+<DD>The specified constraints did not allow this style of grid to be
+created. 
+
+<DT><I>Could not evaluate Python function input variable</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find Python function</I> 
+
+<DD>The provided Python code was run successfully, but it not
+define a callable function with the required name. 
+
+<DT><I>Could not find atom_modify first group ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find change_box group ID</I> 
+
+<DD>Group ID used in the change_box command does not exist. 
+
+<DT><I>Could not find compute ID for PRD</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find compute ID for TAD</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find compute ID for temperature bias</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find compute ID to delete</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find compute displace/atom fix ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find compute event/displace fix ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find compute group ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find compute heat/flux compute ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find compute msd fix ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find compute pressure temperature ID</I> 
+
+<DD>The compute ID for calculating temperature does not exist. 
+
+<DT><I>Could not find compute stress/atom temperature ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find compute vacf fix ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find compute/voronoi surface group ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find compute_modify ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find custom per-atom property ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find delete_atoms group ID</I> 
+
+<DD>Group ID used in the delete_atoms command does not exist. 
+
+<DT><I>Could not find delete_atoms region ID</I> 
+
+<DD>Region ID used in the delete_atoms command does not exist. 
+
+<DT><I>Could not find displace_atoms group ID</I> 
+
+<DD>Group ID used in the displace_atoms command does not exist. 
+
+<DT><I>Could not find dump custom compute ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find dump custom fix ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find dump custom variable name</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find dump group ID</I> 
+
+<DD>A group ID used in the dump command does not exist. 
+
+<DT><I>Could not find dump local compute ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find dump local fix ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find dump modify compute ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find dump modify custom atom floating point property ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find dump modify custom atom integer property ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find dump modify fix ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find dump modify variable name</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find fix ID to delete</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find fix adapt storage fix ID</I> 
+
+<DD>This should not happen unless you explicitly deleted
+a secondary fix that fix adapt created internally. 
+
+<DT><I>Could not find fix gcmc exclusion group ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find fix gcmc rotation group ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find fix group ID</I> 
+
+<DD>A group ID used in the fix command does not exist. 
+
+<DT><I>Could not find fix msst compute ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find fix poems group ID</I> 
+
+<DD>A group ID used in the fix poems command does not exist. 
+
+<DT><I>Could not find fix recenter group ID</I> 
+
+<DD>A group ID used in the fix recenter command does not exist. 
+
+<DT><I>Could not find fix rigid group ID</I> 
+
+<DD>A group ID used in the fix rigid command does not exist. 
+
+<DT><I>Could not find fix srd group ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find fix_modify ID</I> 
+
+<DD>A fix ID used in the fix_modify command does not exist. 
+
+<DT><I>Could not find fix_modify pressure ID</I> 
+
+<DD>The compute ID for computing pressure does not exist. 
+
+<DT><I>Could not find fix_modify temperature ID</I> 
+
+<DD>The compute ID for computing temperature does not exist. 
+
+<DT><I>Could not find group clear group ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find group delete group ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find set group ID</I> 
+
+<DD>Group ID specified in set command does not exist. 
+
+<DT><I>Could not find thermo compute ID</I> 
+
+<DD>Compute ID specified in thermo_style command does not exist. 
+
+<DT><I>Could not find thermo custom compute ID</I> 
+
+<DD>The compute ID needed by thermo style custom to compute a requested
+quantity does not exist. 
+
+<DT><I>Could not find thermo custom fix ID</I> 
+
+<DD>The fix ID needed by thermo style custom to compute a requested
+quantity does not exist. 
+
+<DT><I>Could not find thermo custom variable name</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find thermo fix ID</I> 
+
+<DD>Fix ID specified in thermo_style command does not exist. 
+
+<DT><I>Could not find thermo variable name</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not find thermo_modify pressure ID</I> 
+
+<DD>The compute ID needed by thermo style custom to compute pressure does
+not exist. 
+
+<DT><I>Could not find thermo_modify temperature ID</I> 
+
+<DD>The compute ID needed by thermo style custom to compute temperature does
+not exist. 
+
+<DT><I>Could not find undump ID</I> 
+
+<DD>A dump ID used in the undump command does not exist. 
+
+<DT><I>Could not find velocity group ID</I> 
+
+<DD>A group ID used in the velocity command does not exist. 
+
+<DT><I>Could not find velocity temperature ID</I> 
+
+<DD>The compute ID needed by the velocity command to compute temperature
+does not exist. 
+
+<DT><I>Could not find/initialize a specified accelerator device</I> 
+
+<DD>Could not initialize at least one of the devices specified for the gpu
+package 
+
+<DT><I>Could not grab element entry from EIM potential file</I> 
+
+<DD>Self-explanatory 
+
+<DT><I>Could not grab global entry from EIM potential file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not grab pair entry from EIM potential file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Could not initialize embedded Python</I> 
+
+<DD>The main module in Python was not accessible. 
+
+<DT><I>Could not open Python file</I> 
+
+<DD>The specified file of Python code cannot be opened.  Check that the
+path and name are correct. 
+
+<DT><I>Could not process Python file</I> 
+
+<DD>The Python code in the specified file was not run sucessfully by
+Python, probably due to errors in the Python code. 
+
+<DT><I>Could not process Python string</I> 
+
+<DD>The Python code in the here string was not run sucessfully by Python,
+probably due to errors in the Python code. 
+
+<DT><I>Coulomb PPPMDisp order has been reduced below minorder</I> 
+
+<DD>The default minimum order is 2.  This can be reset by the
+kspace_modify minorder command. 
+
+<DT><I>Coulomb cut not supported in pair_style buck/long/coul/coul</I> 
+
+<DD>Must use long-range Coulombic interactions. 
+
+<DT><I>Coulomb cut not supported in pair_style lj/long/coul/long</I> 
+
+<DD>Must use long-range Coulombic interactions. 
+
+<DT><I>Coulomb cut not supported in pair_style lj/long/tip4p/long</I> 
+
+<DD>Must use long-range Coulombic interactions. 
+
+<DT><I>Coulomb cutoffs of pair hybrid sub-styles do not match</I> 
+
+<DD>If using a Kspace solver, all Coulomb cutoffs of long pair styles must
+be the same. 
+
+<DT><I>Coulombic cut not supported in pair_style lj/long/dipole/long</I> 
+
+<DD>Must use long-range Coulombic interactions. 
+
+<DT><I>Cound not find dump_modify ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Create_atoms command before simulation box is defined</I> 
+
+<DD>The create_atoms command cannot be used before a read_data,
+read_restart, or create_box command. 
+
+<DT><I>Create_atoms molecule has atom IDs, but system does not</I> 
+
+<DD>The atom_style id command can be used to force atom IDs to be stored. 
+
+<DT><I>Create_atoms molecule must have atom types</I> 
+
+<DD>The defined molecule does not specify atom types. 
+
+<DT><I>Create_atoms molecule must have coordinates</I> 
+
+<DD>The defined molecule does not specify coordinates. 
+
+<DT><I>Create_atoms region ID does not exist</I> 
+
+<DD>A region ID used in the create_atoms command does not exist. 
+
+<DT><I>Create_bonds command before simulation box is defined</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Create_bonds command requires no kspace_style be defined</I> 
+
+<DD>This is so that atom pairs that are already bonded to not appear
+in the neighbor list. 
+
+<DT><I>Create_bonds command requires special_bonds 1-2 weights be 0.0</I> 
+
+<DD>This is so that atom pairs that are already bonded to not appear in
+the neighbor list. 
+
+<DT><I>Create_bonds max distance > neighbor cutoff</I> 
+
+<DD>Can only create bonds for atom pairs that will be in neighbor list. 
+
+<DT><I>Create_bonds requires a pair style be defined</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Create_box region ID does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Create_box region does not support a bounding box</I> 
+
+<DD>Not all regions represent bounded volumes.  You cannot use
+such a region with the create_box command. 
+
+<DT><I>Custom floating point vector for fix store/state does not exist</I> 
+
+<DD>The command is accessing a vector added by the fix property/atom
+command, that does not exist. 
+
+<DT><I>Custom integer vector for fix store/state does not exist</I> 
+
+<DD>The command is accessing a vector added by the fix property/atom
+command, that does not exist. 
+
+<DT><I>Custom per-atom property ID is not floating point</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Custom per-atom property ID is not integer</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cut-offs missing in pair_style lj/long/dipole/long</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cutoffs missing in pair_style buck/long/coul/long</I> 
+
+<DD>Self-exlanatory. 
+
+<DT><I>Cutoffs missing in pair_style lj/long/coul/long</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cyclic loop in joint connections</I> 
+
+<DD>Fix poems cannot (yet) work with coupled bodies whose joints connect
+the bodies in a ring (or cycle). 
+
+<DT><I>Degenerate lattice primitive vectors</I> 
+
+<DD>Invalid set of 3 lattice vectors for lattice command. 
+
+<DT><I>Delete region ID does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Delete_atoms command before simulation box is defined</I> 
+
+<DD>The delete_atoms command cannot be used before a read_data,
+read_restart, or create_box command. 
+
+<DT><I>Delete_atoms cutoff > max neighbor cutoff</I> 
+
+<DD>Can only delete atoms in atom pairs that will be in neighbor list. 
+
+<DT><I>Delete_atoms requires a pair style be defined</I> 
+
+<DD>This is because atom deletion within a cutoff uses a pairwise
+neighbor list. 
+
+<DT><I>Delete_bonds command before simulation box is defined</I> 
+
+<DD>The delete_bonds command cannot be used before a read_data,
+read_restart, or create_box command. 
+
+<DT><I>Delete_bonds command with no atoms existing</I> 
+
+<DD>No atoms are yet defined so the delete_bonds command cannot be used. 
+
+<DT><I>Delta_mu not allowed when not using semi-grand in fix atom/swap command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Deposition region extends outside simulation box</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Did not assign all atoms correctly</I> 
+
+<DD>Atoms read in from a data file were not assigned correctly to
 processors.  This is likely due to some atom coordinates being
-outside a non-periodic simulation box.</dd>
-<dt><em>Did not assign all restart atoms correctly</em></dt>
-<dd>Atoms read in from the restart file were not assigned correctly to
+outside a non-periodic simulation box. 
+
+<DT><I>Did not assign all restart atoms correctly</I> 
+
+<DD>Atoms read in from the restart file were not assigned correctly to
 processors.  This is likely due to some atom coordinates being outside
 a non-periodic simulation box.  Normally this should not happen.  You
-may wish to use the &#8220;remap&#8221; option on the read_restart command to see
-if this helps.</dd>
-<dt><em>Did not find all elements in MEAM library file</em></dt>
-<dd>The requested elements were not found in the MEAM file.</dd>
-<dt><em>Did not find fix shake partner info</em></dt>
-<dd>Could not find bond partners implied by fix shake command.  This error
+may wish to use the "remap" option on the read_restart command to see
+if this helps. 
+
+<DT><I>Did not find all elements in MEAM library file</I> 
+
+<DD>The requested elements were not found in the MEAM file. 
+
+<DT><I>Did not find fix shake partner info</I> 
+
+<DD>Could not find bond partners implied by fix shake command.  This error
 can be triggered if the delete_bonds command was used before fix
 shake, and it removed bonds without resetting the 1-2, 1-3, 1-4
-weighting list via the special keyword.</dd>
-<dt><em>Did not find keyword in table file</em></dt>
-<dd>Keyword used in pair_coeff command was not found in table file.</dd>
-<dt><em>Did not set pressure for fix rigid/nph</em></dt>
-<dd>The press keyword must be specified.</dd>
-<dt><em>Did not set temp for fix rigid/nvt/small</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Did not set temp or press for fix rigid/npt/small</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Did not set temperature for fix rigid/nvt</em></dt>
-<dd>The temp keyword must be specified.</dd>
-<dt><em>Did not set temperature or pressure for fix rigid/npt</em></dt>
-<dd>The temp and press keywords must be specified.</dd>
-<dt><em>Dihedral atom missing in delete_bonds</em></dt>
-<dd>The delete_bonds command cannot find one or more atoms in a particular
+weighting list via the special keyword. 
+
+<DT><I>Did not find keyword in table file</I> 
+
+<DD>Keyword used in pair_coeff command was not found in table file. 
+
+<DT><I>Did not set pressure for fix rigid/nph</I> 
+
+<DD>The press keyword must be specified. 
+
+<DT><I>Did not set temp for fix rigid/nvt/small</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Did not set temp or press for fix rigid/npt/small</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Did not set temperature for fix rigid/nvt</I> 
+
+<DD>The temp keyword must be specified. 
+
+<DT><I>Did not set temperature or pressure for fix rigid/npt</I> 
+
+<DD>The temp and press keywords must be specified. 
+
+<DT><I>Dihedral atom missing in delete_bonds</I> 
+
+<DD>The delete_bonds command cannot find one or more atoms in a particular
 dihedral on a particular processor.  The pairwise cutoff is too short
-or the atoms are too far apart to make a valid dihedral.</dd>
-<dt><em>Dihedral atom missing in set command</em></dt>
-<dd>The set command cannot find one or more atoms in a particular dihedral
+or the atoms are too far apart to make a valid dihedral. 
+
+<DT><I>Dihedral atom missing in set command</I> 
+
+<DD>The set command cannot find one or more atoms in a particular dihedral
 on a particular processor.  The pairwise cutoff is too short or the
-atoms are too far apart to make a valid dihedral.</dd>
-<dt><em>Dihedral atoms %d %d %d %d missing on proc %d at step %ld</em></dt>
-<dd>One or more of 4 atoms needed to compute a particular dihedral are
+atoms are too far apart to make a valid dihedral. 
+
+<DT><I>Dihedral atoms %d %d %d %d missing on proc %d at step %ld</I> 
+
+<DD>One or more of 4 atoms needed to compute a particular dihedral are
 missing on this processor.  Typically this is because the pairwise
 cutoff is set too short or the dihedral has blown apart and an atom is
-too far away.</dd>
-<dt><em>Dihedral atoms missing on proc %d at step %ld</em></dt>
-<dd>One or more of 4 atoms needed to compute a particular dihedral are
+too far away. 
+
+<DT><I>Dihedral atoms missing on proc %d at step %ld</I> 
+
+<DD>One or more of 4 atoms needed to compute a particular dihedral are
 missing on this processor.  Typically this is because the pairwise
 cutoff is set too short or the dihedral has blown apart and an atom is
-too far away.</dd>
-<dt><em>Dihedral charmm is incompatible with Pair style</em></dt>
-<dd>Dihedral style charmm must be used with a pair style charmm
-in order for the 1-4 epsilon/sigma parameters to be defined.</dd>
-<dt><em>Dihedral coeff for hybrid has invalid style</em></dt>
-<dd>Dihedral style hybrid uses another dihedral style as one of its
+too far away. 
+
+<DT><I>Dihedral charmm is incompatible with Pair style</I> 
+
+<DD>Dihedral style charmm must be used with a pair style charmm
+in order for the 1-4 epsilon/sigma parameters to be defined. 
+
+<DT><I>Dihedral coeff for hybrid has invalid style</I> 
+
+<DD>Dihedral style hybrid uses another dihedral style as one of its
 coefficients.  The dihedral style used in the dihedral_coeff command
-or read from a restart file is not recognized.</dd>
-<dt><em>Dihedral coeffs are not set</em></dt>
-<dd>No dihedral coefficients have been assigned in the data file or via
-the dihedral_coeff command.</dd>
-<dt><em>Dihedral style hybrid cannot have hybrid as an argument</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dihedral style hybrid cannot have none as an argument</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dihedral style hybrid cannot use same dihedral style twice</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dihedral/improper extent &gt; half of periodic box length</em></dt>
-<dd>This error was detected by the neigh_modify check yes setting.  It is
+or read from a restart file is not recognized. 
+
+<DT><I>Dihedral coeffs are not set</I> 
+
+<DD>No dihedral coefficients have been assigned in the data file or via
+the dihedral_coeff command. 
+
+<DT><I>Dihedral style hybrid cannot have hybrid as an argument</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dihedral style hybrid cannot have none as an argument</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dihedral style hybrid cannot use same dihedral style twice</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dihedral/improper extent > half of periodic box length</I> 
+
+<DD>This error was detected by the neigh_modify check yes setting.  It is
 an error because the dihedral atoms are so far apart it is ambiguous
-how it should be defined.</dd>
-<dt><em>Dihedral_coeff command before dihedral_style is defined</em></dt>
-<dd>Coefficients cannot be set in the data file or via the dihedral_coeff
-command until an dihedral_style has been assigned.</dd>
-<dt><em>Dihedral_coeff command before simulation box is defined</em></dt>
-<dd>The dihedral_coeff command cannot be used before a read_data,
-read_restart, or create_box command.</dd>
-<dt><em>Dihedral_coeff command when no dihedrals allowed</em></dt>
-<dd>The chosen atom style does not allow for dihedrals to be defined.</dd>
-<dt><em>Dihedral_style command when no dihedrals allowed</em></dt>
-<dd>The chosen atom style does not allow for dihedrals to be defined.</dd>
-<dt><em>Dihedrals assigned incorrectly</em></dt>
-<dd>Dihedrals read in from the data file were not assigned correctly to
+how it should be defined. 
+
+<DT><I>Dihedral_coeff command before dihedral_style is defined</I> 
+
+<DD>Coefficients cannot be set in the data file or via the dihedral_coeff
+command until an dihedral_style has been assigned. 
+
+<DT><I>Dihedral_coeff command before simulation box is defined</I> 
+
+<DD>The dihedral_coeff command cannot be used before a read_data,
+read_restart, or create_box command. 
+
+<DT><I>Dihedral_coeff command when no dihedrals allowed</I> 
+
+<DD>The chosen atom style does not allow for dihedrals to be defined. 
+
+<DT><I>Dihedral_style command when no dihedrals allowed</I> 
+
+<DD>The chosen atom style does not allow for dihedrals to be defined. 
+
+<DT><I>Dihedrals assigned incorrectly</I> 
+
+<DD>Dihedrals read in from the data file were not assigned correctly to
 atoms.  This means there is something invalid about the topology
-definitions.</dd>
-<dt><em>Dihedrals defined but no dihedral types</em></dt>
-<dd>The data file header lists dihedrals but no dihedral types.</dd>
-<dt><em>Dimension command after simulation box is defined</em></dt>
-<dd>The dimension command cannot be used after a read_data,
-read_restart, or create_box command.</dd>
-<dt><em>Dispersion PPPMDisp order has been reduced below minorder</em></dt>
-<dd>The default minimum order is 2.  This can be reset by the
-kspace_modify minorder command.</dd>
-<dt><em>Displace_atoms command before simulation box is defined</em></dt>
-<dd>The displace_atoms command cannot be used before a read_data,
-read_restart, or create_box command.</dd>
-<dt><em>Distance must be &gt; 0 for compute event/displace</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Divide by 0 in influence function</em></dt>
-<dd>This should not normally occur.  It is likely a problem with your
-model.</dd>
-<dt><em>Divide by 0 in influence function of pair peri/lps</em></dt>
-<dd>This should not normally occur.  It is likely a problem with your
-model.</dd>
-<dt><em>Divide by 0 in variable formula</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Domain too large for neighbor bins</em></dt>
-<dd>The domain has become extremely large so that neighbor bins cannot be
+definitions. 
+
+<DT><I>Dihedrals defined but no dihedral types</I> 
+
+<DD>The data file header lists dihedrals but no dihedral types. 
+
+<DT><I>Dimension command after simulation box is defined</I> 
+
+<DD>The dimension command cannot be used after a read_data,
+read_restart, or create_box command. 
+
+<DT><I>Dispersion PPPMDisp order has been reduced below minorder</I> 
+
+<DD>The default minimum order is 2.  This can be reset by the
+kspace_modify minorder command. 
+
+<DT><I>Displace_atoms command before simulation box is defined</I> 
+
+<DD>The displace_atoms command cannot be used before a read_data,
+read_restart, or create_box command. 
+
+<DT><I>Distance must be > 0 for compute event/displace</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Divide by 0 in influence function</I> 
+
+<DD>This should not normally occur.  It is likely a problem with your
+model. 
+
+<DT><I>Divide by 0 in influence function of pair peri/lps</I> 
+
+<DD>This should not normally occur.  It is likely a problem with your
+model. 
+
+<DT><I>Divide by 0 in variable formula</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Domain too large for neighbor bins</I> 
+
+<DD>The domain has become extremely large so that neighbor bins cannot be
 used.  Most likely, one or more atoms have been blown out of the
-simulation box to a great distance.</dd>
-<dt><em>Double precision is not supported on this accelerator</em></dt>
-<dd>Self-explanatory</dd>
-<dt><em>Dump cfg arguments can not mix xs|ys|zs with xsu|ysu|zsu</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump cfg arguments must start with &#8216;mass type xs ys zs&#8217; or &#8216;mass type xsu ysu zsu&#8217;</em></dt>
-<dd>This is a requirement of the CFG output format.  See the dump cfg doc
-page for more details.</dd>
-<dt><em>Dump cfg requires one snapshot per file</em></dt>
-<dd>Use the wildcard &#8220;*&#8221; character in the filename.</dd>
-<dt><em>Dump custom and fix not computed at compatible times</em></dt>
-<dd>The fix must produce per-atom quantities on timesteps that dump custom
-needs them.</dd>
-<dt><em>Dump custom compute does not calculate per-atom array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump custom compute does not calculate per-atom vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump custom compute does not compute per-atom info</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump custom compute vector is accessed out-of-range</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump custom fix does not compute per-atom array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump custom fix does not compute per-atom info</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump custom fix does not compute per-atom vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump custom fix vector is accessed out-of-range</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump custom variable is not atom-style variable</em></dt>
-<dd>Only atom-style variables generate per-atom quantities, needed for
-dump output.</dd>
-<dt><em>Dump dcd of non-matching # of atoms</em></dt>
-<dd>Every snapshot written by dump dcd must contain the same # of atoms.</dd>
-<dt><em>Dump dcd requires sorting by atom ID</em></dt>
-<dd>Use the dump_modify sort command to enable this.</dd>
-<dt><em>Dump every variable returned a bad timestep</em></dt>
-<dd>The variable must return a timestep greater than the current timestep.</dd>
-<dt><em>Dump file MPI-IO output not allowed with % in filename</em></dt>
-<dd>This is because a % signifies one file per processor and MPI-IO
-creates one large file for all processors.</dd>
-<dt><em>Dump file does not contain requested snapshot</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump file is incorrectly formatted</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump image bond not allowed with no bond types</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump image cannot perform sorting</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump image persp option is not yet supported</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump image requires one snapshot per file</em></dt>
-<dd>Use a &#8220;*&#8221; in the filename.</dd>
-<dt><em>Dump local and fix not computed at compatible times</em></dt>
-<dd>The fix must produce per-atom quantities on timesteps that dump local
-needs them.</dd>
-<dt><em>Dump local attributes contain no compute or fix</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump local cannot sort by atom ID</em></dt>
-<dd>This is because dump local does not really dump per-atom info.</dd>
-<dt><em>Dump local compute does not calculate local array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump local compute does not calculate local vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump local compute does not compute local info</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump local compute vector is accessed out-of-range</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump local count is not consistent across input fields</em></dt>
-<dd>Every column of output must be the same length.</dd>
-<dt><em>Dump local fix does not compute local array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump local fix does not compute local info</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump local fix does not compute local vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump local fix vector is accessed out-of-range</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump modify bcolor not allowed with no bond types</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump modify bdiam not allowed with no bond types</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump modify compute ID does not compute per-atom array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump modify compute ID does not compute per-atom info</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump modify compute ID does not compute per-atom vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump modify compute ID vector is not large enough</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump modify element names do not match atom types</em></dt>
-<dd>Number of element names must equal number of atom types.</dd>
-<dt><em>Dump modify fix ID does not compute per-atom array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump modify fix ID does not compute per-atom info</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump modify fix ID does not compute per-atom vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump modify fix ID vector is not large enough</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump modify variable is not atom-style variable</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump sort column is invalid</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump xtc requires sorting by atom ID</em></dt>
-<dd>Use the dump_modify sort command to enable this.</dd>
-<dt><em>Dump_modify buffer yes not allowed for this style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump_modify format string is too short</em></dt>
-<dd>There are more fields to be dumped in a line of output than your
-format string specifies.</dd>
-<dt><em>Dump_modify region ID does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dumping an atom property that isn&#8217;t allocated</em></dt>
-<dd>The chosen atom style does not define the per-atom quantity being
-dumped.</dd>
-<dt><em>Duplicate fields in read_dump command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Duplicate particle in PeriDynamic bond - simulation box is too small</em></dt>
-<dd>This is likely because your box length is shorter than 2 times
-the bond length.</dd>
-<dt><em>Electronic temperature dropped below zero</em></dt>
-<dd>Something has gone wrong with the fix ttm electron temperature model.</dd>
-<dt><em>Empty brackets in variable</em></dt>
-<dd>There is no variable syntax that uses empty brackets.  Check
-the variable doc page.</dd>
-<dt><em>Energy was not tallied on needed timestep</em></dt>
-<dd>You are using a thermo keyword that requires potentials to
-have tallied energy, but they didn&#8217;t on this timestep.  See the
-variable doc page for ideas on how to make this work.</dd>
-<dt><em>Epsilon or sigma reference not set by pair style in PPPMDisp</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Epsilon or sigma reference not set by pair style in ewald/n</em></dt>
-<dd>The pair style is not providing the needed epsilon or sigma values.</dd>
-<dt><em>Error in vdw spline: inner radius &gt; outer radius</em></dt>
-<dd>A pre-tabulated spline is invalid.  Likely a problem with the
-potential parameters.</dd>
-<dt><em>Failed to allocate %ld bytes for array %s</em></dt>
-<dd>Your LAMMPS simulation has run out of memory.  You need to run a
-smaller simulation or on more processors.</dd>
-<dt><em>Failed to open FFmpeg pipeline to file %s</em></dt>
-<dd>The specified file cannot be opened.  Check that the path and name are
-correct and writable and that the FFmpeg executable can be found and run.</dd>
-<dt><em>Failed to reallocate %ld bytes for array %s</em></dt>
-<dd>Your LAMMPS simulation has run out of memory.  You need to run a
-smaller simulation or on more processors.</dd>
-<dt><em>Fewer SRD bins than processors in some dimension</em></dt>
-<dd>This is not allowed.  Make your SRD bin size smaller.</dd>
-<dt><em>File variable could not read value</em></dt>
-<dd>Check the file assigned to the variable.</dd>
-<dt><em>Final box dimension due to fix deform is &lt; 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix %s does not allow use of dynamic group</em></dt>
-<dd>Dynamic groups have not yet been enabled for this fix.</dd>
-<dt><em>Fix ID for compute chunk/atom does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ID for compute erotate/rigid does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ID for compute ke/rigid does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ID for compute reduce does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ID for compute slice does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ID for fix ave/atom does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ID for fix ave/chunk does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ID for fix ave/correlate does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ID for fix ave/histo does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ID for fix ave/spatial does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ID for fix ave/time does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ID for fix store/state does not exist</em></dt>
-<dd>Self-explanatory</dd>
-<dt><em>Fix ID for fix vector does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ID for read_data does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ID for velocity does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ID must be alphanumeric or underscore characters</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix SRD: bad bin assignment for SRD advection</em></dt>
-<dd>Something has gone wrong in your SRD model; try using more
-conservative settings.</dd>
-<dt><em>Fix SRD: bad search bin assignment</em></dt>
-<dd>Something has gone wrong in your SRD model; try using more
-conservative settings.</dd>
-<dt><em>Fix SRD: bad stencil bin for big particle</em></dt>
-<dd>Something has gone wrong in your SRD model; try using more
-conservative settings.</dd>
-<dt><em>Fix SRD: too many big particles in bin</em></dt>
-<dd>Reset the ATOMPERBIN parameter at the top of fix_srd.cpp
-to a larger value, and re-compile the code.</dd>
-<dt><em>Fix SRD: too many walls in bin</em></dt>
-<dd>This should not happen unless your system has been setup incorrectly.</dd>
-<dt><em>Fix adapt interface to this pair style not supported</em></dt>
-<dd>New coding for the pair style would need to be done.</dd>
-<dt><em>Fix adapt kspace style does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix adapt pair style does not exist</em></dt>
-<dd>Self-explanatory</dd>
-<dt><em>Fix adapt pair style param not supported</em></dt>
-<dd>The pair style does not know about the parameter you specified.</dd>
-<dt><em>Fix adapt requires atom attribute charge</em></dt>
-<dd>The atom style being used does not specify an atom charge.</dd>
-<dt><em>Fix adapt requires atom attribute diameter</em></dt>
-<dd>The atom style being used does not specify an atom diameter.</dd>
-<dt><em>Fix adapt type pair range is not valid for pair hybrid sub-style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix append/atoms requires a lattice be defined</em></dt>
-<dd>Use the lattice command for this purpose.</dd>
-<dt><em>Fix ave/atom compute array is accessed out-of-range</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/atom compute does not calculate a per-atom array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/atom compute does not calculate a per-atom vector</em></dt>
-<dd>A compute used by fix ave/atom must generate per-atom values.</dd>
-<dt><em>Fix ave/atom compute does not calculate per-atom values</em></dt>
-<dd>A compute used by fix ave/atom must generate per-atom values.</dd>
-<dt><em>Fix ave/atom fix array is accessed out-of-range</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/atom fix does not calculate a per-atom array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/atom fix does not calculate a per-atom vector</em></dt>
-<dd>A fix used by fix ave/atom must generate per-atom values.</dd>
-<dt><em>Fix ave/atom fix does not calculate per-atom values</em></dt>
-<dd>A fix used by fix ave/atom must generate per-atom values.</dd>
-<dt><em>Fix ave/atom variable is not atom-style variable</em></dt>
-<dd>A variable used by fix ave/atom must generate per-atom values.</dd>
-<dt><em>Fix ave/chunk compute does not calculate a per-atom array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/chunk compute does not calculate a per-atom vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/chunk compute does not calculate per-atom values</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/chunk compute vector is accessed out-of-range</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/chunk does not use chunk/atom compute</em></dt>
-<dd>The specified conpute is not for a compute chunk/atom command.</dd>
-<dt><em>Fix ave/chunk fix does not calculate a per-atom array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/chunk fix does not calculate a per-atom vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/chunk fix does not calculate per-atom values</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/chunk fix vector is accessed out-of-range</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/chunk variable is not atom-style variable</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/correlate compute does not calculate a scalar</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/correlate compute does not calculate a vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/correlate compute vector is accessed out-of-range</em></dt>
-<dd>The index for the vector is out of bounds.</dd>
-<dt><em>Fix ave/correlate fix does not calculate a scalar</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/correlate fix does not calculate a vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/correlate fix vector is accessed out-of-range</em></dt>
-<dd>The index for the vector is out of bounds.</dd>
-<dt><em>Fix ave/correlate variable is not equal-style variable</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/histo cannot input local values in scalar mode</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/histo cannot input per-atom values in scalar mode</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/histo compute array is accessed out-of-range</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/histo compute does not calculate a global array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/histo compute does not calculate a global scalar</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/histo compute does not calculate a global vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/histo compute does not calculate a local array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/histo compute does not calculate a local vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/histo compute does not calculate a per-atom array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/histo compute does not calculate a per-atom vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/histo compute does not calculate local values</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/histo compute does not calculate per-atom values</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/histo compute vector is accessed out-of-range</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/histo fix array is accessed out-of-range</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/histo fix does not calculate a global array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/histo fix does not calculate a global scalar</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/histo fix does not calculate a global vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/histo fix does not calculate a local array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/histo fix does not calculate a local vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/histo fix does not calculate a per-atom array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/histo fix does not calculate a per-atom vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/histo fix does not calculate local values</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/histo fix does not calculate per-atom values</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/histo fix vector is accessed out-of-range</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/histo input is invalid compute</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/histo input is invalid fix</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/histo input is invalid variable</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/histo inputs are not all global, peratom, or local</em></dt>
-<dd>All inputs in a single fix ave/histo command must be of the
-same style.</dd>
-<dt><em>Fix ave/spatial compute does not calculate a per-atom array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/spatial compute does not calculate a per-atom vector</em></dt>
-<dd>A compute used by fix ave/spatial must generate per-atom values.</dd>
-<dt><em>Fix ave/spatial compute does not calculate per-atom values</em></dt>
-<dd>A compute used by fix ave/spatial must generate per-atom values.</dd>
-<dt><em>Fix ave/spatial compute vector is accessed out-of-range</em></dt>
-<dd>The index for the vector is out of bounds.</dd>
-<dt><em>Fix ave/spatial fix does not calculate a per-atom array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/spatial fix does not calculate a per-atom vector</em></dt>
-<dd>A fix used by fix ave/spatial must generate per-atom values.</dd>
-<dt><em>Fix ave/spatial fix does not calculate per-atom values</em></dt>
-<dd>A fix used by fix ave/spatial must generate per-atom values.</dd>
-<dt><em>Fix ave/spatial fix vector is accessed out-of-range</em></dt>
-<dd>The index for the vector is out of bounds.</dd>
-<dt><em>Fix ave/spatial for triclinic boxes requires units reduced</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/spatial settings invalid with changing box size</em></dt>
-<dd>If the box size changes, only the units reduced option can be
-used.</dd>
-<dt><em>Fix ave/spatial variable is not atom-style variable</em></dt>
-<dd>A variable used by fix ave/spatial must generate per-atom values.</dd>
-<dt><em>Fix ave/time cannot set output array intensive/extensive from these inputs</em></dt>
-<dd>One of more of the vector inputs has individual elements which are
+simulation box to a great distance. 
+
+<DT><I>Double precision is not supported on this accelerator</I> 
+
+<DD>Self-explanatory 
+
+<DT><I>Dump cfg arguments can not mix xs|ys|zs with xsu|ysu|zsu</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump cfg arguments must start with 'mass type xs ys zs' or 'mass type xsu ysu zsu'</I> 
+
+<DD>This is a requirement of the CFG output format.  See the dump cfg doc
+page for more details. 
+
+<DT><I>Dump cfg requires one snapshot per file</I> 
+
+<DD>Use the wildcard "*" character in the filename. 
+
+<DT><I>Dump custom and fix not computed at compatible times</I> 
+
+<DD>The fix must produce per-atom quantities on timesteps that dump custom
+needs them. 
+
+<DT><I>Dump custom compute does not calculate per-atom array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump custom compute does not calculate per-atom vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump custom compute does not compute per-atom info</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump custom compute vector is accessed out-of-range</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump custom fix does not compute per-atom array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump custom fix does not compute per-atom info</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump custom fix does not compute per-atom vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump custom fix vector is accessed out-of-range</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump custom variable is not atom-style variable</I> 
+
+<DD>Only atom-style variables generate per-atom quantities, needed for
+dump output. 
+
+<DT><I>Dump dcd of non-matching # of atoms</I> 
+
+<DD>Every snapshot written by dump dcd must contain the same # of atoms. 
+
+<DT><I>Dump dcd requires sorting by atom ID</I> 
+
+<DD>Use the dump_modify sort command to enable this. 
+
+<DT><I>Dump every variable returned a bad timestep</I> 
+
+<DD>The variable must return a timestep greater than the current timestep. 
+
+<DT><I>Dump file MPI-IO output not allowed with % in filename</I> 
+
+<DD>This is because a % signifies one file per processor and MPI-IO
+creates one large file for all processors. 
+
+<DT><I>Dump file does not contain requested snapshot</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump file is incorrectly formatted</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump image bond not allowed with no bond types</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump image cannot perform sorting</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump image persp option is not yet supported</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump image requires one snapshot per file</I> 
+
+<DD>Use a "*" in the filename. 
+
+<DT><I>Dump local and fix not computed at compatible times</I> 
+
+<DD>The fix must produce per-atom quantities on timesteps that dump local
+needs them. 
+
+<DT><I>Dump local attributes contain no compute or fix</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump local cannot sort by atom ID</I> 
+
+<DD>This is because dump local does not really dump per-atom info. 
+
+<DT><I>Dump local compute does not calculate local array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump local compute does not calculate local vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump local compute does not compute local info</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump local compute vector is accessed out-of-range</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump local count is not consistent across input fields</I> 
+
+<DD>Every column of output must be the same length. 
+
+<DT><I>Dump local fix does not compute local array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump local fix does not compute local info</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump local fix does not compute local vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump local fix vector is accessed out-of-range</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump modify bcolor not allowed with no bond types</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump modify bdiam not allowed with no bond types</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump modify compute ID does not compute per-atom array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump modify compute ID does not compute per-atom info</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump modify compute ID does not compute per-atom vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump modify compute ID vector is not large enough</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump modify element names do not match atom types</I> 
+
+<DD>Number of element names must equal number of atom types. 
+
+<DT><I>Dump modify fix ID does not compute per-atom array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump modify fix ID does not compute per-atom info</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump modify fix ID does not compute per-atom vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump modify fix ID vector is not large enough</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump modify variable is not atom-style variable</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump sort column is invalid</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump xtc requires sorting by atom ID</I> 
+
+<DD>Use the dump_modify sort command to enable this. 
+
+<DT><I>Dump_modify buffer yes not allowed for this style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump_modify format string is too short</I> 
+
+<DD>There are more fields to be dumped in a line of output than your
+format string specifies. 
+
+<DT><I>Dump_modify region ID does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dumping an atom property that isn't allocated</I> 
+
+<DD>The chosen atom style does not define the per-atom quantity being
+dumped. 
+
+<DT><I>Duplicate fields in read_dump command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Duplicate particle in PeriDynamic bond - simulation box is too small</I> 
+
+<DD>This is likely because your box length is shorter than 2 times
+the bond length. 
+
+<DT><I>Electronic temperature dropped below zero</I> 
+
+<DD>Something has gone wrong with the fix ttm electron temperature model. 
+
+<DT><I>Empty brackets in variable</I> 
+
+<DD>There is no variable syntax that uses empty brackets.  Check
+the variable doc page. 
+
+<DT><I>Energy was not tallied on needed timestep</I> 
+
+<DD>You are using a thermo keyword that requires potentials to
+have tallied energy, but they didn't on this timestep.  See the
+variable doc page for ideas on how to make this work. 
+
+<DT><I>Epsilon or sigma reference not set by pair style in PPPMDisp</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Epsilon or sigma reference not set by pair style in ewald/n</I> 
+
+<DD>The pair style is not providing the needed epsilon or sigma values. 
+
+<DT><I>Error in vdw spline: inner radius > outer radius</I> 
+
+<DD>A pre-tabulated spline is invalid.  Likely a problem with the
+potential parameters. 
+
+<DT><I>Failed to allocate %ld bytes for array %s</I> 
+
+<DD>Your LAMMPS simulation has run out of memory.  You need to run a
+smaller simulation or on more processors. 
+
+<DT><I>Failed to open FFmpeg pipeline to file %s</I> 
+
+<DD>The specified file cannot be opened.  Check that the path and name are
+correct and writable and that the FFmpeg executable can be found and run. 
+
+<DT><I>Failed to reallocate %ld bytes for array %s</I> 
+
+<DD>Your LAMMPS simulation has run out of memory.  You need to run a
+smaller simulation or on more processors. 
+
+<DT><I>Fewer SRD bins than processors in some dimension</I> 
+
+<DD>This is not allowed.  Make your SRD bin size smaller. 
+
+<DT><I>File variable could not read value</I> 
+
+<DD>Check the file assigned to the variable. 
+
+<DT><I>Final box dimension due to fix deform is < 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix %s does not allow use of dynamic group</I> 
+
+<DD>Dynamic groups have not yet been enabled for this fix. 
+
+<DT><I>Fix ID for compute chunk/atom does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ID for compute erotate/rigid does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ID for compute ke/rigid does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ID for compute reduce does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ID for compute slice does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ID for fix ave/atom does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ID for fix ave/chunk does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ID for fix ave/correlate does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ID for fix ave/histo does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ID for fix ave/spatial does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ID for fix ave/time does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ID for fix store/state does not exist</I> 
+
+<DD>Self-explanatory 
+
+<DT><I>Fix ID for fix vector does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ID for read_data does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ID for velocity does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ID must be alphanumeric or underscore characters</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix SRD: bad bin assignment for SRD advection</I> 
+
+<DD>Something has gone wrong in your SRD model; try using more
+conservative settings. 
+
+<DT><I>Fix SRD: bad search bin assignment</I> 
+
+<DD>Something has gone wrong in your SRD model; try using more
+conservative settings. 
+
+<DT><I>Fix SRD: bad stencil bin for big particle</I> 
+
+<DD>Something has gone wrong in your SRD model; try using more
+conservative settings. 
+
+<DT><I>Fix SRD: too many big particles in bin</I> 
+
+<DD>Reset the ATOMPERBIN parameter at the top of fix_srd.cpp
+to a larger value, and re-compile the code. 
+
+<DT><I>Fix SRD: too many walls in bin</I> 
+
+<DD>This should not happen unless your system has been setup incorrectly. 
+
+<DT><I>Fix adapt interface to this pair style not supported</I> 
+
+<DD>New coding for the pair style would need to be done. 
+
+<DT><I>Fix adapt kspace style does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix adapt pair style does not exist</I> 
+
+<DD>Self-explanatory 
+
+<DT><I>Fix adapt pair style param not supported</I> 
+
+<DD>The pair style does not know about the parameter you specified. 
+
+<DT><I>Fix adapt requires atom attribute charge</I> 
+
+<DD>The atom style being used does not specify an atom charge. 
+
+<DT><I>Fix adapt requires atom attribute diameter</I> 
+
+<DD>The atom style being used does not specify an atom diameter. 
+
+<DT><I>Fix adapt type pair range is not valid for pair hybrid sub-style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix append/atoms requires a lattice be defined</I> 
+
+<DD>Use the lattice command for this purpose. 
+
+<DT><I>Fix ave/atom compute array is accessed out-of-range</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/atom compute does not calculate a per-atom array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/atom compute does not calculate a per-atom vector</I> 
+
+<DD>A compute used by fix ave/atom must generate per-atom values. 
+
+<DT><I>Fix ave/atom compute does not calculate per-atom values</I> 
+
+<DD>A compute used by fix ave/atom must generate per-atom values. 
+
+<DT><I>Fix ave/atom fix array is accessed out-of-range</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/atom fix does not calculate a per-atom array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/atom fix does not calculate a per-atom vector</I> 
+
+<DD>A fix used by fix ave/atom must generate per-atom values. 
+
+<DT><I>Fix ave/atom fix does not calculate per-atom values</I> 
+
+<DD>A fix used by fix ave/atom must generate per-atom values. 
+
+<DT><I>Fix ave/atom variable is not atom-style variable</I> 
+
+<DD>A variable used by fix ave/atom must generate per-atom values. 
+
+<DT><I>Fix ave/chunk compute does not calculate a per-atom array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/chunk compute does not calculate a per-atom vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/chunk compute does not calculate per-atom values</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/chunk compute vector is accessed out-of-range</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/chunk does not use chunk/atom compute</I> 
+
+<DD>The specified conpute is not for a compute chunk/atom command. 
+
+<DT><I>Fix ave/chunk fix does not calculate a per-atom array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/chunk fix does not calculate a per-atom vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/chunk fix does not calculate per-atom values</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/chunk fix vector is accessed out-of-range</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/chunk variable is not atom-style variable</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/correlate compute does not calculate a scalar</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/correlate compute does not calculate a vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/correlate compute vector is accessed out-of-range</I> 
+
+<DD>The index for the vector is out of bounds. 
+
+<DT><I>Fix ave/correlate fix does not calculate a scalar</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/correlate fix does not calculate a vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/correlate fix vector is accessed out-of-range</I> 
+
+<DD>The index for the vector is out of bounds. 
+
+<DT><I>Fix ave/correlate variable is not equal-style variable</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/histo cannot input local values in scalar mode</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/histo cannot input per-atom values in scalar mode</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/histo compute array is accessed out-of-range</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/histo compute does not calculate a global array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/histo compute does not calculate a global scalar</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/histo compute does not calculate a global vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/histo compute does not calculate a local array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/histo compute does not calculate a local vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/histo compute does not calculate a per-atom array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/histo compute does not calculate a per-atom vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/histo compute does not calculate local values</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/histo compute does not calculate per-atom values</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/histo compute vector is accessed out-of-range</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/histo fix array is accessed out-of-range</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/histo fix does not calculate a global array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/histo fix does not calculate a global scalar</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/histo fix does not calculate a global vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/histo fix does not calculate a local array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/histo fix does not calculate a local vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/histo fix does not calculate a per-atom array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/histo fix does not calculate a per-atom vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/histo fix does not calculate local values</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/histo fix does not calculate per-atom values</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/histo fix vector is accessed out-of-range</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/histo input is invalid compute</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/histo input is invalid fix</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/histo input is invalid variable</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/histo inputs are not all global, peratom, or local</I> 
+
+<DD>All inputs in a single fix ave/histo command must be of the
+same style. 
+
+<DT><I>Fix ave/spatial compute does not calculate a per-atom array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/spatial compute does not calculate a per-atom vector</I> 
+
+<DD>A compute used by fix ave/spatial must generate per-atom values. 
+
+<DT><I>Fix ave/spatial compute does not calculate per-atom values</I> 
+
+<DD>A compute used by fix ave/spatial must generate per-atom values. 
+
+<DT><I>Fix ave/spatial compute vector is accessed out-of-range</I> 
+
+<DD>The index for the vector is out of bounds. 
+
+<DT><I>Fix ave/spatial fix does not calculate a per-atom array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/spatial fix does not calculate a per-atom vector</I> 
+
+<DD>A fix used by fix ave/spatial must generate per-atom values. 
+
+<DT><I>Fix ave/spatial fix does not calculate per-atom values</I> 
+
+<DD>A fix used by fix ave/spatial must generate per-atom values. 
+
+<DT><I>Fix ave/spatial fix vector is accessed out-of-range</I> 
+
+<DD>The index for the vector is out of bounds. 
+
+<DT><I>Fix ave/spatial for triclinic boxes requires units reduced</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/spatial settings invalid with changing box size</I> 
+
+<DD>If the box size changes, only the units reduced option can be
+used. 
+
+<DT><I>Fix ave/spatial variable is not atom-style variable</I> 
+
+<DD>A variable used by fix ave/spatial must generate per-atom values. 
+
+<DT><I>Fix ave/time cannot set output array intensive/extensive from these inputs</I> 
+
+<DD>One of more of the vector inputs has individual elements which are
 flagged as intensive or extensive.  Such an input cannot be flagged as
-all intensive/extensive when turned into an array by fix ave/time.</dd>
-<dt><em>Fix ave/time cannot use variable with vector mode</em></dt>
-<dd>Variables produce scalar values.</dd>
-<dt><em>Fix ave/time columns are inconsistent lengths</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/time compute array is accessed out-of-range</em></dt>
-<dd>An index for the array is out of bounds.</dd>
-<dt><em>Fix ave/time compute does not calculate a scalar</em></dt>
-<dd>Self-explantory.</dd>
-<dt><em>Fix ave/time compute does not calculate a vector</em></dt>
-<dd>Self-explantory.</dd>
-<dt><em>Fix ave/time compute does not calculate an array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/time compute vector is accessed out-of-range</em></dt>
-<dd>The index for the vector is out of bounds.</dd>
-<dt><em>Fix ave/time fix array cannot be variable length</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/time fix array is accessed out-of-range</em></dt>
-<dd>An index for the array is out of bounds.</dd>
-<dt><em>Fix ave/time fix does not calculate a scalar</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/time fix does not calculate a vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/time fix does not calculate an array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/time fix vector cannot be variable length</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ave/time fix vector is accessed out-of-range</em></dt>
-<dd>The index for the vector is out of bounds.</dd>
-<dt><em>Fix ave/time variable is not equal-style variable</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix balance rcb cannot be used with comm_style brick</em></dt>
-<dd>Comm_style tiled must be used instead.</dd>
-<dt><em>Fix balance shift string is invalid</em></dt>
-<dd>The string can only contain the characters &#8220;x&#8221;, &#8220;y&#8221;, or &#8220;z&#8221;.</dd>
-<dt><em>Fix bond/break needs ghost atoms from further away</em></dt>
-<dd>This is because the fix needs to walk bonds to a certain distance to
+all intensive/extensive when turned into an array by fix ave/time. 
+
+<DT><I>Fix ave/time cannot use variable with vector mode</I> 
+
+<DD>Variables produce scalar values. 
+
+<DT><I>Fix ave/time columns are inconsistent lengths</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/time compute array is accessed out-of-range</I> 
+
+<DD>An index for the array is out of bounds. 
+
+<DT><I>Fix ave/time compute does not calculate a scalar</I> 
+
+<DD>Self-explantory. 
+
+<DT><I>Fix ave/time compute does not calculate a vector</I> 
+
+<DD>Self-explantory. 
+
+<DT><I>Fix ave/time compute does not calculate an array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/time compute vector is accessed out-of-range</I> 
+
+<DD>The index for the vector is out of bounds. 
+
+<DT><I>Fix ave/time fix array cannot be variable length</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/time fix array is accessed out-of-range</I> 
+
+<DD>An index for the array is out of bounds. 
+
+<DT><I>Fix ave/time fix does not calculate a scalar</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/time fix does not calculate a vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/time fix does not calculate an array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/time fix vector cannot be variable length</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ave/time fix vector is accessed out-of-range</I> 
+
+<DD>The index for the vector is out of bounds. 
+
+<DT><I>Fix ave/time variable is not equal-style variable</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix balance rcb cannot be used with comm_style brick</I> 
+
+<DD>Comm_style tiled must be used instead. 
+
+<DT><I>Fix balance shift string is invalid</I> 
+
+<DD>The string can only contain the characters "x", "y", or "z". 
+
+<DT><I>Fix bond/break needs ghost atoms from further away</I> 
+
+<DD>This is because the fix needs to walk bonds to a certain distance to
 acquire needed info, The comm_modify cutoff command can be used to
-extend the communication range.</dd>
-<dt><em>Fix bond/create angle type is invalid</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix bond/create cutoff is longer than pairwise cutoff</em></dt>
-<dd>This is not allowed because bond creation is done using the
-pairwise neighbor list.</dd>
-<dt><em>Fix bond/create dihedral type is invalid</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix bond/create improper type is invalid</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix bond/create induced too many angles/dihedrals/impropers per atom</em></dt>
-<dd>See the read_data command for info on setting the &#8220;extra angle per
-atom&#8221;, etc header values to allow for additional angles, etc to be
-formed.</dd>
-<dt><em>Fix bond/create needs ghost atoms from further away</em></dt>
-<dd>This is because the fix needs to walk bonds to a certain distance to
+extend the communication range. 
+
+<DT><I>Fix bond/create angle type is invalid</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix bond/create cutoff is longer than pairwise cutoff</I> 
+
+<DD>This is not allowed because bond creation is done using the
+pairwise neighbor list. 
+
+<DT><I>Fix bond/create dihedral type is invalid</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix bond/create improper type is invalid</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix bond/create induced too many angles/dihedrals/impropers per atom</I> 
+
+<DD>See the read_data command for info on setting the "extra angle per
+atom", etc header values to allow for additional angles, etc to be
+formed. 
+
+<DT><I>Fix bond/create needs ghost atoms from further away</I> 
+
+<DD>This is because the fix needs to walk bonds to a certain distance to
 acquire needed info, The comm_modify cutoff command can be used to
-extend the communication range.</dd>
-<dt><em>Fix bond/swap cannot use dihedral or improper styles</em></dt>
-<dd>These styles cannot be defined when using this fix.</dd>
-<dt><em>Fix bond/swap requires pair and bond styles</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix bond/swap requires special_bonds = 0,1,1</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix box/relax generated negative box length</em></dt>
-<dd>The pressure being applied is likely too large.  Try applying
-it incrementally, to build to the high pressure.</dd>
-<dt><em>Fix command before simulation box is defined</em></dt>
-<dd>The fix command cannot be used before a read_data, read_restart, or
-create_box command.</dd>
-<dt><em>Fix deform cannot use yz variable with xy</em></dt>
-<dd>The yz setting cannot be a variable if xy deformation is also
+extend the communication range. 
+
+<DT><I>Fix bond/swap cannot use dihedral or improper styles</I> 
+
+<DD>These styles cannot be defined when using this fix. 
+
+<DT><I>Fix bond/swap requires pair and bond styles</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix bond/swap requires special_bonds = 0,1,1</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix box/relax generated negative box length</I> 
+
+<DD>The pressure being applied is likely too large.  Try applying
+it incrementally, to build to the high pressure. 
+
+<DT><I>Fix command before simulation box is defined</I> 
+
+<DD>The fix command cannot be used before a read_data, read_restart, or
+create_box command. 
+
+<DT><I>Fix deform cannot use yz variable with xy</I> 
+
+<DD>The yz setting cannot be a variable if xy deformation is also
 specified.  This is because LAMMPS cannot determine if the yz setting
-will induce a box flip which would be invalid if xy is also changing.</dd>
-<dt><em>Fix deform is changing yz too much with xy</em></dt>
-<dd>When both yz and xy are changing, it induces changes in xz if the
+will induce a box flip which would be invalid if xy is also changing. 
+
+<DT><I>Fix deform is changing yz too much with xy</I> 
+
+<DD>When both yz and xy are changing, it induces changes in xz if the
 box must flip from one tilt extreme to another.  Thus it is not
-allowed for yz to grow so much that a flip is induced.</dd>
-<dt><em>Fix deform tilt factors require triclinic box</em></dt>
-<dd>Cannot deform the tilt factors of a simulation box unless it
-is a triclinic (non-orthogonal) box.</dd>
-<dt><em>Fix deform volume setting is invalid</em></dt>
-<dd>Cannot use volume style unless other dimensions are being controlled.</dd>
-<dt><em>Fix deposit and fix rigid/small not using same molecule template ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix deposit and fix shake not using same molecule template ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix deposit molecule must have atom types</em></dt>
-<dd>The defined molecule does not specify atom types.</dd>
-<dt><em>Fix deposit molecule must have coordinates</em></dt>
-<dd>The defined molecule does not specify coordinates.</dd>
-<dt><em>Fix deposit molecule template ID must be same as atom_style template ID</em></dt>
-<dd>When using atom_style template, you cannot deposit molecules that are
-not in that template.</dd>
-<dt><em>Fix deposit region cannot be dynamic</em></dt>
-<dd>Only static regions can be used with fix deposit.</dd>
-<dt><em>Fix deposit region does not support a bounding box</em></dt>
-<dd>Not all regions represent bounded volumes.  You cannot use
-such a region with the fix deposit command.</dd>
-<dt><em>Fix deposit shake fix does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix efield requires atom attribute q or mu</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Fix efield with dipoles cannot use atom-style variables</em></dt>
-<dd>This option is not supported.</dd>
-<dt><em>Fix evaporate molecule requires atom attribute molecule</em></dt>
-<dd>The atom style being used does not define a molecule ID.</dd>
-<dt><em>Fix external callback function not set</em></dt>
-<dd>This must be done by an external program in order to use this fix.</dd>
-<dt><em>Fix for fix ave/atom not computed at compatible time</em></dt>
-<dd>Fixes generate their values on specific timesteps.  Fix ave/atom is
-requesting a value on a non-allowed timestep.</dd>
-<dt><em>Fix for fix ave/chunk not computed at compatible time</em></dt>
-<dd>Fixes generate their values on specific timesteps.  Fix ave/chunk is
-requesting a value on a non-allowed timestep.</dd>
-<dt><em>Fix for fix ave/correlate not computed at compatible time</em></dt>
-<dd>Fixes generate their values on specific timesteps.  Fix ave/correlate
-is requesting a value on a non-allowed timestep.</dd>
-<dt><em>Fix for fix ave/histo not computed at compatible time</em></dt>
-<dd>Fixes generate their values on specific timesteps.  Fix ave/histo is
-requesting a value on a non-allowed timestep.</dd>
-<dt><em>Fix for fix ave/spatial not computed at compatible time</em></dt>
-<dd>Fixes generate their values on specific timesteps.  Fix ave/spatial is
-requesting a value on a non-allowed timestep.</dd>
-<dt><em>Fix for fix ave/time not computed at compatible time</em></dt>
-<dd>Fixes generate their values on specific timesteps.  Fix ave/time
-is requesting a value on a non-allowed timestep.</dd>
-<dt><em>Fix for fix store/state not computed at compatible time</em></dt>
-<dd>Fixes generate their values on specific timesteps.  Fix store/state
-is requesting a value on a non-allowed timestep.</dd>
-<dt><em>Fix for fix vector not computed at compatible time</em></dt>
-<dd>Fixes generate their values on specific timesteps.  Fix vector is
-requesting a value on a non-allowed timestep.</dd>
-<dt><em>Fix freeze requires atom attribute torque</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Fix gcmc and fix shake not using same molecule template ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix gcmc cannot exchange individual atoms belonging to a molecule</em></dt>
-<dd>This is an error since you should not delete only one atom of a
+allowed for yz to grow so much that a flip is induced. 
+
+<DT><I>Fix deform tilt factors require triclinic box</I> 
+
+<DD>Cannot deform the tilt factors of a simulation box unless it
+is a triclinic (non-orthogonal) box. 
+
+<DT><I>Fix deform volume setting is invalid</I> 
+
+<DD>Cannot use volume style unless other dimensions are being controlled. 
+
+<DT><I>Fix deposit and fix rigid/small not using same molecule template ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix deposit and fix shake not using same molecule template ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix deposit molecule must have atom types</I> 
+
+<DD>The defined molecule does not specify atom types. 
+
+<DT><I>Fix deposit molecule must have coordinates</I> 
+
+<DD>The defined molecule does not specify coordinates. 
+
+<DT><I>Fix deposit molecule template ID must be same as atom_style template ID</I> 
+
+<DD>When using atom_style template, you cannot deposit molecules that are
+not in that template. 
+
+<DT><I>Fix deposit region cannot be dynamic</I> 
+
+<DD>Only static regions can be used with fix deposit. 
+
+<DT><I>Fix deposit region does not support a bounding box</I> 
+
+<DD>Not all regions represent bounded volumes.  You cannot use
+such a region with the fix deposit command. 
+
+<DT><I>Fix deposit shake fix does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix efield requires atom attribute q or mu</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Fix efield with dipoles cannot use atom-style variables</I> 
+
+<DD>This option is not supported. 
+
+<DT><I>Fix evaporate molecule requires atom attribute molecule</I> 
+
+<DD>The atom style being used does not define a molecule ID. 
+
+<DT><I>Fix external callback function not set</I> 
+
+<DD>This must be done by an external program in order to use this fix. 
+
+<DT><I>Fix for fix ave/atom not computed at compatible time</I> 
+
+<DD>Fixes generate their values on specific timesteps.  Fix ave/atom is
+requesting a value on a non-allowed timestep. 
+
+<DT><I>Fix for fix ave/chunk not computed at compatible time</I> 
+
+<DD>Fixes generate their values on specific timesteps.  Fix ave/chunk is
+requesting a value on a non-allowed timestep. 
+
+<DT><I>Fix for fix ave/correlate not computed at compatible time</I> 
+
+<DD>Fixes generate their values on specific timesteps.  Fix ave/correlate
+is requesting a value on a non-allowed timestep. 
+
+<DT><I>Fix for fix ave/histo not computed at compatible time</I> 
+
+<DD>Fixes generate their values on specific timesteps.  Fix ave/histo is
+requesting a value on a non-allowed timestep. 
+
+<DT><I>Fix for fix ave/spatial not computed at compatible time</I> 
+
+<DD>Fixes generate their values on specific timesteps.  Fix ave/spatial is
+requesting a value on a non-allowed timestep. 
+
+<DT><I>Fix for fix ave/time not computed at compatible time</I> 
+
+<DD>Fixes generate their values on specific timesteps.  Fix ave/time
+is requesting a value on a non-allowed timestep. 
+
+<DT><I>Fix for fix store/state not computed at compatible time</I> 
+
+<DD>Fixes generate their values on specific timesteps.  Fix store/state
+is requesting a value on a non-allowed timestep. 
+
+<DT><I>Fix for fix vector not computed at compatible time</I> 
+
+<DD>Fixes generate their values on specific timesteps.  Fix vector is
+requesting a value on a non-allowed timestep. 
+
+<DT><I>Fix freeze requires atom attribute torque</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Fix gcmc and fix shake not using same molecule template ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix gcmc cannot exchange individual atoms belonging to a molecule</I> 
+
+<DD>This is an error since you should not delete only one atom of a
 molecule.  The user has specified atomic (non-molecular) gas
-exchanges, but an atom belonging to a molecule could be deleted.</dd>
-<dt><em>Fix gcmc does not (yet) work with atom_style template</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix gcmc molecule command requires that atoms have molecule attributes</em></dt>
-<dd>Should not choose the gcmc molecule feature if no molecules are being
-simulated. The general molecule flag is off, but gcmc&#8217;s molecule flag
-is on.</dd>
-<dt><em>Fix gcmc molecule must have atom types</em></dt>
-<dd>The defined molecule does not specify atom types.</dd>
-<dt><em>Fix gcmc molecule must have coordinates</em></dt>
-<dd>The defined molecule does not specify coordinates.</dd>
-<dt><em>Fix gcmc molecule template ID must be same as atom_style template ID</em></dt>
-<dd>When using atom_style template, you cannot insert molecules that are
-not in that template.</dd>
-<dt><em>Fix gcmc ran out of available atom IDs</em></dt>
-<dd>See the setting for tagint in the src/lmptype.h file.</dd>
-<dt><em>Fix gcmc ran out of available molecule IDs</em></dt>
-<dd>See the setting for tagint in the src/lmptype.h file.</dd>
-<dt><em>Fix gcmc region cannot be dynamic</em></dt>
-<dd>Only static regions can be used with fix gcmc.</dd>
-<dt><em>Fix gcmc region does not support a bounding box</em></dt>
-<dd>Not all regions represent bounded volumes.  You cannot use
-such a region with the fix gcmc command.</dd>
-<dt><em>Fix gcmc region extends outside simulation box</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix gcmc shake fix does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix gld c coefficients must be &gt;= 0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix gld needs more prony series coefficients</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix gld prony terms must be &gt; 0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix gld series type must be pprony for now</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix gld start temperature must be &gt;= 0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix gld stop temperature must be &gt;= 0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix gld tau coefficients must be &gt; 0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix heat group has no atoms</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix heat kinetic energy of an atom went negative</em></dt>
-<dd>This will cause the velocity rescaling about to be performed by fix
-heat to be invalid.</dd>
-<dt><em>Fix heat kinetic energy went negative</em></dt>
-<dd>This will cause the velocity rescaling about to be performed by fix
-heat to be invalid.</dd>
-<dt><em>Fix in variable not computed at compatible time</em></dt>
-<dd>Fixes generate their values on specific timesteps.  The variable is
-requesting the values on a non-allowed timestep.</dd>
-<dt><em>Fix langevin angmom is not yet implemented with kokkos</em></dt>
-<dd>This option is not yet available.</dd>
-<dt><em>Fix langevin angmom requires atom style ellipsoid</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix langevin angmom requires extended particles</em></dt>
-<dd>This fix option cannot be used with point paritlces.</dd>
-<dt><em>Fix langevin omega is not yet implemented with kokkos</em></dt>
-<dd>This option is not yet available.</dd>
-<dt><em>Fix langevin omega requires atom style sphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix langevin omega requires extended particles</em></dt>
-<dd>One of the particles has radius 0.0.</dd>
-<dt><em>Fix langevin period must be &gt; 0.0</em></dt>
-<dd>The time window for temperature relaxation must be &gt; 0</dd>
-<dt><em>Fix langevin variable returned negative temperature</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix momentum group has no atoms</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix move cannot define z or vz variable for 2d problem</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix move cannot rotate aroung non z-axis for 2d problem</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix move cannot set linear z motion for 2d problem</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix move cannot set wiggle z motion for 2d problem</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix msst compute ID does not compute potential energy</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix msst compute ID does not compute pressure</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix msst compute ID does not compute temperature</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix msst requires a periodic box</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix msst tscale must satisfy 0 &lt;= tscale &lt; 1</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix npt/nph has tilted box too far in one step - periodic cell is too far from equilibrium state</em></dt>
-<dd>Self-explanatory.  The change in the box tilt is too extreme
-on a short timescale.</dd>
-<dt><em>Fix nve/asphere requires extended particles</em></dt>
-<dd>This fix can only be used for particles with a shape setting.</dd>
-<dt><em>Fix nve/asphere/noforce requires atom style ellipsoid</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix nve/asphere/noforce requires extended particles</em></dt>
-<dd>One of the particles is not an ellipsoid.</dd>
-<dt><em>Fix nve/body requires atom style body</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix nve/body requires bodies</em></dt>
-<dd>This fix can only be used for particles that are bodies.</dd>
-<dt><em>Fix nve/line can only be used for 2d simulations</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix nve/line requires atom style line</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix nve/line requires line particles</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix nve/sphere requires atom attribute mu</em></dt>
-<dd>An atom style with this attribute is needed.</dd>
-<dt><em>Fix nve/sphere requires atom style sphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix nve/sphere requires extended particles</em></dt>
-<dd>This fix can only be used for particles of a finite size.</dd>
-<dt><em>Fix nve/tri can only be used for 3d simulations</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix nve/tri requires atom style tri</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix nve/tri requires tri particles</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix nvt/nph/npt asphere requires extended particles</em></dt>
-<dd>The shape setting for a particle in the fix group has shape = 0.0,
-which means it is a point particle.</dd>
-<dt><em>Fix nvt/nph/npt sphere requires atom style sphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix nvt/npt/nph damping parameters must be &gt; 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix nvt/npt/nph dilate group ID does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix nvt/sphere requires extended particles</em></dt>
-<dd>This fix can only be used for particles of a finite size.</dd>
-<dt><em>Fix orient/fcc file open failed</em></dt>
-<dd>The fix orient/fcc command could not open a specified file.</dd>
-<dt><em>Fix orient/fcc file read failed</em></dt>
-<dd>The fix orient/fcc command could not read the needed parameters from a
-specified file.</dd>
-<dt><em>Fix orient/fcc found self twice</em></dt>
-<dd>The neighbor lists used by fix orient/fcc are messed up.  If this
+exchanges, but an atom belonging to a molecule could be deleted. 
+
+<DT><I>Fix gcmc does not (yet) work with atom_style template</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix gcmc molecule command requires that atoms have molecule attributes</I> 
+
+<DD>Should not choose the gcmc molecule feature if no molecules are being
+simulated. The general molecule flag is off, but gcmc's molecule flag
+is on. 
+
+<DT><I>Fix gcmc molecule must have atom types</I> 
+
+<DD>The defined molecule does not specify atom types. 
+
+<DT><I>Fix gcmc molecule must have coordinates</I> 
+
+<DD>The defined molecule does not specify coordinates. 
+
+<DT><I>Fix gcmc molecule template ID must be same as atom_style template ID</I> 
+
+<DD>When using atom_style template, you cannot insert molecules that are
+not in that template. 
+
+<DT><I>Fix gcmc ran out of available atom IDs</I> 
+
+<DD>See the setting for tagint in the src/lmptype.h file. 
+
+<DT><I>Fix gcmc ran out of available molecule IDs</I> 
+
+<DD>See the setting for tagint in the src/lmptype.h file. 
+
+<DT><I>Fix gcmc region cannot be dynamic</I> 
+
+<DD>Only static regions can be used with fix gcmc. 
+
+<DT><I>Fix gcmc region does not support a bounding box</I> 
+
+<DD>Not all regions represent bounded volumes.  You cannot use
+such a region with the fix gcmc command. 
+
+<DT><I>Fix gcmc region extends outside simulation box</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix gcmc shake fix does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix gld c coefficients must be >= 0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix gld needs more prony series coefficients</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix gld prony terms must be > 0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix gld series type must be pprony for now</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix gld start temperature must be >= 0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix gld stop temperature must be >= 0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix gld tau coefficients must be > 0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix heat group has no atoms</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix heat kinetic energy of an atom went negative</I> 
+
+<DD>This will cause the velocity rescaling about to be performed by fix
+heat to be invalid. 
+
+<DT><I>Fix heat kinetic energy went negative</I> 
+
+<DD>This will cause the velocity rescaling about to be performed by fix
+heat to be invalid. 
+
+<DT><I>Fix in variable not computed at compatible time</I> 
+
+<DD>Fixes generate their values on specific timesteps.  The variable is
+requesting the values on a non-allowed timestep. 
+
+<DT><I>Fix langevin angmom is not yet implemented with kokkos</I> 
+
+<DD>This option is not yet available. 
+
+<DT><I>Fix langevin angmom requires atom style ellipsoid</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix langevin angmom requires extended particles</I> 
+
+<DD>This fix option cannot be used with point paritlces. 
+
+<DT><I>Fix langevin omega is not yet implemented with kokkos</I> 
+
+<DD>This option is not yet available. 
+
+<DT><I>Fix langevin omega requires atom style sphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix langevin omega requires extended particles</I> 
+
+<DD>One of the particles has radius 0.0. 
+
+<DT><I>Fix langevin period must be > 0.0</I> 
+
+<DD>The time window for temperature relaxation must be > 0 
+
+<DT><I>Fix langevin variable returned negative temperature</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix momentum group has no atoms</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix move cannot define z or vz variable for 2d problem</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix move cannot rotate aroung non z-axis for 2d problem</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix move cannot set linear z motion for 2d problem</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix move cannot set wiggle z motion for 2d problem</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix msst compute ID does not compute potential energy</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix msst compute ID does not compute pressure</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix msst compute ID does not compute temperature</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix msst requires a periodic box</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix msst tscale must satisfy 0 <= tscale < 1</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix npt/nph has tilted box too far in one step - periodic cell is too far from equilibrium state</I> 
+
+<DD>Self-explanatory.  The change in the box tilt is too extreme
+on a short timescale. 
+
+<DT><I>Fix nve/asphere requires extended particles</I> 
+
+<DD>This fix can only be used for particles with a shape setting. 
+
+<DT><I>Fix nve/asphere/noforce requires atom style ellipsoid</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix nve/asphere/noforce requires extended particles</I> 
+
+<DD>One of the particles is not an ellipsoid. 
+
+<DT><I>Fix nve/body requires atom style body</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix nve/body requires bodies</I> 
+
+<DD>This fix can only be used for particles that are bodies. 
+
+<DT><I>Fix nve/line can only be used for 2d simulations</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix nve/line requires atom style line</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix nve/line requires line particles</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix nve/sphere requires atom attribute mu</I> 
+
+<DD>An atom style with this attribute is needed. 
+
+<DT><I>Fix nve/sphere requires atom style sphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix nve/sphere requires extended particles</I> 
+
+<DD>This fix can only be used for particles of a finite size. 
+
+<DT><I>Fix nve/tri can only be used for 3d simulations</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix nve/tri requires atom style tri</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix nve/tri requires tri particles</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix nvt/nph/npt asphere requires extended particles</I> 
+
+<DD>The shape setting for a particle in the fix group has shape = 0.0,
+which means it is a point particle. 
+
+<DT><I>Fix nvt/nph/npt sphere requires atom style sphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix nvt/npt/nph damping parameters must be > 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix nvt/npt/nph dilate group ID does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix nvt/sphere requires extended particles</I> 
+
+<DD>This fix can only be used for particles of a finite size. 
+
+<DT><I>Fix orient/fcc file open failed</I> 
+
+<DD>The fix orient/fcc command could not open a specified file. 
+
+<DT><I>Fix orient/fcc file read failed</I> 
+
+<DD>The fix orient/fcc command could not read the needed parameters from a
+specified file. 
+
+<DT><I>Fix orient/fcc found self twice</I> 
+
+<DD>The neighbor lists used by fix orient/fcc are messed up.  If this
 error occurs, it is likely a bug, so send an email to the
-<a class="reference external" href="http://lammps.sandia.gov/authors.html">developers</a>.</dd>
-<dt><em>Fix peri neigh does not exist</em></dt>
-<dd>Somehow a fix that the pair style defines has been deleted.</dd>
-<dt><em>Fix pour and fix rigid/small not using same molecule template ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix pour and fix shake not using same molecule template ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix pour insertion count per timestep is 0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix pour molecule must have atom types</em></dt>
-<dd>The defined molecule does not specify atom types.</dd>
-<dt><em>Fix pour molecule must have coordinates</em></dt>
-<dd>The defined molecule does not specify coordinates.</dd>
-<dt><em>Fix pour molecule template ID must be same as atom style template ID</em></dt>
-<dd>When using atom_style template, you cannot pour molecules that are
-not in that template.</dd>
-<dt><em>Fix pour polydisperse fractions do not sum to 1.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix pour region ID does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix pour region cannot be dynamic</em></dt>
-<dd>Only static regions can be used with fix pour.</dd>
-<dt><em>Fix pour region does not support a bounding box</em></dt>
-<dd>Not all regions represent bounded volumes.  You cannot use
-such a region with the fix pour command.</dd>
-<dt><em>Fix pour requires atom attributes radius, rmass</em></dt>
-<dd>The atom style defined does not have these attributes.</dd>
-<dt><em>Fix pour rigid fix does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix pour shake fix does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix press/berendsen damping parameters must be &gt; 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix property/atom cannot specify mol twice</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix property/atom cannot specify q twice</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix property/atom mol when atom_style already has molecule attribute</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix property/atom q when atom_style already has charge attribute</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix property/atom vector name already exists</em></dt>
-<dd>The name for an integer or floating-point vector must be unique.</dd>
-<dt><em>Fix qeq has negative upper Taper radius cutoff</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix qeq/comb group has no atoms</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix qeq/comb requires atom attribute q</em></dt>
-<dd>An atom style with charge must be used to perform charge equilibration.</dd>
-<dt><em>Fix qeq/dynamic group has no atoms</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix qeq/dynamic requires atom attribute q</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix qeq/point group has no atoms</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix qeq/point has insufficient QEq matrix size</em></dt>
-<dd>Occurs when number of neighbor atoms for an atom increased too much
+<A HREF = "http://lammps.sandia.gov/authors.html">developers</A>. 
+
+<DT><I>Fix peri neigh does not exist</I> 
+
+<DD>Somehow a fix that the pair style defines has been deleted. 
+
+<DT><I>Fix pour and fix rigid/small not using same molecule template ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix pour and fix shake not using same molecule template ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix pour insertion count per timestep is 0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix pour molecule must have atom types</I> 
+
+<DD>The defined molecule does not specify atom types. 
+
+<DT><I>Fix pour molecule must have coordinates</I> 
+
+<DD>The defined molecule does not specify coordinates. 
+
+<DT><I>Fix pour molecule template ID must be same as atom style template ID</I> 
+
+<DD>When using atom_style template, you cannot pour molecules that are
+not in that template. 
+
+<DT><I>Fix pour polydisperse fractions do not sum to 1.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix pour region ID does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix pour region cannot be dynamic</I> 
+
+<DD>Only static regions can be used with fix pour. 
+
+<DT><I>Fix pour region does not support a bounding box</I> 
+
+<DD>Not all regions represent bounded volumes.  You cannot use
+such a region with the fix pour command. 
+
+<DT><I>Fix pour requires atom attributes radius, rmass</I> 
+
+<DD>The atom style defined does not have these attributes. 
+
+<DT><I>Fix pour rigid fix does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix pour shake fix does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix press/berendsen damping parameters must be > 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix property/atom cannot specify mol twice</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix property/atom cannot specify q twice</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix property/atom mol when atom_style already has molecule attribute</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix property/atom q when atom_style already has charge attribute</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix property/atom vector name already exists</I> 
+
+<DD>The name for an integer or floating-point vector must be unique. 
+
+<DT><I>Fix qeq has negative upper Taper radius cutoff</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix qeq/comb group has no atoms</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix qeq/comb requires atom attribute q</I> 
+
+<DD>An atom style with charge must be used to perform charge equilibration. 
+
+<DT><I>Fix qeq/dynamic group has no atoms</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix qeq/dynamic requires atom attribute q</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix qeq/point group has no atoms</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix qeq/point has insufficient QEq matrix size</I> 
+
+<DD>Occurs when number of neighbor atoms for an atom increased too much
 during a run.  Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and
-recompile.</dd>
-<dt><em>Fix qeq/point requires atom attribute q</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix qeq/shielded group has no atoms</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix qeq/shielded has insufficient QEq matrix size</em></dt>
-<dd>Occurs when number of neighbor atoms for an atom increased too much
+recompile. 
+
+<DT><I>Fix qeq/point requires atom attribute q</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix qeq/shielded group has no atoms</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix qeq/shielded has insufficient QEq matrix size</I> 
+
+<DD>Occurs when number of neighbor atoms for an atom increased too much
 during a run.  Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and
-recompile.</dd>
-<dt><em>Fix qeq/shielded requires atom attribute q</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix qeq/slater could not extract params from pair coul/streitz</em></dt>
-<dd>This should not happen unless pair coul/streitz has been altered.</dd>
-<dt><em>Fix qeq/slater group has no atoms</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix qeq/slater has insufficient QEq matrix size</em></dt>
-<dd>Occurs when number of neighbor atoms for an atom increased too much
+recompile. 
+
+<DT><I>Fix qeq/shielded requires atom attribute q</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix qeq/slater could not extract params from pair coul/streitz</I> 
+
+<DD>This should not happen unless pair coul/streitz has been altered. 
+
+<DT><I>Fix qeq/slater group has no atoms</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix qeq/slater has insufficient QEq matrix size</I> 
+
+<DD>Occurs when number of neighbor atoms for an atom increased too much
 during a run.  Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and
-recompile.</dd>
-<dt><em>Fix qeq/slater requires atom attribute q</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix reax/bonds numbonds &gt; nsbmax_most</em></dt>
-<dd>The limit of the number of bonds expected by the ReaxFF force field
-was exceeded.</dd>
-<dt><em>Fix recenter group has no atoms</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix restrain requires an atom map, see atom_modify</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix rigid atom has non-zero image flag in a non-periodic dimension</em></dt>
-<dd>Image flags for non-periodic dimensions should not be set.</dd>
-<dt><em>Fix rigid file has no lines</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix rigid langevin period must be &gt; 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix rigid molecule requires atom attribute molecule</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix rigid npt/nph dilate group ID does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix rigid npt/nph does not yet allow triclinic box</em></dt>
-<dd>This is a current restriction in LAMMPS.</dd>
-<dt><em>Fix rigid npt/nph period must be &gt; 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix rigid npt/small t_chain should not be less than 1</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix rigid npt/small t_order must be 3 or 5</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix rigid nvt/npt/nph damping parameters must be &gt; 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix rigid nvt/small t_chain should not be less than 1</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix rigid nvt/small t_iter should not be less than 1</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix rigid nvt/small t_order must be 3 or 5</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix rigid xy torque cannot be on for 2d simulation</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix rigid z force cannot be on for 2d simulation</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix rigid/npt period must be &gt; 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix rigid/npt temperature order must be 3 or 5</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix rigid/npt/small period must be &gt; 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix rigid/nvt period must be &gt; 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix rigid/nvt temperature order must be 3 or 5</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix rigid/nvt/small period must be &gt; 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix rigid/small atom has non-zero image flag in a non-periodic dimension</em></dt>
-<dd>Image flags for non-periodic dimensions should not be set.</dd>
-<dt><em>Fix rigid/small langevin period must be &gt; 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix rigid/small molecule must have atom types</em></dt>
-<dd>The defined molecule does not specify atom types.</dd>
-<dt><em>Fix rigid/small molecule must have coordinates</em></dt>
-<dd>The defined molecule does not specify coordinates.</dd>
-<dt><em>Fix rigid/small npt/nph period must be &gt; 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix rigid/small nvt/npt/nph damping parameters must be &gt; 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix rigid/small nvt/npt/nph dilate group ID does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix rigid/small requires an atom map, see atom_modify</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix rigid/small requires atom attribute molecule</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix rigid: Bad principal moments</em></dt>
-<dd>The principal moments of inertia computed for a rigid body
-are not within the required tolerances.</dd>
-<dt><em>Fix shake cannot be used with minimization</em></dt>
-<dd>Cannot use fix shake while doing an energy minimization since
-it turns off bonds that should contribute to the energy.</dd>
-<dt><em>Fix shake molecule template must have shake info</em></dt>
-<dd>The defined molecule does not specify SHAKE information.</dd>
-<dt><em>Fix spring couple group ID does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix srd can only currently be used with comm_style brick</em></dt>
-<dd>This is a current restriction in LAMMPS.</dd>
-<dt><em>Fix srd lamda must be &gt;= 0.6 of SRD grid size</em></dt>
-<dd>This is a requirement for accuracy reasons.</dd>
-<dt><em>Fix srd no-slip requires atom attribute torque</em></dt>
-<dd>This is because the SRD collisions will impart torque to the solute
-particles.</dd>
-<dt><em>Fix srd requires SRD particles all have same mass</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix srd requires ghost atoms store velocity</em></dt>
-<dd>Use the comm_modify vel yes command to enable this.</dd>
-<dt><em>Fix srd requires newton pair on</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix store/state compute array is accessed out-of-range</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix store/state compute does not calculate a per-atom array</em></dt>
-<dd>The compute calculates a per-atom vector.</dd>
-<dt><em>Fix store/state compute does not calculate a per-atom vector</em></dt>
-<dd>The compute calculates a per-atom vector.</dd>
-<dt><em>Fix store/state compute does not calculate per-atom values</em></dt>
-<dd>Computes that calculate global or local quantities cannot be used
-with fix store/state.</dd>
-<dt><em>Fix store/state fix array is accessed out-of-range</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix store/state fix does not calculate a per-atom array</em></dt>
-<dd>The fix calculates a per-atom vector.</dd>
-<dt><em>Fix store/state fix does not calculate a per-atom vector</em></dt>
-<dd>The fix calculates a per-atom array.</dd>
-<dt><em>Fix store/state fix does not calculate per-atom values</em></dt>
-<dd>Fixes that calculate global or local quantities cannot be used with
-fix store/state.</dd>
-<dt><em>Fix store/state for atom property that isn&#8217;t allocated</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix store/state variable is not atom-style variable</em></dt>
-<dd>Only atom-style variables calculate per-atom quantities.</dd>
-<dt><em>Fix temp/berendsen period must be &gt; 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix temp/berendsen variable returned negative temperature</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix temp/csvr is not compatible with fix shake</em></dt>
-<dd>These two commands cannot currently be used toghether.</dd>
-<dt><em>Fix temp/csvr variable returned negative temperature</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix temp/rescale variable returned negative temperature</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix tfmc displacement length must be &gt; 0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix tfmc is not compatible with fix shake</em></dt>
-<dd>These two commands cannot currently be used together.</dd>
-<dt><em>Fix tfmc temperature must be &gt; 0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix thermal/conductivity swap value must be positive</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix tmd must come after integration fixes</em></dt>
-<dd>Any fix tmd command must appear in the input script after all time
+recompile. 
+
+<DT><I>Fix qeq/slater requires atom attribute q</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix reax/bonds numbonds > nsbmax_most</I> 
+
+<DD>The limit of the number of bonds expected by the ReaxFF force field
+was exceeded. 
+
+<DT><I>Fix recenter group has no atoms</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix restrain requires an atom map, see atom_modify</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid atom has non-zero image flag in a non-periodic dimension</I> 
+
+<DD>Image flags for non-periodic dimensions should not be set. 
+
+<DT><I>Fix rigid file has no lines</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid langevin period must be > 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid molecule requires atom attribute molecule</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid npt/nph dilate group ID does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid npt/nph does not yet allow triclinic box</I> 
+
+<DD>This is a current restriction in LAMMPS. 
+
+<DT><I>Fix rigid npt/nph period must be > 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid npt/small t_chain should not be less than 1</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid npt/small t_order must be 3 or 5</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid nvt/npt/nph damping parameters must be > 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid nvt/small t_chain should not be less than 1</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid nvt/small t_iter should not be less than 1</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid nvt/small t_order must be 3 or 5</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid xy torque cannot be on for 2d simulation</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid z force cannot be on for 2d simulation</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid/npt period must be > 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid/npt temperature order must be 3 or 5</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid/npt/small period must be > 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid/nvt period must be > 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid/nvt temperature order must be 3 or 5</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid/nvt/small period must be > 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid/small atom has non-zero image flag in a non-periodic dimension</I> 
+
+<DD>Image flags for non-periodic dimensions should not be set. 
+
+<DT><I>Fix rigid/small langevin period must be > 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid/small molecule must have atom types</I> 
+
+<DD>The defined molecule does not specify atom types. 
+
+<DT><I>Fix rigid/small molecule must have coordinates</I> 
+
+<DD>The defined molecule does not specify coordinates. 
+
+<DT><I>Fix rigid/small npt/nph period must be > 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid/small nvt/npt/nph damping parameters must be > 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid/small nvt/npt/nph dilate group ID does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid/small requires an atom map, see atom_modify</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid/small requires atom attribute molecule</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rigid: Bad principal moments</I> 
+
+<DD>The principal moments of inertia computed for a rigid body
+are not within the required tolerances. 
+
+<DT><I>Fix shake cannot be used with minimization</I> 
+
+<DD>Cannot use fix shake while doing an energy minimization since
+it turns off bonds that should contribute to the energy. 
+
+<DT><I>Fix shake molecule template must have shake info</I> 
+
+<DD>The defined molecule does not specify SHAKE information. 
+
+<DT><I>Fix spring couple group ID does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix srd can only currently be used with comm_style brick</I> 
+
+<DD>This is a current restriction in LAMMPS. 
+
+<DT><I>Fix srd lamda must be >= 0.6 of SRD grid size</I> 
+
+<DD>This is a requirement for accuracy reasons. 
+
+<DT><I>Fix srd no-slip requires atom attribute torque</I> 
+
+<DD>This is because the SRD collisions will impart torque to the solute
+particles. 
+
+<DT><I>Fix srd requires SRD particles all have same mass</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix srd requires ghost atoms store velocity</I> 
+
+<DD>Use the comm_modify vel yes command to enable this. 
+
+<DT><I>Fix srd requires newton pair on</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix store/state compute array is accessed out-of-range</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix store/state compute does not calculate a per-atom array</I> 
+
+<DD>The compute calculates a per-atom vector. 
+
+<DT><I>Fix store/state compute does not calculate a per-atom vector</I> 
+
+<DD>The compute calculates a per-atom vector. 
+
+<DT><I>Fix store/state compute does not calculate per-atom values</I> 
+
+<DD>Computes that calculate global or local quantities cannot be used
+with fix store/state. 
+
+<DT><I>Fix store/state fix array is accessed out-of-range</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix store/state fix does not calculate a per-atom array</I> 
+
+<DD>The fix calculates a per-atom vector. 
+
+<DT><I>Fix store/state fix does not calculate a per-atom vector</I> 
+
+<DD>The fix calculates a per-atom array. 
+
+<DT><I>Fix store/state fix does not calculate per-atom values</I> 
+
+<DD>Fixes that calculate global or local quantities cannot be used with
+fix store/state. 
+
+<DT><I>Fix store/state for atom property that isn't allocated</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix store/state variable is not atom-style variable</I> 
+
+<DD>Only atom-style variables calculate per-atom quantities. 
+
+<DT><I>Fix temp/berendsen period must be > 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix temp/berendsen variable returned negative temperature</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix temp/csvr is not compatible with fix shake</I> 
+
+<DD>These two commands cannot currently be used toghether. 
+
+<DT><I>Fix temp/csvr variable returned negative temperature</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix temp/rescale variable returned negative temperature</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix tfmc displacement length must be > 0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix tfmc is not compatible with fix shake</I> 
+
+<DD>These two commands cannot currently be used together. 
+
+<DT><I>Fix tfmc temperature must be > 0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix thermal/conductivity swap value must be positive</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix tmd must come after integration fixes</I> 
+
+<DD>Any fix tmd command must appear in the input script after all time
 integration fixes (nve, nvt, npt).  See the fix tmd documentation for
-details.</dd>
-<dt><em>Fix ttm electron temperatures must be &gt; 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ttm electronic_density must be &gt; 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ttm electronic_specific_heat must be &gt; 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ttm electronic_thermal_conductivity must be &gt;= 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ttm gamma_p must be &gt; 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ttm gamma_s must be &gt;= 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ttm number of nodes must be &gt; 0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix ttm v_0 must be &gt;= 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix used in compute chunk/atom not computed at compatible time</em></dt>
-<dd>The chunk/atom compute cannot query the output of the fix on a timestep
-it is needed.</dd>
-<dt><em>Fix used in compute reduce not computed at compatible time</em></dt>
-<dd>Fixes generate their values on specific timesteps.  Compute reduce is
-requesting a value on a non-allowed timestep.</dd>
-<dt><em>Fix used in compute slice not computed at compatible time</em></dt>
-<dd>Fixes generate their values on specific timesteps.  Compute slice is
-requesting a value on a non-allowed timestep.</dd>
-<dt><em>Fix vector cannot set output array intensive/extensive from these inputs</em></dt>
-<dd>The inputs to the command have conflicting intensive/extensive attributes.
-You need to use more than one fix vector command.</dd>
-<dt><em>Fix vector compute does not calculate a scalar</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix vector compute does not calculate a vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix vector compute vector is accessed out-of-range</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix vector fix does not calculate a scalar</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix vector fix does not calculate a vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix vector fix vector is accessed out-of-range</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix vector variable is not equal-style variable</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix viscosity swap value must be positive</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix viscosity vtarget value must be positive</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix wall cutoff &lt;= 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix wall/colloid requires atom style sphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix wall/colloid requires extended particles</em></dt>
-<dd>One of the particles has radius 0.0.</dd>
-<dt><em>Fix wall/gran is incompatible with Pair style</em></dt>
-<dd>Must use a granular pair style to define the parameters needed for
-this fix.</dd>
-<dt><em>Fix wall/gran requires atom style sphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix wall/piston command only available at zlo</em></dt>
-<dd>The face keyword must be zlo.</dd>
-<dt><em>Fix wall/region colloid requires atom style sphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix wall/region colloid requires extended particles</em></dt>
-<dd>One of the particles has radius 0.0.</dd>
-<dt><em>Fix wall/region cutoff &lt;= 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix_modify pressure ID does not compute pressure</em></dt>
-<dd>The compute ID assigned to the fix must compute pressure.</dd>
-<dt><em>Fix_modify temperature ID does not compute temperature</em></dt>
-<dd>The compute ID assigned to the fix must compute temperature.</dd>
-<dt><em>For triclinic deformation, specified target stress must be hydrostatic</em></dt>
-<dd>Triclinic pressure control is allowed using the tri keyword, but
-non-hydrostatic pressure control can not be used in this case.</dd>
-<dt><em>Found no restart file matching pattern</em></dt>
-<dd>When using a &#8220;*&#8221; in the restart file name, no matching file was found.</dd>
-<dt><em>GPU library not compiled for this accelerator</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>GPU package does not (yet) work with atom_style template</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>GPU particle split must be set to 1 for this pair style.</em></dt>
-<dd>For this pair style, you cannot run part of the force calculation on
-the host.  See the package command.</dd>
-<dt><em>GPU split param must be positive for hybrid pair styles</em></dt>
-<dd>See the package gpu command.</dd>
-<dt><em>Ghost velocity forward comm not yet implemented with Kokkos</em></dt>
-<dd>This is a current restriction.</dd>
-<dt><em>Gmask function in equal-style variable formula</em></dt>
-<dd>Gmask is per-atom operation.</dd>
-<dt><em>Gravity changed since fix pour was created</em></dt>
-<dd>The gravity vector defined by fix gravity must be static.</dd>
-<dt><em>Gravity must point in -y to use with fix pour in 2d</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Gravity must point in -z to use with fix pour in 3d</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Grmask function in equal-style variable formula</em></dt>
-<dd>Grmask is per-atom operation.</dd>
-<dt><em>Group ID does not exist</em></dt>
-<dd>A group ID used in the group command does not exist.</dd>
-<dt><em>Group ID in variable formula does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Group all cannot be made dynamic</em></dt>
-<dd>This operation is not allowed.</dd>
-<dt><em>Group command before simulation box is defined</em></dt>
-<dd>The group command cannot be used before a read_data, read_restart, or
-create_box command.</dd>
-<dt><em>Group dynamic cannot reference itself</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Group dynamic parent group cannot be dynamic</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Group dynamic parent group does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Group region ID does not exist</em></dt>
-<dd>A region ID used in the group command does not exist.</dd>
-<dt><em>If read_dump purges it cannot replace or trim</em></dt>
-<dd>These operations are not compatible.  See the read_dump doc
-page for details.</dd>
-<dt><em>Illegal ... command</em></dt>
-<dd>Self-explanatory.  Check the input script syntax and compare to the
+details. 
+
+<DT><I>Fix ttm electron temperatures must be > 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ttm electronic_density must be > 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ttm electronic_specific_heat must be > 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ttm electronic_thermal_conductivity must be >= 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ttm gamma_p must be > 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ttm gamma_s must be >= 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ttm number of nodes must be > 0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix ttm v_0 must be >= 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix used in compute chunk/atom not computed at compatible time</I> 
+
+<DD>The chunk/atom compute cannot query the output of the fix on a timestep
+it is needed. 
+
+<DT><I>Fix used in compute reduce not computed at compatible time</I> 
+
+<DD>Fixes generate their values on specific timesteps.  Compute reduce is
+requesting a value on a non-allowed timestep. 
+
+<DT><I>Fix used in compute slice not computed at compatible time</I> 
+
+<DD>Fixes generate their values on specific timesteps.  Compute slice is
+requesting a value on a non-allowed timestep. 
+
+<DT><I>Fix vector cannot set output array intensive/extensive from these inputs</I> 
+
+<DD>The inputs to the command have conflicting intensive/extensive attributes.
+You need to use more than one fix vector command. 
+
+<DT><I>Fix vector compute does not calculate a scalar</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix vector compute does not calculate a vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix vector compute vector is accessed out-of-range</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix vector fix does not calculate a scalar</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix vector fix does not calculate a vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix vector fix vector is accessed out-of-range</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix vector variable is not equal-style variable</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix viscosity swap value must be positive</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix viscosity vtarget value must be positive</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix wall cutoff <= 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix wall/colloid requires atom style sphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix wall/colloid requires extended particles</I> 
+
+<DD>One of the particles has radius 0.0. 
+
+<DT><I>Fix wall/gran is incompatible with Pair style</I> 
+
+<DD>Must use a granular pair style to define the parameters needed for
+this fix. 
+
+<DT><I>Fix wall/gran requires atom style sphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix wall/piston command only available at zlo</I> 
+
+<DD>The face keyword must be zlo. 
+
+<DT><I>Fix wall/region colloid requires atom style sphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix wall/region colloid requires extended particles</I> 
+
+<DD>One of the particles has radius 0.0. 
+
+<DT><I>Fix wall/region cutoff <= 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix_modify pressure ID does not compute pressure</I> 
+
+<DD>The compute ID assigned to the fix must compute pressure. 
+
+<DT><I>Fix_modify temperature ID does not compute temperature</I> 
+
+<DD>The compute ID assigned to the fix must compute temperature. 
+
+<DT><I>For triclinic deformation, specified target stress must be hydrostatic</I> 
+
+<DD>Triclinic pressure control is allowed using the tri keyword, but
+non-hydrostatic pressure control can not be used in this case. 
+
+<DT><I>Found no restart file matching pattern</I> 
+
+<DD>When using a "*" in the restart file name, no matching file was found. 
+
+<DT><I>GPU library not compiled for this accelerator</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>GPU package does not (yet) work with atom_style template</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>GPU particle split must be set to 1 for this pair style.</I> 
+
+<DD>For this pair style, you cannot run part of the force calculation on
+the host.  See the package command. 
+
+<DT><I>GPU split param must be positive for hybrid pair styles</I> 
+
+<DD>See the package gpu command. 
+
+<DT><I>Ghost velocity forward comm not yet implemented with Kokkos</I> 
+
+<DD>This is a current restriction. 
+
+<DT><I>Gmask function in equal-style variable formula</I> 
+
+<DD>Gmask is per-atom operation. 
+
+<DT><I>Gravity changed since fix pour was created</I> 
+
+<DD>The gravity vector defined by fix gravity must be static. 
+
+<DT><I>Gravity must point in -y to use with fix pour in 2d</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Gravity must point in -z to use with fix pour in 3d</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Grmask function in equal-style variable formula</I> 
+
+<DD>Grmask is per-atom operation. 
+
+<DT><I>Group ID does not exist</I> 
+
+<DD>A group ID used in the group command does not exist. 
+
+<DT><I>Group ID in variable formula does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Group all cannot be made dynamic</I> 
+
+<DD>This operation is not allowed. 
+
+<DT><I>Group command before simulation box is defined</I> 
+
+<DD>The group command cannot be used before a read_data, read_restart, or
+create_box command. 
+
+<DT><I>Group dynamic cannot reference itself</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Group dynamic parent group cannot be dynamic</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Group dynamic parent group does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Group region ID does not exist</I> 
+
+<DD>A region ID used in the group command does not exist. 
+
+<DT><I>If read_dump purges it cannot replace or trim</I> 
+
+<DD>These operations are not compatible.  See the read_dump doc
+page for details. 
+
+<DT><I>Illegal ... command</I> 
+
+<DD>Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.</dd>
-<dt><em>Illegal COMB parameter</em></dt>
-<dd>One or more of the coefficients defined in the potential file is
-invalid.</dd>
-<dt><em>Illegal COMB3 parameter</em></dt>
-<dd>One or more of the coefficients defined in the potential file is
-invalid.</dd>
-<dt><em>Illegal Stillinger-Weber parameter</em></dt>
-<dd>One or more of the coefficients defined in the potential file is
-invalid.</dd>
-<dt><em>Illegal Tersoff parameter</em></dt>
-<dd>One or more of the coefficients defined in the potential file is
-invalid.</dd>
-<dt><em>Illegal compute voronoi/atom command (occupation and (surface or edges))</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Illegal coul/streitz parameter</em></dt>
-<dd>One or more of the coefficients defined in the potential file is
-invalid.</dd>
-<dt><em>Illegal dump_modify sfactor value (must be &gt; 0.0)</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Illegal dump_modify tfactor value (must be &gt; 0.0)</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Illegal fix gcmc gas mass &lt;= 0</em></dt>
-<dd>The computed mass of the designated gas molecule or atom type was less
-than or equal to zero.</dd>
-<dt><em>Illegal fix tfmc random seed</em></dt>
-<dd>Seeds can only be nonzero positive integers.</dd>
-<dt><em>Illegal fix wall/piston velocity</em></dt>
-<dd>The piston velocity must be positive.</dd>
-<dt><em>Illegal integrate style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Illegal nb3b/harmonic parameter</em></dt>
-<dd>One or more of the coefficients defined in the potential file is
-invalid.</dd>
-<dt><em>Illegal number of angle table entries</em></dt>
-<dd>There must be at least 2 table entries.</dd>
-<dt><em>Illegal number of bond table entries</em></dt>
-<dd>There must be at least 2 table entries.</dd>
-<dt><em>Illegal number of pair table entries</em></dt>
-<dd>There must be at least 2 table entries.</dd>
-<dt><em>Illegal simulation box</em></dt>
-<dd>The lower bound of the simulation box is greater than the upper bound.</dd>
-<dt><em>Imageint setting in lmptype.h is invalid</em></dt>
-<dd>Imageint must be as large or larger than smallint.</dd>
-<dt><em>Imageint setting in lmptype.h is not compatible</em></dt>
-<dd>Format of imageint stored in restart file is not consistent with
-LAMMPS version you are running.  See the settings in src/lmptype.h</dd>
-<dt><em>Improper atom missing in delete_bonds</em></dt>
-<dd>The delete_bonds command cannot find one or more atoms in a particular
+command-line option when running LAMMPS to see the offending line. 
+
+<DT><I>Illegal COMB parameter</I> 
+
+<DD>One or more of the coefficients defined in the potential file is
+invalid. 
+
+<DT><I>Illegal COMB3 parameter</I> 
+
+<DD>One or more of the coefficients defined in the potential file is
+invalid. 
+
+<DT><I>Illegal Stillinger-Weber parameter</I> 
+
+<DD>One or more of the coefficients defined in the potential file is
+invalid. 
+
+<DT><I>Illegal Tersoff parameter</I> 
+
+<DD>One or more of the coefficients defined in the potential file is
+invalid. 
+
+<DT><I>Illegal compute voronoi/atom command (occupation and (surface or edges))</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Illegal coul/streitz parameter</I> 
+
+<DD>One or more of the coefficients defined in the potential file is
+invalid. 
+
+<DT><I>Illegal dump_modify sfactor value (must be > 0.0)</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Illegal dump_modify tfactor value (must be > 0.0)</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Illegal fix gcmc gas mass <= 0</I> 
+
+<DD>The computed mass of the designated gas molecule or atom type was less 
+than or equal to zero. 
+
+<DT><I>Illegal fix tfmc random seed</I> 
+
+<DD>Seeds can only be nonzero positive integers. 
+
+<DT><I>Illegal fix wall/piston velocity</I> 
+
+<DD>The piston velocity must be positive. 
+
+<DT><I>Illegal integrate style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Illegal nb3b/harmonic parameter</I> 
+
+<DD>One or more of the coefficients defined in the potential file is
+invalid. 
+
+<DT><I>Illegal number of angle table entries</I> 
+
+<DD>There must be at least 2 table entries. 
+
+<DT><I>Illegal number of bond table entries</I> 
+
+<DD>There must be at least 2 table entries. 
+
+<DT><I>Illegal number of pair table entries</I> 
+
+<DD>There must be at least 2 table entries. 
+
+<DT><I>Illegal simulation box</I> 
+
+<DD>The lower bound of the simulation box is greater than the upper bound. 
+
+<DT><I>Imageint setting in lmptype.h is invalid</I> 
+
+<DD>Imageint must be as large or larger than smallint. 
+
+<DT><I>Imageint setting in lmptype.h is not compatible</I> 
+
+<DD>Format of imageint stored in restart file is not consistent with
+LAMMPS version you are running.  See the settings in src/lmptype.h 
+
+<DT><I>Improper atom missing in delete_bonds</I> 
+
+<DD>The delete_bonds command cannot find one or more atoms in a particular
 improper on a particular processor.  The pairwise cutoff is too short
-or the atoms are too far apart to make a valid improper.</dd>
-<dt><em>Improper atom missing in set command</em></dt>
-<dd>The set command cannot find one or more atoms in a particular improper
+or the atoms are too far apart to make a valid improper. 
+
+<DT><I>Improper atom missing in set command</I> 
+
+<DD>The set command cannot find one or more atoms in a particular improper
 on a particular processor.  The pairwise cutoff is too short or the
-atoms are too far apart to make a valid improper.</dd>
-<dt><em>Improper atoms %d %d %d %d missing on proc %d at step %ld</em></dt>
-<dd>One or more of 4 atoms needed to compute a particular improper are
+atoms are too far apart to make a valid improper. 
+
+<DT><I>Improper atoms %d %d %d %d missing on proc %d at step %ld</I> 
+
+<DD>One or more of 4 atoms needed to compute a particular improper are
 missing on this processor.  Typically this is because the pairwise
 cutoff is set too short or the improper has blown apart and an atom is
-too far away.</dd>
-<dt><em>Improper atoms missing on proc %d at step %ld</em></dt>
-<dd>One or more of 4 atoms needed to compute a particular improper are
+too far away. 
+
+<DT><I>Improper atoms missing on proc %d at step %ld</I> 
+
+<DD>One or more of 4 atoms needed to compute a particular improper are
 missing on this processor.  Typically this is because the pairwise
 cutoff is set too short or the improper has blown apart and an atom is
-too far away.</dd>
-<dt><em>Improper coeff for hybrid has invalid style</em></dt>
-<dd>Improper style hybrid uses another improper style as one of its
+too far away. 
+
+<DT><I>Improper coeff for hybrid has invalid style</I> 
+
+<DD>Improper style hybrid uses another improper style as one of its
 coefficients.  The improper style used in the improper_coeff command
-or read from a restart file is not recognized.</dd>
-<dt><em>Improper coeffs are not set</em></dt>
-<dd>No improper coefficients have been assigned in the data file or via
-the improper_coeff command.</dd>
-<dt><em>Improper style hybrid cannot have hybrid as an argument</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Improper style hybrid cannot have none as an argument</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Improper style hybrid cannot use same improper style twice</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Improper_coeff command before improper_style is defined</em></dt>
-<dd>Coefficients cannot be set in the data file or via the improper_coeff
-command until an improper_style has been assigned.</dd>
-<dt><em>Improper_coeff command before simulation box is defined</em></dt>
-<dd>The improper_coeff command cannot be used before a read_data,
-read_restart, or create_box command.</dd>
-<dt><em>Improper_coeff command when no impropers allowed</em></dt>
-<dd>The chosen atom style does not allow for impropers to be defined.</dd>
-<dt><em>Improper_style command when no impropers allowed</em></dt>
-<dd>The chosen atom style does not allow for impropers to be defined.</dd>
-<dt><em>Impropers assigned incorrectly</em></dt>
-<dd>Impropers read in from the data file were not assigned correctly to
+or read from a restart file is not recognized. 
+
+<DT><I>Improper coeffs are not set</I> 
+
+<DD>No improper coefficients have been assigned in the data file or via
+the improper_coeff command. 
+
+<DT><I>Improper style hybrid cannot have hybrid as an argument</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Improper style hybrid cannot have none as an argument</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Improper style hybrid cannot use same improper style twice</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Improper_coeff command before improper_style is defined</I> 
+
+<DD>Coefficients cannot be set in the data file or via the improper_coeff
+command until an improper_style has been assigned. 
+
+<DT><I>Improper_coeff command before simulation box is defined</I> 
+
+<DD>The improper_coeff command cannot be used before a read_data,
+read_restart, or create_box command. 
+
+<DT><I>Improper_coeff command when no impropers allowed</I> 
+
+<DD>The chosen atom style does not allow for impropers to be defined. 
+
+<DT><I>Improper_style command when no impropers allowed</I> 
+
+<DD>The chosen atom style does not allow for impropers to be defined. 
+
+<DT><I>Impropers assigned incorrectly</I> 
+
+<DD>Impropers read in from the data file were not assigned correctly to
 atoms.  This means there is something invalid about the topology
-definitions.</dd>
-<dt><em>Impropers defined but no improper types</em></dt>
-<dd>The data file header lists improper but no improper types.</dd>
-<dt><em>Incomplete use of variables in create_atoms command</em></dt>
-<dd>The var and set options must be used together.</dd>
-<dt><em>Inconsistent iparam/jparam values in fix bond/create command</em></dt>
-<dd>If itype and jtype are the same, then their maxbond and newtype
-settings must also be the same.</dd>
-<dt><em>Inconsistent line segment in data file</em></dt>
-<dd>The end points of the line segment are not equal distances from the
-center point which is the atom coordinate.</dd>
-<dt><em>Inconsistent triangle in data file</em></dt>
-<dd>The centroid of the triangle as defined by the corner points is not
-the atom coordinate.</dd>
-<dt><em>Inconsistent use of finite-size particles by molecule template molecules</em></dt>
-<dd>Not all of the molecules define a radius for their constituent
-particles.</dd>
-<dt><em>Incorrect # of floating-point values in Bodies section of data file</em></dt>
-<dd>See doc page for body style.</dd>
-<dt><em>Incorrect # of integer values in Bodies section of data file</em></dt>
-<dd>See doc page for body style.</dd>
-<dt><em>Incorrect %s format in data file</em></dt>
-<dd>A section of the data file being read by fix property/atom does
-not have the correct number of values per line.</dd>
-<dt><em>Incorrect SNAP parameter file</em></dt>
-<dd>The file cannot be parsed correctly, check its internal syntax.</dd>
-<dt><em>Incorrect args for angle coefficients</em></dt>
-<dd>Self-explanatory.  Check the input script or data file.</dd>
-<dt><em>Incorrect args for bond coefficients</em></dt>
-<dd>Self-explanatory.  Check the input script or data file.</dd>
-<dt><em>Incorrect args for dihedral coefficients</em></dt>
-<dd>Self-explanatory.  Check the input script or data file.</dd>
-<dt><em>Incorrect args for improper coefficients</em></dt>
-<dd>Self-explanatory.  Check the input script or data file.</dd>
-<dt><em>Incorrect args for pair coefficients</em></dt>
-<dd>Self-explanatory.  Check the input script or data file.</dd>
-<dt><em>Incorrect args in pair_style command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Incorrect atom format in data file</em></dt>
-<dd>Number of values per atom line in the data file is not consistent with
-the atom style.</dd>
-<dt><em>Incorrect atom format in neb file</em></dt>
-<dd>The number of fields per line is not what expected.</dd>
-<dt><em>Incorrect bonus data format in data file</em></dt>
-<dd>See the read_data doc page for a description of how various kinds of
-bonus data must be formatted for certain atom styles.</dd>
-<dt><em>Incorrect boundaries with slab Ewald</em></dt>
-<dd>Must have periodic x,y dimensions and non-periodic z dimension to use
-2d slab option with Ewald.</dd>
-<dt><em>Incorrect boundaries with slab EwaldDisp</em></dt>
-<dd>Must have periodic x,y dimensions and non-periodic z dimension to use
-2d slab option with Ewald.</dd>
-<dt><em>Incorrect boundaries with slab PPPM</em></dt>
-<dd>Must have periodic x,y dimensions and non-periodic z dimension to use
-2d slab option with PPPM.</dd>
-<dt><em>Incorrect boundaries with slab PPPMDisp</em></dt>
-<dd>Must have periodic x,y dimensions and non-periodic z dimension to use
-2d slab option with pppm/disp.</dd>
-<dt><em>Incorrect element names in ADP potential file</em></dt>
-<dd>The element names in the ADP file do not match those requested.</dd>
-<dt><em>Incorrect element names in EAM potential file</em></dt>
-<dd>The element names in the EAM file do not match those requested.</dd>
-<dt><em>Incorrect format in COMB potential file</em></dt>
-<dd>Incorrect number of words per line in the potential file.</dd>
-<dt><em>Incorrect format in COMB3 potential file</em></dt>
-<dd>Incorrect number of words per line in the potential file.</dd>
-<dt><em>Incorrect format in MEAM potential file</em></dt>
-<dd>Incorrect number of words per line in the potential file.</dd>
-<dt><em>Incorrect format in SNAP coefficient file</em></dt>
-<dd>Incorrect number of words per line in the coefficient file.</dd>
-<dt><em>Incorrect format in SNAP parameter file</em></dt>
-<dd>Incorrect number of words per line in the parameter file.</dd>
-<dt><em>Incorrect format in Stillinger-Weber potential file</em></dt>
-<dd>Incorrect number of words per line in the potential file.</dd>
-<dt><em>Incorrect format in TMD target file</em></dt>
-<dd>Format of file read by fix tmd command is incorrect.</dd>
-<dt><em>Incorrect format in Tersoff potential file</em></dt>
-<dd>Incorrect number of words per line in the potential file.</dd>
-<dt><em>Incorrect format in coul/streitz potential file</em></dt>
-<dd>Incorrect number of words per line in the potential file.</dd>
-<dt><em>Incorrect format in nb3b/harmonic potential file</em></dt>
-<dd>Incorrect number of words per line in the potential file.</dd>
-<dt><em>Incorrect integer value in Bodies section of data file</em></dt>
-<dd>See doc page for body style.</dd>
-<dt><em>Incorrect multiplicity arg for dihedral coefficients</em></dt>
-<dd>Self-explanatory.  Check the input script or data file.</dd>
-<dt><em>Incorrect rigid body format in fix rigid file</em></dt>
-<dd>The number of fields per line is not what expected.</dd>
-<dt><em>Incorrect rigid body format in fix rigid/small file</em></dt>
-<dd>The number of fields per line is not what expected.</dd>
-<dt><em>Incorrect sign arg for dihedral coefficients</em></dt>
-<dd>Self-explanatory.  Check the input script or data file.</dd>
-<dt><em>Incorrect velocity format in data file</em></dt>
-<dd>Each atom style defines a format for the Velocity section
-of the data file.  The read-in lines do not match.</dd>
-<dt><em>Incorrect weight arg for dihedral coefficients</em></dt>
-<dd>Self-explanatory.  Check the input script or data file.</dd>
-<dt><em>Index between variable brackets must be positive</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Indexed per-atom vector in variable formula without atom map</em></dt>
-<dd>Accessing a value from an atom vector requires the ability to lookup
+definitions. 
+
+<DT><I>Impropers defined but no improper types</I> 
+
+<DD>The data file header lists improper but no improper types. 
+
+<DT><I>Incomplete use of variables in create_atoms command</I> 
+
+<DD>The var and set options must be used together. 
+
+<DT><I>Inconsistent iparam/jparam values in fix bond/create command</I> 
+
+<DD>If itype and jtype are the same, then their maxbond and newtype
+settings must also be the same. 
+
+<DT><I>Inconsistent line segment in data file</I> 
+
+<DD>The end points of the line segment are not equal distances from the
+center point which is the atom coordinate. 
+
+<DT><I>Inconsistent triangle in data file</I> 
+
+<DD>The centroid of the triangle as defined by the corner points is not
+the atom coordinate. 
+
+<DT><I>Inconsistent use of finite-size particles by molecule template molecules</I> 
+
+<DD>Not all of the molecules define a radius for their constituent
+particles. 
+
+<DT><I>Incorrect # of floating-point values in Bodies section of data file</I> 
+
+<DD>See doc page for body style. 
+
+<DT><I>Incorrect # of integer values in Bodies section of data file</I> 
+
+<DD>See doc page for body style. 
+
+<DT><I>Incorrect %s format in data file</I> 
+
+<DD>A section of the data file being read by fix property/atom does
+not have the correct number of values per line. 
+
+<DT><I>Incorrect SNAP parameter file</I> 
+
+<DD>The file cannot be parsed correctly, check its internal syntax. 
+
+<DT><I>Incorrect args for angle coefficients</I> 
+
+<DD>Self-explanatory.  Check the input script or data file. 
+
+<DT><I>Incorrect args for bond coefficients</I> 
+
+<DD>Self-explanatory.  Check the input script or data file. 
+
+<DT><I>Incorrect args for dihedral coefficients</I> 
+
+<DD>Self-explanatory.  Check the input script or data file. 
+
+<DT><I>Incorrect args for improper coefficients</I> 
+
+<DD>Self-explanatory.  Check the input script or data file. 
+
+<DT><I>Incorrect args for pair coefficients</I> 
+
+<DD>Self-explanatory.  Check the input script or data file. 
+
+<DT><I>Incorrect args in pair_style command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Incorrect atom format in data file</I> 
+
+<DD>Number of values per atom line in the data file is not consistent with
+the atom style. 
+
+<DT><I>Incorrect atom format in neb file</I> 
+
+<DD>The number of fields per line is not what expected. 
+
+<DT><I>Incorrect bonus data format in data file</I> 
+
+<DD>See the read_data doc page for a description of how various kinds of
+bonus data must be formatted for certain atom styles. 
+
+<DT><I>Incorrect boundaries with slab Ewald</I> 
+
+<DD>Must have periodic x,y dimensions and non-periodic z dimension to use
+2d slab option with Ewald. 
+
+<DT><I>Incorrect boundaries with slab EwaldDisp</I> 
+
+<DD>Must have periodic x,y dimensions and non-periodic z dimension to use
+2d slab option with Ewald. 
+
+<DT><I>Incorrect boundaries with slab PPPM</I> 
+
+<DD>Must have periodic x,y dimensions and non-periodic z dimension to use
+2d slab option with PPPM. 
+
+<DT><I>Incorrect boundaries with slab PPPMDisp</I> 
+
+<DD>Must have periodic x,y dimensions and non-periodic z dimension to use
+2d slab option with pppm/disp. 
+
+<DT><I>Incorrect element names in ADP potential file</I> 
+
+<DD>The element names in the ADP file do not match those requested. 
+
+<DT><I>Incorrect element names in EAM potential file</I> 
+
+<DD>The element names in the EAM file do not match those requested. 
+
+<DT><I>Incorrect format in COMB potential file</I> 
+
+<DD>Incorrect number of words per line in the potential file. 
+
+<DT><I>Incorrect format in COMB3 potential file</I> 
+
+<DD>Incorrect number of words per line in the potential file. 
+
+<DT><I>Incorrect format in MEAM potential file</I> 
+
+<DD>Incorrect number of words per line in the potential file. 
+
+<DT><I>Incorrect format in SNAP coefficient file</I> 
+
+<DD>Incorrect number of words per line in the coefficient file. 
+
+<DT><I>Incorrect format in SNAP parameter file</I> 
+
+<DD>Incorrect number of words per line in the parameter file. 
+
+<DT><I>Incorrect format in Stillinger-Weber potential file</I> 
+
+<DD>Incorrect number of words per line in the potential file. 
+
+<DT><I>Incorrect format in TMD target file</I> 
+
+<DD>Format of file read by fix tmd command is incorrect. 
+
+<DT><I>Incorrect format in Tersoff potential file</I> 
+
+<DD>Incorrect number of words per line in the potential file. 
+
+<DT><I>Incorrect format in coul/streitz potential file</I> 
+
+<DD>Incorrect number of words per line in the potential file. 
+
+<DT><I>Incorrect format in nb3b/harmonic potential file</I> 
+
+<DD>Incorrect number of words per line in the potential file. 
+
+<DT><I>Incorrect integer value in Bodies section of data file</I> 
+
+<DD>See doc page for body style. 
+
+<DT><I>Incorrect multiplicity arg for dihedral coefficients</I> 
+
+<DD>Self-explanatory.  Check the input script or data file. 
+
+<DT><I>Incorrect rigid body format in fix rigid file</I> 
+
+<DD>The number of fields per line is not what expected. 
+
+<DT><I>Incorrect rigid body format in fix rigid/small file</I> 
+
+<DD>The number of fields per line is not what expected. 
+
+<DT><I>Incorrect sign arg for dihedral coefficients</I> 
+
+<DD>Self-explanatory.  Check the input script or data file. 
+
+<DT><I>Incorrect velocity format in data file</I> 
+
+<DD>Each atom style defines a format for the Velocity section
+of the data file.  The read-in lines do not match. 
+
+<DT><I>Incorrect weight arg for dihedral coefficients</I> 
+
+<DD>Self-explanatory.  Check the input script or data file. 
+
+<DT><I>Index between variable brackets must be positive</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Indexed per-atom vector in variable formula without atom map</I> 
+
+<DD>Accessing a value from an atom vector requires the ability to lookup
 an atom index, which is provided by an atom map.  An atom map does not
 exist (by default) for non-molecular problems.  Using the atom_modify
-map command will force an atom map to be created.</dd>
-<dt><em>Initial temperatures not all set in fix ttm</em></dt>
-<dd>Self-explantory.</dd>
-<dt><em>Input line quote not followed by whitespace</em></dt>
-<dd>An end quote must be followed by whitespace.</dd>
-<dt><em>Insertion region extends outside simulation box</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Insufficient Jacobi rotations for POEMS body</em></dt>
-<dd>Eigensolve for rigid body was not sufficiently accurate.</dd>
-<dt><em>Insufficient Jacobi rotations for body nparticle</em></dt>
-<dd>Eigensolve for rigid body was not sufficiently accurate.</dd>
-<dt><em>Insufficient Jacobi rotations for rigid body</em></dt>
-<dd>Eigensolve for rigid body was not sufficiently accurate.</dd>
-<dt><em>Insufficient Jacobi rotations for rigid molecule</em></dt>
-<dd>Eigensolve for rigid body was not sufficiently accurate.</dd>
-<dt><em>Insufficient Jacobi rotations for triangle</em></dt>
-<dd>The calculation of the intertia tensor of the triangle failed.  This
-should not happen if it is a reasonably shaped triangle.</dd>
-<dt><em>Insufficient memory on accelerator</em></dt>
-<dd>There is insufficient memory on one of the devices specified for the gpu
-package</dd>
-<dt><em>Internal error in atom_style body</em></dt>
-<dd>This error should not occur.  Contact the developers.</dd>
-<dt><em>Invalid -reorder N value</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid Boolean syntax in if command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid Kokkos command-line args</em></dt>
-<dd>Self-explanatory.  See Section 2.7 of the manual for details.</dd>
-<dt><em>Invalid LAMMPS restart file</em></dt>
-<dd>The file does not appear to be a LAMMPS restart file since
-it doesn&#8217;t contain the correct magic string at the beginning.</dd>
-<dt><em>Invalid REAX atom type</em></dt>
-<dd>There is a mis-match between LAMMPS atom types and the elements
-listed in the ReaxFF force field file.</dd>
-<dt><em>Invalid angle table length</em></dt>
-<dd>Length must be 2 or greater.</dd>
-<dt><em>Invalid angle type in Angles section of data file</em></dt>
-<dd>Angle type must be positive integer and within range of specified angle
-types.</dd>
-<dt><em>Invalid angle type in Angles section of molecule file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid angle type index for fix shake</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid args for non-hybrid pair coefficients</em></dt>
-<dd>&#8220;NULL&#8221; is only supported in pair_coeff calls when using pair hybrid</dd>
-<dt><em>Invalid argument to factorial %d</em></dt>
-<dd>N must be &gt;= 0 and &lt;= 167, otherwise the factorial result is too
-large.</dd>
-<dt><em>Invalid atom ID in %s section of data file</em></dt>
-<dd>An atom in a section of the data file being read by fix property/atom
-has an invalid atom ID that is &lt;= 0 or &gt; the maximum existing atom ID.</dd>
-<dt><em>Invalid atom ID in Angles section of data file</em></dt>
-<dd>Atom IDs must be positive integers and within range of defined
-atoms.</dd>
-<dt><em>Invalid atom ID in Angles section of molecule file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid atom ID in Atoms section of data file</em></dt>
-<dd>Atom IDs must be positive integers.</dd>
-<dt><em>Invalid atom ID in Bodies section of data file</em></dt>
-<dd>Atom IDs must be positive integers and within range of defined
-atoms.</dd>
-<dt><em>Invalid atom ID in Bonds section of data file</em></dt>
-<dd>Atom IDs must be positive integers and within range of defined
-atoms.</dd>
-<dt><em>Invalid atom ID in Bonds section of molecule file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid atom ID in Bonus section of data file</em></dt>
-<dd>Atom IDs must be positive integers and within range of defined
-atoms.</dd>
-<dt><em>Invalid atom ID in Dihedrals section of data file</em></dt>
-<dd>Atom IDs must be positive integers and within range of defined
-atoms.</dd>
-<dt><em>Invalid atom ID in Impropers section of data file</em></dt>
-<dd>Atom IDs must be positive integers and within range of defined
-atoms.</dd>
-<dt><em>Invalid atom ID in Velocities section of data file</em></dt>
-<dd>Atom IDs must be positive integers and within range of defined
-atoms.</dd>
-<dt><em>Invalid atom ID in dihedrals section of molecule file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid atom ID in impropers section of molecule file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid atom ID in variable file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid atom IDs in neb file</em></dt>
-<dd>An ID in the file was not found in the system.</dd>
-<dt><em>Invalid atom diameter in molecule file</em></dt>
-<dd>Diameters must be &gt;= 0.0.</dd>
-<dt><em>Invalid atom mass for fix shake</em></dt>
-<dd>Mass specified in fix shake command must be &gt; 0.0.</dd>
-<dt><em>Invalid atom mass in molecule file</em></dt>
-<dd>Masses must be &gt; 0.0.</dd>
-<dt><em>Invalid atom type in Atoms section of data file</em></dt>
-<dd>Atom types must range from 1 to specified # of types.</dd>
-<dt><em>Invalid atom type in create_atoms command</em></dt>
-<dd>The create_box command specified the range of valid atom types.
-An invalid type is being requested.</dd>
-<dt><em>Invalid atom type in create_atoms mol command</em></dt>
-<dd>The atom types in the defined molecule are added to the value
+map command will force an atom map to be created. 
+
+<DT><I>Initial temperatures not all set in fix ttm</I> 
+
+<DD>Self-explantory. 
+
+<DT><I>Input line quote not followed by whitespace</I> 
+
+<DD>An end quote must be followed by whitespace. 
+
+<DT><I>Insertion region extends outside simulation box</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Insufficient Jacobi rotations for POEMS body</I> 
+
+<DD>Eigensolve for rigid body was not sufficiently accurate. 
+
+<DT><I>Insufficient Jacobi rotations for body nparticle</I> 
+
+<DD>Eigensolve for rigid body was not sufficiently accurate. 
+
+<DT><I>Insufficient Jacobi rotations for rigid body</I> 
+
+<DD>Eigensolve for rigid body was not sufficiently accurate. 
+
+<DT><I>Insufficient Jacobi rotations for rigid molecule</I> 
+
+<DD>Eigensolve for rigid body was not sufficiently accurate. 
+
+<DT><I>Insufficient Jacobi rotations for triangle</I> 
+
+<DD>The calculation of the intertia tensor of the triangle failed.  This
+should not happen if it is a reasonably shaped triangle. 
+
+<DT><I>Insufficient memory on accelerator</I> 
+
+<DD>There is insufficient memory on one of the devices specified for the gpu
+package 
+
+<DT><I>Internal error in atom_style body</I> 
+
+<DD>This error should not occur.  Contact the developers. 
+
+<DT><I>Invalid -reorder N value</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid Boolean syntax in if command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid Kokkos command-line args</I> 
+
+<DD>Self-explanatory.  See Section 2.7 of the manual for details. 
+
+<DT><I>Invalid LAMMPS restart file</I> 
+
+<DD>The file does not appear to be a LAMMPS restart file since
+it doesn't contain the correct magic string at the beginning. 
+
+<DT><I>Invalid REAX atom type</I> 
+
+<DD>There is a mis-match between LAMMPS atom types and the elements
+listed in the ReaxFF force field file. 
+
+<DT><I>Invalid angle table length</I> 
+
+<DD>Length must be 2 or greater. 
+
+<DT><I>Invalid angle type in Angles section of data file</I> 
+
+<DD>Angle type must be positive integer and within range of specified angle
+types. 
+
+<DT><I>Invalid angle type in Angles section of molecule file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid angle type index for fix shake</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid args for non-hybrid pair coefficients</I> 
+
+<DD>"NULL" is only supported in pair_coeff calls when using pair hybrid 
+
+<DT><I>Invalid argument to factorial %d</I> 
+
+<DD>N must be >= 0 and <= 167, otherwise the factorial result is too
+large. 
+
+<DT><I>Invalid atom ID in %s section of data file</I> 
+
+<DD>An atom in a section of the data file being read by fix property/atom
+has an invalid atom ID that is <= 0 or > the maximum existing atom ID. 
+
+<DT><I>Invalid atom ID in Angles section of data file</I> 
+
+<DD>Atom IDs must be positive integers and within range of defined
+atoms. 
+
+<DT><I>Invalid atom ID in Angles section of molecule file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid atom ID in Atoms section of data file</I> 
+
+<DD>Atom IDs must be positive integers. 
+
+<DT><I>Invalid atom ID in Bodies section of data file</I> 
+
+<DD>Atom IDs must be positive integers and within range of defined
+atoms. 
+
+<DT><I>Invalid atom ID in Bonds section of data file</I> 
+
+<DD>Atom IDs must be positive integers and within range of defined
+atoms. 
+
+<DT><I>Invalid atom ID in Bonds section of molecule file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid atom ID in Bonus section of data file</I> 
+
+<DD>Atom IDs must be positive integers and within range of defined
+atoms. 
+
+<DT><I>Invalid atom ID in Dihedrals section of data file</I> 
+
+<DD>Atom IDs must be positive integers and within range of defined
+atoms. 
+
+<DT><I>Invalid atom ID in Impropers section of data file</I> 
+
+<DD>Atom IDs must be positive integers and within range of defined
+atoms. 
+
+<DT><I>Invalid atom ID in Velocities section of data file</I> 
+
+<DD>Atom IDs must be positive integers and within range of defined
+atoms. 
+
+<DT><I>Invalid atom ID in dihedrals section of molecule file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid atom ID in impropers section of molecule file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid atom ID in variable file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid atom IDs in neb file</I> 
+
+<DD>An ID in the file was not found in the system. 
+
+<DT><I>Invalid atom diameter in molecule file</I> 
+
+<DD>Diameters must be >= 0.0. 
+
+<DT><I>Invalid atom mass for fix shake</I> 
+
+<DD>Mass specified in fix shake command must be > 0.0. 
+
+<DT><I>Invalid atom mass in molecule file</I> 
+
+<DD>Masses must be > 0.0. 
+
+<DT><I>Invalid atom type in Atoms section of data file</I> 
+
+<DD>Atom types must range from 1 to specified # of types. 
+
+<DT><I>Invalid atom type in create_atoms command</I> 
+
+<DD>The create_box command specified the range of valid atom types.
+An invalid type is being requested. 
+
+<DT><I>Invalid atom type in create_atoms mol command</I> 
+
+<DD>The atom types in the defined molecule are added to the value
 specified in the create_atoms command, as an offset.  The final value
 for each atom must be between 1 to N, where N is the number of atom
-types.</dd>
-<dt><em>Invalid atom type in fix atom/swap command</em></dt>
-<dd>The atom type specified in the atom/swap command does not exist.</dd>
-<dt><em>Invalid atom type in fix bond/create command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid atom type in fix deposit command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid atom type in fix deposit mol command</em></dt>
-<dd>The atom types in the defined molecule are added to the value
+types. 
+
+<DT><I>Invalid atom type in fix atom/swap command</I> 
+
+<DD>The atom type specified in the atom/swap command does not exist. 
+
+<DT><I>Invalid atom type in fix bond/create command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid atom type in fix deposit command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid atom type in fix deposit mol command</I> 
+
+<DD>The atom types in the defined molecule are added to the value
 specified in the create_atoms command, as an offset.  The final value
 for each atom must be between 1 to N, where N is the number of atom
-types.</dd>
-<dt><em>Invalid atom type in fix gcmc command</em></dt>
-<dd>The atom type specified in the gcmc command does not exist.</dd>
-<dt><em>Invalid atom type in fix gcmc mol command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid atom type in fix pour command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid atom type in fix pour mol command</em></dt>
-<dd>The atom types in the defined molecule are added to the value
+types. 
+
+<DT><I>Invalid atom type in fix gcmc command</I> 
+
+<DD>The atom type specified in the gcmc command does not exist. 
+
+<DT><I>Invalid atom type in fix gcmc mol command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid atom type in fix pour command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid atom type in fix pour mol command</I> 
+
+<DD>The atom types in the defined molecule are added to the value
 specified in the create_atoms command, as an offset.  The final value
 for each atom must be between 1 to N, where N is the number of atom
-types.</dd>
-<dt><em>Invalid atom type in molecule file</em></dt>
-<dd>Atom types must range from 1 to specified # of types.</dd>
-<dt><em>Invalid atom type in neighbor exclusion list</em></dt>
-<dd>Atom types must range from 1 to Ntypes inclusive.</dd>
-<dt><em>Invalid atom type index for fix shake</em></dt>
-<dd>Atom types must range from 1 to Ntypes inclusive.</dd>
-<dt><em>Invalid atom types in pair_write command</em></dt>
-<dd>Atom types must range from 1 to Ntypes inclusive.</dd>
-<dt><em>Invalid atom vector in variable formula</em></dt>
-<dd>The atom vector is not recognized.</dd>
-<dt><em>Invalid atom_style body command</em></dt>
-<dd>No body style argument was provided.</dd>
-<dt><em>Invalid atom_style command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid attribute in dump custom command</em></dt>
-<dd>Self-explantory.</dd>
-<dt><em>Invalid attribute in dump local command</em></dt>
-<dd>Self-explantory.</dd>
-<dt><em>Invalid attribute in dump modify command</em></dt>
-<dd>Self-explantory.</dd>
-<dt><em>Invalid basis setting in create_atoms command</em></dt>
-<dd>The basis index must be between 1 to N where N is the number of basis
+types. 
+
+<DT><I>Invalid atom type in molecule file</I> 
+
+<DD>Atom types must range from 1 to specified # of types. 
+
+<DT><I>Invalid atom type in neighbor exclusion list</I> 
+
+<DD>Atom types must range from 1 to Ntypes inclusive. 
+
+<DT><I>Invalid atom type index for fix shake</I> 
+
+<DD>Atom types must range from 1 to Ntypes inclusive. 
+
+<DT><I>Invalid atom types in pair_write command</I> 
+
+<DD>Atom types must range from 1 to Ntypes inclusive. 
+
+<DT><I>Invalid atom vector in variable formula</I> 
+
+<DD>The atom vector is not recognized. 
+
+<DT><I>Invalid atom_style body command</I> 
+
+<DD>No body style argument was provided. 
+
+<DT><I>Invalid atom_style command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid attribute in dump custom command</I> 
+
+<DD>Self-explantory. 
+
+<DT><I>Invalid attribute in dump local command</I> 
+
+<DD>Self-explantory. 
+
+<DT><I>Invalid attribute in dump modify command</I> 
+
+<DD>Self-explantory. 
+
+<DT><I>Invalid basis setting in create_atoms command</I> 
+
+<DD>The basis index must be between 1 to N where N is the number of basis
 atoms in the lattice.  The type index must be between 1 to N where N
-is the number of atom types.</dd>
-<dt><em>Invalid basis setting in fix append/atoms command</em></dt>
-<dd>The basis index must be between 1 to N where N is the number of basis
+is the number of atom types. 
+
+<DT><I>Invalid basis setting in fix append/atoms command</I> 
+
+<DD>The basis index must be between 1 to N where N is the number of basis
 atoms in the lattice.  The type index must be between 1 to N where N
-is the number of atom types.</dd>
-<dt><em>Invalid bin bounds in compute chunk/atom</em></dt>
-<dd>The lo/hi values are inconsistent.</dd>
-<dt><em>Invalid bin bounds in fix ave/spatial</em></dt>
-<dd>The lo/hi values are inconsistent.</dd>
-<dt><em>Invalid body nparticle command</em></dt>
-<dd>Arguments in atom-style command are not correct.</dd>
-<dt><em>Invalid bond table length</em></dt>
-<dd>Length must be 2 or greater.</dd>
-<dt><em>Invalid bond type in Bonds section of data file</em></dt>
-<dd>Bond type must be positive integer and within range of specified bond
-types.</dd>
-<dt><em>Invalid bond type in Bonds section of molecule file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid bond type in create_bonds command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid bond type in fix bond/break command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid bond type in fix bond/create command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid bond type index for fix shake</em></dt>
-<dd>Self-explanatory.  Check the fix shake command in the input script.</dd>
-<dt><em>Invalid coeffs for this dihedral style</em></dt>
-<dd>Cannot set class 2 coeffs in data file for this dihedral style.</dd>
-<dt><em>Invalid color in dump_modify command</em></dt>
-<dd>The specified color name was not in the list of recognized colors.
-See the dump_modify doc page.</dd>
-<dt><em>Invalid color map min/max values</em></dt>
-<dd>The min/max values are not consistent with either each other or
-with values in the color map.</dd>
-<dt><em>Invalid command-line argument</em></dt>
-<dd>One or more command-line arguments is invalid.  Check the syntax of
-the command you are using to launch LAMMPS.</dd>
-<dt><em>Invalid compute ID in variable formula</em></dt>
-<dd>The compute is not recognized.</dd>
-<dt><em>Invalid create_atoms rotation vector for 2d model</em></dt>
-<dd>The rotation vector can only have a z component.</dd>
-<dt><em>Invalid custom OpenCL parameter string.</em></dt>
-<dd>There are not enough or too many parameters in the custom string for package
-GPU.</dd>
-<dt><em>Invalid cutoff in comm_modify command</em></dt>
-<dd>Specified cutoff must be &gt;= 0.0.</dd>
-<dt><em>Invalid cutoffs in pair_write command</em></dt>
-<dd>Inner cutoff must be larger than 0.0 and less than outer cutoff.</dd>
-<dt><em>Invalid d1 or d2 value for pair colloid coeff</em></dt>
-<dd>Neither d1 or d2 can be &lt; 0.</dd>
-<dt><em>Invalid data file section: Angle Coeffs</em></dt>
-<dd>Atom style does not allow angles.</dd>
-<dt><em>Invalid data file section: AngleAngle Coeffs</em></dt>
-<dd>Atom style does not allow impropers.</dd>
-<dt><em>Invalid data file section: AngleAngleTorsion Coeffs</em></dt>
-<dd>Atom style does not allow dihedrals.</dd>
-<dt><em>Invalid data file section: AngleTorsion Coeffs</em></dt>
-<dd>Atom style does not allow dihedrals.</dd>
-<dt><em>Invalid data file section: Angles</em></dt>
-<dd>Atom style does not allow angles.</dd>
-<dt><em>Invalid data file section: Bodies</em></dt>
-<dd>Atom style does not allow bodies.</dd>
-<dt><em>Invalid data file section: Bond Coeffs</em></dt>
-<dd>Atom style does not allow bonds.</dd>
-<dt><em>Invalid data file section: BondAngle Coeffs</em></dt>
-<dd>Atom style does not allow angles.</dd>
-<dt><em>Invalid data file section: BondBond Coeffs</em></dt>
-<dd>Atom style does not allow angles.</dd>
-<dt><em>Invalid data file section: BondBond13 Coeffs</em></dt>
-<dd>Atom style does not allow dihedrals.</dd>
-<dt><em>Invalid data file section: Bonds</em></dt>
-<dd>Atom style does not allow bonds.</dd>
-<dt><em>Invalid data file section: Dihedral Coeffs</em></dt>
-<dd>Atom style does not allow dihedrals.</dd>
-<dt><em>Invalid data file section: Dihedrals</em></dt>
-<dd>Atom style does not allow dihedrals.</dd>
-<dt><em>Invalid data file section: Ellipsoids</em></dt>
-<dd>Atom style does not allow ellipsoids.</dd>
-<dt><em>Invalid data file section: EndBondTorsion Coeffs</em></dt>
-<dd>Atom style does not allow dihedrals.</dd>
-<dt><em>Invalid data file section: Improper Coeffs</em></dt>
-<dd>Atom style does not allow impropers.</dd>
-<dt><em>Invalid data file section: Impropers</em></dt>
-<dd>Atom style does not allow impropers.</dd>
-<dt><em>Invalid data file section: Lines</em></dt>
-<dd>Atom style does not allow lines.</dd>
-<dt><em>Invalid data file section: MiddleBondTorsion Coeffs</em></dt>
-<dd>Atom style does not allow dihedrals.</dd>
-<dt><em>Invalid data file section: Triangles</em></dt>
-<dd>Atom style does not allow triangles.</dd>
-<dt><em>Invalid delta_conf in tad command</em></dt>
-<dd>The value must be between 0 and 1 inclusive.</dd>
-<dt><em>Invalid density in Atoms section of data file</em></dt>
-<dd>Density value cannot be &lt;= 0.0.</dd>
-<dt><em>Invalid density in set command</em></dt>
-<dd>Density must be &gt; 0.0.</dd>
-<dt><em>Invalid diameter in set command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid dihedral type in Dihedrals section of data file</em></dt>
-<dd>Dihedral type must be positive integer and within range of specified
-dihedral types.</dd>
-<dt><em>Invalid dihedral type in dihedrals section of molecule file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid dipole length in set command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid displace_atoms rotate axis for 2d</em></dt>
-<dd>Axis must be in z direction.</dd>
-<dt><em>Invalid dump dcd filename</em></dt>
-<dd>Filenames used with the dump dcd style cannot be binary or compressed
-or cause multiple files to be written.</dd>
-<dt><em>Invalid dump frequency</em></dt>
-<dd>Dump frequency must be 1 or greater.</dd>
-<dt><em>Invalid dump image element name</em></dt>
-<dd>The specified element name was not in the standard list of elements.
-See the dump_modify doc page.</dd>
-<dt><em>Invalid dump image filename</em></dt>
-<dd>The file produced by dump image cannot be binary and must
-be for a single processor.</dd>
-<dt><em>Invalid dump image persp value</em></dt>
-<dd>Persp value must be &gt;= 0.0.</dd>
-<dt><em>Invalid dump image theta value</em></dt>
-<dd>Theta must be between 0.0 and 180.0 inclusive.</dd>
-<dt><em>Invalid dump image zoom value</em></dt>
-<dd>Zoom value must be &gt; 0.0.</dd>
-<dt><em>Invalid dump movie filename</em></dt>
-<dd>The file produced by dump movie cannot be binary or compressed
-and must be a single file for a single processor.</dd>
-<dt><em>Invalid dump xtc filename</em></dt>
-<dd>Filenames used with the dump xtc style cannot be binary or compressed
-or cause multiple files to be written.</dd>
-<dt><em>Invalid dump xyz filename</em></dt>
-<dd>Filenames used with the dump xyz style cannot be binary or cause files
-to be written by each processor.</dd>
-<dt><em>Invalid dump_modify threshhold operator</em></dt>
-<dd>Operator keyword used for threshold specification in not recognized.</dd>
-<dt><em>Invalid entry in -reorder file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid fix ID in variable formula</em></dt>
-<dd>The fix is not recognized.</dd>
-<dt><em>Invalid fix ave/time off column</em></dt>
-<dd>Self-explantory.</dd>
-<dt><em>Invalid fix box/relax command for a 2d simulation</em></dt>
-<dd>Fix box/relax styles involving the z dimension cannot be used in
-a 2d simulation.</dd>
-<dt><em>Invalid fix box/relax command pressure settings</em></dt>
-<dd>If multiple dimensions are coupled, those dimensions must be specified.</dd>
-<dt><em>Invalid fix box/relax pressure settings</em></dt>
-<dd>Settings for coupled dimensions must be the same.</dd>
-<dt><em>Invalid fix nvt/npt/nph command for a 2d simulation</em></dt>
-<dd>Cannot control z dimension in a 2d model.</dd>
-<dt><em>Invalid fix nvt/npt/nph command pressure settings</em></dt>
-<dd>If multiple dimensions are coupled, those dimensions must be
-specified.</dd>
-<dt><em>Invalid fix nvt/npt/nph pressure settings</em></dt>
-<dd>Settings for coupled dimensions must be the same.</dd>
-<dt><em>Invalid fix press/berendsen for a 2d simulation</em></dt>
-<dd>The z component of pressure cannot be controlled for a 2d model.</dd>
-<dt><em>Invalid fix press/berendsen pressure settings</em></dt>
-<dd>Settings for coupled dimensions must be the same.</dd>
-<dt><em>Invalid fix qeq parameter file</em></dt>
-<dd>Element index &gt; number of atom types.</dd>
-<dt><em>Invalid fix rigid npt/nph command for a 2d simulation</em></dt>
-<dd>Cannot control z dimension in a 2d model.</dd>
-<dt><em>Invalid fix rigid npt/nph command pressure settings</em></dt>
-<dd>If multiple dimensions are coupled, those dimensions must be
-specified.</dd>
-<dt><em>Invalid fix rigid/small npt/nph command for a 2d simulation</em></dt>
-<dd>Cannot control z dimension in a 2d model.</dd>
-<dt><em>Invalid fix rigid/small npt/nph command pressure settings</em></dt>
-<dd>If multiple dimensions are coupled, those dimensions must be
-specified.</dd>
-<dt><em>Invalid flag in force field section of restart file</em></dt>
-<dd>Unrecognized entry in restart file.</dd>
-<dt><em>Invalid flag in header section of restart file</em></dt>
-<dd>Unrecognized entry in restart file.</dd>
-<dt><em>Invalid flag in peratom section of restart file</em></dt>
-<dd>The format of this section of the file is not correct.</dd>
-<dt><em>Invalid flag in type arrays section of restart file</em></dt>
-<dd>Unrecognized entry in restart file.</dd>
-<dt><em>Invalid format in Bodies section of data file</em></dt>
-<dd>The specified number of integer or floating point values does not
-appear.</dd>
-<dt><em>Invalid frequency in temper command</em></dt>
-<dd>Nevery must be &gt; 0.</dd>
-<dt><em>Invalid group ID in neigh_modify command</em></dt>
-<dd>A group ID used in the neigh_modify command does not exist.</dd>
-<dt><em>Invalid group function in variable formula</em></dt>
-<dd>Group function is not recognized.</dd>
-<dt><em>Invalid group in comm_modify command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid image up vector</em></dt>
-<dd>Up vector cannot be (0,0,0).</dd>
-<dt><em>Invalid immediate variable</em></dt>
-<dd>Syntax of immediate value is incorrect.</dd>
-<dt><em>Invalid improper type in Impropers section of data file</em></dt>
-<dd>Improper type must be positive integer and within range of specified
-improper types.</dd>
-<dt><em>Invalid improper type in impropers section of molecule file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid index for non-body particles in compute body/local command</em></dt>
-<dd>Only indices 1,2,3 can be used for non-body particles.</dd>
-<dt><em>Invalid index in compute body/local command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid keyword in angle table parameters</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid keyword in bond table parameters</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid keyword in compute angle/local command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid keyword in compute bond/local command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid keyword in compute dihedral/local command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid keyword in compute improper/local command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid keyword in compute pair/local command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid keyword in compute property/atom command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid keyword in compute property/chunk command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid keyword in compute property/local command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid keyword in dump cfg command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid keyword in pair table parameters</em></dt>
-<dd>Keyword used in list of table parameters is not recognized.</dd>
-<dt><em>Invalid length in set command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid mass in set command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid mass line in data file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid mass value</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid math function in variable formula</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid math/group/special function in variable formula</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid option in lattice command for non-custom style</em></dt>
-<dd>Certain lattice keywords are not supported unless the
-lattice style is &#8220;custom&#8221;.</dd>
-<dt><em>Invalid order of forces within respa levels</em></dt>
-<dd>For respa, ordering of force computations within respa levels must
+is the number of atom types. 
+
+<DT><I>Invalid bin bounds in compute chunk/atom</I> 
+
+<DD>The lo/hi values are inconsistent. 
+
+<DT><I>Invalid bin bounds in fix ave/spatial</I> 
+
+<DD>The lo/hi values are inconsistent. 
+
+<DT><I>Invalid body nparticle command</I> 
+
+<DD>Arguments in atom-style command are not correct. 
+
+<DT><I>Invalid bond table length</I> 
+
+<DD>Length must be 2 or greater. 
+
+<DT><I>Invalid bond type in Bonds section of data file</I> 
+
+<DD>Bond type must be positive integer and within range of specified bond
+types. 
+
+<DT><I>Invalid bond type in Bonds section of molecule file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid bond type in create_bonds command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid bond type in fix bond/break command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid bond type in fix bond/create command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid bond type index for fix shake</I> 
+
+<DD>Self-explanatory.  Check the fix shake command in the input script. 
+
+<DT><I>Invalid coeffs for this dihedral style</I> 
+
+<DD>Cannot set class 2 coeffs in data file for this dihedral style. 
+
+<DT><I>Invalid color in dump_modify command</I> 
+
+<DD>The specified color name was not in the list of recognized colors.
+See the dump_modify doc page. 
+
+<DT><I>Invalid color map min/max values</I> 
+
+<DD>The min/max values are not consistent with either each other or
+with values in the color map. 
+
+<DT><I>Invalid command-line argument</I> 
+
+<DD>One or more command-line arguments is invalid.  Check the syntax of
+the command you are using to launch LAMMPS. 
+
+<DT><I>Invalid compute ID in variable formula</I> 
+
+<DD>The compute is not recognized. 
+
+<DT><I>Invalid create_atoms rotation vector for 2d model</I> 
+
+<DD>The rotation vector can only have a z component. 
+
+<DT><I>Invalid custom OpenCL parameter string.</I> 
+
+<DD>There are not enough or too many parameters in the custom string for package
+GPU. 
+
+<DT><I>Invalid cutoff in comm_modify command</I> 
+
+<DD>Specified cutoff must be >= 0.0. 
+
+<DT><I>Invalid cutoffs in pair_write command</I> 
+
+<DD>Inner cutoff must be larger than 0.0 and less than outer cutoff. 
+
+<DT><I>Invalid d1 or d2 value for pair colloid coeff</I> 
+
+<DD>Neither d1 or d2 can be < 0. 
+
+<DT><I>Invalid data file section: Angle Coeffs</I> 
+
+<DD>Atom style does not allow angles. 
+
+<DT><I>Invalid data file section: AngleAngle Coeffs</I> 
+
+<DD>Atom style does not allow impropers. 
+
+<DT><I>Invalid data file section: AngleAngleTorsion Coeffs</I> 
+
+<DD>Atom style does not allow dihedrals. 
+
+<DT><I>Invalid data file section: AngleTorsion Coeffs</I> 
+
+<DD>Atom style does not allow dihedrals. 
+
+<DT><I>Invalid data file section: Angles</I> 
+
+<DD>Atom style does not allow angles. 
+
+<DT><I>Invalid data file section: Bodies</I> 
+
+<DD>Atom style does not allow bodies. 
+
+<DT><I>Invalid data file section: Bond Coeffs</I> 
+
+<DD>Atom style does not allow bonds. 
+
+<DT><I>Invalid data file section: BondAngle Coeffs</I> 
+
+<DD>Atom style does not allow angles. 
+
+<DT><I>Invalid data file section: BondBond Coeffs</I> 
+
+<DD>Atom style does not allow angles. 
+
+<DT><I>Invalid data file section: BondBond13 Coeffs</I> 
+
+<DD>Atom style does not allow dihedrals. 
+
+<DT><I>Invalid data file section: Bonds</I> 
+
+<DD>Atom style does not allow bonds. 
+
+<DT><I>Invalid data file section: Dihedral Coeffs</I> 
+
+<DD>Atom style does not allow dihedrals. 
+
+<DT><I>Invalid data file section: Dihedrals</I> 
+
+<DD>Atom style does not allow dihedrals. 
+
+<DT><I>Invalid data file section: Ellipsoids</I> 
+
+<DD>Atom style does not allow ellipsoids. 
+
+<DT><I>Invalid data file section: EndBondTorsion Coeffs</I> 
+
+<DD>Atom style does not allow dihedrals. 
+
+<DT><I>Invalid data file section: Improper Coeffs</I> 
+
+<DD>Atom style does not allow impropers. 
+
+<DT><I>Invalid data file section: Impropers</I> 
+
+<DD>Atom style does not allow impropers. 
+
+<DT><I>Invalid data file section: Lines</I> 
+
+<DD>Atom style does not allow lines. 
+
+<DT><I>Invalid data file section: MiddleBondTorsion Coeffs</I> 
+
+<DD>Atom style does not allow dihedrals. 
+
+<DT><I>Invalid data file section: Triangles</I> 
+
+<DD>Atom style does not allow triangles. 
+
+<DT><I>Invalid delta_conf in tad command</I> 
+
+<DD>The value must be between 0 and 1 inclusive. 
+
+<DT><I>Invalid density in Atoms section of data file</I> 
+
+<DD>Density value cannot be <= 0.0. 
+
+<DT><I>Invalid density in set command</I> 
+
+<DD>Density must be > 0.0. 
+
+<DT><I>Invalid diameter in set command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid dihedral type in Dihedrals section of data file</I> 
+
+<DD>Dihedral type must be positive integer and within range of specified
+dihedral types. 
+
+<DT><I>Invalid dihedral type in dihedrals section of molecule file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid dipole length in set command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid displace_atoms rotate axis for 2d</I> 
+
+<DD>Axis must be in z direction. 
+
+<DT><I>Invalid dump dcd filename</I> 
+
+<DD>Filenames used with the dump dcd style cannot be binary or compressed
+or cause multiple files to be written. 
+
+<DT><I>Invalid dump frequency</I> 
+
+<DD>Dump frequency must be 1 or greater. 
+
+<DT><I>Invalid dump image element name</I> 
+
+<DD>The specified element name was not in the standard list of elements.
+See the dump_modify doc page. 
+
+<DT><I>Invalid dump image filename</I> 
+
+<DD>The file produced by dump image cannot be binary and must
+be for a single processor. 
+
+<DT><I>Invalid dump image persp value</I> 
+
+<DD>Persp value must be >= 0.0. 
+
+<DT><I>Invalid dump image theta value</I> 
+
+<DD>Theta must be between 0.0 and 180.0 inclusive. 
+
+<DT><I>Invalid dump image zoom value</I> 
+
+<DD>Zoom value must be > 0.0. 
+
+<DT><I>Invalid dump movie filename</I> 
+
+<DD>The file produced by dump movie cannot be binary or compressed
+and must be a single file for a single processor. 
+
+<DT><I>Invalid dump xtc filename</I> 
+
+<DD>Filenames used with the dump xtc style cannot be binary or compressed
+or cause multiple files to be written. 
+
+<DT><I>Invalid dump xyz filename</I> 
+
+<DD>Filenames used with the dump xyz style cannot be binary or cause files
+to be written by each processor. 
+
+<DT><I>Invalid dump_modify threshhold operator</I> 
+
+<DD>Operator keyword used for threshold specification in not recognized. 
+
+<DT><I>Invalid entry in -reorder file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid fix ID in variable formula</I> 
+
+<DD>The fix is not recognized. 
+
+<DT><I>Invalid fix ave/time off column</I> 
+
+<DD>Self-explantory. 
+
+<DT><I>Invalid fix box/relax command for a 2d simulation</I> 
+
+<DD>Fix box/relax styles involving the z dimension cannot be used in
+a 2d simulation. 
+
+<DT><I>Invalid fix box/relax command pressure settings</I> 
+
+<DD>If multiple dimensions are coupled, those dimensions must be specified. 
+
+<DT><I>Invalid fix box/relax pressure settings</I> 
+
+<DD>Settings for coupled dimensions must be the same. 
+
+<DT><I>Invalid fix nvt/npt/nph command for a 2d simulation</I> 
+
+<DD>Cannot control z dimension in a 2d model. 
+
+<DT><I>Invalid fix nvt/npt/nph command pressure settings</I> 
+
+<DD>If multiple dimensions are coupled, those dimensions must be
+specified. 
+
+<DT><I>Invalid fix nvt/npt/nph pressure settings</I> 
+
+<DD>Settings for coupled dimensions must be the same. 
+
+<DT><I>Invalid fix press/berendsen for a 2d simulation</I> 
+
+<DD>The z component of pressure cannot be controlled for a 2d model. 
+
+<DT><I>Invalid fix press/berendsen pressure settings</I> 
+
+<DD>Settings for coupled dimensions must be the same. 
+
+<DT><I>Invalid fix qeq parameter file</I> 
+
+<DD>Element index > number of atom types. 
+
+<DT><I>Invalid fix rigid npt/nph command for a 2d simulation</I> 
+
+<DD>Cannot control z dimension in a 2d model. 
+
+<DT><I>Invalid fix rigid npt/nph command pressure settings</I> 
+
+<DD>If multiple dimensions are coupled, those dimensions must be
+specified. 
+
+<DT><I>Invalid fix rigid/small npt/nph command for a 2d simulation</I> 
+
+<DD>Cannot control z dimension in a 2d model. 
+
+<DT><I>Invalid fix rigid/small npt/nph command pressure settings</I> 
+
+<DD>If multiple dimensions are coupled, those dimensions must be
+specified. 
+
+<DT><I>Invalid flag in force field section of restart file</I> 
+
+<DD>Unrecognized entry in restart file. 
+
+<DT><I>Invalid flag in header section of restart file</I> 
+
+<DD>Unrecognized entry in restart file. 
+
+<DT><I>Invalid flag in peratom section of restart file</I> 
+
+<DD>The format of this section of the file is not correct. 
+
+<DT><I>Invalid flag in type arrays section of restart file</I> 
+
+<DD>Unrecognized entry in restart file. 
+
+<DT><I>Invalid format in Bodies section of data file</I> 
+
+<DD>The specified number of integer or floating point values does not
+appear. 
+
+<DT><I>Invalid frequency in temper command</I> 
+
+<DD>Nevery must be > 0. 
+
+<DT><I>Invalid group ID in neigh_modify command</I> 
+
+<DD>A group ID used in the neigh_modify command does not exist. 
+
+<DT><I>Invalid group function in variable formula</I> 
+
+<DD>Group function is not recognized. 
+
+<DT><I>Invalid group in comm_modify command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid image up vector</I> 
+
+<DD>Up vector cannot be (0,0,0). 
+
+<DT><I>Invalid immediate variable</I> 
+
+<DD>Syntax of immediate value is incorrect. 
+
+<DT><I>Invalid improper type in Impropers section of data file</I> 
+
+<DD>Improper type must be positive integer and within range of specified
+improper types. 
+
+<DT><I>Invalid improper type in impropers section of molecule file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid index for non-body particles in compute body/local command</I> 
+
+<DD>Only indices 1,2,3 can be used for non-body particles. 
+
+<DT><I>Invalid index in compute body/local command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid keyword in angle table parameters</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid keyword in bond table parameters</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid keyword in compute angle/local command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid keyword in compute bond/local command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid keyword in compute dihedral/local command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid keyword in compute improper/local command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid keyword in compute pair/local command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid keyword in compute property/atom command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid keyword in compute property/chunk command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid keyword in compute property/local command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid keyword in dump cfg command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid keyword in pair table parameters</I> 
+
+<DD>Keyword used in list of table parameters is not recognized. 
+
+<DT><I>Invalid length in set command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid mass in set command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid mass line in data file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid mass value</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid math function in variable formula</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid math/group/special function in variable formula</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid option in lattice command for non-custom style</I> 
+
+<DD>Certain lattice keywords are not supported unless the
+lattice style is "custom". 
+
+<DT><I>Invalid order of forces within respa levels</I> 
+
+<DD>For respa, ordering of force computations within respa levels must
 obey certain rules.  E.g. bonds cannot be compute less frequently than
 angles, pairwise forces cannot be computed less frequently than
-kspace, etc.</dd>
-<dt><em>Invalid pair table cutoff</em></dt>
-<dd>Cutoffs in pair_coeff command are not valid with read-in pair table.</dd>
-<dt><em>Invalid pair table length</em></dt>
-<dd>Length of read-in pair table is invalid</dd>
-<dt><em>Invalid param file for fix qeq/shielded</em></dt>
-<dd>Invalid value of gamma.</dd>
-<dt><em>Invalid param file for fix qeq/slater</em></dt>
-<dd>Zeta value is 0.0.</dd>
-<dt><em>Invalid partitions in processors part command</em></dt>
-<dd>Valid partitions are numbered 1 to N and the sender and receiver
-cannot be the same partition.</dd>
-<dt><em>Invalid python command</em></dt>
-<dd>Self-explanatory.  Check the input script syntax and compare to the
+kspace, etc. 
+
+<DT><I>Invalid pair table cutoff</I> 
+
+<DD>Cutoffs in pair_coeff command are not valid with read-in pair table. 
+
+<DT><I>Invalid pair table length</I> 
+
+<DD>Length of read-in pair table is invalid 
+
+<DT><I>Invalid param file for fix qeq/shielded</I> 
+
+<DD>Invalid value of gamma. 
+
+<DT><I>Invalid param file for fix qeq/slater</I> 
+
+<DD>Zeta value is 0.0. 
+
+<DT><I>Invalid partitions in processors part command</I> 
+
+<DD>Valid partitions are numbered 1 to N and the sender and receiver
+cannot be the same partition. 
+
+<DT><I>Invalid python command</I> 
+
+<DD>Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line.</dd>
-<dt><em>Invalid radius in Atoms section of data file</em></dt>
-<dd>Radius must be &gt;= 0.0.</dd>
-<dt><em>Invalid random number seed in fix ttm command</em></dt>
-<dd>Random number seed must be &gt; 0.</dd>
-<dt><em>Invalid random number seed in set command</em></dt>
-<dd>Random number seed must be &gt; 0.</dd>
-<dt><em>Invalid replace values in compute reduce</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid rigid body ID in fix rigid file</em></dt>
-<dd>The ID does not match the number of an existing ID of rigid bodies
-that are defined by the fix rigid command.</dd>
-<dt><em>Invalid rigid body ID in fix rigid/small file</em></dt>
-<dd>The ID does not match the number of an existing ID of rigid bodies
-that are defined by the fix rigid/small command.</dd>
-<dt><em>Invalid run command N value</em></dt>
-<dd>The number of timesteps must fit in a 32-bit integer.  If you want to
-run for more steps than this, perform multiple shorter runs.</dd>
-<dt><em>Invalid run command start/stop value</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid run command upto value</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid seed for Marsaglia random # generator</em></dt>
-<dd>The initial seed for this random number generator must be a positive
-integer less than or equal to 900 million.</dd>
-<dt><em>Invalid seed for Park random # generator</em></dt>
-<dd>The initial seed for this random number generator must be a positive
-integer.</dd>
-<dt><em>Invalid shake angle type in molecule file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid shake atom in molecule file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid shake bond type in molecule file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid shake flag in molecule file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid shape in Ellipsoids section of data file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid shape in Triangles section of data file</em></dt>
-<dd>Two or more of the triangle corners are duplicate points.</dd>
-<dt><em>Invalid shape in set command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid shear direction for fix wall/gran</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid special atom index in molecule file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid special function in variable formula</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid style in pair_write command</em></dt>
-<dd>Self-explanatory.  Check the input script.</dd>
-<dt><em>Invalid syntax in variable formula</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid t_event in prd command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid t_event in tad command</em></dt>
-<dd>The value must be greater than 0.</dd>
-<dt><em>Invalid template atom in Atoms section of data file</em></dt>
-<dd>The atom indices must be between 1 to N, where N is the number of
-atoms in the template molecule the atom belongs to.</dd>
-<dt><em>Invalid template index in Atoms section of data file</em></dt>
-<dd>The template indices must be between 1 to N, where N is the number of
-molecules in the template.</dd>
-<dt><em>Invalid thermo keyword in variable formula</em></dt>
-<dd>The keyword is not recognized.</dd>
-<dt><em>Invalid threads_per_atom specified.</em></dt>
-<dd>For 3-body potentials on the GPU, the threads_per_atom setting cannot be
-greater than 4 for NVIDIA GPUs.</dd>
-<dt><em>Invalid timestep reset for fix ave/atom</em></dt>
-<dd>Resetting the timestep has invalidated the sequence of timesteps this
-fix needs to process.</dd>
-<dt><em>Invalid timestep reset for fix ave/chunk</em></dt>
-<dd>Resetting the timestep has invalidated the sequence of timesteps this
-fix needs to process.</dd>
-<dt><em>Invalid timestep reset for fix ave/correlate</em></dt>
-<dd>Resetting the timestep has invalidated the sequence of timesteps this
-fix needs to process.</dd>
-<dt><em>Invalid timestep reset for fix ave/histo</em></dt>
-<dd>Resetting the timestep has invalidated the sequence of timesteps this
-fix needs to process.</dd>
-<dt><em>Invalid timestep reset for fix ave/spatial</em></dt>
-<dd>Resetting the timestep has invalidated the sequence of timesteps this
-fix needs to process.</dd>
-<dt><em>Invalid timestep reset for fix ave/time</em></dt>
-<dd>Resetting the timestep has invalidated the sequence of timesteps this
-fix needs to process.</dd>
-<dt><em>Invalid tmax in tad command</em></dt>
-<dd>The value must be greater than 0.0.</dd>
-<dt><em>Invalid type for mass set</em></dt>
-<dd>Mass command must set a type from 1-N where N is the number of atom
-types.</dd>
-<dt><em>Invalid use of library file() function</em></dt>
-<dd>This function is called thru the library interface.  This
-error should not occur.  Contact the developers if it does.</dd>
-<dt><em>Invalid value in set command</em></dt>
-<dd>The value specified for the setting is invalid, likely because it is
-too small or too large.</dd>
-<dt><em>Invalid variable evaluation in variable formula</em></dt>
-<dd>A variable used in a formula could not be evaluated.</dd>
-<dt><em>Invalid variable in next command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invalid variable name</em></dt>
-<dd>Variable name used in an input script line is invalid.</dd>
-<dt><em>Invalid variable name in variable formula</em></dt>
-<dd>Variable name is not recognized.</dd>
-<dt><em>Invalid variable style in special function next</em></dt>
-<dd>Only file-style or atomfile-style variables can be used with next().</dd>
-<dt><em>Invalid variable style with next command</em></dt>
-<dd>Variable styles <em>equal</em> and <em>world</em> cannot be used in a next
-command.</dd>
-<dt><em>Invalid volume in set command</em></dt>
-<dd>Volume must be &gt; 0.0.</dd>
-<dt><em>Invalid wiggle direction for fix wall/gran</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invoked angle equil angle on angle style none</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invoked angle single on angle style none</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invoked bond equil distance on bond style none</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invoked bond single on bond style none</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Invoked pair single on pair style none</em></dt>
-<dd>A command (e.g. a dump) attempted to invoke the single() function on a
+command-line option when running LAMMPS to see the offending line. 
+
+<DT><I>Invalid radius in Atoms section of data file</I> 
+
+<DD>Radius must be >= 0.0. 
+
+<DT><I>Invalid random number seed in fix ttm command</I> 
+
+<DD>Random number seed must be > 0. 
+
+<DT><I>Invalid random number seed in set command</I> 
+
+<DD>Random number seed must be > 0. 
+
+<DT><I>Invalid replace values in compute reduce</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid rigid body ID in fix rigid file</I> 
+
+<DD>The ID does not match the number of an existing ID of rigid bodies
+that are defined by the fix rigid command. 
+
+<DT><I>Invalid rigid body ID in fix rigid/small file</I> 
+
+<DD>The ID does not match the number of an existing ID of rigid bodies
+that are defined by the fix rigid/small command. 
+
+<DT><I>Invalid run command N value</I> 
+
+<DD>The number of timesteps must fit in a 32-bit integer.  If you want to
+run for more steps than this, perform multiple shorter runs. 
+
+<DT><I>Invalid run command start/stop value</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid run command upto value</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid seed for Marsaglia random # generator</I> 
+
+<DD>The initial seed for this random number generator must be a positive
+integer less than or equal to 900 million. 
+
+<DT><I>Invalid seed for Park random # generator</I> 
+
+<DD>The initial seed for this random number generator must be a positive
+integer. 
+
+<DT><I>Invalid shake angle type in molecule file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid shake atom in molecule file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid shake bond type in molecule file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid shake flag in molecule file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid shape in Ellipsoids section of data file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid shape in Triangles section of data file</I> 
+
+<DD>Two or more of the triangle corners are duplicate points. 
+
+<DT><I>Invalid shape in set command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid shear direction for fix wall/gran</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid special atom index in molecule file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid special function in variable formula</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid style in pair_write command</I> 
+
+<DD>Self-explanatory.  Check the input script. 
+
+<DT><I>Invalid syntax in variable formula</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid t_event in prd command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid t_event in tad command</I> 
+
+<DD>The value must be greater than 0. 
+
+<DT><I>Invalid template atom in Atoms section of data file</I> 
+
+<DD>The atom indices must be between 1 to N, where N is the number of
+atoms in the template molecule the atom belongs to. 
+
+<DT><I>Invalid template index in Atoms section of data file</I> 
+
+<DD>The template indices must be between 1 to N, where N is the number of
+molecules in the template. 
+
+<DT><I>Invalid thermo keyword in variable formula</I> 
+
+<DD>The keyword is not recognized. 
+
+<DT><I>Invalid threads_per_atom specified.</I> 
+
+<DD>For 3-body potentials on the GPU, the threads_per_atom setting cannot be
+greater than 4 for NVIDIA GPUs. 
+
+<DT><I>Invalid timestep reset for fix ave/atom</I> 
+
+<DD>Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process. 
+
+<DT><I>Invalid timestep reset for fix ave/chunk</I> 
+
+<DD>Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process. 
+
+<DT><I>Invalid timestep reset for fix ave/correlate</I> 
+
+<DD>Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process. 
+
+<DT><I>Invalid timestep reset for fix ave/histo</I> 
+
+<DD>Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process. 
+
+<DT><I>Invalid timestep reset for fix ave/spatial</I> 
+
+<DD>Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process. 
+
+<DT><I>Invalid timestep reset for fix ave/time</I> 
+
+<DD>Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process. 
+
+<DT><I>Invalid tmax in tad command</I> 
+
+<DD>The value must be greater than 0.0. 
+
+<DT><I>Invalid type for mass set</I> 
+
+<DD>Mass command must set a type from 1-N where N is the number of atom
+types. 
+
+<DT><I>Invalid use of library file() function</I> 
+
+<DD>This function is called thru the library interface.  This
+error should not occur.  Contact the developers if it does. 
+
+<DT><I>Invalid value in set command</I> 
+
+<DD>The value specified for the setting is invalid, likely because it is
+too small or too large. 
+
+<DT><I>Invalid variable evaluation in variable formula</I> 
+
+<DD>A variable used in a formula could not be evaluated. 
+
+<DT><I>Invalid variable in next command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invalid variable name</I> 
+
+<DD>Variable name used in an input script line is invalid. 
+
+<DT><I>Invalid variable name in variable formula</I> 
+
+<DD>Variable name is not recognized. 
+
+<DT><I>Invalid variable style in special function next</I> 
+
+<DD>Only file-style or atomfile-style variables can be used with next(). 
+
+<DT><I>Invalid variable style with next command</I> 
+
+<DD>Variable styles <I>equal</I> and <I>world</I> cannot be used in a next
+command. 
+
+<DT><I>Invalid volume in set command</I> 
+
+<DD>Volume must be > 0.0. 
+
+<DT><I>Invalid wiggle direction for fix wall/gran</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invoked angle equil angle on angle style none</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invoked angle single on angle style none</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invoked bond equil distance on bond style none</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invoked bond single on bond style none</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Invoked pair single on pair style none</I> 
+
+<DD>A command (e.g. a dump) attempted to invoke the single() function on a
 pair style none, which is illegal.  You are probably attempting to
-compute per-atom quantities with an undefined pair style.</dd>
-<dt><em>Invoking coulombic in pair style lj/coul requires atom attribute q</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Invoking coulombic in pair style lj/long/dipole/long requires atom attribute q</em></dt>
-<dd>The atom style defined does not have these attributes.</dd>
-<dt><em>KIM neighbor iterator exceeded range</em></dt>
-<dd>This should not happen.  It likely indicates a bug
+compute per-atom quantities with an undefined pair style. 
+
+<DT><I>Invoking coulombic in pair style lj/coul requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Invoking coulombic in pair style lj/long/dipole/long requires atom attribute q</I> 
+
+<DD>The atom style defined does not have these attributes. 
+
+<DT><I>KIM neighbor iterator exceeded range</I> 
+
+<DD>This should not happen.  It likely indicates a bug
 in the KIM implementation of the interatomic potential
-where it is requesting neighbors incorrectly.</dd>
-<dt><em>KOKKOS package does not yet support comm_style tiled</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>KOKKOS package requires a kokkos enabled atom_style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>KSpace accuracy must be &gt; 0</em></dt>
-<dd>The kspace accuracy designated in the input must be greater than zero.</dd>
-<dt><em>KSpace accuracy too large to estimate G vector</em></dt>
-<dd>Reduce the accuracy request or specify gwald explicitly
-via the kspace_modify command.</dd>
-<dt><em>KSpace accuracy too low</em></dt>
-<dd>Requested accuracy must be less than 1.0.</dd>
-<dt><em>KSpace solver requires a pair style</em></dt>
-<dd>No pair style is defined.</dd>
-<dt><em>KSpace style does not yet support triclinic geometries</em></dt>
-<dd>The specified kspace style does not allow for non-orthogonal
-simulation boxes.</dd>
-<dt><em>KSpace style has not yet been set</em></dt>
-<dd>Cannot use kspace_modify command until a kspace style is set.</dd>
-<dt><em>KSpace style is incompatible with Pair style</em></dt>
-<dd>Setting a kspace style requires that a pair style with matching
-long-range Coulombic or dispersion components be used.</dd>
-<dt><em>Keyword %s in MEAM parameter file not recognized</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Kspace style does not support compute group/group</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Kspace style pppm/disp/tip4p requires newton on</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Kspace style pppm/tip4p requires newton on</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Kspace style requires atom attribute q</em></dt>
-<dd>The atom style defined does not have these attributes.</dd>
-<dt><em>Kspace_modify eigtol must be smaller than one</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>LAMMPS is not built with Python embedded</em></dt>
-<dd>This is done by including the PYTHON package before LAMMPS is built.
-This is required to use python-style variables.</dd>
-<dt><em>LAMMPS unit_style lj not supported by KIM models</em></dt>
-<dd>Self-explanatory. Check the input script or data file.</dd>
-<dt><em>LJ6 off not supported in pair_style buck/long/coul/long</em></dt>
-<dd>Self-exlanatory.</dd>
-<dt><em>Label wasn&#8217;t found in input script</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Lattice orient vectors are not orthogonal</em></dt>
-<dd>The three specified lattice orientation vectors must be mutually
-orthogonal.</dd>
-<dt><em>Lattice orient vectors are not right-handed</em></dt>
-<dd>The three specified lattice orientation vectors must create a
-right-handed coordinate system such that a1 cross a2 = a3.</dd>
-<dt><em>Lattice primitive vectors are collinear</em></dt>
-<dd>The specified lattice primitive vectors do not for a unit cell with
-non-zero volume.</dd>
-<dt><em>Lattice settings are not compatible with 2d simulation</em></dt>
-<dd>One or more of the specified lattice vectors has a non-zero z
-component.</dd>
-<dt><em>Lattice spacings are invalid</em></dt>
-<dd>Each x,y,z spacing must be &gt; 0.</dd>
-<dt><em>Lattice style incompatible with simulation dimension</em></dt>
-<dd>2d simulation can use sq, sq2, or hex lattice.  3d simulation can use
-sc, bcc, or fcc lattice.</dd>
-<dt><em>Log of zero/negative value in variable formula</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Lost atoms via balance: original %ld current %ld</em></dt>
-<dd>This should not occur.  Report the problem to the developers.</dd>
-<dt><em>Lost atoms: original %ld current %ld</em></dt>
-<dd>Lost atoms are checked for each time thermo output is done.  See the
+where it is requesting neighbors incorrectly. 
+
+<DT><I>KOKKOS package does not yet support comm_style tiled</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>KOKKOS package requires a kokkos enabled atom_style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>KSpace accuracy must be > 0</I> 
+
+<DD>The kspace accuracy designated in the input must be greater than zero. 
+
+<DT><I>KSpace accuracy too large to estimate G vector</I> 
+
+<DD>Reduce the accuracy request or specify gwald explicitly
+via the kspace_modify command. 
+
+<DT><I>KSpace accuracy too low</I> 
+
+<DD>Requested accuracy must be less than 1.0. 
+
+<DT><I>KSpace solver requires a pair style</I> 
+
+<DD>No pair style is defined. 
+
+<DT><I>KSpace style does not yet support triclinic geometries</I> 
+
+<DD>The specified kspace style does not allow for non-orthogonal
+simulation boxes. 
+
+<DT><I>KSpace style has not yet been set</I> 
+
+<DD>Cannot use kspace_modify command until a kspace style is set. 
+
+<DT><I>KSpace style is incompatible with Pair style</I> 
+
+<DD>Setting a kspace style requires that a pair style with matching
+long-range Coulombic or dispersion components be used. 
+
+<DT><I>Keyword %s in MEAM parameter file not recognized</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Kspace style does not support compute group/group</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Kspace style pppm/disp/tip4p requires newton on</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Kspace style pppm/tip4p requires newton on</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Kspace style requires atom attribute q</I> 
+
+<DD>The atom style defined does not have these attributes. 
+
+<DT><I>Kspace_modify eigtol must be smaller than one</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>LAMMPS is not built with Python embedded</I> 
+
+<DD>This is done by including the PYTHON package before LAMMPS is built.
+This is required to use python-style variables. 
+
+<DT><I>LAMMPS unit_style lj not supported by KIM models</I> 
+
+<DD>Self-explanatory. Check the input script or data file. 
+
+<DT><I>LJ6 off not supported in pair_style buck/long/coul/long</I> 
+
+<DD>Self-exlanatory. 
+
+<DT><I>Label wasn't found in input script</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Lattice orient vectors are not orthogonal</I> 
+
+<DD>The three specified lattice orientation vectors must be mutually
+orthogonal. 
+
+<DT><I>Lattice orient vectors are not right-handed</I> 
+
+<DD>The three specified lattice orientation vectors must create a
+right-handed coordinate system such that a1 cross a2 = a3. 
+
+<DT><I>Lattice primitive vectors are collinear</I> 
+
+<DD>The specified lattice primitive vectors do not for a unit cell with
+non-zero volume. 
+
+<DT><I>Lattice settings are not compatible with 2d simulation</I> 
+
+<DD>One or more of the specified lattice vectors has a non-zero z
+component. 
+
+<DT><I>Lattice spacings are invalid</I> 
+
+<DD>Each x,y,z spacing must be > 0. 
+
+<DT><I>Lattice style incompatible with simulation dimension</I> 
+
+<DD>2d simulation can use sq, sq2, or hex lattice.  3d simulation can use
+sc, bcc, or fcc lattice. 
+
+<DT><I>Log of zero/negative value in variable formula</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Lost atoms via balance: original %ld current %ld</I> 
+
+<DD>This should not occur.  Report the problem to the developers. 
+
+<DT><I>Lost atoms: original %ld current %ld</I> 
+
+<DD>Lost atoms are checked for each time thermo output is done.  See the
 thermo_modify lost command for options.  Lost atoms usually indicate
 bad dynamics, e.g. atoms have been blown far out of the simulation
-box, or moved futher than one processor&#8217;s sub-domain away before
-reneighboring.</dd>
-<dt><em>MEAM library error %d</em></dt>
-<dd>A call to the MEAM Fortran library returned an error.</dd>
-<dt><em>MPI_LMP_BIGINT and bigint in lmptype.h are not compatible</em></dt>
-<dd>The size of the MPI datatype does not match the size of a bigint.</dd>
-<dt><em>MPI_LMP_TAGINT and tagint in lmptype.h are not compatible</em></dt>
-<dd>The size of the MPI datatype does not match the size of a tagint.</dd>
-<dt><em>MSM can only currently be used with comm_style brick</em></dt>
-<dd>This is a current restriction in LAMMPS.</dd>
-<dt><em>MSM grid is too large</em></dt>
-<dd>The global MSM grid is larger than OFFSET in one or more dimensions.
+box, or moved futher than one processor's sub-domain away before
+reneighboring. 
+
+<DT><I>MEAM library error %d</I> 
+
+<DD>A call to the MEAM Fortran library returned an error. 
+
+<DT><I>MPI_LMP_BIGINT and bigint in lmptype.h are not compatible</I> 
+
+<DD>The size of the MPI datatype does not match the size of a bigint. 
+
+<DT><I>MPI_LMP_TAGINT and tagint in lmptype.h are not compatible</I> 
+
+<DD>The size of the MPI datatype does not match the size of a tagint. 
+
+<DT><I>MSM can only currently be used with comm_style brick</I> 
+
+<DD>This is a current restriction in LAMMPS. 
+
+<DT><I>MSM grid is too large</I> 
+
+<DD>The global MSM grid is larger than OFFSET in one or more dimensions.
 OFFSET is currently set to 16384.  You likely need to decrease the
-requested accuracy.</dd>
-<dt><em>MSM order must be 4, 6, 8, or 10</em></dt>
-<dd>This is a limitation of the MSM implementation in LAMMPS:
-the MSM order can only be 4, 6, 8, or 10.</dd>
-<dt><em>Mass command before simulation box is defined</em></dt>
-<dd>The mass command cannot be used before a read_data, read_restart, or
-create_box command.</dd>
-<dt><em>Matrix factorization to split dispersion coefficients failed</em></dt>
-<dd>This should not normally happen.  Contact the developers.</dd>
-<dt><em>Min_style command before simulation box is defined</em></dt>
-<dd>The min_style command cannot be used before a read_data, read_restart,
-or create_box command.</dd>
-<dt><em>Minimization could not find thermo_pe compute</em></dt>
-<dd>This compute is created by the thermo command.  It must have been
-explicitly deleted by a uncompute command.</dd>
-<dt><em>Minimize command before simulation box is defined</em></dt>
-<dd>The minimize command cannot be used before a read_data, read_restart,
-or create_box command.</dd>
-<dt><em>Mismatched brackets in variable</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Mismatched compute in variable formula</em></dt>
-<dd>A compute is referenced incorrectly or a compute that produces per-atom
-values is used in an equal-style variable formula.</dd>
-<dt><em>Mismatched fix in variable formula</em></dt>
-<dd>A fix is referenced incorrectly or a fix that produces per-atom
-values is used in an equal-style variable formula.</dd>
-<dt><em>Mismatched variable in variable formula</em></dt>
-<dd>A variable is referenced incorrectly or an atom-style variable that
+requested accuracy. 
+
+<DT><I>MSM order must be 4, 6, 8, or 10</I> 
+
+<DD>This is a limitation of the MSM implementation in LAMMPS:
+the MSM order can only be 4, 6, 8, or 10. 
+
+<DT><I>Mass command before simulation box is defined</I> 
+
+<DD>The mass command cannot be used before a read_data, read_restart, or
+create_box command. 
+
+<DT><I>Matrix factorization to split dispersion coefficients failed</I> 
+
+<DD>This should not normally happen.  Contact the developers. 
+
+<DT><I>Min_style command before simulation box is defined</I> 
+
+<DD>The min_style command cannot be used before a read_data, read_restart,
+or create_box command. 
+
+<DT><I>Minimization could not find thermo_pe compute</I> 
+
+<DD>This compute is created by the thermo command.  It must have been
+explicitly deleted by a uncompute command. 
+
+<DT><I>Minimize command before simulation box is defined</I> 
+
+<DD>The minimize command cannot be used before a read_data, read_restart,
+or create_box command. 
+
+<DT><I>Mismatched brackets in variable</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Mismatched compute in variable formula</I> 
+
+<DD>A compute is referenced incorrectly or a compute that produces per-atom
+values is used in an equal-style variable formula. 
+
+<DT><I>Mismatched fix in variable formula</I> 
+
+<DD>A fix is referenced incorrectly or a fix that produces per-atom
+values is used in an equal-style variable formula. 
+
+<DT><I>Mismatched variable in variable formula</I> 
+
+<DD>A variable is referenced incorrectly or an atom-style variable that
 produces per-atom values is used in an equal-style variable
-formula.</dd>
-<dt><em>Modulo 0 in variable formula</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Molecule IDs too large for compute chunk/atom</em></dt>
-<dd>The IDs must not be larger than can be stored in a 32-bit integer
-since chunk IDs are 32-bit integers.</dd>
-<dt><em>Molecule file has angles but no nangles setting</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Molecule file has bonds but no nbonds setting</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Molecule file has bonds but no special flags</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Molecule file has dihedrals but no ndihedrals setting</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Molecule file has impropers but no nimpropers setting</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Molecule file has special flags but no bonds</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Molecule file needs both Special Bond sections</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Molecule file shake flags not before shake atoms</em></dt>
-<dd>The order of the two sections is important.</dd>
-<dt><em>Molecule file shake flags not before shake bonds</em></dt>
-<dd>The order of the two sections is important.</dd>
-<dt><em>Molecule file shake info is incomplete</em></dt>
-<dd>All 3 SHAKE sections are needed.</dd>
-<dt><em>Molecule file special list does not match special count</em></dt>
-<dd>The number of values in an atom&#8217;s special list does not match count.</dd>
-<dt><em>Molecule file z center-of-mass must be 0.0 for 2d</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Molecule file z coord must be 0.0 for 2d</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Molecule template ID for atom_style template does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Molecule template ID for create_atoms does not exist</em></dt>
-<dd>Self-explantory.</dd>
-<dt><em>Molecule template ID for fix deposit does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Molecule template ID for fix gcmc does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Molecule template ID for fix pour does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Molecule template ID for fix rigid/small does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Molecule template ID for fix shake does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Molecule template ID must be alphanumeric or underscore characters</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Molecule toplogy/atom exceeds system topology/atom</em></dt>
-<dd>The number of bonds, angles, etc per-atom in the molecule exceeds the
+formula. 
+
+<DT><I>Modulo 0 in variable formula</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Molecule IDs too large for compute chunk/atom</I> 
+
+<DD>The IDs must not be larger than can be stored in a 32-bit integer
+since chunk IDs are 32-bit integers. 
+
+<DT><I>Molecule file has angles but no nangles setting</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Molecule file has bonds but no nbonds setting</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Molecule file has bonds but no special flags</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Molecule file has dihedrals but no ndihedrals setting</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Molecule file has impropers but no nimpropers setting</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Molecule file has special flags but no bonds</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Molecule file needs both Special Bond sections</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Molecule file shake flags not before shake atoms</I> 
+
+<DD>The order of the two sections is important. 
+
+<DT><I>Molecule file shake flags not before shake bonds</I> 
+
+<DD>The order of the two sections is important. 
+
+<DT><I>Molecule file shake info is incomplete</I> 
+
+<DD>All 3 SHAKE sections are needed. 
+
+<DT><I>Molecule file special list does not match special count</I> 
+
+<DD>The number of values in an atom's special list does not match count. 
+
+<DT><I>Molecule file z center-of-mass must be 0.0 for 2d</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Molecule file z coord must be 0.0 for 2d</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Molecule template ID for atom_style template does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Molecule template ID for create_atoms does not exist</I> 
+
+<DD>Self-explantory. 
+
+<DT><I>Molecule template ID for fix deposit does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Molecule template ID for fix gcmc does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Molecule template ID for fix pour does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Molecule template ID for fix rigid/small does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Molecule template ID for fix shake does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Molecule template ID must be alphanumeric or underscore characters</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Molecule toplogy/atom exceeds system topology/atom</I> 
+
+<DD>The number of bonds, angles, etc per-atom in the molecule exceeds the
 system setting.  See the create_box command for how to specify these
-values.</dd>
-<dt><em>Molecule topology type exceeds system topology type</em></dt>
-<dd>The number of bond, angle, etc types in the molecule exceeds the
+values. 
+
+<DT><I>Molecule topology type exceeds system topology type</I> 
+
+<DD>The number of bond, angle, etc types in the molecule exceeds the
 system setting.  See the create_box command for how to specify these
-values.</dd>
-<dt><em>More than one fix deform</em></dt>
-<dd>Only one fix deform can be defined at a time.</dd>
-<dt><em>More than one fix freeze</em></dt>
-<dd>Only one of these fixes can be defined, since the granular pair
-potentials access it.</dd>
-<dt><em>More than one fix shake</em></dt>
-<dd>Only one fix shake can be defined.</dd>
-<dt><em>Must define angle_style before Angle Coeffs</em></dt>
-<dd>Must use an angle_style command before reading a data file that
-defines Angle Coeffs.</dd>
-<dt><em>Must define angle_style before BondAngle Coeffs</em></dt>
-<dd>Must use an angle_style command before reading a data file that
-defines Angle Coeffs.</dd>
-<dt><em>Must define angle_style before BondBond Coeffs</em></dt>
-<dd>Must use an angle_style command before reading a data file that
-defines Angle Coeffs.</dd>
-<dt><em>Must define bond_style before Bond Coeffs</em></dt>
-<dd>Must use a bond_style command before reading a data file that
-defines Bond Coeffs.</dd>
-<dt><em>Must define dihedral_style before AngleAngleTorsion Coeffs</em></dt>
-<dd>Must use a dihedral_style command before reading a data file that
-defines AngleAngleTorsion Coeffs.</dd>
-<dt><em>Must define dihedral_style before AngleTorsion Coeffs</em></dt>
-<dd>Must use a dihedral_style command before reading a data file that
-defines AngleTorsion Coeffs.</dd>
-<dt><em>Must define dihedral_style before BondBond13 Coeffs</em></dt>
-<dd>Must use a dihedral_style command before reading a data file that
-defines BondBond13 Coeffs.</dd>
-<dt><em>Must define dihedral_style before Dihedral Coeffs</em></dt>
-<dd>Must use a dihedral_style command before reading a data file that
-defines Dihedral Coeffs.</dd>
-<dt><em>Must define dihedral_style before EndBondTorsion Coeffs</em></dt>
-<dd>Must use a dihedral_style command before reading a data file that
-defines EndBondTorsion Coeffs.</dd>
-<dt><em>Must define dihedral_style before MiddleBondTorsion Coeffs</em></dt>
-<dd>Must use a dihedral_style command before reading a data file that
-defines MiddleBondTorsion Coeffs.</dd>
-<dt><em>Must define improper_style before AngleAngle Coeffs</em></dt>
-<dd>Must use an improper_style command before reading a data file that
-defines AngleAngle Coeffs.</dd>
-<dt><em>Must define improper_style before Improper Coeffs</em></dt>
-<dd>Must use an improper_style command before reading a data file that
-defines Improper Coeffs.</dd>
-<dt><em>Must define pair_style before Pair Coeffs</em></dt>
-<dd>Must use a pair_style command before reading a data file that defines
-Pair Coeffs.</dd>
-<dt><em>Must define pair_style before PairIJ Coeffs</em></dt>
-<dd>Must use a pair_style command before reading a data file that defines
-PairIJ Coeffs.</dd>
-<dt><em>Must have more than one processor partition to temper</em></dt>
-<dd>Cannot use the temper command with only one processor partition.  Use
-the -partition command-line option.</dd>
-<dt><em>Must read Atoms before Angles</em></dt>
-<dd>The Atoms section of a data file must come before an Angles section.</dd>
-<dt><em>Must read Atoms before Bodies</em></dt>
-<dd>The Atoms section of a data file must come before a Bodies section.</dd>
-<dt><em>Must read Atoms before Bonds</em></dt>
-<dd>The Atoms section of a data file must come before a Bonds section.</dd>
-<dt><em>Must read Atoms before Dihedrals</em></dt>
-<dd>The Atoms section of a data file must come before a Dihedrals section.</dd>
-<dt><em>Must read Atoms before Ellipsoids</em></dt>
-<dd>The Atoms section of a data file must come before a Ellipsoids
-section.</dd>
-<dt><em>Must read Atoms before Impropers</em></dt>
-<dd>The Atoms section of a data file must come before an Impropers
-section.</dd>
-<dt><em>Must read Atoms before Lines</em></dt>
-<dd>The Atoms section of a data file must come before a Lines section.</dd>
-<dt><em>Must read Atoms before Triangles</em></dt>
-<dd>The Atoms section of a data file must come before a Triangles section.</dd>
-<dt><em>Must read Atoms before Velocities</em></dt>
-<dd>The Atoms section of a data file must come before a Velocities
-section.</dd>
-<dt><em>Must set both respa inner and outer</em></dt>
-<dd>Cannot use just the inner or outer option with respa without using the
-other.</dd>
-<dt><em>Must set number of threads via package omp command</em></dt>
-<dd>Because you are using the USER-OMP package, set the number of threads
-via its settings, not by the pair_style snap nthreads setting.</dd>
-<dt><em>Must shrink-wrap piston boundary</em></dt>
-<dd>The boundary style of the face where the piston is applied must be of
-type s (shrink-wrapped).</dd>
-<dt><em>Must specify a region in fix deposit</em></dt>
-<dd>The region keyword must be specified with this fix.</dd>
-<dt><em>Must specify a region in fix pour</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Must specify at least 2 types in fix atom/swap command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Must use &#8216;kspace_modify pressure/scalar no&#8217; for rRESPA with kspace_style MSM</em></dt>
-<dd>The kspace scalar pressure option cannot (yet) be used with rRESPA.</dd>
-<dt><em>Must use &#8216;kspace_modify pressure/scalar no&#8217; for tensor components with kspace_style msm</em></dt>
-<dd>Otherwise MSM will compute only a scalar pressure.  See the kspace_modify
-command for details on this setting.</dd>
-<dt><em>Must use &#8216;kspace_modify pressure/scalar no&#8217; to obtain per-atom virial with kspace_style MSM</em></dt>
-<dd>The kspace scalar pressure option cannot be used to obtain per-atom virial.</dd>
-<dt><em>Must use &#8216;kspace_modify pressure/scalar no&#8217; with GPU MSM Pair styles</em></dt>
-<dd>The kspace scalar pressure option is not (yet) compatible with GPU MSM Pair styles.</dd>
-<dt><em>Must use &#8216;kspace_modify pressure/scalar no&#8217; with kspace_style msm/cg</em></dt>
-<dd>The kspace scalar pressure option is not compatible with kspace_style msm/cg.</dd>
-<dt><em>Must use -in switch with multiple partitions</em></dt>
-<dd>A multi-partition simulation cannot read the input script from stdin.
-The -in command-line option must be used to specify a file.</dd>
-<dt><em>Must use a block or cylinder region with fix pour</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Must use a block region with fix pour for 2d simulations</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Must use a bond style with TIP4P potential</em></dt>
-<dd>TIP4P potentials assume bond lengths in water are constrained
-by a fix shake command.</dd>
-<dt><em>Must use a molecular atom style with fix poems molecule</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Must use a z-axis cylinder region with fix pour</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Must use an angle style with TIP4P potential</em></dt>
-<dd>TIP4P potentials assume angles in water are constrained by a fix shake
-command.</dd>
-<dt><em>Must use atom map style array with Kokkos</em></dt>
-<dd>See the atom_modify map command.</dd>
-<dt><em>Must use atom style with molecule IDs with fix bond/swap</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Must use pair_style comb or comb3 with fix qeq/comb</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Must use variable energy with fix addforce</em></dt>
-<dd>Must define an energy vartiable when applyting a dynamic
-force during minimization.</dd>
-<dt><em>Must use variable energy with fix efield</em></dt>
-<dd>You must define an energy when performing a minimization with a
-variable E-field.</dd>
-<dt><em>NEB command before simulation box is defined</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>NEB requires damped dynamics minimizer</em></dt>
-<dd>Use a different minimization style.</dd>
-<dt><em>NEB requires use of fix neb</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>NL ramp in wall/piston only implemented in zlo for now</em></dt>
-<dd>The ramp keyword can only be used for piston applied to face zlo.</dd>
-<dt><em>Need ntypes-1 delta_mu values in fix atom/swap command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Needed bonus data not in data file</em></dt>
-<dd>Some atom styles require bonus data.  See the read_data doc page for
-details.</dd>
-<dt><em>Needed molecular topology not in data file</em></dt>
-<dd>The header of the data file indicated bonds, angles, etc would be
-included, but they are not present.</dd>
-<dt><em>Neigh_modify exclude molecule requires atom attribute molecule</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Neigh_modify include group != atom_modify first group</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Neighbor delay must be 0 or multiple of every setting</em></dt>
-<dd>The delay and every parameters set via the neigh_modify command are
+values. 
+
+<DT><I>More than one fix deform</I> 
+
+<DD>Only one fix deform can be defined at a time. 
+
+<DT><I>More than one fix freeze</I> 
+
+<DD>Only one of these fixes can be defined, since the granular pair
+potentials access it. 
+
+<DT><I>More than one fix shake</I> 
+
+<DD>Only one fix shake can be defined. 
+
+<DT><I>Must define angle_style before Angle Coeffs</I> 
+
+<DD>Must use an angle_style command before reading a data file that
+defines Angle Coeffs. 
+
+<DT><I>Must define angle_style before BondAngle Coeffs</I> 
+
+<DD>Must use an angle_style command before reading a data file that
+defines Angle Coeffs. 
+
+<DT><I>Must define angle_style before BondBond Coeffs</I> 
+
+<DD>Must use an angle_style command before reading a data file that
+defines Angle Coeffs. 
+
+<DT><I>Must define bond_style before Bond Coeffs</I> 
+
+<DD>Must use a bond_style command before reading a data file that
+defines Bond Coeffs. 
+
+<DT><I>Must define dihedral_style before AngleAngleTorsion Coeffs</I> 
+
+<DD>Must use a dihedral_style command before reading a data file that
+defines AngleAngleTorsion Coeffs. 
+
+<DT><I>Must define dihedral_style before AngleTorsion Coeffs</I> 
+
+<DD>Must use a dihedral_style command before reading a data file that
+defines AngleTorsion Coeffs. 
+
+<DT><I>Must define dihedral_style before BondBond13 Coeffs</I> 
+
+<DD>Must use a dihedral_style command before reading a data file that
+defines BondBond13 Coeffs. 
+
+<DT><I>Must define dihedral_style before Dihedral Coeffs</I> 
+
+<DD>Must use a dihedral_style command before reading a data file that
+defines Dihedral Coeffs. 
+
+<DT><I>Must define dihedral_style before EndBondTorsion Coeffs</I> 
+
+<DD>Must use a dihedral_style command before reading a data file that
+defines EndBondTorsion Coeffs. 
+
+<DT><I>Must define dihedral_style before MiddleBondTorsion Coeffs</I> 
+
+<DD>Must use a dihedral_style command before reading a data file that
+defines MiddleBondTorsion Coeffs. 
+
+<DT><I>Must define improper_style before AngleAngle Coeffs</I> 
+
+<DD>Must use an improper_style command before reading a data file that
+defines AngleAngle Coeffs. 
+
+<DT><I>Must define improper_style before Improper Coeffs</I> 
+
+<DD>Must use an improper_style command before reading a data file that
+defines Improper Coeffs. 
+
+<DT><I>Must define pair_style before Pair Coeffs</I> 
+
+<DD>Must use a pair_style command before reading a data file that defines
+Pair Coeffs. 
+
+<DT><I>Must define pair_style before PairIJ Coeffs</I> 
+
+<DD>Must use a pair_style command before reading a data file that defines
+PairIJ Coeffs. 
+
+<DT><I>Must have more than one processor partition to temper</I> 
+
+<DD>Cannot use the temper command with only one processor partition.  Use
+the -partition command-line option. 
+
+<DT><I>Must read Atoms before Angles</I> 
+
+<DD>The Atoms section of a data file must come before an Angles section. 
+
+<DT><I>Must read Atoms before Bodies</I> 
+
+<DD>The Atoms section of a data file must come before a Bodies section. 
+
+<DT><I>Must read Atoms before Bonds</I> 
+
+<DD>The Atoms section of a data file must come before a Bonds section. 
+
+<DT><I>Must read Atoms before Dihedrals</I> 
+
+<DD>The Atoms section of a data file must come before a Dihedrals section. 
+
+<DT><I>Must read Atoms before Ellipsoids</I> 
+
+<DD>The Atoms section of a data file must come before a Ellipsoids
+section. 
+
+<DT><I>Must read Atoms before Impropers</I> 
+
+<DD>The Atoms section of a data file must come before an Impropers
+section. 
+
+<DT><I>Must read Atoms before Lines</I> 
+
+<DD>The Atoms section of a data file must come before a Lines section. 
+
+<DT><I>Must read Atoms before Triangles</I> 
+
+<DD>The Atoms section of a data file must come before a Triangles section. 
+
+<DT><I>Must read Atoms before Velocities</I> 
+
+<DD>The Atoms section of a data file must come before a Velocities
+section. 
+
+<DT><I>Must set both respa inner and outer</I> 
+
+<DD>Cannot use just the inner or outer option with respa without using the
+other. 
+
+<DT><I>Must set number of threads via package omp command</I> 
+
+<DD>Because you are using the USER-OMP package, set the number of threads
+via its settings, not by the pair_style snap nthreads setting. 
+
+<DT><I>Must shrink-wrap piston boundary</I> 
+
+<DD>The boundary style of the face where the piston is applied must be of
+type s (shrink-wrapped). 
+
+<DT><I>Must specify a region in fix deposit</I> 
+
+<DD>The region keyword must be specified with this fix. 
+
+<DT><I>Must specify a region in fix pour</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Must specify at least 2 types in fix atom/swap command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Must use 'kspace_modify pressure/scalar no' for rRESPA with kspace_style MSM</I> 
+
+<DD>The kspace scalar pressure option cannot (yet) be used with rRESPA. 
+
+<DT><I>Must use 'kspace_modify pressure/scalar no' for tensor components with kspace_style msm</I> 
+
+<DD>Otherwise MSM will compute only a scalar pressure.  See the kspace_modify
+command for details on this setting. 
+
+<DT><I>Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM</I> 
+
+<DD>The kspace scalar pressure option cannot be used to obtain per-atom virial. 
+
+<DT><I>Must use 'kspace_modify pressure/scalar no' with GPU MSM Pair styles</I> 
+
+<DD>The kspace scalar pressure option is not (yet) compatible with GPU MSM Pair styles. 
+
+<DT><I>Must use 'kspace_modify pressure/scalar no' with kspace_style msm/cg</I> 
+
+<DD>The kspace scalar pressure option is not compatible with kspace_style msm/cg. 
+
+<DT><I>Must use -in switch with multiple partitions</I> 
+
+<DD>A multi-partition simulation cannot read the input script from stdin.
+The -in command-line option must be used to specify a file. 
+
+<DT><I>Must use a block or cylinder region with fix pour</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Must use a block region with fix pour for 2d simulations</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Must use a bond style with TIP4P potential</I> 
+
+<DD>TIP4P potentials assume bond lengths in water are constrained
+by a fix shake command. 
+
+<DT><I>Must use a molecular atom style with fix poems molecule</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Must use a z-axis cylinder region with fix pour</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Must use an angle style with TIP4P potential</I> 
+
+<DD>TIP4P potentials assume angles in water are constrained by a fix shake
+command. 
+
+<DT><I>Must use atom map style array with Kokkos</I> 
+
+<DD>See the atom_modify map command. 
+
+<DT><I>Must use atom style with molecule IDs with fix bond/swap</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Must use pair_style comb or comb3 with fix qeq/comb</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Must use variable energy with fix addforce</I> 
+
+<DD>Must define an energy vartiable when applyting a dynamic
+force during minimization. 
+
+<DT><I>Must use variable energy with fix efield</I> 
+
+<DD>You must define an energy when performing a minimization with a
+variable E-field. 
+
+<DT><I>NEB command before simulation box is defined</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>NEB requires damped dynamics minimizer</I> 
+
+<DD>Use a different minimization style. 
+
+<DT><I>NEB requires use of fix neb</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>NL ramp in wall/piston only implemented in zlo for now</I> 
+
+<DD>The ramp keyword can only be used for piston applied to face zlo. 
+
+<DT><I>Need ntypes-1 delta_mu values in fix atom/swap command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Needed bonus data not in data file</I> 
+
+<DD>Some atom styles require bonus data.  See the read_data doc page for
+details. 
+
+<DT><I>Needed molecular topology not in data file</I> 
+
+<DD>The header of the data file indicated bonds, angles, etc would be
+included, but they are not present. 
+
+<DT><I>Neigh_modify exclude molecule requires atom attribute molecule</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Neigh_modify include group != atom_modify first group</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Neighbor delay must be 0 or multiple of every setting</I> 
+
+<DD>The delay and every parameters set via the neigh_modify command are
 inconsistent.  If the delay setting is non-zero, then it must be a
-multiple of the every setting.</dd>
-<dt><em>Neighbor include group not allowed with ghost neighbors</em></dt>
-<dd>This is a current restriction within LAMMPS.</dd>
-<dt><em>Neighbor list overflow, boost neigh_modify one</em></dt>
-<dd>There are too many neighbors of a single atom.  Use the neigh_modify
+multiple of the every setting. 
+
+<DT><I>Neighbor include group not allowed with ghost neighbors</I> 
+
+<DD>This is a current restriction within LAMMPS. 
+
+<DT><I>Neighbor list overflow, boost neigh_modify one</I> 
+
+<DD>There are too many neighbors of a single atom.  Use the neigh_modify
 command to increase the max number of neighbors allowed for one atom.
-You may also want to boost the page size.</dd>
-<dt><em>Neighbor multi not yet enabled for ghost neighbors</em></dt>
-<dd>This is a current restriction within LAMMPS.</dd>
-<dt><em>Neighbor multi not yet enabled for granular</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Neighbor multi not yet enabled for rRESPA</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Neighbor page size must be &gt;= 10x the one atom setting</em></dt>
-<dd>This is required to prevent wasting too much memory.</dd>
-<dt><em>New atom IDs exceed maximum allowed ID</em></dt>
-<dd>See the setting for tagint in the src/lmptype.h file.</dd>
-<dt><em>New bond exceeded bonds per atom in create_bonds</em></dt>
-<dd>See the read_data command for info on setting the &#8220;extra bond per
-atom&#8221; header value to allow for additional bonds to be formed.</dd>
-<dt><em>New bond exceeded bonds per atom in fix bond/create</em></dt>
-<dd>See the read_data command for info on setting the &#8220;extra bond per
-atom&#8221; header value to allow for additional bonds to be formed.</dd>
-<dt><em>New bond exceeded special list size in fix bond/create</em></dt>
-<dd>See the special_bonds extra command for info on how to leave space in
-the special bonds list to allow for additional bonds to be formed.</dd>
-<dt><em>Newton bond change after simulation box is defined</em></dt>
-<dd>The newton command cannot be used to change the newton bond value
-after a read_data, read_restart, or create_box command.</dd>
-<dt><em>Next command must list all universe and uloop variables</em></dt>
-<dd>This is to insure they stay in sync.</dd>
-<dt><em>No Kspace style defined for compute group/group</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>No OpenMP support compiled in</em></dt>
-<dd>An OpenMP flag is set, but LAMMPS was not built with
-OpenMP support.</dd>
-<dt><em>No angle style is defined for compute angle/local</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>No angles allowed with this atom style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>No atom count in molecule file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>No atoms in data file</em></dt>
-<dd>The header of the data file indicated that atoms would be included,
-but they are not present.</dd>
-<dt><em>No basis atoms in lattice</em></dt>
-<dd>Basis atoms must be defined for lattice style user.</dd>
-<dt><em>No bodies allowed with this atom style</em></dt>
-<dd>Self-explanatory.  Check data file.</dd>
-<dt><em>No bond style is defined for compute bond/local</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>No bonds allowed with this atom style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>No box information in dump. You have to use &#8216;box no&#8217;</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>No dihedral style is defined for compute dihedral/local</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>No dihedrals allowed with this atom style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>No dump custom arguments specified</em></dt>
-<dd>The dump custom command requires that atom quantities be specified to
-output to dump file.</dd>
-<dt><em>No dump local arguments specified</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>No ellipsoids allowed with this atom style</em></dt>
-<dd>Self-explanatory.  Check data file.</dd>
-<dt><em>No fix gravity defined for fix pour</em></dt>
-<dd>Gravity is required to use fix pour.</dd>
-<dt><em>No improper style is defined for compute improper/local</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>No impropers allowed with this atom style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>No input values for fix ave/spatial</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>No lines allowed with this atom style</em></dt>
-<dd>Self-explanatory.  Check data file.</dd>
-<dt><em>No matching element in ADP potential file</em></dt>
-<dd>The ADP potential file does not contain elements that match the
-requested elements.</dd>
-<dt><em>No matching element in EAM potential file</em></dt>
-<dd>The EAM potential file does not contain elements that match the
-requested elements.</dd>
-<dt><em>No molecule topology allowed with atom style template</em></dt>
-<dd>The data file cannot specify the number of bonds, angles, etc,
-because this info if inferred from the molecule templates.</dd>
-<dt><em>No overlap of box and region for create_atoms</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>No pair coul/streitz for fix qeq/slater</em></dt>
-<dd>These commands must be used together.</dd>
-<dt><em>No pair hbond/dreiding coefficients set</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>No pair style defined for compute group/group</em></dt>
-<dd>Cannot calculate group interactions without a pair style defined.</dd>
-<dt><em>No pair style is defined for compute pair/local</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>No pair style is defined for compute property/local</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>No rigid bodies defined</em></dt>
-<dd>The fix specification did not end up defining any rigid bodies.</dd>
-<dt><em>No triangles allowed with this atom style</em></dt>
-<dd>Self-explanatory.  Check data file.</dd>
-<dt><em>Non digit character between brackets in variable</em></dt>
-<dd>Self-explantory.</dd>
-<dt><em>Non integer # of swaps in temper command</em></dt>
-<dd>Swap frequency in temper command must evenly divide the total # of
-timesteps.</dd>
-<dt><em>Non-numeric box dimensions - simulation unstable</em></dt>
-<dd>The box size has apparently blown up.</dd>
-<dt><em>Not all atom IDs are 0</em></dt>
-<dd>Either all atoms IDs must be zero or none of them.</dd>
-<dt><em>Nprocs not a multiple of N for -reorder</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Number of core atoms != number of shell atoms</em></dt>
-<dd>There must be a one-to-one pairing of core and shell atoms.</dd>
-<dt><em>Numeric index is out of bounds</em></dt>
-<dd>A command with an argument that specifies an integer or range of
+You may also want to boost the page size. 
+
+<DT><I>Neighbor multi not yet enabled for ghost neighbors</I> 
+
+<DD>This is a current restriction within LAMMPS. 
+
+<DT><I>Neighbor multi not yet enabled for granular</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Neighbor multi not yet enabled for rRESPA</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Neighbor page size must be >= 10x the one atom setting</I> 
+
+<DD>This is required to prevent wasting too much memory. 
+
+<DT><I>New atom IDs exceed maximum allowed ID</I> 
+
+<DD>See the setting for tagint in the src/lmptype.h file. 
+
+<DT><I>New bond exceeded bonds per atom in create_bonds</I> 
+
+<DD>See the read_data command for info on setting the "extra bond per
+atom" header value to allow for additional bonds to be formed. 
+
+<DT><I>New bond exceeded bonds per atom in fix bond/create</I> 
+
+<DD>See the read_data command for info on setting the "extra bond per
+atom" header value to allow for additional bonds to be formed. 
+
+<DT><I>New bond exceeded special list size in fix bond/create</I> 
+
+<DD>See the special_bonds extra command for info on how to leave space in
+the special bonds list to allow for additional bonds to be formed. 
+
+<DT><I>Newton bond change after simulation box is defined</I> 
+
+<DD>The newton command cannot be used to change the newton bond value
+after a read_data, read_restart, or create_box command. 
+
+<DT><I>Next command must list all universe and uloop variables</I> 
+
+<DD>This is to insure they stay in sync. 
+
+<DT><I>No Kspace style defined for compute group/group</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>No OpenMP support compiled in</I> 
+
+<DD>An OpenMP flag is set, but LAMMPS was not built with
+OpenMP support. 
+
+<DT><I>No angle style is defined for compute angle/local</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>No angles allowed with this atom style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>No atom count in molecule file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>No atoms in data file</I> 
+
+<DD>The header of the data file indicated that atoms would be included,
+but they are not present. 
+
+<DT><I>No basis atoms in lattice</I> 
+
+<DD>Basis atoms must be defined for lattice style user. 
+
+<DT><I>No bodies allowed with this atom style</I> 
+
+<DD>Self-explanatory.  Check data file. 
+
+<DT><I>No bond style is defined for compute bond/local</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>No bonds allowed with this atom style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>No box information in dump. You have to use 'box no'</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>No dihedral style is defined for compute dihedral/local</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>No dihedrals allowed with this atom style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>No dump custom arguments specified</I> 
+
+<DD>The dump custom command requires that atom quantities be specified to
+output to dump file. 
+
+<DT><I>No dump local arguments specified</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>No ellipsoids allowed with this atom style</I> 
+
+<DD>Self-explanatory.  Check data file. 
+
+<DT><I>No fix gravity defined for fix pour</I> 
+
+<DD>Gravity is required to use fix pour. 
+
+<DT><I>No improper style is defined for compute improper/local</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>No impropers allowed with this atom style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>No input values for fix ave/spatial</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>No lines allowed with this atom style</I> 
+
+<DD>Self-explanatory.  Check data file. 
+
+<DT><I>No matching element in ADP potential file</I> 
+
+<DD>The ADP potential file does not contain elements that match the
+requested elements. 
+
+<DT><I>No matching element in EAM potential file</I> 
+
+<DD>The EAM potential file does not contain elements that match the
+requested elements. 
+
+<DT><I>No molecule topology allowed with atom style template</I> 
+
+<DD>The data file cannot specify the number of bonds, angles, etc,
+because this info if inferred from the molecule templates. 
+
+<DT><I>No overlap of box and region for create_atoms</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>No pair coul/streitz for fix qeq/slater</I> 
+
+<DD>These commands must be used together. 
+
+<DT><I>No pair hbond/dreiding coefficients set</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>No pair style defined for compute group/group</I> 
+
+<DD>Cannot calculate group interactions without a pair style defined. 
+
+<DT><I>No pair style is defined for compute pair/local</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>No pair style is defined for compute property/local</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>No rigid bodies defined</I> 
+
+<DD>The fix specification did not end up defining any rigid bodies. 
+
+<DT><I>No triangles allowed with this atom style</I> 
+
+<DD>Self-explanatory.  Check data file. 
+
+<DT><I>Non digit character between brackets in variable</I> 
+
+<DD>Self-explantory. 
+
+<DT><I>Non integer # of swaps in temper command</I> 
+
+<DD>Swap frequency in temper command must evenly divide the total # of
+timesteps. 
+
+<DT><I>Non-numeric box dimensions - simulation unstable</I> 
+
+<DD>The box size has apparently blown up. 
+
+<DT><I>Not all atom IDs are 0</I> 
+
+<DD>Either all atoms IDs must be zero or none of them. 
+
+<DT><I>Nprocs not a multiple of N for -reorder</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Number of core atoms != number of shell atoms</I> 
+
+<DD>There must be a one-to-one pairing of core and shell atoms. 
+
+<DT><I>Numeric index is out of bounds</I> 
+
+<DD>A command with an argument that specifies an integer or range of
 integers is using a value that is less than 1 or greater than the
-maximum allowed limit.</dd>
-<dt><em>One or more atoms belong to multiple rigid bodies</em></dt>
-<dd>Two or more rigid bodies defined by the fix rigid command cannot
-contain the same atom.</dd>
-<dt><em>One or zero atoms in rigid body</em></dt>
-<dd>Any rigid body defined by the fix rigid command must contain 2 or more
-atoms.</dd>
-<dt><em>Only 2 types allowed when not using semi-grand in fix atom/swap command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Only one cut-off allowed when requesting all long</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Only one cutoff allowed when requesting all long</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Only zhi currently implemented for fix append/atoms</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Out of range atoms - cannot compute MSM</em></dt>
-<dd>One or more atoms are attempting to map their charge to a MSM grid point
+maximum allowed limit. 
+
+<DT><I>One or more atoms belong to multiple rigid bodies</I> 
+
+<DD>Two or more rigid bodies defined by the fix rigid command cannot
+contain the same atom. 
+
+<DT><I>One or zero atoms in rigid body</I> 
+
+<DD>Any rigid body defined by the fix rigid command must contain 2 or more
+atoms. 
+
+<DT><I>Only 2 types allowed when not using semi-grand in fix atom/swap command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Only one cut-off allowed when requesting all long</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Only one cutoff allowed when requesting all long</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Only zhi currently implemented for fix append/atoms</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Out of range atoms - cannot compute MSM</I> 
+
+<DD>One or more atoms are attempting to map their charge to a MSM grid point 
 that is not owned by a processor.  This is likely for one of two
 reasons, both of them bad.  First, it may mean that an atom near the
-boundary of a processor&#8217;s sub-domain has moved more than 1/2 the
-<a class="reference internal" href="neighbor.html"><em>neighbor skin distance</em></a> without neighbor lists being
+boundary of a processor's sub-domain has moved more than 1/2 the
+<A HREF = "neighbor.html">neighbor skin distance</A> without neighbor lists being
 rebuilt and atoms being migrated to new processors.  This also means
 you may be missing pairwise interactions that need to be computed.
 The solution is to change the re-neighboring criteria via the
-<a class="reference external" href="neigh_modify">neigh_modify</a> command.  The safest settings are &#8220;delay 0
-every 1 check yes&#8221;.  Second, it may mean that an atom has moved far
-outside a processor&#8217;s sub-domain or even the entire simulation box.
+<A HREF = "neigh_modify">neigh_modify</A> command.  The safest settings are "delay 0
+every 1 check yes".  Second, it may mean that an atom has moved far
+outside a processor's sub-domain or even the entire simulation box.
 This indicates bad physics, e.g. due to highly overlapping atoms, too
-large a timestep, etc.</dd>
-<dt><em>Out of range atoms - cannot compute PPPM</em></dt>
-<dd>One or more atoms are attempting to map their charge to a PPPM grid
+large a timestep, etc. 
+
+<DT><I>Out of range atoms - cannot compute PPPM</I> 
+
+<DD>One or more atoms are attempting to map their charge to a PPPM grid
 point that is not owned by a processor.  This is likely for one of two
 reasons, both of them bad.  First, it may mean that an atom near the
-boundary of a processor&#8217;s sub-domain has moved more than 1/2 the
-<a class="reference internal" href="neighbor.html"><em>neighbor skin distance</em></a> without neighbor lists being
+boundary of a processor's sub-domain has moved more than 1/2 the
+<A HREF = "neighbor.html">neighbor skin distance</A> without neighbor lists being
 rebuilt and atoms being migrated to new processors.  This also means
 you may be missing pairwise interactions that need to be computed.
 The solution is to change the re-neighboring criteria via the
-<a class="reference external" href="neigh_modify">neigh_modify</a> command.  The safest settings are &#8220;delay 0
-every 1 check yes&#8221;.  Second, it may mean that an atom has moved far
-outside a processor&#8217;s sub-domain or even the entire simulation box.
+<A HREF = "neigh_modify">neigh_modify</A> command.  The safest settings are "delay 0
+every 1 check yes".  Second, it may mean that an atom has moved far
+outside a processor's sub-domain or even the entire simulation box.
 This indicates bad physics, e.g. due to highly overlapping atoms, too
-large a timestep, etc.</dd>
-<dt><em>Out of range atoms - cannot compute PPPMDisp</em></dt>
-<dd>One or more atoms are attempting to map their charge to a PPPM grid
+large a timestep, etc. 
+
+<DT><I>Out of range atoms - cannot compute PPPMDisp</I> 
+
+<DD>One or more atoms are attempting to map their charge to a PPPM grid
 point that is not owned by a processor.  This is likely for one of two
 reasons, both of them bad.  First, it may mean that an atom near the
-boundary of a processor&#8217;s sub-domain has moved more than 1/2 the
-<a class="reference internal" href="neighbor.html"><em>neighbor skin distance</em></a> without neighbor lists being
+boundary of a processor's sub-domain has moved more than 1/2 the
+<A HREF = "neighbor.html">neighbor skin distance</A> without neighbor lists being
 rebuilt and atoms being migrated to new processors.  This also means
 you may be missing pairwise interactions that need to be computed.
 The solution is to change the re-neighboring criteria via the
-<a class="reference external" href="neigh_modify">neigh_modify</a> command.  The safest settings are &#8220;delay 0
-every 1 check yes&#8221;.  Second, it may mean that an atom has moved far
-outside a processor&#8217;s sub-domain or even the entire simulation box.
+<A HREF = "neigh_modify">neigh_modify</A> command.  The safest settings are "delay 0
+every 1 check yes".  Second, it may mean that an atom has moved far
+outside a processor's sub-domain or even the entire simulation box.
 This indicates bad physics, e.g. due to highly overlapping atoms, too
-large a timestep, etc.</dd>
-<dt><em>Overflow of allocated fix vector storage</em></dt>
-<dd>This should not normally happen if the fix correctly calculated
-how long the vector will grow to.  Contact the developers.</dd>
-<dt><em>Overlapping large/large in pair colloid</em></dt>
-<dd>This potential is infinite when there is an overlap.</dd>
-<dt><em>Overlapping small/large in pair colloid</em></dt>
-<dd>This potential is infinite when there is an overlap.</dd>
-<dt><em>POEMS fix must come before NPT/NPH fix</em></dt>
-<dd>NPT/NPH fix must be defined in input script after all poems fixes,
-else the fix contribution to the pressure virial is incorrect.</dd>
-<dt><em>PPPM can only currently be used with comm_style brick</em></dt>
-<dd>This is a current restriction in LAMMPS.</dd>
-<dt><em>PPPM grid is too large</em></dt>
-<dd>The global PPPM grid is larger than OFFSET in one or more dimensions.
+large a timestep, etc. 
+
+<DT><I>Overflow of allocated fix vector storage</I> 
+
+<DD>This should not normally happen if the fix correctly calculated
+how long the vector will grow to.  Contact the developers. 
+
+<DT><I>Overlapping large/large in pair colloid</I> 
+
+<DD>This potential is infinite when there is an overlap. 
+
+<DT><I>Overlapping small/large in pair colloid</I> 
+
+<DD>This potential is infinite when there is an overlap. 
+
+<DT><I>POEMS fix must come before NPT/NPH fix</I> 
+
+<DD>NPT/NPH fix must be defined in input script after all poems fixes,
+else the fix contribution to the pressure virial is incorrect. 
+
+<DT><I>PPPM can only currently be used with comm_style brick</I> 
+
+<DD>This is a current restriction in LAMMPS. 
+
+<DT><I>PPPM grid is too large</I> 
+
+<DD>The global PPPM grid is larger than OFFSET in one or more dimensions.
 OFFSET is currently set to 4096.  You likely need to decrease the
-requested accuracy.</dd>
-<dt><em>PPPM grid stencil extends beyond nearest neighbor processor</em></dt>
-<dd>This is not allowed if the kspace_modify overlap setting is no.</dd>
-<dt><em>PPPM order &lt; minimum allowed order</em></dt>
-<dd>The default minimum order is 2.  This can be reset by the
-kspace_modify minorder command.</dd>
-<dt><em>PPPM order cannot be &lt; 2 or &gt; than %d</em></dt>
-<dd>This is a limitation of the PPPM implementation in LAMMPS.</dd>
-<dt><em>PPPMDisp Coulomb grid is too large</em></dt>
-<dd>The global PPPM grid is larger than OFFSET in one or more dimensions.
+requested accuracy. 
+
+<DT><I>PPPM grid stencil extends beyond nearest neighbor processor</I> 
+
+<DD>This is not allowed if the kspace_modify overlap setting is no. 
+
+<DT><I>PPPM order < minimum allowed order</I> 
+
+<DD>The default minimum order is 2.  This can be reset by the
+kspace_modify minorder command. 
+
+<DT><I>PPPM order cannot be < 2 or > than %d</I> 
+
+<DD>This is a limitation of the PPPM implementation in LAMMPS. 
+
+<DT><I>PPPMDisp Coulomb grid is too large</I> 
+
+<DD>The global PPPM grid is larger than OFFSET in one or more dimensions.
 OFFSET is currently set to 4096.  You likely need to decrease the
-requested accuracy.</dd>
-<dt><em>PPPMDisp Dispersion grid is too large</em></dt>
-<dd>The global PPPM grid is larger than OFFSET in one or more dimensions.
+requested accuracy. 
+
+<DT><I>PPPMDisp Dispersion grid is too large</I> 
+
+<DD>The global PPPM grid is larger than OFFSET in one or more dimensions.
 OFFSET is currently set to 4096.  You likely need to decrease the
-requested accuracy.</dd>
-<dt><em>PPPMDisp can only currently be used with comm_style brick</em></dt>
-<dd>This is a current restriction in LAMMPS.</dd>
-<dt><em>PPPMDisp coulomb order cannot be greater than %d</em></dt>
-<dd>This is a limitation of the PPPM implementation in LAMMPS.</dd>
-<dt><em>PPPMDisp used but no parameters set, for further information please see the pppm/disp documentation</em></dt>
-<dd>An efficient and accurate usage of the pppm/disp requires settings via the kspace_modify command. Please see the pppm/disp documentation for further instructions.</dd>
-<dt><em>PRD command before simulation box is defined</em></dt>
-<dd>The prd command cannot be used before a read_data,
-read_restart, or create_box command.</dd>
-<dt><em>PRD nsteps must be multiple of t_event</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>PRD t_corr must be multiple of t_event</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Package command after simulation box is defined</em></dt>
-<dd>The package command cannot be used afer a read_data, read_restart, or
-create_box command.</dd>
-<dt><em>Package cuda command without USER-CUDA package enabled</em></dt>
-<dd>The USER-CUDA package must be installed via &#8220;make yes-user-cuda&#8221;
-before LAMMPS is built, and the &#8220;-c on&#8221; must be used to enable the
-package.</dd>
-<dt><em>Package gpu command without GPU package installed</em></dt>
-<dd>The GPU package must be installed via &#8220;make yes-gpu&#8221; before LAMMPS is
-built.</dd>
-<dt><em>Package intel command without USER-INTEL package installed</em></dt>
-<dd>The USER-INTEL package must be installed via &#8220;make yes-user-intel&#8221;
-before LAMMPS is built.</dd>
-<dt><em>Package kokkos command without KOKKOS package enabled</em></dt>
-<dd>The KOKKOS package must be installed via &#8220;make yes-kokkos&#8221; before
-LAMMPS is built, and the &#8220;-k on&#8221; must be used to enable the package.</dd>
-<dt><em>Package omp command without USER-OMP package installed</em></dt>
-<dd>The USER-OMP package must be installed via &#8220;make yes-user-omp&#8221; before
-LAMMPS is built.</dd>
-<dt><em>Pair body requires atom style body</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair body requires body style nparticle</em></dt>
-<dd>This pair style is specific to the nparticle body style.</dd>
-<dt><em>Pair brownian requires atom style sphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair brownian requires extended particles</em></dt>
-<dd>One of the particles has radius 0.0.</dd>
-<dt><em>Pair brownian requires monodisperse particles</em></dt>
-<dd>All particles must be the same finite size.</dd>
-<dt><em>Pair brownian/poly requires atom style sphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair brownian/poly requires extended particles</em></dt>
-<dd>One of the particles has radius 0.0.</dd>
-<dt><em>Pair brownian/poly requires newton pair off</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair coeff for hybrid has invalid style</em></dt>
-<dd>Style in pair coeff must have been listed in pair_style command.</dd>
-<dt><em>Pair coul/wolf requires atom attribute q</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Pair cutoff &lt; Respa interior cutoff</em></dt>
-<dd>One or more pairwise cutoffs are too short to use with the specified
-rRESPA cutoffs.</dd>
-<dt><em>Pair dipole/cut requires atom attributes q, mu, torque</em></dt>
-<dd>The atom style defined does not have these attributes.</dd>
-<dt><em>Pair dipole/cut/gpu requires atom attributes q, mu, torque</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Pair dipole/long requires atom attributes q, mu, torque</em></dt>
-<dd>The atom style defined does not have these attributes.</dd>
-<dt><em>Pair distance &lt; table inner cutoff</em></dt>
-<dd>Two atoms are closer together than the pairwise table allows.</dd>
-<dt><em>Pair distance &gt; table outer cutoff</em></dt>
-<dd>Two atoms are further apart than the pairwise table allows.</dd>
-<dt><em>Pair dpd requires ghost atoms store velocity</em></dt>
-<dd>Use the comm_modify vel yes command to enable this.</dd>
-<dt><em>Pair gayberne epsilon a,b,c coeffs are not all set</em></dt>
-<dd>Each atom type involved in pair_style gayberne must
-have these 3 coefficients set at least once.</dd>
-<dt><em>Pair gayberne requires atom style ellipsoid</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair gayberne requires atoms with same type have same shape</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair gayberne/gpu requires atom style ellipsoid</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair gayberne/gpu requires atoms with same type have same shape</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair granular requires atom style sphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair granular requires ghost atoms store velocity</em></dt>
-<dd>Use the comm_modify vel yes command to enable this.</dd>
-<dt><em>Pair granular with shear history requires newton pair off</em></dt>
-<dd>This is a current restriction of the implementation of pair
-granular styles with history.</dd>
-<dt><em>Pair hybrid sub-style does not support single call</em></dt>
-<dd>You are attempting to invoke a single() call on a pair style
-that doesn&#8217;t support it.</dd>
-<dt><em>Pair hybrid sub-style is not used</em></dt>
-<dd>No pair_coeff command used a sub-style specified in the pair_style
-command.</dd>
-<dt><em>Pair inner cutoff &lt; Respa interior cutoff</em></dt>
-<dd>One or more pairwise cutoffs are too short to use with the specified
-rRESPA cutoffs.</dd>
-<dt><em>Pair inner cutoff &gt;= Pair outer cutoff</em></dt>
-<dd>The specified cutoffs for the pair style are inconsistent.</dd>
-<dt><em>Pair line/lj requires atom style line</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair lj/long/dipole/long requires atom attributes mu, torque</em></dt>
-<dd>The atom style defined does not have these attributes.</dd>
-<dt><em>Pair lubricate requires atom style sphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair lubricate requires ghost atoms store velocity</em></dt>
-<dd>Use the comm_modify vel yes command to enable this.</dd>
-<dt><em>Pair lubricate requires monodisperse particles</em></dt>
-<dd>All particles must be the same finite size.</dd>
-<dt><em>Pair lubricate/poly requires atom style sphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair lubricate/poly requires extended particles</em></dt>
-<dd>One of the particles has radius 0.0.</dd>
-<dt><em>Pair lubricate/poly requires ghost atoms store velocity</em></dt>
-<dd>Use the comm_modify vel yes command to enable this.</dd>
-<dt><em>Pair lubricate/poly requires newton pair off</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair lubricateU requires atom style sphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair lubricateU requires ghost atoms store velocity</em></dt>
-<dd>Use the comm_modify vel yes command to enable this.</dd>
-<dt><em>Pair lubricateU requires monodisperse particles</em></dt>
-<dd>All particles must be the same finite size.</dd>
-<dt><em>Pair lubricateU/poly requires ghost atoms store velocity</em></dt>
-<dd>Use the comm_modify vel yes command to enable this.</dd>
-<dt><em>Pair lubricateU/poly requires newton pair off</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair peri lattice is not identical in x, y, and z</em></dt>
-<dd>The lattice defined by the lattice command must be cubic.</dd>
-<dt><em>Pair peri requires a lattice be defined</em></dt>
-<dd>Use the lattice command for this purpose.</dd>
-<dt><em>Pair peri requires an atom map, see atom_modify</em></dt>
-<dd>Even for atomic systems, an atom map is required to find Peridynamic
-bonds.  Use the atom_modify command to define one.</dd>
-<dt><em>Pair resquared epsilon a,b,c coeffs are not all set</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair resquared epsilon and sigma coeffs are not all set</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair resquared requires atom style ellipsoid</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair resquared requires atoms with same type have same shape</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair resquared/gpu requires atom style ellipsoid</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair resquared/gpu requires atoms with same type have same shape</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair style AIREBO requires atom IDs</em></dt>
-<dd>This is a requirement to use the AIREBO potential.</dd>
-<dt><em>Pair style AIREBO requires newton pair on</em></dt>
-<dd>See the newton command.  This is a restriction to use the AIREBO
-potential.</dd>
-<dt><em>Pair style BOP requires atom IDs</em></dt>
-<dd>This is a requirement to use the BOP potential.</dd>
-<dt><em>Pair style BOP requires newton pair on</em></dt>
-<dd>See the newton command.  This is a restriction to use the BOP
-potential.</dd>
-<dt><em>Pair style COMB requires atom IDs</em></dt>
-<dd>This is a requirement to use the AIREBO potential.</dd>
-<dt><em>Pair style COMB requires atom attribute q</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair style COMB requires newton pair on</em></dt>
-<dd>See the newton command.  This is a restriction to use the COMB
-potential.</dd>
-<dt><em>Pair style COMB3 requires atom IDs</em></dt>
-<dd>This is a requirement to use the COMB3 potential.</dd>
-<dt><em>Pair style COMB3 requires atom attribute q</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair style COMB3 requires newton pair on</em></dt>
-<dd>See the newton command.  This is a restriction to use the COMB3
-potential.</dd>
-<dt><em>Pair style LCBOP requires atom IDs</em></dt>
-<dd>This is a requirement to use the LCBOP potential.</dd>
-<dt><em>Pair style LCBOP requires newton pair on</em></dt>
-<dd>See the newton command.  This is a restriction to use the Tersoff
-potential.</dd>
-<dt><em>Pair style MEAM requires newton pair on</em></dt>
-<dd>See the newton command.  This is a restriction to use the MEAM
-potential.</dd>
-<dt><em>Pair style SNAP requires newton pair on</em></dt>
-<dd>See the newton command.  This is a restriction to use the SNAP
-potential.</dd>
-<dt><em>Pair style Stillinger-Weber requires atom IDs</em></dt>
-<dd>This is a requirement to use the SW potential.</dd>
-<dt><em>Pair style Stillinger-Weber requires newton pair on</em></dt>
-<dd>See the newton command.  This is a restriction to use the SW
-potential.</dd>
-<dt><em>Pair style Tersoff requires atom IDs</em></dt>
-<dd>This is a requirement to use the Tersoff potential.</dd>
-<dt><em>Pair style Tersoff requires newton pair on</em></dt>
-<dd>See the newton command.  This is a restriction to use the Tersoff
-potential.</dd>
-<dt><em>Pair style bop requires comm ghost cutoff at least 3x larger than %g</em></dt>
-<dd>Use the communicate ghost command to set this.  See the pair bop
-doc page for more details.</dd>
-<dt><em>Pair style born/coul/long requires atom attribute q</em></dt>
-<dd>An atom style that defines this attribute must be used.</dd>
-<dt><em>Pair style born/coul/long/gpu requires atom attribute q</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Pair style born/coul/wolf requires atom attribute q</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Pair style buck/coul/cut requires atom attribute q</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Pair style buck/coul/long requires atom attribute q</em></dt>
-<dd>The atom style defined does not have these attributes.</dd>
-<dt><em>Pair style buck/coul/long/gpu requires atom attribute q</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Pair style buck/long/coul/long requires atom attribute q</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Pair style coul/cut requires atom attribute q</em></dt>
-<dd>The atom style defined does not have these attributes.</dd>
-<dt><em>Pair style coul/cut/gpu requires atom attribute q</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Pair style coul/debye/gpu requires atom attribute q</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Pair style coul/dsf requires atom attribute q</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Pair style coul/dsf/gpu requires atom attribute q</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Pair style coul/long/gpu requires atom attribute q</em></dt>
-<dd>The atom style defined does not have these attributes.</dd>
-<dt><em>Pair style coul/streitz requires atom attribute q</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair style does not have extra field requested by compute pair/local</em></dt>
-<dd>The pair style does not support the pN value requested by the compute
-pair/local command.</dd>
-<dt><em>Pair style does not support bond_style quartic</em></dt>
-<dd>The pair style does not have a single() function, so it can
-not be invoked by bond_style quartic.</dd>
-<dt><em>Pair style does not support compute group/group</em></dt>
-<dd>The pair_style does not have a single() function, so it cannot be
-invokded by the compute group/group command.</dd>
-<dt><em>Pair style does not support compute pair/local</em></dt>
-<dd>The pair style does not have a single() function, so it can
-not be invoked by compute pair/local.</dd>
-<dt><em>Pair style does not support compute property/local</em></dt>
-<dd>The pair style does not have a single() function, so it can
-not be invoked by fix bond/swap.</dd>
-<dt><em>Pair style does not support fix bond/swap</em></dt>
-<dd>The pair style does not have a single() function, so it can
-not be invoked by fix bond/swap.</dd>
-<dt><em>Pair style does not support pair_write</em></dt>
-<dd>The pair style does not have a single() function, so it can
-not be invoked by pair write.</dd>
-<dt><em>Pair style does not support rRESPA inner/middle/outer</em></dt>
-<dd>You are attempting to use rRESPA options with a pair style that
-does not support them.</dd>
-<dt><em>Pair style granular with history requires atoms have IDs</em></dt>
-<dd>Atoms in the simulation do not have IDs, so history effects
-cannot be tracked by the granular pair potential.</dd>
-<dt><em>Pair style hbond/dreiding requires an atom map, see atom_modify</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair style hbond/dreiding requires atom IDs</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair style hbond/dreiding requires molecular system</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair style hbond/dreiding requires newton pair on</em></dt>
-<dd>See the newton command for details.</dd>
-<dt><em>Pair style hybrid cannot have hybrid as an argument</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair style hybrid cannot have none as an argument</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair style is incompatible with TIP4P KSpace style</em></dt>
-<dd>The pair style does not have the requires TIP4P settings.</dd>
-<dt><em>Pair style lj/charmm/coul/charmm requires atom attribute q</em></dt>
-<dd>The atom style defined does not have these attributes.</dd>
-<dt><em>Pair style lj/charmm/coul/long requires atom attribute q</em></dt>
-<dd>The atom style defined does not have these attributes.</dd>
-<dt><em>Pair style lj/charmm/coul/long/gpu requires atom attribute q</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Pair style lj/class2/coul/cut requires atom attribute q</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Pair style lj/class2/coul/long requires atom attribute q</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Pair style lj/class2/coul/long/gpu requires atom attribute q</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Pair style lj/cut/coul/cut requires atom attribute q</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Pair style lj/cut/coul/cut/gpu requires atom attribute q</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Pair style lj/cut/coul/debye/gpu requires atom attribute q</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Pair style lj/cut/coul/dsf requires atom attribute q</em></dt>
-<dd>The atom style defined does not have these attributes.</dd>
-<dt><em>Pair style lj/cut/coul/dsf/gpu requires atom attribute q</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Pair style lj/cut/coul/long requires atom attribute q</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Pair style lj/cut/coul/long/gpu requires atom attribute q</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Pair style lj/cut/tip4p/cut requires atom IDs</em></dt>
-<dd>This is a requirement to use this potential.</dd>
-<dt><em>Pair style lj/cut/tip4p/cut requires atom attribute q</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Pair style lj/cut/tip4p/cut requires newton pair on</em></dt>
-<dd>See the newton command.  This is a restriction to use this
-potential.</dd>
-<dt><em>Pair style lj/cut/tip4p/long requires atom IDs</em></dt>
-<dd>There are no atom IDs defined in the system and the TIP4P potential
-requires them to find O,H atoms with a water molecule.</dd>
-<dt><em>Pair style lj/cut/tip4p/long requires atom attribute q</em></dt>
-<dd>The atom style defined does not have these attributes.</dd>
-<dt><em>Pair style lj/cut/tip4p/long requires newton pair on</em></dt>
-<dd>This is because the computation of constraint forces within a water
-molecule adds forces to atoms owned by other processors.</dd>
-<dt><em>Pair style lj/gromacs/coul/gromacs requires atom attribute q</em></dt>
-<dd>An atom_style with this attribute is needed.</dd>
-<dt><em>Pair style lj/long/dipole/long does not currently support respa</em></dt>
-<dd>This feature is not yet supported.</dd>
-<dt><em>Pair style lj/long/tip4p/long requires atom IDs</em></dt>
-<dd>There are no atom IDs defined in the system and the TIP4P potential
-requires them to find O,H atoms with a water molecule.</dd>
-<dt><em>Pair style lj/long/tip4p/long requires atom attribute q</em></dt>
-<dd>The atom style defined does not have these attributes.</dd>
-<dt><em>Pair style lj/long/tip4p/long requires newton pair on</em></dt>
-<dd>This is because the computation of constraint forces within a water
-molecule adds forces to atoms owned by other processors.</dd>
-<dt><em>Pair style nb3b/harmonic requires atom IDs</em></dt>
-<dd>This is a requirement to use this potential.</dd>
-<dt><em>Pair style nb3b/harmonic requires newton pair on</em></dt>
-<dd>See the newton command.  This is a restriction to use this potential.</dd>
-<dt><em>Pair style nm/cut/coul/cut requires atom attribute q</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Pair style nm/cut/coul/long requires atom attribute q</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Pair style peri requires atom style peri</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair style reax requires atom IDs</em></dt>
-<dd>This is a requirement to use the ReaxFF potential.</dd>
-<dt><em>Pair style reax requires atom attribute q</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Pair style reax requires newton pair on</em></dt>
-<dd>This is a requirement to use the ReaxFF potential.</dd>
-<dt><em>Pair style requires a KSpace style</em></dt>
-<dd>No kspace style is defined.</dd>
-<dt><em>Pair style requires use of kspace_style ewald/disp</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair style sw/gpu requires atom IDs</em></dt>
-<dd>This is a requirement to use this potential.</dd>
-<dt><em>Pair style sw/gpu requires newton pair off</em></dt>
-<dd>See the newton command.  This is a restriction to use this potential.</dd>
-<dt><em>Pair style tip4p/cut requires atom IDs</em></dt>
-<dd>This is a requirement to use this potential.</dd>
-<dt><em>Pair style tip4p/cut requires atom attribute q</em></dt>
-<dd>The atom style defined does not have this attribute.</dd>
-<dt><em>Pair style tip4p/cut requires newton pair on</em></dt>
-<dd>See the newton command.  This is a restriction to use this potential.</dd>
-<dt><em>Pair style tip4p/long requires atom IDs</em></dt>
-<dd>There are no atom IDs defined in the system and the TIP4P potential
-requires them to find O,H atoms with a water molecule.</dd>
-<dt><em>Pair style tip4p/long requires atom attribute q</em></dt>
-<dd>The atom style defined does not have these attributes.</dd>
-<dt><em>Pair style tip4p/long requires newton pair on</em></dt>
-<dd>This is because the computation of constraint forces within a water
-molecule adds forces to atoms owned by other processors.</dd>
-<dt><em>Pair table cutoffs must all be equal to use with KSpace</em></dt>
-<dd>When using pair style table with a long-range KSpace solver, the
+requested accuracy. 
+
+<DT><I>PPPMDisp can only currently be used with comm_style brick</I> 
+
+<DD>This is a current restriction in LAMMPS. 
+
+<DT><I>PPPMDisp coulomb order cannot be greater than %d</I> 
+
+<DD>This is a limitation of the PPPM implementation in LAMMPS. 
+
+<DT><I>PPPMDisp used but no parameters set, for further information please see the pppm/disp documentation</I> 
+
+<DD>An efficient and accurate usage of the pppm/disp requires settings via the kspace_modify command. Please see the pppm/disp documentation for further instructions. 
+
+<DT><I>PRD command before simulation box is defined</I> 
+
+<DD>The prd command cannot be used before a read_data,
+read_restart, or create_box command. 
+
+<DT><I>PRD nsteps must be multiple of t_event</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>PRD t_corr must be multiple of t_event</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Package command after simulation box is defined</I> 
+
+<DD>The package command cannot be used afer a read_data, read_restart, or
+create_box command. 
+
+<DT><I>Package cuda command without USER-CUDA package enabled</I> 
+
+<DD>The USER-CUDA package must be installed via "make yes-user-cuda"
+before LAMMPS is built, and the "-c on" must be used to enable the
+package. 
+
+<DT><I>Package gpu command without GPU package installed</I> 
+
+<DD>The GPU package must be installed via "make yes-gpu" before LAMMPS is
+built. 
+
+<DT><I>Package intel command without USER-INTEL package installed</I> 
+
+<DD>The USER-INTEL package must be installed via "make yes-user-intel"
+before LAMMPS is built. 
+
+<DT><I>Package kokkos command without KOKKOS package enabled</I> 
+
+<DD>The KOKKOS package must be installed via "make yes-kokkos" before
+LAMMPS is built, and the "-k on" must be used to enable the package. 
+
+<DT><I>Package omp command without USER-OMP package installed</I> 
+
+<DD>The USER-OMP package must be installed via "make yes-user-omp" before
+LAMMPS is built. 
+
+<DT><I>Pair body requires atom style body</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair body requires body style nparticle</I> 
+
+<DD>This pair style is specific to the nparticle body style. 
+
+<DT><I>Pair brownian requires atom style sphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair brownian requires extended particles</I> 
+
+<DD>One of the particles has radius 0.0. 
+
+<DT><I>Pair brownian requires monodisperse particles</I> 
+
+<DD>All particles must be the same finite size. 
+
+<DT><I>Pair brownian/poly requires atom style sphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair brownian/poly requires extended particles</I> 
+
+<DD>One of the particles has radius 0.0. 
+
+<DT><I>Pair brownian/poly requires newton pair off</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair coeff for hybrid has invalid style</I> 
+
+<DD>Style in pair coeff must have been listed in pair_style command. 
+
+<DT><I>Pair coul/wolf requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Pair cutoff < Respa interior cutoff</I> 
+
+<DD>One or more pairwise cutoffs are too short to use with the specified
+rRESPA cutoffs. 
+
+<DT><I>Pair dipole/cut requires atom attributes q, mu, torque</I> 
+
+<DD>The atom style defined does not have these attributes. 
+
+<DT><I>Pair dipole/cut/gpu requires atom attributes q, mu, torque</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Pair dipole/long requires atom attributes q, mu, torque</I> 
+
+<DD>The atom style defined does not have these attributes. 
+
+<DT><I>Pair distance < table inner cutoff</I> 
+
+<DD>Two atoms are closer together than the pairwise table allows. 
+
+<DT><I>Pair distance > table outer cutoff</I> 
+
+<DD>Two atoms are further apart than the pairwise table allows. 
+
+<DT><I>Pair dpd requires ghost atoms store velocity</I> 
+
+<DD>Use the comm_modify vel yes command to enable this. 
+
+<DT><I>Pair gayberne epsilon a,b,c coeffs are not all set</I> 
+
+<DD>Each atom type involved in pair_style gayberne must
+have these 3 coefficients set at least once. 
+
+<DT><I>Pair gayberne requires atom style ellipsoid</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair gayberne requires atoms with same type have same shape</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair gayberne/gpu requires atom style ellipsoid</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair gayberne/gpu requires atoms with same type have same shape</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair granular requires atom style sphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair granular requires ghost atoms store velocity</I> 
+
+<DD>Use the comm_modify vel yes command to enable this. 
+
+<DT><I>Pair granular with shear history requires newton pair off</I> 
+
+<DD>This is a current restriction of the implementation of pair
+granular styles with history. 
+
+<DT><I>Pair hybrid sub-style does not support single call</I> 
+
+<DD>You are attempting to invoke a single() call on a pair style
+that doesn't support it. 
+
+<DT><I>Pair hybrid sub-style is not used</I> 
+
+<DD>No pair_coeff command used a sub-style specified in the pair_style
+command. 
+
+<DT><I>Pair inner cutoff < Respa interior cutoff</I> 
+
+<DD>One or more pairwise cutoffs are too short to use with the specified
+rRESPA cutoffs. 
+
+<DT><I>Pair inner cutoff >= Pair outer cutoff</I> 
+
+<DD>The specified cutoffs for the pair style are inconsistent. 
+
+<DT><I>Pair line/lj requires atom style line</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair lj/long/dipole/long requires atom attributes mu, torque</I> 
+
+<DD>The atom style defined does not have these attributes. 
+
+<DT><I>Pair lubricate requires atom style sphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair lubricate requires ghost atoms store velocity</I> 
+
+<DD>Use the comm_modify vel yes command to enable this. 
+
+<DT><I>Pair lubricate requires monodisperse particles</I> 
+
+<DD>All particles must be the same finite size. 
+
+<DT><I>Pair lubricate/poly requires atom style sphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair lubricate/poly requires extended particles</I> 
+
+<DD>One of the particles has radius 0.0. 
+
+<DT><I>Pair lubricate/poly requires ghost atoms store velocity</I> 
+
+<DD>Use the comm_modify vel yes command to enable this. 
+
+<DT><I>Pair lubricate/poly requires newton pair off</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair lubricateU requires atom style sphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair lubricateU requires ghost atoms store velocity</I> 
+
+<DD>Use the comm_modify vel yes command to enable this. 
+
+<DT><I>Pair lubricateU requires monodisperse particles</I> 
+
+<DD>All particles must be the same finite size. 
+
+<DT><I>Pair lubricateU/poly requires ghost atoms store velocity</I> 
+
+<DD>Use the comm_modify vel yes command to enable this. 
+
+<DT><I>Pair lubricateU/poly requires newton pair off</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair peri lattice is not identical in x, y, and z</I> 
+
+<DD>The lattice defined by the lattice command must be cubic. 
+
+<DT><I>Pair peri requires a lattice be defined</I> 
+
+<DD>Use the lattice command for this purpose. 
+
+<DT><I>Pair peri requires an atom map, see atom_modify</I> 
+
+<DD>Even for atomic systems, an atom map is required to find Peridynamic
+bonds.  Use the atom_modify command to define one. 
+
+<DT><I>Pair resquared epsilon a,b,c coeffs are not all set</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair resquared epsilon and sigma coeffs are not all set</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair resquared requires atom style ellipsoid</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair resquared requires atoms with same type have same shape</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair resquared/gpu requires atom style ellipsoid</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair resquared/gpu requires atoms with same type have same shape</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair style AIREBO requires atom IDs</I> 
+
+<DD>This is a requirement to use the AIREBO potential. 
+
+<DT><I>Pair style AIREBO requires newton pair on</I> 
+
+<DD>See the newton command.  This is a restriction to use the AIREBO
+potential. 
+
+<DT><I>Pair style BOP requires atom IDs</I> 
+
+<DD>This is a requirement to use the BOP potential. 
+
+<DT><I>Pair style BOP requires newton pair on</I> 
+
+<DD>See the newton command.  This is a restriction to use the BOP
+potential. 
+
+<DT><I>Pair style COMB requires atom IDs</I> 
+
+<DD>This is a requirement to use the AIREBO potential. 
+
+<DT><I>Pair style COMB requires atom attribute q</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair style COMB requires newton pair on</I> 
+
+<DD>See the newton command.  This is a restriction to use the COMB
+potential. 
+
+<DT><I>Pair style COMB3 requires atom IDs</I> 
+
+<DD>This is a requirement to use the COMB3 potential. 
+
+<DT><I>Pair style COMB3 requires atom attribute q</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair style COMB3 requires newton pair on</I> 
+
+<DD>See the newton command.  This is a restriction to use the COMB3
+potential. 
+
+<DT><I>Pair style LCBOP requires atom IDs</I> 
+
+<DD>This is a requirement to use the LCBOP potential. 
+
+<DT><I>Pair style LCBOP requires newton pair on</I> 
+
+<DD>See the newton command.  This is a restriction to use the Tersoff
+potential. 
+
+<DT><I>Pair style MEAM requires newton pair on</I> 
+
+<DD>See the newton command.  This is a restriction to use the MEAM
+potential. 
+
+<DT><I>Pair style SNAP requires newton pair on</I> 
+
+<DD>See the newton command.  This is a restriction to use the SNAP
+potential. 
+
+<DT><I>Pair style Stillinger-Weber requires atom IDs</I> 
+
+<DD>This is a requirement to use the SW potential. 
+
+<DT><I>Pair style Stillinger-Weber requires newton pair on</I> 
+
+<DD>See the newton command.  This is a restriction to use the SW
+potential. 
+
+<DT><I>Pair style Tersoff requires atom IDs</I> 
+
+<DD>This is a requirement to use the Tersoff potential. 
+
+<DT><I>Pair style Tersoff requires newton pair on</I> 
+
+<DD>See the newton command.  This is a restriction to use the Tersoff
+potential. 
+
+<DT><I>Pair style bop requires comm ghost cutoff at least 3x larger than %g</I> 
+
+<DD>Use the communicate ghost command to set this.  See the pair bop
+doc page for more details. 
+
+<DT><I>Pair style born/coul/long requires atom attribute q</I> 
+
+<DD>An atom style that defines this attribute must be used. 
+
+<DT><I>Pair style born/coul/long/gpu requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Pair style born/coul/wolf requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Pair style buck/coul/cut requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Pair style buck/coul/long requires atom attribute q</I> 
+
+<DD>The atom style defined does not have these attributes. 
+
+<DT><I>Pair style buck/coul/long/gpu requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Pair style buck/long/coul/long requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Pair style coul/cut requires atom attribute q</I> 
+
+<DD>The atom style defined does not have these attributes. 
+
+<DT><I>Pair style coul/cut/gpu requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Pair style coul/debye/gpu requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Pair style coul/dsf requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Pair style coul/dsf/gpu requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Pair style coul/long/gpu requires atom attribute q</I> 
+
+<DD>The atom style defined does not have these attributes. 
+
+<DT><I>Pair style coul/streitz requires atom attribute q</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair style does not have extra field requested by compute pair/local</I> 
+
+<DD>The pair style does not support the pN value requested by the compute
+pair/local command. 
+
+<DT><I>Pair style does not support bond_style quartic</I> 
+
+<DD>The pair style does not have a single() function, so it can
+not be invoked by bond_style quartic. 
+
+<DT><I>Pair style does not support compute group/group</I> 
+
+<DD>The pair_style does not have a single() function, so it cannot be
+invokded by the compute group/group command. 
+
+<DT><I>Pair style does not support compute pair/local</I> 
+
+<DD>The pair style does not have a single() function, so it can
+not be invoked by compute pair/local. 
+
+<DT><I>Pair style does not support compute property/local</I> 
+
+<DD>The pair style does not have a single() function, so it can
+not be invoked by fix bond/swap. 
+
+<DT><I>Pair style does not support fix bond/swap</I> 
+
+<DD>The pair style does not have a single() function, so it can
+not be invoked by fix bond/swap. 
+
+<DT><I>Pair style does not support pair_write</I> 
+
+<DD>The pair style does not have a single() function, so it can
+not be invoked by pair write. 
+
+<DT><I>Pair style does not support rRESPA inner/middle/outer</I> 
+
+<DD>You are attempting to use rRESPA options with a pair style that
+does not support them. 
+
+<DT><I>Pair style granular with history requires atoms have IDs</I> 
+
+<DD>Atoms in the simulation do not have IDs, so history effects
+cannot be tracked by the granular pair potential. 
+
+<DT><I>Pair style hbond/dreiding requires an atom map, see atom_modify</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair style hbond/dreiding requires atom IDs</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair style hbond/dreiding requires molecular system</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair style hbond/dreiding requires newton pair on</I> 
+
+<DD>See the newton command for details. 
+
+<DT><I>Pair style hybrid cannot have hybrid as an argument</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair style hybrid cannot have none as an argument</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair style is incompatible with TIP4P KSpace style</I> 
+
+<DD>The pair style does not have the requires TIP4P settings. 
+
+<DT><I>Pair style lj/charmm/coul/charmm requires atom attribute q</I> 
+
+<DD>The atom style defined does not have these attributes. 
+
+<DT><I>Pair style lj/charmm/coul/long requires atom attribute q</I> 
+
+<DD>The atom style defined does not have these attributes. 
+
+<DT><I>Pair style lj/charmm/coul/long/gpu requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Pair style lj/class2/coul/cut requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Pair style lj/class2/coul/long requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Pair style lj/class2/coul/long/gpu requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Pair style lj/cut/coul/cut requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Pair style lj/cut/coul/cut/gpu requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Pair style lj/cut/coul/debye/gpu requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Pair style lj/cut/coul/dsf requires atom attribute q</I> 
+
+<DD>The atom style defined does not have these attributes. 
+
+<DT><I>Pair style lj/cut/coul/dsf/gpu requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Pair style lj/cut/coul/long requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Pair style lj/cut/coul/long/gpu requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Pair style lj/cut/tip4p/cut requires atom IDs</I> 
+
+<DD>This is a requirement to use this potential. 
+
+<DT><I>Pair style lj/cut/tip4p/cut requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Pair style lj/cut/tip4p/cut requires newton pair on</I> 
+
+<DD>See the newton command.  This is a restriction to use this
+potential. 
+
+<DT><I>Pair style lj/cut/tip4p/long requires atom IDs</I> 
+
+<DD>There are no atom IDs defined in the system and the TIP4P potential
+requires them to find O,H atoms with a water molecule. 
+
+<DT><I>Pair style lj/cut/tip4p/long requires atom attribute q</I> 
+
+<DD>The atom style defined does not have these attributes. 
+
+<DT><I>Pair style lj/cut/tip4p/long requires newton pair on</I> 
+
+<DD>This is because the computation of constraint forces within a water
+molecule adds forces to atoms owned by other processors. 
+
+<DT><I>Pair style lj/gromacs/coul/gromacs requires atom attribute q</I> 
+
+<DD>An atom_style with this attribute is needed. 
+
+<DT><I>Pair style lj/long/dipole/long does not currently support respa</I> 
+
+<DD>This feature is not yet supported. 
+
+<DT><I>Pair style lj/long/tip4p/long requires atom IDs</I> 
+
+<DD>There are no atom IDs defined in the system and the TIP4P potential
+requires them to find O,H atoms with a water molecule. 
+
+<DT><I>Pair style lj/long/tip4p/long requires atom attribute q</I> 
+
+<DD>The atom style defined does not have these attributes. 
+
+<DT><I>Pair style lj/long/tip4p/long requires newton pair on</I> 
+
+<DD>This is because the computation of constraint forces within a water
+molecule adds forces to atoms owned by other processors. 
+
+<DT><I>Pair style nb3b/harmonic requires atom IDs</I> 
+
+<DD>This is a requirement to use this potential. 
+
+<DT><I>Pair style nb3b/harmonic requires newton pair on</I> 
+
+<DD>See the newton command.  This is a restriction to use this potential. 
+
+<DT><I>Pair style nm/cut/coul/cut requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Pair style nm/cut/coul/long requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Pair style peri requires atom style peri</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair style reax requires atom IDs</I> 
+
+<DD>This is a requirement to use the ReaxFF potential. 
+
+<DT><I>Pair style reax requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Pair style reax requires newton pair on</I> 
+
+<DD>This is a requirement to use the ReaxFF potential. 
+
+<DT><I>Pair style requires a KSpace style</I> 
+
+<DD>No kspace style is defined. 
+
+<DT><I>Pair style requires use of kspace_style ewald/disp</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair style sw/gpu requires atom IDs</I> 
+
+<DD>This is a requirement to use this potential. 
+
+<DT><I>Pair style sw/gpu requires newton pair off</I> 
+
+<DD>See the newton command.  This is a restriction to use this potential. 
+
+<DT><I>Pair style tip4p/cut requires atom IDs</I> 
+
+<DD>This is a requirement to use this potential. 
+
+<DT><I>Pair style tip4p/cut requires atom attribute q</I> 
+
+<DD>The atom style defined does not have this attribute. 
+
+<DT><I>Pair style tip4p/cut requires newton pair on</I> 
+
+<DD>See the newton command.  This is a restriction to use this potential. 
+
+<DT><I>Pair style tip4p/long requires atom IDs</I> 
+
+<DD>There are no atom IDs defined in the system and the TIP4P potential
+requires them to find O,H atoms with a water molecule. 
+
+<DT><I>Pair style tip4p/long requires atom attribute q</I> 
+
+<DD>The atom style defined does not have these attributes. 
+
+<DT><I>Pair style tip4p/long requires newton pair on</I> 
+
+<DD>This is because the computation of constraint forces within a water
+molecule adds forces to atoms owned by other processors. 
+
+<DT><I>Pair table cutoffs must all be equal to use with KSpace</I> 
+
+<DD>When using pair style table with a long-range KSpace solver, the
 cutoffs for all atom type pairs must all be the same, since the
-long-range solver starts at that cutoff.</dd>
-<dt><em>Pair table parameters did not set N</em></dt>
-<dd>List of pair table parameters must include N setting.</dd>
-<dt><em>Pair tersoff/zbl requires metal or real units</em></dt>
-<dd>This is a current restriction of this pair potential.</dd>
-<dt><em>Pair tri/lj requires atom style tri</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair yukawa/colloid requires atom style sphere</em></dt>
-<dd>Self-explantory.</dd>
-<dt><em>Pair yukawa/colloid requires atoms with same type have same radius</em></dt>
-<dd>Self-explantory.</dd>
-<dt><em>Pair yukawa/colloid/gpu requires atom style sphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>PairKIM only works with 3D problems</em></dt>
-<dd>This is a current limitation.</dd>
-<dt><em>Pair_coeff command before pair_style is defined</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair_coeff command before simulation box is defined</em></dt>
-<dd>The pair_coeff command cannot be used before a read_data,
-read_restart, or create_box command.</dd>
-<dt><em>Pair_modify command before pair_style is defined</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair_write command before pair_style is defined</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Particle on or inside fix wall surface</em></dt>
-<dd>Particles must be &#8220;exterior&#8221; to the wall in order for energy/force to
-be calculated.</dd>
-<dt><em>Particle on or inside surface of region used in fix wall/region</em></dt>
-<dd>Particles must be &#8220;exterior&#8221; to the region surface in order for
-energy/force to be calculated.</dd>
-<dt><em>Per-atom compute in equal-style variable formula</em></dt>
-<dd>Equal-style variables cannot use per-atom quantities.</dd>
-<dt><em>Per-atom energy was not tallied on needed timestep</em></dt>
-<dd>You are using a thermo keyword that requires potentials to
-have tallied energy, but they didn&#8217;t on this timestep.  See the
-variable doc page for ideas on how to make this work.</dd>
-<dt><em>Per-atom fix in equal-style variable formula</em></dt>
-<dd>Equal-style variables cannot use per-atom quantities.</dd>
-<dt><em>Per-atom virial was not tallied on needed timestep</em></dt>
-<dd>You are using a thermo keyword that requires potentials to have
-tallied the virial, but they didn&#8217;t on this timestep.  See the
-variable doc page for ideas on how to make this work.</dd>
-<dt><em>Per-processor system is too big</em></dt>
-<dd>The number of owned atoms plus ghost atoms on a single
-processor must fit in 32-bit integer.</dd>
-<dt><em>Potential energy ID for fix neb does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Potential energy ID for fix nvt/nph/npt does not exist</em></dt>
-<dd>A compute for potential energy must be defined.</dd>
-<dt><em>Potential file has duplicate entry</em></dt>
-<dd>The potential file has more than one entry for the same element.</dd>
-<dt><em>Potential file is missing an entry</em></dt>
-<dd>The potential file does not have a needed entry.</dd>
-<dt><em>Power by 0 in variable formula</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pressure ID for fix box/relax does not exist</em></dt>
-<dd>The compute ID needed to compute pressure for the fix does not
-exist.</dd>
-<dt><em>Pressure ID for fix modify does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pressure ID for fix npt/nph does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pressure ID for fix press/berendsen does not exist</em></dt>
-<dd>The compute ID needed to compute pressure for the fix does not
-exist.</dd>
-<dt><em>Pressure ID for fix rigid npt/nph does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pressure ID for thermo does not exist</em></dt>
-<dd>The compute ID needed to compute pressure for thermodynamics does not
-exist.</dd>
-<dt><em>Pressure control can not be used with fix nvt</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pressure control can not be used with fix nvt/asphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pressure control can not be used with fix nvt/sllod</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pressure control can not be used with fix nvt/sphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pressure control must be used with fix nph</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pressure control must be used with fix nph/asphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pressure control must be used with fix nph/small</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pressure control must be used with fix nph/sphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pressure control must be used with fix nphug</em></dt>
-<dd>A pressure control keyword (iso, aniso, tri, x, y, or z) must be
-provided.</dd>
-<dt><em>Pressure control must be used with fix npt</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pressure control must be used with fix npt/asphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pressure control must be used with fix npt/sphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Processor count in z must be 1 for 2d simulation</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Processor partitions do not match number of allocated processors</em></dt>
-<dd>The total number of processors in all partitions must match the number
-of processors LAMMPS is running on.</dd>
-<dt><em>Processors command after simulation box is defined</em></dt>
-<dd>The processors command cannot be used after a read_data, read_restart,
-or create_box command.</dd>
-<dt><em>Processors custom grid file is inconsistent</em></dt>
-<dd>The vales in the custom file are not consistent with the number of
+long-range solver starts at that cutoff. 
+
+<DT><I>Pair table parameters did not set N</I> 
+
+<DD>List of pair table parameters must include N setting. 
+
+<DT><I>Pair tersoff/zbl requires metal or real units</I> 
+
+<DD>This is a current restriction of this pair potential. 
+
+<DT><I>Pair tri/lj requires atom style tri</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair yukawa/colloid requires atom style sphere</I> 
+
+<DD>Self-explantory. 
+
+<DT><I>Pair yukawa/colloid requires atoms with same type have same radius</I> 
+
+<DD>Self-explantory. 
+
+<DT><I>Pair yukawa/colloid/gpu requires atom style sphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>PairKIM only works with 3D problems</I> 
+
+<DD>This is a current limitation. 
+
+<DT><I>Pair_coeff command before pair_style is defined</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair_coeff command before simulation box is defined</I> 
+
+<DD>The pair_coeff command cannot be used before a read_data,
+read_restart, or create_box command. 
+
+<DT><I>Pair_modify command before pair_style is defined</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair_write command before pair_style is defined</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Particle on or inside fix wall surface</I> 
+
+<DD>Particles must be "exterior" to the wall in order for energy/force to
+be calculated. 
+
+<DT><I>Particle on or inside surface of region used in fix wall/region</I> 
+
+<DD>Particles must be "exterior" to the region surface in order for
+energy/force to be calculated. 
+
+<DT><I>Per-atom compute in equal-style variable formula</I> 
+
+<DD>Equal-style variables cannot use per-atom quantities. 
+
+<DT><I>Per-atom energy was not tallied on needed timestep</I> 
+
+<DD>You are using a thermo keyword that requires potentials to
+have tallied energy, but they didn't on this timestep.  See the
+variable doc page for ideas on how to make this work. 
+
+<DT><I>Per-atom fix in equal-style variable formula</I> 
+
+<DD>Equal-style variables cannot use per-atom quantities. 
+
+<DT><I>Per-atom virial was not tallied on needed timestep</I> 
+
+<DD>You are using a thermo keyword that requires potentials to have
+tallied the virial, but they didn't on this timestep.  See the
+variable doc page for ideas on how to make this work. 
+
+<DT><I>Per-processor system is too big</I> 
+
+<DD>The number of owned atoms plus ghost atoms on a single
+processor must fit in 32-bit integer. 
+
+<DT><I>Potential energy ID for fix neb does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Potential energy ID for fix nvt/nph/npt does not exist</I> 
+
+<DD>A compute for potential energy must be defined. 
+
+<DT><I>Potential file has duplicate entry</I> 
+
+<DD>The potential file has more than one entry for the same element. 
+
+<DT><I>Potential file is missing an entry</I> 
+
+<DD>The potential file does not have a needed entry. 
+
+<DT><I>Power by 0 in variable formula</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pressure ID for fix box/relax does not exist</I> 
+
+<DD>The compute ID needed to compute pressure for the fix does not
+exist. 
+
+<DT><I>Pressure ID for fix modify does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pressure ID for fix npt/nph does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pressure ID for fix press/berendsen does not exist</I> 
+
+<DD>The compute ID needed to compute pressure for the fix does not
+exist. 
+
+<DT><I>Pressure ID for fix rigid npt/nph does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pressure ID for thermo does not exist</I> 
+
+<DD>The compute ID needed to compute pressure for thermodynamics does not
+exist. 
+
+<DT><I>Pressure control can not be used with fix nvt</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pressure control can not be used with fix nvt/asphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pressure control can not be used with fix nvt/sllod</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pressure control can not be used with fix nvt/sphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pressure control must be used with fix nph</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pressure control must be used with fix nph/asphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pressure control must be used with fix nph/small</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pressure control must be used with fix nph/sphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pressure control must be used with fix nphug</I> 
+
+<DD>A pressure control keyword (iso, aniso, tri, x, y, or z) must be
+provided. 
+
+<DT><I>Pressure control must be used with fix npt</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pressure control must be used with fix npt/asphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pressure control must be used with fix npt/sphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Processor count in z must be 1 for 2d simulation</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Processor partitions do not match number of allocated processors</I> 
+
+<DD>The total number of processors in all partitions must match the number
+of processors LAMMPS is running on. 
+
+<DT><I>Processors command after simulation box is defined</I> 
+
+<DD>The processors command cannot be used after a read_data, read_restart,
+or create_box command. 
+
+<DT><I>Processors custom grid file is inconsistent</I> 
+
+<DD>The vales in the custom file are not consistent with the number of
 processors you are running on or the Px,Py,Pz settings of the
-processors command.  Or there was not a setting for every processor.</dd>
-<dt><em>Processors grid numa and map style are incompatible</em></dt>
-<dd>Using numa for gstyle in the processors command requires using
-cart for the map option.</dd>
-<dt><em>Processors part option and grid style are incompatible</em></dt>
-<dd>Cannot use gstyle numa or custom with the part option.</dd>
-<dt><em>Processors twogrid requires proc count be a multiple of core count</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pstart and Pstop must have the same value</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Python function evaluation failed</em></dt>
-<dd>The Python function did not run succesfully and/or did not return a
+processors command.  Or there was not a setting for every processor. 
+
+<DT><I>Processors grid numa and map style are incompatible</I> 
+
+<DD>Using numa for gstyle in the processors command requires using
+cart for the map option. 
+
+<DT><I>Processors part option and grid style are incompatible</I> 
+
+<DD>Cannot use gstyle numa or custom with the part option. 
+
+<DT><I>Processors twogrid requires proc count be a multiple of core count</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pstart and Pstop must have the same value</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Python function evaluation failed</I> 
+
+<DD>The Python function did not run succesfully and/or did not return a
 value (if it is supposed to return a value).  This is probably due to
-some error condition in the function.</dd>
-<dt><em>Python function is not callable</em></dt>
-<dd>The provided Python code was run successfully, but it not
-define a callable function with the required name.</dd>
-<dt><em>Python invoke of undefined function</em></dt>
-<dd>Cannot invoke a function that has not been previously defined.</dd>
-<dt><em>Python variable does not match Python function</em></dt>
-<dd>This matching is defined by the python-style variable and the python
-command.</dd>
-<dt><em>Python variable has no function</em></dt>
-<dd>No python command was used to define the function associated with the
-python-style variable.</dd>
-<dt><em>QEQ with &#8216;newton pair off&#8217; not supported</em></dt>
-<dd>See the newton command.  This is a restriction to use the QEQ fixes.</dd>
-<dt><em>R0 &lt; 0 for fix spring command</em></dt>
-<dd>Equilibrium spring length is invalid.</dd>
-<dt><em>RATTLE coordinate constraints are not satisfied up to desired tolerance</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>RATTLE determinant = 0.0</em></dt>
-<dd>The determinant of the matrix being solved for a single cluster
-specified by the fix rattle command is numerically invalid.</dd>
-<dt><em>RATTLE failed</em></dt>
-<dd>Certain constraints were not satisfied.</dd>
-<dt><em>RATTLE velocity constraints are not satisfied up to desired tolerance</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Read dump of atom property that isn&#8217;t allocated</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Read rerun dump file timestep &gt; specified stop</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Read restart MPI-IO input not allowed with % in filename</em></dt>
-<dd>This is because a % signifies one file per processor and MPI-IO
-creates one large file for all processors.</dd>
-<dt><em>Read_data shrink wrap did not assign all atoms correctly</em></dt>
-<dd>This is typically because the box-size specified in the data file is
+some error condition in the function. 
+
+<DT><I>Python function is not callable</I> 
+
+<DD>The provided Python code was run successfully, but it not
+define a callable function with the required name. 
+
+<DT><I>Python invoke of undefined function</I> 
+
+<DD>Cannot invoke a function that has not been previously defined. 
+
+<DT><I>Python variable does not match Python function</I> 
+
+<DD>This matching is defined by the python-style variable and the python
+command. 
+
+<DT><I>Python variable has no function</I> 
+
+<DD>No python command was used to define the function associated with the
+python-style variable. 
+
+<DT><I>QEQ with 'newton pair off' not supported</I> 
+
+<DD>See the newton command.  This is a restriction to use the QEQ fixes. 
+
+<DT><I>R0 < 0 for fix spring command</I> 
+
+<DD>Equilibrium spring length is invalid. 
+
+<DT><I>RATTLE coordinate constraints are not satisfied up to desired tolerance</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>RATTLE determinant = 0.0</I> 
+
+<DD>The determinant of the matrix being solved for a single cluster
+specified by the fix rattle command is numerically invalid. 
+
+<DT><I>RATTLE failed</I> 
+
+<DD>Certain constraints were not satisfied. 
+
+<DT><I>RATTLE velocity constraints are not satisfied up to desired tolerance</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Read dump of atom property that isn't allocated</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Read rerun dump file timestep > specified stop</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Read restart MPI-IO input not allowed with % in filename</I> 
+
+<DD>This is because a % signifies one file per processor and MPI-IO
+creates one large file for all processors. 
+
+<DT><I>Read_data shrink wrap did not assign all atoms correctly</I> 
+
+<DD>This is typically because the box-size specified in the data file is
 large compared to the actual extent of atoms in a shrink-wrapped
 dimension.  When LAMMPS shrink-wraps the box atoms will be lost if the
 processor they are re-assigned to is too far away.  Choose a box
-size closer to the actual extent of the atoms.</dd>
-<dt><em>Read_dump command before simulation box is defined</em></dt>
-<dd>The read_dump command cannot be used before a read_data, read_restart,
-or create_box command.</dd>
-<dt><em>Read_dump field not found in dump file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Read_dump triclinic status does not match simulation</em></dt>
-<dd>Both the dump snapshot and the current LAMMPS simulation must
-be using either an orthogonal or triclinic box.</dd>
-<dt><em>Read_dump xyz fields do not have consistent scaling/wrapping</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Reading from MPI-IO filename when MPIIO package is not installed</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Reax_defs.h setting for NATDEF is too small</em></dt>
-<dd>Edit the setting in the ReaxFF library and re-compile the
-library and re-build LAMMPS.</dd>
-<dt><em>Reax_defs.h setting for NNEIGHMAXDEF is too small</em></dt>
-<dd>Edit the setting in the ReaxFF library and re-compile the
-library and re-build LAMMPS.</dd>
-<dt><em>Receiving partition in processors part command is already a receiver</em></dt>
-<dd>Cannot specify a partition to be a receiver twice.</dd>
-<dt><em>Region ID for compute chunk/atom does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Region ID for compute reduce/region does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Region ID for compute temp/region does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Region ID for dump custom does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Region ID for fix addforce does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Region ID for fix atom/swap does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Region ID for fix ave/spatial does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Region ID for fix aveforce does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Region ID for fix deposit does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Region ID for fix efield does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Region ID for fix evaporate does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Region ID for fix gcmc does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Region ID for fix heat does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Region ID for fix setforce does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Region ID for fix wall/region does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Region ID for group dynamic does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Region ID in variable formula does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Region cannot have 0 length rotation vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Region for fix oneway does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Region intersect region ID does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Region union or intersect cannot be dynamic</em></dt>
-<dd>The sub-regions can be dynamic, but not the combined region.</dd>
-<dt><em>Region union region ID does not exist</em></dt>
-<dd>One or more of the region IDs specified by the region union command
-does not exist.</dd>
-<dt><em>Replacing a fix, but new style != old style</em></dt>
-<dd>A fix ID can be used a 2nd time, but only if the style matches the
-previous fix.  In this case it is assumed you with to reset a fix&#8217;s
+size closer to the actual extent of the atoms. 
+
+<DT><I>Read_dump command before simulation box is defined</I> 
+
+<DD>The read_dump command cannot be used before a read_data, read_restart,
+or create_box command. 
+
+<DT><I>Read_dump field not found in dump file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Read_dump triclinic status does not match simulation</I> 
+
+<DD>Both the dump snapshot and the current LAMMPS simulation must
+be using either an orthogonal or triclinic box. 
+
+<DT><I>Read_dump xyz fields do not have consistent scaling/wrapping</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Reading from MPI-IO filename when MPIIO package is not installed</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Reax_defs.h setting for NATDEF is too small</I> 
+
+<DD>Edit the setting in the ReaxFF library and re-compile the
+library and re-build LAMMPS. 
+
+<DT><I>Reax_defs.h setting for NNEIGHMAXDEF is too small</I> 
+
+<DD>Edit the setting in the ReaxFF library and re-compile the
+library and re-build LAMMPS. 
+
+<DT><I>Receiving partition in processors part command is already a receiver</I> 
+
+<DD>Cannot specify a partition to be a receiver twice. 
+
+<DT><I>Region ID for compute chunk/atom does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Region ID for compute reduce/region does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Region ID for compute temp/region does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Region ID for dump custom does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Region ID for fix addforce does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Region ID for fix atom/swap does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Region ID for fix ave/spatial does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Region ID for fix aveforce does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Region ID for fix deposit does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Region ID for fix efield does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Region ID for fix evaporate does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Region ID for fix gcmc does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Region ID for fix heat does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Region ID for fix setforce does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Region ID for fix wall/region does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Region ID for group dynamic does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Region ID in variable formula does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Region cannot have 0 length rotation vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Region for fix oneway does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Region intersect region ID does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Region union or intersect cannot be dynamic</I> 
+
+<DD>The sub-regions can be dynamic, but not the combined region. 
+
+<DT><I>Region union region ID does not exist</I> 
+
+<DD>One or more of the region IDs specified by the region union command
+does not exist. 
+
+<DT><I>Replacing a fix, but new style != old style</I> 
+
+<DD>A fix ID can be used a 2nd time, but only if the style matches the
+previous fix.  In this case it is assumed you with to reset a fix's
 parameters.  This error may mean you are mistakenly re-using a fix ID
-when you do not intend to.</dd>
-<dt><em>Replicate command before simulation box is defined</em></dt>
-<dd>The replicate command cannot be used before a read_data, read_restart,
-or create_box command.</dd>
-<dt><em>Replicate did not assign all atoms correctly</em></dt>
-<dd>Atoms replicated by the replicate command were not assigned correctly
+when you do not intend to. 
+
+<DT><I>Replicate command before simulation box is defined</I> 
+
+<DD>The replicate command cannot be used before a read_data, read_restart,
+or create_box command. 
+
+<DT><I>Replicate did not assign all atoms correctly</I> 
+
+<DD>Atoms replicated by the replicate command were not assigned correctly
 to processors.  This is likely due to some atom coordinates being
-outside a non-periodic simulation box.</dd>
-<dt><em>Replicated system atom IDs are too big</em></dt>
-<dd>See the setting for tagint in the src/lmptype.h file.</dd>
-<dt><em>Replicated system is too big</em></dt>
-<dd>See the setting for bigint in the src/lmptype.h file.</dd>
-<dt><em>Required border comm not yet implemented with Kokkos</em></dt>
-<dd>There are various limitations in the communication options supported
-by Kokkos.</dd>
-<dt><em>Rerun command before simulation box is defined</em></dt>
-<dd>The rerun command cannot be used before a read_data, read_restart, or
-create_box command.</dd>
-<dt><em>Rerun dump file does not contain requested snapshot</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Resetting timestep size is not allowed with fix move</em></dt>
-<dd>This is because fix move is moving atoms based on elapsed time.</dd>
-<dt><em>Respa inner cutoffs are invalid</em></dt>
-<dd>The first cutoff must be &lt;= the second cutoff.</dd>
-<dt><em>Respa levels must be &gt;= 1</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Respa middle cutoffs are invalid</em></dt>
-<dd>The first cutoff must be &lt;= the second cutoff.</dd>
-<dt><em>Restart file MPI-IO output not allowed with % in filename</em></dt>
-<dd>This is because a % signifies one file per processor and MPI-IO
-creates one large file for all processors.</dd>
-<dt><em>Restart file byte ordering is not recognized</em></dt>
-<dd>The file does not appear to be a LAMMPS restart file since it doesn&#8217;t
-contain a recognized byte-orderomg flag at the beginning.</dd>
-<dt><em>Restart file byte ordering is swapped</em></dt>
-<dd>The file was written on a machine with different byte-ordering than
+outside a non-periodic simulation box. 
+
+<DT><I>Replicated system atom IDs are too big</I> 
+
+<DD>See the setting for tagint in the src/lmptype.h file. 
+
+<DT><I>Replicated system is too big</I> 
+
+<DD>See the setting for bigint in the src/lmptype.h file. 
+
+<DT><I>Required border comm not yet implemented with Kokkos</I> 
+
+<DD>There are various limitations in the communication options supported
+by Kokkos. 
+
+<DT><I>Rerun command before simulation box is defined</I> 
+
+<DD>The rerun command cannot be used before a read_data, read_restart, or
+create_box command. 
+
+<DT><I>Rerun dump file does not contain requested snapshot</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Resetting timestep size is not allowed with fix move</I> 
+
+<DD>This is because fix move is moving atoms based on elapsed time. 
+
+<DT><I>Respa inner cutoffs are invalid</I> 
+
+<DD>The first cutoff must be <= the second cutoff. 
+
+<DT><I>Respa levels must be >= 1</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Respa middle cutoffs are invalid</I> 
+
+<DD>The first cutoff must be <= the second cutoff. 
+
+<DT><I>Restart file MPI-IO output not allowed with % in filename</I> 
+
+<DD>This is because a % signifies one file per processor and MPI-IO
+creates one large file for all processors. 
+
+<DT><I>Restart file byte ordering is not recognized</I> 
+
+<DD>The file does not appear to be a LAMMPS restart file since it doesn't
+contain a recognized byte-orderomg flag at the beginning. 
+
+<DT><I>Restart file byte ordering is swapped</I> 
+
+<DD>The file was written on a machine with different byte-ordering than
 the machine you are reading it on.  Convert it to a text data file
-instead, on the machine you wrote it on.</dd>
-<dt><em>Restart file incompatible with current version</em></dt>
-<dd>This is probably because you are trying to read a file created with a
+instead, on the machine you wrote it on. 
+
+<DT><I>Restart file incompatible with current version</I> 
+
+<DD>This is probably because you are trying to read a file created with a
 version of LAMMPS that is too old compared to the current version.
 Use your older version of LAMMPS and convert the restart file
-to a data file.</dd>
-<dt><em>Restart file is a MPI-IO file</em></dt>
-<dd>The file is inconsistent with the filename you specified for it.</dd>
-<dt><em>Restart file is a multi-proc file</em></dt>
-<dd>The file is inconsistent with the filename you specified for it.</dd>
-<dt><em>Restart file is not a MPI-IO file</em></dt>
-<dd>The file is inconsistent with the filename you specified for it.</dd>
-<dt><em>Restart file is not a multi-proc file</em></dt>
-<dd>The file is inconsistent with the filename you specified for it.</dd>
-<dt><em>Restart variable returned a bad timestep</em></dt>
-<dd>The variable must return a timestep greater than the current timestep.</dd>
-<dt><em>Restrain atoms %d %d %d %d missing on proc %d at step %ld</em></dt>
-<dd>The 4 atoms in a restrain dihedral specified by the fix restrain
+to a data file. 
+
+<DT><I>Restart file is a MPI-IO file</I> 
+
+<DD>The file is inconsistent with the filename you specified for it. 
+
+<DT><I>Restart file is a multi-proc file</I> 
+
+<DD>The file is inconsistent with the filename you specified for it. 
+
+<DT><I>Restart file is not a MPI-IO file</I> 
+
+<DD>The file is inconsistent with the filename you specified for it. 
+
+<DT><I>Restart file is not a multi-proc file</I> 
+
+<DD>The file is inconsistent with the filename you specified for it. 
+
+<DT><I>Restart variable returned a bad timestep</I> 
+
+<DD>The variable must return a timestep greater than the current timestep. 
+
+<DT><I>Restrain atoms %d %d %d %d missing on proc %d at step %ld</I> 
+
+<DD>The 4 atoms in a restrain dihedral specified by the fix restrain
 command are not all accessible to a processor.  This probably means an
-atom has moved too far.</dd>
-<dt><em>Restrain atoms %d %d %d missing on proc %d at step %ld</em></dt>
-<dd>The 3 atoms in a restrain angle specified by the fix restrain
+atom has moved too far. 
+
+<DT><I>Restrain atoms %d %d %d missing on proc %d at step %ld</I> 
+
+<DD>The 3 atoms in a restrain angle specified by the fix restrain
 command are not all accessible to a processor.  This probably means an
-atom has moved too far.</dd>
-<dt><em>Restrain atoms %d %d missing on proc %d at step %ld</em></dt>
-<dd>The 2 atoms in a restrain bond specified by the fix restrain
+atom has moved too far. 
+
+<DT><I>Restrain atoms %d %d missing on proc %d at step %ld</I> 
+
+<DD>The 2 atoms in a restrain bond specified by the fix restrain
 command are not all accessible to a processor.  This probably means an
-atom has moved too far.</dd>
-<dt><em>Reuse of compute ID</em></dt>
-<dd>A compute ID cannot be used twice.</dd>
-<dt><em>Reuse of dump ID</em></dt>
-<dd>A dump ID cannot be used twice.</dd>
-<dt><em>Reuse of molecule template ID</em></dt>
-<dd>The template IDs must be unique.</dd>
-<dt><em>Reuse of region ID</em></dt>
-<dd>A region ID cannot be used twice.</dd>
-<dt><em>Rigid body atoms %d %d missing on proc %d at step %ld</em></dt>
-<dd>This means that an atom cannot find the atom that owns the rigid body
+atom has moved too far. 
+
+<DT><I>Reuse of compute ID</I> 
+
+<DD>A compute ID cannot be used twice. 
+
+<DT><I>Reuse of dump ID</I> 
+
+<DD>A dump ID cannot be used twice. 
+
+<DT><I>Reuse of molecule template ID</I> 
+
+<DD>The template IDs must be unique. 
+
+<DT><I>Reuse of region ID</I> 
+
+<DD>A region ID cannot be used twice. 
+
+<DT><I>Rigid body atoms %d %d missing on proc %d at step %ld</I> 
+
+<DD>This means that an atom cannot find the atom that owns the rigid body
 it is part of, or vice versa.  The solution is to use the communicate
 cutoff command to insure ghost atoms are acquired from far enough away
 to encompass the max distance printed when the fix rigid/small command
-was invoked.</dd>
-<dt><em>Rigid body has degenerate moment of inertia</em></dt>
-<dd>Fix poems will only work with bodies (collections of atoms) that have
+was invoked. 
+
+<DT><I>Rigid body has degenerate moment of inertia</I> 
+
+<DD>Fix poems will only work with bodies (collections of atoms) that have
 non-zero principal moments of inertia.  This means they must be 3 or
-more non-collinear atoms, even with joint atoms removed.</dd>
-<dt><em>Rigid fix must come before NPT/NPH fix</em></dt>
-<dd>NPT/NPH fix must be defined in input script after all rigid fixes,
+more non-collinear atoms, even with joint atoms removed. 
+
+<DT><I>Rigid fix must come before NPT/NPH fix</I> 
+
+<DD>NPT/NPH fix must be defined in input script after all rigid fixes,
 else the rigid fix contribution to the pressure virial is
-incorrect.</dd>
-<dt><em>Rmask function in equal-style variable formula</em></dt>
-<dd>Rmask is per-atom operation.</dd>
-<dt><em>Run command before simulation box is defined</em></dt>
-<dd>The run command cannot be used before a read_data, read_restart, or
-create_box command.</dd>
-<dt><em>Run command start value is after start of run</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Run command stop value is before end of run</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Run_style command before simulation box is defined</em></dt>
-<dd>The run_style command cannot be used before a read_data,
-read_restart, or create_box command.</dd>
-<dt><em>SRD bin size for fix srd differs from user request</em></dt>
-<dd>Fix SRD had to adjust the bin size to fit the simulation box.  See the
-cubic keyword if you want this message to be an error vs warning.</dd>
-<dt><em>SRD bins for fix srd are not cubic enough</em></dt>
-<dd>The bin shape is not within tolerance of cubic.  See the cubic
-keyword if you want this message to be an error vs warning.</dd>
-<dt><em>SRD particle %d started inside big particle %d on step %ld bounce %d</em></dt>
-<dd>See the inside keyword if you want this message to be an error vs
-warning.</dd>
-<dt><em>SRD particle %d started inside wall %d on step %ld bounce %d</em></dt>
-<dd>See the inside keyword if you want this message to be an error vs
-warning.</dd>
-<dt><em>Same dimension twice in fix ave/spatial</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Sending partition in processors part command is already a sender</em></dt>
-<dd>Cannot specify a partition to be a sender twice.</dd>
-<dt><em>Set command before simulation box is defined</em></dt>
-<dd>The set command cannot be used before a read_data, read_restart,
-or create_box command.</dd>
-<dt><em>Set command floating point vector does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Set command integer vector does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Set command with no atoms existing</em></dt>
-<dd>No atoms are yet defined so the set command cannot be used.</dd>
-<dt><em>Set region ID does not exist</em></dt>
-<dd>Region ID specified in set command does not exist.</dd>
-<dt><em>Shake angles have different bond types</em></dt>
-<dd>All 3-atom angle-constrained SHAKE clusters specified by the fix shake
+incorrect. 
+
+<DT><I>Rmask function in equal-style variable formula</I> 
+
+<DD>Rmask is per-atom operation. 
+
+<DT><I>Run command before simulation box is defined</I> 
+
+<DD>The run command cannot be used before a read_data, read_restart, or
+create_box command. 
+
+<DT><I>Run command start value is after start of run</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Run command stop value is before end of run</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Run_style command before simulation box is defined</I> 
+
+<DD>The run_style command cannot be used before a read_data,
+read_restart, or create_box command. 
+
+<DT><I>SRD bin size for fix srd differs from user request</I> 
+
+<DD>Fix SRD had to adjust the bin size to fit the simulation box.  See the
+cubic keyword if you want this message to be an error vs warning. 
+
+<DT><I>SRD bins for fix srd are not cubic enough</I> 
+
+<DD>The bin shape is not within tolerance of cubic.  See the cubic
+keyword if you want this message to be an error vs warning. 
+
+<DT><I>SRD particle %d started inside big particle %d on step %ld bounce %d</I> 
+
+<DD>See the inside keyword if you want this message to be an error vs
+warning. 
+
+<DT><I>SRD particle %d started inside wall %d on step %ld bounce %d</I> 
+
+<DD>See the inside keyword if you want this message to be an error vs
+warning. 
+
+<DT><I>Same dimension twice in fix ave/spatial</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Sending partition in processors part command is already a sender</I> 
+
+<DD>Cannot specify a partition to be a sender twice. 
+
+<DT><I>Set command before simulation box is defined</I> 
+
+<DD>The set command cannot be used before a read_data, read_restart,
+or create_box command. 
+
+<DT><I>Set command floating point vector does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Set command integer vector does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Set command with no atoms existing</I> 
+
+<DD>No atoms are yet defined so the set command cannot be used. 
+
+<DT><I>Set region ID does not exist</I> 
+
+<DD>Region ID specified in set command does not exist. 
+
+<DT><I>Shake angles have different bond types</I> 
+
+<DD>All 3-atom angle-constrained SHAKE clusters specified by the fix shake
 command that are the same angle type, must also have the same bond
-types for the 2 bonds in the angle.</dd>
-<dt><em>Shake atoms %d %d %d %d missing on proc %d at step %ld</em></dt>
-<dd>The 4 atoms in a single shake cluster specified by the fix shake
+types for the 2 bonds in the angle. 
+
+<DT><I>Shake atoms %d %d %d %d missing on proc %d at step %ld</I> 
+
+<DD>The 4 atoms in a single shake cluster specified by the fix shake
 command are not all accessible to a processor.  This probably means
-an atom has moved too far.</dd>
-<dt><em>Shake atoms %d %d %d missing on proc %d at step %ld</em></dt>
-<dd>The 3 atoms in a single shake cluster specified by the fix shake
+an atom has moved too far. 
+
+<DT><I>Shake atoms %d %d %d missing on proc %d at step %ld</I> 
+
+<DD>The 3 atoms in a single shake cluster specified by the fix shake
 command are not all accessible to a processor.  This probably means
-an atom has moved too far.</dd>
-<dt><em>Shake atoms %d %d missing on proc %d at step %ld</em></dt>
-<dd>The 2 atoms in a single shake cluster specified by the fix shake
+an atom has moved too far. 
+
+<DT><I>Shake atoms %d %d missing on proc %d at step %ld</I> 
+
+<DD>The 2 atoms in a single shake cluster specified by the fix shake
 command are not all accessible to a processor.  This probably means
-an atom has moved too far.</dd>
-<dt><em>Shake cluster of more than 4 atoms</em></dt>
-<dd>A single cluster specified by the fix shake command can have no more
-than 4 atoms.</dd>
-<dt><em>Shake clusters are connected</em></dt>
-<dd>A single cluster specified by the fix shake command must have a single
-central atom with up to 3 other atoms bonded to it.</dd>
-<dt><em>Shake determinant = 0.0</em></dt>
-<dd>The determinant of the matrix being solved for a single cluster
-specified by the fix shake command is numerically invalid.</dd>
-<dt><em>Shake fix must come before NPT/NPH fix</em></dt>
-<dd>NPT fix must be defined in input script after SHAKE fix, else the
-SHAKE fix contribution to the pressure virial is incorrect.</dd>
-<dt><em>Shear history overflow, boost neigh_modify one</em></dt>
-<dd>There are too many neighbors of a single atom.  Use the neigh_modify
+an atom has moved too far. 
+
+<DT><I>Shake cluster of more than 4 atoms</I> 
+
+<DD>A single cluster specified by the fix shake command can have no more
+than 4 atoms. 
+
+<DT><I>Shake clusters are connected</I> 
+
+<DD>A single cluster specified by the fix shake command must have a single
+central atom with up to 3 other atoms bonded to it. 
+
+<DT><I>Shake determinant = 0.0</I> 
+
+<DD>The determinant of the matrix being solved for a single cluster
+specified by the fix shake command is numerically invalid. 
+
+<DT><I>Shake fix must come before NPT/NPH fix</I> 
+
+<DD>NPT fix must be defined in input script after SHAKE fix, else the
+SHAKE fix contribution to the pressure virial is incorrect. 
+
+<DT><I>Shear history overflow, boost neigh_modify one</I> 
+
+<DD>There are too many neighbors of a single atom.  Use the neigh_modify
 command to increase the max number of neighbors allowed for one atom.
-You may also want to boost the page size.</dd>
-<dt><em>Small to big integers are not sized correctly</em></dt>
-<dd>This error occurs whenthe sizes of smallint, imageint, tagint, bigint,
+You may also want to boost the page size. 
+
+<DT><I>Small to big integers are not sized correctly</I> 
+
+<DD>This error occurs whenthe sizes of smallint, imageint, tagint, bigint,
 as defined in src/lmptype.h are not what is expected.  Contact
-the developers if this occurs.</dd>
-<dt><em>Smallint setting in lmptype.h is invalid</em></dt>
-<dd>It has to be the size of an integer.</dd>
-<dt><em>Smallint setting in lmptype.h is not compatible</em></dt>
-<dd>Smallint stored in restart file is not consistent with LAMMPS version
-you are running.</dd>
-<dt><em>Special list size exceeded in fix bond/create</em></dt>
-<dd>See the read_data command for info on setting the &#8220;extra special per
-atom&#8221; header value to allow for additional special values to be
-stored.</dd>
-<dt><em>Specified processors != physical processors</em></dt>
-<dd>The 3d grid of processors defined by the processors command does not
-match the number of processors LAMMPS is being run on.</dd>
-<dt><em>Specified target stress must be uniaxial or hydrostatic</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Sqrt of negative value in variable formula</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Substitution for illegal variable</em></dt>
-<dd>Input script line contained a variable that could not be substituted
-for.</dd>
-<dt><em>Support for writing images in JPEG format not included</em></dt>
-<dd>LAMMPS was not built with the -DLAMMPS_JPEG switch in the Makefile.</dd>
-<dt><em>Support for writing images in PNG format not included</em></dt>
-<dd>LAMMPS was not built with the -DLAMMPS_PNG switch in the Makefile.</dd>
-<dt><em>Support for writing movies not included</em></dt>
-<dd>LAMMPS was not built with the -DLAMMPS_FFMPEG switch in the Makefile</dd>
-<dt><em>System in data file is too big</em></dt>
-<dd>See the setting for bigint in the src/lmptype.h file.</dd>
-<dt><em>System is not charge neutral, net charge = %g</em></dt>
-<dd>The total charge on all atoms on the system is not 0.0, which
-is not valid for the long-range Coulombic solvers.</dd>
-<dt><em>TAD nsteps must be multiple of t_event</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>TIP4P hydrogen has incorrect atom type</em></dt>
-<dd>The TIP4P pairwise computation found an H atom whose type does not
-agree with the specified H type.</dd>
-<dt><em>TIP4P hydrogen is missing</em></dt>
-<dd>The TIP4P pairwise computation failed to find the correct H atom
-within a water molecule.</dd>
-<dt><em>TMD target file did not list all group atoms</em></dt>
-<dd>The target file for the fix tmd command did not list all atoms in the
-fix group.</dd>
-<dt><em>Tad command before simulation box is defined</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Tagint setting in lmptype.h is invalid</em></dt>
-<dd>Tagint must be as large or larger than smallint.</dd>
-<dt><em>Tagint setting in lmptype.h is not compatible</em></dt>
-<dd>Format of tagint stored in restart file is not consistent with LAMMPS
-version you are running.  See the settings in src/lmptype.h</dd>
-<dt><em>Target pressure for fix rigid/nph cannot be &lt; 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Target pressure for fix rigid/npt/small cannot be &lt; 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Target temperature for fix nvt/npt/nph cannot be 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Target temperature for fix rigid/npt cannot be 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Target temperature for fix rigid/npt/small cannot be 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Target temperature for fix rigid/nvt cannot be 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Target temperature for fix rigid/nvt/small cannot be 0.0</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Temper command before simulation box is defined</em></dt>
-<dd>The temper command cannot be used before a read_data, read_restart, or
-create_box command.</dd>
-<dt><em>Temperature ID for fix bond/swap does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Temperature ID for fix box/relax does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Temperature ID for fix nvt/npt does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Temperature ID for fix press/berendsen does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Temperature ID for fix rigid nvt/npt/nph does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Temperature ID for fix temp/berendsen does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Temperature ID for fix temp/csvr does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Temperature ID for fix temp/rescale does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Temperature control can not be used with fix nph</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Temperature control can not be used with fix nph/asphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Temperature control can not be used with fix nph/sphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Temperature control must be used with fix nphug</em></dt>
-<dd>The temp keyword must be provided.</dd>
-<dt><em>Temperature control must be used with fix npt</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Temperature control must be used with fix npt/asphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Temperature control must be used with fix npt/sphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Temperature control must be used with fix nvt</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Temperature control must be used with fix nvt/asphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Temperature control must be used with fix nvt/sllod</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Temperature control must be used with fix nvt/sphere</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Temperature control must not be used with fix nph/small</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Temperature for fix nvt/sllod does not have a bias</em></dt>
-<dd>The specified compute must compute temperature with a bias.</dd>
-<dt><em>Tempering could not find thermo_pe compute</em></dt>
-<dd>This compute is created by the thermo command.  It must have been
-explicitly deleted by a uncompute command.</dd>
-<dt><em>Tempering fix ID is not defined</em></dt>
-<dd>The fix ID specified by the temper command does not exist.</dd>
-<dt><em>Tempering temperature fix is not valid</em></dt>
-<dd>The fix specified by the temper command is not one that controls
-temperature (nvt or langevin).</dd>
-<dt><em>Test_descriptor_string already allocated</em></dt>
-<dd>This is an internal error.  Contact the developers.</dd>
-<dt><em>The package gpu command is required for gpu styles</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Thermo and fix not computed at compatible times</em></dt>
-<dd>Fixes generate values on specific timesteps.  The thermo output
-does not match these timesteps.</dd>
-<dt><em>Thermo compute array is accessed out-of-range</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Thermo compute does not compute array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Thermo compute does not compute scalar</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Thermo compute does not compute vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Thermo compute vector is accessed out-of-range</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Thermo custom variable cannot be indexed</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Thermo custom variable is not equal-style variable</em></dt>
-<dd>Only equal-style variables can be output with thermodynamics, not
-atom-style variables.</dd>
-<dt><em>Thermo every variable returned a bad timestep</em></dt>
-<dd>The variable must return a timestep greater than the current timestep.</dd>
-<dt><em>Thermo fix array is accessed out-of-range</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Thermo fix does not compute array</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Thermo fix does not compute scalar</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Thermo fix does not compute vector</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Thermo fix vector is accessed out-of-range</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Thermo keyword in variable requires thermo to use/init pe</em></dt>
-<dd>You are using a thermo keyword in a variable that requires
+the developers if this occurs. 
+
+<DT><I>Smallint setting in lmptype.h is invalid</I> 
+
+<DD>It has to be the size of an integer. 
+
+<DT><I>Smallint setting in lmptype.h is not compatible</I> 
+
+<DD>Smallint stored in restart file is not consistent with LAMMPS version
+you are running. 
+
+<DT><I>Special list size exceeded in fix bond/create</I> 
+
+<DD>See the read_data command for info on setting the "extra special per
+atom" header value to allow for additional special values to be
+stored. 
+
+<DT><I>Specified processors != physical processors</I> 
+
+<DD>The 3d grid of processors defined by the processors command does not
+match the number of processors LAMMPS is being run on. 
+
+<DT><I>Specified target stress must be uniaxial or hydrostatic</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Sqrt of negative value in variable formula</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Substitution for illegal variable</I> 
+
+<DD>Input script line contained a variable that could not be substituted
+for. 
+
+<DT><I>Support for writing images in JPEG format not included</I> 
+
+<DD>LAMMPS was not built with the -DLAMMPS_JPEG switch in the Makefile. 
+
+<DT><I>Support for writing images in PNG format not included</I> 
+
+<DD>LAMMPS was not built with the -DLAMMPS_PNG switch in the Makefile. 
+
+<DT><I>Support for writing movies not included</I> 
+
+<DD>LAMMPS was not built with the -DLAMMPS_FFMPEG switch in the Makefile 
+
+<DT><I>System in data file is too big</I> 
+
+<DD>See the setting for bigint in the src/lmptype.h file. 
+
+<DT><I>System is not charge neutral, net charge = %g</I> 
+
+<DD>The total charge on all atoms on the system is not 0.0, which
+is not valid for the long-range Coulombic solvers. 
+
+<DT><I>TAD nsteps must be multiple of t_event</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>TIP4P hydrogen has incorrect atom type</I> 
+
+<DD>The TIP4P pairwise computation found an H atom whose type does not
+agree with the specified H type. 
+
+<DT><I>TIP4P hydrogen is missing</I> 
+
+<DD>The TIP4P pairwise computation failed to find the correct H atom
+within a water molecule. 
+
+<DT><I>TMD target file did not list all group atoms</I> 
+
+<DD>The target file for the fix tmd command did not list all atoms in the
+fix group. 
+
+<DT><I>Tad command before simulation box is defined</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Tagint setting in lmptype.h is invalid</I> 
+
+<DD>Tagint must be as large or larger than smallint. 
+
+<DT><I>Tagint setting in lmptype.h is not compatible</I> 
+
+<DD>Format of tagint stored in restart file is not consistent with LAMMPS
+version you are running.  See the settings in src/lmptype.h 
+
+<DT><I>Target pressure for fix rigid/nph cannot be < 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Target pressure for fix rigid/npt/small cannot be < 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Target temperature for fix nvt/npt/nph cannot be 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Target temperature for fix rigid/npt cannot be 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Target temperature for fix rigid/npt/small cannot be 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Target temperature for fix rigid/nvt cannot be 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Target temperature for fix rigid/nvt/small cannot be 0.0</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Temper command before simulation box is defined</I> 
+
+<DD>The temper command cannot be used before a read_data, read_restart, or
+create_box command. 
+
+<DT><I>Temperature ID for fix bond/swap does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Temperature ID for fix box/relax does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Temperature ID for fix nvt/npt does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Temperature ID for fix press/berendsen does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Temperature ID for fix rigid nvt/npt/nph does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Temperature ID for fix temp/berendsen does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Temperature ID for fix temp/csvr does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Temperature ID for fix temp/rescale does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Temperature control can not be used with fix nph</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Temperature control can not be used with fix nph/asphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Temperature control can not be used with fix nph/sphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Temperature control must be used with fix nphug</I> 
+
+<DD>The temp keyword must be provided. 
+
+<DT><I>Temperature control must be used with fix npt</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Temperature control must be used with fix npt/asphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Temperature control must be used with fix npt/sphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Temperature control must be used with fix nvt</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Temperature control must be used with fix nvt/asphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Temperature control must be used with fix nvt/sllod</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Temperature control must be used with fix nvt/sphere</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Temperature control must not be used with fix nph/small</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Temperature for fix nvt/sllod does not have a bias</I> 
+
+<DD>The specified compute must compute temperature with a bias. 
+
+<DT><I>Tempering could not find thermo_pe compute</I> 
+
+<DD>This compute is created by the thermo command.  It must have been
+explicitly deleted by a uncompute command. 
+
+<DT><I>Tempering fix ID is not defined</I> 
+
+<DD>The fix ID specified by the temper command does not exist. 
+
+<DT><I>Tempering temperature fix is not valid</I> 
+
+<DD>The fix specified by the temper command is not one that controls
+temperature (nvt or langevin). 
+
+<DT><I>Test_descriptor_string already allocated</I> 
+
+<DD>This is an internal error.  Contact the developers. 
+
+<DT><I>The package gpu command is required for gpu styles</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Thermo and fix not computed at compatible times</I> 
+
+<DD>Fixes generate values on specific timesteps.  The thermo output
+does not match these timesteps. 
+
+<DT><I>Thermo compute array is accessed out-of-range</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Thermo compute does not compute array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Thermo compute does not compute scalar</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Thermo compute does not compute vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Thermo compute vector is accessed out-of-range</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Thermo custom variable cannot be indexed</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Thermo custom variable is not equal-style variable</I> 
+
+<DD>Only equal-style variables can be output with thermodynamics, not
+atom-style variables. 
+
+<DT><I>Thermo every variable returned a bad timestep</I> 
+
+<DD>The variable must return a timestep greater than the current timestep. 
+
+<DT><I>Thermo fix array is accessed out-of-range</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Thermo fix does not compute array</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Thermo fix does not compute scalar</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Thermo fix does not compute vector</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Thermo fix vector is accessed out-of-range</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Thermo keyword in variable requires thermo to use/init pe</I> 
+
+<DD>You are using a thermo keyword in a variable that requires
 potential energy to be calculated, but your thermo output
-does not use it.  Add it to your thermo output.</dd>
-<dt><em>Thermo keyword in variable requires thermo to use/init press</em></dt>
-<dd>You are using a thermo keyword in a variable that requires pressure to
+does not use it.  Add it to your thermo output. 
+
+<DT><I>Thermo keyword in variable requires thermo to use/init press</I> 
+
+<DD>You are using a thermo keyword in a variable that requires pressure to
 be calculated, but your thermo output does not use it.  Add it to your
-thermo output.</dd>
-<dt><em>Thermo keyword in variable requires thermo to use/init temp</em></dt>
-<dd>You are using a thermo keyword in a variable that requires temperature
+thermo output. 
+
+<DT><I>Thermo keyword in variable requires thermo to use/init temp</I> 
+
+<DD>You are using a thermo keyword in a variable that requires temperature
 to be calculated, but your thermo output does not use it.  Add it to
-your thermo output.</dd>
-<dt><em>Thermo style does not use press</em></dt>
-<dd>Cannot use thermo_modify to set this parameter since the thermo_style
-is not computing this quantity.</dd>
-<dt><em>Thermo style does not use temp</em></dt>
-<dd>Cannot use thermo_modify to set this parameter since the thermo_style
-is not computing this quantity.</dd>
-<dt><em>Thermo_modify every variable returned a bad timestep</em></dt>
-<dd>The returned timestep is less than or equal to the current timestep.</dd>
-<dt><em>Thermo_modify int format does not contain d character</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Thermo_modify pressure ID does not compute pressure</em></dt>
-<dd>The specified compute ID does not compute pressure.</dd>
-<dt><em>Thermo_modify temperature ID does not compute temperature</em></dt>
-<dd>The specified compute ID does not compute temperature.</dd>
-<dt><em>Thermo_style command before simulation box is defined</em></dt>
-<dd>The thermo_style command cannot be used before a read_data,
-read_restart, or create_box command.</dd>
-<dt><em>This variable thermo keyword cannot be used between runs</em></dt>
-<dd>Keywords that refer to time (such as cpu, elapsed) do not
-make sense in between runs.</dd>
-<dt><em>Threshhold for an atom property that isn&#8217;t allocated</em></dt>
-<dd>A dump threshhold has been requested on a quantity that is
-not defined by the atom style used in this simulation.</dd>
-<dt><em>Timestep must be &gt;= 0</em></dt>
-<dd>Specified timestep is invalid.</dd>
-<dt><em>Too big a problem to use velocity create loop all</em></dt>
-<dd>The system size must fit in a 32-bit integer to use this option.</dd>
-<dt><em>Too big a timestep</em></dt>
-<dd>Specified timestep is too large.</dd>
-<dt><em>Too big a timestep for dump dcd</em></dt>
-<dd>The timestep must fit in a 32-bit integer to use this dump style.</dd>
-<dt><em>Too big a timestep for dump xtc</em></dt>
-<dd>The timestep must fit in a 32-bit integer to use this dump style.</dd>
-<dt><em>Too few bits for lookup table</em></dt>
-<dd>Table size specified via pair_modify command does not work with your
-machine&#8217;s floating point representation.</dd>
-<dt><em>Too many -pk arguments in command line</em></dt>
-<dd>The string formed by concatenating the arguments is too long.  Use a
-package command in the input script instead.</dd>
-<dt><em>Too many MSM grid levels</em></dt>
-<dd>The max number of MSM grid levels is hardwired to 10.</dd>
-<dt><em>Too many args in variable function</em></dt>
-<dd>More args are used than any variable function allows.</dd>
-<dt><em>Too many atom pairs for pair bop</em></dt>
-<dd>The number of atomic pairs exceeds the expected number.  Check your
-atomic structure to ensure that it is realistic.</dd>
-<dt><em>Too many atom sorting bins</em></dt>
-<dd>This is likely due to an immense simulation box that has blown up
-to a large size.</dd>
-<dt><em>Too many atom triplets for pair bop</em></dt>
-<dd>The number of three atom groups for angle determinations exceeds the
+your thermo output. 
+
+<DT><I>Thermo style does not use press</I> 
+
+<DD>Cannot use thermo_modify to set this parameter since the thermo_style
+is not computing this quantity. 
+
+<DT><I>Thermo style does not use temp</I> 
+
+<DD>Cannot use thermo_modify to set this parameter since the thermo_style
+is not computing this quantity. 
+
+<DT><I>Thermo_modify every variable returned a bad timestep</I> 
+
+<DD>The returned timestep is less than or equal to the current timestep. 
+
+<DT><I>Thermo_modify int format does not contain d character</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Thermo_modify pressure ID does not compute pressure</I> 
+
+<DD>The specified compute ID does not compute pressure. 
+
+<DT><I>Thermo_modify temperature ID does not compute temperature</I> 
+
+<DD>The specified compute ID does not compute temperature. 
+
+<DT><I>Thermo_style command before simulation box is defined</I> 
+
+<DD>The thermo_style command cannot be used before a read_data,
+read_restart, or create_box command. 
+
+<DT><I>This variable thermo keyword cannot be used between runs</I> 
+
+<DD>Keywords that refer to time (such as cpu, elapsed) do not
+make sense in between runs. 
+
+<DT><I>Threshhold for an atom property that isn't allocated</I> 
+
+<DD>A dump threshhold has been requested on a quantity that is
+not defined by the atom style used in this simulation. 
+
+<DT><I>Timestep must be >= 0</I> 
+
+<DD>Specified timestep is invalid. 
+
+<DT><I>Too big a problem to use velocity create loop all</I> 
+
+<DD>The system size must fit in a 32-bit integer to use this option. 
+
+<DT><I>Too big a timestep</I> 
+
+<DD>Specified timestep is too large. 
+
+<DT><I>Too big a timestep for dump dcd</I> 
+
+<DD>The timestep must fit in a 32-bit integer to use this dump style. 
+
+<DT><I>Too big a timestep for dump xtc</I> 
+
+<DD>The timestep must fit in a 32-bit integer to use this dump style. 
+
+<DT><I>Too few bits for lookup table</I> 
+
+<DD>Table size specified via pair_modify command does not work with your
+machine's floating point representation. 
+
+<DT><I>Too many -pk arguments in command line</I> 
+
+<DD>The string formed by concatenating the arguments is too long.  Use a
+package command in the input script instead. 
+
+<DT><I>Too many MSM grid levels</I> 
+
+<DD>The max number of MSM grid levels is hardwired to 10. 
+
+<DT><I>Too many args in variable function</I> 
+
+<DD>More args are used than any variable function allows. 
+
+<DT><I>Too many atom pairs for pair bop</I> 
+
+<DD>The number of atomic pairs exceeds the expected number.  Check your
+atomic structure to ensure that it is realistic. 
+
+<DT><I>Too many atom sorting bins</I> 
+
+<DD>This is likely due to an immense simulation box that has blown up
+to a large size. 
+
+<DT><I>Too many atom triplets for pair bop</I> 
+
+<DD>The number of three atom groups for angle determinations exceeds the
 expected number.  Check your atomic structrure to ensure that it is
-realistic.</dd>
-<dt><em>Too many atoms for dump dcd</em></dt>
-<dd>The system size must fit in a 32-bit integer to use this dump
-style.</dd>
-<dt><em>Too many atoms for dump xtc</em></dt>
-<dd>The system size must fit in a 32-bit integer to use this dump
-style.</dd>
-<dt><em>Too many atoms to dump sort</em></dt>
-<dd>Cannot sort when running with more than 2^31 atoms.</dd>
-<dt><em>Too many exponent bits for lookup table</em></dt>
-<dd>Table size specified via pair_modify command does not work with your
-machine&#8217;s floating point representation.</dd>
-<dt><em>Too many groups</em></dt>
-<dd>The maximum number of atom groups (including the &#8220;all&#8221; group) is
-given by MAX_GROUP in group.cpp and is 32.</dd>
-<dt><em>Too many iterations</em></dt>
-<dd>You must use a number of iterations that fit in a 32-bit integer
-for minimization.</dd>
-<dt><em>Too many lines in one body in data file - boost MAXBODY</em></dt>
-<dd>MAXBODY is a setting at the top of the src/read_data.cpp file.
-Set it larger and re-compile the code.</dd>
-<dt><em>Too many local+ghost atoms for neighbor list</em></dt>
-<dd>The number of nlocal + nghost atoms on a processor
+realistic. 
+
+<DT><I>Too many atoms for dump dcd</I> 
+
+<DD>The system size must fit in a 32-bit integer to use this dump
+style. 
+
+<DT><I>Too many atoms for dump xtc</I> 
+
+<DD>The system size must fit in a 32-bit integer to use this dump
+style. 
+
+<DT><I>Too many atoms to dump sort</I> 
+
+<DD>Cannot sort when running with more than 2^31 atoms. 
+
+<DT><I>Too many exponent bits for lookup table</I> 
+
+<DD>Table size specified via pair_modify command does not work with your
+machine's floating point representation. 
+
+<DT><I>Too many groups</I> 
+
+<DD>The maximum number of atom groups (including the "all" group) is
+given by MAX_GROUP in group.cpp and is 32. 
+
+<DT><I>Too many iterations</I> 
+
+<DD>You must use a number of iterations that fit in a 32-bit integer
+for minimization. 
+
+<DT><I>Too many lines in one body in data file - boost MAXBODY</I> 
+
+<DD>MAXBODY is a setting at the top of the src/read_data.cpp file.
+Set it larger and re-compile the code. 
+
+<DT><I>Too many local+ghost atoms for neighbor list</I> 
+
+<DD>The number of nlocal + nghost atoms on a processor
 is limited by the size of a 32-bit integer with 2 bits
-removed for masking 1-2, 1-3, 1-4 neighbors.</dd>
-<dt><em>Too many mantissa bits for lookup table</em></dt>
-<dd>Table size specified via pair_modify command does not work with your
-machine&#8217;s floating point representation.</dd>
-<dt><em>Too many masses for fix shake</em></dt>
-<dd>The fix shake command cannot list more masses than there are atom
-types.</dd>
-<dt><em>Too many molecules for fix poems</em></dt>
-<dd>The limit is 2^31 = ~2 billion molecules.</dd>
-<dt><em>Too many molecules for fix rigid</em></dt>
-<dd>The limit is 2^31 = ~2 billion molecules.</dd>
-<dt><em>Too many neighbor bins</em></dt>
-<dd>This is likely due to an immense simulation box that has blown up
-to a large size.</dd>
-<dt><em>Too many timesteps</em></dt>
-<dd>The cummulative timesteps must fit in a 64-bit integer.</dd>
-<dt><em>Too many timesteps for NEB</em></dt>
-<dd>You must use a number of timesteps that fit in a 32-bit integer
-for NEB.</dd>
-<dt><em>Too many total atoms</em></dt>
-<dd>See the setting for bigint in the src/lmptype.h file.</dd>
-<dt><em>Too many total bits for bitmapped lookup table</em></dt>
-<dd>Table size specified via pair_modify command is too large.  Note that
-a value of N generates a 2^N size table.</dd>
-<dt><em>Too much buffered per-proc info for dump</em></dt>
-<dd>The size of the buffered string must fit in a 32-bit integer for a
-dump.</dd>
-<dt><em>Too much per-proc info for dump</em></dt>
-<dd>Number of local atoms times number of columns must fit in a 32-bit
-integer for dump.</dd>
-<dt><em>Tree structure in joint connections</em></dt>
-<dd>Fix poems cannot (yet) work with coupled bodies whose joints connect
-the bodies in a tree structure.</dd>
-<dt><em>Triclinic box skew is too large</em></dt>
-<dd>The displacement in a skewed direction must be less than half the box
+removed for masking 1-2, 1-3, 1-4 neighbors. 
+
+<DT><I>Too many mantissa bits for lookup table</I> 
+
+<DD>Table size specified via pair_modify command does not work with your
+machine's floating point representation. 
+
+<DT><I>Too many masses for fix shake</I> 
+
+<DD>The fix shake command cannot list more masses than there are atom
+types. 
+
+<DT><I>Too many molecules for fix poems</I> 
+
+<DD>The limit is 2^31 = ~2 billion molecules. 
+
+<DT><I>Too many molecules for fix rigid</I> 
+
+<DD>The limit is 2^31 = ~2 billion molecules. 
+
+<DT><I>Too many neighbor bins</I> 
+
+<DD>This is likely due to an immense simulation box that has blown up
+to a large size. 
+
+<DT><I>Too many timesteps</I> 
+
+<DD>The cummulative timesteps must fit in a 64-bit integer. 
+
+<DT><I>Too many timesteps for NEB</I> 
+
+<DD>You must use a number of timesteps that fit in a 32-bit integer
+for NEB. 
+
+<DT><I>Too many total atoms</I> 
+
+<DD>See the setting for bigint in the src/lmptype.h file. 
+
+<DT><I>Too many total bits for bitmapped lookup table</I> 
+
+<DD>Table size specified via pair_modify command is too large.  Note that
+a value of N generates a 2^N size table. 
+
+<DT><I>Too much buffered per-proc info for dump</I> 
+
+<DD>The size of the buffered string must fit in a 32-bit integer for a
+dump. 
+
+<DT><I>Too much per-proc info for dump</I> 
+
+<DD>Number of local atoms times number of columns must fit in a 32-bit
+integer for dump. 
+
+<DT><I>Tree structure in joint connections</I> 
+
+<DD>Fix poems cannot (yet) work with coupled bodies whose joints connect
+the bodies in a tree structure. 
+
+<DT><I>Triclinic box skew is too large</I> 
+
+<DD>The displacement in a skewed direction must be less than half the box
 length in that dimension.  E.g. the xy tilt must be between -half and
 +half of the x box length.  This constraint can be relaxed by using
-the box tilt command.</dd>
-<dt><em>Tried to convert a double to int, but input_double &gt; INT_MAX</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Trying to build an occasional neighbor list before initialization completed</em></dt>
-<dd>This is not allowed.  Source code caller needs to be modified.</dd>
-<dt><em>Two fix ave commands using same compute chunk/atom command in incompatible ways</em></dt>
-<dd>They are both attempting to &#8220;lock&#8221; the chunk/atom command so that the
+the box tilt command. 
+
+<DT><I>Tried to convert a double to int, but input_double > INT_MAX</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Trying to build an occasional neighbor list before initialization completed</I> 
+
+<DD>This is not allowed.  Source code caller needs to be modified. 
+
+<DT><I>Two fix ave commands using same compute chunk/atom command in incompatible ways</I> 
+
+<DD>They are both attempting to "lock" the chunk/atom command so that the
 chunk assignments persist for some number of timesteps, but are doing
-it in different ways.</dd>
-<dt><em>Two groups cannot be the same in fix spring couple</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>USER-CUDA mode requires CUDA variant of min style</em></dt>
-<dd>CUDA mode is enabled, so the min style must include a cuda suffix.</dd>
-<dt><em>USER-CUDA mode requires CUDA variant of run style</em></dt>
-<dd>CUDA mode is enabled, so the run style must include a cuda suffix.</dd>
-<dt><em>USER-CUDA package does not yet support comm_style tiled</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>USER-CUDA package requires a cuda enabled atom_style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Unable to initialize accelerator for use</em></dt>
-<dd>There was a problem initializing an accelerator for the gpu package</dd>
-<dt><em>Unbalanced quotes in input line</em></dt>
-<dd>No matching end double quote was found following a leading double
-quote.</dd>
-<dt><em>Unexpected end of -reorder file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Unexpected end of AngleCoeffs section</em></dt>
-<dd>Read a blank line.</dd>
-<dt><em>Unexpected end of BondCoeffs section</em></dt>
-<dd>Read a blank line.</dd>
-<dt><em>Unexpected end of DihedralCoeffs section</em></dt>
-<dd>Read a blank line.</dd>
-<dt><em>Unexpected end of ImproperCoeffs section</em></dt>
-<dd>Read a blank line.</dd>
-<dt><em>Unexpected end of PairCoeffs section</em></dt>
-<dd>Read a blank line.</dd>
-<dt><em>Unexpected end of custom file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Unexpected end of data file</em></dt>
-<dd>LAMMPS hit the end of the data file while attempting to read a
-section.  Something is wrong with the format of the data file.</dd>
-<dt><em>Unexpected end of dump file</em></dt>
-<dd>A read operation from the file failed.</dd>
-<dt><em>Unexpected end of fix rigid file</em></dt>
-<dd>A read operation from the file failed.</dd>
-<dt><em>Unexpected end of fix rigid/small file</em></dt>
-<dd>A read operation from the file failed.</dd>
-<dt><em>Unexpected end of molecule file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Unexpected end of neb file</em></dt>
-<dd>A read operation from the file failed.</dd>
-<dt><em>Units command after simulation box is defined</em></dt>
-<dd>The units command cannot be used after a read_data, read_restart, or
-create_box command.</dd>
-<dt><em>Universe/uloop variable count &lt; # of partitions</em></dt>
-<dd>A universe or uloop style variable must specify a number of values &gt;= to the
-number of processor partitions.</dd>
-<dt><em>Unknown angle style</em></dt>
-<dd>The choice of angle style is unknown.</dd>
-<dt><em>Unknown atom style</em></dt>
-<dd>The choice of atom style is unknown.</dd>
-<dt><em>Unknown body style</em></dt>
-<dd>The choice of body style is unknown.</dd>
-<dt><em>Unknown bond style</em></dt>
-<dd>The choice of bond style is unknown.</dd>
-<dt><em>Unknown command: %s</em></dt>
-<dd>The command is not known to LAMMPS.  Check the input script.</dd>
-<dt><em>Unknown compute style</em></dt>
-<dd>The choice of compute style is unknown.</dd>
-<dt><em>Unknown dihedral style</em></dt>
-<dd>The choice of dihedral style is unknown.</dd>
-<dt><em>Unknown dump reader style</em></dt>
-<dd>The choice of dump reader style via the format keyword is unknown.</dd>
-<dt><em>Unknown dump style</em></dt>
-<dd>The choice of dump style is unknown.</dd>
-<dt><em>Unknown error in GPU library</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Unknown fix style</em></dt>
-<dd>The choice of fix style is unknown.</dd>
-<dt><em>Unknown identifier in data file: %s</em></dt>
-<dd>A section of the data file cannot be read by LAMMPS.</dd>
-<dt><em>Unknown improper style</em></dt>
-<dd>The choice of improper style is unknown.</dd>
-<dt><em>Unknown keyword in thermo_style custom command</em></dt>
-<dd>One or more specified keywords are not recognized.</dd>
-<dt><em>Unknown kspace style</em></dt>
-<dd>The choice of kspace style is unknown.</dd>
-<dt><em>Unknown pair style</em></dt>
-<dd>The choice of pair style is unknown.</dd>
-<dt><em>Unknown pair_modify hybrid sub-style</em></dt>
-<dd>The choice of sub-style is unknown.</dd>
-<dt><em>Unknown region style</em></dt>
-<dd>The choice of region style is unknown.</dd>
-<dt><em>Unknown section in molecule file</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Unknown table style in angle style table</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Unknown table style in bond style table</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Unknown table style in pair_style command</em></dt>
-<dd>Style of table is invalid for use with pair_style table command.</dd>
-<dt><em>Unknown unit_style</em></dt>
-<dd>Self-explanatory. Check the input script or data file.</dd>
-<dt><em>Unrecognized lattice type in MEAM file 1</em></dt>
-<dd>The lattice type in an entry of the MEAM library file is not
-valid.</dd>
-<dt><em>Unrecognized lattice type in MEAM file 2</em></dt>
-<dd>The lattice type in an entry of the MEAM parameter file is not
-valid.</dd>
-<dt><em>Unrecognized pair style in compute pair command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Unrecognized virial argument in pair_style command</em></dt>
-<dd>Only two options are supported: LAMMPSvirial and KIMvirial</dd>
-<dt><em>Unsupported mixing rule in kspace_style ewald/disp</em></dt>
-<dd>Only geometric mixing is supported.</dd>
-<dt><em>Unsupported order in kspace_style ewald/disp</em></dt>
-<dd>Only 1/r^6 dispersion or dipole terms are supported.</dd>
-<dt><em>Unsupported order in kspace_style pppm/disp, pair_style %s</em></dt>
-<dd>Only pair styles with 1/r and 1/r^6 dependence are currently supported.</dd>
-<dt><em>Using fix nvt/sllod with inconsistent fix deform remap option</em></dt>
-<dd>Fix nvt/sllod requires that deforming atoms have a velocity profile
-provided by &#8220;remap v&#8221; as a fix deform option.</dd>
-<dt><em>Using fix nvt/sllod with no fix deform defined</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Using fix srd with inconsistent fix deform remap option</em></dt>
-<dd>When shearing the box in an SRD simulation, the remap v option for fix
-deform needs to be used.</dd>
-<dt><em>Using pair lubricate with inconsistent fix deform remap option</em></dt>
-<dd>Must use remap v option with fix deform with this pair style.</dd>
-<dt><em>Using pair lubricate/poly with inconsistent fix deform remap option</em></dt>
-<dd>If fix deform is used, the remap v option is required.</dd>
-<dt><em>Using suffix cuda without USER-CUDA package enabled</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Using suffix gpu without GPU package installed</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Using suffix intel without USER-INTEL package installed</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Using suffix kk without KOKKOS package enabled</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Using suffix omp without USER-OMP package installed</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable ID in variable formula does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable atom ID is too large</em></dt>
-<dd>Specified ID is larger than the maximum allowed atom ID.</dd>
-<dt><em>Variable evaluation before simulation box is defined</em></dt>
-<dd>Cannot evaluate a compute or fix or atom-based value in a variable
-before the simulation has been setup.</dd>
-<dt><em>Variable evaluation in fix wall gave bad value</em></dt>
-<dd>The returned value for epsilon or sigma &lt; 0.0.</dd>
-<dt><em>Variable evaluation in region gave bad value</em></dt>
-<dd>Variable returned a radius &lt; 0.0.</dd>
-<dt><em>Variable for compute ti is invalid style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable for create_atoms is invalid style</em></dt>
-<dd>The variables must be equal-style variables.</dd>
-<dt><em>Variable for dump every is invalid style</em></dt>
-<dd>Only equal-style variables can be used.</dd>
-<dt><em>Variable for dump image center is invalid style</em></dt>
-<dd>Must be an equal-style variable.</dd>
-<dt><em>Variable for dump image persp is invalid style</em></dt>
-<dd>Must be an equal-style variable.</dd>
-<dt><em>Variable for dump image phi is invalid style</em></dt>
-<dd>Must be an equal-style variable.</dd>
-<dt><em>Variable for dump image theta is invalid style</em></dt>
-<dd>Must be an equal-style variable.</dd>
-<dt><em>Variable for dump image zoom is invalid style</em></dt>
-<dd>Must be an equal-style variable.</dd>
-<dt><em>Variable for fix adapt is invalid style</em></dt>
-<dd>Only equal-style variables can be used.</dd>
-<dt><em>Variable for fix addforce is invalid style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable for fix aveforce is invalid style</em></dt>
-<dd>Only equal-style variables can be used.</dd>
-<dt><em>Variable for fix deform is invalid style</em></dt>
-<dd>The variable must be an equal-style variable.</dd>
-<dt><em>Variable for fix efield is invalid style</em></dt>
-<dd>The variable must be an equal- or atom-style variable.</dd>
-<dt><em>Variable for fix gravity is invalid style</em></dt>
-<dd>Only equal-style variables can be used.</dd>
-<dt><em>Variable for fix heat is invalid style</em></dt>
-<dd>Only equal-style or atom-style variables can be used.</dd>
-<dt><em>Variable for fix indent is invalid style</em></dt>
-<dd>Only equal-style variables can be used.</dd>
-<dt><em>Variable for fix indent is not equal style</em></dt>
-<dd>Only equal-style variables can be used.</dd>
-<dt><em>Variable for fix langevin is invalid style</em></dt>
-<dd>It must be an equal-style variable.</dd>
-<dt><em>Variable for fix move is invalid style</em></dt>
-<dd>Only equal-style variables can be used.</dd>
-<dt><em>Variable for fix setforce is invalid style</em></dt>
-<dd>Only equal-style variables can be used.</dd>
-<dt><em>Variable for fix temp/berendsen is invalid style</em></dt>
-<dd>Only equal-style variables can be used.</dd>
-<dt><em>Variable for fix temp/csvr is invalid style</em></dt>
-<dd>Only equal-style variables can be used.</dd>
-<dt><em>Variable for fix temp/rescale is invalid style</em></dt>
-<dd>Only equal-style variables can be used.</dd>
-<dt><em>Variable for fix wall is invalid style</em></dt>
-<dd>Only equal-style variables can be used.</dd>
-<dt><em>Variable for fix wall/reflect is invalid style</em></dt>
-<dd>Only equal-style variables can be used.</dd>
-<dt><em>Variable for fix wall/srd is invalid style</em></dt>
-<dd>Only equal-style variables can be used.</dd>
-<dt><em>Variable for group dynamic is invalid style</em></dt>
-<dd>The variable must be an atom-style variable.</dd>
-<dt><em>Variable for group is invalid style</em></dt>
-<dd>Only atom-style variables can be used.</dd>
-<dt><em>Variable for region cylinder is invalid style</em></dt>
-<dd>Only equal-style varaibles are allowed.</dd>
-<dt><em>Variable for region is invalid style</em></dt>
-<dd>Only equal-style variables can be used.</dd>
-<dt><em>Variable for region is not equal style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable for region sphere is invalid style</em></dt>
-<dd>Only equal-style varaibles are allowed.</dd>
-<dt><em>Variable for restart is invalid style</em></dt>
-<dd>Only equal-style variables can be used.</dd>
-<dt><em>Variable for set command is invalid style</em></dt>
-<dd>Only atom-style variables can be used.</dd>
-<dt><em>Variable for thermo every is invalid style</em></dt>
-<dd>Only equal-style variables can be used.</dd>
-<dt><em>Variable for velocity set is invalid style</em></dt>
-<dd>Only atom-style variables can be used.</dd>
-<dt><em>Variable for voronoi radius is not atom style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable formula compute array is accessed out-of-range</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable formula compute vector is accessed out-of-range</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable formula fix array is accessed out-of-range</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable formula fix vector is accessed out-of-range</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable has circular dependency</em></dt>
-<dd>A circular dependency is when variable &#8220;a&#8221; in used by variable &#8220;b&#8221; and
-variable &#8220;b&#8221; is also used by varaible &#8220;a&#8221;.  Circular dependencies with
-longer chains of dependence are also not allowed.</dd>
-<dt><em>Variable name between brackets must be alphanumeric or underscore characters</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for compute chunk/atom does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for compute reduce does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for compute ti does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for create_atoms does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for dump every does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for dump image center does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for dump image persp does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for dump image phi does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for dump image theta does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for dump image zoom does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for fix adapt does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for fix addforce does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for fix ave/atom does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for fix ave/chunk does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for fix ave/correlate does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for fix ave/histo does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for fix ave/spatial does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for fix ave/time does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for fix aveforce does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for fix deform does not exist</em></dt>
-<dd>Self-explantory.</dd>
-<dt><em>Variable name for fix efield does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for fix gravity does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for fix heat does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for fix indent does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for fix langevin does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for fix move does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for fix setforce does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for fix store/state does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for fix temp/berendsen does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for fix temp/csvr does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for fix temp/rescale does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for fix vector does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for fix wall does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for fix wall/reflect does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for fix wall/srd does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for group does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for group dynamic does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for region cylinder does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for region does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for region sphere does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for restart does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for set command does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for thermo every does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for velocity set does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name for voronoi radius does not exist</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable name must be alphanumeric or underscore characters</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Variable uses atom property that isn&#8217;t allocated</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Velocity command before simulation box is defined</em></dt>
-<dd>The velocity command cannot be used before a read_data, read_restart,
-or create_box command.</dd>
-<dt><em>Velocity command with no atoms existing</em></dt>
-<dd>A velocity command has been used, but no atoms yet exist.</dd>
-<dt><em>Velocity ramp in z for a 2d problem</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Velocity rigid used with non-rigid fix-ID</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Velocity temperature ID does calculate a velocity bias</em></dt>
-<dd>The specified compute must compute a bias for temperature.</dd>
-<dt><em>Velocity temperature ID does not compute temperature</em></dt>
-<dd>The compute ID given to the velocity command must compute
-temperature.</dd>
-<dt><em>Verlet/split can only currently be used with comm_style brick</em></dt>
-<dd>This is a current restriction in LAMMPS.</dd>
-<dt><em>Verlet/split does not yet support TIP4P</em></dt>
-<dd>This is a current limitation.</dd>
-<dt><em>Verlet/split requires 2 partitions</em></dt>
-<dd>See the -partition command-line switch.</dd>
-<dt><em>Verlet/split requires Rspace partition layout be multiple of Kspace partition layout in each dim</em></dt>
-<dd>This is controlled by the processors command.</dd>
-<dt><em>Verlet/split requires Rspace partition size be multiple of Kspace partition size</em></dt>
-<dd>This is so there is an equal number of Rspace processors for every
-Kspace processor.</dd>
-<dt><em>Virial was not tallied on needed timestep</em></dt>
-<dd>You are using a thermo keyword that requires potentials to
-have tallied the virial, but they didn&#8217;t on this timestep.  See the
-variable doc page for ideas on how to make this work.</dd>
-<dt><em>Voro++ error: narea and neigh have a different size</em></dt>
-<dd>This error is returned by the Voro++ library.</dd>
-<dt><em>Wall defined twice in fix wall command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Wall defined twice in fix wall/reflect command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Wall defined twice in fix wall/srd command</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Water H epsilon must be 0.0 for pair style lj/cut/tip4p/cut</em></dt>
-<dd>This is because LAMMPS does not compute the Lennard-Jones interactions
-with these particles for efficiency reasons.</dd>
-<dt><em>Water H epsilon must be 0.0 for pair style lj/cut/tip4p/long</em></dt>
-<dd>This is because LAMMPS does not compute the Lennard-Jones interactions
-with these particles for efficiency reasons.</dd>
-<dt><em>Water H epsilon must be 0.0 for pair style lj/long/tip4p/long</em></dt>
-<dd>This is because LAMMPS does not compute the Lennard-Jones interactions
-with these particles for efficiency reasons.</dd>
-<dt><em>World variable count doesn&#8217;t match # of partitions</em></dt>
-<dd>A world-style variable must specify a number of values equal to the
-number of processor partitions.</dd>
-<dt><em>Write_data command before simulation box is defined</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Write_restart command before simulation box is defined</em></dt>
-<dd>The write_restart command cannot be used before a read_data,
-read_restart, or create_box command.</dd>
-<dt><em>Writing to MPI-IO filename when MPIIO package is not installed</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Zero length rotation vector with displace_atoms</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Zero length rotation vector with fix move</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Zero-length lattice orient vector</em></dt>
-<dd>Self-explanatory.</dd>
-</dl>
-</div>
-<div class="section" id="warnings">
-<span id="warn"></span><h2>12.5. Warnings:<a class="headerlink" href="#warnings" title="Permalink to this headline">¶</a></h2>
-<dl class="docutils">
-<dt><em>Adjusting Coulombic cutoff for MSM, new cutoff = %g</em></dt>
-<dd>The adjust/cutoff command is turned on and the Coulombic cutoff has been
-adjusted to match the user-specified accuracy.</dd>
-<dt><em>Angle atoms missing at step %ld</em></dt>
-<dd>One or more of 3 atoms needed to compute a particular angle are
+it in different ways. 
+
+<DT><I>Two groups cannot be the same in fix spring couple</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>USER-CUDA mode requires CUDA variant of min style</I> 
+
+<DD>CUDA mode is enabled, so the min style must include a cuda suffix. 
+
+<DT><I>USER-CUDA mode requires CUDA variant of run style</I> 
+
+<DD>CUDA mode is enabled, so the run style must include a cuda suffix. 
+
+<DT><I>USER-CUDA package does not yet support comm_style tiled</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>USER-CUDA package requires a cuda enabled atom_style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Unable to initialize accelerator for use</I> 
+
+<DD>There was a problem initializing an accelerator for the gpu package 
+
+<DT><I>Unbalanced quotes in input line</I> 
+
+<DD>No matching end double quote was found following a leading double
+quote. 
+
+<DT><I>Unexpected end of -reorder file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Unexpected end of AngleCoeffs section</I> 
+
+<DD>Read a blank line. 
+
+<DT><I>Unexpected end of BondCoeffs section</I> 
+
+<DD>Read a blank line. 
+
+<DT><I>Unexpected end of DihedralCoeffs section</I> 
+
+<DD>Read a blank line. 
+
+<DT><I>Unexpected end of ImproperCoeffs section</I> 
+
+<DD>Read a blank line. 
+
+<DT><I>Unexpected end of PairCoeffs section</I> 
+
+<DD>Read a blank line. 
+
+<DT><I>Unexpected end of custom file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Unexpected end of data file</I> 
+
+<DD>LAMMPS hit the end of the data file while attempting to read a
+section.  Something is wrong with the format of the data file. 
+
+<DT><I>Unexpected end of dump file</I> 
+
+<DD>A read operation from the file failed. 
+
+<DT><I>Unexpected end of fix rigid file</I> 
+
+<DD>A read operation from the file failed. 
+
+<DT><I>Unexpected end of fix rigid/small file</I> 
+
+<DD>A read operation from the file failed. 
+
+<DT><I>Unexpected end of molecule file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Unexpected end of neb file</I> 
+
+<DD>A read operation from the file failed. 
+
+<DT><I>Units command after simulation box is defined</I> 
+
+<DD>The units command cannot be used after a read_data, read_restart, or
+create_box command. 
+
+<DT><I>Universe/uloop variable count < # of partitions</I> 
+
+<DD>A universe or uloop style variable must specify a number of values >= to the
+number of processor partitions. 
+
+<DT><I>Unknown angle style</I> 
+
+<DD>The choice of angle style is unknown. 
+
+<DT><I>Unknown atom style</I> 
+
+<DD>The choice of atom style is unknown. 
+
+<DT><I>Unknown body style</I> 
+
+<DD>The choice of body style is unknown. 
+
+<DT><I>Unknown bond style</I> 
+
+<DD>The choice of bond style is unknown. 
+
+<DT><I>Unknown command: %s</I> 
+
+<DD>The command is not known to LAMMPS.  Check the input script. 
+
+<DT><I>Unknown compute style</I> 
+
+<DD>The choice of compute style is unknown. 
+
+<DT><I>Unknown dihedral style</I> 
+
+<DD>The choice of dihedral style is unknown. 
+
+<DT><I>Unknown dump reader style</I> 
+
+<DD>The choice of dump reader style via the format keyword is unknown. 
+
+<DT><I>Unknown dump style</I> 
+
+<DD>The choice of dump style is unknown. 
+
+<DT><I>Unknown error in GPU library</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Unknown fix style</I> 
+
+<DD>The choice of fix style is unknown. 
+
+<DT><I>Unknown identifier in data file: %s</I> 
+
+<DD>A section of the data file cannot be read by LAMMPS. 
+
+<DT><I>Unknown improper style</I> 
+
+<DD>The choice of improper style is unknown. 
+
+<DT><I>Unknown keyword in thermo_style custom command</I> 
+
+<DD>One or more specified keywords are not recognized. 
+
+<DT><I>Unknown kspace style</I> 
+
+<DD>The choice of kspace style is unknown. 
+
+<DT><I>Unknown pair style</I> 
+
+<DD>The choice of pair style is unknown. 
+
+<DT><I>Unknown pair_modify hybrid sub-style</I> 
+
+<DD>The choice of sub-style is unknown. 
+
+<DT><I>Unknown region style</I> 
+
+<DD>The choice of region style is unknown. 
+
+<DT><I>Unknown section in molecule file</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Unknown table style in angle style table</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Unknown table style in bond style table</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Unknown table style in pair_style command</I> 
+
+<DD>Style of table is invalid for use with pair_style table command. 
+
+<DT><I>Unknown unit_style</I> 
+
+<DD>Self-explanatory. Check the input script or data file. 
+
+<DT><I>Unrecognized lattice type in MEAM file 1</I> 
+
+<DD>The lattice type in an entry of the MEAM library file is not
+valid. 
+
+<DT><I>Unrecognized lattice type in MEAM file 2</I> 
+
+<DD>The lattice type in an entry of the MEAM parameter file is not
+valid. 
+
+<DT><I>Unrecognized pair style in compute pair command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Unrecognized virial argument in pair_style command</I> 
+
+<DD>Only two options are supported: LAMMPSvirial and KIMvirial 
+
+<DT><I>Unsupported mixing rule in kspace_style ewald/disp</I> 
+
+<DD>Only geometric mixing is supported. 
+
+<DT><I>Unsupported order in kspace_style ewald/disp</I> 
+
+<DD>Only 1/r^6 dispersion or dipole terms are supported. 
+
+<DT><I>Unsupported order in kspace_style pppm/disp, pair_style %s</I> 
+
+<DD>Only pair styles with 1/r and 1/r^6 dependence are currently supported. 
+
+<DT><I>Using fix nvt/sllod with inconsistent fix deform remap option</I> 
+
+<DD>Fix nvt/sllod requires that deforming atoms have a velocity profile
+provided by "remap v" as a fix deform option. 
+
+<DT><I>Using fix nvt/sllod with no fix deform defined</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Using fix srd with inconsistent fix deform remap option</I> 
+
+<DD>When shearing the box in an SRD simulation, the remap v option for fix
+deform needs to be used. 
+
+<DT><I>Using pair lubricate with inconsistent fix deform remap option</I> 
+
+<DD>Must use remap v option with fix deform with this pair style. 
+
+<DT><I>Using pair lubricate/poly with inconsistent fix deform remap option</I> 
+
+<DD>If fix deform is used, the remap v option is required. 
+
+<DT><I>Using suffix cuda without USER-CUDA package enabled</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Using suffix gpu without GPU package installed</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Using suffix intel without USER-INTEL package installed</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Using suffix kk without KOKKOS package enabled</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Using suffix omp without USER-OMP package installed</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable ID in variable formula does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable atom ID is too large</I> 
+
+<DD>Specified ID is larger than the maximum allowed atom ID. 
+
+<DT><I>Variable evaluation before simulation box is defined</I> 
+
+<DD>Cannot evaluate a compute or fix or atom-based value in a variable
+before the simulation has been setup. 
+
+<DT><I>Variable evaluation in fix wall gave bad value</I> 
+
+<DD>The returned value for epsilon or sigma < 0.0. 
+
+<DT><I>Variable evaluation in region gave bad value</I> 
+
+<DD>Variable returned a radius < 0.0. 
+
+<DT><I>Variable for compute ti is invalid style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable for create_atoms is invalid style</I> 
+
+<DD>The variables must be equal-style variables. 
+
+<DT><I>Variable for dump every is invalid style</I> 
+
+<DD>Only equal-style variables can be used. 
+
+<DT><I>Variable for dump image center is invalid style</I> 
+
+<DD>Must be an equal-style variable. 
+
+<DT><I>Variable for dump image persp is invalid style</I> 
+
+<DD>Must be an equal-style variable. 
+
+<DT><I>Variable for dump image phi is invalid style</I> 
+
+<DD>Must be an equal-style variable. 
+
+<DT><I>Variable for dump image theta is invalid style</I> 
+
+<DD>Must be an equal-style variable. 
+
+<DT><I>Variable for dump image zoom is invalid style</I> 
+
+<DD>Must be an equal-style variable. 
+
+<DT><I>Variable for fix adapt is invalid style</I> 
+
+<DD>Only equal-style variables can be used. 
+
+<DT><I>Variable for fix addforce is invalid style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable for fix aveforce is invalid style</I> 
+
+<DD>Only equal-style variables can be used. 
+
+<DT><I>Variable for fix deform is invalid style</I> 
+
+<DD>The variable must be an equal-style variable. 
+
+<DT><I>Variable for fix efield is invalid style</I> 
+
+<DD>The variable must be an equal- or atom-style variable. 
+
+<DT><I>Variable for fix gravity is invalid style</I> 
+
+<DD>Only equal-style variables can be used. 
+
+<DT><I>Variable for fix heat is invalid style</I> 
+
+<DD>Only equal-style or atom-style variables can be used. 
+
+<DT><I>Variable for fix indent is invalid style</I> 
+
+<DD>Only equal-style variables can be used. 
+
+<DT><I>Variable for fix indent is not equal style</I> 
+
+<DD>Only equal-style variables can be used. 
+
+<DT><I>Variable for fix langevin is invalid style</I> 
+
+<DD>It must be an equal-style variable. 
+
+<DT><I>Variable for fix move is invalid style</I> 
+
+<DD>Only equal-style variables can be used. 
+
+<DT><I>Variable for fix setforce is invalid style</I> 
+
+<DD>Only equal-style variables can be used. 
+
+<DT><I>Variable for fix temp/berendsen is invalid style</I> 
+
+<DD>Only equal-style variables can be used. 
+
+<DT><I>Variable for fix temp/csvr is invalid style</I> 
+
+<DD>Only equal-style variables can be used. 
+
+<DT><I>Variable for fix temp/rescale is invalid style</I> 
+
+<DD>Only equal-style variables can be used. 
+
+<DT><I>Variable for fix wall is invalid style</I> 
+
+<DD>Only equal-style variables can be used. 
+
+<DT><I>Variable for fix wall/reflect is invalid style</I> 
+
+<DD>Only equal-style variables can be used. 
+
+<DT><I>Variable for fix wall/srd is invalid style</I> 
+
+<DD>Only equal-style variables can be used. 
+
+<DT><I>Variable for group dynamic is invalid style</I> 
+
+<DD>The variable must be an atom-style variable. 
+
+<DT><I>Variable for group is invalid style</I> 
+
+<DD>Only atom-style variables can be used. 
+
+<DT><I>Variable for region cylinder is invalid style</I> 
+
+<DD>Only equal-style varaibles are allowed. 
+
+<DT><I>Variable for region is invalid style</I> 
+
+<DD>Only equal-style variables can be used. 
+
+<DT><I>Variable for region is not equal style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable for region sphere is invalid style</I> 
+
+<DD>Only equal-style varaibles are allowed. 
+
+<DT><I>Variable for restart is invalid style</I> 
+
+<DD>Only equal-style variables can be used. 
+
+<DT><I>Variable for set command is invalid style</I> 
+
+<DD>Only atom-style variables can be used. 
+
+<DT><I>Variable for thermo every is invalid style</I> 
+
+<DD>Only equal-style variables can be used. 
+
+<DT><I>Variable for velocity set is invalid style</I> 
+
+<DD>Only atom-style variables can be used. 
+
+<DT><I>Variable for voronoi radius is not atom style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable formula compute array is accessed out-of-range</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable formula compute vector is accessed out-of-range</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable formula fix array is accessed out-of-range</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable formula fix vector is accessed out-of-range</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable has circular dependency</I> 
+
+<DD>A circular dependency is when variable "a" in used by variable "b" and
+variable "b" is also used by varaible "a".  Circular dependencies with
+longer chains of dependence are also not allowed. 
+
+<DT><I>Variable name between brackets must be alphanumeric or underscore characters</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for compute chunk/atom does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for compute reduce does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for compute ti does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for create_atoms does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for dump every does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for dump image center does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for dump image persp does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for dump image phi does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for dump image theta does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for dump image zoom does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for fix adapt does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for fix addforce does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for fix ave/atom does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for fix ave/chunk does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for fix ave/correlate does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for fix ave/histo does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for fix ave/spatial does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for fix ave/time does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for fix aveforce does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for fix deform does not exist</I> 
+
+<DD>Self-explantory. 
+
+<DT><I>Variable name for fix efield does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for fix gravity does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for fix heat does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for fix indent does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for fix langevin does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for fix move does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for fix setforce does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for fix store/state does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for fix temp/berendsen does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for fix temp/csvr does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for fix temp/rescale does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for fix vector does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for fix wall does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for fix wall/reflect does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for fix wall/srd does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for group does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for group dynamic does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for region cylinder does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for region does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for region sphere does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for restart does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for set command does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for thermo every does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for velocity set does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name for voronoi radius does not exist</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable name must be alphanumeric or underscore characters</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Variable uses atom property that isn't allocated</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Velocity command before simulation box is defined</I> 
+
+<DD>The velocity command cannot be used before a read_data, read_restart,
+or create_box command. 
+
+<DT><I>Velocity command with no atoms existing</I> 
+
+<DD>A velocity command has been used, but no atoms yet exist. 
+
+<DT><I>Velocity ramp in z for a 2d problem</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Velocity rigid used with non-rigid fix-ID</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Velocity temperature ID does calculate a velocity bias</I> 
+
+<DD>The specified compute must compute a bias for temperature. 
+
+<DT><I>Velocity temperature ID does not compute temperature</I> 
+
+<DD>The compute ID given to the velocity command must compute
+temperature. 
+
+<DT><I>Verlet/split can only currently be used with comm_style brick</I> 
+
+<DD>This is a current restriction in LAMMPS. 
+
+<DT><I>Verlet/split does not yet support TIP4P</I> 
+
+<DD>This is a current limitation. 
+
+<DT><I>Verlet/split requires 2 partitions</I> 
+
+<DD>See the -partition command-line switch. 
+
+<DT><I>Verlet/split requires Rspace partition layout be multiple of Kspace partition layout in each dim</I> 
+
+<DD>This is controlled by the processors command. 
+
+<DT><I>Verlet/split requires Rspace partition size be multiple of Kspace partition size</I> 
+
+<DD>This is so there is an equal number of Rspace processors for every
+Kspace processor. 
+
+<DT><I>Virial was not tallied on needed timestep</I> 
+
+<DD>You are using a thermo keyword that requires potentials to
+have tallied the virial, but they didn't on this timestep.  See the
+variable doc page for ideas on how to make this work. 
+
+<DT><I>Voro++ error: narea and neigh have a different size</I> 
+
+<DD>This error is returned by the Voro++ library. 
+
+<DT><I>Wall defined twice in fix wall command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Wall defined twice in fix wall/reflect command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Wall defined twice in fix wall/srd command</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Water H epsilon must be 0.0 for pair style lj/cut/tip4p/cut</I> 
+
+<DD>This is because LAMMPS does not compute the Lennard-Jones interactions
+with these particles for efficiency reasons. 
+
+<DT><I>Water H epsilon must be 0.0 for pair style lj/cut/tip4p/long</I> 
+
+<DD>This is because LAMMPS does not compute the Lennard-Jones interactions
+with these particles for efficiency reasons. 
+
+<DT><I>Water H epsilon must be 0.0 for pair style lj/long/tip4p/long</I> 
+
+<DD>This is because LAMMPS does not compute the Lennard-Jones interactions
+with these particles for efficiency reasons. 
+
+<DT><I>World variable count doesn't match # of partitions</I> 
+
+<DD>A world-style variable must specify a number of values equal to the
+number of processor partitions. 
+
+<DT><I>Write_data command before simulation box is defined</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Write_restart command before simulation box is defined</I> 
+
+<DD>The write_restart command cannot be used before a read_data,
+read_restart, or create_box command. 
+
+<DT><I>Writing to MPI-IO filename when MPIIO package is not installed</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Zero length rotation vector with displace_atoms</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Zero length rotation vector with fix move</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Zero-length lattice orient vector</I> 
+
+<DD>Self-explanatory. 
+
+
+</DL>
+<H4><A NAME = "warn"></A>Warnings: 
+</H4>
+<DL>
+
+<DT><I>Adjusting Coulombic cutoff for MSM, new cutoff = %g</I> 
+
+<DD>The adjust/cutoff command is turned on and the Coulombic cutoff has been
+adjusted to match the user-specified accuracy. 
+
+<DT><I>Angle atoms missing at step %ld</I> 
+
+<DD>One or more of 3 atoms needed to compute a particular angle are
 missing on this processor.  Typically this is because the pairwise
 cutoff is set too short or the angle has blown apart and an atom is
-too far away.</dd>
-<dt><em>Angle style in data file differs from currently defined angle style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Atom style in data file differs from currently defined atom style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Bond atom missing in box size check</em></dt>
-<dd>The 2nd atoms needed to compute a particular bond is missing on this
+too far away. 
+
+<DT><I>Angle style in data file differs from currently defined angle style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Atom style in data file differs from currently defined atom style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Bond atom missing in box size check</I> 
+
+<DD>The 2nd atoms needed to compute a particular bond is missing on this
 processor.  Typically this is because the pairwise cutoff is set too
-short or the bond has blown apart and an atom is too far away.</dd>
-<dt><em>Bond atom missing in image check</em></dt>
-<dd>The 2nd atom in a particular bond is missing on this processor.
+short or the bond has blown apart and an atom is too far away. 
+
+<DT><I>Bond atom missing in image check</I> 
+
+<DD>The 2nd atom in a particular bond is missing on this processor.
 Typically this is because the pairwise cutoff is set too short or the
-bond has blown apart and an atom is too far away.</dd>
-<dt><em>Bond atoms missing at step %ld</em></dt>
-<dd>The 2nd atom needed to compute a particular bond is missing on this
+bond has blown apart and an atom is too far away. 
+
+<DT><I>Bond atoms missing at step %ld</I> 
+
+<DD>The 2nd atom needed to compute a particular bond is missing on this
 processor.  Typically this is because the pairwise cutoff is set too
-short or the bond has blown apart and an atom is too far away.</dd>
-<dt><em>Bond style in data file differs from currently defined bond style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Bond/angle/dihedral extent &gt; half of periodic box length</em></dt>
-<dd>This is a restriction because LAMMPS can be confused about which image
+short or the bond has blown apart and an atom is too far away. 
+
+<DT><I>Bond style in data file differs from currently defined bond style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Bond/angle/dihedral extent > half of periodic box length</I> 
+
+<DD>This is a restriction because LAMMPS can be confused about which image
 of an atom in the bonded interaction is the correct one to use.
-&#8220;Extent&#8221; in this context means the maximum end-to-end length of the
+"Extent" in this context means the maximum end-to-end length of the
 bond/angle/dihedral.  LAMMPS computes this by taking the maximum bond
 length, multiplying by the number of bonds in the interaction (e.g. 3
-for a dihedral) and adding a small amount of stretch.</dd>
-<dt><em>Both groups in compute group/group have a net charge; the Kspace boundary correction to energy will be non-zero</em></dt>
-<dd>Self-explantory.</dd>
-<dt><em>Cannot count rigid body degrees-of-freedom before bodies are fully initialized</em></dt>
-<dd>This means the temperature associated with the rigid bodies may be
-incorrect on this timestep.</dd>
-<dt><em>Cannot count rigid body degrees-of-freedom before bodies are initialized</em></dt>
-<dd>This means the temperature associated with the rigid bodies may be
-incorrect on this timestep.</dd>
-<dt><em>Cannot include log terms without 1/r terms; setting flagHI to 1</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Cannot include log terms without 1/r terms; setting flagHI to 1.</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Charges are set, but coulombic solver is not used</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Charges did not converge at step %ld: %lg</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Communication cutoff is too small for SNAP micro load balancing, increased to %lf</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Compute cna/atom cutoff may be too large to find ghost atom neighbors</em></dt>
-<dd>The neighbor cutoff used may not encompass enough ghost atoms
-to perform this operation correctly.</dd>
-<dt><em>Computing temperature of portions of rigid bodies</em></dt>
-<dd>The group defined by the temperature compute does not encompass all
+for a dihedral) and adding a small amount of stretch. 
+
+<DT><I>Both groups in compute group/group have a net charge; the Kspace boundary correction to energy will be non-zero</I> 
+
+<DD>Self-explantory. 
+
+<DT><I>Cannot count rigid body degrees-of-freedom before bodies are fully initialized</I> 
+
+<DD>This means the temperature associated with the rigid bodies may be
+incorrect on this timestep. 
+
+<DT><I>Cannot count rigid body degrees-of-freedom before bodies are initialized</I> 
+
+<DD>This means the temperature associated with the rigid bodies may be
+incorrect on this timestep. 
+
+<DT><I>Cannot include log terms without 1/r terms; setting flagHI to 1</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Cannot include log terms without 1/r terms; setting flagHI to 1.</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Charges are set, but coulombic solver is not used</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Charges did not converge at step %ld: %lg</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Communication cutoff is too small for SNAP micro load balancing, increased to %lf</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Compute cna/atom cutoff may be too large to find ghost atom neighbors</I> 
+
+<DD>The neighbor cutoff used may not encompass enough ghost atoms
+to perform this operation correctly. 
+
+<DT><I>Computing temperature of portions of rigid bodies</I> 
+
+<DD>The group defined by the temperature compute does not encompass all
 the atoms in one or more rigid bodies, so the change in
 degrees-of-freedom for the atoms in those partial rigid bodies will
-not be accounted for.</dd>
-<dt><em>Create_bonds max distance &gt; minimum neighbor cutoff</em></dt>
-<dd>This means atom pairs for some atom types may not be in the neighbor
-list and thus no bond can be created between them.</dd>
-<dt><em>Delete_atoms cutoff &gt; minimum neighbor cutoff</em></dt>
-<dd>This means atom pairs for some atom types may not be in the neighbor
-list and thus an atom in that pair cannot be deleted.</dd>
-<dt><em>Dihedral atoms missing at step %ld</em></dt>
-<dd>One or more of 4 atoms needed to compute a particular dihedral are
+not be accounted for. 
+
+<DT><I>Create_bonds max distance > minimum neighbor cutoff</I> 
+
+<DD>This means atom pairs for some atom types may not be in the neighbor
+list and thus no bond can be created between them. 
+
+<DT><I>Delete_atoms cutoff > minimum neighbor cutoff</I> 
+
+<DD>This means atom pairs for some atom types may not be in the neighbor
+list and thus an atom in that pair cannot be deleted. 
+
+<DT><I>Dihedral atoms missing at step %ld</I> 
+
+<DD>One or more of 4 atoms needed to compute a particular dihedral are
 missing on this processor.  Typically this is because the pairwise
 cutoff is set too short or the dihedral has blown apart and an atom is
-too far away.</dd>
-<dt><em>Dihedral problem</em></dt>
-<dd>Conformation of the 4 listed dihedral atoms is extreme; you may want
-to check your simulation geometry.</dd>
-<dt><em>Dihedral problem: %d %ld %d %d %d %d</em></dt>
-<dd>Conformation of the 4 listed dihedral atoms is extreme; you may want
-to check your simulation geometry.</dd>
-<dt><em>Dihedral style in data file differs from currently defined dihedral style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Dump dcd/xtc timestamp may be wrong with fix dt/reset</em></dt>
-<dd>If the fix changes the timestep, the dump dcd file will not
-reflect the change.</dd>
-<dt><em>Estimated error in splitting of dispersion coeffs is %g</em></dt>
-<dd>Error is greater than 0.0001 percent.</dd>
-<dt><em>Ewald/disp Newton solver failed, using old method to estimate g_ewald</em></dt>
-<dd>Self-explanatory. Choosing a different cutoff value may help.</dd>
-<dt><em>FENE bond too long</em></dt>
-<dd>A FENE bond has stretched dangerously far.  It&#8217;s interaction strength
-will be truncated to attempt to prevent the bond from blowing up.</dd>
-<dt><em>FENE bond too long: %ld %d %d %g</em></dt>
-<dd>A FENE bond has stretched dangerously far.  It&#8217;s interaction strength
-will be truncated to attempt to prevent the bond from blowing up.</dd>
-<dt><em>FENE bond too long: %ld %g</em></dt>
-<dd>A FENE bond has stretched dangerously far.  It&#8217;s interaction strength
-will be truncated to attempt to prevent the bond from blowing up.</dd>
-<dt><em>Fix SRD walls overlap but fix srd overlap not set</em></dt>
-<dd>You likely want to set this in your input script.</dd>
-<dt><em>Fix bond/swap will ignore defined angles</em></dt>
-<dd>See the doc page for fix bond/swap for more info on this
-restriction.</dd>
-<dt><em>Fix evaporate may delete atom with non-zero molecule ID</em></dt>
-<dd>This is probably an error, since you should not delete only one atom
-of a molecule.</dd>
-<dt><em>Fix gcmc using full_energy option</em></dt>
-<dd>Fix gcmc has automatically turned on the full_energy option since it
+too far away. 
+
+<DT><I>Dihedral problem</I> 
+
+<DD>Conformation of the 4 listed dihedral atoms is extreme; you may want
+to check your simulation geometry. 
+
+<DT><I>Dihedral problem: %d %ld %d %d %d %d</I> 
+
+<DD>Conformation of the 4 listed dihedral atoms is extreme; you may want
+to check your simulation geometry. 
+
+<DT><I>Dihedral style in data file differs from currently defined dihedral style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Dump dcd/xtc timestamp may be wrong with fix dt/reset</I> 
+
+<DD>If the fix changes the timestep, the dump dcd file will not
+reflect the change. 
+
+<DT><I>Estimated error in splitting of dispersion coeffs is %g</I> 
+
+<DD>Error is greater than 0.0001 percent. 
+
+<DT><I>Ewald/disp Newton solver failed, using old method to estimate g_ewald</I> 
+
+<DD>Self-explanatory. Choosing a different cutoff value may help. 
+
+<DT><I>FENE bond too long</I> 
+
+<DD>A FENE bond has stretched dangerously far.  It's interaction strength
+will be truncated to attempt to prevent the bond from blowing up. 
+
+<DT><I>FENE bond too long: %ld %d %d %g</I> 
+
+<DD>A FENE bond has stretched dangerously far.  It's interaction strength
+will be truncated to attempt to prevent the bond from blowing up. 
+
+<DT><I>FENE bond too long: %ld %g</I> 
+
+<DD>A FENE bond has stretched dangerously far.  It's interaction strength
+will be truncated to attempt to prevent the bond from blowing up. 
+
+<DT><I>Fix SRD walls overlap but fix srd overlap not set</I> 
+
+<DD>You likely want to set this in your input script. 
+
+<DT><I>Fix bond/swap will ignore defined angles</I> 
+
+<DD>See the doc page for fix bond/swap for more info on this
+restriction. 
+
+<DT><I>Fix evaporate may delete atom with non-zero molecule ID</I> 
+
+<DD>This is probably an error, since you should not delete only one atom
+of a molecule. 
+
+<DT><I>Fix gcmc using full_energy option</I> 
+
+<DD>Fix gcmc has automatically turned on the full_energy option since it
 is required for systems like the one specified by the user. User input
 included one or more of the following: kspace, triclinic, a hybrid
-pair style, an eam pair style, or no &#8220;single&#8221; function for the pair
-style.</dd>
-<dt><em>Fix move does not update angular momentum</em></dt>
-<dd>Atoms store this quantity, but fix move does not (yet) update it.</dd>
-<dt><em>Fix move does not update quaternions</em></dt>
-<dd>Atoms store this quantity, but fix move does not (yet) update it.</dd>
-<dt><em>Fix qeq CG convergence failed (%g) after %d iterations at %ld step</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix qeq has non-zero lower Taper radius cutoff</em></dt>
-<dd>Absolute value must be &lt;= 0.01.</dd>
-<dt><em>Fix qeq has very low Taper radius cutoff</em></dt>
-<dd>Value should typically be &gt;= 5.0.</dd>
-<dt><em>Fix qeq/dynamic tolerance may be too small for damped dynamics</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Fix rattle should come after all other integration fixes</em></dt>
-<dd>This fix is designed to work after all other integration fixes change
+pair style, an eam pair style, or no "single" function for the pair
+style. 
+
+<DT><I>Fix move does not update angular momentum</I> 
+
+<DD>Atoms store this quantity, but fix move does not (yet) update it. 
+
+<DT><I>Fix move does not update quaternions</I> 
+
+<DD>Atoms store this quantity, but fix move does not (yet) update it. 
+
+<DT><I>Fix qeq CG convergence failed (%g) after %d iterations at %ld step</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix qeq has non-zero lower Taper radius cutoff</I> 
+
+<DD>Absolute value must be <= 0.01. 
+
+<DT><I>Fix qeq has very low Taper radius cutoff</I> 
+
+<DD>Value should typically be >= 5.0. 
+
+<DT><I>Fix qeq/dynamic tolerance may be too small for damped dynamics</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Fix rattle should come after all other integration fixes</I> 
+
+<DD>This fix is designed to work after all other integration fixes change
 atom positions.  Thus it should be the last integration fix specified.
 If not, it will not satisfy the desired constraints as well as it
-otherwise would.</dd>
-<dt><em>Fix recenter should come after all other integration fixes</em></dt>
-<dd>Other fixes may change the position of the center-of-mass, so
-fix recenter should come last.</dd>
-<dt><em>Fix srd SRD moves may trigger frequent reneighboring</em></dt>
-<dd>This is because the SRD particles may move long distances.</dd>
-<dt><em>Fix srd grid size &gt; 1/4 of big particle diameter</em></dt>
-<dd>This may cause accuracy problems.</dd>
-<dt><em>Fix srd particle moved outside valid domain</em></dt>
-<dd>This may indicate a problem with your simulation parameters.</dd>
-<dt><em>Fix srd particles may move &gt; big particle diameter</em></dt>
-<dd>This may cause accuracy problems.</dd>
-<dt><em>Fix srd viscosity &lt; 0.0 due to low SRD density</em></dt>
-<dd>This may cause accuracy problems.</dd>
-<dt><em>Fix thermal/conductivity comes before fix ave/spatial</em></dt>
-<dd>The order of these 2 fixes in your input script is such that fix
+otherwise would. 
+
+<DT><I>Fix recenter should come after all other integration fixes</I> 
+
+<DD>Other fixes may change the position of the center-of-mass, so
+fix recenter should come last. 
+
+<DT><I>Fix srd SRD moves may trigger frequent reneighboring</I> 
+
+<DD>This is because the SRD particles may move long distances. 
+
+<DT><I>Fix srd grid size > 1/4 of big particle diameter</I> 
+
+<DD>This may cause accuracy problems. 
+
+<DT><I>Fix srd particle moved outside valid domain</I> 
+
+<DD>This may indicate a problem with your simulation parameters. 
+
+<DT><I>Fix srd particles may move > big particle diameter</I> 
+
+<DD>This may cause accuracy problems. 
+
+<DT><I>Fix srd viscosity < 0.0 due to low SRD density</I> 
+
+<DD>This may cause accuracy problems. 
+
+<DT><I>Fix thermal/conductivity comes before fix ave/spatial</I> 
+
+<DD>The order of these 2 fixes in your input script is such that fix
 thermal/conductivity comes first.  If you are using fix ave/spatial to
 measure the temperature profile induced by fix viscosity, then this
 may cause a glitch in the profile since you are averaging immediately
 after swaps have occurred.  Flipping the order of the 2 fixes
-typically helps.</dd>
-<dt><em>Fix viscosity comes before fix ave/spatial</em></dt>
-<dd>The order of these 2 fixes in your input script is such that
+typically helps. 
+
+<DT><I>Fix viscosity comes before fix ave/spatial</I> 
+
+<DD>The order of these 2 fixes in your input script is such that
 fix viscosity comes first.  If you are using fix ave/spatial
 to measure the velocity profile induced by fix viscosity, then
 this may cause a glitch in the profile since you are averaging
 immediately after swaps have occurred.  Flipping the order
-of the 2 fixes typically helps.</dd>
-<dt><em>Fixes cannot send data in Kokkos communication, switching to classic communication</em></dt>
-<dd>This is current restriction with Kokkos.</dd>
-<dt><em>For better accuracy use &#8216;pair_modify table 0&#8217;</em></dt>
-<dd>The user-specified force accuracy cannot be achieved unless the table
-feature is disabled by using &#8216;pair_modify table 0&#8217;.</dd>
-<dt><em>Geometric mixing assumed for 1/r^6 coefficients</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Group for fix_modify temp != fix group</em></dt>
-<dd>The fix_modify command is specifying a temperature computation that
+of the 2 fixes typically helps. 
+
+<DT><I>Fixes cannot send data in Kokkos communication, switching to classic communication</I> 
+
+<DD>This is current restriction with Kokkos. 
+
+<DT><I>For better accuracy use 'pair_modify table 0'</I> 
+
+<DD>The user-specified force accuracy cannot be achieved unless the table
+feature is disabled by using 'pair_modify table 0'. 
+
+<DT><I>Geometric mixing assumed for 1/r^6 coefficients</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Group for fix_modify temp != fix group</I> 
+
+<DD>The fix_modify command is specifying a temperature computation that
 computes a temperature on a different group of atoms than the fix
-itself operates on.  This is probably not what you want to do.</dd>
-<dt><em>H matrix size has been exceeded: m_fill=%d H.m=%dn</em></dt>
-<dd>This is the size of the matrix.</dd>
-<dt><em>Improper atoms missing at step %ld</em></dt>
-<dd>One or more of 4 atoms needed to compute a particular improper are
+itself operates on.  This is probably not what you want to do. 
+
+<DT><I>H matrix size has been exceeded: m_fill=%d H.m=%d\n</I> 
+
+<DD>This is the size of the matrix. 
+
+<DT><I>Improper atoms missing at step %ld</I> 
+
+<DD>One or more of 4 atoms needed to compute a particular improper are
 missing on this processor.  Typically this is because the pairwise
 cutoff is set too short or the improper has blown apart and an atom is
-too far away.</dd>
-<dt><em>Improper problem: %d %ld %d %d %d %d</em></dt>
-<dd>Conformation of the 4 listed improper atoms is extreme; you may want
-to check your simulation geometry.</dd>
-<dt><em>Improper style in data file differs from currently defined improper style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Inconsistent image flags</em></dt>
-<dd>The image flags for a pair on bonded atoms appear to be inconsistent.
+too far away. 
+
+<DT><I>Improper problem: %d %ld %d %d %d %d</I> 
+
+<DD>Conformation of the 4 listed improper atoms is extreme; you may want
+to check your simulation geometry. 
+
+<DT><I>Improper style in data file differs from currently defined improper style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Inconsistent image flags</I> 
+
+<DD>The image flags for a pair on bonded atoms appear to be inconsistent.
 Inconsistent means that when the coordinates of the two atoms are
 unwrapped using the image flags, the two atoms are far apart.
 Specifically they are further apart than half a periodic box length.
@@ -5986,393 +10636,533 @@ flags for the 2 atoms in a bond that straddles a periodic boundary.
 They should be different by 1 in that case.  This is a warning because
 inconsistent image flags will not cause problems for dynamics or most
 LAMMPS simulations.  However they can cause problems when such atoms
-are used with the fix rigid or replicate commands.</dd>
-<dt><em>KIM Model does not provide `energy&#8217;; Potential energy will be zero</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>KIM Model does not provide `forces&#8217;; Forces will be zero</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>KIM Model does not provide `particleEnergy&#8217;; energy per atom will be zero</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>KIM Model does not provide `particleVirial&#8217;; virial per atom will be zero</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Kspace_modify slab param &lt; 2.0 may cause unphysical behavior</em></dt>
-<dd>The kspace_modify slab parameter should be larger to insure periodic
-grids padded with empty space do not overlap.</dd>
-<dt><em>Less insertions than requested</em></dt>
-<dd>The fix pour command was unsuccessful at finding open space
-for as many particles as it tried to insert.</dd>
-<dt><em>Library error in lammps_gather_atoms</em></dt>
-<dd>This library function cannot be used if atom IDs are not defined
-or are not consecutively numbered.</dd>
-<dt><em>Library error in lammps_scatter_atoms</em></dt>
-<dd>This library function cannot be used if atom IDs are not defined or
+are used with the fix rigid or replicate commands. 
+
+<DT><I>KIM Model does not provide `energy'; Potential energy will be zero</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>KIM Model does not provide `forces'; Forces will be zero</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>KIM Model does not provide `particleEnergy'; energy per atom will be zero</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>KIM Model does not provide `particleVirial'; virial per atom will be zero</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Kspace_modify slab param < 2.0 may cause unphysical behavior</I> 
+
+<DD>The kspace_modify slab parameter should be larger to insure periodic
+grids padded with empty space do not overlap. 
+
+<DT><I>Less insertions than requested</I> 
+
+<DD>The fix pour command was unsuccessful at finding open space
+for as many particles as it tried to insert. 
+
+<DT><I>Library error in lammps_gather_atoms</I> 
+
+<DD>This library function cannot be used if atom IDs are not defined
+or are not consecutively numbered. 
+
+<DT><I>Library error in lammps_scatter_atoms</I> 
+
+<DD>This library function cannot be used if atom IDs are not defined or
 are not consecutively numbered, or if no atom map is defined.  See the
-atom_modify command for details about atom maps.</dd>
-<dt><em>Lost atoms via change_box: original %ld current %ld</em></dt>
-<dd>The command options you have used caused atoms to be lost.</dd>
-<dt><em>Lost atoms via displace_atoms: original %ld current %ld</em></dt>
-<dd>The command options you have used caused atoms to be lost.</dd>
-<dt><em>Lost atoms: original %ld current %ld</em></dt>
-<dd>Lost atoms are checked for each time thermo output is done.  See the
+atom_modify command for details about atom maps. 
+
+<DT><I>Lost atoms via change_box: original %ld current %ld</I> 
+
+<DD>The command options you have used caused atoms to be lost. 
+
+<DT><I>Lost atoms via displace_atoms: original %ld current %ld</I> 
+
+<DD>The command options you have used caused atoms to be lost. 
+
+<DT><I>Lost atoms: original %ld current %ld</I> 
+
+<DD>Lost atoms are checked for each time thermo output is done.  See the
 thermo_modify lost command for options.  Lost atoms usually indicate
 bad dynamics, e.g. atoms have been blown far out of the simulation
-box, or moved futher than one processor&#8217;s sub-domain away before
-reneighboring.</dd>
-<dt><em>MSM mesh too small, increasing to 2 points in each direction</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Mismatch between velocity and compute groups</em></dt>
-<dd>The temperature computation used by the velocity command will not be
-on the same group of atoms that velocities are being set for.</dd>
-<dt><em>Mixing forced for lj coefficients</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Molecule attributes do not match system attributes</em></dt>
-<dd>An attribute is specified (e.g. diameter, charge) that is
-not defined for the specified atom style.</dd>
-<dt><em>Molecule has bond topology but no special bond settings</em></dt>
-<dd>This means the bonded atoms will not be excluded in pair-wise
-interactions.</dd>
-<dt><em>Molecule template for create_atoms has multiple molecules</em></dt>
-<dd>The create_atoms command will only create molecules of a single type,
-i.e. the first molecule in the template.</dd>
-<dt><em>Molecule template for fix gcmc has multiple molecules</em></dt>
-<dd>The fix gcmc command will only create molecules of a single type,
-i.e. the first molecule in the template.</dd>
-<dt><em>Molecule template for fix shake has multiple molecules</em></dt>
-<dd>The fix shake command will only recoginze molecules of a single
-type, i.e. the first molecule in the template.</dd>
-<dt><em>More than one compute centro/atom</em></dt>
-<dd>It is not efficient to use compute centro/atom more than once.</dd>
-<dt><em>More than one compute cluster/atom</em></dt>
-<dd>It is not efficient to use compute cluster/atom  more than once.</dd>
-<dt><em>More than one compute cna/atom defined</em></dt>
-<dd>It is not efficient to use compute cna/atom  more than once.</dd>
-<dt><em>More than one compute contact/atom</em></dt>
-<dd>It is not efficient to use compute contact/atom more than once.</dd>
-<dt><em>More than one compute coord/atom</em></dt>
-<dd>It is not efficient to use compute coord/atom more than once.</dd>
-<dt><em>More than one compute damage/atom</em></dt>
-<dd>It is not efficient to use compute ke/atom more than once.</dd>
-<dt><em>More than one compute dilatation/atom</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>More than one compute erotate/sphere/atom</em></dt>
-<dd>It is not efficient to use compute erorate/sphere/atom more than once.</dd>
-<dt><em>More than one compute ke/atom</em></dt>
-<dd>It is not efficient to use compute ke/atom more than once.</dd>
-<dt><em>More than one compute plasticity/atom</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>More than one compute sna/atom</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>More than one compute snad/atom</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>More than one compute snav/atom</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>More than one fix poems</em></dt>
-<dd>It is not efficient to use fix poems more than once.</dd>
-<dt><em>More than one fix rigid</em></dt>
-<dd>It is not efficient to use fix rigid more than once.</dd>
-<dt><em>Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies</em></dt>
-<dd>This is because excluding specific pair interactions also excludes
+box, or moved futher than one processor's sub-domain away before
+reneighboring. 
+
+<DT><I>MSM mesh too small, increasing to 2 points in each direction</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Mismatch between velocity and compute groups</I> 
+
+<DD>The temperature computation used by the velocity command will not be
+on the same group of atoms that velocities are being set for. 
+
+<DT><I>Mixing forced for lj coefficients</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Molecule attributes do not match system attributes</I> 
+
+<DD>An attribute is specified (e.g. diameter, charge) that is
+not defined for the specified atom style. 
+
+<DT><I>Molecule has bond topology but no special bond settings</I> 
+
+<DD>This means the bonded atoms will not be excluded in pair-wise
+interactions. 
+
+<DT><I>Molecule template for create_atoms has multiple molecules</I> 
+
+<DD>The create_atoms command will only create molecules of a single type,
+i.e. the first molecule in the template. 
+
+<DT><I>Molecule template for fix gcmc has multiple molecules</I> 
+
+<DD>The fix gcmc command will only create molecules of a single type,
+i.e. the first molecule in the template. 
+
+<DT><I>Molecule template for fix shake has multiple molecules</I> 
+
+<DD>The fix shake command will only recoginze molecules of a single
+type, i.e. the first molecule in the template. 
+
+<DT><I>More than one compute centro/atom</I> 
+
+<DD>It is not efficient to use compute centro/atom more than once. 
+
+<DT><I>More than one compute cluster/atom</I> 
+
+<DD>It is not efficient to use compute cluster/atom  more than once. 
+
+<DT><I>More than one compute cna/atom defined</I> 
+
+<DD>It is not efficient to use compute cna/atom  more than once. 
+
+<DT><I>More than one compute contact/atom</I> 
+
+<DD>It is not efficient to use compute contact/atom more than once. 
+
+<DT><I>More than one compute coord/atom</I> 
+
+<DD>It is not efficient to use compute coord/atom more than once. 
+
+<DT><I>More than one compute damage/atom</I> 
+
+<DD>It is not efficient to use compute ke/atom more than once. 
+
+<DT><I>More than one compute dilatation/atom</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>More than one compute erotate/sphere/atom</I> 
+
+<DD>It is not efficient to use compute erorate/sphere/atom more than once. 
+
+<DT><I>More than one compute ke/atom</I> 
+
+<DD>It is not efficient to use compute ke/atom more than once. 
+
+<DT><I>More than one compute plasticity/atom</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>More than one compute sna/atom</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>More than one compute snad/atom</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>More than one compute snav/atom</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>More than one fix poems</I> 
+
+<DD>It is not efficient to use fix poems more than once. 
+
+<DT><I>More than one fix rigid</I> 
+
+<DD>It is not efficient to use fix rigid more than once. 
+
+<DT><I>Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies</I> 
+
+<DD>This is because excluding specific pair interactions also excludes
 them from long-range interactions which may not be the desired effect.
 The special_bonds command handles this consistently by insuring
 excluded (or weighted) 1-2, 1-3, 1-4 interactions are treated
 consistently by both the short-range pair style and the long-range
 solver.  This is not done for exclusions of charged atom pairs via the
-neigh_modify exclude command.</dd>
-<dt><em>New thermo_style command, previous thermo_modify settings will be lost</em></dt>
-<dd>If a thermo_style command is used after a thermo_modify command, the
+neigh_modify exclude command. 
+
+<DT><I>New thermo_style command, previous thermo_modify settings will be lost</I> 
+
+<DD>If a thermo_style command is used after a thermo_modify command, the
 settings changed by the thermo_modify command will be reset to their
 default values.  This is because the thermo_modify commmand acts on
 the currently defined thermo style, and a thermo_style command creates
-a new style.</dd>
-<dt><em>No Kspace calculation with verlet/split</em></dt>
-<dd>The 2nd partition performs a kspace calculation so the kspace_style
-command must be used.</dd>
-<dt><em>No automatic unit conversion to XTC file format conventions possible for units lj</em></dt>
-<dd>This means no scaling will be performed.</dd>
-<dt><em>No fixes defined, atoms won&#8217;t move</em></dt>
-<dd>If you are not using a fix like nve, nvt, npt then atom velocities and
-coordinates will not be updated during timestepping.</dd>
-<dt><em>No joints between rigid bodies, use fix rigid instead</em></dt>
-<dd>The bodies defined by fix poems are not connected by joints.  POEMS
+a new style. 
+
+<DT><I>No Kspace calculation with verlet/split</I> 
+
+<DD>The 2nd partition performs a kspace calculation so the kspace_style
+command must be used. 
+
+<DT><I>No automatic unit conversion to XTC file format conventions possible for units lj</I> 
+
+<DD>This means no scaling will be performed. 
+
+<DT><I>No fixes defined, atoms won't move</I> 
+
+<DD>If you are not using a fix like nve, nvt, npt then atom velocities and
+coordinates will not be updated during timestepping. 
+
+<DT><I>No joints between rigid bodies, use fix rigid instead</I> 
+
+<DD>The bodies defined by fix poems are not connected by joints.  POEMS
 will integrate the body motion, but it would be more efficient to use
-fix rigid.</dd>
-<dt><em>Not using real units with pair reax</em></dt>
-<dd>This is most likely an error, unless you have created your own ReaxFF
-parameter file in a different set of units.</dd>
-<dt><em>Number of MSM mesh points changed to be a multiple of 2</em></dt>
-<dd>MSM requires that the number of grid points in each direction be a multiple
+fix rigid. 
+
+<DT><I>Not using real units with pair reax</I> 
+
+<DD>This is most likely an error, unless you have created your own ReaxFF
+parameter file in a different set of units. 
+
+<DT><I>Number of MSM mesh points changed to be a multiple of 2</I> 
+
+<DD>MSM requires that the number of grid points in each direction be a multiple
 of two and the number of grid points in one or more directions have been
-adjusted to meet this requirement.</dd>
-<dt><em>OMP_NUM_THREADS environment is not set.</em></dt>
-<dd>This environment variable must be set appropriately to use the
-USER-OMP pacakge.</dd>
-<dt><em>One or more atoms are time integrated more than once</em></dt>
-<dd>This is probably an error since you typically do not want to
+adjusted to meet this requirement. 
+
+<DT><I>OMP_NUM_THREADS environment is not set.</I> 
+
+<DD>This environment variable must be set appropriately to use the
+USER-OMP pacakge. 
+
+<DT><I>One or more atoms are time integrated more than once</I> 
+
+<DD>This is probably an error since you typically do not want to
 advance the positions or velocities of an atom more than once
-per timestep.</dd>
-<dt><em>One or more chunks do not contain all atoms in molecule</em></dt>
-<dd>This may not be what you intended.</dd>
-<dt><em>One or more dynamic groups may not be updated at correct point in timestep</em></dt>
-<dd>If there are other fixes that act immediately after the intitial stage
+per timestep. 
+
+<DT><I>One or more chunks do not contain all atoms in molecule</I> 
+
+<DD>This may not be what you intended. 
+
+<DT><I>One or more dynamic groups may not be updated at correct point in timestep</I> 
+
+<DD>If there are other fixes that act immediately after the intitial stage
 of time integration within a timestep (i.e. after atoms move), then
 the command that sets up the dynamic group should appear after those
 fixes.  This will insure that dynamic group assignements are made
-after all atoms have moved.</dd>
-<dt><em>One or more respa levels compute no forces</em></dt>
-<dd>This is computationally inefficient.</dd>
-<dt><em>Pair COMB charge %.10f with force %.10f hit max barrier</em></dt>
-<dd>Something is possibly wrong with your model.</dd>
-<dt><em>Pair COMB charge %.10f with force %.10f hit min barrier</em></dt>
-<dd>Something is possibly wrong with your model.</dd>
-<dt><em>Pair brownian needs newton pair on for momentum conservation</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair dpd needs newton pair on for momentum conservation</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Pair dsmc: num_of_collisions &gt; number_of_A</em></dt>
-<dd>Collision model in DSMC is breaking down.</dd>
-<dt><em>Pair dsmc: num_of_collisions &gt; number_of_B</em></dt>
-<dd>Collision model in DSMC is breaking down.</dd>
-<dt><em>Pair style in data file differs from currently defined pair style</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Particle deposition was unsuccessful</em></dt>
-<dd>The fix deposit command was not able to insert as many atoms as
+after all atoms have moved. 
+
+<DT><I>One or more respa levels compute no forces</I> 
+
+<DD>This is computationally inefficient. 
+
+<DT><I>Pair COMB charge %.10f with force %.10f hit max barrier</I> 
+
+<DD>Something is possibly wrong with your model. 
+
+<DT><I>Pair COMB charge %.10f with force %.10f hit min barrier</I> 
+
+<DD>Something is possibly wrong with your model. 
+
+<DT><I>Pair brownian needs newton pair on for momentum conservation</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair dpd needs newton pair on for momentum conservation</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Pair dsmc: num_of_collisions > number_of_A</I> 
+
+<DD>Collision model in DSMC is breaking down. 
+
+<DT><I>Pair dsmc: num_of_collisions > number_of_B</I> 
+
+<DD>Collision model in DSMC is breaking down. 
+
+<DT><I>Pair style in data file differs from currently defined pair style</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Particle deposition was unsuccessful</I> 
+
+<DD>The fix deposit command was not able to insert as many atoms as
 needed.  The requested volume fraction may be too high, or other atoms
-may be in the insertion region.</dd>
-<dt><em>Proc sub-domain size &lt; neighbor skin, could lead to lost atoms</em></dt>
-<dd>The decomposition of the physical domain (likely due to load
-balancing) has led to a processor&#8217;s sub-domain being smaller than the
+may be in the insertion region. 
+
+<DT><I>Proc sub-domain size < neighbor skin, could lead to lost atoms</I> 
+
+<DD>The decomposition of the physical domain (likely due to load
+balancing) has led to a processor's sub-domain being smaller than the
 neighbor skin in one or more dimensions.  Since reneighboring is
 triggered by atoms moving the skin distance, this may lead to lost
-atoms, if an atom moves all the way across a neighboring processor&#8217;s
-sub-domain before reneighboring is triggered.</dd>
-<dt><em>Reducing PPPM order b/c stencil extends beyond nearest neighbor processor</em></dt>
-<dd>This may lead to a larger grid than desired.  See the kspace_modify overlap
-command to prevent changing of the PPPM order.</dd>
-<dt><em>Reducing PPPMDisp Coulomb order b/c stencil extends beyond neighbor processor</em></dt>
-<dd>This may lead to a larger grid than desired.  See the kspace_modify overlap
-command to prevent changing of the PPPM order.</dd>
-<dt><em>Reducing PPPMDisp dispersion order b/c stencil extends beyond neighbor processor</em></dt>
-<dd>This may lead to a larger grid than desired.  See the kspace_modify overlap
-command to prevent changing of the PPPM order.</dd>
-<dt><em>Replacing a fix, but new group != old group</em></dt>
-<dd>The ID and style of a fix match for a fix you are changing with a fix
+atoms, if an atom moves all the way across a neighboring processor's
+sub-domain before reneighboring is triggered. 
+
+<DT><I>Reducing PPPM order b/c stencil extends beyond nearest neighbor processor</I> 
+
+<DD>This may lead to a larger grid than desired.  See the kspace_modify overlap
+command to prevent changing of the PPPM order. 
+
+<DT><I>Reducing PPPMDisp Coulomb order b/c stencil extends beyond neighbor processor</I> 
+
+<DD>This may lead to a larger grid than desired.  See the kspace_modify overlap
+command to prevent changing of the PPPM order. 
+
+<DT><I>Reducing PPPMDisp dispersion order b/c stencil extends beyond neighbor processor</I> 
+
+<DD>This may lead to a larger grid than desired.  See the kspace_modify overlap
+command to prevent changing of the PPPM order. 
+
+<DT><I>Replacing a fix, but new group != old group</I> 
+
+<DD>The ID and style of a fix match for a fix you are changing with a fix
 command, but the new group you are specifying does not match the old
-group.</dd>
-<dt><em>Replicating in a non-periodic dimension</em></dt>
-<dd>The parameters for a replicate command will cause a non-periodic
-dimension to be replicated; this may cause unwanted behavior.</dd>
-<dt><em>Resetting reneighboring criteria during PRD</em></dt>
-<dd>A PRD simulation requires that neigh_modify settings be delay = 0,
+group. 
+
+<DT><I>Replicating in a non-periodic dimension</I> 
+
+<DD>The parameters for a replicate command will cause a non-periodic
+dimension to be replicated; this may cause unwanted behavior. 
+
+<DT><I>Resetting reneighboring criteria during PRD</I> 
+
+<DD>A PRD simulation requires that neigh_modify settings be delay = 0,
 every = 1, check = yes.  Since these settings were not in place,
 LAMMPS changed them and will restore them to their original values
-after the PRD simulation.</dd>
-<dt><em>Resetting reneighboring criteria during TAD</em></dt>
-<dd>A TAD simulation requires that neigh_modify settings be delay = 0,
+after the PRD simulation. 
+
+<DT><I>Resetting reneighboring criteria during TAD</I> 
+
+<DD>A TAD simulation requires that neigh_modify settings be delay = 0,
 every = 1, check = yes.  Since these settings were not in place,
 LAMMPS changed them and will restore them to their original values
-after the PRD simulation.</dd>
-<dt><em>Resetting reneighboring criteria during minimization</em></dt>
-<dd>Minimization requires that neigh_modify settings be delay = 0, every =
+after the PRD simulation. 
+
+<DT><I>Resetting reneighboring criteria during minimization</I> 
+
+<DD>Minimization requires that neigh_modify settings be delay = 0, every =
 1, check = yes.  Since these settings were not in place, LAMMPS
 changed them and will restore them to their original values after the
-minimization.</dd>
-<dt><em>Restart file used different # of processors</em></dt>
-<dd>The restart file was written out by a LAMMPS simulation running on a
+minimization. 
+
+<DT><I>Restart file used different # of processors</I> 
+
+<DD>The restart file was written out by a LAMMPS simulation running on a
 different number of processors.  Due to round-off, the trajectories of
 your restarted simulation may diverge a little more quickly than if
-you ran on the same # of processors.</dd>
-<dt><em>Restart file used different 3d processor grid</em></dt>
-<dd>The restart file was written out by a LAMMPS simulation running on a
+you ran on the same # of processors. 
+
+<DT><I>Restart file used different 3d processor grid</I> 
+
+<DD>The restart file was written out by a LAMMPS simulation running on a
 different 3d grid of processors.  Due to round-off, the trajectories
 of your restarted simulation may diverge a little more quickly than if
-you ran on the same # of processors.</dd>
-<dt><em>Restart file used different boundary settings, using restart file values</em></dt>
-<dd>Your input script cannot change these restart file settings.</dd>
-<dt><em>Restart file used different newton bond setting, using restart file value</em></dt>
-<dd>The restart file value will override the setting in the input script.</dd>
-<dt><em>Restart file used different newton pair setting, using input script value</em></dt>
-<dd>The input script value will override the setting in the restart file.</dd>
-<dt><em>Restrain problem: %d %ld %d %d %d %d</em></dt>
-<dd>Conformation of the 4 listed dihedral atoms is extreme; you may want
-to check your simulation geometry.</dd>
-<dt><em>Running PRD with only one replica</em></dt>
-<dd>This is allowed, but you will get no parallel speed-up.</dd>
-<dt><em>SRD bin shifting turned on due to small lamda</em></dt>
-<dd>This is done to try to preserve accuracy.</dd>
-<dt><em>SRD bin size for fix srd differs from user request</em></dt>
-<dd>Fix SRD had to adjust the bin size to fit the simulation box.  See the
-cubic keyword if you want this message to be an error vs warning.</dd>
-<dt><em>SRD bins for fix srd are not cubic enough</em></dt>
-<dd>The bin shape is not within tolerance of cubic.  See the cubic
-keyword if you want this message to be an error vs warning.</dd>
-<dt><em>SRD particle %d started inside big particle %d on step %ld bounce %d</em></dt>
-<dd>See the inside keyword if you want this message to be an error vs
-warning.</dd>
-<dt><em>SRD particle %d started inside wall %d on step %ld bounce %d</em></dt>
-<dd>See the inside keyword if you want this message to be an error vs
-warning.</dd>
-<dt><em>Shake determinant &lt; 0.0</em></dt>
-<dd>The determinant of the quadratic equation being solved for a single
+you ran on the same # of processors. 
+
+<DT><I>Restart file used different boundary settings, using restart file values</I> 
+
+<DD>Your input script cannot change these restart file settings. 
+
+<DT><I>Restart file used different newton bond setting, using restart file value</I> 
+
+<DD>The restart file value will override the setting in the input script. 
+
+<DT><I>Restart file used different newton pair setting, using input script value</I> 
+
+<DD>The input script value will override the setting in the restart file. 
+
+<DT><I>Restrain problem: %d %ld %d %d %d %d</I> 
+
+<DD>Conformation of the 4 listed dihedral atoms is extreme; you may want
+to check your simulation geometry. 
+
+<DT><I>Running PRD with only one replica</I> 
+
+<DD>This is allowed, but you will get no parallel speed-up. 
+
+<DT><I>SRD bin shifting turned on due to small lamda</I> 
+
+<DD>This is done to try to preserve accuracy. 
+
+<DT><I>SRD bin size for fix srd differs from user request</I> 
+
+<DD>Fix SRD had to adjust the bin size to fit the simulation box.  See the
+cubic keyword if you want this message to be an error vs warning. 
+
+<DT><I>SRD bins for fix srd are not cubic enough</I> 
+
+<DD>The bin shape is not within tolerance of cubic.  See the cubic
+keyword if you want this message to be an error vs warning. 
+
+<DT><I>SRD particle %d started inside big particle %d on step %ld bounce %d</I> 
+
+<DD>See the inside keyword if you want this message to be an error vs
+warning. 
+
+<DT><I>SRD particle %d started inside wall %d on step %ld bounce %d</I> 
+
+<DD>See the inside keyword if you want this message to be an error vs
+warning. 
+
+<DT><I>Shake determinant < 0.0</I> 
+
+<DD>The determinant of the quadratic equation being solved for a single
 cluster specified by the fix shake command is numerically suspect.  LAMMPS
-will set it to 0.0 and continue.</dd>
-<dt><em>Should not allow rigid bodies to bounce off relecting walls</em></dt>
-<dd>LAMMPS allows this, but their dynamics are not computed correctly.</dd>
-<dt><em>Should not use fix nve/limit with fix shake</em></dt>
-<dd>This will lead to invalid constraint forces in the SHAKE computation.</dd>
-<dt><em>Simulations might be very slow because of large number of structure factors</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Slab correction not needed for MSM</em></dt>
-<dd>Slab correction is intended to be used with Ewald or PPPM and is not needed by MSM.</dd>
-<dt><em>System is not charge neutral, net charge = %g</em></dt>
-<dd>The total charge on all atoms on the system is not 0.0, which
-is not valid for the long-range Coulombic solvers.</dd>
-<dt><em>Table inner cutoff &gt;= outer cutoff</em></dt>
-<dd>You specified an inner cutoff for a Coulombic table that is longer
-than the global cutoff.  Probably not what you wanted.</dd>
-<dt><em>Temperature for MSST is not for group all</em></dt>
-<dd>User-assigned temperature to MSST fix does not compute temperature for
+will set it to 0.0 and continue. 
+
+<DT><I>Should not allow rigid bodies to bounce off relecting walls</I> 
+
+<DD>LAMMPS allows this, but their dynamics are not computed correctly. 
+
+<DT><I>Should not use fix nve/limit with fix shake</I> 
+
+<DD>This will lead to invalid constraint forces in the SHAKE computation. 
+
+<DT><I>Simulations might be very slow because of large number of structure factors</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Slab correction not needed for MSM</I> 
+
+<DD>Slab correction is intended to be used with Ewald or PPPM and is not needed by MSM. 
+
+<DT><I>System is not charge neutral, net charge = %g</I> 
+
+<DD>The total charge on all atoms on the system is not 0.0, which
+is not valid for the long-range Coulombic solvers. 
+
+<DT><I>Table inner cutoff >= outer cutoff</I> 
+
+<DD>You specified an inner cutoff for a Coulombic table that is longer
+than the global cutoff.  Probably not what you wanted. 
+
+<DT><I>Temperature for MSST is not for group all</I> 
+
+<DD>User-assigned temperature to MSST fix does not compute temperature for
 all atoms.  Since MSST computes a global pressure, the kinetic energy
 contribution from the temperature is assumed to also be for all atoms.
-Thus the pressure used by MSST could be inaccurate.</dd>
-<dt><em>Temperature for NPT is not for group all</em></dt>
-<dd>User-assigned temperature to NPT fix does not compute temperature for
+Thus the pressure used by MSST could be inaccurate. 
+
+<DT><I>Temperature for NPT is not for group all</I> 
+
+<DD>User-assigned temperature to NPT fix does not compute temperature for
 all atoms.  Since NPT computes a global pressure, the kinetic energy
 contribution from the temperature is assumed to also be for all atoms.
-Thus the pressure used by NPT could be inaccurate.</dd>
-<dt><em>Temperature for fix modify is not for group all</em></dt>
-<dd>The temperature compute is being used with a pressure calculation
-which does operate on group all, so this may be inconsistent.</dd>
-<dt><em>Temperature for thermo pressure is not for group all</em></dt>
-<dd>User-assigned temperature to thermo via the thermo_modify command does
+Thus the pressure used by NPT could be inaccurate. 
+
+<DT><I>Temperature for fix modify is not for group all</I> 
+
+<DD>The temperature compute is being used with a pressure calculation
+which does operate on group all, so this may be inconsistent. 
+
+<DT><I>Temperature for thermo pressure is not for group all</I> 
+
+<DD>User-assigned temperature to thermo via the thermo_modify command does
 not compute temperature for all atoms.  Since thermo computes a global
 pressure, the kinetic energy contribution from the temperature is
 assumed to also be for all atoms.  Thus the pressure printed by thermo
-could be inaccurate.</dd>
-<dt><em>The fix ave/spatial command has been replaced by the more flexible fix ave/chunk and compute chunk/atom commands &#8211; fix ave/spatial will be removed in the summer of 2015</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>The minimizer does not re-orient dipoles when using fix efield</em></dt>
-<dd>This means that only the atom coordinates will be minimized,
-not the orientation of the dipoles.</dd>
-<dt><em>Too many common neighbors in CNA %d times</em></dt>
-<dd>More than the maximum # of neighbors was found multiple times.  This
-was unexpected.</dd>
-<dt><em>Too many inner timesteps in fix ttm</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Too many neighbors in CNA for %d atoms</em></dt>
-<dd>More than the maximum # of neighbors was found multiple times.  This
-was unexpected.</dd>
-<dt><em>Triclinic box skew is large</em></dt>
-<dd>The displacement in a skewed direction is normally required to be less
+could be inaccurate. 
+
+<DT><I>The fix ave/spatial command has been replaced by the more flexible fix ave/chunk and compute chunk/atom commands -- fix ave/spatial will be removed in the summer of 2015</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>The minimizer does not re-orient dipoles when using fix efield</I> 
+
+<DD>This means that only the atom coordinates will be minimized,
+not the orientation of the dipoles. 
+
+<DT><I>Too many common neighbors in CNA %d times</I> 
+
+<DD>More than the maximum # of neighbors was found multiple times.  This
+was unexpected. 
+
+<DT><I>Too many inner timesteps in fix ttm</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Too many neighbors in CNA for %d atoms</I> 
+
+<DD>More than the maximum # of neighbors was found multiple times.  This
+was unexpected. 
+
+<DT><I>Triclinic box skew is large</I> 
+
+<DD>The displacement in a skewed direction is normally required to be less
 than half the box length in that dimension.  E.g. the xy tilt must be
 between -half and +half of the x box length.  You have relaxed the
 constraint using the box tilt command, but the warning means that a
-LAMMPS simulation may be inefficient as a result.</dd>
-<dt><em>Use special bonds = 0,1,1 with bond style fene</em></dt>
-<dd>Most FENE models need this setting for the special_bonds command.</dd>
-<dt><em>Use special bonds = 0,1,1 with bond style fene/expand</em></dt>
-<dd>Most FENE models need this setting for the special_bonds command.</dd>
-<dt><em>Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions</em></dt>
-<dd>This is likely not what you want to do.  The exclusion settings will
+LAMMPS simulation may be inefficient as a result. 
+
+<DT><I>Use special bonds = 0,1,1 with bond style fene</I> 
+
+<DD>Most FENE models need this setting for the special_bonds command. 
+
+<DT><I>Use special bonds = 0,1,1 with bond style fene/expand</I> 
+
+<DD>Most FENE models need this setting for the special_bonds command. 
+
+<DT><I>Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions</I> 
+
+<DD>This is likely not what you want to do.  The exclusion settings will
 eliminate neighbors in the neighbor list, which the manybody potential
-needs to calculated its terms correctly.</dd>
-<dt><em>Using compute temp/deform with inconsistent fix deform remap option</em></dt>
-<dd>Fix nvt/sllod assumes deforming atoms have a velocity profile provided
-by &#8220;remap v&#8221; or &#8220;remap none&#8221; as a fix deform option.</dd>
-<dt><em>Using compute temp/deform with no fix deform defined</em></dt>
-<dd>This is probably an error, since it makes little sense to use
-compute temp/deform in this case.</dd>
-<dt><em>Using fix srd with box deformation but no SRD thermostat</em></dt>
-<dd>The deformation will heat the SRD particles so this can
-be dangerous.</dd>
-<dt><em>Using kspace solver on system with no charge</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Using largest cut-off for lj/long/dipole/long long long</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Using largest cutoff for buck/long/coul/long</em></dt>
-<dd>Self-exlanatory.</dd>
-<dt><em>Using largest cutoff for lj/long/coul/long</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Using largest cutoff for pair_style lj/long/tip4p/long</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Using package gpu without any pair style defined</em></dt>
-<dd>Self-explanatory.</dd>
-<dt><em>Using pair tail corrections with nonperiodic system</em></dt>
-<dd>This is probably a bogus thing to do, since tail corrections are
+needs to calculated its terms correctly. 
+
+<DT><I>Using compute temp/deform with inconsistent fix deform remap option</I> 
+
+<DD>Fix nvt/sllod assumes deforming atoms have a velocity profile provided
+by "remap v" or "remap none" as a fix deform option. 
+
+<DT><I>Using compute temp/deform with no fix deform defined</I> 
+
+<DD>This is probably an error, since it makes little sense to use
+compute temp/deform in this case. 
+
+<DT><I>Using fix srd with box deformation but no SRD thermostat</I> 
+
+<DD>The deformation will heat the SRD particles so this can
+be dangerous. 
+
+<DT><I>Using kspace solver on system with no charge</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Using largest cut-off for lj/long/dipole/long long long</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Using largest cutoff for buck/long/coul/long</I> 
+
+<DD>Self-exlanatory. 
+
+<DT><I>Using largest cutoff for lj/long/coul/long</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Using largest cutoff for pair_style lj/long/tip4p/long</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Using package gpu without any pair style defined</I> 
+
+<DD>Self-explanatory. 
+
+<DT><I>Using pair tail corrections with nonperiodic system</I> 
+
+<DD>This is probably a bogus thing to do, since tail corrections are
 computed by integrating the density of a periodic system out to
-infinity.</dd>
-</dl>
-</div>
-</div>
+infinity. 
 
 
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-            
-  <div class="section" id="example-problems">
-<h1>7. Example problems<a class="headerlink" href="#example-problems" title="Permalink to this headline">¶</a></h1>
-<p>The LAMMPS distribution includes an examples sub-directory with
+
+
+<HR>
+
+<H3>7. Example problems 
+</H3>
+<P>The LAMMPS distribution includes an examples sub-directory with
 several sample problems.  Each problem is in a sub-directory of its
 own.  Most are 2d models so that they run quickly, requiring at most a
 couple of minutes to run on a desktop machine.  Each problem has an
@@ -146,252 +20,107 @@ input script (in.*) and produces a log file (log.*) and dump file
 coordinates as additional input.  A few sample log file outputs on
 different machines and different numbers of processors are included in
 the directories to compare your answers to.  E.g. a log file like
-log.crack.foo.P means it ran on P processors of machine &#8220;foo&#8221;.</p>
-<p>For examples that use input data files, many of them were produced by
-<a class="reference external" href="http://pizza.sandia.gov">Pizza.py</a> or setup tools described in the
-<a class="reference internal" href="Section_tools.html"><em>Additional Tools</em></a> section of the LAMMPS
-documentation and provided with the LAMMPS distribution.</p>
-<p>If you uncomment the <a class="reference internal" href="dump.html"><em>dump</em></a> command in the input script, a
+log.crack.foo.P means it ran on P processors of machine "foo".
+</P>
+<P>For examples that use input data files, many of them were produced by
+<A HREF = "http://pizza.sandia.gov">Pizza.py</A> or setup tools described in the
+<A HREF = "Section_tools.html">Additional Tools</A> section of the LAMMPS
+documentation and provided with the LAMMPS distribution.
+</P>
+<P>If you uncomment the <A HREF = "dump.html">dump</A> command in the input script, a
 text dump file will be produced, which can be animated by various
-<a class="reference external" href="http://lammps.sandia.gov/viz.html">visualization programs</a>.  It can
-also be animated using the xmovie tool described in the <a class="reference internal" href="Section_tools.html"><em>Additional Tools</em></a> section of the LAMMPS documentation.</p>
-<p>If you uncomment the <a class="reference internal" href="dump.html"><em>dump image</em></a> command in the input
+<A HREF = "http://lammps.sandia.gov/viz.html">visualization programs</A>.  It can
+also be animated using the xmovie tool described in the <A HREF = "Section_tools.html">Additional
+Tools</A> section of the LAMMPS documentation.
+</P>
+<P>If you uncomment the <A HREF = "dump.html">dump image</A> command in the input
 script, and assuming you have built LAMMPS with a JPG library, JPG
 snapshot images will be produced when the simulation runs.  They can
 be quickly post-processed into a movie using commands described on the
-<a class="reference internal" href="dump_image.html"><em>dump image</em></a> doc page.</p>
-<p>Animations of many of these examples can be viewed on the Movies
-section of the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a>.</p>
-<p>These are the sample problems in the examples sub-directories:</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="15%" />
-<col width="85%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>balance</td>
-<td>dynamic load balancing, 2d system</td>
-</tr>
-<tr class="row-even"><td>body</td>
-<td>body particles, 2d system</td>
-</tr>
-<tr class="row-odd"><td>colloid</td>
-<td>big colloid particles in a small particle solvent, 2d system</td>
-</tr>
-<tr class="row-even"><td>comb</td>
-<td>models using the COMB potential</td>
-</tr>
-<tr class="row-odd"><td>crack</td>
-<td>crack propagation in a 2d solid</td>
-</tr>
-<tr class="row-even"><td>cuda</td>
-<td>use of the USER-CUDA package for GPU acceleration</td>
-</tr>
-<tr class="row-odd"><td>dipole</td>
-<td>point dipolar particles, 2d system</td>
-</tr>
-<tr class="row-even"><td>dreiding</td>
-<td>methanol via Dreiding FF</td>
-</tr>
-<tr class="row-odd"><td>eim</td>
-<td>NaCl using the EIM potential</td>
-</tr>
-<tr class="row-even"><td>ellipse</td>
-<td>ellipsoidal particles in spherical solvent, 2d system</td>
-</tr>
-<tr class="row-odd"><td>flow</td>
-<td>Couette and Poiseuille flow in a 2d channel</td>
-</tr>
-<tr class="row-even"><td>friction</td>
-<td>frictional contact of spherical asperities between 2d surfaces</td>
-</tr>
-<tr class="row-odd"><td>gpu</td>
-<td>use of the GPU package for GPU acceleration</td>
-</tr>
-<tr class="row-even"><td>hugoniostat</td>
-<td>Hugoniostat shock dynamics</td>
-</tr>
-<tr class="row-odd"><td>indent</td>
-<td>spherical indenter into a 2d solid</td>
-</tr>
-<tr class="row-even"><td>intel</td>
-<td>use of the USER-INTEL package for CPU or Intel(R) Xeon Phi(TM) coprocessor</td>
-</tr>
-<tr class="row-odd"><td>kim</td>
-<td>use of potentials in Knowledge Base for Interatomic Models (KIM)</td>
-</tr>
-<tr class="row-even"><td>line</td>
-<td>line segment particles in 2d rigid bodies</td>
-</tr>
-<tr class="row-odd"><td>meam</td>
-<td>MEAM test for SiC and shear (same as shear examples)</td>
-</tr>
-<tr class="row-even"><td>melt</td>
-<td>rapid melt of 3d LJ system</td>
-</tr>
-<tr class="row-odd"><td>micelle</td>
-<td>self-assembly of small lipid-like molecules into 2d bilayers</td>
-</tr>
-<tr class="row-even"><td>min</td>
-<td>energy minimization of 2d LJ melt</td>
-</tr>
-<tr class="row-odd"><td>msst</td>
-<td>MSST shock dynamics</td>
-</tr>
-<tr class="row-even"><td>nb3b</td>
-<td>use of nonbonded 3-body harmonic pair style</td>
-</tr>
-<tr class="row-odd"><td>neb</td>
-<td>nudged elastic band (NEB) calculation for barrier finding</td>
-</tr>
-<tr class="row-even"><td>nemd</td>
-<td>non-equilibrium MD of 2d sheared system</td>
-</tr>
-<tr class="row-odd"><td>obstacle</td>
-<td>flow around two voids in a 2d channel</td>
-</tr>
-<tr class="row-even"><td>peptide</td>
-<td>dynamics of a small solvated peptide chain (5-mer)</td>
-</tr>
-<tr class="row-odd"><td>peri</td>
-<td>Peridynamic model of cylinder impacted by indenter</td>
-</tr>
-<tr class="row-even"><td>pour</td>
-<td>pouring of granular particles into a 3d box, then chute flow</td>
-</tr>
-<tr class="row-odd"><td>prd</td>
-<td>parallel replica dynamics of vacancy diffusion in bulk Si</td>
-</tr>
-<tr class="row-even"><td>qeq</td>
-<td>use of the QEQ pacakge for charge equilibration</td>
-</tr>
-<tr class="row-odd"><td>reax</td>
-<td>RDX and TATB models using the ReaxFF</td>
-</tr>
-<tr class="row-even"><td>rigid</td>
-<td>rigid bodies modeled as independent or coupled</td>
-</tr>
-<tr class="row-odd"><td>shear</td>
-<td>sideways shear applied to 2d solid, with and without a void</td>
-</tr>
-<tr class="row-even"><td>snap</td>
-<td>NVE dynamics for BCC tantalum crystal using SNAP potential</td>
-</tr>
-<tr class="row-odd"><td>srd</td>
-<td>stochastic rotation dynamics (SRD) particles as solvent</td>
-</tr>
-<tr class="row-even"><td>tad</td>
-<td>temperature-accelerated dynamics of vacancy diffusion in bulk Si</td>
-</tr>
-<tr class="row-odd"><td>tri</td>
-<td>triangular particles in rigid bodies</td>
-</tr>
-</tbody>
-</table>
-<p>Here is how you might run and visualize one of the sample problems:</p>
-<div class="highlight-python"><div class="highlight"><pre>cd indent
+<A HREF = "dump_image.html">dump image</A> doc page.
+</P>
+<P>Animations of many of these examples can be viewed on the Movies
+section of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>.
+</P>
+<P>These are the sample problems in the examples sub-directories:
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >balance</TD><TD >  dynamic load balancing, 2d system</TD></TR>
+<TR><TD >body</TD><TD >     body particles, 2d system</TD></TR>
+<TR><TD >colloid</TD><TD >  big colloid particles in a small particle solvent, 2d system</TD></TR>
+<TR><TD >comb</TD><TD >	  models using the COMB potential</TD></TR>
+<TR><TD >crack</TD><TD >	  crack propagation in a 2d solid</TD></TR>
+<TR><TD >cuda</TD><TD >     use of the USER-CUDA package for GPU acceleration</TD></TR>
+<TR><TD >dipole</TD><TD >   point dipolar particles, 2d system</TD></TR>
+<TR><TD >dreiding</TD><TD > methanol via Dreiding FF</TD></TR>
+<TR><TD >eim</TD><TD >      NaCl using the EIM potential</TD></TR>
+<TR><TD >ellipse</TD><TD >  ellipsoidal particles in spherical solvent, 2d system</TD></TR>
+<TR><TD >flow</TD><TD >	  Couette and Poiseuille flow in a 2d channel</TD></TR>
+<TR><TD >friction</TD><TD > frictional contact of spherical asperities between 2d surfaces</TD></TR>
+<TR><TD >gpu</TD><TD >      use of the GPU package for GPU acceleration</TD></TR>
+<TR><TD >hugoniostat</TD><TD > Hugoniostat shock dynamics</TD></TR>
+<TR><TD >indent</TD><TD >	  spherical indenter into a 2d solid</TD></TR>
+<TR><TD >intel</TD><TD >    use of the USER-INTEL package for CPU or Intel(R) Xeon Phi(TM) coprocessor</TD></TR>
+<TR><TD >kim</TD><TD >      use of potentials in Knowledge Base for Interatomic Models (KIM)</TD></TR>
+<TR><TD >line</TD><TD >     line segment particles in 2d rigid bodies</TD></TR>
+<TR><TD >meam</TD><TD >	  MEAM test for SiC and shear (same as shear examples)</TD></TR>
+<TR><TD >melt</TD><TD >	  rapid melt of 3d LJ system</TD></TR>
+<TR><TD >micelle</TD><TD >  self-assembly of small lipid-like molecules into 2d bilayers</TD></TR>
+<TR><TD >min</TD><TD >	  energy minimization of 2d LJ melt</TD></TR>
+<TR><TD >msst</TD><TD >	  MSST shock dynamics</TD></TR>
+<TR><TD >nb3b</TD><TD >     use of nonbonded 3-body harmonic pair style</TD></TR>
+<TR><TD >neb</TD><TD >	  nudged elastic band (NEB) calculation for barrier finding</TD></TR>
+<TR><TD >nemd</TD><TD >	  non-equilibrium MD of 2d sheared system</TD></TR>
+<TR><TD >obstacle</TD><TD > flow around two voids in a 2d channel</TD></TR>
+<TR><TD >peptide</TD><TD >  dynamics of a small solvated peptide chain (5-mer)</TD></TR>
+<TR><TD >peri</TD><TD >	  Peridynamic model of cylinder impacted by indenter</TD></TR>
+<TR><TD >pour</TD><TD >     pouring of granular particles into a 3d box, then chute flow</TD></TR>
+<TR><TD >prd</TD><TD >      parallel replica dynamics of vacancy diffusion in bulk Si</TD></TR>
+<TR><TD >qeq</TD><TD >      use of the QEQ pacakge for charge equilibration</TD></TR>
+<TR><TD >reax</TD><TD >     RDX and TATB models using the ReaxFF</TD></TR>
+<TR><TD >rigid</TD><TD >    rigid bodies modeled as independent or coupled</TD></TR>
+<TR><TD >shear</TD><TD >    sideways shear applied to 2d solid, with and without a void</TD></TR>
+<TR><TD >snap</TD><TD >     NVE dynamics for BCC tantalum crystal using SNAP potential</TD></TR>
+<TR><TD >srd</TD><TD >      stochastic rotation dynamics (SRD) particles as solvent</TD></TR>
+<TR><TD >tad</TD><TD >      temperature-accelerated dynamics of vacancy diffusion in bulk Si</TD></TR>
+<TR><TD >tri</TD><TD >      triangular particles in rigid bodies 
+</TD></TR></TABLE></DIV>
+
+<P>Here is how you might run and visualize one of the sample problems:
+</P>
+<PRE>cd indent
 cp ../../src/lmp_linux .           # copy LAMMPS executable to this dir
-lmp_linux &lt; in.indent              # run the problem
-</pre></div>
-</div>
-<p>Running the simulation produces the files <em>dump.indent</em> and
-<em>log.lammps</em>.  You can visualize the dump file as follows:</p>
-<div class="highlight-python"><div class="highlight"><pre>../../tools/xmovie/xmovie -scale dump.indent
-</pre></div>
-</div>
-<p>If you uncomment the <a class="reference internal" href="dump_image.html"><em>dump image</em></a> line(s) in the input
+lmp_linux < in.indent              # run the problem 
+</PRE>
+<P>Running the simulation produces the files <I>dump.indent</I> and
+<I>log.lammps</I>.  You can visualize the dump file as follows:
+</P>
+<PRE>../../tools/xmovie/xmovie -scale dump.indent 
+</PRE>
+<P>If you uncomment the <A HREF = "dump_image.html">dump image</A> line(s) in the input
 script a series of JPG images will be produced by the run.  These can
 be viewed individually or turned into a movie or animated by tools
 like ImageMagick or QuickTime or various Windows-based tools.  See the
-<a class="reference internal" href="dump_image.html"><em>dump image</em></a> doc page for more details.  E.g. this
+<A HREF = "dump_image.html">dump image</A> doc page for more details.  E.g. this
 Imagemagick command would create a GIF file suitable for viewing in a
-browser.</p>
-<div class="highlight-python"><div class="highlight"><pre>% convert -loop 1 *.jpg foo.gif
-</pre></div>
-</div>
-<hr class="docutils" />
-<p>There is also a COUPLE directory with examples of how to use LAMMPS as
+browser.
+</P>
+<PRE>% convert -loop 1 *.jpg foo.gif 
+</PRE>
+<HR>
+
+<P>There is also a COUPLE directory with examples of how to use LAMMPS as
 a library, either by itself or in tandem with another code or library.
-See the COUPLE/README file to get started.</p>
-<p>There is also an ELASTIC directory with an example script for
+See the COUPLE/README file to get started.
+</P>
+<P>There is also an ELASTIC directory with an example script for
 computing elastic constants, using a zero temperature Si example.  See
-the in.elastic file for more info.</p>
-<p>There is also a USER directory which contains subdirectories of
+the in.elastic file for more info.
+</P>
+<P>There is also a USER directory which contains subdirectories of
 user-provided examples for user packages.  See the README files in
 those directories for more info.  See the
-<a class="reference internal" href="Section_start.html"><em>Section_start.html</em></a> file for more info about user
-packages.</p>
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-  <div class="section" id="future-and-history">
-<h1>13. Future and history<a class="headerlink" href="#future-and-history" title="Permalink to this headline">¶</a></h1>
-<p>This section lists features we plan to add to LAMMPS, features of
+
+
+<HR>
+
+<H3>13. Future and history 
+</H3>
+<P>This section lists features we plan to add to LAMMPS, features of
 previous versions of LAMMPS, and features of other parallel molecular
-dynamics codes our group has distributed.</p>
-<div class="line-block">
-<div class="line">13.1 <a class="reference internal" href="#hist-1"><span>Coming attractions</span></a></div>
-<div class="line">13.2 <a class="reference internal" href="#hist-2"><span>Past versions</span></a></div>
-<div class="line"><br /></div>
-</div>
-<div class="section" id="coming-attractions">
-<span id="hist-1"></span><h2>13.1. Coming attractions<a class="headerlink" href="#coming-attractions" title="Permalink to this headline">¶</a></h2>
-<p>The <a class="reference external" href="http://lammps.sandia.gov/future.html">Wish list link</a> on the
+dynamics codes our group has distributed.
+</P>
+13.1 <A HREF = "#hist_1">Coming attractions</A><BR>
+13.2 <A HREF = "#hist_2">Past versions</A> <BR>
+
+<HR>
+
+<HR>
+
+<H4><A NAME = "hist_1"></A>13.1 Coming attractions 
+</H4>
+<P>The <A HREF = "http://lammps.sandia.gov/future.html">Wish list link</A> on the
 LAMMPS WWW page gives a list of features we are hoping to add to
 LAMMPS in the future, including contact names of individuals you can
 email if you are interested in contributing to the developement or
-would be a future user of that feature.</p>
-<p>You can also send <a class="reference external" href="http://lammps.sandia.gov/authors.html">email to the developers</a> if you want to add
-your wish to the list.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="past-versions">
-<span id="hist-2"></span><h2>13.2. Past versions<a class="headerlink" href="#past-versions" title="Permalink to this headline">¶</a></h2>
-<p>LAMMPS development began in the mid 1990s under a cooperative research
-&amp; development agreement (CRADA) between two DOE labs (Sandia and LLNL)
+would be a future user of that feature.
+</P>
+<P>You can also send <A HREF = "http://lammps.sandia.gov/authors.html">email to the
+developers</A> if you want to add
+your wish to the list.
+</P>
+<HR>
+
+<H4><A NAME = "hist_2"></A>13.2 Past versions 
+</H4>
+<P>LAMMPS development began in the mid 1990s under a cooperative research
+& development agreement (CRADA) between two DOE labs (Sandia and LLNL)
 and 3 companies (Cray, Bristol Myers Squibb, and Dupont). The goal was
 to develop a large-scale parallel classical MD code; the coding effort
-was led by Steve Plimpton at Sandia.</p>
-<p>After the CRADA ended, a final F77 version, LAMMPS 99, was
+was led by Steve Plimpton at Sandia.
+</P>
+<P>After the CRADA ended, a final F77 version, LAMMPS 99, was
 released. As development of LAMMPS continued at Sandia, its memory
 management was converted to F90; a final F90 version was released as
-LAMMPS 2001.</p>
-<p>The current LAMMPS is a rewrite in C++ and was first publicly released
+LAMMPS 2001.
+</P>
+<P>The current LAMMPS is a rewrite in C++ and was first publicly released
 as an open source code in 2004. It includes many new features beyond
 those in LAMMPS 99 or 2001. It also includes features from older
 parallel MD codes written at Sandia, namely ParaDyn, Warp, and
-GranFlow (see below).</p>
-<p>In late 2006 we began merging new capabilities into LAMMPS that were
+GranFlow (see below).
+</P>
+<P>In late 2006 we began merging new capabilities into LAMMPS that were
 developed by Aidan Thompson at Sandia for his MD code GRASP, which has
 a parallel framework similar to LAMMPS. Most notably, these have
 included many-body potentials - Stillinger-Weber, Tersoff, ReaxFF -
-and the associated charge-equilibration routines needed for ReaxFF.</p>
-<p>The <a class="reference external" href="http://lammps.sandia.gov/history.html">History link</a> on the
+and the associated charge-equilibration routines needed for ReaxFF.
+</P>
+<P>The <A HREF = "http://lammps.sandia.gov/history.html">History link</A> on the 
 LAMMPS WWW page gives a timeline of features added to the
-C++ open-source version of LAMMPS over the last several years.</p>
-<p>These older codes are available for download from the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW site</a>, except for Warp &amp; GranFlow which were primarily used
-internally.  A brief listing of their features is given here.</p>
-<p>LAMMPS 2001</p>
-<ul class="simple">
-<li>F90 + MPI</li>
-<li>dynamic memory</li>
-<li>spatial-decomposition parallelism</li>
-<li>NVE, NVT, NPT, NPH, rRESPA integrators</li>
-<li>LJ and Coulombic pairwise force fields</li>
-<li>all-atom, united-atom, bead-spring polymer force fields</li>
-<li>CHARMM-compatible force fields</li>
-<li>class 2 force fields</li>
-<li>3d/2d Ewald &amp; PPPM</li>
-<li>various force and temperature constraints</li>
-<li>SHAKE</li>
-<li>Hessian-free truncated-Newton minimizer</li>
-<li>user-defined diagnostics</li>
-</ul>
-<p>LAMMPS 99</p>
-<ul class="simple">
-<li>F77 + MPI</li>
-<li>static memory allocation</li>
-<li>spatial-decomposition parallelism</li>
-<li>most of the LAMMPS 2001 features with a few exceptions</li>
-<li>no 2d Ewald &amp; PPPM</li>
-<li>molecular force fields are missing a few CHARMM terms</li>
-<li>no SHAKE</li>
-</ul>
-<p>Warp</p>
-<ul class="simple">
-<li>F90 + MPI</li>
-<li>spatial-decomposition parallelism</li>
-<li>embedded atom method (EAM) metal potentials + LJ</li>
-<li>lattice and grain-boundary atom creation</li>
-<li>NVE, NVT integrators</li>
-<li>boundary conditions for applying shear stresses</li>
-<li>temperature controls for actively sheared systems</li>
-<li>per-atom energy and centro-symmetry computation and output</li>
-</ul>
-<p>ParaDyn</p>
-<ul class="simple">
-<li>F77 + MPI</li>
-<li>atom- and force-decomposition parallelism</li>
-<li>embedded atom method (EAM) metal potentials</li>
-<li>lattice atom creation</li>
-<li>NVE, NVT, NPT integrators</li>
-<li>all serial DYNAMO features for controls and constraints</li>
-</ul>
-<p>GranFlow</p>
-<ul class="simple">
-<li>F90 + MPI</li>
-<li>spatial-decomposition parallelism</li>
-<li>frictional granular potentials</li>
-<li>NVE integrator</li>
-<li>boundary conditions for granular flow and packing and walls</li>
-<li>particle insertion</li>
-</ul>
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+C++ open-source version of LAMMPS over the last several years.
+</P>
+<P>These older codes are available for download from the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW
+site</A>, except for Warp & GranFlow which were primarily used
+internally.  A brief listing of their features is given here.
+</P>
+<P>LAMMPS 2001
+</P>
+<UL><LI>    F90 + MPI
+<LI>    dynamic memory
+<LI>    spatial-decomposition parallelism
+<LI>    NVE, NVT, NPT, NPH, rRESPA integrators
+<LI>    LJ and Coulombic pairwise force fields
+<LI>    all-atom, united-atom, bead-spring polymer force fields
+<LI>    CHARMM-compatible force fields
+<LI>    class 2 force fields
+<LI>    3d/2d Ewald & PPPM
+<LI>    various force and temperature constraints
+<LI>    SHAKE
+<LI>    Hessian-free truncated-Newton minimizer
+<LI>    user-defined diagnostics 
+</UL>
+<P>LAMMPS 99
+</P>
+<UL><LI>    F77 + MPI
+<LI>    static memory allocation
+<LI>    spatial-decomposition parallelism
+<LI>    most of the LAMMPS 2001 features with a few exceptions
+<LI>    no 2d Ewald & PPPM
+<LI>    molecular force fields are missing a few CHARMM terms
+<LI>    no SHAKE 
+</UL>
+<P>Warp
+</P>
+<UL><LI>    F90 + MPI
+<LI>    spatial-decomposition parallelism
+<LI>    embedded atom method (EAM) metal potentials + LJ
+<LI>    lattice and grain-boundary atom creation
+<LI>    NVE, NVT integrators
+<LI>    boundary conditions for applying shear stresses
+<LI>    temperature controls for actively sheared systems
+<LI>    per-atom energy and centro-symmetry computation and output 
+</UL>
+<P>ParaDyn
+</P>
+<UL><LI>    F77 + MPI
+<LI>    atom- and force-decomposition parallelism
+<LI>    embedded atom method (EAM) metal potentials
+<LI>    lattice atom creation
+<LI>    NVE, NVT, NPT integrators
+<LI>    all serial DYNAMO features for controls and constraints 
+</UL>
+<P>GranFlow
+</P>
+<UL><LI>    F90 + MPI
+<LI>    spatial-decomposition parallelism
+<LI>    frictional granular potentials
+<LI>    NVE integrator
+<LI>    boundary conditions for granular flow and packing and walls
+<LI>    particle insertion 
+</UL>
+</HTML>
diff --git a/doc/Section_howto.html b/doc/Section_howto.html
index 7db818b7c1..86ba137918 100644
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+<HTML>
+<CENTER><A HREF = "Section_accelerate.html">Previous Section</A> - <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> - <A HREF = "Section_example.html">Next Section</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1 current"><a class="current reference internal" href="">6. How-to discussions</a><ul>
-<li class="toctree-l2"><a class="reference internal" href="#restarting-a-simulation">6.1. Restarting a simulation</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#d-simulations">6.2. 2d simulations</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#charmm-amber-and-dreiding-force-fields">6.3. CHARMM, AMBER, and DREIDING force fields</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#running-multiple-simulations-from-one-input-script">6.4. Running multiple simulations from one input script</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#multi-replica-simulations">6.5. Multi-replica simulations</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#granular-models">6.6. Granular models</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#tip3p-water-model">6.7. TIP3P water model</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#tip4p-water-model">6.8. TIP4P water model</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#spc-water-model">6.9. SPC water model</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#coupling-lammps-to-other-codes">6.10. Coupling LAMMPS to other codes</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#visualizing-lammps-snapshots">6.11. Visualizing LAMMPS snapshots</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#triclinic-non-orthogonal-simulation-boxes">6.12. Triclinic (non-orthogonal) simulation boxes</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#nemd-simulations">6.13. NEMD simulations</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#finite-size-spherical-and-aspherical-particles">6.14. Finite-size spherical and aspherical particles</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="#atom-styles">6.14.1. Atom styles</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#pair-potentials">6.14.2. Pair potentials</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#time-integration">6.14.3. Time integration</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#computes-thermodynamics-and-dump-output">6.14.4. Computes, thermodynamics, and dump output</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#rigid-bodies-composed-of-finite-size-particles">6.14.5. Rigid bodies composed of finite-size particles</a></li>
-</ul>
-</li>
-<li class="toctree-l2"><a class="reference internal" href="#output-from-lammps-thermo-dumps-computes-fixes-variables">6.15. Output from LAMMPS (thermo, dumps, computes, fixes, variables)</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="#global-per-atom-local-data">6.15.1. Global/per-atom/local data</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#scalar-vector-array-data">6.15.2. Scalar/vector/array data</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#thermodynamic-output">6.15.3. Thermodynamic output</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#dump-file-output">6.15.4. Dump file output</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#fixes-that-write-output-files">6.15.5. Fixes that write output files</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#computes-that-process-output-quantities">6.15.6. Computes that process output quantities</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#fixes-that-process-output-quantities">6.15.7. Fixes that process output quantities</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#computes-that-generate-values-to-output">6.15.8. Computes that generate values to output</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#fixes-that-generate-values-to-output">6.15.9. Fixes that generate values to output</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#variables-that-generate-values-to-output">6.15.10. Variables that generate values to output</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#summary-table-of-output-options-and-data-flow-between-commands">6.15.11. Summary table of output options and data flow between commands</a></li>
-</ul>
-</li>
-<li class="toctree-l2"><a class="reference internal" href="#thermostatting-barostatting-and-computing-temperature">6.16. Thermostatting, barostatting, and computing temperature</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#walls">6.17. Walls</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#elastic-constants">6.18. Elastic constants</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#library-interface-to-lammps">6.19. Library interface to LAMMPS</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#calculating-thermal-conductivity">6.20. Calculating thermal conductivity</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#calculating-viscosity">6.21. Calculating viscosity</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#calculating-a-diffusion-coefficient">6.22. Calculating a diffusion coefficient</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#using-chunks-to-calculate-system-properties">6.23. Using chunks to calculate system properties</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="#compute-chunk-atom-command">6.23.1. Compute chunk/atom command:</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#fix-ave-chunk-command">6.23.2. Fix ave/chunk command:</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#compute-chunk-commands">6.23.3. Compute */chunk commands:</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#example-calculations-with-chunks">6.23.4. Example calculations with chunks</a></li>
-</ul>
-</li>
-<li class="toctree-l2"><a class="reference internal" href="#setting-parameters-for-the-kspace-style-pppm-disp-command">6.24. Setting parameters for the <code class="docutils literal"><span class="pre">kspace_style</span> <span class="pre">pppm/disp</span></code> command</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#polarizable-models">6.25. Polarizable models</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#adiabatic-core-shell-model">6.26. Adiabatic core/shell model</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#drude-induced-dipoles">6.27. Drude induced dipoles</a></li>
-</ul>
-</li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-  <div class="section" id="how-to-discussions">
-<h1>6. How-to discussions<a class="headerlink" href="#how-to-discussions" title="Permalink to this headline">¶</a></h1>
-<p>This section describes how to perform common tasks using LAMMPS.</p>
-<div class="line-block">
-<div class="line">6.1 <a class="reference internal" href="#howto-1"><span>Restarting a simulation</span></a></div>
-<div class="line">6.2 <a class="reference internal" href="#howto-2"><span>2d simulations</span></a></div>
-<div class="line">6.3 <a class="reference internal" href="#howto-3"><span>CHARMM, AMBER, and DREIDING force fields</span></a></div>
-<div class="line">6.4 <a class="reference internal" href="#howto-4"><span>Running multiple simulations from one input script</span></a></div>
-<div class="line">6.5 <a class="reference internal" href="#howto-5"><span>Multi-replica simulations</span></a></div>
-<div class="line">6.6 <a class="reference internal" href="#howto-6"><span>Granular models</span></a></div>
-<div class="line">6.7 <a class="reference internal" href="#howto-7"><span>TIP3P water model</span></a></div>
-<div class="line">6.8 <a class="reference internal" href="#howto-8"><span>TIP4P water model</span></a></div>
-<div class="line">6.9 <a class="reference internal" href="#howto-9"><span>SPC water model</span></a></div>
-<div class="line">6.10 <a class="reference internal" href="#howto-10"><span>Coupling LAMMPS to other codes</span></a></div>
-<div class="line">6.11 <a class="reference internal" href="#howto-11"><span>Visualizing LAMMPS snapshots</span></a></div>
-<div class="line">6.12 <a class="reference internal" href="#howto-12"><span>Triclinic (non-orthogonal) simulation boxes</span></a></div>
-<div class="line">6.13 <a class="reference internal" href="#howto-13"><span>NEMD simulations</span></a></div>
-<div class="line">6.14 <a class="reference internal" href="#howto-14"><span>Finite-size spherical and aspherical particles</span></a></div>
-<div class="line">6.15 <a class="reference internal" href="#howto-15"><span>Output from LAMMPS (thermo, dumps, computes, fixes, variables)</span></a></div>
-<div class="line">6.16 <a class="reference internal" href="#howto-16"><span>Thermostatting, barostatting and computing temperature</span></a></div>
-<div class="line">6.17 <a class="reference internal" href="#howto-17"><span>Walls</span></a></div>
-<div class="line">6.18 <a class="reference internal" href="#howto-18"><span>Elastic constants</span></a></div>
-<div class="line">6.19 <a class="reference internal" href="#howto-19"><span>Library interface to LAMMPS</span></a></div>
-<div class="line">6.20 <a class="reference internal" href="#howto-20"><span>Calculating thermal conductivity</span></a></div>
-<div class="line">6.21 <a class="reference internal" href="#howto-21"><span>Calculating viscosity</span></a></div>
-<div class="line">6.22 <a class="reference internal" href="#howto-22"><span>Calculating a diffusion coefficient</span></a></div>
-<div class="line">6.23 <a class="reference internal" href="#howto-23"><span>Using chunks to calculate system properties</span></a></div>
-<div class="line">6.24 <a class="reference internal" href="#howto-24"><span>Setting parameters for the kspace_style pppm/disp command</span></a></div>
-<div class="line">6.25 <a class="reference internal" href="#howto-25"><span>Polarizable models</span></a></div>
-<div class="line">6.26 <a class="reference internal" href="#howto-26"><span>Adiabatic core/shell model</span></a></div>
-<div class="line">6.27 <a class="reference internal" href="#howto-27"><span>Drude induced dipoles</span></a></div>
-<div class="line"><br /></div>
-</div>
-<p>The example input scripts included in the LAMMPS distribution and
-highlighted in <a class="reference internal" href="Section_example.html"><em>Section_example</em></a> also show how to
-setup and run various kinds of simulations.</p>
-<div class="section" id="restarting-a-simulation">
-<span id="howto-1"></span><h2>6.1. Restarting a simulation<a class="headerlink" href="#restarting-a-simulation" title="Permalink to this headline">¶</a></h2>
-<p>There are 3 ways to continue a long LAMMPS simulation.  Multiple
-<a class="reference internal" href="run.html"><em>run</em></a> commands can be used in the same input script.  Each
+
+
+<HR>
+
+<H3>6. How-to discussions 
+</H3>
+<P>This section describes how to perform common tasks using LAMMPS.
+</P>
+6.1 <A HREF = "#howto_1">Restarting a simulation</A><BR>
+6.2 <A HREF = "#howto_2">2d simulations</A><BR>
+6.3 <A HREF = "#howto_3">CHARMM, AMBER, and DREIDING force fields</A><BR>
+6.4 <A HREF = "#howto_4">Running multiple simulations from one input script</A><BR>
+6.5 <A HREF = "#howto_5">Multi-replica simulations</A><BR>
+6.6 <A HREF = "#howto_6">Granular models</A><BR>
+6.7 <A HREF = "#howto_7">TIP3P water model</A><BR>
+6.8 <A HREF = "#howto_8">TIP4P water model</A><BR>
+6.9 <A HREF = "#howto_9">SPC water model</A><BR>
+6.10 <A HREF = "#howto_10">Coupling LAMMPS to other codes</A><BR>
+6.11 <A HREF = "#howto_11">Visualizing LAMMPS snapshots</A><BR>
+6.12 <A HREF = "#howto_12">Triclinic (non-orthogonal) simulation boxes</A><BR>
+6.13 <A HREF = "#howto_13">NEMD simulations</A><BR>
+6.14 <A HREF = "#howto_14">Finite-size spherical and aspherical particles</A><BR>
+6.15 <A HREF = "#howto_15">Output from LAMMPS (thermo, dumps, computes, fixes, variables)</A><BR>
+6.16 <A HREF = "#howto_16">Thermostatting, barostatting and computing temperature</A><BR>
+6.17 <A HREF = "#howto_17">Walls</A><BR>
+6.18 <A HREF = "#howto_18">Elastic constants</A><BR>
+6.19 <A HREF = "#howto_19">Library interface to LAMMPS</A><BR>
+6.20 <A HREF = "#howto_20">Calculating thermal conductivity</A><BR>
+6.21 <A HREF = "#howto_21">Calculating viscosity</A><BR>
+6.22 <A HREF = "#howto_22">Calculating a diffusion coefficient</A><BR>
+6.23 <A HREF = "#howto_23">Using chunks to calculate system properties</A><BR>
+6.24 <A HREF = "#howto_24">Setting parameters for the kspace_style pppm/disp command</A><BR>
+6.25 <A HREF = "#howto_25">Polarizable models</A><BR>
+6.26 <A HREF = "#howto_26">Adiabatic core/shell model</A><BR>
+6.27 <A HREF = "#howto_27">Drude induced dipoles</A> <BR>
+
+<P>The example input scripts included in the LAMMPS distribution and
+highlighted in <A HREF = "Section_example.html">Section_example</A> also show how to
+setup and run various kinds of simulations.
+</P>
+<HR>
+
+<HR>
+
+<A NAME = "howto_1"></A><H4>6.1 Restarting a simulation 
+</H4>
+<P>There are 3 ways to continue a long LAMMPS simulation.  Multiple
+<A HREF = "run.html">run</A> commands can be used in the same input script.  Each
 run will continue from where the previous run left off.  Or binary
-restart files can be saved to disk using the <a class="reference internal" href="restart.html"><em>restart</em></a>
+restart files can be saved to disk using the <A HREF = "restart.html">restart</A>
 command.  At a later time, these binary files can be read via a
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command in a new script.  Or they can
-be converted to text data files using the <a class="reference internal" href="Section_start.html#start-7"><span>-r command-line switch</span></a> and read by a
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command in a new script.</p>
-<p>Here we give examples of 2 scripts that read either a binary restart
+<A HREF = "read_restart.html">read_restart</A> command in a new script.  Or they can
+be converted to text data files using the <A HREF = "Section_start.html#start_7">-r command-line
+switch</A> and read by a
+<A HREF = "read_data.html">read_data</A> command in a new script.
+</P>
+<P>Here we give examples of 2 scripts that read either a binary restart
 file or a converted data file and then issue a new run command to
 continue where the previous run left off.  They illustrate what
 settings must be made in the new script.  Details are discussed in the
-documentation for the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> and
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> commands.</p>
-<p>Look at the <em>in.chain</em> input script provided in the <em>bench</em> directory
+documentation for the <A HREF = "read_restart.html">read_restart</A> and
+<A HREF = "read_data.html">read_data</A> commands.
+</P>
+<P>Look at the <I>in.chain</I> input script provided in the <I>bench</I> directory
 of the LAMMPS distribution to see the original script that these 2
-scripts are based on.  If that script had the line</p>
-<div class="highlight-python"><div class="highlight"><pre>restart              50 tmp.restart
-</pre></div>
-</div>
-<p>added to it, it would produce 2 binary restart files (tmp.restart.50
-and tmp.restart.100) as it ran.</p>
-<p>This script could be used to read the 1st restart file and re-run the
-last 50 timesteps:</p>
-<div class="highlight-python"><div class="highlight"><pre>read_restart tmp.restart.50
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>neighbor     0.4 bin
-neigh_modify every 1 delay 1
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>fix          1 all nve
-fix          2 all langevin 1.0 1.0 10.0 904297
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>timestep     0.012
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>run          50
-</pre></div>
-</div>
-<p>Note that the following commands do not need to be repeated because
-their settings are included in the restart file: <em>units, atom_style,
-special_bonds, pair_style, bond_style</em>.  However these commands do
+scripts are based on.  If that script had the line
+</P>
+<PRE>restart	        50 tmp.restart 
+</PRE>
+<P>added to it, it would produce 2 binary restart files (tmp.restart.50
+and tmp.restart.100) as it ran.
+</P>
+<P>This script could be used to read the 1st restart file and re-run the
+last 50 timesteps:
+</P>
+<PRE>read_restart	tmp.restart.50 
+</PRE>
+<PRE>neighbor	0.4 bin
+neigh_modify	every 1 delay 1 
+</PRE>
+<PRE>fix		1 all nve
+fix		2 all langevin 1.0 1.0 10.0 904297 
+</PRE>
+<PRE>timestep	0.012 
+</PRE>
+<PRE>run		50 
+</PRE>
+<P>Note that the following commands do not need to be repeated because
+their settings are included in the restart file: <I>units, atom_style,
+special_bonds, pair_style, bond_style</I>.  However these commands do
 need to be used, since their settings are not in the restart file:
-<em>neighbor, fix, timestep</em>.</p>
-<p>If you actually use this script to perform a restarted run, you will
+<I>neighbor, fix, timestep</I>.
+</P>
+<P>If you actually use this script to perform a restarted run, you will
 notice that the thermodynamic data match at step 50 (if you also put a
-&#8220;thermo 50&#8221; command in the original script), but do not match at step
-100.  This is because the <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> command
-uses random numbers in a way that does not allow for perfect restarts.</p>
-<p>As an alternate approach, the restart file could be converted to a data
-file as follows:</p>
-<div class="highlight-python"><div class="highlight"><pre>lmp_g++ -r tmp.restart.50 tmp.restart.data
-</pre></div>
-</div>
-<p>Then, this script could be used to re-run the last 50 steps:</p>
-<div class="highlight-python"><div class="highlight"><pre>units                lj
-atom_style   bond
-pair_style   lj/cut 1.12
-pair_modify  shift yes
-bond_style   fene
-special_bonds   0.0 1.0 1.0
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>read_data    tmp.restart.data
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>neighbor     0.4 bin
-neigh_modify every 1 delay 1
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>fix          1 all nve
-fix          2 all langevin 1.0 1.0 10.0 904297
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>timestep     0.012
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>reset_timestep       50
-run          50
-</pre></div>
-</div>
-<p>Note that nearly all the settings specified in the original <em>in.chain</em>
-script must be repeated, except the <em>pair_coeff</em> and <em>bond_coeff</em>
+"thermo 50" command in the original script), but do not match at step
+100.  This is because the <A HREF = "fix_langevin.html">fix langevin</A> command
+uses random numbers in a way that does not allow for perfect restarts.
+</P>
+<P>As an alternate approach, the restart file could be converted to a data
+file as follows:
+</P>
+<PRE>lmp_g++ -r tmp.restart.50 tmp.restart.data 
+</PRE>
+<P>Then, this script could be used to re-run the last 50 steps:
+</P>
+<PRE>units		lj
+atom_style	bond
+pair_style	lj/cut 1.12
+pair_modify	shift yes
+bond_style	fene
+special_bonds   0.0 1.0 1.0 
+</PRE>
+<PRE>read_data	tmp.restart.data 
+</PRE>
+<PRE>neighbor	0.4 bin
+neigh_modify	every 1 delay 1 
+</PRE>
+<PRE>fix		1 all nve
+fix		2 all langevin 1.0 1.0 10.0 904297 
+</PRE>
+<PRE>timestep	0.012 
+</PRE>
+<PRE>reset_timestep	50
+run		50 
+</PRE>
+<P>Note that nearly all the settings specified in the original <I>in.chain</I>
+script must be repeated, except the <I>pair_coeff</I> and <I>bond_coeff</I>
 commands since the new data file lists the force field coefficients.
-Also, the <a class="reference internal" href="reset_timestep.html"><em>reset_timestep</em></a> command is used to tell
+Also, the <A HREF = "reset_timestep.html">reset_timestep</A> command is used to tell
 LAMMPS the current timestep.  This value is stored in restart files,
-but not in data files.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="d-simulations">
-<span id="howto-2"></span><h2>6.2. 2d simulations<a class="headerlink" href="#d-simulations" title="Permalink to this headline">¶</a></h2>
-<p>Use the <a class="reference internal" href="dimension.html"><em>dimension</em></a> command to specify a 2d simulation.</p>
-<p>Make the simulation box periodic in z via the <a class="reference internal" href="boundary.html"><em>boundary</em></a>
-command.  This is the default.</p>
-<p>If using the <a class="reference internal" href="create_box.html"><em>create box</em></a> command to define a
+but not in data files.
+</P>
+<HR>
+
+<A NAME = "howto_2"></A><H4>6.2 2d simulations 
+</H4>
+<P>Use the <A HREF = "dimension.html">dimension</A> command to specify a 2d simulation.
+</P>
+<P>Make the simulation box periodic in z via the <A HREF = "boundary.html">boundary</A>
+command.  This is the default.
+</P>
+<P>If using the <A HREF = "create_box.html">create box</A> command to define a
 simulation box, set the z dimensions narrow, but finite, so that the
 create_atoms command will tile the 3d simulation box with a single z
-plane of atoms - e.g.</p>
-<pre class="literal-block">
-<a class="reference internal" href="create_box.html"><em>create box</em></a> 1 -10 10 -10 10 -0.25 0.25
-</pre>
-<p>If using the <a class="reference internal" href="read_data.html"><em>read data</em></a> command to read in a file of
-atom coordinates, set the &#8220;zlo zhi&#8221; values to be finite but narrow,
+plane of atoms - e.g.
+</P>
+<PRE><A HREF = "create_box.html">create box</A> 1 -10 10 -10 10 -0.25 0.25 
+</PRE>
+<P>If using the <A HREF = "read_data.html">read data</A> command to read in a file of
+atom coordinates, set the "zlo zhi" values to be finite but narrow,
 similar to the create_box command settings just described.  For each
 atom in the file, assign a z coordinate so it falls inside the
-z-boundaries of the box - e.g. 0.0.</p>
-<p>Use the <a class="reference internal" href="fix_enforce2d.html"><em>fix enforce2d</em></a> command as the last
+z-boundaries of the box - e.g. 0.0.
+</P>
+<P>Use the <A HREF = "fix_enforce2d.html">fix enforce2d</A> command as the last
 defined fix to insure that the z-components of velocities and forces
 are zeroed out every timestep.  The reason to make it the last fix is
-so that any forces induced by other fixes will be zeroed out.</p>
-<p>Many of the example input scripts included in the LAMMPS distribution
-are for 2d models.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Some models in LAMMPS treat particles as finite-size
+so that any forces induced by other fixes will be zeroed out.
+</P>
+<P>Many of the example input scripts included in the LAMMPS distribution
+are for 2d models.
+</P>
+<P>IMPORTANT NOTE: Some models in LAMMPS treat particles as finite-size
 spheres, as opposed to point particles.  In 2d, the particles will
 still be spheres, not disks, meaning their moment of inertia will be
-the same as in 3d.</p>
-</div>
-<hr class="docutils" />
-</div>
-<div class="section" id="charmm-amber-and-dreiding-force-fields">
-<span id="howto-3"></span><h2>6.3. CHARMM, AMBER, and DREIDING force fields<a class="headerlink" href="#charmm-amber-and-dreiding-force-fields" title="Permalink to this headline">¶</a></h2>
-<p>A force field has 2 parts: the formulas that define it and the
+the same as in 3d.
+</P>
+<HR>
+
+<A NAME = "howto_3"></A><H4>6.3 CHARMM, AMBER, and DREIDING force fields 
+</H4>
+<P>A force field has 2 parts: the formulas that define it and the
 coefficients used for a particular system.  Here we only discuss
 formulas implemented in LAMMPS that correspond to formulas commonly
 used in the CHARMM, AMBER, and DREIDING force fields.  Setting
 coefficients is done in the input data file via the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command or in the input script with
-commands like <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> or
-<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>.  See <a class="reference internal" href="Section_tools.html"><em>Section_tools</em></a>
+<A HREF = "read_data.html">read_data</A> command or in the input script with
+commands like <A HREF = "pair_coeff.html">pair_coeff</A> or
+<A HREF = "bond_coeff.html">bond_coeff</A>.  See <A HREF = "Section_tools.html">Section_tools</A>
 for additional tools that can use CHARMM or AMBER to assign force
-field coefficients and convert their output into LAMMPS input.</p>
-<p>See <a class="reference internal" href="special_bonds.html#mackerell"><span>(MacKerell)</span></a> for a description of the CHARMM force
-field.  See <a class="reference internal" href="special_bonds.html#cornell"><span>(Cornell)</span></a> for a description of the AMBER force
-field.</p>
-<p>These style choices compute force field formulas that are consistent
-with common options in CHARMM or AMBER.  See each command&#8217;s
-documentation for the formula it computes.</p>
-<ul class="simple">
-<li><a class="reference internal" href="bond_harmonic.html"><em>bond_style</em></a> harmonic</li>
-<li><a class="reference internal" href="angle_charmm.html"><em>angle_style</em></a> charmm</li>
-<li><a class="reference internal" href="dihedral_charmm.html"><em>dihedral_style</em></a> charmm</li>
-<li><a class="reference internal" href="pair_charmm.html"><em>pair_style</em></a> lj/charmm/coul/charmm</li>
-<li><a class="reference internal" href="pair_charmm.html"><em>pair_style</em></a> lj/charmm/coul/charmm/implicit</li>
-<li><a class="reference internal" href="pair_charmm.html"><em>pair_style</em></a> lj/charmm/coul/long</li>
-<li><a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> charmm</li>
-<li><a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> amber</li>
-</ul>
-<p>DREIDING is a generic force field developed by the <a class="reference external" href="http://www.wag.caltech.edu">Goddard group</a> at Caltech and is useful for
+field coefficients and convert their output into LAMMPS input.
+</P>
+<P>See <A HREF = "#MacKerell">(MacKerell)</A> for a description of the CHARMM force
+field.  See <A HREF = "#Cornell">(Cornell)</A> for a description of the AMBER force
+field.
+</P>
+
+
+
+
+<P>These style choices compute force field formulas that are consistent
+with common options in CHARMM or AMBER.  See each command's
+documentation for the formula it computes.
+</P>
+<UL><LI><A HREF = "bond_harmonic.html">bond_style</A> harmonic
+<LI><A HREF = "angle_charmm.html">angle_style</A> charmm
+<LI><A HREF = "dihedral_charmm.html">dihedral_style</A> charmm
+<LI><A HREF = "pair_charmm.html">pair_style</A> lj/charmm/coul/charmm
+<LI><A HREF = "pair_charmm.html">pair_style</A> lj/charmm/coul/charmm/implicit
+<LI><A HREF = "pair_charmm.html">pair_style</A> lj/charmm/coul/long 
+</UL>
+<UL><LI><A HREF = "special_bonds.html">special_bonds</A> charmm
+<LI><A HREF = "special_bonds.html">special_bonds</A> amber 
+</UL>
+<P>DREIDING is a generic force field developed by the <A HREF = "http://www.wag.caltech.edu">Goddard
+group</A> at Caltech and is useful for
 predicting structures and dynamics of organic, biological and
 main-group inorganic molecules. The philosophy in DREIDING is to use
 general force constants and geometry parameters based on simple
 hybridization considerations, rather than individual force constants
 and geometric parameters that depend on the particular combinations of
 atoms involved in the bond, angle, or torsion terms. DREIDING has an
-<a class="reference internal" href="pair_hbond_dreiding.html"><em>explicit hydrogen bond term</em></a> to describe
+<A HREF = "pair_hbond_dreiding.html">explicit hydrogen bond term</A> to describe
 interactions involving a hydrogen atom on very electronegative atoms
-(N, O, F).</p>
-<p>See <a class="reference internal" href="special_bonds.html#mayo"><span>(Mayo)</span></a> for a description of the DREIDING force field</p>
-<p>These style choices compute force field formulas that are consistent
-with the DREIDING force field.  See each command&#8217;s
-documentation for the formula it computes.</p>
-<ul class="simple">
-<li><a class="reference internal" href="bond_harmonic.html"><em>bond_style</em></a> harmonic</li>
-<li><a class="reference internal" href="bond_morse.html"><em>bond_style</em></a> morse</li>
-<li><a class="reference internal" href="angle_harmonic.html"><em>angle_style</em></a> harmonic</li>
-<li><a class="reference internal" href="angle_cosine.html"><em>angle_style</em></a> cosine</li>
-<li><a class="reference internal" href="angle_cosine_periodic.html"><em>angle_style</em></a> cosine/periodic</li>
-<li><a class="reference internal" href="dihedral_charmm.html"><em>dihedral_style</em></a> charmm</li>
-<li><a class="reference internal" href="improper_umbrella.html"><em>improper_style</em></a> umbrella</li>
-<li><a class="reference internal" href="pair_buck.html"><em>pair_style</em></a> buck</li>
-<li><a class="reference internal" href="pair_buck.html"><em>pair_style</em></a> buck/coul/cut</li>
-<li><a class="reference internal" href="pair_buck.html"><em>pair_style</em></a> buck/coul/long</li>
-<li><a class="reference internal" href="pair_lj.html"><em>pair_style</em></a> lj/cut</li>
-<li><a class="reference internal" href="pair_lj.html"><em>pair_style</em></a> lj/cut/coul/cut</li>
-<li><a class="reference internal" href="pair_lj.html"><em>pair_style</em></a> lj/cut/coul/long</li>
-<li><a class="reference internal" href="pair_hbond_dreiding.html"><em>pair_style</em></a> hbond/dreiding/lj</li>
-<li><a class="reference internal" href="pair_hbond_dreiding.html"><em>pair_style</em></a> hbond/dreiding/morse</li>
-<li><a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> dreiding</li>
-</ul>
-<hr class="docutils" />
-</div>
-<div class="section" id="running-multiple-simulations-from-one-input-script">
-<span id="howto-4"></span><h2>6.4. Running multiple simulations from one input script<a class="headerlink" href="#running-multiple-simulations-from-one-input-script" title="Permalink to this headline">¶</a></h2>
-<p>This can be done in several ways.  See the documentation for
-individual commands for more details on how these examples work.</p>
-<p>If &#8220;multiple simulations&#8221; means continue a previous simulation for
-more timesteps, then you simply use the <a class="reference internal" href="run.html"><em>run</em></a> command
-multiple times.  For example, this script</p>
-<div class="highlight-python"><div class="highlight"><pre>units lj
+(N, O, F).
+</P>
+<P>See <A HREF = "#Mayo">(Mayo)</A> for a description of the DREIDING force field
+</P>
+<P>These style choices compute force field formulas that are consistent
+with the DREIDING force field.  See each command's
+documentation for the formula it computes.
+</P>
+<UL><LI><A HREF = "bond_harmonic.html">bond_style</A> harmonic
+<LI><A HREF = "bond_morse.html">bond_style</A> morse 
+</UL>
+<UL><LI><A HREF = "angle_harmonic.html">angle_style</A> harmonic
+<LI><A HREF = "angle_cosine.html">angle_style</A> cosine
+<LI><A HREF = "angle_cosine_periodic.html">angle_style</A> cosine/periodic 
+</UL>
+<UL><LI><A HREF = "dihedral_charmm.html">dihedral_style</A> charmm
+<LI><A HREF = "improper_umbrella.html">improper_style</A> umbrella 
+</UL>
+<UL><LI><A HREF = "pair_buck.html">pair_style</A> buck
+<LI><A HREF = "pair_buck.html">pair_style</A> buck/coul/cut
+<LI><A HREF = "pair_buck.html">pair_style</A> buck/coul/long
+<LI><A HREF = "pair_lj.html">pair_style</A> lj/cut
+<LI><A HREF = "pair_lj.html">pair_style</A> lj/cut/coul/cut
+<LI><A HREF = "pair_lj.html">pair_style</A> lj/cut/coul/long 
+</UL>
+<UL><LI><A HREF = "pair_hbond_dreiding.html">pair_style</A> hbond/dreiding/lj
+<LI><A HREF = "pair_hbond_dreiding.html">pair_style</A> hbond/dreiding/morse 
+</UL>
+<UL><LI><A HREF = "special_bonds.html">special_bonds</A> dreiding 
+</UL>
+<HR>
+
+<A NAME = "howto_4"></A><H4>6.4 Running multiple simulations from one input script 
+</H4>
+<P>This can be done in several ways.  See the documentation for
+individual commands for more details on how these examples work.
+</P>
+<P>If "multiple simulations" means continue a previous simulation for
+more timesteps, then you simply use the <A HREF = "run.html">run</A> command
+multiple times.  For example, this script
+</P>
+<PRE>units lj
 atom_style atomic
 read_data data.lj
 run 10000
 run 10000
 run 10000
 run 10000
-run 10000
-</pre></div>
-</div>
-<p>would run 5 successive simulations of the same system for a total of
-50,000 timesteps.</p>
-<p>If you wish to run totally different simulations, one after the other,
-the <a class="reference internal" href="clear.html"><em>clear</em></a> command can be used in between them to
-re-initialize LAMMPS.  For example, this script</p>
-<div class="highlight-python"><div class="highlight"><pre>units lj
+run 10000 
+</PRE>
+<P>would run 5 successive simulations of the same system for a total of
+50,000 timesteps.
+</P>
+<P>If you wish to run totally different simulations, one after the other,
+the <A HREF = "clear.html">clear</A> command can be used in between them to
+re-initialize LAMMPS.  For example, this script
+</P>
+<PRE>units lj
 atom_style atomic
 read_data data.lj
 run 10000
@@ -443,30 +285,31 @@ clear
 units lj
 atom_style atomic
 read_data data.lj.new
-run 10000
-</pre></div>
-</div>
-<p>would run 2 independent simulations, one after the other.</p>
-<p>For large numbers of independent simulations, you can use
-<a class="reference internal" href="variable.html"><em>variables</em></a> and the <a class="reference internal" href="next.html"><em>next</em></a> and
-<a class="reference internal" href="jump.html"><em>jump</em></a> commands to loop over the same input script
+run 10000 
+</PRE>
+<P>would run 2 independent simulations, one after the other.
+</P>
+<P>For large numbers of independent simulations, you can use
+<A HREF = "variable.html">variables</A> and the <A HREF = "next.html">next</A> and
+<A HREF = "jump.html">jump</A> commands to loop over the same input script
 multiple times with different settings.  For example, this
-script, named in.polymer</p>
-<div class="highlight-python"><div class="highlight"><pre>variable d index run1 run2 run3 run4 run5 run6 run7 run8
+script, named in.polymer
+</P>
+<PRE>variable d index run1 run2 run3 run4 run5 run6 run7 run8
 shell cd $d
 read_data data.polymer
 run 10000
 shell cd ..
 clear
 next d
-jump in.polymer
-</pre></div>
-</div>
-<p>would run 8 simulations in different directories, using a data.polymer
+jump in.polymer 
+</PRE>
+<P>would run 8 simulations in different directories, using a data.polymer
 file in each directory.  The same concept could be used to run the
 same system at 8 different temperatures, using a temperature variable
-and storing the output in different log and dump files, for example</p>
-<div class="highlight-python"><div class="highlight"><pre>variable a loop 8
+and storing the output in different log and dump files, for example
+</P>
+<PRE>variable a loop 8
 variable t index 0.8 0.85 0.9 0.95 1.0 1.05 1.1 1.15
 log log.$a
 read data.polymer
@@ -477,370 +320,410 @@ run 100000
 clear
 next t
 next a
-jump in.polymer
-</pre></div>
-</div>
-<p>All of the above examples work whether you are running on 1 or
+jump in.polymer 
+</PRE>
+<P>All of the above examples work whether you are running on 1 or
 multiple processors, but assumed you are running LAMMPS on a single
 partition of processors.  LAMMPS can be run on multiple partitions via
-the &#8220;-partition&#8221; command-line switch as described in <a class="reference internal" href="Section_start.html#start-7"><span>this section</span></a> of the manual.</p>
-<p>In the last 2 examples, if LAMMPS were run on 3 partitions, the same
-scripts could be used if the &#8220;index&#8221; and &#8220;loop&#8221; variables were
-replaced with <em>universe</em>-style variables, as described in the
-<a class="reference internal" href="variable.html"><em>variable</em></a> command.  Also, the &#8220;next t&#8221; and &#8220;next a&#8221;
-commands would need to be replaced with a single &#8220;next a t&#8221; command.
+the "-partition" command-line switch as described in <A HREF = "Section_start.html#start_7">this
+section</A> of the manual.
+</P>
+<P>In the last 2 examples, if LAMMPS were run on 3 partitions, the same
+scripts could be used if the "index" and "loop" variables were
+replaced with <I>universe</I>-style variables, as described in the
+<A HREF = "variable.html">variable</A> command.  Also, the "next t" and "next a"
+commands would need to be replaced with a single "next a t" command.
 With these modifications, the 8 simulations of each script would run
 on the 3 partitions one after the other until all were finished.
 Initially, 3 simulations would be started simultaneously, one on each
 partition.  When one finished, that partition would then start
-the 4th simulation, and so forth, until all 8 were completed.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="multi-replica-simulations">
-<span id="howto-5"></span><h2>6.5. Multi-replica simulations<a class="headerlink" href="#multi-replica-simulations" title="Permalink to this headline">¶</a></h2>
-<p>Several commands in LAMMPS run mutli-replica simulations, meaning
+the 4th simulation, and so forth, until all 8 were completed.
+</P>
+<HR>
+
+<A NAME = "howto_5"></A><H4>6.5 Multi-replica simulations 
+</H4>
+<P>Several commands in LAMMPS run mutli-replica simulations, meaning
 that multiple instances (replicas) of your simulation are run
 simultaneously, with small amounts of data exchanged between replicas
-periodically.</p>
-<p>These are the relevant commands:</p>
-<ul class="simple">
-<li><a class="reference internal" href="neb.html"><em>neb</em></a> for nudged elastic band calculations</li>
-<li><a class="reference internal" href="prd.html"><em>prd</em></a> for parallel replica dynamics</li>
-<li><a class="reference internal" href="tad.html"><em>tad</em></a> for temperature accelerated dynamics</li>
-<li><a class="reference internal" href="temper.html"><em>temper</em></a> for parallel tempering</li>
-<li><a class="reference internal" href="fix_pimd.html"><em>fix pimd</em></a> for path-integral molecular dynamics (PIMD)</li>
-</ul>
-<p>NEB is a method for finding transition states and barrier energies.
+periodically.
+</P>
+<P>These are the relevant commands:
+</P>
+<UL><LI><A HREF = "neb.html">neb</A> for nudged elastic band calculations
+<LI><A HREF = "prd.html">prd</A> for parallel replica dynamics
+<LI><A HREF = "tad.html">tad</A> for temperature accelerated dynamics
+<LI><A HREF = "temper.html">temper</A> for parallel tempering
+<LI><A HREF = "fix_pimd.html">fix pimd</A> for path-integral molecular dynamics (PIMD) 
+</UL>
+<P>NEB is a method for finding transition states and barrier energies.
 PRD and TAD are methods for performing accelerated dynamics to find
 and perform infrequent events.  Parallel tempering or replica exchange
 runs different replicas at a series of temperature to facilitate
-rare-event sampling.</p>
-<p>These commands can only be used if LAMMPS was built with the REPLICA
-package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
-for more info on packages.</p>
-<p>PIMD runs different replicas whose individual particles are coupled
-together by springs to model a system or ring-polymers.</p>
-<p>This commands can only be used if LAMMPS was built with the USER-MISC
-package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
-for more info on packages.</p>
-<p>In all these cases, you must run with one or more processors per
+rare-event sampling.
+</P>
+<P>These commands can only be used if LAMMPS was built with the REPLICA
+package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
+for more info on packages.
+</P>
+<P>PIMD runs different replicas whose individual particles are coupled
+together by springs to model a system or ring-polymers.
+</P>
+<P>This commands can only be used if LAMMPS was built with the USER-MISC
+package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
+for more info on packages.
+</P>
+<P>In all these cases, you must run with one or more processors per
 replica.  The processors assigned to each replica are determined at
-run-time by using the <a class="reference internal" href="Section_start.html#start-7"><span>-partition command-line switch</span></a> to launch LAMMPS on multiple
+run-time by using the <A HREF = "Section_start.html#start_7">-partition command-line
+switch</A> to launch LAMMPS on multiple
 partitions, which in this context are the same as replicas.  E.g.
-these commands:</p>
-<div class="highlight-python"><div class="highlight"><pre>mpirun -np 16 lmp_linux -partition 8x2 -in in.temper
-mpirun -np 8 lmp_linux -partition 8x1 -in in.neb
-</pre></div>
-</div>
-<p>would each run 8 replicas, on either 16 or 8 processors.  Note the use
-of the <a class="reference internal" href="Section_start.html#start-7"><span>-in command-line switch</span></a> to specify
-the input script which is required when running in multi-replica mode.</p>
-<p>Also note that with MPI installed on a machine (e.g. your desktop),
+these commands:
+</P>
+<PRE>mpirun -np 16 lmp_linux -partition 8x2 -in in.temper
+mpirun -np 8 lmp_linux -partition 8x1 -in in.neb 
+</PRE>
+<P>would each run 8 replicas, on either 16 or 8 processors.  Note the use
+of the <A HREF = "Section_start.html#start_7">-in command-line switch</A> to specify
+the input script which is required when running in multi-replica mode.
+</P>
+<P>Also note that with MPI installed on a machine (e.g. your desktop),
 you can run on more (virtual) processors than you have physical
 processors.  Thus the above commands could be run on a
 single-processor (or few-processor) desktop so that you can run
 a multi-replica simulation on more replicas than you have
-physical processors.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="granular-models">
-<span id="howto-6"></span><h2>6.6. Granular models<a class="headerlink" href="#granular-models" title="Permalink to this headline">¶</a></h2>
-<p>Granular system are composed of spherical particles with a diameter,
+physical processors.
+</P>
+<HR>
+
+<A NAME = "howto_6"></A><H4>6.6 Granular models 
+</H4>
+<P>Granular system are composed of spherical particles with a diameter,
 as opposed to point particles.  This means they have an angular
-velocity and torque can be imparted to them to cause them to rotate.</p>
-<p>To run a simulation of a granular model, you will want to use
-the following commands:</p>
-<ul class="simple">
-<li><a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a></li>
-<li><a class="reference internal" href="fix_nve_sphere.html"><em>fix nve/sphere</em></a></li>
-<li><a class="reference internal" href="fix_gravity.html"><em>fix gravity</em></a></li>
-</ul>
-<p>This compute</p>
-<ul class="simple">
-<li><a class="reference internal" href="compute_erotate_sphere.html"><em>compute erotate/sphere</em></a></li>
-</ul>
-<p>calculates rotational kinetic energy which can be <a class="reference internal" href="#howto-15"><span>output with thermodynamic info</span></a>.</p>
-<p>Use one of these 3 pair potentials, which compute forces and torques
-between interacting pairs of particles:</p>
-<ul class="simple">
-<li><a class="reference internal" href="pair_style.html"><em>pair_style</em></a> gran/history</li>
-<li><a class="reference internal" href="pair_style.html"><em>pair_style</em></a> gran/no_history</li>
-<li><a class="reference internal" href="pair_style.html"><em>pair_style</em></a> gran/hertzian</li>
-</ul>
-<p>These commands implement fix options specific to granular systems:</p>
-<ul class="simple">
-<li><a class="reference internal" href="fix_freeze.html"><em>fix freeze</em></a></li>
-<li><a class="reference internal" href="fix_pour.html"><em>fix pour</em></a></li>
-<li><a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a></li>
-<li><a class="reference internal" href="fix_wall_gran.html"><em>fix wall/gran</em></a></li>
-</ul>
-<p>The fix style <em>freeze</em> zeroes both the force and torque of frozen
+velocity and torque can be imparted to them to cause them to rotate.
+</P>
+<P>To run a simulation of a granular model, you will want to use
+the following commands:
+</P>
+<UL><LI><A HREF = "atom_style.html">atom_style sphere</A>
+<LI><A HREF = "fix_nve_sphere.html">fix nve/sphere</A>
+<LI><A HREF = "fix_gravity.html">fix gravity</A> 
+</UL>
+<P>This compute
+</P>
+<UL><LI><A HREF = "compute_erotate_sphere.html">compute erotate/sphere</A> 
+</UL>
+<P>calculates rotational kinetic energy which can be <A HREF = "Section_howto.html#howto_15">output with
+thermodynamic info</A>.
+</P>
+<P>Use one of these 3 pair potentials, which compute forces and torques
+between interacting pairs of particles:
+</P>
+<UL><LI><A HREF = "pair_style.html">pair_style</A> gran/history
+<LI><A HREF = "pair_style.html">pair_style</A> gran/no_history
+<LI><A HREF = "pair_style.html">pair_style</A> gran/hertzian 
+</UL>
+<P>These commands implement fix options specific to granular systems:
+</P>
+<UL><LI><A HREF = "fix_freeze.html">fix freeze</A>
+<LI><A HREF = "fix_pour.html">fix pour</A>
+<LI><A HREF = "fix_viscous.html">fix viscous</A>
+<LI><A HREF = "fix_wall_gran.html">fix wall/gran</A> 
+</UL>
+<P>The fix style <I>freeze</I> zeroes both the force and torque of frozen
 atoms, and should be used for granular system instead of the fix style
-<em>setforce</em>.</p>
-<p>For computational efficiency, you can eliminate needless pairwise
-computations between frozen atoms by using this command:</p>
-<ul class="simple">
-<li><a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a> exclude</li>
-</ul>
-<hr class="docutils" />
-</div>
-<div class="section" id="tip3p-water-model">
-<span id="howto-7"></span><h2>6.7. TIP3P water model<a class="headerlink" href="#tip3p-water-model" title="Permalink to this headline">¶</a></h2>
-<p>The TIP3P water model as implemented in CHARMM
-<a class="reference internal" href="special_bonds.html#mackerell"><span>(MacKerell)</span></a> specifies a 3-site rigid water molecule with
+<I>setforce</I>.
+</P>
+<P>For computational efficiency, you can eliminate needless pairwise
+computations between frozen atoms by using this command:
+</P>
+<UL><LI><A HREF = "neigh_modify.html">neigh_modify</A> exclude 
+</UL>
+<HR>
+
+<A NAME = "howto_7"></A><H4>6.7 TIP3P water model 
+</H4>
+<P>The TIP3P water model as implemented in CHARMM
+<A HREF = "#MacKerell">(MacKerell)</A> specifies a 3-site rigid water molecule with
 charges and Lennard-Jones parameters assigned to each of the 3 atoms.
-In LAMMPS the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command can be used to hold
+In LAMMPS the <A HREF = "fix_shake.html">fix shake</A> command can be used to hold
 the two O-H bonds and the H-O-H angle rigid.  A bond style of
-<em>harmonic</em> and an angle style of <em>harmonic</em> or <em>charmm</em> should also be
-used.</p>
-<p>These are the additional parameters (in real units) to set for O and H
+<I>harmonic</I> and an angle style of <I>harmonic</I> or <I>charmm</I> should also be
+used.
+</P>
+<P>These are the additional parameters (in real units) to set for O and H
 atoms and the water molecule to run a rigid TIP3P-CHARMM model with a
 cutoff.  The K values can be used if a flexible TIP3P model (without
 fix shake) is desired.  If the LJ epsilon and sigma for HH and OH are
 set to 0.0, it corresponds to the original 1983 TIP3P model
-<a class="reference internal" href="pair_lj.html#jorgensen"><span>(Jorgensen)</span></a>.</p>
-<div class="line-block">
-<div class="line">O mass = 15.9994</div>
-<div class="line">H mass = 1.008</div>
-<div class="line">O charge = -0.834</div>
-<div class="line">H charge = 0.417</div>
-<div class="line">LJ epsilon of OO = 0.1521</div>
-<div class="line">LJ sigma of OO = 3.1507</div>
-<div class="line">LJ epsilon of HH = 0.0460</div>
-<div class="line">LJ sigma of HH = 0.4000</div>
-<div class="line">LJ epsilon of OH = 0.0836</div>
-<div class="line">LJ sigma of OH = 1.7753</div>
-<div class="line">K of OH bond = 450</div>
-<div class="line">r0 of OH bond = 0.9572</div>
-<div class="line">K of HOH angle = 55</div>
-<div class="line">theta of HOH angle = 104.52</div>
-<div class="line"><br /></div>
-</div>
-<p>These are the parameters to use for TIP3P with a long-range Coulombic
-solver (e.g. Ewald or PPPM in LAMMPS), see <a class="reference internal" href="pair_dipole.html#price"><span>(Price)</span></a> for
-details:</p>
-<div class="line-block">
-<div class="line">O mass = 15.9994</div>
-<div class="line">H mass = 1.008</div>
-<div class="line">O charge = -0.830</div>
-<div class="line">H charge = 0.415</div>
-<div class="line">LJ epsilon of OO = 0.102</div>
-<div class="line">LJ sigma of OO = 3.188</div>
-<div class="line">LJ epsilon, sigma of OH, HH = 0.0</div>
-<div class="line">K of OH bond = 450</div>
-<div class="line">r0 of OH bond = 0.9572</div>
-<div class="line">K of HOH angle = 55</div>
-<div class="line">theta of HOH angle = 104.52</div>
-<div class="line"><br /></div>
-</div>
-<p>Wikipedia also has a nice article on <a class="reference external" href="http://en.wikipedia.org/wiki/Water_model">water models</a>.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="tip4p-water-model">
-<span id="howto-8"></span><h2>6.8. TIP4P water model<a class="headerlink" href="#tip4p-water-model" title="Permalink to this headline">¶</a></h2>
-<p>The four-point TIP4P rigid water model extends the traditional
+<A HREF = "#Jorgensen">(Jorgensen)</A>.
+</P>
+<P>O mass = 15.9994<BR>
+H mass = 1.008<BR>
+O charge = -0.834<BR>
+H charge = 0.417<BR>
+LJ epsilon of OO = 0.1521<BR>
+LJ sigma of OO = 3.1507<BR>
+LJ epsilon of HH = 0.0460<BR>
+LJ sigma of HH = 0.4000<BR>
+LJ epsilon of OH = 0.0836<BR>
+LJ sigma of OH = 1.7753<BR>
+K of OH bond = 450<BR>
+r0 of OH bond = 0.9572<BR>
+K of HOH angle = 55<BR>
+theta of HOH angle = 104.52 <BR>
+</P>
+<P>These are the parameters to use for TIP3P with a long-range Coulombic
+solver (e.g. Ewald or PPPM in LAMMPS), see <A HREF = "#Price">(Price)</A> for
+details:
+</P>
+<P>O mass = 15.9994<BR>
+H mass = 1.008<BR>
+O charge = -0.830<BR>
+H charge = 0.415<BR>
+LJ epsilon of OO = 0.102<BR>
+LJ sigma of OO = 3.188<BR>
+LJ epsilon, sigma of OH, HH = 0.0<BR>
+K of OH bond = 450<BR>
+r0 of OH bond = 0.9572<BR>
+K of HOH angle = 55<BR>
+theta of HOH angle = 104.52 <BR>
+</P>
+<P>Wikipedia also has a nice article on <A HREF = "http://en.wikipedia.org/wiki/Water_model">water
+models</A>.
+</P>
+<HR>
+
+<A NAME = "howto_8"></A><H4>6.8 TIP4P water model 
+</H4>
+<P>The four-point TIP4P rigid water model extends the traditional
 three-point TIP3P model by adding an additional site, usually
 massless, where the charge associated with the oxygen atom is placed.
 This site M is located at a fixed distance away from the oxygen along
-the bisector of the HOH bond angle.  A bond style of <em>harmonic</em> and an
-angle style of <em>harmonic</em> or <em>charmm</em> should also be used.</p>
-<p>A TIP4P model is run with LAMMPS using either this command
-for a cutoff model:</p>
-<p><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/tip4p/cut</em></a></p>
-<p>or these two commands for a long-range model:</p>
-<ul class="simple">
-<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/tip4p/long</em></a></li>
-<li><a class="reference internal" href="kspace_style.html"><em>kspace_style pppm/tip4p</em></a></li>
-</ul>
-<p>For both models, the bond lengths and bond angles should be held fixed
-using the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command.</p>
-<p>These are the additional parameters (in real units) to set for O and H
+the bisector of the HOH bond angle.  A bond style of <I>harmonic</I> and an
+angle style of <I>harmonic</I> or <I>charmm</I> should also be used.
+</P>
+<P>A TIP4P model is run with LAMMPS using either this command
+for a cutoff model:
+</P>
+<P><A HREF = "pair_lj.html">pair_style lj/cut/tip4p/cut</A>
+</P>
+<P>or these two commands for a long-range model:
+</P>
+<UL><LI><A HREF = "pair_lj.html">pair_style lj/cut/tip4p/long</A>
+<LI><A HREF = "kspace_style.html">kspace_style pppm/tip4p</A> 
+</UL>
+<P>For both models, the bond lengths and bond angles should be held fixed
+using the <A HREF = "fix_shake.html">fix shake</A> command.
+</P>
+<P>These are the additional parameters (in real units) to set for O and H
 atoms and the water molecule to run a rigid TIP4P model with a cutoff
-<a class="reference internal" href="pair_lj.html#jorgensen"><span>(Jorgensen)</span></a>.  Note that the OM distance is specified in
-the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> command, not as part of the pair
-coefficients.</p>
-<div class="line-block">
-<div class="line">O mass = 15.9994</div>
-<div class="line">H mass = 1.008</div>
-<div class="line">O charge = -1.040</div>
-<div class="line">H charge = 0.520</div>
-<div class="line">r0 of OH bond = 0.9572</div>
-<div class="line">theta of HOH angle = 104.52</div>
-<div class="line">OM distance = 0.15</div>
-<div class="line">LJ epsilon of O-O = 0.1550</div>
-<div class="line">LJ sigma of O-O = 3.1536</div>
-<div class="line">LJ epsilon, sigma of OH, HH = 0.0</div>
-<div class="line">Coulombic cutoff = 8.5</div>
-<div class="line"><br /></div>
-</div>
-<p>For the TIP4/Ice model (J Chem Phys, 122, 234511 (2005);
-<a class="reference external" href="http://dx.doi.org/10.1063/1.1931662">http://dx.doi.org/10.1063/1.1931662</a>) these values can be used:</p>
-<div class="line-block">
-<div class="line">O mass = 15.9994</div>
-<div class="line">H mass =  1.008</div>
-<div class="line">O charge = -1.1794</div>
-<div class="line">H charge =  0.5897</div>
-<div class="line">r0 of OH bond = 0.9572</div>
-<div class="line">theta of HOH angle = 104.52</div>
-<div class="line">OM distance = 0.1577</div>
-<div class="line">LJ epsilon of O-O = 0.21084</div>
-<div class="line">LJ sigma of O-O = 3.1668</div>
-<div class="line">LJ epsilon, sigma of OH, HH = 0.0</div>
-<div class="line">Coulombic cutoff = 8.5</div>
-<div class="line"><br /></div>
-</div>
-<p>For the TIP4P/2005 model (J Chem Phys, 123, 234505 (2005);
-<a class="reference external" href="http://dx.doi.org/10.1063/1.2121687">http://dx.doi.org/10.1063/1.2121687</a>), these values can be used:</p>
-<div class="line-block">
-<div class="line">O mass = 15.9994</div>
-<div class="line">H mass =  1.008</div>
-<div class="line">O charge = -1.1128</div>
-<div class="line">H charge = 0.5564</div>
-<div class="line">r0 of OH bond = 0.9572</div>
-<div class="line">theta of HOH angle = 104.52</div>
-<div class="line">OM distance = 0.1546</div>
-<div class="line">LJ epsilon of O-O = 0.1852</div>
-<div class="line">LJ sigma of O-O = 3.1589</div>
-<div class="line">LJ epsilon, sigma of OH, HH = 0.0</div>
-<div class="line">Coulombic cutoff = 8.5</div>
-<div class="line"><br /></div>
-</div>
-<p>These are the parameters to use for TIP4P with a long-range Coulombic
-solver (e.g. Ewald or PPPM in LAMMPS):</p>
-<div class="line-block">
-<div class="line">O mass = 15.9994</div>
-<div class="line">H mass = 1.008</div>
-<div class="line">O charge = -1.0484</div>
-<div class="line">H charge = 0.5242</div>
-<div class="line">r0 of OH bond = 0.9572</div>
-<div class="line">theta of HOH angle = 104.52</div>
-<div class="line">OM distance = 0.1250</div>
-<div class="line">LJ epsilon of O-O = 0.16275</div>
-<div class="line">LJ sigma of O-O = 3.16435</div>
-<div class="line">LJ epsilon, sigma of OH, HH = 0.0</div>
-<div class="line"><br /></div>
-</div>
-<p>Note that the when using the TIP4P pair style, the neighobr list
+<A HREF = "#Jorgensen">(Jorgensen)</A>.  Note that the OM distance is specified in
+the <A HREF = "pair_style.html">pair_style</A> command, not as part of the pair
+coefficients.
+</P>
+<P>O mass = 15.9994<BR>
+H mass = 1.008<BR>
+O charge = -1.040<BR>
+H charge = 0.520<BR>
+r0 of OH bond = 0.9572<BR>
+theta of HOH angle = 104.52 <BR>
+OM distance = 0.15<BR>
+LJ epsilon of O-O = 0.1550<BR>
+LJ sigma of O-O = 3.1536<BR>
+LJ epsilon, sigma of OH, HH = 0.0<BR>
+Coulombic cutoff = 8.5 <BR>
+</P>
+<P>For the TIP4/Ice model (J Chem Phys, 122, 234511 (2005);
+http://dx.doi.org/10.1063/1.1931662) these values can be used:
+</P>
+<P>O mass = 15.9994<BR>
+H mass =  1.008<BR>
+O charge = -1.1794<BR>
+H charge =  0.5897<BR>
+r0 of OH bond = 0.9572<BR>
+theta of HOH angle = 104.52<BR>
+OM distance = 0.1577<BR>
+LJ epsilon of O-O = 0.21084<BR>
+LJ sigma of O-O = 3.1668<BR>
+LJ epsilon, sigma of OH, HH = 0.0<BR>
+Coulombic cutoff = 8.5 <BR>
+</P>
+<P>For the TIP4P/2005 model (J Chem Phys, 123, 234505 (2005);
+http://dx.doi.org/10.1063/1.2121687), these values can be used:
+</P>
+<P>O mass = 15.9994<BR>
+H mass =  1.008<BR>
+O charge = -1.1128<BR>
+H charge = 0.5564<BR>
+r0 of OH bond = 0.9572<BR>
+theta of HOH angle = 104.52<BR>
+OM distance = 0.1546<BR>
+LJ epsilon of O-O = 0.1852<BR>
+LJ sigma of O-O = 3.1589<BR>
+LJ epsilon, sigma of OH, HH = 0.0<BR>
+Coulombic cutoff = 8.5 <BR>
+</P>
+<P>These are the parameters to use for TIP4P with a long-range Coulombic
+solver (e.g. Ewald or PPPM in LAMMPS):
+</P>
+<P>O mass = 15.9994<BR>
+H mass = 1.008<BR>
+O charge = -1.0484<BR>
+H charge = 0.5242<BR>
+r0 of OH bond = 0.9572<BR>
+theta of HOH angle = 104.52<BR>
+OM distance = 0.1250<BR>
+LJ epsilon of O-O = 0.16275<BR>
+LJ sigma of O-O = 3.16435<BR>
+LJ epsilon, sigma of OH, HH = 0.0 <BR>
+</P>
+<P>Note that the when using the TIP4P pair style, the neighobr list
 cutoff for Coulomb interactions is effectively extended by a distance
 2 * (OM distance), to account for the offset distance of the
 fictitious charges on O atoms in water molecules.  Thus it is
-typically best in an efficiency sense to use a LJ cutoff &gt;= Coulomb
+typically best in an efficiency sense to use a LJ cutoff >= Coulomb
 cutoff + 2*(OM distance), to shrink the size of the neighbor list.
 This leads to slightly larger cost for the long-range calculation, so
 you can test the trade-off for your model.  The OM distance and the LJ
-and Coulombic cutoffs are set in the <a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/tip4p/long</em></a> command.</p>
-<p>Wikipedia also has a nice article on <a class="reference external" href="http://en.wikipedia.org/wiki/Water_model">water models</a>.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="spc-water-model">
-<span id="howto-9"></span><h2>6.9. SPC water model<a class="headerlink" href="#spc-water-model" title="Permalink to this headline">¶</a></h2>
-<p>The SPC water model specifies a 3-site rigid water molecule with
+and Coulombic cutoffs are set in the <A HREF = "pair_lj.html">pair_style
+lj/cut/tip4p/long</A> command.
+</P>
+<P>Wikipedia also has a nice article on <A HREF = "http://en.wikipedia.org/wiki/Water_model">water
+models</A>.
+</P>
+<HR>
+
+<A NAME = "howto_9"></A><H4>6.9 SPC water model 
+</H4>
+<P>The SPC water model specifies a 3-site rigid water molecule with
 charges and Lennard-Jones parameters assigned to each of the 3 atoms.
-In LAMMPS the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command can be used to hold
+In LAMMPS the <A HREF = "fix_shake.html">fix shake</A> command can be used to hold
 the two O-H bonds and the H-O-H angle rigid.  A bond style of
-<em>harmonic</em> and an angle style of <em>harmonic</em> or <em>charmm</em> should also be
-used.</p>
-<p>These are the additional parameters (in real units) to set for O and H
-atoms and the water molecule to run a rigid SPC model.</p>
-<div class="line-block">
-<div class="line">O mass = 15.9994</div>
-<div class="line">H mass = 1.008</div>
-<div class="line">O charge = -0.820</div>
-<div class="line">H charge = 0.410</div>
-<div class="line">LJ epsilon of OO = 0.1553</div>
-<div class="line">LJ sigma of OO = 3.166</div>
-<div class="line">LJ epsilon, sigma of OH, HH = 0.0</div>
-<div class="line">r0 of OH bond = 1.0</div>
-<div class="line">theta of HOH angle = 109.47</div>
-<div class="line"><br /></div>
-</div>
-<p>Note that as originally proposed, the SPC model was run with a 9
+<I>harmonic</I> and an angle style of <I>harmonic</I> or <I>charmm</I> should also be
+used.
+</P>
+<P>These are the additional parameters (in real units) to set for O and H
+atoms and the water molecule to run a rigid SPC model.
+</P>
+<P>O mass = 15.9994<BR>
+H mass = 1.008<BR>
+O charge = -0.820<BR>
+H charge = 0.410<BR>
+LJ epsilon of OO = 0.1553<BR>
+LJ sigma of OO = 3.166<BR>
+LJ epsilon, sigma of OH, HH = 0.0<BR>
+r0 of OH bond = 1.0<BR>
+theta of HOH angle = 109.47 <BR>
+</P>
+<P>Note that as originally proposed, the SPC model was run with a 9
 Angstrom cutoff for both LJ and Coulommbic terms.  It can also be used
 with long-range Coulombics (Ewald or PPPM in LAMMPS), without changing
 any of the parameters above, though it becomes a different model in
-that mode of usage.</p>
-<p>The SPC/E (extended) water model is the same, except
-the partial charge assignemnts change:</p>
-<div class="line-block">
-<div class="line">O charge = -0.8476</div>
-<div class="line">H charge = 0.4238</div>
-<div class="line"><br /></div>
-</div>
-<p>See the <a class="reference internal" href="fix_temp_berendsen.html#berendsen"><span>(Berendsen)</span></a> reference for more details on both
-the SPC and SPC/E models.</p>
-<p>Wikipedia also has a nice article on <a class="reference external" href="http://en.wikipedia.org/wiki/Water_model">water models</a>.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="coupling-lammps-to-other-codes">
-<span id="howto-10"></span><h2>6.10. Coupling LAMMPS to other codes<a class="headerlink" href="#coupling-lammps-to-other-codes" title="Permalink to this headline">¶</a></h2>
-<p>LAMMPS is designed to allow it to be coupled to other codes.  For
+that mode of usage.
+</P>
+<P>The SPC/E (extended) water model is the same, except
+the partial charge assignemnts change:
+</P>
+<P>O charge = -0.8476<BR>
+H charge = 0.4238 <BR>
+</P>
+<P>See the <A HREF = "#Berendsen">(Berendsen)</A> reference for more details on both
+the SPC and SPC/E models.
+</P>
+<P>Wikipedia also has a nice article on <A HREF = "http://en.wikipedia.org/wiki/Water_model">water
+models</A>.
+</P>
+<HR>
+
+<A NAME = "howto_10"></A><H4>6.10 Coupling LAMMPS to other codes 
+</H4>
+<P>LAMMPS is designed to allow it to be coupled to other codes.  For
 example, a quantum mechanics code might compute forces on a subset of
 atoms and pass those forces to LAMMPS.  Or a continuum finite element
 (FE) simulation might use atom positions as boundary conditions on FE
 nodal points, compute a FE solution, and return interpolated forces on
-MD atoms.</p>
-<p>LAMMPS can be coupled to other codes in at least 3 ways.  Each has
-advantages and disadvantages, which you&#8217;ll have to think about in the
-context of your application.</p>
-<p>(1) Define a new <a class="reference internal" href="fix.html"><em>fix</em></a> command that calls the other code.  In
+MD atoms.
+</P>
+<P>LAMMPS can be coupled to other codes in at least 3 ways.  Each has
+advantages and disadvantages, which you'll have to think about in the
+context of your application.
+</P>
+<P>(1) Define a new <A HREF = "fix.html">fix</A> command that calls the other code.  In
 this scenario, LAMMPS is the driver code.  During its timestepping,
 the fix is invoked, and can make library calls to the other code,
 which has been linked to LAMMPS as a library.  This is the way the
-<a class="reference external" href="http://www.rpi.edu/~anderk5/lab">POEMS</a> package that performs constrained rigid-body motion on
+<A HREF = "http://www.rpi.edu/~anderk5/lab">POEMS</A> package that performs constrained rigid-body motion on
 groups of atoms is hooked to LAMMPS.  See the
-<a class="reference internal" href="fix_poems.html"><em>fix_poems</em></a> command for more details.  See <a class="reference internal" href="Section_modify.html"><em>this section</em></a> of the documentation for info on how to add
-a new fix to LAMMPS.</p>
-<p>(2) Define a new LAMMPS command that calls the other code.  This is
+<A HREF = "fix_poems.html">fix_poems</A> command for more details.  See <A HREF = "Section_modify.html">this
+section</A> of the documentation for info on how to add
+a new fix to LAMMPS.
+</P>
+
+
+<P>(2) Define a new LAMMPS command that calls the other code.  This is
 conceptually similar to method (1), but in this case LAMMPS and the
 other code are on a more equal footing.  Note that now the other code
 is not called during the timestepping of a LAMMPS run, but between
 runs.  The LAMMPS input script can be used to alternate LAMMPS runs
 with calls to the other code, invoked via the new command.  The
-<a class="reference internal" href="run.html"><em>run</em></a> command facilitates this with its <em>every</em> option, which
+<A HREF = "run.html">run</A> command facilitates this with its <I>every</I> option, which
 makes it easy to run a few steps, invoke the command, run a few steps,
-invoke the command, etc.</p>
-<p>In this scenario, the other code can be called as a library, as in
+invoke the command, etc.
+</P>
+<P>In this scenario, the other code can be called as a library, as in
 (1), or it could be a stand-alone code, invoked by a system() call
 made by the command (assuming your parallel machine allows one or more
 processors to start up another program).  In the latter case the
 stand-alone code could communicate with LAMMPS thru files that the
-command writes and reads.</p>
-<p>See <a class="reference internal" href="Section_modify.html"><em>Section_modify</em></a> of the documentation for how
-to add a new command to LAMMPS.</p>
-<p>(3) Use LAMMPS as a library called by another code.  In this case the
+command writes and reads.
+</P>
+<P>See <A HREF = "Section_modify.html">Section_modify</A> of the documentation for how
+to add a new command to LAMMPS.
+</P>
+<P>(3) Use LAMMPS as a library called by another code.  In this case the
 other code is the driver and calls LAMMPS as needed.  Or a wrapper
 code could link and call both LAMMPS and another code as libraries.
-Again, the <a class="reference internal" href="run.html"><em>run</em></a> command has options that allow it to be
+Again, the <A HREF = "run.html">run</A> command has options that allow it to be
 invoked with minimal overhead (no setup or clean-up) if you wish to do
-multiple short runs, driven by another program.</p>
-<p>Examples of driver codes that call LAMMPS as a library are included in
+multiple short runs, driven by another program.
+</P>
+<P>Examples of driver codes that call LAMMPS as a library are included in
 the examples/COUPLE directory of the LAMMPS distribution; see
-examples/COUPLE/README for more details:</p>
-<ul class="simple">
-<li>simple: simple driver programs in C++ and C which invoke LAMMPS as a
-library</li>
-<li>lammps_quest: coupling of LAMMPS and <a class="reference external" href="http://dft.sandia.gov/Quest">Quest</a>, to run classical
-MD with quantum forces calculated by a density functional code</li>
-<li>lammps_spparks: coupling of LAMMPS and <a class="reference external" href="http://www.sandia.gov/~sjplimp/spparks.html">SPPARKS</a>, to couple
+examples/COUPLE/README for more details:
+</P>
+<UL><LI>simple: simple driver programs in C++ and C which invoke LAMMPS as a
+library 
+
+<LI>lammps_quest: coupling of LAMMPS and <A HREF = "http://dft.sandia.gov/Quest">Quest</A>, to run classical
+MD with quantum forces calculated by a density functional code 
+
+<LI>lammps_spparks: coupling of LAMMPS and <A HREF = "http://www.sandia.gov/~sjplimp/spparks.html">SPPARKS</A>, to couple
 a kinetic Monte Carlo model for grain growth using MD to calculate
-strain induced across grain boundaries</li>
-</ul>
-<p><a class="reference internal" href="Section_start.html#start-5"><span>This section</span></a> of the documentation
+strain induced across grain boundaries 
+</UL>
+
+
+
+
+<P><A HREF = "Section_start.html#start_5">This section</A> of the documentation
 describes how to build LAMMPS as a library.  Once this is done, you
 can interface with LAMMPS either via C++, C, Fortran, or Python (or
 any other language that supports a vanilla C-like interface).  For
-example, from C++ you could create one (or more) &#8220;instances&#8221; of
+example, from C++ you could create one (or more) "instances" of
 LAMMPS, pass it an input script to process, or execute individual
 commands, all by invoking the correct class methods in LAMMPS.  From C
 or Fortran you can make function calls to do the same things.  See
-<a class="reference internal" href="Section_python.html"><em>Section_python</em></a> of the manual for a description
+<A HREF = "Section_python.html">Section_python</A> of the manual for a description
 of the Python wrapper provided with LAMMPS that operates through the
-LAMMPS library interface.</p>
-<p>The files src/library.cpp and library.h contain the C-style interface
-to LAMMPS.  See <a class="reference internal" href="#howto-19"><span>Section_howto 19</span></a> of the
+LAMMPS library interface.
+</P>
+<P>The files src/library.cpp and library.h contain the C-style interface
+to LAMMPS.  See <A HREF = "Section_howto.html#howto_19">Section_howto 19</A> of the
 manual for a description of the interface and how to extend it for
-your needs.</p>
-<p>Note that the lammps_open() function that creates an instance of
+your needs.
+</P>
+<P>Note that the lammps_open() function that creates an instance of
 LAMMPS takes an MPI communicator as an argument.  This means that
 instance of LAMMPS will run on the set of processors in the
 communicator.  Thus the calling code can run LAMMPS on all or a subset
@@ -849,450 +732,524 @@ alternate between LAMMPS and another code, allowing them both to run
 on all the processors.  Or it might allocate half the processors to
 LAMMPS and half to the other code and run both codes simultaneously
 before syncing them up periodically.  Or it might instantiate multiple
-instances of LAMMPS to perform different calculations.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="visualizing-lammps-snapshots">
-<span id="howto-11"></span><h2>6.11. Visualizing LAMMPS snapshots<a class="headerlink" href="#visualizing-lammps-snapshots" title="Permalink to this headline">¶</a></h2>
-<p>LAMMPS itself does not do visualization, but snapshots from LAMMPS
-simulations can be visualized (and analyzed) in a variety of ways.</p>
-<p>LAMMPS snapshots are created by the <a class="reference internal" href="dump.html"><em>dump</em></a> command which can
+instances of LAMMPS to perform different calculations.
+</P>
+<HR>
+
+<A NAME = "howto_11"></A><H4>6.11 Visualizing LAMMPS snapshots 
+</H4>
+<P>LAMMPS itself does not do visualization, but snapshots from LAMMPS
+simulations can be visualized (and analyzed) in a variety of ways.
+</P>
+<P>LAMMPS snapshots are created by the <A HREF = "dump.html">dump</A> command which can
 create files in several formats.  The native LAMMPS dump format is a
-text file (see &#8220;dump atom&#8221; or &#8220;dump custom&#8221;) which can be visualized
-by the <a class="reference internal" href="Section_tools.html#xmovie"><span>xmovie</span></a> program, included with the
+text file (see "dump atom" or "dump custom") which can be visualized
+by the <A HREF = "Section_tools.html#xmovie">xmovie</A> program, included with the
 LAMMPS package.  This produces simple, fast 2d projections of 3d
 systems, and can be useful for rapid debugging of simulation geometry
-and atom trajectories.</p>
-<p>Several programs included with LAMMPS as auxiliary tools can convert
+and atom trajectories.
+</P>
+<P>Several programs included with LAMMPS as auxiliary tools can convert
 native LAMMPS dump files to other formats.  See the
-<a class="reference internal" href="Section_tools.html"><em>Section_tools</em></a> doc page for details.  The first is
-the <a class="reference internal" href="Section_tools.html#charmm"><span>ch2lmp tool</span></a>, which contains a
+<A HREF = "Section_tools.html">Section_tools</A> doc page for details.  The first is
+the <A HREF = "Section_tools.html#charmm">ch2lmp tool</A>, which contains a
 lammps2pdb Perl script which converts LAMMPS dump files into PDB
-files.  The second is the <a class="reference internal" href="Section_tools.html#arc"><span>lmp2arc tool</span></a> which
-converts LAMMPS dump files into Accelrys&#8217; Insight MD program files.
-The third is the <a class="reference internal" href="Section_tools.html#cfg"><span>lmp2cfg tool</span></a> which converts
+files.  The second is the <A HREF = "Section_tools.html#arc">lmp2arc tool</A> which
+converts LAMMPS dump files into Accelrys' Insight MD program files.
+The third is the <A HREF = "Section_tools.html#cfg">lmp2cfg tool</A> which converts
 LAMMPS dump files into CFG files which can be read into the
-<a class="reference external" href="http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</a> visualizer.</p>
-<p>A Python-based toolkit distributed by our group can read native LAMMPS
+<A HREF = "http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</A> visualizer.
+</P>
+<P>A Python-based toolkit distributed by our group can read native LAMMPS
 dump files, including custom dump files with additional columns of
 user-specified atom information, and convert them to various formats
-or pipe them into visualization software directly.  See the <a class="reference external" href="http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py WWW site</a> for details.  Specifically, Pizza.py can convert
-LAMMPS dump files into PDB, XYZ, <a class="reference external" href="http://www.ensight.com">Ensight</a>, and VTK formats.
+or pipe them into visualization software directly.  See the <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py
+WWW site</A> for details.  Specifically, Pizza.py can convert
+LAMMPS dump files into PDB, XYZ, <A HREF = "http://www.ensight.com">Ensight</A>, and VTK formats.
 Pizza.py can pipe LAMMPS dump files directly into the Raster3d and
 RasMol visualization programs.  Pizza.py has tools that do interactive
 3d OpenGL visualization and one that creates SVG images of dump file
-snapshots.</p>
-<p>LAMMPS can create XYZ files directly (via &#8220;dump xyz&#8221;) which is a
+snapshots.
+</P>
+<P>LAMMPS can create XYZ files directly (via "dump xyz") which is a
 simple text-based file format used by many visualization programs
-including <a class="reference external" href="http://www.ks.uiuc.edu/Research/vmd">VMD</a>.</p>
-<p>LAMMPS can create DCD files directly (via &#8220;dump dcd&#8221;) which can be
-read by <a class="reference external" href="http://www.ks.uiuc.edu/Research/vmd">VMD</a> in conjunction with a CHARMM PSF file.  Using this
+including <A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD</A>.
+</P>
+<P>LAMMPS can create DCD files directly (via "dump dcd") which can be
+read by <A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD</A> in conjunction with a CHARMM PSF file.  Using this
 form of output avoids the need to convert LAMMPS snapshots to PDB
-files.  See the <a class="reference internal" href="dump.html"><em>dump</em></a> command for more information on DCD
-files.</p>
-<p>LAMMPS can create XTC files directly (via &#8220;dump xtc&#8221;) which is GROMACS
-file format which can also be read by <a class="reference external" href="http://www.ks.uiuc.edu/Research/vmd">VMD</a> for visualization.
-See the <a class="reference internal" href="dump.html"><em>dump</em></a> command for more information on XTC files.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="triclinic-non-orthogonal-simulation-boxes">
-<span id="howto-12"></span><h2>6.12. Triclinic (non-orthogonal) simulation boxes<a class="headerlink" href="#triclinic-non-orthogonal-simulation-boxes" title="Permalink to this headline">¶</a></h2>
-<p>By default, LAMMPS uses an orthogonal simulation box to encompass the
-particles.  The <a class="reference internal" href="boundary.html"><em>boundary</em></a> command sets the boundary
+files.  See the <A HREF = "dump.html">dump</A> command for more information on DCD
+files.
+</P>
+<P>LAMMPS can create XTC files directly (via "dump xtc") which is GROMACS
+file format which can also be read by <A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD</A> for visualization.
+See the <A HREF = "dump.html">dump</A> command for more information on XTC files.
+</P>
+
+
+
+
+
+
+
+
+<HR>
+
+<A NAME = "howto_12"></A><H4>6.12 Triclinic (non-orthogonal) simulation boxes 
+</H4>
+<P>By default, LAMMPS uses an orthogonal simulation box to encompass the
+particles.  The <A HREF = "boundary.html">boundary</A> command sets the boundary
 conditions of the box (periodic, non-periodic, etc).  The orthogonal
-box has its &#8220;origin&#8221; at (xlo,ylo,zlo) and is defined by 3 edge vectors
-starting from the origin given by <strong>a</strong> = (xhi-xlo,0,0); <strong>b</strong> =
-(0,yhi-ylo,0); <strong>c</strong> = (0,0,zhi-zlo).  The 6 parameters
+box has its "origin" at (xlo,ylo,zlo) and is defined by 3 edge vectors
+starting from the origin given by <B>a</B> = (xhi-xlo,0,0); <B>b</B> =
+(0,yhi-ylo,0); <B>c</B> = (0,0,zhi-zlo).  The 6 parameters
 (xlo,xhi,ylo,yhi,zlo,zhi) are defined at the time the simulation box
-is created, e.g. by the <a class="reference internal" href="create_box.html"><em>create_box</em></a> or
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+is created, e.g. by the <A HREF = "create_box.html">create_box</A> or
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
 commands.  Additionally, LAMMPS defines box size parameters lx,ly,lz
 where lx = xhi-xlo, and similarly in the y and z dimensions.  The 6
-parameters, as well as lx,ly,lz, can be output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command.</p>
-<p>LAMMPS also allows simulations to be performed in triclinic
+parameters, as well as lx,ly,lz, can be output via the <A HREF = "thermo_style.html">thermo_style
+custom</A> command.
+</P>
+<P>LAMMPS also allows simulations to be performed in triclinic
 (non-orthogonal) simulation boxes shaped as a parallelepiped with
-triclinic symmetry.  The parallelepiped has its &#8220;origin&#8221; at
+triclinic symmetry.  The parallelepiped has its "origin" at
 (xlo,ylo,zlo) and is defined by 3 edge vectors starting from the
-origin given by <strong>a</strong> = (xhi-xlo,0,0); <strong>b</strong> = (xy,yhi-ylo,0); <strong>c</strong> =
-(xz,yz,zhi-zlo).  <em>xy,xz,yz</em> can be 0.0 or positive or negative values
-and are called &#8220;tilt factors&#8221; because they are the amount of
+origin given by <B>a</B> = (xhi-xlo,0,0); <B>b</B> = (xy,yhi-ylo,0); <B>c</B> =
+(xz,yz,zhi-zlo).  <I>xy,xz,yz</I> can be 0.0 or positive or negative values
+and are called "tilt factors" because they are the amount of
 displacement applied to faces of an originally orthogonal box to
 transform it into the parallelepiped.  In LAMMPS the triclinic
-simulation box edge vectors <strong>a</strong>, <strong>b</strong>, and <strong>c</strong> cannot be arbitrary
-vectors.  As indicated, <strong>a</strong> must lie on the positive x axis.  <strong>b</strong> must
-lie in the xy plane, with strictly positive y component. <strong>c</strong> may have
+simulation box edge vectors <B>a</B>, <B>b</B>, and <B>c</B> cannot be arbitrary
+vectors.  As indicated, <B>a</B> must lie on the positive x axis.  <B>b</B> must
+lie in the xy plane, with strictly positive y component. <B>c</B> may have
 any orientation with strictly positive z component.  The requirement
-that <strong>a</strong>, <strong>b</strong>, and <strong>c</strong> have strictly positive x, y, and z components,
-respectively, ensures that <strong>a</strong>, <strong>b</strong>, and <strong>c</strong> form a complete
+that <B>a</B>, <B>b</B>, and <B>c</B> have strictly positive x, y, and z components,
+respectively, ensures that <B>a</B>, <B>b</B>, and <B>c</B> form a complete
 right-handed basis.  These restrictions impose no loss of generality,
 since it is possible to rotate/invert any set of 3 crystal basis
-vectors so that they conform to the restrictions.</p>
-<p>For example, assume that the 3 vectors <strong>A</strong>,**B**,**C** are the edge
+vectors so that they conform to the restrictions.
+</P>
+<P>For example, assume that the 3 vectors <B>A</B>,<B>B</B>,<B>C</B> are the edge
 vectors of a general parallelepiped, where there is no restriction on
-<strong>A</strong>,**B**,**C** other than they form a complete right-handed basis i.e.
-<strong>A</strong> x <strong>B</strong> . <strong>C</strong> &gt; 0.  The equivalent LAMMPS <strong>a</strong>,**b**,**c** are a linear
-rotation of <strong>A</strong>, <strong>B</strong>, and <strong>C</strong> and can be computed as follows:</p>
-<img alt="_images/transform.jpg" class="align-center" src="_images/transform.jpg" />
-<p>where A = <a href="#id71"><span class="problematic" id="id72">|**A**|</span></a> indicates the scalar length of <strong>A</strong>. The ^ hat symbol
-indicates the corresponding unit vector. <em>beta</em> and <em>gamma</em> are angles
-between the vectors described below. Note that by construction,
-<strong>a</strong>, <strong>b</strong>, and <strong>c</strong> have strictly positive x, y, and z components, respectively.
+<B>A</B>,<B>B</B>,<B>C</B> other than they form a complete right-handed basis i.e.
+<B>A</B> x <B>B</B> . <B>C</B> > 0.  The equivalent LAMMPS <B>a</B>,<B>b</B>,<B>c</B> are a linear
+rotation of <B>A</B>, <B>B</B>, and <B>C</B> and can be computed as follows:
+</P>
+<CENTER><IMG SRC = "Eqs/transform.jpg">
+</CENTER>
+<P>where A = |<B>A</B>| indicates the scalar length of <B>A</B>. The ^ hat symbol
+indicates the corresponding unit vector. <I>beta</I> and <I>gamma</I> are angles
+between the vectors described below. Note that by construction, 
+<B>a</B>, <B>b</B>, and <B>c</B> have strictly positive x, y, and z components, respectively.
 If it should happen that
-<strong>A</strong>, <strong>B</strong>, and <strong>C</strong> form a left-handed basis, then the above equations
-are not valid for <strong>c</strong>. In this case, it is necessary
+<B>A</B>, <B>B</B>, and <B>C</B> form a left-handed basis, then the above equations
+are not valid for <B>c</B>. In this case, it is necessary
 to first apply an inversion. This can be achieved
-by interchanging two basis vectors or by changing the sign of one of them.</p>
-<p>For consistency, the same rotation/inversion applied to the basis vectors
-must also be applied to atom positions, velocities,
+by interchanging two basis vectors or by changing the sign of one of them.
+</P>
+<P>For consistency, the same rotation/inversion applied to the basis vectors
+must also be applied to atom positions, velocities, 
 and any other vector quantities.
-This can be conveniently achieved by first converting to
+This can be conveniently achieved by first converting to 
 fractional coordinates in the
 old basis and then converting to distance coordinates in the new basis.
-The transformation is given by the following equation:</p>
-<img alt="_images/rotate.jpg" class="align-center" src="_images/rotate.jpg" />
-<p>where <em>V</em> is the volume of the box, <strong>X</strong> is the original vector quantity and
-<strong>x</strong> is the vector in the LAMMPS basis.</p>
-<p>There is no requirement that a triclinic box be periodic in any
+The transformation is given by the following equation:
+</P>
+<CENTER><IMG SRC = "Eqs/rotate.jpg">
+</CENTER>
+<P>where <I>V</I> is the volume of the box, <B>X</B> is the original vector quantity and 
+<B>x</B> is the vector in the LAMMPS basis. 
+</P>
+<P>There is no requirement that a triclinic box be periodic in any
 dimension, though it typically should be in at least the 2nd dimension
 of the tilt (y in xy) if you want to enforce a shift in periodic
 boundary conditions across that boundary.  Some commands that work
-with triclinic boxes, e.g. the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> and <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> commands, require periodicity or non-shrink-wrap
+with triclinic boxes, e.g. the <A HREF = "fix_deform.html">fix deform</A> and <A HREF = "fix_nh.html">fix
+npt</A> commands, require periodicity or non-shrink-wrap
 boundary conditions in specific dimensions.  See the command doc pages
-for details.</p>
-<p>The 9 parameters (xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz) are defined at the
+for details.
+</P>
+<P>The 9 parameters (xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz) are defined at the
 time the simluation box is created.  This happens in one of 3 ways.
-If the <a class="reference internal" href="create_box.html"><em>create_box</em></a> command is used with a region of
-style <em>prism</em>, then a triclinic box is setup.  See the
-<a class="reference internal" href="region.html"><em>region</em></a> command for details.  If the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command is used to define the simulation
-box, and the header of the data file contains a line with the &#8220;xy xz
-yz&#8221; keyword, then a triclinic box is setup.  See the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command for details.  Finally, if the
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command reads a restart file which
+If the <A HREF = "create_box.html">create_box</A> command is used with a region of
+style <I>prism</I>, then a triclinic box is setup.  See the
+<A HREF = "region.html">region</A> command for details.  If the
+<A HREF = "read_data.html">read_data</A> command is used to define the simulation
+box, and the header of the data file contains a line with the "xy xz
+yz" keyword, then a triclinic box is setup.  See the
+<A HREF = "read_data.html">read_data</A> command for details.  Finally, if the
+<A HREF = "read_restart.html">read_restart</A> command reads a restart file which
 was written from a simulation using a triclinic box, then a triclinic
-box will be setup for the restarted simulation.</p>
-<p>Note that you can define a triclinic box with all 3 tilt factors =
+box will be setup for the restarted simulation.
+</P>
+<P>Note that you can define a triclinic box with all 3 tilt factors =
 0.0, so that it is initially orthogonal.  This is necessary if the box
-will become non-orthogonal, e.g. due to the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> or
-<a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> commands.  Alternatively, you can use the
-<a class="reference internal" href="change_box.html"><em>change_box</em></a> command to convert a simulation box from
-orthogonal to triclinic and vice versa.</p>
-<p>As with orthogonal boxes, LAMMPS defines triclinic box size parameters
+will become non-orthogonal, e.g. due to the <A HREF = "fix_nh.html">fix npt</A> or
+<A HREF = "fix_deform.html">fix deform</A> commands.  Alternatively, you can use the
+<A HREF = "change_box.html">change_box</A> command to convert a simulation box from
+orthogonal to triclinic and vice versa.
+</P>
+<P>As with orthogonal boxes, LAMMPS defines triclinic box size parameters
 lx,ly,lz where lx = xhi-xlo, and similarly in the y and z dimensions.
 The 9 parameters, as well as lx,ly,lz, can be output via the
-<a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command.</p>
-<p>To avoid extremely tilted boxes (which would be computationally
+<A HREF = "thermo_style.html">thermo_style custom</A> command.
+</P>
+<P>To avoid extremely tilted boxes (which would be computationally
 inefficient), LAMMPS normally requires that no tilt factor can skew
 the box more than half the distance of the parallel box length, which
 is the 1st dimension in the tilt factor (x for xz).  This is required
 both when the simulation box is created, e.g. via the
-<a class="reference internal" href="create_box.html"><em>create_box</em></a> or <a class="reference internal" href="read_data.html"><em>read_data</em></a> commands,
+<A HREF = "create_box.html">create_box</A> or <A HREF = "read_data.html">read_data</A> commands,
 as well as when the box shape changes dynamically during a simulation,
-e.g. via the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> or <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>
-commands.</p>
-<p>For example, if xlo = 2 and xhi = 12, then the x box length is 10 and
+e.g. via the <A HREF = "fix_deform.html">fix deform</A> or <A HREF = "fix_nh.html">fix npt</A>
+commands.
+</P>
+<P>For example, if xlo = 2 and xhi = 12, then the x box length is 10 and
 the xy tilt factor must be between -5 and 5.  Similarly, both xz and
 yz must be between -(xhi-xlo)/2 and +(yhi-ylo)/2.  Note that this is
 not a limitation, since if the maximum tilt factor is 5 (as in this
 example), then configurations with tilt = ..., -15, -5, 5, 15, 25,
 ... are geometrically all equivalent.  If the box tilt exceeds this
-limit during a dynamics run (e.g. via the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a>
-command), then the box is &#8220;flipped&#8221; to an equivalent shape with a tilt
-factor within the bounds, so the run can continue.  See the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> doc page for further details.</p>
-<p>One exception to this rule is if the 1st dimension in the tilt
+limit during a dynamics run (e.g. via the <A HREF = "fix_deform.html">fix deform</A>
+command), then the box is "flipped" to an equivalent shape with a tilt
+factor within the bounds, so the run can continue.  See the <A HREF = "fix_deform.html">fix
+deform</A> doc page for further details.
+</P>
+<P>One exception to this rule is if the 1st dimension in the tilt
 factor (x for xy) is non-periodic.  In that case, the limits on the
 tilt factor are not enforced, since flipping the box in that dimension
 does not change the atom positions due to non-periodicity.  In this
 mode, if you tilt the system to extreme angles, the simulation will
-simply become inefficient, due to the highly skewed simulation box.</p>
-<p>The limitation on not creating a simulation box with a tilt factor
+simply become inefficient, due to the highly skewed simulation box.
+</P>
+<P>The limitation on not creating a simulation box with a tilt factor
 skewing the box more than half the distance of the parallel box length
-can be overridden via the <a class="reference internal" href="box.html"><em>box</em></a> command.  Setting the <em>tilt</em>
-keyword to <em>large</em> allows any tilt factors to be specified.</p>
-<p>Box flips that may occur using the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> or
-<a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> commands can be turned off using the <em>flip no</em>
-option with either of the commands.</p>
-<p>Note that if a simulation box has a large tilt factor, LAMMPS will run
+can be overridden via the <A HREF = "box.html">box</A> command.  Setting the <I>tilt</I>
+keyword to <I>large</I> allows any tilt factors to be specified.
+</P>
+<P>Box flips that may occur using the <A HREF = "fix_deform.html">fix deform</A> or
+<A HREF = "fix_nh.html">fix npt</A> commands can be turned off using the <I>flip no</I>
+option with either of the commands.
+</P>
+<P>Note that if a simulation box has a large tilt factor, LAMMPS will run
 less efficiently, due to the large volume of communication needed to
-acquire ghost atoms around a processor&#8217;s irregular-shaped sub-domain.
+acquire ghost atoms around a processor's irregular-shaped sub-domain.
 For extreme values of tilt, LAMMPS may also lose atoms and generate an
-error.</p>
-<p>Triclinic crystal structures are often defined using three lattice
-constants <em>a</em>, <em>b</em>, and <em>c</em>, and three angles <em>alpha</em>, <em>beta</em> and
-<em>gamma</em>. Note that in this nomenclature, the a, b, and c lattice
-constants are the scalar lengths of the edge vectors <strong>a</strong>, <strong>b</strong>, and <strong>c</strong>
+error.
+</P>
+<P>Triclinic crystal structures are often defined using three lattice
+constants <I>a</I>, <I>b</I>, and <I>c</I>, and three angles <I>alpha</I>, <I>beta</I> and
+<I>gamma</I>. Note that in this nomenclature, the a, b, and c lattice
+constants are the scalar lengths of the edge vectors <B>a</B>, <B>b</B>, and <B>c</B>
 defined above.  The relationship between these 6 quantities
 (a,b,c,alpha,beta,gamma) and the LAMMPS box sizes (lx,ly,lz) =
-(xhi-xlo,yhi-ylo,zhi-zlo) and tilt factors (xy,xz,yz) is as follows:</p>
-<img alt="_images/box.jpg" class="align-center" src="_images/box.jpg" />
-<p>The inverse relationship can be written as follows:</p>
-<img alt="_images/box_inverse.jpg" class="align-center" src="_images/box_inverse.jpg" />
-<p>The values of <em>a</em>, <em>b</em>, <em>c</em> , <em>alpha</em>, <em>beta</em> , and <em>gamma</em> can be printed
-out or accessed by computes using the
-<a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> keywords
-<em>cella</em>, <em>cellb</em>, <em>cellc</em>, <em>cellalpha</em>, <em>cellbeta</em>, <em>cellgamma</em>,
-respectively.</p>
-<p>As discussed on the <a class="reference internal" href="dump.html"><em>dump</em></a> command doc page, when the BOX
+(xhi-xlo,yhi-ylo,zhi-zlo) and tilt factors (xy,xz,yz) is as follows:
+</P>
+<CENTER><IMG SRC = "Eqs/box.jpg">
+</CENTER>
+<P>The inverse relationship can be written as follows:
+</P>
+<CENTER><IMG SRC = "Eqs/box_inverse.jpg">
+</CENTER>
+<P>The values of <I>a</I>, <I>b</I>, <I>c</I> , <I>alpha</I>, <I>beta</I> , and <I>gamma</I> can be printed 
+out or accessed by computes using the 
+<A HREF = "thermo_style.html">thermo_style custom</A> keywords 
+<I>cella</I>, <I>cellb</I>, <I>cellc</I>, <I>cellalpha</I>, <I>cellbeta</I>, <I>cellgamma</I>,
+respectively. 
+</P>
+<P>As discussed on the <A HREF = "dump.html">dump</A> command doc page, when the BOX
 BOUNDS for a snapshot is written to a dump file for a triclinic box,
 an orthogonal bounding box which encloses the triclinic simulation box
 is output, along with the 3 tilt factors (xy, xz, yz) of the triclinic
-box, formatted as follows:</p>
-<div class="highlight-python"><div class="highlight"><pre>ITEM: BOX BOUNDS xy xz yz
+box, formatted as follows:
+</P>
+<PRE>ITEM: BOX BOUNDS xy xz yz
 xlo_bound xhi_bound xy
 ylo_bound yhi_bound xz
-zlo_bound zhi_bound yz
-</pre></div>
-</div>
-<p>This bounding box is convenient for many visualization programs and is
+zlo_bound zhi_bound yz 
+</PRE>
+<P>This bounding box is convenient for many visualization programs and is
 calculated from the 9 triclinic box parameters
-(xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz) as follows:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">xlo_bound</span> <span class="o">=</span> <span class="n">xlo</span> <span class="o">+</span> <span class="n">MIN</span><span class="p">(</span><span class="mf">0.0</span><span class="p">,</span><span class="n">xy</span><span class="p">,</span><span class="n">xz</span><span class="p">,</span><span class="n">xy</span><span class="o">+</span><span class="n">xz</span><span class="p">)</span>
-<span class="n">xhi_bound</span> <span class="o">=</span> <span class="n">xhi</span> <span class="o">+</span> <span class="n">MAX</span><span class="p">(</span><span class="mf">0.0</span><span class="p">,</span><span class="n">xy</span><span class="p">,</span><span class="n">xz</span><span class="p">,</span><span class="n">xy</span><span class="o">+</span><span class="n">xz</span><span class="p">)</span>
-<span class="n">ylo_bound</span> <span class="o">=</span> <span class="n">ylo</span> <span class="o">+</span> <span class="n">MIN</span><span class="p">(</span><span class="mf">0.0</span><span class="p">,</span><span class="n">yz</span><span class="p">)</span>
-<span class="n">yhi_bound</span> <span class="o">=</span> <span class="n">yhi</span> <span class="o">+</span> <span class="n">MAX</span><span class="p">(</span><span class="mf">0.0</span><span class="p">,</span><span class="n">yz</span><span class="p">)</span>
-<span class="n">zlo_bound</span> <span class="o">=</span> <span class="n">zlo</span>
-<span class="n">zhi_bound</span> <span class="o">=</span> <span class="n">zhi</span>
-</pre></div>
-</div>
-<p>These formulas can be inverted if you need to convert the bounding box
+(xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz) as follows:
+</P>
+<PRE>xlo_bound = xlo + MIN(0.0,xy,xz,xy+xz)
+xhi_bound = xhi + MAX(0.0,xy,xz,xy+xz)
+ylo_bound = ylo + MIN(0.0,yz)
+yhi_bound = yhi + MAX(0.0,yz)
+zlo_bound = zlo
+zhi_bound = zhi 
+</PRE>
+<P>These formulas can be inverted if you need to convert the bounding box
 back into the triclinic box parameters, e.g. xlo = xlo_bound -
-MIN(0.0,xy,xz,xy+xz).</p>
-<p>One use of triclinic simulation boxes is to model solid-state crystals
-with triclinic symmetry.  The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command can be
+MIN(0.0,xy,xz,xy+xz).
+</P>
+<P>One use of triclinic simulation boxes is to model solid-state crystals
+with triclinic symmetry.  The <A HREF = "lattice.html">lattice</A> command can be
 used with non-orthogonal basis vectors to define a lattice that will
 tile a triclinic simulation box via the
-<a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command.</p>
-<p>A second use is to run Parinello-Rahman dyanamics via the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> command, which will adjust the xy, xz, yz tilt
+<A HREF = "create_atoms.html">create_atoms</A> command.
+</P>
+<P>A second use is to run Parinello-Rahman dyanamics via the <A HREF = "fix_nh.html">fix
+npt</A> command, which will adjust the xy, xz, yz tilt
 factors to compensate for off-diagonal components of the pressure
-tensor.  The analalog for an <a class="reference internal" href="minimize.html"><em>energy minimization</em></a> is
-the <a class="reference internal" href="fix_box_relax.html"><em>fix box/relax</em></a> command.</p>
-<p>A third use is to shear a bulk solid to study the response of the
-material.  The <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> command can be used for
+tensor.  The analalog for an <A HREF = "minimize.html">energy minimization</A> is
+the <A HREF = "fix_box_relax.html">fix box/relax</A> command.
+</P>
+<P>A third use is to shear a bulk solid to study the response of the
+material.  The <A HREF = "fix_deform.html">fix deform</A> command can be used for
 this purpose.  It allows dynamic control of the xy, xz, yz tilt
 factors as a simulation runs.  This is discussed in the next section
-on non-equilibrium MD (NEMD) simulations.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="nemd-simulations">
-<span id="howto-13"></span><h2>6.13. NEMD simulations<a class="headerlink" href="#nemd-simulations" title="Permalink to this headline">¶</a></h2>
-<p>Non-equilibrium molecular dynamics or NEMD simulations are typically
-used to measure a fluid&#8217;s rheological properties such as viscosity.
+on non-equilibrium MD (NEMD) simulations.
+</P>
+<HR>
+
+<A NAME = "howto_13"></A><H4>6.13 NEMD simulations 
+</H4>
+<P>Non-equilibrium molecular dynamics or NEMD simulations are typically
+used to measure a fluid's rheological properties such as viscosity.
 In LAMMPS, such simulations can be performed by first setting up a
-non-orthogonal simulation box (see the preceding Howto section).</p>
-<p>A shear strain can be applied to the simulation box at a desired
-strain rate by using the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> command.  The
-<a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a> command can be used to thermostat
+non-orthogonal simulation box (see the preceding Howto section).
+</P>
+<P>A shear strain can be applied to the simulation box at a desired
+strain rate by using the <A HREF = "fix_deform.html">fix deform</A> command.  The
+<A HREF = "fix_nvt_sllod.html">fix nvt/sllod</A> command can be used to thermostat
 the sheared fluid and integrate the SLLOD equations of motion for the
-system.  Fix nvt/sllod uses <a class="reference internal" href="compute_temp_deform.html"><em>compute temp/deform</em></a> to compute a thermal temperature
+system.  Fix nvt/sllod uses <A HREF = "compute_temp_deform.html">compute
+temp/deform</A> to compute a thermal temperature
 by subtracting out the streaming velocity of the shearing atoms.  The
 velocity profile or other properties of the fluid can be monitored via
-the <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a> command.</p>
-<p>As discussed in the previous section on non-orthogonal simulation
+the <A HREF = "fix_ave_spatial.html">fix ave/spatial</A> command.
+</P>
+<P>As discussed in the previous section on non-orthogonal simulation
 boxes, the amount of tilt or skew that can be applied is limited by
 LAMMPS for computational efficiency to be 1/2 of the parallel box
-length.  However, <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> can continuously strain
-a box by an arbitrary amount.  As discussed in the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> command, when the tilt value reaches a limit,
+length.  However, <A HREF = "fix_deform.html">fix deform</A> can continuously strain
+a box by an arbitrary amount.  As discussed in the <A HREF = "fix_deform.html">fix
+deform</A> command, when the tilt value reaches a limit,
 the box is flipped to the opposite limit which is an equivalent tiling
 of periodic space.  The strain rate can then continue to change as
 before.  In a long NEMD simulation these box re-shaping events may
-occur many times.</p>
-<p>In a NEMD simulation, the &#8220;remap&#8221; option of <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> should be set to &#8220;remap v&#8221;, since that is what
-<a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a> assumes to generate a velocity
-profile consistent with the applied shear strain rate.</p>
-<p>An alternative method for calculating viscosities is provided via the
-<a class="reference internal" href="fix_viscosity.html"><em>fix viscosity</em></a> command.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="finite-size-spherical-and-aspherical-particles">
-<span id="howto-14"></span><h2>6.14. Finite-size spherical and aspherical particles<a class="headerlink" href="#finite-size-spherical-and-aspherical-particles" title="Permalink to this headline">¶</a></h2>
-<p>Typical MD models treat atoms or particles as point masses.  Sometimes
+occur many times.
+</P>
+<P>In a NEMD simulation, the "remap" option of <A HREF = "fix_deform.html">fix
+deform</A> should be set to "remap v", since that is what
+<A HREF = "fix_nvt_sllod.html">fix nvt/sllod</A> assumes to generate a velocity
+profile consistent with the applied shear strain rate.
+</P>
+<P>An alternative method for calculating viscosities is provided via the
+<A HREF = "fix_viscosity.html">fix viscosity</A> command.
+</P>
+<HR>
+
+<A NAME = "howto_14"></A><H4>6.14 Finite-size spherical and aspherical particles 
+</H4>
+<P>Typical MD models treat atoms or particles as point masses.  Sometimes
 it is desirable to have a model with finite-size particles such as
 spheroids or ellipsoids or generalized aspherical bodies.  The
 difference is that such particles have a moment of inertia, rotational
 energy, and angular momentum.  Rotation is induced by torque coming
-from interactions with other particles.</p>
-<p>LAMMPS has several options for running simulations with these kinds of
-particles.  The following aspects are discussed in turn:</p>
-<ul class="simple">
-<li>atom styles</li>
-<li>pair potentials</li>
-<li>time integration</li>
-<li>computes, thermodynamics, and dump output</li>
-<li>rigid bodies composed of finite-size particles</li>
-</ul>
-<p>Example input scripts for these kinds of models are in the body,
+from interactions with other particles.
+</P>
+<P>LAMMPS has several options for running simulations with these kinds of
+particles.  The following aspects are discussed in turn:
+</P>
+<UL><LI>atom styles
+<LI>pair potentials
+<LI>time integration
+<LI>computes, thermodynamics, and dump output
+<LI>rigid bodies composed of finite-size particles 
+</UL>
+<P>Example input scripts for these kinds of models are in the body,
 colloid, dipole, ellipse, line, peri, pour, and tri directories of the
-<a class="reference internal" href="Section_example.html"><em>examples directory</em></a> in the LAMMPS distribution.</p>
-<div class="section" id="atom-styles">
-<h3>6.14.1. Atom styles<a class="headerlink" href="#atom-styles" title="Permalink to this headline">¶</a></h3>
-<p>There are several <a class="reference internal" href="atom_style.html"><em>atom styles</em></a> that allow for
+<A HREF = "Section_example.html">examples directory</A> in the LAMMPS distribution.
+</P>
+<H5>Atom styles 
+</H5>
+<P>There are several <A HREF = "atom_style.html">atom styles</A> that allow for
 definition of finite-size particles: sphere, dipole, ellipsoid, line,
-tri, peri, and body.</p>
-<p>The sphere style defines particles that are spheriods and each
+tri, peri, and body.
+</P>
+<P>The sphere style defines particles that are spheriods and each
 particle can have a unique diameter and mass (or density).  These
 particles store an angular velocity (omega) and can be acted upon by
-torque.  The &#8220;set&#8221; command can be used to modify the diameter and mass
-of individual particles, after then are created.</p>
-<p>The dipole style does not actually define finite-size particles, but
+torque.  The "set" command can be used to modify the diameter and mass
+of individual particles, after then are created.
+</P>
+<P>The dipole style does not actually define finite-size particles, but
 is often used in conjunction with spherical particles, via a command
-like</p>
-<div class="highlight-python"><div class="highlight"><pre>atom_style hybrid sphere dipole
-</pre></div>
-</div>
-<p>This is because when dipoles interact with each other, they induce
+like
+</P>
+<PRE>atom_style hybrid sphere dipole 
+</PRE>
+<P>This is because when dipoles interact with each other, they induce
 torques, and a particle must be finite-size (i.e. have a moment of
-inertia) in order to respond and rotate.  See the <a class="reference internal" href="atom_style.html"><em>atom_style dipole</em></a> command for details.  The &#8220;set&#8221; command can be
+inertia) in order to respond and rotate.  See the <A HREF = "atom_style.html">atom_style
+dipole</A> command for details.  The "set" command can be
 used to modify the orientation and length of the dipole moment of
-individual particles, after then are created.</p>
-<p>The ellipsoid style defines particles that are ellipsoids and thus can
+individual particles, after then are created.
+</P>
+<P>The ellipsoid style defines particles that are ellipsoids and thus can
 be aspherical.  Each particle has a shape, specified by 3 diameters,
 and mass (or density).  These particles store an angular momentum and
 their orientation (quaternion), and can be acted upon by torque.  They
 do not store an angular velocity (omega), which can be in a different
 direction than angular momentum, rather they compute it as needed.
-The &#8220;set&#8221; command can be used to modify the diameter, orientation, and
+The "set" command can be used to modify the diameter, orientation, and
 mass of individual particles, after then are created.  It also has a
-brief explanation of what quaternions are.</p>
-<p>The line style defines line segment particles with two end points and
+brief explanation of what quaternions are.
+</P>
+<P>The line style defines line segment particles with two end points and
 a mass (or density).  They can be used in 2d simulations, and they can
 be joined together to form rigid bodies which represent arbitrary
-polygons.</p>
-<p>The tri style defines triangular particles with three corner points
+polygons.
+</P>
+<P>The tri style defines triangular particles with three corner points
 and a mass (or density).  They can be used in 3d simulations, and they
 can be joined together to form rigid bodies which represent arbitrary
-particles with a triangulated surface.</p>
-<p>The peri style is used with <a class="reference internal" href="pair_peri.html"><em>Peridynamic models</em></a> and
+particles with a triangulated surface.
+</P>
+<P>The peri style is used with <A HREF = "pair_peri.html">Peridynamic models</A> and
 defines particles as having a volume, that is used internally in the
-<a class="reference internal" href="pair_peri.html"><em>pair_style peri</em></a> potentials.</p>
-<p>The body style allows for definition of particles which can represent
+<A HREF = "pair_peri.html">pair_style peri</A> potentials.
+</P>
+<P>The body style allows for definition of particles which can represent
 complex entities, such as surface meshes of discrete points,
 collections of sub-particles, deformable objects, etc.  The body style
-is discussed in more detail on the <a class="reference internal" href="body.html"><em>body</em></a> doc page.</p>
-<p>Note that if one of these atom styles is used (or multiple styles via
-the <a class="reference internal" href="atom_style.html"><em>atom_style hybrid</em></a> command), not all particles in
-the system are required to be finite-size or aspherical.</p>
-<p>For example, in the ellipsoid style, if the 3 shape parameters are set
+is discussed in more detail on the <A HREF = "body.html">body</A> doc page.
+</P>
+<P>Note that if one of these atom styles is used (or multiple styles via
+the <A HREF = "atom_style.html">atom_style hybrid</A> command), not all particles in
+the system are required to be finite-size or aspherical.
+</P>
+<P>For example, in the ellipsoid style, if the 3 shape parameters are set
 to the same value, the particle will be a sphere rather than an
 ellipsoid.  If the 3 shape parameters are all set to 0.0 or if the
 diameter is set to 0.0, it will be a point particle.  In the line or
 tri style, if the lineflag or triflag is specified as 0, then it
-will be a point particle.</p>
-<p>Some of the pair styles used to compute pairwise interactions between
+will be a point particle.
+</P>
+<P>Some of the pair styles used to compute pairwise interactions between
 finite-size particles also compute the correct interaction with point
 particles as well, e.g. the interaction between a point particle and a
 finite-size particle or between two point particles.  If necessary,
-<a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a> can be used to insure the correct
+<A HREF = "pair_hybrid.html">pair_style hybrid</A> can be used to insure the correct
 interactions are computed for the appropriate style of interactions.
 Likewise, using groups to partition particles (ellipsoids versus
 spheres versus point particles) will allow you to use the appropriate
 time integrators and temperature computations for each class of
-particles.  See the doc pages for various commands for details.</p>
-<p>Also note that for <a class="reference internal" href="dimension.html"><em>2d simulations</em></a>, atom styles sphere
+particles.  See the doc pages for various commands for details.
+</P>
+<P>Also note that for <A HREF = "dimension.html">2d simulations</A>, atom styles sphere
 and ellipsoid still use 3d particles, rather than as circular disks or
 ellipses.  This means they have the same moment of inertia as the 3d
 object.  When temperature is computed, the correct degrees of freedom
-are used for rotation in a 2d versus 3d system.</p>
-</div>
-<div class="section" id="pair-potentials">
-<h3>6.14.2. Pair potentials<a class="headerlink" href="#pair-potentials" title="Permalink to this headline">¶</a></h3>
-<p>When a system with finite-size particles is defined, the particles
+are used for rotation in a 2d versus 3d system.
+</P>
+<H5>Pair potentials 
+</H5>
+<P>When a system with finite-size particles is defined, the particles
 will only rotate and experience torque if the force field computes
-such interactions.  These are the various <a class="reference internal" href="pair_style.html"><em>pair styles</em></a> that generate torque:</p>
-<ul class="simple">
-<li><a class="reference internal" href="pair_gran.html"><em>pair_style gran/history</em></a></li>
-<li><a class="reference internal" href="pair_gran.html"><em>pair_style gran/hertzian</em></a></li>
-<li><a class="reference internal" href="pair_gran.html"><em>pair_style gran/no_history</em></a></li>
-<li><a class="reference internal" href="pair_dipole.html"><em>pair_style dipole/cut</em></a></li>
-<li><a class="reference internal" href="pair_gayberne.html"><em>pair_style gayberne</em></a></li>
-<li><a class="reference internal" href="pair_resquared.html"><em>pair_style resquared</em></a></li>
-<li><a class="reference internal" href="pair_brownian.html"><em>pair_style brownian</em></a></li>
-<li><a class="reference internal" href="pair_lubricate.html"><em>pair_style lubricate</em></a></li>
-<li><a class="reference internal" href="pair_line_lj.html"><em>pair_style line/lj</em></a></li>
-<li><a class="reference internal" href="pair_tri_lj.html"><em>pair_style tri/lj</em></a></li>
-<li><a class="reference internal" href="pair_body.html"><em>pair_style body</em></a></li>
-</ul>
-<p>The granular pair styles are used with spherical particles.  The
+such interactions.  These are the various <A HREF = "pair_style.html">pair
+styles</A> that generate torque:
+</P>
+<UL><LI><A HREF = "pair_gran.html">pair_style gran/history</A>
+<LI><A HREF = "pair_gran.html">pair_style gran/hertzian</A>
+<LI><A HREF = "pair_gran.html">pair_style gran/no_history</A>
+<LI><A HREF = "pair_dipole.html">pair_style dipole/cut</A>
+<LI><A HREF = "pair_gayberne.html">pair_style gayberne</A>
+<LI><A HREF = "pair_resquared.html">pair_style resquared</A>
+<LI><A HREF = "pair_brownian.html">pair_style brownian</A>
+<LI><A HREF = "pair_lubricate.html">pair_style lubricate</A>
+<LI><A HREF = "pair_line_lj.html">pair_style line/lj</A>
+<LI><A HREF = "pair_tri_lj.html">pair_style tri/lj</A>
+<LI><A HREF = "pair_body.html">pair_style body</A> 
+</UL>
+<P>The granular pair styles are used with spherical particles.  The
 dipole pair style is used with the dipole atom style, which could be
 applied to spherical or ellipsoidal particles.  The GayBerne and
 REsquared potentials require ellipsoidal particles, though they will
 also work if the 3 shape parameters are the same (a sphere).  The
 Brownian and lubrication potentials are used with spherical particles.
 The line, tri, and body potentials are used with line segment,
-triangular, and body particles respectively.</p>
-</div>
-<div class="section" id="time-integration">
-<h3>6.14.3. Time integration<a class="headerlink" href="#time-integration" title="Permalink to this headline">¶</a></h3>
-<p>There are several fixes that perform time integration on finite-size
+triangular, and body particles respectively.
+</P>
+<H5>Time integration 
+</H5>
+<P>There are several fixes that perform time integration on finite-size
 spherical particles, meaning the integrators update the rotational
-orientation and angular velocity or angular momentum of the particles:</p>
-<ul class="simple">
-<li><a class="reference internal" href="fix_nve_sphere.html"><em>fix nve/sphere</em></a></li>
-<li><a class="reference internal" href="fix_nvt_sphere.html"><em>fix nvt/sphere</em></a></li>
-<li><a class="reference internal" href="fix_npt_sphere.html"><em>fix npt/sphere</em></a></li>
-</ul>
-<p>Likewise, there are 3 fixes that perform time integration on
-ellipsoidal particles:</p>
-<ul class="simple">
-<li><a class="reference internal" href="fix_nve_asphere.html"><em>fix nve/asphere</em></a></li>
-<li><a class="reference internal" href="fix_nvt_asphere.html"><em>fix nvt/asphere</em></a></li>
-<li><a class="reference internal" href="fix_npt_asphere.html"><em>fix npt/asphere</em></a></li>
-</ul>
-<p>The advantage of these fixes is that those which thermostat the
+orientation and angular velocity or angular momentum of the particles:
+</P>
+<UL><LI><A HREF = "fix_nve_sphere.html">fix nve/sphere</A>
+<LI><A HREF = "fix_nvt_sphere.html">fix nvt/sphere</A>
+<LI><A HREF = "fix_npt_sphere.html">fix npt/sphere</A> 
+</UL>
+<P>Likewise, there are 3 fixes that perform time integration on
+ellipsoidal particles:
+</P>
+<UL><LI><A HREF = "fix_nve_asphere.html">fix nve/asphere</A>
+<LI><A HREF = "fix_nvt_asphere.html">fix nvt/asphere</A>
+<LI><A HREF = "fix_npt_asphere.html">fix npt/asphere</A> 
+</UL>
+<P>The advantage of these fixes is that those which thermostat the
 particles include the rotational degrees of freedom in the temperature
-calculation and thermostatting.  The <a class="reference external" href="fix_langevin">fix langevin</a>
-command can also be used with its <em>omgea</em> or <em>angmom</em> options to
+calculation and thermostatting.  The <A HREF = "fix_langevin">fix langevin</A>
+command can also be used with its <I>omgea</I> or <I>angmom</I> options to
 thermostat the rotational degrees of freedom for spherical or
 ellipsoidal particles.  Other thermostatting fixes only operate on the
-translational kinetic energy of finite-size particles.</p>
-<p>These fixes perform constant NVE time integration on line segment,
-triangular, and body particles:</p>
-<ul class="simple">
-<li><a class="reference internal" href="fix_nve_line.html"><em>fix nve/line</em></a></li>
-<li><a class="reference internal" href="fix_nve_tri.html"><em>fix nve/tri</em></a></li>
-<li><a class="reference internal" href="fix_nve_body.html"><em>fix nve/body</em></a></li>
-</ul>
-<p>Note that for mixtures of point and finite-size particles, these
-integration fixes can only be used with <a class="reference internal" href="group.html"><em>groups</em></a> which
-contain finite-size particles.</p>
-</div>
-<div class="section" id="computes-thermodynamics-and-dump-output">
-<h3>6.14.4. Computes, thermodynamics, and dump output<a class="headerlink" href="#computes-thermodynamics-and-dump-output" title="Permalink to this headline">¶</a></h3>
-<p>There are several computes that calculate the temperature or
-rotational energy of spherical or ellipsoidal particles:</p>
-<ul class="simple">
-<li><a class="reference internal" href="compute_temp_sphere.html"><em>compute temp/sphere</em></a></li>
-<li><a class="reference internal" href="compute_temp_asphere.html"><em>compute temp/asphere</em></a></li>
-<li><a class="reference internal" href="compute_erotate_sphere.html"><em>compute erotate/sphere</em></a></li>
-<li><a class="reference internal" href="compute_erotate_asphere.html"><em>compute erotate/asphere</em></a></li>
-</ul>
-<p>These include rotational degrees of freedom in their computation.  If
+translational kinetic energy of finite-size particles.
+</P>
+<P>These fixes perform constant NVE time integration on line segment,
+triangular, and body particles:
+</P>
+<UL><LI><A HREF = "fix_nve_line.html">fix nve/line</A>
+<LI><A HREF = "fix_nve_tri.html">fix nve/tri</A>
+<LI><A HREF = "fix_nve_body.html">fix nve/body</A> 
+</UL>
+<P>Note that for mixtures of point and finite-size particles, these
+integration fixes can only be used with <A HREF = "group.html">groups</A> which
+contain finite-size particles.
+</P>
+<H5>Computes, thermodynamics, and dump output 
+</H5>
+<P>There are several computes that calculate the temperature or
+rotational energy of spherical or ellipsoidal particles:
+</P>
+<UL><LI><A HREF = "compute_temp_sphere.html">compute temp/sphere</A>
+<LI><A HREF = "compute_temp_asphere.html">compute temp/asphere</A>
+<LI><A HREF = "compute_erotate_sphere.html">compute erotate/sphere</A>
+<LI><A HREF = "compute_erotate_asphere.html">compute erotate/asphere</A> 
+</UL>
+<P>These include rotational degrees of freedom in their computation.  If
 you wish the thermodynamic output of temperature or pressure to use
 one of these computes (e.g. for a system entirely composed of
 finite-size particles), then the compute can be defined and the
-<a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a> command used.  Note that by default
+<A HREF = "thermo_modify.html">thermo_modify</A> command used.  Note that by default
 thermodynamic quantities will be calculated with a temperature that
 only includes translational degrees of freedom.  See the
-<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command for details.</p>
-<p>These commands can be used to output various attributes of finite-size
-particles:</p>
-<ul class="simple">
-<li><a class="reference internal" href="dump.html"><em>dump custom</em></a></li>
-<li><a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a></li>
-<li><a class="reference internal" href="dump.html"><em>dump local</em></a></li>
-<li><a class="reference internal" href="compute_body_local.html"><em>compute body/local</em></a></li>
-</ul>
-<p>Attributes include the dipole moment, the angular velocity, the
+<A HREF = "thermo_style.html">thermo_style</A> command for details.
+</P>
+<P>These commands can be used to output various attributes of finite-size
+particles:
+</P>
+<UL><LI><A HREF = "dump.html">dump custom</A>
+<LI><A HREF = "compute_property_atom.html">compute property/atom</A>
+<LI><A HREF = "dump.html">dump local</A>
+<LI><A HREF = "compute_body_local.html">compute body/local</A> 
+</UL>
+<P>Attributes include the dipole moment, the angular velocity, the
 angular momentum, the quaternion, the torque, the end-point and
 corner-point coordinates (for line and tri particles), and
-sub-particle attributes of body particles.</p>
-</div>
-<div class="section" id="rigid-bodies-composed-of-finite-size-particles">
-<h3>6.14.5. Rigid bodies composed of finite-size particles<a class="headerlink" href="#rigid-bodies-composed-of-finite-size-particles" title="Permalink to this headline">¶</a></h3>
-<p>The <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> command treats a collection of
+sub-particle attributes of body particles.
+</P>
+<H5>Rigid bodies composed of finite-size particles 
+</H5>
+<P>The <A HREF = "fix_rigid.html">fix rigid</A> command treats a collection of
 particles as a rigid body, computes its inertia tensor, sums the total
 force and torque on the rigid body each timestep due to forces on its
-constituent particles, and integrates the motion of the rigid body.</p>
-<p>If any of the constituent particles of a rigid body are finite-size
+constituent particles, and integrates the motion of the rigid body.
+</P>
+<P>If any of the constituent particles of a rigid body are finite-size
 particles (spheres or ellipsoids or line segments or triangles), then
 their contribution to the inertia tensor of the body is different than
 if they were point particles.  This means the rotational dynamics of
@@ -1301,265 +1258,290 @@ different if the dimer consists of two point masses versus two
 spheroids, even if the two particles have the same mass.  Finite-size
 particles that experience torque due to their interaction with other
 particles will also impart that torque to a rigid body they are part
-of.</p>
-<p>See the &#8220;fix rigid&#8221; command for example of complex rigid-body models
-it is possible to define in LAMMPS.</p>
-<p>Note that the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command can also be used to
+of.
+</P>
+<P>See the "fix rigid" command for example of complex rigid-body models
+it is possible to define in LAMMPS.
+</P>
+<P>Note that the <A HREF = "fix_shake.html">fix shake</A> command can also be used to
 treat 2, 3, or 4 particles as a rigid body, but it always assumes the
-particles are point masses.</p>
-<p>Also note that body particles cannot be modeled with the <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> command.  Body particles are treated by LAMMPS
+particles are point masses.
+</P>
+<P>Also note that body particles cannot be modeled with the <A HREF = "fix_rigid.html">fix
+rigid</A> command.  Body particles are treated by LAMMPS
 as single particles, though they can store internal state, such as a
 list of sub-particles.  Individual body partices are typically treated
-as rigid bodies, and their motion integrated with a command like <a class="reference internal" href="fix_nve_body.html"><em>fix nve/body</em></a>.  Interactions between pairs of body
-particles are computed via a command like <a class="reference internal" href="pair_body.html"><em>pair_style body</em></a>.</p>
-<hr class="docutils" />
-</div>
-</div>
-<div class="section" id="output-from-lammps-thermo-dumps-computes-fixes-variables">
-<span id="howto-15"></span><h2>6.15. Output from LAMMPS (thermo, dumps, computes, fixes, variables)<a class="headerlink" href="#output-from-lammps-thermo-dumps-computes-fixes-variables" title="Permalink to this headline">¶</a></h2>
-<p>There are four basic kinds of LAMMPS output:</p>
-<ul class="simple">
-<li><a class="reference internal" href="thermo_style.html"><em>Thermodynamic output</em></a>, which is a list
-of quantities printed every few timesteps to the screen and logfile.</li>
-<li><a class="reference internal" href="dump.html"><em>Dump files</em></a>, which contain snapshots of atoms and various
-per-atom values and are written at a specified frequency.</li>
-<li>Certain fixes can output user-specified quantities to files: <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> for time averaging, <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a> for spatial averaging, and <a class="reference internal" href="fix_print.html"><em>fix print</em></a> for single-line output of
-<a class="reference internal" href="variable.html"><em>variables</em></a>.  Fix print can also output to the
-screen.</li>
-<li><a class="reference internal" href="restart.html"><em>Restart files</em></a>.</li>
-</ul>
-<p>A simulation prints one set of thermodynamic output and (optionally)
+as rigid bodies, and their motion integrated with a command like <A HREF = "fix_nve_body.html">fix
+nve/body</A>.  Interactions between pairs of body
+particles are computed via a command like <A HREF = "pair_body.html">pair_style
+body</A>.
+</P>
+<HR>
+
+<A NAME = "howto_15"></A><H4>6.15 Output from LAMMPS (thermo, dumps, computes, fixes, variables) 
+</H4>
+<P>There are four basic kinds of LAMMPS output:
+</P>
+<UL><LI><A HREF = "thermo_style.html">Thermodynamic output</A>, which is a list
+of quantities printed every few timesteps to the screen and logfile. 
+
+<LI><A HREF = "dump.html">Dump files</A>, which contain snapshots of atoms and various
+per-atom values and are written at a specified frequency. 
+
+<LI>Certain fixes can output user-specified quantities to files: <A HREF = "fix_ave_time.html">fix
+ave/time</A> for time averaging, <A HREF = "fix_ave_spatial.html">fix
+ave/spatial</A> for spatial averaging, and <A HREF = "fix_print.html">fix
+print</A> for single-line output of
+<A HREF = "variable.html">variables</A>.  Fix print can also output to the
+screen. 
+
+<LI><A HREF = "restart.html">Restart files</A>. 
+</UL>
+<P>A simulation prints one set of thermodynamic output and (optionally)
 restart files.  It can generate any number of dump files and fix
-output files, depending on what <a class="reference internal" href="dump.html"><em>dump</em></a> and <a class="reference internal" href="fix.html"><em>fix</em></a>
-commands you specify.</p>
-<p>As discussed below, LAMMPS gives you a variety of ways to determine
+output files, depending on what <A HREF = "dump.html">dump</A> and <A HREF = "fix.html">fix</A>
+commands you specify.
+</P>
+<P>As discussed below, LAMMPS gives you a variety of ways to determine
 what quantities are computed and printed when the thermodynamics,
 dump, or fix commands listed above perform output.  Throughout this
-discussion, note that users can also <a class="reference internal" href="Section_modify.html"><em>add their own computes and fixes to LAMMPS</em></a> which can then generate values that can
-then be output with these commands.</p>
-<p>The following sub-sections discuss different LAMMPS command related
-to output and the kind of data they operate on and produce:</p>
-<ul class="simple">
-<li><a class="reference internal" href="#global"><span>Global/per-atom/local data</span></a></li>
-<li><a class="reference internal" href="#scalar"><span>Scalar/vector/array data</span></a></li>
-<li><a class="reference internal" href="#thermo"><span>Thermodynamic output</span></a></li>
-<li><a class="reference internal" href="#dump"><span>Dump file output</span></a></li>
-<li><span class="xref std std-ref">Fixes that write output files</span></li>
-<li><a class="reference internal" href="#computeoutput"><span>Computes that process output quantities</span></a></li>
-<li><span class="xref std std-ref">Fixes that process output quantities</span></li>
-<li><a class="reference internal" href="#compute"><span>Computes that generate values to output</span></a></li>
-<li><a class="reference internal" href="#fix"><span>Fixes that generate values to output</span></a></li>
-<li><a class="reference internal" href="#variable"><span>Variables that generate values to output</span></a></li>
-<li><a class="reference internal" href="#table"><span>Summary table of output options and data flow between commands</span></a></li>
-</ul>
-<div class="section" id="global-per-atom-local-data">
-<span id="global"></span><h3>6.15.1. Global/per-atom/local data<a class="headerlink" href="#global-per-atom-local-data" title="Permalink to this headline">¶</a></h3>
-<p>Various output-related commands work with three different styles of
+discussion, note that users can also <A HREF = "Section_modify.html">add their own computes and fixes
+to LAMMPS</A> which can then generate values that can
+then be output with these commands.
+</P>
+<P>The following sub-sections discuss different LAMMPS command related
+to output and the kind of data they operate on and produce:
+</P>
+<UL><LI><A HREF = "#global">Global/per-atom/local data</A>
+<LI><A HREF = "#scalar">Scalar/vector/array data</A>
+<LI><A HREF = "#thermo">Thermodynamic output</A>
+<LI><A HREF = "#dump">Dump file output</A>
+<LI><A HREF = "#fixoutput">Fixes that write output files</A>
+<LI><A HREF = "#computeoutput">Computes that process output quantities</A>
+<LI><A HREF = "#fixoutput">Fixes that process output quantities</A>
+<LI><A HREF = "#compute">Computes that generate values to output</A>
+<LI><A HREF = "#fix">Fixes that generate values to output</A>
+<LI><A HREF = "#variable">Variables that generate values to output</A>
+<LI><A HREF = "#table">Summary table of output options and data flow between commands</A> 
+</UL>
+<H5><A NAME = "global"></A>Global/per-atom/local data 
+</H5>
+<P>Various output-related commands work with three different styles of
 data: global, per-atom, or local.  A global datum is one or more
 system-wide values, e.g. the temperature of the system.  A per-atom
 datum is one or more values per atom, e.g. the kinetic energy of each
 atom.  Local datums are calculated by each processor based on the
 atoms it owns, but there may be zero or more per atom, e.g. a list of
-bond distances.</p>
-</div>
-<div class="section" id="scalar-vector-array-data">
-<span id="scalar"></span><h3>6.15.2. Scalar/vector/array data<a class="headerlink" href="#scalar-vector-array-data" title="Permalink to this headline">¶</a></h3>
-<p>Global, per-atom, and local datums can each come in three kinds: a
+bond distances.
+</P>
+<H5><A NAME = "scalar"></A>Scalar/vector/array data 
+</H5>
+<P>Global, per-atom, and local datums can each come in three kinds: a
 single scalar value, a vector of values, or a 2d array of values.  The
-doc page for a &#8220;compute&#8221; or &#8220;fix&#8221; or &#8220;variable&#8221; that generates data
+doc page for a "compute" or "fix" or "variable" that generates data
 will specify both the style and kind of data it produces, e.g. a
-per-atom vector.</p>
-<p>When a quantity is accessed, as in many of the output commands
+per-atom vector.
+</P>
+<P>When a quantity is accessed, as in many of the output commands
 discussed below, it can be referenced via the following bracket
 notation, where ID in this case is the ID of a compute.  The leading
-&#8220;<a href="#id73"><span class="problematic" id="id74">c_</span></a>&#8221; would be replaced by &#8220;<a href="#id75"><span class="problematic" id="id76">f_</span></a>&#8221; for a fix, or &#8220;<a href="#id77"><span class="problematic" id="id78">v_</span></a>&#8221; for a variable:</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="21%" />
-<col width="79%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>c_ID</td>
-<td>entire scalar, vector, or array</td>
-</tr>
-<tr class="row-even"><td>c_ID[I]</td>
-<td>one element of vector, one column of array</td>
-</tr>
-<tr class="row-odd"><td>c_ID[I][J]</td>
-<td>one element of array</td>
-</tr>
-</tbody>
-</table>
-<p>In other words, using one bracket reduces the dimension of the data
-once (vector -&gt; scalar, array -&gt; vector).  Using two brackets reduces
-the dimension twice (array -&gt; scalar).  Thus a command that uses
+"c_" would be replaced by "f_" for a fix, or "v_" for a variable:
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >c_ID </TD><TD > entire scalar, vector, or array</TD></TR>
+<TR><TD >c_ID[I] </TD><TD > one element of vector, one column of array</TD></TR>
+<TR><TD >c_ID[I][J] </TD><TD > one element of array 
+</TD></TR></TABLE></DIV>
+
+<P>In other words, using one bracket reduces the dimension of the data
+once (vector -> scalar, array -> vector).  Using two brackets reduces
+the dimension twice (array -> scalar).  Thus a command that uses
 scalar values as input can typically also process elements of a vector
-or array.</p>
-</div>
-<div class="section" id="thermodynamic-output">
-<span id="thermo"></span><h3>6.15.3. Thermodynamic output<a class="headerlink" href="#thermodynamic-output" title="Permalink to this headline">¶</a></h3>
-<p>The frequency and format of thermodynamic output is set by the
-<a class="reference internal" href="thermo.html"><em>thermo</em></a>, <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a>, and
-<a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a> commands.  The
-<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command also specifies what values
+or array.
+</P>
+<H5><A NAME = "thermo"></A>Thermodynamic output 
+</H5>
+<P>The frequency and format of thermodynamic output is set by the
+<A HREF = "thermo.html">thermo</A>, <A HREF = "thermo_style.html">thermo_style</A>, and
+<A HREF = "thermo_modify.html">thermo_modify</A> commands.  The
+<A HREF = "thermo_style.html">thermo_style</A> command also specifies what values
 are calculated and written out.  Pre-defined keywords can be specified
 (e.g. press, etotal, etc).  Three additional kinds of keywords can
-also be specified (c_ID, f_ID, v_name), where a <a class="reference internal" href="compute.html"><em>compute</em></a>
-or <a class="reference internal" href="fix.html"><em>fix</em></a> or <a class="reference internal" href="variable.html"><em>variable</em></a> provides the value to be
+also be specified (c_ID, f_ID, v_name), where a <A HREF = "compute.html">compute</A>
+or <A HREF = "fix.html">fix</A> or <A HREF = "variable.html">variable</A> provides the value to be
 output.  In each case, the compute, fix, or variable must generate
-global values for input to the <a class="reference internal" href="dump.html"><em>thermo_style custom</em></a>
-command.</p>
-<p>Note that thermodynamic output values can be &#8220;extensive&#8221; or
-&#8220;intensive&#8221;.  The former scale with the number of atoms in the system
+global values for input to the <A HREF = "dump.html">thermo_style custom</A>
+command.
+</P>
+<P>Note that thermodynamic output values can be "extensive" or
+"intensive".  The former scale with the number of atoms in the system
 (e.g. total energy), the latter do not (e.g. temperature).  The
-setting for <a class="reference internal" href="thermo_modify.html"><em>thermo_modify norm</em></a> determines whether
+setting for <A HREF = "thermo_modify.html">thermo_modify norm</A> determines whether
 extensive quantities are normalized or not.  Computes and fixes
 produce either extensive or intensive values; see their individual doc
-pages for details.  <a class="reference internal" href="variable.html"><em>Equal-style variables</em></a> produce only
-intensive values; you can include a division by &#8220;natoms&#8221; in the
+pages for details.  <A HREF = "variable.html">Equal-style variables</A> produce only
+intensive values; you can include a division by "natoms" in the
 formula if desired, to make an extensive calculation produce an
-intensive result.</p>
-</div>
-<div class="section" id="dump-file-output">
-<span id="dump"></span><h3>6.15.4. Dump file output<a class="headerlink" href="#dump-file-output" title="Permalink to this headline">¶</a></h3>
-<p>Dump file output is specified by the <a class="reference internal" href="dump.html"><em>dump</em></a> and
-<a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> commands.  There are several
-pre-defined formats (dump atom, dump xtc, etc).</p>
-<p>There is also a <a class="reference internal" href="dump.html"><em>dump custom</em></a> format where the user
+intensive result.
+</P>
+<H5><A NAME = "dump"></A>Dump file output 
+</H5>
+<P>Dump file output is specified by the <A HREF = "dump.html">dump</A> and
+<A HREF = "dump_modify.html">dump_modify</A> commands.  There are several
+pre-defined formats (dump atom, dump xtc, etc).
+</P>
+<P>There is also a <A HREF = "dump.html">dump custom</A> format where the user
 specifies what values are output with each atom.  Pre-defined atom
 attributes can be specified (id, x, fx, etc).  Three additional kinds
 of keywords can also be specified (c_ID, f_ID, v_name), where a
-<a class="reference internal" href="compute.html"><em>compute</em></a> or <a class="reference internal" href="fix.html"><em>fix</em></a> or <a class="reference internal" href="variable.html"><em>variable</em></a>
+<A HREF = "compute.html">compute</A> or <A HREF = "fix.html">fix</A> or <A HREF = "variable.html">variable</A>
 provides the values to be output.  In each case, the compute, fix, or
-variable must generate per-atom values for input to the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command.</p>
-<p>There is also a <a class="reference internal" href="dump.html"><em>dump local</em></a> format where the user specifies
+variable must generate per-atom values for input to the <A HREF = "dump.html">dump
+custom</A> command.
+</P>
+<P>There is also a <A HREF = "dump.html">dump local</A> format where the user specifies
 what local values to output.  A pre-defined index keyword can be
 specified to enumuerate the local values.  Two additional kinds of
 keywords can also be specified (c_ID, f_ID), where a
-<a class="reference internal" href="compute.html"><em>compute</em></a> or <a class="reference internal" href="fix.html"><em>fix</em></a> or <a class="reference internal" href="variable.html"><em>variable</em></a>
+<A HREF = "compute.html">compute</A> or <A HREF = "fix.html">fix</A> or <A HREF = "variable.html">variable</A>
 provides the values to be output.  In each case, the compute or fix
-must generate local values for input to the <a class="reference internal" href="dump.html"><em>dump local</em></a>
-command.</p>
-</div>
-<div class="section" id="fixes-that-write-output-files">
-<span id="fixoutput"></span><h3>6.15.5. Fixes that write output files<a class="headerlink" href="#fixes-that-write-output-files" title="Permalink to this headline">¶</a></h3>
-<p>Several fixes take various quantities as input and can write output
-files: <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>, <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>, <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a>,
-<a class="reference internal" href="fix_ave_correlate.html"><em>fix ave/correlate</em></a>, and <a class="reference internal" href="fix_print.html"><em>fix print</em></a>.</p>
-<p>The <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command enables direct output to
+must generate local values for input to the <A HREF = "dump.html">dump local</A>
+command.
+</P>
+<H5><A NAME = "fixoutput"></A>Fixes that write output files 
+</H5>
+<P>Several fixes take various quantities as input and can write output
+files: <A HREF = "fix_ave_time.html">fix ave/time</A>, <A HREF = "fix_ave_spatial.html">fix
+ave/spatial</A>, <A HREF = "fix_ave_histo.html">fix ave/histo</A>,
+<A HREF = "fix_ave_correlate.html">fix ave/correlate</A>, and <A HREF = "fix_print.html">fix
+print</A>.
+</P>
+<P>The <A HREF = "fix_ave_time.html">fix ave/time</A> command enables direct output to
 a file and/or time-averaging of global scalars or vectors.  The user
 specifies one or more quantities as input.  These can be global
-<a class="reference internal" href="compute.html"><em>compute</em></a> values, global <a class="reference internal" href="fix.html"><em>fix</em></a> values, or
-<a class="reference internal" href="variable.html"><em>variables</em></a> of any style except the atom style which
+<A HREF = "compute.html">compute</A> values, global <A HREF = "fix.html">fix</A> values, or
+<A HREF = "variable.html">variables</A> of any style except the atom style which
 produces per-atom values.  Since a variable can refer to keywords used
-by the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command (like temp or
+by the <A HREF = "thermo_style.html">thermo_style custom</A> command (like temp or
 press) and individual per-atom values, a wide variety of quantities
 can be time averaged and/or output in this way.  If the inputs are one
 or more scalar values, then the fix generate a global scalar or vector
 of output.  If the inputs are one or more vector values, then the fix
 generates a global vector or array of output.  The time-averaged
-output of this fix can also be used as input to other output commands.</p>
-<p>The <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a> command enables direct
+output of this fix can also be used as input to other output commands.
+</P>
+<P>The <A HREF = "fix_ave_spatial.html">fix ave/spatial</A> command enables direct
 output to a file of spatial-averaged per-atom quantities like those
 output in dump files, within 1d layers of the simulation box.  The
 per-atom quantities can be atom density (mass or number) or atom
 attributes such as position, velocity, force.  They can also be
-per-atom quantities calculated by a <a class="reference internal" href="compute.html"><em>compute</em></a>, by a
-<a class="reference internal" href="fix.html"><em>fix</em></a>, or by an atom-style <a class="reference internal" href="variable.html"><em>variable</em></a>.  The
+per-atom quantities calculated by a <A HREF = "compute.html">compute</A>, by a
+<A HREF = "fix.html">fix</A>, or by an atom-style <A HREF = "variable.html">variable</A>.  The
 spatial-averaged output of this fix can also be used as input to other
-output commands.</p>
-<p>The <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a> command enables direct output
+output commands.
+</P>
+<P>The <A HREF = "fix_ave_histo.html">fix ave/histo</A> command enables direct output
 to a file of histogrammed quantities, which can be global or per-atom
 or local quantities.  The histogram output of this fix can also be
-used as input to other output commands.</p>
-<p>The <a class="reference internal" href="fix_ave_correlate.html"><em>fix ave/correlate</em></a> command enables direct
+used as input to other output commands.
+</P>
+<P>The <A HREF = "fix_ave_correlate.html">fix ave/correlate</A> command enables direct
 output to a file of time-correlated quantities, which can be global
 scalars.  The correlation matrix output of this fix can also be used
-as input to other output commands.</p>
-<p>The <a class="reference internal" href="fix_print.html"><em>fix print</em></a> command can generate a line of output
+as input to other output commands.
+</P>
+<P>The <A HREF = "fix_print.html">fix print</A> command can generate a line of output
 written to the screen and log file or to a separate file, periodically
 during a running simulation.  The line can contain one or more
-<a class="reference internal" href="variable.html"><em>variable</em></a> values for any style variable except the atom
+<A HREF = "variable.html">variable</A> values for any style variable except the atom
 style).  As explained above, variables themselves can contain
-references to global values generated by <a class="reference internal" href="thermo_style.html"><em>thermodynamic keywords</em></a>, <a class="reference internal" href="compute.html"><em>computes</em></a>,
-<a class="reference internal" href="fix.html"><em>fixes</em></a>, or other <a class="reference internal" href="variable.html"><em>variables</em></a>, or to per-atom
-values for a specific atom.  Thus the <a class="reference internal" href="fix_print.html"><em>fix print</em></a>
+references to global values generated by <A HREF = "thermo_style.html">thermodynamic
+keywords</A>, <A HREF = "compute.html">computes</A>,
+<A HREF = "fix.html">fixes</A>, or other <A HREF = "variable.html">variables</A>, or to per-atom
+values for a specific atom.  Thus the <A HREF = "fix_print.html">fix print</A>
 command is a means to output a wide variety of quantities separate
-from normal thermodynamic or dump file output.</p>
-</div>
-<div class="section" id="computes-that-process-output-quantities">
-<span id="computeoutput"></span><h3>6.15.6. Computes that process output quantities<a class="headerlink" href="#computes-that-process-output-quantities" title="Permalink to this headline">¶</a></h3>
-<p>The <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> and <a class="reference internal" href="compute_reduce.html"><em>compute reduce/region</em></a> commands take one or more per-atom
-or local vector quantities as inputs and &#8220;reduce&#8221; them (sum, min, max,
+from normal thermodynamic or dump file output.
+</P>
+<H5><A NAME = "computeoutput"></A>Computes that process output quantities 
+</H5>
+<P>The <A HREF = "compute_reduce.html">compute reduce</A> and <A HREF = "compute_reduce.html">compute
+reduce/region</A> commands take one or more per-atom
+or local vector quantities as inputs and "reduce" them (sum, min, max,
 ave) to scalar quantities.  These are produced as output values which
-can be used as input to other output commands.</p>
-<p>The <a class="reference internal" href="compute_slice.html"><em>compute slice</em></a> command take one or more global
+can be used as input to other output commands.
+</P>
+<P>The <A HREF = "compute_slice.html">compute slice</A> command take one or more global
 vector or array quantities as inputs and extracts a subset of their
 values to create a new vector or array.  These are produced as output
-values which can be used as input to other output commands.</p>
-<p>The <a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a> command takes a
+values which can be used as input to other output commands.
+</P>
+<P>The <A HREF = "compute_property_atom.html">compute property/atom</A> command takes a
 list of one or more pre-defined atom attributes (id, x, fx, etc) and
 stores the values in a per-atom vector or array.  These are produced
 as output values which can be used as input to other output commands.
-The list of atom attributes is the same as for the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command.</p>
-<p>The <a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a> command takes
+The list of atom attributes is the same as for the <A HREF = "dump.html">dump
+custom</A> command.
+</P>
+<P>The <A HREF = "compute_property_local.html">compute property/local</A> command takes
 a list of one or more pre-defined local attributes (bond info, angle
 info, etc) and stores the values in a local vector or array.  These
 are produced as output values which can be used as input to other
-output commands.</p>
-</div>
-<div class="section" id="fixes-that-process-output-quantities">
-<span id="id3"></span><h3>6.15.7. Fixes that process output quantities<a class="headerlink" href="#fixes-that-process-output-quantities" title="Permalink to this headline">¶</a></h3>
-<p>The <a class="reference internal" href="fix_vector.html"><em>fix vector</em></a> command can create global vectors as
+output commands.
+</P>
+<H5><A NAME = "fixoutput"></A>Fixes that process output quantities 
+</H5>
+<P>The <A HREF = "fix_vector.html">fix vector</A> command can create global vectors as
 output from global scalars as input, accumulating them one element at
-a time.</p>
-<p>The <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a> command performs time-averaging
+a time.
+</P>
+<P>The <A HREF = "fix_ave_atom.html">fix ave/atom</A> command performs time-averaging
 of per-atom vectors.  The per-atom quantities can be atom attributes
 such as position, velocity, force.  They can also be per-atom
-quantities calculated by a <a class="reference internal" href="compute.html"><em>compute</em></a>, by a
-<a class="reference internal" href="fix.html"><em>fix</em></a>, or by an atom-style <a class="reference internal" href="variable.html"><em>variable</em></a>.  The
+quantities calculated by a <A HREF = "compute.html">compute</A>, by a
+<A HREF = "fix.html">fix</A>, or by an atom-style <A HREF = "variable.html">variable</A>.  The
 time-averaged per-atom output of this fix can be used as input to
-other output commands.</p>
-<p>The <a class="reference internal" href="fix_store_state.html"><em>fix store/state</em></a> command can archive one or
+other output commands.
+</P>
+<P>The <A HREF = "fix_store_state.html">fix store/state</A> command can archive one or
 more per-atom attributes at a particular time, so that the old values
 can be used in a future calculation or output.  The list of atom
-attributes is the same as for the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command,
-including per-atom quantities calculated by a <a class="reference internal" href="compute.html"><em>compute</em></a>,
-by a <a class="reference internal" href="fix.html"><em>fix</em></a>, or by an atom-style <a class="reference internal" href="variable.html"><em>variable</em></a>.
-The output of this fix can be used as input to other output commands.</p>
-</div>
-<div class="section" id="computes-that-generate-values-to-output">
-<span id="compute"></span><h3>6.15.8. Computes that generate values to output<a class="headerlink" href="#computes-that-generate-values-to-output" title="Permalink to this headline">¶</a></h3>
-<p>Every <a class="reference internal" href="compute.html"><em>compute</em></a> in LAMMPS produces either global or
+attributes is the same as for the <A HREF = "dump.html">dump custom</A> command,
+including per-atom quantities calculated by a <A HREF = "compute.html">compute</A>,
+by a <A HREF = "fix.html">fix</A>, or by an atom-style <A HREF = "variable.html">variable</A>.
+The output of this fix can be used as input to other output commands.
+</P>
+<H5><A NAME = "compute"></A>Computes that generate values to output 
+</H5>
+<P>Every <A HREF = "compute.html">compute</A> in LAMMPS produces either global or
 per-atom or local values.  The values can be scalars or vectors or
 arrays of data.  These values can be output using the other commands
 described in this section.  The doc page for each compute command
 describes what it produces.  Computes that produce per-atom or local
-values have the word &#8220;atom&#8221; or &#8220;local&#8221; in their style name.  Computes
-without the word &#8220;atom&#8221; or &#8220;local&#8221; produce global values.</p>
-</div>
-<div class="section" id="fixes-that-generate-values-to-output">
-<span id="fix"></span><h3>6.15.9. Fixes that generate values to output<a class="headerlink" href="#fixes-that-generate-values-to-output" title="Permalink to this headline">¶</a></h3>
-<p>Some <a class="reference internal" href="fix.html"><em>fixes</em></a> in LAMMPS produces either global or per-atom or
+values have the word "atom" or "local" in their style name.  Computes
+without the word "atom" or "local" produce global values.
+</P>
+<H5><A NAME = "fix"></A>Fixes that generate values to output 
+</H5>
+<P>Some <A HREF = "fix.html">fixes</A> in LAMMPS produces either global or per-atom or
 local values which can be accessed by other commands.  The values can
 be scalars or vectors or arrays of data.  These values can be output
 using the other commands described in this section.  The doc page for
 each fix command tells whether it produces any output quantities and
-describes them.</p>
-</div>
-<div class="section" id="variables-that-generate-values-to-output">
-<span id="variable"></span><h3>6.15.10. Variables that generate values to output<a class="headerlink" href="#variables-that-generate-values-to-output" title="Permalink to this headline">¶</a></h3>
-<p>Every <a class="reference internal" href="variable.html"><em>variables</em></a> defined in an input script generates
+describes them.
+</P>
+<H5><A NAME = "variable"></A>Variables that generate values to output 
+</H5>
+<P>Every <A HREF = "variable.html">variables</A> defined in an input script generates
 either a global scalar value or a per-atom vector (only atom-style
 variables) when it is accessed.  The formulas used to define equal-
 and atom-style variables can contain references to the thermodynamic
 keywords and to global and per-atom data generated by computes, fixes,
 and other variables.  The values generated by variables can be output
-using the other commands described in this section.</p>
-</div>
-<div class="section" id="summary-table-of-output-options-and-data-flow-between-commands">
-<span id="table"></span><h3>6.15.11. Summary table of output options and data flow between commands<a class="headerlink" href="#summary-table-of-output-options-and-data-flow-between-commands" title="Permalink to this headline">¶</a></h3>
-<p>This table summarizes the various commands that can be used for
+using the other commands described in this section.
+</P>
+<H5><A NAME = "table"></A>Summary table of output options and data flow between commands 
+</H5>
+<P>This table summarizes the various commands that can be used for
 generating output from LAMMPS.  Each command produces output data of
 some kind and/or writes data to a file.  Most of the commands can take
 data from other commands as input.  Thus you can link many of these
@@ -1567,331 +1549,273 @@ commands together in pipeline form, where data produced by one command
 is used as input to another command and eventually written to the
 screen or to a file.  Note that to hook two commands together the
 output and input data types must match, e.g. global/per-atom/local
-data and scalar/vector/array data.</p>
-<p>Also note that, as described above, when a command takes a scalar as
+data and scalar/vector/array data.
+</P>
+<P>Also note that, as described above, when a command takes a scalar as
 input, that could be an element of a vector or array.  Likewise a
-vector input could be a column of an array.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="39%" />
-<col width="30%" />
-<col width="30%" />
-<col width="1%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>Command</td>
-<td>Input</td>
-<td>Output</td>
-<td>&nbsp;</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a></td>
-<td>global scalars</td>
-<td>screen, log file</td>
-<td>&nbsp;</td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="dump.html"><em>dump custom</em></a></td>
-<td>per-atom vectors</td>
-<td>dump file</td>
-<td>&nbsp;</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="dump.html"><em>dump local</em></a></td>
-<td>local vectors</td>
-<td>dump file</td>
-<td>&nbsp;</td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="fix_print.html"><em>fix print</em></a></td>
-<td>global scalar from variable</td>
-<td>screen, file</td>
-<td>&nbsp;</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="print.html"><em>print</em></a></td>
-<td>global scalar from variable</td>
-<td>screen</td>
-<td>&nbsp;</td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="compute.html"><em>computes</em></a></td>
-<td>N/A</td>
-<td>global/per-atom/local scalar/vector/array</td>
-<td>&nbsp;</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="fix.html"><em>fixes</em></a></td>
-<td>N/A</td>
-<td>global/per-atom/local scalar/vector/array</td>
-<td>&nbsp;</td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="variable.html"><em>variables</em></a></td>
-<td>global scalars, per-atom vectors</td>
-<td>global scalar, per-atom vector</td>
-<td>&nbsp;</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a></td>
-<td>per-atom/local vectors</td>
-<td>global scalar/vector</td>
-<td>&nbsp;</td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="compute_slice.html"><em>compute slice</em></a></td>
-<td>global vectors/arrays</td>
-<td>global vector/array</td>
-<td>&nbsp;</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a></td>
-<td>per-atom vectors</td>
-<td>per-atom vector/array</td>
-<td>&nbsp;</td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a></td>
-<td>local vectors</td>
-<td>local vector/array</td>
-<td>&nbsp;</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="fix_vector.html"><em>fix vector</em></a></td>
-<td>global scalars</td>
-<td>global vector</td>
-<td>&nbsp;</td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a></td>
-<td>per-atom vectors</td>
-<td>per-atom vector/array</td>
-<td>&nbsp;</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a></td>
-<td>global scalars/vectors</td>
-<td>global scalar/vector/array, file</td>
-<td>&nbsp;</td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a></td>
-<td>per-atom vectors</td>
-<td>global array, file</td>
-<td>&nbsp;</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a></td>
-<td>global/per-atom/local scalars and vectors</td>
-<td>global array, file</td>
-<td>&nbsp;</td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="fix_ave_correlate.html"><em>fix ave/correlate</em></a></td>
-<td>global scalars</td>
-<td>global array, file</td>
-<td>&nbsp;</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="fix_store_state.html"><em>fix store/state</em></a></td>
-<td>per-atom vectors</td>
-<td>per-atom vector/array</td>
-<td>&nbsp;</td>
-</tr>
-<tr class="row-odd"><td>&nbsp;</td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-</tr>
-</tbody>
-</table>
-<hr class="docutils" />
-</div>
-</div>
-<div class="section" id="thermostatting-barostatting-and-computing-temperature">
-<span id="howto-16"></span><h2>6.16. Thermostatting, barostatting, and computing temperature<a class="headerlink" href="#thermostatting-barostatting-and-computing-temperature" title="Permalink to this headline">¶</a></h2>
-<p>Thermostatting means controlling the temperature of particles in an MD
+vector input could be a column of an array.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >Command</TD><TD > Input</TD><TD > Output</TD><TD ></TD></TR>
+<TR><TD ><A HREF = "thermo_style.html">thermo_style custom</A></TD><TD > global scalars</TD><TD > screen, log file</TD><TD ></TD></TR>
+<TR><TD ><A HREF = "dump.html">dump custom</A></TD><TD > per-atom vectors</TD><TD > dump file</TD><TD ></TD></TR>
+<TR><TD ><A HREF = "dump.html">dump local</A></TD><TD > local vectors</TD><TD > dump file</TD><TD ></TD></TR>
+<TR><TD ><A HREF = "fix_print.html">fix print</A></TD><TD > global scalar from variable</TD><TD > screen, file</TD><TD ></TD></TR>
+<TR><TD ><A HREF = "print.html">print</A></TD><TD > global scalar from variable</TD><TD > screen</TD><TD ></TD></TR>
+<TR><TD ><A HREF = "compute.html">computes</A></TD><TD > N/A</TD><TD > global/per-atom/local scalar/vector/array</TD><TD ></TD></TR>
+<TR><TD ><A HREF = "fix.html">fixes</A></TD><TD > N/A</TD><TD > global/per-atom/local scalar/vector/array</TD><TD ></TD></TR>
+<TR><TD ><A HREF = "variable.html">variables</A></TD><TD > global scalars, per-atom vectors</TD><TD > global scalar, per-atom vector</TD><TD ></TD></TR>
+<TR><TD ><A HREF = "compute_reduce.html">compute reduce</A></TD><TD > per-atom/local vectors</TD><TD > global scalar/vector</TD><TD ></TD></TR>
+<TR><TD ><A HREF = "compute_slice.html">compute slice</A></TD><TD > global vectors/arrays</TD><TD > global vector/array</TD><TD ></TD></TR>
+<TR><TD ><A HREF = "compute_property_atom.html">compute property/atom</A></TD><TD > per-atom vectors</TD><TD > per-atom vector/array</TD><TD ></TD></TR>
+<TR><TD ><A HREF = "compute_property_local.html">compute property/local</A></TD><TD > local vectors</TD><TD > local vector/array</TD><TD ></TD></TR>
+<TR><TD ><A HREF = "fix_vector.html">fix vector</A></TD><TD > global scalars</TD><TD > global vector</TD><TD ></TD></TR>
+<TR><TD ><A HREF = "fix_ave_atom.html">fix ave/atom</A></TD><TD > per-atom vectors</TD><TD > per-atom vector/array</TD><TD ></TD></TR>
+<TR><TD ><A HREF = "fix_ave_time.html">fix ave/time</A></TD><TD > global scalars/vectors</TD><TD > global scalar/vector/array, file</TD><TD ></TD></TR>
+<TR><TD ><A HREF = "fix_ave_spatial.html">fix ave/spatial</A></TD><TD > per-atom vectors</TD><TD > global array, file</TD><TD ></TD></TR>
+<TR><TD ><A HREF = "fix_ave_histo.html">fix ave/histo</A></TD><TD > global/per-atom/local scalars and vectors</TD><TD > global array, file</TD><TD ></TD></TR>
+<TR><TD ><A HREF = "fix_ave_correlate.html">fix ave/correlate</A></TD><TD > global scalars</TD><TD > global array, file</TD><TD ></TD></TR>
+<TR><TD ><A HREF = "fix_store_state.html">fix store/state</A></TD><TD > per-atom vectors</TD><TD > per-atom vector/array</TD><TD ></TD></TR>
+<TR><TD >
+</TD></TR></TABLE></DIV>
+
+<HR>
+
+<A NAME = "howto_16"></A><H4>6.16 Thermostatting, barostatting, and computing temperature 
+</H4>
+<P>Thermostatting means controlling the temperature of particles in an MD
 simulation.  Barostatting means controlling the pressure.  Since the
 pressure includes a kinetic component due to particle velocities, both
 these operations require calculation of the temperature.  Typically a
 target temperature (T) and/or pressure (P) is specified by the user,
 and the thermostat or barostat attempts to equilibrate the system to
-the requested T and/or P.</p>
-<p>Temperature is computed as kinetic energy divided by some number of
+the requested T and/or P.
+</P>
+<P>Temperature is computed as kinetic energy divided by some number of
 degrees of freedom (and the Boltzmann constant).  Since kinetic energy
 is a function of particle velocity, there is often a need to
-distinguish between a particle&#8217;s advection velocity (due to some
+distinguish between a particle's advection velocity (due to some
 aggregate motiion of particles) and its thermal velocity.  The sum of
-the two is the particle&#8217;s total velocity, but the latter is often what
-is wanted to compute a temperature.</p>
-<p>LAMMPS has several options for computing temperatures, any of which
-can be used in thermostatting and barostatting.  These <a class="reference internal" href="compute.html"><em>compute commands</em></a> calculate temperature, and the <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> command calculates pressure.</p>
-<ul class="simple">
-<li><a class="reference internal" href="compute_temp.html"><em>compute temp</em></a></li>
-<li><a class="reference internal" href="compute_temp_sphere.html"><em>compute temp/sphere</em></a></li>
-<li><a class="reference internal" href="compute_temp_asphere.html"><em>compute temp/asphere</em></a></li>
-<li><a class="reference internal" href="compute_temp_com.html"><em>compute temp/com</em></a></li>
-<li><a class="reference internal" href="compute_temp_deform.html"><em>compute temp/deform</em></a></li>
-<li><a class="reference internal" href="compute_temp_partial.html"><em>compute temp/partial</em></a></li>
-<li><a class="reference internal" href="compute_temp_profile.html"><em>compute temp/profile</em></a></li>
-<li><a class="reference internal" href="compute_temp_ramp.html"><em>compute temp/ramp</em></a></li>
-<li><a class="reference internal" href="compute_temp_region.html"><em>compute temp/region</em></a></li>
-</ul>
-<p>All but the first 3 calculate velocity biases directly (e.g. advection
+the two is the particle's total velocity, but the latter is often what
+is wanted to compute a temperature.
+</P>
+<P>LAMMPS has several options for computing temperatures, any of which
+can be used in thermostatting and barostatting.  These <A HREF = "compute.html">compute
+commands</A> calculate temperature, and the <A HREF = "compute_pressure.html">compute
+pressure</A> command calculates pressure.
+</P>
+<UL><LI><A HREF = "compute_temp.html">compute temp</A>
+<LI><A HREF = "compute_temp_sphere.html">compute temp/sphere</A>
+<LI><A HREF = "compute_temp_asphere.html">compute temp/asphere</A>
+<LI><A HREF = "compute_temp_com.html">compute temp/com</A>
+<LI><A HREF = "compute_temp_deform.html">compute temp/deform</A>
+<LI><A HREF = "compute_temp_partial.html">compute temp/partial</A>
+<LI><A HREF = "compute_temp_profile.html">compute temp/profile</A>
+<LI><A HREF = "compute_temp_ramp.html">compute temp/ramp</A>
+<LI><A HREF = "compute_temp_region.html">compute temp/region</A> 
+</UL>
+<P>All but the first 3 calculate velocity biases directly (e.g. advection
 velocities) that are removed when computing the thermal temperature.
-<a class="reference internal" href="compute_temp_sphere.html"><em>Compute temp/sphere</em></a> and <a class="reference internal" href="compute_temp_asphere.html"><em>compute temp/asphere</em></a> compute kinetic energy for
+<A HREF = "compute_temp_sphere.html">Compute temp/sphere</A> and <A HREF = "compute_temp_asphere.html">compute
+temp/asphere</A> compute kinetic energy for
 finite-size particles that includes rotational degrees of freedom.
 They both allow for velocity biases indirectly, via an optional extra
 argument, another temperature compute that subtracts a velocity bias.
 This allows the translational velocity of spherical or aspherical
-particles to be adjusted in prescribed ways.</p>
-<p>Thermostatting in LAMMPS is performed by <a class="reference internal" href="fix.html"><em>fixes</em></a>, or in one
+particles to be adjusted in prescribed ways.
+</P>
+<P>Thermostatting in LAMMPS is performed by <A HREF = "fix.html">fixes</A>, or in one
 case by a pair style.  Several thermostatting fixes are available:
 Nose-Hoover (nvt), Berendsen, CSVR, Langevin, and direct rescaling
 (temp/rescale).  Dissipative particle dynamics (DPD) thermostatting
-can be invoked via the <em>dpd/tstat</em> pair style:</p>
-<ul class="simple">
-<li><a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a></li>
-<li><a class="reference internal" href="fix_nvt_sphere.html"><em>fix nvt/sphere</em></a></li>
-<li><a class="reference internal" href="fix_nvt_asphere.html"><em>fix nvt/asphere</em></a></li>
-<li><a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a></li>
-<li><a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a></li>
-<li><a class="reference internal" href="fix_temp_csvr.html"><em>fix temp/csvr</em></a></li>
-<li><a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a></li>
-<li><a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a></li>
-<li><a class="reference internal" href="pair_dpd.html"><em>pair_style dpd/tstat</em></a></li>
-</ul>
-<p><a class="reference internal" href="fix_nh.html"><em>Fix nvt</em></a> only thermostats the translational velocity of
-particles.  <a class="reference internal" href="fix_nvt_sllod.html"><em>Fix nvt/sllod</em></a> also does this, except
+can be invoked via the <I>dpd/tstat</I> pair style:
+</P>
+<UL><LI><A HREF = "fix_nh.html">fix nvt</A>
+<LI><A HREF = "fix_nvt_sphere.html">fix nvt/sphere</A>
+<LI><A HREF = "fix_nvt_asphere.html">fix nvt/asphere</A>
+<LI><A HREF = "fix_nvt_sllod.html">fix nvt/sllod</A>
+<LI><A HREF = "fix_temp_berendsen.html">fix temp/berendsen</A>
+<LI><A HREF = "fix_temp_csvr.html">fix temp/csvr</A>
+<LI><A HREF = "fix_langevin.html">fix langevin</A>
+<LI><A HREF = "fix_temp_rescale.html">fix temp/rescale</A>
+<LI><A HREF = "pair_dpd.html">pair_style dpd/tstat</A> 
+</UL>
+<P><A HREF = "fix_nh.html">Fix nvt</A> only thermostats the translational velocity of
+particles.  <A HREF = "fix_nvt_sllod.html">Fix nvt/sllod</A> also does this, except
 that it subtracts out a velocity bias due to a deforming box and
-integrates the SLLOD equations of motion.  See the <a class="reference internal" href="#howto-13"><span>NEMD simulations</span></a> section of this page for further details.  <a class="reference internal" href="fix_nvt_sphere.html"><em>Fix nvt/sphere</em></a> and <a class="reference internal" href="fix_nvt_asphere.html"><em>fix nvt/asphere</em></a> thermostat not only translation
+integrates the SLLOD equations of motion.  See the <A HREF = "#howto_13">NEMD
+simulations</A> section of this page for further details.  <A HREF = "fix_nvt_sphere.html">Fix
+nvt/sphere</A> and <A HREF = "fix_nvt_asphere.html">fix
+nvt/asphere</A> thermostat not only translation
 velocities but also rotational velocities for spherical and aspherical
-particles.</p>
-<p>DPD thermostatting alters pairwise interactions in a manner analagous
-to the per-particle thermostatting of <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>.</p>
-<p>Any of the thermostatting fixes can use temperature computes that
+particles.
+</P>
+<P>DPD thermostatting alters pairwise interactions in a manner analagous
+to the per-particle thermostatting of <A HREF = "fix_langevin.html">fix
+langevin</A>.
+</P>
+<P>Any of the thermostatting fixes can use temperature computes that
 remove bias which has two effects.  First, the current calculated
 temperature, which is compared to the requested target temperature, is
 caluclated with the velocity bias removed.  Second, the thermostat
-adjusts only the thermal temperature component of the particle&#8217;s
+adjusts only the thermal temperature component of the particle's
 velocities, which are the velocities with the bias removed.  The
 removed bias is then added back to the adjusted velocities.  See the
 doc pages for the individual fixes and for the
-<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command for instructions on how to assign
+<A HREF = "fix_modify.html">fix_modify</A> command for instructions on how to assign
 a temperature compute to a thermostatting fix.  For example, you can
 apply a thermostat to only the x and z components of velocity by using
-it in conjunction with <a class="reference internal" href="compute_temp_partial.html"><em>compute temp/partial</em></a>.  Of you could thermostat only
+it in conjunction with <A HREF = "compute_temp_partial.html">compute
+temp/partial</A>.  Of you could thermostat only
 the thermal temperature of a streaming flow of particles without
-affecting the streaming velocity, by using <a class="reference internal" href="compute_temp_profile.html"><em>compute temp/profile</em></a>.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Only the nvt fixes perform time integration, meaning
+affecting the streaming velocity, by using <A HREF = "compute_temp_profile.html">compute
+temp/profile</A>.
+</P>
+<P>IMPORTANT NOTE: Only the nvt fixes perform time integration, meaning
 they update the velocities and positions of particles due to forces
 and velocities respectively.  The other thermostat fixes only adjust
 velocities; they do NOT perform time integration updates.  Thus they
 should be used in conjunction with a constant NVE integration fix such
-as these:</p>
-</div>
-<ul class="simple">
-<li><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a></li>
-<li><a class="reference internal" href="fix_nve_sphere.html"><em>fix nve/sphere</em></a></li>
-<li><a class="reference internal" href="fix_nve_asphere.html"><em>fix nve/asphere</em></a></li>
-</ul>
-<p>Barostatting in LAMMPS is also performed by <a class="reference internal" href="fix.html"><em>fixes</em></a>.  Two
+as these:
+</P>
+<UL><LI><A HREF = "fix_nve.html">fix nve</A>
+<LI><A HREF = "fix_nve_sphere.html">fix nve/sphere</A>
+<LI><A HREF = "fix_nve_asphere.html">fix nve/asphere</A> 
+</UL>
+<P>Barostatting in LAMMPS is also performed by <A HREF = "fix.html">fixes</A>.  Two
 barosttating methods are currently available: Nose-Hoover (npt and
-nph) and Berendsen:</p>
-<ul class="simple">
-<li><a class="reference internal" href="fix_nh.html"><em>fix npt</em></a></li>
-<li><a class="reference internal" href="fix_npt_sphere.html"><em>fix npt/sphere</em></a></li>
-<li><a class="reference internal" href="fix_npt_asphere.html"><em>fix npt/asphere</em></a></li>
-<li><a class="reference internal" href="fix_nh.html"><em>fix nph</em></a></li>
-<li><a class="reference internal" href="fix_press_berendsen.html"><em>fix press/berendsen</em></a></li>
-</ul>
-<p>The <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> commands include a Nose-Hoover thermostat
-and barostat.  <a class="reference internal" href="fix_nh.html"><em>Fix nph</em></a> is just a Nose/Hoover barostat;
-it does no thermostatting.  Both <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> and <a class="reference internal" href="fix_press_berendsen.html"><em>fix press/bernendsen</em></a> can be used in conjunction
-with any of the thermostatting fixes.</p>
-<p>As with the thermostats, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> and <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> only use translational motion of the particles in
-computing T and P and performing thermo/barostatting.  <a class="reference internal" href="fix_npt_sphere.html"><em>Fix npt/sphere</em></a> and <a class="reference internal" href="fix_npt_asphere.html"><em>fix npt/asphere</em></a> thermo/barostat using not only
+nph) and Berendsen:
+</P>
+<UL><LI><A HREF = "fix_nh.html">fix npt</A>
+<LI><A HREF = "fix_npt_sphere.html">fix npt/sphere</A>
+<LI><A HREF = "fix_npt_asphere.html">fix npt/asphere</A>
+<LI><A HREF = "fix_nh.html">fix nph</A>
+<LI><A HREF = "fix_press_berendsen.html">fix press/berendsen</A> 
+</UL>
+<P>The <A HREF = "fix_nh.html">fix npt</A> commands include a Nose-Hoover thermostat
+and barostat.  <A HREF = "fix_nh.html">Fix nph</A> is just a Nose/Hoover barostat;
+it does no thermostatting.  Both <A HREF = "fix_nh.html">fix nph</A> and <A HREF = "fix_press_berendsen.html">fix
+press/bernendsen</A> can be used in conjunction
+with any of the thermostatting fixes.
+</P>
+<P>As with the thermostats, <A HREF = "fix_nh.html">fix npt</A> and <A HREF = "fix_nh.html">fix
+nph</A> only use translational motion of the particles in
+computing T and P and performing thermo/barostatting.  <A HREF = "fix_npt_sphere.html">Fix
+npt/sphere</A> and <A HREF = "fix_npt_asphere.html">fix
+npt/asphere</A> thermo/barostat using not only
 translation velocities but also rotational velocities for spherical
-and aspherical particles.</p>
-<p>All of the barostatting fixes use the <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> compute to calculate a current
-pressure.  By default, this compute is created with a simple <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> (see the last argument of the <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> command), which is used to calculated
+and aspherical particles.
+</P>
+<P>All of the barostatting fixes use the <A HREF = "compute_pressure.html">compute
+pressure</A> compute to calculate a current
+pressure.  By default, this compute is created with a simple <A HREF = "compute_temp.html">compute
+temp</A> (see the last argument of the <A HREF = "compute_pressure.html">compute
+pressure</A> command), which is used to calculated
 the kinetic componenet of the pressure.  The barostatting fixes can
 also use temperature computes that remove bias for the purpose of
 computing the kinetic componenet which contributes to the current
 pressure.  See the doc pages for the individual fixes and for the
-<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command for instructions on how to assign
-a temperature or pressure compute to a barostatting fix.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">As with the thermostats, the Nose/Hoover methods (<a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> and <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a>) perform time
-integration.  <a class="reference internal" href="fix_press_berendsen.html"><em>Fix press/berendsen</em></a> does NOT,
+<A HREF = "fix_modify.html">fix_modify</A> command for instructions on how to assign
+a temperature or pressure compute to a barostatting fix.
+</P>
+<P>IMPORTANT NOTE: As with the thermostats, the Nose/Hoover methods (<A HREF = "fix_nh.html">fix
+npt</A> and <A HREF = "fix_nh.html">fix nph</A>) perform time
+integration.  <A HREF = "fix_press_berendsen.html">Fix press/berendsen</A> does NOT,
 so it should be used with one of the constant NVE fixes or with one of
-the NVT fixes.</p>
-</div>
-<p>Finally, thermodynamic output, which can be setup via the
-<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command, often includes temperature
+the NVT fixes.
+</P>
+<P>Finally, thermodynamic output, which can be setup via the
+<A HREF = "thermo_style.html">thermo_style</A> command, often includes temperature
 and pressure values.  As explained on the doc page for the
-<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command, the default T and P are
+<A HREF = "thermo_style.html">thermo_style</A> command, the default T and P are
 setup by the thermo command itself.  They are NOT the ones associated
 with any thermostatting or barostatting fix you have defined or with
 any compute that calculates a temperature or pressure.  Thus if you
 want to view these values of T and P, you need to specify them
-explicitly via a <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command.  Or
-you can use the <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a> command to
+explicitly via a <A HREF = "thermo_style.html">thermo_style custom</A> command.  Or
+you can use the <A HREF = "thermo_modify.html">thermo_modify</A> command to
 re-define what temperature or pressure compute is used for default
-thermodynamic output.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="walls">
-<span id="howto-17"></span><h2>6.17. Walls<a class="headerlink" href="#walls" title="Permalink to this headline">¶</a></h2>
-<p>Walls in an MD simulation are typically used to bound particle motion,
-i.e. to serve as a boundary condition.</p>
-<p>Walls in LAMMPS can be of rough (made of particles) or idealized
+thermodynamic output.
+</P>
+<HR>
+
+<A NAME = "howto_17"></A><H4>6.17 Walls 
+</H4>
+<P>Walls in an MD simulation are typically used to bound particle motion,
+i.e. to serve as a boundary condition.
+</P>
+<P>Walls in LAMMPS can be of rough (made of particles) or idealized
 surfaces.  Ideal walls can be smooth, generating forces only in the
 normal direction, or frictional, generating forces also in the
-tangential direction.</p>
-<p>Rough walls, built of particles, can be created in various ways.  The
+tangential direction.
+</P>
+<P>Rough walls, built of particles, can be created in various ways.  The
 particles themselves can be generated like any other particle, via the
-<a class="reference internal" href="lattice.html"><em>lattice</em></a> and <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> commands,
-or read in via the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command.</p>
-<p>Their motion can be constrained by many different commands, so that
+<A HREF = "lattice.html">lattice</A> and <A HREF = "create_atoms.html">create_atoms</A> commands,
+or read in via the <A HREF = "read_data.html">read_data</A> command.
+</P>
+<P>Their motion can be constrained by many different commands, so that
 they do not move at all, move together as a group at constant velocity
 or in response to a net force acting on them, move in a prescribed
 fashion (e.g. rotate around a point), etc.  Note that if a time
-integration fix like <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> or <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>
+integration fix like <A HREF = "fix_nve.html">fix nve</A> or <A HREF = "fix_nh.html">fix nvt</A>
 is not used with the group that contains wall particles, their
-positions and velocities will not be updated.</p>
-<ul class="simple">
-<li><a class="reference internal" href="fix_aveforce.html"><em>fix aveforce</em></a> - set force on particles to average value, so they move together</li>
-<li><a class="reference internal" href="fix_setforce.html"><em>fix setforce</em></a> - set force on particles to a value, e.g. 0.0</li>
-<li><a class="reference internal" href="fix_freeze.html"><em>fix freeze</em></a> - freeze particles for use as granular walls</li>
-<li><a class="reference internal" href="fix_nve_noforce.html"><em>fix nve/noforce</em></a> - advect particles by their velocity, but without force</li>
-<li><a class="reference internal" href="fix_move.html"><em>fix move</em></a> - prescribe motion of particles by a linear velocity, oscillation, rotation, variable</li>
-</ul>
-<p>The <a class="reference internal" href="fix_move.html"><em>fix move</em></a> command offers the most generality, since
+positions and velocities will not be updated.
+</P>
+<UL><LI><A HREF = "fix_aveforce.html">fix aveforce</A> - set force on particles to average value, so they move together
+<LI><A HREF = "fix_setforce.html">fix setforce</A> - set force on particles to a value, e.g. 0.0
+<LI><A HREF = "fix_freeze.html">fix freeze</A> - freeze particles for use as granular walls
+<LI><A HREF = "fix_nve_noforce.html">fix nve/noforce</A> - advect particles by their velocity, but without force
+<LI><A HREF = "fix_move.html">fix move</A> - prescribe motion of particles by a linear velocity, oscillation, rotation, variable 
+</UL>
+<P>The <A HREF = "fix_move.html">fix move</A> command offers the most generality, since
 the motion of individual particles can be specified with
-<a class="reference internal" href="variable.html"><em>variable</em></a> formula which depends on time and/or the
-particle position.</p>
-<p>For rough walls, it may be useful to turn off pairwise interactions
-between wall particles via the <a class="reference internal" href="neigh_modify.html"><em>neigh_modify exclude</em></a> command.</p>
-<p>Rough walls can also be created by specifying frozen particles that do
+<A HREF = "variable.html">variable</A> formula which depends on time and/or the
+particle position.
+</P>
+<P>For rough walls, it may be useful to turn off pairwise interactions
+between wall particles via the <A HREF = "neigh_modify.html">neigh_modify
+exclude</A> command.
+</P>
+<P>Rough walls can also be created by specifying frozen particles that do
 not move and do not interact with mobile particles, and then tethering
-other particles to the fixed particles, via a <a class="reference internal" href="bond_style.html"><em>bond</em></a>.
-The bonded particles do interact with other mobile particles.</p>
-<p>Idealized walls can be specified via several fix commands.  <a class="reference internal" href="fix_wall_gran.html"><em>Fix wall/gran</em></a> creates frictional walls for use with
-granular particles; all the other commands create smooth walls.</p>
-<ul class="simple">
-<li><a class="reference internal" href="fix_wall_reflect.html"><em>fix wall/reflect</em></a> - reflective flat walls</li>
-<li><a class="reference internal" href="fix_wall.html"><em>fix wall/lj93</em></a> - flat walls, with Lennard-Jones 9/3 potential</li>
-<li><a class="reference internal" href="fix_wall.html"><em>fix wall/lj126</em></a> - flat walls, with Lennard-Jones 12/6 potential</li>
-<li><a class="reference internal" href="fix_wall.html"><em>fix wall/colloid</em></a> - flat walls, with <a class="reference internal" href="pair_colloid.html"><em>pair_style colloid</em></a> potential</li>
-<li><a class="reference internal" href="fix_wall.html"><em>fix wall/harmonic</em></a> - flat walls, with repulsive harmonic spring potential</li>
-<li><a class="reference internal" href="fix_wall_region.html"><em>fix wall/region</em></a> - use region surface as wall</li>
-<li><a class="reference internal" href="fix_wall_gran.html"><em>fix wall/gran</em></a> - flat or curved walls with <a class="reference internal" href="pair_gran.html"><em>pair_style granular</em></a> potential</li>
-</ul>
-<p>The <em>lj93</em>, <em>lj126</em>, <em>colloid</em>, and <em>harmonic</em> styles all allow the
+other particles to the fixed particles, via a <A HREF = "bond_style.html">bond</A>.
+The bonded particles do interact with other mobile particles.
+</P>
+<P>Idealized walls can be specified via several fix commands.  <A HREF = "fix_wall_gran.html">Fix
+wall/gran</A> creates frictional walls for use with
+granular particles; all the other commands create smooth walls.
+</P>
+<UL><LI><A HREF = "fix_wall_reflect.html">fix wall/reflect</A> - reflective flat walls
+<LI><A HREF = "fix_wall.html">fix wall/lj93</A> - flat walls, with Lennard-Jones 9/3 potential
+<LI><A HREF = "fix_wall.html">fix wall/lj126</A> - flat walls, with Lennard-Jones 12/6 potential
+<LI><A HREF = "fix_wall.html">fix wall/colloid</A> - flat walls, with <A HREF = "pair_colloid.html">pair_style colloid</A> potential
+<LI><A HREF = "fix_wall.html">fix wall/harmonic</A> - flat walls, with repulsive harmonic spring potential
+<LI><A HREF = "fix_wall_region.html">fix wall/region</A> - use region surface as wall
+<LI><A HREF = "fix_wall_gran.html">fix wall/gran</A> - flat or curved walls with <A HREF = "pair_gran.html">pair_style granular</A> potential 
+</UL>
+<P>The <I>lj93</I>, <I>lj126</I>, <I>colloid</I>, and <I>harmonic</I> styles all allow the
 flat walls to move with a constant velocity, or oscillate in time.
-The <a class="reference internal" href="fix_wall_region.html"><em>fix wall/region</em></a> command offers the most
+The <A HREF = "fix_wall_region.html">fix wall/region</A> command offers the most
 generality, since the region surface is treated as a wall, and the
 geometry of the region can be a simple primitive volume (e.g. a
 sphere, or cube, or plane), or a complex volume made from the union
-and intersection of primitive volumes.  <a class="reference internal" href="region.html"><em>Regions</em></a> can also
-specify a volume &#8220;interior&#8221; or &#8220;exterior&#8221; to the specified primitive
-shape or <em>union</em> or <em>intersection</em>.  <a class="reference internal" href="region.html"><em>Regions</em></a> can also be
-&#8220;dynamic&#8221; meaning they move with constant velocity, oscillate, or
-rotate.</p>
-<p>The only frictional idealized walls currently in LAMMPS are flat or
-curved surfaces specified by the <a class="reference internal" href="fix_wall_gran.html"><em>fix wall/gran</em></a>
+and intersection of primitive volumes.  <A HREF = "region.html">Regions</A> can also
+specify a volume "interior" or "exterior" to the specified primitive
+shape or <I>union</I> or <I>intersection</I>.  <A HREF = "region.html">Regions</A> can also be
+"dynamic" meaning they move with constant velocity, oscillate, or
+rotate.
+</P>
+<P>The only frictional idealized walls currently in LAMMPS are flat or
+curved surfaces specified by the <A HREF = "fix_wall_gran.html">fix wall/gran</A>
 command.  At some point we plan to allow regoin surfaces to be used as
-frictional walls, as well as triangulated surfaces.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="elastic-constants">
-<span id="howto-18"></span><h2>6.18. Elastic constants<a class="headerlink" href="#elastic-constants" title="Permalink to this headline">¶</a></h2>
-<p>Elastic constants characterize the stiffness of a material. The formal
+frictional walls, as well as triangulated surfaces.
+</P>
+<HR>
+
+<A NAME = "howto_18"></A><H4>6.18 Elastic constants 
+</H4>
+<P>Elastic constants characterize the stiffness of a material. The formal
 definition is provided by the linear relation that holds between the
 stress and strain tensors in the limit of infinitesimal deformation.
 In tensor notation, this is expressed as s_ij = C_ijkl * e_kl, where
@@ -1902,13 +1826,16 @@ constants. In three dimensions, this tensor has 3^4=81 elements. Using
 Voigt notation, the tensor can be written as a 6x6 matrix, where C_ij
 is now the derivative of s_i w.r.t. e_j. Because s_i is itself a
 derivative w.r.t. e_i, it follows that C_ij is also symmetric, with at
-most 7*6/2 = 21 distinct elements.</p>
-<p>At zero temperature, it is easy to estimate these derivatives by
+most 7*6/2 = 21 distinct elements.
+</P>
+<P>At zero temperature, it is easy to estimate these derivatives by
 deforming the simulation box in one of the six directions using the
-<a class="reference internal" href="change_box.html"><em>change_box</em></a> command and measuring the change in the
+<A HREF = "change_box.html">change_box</A> command and measuring the change in the
 stress tensor. A general-purpose script that does this is given in the
-examples/elastic directory described in <a class="reference internal" href="Section_example.html"><em>this section</em></a>.</p>
-<p>Calculating elastic constants at finite temperature is more
+examples/elastic directory described in <A HREF = "Section_example.html">this
+section</A>.
+</P>
+<P>Calculating elastic constants at finite temperature is more
 challenging, because it is necessary to run a simulation that perfoms
 time averages of differential properties. One way to do this is to
 measure the change in average stress tensor in an NVT simulations when
@@ -1918,57 +1845,66 @@ the deformation must be chosen judiciously, and care must be taken to
 fully equilibrate the deformed cell before sampling the stress
 tensor. Another approach is to sample the triclinic cell fluctuations
 that occur in an NPT simulation. This method can also be slow to
-converge and requires careful post-processing <a class="reference internal" href="pair_sdk.html#shinoda"><span>(Shinoda)</span></a></p>
-<hr class="docutils" />
-</div>
-<div class="section" id="library-interface-to-lammps">
-<span id="howto-19"></span><h2>6.19. Library interface to LAMMPS<a class="headerlink" href="#library-interface-to-lammps" title="Permalink to this headline">¶</a></h2>
-<p>As described in <a class="reference internal" href="Section_start.html#start-5"><span>Section_start 5</span></a>, LAMMPS
+converge and requires careful post-processing <A HREF = "#Shinoda">(Shinoda)</A>
+</P>
+<HR>
+
+<A NAME = "howto_19"></A><H4>6.19 Library interface to LAMMPS 
+</H4>
+<P>As described in <A HREF = "Section_start.html#start_5">Section_start 5</A>, LAMMPS
 can be built as a library, so that it can be called by another code,
-used in a <a class="reference internal" href="#howto-10"><span>coupled manner</span></a> with other
-codes, or driven through a <a class="reference internal" href="Section_python.html"><em>Python interface</em></a>.</p>
-<p>All of these methodologies use a C-style interface to LAMMPS that is
+used in a <A HREF = "Section_howto.html#howto_10">coupled manner</A> with other
+codes, or driven through a <A HREF = "Section_python.html">Python interface</A>.
+</P>
+<P>All of these methodologies use a C-style interface to LAMMPS that is
 provided in the files src/library.cpp and src/library.h.  The
 functions therein have a C-style argument list, but contain C++ code
 you could write yourself in a C++ application that was invoking LAMMPS
 directly.  The C++ code in the functions illustrates how to invoke
 internal LAMMPS operations.  Note that LAMMPS classes are defined
 within a LAMMPS namespace (LAMMPS_NS) if you use them from another C++
-application.</p>
-<p>Library.cpp contains these 4 functions:</p>
-<div class="highlight-python"><div class="highlight"><pre>void lammps_open(int, char **, MPI_Comm, void **)
+application.
+</P>
+<P>Library.cpp contains these 4 functions:
+</P>
+<PRE>void lammps_open(int, char **, MPI_Comm, void **)
 void lammps_close(void *)
 void lammps_file(void *, char *)
-char *lammps_command(void *, char *)
-</pre></div>
-</div>
-<p>The lammps_open() function is used to initialize LAMMPS, passing in a
-list of strings as if they were <a class="reference internal" href="Section_start.html#start-7"><span>command-line arguments</span></a> when LAMMPS is run in
+char *lammps_command(void *, char *) 
+</PRE>
+<P>The lammps_open() function is used to initialize LAMMPS, passing in a
+list of strings as if they were <A HREF = "Section_start.html#start_7">command-line
+arguments</A> when LAMMPS is run in
 stand-alone mode from the command line, and a MPI communicator for
 LAMMPS to run under.  It returns a ptr to the LAMMPS object that is
 created, and which is used in subsequent library calls.  The
 lammps_open() function can be called multiple times, to create
-multiple instances of LAMMPS.</p>
-<p>LAMMPS will run on the set of processors in the communicator.  This
+multiple instances of LAMMPS.
+</P>
+<P>LAMMPS will run on the set of processors in the communicator.  This
 means the calling code can run LAMMPS on all or a subset of
 processors.  For example, a wrapper script might decide to alternate
 between LAMMPS and another code, allowing them both to run on all the
 processors.  Or it might allocate half the processors to LAMMPS and
 half to the other code and run both codes simultaneously before
 syncing them up periodically.  Or it might instantiate multiple
-instances of LAMMPS to perform different calculations.</p>
-<p>The lammps_close() function is used to shut down an instance of LAMMPS
-and free all its memory.</p>
-<p>The lammps_file() and lammps_command() functions are used to pass a
+instances of LAMMPS to perform different calculations.
+</P>
+<P>The lammps_close() function is used to shut down an instance of LAMMPS
+and free all its memory.
+</P>
+<P>The lammps_file() and lammps_command() functions are used to pass a
 file or string to LAMMPS as if it were an input script or single
 command in an input script.  Thus the calling code can read or
 generate a series of LAMMPS commands one line at a time and pass it
 thru the library interface to setup a problem and then run it,
 interleaving the lammps_command() calls with other calls to extract
 information from LAMMPS, perform its own operations, or call another
-code&#8217;s library.</p>
-<p>Other useful functions are also included in library.cpp.  For example:</p>
-<div class="highlight-python"><div class="highlight"><pre>void *lammps_extract_global(void *, char *)
+code's library.
+</P>
+<P>Other useful functions are also included in library.cpp.  For example:
+</P>
+<PRE>void *lammps_extract_global(void *, char *)
 void *lammps_extract_atom(void *, char *)
 void *lammps_extract_compute(void *, char *, int, int)
 void *lammps_extract_fix(void *, char *, int, int, int, int)
@@ -1976,187 +1912,209 @@ void *lammps_extract_variable(void *, char *, char *)
 int lammps_set_variable(void *, char *, char *)
 int lammps_get_natoms(void *)
 void lammps_get_coords(void *, double *)
-void lammps_put_coords(void *, double *)
-</pre></div>
-</div>
-<p>These can extract various global or per-atom quantities from LAMMPS as
+void lammps_put_coords(void *, double *) 
+</PRE>
+<P>These can extract various global or per-atom quantities from LAMMPS as
 well as values calculated by a compute, fix, or variable.  The
-&#8220;set_variable&#8221; function can set an existing string-style variable to a
+"set_variable" function can set an existing string-style variable to a
 new value, so that subsequent LAMMPS commands can access the variable.
-The &#8220;get&#8221; and &#8220;put&#8221; operations can retrieve and reset atom
+The "get" and "put" operations can retrieve and reset atom
 coordinates.  See the library.cpp file and its associated header file
-library.h for details.</p>
-<p>The key idea of the library interface is that you can write any
+library.h for details.
+</P>
+<P>The key idea of the library interface is that you can write any
 functions you wish to define how your code talks to LAMMPS and add
-them to src/library.cpp and src/library.h, as well as to the <a class="reference internal" href="Section_python.html"><em>Python interface</em></a>.  The routines you add can access or
+them to src/library.cpp and src/library.h, as well as to the <A HREF = "Section_python.html">Python
+interface</A>.  The routines you add can access or
 change any LAMMPS data you wish.  The examples/COUPLE and python
 directories have example C++ and C and Python codes which show how a
 driver code can link to LAMMPS as a library, run LAMMPS on a subset of
 processors, grab data from LAMMPS, change it, and put it back into
-LAMMPS.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="calculating-thermal-conductivity">
-<span id="howto-20"></span><h2>6.20. Calculating thermal conductivity<a class="headerlink" href="#calculating-thermal-conductivity" title="Permalink to this headline">¶</a></h2>
-<p>The thermal conductivity kappa of a material can be measured in at
+LAMMPS.
+</P>
+<HR>
+
+<A NAME = "howto_20"></A><H4>6.20 Calculating thermal conductivity 
+</H4>
+<P>The thermal conductivity kappa of a material can be measured in at
 least 4 ways using various options in LAMMPS.  See the examples/KAPPA
 directory for scripts that implement the 4 methods discussed here for
-a simple Lennard-Jones fluid model.  Also, see <a class="reference internal" href="#howto-21"><span>this section</span></a> of the manual for an analogous
-discussion for viscosity.</p>
-<p>The thermal conducitivity tensor kappa is a measure of the propensity
+a simple Lennard-Jones fluid model.  Also, see <A HREF = "Section_howto.html#howto_21">this
+section</A> of the manual for an analogous
+discussion for viscosity.
+</P>
+<P>The thermal conducitivity tensor kappa is a measure of the propensity
 of a material to transmit heat energy in a diffusive manner as given
-by Fourier&#8217;s law</p>
-<p>J = -kappa grad(T)</p>
-<p>where J is the heat flux in units of energy per area per time and
+by Fourier's law
+</P>
+<P>J = -kappa grad(T)
+</P>
+<P>where J is the heat flux in units of energy per area per time and
 grad(T) is the spatial gradient of temperature.  The thermal
 conductivity thus has units of energy per distance per time per degree
 K and is often approximated as an isotropic quantity, i.e. as a
-scalar.</p>
-<p>The first method is to setup two thermostatted regions at opposite
+scalar.
+</P>
+<P>The first method is to setup two thermostatted regions at opposite
 ends of a simulation box, or one in the middle and one at the end of a
 periodic box.  By holding the two regions at different temperatures
-with a <a class="reference internal" href="#howto-13"><span>thermostatting fix</span></a>, the energy
+with a <A HREF = "Section_howto.html#howto_13">thermostatting fix</A>, the energy
 added to the hot region should equal the energy subtracted from the
 cold region and be proportional to the heat flux moving between the
-regions.  See the paper by <a class="reference internal" href="#ikeshoji"><span>Ikeshoji and Hafskjold</span></a> for
-details of this idea.  Note that thermostatting fixes such as <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>, and <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a> store the cumulative energy they
-add/subtract.</p>
-<p>Alternatively, as a second method, the <a class="reference internal" href="fix_heat.html"><em>fix heat</em></a>
+regions.  See the paper by <A HREF = "#Ikeshoji">Ikeshoji and Hafskjold</A> for
+details of this idea.  Note that thermostatting fixes such as <A HREF = "fix_nh.html">fix
+nvt</A>, <A HREF = "fix_langevin.html">fix langevin</A>, and <A HREF = "fix_temp_rescale.html">fix
+temp/rescale</A> store the cumulative energy they
+add/subtract.
+</P>
+<P>Alternatively, as a second method, the <A HREF = "fix_heat.html">fix heat</A>
 command can used in place of thermostats on each of two regions to
 add/subtract specified amounts of energy to both regions.  In both
 cases, the resulting temperatures of the two regions can be monitored
-with the &#8220;compute temp/region&#8221; command and the temperature profile of
-the intermediate region can be monitored with the <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a> and <a class="reference internal" href="compute_ke_atom.html"><em>compute ke/atom</em></a> commands.</p>
-<p>The third method is to perform a reverse non-equilibrium MD simulation
-using the <a class="reference internal" href="fix_thermal_conductivity.html"><em>fix thermal/conductivity</em></a>
+with the "compute temp/region" command and the temperature profile of
+the intermediate region can be monitored with the <A HREF = "fix_ave_spatial.html">fix
+ave/spatial</A> and <A HREF = "compute_ke_atom.html">compute
+ke/atom</A> commands.
+</P>
+<P>The third method is to perform a reverse non-equilibrium MD simulation
+using the <A HREF = "fix_thermal_conductivity.html">fix thermal/conductivity</A>
 command which implements the rNEMD algorithm of Muller-Plathe.
 Kinetic energy is swapped between atoms in two different layers of the
 simulation box.  This induces a temperature gradient between the two
-layers which can be monitored with the <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a> and <a class="reference internal" href="compute_ke_atom.html"><em>compute ke/atom</em></a> commands.  The fix tallies the
-cumulative energy transfer that it performs.  See the <a class="reference internal" href="fix_thermal_conductivity.html"><em>fix thermal/conductivity</em></a> command for
-details.</p>
-<p>The fourth method is based on the Green-Kubo (GK) formula which
+layers which can be monitored with the <A HREF = "fix_ave_spatial.html">fix
+ave/spatial</A> and <A HREF = "compute_ke_atom.html">compute
+ke/atom</A> commands.  The fix tallies the
+cumulative energy transfer that it performs.  See the <A HREF = "fix_thermal_conductivity.html">fix
+thermal/conductivity</A> command for
+details.
+</P>
+<P>The fourth method is based on the Green-Kubo (GK) formula which
 relates the ensemble average of the auto-correlation of the heat flux
 to kappa.  The heat flux can be calculated from the fluctuations of
 per-atom potential and kinetic energies and per-atom stress tensor in
 a steady-state equilibrated simulation.  This is in contrast to the
 two preceding non-equilibrium methods, where energy flows continuously
-between hot and cold regions of the simulation box.</p>
-<p>The <a class="reference internal" href="compute_heat_flux.html"><em>compute heat/flux</em></a> command can calculate
+between hot and cold regions of the simulation box.
+</P>
+<P>The <A HREF = "compute_heat_flux.html">compute heat/flux</A> command can calculate
 the needed heat flux and describes how to implement the Green_Kubo
-formalism using additional LAMMPS commands, such as the <a class="reference internal" href="fix_ave_correlate.html"><em>fix ave/correlate</em></a> command to calculate the needed
-auto-correlation.  See the doc page for the <a class="reference internal" href="compute_heat_flux.html"><em>compute heat/flux</em></a> command for an example input script
+formalism using additional LAMMPS commands, such as the <A HREF = "fix_ave_correlate.html">fix
+ave/correlate</A> command to calculate the needed
+auto-correlation.  See the doc page for the <A HREF = "compute_heat_flux.html">compute
+heat/flux</A> command for an example input script
 that calculates the thermal conductivity of solid Ar via the GK
-formalism.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="calculating-viscosity">
-<span id="howto-21"></span><h2>6.21. Calculating viscosity<a class="headerlink" href="#calculating-viscosity" title="Permalink to this headline">¶</a></h2>
-<p>The shear viscosity eta of a fluid can be measured in at least 4 ways
+formalism.
+</P>
+<HR>
+
+<A NAME = "howto_21"></A><H4>6.21 Calculating viscosity 
+</H4>
+<P>The shear viscosity eta of a fluid can be measured in at least 4 ways
 using various options in LAMMPS.  See the examples/VISCOSITY directory
 for scripts that implement the 4 methods discussed here for a simple
-Lennard-Jones fluid model.  Also, see <a class="reference internal" href="#howto-20"><span>this section</span></a> of the manual for an analogous
-discussion for thermal conductivity.</p>
-<p>Eta is a measure of the propensity of a fluid to transmit momentum in
+Lennard-Jones fluid model.  Also, see <A HREF = "Section_howto.html#howto_20">this
+section</A> of the manual for an analogous
+discussion for thermal conductivity.
+</P>
+<P>Eta is a measure of the propensity of a fluid to transmit momentum in
 a direction perpendicular to the direction of velocity or momentum
 flow.  Alternatively it is the resistance the fluid has to being
-sheared.  It is given by</p>
-<p>J = -eta grad(Vstream)</p>
-<p>where J is the momentum flux in units of momentum per area per time.
+sheared.  It is given by
+</P>
+<P>J = -eta grad(Vstream)
+</P>
+<P>where J is the momentum flux in units of momentum per area per time.
 and grad(Vstream) is the spatial gradient of the velocity of the fluid
 moving in another direction, normal to the area through which the
-momentum flows.  Viscosity thus has units of pressure-time.</p>
-<p>The first method is to perform a non-equlibrium MD (NEMD) simulation
-by shearing the simulation box via the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a>
-command, and using the <a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a> command to
+momentum flows.  Viscosity thus has units of pressure-time.
+</P>
+<P>The first method is to perform a non-equlibrium MD (NEMD) simulation
+by shearing the simulation box via the <A HREF = "fix_deform.html">fix deform</A>
+command, and using the <A HREF = "fix_nvt_sllod.html">fix nvt/sllod</A> command to
 thermostat the fluid via the SLLOD equations of motion.
 Alternatively, as a second method, one or more moving walls can be
 used to shear the fluid in between them, again with some kind of
 thermostat that modifies only the thermal (non-shearing) components of
-velocity to prevent the fluid from heating up.</p>
-<p>In both cases, the velocity profile setup in the fluid by this
-procedure can be monitored by the <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a> command, which determines
+velocity to prevent the fluid from heating up.
+</P>
+<P>In both cases, the velocity profile setup in the fluid by this
+procedure can be monitored by the <A HREF = "fix_ave_spatial.html">fix
+ave/spatial</A> command, which determines
 grad(Vstream) in the equation above.  E.g. the derivative in the
 y-direction of the Vx component of fluid motion or grad(Vstream) =
 dVx/dy.  The Pxy off-diagonal component of the pressure or stress
-tensor, as calculated by the <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a>
+tensor, as calculated by the <A HREF = "compute_pressure.html">compute pressure</A>
 command, can also be monitored, which is the J term in the equation
-above.  See <a class="reference internal" href="#howto-13"><span>this section</span></a> of the manual
-for details on NEMD simulations.</p>
-<p>The third method is to perform a reverse non-equilibrium MD simulation
-using the <a class="reference internal" href="fix_viscosity.html"><em>fix viscosity</em></a> command which implements
+above.  See <A HREF = "Section_howto.html#howto_13">this section</A> of the manual
+for details on NEMD simulations.
+</P>
+<P>The third method is to perform a reverse non-equilibrium MD simulation
+using the <A HREF = "fix_viscosity.html">fix viscosity</A> command which implements
 the rNEMD algorithm of Muller-Plathe.  Momentum in one dimension is
 swapped between atoms in two different layers of the simulation box in
 a different dimension.  This induces a velocity gradient which can be
-monitored with the <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a> command.
+monitored with the <A HREF = "fix_ave_spatial.html">fix ave/spatial</A> command.
 The fix tallies the cummulative momentum transfer that it performs.
-See the <a class="reference internal" href="fix_viscosity.html"><em>fix viscosity</em></a> command for details.</p>
-<p>The fourth method is based on the Green-Kubo (GK) formula which
+See the <A HREF = "fix_viscosity.html">fix viscosity</A> command for details.
+</P>
+<P>The fourth method is based on the Green-Kubo (GK) formula which
 relates the ensemble average of the auto-correlation of the
 stress/pressure tensor to eta.  This can be done in a steady-state
 equilibrated simulation which is in contrast to the two preceding
 non-equilibrium methods, where momentum flows continuously through the
-simulation box.</p>
-<p>Here is an example input script that calculates the viscosity of
-liquid Ar via the GK formalism:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="c"># Sample LAMMPS input script for viscosity of liquid Ar</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>units       real
+simulation box.
+</P>
+<P>Here is an example input script that calculates the viscosity of
+liquid Ar via the GK formalism:
+</P>
+<PRE># Sample LAMMPS input script for viscosity of liquid Ar 
+</PRE>
+<PRE>units       real
 variable    T equal 86.4956
 variable    V equal vol
 variable    dt equal 4.0
 variable    p equal 400     # correlation length
 variable    s equal 5       # sample interval
-variable    d equal $p*$s   # dump interval
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre><span class="c"># convert from LAMMPS real units to SI</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>variable    kB equal 1.3806504e-23    # [J/K/** Boltzmann
+variable    d equal $p*$s   # dump interval 
+</PRE>
+<PRE># convert from LAMMPS real units to SI 
+</PRE>
+<PRE>variable    kB equal 1.3806504e-23    # [J/K/</B> Boltzmann
 variable    atm2Pa equal 101325.0
 variable    A2m equal 1.0e-10
 variable    fs2s equal 1.0e-15
-variable    convert equal ${atm2Pa}*${atm2Pa}*${fs2s}*${A2m}*${A2m}*${A2m}
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre><span class="c"># setup problem</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>dimension    3
+variable    convert equal ${atm2Pa}*${atm2Pa}*${fs2s}*${A2m}*${A2m}*${A2m} 
+</PRE>
+<PRE># setup problem 
+</PRE>
+<PRE>dimension    3
 boundary     p p p
 lattice      fcc 5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
 region       box block 0 4 0 4 0 4
 create_box   1 box
 create_atoms 1 box
-mass      1 39.948
+mass	     1 39.948
 pair_style   lj/cut 13.0
 pair_coeff   * * 0.2381 3.405
 timestep     ${dt}
-thermo            $d
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre><span class="c"># equilibration and thermalization</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>velocity     all create $T 102486 mom yes rot yes dist gaussian
+thermo	     $d 
+</PRE>
+<PRE># equilibration and thermalization 
+</PRE>
+<PRE>velocity     all create $T 102486 mom yes rot yes dist gaussian
 fix          NVT all nvt temp $T $T 10 drag 0.2
-run          8000
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre><span class="c"># viscosity calculation, switch to NVE if desired</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre><span class="c">#unfix       NVT</span>
-<span class="c">#fix         NVE all nve</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>reset_timestep 0
+run          8000 
+</PRE>
+<PRE># viscosity calculation, switch to NVE if desired 
+</PRE>
+<PRE>#unfix       NVT
+#fix         NVE all nve 
+</PRE>
+<PRE>reset_timestep 0
 variable     pxy equal pxy
 variable     pxz equal pxz
 variable     pyz equal pyz
-fix          SS all ave/correlate $s $p $d &amp;
+fix          SS all ave/correlate $s $p $d &
              v_pxy v_pxz v_pyz type auto file S0St.dat ave running
 variable     scale equal ${convert}/(${kB}*$T)*$V*$s*${dt}
 variable     v11 equal trap(f_SS[3])*${scale}
@@ -2166,211 +2124,200 @@ thermo_style custom step temp press v_pxy v_pxz v_pyz v_v11 v_v22 v_v33
 run          100000
 variable     v equal (v_v11+v_v22+v_v33)/3.0
 variable     ndens equal count(all)/vol
-print        &quot;average viscosity: $v [Pa.s/** @ $T K, ${ndens} /A^3&quot;
-</pre></div>
-</div>
-<hr class="docutils" />
-</div>
-<div class="section" id="calculating-a-diffusion-coefficient">
-<span id="howto-22"></span><h2>6.22. Calculating a diffusion coefficient<a class="headerlink" href="#calculating-a-diffusion-coefficient" title="Permalink to this headline">¶</a></h2>
-<p>The diffusion coefficient D of a material can be measured in at least
+print        "average viscosity: $v [Pa.s/</B> @ $T K, ${ndens} /A^3" 
+</PRE>
+<HR>
+
+<A NAME = "howto_22"></A><H4>6.22 Calculating a diffusion coefficient 
+</H4>
+<P>The diffusion coefficient D of a material can be measured in at least
 2 ways using various options in LAMMPS.  See the examples/DIFFUSE
 directory for scripts that implement the 2 methods discussed here for
-a simple Lennard-Jones fluid model.</p>
-<p>The first method is to measure the mean-squared displacement (MSD) of
-the system, via the <a class="reference internal" href="compute_msd.html"><em>compute msd</em></a> command.  The slope
+a simple Lennard-Jones fluid model.
+</P>
+<P>The first method is to measure the mean-squared displacement (MSD) of
+the system, via the <A HREF = "compute_msd.html">compute msd</A> command.  The slope
 of the MSD versus time is proportional to the diffusion coefficient.
 The instantaneous MSD values can be accumulated in a vector via the
-<a class="reference internal" href="fix_vector.html"><em>fix vector</em></a> command, and a line fit to the vector to
-compute its slope via the <a class="reference internal" href="variable.html"><em>variable slope</em></a> function, and
-thus extract D.</p>
-<p>The second method is to measure the velocity auto-correlation function
-(VACF) of the system, via the <a class="reference internal" href="compute_vacf.html"><em>compute vacf</em></a>
+<A HREF = "fix_vector.html">fix vector</A> command, and a line fit to the vector to
+compute its slope via the <A HREF = "variable.html">variable slope</A> function, and
+thus extract D.
+</P>
+<P>The second method is to measure the velocity auto-correlation function
+(VACF) of the system, via the <A HREF = "compute_vacf.html">compute vacf</A>
 command.  The time-integral of the VACF is proportional to the
 diffusion coefficient.  The instantaneous VACF values can be
-accumulated in a vector via the <a class="reference internal" href="fix_vector.html"><em>fix vector</em></a> command,
-and time integrated via the <a class="reference internal" href="variable.html"><em>variable trap</em></a> function,
-and thus extract D.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="using-chunks-to-calculate-system-properties">
-<span id="howto-23"></span><h2>6.23. Using chunks to calculate system properties<a class="headerlink" href="#using-chunks-to-calculate-system-properties" title="Permalink to this headline">¶</a></h2>
-<p>In LAMMS, &#8220;chunks&#8221; are collections of atoms, as defined by the
-<a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command, which assigns
+accumulated in a vector via the <A HREF = "fix_vector.html">fix vector</A> command,
+and time integrated via the <A HREF = "variable.html">variable trap</A> function,
+and thus extract D.
+</P>
+<HR>
+
+<A NAME = "howto_23"></A><H4>6.23 Using chunks to calculate system properties 
+</H4>
+<P>In LAMMS, "chunks" are collections of atoms, as defined by the
+<A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command, which assigns
 each atom to a chunk ID (or to no chunk at all).  The number of chunks
 and the assignment of chunk IDs to atoms can be static or change over
-time.  Examples of &#8220;chunks&#8221; are molecules or spatial bins or atoms
-with similar values (e.g. coordination number or potential energy).</p>
-<p>The per-atom chunk IDs can be used as input to two other kinds of
-commands, to calculate various properties of a system:</p>
-<ul class="simple">
-<li><a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a></li>
-<li>any of the <a class="reference internal" href="compute.html"><em>compute */chunk</em></a> commands</li>
-</ul>
-<p>Here, each of the 3 kinds of chunk-related commands is briefly
+time.  Examples of "chunks" are molecules or spatial bins or atoms
+with similar values (e.g. coordination number or potential energy).
+</P>
+<P>The per-atom chunk IDs can be used as input to two other kinds of
+commands, to calculate various properties of a system:
+</P>
+<UL><LI><A HREF = "fix_ave_chunk.html">fix ave/chunk</A>
+<LI>any of the <A HREF = "compute.html">compute */chunk</A> commands 
+</UL>
+<P>Here, each of the 3 kinds of chunk-related commands is briefly
 overviewed.  Then some examples are given of how to compute different
-properties with chunk commands.</p>
-<div class="section" id="compute-chunk-atom-command">
-<h3>6.23.1. Compute chunk/atom command:<a class="headerlink" href="#compute-chunk-atom-command" title="Permalink to this headline">¶</a></h3>
-<p>This compute can assign atoms to chunks of various styles.  Only atoms
+properties with chunk commands.
+</P>
+<H5>Compute chunk/atom command: 
+</H5>
+<P>This compute can assign atoms to chunks of various styles.  Only atoms
 in the specified group and optional specified region are assigned to a
-chunk.  Here are some possible chunk definitions:</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="31%" />
-<col width="69%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>atoms in same molecule</td>
-<td>chunk ID = molecule ID</td>
-</tr>
-<tr class="row-even"><td>atoms of same atom type</td>
-<td>chunk ID = atom type</td>
-</tr>
-<tr class="row-odd"><td>all atoms with same atom property (charge, radius, etc)</td>
-<td>chunk ID = output of compute property/atom</td>
-</tr>
-<tr class="row-even"><td>atoms in same cluster</td>
-<td>chunk ID = output of <a class="reference internal" href="compute_cluster_atom.html"><em>compute cluster/atom</em></a> command</td>
-</tr>
-<tr class="row-odd"><td>atoms in same spatial bin</td>
-<td>chunk ID = bin ID</td>
-</tr>
-<tr class="row-even"><td>atoms in same rigid body</td>
-<td>chunk ID = molecule ID used to define rigid bodies</td>
-</tr>
-<tr class="row-odd"><td>atoms with similar potential energy</td>
-<td>chunk ID = output of <a class="reference internal" href="compute_pe_atom.html"><em>compute pe/atom</em></a></td>
-</tr>
-<tr class="row-even"><td>atoms with same local defect structure</td>
-<td>chunk ID = output of <a class="reference internal" href="compute_centro_atom.html"><em>compute centro/atom</em></a> or <a class="reference internal" href="compute_coord_atom.html"><em>compute coord/atom</em></a> command</td>
-</tr>
-</tbody>
-</table>
-<p>Note that chunk IDs are integer values, so for atom properties or
+chunk.  Here are some possible chunk definitions:
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >atoms in same molecule </TD><TD > chunk ID = molecule ID </TD></TR>
+<TR><TD >atoms of same atom type </TD><TD > chunk ID = atom type </TD></TR>
+<TR><TD >all atoms with same atom property (charge, radius, etc) </TD><TD > chunk ID = output of compute property/atom </TD></TR>
+<TR><TD >atoms in same cluster </TD><TD > chunk ID = output of <A HREF = "compute_cluster_atom.html">compute cluster/atom</A> command </TD></TR>
+<TR><TD >atoms in same spatial bin </TD><TD > chunk ID = bin ID </TD></TR>
+<TR><TD >atoms in same rigid body </TD><TD > chunk ID = molecule ID used to define rigid bodies </TD></TR>
+<TR><TD >atoms with similar potential energy </TD><TD > chunk ID = output of <A HREF = "compute_pe_atom.html">compute pe/atom</A> </TD></TR>
+<TR><TD >atoms with same local defect structure </TD><TD > chunk ID = output of <A HREF = "compute_centro_atom.html">compute centro/atom</A> or <A HREF = "compute_coord_atom.html">compute coord/atom</A> command 
+</TD></TR></TABLE></DIV>
+
+<P>Note that chunk IDs are integer values, so for atom properties or
 computes that produce a floating point value, they will be truncated
 to an integer.  You could also use the compute in a variable that
-scales the floating point value to spread it across multiple intergers.</p>
-<p>Spatial bins can be of various kinds, e.g. 1d bins = slabs, 2d bins =
-pencils, 3d bins = boxes, spherical bins, cylindrical bins.</p>
-<p>This compute also calculates the number of chunks <em>Nchunk</em>, which is
-used by other commands to tally per-chunk data.  <em>Nchunk</em> can be a
+scales the floating point value to spread it across multiple intergers.
+</P>
+<P>Spatial bins can be of various kinds, e.g. 1d bins = slabs, 2d bins =
+pencils, 3d bins = boxes, spherical bins, cylindrical bins.
+</P>
+<P>This compute also calculates the number of chunks <I>Nchunk</I>, which is
+used by other commands to tally per-chunk data.  <I>Nchunk</I> can be a
 static value or change over time (e.g. the number of clusters).  The
 chunk ID for an individual atom can also be static (e.g. a molecule
-ID), or dynamic (e.g. what spatial bin an atom is in as it moves).</p>
-<p>Note that this compute allows the per-atom output of other
-<a class="reference internal" href="compute.html"><em>computes</em></a>, <a class="reference internal" href="fix.html"><em>fixes</em></a>, and
-<a class="reference internal" href="variable.html"><em>variables</em></a> to be used to define chunk IDs for each
+ID), or dynamic (e.g. what spatial bin an atom is in as it moves).
+</P>
+<P>Note that this compute allows the per-atom output of other
+<A HREF = "compute.html">computes</A>, <A HREF = "fix.html">fixes</A>, and
+<A HREF = "variable.html">variables</A> to be used to define chunk IDs for each
 atom.  This means you can write your own compute or fix to output a
 per-atom quantity to use as chunk ID.  See
-<a class="reference internal" href="Section_modify.html"><em>Section_modify</em></a> of the documentation for how to
-do this.  You can also define a <a class="reference internal" href="variable.html"><em>per-atom variable</em></a> in
+<A HREF = "Section_modify.html">Section_modify</A> of the documentation for how to
+do this.  You can also define a <A HREF = "variable.html">per-atom variable</A> in
 the input script that uses a formula to generate a chunk ID for each
-atom.</p>
-</div>
-<div class="section" id="fix-ave-chunk-command">
-<h3>6.23.2. Fix ave/chunk command:<a class="headerlink" href="#fix-ave-chunk-command" title="Permalink to this headline">¶</a></h3>
-<p>This fix takes the ID of a <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command as input.  For each chunk,
+atom.
+</P>
+<H5>Fix ave/chunk command: 
+</H5>
+<P>This fix takes the ID of a <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command as input.  For each chunk,
 it then sums one or more specified per-atom values over the atoms in
 each chunk.  The per-atom values can be any atom property, such as
 velocity, force, charge, potential energy, kinetic energy, stress,
 etc.  Additional keywords are defined for per-chunk properties like
 density and temperature.  More generally any per-atom value generated
-by other <a class="reference internal" href="compute.html"><em>computes</em></a>, <a class="reference internal" href="fix.html"><em>fixes</em></a>, and <a class="reference internal" href="variable.html"><em>per-atom variables</em></a>, can be summed over atoms in each chunk.</p>
-<p>Similar to other averaging fixes, this fix allows the summed per-chunk
+by other <A HREF = "compute.html">computes</A>, <A HREF = "fix.html">fixes</A>, and <A HREF = "variable.html">per-atom
+variables</A>, can be summed over atoms in each chunk.
+</P>
+<P>Similar to other averaging fixes, this fix allows the summed per-chunk
 values to be time-averaged in various ways, and output to a file.  The
 fix produces a global array as output with one row of values per
-chunk.</p>
-</div>
-<div class="section" id="compute-chunk-commands">
-<h3>6.23.3. Compute <a href="#id68"><span class="problematic" id="id69">*</span></a>/chunk commands:<a class="headerlink" href="#compute-chunk-commands" title="Permalink to this headline">¶</a></h3>
-<p>Currently the following computes operate on chunks of atoms to produce
-per-chunk values.</p>
-<ul class="simple">
-<li><a class="reference internal" href="compute_com_chunk.html"><em>compute com/chunk</em></a></li>
-<li><a class="reference internal" href="compute_gyration_chunk.html"><em>compute gyration/chunk</em></a></li>
-<li><a class="reference internal" href="compute_inertia_chunk.html"><em>compute inertia/chunk</em></a></li>
-<li><a class="reference internal" href="compute_msd_chunk.html"><em>compute msd/chunk</em></a></li>
-<li><a class="reference internal" href="compute_property_chunk.html"><em>compute property/chunk</em></a></li>
-<li><a class="reference internal" href="compute_temp_chunk.html"><em>compute temp/chunk</em></a></li>
-<li><a class="reference internal" href="compute_vcm_chunk.html"><em>compute torque/chunk</em></a></li>
-<li><a class="reference internal" href="compute_vcm_chunk.html"><em>compute vcm/chunk</em></a></li>
-</ul>
-<p>They each take the ID of a <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command as input.  As their names
+chunk.
+</P>
+<H5>Compute */chunk commands: 
+</H5>
+<P>Currently the following computes operate on chunks of atoms to produce
+per-chunk values.
+</P>
+<UL><LI><A HREF = "compute_com_chunk.html">compute com/chunk</A>
+<LI><A HREF = "compute_gyration_chunk.html">compute gyration/chunk</A>
+<LI><A HREF = "compute_inertia_chunk.html">compute inertia/chunk</A>
+<LI><A HREF = "compute_msd_chunk.html">compute msd/chunk</A>
+<LI><A HREF = "compute_property_chunk.html">compute property/chunk</A>
+<LI><A HREF = "compute_temp_chunk.html">compute temp/chunk</A>
+<LI><A HREF = "compute_vcm_chunk.html">compute torque/chunk</A>
+<LI><A HREF = "compute_vcm_chunk.html">compute vcm/chunk</A> 
+</UL>
+<P>They each take the ID of a <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command as input.  As their names
 indicate, they calculate the center-of-mass, radius of gyration,
 moments of inertia, mean-squared displacement, temperature, torque,
-and velocity of center-of-mass for each chunk of atoms.  The <a class="reference internal" href="compute_property_chunk.html"><em>compute property/chunk</em></a> command can tally the
-count of atoms in each chunk and extract other per-chunk properties.</p>
-<p>The reason these various calculations are not part of the <a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk command</em></a>, is that each requires a more
+and velocity of center-of-mass for each chunk of atoms.  The <A HREF = "compute_property_chunk.html">compute
+property/chunk</A> command can tally the
+count of atoms in each chunk and extract other per-chunk properties.
+</P>
+<P>The reason these various calculations are not part of the <A HREF = "fix_ave_chunk.html">fix
+ave/chunk command</A>, is that each requires a more
 complicated operation than simply summing and averaging over per-atom
 values in each chunk.  For example, many of them require calculation
 of a center of mass, which requires summing mass*position over the
-atoms and then dividing by summed mass.</p>
-<p>All of these computes produce a global vector or global array as
+atoms and then dividing by summed mass.
+</P>
+<P>All of these computes produce a global vector or global array as
 output, wih one or more values per chunk.  They can be used
-in various ways:</p>
-<ul class="simple">
-<li>As input to the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command, which can
-write the values to a file and optionally time average them.</li>
-<li>As input to the <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a> command to
+in various ways:
+</P>
+<UL><LI>As input to the <A HREF = "fix_ave_time.html">fix ave/time</A> command, which can
+write the values to a file and optionally time average them. 
+
+<LI>As input to the <A HREF = "fix_ave_histo.html">fix ave/histo</A> command to
 histogram values across chunks.  E.g. a histogram of cluster sizes or
-molecule diffusion rates.</li>
-<li>As input to special functions of <a class="reference internal" href="variable.html"><em>equal-style variables</em></a>, like sum() and max().  E.g. to find the
-largest cluster or fastest diffusing molecule.</li>
-</ul>
-</div>
-<div class="section" id="example-calculations-with-chunks">
-<h3>6.23.4. Example calculations with chunks<a class="headerlink" href="#example-calculations-with-chunks" title="Permalink to this headline">¶</a></h3>
-<p>Here are eaxmples using chunk commands to calculate various
-properties:</p>
-<ol class="arabic simple">
-<li>Average velocity in each of 1000 2d spatial bins:</li>
-</ol>
-<div class="highlight-python"><div class="highlight"><pre>compute cc1 all chunk/atom bin/2d x 0.0 0.1 y lower 0.01 units reduced
-fix 1 all ave/chunk 100 10 1000 cc1 vx vy file tmp.out
-</pre></div>
-</div>
-<p>(2) Temperature in each spatial bin, after subtracting a flow
-velocity:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute cc1 all chunk/atom bin/2d x 0.0 0.1 y lower 0.1 units reduced
+molecule diffusion rates. 
+
+<LI>As input to special functions of <A HREF = "variable.html">equal-style
+variables</A>, like sum() and max().  E.g. to find the
+largest cluster or fastest diffusing molecule. 
+</UL>
+<H5>Example calculations with chunks 
+</H5>
+<P>Here are eaxmples using chunk commands to calculate various
+properties:
+</P>
+<P>(1) Average velocity in each of 1000 2d spatial bins:
+</P>
+<PRE>compute cc1 all chunk/atom bin/2d x 0.0 0.1 y lower 0.01 units reduced
+fix 1 all ave/chunk 100 10 1000 cc1 vx vy file tmp.out 
+</PRE>
+<P>(2) Temperature in each spatial bin, after subtracting a flow
+velocity:
+</P>
+<PRE>compute cc1 all chunk/atom bin/2d x 0.0 0.1 y lower 0.1 units reduced
 compute vbias all temp/profile 1 0 0 y 10
-fix 1 all ave/chunk 100 10 1000 cc1 temp bias vbias file tmp.out
-</pre></div>
-</div>
-<ol class="arabic simple" start="3">
-<li>Center of mass of each molecule:</li>
-</ol>
-<div class="highlight-python"><div class="highlight"><pre>compute cc1 all chunk/atom molecule
+fix 1 all ave/chunk 100 10 1000 cc1 temp bias vbias file tmp.out 
+</PRE>
+<P>(3) Center of mass of each molecule:
+</P>
+<PRE>compute cc1 all chunk/atom molecule
 compute myChunk all com/chunk cc1
-fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector
-</pre></div>
-</div>
-<ol class="arabic simple" start="4">
-<li>Total force on each molecule and ave/max across all molecules:</li>
-</ol>
-<div class="highlight-python"><div class="highlight"><pre>compute cc1 all chunk/atom molecule
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
+</PRE>
+<P>(4) Total force on each molecule and ave/max across all molecules:
+</P>
+<PRE>compute cc1 all chunk/atom molecule
 fix 1 all ave/chunk 1000 1 1000 cc1 fx fy fz file tmp.out
-variable xave equal ave(f_1**2**)
-variable xmax equal max(f_1**2**)
+variable xave equal ave(f_1<B>2</B>)
+variable xmax equal max(f_1<B>2</B>)
 thermo 1000
-thermo_style custom step temp v_xave v_xmax
-</pre></div>
-</div>
-<ol class="arabic simple" start="5">
-<li>Histogram of cluster sizes:</li>
-</ol>
-<div class="highlight-python"><div class="highlight"><pre>compute cluster all cluster/atom 1.0
+thermo_style custom step temp v_xave v_xmax 
+</PRE>
+<P>(5) Histogram of cluster sizes:
+</P>
+<PRE>compute cluster all cluster/atom 1.0
 compute cc1 all chunk/atom c_cluster compress yes
 compute size all property/chunk cc1 count
-fix 1 all ave/histo 100 1 100 0 20 20 c_size mode vector ave running beyond ignore file tmp.histo
-</pre></div>
-</div>
-<hr class="docutils" />
-</div>
-</div>
-<div class="section" id="setting-parameters-for-the-kspace-style-pppm-disp-command">
-<span id="howto-24"></span><h2>6.24. Setting parameters for the <a class="reference internal" href="kspace_style.html"><em>kspace_style pppm/disp</em></a> command<a class="headerlink" href="#setting-parameters-for-the-kspace-style-pppm-disp-command" title="Permalink to this headline">¶</a></h2>
-<p>The PPPM method computes interactions by splitting the pair potential
+fix 1 all ave/histo 100 1 100 0 20 20 c_size mode vector ave running beyond ignore file tmp.histo 
+</PRE>
+<HR>
+
+<A NAME = "howto_24"></A><H4>6.24 Setting parameters for the <A HREF = "kspace_style.html">kspace_style pppm/disp</A> command 
+</H4>
+<P>The PPPM method computes interactions by splitting the pair potential
 into two parts, one of which is computed in a normal pairwise fashion,
 the so-called real-space part, and one of which is computed using the
 Fourier transform, the so called reciprocal-space or kspace part.  For
@@ -2387,30 +2334,33 @@ real-space error of the PPPM for dispersion has a clear physical
 interpretation: the underprediction of cohesion. As a consequence, the
 real-space error has a much stronger effect than the kspace error on
 simulation results for pppm/disp.  Parameters must thus be chosen in a
-way that this error is much smaller than the kspace error.</p>
-<p>When using pppm/disp and not making any specifications on the PPPM
+way that this error is much smaller than the kspace error.
+</P>
+<P>When using pppm/disp and not making any specifications on the PPPM
 parameters via the kspace modify command, parameters will be tuned
 such that the real-space error and the kspace error are equal.  This
 will result in simulations that are either inaccurate or slow, both of
 which is not desirable. For selecting parameters for the pppm/disp
 that provide fast and accurate simulations, there are two approaches,
-which both have their up- and downsides.</p>
-<p>The first approach is to set desired real-space an kspace accuracies
-via the <em>kspace_modify force/disp/real</em> and <em>kspace_modify
-force/disp/kspace</em> commands. Note that the accuracies have to be
+which both have their up- and downsides.
+</P>
+<P>The first approach is to set desired real-space an kspace accuracies
+via the <I>kspace_modify force/disp/real</I> and <I>kspace_modify
+force/disp/kspace</I> commands. Note that the accuracies have to be
 specified in force units and are thus dependend on the chosen unit
 settings. For real units, 0.0001 and 0.002 seem to provide reasonable
 accurate and efficient computations for the real-space and kspace
 accuracies.  0.002 and 0.05 work well for most systems using lj
 units. PPPM parameters will be generated based on the desired
 accuracies. The upside of this approach is that it usually provides a
-good set of parameters and will work for both the <em>kspace_modify diff
-ad</em> and <em>kspace_modify diff ik</em> options.  The downside of the method
+good set of parameters and will work for both the <I>kspace_modify diff
+ad</I> and <I>kspace_modify diff ik</I> options.  The downside of the method
 is that setting the PPPM parameters will take some time during the
-initialization of the simulation.</p>
-<p>The second approach is to set the parameters for the pppm/disp
-explicitly using the <em>kspace_modify mesh/disp</em>, <em>kspace_modify
-order/disp</em>, and <em>kspace_modify gewald/disp</em> commands. This approach
+initialization of the simulation.
+</P>
+<P>The second approach is to set the parameters for the pppm/disp
+explicitly using the <I>kspace_modify mesh/disp</I>, <I>kspace_modify
+order/disp</I>, and <I>kspace_modify gewald/disp</I> commands. This approach
 requires a more experienced user who understands well the impact of
 the choice of parameters on the simulation accuracy and
 performance. This approach provides a fast initialization of the
@@ -2420,32 +2370,36 @@ far-from-optimal conditions for other simulations. For example,
 parametes that provide accurate and fast computations for
 all-atomistic force fields can provide insufficient accuracy or
 united-atomistic force fields (which is related to that the latter
-typically have larger dispersion coefficients).</p>
-<p>To avoid inaccurate or inefficient simulations, the pppm/disp stops
+typically have larger dispersion coefficients).
+</P>
+<P>To avoid inaccurate or inefficient simulations, the pppm/disp stops
 simulations with an error message if no action is taken to control the
 PPPM parameters. If the automatic parameter generation is desired and
 real-space and kspace accuracies are desired to be equal, this error
-message can be suppressed using the <em>kspace_modify disp/auto yes</em>
-command.</p>
-<p>A reasonable approach that combines the upsides of both methods is to
-make the first run using the <em>kspace_modify force/disp/real</em> and
-<em>kspace_modify force/disp/kspace</em> commands, write down the PPPM
+message can be suppressed using the <I>kspace_modify disp/auto yes</I>
+command.
+</P>
+<P>A reasonable approach that combines the upsides of both methods is to
+make the first run using the <I>kspace_modify force/disp/real</I> and
+<I>kspace_modify force/disp/kspace</I> commands, write down the PPPM
 parameters from the outut, and specify these parameters using the
 second approach in subsequent runs (which have the same composition,
-force field, and approximately the same volume).</p>
-<p>Concerning the performance of the pppm/disp there are two more things
+force field, and approximately the same volume).
+</P>
+<P>Concerning the performance of the pppm/disp there are two more things
 to consider. The first is that when using the pppm/disp, the cutoff
 parameter does no longer affect the accuracy of the simulation
 (subject to that gewald/disp is adjusted when changing the cutoff).
 The performance can thus be increased by examining different values
 for the cutoff parameter. A lower bound for the cutoff is only set by
-the truncation error of the repulsive term of pair potentials.</p>
-<p>The second is that the mixing rule of the pair style has an impact on
+the truncation error of the repulsive term of pair potentials.
+</P>
+<P>The second is that the mixing rule of the pair style has an impact on
 the computation time when using the pppm/disp. Fastest computations
 are achieved when using the geometric mixing rule. Using the
 arithmetic mixing rule substantially increases the computational cost.
-The computational overhead can be reduced using the <em>kspace_modify
-mix/disp geom</em> and <em>kspace_modify splittol</em> commands. The first
+The computational overhead can be reduced using the <I>kspace_modify
+mix/disp geom</I> and <I>kspace_modify splittol</I> commands. The first
 command simply enforces geometric mixing of the dispersion
 coeffiecients in kspace computations.  This introduces some error in
 the computations but will also significantly speed-up the
@@ -2453,36 +2407,41 @@ simulations. The second keyword sets the accuracy with which the
 dispersion coefficients are approximated using a matrix factorization
 approach.  This may result in better accuracy then using the first
 command, but will usually also not provide an equally good increase of
-efficiency.</p>
-<p>Finally, pppm/disp can also be used when no mixing rules apply.
-This can be achieved using the <em>kspace_modify mix/disp none</em> command.
+efficiency.
+</P>
+<P>Finally, pppm/disp can also be used when no mixing rules apply.
+This can be achieved using the <I>kspace_modify mix/disp none</I> command.
 Note that the code does not check automatically whether any mixing
 rule is fulfilled. If mixing rules do not apply, the user will have
-to specify this command explicitly.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="polarizable-models">
-<span id="howto-25"></span><h2>6.25. Polarizable models<a class="headerlink" href="#polarizable-models" title="Permalink to this headline">¶</a></h2>
-<p>In polarizable force fields the charge distributions in molecules and
+to specify this command explicitly.
+</P>
+<HR>
+
+<A NAME = "howto_25"></A><H4>6.25 Polarizable models 
+</H4>
+<P>In polarizable force fields the charge distributions in molecules and
 materials respond to their electrostatic environements. Polarizable
-systems can be simulated in LAMMPS using three methods:</p>
-<ul class="simple">
-<li>the fluctuating charge method, implemented in the <a class="reference internal" href="fix_qeq.html"><em>QEQ</em></a>
-package,</li>
-<li>the adiabatic core-shell method, implemented in the
-<a class="reference internal" href="#howto-26"><span>CORESHELL</span></a> package,</li>
-<li>the thermalized Drude dipole method, implemented in the
-<a class="reference internal" href="#howto-27"><span>USER-DRUDE</span></a> package.</li>
-</ul>
-<p>The fluctuating charge method calculates instantaneous charges on
+systems can be simulated in LAMMPS using three methods:
+</P>
+<UL><LI>the fluctuating charge method, implemented in the <A HREF = "fix_qeq.html">QEQ</A>
+package, 
+
+<LI>the adiabatic core-shell method, implemented in the
+<A HREF = "#howto_26">CORESHELL</A> package, 
+
+<LI>the thermalized Drude dipole method, implemented in the
+<A HREF = "#howto_27">USER-DRUDE</A> package. 
+</UL>
+<P>The fluctuating charge method calculates instantaneous charges on
 interacting atoms based on the electronegativity equalization
-principle. It is implemented in the <a class="reference internal" href="fix_qeq.html"><em>fix qeq</em></a> which is
+principle. It is implemented in the <A HREF = "fix_qeq.html">fix qeq</A> which is
 available in several variants. It is a relatively efficient technique
 since no additional particles are introduced. This method allows for
 charge transfer between molecules or atom groups. However, because the
 charges are located at the interaction sites, off-plane components of
-polarization cannot be represented in planar molecules or atom groups.</p>
-<p>The two other methods share the same basic idea: polarizable atoms are
+polarization cannot be represented in planar molecules or atom groups.
+</P>
+<P>The two other methods share the same basic idea: polarizable atoms are
 split into one core atom and one satellite particle (called shell or
 Drude particle) attached to it by a harmonic spring.  Both atoms bear
 a charge and they represent collectively an induced electric dipole.
@@ -2491,242 +2450,255 @@ method because of additional particles and bonds. These two
 charge-on-spring methods differ in certain features, with the
 core-shell model being normally used for ionic/crystalline materials,
 whereas the so-called Drude model is normally used for molecular
-systems and fluid states.</p>
-<p>The core-shell model is applicable to crystalline materials where the
+systems and fluid states.
+</P>
+<P>The core-shell model is applicable to crystalline materials where the
 high symmetry around each site leads to stable trajectories of the
 core-shell pairs. However, bonded atoms in molecules can be so close
 that a core would interact too strongly or even capture the Drude
 particle of a neighbor. The Drude dipole model is relatively more
 complex in order to remediate this and other issues. Specifically, the
 Drude model includes specific thermostating of the core-Drude pairs
-and short-range damping of the induced dipoles.</p>
-<p>The three polarization methods can be implemented through a
+and short-range damping of the induced dipoles.
+</P>
+<P>The three polarization methods can be implemented through a
 self-consistent calculation of charges or induced dipoles at each
 timestep. In the fluctuating charge scheme this is done by the matrix
-inversion method in <a class="reference internal" href="fix_qeq.html"><em>fix qeq/point</em></a>, but for core-shell
+inversion method in <A HREF = "fix_qeq.html">fix qeq/point</A>, but for core-shell
 or Drude-dipoles the relaxed-dipoles technique would require an slow
 iterative procedure. These self-consistent solutions yield accurate
 trajectories since the additional degrees of freedom representing
 polarization are massless.  An alternative is to attribute a mass to
 the additional degrees of freedom and perform time integration using
 an extended Lagrangian technique. For the fluctuating charge scheme
-this is done by <a class="reference internal" href="fix_qeq.html"><em>fix qeq/dynamic</em></a>, and for the
+this is done by <A HREF = "fix_qeq.html">fix qeq/dynamic</A>, and for the
 charge-on-spring models by the methods outlined in the next two
 sections. The assignment of masses to the additional degrees of
 freedom can lead to unphysical trajectories if care is not exerted in
 choosing the parameters of the poarizable models and the simulation
-conditions.</p>
-<p>In the core-shell model the vibration of the shells is kept faster
+conditions.
+</P>
+<P>In the core-shell model the vibration of the shells is kept faster
 than the ionic vibrations to mimic the fast response of the
 polarizable electrons.  But in molecular systems thermalizing the
 core-Drude pairs at temperatures comparable to the rest of the
 simulation leads to several problems (kinetic energy transfer, too
 short a timestep, etc.) In order to avoid these problems the relative
 motion of the Drude particles with respect to their cores is kept
-&#8220;cold&#8221; so the vibration of the core-Drude pairs is very slow,
+"cold" so the vibration of the core-Drude pairs is very slow,
 approaching the self-consistent regime.  In both models the
 temperature is regulated using the velocities of the center of mass of
 core+shell (or Drude) pairs, but in the Drude model the actual
 relative core-Drude particle motion is thermostated separately as
-well.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="adiabatic-core-shell-model">
-<span id="howto-26"></span><h2>6.26. Adiabatic core/shell model<a class="headerlink" href="#adiabatic-core-shell-model" title="Permalink to this headline">¶</a></h2>
-<p>The adiabatic core-shell model by <a class="reference internal" href="pair_cs.html#mitchellfinchham"><span>Mitchell and Finchham</span></a> is a simple method for adding
+well.
+</P>
+<HR>
+
+<A NAME = "howto_26"></A><H4>6.26 Adiabatic core/shell model 
+</H4>
+<P>The adiabatic core-shell model by <A HREF = "#MitchellFinchham">Mitchell and
+Finchham</A> is a simple method for adding
 polarizability to a system.  In order to mimic the electron shell of
 an ion, a satellite particle is attached to it. This way the ions are
 split into a core and a shell where the latter is meant to react to
-the electrostatic environment inducing polarizability.</p>
-<p>Technically, shells are attached to the cores by a spring force f =
+the electrostatic environment inducing polarizability.
+</P>
+<P>Technically, shells are attached to the cores by a spring force f =
 k*r where k is a parametrized spring constant and r is the distance
 between the core and the shell. The charges of the core and the shell
 add up to the ion charge, thus q(ion) = q(core) + q(shell). In a
 similar fashion the mass of the ion is distributed on the core and the
-shell with the core having the larger mass.</p>
-<p>To run this model in LAMMPS, <a class="reference internal" href="atom_style.html"><em>atom_style</em></a> <em>full</em> can
+shell with the core having the larger mass.
+</P>
+<P>To run this model in LAMMPS, <A HREF = "atom_style.html">atom_style</A> <I>full</I> can
 be used since atom charge and bonds are needed.  Each kind of
 core/shell pair requires two atom types and a bond type.  The core and
 shell of a core/shell pair should be bonded to each other with a
 harmonic bond that provides the spring force. For example, a data file
-for NaCl, as found in examples/coreshell, has this format:</p>
-<div class="highlight-python"><div class="highlight"><pre>432   atoms  # core and shell atoms
-216   bonds  # number of core/shell springs
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>4     atom types  # 2 cores and 2 shells for Na and Cl
-2     bond types
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>0.0 24.09597 xlo xhi
+for NaCl, as found in examples/coreshell, has this format:
+</P>
+<PRE>432   atoms  # core and shell atoms
+216   bonds  # number of core/shell springs 
+</PRE>
+<PRE>4     atom types  # 2 cores and 2 shells for Na and Cl 
+2     bond types 
+</PRE>
+<PRE>0.0 24.09597 xlo xhi
 0.0 24.09597 ylo yhi
-0.0 24.09597 zlo zhi
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">Masses</span>       <span class="c"># core/shell mass ratio = 0.1</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>1 20.690784  # Na core
+0.0 24.09597 zlo zhi 
+</PRE>
+<PRE>Masses       # core/shell mass ratio = 0.1 
+</PRE>
+<PRE>1 20.690784  # Na core
 2 31.90500   # Cl core
 3 2.298976   # Na shell
-4 3.54500    # Cl shell
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">Atoms</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>1    1    2   1.5005    0.00000000   0.00000000   0.00000000 # core of core/shell pair 1
+4 3.54500    # Cl shell 
+</PRE>
+<PRE>Atoms 
+</PRE>
+<PRE>1    1    2   1.5005    0.00000000   0.00000000   0.00000000 # core of core/shell pair 1
 2    1    4  -2.5005    0.00000000   0.00000000   0.00000000 # shell of core/shell pair 1
 3    2    1   1.5056    4.01599500   4.01599500   4.01599500 # core of core/shell pair 2
-4    2    3  -0.5056    4.01599500   4.01599500   4.01599500 # shell of core/shell pair 2
-(...)
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">Bonds</span>   <span class="c"># Bond topology for spring forces</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>1     2     1     2   # spring for core/shell pair 1
-2     2     3     4   # spring for core/shell pair 2
-(...)
-</pre></div>
-</div>
-<p>Non-Coulombic (e.g. Lennard-Jones) pairwise interactions are only
+4    2    3  -0.5056    4.01599500   4.01599500   4.01599500 # shell of core/shell pair 2 
+(...) 
+</PRE>
+<PRE>Bonds   # Bond topology for spring forces 
+</PRE>
+<PRE>1     2     1     2   # spring for core/shell pair 1
+2     2     3     4   # spring for core/shell pair 2 
+(...) 
+</PRE>
+<P>Non-Coulombic (e.g. Lennard-Jones) pairwise interactions are only
 defined between the shells.  Coulombic interactions are defined
 between all cores and shells.  If desired, additional bonds can be
-specified between cores.</p>
-<p>The <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command should be used to
+specified between cores.
+</P>
+<P>The <A HREF = "special_bonds.html">special_bonds</A> command should be used to
 turn-off the Coulombic interaction within core/shell pairs, since that
 interaction is set by the bond spring.  This is done using the
-<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command with a 1-2 weight = 0.0,
-which is the default value.</p>
-<p>Since the core/shell model permits distances of r = 0.0 between the
-core and shell, a pair style with a &#8220;cs&#8221; suffix needs to be used to
+<A HREF = "special_bonds.html">special_bonds</A> command with a 1-2 weight = 0.0,
+which is the default value.
+</P>
+<P>Since the core/shell model permits distances of r = 0.0 between the
+core and shell, a pair style with a "cs" suffix needs to be used to
 implement a valid long-range Coulombic correction.  Several such pair
-styles are provided in the CORESHELL package.  See <a class="reference internal" href="pair_cs.html"><em>this doc page</em></a> for details.  All of the core/shell enabled pair
+styles are provided in the CORESHELL package.  See <A HREF = "pair_cs.html">this doc
+page</A> for details.  All of the core/shell enabled pair
 styles require the use of a long-range Coulombic solver, as specified
-by the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command.  Either the PPPM or
-Ewald solvers can be used.</p>
-<p>For the NaCL example problem, these pair style and bond style settings
-are used:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_style      born/coul/long/cs 20.0 20.0
+by the <A HREF = "kspace_style.html">kspace_style</A> command.  Either the PPPM or
+Ewald solvers can be used.
+</P>
+<P>For the NaCL example problem, these pair style and bond style settings
+are used:
+</P>
+<PRE>pair_style      born/coul/long/cs 20.0 20.0
 pair_coeff      * *      0.0 1.000   0.00  0.00   0.00
 pair_coeff      3 3    487.0 0.23768 0.00  1.05   0.50 #Na-Na
 pair_coeff      3 4 145134.0 0.23768 0.00  6.99   8.70 #Na-Cl
-pair_coeff      4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>bond_style      harmonic
+pair_coeff      4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl 
+</PRE>
+<PRE>bond_style      harmonic
 bond_coeff      1 63.014 0.0
-bond_coeff      2 25.724 0.0
-</pre></div>
-</div>
-<p>When running dynamics with the adiabatic core/shell model, the
+bond_coeff      2 25.724 0.0 
+</PRE>
+<P>When running dynamics with the adiabatic core/shell model, the
 following issues should be considered.  Since the relative motion of
 the core and shell particles corresponds to the polarization, typical
 thermostats can alter the polarization behaviour, meaining the shell
 will not react freely to its electrostatic environment.  Therefore
-it&#8217;s typically desirable to decouple the relative motion of the
+it's typically desirable to decouple the relative motion of the
 core/shell pair, which is an imaginary degree of freedom, from the
-real physical system.  To do that, the <a class="reference internal" href="compute_temp_cs.html"><em>compute temp/cs</em></a> command can be used, in conjunction with
-any of the thermostat fixes, such as <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> or <a class="reference external" href="fix_langevin">fix langevin</a>.  This compute uses the center-of-mass velocity
+real physical system.  To do that, the <A HREF = "compute_temp_cs.html">compute
+temp/cs</A> command can be used, in conjunction with
+any of the thermostat fixes, such as <A HREF = "fix_nh.html">fix nvt</A> or <A HREF = "fix_langevin">fix
+langevin</A>.  This compute uses the center-of-mass velocity
 of the core/shell pairs to calculate a temperature, and insures that
 velocity is what is rescaled for thermostatting purposes.  The
-<a class="reference internal" href="compute_temp_cs.html"><em>compute temp/cs</em></a> command requires input of two
+<A HREF = "compute_temp_cs.html">compute temp/cs</A> command requires input of two
 groups, one for the core atoms, another for the shell atoms.  These
-can be defined using the <a class="reference internal" href="group.html"><em>group *type*</em></a> command.  Note that
+can be defined using the <A HREF = "group.html">group <I>type</I></A> command.  Note that
 to perform thermostatting using this definition of temperature, the
-<a class="reference internal" href="fix_modify.html"><em>fix modify temp</em></a> command should be used to assign the
-comptue to the thermostat fix.  Likewise the <a class="reference internal" href="thermo_modify.html"><em>thermo_modify temp</em></a> command can be used to make this temperature
-be output for the overall system.</p>
-<p>For the NaCl example, this can be done as follows:</p>
-<div class="highlight-python"><div class="highlight"><pre>group cores type 1 2
+<A HREF = "fix_modify.html">fix modify temp</A> command should be used to assign the
+comptue to the thermostat fix.  Likewise the <A HREF = "thermo_modify.html">thermo_modify
+temp</A> command can be used to make this temperature
+be output for the overall system.
+</P>
+<P>For the NaCl example, this can be done as follows:
+</P>
+<PRE>group cores type 1 2
 group shells type 3 4
 compute CSequ all temp/cs cores shells
 fix thermoberendsen all temp/berendsen 1427 1427 0.4    # thermostat for the true physical system
 fix thermostatequ all nve                               # integrator as needed for the berendsen thermostat
 fix_modify thermoberendsen temp CSequ
-thermo_modify temp CSequ                                # output of center-of-mass derived temperature
-</pre></div>
-</div>
-<p>When intializing the velocities of a system with core/shell pairs, it
+thermo_modify temp CSequ                                # output of center-of-mass derived temperature 
+</PRE>
+<P>When intializing the velocities of a system with core/shell pairs, it
 is also desirable to not introduce energy into the relative motion of
 the core/shell particles, but only assign a center-of-mass velocity to
-the pairs.  This can be done by using the <em>bias</em> keyword of the
-<a class="reference internal" href="velocity.html"><em>velocity create</em></a> command and assigning the <a class="reference internal" href="compute_temp_cs.html"><em>compute temp/cs</em></a> command to the <em>temp</em> keyword of the
-<a class="reference internal" href="velocity.html"><em>velocity</em></a> commmand, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>velocity all create 1427 134 bias yes temp CSequ
-velocity all scale 1427 temp CSequ
-</pre></div>
-</div>
-<p>It is important to note that the polarizability of the core/shell
+the pairs.  This can be done by using the <I>bias</I> keyword of the
+<A HREF = "velocity.html">velocity create</A> command and assigning the <A HREF = "compute_temp_cs.html">compute
+temp/cs</A> command to the <I>temp</I> keyword of the
+<A HREF = "velocity.html">velocity</A> commmand, e.g.
+</P>
+<PRE>velocity all create 1427 134 bias yes temp CSequ
+velocity all scale 1427 temp CSequ 
+</PRE>
+<P>It is important to note that the polarizability of the core/shell
 pairs is based on their relative motion. Therefore the choice of
 spring force and mass ratio need to ensure much faster relative motion
 of the 2 atoms within the core/shell pair than their center-of-mass
 velocity. This allow the shells to effectively react instantaneously
 to the electrostatic environment.  This fast movement also limits the
-timestep size that can be used.</p>
-<p>Additionally, the mass mismatch of the core and shell particles means
+timestep size that can be used.
+</P>
+<P>Additionally, the mass mismatch of the core and shell particles means
 that only a small amount of energy is transfered to the decoupled
 imaginary degrees of freedom.  However, this transfer will typically
 lead to a a small drift in total energy over time.  This internal
-energy can be monitored using the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> and <a class="reference internal" href="compute_temp_chunk.html"><em>compute temp/chunk</em></a> commands.  The internal kinetic
+energy can be monitored using the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> and <A HREF = "compute_temp_chunk.html">compute
+temp/chunk</A> commands.  The internal kinetic
 energies of each core/shell pair can then be summed using the sum()
-special functino of the <a class="reference internal" href="variable.html"><em>variable</em></a> command.  Or they can
-be time/averaged and output using the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>
+special functino of the <A HREF = "variable.html">variable</A> command.  Or they can
+be time/averaged and output using the <A HREF = "fix_ave_time.html">fix ave/time</A>
 command.  To use these commands, each core/shell pair must be defined
-as a &#8220;chunk&#8221;.  If each core/shell pair is defined as its own molecule,
+as a "chunk".  If each core/shell pair is defined as its own molecule,
 the molecule ID can be used to define the chunks.  If cores are bonded
 to each other to form larger molecules, then another way to define the
-chunks is to use the <a class="reference internal" href="fix_property_atom.html"><em>fix property/atom</em></a> to
+chunks is to use the <A HREF = "fix_property_atom.html">fix property/atom</A> to
 assign a core/shell ID to each atom via a special field in the data
-file read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command.  This field can
-then be accessed by the <a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a> command, to use as input to
-the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command to define the
-core/shell pairs as chunks.</p>
-<p>For example,</p>
-<div class="highlight-python"><div class="highlight"><pre>fix csinfo all property/atom i_CSID                       # property/atom command
+file read by the <A HREF = "read_data.html">read_data</A> command.  This field can
+then be accessed by the <A HREF = "compute_property_atom.html">compute
+property/atom</A> command, to use as input to
+the <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command to define the
+core/shell pairs as chunks.
+</P>
+<P>For example,
+</P>
+<PRE>fix csinfo all property/atom i_CSID                       # property/atom command
 read_data NaCl_CS_x0.1_prop.data fix csinfo NULL CS-Info  # atom property added in the data-file
 compute prop all property/atom i_CSID
 compute cs_chunk all chunk/atom c_prop
 compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0     # note the chosen degrees of freedom for the core/shell pairs
-fix ave_chunk all ave/time 10 1 10 c_cstherm file chunk.dump mode vector
-</pre></div>
-</div>
-<p>The additional section in the date file would be formatted like this:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">CS</span><span class="o">-</span><span class="n">Info</span>         <span class="c"># header of additional section</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>1   1           # column 1 = atom ID, column 2 = core/shell ID
-2   1
-3   2
-4   2
-5   3
-6   3
-7   4
-8   4
-(...)
-</pre></div>
-</div>
-<hr class="docutils" />
-</div>
-<div class="section" id="drude-induced-dipoles">
-<span id="howto-27"></span><h2>6.27. Drude induced dipoles<a class="headerlink" href="#drude-induced-dipoles" title="Permalink to this headline">¶</a></h2>
-<p>The thermalized Drude model, similarly to the <a class="reference internal" href="#howto-26"><span>core-shell</span></a>
+fix ave_chunk all ave/time 10 1 10 c_cstherm file chunk.dump mode vector 
+</PRE>
+<P>The additional section in the date file would be formatted like this:
+</P>
+<PRE>CS-Info         # header of additional section 
+</PRE>
+<PRE>1   1           # column 1 = atom ID, column 2 = core/shell ID 
+2   1   
+3   2   
+4   2   
+5   3   
+6   3   
+7   4   
+8   4   
+(...) 
+</PRE>
+<HR>
+
+<A NAME = "howto_27"></A><H4>6.27 Drude induced dipoles 
+</H4>
+<P>The thermalized Drude model, similarly to the <A HREF = "#howto_26">core-shell</A>
 model, representes induced dipoles by a pair of charges (the core atom
 and the Drude particle) connected by a harmonic spring. The Drude
 model has a number of features aimed at its use in molecular systems
-(<a class="reference internal" href="tutorial_drude.html#lamoureux"><span>Lamoureux and Roux</span></a>):</p>
-<ul class="simple">
-<li>Thermostating of the additional degrees of freedom associated with the
+(<A HREF = "#Lamoureux">Lamoureux and Roux</A>):
+</P>
+<UL><LI>Thermostating of the additional degrees of freedom associated with the
 induced dipoles at very low temperature, in terms of the reduced
 coordinates of the Drude particles with respect to their cores. This
-makes the trajectory close to that of relaxed induced dipoles.</li>
-<li>Consistent definition of 1-2 to 1-4 neighbors. A core-Drude particle
+makes the trajectory close to that of relaxed induced dipoles. 
+
+<LI>Consistent definition of 1-2 to 1-4 neighbors. A core-Drude particle
 pair represents a single (polarizable) atom, so the special screening
 factors in a covalent structure should be the same for the core and
 the Drude particle.  Drude particles have to inherit the 1-2, 1-3, 1-4
-special neighbor relations from their respective cores.</li>
-<li>Stabilization of the interactions between induced dipoles. Drude
+special neighbor relations from their respective cores. 
+
+<LI>Stabilization of the interactions between induced dipoles. Drude
 dipoles on covalently bonded atoms interact too strongly due to the
 short distances, so an atom may capture the Drude particle of a
 neighbor, or the induced dipoles within the same molecule may align
@@ -2734,123 +2706,95 @@ too much. To avoid this, damping at short range can be done by Thole
 functions (for which there are physical grounds). This Thole damping
 is applied to the point charges composing the induced dipole (the
 charge of the Drude particle and the opposite charge on the core, not
-to the total charge of the core atom).</li>
-</ul>
-<p>A detailed tutorial covering the usage of Drude induced dipoles in
-LAMMPS is <a class="reference internal" href="tutorial_drude.html"><em>available here</em></a>.</p>
-<p>As with the core-shell model, the cores and Drude particles should
+to the total charge of the core atom). 
+</UL>
+<P>A detailed tutorial covering the usage of Drude induced dipoles in
+LAMMPS is <A HREF = "tutorial_drude.html">available here</A>.
+</P>
+<P>As with the core-shell model, the cores and Drude particles should
 appear in the data file as standard atoms. The same holds for the
 springs between them, which are described by standard harmonic bonds.
 The nature of the atoms (core, Drude particle or non-polarizable) is
-specified via the <a class="reference internal" href="fix_drude.html"><em>fix drude</em></a> command.  The special
+specified via the <A HREF = "fix_drude.html">fix drude</A> command.  The special
 list of neighbors is automatically refactored to account for the
 equivalence of core and Drude particles as regards special 1-2 to 1-4
-screening. It may be necessary to use the <em>extra</em> keyword of the
-<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command. If using <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a>, make sure no Drude particle is in this fix
-group.</p>
-<p>There are two ways to thermostat the Drude particles at a low
-temperature: use either <a class="reference internal" href="fix_langevin_drude.html"><em>fix langevin/drude</em></a>
-for a Langevin thermostat, or <a class="reference internal" href="fix_drude_transform.html"><em>fix drude/transform/*</em></a> for a Nose-Hoover
-thermostat. The former requires use of the command <a class="reference internal" href="comm_modify.html"><em>comm_modify vel yes</em></a>. The latter requires two separate integration
-fixes like <em>nvt</em> or <em>npt</em>. The correct temperatures of the reduced
-degrees of freedom can be calculated using the <a class="reference internal" href="compute_temp_drude.html"><em>compute temp/drude</em></a>. This requires also to use the
-command <em>comm_modify vel yes</em>.</p>
-<p>Short-range damping of the induced dipole interactions can be achieved
-using Thole functions through the the <a class="reference internal" href="pair_thole.html"><em>pair style thole</em></a> in <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid/overlay</em></a>
-with a Coulomb pair style. It may be useful to use <em>coul/long/cs</em> or
+screening. It may be necessary to use the <I>extra</I> keyword of the
+<A HREF = "special_bonds.html">special_bonds</A> command. If using <A HREF = "fix_shake.html">fix
+shake</A>, make sure no Drude particle is in this fix
+group.
+</P>
+<P>There are two ways to thermostat the Drude particles at a low
+temperature: use either <A HREF = "fix_langevin_drude.html">fix langevin/drude</A>
+for a Langevin thermostat, or <A HREF = "fix_drude_transform.html">fix
+drude/transform/*</A> for a Nose-Hoover
+thermostat. The former requires use of the command <A HREF = "comm_modify.html">comm_modify vel
+yes</A>. The latter requires two separate integration
+fixes like <I>nvt</I> or <I>npt</I>. The correct temperatures of the reduced
+degrees of freedom can be calculated using the <A HREF = "compute_temp_drude.html">compute
+temp/drude</A>. This requires also to use the
+command <I>comm_modify vel yes</I>.
+</P>
+<P>Short-range damping of the induced dipole interactions can be achieved
+using Thole functions through the the <A HREF = "pair_thole.html">pair style
+thole</A> in <A HREF = "pair_hybrid.html">pair_style hybrid/overlay</A>
+with a Coulomb pair style. It may be useful to use <I>coul/long/cs</I> or
 similar from the CORESHELL package if the core and Drude particle come
-too close, which can cause numerical issues.</p>
-<p id="berendsen"><strong>(Berendsen)</strong> Berendsen, Grigera, Straatsma, J Phys Chem, 91,
-6269-6271 (1987).</p>
-<p id="cornell"><strong>(Cornell)</strong> Cornell, Cieplak, Bayly, Gould, Merz, Ferguson,
-Spellmeyer, Fox, Caldwell, Kollman, JACS 117, 5179-5197 (1995).</p>
-<p id="horn"><strong>(Horn)</strong> Horn, Swope, Pitera, Madura, Dick, Hura, and Head-Gordon,
-J Chem Phys, 120, 9665 (2004).</p>
-<p id="ikeshoji"><strong>(Ikeshoji)</strong> Ikeshoji and Hafskjold, Molecular Physics, 81, 251-261
-(1994).</p>
-<p id="mackerell"><strong>(MacKerell)</strong> MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field,
-Fischer, Gao, Guo, Ha, et al, J Phys Chem, 102, 3586 (1998).</p>
-<p id="mayo"><strong>(Mayo)</strong> Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909
-(1990).</p>
-<p id="jorgensen"><strong>(Jorgensen)</strong> Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem
-Phys, 79, 926 (1983).</p>
-<p id="price"><strong>(Price)</strong> Price and Brooks, J Chem Phys, 121, 10096 (2004).</p>
-<p id="shinoda"><strong>(Shinoda)</strong> Shinoda, Shiga, and Mikami, Phys Rev B, 69, 134103 (2004).</p>
-<p id="mitchellfinchham"><strong>(Mitchell and Finchham)</strong> Mitchell, Finchham, J Phys Condensed Matter,
-5, 1031-1038 (1993).</p>
-<p id="lamoureux"><strong>(Lamoureux and Roux)</strong> G. Lamoureux, B. Roux, J. Chem. Phys 119, 3025 (2003)</p>
-</div>
-</div>
+too close, which can cause numerical issues.
+</P>
+<HR>
 
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+<A NAME = "Berendsen"></A>
 
-  <hr/>
+<P><B>(Berendsen)</B> Berendsen, Grigera, Straatsma, J Phys Chem, 91,
+6269-6271 (1987).
+</P>
+<A NAME = "Cornell"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
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+<P><B>(Cornell)</B> Cornell, Cieplak, Bayly, Gould, Merz, Ferguson,
+Spellmeyer, Fox, Caldwell, Kollman, JACS 117, 5179-5197 (1995).
+</P>
+<A NAME = "Horn"></A>
 
-</footer>
+<P><B>(Horn)</B> Horn, Swope, Pitera, Madura, Dick, Hura, and Head-Gordon,
+J Chem Phys, 120, 9665 (2004).
+</P>
+<A NAME = "Ikeshoji"></A>
 
-        </div>
-      </div>
+<P><B>(Ikeshoji)</B> Ikeshoji and Hafskjold, Molecular Physics, 81, 251-261
+(1994).
+</P>
+<A NAME = "MacKerell"></A>
 
-    </section>
+<P><B>(MacKerell)</B> MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field,
+Fischer, Gao, Guo, Ha, et al, J Phys Chem, 102, 3586 (1998).
+</P>
+<A NAME = "Mayo"></A>
 
-  </div>
-  
+<P><B>(Mayo)</B> Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909
+(1990).
+</P>
+<A NAME = "Jorgensen"></A>
 
+<P><B>(Jorgensen)</B> Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem
+Phys, 79, 926 (1983).
+</P>
+<A NAME = "Price"></A>
 
-  
+<P><B>(Price)</B> Price and Brooks, J Chem Phys, 121, 10096 (2004).
+</P>
+<A NAME = "Shinoda"></A>
 
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
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+<P><B>(Shinoda)</B> Shinoda, Shiga, and Mikami, Phys Rev B, 69, 134103 (2004).
+</P>
+<A NAME = "MitchellFinchham"></A>
 
-  
+<P><B>(Mitchell and Finchham)</B> Mitchell, Finchham, J Phys Condensed Matter,
+5, 1031-1038 (1993).
+</P>
+<A NAME = "Lamoureux"></A>
 
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diff --git a/doc/Section_intro.html b/doc/Section_intro.html
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-<li class="toctree-l2"><a class="reference internal" href="#what-is-lammps">1.1. What is LAMMPS</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#lammps-features">1.2. LAMMPS features</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="#general-features">1.2.1. General features</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#particle-and-model-types">1.2.2. Particle and model types</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#force-fields">1.2.3. Force fields</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#atom-creation">1.2.4. Atom creation</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#ensembles-constraints-and-boundary-conditions">1.2.5. Ensembles, constraints, and boundary conditions</a></li>
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-<li class="toctree-l3"><a class="reference internal" href="#diagnostics">1.2.7. Diagnostics</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#output">1.2.8. Output</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#multi-replica-models">1.2.9. Multi-replica models</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#pre-and-post-processing">1.2.10. Pre- and post-processing</a></li>
-<li class="toctree-l3"><a class="reference internal" href="#specialized-features">1.2.11. Specialized features</a></li>
-</ul>
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-            
-  <div class="section" id="introduction">
-<h1>1. Introduction<a class="headerlink" href="#introduction" title="Permalink to this headline">¶</a></h1>
-<p>This section provides an overview of what LAMMPS can and can&#8217;t do,
+
+
+<HR>
+
+<H3>1. Introduction 
+</H3>
+<P>This section provides an overview of what LAMMPS can and can't do,
 describes what it means for LAMMPS to be an open-source code, and
 acknowledges the funding and people who have contributed to LAMMPS
-over the years.</p>
-<div class="line-block">
-<div class="line">1.1 <a class="reference internal" href="#intro-1"><span>What is LAMMPS</span></a></div>
-<div class="line">1.2 <a class="reference internal" href="#intro-2"><span>LAMMPS features</span></a></div>
-<div class="line">1.3 <a class="reference internal" href="#intro-3"><span>LAMMPS non-features</span></a></div>
-<div class="line">1.4 <a class="reference internal" href="#intro-4"><span>Open source distribution</span></a></div>
-<div class="line">1.5 <a class="reference internal" href="#intro-5"><span>Acknowledgments and citations</span></a></div>
-<div class="line"><br /></div>
-</div>
-<div class="section" id="what-is-lammps">
-<span id="intro-1"></span><h2>1.1. What is LAMMPS<a class="headerlink" href="#what-is-lammps" title="Permalink to this headline">¶</a></h2>
-<p>LAMMPS is a classical molecular dynamics code that models an ensemble
+over the years.
+</P>
+1.1 <A HREF = "#intro_1">What is LAMMPS</A><BR>
+1.2 <A HREF = "#intro_2">LAMMPS features</A><BR>
+1.3 <A HREF = "#intro_3">LAMMPS non-features</A><BR>
+1.4 <A HREF = "#intro_4">Open source distribution</A><BR>
+1.5 <A HREF = "#intro_5">Acknowledgments and citations</A> <BR>
+
+<HR>
+
+<HR>
+
+<A NAME = "intro_1"></A><H4>1.1 What is LAMMPS 
+</H4>
+<P>LAMMPS is a classical molecular dynamics code that models an ensemble
 of particles in a liquid, solid, or gaseous state.  It can model
 atomic, polymeric, biological, metallic, granular, and coarse-grained
-systems using a variety of force fields and boundary conditions.</p>
-<p>For examples of LAMMPS simulations, see the Publications page of the
-<a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a>.</p>
-<p>LAMMPS runs efficiently on single-processor desktop or laptop
+systems using a variety of force fields and boundary conditions.
+</P>
+<P>For examples of LAMMPS simulations, see the Publications page of the
+<A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>.
+</P>
+<P>LAMMPS runs efficiently on single-processor desktop or laptop
 machines, but is designed for parallel computers.  It will run on any
-parallel machine that compiles C++ and supports the <a class="reference external" href="http://www-unix.mcs.anl.gov/mpi">MPI</a>
+parallel machine that compiles C++ and supports the <A HREF = "http://www-unix.mcs.anl.gov/mpi">MPI</A>
 message-passing library.  This includes distributed- or shared-memory
-parallel machines and Beowulf-style clusters.</p>
-<p>LAMMPS can model systems with only a few particles up to millions or
-billions.  See <a class="reference internal" href="Section_perf.html"><em>Section_perf</em></a> for information on
+parallel machines and Beowulf-style clusters.
+</P>
+
+
+<P>LAMMPS can model systems with only a few particles up to millions or
+billions.  See <A HREF = "Section_perf.html">Section_perf</A> for information on
 LAMMPS performance and scalability, or the Benchmarks section of the
-<a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a>.</p>
-<p>LAMMPS is a freely-available open-source code, distributed under the
-terms of the <a class="reference external" href="http://www.gnu.org/copyleft/gpl.html">GNU Public License</a>, which means you can use or
-modify the code however you wish.  See <a class="reference internal" href="#intro-4"><span>this section</span></a> for a
-brief discussion of the open-source philosophy.</p>
-<p>LAMMPS is designed to be easy to modify or extend with new
+<A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>.
+</P>
+<P>LAMMPS is a freely-available open-source code, distributed under the
+terms of the <A HREF = "http://www.gnu.org/copyleft/gpl.html">GNU Public License</A>, which means you can use or
+modify the code however you wish.  See <A HREF = "#intro_4">this section</A> for a
+brief discussion of the open-source philosophy.
+</P>
+
+
+<P>LAMMPS is designed to be easy to modify or extend with new
 capabilities, such as new force fields, atom types, boundary
-conditions, or diagnostics.  See <a class="reference internal" href="Section_modify.html"><em>Section_modify</em></a>
-for more details.</p>
-<p>The current version of LAMMPS is written in C++.  Earlier versions
+conditions, or diagnostics.  See <A HREF = "Section_modify.html">Section_modify</A>
+for more details.
+</P>
+<P>The current version of LAMMPS is written in C++.  Earlier versions
 were written in F77 and F90.  See
-<a class="reference internal" href="Section_history.html"><em>Section_history</em></a> for more information on
-different versions.  All versions can be downloaded from the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a>.</p>
-<p>LAMMPS was originally developed under a US Department of Energy CRADA
+<A HREF = "Section_history.html">Section_history</A> for more information on
+different versions.  All versions can be downloaded from the <A HREF = "http://lammps.sandia.gov">LAMMPS
+WWW Site</A>.
+</P>
+<P>LAMMPS was originally developed under a US Department of Energy CRADA
 (Cooperative Research and Development Agreement) between two DOE labs
-and 3 companies.  It is distributed by <a class="reference external" href="http://www.sandia.gov">Sandia National Labs</a>.
-See <a class="reference internal" href="#intro-5"><span>this section</span></a> for more information on LAMMPS funding and
-individuals who have contributed to LAMMPS.</p>
-<p>In the most general sense, LAMMPS integrates Newton&#8217;s equations of
+and 3 companies.  It is distributed by <A HREF = "http://www.sandia.gov">Sandia National Labs</A>.
+See <A HREF = "#intro_5">this section</A> for more information on LAMMPS funding and
+individuals who have contributed to LAMMPS.
+</P>
+
+
+<P>In the most general sense, LAMMPS integrates Newton's equations of
 motion for collections of atoms, molecules, or macroscopic particles
 that interact via short- or long-range forces with a variety of
 initial and/or boundary conditions.  For computational efficiency
@@ -213,483 +85,467 @@ short distances, so that the local density of particles never becomes
 too large.  On parallel machines, LAMMPS uses spatial-decomposition
 techniques to partition the simulation domain into small 3d
 sub-domains, one of which is assigned to each processor.  Processors
-communicate and store &#8220;ghost&#8221; atom information for atoms that border
+communicate and store "ghost" atom information for atoms that border
 their sub-domain.  LAMMPS is most efficient (in a parallel sense) for
 systems whose particles fill a 3d rectangular box with roughly uniform
 density.  Papers with technical details of the algorithms used in
-LAMMPS are listed in <a class="reference internal" href="#intro-5"><span>this section</span></a>.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="lammps-features">
-<span id="intro-2"></span><h2>1.2. LAMMPS features<a class="headerlink" href="#lammps-features" title="Permalink to this headline">¶</a></h2>
-<p>This section highlights LAMMPS features, with pointers to specific
-commands which give more details.  If LAMMPS doesn&#8217;t have your
+LAMMPS are listed in <A HREF = "#intro_5">this section</A>.
+</P>
+<HR>
+
+<A NAME = "intro_2"></A><H4>1.2 LAMMPS features 
+</H4>
+<P>This section highlights LAMMPS features, with pointers to specific
+commands which give more details.  If LAMMPS doesn't have your
 favorite interatomic potential, boundary condition, or atom type, see
-<a class="reference internal" href="Section_modify.html"><em>Section_modify</em></a>, which describes how you can add
-it to LAMMPS.</p>
-<div class="section" id="general-features">
-<h3>1.2.1. General features<a class="headerlink" href="#general-features" title="Permalink to this headline">¶</a></h3>
-<ul class="simple">
-<li>runs on a single processor or in parallel</li>
-<li>distributed-memory message-passing parallelism (MPI)</li>
-<li>spatial-decomposition of simulation domain for parallelism</li>
-<li>open-source distribution</li>
-<li>highly portable C++</li>
-<li>optional libraries used: MPI and single-processor FFT</li>
-<li>GPU (CUDA and OpenCL), Intel(R) Xeon Phi(TM) coprocessors, and OpenMP support for many code features</li>
-<li>easy to extend with new features and functionality</li>
-<li>runs from an input script</li>
-<li>syntax for defining and using variables and formulas</li>
-<li>syntax for looping over runs and breaking out of loops</li>
-<li>run one or multiple simulations simultaneously (in parallel) from one script</li>
-<li>build as library, invoke LAMMPS thru library interface or provided Python wrapper</li>
-<li>couple with other codes: LAMMPS calls other code, other code calls LAMMPS, umbrella code calls both</li>
-</ul>
-</div>
-<div class="section" id="particle-and-model-types">
-<h3>1.2.2. Particle and model types<a class="headerlink" href="#particle-and-model-types" title="Permalink to this headline">¶</a></h3>
-<p>(<a class="reference internal" href="atom_style.html"><em>atom style</em></a> command)</p>
-<ul class="simple">
-<li>atoms</li>
-<li>coarse-grained particles (e.g. bead-spring polymers)</li>
-<li>united-atom polymers or organic molecules</li>
-<li>all-atom polymers, organic molecules, proteins, DNA</li>
-<li>metals</li>
-<li>granular materials</li>
-<li>coarse-grained mesoscale models</li>
-<li>finite-size spherical and ellipsoidal particles</li>
-<li>finite-size  line segment (2d) and triangle (3d) particles</li>
-<li>point dipole particles</li>
-<li>rigid collections of particles</li>
-<li>hybrid combinations of these</li>
-</ul>
-</div>
-<div class="section" id="force-fields">
-<h3>1.2.3. Force fields<a class="headerlink" href="#force-fields" title="Permalink to this headline">¶</a></h3>
-<p>(<a class="reference internal" href="pair_style.html"><em>pair style</em></a>, <a class="reference internal" href="bond_style.html"><em>bond style</em></a>,
-<a class="reference internal" href="angle_style.html"><em>angle style</em></a>, <a class="reference internal" href="dihedral_style.html"><em>dihedral style</em></a>,
-<a class="reference internal" href="improper_style.html"><em>improper style</em></a>, <a class="reference internal" href="kspace_style.html"><em>kspace style</em></a>
-commands)</p>
-<ul class="simple">
-<li>pairwise potentials: Lennard-Jones, Buckingham, Morse, Born-Mayer-Huggins,     Yukawa, soft, class 2 (COMPASS), hydrogen bond, tabulated</li>
-<li>charged pairwise potentials: Coulombic, point-dipole</li>
-<li>manybody potentials: EAM, Finnis/Sinclair EAM, modified EAM (MEAM),     embedded ion method (EIM), EDIP, ADP, Stillinger-Weber, Tersoff,     REBO, AIREBO, ReaxFF, COMB, SNAP, Streitz-Mintmire, 3-body polymorphic</li>
-<li>long-range interactions for charge, point-dipoles, and LJ dispersion:     Ewald, Wolf, PPPM (similar to particle-mesh Ewald)</li>
-<li>polarization models: <a class="reference internal" href="fix_qeq.html"><em>QEq</em></a>,     <a class="reference internal" href="Section_howto.html#howto-26"><span>core/shell model</span></a>,     <a class="reference internal" href="Section_howto.html#howto-27"><span>Drude dipole model</span></a></li>
-<li>charge equilibration (QEq via dynamic, point, shielded, Slater methods)</li>
-<li>coarse-grained potentials: DPD, GayBerne, REsquared, colloidal, DLVO</li>
-<li>mesoscopic potentials: granular, Peridynamics, SPH</li>
-<li>electron force field (eFF, AWPMD)</li>
-<li>bond potentials: harmonic, FENE, Morse, nonlinear, class 2,     quartic (breakable)</li>
-<li>angle potentials: harmonic, CHARMM, cosine, cosine/squared, cosine/periodic,     class 2 (COMPASS)</li>
-<li>dihedral potentials: harmonic, CHARMM, multi-harmonic, helix,     class 2 (COMPASS), OPLS</li>
-<li>improper potentials: harmonic, cvff, umbrella, class 2 (COMPASS)</li>
-<li>polymer potentials: all-atom, united-atom, bead-spring, breakable</li>
-<li>water potentials: TIP3P, TIP4P, SPC</li>
-<li>implicit solvent potentials: hydrodynamic lubrication, Debye</li>
-<li>force-field compatibility with common CHARMM, AMBER, DREIDING,     OPLS, GROMACS, COMPASS options</li>
-<li>access to <a class="reference external" href="http://openkim.org">KIM archive</a> of potentials via     <a class="reference internal" href="pair_kim.html"><em>pair kim</em></a></li>
-<li>hybrid potentials: multiple pair, bond, angle, dihedral, improper     potentials can be used in one simulation</li>
-<li>overlaid potentials: superposition of multiple pair potentials</li>
-</ul>
-</div>
-<div class="section" id="atom-creation">
-<h3>1.2.4. Atom creation<a class="headerlink" href="#atom-creation" title="Permalink to this headline">¶</a></h3>
-<p>(<a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="lattice.html"><em>lattice</em></a>,
-<a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>, <a class="reference internal" href="delete_atoms.html"><em>delete_atoms</em></a>,
-<a class="reference internal" href="displace_atoms.html"><em>displace_atoms</em></a>, <a class="reference internal" href="replicate.html"><em>replicate</em></a> commands)</p>
-<ul class="simple">
-<li>read in atom coords from files</li>
-<li>create atoms on one or more lattices (e.g. grain boundaries)</li>
-<li>delete geometric or logical groups of atoms (e.g. voids)</li>
-<li>replicate existing atoms multiple times</li>
-<li>displace atoms</li>
-</ul>
-</div>
-<div class="section" id="ensembles-constraints-and-boundary-conditions">
-<h3>1.2.5. Ensembles, constraints, and boundary conditions<a class="headerlink" href="#ensembles-constraints-and-boundary-conditions" title="Permalink to this headline">¶</a></h3>
-<p>(<a class="reference internal" href="fix.html"><em>fix</em></a> command)</p>
-<ul class="simple">
-<li>2d or 3d systems</li>
-<li>orthogonal or non-orthogonal (triclinic symmetry) simulation domains</li>
-<li>constant NVE, NVT, NPT, NPH, Parinello/Rahman integrators</li>
-<li>thermostatting options for groups and geometric regions of atoms</li>
-<li>pressure control via Nose/Hoover or Berendsen barostatting in 1 to 3 dimensions</li>
-<li>simulation box deformation (tensile and shear)</li>
-<li>harmonic (umbrella) constraint forces</li>
-<li>rigid body constraints</li>
-<li>SHAKE bond and angle constraints</li>
-<li>Monte Carlo bond breaking, formation, swapping</li>
-<li>atom/molecule insertion and deletion</li>
-<li>walls of various kinds</li>
-<li>non-equilibrium molecular dynamics (NEMD)</li>
-<li>variety of additional boundary conditions and constraints</li>
-</ul>
-</div>
-<div class="section" id="integrators">
-<h3>1.2.6. Integrators<a class="headerlink" href="#integrators" title="Permalink to this headline">¶</a></h3>
-<p>(<a class="reference internal" href="run.html"><em>run</em></a>, <a class="reference internal" href="run_style.html"><em>run_style</em></a>, <a class="reference internal" href="minimize.html"><em>minimize</em></a> commands)</p>
-<ul class="simple">
-<li>velocity-Verlet integrator</li>
-<li>Brownian dynamics</li>
-<li>rigid body integration</li>
-<li>energy minimization via conjugate gradient or steepest descent relaxation</li>
-<li>rRESPA hierarchical timestepping</li>
-<li>rerun command for post-processing of dump files</li>
-</ul>
-</div>
-<div class="section" id="diagnostics">
-<h3>1.2.7. Diagnostics<a class="headerlink" href="#diagnostics" title="Permalink to this headline">¶</a></h3>
-<ul class="simple">
-<li>see the various flavors of the <a class="reference internal" href="fix.html"><em>fix</em></a> and <a class="reference internal" href="compute.html"><em>compute</em></a> commands</li>
-</ul>
-</div>
-<div class="section" id="output">
-<h3>1.2.8. Output<a class="headerlink" href="#output" title="Permalink to this headline">¶</a></h3>
-<p>(<a class="reference internal" href="dump.html"><em>dump</em></a>, <a class="reference internal" href="restart.html"><em>restart</em></a> commands)</p>
-<ul class="simple">
-<li>log file of thermodynamic info</li>
-<li>text dump files of atom coords, velocities, other per-atom quantities</li>
-<li>binary restart files</li>
-<li>parallel I/O of dump and restart files</li>
-<li>per-atom quantities (energy, stress, centro-symmetry parameter, CNA, etc)</li>
-<li>user-defined system-wide (log file) or per-atom (dump file) calculations</li>
-<li>spatial and time averaging of per-atom quantities</li>
-<li>time averaging of system-wide quantities</li>
-<li>atom snapshots in native, XYZ, XTC, DCD, CFG formats</li>
-</ul>
-</div>
-<div class="section" id="multi-replica-models">
-<h3>1.2.9. Multi-replica models<a class="headerlink" href="#multi-replica-models" title="Permalink to this headline">¶</a></h3>
-<p><a class="reference internal" href="neb.html"><em>nudged elastic band</em></a>
-<a class="reference internal" href="prd.html"><em>parallel replica dynamics</em></a>
-<a class="reference internal" href="tad.html"><em>temperature accelerated dynamics</em></a>
-<a class="reference internal" href="temper.html"><em>parallel tempering</em></a></p>
-</div>
-<div class="section" id="pre-and-post-processing">
-<h3>1.2.10. Pre- and post-processing<a class="headerlink" href="#pre-and-post-processing" title="Permalink to this headline">¶</a></h3>
-<ul class="simple">
-<li>Various pre- and post-processing serial tools are packaged
-with LAMMPS; see these <a class="reference internal" href="Section_tools.html"><em>doc pages</em></a>.</li>
-<li>Our group has also written and released a separate toolkit called
-<a class="reference external" href="http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</a> which provides tools for doing setup, analysis,
+<A HREF = "Section_modify.html">Section_modify</A>, which describes how you can add
+it to LAMMPS.
+</P>
+<H5>General features 
+</H5>
+<UL><LI>  runs on a single processor or in parallel
+<LI>  distributed-memory message-passing parallelism (MPI)
+<LI>  spatial-decomposition of simulation domain for parallelism
+<LI>  open-source distribution
+<LI>  highly portable C++
+<LI>  optional libraries used: MPI and single-processor FFT
+<LI>  GPU (CUDA and OpenCL), Intel(R) Xeon Phi(TM) coprocessors, and OpenMP support for many code features
+<LI>  easy to extend with new features and functionality
+<LI>  runs from an input script
+<LI>  syntax for defining and using variables and formulas
+<LI>  syntax for looping over runs and breaking out of loops
+<LI>  run one or multiple simulations simultaneously (in parallel) from one script
+<LI>  build as library, invoke LAMMPS thru library interface or provided Python wrapper
+<LI>  couple with other codes: LAMMPS calls other code, other code calls LAMMPS, umbrella code calls both 
+</UL>
+<H5>Particle and model types 
+</H5>
+<P>(<A HREF = "atom_style.html">atom style</A> command)
+</P>
+<UL><LI>  atoms
+<LI>  coarse-grained particles (e.g. bead-spring polymers)
+<LI>  united-atom polymers or organic molecules
+<LI>  all-atom polymers, organic molecules, proteins, DNA
+<LI>  metals
+<LI>  granular materials
+<LI>  coarse-grained mesoscale models
+<LI>  finite-size spherical and ellipsoidal particles
+<LI>  finite-size  line segment (2d) and triangle (3d) particles
+<LI>  point dipole particles
+<LI>  rigid collections of particles
+<LI>  hybrid combinations of these 
+</UL>
+<H5>Force fields 
+</H5>
+<P>(<A HREF = "pair_style.html">pair style</A>, <A HREF = "bond_style.html">bond style</A>,
+<A HREF = "angle_style.html">angle style</A>, <A HREF = "dihedral_style.html">dihedral style</A>,
+<A HREF = "improper_style.html">improper style</A>, <A HREF = "kspace_style.html">kspace style</A>
+commands)
+</P>
+<UL><LI>  pairwise potentials: Lennard-Jones, Buckingham, Morse, Born-Mayer-Huggins,     Yukawa, soft, class 2 (COMPASS), hydrogen bond, tabulated
+<LI>  charged pairwise potentials: Coulombic, point-dipole
+<LI>  manybody potentials: EAM, Finnis/Sinclair EAM, modified EAM (MEAM),     embedded ion method (EIM), EDIP, ADP, Stillinger-Weber, Tersoff,     REBO, AIREBO, ReaxFF, COMB, SNAP, Streitz-Mintmire, 3-body polymorphic
+<LI>  long-range interactions for charge, point-dipoles, and LJ dispersion:     Ewald, Wolf, PPPM (similar to particle-mesh Ewald)
+<LI>  polarization models: <A HREF = "fix_qeq.html">QEq</A>,     <A HREF = "Section_howto.html#howto_26">core/shell model</A>,     <A HREF = "Section_howto.html#howto_27">Drude dipole model</A>
+<LI>  charge equilibration (QEq via dynamic, point, shielded, Slater methods)
+<LI>  coarse-grained potentials: DPD, GayBerne, REsquared, colloidal, DLVO
+<LI>  mesoscopic potentials: granular, Peridynamics, SPH
+<LI>  electron force field (eFF, AWPMD)
+<LI>  bond potentials: harmonic, FENE, Morse, nonlinear, class 2,     quartic (breakable)
+<LI>  angle potentials: harmonic, CHARMM, cosine, cosine/squared, cosine/periodic,     class 2 (COMPASS)
+<LI>  dihedral potentials: harmonic, CHARMM, multi-harmonic, helix,     class 2 (COMPASS), OPLS
+<LI>  improper potentials: harmonic, cvff, umbrella, class 2 (COMPASS)
+<LI>  polymer potentials: all-atom, united-atom, bead-spring, breakable
+<LI>  water potentials: TIP3P, TIP4P, SPC
+<LI>  implicit solvent potentials: hydrodynamic lubrication, Debye
+<LI>  force-field compatibility with common CHARMM, AMBER, DREIDING,     OPLS, GROMACS, COMPASS options
+<LI>  access to <A HREF = "http://openkim.org">KIM archive</A> of potentials via     <A HREF = "pair_kim.html">pair kim</A>
+<LI>  hybrid potentials: multiple pair, bond, angle, dihedral, improper     potentials can be used in one simulation
+<LI>  overlaid potentials: superposition of multiple pair potentials 
+</UL>
+<H5>Atom creation 
+</H5>
+<P>(<A HREF = "read_data.html">read_data</A>, <A HREF = "lattice.html">lattice</A>,
+<A HREF = "create_atoms.html">create_atoms</A>, <A HREF = "delete_atoms.html">delete_atoms</A>,
+<A HREF = "displace_atoms.html">displace_atoms</A>, <A HREF = "replicate.html">replicate</A> commands)
+</P>
+<UL><LI>  read in atom coords from files
+<LI>  create atoms on one or more lattices (e.g. grain boundaries)
+<LI>  delete geometric or logical groups of atoms (e.g. voids)
+<LI>  replicate existing atoms multiple times
+<LI>  displace atoms 
+</UL>
+<H5>Ensembles, constraints, and boundary conditions 
+</H5>
+<P>(<A HREF = "fix.html">fix</A> command) 
+</P>
+<UL><LI>  2d or 3d systems
+<LI>  orthogonal or non-orthogonal (triclinic symmetry) simulation domains
+<LI>  constant NVE, NVT, NPT, NPH, Parinello/Rahman integrators
+<LI>  thermostatting options for groups and geometric regions of atoms
+<LI>  pressure control via Nose/Hoover or Berendsen barostatting in 1 to 3 dimensions
+<LI>  simulation box deformation (tensile and shear)
+<LI>  harmonic (umbrella) constraint forces
+<LI>  rigid body constraints
+<LI>  SHAKE bond and angle constraints
+<LI>  Monte Carlo bond breaking, formation, swapping
+<LI>  atom/molecule insertion and deletion
+<LI>  walls of various kinds
+<LI>  non-equilibrium molecular dynamics (NEMD)
+<LI>  variety of additional boundary conditions and constraints 
+</UL>
+<H5>Integrators 
+</H5>
+<P>(<A HREF = "run.html">run</A>, <A HREF = "run_style.html">run_style</A>, <A HREF = "minimize.html">minimize</A> commands) 
+</P>
+<UL><LI>  velocity-Verlet integrator
+<LI>  Brownian dynamics
+<LI>  rigid body integration
+<LI>  energy minimization via conjugate gradient or steepest descent relaxation
+<LI>  rRESPA hierarchical timestepping
+<LI>  rerun command for post-processing of dump files 
+</UL>
+<H5>Diagnostics 
+</H5>
+<UL><LI>  see the various flavors of the <A HREF = "fix.html">fix</A> and <A HREF = "compute.html">compute</A> commands 
+</UL>
+<H5>Output 
+</H5>
+<P>(<A HREF = "dump.html">dump</A>, <A HREF = "restart.html">restart</A> commands) 
+</P>
+<UL><LI>  log file of thermodynamic info
+<LI>  text dump files of atom coords, velocities, other per-atom quantities
+<LI>  binary restart files
+<LI>  parallel I/O of dump and restart files
+<LI>  per-atom quantities (energy, stress, centro-symmetry parameter, CNA, etc)
+<LI>  user-defined system-wide (log file) or per-atom (dump file) calculations
+<LI>  spatial and time averaging of per-atom quantities
+<LI>  time averaging of system-wide quantities
+<LI>  atom snapshots in native, XYZ, XTC, DCD, CFG formats 
+</UL>
+<H5>Multi-replica models 
+</H5>
+<P><A HREF = "neb.html">nudged elastic band</A>
+<A HREF = "prd.html">parallel replica dynamics</A>
+<A HREF = "tad.html">temperature accelerated dynamics</A>
+<A HREF = "temper.html">parallel tempering</A>
+</P>
+<H5>Pre- and post-processing 
+</H5>
+<UL><LI>Various pre- and post-processing serial tools are packaged
+with LAMMPS; see these <A HREF = "Section_tools.html">doc pages</A>. 
+
+<LI>Our group has also written and released a separate toolkit called
+<A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</A> which provides tools for doing setup, analysis,
 plotting, and visualization for LAMMPS simulations.  Pizza.py is
-written in <a class="reference external" href="http://www.python.org">Python</a> and is available for download from <a class="reference external" href="http://www.sandia.gov/~sjplimp/pizza.html">the Pizza.py WWW site</a>.</li>
-</ul>
-</div>
-<div class="section" id="specialized-features">
-<h3>1.2.11. Specialized features<a class="headerlink" href="#specialized-features" title="Permalink to this headline">¶</a></h3>
-<p>These are LAMMPS capabilities which you may not think of as typical
-molecular dynamics options:</p>
-<ul class="simple">
-<li><a class="reference internal" href="balance.html"><em>static</em></a> and <a class="reference internal" href="fix_balance.html"><em>dynamic load-balancing</em></a></li>
-<li><a class="reference internal" href="body.html"><em>generalized aspherical particles</em></a></li>
-<li><a class="reference internal" href="fix_srd.html"><em>stochastic rotation dynamics (SRD)</em></a></li>
-<li><a class="reference internal" href="fix_imd.html"><em>real-time visualization and interactive MD</em></a></li>
-<li>calculate <a class="reference internal" href="compute_xrd.html"><em>virtual diffraction patterns</em></a></li>
-<li><a class="reference internal" href="fix_atc.html"><em>atom-to-continuum coupling</em></a> with finite elements</li>
-<li>coupled rigid body integration via the <a class="reference internal" href="fix_poems.html"><em>POEMS</em></a> library</li>
-<li><a class="reference internal" href="fix_qmmm.html"><em>QM/MM coupling</em></a></li>
-<li><a class="reference internal" href="fix_ipi.html"><em>path-integral molecular dynamics (PIMD)</em></a> and <a class="reference internal" href="fix_pimd.html"><em>this as well</em></a></li>
-<li>Monte Carlo via <a class="reference internal" href="fix_gcmc.html"><em>GCMC</em></a> and <a class="reference internal" href="fix_tfmc.html"><em>tfMC</em></a> and <code class="xref doc docutils literal"><span class="pre">atom</span> <span class="pre">swapping</span></code></li>
-<li><a class="reference internal" href="pair_dsmc.html"><em>Direct Simulation Monte Carlo</em></a> for low-density fluids</li>
-<li><a class="reference internal" href="pair_peri.html"><em>Peridynamics mesoscale modeling</em></a></li>
-<li><a class="reference internal" href="fix_lb_fluid.html"><em>Lattice Boltzmann fluid</em></a></li>
-<li><a class="reference internal" href="fix_tmd.html"><em>targeted</em></a> and <a class="reference internal" href="fix_smd.html"><em>steered</em></a> molecular dynamics</li>
-<li><a class="reference internal" href="fix_ttm.html"><em>two-temperature electron model</em></a></li>
-</ul>
-<hr class="docutils" />
-</div>
-</div>
-<div class="section" id="lammps-non-features">
-<span id="intro-3"></span><h2>1.3. LAMMPS non-features<a class="headerlink" href="#lammps-non-features" title="Permalink to this headline">¶</a></h2>
-<p>LAMMPS is designed to efficiently compute Newton&#8217;s equations of motion
+written in <A HREF = "http://www.python.org">Python</A> and is available for download from <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">the
+Pizza.py WWW site</A>. 
+</UL>
+
+
+
+
+<H5>Specialized features 
+</H5>
+<P>These are LAMMPS capabilities which you may not think of as typical
+molecular dynamics options:
+</P>
+<UL><LI><A HREF = "balance.html">static</A> and <A HREF = "fix_balance.html">dynamic load-balancing</A>
+<LI><A HREF = "body.html">generalized aspherical particles</A>
+<LI><A HREF = "fix_srd.html">stochastic rotation dynamics (SRD)</A>
+<LI><A HREF = "fix_imd.html">real-time visualization and interactive MD</A>
+<LI>calculate <A HREF = "compute_xrd.html">virtual diffraction patterns</A>
+<LI><A HREF = "fix_atc.html">atom-to-continuum coupling</A> with finite elements
+<LI>coupled rigid body integration via the <A HREF = "fix_poems.html">POEMS</A> library
+<LI><A HREF = "fix_qmmm.html">QM/MM coupling</A>
+<LI><A HREF = "fix_ipi.html">path-integral molecular dynamics (PIMD)</A> and <A HREF = "fix_pimd.html">this as well</A>
+<LI>Monte Carlo via <A HREF = "fix_gcmc.html">GCMC</A> and <A HREF = "fix_tfmc.html">tfMC</A> and <A HREF = "fix_swap.html">atom swapping</A>
+<LI><A HREF = "pair_dsmc.html">Direct Simulation Monte Carlo</A> for low-density fluids
+<LI><A HREF = "pair_peri.html">Peridynamics mesoscale modeling</A>
+<LI><A HREF = "fix_lb_fluid.html">Lattice Boltzmann fluid</A>
+<LI><A HREF = "fix_tmd.html">targeted</A> and <A HREF = "fix_smd.html">steered</A> molecular dynamics
+<LI><A HREF = "fix_ttm.html">two-temperature electron model</A> 
+</UL>
+<HR>
+
+<A NAME = "intro_3"></A><H4>1.3 LAMMPS non-features 
+</H4>
+<P>LAMMPS is designed to efficiently compute Newton's equations of motion
 for a system of interacting particles.  Many of the tools needed to
 pre- and post-process the data for such simulations are not included
-in the LAMMPS kernel for several reasons:</p>
-<ul class="simple">
-<li>the desire to keep LAMMPS simple</li>
-<li>they are not parallel operations</li>
-<li>other codes already do them</li>
-<li>limited development resources</li>
-</ul>
-<p>Specifically, LAMMPS itself does not:</p>
-<ul class="simple">
-<li>run thru a GUI</li>
-<li>build molecular systems</li>
-<li>assign force-field coefficients automagically</li>
-<li>perform sophisticated analyses of your MD simulation</li>
-<li>visualize your MD simulation</li>
-<li>plot your output data</li>
-</ul>
-<p>A few tools for pre- and post-processing tasks are provided as part of
-the LAMMPS package; they are described in <a class="reference internal" href="Section_tools.html"><em>this section</em></a>.  However, many people use other codes or
-write their own tools for these tasks.</p>
-<p>As noted above, our group has also written and released a separate
-toolkit called <a class="reference external" href="http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</a> which addresses some of the listed
+in the LAMMPS kernel for several reasons:
+</P>
+<UL><LI>the desire to keep LAMMPS simple
+<LI>they are not parallel operations
+<LI>other codes already do them
+<LI>limited development resources 
+</UL>
+<P>Specifically, LAMMPS itself does not:
+</P>
+<UL><LI>run thru a GUI
+<LI>build molecular systems
+<LI>assign force-field coefficients automagically
+<LI>perform sophisticated analyses of your MD simulation
+<LI>visualize your MD simulation
+<LI>plot your output data 
+</UL>
+<P>A few tools for pre- and post-processing tasks are provided as part of
+the LAMMPS package; they are described in <A HREF = "Section_tools.html">this
+section</A>.  However, many people use other codes or
+write their own tools for these tasks.
+</P>
+<P>As noted above, our group has also written and released a separate
+toolkit called <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</A> which addresses some of the listed
 bullets.  It provides tools for doing setup, analysis, plotting, and
 visualization for LAMMPS simulations.  Pizza.py is written in
-<a class="reference external" href="http://www.python.org">Python</a> and is available for download from <a class="reference external" href="http://www.sandia.gov/~sjplimp/pizza.html">the Pizza.py WWW site</a>.</p>
-<p>LAMMPS requires as input a list of initial atom coordinates and types,
+<A HREF = "http://www.python.org">Python</A> and is available for download from <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">the Pizza.py WWW
+site</A>.
+</P>
+<P>LAMMPS requires as input a list of initial atom coordinates and types,
 molecular topology information, and force-field coefficients assigned
 to all atoms and bonds.  LAMMPS will not build molecular systems and
-assign force-field parameters for you.</p>
-<p>For atomic systems LAMMPS provides a <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>
+assign force-field parameters for you.
+</P>
+<P>For atomic systems LAMMPS provides a <A HREF = "create_atoms.html">create_atoms</A>
 command which places atoms on solid-state lattices (fcc, bcc,
 user-defined, etc).  Assigning small numbers of force field
-coefficients can be done via the <a class="reference internal" href="pair_coeff.html"><em>pair coeff</em></a>, <a class="reference internal" href="bond_coeff.html"><em>bond coeff</em></a>, <a class="reference internal" href="angle_coeff.html"><em>angle coeff</em></a>, etc commands.
+coefficients can be done via the <A HREF = "pair_coeff.html">pair coeff</A>, <A HREF = "bond_coeff.html">bond
+coeff</A>, <A HREF = "angle_coeff.html">angle coeff</A>, etc commands.
 For molecular systems or more complicated simulation geometries, users
 typically use another code as a builder and convert its output to
 LAMMPS input format, or write their own code to generate atom
-coordinate and molecular topology for LAMMPS to read in.</p>
-<p>For complicated molecular systems (e.g. a protein), a multitude of
+coordinate and molecular topology for LAMMPS to read in.
+</P>
+<P>For complicated molecular systems (e.g. a protein), a multitude of
 topology information and hundreds of force-field coefficients must
 typically be specified.  We suggest you use a program like
-<a class="reference external" href="http://www.scripps.edu/brooks">CHARMM</a> or <a class="reference external" href="http://amber.scripps.edu">AMBER</a> or other molecular builders to setup
+<A HREF = "http://www.scripps.edu/brooks">CHARMM</A> or <A HREF = "http://amber.scripps.edu">AMBER</A> or other molecular builders to setup
 such problems and dump its information to a file.  You can then
-reformat the file as LAMMPS input.  Some of the tools in <a class="reference internal" href="Section_tools.html"><em>this section</em></a> can assist in this process.</p>
-<p>Similarly, LAMMPS creates output files in a simple format.  Most users
+reformat the file as LAMMPS input.  Some of the tools in <A HREF = "Section_tools.html">this
+section</A> can assist in this process.
+</P>
+<P>Similarly, LAMMPS creates output files in a simple format.  Most users
 post-process these files with their own analysis tools or re-format
 them for input into other programs, including visualization packages.
 If you are convinced you need to compute something on-the-fly as
-LAMMPS runs, see <a class="reference internal" href="Section_modify.html"><em>Section_modify</em></a> for a discussion
-of how you can use the <a class="reference internal" href="dump.html"><em>dump</em></a> and <a class="reference internal" href="compute.html"><em>compute</em></a> and
-<a class="reference internal" href="fix.html"><em>fix</em></a> commands to print out data of your choosing.  Keep in
+LAMMPS runs, see <A HREF = "Section_modify.html">Section_modify</A> for a discussion
+of how you can use the <A HREF = "dump.html">dump</A> and <A HREF = "compute.html">compute</A> and
+<A HREF = "fix.html">fix</A> commands to print out data of your choosing.  Keep in
 mind that complicated computations can slow down the molecular
 dynamics timestepping, particularly if the computations are not
 parallel, so it is often better to leave such analysis to
-post-processing codes.</p>
-<p>A very simple (yet fast) visualizer is provided with the LAMMPS
-package - see the <a class="reference internal" href="Section_tools.html#xmovie"><span>xmovie</span></a> tool in <a class="reference internal" href="Section_tools.html"><em>this section</em></a>.  It creates xyz projection views of
+post-processing codes.
+</P>
+<P>A very simple (yet fast) visualizer is provided with the LAMMPS
+package - see the <A HREF = "Section_tools.html#xmovie">xmovie</A> tool in <A HREF = "Section_tools.html">this
+section</A>.  It creates xyz projection views of
 atomic coordinates and animates them.  We find it very useful for
 debugging purposes.  For high-quality visualization we recommend the
-following packages:</p>
-<ul class="simple">
-<li><a class="reference external" href="http://www.ks.uiuc.edu/Research/vmd">VMD</a></li>
-<li><a class="reference external" href="http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</a></li>
-<li><a class="reference external" href="http://pymol.sourceforge.net">PyMol</a></li>
-<li><a class="reference external" href="http://www.bmsc.washington.edu/raster3d/raster3d.html">Raster3d</a></li>
-<li><a class="reference external" href="http://www.openrasmol.org">RasMol</a></li>
-</ul>
-<p>Other features that LAMMPS does not yet (and may never) support are
-discussed in <a class="reference internal" href="Section_history.html"><em>Section_history</em></a>.</p>
-<p>Finally, these are freely-available molecular dynamics codes, most of
+following packages:
+</P>
+<UL><LI><A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD</A>
+<LI><A HREF = "http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</A>
+<LI><A HREF = "http://pymol.sourceforge.net">PyMol</A>
+<LI><A HREF = "http://www.bmsc.washington.edu/raster3d/raster3d.html">Raster3d</A>
+<LI><A HREF = "http://www.openrasmol.org">RasMol</A> 
+</UL>
+<P>Other features that LAMMPS does not yet (and may never) support are
+discussed in <A HREF = "Section_history.html">Section_history</A>.
+</P>
+<P>Finally, these are freely-available molecular dynamics codes, most of
 them parallel, which may be well-suited to the problems you want to
 model.  They can also be used in conjunction with LAMMPS to perform
-complementary modeling tasks.</p>
-<ul class="simple">
-<li><a class="reference external" href="http://www.scripps.edu/brooks">CHARMM</a></li>
-<li><a class="reference external" href="http://amber.scripps.edu">AMBER</a></li>
-<li><a class="reference external" href="http://www.ks.uiuc.edu/Research/namd/">NAMD</a></li>
-<li><a class="reference external" href="http://www.emsl.pnl.gov/docs/nwchem/nwchem.html">NWCHEM</a></li>
-<li><a class="reference external" href="http://www.cse.clrc.ac.uk/msi/software/DL_POLY">DL_POLY</a></li>
-<li><a class="reference external" href="http://dasher.wustl.edu/tinker">Tinker</a></li>
-</ul>
-<p>CHARMM, AMBER, NAMD, NWCHEM, and Tinker are designed primarily for
+complementary modeling tasks.
+</P>
+<UL><LI><A HREF = "http://www.scripps.edu/brooks">CHARMM</A>
+<LI><A HREF = "http://amber.scripps.edu">AMBER</A>
+<LI><A HREF = "http://www.ks.uiuc.edu/Research/namd/">NAMD</A>
+<LI><A HREF = "http://www.emsl.pnl.gov/docs/nwchem/nwchem.html">NWCHEM</A>
+<LI><A HREF = "http://www.cse.clrc.ac.uk/msi/software/DL_POLY">DL_POLY</A>
+<LI><A HREF = "http://dasher.wustl.edu/tinker">Tinker</A> 
+</UL>
+
+
+
+
+
+
+
+
+
+
+
+
+<P>CHARMM, AMBER, NAMD, NWCHEM, and Tinker are designed primarily for
 modeling biological molecules.  CHARMM and AMBER use
 atom-decomposition (replicated-data) strategies for parallelism; NAMD
 and NWCHEM use spatial-decomposition approaches, similar to LAMMPS.
 Tinker is a serial code.  DL_POLY includes potentials for a variety of
 biological and non-biological materials; both a replicated-data and
-spatial-decomposition version exist.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="open-source-distribution">
-<span id="intro-4"></span><h2>1.4. Open source distribution<a class="headerlink" href="#open-source-distribution" title="Permalink to this headline">¶</a></h2>
-<p>LAMMPS comes with no warranty of any kind.  As each source file states
+spatial-decomposition version exist.
+</P>
+<HR>
+
+<A NAME = "intro_4"></A><H4>1.4 Open source distribution 
+</H4>
+<P>LAMMPS comes with no warranty of any kind.  As each source file states
 in its header, it is a copyrighted code that is distributed free-of-
-charge, under the terms of the <a class="reference external" href="http://www.gnu.org/copyleft/gpl.html">GNU Public License</a> (GPL).  This
+charge, under the terms of the <A HREF = "http://www.gnu.org/copyleft/gpl.html">GNU Public License</A> (GPL).  This
 is often referred to as open-source distribution - see
-<a class="reference external" href="http://www.gnu.org">www.gnu.org</a> or <a class="reference external" href="http://www.opensource.org">www.opensource.org</a> for more
+<A HREF = "http://www.gnu.org">www.gnu.org</A> or <A HREF = "http://www.opensource.org">www.opensource.org</A> for more
 details.  The legal text of the GPL is in the LICENSE file that is
-included in the LAMMPS distribution.</p>
-<p>Here is a summary of what the GPL means for LAMMPS users:</p>
-<p>(1) Anyone is free to use, modify, or extend LAMMPS in any way they
-choose, including for commercial purposes.</p>
-<p>(2) If you distribute a modified version of LAMMPS, it must remain
+included in the LAMMPS distribution.
+</P>
+
+
+
+
+<P>Here is a summary of what the GPL means for LAMMPS users:
+</P>
+<P>(1) Anyone is free to use, modify, or extend LAMMPS in any way they
+choose, including for commercial purposes.
+</P>
+<P>(2) If you distribute a modified version of LAMMPS, it must remain
 open-source, meaning you distribute it under the terms of the GPL.
 You should clearly annotate such a code as a derivative version of
-LAMMPS.</p>
-<p>(3) If you release any code that includes LAMMPS source code, then it
+LAMMPS.
+</P>
+<P>(3) If you release any code that includes LAMMPS source code, then it
 must also be open-sourced, meaning you distribute it under the terms
-of the GPL.</p>
-<p>(4) If you give LAMMPS files to someone else, the GPL LICENSE file and
+of the GPL.
+</P>
+<P>(4) If you give LAMMPS files to someone else, the GPL LICENSE file and
 source file headers (including the copyright and GPL notices) should
-remain part of the code.</p>
-<p>In the spirit of an open-source code, these are various ways you can
+remain part of the code.
+</P>
+<P>In the spirit of an open-source code, these are various ways you can
 contribute to making LAMMPS better.  You can send email to the
-<a class="reference external" href="http://lammps.sandia.gov/authors.html">developers</a> on any of these
-items.</p>
-<ul class="simple">
-<li>Point prospective users to the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a>.  Mention it in
-talks or link to it from your WWW site.</li>
-<li>If you find an error or omission in this manual or on the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a>, or have a suggestion for something to clarify or include,
+<A HREF = "http://lammps.sandia.gov/authors.html">developers</A> on any of these
+items.
+</P>
+<UL><LI>Point prospective users to the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>.  Mention it in
+talks or link to it from your WWW site. 
+
+<LI>If you find an error or omission in this manual or on the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW
+Site</A>, or have a suggestion for something to clarify or include,
 send an email to the
-<a class="reference external" href="http://lammps.sandia.gov/authors.html">developers</a>.</li>
-<li>If you find a bug, <a class="reference internal" href="Section_errors.html#err-2"><span>Section_errors 2</span></a>
-describes how to report it.</li>
-<li>If you publish a paper using LAMMPS results, send the citation (and
+<A HREF = "http://lammps.sandia.gov/authors.html">developers</A>. 
+
+<LI>If you find a bug, <A HREF = "Section_errors.html#err_2">Section_errors 2</A>
+describes how to report it. 
+
+<LI>If you publish a paper using LAMMPS results, send the citation (and
 any cool pictures or movies if you like) to add to the Publications,
-Pictures, and Movies pages of the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a>, with links
-and attributions back to you.</li>
-<li>Create a new Makefile.machine that can be added to the src/MAKE
-directory.</li>
-<li>The tools sub-directory of the LAMMPS distribution has various
+Pictures, and Movies pages of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>, with links
+and attributions back to you. 
+
+<LI>Create a new Makefile.machine that can be added to the src/MAKE
+directory. 
+
+<LI>The tools sub-directory of the LAMMPS distribution has various
 stand-alone codes for pre- and post-processing of LAMMPS data.  More
-details are given in <a class="reference internal" href="Section_tools.html"><em>Section_tools</em></a>.  If you write
+details are given in <A HREF = "Section_tools.html">Section_tools</A>.  If you write
 a new tool that users will find useful, it can be added to the LAMMPS
-distribution.</li>
-<li>LAMMPS is designed to be easy to extend with new code for features
+distribution. 
+
+<LI>LAMMPS is designed to be easy to extend with new code for features
 like potentials, boundary conditions, diagnostic computations, etc.
-<a class="reference internal" href="Section_modify.html"><em>This section</em></a> gives details.  If you add a
+<A HREF = "Section_modify.html">This section</A> gives details.  If you add a
 feature of general interest, it can be added to the LAMMPS
-distribution.</li>
-<li>The Benchmark page of the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a> lists LAMMPS
+distribution. 
+
+<LI>The Benchmark page of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> lists LAMMPS
 performance on various platforms.  The files needed to run the
 benchmarks are part of the LAMMPS distribution.  If your machine is
 sufficiently different from those listed, your timing data can be
-added to the page.</li>
-<li>You can send feedback for the User Comments page of the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a>.  It might be added to the page.  No promises.</li>
-<li>Cash.  Small denominations, unmarked bills preferred.  Paper sack OK.
+added to the page. 
+
+<LI>You can send feedback for the User Comments page of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW
+Site</A>.  It might be added to the page.  No promises. 
+
+<LI>Cash.  Small denominations, unmarked bills preferred.  Paper sack OK.
 Leave on desk.  VISA also accepted.  Chocolate chip cookies
-encouraged.</li>
-</ul>
-<hr class="docutils" />
-</div>
-<div class="section" id="acknowledgments-and-citations">
-<span id="intro-5"></span><h2>1.5. Acknowledgments and citations<a class="headerlink" href="#acknowledgments-and-citations" title="Permalink to this headline">¶</a></h2>
-<p>LAMMPS development has been funded by the <a class="reference external" href="http://www.doe.gov">US Department of Energy</a> (DOE), through its CRADA, LDRD, ASCI, and Genomes-to-Life
-programs and its <a class="reference external" href="http://www.sc.doe.gov/ascr/home.html">OASCR</a> and <a class="reference external" href="http://www.er.doe.gov/production/ober/ober_top.html">OBER</a> offices.</p>
-<p>Specifically, work on the latest version was funded in part by the US
-Department of Energy&#8217;s Genomics:GTL program
-(<a class="reference external" href="http://www.doegenomestolife.org">www.doegenomestolife.org</a>) under the <a class="reference external" href="http://www.genomes2life.org">project</a>, &#8220;Carbon
+encouraged. 
+</UL>
+<HR>
+
+<H4><A NAME = "intro_5"></A>1.5 Acknowledgments and citations 
+</H4>
+<P>LAMMPS development has been funded by the <A HREF = "http://www.doe.gov">US Department of
+Energy</A> (DOE), through its CRADA, LDRD, ASCI, and Genomes-to-Life
+programs and its <A HREF = "http://www.sc.doe.gov/ascr/home.html">OASCR</A> and <A HREF = "http://www.er.doe.gov/production/ober/ober_top.html">OBER</A> offices.
+</P>
+<P>Specifically, work on the latest version was funded in part by the US
+Department of Energy's Genomics:GTL program
+(<A HREF = "http://www.doegenomestolife.org">www.doegenomestolife.org</A>) under the <A HREF = "http://www.genomes2life.org">project</A>, "Carbon
 Sequestration in Synechococcus Sp.: From Molecular Machines to
-Hierarchical Modeling&#8221;.</p>
-<p>The following paper describe the basic parallel algorithms used in
+Hierarchical Modeling".
+</P>
+
+
+
+
+
+
+
+
+
+
+<P>The following paper describe the basic parallel algorithms used in
 LAMMPS.  If you use LAMMPS results in your published work, please cite
-this paper and include a pointer to the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a>
-(<a class="reference external" href="http://lammps.sandia.gov">http://lammps.sandia.gov</a>):</p>
-<p>S. J. Plimpton, <strong>Fast Parallel Algorithms for Short-Range Molecular
-Dynamics</strong>, J Comp Phys, 117, 1-19 (1995).</p>
-<p>Other papers describing specific algorithms used in LAMMPS are listed
-under the <a class="reference external" href="http://lammps.sandia.gov/cite.html">Citing LAMMPS link</a> of
-the LAMMPS WWW page.</p>
-<p>The <a class="reference external" href="http://lammps.sandia.gov/papers.html">Publications link</a> on the
+this paper and include a pointer to the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>
+(http://lammps.sandia.gov):
+</P>
+<P>S. J. Plimpton, <B>Fast Parallel Algorithms for Short-Range Molecular
+Dynamics</B>, J Comp Phys, 117, 1-19 (1995).
+</P>
+<P>Other papers describing specific algorithms used in LAMMPS are listed
+under the <A HREF = "http://lammps.sandia.gov/cite.html">Citing LAMMPS link</A> of
+the LAMMPS WWW page.
+</P>
+<P>The <A HREF = "http://lammps.sandia.gov/papers.html">Publications link</A> on the
 LAMMPS WWW page lists papers that have cited LAMMPS.  If your paper is
 not listed there for some reason, feel free to send us the info.  If
 the simulations in your paper produced cool pictures or animations,
-we&#8217;ll be pleased to add them to the
-<a class="reference external" href="http://lammps.sandia.gov/pictures.html">Pictures</a> or
-<a class="reference external" href="http://lammps.sandia.gov/movies.html">Movies</a> pages of the LAMMPS WWW
-site.</p>
-<p>The core group of LAMMPS developers is at Sandia National Labs:</p>
-<ul class="simple">
-<li>Steve Plimpton, sjplimp at sandia.gov</li>
-<li>Aidan Thompson, athomps at sandia.gov</li>
-<li>Paul Crozier, pscrozi at sandia.gov</li>
-</ul>
-<p>The following folks are responsible for significant contributions to
+we'll be pleased to add them to the
+<A HREF = "http://lammps.sandia.gov/pictures.html">Pictures</A> or
+<A HREF = "http://lammps.sandia.gov/movies.html">Movies</A> pages of the LAMMPS WWW
+site.
+</P>
+<P>The core group of LAMMPS developers is at Sandia National Labs:
+</P>
+<UL><LI>Steve Plimpton, sjplimp at sandia.gov
+<LI>Aidan Thompson, athomps at sandia.gov
+<LI>Paul Crozier, pscrozi at sandia.gov 
+</UL>
+<P>The following folks are responsible for significant contributions to
 the code, or other aspects of the LAMMPS development effort.  Many of
 the packages they have written are somewhat unique to LAMMPS and the
 code would not be as general-purpose as it is without their expertise
-and efforts.</p>
-<ul class="simple">
-<li>Axel Kohlmeyer (Temple U), akohlmey at gmail.com, SVN and Git repositories, indefatigable mail list responder, USER-CG-CMM and USER-OMP packages</li>
-<li>Roy Pollock (LLNL), Ewald and PPPM solvers</li>
-<li>Mike Brown (ORNL), brownw at ornl.gov, GPU package</li>
-<li>Greg Wagner (Sandia), gjwagne at sandia.gov, MEAM package for MEAM potential</li>
-<li>Mike Parks (Sandia), mlparks at sandia.gov, PERI package for Peridynamics</li>
-<li>Rudra Mukherjee (JPL), Rudranarayan.M.Mukherjee at jpl.nasa.gov, POEMS package for articulated rigid body motion</li>
-<li>Reese Jones (Sandia) and collaborators, rjones at sandia.gov, USER-ATC package for atom/continuum coupling</li>
-<li>Ilya Valuev (JIHT), valuev at physik.hu-berlin.de, USER-AWPMD package for wave-packet MD</li>
-<li>Christian Trott (U Tech Ilmenau), christian.trott at tu-ilmenau.de, USER-CUDA package</li>
-<li>Andres Jaramillo-Botero (Caltech), ajaramil at wag.caltech.edu, USER-EFF package for electron force field</li>
-<li>Christoph Kloss (JKU), Christoph.Kloss at jku.at, USER-LIGGGHTS package for granular models and granular/fluid coupling</li>
-<li>Metin Aktulga (LBL), hmaktulga at lbl.gov, USER-REAXC package for C version of ReaxFF</li>
-<li>Georg Gunzenmuller (EMI), georg.ganzenmueller at emi.fhg.de, USER-SPH package</li>
-</ul>
-<p>As discussed in <a class="reference internal" href="Section_history.html"><em>Section_history</em></a>, LAMMPS
+and efforts.
+</P>
+<UL><LI>Axel Kohlmeyer (Temple U), akohlmey at gmail.com, SVN and Git repositories, indefatigable mail list responder, USER-CG-CMM and USER-OMP packages
+<LI>Roy Pollock (LLNL), Ewald and PPPM solvers
+<LI>Mike Brown (ORNL), brownw at ornl.gov, GPU package
+<LI>Greg Wagner (Sandia), gjwagne at sandia.gov, MEAM package for MEAM potential
+<LI>Mike Parks (Sandia), mlparks at sandia.gov, PERI package for Peridynamics
+<LI>Rudra Mukherjee (JPL), Rudranarayan.M.Mukherjee at jpl.nasa.gov, POEMS package for articulated rigid body motion
+<LI>Reese Jones (Sandia) and collaborators, rjones at sandia.gov, USER-ATC package for atom/continuum coupling
+<LI>Ilya Valuev (JIHT), valuev at physik.hu-berlin.de, USER-AWPMD package for wave-packet MD
+<LI>Christian Trott (U Tech Ilmenau), christian.trott at tu-ilmenau.de, USER-CUDA package
+<LI>Andres Jaramillo-Botero (Caltech), ajaramil at wag.caltech.edu, USER-EFF package for electron force field
+<LI>Christoph Kloss (JKU), Christoph.Kloss at jku.at, USER-LIGGGHTS package for granular models and granular/fluid coupling
+<LI>Metin Aktulga (LBL), hmaktulga at lbl.gov, USER-REAXC package for C version of ReaxFF
+<LI>Georg Gunzenmuller (EMI), georg.ganzenmueller at emi.fhg.de, USER-SPH package 
+</UL>
+<P>As discussed in <A HREF = "Section_history.html">Section_history</A>, LAMMPS
 originated as a cooperative project between DOE labs and industrial
 partners. Folks involved in the design and testing of the original
-version of LAMMPS were the following:</p>
-<ul class="simple">
-<li>John Carpenter (Mayo Clinic, formerly at Cray Research)</li>
-<li>Terry Stouch (Lexicon Pharmaceuticals, formerly at Bristol Myers Squibb)</li>
-<li>Steve Lustig (Dupont)</li>
-<li>Jim Belak (LLNL)</li>
-</ul>
-</div>
-</div>
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+version of LAMMPS were the following:
+</P>
+<UL><LI>John Carpenter (Mayo Clinic, formerly at Cray Research)
+<LI>Terry Stouch (Lexicon Pharmaceuticals, formerly at Bristol Myers Squibb)
+<LI>Steve Lustig (Dupont)
+<LI>Jim Belak (LLNL) 
+</UL>
+</HTML>
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-<li class="toctree-l1 current"><a class="current reference internal" href="">10. Modifying &amp; extending LAMMPS</a><ul>
-<li class="toctree-l2"><a class="reference internal" href="#atom-styles">10.1. Atom styles</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#bond-angle-dihedral-improper-potentials">10.2. Bond, angle, dihedral, improper potentials</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#compute-styles">10.3. Compute styles</a></li>
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-  <div class="section" id="modifying-extending-lammps">
-<h1>10. Modifying &amp; extending LAMMPS<a class="headerlink" href="#modifying-extending-lammps" title="Permalink to this headline">¶</a></h1>
-<p>This section describes how to customize LAMMPS by modifying
-and extending its source code.</p>
-<div class="line-block">
-<div class="line">10.1 <a class="reference internal" href="#mod-1"><span>Atom styles</span></a></div>
-<div class="line">10.2 <a class="reference internal" href="#mod-2"><span>Bond, angle, dihedral, improper potentials</span></a></div>
-<div class="line">10.3 <a class="reference internal" href="#mod-3"><span>Compute styles</span></a></div>
-<div class="line">10.4 <a class="reference internal" href="#mod-4"><span>Dump styles</span></a></div>
-<div class="line">10.5 <a class="reference internal" href="#mod-5"><span>Dump custom output options</span></a></div>
-<div class="line">10.6 <a class="reference internal" href="#mod-6"><span>Fix styles</span></a> which include integrators,      temperature and pressure control, force constraints,      boundary conditions, diagnostic output, etc</div>
-<div class="line">10.7 <a class="reference internal" href="#mod-7"><span>Input script commands</span></a></div>
-<div class="line">10.8 <a class="reference internal" href="#mod-8"><span>Kspace computations</span></a></div>
-<div class="line">10.9 <a class="reference internal" href="#mod-9"><span>Minimization styles</span></a></div>
-<div class="line">10.10 <a class="reference internal" href="#mod-10"><span>Pairwise potentials</span></a></div>
-<div class="line">10.11 <a class="reference internal" href="#mod-11"><span>Region styles</span></a></div>
-<div class="line">10.12 <a class="reference internal" href="#mod-12"><span>Body styles</span></a></div>
-<div class="line">10.13 <a class="reference internal" href="#mod-13"><span>Thermodynamic output options</span></a></div>
-<div class="line">10.14 <a class="reference internal" href="#mod-14"><span>Variable options</span></a></div>
-<div class="line">10.15 <a class="reference internal" href="#mod-15"><span>Submitting new features for inclusion in LAMMPS</span></a></div>
-<div class="line"><br /></div>
-</div>
-<p>LAMMPS is designed in a modular fashion so as to be easy to modify and
+
+
+<HR>
+
+<H3>10. Modifying & extending LAMMPS 
+</H3>
+<P>This section describes how to customize LAMMPS by modifying
+and extending its source code.
+</P>
+10.1 <A HREF = "#mod_1">Atom styles</A><BR>
+10.2 <A HREF = "#mod_2">Bond, angle, dihedral, improper potentials</A><BR>
+10.3 <A HREF = "#mod_3">Compute styles</A><BR>
+10.4 <A HREF = "#mod_4">Dump styles</A><BR>
+10.5 <A HREF = "#mod_5">Dump custom output options</A><BR>
+10.6 <A HREF = "#mod_6">Fix styles</A> which include integrators,      temperature and pressure control, force constraints,      boundary conditions, diagnostic output, etc<BR>
+10.7 <A HREF = "mod_7">Input script commands</A><BR>
+10.8 <A HREF = "#mod_8">Kspace computations</A><BR>
+10.9 <A HREF = "#mod_9">Minimization styles</A><BR>
+10.10 <A HREF = "#mod_10">Pairwise potentials</A><BR>
+10.11 <A HREF = "#mod_11">Region styles</A><BR>
+10.12 <A HREF = "#mod_12">Body styles</A><BR>
+10.13 <A HREF = "#mod_13">Thermodynamic output options</A><BR>
+10.14 <A HREF = "#mod_14">Variable options</A><BR>
+10.15 <A HREF = "#mod_15">Submitting new features for inclusion in LAMMPS</A> <BR>
+
+<P>LAMMPS is designed in a modular fashion so as to be easy to modify and
 extend with new functionality.  In fact, about 75% of its source code
-is files added in this fashion.</p>
-<p>In this section, changes and additions users can make are listed along
+is files added in this fashion.
+</P>
+<P>In this section, changes and additions users can make are listed along
 with minimal instructions.  If you add a new feature to LAMMPS and
 think it will be of interest to general users, we encourage you to
 submit it to the developers for inclusion in the released version of
 LAMMPS.  Information about how to do this is provided
-<a class="reference internal" href="#mod-14"><span>below</span></a>.</p>
-<p>The best way to add a new feature is to find a similar feature in
+<A HREF = "#mod_14">below</A>.
+</P>
+<P>The best way to add a new feature is to find a similar feature in
 LAMMPS and look at the corresponding source and header files to figure
 out what it does.  You will need some knowledge of C++ to be able to
 understand the hi-level structure of LAMMPS and its class
 organization, but functions (class methods) that do actual
 computations are written in vanilla C-style code and operate on simple
-C-style data structures (vectors and arrays).</p>
-<p>Most of the new features described in this section require you to
+C-style data structures (vectors and arrays).
+</P>
+<P>Most of the new features described in this section require you to
 write a new C++ derived class (except for exceptions described below,
 where you can make small edits to existing files).  Creating a new
-class requires 2 files, a source code file (<em>.cpp) and a header file
-(</em>.h).  The derived class must provide certain methods to work as a
+class requires 2 files, a source code file (*.cpp) and a header file
+(*.h).  The derived class must provide certain methods to work as a
 new option.  Depending on how different your new feature is compared
 to existing features, you can either derive from the base class
 itself, or from a derived class that already exists.  Enabling LAMMPS
 to invoke the new class is as simple as putting the two source
-files in the src dir and re-building LAMMPS.</p>
-<p>The advantage of C++ and its object-orientation is that all the code
+files in the src dir and re-building LAMMPS.
+</P>
+<P>The advantage of C++ and its object-orientation is that all the code
 and variables needed to define the new feature are in the 2 files you
-write, and thus shouldn&#8217;t make the rest of LAMMPS more complex or
-cause side-effect bugs.</p>
-<p>Here is a concrete example.  Suppose you write 2 files pair_foo.cpp
+write, and thus shouldn't make the rest of LAMMPS more complex or
+cause side-effect bugs.
+</P>
+<P>Here is a concrete example.  Suppose you write 2 files pair_foo.cpp
 and pair_foo.h that define a new class PairFoo that computes pairwise
-potentials described in the classic 1997 <a class="reference internal" href="#foo"><span>paper</span></a> by Foo, et al.
+potentials described in the classic 1997 <A HREF = "#Foo">paper</A> by Foo, et al.
 If you wish to invoke those potentials in a LAMMPS input script with a
-command like</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_style foo 0.1 3.5
-</pre></div>
-</div>
-<p>then your pair_foo.h file should be structured as follows:</p>
-<div class="highlight-python"><div class="highlight"><pre>#ifdef PAIR_CLASS
+command like
+</P>
+<PRE>pair_style foo 0.1 3.5 
+</PRE>
+<P>then your pair_foo.h file should be structured as follows:
+</P>
+<PRE>#ifdef PAIR_CLASS
 PairStyle(foo,PairFoo)
 #else
 ...
 (class definition for PairFoo)
 ...
-#endif
-</pre></div>
-</div>
-<p>where &#8220;foo&#8221; is the style keyword in the pair_style command, and
+#endif 
+</PRE>
+<P>where "foo" is the style keyword in the pair_style command, and
 PairFoo is the class name defined in your pair_foo.cpp and pair_foo.h
-files.</p>
-<p>When you re-build LAMMPS, your new pairwise potential becomes part of
+files.
+</P>
+<P>When you re-build LAMMPS, your new pairwise potential becomes part of
 the executable and can be invoked with a pair_style command like the
 example above.  Arguments like 0.1 and 3.5 can be defined and
-processed by your new class.</p>
-<p>As illustrated by this pairwise example, many kinds of options are
-referred to in the LAMMPS documentation as the &#8220;style&#8221; of a particular
-command.</p>
-<p>The instructions below give the header file for the base class that
+processed by your new class.
+</P>
+<P>As illustrated by this pairwise example, many kinds of options are
+referred to in the LAMMPS documentation as the "style" of a particular
+command.
+</P>
+<P>The instructions below give the header file for the base class that
 these styles are derived from.  Public variables in that file are ones
 used and set by the derived classes which are also used by the base
 class.  Sometimes they are also used by the rest of LAMMPS.  Virtual
 functions in the base class header file which are set = 0 are ones you
 must define in your new derived class to give it the functionality
 LAMMPS expects.  Virtual functions that are not set to 0 are functions
-you can optionally define.</p>
-<p>Additionally, new output options can be added directly to the
+you can optionally define.
+</P>
+<P>Additionally, new output options can be added directly to the
 thermo.cpp, dump_custom.cpp, and variable.cpp files as explained
-below.</p>
-<p>Here are additional guidelines for modifying LAMMPS and adding new
-functionality:</p>
-<ul class="simple">
-<li>Think about whether what you want to do would be better as a pre- or
+below.
+</P>
+<P>Here are additional guidelines for modifying LAMMPS and adding new
+functionality:
+</P>
+<UL><LI>Think about whether what you want to do would be better as a pre- or
 post-processing step.  Many computations are more easily and more
-quickly done that way.</li>
-<li>Don&#8217;t do anything within the timestepping of a run that isn&#8217;t
-parallel.  E.g. don&#8217;t accumulate a bunch of data on a single processor
+quickly done that way. 
+
+<LI>Don't do anything within the timestepping of a run that isn't
+parallel.  E.g. don't accumulate a bunch of data on a single processor
 and analyze it.  You run the risk of seriously degrading the parallel
-efficiency.</li>
-<li>If your new feature reads arguments or writes output, make sure you
-follow the unit conventions discussed by the <a class="reference internal" href="units.html"><em>units</em></a>
-command.</li>
-<li>If you add something you think is truly useful and doesn&#8217;t impact
-LAMMPS performance when it isn&#8217;t used, send an email to the
-<a class="reference external" href="http://lammps.sandia.gov/authors.html">developers</a>.  We might be
+efficiency. 
+
+<LI>If your new feature reads arguments or writes output, make sure you
+follow the unit conventions discussed by the <A HREF = "units.html">units</A>
+command. 
+
+<LI>If you add something you think is truly useful and doesn't impact
+LAMMPS performance when it isn't used, send an email to the
+<A HREF = "http://lammps.sandia.gov/authors.html">developers</A>.  We might be
 interested in adding it to the LAMMPS distribution.  See further
-details on this at the bottom of this page.</li>
-</ul>
-<div class="section" id="atom-styles">
-<span id="mod-1"></span><h2>10.1. Atom styles<a class="headerlink" href="#atom-styles" title="Permalink to this headline">¶</a></h2>
-<p>Classes that define an <a class="reference internal" href="atom_style.html"><em>atom style</em></a> are derived from
+details on this at the bottom of this page. 
+</UL>
+<HR>
+
+<HR>
+
+<A NAME = "mod_1"></A><H4>10.1 Atom styles 
+</H4>
+<P>Classes that define an <A HREF = "atom_style.html">atom style</A> are derived from
 the AtomVec class and managed by the Atom class.  The atom style
 determines what attributes are associated with an atom.  A new atom
 style can be created if one of the existing atom styles does not
 define all the attributes you need to store and communicate with
-atoms.</p>
-<p>Atom_vec_atomic.cpp is a simple example of an atom style.</p>
-<p>Here is a brief description of methods you define in your new derived
-class.  See atom_vec.h for details.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="22%" />
-<col width="78%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>init</td>
-<td>one time setup (optional)</td>
-</tr>
-<tr class="row-even"><td>grow</td>
-<td>re-allocate atom arrays to longer lengths (required)</td>
-</tr>
-<tr class="row-odd"><td>grow_reset</td>
-<td>make array pointers in Atom and AtomVec classes consistent (required)</td>
-</tr>
-<tr class="row-even"><td>copy</td>
-<td>copy info for one atom to another atom&#8217;s array locations (required)</td>
-</tr>
-<tr class="row-odd"><td>pack_comm</td>
-<td>store an atom&#8217;s info in a buffer communicated every timestep (required)</td>
-</tr>
-<tr class="row-even"><td>pack_comm_vel</td>
-<td>add velocity info to communication buffer (required)</td>
-</tr>
-<tr class="row-odd"><td>pack_comm_hybrid</td>
-<td>store extra info unique to this atom style (optional)</td>
-</tr>
-<tr class="row-even"><td>unpack_comm</td>
-<td>retrieve an atom&#8217;s info from the buffer (required)</td>
-</tr>
-<tr class="row-odd"><td>unpack_comm_vel</td>
-<td>also retrieve velocity info (required)</td>
-</tr>
-<tr class="row-even"><td>unpack_comm_hybrid</td>
-<td>retreive extra info unique to this atom style (optional)</td>
-</tr>
-<tr class="row-odd"><td>pack_reverse</td>
-<td>store an atom&#8217;s info in a buffer communicating partial forces  (required)</td>
-</tr>
-<tr class="row-even"><td>pack_reverse_hybrid</td>
-<td>store extra info unique to this atom style (optional)</td>
-</tr>
-<tr class="row-odd"><td>unpack_reverse</td>
-<td>retrieve an atom&#8217;s info from the buffer (required)</td>
-</tr>
-<tr class="row-even"><td>unpack_reverse_hybrid</td>
-<td>retreive extra info unique to this atom style (optional)</td>
-</tr>
-<tr class="row-odd"><td>pack_border</td>
-<td>store an atom&#8217;s info in a buffer communicated on neighbor re-builds (required)</td>
-</tr>
-<tr class="row-even"><td>pack_border_vel</td>
-<td>add velocity info to buffer (required)</td>
-</tr>
-<tr class="row-odd"><td>pack_border_hybrid</td>
-<td>store extra info unique to this atom style (optional)</td>
-</tr>
-<tr class="row-even"><td>unpack_border</td>
-<td>retrieve an atom&#8217;s info from the buffer (required)</td>
-</tr>
-<tr class="row-odd"><td>unpack_border_vel</td>
-<td>also retrieve velocity info (required)</td>
-</tr>
-<tr class="row-even"><td>unpack_border_hybrid</td>
-<td>retreive extra info unique to this atom style (optional)</td>
-</tr>
-<tr class="row-odd"><td>pack_exchange</td>
-<td>store all an atom&#8217;s info to migrate to another processor (required)</td>
-</tr>
-<tr class="row-even"><td>unpack_exchange</td>
-<td>retrieve an atom&#8217;s info from the buffer (required)</td>
-</tr>
-<tr class="row-odd"><td>size_restart</td>
-<td>number of restart quantities associated with proc&#8217;s atoms (required)</td>
-</tr>
-<tr class="row-even"><td>pack_restart</td>
-<td>pack atom quantities into a buffer (required)</td>
-</tr>
-<tr class="row-odd"><td>unpack_restart</td>
-<td>unpack atom quantities from a buffer (required)</td>
-</tr>
-<tr class="row-even"><td>create_atom</td>
-<td>create an individual atom of this style (required)</td>
-</tr>
-<tr class="row-odd"><td>data_atom</td>
-<td>parse an atom line from the data file (required)</td>
-</tr>
-<tr class="row-even"><td>data_atom_hybrid</td>
-<td>parse additional atom info unique to this atom style (optional)</td>
-</tr>
-<tr class="row-odd"><td>data_vel</td>
-<td>parse one line of velocity information from data file (optional)</td>
-</tr>
-<tr class="row-even"><td>data_vel_hybrid</td>
-<td>parse additional velocity data unique to this atom style (optional)</td>
-</tr>
-<tr class="row-odd"><td>memory_usage</td>
-<td>tally memory allocated by atom arrays (required)</td>
-</tr>
-</tbody>
-</table>
-<p>The constructor of the derived class sets values for several variables
+atoms.
+</P>
+<P>Atom_vec_atomic.cpp is a simple example of an atom style.
+</P>
+<P>Here is a brief description of methods you define in your new derived
+class.  See atom_vec.h for details.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >init</TD><TD > one time setup (optional)</TD></TR>
+<TR><TD >grow</TD><TD > re-allocate atom arrays to longer lengths (required)</TD></TR>
+<TR><TD >grow_reset</TD><TD > make array pointers in Atom and AtomVec classes consistent (required)</TD></TR>
+<TR><TD >copy</TD><TD > copy info for one atom to another atom's array locations (required)</TD></TR>
+<TR><TD >pack_comm</TD><TD > store an atom's info in a buffer communicated every timestep (required)</TD></TR>
+<TR><TD >pack_comm_vel</TD><TD > add velocity info to communication buffer (required)</TD></TR>
+<TR><TD >pack_comm_hybrid</TD><TD > store extra info unique to this atom style (optional)</TD></TR>
+<TR><TD >unpack_comm</TD><TD > retrieve an atom's info from the buffer (required)</TD></TR>
+<TR><TD >unpack_comm_vel</TD><TD > also retrieve velocity info (required)</TD></TR>
+<TR><TD >unpack_comm_hybrid</TD><TD > retreive extra info unique to this atom style (optional)</TD></TR>
+<TR><TD >pack_reverse</TD><TD > store an atom's info in a buffer communicating partial forces  (required)</TD></TR>
+<TR><TD >pack_reverse_hybrid</TD><TD > store extra info unique to this atom style (optional)</TD></TR>
+<TR><TD >unpack_reverse</TD><TD > retrieve an atom's info from the buffer (required)</TD></TR>
+<TR><TD >unpack_reverse_hybrid</TD><TD > retreive extra info unique to this atom style (optional)</TD></TR>
+<TR><TD >pack_border</TD><TD > store an atom's info in a buffer communicated on neighbor re-builds (required)</TD></TR>
+<TR><TD >pack_border_vel</TD><TD > add velocity info to buffer (required)</TD></TR>
+<TR><TD >pack_border_hybrid</TD><TD > store extra info unique to this atom style (optional)</TD></TR>
+<TR><TD >unpack_border</TD><TD > retrieve an atom's info from the buffer (required)</TD></TR>
+<TR><TD >unpack_border_vel</TD><TD > also retrieve velocity info (required)</TD></TR>
+<TR><TD >unpack_border_hybrid</TD><TD > retreive extra info unique to this atom style (optional)</TD></TR>
+<TR><TD >pack_exchange</TD><TD > store all an atom's info to migrate to another processor (required)</TD></TR>
+<TR><TD >unpack_exchange</TD><TD > retrieve an atom's info from the buffer (required)</TD></TR>
+<TR><TD >size_restart</TD><TD > number of restart quantities associated with proc's atoms (required)</TD></TR>
+<TR><TD >pack_restart</TD><TD > pack atom quantities into a buffer (required)</TD></TR>
+<TR><TD >unpack_restart</TD><TD > unpack atom quantities from a buffer (required)</TD></TR>
+<TR><TD >create_atom</TD><TD > create an individual atom of this style (required)</TD></TR>
+<TR><TD >data_atom</TD><TD > parse an atom line from the data file (required)</TD></TR>
+<TR><TD >data_atom_hybrid</TD><TD > parse additional atom info unique to this atom style (optional)</TD></TR>
+<TR><TD >data_vel</TD><TD > parse one line of velocity information from data file (optional)</TD></TR>
+<TR><TD >data_vel_hybrid</TD><TD > parse additional velocity data unique to this atom style (optional)</TD></TR>
+<TR><TD >memory_usage</TD><TD > tally memory allocated by atom arrays (required) 
+</TD></TR></TABLE></DIV>
+
+<P>The constructor of the derived class sets values for several variables
 that you must set when defining a new atom style, which are documented
 in atom_vec.h.  New atom arrays are defined in atom.cpp.  Search for
-the word &#8220;customize&#8221; and you will find locations you will need to
-modify.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">It is possible to add some attributes, such as a
-molecule ID, to atom styles that do not have them via the <a class="reference internal" href="fix_property_atom.html"><em>fix property/atom</em></a> command.  This command also
+the word "customize" and you will find locations you will need to
+modify.
+</P>
+<P>IMPORTANT NOTE: It is possible to add some attributes, such as a
+molecule ID, to atom styles that do not have them via the <A HREF = "fix_property_atom.html">fix
+property/atom</A> command.  This command also
 allows new custom attributes consisting of extra integer or
-floating-point values to be added to atoms.  See the <a class="reference internal" href="fix_property_atom.html"><em>fix property/atom</em></a> doc page for examples of cases
+floating-point values to be added to atoms.  See the <A HREF = "fix_property_atom.html">fix
+property/atom</A> doc page for examples of cases
 where this is useful and details on how to initialize, access, and
-output the custom values.</p>
-</div>
-<p>New <a class="reference internal" href="pair_style.html"><em>pair styles</em></a>, <a class="reference internal" href="fix.html"><em>fixes</em></a>, or
-<a class="reference internal" href="compute.html"><em>computes</em></a> can be added to LAMMPS, as discussed below.
+output the custom values.
+</P>
+<P>New <A HREF = "pair_style.html">pair styles</A>, <A HREF = "fix.html">fixes</A>, or
+<A HREF = "compute.html">computes</A> can be added to LAMMPS, as discussed below.
 The code for these classes can use the per-atom properties defined by
 fix property/atom.  The Atom class has a find_custom() method that is
-useful in this context:</p>
-<div class="highlight-python"><div class="highlight"><pre>int index = atom-&gt;find_custom(char *name, int &amp;flag);
-</pre></div>
-</div>
-<p>The &#8220;name&#8221; of a custom attribute, as specified in the <a class="reference internal" href="fix_property_atom.html"><em>fix property/atom</em></a> command, is checked to verify
+useful in this context:
+</P>
+<PRE>int index = atom->find_custom(char *name, int &flag); 
+</PRE>
+<P>The "name" of a custom attribute, as specified in the <A HREF = "fix_property_atom.html">fix
+property/atom</A> command, is checked to verify
 that it exists and its index is returned.  The method also sets flag =
 0/1 depending on whether it is an integer or floating-point attribute.
 The vector of values associated with the attribute can then be
-accessed using the returned index as</p>
-<div class="highlight-python"><div class="highlight"><pre>int *ivector = atom-&gt;ivector[index];
-double *dvector = atom-&gt;dvector[index];
-</pre></div>
-</div>
-<p>Ivector or dvector are vectors of length Nlocal = # of owned atoms,
-which store the attributes of individual atoms.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="bond-angle-dihedral-improper-potentials">
-<span id="mod-2"></span><h2>10.2. Bond, angle, dihedral, improper potentials<a class="headerlink" href="#bond-angle-dihedral-improper-potentials" title="Permalink to this headline">¶</a></h2>
-<p>Classes that compute molecular interactions are derived from the Bond,
+accessed using the returned index as
+</P>
+<PRE>int *ivector = atom->ivector[index];
+double *dvector = atom->dvector[index]; 
+</PRE>
+<P>Ivector or dvector are vectors of length Nlocal = # of owned atoms,
+which store the attributes of individual atoms.
+</P>
+<HR>
+
+<A NAME = "mod_2"></A><H4>10.2 Bond, angle, dihedral, improper potentials 
+</H4>
+<P>Classes that compute molecular interactions are derived from the Bond,
 Angle, Dihedral, and Improper classes.  New styles can be created to
-add new potentials to LAMMPS.</p>
-<p>Bond_harmonic.cpp is the simplest example of a bond style.  Ditto for
+add new potentials to LAMMPS.
+</P>
+<P>Bond_harmonic.cpp is the simplest example of a bond style.  Ditto for
 the harmonic forms of the angle, dihedral, and improper style
-commands.</p>
-<p>Here is a brief description of common methods you define in your
+commands.
+</P>
+<P>Here is a brief description of common methods you define in your
 new derived class.  See bond.h, angle.h, dihedral.h, and improper.h
-for details and specific additional methods.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="23%" />
-<col width="77%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>init</td>
-<td>check if all coefficients are set, calls <em>init_style</em> (optional)</td>
-</tr>
-<tr class="row-even"><td>init_style</td>
-<td>check if style specific conditions are met (optional)</td>
-</tr>
-<tr class="row-odd"><td>compute</td>
-<td>compute the molecular interactions (required)</td>
-</tr>
-<tr class="row-even"><td>settings</td>
-<td>apply global settings for all types (optional)</td>
-</tr>
-<tr class="row-odd"><td>coeff</td>
-<td>set coefficients for one type (required)</td>
-</tr>
-<tr class="row-even"><td>equilibrium_distance</td>
-<td>length of bond, used by SHAKE (required, bond only)</td>
-</tr>
-<tr class="row-odd"><td>equilibrium_angle</td>
-<td>opening of angle, used by SHAKE (required, angle only)</td>
-</tr>
-<tr class="row-even"><td>write &amp; read_restart</td>
-<td>writes/reads coeffs to restart files (required)</td>
-</tr>
-<tr class="row-odd"><td>single</td>
-<td>force and energy of a single bond or angle (required, bond or angle only)</td>
-</tr>
-<tr class="row-even"><td>memory_usage</td>
-<td>tally memory allocated by the style (optional)</td>
-</tr>
-</tbody>
-</table>
-<hr class="docutils" />
-</div>
-<div class="section" id="compute-styles">
-<span id="mod-3"></span><h2>10.3. Compute styles<a class="headerlink" href="#compute-styles" title="Permalink to this headline">¶</a></h2>
-<p>Classes that compute scalar and vector quantities like temperature
+for details and specific additional methods.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >init</TD><TD > check if all coefficients are set, calls <I>init_style</I> (optional)</TD></TR>
+<TR><TD >init_style</TD><TD > check if style specific conditions are met (optional)</TD></TR>
+<TR><TD >compute</TD><TD > compute the molecular interactions (required)</TD></TR>
+<TR><TD >settings</TD><TD > apply global settings for all types (optional)</TD></TR>
+<TR><TD >coeff</TD><TD > set coefficients for one type (required)</TD></TR>
+<TR><TD >equilibrium_distance</TD><TD > length of bond, used by SHAKE (required, bond only)</TD></TR>
+<TR><TD >equilibrium_angle</TD><TD > opening of angle, used by SHAKE (required, angle only)</TD></TR>
+<TR><TD >write & read_restart</TD><TD > writes/reads coeffs to restart files (required)</TD></TR>
+<TR><TD >single</TD><TD > force and energy of a single bond or angle (required, bond or angle only)</TD></TR>
+<TR><TD >memory_usage</TD><TD > tally memory allocated by the style (optional) 
+</TD></TR></TABLE></DIV>
+
+<HR>
+
+<A NAME = "mod_3"></A><H4>10.3 Compute styles 
+</H4>
+<P>Classes that compute scalar and vector quantities like temperature
 and the pressure tensor, as well as classes that compute per-atom
 quantities like kinetic energy and the centro-symmetry parameter
 are derived from the Compute class.  New styles can be created
-to add new calculations to LAMMPS.</p>
-<p>Compute_temp.cpp is a simple example of computing a scalar
+to add new calculations to LAMMPS.
+</P>
+<P>Compute_temp.cpp is a simple example of computing a scalar
 temperature.  Compute_ke_atom.cpp is a simple example of computing
-per-atom kinetic energy.</p>
-<p>Here is a brief description of methods you define in your new derived
-class.  See compute.h for details.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="22%" />
-<col width="78%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>init</td>
-<td>perform one time setup (required)</td>
-</tr>
-<tr class="row-even"><td>init_list</td>
-<td>neighbor list setup, if needed (optional)</td>
-</tr>
-<tr class="row-odd"><td>compute_scalar</td>
-<td>compute a scalar quantity (optional)</td>
-</tr>
-<tr class="row-even"><td>compute_vector</td>
-<td>compute a vector of quantities (optional)</td>
-</tr>
-<tr class="row-odd"><td>compute_peratom</td>
-<td>compute one or more quantities per atom (optional)</td>
-</tr>
-<tr class="row-even"><td>compute_local</td>
-<td>compute one or more quantities per processor (optional)</td>
-</tr>
-<tr class="row-odd"><td>pack_comm</td>
-<td>pack a buffer with items to communicate (optional)</td>
-</tr>
-<tr class="row-even"><td>unpack_comm</td>
-<td>unpack the buffer (optional)</td>
-</tr>
-<tr class="row-odd"><td>pack_reverse</td>
-<td>pack a buffer with items to reverse communicate (optional)</td>
-</tr>
-<tr class="row-even"><td>unpack_reverse</td>
-<td>unpack the buffer (optional)</td>
-</tr>
-<tr class="row-odd"><td>remove_bias</td>
-<td>remove velocity bias from one atom (optional)</td>
-</tr>
-<tr class="row-even"><td>remove_bias_all</td>
-<td>remove velocity bias from all atoms in group (optional)</td>
-</tr>
-<tr class="row-odd"><td>restore_bias</td>
-<td>restore velocity bias for one atom after remove_bias (optional)</td>
-</tr>
-<tr class="row-even"><td>restore_bias_all</td>
-<td>same as before, but for all atoms in group (optional)</td>
-</tr>
-<tr class="row-odd"><td>memory_usage</td>
-<td>tally memory usage (optional)</td>
-</tr>
-</tbody>
-</table>
-<hr class="docutils" />
-</div>
-<div class="section" id="dump-styles">
-<span id="mod-4"></span><h2>10.4. Dump styles<a class="headerlink" href="#dump-styles" title="Permalink to this headline">¶</a></h2>
-</div>
-<div class="section" id="dump-custom-output-options">
-<span id="mod-5"></span><h2>10.5. Dump custom output options<a class="headerlink" href="#dump-custom-output-options" title="Permalink to this headline">¶</a></h2>
-<p>Classes that dump per-atom info to files are derived from the Dump
+per-atom kinetic energy.
+</P>
+<P>Here is a brief description of methods you define in your new derived
+class.  See compute.h for details.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >init</TD><TD > perform one time setup (required)</TD></TR>
+<TR><TD >init_list</TD><TD > neighbor list setup, if needed (optional)</TD></TR>
+<TR><TD >compute_scalar</TD><TD > compute a scalar quantity (optional)</TD></TR>
+<TR><TD >compute_vector</TD><TD > compute a vector of quantities (optional)</TD></TR>
+<TR><TD >compute_peratom</TD><TD > compute one or more quantities per atom (optional)</TD></TR>
+<TR><TD >compute_local</TD><TD > compute one or more quantities per processor (optional)</TD></TR>
+<TR><TD >pack_comm</TD><TD > pack a buffer with items to communicate (optional)</TD></TR>
+<TR><TD >unpack_comm</TD><TD > unpack the buffer (optional)</TD></TR>
+<TR><TD >pack_reverse</TD><TD > pack a buffer with items to reverse communicate (optional)</TD></TR>
+<TR><TD >unpack_reverse</TD><TD > unpack the buffer (optional)</TD></TR>
+<TR><TD >remove_bias</TD><TD > remove velocity bias from one atom (optional)</TD></TR>
+<TR><TD >remove_bias_all</TD><TD > remove velocity bias from all atoms in group (optional)</TD></TR>
+<TR><TD >restore_bias</TD><TD > restore velocity bias for one atom after remove_bias (optional)</TD></TR>
+<TR><TD >restore_bias_all</TD><TD > same as before, but for all atoms in group (optional)</TD></TR>
+<TR><TD >memory_usage</TD><TD > tally memory usage (optional) 
+</TD></TR></TABLE></DIV>
+
+<HR>
+
+<A NAME = "mod_4"></A><H4>10.4 Dump styles 
+</H4>
+<A NAME = "mod_5"></A><H4>10.5 Dump custom output options 
+</H4>
+<P>Classes that dump per-atom info to files are derived from the Dump
 class.  To dump new quantities or in a new format, a new derived dump
 class can be added, but it is typically simpler to modify the
-DumpCustom class contained in the dump_custom.cpp file.</p>
-<p>Dump_atom.cpp is a simple example of a derived dump class.</p>
-<p>Here is a brief description of methods you define in your new derived
-class.  See dump.h for details.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="22%" />
-<col width="78%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>write_header</td>
-<td>write the header section of a snapshot of atoms</td>
-</tr>
-<tr class="row-even"><td>count</td>
-<td>count the number of lines a processor will output</td>
-</tr>
-<tr class="row-odd"><td>pack</td>
-<td>pack a proc&#8217;s output data into a buffer</td>
-</tr>
-<tr class="row-even"><td>write_data</td>
-<td>write a proc&#8217;s data to a file</td>
-</tr>
-</tbody>
-</table>
-<p>See the <a class="reference internal" href="dump.html"><em>dump</em></a> command and its <em>custom</em> style for a list of
+DumpCustom class contained in the dump_custom.cpp file.
+</P>
+<P>Dump_atom.cpp is a simple example of a derived dump class.
+</P>
+<P>Here is a brief description of methods you define in your new derived
+class.  See dump.h for details.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >write_header</TD><TD > write the header section of a snapshot of atoms</TD></TR>
+<TR><TD >count</TD><TD > count the number of lines a processor will output</TD></TR>
+<TR><TD >pack</TD><TD > pack a proc's output data into a buffer</TD></TR>
+<TR><TD >write_data</TD><TD > write a proc's data to a file 
+</TD></TR></TABLE></DIV>
+
+<P>See the <A HREF = "dump.html">dump</A> command and its <I>custom</I> style for a list of
 keywords for atom information that can already be dumped by
 DumpCustom.  It includes options to dump per-atom info from Compute
 classes, so adding a new derived Compute class is one way to calculate
-new quantities to dump.</p>
-<p>Alternatively, you can add new keywords to the dump custom command.
-Search for the word &#8220;customize&#8221; in dump_custom.cpp to see the
-half-dozen or so locations where code will need to be added.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="fix-styles">
-<span id="mod-6"></span><h2>10.6. Fix styles<a class="headerlink" href="#fix-styles" title="Permalink to this headline">¶</a></h2>
-<p>In LAMMPS, a &#8220;fix&#8221; is any operation that is computed during
+new quantities to dump.
+</P>
+<P>Alternatively, you can add new keywords to the dump custom command.
+Search for the word "customize" in dump_custom.cpp to see the
+half-dozen or so locations where code will need to be added.
+</P>
+<HR>
+
+<A NAME = "mod_6"></A><H4>10.6 Fix styles 
+</H4>
+<P>In LAMMPS, a "fix" is any operation that is computed during
 timestepping that alters some property of the system.  Essentially
 everything that happens during a simulation besides force computation,
-neighbor list construction, and output, is a &#8220;fix&#8221;.  This includes
+neighbor list construction, and output, is a "fix".  This includes
 time integration (update of coordinates and velocities), force
 constraints or boundary conditions (SHAKE or walls), and diagnostics
 (compute a diffusion coefficient).  New styles can be created to add
-new options to LAMMPS.</p>
-<p>Fix_setforce.cpp is a simple example of setting forces on atoms to
+new options to LAMMPS.
+</P>
+<P>Fix_setforce.cpp is a simple example of setting forces on atoms to
 prescribed values.  There are dozens of fix options already in LAMMPS;
 choose one as a template that is similar to what you want to
-implement.</p>
-<p>Here is a brief description of methods you can define in your new
-derived class.  See fix.h for details.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="22%" />
-<col width="78%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>setmask</td>
-<td>determines when the fix is called during the timestep (required)</td>
-</tr>
-<tr class="row-even"><td>init</td>
-<td>initialization before a run (optional)</td>
-</tr>
-<tr class="row-odd"><td>setup_pre_exchange</td>
-<td>called before atom exchange in setup (optional)</td>
-</tr>
-<tr class="row-even"><td>setup_pre_force</td>
-<td>called before force computation in setup (optional)</td>
-</tr>
-<tr class="row-odd"><td>setup</td>
-<td>called immediately before the 1st timestep and after forces are computed (optional)</td>
-</tr>
-<tr class="row-even"><td>min_setup_pre_force</td>
-<td>like setup_pre_force, but for minimizations instead of MD runs (optional)</td>
-</tr>
-<tr class="row-odd"><td>min_setup</td>
-<td>like setup, but for minimizations instead of MD runs (optional)</td>
-</tr>
-<tr class="row-even"><td>initial_integrate</td>
-<td>called at very beginning of each timestep (optional)</td>
-</tr>
-<tr class="row-odd"><td>pre_exchange</td>
-<td>called before atom exchange on re-neighboring steps (optional)</td>
-</tr>
-<tr class="row-even"><td>pre_neighbor</td>
-<td>called before neighbor list build (optional)</td>
-</tr>
-<tr class="row-odd"><td>pre_force</td>
-<td>called before pair &amp; molecular forces are computed (optional)</td>
-</tr>
-<tr class="row-even"><td>post_force</td>
-<td>called after pair &amp; molecular forces are computed and communicated (optional)</td>
-</tr>
-<tr class="row-odd"><td>final_integrate</td>
-<td>called at end of each timestep (optional)</td>
-</tr>
-<tr class="row-even"><td>end_of_step</td>
-<td>called at very end of timestep (optional)</td>
-</tr>
-<tr class="row-odd"><td>write_restart</td>
-<td>dumps fix info to restart file (optional)</td>
-</tr>
-<tr class="row-even"><td>restart</td>
-<td>uses info from restart file to re-initialize the fix (optional)</td>
-</tr>
-<tr class="row-odd"><td>grow_arrays</td>
-<td>allocate memory for atom-based arrays used by fix (optional)</td>
-</tr>
-<tr class="row-even"><td>copy_arrays</td>
-<td>copy atom info when an atom migrates to a new processor (optional)</td>
-</tr>
-<tr class="row-odd"><td>pack_exchange</td>
-<td>store atom&#8217;s data in a buffer (optional)</td>
-</tr>
-<tr class="row-even"><td>unpack_exchange</td>
-<td>retrieve atom&#8217;s data from a buffer (optional)</td>
-</tr>
-<tr class="row-odd"><td>pack_restart</td>
-<td>store atom&#8217;s data for writing to restart file (optional)</td>
-</tr>
-<tr class="row-even"><td>unpack_restart</td>
-<td>retrieve atom&#8217;s data from a restart file buffer (optional)</td>
-</tr>
-<tr class="row-odd"><td>size_restart</td>
-<td>size of atom&#8217;s data (optional)</td>
-</tr>
-<tr class="row-even"><td>maxsize_restart</td>
-<td>max size of atom&#8217;s data (optional)</td>
-</tr>
-<tr class="row-odd"><td>setup_pre_force_respa</td>
-<td>same as setup_pre_force, but for rRESPA (optional)</td>
-</tr>
-<tr class="row-even"><td>initial_integrate_respa</td>
-<td>same as initial_integrate, but for rRESPA (optional)</td>
-</tr>
-<tr class="row-odd"><td>post_integrate_respa</td>
-<td>called after the first half integration step is done in rRESPA (optional)</td>
-</tr>
-<tr class="row-even"><td>pre_force_respa</td>
-<td>same as pre_force, but for rRESPA (optional)</td>
-</tr>
-<tr class="row-odd"><td>post_force_respa</td>
-<td>same as post_force, but for rRESPA (optional)</td>
-</tr>
-<tr class="row-even"><td>final_integrate_respa</td>
-<td>same as final_integrate, but for rRESPA (optional)</td>
-</tr>
-<tr class="row-odd"><td>min_pre_force</td>
-<td>called after pair &amp; molecular forces are computed in minimizer (optional)</td>
-</tr>
-<tr class="row-even"><td>min_post_force</td>
-<td>called after pair &amp; molecular forces are computed and communicated in minmizer (optional)</td>
-</tr>
-<tr class="row-odd"><td>min_store</td>
-<td>store extra data for linesearch based minimization on a LIFO stack (optional)</td>
-</tr>
-<tr class="row-even"><td>min_pushstore</td>
-<td>push the minimization LIFO stack one element down (optional)</td>
-</tr>
-<tr class="row-odd"><td>min_popstore</td>
-<td>pop the minimization LIFO stack one element up (optional)</td>
-</tr>
-<tr class="row-even"><td>min_clearstore</td>
-<td>clear minimization LIFO stack (optional)</td>
-</tr>
-<tr class="row-odd"><td>min_step</td>
-<td>reset or move forward on line search minimization (optional)</td>
-</tr>
-<tr class="row-even"><td>min_dof</td>
-<td>report number of degrees of freedom <em>added</em> by this fix in minimization (optional)</td>
-</tr>
-<tr class="row-odd"><td>max_alpha</td>
-<td>report maximum allowed step size during linesearch minimization (optional)</td>
-</tr>
-<tr class="row-even"><td>pack_comm</td>
-<td>pack a buffer to communicate a per-atom quantity (optional)</td>
-</tr>
-<tr class="row-odd"><td>unpack_comm</td>
-<td>unpack a buffer to communicate a per-atom quantity (optional)</td>
-</tr>
-<tr class="row-even"><td>pack_reverse_comm</td>
-<td>pack a buffer to reverse communicate a per-atom quantity (optional)</td>
-</tr>
-<tr class="row-odd"><td>unpack_reverse_comm</td>
-<td>unpack a buffer to reverse communicate a per-atom quantity (optional)</td>
-</tr>
-<tr class="row-even"><td>dof</td>
-<td>report number of degrees of freedom <em>removed</em> by this fix during MD (optional)</td>
-</tr>
-<tr class="row-odd"><td>compute_scalar</td>
-<td>return a global scalar property that the fix computes (optional)</td>
-</tr>
-<tr class="row-even"><td>compute_vector</td>
-<td>return a component of a vector property that the fix computes (optional)</td>
-</tr>
-<tr class="row-odd"><td>compute_array</td>
-<td>return a component of an array property that the fix computes (optional)</td>
-</tr>
-<tr class="row-even"><td>deform</td>
-<td>called when the box size is changed (optional)</td>
-</tr>
-<tr class="row-odd"><td>reset_target</td>
-<td>called when a change of the target temperature is requested during a run (optional)</td>
-</tr>
-<tr class="row-even"><td>reset_dt</td>
-<td>is called when a change of the time step is requested during a run (optional)</td>
-</tr>
-<tr class="row-odd"><td>modify_param</td>
-<td>called when a fix_modify request is executed (optional)</td>
-</tr>
-<tr class="row-even"><td>memory_usage</td>
-<td>report memory used by fix (optional)</td>
-</tr>
-<tr class="row-odd"><td>thermo</td>
-<td>compute quantities for thermodynamic output (optional)</td>
-</tr>
-</tbody>
-</table>
-<p>Typically, only a small fraction of these methods are defined for a
+implement.
+</P>
+<P>Here is a brief description of methods you can define in your new
+derived class.  See fix.h for details.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >setmask</TD><TD > determines when the fix is called during the timestep (required)</TD></TR>
+<TR><TD >init</TD><TD > initialization before a run (optional)</TD></TR>
+<TR><TD >setup_pre_exchange</TD><TD > called before atom exchange in setup (optional)</TD></TR>
+<TR><TD >setup_pre_force</TD><TD > called before force computation in setup (optional)</TD></TR>
+<TR><TD >setup</TD><TD > called immediately before the 1st timestep and after forces are computed (optional)</TD></TR>
+<TR><TD >min_setup_pre_force</TD><TD > like setup_pre_force, but for minimizations instead of MD runs (optional)</TD></TR>
+<TR><TD >min_setup</TD><TD > like setup, but for minimizations instead of MD runs (optional)</TD></TR>
+<TR><TD >initial_integrate</TD><TD > called at very beginning of each timestep (optional)</TD></TR>
+<TR><TD >pre_exchange</TD><TD > called before atom exchange on re-neighboring steps (optional)</TD></TR>
+<TR><TD >pre_neighbor</TD><TD > called before neighbor list build (optional)</TD></TR>
+<TR><TD >pre_force</TD><TD > called before pair & molecular forces are computed (optional)</TD></TR>
+<TR><TD >post_force</TD><TD > called after pair & molecular forces are computed and communicated (optional)</TD></TR>
+<TR><TD >final_integrate</TD><TD > called at end of each timestep (optional)</TD></TR>
+<TR><TD >end_of_step</TD><TD > called at very end of timestep (optional)</TD></TR>
+<TR><TD >write_restart</TD><TD > dumps fix info to restart file (optional)</TD></TR>
+<TR><TD >restart</TD><TD > uses info from restart file to re-initialize the fix (optional)</TD></TR>
+<TR><TD >grow_arrays</TD><TD > allocate memory for atom-based arrays used by fix (optional)</TD></TR>
+<TR><TD >copy_arrays</TD><TD > copy atom info when an atom migrates to a new processor (optional)</TD></TR>
+<TR><TD >pack_exchange</TD><TD > store atom's data in a buffer (optional)</TD></TR>
+<TR><TD >unpack_exchange</TD><TD > retrieve atom's data from a buffer (optional)</TD></TR>
+<TR><TD >pack_restart</TD><TD > store atom's data for writing to restart file (optional)</TD></TR>
+<TR><TD >unpack_restart</TD><TD > retrieve atom's data from a restart file buffer (optional)</TD></TR>
+<TR><TD >size_restart</TD><TD > size of atom's data (optional)</TD></TR>
+<TR><TD >maxsize_restart</TD><TD > max size of atom's data (optional)</TD></TR>
+<TR><TD >setup_pre_force_respa</TD><TD > same as setup_pre_force, but for rRESPA (optional)</TD></TR>
+<TR><TD >initial_integrate_respa</TD><TD > same as initial_integrate, but for rRESPA (optional)</TD></TR>
+<TR><TD >post_integrate_respa</TD><TD > called after the first half integration step is done in rRESPA (optional)</TD></TR>
+<TR><TD >pre_force_respa</TD><TD > same as pre_force, but for rRESPA (optional)</TD></TR>
+<TR><TD >post_force_respa</TD><TD > same as post_force, but for rRESPA (optional)</TD></TR>
+<TR><TD >final_integrate_respa</TD><TD > same as final_integrate, but for rRESPA (optional)</TD></TR>
+<TR><TD >min_pre_force</TD><TD > called after pair & molecular forces are computed in minimizer (optional)</TD></TR>
+<TR><TD >min_post_force</TD><TD > called after pair & molecular forces are computed and communicated in minmizer (optional)</TD></TR>
+<TR><TD >min_store</TD><TD > store extra data for linesearch based minimization on a LIFO stack (optional)</TD></TR>
+<TR><TD >min_pushstore</TD><TD > push the minimization LIFO stack one element down (optional)</TD></TR>
+<TR><TD >min_popstore</TD><TD > pop the minimization LIFO stack one element up (optional)</TD></TR>
+<TR><TD >min_clearstore</TD><TD > clear minimization LIFO stack (optional)</TD></TR>
+<TR><TD >min_step</TD><TD > reset or move forward on line search minimization (optional)</TD></TR>
+<TR><TD >min_dof</TD><TD > report number of degrees of freedom <I>added</I> by this fix in minimization (optional)</TD></TR>
+<TR><TD >max_alpha</TD><TD > report maximum allowed step size during linesearch minimization (optional)</TD></TR>
+<TR><TD >pack_comm</TD><TD > pack a buffer to communicate a per-atom quantity (optional)</TD></TR>
+<TR><TD >unpack_comm</TD><TD > unpack a buffer to communicate a per-atom quantity (optional)</TD></TR>
+<TR><TD >pack_reverse_comm</TD><TD > pack a buffer to reverse communicate a per-atom quantity (optional)</TD></TR>
+<TR><TD >unpack_reverse_comm</TD><TD > unpack a buffer to reverse communicate a per-atom quantity (optional)</TD></TR>
+<TR><TD >dof</TD><TD > report number of degrees of freedom <I>removed</I> by this fix during MD (optional)</TD></TR>
+<TR><TD >compute_scalar</TD><TD > return a global scalar property that the fix computes (optional)</TD></TR>
+<TR><TD >compute_vector</TD><TD > return a component of a vector property that the fix computes (optional)</TD></TR>
+<TR><TD >compute_array</TD><TD > return a component of an array property that the fix computes (optional)</TD></TR>
+<TR><TD >deform</TD><TD > called when the box size is changed (optional)</TD></TR>
+<TR><TD >reset_target</TD><TD > called when a change of the target temperature is requested during a run (optional)</TD></TR>
+<TR><TD >reset_dt</TD><TD > is called when a change of the time step is requested during a run (optional)</TD></TR>
+<TR><TD >modify_param</TD><TD > called when a fix_modify request is executed (optional)</TD></TR>
+<TR><TD >memory_usage</TD><TD > report memory used by fix (optional)</TD></TR>
+<TR><TD >thermo</TD><TD > compute quantities for thermodynamic output (optional) 
+</TD></TR></TABLE></DIV>
+
+<P>Typically, only a small fraction of these methods are defined for a
 particular fix.  Setmask is mandatory, as it determines when the fix
 will be invoked during the timestep.  Fixes that perform time
-integration (<em>nve</em>, <em>nvt</em>, <em>npt</em>) implement initial_integrate() and
+integration (<I>nve</I>, <I>nvt</I>, <I>npt</I>) implement initial_integrate() and
 final_integrate() to perform velocity Verlet updates.  Fixes that
-constrain forces implement post_force().</p>
-<p>Fixes that perform diagnostics typically implement end_of_step().  For
+constrain forces implement post_force().
+</P>
+<P>Fixes that perform diagnostics typically implement end_of_step().  For
 an end_of_step fix, one of your fix arguments must be the variable
-&#8220;nevery&#8221; which is used to determine when to call the fix and you must
+"nevery" which is used to determine when to call the fix and you must
 set this variable in the constructor of your fix.  By convention, this
-is the first argument the fix defines (after the ID, group-ID, style).</p>
-<p>If the fix needs to store information for each atom that persists from
+is the first argument the fix defines (after the ID, group-ID, style).
+</P>
+<P>If the fix needs to store information for each atom that persists from
 timestep to timestep, it can manage that memory and migrate the info
 with the atoms as they move from processors to processor by
 implementing the grow_arrays, copy_arrays, pack_exchange, and
 unpack_exchange methods.  Similarly, the pack_restart and
 unpack_restart methods can be implemented to store information about
 the fix in restart files.  If you wish an integrator or force
-constraint fix to work with rRESPA (see the <a class="reference internal" href="run_style.html"><em>run_style</em></a>
+constraint fix to work with rRESPA (see the <A HREF = "run_style.html">run_style</A>
 command), the initial_integrate, post_force_integrate, and
 final_integrate_respa methods can be implemented.  The thermo method
 enables a fix to contribute values to thermodynamic output, as printed
-quantities and/or to be summed to the potential energy of the system.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="input-script-commands">
-<span id="mod-7"></span><h2>10.7. Input script commands<a class="headerlink" href="#input-script-commands" title="Permalink to this headline">¶</a></h2>
-<p>New commands can be added to LAMMPS input scripts by adding new
-classes that have a &#8220;command&#8221; method.  For example, the create_atoms,
+quantities and/or to be summed to the potential energy of the system.
+</P>
+<HR>
+
+<A NAME = "mod_7"></A><H4>10.7 Input script commands 
+</H4>
+<P>New commands can be added to LAMMPS input scripts by adding new
+classes that have a "command" method.  For example, the create_atoms,
 read_data, velocity, and run commands are all implemented in this
 fashion.  When such a command is encountered in the LAMMPS input
 script, LAMMPS simply creates a class with the corresponding name,
-invokes the &#8220;command&#8221; method of the class, and passes it the arguments
+invokes the "command" method of the class, and passes it the arguments
 from the input script.  The command method can perform whatever
-operations it wishes on LAMMPS data structures.</p>
-<p>The single method your new class must define is as follows:</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="18%" />
-<col width="82%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>command</td>
-<td>operations performed by the new command</td>
-</tr>
-</tbody>
-</table>
-<p>Of course, the new class can define other methods and variables as
-needed.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="kspace-computations">
-<span id="mod-8"></span><h2>10.8. Kspace computations<a class="headerlink" href="#kspace-computations" title="Permalink to this headline">¶</a></h2>
-<p>Classes that compute long-range Coulombic interactions via K-space
+operations it wishes on LAMMPS data structures.
+</P>
+<P>The single method your new class must define is as follows:
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >command</TD><TD > operations performed by the new command 
+</TD></TR></TABLE></DIV>
+
+<P>Of course, the new class can define other methods and variables as
+needed.
+</P>
+<HR>
+
+<A NAME = "mod_8"></A><H4>10.8 Kspace computations 
+</H4>
+<P>Classes that compute long-range Coulombic interactions via K-space
 representations (Ewald, PPPM) are derived from the KSpace class.  New
-styles can be created to add new K-space options to LAMMPS.</p>
-<p>Ewald.cpp is an example of computing K-space interactions.</p>
-<p>Here is a brief description of methods you define in your new derived
-class.  See kspace.h for details.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="23%" />
-<col width="77%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>init</td>
-<td>initialize the calculation before a run</td>
-</tr>
-<tr class="row-even"><td>setup</td>
-<td>computation before the 1st timestep of a run</td>
-</tr>
-<tr class="row-odd"><td>compute</td>
-<td>every-timestep computation</td>
-</tr>
-<tr class="row-even"><td>memory_usage</td>
-<td>tally of memory usage</td>
-</tr>
-</tbody>
-</table>
-<hr class="docutils" />
-</div>
-<div class="section" id="minimization-styles">
-<span id="mod-9"></span><h2>10.9. Minimization styles<a class="headerlink" href="#minimization-styles" title="Permalink to this headline">¶</a></h2>
-<p>Classes that perform energy minimization derived from the Min class.
+styles can be created to add new K-space options to LAMMPS.
+</P>
+<P>Ewald.cpp is an example of computing K-space interactions.
+</P>
+<P>Here is a brief description of methods you define in your new derived
+class.  See kspace.h for details.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >init</TD><TD > initialize the calculation before a run</TD></TR>
+<TR><TD >setup</TD><TD > computation before the 1st timestep of a run</TD></TR>
+<TR><TD >compute</TD><TD > every-timestep computation</TD></TR>
+<TR><TD >memory_usage</TD><TD > tally of memory usage 
+</TD></TR></TABLE></DIV>
+
+<HR>
+
+<A NAME = "mod_9"></A><H4>10.9 Minimization styles 
+</H4>
+<P>Classes that perform energy minimization derived from the Min class.
 New styles can be created to add new minimization algorithms to
-LAMMPS.</p>
-<p>Min_cg.cpp is an example of conjugate gradient minimization.</p>
-<p>Here is a brief description of methods you define in your new derived
-class.  See min.h for details.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="25%" />
-<col width="75%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>init</td>
-<td>initialize the minimization before a run</td>
-</tr>
-<tr class="row-even"><td>run</td>
-<td>perform the minimization</td>
-</tr>
-<tr class="row-odd"><td>memory_usage</td>
-<td>tally of memory usage</td>
-</tr>
-</tbody>
-</table>
-<hr class="docutils" />
-</div>
-<div class="section" id="pairwise-potentials">
-<span id="mod-10"></span><h2>10.10. Pairwise potentials<a class="headerlink" href="#pairwise-potentials" title="Permalink to this headline">¶</a></h2>
-<p>Classes that compute pairwise interactions are derived from the Pair
+LAMMPS.
+</P>
+<P>Min_cg.cpp is an example of conjugate gradient minimization.
+</P>
+<P>Here is a brief description of methods you define in your new derived
+class.  See min.h for details.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >init</TD><TD > initialize the minimization before a run</TD></TR>
+<TR><TD >run</TD><TD > perform the minimization</TD></TR>
+<TR><TD >memory_usage</TD><TD > tally of memory usage 
+</TD></TR></TABLE></DIV>
+
+<HR>
+
+<A NAME = "mod_10"></A><H4>10.10 Pairwise potentials 
+</H4>
+<P>Classes that compute pairwise interactions are derived from the Pair
 class.  In LAMMPS, pairwise calculation include manybody potentials
 such as EAM or Tersoff where particles interact without a static bond
 topology.  New styles can be created to add new pair potentials to
-LAMMPS.</p>
-<p>Pair_lj_cut.cpp is a simple example of a Pair class, though it
-includes some optional methods to enable its use with rRESPA.</p>
-<p>Here is a brief description of the class methods in pair.h:</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="32%" />
-<col width="68%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>compute</td>
-<td>workhorse routine that computes pairwise interactions</td>
-</tr>
-<tr class="row-even"><td>settings</td>
-<td>reads the input script line with arguments you define</td>
-</tr>
-<tr class="row-odd"><td>coeff</td>
-<td>set coefficients for one i,j type pair</td>
-</tr>
-<tr class="row-even"><td>init_one</td>
-<td>perform initialization for one i,j type pair</td>
-</tr>
-<tr class="row-odd"><td>init_style</td>
-<td>initialization specific to this pair style</td>
-</tr>
-<tr class="row-even"><td>write &amp; read_restart</td>
-<td>write/read i,j pair coeffs to restart files</td>
-</tr>
-<tr class="row-odd"><td>write &amp; read_restart_settings</td>
-<td>write/read global settings to restart files</td>
-</tr>
-<tr class="row-even"><td>single</td>
-<td>force and energy of a single pairwise interaction between 2 atoms</td>
-</tr>
-<tr class="row-odd"><td>compute_inner/middle/outer</td>
-<td>versions of compute used by rRESPA</td>
-</tr>
-</tbody>
-</table>
-<p>The inner/middle/outer routines are optional.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="region-styles">
-<span id="mod-11"></span><h2>10.11. Region styles<a class="headerlink" href="#region-styles" title="Permalink to this headline">¶</a></h2>
-<p>Classes that define geometric regions are derived from the Region
+LAMMPS.
+</P>
+<P>Pair_lj_cut.cpp is a simple example of a Pair class, though it
+includes some optional methods to enable its use with rRESPA.
+</P>
+<P>Here is a brief description of the class methods in pair.h:
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >compute</TD><TD > workhorse routine that computes pairwise interactions</TD></TR>
+<TR><TD >settings</TD><TD > reads the input script line with arguments you define</TD></TR>
+<TR><TD >coeff</TD><TD > set coefficients for one i,j type pair</TD></TR>
+<TR><TD >init_one</TD><TD > perform initialization for one i,j type pair</TD></TR>
+<TR><TD >init_style</TD><TD > initialization specific to this pair style</TD></TR>
+<TR><TD >write & read_restart</TD><TD > write/read i,j pair coeffs to restart files</TD></TR>
+<TR><TD >write & read_restart_settings</TD><TD > write/read global settings to restart files</TD></TR>
+<TR><TD >single</TD><TD > force and energy of a single pairwise interaction between 2 atoms</TD></TR>
+<TR><TD >compute_inner/middle/outer</TD><TD > versions of compute used by rRESPA 
+</TD></TR></TABLE></DIV>
+
+<P>The inner/middle/outer routines are optional.
+</P>
+<HR>
+
+<A NAME = "mod_11"></A><H4>10.11 Region styles 
+</H4>
+<P>Classes that define geometric regions are derived from the Region
 class.  Regions are used elsewhere in LAMMPS to group atoms, delete
 atoms to create a void, insert atoms in a specified region, etc.  New
-styles can be created to add new region shapes to LAMMPS.</p>
-<p>Region_sphere.cpp is an example of a spherical region.</p>
-<p>Here is a brief description of methods you define in your new derived
-class.  See region.h for details.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="14%" />
-<col width="86%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>match</td>
-<td>determine whether a point is in the region</td>
-</tr>
-</tbody>
-</table>
-<hr class="docutils" />
-</div>
-<div class="section" id="body-styles">
-<span id="mod-12"></span><h2>10.12. Body styles<a class="headerlink" href="#body-styles" title="Permalink to this headline">¶</a></h2>
-<p>Classes that define body particles are derived from the Body class.
+styles can be created to add new region shapes to LAMMPS.
+</P>
+<P>Region_sphere.cpp is an example of a spherical region.
+</P>
+<P>Here is a brief description of methods you define in your new derived
+class.  See region.h for details.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >match</TD><TD > determine whether a point is in the region 
+</TD></TR></TABLE></DIV>
+
+<HR>
+
+<A NAME = "mod_12"></A><H4>10.11 Body styles 
+</H4>
+<P>Classes that define body particles are derived from the Body class.
 Body particles can represent complex entities, such as surface meshes
 of discrete points, collections of sub-particles, deformable objects,
-etc.</p>
-<p>See <a class="reference internal" href="Section_howto.html#howto-14"><span>Section_howto 14</span></a> of the manual for
-an overview of using body particles and the <a class="reference internal" href="body.html"><em>body</em></a> doc page
+etc.
+</P>
+<P>See <A HREF = "Section_howto.html#howto_14">Section_howto 14</A> of the manual for
+an overview of using body particles and the <A HREF = "body.html">body</A> doc page
 for details on the various body styles LAMMPS supports.  New styles
-can be created to add new kinds of body particles to LAMMPS.</p>
-<p>Body_nparticle.cpp is an example of a body particle that is treated as
-a rigid body containing N sub-particles.</p>
-<p>Here is a brief description of methods you define in your new derived
-class.  See body.h for details.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="25%" />
-<col width="75%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>data_body</td>
-<td>process a line from the Bodies section of a data file</td>
-</tr>
-<tr class="row-even"><td>noutrow</td>
-<td>number of sub-particles output is generated for</td>
-</tr>
-<tr class="row-odd"><td>noutcol</td>
-<td>number of values per-sub-particle output is generated for</td>
-</tr>
-<tr class="row-even"><td>output</td>
-<td>output values for the Mth sub-particle</td>
-</tr>
-<tr class="row-odd"><td>pack_comm_body</td>
-<td>body attributes to communicate every timestep</td>
-</tr>
-<tr class="row-even"><td>unpack_comm_body</td>
-<td>unpacking of those attributes</td>
-</tr>
-<tr class="row-odd"><td>pack_border_body</td>
-<td>body attributes to communicate when reneighboring is done</td>
-</tr>
-<tr class="row-even"><td>unpack_border_body</td>
-<td>unpacking of those attributes</td>
-</tr>
-</tbody>
-</table>
-<hr class="docutils" />
-</div>
-<div class="section" id="thermodynamic-output-options">
-<span id="mod-13"></span><h2>10.13. Thermodynamic output options<a class="headerlink" href="#thermodynamic-output-options" title="Permalink to this headline">¶</a></h2>
-<p>There is one class that computes and prints thermodynamic information
-to the screen and log file; see the file thermo.cpp.</p>
-<p>There are two styles defined in thermo.cpp: &#8220;one&#8221; and &#8220;multi&#8221;.  There
-is also a flexible &#8220;custom&#8221; style which allows the user to explicitly
+can be created to add new kinds of body particles to LAMMPS.
+</P>
+<P>Body_nparticle.cpp is an example of a body particle that is treated as
+a rigid body containing N sub-particles.
+</P>
+<P>Here is a brief description of methods you define in your new derived
+class.  See body.h for details.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >data_body</TD><TD > process a line from the Bodies section of a data file</TD></TR>
+<TR><TD >noutrow</TD><TD > number of sub-particles output is generated for</TD></TR>
+<TR><TD >noutcol</TD><TD > number of values per-sub-particle output is generated for</TD></TR>
+<TR><TD >output</TD><TD > output values for the Mth sub-particle</TD></TR>
+<TR><TD >pack_comm_body</TD><TD > body attributes to communicate every timestep</TD></TR>
+<TR><TD >unpack_comm_body</TD><TD > unpacking of those attributes</TD></TR>
+<TR><TD >pack_border_body</TD><TD > body attributes to communicate when reneighboring is done</TD></TR>
+<TR><TD >unpack_border_body</TD><TD > unpacking of those attributes 
+</TD></TR></TABLE></DIV>
+
+<HR>
+
+<A NAME = "mod_13"></A><H4>10.13 Thermodynamic output options 
+</H4>
+<P>There is one class that computes and prints thermodynamic information
+to the screen and log file; see the file thermo.cpp.
+</P>
+<P>There are two styles defined in thermo.cpp: "one" and "multi".  There
+is also a flexible "custom" style which allows the user to explicitly
 list keywords for quantities to print when thermodynamic info is
-output.  See the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command for a list
-of defined quantities.</p>
-<p>The thermo styles (one, multi, etc) are simply lists of keywords.
+output.  See the <A HREF = "thermo_style.html">thermo_style</A> command for a list
+of defined quantities.
+</P>
+<P>The thermo styles (one, multi, etc) are simply lists of keywords.
 Adding a new style thus only requires defining a new list of keywords.
-Search for the word &#8220;customize&#8221; with references to &#8220;thermo style&#8221; in
-thermo.cpp to see the two locations where code will need to be added.</p>
-<p>New keywords can also be added to thermo.cpp to compute new quantities
-for output.  Search for the word &#8220;customize&#8221; with references to
-&#8220;keyword&#8221; in thermo.cpp to see the several locations where code will
-need to be added.</p>
-<p>Note that the <a class="reference internal" href="thermo.html"><em>thermo_style custom</em></a> command already allows
-for thermo output of quantities calculated by <a class="reference internal" href="fix.html"><em>fixes</em></a>,
-<a class="reference internal" href="compute.html"><em>computes</em></a>, and <a class="reference internal" href="variable.html"><em>variables</em></a>.  Thus, it may
+Search for the word "customize" with references to "thermo style" in
+thermo.cpp to see the two locations where code will need to be added.
+</P>
+<P>New keywords can also be added to thermo.cpp to compute new quantities
+for output.  Search for the word "customize" with references to
+"keyword" in thermo.cpp to see the several locations where code will
+need to be added.
+</P>
+<P>Note that the <A HREF = "thermo.html">thermo_style custom</A> command already allows
+for thermo output of quantities calculated by <A HREF = "fix.html">fixes</A>,
+<A HREF = "compute.html">computes</A>, and <A HREF = "variable.html">variables</A>.  Thus, it may
 be simpler to compute what you wish via one of those constructs, than
-by adding a new keyword to the thermo command.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="variable-options">
-<span id="mod-14"></span><h2>10.14. Variable options<a class="headerlink" href="#variable-options" title="Permalink to this headline">¶</a></h2>
-<p>There is one class that computes and stores <a class="reference internal" href="variable.html"><em>variable</em></a>
+by adding a new keyword to the thermo command.
+</P>
+<HR>
+
+<A NAME = "mod_14"></A><H4>10.14 Variable options 
+</H4>
+<P>There is one class that computes and stores <A HREF = "variable.html">variable</A>
 information in LAMMPS; see the file variable.cpp.  The value
 associated with a variable can be periodically printed to the screen
-via the <a class="reference internal" href="print.html"><em>print</em></a>, <a class="reference internal" href="fix_print.html"><em>fix print</em></a>, or
-<a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> commands.  Variables of style
-&#8220;equal&#8221; can compute complex equations that involve the following types
-of arguments:</p>
-<div class="highlight-python"><div class="highlight"><pre>thermo keywords = ke, vol, atoms, ...
+via the <A HREF = "print.html">print</A>, <A HREF = "fix_print.html">fix print</A>, or
+<A HREF = "thermo_style.html">thermo_style custom</A> commands.  Variables of style
+"equal" can compute complex equations that involve the following types
+of arguments:
+</P>
+<PRE>thermo keywords = ke, vol, atoms, ...
 other variables = v_a, v_myvar, ...
 math functions = div(x,y), mult(x,y), add(x,y), ...
 group functions = mass(group), xcm(group,x), ...
 atom values = x[123], y[3], vx[34], ...
-compute values = c_mytemp[0], c_thermo_press[3], ...
-</pre></div>
-</div>
-<p>Adding keywords for the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command
+compute values = c_mytemp[0], c_thermo_press[3], ... 
+</PRE>
+<P>Adding keywords for the <A HREF = "thermo_style.html">thermo_style custom</A> command
 (which can then be accessed by variables) was discussed
-<a class="reference internal" href="Section_howto.html#thermo"><span>here</span></a> on this page.</p>
-<p>Adding a new math function of one or two arguments can be done by
+<A HREF = "Section_modify.html#thermo">here</A> on this page.
+</P>
+<P>Adding a new math function of one or two arguments can be done by
 editing one section of the Variable::evaulate() method.  Search for
-the word &#8220;customize&#8221; to find the appropriate location.</p>
-<p>Adding a new group function can be done by editing one section of the
-Variable::evaulate() method.  Search for the word &#8220;customize&#8221; to find
+the word "customize" to find the appropriate location.
+</P>
+<P>Adding a new group function can be done by editing one section of the
+Variable::evaulate() method.  Search for the word "customize" to find
 the appropriate location.  You may need to add a new method to the
-Group class as well (see the group.cpp file).</p>
-<p>Accessing a new atom-based vector can be done by editing one section
-of the Variable::evaulate() method.  Search for the word &#8220;customize&#8221;
-to find the appropriate location.</p>
-<p>Adding new <a class="reference internal" href="compute.html"><em>compute styles</em></a> (whose calculated values can
+Group class as well (see the group.cpp file).
+</P>
+<P>Accessing a new atom-based vector can be done by editing one section
+of the Variable::evaulate() method.  Search for the word "customize"
+to find the appropriate location.
+</P>
+<P>Adding new <A HREF = "compute.html">compute styles</A> (whose calculated values can
 then be accessed by variables) was discussed
-<a class="reference internal" href="Section_howto.html#compute"><span>here</span></a> on this page.</p>
-</div>
-<div class="section" id="submitting-new-features-for-inclusion-in-lammps">
-<span id="mod-15"></span><h2>10.15. Submitting new features for inclusion in LAMMPS<a class="headerlink" href="#submitting-new-features-for-inclusion-in-lammps" title="Permalink to this headline">¶</a></h2>
-<p>We encourage users to submit new features to <a class="reference external" href="http://lammps.sandia.gov/authors.html">the developers</a> that they add to
+<A HREF = "Section_modify.html#compute">here</A> on this page.
+</P>
+<HR>
+
+<HR>
+
+<A NAME = "mod_15"></A><H4>10.15 Submitting new features for inclusion in LAMMPS 
+</H4>
+<P>We encourage users to submit new features to <A HREF = "http://lammps.sandia.gov/authors.html">the
+developers</A> that they add to
 LAMMPS, especially if you think they will be of interest to other
 users.  If they are broadly useful we may add them as core files to
-LAMMPS or as part of a <a class="reference internal" href="Section_start.html#start-3"><span>standard package</span></a>.
+LAMMPS or as part of a <A HREF = "Section_start.html#start_3">standard package</A>.
 Else we will add them as a user-contributed file or package.  Examples
 of user packages are in src sub-directories that start with USER.  The
 USER-MISC package is simply a collection of (mostly) unrelated single
 files, which is the simplest way to have your contribution quickly
 added to the LAMMPS distribution.  You can see a list of the both
-standard and user packages by typing &#8220;make package&#8221; in the LAMMPS src
-directory.</p>
-<p>Note that by providing us the files to release, you are agreeing to
+standard and user packages by typing "make package" in the LAMMPS src
+directory.
+</P>
+<P>Note that by providing us the files to release, you are agreeing to
 make them open-source, i.e. we can release them under the terms of the
-GPL, used as a license for the rest of LAMMPS.  See <a class="reference internal" href="Section_intro.html#intro-4"><span>Section 1.4</span></a> for details.</p>
-<p>With user packages and files, all we are really providing (aside from
+GPL, used as a license for the rest of LAMMPS.  See <A HREF = "Section_intro.html#intro_4">Section
+1.4</A> for details.
+</P>
+<P>With user packages and files, all we are really providing (aside from
 the fame and fortune that accompanies having your name in the source
-code and on the <a class="reference external" href="http://lammps.sandia.gov/authors.html">Authors page</a>
-of the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW site</a>), is a means for you to distribute your
+code and on the <A HREF = "http://lammps.sandia.gov/authors.html">Authors page</A>
+of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW site</A>), is a means for you to distribute your
 work to the LAMMPS user community, and a mechanism for others to
 easily try out your new feature.  This may help you find bugs or make
-contact with new collaborators.  Note that you&#8217;re also implicitly
+contact with new collaborators.  Note that you're also implicitly
 agreeing to support your code which means answer questions, fix bugs,
 and maintain it if LAMMPS changes in some way that breaks it (an
-unusual event).</p>
-<div class="admonition note">
-<p class="first admonition-title">Note</p>
-<p class="last">If you prefer to actively develop and support your add-on
+unusual event).
+</P>
+<P>NOTE: If you prefer to actively develop and support your add-on
 feature yourself, then you may wish to make it available for download
 from your own website, as a user package that LAMMPS users can add to
-their copy of LAMMPS.  See the <a class="reference external" href="http://lammps.sandia.gov/offsite.html">Offsite LAMMPS packages and tools</a> page of the LAMMPS web
+their copy of LAMMPS.  See the <A HREF = "http://lammps.sandia.gov/offsite.html">Offsite LAMMPS packages and
+tools</A> page of the LAMMPS web
 site for examples of groups that do this.  We are happy to advertise
 your package and web site from that page.  Simply email the
-<a class="reference external" href="http://lammps.sandia.gov/authors.html">developers</a> with info about
-your package and we will post it there.</p>
-</div>
-<p>The previous sections of this doc page describe how to add new &#8220;style&#8221;
+<A HREF = "http://lammps.sandia.gov/authors.html">developers</A> with info about
+your package and we will post it there.
+</P>
+<P>The previous sections of this doc page describe how to add new "style"
 files of various kinds to LAMMPS.  Packages are simply collections of
 one or more new class files which are invoked as a new style within a
 LAMMPS input script.  If designed correctly, these additions typically
 do not require changes to the main core of LAMMPS; they are simply
 add-on files.  If you think your new feature requires non-trivial
-changes in core LAMMPS files, you&#8217;ll need to <a class="reference external" href="http://lammps.sandia.gov/authors.html">communicate with the developers</a>, since we may or may
+changes in core LAMMPS files, you'll need to <A HREF = "http://lammps.sandia.gov/authors.html">communicate with the
+developers</A>, since we may or may
 not want to make those changes.  An example of a trivial change is
-making a parent-class method &#8220;virtual&#8221; when you derive a new child
-class from it.</p>
-<p>Here are the steps you need to follow to submit a single file or user
+making a parent-class method "virtual" when you derive a new child
+class from it.
+</P>
+<P>Here are the steps you need to follow to submit a single file or user
 package for our consideration.  Following these steps will save both
 you and us time.  See existing files in packages in the src dir for
-examples.</p>
-<ul class="simple">
-<li>All source files you provide must compile with the most current
-version of LAMMPS.</li>
-<li>If you want your file(s) to be added to main LAMMPS or one of its
+examples.
+</P>
+<UL><LI>All source files you provide must compile with the most current
+version of LAMMPS. 
+
+<LI>If you want your file(s) to be added to main LAMMPS or one of its
 standard packages, then it needs to be written in a style compatible
 with other LAMMPS source files.  This is so the developers can
 understand it and hopefully maintain it.  This basically means that
 the code accesses data structures, performs its operations, and is
 formatted similar to other LAMMPS source files, including the use of
-the error class for error and warning messages.</li>
-<li>If you want your contribution to be added as a user-contributed
-feature, and it&#8217;s a single file (actually a <a href="#id8"><span class="problematic" id="id9">*</span></a>.cpp and <a href="#id10"><span class="problematic" id="id11">*</span></a>.h file) it can
+the error class for error and warning messages. 
+
+<LI>If you want your contribution to be added as a user-contributed
+feature, and it's a single file (actually a *.cpp and *.h file) it can
 rapidly be added to the USER-MISC directory.  Send us the one-line
 entry to add to the USER-MISC/README file in that dir, along with the
 2 source files.  You can do this multiple times if you wish to
-contribute several individual features.</li>
-<li>If you want your contribution to be added as a user-contribution and
+contribute several individual features.  
+
+<LI>If you want your contribution to be added as a user-contribution and
 it is several related featues, it is probably best to make it a user
 package directory with a name like USER-FOO.  In addition to your new
 files, the directory should contain a README text file.  The README
@@ -1113,8 +719,9 @@ other LAMMPS style files also being installed (e.g. because your file
 is a derived class from the other LAMMPS class), then an Install.sh
 file is also needed to check for those dependencies.  See other README
 and Install.sh files in other USER directories as examples.  Send us a
-tarball of this USER-FOO directory.</li>
-<li>Your new source files need to have the LAMMPS copyright, GPL notice,
+tarball of this USER-FOO directory. 
+
+<LI>Your new source files need to have the LAMMPS copyright, GPL notice,
 and your name and email address at the top, like other
 user-contributed LAMMPS source files.  They need to create a class
 that is inside the LAMMPS namespace.  If the file is for one of the
@@ -1122,33 +729,37 @@ USER packages, including USER-MISC, then we are not as picky about the
 coding style (see above).  I.e. the files do not need to be in the
 same stylistic format and syntax as other LAMMPS files, though that
 would be nice for developers as well as users who try to read your
-code.</li>
-<li>You must also create a documentation file for each new command or
+code. 
+
+<LI>You must also create a documentation file for each new command or
 style you are adding to LAMMPS.  This will be one file for a
 single-file feature.  For a package, it might be several files.  These
 are simple text files which we auto-convert to HTML.  Thus they must
-be in the same format as other <em>.txt files in the lammps/doc directory
+be in the same format as other *.txt files in the lammps/doc directory
 for similar commands and styles; use one or more of them as a starting
 point.  As appropriate, the text files can include links to equations
-(see doc/Eqs/</em>.tex for examples, we auto-create the associated JPG
+(see doc/Eqs/*.tex for examples, we auto-create the associated JPG
 files), or figures (see doc/JPG for examples), or even additional PDF
 files with further details (see doc/PDF for examples).  The doc page
 should also include literature citations as appropriate; see the
 bottom of doc/fix_nh.txt for examples and the earlier part of the same
-file for how to format the cite itself.  The &#8220;Restrictions&#8221; section of
+file for how to format the cite itself.  The "Restrictions" section of
 the doc page should indicate that your command is only available if
 LAMMPS is built with the appropriate USER-MISC or USER-FOO package.
 See other user package doc files for examples of how to do this.  The
-txt2html tool we use to convert to HTML can be downloaded from <a class="reference external" href="http://www.sandia.gov/~sjplimp/download.html">this site</a>, so you can perform
-the HTML conversion yourself to proofread your doc page.</li>
-<li>For a new package (or even a single command) you can include one or
+txt2html tool we use to convert to HTML can be downloaded from <A HREF = "http://www.sandia.gov/~sjplimp/download.html">this
+site</A>, so you can perform
+the HTML conversion yourself to proofread your doc page. 
+
+<LI>For a new package (or even a single command) you can include one or
 more example scripts.  These should run in no more than 1 minute, even
 on a single processor, and not require large data files as input.  See
 directories under examples/USER for examples of input scripts other
-users provided for their packages.</li>
-<li>If there is a paper of yours describing your feature (either the
+users provided for their packages. 
+
+<LI>If there is a paper of yours describing your feature (either the
 algorithm/science behind the feature itself, or its initial usage, or
-its implementation in LAMMPS), you can add the citation to the <a href="#id12"><span class="problematic" id="id13">*</span></a>.cpp
+its implementation in LAMMPS), you can add the citation to the *.cpp
 source file.  See src/USER-EFF/atom_vec_electron.cpp for an example.
 A LaTeX citation is stored in a variable at the top of the file and a
 single line of code that references the variable is added to the
@@ -1159,86 +770,20 @@ should only use this for a paper you or your group authored.
 E.g. adding a cite in the code for a paper by Nose and Hoover if you
 write a fix that implements their integrator is not the intended
 usage.  That kind of citation should just be in the doc page you
-provide.</li>
-</ul>
-<p>Finally, as a general rule-of-thumb, the more clear and
+provide. 
+</UL>
+<P>Finally, as a general rule-of-thumb, the more clear and
 self-explanatory you make your doc and README files, and the easier
 you make it for people to get started, e.g. by providing example
 scripts, the more likely it is that users will try out your new
-feature.</p>
-<p id="foo"><strong>(Foo)</strong> Foo, Morefoo, and Maxfoo, J of Classic Potentials, 75, 345 (1997).</p>
-</div>
-</div>
+feature.
+</P>
+<HR>
 
+<HR>
 
-           </div>
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+<P><B>(Foo)</B> Foo, Morefoo, and Maxfoo, J of Classic Potentials, 75, 345 (1997).
+</P>
+</HTML>
diff --git a/doc/Section_packages.html b/doc/Section_packages.html
index 98a805ea2e..4b9bd92756 100644
--- a/doc/Section_packages.html
+++ b/doc/Section_packages.html
@@ -1,942 +1,269 @@
+<HTML>
+<CENTER><A HREF = "Section_commands.html">Previous Section</A> - <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> -
+<A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> - <A HREF = "Section_accelerate.html">Next
+Section</A> 
+</CENTER>
 
 
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-  <div class="section" id="packages">
-<h1>4. Packages<a class="headerlink" href="#packages" title="Permalink to this headline">¶</a></h1>
-<p>This section gives a quick overview of the add-on packages that extend
-LAMMPS functionality.</p>
-<div class="line-block">
-<div class="line">4.1 <a class="reference internal" href="#pkg-1"><span>Standard packages</span></a></div>
-<div class="line">4.2 <a class="reference internal" href="#pkg-2"><span>User packages</span></a></div>
-<div class="line"><br /></div>
-</div>
-<p>LAMMPS includes many optional packages, which are groups of files that
+
+
+<HR>
+
+<H3>4. Packages 
+</H3>
+<P>This section gives a quick overview of the add-on packages that extend
+LAMMPS functionality.
+</P>
+4.1 <A HREF = "#pkg_1">Standard packages</A><BR>
+4.2 <A HREF = "#pkg_2">User packages</A> <BR>
+
+<P>LAMMPS includes many optional packages, which are groups of files that
 enable a specific set of features.  For example, force fields for
 molecular systems or granular systems are in packages.  You can see
-the list of all packages by typing &#8220;make package&#8221; from within the src
-directory of the LAMMPS distribution.</p>
-<p>See <a class="reference internal" href="Section_start.html#start-3"><span>Section_start 3</span></a> of the manual for
+the list of all packages by typing "make package" from within the src
+directory of the LAMMPS distribution.
+</P>
+<P>See <A HREF = "Section_start.html#start_3">Section_start 3</A> of the manual for
 details on how to include/exclude specific packages as part of the
 LAMMPS build process, and for more details about the differences
-between standard packages and user packages in LAMMPS.</p>
-<p>Below, the packages currently availabe in LAMMPS are listed.  For
+between standard packages and user packages in LAMMPS.
+</P>
+<P>Below, the packages currently availabe in LAMMPS are listed.  For
 standard packages, just a one-line description is given.  For user
-packages, more details are provided.</p>
-<div class="section" id="standard-packages">
-<span id="pkg-1"></span><h2>4.1. Standard packages<a class="headerlink" href="#standard-packages" title="Permalink to this headline">¶</a></h2>
-<p>The current list of standard packages is as follows:</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="7%" />
-<col width="23%" />
-<col width="24%" />
-<col width="32%" />
-<col width="7%" />
-<col width="7%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>Package</td>
-<td>Description</td>
-<td>Author(s)</td>
-<td>Doc page</td>
-<td>Example</td>
-<td>Library</td>
-</tr>
-<tr class="row-even"><td>ASPHERE</td>
-<td>aspherical particles</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><a class="reference internal" href="Section_howto.html#howto-14"><span>Section_howto 6.14</span></a></td>
-<td>ellipse</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-odd"><td>BODY</td>
-<td>body-style particles</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><a class="reference internal" href="body.html"><em>body</em></a></td>
-<td>body</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-even"><td>CLASS2</td>
-<td>class 2 force fields</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><a class="reference internal" href="pair_class2.html"><em>pair_style lj/class2</em></a></td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-odd"><td>COLLOID</td>
-<td>colloidal particles</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><a class="reference internal" href="atom_style.html"><em>atom_style colloid</em></a></td>
-<td>colloid</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-even"><td>CORESHELL</td>
-<td>adiabatic core/shell model</td>
-<td>Hendrik Heenen (Technical U of Munich)</td>
-<td><a class="reference internal" href="Section_howto.html#howto-25"><span>Section_howto 6.25</span></a></td>
-<td>coreshell</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-odd"><td>DIPOLE</td>
-<td>point dipole particles</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><a class="reference internal" href="pair_dipole.html"><em>pair_style dipole/cut</em></a></td>
-<td>dipole</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-even"><td>FLD</td>
-<td>Fast Lubrication Dynamics</td>
-<td>Kumar &amp; Bybee &amp; Higdon (1)</td>
-<td><a class="reference internal" href="pair_lubricateU.html"><em>pair_style lubricateU</em></a></td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-odd"><td>GPU</td>
-<td>GPU-enabled styles</td>
-<td>Mike Brown (ORNL)</td>
-<td><a class="reference internal" href="accelerate_gpu.html"><em>Section accelerate</em></a></td>
-<td>gpu</td>
-<td>lib/gpu</td>
-</tr>
-<tr class="row-even"><td>GRANULAR</td>
-<td>granular systems</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><a class="reference internal" href="Section_howto.html#howto-6"><span>Section_howto 6.6</span></a></td>
-<td>pour</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-odd"><td>KIM</td>
-<td>openKIM potentials</td>
-<td>Smirichinski &amp; Elliot &amp; Tadmor (3)</td>
-<td><a class="reference internal" href="pair_kim.html"><em>pair_style kim</em></a></td>
-<td>kim</td>
-<td>KIM</td>
-</tr>
-<tr class="row-even"><td>KOKKOS</td>
-<td>Kokkos-enabled styles</td>
-<td>Trott &amp; Edwards (4)</td>
-<td><a class="reference internal" href="accelerate_kokkos.html"><em>Section_accelerate</em></a></td>
-<td>kokkos</td>
-<td>lib/kokkos</td>
-</tr>
-<tr class="row-odd"><td>KSPACE</td>
-<td>long-range Coulombic solvers</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a></td>
-<td>peptide</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-even"><td>MANYBODY</td>
-<td>many-body potentials</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><a class="reference internal" href="pair_tersoff.html"><em>pair_style tersoff</em></a></td>
-<td>shear</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-odd"><td>MEAM</td>
-<td>modified EAM potential</td>
-<td>Greg Wagner (Sandia)</td>
-<td><a class="reference internal" href="pair_meam.html"><em>pair_style meam</em></a></td>
-<td>meam</td>
-<td>lib/meam</td>
-</tr>
-<tr class="row-even"><td>MC</td>
-<td>Monte Carlo options</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><a class="reference internal" href="fix_gcmc.html"><em>fix gcmc</em></a></td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-odd"><td>MOLECULE</td>
-<td>molecular system force fields</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><a class="reference internal" href="Section_howto.html#howto-3"><span>Section_howto 6.3</span></a></td>
-<td>peptide</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-even"><td>OPT</td>
-<td>optimized pair styles</td>
-<td>Fischer &amp; Richie &amp; Natoli (2)</td>
-<td><a class="reference internal" href="accelerate_opt.html"><em>Section accelerate</em></a></td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-odd"><td>PERI</td>
-<td>Peridynamics models</td>
-<td>Mike Parks (Sandia)</td>
-<td><a class="reference internal" href="pair_peri.html"><em>pair_style peri</em></a></td>
-<td>peri</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-even"><td>POEMS</td>
-<td>coupled rigid body motion</td>
-<td>Rudra Mukherjee (JPL)</td>
-<td><a class="reference internal" href="fix_poems.html"><em>fix poems</em></a></td>
-<td>rigid</td>
-<td>lib/poems</td>
-</tr>
-<tr class="row-odd"><td>PYTHON</td>
-<td>embed Python code in an input script</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><a class="reference internal" href="python.html"><em>python</em></a></td>
-<td>python</td>
-<td>lib/python</td>
-</tr>
-<tr class="row-even"><td>REAX</td>
-<td>ReaxFF potential</td>
-<td>Aidan Thompson (Sandia)</td>
-<td><a class="reference internal" href="pair_reax.html"><em>pair_style reax</em></a></td>
-<td>reax</td>
-<td>lib/reax</td>
-</tr>
-<tr class="row-odd"><td>REPLICA</td>
-<td>multi-replica methods</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><a class="reference internal" href="Section_howto.html#howto-5"><span>Section_howto 6.5</span></a></td>
-<td>tad</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-even"><td>RIGID</td>
-<td>rigid bodies</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a></td>
-<td>rigid</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-odd"><td>SHOCK</td>
-<td>shock loading methods</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><a class="reference internal" href="fix_msst.html"><em>fix msst</em></a></td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-even"><td>SNAP</td>
-<td>quantum-fit potential</td>
-<td>Aidan Thompson (Sandia)</td>
-<td><a class="reference internal" href="pair_snap.html"><em>pair snap</em></a></td>
-<td>snap</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-odd"><td>SRD</td>
-<td>stochastic rotation dynamics</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><a class="reference internal" href="fix_srd.html"><em>fix srd</em></a></td>
-<td>srd</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-even"><td>VORONOI</td>
-<td>Voronoi tesselations</td>
-<td>Daniel Schwen (LANL)</td>
-<td><a class="reference internal" href="compute_voronoi_atom.html"><em>compute voronoi/atom</em></a></td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td>Voro++</td>
-</tr>
-<tr class="row-odd"><td>XTC</td>
-<td>dumps in XTC format</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><a class="reference internal" href="dump.html"><em>dump</em></a></td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-even"><td>&nbsp;</td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-</tr>
-</tbody>
-</table>
-<p>The &#8220;Authors&#8221; column lists a name(s) if a specific person is
-responible for creating and maintaining the package.</p>
-<p>(1) The FLD package was created by Amit Kumar and Michael Bybee from
-Jonathan Higdon&#8217;s group at UIUC.</p>
-<p>(2) The OPT package was created by James Fischer (High Performance
+packages, more details are provided.
+</P>
+<HR>
+
+<HR>
+
+<H4><A NAME = "pkg_1"></A>4.1 Standard packages 
+</H4>
+<P>The current list of standard packages is as follows:
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR ALIGN="center"><TD >Package</TD><TD > Description</TD><TD > Author(s)</TD><TD > Doc page</TD><TD > Example</TD><TD > Library</TD></TR>
+<TR ALIGN="center"><TD >ASPHERE</TD><TD > aspherical particles</TD><TD > -</TD><TD > <A HREF = "Section_howto.html#howto_14">Section_howto 6.14</A></TD><TD > ellipse</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >BODY</TD><TD > body-style particles</TD><TD > -</TD><TD > <A HREF = "body.html">body</A></TD><TD > body</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >CLASS2</TD><TD > class 2 force fields</TD><TD > -</TD><TD > <A HREF = "pair_class2.html">pair_style lj/class2</A></TD><TD > -</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >COLLOID</TD><TD > colloidal particles</TD><TD > -</TD><TD > <A HREF = "atom_style.html">atom_style colloid</A></TD><TD > colloid</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >CORESHELL</TD><TD > adiabatic core/shell model</TD><TD > Hendrik Heenen (Technical U of Munich)</TD><TD > <A HREF = "Section_howto.html#howto_25">Section_howto 6.25</A></TD><TD > coreshell</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >DIPOLE</TD><TD > point dipole particles</TD><TD > -</TD><TD > <A HREF = "pair_dipole.html">pair_style dipole/cut</A></TD><TD > dipole</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >FLD</TD><TD > Fast Lubrication Dynamics</TD><TD > Kumar & Bybee & Higdon (1)</TD><TD > <A HREF = "pair_lubricateU.html">pair_style lubricateU</A></TD><TD > -</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >GPU</TD><TD > GPU-enabled styles</TD><TD > Mike Brown (ORNL)</TD><TD > <A HREF = "accelerate_gpu.html">Section accelerate</A></TD><TD > gpu</TD><TD > lib/gpu</TD></TR>
+<TR ALIGN="center"><TD >GRANULAR</TD><TD > granular systems</TD><TD > -</TD><TD > <A HREF = "Section_howto.html#howto_6">Section_howto 6.6</A></TD><TD > pour</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >KIM</TD><TD > openKIM potentials</TD><TD > Smirichinski & Elliot & Tadmor (3)</TD><TD > <A HREF = "pair_kim.html">pair_style kim</A></TD><TD > kim</TD><TD > KIM</TD></TR>
+<TR ALIGN="center"><TD >KOKKOS</TD><TD > Kokkos-enabled styles</TD><TD > Trott & Edwards (4)</TD><TD > <A HREF = "accelerate_kokkos.html">Section_accelerate</A></TD><TD > kokkos</TD><TD > lib/kokkos</TD></TR>
+<TR ALIGN="center"><TD >KSPACE</TD><TD > long-range Coulombic solvers</TD><TD > -</TD><TD > <A HREF = "kspace_style.html">kspace_style</A></TD><TD > peptide</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >MANYBODY</TD><TD > many-body potentials</TD><TD > -</TD><TD > <A HREF = "pair_tersoff.html">pair_style tersoff</A></TD><TD > shear</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >MEAM</TD><TD > modified EAM potential</TD><TD > Greg Wagner (Sandia)</TD><TD > <A HREF = "pair_meam.html">pair_style meam</A></TD><TD > meam</TD><TD > lib/meam</TD></TR>
+<TR ALIGN="center"><TD >MC</TD><TD > Monte Carlo options</TD><TD > -</TD><TD > <A HREF = "fix_gcmc.html">fix gcmc</A></TD><TD > -</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >MOLECULE</TD><TD > molecular system force fields</TD><TD > -</TD><TD > <A HREF = "Section_howto.html#howto_3">Section_howto 6.3</A></TD><TD > peptide</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >OPT</TD><TD > optimized pair styles</TD><TD > Fischer & Richie & Natoli (2)</TD><TD > <A HREF = "accelerate_opt.html">Section accelerate</A></TD><TD > -</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >PERI</TD><TD > Peridynamics models</TD><TD > Mike Parks (Sandia)</TD><TD > <A HREF = "pair_peri.html">pair_style peri</A></TD><TD > peri</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >POEMS</TD><TD > coupled rigid body motion</TD><TD > Rudra Mukherjee (JPL)</TD><TD > <A HREF = "fix_poems.html">fix poems</A></TD><TD > rigid</TD><TD > lib/poems</TD></TR>
+<TR ALIGN="center"><TD >PYTHON</TD><TD > embed Python code in an input script</TD><TD > -</TD><TD > <A HREF = "python.html">python</A></TD><TD > python</TD><TD > lib/python</TD></TR>
+<TR ALIGN="center"><TD >REAX</TD><TD > ReaxFF potential</TD><TD > Aidan Thompson (Sandia)</TD><TD > <A HREF = "pair_reax.html">pair_style reax</A></TD><TD > reax</TD><TD >  lib/reax</TD></TR>
+<TR ALIGN="center"><TD >REPLICA</TD><TD > multi-replica methods</TD><TD > -</TD><TD > <A HREF = "Section_howto.html#howto_5">Section_howto 6.5</A></TD><TD > tad</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >RIGID</TD><TD > rigid bodies</TD><TD > -</TD><TD > <A HREF = "fix_rigid.html">fix rigid</A></TD><TD > rigid</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >SHOCK</TD><TD > shock loading methods</TD><TD > -</TD><TD > <A HREF = "fix_msst.html">fix msst</A></TD><TD > -</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >SNAP</TD><TD > quantum-fit potential</TD><TD > Aidan Thompson (Sandia)</TD><TD > <A HREF = "pair_snap.html">pair snap</A></TD><TD > snap</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >SRD</TD><TD > stochastic rotation dynamics</TD><TD > -</TD><TD > <A HREF = "fix_srd.html">fix srd</A></TD><TD > srd</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >VORONOI</TD><TD > Voronoi tesselations</TD><TD > Daniel Schwen (LANL)</TD><TD > <A HREF = "compute_voronoi_atom.html">compute voronoi/atom</A></TD><TD > -</TD><TD > Voro++</TD></TR>
+<TR ALIGN="center"><TD >XTC</TD><TD > dumps in XTC format</TD><TD > -</TD><TD > <A HREF = "dump.html">dump</A></TD><TD > -</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >
+</TD></TR></TABLE></DIV>
+
+<P>The "Authors" column lists a name(s) if a specific person is
+responible for creating and maintaining the package.
+</P>
+<P>(1) The FLD package was created by Amit Kumar and Michael Bybee from
+Jonathan Higdon's group at UIUC.
+</P>
+<P>(2) The OPT package was created by James Fischer (High Performance
 Technologies), David Richie, and Vincent Natoli (Stone Ridge
-Technolgy).</p>
-<p>(3) The KIM package was created by Valeriu Smirichinski, Ryan Elliott,
-and Ellad Tadmor (U Minn).</p>
-<p>(4) The KOKKOS package was created primarily by Christian Trott
+Technolgy).
+</P>
+<P>(3) The KIM package was created by Valeriu Smirichinski, Ryan Elliott,
+and Ellad Tadmor (U Minn).
+</P>
+<P>(4) The KOKKOS package was created primarily by Christian Trott
 (Sandia).  It uses the Kokkos library which was developed by Carter
-Edwards, Christian, and collaborators at Sandia.</p>
-<p>The &#8220;Doc page&#8221; column links to either a portion of the
-<a class="reference internal" href="Section_howto.html"><em>Section_howto</em></a> of the manual, or an input script
-command implemented as part of the package.</p>
-<p>The &#8220;Example&#8221; column is a sub-directory in the examples directory of
+Edwards, Christian, and collaborators at Sandia.
+</P>
+<P>The "Doc page" column links to either a portion of the
+<A HREF = "Section_howto.html">Section_howto</A> of the manual, or an input script
+command implemented as part of the package.
+</P>
+<P>The "Example" column is a sub-directory in the examples directory of
 the distribution which has an input script that uses the package.
-E.g. &#8220;peptide&#8221; refers to the examples/peptide directory.</p>
-<p>The &#8220;Library&#8221; column lists an external library which must be built
+E.g. "peptide" refers to the examples/peptide directory.
+</P>
+<P>The "Library" column lists an external library which must be built
 first and which LAMMPS links to when it is built.  If it is listed as
 lib/package, then the code for the library is under the lib directory
 of the LAMMPS distribution.  See the lib/package/README file for info
 on how to build the library.  If it is not listed as lib/package, then
 it is a third-party library not included in the LAMMPS distribution.
 See the src/package/README or src/package/Makefile.lammps file for
-info on where to download the library.  <a class="reference internal" href="Section_start.html#start-3-3"><span>Section start</span></a> of the manual also gives details
-on how to build LAMMPS with both kinds of auxiliary libraries.</p>
-</div>
-<div class="section" id="user-packages">
-<span id="pkg-2"></span><h2>4.2. User packages<a class="headerlink" href="#user-packages" title="Permalink to this headline">¶</a></h2>
-<p>The current list of user-contributed packages is as follows:</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="8%" />
-<col width="21%" />
-<col width="22%" />
-<col width="25%" />
-<col width="8%" />
-<col width="10%" />
-<col width="6%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>Package</td>
-<td>Description</td>
-<td>Author(s)</td>
-<td>Doc page</td>
-<td>Example</td>
-<td>Pic/movie</td>
-<td>Library</td>
-</tr>
-<tr class="row-even"><td>USER-ATC</td>
-<td>atom-to-continuum coupling</td>
-<td>Jones &amp; Templeton &amp; Zimmerman (1)</td>
-<td><a class="reference internal" href="fix_atc.html"><em>fix atc</em></a></td>
-<td>USER/atc</td>
-<td><a class="reference external" href="http://lammps.sandia.gov/pictures.html#atc">atc</a></td>
-<td>lib/atc</td>
-</tr>
-<tr class="row-odd"><td>USER-AWPMD</td>
-<td>wave-packet MD</td>
-<td>Ilya Valuev (JIHT)</td>
-<td><a class="reference internal" href="pair_awpmd.html"><em>pair_style awpmd/cut</em></a></td>
-<td>USER/awpmd</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td>lib/awpmd</td>
-</tr>
-<tr class="row-even"><td>USER-CG-CMM</td>
-<td>coarse-graining model</td>
-<td>Axel Kohlmeyer (Temple U)</td>
-<td><a class="reference internal" href="pair_sdk.html"><em>pair_style lj/sdk</em></a></td>
-<td>USER/cg-cmm</td>
-<td><a class="reference external" href="http://lammps.sandia.gov/pictures.html#cg">cg</a></td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-odd"><td>USER-COLVARS</td>
-<td>collective variables</td>
-<td>Fiorin &amp; Henin &amp; Kohlmeyer (2)</td>
-<td><a class="reference internal" href="fix_colvars.html"><em>fix colvars</em></a></td>
-<td>USER/colvars</td>
-<td><a class="reference external" href="colvars">colvars</a></td>
-<td>lib/colvars</td>
-</tr>
-<tr class="row-even"><td>USER-CUDA</td>
-<td>NVIDIA GPU styles</td>
-<td>Christian Trott (U Tech Ilmenau)</td>
-<td><a class="reference internal" href="accelerate_cuda.html"><em>Section accelerate</em></a></td>
-<td>USER/cuda</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td>lib/cuda</td>
-</tr>
-<tr class="row-odd"><td>USER-DIFFRACTION</td>
-<td>virutal x-ray and electron diffraction</td>
-<td>Shawn Coleman (ARL)</td>
-<td><a class="reference internal" href="compute_xrd.html"><em>compute xrd</em></a></td>
-<td>USER/diffraction</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-even"><td>USER-DRUDE</td>
-<td>Drude oscillators</td>
-<td>Dequidt &amp; Devemy &amp; Padua (3)</td>
-<td><a class="reference internal" href="tutorial_drude.html"><em>tutorial</em></a></td>
-<td>USER/drude</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-odd"><td>USER-EFF</td>
-<td>electron force field</td>
-<td>Andres Jaramillo-Botero (Caltech)</td>
-<td><a class="reference internal" href="pair_eff.html"><em>pair_style eff/cut</em></a></td>
-<td>USER/eff</td>
-<td><a class="reference external" href="http://lammps.sandia.gov/movies.html#eff">eff</a></td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-even"><td>USER-FEP</td>
-<td>free energy perturbation</td>
-<td>Agilio Padua (U Blaise Pascal Clermont-Ferrand)</td>
-<td><a class="reference internal" href="compute_fep.html"><em>compute fep</em></a></td>
-<td>USER/fep</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-odd"><td>USER-INTEL</td>
-<td>Vectorized CPU and Intel(R) coprocessor styles</td>
-<td><ol class="first last upperalpha simple" start="23">
-<li>Michael Brown (Intel)</li>
-</ol>
-</td>
-<td><a class="reference internal" href="accelerate_intel.html"><em>Section accelerate</em></a></td>
-<td>examples/intel</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-even"><td>USER-LB</td>
-<td>Lattice Boltzmann fluid</td>
-<td>Colin Denniston (U Western Ontario)</td>
-<td><a class="reference internal" href="fix_lb_fluid.html"><em>fix lb/fluid</em></a></td>
-<td>USER/lb</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-odd"><td>USER-MISC</td>
-<td>single-file contributions</td>
-<td>USER-MISC/README</td>
-<td>USER-MISC/README</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-even"><td>USER-MOLFILE</td>
-<td><a class="reference external" href="http://www.ks.uiuc.edu/Research/vmd">VMD</a> molfile plug-ins</td>
-<td>Axel Kohlmeyer (Temple U)</td>
-<td><a class="reference internal" href="dump_molfile.html"><em>dump molfile</em></a></td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td>VMD-MOLFILE</td>
-</tr>
-<tr class="row-odd"><td>USER-OMP</td>
-<td>OpenMP threaded styles</td>
-<td>Axel Kohlmeyer (Temple U)</td>
-<td><a class="reference internal" href="accelerate_omp.html"><em>Section accelerate</em></a></td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-even"><td>USER-PHONON</td>
-<td>phonon dynamical matrix</td>
-<td>Ling-Ti Kong (Shanghai Jiao Tong U)</td>
-<td><a class="reference internal" href="fix_phonon.html"><em>fix phonon</em></a></td>
-<td>USER/phonon</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-odd"><td>USER-QMMM</td>
-<td>QM/MM coupling</td>
-<td>Axel Kohlmeyer (Temple U)</td>
-<td><a class="reference internal" href="fix_qmmm.html"><em>fix qmmm</em></a></td>
-<td>USER/qmmm</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td>lib/qmmm</td>
-</tr>
-<tr class="row-even"><td>USER-QTB</td>
-<td>quantum nuclear effects</td>
-<td>Yuan Shen (Stanford)</td>
-<td><a class="reference internal" href="fix_qtb.html"><em>fix qtb</em></a> <a class="reference internal" href="fix_qbmsst.html"><em>fix_qbmsst</em></a></td>
-<td>qtb</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-odd"><td>USER-QUIP</td>
-<td>QUIP/libatoms interface</td>
-<td>Albert Bartok-Partay (U Cambridge)</td>
-<td><a class="reference internal" href="pair_quip.html"><em>pair_style quip</em></a></td>
-<td>USER/quip</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td>lib/quip</td>
-</tr>
-<tr class="row-even"><td>USER-REAXC</td>
-<td>C version of ReaxFF</td>
-<td>Metin Aktulga (LBNL)</td>
-<td><a class="reference internal" href="pair_reax_c.html"><em>pair_style reaxc</em></a></td>
-<td>reax</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-odd"><td>USER-SPH</td>
-<td>smoothed particle hydrodynamics</td>
-<td>Georg Ganzenmuller (EMI)</td>
-<td><a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">userguide.pdf</a></td>
-<td>USER/sph</td>
-<td><a class="reference external" href="http://lammps.sandia.gov/movies.html#sph">sph</a></td>
-<td><ul class="first last simple">
-<li></li>
-</ul>
-</td>
-</tr>
-<tr class="row-even"><td>&nbsp;</td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-<td>&nbsp;</td>
-</tr>
-</tbody>
-</table>
-<p>The &#8220;Authors&#8221; column lists a name(s) if a specific person is
-responible for creating and maintaining the package.</p>
-<p>If the Library is not listed as lib/package, then it is a third-party
+info on where to download the library.  <A HREF = "Section_start.html#start_3_3">Section
+start</A> of the manual also gives details
+on how to build LAMMPS with both kinds of auxiliary libraries.
+</P>
+<HR>
+
+<HR>
+
+<H4><A NAME = "pkg_2"></A>4.2 User packages 
+</H4>
+<P>The current list of user-contributed packages is as follows:
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR ALIGN="center"><TD >Package</TD><TD > Description</TD><TD > Author(s)</TD><TD > Doc page</TD><TD > Example</TD><TD > Pic/movie</TD><TD > Library</TD></TR>
+<TR ALIGN="center"><TD >USER-ATC</TD><TD > atom-to-continuum coupling</TD><TD > Jones & Templeton & Zimmerman (1)</TD><TD > <A HREF = "fix_atc.html">fix atc</A></TD><TD > USER/atc</TD><TD > <A HREF = "http://lammps.sandia.gov/pictures.html#atc">atc</A></TD><TD > lib/atc</TD></TR>
+<TR ALIGN="center"><TD >USER-AWPMD</TD><TD > wave-packet MD</TD><TD > Ilya Valuev (JIHT)</TD><TD > <A HREF = "pair_awpmd.html">pair_style awpmd/cut</A></TD><TD > USER/awpmd</TD><TD > -</TD><TD > lib/awpmd</TD></TR>
+<TR ALIGN="center"><TD >USER-CG-CMM</TD><TD > coarse-graining model</TD><TD > Axel Kohlmeyer (Temple U)</TD><TD > <A HREF = "pair_sdk.html">pair_style lj/sdk</A></TD><TD > USER/cg-cmm</TD><TD > <A HREF = "http://lammps.sandia.gov/pictures.html#cg">cg</A></TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >USER-COLVARS</TD><TD > collective variables</TD><TD > Fiorin & Henin & Kohlmeyer (2)</TD><TD > <A HREF = "fix_colvars.html">fix colvars</A></TD><TD > USER/colvars</TD><TD > <A HREF = "colvars">colvars</A></TD><TD > lib/colvars</TD></TR>
+<TR ALIGN="center"><TD >USER-CUDA</TD><TD > NVIDIA GPU styles</TD><TD > Christian Trott (U Tech Ilmenau)</TD><TD > <A HREF = "accelerate_cuda.html">Section accelerate</A></TD><TD > USER/cuda</TD><TD > -</TD><TD > lib/cuda</TD></TR>
+<TR ALIGN="center"><TD >USER-DIFFRACTION</TD><TD > virutal x-ray and electron diffraction</TD><TD > Shawn Coleman (ARL)</TD><TD ><A HREF = "compute_xrd.html">compute xrd</A></TD><TD > USER/diffraction</TD><TD > -</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >USER-DRUDE</TD><TD > Drude oscillators</TD><TD > Dequidt & Devemy & Padua (3)</TD><TD > <A HREF = "tutorial_drude.html">tutorial</A></TD><TD > USER/drude</TD><TD > -</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >USER-EFF</TD><TD > electron force field</TD><TD > Andres Jaramillo-Botero (Caltech)</TD><TD > <A HREF = "pair_eff.html">pair_style eff/cut</A></TD><TD > USER/eff</TD><TD > <A HREF = "http://lammps.sandia.gov/movies.html#eff">eff</A></TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >USER-FEP</TD><TD > free energy perturbation</TD><TD > Agilio Padua (U Blaise Pascal Clermont-Ferrand)</TD><TD > <A HREF = "compute_fep.html">compute fep</A></TD><TD > USER/fep</TD><TD > -</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >USER-INTEL</TD><TD > Vectorized CPU and Intel(R) coprocessor styles</TD><TD > W. Michael Brown (Intel)</TD><TD > <A HREF = "accelerate_intel.html">Section accelerate</A></TD><TD > examples/intel</TD><TD > -</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >USER-LB</TD><TD > Lattice Boltzmann fluid</TD><TD > Colin Denniston (U Western Ontario)</TD><TD > <A HREF = "fix_lb_fluid.html">fix lb/fluid</A></TD><TD > USER/lb</TD><TD > -</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >USER-MISC</TD><TD > single-file contributions</TD><TD > USER-MISC/README</TD><TD > USER-MISC/README</TD><TD > -</TD><TD > -</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >USER-MOLFILE</TD><TD > <A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD</A> molfile plug-ins</TD><TD > Axel Kohlmeyer (Temple U)</TD><TD > <A HREF = "dump_molfile.html">dump molfile</A></TD><TD > -</TD><TD > -</TD><TD > VMD-MOLFILE</TD></TR>
+<TR ALIGN="center"><TD >USER-OMP</TD><TD > OpenMP threaded styles</TD><TD > Axel Kohlmeyer (Temple U)</TD><TD > <A HREF = "accelerate_omp.html">Section accelerate</A></TD><TD > -</TD><TD > -</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >USER-PHONON</TD><TD > phonon dynamical matrix</TD><TD > Ling-Ti Kong (Shanghai Jiao Tong U)</TD><TD > <A HREF = "fix_phonon.html">fix phonon</A></TD><TD > USER/phonon</TD><TD > -</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >USER-QMMM</TD><TD > QM/MM coupling</TD><TD > Axel Kohlmeyer (Temple U)</TD><TD > <A HREF = "fix_qmmm.html">fix qmmm</A></TD><TD > USER/qmmm</TD><TD > -</TD><TD > lib/qmmm</TD></TR>
+<TR ALIGN="center"><TD >USER-QTB</TD><TD > quantum nuclear effects</TD><TD > Yuan Shen (Stanford)</TD><TD > <A HREF = "fix_qtb.html">fix qtb</A> <A HREF = "fix_qbmsst.html">fix_qbmsst</A></TD><TD > qtb</TD><TD > -</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >USER-QUIP</TD><TD > QUIP/libatoms interface</TD><TD > Albert Bartok-Partay (U Cambridge)</TD><TD > <A HREF = "pair_quip.html">pair_style quip</A></TD><TD > USER/quip</TD><TD > -</TD><TD > lib/quip</TD></TR>
+<TR ALIGN="center"><TD >USER-REAXC</TD><TD > C version of ReaxFF</TD><TD > Metin Aktulga (LBNL)</TD><TD > <A HREF = "pair_reax_c.html">pair_style reaxc</A></TD><TD > reax</TD><TD > -</TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >USER-SPH</TD><TD > smoothed particle hydrodynamics</TD><TD > Georg Ganzenmuller (EMI)</TD><TD > <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">userguide.pdf</A></TD><TD > USER/sph</TD><TD > <A HREF = "http://lammps.sandia.gov/movies.html#sph">sph</A></TD><TD > -</TD></TR>
+<TR ALIGN="center"><TD >
+</TD></TR></TABLE></DIV>
+
+
+
+
+
+
+
+
+
+
+
+<P>The "Authors" column lists a name(s) if a specific person is
+responible for creating and maintaining the package.
+</P>
+<P>If the Library is not listed as lib/package, then it is a third-party
 library not included in the LAMMPS distribution.  See the
 src/package/Makefile.lammps file for info on where to download the
-library from.</p>
-<p>(2) The ATC package was created by Reese Jones, Jeremy Templeton, and
-Jon Zimmerman (Sandia).</p>
-<p>(2) The COLVARS package was created by Axel Kohlmeyer (Temple U) using
+library from.
+</P>
+<P>(2) The ATC package was created by Reese Jones, Jeremy Templeton, and
+Jon Zimmerman (Sandia).
+</P>
+<P>(2) The COLVARS package was created by Axel Kohlmeyer (Temple U) using
 the colvars module library written by Giacomo Fiorin (Temple U) and
-Jerome Henin (LISM, Marseille, France).</p>
-<p>(3) The DRUDE package was created by Alain Dequidt (U Blaise Pascal
+Jerome Henin (LISM, Marseille, France).
+</P>
+<P>(3) The DRUDE package was created by Alain Dequidt (U Blaise Pascal
 Clermont-Ferrand) and co-authors Julien Devemy (CNRS) and Agilio Padua
-(U Blaise Pascal).</p>
-<p>The &#8220;Doc page&#8221; column links to either a portion of the
-<a class="reference internal" href="Section_howto.html"><em>Section_howto</em></a> of the manual, or an input script
+(U Blaise Pascal).
+</P>
+<P>The "Doc page" column links to either a portion of the
+<A HREF = "Section_howto.html">Section_howto</A> of the manual, or an input script
 command implemented as part of the package, or to additional
-documentation provided witht he package.</p>
-<p>The &#8220;Example&#8221; column is a sub-directory in the examples directory of
+documentation provided witht he package.
+</P>
+<P>The "Example" column is a sub-directory in the examples directory of
 the distribution which has an input script that uses the package.
-E.g. &#8220;peptide&#8221; refers to the examples/peptide directory.  USER/cuda
-refers to the examples/USER/cuda directory.</p>
-<p>The &#8220;Library&#8221; column lists an external library which must be built
+E.g. "peptide" refers to the examples/peptide directory.  USER/cuda
+refers to the examples/USER/cuda directory.
+</P>
+<P>The "Library" column lists an external library which must be built
 first and which LAMMPS links to when it is built.  If it is listed as
 lib/package, then the code for the library is under the lib directory
 of the LAMMPS distribution.  See the lib/package/README file for info
 on how to build the library.  If it is not listed as lib/package, then
 it is a third-party library not included in the LAMMPS distribution.
 See the src/package/Makefile.lammps file for info on where to download
-the library.  <a class="reference internal" href="Section_start.html#start-3-3"><span>Section start</span></a> of the
+the library.  <A HREF = "Section_start.html#start_3_3">Section start</A> of the
 manual also gives details on how to build LAMMPS with both kinds of
-auxiliary libraries.</p>
-<p>More details on each package, from the USER-<a href="#id1"><span class="problematic" id="id2">*</span></a>/README file is given
-below.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="user-atc-package">
-<h2>4.3. USER-ATC package<a class="headerlink" href="#user-atc-package" title="Permalink to this headline">¶</a></h2>
-<p>This package implements a &#8220;fix atc&#8221; command which can be used in a
+auxiliary libraries.
+</P>
+<P>More details on each package, from the USER-*/README file is given
+below.
+</P>
+<HR>
+
+<H4>USER-ATC package 
+</H4>
+<P>This package implements a "fix atc" command which can be used in a
 LAMMPS input script.  This fix can be employed to either do concurrent
 coupling of MD with FE-based physics surrogates or on-the-fly
-post-processing of atomic information to continuum fields.</p>
-<p>See the doc page for the fix atc command to get started.  At the
+post-processing of atomic information to continuum fields.
+</P>
+<P>See the doc page for the fix atc command to get started.  At the
 bottom of the doc page are many links to additional documentation
-contained in the doc/USER/atc directory.</p>
-<p>There are example scripts for using this package in examples/USER/atc.</p>
-<p>This package uses an external library in lib/atc which must be
+contained in the doc/USER/atc directory.
+</P>
+<P>There are example scripts for using this package in examples/USER/atc.
+</P>
+<P>This package uses an external library in lib/atc which must be
 compiled before making LAMMPS.  See the lib/atc/README file and the
 LAMMPS manual for information on building LAMMPS with external
-libraries.</p>
-<p>The primary people who created this package are Reese Jones (rjones at
+libraries.
+</P>
+<P>The primary people who created this package are Reese Jones (rjones at
 sandia.gov), Jeremy Templeton (jatempl at sandia.gov) and Jon
 Zimmerman (jzimmer at sandia.gov) at Sandia.  Contact them directly if
-you have questions.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="user-awpmd-package">
-<h2>4.4. USER-AWPMD package<a class="headerlink" href="#user-awpmd-package" title="Permalink to this headline">¶</a></h2>
-<p>This package contains a LAMMPS implementation of the Antisymmetrized
-Wave Packet Molecular Dynamics (AWPMD) method.</p>
-<p>See the doc page for the pair_style awpmd/cut command to get started.</p>
-<p>There are example scripts for using this package in examples/USER/awpmd.</p>
-<p>This package uses an external library in lib/awpmd which must be
+you have questions.
+</P>
+<HR>
+
+<H4>USER-AWPMD package 
+</H4>
+<P>This package contains a LAMMPS implementation of the Antisymmetrized
+Wave Packet Molecular Dynamics (AWPMD) method.
+</P>
+<P>See the doc page for the pair_style awpmd/cut command to get started.
+</P>
+<P>There are example scripts for using this package in examples/USER/awpmd.
+</P>
+<P>This package uses an external library in lib/awpmd which must be
 compiled before making LAMMPS.  See the lib/awpmd/README file and the
 LAMMPS manual for information on building LAMMPS with external
-libraries.</p>
-<p>The person who created this package is Ilya Valuev at the JIHT in
+libraries.
+</P>
+<P>The person who created this package is Ilya Valuev at the JIHT in
 Russia (valuev at physik.hu-berlin.de).  Contact him directly if you
-have questions.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="user-cg-cmm-package">
-<h2>4.5. USER-CG-CMM package<a class="headerlink" href="#user-cg-cmm-package" title="Permalink to this headline">¶</a></h2>
-<p>This package implements 3 commands which can be used in a LAMMPS input
-script:</p>
-<ul class="simple">
-<li>pair_style lj/sdk</li>
-<li>pair_style lj/sdk/coul/long</li>
-<li>angle_style sdk</li>
-</ul>
-<p>These styles allow coarse grained MD simulations with the
+have questions.
+</P>
+<HR>
+
+<H4>USER-CG-CMM package 
+</H4>
+<P>This package implements 3 commands which can be used in a LAMMPS input
+script:
+</P>
+<UL><LI>pair_style lj/sdk
+<LI>pair_style lj/sdk/coul/long
+<LI>angle_style sdk 
+</UL>
+<P>These styles allow coarse grained MD simulations with the
 parametrization of Shinoda, DeVane, Klein, Mol Sim, 33, 27 (2007)
 (SDK), with extensions to simulate ionic liquids, electrolytes, lipids
-and charged amino acids.</p>
-<p>See the doc pages for these commands for details.</p>
-<p>There are example scripts for using this package in
-examples/USER/cg-cmm.</p>
-<p>This is the second generation implementation reducing the the clutter
+and charged amino acids.
+</P>
+<P>See the doc pages for these commands for details.
+</P>
+<P>There are example scripts for using this package in
+examples/USER/cg-cmm.
+</P>
+<P>This is the second generation implementation reducing the the clutter
 of the previous version. For many systems with electrostatics, it will
 be faster to use pair_style hybrid/overlay with lj/sdk and coul/long
 instead of the combined lj/sdk/coul/long style.  since the number of
@@ -946,106 +273,126 @@ of the kspace_style pppm/cg is recommended over regular pppm. For all
 new styles, input file backward compatibility is provided.  The old
 implementation is still available through appending the /old
 suffix. These will be discontinued and removed after the new
-implementation has been fully validated.</p>
-<p>The current version of this package should be considered beta
-quality. The CG potentials work correctly for &#8220;normal&#8221; situations, but
+implementation has been fully validated.
+</P>
+<P>The current version of this package should be considered beta
+quality. The CG potentials work correctly for "normal" situations, but
 have not been testing with all kinds of potential parameters and
-simulation systems.</p>
-<p>The person who created this package is Axel Kohlmeyer at Temple U
-(akohlmey at gmail.com).  Contact him directly if you have questions.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="user-colvars-package">
-<h2>4.6. USER-COLVARS package<a class="headerlink" href="#user-colvars-package" title="Permalink to this headline">¶</a></h2>
-<p>This package implements the &#8220;fix colvars&#8221; command which can be
-used in a LAMMPS input script.</p>
-<p>This fix allows to use &#8220;collective variables&#8221; to implement
+simulation systems.
+</P>
+<P>The person who created this package is Axel Kohlmeyer at Temple U
+(akohlmey at gmail.com).  Contact him directly if you have questions.
+</P>
+<HR>
+
+<H4>USER-COLVARS package 
+</H4>
+<P>This package implements the "fix colvars" command which can be
+used in a LAMMPS input script.
+</P>
+<P>This fix allows to use "collective variables" to implement
 Adaptive Biasing Force, Metadynamics, Steered MD, Umbrella
-Sampling and Restraints. This code consists of two parts:</p>
-<ul class="simple">
-<li>A portable collective variable module library written and maintained</li>
-<li>by Giacomo Fiorin (ICMS, Temple University, Philadelphia, PA, USA) and</li>
-<li>Jerome Henin (LISM, CNRS, Marseille, France). This code is located in</li>
-<li>the directory lib/colvars and needs to be compiled first.  The colvars</li>
-<li>fix and an interface layer, exchanges information between LAMMPS and</li>
-<li>the collective variable module.</li>
-</ul>
-<p>See the doc page of <a class="reference internal" href="fix_colvars.html"><em>fix colvars</em></a> for more details.</p>
-<p>There are example scripts for using this package in
-examples/USER/colvars</p>
-<p>This is a very new interface that does not yet support all
+Sampling and Restraints. This code consists of two parts:
+</P>
+<UL><LI>A portable collective variable module library written and maintained
+<LI>by Giacomo Fiorin (ICMS, Temple University, Philadelphia, PA, USA) and
+<LI>Jerome Henin (LISM, CNRS, Marseille, France). This code is located in
+<LI>the directory lib/colvars and needs to be compiled first.  The colvars
+<LI>fix and an interface layer, exchanges information between LAMMPS and
+<LI>the collective variable module. 
+</UL>
+<P>See the doc page of <A HREF = "fix_colvars.html">fix colvars</A> for more details.
+</P>
+<P>There are example scripts for using this package in
+examples/USER/colvars
+</P>
+<P>This is a very new interface that does not yet support all
 features in the module and will see future optimizations
 and improvements. The colvars module library is also available
 in NAMD has been thoroughly used and tested there. Bugs and
 problems are likely due to the interface layers code.
 Thus the current version of this package should be considered
-beta quality.</p>
-<p>The person who created this package is Axel Kohlmeyer at Temple U
-(akohlmey at gmail.com).  Contact him directly if you have questions.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="user-cuda-package">
-<h2>4.7. USER-CUDA package<a class="headerlink" href="#user-cuda-package" title="Permalink to this headline">¶</a></h2>
-<p>This package provides acceleration of various LAMMPS pair styles, fix
+beta quality.
+</P>
+<P>The person who created this package is Axel Kohlmeyer at Temple U
+(akohlmey at gmail.com).  Contact him directly if you have questions.
+</P>
+<HR>
+
+<H4>USER-CUDA package 
+</H4>
+<P>This package provides acceleration of various LAMMPS pair styles, fix
 styles, compute styles, and long-range Coulombics via PPPM for NVIDIA
-GPUs.</p>
-<p>See this section of the manual to get started:</p>
-<p><span class="xref std std-ref">Section_accelerate</span></p>
-<p>There are example scripts for using this package in
-examples/USER/cuda.</p>
-<p>This package uses an external library in lib/cuda which must be
+GPUs.
+</P>
+<P>See this section of the manual to get started:
+</P>
+<P><A HREF = "Section_accelerate.html#acc_7">Section_accelerate</A>
+</P>
+<P>There are example scripts for using this package in
+examples/USER/cuda.
+</P>
+<P>This package uses an external library in lib/cuda which must be
 compiled before making LAMMPS.  See the lib/cuda/README file and the
 LAMMPS manual for information on building LAMMPS with external
-libraries.</p>
-<p>The person who created this package is Christian Trott at the
+libraries.
+</P>
+<P>The person who created this package is Christian Trott at the
 University of Technology Ilmenau, Germany (christian.trott at
-tu-ilmenau.de).  Contact him directly if you have questions.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="user-diffraction-package">
-<h2>4.8. USER-DIFFRACTION package<a class="headerlink" href="#user-diffraction-package" title="Permalink to this headline">¶</a></h2>
-<p>This package contains the commands neeed to calculate x-ray and
-electron diffraction intensities based on kinematic diffraction
-theory.</p>
-<p>See these doc pages and their related commands to get started:</p>
-<ul class="simple">
-<li><a class="reference internal" href="compute_xrd.html"><em>compute xrd</em></a></li>
-<li><a class="reference internal" href="compute_saed.html"><em>compute saed</em></a></li>
-<li><a class="reference internal" href="fix_saed_vtk.html"><em>fix saed/vtk</em></a></li>
-</ul>
-<p>The person who created this package is Shawn P. Coleman
-(shawn.p.coleman8.ctr at mail.mil) while at the University of
-Arkansas.  Contact him directly if you have questions.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="user-drude-package">
-<h2>4.9. USER-DRUDE package<a class="headerlink" href="#user-drude-package" title="Permalink to this headline">¶</a></h2>
-<p>This package implements methods for simulating polarizable systems
-in LAMMPS using thermalized Drude oscillators.</p>
-<p>See these doc pages and their related commands to get started:</p>
-<ul class="simple">
-<li><a class="reference internal" href="tutorial_drude.html"><em>Drude tutorial</em></a></li>
-<li><a class="reference internal" href="fix_drude.html"><em>fix drude</em></a></li>
-<li><a class="reference internal" href="compute_temp_drude.html"><em>compute temp/drude</em></a></li>
-<li><a class="reference internal" href="fix_langevin_drude.html"><em>fix langevin/drude</em></a></li>
-<li><a class="reference internal" href="fix_drude_transform.html"><em>fix drude/transform/...</em></a></li>
-<li><a class="reference internal" href="pair_thole.html"><em>pair thole</em></a></li>
-</ul>
-<p>There are auxiliary tools for using this package in tools/drude.</p>
-<p>The person who created this package is Alain Dequidt at Universite
+tu-ilmenau.de).  Contact him directly if you have questions.
+</P>
+<HR>
+
+<H4>USER-DIFFRACTION package 
+</H4>
+<P>This package contains the commands neeed to calculate x-ray and
+electron diffraction intensities based on kinematic diffraction 
+theory.
+</P>
+<P>See these doc pages and their related commands to get started:
+</P>
+<UL><LI><A HREF = "compute_xrd.html">compute xrd</A>
+<LI><A HREF = "compute_saed.html">compute saed</A>
+<LI><A HREF = "fix_saed_vtk.html">fix saed/vtk</A> 
+</UL>
+<P>The person who created this package is Shawn P. Coleman 
+(shawn.p.coleman8.ctr at mail.mil) while at the University of 
+Arkansas.  Contact him directly if you have questions.
+</P>
+<HR>
+
+<H4>USER-DRUDE package 
+</H4>
+<P>This package implements methods for simulating polarizable systems
+in LAMMPS using thermalized Drude oscillators.
+</P>
+<P>See these doc pages and their related commands to get started:
+</P>
+<UL><LI><A HREF = "tutorial_drude.html">Drude tutorial</A>
+<LI><A HREF = "fix_drude.html">fix drude</A>
+<LI><A HREF = "compute_temp_drude.html">compute temp/drude</A>
+<LI><A HREF = "fix_langevin_drude.html">fix langevin/drude</A>
+<LI><A HREF = "fix_drude_transform.html">fix drude/transform/...</A>
+<LI><A HREF = "pair_thole.html">pair thole</A> 
+</UL>
+<P>There are auxiliary tools for using this package in tools/drude.
+</P>
+<P>The person who created this package is Alain Dequidt at Universite
 Blaise Pascal Clermont-Ferrand (alain.dequidt at univ-bpclermont.fr)
 Contact him directly if you have questions. Co-authors: Julien Devemy,
-Agilio Padua.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="user-eff-package">
-<h2>4.10. USER-EFF package<a class="headerlink" href="#user-eff-package" title="Permalink to this headline">¶</a></h2>
-<p>This package contains a LAMMPS implementation of the electron Force
+Agilio Padua.
+</P>
+<HR>
+
+<H4>USER-EFF package 
+</H4>
+<P>This package contains a LAMMPS implementation of the electron Force
 Field (eFF) currently under development at Caltech, as described in
 A. Jaramillo-Botero, J. Su, Q. An, and W.A. Goddard III, JCC,
 2010. The eFF potential was first introduced by Su and Goddard, in
-2007.</p>
-<p>eFF can be viewed as an approximation to QM wave packet dynamics and
+2007.
+</P>
+<P>eFF can be viewed as an approximation to QM wave packet dynamics and
 Fermionic molecular dynamics, combining the ability of electronic
 structure methods to describe atomic structure, bonding, and chemistry
 in materials, and of plasma methods to describe nonequilibrium
@@ -1059,276 +406,260 @@ electrostatic terms between nuclei and electrons, to the sum of a set
 of effective pairwise potentials.  This makes eFF uniquely suited to
 simulate materials over a wide range of temperatures and pressures
 where electronically excited and ionized states of matter can occur
-and coexist.</p>
-<p>The necessary customizations to the LAMMPS core are in place to
+and coexist.
+</P>
+<P>The necessary customizations to the LAMMPS core are in place to
 enable the correct handling of explicit electron properties during
-minimization and dynamics.</p>
-<p>See the doc page for the pair_style eff/cut command to get started.</p>
-<p>There are example scripts for using this package in
-examples/USER/eff.</p>
-<p>There are auxiliary tools for using this package in tools/eff.</p>
-<p>The person who created this package is Andres Jaramillo-Botero at
+minimization and dynamics.
+</P>
+<P>See the doc page for the pair_style eff/cut command to get started.
+</P>
+<P>There are example scripts for using this package in
+examples/USER/eff.
+</P>
+<P>There are auxiliary tools for using this package in tools/eff.
+</P>
+<P>The person who created this package is Andres Jaramillo-Botero at
 CalTech (ajaramil at wag.caltech.edu).  Contact him directly if you
-have questions.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="user-fep-package">
-<h2>4.11. USER-FEP package<a class="headerlink" href="#user-fep-package" title="Permalink to this headline">¶</a></h2>
-<p>This package provides methods for performing free energy perturbation
-simulations with soft-core pair potentials in LAMMPS.</p>
-<p>See these doc pages and their related commands to get started:</p>
-<ul class="simple">
-<li><a class="reference internal" href="fix_adapt_fep.html"><em>fix adapt/fep</em></a></li>
-<li><a class="reference internal" href="compute_fep.html"><em>compute fep</em></a></li>
-<li><a class="reference internal" href="pair_lj_soft.html"><em>soft pair styles</em></a></li>
-</ul>
-<p>The person who created this package is Agilio Padua at Universite
+have questions.
+</P>
+<HR>
+
+<H4>USER-FEP package 
+</H4>
+<P>This package provides methods for performing free energy perturbation
+simulations with soft-core pair potentials in LAMMPS.
+</P>
+<P>See these doc pages and their related commands to get started:
+</P>
+<UL><LI><A HREF = "fix_adapt_fep.html">fix adapt/fep</A>
+<LI><A HREF = "compute_fep.html">compute fep</A>
+<LI><A HREF = "pair_lj_soft.html">soft pair styles</A> 
+</UL>
+<P>The person who created this package is Agilio Padua at Universite
 Blaise Pascal Clermont-Ferrand (agilio.padua at univ-bpclermont.fr)
-Contact him directly if you have questions.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="user-intel-package">
-<h2>4.12. USER-INTEL package<a class="headerlink" href="#user-intel-package" title="Permalink to this headline">¶</a></h2>
-<p>This package provides options for performing neighbor list and
+Contact him directly if you have questions.
+</P>
+<HR>
+
+<H4>USER-INTEL package 
+</H4>
+<P>This package provides options for performing neighbor list and
 non-bonded force calculations in single, mixed, or double precision
 and also a capability for accelerating calculations with an
-Intel(R) Xeon Phi(TM) coprocessor.</p>
-<p>See this section of the manual to get started:</p>
-<p><span class="xref std std-ref">Section_accelerate</span></p>
-<p>The person who created this package is W. Michael Brown at Intel
-(michael.w.brown at intel.com).  Contact him directly if you have questions.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="user-lb-package">
-<h2>4.13. USER-LB package<a class="headerlink" href="#user-lb-package" title="Permalink to this headline">¶</a></h2>
-<p>This package contains a LAMMPS implementation of a background
+Intel(R) Xeon Phi(TM) coprocessor.
+</P>
+<P>See this section of the manual to get started:
+</P>
+<P><A HREF = "Section_accelerate.html#acc_9">Section_accelerate</A>
+</P>
+<P>The person who created this package is W. Michael Brown at Intel
+(michael.w.brown at intel.com).  Contact him directly if you have questions.
+</P>
+<HR>
+
+<H4>USER-LB package 
+</H4>
+<P>This package contains a LAMMPS implementation of a background
 Lattice-Boltzmann fluid, which can be used to model MD particles
-influenced by hydrodynamic forces.</p>
-<p>See this doc page and its related commands to get started:</p>
-<p><a class="reference internal" href="fix_lb_fluid.html"><em>fix lb/fluid</em></a></p>
-<p>The people who created this package are Frances Mackay (fmackay at
+influenced by hydrodynamic forces.
+</P>
+<P>See this doc page and its related commands to get started:
+</P>
+<P><A HREF = "fix_lb_fluid.html">fix lb/fluid</A>
+</P>
+<P>The people who created this package are Frances Mackay (fmackay at
 uwo.ca) and Colin (cdennist at uwo.ca) Denniston, University of
-Western Ontario.  Contact them directly if you have questions.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="user-misc-package">
-<h2>4.14. USER-MISC package<a class="headerlink" href="#user-misc-package" title="Permalink to this headline">¶</a></h2>
-<p>The files in this package are a potpourri of (mostly) unrelated
+Western Ontario.  Contact them directly if you have questions.
+</P>
+<HR>
+
+<H4>USER-MISC package 
+</H4>
+<P>The files in this package are a potpourri of (mostly) unrelated
 features contributed to LAMMPS by users.  Each feature is a single
-pair of files (<a href="#id3"><span class="problematic" id="id4">*</span></a>.cpp and <a href="#id5"><span class="problematic" id="id6">*</span></a>.h).</p>
-<p>More information about each feature can be found by reading its doc
+pair of files (*.cpp and *.h).
+</P>
+<P>More information about each feature can be found by reading its doc
 page in the LAMMPS doc directory.  The doc page which lists all LAMMPS
-input script commands is as follows:</p>
-<p><a class="reference internal" href="Section_commands.html#cmd-5"><span>Section_commands</span></a></p>
-<p>User-contributed features are listed at the bottom of the fix,
-compute, pair, etc sections.</p>
-<p>The list of features and author of each is given in the
-src/USER-MISC/README file.</p>
-<p>You should contact the author directly if you have specific questions
-about the feature or its coding.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="user-molfile-package">
-<h2>4.15. USER-MOLFILE package<a class="headerlink" href="#user-molfile-package" title="Permalink to this headline">¶</a></h2>
-<p>This package contains a dump molfile command which uses molfile
+input script commands is as follows:
+</P>
+<P><A HREF = "Section_commands.html#cmd_5">Section_commands</A>
+</P>
+<P>User-contributed features are listed at the bottom of the fix,
+compute, pair, etc sections.
+</P>
+<P>The list of features and author of each is given in the
+src/USER-MISC/README file.
+</P>
+<P>You should contact the author directly if you have specific questions
+about the feature or its coding.
+</P>
+<HR>
+
+<H4>USER-MOLFILE package 
+</H4>
+<P>This package contains a dump molfile command which uses molfile
 plugins that are bundled with the
-<a class="reference external" href="http://www.ks.uiuc.edu/Research/vmd">VMD</a> molecular visualization and
+<A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD</A> molecular visualization and
 analysis program, to enable LAMMPS to dump its information in formats
-compatible with various molecular simulation tools.</p>
-<p>The package only provides the interface code, not the plugins.  These
+compatible with various molecular simulation tools.
+</P>
+<P>The package only provides the interface code, not the plugins.  These
 can be obtained from a VMD installation which has to match the
 platform that you are using to compile LAMMPS for. By adding plugins
 to VMD, support for new file formats can be added to LAMMPS (or VMD or
 other programs that use them) without having to recompile the
-application itself.</p>
-<p>See this doc page to get started:</p>
-<p><span class="xref std std-ref">dump molfile</span></p>
-<p>The person who created this package is Axel Kohlmeyer at Temple U
-(akohlmey at gmail.com).  Contact him directly if you have questions.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="user-omp-package">
-<h2>4.16. USER-OMP package<a class="headerlink" href="#user-omp-package" title="Permalink to this headline">¶</a></h2>
-<p>This package provides OpenMP multi-threading support and
+application itself.
+</P>
+<P>See this doc page to get started:
+</P>
+<P><A HREF = "dump_molfile.html#acc_5">dump molfile</A>
+</P>
+<P>The person who created this package is Axel Kohlmeyer at Temple U
+(akohlmey at gmail.com).  Contact him directly if you have questions.
+</P>
+<HR>
+
+<H4>USER-OMP package 
+</H4>
+<P>This package provides OpenMP multi-threading support and
 other optimizations of various LAMMPS pair styles, dihedral
-styles, and fix styles.</p>
-<p>See this section of the manual to get started:</p>
-<p><span class="xref std std-ref">Section_accelerate</span></p>
-<p>The person who created this package is Axel Kohlmeyer at Temple U
-(akohlmey at gmail.com).  Contact him directly if you have questions.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="user-phonon-package">
-<h2>4.17. USER-PHONON package<a class="headerlink" href="#user-phonon-package" title="Permalink to this headline">¶</a></h2>
-<p>This package contains a fix phonon command that calculates dynamical
+styles, and fix styles.
+</P>
+<P>See this section of the manual to get started:
+</P>
+<P><A HREF = "Section_accelerate.html#acc_5">Section_accelerate</A>
+</P>
+<P>The person who created this package is Axel Kohlmeyer at Temple U
+(akohlmey at gmail.com).  Contact him directly if you have questions.
+</P>
+<HR>
+
+<H4>USER-PHONON package 
+</H4>
+<P>This package contains a fix phonon command that calculates dynamical
 matrices, which can then be used to compute phonon dispersion
-relations, directly from molecular dynamics simulations.</p>
-<p>See this doc page to get started:</p>
-<p><a class="reference internal" href="fix_phonon.html"><em>fix phonon</em></a></p>
-<p>The person who created this package is Ling-Ti Kong (konglt at
+relations, directly from molecular dynamics simulations.
+</P>
+<P>See this doc page to get started:
+</P>
+<P><A HREF = "fix_phonon.html">fix phonon</A>
+</P>
+<P>The person who created this package is Ling-Ti Kong (konglt at
 sjtu.edu.cn) at Shanghai Jiao Tong University.  Contact him directly
-if you have questions.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="user-qmmm-package">
-<h2>4.18. USER-QMMM package<a class="headerlink" href="#user-qmmm-package" title="Permalink to this headline">¶</a></h2>
-<p>This package provides a fix qmmm command which allows LAMMPS to be
+if you have questions.
+</P>
+<HR>
+
+<H4>USER-QMMM package 
+</H4>
+<P>This package provides a fix qmmm command which allows LAMMPS to be
 used in a QM/MM simulation, currently only in combination with pw.x
-code from the <a class="reference external" href="http://www.quantum-espresso.org">Quantum ESPRESSO</a> package.</p>
-<p>The current implementation only supports an ONIOM style mechanical
+code from the <A HREF = "http://www.quantum-espresso.org">Quantum ESPRESSO</A> package.
+</P>
+
+
+<P>The current implementation only supports an ONIOM style mechanical
 coupling to the Quantum ESPRESSO plane wave DFT package.
 Electrostatic coupling is in preparation and the interface has been
 written in a manner that coupling to other QM codes should be possible
-without changes to LAMMPS itself.</p>
-<p>See this doc page to get started:</p>
-<p><a class="reference internal" href="fix_qmmm.html"><em>fix qmmm</em></a></p>
-<p>as well as the lib/qmmm/README file.</p>
-<p>The person who created this package is Axel Kohlmeyer at Temple U
-(akohlmey at gmail.com).  Contact him directly if you have questions.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="user-qtb-package">
-<h2>4.19. USER-QTB package<a class="headerlink" href="#user-qtb-package" title="Permalink to this headline">¶</a></h2>
-<p>This package provides a self-consistent quantum treatment of the
+without changes to LAMMPS itself.
+</P>
+<P>See this doc page to get started:
+</P>
+<P><A HREF = "fix_qmmm.html">fix qmmm</A>
+</P>
+<P>as well as the lib/qmmm/README file.
+</P>
+<P>The person who created this package is Axel Kohlmeyer at Temple U
+(akohlmey at gmail.com).  Contact him directly if you have questions.
+</P>
+<HR>
+
+<H4>USER-QTB package 
+</H4>
+<P>This package provides a self-consistent quantum treatment of the
 vibrational modes in a classical molecular dynamics simulation.  By
 coupling the MD simulation to a colored thermostat, it introduces zero
 point energy into the system, alter the energy power spectrum and the
 heat capacity towards their quantum nature. This package could be of
 interest if one wants to model systems at temperatures lower than
 their classical limits or when temperatures ramp up across the
-classical limits in the simulation.</p>
-<p>See these two doc pages to get started:</p>
-<p><a class="reference internal" href="fix_qtb.html"><em>fix qtb</em></a> provides quantum nulcear correction through a
+classical limits in the simulation.
+</P>
+<P>See these two doc pages to get started:
+</P>
+<P><A HREF = "fix_qtb.html">fix qtb</A> provides quantum nulcear correction through a
 colored thermostat and can be used with other time integration schemes
-like <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> or <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a>.</p>
-<p><a class="reference internal" href="fix_qbmsst.html"><em>fix qbmsst</em></a> enables quantum nuclear correction of a
+like <A HREF = "fix_nve.html">fix nve</A> or <A HREF = "fix_nh.html">fix nph</A>.
+</P>
+<P><A HREF = "fix_qbmsst.html">fix qbmsst</A> enables quantum nuclear correction of a
 multi-scale shock technique simulation by coupling the quantum thermal
-bath with the shocked system.</p>
-<p>The person who created this package is Yuan Shen (sy0302 at
+bath with the shocked system.
+</P>
+<P>The person who created this package is Yuan Shen (sy0302 at
 stanford.edu) at Stanford University.  Contact him directly if you
-have questions.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="user-reaxc-package">
-<h2>4.20. USER-REAXC package<a class="headerlink" href="#user-reaxc-package" title="Permalink to this headline">¶</a></h2>
-<p>This package contains a implementation for LAMMPS of the ReaxFF force
+have questions.
+</P>
+<HR>
+
+<H4>USER-REAXC package 
+</H4>
+<P>This package contains a implementation for LAMMPS of the ReaxFF force
 field.  ReaxFF uses distance-dependent bond-order functions to
 represent the contributions of chemical bonding to the potential
 energy.  It was originally developed by Adri van Duin and the Goddard
-group at CalTech.</p>
-<p>The USER-REAXC version of ReaxFF (pair_style reax/c), implemented in
+group at CalTech.
+</P>
+<P>The USER-REAXC version of ReaxFF (pair_style reax/c), implemented in
 C, should give identical or very similar results to pair_style reax,
 which is a ReaxFF implementation on top of a Fortran library, a
-version of which library was originally authored by Adri van Duin.</p>
-<p>The reax/c version should be somewhat faster and more scalable,
+version of which library was originally authored by Adri van Duin.
+</P>
+<P>The reax/c version should be somewhat faster and more scalable,
 particularly with respect to the charge equilibration calculation.  It
 should also be easier to build and use since there are no complicating
-issues with Fortran memory allocation or linking to a Fortran library.</p>
-<p>For technical details about this implemention of ReaxFF, see
-this paper:</p>
-<p>Parallel and Scalable Reactive Molecular Dynamics: Numerical Methods
+issues with Fortran memory allocation or linking to a Fortran library.
+</P>
+<P>For technical details about this implemention of ReaxFF, see
+this paper:
+</P>
+<P>Parallel and Scalable Reactive Molecular Dynamics: Numerical Methods
 and Algorithmic Techniques, H. M. Aktulga, J. C. Fogarty,
-S. A. Pandit, A. Y. Grama, Parallel Computing, in press (2011).</p>
-<p>See the doc page for the pair_style reax/c command for details
-of how to use it in LAMMPS.</p>
-<p>The person who created this package is Hasan Metin Aktulga (hmaktulga
+S. A. Pandit, A. Y. Grama, Parallel Computing, in press (2011).
+</P>
+<P>See the doc page for the pair_style reax/c command for details
+of how to use it in LAMMPS.
+</P>
+<P>The person who created this package is Hasan Metin Aktulga (hmaktulga
 at lbl.gov), while at Purdue University.  Contact him directly, or
 Aidan Thompson at Sandia (athomps at sandia.gov), if you have
-questions.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="user-sph-package">
-<h2>4.21. USER-SPH package<a class="headerlink" href="#user-sph-package" title="Permalink to this headline">¶</a></h2>
-<p>This package implements smoothed particle hydrodynamics (SPH) in
-LAMMPS.  Currently, the package has the following features:</p>
-<ul class="simple">
-<li>Tait, ideal gas, Lennard-Jones equation of states, full support for
-complete (i.e. internal-energy dependent) equations of state</li>
-<li>plain or Monaghans XSPH integration of the equations of motion</li>
-<li>density continuity or density summation to propagate the density field</li>
-<li>commands to set internal energy and density of particles from the
-input script</li>
-<li>output commands to access internal energy and density for dumping and
-thermo output</li>
-</ul>
-<p>See the file doc/USER/sph/SPH_LAMMPS_userguide.pdf to get started.</p>
-<p>There are example scripts for using this package in examples/USER/sph.</p>
-<p>The person who created this package is Georg Ganzenmuller at the
+questions.
+</P>
+<HR>
+
+<H4>USER-SPH package 
+</H4>
+<P>This package implements smoothed particle hydrodynamics (SPH) in
+LAMMPS.  Currently, the package has the following features:
+</P>
+<P>* Tait, ideal gas, Lennard-Jones equation of states, full support for 
+  complete (i.e. internal-energy dependent) equations of state
+* plain or Monaghans XSPH integration of the equations of motion
+* density continuity or density summation to propagate the density field
+* commands to set internal energy and density of particles from the 
+  input script
+* output commands to access internal energy and density for dumping and 
+  thermo output
+</P>
+<P>See the file doc/USER/sph/SPH_LAMMPS_userguide.pdf to get started.
+</P>
+<P>There are example scripts for using this package in examples/USER/sph.
+</P>
+<P>The person who created this package is Georg Ganzenmuller at the
 Fraunhofer-Institute for High-Speed Dynamics, Ernst Mach Institute in
 Germany (georg.ganzenmueller at emi.fhg.de).  Contact him directly if
-you have questions.</p>
-</div>
-</div>
-
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-            
-  <div class="section" id="performance-scalability">
-<h1>8. Performance &amp; scalability<a class="headerlink" href="#performance-scalability" title="Permalink to this headline">¶</a></h1>
-<p>LAMMPS performance on several prototypical benchmarks and machines is
-discussed on the Benchmarks page of the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a> where
+
+
+<HR>
+
+<H3>8. Performance & scalability 
+</H3>
+<P>LAMMPS performance on several prototypical benchmarks and machines is
+discussed on the Benchmarks page of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> where
 CPU timings and parallel efficiencies are listed.  Here, the
 benchmarks are described briefly and some useful rules of thumb about
-their performance are highlighted.</p>
-<p>These are the 5 benchmark problems:</p>
-<ol class="arabic simple">
-<li>LJ = atomic fluid, Lennard-Jones potential with 2.5 sigma cutoff (55</li>
-</ol>
-<blockquote>
-<div>neighbors per atom), NVE integration</div></blockquote>
-<ol class="arabic simple">
-<li>Chain = bead-spring polymer melt of 100-mer chains, FENE bonds and LJ
+their performance are highlighted.
+</P>
+<P>These are the 5 benchmark problems:
+</P>
+<OL><LI>LJ = atomic fluid, Lennard-Jones potential with 2.5 sigma cutoff (55
+neighbors per atom), NVE integration 
+
+<LI>Chain = bead-spring polymer melt of 100-mer chains, FENE bonds and LJ
 pairwise interactions with a 2^(1/6) sigma cutoff (5 neighbors per
-atom), NVE integration</li>
-<li>EAM = metallic solid, Cu EAM potential with 4.95 Angstrom cutoff (45
-neighbors per atom), NVE integration</li>
-<li>Chute = granular chute flow, frictional history potential with 1.1
-sigma cutoff (7 neighbors per atom), NVE integration</li>
-<li>Rhodo = rhodopsin protein in solvated lipid bilayer, CHARMM force
+atom), NVE integration 
+
+<LI>EAM = metallic solid, Cu EAM potential with 4.95 Angstrom cutoff (45
+neighbors per atom), NVE integration 
+
+<LI>Chute = granular chute flow, frictional history potential with 1.1
+sigma cutoff (7 neighbors per atom), NVE integration 
+
+<LI>Rhodo = rhodopsin protein in solvated lipid bilayer, CHARMM force
 field with a 10 Angstrom LJ cutoff (440 neighbors per atom),
 particle-particle particle-mesh (PPPM) for long-range Coulombics, NPT
-integration</li>
-</ol>
-<p>The input files for running the benchmarks are included in the LAMMPS
+integration 
+</OL>
+<P>The input files for running the benchmarks are included in the LAMMPS
 distribution, as are sample output files.  Each of the 5 problems has
 32,000 atoms and runs for 100 timesteps.  Each can be run as a serial
 benchmarks (on one processor) or in parallel.  In parallel, each
@@ -170,54 +46,30 @@ fixed-size benchmarking, the same 32K atom problem is run on various
 numbers of processors.  For scaled-size benchmarking, the model size
 is increased with the number of processors.  E.g. on 8 processors, a
 256K-atom problem is run; on 1024 processors, a 32-million atom
-problem is run, etc.</p>
-<p>A useful metric from the benchmarks is the CPU cost per atom per
+problem is run, etc.
+</P>
+<P>A useful metric from the benchmarks is the CPU cost per atom per
 timestep.  Since LAMMPS performance scales roughly linearly with
 problem size and timesteps, the run time of any problem using the same
 model (atom style, force field, cutoff, etc) can then be estimated.
 For example, on a 1.7 GHz Pentium desktop machine (Intel icc compiler
 under Red Hat Linux), the CPU run-time in seconds/atom/timestep for
-the 5 problems is</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="25%" />
-<col width="14%" />
-<col width="14%" />
-<col width="14%" />
-<col width="14%" />
-<col width="17%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>Problem:</td>
-<td>LJ</td>
-<td>Chain</td>
-<td>EAM</td>
-<td>Chute</td>
-<td>Rhodopsin</td>
-</tr>
-<tr class="row-even"><td>CPU/atom/step:</td>
-<td>4.55E-6</td>
-<td>2.18E-6</td>
-<td>9.38E-6</td>
-<td>2.18E-6</td>
-<td>1.11E-4</td>
-</tr>
-<tr class="row-odd"><td>Ratio to LJ:</td>
-<td>1.0</td>
-<td>0.48</td>
-<td>2.06</td>
-<td>0.48</td>
-<td>24.5</td>
-</tr>
-</tbody>
-</table>
-<p>The ratios mean that if the atomic LJ system has a normalized cost of
+the 5 problems is
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR ALIGN="center"><TD  ALIGN ="right">Problem:</TD><TD > LJ</TD><TD > Chain</TD><TD > EAM</TD><TD > Chute</TD><TD > Rhodopsin</TD></TR>
+<TR ALIGN="center"><TD  ALIGN ="right">CPU/atom/step:</TD><TD > 4.55E-6</TD><TD > 2.18E-6</TD><TD > 9.38E-6</TD><TD > 2.18E-6</TD><TD > 1.11E-4</TD></TR>
+<TR ALIGN="center"><TD  ALIGN ="right">Ratio to LJ:</TD><TD > 1.0</TD><TD > 0.48</TD><TD > 2.06</TD><TD > 0.48</TD><TD > 24.5 
+</TD></TR></TABLE></DIV>
+
+<P>The ratios mean that if the atomic LJ system has a normalized cost of
 1.0, the bead-spring chains and granular systems run 2x faster, while
 the EAM metal and solvated protein models run 2x and 25x slower
 respectively.  The bulk of these cost differences is due to the
 expense of computing a particular pairwise force field for a given
-number of neighbors per atom.</p>
-<p>Performance on a parallel machine can also be predicted from the
+number of neighbors per atom.
+</P>
+<P>Performance on a parallel machine can also be predicted from the
 one-processor timings if the parallel efficiency can be estimated.
 The communication bandwidth and latency of a particular parallel
 machine affects the efficiency.  On most machines LAMMPS will give
@@ -225,80 +77,8 @@ fixed-size parallel efficiencies on these benchmarks above 50% so long
 as the atoms/processor count is a few 100 or greater - i.e. on 64 to
 128 processors.  Likewise, scaled-size parallel efficiencies will
 typically be 80% or greater up to very large processor counts.  The
-benchmark data on the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a> gives specific examples on
+benchmark data on the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> gives specific examples on
 some different machines, including a run of 3/4 of a billion LJ atoms
-on 1500 processors that ran at 85% parallel efficiency.</p>
-</div>
-
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diff --git a/doc/Section_python.html b/doc/Section_python.html
index 0e7318a3dc..c895035102 100644
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@@ -1,204 +1,75 @@
+<HTML>
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-<li class="toctree-l1 current"><a class="current reference internal" href="">11. Python interface to LAMMPS</a><ul>
-<li class="toctree-l2"><a class="reference internal" href="#overview-of-running-lammps-from-python">11.1. Overview of running LAMMPS from Python</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#overview-of-using-python-from-a-lammps-script">11.2. Overview of using Python from a LAMMPS script</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#building-lammps-as-a-shared-library">11.3. Building LAMMPS as a shared library</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#installing-the-python-wrapper-into-python">11.4. Installing the Python wrapper into Python</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#extending-python-with-mpi-to-run-in-parallel">11.5. Extending Python with MPI to run in parallel</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#testing-the-python-lammps-interface">11.6. Testing the Python-LAMMPS interface</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="#test-lammps-and-python-in-serial">11.6.1. <strong>Test LAMMPS and Python in serial:</strong></a></li>
-<li class="toctree-l3"><a class="reference internal" href="#test-lammps-and-python-in-parallel">11.6.2. <strong>Test LAMMPS and Python in parallel:</strong></a></li>
-<li class="toctree-l3"><a class="reference internal" href="#running-python-scripts">11.6.3. <strong>Running Python scripts:</strong></a></li>
-</ul>
-</li>
-<li class="toctree-l2"><a class="reference internal" href="#using-lammps-from-python">11.7. Using LAMMPS from Python</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#example-python-scripts-that-use-lammps">11.8. Example Python scripts that use LAMMPS</a></li>
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-  <div class="section" id="python-interface-to-lammps">
-<h1>11. Python interface to LAMMPS<a class="headerlink" href="#python-interface-to-lammps" title="Permalink to this headline">¶</a></h1>
-<p>LAMMPS can work together with Python in two ways.  First, Python can
-wrap LAMMPS through the <a class="reference internal" href="Section_howto.html#howto-19"><span>LAMMPS library interface</span></a>, so that a Python script can
+
+
+<HR>
+
+<H3>11. Python interface to LAMMPS 
+</H3>
+<P>LAMMPS can work together with Python in two ways.  First, Python can
+wrap LAMMPS through the <A HREF = "Section_howto.html#howto_19">LAMMPS library
+interface</A>, so that a Python script can
 create one or more instances of LAMMPS and launch one or more
-simulations.  In Python lingo, this is &#8220;extending&#8221; Python with LAMMPS.</p>
-<p>Second, LAMMPS can use the Python interpreter, so that a LAMMPS input
+simulations.  In Python lingo, this is "extending" Python with LAMMPS.
+</P>
+<P>Second, LAMMPS can use the Python interpreter, so that a LAMMPS input
 script can invoke Python code, and pass information back-and-forth
 between the input script and Python functions you write.  The Python
 code can also callback to LAMMPS to query or change its attributes.
-In Python lingo, this is &#8220;embedding&#8221; Python in LAMMPS.</p>
-<p>This section describes how to do both.</p>
-<ul class="simple">
-<li>11.1 <a class="reference internal" href="#py-1"><span>Overview of running LAMMPS from Python</span></a></li>
-<li>11.2 <a class="reference internal" href="#py-2"><span>Overview of using Python from a LAMMPS script</span></a></li>
-<li>11.3 <a class="reference internal" href="#py-3"><span>Building LAMMPS as a shared library</span></a></li>
-<li>11.4 <a class="reference internal" href="#py-4"><span>Installing the Python wrapper into Python</span></a></li>
-<li>11.5 <a class="reference internal" href="#py-5"><span>Extending Python with MPI to run in parallel</span></a></li>
-<li>11.6 <a class="reference internal" href="#py-6"><span>Testing the Python-LAMMPS interface</span></a></li>
-<li>11.7 <a class="reference internal" href="#py-7"><span>Using LAMMPS from Python</span></a></li>
-<li>11.8 <a class="reference internal" href="#py-8"><span>Example Python scripts that use LAMMPS</span></a></li>
-</ul>
-<p>If you are not familiar with it, <a class="reference external" href="http://www.python.org">Python</a> is a
+In Python lingo, this is "embedding" Python in LAMMPS.
+</P>
+<P>This section describes how to do both.
+</P>
+<UL><LI>11.1 <A HREF = "#py_1">Overview of running LAMMPS from Python</A>
+<LI>11.2 <A HREF = "#py_2">Overview of using Python from a LAMMPS script</A> 
+<LI>11.3 <A HREF = "#py_3">Building LAMMPS as a shared library</A>
+<LI>11.4 <A HREF = "#py_4">Installing the Python wrapper into Python</A>
+<LI>11.5 <A HREF = "#py_5">Extending Python with MPI to run in parallel</A>
+<LI>11.6 <A HREF = "#py_6">Testing the Python-LAMMPS interface</A>
+<LI>11.7 <A HREF = "#py_7">Using LAMMPS from Python</A>
+<LI>11.8 <A HREF = "#py_8">Example Python scripts that use LAMMPS</A> 
+</UL>
+<P>If you are not familiar with it, <A HREF = "http://www.python.org">Python</A> is a
 powerful scripting and programming language which can essentially do
 anything that faster, lower-level languages like C or C++ can do, but
 typically with much fewer lines of code.  When used in embedded mode,
 Python can perform operations that the simplistic LAMMPS input script
-syntax cannot.  Python can be also be used as a &#8220;glue&#8221; language to
+syntax cannot.  Python can be also be used as a "glue" language to
 drive a program through its library interface, or to hook multiple
 pieces of software together, such as a simulation package plus a
 visualization package, or to run a coupled multiscale or multiphysics
-model.</p>
-<p>See <a class="reference internal" href="Section_howto.html#howto-10"><span>Section_howto 10</span></a> of the manual and
+model.
+</P>
+<P>See <A HREF = "Section_howto.html#howto_10">Section_howto 10</A> of the manual and
 the couple directory of the distribution for more ideas about coupling
-LAMMPS to other codes.  See <a class="reference internal" href="Section_howto.html#howto-19"><span>Section_howto 19</span></a> for a description of the LAMMPS
+LAMMPS to other codes.  See <A HREF = "Section_howto.html#howto_19">Section_howto
+19</A> for a description of the LAMMPS
 library interface provided in src/library.cpp and src/library.h, and
 how to extend it for your needs.  As described below, that interface
 is what is exposed to Python either when calling LAMMPS from Python or
 when calling Python from a LAMMPS input script and then calling back
 to LAMMPS from Python code.  The library interface is designed to be
 easy to add functions to.  Thus the Python interface to LAMMPS is also
-easy to extend as well.</p>
-<p>If you create interesting Python scripts that run LAMMPS or
+easy to extend as well.
+</P>
+<P>If you create interesting Python scripts that run LAMMPS or
 interesting Python functions that can be called from a LAMMPS input
-script, that you think would be useful to other users, please <a class="reference external" href="http://lammps.sandia.gov/authors.html">email them to the developers</a>.  We can
-include them in the LAMMPS distribution.</p>
-<div class="section" id="overview-of-running-lammps-from-python">
-<span id="py-1"></span><h2>11.1. Overview of running LAMMPS from Python<a class="headerlink" href="#overview-of-running-lammps-from-python" title="Permalink to this headline">¶</a></h2>
-<p>The LAMMPS distribution includes a python directory with all you need
+script, that you think would be useful to other users, please <A HREF = "http://lammps.sandia.gov/authors.html">email
+them to the developers</A>.  We can
+include them in the LAMMPS distribution.
+</P>
+<HR>
+
+<HR>
+
+<A NAME = "py_1"></A><H4>11.1 Overview of running LAMMPS from Python 
+</H4>
+<P>The LAMMPS distribution includes a python directory with all you need
 to run LAMMPS from Python.  The python/lammps.py file wraps the LAMMPS
 library interface, with one wrapper function per LAMMPS library
 function.  This file makes it is possible to do the following either
@@ -209,506 +80,538 @@ modify internal LAMMPS variables.  From a Python script you can do
 this in serial or parallel.  Running Python interactively in parallel
 does not generally work, unless you have a version of Python that
 extends standard Python to enable multiple instances of Python to read
-what you type.</p>
-<p>To do all of this, you must first build LAMMPS as a shared library,
+what you type.
+</P>
+<P>To do all of this, you must first build LAMMPS as a shared library,
 then insure that your Python can find the python/lammps.py file and
 the shared library.  These steps are explained in subsequent sections
 11.3 and 11.4.  Sections 11.5 and 11.6 discuss using MPI from a
 parallel Python program and how to test that you are ready to use
 LAMMPS from Python.  Section 11.7 lists all the functions in the
-current LAMMPS library interface and how to call them from Python.</p>
-<p>Section 11.8 gives some examples of coupling LAMMPS to other tools via
+current LAMMPS library interface and how to call them from Python.
+</P>
+<P>Section 11.8 gives some examples of coupling LAMMPS to other tools via
 Python.  For example, LAMMPS can easily be coupled to a GUI or other
 visualization tools that display graphs or animations in real time as
 LAMMPS runs.  Examples of such scripts are inlcluded in the python
-directory.</p>
-<p>Two advantages of using Python to run LAMMPS are how concise the
+directory.
+</P>
+<P>Two advantages of using Python to run LAMMPS are how concise the
 language is, and that it can be run interactively, enabling rapid
 development and debugging of programs.  If you use it to mostly invoke
 costly operations within LAMMPS, such as running a simulation for a
 reasonable number of timesteps, then the overhead cost of invoking
-LAMMPS thru Python will be negligible.</p>
-<p>The Python wrapper for LAMMPS uses the amazing and magical (to me)
-&#8220;ctypes&#8221; package in Python, which auto-generates the interface code
+LAMMPS thru Python will be negligible.
+</P>
+<P>The Python wrapper for LAMMPS uses the amazing and magical (to me)
+"ctypes" package in Python, which auto-generates the interface code
 needed between Python and a set of C interface routines for a library.
 Ctypes is part of standard Python for versions 2.5 and later.  You can
 check which version of Python you have installed, by simply typing
-&#8220;python&#8221; at a shell prompt.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="overview-of-using-python-from-a-lammps-script">
-<span id="py-2"></span><h2>11.2. Overview of using Python from a LAMMPS script<a class="headerlink" href="#overview-of-using-python-from-a-lammps-script" title="Permalink to this headline">¶</a></h2>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">It is not currently possible to use the
-<a class="reference internal" href="python.html"><em>python</em></a> command described in this section with Python 3,
+"python" at a shell prompt.
+</P>
+<HR>
+
+<A NAME = "py_2"></A><H4>11.2 Overview of using Python from a LAMMPS script 
+</H4>
+<P>IMPORTANT NOTE: It is not currently possible to use the
+<A HREF = "python.html">python</A> command described in this section with Python 3,
 only with Python 2.  The C API changed from Python 2 to 3 and the
-LAMMPS code is not compatible with both.</p>
-</div>
-<p>LAMMPS has a <a class="reference internal" href="python.html"><em>python</em></a> command which can be used in an
+LAMMPS code is not compatible with both.
+</P>
+<P>LAMMPS has a <A HREF = "python.html">python</A> command which can be used in an
 input script to define and execute a Python function that you write
 the code for.  The Python function can also be assigned to a LAMMPS
-python-style variable via the <a class="reference internal" href="variable.html"><em>variable</em></a> command.  Each
+python-style variable via the <A HREF = "variable.html">variable</A> command.  Each
 time the variable is evaluated, either in the LAMMPS input script
 itself, or by another LAMMPS command that uses the variable, this will
-trigger the Python function to be invoked.</p>
-<p>The Python code for the function can be included directly in the input
+trigger the Python function to be invoked.
+</P>
+<P>The Python code for the function can be included directly in the input
 script or in an auxiliary file.  The function can have arguments which
 are mapped to LAMMPS variables (also defined in the input script) and
 it can return a value to a LAMMPS variable.  This is thus a mechanism
 for your input script to pass information to a piece of Python code,
 ask Python to execute the code, and return information to your input
-script.</p>
-<p>Note that a Python function can be arbitrarily complex.  It can import
+script.
+</P>
+<P>Note that a Python function can be arbitrarily complex.  It can import
 other Python modules, instantiate Python classes, call other Python
 functions, etc.  The Python code that you provide can contain more
 code than the single function.  It can contain other functions or
 Python classes, as well as global variables or other mechanisms for
-storing state between calls from LAMMPS to the function.</p>
-<p>The Python function you provide can consist of &#8220;pure&#8221; Python code that
+storing state between calls from LAMMPS to the function.
+</P>
+<P>The Python function you provide can consist of "pure" Python code that
 only performs operations provided by standard Python.  However, the
-Python function can also &#8220;call back&#8221; to LAMMPS through its
+Python function can also "call back" to LAMMPS through its
 Python-wrapped library interface, in the manner described in the
 previous section 11.1.  This means it can issue LAMMPS input script
 commands or query and set internal LAMMPS state.  As an example, this
 can be useful in an input script to create a more complex loop with
 branching logic, than can be created using the simple looping and
-brancing logic enabled by the <a class="reference internal" href="next.html"><em>next</em></a> and <a class="reference internal" href="if.html"><em>if</em></a>
-commands.</p>
-<p>See the <a class="reference internal" href="python.html"><em>python</em></a> doc page and the <a class="reference internal" href="variable.html"><em>variable</em></a>
+brancing logic enabled by the <A HREF = "next.html">next</A> and <A HREF = "if.html">if</A>
+commands.
+</P>
+<P>See the <A HREF = "python.html">python</A> doc page and the <A HREF = "variable.html">variable</A>
 doc page for its python-style variables for more info, including
 examples of Python code you can write for both pure Python operations
-and callbacks to LAMMPS.</p>
-<p>To run pure Python code from LAMMPS, you only need to build LAMMPS
-with the PYTHON package installed:</p>
-<p>make yes-python
-make machine</p>
-<p>Note that this will link LAMMPS with the Python library on your
+and callbacks to LAMMPS.
+</P>
+<P>To run pure Python code from LAMMPS, you only need to build LAMMPS
+with the PYTHON package installed:
+</P>
+<P>make yes-python
+make machine
+</P>
+<P>Note that this will link LAMMPS with the Python library on your
 system, which typically requires several auxiliary system libraries to
 also be linked.  The list of these libraries and the paths to find
 them are specified in the lib/python/Makefile.lammps file.  You need
 to insure that file contains the correct information for your version
 of Python and your machine to successfully build LAMMPS.  See the
-lib/python/README file for more info.</p>
-<p>If you want to write Python code with callbacks to LAMMPS, then you
+lib/python/README file for more info.
+</P>
+<P>If you want to write Python code with callbacks to LAMMPS, then you
 must also follow the steps overviewed in the preceeding section (11.1)
 for running LAMMPS from Python.  I.e. you must build LAMMPS as a
 shared library and insure that Python can find the python/lammps.py
-file and the shared library.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="building-lammps-as-a-shared-library">
-<span id="py-3"></span><h2>11.3. Building LAMMPS as a shared library<a class="headerlink" href="#building-lammps-as-a-shared-library" title="Permalink to this headline">¶</a></h2>
-<p>Instructions on how to build LAMMPS as a shared library are given in
-<a class="reference internal" href="Section_start.html#start-5"><span>Section_start 5</span></a>.  A shared library is one
+file and the shared library.
+</P>
+<HR>
+
+<A NAME = "py_3"></A><H4>11.3 Building LAMMPS as a shared library 
+</H4>
+<P>Instructions on how to build LAMMPS as a shared library are given in
+<A HREF = "Section_start.html#start_5">Section_start 5</A>.  A shared library is one
 that is dynamically loadable, which is what Python requires to wrap
-LAMMPS.  On Linux this is a library file that ends in &#8221;.so&#8221;, not &#8221;.a&#8221;.</p>
-<p>&gt;From the src directory, type</p>
-<div class="highlight-python"><div class="highlight"><pre>make foo mode=shlib
-</pre></div>
-</div>
-<p>where foo is the machine target name, such as linux or g++ or serial.
+LAMMPS.  On Linux this is a library file that ends in ".so", not ".a".
+</P>
+<P>>From the src directory, type
+</P>
+<PRE>make foo mode=shlib 
+</PRE>
+<P>where foo is the machine target name, such as linux or g++ or serial.
 This should create the file liblammps_foo.so in the src directory, as
 well as a soft link liblammps.so, which is what the Python wrapper will
 load by default.  Note that if you are building multiple machine
 versions of the shared library, the soft link is always set to the
-most recently built version.</p>
-<p>If this fails, see <a class="reference internal" href="Section_start.html#start-5"><span>Section_start 5</span></a> for
+most recently built version.
+</P>
+<P>If this fails, see <A HREF = "Section_start.html#start_5">Section_start 5</A> for
 more details, especially if your LAMMPS build uses auxiliary libraries
 like MPI or FFTW which may not be built as shared libraries on your
-system.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="installing-the-python-wrapper-into-python">
-<span id="py-4"></span><h2>11.4. Installing the Python wrapper into Python<a class="headerlink" href="#installing-the-python-wrapper-into-python" title="Permalink to this headline">¶</a></h2>
-<p>For Python to invoke LAMMPS, there are 2 files it needs to know about:</p>
-<ul class="simple">
-<li>python/lammps.py</li>
-<li>src/liblammps.so</li>
-</ul>
-<p>Lammps.py is the Python wrapper on the LAMMPS library interface.
+system.
+</P>
+<HR>
+
+<A NAME = "py_4"></A><H4>11.4 Installing the Python wrapper into Python 
+</H4>
+<P>For Python to invoke LAMMPS, there are 2 files it needs to know about:
+</P>
+<UL><LI>python/lammps.py
+<LI>src/liblammps.so 
+</UL>
+<P>Lammps.py is the Python wrapper on the LAMMPS library interface.
 Liblammps.so is the shared LAMMPS library that Python loads, as
-described above.</p>
-<p>You can insure Python can find these files in one of two ways:</p>
-<ul class="simple">
-<li>set two environment variables</li>
-<li>run the python/install.py script</li>
-</ul>
-<p>If you set the paths to these files as environment variables, you only
+described above.
+</P>
+<P>You can insure Python can find these files in one of two ways:
+</P>
+<UL><LI>set two environment variables
+<LI>run the python/install.py script 
+</UL>
+<P>If you set the paths to these files as environment variables, you only
 have to do it once.  For the csh or tcsh shells, add something like
-this to your ~/.cshrc file, one line for each of the two files:</p>
-<div class="highlight-python"><div class="highlight"><pre>setenv PYTHONPATH $*PYTHONPATH*:/home/sjplimp/lammps/python
-setenv LD_LIBRARY_PATH $*LD_LIBRARY_PATH*:/home/sjplimp/lammps/src
-</pre></div>
-</div>
-<p>If you use the python/install.py script, you need to invoke it every
+this to your ~/.cshrc file, one line for each of the two files:
+</P>
+<PRE>setenv PYTHONPATH $<I>PYTHONPATH</I>:/home/sjplimp/lammps/python
+setenv LD_LIBRARY_PATH $<I>LD_LIBRARY_PATH</I>:/home/sjplimp/lammps/src 
+</PRE>
+<P>If you use the python/install.py script, you need to invoke it every
 time you rebuild LAMMPS (as a shared library) or make changes to the
-python/lammps.py file.</p>
-<p>You can invoke install.py from the python directory as</p>
-<div class="highlight-python"><div class="highlight"><pre>% python install.py [libdir] [pydir]
-</pre></div>
-</div>
-<p>The optional libdir is where to copy the LAMMPS shared library to; the
+python/lammps.py file.
+</P>
+<P>You can invoke install.py from the python directory as
+</P>
+<PRE>% python install.py [libdir] [pydir] 
+</PRE>
+<P>The optional libdir is where to copy the LAMMPS shared library to; the
 default is /usr/local/lib.  The optional pydir is where to copy the
 lammps.py file to; the default is the site-packages directory of the
-version of Python that is running the install script.</p>
-<p>Note that libdir must be a location that is in your default
+version of Python that is running the install script.
+</P>
+<P>Note that libdir must be a location that is in your default
 LD_LIBRARY_PATH, like /usr/local/lib or /usr/lib.  And pydir must be a
 location that Python looks in by default for imported modules, like
 its site-packages dir.  If you want to copy these files to
 non-standard locations, such as within your own user space, you will
 need to set your PYTHONPATH and LD_LIBRARY_PATH environment variables
-accordingly, as above.</p>
-<p>If the install.py script does not allow you to copy files into system
-directories, prefix the python command with &#8220;sudo&#8221;.  If you do this,
+accordingly, as above.
+</P>
+<P>If the install.py script does not allow you to copy files into system
+directories, prefix the python command with "sudo".  If you do this,
 make sure that the Python that root runs is the same as the Python you
-run.  E.g. you may need to do something like</p>
-<div class="highlight-python"><div class="highlight"><pre>% sudo /usr/local/bin/python install.py [libdir] [pydir]
-</pre></div>
-</div>
-<p>You can also invoke install.py from the make command in the src
-directory as</p>
-<div class="highlight-python"><div class="highlight"><pre>% make install-python
-</pre></div>
-</div>
-<p>In this mode you cannot append optional arguments.  Again, you may
-need to prefix this with &#8220;sudo&#8221;.  In this mode you cannot control
-which Python is invoked by root.</p>
-<p>Note that if you want Python to be able to load different versions of
-the LAMMPS shared library (see <a class="reference internal" href="#py-5"><span>this section</span></a> below), you will
+run.  E.g. you may need to do something like
+</P>
+<PRE>% sudo /usr/local/bin/python install.py [libdir] [pydir] 
+</PRE>
+<P>You can also invoke install.py from the make command in the src
+directory as
+</P>
+<PRE>% make install-python 
+</PRE>
+<P>In this mode you cannot append optional arguments.  Again, you may
+need to prefix this with "sudo".  In this mode you cannot control
+which Python is invoked by root.
+</P>
+<P>Note that if you want Python to be able to load different versions of
+the LAMMPS shared library (see <A HREF = "#py_5">this section</A> below), you will
 need to manually copy files like liblammps_g++.so into the appropriate
 system directory.  This is not needed if you set the LD_LIBRARY_PATH
-environment variable as described above.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="extending-python-with-mpi-to-run-in-parallel">
-<span id="py-5"></span><h2>11.5. Extending Python with MPI to run in parallel<a class="headerlink" href="#extending-python-with-mpi-to-run-in-parallel" title="Permalink to this headline">¶</a></h2>
-<p>If you wish to run LAMMPS in parallel from Python, you need to extend
+environment variable as described above.
+</P>
+<HR>
+
+<A NAME = "py_5"></A><H4>11.5 Extending Python with MPI to run in parallel 
+</H4>
+<P>If you wish to run LAMMPS in parallel from Python, you need to extend
 your Python with an interface to MPI.  This also allows you to
-make MPI calls directly from Python in your script, if you desire.</p>
-<p>There are several Python packages available that purport to wrap MPI
-as a library and allow MPI functions to be called from Python.</p>
-<p>These include</p>
-<ul class="simple">
-<li><a class="reference external" href="http://pympi.sourceforge.net/">pyMPI</a></li>
-<li><a class="reference external" href="http://code.google.com/p/maroonmpi/">maroonmpi</a></li>
-<li><a class="reference external" href="http://code.google.com/p/mpi4py/">mpi4py</a></li>
-<li><a class="reference external" href="http://nbcr.sdsc.edu/forum/viewtopic.php?t=89&amp;sid=c997fefc3933bd66204875b436940f16">myMPI</a></li>
-<li><a class="reference external" href="http://code.google.com/p/pypar">Pypar</a></li>
-</ul>
-<p>All of these except pyMPI work by wrapping the MPI library and
+make MPI calls directly from Python in your script, if you desire.
+</P>
+<P>There are several Python packages available that purport to wrap MPI
+as a library and allow MPI functions to be called from Python.
+</P>
+<P>These include
+</P>
+<UL><LI><A HREF = "http://pympi.sourceforge.net/">pyMPI</A>
+<LI><A HREF = "http://code.google.com/p/maroonmpi/">maroonmpi</A>
+<LI><A HREF = "http://code.google.com/p/mpi4py/">mpi4py</A>
+<LI><A HREF = "http://nbcr.sdsc.edu/forum/viewtopic.php?t=89&sid=c997fefc3933bd66204875b436940f16">myMPI</A>
+<LI><A HREF = "http://code.google.com/p/pypar">Pypar</A> 
+</UL>
+<P>All of these except pyMPI work by wrapping the MPI library and
 exposing (some portion of) its interface to your Python script.  This
 means Python cannot be used interactively in parallel, since they do
 not address the issue of interactive input to multiple instances of
 Python running on different processors.  The one exception is pyMPI,
 which alters the Python interpreter to address this issue, and (I
-believe) creates a new alternate executable (in place of &#8220;python&#8221;
-itself) as a result.</p>
-<p>In principle any of these Python/MPI packages should work to invoke
+believe) creates a new alternate executable (in place of "python"
+itself) as a result.
+</P>
+<P>In principle any of these Python/MPI packages should work to invoke
 LAMMPS in parallel and to make MPI calls themselves from a Python
 script which is itself running in parallel.  However, when I
 downloaded and looked at a few of them, their documentation was
-incomplete and I had trouble with their installation.  It&#8217;s not clear
+incomplete and I had trouble with their installation.  It's not clear
 if some of the packages are still being actively developed and
-supported.</p>
-<p>The one I recommend, since I have successfully used it with LAMMPS, is
-Pypar.  Pypar requires the ubiquitous <a class="reference external" href="http://numpy.scipy.org">Numpy package</a> be installed in your Python.  After
-launching python, type</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="kn">import</span> <span class="nn">numpy</span>
-</pre></div>
-</div>
-<p>to see if it is installed.  If not, here is how to install it (version
+supported.
+</P>
+<P>The one I recommend, since I have successfully used it with LAMMPS, is
+Pypar.  Pypar requires the ubiquitous <A HREF = "http://numpy.scipy.org">Numpy
+package</A> be installed in your Python.  After
+launching python, type
+</P>
+<PRE>import numpy 
+</PRE>
+<P>to see if it is installed.  If not, here is how to install it (version
 1.3.0b1 as of April 2009).  Unpack the numpy tarball and from its
-top-level directory, type</p>
-<div class="highlight-python"><div class="highlight"><pre>python setup.py build
-sudo python setup.py install
-</pre></div>
-</div>
-<p>The &#8220;sudo&#8221; is only needed if required to copy Numpy files into your
-Python distribution&#8217;s site-packages directory.</p>
-<p>To install Pypar (version pypar-2.1.4_94 as of Aug 2012), unpack it
-and from its &#8220;source&#8221; directory, type</p>
-<div class="highlight-python"><div class="highlight"><pre>python setup.py build
-sudo python setup.py install
-</pre></div>
-</div>
-<p>Again, the &#8220;sudo&#8221; is only needed if required to copy Pypar files into
-your Python distribution&#8217;s site-packages directory.</p>
-<p>If you have successully installed Pypar, you should be able to run
-Python and type</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="kn">import</span> <span class="nn">pypar</span>
-</pre></div>
-</div>
-<p>without error.  You should also be able to run python in parallel
-on a simple test script</p>
-<div class="highlight-python"><div class="highlight"><pre>% mpirun -np 4 python test.py
-</pre></div>
-</div>
-<p>where test.py contains the lines</p>
-<div class="highlight-python"><div class="highlight"><pre>import pypar
-print &quot;Proc %d out of %d procs&quot; % (pypar.rank(),pypar.size())
-</pre></div>
-</div>
-<p>and see one line of output for each processor you run on.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">To use Pypar and LAMMPS in parallel from Python, you
+top-level directory, type
+</P>
+<PRE>python setup.py build
+sudo python setup.py install 
+</PRE>
+<P>The "sudo" is only needed if required to copy Numpy files into your
+Python distribution's site-packages directory.
+</P>
+<P>To install Pypar (version pypar-2.1.4_94 as of Aug 2012), unpack it
+and from its "source" directory, type
+</P>
+<PRE>python setup.py build
+sudo python setup.py install 
+</PRE>
+<P>Again, the "sudo" is only needed if required to copy Pypar files into
+your Python distribution's site-packages directory.
+</P>
+<P>If you have successully installed Pypar, you should be able to run
+Python and type
+</P>
+<PRE>import pypar 
+</PRE>
+<P>without error.  You should also be able to run python in parallel
+on a simple test script
+</P>
+<PRE>% mpirun -np 4 python test.py 
+</PRE>
+<P>where test.py contains the lines
+</P>
+<PRE>import pypar
+print "Proc %d out of %d procs" % (pypar.rank(),pypar.size()) 
+</PRE>
+<P>and see one line of output for each processor you run on.
+</P>
+<P>IMPORTANT NOTE: To use Pypar and LAMMPS in parallel from Python, you
 must insure both are using the same version of MPI.  If you only have
 one MPI installed on your system, this is not an issue, but it can be
 if you have multiple MPIs.  Your LAMMPS build is explicit about which
 MPI it is using, since you specify the details in your lo-level
-src/MAKE/Makefile.foo file.  Pypar uses the &#8220;mpicc&#8221; command to find
+src/MAKE/Makefile.foo file.  Pypar uses the "mpicc" command to find
 information about the MPI it uses to build against.  And it tries to
-load &#8220;libmpi.so&#8221; from the LD_LIBRARY_PATH.  This may or may not find
+load "libmpi.so" from the LD_LIBRARY_PATH.  This may or may not find
 the MPI library that LAMMPS is using.  If you have problems running
 both Pypar and LAMMPS together, this is an issue you may need to
 address, e.g. by moving other MPI installations so that Pypar finds
-the right one.</p>
-</div>
-<hr class="docutils" />
-</div>
-<div class="section" id="testing-the-python-lammps-interface">
-<span id="py-6"></span><h2>11.6. Testing the Python-LAMMPS interface<a class="headerlink" href="#testing-the-python-lammps-interface" title="Permalink to this headline">¶</a></h2>
-<p>To test if LAMMPS is callable from Python, launch Python interactively
-and type:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="gp">&gt;&gt;&gt; </span><span class="kn">from</span> <span class="nn">lammps</span> <span class="kn">import</span> <span class="n">lammps</span>
-<span class="gp">&gt;&gt;&gt; </span><span class="n">lmp</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">()</span>
-</pre></div>
-</div>
-<p>If you get no errors, you&#8217;re ready to use LAMMPS from Python.  If the
-2nd command fails, the most common error to see is</p>
-<div class="highlight-python"><div class="highlight"><pre>OSError: Could not load LAMMPS dynamic library
-</pre></div>
-</div>
-<p>which means Python was unable to load the LAMMPS shared library.  This
-typically occurs if the system can&#8217;t find the LAMMPS shared library or
+the right one.
+</P>
+<HR>
+
+<A NAME = "py_6"></A><H4>11.6 Testing the Python-LAMMPS interface 
+</H4>
+<P>To test if LAMMPS is callable from Python, launch Python interactively
+and type:
+</P>
+<PRE>>>> from lammps import lammps
+>>> lmp = lammps() 
+</PRE>
+<P>If you get no errors, you're ready to use LAMMPS from Python.  If the
+2nd command fails, the most common error to see is
+</P>
+<PRE>OSError: Could not load LAMMPS dynamic library 
+</PRE>
+<P>which means Python was unable to load the LAMMPS shared library.  This
+typically occurs if the system can't find the LAMMPS shared library or
 one of the auxiliary shared libraries it depends on, or if something
 about the library is incompatible with your Python.  The error message
-should give you an indication of what went wrong.</p>
-<p>You can also test the load directly in Python as follows, without
-first importing from the lammps.py file:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="gp">&gt;&gt;&gt; </span><span class="kn">from</span> <span class="nn">ctypes</span> <span class="kn">import</span> <span class="n">CDLL</span>
-<span class="gp">&gt;&gt;&gt; </span><span class="n">CDLL</span><span class="p">(</span><span class="s">&quot;liblammps.so&quot;</span><span class="p">)</span>
-</pre></div>
-</div>
-<p>If an error occurs, carefully go thru the steps in <a class="reference internal" href="Section_start.html#start-5"><span>Section_start 5</span></a> and above about building a shared
+should give you an indication of what went wrong.
+</P>
+<P>You can also test the load directly in Python as follows, without
+first importing from the lammps.py file:
+</P>
+<PRE>>>> from ctypes import CDLL
+>>> CDLL("liblammps.so") 
+</PRE>
+<P>If an error occurs, carefully go thru the steps in <A HREF = "Section_start.html#start_5">Section_start
+5</A> and above about building a shared
 library and about insuring Python can find the necessary two files
-it needs.</p>
-<div class="section" id="test-lammps-and-python-in-serial">
-<h3>11.6.1. <strong>Test LAMMPS and Python in serial:</strong><a class="headerlink" href="#test-lammps-and-python-in-serial" title="Permalink to this headline">¶</a></h3>
-<p>To run a LAMMPS test in serial, type these lines into Python
-interactively from the bench directory:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="gp">&gt;&gt;&gt; </span><span class="kn">from</span> <span class="nn">lammps</span> <span class="kn">import</span> <span class="n">lammps</span>
-<span class="gp">&gt;&gt;&gt; </span><span class="n">lmp</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">()</span>
-<span class="gp">&gt;&gt;&gt; </span><span class="n">lmp</span><span class="o">.</span><span class="n">file</span><span class="p">(</span><span class="s">&quot;in.lj&quot;</span><span class="p">)</span>
-</pre></div>
-</div>
-<p>Or put the same lines in the file test.py and run it as</p>
-<div class="highlight-python"><div class="highlight"><pre>% python test.py
-</pre></div>
-</div>
-<p>Either way, you should see the results of running the in.lj benchmark
+it needs.
+</P>
+<H5><B>Test LAMMPS and Python in serial:</B> 
+</H5>
+<P>To run a LAMMPS test in serial, type these lines into Python
+interactively from the bench directory:
+</P>
+<PRE>>>> from lammps import lammps
+>>> lmp = lammps()
+>>> lmp.file("in.lj") 
+</PRE>
+<P>Or put the same lines in the file test.py and run it as
+</P>
+<PRE>% python test.py 
+</PRE>
+<P>Either way, you should see the results of running the in.lj benchmark
 on a single processor appear on the screen, the same as if you had
-typed something like:</p>
-<div class="highlight-python"><div class="highlight"><pre>lmp_g++ &lt; in.lj
-</pre></div>
-</div>
-</div>
-<div class="section" id="test-lammps-and-python-in-parallel">
-<h3>11.6.2. <strong>Test LAMMPS and Python in parallel:</strong><a class="headerlink" href="#test-lammps-and-python-in-parallel" title="Permalink to this headline">¶</a></h3>
-<p>To run LAMMPS in parallel, assuming you have installed the
-<a class="reference external" href="http://datamining.anu.edu.au/~ole/pypar">Pypar</a> package as discussed
-above, create a test.py file containing these lines:</p>
-<div class="highlight-python"><div class="highlight"><pre>import pypar
+typed something like:
+</P>
+<PRE>lmp_g++ < in.lj 
+</PRE>
+<H5><B>Test LAMMPS and Python in parallel:</B> 
+</H5>
+<P>To run LAMMPS in parallel, assuming you have installed the
+<A HREF = "http://datamining.anu.edu.au/~ole/pypar">Pypar</A> package as discussed
+above, create a test.py file containing these lines:
+</P>
+<PRE>import pypar
 from lammps import lammps
 lmp = lammps()
-lmp.file(&quot;in.lj&quot;)
-print &quot;Proc %d out of %d procs has&quot; % (pypar.rank(),pypar.size()),lmp
-pypar.finalize()
-</pre></div>
-</div>
-<p>You can then run it in parallel as:</p>
-<div class="highlight-python"><div class="highlight"><pre>% mpirun -np 4 python test.py
-</pre></div>
-</div>
-<p>and you should see the same output as if you had typed</p>
-<div class="highlight-python"><div class="highlight"><pre>% mpirun -np 4 lmp_g++ &lt; in.lj
-</pre></div>
-</div>
-<p>Note that if you leave out the 3 lines from test.py that specify Pypar
+lmp.file("in.lj")
+print "Proc %d out of %d procs has" % (pypar.rank(),pypar.size()),lmp
+pypar.finalize() 
+</PRE>
+<P>You can then run it in parallel as:
+</P>
+<PRE>% mpirun -np 4 python test.py 
+</PRE>
+<P>and you should see the same output as if you had typed
+</P>
+<PRE>% mpirun -np 4 lmp_g++ < in.lj 
+</PRE>
+<P>Note that if you leave out the 3 lines from test.py that specify Pypar
 commands you will instantiate and run LAMMPS independently on each of
 the P processors specified in the mpirun command.  In this case you
 should get 4 sets of output, each showing that a LAMMPS run was made
 on a single processor, instead of one set of output showing that
 LAMMPS ran on 4 processors.  If the 1-processor outputs occur, it
-means that Pypar is not working correctly.</p>
-<p>Also note that once you import the PyPar module, Pypar initializes MPI
+means that Pypar is not working correctly.
+</P>
+<P>Also note that once you import the PyPar module, Pypar initializes MPI
 for you, and you can use MPI calls directly in your Python script, as
 described in the Pypar documentation.  The last line of your Python
 script should be pypar.finalize(), to insure MPI is shut down
-correctly.</p>
-</div>
-<div class="section" id="running-python-scripts">
-<h3>11.6.3. <strong>Running Python scripts:</strong><a class="headerlink" href="#running-python-scripts" title="Permalink to this headline">¶</a></h3>
-<p>Note that any Python script (not just for LAMMPS) can be invoked in
-one of several ways:</p>
-<div class="highlight-python"><div class="highlight"><pre>% python foo.script
+correctly.
+</P>
+<H5><B>Running Python scripts:</B> 
+</H5>
+<P>Note that any Python script (not just for LAMMPS) can be invoked in
+one of several ways:
+</P>
+<PRE>% python foo.script
 % python -i foo.script
-% foo.script
-</pre></div>
-</div>
-<p>The last command requires that the first line of the script be
-something like this:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="c">#!/usr/local/bin/python</span>
-<span class="c">#!/usr/local/bin/python -i</span>
-</pre></div>
-</div>
-<p>where the path points to where you have Python installed, and that you
-have made the script file executable:</p>
-<div class="highlight-python"><div class="highlight"><pre>% chmod +x foo.script
-</pre></div>
-</div>
-<p>Without the &#8220;-i&#8221; flag, Python will exit when the script finishes.
-With the &#8220;-i&#8221; flag, you will be left in the Python interpreter when
+% foo.script 
+</PRE>
+<P>The last command requires that the first line of the script be
+something like this:
+</P>
+<PRE>#!/usr/local/bin/python 
+#!/usr/local/bin/python -i 
+</PRE>
+<P>where the path points to where you have Python installed, and that you
+have made the script file executable:
+</P>
+<PRE>% chmod +x foo.script 
+</PRE>
+<P>Without the "-i" flag, Python will exit when the script finishes.
+With the "-i" flag, you will be left in the Python interpreter when
 the script finishes, so you can type subsequent commands.  As
 mentioned above, you can only run Python interactively when running
-Python on a single processor, not in parallel.</p>
-</div>
-</div>
-<div class="section" id="using-lammps-from-python">
-<span id="py-7"></span><h2>11.7. Using LAMMPS from Python<a class="headerlink" href="#using-lammps-from-python" title="Permalink to this headline">¶</a></h2>
-<p>As described above, the Python interface to LAMMPS consists of a
-Python &#8220;lammps&#8221; module, the source code for which is in
-python/lammps.py, which creates a &#8220;lammps&#8221; object, with a set of
+Python on a single processor, not in parallel.
+</P>
+<HR>
+
+<HR>
+
+<A NAME = "py_7"></A><H4>11.7 Using LAMMPS from Python 
+</H4>
+<P>As described above, the Python interface to LAMMPS consists of a
+Python "lammps" module, the source code for which is in
+python/lammps.py, which creates a "lammps" object, with a set of
 methods that can be invoked on that object.  The sample Python code
-below assumes you have first imported the &#8220;lammps&#8221; module in your
-Python script, as follows:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="kn">from</span> <span class="nn">lammps</span> <span class="kn">import</span> <span class="n">lammps</span>
-</pre></div>
-</div>
-<p>These are the methods defined by the lammps module.  If you look at
+below assumes you have first imported the "lammps" module in your
+Python script, as follows:
+</P>
+<PRE>from lammps import lammps 
+</PRE>
+<P>These are the methods defined by the lammps module.  If you look at
 the files src/library.cpp and src/library.h you will see that they
 correspond one-to-one with calls you can make to the LAMMPS library
-from a C++ or C or Fortran program.</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">lmp</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">()</span>           <span class="c"># create a LAMMPS object using the default liblammps.so library</span>
-<span class="n">lmp</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">(</span><span class="n">ptr</span><span class="o">=</span><span class="n">lmpptr</span><span class="p">)</span> <span class="c"># ditto, but use lmpptr as previously created LAMMPS object</span>
-<span class="n">lmp</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">(</span><span class="s">&quot;g++&quot;</span><span class="p">)</span>      <span class="c"># create a LAMMPS object using the liblammps_g++.so library</span>
-<span class="n">lmp</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">(</span><span class="s">&quot;&quot;</span><span class="p">,</span><span class="nb">list</span><span class="p">)</span>    <span class="c"># ditto, with command-line args, e.g. list = [&quot;-echo&quot;,&quot;screen&quot;]</span>
-<span class="n">lmp</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">(</span><span class="s">&quot;g++&quot;</span><span class="p">,</span><span class="nb">list</span><span class="p">)</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">lmp</span><span class="o">.</span><span class="n">close</span><span class="p">()</span>              <span class="c"># destroy a LAMMPS object</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">lmp</span><span class="o">.</span><span class="n">file</span><span class="p">(</span><span class="nb">file</span><span class="p">)</span>           <span class="c"># run an entire input script, file = &quot;in.lj&quot;</span>
-<span class="n">lmp</span><span class="o">.</span><span class="n">command</span><span class="p">(</span><span class="n">cmd</span><span class="p">)</span>         <span class="c"># invoke a single LAMMPS command, cmd = &quot;run 100&quot;</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">xlo</span> <span class="o">=</span> <span class="n">lmp</span><span class="o">.</span><span class="n">extract_global</span><span class="p">(</span><span class="n">name</span><span class="p">,</span><span class="nb">type</span><span class="p">)</span>  <span class="c"># extract a global quantity</span>
-                                     <span class="c"># name = &quot;boxxlo&quot;, &quot;nlocal&quot;, etc</span>
-                                  <span class="c"># type = 0 = int</span>
-                                  <span class="c">#        1 = double</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">coords</span> <span class="o">=</span> <span class="n">lmp</span><span class="o">.</span><span class="n">extract_atom</span><span class="p">(</span><span class="n">name</span><span class="p">,</span><span class="nb">type</span><span class="p">)</span>      <span class="c"># extract a per-atom quantity</span>
-                                          <span class="c"># name = &quot;x&quot;, &quot;type&quot;, etc</span>
-                                       <span class="c"># type = 0 = vector of ints</span>
-                                       <span class="c">#        1 = array of ints</span>
-                                       <span class="c">#        2 = vector of doubles</span>
-                                       <span class="c">#        3 = array of doubles</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">eng</span> <span class="o">=</span> <span class="n">lmp</span><span class="o">.</span><span class="n">extract_compute</span><span class="p">(</span><span class="nb">id</span><span class="p">,</span><span class="n">style</span><span class="p">,</span><span class="nb">type</span><span class="p">)</span>  <span class="c"># extract value(s) from a compute</span>
-<span class="n">v3</span> <span class="o">=</span> <span class="n">lmp</span><span class="o">.</span><span class="n">extract_fix</span><span class="p">(</span><span class="nb">id</span><span class="p">,</span><span class="n">style</span><span class="p">,</span><span class="nb">type</span><span class="p">,</span><span class="n">i</span><span class="p">,</span><span class="n">j</span><span class="p">)</span>   <span class="c"># extract value(s) from a fix</span>
-                                          <span class="c"># id = ID of compute or fix</span>
-                                       <span class="c"># style = 0 = global data</span>
-                                       <span class="c">#         1 = per-atom data</span>
-                                       <span class="c">#         2 = local data</span>
-                                       <span class="c"># type = 0 = scalar</span>
-                                       <span class="c">#        1 = vector</span>
-                                       <span class="c">#        2 = array</span>
-                                       <span class="c"># i,j = indices of value in global vector or array</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">var</span> <span class="o">=</span> <span class="n">lmp</span><span class="o">.</span><span class="n">extract_variable</span><span class="p">(</span><span class="n">name</span><span class="p">,</span><span class="n">group</span><span class="p">,</span><span class="n">flag</span><span class="p">)</span>  <span class="c"># extract value(s) from a variable</span>
-                                          <span class="c"># name = name of variable</span>
-                                          <span class="c"># group = group ID (ignored for equal-style variables)</span>
-                                          <span class="c"># flag = 0 = equal-style variable</span>
-                                          <span class="c">#        1 = atom-style variable</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">flag</span> <span class="o">=</span> <span class="n">lmp</span><span class="o">.</span><span class="n">set_variable</span><span class="p">(</span><span class="n">name</span><span class="p">,</span><span class="n">value</span><span class="p">)</span>       <span class="c"># set existing named string-style variable to value, flag = 0 if successful</span>
-<span class="n">natoms</span> <span class="o">=</span> <span class="n">lmp</span><span class="o">.</span><span class="n">get_natoms</span><span class="p">()</span>                 <span class="c"># total # of atoms as int</span>
-<span class="n">data</span> <span class="o">=</span> <span class="n">lmp</span><span class="o">.</span><span class="n">gather_atoms</span><span class="p">(</span><span class="n">name</span><span class="p">,</span><span class="nb">type</span><span class="p">,</span><span class="n">count</span><span class="p">)</span>  <span class="c"># return atom attribute of all atoms gathered into data, ordered by atom ID</span>
-                                          <span class="c"># name = &quot;x&quot;, &quot;charge&quot;, &quot;type&quot;, etc</span>
-                                          <span class="c"># count = # of per-atom values, 1 or 3, etc</span>
-<span class="n">lmp</span><span class="o">.</span><span class="n">scatter_atoms</span><span class="p">(</span><span class="n">name</span><span class="p">,</span><span class="nb">type</span><span class="p">,</span><span class="n">count</span><span class="p">,</span><span class="n">data</span><span class="p">)</span>   <span class="c"># scatter atom attribute of all atoms from data, ordered by atom ID</span>
-                                          <span class="c"># name = &quot;x&quot;, &quot;charge&quot;, &quot;type&quot;, etc</span>
-                                          <span class="c"># count = # of per-atom values, 1 or 3, etc</span>
-</pre></div>
-</div>
-<hr class="docutils" />
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Currently, the creation of a LAMMPS object from within
+from a C++ or C or Fortran program.
+</P>
+<PRE>lmp = lammps()           # create a LAMMPS object using the default liblammps.so library
+lmp = lammps(ptr=lmpptr) # ditto, but use lmpptr as previously created LAMMPS object
+lmp = lammps("g++")      # create a LAMMPS object using the liblammps_g++.so library
+lmp = lammps("",list)    # ditto, with command-line args, e.g. list = ["-echo","screen"]
+lmp = lammps("g++",list) 
+</PRE>
+<PRE>lmp.close()              # destroy a LAMMPS object 
+</PRE>
+<PRE>lmp.file(file)           # run an entire input script, file = "in.lj"
+lmp.command(cmd)         # invoke a single LAMMPS command, cmd = "run 100" 
+</PRE>
+<PRE>xlo = lmp.extract_global(name,type)  # extract a global quantity
+                                     # name = "boxxlo", "nlocal", etc
+				     # type = 0 = int
+				     #        1 = double 
+</PRE>
+<PRE>coords = lmp.extract_atom(name,type)      # extract a per-atom quantity
+                                          # name = "x", "type", etc
+				          # type = 0 = vector of ints
+				          #        1 = array of ints
+				          #        2 = vector of doubles
+				          #        3 = array of doubles 
+</PRE>
+<PRE>eng = lmp.extract_compute(id,style,type)  # extract value(s) from a compute
+v3 = lmp.extract_fix(id,style,type,i,j)   # extract value(s) from a fix
+                                          # id = ID of compute or fix
+					  # style = 0 = global data
+					  #	    1 = per-atom data
+					  #         2 = local data
+					  # type = 0 = scalar
+					  #	   1 = vector
+					  #        2 = array
+					  # i,j = indices of value in global vector or array 
+</PRE>
+<PRE>var = lmp.extract_variable(name,group,flag)  # extract value(s) from a variable
+	                                     # name = name of variable
+					     # group = group ID (ignored for equal-style variables)
+					     # flag = 0 = equal-style variable
+					     #        1 = atom-style variable 
+</PRE>
+<PRE>flag = lmp.set_variable(name,value)       # set existing named string-style variable to value, flag = 0 if successful
+natoms = lmp.get_natoms()                 # total # of atoms as int
+data = lmp.gather_atoms(name,type,count)  # return atom attribute of all atoms gathered into data, ordered by atom ID
+                                          # name = "x", "charge", "type", etc
+                                          # count = # of per-atom values, 1 or 3, etc
+lmp.scatter_atoms(name,type,count,data)   # scatter atom attribute of all atoms from data, ordered by atom ID
+                                          # name = "x", "charge", "type", etc
+                                          # count = # of per-atom values, 1 or 3, etc 
+</PRE>
+<HR>
+
+<P>IMPORTANT NOTE: Currently, the creation of a LAMMPS object from within
 lammps.py does not take an MPI communicator as an argument.  There
 should be a way to do this, so that the LAMMPS instance runs on a
-subset of processors if desired, but I don&#8217;t know how to do it from
+subset of processors if desired, but I don't know how to do it from
 Pypar.  So for now, it runs with MPI_COMM_WORLD, which is all the
 processors.  If someone figures out how to do this with one or more of
 the Python wrappers for MPI, like Pypar, please let us know and we
-will amend these doc pages.</p>
-</div>
-<p>The lines</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="kn">from</span> <span class="nn">lammps</span> <span class="kn">import</span> <span class="n">lammps</span>
-<span class="n">lmp</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">()</span>
-</pre></div>
-</div>
-<p>create an instance of LAMMPS, wrapped in a Python class by the lammps
+will amend these doc pages.
+</P>
+<P>The lines
+</P>
+<PRE>from lammps import lammps
+lmp = lammps() 
+</PRE>
+<P>create an instance of LAMMPS, wrapped in a Python class by the lammps
 Python module, and return an instance of the Python class as lmp.  It
-is used to make all subequent calls to the LAMMPS library.</p>
-<p>Additional arguments can be used to tell Python the name of the shared
+is used to make all subequent calls to the LAMMPS library.
+</P>
+<P>Additional arguments can be used to tell Python the name of the shared
 library to load or to pass arguments to the LAMMPS instance, the same
-as if LAMMPS were launched from a command-line prompt.</p>
-<p>If the ptr argument is set like this:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">lmp</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">(</span><span class="n">ptr</span><span class="o">=</span><span class="n">lmpptr</span><span class="p">)</span>
-</pre></div>
-</div>
-<p>then lmpptr must be an argument passed to Python via the LAMMPS
-<a class="reference internal" href="python.html"><em>python</em></a> command, when it is used to define a Python
+as if LAMMPS were launched from a command-line prompt.
+</P>
+<P>If the ptr argument is set like this:
+</P>
+<PRE>lmp = lammps(ptr=lmpptr) 
+</PRE>
+<P>then lmpptr must be an argument passed to Python via the LAMMPS
+<A HREF = "python.html">python</A> command, when it is used to define a Python
 function that is invoked by the LAMMPS input script.  This mode of
 using Python with LAMMPS is described above in 11.2.  The variable
 lmpptr refers to the instance of LAMMPS that called the embedded
 Python interpreter.  Using it as an argument to lammps() allows the
-returned Python class instance &#8220;lmp&#8221; to make calls to that instance of
-LAMMPS.  See the <a class="reference internal" href="python.html"><em>python</em></a> command doc page for examples
-using this syntax.</p>
-<p>Note that you can create multiple LAMMPS objects in your Python
-script, and coordinate and run multiple simulations, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="kn">from</span> <span class="nn">lammps</span> <span class="kn">import</span> <span class="n">lammps</span>
-<span class="n">lmp1</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">()</span>
-<span class="n">lmp2</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">()</span>
-<span class="n">lmp1</span><span class="o">.</span><span class="n">file</span><span class="p">(</span><span class="s">&quot;in.file1&quot;</span><span class="p">)</span>
-<span class="n">lmp2</span><span class="o">.</span><span class="n">file</span><span class="p">(</span><span class="s">&quot;in.file2&quot;</span><span class="p">)</span>
-</pre></div>
-</div>
-<p>The file() and command() methods allow an input script or single
-commands to be invoked.</p>
-<p>The extract_global(), extract_atom(), extract_compute(),
+returned Python class instance "lmp" to make calls to that instance of
+LAMMPS.  See the <A HREF = "python.html">python</A> command doc page for examples
+using this syntax.
+</P>
+<P>Note that you can create multiple LAMMPS objects in your Python
+script, and coordinate and run multiple simulations, e.g.
+</P>
+<PRE>from lammps import lammps
+lmp1 = lammps()
+lmp2 = lammps()
+lmp1.file("in.file1")
+lmp2.file("in.file2") 
+</PRE>
+<P>The file() and command() methods allow an input script or single
+commands to be invoked.
+</P>
+<P>The extract_global(), extract_atom(), extract_compute(),
 extract_fix(), and extract_variable() methods return values or
-pointers to data structures internal to LAMMPS.</p>
-<p>For extract_global() see the src/library.cpp file for the list of
+pointers to data structures internal to LAMMPS.
+</P>
+<P>For extract_global() see the src/library.cpp file for the list of
 valid names.  New names could easily be added.  A double or integer is
 returned.  You need to specify the appropriate data type via the type
-argument.</p>
-<p>For extract_atom(), a pointer to internal LAMMPS atom-based data is
+argument.
+</P>
+<P>For extract_atom(), a pointer to internal LAMMPS atom-based data is
 returned, which you can use via normal Python subscripting.  See the
 extract() method in the src/atom.cpp file for a list of valid names.
 Again, new names could easily be added.  A pointer to a vector of
-doubles or integers, or a pointer to an array of doubles (double <a href="#id2"><span class="problematic" id="id3">**</span></a>)
-or integers (int <a href="#id4"><span class="problematic" id="id5">**</span></a>) is returned.  You need to specify the appropriate
-data type via the type argument.</p>
-<p>For extract_compute() and extract_fix(), the global, per-atom, or
+doubles or integers, or a pointer to an array of doubles (double **)
+or integers (int **) is returned.  You need to specify the appropriate
+data type via the type argument.
+</P>
+<P>For extract_compute() and extract_fix(), the global, per-atom, or
 local data calulated by the compute or fix can be accessed.  What is
 returned depends on whether the compute or fix calculates a scalar or
 vector or array.  For a scalar, a single double value is returned.  If
@@ -718,27 +621,33 @@ subscripting.  The one exception is that for a fix that calculates a
 global vector or array, a single double value from the vector or array
 is returned, indexed by I (vector) or I and J (array).  I,J are
 zero-based indices.  The I,J arguments can be left out if not needed.
-See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> of the manual for a
+See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A> of the manual for a
 discussion of global, per-atom, and local data, and of scalar, vector,
 and array data types.  See the doc pages for individual
-<a class="reference internal" href="compute.html"><em>computes</em></a> and <a class="reference internal" href="fix.html"><em>fixes</em></a> for a description of what
-they calculate and store.</p>
-<p>For extract_variable(), an <a class="reference internal" href="variable.html"><em>equal-style or atom-style variable</em></a> is evaluated and its result returned.</p>
-<p>For equal-style variables a single double value is returned and the
+<A HREF = "compute.html">computes</A> and <A HREF = "fix.html">fixes</A> for a description of what
+they calculate and store.
+</P>
+<P>For extract_variable(), an <A HREF = "variable.html">equal-style or atom-style
+variable</A> is evaluated and its result returned.
+</P>
+<P>For equal-style variables a single double value is returned and the
 group argument is ignored.  For atom-style variables, a vector of
 doubles is returned, one value per atom, which you can use via normal
 Python subscripting. The values will be zero for atoms not in the
-specified group.</p>
-<p>The get_natoms() method returns the total number of atoms in the
-simulation, as an int.</p>
-<p>The gather_atoms() method returns a ctypes vector of ints or doubles
+specified group.
+</P>
+<P>The get_natoms() method returns the total number of atoms in the
+simulation, as an int.
+</P>
+<P>The gather_atoms() method returns a ctypes vector of ints or doubles
 as specified by type, of length count*natoms, for the property of all
 the atoms in the simulation specified by name, ordered by count and
 then by atom ID.  The vector can be used via normal Python
 subscripting.  If atom IDs are not consecutively ordered within
-LAMMPS, a None is returned as indication of an error.</p>
-<p>Note that the data structure gather_atoms(&#8220;x&#8221;) returns is different
-from the data structure returned by extract_atom(&#8220;x&#8221;) in four ways.
+LAMMPS, a None is returned as indication of an error.
+</P>
+<P>Note that the data structure gather_atoms("x") returns is different
+from the data structure returned by extract_atom("x") in four ways.
 (1) Gather_atoms() returns a vector which you index as x[i];
 extract_atom() returns an array which you index as x[i][j].  (2)
 Gather_atoms() orders the atoms by atom ID while extract_atom() does
@@ -750,19 +659,22 @@ returns an array that effectively points directly to the internal
 data.  This means you can change values inside LAMMPS from Python by
 assigning a new values to the extract_atom() array.  To do this with
 the gather_atoms() vector, you need to change values in the vector,
-then invoke the scatter_atoms() method.</p>
-<p>The scatter_atoms() method takes a vector of ints or doubles as
+then invoke the scatter_atoms() method.
+</P>
+<P>The scatter_atoms() method takes a vector of ints or doubles as
 specified by type, of length count*natoms, for the property of all the
 atoms in the simulation specified by name, ordered by bount and then
 by atom ID.  It uses the vector of data to overwrite the corresponding
 properties for each atom inside LAMMPS.  This requires LAMMPS to have
-its &#8220;map&#8221; option enabled; see the <a class="reference internal" href="atom_modify.html"><em>atom_modify</em></a>
+its "map" option enabled; see the <A HREF = "atom_modify.html">atom_modify</A>
 command for details.  If it is not, or if atom IDs are not
-consecutively ordered, no coordinates are reset.</p>
-<p>The array of coordinates passed to scatter_atoms() must be a ctypes
+consecutively ordered, no coordinates are reset.
+</P>
+<P>The array of coordinates passed to scatter_atoms() must be a ctypes
 vector of ints or doubles, allocated and initialized something like
-this:</p>
-<div class="highlight-python"><div class="highlight"><pre>from ctypes import *
+this:
+</P>
+<PRE>from ctypes import *
 natoms = lmp.get_natoms()
 n3 = 3*natoms
 x = (n3*c_double)()
@@ -772,206 +684,109 @@ x[2] = z coord of atom with ID 1
 x[3] = x coord of atom with ID 2
 ...
 x[n3-1] = z coord of atom with ID natoms
-lmp.scatter_coords(&quot;x&quot;,1,3,x)
-</pre></div>
-</div>
-<p>Alternatively, you can just change values in the vector returned by
-gather_atoms(&#8220;x&#8221;,1,3), since it is a ctypes vector of doubles.</p>
-<hr class="docutils" />
-<p>As noted above, these Python class methods correspond one-to-one with
+lmp.scatter_coords("x",1,3,x) 
+</PRE>
+<P>Alternatively, you can just change values in the vector returned by
+gather_atoms("x",1,3), since it is a ctypes vector of doubles.
+</P>
+<HR>
+
+<P>As noted above, these Python class methods correspond one-to-one with
 the functions in the LAMMPS library interface in src/library.cpp and
 library.h.  This means you can extend the Python wrapper via the
-following steps:</p>
-<ul class="simple">
-<li>Add a new interface function to src/library.cpp and
-src/library.h.</li>
-<li>Rebuild LAMMPS as a shared library.</li>
-<li>Add a wrapper method to python/lammps.py for this interface
-function.</li>
-<li>You should now be able to invoke the new interface function from a
-Python script.  Isn&#8217;t ctypes amazing?</li>
-</ul>
-</div>
-<div class="section" id="example-python-scripts-that-use-lammps">
-<span id="py-8"></span><h2>11.8. Example Python scripts that use LAMMPS<a class="headerlink" href="#example-python-scripts-that-use-lammps" title="Permalink to this headline">¶</a></h2>
-<p>These are the Python scripts included as demos in the python/examples
+following steps:
+</P>
+<UL><LI>Add a new interface function to src/library.cpp and
+src/library.h. 
+
+<LI>Rebuild LAMMPS as a shared library. 
+
+<LI>Add a wrapper method to python/lammps.py for this interface
+function. 
+
+<LI>You should now be able to invoke the new interface function from a
+Python script.  Isn't ctypes amazing? 
+</UL>
+<HR>
+
+<HR>
+
+<A NAME = "py_8"></A><H4>11.8 Example Python scripts that use LAMMPS 
+</H4>
+<P>These are the Python scripts included as demos in the python/examples
 directory of the LAMMPS distribution, to illustrate the kinds of
 things that are possible when Python wraps LAMMPS.  If you create your
 own scripts, send them to us and we can include them in the LAMMPS
-distribution.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="27%" />
-<col width="73%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>trivial.py</td>
-<td>read/run a LAMMPS input script thru Python</td>
-</tr>
-<tr class="row-even"><td>demo.py</td>
-<td>invoke various LAMMPS library interface routines</td>
-</tr>
-<tr class="row-odd"><td>simple.py</td>
-<td>mimic operation of couple/simple/simple.cpp in Python</td>
-</tr>
-<tr class="row-even"><td>gui.py</td>
-<td>GUI go/stop/temperature-slider to control LAMMPS</td>
-</tr>
-<tr class="row-odd"><td>plot.py</td>
-<td>real-time temeperature plot with GnuPlot via Pizza.py</td>
-</tr>
-<tr class="row-even"><td>viz_tool.py</td>
-<td>real-time viz via some viz package</td>
-</tr>
-<tr class="row-odd"><td>vizplotgui_tool.py</td>
-<td>combination of viz_tool.py and plot.py and gui.py</td>
-</tr>
-</tbody>
-</table>
-<hr class="docutils" />
-<p>For the viz_tool.py and vizplotgui_tool.py commands, replace &#8220;tool&#8221;
-with &#8220;gl&#8221; or &#8220;atomeye&#8221; or &#8220;pymol&#8221; or &#8220;vmd&#8221;, depending on what
-visualization package you have installed.</p>
-<p>Note that for GL, you need to be able to run the Pizza.py GL tool,
-which is included in the pizza sub-directory.  See the <a class="reference external" href="http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py doc pages</a> for more info:</p>
-<p>Note that for AtomEye, you need version 3, and there is a line in the
+distribution.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >trivial.py</TD><TD > read/run a LAMMPS input script thru Python</TD></TR>
+<TR><TD >demo.py</TD><TD > invoke various LAMMPS library interface routines</TD></TR>
+<TR><TD >simple.py</TD><TD > mimic operation of couple/simple/simple.cpp in Python</TD></TR>
+<TR><TD >gui.py</TD><TD > GUI go/stop/temperature-slider to control LAMMPS</TD></TR>
+<TR><TD >plot.py</TD><TD > real-time temeperature plot with GnuPlot via Pizza.py</TD></TR>
+<TR><TD >viz_tool.py</TD><TD > real-time viz via some viz package</TD></TR>
+<TR><TD >vizplotgui_tool.py</TD><TD > combination of viz_tool.py and plot.py and gui.py 
+</TD></TR></TABLE></DIV>
+
+<HR>
+
+<P>For the viz_tool.py and vizplotgui_tool.py commands, replace "tool"
+with "gl" or "atomeye" or "pymol" or "vmd", depending on what
+visualization package you have installed. 
+</P>
+<P>Note that for GL, you need to be able to run the Pizza.py GL tool,
+which is included in the pizza sub-directory.  See the <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py doc
+pages</A> for more info:
+</P>
+
+
+<P>Note that for AtomEye, you need version 3, and there is a line in the
 scripts that specifies the path and name of the executable.  See the
-AtomEye WWW pages <a class="reference external" href="http://mt.seas.upenn.edu/Archive/Graphics/A">here</a> or <a class="reference external" href="http://mt.seas.upenn.edu/Archive/Graphics/A3/A3.html">here</a> for more details:</p>
-<div class="highlight-python"><div class="highlight"><pre>http://mt.seas.upenn.edu/Archive/Graphics/A
-http://mt.seas.upenn.edu/Archive/Graphics/A3/A3.html
-</pre></div>
-</div>
-<p>The latter link is to AtomEye 3 which has the scriping
-capability needed by these Python scripts.</p>
-<p>Note that for PyMol, you need to have built and installed the
+AtomEye WWW pages <A HREF = "http://mt.seas.upenn.edu/Archive/Graphics/A">here</A> or <A HREF = "http://mt.seas.upenn.edu/Archive/Graphics/A3/A3.html">here</A> for more details:
+</P>
+<PRE>http://mt.seas.upenn.edu/Archive/Graphics/A
+http://mt.seas.upenn.edu/Archive/Graphics/A3/A3.html 
+</PRE>
+
+
+
+
+<P>The latter link is to AtomEye 3 which has the scriping
+capability needed by these Python scripts.
+</P>
+<P>Note that for PyMol, you need to have built and installed the
 open-source version of PyMol in your Python, so that you can import it
-from a Python script.  See the PyMol WWW pages <a class="reference external" href="http://www.pymol.org">here</a> or
-<a class="reference external" href="http://sourceforge.net/scm/?type=svn&amp;group_id=4546">here</a> for more details:</p>
-<div class="highlight-python"><div class="highlight"><pre>http://www.pymol.org
-http://sourceforge.net/scm/?type=svn&amp;group_id=4546
-</pre></div>
-</div>
-<p>The latter link is to the open-source version.</p>
-<p>Note that for VMD, you need a fairly current version (1.8.7 works for
+from a Python script.  See the PyMol WWW pages <A HREF = "http://www.pymol.org">here</A> or
+<A HREF = "http://sourceforge.net/scm/?type=svn&group_id=4546">here</A> for more details:
+</P>
+<PRE>http://www.pymol.org
+http://sourceforge.net/scm/?type=svn&group_id=4546 
+</PRE>
+
+
+
+
+<P>The latter link is to the open-source version.
+</P>
+<P>Note that for VMD, you need a fairly current version (1.8.7 works for
 me) and there are some lines in the pizza/vmd.py script for 4 PIZZA
-variables that have to match the VMD installation on your system.</p>
-<hr class="docutils" />
-<p>See the python/README file for instructions on how to run them and the
-source code for individual scripts for comments about what they do.</p>
-<p>Here are screenshots of the vizplotgui_tool.py script in action for
-different visualization package options.  Click to see larger images:</p>
-<a data-lightbox="group-default"
-                   href="_images/screenshot_gl.jpg"
-                   class=""
-                   title=""
-                   data-title=""
-                   ><img src="_images/screenshot_gl.jpg"
-                    class=""
-                    width="25%"
-                    height="auto"
-                    alt=""/>
-                    </a><a data-lightbox="group-default"
-                   href="_images/screenshot_atomeye.jpg"
-                   class=""
-                   title=""
-                   data-title=""
-                   ><img src="_images/screenshot_atomeye.jpg"
-                    class=""
-                    width="25%"
-                    height="auto"
-                    alt=""/>
-                    </a><a data-lightbox="group-default"
-                   href="_images/screenshot_pymol.jpg"
-                   class=""
-                   title=""
-                   data-title=""
-                   ><img src="_images/screenshot_pymol.jpg"
-                    class=""
-                    width="25%"
-                    height="auto"
-                    alt=""/>
-                    </a><a data-lightbox="group-default"
-                   href="_images/screenshot_vmd.jpg"
-                   class=""
-                   title=""
-                   data-title=""
-                   ><img src="_images/screenshot_vmd.jpg"
-                    class=""
-                    width="25%"
-                    height="auto"
-                    alt=""/>
-                    </a></div>
-</div>
+variables that have to match the VMD installation on your system.
+</P>
+<HR>
 
+<P>See the python/README file for instructions on how to run them and the
+source code for individual scripts for comments about what they do.
+</P>
+<P>Here are screenshots of the vizplotgui_tool.py script in action for
+different visualization package options.  Click to see larger images:
+</P>
+<A HREF = "JPG/screenshot_gl.jpg"><IMG SRC = "JPG/screenshot_gl_small.jpg"></A>
 
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+<CENTER><A HREF = "Section_intro.html">Previous Section</A> - <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> - <A HREF = "Section_commands.html">Next Section</A> 
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-<li class="toctree-l2"><a class="reference internal" href="#what-s-in-the-lammps-distribution">2.1. What&#8217;s in the LAMMPS distribution</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#making-lammps">2.2. Making LAMMPS</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#making-lammps-with-optional-packages">2.3. Making LAMMPS with optional packages</a></li>
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-<li class="toctree-l3"><a class="reference internal" href="#static-library">2.5.1. <strong>Static library:</strong></a></li>
-<li class="toctree-l3"><a class="reference internal" href="#shared-library">2.5.2. <strong>Shared library:</strong></a></li>
-<li class="toctree-l3"><a class="reference internal" href="#additional-requirement-for-using-a-shared-library">2.5.3. <strong>Additional requirement for using a shared library:</strong></a></li>
-<li class="toctree-l3"><a class="reference internal" href="#calling-the-lammps-library">2.5.4. <strong>Calling the LAMMPS library:</strong></a></li>
-</ul>
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-<li class="toctree-l2"><a class="reference internal" href="#command-line-options">2.7. Command-line options</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#lammps-screen-output">2.8. LAMMPS screen output</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#tips-for-users-of-previous-lammps-versions">2.9. Tips for users of previous LAMMPS versions</a></li>
-</ul>
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-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-            
-  <div class="section" id="getting-started">
-<h1>2. Getting Started<a class="headerlink" href="#getting-started" title="Permalink to this headline">¶</a></h1>
-<p>This section describes how to build and run LAMMPS, for both new and
-experienced users.</p>
-<div class="line-block">
-<div class="line">2.1 <a class="reference internal" href="#start-1"><span>What&#8217;s in the LAMMPS distribution</span></a></div>
-<div class="line">2.2 <a class="reference internal" href="#start-2"><span>Making LAMMPS</span></a></div>
-<div class="line">2.3 <a class="reference internal" href="#start-3"><span>Making LAMMPS with optional packages</span></a></div>
-<div class="line">2.4 <a class="reference internal" href="#start-4"><span>Building LAMMPS via the Make.py script</span></a></div>
-<div class="line">2.5 <a class="reference internal" href="#start-5"><span>Building LAMMPS as a library</span></a></div>
-<div class="line">2.6 <a class="reference internal" href="#start-6"><span>Running LAMMPS</span></a></div>
-<div class="line">2.7 <a class="reference internal" href="#start-7"><span>Command-line options</span></a></div>
-<div class="line">2.8 <a class="reference internal" href="#start-8"><span>Screen output</span></a></div>
-<div class="line">2.9 <a class="reference internal" href="#start-9"><span>Tips for users of previous versions</span></a></div>
-<div class="line"><br /></div>
-</div>
-<div class="section" id="what-s-in-the-lammps-distribution">
-<span id="start-1"></span><h2>2.1. What&#8217;s in the LAMMPS distribution<a class="headerlink" href="#what-s-in-the-lammps-distribution" title="Permalink to this headline">¶</a></h2>
-<p>When you download a LAMMPS tarball you will need to unzip and untar
+
+
+<HR>
+
+<H3>2. Getting Started 
+</H3>
+<P>This section describes how to build and run LAMMPS, for both new and
+experienced users.
+</P>
+2.1 <A HREF = "#start_1">What's in the LAMMPS distribution</A><BR>
+2.2 <A HREF = "#start_2">Making LAMMPS</A><BR>
+2.3 <A HREF = "#start_3">Making LAMMPS with optional packages</A><BR>
+2.4 <A HREF = "#start_4">Building LAMMPS via the Make.py script</A><BR>
+2.5 <A HREF = "#start_5">Building LAMMPS as a library</A><BR>
+2.6 <A HREF = "#start_6">Running LAMMPS</A><BR>
+2.7 <A HREF = "#start_7">Command-line options</A><BR>
+2.8 <A HREF = "#start_8">Screen output</A><BR>
+2.9 <A HREF = "#start_9">Tips for users of previous versions</A> <BR>
+
+<HR>
+
+<HR>
+
+<H4><A NAME = "start_1"></A>2.1 What's in the LAMMPS distribution 
+</H4>
+<P>When you download a LAMMPS tarball you will need to unzip and untar
 the downloaded file with the following commands, after placing the
-tarball in an appropriate directory.</p>
-<div class="highlight-python"><div class="highlight"><pre>gunzip lammps*.tar.gz
-tar xvf lammps*.tar
-</pre></div>
-</div>
-<p>This will create a LAMMPS directory containing two files and several
-sub-directories:</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="21%" />
-<col width="79%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>README</td>
-<td>text file</td>
-</tr>
-<tr class="row-even"><td>LICENSE</td>
-<td>the GNU General Public License (GPL)</td>
-</tr>
-<tr class="row-odd"><td>bench</td>
-<td>benchmark problems</td>
-</tr>
-<tr class="row-even"><td>doc</td>
-<td>documentation</td>
-</tr>
-<tr class="row-odd"><td>examples</td>
-<td>simple test problems</td>
-</tr>
-<tr class="row-even"><td>potentials</td>
-<td>embedded atom method (EAM) potential files</td>
-</tr>
-<tr class="row-odd"><td>src</td>
-<td>source files</td>
-</tr>
-<tr class="row-even"><td>tools</td>
-<td>pre- and post-processing tools</td>
-</tr>
-</tbody>
-</table>
-<p>Note that the <a class="reference external" href="download">download page</a> also has links to download
+tarball in an appropriate directory.
+</P>
+<PRE>gunzip lammps*.tar.gz 
+tar xvf lammps*.tar 
+</PRE>
+<P>This will create a LAMMPS directory containing two files and several
+sub-directories:
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >README</TD><TD > text file</TD></TR>
+<TR><TD >LICENSE</TD><TD > the GNU General Public License (GPL)</TD></TR>
+<TR><TD >bench</TD><TD > benchmark problems</TD></TR>
+<TR><TD >doc</TD><TD > documentation</TD></TR>
+<TR><TD >examples</TD><TD > simple test problems</TD></TR>
+<TR><TD >potentials</TD><TD > embedded atom method (EAM) potential files</TD></TR>
+<TR><TD >src</TD><TD > source files</TD></TR>
+<TR><TD >tools</TD><TD > pre- and post-processing tools 
+</TD></TR></TABLE></DIV>
+
+<P>Note that the <A HREF = "download">download page</A> also has links to download
 Windows exectubles and installers, as well as pre-built executables
 for a few specific Linux distributions.  It also has instructions for
 how to download/install LAMMPS for Macs (via Homebrew), and to
 download and update LAMMPS from SVN and Git repositories, which gives
-you the same files that are in the download tarball.</p>
-<p>The Windows and Linux executables for serial or parallel only include
-certain packages and bug-fixes/upgrades listed on <a class="reference external" href="http://lammps.sandia.gov/bug.html">this page</a> up to a certain date, as
+you the same files that are in the download tarball.
+</P>
+<P>The Windows and Linux executables for serial or parallel only include
+certain packages and bug-fixes/upgrades listed on <A HREF = "http://lammps.sandia.gov/bug.html">this
+page</A> up to a certain date, as
 stated on the download page.  If you want an executable with
-non-included packages or that is more current, then you&#8217;ll need to
-build LAMMPS yourself, as discussed in the next section.</p>
-<p>Skip to the <a class="reference internal" href="#start-6"><span>Running LAMMPS</span></a> sections for info on how to
-launch a LAMMPS Windows executable on a Windows box.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="making-lammps">
-<span id="start-2"></span><h2>2.2. Making LAMMPS<a class="headerlink" href="#making-lammps" title="Permalink to this headline">¶</a></h2>
-<p>This section has the following sub-sections:</p>
-<ul class="simple">
-<li><a class="reference internal" href="#start-2-1"><span>Read this first</span></a></li>
-<li><a class="reference internal" href="#start-2-2"><span>Steps to build a LAMMPS executable</span></a></li>
-<li><a class="reference internal" href="#start-2-3"><span>Common errors that can occur when making LAMMPS</span></a></li>
-<li><a class="reference internal" href="#start-2-4"><span>Additional build tips</span></a></li>
-<li><a class="reference internal" href="#start-2-5"><span>Building for a Mac</span></a></li>
-<li><a class="reference internal" href="#start-2-6"><span>Building for Windows</span></a></li>
-</ul>
-<hr class="docutils" />
-<p id="start-2-1"><strong>*Read this first:*</strong></p>
-<p>If you want to avoid building LAMMPS yourself, read the preceeding
+non-included packages or that is more current, then you'll need to
+build LAMMPS yourself, as discussed in the next section.
+</P>
+<P>Skip to the <A HREF = "#start_6">Running LAMMPS</A> sections for info on how to
+launch a LAMMPS Windows executable on a Windows box.
+</P>
+<HR>
+
+<H4><A NAME = "start_2"></A>2.2 Making LAMMPS 
+</H4>
+<P>This section has the following sub-sections:
+</P>
+<UL><LI><A HREF = "#start_2_1">Read this first</A>
+<LI><A HREF = "#start_2_2">Steps to build a LAMMPS executable</A>
+<LI><A HREF = "#start_2_3">Common errors that can occur when making LAMMPS</A>
+<LI><A HREF = "#start_2_4">Additional build tips</A>
+<LI><A HREF = "#start_2_5">Building for a Mac</A>
+<LI><A HREF = "#start_2_6">Building for Windows</A> 
+</UL>
+<HR>
+
+<A NAME = "start_2_1"></A><B><I>Read this first:</I></B> 
+
+<P>If you want to avoid building LAMMPS yourself, read the preceeding
 section about options available for downloading and installing
-executables.  Details are discussed on the <a class="reference external" href="download">download</a> page.</p>
-<p>Building LAMMPS can be simple or not-so-simple.  If all you need are
+executables.  Details are discussed on the <A HREF = "download">download</A> page.
+</P>
+<P>Building LAMMPS can be simple or not-so-simple.  If all you need are
 the default packages installed in LAMMPS, and MPI is already installed
 on your machine, or you just want to run LAMMPS in serial, then you
 can typically use the Makefile.mpi or Makefile.serial files in
-src/MAKE by typing one of these lines (from the src dir):</p>
-<div class="highlight-python"><div class="highlight"><pre>make mpi
-make serial
-</pre></div>
-</div>
-<p>Note that on a facility supercomputer, there are often &#8220;modules&#8221;
+src/MAKE by typing one of these lines (from the src dir):
+</P>
+<PRE>make mpi
+make serial 
+</PRE>
+<P>Note that on a facility supercomputer, there are often "modules"
 loaded in your environment that provide the compilers and MPI you
-should use.  In this case, the &#8220;mpicxx&#8221; compile/link command in
-Makefile.mpi should just work by accessing those modules.</p>
-<p>It may be the case that one of the other Makefile.machine files in the
-src/MAKE sub-directories is a better match to your system (type &#8220;make&#8221;
-to see a list), you can use it as-is by typing (for example):</p>
-<div class="highlight-python"><div class="highlight"><pre>make stampede
-</pre></div>
-</div>
-<p>If any of these builds (with an existing Makefile.machine) works on
-your system, then you&#8217;re done!</p>
-<p>If you want to do one of the following:</p>
-<ul class="simple">
-<li>use optional LAMMPS features that require additional libraries</li>
-<li>use optional packages that require additional libraries</li>
-<li>use optional accelerator packages that require special compiler/linker settings</li>
-<li>run on a specialized platform that has its own compilers, settings, or other libs to use</li>
-</ul>
-<p>then building LAMMPS is more complicated.  You may need to find where
+should use.  In this case, the "mpicxx" compile/link command in
+Makefile.mpi should just work by accessing those modules.
+</P>
+<P>It may be the case that one of the other Makefile.machine files in the
+src/MAKE sub-directories is a better match to your system (type "make"
+to see a list), you can use it as-is by typing (for example):
+</P>
+<PRE>make stampede 
+</PRE>
+<P>If any of these builds (with an existing Makefile.machine) works on
+your system, then you're done!
+</P>
+<P>If you want to do one of the following:
+</P>
+<UL><LI>use optional LAMMPS features that require additional libraries
+<LI>use optional packages that require additional libraries
+<LI>use optional accelerator packages that require special compiler/linker settings
+<LI>run on a specialized platform that has its own compilers, settings, or other libs to use 
+</UL>
+<P>then building LAMMPS is more complicated.  You may need to find where
 auxiliary libraries exist on your machine or install them if they
-don&#8217;t.  You may need to build additional libraries that are part of
+don't.  You may need to build additional libraries that are part of
 the LAMMPS package, before building LAMMPS.  You may need to edit a
-Makefile.machine file to make it compatible with your system.</p>
-<p>Note that there is a Make.py tool in the src directory that automates
+Makefile.machine file to make it compatible with your system.
+</P>
+<P>Note that there is a Make.py tool in the src directory that automates
 several of these steps, but you still have to know what you are doing.
-<a class="reference internal" href="#start-4"><span>Section 2.4</span></a> below describes the tool.  It is a convenient
+<A HREF = "#start_4">Section 2.4</A> below describes the tool.  It is a convenient
 way to work with installing/un-installing various packages, the
 Makefile.machine changes required by some packages, and the auxiliary
-libraries some of them use.</p>
-<p>Please read the following sections carefully.  If you are not
+libraries some of them use.
+</P>
+<P>Please read the following sections carefully.  If you are not
 comfortable with makefiles, or building codes on a Unix platform, or
 running an MPI job on your machine, please find a local expert to help
 you.  Many compilation, linking, and run problems that users have are
-often not really LAMMPS issues - they are peculiar to the user&#8217;s
+often not really LAMMPS issues - they are peculiar to the user's
 system, compilers, libraries, etc.  Such questions are better answered
-by a local expert.</p>
-<p>If you have a build problem that you are convinced is a LAMMPS issue
+by a local expert.
+</P>
+<P>If you have a build problem that you are convinced is a LAMMPS issue
 (e.g. the compiler complains about a line of LAMMPS source code), then
-please post the issue to the <a class="reference external" href="http://lammps.sandia.gov/mail.html">LAMMPS mail list</a>.</p>
-<p>If you succeed in building LAMMPS on a new kind of machine, for which
-there isn&#8217;t a similar machine Makefile included in the
+please post the issue to the <A HREF = "http://lammps.sandia.gov/mail.html">LAMMPS mail
+list</A>.
+</P>
+<P>If you succeed in building LAMMPS on a new kind of machine, for which
+there isn't a similar machine Makefile included in the
 src/MAKE/MACHINES directory, then send it to the developers and we can
-include it in the LAMMPS distribution.</p>
-<hr class="docutils" />
-<p id="start-2-2"><strong>*Steps to build a LAMMPS executable:*</strong></p>
-<p><strong>Step 0</strong></p>
-<p>The src directory contains the C++ source and header files for LAMMPS.
+include it in the LAMMPS distribution.
+</P>
+<HR>
+
+<A NAME = "start_2_2"></A><B><I>Steps to build a LAMMPS executable:</I></B> 
+
+<P><B>Step 0</B>
+</P>
+<P>The src directory contains the C++ source and header files for LAMMPS.
 It also contains a top-level Makefile and a MAKE sub-directory with
 low-level Makefile.* files for many systems and machines.  See the
 src/MAKE/README file for a quick overview of what files are available
-and what sub-directories they are in.</p>
-<p>The src/MAKE dir has a few files that should work as-is on many
+and what sub-directories they are in.
+</P>
+<P>The src/MAKE dir has a few files that should work as-is on many
 platforms.  The src/MAKE/OPTIONS dir has more that invoke additional
 compiler, MPI, and other setting options commonly used by LAMMPS, to
 illustrate their syntax.  The src/MAKE/MACHINES dir has many more that
 have been tweaked or optimized for specific machines.  These files are
 all good starting points if you find you need to change them for your
 machine.  Put any file you edit into the src/MAKE/MINE directory and
-it will be never be touched by any LAMMPS updates.</p>
-<p>&gt;From within the src directory, type &#8220;make&#8221; or &#8220;gmake&#8221;.  You should see
+it will be never be touched by any LAMMPS updates.
+</P>
+<P>>From within the src directory, type "make" or "gmake".  You should see
 a list of available choices from src/MAKE and all of its
 sub-directories.  If one of those has the options you want or is the
-machine you want, you can type a command like:</p>
-<div class="highlight-python"><div class="highlight"><pre>make mpi
+machine you want, you can type a command like:
+</P>
+<PRE>make mpi
 or
 make serial_icc
 or
-gmake mac
-</pre></div>
-</div>
-<p>Note that the corresponding Makefile.machine can exist in src/MAKE or
+gmake mac 
+</PRE>
+<P>Note that the corresponding Makefile.machine can exist in src/MAKE or
 any of its sub-directories.  If a file with the same name appears in
 multiple places (not a good idea), the order they are used is as
 follows: src/MAKE/MINE, src/MAKE, src/MAKE/OPTIONS, src/MAKE/MACHINES.
 This gives preference to a file you have created/edited and put in
-src/MAKE/MINE.</p>
-<p>Note that on a multi-processor or multi-core platform you can launch a
-parallel make, by using the &#8220;-j&#8221; switch with the make command, which
-will build LAMMPS more quickly.</p>
-<p>If you get no errors and an executable like lmp_mpi or lmp_g++_serial
-or lmp_mac is produced, then you&#8217;re done; it&#8217;s your lucky day.</p>
-<p>Note that by default only a few of LAMMPS optional packages are
-installed.  To build LAMMPS with optional packages, see <a class="reference internal" href="#start-3"><span>this section</span></a> below.</p>
-<p><strong>Step 1</strong></p>
-<p>If Step 0 did not work, you will need to create a low-level Makefile
+src/MAKE/MINE.
+</P>
+<P>Note that on a multi-processor or multi-core platform you can launch a
+parallel make, by using the "-j" switch with the make command, which
+will build LAMMPS more quickly.
+</P>
+<P>If you get no errors and an executable like lmp_mpi or lmp_g++_serial
+or lmp_mac is produced, then you're done; it's your lucky day.
+</P>
+<P>Note that by default only a few of LAMMPS optional packages are
+installed.  To build LAMMPS with optional packages, see <A HREF = "#start_3">this
+section</A> below.
+</P>
+<P><B>Step 1</B>
+</P>
+<P>If Step 0 did not work, you will need to create a low-level Makefile
 for your machine, like Makefile.foo.  You should make a copy of an
 existing Makefile.* in src/MAKE or one of its sub-directories as a
 starting point.  The only portions of the file you need to edit are
-the first line, the &#8220;compiler/linker settings&#8221; section, and the
-&#8220;LAMMPS-specific settings&#8221; section.  When it works, put the edited
+the first line, the "compiler/linker settings" section, and the
+"LAMMPS-specific settings" section.  When it works, put the edited
 file in src/MAKE/MINE and it will not be altered by any future LAMMPS
-updates.</p>
-<p><strong>Step 2</strong></p>
-<p>Change the first line of Makefile.foo to list the word &#8220;foo&#8221; after the
-&#8220;#&#8221;, and whatever other options it will set.  This is the line you
-will see if you just type &#8220;make&#8221;.</p>
-<p><strong>Step 3</strong></p>
-<p>The &#8220;compiler/linker settings&#8221; section lists compiler and linker
+updates.
+</P>
+<P><B>Step 2</B>
+</P>
+<P>Change the first line of Makefile.foo to list the word "foo" after the
+"#", and whatever other options it will set.  This is the line you
+will see if you just type "make".
+</P>
+<P><B>Step 3</B>
+</P>
+<P>The "compiler/linker settings" section lists compiler and linker
 settings for your C++ compiler, including optimization flags.  You can
 use g++, the open-source GNU compiler, which is available on all Unix
 systems.  You can also use mpicxx which will typically be available if
 MPI is installed on your system, though you should check which actual
 compiler it wraps.  Vendor compilers often produce faster code.  On
 boxes with Intel CPUs, we suggest using the Intel icc compiler, which
-can be downloaded from <a class="reference external" href="http://www.intel.com/software/products/noncom">Intel&#8217;s compiler site</a>.</p>
-<p>If building a C++ code on your machine requires additional libraries,
+can be downloaded from <A HREF = "http://www.intel.com/software/products/noncom">Intel's compiler site</A>.
+</P>
+
+
+<P>If building a C++ code on your machine requires additional libraries,
 then you should list them as part of the LIB variable.  You should
-not need to do this if you use mpicxx.</p>
-<p>The DEPFLAGS setting is what triggers the C++ compiler to create a
+not need to do this if you use mpicxx.
+</P>
+<P>The DEPFLAGS setting is what triggers the C++ compiler to create a
 dependency list for a source file.  This speeds re-compilation when
-source (<em>.cpp) or header (</em>.h) files are edited.  Some compilers do
+source (*.cpp) or header (*.h) files are edited.  Some compilers do
 not support dependency file creation, or may use a different switch
-than -D.  GNU g++ and Intel icc works with -D.  If your compiler can&#8217;t
-create dependency files, then you&#8217;ll need to create a Makefile.foo
+than -D.  GNU g++ and Intel icc works with -D.  If your compiler can't
+create dependency files, then you'll need to create a Makefile.foo
 patterned after Makefile.storm, which uses different rules that do not
 involve dependency files.  Note that when you build LAMMPS for the
-first time on a new platform, a long list of <a href="#id1"><span class="problematic" id="id2">*</span></a>.d files will be printed
+first time on a new platform, a long list of *.d files will be printed
 out rapidly.  This is not an error; it is the Makefile doing its
-normal creation of dependencies.</p>
-<p><strong>Step 4</strong></p>
-<p>The &#8220;system-specific settings&#8221; section has several parts.  Note that
+normal creation of dependencies.
+</P>
+<P><B>Step 4</B>
+</P>
+<P>The "system-specific settings" section has several parts.  Note that
 if you change any -D setting in this section, you should do a full
-re-compile, after typing &#8220;make clean&#8221; (which will describe different
-clean options).</p>
-<p>The LMP_INC variable is used to include options that turn on ifdefs
-within the LAMMPS code.  The options that are currently recogized are:</p>
-<ul class="simple">
-<li>-DLAMMPS_GZIP</li>
-<li>-DLAMMPS_JPEG</li>
-<li>-DLAMMPS_PNG</li>
-<li>-DLAMMPS_FFMPEG</li>
-<li>-DLAMMPS_MEMALIGN</li>
-<li>-DLAMMPS_XDR</li>
-<li>-DLAMMPS_SMALLBIG</li>
-<li>-DLAMMPS_BIGBIG</li>
-<li>-DLAMMPS_SMALLSMALL</li>
-<li>-DLAMMPS_LONGLONG_TO_LONG</li>
-<li>-DPACK_ARRAY</li>
-<li>-DPACK_POINTER</li>
-<li>-DPACK_MEMCPY</li>
-</ul>
-<p>The read_data and dump commands will read/write gzipped files if you
+re-compile, after typing "make clean" (which will describe different
+clean options).
+</P>
+<P>The LMP_INC variable is used to include options that turn on ifdefs
+within the LAMMPS code.  The options that are currently recogized are:
+</P>
+<UL><LI>-DLAMMPS_GZIP
+<LI>-DLAMMPS_JPEG
+<LI>-DLAMMPS_PNG
+<LI>-DLAMMPS_FFMPEG
+<LI>-DLAMMPS_MEMALIGN
+<LI>-DLAMMPS_XDR
+<LI>-DLAMMPS_SMALLBIG
+<LI>-DLAMMPS_BIGBIG
+<LI>-DLAMMPS_SMALLSMALL
+<LI>-DLAMMPS_LONGLONG_TO_LONG
+<LI>-DPACK_ARRAY
+<LI>-DPACK_POINTER
+<LI>-DPACK_MEMCPY 
+</UL>
+<P>The read_data and dump commands will read/write gzipped files if you
 compile with -DLAMMPS_GZIP.  It requires that your machine supports
-the &#8220;popen&#8221; function in the standard runtime library and that a gzip
-executable can be found by LAMMPS during a run.</p>
-<p>If you use -DLAMMPS_JPEG, the <a class="reference internal" href="dump_image.html"><em>dump image</em></a> command
+the "popen" function in the standard runtime library and that a gzip
+executable can be found by LAMMPS during a run.
+</P>
+<P>If you use -DLAMMPS_JPEG, the <A HREF = "dump_image.html">dump image</A> command
 will be able to write out JPEG image files. For JPEG files, you must
 also link LAMMPS with a JPEG library, as described below. If you use
--DLAMMPS_PNG, the <a class="reference internal" href="dump.html"><em>dump image</em></a> command will be able to write
+-DLAMMPS_PNG, the <A HREF = "dump.html">dump image</A> command will be able to write
 out PNG image files.  For PNG files, you must also link LAMMPS with a
 PNG library, as described below.  If neither of those two defines are
 used, LAMMPS will only be able to write out uncompressed PPM image
-files.</p>
-<p>If you use -DLAMMPS_FFMPEG, the <a class="reference internal" href="dump_image.html"><em>dump movie</em></a> command
+files.
+</P>
+<P>If you use -DLAMMPS_FFMPEG, the <A HREF = "dump_image.html">dump movie</A> command
 will be available to support on-the-fly generation of rendered movies
 the need to store intermediate image files. It requires that your
-machines supports the &#8220;popen&#8221; function in the standard runtime library
-and that an FFmpeg executable can be found by LAMMPS during the run.</p>
-<p>Using -DLAMMPS_MEMALIGN=&lt;bytes&gt; enables the use of the
+machines supports the "popen" function in the standard runtime library
+and that an FFmpeg executable can be found by LAMMPS during the run.
+</P>
+<P>Using -DLAMMPS_MEMALIGN=<bytes> enables the use of the
 posix_memalign() call instead of malloc() when large chunks or memory
 are allocated by LAMMPS.  This can help to make more efficient use of
 vector instructions of modern CPUS, since dynamically allocated memory
 has to be aligned on larger than default byte boundaries (e.g. 16
 bytes instead of 8 bytes on x86 type platforms) for optimal
-performance.</p>
-<p>If you use -DLAMMPS_XDR, the build will include XDR compatibility
+performance.
+</P>
+<P>If you use -DLAMMPS_XDR, the build will include XDR compatibility
 files for doing particle dumps in XTC format.  This is only necessary
 if your platform does have its own XDR files available.  See the
-Restrictions section of the <a class="reference internal" href="dump.html"><em>dump</em></a> command for details.</p>
-<p>Use at most one of the -DLAMMPS_SMALLBIG, -DLAMMPS_BIGBIG, -D-
+Restrictions section of the <A HREF = "dump.html">dump</A> command for details.
+</P>
+<P>Use at most one of the -DLAMMPS_SMALLBIG, -DLAMMPS_BIGBIG, -D-
 DLAMMPS_SMALLSMALL settings.  The default is -DLAMMPS_SMALLBIG. These
 settings refer to use of 4-byte (small) vs 8-byte (big) integers
 within LAMMPS, as specified in src/lmptype.h.  The only reason to use
@@ -433,41 +315,50 @@ if your machine does not support 64-bit integers, though you can use
 SMALLSMALL setting if you are running in serial or on a desktop
 machine or small cluster where you will never run large systems or for
 long time (more than 2 billion atoms, more than 2 billion timesteps).
-See the <a class="reference internal" href="#start-2-4"><span>Additional build tips</span></a> section below for more
-details on these settings.</p>
-<p>Note that two packages, USER-ATC and USER-CUDA are not currently
+See the <A HREF = "#start_2_4">Additional build tips</A> section below for more
+details on these settings.
+</P>
+<P>Note that two packages, USER-ATC and USER-CUDA are not currently
 compatible with -DLAMMPS_BIGBIG.  Also the GPU package requires the
 lib/gpu library to be compiled with the same setting, or the link will
-fail.</p>
-<p>The -DLAMMPS_LONGLONG_TO_LONG setting may be needed if your system or
-MPI version does not recognize &#8220;long long&#8221; data types.  In this case a
-&#8220;long&#8221; data type is likely already 64-bits, in which case this setting
-will convert to that data type.</p>
-<p>Using one of the -DPACK_ARRAY, -DPACK_POINTER, and -DPACK_MEMCPY
+fail.
+</P>
+<P>The -DLAMMPS_LONGLONG_TO_LONG setting may be needed if your system or
+MPI version does not recognize "long long" data types.  In this case a
+"long" data type is likely already 64-bits, in which case this setting
+will convert to that data type.
+</P>
+<P>Using one of the -DPACK_ARRAY, -DPACK_POINTER, and -DPACK_MEMCPY
 options can make for faster parallel FFTs (in the PPPM solver) on some
 platforms.  The -DPACK_ARRAY setting is the default.  See the
-<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command for info about PPPM.  See
-Step 6 below for info about building LAMMPS with an FFT library.</p>
-<p><strong>Step 5</strong></p>
-<p>The 3 MPI variables are used to specify an MPI library to build LAMMPS
+<A HREF = "kspace_style.html">kspace_style</A> command for info about PPPM.  See
+Step 6 below for info about building LAMMPS with an FFT library.
+</P>
+<P><B>Step 5</B>
+</P>
+<P>The 3 MPI variables are used to specify an MPI library to build LAMMPS
 with.  Note that you do not need to set these if you use the MPI
 compiler mpicxx for your CC and LINK setting in the section above.
-The MPI wrapper knows where to find the needed files.</p>
-<p>If you want LAMMPS to run in parallel, you must have an MPI library
+The MPI wrapper knows where to find the needed files.
+</P>
+<P>If you want LAMMPS to run in parallel, you must have an MPI library
 installed on your platform.  If MPI is installed on your system in the
 usual place (under /usr/local), you also may not need to specify these
 3 variables, assuming /usr/local is in your path.  On some large
-parallel machines which use &#8220;modules&#8221; for their compile/link
+parallel machines which use "modules" for their compile/link
 environements, you may simply need to include the correct module in
 your build environment, before building LAMMPS.  Or the parallel
 machine may have a vendor-provided MPI which the compiler has no
-trouble finding.</p>
-<p>Failing this, these 3 variables can be used to specify where the mpi.h
+trouble finding.
+</P>
+<P>Failing this, these 3 variables can be used to specify where the mpi.h
 file (MPI_INC) and the MPI library file (MPI_PATH) are found and the
-name of the library file (MPI_LIB).</p>
-<p>If you are installing MPI yourself, we recommend Argonne&#8217;s MPICH2
-or OpenMPI.  MPICH can be downloaded from the <a class="reference external" href="http://www.mcs.anl.gov/research/projects/mpich2/">Argonne MPI site</a>.  OpenMPI can
-be downloaded from the <a class="reference external" href="http://www.open-mpi.org">OpenMPI site</a>.
+name of the library file (MPI_LIB).
+</P>
+<P>If you are installing MPI yourself, we recommend Argonne's MPICH2
+or OpenMPI.  MPICH can be downloaded from the <A HREF = "http://www.mcs.anl.gov/research/projects/mpich2/">Argonne MPI
+site</A>.  OpenMPI can
+be downloaded from the <A HREF = "http://www.open-mpi.org">OpenMPI site</A>.
 Other MPI packages should also work. If you are running on a big
 parallel platform, your system people or the vendor should have
 already installed a version of MPI, which is likely to be faster
@@ -476,53 +367,62 @@ and link with it.  If you use MPICH or OpenMPI, you will have to
 configure and build it for your platform.  The MPI configure script
 should have compiler options to enable you to use the same compiler
 you are using for the LAMMPS build, which can avoid problems that can
-arise when linking LAMMPS to the MPI library.</p>
-<p>If you just want to run LAMMPS on a single processor, you can use the
-dummy MPI library provided in src/STUBS, since you don&#8217;t need a true
+arise when linking LAMMPS to the MPI library.
+</P>
+<P>If you just want to run LAMMPS on a single processor, you can use the
+dummy MPI library provided in src/STUBS, since you don't need a true
 MPI library installed on your system.  See src/MAKE/Makefile.serial
 for how to specify the 3 MPI variables in this case.  You will also
 need to build the STUBS library for your platform before making LAMMPS
 itself.  Note that if you are building with src/MAKE/Makefile.serial,
-e.g. by typing &#8220;make serial&#8221;, then the STUBS library is built for you.</p>
-<p>To build the STUBS library from the src directory, type &#8220;make
-mpi-stubs&#8221;, or from the src/STUBS dir, type &#8220;make&#8221;.  This should
+e.g. by typing "make serial", then the STUBS library is built for you.
+</P>
+<P>To build the STUBS library from the src directory, type "make
+mpi-stubs", or from the src/STUBS dir, type "make".  This should
 create a libmpi_stubs.a file suitable for linking to LAMMPS.  If the
 build fails, you will need to edit the STUBS/Makefile for your
-platform.</p>
-<p>The file STUBS/mpi.c provides a CPU timer function called MPI_Wtime()
-that calls gettimeofday() .  If your system doesn&#8217;t support
-gettimeofday() , you&#8217;ll need to insert code to call another timer.
+platform.
+</P>
+<P>The file STUBS/mpi.c provides a CPU timer function called MPI_Wtime()
+that calls gettimeofday() .  If your system doesn't support
+gettimeofday() , you'll need to insert code to call another timer.
 Note that the ANSI-standard function clock() rolls over after an hour
 or so, and is therefore insufficient for timing long LAMMPS
-simulations.</p>
-<p><strong>Step 6</strong></p>
-<p>The 3 FFT variables allow you to specify an FFT library which LAMMPS
+simulations.
+</P>
+<P><B>Step 6</B>
+</P>
+<P>The 3 FFT variables allow you to specify an FFT library which LAMMPS
 uses (for performing 1d FFTs) when running the particle-particle
 particle-mesh (PPPM) option for long-range Coulombics via the
-<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command.</p>
-<p>LAMMPS supports various open-source or vendor-supplied FFT libraries
+<A HREF = "kspace_style.html">kspace_style</A> command.
+</P>
+<P>LAMMPS supports various open-source or vendor-supplied FFT libraries
 for this purpose.  If you leave these 3 variables blank, LAMMPS will
-use the open-source <a class="reference external" href="http://kissfft.sf.net">KISS FFT library</a>, which is
+use the open-source <A HREF = "http://kissfft.sf.net">KISS FFT library</A>, which is
 included in the LAMMPS distribution.  This library is portable to all
 platforms and for typical LAMMPS simulations is almost as fast as FFTW
 or vendor optimized libraries.  If you are not including the KSPACE
-package in your build, you can also leave the 3 variables blank.</p>
-<p>Otherwise, select which kinds of FFTs to use as part of the FFT_INC
+package in your build, you can also leave the 3 variables blank.
+</P>
+<P>Otherwise, select which kinds of FFTs to use as part of the FFT_INC
 setting by a switch of the form -DFFT_XXX.  Recommended values for XXX
 are: MKL, SCSL, FFTW2, and FFTW3.  Legacy options are: INTEL, SGI,
 ACML, and T3E.  For backward compatability, using -DFFT_FFTW will use
 the FFTW2 library.  Using -DFFT_NONE will use the KISS library
-described above.</p>
-<p>You may also need to set the FFT_INC, FFT_PATH, and FFT_LIB variables,
+described above.
+</P>
+<P>You may also need to set the FFT_INC, FFT_PATH, and FFT_LIB variables,
 so the compiler and linker can find the needed FFT header and library
-files.  Note that on some large parallel machines which use &#8220;modules&#8221;
+files.  Note that on some large parallel machines which use "modules"
 for their compile/link environements, you may simply need to include
 the correct module in your build environment.  Or the parallel machine
 may have a vendor-provided FFT library which the compiler has no
-trouble finding.</p>
-<p>FFTW is a fast, portable library that should also work on any
+trouble finding.
+</P>
+<P>FFTW is a fast, portable library that should also work on any
 platform.  You can download it from
-<a class="reference external" href="http://www.fftw.org">www.fftw.org</a>.  Both the legacy version 2.1.X and
+<A HREF = "http://www.fftw.org">www.fftw.org</A>.  Both the legacy version 2.1.X and
 the newer 3.X versions are supported as -DFFT_FFTW2 or -DFFT_FFTW3.
 Building FFTW for your box should be as simple as ./configure; make.
 Note that on some platforms FFTW2 has been pre-installed, and uses
@@ -531,8 +431,9 @@ e.g. sfftw.h, or dfftw.h instead of fftw.h.  In this case, you can
 specify an additional define variable for FFT_INC called -DFFTW_SIZE,
 which will select the correct include file.  In this case, for FFT_LIB
 you must also manually specify the correct library, namely -lsfftw or
--ldfftw.</p>
-<p>The FFT_INC variable also allows for a -DFFT_SINGLE setting that will
+-ldfftw.
+</P>
+<P>The FFT_INC variable also allows for a -DFFT_SINGLE setting that will
 use single-precision FFTs with PPPM, which can speed-up long-range
 calulations, particularly in parallel or on GPUs.  Fourier transform
 and related PPPM operations are somewhat insensitive to floating point
@@ -540,42 +441,54 @@ truncation errors and thus do not always need to be performed in
 double precision.  Using the -DFFT_SINGLE setting trades off a little
 accuracy for reduced memory use and parallel communication costs for
 transposing 3d FFT data.  Note that single precision FFTs have only
-been tested with the FFTW3, FFTW2, MKL, and KISS FFT options.</p>
-<p><strong>Step 7</strong></p>
-<p>The 3 JPG variables allow you to specify a JPEG and/or PNG library
-which LAMMPS uses when writing out JPEG or PNG files via the <a class="reference internal" href="dump_image.html"><em>dump image</em></a> command.  These can be left blank if you do not
+been tested with the FFTW3, FFTW2, MKL, and KISS FFT options.
+</P>
+<P><B>Step 7</B>
+</P>
+<P>The 3 JPG variables allow you to specify a JPEG and/or PNG library
+which LAMMPS uses when writing out JPEG or PNG files via the <A HREF = "dump_image.html">dump
+image</A> command.  These can be left blank if you do not
 use the -DLAMMPS_JPEG or -DLAMMPS_PNG switches discussed above in Step
-4, since in that case JPEG/PNG output will be disabled.</p>
-<p>A standard JPEG library usually goes by the name libjpeg.a or
+4, since in that case JPEG/PNG output will be disabled.
+</P>
+<P>A standard JPEG library usually goes by the name libjpeg.a or
 libjpeg.so and has an associated header file jpeglib.h.  Whichever
-JPEG library you have on your platform, you&#8217;ll need to set the
+JPEG library you have on your platform, you'll need to set the
 appropriate JPG_INC, JPG_PATH, and JPG_LIB variables, so that the
-compiler and linker can find it.</p>
-<p>A standard PNG library usually goes by the name libpng.a or libpng.so
+compiler and linker can find it.
+</P>
+<P>A standard PNG library usually goes by the name libpng.a or libpng.so
 and has an associated header file png.h.  Whichever PNG library you
-have on your platform, you&#8217;ll need to set the appropriate JPG_INC,
+have on your platform, you'll need to set the appropriate JPG_INC,
 JPG_PATH, and JPG_LIB variables, so that the compiler and linker can
-find it.</p>
-<p>As before, if these header and library files are in the usual place on
-your machine, you may not need to set these variables.</p>
-<p><strong>Step 8</strong></p>
-<p>Note that by default only a few of LAMMPS optional packages are
-installed.  To build LAMMPS with optional packages, see <a class="reference internal" href="#start-3"><span>this section</span></a> below, before proceeding to Step 9.</p>
-<p><strong>Step 9</strong></p>
-<p>That&#8217;s it.  Once you have a correct Makefile.foo, and you have
+find it.
+</P>
+<P>As before, if these header and library files are in the usual place on
+your machine, you may not need to set these variables.
+</P>
+<P><B>Step 8</B>
+</P>
+<P>Note that by default only a few of LAMMPS optional packages are
+installed.  To build LAMMPS with optional packages, see <A HREF = "#start_3">this
+section</A> below, before proceeding to Step 9.
+</P>
+<P><B>Step 9</B>
+</P>
+<P>That's it.  Once you have a correct Makefile.foo, and you have
 pre-built any other needed libraries (e.g. MPI, FFT, etc) all you need
-to do from the src directory is type something like this:</p>
-<div class="highlight-python"><div class="highlight"><pre>make foo
+to do from the src directory is type something like this:
+</P>
+<PRE>make foo
 or
-gmake foo
-</pre></div>
-</div>
-<p>You should get the executable lmp_foo when the build is complete.</p>
-<hr class="docutils" />
-<p id="start-2-3"><strong>*Errors that can occur when making LAMMPS:*</strong></p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If an error occurs when building LAMMPS, the compiler
+gmake foo 
+</PRE>
+<P>You should get the executable lmp_foo when the build is complete.
+</P>
+<HR>
+
+<A NAME = "start_2_3"></A><B><I>Errors that can occur when making LAMMPS:</I></B> 
+
+<P>IMPORTANT NOTE: If an error occurs when building LAMMPS, the compiler
 or linker will state very explicitly what the problem is.  The error
 message should give you a hint as to which of the steps above has
 failed, and what you need to do in order to fix it.  Building a code
@@ -583,278 +496,332 @@ with a Makefile is a very logical process.  The compiler and linker
 need to find the appropriate files and those files need to be
 compatible with LAMMPS source files.  When a make fails, there is
 usually a very simple reason, which you or a local expert will need to
-fix.</p>
-</div>
-<p>Here are two non-obvious errors that can occur:</p>
-<p>(1) If the make command breaks immediately with errors that indicate
-it can&#8217;t find files with a &#8220;*&#8221; in their names, this can be because
-your machine&#8217;s native make doesn&#8217;t support wildcard expansion in a
-makefile.  Try gmake instead of make.  If that doesn&#8217;t work, try using
+fix.
+</P>
+<P>Here are two non-obvious errors that can occur:
+</P>
+<P>(1) If the make command breaks immediately with errors that indicate
+it can't find files with a "*" in their names, this can be because
+your machine's native make doesn't support wildcard expansion in a
+makefile.  Try gmake instead of make.  If that doesn't work, try using
 a -f switch with your make command to use a pre-generated
-Makefile.list which explicitly lists all the needed files, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>make makelist
+Makefile.list which explicitly lists all the needed files, e.g.
+</P>
+<PRE>make makelist
 make -f Makefile.list linux
-gmake -f Makefile.list mac
-</pre></div>
-</div>
-<p>The first &#8220;make&#8221; command will create a current Makefile.list with all
-the file names in your src dir.  The 2nd &#8220;make&#8221; command (make or
+gmake -f Makefile.list mac 
+</PRE>
+<P>The first "make" command will create a current Makefile.list with all
+the file names in your src dir.  The 2nd "make" command (make or
 gmake) will use it to build LAMMPS.  Note that you should
-include/exclude any desired optional packages before using the &#8220;make
-makelist&#8221; command.</p>
-<p>(2) If you get an error that says something like &#8216;identifier &#8220;atoll&#8221;
-is undefined&#8217;, then your machine does not support &#8220;long long&#8221;
+include/exclude any desired optional packages before using the "make
+makelist" command.
+</P>
+<P>(2) If you get an error that says something like 'identifier "atoll"
+is undefined', then your machine does not support "long long"
 integers.  Try using the -DLAMMPS_LONGLONG_TO_LONG setting described
-above in Step 4.</p>
-<hr class="docutils" />
-<p id="start-2-4"><strong>*Additional build tips:*</strong></p>
-<ol class="arabic simple">
-<li>Building LAMMPS for multiple platforms.</li>
-</ol>
-<p>You can make LAMMPS for multiple platforms from the same src
+above in Step 4.
+</P>
+<HR>
+
+<A NAME = "start_2_4"></A><B><I>Additional build tips:</I></B> 
+
+<P>(1) Building LAMMPS for multiple platforms.
+</P>
+<P>You can make LAMMPS for multiple platforms from the same src
 directory.  Each target creates its own object sub-directory called
-Obj_target where it stores the system-specific <a href="#id3"><span class="problematic" id="id4">*</span></a>.o files.</p>
-<ol class="arabic simple" start="2">
-<li>Cleaning up.</li>
-</ol>
-<p>Typing &#8220;make clean-all&#8221; or &#8220;make clean-machine&#8221; will delete <a href="#id5"><span class="problematic" id="id6">*</span></a>.o object
+Obj_target where it stores the system-specific *.o files.
+</P>
+<P>(2) Cleaning up.
+</P>
+<P>Typing "make clean-all" or "make clean-machine" will delete *.o object
 files created when LAMMPS is built, for either all builds or for a
-particular machine.</p>
-<p>(3) Changing the LAMMPS size limits via -DLAMMPS_SMALLBIG or
--DLAMMPS_BIGBIG or -DLAMMPS_SMALLSMALL</p>
-<p>As explained above, any of these 3 settings can be specified on the
-LMP_INC line in your low-level src/MAKE/Makefile.foo.</p>
-<p>The default is -DLAMMPS_SMALLBIG which allows for systems with up to
+particular machine.
+</P>
+<P>(3) Changing the LAMMPS size limits via -DLAMMPS_SMALLBIG or
+-DLAMMPS_BIGBIG or -DLAMMPS_SMALLSMALL
+</P>
+<P>As explained above, any of these 3 settings can be specified on the
+LMP_INC line in your low-level src/MAKE/Makefile.foo.
+</P>
+<P>The default is -DLAMMPS_SMALLBIG which allows for systems with up to
 2^63 atoms and 2^63 timesteps (about 9e18). The atom limit is for
 atomic systems which do not store bond topology info and thus do not
 require atom IDs.  If you use atom IDs for atomic systems (which is
 the default) or if you use a molecular model, which stores bond
 topology info and thus requires atom IDs, the limit is 2^31 atoms
 (about 2 billion).  This is because the IDs are stored in 32-bit
-integers.</p>
-<p>Likewise, with this setting, the 3 image flags for each atom (see the
-<a class="reference internal" href="dump.html"><em>dump</em></a> doc page for a discussion) are stored in a 32-bit
+integers.
+</P>
+<P>Likewise, with this setting, the 3 image flags for each atom (see the
+<A HREF = "dump.html">dump</A> doc page for a discussion) are stored in a 32-bit
 integer, which means the atoms can only wrap around a periodic box (in
 each dimension) at most 512 times.  If atoms move through the periodic
-box more than this many times, the image flags will &#8220;roll over&#8221;,
+box more than this many times, the image flags will "roll over",
 e.g. from 511 to -512, which can cause diagnostics like the
-mean-squared displacement, as calculated by the <a class="reference internal" href="compute_msd.html"><em>compute msd</em></a> command, to be faulty.</p>
-<p>To allow for larger atomic systems with atom IDs or larger molecular
+mean-squared displacement, as calculated by the <A HREF = "compute_msd.html">compute
+msd</A> command, to be faulty.
+</P>
+<P>To allow for larger atomic systems with atom IDs or larger molecular
 systems or larger image flags, compile with -DLAMMPS_BIGBIG.  This
 stores atom IDs and image flags in 64-bit integers.  This enables
 atomic or molecular systems with atom IDS of up to 2^63 atoms (about
-9e18).  And image flags will not &#8220;roll over&#8221; until they reach 2^20 =
-1048576.</p>
-<p>If your system does not support 8-byte integers, you will need to
+9e18).  And image flags will not "roll over" until they reach 2^20 =
+1048576.
+</P>
+<P>If your system does not support 8-byte integers, you will need to
 compile with the -DLAMMPS_SMALLSMALL setting.  This will restrict the
 total number of atoms (for atomic or molecular systems) and timesteps
-to 2^31 (about 2 billion).  Image flags will roll over at 2^9 = 512.</p>
-<p>Note that in src/lmptype.h there are definitions of all these data
+to 2^31 (about 2 billion).  Image flags will roll over at 2^9 = 512.
+</P>
+<P>Note that in src/lmptype.h there are definitions of all these data
 types as well as the MPI data types associated with them.  The MPI
 types need to be consistent with the associated C data types, or else
 LAMMPS will generate a run-time error.  As far as we know, the
 settings defined in src/lmptype.h are portable and work on every
-current system.</p>
-<p>In all cases, the size of problem that can be run on a per-processor
-basis is limited by 4-byte integer storage to 2^31 atoms per processor
-(about 2 billion). This should not normally be a limitation since such
-a problem would have a huge per-processor memory footprint due to
-neighbor lists and would run very slowly in terms of CPU secs/timestep.</p>
-<hr class="docutils" />
-<p id="start-2-5"><strong>*Building for a Mac:*</strong></p>
-<p>OS X is BSD Unix, so it should just work.  See the
-src/MAKE/MACHINES/Makefile.mac and Makefile.mac_mpi files.</p>
-<hr class="docutils" />
-<p id="start-2-6"><strong>*Building for Windows:*</strong></p>
-<p>The LAMMPS download page has an option to download both a serial and
-parallel pre-built Windows executable.  See the <a class="reference internal" href="#start-6"><span>Running LAMMPS</span></a> section for instructions on running these executables
-on a Windows box.</p>
-<p>The pre-built executables hosted on the <a class="reference external" href="http://lammps.sandia.gov/download.html">LAMMPS download page</a> are built with a subset
+current system.
+</P>
+<P>In all cases, the size of problem that can be run on a per-processor  
+basis is limited by 4-byte integer storage to 2^31 atoms per processor  
+(about 2 billion). This should not normally be a limitation since such  
+a problem would have a huge per-processor memory footprint due to  
+neighbor lists and would run very slowly in terms of CPU secs/timestep.
+</P>
+<HR>
+
+<A NAME = "start_2_5"></A><B><I>Building for a Mac:</I></B> 
+
+<P>OS X is BSD Unix, so it should just work.  See the
+src/MAKE/MACHINES/Makefile.mac and Makefile.mac_mpi files.
+</P>
+<HR>
+
+<A NAME = "start_2_6"></A><B><I>Building for Windows:</I></B> 
+
+<P>The LAMMPS download page has an option to download both a serial and
+parallel pre-built Windows executable.  See the <A HREF = "#start_6">Running
+LAMMPS</A> section for instructions on running these executables
+on a Windows box.
+</P>
+<P>The pre-built executables hosted on the <A HREF = "http://lammps.sandia.gov/download.html">LAMMPS download
+page</A> are built with a subset
 of the available packages; see the download page for the list. These
 are single executable files.  No examples or documentation in
 included. You will need to download the full source code package to
-obtain those.</p>
-<p>As an alternative, you can download &#8220;daily builds&#8221; (and some older
+obtain those.
+</P>
+<P>As an alternative, you can download "daily builds" (and some older
 versions) of the installer packages from
-<a class="reference external" href="http://rpm.lammps.org/windows.html">rpm.lammps.org/windows.html</a>.
+<A HREF = "http://rpm.lammps.org/windows.html">rpm.lammps.org/windows.html</A>.
 These executables are built with most optional packages and the
-download includes documentation, some tools and most examples.</p>
-<p>If you want a Windows version with specific packages included and
-excluded, you can build it yourself.</p>
-<p>One way to do this is install and use cygwin to build LAMMPS with a
+download includes documentation, some tools and most examples.
+</P>
+<P>If you want a Windows version with specific packages included and
+excluded, you can build it yourself.
+</P>
+<P>One way to do this is install and use cygwin to build LAMMPS with a
 standard unix style make program, just as you would on a Linux box;
-see src/MAKE/MACHINES/Makefile.cygwin.</p>
-<p>The other way to do this is using Visual Studio and project files.
+see src/MAKE/MACHINES/Makefile.cygwin.
+</P>
+<P>The other way to do this is using Visual Studio and project files.
 See the src/WINDOWS directory and its README.txt file for instructions
-on both a basic build and a customized build with pacakges you select.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="making-lammps-with-optional-packages">
-<span id="start-3"></span><h2>2.3. Making LAMMPS with optional packages<a class="headerlink" href="#making-lammps-with-optional-packages" title="Permalink to this headline">¶</a></h2>
-<p>This section has the following sub-sections:</p>
-<ul class="simple">
-<li><a class="reference internal" href="#start-3-1"><span>Package basics</span></a></li>
-<li><a class="reference internal" href="#start-3-2"><span>Including/excluding packages</span></a></li>
-<li><a class="reference internal" href="#start-3-3"><span>Packages that require extra libraries</span></a></li>
-<li><a class="reference internal" href="#start-3-4"><span>Packages that require Makefile.machine settings</span></a></li>
-</ul>
-<p>Note that the following <a class="reference internal" href="#start-4"><span>Section 2.4</span></a> describes the Make.py
+on both a basic build and a customized build with pacakges you select.
+</P>
+<HR>
+
+<H4><A NAME = "start_3"></A>2.3 Making LAMMPS with optional packages 
+</H4>
+<P>This section has the following sub-sections:
+</P>
+<UL><LI><A HREF = "#start_3_1">Package basics</A>
+<LI><A HREF = "#start_3_2">Including/excluding packages</A>
+<LI><A HREF = "#start_3_3">Packages that require extra libraries</A>
+<LI><A HREF = "#start_3_4">Packages that require Makefile.machine settings</A> 
+</UL>
+<P>Note that the following <A HREF = "#start_4">Section 2.4</A> describes the Make.py
 tool which can be used to install/un-install packages and build the
 auxiliary libraries which some of them use.  It can also auto-edit a
-Makefile.machine to add settings needed by some packages.</p>
-<hr class="docutils" />
-<p id="start-3-1"><strong>*Package basics:*</strong></p>
-<p>The source code for LAMMPS is structured as a set of core files which
+Makefile.machine to add settings needed by some packages.
+</P>
+<HR>
+
+<A NAME = "start_3_1"></A><B><I>Package basics:</I></B> 
+
+<P>The source code for LAMMPS is structured as a set of core files which
 are always included, plus optional packages.  Packages are groups of
 files that enable a specific set of features.  For example, force
-fields for molecular systems or granular systems are in packages.</p>
-<p>You can see the list of all packages by typing &#8220;make package&#8221; from
+fields for molecular systems or granular systems are in packages.
+</P>
+<P>You can see the list of all packages by typing "make package" from
 within the src directory of the LAMMPS distribution.  This also lists
-various make commands that can be used to manipulate packages.</p>
-<p>If you use a command in a LAMMPS input script that is specific to a
+various make commands that can be used to manipulate packages.
+</P>
+<P>If you use a command in a LAMMPS input script that is specific to a
 particular package, you must have built LAMMPS with that package, else
 you will get an error that the style is invalid or the command is
-unknown.  Every command&#8217;s doc page specfies if it is part of a
-package.  You can also type</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">lmp_machine</span> <span class="o">-</span><span class="n">h</span>
-</pre></div>
-</div>
-<p>to run your executable with the optional <a class="reference internal" href="#start-7"><span>-h command-line switch</span></a> for &#8220;help&#8221;, which will list the styles and commands
-known to your executable.</p>
-<p>There are two kinds of packages in LAMMPS, standard and user packages.
+unknown.  Every command's doc page specfies if it is part of a
+package.  You can also type
+</P>
+<PRE>lmp_machine -h 
+</PRE>
+<P>to run your executable with the optional <A HREF = "#start_7">-h command-line
+switch</A> for "help", which will list the styles and commands
+known to your executable.
+</P>
+<P>There are two kinds of packages in LAMMPS, standard and user packages.
 More information about the contents of standard and user packages is
-given in <a class="reference internal" href="Section_packages.html"><em>Section_packages</em></a> of the manual.  The
-difference between standard and user packages is as follows:</p>
-<p>Standard packages are supported by the LAMMPS developers and are
+given in <A HREF = "Section_packages.html">Section_packages</A> of the manual.  The
+difference between standard and user packages is as follows:
+</P>
+<P>Standard packages are supported by the LAMMPS developers and are
 written in a syntax and style consistent with the rest of LAMMPS.
 This means we will answer questions about them, debug and fix them if
-necessary, and keep them compatible with future changes to LAMMPS.</p>
-<p>User packages have been contributed by users, and always begin with
+necessary, and keep them compatible with future changes to LAMMPS.
+</P>
+<P>User packages have been contributed by users, and always begin with
 the user prefix.  If they are a single command (single file), they are
 typically in the user-misc package.  Otherwise, they are a a set of
-files grouped together which add a specific functionality to the code.</p>
-<p>User packages don&#8217;t necessarily meet the requirements of the standard
+files grouped together which add a specific functionality to the code.
+</P>
+<P>User packages don't necessarily meet the requirements of the standard
 packages.  If you have problems using a feature provided in a user
 package, you will likely need to contact the contributor directly to
 get help.  Information on how to submit additions you make to LAMMPS
-as a user-contributed package is given in <a class="reference internal" href="Section_modify.html#mod-15"><span>this section</span></a> of the documentation.</p>
-<p>Some packages (both standard and user) require additional libraries.
-See more details below.</p>
-<hr class="docutils" />
-<p id="start-3-2"><strong>*Including/excluding packages:*</strong></p>
-<p>To use or not use a package you must include or exclude it before
+as a user-contributed package is given in <A HREF = "Section_modify.html#mod_15">this
+section</A> of the documentation.
+</P>
+<P>Some packages (both standard and user) require additional libraries.
+See more details below.
+</P>
+<HR>
+
+<A NAME = "start_3_2"></A><B><I>Including/excluding packages:</I></B> 
+
+<P>To use or not use a package you must include or exclude it before
 building LAMMPS.  From the src directory, this is typically as simple
-as:</p>
-<div class="highlight-python"><div class="highlight"><pre>make yes-colloid
-make g++
-</pre></div>
-</div>
-<p>or</p>
-<div class="highlight-python"><div class="highlight"><pre>make no-manybody
-make g++
-</pre></div>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">You should NOT include/exclude packages and build
+as:
+</P>
+<PRE>make yes-colloid
+make g++ 
+</PRE>
+<P>or
+</P>
+<PRE>make no-manybody
+make g++ 
+</PRE>
+<P>IMPORTANT NOTE: You should NOT include/exclude packages and build
 LAMMPS in a single make command by using multiple targets, e.g. make
 yes-colloid g++.  This is because the make procedure creates a list of
 source files that will be out-of-date for the build if the package
-configuration changes during the same command.</p>
-</div>
-<p>Some packages have individual files that depend on other packages
+configuration changes during the same command.
+</P>
+<P>Some packages have individual files that depend on other packages
 being included.  LAMMPS checks for this and does the right thing.
 I.e. individual files are only included if their dependencies are
 already included.  Likewise, if a package is excluded, other files
-dependent on that package are also excluded.</p>
-<p>If you will never run simulations that use the features in a
+dependent on that package are also excluded.
+</P>
+<P>If you will never run simulations that use the features in a
 particular packages, there is no reason to include it in your build.
 For some packages, this will keep you from having to build auxiliary
 libraries (see below), and will also produce a smaller executable
-which may run a bit faster.</p>
-<p>When you download a LAMMPS tarball, these packages are pre-installed
+which may run a bit faster.
+</P>
+<P>When you download a LAMMPS tarball, these packages are pre-installed
 in the src directory: KSPACE, MANYBODY,MOLECULE.  When you download
 LAMMPS source files from the SVN or Git repositories, no packages are
-pre-installed.</p>
-<p>Packages are included or excluded by typing &#8220;make yes-name&#8221; or &#8220;make
-no-name&#8221;, where &#8220;name&#8221; is the name of the package in lower-case, e.g.
+pre-installed.
+</P>
+<P>Packages are included or excluded by typing "make yes-name" or "make
+no-name", where "name" is the name of the package in lower-case, e.g.
 name = kspace for the KSPACE package or name = user-atc for the
-USER-ATC package.  You can also type &#8220;make yes-standard&#8221;, &#8220;make
-no-standard&#8221;, &#8220;make yes-std&#8221;, &#8220;make no-std&#8221;, &#8220;make yes-user&#8221;, &#8220;make
-no-user&#8221;, &#8220;make yes-all&#8221; or &#8220;make no-all&#8221; to include/exclude various
-sets of packages.  Type &#8220;make package&#8221; to see the all of the
-package-related make options.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Inclusion/exclusion of a package works by simply
+USER-ATC package.  You can also type "make yes-standard", "make
+no-standard", "make yes-std", "make no-std", "make yes-user", "make
+no-user", "make yes-all" or "make no-all" to include/exclude various
+sets of packages.  Type "make package" to see the all of the
+package-related make options.
+</P>
+<P>IMPORTANT NOTE: Inclusion/exclusion of a package works by simply
 moving files back and forth between the main src directory and
 sub-directories with the package name (e.g. src/KSPACE, src/USER-ATC),
 so that the files are seen or not seen when LAMMPS is built.  After
-you have included or excluded a package, you must re-build LAMMPS.</p>
-</div>
-<p>Additional package-related make options exist to help manage LAMMPS
+you have included or excluded a package, you must re-build LAMMPS.
+</P>
+<P>Additional package-related make options exist to help manage LAMMPS
 files that exist in both the src directory and in package
 sub-directories.  You do not normally need to use these commands
 unless you are editing LAMMPS files or have downloaded a patch from
-the LAMMPS WWW site.</p>
-<p>Typing &#8220;make package-update&#8221; or &#8220;make pu&#8221; will overwrite src files
+the LAMMPS WWW site.
+</P>
+<P>Typing "make package-update" or "make pu" will overwrite src files
 with files from the package sub-directories if the package has been
 included.  It should be used after a patch is installed, since patches
 only update the files in the package sub-directory, but not the src
-files.  Typing &#8220;make package-overwrite&#8221; will overwrite files in the
-package sub-directories with src files.</p>
-<p>Typing &#8220;make package-status&#8221; or &#8220;make ps&#8221; will show which packages are
+files.  Typing "make package-overwrite" will overwrite files in the
+package sub-directories with src files.
+</P>
+<P>Typing "make package-status" or "make ps" will show which packages are
 currently included. Of those that are included, it will list files
 that are different in the src directory and package sub-directory.
-Typing &#8220;make package-diff&#8221; lists all differences between these files.
-Again, type &#8220;make package&#8221; to see all of the package-related make
-options.</p>
-<hr class="docutils" />
-<p id="start-3-3"><strong>*Packages that require extra libraries:*</strong></p>
-<p>A few of the standard and user packages require additional auxiliary
+Typing "make package-diff" lists all differences between these files.
+Again, type "make package" to see all of the package-related make
+options.
+</P>
+<HR>
+
+<A NAME = "start_3_3"></A><B><I>Packages that require extra libraries:</I></B> 
+
+<P>A few of the standard and user packages require additional auxiliary
 libraries.  Most of them are provided with LAMMPS, in which case they
 must be compiled first, before LAMMPS is built if you wish to include
 that package.  If you get a LAMMPS build error about a missing
 library, this is likely the reason.  See the
-<a class="reference internal" href="Section_packages.html"><em>Section_packages</em></a> doc page for a list of
-packages that have these kinds of auxiliary libraries.</p>
-<p>The lib directory in the distribution has sub-directories with package
+<A HREF = "Section_packages.html">Section_packages</A> doc page for a list of
+packages that have these kinds of auxiliary libraries.
+</P>
+<P>The lib directory in the distribution has sub-directories with package
 names that correspond to the needed auxiliary libs, e.g. lib/reax.
 Each sub-directory has a README file that gives more details.  Code
 for most of the auxiliary libraries is included in that directory.
-Examples are the USER-ATC and MEAM packages.</p>
-<p>A few of the lib sub-directories do not include code, but do include
+Examples are the USER-ATC and MEAM packages.
+</P>
+<P>A few of the lib sub-directories do not include code, but do include
 instructions and sometimes scripts that automate the process of
 downloading the auxiliary library and installing it so LAMMPS can link
-to it.  Examples are the KIM and VORONOI and USER-MOLFILE packages.</p>
-<p>The lib/python directory (for the PYTHON package) contains only a
+to it.  Examples are the KIM and VORONOI and USER-MOLFILE packages.
+</P>
+<P>The lib/python directory (for the PYTHON package) contains only a
 choice of Makefile.lammps.* files.  This is because no auxiliary code
 or libraries are needed, only the Python library and other system libs
 that already available on your system.  However, the Makefile.lammps
 file is needed to tell the LAMMPS build which libs to use and where to
-find them.</p>
-<p>For libraries with provided code, the sub-directory README file
+find them.
+</P>
+<P>For libraries with provided code, the sub-directory README file
 (e.g. lib/reax/README) has instructions on how to build that library.
-Typically this is done by typing something like:</p>
-<div class="highlight-python"><div class="highlight"><pre>make -f Makefile.g++
-</pre></div>
-</div>
-<p>If one of the provided Makefiles is not appropriate for your system
+Typically this is done by typing something like:
+</P>
+<PRE>make -f Makefile.g++ 
+</PRE>
+<P>If one of the provided Makefiles is not appropriate for your system
 you will need to edit or add one.  Note that all the Makefiles have a
 setting for EXTRAMAKE at the top that specifies a Makefile.lammps.*
-file.</p>
-<p>If the library build is successful, it will produce 2 files in the lib
-directory:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">libpackage</span><span class="o">.</span><span class="n">a</span>
-<span class="n">Makefile</span><span class="o">.</span><span class="n">lammps</span>
-</pre></div>
-</div>
-<p>The Makefile.lammps file will be a copy of the EXTRAMAKE file setting
-specified in the library Makefile.* you used.</p>
-<p>Note that you must insure that the settings in Makefile.lammps are
+file.
+</P>
+<P>If the library build is successful, it will produce 2 files in the lib
+directory:
+</P>
+<PRE>libpackage.a
+Makefile.lammps 
+</PRE>
+<P>The Makefile.lammps file will be a copy of the EXTRAMAKE file setting
+specified in the library Makefile.* you used.
+</P>
+<P>Note that you must insure that the settings in Makefile.lammps are
 appropriate for your system.  If they are not, the LAMMPS build will
-fail.</p>
-<p>As explained in the lib/package/README files, the settings in
+fail.
+</P>
+<P>As explained in the lib/package/README files, the settings in
 Makefile.lammps are used to specify additional system libraries and
 their locations so that LAMMPS can build with the auxiliary library.
 For example, if the MEAM or REAX packages are used, the auxiliary
@@ -862,170 +829,164 @@ libraries consist of F90 code, built with a Fortran complier.  To link
 that library with LAMMPS (a C++ code) via whatever C++ compiler LAMMPS
 is built with, typically requires additional Fortran-to-C libraries be
 included in the link.  Another example are the BLAS and LAPACK
-libraries needed to use the USER-ATC or USER-AWPMD packages.</p>
-<p>For libraries without provided code, the sub-directory README file has
+libraries needed to use the USER-ATC or USER-AWPMD packages.
+</P>
+<P>For libraries without provided code, the sub-directory README file has
 information on where to download the library and how to build it,
 e.g. lib/voronoi/README.  The README files also describe how you must
-either (a) create soft links, via the &#8220;ln&#8221; command, in those
+either (a) create soft links, via the "ln" command, in those
 directories to point to where you built or installed the packages,
 or (b) check or edit the Makefile.lammps file in the same directory
-to provide that information.</p>
-<p>Some of the sub-directories, e.g. lib/voronoi, also have an install.py
+to provide that information.
+</P>
+<P>Some of the sub-directories, e.g. lib/voronoi, also have an install.py
 script which can be used to automate the process of
 downloading/building/installing the auxiliary library, and setting the
-needed soft links.  Type &#8220;python install.py&#8221; for further instructions.</p>
-<p>As with the sub-directories containing library code, if the soft links
+needed soft links.  Type "python install.py" for further instructions.
+</P>
+<P>As with the sub-directories containing library code, if the soft links
 or settings in the lib/package/Makefile.lammps files are not correct,
-the LAMMPS build will typically fail.</p>
-<hr class="docutils" />
-<p id="start-3-4"><strong>*Packages that require Makefile.machine settings*</strong></p>
-<p>A few packages require specific settings in Makefile.machine, to
+the LAMMPS build will typically fail.
+</P>
+<HR>
+
+<A NAME = "start_3_4"></A><B><I>Packages that require Makefile.machine settings</I></B> 
+
+<P>A few packages require specific settings in Makefile.machine, to
 either build or use the package effectively.  These are the
 USER-INTEL, KOKKOS, USER-OMP, and OPT packages.  The details of what
 flags to add or what variables to define are given on the doc pages
-that describe each of these accelerator packages in detail:</p>
-<ul class="simple">
-<li><a class="reference internal" href="accelerate_intel.html"><em>USER-INTEL package</em></a></li>
-<li><a class="reference internal" href="accelerate_kokkos.html"><em>KOKKOS package</em></a></li>
-<li><a class="reference internal" href="accelerate_omp.html"><em>USER-OMP package</em></a></li>
-<li><a class="reference internal" href="accelerate_opt.html"><em>OPT package</em></a></li>
-</ul>
-<p>Here is a brief summary of what Makefile.machine changes are needed.
-Note that the Make.py tool, described in the next <a class="reference internal" href="#start-4"><span>Section 2.4</span></a> can automatically add the needed info to an existing
-machine Makefile, using simple command-line arguments.</p>
-<p>In src/MAKE/OPTIONS see the following Makefiles for examples of the
-changes described below:</p>
-<ul class="simple">
-<li>Makefile.intel_cpu</li>
-<li>Makefile.intel_phi</li>
-<li>Makefile.kokkos_omp</li>
-<li>Makefile.kokkos_cuda</li>
-<li>Makefile.kokkos_phi</li>
-<li>Makefile.omp</li>
-</ul>
-<p>For the USER-INTEL package, you have 2 choices when building.  You can
+that describe each of these accelerator packages in detail:
+</P>
+<UL><LI><A HREF = "accelerate_intel.html">USER-INTEL package</A>
+<LI><A HREF = "accelerate_kokkos.html">KOKKOS package</A>
+<LI><A HREF = "accelerate_omp.html">USER-OMP package</A>
+<LI><A HREF = "accelerate_opt.html">OPT package</A> 
+</UL>
+<P>Here is a brief summary of what Makefile.machine changes are needed.
+Note that the Make.py tool, described in the next <A HREF = "#start_4">Section
+2.4</A> can automatically add the needed info to an existing
+machine Makefile, using simple command-line arguments.
+</P>
+<P>In src/MAKE/OPTIONS see the following Makefiles for examples of the
+changes described below:
+</P>
+<UL><LI>Makefile.intel_cpu
+<LI>Makefile.intel_phi
+<LI>Makefile.kokkos_omp
+<LI>Makefile.kokkos_cuda
+<LI>Makefile.kokkos_phi
+<LI>Makefile.omp 
+</UL>
+<P>For the USER-INTEL package, you have 2 choices when building.  You can
 build with CPU or Phi support.  The latter uses Xeon Phi chips in
-&#8220;offload&#8221; mode.  Each of these modes requires additional settings in
-your Makefile.machine for CCFLAGS and LINKFLAGS.</p>
-<p>For CPU mode (if using an Intel compiler):</p>
-<ul class="simple">
-<li>CCFLAGS: add -fopenmp, -DLAMMPS_MEMALIGN=64, -restrict, -xHost, -fno-alias, -ansi-alias, -override-limits</li>
-<li>LINKFLAGS: add -fopenmp</li>
-</ul>
-<p>For Phi mode add the following in addition to the CPU mode flags:</p>
-<ul class="simple">
-<li>CCFLAGS: add -DLMP_INTEL_OFFLOAD and</li>
-<li>LINKFLAGS: add -offload</li>
-</ul>
-<p>And also add this to CCFLAGS:</p>
-<pre class="literal-block">
--offload-option,mic,compiler,&quot;-fp-model fast=2 -mGLOB_default_function_attrs=&quot;gather_scatter_loop_unroll=4&quot;&quot;
-</pre>
-<p>For the KOKKOS package, you have 3 choices when building.  You can
+"offload" mode.  Each of these modes requires additional settings in
+your Makefile.machine for CCFLAGS and LINKFLAGS.
+</P>
+<P>For CPU mode (if using an Intel compiler):
+</P>
+<UL><LI>CCFLAGS: add -fopenmp, -DLAMMPS_MEMALIGN=64, -restrict, -xHost, -fno-alias, -ansi-alias, -override-limits
+<LI>LINKFLAGS: add -fopenmp 
+</UL>
+<P>For Phi mode add the following in addition to the CPU mode flags:
+</P>
+<UL><LI>CCFLAGS: add -DLMP_INTEL_OFFLOAD and 
+<LI>LINKFLAGS: add -offload 
+</UL>
+<P>And also add this to CCFLAGS:
+</P>
+<PRE>-offload-option,mic,compiler,"-fp-model fast=2 -mGLOB_default_function_attrs=\"gather_scatter_loop_unroll=4\"" 
+</PRE>
+<P>For the KOKKOS package, you have 3 choices when building.  You can
 build with OMP or Cuda or Phi support.  Phi support uses Xeon Phi
-chips in &#8220;native&#8221; mode.  This can be done by setting the following
-variables in your Makefile.machine:</p>
-<ul class="simple">
-<li>for OMP support, set OMP = yes</li>
-<li>for Cuda support, set OMP = yes and CUDA = yes</li>
-<li>for Phi support, set OMP = yes and MIC = yes</li>
-</ul>
-<p>These can also be set as additional arguments to the make command, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>make g++ OMP=yes MIC=yes
-</pre></div>
-</div>
-<p>Building the KOKKOS package with CUDA support requires a Makefile
-machine that uses the NVIDIA &#8220;nvcc&#8221; compiler, as well as an
-appropriate &#8220;arch&#8221; setting appropriate to the GPU hardware and NVIDIA
+chips in "native" mode.  This can be done by setting the following
+variables in your Makefile.machine:
+</P>
+<UL><LI>for OMP support, set OMP = yes
+<LI>for Cuda support, set OMP = yes and CUDA = yes
+<LI>for Phi support, set OMP = yes and MIC = yes 
+</UL>
+<P>These can also be set as additional arguments to the make command, e.g.
+</P>
+<PRE>make g++ OMP=yes MIC=yes 
+</PRE>
+<P>Building the KOKKOS package with CUDA support requires a Makefile
+machine that uses the NVIDIA "nvcc" compiler, as well as an
+appropriate "arch" setting appropriate to the GPU hardware and NVIDIA
 software you have on your machine.  See
 src/MAKE/OPTIONS/Makefile.kokkos_cuda for an example of such a machine
-Makefile.</p>
-<p>For the USER-OMP package, your Makefile.machine needs additional
-settings for CCFLAGS and LINKFLAGS.</p>
-<ul class="simple">
-<li>CCFLAGS: add -fopenmp and -restrict</li>
-<li>LINKFLAGS: add -fopenmp</li>
-</ul>
-<p>For the OPT package, your Makefile.machine needs an additional
-settings for CCFLAGS.</p>
-<ul class="simple">
-<li>CCFLAGS: add -restrict</li>
-</ul>
-<hr class="docutils" />
-</div>
-<div class="section" id="building-lammps-via-the-make-py-script">
-<span id="start-4"></span><h2>2.4. Building LAMMPS via the Make.py script<a class="headerlink" href="#building-lammps-via-the-make-py-script" title="Permalink to this headline">¶</a></h2>
-<p>The src directory includes a Make.py script, written in Python, which
+Makefile.
+</P>
+<P>For the USER-OMP package, your Makefile.machine needs additional
+settings for CCFLAGS and LINKFLAGS.
+</P>
+<UL><LI>CCFLAGS: add -fopenmp and -restrict
+<LI>LINKFLAGS: add -fopenmp 
+</UL>
+<P>For the OPT package, your Makefile.machine needs an additional
+settings for CCFLAGS.
+</P>
+<UL><LI>CCFLAGS: add -restrict 
+</UL>
+<HR>
+
+<H4><A NAME = "start_4"></A>2.4 Building LAMMPS via the Make.py script 
+</H4>
+<P>The src directory includes a Make.py script, written in Python, which
 can be used to automate various steps of the build process.  It is
 particularly useful for working with the accelerator packages, as well
-as other packages which require auxiliary libraries to be built.</p>
-<p>The goal of the Make.py tool is to allow any complex multi-step LAMMPS
+as other packages which require auxiliary libraries to be built.
+</P>
+<P>The goal of the Make.py tool is to allow any complex multi-step LAMMPS
 build to be performed as a single Make.py command.  And you can
 archive the commands, so they can be re-invoked later via the -r
-(redo) switch.  If you find some LAMMPS build procedure that can&#8217;t be
-done in a single Make.py command, let the developers know, and we&#8217;ll
-see if we can augment the tool.</p>
-<p>You can run Make.py from the src directory by typing either:</p>
-<div class="highlight-python"><div class="highlight"><pre>Make.py -h
-python Make.py -h
-</pre></div>
-</div>
-<p>which will give you help info about the tool.  For the former to work,
+(redo) switch.  If you find some LAMMPS build procedure that can't be
+done in a single Make.py command, let the developers know, and we'll
+see if we can augment the tool.
+</P>
+<P>You can run Make.py from the src directory by typing either:
+</P>
+<PRE>Make.py -h
+python Make.py -h 
+</PRE>
+<P>which will give you help info about the tool.  For the former to work,
 you may need to edit the first line of Make.py to point to your local
-Python.  And you may need to insure the script is executable:</p>
-<div class="highlight-python"><div class="highlight"><pre>chmod +x Make.py
-</pre></div>
-</div>
-<p>Here are examples of build tasks you can perform with Make.py:</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="58%" />
-<col width="42%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>Install/uninstall packages</td>
-<td>Make.py -p no-lib kokkos omp intel</td>
-</tr>
-<tr class="row-even"><td>Build specific auxiliary libs</td>
-<td>Make.py -a lib-atc lib-meam</td>
-</tr>
-<tr class="row-odd"><td>Build libs for all installed packages</td>
-<td>Make.py -p cuda gpu -gpu mode=double arch=31 -a lib-all</td>
-</tr>
-<tr class="row-even"><td>Create a Makefile from scratch with compiler and MPI settings</td>
-<td>Make.py -m none -cc g++ -mpi mpich -a file</td>
-</tr>
-<tr class="row-odd"><td>Augment Makefile.serial with settings for installed packages</td>
-<td>Make.py -p intel -intel cpu -m serial -a file</td>
-</tr>
-<tr class="row-even"><td>Add JPG and FFTW support to Makefile.mpi</td>
-<td>Make.py -m mpi -jpg -fft fftw -a file</td>
-</tr>
-<tr class="row-odd"><td>Build LAMMPS with a parallel make using Makefile.mpi</td>
-<td>Make.py -j 16 -m mpi -a exe</td>
-</tr>
-<tr class="row-even"><td>Build LAMMPS and libs it needs using Makefile.serial with accelerator settings</td>
-<td>Make.py -p gpu intel -intel cpu -a lib-all file serial</td>
-</tr>
-</tbody>
-</table>
-<p>The bench and examples directories give Make.py commands that can be
+Python.  And you may need to insure the script is executable:
+</P>
+<PRE>chmod +x Make.py 
+</PRE>
+<P>Here are examples of build tasks you can perform with Make.py:
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >Install/uninstall packages</TD><TD > Make.py -p no-lib kokkos omp intel</TD></TR>
+<TR><TD >Build specific auxiliary libs</TD><TD > Make.py -a lib-atc lib-meam</TD></TR>
+<TR><TD >Build libs for all installed packages</TD><TD > Make.py -p cuda gpu -gpu mode=double arch=31 -a lib-all</TD></TR>
+<TR><TD >Create a Makefile from scratch with compiler and MPI settings</TD><TD > Make.py -m none -cc g++ -mpi mpich -a file</TD></TR>
+<TR><TD >Augment Makefile.serial with settings for installed packages</TD><TD > Make.py -p intel -intel cpu -m serial -a file</TD></TR>
+<TR><TD >Add JPG and FFTW support to Makefile.mpi</TD><TD > Make.py -m mpi -jpg -fft fftw -a file</TD></TR>
+<TR><TD >Build LAMMPS with a parallel make using Makefile.mpi</TD><TD > Make.py -j 16 -m mpi -a exe</TD></TR>
+<TR><TD >Build LAMMPS and libs it needs using Makefile.serial with accelerator settings</TD><TD > Make.py -p gpu intel -intel cpu -a lib-all file serial 
+</TD></TR></TABLE></DIV>
+
+<P>The bench and examples directories give Make.py commands that can be
 used to build LAMMPS with the various packages and options needed to
 run all the benchmark and example input scripts.  See these files for
-more details:</p>
-<ul class="simple">
-<li>bench/README</li>
-<li>bench/FERMI/README</li>
-<li>bench/KEPLER/README</li>
-<li>bench/PHI/README</li>
-<li>examples/README</li>
-<li>examples/accelerate/README</li>
-<li>examples/accelerate/make.list</li>
-</ul>
-<p>All of the Make.py options and syntax help can be accessed by using
-the &#8220;-h&#8221; switch.</p>
-<p>E.g. typing &#8220;Make.py -h&#8221; gives</p>
-<div class="highlight-python"><div class="highlight"><pre>Syntax: Make.py switch args ...
+more details:
+</P>
+<UL><LI>bench/README
+<LI>bench/FERMI/README
+<LI>bench/KEPLER/README
+<LI>bench/PHI/README
+<LI>examples/README
+<LI>examples/accelerate/README
+<LI>examples/accelerate/make.list 
+</UL>
+<P>All of the Make.py options and syntax help can be accessed by using
+the "-h" switch.
+</P>
+<P>E.g. typing "Make.py -h" gives
+</P>
+<PRE>Syntax: Make.py switch args ...
   switches can be listed in any order
   help switch:
     -h prints help and syntax for all other specified switches
@@ -1040,80 +1001,82 @@ the &#8220;-h&#8221; switch.</p>
     -atc, -awpmd, -colvars, -cuda
     -gpu, -meam, -poems, -qmmm, -reax
   switches for build and makefile options:
-    -intel, -kokkos, -cc, -mpi, -fft, -jpg, -png
-</pre></div>
-</div>
-<p>Using the &#8220;-h&#8221; switch with other switches and actions gives additional
-info on all the other specified switches or actions.  The &#8220;-h&#8221; can be
+    -intel, -kokkos, -cc, -mpi, -fft, -jpg, -png 
+</PRE>
+<P>Using the "-h" switch with other switches and actions gives additional
+info on all the other specified switches or actions.  The "-h" can be
 anywhere in the command-line and the other switches do not need their
-arguments.  E.g. type &#8220;Make.py -h -d -atc -intel&#8221; will print:</p>
-<div class="highlight-python"><div class="highlight"><pre>-d dir
+arguments.  E.g. type "Make.py -h -d -atc -intel" will print:
+</P>
+<PRE>-d dir
   dir = LAMMPS home dir
-  if -d not specified, working dir must be lammps/src
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>-atc make=suffix lammps=suffix2
+  if -d not specified, working dir must be lammps/src 
+</PRE>
+<PRE>-atc make=suffix lammps=suffix2
   all args are optional and can be in any order
   make = use Makefile.suffix (def = g++)
-  lammps = use Makefile.lammps.suffix2 (def = EXTRAMAKE in makefile)
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>-intel mode
+  lammps = use Makefile.lammps.suffix2 (def = EXTRAMAKE in makefile) 
+</PRE>
+<PRE>-intel mode
   mode = cpu or phi (def = cpu)
-    build Intel package for CPU or Xeon Phi
-</pre></div>
-</div>
-<p>Note that Make.py never overwrites an existing Makefile.machine.
+    build Intel package for CPU or Xeon Phi 
+</PRE>
+<P>Note that Make.py never overwrites an existing Makefile.machine.
 Instead, it creates src/MAKE/MINE/Makefile.auto, which you can save or
 rename if desired.  Likewise it creates an executable named
-src/lmp_auto, which you can rename using the -o switch if desired.</p>
-<p>The most recently executed Make.py commmand is saved in
-src/Make.py.last.  You can use the &#8220;-r&#8221; switch (for redo) to re-invoke
+src/lmp_auto, which you can rename using the -o switch if desired.
+</P>
+<P>The most recently executed Make.py commmand is saved in
+src/Make.py.last.  You can use the "-r" switch (for redo) to re-invoke
 the last command, or you can save a sequence of one or more Make.py
-commands to a file and invoke the file of commands using &#8220;-r&#8221;.  You
+commands to a file and invoke the file of commands using "-r".  You
 can also label the commands in the file and invoke one or more of them
-by name.</p>
-<p>A typical use of Make.py is to start with a valid Makefile.machine for
+by name.
+</P>
+<P>A typical use of Make.py is to start with a valid Makefile.machine for
 your system, that works for a vanilla LAMMPS build, i.e. when optional
 packages are not installed.  You can then use Make.py to add various
 settings (FFT, JPG, PNG) to the Makefile.machine as well as change its
 compiler and MPI options.  You can also add additional packages to the
-build, as well as build the needed supporting libraries.</p>
-<p>You can also use Make.py to create a new Makefile.machine from
-scratch, using the &#8220;-m none&#8221; switch, if you also specify what compiler
-and MPI options to use, via the &#8220;-cc&#8221; and &#8220;-mpi&#8221; switches.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="building-lammps-as-a-library">
-<span id="start-5"></span><h2>2.5. Building LAMMPS as a library<a class="headerlink" href="#building-lammps-as-a-library" title="Permalink to this headline">¶</a></h2>
-<p>LAMMPS can be built as either a static or shared library, which can
+build, as well as build the needed supporting libraries.
+</P>
+<P>You can also use Make.py to create a new Makefile.machine from
+scratch, using the "-m none" switch, if you also specify what compiler
+and MPI options to use, via the "-cc" and "-mpi" switches.
+</P>
+<HR>
+
+<H4><A NAME = "start_5"></A>2.5 Building LAMMPS as a library 
+</H4>
+<P>LAMMPS can be built as either a static or shared library, which can
 then be called from another application or a scripting language.  See
-<a class="reference internal" href="Section_howto.html#howto-10"><span>this section</span></a> for more info on coupling
-LAMMPS to other codes.  See <a class="reference internal" href="Section_python.html"><em>this section</em></a> for
-more info on wrapping and running LAMMPS from Python.</p>
-<div class="section" id="static-library">
-<h3>2.5.1. <strong>Static library:</strong><a class="headerlink" href="#static-library" title="Permalink to this headline">¶</a></h3>
-<p>To build LAMMPS as a static library (<a href="#id7"><span class="problematic" id="id8">*</span></a>.a file on Linux), type</p>
-<div class="highlight-python"><div class="highlight"><pre>make foo mode=lib
-</pre></div>
-</div>
-<p>where foo is the machine name.  This kind of library is typically used
+<A HREF = "Section_howto.html#howto_10">this section</A> for more info on coupling
+LAMMPS to other codes.  See <A HREF = "Section_python.html">this section</A> for
+more info on wrapping and running LAMMPS from Python.
+</P>
+<H5><B>Static library:</B> 
+</H5>
+<P>To build LAMMPS as a static library (*.a file on Linux), type
+</P>
+<PRE>make foo mode=lib 
+</PRE>
+<P>where foo is the machine name.  This kind of library is typically used
 to statically link a driver application to LAMMPS, so that you can
 insure all dependencies are satisfied at compile time.  This will use
 the ARCHIVE and ARFLAGS settings in src/MAKE/Makefile.foo.  The build
 will create the file liblammps_foo.a which another application can
 link to.  It will also create a soft link liblammps.a, which will
-point to the most recently built static library.</p>
-</div>
-<div class="section" id="shared-library">
-<h3>2.5.2. <strong>Shared library:</strong><a class="headerlink" href="#shared-library" title="Permalink to this headline">¶</a></h3>
-<p>To build LAMMPS as a shared library (<a href="#id9"><span class="problematic" id="id10">*</span></a>.so file on Linux), which can be
-dynamically loaded, e.g. from Python, type</p>
-<div class="highlight-python"><div class="highlight"><pre>make foo mode=shlib
-</pre></div>
-</div>
-<p>where foo is the machine name.  This kind of library is required when
-wrapping LAMMPS with Python; see <a class="reference internal" href="Section_python.html"><em>Section_python</em></a>
+point to the most recently built static library.
+</P>
+<H5><B>Shared library:</B> 
+</H5>
+<P>To build LAMMPS as a shared library (*.so file on Linux), which can be
+dynamically loaded, e.g. from Python, type
+</P>
+<PRE>make foo mode=shlib 
+</PRE>
+<P>where foo is the machine name.  This kind of library is required when
+wrapping LAMMPS with Python; see <A HREF = "Section_python.html">Section_python</A>
 for details.  This will use the SHFLAGS and SHLIBFLAGS settings in
 src/MAKE/Makefile.foo and perform the build in the directory
 Obj_shared_foo.  This is so that each file can be compiled with the
@@ -1121,8 +1084,9 @@ Obj_shared_foo.  This is so that each file can be compiled with the
 build will create the file liblammps_foo.so which another application
 can link to dyamically.  It will also create a soft link liblammps.so,
 which will point to the most recently built shared library.  This is
-the file the Python wrapper loads by default.</p>
-<p>Note that for a shared library to be usable by a calling program, all
+the file the Python wrapper loads by default.
+</P>
+<P>Note that for a shared library to be usable by a calling program, all
 the auxiliary libraries it depends on must also exist as shared
 libraries.  This will be the case for libraries included with LAMMPS,
 such as the dummy MPI library in src/STUBS or any package libraries in
@@ -1131,316 +1095,349 @@ the -fPIC switch.  However, if a library like MPI or FFTW does not
 exist as a shared library, the shared library build will generate an
 error.  This means you will need to install a shared library version
 of the auxiliary library.  The build instructions for the library
-should tell you how to do this.</p>
-<p>Here is an example of such errors when the system FFTW or provided
-lib/colvars library have not been built as shared libraries:</p>
-<div class="highlight-python"><div class="highlight"><pre>/usr/bin/ld: /usr/local/lib/libfftw3.a(mapflags.o): relocation
-R_X86_64_32 against `.rodata&#39; can not be used when making a shared
+should tell you how to do this.
+</P>
+<P>Here is an example of such errors when the system FFTW or provided
+lib/colvars library have not been built as shared libraries:
+</P>
+<PRE>/usr/bin/ld: /usr/local/lib/libfftw3.a(mapflags.o): relocation
+R_X86_64_32 against `.rodata' can not be used when making a shared
 object; recompile with -fPIC
-/usr/local/lib/libfftw3.a: could not read symbols: Bad value
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>/usr/bin/ld: ../../lib/colvars/libcolvars.a(colvarmodule.o):
-relocation R_X86_64_32 against `__pthread_key_create&#39; can not be used
+/usr/local/lib/libfftw3.a: could not read symbols: Bad value 
+</PRE>
+<PRE>/usr/bin/ld: ../../lib/colvars/libcolvars.a(colvarmodule.o):
+relocation R_X86_64_32 against `__pthread_key_create' can not be used
 when making a shared object; recompile with -fPIC
-../../lib/colvars/libcolvars.a: error adding symbols: Bad value
-</pre></div>
-</div>
-<p>As an example, here is how to build and install the <a class="reference external" href="http://www-unix.mcs.anl.gov/mpi">MPICH library</a>, a popular open-source version of MPI, distributed by
+../../lib/colvars/libcolvars.a: error adding symbols: Bad value 
+</PRE>
+<P>As an example, here is how to build and install the <A HREF = "http://www-unix.mcs.anl.gov/mpi">MPICH
+library</A>, a popular open-source version of MPI, distributed by
 Argonne National Labs, as a shared library in the default
-/usr/local/lib location:</p>
-<div class="highlight-python"><div class="highlight"><pre>./configure --enable-shared
+/usr/local/lib location:
+</P>
+
+
+<PRE>./configure --enable-shared
 make
-make install
-</pre></div>
-</div>
-<p>You may need to use &#8220;sudo make install&#8221; in place of the last line if
+make install 
+</PRE>
+<P>You may need to use "sudo make install" in place of the last line if
 you do not have write privileges for /usr/local/lib.  The end result
-should be the file /usr/local/lib/libmpich.so.</p>
-</div>
-<div class="section" id="additional-requirement-for-using-a-shared-library">
-<h3>2.5.3. <strong>Additional requirement for using a shared library:</strong><a class="headerlink" href="#additional-requirement-for-using-a-shared-library" title="Permalink to this headline">¶</a></h3>
-<p>The operating system finds shared libraries to load at run-time using
+should be the file /usr/local/lib/libmpich.so.
+</P>
+<H5><B>Additional requirement for using a shared library:</B> 
+</H5>
+<P>The operating system finds shared libraries to load at run-time using
 the environment variable LD_LIBRARY_PATH.  So you may wish to copy the
 file src/liblammps.so or src/liblammps_g++.so (for example) to a place
 the system can find it by default, such as /usr/local/lib, or you may
 wish to add the LAMMPS src directory to LD_LIBRARY_PATH, so that the
 current version of the shared library is always available to programs
-that use it.</p>
-<p>For the csh or tcsh shells, you would add something like this to your
-~/.cshrc file:</p>
-<div class="highlight-python"><div class="highlight"><pre>setenv LD_LIBRARY_PATH $*LD_LIBRARY_PATH*:/home/sjplimp/lammps/src
-</pre></div>
-</div>
-</div>
-<div class="section" id="calling-the-lammps-library">
-<h3>2.5.4. <strong>Calling the LAMMPS library:</strong><a class="headerlink" href="#calling-the-lammps-library" title="Permalink to this headline">¶</a></h3>
-<p>Either flavor of library (static or shared0 allows one or more LAMMPS
-objects to be instantiated from the calling program.</p>
-<p>When used from a C++ program, all of LAMMPS is wrapped in a LAMMPS_NS
+that use it.
+</P>
+<P>For the csh or tcsh shells, you would add something like this to your
+~/.cshrc file:
+</P>
+<PRE>setenv LD_LIBRARY_PATH $<I>LD_LIBRARY_PATH</I>:/home/sjplimp/lammps/src 
+</PRE>
+<H5><B>Calling the LAMMPS library:</B> 
+</H5>
+<P>Either flavor of library (static or shared0 allows one or more LAMMPS
+objects to be instantiated from the calling program.
+</P>
+<P>When used from a C++ program, all of LAMMPS is wrapped in a LAMMPS_NS
 namespace; you can safely use any of its classes and methods from
-within the calling code, as needed.</p>
-<p>When used from a C or Fortran program or a scripting language like
+within the calling code, as needed.
+</P>
+<P>When used from a C or Fortran program or a scripting language like
 Python, the library has a simple function-style interface, provided in
-src/library.cpp and src/library.h.</p>
-<p>See the sample codes in examples/COUPLE/simple for examples of C++ and
+src/library.cpp and src/library.h.
+</P>
+<P>See the sample codes in examples/COUPLE/simple for examples of C++ and
 C and Fortran codes that invoke LAMMPS thru its library interface.
 There are other examples as well in the COUPLE directory which are
-discussed in <a class="reference internal" href="Section_howto.html#howto-10"><span>Section_howto 10</span></a> of the
-manual.  See <a class="reference internal" href="Section_python.html"><em>Section_python</em></a> of the manual for a
+discussed in <A HREF = "Section_howto.html#howto_10">Section_howto 10</A> of the
+manual.  See <A HREF = "Section_python.html">Section_python</A> of the manual for a
 description of the Python wrapper provided with LAMMPS that operates
-through the LAMMPS library interface.</p>
-<p>The files src/library.cpp and library.h define the C-style API for
-using LAMMPS as a library.  See <a class="reference internal" href="Section_howto.html#howto-19"><span>Section_howto 19</span></a> of the manual for a description of the
-interface and how to extend it for your needs.</p>
-<hr class="docutils" />
-</div>
-</div>
-<div class="section" id="running-lammps">
-<span id="start-6"></span><h2>2.6. Running LAMMPS<a class="headerlink" href="#running-lammps" title="Permalink to this headline">¶</a></h2>
-<p>By default, LAMMPS runs by reading commands from standard input.  Thus
-if you run the LAMMPS executable by itself, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">lmp_linux</span>
-</pre></div>
-</div>
-<p>it will simply wait, expecting commands from the keyboard.  Typically
+through the LAMMPS library interface.
+</P>
+<P>The files src/library.cpp and library.h define the C-style API for
+using LAMMPS as a library.  See <A HREF = "Section_howto.html#howto_19">Section_howto
+19</A> of the manual for a description of the
+interface and how to extend it for your needs.
+</P>
+<HR>
+
+<H4><A NAME = "start_6"></A>2.6 Running LAMMPS 
+</H4>
+<P>By default, LAMMPS runs by reading commands from standard input.  Thus
+if you run the LAMMPS executable by itself, e.g.
+</P>
+<PRE>lmp_linux 
+</PRE>
+<P>it will simply wait, expecting commands from the keyboard.  Typically
 you should put commands in an input script and use I/O redirection,
-e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>lmp_linux &lt; in.file
-</pre></div>
-</div>
-<p>For parallel environments this should also work.  If it does not, use
-the &#8216;-in&#8217; command-line switch, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>lmp_linux -in in.file
-</pre></div>
-</div>
-<p><a class="reference internal" href="Section_commands.html"><em>This section</em></a> describes how input scripts are
-structured and what commands they contain.</p>
-<p>You can test LAMMPS on any of the sample inputs provided in the
+e.g.
+</P>
+<PRE>lmp_linux < in.file 
+</PRE>
+<P>For parallel environments this should also work.  If it does not, use
+the '-in' command-line switch, e.g.
+</P>
+<PRE>lmp_linux -in in.file 
+</PRE>
+<P><A HREF = "Section_commands.html">This section</A> describes how input scripts are
+structured and what commands they contain.
+</P>
+<P>You can test LAMMPS on any of the sample inputs provided in the
 examples or bench directory.  Input scripts are named in.* and sample
 outputs are named log.*.name.P where name is a machine and P is the
-number of processors it was run on.</p>
-<p>Here is how you might run a standard Lennard-Jones benchmark on a
-Linux box, using mpirun to launch a parallel job:</p>
-<div class="highlight-python"><div class="highlight"><pre>cd src
+number of processors it was run on.
+</P>
+<P>Here is how you might run a standard Lennard-Jones benchmark on a
+Linux box, using mpirun to launch a parallel job:
+</P>
+<PRE>cd src
 make linux
 cp lmp_linux ../bench
 cd ../bench
-mpirun -np 4 lmp_linux &lt; in.lj
-</pre></div>
-</div>
-<p>See <a class="reference external" href="http://lammps.sandia.gov/bench.html">this page</a> for timings for this and the other benchmarks on
+mpirun -np 4 lmp_linux < in.lj 
+</PRE>
+<P>See <A HREF = "http://lammps.sandia.gov/bench.html">this page</A> for timings for this and the other benchmarks on
 various platforms.  Note that some of the example scripts require
-LAMMPS to be built with one or more of its optional packages.</p>
-<hr class="docutils" />
-<p>On a Windows box, you can skip making LAMMPS and simply download an
+LAMMPS to be built with one or more of its optional packages.
+</P>
+
+
+<HR>
+
+<P>On a Windows box, you can skip making LAMMPS and simply download an
 executable, as described above, though the pre-packaged executables
-include only certain packages.</p>
-<p>To run a LAMMPS executable on a Windows machine, first decide whether
+include only certain packages.
+</P>
+<P>To run a LAMMPS executable on a Windows machine, first decide whether
 you want to download the non-MPI (serial) or the MPI (parallel)
 version of the executable. Download and save the version you have
-chosen.</p>
-<p>For the non-MPI version, follow these steps:</p>
-<ul class="simple">
-<li>Get a command prompt by going to Start-&gt;Run... ,
-then typing &#8220;cmd&#8221;.</li>
-<li>Move to the directory where you have saved lmp_win_no-mpi.exe
-(e.g. by typing: cd &#8220;Documents&#8221;).</li>
-<li>At the command prompt, type &#8220;lmp_win_no-mpi -in in.lj&#8221;, replacing in.lj
-with the name of your LAMMPS input script.</li>
-</ul>
-<p>For the MPI version, which allows you to run LAMMPS under Windows on
-multiple processors, follow these steps:</p>
-<ul class="simple">
-<li>Download and install
-<a class="reference external" href="http://www.mcs.anl.gov/research/projects/mpich2/downloads/index.php?s=downloads">MPICH2</a>
-for Windows.</li>
-<li>You&#8217;ll need to use the mpiexec.exe and smpd.exe files from the MPICH2
+chosen.
+</P>
+<P>For the non-MPI version, follow these steps:
+</P>
+<UL><LI>Get a command prompt by going to Start->Run... , 
+then typing "cmd". 
+
+<LI>Move to the directory where you have saved lmp_win_no-mpi.exe
+(e.g. by typing: cd "Documents"). 
+
+<LI>At the command prompt, type "lmp_win_no-mpi -in in.lj", replacing in.lj
+with the name of your LAMMPS input script. 
+</UL>
+<P>For the MPI version, which allows you to run LAMMPS under Windows on 
+multiple processors, follow these steps:
+</P>
+<UL><LI>Download and install
+<A HREF = "http://www.mcs.anl.gov/research/projects/mpich2/downloads/index.php?s=downloads">MPICH2</A>
+for Windows. 
+
+<LI>You'll need to use the mpiexec.exe and smpd.exe files from the MPICH2
 package. Put them in same directory (or path) as the LAMMPS Windows
-executable.</li>
-<li>Get a command prompt by going to Start-&gt;Run... ,
-then typing &#8220;cmd&#8221;.</li>
-<li>Move to the directory where you have saved lmp_win_mpi.exe
-(e.g. by typing: cd &#8220;Documents&#8221;).</li>
-<li>Then type something like this: &#8220;mpiexec -localonly 4 lmp_win_mpi -in
-in.lj&#8221;, replacing in.lj with the name of your LAMMPS input script.</li>
-<li>Note that you may need to provide smpd with a passphrase (it doesn&#8217;t
-matter what you type).</li>
-<li>In this mode, output may not immediately show up on the screen, so if
+executable. 
+
+<LI>Get a command prompt by going to Start->Run... , 
+then typing "cmd". 
+
+<LI>Move to the directory where you have saved lmp_win_mpi.exe
+(e.g. by typing: cd "Documents"). 
+
+<LI>Then type something like this: "mpiexec -localonly 4 lmp_win_mpi -in
+in.lj", replacing in.lj with the name of your LAMMPS input script. 
+
+<LI>Note that you may need to provide smpd with a passphrase (it doesn't
+matter what you type). 
+
+<LI>In this mode, output may not immediately show up on the screen, so if
 your input script takes a long time to execute, you may need to be
 patient before the output shows up. :l Alternatively, you can still
 use this executable to run on a single processor by typing something
-like: &#8220;lmp_win_mpi -in in.lj&#8221;.</li>
-</ul>
-<hr class="docutils" />
-<p>The screen output from LAMMPS is described in the next section.  As it
-runs, LAMMPS also writes a log.lammps file with the same information.</p>
-<p>Note that this sequence of commands copies the LAMMPS executable
+like: "lmp_win_mpi -in in.lj". 
+</UL>
+<HR>
+
+<P>The screen output from LAMMPS is described in the next section.  As it
+runs, LAMMPS also writes a log.lammps file with the same information.
+</P>
+<P>Note that this sequence of commands copies the LAMMPS executable
 (lmp_linux) to the directory with the input files.  This may not be
 necessary, but some versions of MPI reset the working directory to
 where the executable is, rather than leave it as the directory where
 you launch mpirun from (if you launch lmp_linux on its own and not
 under mpirun).  If that happens, LAMMPS will look for additional input
 files and write its output files to the executable directory, rather
-than your working directory, which is probably not what you want.</p>
-<p>If LAMMPS encounters errors in the input script or while running a
+than your working directory, which is probably not what you want.
+</P>
+<P>If LAMMPS encounters errors in the input script or while running a
 simulation it will print an ERROR message and stop or a WARNING
-message and continue.  See <a class="reference internal" href="Section_errors.html"><em>Section_errors</em></a> for a
-discussion of the various kinds of errors LAMMPS can or can&#8217;t detect,
-a list of all ERROR and WARNING messages, and what to do about them.</p>
-<p>LAMMPS can run a problem on any number of processors, including a
+message and continue.  See <A HREF = "Section_errors.html">Section_errors</A> for a
+discussion of the various kinds of errors LAMMPS can or can't detect,
+a list of all ERROR and WARNING messages, and what to do about them.
+</P>
+<P>LAMMPS can run a problem on any number of processors, including a
 single processor.  In theory you should get identical answers on any
 number of processors and on any machine.  In practice, numerical
 round-off can cause slight differences and eventual divergence of
-molecular dynamics phase space trajectories.</p>
-<p>LAMMPS can run as large a problem as will fit in the physical memory
+molecular dynamics phase space trajectories.
+</P>
+<P>LAMMPS can run as large a problem as will fit in the physical memory
 of one or more processors.  If you run out of memory, you must run on
-more processors or setup a smaller problem.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="command-line-options">
-<span id="start-7"></span><h2>2.7. Command-line options<a class="headerlink" href="#command-line-options" title="Permalink to this headline">¶</a></h2>
-<p>At run time, LAMMPS recognizes several optional command-line switches
+more processors or setup a smaller problem.
+</P>
+<HR>
+
+<H4><A NAME = "start_7"></A>2.7 Command-line options 
+</H4>
+<P>At run time, LAMMPS recognizes several optional command-line switches
 which may be used in any order.  Either the full word or a one-or-two
-letter abbreviation can be used:</p>
-<ul class="simple">
-<li>-c or -cuda</li>
-<li>-e or -echo</li>
-<li>-h or -help</li>
-<li>-i or -in</li>
-<li>-k or -kokkos</li>
-<li>-l or -log</li>
-<li>-nc or -nocite</li>
-<li>-pk or -package</li>
-<li>-p or -partition</li>
-<li>-pl or -plog</li>
-<li>-ps or -pscreen</li>
-<li>-r or -restart</li>
-<li>-ro or -reorder</li>
-<li>-sc or -screen</li>
-<li>-sf or -suffix</li>
-<li>-v or -var</li>
-</ul>
-<p>For example, lmp_ibm might be launched as follows:</p>
-<div class="highlight-python"><div class="highlight"><pre>mpirun -np 16 lmp_ibm -v f tmp.out -l my.log -sc none &lt; in.alloy
-mpirun -np 16 lmp_ibm -var f tmp.out -log my.log -screen none &lt; in.alloy
-</pre></div>
-</div>
-<p>Here are the details on the options:</p>
-<div class="highlight-python"><div class="highlight"><pre>-cuda on/off
-</pre></div>
-</div>
-<p>Explicitly enable or disable CUDA support, as provided by the
+letter abbreviation can be used:
+</P>
+<UL><LI>-c or -cuda
+<LI>-e or -echo
+<LI>-h or -help
+<LI>-i or -in
+<LI>-k or -kokkos
+<LI>-l or -log
+<LI>-nc or -nocite
+<LI>-pk or -package
+<LI>-p or -partition
+<LI>-pl or -plog
+<LI>-ps or -pscreen
+<LI>-r or -restart
+<LI>-ro or -reorder
+<LI>-sc or -screen
+<LI>-sf or -suffix
+<LI>-v or -var 
+</UL>
+<P>For example, lmp_ibm might be launched as follows:
+</P>
+<PRE>mpirun -np 16 lmp_ibm -v f tmp.out -l my.log -sc none < in.alloy
+mpirun -np 16 lmp_ibm -var f tmp.out -log my.log -screen none < in.alloy 
+</PRE>
+<P>Here are the details on the options:
+</P>
+<PRE>-cuda on/off 
+</PRE>
+<P>Explicitly enable or disable CUDA support, as provided by the
 USER-CUDA package.  Even if LAMMPS is built with this package, as
-described above in <a class="reference internal" href="#start-3"><span>Section 2.3</span></a>, this switch must be set to
+described above in <A HREF = "#start_3">Section 2.3</A>, this switch must be set to
 enable running with the CUDA-enabled styles the package provides.  If
 the switch is not set (the default), LAMMPS will operate as if the
 USER-CUDA package were not installed; i.e. you can run standard LAMMPS
-or with the GPU package, for testing or benchmarking purposes.</p>
-<div class="highlight-python"><div class="highlight"><pre>-echo style
-</pre></div>
-</div>
-<p>Set the style of command echoing.  The style can be <em>none</em> or <em>screen</em>
-or <em>log</em> or <em>both</em>.  Depending on the style, each command read from
+or with the GPU package, for testing or benchmarking purposes.
+</P>
+<PRE>-echo style 
+</PRE>
+<P>Set the style of command echoing.  The style can be <I>none</I> or <I>screen</I>
+or <I>log</I> or <I>both</I>.  Depending on the style, each command read from
 the input script will be echoed to the screen and/or logfile.  This
 can be useful to figure out which line of your script is causing an
-input error.  The default value is <em>log</em>.  The echo style can also be
-set by using the <a class="reference internal" href="echo.html"><em>echo</em></a> command in the input script itself.</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="o">-</span><span class="n">help</span>
-</pre></div>
-</div>
-<p>Print a brief help summary and a list of options compiled into this
+input error.  The default value is <I>log</I>.  The echo style can also be
+set by using the <A HREF = "echo.html">echo</A> command in the input script itself.
+</P>
+<PRE>-help 
+</PRE>
+<P>Print a brief help summary and a list of options compiled into this
 executable for each LAMMPS style (atom_style, fix, compute,
 pair_style, bond_style, etc).  This can tell you if the command you
 want to use was included via the appropriate package at compile time.
 LAMMPS will print the info and immediately exit if this switch is
-used.</p>
-<div class="highlight-python"><div class="highlight"><pre>-in file
-</pre></div>
-</div>
-<p>Specify a file to use as an input script.  This is an optional switch
+used.
+</P>
+<PRE>-in file 
+</PRE>
+<P>Specify a file to use as an input script.  This is an optional switch
 when running LAMMPS in one-partition mode.  If it is not specified,
 LAMMPS reads its script from standard input, typically from a script
-via I/O redirection; e.g. lmp_linux &lt; in.run.  I/O redirection should
+via I/O redirection; e.g. lmp_linux < in.run.  I/O redirection should
 also work in parallel, but if it does not (in the unlikely case that
 an MPI implementation does not support it), then use the -in flag.
 Note that this is a required switch when running LAMMPS in
 multi-partition mode, since multiple processors cannot all read from
-stdin.</p>
-<div class="highlight-python"><div class="highlight"><pre>-kokkos on/off keyword/value ...
-</pre></div>
-</div>
-<p>Explicitly enable or disable KOKKOS support, as provided by the KOKKOS
+stdin.
+</P>
+<PRE>-kokkos on/off keyword/value ... 
+</PRE>
+<P>Explicitly enable or disable KOKKOS support, as provided by the KOKKOS
 package.  Even if LAMMPS is built with this package, as described
-above in <a class="reference internal" href="#start-3"><span>Section 2.3</span></a>, this switch must be set to enable
+above in <A HREF = "#start_3">Section 2.3</A>, this switch must be set to enable
 running with the KOKKOS-enabled styles the package provides.  If the
 switch is not set (the default), LAMMPS will operate as if the KOKKOS
 package were not installed; i.e. you can run standard LAMMPS or with
 the GPU or USER-CUDA or USER-OMP packages, for testing or benchmarking
-purposes.</p>
-<p>Additional optional keyword/value pairs can be specified which
+purposes.
+</P>
+<P>Additional optional keyword/value pairs can be specified which
 determine how Kokkos will use the underlying hardware on your
 platform.  These settings apply to each MPI task you launch via the
-&#8220;mpirun&#8221; or &#8220;mpiexec&#8221; command.  You may choose to run one or more MPI
+"mpirun" or "mpiexec" command.  You may choose to run one or more MPI
 tasks per physical node.  Note that if you are running on a desktop
 machine, you typically have one physical node.  On a cluster or
-supercomputer there may be dozens or 1000s of physical nodes.</p>
-<p>Either the full word or an abbreviation can be used for the keywords.
+supercomputer there may be dozens or 1000s of physical nodes.
+</P>
+<P>Either the full word or an abbreviation can be used for the keywords.
 Note that the keywords do not use a leading minus sign.  I.e. the
-keyword is &#8220;t&#8221;, not &#8220;-t&#8221;.  Also note that each of the keywords has a
+keyword is "t", not "-t".  Also note that each of the keywords has a
 default setting.  Example of when to use these options and what
-settings to use on different platforms is given in <span class="xref std std-ref">Section 5.8</span>.</p>
-<ul class="simple">
-<li>d or device</li>
-<li>g or gpus</li>
-<li>t or threads</li>
-<li>n or numa</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>device Nd
-</pre></div>
-</div>
-<p>This option is only relevant if you built LAMMPS with CUDA=yes, you
+settings to use on different platforms is given in <A HREF = "Section_accelerate.html#acc_8">Section
+5.8</A>.
+</P>
+<UL><LI>d or device
+<LI>g or gpus
+<LI>t or threads
+<LI>n or numa 
+</UL>
+<PRE>device Nd 
+</PRE>
+<P>This option is only relevant if you built LAMMPS with CUDA=yes, you
 have more than one GPU per node, and if you are running with only one
 MPI task per node.  The Nd setting is the ID of the GPU on the node to
 run on.  By default Nd = 0.  If you have multiple GPUs per node, they
 have consecutive IDs numbered as 0,1,2,etc.  This setting allows you
 to launch multiple independent jobs on the node, each with a single
-MPI task per node, and assign each job to run on a different GPU.</p>
-<div class="highlight-python"><div class="highlight"><pre>gpus Ng Ns
-</pre></div>
-</div>
-<p>This option is only relevant if you built LAMMPS with CUDA=yes, you
+MPI task per node, and assign each job to run on a different GPU.
+</P>
+<PRE>gpus Ng Ns 
+</PRE>
+<P>This option is only relevant if you built LAMMPS with CUDA=yes, you
 have more than one GPU per node, and you are running with multiple MPI
 tasks per node (up to one per GPU).  The Ng setting is how many GPUs
 you will use.  The Ns setting is optional.  If set, it is the ID of a
 GPU to skip when assigning MPI tasks to GPUs.  This may be useful if
 your desktop system reserves one GPU to drive the screen and the rest
 are intended for computational work like running LAMMPS.  By default
-Ng = 1 and Ns is not set.</p>
-<p>Depending on which flavor of MPI you are running, LAMMPS will look for
-one of these 3 environment variables</p>
-<div class="highlight-python"><div class="highlight"><pre>SLURM_LOCALID (various MPI variants compiled with SLURM support)
+Ng = 1 and Ns is not set.
+</P>
+<P>Depending on which flavor of MPI you are running, LAMMPS will look for
+one of these 3 environment variables
+</P>
+<PRE>SLURM_LOCALID (various MPI variants compiled with SLURM support)
 MV2_COMM_WORLD_LOCAL_RANK (Mvapich)
-OMPI_COMM_WORLD_LOCAL_RANK (OpenMPI)
-</pre></div>
-</div>
-<p>which are initialized by the &#8220;srun&#8221;, &#8220;mpirun&#8221; or &#8220;mpiexec&#8221; commands.
+OMPI_COMM_WORLD_LOCAL_RANK (OpenMPI) 
+</PRE>
+<P>which are initialized by the "srun", "mpirun" or "mpiexec" commands.
 The environment variable setting for each MPI rank is used to assign a
-unique GPU ID to the MPI task.</p>
-<div class="highlight-python"><div class="highlight"><pre>threads Nt
-</pre></div>
-</div>
-<p>This option assigns Nt number of threads to each MPI task for
+unique GPU ID to the MPI task.
+</P>
+<PRE>threads Nt 
+</PRE>
+<P>This option assigns Nt number of threads to each MPI task for
 performing work when Kokkos is executing in OpenMP or pthreads mode.
 The default is Nt = 1, which essentially runs in MPI-only mode.  If
 there are Np MPI tasks per physical node, you generally want Np*Nt =
 the number of physical cores per node, to use your available hardware
 optimally.  This also sets the number of threads used by the host when
-LAMMPS is compiled with CUDA=yes.</p>
-<div class="highlight-python"><div class="highlight"><pre>numa Nm
-</pre></div>
-</div>
-<p>This option is only relevant when using pthreads with hwloc support.
+LAMMPS is compiled with CUDA=yes.
+</P>
+<PRE>numa Nm 
+</PRE>
+<P>This option is only relevant when using pthreads with hwloc support.
 In this case Nm defines the number of NUMA regions (typicaly sockets)
 on a node which will be utilizied by a single MPI rank.  By default Nm
 = 1.  If this option is used the total number of worker-threads per
@@ -1448,46 +1445,47 @@ MPI rank is threads*numa.  Currently it is always almost better to
 assign at least one MPI rank per NUMA region, and leave numa set to
 its default value of 1. This is because letting a single process span
 multiple NUMA regions induces a significant amount of cross NUMA data
-traffic which is slow.</p>
-<div class="highlight-python"><div class="highlight"><pre>-log file
-</pre></div>
-</div>
-<p>Specify a log file for LAMMPS to write status information to.  In
+traffic which is slow.
+</P>
+<PRE>-log file 
+</PRE>
+<P>Specify a log file for LAMMPS to write status information to.  In
 one-partition mode, if the switch is not used, LAMMPS writes to the
 file log.lammps.  If this switch is used, LAMMPS writes to the
 specified file.  In multi-partition mode, if the switch is not used, a
 log.lammps file is created with hi-level status information.  Each
 partition also writes to a log.lammps.N file where N is the partition
 ID.  If the switch is specified in multi-partition mode, the hi-level
-logfile is named &#8220;file&#8221; and each partition also logs information to a
+logfile is named "file" and each partition also logs information to a
 file.N.  For both one-partition and multi-partition mode, if the
-specified file is &#8220;none&#8221;, then no log files are created.  Using a
-<a class="reference internal" href="log.html"><em>log</em></a> command in the input script will override this setting.
-Option -plog will override the name of the partition log files file.N.</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="o">-</span><span class="n">nocite</span>
-</pre></div>
-</div>
-<p>Disable writing the log.cite file which is normally written to list
+specified file is "none", then no log files are created.  Using a
+<A HREF = "log.html">log</A> command in the input script will override this setting.
+Option -plog will override the name of the partition log files file.N.
+</P>
+<PRE>-nocite 
+</PRE>
+<P>Disable writing the log.cite file which is normally written to list
 references for specific cite-able features used during a LAMMPS run.
-See the <a class="reference external" href="http://lammps.sandia.gov/cite.html">citation page</a> for more
-details.</p>
-<div class="highlight-python"><div class="highlight"><pre>-package style args ....
-</pre></div>
-</div>
-<p>Invoke the <a class="reference internal" href="package.html"><em>package</em></a> command with style and args.  The
+See the <A HREF = "http://lammps.sandia.gov/cite.html">citation page</A> for more
+details.
+</P>
+<PRE>-package style args .... 
+</PRE>
+<P>Invoke the <A HREF = "package.html">package</A> command with style and args.  The
 syntax is the same as if the command appeared at the top of the input
-script.  For example &#8220;-package gpu 2&#8221; or &#8220;-pk gpu 2&#8221; is the same as
-<a class="reference internal" href="package.html"><em>package gpu 2</em></a> in the input script.  The possible styles
-and args are documented on the <a class="reference internal" href="package.html"><em>package</em></a> doc page.  This
+script.  For example "-package gpu 2" or "-pk gpu 2" is the same as
+<A HREF = "package.html">package gpu 2</A> in the input script.  The possible styles
+and args are documented on the <A HREF = "package.html">package</A> doc page.  This
 switch can be used multiple times, e.g. to set options for the
-USER-INTEL and USER-OMP packages which can be used together.</p>
-<p>Along with the &#8220;-suffix&#8221; command-line switch, this is a convenient
+USER-INTEL and USER-OMP packages which can be used together.
+</P>
+<P>Along with the "-suffix" command-line switch, this is a convenient
 mechanism for invoking accelerator packages and their options without
-having to edit an input script.</p>
-<div class="highlight-python"><div class="highlight"><pre>-partition 8x2 4 5 ...
-</pre></div>
-</div>
-<p>Invoke LAMMPS in multi-partition mode.  When LAMMPS is run on P
+having to edit an input script.
+</P>
+<PRE>-partition 8x2 4 5 ... 
+</PRE>
+<P>Invoke LAMMPS in multi-partition mode.  When LAMMPS is run on P
 processors and this switch is not used, LAMMPS runs in one partition,
 i.e. all P processors run a single simulation.  If this switch is
 used, the P processors are split into separate partitions and each
@@ -1496,21 +1494,23 @@ specify the number of processors in each partition.  Arguments of the
 form MxN mean M partitions, each with N processors.  Arguments of the
 form N mean a single partition with N processors.  The sum of
 processors in all partitions must equal P.  Thus the command
-&#8220;-partition 8x2 4 5&#8221; has 10 partitions and runs on a total of 25
-processors.</p>
-<p>Running with multiple partitions can e useful for running
-<a class="reference internal" href="Section_howto.html#howto-5"><span>multi-replica simulations</span></a>, where each
+"-partition 8x2 4 5" has 10 partitions and runs on a total of 25
+processors.
+</P>
+<P>Running with multiple partitions can e useful for running
+<A HREF = "Section_howto.html#howto_5">multi-replica simulations</A>, where each
 replica runs on on one or a few processors.  Note that with MPI
 installed on a machine (e.g. your desktop), you can run on more
-(virtual) processors than you have physical processors.</p>
-<p>To run multiple independent simulatoins from one input script, using
-multiple partitions, see <a class="reference internal" href="Section_howto.html#howto-4"><span>Section_howto 4</span></a>
-of the manual.  World- and universe-style <a class="reference internal" href="variable.html"><em>variables</em></a>
-are useful in this context.</p>
-<div class="highlight-python"><div class="highlight"><pre>-plog file
-</pre></div>
-</div>
-<p>Specify the base name for the partition log files, so partition N
+(virtual) processors than you have physical processors.
+</P>
+<P>To run multiple independent simulatoins from one input script, using
+multiple partitions, see <A HREF = "Section_howto.html#howto_4">Section_howto 4</A>
+of the manual.  World- and universe-style <A HREF = "variable.html">variables</A>
+are useful in this context.
+</P>
+<PRE>-plog file 
+</PRE>
+<P>Specify the base name for the partition log files, so partition N
 writes log information to file.N. If file is none, then no partition
 log files are created.  This overrides the filename specified in the
 -log command-line option.  This option is useful when working with
@@ -1518,11 +1518,11 @@ large numbers of partitions, allowing the partition log files to be
 suppressed (-plog none) or placed in a sub-directory (-plog
 replica_files/log.lammps) If this option is not used the log file for
 partition N is log.lammps.N or whatever is specified by the -log
-command-line option.</p>
-<div class="highlight-python"><div class="highlight"><pre>-pscreen file
-</pre></div>
-</div>
-<p>Specify the base name for the partition screen file, so partition N
+command-line option.
+</P>
+<PRE>-pscreen file 
+</PRE>
+<P>Specify the base name for the partition screen file, so partition N
 writes screen information to file.N. If file is none, then no
 partition screen files are created.  This overrides the filename
 specified in the -screen command-line option.  This option is useful
@@ -1530,80 +1530,84 @@ when working with large numbers of partitions, allowing the partition
 screen files to be suppressed (-pscreen none) or placed in a
 sub-directory (-pscreen replica_files/screen).  If this option is not
 used the screen file for partition N is screen.N or whatever is
-specified by the -screen command-line option.</p>
-<pre class="literal-block">
--restart restartfile <em>remap</em> datafile keyword value ...
-</pre>
-<p>Convert the restart file into a data file and immediately exit.  This
+specified by the -screen command-line option.
+</P>
+<PRE>-restart restartfile <I>remap</I> datafile keyword value ... 
+</PRE>
+<P>Convert the restart file into a data file and immediately exit.  This
 is the same operation as if the following 2-line input script were
-run:</p>
-<pre class="literal-block">
-read_restart restartfile <em>remap</em>
-write_data datafile keyword value ...
-</pre>
-<p>Note that the specified restartfile and datafile can have wild-card
-characters (&#8220;*&#8221;,%&#8221;) as described by the
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> and <a class="reference internal" href="write_data.html"><em>write_data</em></a>
+run:
+</P>
+<PRE>read_restart restartfile <I>remap</I>
+write_data datafile keyword value ... 
+</PRE>
+<P>Note that the specified restartfile and datafile can have wild-card
+characters ("*",%") as described by the
+<A HREF = "read_restart.html">read_restart</A> and <A HREF = "write_data.html">write_data</A>
 commands.  But a filename such as file.* will need to be enclosed in
-quotes to avoid shell expansion of the &#8220;*&#8221; character.</p>
-<p>Note that following restartfile, the optional flag <em>remap</em> can be
+quotes to avoid shell expansion of the "*" character.
+</P>
+<P>Note that following restartfile, the optional flag <I>remap</I> can be
 used.  This has the same effect as adding it to the
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command, as explained on its doc
+<A HREF = "read_restart.html">read_restart</A> command, as explained on its doc
 page.  This is only useful if the reading of the restart file triggers
 an error that atoms have been lost.  In that case, use of the remap
-flag should allow the data file to still be produced.</p>
-<p>Also note that following datafile, the same optional keyword/value
-pairs can be listed as used by the <a class="reference internal" href="write_data.html"><em>write_data</em></a>
-command.</p>
-<div class="highlight-python"><div class="highlight"><pre>-reorder nth N
--reorder custom filename
-</pre></div>
-</div>
-<p>Reorder the processors in the MPI communicator used to instantiate
+flag should allow the data file to still be produced.
+</P>
+<P>Also note that following datafile, the same optional keyword/value
+pairs can be listed as used by the <A HREF = "write_data.html">write_data</A>
+command.
+</P>
+<PRE>-reorder nth N
+-reorder custom filename 
+</PRE>
+<P>Reorder the processors in the MPI communicator used to instantiate
 LAMMPS, in one of several ways.  The original MPI communicator ranks
 all P processors from 0 to P-1.  The mapping of these ranks to
 physical processors is done by MPI before LAMMPS begins.  It may be
 useful in some cases to alter the rank order.  E.g. to insure that
 cores within each node are ranked in a desired order.  Or when using
-the <a class="reference internal" href="run_style.html"><em>run_style verlet/split</em></a> command with 2 partitions
+the <A HREF = "run_style.html">run_style verlet/split</A> command with 2 partitions
 to insure that a specific Kspace processor (in the 2nd partition) is
 matched up with a specific set of processors in the 1st partition.
-See the <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> doc pages for
-more details.</p>
-<p>If the keyword <em>nth</em> is used with a setting <em>N</em>, then it means every
+See the <A HREF = "Section_accelerate.html">Section_accelerate</A> doc pages for
+more details.
+</P>
+<P>If the keyword <I>nth</I> is used with a setting <I>N</I>, then it means every
 Nth processor will be moved to the end of the ranking.  This is useful
-when using the <a class="reference internal" href="run_style.html"><em>run_style verlet/split</em></a> command with 2
+when using the <A HREF = "run_style.html">run_style verlet/split</A> command with 2
 partitions via the -partition command-line switch.  The first set of
 processors will be in the first partition, the 2nd set in the 2nd
 partition.  The -reorder command-line switch can alter this so that
 the 1st N procs in the 1st partition and one proc in the 2nd partition
 will be ordered consecutively, e.g. as the cores on one physical node.
-This can boost performance.  For example, if you use &#8220;-reorder nth 4&#8221;
-and &#8220;-partition 9 3&#8221; and you are running on 12 processors, the
-processors will be reordered from</p>
-<div class="highlight-python"><div class="highlight"><pre>0 1 2 3 4 5 6 7 8 9 10 11
-</pre></div>
-</div>
-<p>to</p>
-<div class="highlight-python"><div class="highlight"><pre>0 1 2 4 5 6 8 9 10 3 7 11
-</pre></div>
-</div>
-<p>so that the processors in each partition will be</p>
-<div class="highlight-python"><div class="highlight"><pre>0 1 2 4 5 6 8 9 10
-3 7 11
-</pre></div>
-</div>
-<p>See the &#8220;processors&#8221; command for how to insure processors from each
-partition could then be grouped optimally for quad-core nodes.</p>
-<p>If the keyword is <em>custom</em>, then a file that specifies a permutation
+This can boost performance.  For example, if you use "-reorder nth 4"
+and "-partition 9 3" and you are running on 12 processors, the
+processors will be reordered from
+</P>
+<PRE>0 1 2 3 4 5 6 7 8 9 10 11 
+</PRE>
+<P>to
+</P>
+<PRE>0 1 2 4 5 6 8 9 10 3 7 11 
+</PRE>
+<P>so that the processors in each partition will be
+</P>
+<PRE>0 1 2 4 5 6 8 9 10 
+3 7 11 
+</PRE>
+<P>See the "processors" command for how to insure processors from each
+partition could then be grouped optimally for quad-core nodes.
+</P>
+<P>If the keyword is <I>custom</I>, then a file that specifies a permutation
 of the processor ranks is also specified.  The format of the reorder
 file is as follows.  Any number of initial blank or comment lines
-(starting with a &#8220;#&#8221; character) can be present.  These should be
-followed by P lines of the form:</p>
-<div class="highlight-python"><div class="highlight"><pre>I J
-</pre></div>
-</div>
-<p>where P is the number of processors LAMMPS was launched with.  Note
+(starting with a "#" character) can be present.  These should be
+followed by P lines of the form:
+</P>
+<PRE>I J 
+</PRE>
+<P>where P is the number of processors LAMMPS was launched with.  Note
 that if running in multi-partition mode (see the -partition switch
 above) P is the total number of processors in all partitions.  The I
 and J values describe a permutation of the P processors.  Every I and
@@ -1611,108 +1615,121 @@ J should be values from 0 to P-1 inclusive.  In the set of P I values,
 every proc ID should appear exactly once.  Ditto for the set of P J
 values.  A single I,J pairing means that the physical processor with
 rank I in the original MPI communicator will have rank J in the
-reordered communicator.</p>
-<p>Note that rank ordering can also be specified by many MPI
+reordered communicator.
+</P>
+<P>Note that rank ordering can also be specified by many MPI
 implementations, either by environment variables that specify how to
 order physical processors, or by config files that specify what
 physical processors to assign to each MPI rank.  The -reorder switch
 simply gives you a portable way to do this without relying on MPI
-itself.  See the <a class="reference external" href="processors">processors out</a> command for how to output
+itself.  See the <A HREF = "processors">processors out</A> command for how to output
 info on the final assignment of physical processors to the LAMMPS
-simulation domain.</p>
-<div class="highlight-python"><div class="highlight"><pre>-screen file
-</pre></div>
-</div>
-<p>Specify a file for LAMMPS to write its screen information to.  In
+simulation domain.
+</P>
+<PRE>-screen file 
+</PRE>
+<P>Specify a file for LAMMPS to write its screen information to.  In
 one-partition mode, if the switch is not used, LAMMPS writes to the
 screen.  If this switch is used, LAMMPS writes to the specified file
 instead and you will see no screen output.  In multi-partition mode,
 if the switch is not used, hi-level status information is written to
 the screen.  Each partition also writes to a screen.N file where N is
 the partition ID.  If the switch is specified in multi-partition mode,
-the hi-level screen dump is named &#8220;file&#8221; and each partition also
+the hi-level screen dump is named "file" and each partition also
 writes screen information to a file.N.  For both one-partition and
-multi-partition mode, if the specified file is &#8220;none&#8221;, then no screen
+multi-partition mode, if the specified file is "none", then no screen
 output is performed. Option -pscreen will override the name of the
-partition screen files file.N.</p>
-<div class="highlight-python"><div class="highlight"><pre>-suffix style
-</pre></div>
-</div>
-<p>Use variants of various styles if they exist.  The specified style can
-be <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em>.  These refer to
+partition screen files file.N.
+</P>
+<PRE>-suffix style 
+</PRE>
+<P>Use variants of various styles if they exist.  The specified style can
+be <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I>.  These refer to
 optional packages that LAMMPS can be built with, as described above in
-<a class="reference internal" href="#start-3"><span>Section 2.3</span></a>.  The &#8220;cuda&#8221; style corresponds to the USER-CUDA
-package, the &#8220;gpu&#8221; style to the GPU package, the &#8220;intel&#8221; style to the
-USER-INTEL package, the &#8220;kk&#8221; style to the KOKKOS package, the &#8220;opt&#8221;
-style to the OPT package, and the &#8220;omp&#8221; style to the USER-OMP package.</p>
-<p>Along with the &#8220;-package&#8221; command-line switch, this is a convenient
+<A HREF = "#start_3">Section 2.3</A>.  The "cuda" style corresponds to the USER-CUDA
+package, the "gpu" style to the GPU package, the "intel" style to the
+USER-INTEL package, the "kk" style to the KOKKOS package, the "opt"
+style to the OPT package, and the "omp" style to the USER-OMP package.
+</P>
+<P>Along with the "-package" command-line switch, this is a convenient
 mechanism for invoking accelerator packages and their options without
-having to edit an input script.</p>
-<p>As an example, all of the packages provide a <a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut</em></a> variant, with style names lj/cut/cuda,
+having to edit an input script.
+</P>
+<P>As an example, all of the packages provide a <A HREF = "pair_lj.html">pair_style
+lj/cut</A> variant, with style names lj/cut/cuda,
 lj/cut/gpu, lj/cut/intel, lj/cut/kk, lj/cut/omp, and lj/cut/opt.  A
 variant style can be specified explicitly in your input script,
 e.g. pair_style lj/cut/gpu.  If the -suffix switch is used the
 specified suffix (cuda,gpu,intel,kk,omp,opt) is automatically appended
 whenever your input script command creates a new
-<a class="reference internal" href="atom_style.html"><em>atom</em></a>, <a class="reference internal" href="pair_style.html"><em>pair</em></a>, <a class="reference internal" href="fix.html"><em>fix</em></a>,
-<a class="reference internal" href="compute.html"><em>compute</em></a>, or <a class="reference internal" href="run_style.html"><em>run</em></a> style.  If the variant
-version does not exist, the standard version is created.</p>
-<p>For the GPU package, using this command-line switch also invokes the
-default GPU settings, as if the command &#8220;package gpu 1&#8221; were used at
+<A HREF = "atom_style.html">atom</A>, <A HREF = "pair_style.html">pair</A>, <A HREF = "fix.html">fix</A>,
+<A HREF = "compute.html">compute</A>, or <A HREF = "run_style.html">run</A> style.  If the variant
+version does not exist, the standard version is created.
+</P>
+<P>For the GPU package, using this command-line switch also invokes the
+default GPU settings, as if the command "package gpu 1" were used at
 the top of your input script.  These settings can be changed by using
-the &#8220;-package gpu&#8221; command-line switch or the <a class="reference internal" href="package.html"><em>package gpu</em></a> command in your script.</p>
-<p>For the USER-INTEL package, using this command-line switch also
-invokes the default USER-INTEL settings, as if the command &#8220;package
-intel 1&#8221; were used at the top of your input script.  These settings
-can be changed by using the &#8220;-package intel&#8221; command-line switch or
-the <a class="reference internal" href="package.html"><em>package intel</em></a> command in your script.  If the
+the "-package gpu" command-line switch or the <A HREF = "package.html">package
+gpu</A> command in your script.
+</P>
+<P>For the USER-INTEL package, using this command-line switch also
+invokes the default USER-INTEL settings, as if the command "package
+intel 1" were used at the top of your input script.  These settings
+can be changed by using the "-package intel" command-line switch or
+the <A HREF = "package.html">package intel</A> command in your script.  If the
 USER-OMP package is also installed, the intel suffix will make the omp
 suffix a second choice, if a requested style is not available in the
 USER-INTEL package.  It will also invoke the default USER-OMP
-settings, as if the command &#8220;package omp 0&#8221; were used at the top of
+settings, as if the command "package omp 0" were used at the top of
 your input script.  These settings can be changed by using the
-&#8220;-package omp&#8221; command-line switch or the <a class="reference internal" href="package.html"><em>package omp</em></a>
-command in your script.</p>
-<p>For the KOKKOS package, using this command-line switch also invokes
-the default KOKKOS settings, as if the command &#8220;package kokkos&#8221; were
+"-package omp" command-line switch or the <A HREF = "package.html">package omp</A>
+command in your script.
+</P>
+<P>For the KOKKOS package, using this command-line switch also invokes
+the default KOKKOS settings, as if the command "package kokkos" were
 used at the top of your input script.  These settings can be changed
-by using the &#8220;-package kokkos&#8221; command-line switch or the <a class="reference internal" href="package.html"><em>package kokkos</em></a> command in your script.</p>
-<p>For the OMP package, using this command-line switch also invokes the
-default OMP settings, as if the command &#8220;package omp 0&#8221; were used at
+by using the "-package kokkos" command-line switch or the <A HREF = "package.html">package
+kokkos</A> command in your script.
+</P>
+<P>For the OMP package, using this command-line switch also invokes the
+default OMP settings, as if the command "package omp 0" were used at
 the top of your input script.  These settings can be changed by using
-the &#8220;-package omp&#8221; command-line switch or the <a class="reference internal" href="package.html"><em>package omp</em></a> command in your script.</p>
-<p>The <a class="reference internal" href="suffix.html"><em>suffix</em></a> command can also be used within an input
+the "-package omp" command-line switch or the <A HREF = "package.html">package
+omp</A> command in your script.
+</P>
+<P>The <A HREF = "suffix.html">suffix</A> command can also be used within an input
 script to set a suffix, or to turn off or back on any suffix setting
-made via the command line.</p>
-<div class="highlight-python"><div class="highlight"><pre>-var name value1 value2 ...
-</pre></div>
-</div>
-<p>Specify a variable that will be defined for substitution purposes when
+made via the command line.
+</P>
+<PRE>-var name value1 value2 ... 
+</PRE>
+<P>Specify a variable that will be defined for substitution purposes when
 the input script is read.  This switch can be used multiple times to
-define multiple variables.  &#8220;Name&#8221; is the variable name which can be a
+define multiple variables.  "Name" is the variable name which can be a
 single character (referenced as $x in the input script) or a full
-string (referenced as ${abc}).  An <a class="reference internal" href="variable.html"><em>index-style variable</em></a> will be created and populated with the
+string (referenced as ${abc}).  An <A HREF = "variable.html">index-style
+variable</A> will be created and populated with the
 subsequent values, e.g. a set of filenames.  Using this command-line
-option is equivalent to putting the line &#8220;variable name index value1
-value2 ...&#8221;  at the beginning of the input script.  Defining an index
+option is equivalent to putting the line "variable name index value1
+value2 ..."  at the beginning of the input script.  Defining an index
 variable as a command-line argument overrides any setting for the same
 index variable in the input script, since index variables cannot be
-re-defined.  See the <a class="reference internal" href="variable.html"><em>variable</em></a> command for more info on
-defining index and other kinds of variables and <a class="reference internal" href="Section_commands.html#cmd-2"><span>this section</span></a> for more info on using variables
-in input scripts.</p>
-<div class="admonition note">
-<p class="first admonition-title">Note</p>
-<p class="last">Currently, the command-line parser looks for arguments that
-start with &#8220;-&#8221; to indicate new switches.  Thus you cannot specify
-multiple variable values if any of they start with a &#8220;-&#8221;, e.g. a
+re-defined.  See the <A HREF = "variable.html">variable</A> command for more info on
+defining index and other kinds of variables and <A HREF = "Section_commands.html#cmd_2">this
+section</A> for more info on using variables
+in input scripts.
+</P>
+<P>NOTE: Currently, the command-line parser looks for arguments that
+start with "-" to indicate new switches.  Thus you cannot specify
+multiple variable values if any of they start with a "-", e.g. a
 negative numeric value.  It is OK if the first value1 starts with a
-&#8220;-&#8221;, since it is automatically skipped.</p>
-</div>
-<hr class="docutils" />
-</div>
-<div class="section" id="lammps-screen-output">
-<span id="start-8"></span><h2>2.8. LAMMPS screen output<a class="headerlink" href="#lammps-screen-output" title="Permalink to this headline">¶</a></h2>
-<p>As LAMMPS reads an input script, it prints information to both the
+"-", since it is automatically skipped.
+</P>
+<HR>
+
+<H4><A NAME = "start_8"></A>2.8 LAMMPS screen output 
+</H4>
+<P>As LAMMPS reads an input script, it prints information to both the
 screen and a log file about significant actions it takes to setup a
 simulation.  When the simulation is ready to begin, LAMMPS performs
 various initializations and prints the amount of memory (in MBytes per
@@ -1722,80 +1739,80 @@ thermodynamic information is printed periodically, every few
 timesteps.  When the run concludes, LAMMPS prints the final
 thermodynamic state and a total run time for the simulation.  It then
 appends statistics about the CPU time and storage requirements for the
-simulation.  An example set of statistics is shown here:</p>
-<div class="highlight-python"><div class="highlight"><pre>Loop time of 49.002 on 2 procs for 2004 atoms
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>Pair   time (%) = 35.0495 (71.5267)
+simulation.  An example set of statistics is shown here:
+</P>
+<PRE>Loop time of 49.002 on 2 procs for 2004 atoms 
+</PRE>
+<PRE>Pair   time (%) = 35.0495 (71.5267)
 Bond   time (%) = 0.092046 (0.187841)
 Kspce  time (%) = 6.42073 (13.103)
 Neigh  time (%) = 2.73485 (5.5811)
 Comm   time (%) = 1.50291 (3.06703)
 Outpt  time (%) = 0.013799 (0.0281601)
-Other  time (%) = 2.13669 (4.36041)
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>Nlocal:    1002 ave, 1015 max, 989 min
+Other  time (%) = 2.13669 (4.36041) 
+</PRE>
+<PRE>Nlocal:    1002 ave, 1015 max, 989 min
+Histogram: 1 0 0 0 0 0 0 0 0 1 
+Nghost:    8720 ave, 8724 max, 8716 min 
 Histogram: 1 0 0 0 0 0 0 0 0 1
-Nghost:    8720 ave, 8724 max, 8716 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs:    354141 ave, 361422 max, 346860 min
-Histogram: 1 0 0 0 0 0 0 0 0 1
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>Total # of neighbors = 708282
+Neighs:    354141 ave, 361422 max, 346860 min 
+Histogram: 1 0 0 0 0 0 0 0 0 1 
+</PRE>
+<PRE>Total # of neighbors = 708282
 Ave neighs/atom = 353.434
 Ave special neighs/atom = 2.34032
 Number of reneighborings = 42
-Dangerous reneighborings = 2
-</pre></div>
-</div>
-<p>The first section gives the breakdown of the CPU run time (in seconds)
+Dangerous reneighborings = 2 
+</PRE>
+<P>The first section gives the breakdown of the CPU run time (in seconds)
 into major categories.  The second section lists the number of owned
 atoms (Nlocal), ghost atoms (Nghost), and pair-wise neighbors stored
 per processor.  The max and min values give the spread of these values
 across processors with a 10-bin histogram showing the distribution.
 The total number of histogram counts is equal to the number of
-processors.</p>
-<p>The last section gives aggregate statistics for pair-wise neighbors
+processors.
+</P>
+<P>The last section gives aggregate statistics for pair-wise neighbors
 and special neighbors that LAMMPS keeps track of (see the
-<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command).  The number of times
+<A HREF = "special_bonds.html">special_bonds</A> command).  The number of times
 neighbor lists were rebuilt during the run is given as well as the
-number of potentially &#8220;dangerous&#8221; rebuilds.  If atom movement
+number of potentially "dangerous" rebuilds.  If atom movement
 triggered neighbor list rebuilding (see the
-<a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a> command), then dangerous
+<A HREF = "neigh_modify.html">neigh_modify</A> command), then dangerous
 reneighborings are those that were triggered on the first timestep
 atom movement was checked for.  If this count is non-zero you may wish
 to reduce the delay factor to insure no force interactions are missed
 by atoms moving beyond the neighbor skin distance before a rebuild
-takes place.</p>
-<p>If an energy minimization was performed via the
-<a class="reference internal" href="minimize.html"><em>minimize</em></a> command, additional information is printed,
-e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>Minimization stats:
+takes place.
+</P>
+<P>If an energy minimization was performed via the
+<A HREF = "minimize.html">minimize</A> command, additional information is printed,
+e.g.
+</P>
+<PRE>Minimization stats:
   E initial, next-to-last, final = -0.895962 -2.94193 -2.94342
   Gradient 2-norm init/final= 1920.78 20.9992
   Gradient inf-norm init/final= 304.283 9.61216
   Iterations = 36
-  Force evaluations = 177
-</pre></div>
-</div>
-<p>The first line lists the initial and final energy, as well as the
+  Force evaluations = 177 
+</PRE>
+<P>The first line lists the initial and final energy, as well as the
 energy on the next-to-last iteration.  The next 2 lines give a measure
 of the gradient of the energy (force on all atoms).  The 2-norm is the
-&#8220;length&#8221; of this force vector; the inf-norm is the largest component.
+"length" of this force vector; the inf-norm is the largest component.
 The last 2 lines are statistics on how many iterations and
 force-evaluations the minimizer required.  Multiple force evaluations
 are typically done at each iteration to perform a 1d line minimization
-in the search direction.</p>
-<p>If a <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> long-range Coulombics solve was
+in the search direction.
+</P>
+<P>If a <A HREF = "kspace_style.html">kspace_style</A> long-range Coulombics solve was
 performed during the run (PPPM, Ewald), then additional information is
-printed, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>FFT time (% of Kspce) = 0.200313 (8.34477)
-FFT Gflps 3d 1d-only = 2.31074 9.19989
-</pre></div>
-</div>
-<p>The first line gives the time spent doing 3d FFTs (4 per timestep) and
+printed, e.g.
+</P>
+<PRE>FFT time (% of Kspce) = 0.200313 (8.34477)
+FFT Gflps 3d 1d-only = 2.31074 9.19989 
+</PRE>
+<P>The first line gives the time spent doing 3d FFTs (4 per timestep) and
 the fraction it represents of the total KSpace time (listed above).
 Each 3d FFT requires computation (3 sets of 1d FFTs) and communication
 (transposes).  The total flops performed is 5Nlog_2(N), where N is the
@@ -1803,111 +1820,45 @@ number of points in the 3d grid.  The FFTs are timed with and without
 the communication and a Gflop rate is computed.  The 3d rate is with
 communication; the 1d rate is without (just the 1d FFTs).  Thus you
 can estimate what fraction of your FFT time was spent in
-communication, roughly 75% in the example above.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="tips-for-users-of-previous-lammps-versions">
-<span id="start-9"></span><h2>2.9. Tips for users of previous LAMMPS versions<a class="headerlink" href="#tips-for-users-of-previous-lammps-versions" title="Permalink to this headline">¶</a></h2>
-<p>The current C++ began with a complete rewrite of LAMMPS 2001, which
+communication, roughly 75% in the example above.
+</P>
+<HR>
+
+<H4><A NAME = "start_9"></A>2.9 Tips for users of previous LAMMPS versions 
+</H4>
+<P>The current C++ began with a complete rewrite of LAMMPS 2001, which
 was written in F90.  Features of earlier versions of LAMMPS are listed
-in <a class="reference internal" href="Section_history.html"><em>Section_history</em></a>.  The F90 and F77 versions
+in <A HREF = "Section_history.html">Section_history</A>.  The F90 and F77 versions
 (2001 and 99) are also freely distributed as open-source codes; check
-the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a> for distribution information if you prefer
+the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> for distribution information if you prefer
 those versions.  The 99 and 2001 versions are no longer under active
-development; they do not have all the features of C++ LAMMPS.</p>
-<p>If you are a previous user of LAMMPS 2001, these are the most
-significant changes you will notice in C++ LAMMPS:</p>
-<p>(1) The names and arguments of many input script commands have
+development; they do not have all the features of C++ LAMMPS.
+</P>
+<P>If you are a previous user of LAMMPS 2001, these are the most
+significant changes you will notice in C++ LAMMPS:
+</P>
+<P>(1) The names and arguments of many input script commands have
 changed.  All commands are now a single word (e.g. read_data instead
-of read data).</p>
-<p>(2) All the functionality of LAMMPS 2001 is included in C++ LAMMPS,
-but you may need to specify the relevant commands in different ways.</p>
-<p>(3) The format of the data file can be streamlined for some problems.
-See the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command for details.  The data file
-section &#8220;Nonbond Coeff&#8221; has been renamed to &#8220;Pair Coeff&#8221; in C++ LAMMPS.</p>
-<p>(4) Binary restart files written by LAMMPS 2001 cannot be read by C++
-LAMMPS with a <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command.  This is
+of read data).
+</P>
+<P>(2) All the functionality of LAMMPS 2001 is included in C++ LAMMPS,
+but you may need to specify the relevant commands in different ways.
+</P>
+<P>(3) The format of the data file can be streamlined for some problems.
+See the <A HREF = "read_data.html">read_data</A> command for details.  The data file
+section "Nonbond Coeff" has been renamed to "Pair Coeff" in C++ LAMMPS.
+</P>
+<P>(4) Binary restart files written by LAMMPS 2001 cannot be read by C++
+LAMMPS with a <A HREF = "read_restart.html">read_restart</A> command.  This is
 because they were output by F90 which writes in a different binary
-format than C or C++ writes or reads.  Use the <em>restart2data</em> tool
+format than C or C++ writes or reads.  Use the <I>restart2data</I> tool
 provided with LAMMPS 2001 to convert the 2001 restart file to a text
 data file.  Then edit the data file as necessary before using the C++
-LAMMPS <a class="reference internal" href="read_data.html"><em>read_data</em></a> command to read it in.</p>
-<p>(5) There are numerous small numerical changes in C++ LAMMPS that mean
+LAMMPS <A HREF = "read_data.html">read_data</A> command to read it in.
+</P>
+<P>(5) There are numerous small numerical changes in C++ LAMMPS that mean
 you will not get identical answers when comparing to a 2001 run.
 However, your initial thermodynamic energy and MD trajectory should be
-close if you have setup the problem for both codes the same.</p>
-</div>
-</div>
-
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\ No newline at end of file
+close if you have setup the problem for both codes the same.
+</P>
+</HTML>
diff --git a/doc/Section_tools.html b/doc/Section_tools.html
index 519baa9db4..a68a6138c7 100644
--- a/doc/Section_tools.html
+++ b/doc/Section_tools.html
@@ -1,707 +1,572 @@
+<HTML>
+<CENTER><A HREF = "Section_perf.html">Previous Section</A> - <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS
+Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> - <A HREF = "Section_modify.html">Next
+Section</A> 
+</CENTER>
 
 
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-              <ul class="current">
-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1 current"><a class="current reference internal" href="">9. Additional tools</a><ul>
-<li class="toctree-l2"><a class="reference internal" href="#amber2lmp-tool">9.1. amber2lmp tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#binary2txt-tool">9.2. binary2txt tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#ch2lmp-tool">9.3. ch2lmp tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#chain-tool">9.4. chain tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#colvars-tools">9.5. colvars tools</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#createatoms-tool">9.6. createatoms tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#data2xmovie-tool">9.7. data2xmovie tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#eam-database-tool">9.8. eam database tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#eam-generate-tool">9.9. eam generate tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#eff-tool">9.10. eff tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#emacs-tool">9.11. emacs tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#fep-tool">9.12. fep tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#i-pi-tool">9.13. i-pi tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#ipp-tool">9.14. ipp tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#kate-tool">9.15. kate tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#lmp2arc-tool">9.16. lmp2arc tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#lmp2cfg-tool">9.17. lmp2cfg tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#lmp2vmd-tool">9.18. lmp2vmd tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#matlab-tool">9.19. matlab tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#micelle2d-tool">9.20. micelle2d tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#moltemplate-tool">9.21. moltemplate tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#msi2lmp-tool">9.22. msi2lmp tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#phonon-tool">9.23. phonon tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#polymer-bonding-tool">9.24. polymer bonding tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#pymol-asphere-tool">9.25. pymol_asphere tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#python-tool">9.26. python tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#reax-tool">9.27. reax tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#restart2data-tool">9.28. restart2data tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#vim-tool">9.29. vim tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#xmgrace-tool">9.30. xmgrace tool</a></li>
-<li class="toctree-l2"><a class="reference internal" href="#xmovie-tool">9.31. xmovie tool</a></li>
-</ul>
-</li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
-
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="additional-tools">
-<h1>9. Additional tools<a class="headerlink" href="#additional-tools" title="Permalink to this headline">¶</a></h1>
-<p>LAMMPS is designed to be a computational kernel for performing
+
+
+<HR>
+
+<H3>9. Additional tools 
+</H3>
+<P>LAMMPS is designed to be a computational kernel for performing
 molecular dynamics computations.  Additional pre- and post-processing
 steps are often necessary to setup and analyze a simulation.  A few
 additional tools are provided with the LAMMPS distribution and are
-described in this section.</p>
-<p>Our group has also written and released a separate toolkit called
-<a class="reference external" href="http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</a> which provides tools for doing setup, analysis,
+described in this section.
+</P>
+<P>Our group has also written and released a separate toolkit called
+<A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</A> which provides tools for doing setup, analysis,
 plotting, and visualization for LAMMPS simulations.  Pizza.py is
-written in <a class="reference external" href="http://www.python.org">Python</a> and is available for download from <a class="reference external" href="http://www.sandia.gov/~sjplimp/pizza.html">the Pizza.py WWW site</a>.</p>
-<p>Note that many users write their own setup or analysis tools or use
+written in <A HREF = "http://www.python.org">Python</A> and is available for download from <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">the
+Pizza.py WWW site</A>.
+</P>
+
+
+
+
+<P>Note that many users write their own setup or analysis tools or use
 other existing codes and convert their output to a LAMMPS input format
 or vice versa.  The tools listed here are included in the LAMMPS
 distribution as examples of auxiliary tools.  Some of them are not
 actively supported by Sandia, as they were contributed by LAMMPS
 users.  If you have problems using them, we can direct you to the
-authors.</p>
-<p>The source code for each of these codes is in the tools sub-directory
+authors.
+</P>
+<P>The source code for each of these codes is in the tools sub-directory
 of the LAMMPS distribution.  There is a Makefile (which you may need
 to edit for your platform) which will build several of the tools which
 reside in that directory.  Some of them are larger packages in their
-own sub-directories with their own Makefiles.</p>
-<ul class="simple">
-<li><a class="reference internal" href="#amber"><span>amber2lmp</span></a></li>
-<li><a class="reference internal" href="#binary"><span>binary2txt</span></a></li>
-<li><a class="reference internal" href="#charmm"><span>ch2lmp</span></a></li>
-<li><a class="reference internal" href="#chain"><span>chain</span></a></li>
-<li><a class="reference internal" href="#colvars"><span>colvars</span></a></li>
-<li><a class="reference internal" href="#create"><span>createatoms</span></a></li>
-<li><a class="reference internal" href="#data"><span>data2xmovie</span></a></li>
-<li><a class="reference internal" href="#eamdb"><span>eam database</span></a></li>
-<li><a class="reference internal" href="#eamgn"><span>eam generate</span></a></li>
-<li><a class="reference internal" href="#eff"><span>eff</span></a></li>
-<li><a class="reference internal" href="#emacs"><span>emacs</span></a></li>
-<li><a class="reference internal" href="#fep"><span>fep</span></a></li>
-<li><a class="reference internal" href="fix_ipi.html#ipi"><span>i-pi</span></a></li>
-<li><a class="reference internal" href="#ipp"><span>ipp</span></a></li>
-<li><a class="reference internal" href="#kate"><span>kate</span></a></li>
-<li><a class="reference internal" href="#arc"><span>lmp2arc</span></a></li>
-<li><a class="reference internal" href="#cfg"><span>lmp2cfg</span></a></li>
-<li><a class="reference internal" href="#vmd"><span>lmp2vmd</span></a></li>
-<li><span class="xref std std-ref">matlab</span></li>
-<li><a class="reference internal" href="#micelle"><span>micelle2d</span></a></li>
-<li><a class="reference internal" href="#moltemplate"><span>moltemplate</span></a></li>
-<li><a class="reference internal" href="#msi"><span>msi2lmp</span></a></li>
-<li><a class="reference internal" href="#phonon"><span>phonon</span></a></li>
-<li><a class="reference internal" href="#polybond"><span>polymer bonding</span></a></li>
-<li><span class="xref std std-ref">pymol_asphere</span></li>
-<li><a class="reference internal" href="#pythontools"><span>python</span></a></li>
-<li><a class="reference internal" href="#reax"><span>reax</span></a></li>
-<li><a class="reference internal" href="#restart"><span>restart2data</span></a></li>
-<li><a class="reference internal" href="#vim"><span>vim</span></a></li>
-<li><a class="reference internal" href="#xmgrace"><span>xmgrace</span></a></li>
-<li><a class="reference internal" href="#xmovie"><span>xmovie</span></a></li>
-</ul>
-<hr class="docutils" />
-<div class="section" id="amber2lmp-tool">
-<span id="amber"></span><h2>9.1. amber2lmp tool<a class="headerlink" href="#amber2lmp-tool" title="Permalink to this headline">¶</a></h2>
-<p>The amber2lmp sub-directory contains two Python scripts for converting
+own sub-directories with their own Makefiles.
+</P>
+<UL><LI><A HREF = "#amber">amber2lmp</A>
+<LI><A HREF = "#binary">binary2txt</A>
+<LI><A HREF = "#charmm">ch2lmp</A>
+<LI><A HREF = "#chain">chain</A>
+<LI><A HREF = "#colvars">colvars</A>
+<LI><A HREF = "#create">createatoms</A>
+<LI><A HREF = "#data">data2xmovie</A>
+<LI><A HREF = "#eamdb">eam database</A>
+<LI><A HREF = "#eamgn">eam generate</A>
+<LI><A HREF = "#eff">eff</A>
+<LI><A HREF = "#emacs">emacs</A>
+<LI><A HREF = "#fep">fep</A>
+<LI><A HREF = "#ipi">i-pi</A>
+<LI><A HREF = "#ipp">ipp</A>
+<LI><A HREF = "#kate">kate</A>
+<LI><A HREF = "#arc">lmp2arc</A>
+<LI><A HREF = "#cfg">lmp2cfg</A>
+<LI><A HREF = "#vmd">lmp2vmd</A>
+<LI><A HREF = "#matlab">matlab</A>
+<LI><A HREF = "#micelle">micelle2d</A>
+<LI><A HREF = "#moltemplate">moltemplate</A>
+<LI><A HREF = "#msi">msi2lmp</A>
+<LI><A HREF = "#phonon">phonon</A>
+<LI><A HREF = "#polybond">polymer bonding</A>
+<LI><A HREF = "#pymol">pymol_asphere</A>
+<LI><A HREF = "#pythontools">python</A>
+<LI><A HREF = "#reax">reax</A>
+<LI><A HREF = "#restart">restart2data</A>
+<LI><A HREF = "#vim">vim</A>
+<LI><A HREF = "#xmgrace">xmgrace</A>
+<LI><A HREF = "#xmovie">xmovie</A> 
+</UL>
+<HR>
+
+<H4><A NAME = "amber"></A>amber2lmp tool 
+</H4>
+<P>The amber2lmp sub-directory contains two Python scripts for converting
 files back-and-forth between the AMBER MD code and LAMMPS.  See the
-README file in amber2lmp for more information.</p>
-<p>These tools were written by Keir Novik while he was at Queen Mary
+README file in amber2lmp for more information.
+</P>
+<P>These tools were written by Keir Novik while he was at Queen Mary
 University of London.  Keir is no longer there and cannot support
 these tools which are out-of-date with respect to the current LAMMPS
-version (and maybe with respect to AMBER as well).  Since we don&#8217;t use
-these tools at Sandia, you&#8217;ll need to experiment with them and make
-necessary modifications yourself.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="binary2txt-tool">
-<span id="binary"></span><h2>9.2. binary2txt tool<a class="headerlink" href="#binary2txt-tool" title="Permalink to this headline">¶</a></h2>
-<p>The file binary2txt.cpp converts one or more binary LAMMPS dump file
-into ASCII text files.  The syntax for running the tool is</p>
-<div class="highlight-python"><div class="highlight"><pre>binary2txt file1 file2 ...
-</pre></div>
-</div>
-<p>which creates file1.txt, file2.txt, etc.  This tool must be compiled
+version (and maybe with respect to AMBER as well).  Since we don't use
+these tools at Sandia, you'll need to experiment with them and make
+necessary modifications yourself.
+</P>
+<HR>
+
+<H4><A NAME = "binary"></A>binary2txt tool 
+</H4>
+<P>The file binary2txt.cpp converts one or more binary LAMMPS dump file
+into ASCII text files.  The syntax for running the tool is
+</P>
+<PRE>binary2txt file1 file2 ... 
+</PRE>
+<P>which creates file1.txt, file2.txt, etc.  This tool must be compiled
 on a platform that can read the binary file created by a LAMMPS run,
-since binary files are not compatible across all platforms.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="ch2lmp-tool">
-<span id="charmm"></span><h2>9.3. ch2lmp tool<a class="headerlink" href="#ch2lmp-tool" title="Permalink to this headline">¶</a></h2>
-<p>The ch2lmp sub-directory contains tools for converting files
-back-and-forth between the CHARMM MD code and LAMMPS.</p>
-<p>They are intended to make it easy to use CHARMM as a builder and as a
+since binary files are not compatible across all platforms.
+</P>
+<HR>
+
+<H4><A NAME = "charmm"></A>ch2lmp tool 
+</H4>
+<P>The ch2lmp sub-directory contains tools for converting files
+back-and-forth between the CHARMM MD code and LAMMPS. 
+</P>
+<P>They are intended to make it easy to use CHARMM as a builder and as a
 post-processor for LAMMPS. Using charmm2lammps.pl, you can convert an
 ensemble built in CHARMM into its LAMMPS equivalent.  Using
-lammps2pdb.pl you can convert LAMMPS atom dumps into pdb files.</p>
-<p>See the README file in the ch2lmp sub-directory for more information.</p>
-<p>These tools were created by Pieter in&#8217;t Veld (pjintve at sandia.gov)
-and Paul Crozier (pscrozi at sandia.gov) at Sandia.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="chain-tool">
-<span id="chain"></span><h2>9.4. chain tool<a class="headerlink" href="#chain-tool" title="Permalink to this headline">¶</a></h2>
-<p>The file chain.f creates a LAMMPS data file containing bead-spring
+lammps2pdb.pl you can convert LAMMPS atom dumps into pdb files.
+</P>
+<P>See the README file in the ch2lmp sub-directory for more information.
+</P>
+<P>These tools were created by Pieter in't Veld (pjintve at sandia.gov)
+and Paul Crozier (pscrozi at sandia.gov) at Sandia.
+</P>
+<HR>
+
+<H4><A NAME = "chain"></A>chain tool 
+</H4>
+<P>The file chain.f creates a LAMMPS data file containing bead-spring
 polymer chains and/or monomer solvent atoms.  It uses a text file
 containing chain definition parameters as an input.  The created
 chains and solvent atoms can strongly overlap, so LAMMPS needs to run
-the system initially with a &#8220;soft&#8221; pair potential to un-overlap it.
-The syntax for running the tool is</p>
-<div class="highlight-python"><div class="highlight"><pre>chain &lt; def.chain &gt; data.file
-</pre></div>
-</div>
-<p>See the def.chain or def.chain.ab files in the tools directory for
+the system initially with a "soft" pair potential to un-overlap it.
+The syntax for running the tool is
+</P>
+<PRE>chain < def.chain > data.file 
+</PRE>
+<P>See the def.chain or def.chain.ab files in the tools directory for
 examples of definition files.  This tool was used to create the
-system for the <a class="reference internal" href="Section_perf.html"><em>chain benchmark</em></a>.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="colvars-tools">
-<span id="colvars"></span><h2>9.5. colvars tools<a class="headerlink" href="#colvars-tools" title="Permalink to this headline">¶</a></h2>
-<p>The colvars directory contains a collection of tools for postprocessing
+system for the <A HREF = "Section_perf.html">chain benchmark</A>.
+</P>
+<HR>
+
+<H4><A NAME = "colvars"></A>colvars tools 
+</H4>
+<P>The colvars directory contains a collection of tools for postprocessing
 data produced by the colvars collective variable library.
-To compile the tools, edit the makefile for your system and run &#8220;make&#8221;.</p>
-<p>Please report problems and issues the colvars library and its tools
-at: <a class="reference external" href="https://github.com/colvars/colvars/issues">https://github.com/colvars/colvars/issues</a></p>
-<p>abf_integrate:</p>
-<p>MC-based integration of multidimensional free energy gradient
-Version 20110511</p>
-<div class="highlight-python"><div class="highlight"><pre>Syntax: ./abf_integrate &lt; filename &gt; [-n &lt; nsteps &gt;] [-t &lt; temp &gt;] [-m [0|1] (metadynamics)] [-h &lt; hill_height &gt;] [-f &lt; variable_hill_factor &gt;]
-</pre></div>
-</div>
-<p>The LAMMPS interface to the colvars collective variable library, as
+To compile the tools, edit the makefile for your system and run "make".
+</P>
+<P>Please report problems and issues the colvars library and its tools
+at: https://github.com/colvars/colvars/issues
+</P>
+<P>abf_integrate:
+</P>
+<P>MC-based integration of multidimensional free energy gradient
+Version 20110511
+</P>
+<PRE>Syntax: ./abf_integrate < filename > [-n < nsteps >] [-t < temp >] [-m [0|1] (metadynamics)] [-h < hill_height >] [-f < variable_hill_factor >] 
+</PRE>
+<P>The LAMMPS interface to the colvars collective variable library, as
 well as these tools, were created by Axel Kohlmeyer (akohlmey at
-gmail.com) at ICTP, Italy.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="createatoms-tool">
-<span id="create"></span><h2>9.6. createatoms tool<a class="headerlink" href="#createatoms-tool" title="Permalink to this headline">¶</a></h2>
-<p>The tools/createatoms directory contains a Fortran program called
+gmail.com) at ICTP, Italy.
+</P>
+<HR>
+
+<H4><A NAME = "create"></A>createatoms tool 
+</H4>
+<P>The tools/createatoms directory contains a Fortran program called
 createAtoms.f which can generate a variety of interesting crystal
 structures and geometries and output the resulting list of atom
-coordinates in LAMMPS or other formats.</p>
-<p>See the included Manual.pdf for details.</p>
-<p>The tool is authored by Xiaowang Zhou (Sandia), xzhou at sandia.gov.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="data2xmovie-tool">
-<span id="data"></span><h2>9.7. data2xmovie tool<a class="headerlink" href="#data2xmovie-tool" title="Permalink to this headline">¶</a></h2>
-<p>The file data2xmovie.c converts a LAMMPS data file into a snapshot
-suitable for visualizing with the <a class="reference internal" href="#xmovie"><span>xmovie</span></a> tool, as if it had
+coordinates in LAMMPS or other formats.
+</P>
+<P>See the included Manual.pdf for details.
+</P>
+<P>The tool is authored by Xiaowang Zhou (Sandia), xzhou at sandia.gov.
+</P>
+<HR>
+
+<H4><A NAME = "data"></A>data2xmovie tool 
+</H4>
+<P>The file data2xmovie.c converts a LAMMPS data file into a snapshot
+suitable for visualizing with the <A HREF = "#xmovie">xmovie</A> tool, as if it had
 been output with a dump command from LAMMPS itself.  The syntax for
-running the tool is</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">data2xmovie</span> <span class="p">[</span><span class="n">options</span><span class="p">]</span> <span class="o">&lt;</span> <span class="n">infile</span> <span class="o">&gt;</span> <span class="n">outfile</span>
-</pre></div>
-</div>
-<p>See the top of the data2xmovie.c file for a discussion of the options.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="eam-database-tool">
-<span id="eamdb"></span><h2>9.8. eam database tool<a class="headerlink" href="#eam-database-tool" title="Permalink to this headline">¶</a></h2>
-<p>The tools/eam_database directory contains a Fortran program that will
+running the tool is
+</P>
+<PRE>data2xmovie [options] < infile > outfile 
+</PRE>
+<P>See the top of the data2xmovie.c file for a discussion of the options.
+</P>
+<HR>
+
+<H4><A NAME = "eamdb"></A>eam database tool 
+</H4>
+<P>The tools/eam_database directory contains a Fortran program that will
 generate EAM alloy setfl potential files for any combination of 16
 elements: Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Fe, Mo, Ta, W, Mg, Co, Ti,
-Zr.  The files can then be used with the <a class="reference internal" href="pair_eam.html"><em>pair_style eam/alloy</em></a> command.</p>
-<p>The tool is authored by Xiaowang Zhou (Sandia), xzhou at sandia.gov,
-and is based on his paper:</p>
-<p>X. W. Zhou, R. A. Johnson, and H. N. G. Wadley, Phys. Rev. B, 69,
-144113 (2004).</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="eam-generate-tool">
-<span id="eamgn"></span><h2>9.9. eam generate tool<a class="headerlink" href="#eam-generate-tool" title="Permalink to this headline">¶</a></h2>
-<p>The tools/eam_generate directory contains several one-file C programs
-that convert an analytic formula into a tabulated <a class="reference internal" href="pair_eam.html"><em>embedded atom method (EAM)</em></a> setfl potential file.  The potentials they
+Zr.  The files can then be used with the <A HREF = "pair_eam.html">pair_style
+eam/alloy</A> command.
+</P>
+<P>The tool is authored by Xiaowang Zhou (Sandia), xzhou at sandia.gov,
+and is based on his paper:
+</P>
+<P>X. W. Zhou, R. A. Johnson, and H. N. G. Wadley, Phys. Rev. B, 69,
+144113 (2004).
+</P>
+<HR>
+
+<H4><A NAME = "eamgn"></A>eam generate tool 
+</H4>
+<P>The tools/eam_generate directory contains several one-file C programs
+that convert an analytic formula into a tabulated <A HREF = "pair_eam.html">embedded atom
+method (EAM)</A> setfl potential file.  The potentials they
 produce are in the potentials directory, and can be used with the
-<a class="reference internal" href="pair_eam.html"><em>pair_style eam/alloy</em></a> command.</p>
-<p>The source files and potentials were provided by Gerolf Ziegenhain
-(gerolf at ziegenhain.com).</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="eff-tool">
-<span id="eff"></span><h2>9.10. eff tool<a class="headerlink" href="#eff-tool" title="Permalink to this headline">¶</a></h2>
-<p>The tools/eff directory contains various scripts for generating
+<A HREF = "pair_eam.html">pair_style eam/alloy</A> command.
+</P>
+<P>The source files and potentials were provided by Gerolf Ziegenhain
+(gerolf at ziegenhain.com).
+</P>
+<HR>
+
+<H4><A NAME = "eff"></A>eff tool 
+</H4>
+<P>The tools/eff directory contains various scripts for generating
 structures and post-processing output for simulations using the
-electron force field (eFF).</p>
-<p>These tools were provided by Andres Jaramillo-Botero at CalTech
-(ajaramil at wag.caltech.edu).</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="emacs-tool">
-<span id="emacs"></span><h2>9.11. emacs tool<a class="headerlink" href="#emacs-tool" title="Permalink to this headline">¶</a></h2>
-<p>The tools/emacs directory contains a Lips add-on file for Emacs that
+electron force field (eFF).
+</P>
+<P>These tools were provided by Andres Jaramillo-Botero at CalTech
+(ajaramil at wag.caltech.edu).
+</P>
+<HR>
+
+<H4><A NAME = "emacs"></A>emacs tool 
+</H4>
+<P>The tools/emacs directory contains a Lips add-on file for Emacs that
 enables a lammps-mode for editing of input scripts when using Emacs,
-with various highlighting options setup.</p>
-<p>These tools were provided by Aidan Thompson at Sandia
-(athomps at sandia.gov).</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="fep-tool">
-<span id="fep"></span><h2>9.12. fep tool<a class="headerlink" href="#fep-tool" title="Permalink to this headline">¶</a></h2>
-<p>The tools/fep directory contains Python scripts useful for
+with various highlighting options setup.
+</P>
+<P>These tools were provided by Aidan Thompson at Sandia
+(athomps at sandia.gov).
+</P>
+<HR>
+
+<H4><A NAME = "fep"></A>fep tool 
+</H4>
+<P>The tools/fep directory contains Python scripts useful for
 post-processing results from performing free-energy perturbation
-simulations using the USER-FEP package.</p>
-<p>The scripts were contributed by Agilio Padua (Universite Blaise
-Pascal Clermont-Ferrand), agilio.padua at univ-bpclermont.fr.</p>
-<p>See README file in the tools/fep directory.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="i-pi-tool">
-<span id="ipi"></span><h2>9.13. i-pi tool<a class="headerlink" href="#i-pi-tool" title="Permalink to this headline">¶</a></h2>
-<p>The tools/i-pi directory contains a version of the i-PI package, with
+simulations using the USER-FEP package.
+</P>
+<P>The scripts were contributed by Agilio Padua (Universite Blaise
+Pascal Clermont-Ferrand), agilio.padua at univ-bpclermont.fr.
+</P>
+<P>See README file in the tools/fep directory.
+</P>
+<HR>
+
+<H4><A NAME = "ipi"></A>i-pi tool 
+</H4>
+<P>The tools/i-pi directory contains a version of the i-PI package, with
 all the LAMMPS-unrelated files removed.  It is provided so that it can
-be used with the <a class="reference internal" href="fix_ipi.html"><em>fix ipi</em></a> command to perform
-path-integral molecular dynamics (PIMD).</p>
-<p>The i-PI package was created and is maintained by Michele Ceriotti,
+be used with the <A HREF = "fix_ipi.html">fix ipi</A> command to perform
+path-integral molecular dynamics (PIMD).
+</P>
+<P>The i-PI package was created and is maintained by Michele Ceriotti,
 michele.ceriotti at gmail.com, to interface to a variety of molecular
-dynamics codes.</p>
-<p>See the tools/i-pi/manual.pdf file for an overview of i-PI, and the
-<a class="reference internal" href="fix_ipi.html"><em>fix ipi</em></a> doc page for further details on running PIMD
-calculations with LAMMPS.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="ipp-tool">
-<span id="ipp"></span><h2>9.14. ipp tool<a class="headerlink" href="#ipp-tool" title="Permalink to this headline">¶</a></h2>
-<p>The tools/ipp directory contains a Perl script ipp which can be used
+dynamics codes.
+</P>
+<P>See the tools/i-pi/manual.pdf file for an overview of i-PI, and the
+<A HREF = "fix_ipi.html">fix ipi</A> doc page for further details on running PIMD
+calculations with LAMMPS.
+</P>
+<HR>
+
+<H4><A NAME = "ipp"></A>ipp tool 
+</H4>
+<P>The tools/ipp directory contains a Perl script ipp which can be used
 to facilitate the creation of a complicated file (say, a lammps input
-script or tools/createatoms input file) using a template file.</p>
-<p>ipp was created and is maintained by Reese Jones (Sandia), rjones at
-sandia.gov.</p>
-<p>See two examples in the tools/ipp directory.  One of them is for the
-tools/createatoms tool&#8217;s input file.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="kate-tool">
-<span id="kate"></span><h2>9.15. kate tool<a class="headerlink" href="#kate-tool" title="Permalink to this headline">¶</a></h2>
-<p>The file in the tools/kate directory is an add-on to the Kate editor
+script or tools/createatoms input file) using a template file.
+</P>
+<P>ipp was created and is maintained by Reese Jones (Sandia), rjones at
+sandia.gov.
+</P>
+<P>See two examples in the tools/ipp directory.  One of them is for the
+tools/createatoms tool's input file.
+</P>
+<HR>
+
+<H4><A NAME = "kate"></A>kate tool 
+</H4>
+<P>The file in the tools/kate directory is an add-on to the Kate editor
 in the KDE suite that allow syntax highlighting of LAMMPS input
-scripts.  See the README.txt file for details.</p>
-<p>The file was provided by Alessandro Luigi Sellerio
-(alessandro.sellerio at ieni.cnr.it).</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="lmp2arc-tool">
-<span id="arc"></span><h2>9.16. lmp2arc tool<a class="headerlink" href="#lmp2arc-tool" title="Permalink to this headline">¶</a></h2>
-<p>The lmp2arc sub-directory contains a tool for converting LAMMPS output
-files to the format for Accelrys&#8217; Insight MD code (formerly
+scripts.  See the README.txt file for details.
+</P>
+<P>The file was provided by Alessandro Luigi Sellerio
+(alessandro.sellerio at ieni.cnr.it).
+</P>
+<HR>
+
+<H4><A NAME = "arc"></A>lmp2arc tool 
+</H4>
+<P>The lmp2arc sub-directory contains a tool for converting LAMMPS output
+files to the format for Accelrys' Insight MD code (formerly
 MSI/Biosym and its Discover MD code).  See the README file for more
-information.</p>
-<p>This tool was written by John Carpenter (Cray), Michael Peachey
+information.
+</P>
+<P>This tool was written by John Carpenter (Cray), Michael Peachey
 (Cray), and Steve Lustig (Dupont).  John is now at the Mayo Clinic
-(jec at mayo.edu), but still fields questions about the tool.</p>
-<p>This tool was updated for the current LAMMPS C++ version by Jeff
-Greathouse at Sandia (jagreat at sandia.gov).</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="lmp2cfg-tool">
-<span id="cfg"></span><h2>9.17. lmp2cfg tool<a class="headerlink" href="#lmp2cfg-tool" title="Permalink to this headline">¶</a></h2>
-<p>The lmp2cfg sub-directory contains a tool for converting LAMMPS output
-files into a series of <a href="#id1"><span class="problematic" id="id2">*</span></a>.cfg files which can be read into the
-<a class="reference external" href="http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</a> visualizer.  See
-the README file for more information.</p>
-<p>This tool was written by Ara Kooser at Sandia (askoose at sandia.gov).</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="lmp2vmd-tool">
-<span id="vmd"></span><h2>9.18. lmp2vmd tool<a class="headerlink" href="#lmp2vmd-tool" title="Permalink to this headline">¶</a></h2>
-<p>The lmp2vmd sub-directory contains a README.txt file that describes
-details of scripts and plugin support within the <a class="reference external" href="http://www.ks.uiuc.edu/Research/vmd">VMD package</a> for visualizing LAMMPS
-dump files.</p>
-<p>The VMD plugins and other supporting scripts were written by Axel
-Kohlmeyer (akohlmey at cmm.chem.upenn.edu) at U Penn.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="matlab-tool">
-<span id="matlab"></span><h2>9.19. matlab tool<a class="headerlink" href="#matlab-tool" title="Permalink to this headline">¶</a></h2>
-<p>The matlab sub-directory contains several <span class="xref std std-ref">MATLAB</span> scripts for
+(jec at mayo.edu), but still fields questions about the tool.
+</P>
+<P>This tool was updated for the current LAMMPS C++ version by Jeff
+Greathouse at Sandia (jagreat at sandia.gov).
+</P>
+<HR>
+
+<H4><A NAME = "cfg"></A>lmp2cfg tool 
+</H4>
+<P>The lmp2cfg sub-directory contains a tool for converting LAMMPS output
+files into a series of *.cfg files which can be read into the
+<A HREF = "http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</A> visualizer.  See
+the README file for more information.
+</P>
+<P>This tool was written by Ara Kooser at Sandia (askoose at sandia.gov).
+</P>
+<HR>
+
+<H4><A NAME = "vmd"></A>lmp2vmd tool 
+</H4>
+<P>The lmp2vmd sub-directory contains a README.txt file that describes
+details of scripts and plugin support within the <A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD
+package</A> for visualizing LAMMPS
+dump files.
+</P>
+<P>The VMD plugins and other supporting scripts were written by Axel
+Kohlmeyer (akohlmey at cmm.chem.upenn.edu) at U Penn.
+</P>
+<HR>
+
+<H4><A NAME = "matlab"></A>matlab tool 
+</H4>
+<P>The matlab sub-directory contains several <A HREF = "http://www.mathworks.com">MATLAB</A> scripts for
 post-processing LAMMPS output.  The scripts include readers for log
 and dump files, a reader for EAM potential files, and a converter that
 reads LAMMPS dump files and produces CFG files that can be visualized
-with the <a class="reference external" href="http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</a>
-visualizer.</p>
-<p>See the README.pdf file for more information.</p>
-<p>These scripts were written by Arun Subramaniyan at Purdue Univ
-(asubrama at purdue.edu).</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="micelle2d-tool">
-<span id="micelle"></span><h2>9.20. micelle2d tool<a class="headerlink" href="#micelle2d-tool" title="Permalink to this headline">¶</a></h2>
-<p>The file micelle2d.f creates a LAMMPS data file containing short lipid
+with the <A HREF = "http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</A>
+visualizer.
+</P>
+<P>See the README.pdf file for more information.
+</P>
+<P>These scripts were written by Arun Subramaniyan at Purdue Univ
+(asubrama at purdue.edu).
+</P>
+
+
+<HR>
+
+<H4><A NAME = "micelle"></A>micelle2d tool 
+</H4>
+<P>The file micelle2d.f creates a LAMMPS data file containing short lipid
 chains in a monomer solution.  It uses a text file containing lipid
 definition parameters as an input.  The created molecules and solvent
 atoms can strongly overlap, so LAMMPS needs to run the system
-initially with a &#8220;soft&#8221; pair potential to un-overlap it.  The syntax
-for running the tool is</p>
-<div class="highlight-python"><div class="highlight"><pre>micelle2d &lt; def.micelle2d &gt; data.file
-</pre></div>
-</div>
-<p>See the def.micelle2d file in the tools directory for an example of a
+initially with a "soft" pair potential to un-overlap it.  The syntax
+for running the tool is
+</P>
+<PRE>micelle2d < def.micelle2d > data.file 
+</PRE>
+<P>See the def.micelle2d file in the tools directory for an example of a
 definition file.  This tool was used to create the system for the
-<a class="reference internal" href="Section_example.html"><em>micelle example</em></a>.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="moltemplate-tool">
-<span id="moltemplate"></span><h2>9.21. moltemplate tool<a class="headerlink" href="#moltemplate-tool" title="Permalink to this headline">¶</a></h2>
-<p>The moltemplate sub-directory contains a Python-based tool for
+<A HREF = "Section_example.html">micelle example</A>.
+</P>
+<HR>
+
+<H4><A NAME = "moltemplate"></A>moltemplate tool 
+</H4>
+<P>The moltemplate sub-directory contains a Python-based tool for
 building molecular systems based on a text-file description, and
 creating LAMMPS data files that encode their molecular topology as
 lists of bonds, angles, dihedrals, etc.  See the README.TXT file for
-more information.</p>
-<p>This tool was written by Andrew Jewett (jewett.aij at gmail.com), who
+more information.
+</P>
+<P>This tool was written by Andrew Jewett (jewett.aij at gmail.com), who
 supports it.  It has its own WWW page at
-<a class="reference external" href="http://moltemplate.org">http://moltemplate.org</a>.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="msi2lmp-tool">
-<span id="msi"></span><h2>9.22. msi2lmp tool<a class="headerlink" href="#msi2lmp-tool" title="Permalink to this headline">¶</a></h2>
-<p>The msi2lmp sub-directory contains a tool for creating LAMMPS input
-data files from Accelrys&#8217; Insight MD code (formerly MSI/Biosym and
-its Discover MD code).  See the README file for more information.</p>
-<p>This tool was written by John Carpenter (Cray), Michael Peachey
+<A HREF = "http://moltemplate.org">http://moltemplate.org</A>.
+</P>
+<HR>
+
+<H4><A NAME = "msi"></A>msi2lmp tool 
+</H4>
+<P>The msi2lmp sub-directory contains a tool for creating LAMMPS input
+data files from Accelrys' Insight MD code (formerly MSI/Biosym and
+its Discover MD code).  See the README file for more information.
+</P>
+<P>This tool was written by John Carpenter (Cray), Michael Peachey
 (Cray), and Steve Lustig (Dupont).  John is now at the Mayo Clinic
-(jec at mayo.edu), but still fields questions about the tool.</p>
-<p>This tool may be out-of-date with respect to the current LAMMPS and
-Insight versions.  Since we don&#8217;t use it at Sandia, you&#8217;ll need to
-experiment with it yourself.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="phonon-tool">
-<span id="phonon"></span><h2>9.23. phonon tool<a class="headerlink" href="#phonon-tool" title="Permalink to this headline">¶</a></h2>
-<p>The phonon sub-directory contains a post-processing tool useful for
-analyzing the output of the <a class="reference internal" href="fix_phonon.html"><em>fix phonon</em></a> command in
-the USER-PHONON package.</p>
-<p>See the README file for instruction on building the tool and what
+(jec at mayo.edu), but still fields questions about the tool.
+</P>
+<P>This tool may be out-of-date with respect to the current LAMMPS and
+Insight versions.  Since we don't use it at Sandia, you'll need to
+experiment with it yourself.
+</P>
+<HR>
+
+<H4><A NAME = "phonon"></A>phonon tool 
+</H4>
+<P>The phonon sub-directory contains a post-processing tool useful for
+analyzing the output of the <A HREF = "fix_phonon.html">fix phonon</A> command in
+the USER-PHONON package.
+</P>
+<P>See the README file for instruction on building the tool and what
 library it needs.  And see the examples/USER/phonon directory
-for example problems that can be post-processed with this tool.</p>
-<p>This tool was written by Ling-Ti Kong at Shanghai Jiao Tong
-University.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="polymer-bonding-tool">
-<span id="polybond"></span><h2>9.24. polymer bonding tool<a class="headerlink" href="#polymer-bonding-tool" title="Permalink to this headline">¶</a></h2>
-<p>The polybond sub-directory contains a Python-based tool useful for
-performing &#8220;programmable polymer bonding&#8221;.  The Python file
-lmpsdata.py provides a &#8220;Lmpsdata&#8221; class with various methods which can
+for example problems that can be post-processed with this tool.
+</P>
+<P>This tool was written by Ling-Ti Kong at Shanghai Jiao Tong
+University.
+</P>
+<HR>
+
+<H4><A NAME = "polybond"></A>polymer bonding tool 
+</H4>
+<P>The polybond sub-directory contains a Python-based tool useful for
+performing "programmable polymer bonding".  The Python file
+lmpsdata.py provides a "Lmpsdata" class with various methods which can
 be invoked by a user-written Python script to create data files with
-complex bonding topologies.</p>
-<p>See the Manual.pdf for details and example scripts.</p>
-<p>This tool was written by Zachary Kraus at Georgia Tech.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="pymol-asphere-tool">
-<span id="pymol"></span><h2>9.25. pymol_asphere tool<a class="headerlink" href="#pymol-asphere-tool" title="Permalink to this headline">¶</a></h2>
-<p>The pymol_asphere sub-directory contains a tool for converting a
+complex bonding topologies.
+</P>
+<P>See the Manual.pdf for details and example scripts.
+</P>
+<P>This tool was written by Zachary Kraus at Georgia Tech.
+</P>
+<HR>
+
+<H4><A NAME = "pymol"></A>pymol_asphere tool 
+</H4>
+<P>The pymol_asphere sub-directory contains a tool for converting a
 LAMMPS dump file that contains orientation info for ellipsoidal
-particles into an input file for the <span class="xref std std-ref">PyMol visualization package</span>.</p>
-<p>Specifically, the tool triangulates the ellipsoids so they can be
+particles into an input file for the <A HREF = "http://pymol.sourceforge.net">PyMol visualization
+package</A>.
+</P>
+
+
+<P>Specifically, the tool triangulates the ellipsoids so they can be
 viewed as true ellipsoidal particles within PyMol.  See the README and
-examples directory within pymol_asphere for more information.</p>
-<p>This tool was written by Mike Brown at Sandia.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="python-tool">
-<span id="pythontools"></span><h2>9.26. python tool<a class="headerlink" href="#python-tool" title="Permalink to this headline">¶</a></h2>
-<p>The python sub-directory contains several Python scripts
-that perform common LAMMPS post-processing tasks, such as:</p>
-<ul class="simple">
-<li>extract thermodynamic info from a log file as columns of numbers</li>
-<li>plot two columns of thermodynamic info from a log file using GnuPlot</li>
-<li>sort the snapshots in a dump file by atom ID</li>
-<li>convert multiple <a class="reference internal" href="neb.html"><em>NEB</em></a> dump files into one dump file for viz</li>
-<li>convert dump files into XYZ, CFG, or PDB format for viz by other packages</li>
-</ul>
-<p>These are simple scripts built on <a class="reference external" href="http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</a> modules.  See the
-README for more info on Pizza.py and how to use these scripts.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="reax-tool">
-<span id="reax"></span><h2>9.27. reax tool<a class="headerlink" href="#reax-tool" title="Permalink to this headline">¶</a></h2>
-<p>The reax sub-directory contains stand-alond codes that can
-post-process the output of the <a class="reference internal" href="fix_reax_bonds.html"><em>fix reax/bonds</em></a>
-command from a LAMMPS simulation using <a class="reference internal" href="pair_reax.html"><em>ReaxFF</em></a>.  See
-the README.txt file for more info.</p>
-<p>These tools were written by Aidan Thompson at Sandia.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="restart2data-tool">
-<span id="restart"></span><h2>9.28. restart2data tool<a class="headerlink" href="#restart2data-tool" title="Permalink to this headline">¶</a></h2>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">This tool is now obsolete and is not included in the
+examples directory within pymol_asphere for more information.
+</P>
+<P>This tool was written by Mike Brown at Sandia.
+</P>
+<HR>
+
+<H4><A NAME = "pythontools"></A>python tool 
+</H4>
+<P>The python sub-directory contains several Python scripts
+that perform common LAMMPS post-processing tasks, such as:
+</P>
+<UL><LI>extract thermodynamic info from a log file as columns of numbers
+<LI>plot two columns of thermodynamic info from a log file using GnuPlot
+<LI>sort the snapshots in a dump file by atom ID
+<LI>convert multiple <A HREF = "neb.html">NEB</A> dump files into one dump file for viz
+<LI>convert dump files into XYZ, CFG, or PDB format for viz by other packages 
+</UL>
+<P>These are simple scripts built on <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</A> modules.  See the
+README for more info on Pizza.py and how to use these scripts.
+</P>
+<HR>
+
+<H4><A NAME = "reax"></A>reax tool 
+</H4>
+<P>The reax sub-directory contains stand-alond codes that can
+post-process the output of the <A HREF = "fix_reax_bonds.html">fix reax/bonds</A>
+command from a LAMMPS simulation using <A HREF = "pair_reax.html">ReaxFF</A>.  See
+the README.txt file for more info.
+</P>
+<P>These tools were written by Aidan Thompson at Sandia.
+</P>
+<HR>
+
+<H4><A NAME = "restart"></A>restart2data tool 
+</H4>
+<P>IMPORTANT NOTE: This tool is now obsolete and is not included in the
 current LAMMPS distribution.  This is becaues there is now a
-<a class="reference internal" href="write_data.html"><em>write_data</em></a> command, which can create a data file
-from within an input script.  Running LAMMPS with the &#8220;-r&#8221;
-<a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> as follows:</p>
-</div>
-<p>lmp_g++ -r restartfile datafile</p>
-<p>is the same as running a 2-line input script:</p>
-<p>read_restart restartfile
-write_data datafile</p>
-<p>which will produce the same data file that the restart2data tool used
+<A HREF = "write_data.html">write_data</A> command, which can create a data file
+from within an input script.  Running LAMMPS with the "-r"
+<A HREF = "Section_start.html#start_7">command-line switch</A> as follows:
+</P>
+<P>lmp_g++ -r restartfile datafile
+</P>
+<P>is the same as running a 2-line input script:
+</P>
+<P>read_restart restartfile
+write_data datafile
+</P>
+<P>which will produce the same data file that the restart2data tool used
 to create.  The following information is included in case you have an
-older version of LAMMPS which still includes the restart2data tool.</p>
-<p>The file restart2data.cpp converts a binary LAMMPS restart file into
-an ASCII data file.  The syntax for running the tool is</p>
-<div class="highlight-python"><div class="highlight"><pre>restart2data restart-file data-file (input-file)
-</pre></div>
-</div>
-<p>Input-file is optional and if specified will contain LAMMPS input
+older version of LAMMPS which still includes the restart2data tool.
+</P>
+<P>The file restart2data.cpp converts a binary LAMMPS restart file into
+an ASCII data file.  The syntax for running the tool is
+</P>
+<PRE>restart2data restart-file data-file (input-file) 
+</PRE>
+<P>Input-file is optional and if specified will contain LAMMPS input
 commands for the masses and force field parameters, instead of putting
 those in the data-file.  Only a few force field styles currently
-support this option.</p>
-<p>This tool must be compiled on a platform that can read the binary file
+support this option.
+</P>
+<P>This tool must be compiled on a platform that can read the binary file
 created by a LAMMPS run, since binary files are not compatible across
-all platforms.</p>
-<p>Note that a text data file has less precision than a binary restart
+all platforms.
+</P>
+<P>Note that a text data file has less precision than a binary restart
 file.  Hence, continuing a run from a converted data file will
 typically not conform as closely to a previous run as will restarting
-from a binary restart file.</p>
-<p>If a &#8220;%&#8221; appears in the specified restart-file, the tool expects a set
-of multiple files to exist.  See the <a class="reference internal" href="restart.html"><em>restart</em></a> and
-<a class="reference internal" href="write_restart.html"><em>write_restart</em></a> commands for info on how such sets
-of files are written by LAMMPS, and how the files are named.</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="vim-tool">
-<span id="vim"></span><h2>9.29. vim tool<a class="headerlink" href="#vim-tool" title="Permalink to this headline">¶</a></h2>
-<p>The files in the tools/vim directory are add-ons to the VIM editor
+from a binary restart file.
+</P>
+<P>If a "%" appears in the specified restart-file, the tool expects a set
+of multiple files to exist.  See the <A HREF = "restart.html">restart</A> and
+<A HREF = "write_restart.html">write_restart</A> commands for info on how such sets
+of files are written by LAMMPS, and how the files are named.
+</P>
+<HR>
+
+<H4><A NAME = "vim"></A>vim tool 
+</H4>
+<P>The files in the tools/vim directory are add-ons to the VIM editor
 that allow easier editing of LAMMPS input scripts.  See the README.txt
-file for details.</p>
-<p>These files were provided by Gerolf Ziegenhain (gerolf at
-ziegenhain.com)</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="xmgrace-tool">
-<span id="xmgrace"></span><h2>9.30. xmgrace tool<a class="headerlink" href="#xmgrace-tool" title="Permalink to this headline">¶</a></h2>
-<p>The files in the tools/xmgrace directory can be used to plot the
+file for details.
+</P>
+<P>These files were provided by Gerolf Ziegenhain (gerolf at
+ziegenhain.com)
+</P>
+<HR>
+
+<H4><A NAME = "xmgrace"></A>xmgrace tool 
+</H4>
+<P>The files in the tools/xmgrace directory can be used to plot the
 thermodynamic data in LAMMPS log files via the xmgrace plotting
 package.  There are several tools in the directory that can be used in
 post-processing mode.  The lammpsplot.cpp file can be compiled and
 used to create plots from the current state of a running LAMMPS
-simulation.</p>
-<p>See the README file for details.</p>
-<p>These files were provided by Vikas Varshney (vv0210 at gmail.com)</p>
-<hr class="docutils" />
-</div>
-<div class="section" id="xmovie-tool">
-<span id="xmovie"></span><h2>9.31. xmovie tool<a class="headerlink" href="#xmovie-tool" title="Permalink to this headline">¶</a></h2>
-<p>The xmovie tool is an X-based visualization package that can read
+simulation.
+</P>
+<P>See the README file for details.
+</P>
+<P>These files were provided by Vikas Varshney (vv0210 at gmail.com)
+</P>
+<HR>
+
+<H4><A NAME = "xmovie"></A>xmovie tool 
+</H4>
+<P>The xmovie tool is an X-based visualization package that can read
 LAMMPS dump files and animate them.  It is in its own sub-directory
 with the tools directory.  You may need to modify its Makefile so that
-it can find the appropriate X libraries to link against.</p>
-<p>The syntax for running xmovie is</p>
-<div class="highlight-python"><div class="highlight"><pre>xmovie [options] dump.file1 dump.file2 ...
-</pre></div>
-</div>
-<p>If you just type &#8220;xmovie&#8221; you will see a list of options.  Note that
+it can find the appropriate X libraries to link against.
+</P>
+<P>The syntax for running xmovie is
+</P>
+<PRE>xmovie [options] dump.file1 dump.file2 ... 
+</PRE>
+<P>If you just type "xmovie" you will see a list of options.  Note that
 by default, LAMMPS dump files are in scaled coordinates, so you
 typically need to use the -scale option with xmovie.  When xmovie runs
 it opens a visualization window and a control window.  The control
-options are straightforward to use.</p>
-<p>Xmovie was mostly written by Mike Uttormark (U Wisconsin) while he
+options are straightforward to use.
+</P>
+<P>Xmovie was mostly written by Mike Uttormark (U Wisconsin) while he
 spent a summer at Sandia.  It displays 2d projections of a 3d domain.
 While simple in design, it is an amazingly fast program that can
-render large numbers of atoms very quickly.  It&#8217;s a useful tool for
+render large numbers of atoms very quickly.  It's a useful tool for
 debugging LAMMPS input and output and making sure your simulation is
 doing what you think it should.  The animations on the Examples page
-of the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW site</a> were created with xmovie.</p>
-<p>I&#8217;ve lost contact with Mike, so I hope he&#8217;s comfortable with us
-distributing his great tool!</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
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\ No newline at end of file
+of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW site</A> were created with xmovie.
+</P>
+<P>I've lost contact with Mike, so I hope he's comfortable with us
+distributing his great tool!
+</P>
+</HTML>
diff --git a/doc/accelerate_cuda.html b/doc/accelerate_cuda.html
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+<HTML>
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+</CENTER>
 
 
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-  <p><a class="reference internal" href="Section_accelerate.html"><em>Return to Section accelerate overview</em></a></p>
-<div class="section" id="user-cuda-package">
-<h1>5.USER-CUDA package<a class="headerlink" href="#user-cuda-package" title="Permalink to this headline">¶</a></h1>
-<p>The USER-CUDA package was developed by Christian Trott (Sandia) while
+
+
+<HR>
+
+<P><A HREF = "Section_accelerate.html">Return to Section accelerate overview</A>
+</P>
+<H4>5.3.1 USER-CUDA package 
+</H4>
+<P>The USER-CUDA package was developed by Christian Trott (Sandia) while
 at U Technology Ilmenau in Germany.  It provides NVIDIA GPU versions
 of many pair styles, many fixes, a few computes, and for long-range
 Coulombics via the PPPM command.  It has the following general
-features:</p>
-<ul class="simple">
-<li>The package is designed to allow an entire LAMMPS calculation, for
+features:
+</P>
+<UL><LI>The package is designed to allow an entire LAMMPS calculation, for
 many timesteps, to run entirely on the GPU (except for inter-processor
 MPI communication), so that atom-based data (e.g. coordinates, forces)
-do not have to move back-and-forth between the CPU and GPU.</li>
-<li>The speed-up advantage of this approach is typically better when the
-number of atoms per GPU is large</li>
-<li>Data will stay on the GPU until a timestep where a non-USER-CUDA fix
+do not have to move back-and-forth between the CPU and GPU. 
+
+<LI>The speed-up advantage of this approach is typically better when the
+number of atoms per GPU is large 
+
+<LI>Data will stay on the GPU until a timestep where a non-USER-CUDA fix
 or compute is invoked.  Whenever a non-GPU operation occurs (fix,
 compute, output), data automatically moves back to the CPU as needed.
 This may incur a performance penalty, but should otherwise work
-transparently.</li>
-<li>Neighbor lists are constructed on the GPU.</li>
-<li>The package only supports use of a single MPI task, running on a
-single CPU (core), assigned to each GPU.</li>
-</ul>
-<p>Here is a quick overview of how to use the USER-CUDA package:</p>
-<ul class="simple">
-<li>build the library in lib/cuda for your GPU hardware with desired precision</li>
-<li>include the USER-CUDA package and build LAMMPS</li>
-<li>use the mpirun command to specify 1 MPI task per GPU (on each node)</li>
-<li>enable the USER-CUDA package via the &#8220;-c on&#8221; command-line switch</li>
-<li>specify the # of GPUs per node</li>
-<li>use USER-CUDA styles in your input script</li>
-</ul>
-<p>The latter two steps can be done using the &#8220;-pk cuda&#8221; and &#8220;-sf cuda&#8221;
-<a class="reference internal" href="Section_start.html#start-7"><span>command-line switches</span></a> respectively.  Or
-the effect of the &#8220;-pk&#8221; or &#8220;-sf&#8221; switches can be duplicated by adding
-the <a class="reference internal" href="package.html"><em>package cuda</em></a> or <a class="reference internal" href="suffix.html"><em>suffix cuda</em></a> commands
-respectively to your input script.</p>
-<p><strong>Required hardware/software:</strong></p>
-<p>To use this package, you need to have one or more NVIDIA GPUs and
-install the NVIDIA Cuda software on your system:</p>
-<p>Your NVIDIA GPU needs to support Compute Capability 1.3. This list may
-help you to find out the Compute Capability of your card:</p>
-<p><a class="reference external" href="http://en.wikipedia.org/wiki/Comparison_of_Nvidia_graphics_processing_units">http://en.wikipedia.org/wiki/Comparison_of_Nvidia_graphics_processing_units</a></p>
-<p>Install the Nvidia Cuda Toolkit (version 3.2 or higher) and the
+transparently. 
+
+<LI>Neighbor lists are constructed on the GPU. 
+
+<LI>The package only supports use of a single MPI task, running on a
+single CPU (core), assigned to each GPU. 
+</UL>
+<P>Here is a quick overview of how to use the USER-CUDA package:
+</P>
+<UL><LI>build the library in lib/cuda for your GPU hardware with desired precision
+<LI>include the USER-CUDA package and build LAMMPS
+<LI>use the mpirun command to specify 1 MPI task per GPU (on each node)
+<LI>enable the USER-CUDA package via the "-c on" command-line switch
+<LI>specify the # of GPUs per node
+<LI>use USER-CUDA styles in your input script 
+</UL>
+<P>The latter two steps can be done using the "-pk cuda" and "-sf cuda"
+<A HREF = "Section_start.html#start_7">command-line switches</A> respectively.  Or
+the effect of the "-pk" or "-sf" switches can be duplicated by adding
+the <A HREF = "package.html">package cuda</A> or <A HREF = "suffix.html">suffix cuda</A> commands
+respectively to your input script.
+</P>
+<P><B>Required hardware/software:</B>
+</P>
+<P>To use this package, you need to have one or more NVIDIA GPUs and
+install the NVIDIA Cuda software on your system:
+</P>
+<P>Your NVIDIA GPU needs to support Compute Capability 1.3. This list may
+help you to find out the Compute Capability of your card:
+</P>
+<P>http://en.wikipedia.org/wiki/Comparison_of_Nvidia_graphics_processing_units
+</P>
+<P>Install the Nvidia Cuda Toolkit (version 3.2 or higher) and the
 corresponding GPU drivers.  The Nvidia Cuda SDK is not required, but
 we recommend it also be installed.  You can then make sure its sample
-projects can be compiled without problems.</p>
-<p><strong>Building LAMMPS with the USER-CUDA package:</strong></p>
-<p>This requires two steps (a,b): build the USER-CUDA library, then build
-LAMMPS with the USER-CUDA package.</p>
-<p>You can do both these steps in one line, using the src/Make.py script,
-described in <a class="reference internal" href="Section_start.html#start-4"><span>Section 2.4</span></a> of the manual.
-Type &#8220;Make.py -h&#8221; for help.  If run from the src directory, this
+projects can be compiled without problems.
+</P>
+<P><B>Building LAMMPS with the USER-CUDA package:</B>
+</P>
+<P>This requires two steps (a,b): build the USER-CUDA library, then build
+LAMMPS with the USER-CUDA package.
+</P>
+<P>You can do both these steps in one line, using the src/Make.py script,
+described in <A HREF = "Section_start.html#start_4">Section 2.4</A> of the manual.
+Type "Make.py -h" for help.  If run from the src directory, this
 command will create src/lmp_cuda using src/MAKE/Makefile.mpi as the
-starting Makefile.machine:</p>
-<div class="highlight-python"><div class="highlight"><pre>Make.py -p cuda -cuda mode=single arch=20 -o cuda lib-cuda file mpi
-</pre></div>
-</div>
-<p>Or you can follow these two (a,b) steps:</p>
-<ol class="loweralpha simple">
-<li>Build the USER-CUDA library</li>
-</ol>
-<p>The USER-CUDA library is in lammps/lib/cuda.  If your <em>CUDA</em> toolkit
-is not installed in the default system directoy <em>/usr/local/cuda</em> edit
-the file <em>lib/cuda/Makefile.common</em> accordingly.</p>
-<p>To build the library with the settings in lib/cuda/Makefile.default,
-simply type:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">make</span>
-</pre></div>
-</div>
-<p>To set options when the library is built, type &#8220;make OPTIONS&#8221;, where
-<em>OPTIONS</em> are one or more of the following. The settings will be
-written to the <em>lib/cuda/Makefile.defaults</em> before the build.</p>
-<pre class="literal-block">
-<em>precision=N</em> to set the precision level
+starting Makefile.machine:
+</P>
+<PRE>Make.py -p cuda -cuda mode=single arch=20 -o cuda lib-cuda file mpi 
+</PRE>
+<P>Or you can follow these two (a,b) steps:
+</P>
+<P>(a) Build the USER-CUDA library
+</P>
+<P>The USER-CUDA library is in lammps/lib/cuda.  If your <I>CUDA</I> toolkit
+is not installed in the default system directoy <I>/usr/local/cuda</I> edit
+the file <I>lib/cuda/Makefile.common</I> accordingly.
+</P>
+<P>To build the library with the settings in lib/cuda/Makefile.default,
+simply type:
+</P>
+<PRE>make 
+</PRE>
+<P>To set options when the library is built, type "make OPTIONS", where
+<I>OPTIONS</I> are one or more of the following. The settings will be
+written to the <I>lib/cuda/Makefile.defaults</I> before the build.
+</P>
+<PRE><I>precision=N</I> to set the precision level
   N = 1 for single precision (default)
   N = 2 for double precision
   N = 3 for positions in double precision
   N = 4 for positions and velocities in double precision
-<em>arch=M</em> to set GPU compute capability
+<I>arch=M</I> to set GPU compute capability
   M = 35 for Kepler GPUs
   M = 20 for CC2.0 (GF100/110, e.g. C2050,GTX580,GTX470) (default)
   M = 21 for CC2.1 (GF104/114,  e.g. GTX560, GTX460, GTX450)
   M = 13 for CC1.3 (GF200, e.g. C1060, GTX285)
-<em>prec_timer=0/1</em> to use hi-precision timers
+<I>prec_timer=0/1</I> to use hi-precision timers
   0 = do not use them (default)
   1 = use them
-  this is usually only useful for Mac machines
-<em>dbg=0/1</em> to activate debug mode
+  this is usually only useful for Mac machines 
+<I>dbg=0/1</I> to activate debug mode
   0 = no debug mode (default)
   1 = yes debug mode
   this is only useful for developers
-<em>cufft=1</em> for use of the CUDA FFT library
+<I>cufft=1</I> for use of the CUDA FFT library
   0 = no CUFFT support (default)
-  in the future other CUDA-enabled FFT libraries might be supported
-</pre>
-<p>If the build is successful, it will produce the files liblammpscuda.a and
-Makefile.lammps.</p>
-<p>Note that if you change any of the options (like precision), you need
-to re-build the entire library.  Do a &#8220;make clean&#8221; first, followed by
-&#8220;make&#8221;.</p>
-<ol class="loweralpha simple" start="2">
-<li>Build LAMMPS with the USER-CUDA package</li>
-</ol>
-<div class="highlight-python"><div class="highlight"><pre>cd lammps/src
+  in the future other CUDA-enabled FFT libraries might be supported 
+</PRE>
+<P>If the build is successful, it will produce the files liblammpscuda.a and
+Makefile.lammps.
+</P>
+<P>Note that if you change any of the options (like precision), you need
+to re-build the entire library.  Do a "make clean" first, followed by
+"make".
+</P>
+<P>(b) Build LAMMPS with the USER-CUDA package
+</P>
+<PRE>cd lammps/src
 make yes-user-cuda
-make machine
-</pre></div>
-</div>
-<p>No additional compile/link flags are needed in Makefile.machine.</p>
-<p>Note that if you change the USER-CUDA library precision (discussed
+make machine 
+</PRE>
+<P>No additional compile/link flags are needed in Makefile.machine.
+</P>
+<P>Note that if you change the USER-CUDA library precision (discussed
 above) and rebuild the USER-CUDA library, then you also need to
 re-install the USER-CUDA package and re-build LAMMPS, so that all
 affected files are re-compiled and linked to the new USER-CUDA
-library.</p>
-<p><strong>Run with the USER-CUDA package from the command line:</strong></p>
-<p>The mpirun or mpiexec command sets the total number of MPI tasks used
+library.
+</P>
+<P><B>Run with the USER-CUDA package from the command line:</B>
+</P>
+<P>The mpirun or mpiexec command sets the total number of MPI tasks used
 by LAMMPS (one or multiple per compute node) and the number of MPI
 tasks used per node.  E.g. the mpirun command in MPICH does this via
-its -np and -ppn switches.  Ditto for OpenMPI via -np and -npernode.</p>
-<p>When using the USER-CUDA package, you must use exactly one MPI task
-per physical GPU.</p>
-<p>You must use the &#8220;-c on&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> to enable the USER-CUDA package.
-The &#8220;-c on&#8221; switch also issues a default <a class="reference internal" href="package.html"><em>package cuda 1</em></a>
+its -np and -ppn switches.  Ditto for OpenMPI via -np and -npernode.
+</P>
+<P>When using the USER-CUDA package, you must use exactly one MPI task
+per physical GPU.
+</P>
+<P>You must use the "-c on" <A HREF = "Section_start.html#start_7">command-line
+switch</A> to enable the USER-CUDA package.
+The "-c on" switch also issues a default <A HREF = "package.html">package cuda 1</A>
 command which sets various USER-CUDA options to default values, as
-discussed on the <a class="reference internal" href="package.html"><em>package</em></a> command doc page.</p>
-<p>Use the &#8220;-sf cuda&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>,
-which will automatically append &#8220;cuda&#8221; to styles that support it.  Use
-the &#8220;-pk cuda Ng&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> to
+discussed on the <A HREF = "package.html">package</A> command doc page.
+</P>
+<P>Use the "-sf cuda" <A HREF = "Section_start.html#start_7">command-line switch</A>,
+which will automatically append "cuda" to styles that support it.  Use
+the "-pk cuda Ng" <A HREF = "Section_start.html#start_7">command-line switch</A> to
 set Ng = # of GPUs per node to a different value than the default set
-by the &#8220;-c on&#8221; switch (1 GPU) or change other <a class="reference internal" href="package.html"><em>package cuda</em></a> options.</p>
-<div class="highlight-python"><div class="highlight"><pre>lmp_machine -c on -sf cuda -pk cuda 1 -in in.script                       # 1 MPI task uses 1 GPU
+by the "-c on" switch (1 GPU) or change other <A HREF = "package.html">package
+cuda</A> options.
+</P>
+<PRE>lmp_machine -c on -sf cuda -pk cuda 1 -in in.script                       # 1 MPI task uses 1 GPU
 mpirun -np 2 lmp_machine -c on -sf cuda -pk cuda 2 -in in.script          # 2 MPI tasks use 2 GPUs on a single 16-core (or whatever) node
-mpirun -np 24 -ppn 2 lmp_machine -c on -sf cuda -pk cuda 2 -in in.script  # ditto on 12 16-core nodes
-</pre></div>
-</div>
-<p>The syntax for the &#8220;-pk&#8221; switch is the same as same as the &#8220;package
-cuda&#8221; command.  See the <a class="reference internal" href="package.html"><em>package</em></a> command doc page for
+mpirun -np 24 -ppn 2 lmp_machine -c on -sf cuda -pk cuda 2 -in in.script  # ditto on 12 16-core nodes 
+</PRE>
+<P>The syntax for the "-pk" switch is the same as same as the "package
+cuda" command.  See the <A HREF = "package.html">package</A> command doc page for
 details, including the default values used for all its options if it
-is not specified.</p>
-<p>Note that the default for the <a class="reference internal" href="package.html"><em>package cuda</em></a> command is
-to set the Newton flag to &#8220;off&#8221; for both pairwise and bonded
+is not specified.
+</P>
+<P>Note that the default for the <A HREF = "package.html">package cuda</A> command is
+to set the Newton flag to "off" for both pairwise and bonded
 interactions.  This typically gives fastest performance.  If the
-<a class="reference internal" href="newton.html"><em>newton</em></a> command is used in the input script, it can
-override these defaults.</p>
-<p><strong>Or run with the USER-CUDA package by editing an input script:</strong></p>
-<p>The discussion above for the mpirun/mpiexec command and the requirement
-of one MPI task per GPU is the same.</p>
-<p>You must still use the &#8220;-c on&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> to enable the USER-CUDA package.</p>
-<p>Use the <a class="reference internal" href="suffix.html"><em>suffix cuda</em></a> command, or you can explicitly add a
-&#8220;cuda&#8221; suffix to individual styles in your input script, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/cuda 2.5
-</pre></div>
-</div>
-<p>You only need to use the <a class="reference internal" href="package.html"><em>package cuda</em></a> command if you
+<A HREF = "newton.html">newton</A> command is used in the input script, it can
+override these defaults.
+</P>
+<P><B>Or run with the USER-CUDA package by editing an input script:</B>
+</P>
+<P>The discussion above for the mpirun/mpiexec command and the requirement
+of one MPI task per GPU is the same.
+</P>
+<P>You must still use the "-c on" <A HREF = "Section_start.html#start_7">command-line
+switch</A> to enable the USER-CUDA package.
+</P>
+<P>Use the <A HREF = "suffix.html">suffix cuda</A> command, or you can explicitly add a
+"cuda" suffix to individual styles in your input script, e.g.
+</P>
+<PRE>pair_style lj/cut/cuda 2.5 
+</PRE>
+<P>You only need to use the <A HREF = "package.html">package cuda</A> command if you
 wish to change any of its option defaults, including the number of
-GPUs/node (default = 1), as set by the &#8220;-c on&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.</p>
-<p><strong>Speed-ups to expect:</strong></p>
-<p>The performance of a GPU versus a multi-core CPU is a function of your
+GPUs/node (default = 1), as set by the "-c on" <A HREF = "Section_start.html#start_7">command-line
+switch</A>.
+</P>
+<P><B>Speed-ups to expect:</B>
+</P>
+<P>The performance of a GPU versus a multi-core CPU is a function of your
 hardware, which pair style is used, the number of atoms/GPU, and the
-precision used on the GPU (double, single, mixed).</p>
-<p>See the <a class="reference external" href="http://lammps.sandia.gov/bench.html">Benchmark page</a> of the
+precision used on the GPU (double, single, mixed).
+</P>
+<P>See the <A HREF = "http://lammps.sandia.gov/bench.html">Benchmark page</A> of the
 LAMMPS web site for performance of the USER-CUDA package on different
-hardware.</p>
-<p><strong>Guidelines for best performance:</strong></p>
-<ul class="simple">
-<li>The USER-CUDA package offers more speed-up relative to CPU performance
+hardware.
+</P>
+<P><B>Guidelines for best performance:</B>
+</P>
+<UL><LI>The USER-CUDA package offers more speed-up relative to CPU performance
 when the number of atoms per GPU is large, e.g. on the order of tens
-or hundreds of 1000s.</li>
-<li>As noted above, this package will continue to run a simulation
+or hundreds of 1000s. 
+
+<LI>As noted above, this package will continue to run a simulation
 entirely on the GPU(s) (except for inter-processor MPI communication),
 for multiple timesteps, until a CPU calculation is required, either by
 a fix or compute that is non-GPU-ized, or until output is performed
 (thermo or dump snapshot or restart file).  The less often this
-occurs, the faster your simulation will run.</li>
-</ul>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>None.</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-  
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-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
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-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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\ No newline at end of file
+occurs, the faster your simulation will run. 
+</UL>
+<P><B>Restrictions:</B>
+</P>
+<P>None.
+</P>
+</HTML>
diff --git a/doc/accelerate_gpu.html b/doc/accelerate_gpu.html
index 95edb9fd70..fcf563e175 100644
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+++ b/doc/accelerate_gpu.html
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+<HTML>
+<CENTER><A HREF = "Section_packages.html">Previous Section</A> - <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> -
+<A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-            
-  <p><a class="reference internal" href="Section_accelerate.html"><em>Return to Section accelerate overview</em></a></p>
-<div class="section" id="gpu-package">
-<h1>5.GPU package<a class="headerlink" href="#gpu-package" title="Permalink to this headline">¶</a></h1>
-<p>The GPU package was developed by Mike Brown at ORNL and his
+
+
+<HR>
+
+<P><A HREF = "Section_accelerate.html">Return to Section accelerate overview</A>
+</P>
+<H4>5.3.2 GPU package 
+</H4>
+<P>The GPU package was developed by Mike Brown at ORNL and his
 collaborators, particularly Trung Nguyen (ORNL).  It provides GPU
 versions of many pair styles, including the 3-body Stillinger-Weber
-pair style, and for <a class="reference internal" href="kspace_style.html"><em>kspace_style pppm</em></a> for
-long-range Coulombics.  It has the following general features:</p>
-<ul class="simple">
-<li>It is designed to exploit common GPU hardware configurations where one
+pair style, and for <A HREF = "kspace_style.html">kspace_style pppm</A> for
+long-range Coulombics.  It has the following general features:
+</P>
+<UL><LI>It is designed to exploit common GPU hardware configurations where one
 or more GPUs are coupled to many cores of one or more multi-core CPUs,
-e.g. within a node of a parallel machine.</li>
-<li>Atom-based data (e.g. coordinates, forces) moves back-and-forth
-between the CPU(s) and GPU every timestep.</li>
-<li>Neighbor lists can be built on the CPU or on the GPU</li>
-<li>The charge assignement and force interpolation portions of PPPM can be
+e.g. within a node of a parallel machine. 
+
+<LI>Atom-based data (e.g. coordinates, forces) moves back-and-forth
+between the CPU(s) and GPU every timestep. 
+
+<LI>Neighbor lists can be built on the CPU or on the GPU 
+
+<LI>The charge assignement and force interpolation portions of PPPM can be
 run on the GPU.  The FFT portion, which requires MPI communication
-between processors, runs on the CPU.</li>
-<li>Asynchronous force computations can be performed simultaneously on the
-CPU(s) and GPU.</li>
-<li>It allows for GPU computations to be performed in single or double
+between processors, runs on the CPU. 
+
+<LI>Asynchronous force computations can be performed simultaneously on the
+CPU(s) and GPU. 
+
+<LI>It allows for GPU computations to be performed in single or double
 precision, or in mixed-mode precision, where pairwise forces are
 computed in single precision, but accumulated into double-precision
-force vectors.</li>
-<li>LAMMPS-specific code is in the GPU package.  It makes calls to a
+force vectors. 
+
+<LI>LAMMPS-specific code is in the GPU package.  It makes calls to a
 generic GPU library in the lib/gpu directory.  This library provides
 NVIDIA support as well as more general OpenCL support, so that the
 same functionality can eventually be supported on a variety of GPU
-hardware.</li>
-</ul>
-<p>Here is a quick overview of how to use the GPU package:</p>
-<ul class="simple">
-<li>build the library in lib/gpu for your GPU hardware wity desired precision</li>
-<li>include the GPU package and build LAMMPS</li>
-<li>use the mpirun command to set the number of MPI tasks/node which determines the number of MPI tasks/GPU</li>
-<li>specify the # of GPUs per node</li>
-<li>use GPU styles in your input script</li>
-</ul>
-<p>The latter two steps can be done using the &#8220;-pk gpu&#8221; and &#8220;-sf gpu&#8221;
-<a class="reference internal" href="Section_start.html#start-7"><span>command-line switches</span></a> respectively.  Or
-the effect of the &#8220;-pk&#8221; or &#8220;-sf&#8221; switches can be duplicated by adding
-the <a class="reference internal" href="package.html"><em>package gpu</em></a> or <a class="reference internal" href="suffix.html"><em>suffix gpu</em></a> commands
-respectively to your input script.</p>
-<p><strong>Required hardware/software:</strong></p>
-<p>To use this package, you currently need to have an NVIDIA GPU and
-install the NVIDIA Cuda software on your system:</p>
-<ul class="simple">
-<li>Check if you have an NVIDIA GPU: cat /proc/driver/nvidia/gpus/0/information</li>
-<li>Go to <a class="reference external" href="http://www.nvidia.com/object/cuda_get.html">http://www.nvidia.com/object/cuda_get.html</a></li>
-<li>Install a driver and toolkit appropriate for your system (SDK is not necessary)</li>
-<li>Run lammps/lib/gpu/nvc_get_devices (after building the GPU library, see below) to list supported devices and properties</li>
-</ul>
-<p><strong>Building LAMMPS with the GPU package:</strong></p>
-<p>This requires two steps (a,b): build the GPU library, then build
-LAMMPS with the GPU package.</p>
-<p>You can do both these steps in one line, using the src/Make.py script,
-described in <a class="reference internal" href="Section_start.html#start-4"><span>Section 2.4</span></a> of the manual.
-Type &#8220;Make.py -h&#8221; for help.  If run from the src directory, this
+hardware. 
+</UL>
+<P>Here is a quick overview of how to use the GPU package:
+</P>
+<UL><LI>build the library in lib/gpu for your GPU hardware wity desired precision
+<LI>include the GPU package and build LAMMPS
+<LI>use the mpirun command to set the number of MPI tasks/node which determines the number of MPI tasks/GPU
+<LI>specify the # of GPUs per node
+<LI>use GPU styles in your input script 
+</UL>
+<P>The latter two steps can be done using the "-pk gpu" and "-sf gpu"
+<A HREF = "Section_start.html#start_7">command-line switches</A> respectively.  Or
+the effect of the "-pk" or "-sf" switches can be duplicated by adding
+the <A HREF = "package.html">package gpu</A> or <A HREF = "suffix.html">suffix gpu</A> commands
+respectively to your input script.
+</P>
+<P><B>Required hardware/software:</B>
+</P>
+<P>To use this package, you currently need to have an NVIDIA GPU and
+install the NVIDIA Cuda software on your system:
+</P>
+<UL><LI>Check if you have an NVIDIA GPU: cat /proc/driver/nvidia/gpus/0/information
+<LI>Go to http://www.nvidia.com/object/cuda_get.html
+<LI>Install a driver and toolkit appropriate for your system (SDK is not necessary)
+<LI>Run lammps/lib/gpu/nvc_get_devices (after building the GPU library, see below) to list supported devices and properties 
+</UL>
+<P><B>Building LAMMPS with the GPU package:</B>
+</P>
+<P>This requires two steps (a,b): build the GPU library, then build
+LAMMPS with the GPU package.
+</P>
+<P>You can do both these steps in one line, using the src/Make.py script,
+described in <A HREF = "Section_start.html#start_4">Section 2.4</A> of the manual.
+Type "Make.py -h" for help.  If run from the src directory, this
 command will create src/lmp_gpu using src/MAKE/Makefile.mpi as the
-starting Makefile.machine:</p>
-<div class="highlight-python"><div class="highlight"><pre>Make.py -p gpu -gpu mode=single arch=31 -o gpu lib-gpu file mpi
-</pre></div>
-</div>
-<p>Or you can follow these two (a,b) steps:</p>
-<ol class="loweralpha simple">
-<li>Build the GPU library</li>
-</ol>
-<p>The GPU library is in lammps/lib/gpu.  Select a Makefile.machine (in
+starting Makefile.machine:
+</P>
+<PRE>Make.py -p gpu -gpu mode=single arch=31 -o gpu lib-gpu file mpi 
+</PRE>
+<P>Or you can follow these two (a,b) steps:
+</P>
+<P>(a) Build the GPU library
+</P>
+<P>The GPU library is in lammps/lib/gpu.  Select a Makefile.machine (in
 lib/gpu) appropriate for your system.  You should pay special
-attention to 3 settings in this makefile.</p>
-<ul class="simple">
-<li>CUDA_HOME = needs to be where NVIDIA Cuda software is installed on your system</li>
-<li>CUDA_ARCH = needs to be appropriate to your GPUs</li>
-<li>CUDA_PREC = precision (double, mixed, single) you desire</li>
-</ul>
-<p>See lib/gpu/Makefile.linux.double for examples of the ARCH settings
+attention to 3 settings in this makefile.
+</P>
+<UL><LI>CUDA_HOME = needs to be where NVIDIA Cuda software is installed on your system
+<LI>CUDA_ARCH = needs to be appropriate to your GPUs
+<LI>CUDA_PREC = precision (double, mixed, single) you desire 
+</UL>
+<P>See lib/gpu/Makefile.linux.double for examples of the ARCH settings
 for different GPU choices, e.g. Fermi vs Kepler.  It also lists the
-possible precision settings:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">CUDA_PREC</span> <span class="o">=</span> <span class="o">-</span><span class="n">D_SINGLE_SINGLE</span>  <span class="c"># single precision for all calculations</span>
-<span class="n">CUDA_PREC</span> <span class="o">=</span> <span class="o">-</span><span class="n">D_DOUBLE_DOUBLE</span>  <span class="c"># double precision for all calculations</span>
-<span class="n">CUDA_PREC</span> <span class="o">=</span> <span class="o">-</span><span class="n">D_SINGLE_DOUBLE</span>  <span class="c"># accumulation of forces, etc, in double</span>
-</pre></div>
-</div>
-<p>The last setting is the mixed mode referred to above.  Note that your
+possible precision settings:
+</P>
+<PRE>CUDA_PREC = -D_SINGLE_SINGLE  # single precision for all calculations
+CUDA_PREC = -D_DOUBLE_DOUBLE  # double precision for all calculations
+CUDA_PREC = -D_SINGLE_DOUBLE  # accumulation of forces, etc, in double 
+</PRE>
+<P>The last setting is the mixed mode referred to above.  Note that your
 GPU must support double precision to use either the 2nd or 3rd of
-these settings.</p>
-<p>To build the library, type:</p>
-<div class="highlight-python"><div class="highlight"><pre>make -f Makefile.machine
-</pre></div>
-</div>
-<p>If successful, it will produce the files libgpu.a and Makefile.lammps.</p>
-<p>The latter file has 3 settings that need to be appropriate for the
+these settings.
+</P>
+<P>To build the library, type:
+</P>
+<PRE>make -f Makefile.machine 
+</PRE>
+<P>If successful, it will produce the files libgpu.a and Makefile.lammps.
+</P>
+<P>The latter file has 3 settings that need to be appropriate for the
 paths and settings for the CUDA system software on your machine.
 Makefile.lammps is a copy of the file specified by the EXTRAMAKE
 setting in Makefile.machine.  You can change EXTRAMAKE or create your
-own Makefile.lammps.machine if needed.</p>
-<p>Note that to change the precision of the GPU library, you need to
-re-build the entire library.  Do a &#8220;clean&#8221; first, e.g. &#8220;make -f
-Makefile.linux clean&#8221;, followed by the make command above.</p>
-<ol class="loweralpha simple" start="2">
-<li>Build LAMMPS with the GPU package</li>
-</ol>
-<div class="highlight-python"><div class="highlight"><pre>cd lammps/src
+own Makefile.lammps.machine if needed.
+</P>
+<P>Note that to change the precision of the GPU library, you need to
+re-build the entire library.  Do a "clean" first, e.g. "make -f
+Makefile.linux clean", followed by the make command above.
+</P>
+<P>(b) Build LAMMPS with the GPU package
+</P>
+<PRE>cd lammps/src
 make yes-gpu
-make machine
-</pre></div>
-</div>
-<p>No additional compile/link flags are needed in Makefile.machine.</p>
-<p>Note that if you change the GPU library precision (discussed above)
+make machine 
+</PRE>
+<P>No additional compile/link flags are needed in Makefile.machine.
+</P>
+<P>Note that if you change the GPU library precision (discussed above)
 and rebuild the GPU library, then you also need to re-install the GPU
 package and re-build LAMMPS, so that all affected files are
-re-compiled and linked to the new GPU library.</p>
-<p><strong>Run with the GPU package from the command line:</strong></p>
-<p>The mpirun or mpiexec command sets the total number of MPI tasks used
+re-compiled and linked to the new GPU library.
+</P>
+<P><B>Run with the GPU package from the command line:</B>
+</P>
+<P>The mpirun or mpiexec command sets the total number of MPI tasks used
 by LAMMPS (one or multiple per compute node) and the number of MPI
 tasks used per node.  E.g. the mpirun command in MPICH does this via
-its -np and -ppn switches.  Ditto for OpenMPI via -np and -npernode.</p>
-<p>When using the GPU package, you cannot assign more than one GPU to a
+its -np and -ppn switches.  Ditto for OpenMPI via -np and -npernode.
+</P>
+<P>When using the GPU package, you cannot assign more than one GPU to a
 single MPI task.  However multiple MPI tasks can share the same GPU,
 and in many cases it will be more efficient to run this way.  Likewise
 it may be more efficient to use less MPI tasks/node than the available
 # of CPU cores.  Assignment of multiple MPI tasks to a GPU will happen
 automatically if you create more MPI tasks/node than there are
 GPUs/mode.  E.g. with 8 MPI tasks/node and 2 GPUs, each GPU will be
-shared by 4 MPI tasks.</p>
-<p>Use the &#8220;-sf gpu&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>,
-which will automatically append &#8220;gpu&#8221; to styles that support it.  Use
-the &#8220;-pk gpu Ng&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> to
-set Ng = # of GPUs/node to use.</p>
-<div class="highlight-python"><div class="highlight"><pre>lmp_machine -sf gpu -pk gpu 1 -in in.script                         # 1 MPI task uses 1 GPU
+shared by 4 MPI tasks.
+</P>
+<P>Use the "-sf gpu" <A HREF = "Section_start.html#start_7">command-line switch</A>,
+which will automatically append "gpu" to styles that support it.  Use
+the "-pk gpu Ng" <A HREF = "Section_start.html#start_7">command-line switch</A> to
+set Ng = # of GPUs/node to use.
+</P>
+<PRE>lmp_machine -sf gpu -pk gpu 1 -in in.script                         # 1 MPI task uses 1 GPU
 mpirun -np 12 lmp_machine -sf gpu -pk gpu 2 -in in.script           # 12 MPI tasks share 2 GPUs on a single 16-core (or whatever) node
-mpirun -np 48 -ppn 12 lmp_machine -sf gpu -pk gpu 2 -in in.script   # ditto on 4 16-core nodes
-</pre></div>
-</div>
-<p>Note that if the &#8220;-sf gpu&#8221; switch is used, it also issues a default
-<a class="reference internal" href="package.html"><em>package gpu 1</em></a> command, which sets the number of
-GPUs/node to 1.</p>
-<p>Using the &#8220;-pk&#8221; switch explicitly allows for setting of the number of
+mpirun -np 48 -ppn 12 lmp_machine -sf gpu -pk gpu 2 -in in.script   # ditto on 4 16-core nodes 
+</PRE>
+<P>Note that if the "-sf gpu" switch is used, it also issues a default
+<A HREF = "package.html">package gpu 1</A> command, which sets the number of
+GPUs/node to 1.
+</P>
+<P>Using the "-pk" switch explicitly allows for setting of the number of
 GPUs/node to use and additional options.  Its syntax is the same as
-same as the &#8220;package gpu&#8221; command.  See the <a class="reference internal" href="package.html"><em>package</em></a>
+same as the "package gpu" command.  See the <A HREF = "package.html">package</A>
 command doc page for details, including the default values used for
-all its options if it is not specified.</p>
-<p>Note that the default for the <a class="reference internal" href="package.html"><em>package gpu</em></a> command is to
-set the Newton flag to &#8220;off&#8221; pairwise interactions.  It does not
-affect the setting for bonded interactions (LAMMPS default is &#8220;on&#8221;).
-The &#8220;off&#8221; setting for pairwise interaction is currently required for
-GPU package pair styles.</p>
-<p><strong>Or run with the GPU package by editing an input script:</strong></p>
-<p>The discussion above for the mpirun/mpiexec command, MPI tasks/node,
-and use of multiple MPI tasks/GPU is the same.</p>
-<p>Use the <a class="reference internal" href="suffix.html"><em>suffix gpu</em></a> command, or you can explicitly add an
-&#8220;gpu&#8221; suffix to individual styles in your input script, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/gpu 2.5
-</pre></div>
-</div>
-<p>You must also use the <a class="reference internal" href="package.html"><em>package gpu</em></a> command to enable the
-GPU package, unless the &#8220;-sf gpu&#8221; or &#8220;-pk gpu&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switches</span></a> were used.  It specifies the
-number of GPUs/node to use, as well as other options.</p>
-<p><strong>Speed-ups to expect:</strong></p>
-<p>The performance of a GPU versus a multi-core CPU is a function of your
+all its options if it is not specified.
+</P>
+<P>Note that the default for the <A HREF = "package.html">package gpu</A> command is to
+set the Newton flag to "off" pairwise interactions.  It does not
+affect the setting for bonded interactions (LAMMPS default is "on").
+The "off" setting for pairwise interaction is currently required for
+GPU package pair styles.
+</P>
+<P><B>Or run with the GPU package by editing an input script:</B>
+</P>
+<P>The discussion above for the mpirun/mpiexec command, MPI tasks/node,
+and use of multiple MPI tasks/GPU is the same.
+</P>
+<P>Use the <A HREF = "suffix.html">suffix gpu</A> command, or you can explicitly add an
+"gpu" suffix to individual styles in your input script, e.g.
+</P>
+<PRE>pair_style lj/cut/gpu 2.5 
+</PRE>
+<P>You must also use the <A HREF = "package.html">package gpu</A> command to enable the
+GPU package, unless the "-sf gpu" or "-pk gpu" <A HREF = "Section_start.html#start_7">command-line
+switches</A> were used.  It specifies the
+number of GPUs/node to use, as well as other options.
+</P>
+<P><B>Speed-ups to expect:</B>
+</P>
+<P>The performance of a GPU versus a multi-core CPU is a function of your
 hardware, which pair style is used, the number of atoms/GPU, and the
-precision used on the GPU (double, single, mixed).</p>
-<p>See the <a class="reference external" href="http://lammps.sandia.gov/bench.html">Benchmark page</a> of the
+precision used on the GPU (double, single, mixed).
+</P>
+<P>See the <A HREF = "http://lammps.sandia.gov/bench.html">Benchmark page</A> of the
 LAMMPS web site for performance of the GPU package on various
-hardware, including the Titan HPC platform at ORNL.</p>
-<p>You should also experiment with how many MPI tasks per GPU to use to
+hardware, including the Titan HPC platform at ORNL.
+</P>
+<P>You should also experiment with how many MPI tasks per GPU to use to
 give the best performance for your problem and machine.  This is also
 a function of the problem size and the pair style being using.
 Likewise, you should experiment with the precision setting for the GPU
 library to see if single or mixed precision will give accurate
-results, since they will typically be faster.</p>
-<p><strong>Guidelines for best performance:</strong></p>
-<ul class="simple">
-<li>Using multiple MPI tasks per GPU will often give the best performance,
-as allowed my most multi-core CPU/GPU configurations.</li>
-<li>If the number of particles per MPI task is small (e.g. 100s of
+results, since they will typically be faster.
+</P>
+<P><B>Guidelines for best performance:</B>
+</P>
+<UL><LI>Using multiple MPI tasks per GPU will often give the best performance,
+as allowed my most multi-core CPU/GPU configurations. 
+
+<LI>If the number of particles per MPI task is small (e.g. 100s of
 particles), it can be more efficient to run with fewer MPI tasks per
-GPU, even if you do not use all the cores on the compute node.</li>
-<li>The <a class="reference internal" href="package.html"><em>package gpu</em></a> command has several options for tuning
+GPU, even if you do not use all the cores on the compute node. 
+
+<LI>The <A HREF = "package.html">package gpu</A> command has several options for tuning
 performance.  Neighbor lists can be built on the GPU or CPU.  Force
 calculations can be dynamically balanced across the CPU cores and
 GPUs.  GPU-specific settings can be made which can be optimized
-for different hardware.  See the <a class="reference internal" href="package.html"><em>packakge</em></a> command
-doc page for details.</li>
-<li>As described by the <a class="reference internal" href="package.html"><em>package gpu</em></a> command, GPU
+for different hardware.  See the <A HREF = "package.html">packakge</A> command
+doc page for details. 
+
+<LI>As described by the <A HREF = "package.html">package gpu</A> command, GPU
 accelerated pair styles can perform computations asynchronously with
-CPU computations. The &#8220;Pair&#8221; time reported by LAMMPS will be the
+CPU computations. The "Pair" time reported by LAMMPS will be the
 maximum of the time required to complete the CPU pair style
 computations and the time required to complete the GPU pair style
 computations. Any time spent for GPU-enabled pair styles for
-computations that run simultaneously with <a class="reference internal" href="bond_style.html"><em>bond</em></a>,
-<a class="reference internal" href="angle_style.html"><em>angle</em></a>, <a class="reference internal" href="dihedral_style.html"><em>dihedral</em></a>,
-<a class="reference internal" href="improper_style.html"><em>improper</em></a>, and <a class="reference internal" href="kspace_style.html"><em>long-range</em></a>
-calculations will not be included in the &#8220;Pair&#8221; time.</li>
-<li>When the <em>mode</em> setting for the package gpu command is force/neigh,
+computations that run simultaneously with <A HREF = "bond_style.html">bond</A>,
+<A HREF = "angle_style.html">angle</A>, <A HREF = "dihedral_style.html">dihedral</A>,
+<A HREF = "improper_style.html">improper</A>, and <A HREF = "kspace_style.html">long-range</A>
+calculations will not be included in the "Pair" time. 
+
+<LI>When the <I>mode</I> setting for the package gpu command is force/neigh,
 the time for neighbor list calculations on the GPU will be added into
-the &#8220;Pair&#8221; time, not the &#8220;Neigh&#8221; time.  An additional breakdown of the
+the "Pair" time, not the "Neigh" time.  An additional breakdown of the
 times required for various tasks on the GPU (data copy, neighbor
 calculations, force computations, etc) are output only with the LAMMPS
 screen output (not in the log file) at the end of each run.  These
 timings represent total time spent on the GPU for each routine,
-regardless of asynchronous CPU calculations.</li>
-<li>The output section &#8220;GPU Time Info (average)&#8221; reports &#8220;Max Mem / Proc&#8221;.
+regardless of asynchronous CPU calculations. 
+
+<LI>The output section "GPU Time Info (average)" reports "Max Mem / Proc".
 This is the maximum memory used at one time on the GPU for data
-storage by a single MPI process.</li>
-</ul>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>None.</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
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-        </div>
-      </div>
-
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-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
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\ No newline at end of file
+storage by a single MPI process. 
+</UL>
+<P><B>Restrictions:</B>
+</P>
+<P>None.
+</P>
+</HTML>
diff --git a/doc/accelerate_intel.html b/doc/accelerate_intel.html
index 984302118b..2972e989c3 100644
--- a/doc/accelerate_intel.html
+++ b/doc/accelerate_intel.html
@@ -1,133 +1,20 @@
+<HTML>
+<CENTER><A HREF = "Section_packages.html">Previous Section</A> - <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> -
+<A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
-<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
-<head>
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-<body class="wy-body-for-nav" role="document">
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-    <nav data-toggle="wy-nav-shift" class="wy-nav-side">
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-        
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-  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
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-              <ul>
-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-           <div itemprop="articleBody">
-            
-  <p><a class="reference internal" href="Section_accelerate.html"><em>Return to Section accelerate overview</em></a></p>
-<div class="section" id="user-intel-package">
-<h1>5.USER-INTEL package<a class="headerlink" href="#user-intel-package" title="Permalink to this headline">¶</a></h1>
-<p>The USER-INTEL package was developed by Mike Brown at Intel
+
+
+<HR>
+
+<P><A HREF = "Section_accelerate.html">Return to Section accelerate overview</A>
+</P>
+<H4>5.3.3 USER-INTEL package 
+</H4>
+<P>The USER-INTEL package was developed by Mike Brown at Intel
 Corporation.  It provides a capability to accelerate simulations by
 offloading neighbor list and non-bonded force calculations to Intel(R)
 Xeon Phi(TM) coprocessors (not native mode like the KOKKOS package).
@@ -135,225 +22,264 @@ Additionally, it supports running simulations in single, mixed, or
 double precision with vectorization, even if a coprocessor is not
 present, i.e. on an Intel(R) CPU.  The same C++ code is used for both
 cases.  When offloading to a coprocessor, the routine is run twice,
-once with an offload flag.</p>
-<p>The USER-INTEL package can be used in tandem with the USER-OMP
+once with an offload flag.
+</P>
+<P>The USER-INTEL package can be used in tandem with the USER-OMP
 package.  This is useful when offloading pair style computations to
 coprocessors, so that other styles not supported by the USER-INTEL
 package, e.g. bond, angle, dihedral, improper, and long-range
 electrostatics, can run simultaneously in threaded mode on the CPU
 cores.  Since less MPI tasks than CPU cores will typically be invoked
 when running with coprocessors, this enables the extra CPU cores to be
-used for useful computation.</p>
-<p>If LAMMPS is built with both the USER-INTEL and USER-OMP packages
+used for useful computation.
+</P>
+<P>If LAMMPS is built with both the USER-INTEL and USER-OMP packages
 intsalled, this mode of operation is made easier to use, because the
-&#8220;-suffix intel&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> or
-the <a class="reference internal" href="suffix.html"><em>suffix intel</em></a> command will both set a second-choice
-suffix to &#8220;omp&#8221; so that styles from the USER-OMP package will be used
+"-suffix intel" <A HREF = "Section_start.html#start_7">command-line switch</A> or
+the <A HREF = "suffix.html">suffix intel</A> command will both set a second-choice
+suffix to "omp" so that styles from the USER-OMP package will be used
 if available, after first testing if a style from the USER-INTEL
-package is available.</p>
-<p>When using the USER-INTEL package, you must choose at build time
+package is available.
+</P>
+<P>When using the USER-INTEL package, you must choose at build time
 whether you are building for CPU-only acceleration or for using the
-Xeon Phi in offload mode.</p>
-<p>Here is a quick overview of how to use the USER-INTEL package
-for CPU-only acceleration:</p>
-<ul class="simple">
-<li>specify these CCFLAGS in your src/MAKE/Makefile.machine: -openmp, -DLAMMPS_MEMALIGN=64, -restrict, -xHost</li>
-<li>specify -openmp with LINKFLAGS in your Makefile.machine</li>
-<li>include the USER-INTEL package and (optionally) USER-OMP package and build LAMMPS</li>
-<li>specify how many OpenMP threads per MPI task to use</li>
-<li>use USER-INTEL and (optionally) USER-OMP styles in your input script</li>
-</ul>
-<p>Note that many of these settings can only be used with the Intel
-compiler, as discussed below.</p>
-<p>Using the USER-INTEL package to offload work to the Intel(R)
+Xeon Phi in offload mode.
+</P>
+<P>Here is a quick overview of how to use the USER-INTEL package
+for CPU-only acceleration:
+</P>
+<UL><LI>specify these CCFLAGS in your src/MAKE/Makefile.machine: -openmp, -DLAMMPS_MEMALIGN=64, -restrict, -xHost
+<LI>specify -openmp with LINKFLAGS in your Makefile.machine
+<LI>include the USER-INTEL package and (optionally) USER-OMP package and build LAMMPS
+<LI>specify how many OpenMP threads per MPI task to use
+<LI>use USER-INTEL and (optionally) USER-OMP styles in your input script 
+</UL>
+<P>Note that many of these settings can only be used with the Intel
+compiler, as discussed below.
+</P>
+<P>Using the USER-INTEL package to offload work to the Intel(R)
 Xeon Phi(TM) coprocessor is the same except for these additional
-steps:</p>
-<ul class="simple">
-<li>add the flag -DLMP_INTEL_OFFLOAD to CCFLAGS in your Makefile.machine</li>
-<li>add the flag -offload to LINKFLAGS in your Makefile.machine</li>
-</ul>
-<p>The latter two steps in the first case and the last step in the
-coprocessor case can be done using the &#8220;-pk intel&#8221; and &#8220;-sf intel&#8221;
-<a class="reference internal" href="Section_start.html#start-7"><span>command-line switches</span></a> respectively.  Or
-the effect of the &#8220;-pk&#8221; or &#8220;-sf&#8221; switches can be duplicated by adding
-the <a class="reference internal" href="package.html"><em>package intel</em></a> or <a class="reference internal" href="suffix.html"><em>suffix intel</em></a>
-commands respectively to your input script.</p>
-<p><strong>Required hardware/software:</strong></p>
-<p>To use the offload option, you must have one or more Intel(R) Xeon
-Phi(TM) coprocessors and use an Intel(R) C++ compiler.</p>
-<p>Optimizations for vectorization have only been tested with the
+steps:
+</P>
+<UL><LI>add the flag -DLMP_INTEL_OFFLOAD to CCFLAGS in your Makefile.machine
+<LI>add the flag -offload to LINKFLAGS in your Makefile.machine 
+</UL>
+<P>The latter two steps in the first case and the last step in the
+coprocessor case can be done using the "-pk intel" and "-sf intel"
+<A HREF = "Section_start.html#start_7">command-line switches</A> respectively.  Or
+the effect of the "-pk" or "-sf" switches can be duplicated by adding
+the <A HREF = "package.html">package intel</A> or <A HREF = "suffix.html">suffix intel</A>
+commands respectively to your input script.
+</P>
+<P><B>Required hardware/software:</B>
+</P>
+<P>To use the offload option, you must have one or more Intel(R) Xeon
+Phi(TM) coprocessors and use an Intel(R) C++ compiler.
+</P>
+<P>Optimizations for vectorization have only been tested with the
 Intel(R) compiler.  Use of other compilers may not result in
-vectorization or give poor performance.</p>
-<p>Use of an Intel C++ compiler is recommended, but not required (though
+vectorization or give poor performance.
+</P>
+<P>Use of an Intel C++ compiler is recommended, but not required (though
 g++ will not recognize some of the settings, so they cannot be used).
-The compiler must support the OpenMP interface.</p>
-<p>The recommended version of the Intel(R) compiler is 14.0.1.106.
-Versions 15.0.1.133 and later are also supported. If using Intel(R)
-MPI, versions 15.0.2.044 and later are recommended.</p>
-<p><strong>Building LAMMPS with the USER-INTEL package:</strong></p>
-<p>You can choose to build with or without support for offload to a
+The compiler must support the OpenMP interface.
+</P>
+<P>The recommended version of the Intel(R) compiler is 14.0.1.106. 
+Versions 15.0.1.133 and later are also supported. If using Intel(R) 
+MPI, versions 15.0.2.044 and later are recommended.
+</P>
+<P><B>Building LAMMPS with the USER-INTEL package:</B>
+</P>
+<P>You can choose to build with or without support for offload to a
 Intel(R) Xeon Phi(TM) coprocessor. If you build with support for a
 coprocessor, the same binary can be used on nodes with and without
 coprocessors installed. However, if you do not have coprocessors
 on your system, building without offload support will produce a
-smaller binary.</p>
-<p>You can do either in one line, using the src/Make.py script, described
-in <a class="reference internal" href="Section_start.html#start-4"><span>Section 2.4</span></a> of the manual.  Type
-&#8220;Make.py -h&#8221; for help.  If run from the src directory, these commands
+smaller binary.
+</P>
+<P>You can do either in one line, using the src/Make.py script, described
+in <A HREF = "Section_start.html#start_4">Section 2.4</A> of the manual.  Type
+"Make.py -h" for help.  If run from the src directory, these commands
 will create src/lmp_intel_cpu and lmp_intel_phi using
-src/MAKE/Makefile.mpi as the starting Makefile.machine:</p>
-<div class="highlight-python"><div class="highlight"><pre>Make.py -p intel omp -intel cpu -o intel_cpu -cc icc file mpi
-Make.py -p intel omp -intel phi -o intel_phi -cc icc file mpi
-</pre></div>
-</div>
-<p>Note that this assumes that your MPI and its mpicxx wrapper
+src/MAKE/Makefile.mpi as the starting Makefile.machine:
+</P>
+<PRE>Make.py -p intel omp -intel cpu -o intel_cpu -cc icc file mpi 
+Make.py -p intel omp -intel phi -o intel_phi -cc icc file mpi 
+</PRE>
+<P>Note that this assumes that your MPI and its mpicxx wrapper
 is using the Intel compiler.  If it is not, you should
-leave off the &#8220;-cc icc&#8221; switch.</p>
-<p>Or you can follow these steps:</p>
-<div class="highlight-python"><div class="highlight"><pre>cd lammps/src
+leave off the "-cc icc" switch.
+</P>
+<P>Or you can follow these steps:
+</P>
+<PRE>cd lammps/src
 make yes-user-intel
 make yes-user-omp (if desired)
-make machine
-</pre></div>
-</div>
-<p>Note that if the USER-OMP package is also installed, you can use
-styles from both packages, as described below.</p>
-<p>The Makefile.machine needs a &#8220;-fopenmp&#8221; flag for OpenMP support in
+make machine 
+</PRE>
+<P>Note that if the USER-OMP package is also installed, you can use
+styles from both packages, as described below.
+</P>
+<P>The Makefile.machine needs a "-fopenmp" flag for OpenMP support in
 both the CCFLAGS and LINKFLAGS variables.  You also need to add
--DLAMMPS_MEMALIGN=64 and -restrict to CCFLAGS.</p>
-<p>If you are compiling on the same architecture that will be used for
-the runs, adding the flag <em>-xHost</em> to CCFLAGS will enable
+-DLAMMPS_MEMALIGN=64 and -restrict to CCFLAGS.
+</P>
+<P>If you are compiling on the same architecture that will be used for
+the runs, adding the flag <I>-xHost</I> to CCFLAGS will enable
 vectorization with the Intel(R) compiler. Otherwise, you must
 provide the correct compute node architecture to the -x option
-(e.g. -xAVX).</p>
-<p>In order to build with support for an Intel(R) Xeon Phi(TM)
-coprocessor, the flag <em>-offload</em> should be added to the LINKFLAGS line
-and the flag -DLMP_INTEL_OFFLOAD should be added to the CCFLAGS line.</p>
-<p>Example makefiles Makefile.intel_cpu and Makefile.intel_phi are
+(e.g. -xAVX).
+</P>
+<P>In order to build with support for an Intel(R) Xeon Phi(TM)
+coprocessor, the flag <I>-offload</I> should be added to the LINKFLAGS line
+and the flag -DLMP_INTEL_OFFLOAD should be added to the CCFLAGS line.
+</P>
+<P>Example makefiles Makefile.intel_cpu and Makefile.intel_phi are
 included in the src/MAKE/OPTIONS directory with settings that perform
 well with the Intel(R) compiler. The latter file has support for
-offload to coprocessors; the former does not.</p>
-<p><strong>Notes on CPU and core affinity:</strong></p>
-<p>Setting core affinity is often used to pin MPI tasks and OpenMP
+offload to coprocessors; the former does not.
+</P>
+<P><B>Notes on CPU and core affinity:</B>
+</P>
+<P>Setting core affinity is often used to pin MPI tasks and OpenMP
 threads to a core or group of cores so that memory access can be
-uniform. Unless disabled at build time, affinity for MPI tasks and
-OpenMP threads on the host will be set by default on the host
-when using offload to a coprocessor. In this case, it is unnecessary
+uniform. Unless disabled at build time, affinity for MPI tasks and 
+OpenMP threads on the host will be set by default on the host 
+when using offload to a coprocessor. In this case, it is unnecessary 
 to use other methods to control affinity (e.g. taskset, numactl,
 I_MPI_PIN_DOMAIN, etc.). This can be disabled in an input script
-with the <em>no_affinity</em> option to the <a class="reference internal" href="package.html"><em>package intel</em></a>
+with the <I>no_affinity</I> option to the <A HREF = "package.html">package intel</A> 
 command or by disabling the option at build time (by adding
 -DINTEL_OFFLOAD_NOAFFINITY to the CCFLAGS line of your Makefile).
 Disabling this option is not recommended, especially when running
-on a machine with hyperthreading disabled.</p>
-<p><strong>Running with the USER-INTEL package from the command line:</strong></p>
-<p>The mpirun or mpiexec command sets the total number of MPI tasks used
+on a machine with hyperthreading disabled.
+</P>
+<P><B>Running with the USER-INTEL package from the command line:</B>
+</P>
+<P>The mpirun or mpiexec command sets the total number of MPI tasks used
 by LAMMPS (one or multiple per compute node) and the number of MPI
 tasks used per node.  E.g. the mpirun command in MPICH does this via
-its -np and -ppn switches.  Ditto for OpenMPI via -np and -npernode.</p>
-<p>If you plan to compute (any portion of) pairwise interactions using
+its -np and -ppn switches.  Ditto for OpenMPI via -np and -npernode.
+</P>
+<P>If you plan to compute (any portion of) pairwise interactions using
 USER-INTEL pair styles on the CPU, or use USER-OMP styles on the CPU,
 you need to choose how many OpenMP threads per MPI task to use.  Note
 that the product of MPI tasks * OpenMP threads/task should not exceed
 the physical number of cores (on a node), otherwise performance will
-suffer.</p>
-<p>If LAMMPS was built with coprocessor support for the USER-INTEL
+suffer.
+</P>
+<P>If LAMMPS was built with coprocessor support for the USER-INTEL
 package, you also need to specify the number of coprocessor/node and
 the number of coprocessor threads per MPI task to use.  Note that
 coprocessor threads (which run on the coprocessor) are totally
 independent from OpenMP threads (which run on the CPU).  The default
 values for the settings that affect coprocessor threads are typically
-fine, as discussed below.</p>
-<p>Use the &#8220;-sf intel&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>,
-which will automatically append &#8220;intel&#8221; to styles that support it.  If
-a style does not support it, an &#8220;omp&#8221; suffix is tried next.  OpenMP
-threads per MPI task can be set via the &#8220;-pk intel Nphi omp Nt&#8221; or
-&#8220;-pk omp Nt&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switches</span></a>, which
-set Nt = # of OpenMP threads per MPI task to use.  The &#8220;-pk omp&#8221; form
-is only allowed if LAMMPS was also built with the USER-OMP package.</p>
-<p>Use the &#8220;-pk intel Nphi&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> to set Nphi = # of Xeon Phi(TM)
+fine, as discussed below.
+</P>
+<P>Use the "-sf intel" <A HREF = "Section_start.html#start_7">command-line switch</A>,
+which will automatically append "intel" to styles that support it.  If
+a style does not support it, an "omp" suffix is tried next.  OpenMP
+threads per MPI task can be set via the "-pk intel Nphi omp Nt" or
+"-pk omp Nt" <A HREF = "Section_start.html#start_7">command-line switches</A>, which
+set Nt = # of OpenMP threads per MPI task to use.  The "-pk omp" form
+is only allowed if LAMMPS was also built with the USER-OMP package.
+</P>
+<P>Use the "-pk intel Nphi" <A HREF = "Section_start.html#start_7">command-line
+switch</A> to set Nphi = # of Xeon Phi(TM)
 coprocessors/node, if LAMMPS was built with coprocessor support.  All
 the available coprocessor threads on each Phi will be divided among
-MPI tasks, unless the <em>tptask</em> option of the &#8220;-pk intel&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> is used to limit the coprocessor
-threads per MPI task.  See the <a class="reference internal" href="package.html"><em>package intel</em></a> command
-for details.</p>
-<div class="highlight-python"><div class="highlight"><pre>CPU-only without USER-OMP (but using Intel vectorization on CPU):
+MPI tasks, unless the <I>tptask</I> option of the "-pk intel" <A HREF = "Section_start.html#start_7">command-line
+switch</A> is used to limit the coprocessor
+threads per MPI task.  See the <A HREF = "package.html">package intel</A> command
+for details.
+</P>
+<PRE>CPU-only without USER-OMP (but using Intel vectorization on CPU):
 lmp_machine -sf intel -in in.script                 # 1 MPI task
-mpirun -np 32 lmp_machine -sf intel -in in.script   # 32 MPI tasks on as many nodes as needed (e.g. 2 16-core nodes)
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>CPU-only with USER-OMP (and Intel vectorization on CPU):
+mpirun -np 32 lmp_machine -sf intel -in in.script   # 32 MPI tasks on as many nodes as needed (e.g. 2 16-core nodes) 
+</PRE>
+<PRE>CPU-only with USER-OMP (and Intel vectorization on CPU):
 lmp_machine -sf intel -pk intel 16 0 -in in.script             # 1 MPI task on a 16-core node
 mpirun -np 4 lmp_machine -sf intel -pk omp 4 -in in.script     # 4 MPI tasks each with 4 threads on a single 16-core node
-mpirun -np 32 lmp_machine -sf intel -pk omp 4 -in in.script    # ditto on 8 16-core nodes
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>CPUs + Xeon Phi(TM) coprocessors with or without USER-OMP:
+mpirun -np 32 lmp_machine -sf intel -pk omp 4 -in in.script    # ditto on 8 16-core nodes 
+</PRE>
+<PRE>CPUs + Xeon Phi(TM) coprocessors with or without USER-OMP:
 lmp_machine -sf intel -pk intel 1 omp 16 -in in.script                       # 1 MPI task, 16 OpenMP threads on CPU, 1 coprocessor, all 240 coprocessor threads
 lmp_machine -sf intel -pk intel 1 omp 16 tptask 32 -in in.script             # 1 MPI task, 16 OpenMP threads on CPU, 1 coprocessor, only 32 coprocessor threads
 mpirun -np 4 lmp_machine -sf intel -pk intel 1 omp 4 -in in.script           # 4 MPI tasks, 4 OpenMP threads/task, 1 coprocessor, 60 coprocessor threads/task
 mpirun -np 32 -ppn 4 lmp_machine -sf intel -pk intel 1 omp 4 -in in.script   # ditto on 8 16-core nodes
-mpirun -np 8 lmp_machine -sf intel -pk intel 4 omp 2 -in in.script           # 8 MPI tasks, 2 OpenMP threads/task, 4 coprocessors, 120 coprocessor threads/task
-</pre></div>
-</div>
-<p>Note that if the &#8220;-sf intel&#8221; switch is used, it also invokes two
-default commands: <a class="reference internal" href="package.html"><em>package intel 1</em></a>, followed by <a class="reference internal" href="package.html"><em>package omp 0</em></a>.  These both set the number of OpenMP threads per
+mpirun -np 8 lmp_machine -sf intel -pk intel 4 omp 2 -in in.script           # 8 MPI tasks, 2 OpenMP threads/task, 4 coprocessors, 120 coprocessor threads/task 
+</PRE>
+<P>Note that if the "-sf intel" switch is used, it also invokes two
+default commands: <A HREF = "package.html">package intel 1</A>, followed by <A HREF = "package.html">package
+omp 0</A>.  These both set the number of OpenMP threads per
 MPI task via the OMP_NUM_THREADS environment variable.  The first
 command sets the number of Xeon Phi(TM) coprocessors/node to 1 (and
-the precision mode to &#8220;mixed&#8221;, as one of its option defaults).  The
+the precision mode to "mixed", as one of its option defaults).  The
 latter command is not invoked if LAMMPS was not built with the
 USER-OMP package.  The Nphi = 1 value for the first command is ignored
-if LAMMPS was not built with coprocessor support.</p>
-<p>Using the &#8220;-pk intel&#8221; or &#8220;-pk omp&#8221; switches explicitly allows for
+if LAMMPS was not built with coprocessor support.
+</P>
+<P>Using the "-pk intel" or "-pk omp" switches explicitly allows for
 direct setting of the number of OpenMP threads per MPI task, and
 additional options for either of the USER-INTEL or USER-OMP packages.
-In particular, the &#8220;-pk intel&#8221; switch sets the number of
+In particular, the "-pk intel" switch sets the number of
 coprocessors/node and can limit the number of coprocessor threads per
 MPI task.  The syntax for these two switches is the same as the
-<a class="reference internal" href="package.html"><em>package omp</em></a> and <a class="reference internal" href="package.html"><em>package intel</em></a> commands.
-See the <a class="reference internal" href="package.html"><em>package</em></a> command doc page for details, including
+<A HREF = "package.html">package omp</A> and <A HREF = "package.html">package intel</A> commands.
+See the <A HREF = "package.html">package</A> command doc page for details, including
 the default values used for all its options if these switches are not
 specified, and how to set the number of OpenMP threads via the
-OMP_NUM_THREADS environment variable if desired.</p>
-<p><strong>Or run with the USER-INTEL package by editing an input script:</strong></p>
-<p>The discussion above for the mpirun/mpiexec command, MPI tasks/node,
+OMP_NUM_THREADS environment variable if desired.
+</P>
+<P><B>Or run with the USER-INTEL package by editing an input script:</B>
+</P>
+<P>The discussion above for the mpirun/mpiexec command, MPI tasks/node,
 OpenMP threads per MPI task, and coprocessor threads per MPI task is
-the same.</p>
-<p>Use the <a class="reference internal" href="suffix.html"><em>suffix intel</em></a> command, or you can explicitly add an
-&#8220;intel&#8221; suffix to individual styles in your input script, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/intel 2.5
-</pre></div>
-</div>
-<p>You must also use the <a class="reference internal" href="package.html"><em>package intel</em></a> command, unless the
-&#8220;-sf intel&#8221; or &#8220;-pk intel&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switches</span></a> were used.  It specifies how many
+the same.
+</P>
+<P>Use the <A HREF = "suffix.html">suffix intel</A> command, or you can explicitly add an
+"intel" suffix to individual styles in your input script, e.g.
+</P>
+<PRE>pair_style lj/cut/intel 2.5 
+</PRE>
+<P>You must also use the <A HREF = "package.html">package intel</A> command, unless the
+"-sf intel" or "-pk intel" <A HREF = "Section_start.html#start_7">command-line
+switches</A> were used.  It specifies how many
 coprocessors/node to use, as well as other OpenMP threading and
 coprocessor options.  Its doc page explains how to set the number of
-OpenMP threads via an environment variable if desired.</p>
-<p>If LAMMPS was also built with the USER-OMP package, you must also use
-the <a class="reference internal" href="package.html"><em>package omp</em></a> command to enable that package, unless
-the &#8220;-sf intel&#8221; or &#8220;-pk omp&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switches</span></a> were used.  It specifies how many
+OpenMP threads via an environment variable if desired.
+</P>
+<P>If LAMMPS was also built with the USER-OMP package, you must also use
+the <A HREF = "package.html">package omp</A> command to enable that package, unless
+the "-sf intel" or "-pk omp" <A HREF = "Section_start.html#start_7">command-line
+switches</A> were used.  It specifies how many
 OpenMP threads per MPI task to use, as well as other options.  Its doc
 page explains how to set the number of OpenMP threads via an
-environment variable if desired.</p>
-<p><strong>Speed-ups to expect:</strong></p>
-<p>If LAMMPS was not built with coprocessor support when including the
+environment variable if desired.
+</P>
+<P><B>Speed-ups to expect:</B>
+</P>
+<P>If LAMMPS was not built with coprocessor support when including the
 USER-INTEL package, then acclerated styles will run on the CPU using
 vectorization optimizations and the specified precision.  This may
 give a substantial speed-up for a pair style, particularly if mixed or
-single precision is used.</p>
-<p>If LAMMPS was built with coproccesor support, the pair styles will run
+single precision is used.
+</P>
+<P>If LAMMPS was built with coproccesor support, the pair styles will run
 on one or more Intel(R) Xeon Phi(TM) coprocessors (per node).  The
 performance of a Xeon Phi versus a multi-core CPU is a function of
 your hardware, which pair style is used, the number of
 atoms/coprocessor, and the precision used on the coprocessor (double,
-single, mixed).</p>
-<p>See the <a class="reference external" href="http://lammps.sandia.gov/bench.html">Benchmark page</a> of the
+single, mixed).
+</P>
+<P>See the <A HREF = "http://lammps.sandia.gov/bench.html">Benchmark page</A> of the
 LAMMPS web site for performance of the USER-INTEL package on different
-hardware.</p>
-<p><strong>Guidelines for best performance on an Intel(R) Xeon Phi(TM)
-coprocessor:</strong></p>
-<ul class="simple">
-<li>The default for the <a class="reference internal" href="package.html"><em>package intel</em></a> command is to have
+hardware.
+</P>
+<P><B>Guidelines for best performance on an Intel(R) Xeon Phi(TM)
+coprocessor:</B>
+</P>
+<UL><LI>The default for the <A HREF = "package.html">package intel</A> command is to have
 all the MPI tasks on a given compute node use a single Xeon Phi(TM)
 coprocessor.  In general, running with a large number of MPI tasks on
 each node will perform best with offload.  Each MPI task will
@@ -364,121 +290,63 @@ with 60 cores available for offload and 4 hardware threads per core
 each MPI task to use a subset of 10 threads on the coprocessor.  Fine
 tuning of the number of threads to use per MPI task or the number of
 threads to use per core can be accomplished with keyword settings of
-the <a class="reference internal" href="package.html"><em>package intel</em></a> command.</li>
-<li>If desired, only a fraction of the pair style computation can be
+the <A HREF = "package.html">package intel</A> command. 
+
+<LI>If desired, only a fraction of the pair style computation can be
 offloaded to the coprocessors.  This is accomplished by using the
-<em>balance</em> keyword in the <a class="reference internal" href="package.html"><em>package intel</em></a> command.  A
+<I>balance</I> keyword in the <A HREF = "package.html">package intel</A> command.  A
 balance of 0 runs all calculations on the CPU.  A balance of 1 runs
 all calculations on the coprocessor.  A balance of 0.5 runs half of
 the calculations on the coprocessor.  Setting the balance to -1 (the
 default) will enable dynamic load balancing that continously adjusts
 the fraction of offloaded work throughout the simulation.  This option
 typically produces results within 5 to 10 percent of the optimal fixed
-balance.</li>
-<li>When using offload with CPU hyperthreading disabled, it may help
+balance. 
+
+<LI>When using offload with CPU hyperthreading disabled, it may help
 performance to use fewer MPI tasks and OpenMP threads than available
 cores.  This is due to the fact that additional threads are generated
-internally to handle the asynchronous offload tasks.</li>
-<li>If running short benchmark runs with dynamic load balancing, adding a
+internally to handle the asynchronous offload tasks. 
+
+<LI>If running short benchmark runs with dynamic load balancing, adding a
 short warm-up run (10-20 steps) will allow the load-balancer to find a
-near-optimal setting that will carry over to additional runs.</li>
-<li>If pair computations are being offloaded to an Intel(R) Xeon Phi(TM)
+near-optimal setting that will carry over to additional runs. 
+
+<LI>If pair computations are being offloaded to an Intel(R) Xeon Phi(TM)
 coprocessor, a diagnostic line is printed to the screen (not to the
 log file), during the setup phase of a run, indicating that offload
 mode is being used and indicating the number of coprocessor threads
 per MPI task.  Additionally, an offload timing summary is printed at
-the end of each run.  When offloading, the frequency for <a class="reference internal" href="atom_modify.html"><em>atom sorting</em></a> is changed to 1 so that the per-atom data is
-effectively sorted at every rebuild of the neighbor lists.</li>
-<li>For simulations with long-range electrostatics or bond, angle,
+the end of each run.  When offloading, the frequency for <A HREF = "atom_modify.html">atom
+sorting</A> is changed to 1 so that the per-atom data is
+effectively sorted at every rebuild of the neighbor lists. 
+
+<LI>For simulations with long-range electrostatics or bond, angle,
 dihedral, improper calculations, computation and data transfer to the
 coprocessor will run concurrently with computations and MPI
 communications for these calculations on the host CPU.  The USER-INTEL
 package has two modes for deciding which atoms will be handled by the
-coprocessor.  This choice is controlled with the <em>ghost</em> keyword of
-the <a class="reference internal" href="package.html"><em>package intel</em></a> command.  When set to 0, ghost atoms
+coprocessor.  This choice is controlled with the <I>ghost</I> keyword of
+the <A HREF = "package.html">package intel</A> command.  When set to 0, ghost atoms
 (atoms at the borders between MPI tasks) are not offloaded to the
 card.  This allows for overlap of MPI communication of forces with
-computation on the coprocessor when the <a class="reference internal" href="newton.html"><em>newton</em></a> setting
-is &#8220;on&#8221;.  The default is dependent on the style being used, however,
+computation on the coprocessor when the <A HREF = "newton.html">newton</A> setting
+is "on".  The default is dependent on the style being used, however,
 better performance may be achieved by setting this option
-explictly.</li>
-</ul>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>When offloading to a coprocessor, <a class="reference internal" href="pair_hybrid.html"><em>hybrid</em></a> styles
+explictly. 
+</UL>
+<P><B>Restrictions:</B>
+</P>
+<P>When offloading to a coprocessor, <A HREF = "pair_hybrid.html">hybrid</A> styles
 that require skip lists for neighbor builds cannot be offloaded.
-Using <a class="reference internal" href="pair_hybrid.html"><em>hybrid/overlay</em></a> is allowed.  Only one intel
+Using <A HREF = "pair_hybrid.html">hybrid/overlay</A> is allowed.  Only one intel
 accelerated style may be used with hybrid styles.
-<a class="reference internal" href="special_bonds.html"><em>Special_bonds</em></a> exclusion lists are not currently
+<A HREF = "special_bonds.html">Special_bonds</A> exclusion lists are not currently
 supported with offload, however, the same effect can often be
 accomplished by setting cutoffs for excluded atom types to 0.  None of
 the pair styles in the USER-INTEL package currently support the
-&#8220;inner&#8221;, &#8220;middle&#8221;, &#8220;outer&#8221; options for rRESPA integration via the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command; only the &#8220;pair&#8221; option is
-supported.</p>
-</div>
-</div>
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+</HTML>
diff --git a/doc/accelerate_kokkos.html b/doc/accelerate_kokkos.html
index 274fa79d74..885a84b27b 100644
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+</CENTER>
 
 
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-  <p><a class="reference internal" href="Section_accelerate.html"><em>Return to Section accelerate overview</em></a></p>
-<div class="section" id="kokkos-package">
-<h1>5.KOKKOS package<a class="headerlink" href="#kokkos-package" title="Permalink to this headline">¶</a></h1>
-<p>The KOKKOS package was developed primaritly by Christian Trott
+
+
+<HR>
+
+<P><A HREF = "Section_accelerate.html">Return to Section accelerate overview</A>
+</P>
+<H4>5.3.4 KOKKOS package 
+</H4>
+<P>The KOKKOS package was developed primaritly by Christian Trott
 (Sandia) with contributions of various styles by others, including
 Sikandar Mashayak (UIUC), Stan Moore (Sandia), and Ray Shan (Sandia).
 The underlying Kokkos library was written
 primarily by Carter Edwards, Christian Trott, and Dan Sunderland (all
-Sandia).</p>
-<p>The KOKKOS package contains versions of pair, fix, and atom styles
+Sandia).
+</P>
+<P>The KOKKOS package contains versions of pair, fix, and atom styles
 that use data structures and macros provided by the Kokkos library,
-which is included with LAMMPS in lib/kokkos.</p>
-<p>The Kokkos library is part of
-<a class="reference external" href="http://trilinos.sandia.gov/packages/kokkos">Trilinos</a> and can also
-be downloaded from <a class="reference external" href="https://github.com/kokkos/kokkos">Github</a>. Kokkos is a
+which is included with LAMMPS in lib/kokkos.
+</P>
+<P>The Kokkos library is part of
+<A HREF = "http://trilinos.sandia.gov/packages/kokkos">Trilinos</A> and can also
+be downloaded from <A HREF = "https://github.com/kokkos/kokkos">Github</A>. Kokkos is a
 templated C++ library that provides two key abstractions for an
 application like LAMMPS.  First, it allows a single implementation of
 an application kernel (e.g. a pair style) to run efficiently on
 different kinds of hardware, such as a GPU, Intel Phi, or many-core
-chip.</p>
-<p>The Kokkos library also provides data abstractions to adjust (at
+chip.
+</P>
+<P>The Kokkos library also provides data abstractions to adjust (at
 compile time) the memory layout of basic data structures like 2d and
 3d arrays and allow the transparent utilization of special hardware
 load and store operations.  Such data structures are used in LAMMPS to
 store atom coordinates or forces or neighbor lists.  The layout is
 chosen to optimize performance on different platforms.  Again this
 functionality is hidden from the developer, and does not affect how
-the kernel is coded.</p>
-<p>These abstractions are set at build time, when LAMMPS is compiled with
-the KOKKOS package installed.  This is done by selecting a &#8220;host&#8221; and
-&#8220;device&#8221; to build for, compatible with the compute nodes in your
-machine (one on a desktop machine or 1000s on a supercomputer).</p>
-<p>All Kokkos operations occur within the context of an individual MPI
+the kernel is coded.
+</P>
+<P>These abstractions are set at build time, when LAMMPS is compiled with
+the KOKKOS package installed.  This is done by selecting a "host" and
+"device" to build for, compatible with the compute nodes in your
+machine (one on a desktop machine or 1000s on a supercomputer).
+</P>
+<P>All Kokkos operations occur within the context of an individual MPI
 task running on a single node of the machine.  The total number of MPI
 tasks used by LAMMPS (one or multiple per compute node) is set in the
 usual manner via the mpirun or mpiexec commands, and is independent of
-Kokkos.</p>
-<p>Kokkos provides support for two different modes of execution per MPI
+Kokkos.
+</P>
+<P>Kokkos provides support for two different modes of execution per MPI
 task.  This means that computational tasks (pairwise interactions,
 neighbor list builds, time integration, etc) can be parallelized for
 one or the other of the two modes.  The first mode is called the
-&#8220;host&#8221; and is one or more threads running on one or more physical CPUs
+"host" and is one or more threads running on one or more physical CPUs
 (within the node).  Currently, both multi-core CPUs and an Intel Phi
 processor (running in native mode, not offload mode like the
 USER-INTEL package) are supported.  The second mode is called the
-&#8220;device&#8221; and is an accelerator chip of some kind.  Currently only an
+"device" and is an accelerator chip of some kind.  Currently only an
 NVIDIA GPU is supported via Cuda.  If your compute node does not have
 a GPU, then there is only one mode of execution, i.e. the host and
-device are the same.</p>
-<p>When using the KOKKOS package, you must choose at build time whether
+device are the same.
+</P>
+<P>When using the KOKKOS package, you must choose at build time whether
 you are building for OpenMP, GPU, or for using the Xeon Phi in native
-mode.</p>
-<p>Here is a quick overview of how to use the KOKKOS package:</p>
-<ul class="simple">
-<li>specify variables and settings in your Makefile.machine that enable OpenMP, GPU, or Phi support</li>
-<li>include the KOKKOS package and build LAMMPS</li>
-<li>enable the KOKKOS package and its hardware options via the &#8220;-k on&#8221; command-line switch use KOKKOS styles in your input script</li>
-</ul>
-<p>The latter two steps can be done using the &#8220;-k on&#8221;, &#8220;-pk kokkos&#8221; and
-&#8220;-sf kk&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switches</span></a>
-respectively.  Or the effect of the &#8220;-pk&#8221; or &#8220;-sf&#8221; switches can be
-duplicated by adding the <a class="reference internal" href="package.html"><em>package kokkos</em></a> or <a class="reference internal" href="suffix.html"><em>suffix kk</em></a> commands respectively to your input script.</p>
-<p><strong>Required hardware/software:</strong></p>
-<p>The KOKKOS package can be used to build and run LAMMPS on the
-following kinds of hardware:</p>
-<ul class="simple">
-<li>CPU-only: one MPI task per CPU core (MPI-only, but using KOKKOS styles)</li>
-<li>CPU-only: one or a few MPI tasks per node with additional threading via OpenMP</li>
-<li>Phi: on one or more Intel Phi coprocessors (per node)</li>
-<li>GPU: on the GPUs of a node with additional OpenMP threading on the CPUs</li>
-</ul>
-<p>Kokkos support within LAMMPS must be built with a C++11 compatible
-compiler.  For example, gcc 4.7.2 or later.</p>
-<p>Note that Intel Xeon Phi coprocessors are supported in &#8220;native&#8221; mode,
-not &#8220;offload&#8221; mode like the USER-INTEL package supports.</p>
-<p>Only NVIDIA GPUs are currently supported.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">For good performance of the KOKKOS package on GPUs,
+mode.
+</P>
+<P>Here is a quick overview of how to use the KOKKOS package:
+</P>
+<UL><LI>specify variables and settings in your Makefile.machine that enable OpenMP, GPU, or Phi support
+<LI>include the KOKKOS package and build LAMMPS
+<LI>enable the KOKKOS package and its hardware options via the "-k on" command-line switch use KOKKOS styles in your input script 
+</UL>
+<P>The latter two steps can be done using the "-k on", "-pk kokkos" and
+"-sf kk" <A HREF = "Section_start.html#start_7">command-line switches</A>
+respectively.  Or the effect of the "-pk" or "-sf" switches can be
+duplicated by adding the <A HREF = "package.html">package kokkos</A> or <A HREF = "suffix.html">suffix
+kk</A> commands respectively to your input script.
+</P>
+<P><B>Required hardware/software:</B>
+</P>
+<P>The KOKKOS package can be used to build and run LAMMPS on the
+following kinds of hardware:
+</P>
+<UL><LI>CPU-only: one MPI task per CPU core (MPI-only, but using KOKKOS styles) 
+<LI>CPU-only: one or a few MPI tasks per node with additional threading via OpenMP
+<LI>Phi: on one or more Intel Phi coprocessors (per node)
+<LI>GPU: on the GPUs of a node with additional OpenMP threading on the CPUs 
+</UL>
+<P>Kokkos support within LAMMPS must be built with a C++11 compatible
+compiler.  For example, gcc 4.7.2 or later.
+</P>
+<P>Note that Intel Xeon Phi coprocessors are supported in "native" mode,
+not "offload" mode like the USER-INTEL package supports.
+</P>
+<P>Only NVIDIA GPUs are currently supported.
+</P>
+<P>IMPORTANT NOTE: For good performance of the KOKKOS package on GPUs,
 you must have Kepler generation GPUs (or later).  The Kokkos library
 exploits texture cache options not supported by Telsa generation GPUs
-(or older).</p>
-</div>
-<p>To build the KOKKOS package for GPUs, NVIDIA Cuda software must be
+(or older).
+</P>
+<P>To build the KOKKOS package for GPUs, NVIDIA Cuda software must be
 installed on your system.  See the discussion above for the USER-CUDA
-and GPU packages for details of how to check and do this.</p>
-<p><strong>Building LAMMPS with the KOKKOS package:</strong></p>
-<p>You must choose at build time whether to build for OpenMP, Cuda, or
-Phi.</p>
-<p>You can do any of these in one line, using the src/Make.py script,
-described in <a class="reference internal" href="Section_start.html#start-4"><span>Section 2.4</span></a> of the manual.
-Type &#8220;Make.py -h&#8221; for help.  If run from the src directory, these
+and GPU packages for details of how to check and do this.
+</P>
+<P><B>Building LAMMPS with the KOKKOS package:</B>
+</P>
+<P>You must choose at build time whether to build for OpenMP, Cuda, or
+Phi.
+</P>
+<P>You can do any of these in one line, using the src/Make.py script,
+described in <A HREF = "Section_start.html#start_4">Section 2.4</A> of the manual.
+Type "Make.py -h" for help.  If run from the src directory, these
 commands will create src/lmp_kokkos_omp, lmp_kokkos_cuda, and
 lmp_kokkos_phi.  Note that the OMP and PHI options use
 src/MAKE/Makefile.mpi as the starting Makefile.machine.  The CUDA
-option uses src/MAKE/OPTIONS/Makefile.kokkos_cuda.</p>
-<div class="highlight-python"><div class="highlight"><pre>Make.py -p kokkos -kokkos omp -o kokkos_omp -a file mpi
+option uses src/MAKE/OPTIONS/Makefile.kokkos_cuda.
+</P>
+<PRE>Make.py -p kokkos -kokkos omp -o kokkos_omp -a file mpi 
 Make.py -p kokkos -kokkos cuda arch=31 -o kokkos_cuda -a file kokkos_cuda
-Make.py -p kokkos -kokkos phi -o kokkos_phi -a file mpi
-</pre></div>
-</div>
-<p>Or you can follow these steps:</p>
-<p>CPU-only (run all-MPI or with OpenMP threading):</p>
-<div class="highlight-python"><div class="highlight"><pre>cd lammps/src
+Make.py -p kokkos -kokkos phi -o kokkos_phi -a file mpi 
+</PRE>
+<P>Or you can follow these steps:
+</P>
+<P>CPU-only (run all-MPI or with OpenMP threading):
+</P>
+<PRE>cd lammps/src
 make yes-kokkos
-make g++ KOKKOS_DEVICES=OpenMP
-</pre></div>
-</div>
-<p>Intel Xeon Phi:</p>
-<div class="highlight-python"><div class="highlight"><pre>cd lammps/src
+make g++ KOKKOS_DEVICES=OpenMP 
+</PRE>
+<P>Intel Xeon Phi:
+</P>
+<PRE>cd lammps/src
 make yes-kokkos
-make g++ KOKKOS_DEVICES=OpenMP KOKKOS_ARCH=KNC
-</pre></div>
-</div>
-<p>CPUs and GPUs:</p>
-<div class="highlight-python"><div class="highlight"><pre>cd lammps/src
+make g++ KOKKOS_DEVICES=OpenMP KOKKOS_ARCH=KNC 
+</PRE>
+<P>CPUs and GPUs:
+</P>
+<PRE>cd lammps/src
 make yes-kokkos
-make cuda KOKKOS_DEVICES=Cuda
-</pre></div>
-</div>
-<p>These examples set the KOKKOS-specific OMP, MIC, CUDA variables on the
+make cuda KOKKOS_DEVICES=Cuda 
+</PRE>
+<P>These examples set the KOKKOS-specific OMP, MIC, CUDA variables on the
 make command line which requires a GNU-compatible make command.  Try
-&#8220;gmake&#8221; if your system&#8217;s standard make complains.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you build using make line variables and re-build
-LAMMPS twice with different KOKKOS options and the <em>same</em> target,
-e.g. g++ in the first two examples above, then you <em>must</em> perform a
-&#8220;make clean-all&#8221; or &#8220;make clean-machine&#8221; before each build.  This is
+"gmake" if your system's standard make complains.  
+</P>
+<P>IMPORTANT NOTE: If you build using make line variables and re-build
+LAMMPS twice with different KOKKOS options and the *same* target,
+e.g. g++ in the first two examples above, then you *must* perform a
+"make clean-all" or "make clean-machine" before each build.  This is
 to force all the KOKKOS-dependent files to be re-compiled with the new
-options.</p>
-</div>
-<p>You can also hardwire these make variables in the specified machine
+options.
+</P>
+<P>You can also hardwire these make variables in the specified machine
 makefile, e.g. src/MAKE/Makefile.g++ in the first two examples above,
-with a line like:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">KOKKOS_ARCH</span> <span class="o">=</span> <span class="n">KNC</span>
-</pre></div>
-</div>
-<p>Note that if you build LAMMPS multiple times in this manner, using
+with a line like:
+</P>
+<PRE>KOKKOS_ARCH = KNC 
+</PRE>
+<P>Note that if you build LAMMPS multiple times in this manner, using
 different KOKKOS options (defined in different machine makefiles), you
-do not have to worry about doing a &#8220;clean&#8221; in between.  This is
-because the targets will be different.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The 3rd example above for a GPU, uses a different
+do not have to worry about doing a "clean" in between.  This is
+because the targets will be different.
+</P>
+<P>IMPORTANT NOTE: The 3rd example above for a GPU, uses a different
 machine makefile, in this case src/MAKE/Makefile.cuda, which is
 included in the LAMMPS distribution.  To build the KOKKOS package for
-a GPU, this makefile must use the NVIDA &#8220;nvcc&#8221; compiler.  And it must
+a GPU, this makefile must use the NVIDA "nvcc" compiler.  And it must
 have a KOKKOS_ARCH setting that is appropriate for your NVIDIA
 hardware and installed software.  Typical values for KOKKOS_ARCH are given
 below, as well
 as other settings that must be included in the machine makefile, if
-you create your own.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Currently, there are no precision options with the
+you create your own.
+</P>
+<P>IMPORTANT NOTE: Currently, there are no precision options with the
 KOKKOS package.  All compilation and computation is performed in
-double precision.</p>
-</div>
-<p>There are other allowed options when building with the KOKKOS package.
+double precision.
+</P>
+<P>There are other allowed options when building with the KOKKOS package.
 As above, they can be set either as variables on the make command line
 or in Makefile.machine.  This is the full list of options, including
 those discussed above, Each takes a value shown below.  The
 default value is listed, which is set in the
-lib/kokkos/Makefile.kokkos file.</p>
-<p>#Default settings specific options
-#Options: force_uvm,use_ldg,rdc</p>
-<ul class="simple">
-<li>KOKKOS_DEVICES, values = <em>OpenMP</em>, <em>Serial</em>, <em>Pthreads</em>, <em>Cuda</em>, default = <em>OpenMP</em></li>
-<li>KOKKOS_ARCH, values = <em>KNC</em>, <em>SNB</em>, <em>HSW</em>, <em>Kepler</em>, <em>Kepler30</em>, <em>Kepler32</em>, <em>Kepler35</em>, <em>Kepler37</em>, <em>Maxwell</em>, <em>Maxwell50</em>, <em>Maxwell52</em>, <em>Maxwell53</em>, <em>ARMv8</em>, <em>BGQ</em>, <em>Power7</em>, <em>Power8</em>, default = <em>none</em></li>
-<li>KOKKOS_DEBUG, values = <em>yes</em>, <em>no</em>, default = <em>no</em></li>
-<li>KOKKOS_USE_TPLS, values = <em>hwloc</em>, <em>librt</em>, default = <em>none</em></li>
-<li>KOKKOS_CUDA_OPTIONS, values = <em>force_uvm</em>, <em>use_ldg</em>, <em>rdc</em></li>
-</ul>
-<p>KOKKOS_DEVICE sets the parallelization method used for Kokkos code
+lib/kokkos/Makefile.kokkos file.
+</P>
+<P>#Default settings specific options
+#Options: force_uvm,use_ldg,rdc
+</P>
+<UL><LI>KOKKOS_DEVICES, values = <I>OpenMP</I>, <I>Serial</I>, <I>Pthreads</I>, <I>Cuda</I>, default = <I>OpenMP</I>
+<LI>KOKKOS_ARCH, values = <I>KNC</I>, <I>SNB</I>, <I>HSW</I>, <I>Kepler</I>, <I>Kepler30</I>, <I>Kepler32</I>, <I>Kepler35</I>, <I>Kepler37</I>, <I>Maxwell</I>, <I>Maxwell50</I>, <I>Maxwell52</I>, <I>Maxwell53</I>, <I>ARMv8</I>, <I>BGQ</I>, <I>Power7</I>, <I>Power8</I>, default = <I>none</I>
+<LI>KOKKOS_DEBUG, values = <I>yes</I>, <I>no</I>, default = <I>no</I>
+<LI>KOKKOS_USE_TPLS, values = <I>hwloc</I>, <I>librt</I>, default = <I>none</I>
+<LI>KOKKOS_CUDA_OPTIONS, values = <I>force_uvm</I>, <I>use_ldg</I>, <I>rdc</I> 
+</UL>
+<P>KOKKOS_DEVICE sets the parallelization method used for Kokkos code
 (within LAMMPS).  KOKKOS_DEVICES=OpenMP means that OpenMP will be
 used.  KOKKOS_DEVICES=Pthreads means that pthreads will be used.
-KOKKOS_DEVICES=Cuda means an NVIDIA GPU running CUDA will be used.</p>
-<p>If KOKKOS_DEVICES=Cuda, then the lo-level Makefile in the src/MAKE
-directory must use &#8220;nvcc&#8221; as its compiler, via its CC setting.  For
+KOKKOS_DEVICES=Cuda means an NVIDIA GPU running CUDA will be used.
+</P>
+<P>If KOKKOS_DEVICES=Cuda, then the lo-level Makefile in the src/MAKE
+directory must use "nvcc" as its compiler, via its CC setting.  For
 best performance its CCFLAGS setting should use -O3 and have a
 KOKKOS_ARCH setting that matches the compute capability of your NVIDIA
 hardware and software installation, e.g. KOKKOS_ARCH=Kepler30.  Note
 the minimal required compute capability is 2.0, but this will give
 signicantly reduced performance compared to Kepler generation GPUs
-with compute capability 3.x.  For the LINK setting, &#8220;nvcc&#8221; should not
+with compute capability 3.x.  For the LINK setting, "nvcc" should not
 be used; instead use g++ or another compiler suitable for linking C++
 applications.  Often you will want to use your MPI compiler wrapper
 for this setting (i.e. mpicxx).  Finally, the lo-level Makefile must
-also have a &#8220;Compilation rule&#8221; for creating <a href="#id1"><span class="problematic" id="id2">*</span></a>.o files from <a href="#id3"><span class="problematic" id="id4">*</span></a>.cu files.
+also have a "Compilation rule" for creating *.o files from *.cu files.
 See src/Makefile.cuda for an example of a lo-level Makefile with all
-of these settings.</p>
-<p>KOKKOS_USE_TPLS=hwloc binds threads to hardware cores, so they do not
+of these settings.
+</P>
+<P>KOKKOS_USE_TPLS=hwloc binds threads to hardware cores, so they do not
 migrate during a simulation.  KOKKOS_USE_TPLS=hwloc should always be
 used if running with KOKKOS_DEVICES=Pthreads for pthreads.  It is not
 necessary for KOKKOS_DEVICES=OpenMP for OpenMP, because OpenMP
 provides alternative methods via environment variables for binding
 threads to hardware cores.  More info on binding threads to cores is
-given in <span class="xref std std-ref">this section</span>.</p>
-<p>KOKKOS_ARCH=KNC enables compiler switches needed when compling for an
-Intel Phi processor.</p>
-<p>KOKKOS_USE_TPLS=librt enables use of a more accurate timer mechanism
+given in <A HREF = "Section_accelerate.html#acc_8">this section</A>.
+</P>
+<P>KOKKOS_ARCH=KNC enables compiler switches needed when compling for an
+Intel Phi processor.
+</P>
+<P>KOKKOS_USE_TPLS=librt enables use of a more accurate timer mechanism
 on most Unix platforms.  This library is not available on all
-platforms.</p>
-<p>KOKKOS_DEBUG is only useful when developing a Kokkos-enabled style
+platforms.
+</P>
+<P>KOKKOS_DEBUG is only useful when developing a Kokkos-enabled style
 within LAMMPS.  KOKKOS_DEBUG=yes enables printing of run-time
 debugging information that can be useful.  It also enables runtime
-bounds checking on Kokkos data structures.</p>
-<p>KOKKOS_CUDA_OPTIONS are additional options for CUDA.</p>
-<p>For more information on Kokkos see the Kokkos programmers&#8217; guide here:
-/lib/kokkos/doc/Kokkos_PG.pdf.</p>
-<p><strong>Run with the KOKKOS package from the command line:</strong></p>
-<p>The mpirun or mpiexec command sets the total number of MPI tasks used
+bounds checking on Kokkos data structures.
+</P>
+<P>KOKKOS_CUDA_OPTIONS are additional options for CUDA.
+</P>
+<P>For more information on Kokkos see the Kokkos programmers' guide here:
+/lib/kokkos/doc/Kokkos_PG.pdf.
+</P>
+<P><B>Run with the KOKKOS package from the command line:</B>
+</P>
+<P>The mpirun or mpiexec command sets the total number of MPI tasks used
 by LAMMPS (one or multiple per compute node) and the number of MPI
 tasks used per node.  E.g. the mpirun command in MPICH does this via
-its -np and -ppn switches.  Ditto for OpenMPI via -np and -npernode.</p>
-<p>When using KOKKOS built with host=OMP, you need to choose how many
-OpenMP threads per MPI task will be used (via the &#8220;-k&#8221; command-line
+its -np and -ppn switches.  Ditto for OpenMPI via -np and -npernode.
+</P>
+<P>When using KOKKOS built with host=OMP, you need to choose how many
+OpenMP threads per MPI task will be used (via the "-k" command-line
 switch discussed below).  Note that the product of MPI tasks * OpenMP
 threads/task should not exceed the physical number of cores (on a
-node), otherwise performance will suffer.</p>
-<p>When using the KOKKOS package built with device=CUDA, you must use
-exactly one MPI task per physical GPU.</p>
-<p>When using the KOKKOS package built with host=MIC for Intel Xeon Phi
+node), otherwise performance will suffer.
+</P>
+<P>When using the KOKKOS package built with device=CUDA, you must use
+exactly one MPI task per physical GPU.
+</P>
+<P>When using the KOKKOS package built with host=MIC for Intel Xeon Phi
 coprocessor support you need to insure there are one or more MPI tasks
 per coprocessor, and choose the number of coprocessor threads to use
-per MPI task (via the &#8220;-k&#8221; command-line switch discussed below).  The
+per MPI task (via the "-k" command-line switch discussed below).  The
 product of MPI tasks * coprocessor threads/task should not exceed the
 maximum number of threads the coproprocessor is designed to run,
 otherwise performance will suffer.  This value is 240 for current
 generation Xeon Phi(TM) chips, which is 60 physical cores * 4
 threads/core.  Note that with the KOKKOS package you do not need to
 specify how many Phi coprocessors there are per node; each
-coprocessors is simply treated as running some number of MPI tasks.</p>
-<p>You must use the &#8220;-k on&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> to enable the KOKKOS package.  It
+coprocessors is simply treated as running some number of MPI tasks.
+</P>
+<P>You must use the "-k on" <A HREF = "Section_start.html#start_7">command-line
+switch</A> to enable the KOKKOS package.  It
 takes additional arguments for hardware settings appropriate to your
-system.  Those arguments are <a class="reference internal" href="Section_start.html#start-7"><span>documented here</span></a>.  The two most commonly used
-options are:</p>
-<div class="highlight-python"><div class="highlight"><pre>-k on t Nt g Ng
-</pre></div>
-</div>
-<p>The &#8220;t Nt&#8221; option applies to host=OMP (even if device=CUDA) and
+system.  Those arguments are <A HREF = "Section_start.html#start_7">documented
+here</A>.  The two most commonly used
+options are:
+</P>
+<PRE>-k on t Nt g Ng 
+</PRE>
+<P>The "t Nt" option applies to host=OMP (even if device=CUDA) and
 host=MIC.  For host=OMP, it specifies how many OpenMP threads per MPI
 task to use with a node.  For host=MIC, it specifies how many Xeon Phi
 threads per MPI task to use within a node.  The default is Nt = 1.
 Note that for host=OMP this is effectively MPI-only mode which may be
 fine.  But for host=MIC you will typically end up using far less than
-all the 240 available threads, which could give very poor performance.</p>
-<p>The &#8220;g Ng&#8221; option applies to device=CUDA.  It specifies how many GPUs
+all the 240 available threads, which could give very poor performance.
+</P>
+<P>The "g Ng" option applies to device=CUDA.  It specifies how many GPUs
 per compute node to use.  The default is 1, so this only needs to be
-specified is you have 2 or more GPUs per compute node.</p>
-<p>The &#8220;-k on&#8221; switch also issues a &#8220;package kokkos&#8221; command (with no
+specified is you have 2 or more GPUs per compute node.
+</P>
+<P>The "-k on" switch also issues a "package kokkos" command (with no
 additional arguments) which sets various KOKKOS options to default
-values, as discussed on the <a class="reference internal" href="package.html"><em>package</em></a> command doc page.</p>
-<p>Use the &#8220;-sf kk&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>,
-which will automatically append &#8220;kk&#8221; to styles that support it.  Use
-the &#8220;-pk kokkos&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> if
-you wish to change any of the default <a class="reference internal" href="package.html"><em>package kokkos</em></a>
-optionns set by the &#8220;-k on&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.</p>
-<div class="highlight-python"><div class="highlight"><pre>host=OMP, dual hex-core nodes (12 threads/node):
+values, as discussed on the <A HREF = "package.html">package</A> command doc page.
+</P>
+<P>Use the "-sf kk" <A HREF = "Section_start.html#start_7">command-line switch</A>,
+which will automatically append "kk" to styles that support it.  Use
+the "-pk kokkos" <A HREF = "Section_start.html#start_7">command-line switch</A> if
+you wish to change any of the default <A HREF = "package.html">package kokkos</A>
+optionns set by the "-k on" <A HREF = "Section_start.html#start_7">command-line
+switch</A>.
+</P>
+<PRE>host=OMP, dual hex-core nodes (12 threads/node):
 mpirun -np 12 lmp_g++ -in in.lj                           # MPI-only mode with no Kokkos
 mpirun -np 12 lmp_g++ -k on -sf kk -in in.lj              # MPI-only mode with Kokkos
 mpirun -np 1 lmp_g++ -k on t 12 -sf kk -in in.lj          # one MPI task, 12 threads
-mpirun -np 2 lmp_g++ -k on t 6 -sf kk -in in.lj           # two MPI tasks, 6 threads/task
-mpirun -np 32 -ppn 2 lmp_g++ -k on t 6 -sf kk -in in.lj   # ditto on 16 nodes
-</pre></div>
-</div>
-<p>host=MIC, Intel Phi with 61 cores (240 threads/phi via 4x hardware threading):
+mpirun -np 2 lmp_g++ -k on t 6 -sf kk -in in.lj           # two MPI tasks, 6 threads/task 
+mpirun -np 32 -ppn 2 lmp_g++ -k on t 6 -sf kk -in in.lj   # ditto on 16 nodes 
+</PRE>
+<P>host=MIC, Intel Phi with 61 cores (240 threads/phi via 4x hardware threading):
 mpirun -np 1 lmp_g++ -k on t 240 -sf kk -in in.lj           # 1 MPI task on 1 Phi, 1*240 = 240
 mpirun -np 30 lmp_g++ -k on t 8 -sf kk -in in.lj            # 30 MPI tasks on 1 Phi, 30*8 = 240
 mpirun -np 12 lmp_g++ -k on t 20 -sf kk -in in.lj           # 12 MPI tasks on 1 Phi, 12*20 = 240
-mpirun -np 96 -ppn 12 lmp_g++ -k on t 20 -sf kk -in in.lj   # ditto on 8 Phis</p>
-<div class="highlight-python"><div class="highlight"><pre>host=OMP, device=CUDA, node = dual hex-core CPUs and a single GPU:
+mpirun -np 96 -ppn 12 lmp_g++ -k on t 20 -sf kk -in in.lj   # ditto on 8 Phis
+</P>
+<PRE>host=OMP, device=CUDA, node = dual hex-core CPUs and a single GPU:
 mpirun -np 1 lmp_cuda -k on t 6 -sf kk -in in.lj          # one MPI task, 6 threads on CPU
-mpirun -np 4 -ppn 1 lmp_cuda -k on t 6 -sf kk -in in.lj   # ditto on 4 nodes
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>host=OMP, device=CUDA, node = dual 8-core CPUs and 2 GPUs:
+mpirun -np 4 -ppn 1 lmp_cuda -k on t 6 -sf kk -in in.lj   # ditto on 4 nodes 
+</PRE>
+<PRE>host=OMP, device=CUDA, node = dual 8-core CPUs and 2 GPUs:
 mpirun -np 2 lmp_cuda -k on t 8 g 2 -sf kk -in in.lj           # two MPI tasks, 8 threads per CPU
-mpirun -np 32 -ppn 2 lmp_cuda -k on t 8 g 2 -sf kk -in in.lj   # ditto on 16 nodes
-</pre></div>
-</div>
-<p>Note that the default for the <a class="reference internal" href="package.html"><em>package kokkos</em></a> command is
-to use &#8220;full&#8221; neighbor lists and set the Newton flag to &#8220;off&#8221; for both
+mpirun -np 32 -ppn 2 lmp_cuda -k on t 8 g 2 -sf kk -in in.lj   # ditto on 16 nodes 
+</PRE>
+<P>Note that the default for the <A HREF = "package.html">package kokkos</A> command is
+to use "full" neighbor lists and set the Newton flag to "off" for both
 pairwise and bonded interactions.  This typically gives fastest
-performance.  If the <a class="reference internal" href="newton.html"><em>newton</em></a> command is used in the input
-script, it can override the Newton flag defaults.</p>
-<p>However, when running in MPI-only mode with 1 thread per MPI task, it
-will typically be faster to use &#8220;half&#8221; neighbor lists and set the
-Newton flag to &#8220;on&#8221;, just as is the case for non-accelerated pair
-styles.  You can do this with the &#8220;-pk&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.</p>
-<p><strong>Or run with the KOKKOS package by editing an input script:</strong></p>
-<p>The discussion above for the mpirun/mpiexec command and setting
+performance.  If the <A HREF = "newton.html">newton</A> command is used in the input
+script, it can override the Newton flag defaults.
+</P>
+<P>However, when running in MPI-only mode with 1 thread per MPI task, it
+will typically be faster to use "half" neighbor lists and set the
+Newton flag to "on", just as is the case for non-accelerated pair
+styles.  You can do this with the "-pk" <A HREF = "Section_start.html#start_7">command-line
+switch</A>.
+</P>
+<P><B>Or run with the KOKKOS package by editing an input script:</B>
+</P>
+<P>The discussion above for the mpirun/mpiexec command and setting
 appropriate thread and GPU values for host=OMP or host=MIC or
-device=CUDA are the same.</p>
-<p>You must still use the &#8220;-k on&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> to enable the KOKKOS package, and
+device=CUDA are the same.
+</P>
+<P>You must still use the "-k on" <A HREF = "Section_start.html#start_7">command-line
+switch</A> to enable the KOKKOS package, and
 specify its additional arguments for hardware options appopriate to
-your system, as documented above.</p>
-<p>Use the <a class="reference internal" href="suffix.html"><em>suffix kk</em></a> command, or you can explicitly add a
-&#8220;kk&#8221; suffix to individual styles in your input script, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/kk 2.5
-</pre></div>
-</div>
-<p>You only need to use the <a class="reference internal" href="package.html"><em>package kokkos</em></a> command if you
-wish to change any of its option defaults, as set by the &#8220;-k on&#8221;
-<a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.</p>
-<p><strong>Speed-ups to expect:</strong></p>
-<p>The performance of KOKKOS running in different modes is a function of
+your system, as documented above.
+</P>
+<P>Use the <A HREF = "suffix.html">suffix kk</A> command, or you can explicitly add a
+"kk" suffix to individual styles in your input script, e.g.
+</P>
+<PRE>pair_style lj/cut/kk 2.5 
+</PRE>
+<P>You only need to use the <A HREF = "package.html">package kokkos</A> command if you
+wish to change any of its option defaults, as set by the "-k on"
+<A HREF = "Section_start.html#start_7">command-line switch</A>.
+</P>
+<P><B>Speed-ups to expect:</B>
+</P>
+<P>The performance of KOKKOS running in different modes is a function of
 your hardware, which KOKKOS-enable styles are used, and the problem
-size.</p>
-<p>Generally speaking, the following rules of thumb apply:</p>
-<ul class="simple">
-<li>When running on CPUs only, with a single thread per MPI task,
+size.
+</P>
+<P>Generally speaking, the following rules of thumb apply:
+</P>
+<UL><LI>When running on CPUs only, with a single thread per MPI task,
 performance of a KOKKOS style is somewhere between the standard
 (un-accelerated) styles (MPI-only mode), and those provided by the
 USER-OMP package.  However the difference between all 3 is small (less
-than 20%).</li>
-<li>When running on CPUs only, with multiple threads per MPI task,
+than 20%). 
+
+<LI>When running on CPUs only, with multiple threads per MPI task,
 performance of a KOKKOS style is a bit slower than the USER-OMP
-package.</li>
-<li>When running on GPUs, KOKKOS is typically faster than the USER-CUDA
-and GPU packages.</li>
-<li>When running on Intel Xeon Phi, KOKKOS is not as fast as
-the USER-INTEL package, which is optimized for that hardware.</li>
-</ul>
-<p>See the <a class="reference external" href="http://lammps.sandia.gov/bench.html">Benchmark page</a> of the
+package. 
+
+<LI>When running on GPUs, KOKKOS is typically faster than the USER-CUDA
+and GPU packages. 
+
+<LI>When running on Intel Xeon Phi, KOKKOS is not as fast as
+the USER-INTEL package, which is optimized for that hardware. 
+</UL>
+<P>See the <A HREF = "http://lammps.sandia.gov/bench.html">Benchmark page</A> of the
 LAMMPS web site for performance of the KOKKOS package on different
-hardware.</p>
-<p><strong>Guidelines for best performance:</strong></p>
-<p>Here are guidline for using the KOKKOS package on the different
-hardware configurations listed above.</p>
-<p>Many of the guidelines use the <a class="reference internal" href="package.html"><em>package kokkos</em></a> command
+hardware.
+</P>
+<P><B>Guidelines for best performance:</B>
+</P>
+<P>Here are guidline for using the KOKKOS package on the different
+hardware configurations listed above.
+</P>
+<P>Many of the guidelines use the <A HREF = "package.html">package kokkos</A> command
 See its doc page for details and default settings.  Experimenting with
-its options can provide a speed-up for specific calculations.</p>
-<p><strong>Running on a multi-core CPU:</strong></p>
-<p>If N is the number of physical cores/node, then the number of MPI
+its options can provide a speed-up for specific calculations.
+</P>
+<P><B>Running on a multi-core CPU:</B>
+</P>
+<P>If N is the number of physical cores/node, then the number of MPI
 tasks/node * number of threads/task should not exceed N, and should
 typically equal N.  Note that the default threads/task is 1, as set by
-the &#8220;t&#8221; keyword of the &#8220;-k&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.  If you do not change this, no
+the "t" keyword of the "-k" <A HREF = "Section_start.html#start_7">command-line
+switch</A>.  If you do not change this, no
 additional parallelism (beyond MPI) will be invoked on the host
-CPU(s).</p>
-<p>You can compare the performance running in different modes:</p>
-<ul class="simple">
-<li>run with 1 MPI task/node and N threads/task</li>
-<li>run with N MPI tasks/node and 1 thread/task</li>
-<li>run with settings in between these extremes</li>
-</ul>
-<p>Examples of mpirun commands in these modes are shown above.</p>
-<p>When using KOKKOS to perform multi-threading, it is important for
+CPU(s).
+</P>
+<P>You can compare the performance running in different modes:
+</P>
+<UL><LI>run with 1 MPI task/node and N threads/task
+<LI>run with N MPI tasks/node and 1 thread/task
+<LI>run with settings in between these extremes 
+</UL>
+<P>Examples of mpirun commands in these modes are shown above.
+</P>
+<P>When using KOKKOS to perform multi-threading, it is important for
 performance to bind both MPI tasks to physical cores, and threads to
-physical cores, so they do not migrate during a simulation.</p>
-<p>If you are not certain MPI tasks are being bound (check the defaults
-for your MPI installation), binding can be forced with these flags:</p>
-<div class="highlight-python"><div class="highlight"><pre>OpenMPI 1.8: mpirun -np 2 -bind-to socket -map-by socket ./lmp_openmpi ...
-Mvapich2 2.0: mpiexec -np 2 -bind-to socket -map-by socket ./lmp_mvapich ...
-</pre></div>
-</div>
-<p>For binding threads with the KOKKOS OMP option, use thread affinity
+physical cores, so they do not migrate during a simulation.
+</P>
+<P>If you are not certain MPI tasks are being bound (check the defaults
+for your MPI installation), binding can be forced with these flags:
+</P>
+<PRE>OpenMPI 1.8: mpirun -np 2 -bind-to socket -map-by socket ./lmp_openmpi ...
+Mvapich2 2.0: mpiexec -np 2 -bind-to socket -map-by socket ./lmp_mvapich ... 
+</PRE>
+<P>For binding threads with the KOKKOS OMP option, use thread affinity
 environment variables to force binding.  With OpenMP 3.1 (gcc 4.7 or
 later, intel 12 or later) setting the environment variable
 OMP_PROC_BIND=true should be sufficient.  For binding threads with the
 KOKKOS pthreads option, compile LAMMPS the KOKKOS HWLOC=yes option, as
-discussed in <a class="reference internal" href="Section_start.html#start-3-4"><span>Section 2.3.4</span></a> of the
-manual.</p>
-<p><strong>Running on GPUs:</strong></p>
-<p>Insure the -arch setting in the machine makefile you are using,
+discussed in <A HREF = "Sections_start.html#start_3_4">Section 2.3.4</A> of the
+manual.
+</P>
+<P><B>Running on GPUs:</B>
+</P>
+<P>Insure the -arch setting in the machine makefile you are using,
 e.g. src/MAKE/Makefile.cuda, is correct for your GPU hardware/software
-(see <a class="reference internal" href="Section_start.html#start-3-4"><span>this section</span></a> of the manual for
-details).</p>
-<p>The -np setting of the mpirun command should set the number of MPI
-tasks/node to be equal to the # of physical GPUs on the node.</p>
-<p>Use the &#8220;-k&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> to
+(see <A HREF = "Section_start.html#start_3_4">this section</A> of the manual for
+details).
+</P>
+<P>The -np setting of the mpirun command should set the number of MPI
+tasks/node to be equal to the # of physical GPUs on the node. 
+</P>
+<P>Use the "-k" <A HREF = "Section_commands.html#start_7">command-line switch</A> to
 specify the number of GPUs per node, and the number of threads per MPI
 task.  As above for multi-core CPUs (and no GPU), if N is the number
 of physical cores/node, then the number of MPI tasks/node * number of
@@ -504,117 +448,62 @@ threads/task should not exceed N.  With one GPU (and one MPI task) it
 may be faster to use less than all the available cores, by setting
 threads/task to a smaller value.  This is because using all the cores
 on a dual-socket node will incur extra cost to copy memory from the
-2nd socket to the GPU.</p>
-<p>Examples of mpirun commands that follow these rules are shown above.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">When using a GPU, you will achieve the best
+2nd socket to the GPU.
+</P>
+<P>Examples of mpirun commands that follow these rules are shown above.
+</P>
+<P>IMPORTANT NOTE: When using a GPU, you will achieve the best
 performance if your input script does not use any fix or compute
 styles which are not yet Kokkos-enabled.  This allows data to stay on
 the GPU for multiple timesteps, without being copied back to the host
 CPU.  Invoking a non-Kokkos fix or compute, or performing I/O for
-<a class="reference internal" href="thermo_style.html"><em>thermo</em></a> or <a class="reference internal" href="dump.html"><em>dump</em></a> output will cause data
-to be copied back to the CPU.</p>
-</div>
-<p>You cannot yet assign multiple MPI tasks to the same GPU with the
+<A HREF = "thermo_style.html">thermo</A> or <A HREF = "dump.html">dump</A> output will cause data
+to be copied back to the CPU.
+</P>
+<P>You cannot yet assign multiple MPI tasks to the same GPU with the
 KOKKOS package.  We plan to support this in the future, similar to the
-GPU package in LAMMPS.</p>
-<p>You cannot yet use both the host (multi-threaded) and device (GPU)
+GPU package in LAMMPS.
+</P>
+<P>You cannot yet use both the host (multi-threaded) and device (GPU)
 together to compute pairwise interactions with the KOKKOS package.  We
 hope to support this in the future, similar to the GPU package in
-LAMMPS.</p>
-<p><strong>Running on an Intel Phi:</strong></p>
-<p>Kokkos only uses Intel Phi processors in their &#8220;native&#8221; mode, i.e.
-not hosted by a CPU.</p>
-<p>As illustrated above, build LAMMPS with OMP=yes (the default) and
+LAMMPS.
+</P>
+<P><B>Running on an Intel Phi:</B>
+</P>
+<P>Kokkos only uses Intel Phi processors in their "native" mode, i.e.
+not hosted by a CPU.
+</P>
+<P>As illustrated above, build LAMMPS with OMP=yes (the default) and
 MIC=yes.  The latter insures code is correctly compiled for the Intel
 Phi.  The OMP setting means OpenMP will be used for parallelization on
 the Phi, which is currently the best option within Kokkos.  In the
-future, other options may be added.</p>
-<p>Current-generation Intel Phi chips have either 61 or 57 cores.  One
+future, other options may be added.
+</P>
+<P>Current-generation Intel Phi chips have either 61 or 57 cores.  One
 core should be excluded for running the OS, leaving 60 or 56 cores.
 Each core is hyperthreaded, so there are effectively N = 240 (4*60) or
-N = 224 (4*56) cores to run on.</p>
-<p>The -np setting of the mpirun command sets the number of MPI
-tasks/node.  The &#8220;-k on t Nt&#8221; command-line switch sets the number of
+N = 224 (4*56) cores to run on.
+</P>
+<P>The -np setting of the mpirun command sets the number of MPI
+tasks/node.  The "-k on t Nt" command-line switch sets the number of
 threads/task as Nt.  The product of these 2 values should be N, i.e.
 240 or 224.  Also, the number of threads/task should be a multiple of
 4 so that logical threads from more than one MPI task do not run on
-the same physical core.</p>
-<p>Examples of mpirun commands that follow these rules are shown above.</p>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>As noted above, if using GPUs, the number of MPI tasks per compute
+the same physical core.
+</P>
+<P>Examples of mpirun commands that follow these rules are shown above.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>As noted above, if using GPUs, the number of MPI tasks per compute
 node should equal to the number of GPUs per compute node.  In the
 future Kokkos will support assigning multiple MPI tasks to a single
-GPU.</p>
-<p>Currently Kokkos does not support AMD GPUs due to limits in the
+GPU.
+</P>
+<P>Currently Kokkos does not support AMD GPUs due to limits in the
 available backend programming models.  Specifically, Kokkos requires
 extensive C++ support from the Kernel language.  This is expected to
-change in the future.</p>
-</div>
-</div>
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diff --git a/doc/accelerate_omp.html b/doc/accelerate_omp.html
index 0663e12685..d30135f1d1 100644
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@@ -1,243 +1,153 @@
+<HTML>
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+</CENTER>
 
 
-<!DOCTYPE html>
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-  <p><a class="reference internal" href="Section_accelerate.html"><em>Return to Section accelerate overview</em></a></p>
-<div class="section" id="user-omp-package">
-<h1>5.USER-OMP package<a class="headerlink" href="#user-omp-package" title="Permalink to this headline">¶</a></h1>
-<p>The USER-OMP package was developed by Axel Kohlmeyer at Temple
+
+
+<HR>
+
+<P><A HREF = "Section_accelerate.html">Return to Section accelerate overview</A>
+</P>
+<H4>5.3.5 USER-OMP package 
+</H4>
+<P>The USER-OMP package was developed by Axel Kohlmeyer at Temple
 University.  It provides multi-threaded versions of most pair styles,
 nearly all bonded styles (bond, angle, dihedral, improper), several
 Kspace styles, and a few fix styles.  The package currently
-uses the OpenMP interface for multi-threading.</p>
-<p>Here is a quick overview of how to use the USER-OMP package:</p>
-<ul class="simple">
-<li>use the -fopenmp flag for compiling and linking in your Makefile.machine</li>
-<li>include the USER-OMP package and build LAMMPS</li>
-<li>use the mpirun command to set the number of MPI tasks/node</li>
-<li>specify how many threads per MPI task to use</li>
-<li>use USER-OMP styles in your input script</li>
-</ul>
-<p>The latter two steps can be done using the &#8220;-pk omp&#8221; and &#8220;-sf omp&#8221;
-<a class="reference internal" href="Section_start.html#start-7"><span>command-line switches</span></a> respectively.  Or
-the effect of the &#8220;-pk&#8221; or &#8220;-sf&#8221; switches can be duplicated by adding
-the <a class="reference internal" href="package.html"><em>package omp</em></a> or <a class="reference internal" href="suffix.html"><em>suffix omp</em></a> commands
-respectively to your input script.</p>
-<p><strong>Required hardware/software:</strong></p>
-<p>Your compiler must support the OpenMP interface.  You should have one
+uses the OpenMP interface for multi-threading.
+</P>
+<P>Here is a quick overview of how to use the USER-OMP package:
+</P>
+<UL><LI>use the -fopenmp flag for compiling and linking in your Makefile.machine
+<LI>include the USER-OMP package and build LAMMPS
+<LI>use the mpirun command to set the number of MPI tasks/node
+<LI>specify how many threads per MPI task to use
+<LI>use USER-OMP styles in your input script 
+</UL>
+<P>The latter two steps can be done using the "-pk omp" and "-sf omp"
+<A HREF = "Section_start.html#start_7">command-line switches</A> respectively.  Or
+the effect of the "-pk" or "-sf" switches can be duplicated by adding
+the <A HREF = "package.html">package omp</A> or <A HREF = "suffix.html">suffix omp</A> commands
+respectively to your input script.
+</P>
+<P><B>Required hardware/software:</B>
+</P>
+<P>Your compiler must support the OpenMP interface.  You should have one
 or more multi-core CPUs so that multiple threads can be launched by an
-MPI task running on a CPU.</p>
-<p><strong>Building LAMMPS with the USER-OMP package:</strong></p>
-<p>To do this in one line, use the src/Make.py script, described in
-<a class="reference internal" href="Section_start.html#start-4"><span>Section 2.4</span></a> of the manual.  Type &#8220;Make.py
--h&#8221; for help.  If run from the src directory, this command will create
+MPI task running on a CPU.
+</P>
+<P><B>Building LAMMPS with the USER-OMP package:</B>
+</P>
+<P>To do this in one line, use the src/Make.py script, described in
+<A HREF = "Section_start.html#start_4">Section 2.4</A> of the manual.  Type "Make.py
+-h" for help.  If run from the src directory, this command will create
 src/lmp_omp using src/MAKE/Makefile.mpi as the starting
-Makefile.machine:</p>
-<div class="highlight-python"><div class="highlight"><pre>Make.py -p omp -o omp file mpi
-</pre></div>
-</div>
-<p>Or you can follow these steps:</p>
-<div class="highlight-python"><div class="highlight"><pre>cd lammps/src
+Makefile.machine:
+</P>
+<PRE>Make.py -p omp -o omp file mpi 
+</PRE>
+<P>Or you can follow these steps:
+</P>
+<PRE>cd lammps/src
 make yes-user-omp
-make machine
-</pre></div>
-</div>
-<p>The CCFLAGS setting in Makefile.machine needs &#8220;-fopenmp&#8221; to add OpenMP
+make machine 
+</PRE>
+<P>The CCFLAGS setting in Makefile.machine needs "-fopenmp" to add OpenMP
 support.  This works for both the GNU and Intel compilers.  Without
 this flag the USER-OMP styles will still be compiled and work, but
 will not support multi-threading.  For the Intel compilers the CCFLAGS
-setting also needs to include &#8220;-restrict&#8221;.</p>
-<p><strong>Run with the USER-OMP package from the command line:</strong></p>
-<p>The mpirun or mpiexec command sets the total number of MPI tasks used
+setting also needs to include "-restrict".
+</P>
+<P><B>Run with the USER-OMP package from the command line:</B>
+</P>
+<P>The mpirun or mpiexec command sets the total number of MPI tasks used
 by LAMMPS (one or multiple per compute node) and the number of MPI
 tasks used per node.  E.g. the mpirun command in MPICH does this via
-its -np and -ppn switches.  Ditto for OpenMPI via -np and -npernode.</p>
-<p>You need to choose how many threads per MPI task will be used by the
+its -np and -ppn switches.  Ditto for OpenMPI via -np and -npernode.
+</P>
+<P>You need to choose how many threads per MPI task will be used by the
 USER-OMP package.  Note that the product of MPI tasks * threads/task
 should not exceed the physical number of cores (on a node), otherwise
-performance will suffer.</p>
-<p>Use the &#8220;-sf omp&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>,
-which will automatically append &#8220;omp&#8221; to styles that support it.  Use
-the &#8220;-pk omp Nt&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>, to
-set Nt = # of OpenMP threads per MPI task to use.</p>
-<div class="highlight-python"><div class="highlight"><pre>lmp_machine -sf omp -pk omp 16 -in in.script                       # 1 MPI task on a 16-core node
+performance will suffer.
+</P>
+<P>Use the "-sf omp" <A HREF = "Section_start.html#start_7">command-line switch</A>,
+which will automatically append "omp" to styles that support it.  Use
+the "-pk omp Nt" <A HREF = "Section_start.html#start_7">command-line switch</A>, to
+set Nt = # of OpenMP threads per MPI task to use.
+</P>
+<PRE>lmp_machine -sf omp -pk omp 16 -in in.script                       # 1 MPI task on a 16-core node
 mpirun -np 4 lmp_machine -sf omp -pk omp 4 -in in.script           # 4 MPI tasks each with 4 threads on a single 16-core node
-mpirun -np 32 -ppn 4 lmp_machine -sf omp -pk omp 4 -in in.script   # ditto on 8 16-core nodes
-</pre></div>
-</div>
-<p>Note that if the &#8220;-sf omp&#8221; switch is used, it also issues a default
-<a class="reference internal" href="package.html"><em>package omp 0</em></a> command, which sets the number of threads
-per MPI task via the OMP_NUM_THREADS environment variable.</p>
-<p>Using the &#8220;-pk&#8221; switch explicitly allows for direct setting of the
+mpirun -np 32 -ppn 4 lmp_machine -sf omp -pk omp 4 -in in.script   # ditto on 8 16-core nodes 
+</PRE>
+<P>Note that if the "-sf omp" switch is used, it also issues a default
+<A HREF = "package.html">package omp 0</A> command, which sets the number of threads
+per MPI task via the OMP_NUM_THREADS environment variable.
+</P>
+<P>Using the "-pk" switch explicitly allows for direct setting of the
 number of threads and additional options.  Its syntax is the same as
-the &#8220;package omp&#8221; command.  See the <a class="reference internal" href="package.html"><em>package</em></a> command doc
+the "package omp" command.  See the <A HREF = "package.html">package</A> command doc
 page for details, including the default values used for all its
 options if it is not specified, and how to set the number of threads
-via the OMP_NUM_THREADS environment variable if desired.</p>
-<p><strong>Or run with the USER-OMP package by editing an input script:</strong></p>
-<p>The discussion above for the mpirun/mpiexec command, MPI tasks/node,
-and threads/MPI task is the same.</p>
-<p>Use the <a class="reference internal" href="suffix.html"><em>suffix omp</em></a> command, or you can explicitly add an
-&#8220;omp&#8221; suffix to individual styles in your input script, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/omp 2.5
-</pre></div>
-</div>
-<p>You must also use the <a class="reference internal" href="package.html"><em>package omp</em></a> command to enable the
-USER-OMP package, unless the &#8220;-sf omp&#8221; or &#8220;-pk omp&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switches</span></a> were used.  It specifies how many
+via the OMP_NUM_THREADS environment variable if desired.
+</P>
+<P><B>Or run with the USER-OMP package by editing an input script:</B>
+</P>
+<P>The discussion above for the mpirun/mpiexec command, MPI tasks/node,
+and threads/MPI task is the same.
+</P>
+<P>Use the <A HREF = "suffix.html">suffix omp</A> command, or you can explicitly add an
+"omp" suffix to individual styles in your input script, e.g.
+</P>
+<PRE>pair_style lj/cut/omp 2.5 
+</PRE>
+<P>You must also use the <A HREF = "package.html">package omp</A> command to enable the
+USER-OMP package, unless the "-sf omp" or "-pk omp" <A HREF = "Section_start.html#start_7">command-line
+switches</A> were used.  It specifies how many
 threads per MPI task to use, as well as other options.  Its doc page
 explains how to set the number of threads via an environment variable
-if desired.</p>
-<p><strong>Speed-ups to expect:</strong></p>
-<p>Depending on which styles are accelerated, you should look for a
-reduction in the &#8220;Pair time&#8221;, &#8220;Bond time&#8221;, &#8220;KSpace time&#8221;, and &#8220;Loop
-time&#8221; values printed at the end of a run.</p>
-<p>You may see a small performance advantage (5 to 20%) when running a
+if desired.
+</P>
+<P><B>Speed-ups to expect:</B>
+</P>
+<P>Depending on which styles are accelerated, you should look for a
+reduction in the "Pair time", "Bond time", "KSpace time", and "Loop
+time" values printed at the end of a run.  
+</P>
+<P>You may see a small performance advantage (5 to 20%) when running a
 USER-OMP style (in serial or parallel) with a single thread per MPI
 task, versus running standard LAMMPS with its standard
 (un-accelerated) styles (in serial or all-MPI parallelization with 1
 task/core).  This is because many of the USER-OMP styles contain
 similar optimizations to those used in the OPT package, as described
-above.</p>
-<p>With multiple threads/task, the optimal choice of MPI tasks/node and
+above.
+</P>
+<P>With multiple threads/task, the optimal choice of MPI tasks/node and
 OpenMP threads/task can vary a lot and should always be tested via
 benchmark runs for a specific simulation running on a specific
 machine, paying attention to guidelines discussed in the next
-sub-section.</p>
-<p>A description of the multi-threading strategy used in the USER-OMP
-package and some performance examples are <a class="reference external" href="http://sites.google.com/site/akohlmey/software/lammps-icms/lammps-icms-tms2011-talk.pdf?attredirects=0&amp;d=1">presented here</a></p>
-<p><strong>Guidelines for best performance:</strong></p>
-<p>For many problems on current generation CPUs, running the USER-OMP
+sub-section.
+</P>
+<P>A description of the multi-threading strategy used in the USER-OMP
+package and some performance examples are <A HREF = "http://sites.google.com/site/akohlmey/software/lammps-icms/lammps-icms-tms2011-talk.pdf?attredirects=0&d=1">presented
+here</A>
+</P>
+<P><B>Guidelines for best performance:</B>
+</P>
+<P>For many problems on current generation CPUs, running the USER-OMP
 package with a single thread/task is faster than running with multiple
 threads/task.  This is because the MPI parallelization in LAMMPS is
 often more efficient than multi-threading as implemented in the
 USER-OMP package.  The parallel efficiency (in a threaded sense) also
-varies for different USER-OMP styles.</p>
-<p>Using multiple threads/task can be more effective under the following
-circumstances:</p>
-<ul class="simple">
-<li>Individual compute nodes have a significant number of CPU cores but
+varies for different USER-OMP styles.
+</P>
+<P>Using multiple threads/task can be more effective under the following
+circumstances:
+</P>
+<UL><LI>Individual compute nodes have a significant number of CPU cores but
 the CPU itself has limited memory bandwidth, e.g. for Intel Xeon 53xx
 (Clovertown) and 54xx (Harpertown) quad core processors. Running one
 MPI task per CPU core will result in significant performance
@@ -245,111 +155,52 @@ degradation, so that running with 4 or even only 2 MPI tasks per node
 is faster.  Running in hybrid MPI+OpenMP mode will reduce the
 inter-node communication bandwidth contention in the same way, but
 offers an additional speedup by utilizing the otherwise idle CPU
-cores.</li>
-<li>The interconnect used for MPI communication does not provide
+cores. 
+
+<LI>The interconnect used for MPI communication does not provide
 sufficient bandwidth for a large number of MPI tasks per node.  For
 example, this applies to running over gigabit ethernet or on Cray XT4
 or XT5 series supercomputers.  As in the aforementioned case, this
-effect worsens when using an increasing number of nodes.</li>
-<li>The system has a spatially inhomogeneous particle density which does
-not map well to the <a class="reference internal" href="processors.html"><em>domain decomposition scheme</em></a> or
-<a class="reference internal" href="balance.html"><em>load-balancing</em></a> options that LAMMPS provides.  This is
+effect worsens when using an increasing number of nodes. 
+
+<LI>The system has a spatially inhomogeneous particle density which does
+not map well to the <A HREF = "processors.html">domain decomposition scheme</A> or
+<A HREF = "balance.html">load-balancing</A> options that LAMMPS provides.  This is
 because multi-threading achives parallelism over the number of
-particles, not via their distribution in space.</li>
-<li>A machine is being used in &#8220;capability mode&#8221;, i.e. near the point
+particles, not via their distribution in space. 
+
+<LI>A machine is being used in "capability mode", i.e. near the point
 where MPI parallelism is maxed out.  For example, this can happen when
-using the <a class="reference internal" href="kspace_style.html"><em>PPPM solver</em></a> for long-range
+using the <A HREF = "kspace_style.html">PPPM solver</A> for long-range
 electrostatics on large numbers of nodes.  The scaling of the KSpace
-calculation (see the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command) becomes
+calculation (see the <A HREF = "kspace_style.html">kspace_style</A> command) becomes
 the performance-limiting factor.  Using multi-threading allows less
 MPI tasks to be invoked and can speed-up the long-range solver, while
 increasing overall performance by parallelizing the pairwise and
 bonded calculations via OpenMP.  Likewise additional speedup can be
 sometimes be achived by increasing the length of the Coulombic cutoff
 and thus reducing the work done by the long-range solver.  Using the
-<a class="reference internal" href="run_style.html"><em>run_style verlet/split</em></a> command, which is compatible
+<A HREF = "run_style.html">run_style verlet/split</A> command, which is compatible
 with the USER-OMP package, is an alternative way to reduce the number
-of MPI tasks assigned to the KSpace calculation.</li>
-</ul>
-<p>Additional performance tips are as follows:</p>
-<ul class="simple">
-<li>The best parallel efficiency from <em>omp</em> styles is typically achieved
+of MPI tasks assigned to the KSpace calculation. 
+</UL>
+<P>Additional performance tips are as follows:
+</P>
+<UL><LI>The best parallel efficiency from <I>omp</I> styles is typically achieved
 when there is at least one MPI task per physical processor,
-i.e. socket or die.</li>
-<li>It is usually most efficient to restrict threading to a single
-socket, i.e. use one or more MPI task per socket.</li>
-<li>Several current MPI implementation by default use a processor affinity
+i.e. socket or die. 
+
+<LI>It is usually most efficient to restrict threading to a single
+socket, i.e. use one or more MPI task per socket. 
+
+<LI>Several current MPI implementation by default use a processor affinity
 setting that restricts each MPI task to a single CPU core.  Using
 multi-threading in this mode will force the threads to share that core
 and thus is likely to be counterproductive.  Instead, binding MPI
-tasks to a (multi-core) socket, should solve this issue.</li>
-</ul>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>None.</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
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-  </div>
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-  
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-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
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+tasks to a (multi-core) socket, should solve this issue. 
+</UL>
+<P><B>Restrictions:</B>
+</P>
+<P>None.
+</P>
+</HTML>
diff --git a/doc/accelerate_opt.html b/doc/accelerate_opt.html
index 60f1afb2a6..a539df5914 100644
--- a/doc/accelerate_opt.html
+++ b/doc/accelerate_opt.html
@@ -1,250 +1,87 @@
+<HTML>
+<CENTER><A HREF = "Section_packages.html">Previous Section</A> - <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> -
+<A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-           <div itemprop="articleBody">
-            
-  <p><a class="reference internal" href="Section_accelerate.html"><em>Return to Section accelerate overview</em></a></p>
-<div class="section" id="opt-package">
-<h1>5.OPT package<a class="headerlink" href="#opt-package" title="Permalink to this headline">¶</a></h1>
-<p>The OPT package was developed by James Fischer (High Performance
+
+
+<HR>
+
+<P><A HREF = "Section_accelerate.html">Return to Section accelerate overview</A>
+</P>
+<H4>5.3.6 OPT package 
+</H4>
+<P>The OPT package was developed by James Fischer (High Performance
 Technologies), David Richie, and Vincent Natoli (Stone Ridge
 Technologies).  It contains a handful of pair styles whose compute()
 methods were rewritten in C++ templated form to reduce the overhead
-due to if tests and other conditional code.</p>
-<p>Here is a quick overview of how to use the OPT package:</p>
-<ul class="simple">
-<li>include the OPT package and build LAMMPS</li>
-<li>use OPT pair styles in your input script</li>
-</ul>
-<p>The last step can be done using the &#8220;-sf opt&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.  Or the effect of the &#8220;-sf&#8221; switch
-can be duplicated by adding a <a class="reference internal" href="suffix.html"><em>suffix opt</em></a> command to your
-input script.</p>
-<p><strong>Required hardware/software:</strong></p>
-<p>None.</p>
-<p><strong>Building LAMMPS with the OPT package:</strong></p>
-<p>Include the package and build LAMMPS:</p>
-<p>To do this in one line, use the src/Make.py script, described in
-<a class="reference internal" href="Section_start.html#start-4"><span>Section 2.4</span></a> of the manual.  Type &#8220;Make.py
--h&#8221; for help.  If run from the src directory, this command will create
+due to if tests and other conditional code.
+</P>
+<P>Here is a quick overview of how to use the OPT package:
+</P>
+<UL><LI>include the OPT package and build LAMMPS
+<LI>use OPT pair styles in your input script 
+</UL>
+<P>The last step can be done using the "-sf opt" <A HREF = "Section_start.html#start_7">command-line
+switch</A>.  Or the effect of the "-sf" switch
+can be duplicated by adding a <A HREF = "suffix.html">suffix opt</A> command to your
+input script.
+</P>
+<P><B>Required hardware/software:</B>
+</P>
+<P>None.
+</P>
+<P><B>Building LAMMPS with the OPT package:</B>
+</P>
+<P>Include the package and build LAMMPS:
+</P>
+<P>To do this in one line, use the src/Make.py script, described in
+<A HREF = "Section_start.html#start_4">Section 2.4</A> of the manual.  Type "Make.py
+-h" for help.  If run from the src directory, this command will create
 src/lmp_opt using src/MAKE/Makefile.mpi as the starting
-Makefile.machine:</p>
-<div class="highlight-python"><div class="highlight"><pre>Make.py -p opt -o opt file mpi
-</pre></div>
-</div>
-<p>Or you can follow these steps:</p>
-<div class="highlight-python"><div class="highlight"><pre>cd lammps/src
+Makefile.machine:
+</P>
+<PRE>Make.py -p opt -o opt file mpi 
+</PRE>
+<P>Or you can follow these steps:
+</P>
+<PRE>cd lammps/src
 make yes-opt
-make machine
-</pre></div>
-</div>
-<p>If you are using Intel compilers, then the CCFLAGS setting in
-Makefile.machine needs to include &#8220;-restrict&#8221;.</p>
-<p><strong>Run with the OPT package from the command line:</strong></p>
-<p>Use the &#8220;-sf opt&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>,
-which will automatically append &#8220;opt&#8221; to styles that support it.</p>
-<div class="highlight-python"><div class="highlight"><pre>lmp_machine -sf opt -in in.script
-mpirun -np 4 lmp_machine -sf opt -in in.script
-</pre></div>
-</div>
-<p><strong>Or run with the OPT package by editing an input script:</strong></p>
-<p>Use the <a class="reference internal" href="suffix.html"><em>suffix opt</em></a> command, or you can explicitly add an
-&#8220;opt&#8221; suffix to individual styles in your input script, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/opt 2.5
-</pre></div>
-</div>
-<p><strong>Speed-ups to expect:</strong></p>
-<p>You should see a reduction in the &#8220;Pair time&#8221; value printed at the end
+make machine 
+</PRE>
+<P>If you are using Intel compilers, then the CCFLAGS setting in
+Makefile.machine needs to include "-restrict".
+</P>
+<P><B>Run with the OPT package from the command line:</B>
+</P>
+<P>Use the "-sf opt" <A HREF = "Section_start.html#start_7">command-line switch</A>,
+which will automatically append "opt" to styles that support it.
+</P>
+<PRE>lmp_machine -sf opt -in in.script
+mpirun -np 4 lmp_machine -sf opt -in in.script 
+</PRE>
+<P><B>Or run with the OPT package by editing an input script:</B>
+</P>
+<P>Use the <A HREF = "suffix.html">suffix opt</A> command, or you can explicitly add an
+"opt" suffix to individual styles in your input script, e.g.
+</P>
+<PRE>pair_style lj/cut/opt 2.5 
+</PRE>
+<P><B>Speed-ups to expect:</B>
+</P>
+<P>You should see a reduction in the "Pair time" value printed at the end
 of a run.  On most machines for reasonable problem sizes, it will be a
-5 to 20% savings.</p>
-<p><strong>Guidelines for best performance:</strong></p>
-<p>None.  Just try out an OPT pair style to see how it performs.</p>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>None.</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
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-        };
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+5 to 20% savings.
+</P>
+<P><B>Guidelines for best performance:</B>
+</P>
+<P>None.  Just try out an OPT pair style to see how it performs.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>None.
+</P>
+</HTML>
diff --git a/doc/angle_charmm.html b/doc/angle_charmm.html
index d29673a918..bfac8e0760 100644
--- a/doc/angle_charmm.html
+++ b/doc/angle_charmm.html
@@ -1,264 +1,97 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="angle-style-charmm-command">
-<span id="index-0"></span><h1>angle_style charmm command<a class="headerlink" href="#angle-style-charmm-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="angle-style-charmm-kk-command">
-<h1>angle_style charmm/kk command<a class="headerlink" href="#angle-style-charmm-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="angle-style-charmm-omp-command">
-<h1>angle_style charmm/omp command<a class="headerlink" href="#angle-style-charmm-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style charmm
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style charmm
-angle_coeff 1 300.0 107.0 50.0 3.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>charmm</em> angle style uses the potential</p>
-<img alt="_images/angle_charmm.jpg" class="align-center" src="_images/angle_charmm.jpg" />
-<p>with an additional Urey_Bradley term based on the distance <em>r</em> between
+
+
+<HR>
+
+<H3>angle_style charmm command 
+</H3>
+<H3>angle_style charmm/kk command 
+</H3>
+<H3>angle_style charmm/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>angle_style charmm 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>angle_style charmm
+angle_coeff 1 300.0 107.0 50.0 3.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>charmm</I> angle style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/angle_charmm.jpg">
+</CENTER>
+<P>with an additional Urey_Bradley term based on the distance <I>r</I> between
 the 1st and 3rd atoms in the angle.  K, theta0, Kub, and Rub are
-coefficients defined for each angle type.</p>
-<p>See <a class="reference internal" href="special_bonds.html#mackerell"><span>(MacKerell)</span></a> for a description of the CHARMM force
-field.</p>
-<p>The following coefficients must be defined for each angle type via the
-<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in the example above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li>K (energy/radian^2)</li>
-<li>theta0 (degrees)</li>
-<li>K_ub (energy/distance^2)</li>
-<li>r_ub (distance)</li>
-</ul>
-<p>Theta0 is specified in degrees, but LAMMPS converts it to radians
-internally; hence the units of K are in energy/radian^2.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+coefficients defined for each angle type.
+</P>
+<P>See <A HREF = "#MacKerell">(MacKerell)</A> for a description of the CHARMM force
+field.
+</P>
+<P>The following coefficients must be defined for each angle type via the
+<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI>K (energy/radian^2)
+<LI>theta0 (degrees)
+<LI>K_ub (energy/distance^2)
+<LI>r_ub (distance) 
+</UL>
+<P>Theta0 is specified in degrees, but LAMMPS converts it to radians
+internally; hence the units of K are in energy/radian^2.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This angle style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="mackerell"><strong>(MacKerell)</strong> MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field,
-Fischer, Gao, Guo, Ha, et al, J Phys Chem, 102, 3586 (1998).</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
+<P><B>Restrictions:</B>
+</P>
+<P>This angle style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "angle_coeff.html">angle_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
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+<P><B>(MacKerell)</B> MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field,
+Fischer, Gao, Guo, Ha, et al, J Phys Chem, 102, 3586 (1998).
+</P>
+</HTML>
diff --git a/doc/angle_class2.html b/doc/angle_class2.html
index 87b3c9ac2a..df2f305a9b 100644
--- a/doc/angle_class2.html
+++ b/doc/angle_class2.html
@@ -1,291 +1,126 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="angle-style-class2-command">
-<span id="index-0"></span><h1>angle_style class2 command<a class="headerlink" href="#angle-style-class2-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="angle-style-class2-omp-command">
-<h1>angle_style class2/omp command<a class="headerlink" href="#angle-style-class2-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style class2
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style class2
+
+
+<HR>
+
+<H3>angle_style class2 command 
+</H3>
+<H3>angle_style class2/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>angle_style class2 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>angle_style class2
 angle_coeff * 75.0
 angle_coeff 1 bb 10.5872 1.0119 1.5228
-angle_coeff * ba 3.6551 24.895 1.0119 1.5228
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>class2</em> angle style uses the potential</p>
-<img alt="_images/angle_class2.jpg" class="align-center" src="_images/angle_class2.jpg" />
-<p>where Ea is the angle term, Ebb is a bond-bond term, and Eba is a
+angle_coeff * ba 3.6551 24.895 1.0119 1.5228 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>class2</I> angle style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/angle_class2.jpg">
+</CENTER>
+<P>where Ea is the angle term, Ebb is a bond-bond term, and Eba is a
 bond-angle term.  Theta0 is the equilibrium angle and r1 and r2 are
-the equilibrium bond lengths.</p>
-<p>See <a class="reference internal" href="pair_modify.html#sun"><span>(Sun)</span></a> for a description of the COMPASS class2 force field.</p>
-<p>Coefficients for the Ea, Ebb, and Eba formulas must be defined for
-each angle type via the <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in
+the equilibrium bond lengths.
+</P>
+<P>See <A HREF = "#Sun">(Sun)</A> for a description of the COMPASS class2 force field.
+</P>
+<P>Coefficients for the Ea, Ebb, and Eba formulas must be defined for
+each angle type via the <A HREF = "angle_coeff.html">angle_coeff</A> command as in
 the example above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands.</p>
-<p>These are the 4 coefficients for the Ea formula:</p>
-<ul class="simple">
-<li>theta0 (degrees)</li>
-<li>K2 (energy/radian^2)</li>
-<li>K3 (energy/radian^3)</li>
-<li>K4 (energy/radian^4)</li>
-</ul>
-<p>Theta0 is specified in degrees, but LAMMPS converts it to radians
-internally; hence the units of the various K are in per-radian.</p>
-<p>For the Ebb formula, each line in a <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands.
+</P>
+<P>These are the 4 coefficients for the Ea formula:
+</P>
+<UL><LI>theta0 (degrees)
+<LI>K2 (energy/radian^2)
+<LI>K3 (energy/radian^3)
+<LI>K4 (energy/radian^4) 
+</UL>
+<P>Theta0 is specified in degrees, but LAMMPS converts it to radians
+internally; hence the units of the various K are in per-radian.
+</P>
+<P>For the Ebb formula, each line in a <A HREF = "angle_coeff.html">angle_coeff</A>
 command in the input script lists 4 coefficients, the first of which
-is &#8220;bb&#8221; to indicate they are BondBond coefficients.  In a data file,
-these coefficients should be listed under a &#8220;BondBond Coeffs&#8221; heading
-and you must leave out the &#8220;bb&#8221;, i.e. only list 3 coefficients after
-the angle type.</p>
-<ul class="simple">
-<li>bb</li>
-<li>M (energy/distance^2)</li>
-<li>r1 (distance)</li>
-<li>r2 (distance)</li>
-</ul>
-<p>For the Eba formula, each line in a <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>
+is "bb" to indicate they are BondBond coefficients.  In a data file,
+these coefficients should be listed under a "BondBond Coeffs" heading
+and you must leave out the "bb", i.e. only list 3 coefficients after
+the angle type.
+</P>
+<UL><LI>bb
+<LI>M (energy/distance^2)
+<LI>r1 (distance)
+<LI>r2 (distance) 
+</UL>
+<P>For the Eba formula, each line in a <A HREF = "angle_coeff.html">angle_coeff</A>
 command in the input script lists 5 coefficients, the first of which
-is &#8220;ba&#8221; to indicate they are BondAngle coefficients.  In a data file,
-these coefficients should be listed under a &#8220;BondAngle Coeffs&#8221; heading
-and you must leave out the &#8220;ba&#8221;, i.e. only list 4 coefficients after
-the angle type.</p>
-<ul class="simple">
-<li>ba</li>
-<li>N1 (energy/distance^2)</li>
-<li>N2 (energy/distance^2)</li>
-<li>r1 (distance)</li>
-<li>r2 (distance)</li>
-</ul>
-<p>The theta0 value in the Eba formula is not specified, since it is the
-same value from the Ea formula.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+is "ba" to indicate they are BondAngle coefficients.  In a data file,
+these coefficients should be listed under a "BondAngle Coeffs" heading
+and you must leave out the "ba", i.e. only list 4 coefficients after
+the angle type.
+</P>
+<UL><LI>ba
+<LI>N1 (energy/distance^2)
+<LI>N2 (energy/distance^2)
+<LI>r1 (distance)
+<LI>r2 (distance) 
+</UL>
+<P>The theta0 value in the Eba formula is not specified, since it is the
+same value from the Ea formula.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This angle style can only be used if LAMMPS was built with the CLASS2
-package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
-for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="sun"><strong>(Sun)</strong> Sun, J Phys Chem B 102, 7338-7364 (1998).</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
+<P><B>Restrictions:</B>
+</P>
+<P>This angle style can only be used if LAMMPS was built with the CLASS2
+package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
+for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "angle_coeff.html">angle_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
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+<P><B>(Sun)</B> Sun, J Phys Chem B 102, 7338-7364 (1998).
+</P>
+</HTML>
diff --git a/doc/angle_coeff.html b/doc/angle_coeff.html
index db99de280a..1ae29b5f2c 100644
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@@ -1,279 +1,104 @@
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-  <div class="section" id="angle-coeff-command">
-<span id="index-0"></span><h1>angle_coeff command<a class="headerlink" href="#angle-coeff-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_coeff N args
-</pre></div>
-</div>
-<ul class="simple">
-<li>N = angle type (see asterisk form below)</li>
-<li>args = coefficients for one or more angle types</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_coeff 1 300.0 107.0
+
+
+<HR>
+
+<H3>angle_coeff command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>angle_coeff N args 
+</PRE>
+<UL><LI>N = angle type (see asterisk form below)
+<LI>args = coefficients for one or more angle types 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>angle_coeff 1 300.0 107.0
 angle_coeff * 5.0
-angle_coeff 2*10 5.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Specify the angle force field coefficients for one or more angle types.
+angle_coeff 2*10 5.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Specify the angle force field coefficients for one or more angle types.
 The number and meaning of the coefficients depends on the angle style.
 Angle coefficients can also be set in the data file read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command or in a restart file.</p>
-<p>N can be specified in one of two ways.  An explicit numeric value can
+<A HREF = "read_data.html">read_data</A> command or in a restart file.
+</P>
+<P>N can be specified in one of two ways.  An explicit numeric value can
 be used, as in the 1st example above.  Or a wild-card asterisk can be
 used to set the coefficients for multiple angle types.  This takes the
-form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N = the number of angle types,
+form "*" or "*n" or "n*" or "m*n".  If N = the number of angle types,
 then an asterisk with no numeric values means all types from 1 to N.  A
 leading asterisk means all types from 1 to n (inclusive).  A trailing
 asterisk means all types from n to N (inclusive).  A middle asterisk
-means all types from m to n (inclusive).</p>
-<p>Note that using an angle_coeff command can override a previous setting
+means all types from m to n (inclusive).
+</P>
+<P>Note that using an angle_coeff command can override a previous setting
 for the same angle type.  For example, these commands set the coeffs
-for all angle types, then overwrite the coeffs for just angle type 2:</p>
-<div class="highlight-python"><div class="highlight"><pre>angle_coeff * 200.0 107.0 1.2
-angle_coeff 2 50.0 107.0
-</pre></div>
-</div>
-<p>A line in a data file that specifies angle coefficients uses the exact
+for all angle types, then overwrite the coeffs for just angle type 2:
+</P>
+<PRE>angle_coeff * 200.0 107.0 1.2
+angle_coeff 2 50.0 107.0 
+</PRE>
+<P>A line in a data file that specifies angle coefficients uses the exact
 same format as the arguments of the angle_coeff command in an input
 script, except that wild-card asterisks should not be used since
 coefficients for all N types must be listed in the file.  For example,
-under the &#8220;Angle Coeffs&#8221; section of a data file, the line that
-corresponds to the 1st example above would be listed as</p>
-<div class="highlight-python"><div class="highlight"><pre>1 300.0 107.0
-</pre></div>
-</div>
-<p>The <a class="reference internal" href="angle_class2.html"><em>angle_style class2</em></a> is an exception to this
+under the "Angle Coeffs" section of a data file, the line that
+corresponds to the 1st example above would be listed as
+</P>
+<PRE>1 300.0 107.0 
+</PRE>
+<P>The <A HREF = "angle_class2.html">angle_style class2</A> is an exception to this
 rule, in that an additional argument is used in the input script to
 allow specification of the cross-term coefficients.   See its
-doc page for details.</p>
-<hr class="docutils" />
-<p>Here is an alphabetic list of angle styles defined in LAMMPS.  Click on
+doc page for details.
+</P>
+<HR>
+
+<P>Here is an alphabetic list of angle styles defined in LAMMPS.  Click on
 the style to display the formula it computes and coefficients
-specified by the associated <a class="reference internal" href=""><em>angle_coeff</em></a> command.</p>
-<p>Note that there are also additional angle styles submitted by users
+specified by the associated <A HREF = "angle_coeff.html">angle_coeff</A> command.
+</P>
+<P>Note that there are also additional angle styles submitted by users
 which are included in the LAMMPS distribution.  The list of these with
-links to the individual styles are given in the angle section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
-<ul class="simple">
-<li><a class="reference internal" href="angle_none.html"><em>angle_style none</em></a> - turn off angle interactions</li>
-<li><a class="reference internal" href="angle_hybrid.html"><em>angle_style hybrid</em></a> - define multiple styles of angle interactions</li>
-<li><a class="reference internal" href="angle_charmm.html"><em>angle_style charmm</em></a> - CHARMM angle</li>
-<li><a class="reference internal" href="angle_class2.html"><em>angle_style class2</em></a> - COMPASS (class 2) angle</li>
-<li><a class="reference internal" href="angle_cosine.html"><em>angle_style cosine</em></a> - cosine angle potential</li>
-<li><a class="reference internal" href="angle_cosine_delta.html"><em>angle_style cosine/delta</em></a> - difference of cosines angle potential</li>
-<li><a class="reference internal" href="angle_cosine_periodic.html"><em>angle_style cosine/periodic</em></a> - DREIDING angle</li>
-<li><a class="reference internal" href="angle_cosine_squared.html"><em>angle_style cosine/squared</em></a> - cosine squared angle potential</li>
-<li><a class="reference internal" href="angle_harmonic.html"><em>angle_style harmonic</em></a> - harmonic angle</li>
-<li><a class="reference internal" href="angle_table.html"><em>angle_style table</em></a> - tabulated by angle</li>
-</ul>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command must come after the simulation box is defined by a
-<a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>, or
-<a class="reference internal" href="create_box.html"><em>create_box</em></a> command.</p>
-<p>An angle style must be defined before any angle coefficients are
-set, either in the input script or in a data file.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="angle_style.html"><em>angle_style</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+links to the individual styles are given in the angle section of <A HREF = "Section_commands.html#cmd_5">this
+page</A>.
+</P>
+<UL><LI><A HREF = "angle_none.html">angle_style none</A> - turn off angle interactions
+<LI><A HREF = "angle_hybrid.html">angle_style hybrid</A> - define multiple styles of angle interactions 
+</UL>
+<UL><LI><A HREF = "angle_charmm.html">angle_style charmm</A> - CHARMM angle
+<LI><A HREF = "angle_class2.html">angle_style class2</A> - COMPASS (class 2) angle
+<LI><A HREF = "angle_cosine.html">angle_style cosine</A> - cosine angle potential
+<LI><A HREF = "angle_cosine_delta.html">angle_style cosine/delta</A> - difference of cosines angle potential
+<LI><A HREF = "angle_cosine_periodic.html">angle_style cosine/periodic</A> - DREIDING angle
+<LI><A HREF = "angle_cosine_squared.html">angle_style cosine/squared</A> - cosine squared angle potential
+<LI><A HREF = "angle_harmonic.html">angle_style harmonic</A> - harmonic angle
+<LI><A HREF = "angle_table.html">angle_style table</A> - tabulated by angle 
+</UL>
+<HR>
 
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-      });
-  </script>
-   
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-</body>
-</html>
\ No newline at end of file
+<P><B>Restrictions:</B>
+</P>
+<P>This command must come after the simulation box is defined by a
+<A HREF = "read_data.html">read_data</A>, <A HREF = "read_restart.html">read_restart</A>, or
+<A HREF = "create_box.html">create_box</A> command.
+</P>
+<P>An angle style must be defined before any angle coefficients are
+set, either in the input script or in a data file.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "angle_style.html">angle_style</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/angle_cosine.html b/doc/angle_cosine.html
index a9772a1b78..709444b5ad 100644
--- a/doc/angle_cosine.html
+++ b/doc/angle_cosine.html
@@ -1,249 +1,77 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="angle-style-cosine-command">
-<span id="index-0"></span><h1>angle_style cosine command<a class="headerlink" href="#angle-style-cosine-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="angle-style-cosine-omp-command">
-<h1>angle_style cosine/omp command<a class="headerlink" href="#angle-style-cosine-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style cosine
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style cosine
-angle_coeff * 75.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>cosine</em> angle style uses the potential</p>
-<img alt="_images/angle_cosine.jpg" class="align-center" src="_images/angle_cosine.jpg" />
-<p>where K is defined for each angle type.</p>
-<p>The following coefficients must be defined for each angle type via the
-<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in the example above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li>K (energy)</li>
-</ul>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+
+
+<HR>
+
+<H3>angle_style cosine command 
+</H3>
+<H3>angle_style cosine/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>angle_style cosine 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>angle_style cosine
+angle_coeff * 75.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>cosine</I> angle style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/angle_cosine.jpg">
+</CENTER>
+<P>where K is defined for each angle type.
+</P>
+<P>The following coefficients must be defined for each angle type via the
+<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI>K (energy) 
+</UL>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This angle style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
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+<P><B>Restrictions:</B>
+</P>
+<P>This angle style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "angle_coeff.html">angle_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/angle_cosine_delta.html b/doc/angle_cosine_delta.html
index d0fb41f861..e7ce77ead4 100644
--- a/doc/angle_cosine_delta.html
+++ b/doc/angle_cosine_delta.html
@@ -1,253 +1,83 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="angle-style-cosine-delta-command">
-<span id="index-0"></span><h1>angle_style cosine/delta command<a class="headerlink" href="#angle-style-cosine-delta-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="angle-style-cosine-delta-omp-command">
-<h1>angle_style cosine/delta/omp command<a class="headerlink" href="#angle-style-cosine-delta-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style cosine/delta
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style cosine/delta
-angle_coeff 2*4 75.0 100.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>cosine/delta</em> angle style uses the potential</p>
-<img alt="_images/angle_cosine_delta.jpg" class="align-center" src="_images/angle_cosine_delta.jpg" />
-<p>where theta0 is the equilibrium value of the angle, and K is a
-prefactor.  Note that the usual 1/2 factor is included in K.</p>
-<p>The following coefficients must be defined for each angle type via the
-<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in the example above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li>K (energy)</li>
-<li>theta0 (degrees)</li>
-</ul>
-<p>Theta0 is specified in degrees, but LAMMPS converts it to radians
-internally.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+
+
+<HR>
+
+<H3>angle_style cosine/delta command 
+</H3>
+<H3>angle_style cosine/delta/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>angle_style cosine/delta 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>angle_style cosine/delta
+angle_coeff 2*4 75.0 100.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>cosine/delta</I> angle style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/angle_cosine_delta.jpg">
+</CENTER>
+<P>where theta0 is the equilibrium value of the angle, and K is a
+prefactor.  Note that the usual 1/2 factor is included in K.
+</P>
+<P>The following coefficients must be defined for each angle type via the
+<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI>K (energy)
+<LI>theta0 (degrees) 
+</UL>
+<P>Theta0 is specified in degrees, but LAMMPS converts it to radians
+internally.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This angle style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>, <a class="reference internal" href="angle_cosine_squared.html"><em>angle_style cosine/squared</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
-
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+<P><B>Restrictions:</B>
+</P>
+<P>This angle style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "angle_coeff.html">angle_coeff</A>, <A HREF = "angle_cosine_squared.html">angle_style
+cosine/squared</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/angle_cosine_periodic.html b/doc/angle_cosine_periodic.html
index 68e9112795..58878bb6aa 100644
--- a/doc/angle_cosine_periodic.html
+++ b/doc/angle_cosine_periodic.html
@@ -1,263 +1,97 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-            
-  <div class="section" id="angle-style-cosine-periodic-command">
-<span id="index-0"></span><h1>angle_style cosine/periodic command<a class="headerlink" href="#angle-style-cosine-periodic-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="angle-style-cosine-periodic-omp-command">
-<h1>angle_style cosine/periodic/omp command<a class="headerlink" href="#angle-style-cosine-periodic-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style cosine/periodic
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style cosine/periodic
-angle_coeff * 75.0 1 6
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>cosine/periodic</em> angle style uses the following potential, which
-is commonly used in the <a class="reference internal" href="Section_howto.html#howto-4"><span>DREIDING</span></a> force
-field, particularly for organometallic systems where <em>n</em> = 4 might be
-used for an octahedral complex and <em>n</em> = 3 might be used for a
-trigonal center:</p>
-<img alt="_images/angle_cosine_periodic.jpg" class="align-center" src="_images/angle_cosine_periodic.jpg" />
-<p>where C, B and n are coefficients defined for each angle type.</p>
-<p>See <a class="reference internal" href="special_bonds.html#mayo"><span>(Mayo)</span></a> for a description of the DREIDING force field</p>
-<p>The following coefficients must be defined for each angle type via the
-<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in the example above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li>C (energy)</li>
-<li>B = 1 or -1</li>
-<li>n = 1, 2, 3, 4, 5 or 6 for periodicity</li>
-</ul>
-<p>Note that the prefactor C is specified and not the overall force
+
+
+<HR>
+
+<H3>angle_style cosine/periodic command 
+</H3>
+<H3>angle_style cosine/periodic/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>angle_style cosine/periodic 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>angle_style cosine/periodic
+angle_coeff * 75.0 1 6 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>cosine/periodic</I> angle style uses the following potential, which
+is commonly used in the <A HREF = "Section_howto.html#howto_4">DREIDING</A> force
+field, particularly for organometallic systems where <I>n</I> = 4 might be
+used for an octahedral complex and <I>n</I> = 3 might be used for a
+trigonal center:
+</P>
+<CENTER><IMG SRC = "Eqs/angle_cosine_periodic.jpg">
+</CENTER>
+<P>where C, B and n are coefficients defined for each angle type.
+</P>
+<P>See <A HREF = "#Mayo">(Mayo)</A> for a description of the DREIDING force field
+</P>
+<P>The following coefficients must be defined for each angle type via the
+<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI>C (energy)
+<LI>B = 1 or -1
+<LI>n = 1, 2, 3, 4, 5 or 6 for periodicity 
+</UL>
+<P>Note that the prefactor C is specified and not the overall force
 constant K = C / n^2.  When B = 1, it leads to a minimum for the
 linear geometry.  When B = -1, it leads to a maximum for the linear
-geometry.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+geometry.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This angle style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="mayo"><strong>(Mayo)</strong> Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909
-(1990).</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
+<P><B>Restrictions:</B>
+</P>
+<P>This angle style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "angle_coeff.html">angle_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
-           </div>
-          </div>
-          <footer>
-  
+<A NAME = "Mayo"></A>
 
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-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
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-      <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/jquery-1.11.0.min.js"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
-
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-
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-    <script type="text/javascript" src="_static/js/theme.js"></script>
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-</body>
-</html>
\ No newline at end of file
+<P><B>(Mayo)</B> Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909
+(1990).
+</P>
+</HTML>
diff --git a/doc/angle_cosine_shift.html b/doc/angle_cosine_shift.html
index 0f7a9ae047..a7ecc30ae3 100644
--- a/doc/angle_cosine_shift.html
+++ b/doc/angle_cosine_shift.html
@@ -1,254 +1,81 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="angle-style-cosine-shift-command">
-<span id="index-0"></span><h1>angle_style cosine/shift command<a class="headerlink" href="#angle-style-cosine-shift-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="angle-style-cosine-shift-omp-command">
-<h1>angle_style cosine/shift/omp command<a class="headerlink" href="#angle-style-cosine-shift-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style cosine/shift
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style cosine/shift
-angle_coeff * 10.0 45.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>cosine/shift</em> angle style uses the potential</p>
-<img alt="_images/angle_cosine_shift.jpg" class="align-center" src="_images/angle_cosine_shift.jpg" />
-<p>where theta0 is the equilibrium angle. The potential is bounded
+
+
+<HR>
+
+<H3>angle_style cosine/shift command 
+</H3>
+<H3>angle_style cosine/shift/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>angle_style cosine/shift 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>angle_style cosine/shift
+angle_coeff * 10.0 45.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>cosine/shift</I> angle style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/angle_cosine_shift.jpg">
+</CENTER>
+<P>where theta0 is the equilibrium angle. The potential is bounded
 between -Umin and zero. In the neighborhood of the minimum E=- Umin +
-Umin/4(theta-theta0)^2 hence the spring constant is umin/2.</p>
-<p>The following coefficients must be defined for each angle type via the
-<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in the example above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li>umin (energy)</li>
-<li>theta (angle)</li>
-</ul>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+Umin/4(theta-theta0)^2 hence the spring constant is umin/2.
+</P>
+<P>The following coefficients must be defined for each angle type via the
+<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI>umin (energy)
+<LI>theta (angle) 
+</UL>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This angle style can only be used if LAMMPS was built with the
-USER-MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
-section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>,
-<code class="xref doc docutils literal"><span class="pre">angle_cosineshiftexp</span></code></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
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+<P><B>Restrictions:</B>
+</P>
+<P>This angle style can only be used if LAMMPS was built with the
+USER-MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
+section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "angle_coeff.html">angle_coeff</A>,
+<A HREF = "angle_cosineshiftexp.html">angle_cosineshiftexp</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/angle_cosine_shift_exp.html b/doc/angle_cosine_shift_exp.html
index fd3caf1f3b..14b9e71ede 100644
--- a/doc/angle_cosine_shift_exp.html
+++ b/doc/angle_cosine_shift_exp.html
@@ -1,265 +1,94 @@
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+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="angle-style-cosine-shift-exp-command">
-<span id="index-0"></span><h1>angle_style cosine/shift/exp command<a class="headerlink" href="#angle-style-cosine-shift-exp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="angle-style-cosine-shift-exp-omp-command">
-<h1>angle_style cosine/shift/exp/omp command<a class="headerlink" href="#angle-style-cosine-shift-exp-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style cosine/shift/exp
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style cosine/shift/exp
-angle_coeff * 10.0 45.0 2.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>cosine/shift/exp</em> angle style uses the potential</p>
-<img alt="_images/angle_cosine_shift_exp.jpg" class="align-center" src="_images/angle_cosine_shift_exp.jpg" />
-<p>where Umin, theta, and a are defined for each angle type.</p>
-<p>The potential is bounded between [-Umin:0] and the minimum is
+
+
+<HR>
+
+<H3>angle_style cosine/shift/exp command 
+</H3>
+<H3>angle_style cosine/shift/exp/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>angle_style cosine/shift/exp 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>angle_style cosine/shift/exp
+angle_coeff * 10.0 45.0 2.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>cosine/shift/exp</I> angle style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/angle_cosine_shift_exp.jpg">
+</CENTER>
+<P>where Umin, theta, and a are defined for each angle type.
+</P>
+<P>The potential is bounded between [-Umin:0] and the minimum is
 located at the angle theta0. The a parameter can be both positive or
 negative and is used to control the spring constant at the
-equilibrium.</p>
-<p>The spring constant is given by k = A exp(A) Umin / [2 (Exp(a)-1)].
-For a &gt; 3, k/Umin = a/2 to better than 5% relative error. For negative
+equilibrium.
+</P>
+<P>The spring constant is given by k = A exp(A) Umin / [2 (Exp(a)-1)].
+For a > 3, k/Umin = a/2 to better than 5% relative error. For negative
 values of the a parameter, the spring constant is essentially zero,
 and anharmonic terms takes over. The potential is furthermore well
-behaved in the limit a -&gt; 0, where it has been implemented to linear
-order in a for a &lt; 0.001. In this limit the potential reduces to the
-cosineshifted potential.</p>
-<p>The following coefficients must be defined for each angle type via the
-<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in the example above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li>umin (energy)</li>
-<li>theta (angle)</li>
-<li>A (real number)</li>
-</ul>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+behaved in the limit a -> 0, where it has been implemented to linear
+order in a for a < 0.001. In this limit the potential reduces to the
+cosineshifted potential.
+</P>
+<P>The following coefficients must be defined for each angle type via the
+<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI>umin (energy)
+<LI>theta (angle)
+<LI>A (real number) 
+</UL>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This angle style can only be used if LAMMPS was built with the
-USER-MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
-section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>,
-<code class="xref doc docutils literal"><span class="pre">angle_cosineshift</span></code>,
-<code class="xref doc docutils literal"><span class="pre">dihedral_cosineshift</span></code></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
-
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+<P><B>Restrictions:</B>
+</P>
+<P>This angle style can only be used if LAMMPS was built with the
+USER-MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
+section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "angle_coeff.html">angle_coeff</A>,
+<A HREF = "angle_cosineshift.html">angle_cosineshift</A>,
+<A HREF = "dihedral_cosineshift.html">dihedral_cosineshift</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/angle_cosine_squared.html b/doc/angle_cosine_squared.html
index 7a8d6b3f6e..7f85d3552b 100644
--- a/doc/angle_cosine_squared.html
+++ b/doc/angle_cosine_squared.html
@@ -1,253 +1,82 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="angle-style-cosine-squared-command">
-<span id="index-0"></span><h1>angle_style cosine/squared command<a class="headerlink" href="#angle-style-cosine-squared-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="angle-style-cosine-squared-omp-command">
-<h1>angle_style cosine/squared/omp command<a class="headerlink" href="#angle-style-cosine-squared-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style cosine/squared
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style cosine/squared
-angle_coeff 2*4 75.0 100.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>cosine/squared</em> angle style uses the potential</p>
-<img alt="_images/angle_cosine_squared.jpg" class="align-center" src="_images/angle_cosine_squared.jpg" />
-<p>where theta0 is the equilibrium value of the angle, and K is a
-prefactor.  Note that the usual 1/2 factor is included in K.</p>
-<p>The following coefficients must be defined for each angle type via the
-<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in the example above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li>K (energy)</li>
-<li>theta0 (degrees)</li>
-</ul>
-<p>Theta0 is specified in degrees, but LAMMPS converts it to radians
-internally.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+
+
+<HR>
+
+<H3>angle_style cosine/squared command 
+</H3>
+<H3>angle_style cosine/squared/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>angle_style cosine/squared 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>angle_style cosine/squared
+angle_coeff 2*4 75.0 100.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>cosine/squared</I> angle style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/angle_cosine_squared.jpg">
+</CENTER>
+<P>where theta0 is the equilibrium value of the angle, and K is a
+prefactor.  Note that the usual 1/2 factor is included in K.
+</P>
+<P>The following coefficients must be defined for each angle type via the
+<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI>K (energy)
+<LI>theta0 (degrees) 
+</UL>
+<P>Theta0 is specified in degrees, but LAMMPS converts it to radians
+internally.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This angle style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
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+<P><B>Restrictions:</B>
+</P>
+<P>This angle style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "angle_coeff.html">angle_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/angle_dipole.html b/doc/angle_dipole.html
index 5367f273fc..b9117b3da9 100644
--- a/doc/angle_dipole.html
+++ b/doc/angle_dipole.html
@@ -1,290 +1,130 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="angle-style-dipole-command">
-<span id="index-0"></span><h1>angle_style dipole command<a class="headerlink" href="#angle-style-dipole-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="angle-style-dipole-omp-command">
-<h1>angle_style dipole/omp command<a class="headerlink" href="#angle-style-dipole-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style dipole
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style dipole
-angle_coeff 6 2.1 180.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>dipole</em> angle style is used to control the orientation of a dipolar
-atom within a molecule <a class="reference internal" href="#orsi"><span>(Orsi)</span></a>. Specifically, the <em>dipole</em> angle
-style restrains the orientation of a point dipole mu_j (embedded in atom
-&#8216;j&#8217;) with respect to a reference (bond) vector r_ij = r_i - r_j, where &#8216;i&#8217;
-is another atom of the same molecule (typically, &#8216;i&#8217; and &#8216;j&#8217; are also
-covalently bonded).</p>
-<p>It is convenient to define an angle gamma between the &#8216;free&#8217; vector mu_j
-and the reference (bond) vector r_ij:</p>
-<img alt="_images/angle_dipole_gamma.jpg" class="align-center" src="_images/angle_dipole_gamma.jpg" />
-<p>The <em>dipole</em> angle style uses the potential:</p>
-<img alt="_images/angle_dipole_potential.jpg" class="align-center" src="_images/angle_dipole_potential.jpg" />
-<p>where K is a rigidity constant and gamma0 is an equilibrium (reference)
-angle.</p>
-<p>The torque on the dipole can be obtained by differentiating the
-potential using the &#8216;chain rule&#8217; as in appendix C.3 of
-<a class="reference internal" href="pair_gayberne.html#allen"><span>(Allen)</span></a>:</p>
-<img alt="_images/angle_dipole_torque.jpg" class="align-center" src="_images/angle_dipole_torque.jpg" />
-<p>Example: if gamma0 is set to 0 degrees, the torque generated by
-the potential will tend to align the dipole along the reference
+
+
+<HR>
+
+<H3>angle_style dipole command 
+</H3>
+<H3>angle_style dipole/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>angle_style dipole 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>angle_style dipole
+angle_coeff 6 2.1 180.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>dipole</I> angle style is used to control the orientation of a dipolar
+atom within a molecule <A HREF = "#Orsi">(Orsi)</A>. Specifically, the <I>dipole</I> angle 
+style restrains the orientation of a point dipole mu_j (embedded in atom 
+'j') with respect to a reference (bond) vector r_ij = r_i - r_j, where 'i' 
+is another atom of the same molecule (typically, 'i' and 'j' are also 
+covalently bonded). 
+</P>
+<P>It is convenient to define an angle gamma between the 'free' vector mu_j
+and the reference (bond) vector r_ij:
+</P>
+<CENTER><IMG SRC = "Eqs/angle_dipole_gamma.jpg">
+</CENTER>
+<P>The <I>dipole</I> angle style uses the potential:
+</P>
+<CENTER><IMG SRC = "Eqs/angle_dipole_potential.jpg">
+</CENTER>
+<P>where K is a rigidity constant and gamma0 is an equilibrium (reference)
+angle. 
+</P>
+<P>The torque on the dipole can be obtained by differentiating the 
+potential using the 'chain rule' as in appendix C.3 of 
+<A HREF = "#Allen">(Allen)</A>:
+</P>
+<CENTER><IMG SRC = "Eqs/angle_dipole_torque.jpg">
+</CENTER>
+<P>Example: if gamma0 is set to 0 degrees, the torque generated by
+the potential will tend to align the dipole along the reference 
 direction defined by the (bond) vector r_ij (in other words, mu_j is
-restrained to point towards atom &#8216;i&#8217;).</p>
-<p>Note that the angle dipole potential does not give rise to any force,
-because it does not depend on the distance between i and j (it only
-depends on the angle between mu_j and r_ij).</p>
-<p>The following coefficients must be defined for each angle type via the
-<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in the example above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li>K (energy)</li>
-<li>gamma0 (degrees)</li>
-</ul>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+restrained to point towards atom 'i').
+</P>
+<P>Note that the angle dipole potential does not give rise to any force, 
+because it does not depend on the distance between i and j (it only 
+depends on the angle between mu_j and r_ij).
+</P>
+<P>The following coefficients must be defined for each angle type via the
+<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI>K (energy)
+<LI>gamma0 (degrees) 
+</UL>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-6"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This angle style can only be used if LAMMPS was built with the
-USER-MISC package.  See the <span class="xref std std-ref">Making LAMMPS</span>
-section for more info on packages.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">In the &#8220;Angles&#8221; section of the data file, the atom ID
-&#8216;j&#8217; corresponding to the dipole to restrain must come before the atom
-ID of the reference atom &#8216;i&#8217;. A third atom ID &#8216;k&#8217; must also be
-provided, although &#8216;k&#8217; is just a &#8216;dummy&#8217; atom which can be any atom;
-it may be useful to choose a convention (e.g., &#8216;k&#8217;=&#8217;i&#8217;) and adhere to
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This angle style can only be used if LAMMPS was built with the
+USER-MISC package.  See the <A HREF = "Section_start.html#2_3">Making LAMMPS</A>
+section for more info on packages.
+</P>
+<P>IMPORTANT NOTE: In the "Angles" section of the data file, the atom ID
+'j' corresponding to the dipole to restrain must come before the atom
+ID of the reference atom 'i'. A third atom ID 'k' must also be
+provided, although 'k' is just a 'dummy' atom which can be any atom;
+it may be useful to choose a convention (e.g., 'k'='i') and adhere to
 it.  For example, if ID=1 for the dipolar atom to restrain, and ID=2
-for the reference atom, the corresponding line in the &#8220;Angles&#8221; section
-of the data file would read: X X 1 2 2</p>
-</div>
-<p>The &#8220;newton&#8221; command for intramolecular interactions must be &#8220;on&#8221;
-(which is the default).</p>
-<p>This angle style should not be used with SHAKE.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>, <a class="reference internal" href="angle_hybrid.html"><em>angle_hybrid</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="orsi"><strong>(Orsi)</strong> Orsi &amp; Essex, The ELBA force field for coarse-grain modeling of
-lipid membranes, PloS ONE 6(12): e28637, 2011.</p>
-<p id="allen"><strong>(Allen)</strong> Allen &amp; Tildesley, Computer Simulation of Liquids,
-Clarendon Press, Oxford, 1987.</p>
-</div>
-</div>
+for the reference atom, the corresponding line in the "Angles" section
+of the data file would read: X X 1 2 2
+</P>
+<P>The "newton" command for intramolecular interactions must be "on"
+(which is the default).
+</P>
+<P>This angle style should not be used with SHAKE.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "angle_coeff.html">angle_coeff</A>, <A HREF = "angle_hybrid.html">angle_hybrid</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Orsi"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Orsi)</B> Orsi & Essex, The ELBA force field for coarse-grain modeling of 
+lipid membranes, PloS ONE 6(12): e28637, 2011.
+</P>
+<A NAME = "Allen"></A>
 
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
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-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-  
-
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-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
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\ No newline at end of file
+<P><B>(Allen)</B> Allen & Tildesley, Computer Simulation of Liquids,
+Clarendon Press, Oxford, 1987.
+</P>
+</HTML>
diff --git a/doc/angle_fourier.html b/doc/angle_fourier.html
index cf373ae963..93d1b083de 100644
--- a/doc/angle_fourier.html
+++ b/doc/angle_fourier.html
@@ -1,250 +1,78 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="angle-style-fourier-command">
-<span id="index-0"></span><h1>angle_style fourier command<a class="headerlink" href="#angle-style-fourier-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="angle-style-fourier-omp-command">
-<h1>angle_style fourier/omp command<a class="headerlink" href="#angle-style-fourier-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style fourier
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<p>angle_style fourier
-angle_coeff 75.0 1.0 1.0 1.0</p>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>fourier</em> angle style uses the potential</p>
-<img alt="_images/angle_fourier.jpg" class="align-center" src="_images/angle_fourier.jpg" />
-<p>The following coefficients must be defined for each angle type via the
-<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in the example above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li>K (energy)</li>
-<li>C0 (real)</li>
-<li>C1 (real)</li>
-<li>C2 (real)</li>
-</ul>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+
+
+<HR>
+
+<H3>angle_style fourier command 
+</H3>
+<H3>angle_style fourier/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>angle_style fourier 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<P>angle_style fourier
+angle_coeff 75.0 1.0 1.0 1.0
+</P>
+<P><B>Description:</B>
+</P>
+<P>The <I>fourier</I> angle style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/angle_fourier.jpg">
+</CENTER>
+<P>The following coefficients must be defined for each angle type via the
+<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI>K (energy)
+<LI>C0 (real)
+<LI>C1 (real)
+<LI>C2 (real) 
+</UL>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This angle style can only be used if LAMMPS was built with the
-USER_MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
-section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
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+<P><B>Restrictions:</B>
+</P>
+<P>This angle style can only be used if LAMMPS was built with the
+USER_MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> 
+section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "angle_coeff.html">angle_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/angle_fourier_simple.html b/doc/angle_fourier_simple.html
index 0960846c83..732ee095cc 100644
--- a/doc/angle_fourier_simple.html
+++ b/doc/angle_fourier_simple.html
@@ -1,249 +1,77 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="angle-style-fourier-simple-command">
-<span id="index-0"></span><h1>angle_style fourier/simple command<a class="headerlink" href="#angle-style-fourier-simple-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="angle-style-fourier-simple-omp-command">
-<h1>angle_style fourier/simple/omp command<a class="headerlink" href="#angle-style-fourier-simple-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style fourier/simple
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<p>angle_style fourier/simple
-angle_coeff 100.0 -1.0 1.0</p>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>fourier/simple</em> angle style uses the potential</p>
-<img alt="_images/angle_fourier_simple.jpg" class="align-center" src="_images/angle_fourier_simple.jpg" />
-<p>The following coefficients must be defined for each angle type via the
-<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in the example above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li>K (energy)</li>
-<li>c (real)</li>
-<li>n (real)</li>
-</ul>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+
+
+<HR>
+
+<H3>angle_style fourier/simple command 
+</H3>
+<H3>angle_style fourier/simple/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>angle_style fourier/simple 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<P>angle_style fourier/simple
+angle_coeff 100.0 -1.0 1.0
+</P>
+<P><B>Description:</B>
+</P>
+<P>The <I>fourier/simple</I> angle style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/angle_fourier_simple.jpg">
+</CENTER>
+<P>The following coefficients must be defined for each angle type via the
+<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI>K (energy)
+<LI>c (real)
+<LI>n (real) 
+</UL>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This angle style can only be used if LAMMPS was built with the
-USER_MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
-section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
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+<P><B>Restrictions:</B>
+</P>
+<P>This angle style can only be used if LAMMPS was built with the
+USER_MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> 
+section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "angle_coeff.html">angle_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/angle_harmonic.html b/doc/angle_harmonic.html
index 0a9c1d507a..f5b02202ef 100644
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+++ b/doc/angle_harmonic.html
@@ -1,258 +1,84 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-  <div class="section" id="angle-style-harmonic-command">
-<span id="index-0"></span><h1>angle_style harmonic command<a class="headerlink" href="#angle-style-harmonic-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="angle-style-harmonic-kk-command">
-<h1>angle_style harmonic/kk command<a class="headerlink" href="#angle-style-harmonic-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="angle-style-harmonic-omp-command">
-<h1>angle_style harmonic/omp command<a class="headerlink" href="#angle-style-harmonic-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style harmonic
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style harmonic
-angle_coeff 1 300.0 107.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>harmonic</em> angle style uses the potential</p>
-<img alt="_images/angle_harmonic.jpg" class="align-center" src="_images/angle_harmonic.jpg" />
-<p>where theta0 is the equilibrium value of the angle, and K is a
-prefactor.  Note that the usual 1/2 factor is included in K.</p>
-<p>The following coefficients must be defined for each angle type via the
-<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in the example above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li>K (energy/radian^2)</li>
-<li>theta0 (degrees)</li>
-</ul>
-<p>Theta0 is specified in degrees, but LAMMPS converts it to radians
-internally; hence the units of K are in energy/radian^2.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+
+
+<HR>
+
+<H3>angle_style harmonic command 
+</H3>
+<H3>angle_style harmonic/kk command 
+</H3>
+<H3>angle_style harmonic/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>angle_style harmonic 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>angle_style harmonic
+angle_coeff 1 300.0 107.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>harmonic</I> angle style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/angle_harmonic.jpg">
+</CENTER>
+<P>where theta0 is the equilibrium value of the angle, and K is a
+prefactor.  Note that the usual 1/2 factor is included in K.
+</P>
+<P>The following coefficients must be defined for each angle type via the
+<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI>K (energy/radian^2)
+<LI>theta0 (degrees) 
+</UL>
+<P>Theta0 is specified in degrees, but LAMMPS converts it to radians
+internally; hence the units of K are in energy/radian^2.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-<p>This angle style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
-
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+<P><B>Restrictions:</B> none
+</P>
+<P>This angle style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "angle_coeff.html">angle_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/angle_hybrid.html b/doc/angle_hybrid.html
index 9be62c9f1a..d5e3412fbb 100644
--- a/doc/angle_hybrid.html
+++ b/doc/angle_hybrid.html
@@ -1,274 +1,96 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="angle-style-hybrid-command">
-<span id="index-0"></span><h1>angle_style hybrid command<a class="headerlink" href="#angle-style-hybrid-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style hybrid style1 style2 ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>style1,style2 = list of one or more angle styles</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style hybrid harmonic cosine
+
+
+<HR>
+
+<H3>angle_style hybrid command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>angle_style hybrid style1 style2 ... 
+</PRE>
+<UL><LI>style1,style2 = list of one or more angle styles 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>angle_style hybrid harmonic cosine
 angle_coeff 1 harmonic 80.0 30.0
-angle_coeff 2* cosine 50.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>hybrid</em> style enables the use of multiple angle styles in one
+angle_coeff 2* cosine 50.0  
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>hybrid</I> style enables the use of multiple angle styles in one
 simulation.  An angle style is assigned to each angle type.  For
 example, angles in a polymer flow (of angle type 1) could be computed
-with a <em>harmonic</em> potential and angles in the wall boundary (of angle
-type 2) could be computed with a <em>cosine</em> potential.  The assignment
-of angle type to style is made via the <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>
-command or in the data file.</p>
-<p>In the angle_coeff commands, the name of an angle style must be added
+with a <I>harmonic</I> potential and angles in the wall boundary (of angle
+type 2) could be computed with a <I>cosine</I> potential.  The assignment
+of angle type to style is made via the <A HREF = "angle_coeff.html">angle_coeff</A>
+command or in the data file.
+</P>
+<P>In the angle_coeff commands, the name of an angle style must be added
 after the angle type, with the remaining coefficients being those
 appropriate to that style.  In the example above, the 2 angle_coeff
-commands set angles of angle type 1 to be computed with a <em>harmonic</em>
+commands set angles of angle type 1 to be computed with a <I>harmonic</I>
 potential with coefficients 80.0, 30.0 for K, theta0.  All other angle
-types (2-N) are computed with a <em>cosine</em> potential with coefficient
-50.0 for K.</p>
-<p>If angle coefficients are specified in the data file read via the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command, then the same rule applies.
-E.g. &#8220;harmonic&#8221; or &#8220;cosine&#8221;, must be added after the angle type, for each
-line in the &#8220;Angle Coeffs&#8221; section, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>Angle Coeffs
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>1 harmonic 80.0 30.0
+types (2-N) are computed with a <I>cosine</I> potential with coefficient
+50.0 for K.
+</P>
+<P>If angle coefficients are specified in the data file read via the
+<A HREF = "read_data.html">read_data</A> command, then the same rule applies.
+E.g. "harmonic" or "cosine", must be added after the angle type, for each
+line in the "Angle Coeffs" section, e.g.
+</P>
+<PRE>Angle Coeffs 
+</PRE>
+<PRE>1 harmonic 80.0 30.0
 2 cosine 50.0
-...
-</pre></div>
-</div>
-<p>If <em>class2</em> is one of the angle hybrid styles, the same rule holds for
+... 
+</PRE>
+<P>If <I>class2</I> is one of the angle hybrid styles, the same rule holds for
 specifying additional BondBond (and BondAngle) coefficients either via
-the input script or in the data file.  I.e. <em>class2</em> must be added to
+the input script or in the data file.  I.e. <I>class2</I> must be added to
 each line after the angle type.  For lines in the BondBond (or
 BondAngle) section of the data file for angle types that are not
-<em>class2</em>, you must use an angle style of <em>skip</em> as a placeholder, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>BondBond Coeffs
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>1 skip
+<I>class2</I>, you must use an angle style of <I>skip</I> as a placeholder, e.g.
+</P>
+<PRE>BondBond Coeffs 
+</PRE>
+<PRE>1 skip
 2 class2 3.6512 1.0119 1.0119
-...
-</pre></div>
-</div>
-<p>Note that it is not necessary to use the angle style <em>skip</em> in the
+... 
+</PRE>
+<P>Note that it is not necessary to use the angle style <I>skip</I> in the
 input script, since BondBond (or BondAngle) coefficients need not be
-specified at all for angle types that are not <em>class2</em>.</p>
-<p>An angle style of <em>none</em> with no additional coefficients can be used
+specified at all for angle types that are not <I>class2</I>.
+</P>
+<P>An angle style of <I>none</I> with no additional coefficients can be used
 in place of an angle style, either in a input script angle_coeff
 command or in the data file, if you desire to turn off interactions
-for specific angle types.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This angle style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
-<p>Unlike other angle styles, the hybrid angle style does not store angle
-coefficient info for individual sub-styles in a <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Thus when retarting a simulation from a restart
-file, you need to re-specify angle_coeff commands.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+for specific angle types.
+</P>
+<HR>
 
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\ No newline at end of file
+<P><B>Restrictions:</B>
+</P>
+<P>This angle style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+</P>
+<P>Unlike other angle styles, the hybrid angle style does not store angle
+coefficient info for individual sub-styles in a <A HREF = "restart.html">binary restart
+files</A>.  Thus when retarting a simulation from a restart
+file, you need to re-specify angle_coeff commands.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "angle_coeff.html">angle_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/angle_none.html b/doc/angle_none.html
index 80bb96e150..a589bcc7c2 100644
--- a/doc/angle_none.html
+++ b/doc/angle_none.html
@@ -1,218 +1,34 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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-            <a href="Section_commands.html#comm">Commands</a>
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="angle-style-none-command">
-<span id="index-0"></span><h1>angle_style none command<a class="headerlink" href="#angle-style-none-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style none
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style none
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Using an angle style of none means angle forces are not computed, even
+
+
+<HR>
+
+<H3>angle_style none command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>angle_style none 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>angle_style none 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Using an angle style of none means angle forces are not computed, even
 if triplets of angle atoms were listed in the data file read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-<p><strong>Related commands:</strong> none</p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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-           </div>
-          </div>
-          <footer>
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\ No newline at end of file
+<A HREF = "read_data.html">read_data</A> command.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/angle_quartic.html b/doc/angle_quartic.html
index c2b09b06bc..9618b3d7f8 100644
--- a/doc/angle_quartic.html
+++ b/doc/angle_quartic.html
@@ -1,256 +1,84 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-            
-  <div class="section" id="angle-style-quartic-command">
-<span id="index-0"></span><h1>angle_style quartic command<a class="headerlink" href="#angle-style-quartic-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="angle-style-quartic-omp-command">
-<h1>angle_style quartic/omp command<a class="headerlink" href="#angle-style-quartic-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style quartic
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style quartic
-angle_coeff 1 129.1948 56.8726 -25.9442 -14.2221
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>quartic</em> angle style uses the potential</p>
-<img alt="_images/angle_quartic.jpg" class="align-center" src="_images/angle_quartic.jpg" />
-<p>where theta0 is the equilibrium value of the angle, and K is a
-prefactor.  Note that the usual 1/2 factor is included in K.</p>
-<p>The following coefficients must be defined for each angle type via the
-<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in the example above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li>theta0 (degrees)</li>
-<li>K2 (energy/radian^2)</li>
-<li>K3 (energy/radian^3)</li>
-<li>K4 (energy/radian^4)</li>
-</ul>
-<p>Theta0 is specified in degrees, but LAMMPS converts it to radians
-internally; hence the units of K are in energy/radian^2.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+
+
+<HR>
+
+<H3>angle_style quartic command 
+</H3>
+<H3>angle_style quartic/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>angle_style quartic 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>angle_style quartic
+angle_coeff 1 129.1948 56.8726 -25.9442 -14.2221 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>quartic</I> angle style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/angle_quartic.jpg">
+</CENTER>
+<P>where theta0 is the equilibrium value of the angle, and K is a
+prefactor.  Note that the usual 1/2 factor is included in K.
+</P>
+<P>The following coefficients must be defined for each angle type via the
+<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI>theta0 (degrees)
+<LI>K2 (energy/radian^2)
+<LI>K3 (energy/radian^3)
+<LI>K4 (energy/radian^4) 
+</UL>
+<P>Theta0 is specified in degrees, but LAMMPS converts it to radians
+internally; hence the units of K are in energy/radian^2.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This angle style can only be used if LAMMPS was built with the
-USER_MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
-section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
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-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
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-            HAS_SOURCE:  true
-        };
-    </script>
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\ No newline at end of file
+<P><B>Restrictions:</B>
+</P>
+<P>This angle style can only be used if LAMMPS was built with the
+USER_MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> 
+section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "angle_coeff.html">angle_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/angle_sdk.html b/doc/angle_sdk.html
index a6df98ce5e..fa1b5f37dc 100644
--- a/doc/angle_sdk.html
+++ b/doc/angle_sdk.html
@@ -1,242 +1,64 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="angle-style-sdk-command">
-<span id="index-0"></span><h1>angle_style sdk command<a class="headerlink" href="#angle-style-sdk-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style sdk
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>angle_style sdk/omp
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style sdk
-angle_coeff 1 300.0 107.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>sdk</em> angle style is a combination of the harmonic angle potential,</p>
-<img alt="_images/angle_harmonic.jpg" class="align-center" src="_images/angle_harmonic.jpg" />
-<p>where theta0 is the equilibrium value of the angle and K a prefactor,
-with the <em>repulsive</em> part of the non-bonded <em>lj/sdk</em> pair style
+
+
+<HR>
+
+<H3>angle_style sdk command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>angle_style sdk 
+</PRE>
+<PRE>angle_style sdk/omp 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>angle_style sdk
+angle_coeff 1 300.0 107.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>sdk</I> angle style is a combination of the harmonic angle potential,
+</P>
+<CENTER><IMG SRC = "Eqs/angle_harmonic.jpg">
+</CENTER>
+<P>where theta0 is the equilibrium value of the angle and K a prefactor,
+with the <I>repulsive</I> part of the non-bonded <I>lj/sdk</I> pair style
 between the atoms 1 and 3.  This angle potential is intended for
 coarse grained MD simulations with the CMM parametrization using the
-<a class="reference internal" href="pair_sdk.html"><em>pair_style lj/sdk</em></a>.  Relative to the pair_style
-<em>lj/sdk</em>, however, the energy is shifted by <em>epsilon</em>, to avoid sudden
-jumps.  Note that the usual 1/2 factor is included in K.</p>
-<p>The following coefficients must be defined for each angle type via the
-<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in the example above:</p>
-<ul class="simple">
-<li>K (energy/radian^2)</li>
-<li>theta0 (degrees)</li>
-</ul>
-<p>Theta0 is specified in degrees, but LAMMPS converts it to radians
+<A HREF = "pair_sdk.html">pair_style lj/sdk</A>.  Relative to the pair_style
+<I>lj/sdk</I>, however, the energy is shifted by <I>epsilon</I>, to avoid sudden
+jumps.  Note that the usual 1/2 factor is included in K.
+</P>
+<P>The following coefficients must be defined for each angle type via the
+<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above:
+</P>
+<UL><LI>K (energy/radian^2)
+<LI>theta0 (degrees) 
+</UL>
+<P>Theta0 is specified in degrees, but LAMMPS converts it to radians
 internally; hence the units of K are in energy/radian^2.
-The also required <em>lj/sdk</em> parameters will be extracted automatically
-from the pair_style.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This angle style can only be used if LAMMPS was built with the
-USER-CG-CMM package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>, <a class="reference internal" href="angle_harmonic.html"><em>angle_style harmonic</em></a>, <a class="reference internal" href="pair_sdk.html"><em>pair_style lj/sdk</em></a>,
-<a class="reference internal" href="pair_sdk.html"><em>pair_style lj/sdk/coul/long</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
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+The also required <I>lj/sdk</I> parameters will be extracted automatically
+from the pair_style.
+</P>
+<P><B>Restrictions:</B> 
+</P>
+<P>This angle style can only be used if LAMMPS was built with the
+USER-CG-CMM package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "angle_coeff.html">angle_coeff</A>, <A HREF = "angle_harmonic.html">angle_style
+harmonic</A>, <A HREF = "pair_sdk.html">pair_style lj/sdk</A>,
+<A HREF = "pair_sdk.html">pair_style lj/sdk/coul/long</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/angle_style.html b/doc/angle_style.html
index 9f3c84bce2..97ea5e7d87 100644
--- a/doc/angle_style.html
+++ b/doc/angle_style.html
@@ -1,277 +1,100 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="angle-style-command">
-<span id="index-0"></span><h1>angle_style command<a class="headerlink" href="#angle-style-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style style
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>none</em> or <em>hybrid</em> or <em>charmm</em> or <em>class2</em> or <em>cosine</em> or         <em>cosine/squared</em> or <em>harmonic</em></li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style harmonic
+
+
+<HR>
+
+<H3>angle_style command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>angle_style style 
+</PRE>
+<UL><LI>style = <I>none</I> or <I>hybrid</I> or <I>charmm</I> or <I>class2</I> or <I>cosine</I> or         <I>cosine/squared</I> or <I>harmonic</I> 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>angle_style harmonic
 angle_style charmm
-angle_style hybrid harmonic cosine
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Set the formula(s) LAMMPS uses to compute angle interactions between
+angle_style hybrid harmonic cosine 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Set the formula(s) LAMMPS uses to compute angle interactions between
 triplets of atoms, which remain in force for the duration of the
 simulation.  The list of angle triplets is read in by a
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command
-from a data or restart file.</p>
-<p>Hybrid models where angles are computed using different angle
-potentials can be setup using the <em>hybrid</em> angle style.</p>
-<p>The coefficients associated with a angle style can be specified in a
-data or restart file or via the <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command.</p>
-<p>All angle potentials store their coefficient data in binary restart
-files which means angle_style and <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A> command
+from a data or restart file.
+</P>
+<P>Hybrid models where angles are computed using different angle
+potentials can be setup using the <I>hybrid</I> angle style.
+</P>
+<P>The coefficients associated with a angle style can be specified in a
+data or restart file or via the <A HREF = "angle_coeff.html">angle_coeff</A> command.
+</P>
+<P>All angle potentials store their coefficient data in binary restart
+files which means angle_style and <A HREF = "angle_coeff.html">angle_coeff</A>
 commands do not need to be re-specified in an input script that
-restarts a simulation.  See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+restarts a simulation.  See the <A HREF = "read_restart.html">read_restart</A>
 command for details on how to do this.  The one exception is that
-angle_style <em>hybrid</em> only stores the list of sub-styles in the restart
-file; angle coefficients need to be re-specified.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">When both an angle and pair style is defined, the
-<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command often needs to be used to
+angle_style <I>hybrid</I> only stores the list of sub-styles in the restart
+file; angle coefficients need to be re-specified.
+</P>
+<P>IMPORTANT NOTE: When both an angle and pair style is defined, the
+<A HREF = "special_bonds.html">special_bonds</A> command often needs to be used to
 turn off (or weight) the pairwise interaction that would otherwise
-exist between 3 bonded atoms.</p>
-</div>
-<p>In the formulas listed for each angle style, <em>theta</em> is the angle
-between the 3 atoms in the angle.</p>
-<hr class="docutils" />
-<p>Here is an alphabetic list of angle styles defined in LAMMPS.  Click on
+exist between 3 bonded atoms.
+</P>
+<P>In the formulas listed for each angle style, <I>theta</I> is the angle
+between the 3 atoms in the angle.
+</P>
+<HR>
+
+<P>Here is an alphabetic list of angle styles defined in LAMMPS.  Click on
 the style to display the formula it computes and coefficients
-specified by the associated <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command.</p>
-<p>Note that there are also additional angle styles submitted by users
+specified by the associated <A HREF = "angle_coeff.html">angle_coeff</A> command.
+</P>
+<P>Note that there are also additional angle styles submitted by users
 which are included in the LAMMPS distribution.  The list of these with
-links to the individual styles are given in the angle section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
-<ul class="simple">
-<li><a class="reference internal" href="angle_none.html"><em>angle_style none</em></a> - turn off angle interactions</li>
-<li><a class="reference internal" href="angle_hybrid.html"><em>angle_style hybrid</em></a> - define multiple styles of angle interactions</li>
-<li><a class="reference internal" href="angle_charmm.html"><em>angle_style charmm</em></a> - CHARMM angle</li>
-<li><a class="reference internal" href="angle_class2.html"><em>angle_style class2</em></a> - COMPASS (class 2) angle</li>
-<li><a class="reference internal" href="angle_cosine.html"><em>angle_style cosine</em></a> - cosine angle potential</li>
-<li><a class="reference internal" href="angle_cosine_delta.html"><em>angle_style cosine/delta</em></a> - difference of cosines angle potential</li>
-<li><a class="reference internal" href="angle_cosine_periodic.html"><em>angle_style cosine/periodic</em></a> - DREIDING angle</li>
-<li><a class="reference internal" href="angle_cosine_squared.html"><em>angle_style cosine/squared</em></a> - cosine squared angle potential</li>
-<li><a class="reference internal" href="angle_harmonic.html"><em>angle_style harmonic</em></a> - harmonic angle</li>
-<li><a class="reference internal" href="angle_table.html"><em>angle_style table</em></a> - tabulated by angle</li>
-</ul>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>Angle styles can only be set for atom_styles that allow angles to be
-defined.</p>
-<p>Most angle styles are part of the MOLECULE package.  They are only
-enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.
+links to the individual styles are given in the angle section of <A HREF = "Section_commands.html#cmd_5">this
+page</A>.
+</P>
+<UL><LI><A HREF = "angle_none.html">angle_style none</A> - turn off angle interactions
+<LI><A HREF = "angle_hybrid.html">angle_style hybrid</A> - define multiple styles of angle interactions 
+</UL>
+<UL><LI><A HREF = "angle_charmm.html">angle_style charmm</A> - CHARMM angle
+<LI><A HREF = "angle_class2.html">angle_style class2</A> - COMPASS (class 2) angle
+<LI><A HREF = "angle_cosine.html">angle_style cosine</A> - cosine angle potential
+<LI><A HREF = "angle_cosine_delta.html">angle_style cosine/delta</A> - difference of cosines angle potential
+<LI><A HREF = "angle_cosine_periodic.html">angle_style cosine/periodic</A> - DREIDING angle
+<LI><A HREF = "angle_cosine_squared.html">angle_style cosine/squared</A> - cosine squared angle potential
+<LI><A HREF = "angle_harmonic.html">angle_style harmonic</A> - harmonic angle
+<LI><A HREF = "angle_table.html">angle_style table</A> - tabulated by angle 
+</UL>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>Angle styles can only be set for atom_styles that allow angles to be
+defined.
+</P>
+<P>Most angle styles are part of the MOLECULE package.  They are only
+enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
 The doc pages for individual bond potentials tell if it is part of a
-package.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style none
-</pre></div>
-</div>
-</div>
-</div>
-
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+package.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "angle_coeff.html">angle_coeff</A>
+</P>
+<P><B>Default:</B>
+</P>
+<PRE>angle_style none 
+</PRE>
+</HTML>
diff --git a/doc/angle_table.html b/doc/angle_table.html
index 2b98e033e2..9f136cd2df 100644
--- a/doc/angle_table.html
+++ b/doc/angle_table.html
@@ -1,206 +1,91 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="angle-style-table-command">
-<span id="index-0"></span><h1>angle_style table command<a class="headerlink" href="#angle-style-table-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="angle-style-table-omp-command">
-<h1>angle_style table/omp command<a class="headerlink" href="#angle-style-table-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style table style N
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>linear</em> or <em>spline</em> = method of interpolation</li>
-<li>N = use N values in table</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>angle_style table linear 1000
-angle_coeff 3 file.table ENTRY1
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>table</em> creates interpolation tables of length <em>N</em> from angle
+
+
+<HR>
+
+<H3>angle_style table command 
+</H3>
+<H3>angle_style table/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>angle_style table style N 
+</PRE>
+<UL><LI>style = <I>linear</I> or <I>spline</I> = method of interpolation
+<LI>N = use N values in table 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>angle_style table linear 1000
+angle_coeff 3 file.table ENTRY1 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>table</I> creates interpolation tables of length <I>N</I> from angle
 potential and derivative values listed in a file(s) as a function of
-angle The files are read by the <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>
-command.</p>
-<p>The interpolation tables are created by fitting cubic splines to the
+angle The files are read by the <A HREF = "angle_coeff.html">angle_coeff</A>
+command.
+</P>
+<P>The interpolation tables are created by fitting cubic splines to the
 file values and interpolating energy and derivative values at each of
-<em>N</em> angles.  During a simulation, these tables are used to interpolate
+<I>N</I> angles.  During a simulation, these tables are used to interpolate
 energy and force values on individual atoms as needed.  The
-interpolation is done in one of 2 styles: <em>linear</em> or <em>spline</em>.</p>
-<p>For the <em>linear</em> style, the angle is used to find 2 surrounding table
+interpolation is done in one of 2 styles: <I>linear</I> or <I>spline</I>.
+</P>
+<P>For the <I>linear</I> style, the angle is used to find 2 surrounding table
 values from which an energy or its derivative is computed by linear
-interpolation.</p>
-<p>For the <em>spline</em> style, a cubic spline coefficients are computed and
-stored at each of the <em>N</em> values in the table.  The angle is used to
+interpolation.
+</P>
+<P>For the <I>spline</I> style, a cubic spline coefficients are computed and
+stored at each of the <I>N</I> values in the table.  The angle is used to
 find the appropriate set of coefficients which are used to evaluate a
-cubic polynomial which computes the energy or derivative.</p>
-<p>The following coefficients must be defined for each angle type via the
-<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in the example above.</p>
-<ul class="simple">
-<li>filename</li>
-<li>keyword</li>
-</ul>
-<p>The filename specifies a file containing tabulated energy and
+cubic polynomial which computes the energy or derivative.
+</P>
+<P>The following coefficients must be defined for each angle type via the
+<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above.
+</P>
+<UL><LI>filename
+<LI>keyword 
+</UL>
+<P>The filename specifies a file containing tabulated energy and
 derivative values.  The keyword specifies a section of the file.  The
-format of this file is described below.</p>
-<hr class="docutils" />
-<p>The format of a tabulated file is as follows (without the
-parenthesized comments):</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="c"># Angle potential for harmonic (one or more comment or blank lines)</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>HAM                           (keyword is the first text on line)
+format of this file is described below.
+</P>
+<HR>
+
+<P>The format of a tabulated file is as follows (without the
+parenthesized comments):
+</P>
+<PRE># Angle potential for harmonic (one or more comment or blank lines) 
+</PRE>
+<PRE>HAM                           (keyword is the first text on line)
 N 181 FP 0 0 EQ 90.0          (N, FP, EQ parameters)
                               (blank line)
 N 181 FP 0 0                  (N, FP parameters)
 1 0.0 200.5 2.5               (index, angle, energy, derivative)
 2 1.0 198.0 2.5
 ...
-181 180.0 0.0 0.0
-</pre></div>
-</div>
-<p>A section begins with a non-blank line whose 1st character is not a
-&#8220;#&#8221;; blank lines or lines starting with &#8220;#&#8221; can be used as comments
+181 180.0 0.0 0.0 
+</PRE>
+<P>A section begins with a non-blank line whose 1st character is not a
+"#"; blank lines or lines starting with "#" can be used as comments
 between sections.  The first line begins with a keyword which
 identifies the section.  The line can contain additional text, but the
 initial text must match the argument specified in the
-<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command.  The next line lists (in any
+<A HREF = "angle_coeff.html">angle_coeff</A> command.  The next line lists (in any
 order) one or more parameters for the table.  Each parameter is a
-keyword followed by one or more numeric values.</p>
-<p>The parameter &#8220;N&#8221; is required and its value is the number of table
-entries that follow.  Note that this may be different than the <em>N</em>
-specified in the <a class="reference internal" href="angle_style.html"><em>angle_style table</em></a> command.  Let
-Ntable = <em>N</em> in the angle_style command, and Nfile = &#8220;N&#8221; in the
+keyword followed by one or more numeric values.
+</P>
+<P>The parameter "N" is required and its value is the number of table
+entries that follow.  Note that this may be different than the <I>N</I>
+specified in the <A HREF = "angle_style.html">angle_style table</A> command.  Let
+Ntable = <I>N</I> in the angle_style command, and Nfile = "N" in the
 tabulated file.  What LAMMPS does is a preliminary interpolation by
 creating splines using the Nfile tabulated values as nodal points.  It
 uses these to interpolate as needed to generate energy and derivative
@@ -209,17 +94,21 @@ Ntable are then used as described above, when computing energy and
 force for individual angles and their atoms.  This means that if you
 want the interpolation tables of length Ntable to match exactly what
 is in the tabulated file (with effectively no preliminary
-interpolation), you should set Ntable = Nfile.</p>
-<p>The &#8220;FP&#8221; parameter is optional.  If used, it is followed by two values
+interpolation), you should set Ntable = Nfile.
+</P>
+<P>The "FP" parameter is optional.  If used, it is followed by two values
 fplo and fphi, which are the 2nd derivatives at the innermost and
 outermost angle settings.  These values are needed by the spline
-construction routines.  If not specified by the &#8220;FP&#8221; parameter, they
+construction routines.  If not specified by the "FP" parameter, they
 are estimated (less accurately) by the first two and last two
-derivative values in the table.</p>
-<p>The &#8220;EQ&#8221; parameter is also optional.  If used, it is followed by a the
-equilibrium angle value, which is used, for example, by the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command.  If not used, the equilibrium angle is
-set to 180.0.</p>
-<p>Following a blank line, the next N lines list the tabulated values.
+derivative values in the table.
+</P>
+<P>The "EQ" parameter is also optional.  If used, it is followed by a the
+equilibrium angle value, which is used, for example, by the <A HREF = "fix_shake.html">fix
+shake</A> command.  If not used, the equilibrium angle is
+set to 180.0.
+</P>
+<P>Following a blank line, the next N lines list the tabulated values.
 On each line, the 1st value is the index from 1 to N, the 2nd value is
 the angle value (in degrees), the 3rd value is the energy (in energy
 units), and the 4th is -dE/d(theta) (also in energy units).  The 3rd
@@ -228,100 +117,47 @@ angle.  The last term is the derivative of the energy with respect to
 the angle (in degrees, not radians).  Thus the units of the last term
 are still energy, not force.  The angle values must increase from one
 line to the next.  The angle values must also begin with 0.0 and end
-with 180.0, i.e. span the full range of possible angles.</p>
-<p>Note that one file can contain many sections, each with a tabulated
+with 180.0, i.e. span the full range of possible angles.
+</P>
+<P>Note that one file can contain many sections, each with a tabulated
 potential.  LAMMPS reads the file section by section until it finds
-one that matches the specified keyword.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+one that matches the specified keyword.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This angle style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
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-
-  
-  
-    <script type="text/javascript" src="_static/js/theme.js"></script>
-  
-
-  
-  
-  <script type="text/javascript">
-      jQuery(function () {
-          SphinxRtdTheme.StickyNav.enable();
-      });
-  </script>
-   
-
-</body>
-</html>
\ No newline at end of file
+<P><B>Restrictions:</B>
+</P>
+<P>This angle style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "angle_coeff.html">angle_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/atom_modify.html b/doc/atom_modify.html
index 3feff05e51..7dc0ab5a74 100644
--- a/doc/atom_modify.html
+++ b/doc/atom_modify.html
@@ -1,343 +1,179 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS  
+Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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-            
-  <div class="section" id="atom-modify-command">
-<span id="index-0"></span><h1>atom_modify command<a class="headerlink" href="#atom-modify-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>atom_modify keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>one or more keyword/value pairs may be appended</li>
-<li>keyword = <em>id</em> or <em>map</em> or <em>first</em> or <em>sort</em></li>
-</ul>
-<pre class="literal-block">
-<em>id</em> value = <em>yes</em> or <em>no</em>
-   <em>map</em> value = <em>array</em> or <em>hash</em>
-   <em>first</em> value = group-ID = group whose atoms will appear first in internal atom lists
-   <em>sort</em> values = Nfreq binsize
+
+
+<HR>
+
+<H3>atom_modify command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>atom_modify keyword values ... 
+</PRE>
+<UL><LI>one or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>id</I> or <I>map</I> or <I>first</I> or <I>sort</I> 
+
+<PRE>   <I>id</I> value = <I>yes</I> or <I>no</I>
+   <I>map</I> value = <I>array</I> or <I>hash</I>
+   <I>first</I> value = group-ID = group whose atoms will appear first in internal atom lists
+   <I>sort</I> values = Nfreq binsize
      Nfreq = sort atoms spatially every this many time steps
-     binsize = bin size for spatial sorting (distance units)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>atom_modify map hash
+     binsize = bin size for spatial sorting (distance units) 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>atom_modify map hash
 atom_modify map array sort 10000 2.0
-atom_modify first colloid
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Modify certain attributes of atoms defined and stored within LAMMPS,
-in addition to what is specified by the <a class="reference internal" href="atom_style.html"><em>atom_style</em></a>
-command.  The <em>id</em> and <em>map</em> keywords must be specified before a
-simulation box is defined; other keywords can be specified any time.</p>
-<p>The <em>id</em> keyword determines whether non-zero atom IDs can be assigned
-to each atom.  If the value is <em>yes</em>, which is the default, IDs are
-assigned, whether you use the <a class="reference internal" href="create_atoms.html"><em>create atoms</em></a> or
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands to initialize atoms.  If the value is <em>no</em> the IDs for all
-atoms are assumed to be 0.</p>
-<p>If atom IDs are used, they must all be positive integers.  They should
+atom_modify first colloid 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Modify certain attributes of atoms defined and stored within LAMMPS,
+in addition to what is specified by the <A HREF = "atom_style.html">atom_style</A>
+command.  The <I>id</I> and <I>map</I> keywords must be specified before a
+simulation box is defined; other keywords can be specified any time.
+</P>
+<P>The <I>id</I> keyword determines whether non-zero atom IDs can be assigned
+to each atom.  If the value is <I>yes</I>, which is the default, IDs are
+assigned, whether you use the <A HREF = "create_atoms.html">create atoms</A> or
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands to initialize atoms.  If the value is <I>no</I> the IDs for all
+atoms are assumed to be 0.
+</P>
+<P>If atom IDs are used, they must all be positive integers.  They should
 also be unique, though LAMMPS does not check for this.  Typically they
 should also be consecutively numbered (from 1 to Natoms), though this
-is not required.  Molecular <a class="reference internal" href="atom_style.html"><em>atom styles</em></a> are those
+is not required.  Molecular <A HREF = "atom_style.html">atom styles</A> are those
 that store bond topology information (styles bond, angle, molecular,
 full).  These styles require atom IDs since the IDs are used to encode
 the topology.  Some other LAMMPS commands also require the use of atom
 IDs.  E.g. some many-body pair styles use them to avoid double
-computation of the I-J interaction between two atoms.</p>
-<p>The only reason not to use atom IDs is if you are running an atomic
+computation of the I-J interaction between two atoms.
+</P>
+<P>The only reason not to use atom IDs is if you are running an atomic
 simulation so large that IDs cannot be uniquely assigned.  For a
 default LAMMPS build this limit is 2^31 or about 2 billion atoms.
 However, even in this case, you can use 64-bit atom IDs, allowing 2^63
 or about 9e18 atoms, if you build LAMMPS with the - DLAMMPS_BIGBIG
-switch.  This is described in <a class="reference internal" href="Section_start.html#start-2"><span>Section 2.2</span></a>
+switch.  This is described in <A HREF = "Section_start.html#start_2">Section 2.2</A>
 of the manual.  If atom IDs are not used, they must be specified as 0
-for all atoms, e.g. in a data or restart file.</p>
-<p>The <em>map</em> keyword determines how atom ID lookup is done for molecular
+for all atoms, e.g. in a data or restart file.
+</P>
+<P>The <I>map</I> keyword determines how atom ID lookup is done for molecular
 atom styles.  Lookups are performed by bond (angle, etc) routines in
-LAMMPS to find the local atom index associated with a global atom ID.</p>
-<p>When the <em>array</em> value is used, each processor stores a lookup table
+LAMMPS to find the local atom index associated with a global atom ID.
+</P>
+<P>When the <I>array</I> value is used, each processor stores a lookup table
 of length N, where N is the largest atom ID in the system.  This is a
 fast, simple method for many simulations, but requires too much memory
-for large simulations.  The <em>hash</em> value uses a hash table to perform
-the lookups.  This can be slightly slower than the <em>array</em> method, but
+for large simulations.  The <I>hash</I> value uses a hash table to perform
+the lookups.  This can be slightly slower than the <I>array</I> method, but
 its memory cost is proportional to the number of atoms owned by a
 processor, i.e. N/P when N is the total number of atoms in the system
-and P is the number of processors.</p>
-<p>When this setting is not specified in your input script, LAMMPS
+and P is the number of processors.
+</P>
+<P>When this setting is not specified in your input script, LAMMPS
 creates a map, if one is needed, as an array or hash.  See the
 discussion of default values below for how LAMMPS chooses which kind
 of map to build.  Note that atomic systems do not normally need to
 create a map.  However, even in this case some LAMMPS commands will
 create a map to find atoms (and then destroy it), or require a
-permanent map.  An example of the former is the <a class="reference internal" href="velocity.html"><em>velocity loop all</em></a> command, which uses a map when looping over all
+permanent map.  An example of the former is the <A HREF = "velocity.html">velocity loop
+all</A> command, which uses a map when looping over all
 atoms and insuring the same velocity values are assigned to an atom
-ID, no matter which processor owns it.</p>
-<p>The <em>first</em> keyword allows a <a class="reference internal" href="group.html"><em>group</em></a> to be specified whose
-atoms will be maintained as the first atoms in each processor&#8217;s list
+ID, no matter which processor owns it.
+</P>
+<P>The <I>first</I> keyword allows a <A HREF = "group.html">group</A> to be specified whose
+atoms will be maintained as the first atoms in each processor's list
 of owned atoms.  This in only useful when the specified group is a
 small fraction of all the atoms, and there are other operations LAMMPS
 is performing that will be sped-up significantly by being able to loop
 over the smaller set of atoms.  Otherwise the reordering required by
-this option will be a net slow-down.  The <a class="reference internal" href="neigh_modify.html"><em>neigh_modify include</em></a> and <a class="reference internal" href="comm_modify.html"><em>comm_modify group</em></a>
+this option will be a net slow-down.  The <A HREF = "neigh_modify.html">neigh_modify
+include</A> and <A HREF = "comm_modify.html">comm_modify group</A>
 commands are two examples of commands that require this setting to
-work efficiently.  Several <a class="reference internal" href="fix.html"><em>fixes</em></a>, most notably time
-integration fixes like <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, also take advantage of
+work efficiently.  Several <A HREF = "fix.html">fixes</A>, most notably time
+integration fixes like <A HREF = "fix_nve.html">fix nve</A>, also take advantage of
 this setting if the group they operate on is the group specified by
-this command.  Note that specifying &#8220;all&#8221; as the group-ID effectively
-turns off the <em>first</em> option.</p>
-<p>It is OK to use the <em>first</em> keyword with a group that has not yet been
+this command.  Note that specifying "all" as the group-ID effectively
+turns off the <I>first</I> option.
+</P>
+<P>It is OK to use the <I>first</I> keyword with a group that has not yet been
 defined, e.g. to use the atom_modify first command at the beginning of
 your input script.  LAMMPS does not use the group until a simullation
-is run.</p>
-<p>The <em>sort</em> keyword turns on a spatial sorting or reordering of atoms
-within each processor&#8217;s sub-domain every <em>Nfreq</em> timesteps.  If
-<em>Nfreq</em> is set to 0, then sorting is turned off.  Sorting can improve
+is run.
+</P>
+<P>The <I>sort</I> keyword turns on a spatial sorting or reordering of atoms
+within each processor's sub-domain every <I>Nfreq</I> timesteps.  If
+<I>Nfreq</I> is set to 0, then sorting is turned off.  Sorting can improve
 cache performance and thus speed-up a LAMMPS simulation, as discussed
-in a paper by <a class="reference internal" href="#meloni"><span>(Meloni)</span></a>.  Its efficacy depends on the problem
+in a paper by <A HREF = "#Meloni">(Meloni)</A>.  Its efficacy depends on the problem
 size (atoms/processor), how quickly the system becomes disordered, and
 various other factors.  As a general rule, sorting is typically more
 effective at speeding up simulations of liquids as opposed to solids.
-In tests we have done, the speed-up can range from zero to 3-4x.</p>
-<p>Reordering is peformed every <em>Nfreq</em> timesteps during a dynamics run
+In tests we have done, the speed-up can range from zero to 3-4x.
+</P>
+<P>Reordering is peformed every <I>Nfreq</I> timesteps during a dynamics run
 or iterations during a minimization.  More precisely, reordering
 occurs at the first reneighboring that occurs after the target
 timestep.  The reordering is performed locally by each processor,
-using bins of the specified <em>binsize</em>.  If <em>binsize</em> is set to 0.0,
-then a binsize equal to half the <a class="reference internal" href="neighbor.html"><em>neighbor</em></a> cutoff
+using bins of the specified <I>binsize</I>.  If <I>binsize</I> is set to 0.0,
+then a binsize equal to half the <A HREF = "neighbor.html">neighbor</A> cutoff
 distance (force cutoff plus skin distance) is used, which is a
 reasonable value.  After the atoms have been binned, they are
 reordered so that atoms in the same bin are adjacent to each other in
-the processor&#8217;s 1d list of atoms.</p>
-<p>The goal of this procedure is for atoms to put atoms close to each
-other in the processor&#8217;s one-dimensional list of atoms that are also
+the processor's 1d list of atoms.
+</P>
+<P>The goal of this procedure is for atoms to put atoms close to each
+other in the processor's one-dimensional list of atoms that are also
 near to each other spatially.  This can improve cache performance when
 pairwise intereractions and neighbor lists are computed.  Note that if
 bins are too small, there will be few atoms/bin.  Likewise if bins are
 too large, there will be many atoms/bin.  In both cases, the goal of
-cache locality will be undermined.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Running a simulation with sorting on versus off should
+cache locality will be undermined.
+</P>
+<P>IMPORTANT NOTE: Running a simulation with sorting on versus off should
 not change the simulation results in a statistical sense.  However, a
 different ordering will induce round-off differences, which will lead
 to diverging trajectories over time when comparing two simluations.
 Various commands, particularly those which use random numbers
-(e.g. <a class="reference internal" href="velocity.html"><em>velocity create</em></a>, and <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>), may generate (statistically identical)
+(e.g. <A HREF = "velocity.html">velocity create</A>, and <A HREF = "fix_langevin.html">fix
+langevin</A>), may generate (statistically identical)
 results which depend on the order in which atoms are processed.  The
-order of atoms in a <a class="reference internal" href="dump.html"><em>dump</em></a> file will also typically change
-if sorting is enabled.</p>
-</div>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>The <em>first</em> and <em>sort</em> options cannot be used together.  Since sorting
-is on by default, it will be turned off if the <em>first</em> keyword is
-used with a group-ID that is not &#8220;all&#8221;.</p>
-<p><strong>Related commands:</strong> none</p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>By default, <em>id</em> is yes.  By default, atomic systems (no bond topology
-info) do not use a map.  For molecular systems (with bond topology
-info), a map is used.  The default map style is array if no atom ID is
-larger than 1 million, otherwise the default is hash.  By default, a
-&#8220;first&#8221; group is not defined.  By default, sorting is enabled with a
-frequency of 1000 and a binsize of 0.0, which means the neighbor
-cutoff will be used to set the bin size.</p>
-<hr class="docutils" />
-<p id="meloni"><strong>(Meloni)</strong> Meloni, Rosati and Colombo, J Chem Phys, 126, 121102 (2007).</p>
-</div>
-</div>
+order of atoms in a <A HREF = "dump.html">dump</A> file will also typically change
+if sorting is enabled.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>The <I>first</I> and <I>sort</I> options cannot be used together.  Since sorting
+is on by default, it will be turned off if the <I>first</I> keyword is
+used with a group-ID that is not "all".
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><B>Default:</B>
+</P>
+<P>By default, <I>id</I> is yes.  By default, atomic systems (no bond topology  
+info) do not use a map.  For molecular systems (with bond topology  
+info), a map is used.  The default map style is array if no atom ID is  
+larger than 1 million, otherwise the default is hash.  By default, a  
+"first" group is not defined.  By default, sorting is enabled with a  
+frequency of 1000 and a binsize of 0.0, which means the neighbor  
+cutoff will be used to set the bin size.
+</P>
+<HR>
 
+<A NAME = "Meloni"></A>
 
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\ No newline at end of file
+<P><B>(Meloni)</B> Meloni, Rosati and Colombo, J Chem Phys, 126, 121102 (2007).
+</P>
+</HTML>
diff --git a/doc/atom_style.html b/doc/atom_style.html
index a335d9a186..6c690b135f 100644
--- a/doc/atom_style.html
+++ b/doc/atom_style.html
@@ -1,472 +1,268 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="atom-style-command">
-<span id="index-0"></span><h1>atom_style command<a class="headerlink" href="#atom-style-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>atom_style style args
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>angle</em> or <em>atomic</em> or <em>body</em> or <em>bond</em> or <em>charge</em> or <em>dipole</em> or         <em>electron</em> or <em>ellipsoid</em> or <em>full</em> or <em>line</em> or <em>meso</em> or         <em>molecular</em> or <em>peri</em> or <em>sphere</em> or <em>tri</em> or <em>template</em> or <em>hybrid</em></li>
-</ul>
-<pre class="literal-block">
-args = none for any style except <em>body</em> and <em>hybrid</em>
-  <em>body</em> args = bstyle bstyle-args
+
+
+<HR>
+
+<H3>atom_style command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>atom_style style args 
+</PRE>
+<UL><LI>style = <I>angle</I> or <I>atomic</I> or <I>body</I> or <I>bond</I> or <I>charge</I> or <I>dipole</I> or         <I>electron</I> or <I>ellipsoid</I> or <I>full</I> or <I>line</I> or <I>meso</I> or 	<I>molecular</I> or <I>peri</I> or <I>sphere</I> or <I>tri</I> or <I>template</I> or <I>hybrid</I> 
+
+<PRE>  args = none for any style except <I>body</I> and <I>hybrid</I>
+  <I>body</I> args = bstyle bstyle-args
     bstyle = style of body particles
     bstyle-args = additional arguments specific to the bstyle
-                  see the <a class="reference internal" href="body.html"><em>body</em></a> doc page for details
-  <em>template</em> args = template-ID
-    template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><em>molecule</em></a> command
-  <em>hybrid</em> args = list of one or more sub-styles, each with their args
-</pre>
-<ul class="simple">
-<li>accelerated styles (with same args) = <em>angle/cuda</em> or <em>angle/kk</em> or <em>atomic/cuda</em> or <em>atomic/kk</em> or <em>bond/kk</em> or <em>charge/cuda</em> or <em>charge/kk</em> or <em>full/cuda</em> or <em>full/kk</em> or <em>molecular/kk</em></li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>atom_style atomic
+                  see the <A HREF = "body.html">body</A> doc page for details
+  <I>template</I> args = template-ID
+    template-ID = ID of molecule template specified in a separate <A HREF = "molecule.html">molecule</A> command
+  <I>hybrid</I> args = list of one or more sub-styles, each with their args 
+</PRE>
+<LI>accelerated styles (with same args) = <I>angle/cuda</I> or <I>angle/kk</I> or <I>atomic/cuda</I> or <I>atomic/kk</I> or <I>bond/kk</I> or <I>charge/cuda</I> or <I>charge/kk</I> or <I>full/cuda</I> or <I>full/kk</I> or <I>molecular/kk</I> 
+
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>atom_style atomic
 atom_style bond
 atom_style full
 atom_style full/cuda
 atom_style body nparticle 2 10
 atom_style hybrid charge bond
 atom_style hybrid charge body nparticle 2 5
-atom_style template myMols
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define what style of atoms to use in a simulation.  This determines
+atom_style template myMols 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define what style of atoms to use in a simulation.  This determines
 what attributes are associated with the atoms.  This command must be
-used before a simulation is setup via a <a class="reference internal" href="read_data.html"><em>read_data</em></a>,
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a>, or <a class="reference internal" href="create_box.html"><em>create_box</em></a>
-command.</p>
-<p>Once a style is assigned, it cannot be changed, so use a style general
-enough to encompass all attributes.  E.g. with style <em>bond</em>, angular
+used before a simulation is setup via a <A HREF = "read_data.html">read_data</A>,
+<A HREF = "read_restart.html">read_restart</A>, or <A HREF = "create_box.html">create_box</A>
+command.
+</P>
+<P>Once a style is assigned, it cannot be changed, so use a style general
+enough to encompass all attributes.  E.g. with style <I>bond</I>, angular
 terms cannot be used or added later to the model.  It is OK to use a
-style more general than needed, though it may be slightly inefficient.</p>
-<p>The choice of style affects what quantities are stored by each atom,
+style more general than needed, though it may be slightly inefficient.
+</P>
+<P>The choice of style affects what quantities are stored by each atom,
 what quantities are communicated between processors to enable forces
 to be computed, and what quantities are listed in the data file read
-by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command.</p>
-<p>These are the additional attributes of each style and the typical
+by the <A HREF = "read_data.html">read_data</A> command.
+</P>
+<P>These are the additional attributes of each style and the typical
 kinds of physical systems they are used to model.  All styles store
 coordinates, velocities, atom IDs and types.  See the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>, and
-<a class="reference internal" href="set.html"><em>set</em></a> commands for info on how to set these various
-quantities.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="13%" />
-<col width="50%" />
-<col width="36%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td><em>angle</em></td>
-<td>bonds and angles</td>
-<td>bead-spring polymers with stiffness</td>
-</tr>
-<tr class="row-even"><td><em>atomic</em></td>
-<td>only the default values</td>
-<td>coarse-grain liquids, solids, metals</td>
-</tr>
-<tr class="row-odd"><td><em>body</em></td>
-<td>mass, inertia moments, quaternion, angular momentum</td>
-<td>arbitrary bodies</td>
-</tr>
-<tr class="row-even"><td><em>bond</em></td>
-<td>bonds</td>
-<td>bead-spring polymers</td>
-</tr>
-<tr class="row-odd"><td><em>charge</em></td>
-<td>charge</td>
-<td>atomic system with charges</td>
-</tr>
-<tr class="row-even"><td><em>dipole</em></td>
-<td>charge and dipole moment</td>
-<td>system with dipolar particles</td>
-</tr>
-<tr class="row-odd"><td><em>electron</em></td>
-<td>charge and spin and eradius</td>
-<td>electronic force field</td>
-</tr>
-<tr class="row-even"><td><em>ellipsoid</em></td>
-<td>shape, quaternion, angular momentum</td>
-<td>aspherical particles</td>
-</tr>
-<tr class="row-odd"><td><em>full</em></td>
-<td>molecular + charge</td>
-<td>bio-molecules</td>
-</tr>
-<tr class="row-even"><td><em>line</em></td>
-<td>end points, angular velocity</td>
-<td>rigid bodies</td>
-</tr>
-<tr class="row-odd"><td><em>meso</em></td>
-<td>rho, e, cv</td>
-<td>SPH particles</td>
-</tr>
-<tr class="row-even"><td><em>molecular</em></td>
-<td>bonds, angles, dihedrals, impropers</td>
-<td>uncharged molecules</td>
-</tr>
-<tr class="row-odd"><td><em>peri</em></td>
-<td>mass, volume</td>
-<td>mesocopic Peridynamic models</td>
-</tr>
-<tr class="row-even"><td><em>sphere</em></td>
-<td>diameter, mass, angular velocity</td>
-<td>granular models</td>
-</tr>
-<tr class="row-odd"><td><em>template</em></td>
-<td>template index, template atom</td>
-<td>small molecules with fixed topology</td>
-</tr>
-<tr class="row-even"><td><em>tri</em></td>
-<td>corner points, angular momentum</td>
-<td>rigid bodies</td>
-</tr>
-<tr class="row-odd"><td><em>wavepacket</em></td>
-<td>charge, spin, eradius, etag, cs_re, cs_im</td>
-<td>AWPMD</td>
-</tr>
-</tbody>
-</table>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">It is possible to add some attributes, such as a
-molecule ID, to atom styles that do not have them via the <a class="reference internal" href="fix_property_atom.html"><em>fix property/atom</em></a> command.  This command also
+<A HREF = "read_data.html">read_data</A>, <A HREF = "create_atoms.html">create_atoms</A>, and
+<A HREF = "set.html">set</A> commands for info on how to set these various
+quantities.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD ><I>angle</I> </TD><TD > bonds and angles </TD><TD > bead-spring polymers with stiffness </TD></TR>
+<TR><TD ><I>atomic</I> </TD><TD > only the default values </TD><TD > coarse-grain liquids, solids, metals </TD></TR>
+<TR><TD ><I>body</I> </TD><TD > mass, inertia moments, quaternion, angular momentum </TD><TD > arbitrary bodies </TD></TR>
+<TR><TD ><I>bond</I> </TD><TD > bonds </TD><TD > bead-spring polymers </TD></TR>
+<TR><TD ><I>charge</I> </TD><TD > charge </TD><TD > atomic system with charges </TD></TR>
+<TR><TD ><I>dipole</I> </TD><TD > charge and dipole moment </TD><TD > system with dipolar particles </TD></TR>
+<TR><TD ><I>electron</I> </TD><TD > charge and spin and eradius </TD><TD > electronic force field </TD></TR>
+<TR><TD ><I>ellipsoid</I> </TD><TD > shape, quaternion, angular momentum </TD><TD > aspherical particles </TD></TR>
+<TR><TD ><I>full</I> </TD><TD > molecular + charge </TD><TD > bio-molecules </TD></TR>
+<TR><TD ><I>line</I> </TD><TD > end points, angular velocity </TD><TD > rigid bodies </TD></TR>
+<TR><TD ><I>meso</I> </TD><TD > rho, e, cv </TD><TD > SPH particles </TD></TR>
+<TR><TD ><I>molecular</I> </TD><TD > bonds, angles, dihedrals, impropers </TD><TD > uncharged molecules </TD></TR>
+<TR><TD ><I>peri</I> </TD><TD > mass, volume </TD><TD > mesocopic Peridynamic models </TD></TR>
+<TR><TD ><I>sphere</I> </TD><TD > diameter, mass, angular velocity </TD><TD > granular models </TD></TR>
+<TR><TD ><I>template</I> </TD><TD > template index, template atom </TD><TD > small molecules with fixed topology </TD></TR>
+<TR><TD ><I>tri</I> </TD><TD > corner points, angular momentum </TD><TD > rigid bodies </TD></TR>
+<TR><TD ><I>wavepacket</I> </TD><TD > charge, spin, eradius, etag, cs_re, cs_im </TD><TD > AWPMD 
+</TD></TR></TABLE></DIV>
+
+<P>IMPORTANT NOTE: It is possible to add some attributes, such as a
+molecule ID, to atom styles that do not have them via the <A HREF = "fix_property_atom.html">fix
+property/atom</A> command.  This command also
 allows new custom attributes consisting of extra integer or
-floating-point values to be added to atoms.  See the <a class="reference internal" href="fix_property_atom.html"><em>fix property/atom</em></a> doc page for examples of cases
+floating-point values to be added to atoms.  See the <A HREF = "fix_property_atom.html">fix
+property/atom</A> doc page for examples of cases
 where this is useful and details on how to initialize, access, and
-output the custom values.</p>
-</div>
-<p>All of the above styles define point particles, except the <em>sphere</em>,
-<em>ellipsoid</em>, <em>electron</em>, <em>peri</em>, <em>wavepacket</em>, <em>line</em>, <em>tri</em>, and
-<em>body</em> styles, which define finite-size particles.  See <a class="reference internal" href="Section_howto.html#howto-14"><span>Section_howto 14</span></a> for an overview of using finite-size
-particle models with LAMMPS.</p>
-<p>All of the point-particle styles assign mass to particles on a
-per-type basis, using the <a class="reference internal" href="mass.html"><em>mass</em></a> command, The finite-size
+output the custom values.
+</P>
+<P>All of the above styles define point particles, except the <I>sphere</I>,
+<I>ellipsoid</I>, <I>electron</I>, <I>peri</I>, <I>wavepacket</I>, <I>line</I>, <I>tri</I>, and
+<I>body</I> styles, which define finite-size particles.  See <A HREF = "Section_howto.html#howto_14">Section_howto
+14</A> for an overview of using finite-size
+particle models with LAMMPS.
+</P>
+<P>All of the point-particle styles assign mass to particles on a
+per-type basis, using the <A HREF = "mass.html">mass</A> command, The finite-size
 particle styles assign mass to individual particles on a per-particle
-basis.</p>
-<p>For the <em>sphere</em> style, the particles are spheres and each stores a
-per-particle diameter and mass.  If the diameter &gt; 0.0, the particle
+basis.
+</P>
+<P>For the <I>sphere</I> style, the particles are spheres and each stores a
+per-particle diameter and mass.  If the diameter > 0.0, the particle
 is a finite-size sphere.  If the diameter = 0.0, it is a point
-particle.</p>
-<p>For the <em>ellipsoid</em> style, the particles are ellipsoids and each
+particle.
+</P>
+<P>For the <I>ellipsoid</I> style, the particles are ellipsoids and each
 stores a flag which indicates whether it is a finite-size ellipsoid or
 a point particle.  If it is an ellipsoid, it also stores a shape
 vector with the 3 diamters of the ellipsoid and a quaternion 4-vector
-with its orientation.</p>
-<p>For the <em>electron</em> style, the particles representing electrons are 3d
+with its orientation.
+</P>
+<P>For the <I>electron</I> style, the particles representing electrons are 3d
 Gaussians with a specified position and bandwidth or uncertainty in
-position, which is represented by the eradius = electron size.</p>
-<p>For the <em>peri</em> style, the particles are spherical and each stores a
-per-particle mass and volume.</p>
-<p>The <em>meso</em> style is for smoothed particle hydrodynamics (SPH)
+position, which is represented by the eradius = electron size.
+</P>
+<P>For the <I>peri</I> style, the particles are spherical and each stores a
+per-particle mass and volume.
+</P>
+<P>The <I>meso</I> style is for smoothed particle hydrodynamics (SPH)
 particles which store a density (rho), energy (e), and heat capacity
-(cv).</p>
-<p>The <em>wavepacket</em> style is similar to <em>electron</em>, but the electrons may
+(cv).
+</P>
+<P>The <I>wavepacket</I> style is similar to <I>electron</I>, but the electrons may
 consist of several Gaussian wave packets, summed up with coefficients
 cs= (cs_re,cs_im).  Each of the wave packets is treated as a separate
 particle in LAMMPS, wave packets belonging to the same electron must
-have identical <em>etag</em> values.</p>
-<p>For the <em>line</em> style, the particles are idealized line segments and
+have identical <I>etag</I> values.
+</P>
+<P>For the <I>line</I> style, the particles are idealized line segments and
 each stores a per-particle mass and length and orientation (i.e. the
-end points of the line segment).</p>
-<p>For the <em>tri</em> style, the particles are planar triangles and each
+end points of the line segment).
+</P>
+<P>For the <I>tri</I> style, the particles are planar triangles and each
 stores a per-particle mass and size and orientation (i.e. the corner
-points of the triangle).</p>
-<p>The <em>template</em> style allows molecular topolgy (bonds,angles,etc) to be
-defined via a molecule template using the <a class="reference external" href="molecule.txt">molecule</a>
+points of the triangle).
+</P>
+<P>The <I>template</I> style allows molecular topolgy (bonds,angles,etc) to be
+defined via a molecule template using the <A HREF = "molecule.txt">molecule</A>
 command.  The template stores one or more molecules with a single copy
 of the topology info (bonds,angles,etc) of each.  Individual atoms
 only store a template index and template atom to identify which
 molecule and which atom-within-the-molecule they represent.  Using the
-<em>template</em> style instead of the <em>bond</em>, <em>angle</em>, <em>molecular</em> styles
+<I>template</I> style instead of the <I>bond</I>, <I>angle</I>, <I>molecular</I> styles
 can save memory for systems comprised of a large number of small
 molecules, all of a single type (or small number of types).  See the
-paper by Grime and Voth, in <a class="reference internal" href="#grime"><span>(Grime)</span></a>, for examples of how this
-can be advantageous for large-scale coarse-grained systems.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">When using the <em>template</em> style with a <a class="reference internal" href="molecule.html"><em>molecule template</em></a> that contains multiple molecules, you should
+paper by Grime and Voth, in <A HREF = "#Grime">(Grime)</A>, for examples of how this
+can be advantageous for large-scale coarse-grained systems.
+</P>
+<P>IMPORTANT NOTE: When using the <I>template</I> style with a <A HREF = "molecule.html">molecule
+template</A> that contains multiple molecules, you should
 insure the atom types, bond types, angle_types, etc in all the
 molecules are consistent.  E.g. if one molecule represents H2O and
 another CO2, then you probably do not want each molecule file to
 define 2 atom types and a single bond type, because they will conflict
 with each other when a mixture system of H2O and CO2 molecules is
-defined, e.g. by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command.  Rather the
+defined, e.g. by the <A HREF = "read_data.html">read_data</A> command.  Rather the
 H2O molecule should define atom types 1 and 2, and bond type 1.  And
 the CO2 molecule should define atom types 3 and 4 (or atom types 3 and
-2 if a single oxygen type is desired), and bond type 2.</p>
-</div>
-<p>For the <em>body</em> style, the particles are arbitrary bodies with internal
-attributes defined by the &#8220;style&#8221; of the bodies, which is specified by
-the <em>bstyle</em> argument.  Body particles can represent complex entities,
+2 if a single oxygen type is desired), and bond type 2.
+</P>
+<P>For the <I>body</I> style, the particles are arbitrary bodies with internal
+attributes defined by the "style" of the bodies, which is specified by
+the <I>bstyle</I> argument.  Body particles can represent complex entities,
 such as surface meshes of discrete points, collections of
-sub-particles, deformable objects, etc.</p>
-<p>The <a class="reference internal" href="body.html"><em>body</em></a> doc page descibes the body styles LAMMPS
+sub-particles, deformable objects, etc.  
+</P>
+<P>The <A HREF = "body.html">body</A> doc page descibes the body styles LAMMPS
 currently supports, and provides more details as to the kind of body
 particles they represent.  For all styles, each body particle stores
 moments of inertia and a quaternion 4-vector, so that its orientation
-and position can be time integrated due to forces and torques.</p>
-<p>Note that there may be additional arguments required along with the
-<em>bstyle</em> specification, in the atom_style body command.  These
-arguments are described in the <a class="reference internal" href="body.html"><em>body</em></a> doc page.</p>
-<hr class="docutils" />
-<p>Typically, simulations require only a single (non-hybrid) atom style.
+and position can be time integrated due to forces and torques.
+</P>
+<P>Note that there may be additional arguments required along with the
+<I>bstyle</I> specification, in the atom_style body command.  These
+arguments are described in the <A HREF = "body.html">body</A> doc page.
+</P>
+<HR>
+
+<P>Typically, simulations require only a single (non-hybrid) atom style.
 If some atoms in the simulation do not have all the properties defined
 by a particular style, use the simplest style that defines all the
 needed properties by any atom.  For example, if some atoms in a
-simulation are charged, but others are not, use the <em>charge</em> style.
-If some atoms have bonds, but others do not, use the <em>bond</em> style.</p>
-<p>The only scenario where the <em>hybrid</em> style is needed is if there is no
+simulation are charged, but others are not, use the <I>charge</I> style.
+If some atoms have bonds, but others do not, use the <I>bond</I> style.
+</P>
+<P>The only scenario where the <I>hybrid</I> style is needed is if there is no
 single style which defines all needed properties of all atoms.  For
 example, if you want dipolar particles which will rotate due to
-torque, you would need to use &#8220;atom_style hybrid sphere dipole&#8221;.  When
+torque, you would need to use "atom_style hybrid sphere dipole".  When
 a hybrid style is used, atoms store and communicate the union of all
-quantities implied by the individual styles.</p>
-<p>When using the <em>hybrid</em> style, you cannot combine the <em>template</em> style
+quantities implied by the individual styles.
+</P>
+<P>When using the <I>hybrid</I> style, you cannot combine the <I>template</I> style
 with another molecular style that stores bond,angle,etc info on a
-per-atom basis.</p>
-<p>LAMMPS can be extended with new atom styles as well as new body
-styles; see <a class="reference internal" href="Section_modify.html"><em>this section</em></a>.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em> or <em>kk</em> suffix are functionally the same as the
+per-atom basis.
+</P>
+<P>LAMMPS can be extended with new atom styles as well as new body
+styles; see <A HREF = "Section_modify.html">this section</A>.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I> or <I>kk</I> suffix are functionally the same as the
 corresponding style without the suffix.  They have been optimized to
 run faster, depending on your available hardware, as discussed in
-<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.  The
+<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.  The
 accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.</p>
-<p>Note that other acceleration packages in LAMMPS, specifically the GPU,
+results, except for round-off and precision issues.
+</P>
+<P>Note that other acceleration packages in LAMMPS, specifically the GPU,
 USER-INTEL, USER-OMP, and OPT packages do not use accelerated atom
-styles.</p>
-<p>The accelerated styles are part of the USER-CUDA and KOKKOS packages
+styles.
+</P>
+<P>The accelerated styles are part of the USER-CUDA and KOKKOS packages
 respectively.  They are only enabled if LAMMPS was built with those
-packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
-for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command cannot be used after the simulation box is defined by a
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="create_box.html"><em>create_box</em></a> command.</p>
-<p>The <em>angle</em>, <em>bond</em>, <em>full</em>, <em>molecular</em>, and <em>template</em> styles are
-part of the MOLECULE package.  The <em>line</em> and <em>tri</em> styles are part
-of the ASPHERE pacakge.  The <em>body</em> style is part of the BODY package.
-The <em>dipole</em> style is part of the DIPOLE package.  The <em>peri</em> style is
-part of the PERI package for Peridynamics.  The <em>electron</em> style is
-part of the USER-EFF package for <a class="reference internal" href="pair_eff.html"><em>electronic force fields</em></a>.  The <em>meso</em> style is part of the USER-SPH
-package for smoothed particle hydrodyanmics (SPH).  See <a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</a> to using SPH in LAMMPS.  The
-<em>wavepacket</em> style is part of the USER-AWPMD package for the
-<a class="reference internal" href="pair_awpmd.html"><em>antisymmetrized wave packet MD method</em></a>.  They are
-only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="pair_style.html"><em>pair_style</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>atom_style atomic</p>
-<hr class="docutils" />
-<p id="grime"><strong>(Grime)</strong> Grime and Voth, to appear in J Chem Theory &amp; Computation
-(2014).</p>
-</div>
-</div>
+packages.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
+for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This command cannot be used after the simulation box is defined by a
+<A HREF = "read_data.html">read_data</A> or <A HREF = "create_box.html">create_box</A> command.
+</P>
+<P>The <I>angle</I>, <I>bond</I>, <I>full</I>, <I>molecular</I>, and <I>template</I> styles are
+part of the MOLECULE package.  The <I>line</I> and <I>tri</I> styles are part
+of the ASPHERE pacakge.  The <I>body</I> style is part of the BODY package.
+The <I>dipole</I> style is part of the DIPOLE package.  The <I>peri</I> style is
+part of the PERI package for Peridynamics.  The <I>electron</I> style is
+part of the USER-EFF package for <A HREF = "pair_eff.html">electronic force
+fields</A>.  The <I>meso</I> style is part of the USER-SPH
+package for smoothed particle hydrodyanmics (SPH).  See <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">this PDF
+guide</A> to using SPH in LAMMPS.  The
+<I>wavepacket</I> style is part of the USER-AWPMD package for the
+<A HREF = "pair_awpmd.html">antisymmetrized wave packet MD method</A>.  They are
+only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "read_data.html">read_data</A>, <A HREF = "pair_style.html">pair_style</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>atom_style atomic
+</P>
+<HR>
 
+<A NAME = "Grime"></A>
 
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
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-    <p>
-        &copy; Copyright .
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\ No newline at end of file
+<P><B>(Grime)</B> Grime and Voth, to appear in J Chem Theory & Computation
+(2014).
+</P>
+</HTML>
diff --git a/doc/balance.html b/doc/balance.html
index 7899e7a6ab..39acba35ea 100644
--- a/doc/balance.html
+++ b/doc/balance.html
@@ -1,246 +1,130 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="balance-command">
-<span id="index-0"></span><h1>balance command<a class="headerlink" href="#balance-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>balance thresh style args ... keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>thresh = imbalance threshhold that must be exceeded to perform a re-balance</li>
-<li>one style/arg pair can be used (or multiple for <em>x</em>,*y*,*z*)</li>
-<li>style = <em>x</em> or <em>y</em> or <em>z</em> or <em>shift</em> or <em>rcb</em></li>
-</ul>
-<pre class="literal-block">
-<em>x</em> args = <em>uniform</em> or Px-1 numbers between 0 and 1
-    <em>uniform</em> = evenly spaced cuts between processors in x dimension
+
+
+<HR>
+
+<H3>balance command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>balance thresh style args ... keyword value ... 
+</PRE>
+<UL><LI>thresh = imbalance threshhold that must be exceeded to perform a re-balance 
+
+<LI>one style/arg pair can be used (or multiple for <I>x</I>,<I>y</I>,<I>z</I>) 
+
+<LI>style = <I>x</I> or <I>y</I> or <I>z</I> or <I>shift</I> or <I>rcb</I> 
+
+<PRE>  <I>x</I> args = <I>uniform</I> or Px-1 numbers between 0 and 1
+    <I>uniform</I> = evenly spaced cuts between processors in x dimension
     numbers = Px-1 ascending values between 0 and 1, Px - # of processors in x dimension
-    <em>x</em> can be specified together with <em>y</em> or <em>z</em>
-  <em>y</em> args = <em>uniform</em> or Py-1 numbers between 0 and 1
-    <em>uniform</em> = evenly spaced cuts between processors in y dimension
+    <I>x</I> can be specified together with <I>y</I> or <I>z</I>
+  <I>y</I> args = <I>uniform</I> or Py-1 numbers between 0 and 1
+    <I>uniform</I> = evenly spaced cuts between processors in y dimension
     numbers = Py-1 ascending values between 0 and 1, Py - # of processors in y dimension
-    <em>y</em> can be specified together with <em>x</em> or <em>z</em>
-  <em>z</em> args = <em>uniform</em> or Pz-1 numbers between 0 and 1
-    <em>uniform</em> = evenly spaced cuts between processors in z dimension
+    <I>y</I> can be specified together with <I>x</I> or <I>z</I>
+  <I>z</I> args = <I>uniform</I> or Pz-1 numbers between 0 and 1
+    <I>uniform</I> = evenly spaced cuts between processors in z dimension
     numbers = Pz-1 ascending values between 0 and 1, Pz - # of processors in z dimension
-    <em>z</em> can be specified together with <em>x</em> or <em>y</em>
-  <em>shift</em> args = dimstr Niter stopthresh
-    dimstr = sequence of letters containing &quot;x&quot; or &quot;y&quot; or &quot;z&quot;, each not more than once
+    <I>z</I> can be specified together with <I>x</I> or <I>y</I>
+  <I>shift</I> args = dimstr Niter stopthresh
+    dimstr = sequence of letters containing "x" or "y" or "z", each not more than once
     Niter = # of times to iterate within each dimension of dimstr sequence
     stopthresh = stop balancing when this imbalance threshhold is reached
-  <em>rcb</em> args = none
-</pre>
-<ul class="simple">
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>out</em></li>
-</ul>
-<pre class="literal-block">
-<em>out</em> value = filename
-    filename = write each processor's sub-domain to a file
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>balance 0.9 x uniform y 0.4 0.5 0.6
+  <I>rcb</I> args = none 
+</PRE>
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>out</I> 
+
+<PRE>  <I>out</I> value = filename
+    filename = write each processor's sub-domain to a file 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>balance 0.9 x uniform y 0.4 0.5 0.6
 balance 1.2 shift xz 5 1.1
 balance 1.0 shift xz 5 1.1
 balance 1.1 rcb
-balance 1.0 shift x 20 1.0 out tmp.balance
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command adjusts the size and shape of processor sub-domains
+balance 1.0 shift x 20 1.0 out tmp.balance 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This command adjusts the size and shape of processor sub-domains
 within the simulation box, to attempt to balance the number of
 particles and thus the computational cost (load) evenly across
-processors.  The load balancing is &#8220;static&#8221; in the sense that this
+processors.  The load balancing is "static" in the sense that this
 command performs the balancing once, before or between simulations.
 The processor sub-domains will then remain static during the
-subsequent run.  To perform &#8220;dynamic&#8221; balancing, see the <a class="reference internal" href="fix_balance.html"><em>fix balance</em></a> command, which can adjust processor
-sub-domain sizes and shapes on-the-fly during a <a class="reference internal" href="run.html"><em>run</em></a>.</p>
-<p>Load-balancing is typically only useful if the particles in the
+subsequent run.  To perform "dynamic" balancing, see the <A HREF = "fix_balance.html">fix
+balance</A> command, which can adjust processor
+sub-domain sizes and shapes on-the-fly during a <A HREF = "run.html">run</A>.
+</P>
+<P>Load-balancing is typically only useful if the particles in the
 simulation box have a spatially-varying density distribution.  E.g. a
 model of a vapor/liquid interface, or a solid with an irregular-shaped
 geometry containing void regions.  In this case, the LAMMPS default of
 dividing the simulation box volume into a regular-spaced grid of 3d
 bricks, with one equal-volume sub-domain per procesor, may assign very
 different numbers of particles per processor.  This can lead to poor
-performance when the simulation is run in parallel.</p>
-<p>Note that the <a class="reference internal" href="processors.html"><em>processors</em></a> command allows some control
+performance when the simulation is run in parallel.
+</P>
+<P>Note that the <A HREF = "processors.html">processors</A> command allows some control
 over how the box volume is split across processors.  Specifically, for
 a Px by Py by Pz grid of processors, it allows choice of Px, Py, and
 Pz, subject to the constraint that Px * Py * Pz = P, the total number
 of processors.  This is sufficient to achieve good load-balance for
 some problems on some processor counts.  However, all the processor
-sub-domains will still have the same shape and same volume.</p>
-<p>The requested load-balancing operation is only performed if the
-current &#8220;imbalance factor&#8221; in particles owned by each processor
-exceeds the specified <em>thresh</em> parameter.  The imbalance factor is
+sub-domains will still have the same shape and same volume.
+</P>
+<P>The requested load-balancing operation is only performed if the
+current "imbalance factor" in particles owned by each processor
+exceeds the specified <I>thresh</I> parameter.  The imbalance factor is
 defined as the maximum number of particles owned by any processor,
 divided by the average number of particles per processor.  Thus an
-imbalance factor of 1.0 is perfect balance.</p>
-<p>As an example, for 10000 particles running on 10 processors, if the
+imbalance factor of 1.0 is perfect balance.
+</P>
+<P>As an example, for 10000 particles running on 10 processors, if the
 most heavily loaded processor has 1200 particles, then the factor is
 1.2, meaning there is a 20% imbalance.  Note that a re-balance can be
 forced even if the current balance is perfect (1.0) be specifying a
-<em>thresh</em> &lt; 1.0.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Balancing is performed even if the imbalance factor
-does not exceed the <em>thresh</em> parameter if a &#8220;grid&#8221; style is specified
-when the current partitioning is &#8220;tiled&#8221;.  The meaning of &#8220;grid&#8221; vs
-&#8220;tiled&#8221; is explained below.  This is to allow forcing of the
-partitioning to &#8220;grid&#8221; so that the <a class="reference internal" href="comm_style.html"><em>comm_style brick</em></a>
-command can then be used to replace a current <a class="reference internal" href="comm_style.html"><em>comm_style tiled</em></a> setting.</p>
-</div>
-<p>When the balance command completes, it prints statistics about the
+<I>thresh</I> < 1.0.
+</P>
+<P>IMPORTANT NOTE: Balancing is performed even if the imbalance factor
+does not exceed the <I>thresh</I> parameter if a "grid" style is specified
+when the current partitioning is "tiled".  The meaning of "grid" vs
+"tiled" is explained below.  This is to allow forcing of the
+partitioning to "grid" so that the <A HREF = "comm_style.html">comm_style brick</A>
+command can then be used to replace a current <A HREF = "comm_style.html">comm_style
+tiled</A> setting.
+</P>
+<P>When the balance command completes, it prints statistics about the
 result, including the change in the imbalance factor and the change in
-the maximum number of particles on any processor.  For &#8220;grid&#8221; methods
+the maximum number of particles on any processor.  For "grid" methods
 (defined below) that create a logical 3d grid of processors, the
 positions of all cutting planes in each of the 3 dimensions (as
-fractions of the box length) are also printed.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">This command attempts to minimize the imbalance
+fractions of the box length) are also printed.
+</P>
+<P>IMPORTANT NOTE: This command attempts to minimize the imbalance
 factor, as defined above.  But depending on the method a perfect
-balance (1.0) may not be achieved.  For example, &#8220;grid&#8221; methods
+balance (1.0) may not be achieved.  For example, "grid" methods
 (defined below) that create a logical 3d grid cannot achieve perfect
 balance for many irregular distributions of particles.  Likewise, if a
 portion of the system is a perfect lattice, e.g. the intiial system is
-generated by the <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command, then &#8220;grid&#8221;
+generated by the <A HREF = "create_atoms.html">create_atoms</A> command, then "grid"
 methods may be unable to achieve exact balance.  This is because
 entire lattice planes will be owned or not owned by a single
-processor.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The imbalance factor is also an estimate of the
+processor.
+</P>
+<P>IMPORTANT NOTE: The imbalance factor is also an estimate of the
 maximum speed-up you can hope to achieve by running a perfectly
 balanced simulation versus an imbalanced one.  In the example above,
 the 10000 particle simulation could run up to 20% faster if it were
@@ -248,117 +132,105 @@ perfectly balanced, versus when imbalanced.  However, computational
 cost is not strictly proportional to particle count, and changing the
 relative size and shape of processor sub-domains may lead to
 additional computational and communication overheads, e.g. in the PPPM
-solver used via the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command.  Thus
+solver used via the <A HREF = "kspace_style.html">kspace_style</A> command.  Thus
 you should benchmark the run times of a simulation before and after
-balancing.</p>
-</div>
-<hr class="docutils" />
-<p>The method used to perform a load balance is specified by one of the
-listed styles (or more in the case of <em>x</em>,*y*,*z*), which are
-described in detail below.  There are 2 kinds of styles.</p>
-<p>The <em>x</em>, <em>y</em>, <em>z</em>, and <em>shift</em> styles are &#8220;grid&#8221; methods which produce
+balancing.
+</P>
+<HR>
+
+<P>The method used to perform a load balance is specified by one of the
+listed styles (or more in the case of <I>x</I>,<I>y</I>,<I>z</I>), which are
+described in detail below.  There are 2 kinds of styles.
+</P>
+<P>The <I>x</I>, <I>y</I>, <I>z</I>, and <I>shift</I> styles are "grid" methods which produce
 a logical 3d grid of processors.  They operate by changing the cutting
 planes (or lines) between processors in 3d (or 2d), to adjust the
 volume (area in 2d) assigned to each processor, as in the following 2d
 diagram where processor sub-domains are shown and atoms are colored by
 the processor that owns them.  The leftmost diagram is the default
 partitioning of the simulation box across processors (one sub-box for
-each of 16 processors); the middle diagram is after a &#8220;grid&#8221; method
-has been applied.</p>
-<a data-lightbox="group-default"
-                   href="_images/balance_uniform.jpg"
-                   class=""
-                   title=""
-                   data-title=""
-                   ><img src="_images/balance_uniform.jpg"
-                    class="align-center"
-                    width="25%"
-                    height="auto"
-                    alt=""/>
-                    </a><a data-lightbox="group-default"
-                   href="_images/balance_nonuniform.jpg"
-                   class=""
-                   title=""
-                   data-title=""
-                   ><img src="_images/balance_nonuniform.jpg"
-                    class="align-center"
-                    width="25%"
-                    height="auto"
-                    alt=""/>
-                    </a><a data-lightbox="group-default"
-                   href="_images/balance_rcb.jpg"
-                   class=""
-                   title=""
-                   data-title=""
-                   ><img src="_images/balance_rcb.jpg"
-                    class="align-center"
-                    width="25%"
-                    height="auto"
-                    alt=""/>
-                    </a><p>The <em>rcb</em> style is a &#8220;tiling&#8221; method which does not produce a logical
+each of 16 processors); the middle diagram is after a "grid" method
+has been applied.
+</P>
+<CENTER><A HREF = "JPG/balance_uniform.jpg"><IMG SRC = "JPG/balance_uniform_small.jpg"></A><A HREF = "JPG/balance_nonuniform.jpg"><IMG SRC = "JPG/balance_nonuniform_small.jpg"></A><A HREF = "JPG/balance_rcb.jpg"><IMG SRC = "JPG/balance_rcb_small.jpg"></A>
+</CENTER>
+<P>The <I>rcb</I> style is a "tiling" method which does not produce a logical
 3d grid of processors.  Rather it tiles the simulation domain with
 rectangular sub-boxes of varying size and shape in an irregular
 fashion so as to have equal numbers of particles in each sub-box, as
-in the rightmost diagram above.</p>
-<p>The &#8220;grid&#8221; methods can be used with either of the
-<a class="reference internal" href="comm_style.html"><em>comm_style</em></a> command options, <em>brick</em> or <em>tiled</em>.  The
-&#8220;tiling&#8221; methods can only be used with <a class="reference internal" href="comm_style.html"><em>comm_style tiled</em></a>.  Note that it can be useful to use a &#8220;grid&#8221;
-method with <a class="reference internal" href="comm_style.html"><em>comm_style tiled</em></a> to return the domain
-partitioning to a logical 3d grid of processors so that &#8220;comm_style
-brick&#8221; can afterwords be specified for subsequent <a class="reference internal" href="run.html"><em>run</em></a>
-commands.</p>
-<p>When a &#8220;grid&#8221; method is specified, the current domain partitioning can
+in the rightmost diagram above.
+</P>
+<P>The "grid" methods can be used with either of the
+<A HREF = "comm_style.html">comm_style</A> command options, <I>brick</I> or <I>tiled</I>.  The
+"tiling" methods can only be used with <A HREF = "comm_style.html">comm_style
+tiled</A>.  Note that it can be useful to use a "grid"
+method with <A HREF = "comm_style.html">comm_style tiled</A> to return the domain
+partitioning to a logical 3d grid of processors so that "comm_style
+brick" can afterwords be specified for subsequent <A HREF = "run.html">run</A>
+commands.
+</P>
+<P>When a "grid" method is specified, the current domain partitioning can
 be either a logical 3d grid or a tiled partitioning.  In the former
 case, the current logical 3d grid is used as a starting point and
 changes are made to improve the imbalance factor.  In the latter case,
 the tiled partitioning is discarded and a logical 3d grid is created
 with uniform spacing in all dimensions.  This becomes the starting
-point for the balancing operation.</p>
-<p>When a &#8220;tiling&#8221; method is specified, the current domain partitioning
-(&#8220;grid&#8221; or &#8220;tiled&#8221;) is ignored, and a new partitioning is computed
-from scratch.</p>
-<hr class="docutils" />
-<p>The <em>x</em>, <em>y</em>, and <em>z</em> styles invoke a &#8220;grid&#8221; method for balancing, as
+point for the balancing operation.
+</P>
+<P>When a "tiling" method is specified, the current domain partitioning
+("grid" or "tiled") is ignored, and a new partitioning is computed
+from scratch.
+</P>
+<HR>
+
+<P>The <I>x</I>, <I>y</I>, and <I>z</I> styles invoke a "grid" method for balancing, as
 described above.  Note that any or all of these 3 styles can be
 specified together, one after the other, but they cannot be used with
 any other style.  This style adjusts the position of cutting planes
 between processor sub-domains in specific dimensions.  Only the
-specified dimensions are altered.</p>
-<p>The <em>uniform</em> argument spaces the planes evenly, as in the left
-diagrams above.  The <em>numeric</em> argument requires listing Ps-1 numbers
+specified dimensions are altered.
+</P>
+<P>The <I>uniform</I> argument spaces the planes evenly, as in the left
+diagrams above.  The <I>numeric</I> argument requires listing Ps-1 numbers
 that specify the position of the cutting planes.  This requires
 knowing Ps = Px or Py or Pz = the number of processors assigned by
 LAMMPS to the relevant dimension.  This assignment is made (and the
 Px, Py, Pz values printed out) when the simulation box is created by
-the &#8220;create_box&#8221; or &#8220;read_data&#8221; or &#8220;read_restart&#8221; command and is
-influenced by the settings of the <a class="reference internal" href="processors.html"><em>processors</em></a>
-command.</p>
-<p>Each of the numeric values must be between 0 and 1, and they must be
+the "create_box" or "read_data" or "read_restart" command and is
+influenced by the settings of the <A HREF = "processors.html">processors</A>
+command.
+</P>
+<P>Each of the numeric values must be between 0 and 1, and they must be
 listed in ascending order.  They represent the fractional position of
 the cutting place.  The left (or lower) edge of the box is 0.0, and
 the right (or upper) edge is 1.0.  Neither of these values is
 specified.  Only the interior Ps-1 positions are specified.  Thus is
 there are 2 procesors in the x dimension, you specify a single value
-such as 0.75, which would make the left processor&#8217;s sub-domain 3x
-larger than the right processor&#8217;s sub-domain.</p>
-<hr class="docutils" />
-<p>The <em>shift</em> style invokes a &#8220;grid&#8221; method for balancing, as
+such as 0.75, which would make the left processor's sub-domain 3x
+larger than the right processor's sub-domain.
+</P>
+<HR>
+
+<P>The <I>shift</I> style invokes a "grid" method for balancing, as
 described above.  It changes the positions of cutting planes between
 processors in an iterative fashion, seeking to reduce the imbalance
-factor, similar to how the <a class="reference internal" href="fix_balance.html"><em>fix balance shift</em></a>
-command operates.</p>
-<p>The <em>dimstr</em> argument is a string of characters, each of which must be
-an &#8220;x&#8221; or &#8220;y&#8221; or &#8220;z&#8221;.  Eacn character can appear zero or one time,
+factor, similar to how the <A HREF = "fix_balance.html">fix balance shift</A>
+command operates.
+</P>
+<P>The <I>dimstr</I> argument is a string of characters, each of which must be
+an "x" or "y" or "z".  Eacn character can appear zero or one time,
 since there is no advantage to balancing on a dimension more than
 once.  You should normally only list dimensions where you expect there
-to be a density variation in the particles.</p>
-<p>Balancing proceeds by adjusting the cutting planes in each of the
-dimensions listed in <em>dimstr</em>, one dimension at a time.  For a single
+to be a density variation in the particles.
+</P>
+<P>Balancing proceeds by adjusting the cutting planes in each of the
+dimensions listed in <I>dimstr</I>, one dimension at a time.  For a single
 dimension, the balancing operation (described below) is iterated on up
-to <em>Niter</em> times.  After each dimension finishes, the imbalance factor
-is re-computed, and the balancing operation halts if the <em>stopthresh</em>
-criterion is met.</p>
-<p>A rebalance operation in a single dimension is performed using a
+to <I>Niter</I> times.  After each dimension finishes, the imbalance factor
+is re-computed, and the balancing operation halts if the <I>stopthresh</I>
+criterion is met.
+</P>
+<P>A rebalance operation in a single dimension is performed using a
 recursive multisectioning algorithm, where the position of each
 cutting plane (line in 2d) in the dimension is adjusted independently.
 This is similar to a recursive bisectioning for a single value, except
@@ -370,31 +242,33 @@ the cut is adjusted to be halfway between a low and high bound.  The
 low and high bounds are adjusted on each iteration, using new count
 information, so that they become closer together over time.  Thus as
 the recustion progresses, the count of particles on either side of the
-plane gets closer to the target value.</p>
-<p>Once the rebalancing is complete and final processor sub-domains
+plane gets closer to the target value.
+</P>
+<P>Once the rebalancing is complete and final processor sub-domains
 assigned, particles are migrated to their new owning processor, and
-the balance procedure ends.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">At each rebalance operation, the bisectioning for each
+the balance procedure ends.
+</P>
+<P>IMPORTANT NOTE: At each rebalance operation, the bisectioning for each
 cutting plane (line in 2d) typcially starts with low and high bounds
-separated by the extent of a processor&#8217;s sub-domain in one dimension.
+separated by the extent of a processor's sub-domain in one dimension.
 The size of this bracketing region shrinks by 1/2 every iteration.
-Thus if <em>Niter</em> is specified as 10, the cutting plane will typically
+Thus if <I>Niter</I> is specified as 10, the cutting plane will typically
 be positioned to 1 part in 1000 accuracy (relative to the perfect
-target position).  For <em>Niter</em> = 20, it will be accurate to 1 part in
-a million.  Thus there is no need ot set <em>Niter</em> to a large value.
+target position).  For <I>Niter</I> = 20, it will be accurate to 1 part in
+a million.  Thus there is no need ot set <I>Niter</I> to a large value.
 LAMMPS will check if the threshold accuracy is reached (in a
-dimension) is less iterations than <em>Niter</em> and exit early.  However,
-<em>Niter</em> should also not be set too small, since it will take roughly
+dimension) is less iterations than <I>Niter</I> and exit early.  However,
+<I>Niter</I> should also not be set too small, since it will take roughly
 the same number of iterations to converge even if the cutting plane is
-initially close to the target value.</p>
-</div>
-<hr class="docutils" />
-<p>The <em>rcb</em> style invokes a &#8220;tiled&#8221; method for balancing, as described
+initially close to the target value.
+</P>
+<HR>
+
+<P>The <I>rcb</I> style invokes a "tiled" method for balancing, as described
 above.  It performs a recursive coordinate bisectioning (RCB) of the
-simulation domain. The basic idea is as follows.</p>
-<p>The simulation domain is cut into 2 boxes by an axis-aligned cut in
+simulation domain. The basic idea is as follows.
+</P>
+<P>The simulation domain is cut into 2 boxes by an axis-aligned cut in
 the longest dimension, leaving one new box on either side of the cut.
 All the processors are also partitioned into 2 groups, half assigned
 to the box on the lower side of the cut, and half to the box on the
@@ -405,23 +279,27 @@ box should own for load balance to be perfect.  This also makes load
 balance for the upper box perfect.  The positioning is done
 iteratively, by a bisectioning method.  Note that counting atoms on
 either side of the cut requires communication between all processors
-at each iteration.</p>
-<p>That is the procedure for the first cut.  Subsequent cuts are made
+at each iteration.
+</P>
+<P>That is the procedure for the first cut.  Subsequent cuts are made
 recursively, in exactly the same manner.  The subset of processors
 assigned to each box make a new cut in the longest dimension of that
 box, splitting the box, the subset of processsors, and the atoms in
 the box in two.  The recursion continues until every processor is
 assigned a sub-box of the entire simulation domain, and owns the atoms
-in that sub-box.</p>
-<hr class="docutils" />
-<p>The <em>out</em> keyword writes a text file to the specified <em>filename</em> with
+in that sub-box.
+</P>
+<HR>
+
+<P>The <I>out</I> keyword writes a text file to the specified <I>filename</I> with
 the results of the balancing operation.  The file contains the bounds
 of the sub-domain for each processor after the balancing operation
 completes.  The format of the file is compatible with the
-<a class="reference external" href="pizza">Pizza.py</a> <em>mdump</em> tool which has support for manipulating and
+<A HREF = "pizza">Pizza.py</A> <I>mdump</I> tool which has support for manipulating and
 visualizing mesh files.  An example is shown here for a balancing by 4
-processors for a 2d problem:</p>
-<div class="highlight-python"><div class="highlight"><pre>ITEM: TIMESTEP
+processors for a 2d problem:
+</P>
+<PRE>ITEM: TIMESTEP
 0
 ITEM: NUMBER OF NODES
 16
@@ -454,90 +332,29 @@ ITEM: SQUARES
 1 1 1 2 3 4
 2 1 5 6 7 8
 3 1 9 10 11 12
-4 1 13 14 15 16
-</pre></div>
-</div>
-<p>The coordinates of all the vertices are listed in the NODES section, 5
+4 1 13 14 15 16 
+</PRE>
+<P>The coordinates of all the vertices are listed in the NODES section, 5
 per processor.  Note that the 4 sub-domains share vertices, so there
-will be duplicate nodes in the list.</p>
-<p>The &#8220;SQUARES&#8221; section lists the node IDs of the 4 vertices in a
-rectangle for each processor (1 to 4).</p>
-<p>For a 3d problem, the syntax is similar with 8 vertices listed for
-each processor, instead of 4, and &#8220;SQUARES&#8221; replaced by &#8220;CUBES&#8221;.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>For 2d simulations, the <em>z</em> style cannot be used.  Nor can a &#8220;z&#8221;
-appear in <em>dimstr</em> for the <em>shift</em> style.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="processors.html"><em>processors</em></a>, <a class="reference internal" href="fix_balance.html"><em>fix balance</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+will be duplicate nodes in the list.
+</P>
+<P>The "SQUARES" section lists the node IDs of the 4 vertices in a
+rectangle for each processor (1 to 4).  
+</P>
+<P>For a 3d problem, the syntax is similar with 8 vertices listed for
+each processor, instead of 4, and "SQUARES" replaced by "CUBES".
+</P>
+<HR>
 
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\ No newline at end of file
+<P><B>Restrictions:</B>
+</P>
+<P>For 2d simulations, the <I>z</I> style cannot be used.  Nor can a "z"
+appear in <I>dimstr</I> for the <I>shift</I> style.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "processors.html">processors</A>, <A HREF = "fix_balance.html">fix balance</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/body.html b/doc/body.html
index 231e8ed7f4..3d610764d2 100644
--- a/doc/body.html
+++ b/doc/body.html
@@ -1,252 +1,138 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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-            
-  <div class="section" id="body-particles">
-<h1>Body particles<a class="headerlink" href="#body-particles" title="Permalink to this headline">¶</a></h1>
-<p><strong>Overview:</strong></p>
-<p>This doc page is not about a LAMMPS input script command, but about
+
+
+<HR>
+
+<H3>Body particles 
+</H3>
+<P><B>Overview:</B>
+</P>
+<P>This doc page is not about a LAMMPS input script command, but about
 body particles, which are generalized finite-size particles.
 Individual body particles can represent complex entities, such as
 surface meshes of discrete points, collections of sub-particles,
 deformable objects, etc.  Note that other kinds of finite-size
 spherical and aspherical particles are also supported by LAMMPS, such
 as spheres, ellipsoids, line segments, and triangles, but they are
-simpler entities that body particles.  See <a class="reference internal" href="Section_howto.html#howto-14"><span>Section_howto 14</span></a> for a general overview of all these
-particle types.</p>
-<p>Body particles are used via the <a class="reference internal" href="atom_style.html"><em>atom_style body</em></a>
+simpler entities that body particles.  See <A HREF = "Section_howto.html#howto_14">Section_howto
+14</A> for a general overview of all these
+particle types.
+</P>
+<P>Body particles are used via the <A HREF = "atom_style.html">atom_style body</A>
 command.  It takes a body style as an argument.  The current body
 styles supported by LAMMPS are as follows.  The name in the first
-column is used as the <em>bstyle</em> argument for the <a class="reference internal" href="atom_style.html"><em>atom_style body</em></a> command.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="28%" />
-<col width="72%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td><em>nparticle</em></td>
-<td>rigid body with N sub-particles</td>
-</tr>
-</tbody>
-</table>
-<p>The body style determines what attributes are stored for each body and
+column is used as the <I>bstyle</I> argument for the <A HREF = "atom_style.html">atom_style
+body</A> command.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD ><I>nparticle</I> </TD><TD > rigid body with N sub-particles 
+</TD></TR></TABLE></DIV>
+
+<P>The body style determines what attributes are stored for each body and
 thus how they can be used to compute pairwise body/body or
 bond/non-body (point particle) interactions.  More details of each
-style are described below.</p>
-<p>We hope to add more styles in the future.  See <a class="reference internal" href="Section_modify.html#mod-12"><span>Section_modify 12</span></a> for details on how to add a new body
-style to the code.</p>
-<hr class="docutils" />
-<p><strong>When to use body particles:</strong></p>
-<p>You should not use body particles to model a rigid body made of
+style are described below.
+</P>
+<P>We hope to add more styles in the future.  See <A HREF = "Section_modify.html#mod_12">Section_modify
+12</A> for details on how to add a new body
+style to the code.
+</P>
+<HR>
+
+<P><B>When to use body particles:</B>
+</P>
+<P>You should not use body particles to model a rigid body made of
 simpler particles (e.g. point, sphere, ellipsoid, line segment,
 triangular particles), if the interaction between pairs of rigid
 bodies is just the summation of pairwise interactions between the
 simpler particles.  LAMMPS already supports this kind of model via the
-<a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> command.  Any of the numerous pair styles
+<A HREF = "fix_rigid.html">fix rigid</A> command.  Any of the numerous pair styles
 that compute interactions between simpler particles can be used.  The
-<a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> command time integrates the motion of the
+<A HREF = "fix_rigid.html">fix rigid</A> command time integrates the motion of the
 rigid bodies.  All of the standard LAMMPS commands for thermostatting,
 adding constraints, performing output, etc will operate as expected on
-the simple particles.</p>
-<p>By contrast, when body particles are used, LAMMPS treats an entire
+the simple particles.
+</P>
+<P>By contrast, when body particles are used, LAMMPS treats an entire
 body as a single particle for purposes of computing pairwise
 interactions, building neighbor lists, migrating particles between
 processors, outputting particles to a dump file, etc.  This means that
 interactions between pairs of bodies or between a body and non-body
 (point) particle need to be encoded in an appropriate pair style.  If
-such a pair style were to mimic the <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> model,
+such a pair style were to mimic the <A HREF = "fix_rigid.html">fix rigid</A> model,
 it would need to loop over the entire collection of interactions
 between pairs of simple particles within the two bodies, each time a
-single body/body interaction was computed.</p>
-<p>Thus it only makes sense to use body particles and develop such a pair
+single body/body interaction was computed.
+</P>
+<P>Thus it only makes sense to use body particles and develop such a pair
 style, when particle/particle interactions are more complex than what
-the <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> command can already calculate.  For
-example, if particles have one or more of the following attributes:</p>
-<ul class="simple">
-<li>represented by a surface mesh</li>
-<li>represented by a collection of geometric entities (e.g. planes + spheres)</li>
-<li>deformable</li>
-<li>internal stress that induces fragmentation</li>
-</ul>
-<p>then the interaction between pairs of particles is likely to be more
+the <A HREF = "fix_rigid.html">fix rigid</A> command can already calculate.  For
+example, if particles have one or more of the following attributes:
+</P>
+<UL><LI>represented by a surface mesh
+<LI>represented by a collection of geometric entities (e.g. planes + spheres)
+<LI>deformable
+<LI>internal stress that induces fragmentation 
+</UL>
+<P>then the interaction between pairs of particles is likely to be more
 complex than the summation of simple sub-particle interactions.  An
 example is contact or frictional forces between particles with planar
-sufaces that inter-penetrate.</p>
-<p>These are additional LAMMPS commands that can be used with body
-particles of different styles</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="48%" />
-<col width="52%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td><a class="reference internal" href="fix_nve_body.html"><em>fix nve/body</em></a></td>
-<td>integrate motion of a body particle</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="compute_body_local.html"><em>compute body/local</em></a></td>
-<td>store sub-particle attributes of a body particle</td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="dump.html"><em>dump local</em></a></td>
-<td>output sub-particle attributes of a body particle</td>
-</tr>
-</tbody>
-</table>
-<p>The pair styles defined for use with specific body styles are listed
-in the sections below.</p>
-<hr class="docutils" />
-<p><strong>Specifics of body style nparticle:</strong></p>
-<p>The <em>nparticle</em> body style represents body particles as a rigid body
+sufaces that inter-penetrate.
+</P>
+<P>These are additional LAMMPS commands that can be used with body
+particles of different styles
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD ><A HREF = "fix_nve_body.html">fix nve/body</A> </TD><TD > integrate motion of a body particle</TD></TR>
+<TR><TD ><A HREF = "compute_body_local.html">compute body/local</A> </TD><TD > store sub-particle attributes of a body particle</TD></TR>
+<TR><TD ><A HREF = "dump.html">dump local</A> </TD><TD > output sub-particle attributes of a body particle 
+</TD></TR></TABLE></DIV>
+
+<P>The pair styles defined for use with specific body styles are listed
+in the sections below.
+</P>
+<HR>
+
+<P><B>Specifics of body style nparticle:</B>
+</P>
+<P>The <I>nparticle</I> body style represents body particles as a rigid body
 with a variable number N of sub-particles.  It is provided as a
 vanillia, prototypical example of a body particle, although as
-mentioned above, the <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> command already
-duplicates its functionality.</p>
-<p>The atom_style body command for this body style takes two additional
-arguments:</p>
-<div class="highlight-python"><div class="highlight"><pre>atom_style body nparticle Nmin Nmax
+mentioned above, the <A HREF = "fix_rigid.html">fix rigid</A> command already
+duplicates its functionality.
+</P>
+<P>The atom_style body command for this body style takes two additional
+arguments:
+</P>
+<PRE>atom_style body nparticle Nmin Nmax
 Nmin = minimum # of sub-particles in any body in the system
-Nmax = maximum # of sub-particles in any body in the system
-</pre></div>
-</div>
-<p>The Nmin and Nmax arguments are used to bound the size of data
-structures used internally by each particle.</p>
-<p>When the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command reads a data file for this
+Nmax = maximum # of sub-particles in any body in the system 
+</PRE>
+<P>The Nmin and Nmax arguments are used to bound the size of data
+structures used internally by each particle.
+</P>
+<P>When the <A HREF = "read_data.html">read_data</A> command reads a data file for this
 body style, the following information must be provided for each entry
-in the <em>Bodies</em> section of the data file:</p>
-<div class="highlight-python"><div class="highlight"><pre>atom-ID 1 M
+in the <I>Bodies</I> section of the data file:
+</P>
+<PRE>atom-ID 1 M
 N
 ixx iyy izz ixy ixz iyz x1 y1 z1 ...
 ...
-... xN yN zN
-</pre></div>
-</div>
-<p>N is the number of sub-particles in the body particle.  M = 6 + 3*N.
+... xN yN zN 
+</PRE>
+<P>N is the number of sub-particles in the body particle.  M = 6 + 3*N.
 The integer line has a single value N.  The floating point line(s)
 list 6 moments of inertia followed by the coordinates of the N
 sub-particles (x1 to zN) as 3N values on as many lines as required.
 Note that this in not N lines, but 10 values per line; see the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command for details.  The 6 moments of
+<A HREF = "read_data.html">read_data</A> command for details.  The 6 moments of
 inertia (ixx,iyy,izz,ixy,ixz,iyz) should be the values consistent with
 the current orientation of the rigid body around its center of mass.
 The values are with respect to the simulation box XYZ axes, not with
@@ -254,84 +140,24 @@ respect to the prinicpal axes of the rigid body itself.  LAMMPS
 performs the latter calculation internally.  The coordinates of each
 sub-particle are specified as its x,y,z displacement from the
 center-of-mass of the body particle.  The center-of-mass position of
-the particle is specified by the x,y,z values in the <em>Atoms</em> section
-of the data file.</p>
-<p>The <a class="reference internal" href="pair_body.html"><em>pair_style body</em></a> command can be used with this
-body style to compute body/body and body/non-body interactions.</p>
-<p>For output purposes via the <a class="reference internal" href="compute_body_local.html"><em>compute body/local</em></a> and <a class="reference internal" href="dump.html"><em>dump local</em></a>
+the particle is specified by the x,y,z values in the <I>Atoms</I> section
+of the data file.
+</P>
+<P>The <A HREF = "pair_body.html">pair_style body</A> command can be used with this
+body style to compute body/body and body/non-body interactions.
+</P>
+<P>For output purposes via the <A HREF = "compute_body_local.html">compute
+body/local</A> and <A HREF = "dump.html">dump local</A>
 commands, this body style produces one datum for each of the N
-sub-particles in a body particle.  The datum has 3 values:</p>
-<div class="highlight-python"><div class="highlight"><pre>1 = x position of sub-particle
+sub-particles in a body particle.  The datum has 3 values:
+</P>
+<PRE>1 = x position of sub-particle
 2 = y position of sub-particle
-3 = z position of sub-particle
-</pre></div>
-</div>
-<p>These values are the current position of the sub-particle within the
+3 = z position of sub-particle 
+</PRE>
+<P>These values are the current position of the sub-particle within the
 simulation domain, not a displacement from the center-of-mass (COM) of
 the body particle itself.  These values are calculated using the
-current COM and orientiation of the body particle.</p>
-</div>
-
-
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-          </div>
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-    <p>
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\ No newline at end of file
+current COM and orientiation of the body particle.
+</P>
+</HTML>
diff --git a/doc/bond_class2.html b/doc/bond_class2.html
index b6b65e08db..2c1611d443 100644
--- a/doc/bond_class2.html
+++ b/doc/bond_class2.html
@@ -1,256 +1,88 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-            
-  <div class="section" id="bond-style-class2-command">
-<span id="index-0"></span><h1>bond_style class2 command<a class="headerlink" href="#bond-style-class2-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="bond-style-class2-omp-command">
-<h1>bond_style class2/omp command<a class="headerlink" href="#bond-style-class2-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>bond_style class2
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>bond_style class2
-bond_coeff 1 1.0 100.0 80.0 80.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>class2</em> bond style uses the potential</p>
-<img alt="_images/bond_class2.jpg" class="align-center" src="_images/bond_class2.jpg" />
-<p>where r0 is the equilibrium bond distance.</p>
-<p>See <a class="reference internal" href="pair_modify.html#sun"><span>(Sun)</span></a> for a description of the COMPASS class2 force field.</p>
-<p>The following coefficients must be defined for each bond type via the
-<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command as in the example above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li>R0 (distance)</li>
-<li>K2 (energy/distance^2)</li>
-<li>K3 (energy/distance^3)</li>
-<li>K4 (energy/distance^4)</li>
-</ul>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+
+
+<HR>
+
+<H3>bond_style class2 command 
+</H3>
+<H3>bond_style class2/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>bond_style class2 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>bond_style class2
+bond_coeff 1 1.0 100.0 80.0 80.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>class2</I> bond style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/bond_class2.jpg">
+</CENTER>
+<P>where r0 is the equilibrium bond distance.
+</P>
+<P>See <A HREF = "#Sun">(Sun)</A> for a description of the COMPASS class2 force field.
+</P>
+<P>The following coefficients must be defined for each bond type via the
+<A HREF = "bond_coeff.html">bond_coeff</A> command as in the example above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI>R0 (distance)
+<LI>K2 (energy/distance^2)
+<LI>K3 (energy/distance^3)
+<LI>K4 (energy/distance^4) 
+</UL>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This bond style can only be used if LAMMPS was built with the CLASS2
-package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
-for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="sun"><strong>(Sun)</strong> Sun, J Phys Chem B 102, 7338-7364 (1998).</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
+<P><B>Restrictions:</B>
+</P>
+<P>This bond style can only be used if LAMMPS was built with the CLASS2
+package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
+for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "delete_bonds.html">delete_bonds</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
-           </div>
-          </div>
-          <footer>
-  
+<A NAME = "Sun"></A>
 
-  <hr/>
-
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-    <p>
-        &copy; Copyright .
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-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
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-        };
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-      <script type="text/javascript" src="_static/jquery.js"></script>
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\ No newline at end of file
+<P><B>(Sun)</B> Sun, J Phys Chem B 102, 7338-7364 (1998).
+</P>
+</HTML>
diff --git a/doc/bond_coeff.html b/doc/bond_coeff.html
index b6debc47c3..4d6fb4d94d 100644
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+++ b/doc/bond_coeff.html
@@ -1,276 +1,100 @@
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-            
-  <div class="section" id="bond-coeff-command">
-<span id="index-0"></span><h1>bond_coeff command<a class="headerlink" href="#bond-coeff-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>bond_coeff N args
-</pre></div>
-</div>
-<ul class="simple">
-<li>N = bond type (see asterisk form below)</li>
-<li>args = coefficients for one or more bond types</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>bond_coeff 5 80.0 1.2
+
+
+<HR>
+
+<H3>bond_coeff command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>bond_coeff N args 
+</PRE>
+<UL><LI>N = bond type (see asterisk form below)
+<LI>args = coefficients for one or more bond types 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>bond_coeff 5 80.0 1.2
 bond_coeff * 30.0 1.5 1.0 1.0
 bond_coeff 1*4 30.0 1.5 1.0 1.0
-bond_coeff 1 harmonic 200.0 1.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Specify the bond force field coefficients for one or more bond types.
+bond_coeff 1 harmonic 200.0 1.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Specify the bond force field coefficients for one or more bond types.
 The number and meaning of the coefficients depends on the bond style.
 Bond coefficients can also be set in the data file read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command or in a restart file.</p>
-<p>N can be specified in one of two ways.  An explicit numeric value can
+<A HREF = "read_data.html">read_data</A> command or in a restart file.
+</P>
+<P>N can be specified in one of two ways.  An explicit numeric value can
 be used, as in the 1st example above.  Or a wild-card asterisk can be
 used to set the coefficients for multiple bond types.  This takes the
-form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N = the number of bond types,
+form "*" or "*n" or "n*" or "m*n".  If N = the number of bond types,
 then an asterisk with no numeric values means all types from 1 to N.  A
 leading asterisk means all types from 1 to n (inclusive).  A trailing
 asterisk means all types from n to N (inclusive).  A middle asterisk
-means all types from m to n (inclusive).</p>
-<p>Note that using a bond_coeff command can override a previous setting
+means all types from m to n (inclusive).
+</P>
+<P>Note that using a bond_coeff command can override a previous setting
 for the same bond type.  For example, these commands set the coeffs
-for all bond types, then overwrite the coeffs for just bond type 2:</p>
-<div class="highlight-python"><div class="highlight"><pre>bond_coeff * 100.0 1.2
-bond_coeff 2 200.0 1.2
-</pre></div>
-</div>
-<p>A line in a data file that specifies bond coefficients uses the exact
+for all bond types, then overwrite the coeffs for just bond type 2:
+</P>
+<PRE>bond_coeff * 100.0 1.2
+bond_coeff 2 200.0 1.2 
+</PRE>
+<P>A line in a data file that specifies bond coefficients uses the exact
 same format as the arguments of the bond_coeff command in an input
 script, except that wild-card asterisks should not be used since
 coefficients for all N types must be listed in the file.  For example,
-under the &#8220;Bond Coeffs&#8221; section of a data file, the line that
-corresponds to the 1st example above would be listed as</p>
-<div class="highlight-python"><div class="highlight"><pre>5 80.0 1.2
-</pre></div>
-</div>
-<hr class="docutils" />
-<p>Here is an alphabetic list of bond styles defined in LAMMPS.  Click on
+under the "Bond Coeffs" section of a data file, the line that
+corresponds to the 1st example above would be listed as
+</P>
+<PRE>5 80.0 1.2 
+</PRE>
+<HR>
+
+<P>Here is an alphabetic list of bond styles defined in LAMMPS.  Click on
 the style to display the formula it computes and coefficients
-specified by the associated <a class="reference internal" href=""><em>bond_coeff</em></a> command.</p>
-<p>Note that here are also additional bond styles submitted by users
+specified by the associated <A HREF = "bond_coeff.html">bond_coeff</A> command.
+</P>
+<P>Note that here are also additional bond styles submitted by users
 which are included in the LAMMPS distribution.  The list of these with
-links to the individual styles are given in the bond section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
-<ul class="simple">
-<li><a class="reference internal" href="bond_none.html"><em>bond_style none</em></a> - turn off bonded interactions</li>
-<li><a class="reference internal" href="bond_hybrid.html"><em>bond_style hybrid</em></a> - define multiple styles of bond interactions</li>
-<li><a class="reference internal" href="bond_class2.html"><em>bond_style class2</em></a> - COMPASS (class 2) bond</li>
-<li><a class="reference internal" href="bond_fene.html"><em>bond_style fene</em></a> - FENE (finite-extensible non-linear elastic) bond</li>
-<li><a class="reference internal" href="bond_fene_expand.html"><em>bond_style fene/expand</em></a> - FENE bonds with variable size particles</li>
-<li><a class="reference internal" href="bond_harmonic.html"><em>bond_style harmonic</em></a> - harmonic bond</li>
-<li><a class="reference internal" href="bond_morse.html"><em>bond_style morse</em></a> - Morse bond</li>
-<li><a class="reference internal" href="bond_nonlinear.html"><em>bond_style nonlinear</em></a> - nonlinear bond</li>
-<li><a class="reference internal" href="bond_quartic.html"><em>bond_style quartic</em></a> - breakable quartic bond</li>
-<li><a class="reference internal" href="bond_table.html"><em>bond_style table</em></a> - tabulated by bond length</li>
-</ul>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command must come after the simulation box is defined by a
-<a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>, or
-<a class="reference internal" href="create_box.html"><em>create_box</em></a> command.</p>
-<p>A bond style must be defined before any bond coefficients are set,
-either in the input script or in a data file.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="bond_style.html"><em>bond_style</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+links to the individual styles are given in the bond section of <A HREF = "Section_commands.html#cmd_5">this
+page</A>.
+</P>
+<UL><LI><A HREF = "bond_none.html">bond_style none</A> - turn off bonded interactions
+<LI><A HREF = "bond_hybrid.html">bond_style hybrid</A> - define multiple styles of bond interactions 
+</UL>
+<UL><LI><A HREF = "bond_class2.html">bond_style class2</A> - COMPASS (class 2) bond
+<LI><A HREF = "bond_fene.html">bond_style fene</A> - FENE (finite-extensible non-linear elastic) bond
+<LI><A HREF = "bond_fene_expand.html">bond_style fene/expand</A> - FENE bonds with variable size particles
+<LI><A HREF = "bond_harmonic.html">bond_style harmonic</A> - harmonic bond
+<LI><A HREF = "bond_morse.html">bond_style morse</A> - Morse bond
+<LI><A HREF = "bond_nonlinear.html">bond_style nonlinear</A> - nonlinear bond
+<LI><A HREF = "bond_quartic.html">bond_style quartic</A> - breakable quartic bond
+<LI><A HREF = "bond_table.html">bond_style table</A> - tabulated by bond length 
+</UL>
+<HR>
 
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\ No newline at end of file
+<P><B>Restrictions:</B>
+</P>
+<P>This command must come after the simulation box is defined by a
+<A HREF = "read_data.html">read_data</A>, <A HREF = "read_restart.html">read_restart</A>, or
+<A HREF = "create_box.html">create_box</A> command.
+</P>
+<P>A bond style must be defined before any bond coefficients are set,
+either in the input script or in a data file.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "bond_style.html">bond_style</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/bond_fene.html b/doc/bond_fene.html
index 90efb06834..e75edad892 100644
--- a/doc/bond_fene.html
+++ b/doc/bond_fene.html
@@ -1,264 +1,96 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="bond-style-fene-command">
-<span id="index-0"></span><h1>bond_style fene command<a class="headerlink" href="#bond-style-fene-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="bond-style-fene-kk-command">
-<h1>bond_style fene/kk command<a class="headerlink" href="#bond-style-fene-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="bond-style-fene-omp-command">
-<h1>bond_style fene/omp command<a class="headerlink" href="#bond-style-fene-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>bond_style fene
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>bond_style fene
-bond_coeff 1 30.0 1.5 1.0 1.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>fene</em> bond style uses the potential</p>
-<img alt="_images/bond_fene.jpg" class="align-center" src="_images/bond_fene.jpg" />
-<p>to define a finite extensible nonlinear elastic (FENE) potential
-<a class="reference internal" href="special_bonds.html#kremer"><span>(Kremer)</span></a>, used for bead-spring polymer models.  The first
+
+
+<HR>
+
+<H3>bond_style fene command 
+</H3>
+<H3>bond_style fene/kk command 
+</H3>
+<H3>bond_style fene/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>bond_style fene 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>bond_style fene
+bond_coeff 1 30.0 1.5 1.0 1.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>fene</I> bond style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/bond_fene.jpg">
+</CENTER>
+<P>to define a finite extensible nonlinear elastic (FENE) potential
+<A HREF = "#Kremer">(Kremer)</A>, used for bead-spring polymer models.  The first
 term is attractive, the 2nd Lennard-Jones term is repulsive.  The
 first term extends to R0, the maximum extent of the bond.  The 2nd
-term is cutoff at 2^(1/6) sigma, the minimum of the LJ potential.</p>
-<p>The following coefficients must be defined for each bond type via the
-<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command as in the example above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li>K (energy/distance^2)</li>
-<li>R0 (distance)</li>
-<li>epsilon (energy)</li>
-<li>sigma (distance)</li>
-</ul>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+term is cutoff at 2^(1/6) sigma, the minimum of the LJ potential.
+</P>
+<P>The following coefficients must be defined for each bond type via the
+<A HREF = "bond_coeff.html">bond_coeff</A> command as in the example above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI>K (energy/distance^2)
+<LI>R0 (distance)
+<LI>epsilon (energy)
+<LI>sigma (distance) 
+</UL>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This bond style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
-<p>You typically should specify <a class="reference external" href="special_bonds.html&quot;">special_bonds fene</a>
-or <a class="reference internal" href="special_bonds.html"><em>special_bonds lj/coul 0 1 1</em></a> to use this bond
-style.  LAMMPS will issue a warning it that&#8217;s not the case.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="kremer"><strong>(Kremer)</strong> Kremer, Grest, J Chem Phys, 92, 5057 (1990).</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
+<P><B>Restrictions:</B>
+</P>
+<P>This bond style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+</P>
+<P>You typically should specify <A HREF = "special_bonds.html"">special_bonds fene</A>
+or <A HREF = "special_bonds.html">special_bonds lj/coul 0 1 1</A> to use this bond
+style.  LAMMPS will issue a warning it that's not the case.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "delete_bonds.html">delete_bonds</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
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-          </div>
-          <footer>
-  
+<A NAME = "Kremer"></A>
 
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-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
-
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\ No newline at end of file
+<P><B>(Kremer)</B> Kremer, Grest, J Chem Phys, 92, 5057 (1990).
+</P>
+</HTML>
diff --git a/doc/bond_fene_expand.html b/doc/bond_fene_expand.html
index a469c1bb63..db6cc88ae2 100644
--- a/doc/bond_fene_expand.html
+++ b/doc/bond_fene_expand.html
@@ -1,265 +1,99 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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-            
-  <div class="section" id="bond-style-fene-expand-command">
-<span id="index-0"></span><h1>bond_style fene/expand command<a class="headerlink" href="#bond-style-fene-expand-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="bond-style-fene-expand-omp-command">
-<h1>bond_style fene/expand/omp command<a class="headerlink" href="#bond-style-fene-expand-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>bond_style fene/expand
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>bond_style fene/expand
-bond_coeff 1 30.0 1.5 1.0 1.0 0.5
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>fene/expand</em> bond style uses the potential</p>
-<img alt="_images/bond_fene_expand.jpg" class="align-center" src="_images/bond_fene_expand.jpg" />
-<p>to define a finite extensible nonlinear elastic (FENE) potential
-<a class="reference internal" href="special_bonds.html#kremer"><span>(Kremer)</span></a>, used for bead-spring polymer models.  The first
-term is attractive, the 2nd Lennard-Jones term is repulsive.</p>
-<p>The <em>fene/expand</em> bond style is similar to <em>fene</em> except that an extra
-shift factor of delta (positive or negative) is added to <em>r</em> to
+
+
+<HR>
+
+<H3>bond_style fene/expand command 
+</H3>
+<H3>bond_style fene/expand/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>bond_style fene/expand 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>bond_style fene/expand
+bond_coeff 1 30.0 1.5 1.0 1.0 0.5 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>fene/expand</I> bond style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/bond_fene_expand.jpg">
+</CENTER>
+<P>to define a finite extensible nonlinear elastic (FENE) potential
+<A HREF = "#Kremer">(Kremer)</A>, used for bead-spring polymer models.  The first
+term is attractive, the 2nd Lennard-Jones term is repulsive.
+</P>
+<P>The <I>fene/expand</I> bond style is similar to <I>fene</I> except that an extra
+shift factor of delta (positive or negative) is added to <I>r</I> to
 effectively change the bead size of the bonded atoms.  The first term
 now extends to R0 + delta and the 2nd term is cutoff at 2^(1/6) sigma
-+ delta.</p>
-<p>The following coefficients must be defined for each bond type via the
-<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command as in the example above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li>K (energy/distance^2)</li>
-<li>R0 (distance)</li>
-<li>epsilon (energy)</li>
-<li>sigma (distance)</li>
-<li>delta (distance)</li>
-</ul>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
++ delta.
+</P>
+<P>The following coefficients must be defined for each bond type via the
+<A HREF = "bond_coeff.html">bond_coeff</A> command as in the example above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI>K (energy/distance^2)
+<LI>R0 (distance)
+<LI>epsilon (energy)
+<LI>sigma (distance)
+<LI>delta (distance) 
+</UL>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This bond style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
-<p>You typically should specify <a class="reference external" href="special_bonds.html&quot;">special_bonds fene</a>
-or <a class="reference internal" href="special_bonds.html"><em>special_bonds lj/coul 0 1 1</em></a> to use this bond
-style.  LAMMPS will issue a warning it that&#8217;s not the case.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="kremer"><strong>(Kremer)</strong> Kremer, Grest, J Chem Phys, 92, 5057 (1990).</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
+<P><B>Restrictions:</B>
+</P>
+<P>This bond style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+</P>
+<P>You typically should specify <A HREF = "special_bonds.html"">special_bonds fene</A>
+or <A HREF = "special_bonds.html">special_bonds lj/coul 0 1 1</A> to use this bond
+style.  LAMMPS will issue a warning it that's not the case.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "delete_bonds.html">delete_bonds</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
-           </div>
-          </div>
-          <footer>
-  
+<A NAME = "Kremer"></A>
 
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
-</footer>
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-      </div>
-
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-  </div>
-  
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-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
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-      <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
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-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
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-    <script type="text/javascript" src="_static/js/theme.js"></script>
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\ No newline at end of file
+<P><B>(Kremer)</B> Kremer, Grest, J Chem Phys, 92, 5057 (1990).
+</P>
+</HTML>
diff --git a/doc/bond_harmonic.html b/doc/bond_harmonic.html
index fc25b01261..f3738011b7 100644
--- a/doc/bond_harmonic.html
+++ b/doc/bond_harmonic.html
@@ -1,254 +1,81 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
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-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-            
-  <div class="section" id="bond-style-harmonic-command">
-<span id="index-0"></span><h1>bond_style harmonic command<a class="headerlink" href="#bond-style-harmonic-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="bond-style-harmonic-kk-command">
-<h1>bond_style harmonic/kk command<a class="headerlink" href="#bond-style-harmonic-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="bond-style-harmonic-omp-command">
-<h1>bond_style harmonic/omp command<a class="headerlink" href="#bond-style-harmonic-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>bond_style harmonic
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>bond_style harmonic
-bond_coeff 5 80.0 1.2
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>harmonic</em> bond style uses the potential</p>
-<img alt="_images/bond_harmonic.jpg" class="align-center" src="_images/bond_harmonic.jpg" />
-<p>where r0 is the equilibrium bond distance.  Note that the usual 1/2
-factor is included in K.</p>
-<p>The following coefficients must be defined for each bond type via the
-<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command as in the example above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li>K (energy/distance^2)</li>
-<li>r0 (distance)</li>
-</ul>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+
+
+<HR>
+
+<H3>bond_style harmonic command 
+</H3>
+<H3>bond_style harmonic/kk command 
+</H3>
+<H3>bond_style harmonic/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>bond_style harmonic 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>bond_style harmonic
+bond_coeff 5 80.0 1.2 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>harmonic</I> bond style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/bond_harmonic.jpg">
+</CENTER>
+<P>where r0 is the equilibrium bond distance.  Note that the usual 1/2
+factor is included in K.
+</P>
+<P>The following coefficients must be defined for each bond type via the
+<A HREF = "bond_coeff.html">bond_coeff</A> command as in the example above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI>K (energy/distance^2)
+<LI>r0 (distance) 
+</UL>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This bond style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
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\ No newline at end of file
+<P><B>Restrictions:</B>
+</P>
+<P>This bond style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "delete_bonds.html">delete_bonds</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/bond_harmonic_shift.html b/doc/bond_harmonic_shift.html
index 5630efe1fa..04b686a1ab 100644
--- a/doc/bond_harmonic_shift.html
+++ b/doc/bond_harmonic_shift.html
@@ -1,256 +1,85 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="bond-style-harmonic-shift-command">
-<span id="index-0"></span><h1>bond_style harmonic/shift command<a class="headerlink" href="#bond-style-harmonic-shift-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="bond-style-harmonic-shift-omp-command">
-<h1>bond_style harmonic/shift/omp command<a class="headerlink" href="#bond-style-harmonic-shift-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>bond_style harmonic/shift
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>bond_style harmonic/shift
-bond_coeff 5 10.0 0.5 1.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>harmonic/shift</em> bond style is a shifted harmonic bond that uses
-the potential</p>
-<img alt="_images/bond_harmonic_shift.jpg" class="align-center" src="_images/bond_harmonic_shift.jpg" />
-<p>where r0 is the equilibrium bond distance, and rc the critical distance.
+
+
+<HR>
+
+<H3>bond_style harmonic/shift command 
+</H3>
+<H3>bond_style harmonic/shift/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>bond_style harmonic/shift 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>bond_style harmonic/shift
+bond_coeff 5 10.0 0.5 1.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>harmonic/shift</I> bond style is a shifted harmonic bond that uses
+the potential
+</P>
+<CENTER><IMG SRC = "Eqs/bond_harmonic_shift.jpg">
+</CENTER>
+<P>where r0 is the equilibrium bond distance, and rc the critical distance.
 The potential is -Umin at r0 and zero at rc. The spring constant is
-k = Umin / [ 2 (r0-rc)^2].</p>
-<p>The following coefficients must be defined for each bond type via the
-<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command as in the example above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li>Umin (energy)</li>
-<li>r0 (distance)</li>
-<li>rc (distance)</li>
-</ul>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+k = Umin / [ 2 (r0-rc)^2].
+</P>
+<P>The following coefficients must be defined for each bond type via the
+<A HREF = "bond_coeff.html">bond_coeff</A> command as in the example above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI>Umin (energy) 
+</UL>
+<UL><LI>r0 (distance) 
+</UL>
+<UL><LI>rc (distance) 
+</UL>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This bond style can only be used if LAMMPS was built with the
-USER-MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
-section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a>,
-<a class="reference internal" href="bond_harmonic.html"><em>bond_harmonic</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
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+</P>
+<P>This bond style can only be used if LAMMPS was built with the
+USER-MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
+section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "delete_bonds.html">delete_bonds</A>,
+<A HREF = "bond_harmonic.html">bond_harmonic</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/bond_harmonic_shift_cut.html b/doc/bond_harmonic_shift_cut.html
index 2452682832..9240cd1320 100644
--- a/doc/bond_harmonic_shift_cut.html
+++ b/doc/bond_harmonic_shift_cut.html
@@ -1,257 +1,84 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="bond-style-harmonic-shift-cut-command">
-<span id="index-0"></span><h1>bond_style harmonic/shift/cut command<a class="headerlink" href="#bond-style-harmonic-shift-cut-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="bond-style-harmonic-shift-cut-omp-command">
-<h1>bond_style harmonic/shift/cut/omp command<a class="headerlink" href="#bond-style-harmonic-shift-cut-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>bond_style harmonic/shift/cut
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>bond_style harmonic/shift/cut
-bond_coeff 5 10.0 0.5 1.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>harmonic/shift/cut</em> bond style is a shifted harmonic bond that
-uses the potential</p>
-<img alt="_images/bond_harmonic_shift_cut.jpg" class="align-center" src="_images/bond_harmonic_shift_cut.jpg" />
-<p>where r0 is the equilibrium bond distance, and rc the critical distance.
-The bond potential is zero for distances r &gt; rc. The potential is -Umin
-at r0 and zero at rc. The spring constant is k = Umin / [ 2 (r0-rc)^2].</p>
-<p>The following coefficients must be defined for each bond type via the
-<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command as in the example above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li>Umin (energy)</li>
-<li>r0 (distance)</li>
-<li>rc (distance)</li>
-</ul>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+
+
+<HR>
+
+<H3>bond_style harmonic/shift/cut command 
+</H3>
+<H3>bond_style harmonic/shift/cut/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>bond_style harmonic/shift/cut 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>bond_style harmonic/shift/cut
+bond_coeff 5 10.0 0.5 1.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>harmonic/shift/cut</I> bond style is a shifted harmonic bond that
+uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/bond_harmonic_shift_cut.jpg">
+</CENTER>
+<P>where r0 is the equilibrium bond distance, and rc the critical distance.
+The bond potential is zero for distances r > rc. The potential is -Umin
+at r0 and zero at rc. The spring constant is k = Umin / [ 2 (r0-rc)^2].
+</P>
+<P>The following coefficients must be defined for each bond type via the
+<A HREF = "bond_coeff.html">bond_coeff</A> command as in the example above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI>Umin (energy)
+<LI>r0 (distance)
+<LI>rc (distance) 
+</UL>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This bond style can only be used if LAMMPS was built with the
-USER-MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
-section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a>,
-<a class="reference internal" href="bond_harmonic.html"><em>bond_harmonic</em></a>,
-<code class="xref doc docutils literal"><span class="pre">bond_harmonicshift</span></code></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
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+<P><B>Restrictions:</B>
+</P>
+<P>This bond style can only be used if LAMMPS was built with the
+USER-MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
+section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "delete_bonds.html">delete_bonds</A>,
+<A HREF = "bond_harmonic.html">bond_harmonic</A>,
+<A HREF = "bond_harmonicshift.html">bond_harmonicshift</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/bond_hybrid.html b/doc/bond_hybrid.html
index db5d941601..1477766841 100644
--- a/doc/bond_hybrid.html
+++ b/doc/bond_hybrid.html
@@ -1,257 +1,79 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="bond-style-hybrid-command">
-<span id="index-0"></span><h1>bond_style hybrid command<a class="headerlink" href="#bond-style-hybrid-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>bond_style hybrid style1 style2 ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>style1,style2 = list of one or more bond styles</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>bond_style hybrid harmonic fene
+
+
+<HR>
+
+<H3>bond_style hybrid command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>bond_style hybrid style1 style2 ... 
+</PRE>
+<UL><LI>style1,style2 = list of one or more bond styles 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>bond_style hybrid harmonic fene
 bond_coeff 1 harmonic 80.0 1.2
-bond_coeff 2* fene 30.0 1.5 1.0 1.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>hybrid</em> style enables the use of multiple bond styles in one
+bond_coeff 2* fene 30.0 1.5 1.0 1.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>hybrid</I> style enables the use of multiple bond styles in one
 simulation.  A bond style is assigned to each bond type.  For example,
 bonds in a polymer flow (of bond type 1) could be computed with a
-<em>fene</em> potential and bonds in the wall boundary (of bond type 2) could
-be computed with a <em>harmonic</em> potential.  The assignment of bond type
-to style is made via the <a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command or in
-the data file.</p>
-<p>In the bond_coeff commands, the name of a bond style must be added
+<I>fene</I> potential and bonds in the wall boundary (of bond type 2) could
+be computed with a <I>harmonic</I> potential.  The assignment of bond type
+to style is made via the <A HREF = "bond_coeff.html">bond_coeff</A> command or in
+the data file.
+</P>
+<P>In the bond_coeff commands, the name of a bond style must be added
 after the bond type, with the remaining coefficients being those
 appropriate to that style.  In the example above, the 2 bond_coeff
-commands set bonds of bond type 1 to be computed with a <em>harmonic</em>
+commands set bonds of bond type 1 to be computed with a <I>harmonic</I>
 potential with coefficients 80.0, 1.2 for K, r0.  All other bond types
-(2-N) are computed with a <em>fene</em> potential with coefficients 30.0,
-1.5, 1.0, 1.0 for K, R0, epsilon, sigma.</p>
-<p>If bond coefficients are specified in the data file read via the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command, then the same rule applies.
-E.g. &#8220;harmonic&#8221; or &#8220;fene&#8221; must be added after the bond type, for each
-line in the &#8220;Bond Coeffs&#8221; section, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>Bond Coeffs
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>1 harmonic 80.0 1.2
+(2-N) are computed with a <I>fene</I> potential with coefficients 30.0,
+1.5, 1.0, 1.0 for K, R0, epsilon, sigma.
+</P>
+<P>If bond coefficients are specified in the data file read via the
+<A HREF = "read_data.html">read_data</A> command, then the same rule applies.
+E.g. "harmonic" or "fene" must be added after the bond type, for each
+line in the "Bond Coeffs" section, e.g.
+</P>
+<PRE>Bond Coeffs 
+</PRE>
+<PRE>1 harmonic 80.0 1.2
 2 fene 30.0 1.5 1.0 1.0
-...
-</pre></div>
-</div>
-<p>A bond style of <em>none</em> with no additional coefficients can be used in
+... 
+</PRE>
+<P>A bond style of <I>none</I> with no additional coefficients can be used in
 place of a bond style, either in a input script bond_coeff command or
 in the data file, if you desire to turn off interactions for specific
-bond types.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This bond style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
-<p>Unlike other bond styles, the hybrid bond style does not store bond
-coefficient info for individual sub-styles in a <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Thus when retarting a simulation from a restart
-file, you need to re-specify bond_coeff commands.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+bond types.
+</P>
+<HR>
 
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\ No newline at end of file
+<P><B>Restrictions:</B>
+</P>
+<P>This bond style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+</P>
+<P>Unlike other bond styles, the hybrid bond style does not store bond
+coefficient info for individual sub-styles in a <A HREF = "restart.html">binary restart
+files</A>.  Thus when retarting a simulation from a restart
+file, you need to re-specify bond_coeff commands.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "delete_bonds.html">delete_bonds</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/bond_morse.html b/doc/bond_morse.html
index dc5d320f23..38fd439571 100644
--- a/doc/bond_morse.html
+++ b/doc/bond_morse.html
@@ -1,252 +1,80 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="bond-style-morse-command">
-<span id="index-0"></span><h1>bond_style morse command<a class="headerlink" href="#bond-style-morse-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="bond-style-morse-omp-command">
-<h1>bond_style morse/omp command<a class="headerlink" href="#bond-style-morse-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>bond_style morse
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>bond_style morse
-bond_coeff 5 1.0 2.0 1.2
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>morse</em> bond style uses the potential</p>
-<img alt="_images/bond_morse.jpg" class="align-center" src="_images/bond_morse.jpg" />
-<p>where r0 is the equilibrium bond distance, alpha is a stiffness
-parameter, and D determines the depth of the potential well.</p>
-<p>The following coefficients must be defined for each bond type via the
-<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command as in the example above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li>D (energy)</li>
-<li>alpha (inverse distance)</li>
-<li>r0 (distance)</li>
-</ul>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+
+
+<HR>
+
+<H3>bond_style morse command 
+</H3>
+<H3>bond_style morse/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>bond_style morse 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>bond_style morse
+bond_coeff 5 1.0 2.0 1.2 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>morse</I> bond style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/bond_morse.jpg">
+</CENTER>
+<P>where r0 is the equilibrium bond distance, alpha is a stiffness
+parameter, and D determines the depth of the potential well.
+</P>
+<P>The following coefficients must be defined for each bond type via the
+<A HREF = "bond_coeff.html">bond_coeff</A> command as in the example above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI>D (energy)
+<LI>alpha (inverse distance)
+<LI>r0 (distance) 
+</UL>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This bond style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
-
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-          </div>
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-    <p>
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\ No newline at end of file
+<P><B>Restrictions:</B>
+</P>
+<P>This bond style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "delete_bonds.html">delete_bonds</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/bond_none.html b/doc/bond_none.html
index dcfad5e8bd..ed59eca4c2 100644
--- a/doc/bond_none.html
+++ b/doc/bond_none.html
@@ -1,218 +1,34 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="bond-style-none-command">
-<span id="index-0"></span><h1>bond_style none command<a class="headerlink" href="#bond-style-none-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>bond_style none
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>bond_style none
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Using a bond style of none means bond forces are not computed, even if
+
+
+<HR>
+
+<H3>bond_style none command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>bond_style none 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>bond_style none 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Using a bond style of none means bond forces are not computed, even if
 pairs of bonded atoms were listed in the data file read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-<p><strong>Related commands:</strong> none</p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
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+<A HREF = "read_data.html">read_data</A> command.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/bond_nonlinear.html b/doc/bond_nonlinear.html
index ee59d97828..f920a20e0e 100644
--- a/doc/bond_nonlinear.html
+++ b/doc/bond_nonlinear.html
@@ -1,254 +1,86 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<span id="index-0"></span><h1>bond_style nonlinear command<a class="headerlink" href="#bond-style-nonlinear-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="bond-style-nonlinear-omp-command">
-<h1>bond_style nonlinear/omp command<a class="headerlink" href="#bond-style-nonlinear-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>bond_style nonlinear
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>bond_style nonlinear
-bond_coeff 2 100.0 1.1 1.4
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>nonlinear</em> bond style uses the potential</p>
-<img alt="_images/bond_nonlinear.jpg" class="align-center" src="_images/bond_nonlinear.jpg" />
-<p>to define an anharmonic spring <a class="reference internal" href="#rector"><span>(Rector)</span></a> of equilibrium
-length r0 and maximum extension lamda.</p>
-<p>The following coefficients must be defined for each bond type via the
-<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command as in the example above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li>epsilon (energy)</li>
-<li>r0 (distance)</li>
-<li>lamda (distance)</li>
-</ul>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+
+
+<HR>
+
+<H3>bond_style nonlinear command 
+</H3>
+<H3>bond_style nonlinear/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>bond_style nonlinear 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>bond_style nonlinear
+bond_coeff 2 100.0 1.1 1.4 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>nonlinear</I> bond style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/bond_nonlinear.jpg">
+</CENTER>
+<P>to define an anharmonic spring <A HREF = "#Rector">(Rector)</A> of equilibrium
+length r0 and maximum extension lamda.
+</P>
+<P>The following coefficients must be defined for each bond type via the
+<A HREF = "bond_coeff.html">bond_coeff</A> command as in the example above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI>epsilon (energy)
+<LI>r0 (distance)
+<LI>lamda (distance) 
+</UL>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This bond style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="rector"><strong>(Rector)</strong> Rector, Van Swol, Henderson, Molecular Physics, 82, 1009 (1994).</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
+<P><B>Restrictions:</B>
+</P>
+<P>This bond style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "delete_bonds.html">delete_bonds</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
-           </div>
-          </div>
-          <footer>
-  
+<A NAME = "Rector"></A>
 
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
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-  
-
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-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
-
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-    <script type="text/javascript" src="_static/js/theme.js"></script>
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\ No newline at end of file
+<P><B>(Rector)</B> Rector, Van Swol, Henderson, Molecular Physics, 82, 1009 (1994).
+</P>
+</HTML>
diff --git a/doc/bond_quartic.html b/doc/bond_quartic.html
index e744669cb6..403af0aa18 100644
--- a/doc/bond_quartic.html
+++ b/doc/bond_quartic.html
@@ -1,286 +1,119 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="bond-style-quartic-command">
-<span id="index-0"></span><h1>bond_style quartic command<a class="headerlink" href="#bond-style-quartic-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="bond-style-quartic-omp-command">
-<h1>bond_style quartic/omp command<a class="headerlink" href="#bond-style-quartic-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>bond_style quartic
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>bond_style quartic
-bond_coeff 2 1200 -0.55 0.25 1.3 34.6878
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>quartic</em> bond style uses the potential</p>
-<img alt="_images/bond_quartic.jpg" class="align-center" src="_images/bond_quartic.jpg" />
-<p>to define a bond that can be broken as the simulation proceeds (e.g.
+
+
+<HR>
+
+<H3>bond_style quartic command 
+</H3>
+<H3>bond_style quartic/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>bond_style quartic 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>bond_style quartic
+bond_coeff 2 1200 -0.55 0.25 1.3 34.6878 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>quartic</I> bond style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/bond_quartic.jpg">
+</CENTER>
+<P>to define a bond that can be broken as the simulation proceeds (e.g.
 due to a polymer being stretched).  The sigma and epsilon used in the
-LJ portion of the formula are both set equal to 1.0 by LAMMPS.</p>
-<p>The following coefficients must be defined for each bond type via the
-<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command as in the example above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li>K (energy/distance^4)</li>
-<li>B1 (distance)</li>
-<li>B2 (distance)</li>
-<li>Rc (distance)</li>
-<li>U0 (energy)</li>
-</ul>
-<p>This potential was constructed to mimic the FENE bond potential for
+LJ portion of the formula are both set equal to 1.0 by LAMMPS.
+</P>
+<P>The following coefficients must be defined for each bond type via the
+<A HREF = "bond_coeff.html">bond_coeff</A> command as in the example above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI>K (energy/distance^4)
+<LI>B1 (distance)
+<LI>B2 (distance)
+<LI>Rc (distance)
+<LI>U0 (energy) 
+</UL>
+<P>This potential was constructed to mimic the FENE bond potential for
 coarse-grained polymer chains.  When monomers with sigma = epsilon =
 1.0 are used, the following choice of parameters gives a quartic
 potential that looks nearly like the FENE potential: K = 1200, B1 =
 -0.55, B2 = 0.25, Rc = 1.3, and U0 = 34.6878.  Different parameters
-can be specified using the <a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command, but
+can be specified using the <A HREF = "bond_coeff.html">bond_coeff</A> command, but
 you will need to choose them carefully so they form a suitable bond
-potential.</p>
-<p>Rc is the cutoff length at which the bond potential goes smoothly to a
-local maximum.  If a bond length ever becomes &gt; Rc, LAMMPS &#8220;breaks&#8221;
+potential.
+</P>
+<P>Rc is the cutoff length at which the bond potential goes smoothly to a
+local maximum.  If a bond length ever becomes > Rc, LAMMPS "breaks"
 the bond, which means two things.  First, the bond potential is turned
 off by setting its type to 0, and is no longer computed.  Second, a
 pairwise interaction between the two atoms is turned on, since they
-are no longer bonded.</p>
-<p>LAMMPS does the second task via a computational sleight-of-hand.  It
+are no longer bonded.
+</P>
+<P>LAMMPS does the second task via a computational sleight-of-hand.  It
 subtracts the pairwise interaction as part of the bond computation.
 When the bond breaks, the subtraction stops.  For this to work, the
 pairwise interaction must always be computed by the
-<a class="reference internal" href="pair_style.html"><em>pair_style</em></a> command, whether the bond is broken or
-not.  This means that <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> must be set
-to 1,1,1, as indicated as a restriction below.</p>
-<p>Note that when bonds are dumped to a file via the <a class="reference internal" href="dump.html"><em>dump local</em></a> command, bonds with type 0 are not included.  The
-<a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a> command can also be used to query the
-status of broken bonds or permanently delete them, e.g.:</p>
-<div class="highlight-python"><div class="highlight"><pre>delete_bonds all stats
-delete_bonds all bond 0 remove
-</pre></div>
-</div>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+<A HREF = "pair_style.html">pair_style</A> command, whether the bond is broken or
+not.  This means that <A HREF = "special_bonds.html">special_bonds</A> must be set
+to 1,1,1, as indicated as a restriction below.
+</P>
+<P>Note that when bonds are dumped to a file via the <A HREF = "dump.html">dump
+local</A> command, bonds with type 0 are not included.  The
+<A HREF = "delete_bonds.html">delete_bonds</A> command can also be used to query the
+status of broken bonds or permanently delete them, e.g.:
+</P>
+<PRE>delete_bonds all stats
+delete_bonds all bond 0 remove 
+</PRE>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This bond style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
-<p>The <em>quartic</em> style requires that <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>This bond style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+</P>
+<P>The <I>quartic</I> style requires that <A HREF = "special_bonds.html">special_bonds</A>
 parameters be set to 1,1,1.  Three- and four-body interactions (angle,
-dihedral, etc) cannot be used with <em>quartic</em> bonds.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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+dihedral, etc) cannot be used with <I>quartic</I> bonds.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "delete_bonds.html">delete_bonds</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/bond_style.html b/doc/bond_style.html
index 7848972ea5..135676886d 100644
--- a/doc/bond_style.html
+++ b/doc/bond_style.html
@@ -1,285 +1,109 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="bond-style-command">
-<span id="index-0"></span><h1>bond_style command<a class="headerlink" href="#bond-style-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>bond_style style args
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>none</em> or <em>hybrid</em> or <em>class2</em> or <em>fene</em> or <em>fene/expand</em> or         <em>harmonic</em> or <em>morse</em> or <em>nonlinear</em> or <em>quartic</em></li>
-</ul>
-<pre class="literal-block">
-args = none for any style except <em>hybrid</em>
-  <em>hybrid</em> args = list of one or more styles
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>bond_style harmonic
+
+
+<HR>
+
+<H3>bond_style command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>bond_style style args 
+</PRE>
+<UL><LI>style = <I>none</I> or <I>hybrid</I> or <I>class2</I> or <I>fene</I> or <I>fene/expand</I> or         <I>harmonic</I> or <I>morse</I> or <I>nonlinear</I> or <I>quartic</I> 
+</UL>
+<PRE>  args = none for any style except <I>hybrid</I>
+  <I>hybrid</I> args = list of one or more styles 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>bond_style harmonic
 bond_style fene
-bond_style hybrid harmonic fene
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Set the formula(s) LAMMPS uses to compute bond interactions between
+bond_style hybrid harmonic fene 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Set the formula(s) LAMMPS uses to compute bond interactions between
 pairs of atoms.  In LAMMPS, a bond differs from a pairwise
-interaction, which are set via the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a>
+interaction, which are set via the <A HREF = "pair_style.html">pair_style</A>
 command.  Bonds are defined between specified pairs of atoms and
 remain in force for the duration of the simulation (unless the bond
 breaks which is possible in some bond potentials).  The list of bonded
-atoms is read in by a <a class="reference internal" href="read_data.html"><em>read_data</em></a> or
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command from a data or restart file.
+atoms is read in by a <A HREF = "read_data.html">read_data</A> or
+<A HREF = "read_restart.html">read_restart</A> command from a data or restart file.
 By contrast, pair potentials are typically defined between all pairs
 of atoms within a cutoff distance and the set of active interactions
-changes over time.</p>
-<p>Hybrid models where bonds are computed using different bond potentials
-can be setup using the <em>hybrid</em> bond style.</p>
-<p>The coefficients associated with a bond style can be specified in a
-data or restart file or via the <a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command.</p>
-<p>All bond potentials store their coefficient data in binary restart
-files which means bond_style and <a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> commands
+changes over time.
+</P>
+<P>Hybrid models where bonds are computed using different bond potentials
+can be setup using the <I>hybrid</I> bond style.
+</P>
+<P>The coefficients associated with a bond style can be specified in a
+data or restart file or via the <A HREF = "bond_coeff.html">bond_coeff</A> command.
+</P>
+<P>All bond potentials store their coefficient data in binary restart
+files which means bond_style and <A HREF = "bond_coeff.html">bond_coeff</A> commands
 do not need to be re-specified in an input script that restarts a
-simulation.  See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for
+simulation.  See the <A HREF = "read_restart.html">read_restart</A> command for
 details on how to do this.  The one exception is that bond_style
-<em>hybrid</em> only stores the list of sub-styles in the restart file; bond
-coefficients need to be re-specified.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">When both a bond and pair style is defined, the
-<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command often needs to be used to
+<I>hybrid</I> only stores the list of sub-styles in the restart file; bond
+coefficients need to be re-specified.
+</P>
+<P>IMPORTANT NOTE: When both a bond and pair style is defined, the
+<A HREF = "special_bonds.html">special_bonds</A> command often needs to be used to
 turn off (or weight) the pairwise interaction that would otherwise
-exist between 2 bonded atoms.</p>
-</div>
-<p>In the formulas listed for each bond style, <em>r</em> is the distance
-between the 2 atoms in the bond.</p>
-<hr class="docutils" />
-<p>Here is an alphabetic list of bond styles defined in LAMMPS.  Click on
+exist between 2 bonded atoms.
+</P>
+<P>In the formulas listed for each bond style, <I>r</I> is the distance
+between the 2 atoms in the bond.
+</P>
+<HR>
+
+<P>Here is an alphabetic list of bond styles defined in LAMMPS.  Click on
 the style to display the formula it computes and coefficients
-specified by the associated <a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command.</p>
-<p>Note that there are also additional bond styles submitted by users
+specified by the associated <A HREF = "bond_coeff.html">bond_coeff</A> command.
+</P>
+<P>Note that there are also additional bond styles submitted by users
 which are included in the LAMMPS distribution.  The list of these with
-links to the individual styles are given in the bond section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
-<ul class="simple">
-<li><a class="reference internal" href="bond_none.html"><em>bond_style none</em></a> - turn off bonded interactions</li>
-<li><a class="reference internal" href="bond_hybrid.html"><em>bond_style hybrid</em></a> - define multiple styles of bond interactions</li>
-<li><a class="reference internal" href="bond_class2.html"><em>bond_style class2</em></a> - COMPASS (class 2) bond</li>
-<li><a class="reference internal" href="bond_fene.html"><em>bond_style fene</em></a> - FENE (finite-extensible non-linear elastic) bond</li>
-<li><a class="reference internal" href="bond_fene_expand.html"><em>bond_style fene/expand</em></a> - FENE bonds with variable size particles</li>
-<li><a class="reference internal" href="bond_harmonic.html"><em>bond_style harmonic</em></a> - harmonic bond</li>
-<li><a class="reference internal" href="bond_morse.html"><em>bond_style morse</em></a> - Morse bond</li>
-<li><a class="reference internal" href="bond_nonlinear.html"><em>bond_style nonlinear</em></a> - nonlinear bond</li>
-<li><a class="reference internal" href="bond_quartic.html"><em>bond_style quartic</em></a> - breakable quartic bond</li>
-<li><a class="reference internal" href="bond_table.html"><em>bond_style table</em></a> - tabulated by bond length</li>
-</ul>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>Bond styles can only be set for atom styles that allow bonds to be
-defined.</p>
-<p>Most bond styles are part of the MOLECULE package.  They are only
-enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.
+links to the individual styles are given in the bond section of <A HREF = "Section_commands.html#cmd_5">this
+page</A>.
+</P>
+<UL><LI><A HREF = "bond_none.html">bond_style none</A> - turn off bonded interactions
+<LI><A HREF = "bond_hybrid.html">bond_style hybrid</A> - define multiple styles of bond interactions 
+</UL>
+<UL><LI><A HREF = "bond_class2.html">bond_style class2</A> - COMPASS (class 2) bond
+<LI><A HREF = "bond_fene.html">bond_style fene</A> - FENE (finite-extensible non-linear elastic) bond
+<LI><A HREF = "bond_fene_expand.html">bond_style fene/expand</A> - FENE bonds with variable size particles
+<LI><A HREF = "bond_harmonic.html">bond_style harmonic</A> - harmonic bond
+<LI><A HREF = "bond_morse.html">bond_style morse</A> - Morse bond
+<LI><A HREF = "bond_nonlinear.html">bond_style nonlinear</A> - nonlinear bond
+<LI><A HREF = "bond_quartic.html">bond_style quartic</A> - breakable quartic bond
+<LI><A HREF = "bond_table.html">bond_style table</A> - tabulated by bond length 
+</UL>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>Bond styles can only be set for atom styles that allow bonds to be
+defined.
+</P>
+<P>Most bond styles are part of the MOLECULE package.  They are only
+enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
 The doc pages for individual bond potentials tell if it is part of a
-package.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>bond_style none</p>
-</div>
-</div>
-
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-        var DOCUMENTATION_OPTIONS = {
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-            VERSION:'15 May 2015 version',
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+package.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "delete_bonds.html">delete_bonds</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>bond_style none
+</P>
+</HTML>
diff --git a/doc/bond_table.html b/doc/bond_table.html
index 2579b044ec..fb92e239fe 100644
--- a/doc/bond_table.html
+++ b/doc/bond_table.html
@@ -1,205 +1,90 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-  <div class="section" id="bond-style-table-command">
-<span id="index-0"></span><h1>bond_style table command<a class="headerlink" href="#bond-style-table-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="bond-style-table-omp-command">
-<h1>bond_style table/omp command<a class="headerlink" href="#bond-style-table-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>bond_style table style N
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>linear</em> or <em>spline</em> = method of interpolation</li>
-<li>N = use N values in table</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>bond_style table linear 1000
-bond_coeff 1 file.table ENTRY1
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>table</em> creates interpolation tables of length <em>N</em> from bond
+
+
+<HR>
+
+<H3>bond_style table command 
+</H3>
+<H3>bond_style table/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>bond_style table style N 
+</PRE>
+<UL><LI>style = <I>linear</I> or <I>spline</I> = method of interpolation
+<LI>N = use N values in table 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>bond_style table linear 1000
+bond_coeff 1 file.table ENTRY1 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>table</I> creates interpolation tables of length <I>N</I> from bond
 potential and force values listed in a file(s) as a function of bond
-length.  The files are read by the <a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>
-command.</p>
-<p>The interpolation tables are created by fitting cubic splines to the
-file values and interpolating energy and force values at each of <em>N</em>
+length.  The files are read by the <A HREF = "bond_coeff.html">bond_coeff</A>
+command.
+</P>
+<P>The interpolation tables are created by fitting cubic splines to the
+file values and interpolating energy and force values at each of <I>N</I>
 distances.  During a simulation, these tables are used to interpolate
 energy and force values as needed.  The interpolation is done in one
-of 2 styles: <em>linear</em> or <em>spline</em>.</p>
-<p>For the <em>linear</em> style, the bond length is used to find 2 surrounding
+of 2 styles: <I>linear</I> or <I>spline</I>.
+</P>
+<P>For the <I>linear</I> style, the bond length is used to find 2 surrounding
 table values from which an energy or force is computed by linear
-interpolation.</p>
-<p>For the <em>spline</em> style, a cubic spline coefficients are computed and
-stored at each of the <em>N</em> values in the table.  The bond length is
+interpolation.
+</P>
+<P>For the <I>spline</I> style, a cubic spline coefficients are computed and
+stored at each of the <I>N</I> values in the table.  The bond length is
 used to find the appropriate set of coefficients which are used to
-evaluate a cubic polynomial which computes the energy or force.</p>
-<p>The following coefficients must be defined for each bond type via the
-<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command as in the example above.</p>
-<ul class="simple">
-<li>filename</li>
-<li>keyword</li>
-</ul>
-<p>The filename specifies a file containing tabulated energy and force
+evaluate a cubic polynomial which computes the energy or force.
+</P>
+<P>The following coefficients must be defined for each bond type via the
+<A HREF = "bond_coeff.html">bond_coeff</A> command as in the example above.
+</P>
+<UL><LI>filename
+<LI>keyword 
+</UL>
+<P>The filename specifies a file containing tabulated energy and force
 values.  The keyword specifies a section of the file.  The format of
-this file is described below.</p>
-<hr class="docutils" />
-<p>The format of a tabulated file is as follows (without the
-parenthesized comments):</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="c"># Bond potential for harmonic (one or more comment or blank lines)</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>HAM                           (keyword is the first text on line)
+this file is described below.
+</P>
+<HR>
+
+<P>The format of a tabulated file is as follows (without the
+parenthesized comments):
+</P>
+<PRE># Bond potential for harmonic (one or more comment or blank lines) 
+</PRE>
+<PRE>HAM                           (keyword is the first text on line)
 N 101 FP 0 0 EQ 0.5           (N, FP, EQ  parameters)
                               (blank line)
 1 0.00 338.0000 1352.0000     (index, bond-length, energy, force)
 2 0.01 324.6152 1324.9600
 ...
-101 1.00 338.0000 -1352.0000
-</pre></div>
-</div>
-<p>A section begins with a non-blank line whose 1st character is not a
-&#8220;#&#8221;; blank lines or lines starting with &#8220;#&#8221; can be used as comments
+101 1.00 338.0000 -1352.0000 
+</PRE>
+<P>A section begins with a non-blank line whose 1st character is not a
+"#"; blank lines or lines starting with "#" can be used as comments
 between sections.  The first line begins with a keyword which
 identifies the section.  The line can contain additional text, but the
 initial text must match the argument specified in the
-<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command.  The next line lists (in any
+<A HREF = "bond_coeff.html">bond_coeff</A> command.  The next line lists (in any
 order) one or more parameters for the table.  Each parameter is a
-keyword followed by one or more numeric values.</p>
-<p>The parameter &#8220;N&#8221; is required and its value is the number of table
-entries that follow.  Note that this may be different than the <em>N</em>
-specified in the <a class="reference internal" href="bond_style.html"><em>bond_style table</em></a> command.  Let
-Ntable = <em>N</em> in the bond_style command, and Nfile = &#8220;N&#8221; in the
+keyword followed by one or more numeric values.
+</P>
+<P>The parameter "N" is required and its value is the number of table
+entries that follow.  Note that this may be different than the <I>N</I>
+specified in the <A HREF = "bond_style.html">bond_style table</A> command.  Let
+Ntable = <I>N</I> in the bond_style command, and Nfile = "N" in the
 tabulated file.  What LAMMPS does is a preliminary interpolation by
 creating splines using the Nfile tabulated values as nodal points.  It
 uses these to interpolate as needed to generate energy and force
@@ -208,117 +93,68 @@ Ntable are then used as described above, when computing energy and
 force for individual bond lengths.  This means that if you want the
 interpolation tables of length Ntable to match exactly what is in the
 tabulated file (with effectively no preliminary interpolation), you
-should set Ntable = Nfile.</p>
-<p>The &#8220;FP&#8221; parameter is optional.  If used, it is followed by two values
+should set Ntable = Nfile.
+</P>
+<P>The "FP" parameter is optional.  If used, it is followed by two values
 fplo and fphi, which are the derivatives of the force at the innermost
 and outermost bond lengths.  These values are needed by the spline
-construction routines.  If not specified by the &#8220;FP&#8221; parameter, they
+construction routines.  If not specified by the "FP" parameter, they
 are estimated (less accurately) by the first two and last two force
-values in the table.</p>
-<p>The &#8220;EQ&#8221; parameter is also optional.  If used, it is followed by a the
-equilibrium bond length, which is used, for example, by the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command.  If not used, the equilibrium bond
-length is set to 0.0.</p>
-<p>Following a blank line, the next N lines list the tabulated values.
+values in the table.
+</P>
+<P>The "EQ" parameter is also optional.  If used, it is followed by a the
+equilibrium bond length, which is used, for example, by the <A HREF = "fix_shake.html">fix
+shake</A> command.  If not used, the equilibrium bond
+length is set to 0.0.
+</P>
+<P>Following a blank line, the next N lines list the tabulated values.
 On each line, the 1st value is the index from 1 to N, the 2nd value is
 the bond length r (in distance units), the 3rd value is the energy (in
 energy units), and the 4th is the force (in force units).  The bond
 lengths must range from a LO value to a HI value, and increase from
 one line to the next.  If the actual bond length is ever smaller than
 the LO value or larger than the HI value, then the bond energy and
-force is evaluated as if the bond were the LO or HI length.</p>
-<p>Note that one file can contain many sections, each with a tabulated
+force is evaluated as if the bond were the LO or HI length.
+</P>
+<P>Note that one file can contain many sections, each with a tabulated
 potential.  LAMMPS reads the file section by section until it finds
-one that matches the specified keyword.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+one that matches the specified keyword.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This bond style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
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\ No newline at end of file
+<P><B>Restrictions:</B>
+</P>
+<P>This bond style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "delete_bonds.html">delete_bonds</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/boundary.html b/doc/boundary.html
index ddb828d6d1..a427194ee1 100644
--- a/doc/boundary.html
+++ b/doc/boundary.html
@@ -1,282 +1,106 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="boundary-command">
-<span id="index-0"></span><h1>boundary command<a class="headerlink" href="#boundary-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>boundary x y z
-</pre></div>
-</div>
-<ul class="simple">
-<li>x,y,z = <em>p</em> or <em>s</em> or <em>f</em> or <em>m</em>, one or two letters</li>
-</ul>
-<pre class="literal-block">
-<em>p</em> is periodic
-  <em>f</em> is non-periodic and fixed
-  <em>s</em> is non-periodic and shrink-wrapped
-  <em>m</em> is non-periodic and shrink-wrapped with a minimum value
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>boundary p p f
+
+
+<HR>
+
+<H3>boundary command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>boundary x y z 
+</PRE>
+<UL><LI>x,y,z = <I>p</I> or <I>s</I> or <I>f</I> or <I>m</I>, one or two letters 
+
+<PRE>  <I>p</I> is periodic
+  <I>f</I> is non-periodic and fixed
+  <I>s</I> is non-periodic and shrink-wrapped
+  <I>m</I> is non-periodic and shrink-wrapped with a minimum value 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>boundary p p f
 boundary p fs p
-boundary s f fm
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Set the style of boundaries for the global simulation box in each
+boundary s f fm 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Set the style of boundaries for the global simulation box in each
 dimension.  A single letter assigns the same style to both the lower
 and upper face of the box.  Two letters assigns the first style to the
 lower face and the second style to the upper face.  The initial size
-of the simulation box is set by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>,
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a>, or <a class="reference internal" href="create_box.html"><em>create_box</em></a>
-commands.</p>
-<p>The style <em>p</em> means the box is periodic, so that particles interact
+of the simulation box is set by the <A HREF = "read_data.html">read_data</A>,
+<A HREF = "read_restart.html">read_restart</A>, or <A HREF = "create_box.html">create_box</A>
+commands.
+</P>
+<P>The style <I>p</I> means the box is periodic, so that particles interact
 across the boundary, and they can exit one end of the box and re-enter
 the other end.  A periodic dimension can change in size due to
-constant pressure boundary conditions or box deformation (see the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> and <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> commands).  The <em>p</em>
-style must be applied to both faces of a dimension.</p>
-<p>The styles <em>f</em>, <em>s</em>, and <em>m</em> mean the box is non-periodic, so that
+constant pressure boundary conditions or box deformation (see the <A HREF = "fix_nh.html">fix
+npt</A> and <A HREF = "fix_deform.html">fix deform</A> commands).  The <I>p</I>
+style must be applied to both faces of a dimension.
+</P>
+<P>The styles <I>f</I>, <I>s</I>, and <I>m</I> mean the box is non-periodic, so that
 particles do not interact across the boundary and do not move from one
-side of the box to the other.</p>
-<p>For style <em>f</em>, the position of the face is fixed.  If an atom moves
+side of the box to the other.
+</P>
+<P>For style <I>f</I>, the position of the face is fixed.  If an atom moves
 outside the face it will be deleted on the next timestep that
 reneighboring occurs.  This will typically generate an error unless
-you have set the <a class="reference internal" href="thermo_modify.html"><em>thermo_modify lost</em></a> option to
-allow for lost atoms.</p>
-<p>For style <em>s</em>, the position of the face is set so as to encompass the
+you have set the <A HREF = "thermo_modify.html">thermo_modify lost</A> option to
+allow for lost atoms.
+</P>
+<P>For style <I>s</I>, the position of the face is set so as to encompass the
 atoms in that dimension (shrink-wrapping), no matter how far they
-move.</p>
-<p>For style <em>m</em>, shrink-wrapping occurs, but is bounded by the value
+move.
+</P>
+<P>For style <I>m</I>, shrink-wrapping occurs, but is bounded by the value
 specified in the data or restart file or set by the
-<a class="reference internal" href="create_box.html"><em>create_box</em></a> command.  For example, if the upper z
+<A HREF = "create_box.html">create_box</A> command.  For example, if the upper z
 face has a value of 50.0 in the data file, the face will always be
 positioned at 50.0 or above, even if the maximum z-extent of all the
 atoms becomes less than 50.0.  This can be useful if you start a
 simulation with an empty box or if you wish to leave room on one side
-of the box, e.g. for atoms to evaporate from a surface.</p>
-<p>For triclinic (non-orthogonal) simulation boxes, if the 2nd dimension
+of the box, e.g. for atoms to evaporate from a surface.
+</P>
+<P>For triclinic (non-orthogonal) simulation boxes, if the 2nd dimension
 of a tilt factor (e.g. y for xy) is periodic, then the periodicity is
 enforced with the tilt factor offset.  If the 1st dimension is
 shrink-wrapped, then the shrink wrapping is applied to the tilted box
 face, to encompass the atoms.  E.g. for a positive xy tilt, the xlo
 and xhi faces of the box are planes tilting in the +y direction as y
 increases.  These tilted planes are shrink-wrapped around the atoms to
-determine the x extent of the box.</p>
-<p>See <a class="reference internal" href="Section_howto.html#howto-12"><span>Section_howto 12</span></a> of the doc pages
+determine the x extent of the box.
+</P>
+<P>See <A HREF = "Section_howto.html#howto_12">Section_howto 12</A> of the doc pages
 for a geometric description of triclinic boxes, as defined by LAMMPS,
 and how to transform these parameters to and from other commonly used
-triclinic representations.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command cannot be used after the simulation box is defined by a
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="create_box.html"><em>create_box</em></a> command or
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command.  See the
-<a class="reference internal" href="change_box.html"><em>change_box</em></a> command for how to change the simulation
-box boundaries after it has been defined.</p>
-<p>For 2d simulations, the z dimension must be periodic.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p>See the <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a> command for a discussion
-of lost atoms.</p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>boundary p p p
-</pre></div>
-</div>
-</div>
-</div>
-
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+triclinic representations.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This command cannot be used after the simulation box is defined by a
+<A HREF = "read_data.html">read_data</A> or <A HREF = "create_box.html">create_box</A> command or
+<A HREF = "read_restart.html">read_restart</A> command.  See the
+<A HREF = "change_box.html">change_box</A> command for how to change the simulation
+box boundaries after it has been defined.
+</P>
+<P>For 2d simulations, the z dimension must be periodic.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P>See the <A HREF = "thermo_modify.html">thermo_modify</A> command for a discussion
+of lost atoms.
+</P>
+<P><B>Default:</B>
+</P>
+<PRE>boundary p p p 
+</PRE>
+</HTML>
diff --git a/doc/box.html b/doc/box.html
index 927b77c223..162087c7ff 100644
--- a/doc/box.html
+++ b/doc/box.html
@@ -1,246 +1,69 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-            
-  <div class="section" id="box-command">
-<span id="index-0"></span><h1>box command<a class="headerlink" href="#box-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>box keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>one or more keyword/value pairs may be appended</li>
-<li>keyword = <em>tilt</em></li>
-</ul>
-<pre class="literal-block">
-<em>tilt</em> value = <em>small</em> or <em>large</em>
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>box tilt large
-box tilt small
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Set attributes of the simulation box.</p>
-<p>For triclinic (non-orthogonal) simulation boxes, the <em>tilt</em> keyword
+
+
+<HR>
+
+<H3>box command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>box keyword value ... 
+</PRE>
+<UL><LI>one or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>tilt</I> 
+
+<PRE>  <I>tilt</I> value = <I>small</I> or <I>large</I> 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>box tilt large
+box tilt small 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Set attributes of the simulation box.
+</P>
+<P>For triclinic (non-orthogonal) simulation boxes, the <I>tilt</I> keyword
 allows simulation domains to be created with arbitrary tilt factors,
-e.g. via the <a class="reference internal" href="create_box.html"><em>create_box</em></a> or
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> commands.  Tilt factors determine how
-skewed the triclinic box is; see <a class="reference internal" href="Section_howto.html#howto-12"><span>this section</span></a> of the manual for a discussion of
-triclinic boxes in LAMMPS.</p>
-<p>LAMMPS normally requires that no tilt factor can skew the box more
+e.g. via the <A HREF = "create_box.html">create_box</A> or
+<A HREF = "read_data.html">read_data</A> commands.  Tilt factors determine how
+skewed the triclinic box is; see <A HREF = "Section_howto.html#howto_12">this
+section</A> of the manual for a discussion of
+triclinic boxes in LAMMPS.
+</P>
+<P>LAMMPS normally requires that no tilt factor can skew the box more
 than half the distance of the parallel box length, which is the 1st
-dimension in the tilt factor (x for xz).  If <em>tilt</em> is set to
-<em>small</em>, which is the default, then an error will be
-generated if a box is created which exceeds this limit.  If <em>tilt</em>
-is set to <em>large</em>, then no limit is enforced.  You can create
-a box with any tilt factors you wish.</p>
-<p>Note that if a simulation box has a large tilt factor, LAMMPS will run
+dimension in the tilt factor (x for xz).  If <I>tilt</I> is set to
+<I>small</I>, which is the default, then an error will be
+generated if a box is created which exceeds this limit.  If <I>tilt</I>
+is set to <I>large</I>, then no limit is enforced.  You can create
+a box with any tilt factors you wish.
+</P>
+<P>Note that if a simulation box has a large tilt factor, LAMMPS will run
 less efficiently, due to the large volume of communication needed to
-acquire ghost atoms around a processor&#8217;s irregular-shaped sub-domain.
+acquire ghost atoms around a processor's irregular-shaped sub-domain.
 For extreme values of tilt, LAMMPS may also lose atoms and generate an
-error.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command cannot be used after the simulation box is defined by a
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="create_box.html"><em>create_box</em></a> command or
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command.</p>
-<p><strong>Related commands:</strong> none</p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The default value is tilt = small.</p>
-</div>
-</div>
-
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+error.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This command cannot be used after the simulation box is defined by a
+<A HREF = "read_data.html">read_data</A> or <A HREF = "create_box.html">create_box</A> command or
+<A HREF = "read_restart.html">read_restart</A> command.
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><B>Default:</B>
+</P>
+<P>The default value is tilt = small.
+</P>
+</HTML>
diff --git a/doc/change_box.html b/doc/change_box.html
index 965a0e2b13..c40a3f588b 100644
--- a/doc/change_box.html
+++ b/doc/change_box.html
@@ -1,188 +1,69 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="change-box-command">
-<span id="index-0"></span><h1>change_box command<a class="headerlink" href="#change-box-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>change_box group-ID parameter args ... keyword args ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>group-ID = ID of group of atoms to (optionally) displace</li>
-<li>one or more parameter/arg pairs may be appended</li>
-</ul>
-<pre class="literal-block">
-parameter = <em>x</em> or <em>y</em> or <em>z</em> or <em>xy</em> or <em>xz</em> or <em>yz</em> or <em>boundary</em> or <em>ortho</em> or <em>triclinic</em> or <em>set</em> or <em>remap</em>
-  <em>x</em>, <em>y</em>, <em>z</em> args = style value(s)
-    style = <em>final</em> or <em>delta</em> or <em>scale</em> or <em>volume</em>
-      <em>final</em> values = lo hi
+
+
+<HR>
+
+<H3>change_box command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>change_box group-ID parameter args ... keyword args ... 
+</PRE>
+<UL><LI>group-ID = ID of group of atoms to (optionally) displace 
+
+<LI>one or more parameter/arg pairs may be appended 
+
+<PRE>parameter = <I>x</I> or <I>y</I> or <I>z</I> or <I>xy</I> or <I>xz</I> or <I>yz</I> or <I>boundary</I> or <I>ortho</I> or <I>triclinic</I> or <I>set</I> or <I>remap</I>
+  <I>x</I>, <I>y</I>, <I>z</I> args = style value(s)
+    style = <I>final</I> or <I>delta</I> or <I>scale</I> or <I>volume</I>
+      <I>final</I> values = lo hi
         lo hi = box boundaries after displacement (distance units)
-      <em>delta</em> values = dlo dhi
+      <I>delta</I> values = dlo dhi
         dlo dhi = change in box boundaries after displacement (distance units)
-      <em>scale</em> values = factor
+      <I>scale</I> values = factor
         factor = multiplicative factor for change in box length after displacement
-      <em>volume</em> value = none = adjust this dim to preserve volume of system
-  <em>xy</em>, <em>xz</em>, <em>yz</em> args = style value
-    style = <em>final</em> or <em>delta</em>
-      <em>final</em> value = tilt
+      <I>volume</I> value = none = adjust this dim to preserve volume of system
+  <I>xy</I>, <I>xz</I>, <I>yz</I> args = style value
+    style = <I>final</I> or <I>delta</I>
+      <I>final</I> value = tilt
         tilt = tilt factor after displacement (distance units)
-      <em>delta</em> value = dtilt
+      <I>delta</I> value = dtilt
         dtilt = change in tilt factor after displacement (distance units)
-  <em>boundary</em> args = x y z
-    x,y,z = <em>p</em> or <em>s</em> or <em>f</em> or <em>m</em>, one or two letters
-    <em>p</em> is periodic
-    <em>f</em> is non-periodic and fixed
-    <em>s</em> is non-periodic and shrink-wrapped
-    <em>m</em> is non-periodic and shrink-wrapped with a minimum value
-  <em>ortho</em> args = none = change box to orthogonal
-  <em>triclinic</em> args = none = change box to triclinic
-  <em>set</em> args = none = store state of current box
-  <em>remap</em> args = none = remap atom coords from last saved state to current box
-</pre>
-<ul class="simple">
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>units</em></li>
-</ul>
-<pre class="literal-block">
-<em>units</em> value = <em>lattice</em> or <em>box</em>
+  <I>boundary</I> args = x y z
+    x,y,z = <I>p</I> or <I>s</I> or <I>f</I> or <I>m</I>, one or two letters
+    <I>p</I> is periodic
+    <I>f</I> is non-periodic and fixed
+    <I>s</I> is non-periodic and shrink-wrapped
+    <I>m</I> is non-periodic and shrink-wrapped with a minimum value
+  <I>ortho</I> args = none = change box to orthogonal
+  <I>triclinic</I> args = none = change box to triclinic
+  <I>set</I> args = none = store state of current box
+  <I>remap</I> args = none = remap atom coords from last saved state to current box 
+</PRE>
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>units</I> 
+
+<PRE>  <I>units</I> value = <I>lattice</I> or <I>box</I>
     lattice = distances are defined in lattice units
-    box = distances are defined in simulation box units
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>change_box all xy final -2.0 z final 0.0 5.0 boundary p p f remap units box
-change_box all x scale 1.1 y volume z volume remap
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Change the volume and/or shape and/or boundary conditions for the
+    box = distances are defined in simulation box units 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>change_box all xy final -2.0 z final 0.0 5.0 boundary p p f remap units box
+change_box all x scale 1.1 y volume z volume remap 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Change the volume and/or shape and/or boundary conditions for the
 simulation box.  Orthogonal simulation boxes have 3 adjustable size
 parameters (x,y,z).  Triclinic (non-orthogonal) simulation boxes have
 6 adjustable size/shape parameters (x,y,z,xy,xz,yz).  Any or all of
@@ -190,59 +71,60 @@ them can be adjusted independently by this command.  Thus it can be
 used to expand or contract a box, or to apply a shear strain to a
 non-orthogonal box.  It can also be used to change the boundary
 conditions for the simulation box, similar to the
-<a class="reference internal" href="boundary.html"><em>boundary</em></a> command.</p>
-<p>The size and shape of the initial simulation box are specified by the
-<a class="reference internal" href="create_box.html"><em>create_box</em></a> or <a class="reference internal" href="read_data.html"><em>read_data</em></a> or
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command used to setup the simulation.
+<A HREF = "boundary.html">boundary</A> command.
+</P>
+<P>The size and shape of the initial simulation box are specified by the
+<A HREF = "create_box.html">create_box</A> or <A HREF = "read_data.html">read_data</A> or
+<A HREF = "read_restart.html">read_restart</A> command used to setup the simulation.
 The size and shape may be altered by subsequent runs, e.g. by use of
-the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> or <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> commands.
-The <a class="reference internal" href="create_box.html"><em>create_box</em></a>, <a class="reference internal" href="read_data.html"><em>read data</em></a>, and
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands also determine whether the
+the <A HREF = "fix_nh.html">fix npt</A> or <A HREF = "fix_deform.html">fix deform</A> commands.
+The <A HREF = "create_box.html">create_box</A>, <A HREF = "read_data.html">read data</A>, and
+<A HREF = "read_restart.html">read_restart</A> commands also determine whether the
 simulation box is orthogonal or triclinic and their doc pages explain
-the meaning of the xy,xz,yz tilt factors.</p>
-<p>See <a class="reference internal" href="Section_howto.html#howto-12"><span>Section_howto 12</span></a> of the doc pages
+the meaning of the xy,xz,yz tilt factors.
+</P>
+<P>See <A HREF = "Section_howto.html#howto_12">Section_howto 12</A> of the doc pages
 for a geometric description of triclinic boxes, as defined by LAMMPS,
 and how to transform these parameters to and from other commonly used
-triclinic representations.</p>
-<p>The keywords used in this command are applied sequentially to the
-simulation box and the atoms in it, in the order specified.</p>
-<p>Before the sequence of keywords are invoked, the current box
-size/shape is stored, in case a <em>remap</em> keyword is used to map the
+triclinic representations.
+</P>
+<P>The keywords used in this command are applied sequentially to the
+simulation box and the atoms in it, in the order specified.
+</P>
+<P>Before the sequence of keywords are invoked, the current box
+size/shape is stored, in case a <I>remap</I> keyword is used to map the
 atom coordinates from a previously stored box size/shape to the
-current one.</p>
-<p>After all the keywords have been processed, any shrink-wrap boundary
-conditions are invoked (see the <a class="reference internal" href="boundary.html"><em>boundary</em></a> command)
+current one.
+</P>
+<P>After all the keywords have been processed, any shrink-wrap boundary
+conditions are invoked (see the <A HREF = "boundary.html">boundary</A> command)
 which may change simulation box boundaries, and atoms are migrated to
-new owning processors.</p>
-<p>IMPORTANT_NOTE: This means that you cannot use the change_box command
+new owning processors.
+</P>
+<P>IMPORTANT_NOTE: This means that you cannot use the change_box command
 to enlarge a shrink-wrapped box, e.g. to make room to insert more
-atoms via the <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command, because the
+atoms via the <A HREF = "create_atoms.html">create_atoms</A> command, because the
 simulation box will be re-shrink-wrapped before the change_box command
 completes.  Instead you could do something like this, assuming the
 simulation box is non-periodic and atoms extend from 0 to 20 in all
-dimensions:</p>
-<div class="highlight-python"><div class="highlight"><pre>change_box all x final -10 20
-create_atoms 1 single -5 5 5   # this will fail to insert an atom
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>change_box all x final -10 20 boundary f s s
+dimensions:
+</P>
+<PRE>change_box all x final -10 20
+create_atoms 1 single -5 5 5   # this will fail to insert an atom 
+</PRE>
+<PRE>change_box all x final -10 20 boundary f s s
 create_atoms 1 single -5 5 5
-change_box boundary s s s      # this will work
-</pre></div>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Unlike the earlier &#8220;displace_box&#8221; version of this
+change_box boundary s s s      # this will work 
+</PRE>
+<P>IMPORTANT NOTE: Unlike the earlier "displace_box" version of this
 command, atom remapping is NOT performed by default.  This command
 allows remapping to be done in a more general way, exactly when you
 specify it (zero or more times) in the sequence of transformations.
-Thus if you do not use the <em>remap</em> keyword, atom coordinates will not
+Thus if you do not use the <I>remap</I> keyword, atom coordinates will not
 be changed even if the box size/shape changes.  If a uniformly
-strained state is desired, the <em>remap</em> keyword should be specified.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">It is possible to lose atoms with this command.
+strained state is desired, the <I>remap</I> keyword should be specified.
+</P>
+<P>IMPORTANT NOTE: It is possible to lose atoms with this command.
 E.g. by changing the box without remapping the atoms, and having atoms
 end up outside of non-periodic boundaries.  It is also possible to
 alter bonds between atoms straddling a boundary in bad ways.  E.g. by
@@ -250,95 +132,101 @@ converting a boundary from periodic to non-periodic.  It is also
 possible when remapping atoms to put them (nearly) on top of each
 other.  E.g. by converting a boundary from non-periodic to periodic.
 All of these will typically lead to bad dynamics and/or generate error
-messages.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The simulation box size/shape can be changed by
+messages.
+</P>
+<P>IMPORTANT NOTE: The simulation box size/shape can be changed by
 arbitrarily large amounts by this command.  This is not a problem,
 except that the mapping of processors to the simulation box is not
 changed from its initial 3d configuration; see the
-<a class="reference internal" href="processors.html"><em>processors</em></a> command.  Thus, if the box size/shape
+<A HREF = "processors.html">processors</A> command.  Thus, if the box size/shape
 changes dramatically, the mapping of processors to the simulation box
-may not end up as optimal as the initial mapping attempted to be.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Because the keywords used in this command are applied
+may not end up as optimal as the initial mapping attempted to be.
+</P>
+<P>IMPORTANT NOTE: Because the keywords used in this command are applied
 one at a time to the simulation box and the atoms in it, care must be
 taken with triclinic cells to avoid exceeding the limits on skew after
 each transformation in the sequence.  If skew is exceeded before the
 final transformation this can be avoided by changing the order of the
 sequence, or breaking the transformation into two or more smaller
 transformations.  For more information on the allowed limits for box
-skew see the discussion on triclinic boxes on <a class="reference internal" href="Section_howto.html#howto-12"><span>this page</span></a>.</p>
-</div>
-<hr class="docutils" />
-<p>For the <em>x</em>, <em>y</em>, and <em>z</em> parameters, this is the meaning of their
-styles and values.</p>
-<p>For style <em>final</em>, the final lo and hi box boundaries of a dimension
+skew see the discussion on triclinic boxes on <A HREF = "Section_howto.html#howto_12">this
+page</A>.
+</P>
+<HR>
+
+<P>For the <I>x</I>, <I>y</I>, and <I>z</I> parameters, this is the meaning of their
+styles and values.
+</P>
+<P>For style <I>final</I>, the final lo and hi box boundaries of a dimension
 are specified.  The values can be in lattice or box distance units.
-See the discussion of the units keyword below.</p>
-<p>For style <em>delta</em>, plus or minus changes in the lo/hi box boundaries
+See the discussion of the units keyword below.
+</P>
+<P>For style <I>delta</I>, plus or minus changes in the lo/hi box boundaries
 of a dimension are specified.  The values can be in lattice or box
-distance units.  See the discussion of the units keyword below.</p>
-<p>For style <em>scale</em>, a multiplicative factor to apply to the box length
+distance units.  See the discussion of the units keyword below.
+</P>
+<P>For style <I>scale</I>, a multiplicative factor to apply to the box length
 of a dimension is specified.  For example, if the initial box length
 is 10, and the factor is 1.1, then the final box length will be 11.  A
-factor less than 1.0 means compression.</p>
-<p>The <em>volume</em> style changes the specified dimension in such a way that
+factor less than 1.0 means compression.
+</P>
+<P>The <I>volume</I> style changes the specified dimension in such a way that
 the overall box volume remains constant with respect to the operation
-performed by the preceding keyword.  The <em>volume</em> style can only be
+performed by the preceding keyword.  The <I>volume</I> style can only be
 used following a keyword that changed the volume, which is any of the
-<em>x</em>, <em>y</em>, <em>z</em> keywords.  If the preceding keyword &#8220;key&#8221; had a <em>volume</em>
+<I>x</I>, <I>y</I>, <I>z</I> keywords.  If the preceding keyword "key" had a <I>volume</I>
 style, then both it and the current keyword apply to the keyword
-preceding &#8220;key&#8221;.  I.e. this sequence of keywords is allowed:</p>
-<div class="highlight-python"><div class="highlight"><pre>change_box all x scale 1.1 y volume z volume
-</pre></div>
-</div>
-<p>The <em>volume</em> style changes the associated dimension so that the
+preceding "key".  I.e. this sequence of keywords is allowed:
+</P>
+<PRE>change_box all x scale 1.1 y volume z volume 
+</PRE>
+<P>The <I>volume</I> style changes the associated dimension so that the
 overall box volume is unchanged relative to its value before the
-preceding keyword was invoked.</p>
-<p>If the following command is used, then the z box length will shrink by
-the same 1.1 factor the x box length was increased by:</p>
-<div class="highlight-python"><div class="highlight"><pre>change_box all x scale 1.1 z volume
-</pre></div>
-</div>
-<p>If the following command is used, then the y,z box lengths will each
+preceding keyword was invoked. 
+</P>
+<P>If the following command is used, then the z box length will shrink by
+the same 1.1 factor the x box length was increased by:
+</P>
+<PRE>change_box all x scale 1.1 z volume 
+</PRE>
+<P>If the following command is used, then the y,z box lengths will each
 shrink by sqrt(1.1) to keep the volume constant.  In this case, the
 y,z box lengths shrink so as to keep their relative aspect ratio
-constant:</p>
-<div class="highlight-python"><div class="highlight"><pre>change_box all&quot;x scale 1.1 y volume z volume
-</pre></div>
-</div>
-<p>If the following command is used, then the final box will be a factor
+constant:
+</P>
+<PRE>change_box all"x scale 1.1 y volume z volume 
+</PRE>
+<P>If the following command is used, then the final box will be a factor
 of 10% larger in x and y, and a factor of 21% smaller in z, so as to
-keep the volume constant:</p>
-<div class="highlight-python"><div class="highlight"><pre>change_box all x scale 1.1 z volume y scale 1.1 z volume
-</pre></div>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">For solids or liquids, when one dimension of the box
+keep the volume constant:
+</P>
+<PRE>change_box all x scale 1.1 z volume y scale 1.1 z volume 
+</PRE>
+<P>IMPORTANT NOTE: For solids or liquids, when one dimension of the box
 is expanded, it may be physically undesirable to hold the other 2 box
 lengths constant since that implies a density change.  For solids,
-adjusting the other dimensions via the <em>volume</em> style may make
+adjusting the other dimensions via the <I>volume</I> style may make
 physical sense (just as for a liquid), but may not be correct for
-materials and potentials whose Poisson ratio is not 0.5.</p>
-</div>
-<p>For the <em>scale</em> and <em>volume</em> styles, the box length is expanded or
-compressed around its mid point.</p>
-<hr class="docutils" />
-<p>For the <em>xy</em>, <em>xz</em>, and <em>yz</em> parameters, this is the meaning of their
+materials and potentials whose Poisson ratio is not 0.5.
+</P>
+<P>For the <I>scale</I> and <I>volume</I> styles, the box length is expanded or
+compressed around its mid point.
+</P>
+<HR>
+
+<P>For the <I>xy</I>, <I>xz</I>, and <I>yz</I> parameters, this is the meaning of their
 styles and values.  Note that changing the tilt factors of a triclinic
-box does not change its volume.</p>
-<p>For style <em>final</em>, the final tilt factor is specified.  The value
+box does not change its volume.
+</P>
+<P>For style <I>final</I>, the final tilt factor is specified.  The value
 can be in lattice or box distance units.  See the discussion of the
-units keyword below.</p>
-<p>For style <em>delta</em>, a plus or minus change in the tilt factor is
+units keyword below.
+</P>
+<P>For style <I>delta</I>, a plus or minus change in the tilt factor is
 specified.  The value can be in lattice or box distance units.  See
-the discussion of the units keyword below.</p>
-<p>All of these styles change the xy, xz, yz tilt factors.  In LAMMPS,
+the discussion of the units keyword below.
+</P>
+<P>All of these styles change the xy, xz, yz tilt factors.  In LAMMPS,
 tilt factors (xy,xz,yz) for triclinic boxes are required to be no more
 than half the distance of the parallel box length.  For example, if
 xlo = 2 and xhi = 12, then the x box length is 10 and the xy tilt
@@ -347,152 +235,108 @@ between -(xhi-xlo)/2 and +(yhi-ylo)/2.  Note that this is not a
 limitation, since if the maximum tilt factor is 5 (as in this
 example), then configurations with tilt = ..., -15, -5, 5, 15, 25,
 ... are all equivalent.  Any tilt factor specified by this command
-must be within these limits.</p>
-<hr class="docutils" />
-<p>The <em>boundary</em> keyword takes arguments that have exactly the same
-meaning as they do for the <a class="reference internal" href="boundary.html"><em>boundary</em></a> command.  In each
+must be within these limits.
+</P>
+<HR>
+
+<P>The <I>boundary</I> keyword takes arguments that have exactly the same
+meaning as they do for the <A HREF = "boundary.html">boundary</A> command.  In each
 dimension, a single letter assigns the same style to both the lower
 and upper face of the box.  Two letters assigns the first style to the
-lower face and the second style to the upper face.</p>
-<p>The style <em>p</em> means the box is periodic; the other styles mean
-non-periodic. For style <em>f</em>, the position of the face is fixed.  For
-style <em>s</em>, the position of the face is set so as to encompass the
+lower face and the second style to the upper face.
+</P>
+<P>The style <I>p</I> means the box is periodic; the other styles mean
+non-periodic. For style <I>f</I>, the position of the face is fixed.  For
+style <I>s</I>, the position of the face is set so as to encompass the
 atoms in that dimension (shrink-wrapping), no matter how far they
-move.  For style <em>m</em>, shrink-wrapping occurs, but is bounded by the
+move.  For style <I>m</I>, shrink-wrapping occurs, but is bounded by the
 current box edge in that dimension, so that the box will become no
-smaller.  See the <a class="reference internal" href="boundary.html"><em>boundary</em></a> command for more
-explanation of these style options.</p>
-<p>Note that the &#8220;boundary&#8221; command itself can only be used before the
-simulation box is defined via a <a class="reference internal" href="read_data.html"><em>read_data</em></a> or
-<a class="reference internal" href="create_box.html"><em>create_box</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+smaller.  See the <A HREF = "boundary.html">boundary</A> command for more
+explanation of these style options.
+</P>
+<P>Note that the "boundary" command itself can only be used before the
+simulation box is defined via a <A HREF = "read_data.html">read_data</A> or
+<A HREF = "create_box.html">create_box</A> or <A HREF = "read_restart.html">read_restart</A>
 command.  This command allows the boundary conditions to be changed
 later in your input script.  Also note that the
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> will change boundary conditions to
+<A HREF = "read_restart.html">read_restart</A> will change boundary conditions to
 match what is stored in the restart file.  So if you wish to change
 them, you should use the change_box command after the read_restart
-command.</p>
-<hr class="docutils" />
-<p>The <em>ortho</em> and <em>triclinic</em> keywords convert the simulation box to be
-orthogonal or triclinic (non-orthongonal).  See <a class="reference internal" href="Section_howto.html#howto-13"><span>this section</span></a> for a discussion of how non-orthongal
-boxes are represented in LAMMPS.</p>
-<p>The simulation box is defined as either orthogonal or triclinic when
-it is created via the <a class="reference internal" href="create_box.html"><em>create_box</em></a>,
-<a class="reference internal" href="read_data.html"><em>read_data</em></a>, or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands.</p>
-<p>These keywords allow you to toggle the existing simulation box from
+command.
+</P>
+<HR>
+
+<P>The <I>ortho</I> and <I>triclinic</I> keywords convert the simulation box to be
+orthogonal or triclinic (non-orthongonal).  See <A HREF = "Section_howto#howto_13">this
+section</A> for a discussion of how non-orthongal
+boxes are represented in LAMMPS.
+</P>
+<P>The simulation box is defined as either orthogonal or triclinic when
+it is created via the <A HREF = "create_box.html">create_box</A>,
+<A HREF = "read_data.html">read_data</A>, or <A HREF = "read_restart.html">read_restart</A>
+commands.
+</P>
+<P>These keywords allow you to toggle the existing simulation box from
 orthogonal to triclinic and vice versa.  For example, an initial
 equilibration simulation can be run in an orthogonal box, the box can
-be toggled to triclinic, and then a <a class="reference internal" href="Section_howto.html#howto-13"><span>non-equilibrium MD (NEMD) simulation</span></a> can be run with deformation
-via the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> command.</p>
-<p>If the simulation box is currently triclinic and has non-zero tilt in
-xy, yz, or xz, then it cannot be converted to an orthogonal box.</p>
-<hr class="docutils" />
-<p>The <em>set</em> keyword saves the current box size/shape.  This can be
-useful if you wish to use the <em>remap</em> keyword more than once or if you
+be toggled to triclinic, and then a <A HREF = "Section_howto.html#howto_13">non-equilibrium MD (NEMD)
+simulation</A> can be run with deformation
+via the <A HREF = "fix_deform.html">fix deform</A> command.
+</P>
+<P>If the simulation box is currently triclinic and has non-zero tilt in
+xy, yz, or xz, then it cannot be converted to an orthogonal box.
+</P>
+<HR>
+
+<P>The <I>set</I> keyword saves the current box size/shape.  This can be
+useful if you wish to use the <I>remap</I> keyword more than once or if you
 wish it to be applied to an intermediate box size/shape in a sequence
 of keyword operations.  Note that the box size/shape is saved before
 any of the keywords are processed, i.e. the box size/shape at the time
-the create_box command is encountered in the input script.</p>
-<p>The <em>remap</em> keyword remaps atom coordinates from the last saved box
+the create_box command is encountered in the input script.
+</P>
+<P>The <I>remap</I> keyword remaps atom coordinates from the last saved box
 size/shape to the current box state.  For example, if you stretch the
-box in the x dimension or tilt it in the xy plane via the <em>x</em> and <em>xy</em>
-keywords, then the <em>remap</em> commmand will dilate or tilt the atoms to
+box in the x dimension or tilt it in the xy plane via the <I>x</I> and <I>xy</I>
+keywords, then the <I>remap</I> commmand will dilate or tilt the atoms to
 conform to the new box size/shape, as if the atoms moved with the box
-as it deformed.</p>
-<p>Note that this operation is performed without regard to periodic
+as it deformed.
+</P>
+<P>Note that this operation is performed without regard to periodic
 boundaries.  Also, any shrink-wrapping of non-periodic boundaries (see
-the <a class="reference internal" href="boundary.html"><em>boundary</em></a> command) occurs after all keywords,
-including this one, have been processed.</p>
-<p>Only atoms in the specified group are remapped.</p>
-<hr class="docutils" />
-<p>The <em>units</em> keyword determines the meaning of the distance units used
-to define various arguments.  A <em>box</em> value selects standard distance
-units as defined by the <a class="reference internal" href="units.html"><em>units</em></a> command, e.g. Angstroms for
-units = real or metal.  A <em>lattice</em> value means the distance units are
-in lattice spacings.  The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have
-been previously used to define the lattice spacing.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>If you use the <em>ortho</em> or <em>triclinic</em> keywords, then at the point in
-the input script when this command is issued, no <a class="reference internal" href="dump.html"><em>dumps</em></a> can
-be active, nor can a <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a> or <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> be active.  This is because these commands
+the <A HREF = "boundary.html">boundary</A> command) occurs after all keywords,
+including this one, have been processed.
+</P>
+<P>Only atoms in the specified group are remapped.
+</P>
+<HR>
+
+<P>The <I>units</I> keyword determines the meaning of the distance units used
+to define various arguments.  A <I>box</I> value selects standard distance
+units as defined by the <A HREF = "units.html">units</A> command, e.g. Angstroms for
+units = real or metal.  A <I>lattice</I> value means the distance units are
+in lattice spacings.  The <A HREF = "lattice.html">lattice</A> command must have
+been previously used to define the lattice spacing.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>If you use the <I>ortho</I> or <I>triclinic</I> keywords, then at the point in
+the input script when this command is issued, no <A HREF = "dump.html">dumps</A> can
+be active, nor can a <A HREF = "fix_ave_spatial.html">fix ave/spatial</A> or <A HREF = "fix_deform.html">fix
+deform</A> be active.  This is because these commands
 test whether the simulation box is orthogonal when they are first
 issued.  Note that these commands can be used in your script before a
-change_box command is issued, so long as an <a class="reference internal" href="undump.html"><em>undump</em></a> or
-<a class="reference internal" href="unfix.html"><em>unfix</em></a> command is also used to turn them off.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_deform.html"><em>fix deform</em></a>, <a class="reference internal" href="boundary.html"><em>boundary</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option default is units = lattice.</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
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+change_box command is issued, so long as an <A HREF = "undump.html">undump</A> or
+<A HREF = "unfix.html">unfix</A> command is also used to turn them off.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_deform.html">fix deform</A>, <A HREF = "boundary.html">boundary</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option default is units = lattice.
+</P>
+</HTML>
diff --git a/doc/clear.html b/doc/clear.html
index dfe9413515..ddb7f19a13 100644
--- a/doc/clear.html
+++ b/doc/clear.html
@@ -1,226 +1,43 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-            
-  <div class="section" id="clear-command">
-<span id="index-0"></span><h1>clear command<a class="headerlink" href="#clear-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">clear</span>
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>(commands for 1st simulation)
+
+
+<HR>
+
+<H3>clear command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>clear 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>(commands for 1st simulation)
 clear
-(commands for 2nd simulation)
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command deletes all atoms, restores all settings to their default
+(commands for 2nd simulation) 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This command deletes all atoms, restores all settings to their default
 values, and frees all memory allocated by LAMMPS.  Once a clear
 command has been executed, it is almost as if LAMMPS were starting
 over, with only the exceptions noted below.  This command enables
-multiple jobs to be run sequentially from one input script.</p>
-<p>These settings are not affected by a clear command: the working
-directory (<a class="reference internal" href="shell.html"><em>shell</em></a> command), log file status
-(<a class="reference internal" href="log.html"><em>log</em></a> command), echo status (<a class="reference internal" href="echo.html"><em>echo</em></a> command), and
-input script variables (<a class="reference internal" href="variable.html"><em>variable</em></a> command).</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-<p><strong>Related commands:</strong> none</p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
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+multiple jobs to be run sequentially from one input script.
+</P>
+<P>These settings are not affected by a clear command: the working
+directory (<A HREF = "shell.html">shell</A> command), log file status
+(<A HREF = "log.html">log</A> command), echo status (<A HREF = "echo.html">echo</A> command), and
+input script variables (<A HREF = "variable.html">variable</A> command).
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/comm_modify.html b/doc/comm_modify.html
index afece0170d..db169c35f1 100644
--- a/doc/comm_modify.html
+++ b/doc/comm_modify.html
@@ -1,329 +1,151 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="comm-modify-command">
-<span id="index-0"></span><h1>comm_modify command<a class="headerlink" href="#comm-modify-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>comm_modify keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>mode</em> or <em>cutoff</em> or <em>group</em> or <em>vel</em></li>
-</ul>
-<pre class="literal-block">
-<em>mode</em> value = <em>single</em> or <em>multi</em> = communicate atoms within a single or multiple distances
-  <em>cutoff</em> value = Rcut (distance units) = communicate atoms from this far away
-  <em>group</em> value = group-ID = only communicate atoms in the group
-  <em>vel</em> value = <em>yes</em> or <em>no</em> = do or do not communicate velocity info with ghost atoms
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>comm_modify mode multi
+
+
+<HR>
+
+<H3>comm_modify command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>comm_modify keyword value ... 
+</PRE>
+<UL><LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>mode</I> or <I>cutoff</I> or <I>group</I> or <I>vel</I> 
+
+<PRE>  <I>mode</I> value = <I>single</I> or <I>multi</I> = communicate atoms within a single or multiple distances
+  <I>cutoff</I> value = Rcut (distance units) = communicate atoms from this far away
+  <I>group</I> value = group-ID = only communicate atoms in the group
+  <I>vel</I> value = <I>yes</I> or <I>no</I> = do or do not communicate velocity info with ghost atoms 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>comm_modify mode multi
 comm_modify mode multi group solvent
 comm_modify vel yes
-comm_modify cutoff 5.0 vel yes
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command sets parameters that affect the inter-processor
+comm_modify cutoff 5.0 vel yes 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This command sets parameters that affect the inter-processor
 communication of atom information that occurs each timestep as
 coordinates and other properties are exchanged between neighboring
-processors and stored as properties of ghost atoms.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">These options apply to the currently defined comm
-style.  When you specify a <a class="reference internal" href="comm_style.html"><em>comm_style</em></a> command, all
+processors and stored as properties of ghost atoms.
+</P>
+<P>IMPORTANT NOTE: These options apply to the currently defined comm
+style.  When you specify a <A HREF = "comm_style.html">comm_style</A> command, all
 communication settings are restored to their default values, including
 those previously reset by a comm_modify command.  Thus if your input
 script specifies a comm_style command, you should use the comm_modify
-command after it.</p>
-</div>
-<p>The <em>mode</em> keyword determines whether a single or multiple cutoff
-distances are used to determine which atoms to communicate.</p>
-<p>The default mode is <em>single</em> which means each processor acquires
+command after it.
+</P>
+<P>The <I>mode</I> keyword determines whether a single or multiple cutoff
+distances are used to determine which atoms to communicate.
+</P>
+<P>The default mode is <I>single</I> which means each processor acquires
 information for ghost atoms that are within a single distance from its
 sub-domain.  The distance is the maximum of the neighbor cutoff for
-all atom type pairs.</p>
-<p>For many systems this is an efficient algorithm, but for systems with
-widely varying cutoffs for different type pairs, the <em>multi</em> mode can
+all atom type pairs.
+</P>
+<P>For many systems this is an efficient algorithm, but for systems with
+widely varying cutoffs for different type pairs, the <I>multi</I> mode can
 be faster.  In this case, each atom type is assigned its own distance
 cutoff for communication purposes, and fewer atoms will be
-communicated.  See the <a class="reference internal" href="neighbor.html"><em>neighbor multi</em></a> command for a
+communicated.  See the <A HREF = "neighbor.html">neighbor multi</A> command for a
 neighbor list construction option that may also be beneficial for
-simulations of this kind.</p>
-<p>The <em>cutoff</em> keyword allows you to set a ghost cutoff distance, which
-is the distance from the borders of a processor&#8217;s sub-domain at which
+simulations of this kind.
+</P>
+<P>The <I>cutoff</I> keyword allows you to set a ghost cutoff distance, which
+is the distance from the borders of a processor's sub-domain at which
 ghost atoms are acquired from other processors.  By default the ghost
 cutoff = neighbor cutoff = pairwise force cutoff + neighbor skin.  See
-the <a class="reference internal" href="neighbor.html"><em>neighbor</em></a> command for more information about the
+the <A HREF = "neighbor.html">neighbor</A> command for more information about the
 skin distance.  If the specified Rcut is greater than the neighbor
 cutoff, then extra ghost atoms will be acquired.  If it is smaller,
-the ghost cutoff is set to the neighbor cutoff.</p>
-<p>These are simulation scenarios in which it may be useful or even
-necessary to set a ghost cutoff &gt; neighbor cutoff:</p>
-<ul class="simple">
-<li>a single polymer chain with bond interactions, but no pairwise interactions</li>
-<li>bonded interactions (e.g. dihedrals) extend further than the pairwise cutoff</li>
-<li>ghost atoms beyond the pairwise cutoff are needed for some computation</li>
-</ul>
-<p>In the first scenario, a pairwise potential is not defined.  Thus the
+the ghost cutoff is set to the neighbor cutoff.
+</P>
+<P>These are simulation scenarios in which it may be useful or even
+necessary to set a ghost cutoff > neighbor cutoff:
+</P>
+<UL><LI>a single polymer chain with bond interactions, but no pairwise interactions
+<LI>bonded interactions (e.g. dihedrals) extend further than the pairwise cutoff
+<LI>ghost atoms beyond the pairwise cutoff are needed for some computation 
+</UL>
+<P>In the first scenario, a pairwise potential is not defined.  Thus the
 pairwise neighbor cutoff will be 0.0.  But ghost atoms are still
 needed for computing bond, angle, etc interactions between atoms on
 different processors, or when the interaction straddles a periodic
-boundary.</p>
-<p>The appropriate ghost cutoff depends on the <a class="reference internal" href="newton.html"><em>newton bond</em></a>
-setting.  For newton bond <em>off</em>, the distance needs to be the furthest
+boundary.
+</P>
+<P>The appropriate ghost cutoff depends on the <A HREF = "newton.html">newton bond</A>
+setting.  For newton bond <I>off</I>, the distance needs to be the furthest
 distance between any two atoms in the bond, angle, etc.  E.g. the
-distance between 1-4 atoms in a dihedral.  For newton bond <em>on</em>, the
+distance between 1-4 atoms in a dihedral.  For newton bond <I>on</I>, the
 distance between the central atom in the bond, angle, etc and any
 other atom is sufficient.  E.g. the distance between 2-4 atoms in a
-dihedral.</p>
-<p>In the second scenario, a pairwise potential is defined, but its
+dihedral.
+</P>
+<P>In the second scenario, a pairwise potential is defined, but its
 neighbor cutoff is not sufficiently long enough to enable bond, angle,
 etc terms to be computed.  As in the previous scenario, an appropriate
-ghost cutoff should be set.</p>
-<p>In the last scenario, a <a class="reference internal" href="fix.html"><em>fix</em></a> or <a class="reference internal" href="compute.html"><em>compute</em></a> or
-<a class="reference internal" href="pair_style.html"><em>pairwise potential</em></a> needs to calculate with ghost
+ghost cutoff should be set.
+</P>
+<P>In the last scenario, a <A HREF = "fix.html">fix</A> or <A HREF = "compute.html">compute</A> or
+<A HREF = "pair_style.html">pairwise potential</A> needs to calculate with ghost
 atoms beyond the normal pairwise cutoff for some computation it
 performs (e.g. locate neighbors of ghost atoms in a multibody pair
 potential).  Setting the ghost cutoff appropriately can insure it will
-find the needed atoms.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">In these scenarios, if you do not set the ghost cutoff
+find the needed atoms.
+</P>
+<P>IMPORTANT NOTE: In these scenarios, if you do not set the ghost cutoff
 long enough, and if there is only one processor in a periodic
-dimension (e.g. you are running in serial), then LAMMPS may &#8220;find&#8221; the
+dimension (e.g. you are running in serial), then LAMMPS may "find" the
 atom it is looking for (e.g. the partner atom in a bond), that is on
 the far side of the simulation box, across a periodic boundary.  This
 will typically lead to bad dynamics (i.e. the bond length is now the
 simulation box length).  To detect if this is happening, see the
-<a class="reference internal" href="neigh_modify.html"><em>neigh_modify cluster</em></a> command.</p>
-</div>
-<p>The <em>group</em> keyword will limit communication to atoms in the specified
+<A HREF = "neigh_modify.html">neigh_modify cluster</A> command.
+</P>
+<P>The <I>group</I> keyword will limit communication to atoms in the specified
 group.  This can be useful for models where no ghost atoms are needed
 for some kinds of particles.  All atoms (not just those in the
 specified group) will still migrate to new processors as they move.
 The group specified with this option must also be specified via the
-<a class="reference internal" href="atom_modify.html"><em>atom_modify first</em></a> command.</p>
-<p>The <em>vel</em> keyword enables velocity information to be communicated with
-ghost particles.  Depending on the <a class="reference internal" href="atom_style.html"><em>atom_style</em></a>,
+<A HREF = "atom_modify.html">atom_modify first</A> command.
+</P>
+<P>The <I>vel</I> keyword enables velocity information to be communicated with
+ghost particles.  Depending on the <A HREF = "atom_style.html">atom_style</A>,
 velocity info includes the translational velocity, angular velocity,
-and angular momentum of a particle.  If the <em>vel</em> option is set to
-<em>yes</em>, then ghost atoms store these quantities; if <em>no</em> then they do
-not.  The <em>yes</em> setting is needed by some pair styles which require
+and angular momentum of a particle.  If the <I>vel</I> option is set to
+<I>yes</I>, then ghost atoms store these quantities; if <I>no</I> then they do
+not.  The <I>yes</I> setting is needed by some pair styles which require
 the velocity state of both the I and J particles to compute a pairwise
-I,J interaction.</p>
-<p>Note that if the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> command is being used
-with its &#8220;remap v&#8221; option enabled, then the velocities for ghost atoms
+I,J interaction.
+</P>
+<P>Note that if the <A HREF = "fix_deform.html">fix deform</A> command is being used
+with its "remap v" option enabled, then the velocities for ghost atoms
 (in the fix deform group) mirrored across a periodic boundary will
 also include components due to any velocity shift that occurs across
-that boundary (e.g. due to dilation or shear).</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="comm_style.html"><em>comm_style</em></a>, <a class="reference internal" href="neighbor.html"><em>neighbor</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defauls are mode = single, group = all, cutoff = 0.0, vel =
+that boundary (e.g. due to dilation or shear).
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "comm_style.html">comm_style</A>, <A HREF = "neighbor.html">neighbor</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defauls are mode = single, group = all, cutoff = 0.0, vel =
 no.  The cutoff default of 0.0 means that ghost cutoff = neighbor
-cutoff = pairwise force cutoff + neighbor skin.</p>
-</div>
-</div>
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+cutoff = pairwise force cutoff + neighbor skin.
+</P>
+</HTML>
diff --git a/doc/comm_style.html b/doc/comm_style.html
index ec53119cec..9e4c23a7fb 100644
--- a/doc/comm_style.html
+++ b/doc/comm_style.html
@@ -1,251 +1,68 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="comm-style-command">
-<span id="index-0"></span><h1>comm_style command<a class="headerlink" href="#comm-style-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>comm_style style
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>brick</em> or <em>tiled</em></li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>comm_style brick
-comm_style tiled
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command sets the style of inter-processor communication of atom
+
+
+<HR>
+
+<H3>comm_style command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>comm_style style 
+</PRE>
+<UL><LI>style = <I>brick</I> or <I>tiled</I> 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>comm_style brick
+comm_style tiled 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This command sets the style of inter-processor communication of atom
 information that occurs each timestep as coordinates and other
 properties are exchanged between neighboring processors and stored as
-properties of ghost atoms.</p>
-<p>For the default <em>brick</em> style, the domain decomposition used by LAMMPS
+properties of ghost atoms.
+</P>
+<P>For the default <I>brick</I> style, the domain decomposition used by LAMMPS
 to partition the simulation box must be a regular 3d grid of bricks,
 one per processor.  Each processor communicates with its 6 Cartesian
-neighbors in the grid to acquire information for nearby atoms.</p>
-<p>For the <em>tiled</em> style, a more general domain decomposition can be
-used, as triggered by the <a class="reference internal" href="balance.html"><em>balance</em></a> or <a class="reference internal" href="fix_balance.html"><em>fix balance</em></a> commands.  The simulation box can be
-partitioned into non-overlapping rectangular-shaped &#8220;tiles&#8221; or varying
+neighbors in the grid to acquire information for nearby atoms.
+</P>
+<P>For the <I>tiled</I> style, a more general domain decomposition can be
+used, as triggered by the <A HREF = "balance.html">balance</A> or <A HREF = "fix_balance.html">fix
+balance</A> commands.  The simulation box can be
+partitioned into non-overlapping rectangular-shaped "tiles" or varying
 sizes and shapes.  Again there is one tile per processor.  To acquire
 information for nearby atoms, communication must now be done with a
-more complex pattern of neighboring processors.</p>
-<p>Note that this command does not actually define a partitoining of the
+more complex pattern of neighboring processors.
+</P>
+<P>Note that this command does not actually define a partitoining of the
 simulation box (a domain decomposition), rather it determines what
 kinds of decompositions are allowed and the pattern of communication
 used to enable the decomposition.  A decomposition is created when the
-simulation box is first created, via the <a class="reference internal" href="create_box.html"><em>create_box</em></a>
-or <a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands.  For both the <em>brick</em> and <em>tiled</em> styles, the initial
+simulation box is first created, via the <A HREF = "create_box.html">create_box</A>
+or <A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands.  For both the <I>brick</I> and <I>tiled</I> styles, the initial
 decomposition will be the same, as described by
-<a class="reference internal" href="create_box.html"><em>create_box</em></a> and <a class="reference internal" href="processors.html"><em>processors</em></a>
+<A HREF = "create_box.html">create_box</A> and <A HREF = "processors.html">processors</A>
 commands.  The decomposition can be changed via the
-<a class="reference internal" href="balance.html"><em>balance</em></a> or <a class="reference internal" href="fix_balance.html"><em>fix_balance</em></a> commands.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="comm_modify.html"><em>comm_modify</em></a>, <a class="reference internal" href="processors.html"><em>processors</em></a>,
-<a class="reference internal" href="balance.html"><em>balance</em></a>, <a class="reference internal" href="fix_balance.html"><em>fix balance</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The default style is brick.</p>
-</div>
-</div>
-
-
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\ No newline at end of file
+<A HREF = "balance.html">balance</A> or <A HREF = "fix_balance.html">fix_balance</A> commands.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "comm_modify.html">comm_modify</A>, <A HREF = "processors.html">processors</A>,
+<A HREF = "balance.html">balance</A>, <A HREF = "fix_balance.html">fix balance</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The default style is brick.
+</P>
+</HTML>
diff --git a/doc/compute.html b/doc/compute.html
index 2c19fd036d..c6a3030e53 100644
--- a/doc/compute.html
+++ b/doc/compute.html
@@ -1,154 +1,34 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="compute-command">
-<span id="index-0"></span><h1>compute command<a class="headerlink" href="#compute-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID style args
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID = user-assigned name for the computation</li>
-<li>group-ID = ID of the group of atoms to perform the computation on</li>
-<li>style = one of a list of possible style names (see below)</li>
-<li>args = arguments used by a particular style</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all temp
+
+
+<HR>
+
+<H3>compute command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID style args 
+</PRE>
+<UL><LI>ID = user-assigned name for the computation
+<LI>group-ID = ID of the group of atoms to perform the computation on
+<LI>style = one of a list of possible style names (see below)
+<LI>args = arguments used by a particular style 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all temp
 compute newtemp flow temp/partial 1 1 0
-compute 3 all ke/atom
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that will be performed on a group of atoms.
+compute 3 all ke/atom 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that will be performed on a group of atoms.
 Quantities calculated by a compute are instantaneous values, meaning
 they are calculated from information about atoms on the current
 timestep or iteration, though a compute may internally store some
@@ -156,12 +36,15 @@ information about a previous state of the system.  Defining a compute
 does not perform a computation.  Instead computes are invoked by other
 LAMMPS commands as needed, e.g. to calculate a temperature needed for
 a thermostat fix or to generate thermodynamic or dump file output.
-See this <a class="reference internal" href="Section_howto.html#howto-15"><span>howto section</span></a> for a summary of
-various LAMMPS output options, many of which involve computes.</p>
-<p>The ID of a compute can only contain alphanumeric characters and
-underscores.</p>
-<hr class="docutils" />
-<p>Computes calculate one of three styles of quantities: global,
+See this <A HREF = "Section_howto.html#howto_15">howto section</A> for a summary of
+various LAMMPS output options, many of which involve computes.
+</P>
+<P>The ID of a compute can only contain alphanumeric characters and
+underscores.
+</P>
+<HR>
+
+<P>Computes calculate one of three styles of quantities: global,
 per-atom, or local.  A global quantity is one or more system-wide
 values, e.g. the temperature of the system.  A per-atom quantity is
 one or more values per atom, e.g. the kinetic energy of each atom.
@@ -169,260 +52,215 @@ Per-atom values are set to 0.0 for atoms not in the specified compute
 group.  Local quantities are calculated by each processor based on the
 atoms it owns, but there may be zero or more per atom, e.g. a list of
 bond distances.  Computes that produce per-atom quantities have the
-word &#8220;atom&#8221; in their style, e.g. <em>ke/atom</em>.  Computes that produce
-local quantities have the word &#8220;local&#8221; in their style,
-e.g. <em>bond/local</em>.  Styles with neither &#8220;atom&#8221; or &#8220;local&#8221; in their
-style produce global quantities.</p>
-<p>Note that a single compute produces either global or per-atom or local
-quantities, but never more than one of these.</p>
-<p>Global, per-atom, and local quantities each come in three kinds: a
+word "atom" in their style, e.g. <I>ke/atom</I>.  Computes that produce
+local quantities have the word "local" in their style,
+e.g. <I>bond/local</I>.  Styles with neither "atom" or "local" in their
+style produce global quantities.
+</P>
+<P>Note that a single compute produces either global or per-atom or local
+quantities, but never more than one of these.
+</P>
+<P>Global, per-atom, and local quantities each come in three kinds: a
 single scalar value, a vector of values, or a 2d array of values.  The
 doc page for each compute describes the style and kind of values it
 produces, e.g. a per-atom vector.  Some computes produce more than one
-kind of a single style, e.g. a global scalar and a global vector.</p>
-<p>When a compute quantity is accessed, as in many of the output commands
+kind of a single style, e.g. a global scalar and a global vector.
+</P>
+<P>When a compute quantity is accessed, as in many of the output commands
 discussed below, it can be referenced via the following bracket
-notation, where ID is the ID of the compute:</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="21%" />
-<col width="79%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>c_ID</td>
-<td>entire scalar, vector, or array</td>
-</tr>
-<tr class="row-even"><td>c_ID[I]</td>
-<td>one element of vector, one column of array</td>
-</tr>
-<tr class="row-odd"><td>c_ID[I][J]</td>
-<td>one element of array</td>
-</tr>
-</tbody>
-</table>
-<p>In other words, using one bracket reduces the dimension of the
-quantity once (vector -&gt; scalar, array -&gt; vector).  Using two brackets
-reduces the dimension twice (array -&gt; scalar).  Thus a command that
+notation, where ID is the ID of the compute:
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >c_ID </TD><TD > entire scalar, vector, or array</TD></TR>
+<TR><TD >c_ID[I] </TD><TD > one element of vector, one column of array</TD></TR>
+<TR><TD >c_ID[I][J] </TD><TD > one element of array 
+</TD></TR></TABLE></DIV>
+
+<P>In other words, using one bracket reduces the dimension of the
+quantity once (vector -> scalar, array -> vector).  Using two brackets
+reduces the dimension twice (array -> scalar).  Thus a command that
 uses scalar compute values as input can also process elements of a
-vector or array.</p>
-<p>Note that commands and <a class="reference internal" href="variable.html"><em>variables</em></a> which use compute
+vector or array.
+</P>
+<P>Note that commands and <A HREF = "variable.html">variables</A> which use compute
 quantities typically do not allow for all kinds, e.g. a command may
 require a vector of values, not a scalar.  This means there is no
 ambiguity about referring to a compute quantity as c_ID even if it
 produces, for example, both a scalar and vector.  The doc pages for
-various commands explain the details.</p>
-<hr class="docutils" />
-<p>In LAMMPS, the values generated by a compute can be used in several
-ways:</p>
-<ul class="simple">
-<li>The results of computes that calculate a global temperature or
+various commands explain the details.
+</P>
+<HR>
+
+<P>In LAMMPS, the values generated by a compute can be used in several
+ways:
+</P>
+<UL><LI>The results of computes that calculate a global temperature or
 pressure can be used by fixes that do thermostatting or barostatting
-or when atom velocities are created.</li>
-<li>Global values can be output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> or <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command.
-Or the values can be referenced in a <a class="reference internal" href="variable.html"><em>variable equal</em></a> or
-<a class="reference internal" href="variable.html"><em>variable atom</em></a> command.</li>
-<li>Per-atom values can be output via the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command
-or the <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a> command.  Or they can be
-time-averaged via the <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a> command or
-reduced by the <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> command.  Or the
-per-atom values can be referenced in an <a class="reference internal" href="variable.html"><em>atom-style variable</em></a>.</li>
-<li>Local values can be reduced by the <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> command, or histogrammed by the <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a> command, or output by the <a class="reference internal" href="dump.html"><em>dump local</em></a> command.</li>
-</ul>
-<p>The results of computes that calculate global quantities can be either
-&#8220;intensive&#8221; or &#8220;extensive&#8221; values.  Intensive means the value is
+or when atom velocities are created. 
+
+<LI>Global values can be output via the <A HREF = "thermo_style.html">thermo_style
+custom</A> or <A HREF = "fix_ave_time.html">fix ave/time</A> command.
+Or the values can be referenced in a <A HREF = "variable.html">variable equal</A> or
+<A HREF = "variable.html">variable atom</A> command. 
+
+<LI>Per-atom values can be output via the <A HREF = "dump.html">dump custom</A> command
+or the <A HREF = "fix_ave_spatial.html">fix ave/spatial</A> command.  Or they can be
+time-averaged via the <A HREF = "fix_ave_atom.html">fix ave/atom</A> command or
+reduced by the <A HREF = "compute_reduce.html">compute reduce</A> command.  Or the
+per-atom values can be referenced in an <A HREF = "variable.html">atom-style
+variable</A>. 
+
+<LI>Local values can be reduced by the <A HREF = "compute_reduce.html">compute
+reduce</A> command, or histogrammed by the <A HREF = "fix_ave_histo.html">fix
+ave/histo</A> command, or output by the <A HREF = "dump.html">dump
+local</A> command. 
+</UL>
+<P>The results of computes that calculate global quantities can be either
+"intensive" or "extensive" values.  Intensive means the value is
 independent of the number of atoms in the simulation,
 e.g. temperature.  Extensive means the value scales with the number of
 atoms in the simulation, e.g. total rotational kinetic energy.
-<a class="reference internal" href="thermo_style.html"><em>Thermodynamic output</em></a> will normalize extensive
+<A HREF = "thermo_style.html">Thermodynamic output</A> will normalize extensive
 values by the number of atoms in the system, depending on the
-&#8220;thermo_modify norm&#8221; setting.  It will not normalize intensive values.
+"thermo_modify norm" setting.  It will not normalize intensive values.
 If a compute value is accessed in another way, e.g. by a
-<a class="reference internal" href="variable.html"><em>variable</em></a>, you may want to know whether it is an
+<A HREF = "variable.html">variable</A>, you may want to know whether it is an
 intensive or extensive value.  See the doc page for individual
-computes for further info.</p>
-<hr class="docutils" />
-<p>LAMMPS creates its own computes internally for thermodynamic output.
-Three computes are always created, named &#8220;thermo_temp&#8221;,
-&#8220;thermo_press&#8221;, and &#8220;thermo_pe&#8221;, as if these commands had been invoked
-in the input script:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute thermo_temp all temp
+computes for further info.
+</P>
+<HR>
+
+<P>LAMMPS creates its own computes internally for thermodynamic output.
+Three computes are always created, named "thermo_temp",
+"thermo_press", and "thermo_pe", as if these commands had been invoked
+in the input script:
+</P>
+<PRE>compute thermo_temp all temp
 compute thermo_press all pressure thermo_temp
-compute thermo_pe all pe
-</pre></div>
-</div>
-<p>Additional computes for other quantities are created if the thermo
+compute thermo_pe all pe 
+</PRE>
+<P>Additional computes for other quantities are created if the thermo
 style requires it.  See the documentation for the
-<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command.</p>
-<p>Fixes that calculate temperature or pressure, i.e. for thermostatting
+<A HREF = "thermo_style.html">thermo_style</A> command.
+</P>
+<P>Fixes that calculate temperature or pressure, i.e. for thermostatting
 or barostatting, may also create computes.  These are discussed in the
-documentation for specific <a class="reference internal" href="fix.html"><em>fix</em></a> commands.</p>
-<p>In all these cases, the default computes LAMMPS creates can be
+documentation for specific <A HREF = "fix.html">fix</A> commands.
+</P>
+<P>In all these cases, the default computes LAMMPS creates can be
 replaced by computes defined by the user in the input script, as
-described by the <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a> and <a class="reference internal" href="fix_modify.html"><em>fix modify</em></a> commands.</p>
-<p>Properties of either a default or user-defined compute can be modified
-via the <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
-<p>Computes can be deleted with the <a class="reference internal" href="uncompute.html"><em>uncompute</em></a> command.</p>
-<p>Code for new computes can be added to LAMMPS (see <a class="reference internal" href="Section_modify.html"><em>this section</em></a> of the manual) and the results of their
-calculations accessed in the various ways described above.</p>
-<hr class="docutils" />
-<p>Each compute style has its own doc page which describes its arguments
+described by the <A HREF = "thermo_modify.html">thermo_modify</A> and <A HREF = "fix_modify.html">fix
+modify</A> commands.
+</P>
+<P>Properties of either a default or user-defined compute can be modified
+via the <A HREF = "compute_modify.html">compute_modify</A> command.
+</P>
+<P>Computes can be deleted with the <A HREF = "uncompute.html">uncompute</A> command.
+</P>
+<P>Code for new computes can be added to LAMMPS (see <A HREF = "Section_modify.html">this
+section</A> of the manual) and the results of their
+calculations accessed in the various ways described above.
+</P>
+<HR>
+
+<P>Each compute style has its own doc page which describes its arguments
 and what it does.  Here is an alphabetic list of compute styles
 available in LAMMPS.  They are also given in more compact form in the
-compute section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
-<p>There are also additional compute styles (not listed here) submitted
+compute section of <A HREF = "Section_commands.html#cmd_5">this page</A>.
+</P>
+<P>There are also additional compute styles (not listed here) submitted
 by users which are included in the LAMMPS distribution.  The list of
 these with links to the individual styles are given in the compute
-section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
-<p>There are also additional accelerated compute styles (note listed
+section of <A HREF = "Section_commands.html#cmd_5">this page</A>.
+</P>
+<P>There are also additional accelerated compute styles (note listed
 here) included in the LAMMPS distribution for faster performance on
 CPUs and GPUs.  The list of these with links to the individual styles
-are given in the compute section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
-<ul class="simple">
-<li><a class="reference internal" href="compute_bond_local.html"><em>angle/local</em></a> - theta and energy of each angle</li>
-<li><a class="reference internal" href="compute_body_local.html"><em>body/local</em></a> - attributes of body sub-particles</li>
-<li><a class="reference internal" href="compute_bond_local.html"><em>bond/local</em></a> - distance and energy of each bond</li>
-<li><a class="reference internal" href="compute_centro_atom.html"><em>centro/atom</em></a> - centro-symmetry parameter for each atom</li>
-<li><a class="reference internal" href="compute_cluster_atom.html"><em>cluster/atom</em></a> - cluster ID for each atom</li>
-<li><a class="reference internal" href="compute_cna_atom.html"><em>cna/atom</em></a> - common neighbor analysis (CNA) for each atom</li>
-<li><a class="reference internal" href="compute_com.html"><em>com</em></a> - center-of-mass of group of atoms</li>
-<li><a class="reference internal" href="compute_com_chunk.html"><em>com/chunk</em></a> - center-of-mass for each chunk</li>
-<li><a class="reference internal" href="compute_contact_atom.html"><em>contact/atom</em></a> - contact count for each spherical particle</li>
-<li><a class="reference internal" href="compute_coord_atom.html"><em>coord/atom</em></a> - coordination number for each atom</li>
-<li><a class="reference internal" href="compute_damage_atom.html"><em>damage/atom</em></a> - Peridynamic damage for each atom</li>
-<li><a class="reference internal" href="compute_dihedral_local.html"><em>dihedral/local</em></a> - angle of each dihedral</li>
-<li><a class="reference internal" href="compute_dilatation_atom.html"><em>dilatation/atom</em></a> - Peridynamic dilatation for each atom</li>
-<li><a class="reference internal" href="compute_displace_atom.html"><em>displace/atom</em></a> - displacement of each atom</li>
-<li><a class="reference internal" href="compute_erotate_asphere.html"><em>erotate/asphere</em></a> - rotational energy of aspherical particles</li>
-<li><a class="reference internal" href="compute_erotate_rigid.html"><em>erotate/rigid</em></a> - rotational energy of rigid bodies</li>
-<li><a class="reference internal" href="compute_erotate_sphere.html"><em>erotate/sphere</em></a> - rotational energy of spherical particles</li>
-<li><a class="reference internal" href="compute_erotate_sphere.html"><em>erotate/sphere/atom</em></a> - rotational energy for each spherical particle</li>
-<li><a class="reference internal" href="compute_event_displace.html"><em>event/displace</em></a> - detect event on atom displacement</li>
-<li><a class="reference internal" href="compute_group_group.html"><em>group/group</em></a> - energy/force between two groups of atoms</li>
-<li><a class="reference internal" href="compute_gyration.html"><em>gyration</em></a> - radius of gyration of group of atoms</li>
-<li><a class="reference internal" href="compute_gyration_chunk.html"><em>gyration/chunk</em></a> - radius of gyration for each chunk</li>
-<li><a class="reference internal" href="compute_heat_flux.html"><em>heat/flux</em></a> - heat flux through a group of atoms</li>
-<li><a class="reference internal" href="compute_improper_local.html"><em>improper/local</em></a> - angle of each improper</li>
-<li><a class="reference internal" href="compute_inertia_chunk.html"><em>inertia/chunk</em></a> - inertia tensor for each chunk</li>
-<li><a class="reference internal" href="compute_ke.html"><em>ke</em></a> - translational kinetic energy</li>
-<li><a class="reference internal" href="compute_ke_atom.html"><em>ke/atom</em></a> - kinetic energy for each atom</li>
-<li><a class="reference internal" href="compute_ke_rigid.html"><em>ke/rigid</em></a> - translational kinetic energy of rigid bodies</li>
-<li><a class="reference internal" href="compute_msd.html"><em>msd</em></a> - mean-squared displacement of group of atoms</li>
-<li><a class="reference internal" href="compute_msd_chunk.html"><em>msd/chunk</em></a> - mean-squared displacement for each chunk</li>
-<li><a class="reference internal" href="compute_msd_nongauss.html"><em>msd/nongauss</em></a> - MSD and non-Gaussian parameter of group of atoms</li>
-<li><a class="reference internal" href="compute_pair.html"><em>pair</em></a> - values computed by a pair style</li>
-<li><a class="reference internal" href="compute_pair_local.html"><em>pair/local</em></a> - distance/energy/force of each pairwise interaction</li>
-<li><a class="reference internal" href="compute_pe.html"><em>pe</em></a> - potential energy</li>
-<li><a class="reference internal" href="compute_pe_atom.html"><em>pe/atom</em></a> - potential energy for each atom</li>
-<li><a class="reference internal" href="compute_plasticity_atom.html"><em>plasticity/atom</em></a> - Peridynamic plasticity for each atom</li>
-<li><a class="reference internal" href="compute_pressure.html"><em>pressure</em></a> - total pressure and pressure tensor</li>
-<li><a class="reference internal" href="compute_property_atom.html"><em>property/atom</em></a> - convert atom attributes to per-atom vectors/arrays</li>
-<li><a class="reference internal" href="compute_property_local.html"><em>property/local</em></a> - convert local attributes to localvectors/arrays</li>
-<li><a class="reference internal" href="compute_property_chunk.html"><em>property/chunk</em></a> - extract various per-chunk attributes</li>
-<li><a class="reference internal" href="compute_rdf.html"><em>rdf</em></a> - radial distribution function g(r) histogram of group of atoms</li>
-<li><a class="reference internal" href="compute_reduce.html"><em>reduce</em></a> - combine per-atom quantities into a single global value</li>
-<li><a class="reference internal" href="compute_reduce.html"><em>reduce/region</em></a> - same as compute reduce, within a region</li>
-<li><a class="reference internal" href="compute_slice.html"><em>slice</em></a> - extract values from global vector or array</li>
-<li><code class="xref doc docutils literal"><span class="pre">sna/atom</span></code> - calculate bispectrum coefficients for each atom</li>
-<li><code class="xref doc docutils literal"><span class="pre">snad/atom</span></code> - derivative of bispectrum coefficients for each atom</li>
-<li><code class="xref doc docutils literal"><span class="pre">snav/atom</span></code> - virial contribution from bispectrum coefficients for each atom</li>
-<li><a class="reference internal" href="compute_stress_atom.html"><em>stress/atom</em></a> - stress tensor for each atom</li>
-<li><a class="reference internal" href="compute_temp.html"><em>temp</em></a> - temperature of group of atoms</li>
-<li><a class="reference internal" href="compute_temp_asphere.html"><em>temp/asphere</em></a> - temperature of aspherical particles</li>
-<li><a class="reference internal" href="compute_temp_chunk.html"><em>temp/chunk</em></a> - temperature of each chunk</li>
-<li><a class="reference internal" href="compute_temp_com.html"><em>temp/com</em></a> - temperature after subtracting center-of-mass velocity</li>
-<li><a class="reference internal" href="compute_temp_deform.html"><em>temp/deform</em></a> - temperature excluding box deformation velocity</li>
-<li><a class="reference internal" href="compute_temp_partial.html"><em>temp/partial</em></a> - temperature excluding one or more dimensions of velocity</li>
-<li><a class="reference internal" href="compute_temp_profile.html"><em>temp/profile</em></a> - temperature excluding a binned velocity profile</li>
-<li><a class="reference internal" href="compute_temp_ramp.html"><em>temp/ramp</em></a> - temperature excluding ramped velocity component</li>
-<li><a class="reference internal" href="compute_temp_region.html"><em>temp/region</em></a> - temperature of a region of atoms</li>
-<li><a class="reference internal" href="compute_temp_sphere.html"><em>temp/sphere</em></a> - temperature of spherical particles</li>
-<li><a class="reference internal" href="compute_ti.html"><em>ti</em></a> - thermodyanmic integration free energy values</li>
-<li><a class="reference internal" href="compute_torque_chunk.html"><em>torque/chunk</em></a> - torque applied on each chunk</li>
-<li><a class="reference internal" href="compute_vacf.html"><em>vacf</em></a> - velocity-autocorrelation function of group of atoms</li>
-<li><a class="reference internal" href="compute_vcm_chunk.html"><em>vcm/chunk</em></a> - velocity of center-of-mass for each chunk</li>
-<li><a class="reference internal" href="compute_voronoi_atom.html"><em>voronoi/atom</em></a> - Voronoi volume and neighbors for each atom</li>
-</ul>
-<p>There are also additional compute styles submitted by users which are
+are given in the compute section of <A HREF = "Section_commands.html#cmd_5">this
+page</A>.
+</P>
+<UL><LI><A HREF = "compute_bond_local.html">angle/local</A> - theta and energy of each angle
+<LI><A HREF = "compute_body_local.html">body/local</A> - attributes of body sub-particles
+<LI><A HREF = "compute_bond_local.html">bond/local</A> - distance and energy of each bond
+<LI><A HREF = "compute_centro_atom.html">centro/atom</A> - centro-symmetry parameter for each atom
+<LI><A HREF = "compute_cluster_atom.html">cluster/atom</A> - cluster ID for each atom
+<LI><A HREF = "compute_cna_atom.html">cna/atom</A> - common neighbor analysis (CNA) for each atom
+<LI><A HREF = "compute_com.html">com</A> - center-of-mass of group of atoms
+<LI><A HREF = "compute_com_chunk.html">com/chunk</A> - center-of-mass for each chunk
+<LI><A HREF = "compute_contact_atom.html">contact/atom</A> - contact count for each spherical particle
+<LI><A HREF = "compute_coord_atom.html">coord/atom</A> - coordination number for each atom
+<LI><A HREF = "compute_damage_atom.html">damage/atom</A> - Peridynamic damage for each atom
+<LI><A HREF = "compute_dihedral_local.html">dihedral/local</A> - angle of each dihedral
+<LI><A HREF = "compute_dilatation_atom.html">dilatation/atom</A> - Peridynamic dilatation for each atom
+<LI><A HREF = "compute_displace_atom.html">displace/atom</A> - displacement of each atom
+<LI><A HREF = "compute_erotate_asphere.html">erotate/asphere</A> - rotational energy of aspherical particles
+<LI><A HREF = "compute_erotate_rigid.html">erotate/rigid</A> - rotational energy of rigid bodies
+<LI><A HREF = "compute_erotate_sphere.html">erotate/sphere</A> - rotational energy of spherical particles
+<LI><A HREF = "compute_erotate_sphere.html">erotate/sphere/atom</A> - rotational energy for each spherical particle
+<LI><A HREF = "compute_event_displace.html">event/displace</A> - detect event on atom displacement
+<LI><A HREF = "compute_group_group.html">group/group</A> - energy/force between two groups of atoms
+<LI><A HREF = "compute_gyration.html">gyration</A> - radius of gyration of group of atoms
+<LI><A HREF = "compute_gyration_chunk.html">gyration/chunk</A> - radius of gyration for each chunk
+<LI><A HREF = "compute_heat_flux.html">heat/flux</A> - heat flux through a group of atoms
+<LI><A HREF = "compute_improper_local.html">improper/local</A> - angle of each improper
+<LI><A HREF = "compute_inertia_chunk.html">inertia/chunk</A> - inertia tensor for each chunk
+<LI><A HREF = "compute_ke.html">ke</A> - translational kinetic energy
+<LI><A HREF = "compute_ke_atom.html">ke/atom</A> - kinetic energy for each atom
+<LI><A HREF = "compute_ke_rigid.html">ke/rigid</A> - translational kinetic energy of rigid bodies
+<LI><A HREF = "compute_msd.html">msd</A> - mean-squared displacement of group of atoms
+<LI><A HREF = "compute_msd_chunk.html">msd/chunk</A> - mean-squared displacement for each chunk
+<LI><A HREF = "compute_msd_nongauss.html">msd/nongauss</A> - MSD and non-Gaussian parameter of group of atoms
+<LI><A HREF = "compute_pair.html">pair</A> - values computed by a pair style
+<LI><A HREF = "compute_pair_local.html">pair/local</A> - distance/energy/force of each pairwise interaction
+<LI><A HREF = "compute_pe.html">pe</A> - potential energy
+<LI><A HREF = "compute_pe_atom.html">pe/atom</A> - potential energy for each atom
+<LI><A HREF = "compute_plasticity_atom.html">plasticity/atom</A> - Peridynamic plasticity for each atom
+<LI><A HREF = "compute_pressure.html">pressure</A> - total pressure and pressure tensor
+<LI><A HREF = "compute_property_atom.html">property/atom</A> - convert atom attributes to per-atom vectors/arrays
+<LI><A HREF = "compute_property_local.html">property/local</A> - convert local attributes to localvectors/arrays
+<LI><A HREF = "compute_property_chunk.html">property/chunk</A> - extract various per-chunk attributes
+<LI><A HREF = "compute_rdf.html">rdf</A> - radial distribution function g(r) histogram of group of atoms
+<LI><A HREF = "compute_reduce.html">reduce</A> - combine per-atom quantities into a single global value
+<LI><A HREF = "compute_reduce.html">reduce/region</A> - same as compute reduce, within a region
+<LI><A HREF = "compute_slice.html">slice</A> - extract values from global vector or array
+<LI><A HREF = "compute_sna.html">sna/atom</A> - calculate bispectrum coefficients for each atom
+<LI><A HREF = "compute_sna.html">snad/atom</A> - derivative of bispectrum coefficients for each atom
+<LI><A HREF = "compute_sna.html">snav/atom</A> - virial contribution from bispectrum coefficients for each atom
+<LI><A HREF = "compute_stress_atom.html">stress/atom</A> - stress tensor for each atom
+<LI><A HREF = "compute_temp.html">temp</A> - temperature of group of atoms
+<LI><A HREF = "compute_temp_asphere.html">temp/asphere</A> - temperature of aspherical particles
+<LI><A HREF = "compute_temp_chunk.html">temp/chunk</A> - temperature of each chunk
+<LI><A HREF = "compute_temp_com.html">temp/com</A> - temperature after subtracting center-of-mass velocity
+<LI><A HREF = "compute_temp_deform.html">temp/deform</A> - temperature excluding box deformation velocity
+<LI><A HREF = "compute_temp_partial.html">temp/partial</A> - temperature excluding one or more dimensions of velocity
+<LI><A HREF = "compute_temp_profile.html">temp/profile</A> - temperature excluding a binned velocity profile
+<LI><A HREF = "compute_temp_ramp.html">temp/ramp</A> - temperature excluding ramped velocity component
+<LI><A HREF = "compute_temp_region.html">temp/region</A> - temperature of a region of atoms
+<LI><A HREF = "compute_temp_sphere.html">temp/sphere</A> - temperature of spherical particles
+<LI><A HREF = "compute_ti.html">ti</A> - thermodyanmic integration free energy values
+<LI><A HREF = "compute_torque_chunk.html">torque/chunk</A> - torque applied on each chunk
+<LI><A HREF = "compute_vacf.html">vacf</A> - velocity-autocorrelation function of group of atoms
+<LI><A HREF = "compute_vcm_chunk.html">vcm/chunk</A> - velocity of center-of-mass for each chunk
+<LI><A HREF = "compute_voronoi_atom.html">voronoi/atom</A> - Voronoi volume and neighbors for each atom 
+</UL>
+<P>There are also additional compute styles submitted by users which are
 included in the LAMMPS distribution.  The list of these with links to
-the individual styles are given in the compute section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
-<p>There are also additional accelerated compute styles included in the
+the individual styles are given in the compute section of <A HREF = "Section_commands.html#cmd_5">this
+page</A>.
+</P>
+<P>There are also additional accelerated compute styles included in the
 LAMMPS distribution for faster performance on CPUs and GPUs.  The list
 of these with links to the individual styles are given in the pair
-section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="uncompute.html"><em>uncompute</em></a>, <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a>, <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>, <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>,
-<a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>, <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
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-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
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-
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-      </div>
-
-    </section>
-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
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-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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\ No newline at end of file
+section of <A HREF = "Section_commands.html#cmd_5">this page</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "uncompute.html">uncompute</A>, <A HREF = "compute_modify.html">compute_modify</A>, <A HREF = "fix_ave_atom.html">fix
+ave/atom</A>, <A HREF = "fix_ave_spatial.html">fix ave/spatial</A>,
+<A HREF = "fix_ave_time.html">fix ave/time</A>, <A HREF = "fix_ave_histo.html">fix ave/histo</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_ackland_atom.html b/doc/compute_ackland_atom.html
index d128227c11..d3445f2f52 100644
--- a/doc/compute_ackland_atom.html
+++ b/doc/compute_ackland_atom.html
@@ -1,252 +1,80 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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-  <div class="section" id="compute-ackland-atom-command">
-<span id="index-0"></span><h1>compute ackland/atom command<a class="headerlink" href="#compute-ackland-atom-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID ackland/atom
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>ackland/atom = style name of this compute command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all ackland/atom
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Defines a computation that calculates the local lattice structure
-according to the formulation given in <a class="reference internal" href="#ackland"><span>(Ackland)</span></a>.</p>
-<p>In contrast to the <a class="reference internal" href="compute_centro_atom.html"><em>centro-symmetry parameter</em></a> this method is stable against
+
+
+<HR>
+
+<H3>compute ackland/atom command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID ackland/atom 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>ackland/atom = style name of this compute command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all ackland/atom 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Defines a computation that calculates the local lattice structure
+according to the formulation given in <A HREF = "#Ackland">(Ackland)</A>.
+</P>
+<P>In contrast to the <A HREF = "compute_centro_atom.html">centro-symmetry
+parameter</A> this method is stable against
 temperature boost, because it is based not on the distance between
 particles but the angles.  Therefore statistical fluctuations are
 averaged out a little more.  A comparison with the Common Neighbor
-Analysis metric is made in the paper.</p>
-<p>The result is a number which is mapped to the following different
-lattice structures:</p>
-<ul class="simple">
-<li>0 = UNKNOWN</li>
-<li>1 = BCC</li>
-<li>2 = FCC</li>
-<li>3 = HCP</li>
-<li>4 = ICO</li>
-</ul>
-<p>The neighbor list needed to compute this quantity is constructed each
+Analysis metric is made in the paper.
+</P>
+<P>The result is a number which is mapped to the following different
+lattice structures:
+</P>
+<UL><LI>0 = UNKNOWN
+<LI>1 = BCC
+<LI>2 = FCC
+<LI>3 = HCP
+<LI>4 = ICO 
+</UL>
+<P>The neighbor list needed to compute this quantity is constructed each
 time the calculation is performed (i.e. each time a snapshot of atoms
 is dumped).  Thus it can be inefficient to compute/dump this quantity
 too frequently or to have multiple compute/dump commands, each of
-which computes this quantity.-</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a per-atom vector, which can be accessed by
+which computes this quantity.-
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a per-atom vector, which can be accessed by
 any command that uses per-atom values from a compute as input.  See
-<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
-LAMMPS output options.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This compute is part of the USER-MISC package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>The per-atom vector values will be unitless since they are the
-integers defined above.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_centro_atom.html"><em>compute centro/atom</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="ackland"><strong>(Ackland)</strong> Ackland, Jones, Phys Rev B, 73, 054104 (2006).</p>
-</div>
-</div>
+<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
+LAMMPS output options.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This compute is part of the USER-MISC package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>The per-atom vector values will be unitless since they are the
+integers defined above.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_centro_atom.html">compute centro/atom</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Ackland"></A>
 
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+<P><B>(Ackland)</B> Ackland, Jones, Phys Rev B, 73, 054104 (2006).
+</P>
+</HTML>
diff --git a/doc/compute_angle_local.html b/doc/compute_angle_local.html
index 528a8cc3a4..60ba03541f 100644
--- a/doc/compute_angle_local.html
+++ b/doc/compute_angle_local.html
@@ -1,260 +1,87 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="compute-angle-local-command">
-<span id="index-0"></span><h1>compute angle/local command<a class="headerlink" href="#compute-angle-local-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID angle/local input1 input2 ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>angle/local = style name of this compute command</li>
-<li>one or more keywords may be appended</li>
-<li>keyword = <em>theta</em> or <em>eng</em></li>
-</ul>
-<pre class="literal-block">
-<em>theta</em> = tabulate angles
-  <em>eng</em> = tabulate angle energies
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all angle/local theta
-compute 1 all angle/local eng theta
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates properties of individual angle
+
+
+<HR>
+
+<H3>compute angle/local command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID angle/local input1 input2 ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>angle/local = style name of this compute command 
+
+<LI>one or more keywords may be appended 
+
+<LI>keyword = <I>theta</I> or <I>eng</I> 
+
+<PRE>  <I>theta</I> = tabulate angles
+  <I>eng</I> = tabulate angle energies 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all angle/local theta
+compute 1 all angle/local eng theta 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates properties of individual angle
 interactions.  The number of datums generated, aggregated across all
 processors, equals the number of angles in the system, modified by the
-group parameter as explained below.</p>
-<p>The local data stored by this command is generated by looping over all
+group parameter as explained below.
+</P>
+<P>The local data stored by this command is generated by looping over all
 the atoms owned on a processor and their angles.  An angle will only
 be included if all 3 atoms in the angle are in the specified compute
 group.  Any angles that have been broken (see the
-<a class="reference internal" href="angle_style.html"><em>angle_style</em></a> command) by setting their angle type to
-0 are not included.  Angles that have been turned off (see the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> or <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a> commands) by
+<A HREF = "angle_style.html">angle_style</A> command) by setting their angle type to
+0 are not included.  Angles that have been turned off (see the <A HREF = "fix_shake.html">fix
+shake</A> or <A HREF = "delete_bonds.html">delete_bonds</A> commands) by
 setting their angle type negative are written into the file, but their
-energy will be 0.0.</p>
-<p>Note that as atoms migrate from processor to processor, there will be
+energy will be 0.0.
+</P>
+<P>Note that as atoms migrate from processor to processor, there will be
 no consistent ordering of the entries within the local vector or array
 from one timestep to the next.  The only consistency that is
 guaranteed is that the ordering on a particular timestep will be the
 same for local vectors or arrays generated by other compute commands.
-For example, angle output from the <a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a> command can be combined
-with data from this command and output by the <a class="reference internal" href="dump.html"><em>dump local</em></a>
-command in a consistent way.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a local vector or local array depending on the
+For example, angle output from the <A HREF = "compute_property_local.html">compute
+property/local</A> command can be combined
+with data from this command and output by the <A HREF = "dump.html">dump local</A>
+command in a consistent way.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a local vector or local array depending on the
 number of keywords.  The length of the vector or number of rows in the
 array is the number of angles.  If a single keyword is specified, a
 local vector is produced.  If two or more keywords are specified, a
 local array is produced where the number of columns = the number of
 keywords.  The vector or array can be accessed by any command that
-uses local values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The output for <em>theta</em> will be in degrees.  The output for <em>eng</em> will
-be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dump.html"><em>dump local</em></a>, <a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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+uses local values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The output for <I>theta</I> will be in degrees.  The output for <I>eng</I> will
+be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dump.html">dump local</A>, <A HREF = "compute_property_local.html">compute
+property/local</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_angmom_chunk.html b/doc/compute_angmom_chunk.html
index 4005222522..2017422f12 100644
--- a/doc/compute_angmom_chunk.html
+++ b/doc/compute_angmom_chunk.html
@@ -1,270 +1,94 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="compute-angmom-chunk-command">
-<span id="index-0"></span><h1>compute angmom/chunk command<a class="headerlink" href="#compute-angmom-chunk-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID angmom/chunk chunkID
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>angmom/chunk = style name of this compute command</li>
-<li>chunkID = ID of <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 fluid angmom/chunk molchunk
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the angular momemtum of multiple
-chunks of atoms.</p>
-<p>In LAMMPS, chunks are collections of atoms defined by a <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command, which assigns each atom
+
+
+<HR>
+
+<H3>compute angmom/chunk command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID angmom/chunk chunkID 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>angmom/chunk = style name of this compute command
+<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 fluid angmom/chunk molchunk 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the angular momemtum of multiple
+chunks of atoms.
+</P>
+<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
 as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> doc page and &#8220;<a class="reference internal" href="Section_howto.html#howto-23"><span>Section_howto 23</span></a> for details of how chunks can be
+molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
+23</A> for details of how chunks can be
 defined and examples of how they can be used to measure properties of
-a system.</p>
-<p>This compute calculates the 3 components of the angular momentum
+a system.
+</P>
+<P>This compute calculates the 3 components of the angular momentum
 vector for each chunk, due to the velocity/momentum of the individual
 atoms in the chunk around the center-of-mass of the chunk.  The
 calculation includes all effects due to atoms passing thru periodic
-boundaries.</p>
-<p>Note that only atoms in the specified group contribute to the
-calculation.  The <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command
+boundaries.
+</P>
+<P>Note that only atoms in the specified group contribute to the
+calculation.  The <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command
 defines its own group; atoms will have a chunk ID = 0 if they are not
 in that group, signifying they are not assigned to a chunk, and will
 thus also not contribute to this calculation.  You can specify the
-&#8220;all&#8221; group for this command if you simply want to include atoms with
-non-zero chunk IDs.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The coordinates of an atom contribute to the chunk&#8217;s
-angular momentum in &#8220;unwrapped&#8221; form, by using the image flags
-associated with each atom.  See the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command
-for a discussion of &#8220;unwrapped&#8221; coordinates.  See the Atoms section of
-the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command for a discussion of image flags
+"all" group for this command if you simply want to include atoms with
+non-zero chunk IDs.
+</P>
+<P>IMPORTANT NOTE: The coordinates of an atom contribute to the chunk's
+angular momentum in "unwrapped" form, by using the image flags
+associated with each atom.  See the <A HREF = "dump.html">dump custom</A> command
+for a discussion of "unwrapped" coordinates.  See the Atoms section of
+the <A HREF = "read_data.html">read_data</A> command for a discussion of image flags
 and how they are set for each atom.  You can reset the image flags
-(e.g. to 0) before invoking this compute by using the <a class="reference internal" href="set.html"><em>set image</em></a> command.</p>
-</div>
-<p>The simplest way to output the results of the compute angmom/chunk
-calculation to a file is to use the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>
-command, for example:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute cc1 all chunk/atom molecule
+(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
+image</A> command.
+</P>
+<P>The simplest way to output the results of the compute angmom/chunk
+calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
+command, for example:
+</P>
+<PRE>compute cc1 all chunk/atom molecule
 compute myChunk all angmom/chunk cc1
-fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector
-</pre></div>
-</div>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global array where the number of rows = the
-number of chunks <em>Nchunk</em> as calculated by the specified <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.  The number of columns =
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
+</PRE>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global array where the number of rows = the
+number of chunks <I>Nchunk</I> as calculated by the specified <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command.  The number of columns =
 3 for the 3 xyz components of the angular momentum for each chunk.
 These values can be accessed by any command that uses global array
-values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The array values are &#8220;intensive&#8221;.  The array values will be in
-mass-velocity-distance <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="variable.html"><em>variable angmom() function</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
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+values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
+15</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The array values are "intensive".  The array values will be in
+mass-velocity-distance <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "variable.html">variable angmom() function</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_basal_atom.html b/doc/compute_basal_atom.html
index b758c427c6..8427c4e4fa 100644
--- a/doc/compute_basal_atom.html
+++ b/doc/compute_basal_atom.html
@@ -1,250 +1,82 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="compute-basal-atom-command">
-<span id="index-0"></span><h1>compute basal/atom command<a class="headerlink" href="#compute-basal-atom-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID basal/atom
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>basal/atom = style name of this compute command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all basal/atom
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Defines a computation that calculates the hexagonal close-packed &#8220;c&#8221;
+
+
+<HR>
+
+<H3>compute basal/atom command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID basal/atom 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>basal/atom = style name of this compute command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all basal/atom 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Defines a computation that calculates the hexagonal close-packed "c"
 lattice vector for each atom in the group.  It does this by
 calculating the normal unit vector to the basal plane for each atom.
 The results enable efficient identification and characterization of
-twins and grains in hexagonal close-packed structures.</p>
-<p>The output of the compute is thus the 3 components of a unit vector
+twins and grains in hexagonal close-packed structures.
+</P>
+<P>The output of the compute is thus the 3 components of a unit vector
 associdate with each atom.  The components are set to 0.0 for
-atoms not in the group.</p>
-<p>Details of the calculation are given in <a class="reference internal" href="#barrett"><span>(Barrett)</span></a>.</p>
-<p>The neighbor list needed to compute this quantity is constructed each
+atoms not in the group.
+</P>
+<P>Details of the calculation are given in <A HREF = "#Barrett">(Barrett)</A>.
+</P>
+<P>The neighbor list needed to compute this quantity is constructed each
 time the calculation is performed (i.e. each time a snapshot of atoms
 is dumped).  Thus it can be inefficient to compute/dump this quantity
 too frequently or to have multiple compute/dump commands, each of
-which computes this quantity.</p>
-<p>An example input script that uses this compute is provided
-in examples/USER/misc/basal.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a per-atom array with 3 columns, which can be
+which computes this quantity.
+</P>
+<P>An example input script that uses this compute is provided
+in examples/USER/misc/basal.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a per-atom array with 3 columns, which can be
 accessed by indices 1-3 by any command that uses per-atom values from
-a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The per-atom vector values are unitless since the 3 columns represent
-components of a unit vector.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This compute is part of the USER-MISC package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>The output of this compute will be meaningless unless the atoms are on
+a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
+15</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The per-atom vector values are unitless since the 3 columns represent
+components of a unit vector.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This compute is part of the USER-MISC package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>The output of this compute will be meaningless unless the atoms are on
 (or near) hcp lattice sites, since the calculation assumes a
-well-defined basal plane.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_centro_atom.html"><em>compute centro/atom</em></a>, <a class="reference internal" href="compute_ackland_atom.html"><em>compute ackland/atom</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="barrett"><strong>(Barrett)</strong> Barrett, Tschopp, El Kadiri, Scripta Mat. 66, p.666 (2012).</p>
-</div>
-</div>
+well-defined basal plane.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_centro_atom.html">compute centro/atom</A>, <A HREF = "compute_ackland_atom.html">compute
+ackland/atom</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Barrett"></A>
 
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diff --git a/doc/compute_body_local.html b/doc/compute_body_local.html
index 7d49a8ae38..7b8b74dfea 100644
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@@ -1,272 +1,99 @@
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-  <div class="section" id="compute-body-local-command">
-<span id="index-0"></span><h1>compute body/local command<a class="headerlink" href="#compute-body-local-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID body/local input1 input2 ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>body/local = style name of this compute command</li>
-<li>one or more keywords may be appended</li>
-<li>keyword = <em>type</em> or <em>integer</em></li>
-</ul>
-<pre class="literal-block">
-<em>type</em> = atom type of the body particle
-  <em>integer</em> = 1,2,3,etc = index of fields defined by body style
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all body/local type 1 2 3
-compute 1 all body/local 3 6
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates properties of individual body
+
+
+<HR>
+
+<H3>compute body/local command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID body/local input1 input2 ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>body/local = style name of this compute command 
+
+<LI>one or more keywords may be appended 
+
+<LI>keyword = <I>type</I> or <I>integer</I> 
+
+<PRE>  <I>type</I> = atom type of the body particle
+  <I>integer</I> = 1,2,3,etc = index of fields defined by body style 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all body/local type 1 2 3
+compute 1 all body/local 3 6 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates properties of individual body
 sub-particles.  The number of datums generated, aggregated across all
 processors, equals the number of body sub-particles plus the number of
 non-body particles in the system, modified by the group parameter as
-explained below.  See <a class="reference internal" href="Section_howto.html#howto-14"><span>Section_howto 14</span></a>
-of the manual and the <a class="reference internal" href="body.html"><em>body</em></a> doc page for more details on
-using body particles.</p>
-<p>The local data stored by this command is generated by looping over all
+explained below.  See <A HREF = "Section_howto.html#howto_14">Section_howto 14</A>
+of the manual and the <A HREF = "body.html">body</A> doc page for more details on
+using body particles.
+</P>
+<P>The local data stored by this command is generated by looping over all
 the atoms.  An atom will only be included if it is in the group.  If
 the atom is a body particle, then its N sub-particles will be looped
 over, and it will contribute N datums to the count of datums.  If it
-is not a body particle, it will contribute 1 datum.</p>
-<p>For both body particles and non-body particles, the <em>type</em> keyword
-will store the type of the atom.</p>
-<p>The <em>integer</em> keywords mean different things for body and non-body
-particles.  If the atom is not a body particle, only its <em>x</em>, <em>y</em>, <em>z</em>
-coordinates can be referenced, using the <em>integer</em> keywords 1,2,3.
+is not a body particle, it will contribute 1 datum.
+</P>
+<P>For both body particles and non-body particles, the <I>type</I> keyword
+will store the type of the atom.
+</P>
+<P>The <I>integer</I> keywords mean different things for body and non-body
+particles.  If the atom is not a body particle, only its <I>x</I>, <I>y</I>, <I>z</I>
+coordinates can be referenced, using the <I>integer</I> keywords 1,2,3.
 Note that this means that if you want to access more fields than this
 for body particles, then you cannot include non-body particles in the
-group.</p>
-<p>For a body particle, the <em>integer</em> keywords refer to fields calculated
+group.
+</P>
+<P>For a body particle, the <I>integer</I> keywords refer to fields calculated
 by the body style for each sub-particle.  The body style, as specified
-by the <a class="reference internal" href="atom_style.html"><em>atom_style body</em></a>, determines how many fields
-exist and what they are.  See the <a class="reference internal" href="body.html"><em>body</em></a> doc page for
-details of the different styles.</p>
-<p>Here is an example of how to output body information using the <a class="reference internal" href="dump.html"><em>dump local</em></a> command with this compute.  If fields 1,2,3 for the
+by the <A HREF = "atom_style.html">atom_style body</A>, determines how many fields
+exist and what they are.  See the <A HREF = "body.html">body</A> doc page for
+details of the different styles.
+</P>
+<P>Here is an example of how to output body information using the <A HREF = "dump.html">dump
+local</A> command with this compute.  If fields 1,2,3 for the
 body sub-particles are x,y,z coordinates, then the dump file will be
-formatted similar to the output of a <a class="reference internal" href="dump.html"><em>dump atom or custom</em></a>
-command.</p>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all body/local type 1 2 3
-dump 1 all local 1000 tmp.dump index c_1[1] c_1[2] c_1[3] c_1[4]
-</pre></div>
-</div>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a local vector or local array depending on the
+formatted similar to the output of a <A HREF = "dump.html">dump atom or custom</A>
+command.
+</P>
+<PRE>compute 1 all body/local type 1 2 3
+dump 1 all local 1000 tmp.dump index c_1[1] c_1[2] c_1[3] c_1[4] 
+</PRE>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a local vector or local array depending on the
 number of keywords.  The length of the vector or number of rows in the
 array is the number of datums as described above.  If a single keyword
 is specified, a local vector is produced.  If two or more keywords are
 specified, a local array is produced where the number of columns = the
 number of keywords.  The vector or array can be accessed by any
-command that uses local values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The <a class="reference internal" href="units.html"><em>units</em></a> for output values depend on the body style.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dump.html"><em>dump local</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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+command that uses local values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The <A HREF = "units.html">units</A> for output values depend on the body style.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dump.html">dump local</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_bond_local.html b/doc/compute_bond_local.html
index 16fc047c5f..db281b4fa7 100644
--- a/doc/compute_bond_local.html
+++ b/doc/compute_bond_local.html
@@ -1,268 +1,94 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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-            
-  <div class="section" id="compute-bond-local-command">
-<span id="index-0"></span><h1>compute bond/local command<a class="headerlink" href="#compute-bond-local-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID bond/local input1 input2 ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>bond/local = style name of this compute command</li>
-<li>one or more keywords may be appended</li>
-<li>keyword = <em>dist</em> or <em>eng</em></li>
-</ul>
-<pre class="literal-block">
-<em>dist</em> = bond distance
-  <em>eng</em> = bond energy
-  <em>force</em> = bond force
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all bond/local eng
-compute 1 all bond/local dist eng force
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates properties of individual bond
+
+
+<HR>
+
+<H3>compute bond/local command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID bond/local input1 input2 ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>bond/local = style name of this compute command 
+
+<LI>one or more keywords may be appended 
+
+<LI>keyword = <I>dist</I> or <I>eng</I> 
+
+<PRE>  <I>dist</I> = bond distance
+  <I>eng</I> = bond energy
+  <I>force</I> = bond force 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all bond/local eng
+compute 1 all bond/local dist eng force 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates properties of individual bond
 interactions.  The number of datums generated, aggregated across all
 processors, equals the number of bonds in the system, modified
-by the group parameter as explained below.</p>
-<p>The local data stored by this command is generated by looping over all
+by the group parameter as explained below.
+</P>
+<P>The local data stored by this command is generated by looping over all
 the atoms owned on a processor and their bonds.  A bond will only be
 included if both atoms in the bond are in the specified compute group.
-Any bonds that have been broken (see the <a class="reference internal" href="bond_style.html"><em>bond_style</em></a>
+Any bonds that have been broken (see the <A HREF = "bond_style.html">bond_style</A>
 command) by setting their bond type to 0 are not included.  Bonds that
-have been turned off (see the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> or
-<a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a> commands) by setting their bond type
-negative are written into the file, but their energy will be 0.0.</p>
-<p>Note that as atoms migrate from processor to processor, there will be
+have been turned off (see the <A HREF = "fix_shake.html">fix shake</A> or
+<A HREF = "delete_bonds.html">delete_bonds</A> commands) by setting their bond type
+negative are written into the file, but their energy will be 0.0.
+</P>
+<P>Note that as atoms migrate from processor to processor, there will be
 no consistent ordering of the entries within the local vector or array
 from one timestep to the next.  The only consistency that is
 guaranteed is that the ordering on a particular timestep will be the
 same for local vectors or arrays generated by other compute commands.
-For example, bond output from the <a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a> command can be combined
-with data from this command and output by the <a class="reference internal" href="dump.html"><em>dump local</em></a>
-command in a consistent way.</p>
-<p>Here is an example of how to do this:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all property/local batom1 batom2 btype
+For example, bond output from the <A HREF = "compute_property_local.html">compute
+property/local</A> command can be combined
+with data from this command and output by the <A HREF = "dump.html">dump local</A>
+command in a consistent way.
+</P>
+<P>Here is an example of how to do this:
+</P>
+<PRE>compute 1 all property/local batom1 batom2 btype 
 compute 2 all bond/local dist eng
-dump 1 all local 1000 tmp.dump index c_1[1] c_1[2] c_1[3] c_2[1] c_2[2]
-</pre></div>
-</div>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a local vector or local array depending on the
+dump 1 all local 1000 tmp.dump index c_1[1] c_1[2] c_1[3] c_2[1] c_2[2] 
+</PRE>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a local vector or local array depending on the
 number of keywords.  The length of the vector or number of rows in the
 array is the number of bonds.  If a single keyword is specified, a
 local vector is produced.  If two or more keywords are specified, a
 local array is produced where the number of columns = the number of
 keywords.  The vector or array can be accessed by any command that
-uses local values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The output for <em>dist</em> will be in distance <a class="reference internal" href="units.html"><em>units</em></a>.  The
-output for <em>eng</em> will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.  The output for
-<em>force</em> will be in force <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dump.html"><em>dump local</em></a>, <a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
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+uses local values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The output for <I>dist</I> will be in distance <A HREF = "units.html">units</A>.  The
+output for <I>eng</I> will be in energy <A HREF = "units.html">units</A>.  The output for
+<I>force</I> will be in force <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dump.html">dump local</A>, <A HREF = "compute_property_local.html">compute
+property/local</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_centro_atom.html b/doc/compute_centro_atom.html
index e43de7e11d..6b3c037103 100644
--- a/doc/compute_centro_atom.html
+++ b/doc/compute_centro_atom.html
@@ -1,297 +1,126 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="compute-centro-atom-command">
-<span id="index-0"></span><h1>compute centro/atom command<a class="headerlink" href="#compute-centro-atom-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID centro/atom lattice
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>centro/atom = style name of this compute command</li>
-<li>lattice = <em>fcc</em> or <em>bcc</em> or N = # of neighbors per atom to include</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all centro/atom fcc
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all centro/atom 8
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the centro-symmetry parameter for
+
+
+<HR>
+
+<H3>compute centro/atom command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID centro/atom lattice 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>centro/atom = style name of this compute command
+<LI>lattice = <I>fcc</I> or <I>bcc</I> or N = # of neighbors per atom to include 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all centro/atom fcc 
+</PRE>
+<PRE>compute 1 all centro/atom 8 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the centro-symmetry parameter for
 each atom in the group.  In solid-state systems the centro-symmetry
 parameter is a useful measure of the local lattice disorder around an
 atom and can be used to characterize whether the atom is part of a
 perfect lattice, a local defect (e.g. a dislocation or stacking
-fault), or at a surface.</p>
-<p>The value of the centro-symmetry parameter will be 0.0 for atoms not
-in the specified compute group.</p>
-<p>This parameter is computed using the following formula from
-<a class="reference internal" href="#kelchner"><span>(Kelchner)</span></a></p>
-<img alt="_images/centro_symmetry.jpg" class="align-center" src="_images/centro_symmetry.jpg" />
-<p>where the <em>N</em> nearest neighbors or each atom are identified and Ri and
+fault), or at a surface.
+</P>
+<P>The value of the centro-symmetry parameter will be 0.0 for atoms not
+in the specified compute group.
+</P>
+<P>This parameter is computed using the following formula from
+<A HREF = "#Kelchner">(Kelchner)</A>
+</P>
+<CENTER><IMG SRC = "Eqs/centro_symmetry.jpg">
+</CENTER>
+<P>where the <I>N</I> nearest neighbors or each atom are identified and Ri and
 Ri+N/2 are vectors from the central atom to a particular pair of
 nearest neighbors.  There are N*(N-1)/2 possible neighbor pairs that
 can contribute to this formula.  The quantity in the sum is computed
 for each, and the N/2 smallest are used.  This will typically be for
 pairs of atoms in symmetrically opposite positions with respect to the
-central atom; hence the i+N/2 notation.</p>
-<p><em>N</em> is an input parameter, which should be set to correspond to the
+central atom; hence the i+N/2 notation.
+</P>
+<P><I>N</I> is an input parameter, which should be set to correspond to the
 number of nearest neighbors in the underlying lattice of atoms.  If
-the keyword <em>fcc</em> or <em>bcc</em> is used, <em>N</em> is set to 12 and 8
-respectively.  More generally, <em>N</em> can be set to a positive, even
-integer.</p>
-<p>For an atom on a lattice site, surrounded by atoms on a perfect
+the keyword <I>fcc</I> or <I>bcc</I> is used, <I>N</I> is set to 12 and 8
+respectively.  More generally, <I>N</I> can be set to a positive, even
+integer.
+</P>
+<P>For an atom on a lattice site, surrounded by atoms on a perfect
 lattice, the centro-symmetry parameter will be 0.  It will be near 0
 for small thermal perturbations of a perfect lattice.  If a point
 defect exists, the symmetry is broken, and the parameter will be a
 larger positive value.  An atom at a surface will have a large
-positive parameter.  If the atom does not have <em>N</em> neighbors (within
+positive parameter.  If the atom does not have <I>N</I> neighbors (within
 the potential cutoff), then its centro-symmetry parameter is set to
-0.0.</p>
-<p>Only atoms within the cutoff of the pairwise neighbor list are
+0.0.
+</P>
+<P>Only atoms within the cutoff of the pairwise neighbor list are
 considered as possible neighbors.  Atoms not in the compute group are
-included in the <em>N</em> neighbors used in this calculation.</p>
-<p>The neighbor list needed to compute this quantity is constructed each
+included in the <I>N</I> neighbors used in this calculation.
+</P>
+<P>The neighbor list needed to compute this quantity is constructed each
 time the calculation is performed (e.g. each time a snapshot of atoms
 is dumped).  Thus it can be inefficient to compute/dump this quantity
 too frequently or to have multiple compute/dump commands, each with a
-<em>centro/atom</em> style.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a per-atom vector, which can be accessed by
+<I>centro/atom</I> style.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a per-atom vector, which can be accessed by
 any command that uses per-atom values from a compute as input.  See
-<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
-LAMMPS output options.</p>
-<p>The per-atom vector values are unitless values &gt;= 0.0.  Their
+<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
+LAMMPS output options.
+</P>
+<P>The per-atom vector values are unitless values >= 0.0.  Their
 magnitude depends on the lattice style due to the number of
 contibuting neighbor pairs in the summation in the formula above.  And
 it depends on the local defects surrounding the central atom, as
-described above.</p>
-<p>Here are typical centro-symmetry values, from a a nanoindentation
+described above.
+</P>
+<P>Here are typical centro-symmetry values, from a a nanoindentation
 simulation into gold (FCC).  These were provided by Jon Zimmerman
-(Sandia):</p>
-<div class="highlight-python"><div class="highlight"><pre>Bulk lattice = 0
+(Sandia):
+</P>
+<PRE>Bulk lattice = 0
 Dislocation core ~ 1.0 (0.5 to 1.25)
 Stacking faults ~ 5.0 (4.0 to 6.0)
-Free surface ~ 23.0
-</pre></div>
-</div>
-<p>These values are <em>not</em> normalized by the square of the lattice
-parameter.  If they were, normalized values would be:</p>
-<div class="highlight-python"><div class="highlight"><pre>Bulk lattice = 0
+Free surface ~ 23.0 
+</PRE>
+<P>These values are *not* normalized by the square of the lattice
+parameter.  If they were, normalized values would be:
+</P>
+<PRE>Bulk lattice = 0
 Dislocation core ~ 0.06 (0.03 to 0.075)
 Stacking faults ~ 0.3 (0.24 to 0.36)
-Free surface ~ 1.38
-</pre></div>
-</div>
-<p>For BCC materials, the values for dislocation cores and free surfaces
+Free surface ~ 1.38 
+</PRE>
+<P>For BCC materials, the values for dislocation cores and free surfaces
 would be somewhat different, due to their being only 8 neighbors instead
-of 12.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_cna_atom.html"><em>compute cna/atom</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="kelchner"><strong>(Kelchner)</strong> Kelchner, Plimpton, Hamilton, Phys Rev B, 58, 11085 (1998).</p>
-</div>
-</div>
+of 12.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_cna_atom.html">compute cna/atom</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Kelchner"></A>
 
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+<P><B>(Kelchner)</B> Kelchner, Plimpton, Hamilton, Phys Rev B, 58, 11085 (1998).
+</P>
+</HTML>
diff --git a/doc/compute_chunk_atom.html b/doc/compute_chunk_atom.html
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-            
-  <div class="section" id="compute-chunk-atom-command">
-<span id="index-0"></span><h1>compute chunk/atom command<a class="headerlink" href="#compute-chunk-atom-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID chunk/atom style args keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>chunk/atom = style name of this compute command</li>
-</ul>
-<pre class="literal-block">
-style = <em>bin/1d</em> or <em>bin/2d</em> or <em>bin/3d</em> or <em>type</em> or <em>molecule</em> or <em>compute/fix/variable</em>
-  <em>bin/1d</em> args = dim origin delta
-    dim = <em>x</em> or <em>y</em> or <em>z</em>
-    origin = <em>lower</em> or <em>center</em> or <em>upper</em> or coordinate value (distance units)
+
+
+<HR>
+
+<H3>compute chunk/atom command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID chunk/atom style args keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>chunk/atom = style name of this compute command 
+
+<PRE>style = <I>bin/1d</I> or <I>bin/2d</I> or <I>bin/3d</I> or <I>type</I> or <I>molecule</I> or <I>compute/fix/variable</I>
+  <I>bin/1d</I> args = dim origin delta
+    dim = <I>x</I> or <I>y</I> or <I>z</I>
+    origin = <I>lower</I> or <I>center</I> or <I>upper</I> or coordinate value (distance units)
     delta = thickness of spatial bins in dim (distance units)
-  <em>bin/2d</em> args = dim origin delta dim origin delta
-    dim = <em>x</em> or <em>y</em> or <em>z</em>
-    origin = <em>lower</em> or <em>center</em> or <em>upper</em> or coordinate value (distance units)
+  <I>bin/2d</I> args = dim origin delta dim origin delta
+    dim = <I>x</I> or <I>y</I> or <I>z</I>
+    origin = <I>lower</I> or <I>center</I> or <I>upper</I> or coordinate value (distance units)
     delta = thickness of spatial bins in dim (distance units)
-  <em>bin/3d</em> args = dim origin delta dim origin delta dim origin delta
-    dim = <em>x</em> or <em>y</em> or <em>z</em>
-    origin = <em>lower</em> or <em>center</em> or <em>upper</em> or coordinate value (distance units)
+  <I>bin/3d</I> args = dim origin delta dim origin delta dim origin delta
+    dim = <I>x</I> or <I>y</I> or <I>z</I>
+    origin = <I>lower</I> or <I>center</I> or <I>upper</I> or coordinate value (distance units)
     delta = thickness of spatial bins in dim (distance units)
-  <em>type</em> args = none
-  <em>molecule</em> args = none
-  <em>compute/fix/variable</em> = c_ID, c_ID[I], f_ID, f_ID[I], v_name with no args
+  <I>type</I> args = none
+  <I>molecule</I> args = none
+  <I>compute/fix/variable</I> = c_ID, c_ID[I], f_ID, f_ID[I], v_name with no args
     c_ID = per-atom vector calculated by a compute with ID
     c_ID[I] = Ith column of per-atom array calculated by a compute with ID
     f_ID = per-atom vector calculated by a fix with ID
     f_ID[I] = Ith column of per-atom array calculated by a fix with ID
-    v_name = per-atom vector calculated by an atom-style variable with name
-</pre>
-<ul class="simple">
-<li>zero or more keyword/values pairs may be appended</li>
-<li>keyword = <em>region</em> or <em>nchunk</em> or <em>static</em> or <em>compress</em> or <em>bound</em> or <em>discard</em> or <em>units</em></li>
-</ul>
-<pre class="literal-block">
-<em>region</em> value = region-ID
+    v_name = per-atom vector calculated by an atom-style variable with name 
+</PRE>
+<LI>zero or more keyword/values pairs may be appended 
+
+<LI>keyword = <I>region</I> or <I>nchunk</I> or <I>static</I> or <I>compress</I> or <I>bound</I> or <I>discard</I> or <I>units</I> 
+
+<PRE>  <I>region</I> value = region-ID
     region-ID = ID of region atoms must be in to be part of a chunk
-  <em>nchunk</em> value = <em>once</em> or <em>every</em>
+  <I>nchunk</I> value = <I>once</I> or <I>every</I>
     once = only compute the number of chunks once
     every = re-compute the number of chunks whenever invoked
-  <em>limit</em> values = 0 or Nc max or Nc exact
+  <I>limit</I> values = 0 or Nc max or Nc exact
     0 = no limit on the number of chunks
-    Nc max = limit number of chunks to be &lt;= Nc
+    Nc max = limit number of chunks to be <= Nc
     Nc exact = set number of chunks to exactly Nc
-  <em>ids</em> value = <em>once</em> or <em>nfreq</em> or <em>every</em>
+  <I>ids</I> value = <I>once</I> or <I>nfreq</I> or <I>every</I>
     once = assign chunk IDs to atoms only once, they persist thereafter
-    nfreq = assign chunk IDs to atoms only once every Nfreq steps (if invoked by <a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a> which sets Nfreq)
+    nfreq = assign chunk IDs to atoms only once every Nfreq steps (if invoked by <A HREF = "fix_ave_chunk.html">fix ave/chunk</A> which sets Nfreq)
     every = assign chunk IDs to atoms whenever invoked
-  <em>compress</em> value = <em>yes</em> or <em>no</em>
+  <I>compress</I> value = <I>yes</I> or <I>no</I>
     yes = compress chunk IDs to eliminate IDs with no atoms
     no = do not compress chunk IDs even if some IDs have no atoms
-  <em>discard</em> value = <em>yes</em> or <em>no</em> or <em>mixed</em>
+  <I>discard</I> value = <I>yes</I> or <I>no</I> or <I>mixed</I>
     yes = discard atoms with out-of-range chunk IDs by assigning a chunk ID = 0
     no = keep atoms with out-of-range chunk IDs by assigning a valid chunk ID
     mixed = keep or discard such atoms according to spatial binning rule
-  <em>bound</em> values = x/y/z lo hi
-    x/y/z = <em>x</em> or <em>y</em> or <em>z</em> to bound sptial bins in this dimension
-    lo = <em>lower</em> or coordinate value (distance units)
-    hi = <em>upper</em> or coordinate value (distance units)
-  <em>units</em> value = <em>box</em> or <em>lattice</em> or <em>reduced</em>
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all chunk/atom type
+  <I>bound</I> values = x/y/z lo hi
+    x/y/z = <I>x</I> or <I>y</I> or <I>z</I> to bound sptial bins in this dimension
+    lo = <I>lower</I> or coordinate value (distance units)
+    hi = <I>upper</I> or coordinate value (distance units)
+  <I>units</I> value = <I>box</I> or <I>lattice</I> or <I>reduced</I> 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all chunk/atom type
 compute 1 all chunk/atom bin/1d z lower 0.02 units reduced
 compute 1 all chunk/atom bin/2d z lower 1.0 y 0.0 2.5
-compute 1 all chunk/atom molecule region sphere nchunk once ids once compress yes
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates an integer chunk ID from 1 to
+compute 1 all chunk/atom molecule region sphere nchunk once ids once compress yes 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates an integer chunk ID from 1 to
 Nchunk for each atom in the group.  Values of chunk IDs are determined
-by the <em>style</em> of chunk, which can be based on atom type or molecule
+by the <I>style</I> of chunk, which can be based on atom type or molecule
 ID or spatial binning or a per-atom property or value calculated by
-another <a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="fix.html"><em>fix</em></a>, or <a class="reference internal" href="variable.html"><em>atom-style variable</em></a>.  Per-atom chunk IDs can be used by other
-computes with &#8220;chunk&#8221; in their style name, such as <a class="reference internal" href="compute_com_chunk.html"><em>compute com/chunk</em></a> or <a class="reference internal" href="compute_msd_chunk.html"><em>compute msd/chunk</em></a>.  Or they can be used by the <a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a> command to sum and time average a
+another <A HREF = "compute.html">compute</A>, <A HREF = "fix.html">fix</A>, or <A HREF = "variable.html">atom-style
+variable</A>.  Per-atom chunk IDs can be used by other
+computes with "chunk" in their style name, such as <A HREF = "compute_com_chunk.html">compute
+com/chunk</A> or <A HREF = "compute_msd_chunk.html">compute
+msd/chunk</A>.  Or they can be used by the <A HREF = "fix_ave_chunk.html">fix
+ave/chunk</A> command to sum and time average a
 variety of per-atom properties over the atoms in each chunk.  Or they
 can simply be accessed by any command that uses per-atom values from a
-compute as input, as discussed in <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a>.</p>
-<p>See <a class="reference internal" href="Section_howto.html#howto-23"><span>Section_howto 23</span></a> for an overview of
+compute as input, as discussed in <A HREF = "Section_howto.html#howto_15">Section_howto
+15</A>.
+</P>
+<P>See <A HREF = "Section_howto.html#howto_23">Section_howto 23</A> for an overview of
 how this compute can be used with a variety of other commands to
 tabulate properties of a simulation.  The howto section gives several
 examples of input script commands that can be used to calculate
-interesting properties.</p>
-<p>Conceptually it is important to realize that this compute does two
-simple things.  First, it sets the value of <em>Nchunk</em> = the number of
+interesting properties.
+</P>
+<P>Conceptually it is important to realize that this compute does two
+simple things.  First, it sets the value of <I>Nchunk</I> = the number of
 chunks, which can be a constant value or change over time.  Second, it
 assigns each atom to a chunk via a chunk ID.  Chunk IDs range from 1
-to <em>Nchunk</em> inclusive; some chunks may have no atoms assigned to them.
+to <I>Nchunk</I> inclusive; some chunks may have no atoms assigned to them.
 Atoms that do not belong to any chunk are assigned a value of 0.  Note
 that the two operations are not always performed together.  For
-example, spatial bins can be setup once (which sets <em>Nchunk</em>), and
+example, spatial bins can be setup once (which sets <I>Nchunk</I>), and
 atoms assigned to those bins many times thereafter (setting their
-chunk IDs).</p>
-<p>All other commands in LAMMPS that use chunk IDs assume there are
-<em>Nchunk</em> number of chunks, and that every atom is assigned to one of
-those chunks, or not assigned to any chunk.</p>
-<p>There are many options for specifying for how and when <em>Nchunk</em> is
+chunk IDs).
+</P>
+<P>All other commands in LAMMPS that use chunk IDs assume there are
+<I>Nchunk</I> number of chunks, and that every atom is assigned to one of
+those chunks, or not assigned to any chunk.
+</P>
+<P>There are many options for specifying for how and when <I>Nchunk</I> is
 calculated, and how and when chunk IDs are assigned to atoms.  The
-details depend on the chunk <em>style</em> and its <em>args</em>, as well as
-optional keyword settings.  They can also depend on whether a <a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a> command is using this compute, since
-that command requires <em>Nchunk</em> to remain static across windows of
-timesteps it specifies, while it accumulates per-chunk averages.</p>
-<p>The details are described below.</p>
-<p>The different chunk styles operate as follows.  For each style, how it
-calculates <em>Nchunk</em> and assigns chunk IDs to atoms is explained.  Note
+details depend on the chunk <I>style</I> and its <I>args</I>, as well as
+optional keyword settings.  They can also depend on whether a <A HREF = "fix_ave_chunk.html">fix
+ave/chunk</A> command is using this compute, since
+that command requires <I>Nchunk</I> to remain static across windows of
+timesteps it specifies, while it accumulates per-chunk averages.
+</P>
+<P>The details are described below.
+</P>
+<HR>
+
+<HR>
+
+<P>The different chunk styles operate as follows.  For each style, how it
+calculates <I>Nchunk</I> and assigns chunk IDs to atoms is explained.  Note
 that using the optional keywords can change both of those actions, as
-described further below where the keywords are discussed.</p>
-<hr class="docutils" />
-<p>The <em>binning</em> styles perform a spatial binning of atoms, and assign an
-atom the chunk ID corresponding to the bin number it is in.  <em>Nchunk</em>
+described further below where the keywords are discussed.
+</P>
+<HR>
+
+<P>The <I>binning</I> styles perform a spatial binning of atoms, and assign an
+atom the chunk ID corresponding to the bin number it is in.  <I>Nchunk</I>
 is set to the number of bins, which can change if the simulation box
-size changes.</p>
-<p>The <em>bin/1d</em>, <em>bin/2d</em>, and <em>bin/3d</em> styles define bins as 1d layers
-(slabs), 2d pencils, or 3d boxes.  The <em>dim</em>, <em>origin</em>, and <em>delta</em>
+size changes.
+</P>
+<P>The <I>bin/1d</I>, <I>bin/2d</I>, and <I>bin/3d</I> styles define bins as 1d layers
+(slabs), 2d pencils, or 3d boxes.  The <I>dim</I>, <I>origin</I>, and <I>delta</I>
 settings are specified 1, 2, or 3 times.  For 2d or 3d bins, there is
 no restriction on specifying dim = x before dim = y or z, or dim = y
-before dim = z.  Bins in a particular <em>dim</em> have a bin size in that
-dimension given by <em>delta</em>.  In each dimension, bins are defined
-relative to a specified <em>origin</em>, which may be the lower/upper edge of
+before dim = z.  Bins in a particular <I>dim</I> have a bin size in that
+dimension given by <I>delta</I>.  In each dimension, bins are defined
+relative to a specified <I>origin</I>, which may be the lower/upper edge of
 the simulation box (in that dimension), or its center point, or a
 specified coordinate value.  Starting at the origin, sufficient bins
 are created in both directions to completely span the simulation box
-or the bounds specified by the optional <em>bounds</em> keyword.</p>
-<p>For orthogonal simulation boxes, the bins are layers, pencils, or
+or the bounds specified by the optional <I>bounds</I> keyword.
+</P>
+<P>For orthogonal simulation boxes, the bins are layers, pencils, or
 boxes aligned with the xyz coordinate axes.  For triclinic
 (non-orthogonal) simulation boxes, the bin faces are parallel to the
-tilted faces of the simulation box.  See <a class="reference internal" href="Section_howto.html#howto-12"><span>this section</span></a> of the manual for a discussion of
+tilted faces of the simulation box.  See <A HREF = "Section_howto.html#howto_12">this
+section</A> of the manual for a discussion of
 the geometry of triclinic boxes in LAMMPS.  As described there, a
 tilted simulation box has edge vectors a,b,c.  In that nomenclature,
-bins in the x dimension have faces with normals in the &#8220;b&#8221; cross &#8220;c&#8221;
-direction.  Bins in y have faces normal to the &#8220;a&#8221; cross &#8220;c&#8221;
-direction.  And bins in z have faces normal to the &#8220;a&#8221; cross &#8220;b&#8221;
+bins in the x dimension have faces with normals in the "b" cross "c"
+direction.  Bins in y have faces normal to the "a" cross "c"
+direction.  And bins in z have faces normal to the "a" cross "b"
 direction.  Note that in order to define the size and position of
-these bins in an unambiguous fashion, the <em>units</em> option must be set
-to <em>reduced</em> when using a triclinic simulation box, as noted below.</p>
-<p>The meaning of <em>origin</em> and <em>delta</em> for triclinic boxes is as follows.
+these bins in an unambiguous fashion, the <I>units</I> option must be set
+to <I>reduced</I> when using a triclinic simulation box, as noted below.
+</P>
+<P>The meaning of <I>origin</I> and <I>delta</I> for triclinic boxes is as follows.
 Consider a triclinic box with bins that are 1d layers or slabs in the
-x dimension.  No matter how the box is tilted, an <em>origin</em> of 0.0
-means start layers at the lower &#8220;b&#8221; cross &#8220;c&#8221; plane of the simulation
-box and an <em>origin</em> of 1.0 means to start layers at the upper &#8220;b&#8221;
-cross &#8220;c&#8221; face of the box.  A <em>delta</em> value of 0.1 in <em>reduced</em> units
+x dimension.  No matter how the box is tilted, an <I>origin</I> of 0.0
+means start layers at the lower "b" cross "c" plane of the simulation
+box and an <I>origin</I> of 1.0 means to start layers at the upper "b"
+cross "c" face of the box.  A <I>delta</I> value of 0.1 in <I>reduced</I> units
 means there will be 10 layers from 0.0 to 1.0, regardless of the
-current size or shape of the simulation box.</p>
-<p>The created bins (and hence the chunk IDs) are numbered consecutively
-from 1 to the number of bins = <em>Nchunk</em>.  For 2d and 3d bins, the
+current size or shape of the simulation box.
+</P>
+<P>The created bins (and hence the chunk IDs) are numbered consecutively
+from 1 to the number of bins = <I>Nchunk</I>.  For 2d and 3d bins, the
 numbering varies most rapidly in the first dimension (which could be
 x, y, or z), next rapidly in the 2nd dimension, and most slowly in the
-3rd dimension.</p>
-<p>Each time this compute is invoked, each atom is mapped to a bin based
+3rd dimension.
+</P>
+<P>Each time this compute is invoked, each atom is mapped to a bin based
 on its current position.  Note that between reneighboring timesteps,
 atoms can move outside the current simulation box.  If the box is
 periodic (in that dimension) the atom is remapping into the periodic
 box for purposes of binning.  If the box in not periodic, the atom may
 have moved outside the bounds of all bins.  If an atom is not inside
-any bin, the <em>discard</em> keyword is used to determine how a chunk ID is
-assigned to the atom.</p>
-<hr class="docutils" />
-<p>The <em>type</em> style uses the atom type as the chunk ID.  <em>Nchunk</em> is set
+any bin, the <I>discard</I> keyword is used to determine how a chunk ID is
+assigned to the atom.
+</P>
+<HR>
+
+<P>The <I>type</I> style uses the atom type as the chunk ID.  <I>Nchunk</I> is set
 to the number of atom types defined for the simulation, e.g. via the
-<a class="reference internal" href="create_box.html"><em>create_box</em></a> or <a class="reference internal" href="read_data.html"><em>read_data</em></a> commands.</p>
-<hr class="docutils" />
-<p>The <em>molecule</em> style uses the molecule ID of each atom as its chunk
-ID.  <em>Nchunk</em> is set to the largest chunk ID.  Note that this excludes
+<A HREF = "create_box.html">create_box</A> or <A HREF = "read_data.html">read_data</A> commands.
+</P>
+<HR>
+
+<P>The <I>molecule</I> style uses the molecule ID of each atom as its chunk
+ID.  <I>Nchunk</I> is set to the largest chunk ID.  Note that this excludes
 molecule IDs for atoms which are not in the specified group or
-optional region.</p>
-<p>There is no requirement that all atoms in a particular molecule are
+optional region.
+</P>
+<P>There is no requirement that all atoms in a particular molecule are
 assigned the same chunk ID (zero or non-zero), though you probably
 want that to be the case, if you wish to compute a per-molecule
 property.  LAMMPS will issue a warning if that is not the case, but
-only the first time that <em>Nchunk</em> is calculated.</p>
-<p>Note that atoms with a molecule ID = 0, which may be non-molecular
+only the first time that <I>Nchunk</I> is calculated.
+</P>
+<P>Note that atoms with a molecule ID = 0, which may be non-molecular
 solvent atoms, have an out-of-range chunk ID.  These atoms are
-discarded (not assigned to any chunk) or assigned to <em>Nchunk</em>,
-depending on the value of the <em>discard</em> keyword.</p>
-<hr class="docutils" />
-<p>The <em>compute/fix/variable</em> styles set the chunk ID of each atom based
+discarded (not assigned to any chunk) or assigned to <I>Nchunk</I>,
+depending on the value of the <I>discard</I> keyword.
+</P>
+<HR>
+
+<P>The <I>compute/fix/variable</I> styles set the chunk ID of each atom based
 on a quantity calculated and stored by a compute, fix, or variable.
 In each case, it must be a per-atom quantity.  In each case the
 referenced floating point values are converted to an integer chunk ID
 as follows.  The floating point value is truncated (rounded down) to
-an integer value.  If the integer value is &lt;= 0, then a chunk ID of 0
-is assigned to the atom.  If the integer value is &gt; 0, it becomes the
-chunk ID to the atom.  <em>Nchunk</em> is set to the largest chunk ID.  Note
+an integer value.  If the integer value is <= 0, then a chunk ID of 0
+is assigned to the atom.  If the integer value is > 0, it becomes the
+chunk ID to the atom.  <I>Nchunk</I> is set to the largest chunk ID.  Note
 that this excludes atoms which are not in the specified group or
-optional region.</p>
-<p>If the style begins with &#8220;<a href="#id1"><span class="problematic" id="id2">c_</span></a>&#8221;, a compute ID must follow which has been
+optional region.
+</P>
+<P>If the style begins with "c_", a compute ID must follow which has been
 previously defined in the input script.  If no bracketed integer is
 appended, the per-atom vector calculated by the compute is used.  If a
 bracketed integer is appended, the Ith column of the per-atom array
 calculated by the compute is used.  Users can also write code for
-their own compute styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
-<p>If the style begins with &#8220;<a href="#id3"><span class="problematic" id="id4">f_</span></a>&#8221;, a fix ID must follow which has been
+their own compute styles and <A HREF = "Section_modify.html">add them to LAMMPS</A>.
+</P>
+<P>If the style begins with "f_", a fix ID must follow which has been
 previously defined in the input script.  If no bracketed integer is
 appended, the per-atom vector calculated by the fix is used.  If a
 bracketed integer is appended, the Ith column of the per-atom array
 calculated by the fix is used.  Note that some fixes only produce
 their values on certain timesteps, which must be compatible with the
 timestep on which this compute accesses the fix, else an error
-results.  Users can also write code for their own fix styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
-<p>If a value begins with &#8220;<a href="#id5"><span class="problematic" id="id6">v_</span></a>&#8221;, a variable name for an <em>atom</em> or
-<em>atomfile</em> style <a class="reference internal" href="variable.html"><em>variable</em></a> must follow which has been
-previously defined in the input script.  Variables of style <em>atom</em> can
+results.  Users can also write code for their own fix styles and <A HREF = "Section_modify.html">add
+them to LAMMPS</A>.
+</P>
+<P>If a value begins with "v_", a variable name for an <I>atom</I> or
+<I>atomfile</I> style <A HREF = "variable.html">variable</A> must follow which has been
+previously defined in the input script.  Variables of style <I>atom</I> can
 reference thermodynamic keywords and various per-atom attributes, or
 invoke other computes, fixes, or variables when they are evaluated, so
 this is a very general means of generating per-atom quantities to
-treat as a chunk ID.</p>
-<p>Normally, <em>Nchunk</em> = the number of chunks, is re-calculated every time
+treat as a chunk ID.
+</P>
+<HR>
+
+<HR>
+
+<P>Normally, <I>Nchunk</I> = the number of chunks, is re-calculated every time
 this fix is invoked, though the value may or may not change.  As
-explained below, the <em>nchunk</em> keyword can be set to <em>once</em> which means
-<em>Nchunk</em> will never change.</p>
-<p>If a <a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a> command uses this compute, it
-can also turn off the re-calculation of <em>Nchunk</em> for one or more
+explained below, the <I>nchunk</I> keyword can be set to <I>once</I> which means
+<I>Nchunk</I> will never change.
+</P>
+<P>If a <A HREF = "fix_ave_chunk.html">fix ave/chunk</A> command uses this compute, it
+can also turn off the re-calculation of <I>Nchunk</I> for one or more
 windows of timesteps.  The extent of the windows, during which Nchunk
-is held constant, are determined by the <em>Nevery</em>, <em>Nrepeat</em>, <em>Nfreq</em>
-values and the <em>ave</em> keyword setting that are used by the <a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a> command.</p>
-<p>Specifically, if <em>ave</em> = <em>one</em>, then for each span of <em>Nfreq</em>
-timesteps, <em>Nchunk</em> is held constant between the first timestep when
+is held constant, are determined by the <I>Nevery</I>, <I>Nrepeat</I>, <I>Nfreq</I>
+values and the <I>ave</I> keyword setting that are used by the <A HREF = "fix_ave_chunk.html">fix
+ave/chunk</A> command.
+</P>
+<P>Specifically, if <I>ave</I> = <I>one</I>, then for each span of <I>Nfreq</I>
+timesteps, <I>Nchunk</I> is held constant between the first timestep when
 averaging is done (within the Nfreq-length window), and the last
-timestep when averaging is done (multiple of Nfreq).  If <em>ave</em> =
-<em>running</em> or <em>window</em>, then <em>Nchunk</em> is held constant forever,
-starting on the first timestep when the <a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a> command invokes this compute.</p>
-<p>Note that multiple <a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a> commands can use
+timestep when averaging is done (multiple of Nfreq).  If <I>ave</I> =
+<I>running</I> or <I>window</I>, then <I>Nchunk</I> is held constant forever,
+starting on the first timestep when the <A HREF = "fix_ave_chunk.html">fix
+ave/chunk</A> command invokes this compute.
+</P>
+<P>Note that multiple <A HREF = "fix_ave_chunk.html">fix ave/chunk</A> commands can use
 the same compute chunk/atom compute.  However, the time windows they
-induce for holding <em>Nchunk</em> constant must be identical, else an error
-will be generated.</p>
-<p>The various optional keywords operate as follows.  Note that some of
+induce for holding <I>Nchunk</I> constant must be identical, else an error
+will be generated.
+</P>
+<HR>
+
+<HR>
+
+<P>The various optional keywords operate as follows.  Note that some of
 them function differently or are ignored by different chunk styles.
 Some of them also have different default values, depending on
-the chunk style, as listed below.</p>
-<p>The <em>region</em> keyword applies to all chunk styles.  If used, an atom
+the chunk style, as listed below.
+</P>
+<P>The <I>region</I> keyword applies to all chunk styles.  If used, an atom
 must be in both the specified group and the specified geometric
-<a class="reference internal" href="region.html"><em>region</em></a> to be assigned to a chunk.</p>
-<hr class="docutils" />
-<p>The <em>nchunk</em> keyword applies to all chunk styles.  It specifies how
-often <em>Nchunk</em> is recalculated, which in turn can affect the chunk IDs
-assigned to individual atoms.</p>
-<p>If <em>nchunk</em> is set to <em>once</em>, then <em>Nchunk</em> is only calculated once,
-the first time this compute is invoked.  If <em>nchunk</em> is set to
-<em>every</em>, then <em>Nchunk</em> is re-calculated every time the compute is
+<A HREF = "region.html">region</A> to be assigned to a chunk.
+</P>
+<HR>
+
+<P>The <I>nchunk</I> keyword applies to all chunk styles.  It specifies how
+often <I>Nchunk</I> is recalculated, which in turn can affect the chunk IDs
+assigned to individual atoms.
+</P>
+<P>If <I>nchunk</I> is set to <I>once</I>, then <I>Nchunk</I> is only calculated once,
+the first time this compute is invoked.  If <I>nchunk</I> is set to
+<I>every</I>, then <I>Nchunk</I> is re-calculated every time the compute is
 invoked.  Note that, as described above, the use of this compute
-by the <a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a> command can override
-the <em>every</em> setting.</p>
-<p>The default values for <em>nchunk</em> are listed below and depend on the
+by the <A HREF = "fix_ave_chunk.html">fix ave/chunk</A> command can override
+the <I>every</I> setting.
+</P>
+<P>The default values for <I>nchunk</I> are listed below and depend on the
 chunk style and other system and keyword settings.  They attempt to
 represent typical use cases for the various chunk styles.  The
-<em>nchunk</em> value can always be set explicitly if desired.</p>
-<hr class="docutils" />
-<p>The <em>limit</em> keyword can be used to limit the calculated value of
-<em>Nchunk</em> = the number of chunks.  The limit is applied each time
-<em>Nchunk</em> is calculated, which also limits the chunk IDs assigned to
-any atom.  The <em>limit</em> keyword is used by all chunk styles except the
-<em>binning</em> styles, which ignore it.  This is because the number of bins
-can be tailored using the <em>bound</em> keyword (described below) which
-effectively limits the size of <em>Nchunk</em>.</p>
-<p>If <em>limit</em> is set to <em>Nc</em> = 0, then no limit is imposed on <em>Nchunk</em>,
-though the <em>compress</em> keyword can still be used to reduce <em>Nchunk</em>, as
-described below.</p>
-<p>If <em>Nc</em> &gt; 0, then the effect of the <em>limit</em> keyword depends on whether
-the <em>compress</em> keyword is also used with a setting of <em>yes</em>, and
-whether the <em>compress</em> keyword is specified before the <em>limit</em> keyword
-or after.</p>
-<p>In all cases, <em>Nchunk</em> is first calculated in the usual way for each
-chunk style, as described above.</p>
-<p>First, here is what occurs if <em>compress yes</em> is not set.  If <em>limit</em>
-is set to <em>Nc max</em>, then <em>Nchunk</em> is reset to the smaller of <em>Nchunk</em>
-and <em>Nc</em>.  If <em>limit</em> is set to <em>Nc exact</em>, then <em>Nchunk</em> is reset to
-<em>Nc</em>, whether the original <em>Nchunk</em> was larger or smaller than <em>Nc</em>.
-If <em>Nchunk</em> shrank due to the <em>limit</em> setting, then atom chunk IDs &gt;
-<em>Nchunk</em> will be reset to 0 or <em>Nchunk</em>, depending on the setting of
-the <em>discard</em> keyword.  If <em>Nchunk</em> grew, there will simply be some
-chunks with no atoms assigned to them.</p>
-<p>If <em>compress yes</em> is set, and the <em>compress</em> keyword comes before the
-<em>limit</em> keyword, the compression operation is performed first, as
-described below, which resets <em>Nchunk</em>.  The <em>limit</em> keyword is then
-applied to the new <em>Nchunk</em> value, exactly as described in the
+<I>nchunk</I> value can always be set explicitly if desired.
+</P>
+<HR>
+
+<P>The <I>limit</I> keyword can be used to limit the calculated value of
+<I>Nchunk</I> = the number of chunks.  The limit is applied each time
+<I>Nchunk</I> is calculated, which also limits the chunk IDs assigned to
+any atom.  The <I>limit</I> keyword is used by all chunk styles except the
+<I>binning</I> styles, which ignore it.  This is because the number of bins
+can be tailored using the <I>bound</I> keyword (described below) which
+effectively limits the size of <I>Nchunk</I>.
+</P>
+<P>If <I>limit</I> is set to <I>Nc</I> = 0, then no limit is imposed on <I>Nchunk</I>,
+though the <I>compress</I> keyword can still be used to reduce <I>Nchunk</I>, as
+described below.
+</P>
+<P>If <I>Nc</I> > 0, then the effect of the <I>limit</I> keyword depends on whether
+the <I>compress</I> keyword is also used with a setting of <I>yes</I>, and
+whether the <I>compress</I> keyword is specified before the <I>limit</I> keyword
+or after.
+</P>
+<P>In all cases, <I>Nchunk</I> is first calculated in the usual way for each
+chunk style, as described above.
+</P>
+<P>First, here is what occurs if <I>compress yes</I> is not set.  If <I>limit</I>
+is set to <I>Nc max</I>, then <I>Nchunk</I> is reset to the smaller of <I>Nchunk</I>
+and <I>Nc</I>.  If <I>limit</I> is set to <I>Nc exact</I>, then <I>Nchunk</I> is reset to
+<I>Nc</I>, whether the original <I>Nchunk</I> was larger or smaller than <I>Nc</I>.
+If <I>Nchunk</I> shrank due to the <I>limit</I> setting, then atom chunk IDs >
+<I>Nchunk</I> will be reset to 0 or <I>Nchunk</I>, depending on the setting of
+the <I>discard</I> keyword.  If <I>Nchunk</I> grew, there will simply be some
+chunks with no atoms assigned to them.
+</P>
+<P>If <I>compress yes</I> is set, and the <I>compress</I> keyword comes before the
+<I>limit</I> keyword, the compression operation is performed first, as
+described below, which resets <I>Nchunk</I>.  The <I>limit</I> keyword is then
+applied to the new <I>Nchunk</I> value, exactly as described in the
 preceeding paragraph.  Note that in this case, all atoms will end up
-with chunk IDs &lt;= <em>Nc</em>, but their original values (e.g. molecule ID or
-compute/fix/variable value) may have been &gt; <em>Nc</em>, because of the
-compression operation.</p>
-<p>If <em>compress yes</em> is set, and the <em>compress</em> keyword comes after the
-<em>limit</em> keyword, then the <em>limit</em> value of <em>Nc</em> is applied first to
-the uncompressed value of <em>Nchunk</em>, but only if <em>Nc</em> &lt; <em>Nchunk</em>
-(whether <em>Nc max</em> or <em>Nc exact</em> is used).  This effectively means all
-atoms with chunk IDs &gt; <em>Nc</em> have their chunk IDs reset to 0 or <em>Nc</em>,
-depending on the setting of the <em>discard</em> keyword.  The compression
-operation is then performed, which may shrink <em>Nchunk</em> further.  If
-the new <em>Nchunk</em> &lt; <em>Nc</em> and <em>limit</em> = <em>Nc exact</em> is specified, then
-<em>Nchunk</em> is reset to <em>Nc</em>, which results in extra chunks with no atoms
+with chunk IDs <= <I>Nc</I>, but their original values (e.g. molecule ID or
+compute/fix/variable value) may have been > <I>Nc</I>, because of the
+compression operation.
+</P>
+<P>If <I>compress yes</I> is set, and the <I>compress</I> keyword comes after the
+<I>limit</I> keyword, then the <I>limit</I> value of <I>Nc</I> is applied first to
+the uncompressed value of <I>Nchunk</I>, but only if <I>Nc</I> < <I>Nchunk</I>
+(whether <I>Nc max</I> or <I>Nc exact</I> is used).  This effectively means all
+atoms with chunk IDs > <I>Nc</I> have their chunk IDs reset to 0 or <I>Nc</I>,
+depending on the setting of the <I>discard</I> keyword.  The compression
+operation is then performed, which may shrink <I>Nchunk</I> further.  If
+the new <I>Nchunk</I> < <I>Nc</I> and <I>limit</I> = <I>Nc exact</I> is specified, then
+<I>Nchunk</I> is reset to <I>Nc</I>, which results in extra chunks with no atoms
 assigned to them.  Note that in this case, all atoms will end up with
-chunk IDs &lt;= <em>Nc</em>, and their original values (e.g. molecule ID or
-compute/fix/variable value) will also have been &lt;= <em>Nc</em>.</p>
-<hr class="docutils" />
-<p>The <em>ids</em> keyword applies to all chunk styles.  If the setting is
-<em>once</em> then the chunk IDs assigned to atoms the first time this
-compute is invoked will be permanent, and never be re-computed.</p>
-<p>If the setting is <em>nfreq</em> and if a <a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a>
-command is using this compute, then in each of the <em>Nchunk</em> = constant
-time windows (discussed above), the chunk ID&#8217;s assigned to atoms on
+chunk IDs <= <I>Nc</I>, and their original values (e.g. molecule ID or
+compute/fix/variable value) will also have been <= <I>Nc</I>.
+</P>
+<HR>
+
+<P>The <I>ids</I> keyword applies to all chunk styles.  If the setting is
+<I>once</I> then the chunk IDs assigned to atoms the first time this
+compute is invoked will be permanent, and never be re-computed.
+</P>
+<P>If the setting is <I>nfreq</I> and if a <A HREF = "fix_ave_chunk.html">fix ave/chunk</A>
+command is using this compute, then in each of the <I>Nchunk</I> = constant
+time windows (discussed above), the chunk ID's assigned to atoms on
 the first step of the time window will persist until the end of the
-time window.</p>
-<p>If the setting is <em>every</em>, which is the default, then chunk IDs are
-re-calculated on any timestep this compute is invoked.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you want the persistent chunk-IDs calculated by
-this compute to be continuous when running from a <a class="reference internal" href="read_restart.html"><em>restart file</em></a>, then you should use the same ID for this
+time window.
+</P>
+<P>If the setting is <I>every</I>, which is the default, then chunk IDs are
+re-calculated on any timestep this compute is invoked.
+</P>
+<P>IMPORTANT NOTE: If you want the persistent chunk-IDs calculated by
+this compute to be continuous when running from a <A HREF = "read_restart.html">restart
+file</A>, then you should use the same ID for this
 compute, as in the original run.  This is so that the fix this compute
 creates to store per-atom quantities will also have the same ID, and
-thus be initialized correctly with chunk IDs from the restart file.</p>
-</div>
-<hr class="docutils" />
-<p>The <em>compress</em> keyword applies to all chunk styles and affects how
-<em>Nchunk</em> is calculated, which in turn affects the chunk IDs assigned
-to each atom.  It is useful for converting a &#8220;sparse&#8221; set of chunk IDs
-(with many IDs that have no atoms assigned to them), into a &#8220;dense&#8221;
-set of IDs, where every chunk has one or more atoms assigned to it.</p>
-<p>Two possible use cases are as follows.  If a large simulation box is
-mostly empty space, then the <em>binning</em> style may produce many bins
-with no atoms.  If <em>compress</em> is set to <em>yes</em>, only bins with atoms
-will be contribute to <em>Nchunk</em>.  Likewise, the <em>molecule</em> or
-<em>compute/fix/variable</em> styles may produce large <em>Nchunk</em> values.  For
-example, the <a class="reference internal" href="compute_cluster_atom.html"><em>compute cluster/atom</em></a> command
+thus be initialized correctly with chunk IDs from the restart file.
+</P>
+<HR>
+
+<P>The <I>compress</I> keyword applies to all chunk styles and affects how
+<I>Nchunk</I> is calculated, which in turn affects the chunk IDs assigned
+to each atom.  It is useful for converting a "sparse" set of chunk IDs
+(with many IDs that have no atoms assigned to them), into a "dense"
+set of IDs, where every chunk has one or more atoms assigned to it.
+</P>
+<P>Two possible use cases are as follows.  If a large simulation box is
+mostly empty space, then the <I>binning</I> style may produce many bins
+with no atoms.  If <I>compress</I> is set to <I>yes</I>, only bins with atoms
+will be contribute to <I>Nchunk</I>.  Likewise, the <I>molecule</I> or
+<I>compute/fix/variable</I> styles may produce large <I>Nchunk</I> values.  For
+example, the <A HREF = "compute_cluster_atom.html">compute cluster/atom</A> command
 assigns every atom an atom ID for one of the atoms it is clustered
 with.  For a million-atom system with 5 clusters, there would only be
 5 unique chunk IDs, but the largest chunk ID might be 1 million,
-resulting in <em>Nchunk</em> = 1 million.  If <em>compress</em> is set to <em>yes</em>,
-<em>Nchunk</em> will be reset to 5.</p>
-<p>If <em>compress</em> is set to <em>no</em>, which is the default, no compression is
-done.  If it is set to <em>yes</em>, all chunk IDs with no atoms are removed
+resulting in <I>Nchunk</I> = 1 million.  If <I>compress</I> is set to <I>yes</I>,
+<I>Nchunk</I> will be reset to 5.
+</P>
+<P>If <I>compress</I> is set to <I>no</I>, which is the default, no compression is
+done.  If it is set to <I>yes</I>, all chunk IDs with no atoms are removed
 from the list of chunk IDs, and the list is sorted.  The remaining
-chunk IDs are renumbered from 1 to <em>Nchunk</em> where <em>Nchunk</em> is the new
+chunk IDs are renumbered from 1 to <I>Nchunk</I> where <I>Nchunk</I> is the new
 length of the list.  The chunk IDs assigned to each atom reflect
-the new renumbering from 1 to <em>Nchunk</em>.</p>
-<p>The original chunk IDs (before renumbering) can be accessed by the
-<a class="reference internal" href="compute_property_chunk.html"><em>compute property/chunk</em></a> command and its
-<em>id</em> keyword, or by the <a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a> command
+the new renumbering from 1 to <I>Nchunk</I>.
+</P>
+<P>The original chunk IDs (before renumbering) can be accessed by the
+<A HREF = "compute_property_chunk.html">compute property/chunk</A> command and its
+<I>id</I> keyword, or by the <A HREF = "fix_ave_chunk.html">fix ave/chunk</A> command
 which outputs the original IDs as one of the columns in its global
-output array.  For example, using the &#8220;compute cluster/atom&#8221; command
+output array.  For example, using the "compute cluster/atom" command
 discussed above, the original 5 unique chunk IDs might be atom IDs
 (27,4982,58374,857838,1000000).  After compresion, these will be
 renumbered to (1,2,3,4,5).  The original values (27,...,1000000) can
-be output to a file by the <a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a> command,
-or by using the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command in
-conjunction with the <a class="reference internal" href="compute_property_chunk.html"><em>compute property/chunk</em></a> command.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The compression operation requires global
+be output to a file by the <A HREF = "fix_ave_chunk.html">fix ave/chunk</A> command,
+or by using the <A HREF = "fix_ave_time.html">fix ave/time</A> command in
+conjunction with the <A HREF = "compute_property_chunk.html">compute
+property/chunk</A> command.
+</P>
+<P>IMPORTANT NOTE: The compression operation requires global
 communication across all processors to share their chunk ID values.
 It can require large memory on every processor to store them, even
 after they are compressed, if there are are a large number of unique
@@ -486,179 +439,130 @@ chunk IDs with atoms assigned to them.  It uses a STL map to find
 unique chunk IDs and store them in sorted order.  Each time an atom is
 assigned a compressed chunk ID, it must access the STL map.  All of
 this means that compression can be expensive, both in memory and CPU
-time.  The use of the <em>limit</em> keyword in conjunction with the
-<em>compress</em> keyword can affect these costs, depending on which keyword
-is used first.  So use this option with care.</p>
-</div>
-<hr class="docutils" />
-<p>The <em>discard</em> keyword applies to all chunk styles.  It affects what
+time.  The use of the <I>limit</I> keyword in conjunction with the
+<I>compress</I> keyword can affect these costs, depending on which keyword
+is used first.  So use this option with care.
+</P>
+<HR>
+
+<P>The <I>discard</I> keyword applies to all chunk styles.  It affects what
 chunk IDs are assigned to atoms that do not match one of the valid
-chunk IDs from 1 to <em>Nchunk</em>.  Note that it does not apply to atoms
+chunk IDs from 1 to <I>Nchunk</I>.  Note that it does not apply to atoms
 that are not in the specified group or optionally specified region.
-Those atoms are always assigned a chunk ID = 0.</p>
-<p>If the calculated chunk ID for an atom is not within the range 1 to
-<em>Nchunk</em> then it is a &#8220;discard&#8221; atom.  Note that <em>Nchunk</em> may have
-been shrunk by the <em>limit</em> keyword.  Or the <em>compress</em> keyword may
+Those atoms are always assigned a chunk ID = 0.
+</P>
+<P>If the calculated chunk ID for an atom is not within the range 1 to
+<I>Nchunk</I> then it is a "discard" atom.  Note that <I>Nchunk</I> may have
+been shrunk by the <I>limit</I> keyword.  Or the <I>compress</I> keyword may
 have eliminated chunk IDs that were valid before the compression took
 place, and are now not in the compressed list.  Also note that for the
-<em>molecule</em> chunk style, if new molecules are added to the system,
-their chunk IDs may exceed a previously calculated <em>Nchunk</em>.
+<I>molecule</I> chunk style, if new molecules are added to the system,
+their chunk IDs may exceed a previously calculated <I>Nchunk</I>.
 Likewise, evaluation of a compute/fix/variable on a later timestep may
 return chunk IDs that are invalid for the previously calculated
-<em>Nchunk</em>.</p>
-<p>All the chunk styles except the <em>binning</em> styles, must use <em>discard</em>
-set to either <em>yes</em> or <em>no</em>.  If <em>discard</em> is set to <em>yes</em>, which is
-the default, then every &#8220;discard&#8221; atom has its chunk ID set to 0.  If
-<em>discard</em> is set to <em>no</em>, every &#8220;discard&#8221; atom has its chunk ID set to
-<em>Nchunk</em>.  I.e. it becomes part of the last chunk.</p>
-<p>The <em>binning</em> styles use the <em>discard</em> keyword to decide whether to
+<I>Nchunk</I>.
+</P>
+<P>All the chunk styles except the <I>binning</I> styles, must use <I>discard</I>
+set to either <I>yes</I> or <I>no</I>.  If <I>discard</I> is set to <I>yes</I>, which is
+the default, then every "discard" atom has its chunk ID set to 0.  If
+<I>discard</I> is set to <I>no</I>, every "discard" atom has its chunk ID set to
+<I>Nchunk</I>.  I.e. it becomes part of the last chunk.
+</P>
+<P>The <I>binning</I> styles use the <I>discard</I> keyword to decide whether to
 discard atoms outside the spatial domain covered by bins, or to assign
-them to the bin they are nearest to.  Details are as follows.</p>
-<p>If <em>discard</em> is set to <em>yes</em>, an out-of-domain atom will have its
-chunk ID set to 0.  If <em>discard</em> is set to <em>no</em>, the atom will have
+them to the bin they are nearest to.  Details are as follows.
+</P>
+<P>If <I>discard</I> is set to <I>yes</I>, an out-of-domain atom will have its
+chunk ID set to 0.  If <I>discard</I> is set to <I>no</I>, the atom will have
 its chunk ID set to the first or last bin in that dimension.  If
-(discard* is set to <em>mixed</em>, which is the default, it will only have
+(discard</I> is set to <I>mixed</I>, which is the default, it will only have
 its chunk ID set to the first or last bin if bins extend to the
 simulation box boundary in that dimension.  This is the case if the
-<em>bound</em> keyword settings are <em>lower</em> and <em>upper</em>, which is the
-default.  If the <em>bound</em> keyword settings are numeric values, then the
+<I>bound</I> keyword settings are <I>lower</I> and <I>upper</I>, which is the
+default.  If the <I>bound</I> keyword settings are numeric values, then the
 atom will have its chunk ID set to 0 if it is outside the bounds of
 any bin.  Note that in this case, it is possible that the first or
-last bin extends beyond the numeric <em>bounds</em> settings, depending on
-the specified <em>origin</em>.  If this is the case, the chunk ID of the atom
+last bin extends beyond the numeric <I>bounds</I> settings, depending on
+the specified <I>origin</I>.  If this is the case, the chunk ID of the atom
 is only set to 0 if it is outside the first or last bin, not if it is
-simply outside the numeric <em>bounds</em> setting.</p>
-<hr class="docutils" />
-<p>The <em>bound</em> keyword only applies to the <em>binning</em> styles; otherwise it
+simply outside the numeric <I>bounds</I> setting.
+</P>
+<HR>
+
+<P>The <I>bound</I> keyword only applies to the <I>binning</I> styles; otherwise it
 is ignored.  It can be used one or more times to limit the extent of
 bin coverage in a specified dimension, i.e. to only bin a portion of
-the box.  If the <em>lo</em> setting is <em>lower</em> or the <em>hi</em> setting is
-<em>upper</em>, the bin extent in that direction extends to the box boundary.
-If a numeric value is used for <em>lo</em> and/or <em>hi</em>, then the bin extent
-in the <em>lo</em> or <em>hi</em> direction extends only to that value, which is
+the box.  If the <I>lo</I> setting is <I>lower</I> or the <I>hi</I> setting is
+<I>upper</I>, the bin extent in that direction extends to the box boundary.
+If a numeric value is used for <I>lo</I> and/or <I>hi</I>, then the bin extent
+in the <I>lo</I> or <I>hi</I> direction extends only to that value, which is
 assumed to be inside (or at least near) the simulation box boundaries,
-though LAMMPS does not check for this.  Note that using the <em>bound</em>
+though LAMMPS does not check for this.  Note that using the <I>bound</I>
 keyword typically reduces the total number of bins and thus the number
-of chunks <em>Nchunk</em>.</p>
-<p>The <em>units</em> keyword only applies to the <em>binning</em> styles; otherwise it
+of chunks <I>Nchunk</I>.
+</P>
+<P>The <I>units</I> keyword only applies to the <I>binning</I> styles; otherwise it
 is ignored.  It determines the meaning of the distance units used for
-the bin sizes <em>delta</em> and for <em>origin</em> and <em>bounds</em> values if they are
+the bin sizes <I>delta</I> and for <I>origin</I> and <I>bounds</I> values if they are
 coordinate values.  For orthogonal simulation boxes, any of the 3
 options may be used.  For non-orthogonal (triclinic) simulation boxes,
-only the <em>reduced</em> option may be used.</p>
-<p>A <em>box</em> value selects standard distance units as defined by the
-<a class="reference internal" href="units.html"><em>units</em></a> command, e.g. Angstroms for units = real or metal.
-A <em>lattice</em> value means the distance units are in lattice spacings.
-The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have been previously used to
-define the lattice spacing.  A <em>reduced</em> value means normalized
+only the <I>reduced</I> option may be used.
+</P>
+<P>A <I>box</I> value selects standard distance units as defined by the
+<A HREF = "units.html">units</A> command, e.g. Angstroms for units = real or metal.
+A <I>lattice</I> value means the distance units are in lattice spacings.
+The <A HREF = "lattice.html">lattice</A> command must have been previously used to
+define the lattice spacing.  A <I>reduced</I> value means normalized
 unitless values between 0 and 1, which represent the lower and upper
-faces of the simulation box respectively.  Thus an <em>origin</em> value of
-0.5 means the center of the box in any dimension.  A <em>delta</em> value of
-0.1 means 10 bins span the box in that dimension.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a per-atom vector, which can be accessed by
+faces of the simulation box respectively.  Thus an <I>origin</I> value of
+0.5 means the center of the box in any dimension.  A <I>delta</I> value of
+0.1 means 10 bins span the box in that dimension.
+</P>
+<HR>
+
+<HR>
+
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a per-atom vector, which can be accessed by
 any command that uses per-atom values from a compute as input.  See
-<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
-LAMMPS output options.</p>
-<p>The per-atom vector values are unitless chunk IDs, ranging from 1 to
-<em>Nchunk</em> (inclusive) for atoms assigned to chunks, and 0 for atoms not
-belonging to a chunk.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>Even if the <em>nchunk</em> keyword is set to <em>once</em>, the chunk IDs assigned
+<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
+LAMMPS output options.
+</P>
+<P>The per-atom vector values are unitless chunk IDs, ranging from 1 to
+<I>Nchunk</I> (inclusive) for atoms assigned to chunks, and 0 for atoms not
+belonging to a chunk.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>Even if the <I>nchunk</I> keyword is set to <I>once</I>, the chunk IDs assigned
 to each atom are not stored in a restart files.  This means you cannot
 expect those assignments to persist in a restarted simulation.
 Instead you must re-specify this command and assign atoms to chunks when
-the restarted simulation begins.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are as follows:</p>
-<ul class="simple">
-<li>region = none</li>
-<li>nchunk = every if compress is yes, overriding other defaults listed here</li>
-<li>nchunk = once for type style</li>
-<li>nchunk = once for mol style if region is none</li>
-<li>nchunk = every for mol style if region is set</li>
-<li>nchunk = once for binning style if the simulation box size is static or units = reduced</li>
-<li>nchunk = every for binning style if the simulation box size is dynamic and units is lattice or box</li>
-<li>nchunk = every for compute/fix/variable style</li>
-<li>limit = 0</li>
-<li>ids = every</li>
-<li>compress = no</li>
-<li>discard = yes for all styles except binning</li>
-<li>discard = mixed for binning styles</li>
-<li>bound = lower and upper in all dimensions</li>
-<li>units = lattice</li>
-</ul>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
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-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
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\ No newline at end of file
+the restarted simulation begins.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_ave_chunk.html">fix ave/chunk</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are as follows:
+</P>
+<UL><LI>region = none
+<LI>nchunk = every if compress is yes, overriding other defaults listed here
+<LI>nchunk = once for type style
+<LI>nchunk = once for mol style if region is none
+<LI>nchunk = every for mol style if region is set
+<LI>nchunk = once for binning style if the simulation box size is static or units = reduced
+<LI>nchunk = every for binning style if the simulation box size is dynamic and units is lattice or box
+<LI>nchunk = every for compute/fix/variable style
+<LI>limit = 0
+<LI>ids = every
+<LI>compress = no
+<LI>discard = yes for all styles except binning
+<LI>discard = mixed for binning styles
+<LI>bound = lower and upper in all dimensions
+<LI>units = lattice 
+</UL>
+</HTML>
diff --git a/doc/compute_cluster_atom.html b/doc/compute_cluster_atom.html
index 7293746023..f972d2fae0 100644
--- a/doc/compute_cluster_atom.html
+++ b/doc/compute_cluster_atom.html
@@ -1,242 +1,62 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="compute-cluster-atom-command">
-<span id="index-0"></span><h1>compute cluster/atom command<a class="headerlink" href="#compute-cluster-atom-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID cluster/atom cutoff
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>cluster/atom = style name of this compute command</li>
-<li>cutoff = distance within which to label atoms as part of same cluster (distance units)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all cluster/atom 1.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that assigns each atom a cluster ID.</p>
-<p>A cluster is defined as a set of atoms, each of which is within the
+
+
+<HR>
+
+<H3>compute cluster/atom command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID cluster/atom cutoff 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>cluster/atom = style name of this compute command
+<LI>cutoff = distance within which to label atoms as part of same cluster (distance units) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all cluster/atom 1.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that assigns each atom a cluster ID.
+</P>
+<P>A cluster is defined as a set of atoms, each of which is within the
 cutoff distance from one or more other atoms in the cluster.  If an
 atom has no neighbors within the cutoff distance, then it is a 1-atom
 cluster.  The ID of every atom in the cluster will be the smallest
-atom ID of any atom in the cluster.</p>
-<p>Only atoms in the compute group are clustered and assigned cluster
-IDs.  Atoms not in the compute group are assigned a cluster ID = 0.</p>
-<p>The neighbor list needed to compute this quantity is constructed each
+atom ID of any atom in the cluster.
+</P>
+<P>Only atoms in the compute group are clustered and assigned cluster
+IDs.  Atoms not in the compute group are assigned a cluster ID = 0.
+</P>
+<P>The neighbor list needed to compute this quantity is constructed each
 time the calculation is performed (i.e. each time a snapshot of atoms
 is dumped).  Thus it can be inefficient to compute/dump this quantity
 too frequently or to have multiple compute/dump commands, each of a
-<em>clsuter/atom</em> style.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a per-atom vector, which can be accessed by
+<I>clsuter/atom</I> style.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a per-atom vector, which can be accessed by
 any command that uses per-atom values from a compute as input.  See
-<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
-LAMMPS output options.</p>
-<p>The per-atom vector values will be an ID &gt; 0, as explained above.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_coord_atom.html"><em>compute coord/atom</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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-    <p>
-        &copy; Copyright .
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+<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
+LAMMPS output options.
+</P>
+<P>The per-atom vector values will be an ID > 0, as explained above.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_coord_atom.html">compute coord/atom</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_cna_atom.html b/doc/compute_cna_atom.html
index 08ffbd1a71..191b8911c8 100644
--- a/doc/compute_cna_atom.html
+++ b/doc/compute_cna_atom.html
@@ -1,272 +1,104 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="compute-cna-atom-command">
-<span id="index-0"></span><h1>compute cna/atom command<a class="headerlink" href="#compute-cna-atom-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID cna/atom cutoff
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>cna/atom = style name of this compute command</li>
-<li>cutoff = cutoff distance for nearest neighbors (distance units)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all cna/atom 3.08
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the CNA (Common Neighbor
+
+
+<HR>
+
+<H3>compute cna/atom command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID cna/atom cutoff 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>cna/atom = style name of this compute command 
+<LI>cutoff = cutoff distance for nearest neighbors (distance units) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all cna/atom 3.08 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the CNA (Common Neighbor
 Analysis) pattern for each atom in the group.  In solid-state systems
 the CNA pattern is a useful measure of the local crystal structure
-around an atom.  The CNA methodology is described in <a class="reference internal" href="#faken"><span>(Faken)</span></a>
-and <a class="reference internal" href="#tsuzuki"><span>(Tsuzuki)</span></a>.</p>
-<p>Currently, there are five kinds of CNA patterns LAMMPS recognizes:</p>
-<ul class="simple">
-<li>fcc = 1</li>
-<li>hcp = 2</li>
-<li>bcc = 3</li>
-<li>icosohedral = 4</li>
-<li>unknown = 5</li>
-</ul>
-<p>The value of the CNA pattern will be 0 for atoms not in the specified
+around an atom.  The CNA methodology is described in <A HREF = "#Faken">(Faken)</A>
+and <A HREF = "#Tsuzuki">(Tsuzuki)</A>.
+</P>
+<P>Currently, there are five kinds of CNA patterns LAMMPS recognizes:
+</P>
+<UL><LI>fcc = 1
+<LI>hcp = 2
+<LI>bcc = 3
+<LI>icosohedral = 4
+<LI>unknown = 5 
+</UL>
+<P>The value of the CNA pattern will be 0 for atoms not in the specified
 compute group.  Note that normally a CNA calculation should only be
-performed on mono-component systems.</p>
-<p>The CNA calculation can be sensitive to the specified cutoff value.
+performed on mono-component systems.
+</P>
+<P>The CNA calculation can be sensitive to the specified cutoff value.
 You should insure the appropriate nearest neighbors of an atom are
 found within the cutoff distance for the presumed crystal strucure.
 E.g. 12 nearest neighbor for perfect FCC and HCP crystals, 14 nearest
 neighbors for perfect BCC crystals.  These formulas can be used to
-obtain a good cutoff distance:</p>
-<img alt="_images/cna_cutoff1.jpg" class="align-center" src="_images/cna_cutoff1.jpg" />
-<p>where a is the lattice constant for the crystal structure concerned
+obtain a good cutoff distance:
+</P>
+<CENTER><IMG SRC = "Eqs/cna_cutoff1.jpg">
+</CENTER>
+<P>where a is the lattice constant for the crystal structure concerned
 and in the HCP case, x = (c/a) / 1.633, where 1.633 is the ideal c/a
-for HCP crystals.</p>
-<p>Also note that since the CNA calculation in LAMMPS uses the neighbors
+for HCP crystals.
+</P>
+<P>Also note that since the CNA calculation in LAMMPS uses the neighbors
 of an owned atom to find the nearest neighbors of a ghost atom, the
-following relation should also be satisfied:</p>
-<img alt="_images/cna_cutoff2.jpg" class="align-center" src="_images/cna_cutoff2.jpg" />
-<p>where Rc is the cutoff distance of the potential, Rs is the skin
-distance as specified by the <a class="reference internal" href="neighbor.html"><em>neighbor</em></a> command, and
+following relation should also be satisfied:
+</P>
+<CENTER><IMG SRC = "Eqs/cna_cutoff2.jpg">
+</CENTER>
+<P>where Rc is the cutoff distance of the potential, Rs is the skin
+distance as specified by the <A HREF = "neighbor.html">neighbor</A> command, and
 cutoff is the argument used with the compute cna/atom command.  LAMMPS
-will issue a warning if this is not the case.</p>
-<p>The neighbor list needed to compute this quantity is constructed each
+will issue a warning if this is not the case.
+</P>
+<P>The neighbor list needed to compute this quantity is constructed each
 time the calculation is performed (e.g. each time a snapshot of atoms
 is dumped).  Thus it can be inefficient to compute/dump this quantity
 too frequently or to have multiple compute/dump commands, each with a
-<em>cna/atom</em> style.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a per-atom vector, which can be accessed by
+<I>cna/atom</I> style.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a per-atom vector, which can be accessed by
 any command that uses per-atom values from a compute as input.  See
-<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
-LAMMPS output options.</p>
-<p>The per-atom vector values will be a number from 0 to 5, as explained
-above.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_centro_atom.html"><em>compute centro/atom</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="faken"><strong>(Faken)</strong> Faken, Jonsson, Comput Mater Sci, 2, 279 (1994).</p>
-<p id="tsuzuki"><strong>(Tsuzuki)</strong> Tsuzuki, Branicio, Rino, Comput Phys Comm, 177, 518 (2007).</p>
-</div>
-</div>
+<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
+LAMMPS output options.
+</P>
+<P>The per-atom vector values will be a number from 0 to 5, as explained
+above.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_centro_atom.html">compute centro/atom</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Faken"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Faken)</B> Faken, Jonsson, Comput Mater Sci, 2, 279 (1994).
+</P>
+<A NAME = "Tsuzuki"></A>
 
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+<P><B>(Tsuzuki)</B> Tsuzuki, Branicio, Rino, Comput Phys Comm, 177, 518 (2007).
+</P>
+</HTML>
diff --git a/doc/compute_com.html b/doc/compute_com.html
index 73f287f1be..64735c5cf5 100644
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+++ b/doc/compute_com.html
@@ -1,244 +1,62 @@
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-            
-  <div class="section" id="compute-com-command">
-<span id="index-0"></span><h1>compute com command<a class="headerlink" href="#compute-com-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID com
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>com = style name of this compute command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all com
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the center-of-mass of the group
+
+
+<HR>
+
+<H3>compute com command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID com 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>com = style name of this compute command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all com 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the center-of-mass of the group
 of atoms, including all effects due to atoms passing thru periodic
-boundaries.</p>
-<p>A vector of three quantites is calculated by this compute, which
-are the x,y,z coordinates of the center of mass.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The coordinates of an atom contribute to the
-center-of-mass in &#8220;unwrapped&#8221; form, by using the image flags
-associated with each atom.  See the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command
-for a discussion of &#8220;unwrapped&#8221; coordinates.  See the Atoms section of
-the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command for a discussion of image flags
+boundaries.
+</P>
+<P>A vector of three quantites is calculated by this compute, which
+are the x,y,z coordinates of the center of mass.
+</P>
+<P>IMPORTANT NOTE: The coordinates of an atom contribute to the
+center-of-mass in "unwrapped" form, by using the image flags
+associated with each atom.  See the <A HREF = "dump.html">dump custom</A> command
+for a discussion of "unwrapped" coordinates.  See the Atoms section of
+the <A HREF = "read_data.html">read_data</A> command for a discussion of image flags
 and how they are set for each atom.  You can reset the image flags
-(e.g. to 0) before invoking this compute by using the <a class="reference internal" href="set.html"><em>set image</em></a> command.</p>
-</div>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global vector of length 3, which can be
+(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
+image</A> command.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global vector of length 3, which can be
 accessed by indices 1-3 by any command that uses global vector values
-from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The vector values are &#8220;intensive&#8221;.  The vector values will be in
-distance <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_com_chunk.html"><em>compute com/chunk</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
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-          </div>
-          <footer>
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+from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The vector values are "intensive".  The vector values will be in
+distance <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_com_chunk.html">compute com/chunk</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_com_chunk.html b/doc/compute_com_chunk.html
index 31ad55ecc7..a2ad970b71 100644
--- a/doc/compute_com_chunk.html
+++ b/doc/compute_com_chunk.html
@@ -1,268 +1,92 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="compute-com-chunk-command">
-<span id="index-0"></span><h1>compute com/chunk command<a class="headerlink" href="#compute-com-chunk-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID com/chunk chunkID
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>com/chunk = style name of this compute command</li>
-<li>chunkID = ID of <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 fluid com/chunk molchunk
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the center-of-mass for multiple
-chunks of atoms.</p>
-<p>In LAMMPS, chunks are collections of atoms defined by a <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command, which assigns each atom
+
+
+<HR>
+
+<H3>compute com/chunk command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID com/chunk chunkID 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>com/chunk = style name of this compute command
+<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 fluid com/chunk molchunk 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the center-of-mass for multiple
+chunks of atoms.
+</P>
+<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
 as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> doc page and &#8220;<a class="reference internal" href="Section_howto.html#howto-23"><span>Section_howto 23</span></a> for details of how chunks can be
+molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
+23</A> for details of how chunks can be
 defined and examples of how they can be used to measure properties of
-a system.</p>
-<p>This compute calculates the x,y,z coordinates of the center-of-mass
+a system.
+</P>
+<P>This compute calculates the x,y,z coordinates of the center-of-mass
 for each chunk, which includes all effects due to atoms passing thru
-periodic boundaries.</p>
-<p>Note that only atoms in the specified group contribute to the
-calculation.  The <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command
+periodic boundaries.
+</P>
+<P>Note that only atoms in the specified group contribute to the
+calculation.  The <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command
 defines its own group; atoms will have a chunk ID = 0 if they are not
 in that group, signifying they are not assigned to a chunk, and will
 thus also not contribute to this calculation.  You can specify the
-&#8220;all&#8221; group for this command if you simply want to include atoms with
-non-zero chunk IDs.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The coordinates of an atom contribute to the chunk&#8217;s
-center-of-mass in &#8220;unwrapped&#8221; form, by using the image flags
-associated with each atom.  See the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command
-for a discussion of &#8220;unwrapped&#8221; coordinates.  See the Atoms section of
-the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command for a discussion of image flags
+"all" group for this command if you simply want to include atoms with
+non-zero chunk IDs.
+</P>
+<P>IMPORTANT NOTE: The coordinates of an atom contribute to the chunk's
+center-of-mass in "unwrapped" form, by using the image flags
+associated with each atom.  See the <A HREF = "dump.html">dump custom</A> command
+for a discussion of "unwrapped" coordinates.  See the Atoms section of
+the <A HREF = "read_data.html">read_data</A> command for a discussion of image flags
 and how they are set for each atom.  You can reset the image flags
-(e.g. to 0) before invoking this compute by using the <a class="reference internal" href="set.html"><em>set image</em></a> command.</p>
-</div>
-<p>The simplest way to output the results of the compute com/chunk
-calculation to a file is to use the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>
-command, for example:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute cc1 all chunk/atom molecule
+(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
+image</A> command.
+</P>
+<P>The simplest way to output the results of the compute com/chunk
+calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
+command, for example:
+</P>
+<PRE>compute cc1 all chunk/atom molecule
 compute myChunk all com/chunk cc1
-fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector
-</pre></div>
-</div>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global array where the number of rows = the
-number of chunks <em>Nchunk</em> as calculated by the specified <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.  The number of columns =
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
+</PRE>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global array where the number of rows = the
+number of chunks <I>Nchunk</I> as calculated by the specified <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command.  The number of columns =
 3 for the x,y,z center-of-mass coordinates of each chunk.  These
 values can be accessed by any command that uses global array values
-from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The array values are &#8220;intensive&#8221;.  The array values will be in
-distance <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_com.html"><em>compute com</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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\ No newline at end of file
+from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
+15</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The array values are "intensive".  The array values will be in
+distance <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_com.html">compute com</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_contact_atom.html b/doc/compute_contact_atom.html
index e31ad688d8..6c35adf5b0 100644
--- a/doc/compute_contact_atom.html
+++ b/doc/compute_contact_atom.html
@@ -1,237 +1,59 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="compute-contact-atom-command">
-<span id="index-0"></span><h1>compute contact/atom command<a class="headerlink" href="#compute-contact-atom-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID contact/atom
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>contact/atom = style name of this compute command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all contact/atom
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the number of contacts
-for each atom in a group.</p>
-<p>The contact number is defined for finite-size spherical particles as
+
+
+<HR>
+
+<H3>compute contact/atom command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID contact/atom 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>contact/atom = style name of this compute command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all contact/atom 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the number of contacts
+for each atom in a group.
+</P>
+<P>The contact number is defined for finite-size spherical particles as
 the number of neighbor atoms which overlap the central particle,
 meaning that their distance of separation is less than or equal to the
-sum of the radii of the two particles.</p>
-<p>The value of the contact number will be 0.0 for atoms not in the
-specified compute group.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a per-atom vector, whose values can be
+sum of the radii of the two particles.
+</P>
+<P>The value of the contact number will be 0.0 for atoms not in the
+specified compute group.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a per-atom vector, whose values can be
 accessed by any command that uses per-atom values from a compute as
-input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an
-overview of LAMMPS output options.</p>
-<p>The per-atom vector values will be a number &gt;= 0.0, as explained
-above.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This compute requires that atoms store a radius as defined by the
-<a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a> command.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_coord_atom.html"><em>compute coord/atom</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
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+input.  See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an
+overview of LAMMPS output options.
+</P>
+<P>The per-atom vector values will be a number >= 0.0, as explained
+above.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This compute requires that atoms store a radius as defined by the
+<A HREF = "atom_style.html">atom_style sphere</A> command.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_coord_atom.html">compute coord/atom</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_coord_atom.html b/doc/compute_coord_atom.html
index ebca8848d7..98dbe794f9 100644
--- a/doc/compute_coord_atom.html
+++ b/doc/compute_coord_atom.html
@@ -1,276 +1,97 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="compute-coord-atom-command">
-<span id="index-0"></span><h1>compute coord/atom command<a class="headerlink" href="#compute-coord-atom-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID coord/atom cutoff type1 type2 ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>coord/atom = style name of this compute command</li>
-<li>cutoff = distance within which to count coordination neighbors (distance units)</li>
-<li>typeN = atom type for Nth coordination count (see asterisk form below)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all coord/atom 2.0
+
+
+<HR>
+
+<H3>compute coord/atom command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID coord/atom cutoff type1 type2 ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>coord/atom = style name of this compute command
+<LI>cutoff = distance within which to count coordination neighbors (distance units)
+<LI>typeN = atom type for Nth coordination count (see asterisk form below) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all coord/atom 2.0
 compute 1 all coord/atom 6.0 1 2
-compute 1 all coord/atom 6.0 2*4 5*8 *
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates one or more coordination numbers
-for each atom in a group.</p>
-<p>A coordination number is defined as the number of neighbor atoms with
+compute 1 all coord/atom 6.0 2*4 5*8 * 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates one or more coordination numbers
+for each atom in a group.
+</P>
+<P>A coordination number is defined as the number of neighbor atoms with
 specified atom type(s) that are within the specified cutoff distance
 from the central atom.  Atoms not in the group are included in a
-coordination number of atoms in the group.</p>
-<p>The <em>typeN</em> keywords allow you to specify which atom types contribute
+coordination number of atoms in the group.
+</P>
+<P>The <I>typeN</I> keywords allow you to specify which atom types contribute
 to each coordination number.  One coordination number is computed for
-each of the <em>typeN</em> keywords listed.  If no <em>typeN</em> keywords are
+each of the <I>typeN</I> keywords listed.  If no <I>typeN</I> keywords are
 listed, a single coordination number is calculated, which includes
-atoms of all types (same as the &#8220;*&#8221; format, see below).</p>
-<p>The <em>typeN</em> keywords can be specified in one of two ways.  An explicit
+atoms of all types (same as the "*" format, see below).
+</P>
+<P>The <I>typeN</I> keywords can be specified in one of two ways.  An explicit
 numeric value can be used, as in the 2nd example above.  Or a
 wild-card asterisk can be used to specify a range of atom types.  This
-takes the form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N = the number of
+takes the form "*" or "*n" or "n*" or "m*n".  If N = the number of
 atom types, then an asterisk with no numeric values means all types
 from 1 to N.  A leading asterisk means all types from 1 to n
 (inclusive).  A trailing asterisk means all types from n to N
 (inclusive).  A middle asterisk means all types from m to n
-(inclusive).</p>
-<p>The value of all coordination numbers will be 0.0 for atoms not in the
-specified compute group.</p>
-<p>The neighbor list needed to compute this quantity is constructed each
+(inclusive).
+</P>
+<P>The value of all coordination numbers will be 0.0 for atoms not in the
+specified compute group.
+</P>
+<P>The neighbor list needed to compute this quantity is constructed each
 time the calculation is performed (i.e. each time a snapshot of atoms
 is dumped).  Thus it can be inefficient to compute/dump this quantity
-too frequently.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you have a bonded system, then the settings of
-<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command can remove pairwise
+too frequently.
+</P>
+<P>IMPORTANT NOTE: If you have a bonded system, then the settings of
+<A HREF = "special_bonds.html">special_bonds</A> command can remove pairwise
 interactions between atoms in the same bond, angle, or dihedral.  This
-is the default setting for the <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a>
+is the default setting for the <A HREF = "special_bonds.html">special_bonds</A>
 command, and means those pairwise interactions do not appear in the
 neighbor list.  Because this fix uses the neighbor list, it also means
 those pairs will not be included in the coordination count.  One way
 to get around this, is to write a dump file, and use the
-<a class="reference internal" href="rerun.html"><em>rerun</em></a> command to compute the coordination for snapshots
+<A HREF = "rerun.html">rerun</A> command to compute the coordination for snapshots
 in the dump file.  The rerun script can use a
-<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command that includes all pairs in
-the neighbor list.</p>
-</div>
-<p><strong>Output info:</strong></p>
-<p>If single <em>type1</em> keyword is specified (or if none are specified),
-this compute calculates a per-atom vector.  If multiple <em>typeN</em>
+<A HREF = "special_bonds.html">special_bonds</A> command that includes all pairs in
+the neighbor list.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>If single <I>type1</I> keyword is specified (or if none are specified),
+this compute calculates a per-atom vector.  If multiple <I>typeN</I>
 keywords are specified, this compute calculates a per-atom array, with
 N columns.  These values can be accessed by any command that uses
-per-atom values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The per-atom vector or array values will be a number &gt;= 0.0, as
-explained above.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_cluster_atom.html"><em>compute cluster/atom</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
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-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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-</html>
\ No newline at end of file
+per-atom values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
+15</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The per-atom vector or array values will be a number >= 0.0, as
+explained above.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_cluster_atom.html">compute cluster/atom</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_damage_atom.html b/doc/compute_damage_atom.html
index 9bdf883aa4..d475631308 100644
--- a/doc/compute_damage_atom.html
+++ b/doc/compute_damage_atom.html
@@ -1,240 +1,68 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-            
-  <div class="section" id="compute-damage-atom-command">
-<span id="index-0"></span><h1>compute damage/atom command<a class="headerlink" href="#compute-damage-atom-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID damage/atom
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>damage/atom = style name of this compute command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all damage/atom
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the per-atom damage for each atom
-in a group.  This is a quantity relevant for <a class="reference internal" href="pair_peri.html"><em>Peridynamics models</em></a>.  See <a class="reference external" href="PDF/PDLammps_overview.pdf">this document</a>
-for an overview of LAMMPS commands for Peridynamics modeling.</p>
-<p>The &#8220;damage&#8221; of a Peridymaics particles is based on the bond breakage
+
+
+<HR>
+
+<H3>compute damage/atom command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID damage/atom 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>damage/atom = style name of this compute command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all damage/atom 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the per-atom damage for each atom
+in a group.  This is a quantity relevant for <A HREF = "pair_peri.html">Peridynamics
+models</A>.  See <A HREF = "PDF/PDLammps_overview.pdf">this document</A>
+for an overview of LAMMPS commands for Peridynamics modeling.
+</P>
+<P>The "damage" of a Peridymaics particles is based on the bond breakage
 between the particle and its neighbors.  If all the bonds are broken
-the particle is considered to be fully damaged.</p>
-<p>See the <a class="reference external" href="http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf">PDLAMMPS user guide</a> for a formal
-definition of &#8220;damage&#8221; and more details about Peridynamics as it is
-implemented in LAMMPS.</p>
-<p>This command can be used with all the Peridynamic pair styles.</p>
-<p>The damage value will be 0.0 for atoms not in the specified compute
-group.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a per-atom vector, which can be accessed by
+the particle is considered to be fully damaged.
+</P>
+<P>See the <A HREF = "http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf">PDLAMMPS user
+guide</A> for a formal
+definition of "damage" and more details about Peridynamics as it is
+implemented in LAMMPS.
+</P>
+<P>This command can be used with all the Peridynamic pair styles.
+</P>
+<P>The damage value will be 0.0 for atoms not in the specified compute
+group.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a per-atom vector, which can be accessed by
 any command that uses per-atom values from a compute as input.  See
-<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
-LAMMPS output options.</p>
-<p>The per-atom vector values are unitlesss numbers (damage) &gt;= 0.0.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This compute is part of the PERI package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><code class="xref doc docutils literal"><span class="pre">compute</span> <span class="pre">dilatation</span></code>, <code class="xref doc docutils literal"><span class="pre">compute</span> <span class="pre">plasticity</span></code></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
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-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
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-      </div>
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-
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-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
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\ No newline at end of file
+<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
+LAMMPS output options.
+</P>
+<P>The per-atom vector values are unitlesss numbers (damage) >= 0.0.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This compute is part of the PERI package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_dilatation.html">compute dilatation</A>, <A HREF = "compute_plasticity.html">compute
+plasticity</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_dihedral_local.html b/doc/compute_dihedral_local.html
index 28d559e7a2..b8d4bb5674 100644
--- a/doc/compute_dihedral_local.html
+++ b/doc/compute_dihedral_local.html
@@ -1,253 +1,79 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-            
-  <div class="section" id="compute-dihedral-local-command">
-<span id="index-0"></span><h1>compute dihedral/local command<a class="headerlink" href="#compute-dihedral-local-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID dihedral/local input1 input2 ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>dihedral/local = style name of this compute command</li>
-<li>one or more keywords may be appended</li>
-<li>keyword = <em>phi</em></li>
-</ul>
-<pre class="literal-block">
-<em>phi</em> = tabulate dihedral angles
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all dihedral/local phi
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates properties of individual dihedral
+
+
+<HR>
+
+<H3>compute dihedral/local command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID dihedral/local input1 input2 ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>dihedral/local = style name of this compute command 
+
+<LI>one or more keywords may be appended 
+
+<LI>keyword = <I>phi</I> 
+
+<PRE>  <I>phi</I> = tabulate dihedral angles 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all dihedral/local phi 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates properties of individual dihedral
 interactions.  The number of datums generated, aggregated across all
 processors, equals the number of angles in the system, modified by the
-group parameter as explained below.</p>
-<p>The local data stored by this command is generated by looping over all
+group parameter as explained below.
+</P>
+<P>The local data stored by this command is generated by looping over all
 the atoms owned on a processor and their dihedrals.  A dihedral will
 only be included if all 4 atoms in the dihedral are in the specified
-compute group.</p>
-<p>Note that as atoms migrate from processor to processor, there will be
+compute group.
+</P>
+<P>Note that as atoms migrate from processor to processor, there will be
 no consistent ordering of the entries within the local vector or array
 from one timestep to the next.  The only consistency that is
 guaranteed is that the ordering on a particular timestep will be the
 same for local vectors or arrays generated by other compute commands.
-For example, dihedral output from the <a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a> command can be combined
-with data from this command and output by the <a class="reference internal" href="dump.html"><em>dump local</em></a>
-command in a consistent way.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a local vector or local array depending on the
+For example, dihedral output from the <A HREF = "compute_property_local.html">compute
+property/local</A> command can be combined
+with data from this command and output by the <A HREF = "dump.html">dump local</A>
+command in a consistent way.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a local vector or local array depending on the
 number of keywords.  The length of the vector or number of rows in the
 array is the number of dihedrals.  If a single keyword is specified, a
 local vector is produced.  If two or more keywords are specified, a
 local array is produced where the number of columns = the number of
 keywords.  The vector or array can be accessed by any command that
-uses local values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The output for <em>phi</em> will be in degrees.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dump.html"><em>dump local</em></a>, <a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
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+uses local values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The output for <I>phi</I> will be in degrees.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dump.html">dump local</A>, <A HREF = "compute_property_local.html">compute
+property/local</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_dilatation_atom.html b/doc/compute_dilatation_atom.html
index 73a26f59b7..2f76dee3ba 100644
--- a/doc/compute_dilatation_atom.html
+++ b/doc/compute_dilatation_atom.html
@@ -1,242 +1,71 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-  <div class="section" id="compute-dilatation-atom-command">
-<span id="index-0"></span><h1>compute dilatation/atom command<a class="headerlink" href="#compute-dilatation-atom-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID dilatation/atom
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in compute command</li>
-<li>dilation/atom = style name of this compute command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all dilatation/atom
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the per-atom dilatation for each
-atom in a group.  This is a quantity relevant for <a class="reference internal" href="pair_peri.html"><em>Peridynamics models</em></a>.  See <a class="reference external" href="PDF/PDLammps_overview.pdf">this document</a>
-for an overview of LAMMPS commands for Peridynamics modeling.</p>
-<p>For small deformation, dilatation of is the measure of the volumetric
-strain.</p>
-<p>The dilatation &#8220;theta&#8221; for each peridynamic particle I is calculated
+
+
+<HR>
+
+<H3>compute dilatation/atom command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID dilatation/atom 
+</PRE>
+<UL><LI>ID, group-ID are documented in compute command
+<LI>dilation/atom = style name of this compute command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all dilatation/atom 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the per-atom dilatation for each
+atom in a group.  This is a quantity relevant for <A HREF = "pair_peri.html">Peridynamics
+models</A>.  See <A HREF = "PDF/PDLammps_overview.pdf">this document</A>
+for an overview of LAMMPS commands for Peridynamics modeling.
+</P>
+<P>For small deformation, dilatation of is the measure of the volumetric
+strain.
+</P>
+<P>The dilatation "theta" for each peridynamic particle I is calculated
 as a sum over its neighbors with unbroken bonds, where the
 contribution of the IJ pair is a function of the change in bond length
 (versus the initial length in the reference state), the volume
 fraction of the particles and an influence function.  See the
-<a class="reference external" href="http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf">PDLAMMPS user guide</a> for a formal
-definition of dilatation.</p>
-<p>This command can only be used with a subset of the Peridynamic <a class="reference internal" href="pair_peri.html"><em>pair styles</em></a>: peri/lps, peri/ves and peri/eps.</p>
-<p>The dilatation value will be 0.0 for atoms not in the specified
-compute group.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a per-atom vector, which can be accessed by
+<A HREF = "http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf">PDLAMMPS user
+guide</A> for a formal
+definition of dilatation.
+</P>
+<P>This command can only be used with a subset of the Peridynamic <A HREF = "pair_peri.html">pair
+styles</A>: peri/lps, peri/ves and peri/eps.
+</P>
+<P>The dilatation value will be 0.0 for atoms not in the specified
+compute group.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a per-atom vector, which can be accessed by
 any command that uses per-atom values from a compute as input. See
-Section_howto 15 for an overview of LAMMPS output options.</p>
-<p>The per-atom vector values are unitlesss numbers (theta) &gt;= 0.0.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This compute is part of the PERI package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><code class="xref doc docutils literal"><span class="pre">compute</span> <span class="pre">damage</span></code>, <code class="xref doc docutils literal"><span class="pre">compute</span> <span class="pre">plasticity</span></code></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
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-    <p>
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-        var DOCUMENTATION_OPTIONS = {
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-        };
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\ No newline at end of file
+Section_howto 15 for an overview of LAMMPS output options.
+</P>
+<P>The per-atom vector values are unitlesss numbers (theta) >= 0.0.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This compute is part of the PERI package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_damage.html">compute damage</A>, <A HREF = "compute_plasticity.html">compute
+plasticity</A>
+</P>
+<P><B>Default:</B> none 
+</P>
+</HTML>
diff --git a/doc/compute_displace_atom.html b/doc/compute_displace_atom.html
index b300e5656b..87370be662 100644
--- a/doc/compute_displace_atom.html
+++ b/doc/compute_displace_atom.html
@@ -1,256 +1,74 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-  <div class="section" id="compute-displace-atom-command">
-<span id="index-0"></span><h1>compute displace/atom command<a class="headerlink" href="#compute-displace-atom-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID displace/atom
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>displace/atom = style name of this compute command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all displace/atom
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the current displacement of each
+
+
+<HR>
+
+<H3>compute displace/atom command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID displace/atom 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>displace/atom = style name of this compute command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all displace/atom 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the current displacement of each
 atom in the group from its original coordinates, including all effects
-due to atoms passing thru periodic boundaries.</p>
-<p>A vector of four quantites per atom is calculated by this compute.
+due to atoms passing thru periodic boundaries.
+</P>
+<P>A vector of four quantites per atom is calculated by this compute.
 The first 3 elements of the vector are the dx,dy,dz displacements.
 The 4th component is the total displacement, i.e. sqrt(dx*dx + dy*dy +
-dz*dz).</p>
-<p>The displacement of an atom is from its original position at the time
+dz*dz).
+</P>
+<P>The displacement of an atom is from its original position at the time
 the compute command was issued.  The value of the displacement will be
-0.0 for atoms not in the specified compute group.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Initial coordinates are stored in &#8220;unwrapped&#8221; form, by
-using the image flags associated with each atom.  See the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command for a discussion of &#8220;unwrapped&#8221; coordinates.
-See the Atoms section of the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command for a
+0.0 for atoms not in the specified compute group.
+</P>
+<P>IMPORTANT NOTE: Initial coordinates are stored in "unwrapped" form, by
+using the image flags associated with each atom.  See the <A HREF = "dump.html">dump
+custom</A> command for a discussion of "unwrapped" coordinates.
+See the Atoms section of the <A HREF = "read_data.html">read_data</A> command for a
 discussion of image flags and how they are set for each atom.  You can
 reset the image flags (e.g. to 0) before invoking this compute by
-using the <a class="reference internal" href="set.html"><em>set image</em></a> command.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you want the quantities calculated by this compute
-to be continuous when running from a <a class="reference internal" href="read_restart.html"><em>restart file</em></a>,
+using the <A HREF = "set.html">set image</A> command.
+</P>
+<P>IMPORTANT NOTE: If you want the quantities calculated by this compute
+to be continuous when running from a <A HREF = "read_restart.html">restart file</A>,
 then you should use the same ID for this compute, as in the original
 run.  This is so that the fix this compute creates to store per-atom
 quantities will also have the same ID, and thus be initialized
-correctly with time=0 atom coordinates from the restart file.</p>
-</div>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a per-atom array with 4 columns, which can be
+correctly with time=0 atom coordinates from the restart file.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a per-atom array with 4 columns, which can be
 accessed by indices 1-4 by any command that uses per-atom values from
-a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The per-atom array values will be in distance <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_msd.html"><em>compute msd</em></a>, <a class="reference internal" href="dump.html"><em>dump custom</em></a>, <a class="reference internal" href="fix_store_state.html"><em>fix store/state</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
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-    <p>
-        &copy; Copyright .
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-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
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+a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
+15</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The per-atom array values will be in distance <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_msd.html">compute msd</A>, <A HREF = "dump.html">dump custom</A>, <A HREF = "fix_store_state.html">fix
+store/state</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_erotate_asphere.html b/doc/compute_erotate_asphere.html
index feaffc5777..8ea9a4e1dc 100644
--- a/doc/compute_erotate_asphere.html
+++ b/doc/compute_erotate_asphere.html
@@ -1,250 +1,75 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-          
-              <ul>
-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="compute-erotate-asphere-command">
-<span id="index-0"></span><h1>compute erotate/asphere command<a class="headerlink" href="#compute-erotate-asphere-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID erotate/asphere
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>erotate/asphere = style name of this compute command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all erotate/asphere
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the rotational kinetic energy of
+
+
+<HR>
+
+<H3>compute erotate/asphere command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID erotate/asphere 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>erotate/asphere = style name of this compute command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all erotate/asphere 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the rotational kinetic energy of
 a group of aspherical particles.  The aspherical particles can be
 ellipsoids, or line segments, or triangles.  See the
-<a class="reference internal" href="atom_style.html"><em>atom_style</em></a> and <a class="reference internal" href="read_data.html"><em>read_data</em></a> commands
-for descriptions of these options.</p>
-<p>For all 3 types of particles, the rotational kinetic energy is
+<A HREF = "atom_style.html">atom_style</A> and <A HREF = "read_data.html">read_data</A> commands
+for descriptions of these options.
+</P>
+<P>For all 3 types of particles, the rotational kinetic energy is
 computed as 1/2 I w^2, where I is the inertia tensor for the
 aspherical particle and w is its angular velocity, which is computed
-from its angular momentum if needed.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">For <a class="reference internal" href="dimension.html"><em>2d models</em></a>, ellipsoidal particles
+from its angular momentum if needed.
+</P>
+<P>IMPORTANT NOTE: For <A HREF = "dimension.html">2d models</A>, ellipsoidal particles
 are treated as ellipsoids, not ellipses, meaning their moments of
-inertia will be the same as in 3d.</p>
-</div>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar (the KE).  This value can be
+inertia will be the same as in 3d.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the KE).  This value can be
 used by any command that uses a global scalar value from a compute as
-input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an
-overview of LAMMPS output options.</p>
-<p>The scalar value calculated by this compute is &#8220;extensive&#8221;.  The
-scalar value will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This compute requires that ellipsoidal particles atoms store a shape
+input.  See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an
+overview of LAMMPS output options.
+</P>
+<P>The scalar value calculated by this compute is "extensive".  The
+scalar value will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This compute requires that ellipsoidal particles atoms store a shape
 and quaternion orientation and angular momentum as defined by the
-<a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a> command.</p>
-<p>This compute requires that line segment particles atoms store a length
-and orientation and angular velocity as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style line</em></a> command.</p>
-<p>This compute requires that triangular particles atoms store a size and
+<A HREF = "atom_style.html">atom_style ellipsoid</A> command.
+</P>
+<P>This compute requires that line segment particles atoms store a length
+and orientation and angular velocity as defined by the <A HREF = "atom_style.html">atom_style
+line</A> command.
+</P>
+<P>This compute requires that triangular particles atoms store a size and
 shape and quaternion orientation and angular momentum as defined by
-the <a class="reference internal" href="atom_style.html"><em>atom_style tri</em></a> command.</p>
-<p>All particles in the group must be finite-size.  They cannot be point
-particles.</p>
-<p><strong>Related commands:</strong> none</p>
-<p><a class="reference internal" href="compute_erotate_sphere.html"><em>compute erotate/sphere</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
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-
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-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
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-        };
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\ No newline at end of file
+the <A HREF = "atom_style.html">atom_style tri</A> command.
+</P>
+<P>All particles in the group must be finite-size.  They cannot be point
+particles.
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><A HREF = "compute_erotate_sphere.html">compute erotate/sphere</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_erotate_rigid.html b/doc/compute_erotate_rigid.html
index 790c0624b1..2e4358e30a 100644
--- a/doc/compute_erotate_rigid.html
+++ b/doc/compute_erotate_rigid.html
@@ -1,242 +1,66 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-  <div class="section" id="compute-erotate-rigid-command">
-<span id="index-0"></span><h1>compute erotate/rigid command<a class="headerlink" href="#compute-erotate-rigid-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID erotate/rigid fix-ID
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>erotate/rigid = style name of this compute command</li>
-<li>fix-ID = ID of rigid body fix</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all erotate/rigid myRigid
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the rotational kinetic energy of
-a collection of rigid bodies, as defined by one of the <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> command variants.</p>
-<p>The rotational energy of each rigid body is computed as 1/2 I Wbody^2,
+
+
+<HR>
+
+<H3>compute erotate/rigid command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID erotate/rigid fix-ID 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>erotate/rigid = style name of this compute command
+<LI>fix-ID = ID of rigid body fix 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all erotate/rigid myRigid 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the rotational kinetic energy of
+a collection of rigid bodies, as defined by one of the <A HREF = "fix_rigid.html">fix
+rigid</A> command variants.
+</P>
+<P>The rotational energy of each rigid body is computed as 1/2 I Wbody^2,
 where I is the inertia tensor for the rigid body, and Wbody is its
 angular velocity vector.  Both I and Wbody are in the frame of
-reference of the rigid body, i.e. I is diagonalized.</p>
-<p>The <em>fix-ID</em> should be the ID of one of the <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>
+reference of the rigid body, i.e. I is diagonalized.
+</P>
+<P>The <I>fix-ID</I> should be the ID of one of the <A HREF = "fix_rigid.html">fix rigid</A>
 commands which defines the rigid bodies.  The group specified in the
 compute command is ignored.  The rotational energy of all the rigid
 bodies defined by the fix rigid command in included in the
-calculation.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar (the summed rotational energy
+calculation.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the summed rotational energy
 of all the rigid bodies).  This value can be used by any command that
 uses a global scalar value from a compute as input.  See
-<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
-LAMMPS output options.</p>
-<p>The scalar value calculated by this compute is &#8220;extensive&#8221;.  The
-scalar value will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This compute is part of the RIGID package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><code class="xref doc docutils literal"><span class="pre">compute</span> <span class="pre">ke/rigid</span></code></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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-          </div>
-          <footer>
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+<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
+LAMMPS output options.
+</P>
+<P>The scalar value calculated by this compute is "extensive".  The
+scalar value will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This compute is part of the RIGID package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_erotate_ke_rigid.html">compute ke/rigid</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_erotate_sphere.html b/doc/compute_erotate_sphere.html
index 2d41764bca..eb6662b13b 100644
--- a/doc/compute_erotate_sphere.html
+++ b/doc/compute_erotate_sphere.html
@@ -1,242 +1,62 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-            
-  <div class="section" id="compute-erotate-sphere-command">
-<span id="index-0"></span><h1>compute erotate/sphere command<a class="headerlink" href="#compute-erotate-sphere-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID erotate/sphere
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>erotate/sphere = style name of this compute command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all erotate/sphere
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the rotational kinetic energy of
-a group of spherical particles.</p>
-<p>The rotational energy is computed as 1/2 I w^2, where I is the moment
-of inertia for a sphere and w is the particle&#8217;s angular velocity.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">For <a class="reference internal" href="dimension.html"><em>2d models</em></a>, particles are treated
+
+
+<HR>
+
+<H3>compute erotate/sphere command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID erotate/sphere 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>erotate/sphere = style name of this compute command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all erotate/sphere 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the rotational kinetic energy of
+a group of spherical particles.
+</P>
+<P>The rotational energy is computed as 1/2 I w^2, where I is the moment
+of inertia for a sphere and w is the particle's angular velocity.
+</P>
+<P>IMPORTANT NOTE: For <A HREF = "dimension.html">2d models</A>, particles are treated
 as spheres, not disks, meaning their moment of inertia will be the
-same as in 3d.</p>
-</div>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar (the KE).  This value can be
+same as in 3d.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the KE).  This value can be
 used by any command that uses a global scalar value from a compute as
-input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an
-overview of LAMMPS output options.</p>
-<p>The scalar value calculated by this compute is &#8220;extensive&#8221;.  The
-scalar value will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This compute requires that atoms store a radius and angular velocity
-(omega) as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a> command.</p>
-<p>All particles in the group must be finite-size spheres or point
+input.  See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an
+overview of LAMMPS output options.
+</P>
+<P>The scalar value calculated by this compute is "extensive".  The
+scalar value will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This compute requires that atoms store a radius and angular velocity
+(omega) as defined by the <A HREF = "atom_style.html">atom_style sphere</A> command.
+</P>
+<P>All particles in the group must be finite-size spheres or point
 particles.  They cannot be aspherical.  Point particles will not
-contribute to the rotational energy.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_erotate_asphere.html"><em>compute erotate/asphere</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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-          </div>
-          <footer>
-  
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+contribute to the rotational energy.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_erotate_asphere.html">compute erotate/asphere</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_erotate_sphere_atom.html b/doc/compute_erotate_sphere_atom.html
index a98a2c3a6c..e758b7be4f 100644
--- a/doc/compute_erotate_sphere_atom.html
+++ b/doc/compute_erotate_sphere_atom.html
@@ -1,241 +1,58 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            <a href="Section_commands.html#comm">Commands</a>
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-  <div class="section" id="compute-erotate-sphere-atom-command">
-<span id="index-0"></span><h1>compute erotate/sphere/atom command<a class="headerlink" href="#compute-erotate-sphere-atom-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID erotate/sphere/atom
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>erotate/sphere/atom = style name of this compute command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all erotate/sphere/atom
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the rotational kinetic energy for
-each particle in a group.</p>
-<p>The rotational energy is computed as 1/2 I w^2, where I is the moment
-of inertia for a sphere and w is the particle&#8217;s angular velocity.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">For <a class="reference internal" href="dimension.html"><em>2d models</em></a>, particles are treated
+
+
+<HR>
+
+<H3>compute erotate/sphere/atom command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID erotate/sphere/atom 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>erotate/sphere/atom = style name of this compute command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all erotate/sphere/atom 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the rotational kinetic energy for
+each particle in a group.
+</P>
+<P>The rotational energy is computed as 1/2 I w^2, where I is the moment
+of inertia for a sphere and w is the particle's angular velocity.
+</P>
+<P>IMPORTANT NOTE: For <A HREF = "dimension.html">2d models</A>, particles are treated
 as spheres, not disks, meaning their moment of inertia will be the
-same as in 3d.</p>
-</div>
-<p>The value of the rotational kinetic energy will be 0.0 for atoms not
+same as in 3d.
+</P>
+<P>The value of the rotational kinetic energy will be 0.0 for atoms not
 in the specified compute group or for point particles with a radius =
-0.0.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a per-atom vector, which can be accessed by
+0.0.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a per-atom vector, which can be accessed by
 any command that uses per-atom values from a compute as input.  See
-<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
-LAMMPS output options.</p>
-<p>The per-atom vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dump.html"><em>dump custom</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
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-    <p>
-        &copy; Copyright .
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\ No newline at end of file
+<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
+LAMMPS output options.
+</P>
+<P>The per-atom vector values will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dump.html">dump custom</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_event_displace.html b/doc/compute_event_displace.html
index 8b1e1bf206..8efff145ad 100644
--- a/doc/compute_event_displace.html
+++ b/doc/compute_event_displace.html
@@ -1,248 +1,67 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-  <div class="section" id="compute-event-displace-command">
-<span id="index-0"></span><h1>compute event/displace command<a class="headerlink" href="#compute-event-displace-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID event/displace threshold
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>event/displace = style name of this compute command</li>
-<li>threshold = minimum distance anyparticle must move to trigger an event (distance units)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all event/displace 0.5
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that flags an &#8220;event&#8221; if any particle in the
+
+
+<HR>
+
+<H3>compute event/displace command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID event/displace threshold 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>event/displace = style name of this compute command
+<LI>threshold = minimum distance anyparticle must move to trigger an event (distance units) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all event/displace 0.5 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that flags an "event" if any particle in the
 group has moved a distance greater than the specified threshold
 distance when compared to a previously stored reference state
 (i.e. the previous event).  This compute is typically used in
-conjunction with the <a class="reference internal" href="prd.html"><em>prd</em></a> and <a class="reference internal" href="tad.html"><em>tad</em></a> commands,
+conjunction with the <A HREF = "prd.html">prd</A> and <A HREF = "tad.html">tad</A> commands, 
 to detect if a transition
-to a new minimum energy basin has occurred.</p>
-<p>This value calculated by the compute is equal to 0 if no particle has
+to a new minimum energy basin has occurred.
+</P>
+<P>This value calculated by the compute is equal to 0 if no particle has
 moved far enough, and equal to 1 if one or more particles have moved
-further than the threshold distance.</p>
-<div class="admonition note">
-<p class="first admonition-title">Note</p>
-<p class="last">If the system is undergoing significant center-of-mass motion,
-due to thermal motion, an external force, or an initial net momentum,
+further than the threshold distance.
+</P>
+<P>NOTE: If the system is undergoing significant center-of-mass motion, 
+due to thermal motion, an external force, or an initial net momentum, 
 then this compute will not be able to distinguish that motion from
-local atom displacements and may generate &#8220;false postives.&#8221;</p>
-</div>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar (the flag).  This value can be
+local atom displacements and may generate "false postives."
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the flag).  This value can be
 used by any command that uses a global scalar value from a compute as
-input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an
-overview of LAMMPS output options.</p>
-<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
-scalar value will be a 0 or 1 as explained above.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command can only be used if LAMMPS was built with the REPLICA
-package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
-for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="prd.html"><em>prd</em></a>, <a class="reference internal" href="tad.html"><em>tad</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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-          </div>
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+input.  See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an
+overview of LAMMPS output options.
+</P>
+<P>The scalar value calculated by this compute is "intensive".  The
+scalar value will be a 0 or 1 as explained above.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This command can only be used if LAMMPS was built with the REPLICA
+package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
+for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "prd.html">prd</A>, <A HREF = "tad.html">tad</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_fep.html b/doc/compute_fep.html
index baa065c878..6eecc4b023 100644
--- a/doc/compute_fep.html
+++ b/doc/compute_fep.html
@@ -1,447 +1,279 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="compute-fep-command">
-<span id="index-0"></span><h1>compute fep command<a class="headerlink" href="#compute-fep-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID fep temp attribute args ... keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in the <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>fep = name of this compute command</li>
-<li>temp = external temperature (as specified for constant-temperature run)</li>
-<li>one or more attributes with args may be appended</li>
-<li>attribute = <em>pair</em> or <em>atom</em></li>
-</ul>
-<pre class="literal-block">
-<em>pair</em> args = pstyle pparam I J v_delta
+
+
+<HR>
+
+<H3>compute fep command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID fep temp attribute args ... keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in the <A HREF = "compute.html">compute</A> command 
+
+<LI>fep = name of this compute command 
+
+<LI>temp = external temperature (as specified for constant-temperature run) 
+
+<LI>one or more attributes with args may be appended 
+
+<LI>attribute = <I>pair</I> or <I>atom</I> 
+
+<PRE>  <I>pair</I> args = pstyle pparam I J v_delta
     pstyle = pair style name, e.g. lj/cut
     pparam = parameter to perturb
     I,J = type pair(s) to set parameter for
     v_delta = variable with perturbation to apply (in the units of the parameter)
-  <em>atom</em> args = aparam I v_delta
+  <I>atom</I> args = aparam I v_delta
     aparam = parameter to perturb
     I = type to set parameter for
-    v_delta = variable with perturbation to apply (in the units of the parameter)
-</pre>
-<ul class="simple">
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>tail</em> or <em>volume</em></li>
-</ul>
-<pre class="literal-block">
-<em>tail</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = ignore tail correction to pair energies (usually small in fep)
-    <em>yes</em> = include tail correction to pair energies
-  <em>volume</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = ignore volume changes (e.g. in <em>NVE</em> or <em>NVT</em> trajectories)
-    <em>yes</em> = include volume changes (e.g. in <em>NpT</em> trajectories)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all fep 298 pair lj/cut epsilon 1 * v_delta pair lj/cut sigma 1 * v_delta volume yes
-compute 1 all fep 300 atom charge 2 v_delta
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Apply a perturbation to parameters of the interaction potential and
+    v_delta = variable with perturbation to apply (in the units of the parameter) 
+</PRE>
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>tail</I> or <I>volume</I> 
+
+<PRE>  <I>tail</I> value = <I>no</I> or <I>yes</I>
+    <I>no</I> = ignore tail correction to pair energies (usually small in fep)
+    <I>yes</I> = include tail correction to pair energies
+  <I>volume</I> value = <I>no</I> or <I>yes</I>
+    <I>no</I> = ignore volume changes (e.g. in <I>NVE</I> or <I>NVT</I> trajectories)
+    <I>yes</I> = include volume changes (e.g. in <I>NpT</I> trajectories) 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all fep 298 pair lj/cut epsilon 1 * v_delta pair lj/cut sigma 1 * v_delta volume yes
+compute 1 all fep 300 atom charge 2 v_delta 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Apply a perturbation to parameters of the interaction potential and
 recalculate the pair potential energy without changing the atomic
 coordinates from those of the reference, unperturbed system. This
 compute can be used to calculate free energy differences using several
 methods, such as free-energy perturbation (FEP), finite-difference
-thermodynamic integration (FDTI) or Bennet&#8217;s acceptance ratio method
-(BAR).</p>
-<p>The potential energy of the system is decomposed in three terms: a
+thermodynamic integration (FDTI) or Bennet's acceptance ratio method
+(BAR).
+</P>
+<P>The potential energy of the system is decomposed in three terms: a
 background term corresponding to interaction sites whose parameters
-remain constant, a reference term <a href="#id1"><span class="problematic" id="id2">*</span></a>U*&lt;sub&gt;0&lt;/sub&gt; corresponding to the
+remain constant, a reference term <I>U</I><sub>0</sub> corresponding to the
 initial interactions of the atoms that will undergo perturbation, and
-a term <a href="#id3"><span class="problematic" id="id4">*</span></a>U*&lt;sub&gt;1&lt;/sub&gt; corresponding to the final interactions of
-these atoms:</p>
-<img alt="_images/compute_fep_u.jpg" class="align-center" src="_images/compute_fep_u.jpg" />
-<p>A coupling parameter &amp;lambda; varying from 0 to 1 connects the
-reference and perturbed systems:</p>
-<img alt="_images/compute_fep_lambda.jpg" class="align-center" src="_images/compute_fep_lambda.jpg" />
-<p>It is possible but not necessary that the coupling parameter (or a
+a term <I>U</I><sub>1</sub> corresponding to the final interactions of
+these atoms:
+</P>
+<CENTER><IMG SRC = "Eqs/compute_fep_u.jpg">
+</CENTER>
+<P>A coupling parameter &lambda; varying from 0 to 1 connects the
+reference and perturbed systems:
+</P>
+<CENTER><IMG SRC = "Eqs/compute_fep_lambda.jpg">
+</CENTER>
+<P>It is possible but not necessary that the coupling parameter (or a
 function thereof) appears as a multiplication factor of the potential
 energy. Therefore, this compute can apply perturbations to interaction
 parameters that are not directly proportional to the potential energy
-(e.g. &amp;sigma; in Lennard-Jones potentials).</p>
-<p>This command can be combined with <a class="reference internal" href="fix_adapt.html"><em>fix adapt</em></a> to
+(e.g. &sigma; in Lennard-Jones potentials).
+</P>
+<P>This command can be combined with <A HREF = "fix_adapt.html">fix adapt</A> to
 perform multistage free-energy perturbation calculations along
-stepwise alchemical transformations during a simulation run:</p>
-<img alt="_images/compute_fep_fep.jpg" class="align-center" src="_images/compute_fep_fep.jpg" />
-<p>This compute is suitable for the finite-difference thermodynamic
-integration (FDTI) method <a class="reference internal" href="#mezei"><span>(Mezei)</span></a>, which is based on an
+stepwise alchemical transformations during a simulation run:
+</P>
+<CENTER><IMG SRC = "Eqs/compute_fep_fep.jpg">
+</CENTER>
+<P>This compute is suitable for the finite-difference thermodynamic
+integration (FDTI) method <A HREF = "#Mezei">(Mezei)</A>, which is based on an
 evaluation of the numerical derivative of the free energy by a
-perturbation method using a very small &amp;delta;:</p>
-<img alt="_images/compute_fep_fdti.jpg" class="align-center" src="_images/compute_fep_fdti.jpg" />
-<p>where <a href="#id5"><span class="problematic" id="id6">*</span></a>w*&lt;sub&gt;i&lt;/sub&gt; are weights of a numerical quadrature. The <a class="reference internal" href="fix_adapt.html"><em>fix adapt</em></a> command can be used to define the stages of
-&amp;lambda; at which the derivative is calculated and averaged.</p>
-<p>The compute fep calculates the exponential Boltzmann term and also the
-potential energy difference <a href="#id7"><span class="problematic" id="id8">*</span></a>U*&lt;sub&gt;1&lt;/sub&gt;-<a href="#id9"><span class="problematic" id="id10">*</span></a>U*&lt;sub&gt;0&lt;/sub&gt;. By
-choosing a very small perturbation &amp;delta; the thermodynamic
+perturbation method using a very small &delta;:
+</P>
+<CENTER><IMG SRC = "Eqs/compute_fep_fdti.jpg">
+</CENTER>
+<P>where <I>w</I><sub>i</sub> are weights of a numerical quadrature. The <A HREF = "fix_adapt.html">fix
+adapt</A> command can be used to define the stages of
+&lambda; at which the derivative is calculated and averaged.
+</P>
+<P>The compute fep calculates the exponential Boltzmann term and also the
+potential energy difference <I>U</I><sub>1</sub>-<I>U</I><sub>0</sub>. By
+choosing a very small perturbation &delta; the thermodynamic
 integration method can be implemented using a numerical evaluation of
-the derivative of the potential energy with respect to &amp;lambda;:</p>
-<img alt="_images/compute_fep_ti.jpg" class="align-center" src="_images/compute_fep_ti.jpg" />
-<p>Another technique to calculate free energy differences is the
-acceptance ratio method <a class="reference internal" href="#bennet"><span>(Bennet)</span></a>, which can be implemented
-by calculating the potential energy differences with &amp;delta; = 1.0 on
-both the forward and reverse routes:</p>
-<img alt="_images/compute_fep_bar.jpg" class="align-center" src="_images/compute_fep_bar.jpg" />
-<p>The value of the free energy difference is determined by numerical
-root finding to establish the equality.</p>
-<p>Concerning the choice of how the atomic parameters are perturbed in
+the derivative of the potential energy with respect to &lambda;:
+</P>
+<CENTER><IMG SRC = "Eqs/compute_fep_ti.jpg">
+</CENTER>
+<P>Another technique to calculate free energy differences is the
+acceptance ratio method <A HREF = "#Bennet">(Bennet)</A>, which can be implemented
+by calculating the potential energy differences with &delta; = 1.0 on
+both the forward and reverse routes:
+</P>
+<CENTER><IMG SRC = "Eqs/compute_fep_bar.jpg">
+</CENTER>
+<P>The value of the free energy difference is determined by numerical
+root finding to establish the equality.
+</P>
+<P>Concerning the choice of how the atomic parameters are perturbed in
 order to setup an alchemical transformation route, several strategies
 are available, such as single-topology or double-topology strategies
-<a class="reference internal" href="#pearlman"><span>(Pearlman)</span></a>. The latter does not require modification of
-bond lengths, angles or other internal coordinates.</p>
-<p>IMPORTANT NOTES: This compute command does not take kinetic energy
+<A HREF = "#Pearlman">(Pearlman)</A>. The latter does not require modification of
+bond lengths, angles or other internal coordinates.
+</P>
+<P>IMPORTANT NOTES: This compute command does not take kinetic energy
 into account, therefore the masses of the particles should not be
 modified between the reference and perturbed states, or along the
 alchemical transformation route.  This compute command does not change
-bond lengths or other internal coordinates <a class="reference internal" href="#boreschkarplus"><span>(Boresch, Karplus)</span></a>.</p>
-<hr class="docutils" />
-<p>The <em>pair</em> attribute enables various parameters of potentials defined
-by the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> and <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>
-commands to be changed, if the pair style supports it.</p>
-<p>The <em>pstyle</em> argument is the name of the pair style. For example,
-<em>pstyle</em> could be specified as &#8220;lj/cut&#8221;.  The <em>pparam</em> argument is the
+bond lengths or other internal coordinates <A HREF = "#BoreschKarplus">(Boresch,
+Karplus)</A>.
+</P>
+<HR>
+
+<P>The <I>pair</I> attribute enables various parameters of potentials defined
+by the <A HREF = "pair_style.html">pair_style</A> and <A HREF = "pair_coeff.html">pair_coeff</A>
+commands to be changed, if the pair style supports it.
+</P>
+<P>The <I>pstyle</I> argument is the name of the pair style. For example,
+<I>pstyle</I> could be specified as "lj/cut".  The <I>pparam</I> argument is the
 name of the parameter to change.  This is a (non-exclusive) list of
 pair styles and parameters that can be used with this compute.  See
 the doc pages for individual pair styles and their energy formulas for
-the meaning of these parameters:</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="59%" />
-<col width="27%" />
-<col width="15%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td><a class="reference internal" href="pair_lj.html"><em>lj/cut</em></a></td>
-<td>epsilon,sigma</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_lj.html"><em>lj/cut/coul/cut</em></a></td>
-<td>epsilon,sigma</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_lj.html"><em>lj/cut/coul/long</em></a></td>
-<td>epsilon,sigma</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_lj_soft.html"><em>lj/cut/soft</em></a></td>
-<td>epsilon,sigma,lambda</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_lj_soft.html"><em>coul/cut/soft</em></a></td>
-<td>lambda</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_lj_soft.html"><em>coul/long/soft</em></a></td>
-<td>lambda</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_lj_soft.html"><em>lj/cut/coul/cut/soft</em></a></td>
-<td>epsilon,sigma,lambda</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_lj_soft.html"><em>lj/cut/coul/long/soft</em></a></td>
-<td>epsilon,sigma,lambda</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_lj_soft.html"><em>lj/cut/tip4p/long/soft</em></a></td>
-<td>epsilon,sigma,lambda</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_lj_soft.html"><em>tip4p/long/soft</em></a></td>
-<td>lambda</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_lj_soft.html"><em>lj/charmm/coul/long/soft</em></a></td>
-<td>epsilon,sigma,lambda</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_born.html"><em>born</em></a></td>
-<td>a,b,c</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_buck.html"><em>buck</em></a></td>
-<td>a,c</td>
-<td>type pairs</td>
-</tr>
-</tbody>
-</table>
-<p>Note that it is easy to add new potentials and their parameters to
+the meaning of these parameters:
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD ><A HREF = "pair_lj.html">lj/cut</A></TD><TD > epsilon,sigma</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut</A></TD><TD > epsilon,sigma</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_lj.html">lj/cut/coul/long</A></TD><TD > epsilon,sigma</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_lj_soft.html">lj/cut/soft</A></TD><TD > epsilon,sigma,lambda</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_lj_soft.html">coul/cut/soft</A></TD><TD > lambda</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_lj_soft.html">coul/long/soft</A></TD><TD > lambda</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_lj_soft.html">lj/cut/coul/cut/soft</A></TD><TD > epsilon,sigma,lambda</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_lj_soft.html">lj/cut/coul/long/soft</A></TD><TD > epsilon,sigma,lambda</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_lj_soft.html">lj/cut/tip4p/long/soft</A></TD><TD > epsilon,sigma,lambda</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_lj_soft.html">tip4p/long/soft</A></TD><TD > lambda</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_lj_soft.html">lj/charmm/coul/long/soft</A></TD><TD > epsilon,sigma,lambda</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_born.html">born</A></TD><TD > a,b,c</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_buck.html">buck</A></TD><TD > a,c </TD><TD > type pairs 
+</TD></TR></TABLE></DIV>
+
+<P>Note that it is easy to add new potentials and their parameters to
 this list.  All it typically takes is adding an extract() method to
-the pair_*.cpp file associated with the potential.</p>
-<p>Similar to the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command, I and J can be
+the pair_*.cpp file associated with the potential.
+</P>
+<P>Similar to the <A HREF = "pair_coeff.html">pair_coeff</A> command, I and J can be
 specified in one of two ways.  Explicit numeric values can be used for
-each, as in the 1st example above.  I &lt;= J is required.  LAMMPS sets
+each, as in the 1st example above.  I <= J is required.  LAMMPS sets
 the coefficients for the symmetric J,I interaction to the same
 values. A wild-card asterisk can be used in place of or in conjunction
 with the I,J arguments to set the coefficients for multiple pairs of
-atom types.  This takes the form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N =
+atom types.  This takes the form "*" or "*n" or "n*" or "m*n".  If N =
 the number of atom types, then an asterisk with no numeric values
 means all types from 1 to N.  A leading asterisk means all types from
 1 to n (inclusive).  A trailing asterisk means all types from n to N
 (inclusive).  A middle asterisk means all types from m to n
-(inclusive).  Note that only type pairs with I &lt;= J are considered; if
-asterisks imply type pairs where J &lt; I, they are ignored.</p>
-<p>If <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid or hybrid/overlay</em></a> is being
-used, then the <em>pstyle</em> will be a sub-style name.  You must specify
+(inclusive).  Note that only type pairs with I <= J are considered; if
+asterisks imply type pairs where J < I, they are ignored.
+</P>
+<P>If <A HREF = "pair_hybrid.html">pair_style hybrid or hybrid/overlay</A> is being
+used, then the <I>pstyle</I> will be a sub-style name.  You must specify
 I,J arguments that correspond to type pair values defined (via the
-<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command) for that sub-style.</p>
-<p>The <em>v_name</em> argument for keyword <em>pair</em> is the name of an
-<a class="reference internal" href="variable.html"><em>equal-style variable</em></a> which will be evaluated each time
+<A HREF = "pair_coeff.html">pair_coeff</A> command) for that sub-style.
+</P>
+<P>The <I>v_name</I> argument for keyword <I>pair</I> is the name of an
+<A HREF = "variable.html">equal-style variable</A> which will be evaluated each time
 this compute is invoked.  It should be specified as v_name, where name
-is the variable name.</p>
-<hr class="docutils" />
-<p>The <em>atom</em> attribute enables atom properties to be changed.  The
-<em>aparam</em> argument is the name of the parameter to change.  This is the
-current list of atom parameters that can be used with this compute:</p>
-<ul class="simple">
-<li>charge = charge on particle</li>
-</ul>
-<p>The <em>v_name</em> argument for keyword <em>pair</em> is the name of an
-<a class="reference internal" href="variable.html"><em>equal-style variable</em></a> which will be evaluated each time
+is the variable name.
+</P>
+<HR>
+
+<P>The <I>atom</I> attribute enables atom properties to be changed.  The
+<I>aparam</I> argument is the name of the parameter to change.  This is the
+current list of atom parameters that can be used with this compute:
+</P>
+<UL><LI>charge = charge on particle 
+</UL>
+<P>The <I>v_name</I> argument for keyword <I>pair</I> is the name of an
+<A HREF = "variable.html">equal-style variable</A> which will be evaluated each time
 this compute is invoked.  It should be specified as v_name, where name
-is the variable name.</p>
-<hr class="docutils" />
-<p>The <em>tail</em> keyword controls the calculation of the tail correction to
-&#8220;van der Waals&#8221; pair energies beyond the cutoff, if this has been
-activated via the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> command. If the
+is the variable name.
+</P>
+<HR>
+
+<P>The <I>tail</I> keyword controls the calculation of the tail correction to
+"van der Waals" pair energies beyond the cutoff, if this has been
+activated via the <A HREF = "pair_modify.html">pair_modify</A> command. If the
 perturbation is small, the tail contribution to the energy difference
-between the reference and perturbed systems should be negligible.</p>
-<p>If the keyword <em>volume</em> = <em>yes</em>, then the Boltzmann term is multiplied
+between the reference and perturbed systems should be negligible.
+</P>
+<P>If the keyword <I>volume</I> = <I>yes</I>, then the Boltzmann term is multiplied
 by the volume so that correct ensemble averaging can be performed over
-trajectories during which the volume fluctuates or changes <a class="reference internal" href="#allentildesley"><span>(Allen and Tildesley)</span></a>:</p>
-<img alt="_images/compute_fep_vol.jpg" class="align-center" src="_images/compute_fep_vol.jpg" />
-<hr class="docutils" />
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global vector of length 3 which contains the
-energy difference (<em>U*&lt;sub&gt;1&lt;/sub&gt;-*U*&lt;sub&gt;0&lt;/sub&gt;) as c_ID[1], the
-Boltzmann factor exp(-(*U*&lt;sub&gt;1&lt;/sub&gt;-*U*&lt;sub&gt;0&lt;/sub&gt;)/*kT</em>), or
-<em>V*exp(-(*U*&lt;sub&gt;1&lt;/sub&gt;-*U*&lt;sub&gt;0&lt;/sub&gt;)/*kT</em>), as c_ID[2] and the
-volume of the simulation box <em>V</em> as c_ID[3]. <a href="#id11"><span class="problematic" id="id12">*</span></a>U*&lt;sub&gt;1&lt;/sub&gt; is the
+trajectories during which the volume fluctuates or changes <A HREF = "#AllenTildesley">(Allen and
+Tildesley)</A>:
+</P>
+<CENTER><IMG SRC = "Eqs/compute_fep_vol.jpg">
+</CENTER>
+<HR>
+
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global vector of length 3 which contains the
+energy difference (<I>U</I><sub>1</sub>-<I>U</I><sub>0</sub>) as c_ID[1], the
+Boltzmann factor exp(-(<I>U</I><sub>1</sub>-<I>U</I><sub>0</sub>)/<I>kT</I>), or
+<I>V</I>exp(-(<I>U</I><sub>1</sub>-<I>U</I><sub>0</sub>)/<I>kT</I>), as c_ID[2] and the
+volume of the simulation box <I>V</I> as c_ID[3]. <I>U</I><sub>1</sub> is the
 pair potential energy obtained with the perturbed parameters and
-<a href="#id13"><span class="problematic" id="id14">*</span></a>U*&lt;sub&gt;0&lt;/sub&gt; is the pair potential energy obtained with the
+<I>U</I><sub>0</sub> is the pair potential energy obtained with the
 unperturbed parameters. The energies include kspace terms if these
-are used in the simulation.</p>
-<p>These output results can be used by any command that uses a global
-scalar or vector from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
-options. For example, the computed values can be averaged using <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>.</p>
-<p>The values calculated by this compute are &#8220;extensive&#8221;.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This compute is distributed as the USER-FEP package.  It is only
-enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_adapt_fep.html"><em>fix adapt/fep</em></a>, <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>,
-<a class="reference external" href="pair_lj_soft_coul_soft.txt">pair_lj_soft_coul_soft</a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are <em>tail</em> = <em>no</em>, <em>volume</em> = <em>no</em>.</p>
-<hr class="docutils" />
-<p id="pearlman"><strong>(Pearlman)</strong> Pearlman, J Chem Phys, 98, 1487 (1994)</p>
-<p id="mezei"><strong>(Mezei)</strong> Mezei, J Chem Phys, 86, 7084 (1987)</p>
-<p id="bennet"><strong>(Bennet)</strong> Bennet, J Comput Phys, 22, 245 (1976)</p>
-<p id="boreschkarplus"><strong>(BoreschKarplus)</strong> Boresch and Karplus, J Phys Chem A, 103, 103 (1999)</p>
-<p id="allentildesley"><strong>(AllenTildesley)</strong> Allen and Tildesley, Computer Simulation of
-Liquids, Oxford University Press (1987)</p>
-</div>
-</div>
+are used in the simulation.
+</P>
+<P>These output results can be used by any command that uses a global
+scalar or vector from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
+15</A> for an overview of LAMMPS output
+options. For example, the computed values can be averaged using <A HREF = "fix_ave_time.html">fix
+ave/time</A>.
+</P>
+<P>The values calculated by this compute are "extensive".
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This compute is distributed as the USER-FEP package.  It is only
+enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_adapt_fep.html">fix adapt/fep</A>, <A HREF = "fix_ave_time.html">fix ave/time</A>,
+<A HREF = "pair_lj_soft_coul_soft.txt">pair_lj_soft_coul_soft</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are <I>tail</I> = <I>no</I>, <I>volume</I> = <I>no</I>.
+</P>
+<HR>
 
+<A NAME = "Pearlman"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Pearlman)</B> Pearlman, J Chem Phys, 98, 1487 (1994)
+</P>
+<A NAME = "Mezei"></A>
 
-  <hr/>
+<P><B>(Mezei)</B> Mezei, J Chem Phys, 86, 7084 (1987)
+</P>
+<A NAME = "Bennet"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+<P><B>(Bennet)</B> Bennet, J Comput Phys, 22, 245 (1976)
+</P>
+<A NAME = "BoreschKarplus"></A>
 
-</footer>
+<P><B>(BoreschKarplus)</B> Boresch and Karplus, J Phys Chem A, 103, 103 (1999)
+</P>
+<A NAME = "AllenTildesley"></A>
 
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
-      <script type="text/javascript" src="_static/doctools.js"></script>
-      <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/jquery-1.11.0.min.js"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
-
-  
-
-  
-  
-    <script type="text/javascript" src="_static/js/theme.js"></script>
-  
-
-  
-  
-  <script type="text/javascript">
-      jQuery(function () {
-          SphinxRtdTheme.StickyNav.enable();
-      });
-  </script>
-   
-
-</body>
-</html>
\ No newline at end of file
+<P><B>(AllenTildesley)</B> Allen and Tildesley, Computer Simulation of
+Liquids, Oxford University Press (1987)
+</P>
+</HTML>
diff --git a/doc/compute_group_group.html b/doc/compute_group_group.html
index 8fb773e85d..268b1f68ca 100644
--- a/doc/compute_group_group.html
+++ b/doc/compute_group_group.html
@@ -1,295 +1,135 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="compute-group-group-command">
-<span id="index-0"></span><h1>compute group/group command<a class="headerlink" href="#compute-group-group-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID group/group group2-ID keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>group/group = style name of this compute command</li>
-<li>group2-ID = group ID of second (or same) group</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>pair</em> or <em>kspace</em> or <em>boundary</em></li>
-</ul>
-<pre class="literal-block">
-<em>pair</em> value = <em>yes</em> or <em>no</em>
-  <em>kspace</em> value = <em>yes</em> or <em>no</em>
-  <em>boundary</em> value = <em>yes</em> or <em>no</em>
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 lower group/group upper
+
+
+<HR>
+
+<H3>compute group/group command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID group/group group2-ID keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>group/group = style name of this compute command 
+
+<LI>group2-ID = group ID of second (or same) group 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>pair</I> or <I>kspace</I> or <I>boundary</I> 
+
+<PRE>  <I>pair</I> value = <I>yes</I> or <I>no</I>
+  <I>kspace</I> value = <I>yes</I> or <I>no</I>
+  <I>boundary</I> value = <I>yes</I> or <I>no</I> 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 lower group/group upper
 compute 1 lower group/group upper kspace yes
-compute mine fluid group/group wall
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the total energy and force
+compute mine fluid group/group wall 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the total energy and force
 interaction between two groups of atoms: the compute group and the
-specified group2.  The two groups can be the same.</p>
-<p>If the <em>pair</em> keyword is set to <em>yes</em>, which is the default, then the
+specified group2.  The two groups can be the same.
+</P>
+<P>If the <I>pair</I> keyword is set to <I>yes</I>, which is the default, then the
 the interaction energy will include a pair component which is defined
 as the pairwise energy between all pairs of atoms where one atom in
 the pair is in the first group and the other is in the second group.
 Likewise, the interaction force calculated by this compute will
 include the force on the compute group atoms due to pairwise
-interactions with atoms in the specified group2.</p>
-<p>If the <em>kspace</em> keyword is set to <em>yes</em>, which is not the default, and
-if a <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> is defined, then the interaction
+interactions with atoms in the specified group2.
+</P>
+<P>If the <I>kspace</I> keyword is set to <I>yes</I>, which is not the default, and
+if a <A HREF = "kspace_style.html">kspace_style</A> is defined, then the interaction
 energy will include a Kspace component which is the long-range
 Coulombic energy between all the atoms in the first group and all the
 atoms in the 2nd group.  Likewise, the interaction force calculated by
 this compute will include the force on the compute group atoms due to
-long-range Coulombic interactions with atoms in the specified group2.</p>
-<p>Normally the long-range Coulombic energy converges only when the net
+long-range Coulombic interactions with atoms in the specified group2.
+</P>
+<P>Normally the long-range Coulombic energy converges only when the net
 charge of the unit cell is zero.  However, one can assume the net
 charge of the system is neutralized by a uniform background plasma,
 and a correction to the system energy can be applied to reduce
-artifacts. For more information see <a class="reference internal" href="#bogusz"><span>(Bogusz)</span></a>.  If the
-<em>boundary</em> keyword is set to <em>yes</em>, which is the default, and <em>kspace</em>
+artifacts. For more information see <A HREF = "#Bogusz">(Bogusz)</A>.  If the
+<I>boundary</I> keyword is set to <I>yes</I>, which is the default, and <I>kspace</I>
 contributions are included, then this energy correction term will be
 added to the total group-group energy.  This correction term does not
 affect the force calculation and will be zero if one or both of the
 groups are charge neutral.  This energy correction term is the same as
-that included in the regular Ewald and PPPM routines.</p>
-<p>This compute does not calculate any bond or angle or dihedral or
-improper interactions between atoms in the two groups.</p>
-<hr class="docutils" />
-<p>The pairwise contributions to the group-group interactions are
+that included in the regular Ewald and PPPM routines.
+</P>
+<P>This compute does not calculate any bond or angle or dihedral or
+improper interactions between atoms in the two groups.
+</P>
+<HR>
+
+<P>The pairwise contributions to the group-group interactions are
 calculated by looping over a neighbor list.  The Kspace contribution
 to the group-group interactions require essentially the same amount of
 work (FFTs, Ewald summation) as computing long-range forces for the
 entire system.  Thus it can be costly to invoke this compute too
-frequently.</p>
-<p>If you desire a breakdown of the interactions into a pairwise and
+frequently.
+</P>
+<P>If you desire a breakdown of the interactions into a pairwise and
 Kspace component, simply invoke the compute twice with the appropriate
-yes/no settings for the <em>pair</em> and <em>kspace</em> keywords.  This is no more
-costly than using a single compute with both keywords set to <em>yes</em>.
+yes/no settings for the <I>pair</I> and <I>kspace</I> keywords.  This is no more
+costly than using a single compute with both keywords set to <I>yes</I>.
 The individual contributions can be summed in a
-<a class="reference internal" href="variable.html"><em>variable</em></a> if desired.</p>
-<p>This <a class="reference external" href="PDF/kspace.pdf">document</a> describes how the long-range
-group-group calculations are performed.</p>
-<hr class="docutils" />
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar (the energy) and a global
+<A HREF = "variable.html">variable</A> if desired.
+</P>
+<P>This <A HREF = "PDF/kspace.pdf">document</A> describes how the long-range
+group-group calculations are performed.
+</P>
+<HR>
+
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the energy) and a global
 vector of length 3 (force), which can be accessed by indices 1-3.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>Both the scalar and vector values calculated by this compute are
-&#8220;extensive&#8221;.  The scalar value will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.
-The vector values will be in force <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>Not all pair styles can be evaluated in a pairwise mode as required by
+vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>Both the scalar and vector values calculated by this compute are
+"extensive".  The scalar value will be in energy <A HREF = "units.html">units</A>.
+The vector values will be in force <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>Not all pair styles can be evaluated in a pairwise mode as required by
 this compute.  For example, 3-body and other many-body potentials,
-such as <a class="reference internal" href="pair_tersoff.html"><em>Tersoff</em></a> and
-<a class="reference internal" href="pair_sw.html"><em>Stillinger-Weber</em></a> cannot be used.  <a class="reference internal" href="pair_eam.html"><em>EAM</em></a>
+such as <A HREF = "pair_tersoff.html">Tersoff</A> and
+<A HREF = "pair_sw.html">Stillinger-Weber</A> cannot be used.  <A HREF = "pair_eam.html">EAM</A>
 potentials only include the pair potential portion of the EAM
-interaction when used by this compute, not the embedding term.</p>
-<p>Not all Kspace styles support calculation of group/group interactions.
-The <em>ewald</em> and <em>pppm</em> styles do.</p>
-<p><strong>Related commands:</strong> none</p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are pair = yes, kspace = no, and boundary = yes.</p>
-<hr class="docutils" />
-<p id="bogusz">Bogusz et al, J Chem Phys, 108, 7070 (1998)</p>
-</div>
-</div>
+interaction when used by this compute, not the embedding term.
+</P>
+<P>Not all Kspace styles support calculation of group/group interactions.
+The <I>ewald</I> and <I>pppm</I> styles do.
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are pair = yes, kspace = no, and boundary = yes.
+</P>
+<HR>
 
+<A NAME = "Bogusz"></A>
 
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+<P>Bogusz et al, J Chem Phys, 108, 7070 (1998)
+</P>
+</HTML>
diff --git a/doc/compute_gyration.html b/doc/compute_gyration.html
index 6f48993acb..8d0eed96f2 100644
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+++ b/doc/compute_gyration.html
@@ -1,257 +1,78 @@
+<HTML>
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-  <div class="section" id="compute-gyration-command">
-<span id="index-0"></span><h1>compute gyration command<a class="headerlink" href="#compute-gyration-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID gyration
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>gyration = style name of this compute command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 molecule gyration
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the radius of gyration Rg of the
+
+
+<HR>
+
+<H3>compute gyration command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID gyration 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>gyration = style name of this compute command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 molecule gyration 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the radius of gyration Rg of the
 group of atoms, including all effects due to atoms passing thru
-periodic boundaries.</p>
-<p>Rg is a measure of the size of the group of atoms, and is computed as
-the square root of the Rg^2 value in this formula</p>
-<img alt="_images/compute_gyration.jpg" class="align-center" src="_images/compute_gyration.jpg" />
-<p>where M is the total mass of the group, Rcm is the center-of-mass
-position of the group, and the sum is over all atoms in the group.</p>
-<p>A Rg^2 tensor, stored as a 6-element vector, is also calculated by
+periodic boundaries.
+</P>
+<P>Rg is a measure of the size of the group of atoms, and is computed as
+the square root of the Rg^2 value in this formula
+</P>
+<CENTER><IMG SRC = "Eqs/compute_gyration.jpg">
+</CENTER>
+<P>where M is the total mass of the group, Rcm is the center-of-mass
+position of the group, and the sum is over all atoms in the group.
+</P>
+<P>A Rg^2 tensor, stored as a 6-element vector, is also calculated by
 this compute.  The formula for the components of the tensor is the
 same as the above formula, except that (Ri - Rcm)^2 is replaced by
 (Rix - Rcmx) * (Riy - Rcmy) for the xy component, etc.  The 6
 components of the vector are ordered xx, yy, zz, xy, xz, yz.  Note
 that unlike the scalar Rg, each of the 6 values of the tensor is
-effectively a &#8220;squared&#8221; value, since the cross-terms may be negative
-and taking a sqrt() would be invalid.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The coordinates of an atom contribute to Rg in
-&#8220;unwrapped&#8221; form, by using the image flags associated with each atom.
-See the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command for a discussion of
-&#8220;unwrapped&#8221; coordinates.  See the Atoms section of the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command for a discussion of image flags and
+effectively a "squared" value, since the cross-terms may be negative
+and taking a sqrt() would be invalid.
+</P>
+<P>IMPORTANT NOTE: The coordinates of an atom contribute to Rg in
+"unwrapped" form, by using the image flags associated with each atom.
+See the <A HREF = "dump.html">dump custom</A> command for a discussion of
+"unwrapped" coordinates.  See the Atoms section of the
+<A HREF = "read_data.html">read_data</A> command for a discussion of image flags and
 how they are set for each atom.  You can reset the image flags
-(e.g. to 0) before invoking this compute by using the <a class="reference internal" href="set.html"><em>set image</em></a> command.</p>
-</div>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar (Rg) and a global vector of
+(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
+image</A> command.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (Rg) and a global vector of
 length 6 (Rg^2 tensor), which can be accessed by indices 1-6.  These
 values can be used by any command that uses a global scalar value or
-vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The scalar and vector values calculated by this compute are
-&#8220;intensive&#8221;.  The scalar and vector values will be in distance and
-distance^2 <a class="reference internal" href="units.html"><em>units</em></a> respectively.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_gyration_chunk.html"><em>compute gyration/chunk</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
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-          </div>
-          <footer>
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+vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
+15</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The scalar and vector values calculated by this compute are
+"intensive".  The scalar and vector values will be in distance and
+distance^2 <A HREF = "units.html">units</A> respectively.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_gyration_chunk.html">compute gyration/chunk</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_gyration_chunk.html b/doc/compute_gyration_chunk.html
index 8caa7251a0..61f391f8ff 100644
--- a/doc/compute_gyration_chunk.html
+++ b/doc/compute_gyration_chunk.html
@@ -1,288 +1,122 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="compute-gyration-chunk-command">
-<span id="index-0"></span><h1>compute gyration/chunk command<a class="headerlink" href="#compute-gyration-chunk-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID gyration/chunk chunkID keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>gyration/chunk = style name of this compute command</li>
-<li>chunkID = ID of <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>tensor</em></li>
-</ul>
-<pre class="literal-block">
-<em>tensor</em> value = none
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 molecule gyration/chunk molchunk
-compute 2 molecule gyration/chunk molchunk tensor
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the radius of gyration Rg for
-multiple chunks of atoms.</p>
-<p>In LAMMPS, chunks are collections of atoms defined by a <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command, which assigns each atom
+
+
+<HR>
+
+<H3>compute gyration/chunk command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID gyration/chunk chunkID keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>gyration/chunk = style name of this compute command 
+
+<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>tensor</I> 
+
+<PRE>  <I>tensor</I> value = none 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 molecule gyration/chunk molchunk
+compute 2 molecule gyration/chunk molchunk tensor 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the radius of gyration Rg for
+multiple chunks of atoms. 
+</P>
+<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
 as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> doc page and &#8220;<a class="reference internal" href="Section_howto.html#howto-23"><span>Section_howto 23</span></a> for details of how chunks can be
+molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
+23</A> for details of how chunks can be
 defined and examples of how they can be used to measure properties of
-a system.</p>
-<p>This compute calculates the radius of gyration Rg for each chunk,
+a system.
+</P>
+<P>This compute calculates the radius of gyration Rg for each chunk,
 which includes all effects due to atoms passing thru periodic
-boundaries.</p>
-<p>Rg is a measure of the size of a chunk, and is computed by this
-formula</p>
-<img alt="_images/compute_gyration.jpg" class="align-center" src="_images/compute_gyration.jpg" />
-<p>where M is the total mass of the chunk, Rcm is the center-of-mass
+boundaries.
+</P>
+<P>Rg is a measure of the size of a chunk, and is computed by this
+formula
+</P>
+<CENTER><IMG SRC = "Eqs/compute_gyration.jpg">
+</CENTER>
+<P>where M is the total mass of the chunk, Rcm is the center-of-mass
 position of the chunk, and the sum is over all atoms in the
-chunk.</p>
-<p>Note that only atoms in the specified group contribute to the
-calculation.  The <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command
+chunk.
+</P>
+<P>Note that only atoms in the specified group contribute to the
+calculation.  The <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command
 defines its own group; atoms will have a chunk ID = 0 if they are not
 in that group, signifying they are not assigned to a chunk, and will
 thus also not contribute to this calculation.  You can specify the
-&#8220;all&#8221; group for this command if you simply want to include atoms with
-non-zero chunk IDs.</p>
-<p>If the <em>tensor</em> keyword is specified, then the scalar Rg value is not
+"all" group for this command if you simply want to include atoms with
+non-zero chunk IDs.
+</P>
+<P>If the <I>tensor</I> keyword is specified, then the scalar Rg value is not
 calculated, but an Rg tensor is instead calculated for each chunk.
 The formula for the components of the tensor is the same as the above
 formula, except that (Ri - Rcm)^2 is replaced by (Rix - Rcmx) * (Riy -
 Rcmy) for the xy component, etc.  The 6 components of the tensor are
-ordered xx, yy, zz, xy, xz, yz.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The coordinates of an atom contribute to Rg in
-&#8220;unwrapped&#8221; form, by using the image flags associated with each atom.
-See the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command for a discussion of
-&#8220;unwrapped&#8221; coordinates.  See the Atoms section of the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command for a discussion of image flags and
+ordered xx, yy, zz, xy, xz, yz.
+</P>
+<P>IMPORTANT NOTE: The coordinates of an atom contribute to Rg in
+"unwrapped" form, by using the image flags associated with each atom.
+See the <A HREF = "dump.html">dump custom</A> command for a discussion of
+"unwrapped" coordinates.  See the Atoms section of the
+<A HREF = "read_data.html">read_data</A> command for a discussion of image flags and
 how they are set for each atom.  You can reset the image flags
-(e.g. to 0) before invoking this compute by using the <a class="reference internal" href="set.html"><em>set image</em></a> command.</p>
-</div>
-<p>The simplest way to output the results of the compute gyration/chunk
-calculation to a file is to use the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>
-command, for example:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute cc1 all chunk/atom molecule
+(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
+image</A> command.
+</P>
+<P>The simplest way to output the results of the compute gyration/chunk
+calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
+command, for example:
+</P>
+<PRE>compute cc1 all chunk/atom molecule
 compute myChunk all gyration/chunk cc1
-fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector
-</pre></div>
-</div>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global vector if the <em>tensor</em> keyword is not
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
+</PRE>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global vector if the <I>tensor</I> keyword is not
 specified and a global array if it is.  The length of the vector or
-number of rows in the array = the number of chunks <em>Nchunk</em> as
-calculated by the specified <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.  If the <em>tensor</em> keyword
+number of rows in the array = the number of chunks <I>Nchunk</I> as
+calculated by the specified <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command.  If the <I>tensor</I> keyword
 is specified, the global array has 6 columns.  The vector or array can
 be accessed by any command that uses global values from a compute as
-input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview
-of LAMMPS output options.</p>
-<p>All the vector or array values calculated by this compute are
-&#8220;intensive&#8221;.  The vector or array values will be in distance
-<a class="reference internal" href="units.html"><em>units</em></a>, since they are the square root of values
-represented by the formula above.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-<p><strong>Related commands:</strong> none</p>
-<p><a class="reference internal" href="compute_gyration.html"><em>compute gyration</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
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-
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-        var DOCUMENTATION_OPTIONS = {
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\ No newline at end of file
+input.  See <A HREF = "Section_howto.html#howto_15">this section</A> for an overview
+of LAMMPS output options.
+</P>
+<P>All the vector or array values calculated by this compute are
+"intensive".  The vector or array values will be in distance
+<A HREF = "units.html">units</A>, since they are the square root of values
+represented by the formula above.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><A HREF = "compute_gyration.html">compute gyration</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_heat_flux.html b/doc/compute_heat_flux.html
index d2a3e760d3..8ea72a590e 100644
--- a/doc/compute_heat_flux.html
+++ b/doc/compute_heat_flux.html
@@ -1,288 +1,175 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="compute-heat-flux-command">
-<span id="index-0"></span><h1>compute heat/flux command<a class="headerlink" href="#compute-heat-flux-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID heat/flux ke-ID pe-ID stress-ID
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>heat/flux = style name of this compute command</li>
-<li>ke-ID = ID of a compute that calculates per-atom kinetic energy</li>
-<li>pe-ID = ID of a compute that calculates per-atom potential energy</li>
-<li>stress-ID = ID of a compute that calculates per-atom stress</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute myFlux all heat/flux myKE myPE myStress
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the heat flux vector based on
+
+
+<HR>
+
+<H3>compute heat/flux command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID heat/flux ke-ID pe-ID stress-ID 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>heat/flux = style name of this compute command
+<LI>ke-ID = ID of a compute that calculates per-atom kinetic energy
+<LI>pe-ID = ID of a compute that calculates per-atom potential energy
+<LI>stress-ID = ID of a compute that calculates per-atom stress 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute myFlux all heat/flux myKE myPE myStress 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the heat flux vector based on
 contributions from atoms in the specified group.  This can be used by
 itself to measure the heat flux into or out of a reservoir of atoms,
-or to calculate a thermal conductivity using the Green-Kubo formalism.</p>
-<p>See the <a class="reference internal" href="fix_thermal_conductivity.html"><em>fix thermal/conductivity</em></a>
+or to calculate a thermal conductivity using the Green-Kubo formalism.
+</P>
+<P>See the <A HREF = "fix_thermal_conductivity.html">fix thermal/conductivity</A>
 command for details on how to compute thermal conductivity in an
-alternate way, via the Muller-Plathe method.  See the <a class="reference internal" href="fix_heat.html"><em>fix heat</em></a> command for a way to control the heat added or
-subtracted to a group of atoms.</p>
-<p>The compute takes three arguments which are IDs of other
-<a class="reference internal" href="compute.html"><em>computes</em></a>.  One calculates per-atom kinetic energy
-(<em>ke-ID</em>), one calculates per-atom potential energy (<em>pe-ID)</em>, and the
-third calcualtes per-atom stress (<em>stress-ID</em>).  These should be
+alternate way, via the Muller-Plathe method.  See the <A HREF = "fix_heat.html">fix
+heat</A> command for a way to control the heat added or
+subtracted to a group of atoms.
+</P>
+<P>The compute takes three arguments which are IDs of other
+<A HREF = "compute.html">computes</A>.  One calculates per-atom kinetic energy
+(<I>ke-ID</I>), one calculates per-atom potential energy (<I>pe-ID)</I>, and the
+third calcualtes per-atom stress (<I>stress-ID</I>).  These should be
 defined for the same group used by compute heat/flux, though LAMMPS
-does not check for this.</p>
-<p>The Green-Kubo formulas relate the ensemble average of the
-auto-correlation of the heat flux J to the thermal conductivity kappa:</p>
-<img alt="_images/heat_flux_J.jpg" class="align-center" src="_images/heat_flux_J.jpg" />
-<img alt="_images/heat_flux_k.jpg" class="align-center" src="_images/heat_flux_k.jpg" />
-<p>Ei in the first term of the equation for J is the per-atom energy
-(potential and kinetic).  This is calculated by the computes <em>ke-ID</em>
-and <em>pe-ID</em>.  Si in the second term of the equation for J is the
-per-atom stress tensor calculated by the compute <em>stress-ID</em>.  The
+does not check for this.
+</P>
+<P>The Green-Kubo formulas relate the ensemble average of the
+auto-correlation of the heat flux J to the thermal conductivity kappa:
+</P>
+<CENTER><IMG SRC = "Eqs/heat_flux_J.jpg">
+</CENTER>
+<CENTER><IMG SRC = "Eqs/heat_flux_k.jpg">
+</CENTER>
+<P>Ei in the first term of the equation for J is the per-atom energy
+(potential and kinetic).  This is calculated by the computes <I>ke-ID</I>
+and <I>pe-ID</I>.  Si in the second term of the equation for J is the
+per-atom stress tensor calculated by the compute <I>stress-ID</I>.  The
 tensor multiplies Vi as a 3x3 matrix-vector multiply to yield a
 vector.  Note that as discussed below, the 1/V scaling factor in the
 equation for J is NOT included in the calculation performed by this
 compute; you need to add it for a volume appropriate to the atoms
-included in the calculation.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The <a class="reference internal" href="compute_pe_atom.html"><em>compute pe/atom</em></a> and
-<a class="reference internal" href="compute_stress_atom.html"><em>compute stress/atom</em></a> commands have options
+included in the calculation.
+</P>
+<P>IMPORTANT NOTE: The <A HREF = "compute_pe_atom.html">compute pe/atom</A> and
+<A HREF = "compute_stress_atom.html">compute stress/atom</A> commands have options
 for which terms to include in their calculation (pair, bond, etc).
 The heat flux calculation will thus include exactly the same terms.
-Normally you should use <a class="reference internal" href="compute_stress_atom.html"><em>compute stress/atom virial</em></a> so as not to include a kinetic energy
-term in the heat flux.</p>
-</div>
-<p>This compute calculates 6 quantities and stores them in a 6-component
+Normally you should use <A HREF = "compute_stress_atom.html">compute stress/atom
+virial</A> so as not to include a kinetic energy
+term in the heat flux.
+</P>
+<P>This compute calculates 6 quantities and stores them in a 6-component
 vector.  The first 3 components are the x, y, z components of the full
 heat flux vector, i.e. (Jx, Jy, Jz).  The next 3 components are the x,
 y, z components of just the convective portion of the flux, i.e. the
-first term in the equation for J above.</p>
-<hr class="docutils" />
-<p>The heat flux can be output every so many timesteps (e.g. via the
-<a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command).  Then as a
+first term in the equation for J above.
+</P>
+<HR>
+
+<P>The heat flux can be output every so many timesteps (e.g. via the
+<A HREF = "thermo_style.html">thermo_style custom</A> command).  Then as a
 post-processing operation, an autocorrelation can be performed, its
-integral estimated, and the Green-Kubo formula above evaluated.</p>
-<p>The <a class="reference internal" href="fix_ave_correlate.html"><em>fix ave/correlate</em></a> command can calclate
+integral estimated, and the Green-Kubo formula above evaluated.
+</P>
+<P>The <A HREF = "fix_ave_correlate.html">fix ave/correlate</A> command can calclate
 the autocorrelation.  The trap() function in the
-<a class="reference internal" href="variable.html"><em>variable</em></a> command can calculate the integral.</p>
-<p>An example LAMMPS input script for solid Ar is appended below.  The
-result should be: average conductivity ~0.29 in W/mK.</p>
-<hr class="docutils" />
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global vector of length 6 (total heat flux
+<A HREF = "variable.html">variable</A> command can calculate the integral.
+</P>
+<P>An example LAMMPS input script for solid Ar is appended below.  The
+result should be: average conductivity ~0.29 in W/mK.
+</P>
+<HR>
+
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global vector of length 6 (total heat flux
 vector, followed by convective heat flux vector), which can be
 accessed by indices 1-6.  These values can be used by any command that
-uses global vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The vector values calculated by this compute are &#8220;extensive&#8221;, meaning
+uses global vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The vector values calculated by this compute are "extensive", meaning
 they scale with the number of atoms in the simulation.  They can be
 divided by the appropriate volume to get a flux, which would then be
-an &#8220;intensive&#8221; value, meaning independent of the number of atoms in
-the simulation.  Note that if the compute is &#8220;all&#8221;, then the
+an "intensive" value, meaning independent of the number of atoms in
+the simulation.  Note that if the compute is "all", then the
 appropriate volume to divide by is the simulation box volume.
 However, if a sub-group is used, it should be the volume containing
-those atoms.</p>
-<p>The vector values will be in energy*velocity <a class="reference internal" href="units.html"><em>units</em></a>.  Once
+those atoms.
+</P>
+<P>The vector values will be in energy*velocity <A HREF = "units.html">units</A>.  Once
 divided by a volume the units will be that of flux, namely
-energy/area/time <a class="reference internal" href="units.html"><em>units</em></a></p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_thermal_conductivity.html"><em>fix thermal/conductivity</em></a>,
-<a class="reference internal" href="fix_ave_correlate.html"><em>fix ave/correlate</em></a>,
-<a class="reference internal" href="variable.html"><em>variable</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<div class="highlight-python"><div class="highlight"><pre><span class="c"># Sample LAMMPS input script for thermal conductivity of solid Ar</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>units       real
+energy/area/time <A HREF = "units.html">units</A>
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_thermal_conductivity.html">fix thermal/conductivity</A>,
+<A HREF = "fix_ave_correlate.html">fix ave/correlate</A>,
+<A HREF = "variable.html">variable</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
+
+<PRE># Sample LAMMPS input script for thermal conductivity of solid Ar 
+</PRE>
+<PRE>units       real
 variable    T equal 70
 variable    V equal vol
 variable    dt equal 4.0
 variable    p equal 200     # correlation length
 variable    s equal 10      # sample interval
-variable    d equal $p*$s   # dump interval
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre><span class="c"># convert from LAMMPS real units to SI</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>variable    kB equal 1.3806504e-23    # [J/K] Boltzmann
+variable    d equal $p*$s   # dump interval 
+</PRE>
+<PRE># convert from LAMMPS real units to SI 
+</PRE>
+<PRE>variable    kB equal 1.3806504e-23    # [J/K] Boltzmann
 variable    kCal2J equal 4186.0/6.02214e23
 variable    A2m equal 1.0e-10
 variable    fs2s equal 1.0e-15
-variable    convert equal ${kCal2J}*${kCal2J}/${fs2s}/${A2m}
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre><span class="c"># setup problem</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>dimension    3
+variable    convert equal ${kCal2J}*${kCal2J}/${fs2s}/${A2m} 
+</PRE>
+<PRE># setup problem 
+</PRE>
+<PRE>dimension    3
 boundary     p p p
 lattice      fcc 5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
 region       box block 0 4 0 4 0 4
 create_box   1 box
 create_atoms 1 box
-mass      1 39.948
+mass	     1 39.948
 pair_style   lj/cut 13.0
 pair_coeff   * * 0.2381 3.405
 timestep     ${dt}
-thermo            $d
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre><span class="c"># equilibration and thermalization</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>velocity     all create $T 102486 mom yes rot yes dist gaussian
+thermo	     $d 
+</PRE>
+<PRE># equilibration and thermalization 
+</PRE>
+<PRE>velocity     all create $T 102486 mom yes rot yes dist gaussian
 fix          NVT all nvt temp $T $T 10 drag 0.2
-run          8000
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre><span class="c"># thermal conductivity calculation, switch to NVE if desired</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre><span class="c">#unfix       NVT</span>
-<span class="c">#fix         NVE all nve</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>reset_timestep 0
+run          8000 
+</PRE>
+<PRE># thermal conductivity calculation, switch to NVE if desired 
+</PRE>
+<PRE>#unfix       NVT
+#fix         NVE all nve 
+</PRE>
+<PRE>reset_timestep 0
 compute      myKE all ke/atom
 compute      myPE all pe/atom
 compute      myStress all stress/atom NULL virial
@@ -290,7 +177,7 @@ compute      flux all heat/flux myKE myPE myStress
 variable     Jx equal c_flux[1]/vol
 variable     Jy equal c_flux[2]/vol
 variable     Jz equal c_flux[3]/vol
-fix          JJ all ave/correlate $s $p $d &amp;
+fix          JJ all ave/correlate $s $p $d &
              c_flux[1] c_flux[2] c_flux[3] type auto file J0Jt.dat ave running
 variable     scale equal ${convert}/${kB}/$T/$T/$V*$s*${dt}
 variable     k11 equal trap(f_JJ[3])*${scale}
@@ -300,72 +187,6 @@ thermo_style custom step temp v_Jx v_Jy v_Jz v_k11 v_k22 v_k33
 run          100000
 variable     k equal (v_k11+v_k22+v_k33)/3.0
 variable     ndens equal count(all)/vol
-print        &quot;average conductivity: $k[W/mK] @ $T K, ${ndens} /A^3&quot;
-</pre></div>
-</div>
-</div>
-</div>
-
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\ No newline at end of file
+print        "average conductivity: $k[W/mK] @ $T K, ${ndens} /A^3" 
+</PRE>
+</HTML>
diff --git a/doc/compute_improper_local.html b/doc/compute_improper_local.html
index d331fd9c3e..cdf58f1b6e 100644
--- a/doc/compute_improper_local.html
+++ b/doc/compute_improper_local.html
@@ -1,253 +1,79 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="compute-improper-local-command">
-<span id="index-0"></span><h1>compute improper/local command<a class="headerlink" href="#compute-improper-local-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID improper/local input1 input2 ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>improper/local = style name of this compute command</li>
-<li>one or more keywords may be appended</li>
-<li>keyword = <em>chi</em></li>
-</ul>
-<pre class="literal-block">
-<em>chi</em> = tabulate improper angles
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all improper/local chi
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates properties of individual improper
+
+
+<HR>
+
+<H3>compute improper/local command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID improper/local input1 input2 ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>improper/local = style name of this compute command 
+
+<LI>one or more keywords may be appended 
+
+<LI>keyword = <I>chi</I> 
+
+<PRE>  <I>chi</I> = tabulate improper angles 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all improper/local chi 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates properties of individual improper
 interactions.  The number of datums generated, aggregated across all
 processors, equals the number of impropers in the system, modified by
-the group parameter as explained below.</p>
-<p>The local data stored by this command is generated by looping over all
+the group parameter as explained below.
+</P>
+<P>The local data stored by this command is generated by looping over all
 the atoms owned on a processor and their impropers.  An improper will
 only be included if all 4 atoms in the improper are in the specified
-compute group.</p>
-<p>Note that as atoms migrate from processor to processor, there will be
+compute group.
+</P>
+<P>Note that as atoms migrate from processor to processor, there will be
 no consistent ordering of the entries within the local vector or array
 from one timestep to the next.  The only consistency that is
 guaranteed is that the ordering on a particular timestep will be the
 same for local vectors or arrays generated by other compute commands.
-For example, improper output from the <a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a> command can be combined
-with data from this command and output by the <a class="reference internal" href="dump.html"><em>dump local</em></a>
-command in a consistent way.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a local vector or local array depending on the
+For example, improper output from the <A HREF = "compute_property_local.html">compute
+property/local</A> command can be combined
+with data from this command and output by the <A HREF = "dump.html">dump local</A>
+command in a consistent way.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a local vector or local array depending on the
 number of keywords.  The length of the vector or number of rows in the
 array is the number of impropers.  If a single keyword is specified, a
 local vector is produced.  If two or more keywords are specified, a
 local array is produced where the number of columns = the number of
 keywords.  The vector or array can be accessed by any command that
-uses local values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The output for <em>chi</em> will be in degrees.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dump.html"><em>dump local</em></a>, <a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
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-        var DOCUMENTATION_OPTIONS = {
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-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
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+uses local values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The output for <I>chi</I> will be in degrees.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dump.html">dump local</A>, <A HREF = "compute_property_local.html">compute
+property/local</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_inertia_chunk.html b/doc/compute_inertia_chunk.html
index 1eb41c32f1..9b131c32a0 100644
--- a/doc/compute_inertia_chunk.html
+++ b/doc/compute_inertia_chunk.html
@@ -1,269 +1,93 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="compute-inertia-chunk-command">
-<span id="index-0"></span><h1>compute inertia/chunk command<a class="headerlink" href="#compute-inertia-chunk-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID inertia/chunk chunkID
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>inertia/chunk = style name of this compute command</li>
-<li>chunkID = ID of <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 fluid inertia/chunk molchunk
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the inertia tensor for multiple
-chunks of atoms.</p>
-<p>In LAMMPS, chunks are collections of atoms defined by a <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command, which assigns each atom
+
+
+<HR>
+
+<H3>compute inertia/chunk command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID inertia/chunk chunkID 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>inertia/chunk = style name of this compute command
+<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 fluid inertia/chunk molchunk 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the inertia tensor for multiple
+chunks of atoms. 
+</P>
+<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
 as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> doc page and &#8220;<a class="reference internal" href="Section_howto.html#howto-23"><span>Section_howto 23</span></a> for details of how chunks can be
+molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
+23</A> for details of how chunks can be
 defined and examples of how they can be used to measure properties of
-a system.</p>
-<p>This compute calculates the 6 components of the symmetric intertia
+a system.
+</P>
+<P>This compute calculates the 6 components of the symmetric intertia
 tensor for each chunk, ordered Ixx,Iyy,Izz,Ixy,Iyz,Ixz.  The
 calculation includes all effects due to atoms passing thru periodic
-boundaries.</p>
-<p>Note that only atoms in the specified group contribute to the
-calculation.  The <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command
+boundaries.
+</P>
+<P>Note that only atoms in the specified group contribute to the
+calculation.  The <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command
 defines its own group; atoms will have a chunk ID = 0 if they are not
 in that group, signifying they are not assigned to a chunk, and will
 thus also not contribute to this calculation.  You can specify the
-&#8220;all&#8221; group for this command if you simply want to include atoms with
-non-zero chunk IDs.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The coordinates of an atom contribute to the chunk&#8217;s
-inertia tensor in &#8220;unwrapped&#8221; form, by using the image flags
-associated with each atom.  See the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command
-for a discussion of &#8220;unwrapped&#8221; coordinates.  See the Atoms section of
-the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command for a discussion of image flags
+"all" group for this command if you simply want to include atoms with
+non-zero chunk IDs.
+</P>
+<P>IMPORTANT NOTE: The coordinates of an atom contribute to the chunk's
+inertia tensor in "unwrapped" form, by using the image flags
+associated with each atom.  See the <A HREF = "dump.html">dump custom</A> command
+for a discussion of "unwrapped" coordinates.  See the Atoms section of
+the <A HREF = "read_data.html">read_data</A> command for a discussion of image flags
 and how they are set for each atom.  You can reset the image flags
-(e.g. to 0) before invoking this compute by using the <a class="reference internal" href="set.html"><em>set image</em></a> command.</p>
-</div>
-<p>The simplest way to output the results of the compute inertia/chunk
-calculation to a file is to use the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>
-command, for example:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute cc1 all chunk/atom molecule
+(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
+image</A> command.
+</P>
+<P>The simplest way to output the results of the compute inertia/chunk
+calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
+command, for example:
+</P>
+<PRE>compute cc1 all chunk/atom molecule
 compute myChunk all inertia/chunk cc1
-fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector
-</pre></div>
-</div>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global array where the number of rows = the
-number of chunks <em>Nchunk</em> as calculated by the specified <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.  The number of columns =
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
+</PRE>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global array where the number of rows = the
+number of chunks <I>Nchunk</I> as calculated by the specified <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command.  The number of columns =
 6 for the 6 components of the inertia tensor for each chunk, ordered
 as listed above.  These values can be accessed by any command that
-uses global array values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The array values are &#8220;intensive&#8221;.  The array values will be in
-mass*distance^2 <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="variable.html"><em>variable inertia() function</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
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+uses global array values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
+15</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The array values are "intensive".  The array values will be in
+mass*distance^2 <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "variable.html">variable inertia() function</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_ke.html b/doc/compute_ke.html
index 2791c98109..90497bec8d 100644
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+++ b/doc/compute_ke.html
@@ -1,245 +1,64 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="compute-ke-command">
-<span id="index-0"></span><h1>compute ke command<a class="headerlink" href="#compute-ke-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID ke
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>ke = style name of this compute command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all ke
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the translational kinetic energy
-of a group of particles.</p>
-<p>The kinetic energy of each particle is computed as 1/2 m v^2, where m
-and v are the mass and velocity of the particle.</p>
-<p>There is a subtle difference between the quantity calculated by this
-compute and the kinetic energy calculated by the <em>ke</em> or <em>etotal</em>
+
+
+<HR>
+
+<H3>compute ke command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID ke 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>ke = style name of this compute command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all ke 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the translational kinetic energy
+of a group of particles.
+</P>
+<P>The kinetic energy of each particle is computed as 1/2 m v^2, where m
+and v are the mass and velocity of the particle.
+</P>
+<P>There is a subtle difference between the quantity calculated by this
+compute and the kinetic energy calculated by the <I>ke</I> or <I>etotal</I>
 keyword used in thermodynamic output, as specified by the
-<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command.  For this compute, kinetic
-energy is &#8220;translational&#8221; kinetic energy, calculated by the simple
-formula above.  For thermodynamic output, the <em>ke</em> keyword infers
+<A HREF = "thermo_style.html">thermo_style</A> command.  For this compute, kinetic
+energy is "translational" kinetic energy, calculated by the simple
+formula above.  For thermodynamic output, the <I>ke</I> keyword infers
 kinetic energy from the temperature of the system with 1/2 Kb T of
 energy for each degree of freedom.  For the default temperature
-computation via the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> command, these
+computation via the <A HREF = "compute_temp.html">compute temp</A> command, these
 are the same.  But different computes that calculate temperature can
 subtract out different non-thermal components of velocity and/or
-include different degrees of freedom (translational, rotational, etc).</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar (the summed KE).  This value
+include different degrees of freedom (translational, rotational, etc).
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the summed KE).  This value
 can be used by any command that uses a global scalar value from a
-compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a>
-for an overview of LAMMPS output options.</p>
-<p>The scalar value calculated by this compute is &#8220;extensive&#8221;.  The
-scalar value will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_erotate_sphere.html"><em>compute erotate/sphere</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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-          </div>
-          <footer>
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+compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A>
+for an overview of LAMMPS output options.
+</P>
+<P>The scalar value calculated by this compute is "extensive".  The
+scalar value will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_erotate_sphere.html">compute erotate/sphere</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_ke_atom.html b/doc/compute_ke_atom.html
index b5bfb3bfb7..fdf97f197a 100644
--- a/doc/compute_ke_atom.html
+++ b/doc/compute_ke_atom.html
@@ -1,234 +1,53 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="compute-ke-atom-command">
-<span id="index-0"></span><h1>compute ke/atom command<a class="headerlink" href="#compute-ke-atom-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID ke/atom
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>ke/atom = style name of this compute command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all ke/atom
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the per-atom translational
-kinetic energy for each atom in a group.</p>
-<p>The kinetic energy is simply 1/2 m v^2, where m is the mass and v is
-the velocity of each atom.</p>
-<p>The value of the kinetic energy will be 0.0 for atoms not in the
-specified compute group.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a per-atom vector, which can be accessed by
+
+
+<HR>
+
+<H3>compute ke/atom command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID ke/atom 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>ke/atom = style name of this compute command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all ke/atom 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the per-atom translational
+kinetic energy for each atom in a group.
+</P>
+<P>The kinetic energy is simply 1/2 m v^2, where m is the mass and v is
+the velocity of each atom.
+</P>
+<P>The value of the kinetic energy will be 0.0 for atoms not in the
+specified compute group.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a per-atom vector, which can be accessed by
 any command that uses per-atom values from a compute as input.  See
-<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
-LAMMPS output options.</p>
-<p>The per-atom vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dump.html"><em>dump custom</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
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+<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
+LAMMPS output options.
+</P>
+<P>The per-atom vector values will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dump.html">dump custom</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_ke_atom_eff.html b/doc/compute_ke_atom_eff.html
index 971e55c519..d305890bba 100644
--- a/doc/compute_ke_atom_eff.html
+++ b/doc/compute_ke_atom_eff.html
@@ -1,261 +1,82 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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-            
-  <div class="section" id="compute-ke-atom-eff-command">
-<span id="index-0"></span><h1>compute ke/atom/eff command<a class="headerlink" href="#compute-ke-atom-eff-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID ke/atom/eff
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>ke/atom/eff = style name of this compute command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all ke/atom/eff
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the per-atom translational
+
+
+<HR>
+
+<H3>compute ke/atom/eff command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID ke/atom/eff 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>ke/atom/eff = style name of this compute command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all ke/atom/eff 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the per-atom translational
 (nuclei and electrons) and radial kinetic energy (electron only) in a
 group.  The particles are assumed to be nuclei and electrons modeled
-with the <a class="reference internal" href="pair_eff.html"><em>electronic force field</em></a>.</p>
-<p>The kinetic energy for each nucleus is computed as 1/2 m v^2, where m
+with the <A HREF = "pair_eff.html">electronic force field</A>.
+</P>
+<P>The kinetic energy for each nucleus is computed as 1/2 m v^2, where m
 corresponds to the corresponding nuclear mass, and the kinetic energy
 for each electron is computed as 1/2 (me v^2 + 3/4 me s^2), where me
 and v correspond to the mass and translational velocity of each
-electron, and s to its radial velocity, respectively.</p>
-<p>There is a subtle difference between the quantity calculated by this
-compute and the kinetic energy calculated by the <em>ke</em> or <em>etotal</em>
+electron, and s to its radial velocity, respectively.
+</P>
+<P>There is a subtle difference between the quantity calculated by this
+compute and the kinetic energy calculated by the <I>ke</I> or <I>etotal</I>
 keyword used in thermodynamic output, as specified by the
-<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command. For this compute, kinetic
-energy is &#8220;translational&#8221; plus electronic &#8220;radial&#8221; kinetic energy,
+<A HREF = "thermo_style.html">thermo_style</A> command. For this compute, kinetic
+energy is "translational" plus electronic "radial" kinetic energy,
 calculated by the simple formula above. For thermodynamic output, the
-<em>ke</em> keyword infers kinetic energy from the temperature of the system
+<I>ke</I> keyword infers kinetic energy from the temperature of the system
 with 1/2 Kb T of energy for each (nuclear-only) degree of freedom in
-eFF.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The temperature in eFF should be monitored via the
-<a class="reference internal" href="compute_temp_eff.html"><em>compute temp/eff</em></a> command, which can be printed
+eFF.
+</P>
+<P>IMPORTANT NOTE: The temperature in eFF should be monitored via the
+<A HREF = "compute_temp_eff.html">compute temp/eff</A> command, which can be printed
 with thermodynamic output by using the
-<a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a> command, as shown in the following
-example:</p>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>compute         effTemp all temp/eff
-thermo_style    custom step etotal pe ke temp press
-thermo_modify   temp effTemp
-</pre></div>
-</div>
-<p>The value of the kinetic energy will be 0.0 for atoms (nuclei or
-electrons) not in the specified compute group.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a scalar quantity for each atom, which can be
+<A HREF = "thermo_modify.html">thermo_modify</A> command, as shown in the following
+example:
+</P>
+<PRE>compute         effTemp all temp/eff
+thermo_style    custom step etotal pe ke temp press 
+thermo_modify   temp effTemp 
+</PRE>
+<P>The value of the kinetic energy will be 0.0 for atoms (nuclei or
+electrons) not in the specified compute group.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a scalar quantity for each atom, which can be
 accessed by any command that uses per-atom computes as input.  See
-<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
-LAMMPS output options.</p>
-<p>The per-atom vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This compute is part of the USER-EFF package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dump.html"><em>dump custom</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
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+<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
+LAMMPS output options.
+</P>
+<P>The per-atom vector values will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This compute is part of the USER-EFF package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dump.html">dump custom</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_ke_eff.html b/doc/compute_ke_eff.html
index a8f05d59ba..7c476b9aa6 100644
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+++ b/doc/compute_ke_eff.html
@@ -1,257 +1,83 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="compute-ke-eff-command">
-<span id="index-0"></span><h1>compute ke/eff command<a class="headerlink" href="#compute-ke-eff-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID ke/eff
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>ke/eff = style name of this compute command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all ke/eff
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the kinetic energy of motion of a
+
+
+<HR>
+
+<H3>compute ke/eff command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID ke/eff 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>ke/eff = style name of this compute command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all ke/eff 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the kinetic energy of motion of a
 group of eFF particles (nuclei and electrons), as modeled with the
-<a class="reference internal" href="pair_eff.html"><em>electronic force field</em></a>.</p>
-<p>The kinetic energy for each nucleus is computed as 1/2 m v^2 and the
+<A HREF = "pair_eff.html">electronic force field</A>.
+</P>
+<P>The kinetic energy for each nucleus is computed as 1/2 m v^2 and the
 kinetic energy for each electron is computed as 1/2(me v^2 + 3/4 me
 s^2), where m corresponds to the nuclear mass, me to the electron
 mass, v to the translational velocity of each particle, and s to the
-radial velocity of the electron, respectively.</p>
-<p>There is a subtle difference between the quantity calculated by this
-compute and the kinetic energy calculated by the <em>ke</em> or <em>etotal</em>
+radial velocity of the electron, respectively.
+</P>
+<P>There is a subtle difference between the quantity calculated by this
+compute and the kinetic energy calculated by the <I>ke</I> or <I>etotal</I>
 keyword used in thermodynamic output, as specified by the
-<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command.  For this compute, kinetic
-energy is &#8220;translational&#8221; and &#8220;radial&#8221; (only for electrons) kinetic
+<A HREF = "thermo_style.html">thermo_style</A> command.  For this compute, kinetic
+energy is "translational" and "radial" (only for electrons) kinetic
 energy, calculated by the simple formula above.  For thermodynamic
-output, the <em>ke</em> keyword infers kinetic energy from the temperature of
+output, the <I>ke</I> keyword infers kinetic energy from the temperature of
 the system with 1/2 Kb T of energy for each degree of freedom.  For
-the eFF temperature computation via the <a class="reference internal" href="compute_temp_eff.html"><em>compute temp_eff</em></a> command, these are the same.  But
+the eFF temperature computation via the <A HREF = "compute_temp_eff.html">compute
+temp_eff</A> command, these are the same.  But
 different computes that calculate temperature can subtract out
 different non-thermal components of velocity and/or include other
-degrees of freedom.</p>
-<p>IMPRORTANT NOTE: The temperature in eFF models should be monitored via
-the <a class="reference internal" href="compute_temp_eff.html"><em>compute temp/eff</em></a> command, which can be
+degrees of freedom.
+</P>
+<P>IMPRORTANT NOTE: The temperature in eFF models should be monitored via
+the <A HREF = "compute_temp_eff.html">compute temp/eff</A> command, which can be
 printed with thermodynamic output by using the
-<a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a> command, as shown in the following
-example:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute         effTemp all temp/eff
-thermo_style    custom step etotal pe ke temp press
-thermo_modify   temp effTemp
-</pre></div>
-</div>
-<p>See <a class="reference internal" href="compute_temp_eff.html"><em>compute temp/eff</em></a>.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar (the KE).  This value can be
+<A HREF = "thermo_modify.html">thermo_modify</A> command, as shown in the following
+example:
+</P>
+<PRE>compute         effTemp all temp/eff
+thermo_style    custom step etotal pe ke temp press 
+thermo_modify   temp effTemp 
+</PRE>
+<P>See <A HREF = "compute_temp_eff.html">compute temp/eff</A>.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the KE).  This value can be
 used by any command that uses a global scalar value from a compute as
-input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an
-overview of LAMMPS output options.</p>
-<p>The scalar value calculated by this compute is &#8220;extensive&#8221;.  The
-scalar value will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This compute is part of the USER-EFF package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p><strong>Related commands:</strong> none</p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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+input.  See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an
+overview of LAMMPS output options.
+</P>
+<P>The scalar value calculated by this compute is "extensive".  The
+scalar value will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This compute is part of the USER-EFF package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_ke_rigid.html b/doc/compute_ke_rigid.html
index cb45568548..485cf37fa3 100644
--- a/doc/compute_ke_rigid.html
+++ b/doc/compute_ke_rigid.html
@@ -1,240 +1,65 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-  <div class="section" id="compute-ke-rigid-command">
-<span id="index-0"></span><h1>compute ke/rigid command<a class="headerlink" href="#compute-ke-rigid-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID ke/rigid fix-ID
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>ke = style name of this compute command</li>
-<li>fix-ID = ID of rigid body fix</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all ke/rigid myRigid
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the translational kinetic energy
-of a collection of rigid bodies, as defined by one of the <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> command variants.</p>
-<p>The kinetic energy of each rigid body is computed as 1/2 M Vcm^2,
+
+
+<HR>
+
+<H3>compute ke/rigid command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID ke/rigid fix-ID 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>ke = style name of this compute command
+<LI>fix-ID = ID of rigid body fix 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all ke/rigid myRigid 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the translational kinetic energy
+of a collection of rigid bodies, as defined by one of the <A HREF = "fix_rigid.html">fix
+rigid</A> command variants.
+</P>
+<P>The kinetic energy of each rigid body is computed as 1/2 M Vcm^2,
 where M is the total mass of the rigid body, and Vcm is its
-center-of-mass velocity.</p>
-<p>The <em>fix-ID</em> should be the ID of one of the <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>
+center-of-mass velocity.
+</P>
+<P>The <I>fix-ID</I> should be the ID of one of the <A HREF = "fix_rigid.html">fix rigid</A>
 commands which defines the rigid bodies.  The group specified in the
 compute command is ignored.  The kinetic energy of all the rigid
 bodies defined by the fix rigid command in included in the
-calculation.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar (the summed KE of all the
+calculation.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the summed KE of all the
 rigid bodies).  This value can be used by any command that uses a
-global scalar value from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The scalar value calculated by this compute is &#8220;extensive&#8221;.  The
-scalar value will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This compute is part of the RIGID package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_erotate_rigid.html"><em>compute erotate/rigid</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
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-
-</footer>
-
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
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-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
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\ No newline at end of file
+global scalar value from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
+15</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The scalar value calculated by this compute is "extensive".  The
+scalar value will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This compute is part of the RIGID package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_erotate_rigid.html">compute erotate/rigid</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_meso_e_atom.html b/doc/compute_meso_e_atom.html
index 405fc6b65f..3350eb3000 100644
--- a/doc/compute_meso_e_atom.html
+++ b/doc/compute_meso_e_atom.html
@@ -1,237 +1,61 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-              <ul>
-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-            
-  <div class="section" id="compute-meso-e-atom-command">
-<span id="index-0"></span><h1>compute meso_e/atom command<a class="headerlink" href="#compute-meso-e-atom-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID meso_e/atom
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>meso_e/atom = style name of this compute command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all meso_e/atom
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the per-atom internal energy
-for each atom in a group.</p>
-<p>The internal energy is the energy associated with the internal degrees
+
+
+<HR>
+
+<H3>compute meso_e/atom command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID meso_e/atom 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>meso_e/atom = style name of this compute command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all meso_e/atom 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the per-atom internal energy
+for each atom in a group.
+</P>
+<P>The internal energy is the energy associated with the internal degrees
 of freedom of a mesoscopic particles, e.g. a Smooth-Particle
-Hydrodynamics particle.</p>
-<p>See <a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</a> to using SPH in
-LAMMPS.</p>
-<p>The value of the internal energy will be 0.0 for atoms not in the
-specified compute group.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a per-atom vector, which can be accessed by
+Hydrodynamics particle.
+</P>
+<P>See <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</A> to using SPH in
+LAMMPS.
+</P>
+<P>The value of the internal energy will be 0.0 for atoms not in the
+specified compute group.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a per-atom vector, which can be accessed by
 any command that uses per-atom values from a compute as input.  See
-<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
-LAMMPS output options.</p>
-<p>The per-atom vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This compute is part of the USER-SPH package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dump.html"><em>dump custom</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
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-
-  <hr/>
-
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\ No newline at end of file
+<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
+LAMMPS output options.
+</P>
+<P>The per-atom vector values will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This compute is part of the USER-SPH package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dump.html">dump custom</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_meso_rho_atom.html b/doc/compute_meso_rho_atom.html
index 7afe72af79..790e2f9005 100644
--- a/doc/compute_meso_rho_atom.html
+++ b/doc/compute_meso_rho_atom.html
@@ -1,237 +1,61 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-            
-  <div class="section" id="compute-meso-rho-atom-command">
-<span id="index-0"></span><h1>compute meso_rho/atom command<a class="headerlink" href="#compute-meso-rho-atom-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID meso_rho/atom
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>meso_rho/atom = style name of this compute command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all meso_rho/atom
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the per-atom mesoscopic density
-for each atom in a group.</p>
-<p>The mesoscopic density is the mass density of a mesoscopic particle,
-calculated by kernel function interpolation using &#8220;pair style
-sph/rhosum&#8221;.</p>
-<p>See <a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</a> to using SPH in
-LAMMPS.</p>
-<p>The value of the mesoscopic density will be 0.0 for atoms not in the
-specified compute group.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a per-atom vector, which can be accessed by
+
+
+<HR>
+
+<H3>compute meso_rho/atom command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID meso_rho/atom 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>meso_rho/atom = style name of this compute command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all meso_rho/atom 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the per-atom mesoscopic density
+for each atom in a group.
+</P>
+<P>The mesoscopic density is the mass density of a mesoscopic particle,
+calculated by kernel function interpolation using "pair style
+sph/rhosum".
+</P>
+<P>See <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</A> to using SPH in
+LAMMPS.
+</P>
+<P>The value of the mesoscopic density will be 0.0 for atoms not in the
+specified compute group.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a per-atom vector, which can be accessed by
 any command that uses per-atom values from a compute as input.  See
-<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
-LAMMPS output options.</p>
-<p>The per-atom vector values will be in mass/volume <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This compute is part of the USER-SPH package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dump.html"><em>dump custom</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
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-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
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-  
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-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
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\ No newline at end of file
+<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
+LAMMPS output options.
+</P>
+<P>The per-atom vector values will be in mass/volume <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This compute is part of the USER-SPH package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dump.html">dump custom</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_meso_t_atom.html b/doc/compute_meso_t_atom.html
index eb4209d5e7..39b21ccff9 100644
--- a/doc/compute_meso_t_atom.html
+++ b/doc/compute_meso_t_atom.html
@@ -1,238 +1,63 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-            
-  <div class="section" id="compute-meso-t-atom-command">
-<span id="index-0"></span><h1>compute meso_t/atom command<a class="headerlink" href="#compute-meso-t-atom-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID meso_t/atom
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>meso_t/atom = style name of this compute command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all meso_t/atom
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the per-atom internal temperature
-for each atom in a group.</p>
-<p>The internal temperature is the ratio of internal energy over the heat
+
+
+<HR>
+
+<H3>compute meso_t/atom command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID meso_t/atom 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>meso_t/atom = style name of this compute command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all meso_t/atom 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the per-atom internal temperature
+for each atom in a group.
+</P>
+<P>The internal temperature is the ratio of internal energy over the heat
 capacity associated with the internal degrees of freedom of a mesoscopic
-particles, e.g. a Smooth-Particle Hydrodynamics particle.</p>
-<p>T_*int* = E_*int* / C_*V, int*</p>
-<p>See <a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</a> to using SPH in
-LAMMPS.</p>
-<p>The value of the internal energy will be 0.0 for atoms not in the
-specified compute group.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a per-atom vector, which can be accessed by
+particles, e.g. a Smooth-Particle Hydrodynamics particle.
+</P>
+<P>T_<I>int</I> = E_<I>int</I> / C_<I>V, int</I>
+</P>
+<P>See <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</A> to using SPH in
+LAMMPS.
+</P>
+<P>The value of the internal energy will be 0.0 for atoms not in the
+specified compute group.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a per-atom vector, which can be accessed by
 any command that uses per-atom values from a compute as input.  See
-<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
-LAMMPS output options.</p>
-<p>The per-atom vector values will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This compute is part of the USER-SPH package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dump.html"><em>dump custom</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
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-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
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\ No newline at end of file
+<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
+LAMMPS output options.
+</P>
+<P>The per-atom vector values will be in temperature <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This compute is part of the USER-SPH package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dump.html">dump custom</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_modify.html b/doc/compute_modify.html
index bae366645a..4536ee76bc 100644
--- a/doc/compute_modify.html
+++ b/doc/compute_modify.html
@@ -1,258 +1,80 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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-    <li>compute_modify command</li>
-      <li class="wy-breadcrumbs-aside">
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-            <a href="Section_commands.html#comm">Commands</a>
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-  <hr/>
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-</div>
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="compute-modify-command">
-<span id="index-0"></span><h1>compute_modify command<a class="headerlink" href="#compute-modify-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute_modify compute-ID keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>compute-ID = ID of the compute to modify</li>
-<li>one or more keyword/value pairs may be listed</li>
-<li>keyword = <em>extra</em> or <em>dynamic</em></li>
-</ul>
-<pre class="literal-block">
-<em>extra</em> value = N
+
+
+<HR>
+
+<H3>compute_modify command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute_modify compute-ID keyword value ... 
+</PRE>
+<UL><LI>compute-ID = ID of the compute to modify 
+
+<LI>one or more keyword/value pairs may be listed 
+
+<LI>keyword = <I>extra</I> or <I>dynamic</I> 
+
+<PRE>  <I>extra</I> value = N
     N = # of extra degrees of freedom to subtract
-  <em>dynamic</em> value = <em>yes</em> or <em>no</em>
+  <I>dynamic</I> value = <I>yes</I> or <I>no</I>
     yes/no = do or do not recompute the number of atoms contributing to the temperature
-  <em>thermo</em> value = <em>yes</em> or <em>no</em>
-    yes/no = do or do not add contributions from fixes to the potential energy
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute_modify myTemp extra 0
-compute_modify newtemp dynamic yes extra 600
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Modify one or more parameters of a previously defined compute.  Not
-all compute styles support all parameters.</p>
-<p>The <em>extra</em> keyword refers to how many degrees-of-freedom are
+  <I>thermo</I> value = <I>yes</I> or <I>no</I>
+    yes/no = do or do not add contributions from fixes to the potential energy 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute_modify myTemp extra 0
+compute_modify newtemp dynamic yes extra 600 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Modify one or more parameters of a previously defined compute.  Not
+all compute styles support all parameters.
+</P>
+<P>The <I>extra</I> keyword refers to how many degrees-of-freedom are
 subtracted (typically from 3N) as a normalizing factor in a
 temperature computation.  Only computes that compute a temperature use
-this option.  The default is 2 or 3 for <a class="reference internal" href="dimension.html"><em>2d or 3d systems</em></a> which is a correction factor for an ensemble
+this option.  The default is 2 or 3 for <A HREF = "dimension.html">2d or 3d
+systems</A> which is a correction factor for an ensemble
 of velocities with zero total linear momentum.  You can use a negative
-number for the <em>extra</em> parameter if you need to add
-degrees-of-freedom.  See the <a class="reference internal" href="compute_temp_asphere.html"><em>compute temp/asphere</em></a> command for an example.</p>
-<p>The <em>dynamic</em> keyword determines whether the number of atoms N in the
+number for the <I>extra</I> parameter if you need to add
+degrees-of-freedom.  See the <A HREF = "compute_temp_asphere.html">compute
+temp/asphere</A> command for an example.
+</P>
+<P>The <I>dynamic</I> keyword determines whether the number of atoms N in the
 compute group is re-computed each time a temperature is computed.
 Only compute styles that compute a temperature use this option.  By
 default, N is assumed to be constant.  If you are adding atoms to the
-system (see the <a class="reference internal" href="fix_pour.html"><em>fix pour</em></a> or <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a> commands) or expect atoms to be lost
+system (see the <A HREF = "fix_pour.html">fix pour</A> or <A HREF = "fix_deposit.html">fix
+deposit</A> commands) or expect atoms to be lost
 (e.g. due to evaporation), then this option should be used to insure
-the temperature is correctly normalized.</p>
-<p>The <em>thermo</em> keyword determines whether the potential energy
-contribution calculated by some <a class="reference internal" href="fix.html"><em>fixes</em></a> is added to the
+the temperature is correctly normalized.
+</P>
+<P>The <I>thermo</I> keyword determines whether the potential energy
+contribution calculated by some <A HREF = "fix.html">fixes</A> is added to the
 potential energy calculated by the compute.  Currently, only the
-compute of style <em>pe</em> uses this option.  See the doc pages for
-<a class="reference internal" href="fix.html"><em>individual fixes</em></a> for details.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute.html"><em>compute</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are extra = 2 or 3 for 2d or 3d systems and
-dynamic = no.  Thermo is <em>yes</em> if the compute of style <em>pe</em> was
-defined with no extra keywords; otherwise it is <em>no</em>.</p>
-</div>
-</div>
-
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+compute of style <I>pe</I> uses this option.  See the doc pages for
+<A HREF = "fix.html">individual fixes</A> for details.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute.html">compute</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are extra = 2 or 3 for 2d or 3d systems and
+dynamic = no.  Thermo is <I>yes</I> if the compute of style <I>pe</I> was
+defined with no extra keywords; otherwise it is <I>no</I>.
+</P>
+</HTML>
diff --git a/doc/compute_msd.html b/doc/compute_msd.html
index bf54bf25a5..137e89cb60 100644
--- a/doc/compute_msd.html
+++ b/doc/compute_msd.html
@@ -1,273 +1,99 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
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-            
-  <div class="section" id="compute-msd-command">
-<span id="index-0"></span><h1>compute msd command<a class="headerlink" href="#compute-msd-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID msd keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>msd = style name of this compute command</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>com</em></li>
-</ul>
-<pre class="literal-block">
-<em>com</em> value = <em>yes</em> or <em>no</em>
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all msd
-compute 1 upper msd com yes
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the mean-squared displacement
+
+
+<HR>
+
+<H3>compute msd command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID msd keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>msd = style name of this compute command 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>com</I> 
+
+<PRE>  <I>com</I> value = <I>yes</I> or <I>no</I> 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all msd
+compute 1 upper msd com yes 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the mean-squared displacement
 (MSD) of the group of atoms, including all effects due to atoms
 passing thru periodic boundaries.  For computation of the non-Gaussian
-parameter of mean-squared displacement, see the <a class="reference internal" href="compute_msd_nongauss.html"><em>compute msd/nongauss</em></a> command.</p>
-<p>A vector of four quantites is calculated by this compute.  The first 3
+parameter of mean-squared displacement, see the <A HREF = "compute_msd_nongauss.html">compute
+msd/nongauss</A> command.
+</P>
+<P>A vector of four quantites is calculated by this compute.  The first 3
 elements of the vector are the squared dx,dy,dz displacements, summed
 and averaged over atoms in the group.  The 4th element is the total
 squared displacement, i.e. (dx*dx + dy*dy + dz*dz), summed and
-averaged over atoms in the group.</p>
-<p>The slope of the mean-squared displacement (MSD) versus time is
-proportional to the diffusion coefficient of the diffusing atoms.</p>
-<p>The displacement of an atom is from its original position at the time
+averaged over atoms in the group.
+</P>
+<P>The slope of the mean-squared displacement (MSD) versus time is
+proportional to the diffusion coefficient of the diffusing atoms.
+</P>
+<P>The displacement of an atom is from its original position at the time
 the compute command was issued.  The value of the displacement will be
-0.0 for atoms not in the specified compute group.</p>
-<p>If the <em>com</em> option is set to <em>yes</em> then the effect of any drift in
+0.0 for atoms not in the specified compute group.
+</P>
+<P>If the <I>com</I> option is set to <I>yes</I> then the effect of any drift in
 the center-of-mass of the group of atoms is subtracted out before xhe
-displacment of each atom is calcluated.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Initial coordinates are stored in &#8220;unwrapped&#8221; form, by
-using the image flags associated with each atom.  See the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command for a discussion of &#8220;unwrapped&#8221; coordinates.
-See the Atoms section of the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command for a
+displacment of each atom is calcluated.
+</P>
+<P>IMPORTANT NOTE: Initial coordinates are stored in "unwrapped" form, by
+using the image flags associated with each atom.  See the <A HREF = "dump.html">dump
+custom</A> command for a discussion of "unwrapped" coordinates.
+See the Atoms section of the <A HREF = "read_data.html">read_data</A> command for a
 discussion of image flags and how they are set for each atom.  You can
 reset the image flags (e.g. to 0) before invoking this compute by
-using the <a class="reference internal" href="set.html"><em>set image</em></a> command.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you want the quantities calculated by this compute
-to be continuous when running from a <a class="reference internal" href="read_restart.html"><em>restart file</em></a>,
+using the <A HREF = "set.html">set image</A> command.
+</P>
+<P>IMPORTANT NOTE: If you want the quantities calculated by this compute
+to be continuous when running from a <A HREF = "read_restart.html">restart file</A>,
 then you should use the same ID for this compute, as in the original
 run.  This is so that the fix this compute creates to store per-atom
 quantities will also have the same ID, and thus be initialized
-correctly with time=0 atom coordinates from the restart file.</p>
-</div>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global vector of length 4, which can be
+correctly with time=0 atom coordinates from the restart file.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global vector of length 4, which can be
 accessed by indices 1-4 by any command that uses global vector values
-from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The vector values are &#8220;intensive&#8221;.  The vector values will be in
-distance^2 <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_msd_nongauss.html"><em>compute msd/nongauss</em></a>, <a class="reference internal" href="compute_displace_atom.html"><em>compute displace_atom</em></a>, <a class="reference internal" href="fix_store_state.html"><em>fix store/state</em></a>, <a class="reference internal" href="compute_msd_chunk.html"><em>compute msd/chunk</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option default is com = no.</p>
-</div>
-</div>
-
-
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-          </div>
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+from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The vector values are "intensive".  The vector values will be in
+distance^2 <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_msd_nongauss.html">compute msd/nongauss</A>, <A HREF = "compute_displace_atom.html">compute
+displace_atom</A>, <A HREF = "fix_store_state.html">fix
+store/state</A>, <A HREF = "compute_msd_chunk.html">compute
+msd/chunk</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option default is com = no.
+</P>
+</HTML>
diff --git a/doc/compute_msd_chunk.html b/doc/compute_msd_chunk.html
index ef8252b80f..e6ef5bc252 100644
--- a/doc/compute_msd_chunk.html
+++ b/doc/compute_msd_chunk.html
@@ -1,304 +1,125 @@
+<HTML>
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-            
-  <div class="section" id="compute-msd-chunk-command">
-<span id="index-0"></span><h1>compute msd/chunk command<a class="headerlink" href="#compute-msd-chunk-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID msd/chunk chunkID
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>msd/chunk = style name of this compute command</li>
-<li>chunkID = ID of <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all msd/chunk molchunk
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the mean-squared displacement
-(MSD) for multiple chunks of atoms.</p>
-<p>In LAMMPS, chunks are collections of atoms defined by a <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command, which assigns each atom
+
+
+<HR>
+
+<H3>compute msd/chunk command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID msd/chunk chunkID 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>msd/chunk = style name of this compute command
+<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all msd/chunk molchunk 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the mean-squared displacement
+(MSD) for multiple chunks of atoms.
+</P>
+<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
 as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> doc page and &#8220;<a class="reference internal" href="Section_howto.html#howto-23"><span>Section_howto 23</span></a> for details of how chunks can be
+molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
+23</A> for details of how chunks can be
 defined and examples of how they can be used to measure properties of
-a system.</p>
-<p>Four quantites are calculated by this compute for each chunk.  The
+a system.
+</P>
+<P>Four quantites are calculated by this compute for each chunk.  The
 first 3 quantities are the squared dx,dy,dz displacements of the
 center-of-mass.  The 4th component is the total squared displacement,
 i.e. (dx*dx + dy*dy + dz*dz) of the center-of-mass.  These
 calculations include all effects due to atoms passing thru periodic
-boundaries.</p>
-<p>Note that only atoms in the specified group contribute to the
-calculation.  The <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command
+boundaries.
+</P>
+<P>Note that only atoms in the specified group contribute to the
+calculation.  The <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command
 defines its own group; atoms will have a chunk ID = 0 if they are not
 in that group, signifying they are not assigned to a chunk, and will
 thus also not contribute to this calculation.  You can specify the
-&#8220;all&#8221; group for this command if you simply want to include atoms with
-non-zero chunk IDs.</p>
-<p>The slope of the mean-squared displacement (MSD) versus time is
-proportional to the diffusion coefficient of the diffusing chunks.</p>
-<p>The displacement of the center-of-mass of the chunk is from its
+"all" group for this command if you simply want to include atoms with
+non-zero chunk IDs.
+</P>
+<P>The slope of the mean-squared displacement (MSD) versus time is
+proportional to the diffusion coefficient of the diffusing chunks.
+</P>
+<P>The displacement of the center-of-mass of the chunk is from its
 original center-of-mass position, calculated on the timestep this
-compute command was first invoked.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The number of chunks <em>Nchunk</em> calculated by the
-<a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command must remain
+compute command was first invoked.
+</P>
+<P>IMPORTANT NOTE: The number of chunks <I>Nchunk</I> calculated by the
+<A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command must remain
 constant each time this compute is invoked, so that the displacement
 for each chunk from its original position can be computed
-consistently.  If <em>Nchunk</em> does not remain constant, an error will be
-generated.  If needed, you can enforce a constant <em>Nchunk</em> by using
-the <em>nchunk once</em> or <em>ids once</em> options when specifying the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">This compute stores the original position (of the
+consistently.  If <I>Nchunk</I> does not remain constant, an error will be
+generated.  If needed, you can enforce a constant <I>Nchunk</I> by using
+the <I>nchunk once</I> or <I>ids once</I> options when specifying the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command.
+</P>
+<P>IMPORTANT NOTE: This compute stores the original position (of the
 center-of-mass) of each chunk.  When a displacement is calculated on a
 later timestep, it is assumed that the same atoms are assigned to the
 same chunk ID.  However LAMMPS has no simple way to insure this is the
-case, though you can use the <em>ids once</em> option when specifying the
-<a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.  Note that if
+case, though you can use the <I>ids once</I> option when specifying the
+<A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command.  Note that if
 this is not the case, the MSD calculation does not have a sensible
-meaning.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The initial coordinates of the atoms in each chunk are
-stored in &#8220;unwrapped&#8221; form, by using the image flags associated with
-each atom.  See the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command for a discussion
-of &#8220;unwrapped&#8221; coordinates.  See the Atoms section of the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command for a discussion of image flags and
+meaning.
+</P>
+<P>IMPORTANT NOTE: The initial coordinates of the atoms in each chunk are
+stored in "unwrapped" form, by using the image flags associated with
+each atom.  See the <A HREF = "dump.html">dump custom</A> command for a discussion
+of "unwrapped" coordinates.  See the Atoms section of the
+<A HREF = "read_data.html">read_data</A> command for a discussion of image flags and
 how they are set for each atom.  You can reset the image flags
-(e.g. to 0) before invoking this compute by using the <a class="reference internal" href="set.html"><em>set image</em></a> command.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Unlike the <a class="reference internal" href="compute_msd.html"><em>compute msd</em></a> command,
+(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
+image</A> command.
+</P>
+<P>IMPORTANT NOTE: Unlike the <A HREF = "compute_msd.html">compute msd</A> command,
 this compute does not store the initial center-of-mass coorindates of
 its molecules in a restart file.  Thus you cannot continue the MSD per
-chunk calculation of this compute when running from a <a class="reference internal" href="read_restart.html"><em>restart file</em></a>.</p>
-</div>
-<p>The simplest way to output the results of the compute com/msd
-calculation to a file is to use the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>
-command, for example:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute cc1 all chunk/atom molecule
+chunk calculation of this compute when running from a <A HREF = "read_restart.html">restart
+file</A>.
+</P>
+<P>The simplest way to output the results of the compute com/msd
+calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
+command, for example:
+</P>
+<PRE>compute cc1 all chunk/atom molecule
 compute myChunk all com/msd cc1
-fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector
-</pre></div>
-</div>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global array where the number of rows = the
-number of chunks <em>Nchunk</em> as calculated by the specified <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.  The number of columns =
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
+</PRE>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global array where the number of rows = the
+number of chunks <I>Nchunk</I> as calculated by the specified <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command.  The number of columns =
 4 for dx,dy,dz and the total displacement.  These values can be
 accessed by any command that uses global array values from a compute
-as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an
-overview of LAMMPS output options.</p>
-<p>The array values are &#8220;intensive&#8221;.  The array values will be in
-distance^2 <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_msd.html"><em>compute msd</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
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+as input.  See <A HREF = "Section_howto.html#howto_15">this section</A> for an
+overview of LAMMPS output options.
+</P>
+<P>The array values are "intensive".  The array values will be in
+distance^2 <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_msd.html">compute msd</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_msd_nongauss.html b/doc/compute_msd_nongauss.html
index db923d6ddc..e041a30796 100644
--- a/doc/compute_msd_nongauss.html
+++ b/doc/compute_msd_nongauss.html
@@ -1,260 +1,90 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-    <li>compute msd/nongauss command</li>
-      <li class="wy-breadcrumbs-aside">
-        
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-            <a href="http://lammps.sandia.gov">Website</a>
-            <a href="Section_commands.html#comm">Commands</a>
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-  </ul>
-  <hr/>
-  
-</div>
-          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
-           <div itemprop="articleBody">
-            
-  <div class="section" id="compute-msd-nongauss-command">
-<span id="index-0"></span><h1>compute msd/nongauss command<a class="headerlink" href="#compute-msd-nongauss-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID msd/nongauss keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>msd/nongauss = style name of this compute command</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>com</em></li>
-</ul>
-<pre class="literal-block">
-<em>com</em> value = <em>yes</em> or <em>no</em>
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all msd/nongauss
-compute 1 upper msd/nongauss com yes
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the mean-squared displacement
+
+
+<HR>
+
+<H3>compute msd/nongauss command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID msd/nongauss keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>msd/nongauss = style name of this compute command 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>com</I> 
+
+<PRE>  <I>com</I> value = <I>yes</I> or <I>no</I> 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all msd/nongauss
+compute 1 upper msd/nongauss com yes 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the mean-squared displacement
 (MSD) and non-Gaussian parameter (NGP) of the group of atoms,
-including all effects due to atoms passing thru periodic boundaries.</p>
-<p>A vector of three quantites is calculated by this compute.  The first
+including all effects due to atoms passing thru periodic boundaries.
+</P>
+<P>A vector of three quantites is calculated by this compute.  The first
 element of the vector is the total squared dx,dy,dz displacements
 drsquared = (dx*dx + dy*dy + dz*dz) of atoms, and the second is the
 fourth power of these displacements drfourth = (dx*dx + dy*dy +
 dz*dz)*(dx*dx + dy*dy + dz*dz), summed and averaged over atoms in the
 group.  The 3rd component is the nonGaussian diffusion paramter NGP =
-3*drfourth/(5*drsquared*drsquared), i.e.</p>
-<img alt="_images/compute_msd_nongauss.jpg" class="align-center" src="_images/compute_msd_nongauss.jpg" />
-<p>The NGP is a commonly used quantity in studies of dynamical
+3*drfourth/(5*drsquared*drsquared), i.e.
+</P>
+<CENTER><IMG SRC = "Eqs/compute_msd_nongauss.jpg">
+</CENTER>
+<P>The NGP is a commonly used quantity in studies of dynamical
 heterogeneity.  Its minimum theoretical value (-0.4) occurs when all
 atoms have the same displacement magnitude.  NGP=0 for Brownian
-diffusion, while NGP &gt; 0 when some mobile atoms move faster than
-others.</p>
-<p>If the <em>com</em> option is set to <em>yes</em> then the effect of any drift in
+diffusion, while NGP > 0 when some mobile atoms move faster than
+others.
+</P>
+<P>If the <I>com</I> option is set to <I>yes</I> then the effect of any drift in
 the center-of-mass of the group of atoms is subtracted out before the
-displacment of each atom is calcluated.</p>
-<p>See the <a class="reference internal" href="compute_msd.html"><em>compute msd</em></a> doc page for further IMPORTANT
-NOTES, which also apply to this compute.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global vector of length 3, which can be
+displacment of each atom is calcluated.
+</P>
+<P>See the <A HREF = "compute_msd.html">compute msd</A> doc page for further IMPORTANT
+NOTES, which also apply to this compute.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global vector of length 3, which can be
 accessed by indices 1-3 by any command that uses global vector values
-from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The vector values are &#8220;intensive&#8221;.  The first vector value will be in
-distance^2 <a class="reference internal" href="units.html"><em>units</em></a>, the second is in distance^4 units, and
-the 3rd is dimensionless.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This compute is part of the MISC package.  It is only enabled if LAMMPS
-was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_msd.html"><em>compute msd</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option default is com = no.</p>
-</div>
-</div>
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+from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The vector values are "intensive".  The first vector value will be in
+distance^2 <A HREF = "units.html">units</A>, the second is in distance^4 units, and
+the 3rd is dimensionless.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This compute is part of the MISC package.  It is only enabled if LAMMPS
+was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_msd.html">compute msd</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option default is com = no.
+</P>
+</HTML>
diff --git a/doc/compute_omega_chunk.html b/doc/compute_omega_chunk.html
index b8ceef4788..3c553afbc8 100644
--- a/doc/compute_omega_chunk.html
+++ b/doc/compute_omega_chunk.html
@@ -1,270 +1,94 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="compute-omega-chunk-command">
-<span id="index-0"></span><h1>compute omega/chunk command<a class="headerlink" href="#compute-omega-chunk-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID omega/chunk chunkID
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>omega/chunk = style name of this compute command</li>
-<li>chunkID = ID of <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 fluid omega/chunk molchunk
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the angular velocity (omega) of
-multiple chunks of atoms.</p>
-<p>In LAMMPS, chunks are collections of atoms defined by a <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command, which assigns each atom
+
+
+<HR>
+
+<H3>compute omega/chunk command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID omega/chunk chunkID 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>omega/chunk = style name of this compute command
+<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 fluid omega/chunk molchunk 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the angular velocity (omega) of
+multiple chunks of atoms.
+</P>
+<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
 as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> doc page and &#8220;<a class="reference internal" href="Section_howto.html#howto-23"><span>Section_howto 23</span></a> for details of how chunks can be
+molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
+23</A> for details of how chunks can be
 defined and examples of how they can be used to measure properties of
-a system.</p>
-<p>This compute calculates the 3 components of the angular velocity
+a system.
+</P>
+<P>This compute calculates the 3 components of the angular velocity
 vector for each chunk, via the formula L = Iw where L is the angular
 momentum vector of the chunk, I is its moment of inertia tensor, and w
 is omega = angular velocity of the chunk.  The calculation includes
-all effects due to atoms passing thru periodic boundaries.</p>
-<p>Note that only atoms in the specified group contribute to the
-calculation.  The <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command
+all effects due to atoms passing thru periodic boundaries.
+</P>
+<P>Note that only atoms in the specified group contribute to the
+calculation.  The <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command
 defines its own group; atoms will have a chunk ID = 0 if they are not
 in that group, signifying they are not assigned to a chunk, and will
 thus also not contribute to this calculation.  You can specify the
-&#8220;all&#8221; group for this command if you simply want to include atoms with
-non-zero chunk IDs.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The coordinates of an atom contribute to the chunk&#8217;s
-angular velocity in &#8220;unwrapped&#8221; form, by using the image flags
-associated with each atom.  See the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command
-for a discussion of &#8220;unwrapped&#8221; coordinates.  See the Atoms section of
-the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command for a discussion of image flags
+"all" group for this command if you simply want to include atoms with
+non-zero chunk IDs.
+</P>
+<P>IMPORTANT NOTE: The coordinates of an atom contribute to the chunk's
+angular velocity in "unwrapped" form, by using the image flags
+associated with each atom.  See the <A HREF = "dump.html">dump custom</A> command
+for a discussion of "unwrapped" coordinates.  See the Atoms section of
+the <A HREF = "read_data.html">read_data</A> command for a discussion of image flags
 and how they are set for each atom.  You can reset the image flags
-(e.g. to 0) before invoking this compute by using the <a class="reference internal" href="set.html"><em>set image</em></a> command.</p>
-</div>
-<p>The simplest way to output the results of the compute omega/chunk
-calculation to a file is to use the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>
-command, for example:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute cc1 all chunk/atom molecule
+(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
+image</A> command.
+</P>
+<P>The simplest way to output the results of the compute omega/chunk
+calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
+command, for example:
+</P>
+<PRE>compute cc1 all chunk/atom molecule
 compute myChunk all omega/chunk cc1
-fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector
-</pre></div>
-</div>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global array where the number of rows = the
-number of chunks <em>Nchunk</em> as calculated by the specified <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.  The number of columns =
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
+</PRE>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global array where the number of rows = the
+number of chunks <I>Nchunk</I> as calculated by the specified <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command.  The number of columns =
 3 for the 3 xyz components of the angular velocity for each chunk.
 These values can be accessed by any command that uses global array
-values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The array values are &#8220;intensive&#8221;.  The array values will be in
-velocity/distance <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="variable.html"><em>variable omega() function</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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\ No newline at end of file
+values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
+15</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The array values are "intensive".  The array values will be in
+velocity/distance <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "variable.html">variable omega() function</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_pair.html b/doc/compute_pair.html
index 6ac98f1ec8..b456d96ba6 100644
--- a/doc/compute_pair.html
+++ b/doc/compute_pair.html
@@ -1,264 +1,86 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="compute-pair-command">
-<span id="index-0"></span><h1>compute pair command<a class="headerlink" href="#compute-pair-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID pair pstyle evalue
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>pair = style name of this compute command</li>
-<li>pstyle = style name of a pair style that calculates additional values</li>
-<li>evalue = <em>epair</em> or <em>evdwl</em> or <em>ecoul</em> or blank (optional setting)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all pair gauss
+
+
+<HR>
+
+<H3>compute pair command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID pair pstyle evalue 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>pair = style name of this compute command
+<LI>pstyle = style name of a pair style that calculates additional values
+<LI>evalue = <I>epair</I> or <I>evdwl</I> or <I>ecoul</I> or blank (optional setting) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all pair gauss
 compute 1 all pair lj/cut/coul/cut ecoul
-compute 1 all pair reax
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that extracts additional values calculated by a
+compute 1 all pair reax 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that extracts additional values calculated by a
 pair style, sums them across processors, and makes them accessible for
 output or further processing by other commands.  The group specified
-for this command is ignored.</p>
-<p>The specified <em>pstyle</em> must be a pair style used in your simulation
-either by itself or as a sub-style in a <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid or hybrid/overlay</em></a> command.</p>
-<p>The <em>evalue</em> setting is optional; it may be left off the command.  All
-pair styles tally a potential energy <em>epair</em> which may be broken into
-two parts: <em>evdwl</em> and <em>ecoul</em> such that <em>epair</em> = <em>evdwl</em> + <em>ecoul</em>.
+for this command is ignored.
+</P>
+<P>The specified <I>pstyle</I> must be a pair style used in your simulation
+either by itself or as a sub-style in a <A HREF = "pair_hybrid.html">pair_style hybrid or
+hybrid/overlay</A> command.
+</P>
+<P>The <I>evalue</I> setting is optional; it may be left off the command.  All
+pair styles tally a potential energy <I>epair</I> which may be broken into
+two parts: <I>evdwl</I> and <I>ecoul</I> such that <I>epair</I> = <I>evdwl</I> + <I>ecoul</I>.
 If the pair style calculates Coulombic interactions, their energy will
-be tallied in <em>ecoul</em>.  Everything else (whether it is a Lennard-Jones
-style van der Waals interaction or not) is tallied in <em>evdwl</em>.  If
-<em>evalue</em> is specified as <em>epair</em> or left out, then <em>epair</em> is stored
+be tallied in <I>ecoul</I>.  Everything else (whether it is a Lennard-Jones
+style van der Waals interaction or not) is tallied in <I>evdwl</I>.  If
+<I>evalue</I> is specified as <I>epair</I> or left out, then <I>epair</I> is stored
 as a global scalar by this compute.  This is useful when using
-<a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a> if you want to know the portion
-of the total energy contributed by one sub-style.  If <em>evalue</em> is
-specfied as <em>evdwl</em> or <em>ecoul</em>, then just that portion of the energy
-is stored as a global scalar.</p>
-<p>Some pair styles tally additional quantities, e.g. a breakdown of
+<A HREF = "pair_hybrid.html">pair_style hybrid</A> if you want to know the portion
+of the total energy contributed by one sub-style.  If <I>evalue</I> is
+specfied as <I>evdwl</I> or <I>ecoul</I>, then just that portion of the energy
+is stored as a global scalar.
+</P>
+<P>Some pair styles tally additional quantities, e.g. a breakdown of
 potential energy into a dozen or so components is tallied by the
-<a class="reference internal" href="pair_reax.html"><em>pair_style reax</em></a> commmand.  These values (1 or more)
+<A HREF = "pair_reax.html">pair_style reax</A> commmand.  These values (1 or more)
 are stored as a global vector by this compute.  See the doc page for
-<a class="reference internal" href="pair_style.html"><em>individual pair styles</em></a> for info on these values.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar which is <em>epair</em> or <em>evdwl</em> or
-<em>ecoul</em>.  If the pair style supports it, it also calculates a global
-vector of length &gt;= 1, as determined by the pair style.  These values
+<A HREF = "pair_style.html">individual pair styles</A> for info on these values.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar which is <I>epair</I> or <I>evdwl</I> or
+<I>ecoul</I>.  If the pair style supports it, it also calculates a global
+vector of length >= 1, as determined by the pair style.  These values
 can be used by any command that uses global scalar or vector values
-from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The scalar and vector values calculated by this compute are
-&#8220;extensive&#8221;.</p>
-<p>The scalar value will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.  The vector
-values will typically also be in energy <a class="reference internal" href="units.html"><em>units</em></a>, but
-see the doc page for the pair style for details.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_pe.html"><em>compute pe</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The default for <em>evalue</em> is <em>epair</em>.</p>
-</div>
-</div>
-
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-          <footer>
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+from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The scalar and vector values calculated by this compute are
+"extensive".
+</P>
+<P>The scalar value will be in energy <A HREF = "units.html">units</A>.  The vector
+values will typically also be in energy <A HREF = "units.html">units</A>, but
+see the doc page for the pair style for details.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_pe.html">compute pe</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The default for <I>evalue</I> is <I>epair</I>.
+</P>
+</HTML>
diff --git a/doc/compute_pair_local.html b/doc/compute_pair_local.html
index 5dfc14d934..d7a17323bd 100644
--- a/doc/compute_pair_local.html
+++ b/doc/compute_pair_local.html
@@ -1,298 +1,127 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
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-  <div class="section" id="compute-pair-local-command">
-<span id="index-0"></span><h1>compute pair/local command<a class="headerlink" href="#compute-pair-local-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID pair/local input1 input2 ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>pair/local = style name of this compute command</li>
-<li>zero or more keywords may be appended</li>
-<li>keyword = <em>dist</em> or <em>eng</em> or <em>force</em> or <em>fx</em> or <em>fy</em> or <em>fz</em> or <em>pN</em></li>
-</ul>
-<pre class="literal-block">
-<em>dist</em> = pairwise distance
-  <em>eng</em> = pairwise energy
-  <em>force</em> = pairwise force
-  <em>fx</em>,*fy*,*fz* = components of pairwise force
-  <em>pN</em> = pair style specific quantities for allowed N values
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all pair/local eng
+
+
+<HR>
+
+<H3>compute pair/local command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID pair/local input1 input2 ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>pair/local = style name of this compute command 
+
+<LI>zero or more keywords may be appended 
+
+<LI>keyword = <I>dist</I> or <I>eng</I> or <I>force</I> or <I>fx</I> or <I>fy</I> or <I>fz</I> or <I>pN</I> 
+
+<PRE>  <I>dist</I> = pairwise distance
+  <I>eng</I> = pairwise energy
+  <I>force</I> = pairwise force
+  <I>fx</I>,<I>fy</I>,<I>fz</I> = components of pairwise force
+  <I>pN</I> = pair style specific quantities for allowed N values 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all pair/local eng
 compute 1 all pair/local dist eng force
 compute 1 all pair/local dist eng fx fy fz
-compute 1 all pair/local dist fx fy fz p1 p2 p3
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates properties of individual pairwise
+compute 1 all pair/local dist fx fy fz p1 p2 p3 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates properties of individual pairwise
 interactions.  The number of datums generated, aggregated across all
-processors, equals the number of pairwise interactions in the system.</p>
-<p>The local data stored by this command is generated by looping over the
+processors, equals the number of pairwise interactions in the system.
+</P>
+<P>The local data stored by this command is generated by looping over the
 pairwise neighbor list.  Info about an individual pairwise interaction
 will only be included if both atoms in the pair are in the specified
 compute group, and if the current pairwise distance is less than the
 force cutoff distance for that interaction, as defined by the
-<a class="reference internal" href="pair_style.html"><em>pair_style</em></a> and <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>
-commands.</p>
-<p>The output <em>dist</em> is the distance bewteen the pair of atoms.</p>
-<p>The output <em>eng</em> is the interaction energy for the pair of atoms.</p>
-<p>The output <em>force</em> is the force acting between the pair of atoms,
+<A HREF = "pair_style.html">pair_style</A> and <A HREF = "pair_coeff.html">pair_coeff</A>
+commands.
+</P>
+<P>The output <I>dist</I> is the distance bewteen the pair of atoms.
+</P>
+<P>The output <I>eng</I> is the interaction energy for the pair of atoms.
+</P>
+<P>The output <I>force</I> is the force acting between the pair of atoms,
 which is positive for a repulsive force and negative for an attractive
-force.  The outputs <em>fx</em>, <em>fy</em>, and <em>fz</em> are the xyz components of
-<em>force</em> on atom I.</p>
-<p>A pair style may define additional pairwise quantities which can be
-accessed as <em>p1</em> to <em>pN</em>, where N is defined by the pair style.  Most
+force.  The outputs <I>fx</I>, <I>fy</I>, and <I>fz</I> are the xyz components of
+<I>force</I> on atom I.
+</P>
+<P>A pair style may define additional pairwise quantities which can be
+accessed as <I>p1</I> to <I>pN</I>, where N is defined by the pair style.  Most
 pair styles do not define any additional quantities, so N = 0.  An
-example of ones that do are the <a class="reference internal" href="pair_gran.html"><em>granular pair styles</em></a>
+example of ones that do are the <A HREF = "pair_gran.html">granular pair styles</A>
 which calculate the tangential force between two particles and return
 its components and magnitude acting on atom I for N = 1,2,3,4.  See
-individual pair styles for detils.</p>
-<p>The output <em>dist</em> will be in distance <a class="reference internal" href="units.html"><em>units</em></a>.  The output
-<em>eng</em> will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.  The outputs <em>force</em>,
-<em>fx</em>, <em>fy</em>, and <em>fz</em> will be in force <a class="reference internal" href="units.html"><em>units</em></a>.  The output
-<em>pN</em> will be in whatever units the pair style defines.</p>
-<p>Note that as atoms migrate from processor to processor, there will be
+individual pair styles for detils.
+</P>
+<P>The output <I>dist</I> will be in distance <A HREF = "units.html">units</A>.  The output
+<I>eng</I> will be in energy <A HREF = "units.html">units</A>.  The outputs <I>force</I>,
+<I>fx</I>, <I>fy</I>, and <I>fz</I> will be in force <A HREF = "units.html">units</A>.  The output
+<I>pN</I> will be in whatever units the pair style defines.
+</P>
+<P>Note that as atoms migrate from processor to processor, there will be
 no consistent ordering of the entries within the local vector or array
 from one timestep to the next.  The only consistency that is
 guaranteed is that the ordering on a particular timestep will be the
 same for local vectors or arrays generated by other compute commands.
-For example, pair output from the <a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a> command can be combined
-with data from this command and output by the <a class="reference internal" href="dump.html"><em>dump local</em></a>
-command in a consistent way.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">For pairs, if two atoms I,J are involved in 1-2, 1-3,
+For example, pair output from the <A HREF = "compute_property_local.html">compute
+property/local</A> command can be combined
+with data from this command and output by the <A HREF = "dump.html">dump local</A>
+command in a consistent way.
+</P>
+<P>IMPORTANT NOTE: For pairs, if two atoms I,J are involved in 1-2, 1-3,
 1-4 interactions within the molecular topology, their pairwise
 interaction may be turned off, and thus they may not appear in the
 neighbor list, and will not be part of the local data created by this
 command.  More specifically, this will be true of I,J pairs with a
 weighting factor of 0.0; pairs with a non-zero weighting factor are
 included.  The weighting factors for 1-2, 1-3, and 1-4 pairwise
-interactions are set by the <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a>
+interactions are set by the <A HREF = "special_bonds.html">special_bonds</A>
 command.  An exception is if long-range Coulombics are being computed
-via the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command, then atom pairs with
+via the <A HREF = "kspace_style.html">kspace_style</A> command, then atom pairs with
 weighting factors of zero are still included in the neighbor list, so
 that a portion of the long-range interaction contribution can be
 computed in the pair style.  Hence in that case, those atom pairs will
-be part of the local data created by this command.</p>
-</div>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a local vector or local array depending on the
+be part of the local data created by this command.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a local vector or local array depending on the
 number of keywords.  The length of the vector or number of rows in the
 array is the number of pairs.  If a single keyword is specified, a
 local vector is produced.  If two or more keywords are specified, a
 local array is produced where the number of columns = the number of
 keywords.  The vector or array can be accessed by any command that
-uses local values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The output for <em>dist</em> will be in distance <a class="reference internal" href="units.html"><em>units</em></a>.  The
-output for <em>eng</em> will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.  The output for
-<em>force</em> will be in force <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dump.html"><em>dump local</em></a>, <a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
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+uses local values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The output for <I>dist</I> will be in distance <A HREF = "units.html">units</A>.  The
+output for <I>eng</I> will be in energy <A HREF = "units.html">units</A>.  The output for
+<I>force</I> will be in force <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dump.html">dump local</A>, <A HREF = "compute_property_local.html">compute
+property/local</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_pe.html b/doc/compute_pe.html
index a21bb9c058..2543ed1da6 100644
--- a/doc/compute_pe.html
+++ b/doc/compute_pe.html
@@ -1,277 +1,107 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="compute-pe-command">
-<span id="index-0"></span><h1>compute pe command<a class="headerlink" href="#compute-pe-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="compute-pe-cuda-command">
-<h1>compute pe/cuda command<a class="headerlink" href="#compute-pe-cuda-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID pe keyword ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>pe = style name of this compute command</li>
-<li>zero or more keywords may be appended</li>
-<li>keyword = <em>pair</em> or <em>bond</em> or <em>angle</em> or <em>dihedral</em> or <em>improper</em> or <em>kspace</em></li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all pe
-compute molPE all pe bond angle dihedral improper
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the potential energy of the
-entire system of atoms.  The specified group must be &#8220;all&#8221;.  See the
-<a class="reference internal" href="compute_pe_atom.html"><em>compute pe/atom</em></a> command if you want per-atom
+
+
+<HR>
+
+<H3>compute pe command 
+</H3>
+<H3>compute pe/cuda command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID pe keyword ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>pe = style name of this compute command
+<LI>zero or more keywords may be appended
+<LI>keyword = <I>pair</I> or <I>bond</I> or <I>angle</I> or <I>dihedral</I> or <I>improper</I> or <I>kspace</I> 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all pe
+compute molPE all pe bond angle dihedral improper 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the potential energy of the
+entire system of atoms.  The specified group must be "all".  See the
+<A HREF = "compute_pe_atom.html">compute pe/atom</A> command if you want per-atom
 energies.  These per-atom values could be summed for a group of atoms
-via the <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> command.</p>
-<p>The energy is calculated by the various pair, bond, etc potentials
+via the <A HREF = "compute_reduce.html">compute reduce</A> command.
+</P>
+<P>The energy is calculated by the various pair, bond, etc potentials
 defined for the simulation.  If no extra keywords are listed, then the
 potential energy is the sum of pair, bond, angle, dihedral, improper,
 and kspace (long-range) energy.  If any extra keywords are listed,
-then only those components are summed to compute the potential energy.</p>
-<p>The Kspace contribution requires 1 extra FFT each timestep the energy
-is calculated, if using the PPPM solver via the <a class="reference internal" href="kspace_style.html"><em>kspace_style pppm</em></a> command.  Thus it can increase the cost of the
+then only those components are summed to compute the potential energy.
+</P>
+<P>The Kspace contribution requires 1 extra FFT each timestep the energy
+is calculated, if using the PPPM solver via the <A HREF = "kspace_style.html">kspace_style
+pppm</A> command.  Thus it can increase the cost of the
 PPPM calculation if it is needed on a large fraction of the simulation
-timesteps.</p>
-<p>Various fixes can contribute to the total potential energy of the
-system.  See the doc pages for <a class="reference internal" href="fix.html"><em>individual fixes</em></a> for
-details.  The <em>thermo</em> option of the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command determines whether these
+timesteps.
+</P>
+<P>Various fixes can contribute to the total potential energy of the
+system.  See the doc pages for <A HREF = "fix.html">individual fixes</A> for
+details.  The <I>thermo</I> option of the
+<A HREF = "compute_modify.html">compute_modify</A> command determines whether these
 contributions are added into the computed potential energy.  If no
-keywords are specified the default is <em>yes</em>.  If any keywords are
-specified, the default is <em>no</em>.</p>
-<p>A compute of this style with the ID of &#8220;thermo_pe&#8221; is created when
-LAMMPS starts up, as if this command were in the input script:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute thermo_pe all pe
-</pre></div>
-</div>
-<p>See the &#8220;thermo_style&#8221; command for more details.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em> suffix are functionally the same as the
+keywords are specified the default is <I>yes</I>.  If any keywords are
+specified, the default is <I>no</I>.
+</P>
+<P>A compute of this style with the ID of "thermo_pe" is created when
+LAMMPS starts up, as if this command were in the input script:
+</P>
+<PRE>compute thermo_pe all pe 
+</PRE>
+<P>See the "thermo_style" command for more details.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I> suffix are functionally the same as the
 corresponding style without the suffix.  They have been optimized to
 run faster, depending on your available hardware, as discussed in
-<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.  The
+<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.  The
 accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.</p>
-<p>These accelerated styles are part of the USER-CUDA package.  They are
-only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar (the potential energy).  This
+results, except for round-off and precision issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA package.  They are
+only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the potential energy).  This
 value can be used by any command that uses a global scalar value from
-a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The scalar value calculated by this compute is &#8220;extensive&#8221;.  The
-scalar value will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_pe_atom.html"><em>compute pe/atom</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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-        var DOCUMENTATION_OPTIONS = {
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+a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
+15</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The scalar value calculated by this compute is "extensive".  The
+scalar value will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_pe_atom.html">compute pe/atom</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_pe_atom.html b/doc/compute_pe_atom.html
index 8e572cf8d4..7138369832 100644
--- a/doc/compute_pe_atom.html
+++ b/doc/compute_pe_atom.html
@@ -1,270 +1,97 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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-  <div class="section" id="compute-pe-atom-command">
-<span id="index-0"></span><h1>compute pe/atom command<a class="headerlink" href="#compute-pe-atom-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID pe/atom keyword ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>pe/atom = style name of this compute command</li>
-<li>zero or more keywords may be appended</li>
-<li>keyword = <em>pair</em> or <em>bond</em> or <em>angle</em> or <em>dihedral</em> or <em>improper</em> or <em>kspace</em></li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all pe/atom
+
+
+<HR>
+
+<H3>compute pe/atom command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID pe/atom keyword ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>pe/atom = style name of this compute command
+<LI>zero or more keywords may be appended
+<LI>keyword = <I>pair</I> or <I>bond</I> or <I>angle</I> or <I>dihedral</I> or <I>improper</I> or <I>kspace</I> 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all pe/atom
 compute 1 all pe/atom pair
-compute 1 all pe/atom pair bond
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that computes the per-atom potential energy for
-each atom in a group.  See the <a class="reference internal" href="compute_pe.html"><em>compute pe</em></a> command if
-you want the potential energy of the entire system.</p>
-<p>The per-atom energy is calculated by the various pair, bond, etc
+compute 1 all pe/atom pair bond 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that computes the per-atom potential energy for
+each atom in a group.  See the <A HREF = "compute_pe.html">compute pe</A> command if
+you want the potential energy of the entire system.
+</P>
+<P>The per-atom energy is calculated by the various pair, bond, etc
 potentials defined for the simulation.  If no extra keywords are
 listed, then the potential energy is the sum of pair, bond, angle,
 dihedral,improper, and kspace energy.  If any extra keywords are
 listed, then only those components are summed to compute the potential
-energy.</p>
-<p>Note that the energy of each atom is due to its interaction with all
-other atoms in the simulation, not just with other atoms in the group.</p>
-<p>For an energy contribution produced by a small set of atoms (e.g. 4
+energy.
+</P>
+<P>Note that the energy of each atom is due to its interaction with all
+other atoms in the simulation, not just with other atoms in the group.
+</P>
+<P>For an energy contribution produced by a small set of atoms (e.g. 4
 atoms in a dihedral or 3 atoms in a Tersoff 3-body interaction), that
 energy is assigned in equal portions to each atom in the set.
-E.g. 1/4 of the dihedral energy to each of the 4 atoms.</p>
-<p>The <a class="reference internal" href="dihedral_charmm.html"><em>dihedral_style charmm</em></a> style calculates
+E.g. 1/4 of the dihedral energy to each of the 4 atoms.
+</P>
+<P>The <A HREF = "dihedral_charmm.html">dihedral_style charmm</A> style calculates
 pairwise interactions between 1-4 atoms.  The energy contribution of
-these terms is included in the pair energy, not the dihedral energy.</p>
-<p>The KSpace contribution is calculated using the method in
-<a class="reference internal" href="compute_stress_atom.html#heyes"><span>(Heyes)</span></a> for the Ewald method and a related method for PPPM,
-as specified by the <a class="reference internal" href="kspace_style.html"><em>kspace_style pppm</em></a> command.
+these terms is included in the pair energy, not the dihedral energy.
+</P>
+<P>The KSpace contribution is calculated using the method in
+<A HREF = "#Heyes">(Heyes)</A> for the Ewald method and a related method for PPPM,
+as specified by the <A HREF = "kspace_style.html">kspace_style pppm</A> command.
 For PPPM, the calcluation requires 1 extra FFT each timestep that
-per-atom energy is calculated.  Thie <a class="reference external" href="PDF/kspace.pdf">document</a>
-describes how the long-range per-atom energy calculation is performed.</p>
-<p>As an example of per-atom potential energy compared to total potential
+per-atom energy is calculated.  Thie <A HREF = "PDF/kspace.pdf">document</A>
+describes how the long-range per-atom energy calculation is performed.
+</P>
+<P>As an example of per-atom potential energy compared to total potential
 energy, these lines in an input script should yield the same result
-in the last 2 columns of thermo output:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute              peratom all pe/atom
-compute              pe all reduce sum c_peratom
-thermo_style custom step temp etotal press pe c_pe
-</pre></div>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The per-atom energy does not any Lennard-Jones tail
-corrections invoked by the <a class="reference internal" href="pair_modify.html"><em>pair_modify tail yes</em></a>
-command, since those are global contributions to the system energy.</p>
-</div>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a per-atom vector, which can be accessed by
+in the last 2 columns of thermo output:
+</P>
+<PRE>compute		peratom all pe/atom
+compute		pe all reduce sum c_peratom
+thermo_style	custom step temp etotal press pe c_pe 
+</PRE>
+<P>IMPORTANT NOTE: The per-atom energy does not any Lennard-Jones tail
+corrections invoked by the <A HREF = "pair_modify.html">pair_modify tail yes</A>
+command, since those are global contributions to the system energy.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a per-atom vector, which can be accessed by
 any command that uses per-atom values from a compute as input.  See
-<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
-LAMMPS output options.</p>
-<p>The per-atom vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_pe.html"><em>compute pe</em></a>, <a class="reference internal" href="compute_stress_atom.html"><em>compute stress/atom</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="heyes"><strong>(Heyes)</strong> Heyes, Phys Rev B 49, 755 (1994),</p>
-</div>
-</div>
+<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
+LAMMPS output options.
+</P>
+<P>The per-atom vector values will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_pe.html">compute pe</A>, <A HREF = "compute_stress_atom.html">compute
+stress/atom</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Heyes"></A>
 
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\ No newline at end of file
+<P><B>(Heyes)</B> Heyes, Phys Rev B 49, 755 (1994),
+</P>
+</HTML>
diff --git a/doc/compute_plasticity_atom.html b/doc/compute_plasticity_atom.html
index 0754ce4f22..ea39315d00 100644
--- a/doc/compute_plasticity_atom.html
+++ b/doc/compute_plasticity_atom.html
@@ -1,242 +1,73 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="compute-plasticity-atom-command">
-<span id="index-0"></span><h1>compute plasticity/atom command<a class="headerlink" href="#compute-plasticity-atom-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID plasticity/atom
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in compute command</li>
-<li>plasticity/atom = style name of this compute command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all plasticity/atom
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the per-atom plasticity for each
-atom in a group.  This is a quantity relevant for <a class="reference internal" href="pair_peri.html"><em>Peridynamics models</em></a>.  See <a class="reference external" href="PDF/PDLammps_overview.pdf">this document</a>
-for an overview of LAMMPS commands for Peridynamics modeling.</p>
-<p>The plasticity for a Peridynamic particle is the so-called consistency
+
+
+<HR>
+
+<H3>compute plasticity/atom command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID plasticity/atom 
+</PRE>
+<UL><LI>ID, group-ID are documented in compute command
+<LI>plasticity/atom = style name of this compute command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all plasticity/atom 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the per-atom plasticity for each
+atom in a group.  This is a quantity relevant for <A HREF = "pair_peri.html">Peridynamics
+models</A>.  See <A HREF = "PDF/PDLammps_overview.pdf">this document</A>
+for an overview of LAMMPS commands for Peridynamics modeling.
+</P>
+<P>The plasticity for a Peridynamic particle is the so-called consistency
 parameter (lambda).  For elastic deformation lambda = 0, otherwise
-lambda &gt; 0 for plastic deformation.  For details, see
-<a class="reference internal" href="#mitchell"><span>(Mitchell)</span></a> and the PDF doc included in the LAMMPS
-distro in <a class="reference external" href="PDF/PDLammps_EPS.pdf">doc/PDF/PDLammps_EPS.pdf</a>.</p>
-<p>This command can be invoked for one of the Peridynamic <a class="reference internal" href="pair_peri.html"><em>pair styles</em></a>: peri/eps.</p>
-<p>The plasticity value will be 0.0 for atoms not in the specified
-compute group.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a per-atom vector, which can be accessed by
+lambda > 0 for plastic deformation.  For details, see
+<A HREF = "#Mitchell">(Mitchell)</A> and the PDF doc included in the LAMMPS
+distro in <A HREF = "PDF/PDLammps_EPS.pdf">doc/PDF/PDLammps_EPS.pdf</A>. 
+</P>
+<P>This command can be invoked for one of the Peridynamic <A HREF = "pair_peri.html">pair
+styles</A>: peri/eps.
+</P>
+<P>The plasticity value will be 0.0 for atoms not in the specified
+compute group.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a per-atom vector, which can be accessed by
 any command that uses per-atom values from a compute as input. See
-Section_howto 15 for an overview of LAMMPS output options.</p>
-<p>The per-atom vector values are unitlesss numbers (lambda) &gt;= 0.0.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This compute is part of the PERI package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><code class="xref doc docutils literal"><span class="pre">compute</span> <span class="pre">damage</span></code>, <code class="xref doc docutils literal"><span class="pre">compute</span> <span class="pre">dilatation</span></code></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="mitchell"><strong>(Mitchell)</strong> Mitchell, &#8220;A non-local, ordinary-state-based
-viscoelasticity model for peridynamics&#8221;, Sandia National Lab Report,
-8064:1-28 (2011).</p>
-</div>
-</div>
+Section_howto 15 for an overview of LAMMPS output options.
+</P>
+<P>The per-atom vector values are unitlesss numbers (lambda) >= 0.0.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This compute is part of the PERI package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_damage.html">compute damage</A>, <A HREF = "compute_dilatation.html">compute
+dilatation</A>
+</P>
+<P><B>Default:</B> none 
+</P>
+<HR>
 
+<A NAME = "Mitchell"></A>
 
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-          <footer>
-  
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-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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\ No newline at end of file
+<P><B>(Mitchell)</B> Mitchell, "A non-local, ordinary-state-based
+viscoelasticity model for peridynamics", Sandia National Lab Report,
+8064:1-28 (2011).
+</P>
+</HTML>
diff --git a/doc/compute_pressure.html b/doc/compute_pressure.html
index 4f0c30bab1..40eb3c0c07 100644
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+++ b/doc/compute_pressure.html
@@ -1,309 +1,153 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="compute-pressure-command">
-<span id="index-0"></span><h1>compute pressure command<a class="headerlink" href="#compute-pressure-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="compute-pressure-cuda-command">
-<h1>compute pressure/cuda command<a class="headerlink" href="#compute-pressure-cuda-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID pressure temp-ID keyword ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>pressure = style name of this compute command</li>
-<li>temp-ID = ID of compute that calculates temperature, can be NULL if not needed</li>
-<li>zero or more keywords may be appended</li>
-<li>keyword = <em>ke</em> or <em>pair</em> or <em>bond</em> or <em>angle</em> or <em>dihedral</em> or <em>improper</em> or <em>kspace</em> or <em>fix</em> or <em>virial</em></li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all pressure thermo_temp
-compute 1 all pressure NULL pair bond
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the pressure of the entire system
-of atoms.  The specified group must be &#8220;all&#8221;.  See the <a class="reference internal" href="compute_stress_atom.html"><em>compute stress/atom</em></a> command if you want per-atom
+
+
+<HR>
+
+<H3>compute pressure command 
+</H3>
+<H3>compute pressure/cuda command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID pressure temp-ID keyword ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>pressure = style name of this compute command
+<LI>temp-ID = ID of compute that calculates temperature, can be NULL if not needed
+<LI>zero or more keywords may be appended
+<LI>keyword = <I>ke</I> or <I>pair</I> or <I>bond</I> or <I>angle</I> or <I>dihedral</I> or <I>improper</I> or <I>kspace</I> or <I>fix</I> or <I>virial</I> 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all pressure thermo_temp
+compute 1 all pressure NULL pair bond 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the pressure of the entire system
+of atoms.  The specified group must be "all".  See the <A HREF = "compute_stress_atom.html">compute
+stress/atom</A> command if you want per-atom
 pressure (stress).  These per-atom values could be summed for a group
-of atoms via the <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> command.</p>
-<p>The pressure is computed by the formula</p>
-<img alt="_images/pressure.jpg" class="align-center" src="_images/pressure.jpg" />
-<p>where N is the number of atoms in the system (see discussion of DOF
+of atoms via the <A HREF = "compute_reduce.html">compute reduce</A> command.
+</P>
+<P>The pressure is computed by the formula
+</P>
+<CENTER><IMG SRC = "Eqs/pressure.jpg">
+</CENTER>
+<P>where N is the number of atoms in the system (see discussion of DOF
 below), Kb is the Boltzmann constant, T is the temperature, d is the
 dimensionality of the system (2 or 3 for 2d/3d), V is the system
 volume (or area in 2d), and the second term is the virial, computed
 within LAMMPS for all pairwise as well as 2-body, 3-body, and 4-body,
-and long-range interactions.  <a class="reference internal" href="fix.html"><em>Fixes</em></a> that impose constraints
-(e.g. the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command) also contribute to the
-virial term.</p>
-<p>A symmetric pressure tensor, stored as a 6-element vector, is also
+and long-range interactions.  <A HREF = "fix.html">Fixes</A> that impose constraints
+(e.g. the <A HREF = "fix_shake.html">fix shake</A> command) also contribute to the
+virial term.
+</P>
+<P>A symmetric pressure tensor, stored as a 6-element vector, is also
 calculated by this compute.  The 6 components of the vector are
 ordered xx, yy, zz, xy, xz, yz.  The equation for the I,J components
 (where I and J = x,y,z) is similar to the above formula, except that
 the first term uses components of the kinetic energy tensor and the
-second term uses components of the virial tensor:</p>
-<img alt="_images/pressure_tensor.jpg" class="align-center" src="_images/pressure_tensor.jpg" />
-<p>If no extra keywords are listed, the entire equations above are
+second term uses components of the virial tensor:
+</P>
+<CENTER><IMG SRC = "Eqs/pressure_tensor.jpg">
+</CENTER>
+<P>If no extra keywords are listed, the entire equations above are
 calculated.  This includes a kinetic energy (temperature) term and the
 virial as the sum of pair, bond, angle, dihedral, improper, kspace
 (long-range), and fix contributions to the force on each atom.  If any
 extra keywords are listed, then only those components are summed to
-compute temperature or ke and/or the virial.  The <em>virial</em> keyword
-means include all terms except the kinetic energy <em>ke</em>.</p>
-<p>Details of how LAMMPS computes the virial efficiently for the entire
+compute temperature or ke and/or the virial.  The <I>virial</I> keyword
+means include all terms except the kinetic energy <I>ke</I>.
+</P>
+<P>Details of how LAMMPS computes the virial efficiently for the entire
 system, including the effects of periodic boundary conditions is
-discussed in <a class="reference internal" href="compute_stress_atom.html#thompson"><span>(Thompson)</span></a>.</p>
-<p>The temperature and kinetic energy tensor is not calculated by this
+discussed in <A HREF = "#Thompson">(Thompson)</A>.
+</P>
+<P>The temperature and kinetic energy tensor is not calculated by this
 compute, but rather by the temperature compute specified with the
 command.  If the kinetic energy is not included in the pressure, than
 the temperature compute is not used and can be specified as NULL.
 Normally the temperature compute used by compute pressure should
 calculate the temperature of all atoms for consistency with the virial
 term, but any compute style that calculates temperature can be used,
-e.g. one that excludes frozen atoms or other degrees of freedom.</p>
-<p>Note that if desired the specified temperature compute can be one that
+e.g. one that excludes frozen atoms or other degrees of freedom.
+</P>
+<P>Note that if desired the specified temperature compute can be one that
 subtracts off a bias to calculate a temperature using only the thermal
 velocity of the atoms, e.g. by subtracting a background streaming
-velocity.  See the doc pages for individual <a class="reference internal" href="compute.html"><em>compute commands</em></a> to determine which ones include a bias.</p>
-<p>Also note that the N in the first formula above is really
+velocity.  See the doc pages for individual <A HREF = "compute.html">compute
+commands</A> to determine which ones include a bias.
+</P>
+<P>Also note that the N in the first formula above is really
 degrees-of-freedom divided by d = dimensionality, where the DOF value
-is calcluated by the temperature compute.  See the various <a class="reference internal" href="compute.html"><em>compute temperature</em></a> styles for details.</p>
-<p>A compute of this style with the ID of &#8220;thermo_press&#8221; is created when
-LAMMPS starts up, as if this command were in the input script:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute thermo_press all pressure thermo_temp
-</pre></div>
-</div>
-<p>where &#8220;thermo_temp&#8221; is the ID of a similarly defined compute of style
-&#8220;temp&#8221;.  See the &#8220;thermo_style&#8221; command for more details.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em> suffix are functionally the same as the
+is calcluated by the temperature compute.  See the various <A HREF = "compute.html">compute
+temperature</A> styles for details.
+</P>
+<P>A compute of this style with the ID of "thermo_press" is created when
+LAMMPS starts up, as if this command were in the input script:
+</P>
+<PRE>compute thermo_press all pressure thermo_temp 
+</PRE>
+<P>where "thermo_temp" is the ID of a similarly defined compute of style
+"temp".  See the "thermo_style" command for more details.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I> suffix are functionally the same as the
 corresponding style without the suffix.  They have been optimized to
 run faster, depending on your available hardware, as discussed in
-<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.  The
+<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.  The
 accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.</p>
-<p>These accelerated styles are part of the USER-CUDA package.  They are
-only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar (the pressure) and a global
+results, except for round-off and precision issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA package.  They are
+only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the pressure) and a global
 vector of length 6 (pressure tensor), which can be accessed by indices
 1-6.  These values can be used by any command that uses global scalar
-or vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The scalar and vector values calculated by this compute are
-&#8220;intensive&#8221;.  The scalar and vector values will be in pressure
-<a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>, <a class="reference internal" href="compute_stress_atom.html"><em>compute stress/atom</em></a>,
-<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a>,</p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="thompson"><strong>(Thompson)</strong> Thompson, Plimpton, Mattson, J Chem Phys, 131, 154107 (2009).</p>
-</div>
-</div>
+or vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The scalar and vector values calculated by this compute are
+"intensive".  The scalar and vector values will be in pressure
+<A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_temp.html">compute temp</A>, <A HREF = "compute_stress_atom.html">compute
+stress/atom</A>,
+<A HREF = "thermo_style.html">thermo_style</A>,
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Thompson"></A>
 
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+<P><B>(Thompson)</B> Thompson, Plimpton, Mattson, J Chem Phys, 131, 154107 (2009).
+</P>
+</HTML>
diff --git a/doc/compute_property_atom.html b/doc/compute_property_atom.html
index d89557b127..ca449ada49 100644
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+++ b/doc/compute_property_atom.html
@@ -1,161 +1,45 @@
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-            
-  <div class="section" id="compute-property-atom-command">
-<span id="index-0"></span><h1>compute property/atom command<a class="headerlink" href="#compute-property-atom-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID property/atom input1 input2 ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>property/atom = style name of this compute command</li>
-<li>input = one or more atom attributes</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>possible attributes = id, mol, proc, type, mass,
-                     x, y, z, xs, ys, zs, xu, yu, zu, ix, iy, iz,
-                     vx, vy, vz, fx, fy, fz,
+
+
+<HR>
+
+<H3>compute property/atom command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID property/atom input1 input2 ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>property/atom = style name of this compute command 
+
+<LI>input = one or more atom attributes 
+
+<PRE>  possible attributes = id, mol, proc, type, mass,
+ 	                x, y, z, xs, ys, zs, xu, yu, zu, ix, iy, iz,
+		        vx, vy, vz, fx, fy, fz,
                         q, mux, muy, muz, mu,
                         radius, diameter, omegax, omegay, omegaz,
-                     angmomx, angmomy, angmomz,
-                     shapex,shapey, shapez,
-                     quatw, quati, quatj, quatk, tqx, tqy, tqz,
-                     end1x, end1y, end1z, end2x, end2y, end2z,
-                     corner1x, corner1y, corner1z,
-                     corner2x, corner2y, corner2z,
-                     corner3x, corner3y, corner3z,
-                     nbonds,
+			angmomx, angmomy, angmomz,
+			shapex,shapey, shapez,
+		        quatw, quati, quatj, quatk, tqx, tqy, tqz,
+			end1x, end1y, end1z, end2x, end2y, end2z,
+			corner1x, corner1y, corner1z,
+			corner2x, corner2y, corner2z,
+			corner3x, corner3y, corner3z,
+			nbonds,
                         vfrac, s0,
-                     spin, eradius, ervel, erforce,
+			spin, eradius, ervel, erforce,
                         rho, drho, e, de, cv,
-                        i_name, d_name
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>id = atom ID
+                        i_name, d_name 
+</PRE>
+<PRE>      id = atom ID
       mol = molecule ID
       proc = ID of processor that owns atom
       type = atom type
@@ -177,168 +61,113 @@
       tqx,tqy,tqz = torque on finite-size particles
       end12x, end12y, end12z = end points of line segment
       corner123x, corner123y, corner123z = corner points of triangle
-      nbonds = number of bonds assigned to an atom
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>PERI package per-atom properties:
+      nbonds = number of bonds assigned to an atom 
+</PRE>
+<PRE>      PERI package per-atom properties:
       vfrac = ???
-      s0 = ???
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>USER-EFF and USER-AWPMD package per-atom properties:
+      s0 = ??? 
+</PRE>
+<PRE>      USER-EFF and USER-AWPMD package per-atom properties:
       spin = electron spin
       eradius = electron radius
       ervel = electron radial velocity
-      erforce = electron radial force
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>USER-SPH package per-atom properties:
+      erforce = electron radial force 
+</PRE>
+<PRE>      USER-SPH package per-atom properties:
       rho = ???
       drho = ???
       e = ???
       de = ???
-      cv = ???
-</pre></div>
-</div>
-<pre class="literal-block">
-<a class="reference internal" href="fix_property_atom.html"><em>fix property/atom</em></a> per-atom properties:
+      cv = ??? 
+</PRE>
+<PRE>      <A HREF = "fix_property_atom.html">fix property/atom</A> per-atom properties:
       i_name = custom integer vector with name
-      d_name = custom integer vector with name
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all property/atom xs vx fx mux
+      d_name = custom integer vector with name 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all property/atom xs vx fx mux 
 compute 2 all property/atom type
-compute 1 all property/atom ix iy iz
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that simply stores atom attributes for each atom
+compute 1 all property/atom ix iy iz 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that simply stores atom attributes for each atom
 in the group.  This is useful so that the values can be used by other
-<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a> that take computes as
-inputs.  See for example, the <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a>,
-<a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>, <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a>,
-<a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>, and <a class="reference internal" href="variable.html"><em>atom-style variable</em></a> commands.</p>
-<p>The list of possible attributes is the same as that used by the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command, which describes their meaning, with some
-additional quantities that are only defined for certain <a class="reference internal" href="atom_style.html"><em>atom styles</em></a>.  Basically, this augmented list gives an
-input script access to any per-atom quantity stored by LAMMPS.</p>
-<p>The values are stored in a per-atom vector or array as discussed
+<A HREF = "Section_howto.html#howto_15">output commands</A> that take computes as
+inputs.  See for example, the <A HREF = "compute_reduce.html">compute reduce</A>,
+<A HREF = "fix_ave_atom.html">fix ave/atom</A>, <A HREF = "fix_ave_histo.html">fix ave/histo</A>,
+<A HREF = "fix_ave_spatial.html">fix ave/spatial</A>, and <A HREF = "variable.html">atom-style
+variable</A> commands.
+</P>
+<P>The list of possible attributes is the same as that used by the <A HREF = "dump.html">dump
+custom</A> command, which describes their meaning, with some
+additional quantities that are only defined for certain <A HREF = "atom_style.html">atom
+styles</A>.  Basically, this augmented list gives an
+input script access to any per-atom quantity stored by LAMMPS.
+</P>
+<P>The values are stored in a per-atom vector or array as discussed
 below.  Zeroes are stored for atoms not in the specified group or for
 quantities that are not defined for a particular particle in the group
-(e.g. <em>shapex</em> if the particle is not an ellipsoid).</p>
-<p>The additional quantities only accessible via this command, and not
-directly via the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command, are as follows.</p>
-<p><em>Shapex</em>, <em>shapey</em>, and <em>shapez</em> are defined for ellipsoidal particles
-and define the 3d shape of each particle.</p>
-<p><em>Quatw</em>, <em>quati</em>, <em>quatj</em>, and <em>quatk</em> are defined for ellipsoidal
+(e.g. <I>shapex</I> if the particle is not an ellipsoid).
+</P>
+<P>The additional quantities only accessible via this command, and not
+directly via the <A HREF = "dump.html">dump custom</A> command, are as follows.
+</P>
+<P><I>Shapex</I>, <I>shapey</I>, and <I>shapez</I> are defined for ellipsoidal particles
+and define the 3d shape of each particle.
+</P>
+<P><I>Quatw</I>, <I>quati</I>, <I>quatj</I>, and <I>quatk</I> are defined for ellipsoidal
 particles and body particles and store the 4-vector quaternion
-representing the orientation of each particle.  See the <a class="reference internal" href="set.html"><em>set</em></a>
-command for an explanation of the quaternion vector.</p>
-<p><em>End1x</em>, <em>end1y</em>, <em>end1z</em>, <em>end2x</em>, <em>end2y</em>, <em>end2z</em>, are defined for
-line segment particles and define the end points of each line segment.</p>
-<p><em>Corner1x</em>, <em>corner1y</em>, <em>corner1z</em>, <em>corner2x</em>, <em>corner2y</em>,
-<em>corner2z</em>, <em>corner3x</em>, <em>corner3y</em>, <em>corner3z</em>, are defined for
-triangular particles and define the corner points of each triangle.</p>
-<p><em>Nbonds</em> is available for all molecular atom styles and refers to the
+representing the orientation of each particle.  See the <A HREF = "set.html">set</A>
+command for an explanation of the quaternion vector.
+</P>
+<P><I>End1x</I>, <I>end1y</I>, <I>end1z</I>, <I>end2x</I>, <I>end2y</I>, <I>end2z</I>, are defined for
+line segment particles and define the end points of each line segment.
+</P>
+<P><I>Corner1x</I>, <I>corner1y</I>, <I>corner1z</I>, <I>corner2x</I>, <I>corner2y</I>,
+<I>corner2z</I>, <I>corner3x</I>, <I>corner3y</I>, <I>corner3z</I>, are defined for
+triangular particles and define the corner points of each triangle.
+</P>
+<P><I>Nbonds</I> is available for all molecular atom styles and refers to the
 number of explicit bonds assigned to an atom.  Note that if the
-<a class="reference internal" href="newton.html"><em>newton bond</em></a> command is set to <em>on</em>, which is the
+<A HREF = "newton.html">newton bond</A> command is set to <I>on</I>, which is the
 default, then every bond in the system is assigned to only one of the
 two atoms in the bond.  Thus a bond between atoms I,J may be tallied
-for either atom I or atom J.  If <a class="reference internal" href="newton.html"><em>newton bond off</em></a> is set,
-it will be tallied with both atom I and atom J.</p>
-<p>The <em>i_name</em> and <em>d_name</em> attributes refer to custom integer and
+for either atom I or atom J.  If <A HREF = "newton.html">newton bond off</A> is set,
+it will be tallied with both atom I and atom J.
+</P>
+<P>The <I>i_name</I> and <I>d_name</I> attributes refer to custom integer and
 floating-point properties that have been added to each atom via the
-<a class="reference internal" href="fix_property_atom.html"><em>fix property/atom</em></a> command.  When that command
+<A HREF = "fix_property_atom.html">fix property/atom</A> command.  When that command
 is used specific names are given to each attribute which are what is
-specified as the &#8220;name&#8221; portion of <em>i_name</em> or <em>d_name</em>.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a per-atom vector or per-atom array depending
+specified as the "name" portion of <I>i_name</I> or <I>d_name</I>.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a per-atom vector or per-atom array depending
 on the number of input values.  If a single input is specified, a
 per-atom vector is produced.  If two or more inputs are specified, a
 per-atom array is produced where the number of columns = the number of
 inputs.  The vector or array can be accessed by any command that uses
-per-atom values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The vector or array values will be in whatever <a class="reference internal" href="units.html"><em>units</em></a> the
+per-atom values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The vector or array values will be in whatever <A HREF = "units.html">units</A> the
 corresponding attribute is in, e.g. velocity units for vx, charge
-units for q, etc.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dump.html"><em>dump custom</em></a>, <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a>, <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>, <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>,
-<a class="reference internal" href="fix_property_atom.html"><em>fix property/atom</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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-      <script type="text/javascript" src="_static/doctools.js"></script>
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-</html>
\ No newline at end of file
+units for q, etc.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dump.html">dump custom</A>, <A HREF = "compute_reduce.html">compute reduce</A>, <A HREF = "fix_ave_atom.html">fix
+ave/atom</A>, <A HREF = "fix_ave_spatial.html">fix ave/spatial</A>,
+<A HREF = "fix_property_atom.html">fix property/atom</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_property_chunk.html b/doc/compute_property_chunk.html
index b1ed2e54f8..cf4cc03019 100644
--- a/doc/compute_property_chunk.html
+++ b/doc/compute_property_chunk.html
@@ -1,291 +1,127 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="compute-property-chunk-command">
-<span id="index-0"></span><h1>compute property/chunk command<a class="headerlink" href="#compute-property-chunk-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID property/chunk chunkID input1 input2 ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>property/chunk = style name of this compute command</li>
-<li>input = one or more attributes</li>
-</ul>
-<pre class="literal-block">
-attributes = count, id, coord1, coord2, coord3
-    count = # of atoms in chunk
-    id = original chunk IDs before compression by <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a>
-    coord123 = coordinates for spatial bins calculated by <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a>
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all property/chunk count
-compute 1 all property/chunk ID coord1
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that stores the specified attributes of chunks of
-atoms.</p>
-<p>In LAMMPS, chunks are collections of atoms defined by a <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command, which assigns each atom
+
+
+<HR>
+
+<H3>compute property/chunk command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID property/chunk chunkID input1 input2 ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>property/chunk = style name of this compute command 
+
+<LI>input = one or more attributes 
+
+<PRE>  attributes = count, id, coord1, coord2, coord3
+    count = # of atoms in chunk 
+    id = original chunk IDs before compression by <A HREF = "compute_chunk_atom.html">compute chunk/atom</A>
+    coord123 = coordinates for spatial bins calculated by <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all property/chunk count
+compute 1 all property/chunk ID coord1 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that stores the specified attributes of chunks of
+atoms.
+</P>
+<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
 as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> doc page and &#8220;<a class="reference internal" href="Section_howto.html#howto-23"><span>Section_howto 23</span></a> for details of how chunks can be
+molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
+23</A> for details of how chunks can be
 defined and examples of how they can be used to measure properties of
-a system.</p>
-<p>This compute calculates and stores the specified attributes of chunks
-as global data so they can be accessed by other <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a> and used in conjunction with
-other commands that generate per-chunk data, such as <a class="reference internal" href="compute_com_chunk.html"><em>compute com/chunk</em></a> or <a class="reference internal" href="compute_msd_chunk.html"><em>compute msd/chunk</em></a>.</p>
-<p>Note that only atoms in the specified group contribute to the
-calculation of the <em>count</em> attribute.  The <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command defines its own group;
+a system.
+</P>
+<P>This compute calculates and stores the specified attributes of chunks
+as global data so they can be accessed by other <A HREF = "Section_howto.html#howto_15">output
+commands</A> and used in conjunction with
+other commands that generate per-chunk data, such as <A HREF = "compute_com_chunk.html">compute
+com/chunk</A> or <A HREF = "compute_msd_chunk.html">compute
+msd/chunk</A>.
+</P>
+<P>Note that only atoms in the specified group contribute to the
+calculation of the <I>count</I> attribute.  The <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command defines its own group;
 atoms will have a chunk ID = 0 if they are not in that group,
 signifying they are not assigned to a chunk, and will thus also not
-contribute to this calculation.  You can specify the &#8220;all&#8221; group for
+contribute to this calculation.  You can specify the "all" group for
 this command if you simply want to include atoms with non-zero chunk
-IDs.</p>
-<p>The <em>count</em> attribute is the number of atoms in the chunk.</p>
-<p>The <em>id</em> attribute stores the original chunk ID for each chunk.  It
-can only be used if the <em>compress</em> keyword was set to <em>yes</em> for the
-<a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command referenced by
+IDs.
+</P>
+<P>The <I>count</I> attribute is the number of atoms in the chunk.
+</P>
+<P>The <I>id</I> attribute stores the original chunk ID for each chunk.  It
+can only be used if the <I>compress</I> keyword was set to <I>yes</I> for the
+<A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command referenced by
 chunkID.  This means that the original chunk IDs (e.g. molecule IDs)
 will have been compressed to remove chunk IDs with no atoms assigned
 to them.  Thus a compresed chunk ID of 3 may correspond to an original
-chunk ID (molecule ID in this case) of 415.  The <em>id</em> attribute will
-then be 415 for the 3rd chunk.</p>
-<p>The <em>coordN</em> attributes can only be used if a <em>binning</em> style was used
-in the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command referenced
-by chunkID.  For <em>bin/1d</em>, <em>bin/2d</em>, and <em>bin/3d</em> styles the attribute
+chunk ID (molecule ID in this case) of 415.  The <I>id</I> attribute will
+then be 415 for the 3rd chunk.
+</P>
+<P>The <I>coordN</I> attributes can only be used if a <I>binning</I> style was used
+in the <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command referenced
+by chunkID.  For <I>bin/1d</I>, <I>bin/2d</I>, and <I>bin/3d</I> styles the attribute
 is the center point of the bin in the corresponding dimension.  Style
-<em>bin/1d</em> only defines a <em>coord1</em> attribute.  Style <em>bin/2d</em> adds a
-<em>coord2</em> attribute.  Style <em>bin/3d</em> adds a <em>coord3</em> attribute.</p>
-<p>Note that if the value of the <em>units</em> keyword used in the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom command</em></a> is <em>box</em> or <em>lattice</em>, the
-<em>coordN</em> attributes will be in distance <a class="reference internal" href="units.html"><em>units</em></a>.  If the
-value of the <em>units</em> keyword is <em>reduced</em>, the <em>coordN</em> attributes
-will be in unitless reduced units (0-1).</p>
-<p>The simplest way to output the results of the compute property/chunk
-calculation to a file is to use the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>
-command, for example:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute cc1 all chunk/atom molecule
+<I>bin/1d</I> only defines a <I>coord1</I> attribute.  Style <I>bin/2d</I> adds a
+<I>coord2</I> attribute.  Style <I>bin/3d</I> adds a <I>coord3</I> attribute.
+</P>
+<P>Note that if the value of the <I>units</I> keyword used in the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom command</A> is <I>box</I> or <I>lattice</I>, the
+<I>coordN</I> attributes will be in distance <A HREF = "units.html">units</A>.  If the
+value of the <I>units</I> keyword is <I>reduced</I>, the <I>coordN</I> attributes
+will be in unitless reduced units (0-1).
+</P>
+<P>The simplest way to output the results of the compute property/chunk
+calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
+command, for example:
+</P>
+<PRE>compute cc1 all chunk/atom molecule
 compute myChunk1 all property/chunk cc1
 compute myChunk2 all com/chunk cc1
-fix 1 all ave/time 100 1 100 c_myChunk1 c_myChunk2 file tmp.out mode vector
-</pre></div>
-</div>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global vector or global array depending on
+fix 1 all ave/time 100 1 100 c_myChunk1 c_myChunk2 file tmp.out mode vector 
+</PRE>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global vector or global array depending on
 the number of input values.  The length of the vector or number of
-rows in the array is the number of chunks.</p>
-<p>This compute calculates a global vector or global array where the
-number of rows = the number of chunks <em>Nchunk</em> as calculated by the
-specified <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.  If a
+rows in the array is the number of chunks.
+</P>
+<P>This compute calculates a global vector or global array where the
+number of rows = the number of chunks <I>Nchunk</I> as calculated by the
+specified <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command.  If a
 single input is specified, a global vector is produced.  If two or
 more inputs are specified, a global array is produced where the number
 of columns = the number of inputs.  The vector or array can be
 accessed by any command that uses global values from a compute as
-input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview
-of LAMMPS output options.</p>
-<p>The vector or array values are &#8220;intensive&#8221;.  The values will be
-unitless or in the units discussed above.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
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-          </div>
-          <footer>
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+input.  See <A HREF = "Section_howto.html#howto_15">this section</A> for an overview
+of LAMMPS output options.
+</P>
+<P>The vector or array values are "intensive".  The values will be
+unitless or in the units discussed above.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_ave_chunk.html">fix ave/chunk</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_property_local.html b/doc/compute_property_local.html
index 6880ac42ce..440fa21fe2 100644
--- a/doc/compute_property_local.html
+++ b/doc/compute_property_local.html
@@ -1,150 +1,34 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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-            
-  <div class="section" id="compute-property-local-command">
-<span id="index-0"></span><h1>compute property/local command<a class="headerlink" href="#compute-property-local-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID property/local input1 input2 ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>property/local = style name of this compute command</li>
-<li>input = one or more attributes</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>possible attributes = natom1 natom2 ntype1 ntype2
-                     patom1 patom2 ptype1 ptype2
+
+
+<HR>
+
+<H3>compute property/local command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID property/local input1 input2 ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>property/local = style name of this compute command 
+
+<LI>input = one or more attributes 
+
+<PRE>  possible attributes = natom1 natom2 ntype1 ntype2
+		        patom1 patom2 ptype1 ptype2
                         batom1 batom2 btype
                         aatom1 aatom2 aatom3 atype
                         datom1 datom2 datom3 dtype
-                        iatom1 iatom2 iatom3 itype
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>natom1, natom2 = IDs of 2 atoms in each pair (within neighbor cutoff)
+                        iatom1 iatom2 iatom3 itype 
+</PRE>
+<PRE>     natom1, natom2 = IDs of 2 atoms in each pair (within neighbor cutoff)
      ntype1, ntype2 = type of 2 atoms in each pair (within neighbor cutoff)
      patom1, patom2 = IDs of 2 atoms in each pair (within force cutoff)
      ptype1, ptype2 = type of 2 atoms in each pair (within force cutoff)
@@ -155,167 +39,113 @@
      datom1, datom2, datom3, datom4 = IDs of 4 atoms in each dihedral
      dtype = dihedral type of each dihedral
      iatom1, iatom2, iatom3, iatom4 = IDs of 4 atoms in each improper
-     itype = improper type of each improper
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all property/local btype batom1 batom2
-compute 1 all property/local atype aatom2
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that stores the specified attributes as local
-data so it can be accessed by other <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  If the input attributes refer
+     itype = improper type of each improper 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all property/local btype batom1 batom2
+compute 1 all property/local atype aatom2 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that stores the specified attributes as local
+data so it can be accessed by other <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  If the input attributes refer
 to bond information, then the number of datums generated, aggregated
 across all processors, equals the number of bonds in the system.
-Ditto for pairs, angles, etc.</p>
-<p>If multiple input attributes are specified then they must all generate
+Ditto for pairs, angles, etc.
+</P>
+<P>If multiple input attributes are specified then they must all generate
 the same amount of information, so that the resulting local array has
 the same number of rows for each column.  This means that only bond
 attributes can be specified together, or angle attributes, etc.  Bond
 and angle attributes can not be mixed in the same compute
-property/local command.</p>
-<p>If the inputs are pair attributes, the local data is generated by
+property/local command.
+</P>
+<P>If the inputs are pair attributes, the local data is generated by
 looping over the pairwise neighbor list.  Info about an individual
 pairwise interaction will only be included if both atoms in the pair
-are in the specified compute group.  For <em>natom1</em> and <em>natom2</em>, all
+are in the specified compute group.  For <I>natom1</I> and <I>natom2</I>, all
 atom pairs in the neighbor list are considered (out to the neighbor
-cutoff = force cutoff + <a class="reference internal" href="neighbor.html"><em>neighbor skin</em></a>).  For <em>patom1</em>
-and <em>patom2</em>, the distance between the atoms must be less than the
+cutoff = force cutoff + <A HREF = "neighbor.html">neighbor skin</A>).  For <I>patom1</I>
+and <I>patom2</I>, the distance between the atoms must be less than the
 force cutoff distance for that pair to be included, as defined by the
-<a class="reference internal" href="pair_style.html"><em>pair_style</em></a> and <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>
-commands.</p>
-<p>If the inputs are bond, angle, etc attributes, the local data is
+<A HREF = "pair_style.html">pair_style</A> and <A HREF = "pair_coeff.html">pair_coeff</A>
+commands.
+</P>
+<P>If the inputs are bond, angle, etc attributes, the local data is
 generated by looping over all the atoms owned on a processor and
 extracting bond, angle, etc info.  For bonds, info about an individual
 bond will only be included if both atoms in the bond are in the
-specified compute group.  Likewise for angles, dihedrals, etc.</p>
-<p>For bonds and angles, a bonds/angles that have been broken by setting
+specified compute group.  Likewise for angles, dihedrals, etc.
+</P>
+<P>For bonds and angles, a bonds/angles that have been broken by setting
 their bond/angle type to 0 will not be included.  Bonds/angles that
-have been turned off (see the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> or
-<a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a> commands) by setting their bond/angle
+have been turned off (see the <A HREF = "fix_shake.html">fix shake</A> or
+<A HREF = "delete_bonds.html">delete_bonds</A> commands) by setting their bond/angle
 type negative are written into the file.  This is consistent with the
-<a class="reference internal" href="compute_bond_local.html"><em>compute bond/local</em></a> and <a class="reference internal" href="compute_angle_local.html"><em>compute angle/local</em></a> commands</p>
-<p>Note that as atoms migrate from processor to processor, there will be
+<A HREF = "compute_bond_local.html">compute bond/local</A> and <A HREF = "compute_angle_local.html">compute
+angle/local</A> commands
+</P>
+<P>Note that as atoms migrate from processor to processor, there will be
 no consistent ordering of the entries within the local vector or array
 from one timestep to the next.  The only consistency that is
 guaranteed is that the ordering on a particular timestep will be the
 same for local vectors or arrays generated by other compute commands.
-For example, output from the <a class="reference internal" href="compute_bond_local.html"><em>compute bond/local</em></a> command can be combined with bond
-atom indices from this command and output by the <a class="reference internal" href="dump.html"><em>dump local</em></a> command in a consistent way.</p>
-<p>The <em>natom1</em> and <em>natom2</em>, or <em>patom1</em> and <em>patom2</em> attributes refer
+For example, output from the <A HREF = "compute_bond_local.html">compute
+bond/local</A> command can be combined with bond
+atom indices from this command and output by the <A HREF = "dump.html">dump
+local</A> command in a consistent way.
+</P>
+<P>The <I>natom1</I> and <I>natom2</I>, or <I>patom1</I> and <I>patom2</I> attributes refer
 to the atom IDs of the 2 atoms in each pairwise interaction computed
-by the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> command.  The <em>ntype1</em> and
-<em>ntype2</em>, or <em>ptype1</em> and <em>ptype2</em> attributes refer to the atom types
-of the 2 atoms in each pairwise interaction.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">For pairs, if two atoms I,J are involved in 1-2, 1-3,
+by the <A HREF = "pair_style.html">pair_style</A> command.  The <I>ntype1</I> and
+<I>ntype2</I>, or <I>ptype1</I> and <I>ptype2</I> attributes refer to the atom types
+of the 2 atoms in each pairwise interaction.
+</P>
+<P>IMPORTANT NOTE: For pairs, if two atoms I,J are involved in 1-2, 1-3,
 1-4 interactions within the molecular topology, their pairwise
 interaction may be turned off, and thus they may not appear in the
 neighbor list, and will not be part of the local data created by this
 command.  More specifically, this may be true of I,J pairs with a
 weighting factor of 0.0; pairs with a non-zero weighting factor are
 included.  The weighting factors for 1-2, 1-3, and 1-4 pairwise
-interactions are set by the <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a>
-command.</p>
-</div>
-<p>The <em>batom1</em> and <em>batom2</em> attributes refer to the atom IDs of the 2
-atoms in each <a class="reference internal" href="bond_style.html"><em>bond</em></a>.  The <em>btype</em> attribute refers to
+interactions are set by the <A HREF = "special_bonds.html">special_bonds</A>
+command.
+</P>
+<P>The <I>batom1</I> and <I>batom2</I> attributes refer to the atom IDs of the 2
+atoms in each <A HREF = "bond_style.html">bond</A>.  The <I>btype</I> attribute refers to
 the type of the bond, from 1 to Nbtypes = # of bond types.  The number
 of bond types is defined in the data file read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command.</p>
-<p>The attributes that start with &#8220;a&#8221;, &#8220;d&#8221;, &#8220;i&#8221;, refer to similar values
-for <a class="reference internal" href="angle_style.html"><em>angles</em></a>, <a class="reference internal" href="dihedral_style.html"><em>dihedrals</em></a>, and
-<a class="reference internal" href="improper_style.html"><em>impropers</em></a>.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a local vector or local array depending on the
+<A HREF = "read_data.html">read_data</A> command.
+</P>
+<P>The attributes that start with "a", "d", "i", refer to similar values
+for <A HREF = "angle_style.html">angles</A>, <A HREF = "dihedral_style.html">dihedrals</A>, and
+<A HREF = "improper_style.html">impropers</A>.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a local vector or local array depending on the
 number of input values.  The length of the vector or number of rows in
 the array is the number of bonds, angles, etc.  If a single input is
 specified, a local vector is produced.  If two or more inputs are
 specified, a local array is produced where the number of columns = the
 number of inputs.  The vector or array can be accessed by any command
-that uses local values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The vector or array values will be integers that correspond to the
-specified attribute.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dump.html"><em>dump local</em></a>, <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
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+that uses local values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The vector or array values will be integers that correspond to the
+specified attribute.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dump.html">dump local</A>, <A HREF = "compute_reduce.html">compute reduce</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_rdf.html b/doc/compute_rdf.html
index 2852014ef7..c2af825cc2 100644
--- a/doc/compute_rdf.html
+++ b/doc/compute_rdf.html
@@ -1,329 +1,154 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="compute-rdf-command">
-<span id="index-0"></span><h1>compute rdf command<a class="headerlink" href="#compute-rdf-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID rdf Nbin itype1 jtype1 itype2 jtype2 ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>rdf = style name of this compute command</li>
-<li>Nbin = number of RDF bins</li>
-<li>itypeN = central atom type for Nth RDF histogram (see asterisk form below)</li>
-<li>jtypeN = distribution atom type for Nth RDF histogram (see asterisk form below)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all rdf 100
+
+
+<HR>
+
+<H3>compute rdf command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID rdf Nbin itype1 jtype1 itype2 jtype2 ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>rdf = style name of this compute command
+<LI>Nbin = number of RDF bins
+<LI>itypeN = central atom type for Nth RDF histogram (see asterisk form below)
+<LI>jtypeN = distribution atom type for Nth RDF histogram (see asterisk form below) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all rdf 100
 compute 1 all rdf 100 1 1
 compute 1 all rdf 100 * 3
 compute 1 fluid rdf 500 1 1 1 2 2 1 2 2
-compute 1 fluid rdf 500 1*3 2 5 *10
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the radial distribution function
+compute 1 fluid rdf 500 1*3 2 5 *10 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the radial distribution function
 (RDF), also called g(r), and the coordination number for a group of
 particles.  Both are calculated in histogram form by binning pairwise
-distances into <em>Nbin</em> bins from 0.0 to the maximum force cutoff
-defined by the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> command.  The bins are of
+distances into <I>Nbin</I> bins from 0.0 to the maximum force cutoff
+defined by the <A HREF = "pair_style.html">pair_style</A> command.  The bins are of
 uniform size in radial distance.  Thus a single bin encompasses a thin
-shell of distances in 3d and a thin ring of distances in 2d.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you have a bonded system, then the settings of
-<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command can remove pairwise
+shell of distances in 3d and a thin ring of distances in 2d.
+</P>
+<P>IMPORTANT NOTE: If you have a bonded system, then the settings of
+<A HREF = "special_bonds.html">special_bonds</A> command can remove pairwise
 interactions between atoms in the same bond, angle, or dihedral.  This
-is the default setting for the <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a>
+is the default setting for the <A HREF = "special_bonds.html">special_bonds</A>
 command, and means those pairwise interactions do not appear in the
 neighbor list.  Because this fix uses the neighbor list, it also means
 those pairs will not be included in the RDF.  One way to get around
-this, is to write a dump file, and use the <a class="reference internal" href="rerun.html"><em>rerun</em></a> command
+this, is to write a dump file, and use the <A HREF = "rerun.html">rerun</A> command
 to compute the RDF for snapshots in the dump file.  The rerun script
-can use a <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command that includes all
-pairs in the neighbor list.</p>
-</div>
-<p>The <em>itypeN</em> and <em>jtypeN</em> arguments are optional.  These arguments
+can use a <A HREF = "special_bonds.html">special_bonds</A> command that includes all
+pairs in the neighbor list.
+</P>
+<P>The <I>itypeN</I> and <I>jtypeN</I> arguments are optional.  These arguments
 must come in pairs.  If no pairs are listed, then a single histogram
 is computed for g(r) between all atom types.  If one or more pairs are
 listed, then a separate histogram is generated for each
-<em>itype</em>,*jtype* pair.</p>
-<p>The <em>itypeN</em> and <em>jtypeN</em> settings can be specified in one of two
+<I>itype</I>,<I>jtype</I> pair.
+</P>
+<P>The <I>itypeN</I> and <I>jtypeN</I> settings can be specified in one of two
 ways.  An explicit numeric value can be used, as in the 4th example
 above.  Or a wild-card asterisk can be used to specify a range of atom
-types.  This takes the form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N = the
+types.  This takes the form "*" or "*n" or "n*" or "m*n".  If N = the
 number of atom types, then an asterisk with no numeric values means
 all types from 1 to N.  A leading asterisk means all types from 1 to n
 (inclusive).  A trailing asterisk means all types from n to N
 (inclusive).  A middle asterisk means all types from m to n
-(inclusive).</p>
-<p>If both <em>itypeN</em> and <em>jtypeN</em> are single values, as in the 4th example
-above, this means that a g(r) is computed where atoms of type <em>itypeN</em>
-are the central atom, and atoms of type <em>jtypeN</em> are the distribution
-atom.  If either <em>itypeN</em> and <em>jtypeN</em> represent a range of values via
+(inclusive).
+</P>
+<P>If both <I>itypeN</I> and <I>jtypeN</I> are single values, as in the 4th example
+above, this means that a g(r) is computed where atoms of type <I>itypeN</I>
+are the central atom, and atoms of type <I>jtypeN</I> are the distribution
+atom.  If either <I>itypeN</I> and <I>jtypeN</I> represent a range of values via
 the wild-card asterisk, as in the 5th example above, this means that a
 g(r) is computed where atoms of any of the range of types represented
-by <em>itypeN</em> are the central atom, and atoms of any of the range of
-types represented by <em>jtypeN</em> are the distribution atom.</p>
-<p>Pairwise distances are generated by looping over a pairwise neighbor
-list, just as they would be in a <a class="reference internal" href="pair_style.html"><em>pair_style</em></a>
+by <I>itypeN</I> are the central atom, and atoms of any of the range of
+types represented by <I>jtypeN</I> are the distribution atom.
+</P>
+<P>Pairwise distances are generated by looping over a pairwise neighbor
+list, just as they would be in a <A HREF = "pair_style.html">pair_style</A>
 computation.  The distance between two atoms I and J is included in a
-specific histogram if the following criteria are met:</p>
-<ul class="simple">
-<li>atoms I,J are both in the specified compute group</li>
-<li>the distance between atoms I,J is less than the maximum force cutoff</li>
-<li>the type of the I atom matches itypeN (one or a range of types)</li>
-<li>the type of the J atom matches jtypeN (one or a range of types)</li>
-</ul>
-<p>It is OK if a particular pairwise distance is included in more than
-one individual histogram, due to the way the <em>itypeN</em> and <em>jtypeN</em>
-arguments are specified.</p>
-<p>The g(r) value for a bin is calculated from the histogram count by
+specific histogram if the following criteria are met:
+</P>
+<UL><LI>atoms I,J are both in the specified compute group
+<LI>the distance between atoms I,J is less than the maximum force cutoff
+<LI>the type of the I atom matches itypeN (one or a range of types)
+<LI>the type of the J atom matches jtypeN (one or a range of types) 
+</UL>
+<P>It is OK if a particular pairwise distance is included in more than
+one individual histogram, due to the way the <I>itypeN</I> and <I>jtypeN</I>
+arguments are specified.
+</P>
+<P>The g(r) value for a bin is calculated from the histogram count by
 scaling it by the idealized number of how many counts there would be
-if atoms of type <em>jtypeN</em> were uniformly distributed.  Thus it
-involves the count of <em>itypeN</em> atoms, the count of <em>jtypeN</em> atoms, the
-volume of the entire simulation box, and the volume of the bin&#8217;s thin
-shell in 3d (or the area of the bin&#8217;s thin ring in 2d).</p>
-<p>A coordination number coord(r) is also calculated, which is the number
-of atoms of type <em>jtypeN</em> within the current bin or closer, averaged
-over atoms of type <em>itypeN</em>.  This is calculated as the area- or
+if atoms of type <I>jtypeN</I> were uniformly distributed.  Thus it
+involves the count of <I>itypeN</I> atoms, the count of <I>jtypeN</I> atoms, the
+volume of the entire simulation box, and the volume of the bin's thin
+shell in 3d (or the area of the bin's thin ring in 2d).
+</P>
+<P>A coordination number coord(r) is also calculated, which is the number
+of atoms of type <I>jtypeN</I> within the current bin or closer, averaged
+over atoms of type <I>itypeN</I>.  This is calculated as the area- or
 volume-weighted sum of g(r) values over all bins up to and including
 the current bin, multiplied by the global average volume density of
-atoms of type jtypeN.</p>
-<p>The simplest way to output the results of the compute rdf calculation
-to a file is to use the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command, for
-example:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute myRDF all rdf 50
-fix 1 all ave/time 100 1 100 c_myRDF file tmp.rdf mode vector
-</pre></div>
-</div>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global array with the number of rows =
-<em>Nbins</em>, and the number of columns = 1 + 2*Npairs, where Npairs is the
+atoms of type jtypeN.
+</P>
+<P>The simplest way to output the results of the compute rdf calculation
+to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A> command, for
+example:
+</P>
+<PRE>compute myRDF all rdf 50
+fix 1 all ave/time 100 1 100 c_myRDF file tmp.rdf mode vector 
+</PRE>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global array with the number of rows =
+<I>Nbins</I>, and the number of columns = 1 + 2*Npairs, where Npairs is the
 number of I,J pairings specified.  The first column has the bin
 coordinate (center of the bin), Each successive set of 2 columns has
-the g(r) and coord(r) values for a specific set of <em>itypeN</em> versus
-<em>jtypeN</em> interactions, as described above.  These values can be used
+the g(r) and coord(r) values for a specific set of <I>itypeN</I> versus
+<I>jtypeN</I> interactions, as described above.  These values can be used
 by any command that uses a global values from a compute as input.  See
-<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
-LAMMPS output options.</p>
-<p>The array values calculated by this compute are all &#8220;intensive&#8221;.</p>
-<p>The first column of array values will be in distance
-<a class="reference internal" href="units.html"><em>units</em></a>.  The g(r) columns of array values are normalized
-numbers &gt;= 0.0.  The coordination number columns of array values are
-also numbers &gt;= 0.0.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>The RDF is not computed for distances longer than the force cutoff,
-since processors (in parallel) don&#8217;t know about atom coordinates for
+<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
+LAMMPS output options.
+</P>
+<P>The array values calculated by this compute are all "intensive".
+</P>
+<P>The first column of array values will be in distance
+<A HREF = "units.html">units</A>.  The g(r) columns of array values are normalized
+numbers >= 0.0.  The coordination number columns of array values are
+also numbers >= 0.0.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>The RDF is not computed for distances longer than the force cutoff,
+since processors (in parallel) don't know about atom coordinates for
 atoms further away than that distance.  If you want an RDF for larger
-distances, you can use the <a class="reference internal" href="rerun.html"><em>rerun</em></a> command to post-process
+distances, you can use the <A HREF = "rerun.html">rerun</A> command to post-process
 a dump file. The definition of g(r) used by LAMMPS is only appropriate
 for characterizing atoms that are uniformly distributed throughout the
 simulation cell. In such cases, the coordination number is still
 correct and meaningful.  As an example, if a large simulation cell
-contains only one atom of type <em>itypeN</em> and one of <em>jtypeN</em>, then g(r)
+contains only one atom of type <I>itypeN</I> and one of <I>jtypeN</I>, then g(r)
 will register an arbitrarily large spike at whatever distance they
 happen to be at, and zero everywhere else.  coord(r) will show a step
-change from zero to one at the location of the spike in g(r).</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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+change from zero to one at the location of the spike in g(r).
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_ave_time.html">fix ave/time</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_reduce.html b/doc/compute_reduce.html
index abe0a590e3..ce267fe4e5 100644
--- a/doc/compute_reduce.html
+++ b/doc/compute_reduce.html
@@ -1,201 +1,84 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="compute-reduce-command">
-<span id="index-0"></span><h1>compute reduce command<a class="headerlink" href="#compute-reduce-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="compute-reduce-region-command">
-<h1>compute reduce/region command<a class="headerlink" href="#compute-reduce-region-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID style arg mode input1 input2 ... keyword args ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>style = <em>reduce</em> or <em>reduce/region</em></li>
-</ul>
-<pre class="literal-block">
-<em>reduce</em> arg = none
-  <em>reduce/region</em> arg = region-ID
-    region-ID = ID of region to use for choosing atoms
-</pre>
-<ul class="simple">
-<li>mode = <em>sum</em> or <em>min</em> or <em>max</em> or <em>ave</em> or <em>sumsq</em> or <em>avesq</em></li>
-<li>one or more inputs can be listed</li>
-<li>input = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[N], f_ID, f_ID[N], v_name</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>x,y,z,vx,vy,vz,fx,fy,fz = atom attribute (position, velocity, force component)
+
+
+<HR>
+
+<H3>compute reduce command 
+</H3>
+<H3>compute reduce/region command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID style arg mode input1 input2 ... keyword args ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>style = <I>reduce</I> or <I>reduce/region</I> 
+
+<PRE>  <I>reduce</I> arg = none
+  <I>reduce/region</I> arg = region-ID
+    region-ID = ID of region to use for choosing atoms 
+</PRE>
+<LI>mode = <I>sum</I> or <I>min</I> or <I>max</I> or <I>ave</I> or <I>sumsq</I> or <I>avesq</I> 
+
+<LI>one or more inputs can be listed 
+
+<LI>input = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[N], f_ID, f_ID[N], v_name 
+
+<PRE>  x,y,z,vx,vy,vz,fx,fy,fz = atom attribute (position, velocity, force component)
   c_ID = per-atom or local vector calculated by a compute with ID
   c_ID[I] = Ith column of per-atom or local array calculated by a compute with ID
   f_ID = per-atom or local vector calculated by a fix with ID
   f_ID[I] = Ith column of per-atom or local array calculated by a fix with ID
-  v_name = per-atom vector calculated by an atom-style variable with name
-</pre></div>
-</div>
-<ul class="simple">
-<li>zero or more keyword/args pairs may be appended</li>
-<li>keyword = <em>replace</em></li>
-</ul>
-<pre class="literal-block">
-<em>replace</em> args = vec1 vec2
+  v_name = per-atom vector calculated by an atom-style variable with name 
+</PRE>
+<LI>zero or more keyword/args pairs may be appended 
+
+<LI>keyword = <I>replace</I> 
+
+<PRE>  <I>replace</I> args = vec1 vec2
     vec1 = reduced value from this input vector will be replaced
-    vec2 = replace it with vec1[N] where N is index of max/min value from vec2
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all reduce sum c_force
+    vec2 = replace it with vec1[N] where N is index of max/min value from vec2 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all reduce sum c_force
 compute 1 all reduce/region subbox sum c_force
 compute 2 all reduce min c_press[2] f_ave v_myKE
-compute 3 fluid reduce max c_index[1] c_index[2] c_dist replace 1 3 replace 2 3
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a calculation that &#8220;reduces&#8221; one or more vector inputs into
+compute 3 fluid reduce max c_index[1] c_index[2] c_dist replace 1 3 replace 2 3 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a calculation that "reduces" one or more vector inputs into
 scalar values, one per listed input.  The inputs can be per-atom or
 local quantities; they cannot be global quantities.  Atom attributes
-are per-atom quantities, <a class="reference internal" href="compute.html"><em>computes</em></a> and <a class="reference internal" href="fix.html"><em>fixes</em></a>
-may generate any of the three kinds of quantities, and <a class="reference internal" href="variable.html"><em>atom-style variables</em></a> generate per-atom quantities.  See the
-<a class="reference external" href="variable">variable</a> command and its special functions which can
+are per-atom quantities, <A HREF = "compute.html">computes</A> and <A HREF = "fix.html">fixes</A>
+may generate any of the three kinds of quantities, and <A HREF = "variable.html">atom-style
+variables</A> generate per-atom quantities.  See the
+<A HREF = "variable">variable</A> command and its special functions which can
 perform the same operations as the compute reduce command on global
-vectors.</p>
-<p>The reduction operation is specified by the <em>mode</em> setting.  The <em>sum</em>
-option adds the values in the vector into a global total.  The <em>min</em>
-or <em>max</em> options find the minimum or maximum value across all vector
-values.  The <em>ave</em> setting adds the vector values into a global total,
-then divides by the number of values in the vector.  The <em>sumsq</em>
+vectors.
+</P>
+<P>The reduction operation is specified by the <I>mode</I> setting.  The <I>sum</I>
+option adds the values in the vector into a global total.  The <I>min</I>
+or <I>max</I> options find the minimum or maximum value across all vector
+values.  The <I>ave</I> setting adds the vector values into a global total,
+then divides by the number of values in the vector.  The <I>sumsq</I>
 option sums the square of the values in the vector into a global
-total.  The <em>avesq</em> setting does the same as <em>sumsq</em>, then divdes the
+total.  The <I>avesq</I> setting does the same as <I>sumsq</I>, then divdes the
 sum of squares by the number of values.  The last two options can be
 useful for calculating the variance of some quantity, e.g. variance =
-sumsq - ave^2.</p>
-<p>Each listed input is operated on independently.  For per-atom inputs,
+sumsq - ave^2.
+</P>
+<P>Each listed input is operated on independently.  For per-atom inputs,
 the group specified with this command means only atoms within the
 group contribute to the result.  For per-atom inputs, if the compute
 reduce/region command is used, the atoms must also currently be within
@@ -203,159 +86,115 @@ the region.  Note that an input that produces per-atom quantities may
 define its own group which affects the quantities it returns.  For
 example, if a compute is used as an input which generates a per-atom
 vector, it will generate values of 0.0 for atoms that are not in the
-group specified for that compute.</p>
-<p>Each listed input can be an atom attribute (position, velocity, force
-component) or can be the result of a <a class="reference internal" href="compute.html"><em>compute</em></a> or
-<a class="reference internal" href="fix.html"><em>fix</em></a> or the evaluation of an atom-style
-<a class="reference internal" href="variable.html"><em>variable</em></a>.</p>
-<p>The atom attribute values (x,y,z,vx,vy,vz,fx,fy,fz) are
+group specified for that compute.
+</P>
+<P>Each listed input can be an atom attribute (position, velocity, force
+component) or can be the result of a <A HREF = "compute.html">compute</A> or
+<A HREF = "fix.html">fix</A> or the evaluation of an atom-style
+<A HREF = "variable.html">variable</A>.
+</P>
+<P>The atom attribute values (x,y,z,vx,vy,vz,fx,fy,fz) are
 self-explanatory.  Note that other atom attributes can be used as
-inputs to this fix by using the <a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a> command and then specifying
-an input value from that compute.</p>
-<p>If a value begins with &#8220;<a href="#id1"><span class="problematic" id="id2">c_</span></a>&#8221;, a compute ID must follow which has been
+inputs to this fix by using the <A HREF = "compute_property_atom.html">compute
+property/atom</A> command and then specifying
+an input value from that compute.
+</P>
+<P>If a value begins with "c_", a compute ID must follow which has been
 previously defined in the input script.  Computes can generate
 per-atom or local quantities.  See the individual
-<a class="reference internal" href="compute.html"><em>compute</em></a> doc page for details.  If no bracketed integer
+<A HREF = "compute.html">compute</A> doc page for details.  If no bracketed integer
 is appended, the vector calculated by the compute is used.  If a
 bracketed integer is appended, the Ith column of the array calculated
 by the compute is used.  Users can also write code for their own
-compute styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
-<p>If a value begins with &#8220;<a href="#id3"><span class="problematic" id="id4">f_</span></a>&#8221;, a fix ID must follow which has been
+compute styles and <A HREF = "Section_modify.html">add them to LAMMPS</A>.
+</P>
+<P>If a value begins with "f_", a fix ID must follow which has been
 previously defined in the input script.  Fixes can generate per-atom
-or local quantities.  See the individual <a class="reference internal" href="fix.html"><em>fix</em></a> doc page for
+or local quantities.  See the individual <A HREF = "fix.html">fix</A> doc page for
 details.  Note that some fixes only produce their values on certain
 timesteps, which must be compatible with when compute reduce
 references the values, else an error results.  If no bracketed integer
 is appended, the vector calculated by the fix is used.  If a bracketed
 integer is appended, the Ith column of the array calculated by the fix
-is used.  Users can also write code for their own fix style and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
-<p>If a value begins with &#8220;<a href="#id5"><span class="problematic" id="id6">v_</span></a>&#8221;, a variable name must follow which has
+is used.  Users can also write code for their own fix style and <A HREF = "Section_modify.html">add
+them to LAMMPS</A>.
+</P>
+<P>If a value begins with "v_", a variable name must follow which has
 been previously defined in the input script.  It must be an
-<a class="reference internal" href="variable.html"><em>atom-style variable</em></a>.  Atom-style variables can
+<A HREF = "variable.html">atom-style variable</A>.  Atom-style variables can
 reference thermodynamic keywords and various per-atom attributes, or
 invoke other computes, fixes, or variables when they are evaluated, so
 this is a very general means of generating per-atom quantities to
-reduce.</p>
-<hr class="docutils" />
-<p>If the <em>replace</em> keyword is used, two indices <em>vec1</em> and <em>vec2</em> are
+reduce.
+</P>
+<HR>
+
+<P>If the <I>replace</I> keyword is used, two indices <I>vec1</I> and <I>vec2</I> are
 specified, where each index ranges from 1 to the # of input values.
-The replace keyword can only be used if the <em>mode</em> is <em>min</em> or <em>max</em>.
-It works as follows.  A min/max is computed as usual on the <em>vec2</em>
-input vector.  The index N of that value within <em>vec2</em> is also stored.
-Then, instead of performing a min/max on the <em>vec1</em> input vector, the
-stored index is used to select the Nth element of the <em>vec1</em> vector.</p>
-<p>Thus, for example, if you wish to use this compute to find the bond
-with maximum stretch, you can do it as follows:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all property/local batom1 batom2
-compute      2 all bond/local dist
-compute      3 all reduce max c_1[1] c_1[2] c_2 replace 1 3 replace 2 3
-thermo_style custom step temp c_3[1] c_3[2] c_3[3]
-</pre></div>
-</div>
-<p>The first two input values in the compute reduce command are vectors
-with the IDs of the 2 atoms in each bond, using the <a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a> command.  The last input
-value is bond distance, using the <a class="reference internal" href="compute_bond_local.html"><em>compute bond/local</em></a> command.  Instead of taking the
+The replace keyword can only be used if the <I>mode</I> is <I>min</I> or <I>max</I>.
+It works as follows.  A min/max is computed as usual on the <I>vec2</I>
+input vector.  The index N of that value within <I>vec2</I> is also stored.
+Then, instead of performing a min/max on the <I>vec1</I> input vector, the
+stored index is used to select the Nth element of the <I>vec1</I> vector.
+</P>
+<P>Thus, for example, if you wish to use this compute to find the bond
+with maximum stretch, you can do it as follows:
+</P>
+<PRE>compute 1 all property/local batom1 batom2
+compute	2 all bond/local dist
+compute	3 all reduce max c_1[1] c_1[2] c_2 replace 1 3 replace 2 3
+thermo_style custom step temp c_3[1] c_3[2] c_3[3] 
+</PRE>
+<P>The first two input values in the compute reduce command are vectors
+with the IDs of the 2 atoms in each bond, using the <A HREF = "compute_property_local.html">compute
+property/local</A> command.  The last input
+value is bond distance, using the <A HREF = "compute_bond_local.html">compute
+bond/local</A> command.  Instead of taking the
 max of the two atom ID vectors, which does not yield useful
-information in this context, the <em>replace</em> keywords will extract the
+information in this context, the <I>replace</I> keywords will extract the
 atom IDs for the two atoms in the bond of maximum stretch.  These atom
-IDs and the bond stretch will be printed with thermodynamic output.</p>
-<hr class="docutils" />
-<p>If a single input is specified this compute produces a global scalar
+IDs and the bond stretch will be printed with thermodynamic output.
+</P>
+<HR>
+
+<P>If a single input is specified this compute produces a global scalar
 value.  If multiple inputs are specified, this compute produces a
 global vector of values, the length of which is equal to the number of
-inputs specified.</p>
-<p>As discussed below, for the <em>sum</em> and <em>sumsq</em> modes, the value(s)
-produced by this compute are all &#8220;extensive&#8221;, meaning their value
+inputs specified.
+</P>
+<P>As discussed below, for the <I>sum</I> and <I>sumsq</I> modes, the value(s)
+produced by this compute are all "extensive", meaning their value
 scales linearly with the number of atoms involved.  If normalized
-values are desired, this compute can be accessed by the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command with <a class="reference internal" href="thermo_modify.html"><em>thermo_modify norm yes</em></a> set as an option.  Or it can be accessed by a
-<a class="reference internal" href="variable.html"><em>variable</em></a> that divides by the appropriate atom count.</p>
-<hr class="docutils" />
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar if a single input value is
+values are desired, this compute can be accessed by the <A HREF = "thermo_style.html">thermo_style
+custom</A> command with <A HREF = "thermo_modify.html">thermo_modify norm
+yes</A> set as an option.  Or it can be accessed by a
+<A HREF = "variable.html">variable</A> that divides by the appropriate atom count.
+</P>
+<HR>
+
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar if a single input value is
 specified or a global vector of length N where N is the number of
 inputs, and which can be accessed by indices 1 to N.  These values can
 be used by any command that uses global scalar or vector values from a
-compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a>
-for an overview of LAMMPS output options.</p>
-<p>All the scalar or vector values calculated by this compute are
-&#8220;intensive&#8221;, except when the <em>sum</em> or <em>sumsq</em> modes are used on
+compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A>
+for an overview of LAMMPS output options.
+</P>
+<P>All the scalar or vector values calculated by this compute are
+"intensive", except when the <I>sum</I> or <I>sumsq</I> modes are used on
 per-atom or local vectors, in which case the calculated values are
-&#8220;extensive&#8221;.</p>
-<p>The scalar or vector values will be in whatever <a class="reference internal" href="units.html"><em>units</em></a> the
-quantities being reduced are in.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="fix.html"><em>fix</em></a>, <a class="reference internal" href="variable.html"><em>variable</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
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-        &copy; Copyright .
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\ No newline at end of file
+"extensive".
+</P>
+<P>The scalar or vector values will be in whatever <A HREF = "units.html">units</A> the
+quantities being reduced are in.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute.html">compute</A>, <A HREF = "fix.html">fix</A>, <A HREF = "variable.html">variable</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_saed.html b/doc/compute_saed.html
index 537047bd2a..c99d3ae823 100644
--- a/doc/compute_saed.html
+++ b/doc/compute_saed.html
@@ -1,364 +1,191 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="compute-saed-command">
-<span id="index-0"></span><h1>compute saed command<a class="headerlink" href="#compute-saed-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID saed lambda type1 type2 ... typeN keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>saed = style name of this compute command</li>
-<li>lambda = wavelength of incident radiation (length units)</li>
-<li>type1 type2 ... typeN = chemical symbol of each atom type (see valid options below)</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>Kmax</em> or <em>Zone</em> or <em>dR_Ewald</em> or <em>c</em> or <em>manual</em> or <em>echo</em></li>
-</ul>
-<pre class="literal-block">
-<em>Kmax</em> value = Maximum distance explored from reciprocal space origin
+
+
+<HR>
+
+<H3>compute saed command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID saed lambda type1 type2 ... typeN keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>saed = style name of this compute command 
+
+<LI>lambda = wavelength of incident radiation (length units) 
+
+<LI>type1 type2 ... typeN = chemical symbol of each atom type (see valid options below) 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>Kmax</I> or <I>Zone</I> or <I>dR_Ewald</I> or <I>c</I> or <I>manual</I> or <I>echo</I> 
+
+<PRE>  <I>Kmax</I> value = Maximum distance explored from reciprocal space origin 
                  (inverse length units)
-  <em>Zone</em> values = z1 z2 z3
-    z1,z2,z3 = Zone axis of incident radiation. If z1=z2=z3=0 all
-               reciprocal space will be meshed up to <em>Kmax</em>
-  <em>dR_Ewald</em> value = Thickness of Ewald sphere slice intercepting
+  <I>Zone</I> values = z1 z2 z3
+    z1,z2,z3 = Zone axis of incident radiation. If z1=z2=z3=0 all 
+               reciprocal space will be meshed up to <I>Kmax</I>
+  <I>dR_Ewald</I> value = Thickness of Ewald sphere slice intercepting 
                      reciprocal space (inverse length units)
-  <em>c</em> values = c1 c2 c3
-    c1,c2,c3 = parameters to adjust the spacing of the reciprocal
+  <I>c</I> values = c1 c2 c3
+    c1,c2,c3 = parameters to adjust the spacing of the reciprocal 
                lattice nodes in the h, k, and l directions respectively
-  <em>manual</em> = flag to use manual spacing of reciprocal lattice points
-             based on the values of the <em>c</em> parameters
-  <em>echo</em> = flag to provide extra output for debugging purposes
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all saed 0.0251 Al O Kmax 1.70 Zone 0 0 1 dR_Ewald 0.01 c 0.5 0.5 0.5
-compute 2 all saed 0.0251 Ni Kmax 1.70 Zone 0 0 0 c 0.05 0.05 0.05 manual echo
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>fix saed/vtk 1 1 1 c_1 file Al2O3_001.saed
-fix saed/vtk 1 1 1 c_2 file Ni_000.saed
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates electron diffraction intensity as
-described in <a class="reference internal" href="fix_saed_vtk.html#coleman"><span>(Coleman)</span></a> on a mesh of reciprocal lattice nodes
-defined by the entire simulation domain (or manually) using simulated
-radiation of wavelength lambda.</p>
-<p>The electron diffraction intensity I at each reciprocal lattice point
-is computed from the structure factor F using the equations:</p>
-<img alt="_images/compute_saed1.jpg" class="align-center" src="_images/compute_saed1.jpg" />
-<img alt="_images/compute_saed2.jpg" class="align-center" src="_images/compute_saed2.jpg" />
-<p>Here, K is the location of the reciprocal lattice node, rj is the
-position of each atom, fj are atomic scattering factors.</p>
-<p>Diffraction intensities are calculated on a three-dimensional mesh of
-reciprocal lattice nodes. The mesh spacing is defined either (a)  by
+  <I>manual</I> = flag to use manual spacing of reciprocal lattice points   
+             based on the values of the <I>c</I> parameters 
+  <I>echo</I> = flag to provide extra output for debugging purposes 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all saed 0.0251 Al O Kmax 1.70 Zone 0 0 1 dR_Ewald 0.01 c 0.5 0.5 0.5
+compute 2 all saed 0.0251 Ni Kmax 1.70 Zone 0 0 0 c 0.05 0.05 0.05 manual echo 
+</PRE>
+<PRE>fix saed/vtk 1 1 1 c_1 file Al2O3_001.saed
+fix saed/vtk 1 1 1 c_2 file Ni_000.saed 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates electron diffraction intensity as 
+described in <A HREF = "#Coleman">(Coleman)</A> on a mesh of reciprocal lattice nodes 
+defined by the entire simulation domain (or manually) using simulated 
+radiation of wavelength lambda. 
+</P>
+<P>The electron diffraction intensity I at each reciprocal lattice point 
+is computed from the structure factor F using the equations:
+</P>
+<CENTER><IMG SRC = "Eqs/compute_saed1.jpg">
+</CENTER>
+<CENTER><IMG SRC = "Eqs/compute_saed2.jpg">
+</CENTER>
+<P>Here, K is the location of the reciprocal lattice node, rj is the 
+position of each atom, fj are atomic scattering factors.
+</P>
+<P>Diffraction intensities are calculated on a three-dimensional mesh of 
+reciprocal lattice nodes. The mesh spacing is defined either (a)  by 
 the entire simulation domain or (b) manually using selected values as
-shown in the 2D diagram below.</p>
-<a data-lightbox="group-default"
-                   href="_images/saed_mesh.jpg"
-                   class=""
-                   title=""
-                   data-title=""
-                   ><img src="_images/saed_mesh.jpg"
-                    class="align-center"
-                    width="25%"
-                    height="auto"
-                    alt=""/>
-                    </a><p>For a mesh defined by the simulation domain, a rectilinear grid is
-constructed with spacing <a href="#id1"><span class="problematic" id="id2">*</span></a>c**inv(A) along each reciprocal lattice
+shown in the 2D diagram below.
+</P>
+<CENTER><A HREF = "JPG/saed_mesh.jpg"><IMG SRC = "JPG/saed_mesh_small.jpg"></A>
+</CENTER>
+<P>For a mesh defined by the simulation domain, a rectilinear grid is
+constructed with spacing <I>c</I>*inv(A) along each reciprocal lattice
 axis. Where A are the vectors corresponding to the edges of the
 simulation cell. If one or two directions has non-periodic boundary
 conditions, then the spacing in these directions is defined from the
 average of the (inversed) box lengths with periodic boundary conditions.
 Meshes defined by the simulation domain must contain at least one periodic
-boundary.</p>
-<p>If the <em>manual</em> flag is included, the mesh of reciprocal lattice nodes
-will defined using the <em>c</em> values for the spacing along each reciprocal
-lattice axis. Note that manual mapping of the reciprocal space mesh is
-good for comparing diffraction results from  multiple simulations; however
-it can reduce the likelihood that Bragg reflections will be satisfied
-unless small spacing parameters &lt;0.05 Angstrom^(-1) are implemented.
-Meshes with manual spacing do not require a periodic boundary.</p>
-<p>The limits of the reciprocal lattice mesh are determined by the use of
-the <em>Kmax</em>, <em>Zone</em>, and <em>dR_Ewald</em> parameters.  The rectilinear mesh
-created about the origin of reciprocal space is terminated at the
-boundary of a sphere of radius <em>Kmax</em> centered at the origin.  If
-<em>Zone</em> parameters z1=z2=z3=0 are used, diffraction intensities are
-computed throughout the entire spherical volume - note this can greatly
-increase the cost of computation.  Otherwise, <em>Zone</em> parameters will
-denote the z1=h, z2=k, and z3=l (in a global since) zone axis of an
-intersecting Ewald sphere.  Diffraction intensities will only be
-computed at the intersection of the reciprocal lattice mesh and a
-<em>dR_Ewald</em> thick surface of the Ewald sphere.  See the example 3D
-intestiety data and the intersection of a [010] zone axis in the below image.</p>
-<a data-lightbox="group-default"
-                   href="_images/saed_ewald_intersect.jpg"
-                   class=""
-                   title=""
-                   data-title=""
-                   ><img src="_images/saed_ewald_intersect.jpg"
-                    class="align-center"
-                    width="25%"
-                    height="auto"
-                    alt=""/>
-                    </a><p>The atomic scattering factors, fj, accounts for the reduction in
-diffraction intensity due to Compton scattering.  Compute saed uses
-analytical approximations of the atomic scattering factors that vary
-for each atom type (type1 type2 ... typeN) and angle of diffraction.
+boundary.
+</P>
+<P>If the <I>manual</I> flag is included, the mesh of reciprocal lattice nodes 
+will defined using the <I>c</I> values for the spacing along each reciprocal 
+lattice axis. Note that manual mapping of the reciprocal space mesh is 
+good for comparing diffraction results from  multiple simulations; however 
+it can reduce the likelihood that Bragg reflections will be satisfied 
+unless small spacing parameters <0.05 Angstrom^(-1) are implemented. 
+Meshes with manual spacing do not require a periodic boundary.
+</P>
+<P>The limits of the reciprocal lattice mesh are determined by the use of 
+the <I>Kmax</I>, <I>Zone</I>, and <I>dR_Ewald</I> parameters.  The rectilinear mesh 
+created about the origin of reciprocal space is terminated at the 
+boundary of a sphere of radius <I>Kmax</I> centered at the origin.  If 
+<I>Zone</I> parameters z1=z2=z3=0 are used, diffraction intensities are 
+computed throughout the entire spherical volume - note this can greatly 
+increase the cost of computation.  Otherwise, <I>Zone</I> parameters will 
+denote the z1=h, z2=k, and z3=l (in a global since) zone axis of an 
+intersecting Ewald sphere.  Diffraction intensities will only be 
+computed at the intersection of the reciprocal lattice mesh and a 
+<I>dR_Ewald</I> thick surface of the Ewald sphere.  See the example 3D 
+intestiety data and the intersection of a [010] zone axis in the below image. 
+</P>
+<CENTER><A HREF = "JPG/saed_ewald_intersect.jpg"><IMG SRC = "JPG/saed_ewald_intersect_small.jpg"></A>
+</CENTER>
+<P>The atomic scattering factors, fj, accounts for the reduction in 
+diffraction intensity due to Compton scattering.  Compute saed uses 
+analytical approximations of the atomic scattering factors that vary 
+for each atom type (type1 type2 ... typeN) and angle of diffraction.  
 The analytic approximation is computed using the formula
-<a class="reference internal" href="#brown"><span>(Brown)</span></a>:</p>
-<img alt="_images/compute_saed3.jpg" class="align-center" src="_images/compute_saed3.jpg" />
-<p>Coefficients parameterized by <a class="reference internal" href="#fox"><span>(Fox)</span></a> are assigned for each
-atom type designating the chemical symbol and charge of each atom
-type. Valid chemical symbols for compute saed are:</p>
-<dl class="docutils">
-<dt>H:      He:      Li:      Be:       B:</dt>
-<dd><blockquote class="first">
-<div>C:       N:       O:       F:      Ne:</div></blockquote>
-<dl class="docutils">
-<dt>Na:      Mg:      Al:      Si:       P:</dt>
-<dd>S:      Cl:      Ar:       K:      Ca:</dd>
-</dl>
-<p class="last">Sc:      Ti:       V:      Cr:      Mn:
-Fe:      Co:      Ni:      Cu:      Zn:
-Ga:      Ge:      As:      Se:      Br:
-Kr:      Rb:      Sr:       Y:      Zr:
-Nb:      Mo:      Tc:      Ru:      Rh:
-Pd:      Ag:      Cd:      In:      Sn:
-Sb:      Te:       I:      Xe:      Cs:
-Ba:      La:      Ce:      Pr:      Nd:
-Pm:      Sm:      Eu:      Gd:      Tb:
-Dy:      Ho:      Er:      Tm:      Yb:
-Lu:      Hf:      Ta:       W:      Re:
-Os:      Ir:      Pt:      Au:      Hg:
-Tl:      Pb:      Bi:      Po:      At:
-Rn:      Fr:      Ra:      Ac:      Th:
-Pa:       U:      Np:      Pu:      Am:
-Cm:      Bk:      Cf:tb(c=5,s=:)</p>
-</dd>
-</dl>
-<p>If the <em>echo</em> keyword is specified, compute saed will provide extra
-reporting information to the screen.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global vector.  The length of the vector is
-the number of reciprocal lattice nodes that are explored by the mesh.
-The entries of the global vector are the computed diffraction
-intensities as described above.</p>
-<p>The vector can be accessed by any command that uses global values
-from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>All array values calculated by this compute are &#8220;intensive&#8221;.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>The compute_saed command does not work for triclinic cells.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_saed_vtk.html"><em>fix saed_vtk</em></a>, <a class="reference internal" href="compute_xrd.html"><em>compute xrd</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are Kmax = 1.70, Zone 1 0 0, c 1 1 1, dR_Ewald =
-0.01.</p>
-<hr class="docutils" />
-<p id="coleman"><strong>(Coleman)</strong> Coleman, Spearot, Capolungo, MSMSE, 21, 055020
-(2013).</p>
-<p id="brown"><strong>(Brown)</strong> Brown et al. International Tables for Crystallography
-Volume C: Mathematical and Chemical Tables, 554-95 (2004).</p>
-<p id="fox"><strong>(Fox)</strong> Fox, O&#8217;Keefe, Tabbernor, Acta Crystallogr. A, 45, 786-93
-(1989).</p>
-</div>
-</div>
+<A HREF = "#Brown">(Brown)</A>:
+</P>
+<CENTER><IMG SRC = "Eqs/compute_saed3.jpg">
+</CENTER>
+<P>Coefficients parameterized by <A HREF = "#Fox">(Fox)</A> are assigned for each 
+atom type designating the chemical symbol and charge of each atom 
+type. Valid chemical symbols for compute saed are:
+</P>
+<P>         H:      He:      Li:      Be:       B:
+         C:       N:       O:       F:      Ne:
+        Na:      Mg:      Al:      Si:       P:
+         S:      Cl:      Ar:       K:      Ca:
+        Sc:      Ti:       V:      Cr:      Mn:
+        Fe:      Co:      Ni:      Cu:      Zn:
+        Ga:      Ge:      As:      Se:      Br:
+        Kr:      Rb:      Sr:       Y:      Zr:
+        Nb:      Mo:      Tc:      Ru:      Rh:
+        Pd:      Ag:      Cd:      In:      Sn:
+        Sb:      Te:       I:      Xe:      Cs:
+        Ba:      La:      Ce:      Pr:      Nd:
+        Pm:      Sm:      Eu:      Gd:      Tb:
+        Dy:      Ho:      Er:      Tm:      Yb:
+        Lu:      Hf:      Ta:       W:      Re:
+        Os:      Ir:      Pt:      Au:      Hg:
+        Tl:      Pb:      Bi:      Po:      At:
+        Rn:      Fr:      Ra:      Ac:      Th:
+        Pa:       U:      Np:      Pu:      Am:
+        Cm:      Bk:      Cf:tb(c=5,s=:)
+</P>
+<P>If the <I>echo</I> keyword is specified, compute saed will provide extra 
+reporting information to the screen.  
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global vector.  The length of the vector is 
+the number of reciprocal lattice nodes that are explored by the mesh.  
+The entries of the global vector are the computed diffraction 
+intensities as described above.
+</P>
+<P>The vector can be accessed by any command that uses global values
+from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>All array values calculated by this compute are "intensive".  
+</P>
+<P><B>Restrictions:</B> 
+</P>
+<P>The compute_saed command does not work for triclinic cells. 
+</P>
+<P><B>Related commands:</B> 
+</P>
+<P><A HREF = "fix_saed_vtk.html">fix saed_vtk</A>, <A HREF = "compute_xrd.html">compute xrd</A>
+</P>
+<P><B>Default:</B> 
+</P>
+<P>The option defaults are Kmax = 1.70, Zone 1 0 0, c 1 1 1, dR_Ewald =
+0.01.
+</P>
+<HR>
 
+<A NAME = "Coleman"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Coleman)</B> Coleman, Spearot, Capolungo, MSMSE, 21, 055020
+(2013).
+</P>
+<A NAME = "Brown"></A>
 
-  <hr/>
+<P><B>(Brown)</B> Brown et al. International Tables for Crystallography 
+Volume C: Mathematical and Chemical Tables, 554-95 (2004).
+</P>
+<A NAME = "Fox"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
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-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
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+<P><B>(Fox)</B> Fox, O'Keefe, Tabbernor, Acta Crystallogr. A, 45, 786-93
+(1989).
+</P>
+</HTML>
diff --git a/doc/compute_slice.html b/doc/compute_slice.html
index 47f8fe5717..e4f82a1652 100644
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+++ b/doc/compute_slice.html
@@ -1,290 +1,124 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="compute-slice-command">
-<span id="index-0"></span><h1>compute slice command<a class="headerlink" href="#compute-slice-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID slice Nstart Nstop Nskip input1 input2 ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>slice = style name of this compute command</li>
-<li>Nstart = starting index within input vector(s)</li>
-<li>Nstop = stopping index within input vector(s)</li>
-<li>Nskip = extract every Nskip elements from input vector(s)</li>
-<li>input = c_ID, c_ID[N], f_ID, f_ID[N]</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>c_ID = global vector calculated by a compute with ID
+
+
+<HR>
+
+<H3>compute slice command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID slice Nstart Nstop Nskip input1 input2 ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>slice = style name of this compute command 
+
+<LI>Nstart = starting index within input vector(s) 
+
+<LI>Nstop = stopping index within input vector(s) 
+
+<LI>Nskip = extract every Nskip elements from input vector(s) 
+
+<LI>input = c_ID, c_ID[N], f_ID, f_ID[N] 
+
+<PRE>  c_ID = global vector calculated by a compute with ID
   c_ID[I] = Ith column of global array calculated by a compute with ID
   f_ID = global vector calculated by a fix with ID
-  f_ID[I] = Ith column of global array calculated by a fix with ID
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all slice 1 100 10 c_msdmol[4]
-compute 1 all slice 301 400 1 c_msdmol[4]
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a calculation that &#8220;slices&#8221; one or more vector inputs into
+  f_ID[I] = Ith column of global array calculated by a fix with ID 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all slice 1 100 10 c_msdmol[4]
+compute 1 all slice 301 400 1 c_msdmol[4] 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a calculation that "slices" one or more vector inputs into
 smaller vectors, one per listed input.  The inputs can be global
 quantities; they cannot be per-atom or local quantities.
-<a class="reference internal" href="compute.html"><em>Computes</em></a> and <a class="reference internal" href="fix.html"><em>fixes</em></a> may generate any of the
-three kinds of quantities.  <a class="reference internal" href="variable.html"><em>Variables</em></a> do not generate
-global vectors.  The group specified with this command is ignored.</p>
-<p>The values extracted from the input vector(s) are determined by the
-<em>Nstart</em>, <em>Nstop</em>, and <em>Nskip</em> parameters.  The elements of an input
+<A HREF = "compute.html">Computes</A> and <A HREF = "fix.html">fixes</A> may generate any of the
+three kinds of quantities.  <A HREF = "variable.html">Variables</A> do not generate
+global vectors.  The group specified with this command is ignored.
+</P>
+<P>The values extracted from the input vector(s) are determined by the
+<I>Nstart</I>, <I>Nstop</I>, and <I>Nskip</I> parameters.  The elements of an input
 vector of length N are indexed from 1 to N.  Starting at element
-<em>Nstart</em>, every Mth element is extracted, where M = <em>Nskip</em>, until
-element <em>Nstop</em> is reached.  The extracted quantities are stored as a
-vector, which is typically shorter than the input vector.</p>
-<p>Each listed input is operated on independently to produce one output
+<I>Nstart</I>, every Mth element is extracted, where M = <I>Nskip</I>, until
+element <I>Nstop</I> is reached.  The extracted quantities are stored as a
+vector, which is typically shorter than the input vector.
+</P>
+<P>Each listed input is operated on independently to produce one output
 vector.  Each listed input must be a global vector or column of a
-global array calculated by another <a class="reference internal" href="compute.html"><em>compute</em></a> or
-<a class="reference internal" href="fix.html"><em>fix</em></a>.</p>
-<p>If an input value begins with &#8220;<a href="#id1"><span class="problematic" id="id2">c_</span></a>&#8221;, a compute ID must follow which has
+global array calculated by another <A HREF = "compute.html">compute</A> or
+<A HREF = "fix.html">fix</A>.
+</P>
+<P>If an input value begins with "c_", a compute ID must follow which has
 been previously defined in the input script and which generates a
-global vector or array.  See the individual <a class="reference internal" href="compute.html"><em>compute</em></a> doc
+global vector or array.  See the individual <A HREF = "compute.html">compute</A> doc
 page for details.  If no bracketed integer is appended, the vector
 calculated by the compute is used.  If a bracketed integer is
 appended, the Ith column of the array calculated by the compute is
-used.  Users can also write code for their own compute styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
-<p>If a value begins with &#8220;<a href="#id3"><span class="problematic" id="id4">f_</span></a>&#8221;, a fix ID must follow which has been
+used.  Users can also write code for their own compute styles and <A HREF = "Section_modify.html">add
+them to LAMMPS</A>.
+</P>
+<P>If a value begins with "f_", a fix ID must follow which has been
 previously defined in the input script and which generates a global
-vector or array.  See the individual <a class="reference internal" href="fix.html"><em>fix</em></a> doc page for
+vector or array.  See the individual <A HREF = "fix.html">fix</A> doc page for
 details.  Note that some fixes only produce their values on certain
 timesteps, which must be compatible with when compute slice references
 the values, else an error results.  If no bracketed integer is
 appended, the vector calculated by the fix is used.  If a bracketed
 integer is appended, the Ith column of the array calculated by the fix
-is used.  Users can also write code for their own fix style and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
-<p>If a single input is specified this compute produces a global vector,
+is used.  Users can also write code for their own fix style and <A HREF = "Section_modify.html">add
+them to LAMMPS</A>.
+</P>
+<P>If a single input is specified this compute produces a global vector,
 even if the length of the vector is 1.  If multiple inputs are
 specified, then a global array of values is produced, with the number
-of columns equal to the number of inputs specified.</p>
-<hr class="docutils" />
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global vector if a single input value is
+of columns equal to the number of inputs specified.
+</P>
+<HR>
+
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global vector if a single input value is
 specified or a global array with N columns where N is the number of
 inputs.  The length of the vector or the number of rows in the array
 is equal to the number of values extracted from each input vector.
 These values can be used by any command that uses global vector or
-array values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The vector or array values calculated by this compute are simply
+array values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The vector or array values calculated by this compute are simply
 copies of values generated by computes or fixes that are input vectors
 to this compute.  If there is a single input vector of intensive
 and/or extensive values, then each value in the vector of values
-calculated by this compute will be &#8220;intensive&#8221; or &#8220;extensive&#8221;,
+calculated by this compute will be "intensive" or "extensive",
 depending on the corresponding input value.  If there are multiple
 input vectors, and all the values in them are intensive, then the
-array values calculated by this compute are &#8220;intensive&#8221;.  If there are
+array values calculated by this compute are "intensive".  If there are
 multiple input vectors, and any value in them is extensive, then the
-array values calculated by this compute are &#8220;extensive&#8221;.</p>
-<p>The vector or array values will be in whatever <a class="reference internal" href="units.html"><em>units</em></a> the
-input quantities are in.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="fix.html"><em>fix</em></a>, <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
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-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-  
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-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
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\ No newline at end of file
+array values calculated by this compute are "extensive".
+</P>
+<P>The vector or array values will be in whatever <A HREF = "units.html">units</A> the
+input quantities are in.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute.html">compute</A>, <A HREF = "fix.html">fix</A>, <A HREF = "compute_reduce.html">compute
+reduce</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_sna_atom.html b/doc/compute_sna_atom.html
index ca1f38bb45..9e9b25d1d0 100644
--- a/doc/compute_sna_atom.html
+++ b/doc/compute_sna_atom.html
@@ -1,220 +1,120 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="compute-sna-atom-command">
-<span id="index-0"></span><h1>compute sna/atom command<a class="headerlink" href="#compute-sna-atom-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="compute-snad-atom-command">
-<h1>compute snad/atom command<a class="headerlink" href="#compute-snad-atom-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="compute-snav-atom-command">
-<h1>compute snav/atom command<a class="headerlink" href="#compute-snav-atom-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID sna/atom ntypes rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
+
+
+<HR>
+
+<H3>compute sna/atom command 
+</H3>
+<H3>compute snad/atom command 
+</H3>
+<H3>compute snav/atom command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID sna/atom ntypes rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
 compute ID group-ID snad/atom ntypes rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
-compute ID group-ID snav/atom ntypes rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>sna/atom = style name of this compute command</li>
-<li>rcutfac = scale factor applied to all cutoff radii (positive real)</li>
-<li>rfac0 = parameter in distance to angle conversion (0 &lt; rcutfac &lt; 1)</li>
-<li>twojmax = band limit for bispectrum components (non-negative integer)</li>
-<li>R_1, R_2,... = list of cutoff radii, one for each type (distance units)</li>
-<li>w_1, w_2,... = list of neighbor weights, one for each type</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>diagonal</em> or <em>rmin0</em> or <em>switchflag</em></li>
-</ul>
-<pre class="literal-block">
-<em>diagonal</em> value = <em>0</em> or <em>1</em> or <em>2</em> or <em>3</em>
-     <em>0</em> = all j1, j2, j &lt;= twojmax, j2 &lt;= j1
-     <em>1</em> = subset satisfying j1 == j2
-     <em>2</em> = subset satisfying j1 == j2 == j3
-     <em>3</em> = subset satisfying j2 &lt;= j1 &lt;= j
-  <em>rmin0</em> value = parameter in distance to angle conversion (distance units)
-  <em>switchflag</em> value = <em>0</em> or <em>1</em>
-     <em>0</em> = do not use switching function
-     <em>1</em> = use switching function
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute b all sna/atom 1.4 0.99363 6 2.0 2.4 0.75 1.0 diagonal 3 rmin0 0.0
+compute ID group-ID snav/atom ntypes rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>sna/atom = style name of this compute command 
+
+<LI>rcutfac = scale factor applied to all cutoff radii (positive real) 
+
+<LI>rfac0 = parameter in distance to angle conversion (0 < rcutfac < 1) 
+
+<LI>twojmax = band limit for bispectrum components (non-negative integer) 
+
+<LI>R_1, R_2,... = list of cutoff radii, one for each type (distance units) 
+
+<LI>w_1, w_2,... = list of neighbor weights, one for each type  
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>diagonal</I> or <I>rmin0</I> or <I>switchflag</I> 
+
+<PRE>  <I>diagonal</I> value = <I>0</I> or <I>1</I> or <I>2</I> or <I>3</I>
+     <I>0</I> = all j1, j2, j <= twojmax, j2 <= j1
+     <I>1</I> = subset satisfying j1 == j2
+     <I>2</I> = subset satisfying j1 == j2 == j3
+     <I>3</I> = subset satisfying j2 <= j1 <= j
+  <I>rmin0</I> value = parameter in distance to angle conversion (distance units)
+  <I>switchflag</I> value = <I>0</I> or <I>1</I> 
+     <I>0</I> = do not use switching function
+     <I>1</I> = use switching function 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute b all sna/atom 1.4 0.99363 6 2.0 2.4 0.75 1.0 diagonal 3 rmin0 0.0
 compute db all sna/atom 1.4 0.95 6 2.0 1.0
-compute vb all sna/atom 1.4 0.95 6 2.0 1.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates a set of bispectrum components
-for each atom in a group.</p>
-<p>Bispectrum components of an atom are order parameters characterizing
+compute vb all sna/atom 1.4 0.95 6 2.0 1.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates a set of bispectrum components
+for each atom in a group.
+</P>
+<P>Bispectrum components of an atom are order parameters characterizing
 the radial and angular distribution of neighbor atoms. The detailed
 mathematical definition is given in the paper by Thompson et
-al. <a class="reference internal" href="pair_snap.html#thompson2014"><span>(Thompson)</span></a></p>
-<p>The position of a neighbor atom <em>i&#8217;</em> relative to a central atom <em>i</em> is
-a point within the 3D ball of radius <em>R_ii&#8217; = rcutfac*(R_i + R_i&#8217;)</em></p>
-<p>Bartok et al. <a class="reference internal" href="pair_snap.html#bartok2010"><span>(Bartok)</span></a>, proposed mapping this 3D ball
+al. <A HREF = "#Thompson2014">(Thompson)</A>
+</P>
+<P>The position of a neighbor atom <I>i'</I> relative to a central atom <I>i</I> is
+a point within the 3D ball of radius <I>R_ii' = rcutfac*(R_i + R_i')</I>
+</P>
+<P>Bartok et al. <A HREF = "#Bartok2010">(Bartok)</A>, proposed mapping this 3D ball
 onto the 3-sphere, the surface of the unit ball in a four-dimensional
-space.  The radial distance <em>r</em> within <em>R_ii&#8217;</em> is mapped on to a third
-polar angle <em>theta0</em> defined by,</p>
-<img alt="_images/compute_sna_atom1.jpg" class="align-center" src="_images/compute_sna_atom1.jpg" />
-<p>In this way, all possible neighbor positions are mapped on to a subset
-of the 3-sphere.  Points south of the latitude <em>theta0max=rfac0*Pi</em>
-are excluded.</p>
-<p>The natural basis for functions on the 3-sphere is formed by the 4D
-hyperspherical harmonics <em>U^j_m,m&#8217;(theta, phi, theta0).</em>  These
-functions are better known as <em>D^j_m,m&#8217;,</em> the elements of the Wigner
-<em>D</em>-matrices <a class="reference internal" href="#meremianin2006"><span>(Meremianin</span></a>,
-<a class="reference internal" href="#varshalovich1987"><span>Varshalovich)</span></a>.</p>
-<p>The density of neighbors on the 3-sphere can be written as a sum of
+space.  The radial distance <I>r</I> within <I>R_ii'</I> is mapped on to a third
+polar angle <I>theta0</I> defined by,
+</P>
+<CENTER><IMG SRC = "Eqs/compute_sna_atom1.jpg">
+</CENTER>
+<P>In this way, all possible neighbor positions are mapped on to a subset
+of the 3-sphere.  Points south of the latitude <I>theta0max=rfac0*Pi</I>
+are excluded.
+</P>
+<P>The natural basis for functions on the 3-sphere is formed by the 4D
+hyperspherical harmonics <I>U^j_m,m'(theta, phi, theta0).</I>  These
+functions are better known as <I>D^j_m,m',</I> the elements of the Wigner
+<I>D</I>-matrices <A HREF = "#Meremianin2006">(Meremianin</A>,
+<A HREF = "#Varshalovich1987">Varshalovich)</A>.
+</P>
+<P>The density of neighbors on the 3-sphere can be written as a sum of
 Dirac-delta functions, one for each neighbor, weighted by species and
 radial distance. Expanding this density function as a generalized
 Fourier series in the basis functions, we can write each Fourier
-coefficient as</p>
-<img alt="_images/compute_sna_atom2.jpg" class="align-center" src="_images/compute_sna_atom2.jpg" />
-<p>The <em>w_i&#8217;</em> neighbor weights are dimensionless numbers that are chosen
+coefficient as
+</P>
+<CENTER><IMG SRC = "Eqs/compute_sna_atom2.jpg">
+</CENTER>
+<P>The <I>w_i'</I> neighbor weights are dimensionless numbers that are chosen
 to distinguish atoms of different types, while the central atom is
-arbitrarily assigned a unit weight.  The function <em>fc(r)</em> ensures that
+arbitrarily assigned a unit weight.  The function <I>fc(r)</I> ensures that
 the contribution of each neighbor atom goes smoothly to zero at
-<em>R_ii&#8217;</em>:</p>
-<img alt="_images/compute_sna_atom4.jpg" class="align-center" src="_images/compute_sna_atom4.jpg" />
-<p>The expansion coefficients <em>u^j_m,m&#8217;</em> are complex-valued and they are
+<I>R_ii'</I>:
+</P>
+<CENTER><IMG SRC = "Eqs/compute_sna_atom4.jpg">
+</CENTER>
+<P>The expansion coefficients <I>u^j_m,m'</I> are complex-valued and they are
 not directly useful as descriptors, because they are not invariant
 under rotation of the polar coordinate frame. However, the following
 scalar triple products of expansion coefficients can be shown to be
-real-valued and invariant under rotation <a class="reference internal" href="pair_snap.html#bartok2010"><span>(Bartok)</span></a>.</p>
-<img alt="_images/compute_sna_atom3.jpg" class="align-center" src="_images/compute_sna_atom3.jpg" />
-<p>The constants <em>H^jmm&#8217;_j1m1m1&#8217;_j2m2m2&#8217;</em> are coupling coefficients,
+real-valued and invariant under rotation <A HREF = "#Bartok2010">(Bartok)</A>.
+</P>
+<CENTER><IMG SRC = "Eqs/compute_sna_atom3.jpg">
+</CENTER>
+<P>The constants <I>H^jmm'_j1m1m1'_j2m2m2'</I> are coupling coefficients,
 analogous to Clebsch-Gordan coefficients for rotations on the
 2-sphere. These invariants are the components of the bispectrum and
-these are the quantities calculated by the compute <em>sna/atom</em>. They
+these are the quantities calculated by the compute <I>sna/atom</I>. They
 characterize the strength of density correlations at three points on
 the 3-sphere. The j2=0 subset form the power spectrum, which
 characterizes the correlations of two points. The lowest-order
@@ -222,175 +122,141 @@ components describe the coarsest features of the density function,
 while higher-order components reflect finer detail.  Note that the
 central atom is included in the expansion, so three point-correlations
 can be either due to three neighbors, or two neighbors and the central
-atom.</p>
-<p>Compute <em>snad/atom</em> calculates the derivative of the bispectrum components
-summed separately for each atom type:</p>
-<img alt="_images/compute_sna_atom5.jpg" class="align-center" src="_images/compute_sna_atom5.jpg" />
-<p>The sum is over all atoms <em>i&#8217;</em> of atom type <em>I</em>.  For each atom <em>i</em>,
+atom.
+</P>
+<P>Compute <I>snad/atom</I> calculates the derivative of the bispectrum components
+summed separately for each atom type:
+</P>
+<CENTER><IMG SRC = "Eqs/compute_sna_atom5.jpg">
+</CENTER>
+<P>The sum is over all atoms <I>i'</I> of atom type <I>I</I>.  For each atom <I>i</I>,
 this compute evaluates the above expression for each direction, each
 atom type, and each bispectrum component.  See section below on output
-for a detailed explanation.</p>
-<p>Compute <em>snav/atom</em> calculates the virial contribution due to the
-derivatives:</p>
-<img alt="_images/compute_sna_atom6.jpg" class="align-center" src="_images/compute_sna_atom6.jpg" />
-<p>Again, the sum is over all atoms <em>i&#8217;</em> of atom type <em>I</em>.  For each atom
-<em>i</em>, this compute evaluates the above expression for each of the six
+for a detailed explanation.
+</P>
+<P>Compute <I>snav/atom</I> calculates the virial contribution due to the
+derivatives:
+</P>
+<CENTER><IMG SRC = "Eqs/compute_sna_atom6.jpg">
+</CENTER>
+<P>Again, the sum is over all atoms <I>i'</I> of atom type <I>I</I>.  For each atom
+<I>i</I>, this compute evaluates the above expression for each of the six
 virial components, each atom type, and each bispectrum component.  See
-section below on output for a detailed explanation.</p>
-<p>The value of all bispectrum components will be zero for atoms not in
+section below on output for a detailed explanation.
+</P>
+<P>The value of all bispectrum components will be zero for atoms not in
 the group. Neighbor atoms not in the group do not contribute to the
-bispectrum of atoms in the group.</p>
-<p>The neighbor list needed to compute this quantity is constructed each
+bispectrum of atoms in the group.
+</P>
+<P>The neighbor list needed to compute this quantity is constructed each
 time the calculation is performed (i.e. each time a snapshot of atoms
 is dumped).  Thus it can be inefficient to compute/dump this quantity
-too frequently.</p>
-<p>The argument <em>rcutfac</em> is a scale factor that controls the ratio of
-atomic radius to radial cutoff distance.</p>
-<p>The argument <em>rfac0</em> and the optional keyword <em>rmin0</em> define the
-linear mapping from radial distance to polar angle <em>theta0</em> on the
-3-sphere.</p>
-<p>The argument <em>twojmax</em> and the keyword <em>diagonal</em> define which
+too frequently.
+</P>
+<P>The argument <I>rcutfac</I> is a scale factor that controls the ratio of
+atomic radius to radial cutoff distance.
+</P>
+<P>The argument <I>rfac0</I> and the optional keyword <I>rmin0</I> define the
+linear mapping from radial distance to polar angle <I>theta0</I> on the
+3-sphere.
+</P>
+<P>The argument <I>twojmax</I> and the keyword <I>diagonal</I> define which
 bispectrum components are generated. See section below on output for a
 detailed explanation of the number of bispectrum components and the
-ordered in which they are listed</p>
-<p>The keyword <em>switchflag</em> can be used to turn off the switching
-function.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you have a bonded system, then the settings of
-<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command can remove pairwise
+ordered in which they are listed
+</P>
+<P>The keyword <I>switchflag</I> can be used to turn off the switching
+function.
+</P>
+<P>IMPORTANT NOTE: If you have a bonded system, then the settings of
+<A HREF = "special_bonds.html">special_bonds</A> command can remove pairwise
 interactions between atoms in the same bond, angle, or dihedral.  This
-is the default setting for the <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a>
+is the default setting for the <A HREF = "special_bonds.html">special_bonds</A>
 command, and means those pairwise interactions do not appear in the
 neighbor list.  Because this fix uses the neighbor list, it also means
 those pairs will not be included in the calculation.  One way to get
-around this, is to write a dump file, and use the <a class="reference internal" href="rerun.html"><em>rerun</em></a>
+around this, is to write a dump file, and use the <A HREF = "rerun.html">rerun</A>
 command to compute the bispectrum components for snapshots in the dump
-file.  The rerun script can use a <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a>
-command that includes all pairs in the neighbor list.</p>
-</div>
-<p>;line</p>
-<p><strong>Output info:</strong></p>
-<p>Compute <em>sna/atom</em> calculates a per-atom array, each column
+file.  The rerun script can use a <A HREF = "special_bonds.html">special_bonds</A>
+command that includes all pairs in the neighbor list.
+</P>
+<P>;line
+</P>
+<P><B>Output info:</B>
+</P>
+<P>Compute <I>sna/atom</I> calculates a per-atom array, each column
 corresponding to a particular bispectrum component.  The total number
 of columns and the identities of the bispectrum component contained in
-each column depend on the values of <em>twojmax</em> and <em>diagonal</em>, as
-described by the following piece of python code:</p>
-<div class="highlight-python"><div class="highlight"><pre>for j1 in range(0,twojmax+1):
-    if(diagonal==2):
+each column depend on the values of <I>twojmax</I> and <I>diagonal</I>, as
+described by the following piece of python code:
+</P>
+<PRE>for j1 in range(0,twojmax+1):
+    if(diagonal==2): 
         print j1/2,j1/2,j1/2
     elif(diagonal==1):
-        for j in range(0,min(twojmax,2*j1)+1,2):
+        for j in range(0,min(twojmax,2*j1)+1,2): 
             print j1/2,j1/2,j/2
     elif(diagonal==0):
         for j2 in range(0,j1+1):
-            for j in range(j1-j2,min(twojmax,j1+j2)+1,2):
+            for j in range(j1-j2,min(twojmax,j1+j2)+1,2): 
                 print j1/2,j2/2,j/2
     elif(diagonal==3):
         for j2 in range(0,j1+1):
-            for j in range(j1-j2,min(twojmax,j1+j2)+1,2):
-                if (j&gt;=j1): print j1/2,j2/2,j/2
-</pre></div>
-</div>
-<p>Compute <em>snad/atom</em> evaluates a per-atom array. The columns are
-arranged into <em>ntypes</em> blocks, listed in order of atom type <em>I</em>.  Each
-block contains three sub-blocks corresponding to the <em>x</em>, <em>y</em>, and <em>z</em>
+            for j in range(j1-j2,min(twojmax,j1+j2)+1,2): 
+                if (j>=j1): print j1/2,j2/2,j/2 
+</PRE>
+<P>Compute <I>snad/atom</I> evaluates a per-atom array. The columns are
+arranged into <I>ntypes</I> blocks, listed in order of atom type <I>I</I>.  Each
+block contains three sub-blocks corresponding to the <I>x</I>, <I>y</I>, and <I>z</I>
 components of the atom position.  Each of these sub-blocks contains
 one column for each bispectrum component, the same as for compute
-<em>sna/atom</em></p>
-<p>Compute <em>snav/atom</em> evaluates a per-atom array. The columns are
-arranged into <em>ntypes</em> blocks, listed in order of atom type <em>I</em>.  Each
-block contains six sub-blocks corresponding to the <em>xx</em>, <em>yy</em>, <em>zz</em>,
-<em>yz</em>, <em>xz</em>, and <em>xy</em> components of the virial tensor in Voigt
+<I>sna/atom</I>
+</P>
+<P>Compute <I>snav/atom</I> evaluates a per-atom array. The columns are
+arranged into <I>ntypes</I> blocks, listed in order of atom type <I>I</I>.  Each
+block contains six sub-blocks corresponding to the <I>xx</I>, <I>yy</I>, <I>zz</I>,
+<I>yz</I>, <I>xz</I>, and <I>xy</I> components of the virial tensor in Voigt
 notation.  Each of these sub-blocks contains one column for each
-bispectrum component, the same as for compute <em>sna/atom</em></p>
-<p>These values can be accessed by any command that uses per-atom values
-from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
-options.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>These computes are part of the SNAP package.  They are only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_snap.html"><em>pair_style snap</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The optional keyword defaults are <em>diagonal</em> = 0, <em>rmin0</em> = 0,
-<em>switchflag</em> = 1.</p>
-<hr class="docutils" />
-<p id="thompson2014"><strong>(Thompson)</strong> Thompson, Swiler, Trott, Foiles, Tucker, under review, preprint
-available at <a class="reference external" href="http://arxiv.org/abs/1409.3880">arXiv:1409.3880</a></p>
-<p id="bartok2010"><strong>(Bartok)</strong> Bartok, Payne, Risi, Csanyi, Phys Rev Lett, 104, 136403 (2010).</p>
-<p id="meremianin2006"><strong>(Meremianin)</strong> Meremianin, J. Phys. A,  39, 3099 (2006).</p>
-<p id="varshalovich1987"><strong>(Varshalovich)</strong> Varshalovich, Moskalev, Khersonskii, Quantum Theory
-of Angular Momentum, World Scientific, Singapore (1987).</p>
-</div>
-</div>
+bispectrum component, the same as for compute <I>sna/atom</I>
+</P>
+<P>These values can be accessed by any command that uses per-atom values
+from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
+15</A> for an overview of LAMMPS output
+options.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>These computes are part of the SNAP package.  They are only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_snap.html">pair_style snap</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The optional keyword defaults are <I>diagonal</I> = 0, <I>rmin0</I> = 0,
+<I>switchflag</I> = 1.
+</P>
+<HR>
 
+<A NAME = "Thompson2014"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Thompson)</B> Thompson, Swiler, Trott, Foiles, Tucker, under review, preprint 
+available at <A HREF = "http://arxiv.org/abs/1409.3880">arXiv:1409.3880</A>
+</P>
+<A NAME = "Bartok2010"></A>
 
-  <hr/>
+<P><B>(Bartok)</B> Bartok, Payne, Risi, Csanyi, Phys Rev Lett, 104, 136403 (2010).
+</P>
+<A NAME = "Meremianin2006"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+<P><B>(Meremianin)</B> Meremianin, J. Phys. A,  39, 3099 (2006).
+</P>
+<A NAME = "Varshalovich1987"></A>
 
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-
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+<P><B>(Varshalovich)</B> Varshalovich, Moskalev, Khersonskii, Quantum Theory
+of Angular Momentum, World Scientific, Singapore (1987).
+</P>
+</HTML>
diff --git a/doc/compute_stress_atom.html b/doc/compute_stress_atom.html
index ad41febc8b..52089c9aef 100644
--- a/doc/compute_stress_atom.html
+++ b/doc/compute_stress_atom.html
@@ -1,194 +1,83 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="compute-stress-atom-command">
-<span id="index-0"></span><h1>compute stress/atom command<a class="headerlink" href="#compute-stress-atom-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID stress/atom temp-ID keyword ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>stress/atom = style name of this compute command</li>
-<li>temp-ID = ID of compute that calculates temperature, can be NULL if not needed</li>
-<li>zero or more keywords may be appended</li>
-<li>keyword = <em>ke</em> or <em>pair</em> or <em>bond</em> or <em>angle</em> or <em>dihedral</em> or <em>improper</em> or <em>kspace</em> or <em>fix</em> or <em>virial</em></li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 mobile stress/atom NULL
+
+
+<HR>
+
+<H3>compute stress/atom command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID stress/atom temp-ID keyword ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>stress/atom = style name of this compute command
+<LI>temp-ID = ID of compute that calculates temperature, can be NULL if not needed
+<LI>zero or more keywords may be appended
+<LI>keyword = <I>ke</I> or <I>pair</I> or <I>bond</I> or <I>angle</I> or <I>dihedral</I> or <I>improper</I> or <I>kspace</I> or <I>fix</I> or <I>virial</I> 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 mobile stress/atom NULL
 compute 1 mobile stress/atom myRamp
-compute 1 all stress/atom NULL pair bond
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that computes the symmetric per-atom stress
+compute 1 all stress/atom NULL pair bond 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that computes the symmetric per-atom stress
 tensor for each atom in a group.  The tensor for each atom has 6
 components and is stored as a 6-element vector in the following order:
-xx, yy, zz, xy, xz, yz.  See the <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> command if you want the stress tensor
-(pressure) of the entire system.</p>
-<p>The stress tensor for atom <em>I</em> is given by the following formula,
-where <em>a</em> and <em>b</em> take on values x,y,z to generate the 6 components of
-the symmetric tensor:</p>
-<img alt="_images/stress_tensor.jpg" class="align-center" src="_images/stress_tensor.jpg" />
-<p>The first term is a kinetic energy contribution for atom <em>I</em>.  See
-details below on how the specified <em>temp-ID</em> can affect the velocities
+xx, yy, zz, xy, xz, yz.  See the <A HREF = "compute_pressure.html">compute
+pressure</A> command if you want the stress tensor
+(pressure) of the entire system.
+</P>
+<P>The stress tensor for atom <I>I</I> is given by the following formula,
+where <I>a</I> and <I>b</I> take on values x,y,z to generate the 6 components of
+the symmetric tensor:
+</P>
+<CENTER><IMG SRC = "Eqs/stress_tensor.jpg">
+</CENTER>
+<P>The first term is a kinetic energy contribution for atom <I>I</I>.  See
+details below on how the specified <I>temp-ID</I> can affect the velocities
 used in this calculation.  The second term is a pairwise energy
-contribution where <em>n</em> loops over the <em>Np</em> neighbors of atom <em>I</em>, <em>r1</em>
-and <em>r2</em> are the positions of the 2 atoms in the pairwise interaction,
-and <em>F1</em> and <em>F2</em> are the forces on the 2 atoms resulting from the
+contribution where <I>n</I> loops over the <I>Np</I> neighbors of atom <I>I</I>, <I>r1</I>
+and <I>r2</I> are the positions of the 2 atoms in the pairwise interaction,
+and <I>F1</I> and <I>F2</I> are the forces on the 2 atoms resulting from the
 pairwise interaction.  The third term is a bond contribution of
-similar form for the <em>Nb</em> bonds which atom <em>I</em> is part of.  There are
-similar terms for the <em>Na</em> angle, <em>Nd</em> dihedral, and <em>Ni</em> improper
-interactions atom <em>I</em> is part of.  There is also a term for the KSpace
+similar form for the <I>Nb</I> bonds which atom <I>I</I> is part of.  There are
+similar terms for the <I>Na</I> angle, <I>Nd</I> dihedral, and <I>Ni</I> improper
+interactions atom <I>I</I> is part of.  There is also a term for the KSpace
 contribution from long-range Coulombic interactions, if defined.
-Finally, there is a term for the <em>Nf</em> <a class="reference internal" href="fix.html"><em>fixes</em></a> that apply
-internal constraint forces to atom <em>I</em>.  Currently, only the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> commands
-contribute to this term.</p>
-<p>As the coefficients in the formula imply, a virial contribution
+Finally, there is a term for the <I>Nf</I> <A HREF = "fix.html">fixes</A> that apply
+internal constraint forces to atom <I>I</I>.  Currently, only the <A HREF = "fix_shake.html">fix
+shake</A> and <A HREF = "fix_rigid.html">fix rigid</A> commands
+contribute to this term.
+</P>
+<P>As the coefficients in the formula imply, a virial contribution
 produced by a small set of atoms (e.g. 4 atoms in a dihedral or 3
 atoms in a Tersoff 3-body interaction) is assigned in equal portions
 to each atom in the set.  E.g. 1/4 of the dihedral virial to each of
 the 4 atoms, or 1/3 of the fix virial due to SHAKE constraints applied
-to atoms in a a water molecule via the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a>
-command.</p>
-<p>If no extra keywords are listed, all of the terms in this formula are
+to atoms in a a water molecule via the <A HREF = "fix_shake.html">fix shake</A>
+command.
+</P>
+<P>If no extra keywords are listed, all of the terms in this formula are
 included in the per-atom stress tensor.  If any extra keywords are
 listed, only those terms are summed to compute the tensor.  The
-<em>virial</em> keyword means include all terms except the kinetic energy
-<em>ke</em>.</p>
-<p>Note that the stress for each atom is due to its interaction with all
-other atoms in the simulation, not just with other atoms in the group.</p>
-<p>Details of how LAMMPS computes the virial for individual atoms for
+<I>virial</I> keyword means include all terms except the kinetic energy
+<I>ke</I>.
+</P>
+<P>Note that the stress for each atom is due to its interaction with all
+other atoms in the simulation, not just with other atoms in the group.
+</P>
+<P>Details of how LAMMPS computes the virial for individual atoms for
 either pairwise or manybody potentials, and including the effects of
-periodic boundary conditions is discussed in <a class="reference internal" href="#thompson"><span>(Thompson)</span></a>.
+periodic boundary conditions is discussed in <A HREF = "#Thompson">(Thompson)</A>.
 The basic idea for manybody potentials is to treat each component of
 the force computation between a small cluster of atoms in the same
 manner as in the formula above for bond, angle, dihedral, etc
@@ -196,134 +85,88 @@ interactions.  Namely the quantity R dot F is summed over the atoms in
 the interaction, with the R vectors unwrapped by periodic boundaries
 so that the cluster of atoms is close together.  The total
 contribution for the cluster interaction is divided evenly among those
-atoms.</p>
-<p>The <a class="reference internal" href="dihedral_charmm.html"><em>dihedral_style charmm</em></a> style calculates
+atoms.
+</P>
+<P>The <A HREF = "dihedral_charmm.html">dihedral_style charmm</A> style calculates
 pairwise interactions between 1-4 atoms.  The virial contribution of
-these terms is included in the pair virial, not the dihedral virial.</p>
-<p>The KSpace contribution is calculated using the method in
-<a class="reference internal" href="#heyes"><span>(Heyes)</span></a> for the Ewald method and by the methodology described
-in <a class="reference internal" href="pair_srp.html#sirk"><span>(Sirk)</span></a> for PPPM.  The choice of KSpace solver is specified
-by the <a class="reference internal" href="kspace_style.html"><em>kspace_style pppm</em></a> command.  Note that for
+these terms is included in the pair virial, not the dihedral virial.
+</P>
+<P>The KSpace contribution is calculated using the method in
+<A HREF = "#Heyes">(Heyes)</A> for the Ewald method and by the methodology described
+in <A HREF = "#Sirk">(Sirk)</A> for PPPM.  The choice of KSpace solver is specified
+by the <A HREF = "kspace_style.html">kspace_style pppm</A> command.  Note that for
 PPPM, the calcluation requires 6 extra FFTs each timestep that
 per-atom stress is calculated.  Thus it can significantly increase the
 cost of the PPPM calculation if it is needed on a large fraction of
-the simulation timesteps.</p>
-<p>The <em>temp-ID</em> argument can be used to affect the per-atom velocities
+the simulation timesteps.
+</P>
+<P>The <I>temp-ID</I> argument can be used to affect the per-atom velocities
 used in the kinetic energy contribution to the total stress.  If the
 kinetic energy is not included in the stress, than the temperature
 compute is not used and can be specified as NULL.  If the kinetic
 energy is included and you wish to use atom velocities as-is, then
-<em>temp-ID</em> can also be specified as NULL.  If desired, the specified
+<I>temp-ID</I> can also be specified as NULL.  If desired, the specified
 temperature compute can be one that subtracts off a bias to leave each
 atom with only a thermal velocity to use in the formula above, e.g. by
 subtracting a background streaming velocity.  See the doc pages for
-individual <a class="reference internal" href="compute.html"><em>compute commands</em></a> to determine which ones
-include a bias.</p>
-<hr class="docutils" />
-<p>Note that as defined in the formula, per-atom stress is the negative
+individual <A HREF = "compute.html">compute commands</A> to determine which ones
+include a bias.
+</P>
+<HR>
+
+<P>Note that as defined in the formula, per-atom stress is the negative
 of the per-atom pressure tensor.  It is also really a stress*volume
 formulation, meaning the computed quantity is in units of
 pressure*volume.  It would need to be divided by a per-atom volume to
-have units of stress (pressure), but an individual atom&#8217;s volume is
+have units of stress (pressure), but an individual atom's volume is
 not well defined or easy to compute in a deformed solid or a liquid.
-See the <a class="reference internal" href="compute_voronoi_atom.html"><em>compute voronoi/atom</em></a> command for
-one possible way to estimate a per-atom volume.</p>
-<p>Thus, if the diagonal components of the per-atom stress tensor are
+See the <A HREF = "compute_voronoi_atom.html">compute voronoi/atom</A> command for
+one possible way to estimate a per-atom volume.
+</P>
+<P>Thus, if the diagonal components of the per-atom stress tensor are
 summed for all atoms in the system and the sum is divided by dV, where
 d = dimension and V is the volume of the system, the result should be
--P, where P is the total pressure of the system.</p>
-<p>These lines in an input script for a 3d system should yield that
-result.  I.e. the last 2 columns of thermo output will be the same:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute              peratom all stress/atom NULL
-compute              p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
-variable     press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
-thermo_style custom step temp etotal press v_press
-</pre></div>
-</div>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a per-atom array with 6 columns, which can be
+-P, where P is the total pressure of the system.
+</P>
+<P>These lines in an input script for a 3d system should yield that
+result.  I.e. the last 2 columns of thermo output will be the same:
+</P>
+<PRE>compute		peratom all stress/atom NULL
+compute		p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
+variable	press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
+thermo_style	custom step temp etotal press v_press 
+</PRE>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a per-atom array with 6 columns, which can be
 accessed by indices 1-6 by any command that uses per-atom values from
-a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The per-atom array values will be in pressure*volume
-<a class="reference internal" href="units.html"><em>units</em></a> as discussed above.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_pe.html"><em>compute pe</em></a>, <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="heyes"><strong>(Heyes)</strong> Heyes, Phys Rev B 49, 755 (1994),</p>
-<p id="sirk"><strong>(Sirk)</strong> Sirk, Moore, Brown, J Chem Phys, 138, 064505 (2013).</p>
-<p id="thompson"><strong>(Thompson)</strong> Thompson, Plimpton, Mattson, J Chem Phys, 131, 154107 (2009).</p>
-</div>
-</div>
+a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
+15</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The per-atom array values will be in pressure*volume
+<A HREF = "units.html">units</A> as discussed above.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_pe.html">compute pe</A>, <A HREF = "compute_pressure.html">compute pressure</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Heyes"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Heyes)</B> Heyes, Phys Rev B 49, 755 (1994),
+</P>
+<A NAME = "Sirk"></A>
 
-  <hr/>
+<P><B>(Sirk)</B> Sirk, Moore, Brown, J Chem Phys, 138, 064505 (2013).
+</P>
+<A NAME = "Thompson"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-        var DOCUMENTATION_OPTIONS = {
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-            COLLAPSE_INDEX:false,
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-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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-    <script type="text/javascript" src="_static/js/theme.js"></script>
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\ No newline at end of file
+<P><B>(Thompson)</B> Thompson, Plimpton, Mattson, J Chem Phys, 131, 154107 (2009).
+</P>
+</HTML>
diff --git a/doc/compute_temp.html b/doc/compute_temp.html
index fe956a4324..d669eee5e2 100644
--- a/doc/compute_temp.html
+++ b/doc/compute_temp.html
@@ -1,282 +1,117 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="compute-temp-command">
-<span id="index-0"></span><h1>compute temp command<a class="headerlink" href="#compute-temp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="compute-temp-cuda-command">
-<h1>compute temp/cuda command<a class="headerlink" href="#compute-temp-cuda-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>temp = style name of this compute command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all temp
-compute myTemp mobile temp
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the temperature of a group of
+
+
+<HR>
+
+<H3>compute temp command 
+</H3>
+<H3>compute temp/cuda command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID temp 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>temp = style name of this compute command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all temp
+compute myTemp mobile temp 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the temperature of a group of
 atoms.  A compute of this style can be used by any command that
-computes a temperature, e.g. <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, etc.</p>
-<p>The temperature is calculated by the formula KE = dim/2 N k T, where
+computes a temperature, e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_temp_rescale.html">fix
+temp/rescale</A>, <A HREF = "fix_nh.html">fix npt</A>, etc.
+</P>
+<P>The temperature is calculated by the formula KE = dim/2 N k T, where
 KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2),
 dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
-in the group, k = Boltzmann constant, and T = temperature.</p>
-<p>A kinetic energy tensor, stored as a 6-element vector, is also
+in the group, k = Boltzmann constant, and T = temperature.
+</P>
+<P>A kinetic energy tensor, stored as a 6-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor.  The formula for the components of the tensor is the same as
 the above formula, except that v^2 is replaced by vx*vy for the xy
 component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.</p>
-<p>The number of atoms contributing to the temperature is assumed to be
-constant for the duration of the run; use the <em>dynamic</em> option of the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command if this is not the case.</p>
-<p>This compute subtracts out degrees-of-freedom due to fixes that
-constrain molecular motion, such as <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and
-<a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This means the temperature of groups of
+zz, xy, xz, yz.
+</P>
+<P>The number of atoms contributing to the temperature is assumed to be
+constant for the duration of the run; use the <I>dynamic</I> option of the
+<A HREF = "compute_modify.html">compute_modify</A> command if this is not the case.
+</P>
+<P>This compute subtracts out degrees-of-freedom due to fixes that
+constrain molecular motion, such as <A HREF = "fix_shake.html">fix shake</A> and
+<A HREF = "fix_rigid.html">fix rigid</A>.  This means the temperature of groups of
 atoms that include these constraints will be computed correctly.  If
 needed, the subtracted degrees-of-freedom can be altered using the
-<em>extra</em> option of the <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
-<p>A compute of this style with the ID of &#8220;thermo_temp&#8221; is created when
-LAMMPS starts up, as if this command were in the input script:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute thermo_temp all temp
-</pre></div>
-</div>
-<p>See the &#8220;thermo_style&#8221; command for more details.</p>
-<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
+<I>extra</I> option of the <A HREF = "compute_modify.html">compute_modify</A> command.
+</P>
+<P>A compute of this style with the ID of "thermo_temp" is created when
+LAMMPS starts up, as if this command were in the input script:
+</P>
+<PRE>compute thermo_temp all temp 
+</PRE>
+<P>See the "thermo_style" command for more details.
+</P>
+<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em> suffix are functionally the same as the
+thermostatting.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I> suffix are functionally the same as the
 corresponding style without the suffix.  They have been optimized to
 run faster, depending on your available hardware, as discussed in
-<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.  The
+<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.  The
 accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.</p>
-<p>These accelerated styles are part of the USER-CUDA package.  They are
-only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar (the temperature) and a global
+results, except for round-off and precision issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA package.  They are
+only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the temperature) and a global
 vector of length 6 (KE tensor), which can be accessed by indices 1-6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
-vector are &#8220;extensive&#8221;.</p>
-<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
-vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_temp_partial.html"><em>compute temp/partial</em></a>, <a class="reference internal" href="compute_temp_region.html"><em>compute temp/region</em></a>, <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
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-        &copy; Copyright .
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-  
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+vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The scalar value calculated by this compute is "intensive".  The
+vector are "extensive".
+</P>
+<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
+vector values will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_temp_partial.html">compute temp/partial</A>, <A HREF = "compute_temp_region.html">compute
+temp/region</A>, <A HREF = "compute_pressure.html">compute
+pressure</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_temp_asphere.html b/doc/compute_temp_asphere.html
index 46080aa81b..2c6241da99 100644
--- a/doc/compute_temp_asphere.html
+++ b/doc/compute_temp_asphere.html
@@ -1,324 +1,163 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="compute-temp-asphere-command">
-<span id="index-0"></span><h1>compute temp/asphere command<a class="headerlink" href="#compute-temp-asphere-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/asphere keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>temp/asphere = style name of this compute command</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>bias</em> or <em>dof</em></li>
-</ul>
-<pre class="literal-block">
-<em>bias</em> value = bias-ID
+
+
+<HR>
+
+<H3>compute temp/asphere command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID temp/asphere keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>temp/asphere = style name of this compute command 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>bias</I> or <I>dof</I> 
+
+<PRE>  <I>bias</I> value = bias-ID
     bias-ID = ID of a temperature compute that removes a velocity bias
-  <em>dof</em> value = <em>all</em> or <em>rotate</em>
+  <I>dof</I> value = <I>all</I> or <I>rotate</I>
     all = compute temperature of translational and rotational degrees of freedom
-    rotate = compute temperature of just rotational degrees of freedom
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all temp/asphere
+    rotate = compute temperature of just rotational degrees of freedom 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all temp/asphere
 compute myTemp mobile temp/asphere bias tempCOM
-compute myTemp mobile temp/asphere dof rotate
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the temperature of a group of
+compute myTemp mobile temp/asphere dof rotate 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the temperature of a group of
 aspherical particles, including a contribution from both their
 translational and rotational kinetic energy.  This differs from the
-usual <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> command, which assumes point
-particles with only translational kinetic energy.</p>
-<p>Only finite-size particles (aspherical or spherical) can be included
+usual <A HREF = "compute_temp.html">compute temp</A> command, which assumes point
+particles with only translational kinetic energy.
+</P>
+<P>Only finite-size particles (aspherical or spherical) can be included
 in the group.  For 3d finite-size particles, each has 6 degrees of
 freedom (3 translational, 3 rotational).  For 2d finite-size
 particles, each has 3 degrees of freedom (2 translational, 1
-rotational).</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">This choice for degrees of freedom (dof) assumes that
+rotational).
+</P>
+<P>IMPORTANT NOTE: This choice for degrees of freedom (dof) assumes that
 all finite-size aspherical or spherical particles in your model will
 freely rotate, sampling all their rotational dof.  It is possible to
 use a combination of interaction potentials and fixes that induce no
 torque or otherwise constrain some of all of your particles so that
 this is not the case.  Then there are less dof and you should use the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify extra</em></a> command to adjust the dof
-accordingly.</p>
-</div>
-<p>For example, an aspherical particle with all three of its shape
+<A HREF = "compute_modify.html">compute_modify extra</A> command to adjust the dof
+accordingly.
+</P>
+<P>For example, an aspherical particle with all three of its shape
 parameters the same is a sphere.  If it does not rotate, then it
 should have 3 dof instead of 6 in 3d (or 2 instead of 3 in 2d).  A
 uniaxial aspherical particle has two of its three shape parameters the
 same.  If it does not rotate around the axis perpendicular to its
 circular cross section, then it should have 5 dof instead of 6 in 3d.
-The latter is the case for uniaxial ellipsoids in a <a class="reference internal" href="pair_gayberne.html"><em>GayBerne model</em></a> since there is no induced torque around the
+The latter is the case for uniaxial ellipsoids in a <A HREF = "pair_gayberne.html">GayBerne
+model</A> since there is no induced torque around the
 optical axis.  It will also be the case for biaxial ellipsoids when
 exactly two of the semiaxes have the same length and the corresponding
-relative well depths are equal.</p>
-<p>The translational kinetic energy is computed the same as is described
-by the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> command.  The rotational
+relative well depths are equal.
+</P>
+<P>The translational kinetic energy is computed the same as is described
+by the <A HREF = "compute_temp.html">compute temp</A> command.  The rotational
 kinetic energy is computed as 1/2 I w^2, where I is the inertia tensor
 for the aspherical particle and w is its angular velocity, which is
-computed from its angular momentum.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">For <a class="reference internal" href="dimension.html"><em>2d models</em></a>, particles are treated
+computed from its angular momentum.
+</P>
+<P>IMPORTANT NOTE: For <A HREF = "dimension.html">2d models</A>, particles are treated
 as ellipsoids, not ellipses, meaning their moments of inertia will be
-the same as in 3d.</p>
-</div>
-<p>A kinetic energy tensor, stored as a 6-element vector, is also
+the same as in 3d.
+</P>
+<P>A kinetic energy tensor, stored as a 6-element vector, is also
 calculated by this compute.  The formula for the components of the
 tensor is the same as the above formula, except that v^2 and w^2 are
 replaced by vx*vy and wx*wy for the xy component, and the appropriate
 elements of the inertia tensor are used.  The 6 components of the
-vector are ordered xx, yy, zz, xy, xz, yz.</p>
-<p>The number of atoms contributing to the temperature is assumed to be
-constant for the duration of the run; use the <em>dynamic</em> option of the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command if this is not the case.</p>
-<p>This compute subtracts out translational degrees-of-freedom due to
-fixes that constrain molecular motion, such as <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This means the
+vector are ordered xx, yy, zz, xy, xz, yz.
+</P>
+<P>The number of atoms contributing to the temperature is assumed to be
+constant for the duration of the run; use the <I>dynamic</I> option of the
+<A HREF = "compute_modify.html">compute_modify</A> command if this is not the case.
+</P>
+<P>This compute subtracts out translational degrees-of-freedom due to
+fixes that constrain molecular motion, such as <A HREF = "fix_shake.html">fix
+shake</A> and <A HREF = "fix_rigid.html">fix rigid</A>.  This means the
 temperature of groups of atoms that include these constraints will be
 computed correctly.  If needed, the subtracted degrees-of-freedom can
-be altered using the <em>extra</em> option of the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
-<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
+be altered using the <I>extra</I> option of the
+<A HREF = "compute_modify.html">compute_modify</A> command.
+</P>
+<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting.</p>
-<hr class="docutils" />
-<p>The keyword/value option pairs are used in the following ways.</p>
-<p>For the <em>bias</em> keyword, <em>bias-ID</em> refers to the ID of a temperature
-compute that removes a &#8220;bias&#8221; velocity from each atom.  This allows
+thermostatting.
+</P>
+<HR>
+
+<P>The keyword/value option pairs are used in the following ways.
+</P>
+<P>For the <I>bias</I> keyword, <I>bias-ID</I> refers to the ID of a temperature
+compute that removes a "bias" velocity from each atom.  This allows
 compute temp/sphere to compute its thermal temperature after the
 translational kinetic energy components have been altered in a
 prescribed way, e.g. to remove a flow velocity profile.  Thermostats
 that use this compute will work with this bias term.  See the doc
 pages for individual computes that calculate a temperature and the doc
-pages for fixes that perform thermostatting for more details.</p>
-<p>For the <em>dof</em> keyword, a setting of <em>all</em> calculates a temperature
+pages for fixes that perform thermostatting for more details.
+</P>
+<P>For the <I>dof</I> keyword, a setting of <I>all</I> calculates a temperature
 that includes both translational and rotational degrees of freedom.  A
-setting of <em>rotate</em> calculates a temperature that includes only
-rotational degrees of freedom.</p>
-<hr class="docutils" />
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar (the temperature) and a global
+setting of <I>rotate</I> calculates a temperature that includes only
+rotational degrees of freedom.
+</P>
+<HR>
+
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the temperature) and a global
 vector of length 6 (KE tensor), which can be accessed by indices 1-6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
-vector values are &#8220;extensive&#8221;.</p>
-<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
-vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This compute is part of the ASPHERE package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>This compute requires that atoms store angular momementum and a
-quaternion as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a>
-command.</p>
-<p>All particles in the group must be finite-size.  They cannot be point
+vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".
+</P>
+<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
+vector values will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This compute is part of the ASPHERE package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>This compute requires that atoms store angular momementum and a
+quaternion as defined by the <A HREF = "atom_style.html">atom_style ellipsoid</A>
+command.
+</P>
+<P>All particles in the group must be finite-size.  They cannot be point
 particles, but they can be aspherical or spherical as defined by their
-shape attribute.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_temp.html"><em>compute temp</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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+shape attribute.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_temp.html">compute temp</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_temp_chunk.html b/doc/compute_temp_chunk.html
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-            
-  <div class="section" id="compute-temp-chunk-command">
-<span id="index-0"></span><h1>compute temp/chunk command<a class="headerlink" href="#compute-temp-chunk-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/chunk chunkID value1 value2 ... keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>temp/chunk = style name of this compute command</li>
-<li>chunkID = ID of <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command</li>
-<li>zero or more values can be listed as value1,value2,etc</li>
-<li>value = <em>temp</em> or <em>kecom</em> or <em>internal</em></li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>temp = temperature of each chunk
+
+
+<HR>
+
+<H3>compute temp/chunk command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID temp/chunk chunkID value1 value2 ... keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>temp/chunk = style name of this compute command 
+
+<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
+
+<LI>zero or more values can be listed as value1,value2,etc 
+
+<LI>value = <I>temp</I> or <I>kecom</I> or <I>internal</I> 
+
+<PRE>  temp = temperature of each chunk
   kecom = kinetic energy of each chunk based on velocity of center of mass
-  internal = internal kinetic energy of each chunk
-</pre></div>
-</div>
-<ul class="simple">
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>com</em> or <em>bias</em> or <em>adof</em> or <em>cdof</em></li>
-</ul>
-<pre class="literal-block">
-<em>com</em> value = <em>yes</em> or <em>no</em>
+  internal = internal kinetic energy of each chunk 
+</PRE>
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>com</I> or <I>bias</I> or <I>adof</I> or <I>cdof</I> 
+
+<PRE>  <I>com</I> value = <I>yes</I> or <I>no</I>
     yes = subtract center-of-mass velocity from each chunk before calculating temperature
     no = do not subtract center-of-mass velocity
-  <em>bias</em> value = bias-ID
+  <I>bias</I> value = bias-ID
     bias-ID = ID of a temperature compute that removes a velocity bias
-  <em>adof</em> value = dof_per_atom
+  <I>adof</I> value = dof_per_atom
     dof_per_atom = define this many degrees-of-freedom per atom
-  <em>cdof</em> value = dof_per_chunk
-    dof_per_chunk = define this many degrees-of-freedom per chunk
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 fluid temp/chunk molchunk
+  <I>cdof</I> value = dof_per_chunk
+    dof_per_chunk = define this many degrees-of-freedom per chunk 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 fluid temp/chunk molchunk
 compute 1 fluid temp/chunk molchunk temp internal
-compute 1 fluid temp/chunk molchunk bias tpartial adof 2.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the temperature of a group of
+compute 1 fluid temp/chunk molchunk bias tpartial adof 2.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the temperature of a group of
 atoms that are also in chunks, after optionally subtracting out the
 center-of-mass velocity of each chunk.  By specifying optional values,
 it can also calulate the per-chunk temperature or energies of the
-multiple chunks of atoms.</p>
-<p>In LAMMPS, chunks are collections of atoms defined by a <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command, which assigns each atom
+multiple chunks of atoms.
+</P>
+<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
 as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> doc page and &#8220;<a class="reference internal" href="Section_howto.html#howto-23"><span>Section_howto 23</span></a> for details of how chunks can be
+molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
+23</A> for details of how chunks can be
 defined and examples of how they can be used to measure properties of
-a system.</p>
-<p>The temperature is calculated by the formula KE = DOF/2 k T, where KE =
+a system.
+</P>
+<P>The temperature is calculated by the formula KE = DOF/2 k T, where KE =
 total kinetic energy of all atoms assigned to chunks (sum of 1/2 m
 v^2), DOF = the total number of degrees of freedom for those atoms, k
-= Boltzmann constant, and T = temperature.</p>
-<p>The DOF is calculated as N*adof + Nchunk*cdof, where N = number of
+= Boltzmann constant, and T = temperature.
+</P>
+<P>The DOF is calculated as N*adof + Nchunk*cdof, where N = number of
 atoms contributing to the KE, adof = degrees of freedom per atom, and
 cdof = degrees of freedom per chunk.  By default adof = 2 or 3 =
-dimensionality of system, as set via the <a class="reference internal" href="dimension.html"><em>dimension</em></a>
+dimensionality of system, as set via the <A HREF = "dimension.html">dimension</A>
 command, and cdof = 0.0.  This gives the usual formula for
-temperature.</p>
-<p>A kinetic energy tensor, stored as a 6-element vector, is also
+temperature.
+</P>
+<P>A kinetic energy tensor, stored as a 6-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor.  The formula for the components of the tensor is the same as
 the above formula, except that v^2 is replaced by vx*vy for the xy
 component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.</p>
-<p>Note that the number of atoms contributing to the temperature is
+zz, xy, xz, yz.
+</P>
+<P>Note that the number of atoms contributing to the temperature is
 calculated each time the temperature is evaluated since it is assumed
 the atoms may be dynamically assigned to chunks.  Thus there is no
-need to use the <em>dynamic</em> option of the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command for this compute style.</p>
-<p>If any optional values are specified, then per-chunk quantities are
-also calculated and stored in a global array, as described below.</p>
-<p>The <em>temp</em> value calculates the temperature for each chunk by the
+need to use the <I>dynamic</I> option of the
+<A HREF = "compute_modify.html">compute_modify</A> command for this compute style.
+</P>
+<P>If any optional values are specified, then per-chunk quantities are
+also calculated and stored in a global array, as described below.
+</P>
+<P>The <I>temp</I> value calculates the temperature for each chunk by the
 formula KE = DOF/2 k T, where KE = total kinetic energy of the chunk
 of atoms (sum of 1/2 m v^2), DOF = the total number of degrees of
 freedom for all atoms in the chunk, k = Boltzmann constant, and T =
-temperature.</p>
-<p>The DOF in this case is calculated as N*adof + cdof, where N = number
+temperature.
+</P>
+<P>The DOF in this case is calculated as N*adof + cdof, where N = number
 of atoms in the chunk, adof = degrees of freedom per atom, and cdof =
 degrees of freedom per chunk.  By default adof = 2 or 3 =
-dimensionality of system, as set via the <a class="reference internal" href="dimension.html"><em>dimension</em></a>
+dimensionality of system, as set via the <A HREF = "dimension.html">dimension</A>
 command, and cdof = 0.0.  This gives the usual formula for
-temperature.</p>
-<p>The <em>kecom</em> value calculates the kinetic energy of each chunk as if
+temperature.
+</P>
+<P>The <I>kecom</I> value calculates the kinetic energy of each chunk as if
 all its atoms were moving with the velocity of the center-of-mass of
-the chunk.</p>
-<p>The <em>internal</em> value calculates the internal kinetic energy of each
+the chunk.
+</P>
+<P>The <I>internal</I> value calculates the internal kinetic energy of each
 chunk.  The interal KE is summed over the atoms in the chunk using an
-internal &#8220;thermal&#8221; velocity for each atom, which is its velocity minus
-the center-of-mass velocity of the chunk.</p>
-<hr class="docutils" />
-<p>Note that currently the global and per-chunk temperatures calculated
+internal "thermal" velocity for each atom, which is its velocity minus
+the center-of-mass velocity of the chunk.
+</P>
+<HR>
+
+<P>Note that currently the global and per-chunk temperatures calculated
 by this compute only include translational degrees of freedom for each
 atom.  No rotational degrees of freedom are included for finite-size
 particles.  Also no degrees of freedom are subtracted for any velocity
-bias or constraints that are applied, such as <a class="reference internal" href="compute_temp_partial.html"><em>compute temp/partial</em></a>, or <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a>
-or <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This is because those degrees of
+bias or constraints that are applied, such as <A HREF = "compute_temp_partial.html">compute
+temp/partial</A>, or <A HREF = "fix_shake.html">fix shake</A>
+or <A HREF = "fix_rigid.html">fix rigid</A>.  This is because those degrees of
 freedom (e.g. a constrained bond) could apply to sets of atoms that
 are both included and excluded from a specific chunk, and hence the
 concept is somewhat ill-defined.  In some cases, you can use the
-<em>adof</em> and <em>cdof</em> keywords to adjust the calculated degress of freedom
-appropriately, as explained below.</p>
-<p>Note that the per-chunk temperature calulated by this compute and the
-<a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk temp</em></a> command can be different.
+<I>adof</I> and <I>cdof</I> keywords to adjust the calculated degress of freedom
+appropriately, as explained below.
+</P>
+<P>Note that the per-chunk temperature calulated by this compute and the
+<A HREF = "fix_ave_chunk.html">fix ave/chunk temp</A> command can be different.
 This compute calculates the temperature for each chunk for a single
 snapshot.  Fix ave/chunk can do that but can also time average those
 values over many snapshots, or it can compute a temperature as if the
 atoms in the chunk on different timesteps were collected together as
 one set of atoms to calculate their temperature.  This compute allows
 the center-of-mass velocity of each chunk to be subtracted before
-calculating the temperature; fix ave/chunk does not.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Only atoms in the specified group contribute to the
-calculations performed by this compute.  The <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command defines its own group;
+calculating the temperature; fix ave/chunk does not.
+</P>
+<P>IMPORTANT NOTE: Only atoms in the specified group contribute to the
+calculations performed by this compute.  The <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command defines its own group;
 atoms will have a chunk ID = 0 if they are not in that group,
 signifying they are not assigned to a chunk, and will thus also not
-contribute to this calculation.  You can specify the &#8220;all&#8221; group for
+contribute to this calculation.  You can specify the "all" group for
 this command if you simply want to include atoms with non-zero chunk
-IDs.</p>
-</div>
-<p>The simplest way to output the per-chunk results of the compute
-temp/chunk calculation to a file is to use the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command, for example:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute cc1 all chunk/atom molecule
+IDs.
+</P>
+<P>The simplest way to output the per-chunk results of the compute
+temp/chunk calculation to a file is to use the <A HREF = "fix_ave_time.html">fix
+ave/time</A> command, for example:
+</P>
+<PRE>compute cc1 all chunk/atom molecule
 compute myChunk all temp/chunk cc1 temp
-fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector
-</pre></div>
-</div>
-<hr class="docutils" />
-<p>The keyword/value option pairs are used in the following ways.</p>
-<p>The <em>com</em> keyword can be used with a value of <em>yes</em> to subtract the
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
+</PRE>
+<HR>
+
+<P>The keyword/value option pairs are used in the following ways.
+</P>
+<P>The <I>com</I> keyword can be used with a value of <I>yes</I> to subtract the
 velocity of the center-of-mass for each chunk from the velocity of the
 atoms in that chunk, before calculating either the global or per-chunk
 temperature.  This can be useful if the atoms are streaming or
 otherwise moving collectively, and you wish to calculate only the
-thermal temperature.</p>
-<p>For the <em>bias</em> keyword, <em>bias-ID</em> refers to the ID of a temperature
-compute that removes a &#8220;bias&#8221; velocity from each atom.  This also
+thermal temperature.
+</P>
+<P>For the <I>bias</I> keyword, <I>bias-ID</I> refers to the ID of a temperature
+compute that removes a "bias" velocity from each atom.  This also
 allows calculation of the global or per-chunk temperature using only
 the thermal temperature of atoms in each chunk after the translational
 kinetic energy components have been altered in a prescribed way,
 e.g. to remove a velocity profile.  It also applies to the calculation
-of the other per-chunk values, such as <em>kecom</em> or <em>internal</em>, which
+of the other per-chunk values, such as <I>kecom</I> or <I>internal</I>, which
 involve the center-of-mass velocity of each chunk, which is calculated
 after the velocity bias is removed from each atom.  Note that the
 temperature compute will apply its bias globally to the entire system,
-not on a per-chunk basis.</p>
-<p>The <em>adof</em> and <em>cdof</em> keywords define the values used in the degree of
+not on a per-chunk basis.
+</P>
+<P>The <I>adof</I> and <I>cdof</I> keywords define the values used in the degree of
 freedom (DOF) formulas used for the global or per-chunk temperature,
 as described above.  They can be used to calculate a more appropriate
-temperature for some kinds of chunks.  Here are 3 examples:</p>
-<p>If spatially binned chunks contain some number of water molecules and
-<a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> is used to make each molecule rigid, then
+temperature for some kinds of chunks.  Here are 3 examples:
+</P>
+<P>If spatially binned chunks contain some number of water molecules and
+<A HREF = "fix_shake.html">fix shake</A> is used to make each molecule rigid, then
 you could calculate a temperature with 6 degrees of freedom (DOF) (3
-translational, 3 rotational) per molecule by setting <em>adof</em> to 2.0.</p>
-<p>If <a class="reference internal" href="compute_temp_partial.html"><em>compute temp/partial</em></a> is used with the
-<em>bias</em> keyword to only allow the x component of velocity to contribute
-to the temperature, then <em>adof</em> = 1.0 would be appropriate.</p>
-<p>If each chunk consists of a large molecule, with some number of its
-bonds constrained by <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> or the entire molecule
-by <a class="reference internal" href="fix_rigid.html"><em>fix rigid/small</em></a>, <em>adof</em> = 0.0 and <em>cdof</em> could be
+translational, 3 rotational) per molecule by setting <I>adof</I> to 2.0.
+</P>
+<P>If <A HREF = "compute_temp_partial.html">compute temp/partial</A> is used with the
+<I>bias</I> keyword to only allow the x component of velocity to contribute
+to the temperature, then <I>adof</I> = 1.0 would be appropriate.
+</P>
+<P>If each chunk consists of a large molecule, with some number of its
+bonds constrained by <A HREF = "fix_shake.html">fix shake</A> or the entire molecule
+by <A HREF = "fix_rigid.html">fix rigid/small</A>, <I>adof</I> = 0.0 and <I>cdof</I> could be
 set to the remaining degrees of freedom for the entire molecule
 (entire chunk in this case), e.g. 6 for 3d, or 3 for 2d, for a rigid
-molecule.</p>
-<hr class="docutils" />
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar (the temperature) and a global
+molecule.
+</P>
+<HR>
+
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the temperature) and a global
 vector of length 6 (KE tensor), which can be accessed by indices 1-6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>This compute also optionally calculates a global array, if one or more
+vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>This compute also optionally calculates a global array, if one or more
 of the optional values are specified.  The number of rows in the array
-= the number of chunks <em>Nchunk</em> as calculated by the specified
-<a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.  The number of
+= the number of chunks <I>Nchunk</I> as calculated by the specified
+<A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command.  The number of
 columns is the number of specifed values (1 or more).  These values
 can be accessed by any command that uses global array values from a
-compute as input.  Again, see <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
-vector values are &#8220;extensive&#8221;.  The array values are &#8220;intensive&#8221;.</p>
-<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
-vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.  The array values
-will be in temperature <a class="reference internal" href="units.html"><em>units</em></a> for the <em>temp</em> value, and in
-energy <a class="reference internal" href="units.html"><em>units</em></a> for the <em>kecom</em> and <em>internal</em> values.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>The <em>com</em> and <em>bias</em> keywords cannot be used together.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>, <a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk temp</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are com no, no bias, adof = dimensionality of the
-system (2 or 3), and cdof = 0.0.</p>
-</div>
-</div>
-
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+compute as input.  Again, see <A HREF = "Section_howto.html#howto_15">Section_howto
+15</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".  The array values are "intensive".
+</P>
+<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
+vector values will be in energy <A HREF = "units.html">units</A>.  The array values
+will be in temperature <A HREF = "units.html">units</A> for the <I>temp</I> value, and in
+energy <A HREF = "units.html">units</A> for the <I>kecom</I> and <I>internal</I> values.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>The <I>com</I> and <I>bias</I> keywords cannot be used together.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_temp.html">compute temp</A>, <A HREF = "fix_ave_chunk.html">fix ave/chunk
+temp</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are com no, no bias, adof = dimensionality of the
+system (2 or 3), and cdof = 0.0.
+</P>
+</HTML>
diff --git a/doc/compute_temp_com.html b/doc/compute_temp_com.html
index fcc1637c0b..5635c606d3 100644
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@@ -1,269 +1,98 @@
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-  <div class="section" id="compute-temp-com-command">
-<span id="index-0"></span><h1>compute temp/com command<a class="headerlink" href="#compute-temp-com-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/com
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>temp/com = style name of this compute command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all temp/com
-compute myTemp mobile temp/com
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the temperature of a group of
+
+
+<HR>
+
+<H3>compute temp/com command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID temp/com 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>temp/com = style name of this compute command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all temp/com
+compute myTemp mobile temp/com 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the temperature of a group of
 atoms, after subtracting out the center-of-mass velocity of the group.
 This is useful if the group is expected to have a non-zero net
 velocity for some reason.  A compute of this style can be used by any
 command that computes a temperature,
-e.g. <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, etc.</p>
-<p>After the center-of-mass velocity has been subtracted from each atom,
+e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_temp_rescale.html">fix
+temp/rescale</A>, <A HREF = "fix_nh.html">fix npt</A>, etc.
+</P>
+<P>After the center-of-mass velocity has been subtracted from each atom,
 the temperature is calculated by the formula KE = dim/2 N k T, where
 KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2),
 dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
-in the group, k = Boltzmann constant, and T = temperature.</p>
-<p>A kinetic energy tensor, stored as a 6-element vector, is also
+in the group, k = Boltzmann constant, and T = temperature.
+</P>
+<P>A kinetic energy tensor, stored as a 6-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor.  The formula for the components of the tensor is the same as
 the above formula, except that v^2 is replaced by vx*vy for the xy
 component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.</p>
-<p>The number of atoms contributing to the temperature is assumed to be
-constant for the duration of the run; use the <em>dynamic</em> option of the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command if this is not the case.</p>
-<p>The removal of the center-of-mass velocity by this fix is essentially
-computing the temperature after a &#8220;bias&#8221; has been removed from the
+zz, xy, xz, yz.
+</P>
+<P>The number of atoms contributing to the temperature is assumed to be
+constant for the duration of the run; use the <I>dynamic</I> option of the
+<A HREF = "compute_modify.html">compute_modify</A> command if this is not the case.
+</P>
+<P>The removal of the center-of-mass velocity by this fix is essentially
+computing the temperature after a "bias" has been removed from the
 velocity of the atoms.  If this compute is used with a fix command
 that performs thermostatting then this bias will be subtracted from
 each atom, thermostatting of the remaining thermal velocity will be
 performed, and the bias will be added back in.  Thermostatting fixes
-that work in this way include <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a>, and <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>.</p>
-<p>This compute subtracts out degrees-of-freedom due to fixes that
-constrain molecular motion, such as <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and
-<a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This means the temperature of groups of
+that work in this way include <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix
+temp/rescale</A>, <A HREF = "fix_temp_berendsen.html">fix
+temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix
+langevin</A>.
+</P>
+<P>This compute subtracts out degrees-of-freedom due to fixes that
+constrain molecular motion, such as <A HREF = "fix_shake.html">fix shake</A> and
+<A HREF = "fix_rigid.html">fix rigid</A>.  This means the temperature of groups of
 atoms that include these constraints will be computed correctly.  If
 needed, the subtracted degrees-of-freedom can be altered using the
-<em>extra</em> option of the <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
-<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
+<I>extra</I> option of the <A HREF = "compute_modify.html">compute_modify</A> command.
+</P>
+<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar (the temperature) and a global
+thermostatting.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the temperature) and a global
 vector of length 6 (KE tensor), which can be accessed by indices 1-6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
-vector values are &#8220;extensive&#8221;.</p>
-<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
-vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_temp.html"><em>compute temp</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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+vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".
+</P>
+<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
+vector values will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_temp.html">compute temp</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_temp_cs.html b/doc/compute_temp_cs.html
index fa304fa97e..f548d3c652 100644
--- a/doc/compute_temp_cs.html
+++ b/doc/compute_temp_cs.html
@@ -1,167 +1,52 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="compute-temp-cs-command">
-<span id="index-0"></span><h1>compute temp/cs command<a class="headerlink" href="#compute-temp-cs-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<p>compute ID group-ID temp/cs group1 group2 pre</p>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>temp/cs = style name of this compute command</li>
-<li>group1 = group-ID of either cores or shells</li>
-<li>group2 = group-ID of either shells or cores</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute oxygen_c-s all temp/cs O_core O_shell
-compute core_shells all temp/cs cores shells
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the temperature of a system based
+
+
+<HR>
+
+<H3>compute temp/cs command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<P>compute ID group-ID temp/cs group1 group2 pre
+</P>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>temp/cs = style name of this compute command
+<LI>group1 = group-ID of either cores or shells
+<LI>group2 = group-ID of either shells or cores 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute oxygen_c-s all temp/cs O_core O_shell
+compute core_shells all temp/cs cores shells 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the temperature of a system based
 on the center-of-mass velocity of atom pairs that are bonded to each
 other.  This compute is designed to be used with the adiabatic
-core/shell model of <a class="reference internal" href="pair_cs.html#mitchellfinchham"><span>(Mitchell and Finchham)</span></a>.  See
-<a class="reference internal" href="Section_howto.html#howto-25"><span>Section_howto 25</span></a> of the manual for an
+core/shell model of <A HREF = "#MitchellFinchham">(Mitchell and Finchham)</A>.  See
+<A HREF = "Section_howto.html#howto_25">Section_howto 25</A> of the manual for an
 overview of the model as implemented in LAMMPS.  Specifically, this
 compute enables correct temperature calculation and thermostatting of
 core/shell pairs where it is desirable for the internal degrees of
 freedom of the core/shell pairs to not be influenced by a thermostat.
 A compute of this style can be used by any command that computes a
-temperature via <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> e.g. <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, etc.</p>
-<p>For this compute, core and shell particles are specified by two
+temperature via <A HREF = "fix_modify.html">fix_modify</A> e.g. <A HREF = "fix_temp_rescale.html">fix
+temp/rescale</A>, <A HREF = "fix_nh.html">fix npt</A>, etc.
+</P>
+<P>For this compute, core and shell particles are specified by two
 respective group IDs, which can be defined using the
-<a class="reference internal" href="group.html"><em>group</em></a> command.  The number of atoms in the two groups
+<A HREF = "group.html">group</A> command.  The number of atoms in the two groups
 must be the same and there should be one bond defined between a pair
-of atoms in the two groups.</p>
-<p>The temperature is calculated by the formula KE = dim/2 N k T, where
+of atoms in the two groups.  
+</P>
+<P>The temperature is calculated by the formula KE = dim/2 N k T, where
 KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2),
 dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
 in the group, k = Boltzmann constant, and T = temperature.  Note that
@@ -170,113 +55,66 @@ the velocity of the center-of-mass (COM) of the core/shell pair the
 atom is part of.  Note that atoms that are not core or shell particles
 are also included in the temperature calculation (if they are in the
 specified group-ID); they contribute to the total kinetic energy in
-the usual way.</p>
-<p>A kinetic energy tensor, stored as a 6-element vector, is also
+the usual way.
+</P>
+<P>A kinetic energy tensor, stored as a 6-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor.  The formula for the components of the tensor is the same as
 the above formula, except that v^2 is replaced by vx*vy for the xy
 component, etc.  The 6 components of the vector are ordered xx, yy,
 zz, xy, xz, yz.  Again, the velocity of each core or shell atom is its
-COM velocity.</p>
-<p>The change this fix makes to core/shell atom velocities is essentially
-computing the temperature after a &#8220;bias&#8221; has been removed from the
-velocity of the atoms.  This &#8220;bias&#8221; is the velocity of the atom
+COM velocity.
+</P>
+<P>The change this fix makes to core/shell atom velocities is essentially
+computing the temperature after a "bias" has been removed from the
+velocity of the atoms.  This "bias" is the velocity of the atom
 relative to the COM velocity of the core/shell pair.  If this compute
 is used with a fix command that performs thermostatting then this bias
 will be subtracted from each atom, thermostatting of the remaining COM
 velocity will be performed, and the bias will be added back in.  This
 means the thermostating will effectively be performed on the
 core/shell pairs, instead of on the individual core and shell atoms.
-Thermostatting fixes that work in this way include <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a>, and <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>.</p>
-<p>The internal energy of core/shell pairs can be calculated by the
-<a class="reference internal" href="compute_temp_chunk.html"><em>compute temp/chunk</em></a> command, if chunks are
-defined as core/shell pairs.  See <a class="reference internal" href="Section_howto.html#howto-25"><span>Section_howto 25</span></a> for more discussion on how to do this.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar (the temperature) and a global
+Thermostatting fixes that work in this way include <A HREF = "fix_nh.html">fix
+nvt</A>, <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>, <A HREF = "fix_temp_berendsen.html">fix
+temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix
+langevin</A>.
+</P>
+<P>The internal energy of core/shell pairs can be calculated by the
+<A HREF = "compute_temp_chunk.html">compute temp/chunk</A> command, if chunks are
+defined as core/shell pairs.  See <A HREF = "Section_howto.html#howto_25">Section_howto
+25</A> for more discussion on how to do this.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the temperature) and a global
 vector of length 6 (KE tensor), which can be accessed by indices 1-6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.</p>
-<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
-vector values are &#8220;extensive&#8221;.</p>
-<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
-vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>The number of core/shell pairs contributing to the temperature is
+vector values from a compute as input.
+</P>
+<P>The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".
+</P>
+<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
+vector values will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>The number of core/shell pairs contributing to the temperature is
 assumed to be constant for the duration of the run.  No fixes should
-be used which generate new molecules or atoms during a simulation.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>, <a class="reference internal" href="compute_temp_chunk.html"><em>compute temp/chunk</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="mitchellfinchham"><strong>(Mitchell and Finchham)</strong> Mitchell, Finchham, J Phys Condensed Matter,
-5, 1031-1038 (1993).</p>
-</div>
-</div>
+be used which generate new molecules or atoms during a simulation.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_temp.html">compute temp</A>, <A HREF = "compute_temp_chunk.html">compute
+temp/chunk</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "MitchellFinchham"></A>
 
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+<P><B>(Mitchell and Finchham)</B> Mitchell, Finchham, J Phys Condensed Matter,
+5, 1031-1038 (1993).
+</P>
+</HTML>
diff --git a/doc/compute_temp_deform.html b/doc/compute_temp_deform.html
index fce44f069a..1a2af61281 100644
--- a/doc/compute_temp_deform.html
+++ b/doc/compute_temp_deform.html
@@ -1,311 +1,139 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="compute-temp-deform-command">
-<span id="index-0"></span><h1>compute temp/deform command<a class="headerlink" href="#compute-temp-deform-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/deform
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>temp/deform = style name of this compute command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute myTemp all temp/deform
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the temperature of a group of
+
+
+<HR>
+
+<H3>compute temp/deform command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID temp/deform 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>temp/deform = style name of this compute command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute myTemp all temp/deform 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the temperature of a group of
 atoms, after subtracting out a streaming velocity induced by the
 simulation box changing size and/or shape, for example in a
 non-equilibrium MD (NEMD) simulation.  The size/shape change is
-induced by use of the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> command.  A compute
-of this style is created by the <a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a>
+induced by use of the <A HREF = "fix_deform.html">fix deform</A> command.  A compute
+of this style is created by the <A HREF = "fix_nvt_sllod.html">fix nvt/sllod</A>
 command to compute the thermal temperature of atoms for thermostatting
 purposes.  A compute of this style can also be used by any command
-that computes a temperature, e.g. <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>,
-<a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, etc.</p>
-<p>The deformation fix changes the box size and/or shape over time, so
+that computes a temperature, e.g. <A HREF = "thermo_modify.html">thermo_modify</A>,
+<A HREF = "fix_temp_rescale.html">fix temp/rescale</A>, <A HREF = "fix_nh.html">fix npt</A>, etc.
+</P>
+<P>The deformation fix changes the box size and/or shape over time, so
 each atom in the simulation box can be thought of as having a
-&#8220;streaming&#8221; velocity.  For example, if the box is being sheared in x,
+"streaming" velocity.  For example, if the box is being sheared in x,
 relative to y, then atoms at the bottom of the box (low y) have a
 small x velocity, while atoms at the top of the box (hi y) have a
 large x velocity.  This position-dependent streaming velocity is
-subtracted from each atom&#8217;s actual velocity to yield a thermal
-velocity which is used to compute the temperature.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last"><a class="reference internal" href="fix_deform.html"><em>Fix deform</em></a> has an option for
+subtracted from each atom's actual velocity to yield a thermal
+velocity which is used to compute the temperature.
+</P>
+<P>IMPORTANT NOTE: <A HREF = "fix_deform.html">Fix deform</A> has an option for
 remapping either atom coordinates or velocities to the changing
 simulation box.  When using this compute in conjunction with a
 deforming box, fix deform should NOT remap atom positions, but rather
 should let atoms respond to the changing box by adjusting their own
-velocities (or let <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> remap the atom
-velocities, see it&#8217;s remap option).  If fix deform does remap atom
+velocities (or let <A HREF = "fix_deform.html">fix deform</A> remap the atom
+velocities, see it's remap option).  If fix deform does remap atom
 positions, then they appear to move with the box but their velocity is
 not changed, and thus they do NOT have the streaming velocity assumed
 by this compute.  LAMMPS will warn you if fix deform is defined and
-its remap setting is not consistent with this compute.</p>
-</div>
-<p>After the streaming velocity has been subtracted from each atom, the
+its remap setting is not consistent with this compute.
+</P>
+<P>After the streaming velocity has been subtracted from each atom, the
 temperature is calculated by the formula KE = dim/2 N k T, where KE =
 total kinetic energy of the group of atoms (sum of 1/2 m v^2), dim = 2
 or 3 = dimensionality of the simulation, N = number of atoms in the
 group, k = Boltzmann constant, and T = temperature.  Note that v in
-the kinetic energy formula is the atom&#8217;s thermal velocity.</p>
-<p>A kinetic energy tensor, stored as a 6-element vector, is also
+the kinetic energy formula is the atom's thermal velocity.
+</P>
+<P>A kinetic energy tensor, stored as a 6-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor.  The formula for the components of the tensor is the same as
 the above formula, except that v^2 is replaced by vx*vy for the xy
 component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.</p>
-<p>The number of atoms contributing to the temperature is assumed to be
-constant for the duration of the run; use the <em>dynamic</em> option of the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command if this is not the case.</p>
-<p>The removal of the box deformation velocity component by this fix is
-essentially computing the temperature after a &#8220;bias&#8221; has been removed
+zz, xy, xz, yz.
+</P>
+<P>The number of atoms contributing to the temperature is assumed to be
+constant for the duration of the run; use the <I>dynamic</I> option of the
+<A HREF = "compute_modify.html">compute_modify</A> command if this is not the case.
+</P>
+<P>The removal of the box deformation velocity component by this fix is
+essentially computing the temperature after a "bias" has been removed
 from the velocity of the atoms.  If this compute is used with a fix
 command that performs thermostatting then this bias will be subtracted
 from each atom, thermostatting of the remaining thermal velocity will
 be performed, and the bias will be added back in.  Thermostatting
-fixes that work in this way include <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a>, and <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The temperature calculated by this compute is only
+fixes that work in this way include <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix
+temp/rescale</A>, <A HREF = "fix_temp_berendsen.html">fix
+temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix
+langevin</A>.
+</P>
+<P>IMPORTANT NOTE: The temperature calculated by this compute is only
 accurate if the atoms are indeed moving with a stream velocity profile
 that matches the box deformation.  If not, then the compute will
 subtract off an incorrect stream velocity, yielding a bogus thermal
 temperature.  You should NOT assume that your atoms are streaming at
 the same rate the box is deforming.  Rather, you should monitor their
-velocity profile, e.g. via the <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>
-command.  And you can compare the results of this compute to <a class="reference internal" href="compute_temp_profile.html"><em>compute temp/profile</em></a>, which actually calculates the
+velocity profile, e.g. via the <A HREF = "fix_ave_spatial.html">fix ave/spatial</A>
+command.  And you can compare the results of this compute to <A HREF = "compute_temp_profile.html">compute
+temp/profile</A>, which actually calculates the
 stream profile before subtracting it.  If the two computes do not give
 roughly the same temperature, then your atoms are not streaming
-consistent with the box deformation.  See the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> command for more details on ways to get atoms
-to stream consistently with the box deformation.</p>
-</div>
-<p>This compute subtracts out degrees-of-freedom due to fixes that
-constrain molecular motion, such as <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and
-<a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This means the temperature of groups of
+consistent with the box deformation.  See the <A HREF = "fix_deform.html">fix
+deform</A> command for more details on ways to get atoms
+to stream consistently with the box deformation.
+</P>
+<P>This compute subtracts out degrees-of-freedom due to fixes that
+constrain molecular motion, such as <A HREF = "fix_shake.html">fix shake</A> and
+<A HREF = "fix_rigid.html">fix rigid</A>.  This means the temperature of groups of
 atoms that include these constraints will be computed correctly.  If
 needed, the subtracted degrees-of-freedom can be altered using the
-<em>extra</em> option of the <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
-<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
+<I>extra</I> option of the <A HREF = "compute_modify.html">compute_modify</A> command.
+</P>
+<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar (the temperature) and a global
+thermostatting.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the temperature) and a global
 vector of length 6 (KE tensor), which can be accessed by indices 1-6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
-vector values are &#8220;extensive&#8221;.</p>
-<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
-vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_temp_ramp.html"><em>compute temp/ramp</em></a>, <a class="reference internal" href="compute_temp_profile.html"><em>compute temp/profile</em></a>, <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a>,
-<a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
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-        &copy; Copyright .
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\ No newline at end of file
+vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".
+</P>
+<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
+vector values will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_temp_ramp.html">compute temp/ramp</A>, <A HREF = "compute_temp_profile.html">compute
+temp/profile</A>, <A HREF = "fix_deform.html">fix deform</A>,
+<A HREF = "fix_nvt_sllod.html">fix nvt/sllod</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_temp_deform_eff.html b/doc/compute_temp_deform_eff.html
index 91745062d6..6331c8e915 100644
--- a/doc/compute_temp_deform_eff.html
+++ b/doc/compute_temp_deform_eff.html
@@ -1,250 +1,78 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="compute-temp-deform-eff-command">
-<span id="index-0"></span><h1>compute temp/deform/eff command<a class="headerlink" href="#compute-temp-deform-eff-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/deform/eff
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>temp/deform/eff = style name of this compute command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute myTemp all temp/deform/eff
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the temperature of a group of
-nuclei and electrons in the <a class="reference internal" href="pair_eff.html"><em>electron force field</em></a>
+
+
+<HR>
+
+<H3>compute temp/deform/eff command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID temp/deform/eff 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>temp/deform/eff = style name of this compute command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute myTemp all temp/deform/eff 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the temperature of a group of
+nuclei and electrons in the <A HREF = "pair_eff.html">electron force field</A>
 model, after subtracting out a streaming velocity induced by the
 simulation box changing size and/or shape, for example in a
 non-equilibrium MD (NEMD) simulation.  The size/shape change is
-induced by use of the <code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">deform/eff</span></code> command.  A
-compute of this style is created by the <a class="reference internal" href="fix_nvt_sllod_eff.html"><em>fix nvt/sllod/eff</em></a> command to compute the thermal
+induced by use of the <A HREF = "fix_deform_eff.html">fix deform/eff</A> command.  A
+compute of this style is created by the <A HREF = "fix_nvt_sllod_eff.html">fix
+nvt/sllod/eff</A> command to compute the thermal
 temperature of atoms for thermostatting purposes.  A compute of this
 style can also be used by any command that computes a temperature,
-e.g. <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt/eff</em></a>,
-etc.</p>
-<p>The calculation performed by this compute is exactly like that
-described by the <a class="reference internal" href="compute_temp_deform.html"><em>compute temp/deform</em></a>
+e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_nh.html">fix npt/eff</A>,
+etc.
+</P>
+<P>The calculation performed by this compute is exactly like that
+described by the <A HREF = "compute_temp_deform.html">compute temp/deform</A>
 command, except that the formula for the temperature includes the
-radial electron velocity contributions, as discussed by the <a class="reference internal" href="compute_temp_eff.html"><em>compute temp/eff</em></a> command.  Note that only the
+radial electron velocity contributions, as discussed by the <A HREF = "compute_temp_eff.html">compute
+temp/eff</A> command.  Note that only the
 translational degrees of freedom for each nuclei or electron are
 affected by the streaming velocity adjustment.  The radial velocity
-component of the electrons is not affected.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar (the temperature) and a global
+component of the electrons is not affected.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the temperature) and a global
 vector of length 6 (KE tensor), which can be accessed by indices 1-6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
-vector values are &#8220;extensive&#8221;.</p>
-<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
-vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This compute is part of the USER-EFF package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_temp_ramp.html"><em>compute temp/ramp</em></a>, <code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">deform/eff</span></code>, <a class="reference internal" href="fix_nvt_sllod_eff.html"><em>fix nvt/sllod/eff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
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+vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".
+</P>
+<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
+vector values will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This compute is part of the USER-EFF package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_temp_ramp.html">compute temp/ramp</A>, <A HREF = "fix_deform_eff.html">fix
+deform/eff</A>, <A HREF = "fix_nvt_sllod_eff.html">fix
+nvt/sllod/eff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_temp_drude.html b/doc/compute_temp_drude.html
index ddc47ddcd6..96d3aac384 100644
--- a/doc/compute_temp_drude.html
+++ b/doc/compute_temp_drude.html
@@ -1,259 +1,87 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="compute-temp-drude-command">
-<span id="index-0"></span><h1>compute temp/drude command<a class="headerlink" href="#compute-temp-drude-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/drude
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>temp/drude = style name of this compute command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute TDRUDE all temp/drude
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the temperatures of core-Drude
+
+
+<HR>
+
+<H3>compute temp/drude command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID temp/drude 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>temp/drude = style name of this compute command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute TDRUDE all temp/drude 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the temperatures of core-Drude
 pairs.  This compute is designed to be used with the thermalized Drude
 oscillator model.  This compute is designed to be used with the
-<a class="reference internal" href="tutorial_drude.html"><em>thermalized Drude oscillator model</em></a>.  Polarizable
-models in LAMMPS are described in <a class="reference internal" href="Section_howto.html#howto-25"><span>this Section</span></a>.</p>
-<p>Drude oscillators consist of a core particle and a Drude particle
+<A HREF = "tutorial_drude.html">thermalized Drude oscillator model</A>.  Polarizable
+models in LAMMPS are described in <A HREF = "Section_howto.html#howto_25">this
+Section</A>.
+</P>
+<P>Drude oscillators consist of a core particle and a Drude particle
 connected by a harmonic bond, and the relative motion of these Drude
 oscillators is usually maintained cold by a specific thermostat that
 acts on the relative motion of the core-Drude particle
 pairs. Therefore, because LAMMPS considers Drude particles as normal
-atoms in its default temperature compute (<a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> command), the reduced temperature of the
-core-Drude particle pairs is not calculated correctly.</p>
-<p>By contrast, this compute calculates the temperature of the cores
+atoms in its default temperature compute (<A HREF = "compute_temp.html">compute
+temp</A> command), the reduced temperature of the
+core-Drude particle pairs is not calculated correctly.
+</P>
+<P>By contrast, this compute calculates the temperature of the cores
 using center-of-mass velocities of the core-Drude pairs, and the
 reduced temperature of the Drude particles using the relative
 velocities of the Drude particles with respect to their cores.
 Non-polarizable atoms are considered as cores.  Their velocities
-contribute to the temperature of the cores.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar (the temperature) and a global
+contribute to the temperature of the cores.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the temperature) and a global
 vector of length 6, which can be accessed by indices 1-6, whose components
-are</p>
-<ol class="arabic simple">
-<li>temperature of the centers of mass (temperature units)</li>
-<li>temperature of the dipoles (temperature units)</li>
-<li>number of degrees of freedom of the centers of mass</li>
-<li>number of degrees of freedom of the dipoles</li>
-<li>kinetic energy of the centers of mass (energy units)</li>
-<li>kinetic energy of the dipoles (energy units)</li>
-</ol>
-<p>These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>Both the scalar value and the first two values of the vector
-calculated by this compute are &#8220;intensive&#8221;.  The other 4 vector values
-are &#8220;extensive&#8221;.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>The number of degrees of freedom contributing to the temperature is
-assumed to be constant for the duration of the run unless the
-<em>fix_modify</em> command sets the option <em>dynamic yes</em>.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_drude.html"><em>fix drude</em></a>, <a class="reference internal" href="fix_langevin_drude.html"><em>fix langevin_drude</em></a>, <a class="reference internal" href="fix_drude_transform.html"><em>fix drude/transform</em></a>, <a class="reference internal" href="pair_thole.html"><em>pair_style thole</em></a>, <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
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+are
+</P>
+<OL><LI>temperature of the centers of mass (temperature units)
+<LI>temperature of the dipoles (temperature units)
+<LI>number of degrees of freedom of the centers of mass
+<LI>number of degrees of freedom of the dipoles
+<LI>kinetic energy of the centers of mass (energy units)
+<LI>kinetic energy of the dipoles (energy units) 
+</OL>
+<P>These values can be used by any command that uses global scalar or
+vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>Both the scalar value and the first two values of the vector
+calculated by this compute are "intensive".  The other 4 vector values
+are "extensive".
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>The number of degrees of freedom contributing to the temperature is
+assumed to be constant for the duration of the run unless the 
+<I>fix_modify</I> command sets the option <I>dynamic yes</I>.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_drude.html">fix drude</A>, <A HREF = "fix_langevin_drude.html">fix
+langevin_drude</A>, <A HREF = "fix_drude_transform.html">fix
+drude/transform</A>, <A HREF = "pair_thole.html">pair_style
+thole</A>, <A HREF = "compute_temp.html">compute temp</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_temp_eff.html b/doc/compute_temp_eff.html
index 35fac9f0bb..3cc20e9db7 100644
--- a/doc/compute_temp_eff.html
+++ b/doc/compute_temp_eff.html
@@ -1,275 +1,100 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="compute-temp-eff-command">
-<span id="index-0"></span><h1>compute temp/eff command<a class="headerlink" href="#compute-temp-eff-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/eff
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>temp/eff = style name of this compute command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all temp/eff
-compute myTemp mobile temp/eff
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the temperature of a group of
-nuclei and electrons in the <a class="reference internal" href="pair_eff.html"><em>electron force field</em></a>
+
+
+<HR>
+
+<H3>compute temp/eff command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID temp/eff 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>temp/eff = style name of this compute command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all temp/eff
+compute myTemp mobile temp/eff 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the temperature of a group of
+nuclei and electrons in the <A HREF = "pair_eff.html">electron force field</A>
 model.  A compute of this style can be used by commands that compute a
-temperature, e.g. <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>, <code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">npt/eff</span></code>, etc.</p>
-<p>The temperature is calculated by the formula KE = dim/2 N k T, where
+temperature, e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_npt_eff.html">fix
+npt/eff</A>, etc.
+</P>
+<P>The temperature is calculated by the formula KE = dim/2 N k T, where
 KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2 for
 nuclei and sum of 1/2 (m v^2 + 3/4 m s^2) for electrons, where s
 includes the radial electron velocity contributions), dim = 2 or 3 =
 dimensionality of the simulation, N = number of atoms (only total
-number of nuclei in the eFF (see the <a class="reference internal" href="pair_style.html"><em>pair_eff</em></a>
+number of nuclei in the eFF (see the <A HREF = "pair_style.html">pair_eff</A>
 command) in the group, k = Boltzmann constant, and T = temperature.
 This expression is summed over all nuclear and electronic degrees of
 freedom, essentially by setting the kinetic contribution to the heat
 capacity to 3/2k (where only nuclei contribute). This subtlety is
 valid for temperatures well below the Fermi temperature, which for
 densities two to five times the density of liquid H2 ranges from
-86,000 to 170,000 K.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">For eFF models, in order to override the default
+86,000 to 170,000 K.
+</P>
+<P>IMPORTANT NOTE: For eFF models, in order to override the default
 temperature reported by LAMMPS in the thermodynamic quantities
-reported via the <a class="reference internal" href="thermo.html"><em>thermo</em></a> command, the user should apply a
-<a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a> command, as shown in the following
-example:</p>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>compute         effTemp all temp/eff
-thermo_style    custom step etotal pe ke temp press
-thermo_modify   temp effTemp
-</pre></div>
-</div>
-<p>A 6-component kinetic energy tensor is also calculated by this compute
+reported via the <A HREF = "thermo.html">thermo</A> command, the user should apply a
+<A HREF = "thermo_modify.html">thermo_modify</A> command, as shown in the following
+example:
+</P>
+<PRE>compute         effTemp all temp/eff
+thermo_style    custom step etotal pe ke temp press 
+thermo_modify   temp effTemp 
+</PRE>
+<P>A 6-component kinetic energy tensor is also calculated by this compute
 for use in the computation of a pressure tensor.  The formula for the
 components of the tensor is the same as the above formula, except that
 v^2 is replaced by vx * vy for the xy component, etc.  For the eFF,
-again, the radial electronic velocities are also considered.</p>
-<p>The number of atoms contributing to the temperature is assumed to be
-constant for the duration of the run; use the <em>dynamic</em> option of the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command if this is not the case.</p>
-<p>This compute subtracts out degrees-of-freedom due to fixes that
-constrain molecular motion, such as <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and
-<a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This means the temperature of groups of
+again, the radial electronic velocities are also considered.
+</P>
+<P>The number of atoms contributing to the temperature is assumed to be
+constant for the duration of the run; use the <I>dynamic</I> option of the
+<A HREF = "compute_modify.html">compute_modify</A> command if this is not the case.
+</P>
+<P>This compute subtracts out degrees-of-freedom due to fixes that
+constrain molecular motion, such as <A HREF = "fix_shake.html">fix shake</A> and
+<A HREF = "fix_rigid.html">fix rigid</A>.  This means the temperature of groups of
 atoms that include these constraints will be computed correctly.  If
 needed, the subtracted degrees-of-freedom can be altered using the
-<em>extra</em> option of the <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
-<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
+<I>extra</I> option of the <A HREF = "compute_modify.html">compute_modify</A> command.
+</P>
+<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting.</p>
-<p><strong>Output info:</strong></p>
-<p>The scalar value calculated by this compute is &#8220;intensive&#8221;, meaning it
+thermostatting.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>The scalar value calculated by this compute is "intensive", meaning it
 is independent of the number of atoms in the simulation.  The vector
-values are &#8220;extensive&#8221;, meaning they scale with the number of atoms in
-the simulation.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This compute is part of the USER-EFF package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_temp_partial.html"><em>compute temp/partial</em></a>, <a class="reference internal" href="compute_temp_region.html"><em>compute temp/region</em></a>, <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
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-        &copy; Copyright .
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+values are "extensive", meaning they scale with the number of atoms in
+the simulation.
+</P>
+<P><B>Restrictions:</B> 
+</P>
+<P>This compute is part of the USER-EFF package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_temp_partial.html">compute temp/partial</A>, <A HREF = "compute_temp_region.html">compute
+temp/region</A>, <A HREF = "compute_pressure.html">compute
+pressure</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_temp_partial.html b/doc/compute_temp_partial.html
index 937bf8f469..5385c5bfae 100644
--- a/doc/compute_temp_partial.html
+++ b/doc/compute_temp_partial.html
@@ -1,287 +1,125 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="compute-temp-partial-command">
-<span id="index-0"></span><h1>compute temp/partial command<a class="headerlink" href="#compute-temp-partial-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="compute-temp-partial-cuda-command">
-<h1>compute temp/partial/cuda command<a class="headerlink" href="#compute-temp-partial-cuda-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/partial xflag yflag zflag
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>temp/partial = style name of this compute command</li>
-<li>xflag,yflag,zflag = 0/1 for whether to exclude/include this dimension</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute newT flow temp/partial 1 1 0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the temperature of a group of
+
+
+<HR>
+
+<H3>compute temp/partial command 
+</H3>
+<H3>compute temp/partial/cuda command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID temp/partial xflag yflag zflag 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>temp/partial = style name of this compute command
+<LI>xflag,yflag,zflag = 0/1 for whether to exclude/include this dimension 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute newT flow temp/partial 1 1 0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the temperature of a group of
 atoms, after excluding one or more velocity components.  A compute of
 this style can be used by any command that computes a temperature,
-e.g. <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, etc.</p>
-<p>The temperature is calculated by the formula KE = dim/2 N k T, where
+e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_temp_rescale.html">fix
+temp/rescale</A>, <A HREF = "fix_nh.html">fix npt</A>, etc.
+</P>
+<P>The temperature is calculated by the formula KE = dim/2 N k T, where
 KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2),
 dim = dimensionality of the simulation, N = number of atoms in the
 group, k = Boltzmann constant, and T = temperature.  The calculation
 of KE excludes the x, y, or z dimensions if xflag, yflag, or zflag =
 0.  The dim parameter is adjusted to give the correct number of
-degrees of freedom.</p>
-<p>A kinetic energy tensor, stored as a 6-element vector, is also
+degrees of freedom.
+</P>
+<P>A kinetic energy tensor, stored as a 6-element vector, is also
 calculated by this compute for use in the calculation of a pressure
 tensor.  The formula for the components of the tensor is the same as
 the above formula, except that v^2 is replaced by vx*vy for the xy
 component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.</p>
-<p>The number of atoms contributing to the temperature is assumed to be
-constant for the duration of the run; use the <em>dynamic</em> option of the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command if this is not the case.</p>
-<p>The removal of velocity components by this fix is essentially
-computing the temperature after a &#8220;bias&#8221; has been removed from the
+zz, xy, xz, yz.
+</P>
+<P>The number of atoms contributing to the temperature is assumed to be
+constant for the duration of the run; use the <I>dynamic</I> option of the
+<A HREF = "compute_modify.html">compute_modify</A> command if this is not the case.
+</P>
+<P>The removal of velocity components by this fix is essentially
+computing the temperature after a "bias" has been removed from the
 velocity of the atoms.  If this compute is used with a fix command
 that performs thermostatting then this bias will be subtracted from
 each atom, thermostatting of the remaining thermal velocity will be
 performed, and the bias will be added back in.  Thermostatting fixes
-that work in this way include <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a>, and <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>.</p>
-<p>This compute subtracts out degrees-of-freedom due to fixes that
-constrain molecular motion, such as <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and
-<a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This means the temperature of groups of
+that work in this way include <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix
+temp/rescale</A>, <A HREF = "fix_temp_berendsen.html">fix
+temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix
+langevin</A>.
+</P>
+<P>This compute subtracts out degrees-of-freedom due to fixes that
+constrain molecular motion, such as <A HREF = "fix_shake.html">fix shake</A> and
+<A HREF = "fix_rigid.html">fix rigid</A>.  This means the temperature of groups of
 atoms that include these constraints will be computed correctly.  If
 needed, the subtracted degrees-of-freedom can be altered using the
-<em>extra</em> option of the <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
-<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
+<I>extra</I> option of the <A HREF = "compute_modify.html">compute_modify</A> command.
+</P>
+<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em> suffix are functionally the same as the
+thermostatting.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I> suffix are functionally the same as the
 corresponding style without the suffix.  They have been optimized to
 run faster, depending on your available hardware, as discussed in
-<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.  The
+<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.  The
 accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.</p>
-<p>These accelerated styles are part of the USER-CUDA package.  They are
-only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar (the temperature) and a global
+results, except for round-off and precision issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA package.  They are
+only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the temperature) and a global
 vector of length 6 (KE tensor), which can be accessed by indices 1-6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
-vector values are &#8220;extensive&#8221;.</p>
-<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
-vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>, <a class="reference internal" href="compute_temp_region.html"><em>compute temp/region</em></a>, <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
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+vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".
+</P>
+<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
+vector values will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_temp.html">compute temp</A>, <A HREF = "compute_temp_region.html">compute
+temp/region</A>, <A HREF = "compute_pressure.html">compute
+pressure</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_temp_profile.html b/doc/compute_temp_profile.html
index e8ad060ae4..1312ae63e6 100644
--- a/doc/compute_temp_profile.html
+++ b/doc/compute_temp_profile.html
@@ -1,254 +1,150 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="compute-temp-profile-command">
-<span id="index-0"></span><h1>compute temp/profile command<a class="headerlink" href="#compute-temp-profile-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/profile xflag yflag zflag binstyle args
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>temp/profile = style name of this compute command</li>
-<li>xflag,yflag,zflag = 0/1 for whether to exclude/include this dimension</li>
-<li>binstyle = <em>x</em> or <em>y</em> or <em>z</em> or <em>xy</em> or <em>yz</em> or <em>xz</em> or <em>xyz</em></li>
-</ul>
-<pre class="literal-block">
-<em>x</em> arg = Nx
-  <em>y</em> arg = Ny
-  <em>z</em> arg = Nz
-  <em>xy</em> args = Nx Ny
-  <em>yz</em> args = Ny Nz
-  <em>xz</em> args = Nx Nz
-  <em>xyz</em> args = Nx Ny Nz
-    Nx,Ny,Nz = number of velocity bins in x,y,z dimensions
-</pre>
-<ul class="simple">
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>out</em></li>
-</ul>
-<pre class="literal-block">
-<em>out</em> value = <em>tensor</em> or <em>bin</em>
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute myTemp flow temp/profile 1 1 1 x 10
+
+
+<HR>
+
+<H3>compute temp/profile command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID temp/profile xflag yflag zflag binstyle args 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>temp/profile = style name of this compute command 
+
+<LI>xflag,yflag,zflag = 0/1 for whether to exclude/include this dimension 
+
+<LI>binstyle = <I>x</I> or <I>y</I> or <I>z</I> or <I>xy</I> or <I>yz</I> or <I>xz</I> or <I>xyz</I> 
+
+<PRE>  <I>x</I> arg = Nx
+  <I>y</I> arg = Ny
+  <I>z</I> arg = Nz
+  <I>xy</I> args = Nx Ny
+  <I>yz</I> args = Ny Nz
+  <I>xz</I> args = Nx Nz
+  <I>xyz</I> args = Nx Ny Nz
+    Nx,Ny,Nz = number of velocity bins in x,y,z dimensions 
+</PRE>
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>out</I> 
+
+<PRE>  <I>out</I> value = <I>tensor</I> or <I>bin</I> 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute myTemp flow temp/profile 1 1 1 x 10
 compute myTemp flow temp/profile 1 1 1 x 10 out bin
-compute myTemp flow temp/profile 0 1 1 xyz 20 20 20
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the temperature of a group of
+compute myTemp flow temp/profile 0 1 1 xyz 20 20 20 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the temperature of a group of
 atoms, after subtracting out a spatially-averaged center-of-mass
 velocity field, before computing the kinetic energy.  This can be
 useful for thermostatting a collection of atoms undergoing a complex
 flow, e.g. via a profile-unbiased thermostat (PUT) as described in
-<a class="reference internal" href="fix_nvt_sllod.html#evans"><span>(Evans)</span></a>.  A compute of this style can be used by any command
-that computes a temperature, e.g. <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>,
-<a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, etc.</p>
-<p>The <em>xflag</em>, <em>yflag</em>, <em>zflag</em> settings determine which components of
-average velocity are subtracted out.</p>
-<p>The <em>binstyle</em> setting and its <em>Nx</em>, <em>Ny</em>, <em>Nz</em> arguments determine
-how bins are setup to perform spatial averaging.  &#8220;Bins&#8221; can be 1d
-slabs, 2d pencils, or 3d bricks depending on which <em>binstyle</em> is used.
-The simulation box is partitioned conceptually into <em>Nx</em> by <em>Ny</em> by
-<em>Nz</em> bins.  Depending on the <em>binstyle</em>, you may only specify one or
+<A HREF = "#Evans">(Evans)</A>.  A compute of this style can be used by any command
+that computes a temperature, e.g. <A HREF = "thermo_modify.html">thermo_modify</A>,
+<A HREF = "fix_temp_rescale.html">fix temp/rescale</A>, <A HREF = "fix_nh.html">fix npt</A>, etc.
+</P>
+<P>The <I>xflag</I>, <I>yflag</I>, <I>zflag</I> settings determine which components of
+average velocity are subtracted out.
+</P>
+<P>The <I>binstyle</I> setting and its <I>Nx</I>, <I>Ny</I>, <I>Nz</I> arguments determine
+how bins are setup to perform spatial averaging.  "Bins" can be 1d
+slabs, 2d pencils, or 3d bricks depending on which <I>binstyle</I> is used.
+The simulation box is partitioned conceptually into <I>Nx</I> by <I>Ny</I> by
+<I>Nz</I> bins.  Depending on the <I>binstyle</I>, you may only specify one or
 two of these values; the others are effectively set to 1 (no binning
 in that dimension).  For non-orthogonal (triclinic) simulation boxes,
-the bins are &#8220;tilted&#8221; slabs or pencils or bricks that are parallel to
-the tilted faces of the box.  See the <a class="reference internal" href="region.html"><em>region prism</em></a>
-command for a discussion of the geometry of tilted boxes in LAMMPS.</p>
-<p>When a temperature is computed, the center-of-mass velocity for the
+the bins are "tilted" slabs or pencils or bricks that are parallel to
+the tilted faces of the box.  See the <A HREF = "region.html">region prism</A>
+command for a discussion of the geometry of tilted boxes in LAMMPS.
+</P>
+<P>When a temperature is computed, the center-of-mass velocity for the
 set of atoms that are both in the compute group and in the same
 spatial bin is calculated.  This bias velocity is then subtracted from
 the velocities of individual atoms in the bin to yield a thermal
 velocity for each atom.  Note that if there is only one atom in the
-bin, its thermal velocity will thus be 0.0.</p>
-<p>After the spatially-averaged velocity field has been subtracted from
+bin, its thermal velocity will thus be 0.0.
+</P>
+<P>After the spatially-averaged velocity field has been subtracted from
 each atom, the temperature is calculated by the formula KE = (dim/2 N
 - dim*Nx*Ny*Nz) k T, where KE = total kinetic energy of the group of
 atoms (sum of 1/2 m v^2), dim = 2 or 3 = dimensionality of the
 simulation, N = number of atoms in the group, k = Boltzmann constant,
 and T = temperature.  The dim*Nx*Ny*Nz term are degrees of freedom
 subtracted to adjust for the removal of the center-of-mass velocity in
-each of Nx*Ny*Nz bins, as discussed in the <a class="reference internal" href="fix_nvt_sllod.html#evans"><span>(Evans)</span></a> paper.</p>
-<p>If the <em>out</em> keyword is used with a <em>tensor</em> value, which is the
+each of Nx*Ny*Nz bins, as discussed in the <A HREF = "#Evans">(Evans)</A> paper.
+</P>
+<P>If the <I>out</I> keyword is used with a <I>tensor</I> value, which is the
 default, a kinetic energy tensor, stored as a 6-element vector, is
 also calculated by this compute for use in the computation of a
 pressure tensor.  The formula for the components of the tensor is the
 same as the above formula, except that v^2 is replaced by vx*vy for
 the xy component, etc.  The 6 components of the vector are ordered xx,
-yy, zz, xy, xz, yz.</p>
-<p>If the <em>out</em> keyword is used with a <em>bin</em> value, the count of atoms
+yy, zz, xy, xz, yz.
+</P>
+<P>If the <I>out</I> keyword is used with a <I>bin</I> value, the count of atoms
 and computed temperature for each bin are stored for output, as an
 array of values, as described below.  The temperature of each bin is
 calculated as described above, where the bias velocity is subtracted
 and only the remaining thermal velocity of atoms in the bin
 contributes to the temperature.  See the note below for how the
 temperature is normalized by the degrees-of-freedom of atoms in the
-bin.</p>
-<p>The number of atoms contributing to the temperature is assumed to be
-constant for the duration of the run; use the <em>dynamic</em> option of the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command if this is not the case.</p>
-<p>The removal of the spatially-averaged velocity field by this fix is
-essentially computing the temperature after a &#8220;bias&#8221; has been removed
+bin.
+</P>
+<P>The number of atoms contributing to the temperature is assumed to be
+constant for the duration of the run; use the <I>dynamic</I> option of the
+<A HREF = "compute_modify.html">compute_modify</A> command if this is not the case.
+</P>
+<P>The removal of the spatially-averaged velocity field by this fix is
+essentially computing the temperature after a "bias" has been removed
 from the velocity of the atoms.  If this compute is used with a fix
 command that performs thermostatting then this bias will be subtracted
 from each atom, thermostatting of the remaining thermal velocity will
 be performed, and the bias will be added back in.  Thermostatting
-fixes that work in this way include <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a>, and <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>.</p>
-<p>This compute subtracts out degrees-of-freedom due to fixes that
-constrain molecular motion, such as <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and
-<a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This means the temperature of groups of
+fixes that work in this way include <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix
+temp/rescale</A>, <A HREF = "fix_temp_berendsen.html">fix
+temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix
+langevin</A>.
+</P>
+<P>This compute subtracts out degrees-of-freedom due to fixes that
+constrain molecular motion, such as <A HREF = "fix_shake.html">fix shake</A> and
+<A HREF = "fix_rigid.html">fix rigid</A>.  This means the temperature of groups of
 atoms that include these constraints will be computed correctly.  If
 needed, the subtracted degrees-of-freedom can be altered using the
-<em>extra</em> option of the <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">When using the <em>out</em> keyword with a value of <em>bin</em>,
+<I>extra</I> option of the <A HREF = "compute_modify.html">compute_modify</A> command.
+</P>
+<P>IMPORTANT NOTE: When using the <I>out</I> keyword with a value of <I>bin</I>,
 the calculated temperature for each bin does not include the
 degrees-of-freedom adjustment described in the preceeding paragraph,
 for fixes that constrain molecular motion.  It does include the
-adjustment due to the <em>extra</em> option, which is applied to each bin.</p>
-</div>
-<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
+adjustment due to the <I>extra</I> option, which is applied to each bin.
+</P>
+<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
 a discussion of different ways to compute temperature and perform
 thermostatting.  Using this compute in conjunction with a
 thermostatting fix, as explained there, will effectively implement a
-profile-unbiased thermostat (PUT), as described in <a class="reference internal" href="fix_nvt_sllod.html#evans"><span>(Evans)</span></a>.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar (the temperature).  Depending
-on the setting of the <em>out</em> keyword, it also calculates a global
-vector or array.  For <em>out</em> = <em>tensor</em>, it calculates a vector of
-length 6 (KE tensor), which can be accessed by indices 1-6.  For <em>out</em>
-= <em>bin</em> it calculates a global array which has 2 columns and N rows,
+profile-unbiased thermostat (PUT), as described in <A HREF = "#Evans">(Evans)</A>.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the temperature).  Depending
+on the setting of the <I>out</I> keyword, it also calculates a global
+vector or array.  For <I>out</I> = <I>tensor</I>, it calculates a vector of
+length 6 (KE tensor), which can be accessed by indices 1-6.  For <I>out</I>
+= <I>bin</I> it calculates a global array which has 2 columns and N rows,
 where N is the number of bins.  The first column contains the number
 of atoms in that bin.  The second contains the temperature of that
 bin, calculated as described above.  The ordering of rows in the array
@@ -256,97 +152,44 @@ is as follows.  Bins in x vary fastest, then y, then z.  Thus for a
 10x10x10 3d array of bins, there will be 1000 rows.  The bin with
 indices ix,iy,iz = 2,3,4 would map to row M = (iz-1)*10*10 + (iy-1)*10
 + ix = 322, where the rows are numbered from 1 to 1000 and the bin
-indices are numbered from 1 to 10 in each dimension.</p>
-<p>These values can be used by any command that uses global scalar or
-vector or array values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
-vector values are &#8220;extensive&#8221;.  The array values are &#8220;intensive&#8221;.</p>
-<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
-vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.  The first column
+indices are numbered from 1 to 10 in each dimension.
+</P>
+<P>These values can be used by any command that uses global scalar or
+vector or array values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".  The array values are "intensive".
+</P>
+<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
+vector values will be in energy <A HREF = "units.html">units</A>.  The first column
 of array values are counts; the values in the second column will be in
-temperature <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>You should not use too large a velocity-binning grid, especially in
+temperature <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>You should not use too large a velocity-binning grid, especially in
 3d.  In the current implementation, the binned velocity averages are
 summed across all processors, so this will be inefficient if the grid
 is too large, and the operation is performed every timestep, as it
-will be for most thermostats.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>, <a class="reference internal" href="compute_temp_ramp.html"><em>compute temp/ramp</em></a>, <a class="reference internal" href="compute_temp_deform.html"><em>compute temp/deform</em></a>, <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option default is out = tensor.</p>
-<hr class="docutils" />
-<p id="evans"><strong>(Evans)</strong> Evans and Morriss, Phys Rev Lett, 56, 2172-2175 (1986).</p>
-</div>
-</div>
+will be for most thermostats.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_temp.html">compute temp</A>, <A HREF = "compute_temp_ramp.html">compute
+temp/ramp</A>, <A HREF = "compute_temp_deform.html">compute
+temp/deform</A>, <A HREF = "compute_pressure.html">compute
+pressure</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option default is out = tensor.
+</P>
+<HR>
 
+<A NAME = "Evans"></A>
 
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+<P><B>(Evans)</B> Evans and Morriss, Phys Rev Lett, 56, 2172-2175 (1986).
+</P>
+</HTML>
diff --git a/doc/compute_temp_ramp.html b/doc/compute_temp_ramp.html
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-  <div class="section" id="compute-temp-ramp-command">
-<span id="index-0"></span><h1>compute temp/ramp command<a class="headerlink" href="#compute-temp-ramp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/ramp vdim vlo vhi dim clo chi keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>temp/ramp = style name of this compute command</li>
-<li>vdim = <em>vx</em> or <em>vy</em> or <em>vz</em></li>
-<li>vlo,vhi = subtract velocities between vlo and vhi (velocity units)</li>
-<li>dim = <em>x</em> or <em>y</em> or <em>z</em></li>
-<li>clo,chi = lower and upper bound of domain to subtract from (distance units)</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>units</em></li>
-</ul>
-<pre class="literal-block">
-<em>units</em> value = <em>lattice</em> or <em>box</em>
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 2nd middle temp/ramp vx 0 8 y 2 12 units lattice
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the temperature of a group of
+
+
+<HR>
+
+<H3>compute temp/ramp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID temp/ramp vdim vlo vhi dim clo chi keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>temp/ramp = style name of this compute command
+<LI>vdim = <I>vx</I> or <I>vy</I> or <I>vz</I>
+<LI>vlo,vhi = subtract velocities between vlo and vhi (velocity units)
+<LI>dim = <I>x</I> or <I>y</I> or <I>z</I>
+<LI>clo,chi = lower and upper bound of domain to subtract from (distance units)
+<LI>zero or more keyword/value pairs may be appended
+<LI>keyword = <I>units</I> 
+</UL>
+<PRE>  <I>units</I> value = <I>lattice</I> or <I>box</I> 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 2nd middle temp/ramp vx 0 8 y 2 12 units lattice 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the temperature of a group of
 atoms, after subtracting out an ramped velocity profile before
 computing the kinetic energy.  A compute of this style can be used by
 any command that computes a temperature,
-e.g. <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, etc.</p>
-<p>The meaning of the arguments for this command which define the
-velocity ramp are the same as for the <a class="reference internal" href="velocity.html"><em>velocity ramp</em></a>
-command which was presumably used to impose the velocity.</p>
-<p>After the ramp velocity has been subtracted from the specified
+e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_temp_rescale.html">fix
+temp/rescale</A>, <A HREF = "fix_nh.html">fix npt</A>, etc.
+</P>
+<P>The meaning of the arguments for this command which define the
+velocity ramp are the same as for the <A HREF = "velocity.html">velocity ramp</A>
+command which was presumably used to impose the velocity.
+</P>
+<P>After the ramp velocity has been subtracted from the specified
 dimension for each atom, the temperature is calculated by the formula
 KE = dim/2 N k T, where KE = total kinetic energy of the group of
 atoms (sum of 1/2 m v^2), dim = 2 or 3 = dimensionality of the
 simulation, N = number of atoms in the group, k = Boltzmann constant,
-and T = temperature.</p>
-<p>The <em>units</em> keyword determines the meaning of the distance units used
-for coordinates (c1,c2) and velocities (vlo,vhi).  A <em>box</em> value
-selects standard distance units as defined by the <a class="reference internal" href="units.html"><em>units</em></a>
-command, e.g. Angstroms for units = real or metal.  A <em>lattice</em> value
+and T = temperature.
+</P>
+<P>The <I>units</I> keyword determines the meaning of the distance units used
+for coordinates (c1,c2) and velocities (vlo,vhi).  A <I>box</I> value
+selects standard distance units as defined by the <A HREF = "units.html">units</A>
+command, e.g. Angstroms for units = real or metal.  A <I>lattice</I> value
 means the distance units are in lattice spacings; e.g. velocity =
-lattice spacings / tau.  The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have
-been previously used to define the lattice spacing.</p>
-<p>A kinetic energy tensor, stored as a 6-element vector, is also
+lattice spacings / tau.  The <A HREF = "lattice.html">lattice</A> command must have
+been previously used to define the lattice spacing.
+</P>
+<P>A kinetic energy tensor, stored as a 6-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor.  The formula for the components of the tensor is the same as
 the above formula, except that v^2 is replaced by vx*vy for the xy
 component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.</p>
-<p>The number of atoms contributing to the temperature is assumed to be
-constant for the duration of the run; use the <em>dynamic</em> option of the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command if this is not the case.</p>
-<p>The removal of the ramped velocity component by this fix is
-essentially computing the temperature after a &#8220;bias&#8221; has been removed
+zz, xy, xz, yz.
+</P>
+<P>The number of atoms contributing to the temperature is assumed to be
+constant for the duration of the run; use the <I>dynamic</I> option of the
+<A HREF = "compute_modify.html">compute_modify</A> command if this is not the case.
+</P>
+<P>The removal of the ramped velocity component by this fix is
+essentially computing the temperature after a "bias" has been removed
 from the velocity of the atoms.  If this compute is used with a fix
 command that performs thermostatting then this bias will be subtracted
 from each atom, thermostatting of the remaining thermal velocity will
 be performed, and the bias will be added back in.  Thermostatting
-fixes that work in this way include <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a>, and <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>.</p>
-<p>This compute subtracts out degrees-of-freedom due to fixes that
-constrain molecular motion, such as <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and
-<a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This means the temperature of groups of
+fixes that work in this way include <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix
+temp/rescale</A>, <A HREF = "fix_temp_berendsen.html">fix
+temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix
+langevin</A>.
+</P>
+<P>This compute subtracts out degrees-of-freedom due to fixes that
+constrain molecular motion, such as <A HREF = "fix_shake.html">fix shake</A> and
+<A HREF = "fix_rigid.html">fix rigid</A>.  This means the temperature of groups of
 atoms that include these constraints will be computed correctly.  If
 needed, the subtracted degrees-of-freedom can be altered using the
-<em>extra</em> option of the <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
-<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
+<I>extra</I> option of the <A HREF = "compute_modify.html">compute_modify</A> command.
+</P>
+<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar (the temperature) and a global
+thermostatting.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the temperature) and a global
 vector of length 6 (KE tensor), which can be accessed by indices 1-6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
-vector values are &#8220;extensive&#8221;.</p>
-<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
-vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>, <a class="reference internal" href="compute_temp_profile.html"><em>compute temp/profie</em></a>, <a class="reference internal" href="compute_temp_deform.html"><em>compute temp/deform</em></a>, <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option default is units = lattice.</p>
-</div>
-</div>
-
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+vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".
+</P>
+<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
+vector values will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_temp.html">compute temp</A>, <A HREF = "compute_temp_profile.html">compute
+temp/profie</A>, <A HREF = "compute_temp_deform.html">compute
+temp/deform</A>, <A HREF = "compute_pressure.html">compute
+pressure</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option default is units = lattice.
+</P>
+</HTML>
diff --git a/doc/compute_temp_region.html b/doc/compute_temp_region.html
index 7662655e9f..06a5250926 100644
--- a/doc/compute_temp_region.html
+++ b/doc/compute_temp_region.html
@@ -1,280 +1,113 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="compute-temp-region-command">
-<span id="index-0"></span><h1>compute temp/region command<a class="headerlink" href="#compute-temp-region-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/region region-ID
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>temp/region = style name of this compute command</li>
-<li>region-ID = ID of region to use for choosing atoms</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute mine flow temp/region boundary
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the temperature of a group of
+
+
+<HR>
+
+<H3>compute temp/region command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID temp/region region-ID 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>temp/region = style name of this compute command
+<LI>region-ID = ID of region to use for choosing atoms 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute mine flow temp/region boundary 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the temperature of a group of
 atoms in a geometric region.  This can be useful for thermostatting
 one portion of the simulation box.  E.g. a McDLT simulation where one
 side is cooled, and the other side is heated.  A compute of this style
 can be used by any command that computes a temperature,
-e.g. <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, etc.</p>
-<p>Note that a <em>region</em>-style temperature can be used to thermostat with
-<a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a> or <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>, but should probably not be used with
-Nose/Hoover style fixes (<a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, or <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a>), if the
-degrees-of-freedom included in the computed T varies with time.</p>
-<p>The temperature is calculated by the formula KE = dim/2 N k T, where
+e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_temp_rescale.html">fix
+temp/rescale</A>, etc.
+</P>
+<P>Note that a <I>region</I>-style temperature can be used to thermostat with
+<A HREF = "fix_temp_rescale.html">fix temp/rescale</A> or <A HREF = "fix_langevin.html">fix
+langevin</A>, but should probably not be used with
+Nose/Hoover style fixes (<A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_nh.html">fix
+npt</A>, or <A HREF = "fix_nh.html">fix nph</A>), if the
+degrees-of-freedom included in the computed T varies with time.
+</P>
+<P>The temperature is calculated by the formula KE = dim/2 N k T, where
 KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2),
 dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
 in both the group and region, k = Boltzmann constant, and T =
-temperature.</p>
-<p>A kinetic energy tensor, stored as a 6-element vector, is also
+temperature.
+</P>
+<P>A kinetic energy tensor, stored as a 6-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor.  The formula for the components of the tensor is the same as
 the above formula, except that v^2 is replaced by vx*vy for the xy
 component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.</p>
-<p>The number of atoms contributing to the temperature is calculated each
+zz, xy, xz, yz.
+</P>
+<P>The number of atoms contributing to the temperature is calculated each
 time the temperature is evaluated since it is assumed atoms can
-enter/leave the region.  Thus there is no need to use the <em>dynamic</em>
-option of the <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command for this
-compute style.</p>
-<p>The removal of atoms outside the region by this fix is essentially
-computing the temperature after a &#8220;bias&#8221; has been removed, which in
+enter/leave the region.  Thus there is no need to use the <I>dynamic</I>
+option of the <A HREF = "compute_modify.html">compute_modify</A> command for this
+compute style.
+</P>
+<P>The removal of atoms outside the region by this fix is essentially
+computing the temperature after a "bias" has been removed, which in
 this case is the velocity of any atoms outside the region.  If this
 compute is used with a fix command that performs thermostatting then
 this bias will be subtracted from each atom, thermostatting of the
 remaining thermal velocity will be performed, and the bias will be
 added back in.  Thermostatting fixes that work in this way include
-<a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a>, and <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>.  This means any of the thermostatting
+<A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>, <A HREF = "fix_temp_berendsen.html">fix
+temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix
+langevin</A>.  This means any of the thermostatting
 fixes can operate on a geometric region of atoms, as defined by this
-compute.</p>
-<p>Unlike other compute styles that calculate temperature, this compute
+compute.
+</P>
+<P>Unlike other compute styles that calculate temperature, this compute
 does not subtract out degrees-of-freedom due to fixes that constrain
-motion, such as <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This is because those degrees of freedom
+motion, such as <A HREF = "fix_shake.html">fix shake</A> and <A HREF = "fix_rigid.html">fix
+rigid</A>.  This is because those degrees of freedom
 (e.g. a constrained bond) could apply to sets of atoms that straddle
 the region boundary, and hence the concept is somewhat ill-defined.
 If needed the number of subtracted degrees-of-freedom can be set
-explicitly using the <em>extra</em> option of the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
-<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
+explicitly using the <I>extra</I> option of the
+<A HREF = "compute_modify.html">compute_modify</A> command.
+</P>
+<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar (the temperature) and a global
+thermostatting.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the temperature) and a global
 vector of length 6 (KE tensor), which can be accessed by indices 1-6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
-vector values are &#8220;extensive&#8221;.</p>
-<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
-vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>, <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a></p>
-<p><strong>Default:</strong> none</p>
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+vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".
+</P>
+<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
+vector values will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_temp.html">compute temp</A>, <A HREF = "compute_pressure.html">compute
+pressure</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_temp_region_eff.html b/doc/compute_temp_region_eff.html
index c038d9d7be..e4e84b9e8c 100644
--- a/doc/compute_temp_region_eff.html
+++ b/doc/compute_temp_region_eff.html
@@ -1,242 +1,69 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="compute-temp-region-eff-command">
-<span id="index-0"></span><h1>compute temp/region/eff command<a class="headerlink" href="#compute-temp-region-eff-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/region/eff region-ID
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>temp/region/eff = style name of this compute command</li>
-<li>region-ID = ID of region to use for choosing atoms</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute mine flow temp/region/eff boundary
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the temperature of a group of
-nuclei and electrons in the <a class="reference internal" href="pair_eff.html"><em>electron force field</em></a>
+
+
+<HR>
+
+<H3>compute temp/region/eff command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID temp/region/eff region-ID 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>temp/region/eff = style name of this compute command
+<LI>region-ID = ID of region to use for choosing atoms 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute mine flow temp/region/eff boundary 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the temperature of a group of
+nuclei and electrons in the <A HREF = "pair_eff.html">electron force field</A>
 model, within a geometric region using the electron force field.  A
 compute of this style can be used by commands that compute a
-temperature, e.g. <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>.</p>
-<p>The operation of this compute is exactly like that described by the
-<a class="reference internal" href="compute_temp_region.html"><em>compute temp/region</em></a> command, except that
+temperature, e.g. <A HREF = "thermo_modify.html">thermo_modify</A>.
+</P>
+<P>The operation of this compute is exactly like that described by the
+<A HREF = "compute_temp_region.html">compute temp/region</A> command, except that
 the formula for the temperature itself includes the radial electron
-velocity contributions, as discussed by the <a class="reference internal" href="compute_temp_eff.html"><em>compute temp/eff</em></a> command.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar (the temperature) and a global
+velocity contributions, as discussed by the <A HREF = "compute_temp_eff.html">compute
+temp/eff</A> command.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the temperature) and a global
 vector of length 6 (KE tensor), which can be accessed by indices 1-6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
-vector values are &#8220;extensive&#8221;.</p>
-<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
-vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This compute is part of the USER-EFF package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_temp_region.html"><em>compute temp/region</em></a>, <a class="reference internal" href="compute_temp_eff.html"><em>compute temp/eff</em></a>, <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
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+vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".
+</P>
+<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
+vector values will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This compute is part of the USER-EFF package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_temp_region.html">compute temp/region</A>, <A HREF = "compute_temp_eff.html">compute
+temp/eff</A>, <A HREF = "compute_pressure.html">compute
+pressure</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_temp_rotate.html b/doc/compute_temp_rotate.html
index 12a91c06bd..cbd3a31042 100644
--- a/doc/compute_temp_rotate.html
+++ b/doc/compute_temp_rotate.html
@@ -1,268 +1,101 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-            
-  <div class="section" id="compute-temp-rotate-command">
-<span id="index-0"></span><h1>compute temp/rotate command<a class="headerlink" href="#compute-temp-rotate-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/rotate
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>temp/rotate = style name of this compute command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute Tbead bead temp/rotate
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the temperature of a group of
+
+
+<HR>
+
+<H3>compute temp/rotate command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID temp/rotate 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>temp/rotate = style name of this compute command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute Tbead bead temp/rotate 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the temperature of a group of
 atoms, after subtracting out the center-of-mass velocity and angular velocity of the group.
 This is useful if the group is expected to have a non-zero net
 velocity and/or global rotation motion for some reason.  A compute of this style can be used by any
 command that computes a temperature,
-e.g. <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, etc.</p>
-<p>After the center-of-mass velocity and angular velocity has been subtracted from each atom,
+e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_temp_rescale.html">fix
+temp/rescale</A>, <A HREF = "fix_nh.html">fix npt</A>, etc.
+</P>
+<P>After the center-of-mass velocity and angular velocity has been subtracted from each atom,
 the temperature is calculated by the formula KE = dim/2 N k T, where
 KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2),
 dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
-in the group, k = Boltzmann constant, and T = temperature.</p>
-<p>A kinetic energy tensor, stored as a 6-element vector, is also
+in the group, k = Boltzmann constant, and T = temperature.
+</P>
+<P>A kinetic energy tensor, stored as a 6-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor.  The formula for the components of the tensor is the same as
 the above formula, except that v^2 is replaced by vx*vy for the xy
 component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.</p>
-<p>The number of atoms contributing to the temperature is assumed to be
-constant for the duration of the run; use the <em>dynamic</em> option of the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command if this is not the case.</p>
-<p>The removal of the center-of-mass velocity and angular velocity by this fix is essentially
-computing the temperature after a &#8220;bias&#8221; has been removed from the
+zz, xy, xz, yz.
+</P>
+<P>The number of atoms contributing to the temperature is assumed to be
+constant for the duration of the run; use the <I>dynamic</I> option of the
+<A HREF = "compute_modify.html">compute_modify</A> command if this is not the case.
+</P>
+<P>The removal of the center-of-mass velocity and angular velocity by this fix is essentially
+computing the temperature after a "bias" has been removed from the
 velocity of the atoms.  If this compute is used with a fix command
 that performs thermostatting then this bias will be subtracted from
 each atom, thermostatting of the remaining thermal velocity will be
 performed, and the bias will be added back in.  Thermostatting fixes
-that work in this way include <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a>, and <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>.</p>
-<p>This compute subtracts out degrees-of-freedom due to fixes that
-constrain molecular motion, such as <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and
-<a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This means the temperature of groups of
+that work in this way include <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix
+temp/rescale</A>, <A HREF = "fix_temp_berendsen.html">fix
+temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix
+langevin</A>.
+</P>
+<P>This compute subtracts out degrees-of-freedom due to fixes that
+constrain molecular motion, such as <A HREF = "fix_shake.html">fix shake</A> and
+<A HREF = "fix_rigid.html">fix rigid</A>.  This means the temperature of groups of
 atoms that include these constraints will be computed correctly.  If
 needed, the subtracted degrees-of-freedom can be altered using the
-<em>extra</em> option of the <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
-<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
+<I>extra</I> option of the <A HREF = "compute_modify.html">compute_modify</A> command.
+</P>
+<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar (the temperature) and a global
+thermostatting.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the temperature) and a global
 vector of length 6 (KE tensor), which can be accessed by indices 1-6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
-vector values are &#8220;extensive&#8221;.</p>
-<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
-vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This compute is part of the USER-MISC package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_temp.html"><em>compute temp</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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+vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".
+</P>
+<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
+vector values will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This compute is part of the USER-MISC package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_temp.html">compute temp</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_temp_sphere.html b/doc/compute_temp_sphere.html
index c08fa3f9a8..dcbfd9a28a 100644
--- a/doc/compute_temp_sphere.html
+++ b/doc/compute_temp_sphere.html
@@ -1,312 +1,147 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="compute-temp-sphere-command">
-<span id="index-0"></span><h1>compute temp/sphere command<a class="headerlink" href="#compute-temp-sphere-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/sphere keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>temp/sphere = style name of this compute command</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>bias</em> or <em>dof</em></li>
-</ul>
-<pre class="literal-block">
-<em>bias</em> value = bias-ID
+
+
+<HR>
+
+<H3>compute temp/sphere command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID temp/sphere keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>temp/sphere = style name of this compute command 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>bias</I> or <I>dof</I> 
+
+<PRE>  <I>bias</I> value = bias-ID
     bias-ID = ID of a temperature compute that removes a velocity bias
-  <em>dof</em> value = <em>all</em> or <em>rotate</em>
+  <I>dof</I> value = <I>all</I> or <I>rotate</I>
     all = compute temperature of translational and rotational degrees of freedom
-    rotate = compute temperature of just rotational degrees of freedom
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all temp/sphere
+    rotate = compute temperature of just rotational degrees of freedom 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all temp/sphere
 compute myTemp mobile temp/sphere bias tempCOM
-compute myTemp mobile temp/sphere dof rotate
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the temperature of a group of
+compute myTemp mobile temp/sphere dof rotate 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the temperature of a group of
 spherical particles, including a contribution from both their
 translational and rotational kinetic energy.  This differs from the
-usual <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> command, which assumes point
-particles with only translational kinetic energy.</p>
-<p>Both point and finite-size particles can be included in the group.
+usual <A HREF = "compute_temp.html">compute temp</A> command, which assumes point
+particles with only translational kinetic energy.
+</P>
+<P>Both point and finite-size particles can be included in the group.
 Point particles do not rotate, so they have only 3 translational
 degrees of freedom.  For 3d spherical particles, each has 6 degrees of
 freedom (3 translational, 3 rotational).  For 2d spherical particles,
-each has 3 degrees of freedom (2 translational, 1 rotational).</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">This choice for degrees of freedom (dof) assumes that
+each has 3 degrees of freedom (2 translational, 1 rotational).
+</P>
+<P>IMPORTANT NOTE: This choice for degrees of freedom (dof) assumes that
 all finite-size spherical particles in your model will freely rotate,
 sampling all their rotational dof.  It is possible to use a
 combination of interaction potentials and fixes that induce no torque
 or otherwise constrain some of all of your particles so that this is
 not the case.  Then there are less dof and you should use the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify extra</em></a> command to adjust the dof
-accordingly.</p>
-</div>
-<p>The translational kinetic energy is computed the same as is described
-by the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> command.  The rotational
+<A HREF = "compute_modify.html">compute_modify extra</A> command to adjust the dof
+accordingly.
+</P>
+<P>The translational kinetic energy is computed the same as is described
+by the <A HREF = "compute_temp.html">compute temp</A> command.  The rotational
 kinetic energy is computed as 1/2 I w^2, where I is the moment of
-inertia for a sphere and w is the particle&#8217;s angular velocity.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">For <a class="reference internal" href="dimension.html"><em>2d models</em></a>, particles are treated
+inertia for a sphere and w is the particle's angular velocity.
+</P>
+<P>IMPORTANT NOTE: For <A HREF = "dimension.html">2d models</A>, particles are treated
 as spheres, not disks, meaning their moment of inertia will be the
-same as in 3d.</p>
-</div>
-<p>A kinetic energy tensor, stored as a 6-element vector, is also
+same as in 3d.
+</P>
+<P>A kinetic energy tensor, stored as a 6-element vector, is also
 calculated by this compute.  The formula for the components of the
 tensor is the same as the above formulas, except that v^2 and w^2 are
 replaced by vx*vy and wx*wy for the xy component.  The 6 components of
-the vector are ordered xx, yy, zz, xy, xz, yz.</p>
-<p>The number of atoms contributing to the temperature is assumed to be
-constant for the duration of the run; use the <em>dynamic</em> option of the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command if this is not the case.</p>
-<p>This compute subtracts out translational degrees-of-freedom due to
-fixes that constrain molecular motion, such as <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This means the
+the vector are ordered xx, yy, zz, xy, xz, yz.
+</P>
+<P>The number of atoms contributing to the temperature is assumed to be
+constant for the duration of the run; use the <I>dynamic</I> option of the
+<A HREF = "compute_modify.html">compute_modify</A> command if this is not the case.
+</P>
+<P>This compute subtracts out translational degrees-of-freedom due to
+fixes that constrain molecular motion, such as <A HREF = "fix_shake.html">fix
+shake</A> and <A HREF = "fix_rigid.html">fix rigid</A>.  This means the
 temperature of groups of atoms that include these constraints will be
 computed correctly.  If needed, the subtracted degrees-of-freedom can
-be altered using the <em>extra</em> option of the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
-<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
+be altered using the <I>extra</I> option of the
+<A HREF = "compute_modify.html">compute_modify</A> command.
+</P>
+<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting.</p>
-<hr class="docutils" />
-<p>The keyword/value option pairs are used in the following ways.</p>
-<p>For the <em>bias</em> keyword, <em>bias-ID</em> refers to the ID of a temperature
-compute that removes a &#8220;bias&#8221; velocity from each atom.  This allows
+thermostatting.
+</P>
+<HR>
+
+<P>The keyword/value option pairs are used in the following ways.
+</P>
+<P>For the <I>bias</I> keyword, <I>bias-ID</I> refers to the ID of a temperature
+compute that removes a "bias" velocity from each atom.  This allows
 compute temp/sphere to compute its thermal temperature after the
 translational kinetic energy components have been altered in a
 prescribed way, e.g. to remove a flow velocity profile.  Thermostats
 that use this compute will work with this bias term.  See the doc
 pages for individual computes that calculate a temperature and the doc
-pages for fixes that perform thermostatting for more details.</p>
-<p>For the <em>dof</em> keyword, a setting of <em>all</em> calculates a temperature
+pages for fixes that perform thermostatting for more details.
+</P>
+<P>For the <I>dof</I> keyword, a setting of <I>all</I> calculates a temperature
 that includes both translational and rotational degrees of freedom.  A
-setting of <em>rotate</em> calculates a temperature that includes only
-rotational degrees of freedom.</p>
-<hr class="docutils" />
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar (the temperature) and a global
+setting of <I>rotate</I> calculates a temperature that includes only
+rotational degrees of freedom.
+</P>
+<HR>
+
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global scalar (the temperature) and a global
 vector of length 6 (KE tensor), which can be accessed by indices 1-6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
-vector values are &#8220;extensive&#8221;.</p>
-<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
-vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix requires that atoms store torque and angular velocity (omega)
-and a radius as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a>
-command.</p>
-<p>All particles in the group must be finite-size spheres, or point
-particles with radius = 0.0.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>, <a class="reference internal" href="compute_temp.html"><em>compute temp/asphere</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are no bias and dof = all.</p>
-</div>
-</div>
-
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+vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The scalar value calculated by this compute is "intensive".  The
+vector values are "extensive".
+</P>
+<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
+vector values will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix requires that atoms store torque and angular velocity (omega)
+and a radius as defined by the <A HREF = "atom_style.html">atom_style sphere</A>
+command.  
+</P>
+<P>All particles in the group must be finite-size spheres, or point
+particles with radius = 0.0.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_temp.html">compute temp</A>, <A HREF = "compute_temp.html">compute
+temp/asphere</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are no bias and dof = all.
+</P>
+</HTML>
diff --git a/doc/compute_ti.html b/doc/compute_ti.html
index 7cf0799669..5a7ef6e1ed 100644
--- a/doc/compute_ti.html
+++ b/doc/compute_ti.html
@@ -1,307 +1,148 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="compute-ti-command">
-<span id="index-0"></span><h1>compute ti command<a class="headerlink" href="#compute-ti-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group ti keyword args ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>ti = style name of this compute command</li>
-<li>one or more attribute/arg pairs may be appended</li>
-<li>keyword = pair style (lj/cut, gauss, born, etc) or <em>tail</em> or <em>kspace</em></li>
-</ul>
-<pre class="literal-block">
-pair style args = atype v_name1 v_name2
+
+
+<HR>
+
+<H3>compute ti command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group ti keyword args ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>ti = style name of this compute command 
+
+<LI>one or more attribute/arg pairs may be appended 
+
+<LI>keyword = pair style (lj/cut, gauss, born, etc) or <I>tail</I> or <I>kspace</I> 
+
+<PRE>  pair style args = atype v_name1 v_name2
     atype = atom type (see asterisk form below)
     v_name1 = variable with name1 that is energy scale factor and function of lambda
     v_name2 = variable with name2 that is derivative of v_name1 with respect to lambda
-  <em>tail</em> args = atype v_name1 v_name2
+  <I>tail</I> args = atype v_name1 v_name2
     atype = atom type (see asterisk form below)
     v_name1 = variable with name1 that is energy tail correction scale factor and function of lambda
     v_name2 = variable with name2 that is derivative of v_name1 with respect to lambda
-  <em>kspace</em> args = atype v_name1 v_name2
+  <I>kspace</I> args = atype v_name1 v_name2
     atype = atom type (see asterisk form below)
     v_name1 = variable with name1 that is K-Space scale factor and function of lambda
-    v_name2 = variable with name2 that is derivative of v_name1 with respect to lambda
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all ti lj/cut 1 v_lj v_dlj coul/long 2 v_c v_dc kspace 1 v_ks v_dks
-compute 1 all ti lj/cut 1*3 v_lj v_dlj coul/long * v_c v_dc kspace * v_ks v_dks
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the derivative of the interaction
-potential with respect to <em>lambda</em>, the coupling parameter used in a
+    v_name2 = variable with name2 that is derivative of v_name1 with respect to lambda 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all ti lj/cut 1 v_lj v_dlj coul/long 2 v_c v_dc kspace 1 v_ks v_dks
+compute 1 all ti lj/cut 1*3 v_lj v_dlj coul/long * v_c v_dc kspace * v_ks v_dks 
+</PRE>
+<P><B>Description:</B> 
+</P>
+<P>Define a computation that calculates the derivative of the interaction
+potential with respect to <I>lambda</I>, the coupling parameter used in a
 thermodynamic integration.  This derivative can be used to infer a
 free energy difference resulting from an alchemical simulation, as
-described in <a class="reference internal" href="#eike"><span>Eike</span></a>.</p>
-<p>Typically this compute will be used in conjunction with the <a class="reference internal" href="fix_adapt.html"><em>fix adapt</em></a> command which can perform alchemical
+described in <A HREF = "#Eike">Eike</A>.
+</P>
+<P>Typically this compute will be used in conjunction with the <A HREF = "fix_adapt.html">fix
+adapt</A> command which can perform alchemical
 transformations by adusting the strength of an interaction potential
 as a simulation runs, as defined by one or more
-<a class="reference internal" href="pair_style.html"><em>pair_style</em></a> or <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a>
+<A HREF = "pair_style.html">pair_style</A> or <A HREF = "kspace_style.html">kspace_style</A>
 commands.  This scaling is done via a prefactor on the energy, forces,
 virial calculated by the pair or K-Space style.  The prefactor is
-often a function of a <em>lambda</em> parameter which may be adjusted from 0
-to 1 (or vice versa) over the course of a <a class="reference internal" href="run.html"><em>run</em></a>.  The
-time-dependent adjustment is what the <a class="reference internal" href="fix_adapt.html"><em>fix adapt</em></a>
-command does.</p>
-<p>Assume that the unscaled energy of a pair_style or kspace_style is
-given by U.  Then the scaled energy is</p>
-<div class="highlight-python"><div class="highlight"><pre>Us = f(lambda) U
-</pre></div>
-</div>
-<p>where f() is some function of lambda.  What this compute calculates is</p>
-<div class="highlight-python"><div class="highlight"><pre>dUs / d(lambda) = U df(lambda)/dlambda = Us / f(lambda) df(lambda)/dlambda
-</pre></div>
-</div>
-<p>which is the derivative of the system&#8217;s scaled potential energy Us
-with respect to <em>lambda</em>.</p>
-<p>To perform this calculation, you provide one or more atom types as
-<em>atype</em>.  <em>Atype</em> can be specified in one of two ways.  An explicit
+often a function of a <I>lambda</I> parameter which may be adjusted from 0
+to 1 (or vice versa) over the course of a <A HREF = "run.html">run</A>.  The
+time-dependent adjustment is what the <A HREF = "fix_adapt.html">fix adapt</A>
+command does.
+</P>
+<P>Assume that the unscaled energy of a pair_style or kspace_style is
+given by U.  Then the scaled energy is
+</P>
+<PRE>Us = f(lambda) U 
+</PRE>
+<P>where f() is some function of lambda.  What this compute calculates is
+</P>
+<PRE>dUs / d(lambda) = U df(lambda)/dlambda = Us / f(lambda) df(lambda)/dlambda 
+</PRE>
+<P>which is the derivative of the system's scaled potential energy Us
+with respect to <I>lambda</I>.
+</P>
+<P>To perform this calculation, you provide one or more atom types as
+<I>atype</I>.  <I>Atype</I> can be specified in one of two ways.  An explicit
 numeric values can be used, as in the 1st example above.  Or a
 wildcard asterisk can be used in place of or in conjunction with the
-<em>atype</em> argument to select multiple atom types.  This takes the form
-&#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N = the number of atom types, then
+<I>atype</I> argument to select multiple atom types.  This takes the form
+"*" or "*n" or "n*" or "m*n".  If N = the number of atom types, then
 an asterisk with no numeric values means all types from 1 to N.  A
 leading asterisk means all types from 1 to n (inclusive).  A trailing
 asterisk means all types from n to N (inclusive).  A middle asterisk
-means all types from m to n (inclusive).</p>
-<p>You also specify two functions, as <a class="reference internal" href="variable.html"><em>equal-style variables</em></a>.  The first is specified as <em>v_name1</em>, where
-<em>name1</em> is the name of the variable, and is f(lambda) in the notation
-above.  The second is specified as <em>v_name2</em>, where <em>name2</em> is the
+means all types from m to n (inclusive).
+</P>
+<P>You also specify two functions, as <A HREF = "variable.html">equal-style
+variables</A>.  The first is specified as <I>v_name1</I>, where
+<I>name1</I> is the name of the variable, and is f(lambda) in the notation
+above.  The second is specified as <I>v_name2</I>, where <I>name2</I> is the
 name of the variable, and is df(lambda) / dlambda in the notation
 above.  I.e. it is the analytic derivative of f() with respect to
-lambda.  Note that the <em>name1</em> variable is also typically given as an
-argument to the <a class="reference internal" href="fix_adapt.html"><em>fix adapt</em></a> command.</p>
-<p>An alchemical simulation may use several pair potentials together,
-invoked via the <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid or hybrid/overlay</em></a>
+lambda.  Note that the <I>name1</I> variable is also typically given as an
+argument to the <A HREF = "fix_adapt.html">fix adapt</A> command.
+</P>
+<P>An alchemical simulation may use several pair potentials together,
+invoked via the <A HREF = "pair_hybrid.html">pair_style hybrid or hybrid/overlay</A>
 command.  The total dUs/dlambda for the overall system is calculated
 as the sum of each contributing term as listed by the keywords in the
 compute ti command.  Individual pair potentials can be listed, which
 will be sub-styles in the hybrid case.  You can also include a K-space
-term via the <em>kspace</em> keyword.  You can also include a pairwise
-long-range tail correction to the energy via the <em>tail</em> keyword.</p>
-<p>For each term you can specify a different (or the same) scale factor
+term via the <I>kspace</I> keyword.  You can also include a pairwise
+long-range tail correction to the energy via the <I>tail</I> keyword.
+</P>
+<P>For each term you can specify a different (or the same) scale factor
 by the two variables that you list.  Again, these will typically
 correspond toe the scale factors applied to these various potentials
-and the K-Space contribution via the <a class="reference internal" href="fix_adapt.html"><em>fix_adapt</em></a>
-command.</p>
-<p>More details about the exact functional forms for the computation of
-du/dl can be found in the paper by <a class="reference internal" href="#eike"><span>Eike</span></a>.</p>
-<hr class="docutils" />
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global scalar, namely dUs/dlambda.  This
+and the K-Space contribution via the <A HREF = "fix_adapt.html">fix_adapt</A>
+command.
+</P>
+<P>More details about the exact functional forms for the computation of
+du/dl can be found in the paper by <A HREF = "#Eike">Eike</A>.
+</P>
+<HR>
+
+<P><B>Output info:</B> 
+</P>
+<P>This compute calculates a global scalar, namely dUs/dlambda.  This
 value can be used by any command that uses a global scalar value from
-a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The scalar value calculated by this compute is &#8220;extensive&#8221;.</p>
-<p>The scalar value will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This compute is part of the MISC package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_adapt.html"><em>fix adapt</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="eike"><strong>(Eike)</strong> Eike and Maginn, Journal of Chemical Physics, 124, 164503 (2006).</p>
-</div>
-</div>
+a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
+15</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The scalar value calculated by this compute is "extensive".
+</P>
+<P>The scalar value will be in energy <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This compute is part of the MISC package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_adapt.html">fix adapt</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Eike"></A>
 
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-          <footer>
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+<P><B>(Eike)</B> Eike and Maginn, Journal of Chemical Physics, 124, 164503 (2006).
+</P>
+</HTML>
diff --git a/doc/compute_torque_chunk.html b/doc/compute_torque_chunk.html
index 918f60d3ca..593397646d 100644
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+++ b/doc/compute_torque_chunk.html
@@ -1,269 +1,92 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="compute-torque-chunk-command">
-<span id="index-0"></span><h1>compute torque/chunk command<a class="headerlink" href="#compute-torque-chunk-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID torque/chunk chunkID
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>torque/chunk = style name of this compute command</li>
-<li>chunkID = ID of <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 fluid torque/chunk molchunk
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the torque on multiple chunks of
-atoms.</p>
-<p>In LAMMPS, chunks are collections of atoms defined by a <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command, which assigns each atom
+
+
+<HR>
+
+<H3>compute torque/chunk command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID torque/chunk chunkID 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>torque/chunk = style name of this compute command
+<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 fluid torque/chunk molchunk 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the torque on multiple chunks of
+atoms.
+</P>
+<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
 as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> doc page and &#8220;<a class="reference internal" href="Section_howto.html#howto-23"><span>Section_howto 23</span></a> for details of how chunks can be
+molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
+23</A> for details of how chunks can be
 defined and examples of how they can be used to measure properties of
-a system.</p>
-<p>This compute calculates the 3 components of the torque vector for eqch
+a system.
+</P>
+<P>This compute calculates the 3 components of the torque vector for eqch
 chunk, due to the forces on the individual atoms in the chunk around
 the center-of-mass of the chunk.  The calculation includes all effects
-due to atoms passing thru periodic boundaries.</p>
-<p>Note that only atoms in the specified group contribute to the
-calculation.  The <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command
+due to atoms passing thru periodic boundaries.
+</P>
+<P>Note that only atoms in the specified group contribute to the
+calculation.  The <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command
 defines its own group; atoms will have a chunk ID = 0 if they are not
 in that group, signifying they are not assigned to a chunk, and will
 thus also not contribute to this calculation.  You can specify the
-&#8220;all&#8221; group for this command if you simply want to include atoms with
-non-zero chunk IDs.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The coordinates of an atom contribute to the chunk&#8217;s
-torque in &#8220;unwrapped&#8221; form, by using the image flags associated with
-each atom.  See the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command for a discussion
-of &#8220;unwrapped&#8221; coordinates.  See the Atoms section of the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command for a discussion of image flags and
+"all" group for this command if you simply want to include atoms with
+non-zero chunk IDs.
+</P>
+<P>IMPORTANT NOTE: The coordinates of an atom contribute to the chunk's
+torque in "unwrapped" form, by using the image flags associated with
+each atom.  See the <A HREF = "dump.html">dump custom</A> command for a discussion
+of "unwrapped" coordinates.  See the Atoms section of the
+<A HREF = "read_data.html">read_data</A> command for a discussion of image flags and
 how they are set for each atom.  You can reset the image flags
-(e.g. to 0) before invoking this compute by using the <a class="reference internal" href="set.html"><em>set image</em></a> command.</p>
-</div>
-<p>The simplest way to output the results of the compute torque/chunk
-calculation to a file is to use the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>
-command, for example:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute cc1 all chunk/atom molecule
+(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
+image</A> command.
+</P>
+<P>The simplest way to output the results of the compute torque/chunk
+calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
+command, for example:
+</P>
+<PRE>compute cc1 all chunk/atom molecule
 compute myChunk all torque/chunk cc1
-fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector
-</pre></div>
-</div>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global array where the number of rows = the
-number of chunks <em>Nchunk</em> as calculated by the specified <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.  The number of columns =
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
+</PRE>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global array where the number of rows = the
+number of chunks <I>Nchunk</I> as calculated by the specified <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command.  The number of columns =
 3 for the 3 xyz components of the torque for each chunk.  These values
 can be accessed by any command that uses global array values from a
-compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a>
-for an overview of LAMMPS output options.</p>
-<p>The array values are &#8220;intensive&#8221;.  The array values will be in
-force-distance <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="variable.html"><em>variable torque() function</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
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+compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A>
+for an overview of LAMMPS output options.
+</P>
+<P>The array values are "intensive".  The array values will be in
+force-distance <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "variable.html">variable torque() function</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_vacf.html b/doc/compute_vacf.html
index 07f63e0870..12a3411eec 100644
--- a/doc/compute_vacf.html
+++ b/doc/compute_vacf.html
@@ -1,259 +1,76 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="compute-vacf-command">
-<span id="index-0"></span><h1>compute vacf command<a class="headerlink" href="#compute-vacf-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID vacf
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>vacf = style name of this compute command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all vacf
-compute 1 upper vacf
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the velocity auto-correlation
-function (VACF), averaged over a group of atoms.  Each atom&#8217;s
+
+
+<HR>
+
+<H3>compute vacf command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID vacf 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>vacf = style name of this compute command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all vacf
+compute 1 upper vacf 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the velocity auto-correlation
+function (VACF), averaged over a group of atoms.  Each atom's
 contribution to the VACF is its current velocity vector dotted into
-its initial velocity vector at the time the compute was specified.</p>
-<p>A vector of four quantites is calculated by this compute.  The first 3
+its initial velocity vector at the time the compute was specified.
+</P>
+<P>A vector of four quantites is calculated by this compute.  The first 3
 elements of the vector are vx * vx0 (and similarly for the y and z
 components), summed and averaged over atoms in the group.  Vx is the
 current x-component of velocity for the atom, vx0 is the initial
 x-component of velocity for the atom.  The 4th element of the vector
 is the total VACF, i.e. (vx*vx0 + vy*vy0 + vz*vz0), summed and
-averaged over atoms in the group.</p>
-<p>The integral of the VACF versus time is proportional to the diffusion
+averaged over atoms in the group.
+</P>
+<P>The integral of the VACF versus time is proportional to the diffusion
 coefficient of the diffusing atoms.  This can be computed in the
-following manner, using the <a class="reference internal" href="variable.html"><em>variable trap()</em></a> function:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute         2 all vacf
+following manner, using the <A HREF = "variable.html">variable trap()</A> function:
+</P>
+<PRE>compute         2 all vacf
 fix             5 all vector 1 c_2[4]
 variable        diff equal dt*trap(f_5)
-thermo_style    custom step v_diff
-</pre></div>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you want the quantities calculated by this compute
-to be continuous when running from a <a class="reference internal" href="read_restart.html"><em>restart file</em></a>,
+thermo_style    custom step v_diff 
+</PRE>
+<P>IMPORTANT NOTE: If you want the quantities calculated by this compute
+to be continuous when running from a <A HREF = "read_restart.html">restart file</A>,
 then you should use the same ID for this compute, as in the original
 run.  This is so that the fix this compute creates to store per-atom
 quantities will also have the same ID, and thus be initialized
-correctly with time=0 atom velocities from the restart file.</p>
-</div>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global vector of length 4, which can be
+correctly with time=0 atom velocities from the restart file.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global vector of length 4, which can be
 accessed by indices 1-4 by any command that uses global vector values
-from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The vector values are &#8220;intensive&#8221;.  The vector values will be in
-velocity^2 <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_msd.html"><em>compute msd</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
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-          </div>
-          <footer>
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+from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
+section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The vector values are "intensive".  The vector values will be in
+velocity^2 <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_msd.html">compute msd</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_vcm_chunk.html b/doc/compute_vcm_chunk.html
index 346f67ce6a..8c23af9a58 100644
--- a/doc/compute_vcm_chunk.html
+++ b/doc/compute_vcm_chunk.html
@@ -1,256 +1,82 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-            
-  <div class="section" id="compute-vcm-chunk-command">
-<span id="index-0"></span><h1>compute vcm/chunk command<a class="headerlink" href="#compute-vcm-chunk-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID vcm/chunk chunkID
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>vcm/chunk = style name of this compute command</li>
-<li>chunkID = ID of <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 fluid vcm/chunk molchunk
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the center-of-mass velocity for
-multiple chunks of atoms.</p>
-<p>In LAMMPS, chunks are collections of atoms defined by a <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command, which assigns each atom
+
+
+<HR>
+
+<H3>compute vcm/chunk command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID vcm/chunk chunkID 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
+<LI>vcm/chunk = style name of this compute command
+<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 fluid vcm/chunk molchunk 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the center-of-mass velocity for
+multiple chunks of atoms.
+</P>
+<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
 as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> doc page and &#8220;<a class="reference internal" href="Section_howto.html#howto-23"><span>Section_howto 23</span></a> for details of how chunks can be
+molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
+23</A> for details of how chunks can be
 defined and examples of how they can be used to measure properties of
-a system.</p>
-<p>This compute calculates the x,y,z components of the center-of-mass
+a system.
+</P>
+<P>This compute calculates the x,y,z components of the center-of-mass
 velocity for each chunk.  This is done by summing mass*velocity for
 each atom in the chunk and dividing the sum by the total mass of the
-chunk.</p>
-<p>Note that only atoms in the specified group contribute to the
-calculation.  The <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command
+chunk.
+</P>
+<P>Note that only atoms in the specified group contribute to the
+calculation.  The <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command
 defines its own group; atoms will have a chunk ID = 0 if they are not
 in that group, signifying they are not assigned to a chunk, and will
 thus also not contribute to this calculation.  You can specify the
-&#8220;all&#8221; group for this command if you simply want to include atoms with
-non-zero chunk IDs.</p>
-<p>The simplest way to output the results of the compute vcm/chunk
-calculation to a file is to use the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>
-command, for example:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute cc1 all chunk/atom molecule
+"all" group for this command if you simply want to include atoms with
+non-zero chunk IDs.
+</P>
+<P>The simplest way to output the results of the compute vcm/chunk
+calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
+command, for example:
+</P>
+<PRE>compute cc1 all chunk/atom molecule
 compute myChunk all vcm/chunk cc1
-fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector
-</pre></div>
-</div>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global array where the number of rows = the
-number of chunks <em>Nchunk</em> as calculated by the specified <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.  The number of columns =
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
+</PRE>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global array where the number of rows = the
+number of chunks <I>Nchunk</I> as calculated by the specified <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command.  The number of columns =
 3 for the x,y,z center-of-mass velocity coordinates of each chunk.
 These values can be accessed by any command that uses global array
-values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The array values are &#8220;intensive&#8221;.  The array values will be in
-velocity <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-<p><strong>Related commands:</strong> none</p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
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+values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
+15</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The array values are "intensive".  The array values will be in
+velocity <A HREF = "units.html">units</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_voronoi_atom.html b/doc/compute_voronoi_atom.html
index 5e8d8e2b5a..ea7f0fb50c 100644
--- a/doc/compute_voronoi_atom.html
+++ b/doc/compute_voronoi_atom.html
@@ -1,208 +1,98 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="compute-voronoi-atom-command">
-<span id="index-0"></span><h1>compute voronoi/atom command<a class="headerlink" href="#compute-voronoi-atom-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID voronoi/atom keyword arg ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>voronoi/atom = style name of this compute command</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>only_group</em> or <em>surface</em> or <em>radius</em> or <em>edge_histo</em> or <em>edge_threshold</em> or <em>face_threshold</em></li>
-</ul>
-<pre class="literal-block">
-<em>only_group</em> = no arg
-  <em>occupation</em> = no arg
-  <em>surface</em> arg = sgroup-ID
+
+
+<HR>
+
+<H3>compute voronoi/atom command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID voronoi/atom keyword arg ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>voronoi/atom = style name of this compute command 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>only_group</I> or <I>surface</I> or <I>radius</I> or <I>edge_histo</I> or <I>edge_threshold</I> or <I>face_threshold</I> 
+
+<PRE>  <I>only_group</I> = no arg
+  <I>occupation</I> = no arg
+  <I>surface</I> arg = sgroup-ID
     sgroup-ID = compute the dividing surface between group-ID and sgroup-ID
       this keyword adds a third column to the compute output
-  <em>radius</em> arg = v_r
+  <I>radius</I> arg = v_r
     v_r = radius atom style variable for a poly-disperse Voronoi tessellation
-  <em>edge_histo</em> arg = maxedge
-    maxedge = maximum number of Voronoi cell edges to be accounted in the histogram
-  <em>edge_threshold</em> arg = minlength
+  <I>edge_histo</I> arg = maxedge
+    maxedge = maximum number of Voronoi cell edges to be accounted in the histogram 
+  <I>edge_threshold</I> arg = minlength
     minlength = minimum length for an edge to be counted
-  <em>face_threshold</em> arg = minarea
-    minarea = minimum area for a face to be counted
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all voronoi/atom
+  <I>face_threshold</I> arg = minarea
+    minarea = minimum area for a face to be counted 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all voronoi/atom
 compute 2 precipitate voronoi/atom surface matrix
-compute 3b precipitate voronoi/atom radius v_r
-compute 4 solute voronoi/atom only_group
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>compute 5 defects voronoi/atom occupation
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates the Voronoi tessellation of the
+compute 3b precipitate voronoi/atom radius v_r 
+compute 4 solute voronoi/atom only_group 
+</PRE>
+<PRE>compute 5 defects voronoi/atom occupation 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates the Voronoi tessellation of the
 atoms in the simulation box.  The tessellation is calculated using all
 atoms in the simulation, but non-zero values are only stored for atoms
-in the group.</p>
-<p>By default two quantities per atom are calculated by this compute.
+in the group.
+</P>
+<P>By default two quantities per atom are calculated by this compute.
 The first is the volume of the Voronoi cell around each atom.  Any
-point in an atom&#8217;s Voronoi cell is closer to that atom than any other.
+point in an atom's Voronoi cell is closer to that atom than any other.
 The second is the number of faces of the Voronoi cell, which is also
-the number of nearest neighbors of the atom in the middle of the cell.</p>
-<hr class="docutils" />
-<p>If the <em>only_group</em> keyword is specified the tessellation is performed
+the number of nearest neighbors of the atom in the middle of the cell.
+</P>
+<HR>
+
+<P>If the <I>only_group</I> keyword is specified the tessellation is performed
 only with respect to the atoms contained in the compute group. This is
 equivalent to deleting all atoms not contained in the group prior to
-evaluating the tessellation.</p>
-<p>If the <em>surface</em> keyword is specified a third quantity per atom is
-computed: the Voronoi cell surface of the given atom. <em>surface</em> takes
-a group ID as an argument. If a group other than <em>all</em> is specified,
+evaluating the tessellation.
+</P>
+<P>If the <I>surface</I> keyword is specified a third quantity per atom is
+computed: the Voronoi cell surface of the given atom. <I>surface</I> takes
+a group ID as an argument. If a group other than <I>all</I> is specified,
 only the Voronoi cell facets facing a neighbor atom from the specified
-group are counted towards the surface area.</p>
-<p>In the example above, a precipitate embedded in a matrix, only atoms
+group are counted towards the surface area.
+</P>
+<P>In the example above, a precipitate embedded in a matrix, only atoms
 at the surface of the precipitate will have non-zero surface area, and
 only the outward facing facets of the Voronoi cells are counted (the
 hull of the precipitate). The total surface area of the precipitate
-can be obtained by running a &#8220;reduce sum&#8221; compute on c_2[3]</p>
-<p>If the <em>radius</em> keyword is specified with an atom style variable as
+can be obtained by running a "reduce sum" compute on c_2[3]
+</P>
+<P>If the <I>radius</I> keyword is specified with an atom style variable as
 the argument, a poly-disperse Voronoi tessellation is
-performed. Examples for radius variables are</p>
-<div class="highlight-python"><div class="highlight"><pre>variable r1 atom (type==1)*0.1+(type==2)*0.4
+performed. Examples for radius variables are
+</P>
+<PRE>variable r1 atom (type==1)*0.1+(type==2)*0.4
 compute radius all property/atom radius
-variable r2 atom c_radius
-</pre></div>
-</div>
-<p>Here v_r1 specifies a per-type radius of 0.1 units for type 1 atoms
+variable r2 atom c_radius 
+</PRE>
+<P>Here v_r1 specifies a per-type radius of 0.1 units for type 1 atoms
 and 0.4 units for type 2 atoms, and v_r2 accesses the radius property
-present in atom_style sphere for granular models.</p>
-<p>The <em>edge_histo</em> keyword activates the compilation of a histogram of
+present in atom_style sphere for granular models.
+</P>
+<P>The <I>edge_histo</I> keyword activates the compilation of a histogram of
 number of edges on the faces of the Voronoi cells in the compute
 group. The argument maxedge of the this keyword is the largest number
 of edges on a single Voronoi cell face expected to occur in the
@@ -210,13 +100,15 @@ sample. This keyword adds the generation of a global vector with
 maxedge+1 entries. The last entry in the vector contains the number of
 faces with with more than maxedge edges. Since the polygon with the
 smallest amount of edges is a triangle, entries 1 and 2 of the vector
-will always be zero.</p>
-<p>The <em>edge_threshold</em> and <em>face_threshold</em> keywords allow the
+will always be zero.
+</P>
+<P>The <I>edge_threshold</I> and <I>face_threshold</I> keywords allow the
 suppression of edges below a given minimum length and faces below a
 given minimum area. Ultra short edges and ultra small faces can occur
 as artifacts of the Voronoi tessellation. These keywords will affect
-the neighbor count and edge histogram outputs.</p>
-<p>If the <em>occupation</em> keyword is specified the tessellation is only
+the neighbor count and edge histogram outputs.
+</P>
+<P>If the <I>occupation</I> keyword is specified the tessellation is only
 performed for the first invocation of the compute and then stored.
 For all following invocations of the compute the number of atoms in
 each Voronoi cell in the stored tessellation is counted. In this mode
@@ -230,15 +122,19 @@ one can be any positive integer including zero, while column two
 values will always be greater than zero. Column one data can be used
 to locate vacancies (the coordinates are given by the atom coordinates
 at the time step when the compute was first invoked), while column two
-data can be used to identify interstitial atoms.</p>
-<hr class="docutils" />
-<p>The Voronoi calculation is performed by the freely available <a class="reference external" href="http://math.lbl.gov/voro++">Voro++ package</a>, written by Chris Rycroft at UC Berkeley and LBL,
+data can be used to identify interstitial atoms.
+</P>
+<HR>
+
+<P>The Voronoi calculation is performed by the freely available <A HREF = "http://math.lbl.gov/voro++">Voro++
+package</A>, written by Chris Rycroft at UC Berkeley and LBL,
 which must be installed on your system when building LAMMPS for use
 with this compute.  See instructions on obtaining and installing the
-Voro++ software in the src/VORONOI/README file.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The calculation of Voronoi volumes is performed by
+Voro++ software in the src/VORONOI/README file.
+</P>
+
+
+<P>IMPORTANT NOTE: The calculation of Voronoi volumes is performed by
 each processor for the atoms it owns, and includes the effect of ghost
 atoms stored by the processor.  This assumes that the Voronoi cells of
 owned atoms are not affected by atoms beyond the ghost atom cut-off
@@ -246,103 +142,42 @@ distance.  This is usually a good assumption for liquid and solid
 systems, but may lead to underestimation of Voronoi volumes in low
 density systems.  By default, the set of ghost atoms stored by each
 processor is determined by the cutoff used for
-<a class="reference internal" href="pair_style.html"><em>pair_style</em></a> interactions.  The cutoff can be set
-explicitly via the <a class="reference internal" href="comm_modify.html"><em>comm_modify cutoff</em></a> command.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The Voro++ package performs its calculation in 3d.
+<A HREF = "pair_style.html">pair_style</A> interactions.  The cutoff can be set
+explicitly via the <A HREF = "comm_modify.html">comm_modify cutoff</A> command.
+</P>
+<P>IMPORTANT NOTE: The Voro++ package performs its calculation in 3d.
 This should still work for a 2d LAMMPS simulation, to effectively
-compute Voronoi &#8220;areas&#8221;, so long as the z-dimension of the box is
+compute Voronoi "areas", so long as the z-dimension of the box is
 roughly the same (or smaller) compared to the separation of the atoms.
 Typical values for the z box dimensions in a 2d LAMMPS model are -0.5
-to 0.5, which satisfies the criterion for most <a class="reference internal" href="units.html"><em>units</em></a>
+to 0.5, which satisfies the criterion for most <A HREF = "units.html">units</A>
 systems.  Note that you define the z extent of the simulation box for
-2d simulations when using the <a class="reference internal" href="create_box.html"><em>create_box</em></a> or
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> commands.</p>
-</div>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a per-atom array with 2 columns. In regular
-dynamic tessellation mode the first column is the Voronoi volume, the
-second is the neighbor count, as described above (read above for the
-output data in case the <em>occupation</em> keyword is specified).
+2d simulations when using the <A HREF = "create_box.html">create_box</A> or
+<A HREF = "read_data.html">read_data</A> commands.
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a per-atom array with 2 columns. In regular
+dynamic tessellation mode the first column is the Voronoi volume, the 
+second is the neighbor count, as described above (read above for the 
+output data in case the <I>occupation</I> keyword is specified). 
 These values can be accessed by any command that
-uses per-atom values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
-options.</p>
-<p>The Voronoi cell volume will be in distance <a class="reference internal" href="units.html"><em>units</em></a> cubed.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This compute is part of the VORONOI package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dump.html"><em>dump custom</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
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+uses per-atom values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
+15</A> for an overview of LAMMPS output
+options.
+</P>
+<P>The Voronoi cell volume will be in distance <A HREF = "units.html">units</A> cubed.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This compute is part of the VORONOI package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dump.html">dump custom</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/compute_xrd.html b/doc/compute_xrd.html
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-  <div class="section" id="compute-xrd-command">
-<span id="index-0"></span><h1>compute xrd command<a class="headerlink" href="#compute-xrd-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID xrd lambda type1 type2 ... typeN keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
-<li>xrd = style name of this compute command</li>
-<li>lambda = wavelength of incident radiation (length units)</li>
-<li>type1 type2 ... typeN = chemical symbol of each atom type (see valid options below)</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>2Theta</em> or <em>c</em> or <em>LP</em> or <em>manual</em> or <em>echo</em></li>
-</ul>
-<pre class="literal-block">
-<em>2Theta</em> values = Min2Theta Max2Theta
-    Min2Theta,Max2Theta = minimum and maximum 2 theta range to explore
+
+
+<HR>
+
+<H3>compute xrd command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>compute ID group-ID xrd lambda type1 type2 ... typeN keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
+
+<LI>xrd = style name of this compute command 
+
+<LI>lambda = wavelength of incident radiation (length units) 
+
+<LI>type1 type2 ... typeN = chemical symbol of each atom type (see valid options below) 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>2Theta</I> or <I>c</I> or <I>LP</I> or <I>manual</I> or <I>echo</I> 
+
+<PRE>  <I>2Theta</I> values = Min2Theta Max2Theta
+    Min2Theta,Max2Theta = minimum and maximum 2 theta range to explore 
     (radians or degrees)
-  <em>c</em> values = c1 c2 c3
-    c1,c2,c3 = parameters to adjust the spacing of the reciprocal
+  <I>c</I> values = c1 c2 c3
+    c1,c2,c3 = parameters to adjust the spacing of the reciprocal 
                lattice nodes in the h, k, and l directions respectively
-  <em>LP</em> value = switch to apply Lorentz-polarization factor
+  <I>LP</I> value = switch to apply Lorentz-polarization factor
     0/1 = off/on
-  <em>manual</em> = flag to use manual spacing of reciprocal lattice points
-             based on the values of the <em>c</em> parameters
-  <em>echo</em> = flag to provide extra output for debugging purposes
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all xrd 1.541838 Al O 2Theta 0.087 0.87 c 1 1 1 LP 1 echo
-compute 2 all xrd 1.541838 Al O 2Theta 10 100 c 0.05 0.05 0.05 LP 1 manual
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all ave/histo/weights 1 1 1 0.087 0.87 250 c_1[1] c_1[2] mode vector file Rad2Theta.xrd
-fix 2 all ave/histo/weights 1 1 1 10 100 250 c_2[1] c_2[2] mode vector file Deg2Theta.xrd
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a computation that calculates x-ray diffraction intensity as described
-in <a class="reference internal" href="fix_saed_vtk.html#coleman"><span>(Coleman)</span></a> on a mesh of reciprocal lattice nodes defined
+  <I>manual</I> = flag to use manual spacing of reciprocal lattice points 
+             based on the values of the <I>c</I> parameters 
+  <I>echo</I> = flag to provide extra output for debugging purposes 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all xrd 1.541838 Al O 2Theta 0.087 0.87 c 1 1 1 LP 1 echo 
+compute 2 all xrd 1.541838 Al O 2Theta 10 100 c 0.05 0.05 0.05 LP 1 manual 
+</PRE>
+<PRE>fix 1 all ave/histo/weights 1 1 1 0.087 0.87 250 c_1[1] c_1[2] mode vector file Rad2Theta.xrd
+fix 2 all ave/histo/weights 1 1 1 10 100 250 c_2[1] c_2[2] mode vector file Deg2Theta.xrd 
+</PRE>
+<PRE>
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a computation that calculates x-ray diffraction intensity as described
+in <A HREF = "#Coleman">(Coleman)</A> on a mesh of reciprocal lattice nodes defined 
 by the entire simulation domain (or manually) using a simulated radiation
-of wavelength lambda.</p>
-<p>The x-ray diffraction intensity, I, at each reciprocal lattice point, k,
-is computed from the structure factor, F, using the equations:</p>
-<img alt="_images/compute_xrd1.jpg" class="align-center" src="_images/compute_xrd1.jpg" />
-<img alt="_images/compute_xrd2.jpg" class="align-center" src="_images/compute_xrd2.jpg" />
-<img alt="_images/compute_xrd3.jpg" class="align-center" src="_images/compute_xrd3.jpg" />
-<img alt="_images/compute_xrd4.jpg" class="align-center" src="_images/compute_xrd4.jpg" />
-<p>Here, K is the location of the reciprocal lattice node, rj is the
-position of each atom, fj are atomic scattering factors, LP is the
-Lorentz-polarization factor, and theta is the scattering angle of
-diffraction.  The Lorentz-polarization factor can be turned off using
-the optional <em>LP</em> keyword.</p>
-<p>Diffraction intensities are calculated on a three-dimensional mesh of
-reciprocal lattice nodes. The mesh spacing is defined either (a)
+of wavelength lambda. 
+</P>
+<P>The x-ray diffraction intensity, I, at each reciprocal lattice point, k, 
+is computed from the structure factor, F, using the equations:
+</P>
+<CENTER><IMG SRC = "Eqs/compute_xrd1.jpg">
+</CENTER>
+<CENTER><IMG SRC = "Eqs/compute_xrd2.jpg">
+</CENTER>
+<CENTER><IMG SRC = "Eqs/compute_xrd3.jpg">
+</CENTER>
+<CENTER><IMG SRC = "Eqs/compute_xrd4.jpg">
+</CENTER>
+<P>Here, K is the location of the reciprocal lattice node, rj is the 
+position of each atom, fj are atomic scattering factors, LP is the 
+Lorentz-polarization factor, and theta is the scattering angle of 
+diffraction.  The Lorentz-polarization factor can be turned off using 
+the optional <I>LP</I> keyword.
+</P>
+<P>Diffraction intensities are calculated on a three-dimensional mesh of 
+reciprocal lattice nodes. The mesh spacing is defined either (a) 
 by the entire simulation domain or (b) manually using selected values as
-shown in the 2D diagram below.</p>
-<a data-lightbox="group-default"
-                   href="_images/xrd_mesh.jpg"
-                   class=""
-                   title=""
-                   data-title=""
-                   ><img src="_images/xrd_mesh.jpg"
-                    class="align-center"
-                    width="25%"
-                    height="auto"
-                    alt=""/>
-                    </a><p>For a mesh defined by the simulation domain, a rectilinear grid is
-constructed with spacing <a href="#id1"><span class="problematic" id="id2">*</span></a>c**inv(A) along each reciprocal lattice
+shown in the 2D diagram below.
+</P>
+<CENTER><A HREF = "JPG/xrd_mesh.jpg"><IMG SRC = "JPG/xrd_mesh_small.jpg"></A>
+</CENTER>
+<P>For a mesh defined by the simulation domain, a rectilinear grid is
+constructed with spacing <I>c</I>*inv(A) along each reciprocal lattice
 axis. Where A are the vectors corresponding to the edges of the
 simulation cell. If one or two directions has non-periodic boundary
 conditions, then the spacing in these directions is defined from the
 average of the (inversed) box lengths with periodic boundary conditions.
 Meshes defined by the simulation domain must contain at least one periodic
-boundary.</p>
-<p>If the <em>manual</em> flag is included, the mesh of reciprocal lattice nodes
-will defined using the <em>c</em> values for the spacing along each
+boundary.
+</P>
+<P>If the <I>manual</I> flag is included, the mesh of reciprocal lattice nodes
+will defined using the <I>c</I> values for the spacing along each
 reciprocal lattice axis. Note that manual mapping of the reciprocal
 space mesh is good for comparing diffraction results from multiple
 simulations; however it can reduce the likelihood that Bragg
-reflections will be satisfied unless small spacing parameters (&lt; 0.05
+reflections will be satisfied unless small spacing parameters (< 0.05
 Angstrom^(-1)) are implemented.  Meshes with manual spacing do not
-require a periodic boundary.</p>
-<p>The limits of the reciprocal lattice mesh are determined by range of
-scattering angles explored.  The <em>2Theta</em> parameters allows the user
+require a periodic boundary.
+</P>
+<P>The limits of the reciprocal lattice mesh are determined by range of
+scattering angles explored.  The <I>2Theta</I> parameters allows the user
 to reduce the scattering angle range to only the region of interest
-which reduces the cost of the computation.</p>
-<p>The atomic scattering factors, fj, accounts for the reduction in
+which reduces the cost of the computation.
+</P>
+<P>The atomic scattering factors, fj, accounts for the reduction in
 diffraction intensity due to Compton scattering.  Compute xrd uses
 analytical approximations of the atomic scattering factors that vary
 for each atom type (type1 type2 ... typeN) and angle of diffraction.
 The analytic approximation is computed using the formula
-<a class="reference internal" href="#colliex"><span>(Colliex)</span></a>:</p>
-<img alt="_images/compute_xrd5.jpg" class="align-center" src="_images/compute_xrd5.jpg" />
-<p>Coefficients parameterized by <a class="reference internal" href="#peng"><span>(Peng)</span></a> are assigned for each
-atom type designating the chemical symbol and charge of each atom
-type. Valid chemical symbols for compute xrd are:</p>
-<dl class="docutils">
-<dt>H:    He1-:      He:      Li:    Li1+:</dt>
-<dd><blockquote class="first">
-<div><blockquote>
-<div><dl class="docutils">
-<dt>Be:    Be2+:       B:       C:    Cval:</dt>
-<dd>N:       O:     O1-:       F:     F1-:</dd>
-</dl>
-<p>Ne:      Na:    Na1+:      Mg:    Mg2+:
-Al:    Al3+:      Si:    Sival:   Si4+:</p>
-<blockquote>
-<div>P:       S:      Cl:    Cl1-:      Ar:
-K:      Ca:    Ca2+:      Sc:    Sc3+:</div></blockquote>
-<p>Ti:    Ti2+:    Ti3+:    Ti4+:       V:</p>
-</div></blockquote>
-<p>V2+:     V3+:     V5+:      Cr:    Cr2+:</p>
-</div></blockquote>
-<dl class="docutils">
-<dt>Cr3+:      Mn:    Mn2+:    Mn3+:    Mn4+:</dt>
-<dd>Fe:    Fe2+:    Fe3+:      Co:    Co2+:
-Co:      Ni:    Ni2+:    Ni3+:      Cu:</dd>
-</dl>
-<p>Cu1+:    Cu2+:      Zn:    Zn2+:      Ga:
-Ga3+:      Ge:    Ge4+:      As:      Se:</p>
-<blockquote>
-<div>Br:    Br1-:      Kr:      Rb:    Rb1+:
-Sr:    Sr2+:       Y:     Y3+:      Zr:</div></blockquote>
-<p>Zr4+:      Nb:    Nb3+:    Nb5+:      Mo:
-Mo3+:    Mo5+:    Mo6+:      Tc:      Ru:
-Ru3+:    Ru4+:      Rh:    Rh3+:    Rh4+:</p>
-<blockquote>
-<div>Pd:    Pd2+:    Pd4+:      Ag:    Ag1+:</div></blockquote>
-<dl class="docutils">
-<dt>Ag2+:      Cd:    Cd2+:      In:    In3+:</dt>
-<dd>Sn:    Sn2+:    Sn4+:      Sb:    Sb3+:</dd>
-<dt>Sb5+:      Te:       I:     I1-:      Xe:</dt>
-<dd>Cs:    Cs1+:      Ba:    Ba2+:      La:</dd>
-</dl>
-<p>La3+:      Ce:    Ce3+:    Ce4+:      Pr:
-Pr3+:    Pr4+:      Nd:    Nd3+:      Pm:
-Pm3+:      Sm:    Sm3+:      Eu:    Eu2+:
-Eu3+:      Gd:    Gd3+:      Tb:    Tb3+:</p>
-<blockquote>
-<div>Dy:    Dy3+:      Ho:    Ho3+:      Er:</div></blockquote>
-<p>Er3+:      Tm:    Tm3+:      Yb:    Yb2+:
-Yb3+:      Lu:    Lu3+:      Hf:    Hf4+:</p>
-<blockquote>
-<div>Ta:    Ta5+:       W:     W6+:      Re:
-Os:    Os4+:      Ir:    Ir3+:    Ir4+:
-Pt:    Pt2+:    Pt4+:      Au:    Au1+:</div></blockquote>
-<p>Au3+:      Hg:    Hg1+:    Hg2+:      Tl:
-Tl1+:    Tl3+:      Pb:    Pb2+:    Pb4+:</p>
-<blockquote>
-<div>Bi:    Bi3+:    Bi5+:      Po:      At:
-Rn:      Fr:      Ra:    Ra2+:      Ac:</div></blockquote>
-<dl class="docutils">
-<dt>Ac3+:      Th:    Th4+:      Pa:       U:</dt>
-<dd>U3+:     U4+:     U6+:      Np:    Np3+:</dd>
-</dl>
-<p class="last">Np4+:    Np6+:      Pu:    Pu3+:    Pu4+:
-Pu6+:      Am:      Cm:      Bk:      Cf:tb(c=5,s=:)</p>
-</dd>
-</dl>
-<p>If the <em>echo</em> keyword is specified, compute xrd will provide extra
-reporting information to the screen.</p>
-<p><strong>Output info:</strong></p>
-<p>This compute calculates a global array.  The number of rows in the
-array is the number of reciprocal lattice nodes that are explored
-which by the mesh.  The global array has 2 columns.</p>
-<p>The first column contains the diffraction angle in the units (radians
-or degrees) provided with the <em>2Theta</em> values. The second column contains
-the computed diffraction intensities as described above.</p>
-<p>The array can be accessed by any command that uses global values
-from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
-options.</p>
-<p>All array values calculated by this compute are &#8220;intensive&#8221;.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>The compute_xrd command does not work for triclinic cells.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a>,
-<a class="reference internal" href="compute_saed.html"><em>compute saed</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are 2Theta = 1 179 (degrees), c = 1 1 1, LP = 1,
-no manual flag, no echo flag.</p>
-<hr class="docutils" />
-<p id="coleman"><strong>(Coleman)</strong> Coleman, Spearot, Capolungo, MSMSE, 21, 055020
-(2013).</p>
-<p id="colliex"><strong>(Colliex)</strong> Colliex et al. International Tables for Crystallography
-Volume C: Mathematical and Chemical Tables, 249-429 (2004).</p>
-<p id="peng"><strong>(Peng)</strong> Peng, Ren, Dudarev, Whelan, Acta Crystallogr. A, 52, 257-76
-(1996).</p>
-</div>
-</div>
+<A HREF = "#Colliex">(Colliex)</A>:
+</P>
+<CENTER><IMG SRC = "Eqs/compute_xrd5.jpg">
+</CENTER>
+<P>Coefficients parameterized by <A HREF = "#Peng">(Peng)</A> are assigned for each 
+atom type designating the chemical symbol and charge of each atom 
+type. Valid chemical symbols for compute xrd are:
+</P>
+<P>         H:    He1-:      He:      Li:    Li1+:
+        Be:    Be2+:       B:       C:    Cval:
+         N:       O:     O1-:       F:     F1-:
+        Ne:      Na:    Na1+:      Mg:    Mg2+:
+        Al:    Al3+:      Si:    Sival:   Si4+:
+         P:       S:      Cl:    Cl1-:      Ar:
+         K:      Ca:    Ca2+:      Sc:    Sc3+:
+        Ti:    Ti2+:    Ti3+:    Ti4+:       V:
+       V2+:     V3+:     V5+:      Cr:    Cr2+:
+      Cr3+:      Mn:    Mn2+:    Mn3+:    Mn4+:
+        Fe:    Fe2+:    Fe3+:      Co:    Co2+:
+        Co:      Ni:    Ni2+:    Ni3+:      Cu:
+      Cu1+:    Cu2+:      Zn:    Zn2+:      Ga:
+      Ga3+:      Ge:    Ge4+:      As:      Se:
+        Br:    Br1-:      Kr:      Rb:    Rb1+:
+        Sr:    Sr2+:       Y:     Y3+:      Zr:
+      Zr4+:      Nb:    Nb3+:    Nb5+:      Mo:
+      Mo3+:    Mo5+:    Mo6+:      Tc:      Ru:
+      Ru3+:    Ru4+:      Rh:    Rh3+:    Rh4+:
+        Pd:    Pd2+:    Pd4+:      Ag:    Ag1+:
+      Ag2+:      Cd:    Cd2+:      In:    In3+:
+        Sn:    Sn2+:    Sn4+:      Sb:    Sb3+:
+      Sb5+:      Te:       I:     I1-:      Xe:
+        Cs:    Cs1+:      Ba:    Ba2+:      La:
+      La3+:      Ce:    Ce3+:    Ce4+:      Pr:
+      Pr3+:    Pr4+:      Nd:    Nd3+:      Pm:
+      Pm3+:      Sm:    Sm3+:      Eu:    Eu2+:
+      Eu3+:      Gd:    Gd3+:      Tb:    Tb3+:
+        Dy:    Dy3+:      Ho:    Ho3+:      Er:
+      Er3+:      Tm:    Tm3+:      Yb:    Yb2+:
+      Yb3+:      Lu:    Lu3+:      Hf:    Hf4+:
+        Ta:    Ta5+:       W:     W6+:      Re:
+        Os:    Os4+:      Ir:    Ir3+:    Ir4+:
+        Pt:    Pt2+:    Pt4+:      Au:    Au1+:
+      Au3+:      Hg:    Hg1+:    Hg2+:      Tl:
+      Tl1+:    Tl3+:      Pb:    Pb2+:    Pb4+:
+        Bi:    Bi3+:    Bi5+:      Po:      At:
+        Rn:      Fr:      Ra:    Ra2+:      Ac:
+      Ac3+:      Th:    Th4+:      Pa:       U:
+       U3+:     U4+:     U6+:      Np:    Np3+:
+      Np4+:    Np6+:      Pu:    Pu3+:    Pu4+:
+      Pu6+:      Am:      Cm:      Bk:      Cf:tb(c=5,s=:)
+</P>
+<P>If the <I>echo</I> keyword is specified, compute xrd will provide extra 
+reporting information to the screen.  
+</P>
+<P><B>Output info:</B>
+</P>
+<P>This compute calculates a global array.  The number of rows in the 
+array is the number of reciprocal lattice nodes that are explored 
+which by the mesh.  The global array has 2 columns.  
+</P>
+<P>The first column contains the diffraction angle in the units (radians
+or degrees) provided with the <I>2Theta</I> values. The second column contains 
+the computed diffraction intensities as described above.
+</P>
+<P>The array can be accessed by any command that uses global values
+from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this section</A> for an overview of LAMMPS output
+options.
+</P>
+<P>All array values calculated by this compute are "intensive".  
+</P>
+<P><B>Restrictions:</B> 
+</P>
+<P>The compute_xrd command does not work for triclinic cells. 
+</P>
+<P><B>Related commands:</B> 
+</P>
+<P><A HREF = "fix_ave_histo.html">fix ave/histo</A>,
+<A HREF = "compute_saed.html">compute saed</A>
+</P>
+<P><B>Default:</B> 
+</P>
+<P>The option defaults are 2Theta = 1 179 (degrees), c = 1 1 1, LP = 1,
+no manual flag, no echo flag.
+</P>
+<HR>
 
+<A NAME = "Coleman"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Coleman)</B> Coleman, Spearot, Capolungo, MSMSE, 21, 055020
+(2013).
+</P>
+<A NAME = "Colliex"></A>
 
-  <hr/>
+<P><B>(Colliex)</B> Colliex et al. International Tables for Crystallography 
+Volume C: Mathematical and Chemical Tables, 249-429 (2004).
+</P>
+<A NAME = "Peng"></A>
 
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-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
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-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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\ No newline at end of file
+<P><B>(Peng)</B> Peng, Ren, Dudarev, Whelan, Acta Crystallogr. A, 52, 257-76
+(1996).
+</P>
+</HTML>
diff --git a/doc/create_atoms.html b/doc/create_atoms.html
index caa4249ce3..dff7b6c971 100644
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+++ b/doc/create_atoms.html
@@ -1,495 +1,329 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="create-atoms-command">
-<span id="index-0"></span><h1>create_atoms command<a class="headerlink" href="#create-atoms-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>create_atoms type style args keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>type = atom type (1-Ntypes) of atoms to create (offset for molecule creation)</li>
-<li>style = <em>box</em> or <em>region</em> or <em>single</em> or <em>random</em></li>
-</ul>
-<pre class="literal-block">
-<em>box</em> args = none
-  <em>region</em> args = region-ID
+
+
+<HR>
+
+<H3>create_atoms command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>create_atoms type style args keyword values ... 
+</PRE>
+<UL><LI>type = atom type (1-Ntypes) of atoms to create (offset for molecule creation) 
+
+<LI>style = <I>box</I> or <I>region</I> or <I>single</I> or <I>random</I> 
+
+<PRE>  <I>box</I> args = none
+  <I>region</I> args = region-ID
     region-ID = particles will only be created if contained in the region
-  <em>single</em> args = x y z
+  <I>single</I> args = x y z
     x,y,z = coordinates of a single particle (distance units)
-  <em>random</em> args = N seed region-ID
+  <I>random</I> args = N seed region-ID
     N = number of particles to create
     seed = random # seed (positive integer)
-    region-ID = create atoms within this region, use NULL for entire simulation box
-</pre>
-<ul class="simple">
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>mol</em> or <em>basis</em> or <em>remap</em> or <em>var</em> or <em>set</em> or <em>units</em></li>
-</ul>
-<pre class="literal-block">
-<em>mol</em> value = template-ID seed
-    template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><em>molecule</em></a> command
+    region-ID = create atoms within this region, use NULL for entire simulation box 
+</PRE>
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>mol</I> or <I>basis</I> or <I>remap</I> or <I>var</I> or <I>set</I> or <I>units</I> 
+
+<PRE>  <I>mol</I> value = template-ID seed
+    template-ID = ID of molecule template specified in a separate <A HREF = "molecule.html">molecule</A> command
     seed = random # seed (positive integer)
-  <em>basis</em> values = M itype
+  <I>basis</I> values = M itype
     M = which basis atom
     itype = atom type (1-N) to assign to this basis atom
-  <em>remap</em> value = <em>yes</em> or <em>no</em>
-  <em>var</em> value = name = variable name to evaluate for test of atom creation
-  <em>set</em> values = dim vname
-    dim = <em>x</em> or <em>y</em> or <em>z</em>
+  <I>remap</I> value = <I>yes</I> or <I>no</I>
+  <I>var</I> value = name = variable name to evaluate for test of atom creation
+  <I>set</I> values = dim vname
+    dim = <I>x</I> or <I>y</I> or <I>z</I>
     name = name of variable to set with x,y,z atom position
-  <em>rotate</em> values = Rx Ry Rz theta
+  <I>rotate</I> values = Rx Ry Rz theta
     Rx,Ry,Rz = rotation vector for single molecule
     theta = rotation angle for single molecule (degrees)
-  <em>units</em> value = <em>lattice</em> or <em>box</em>
-    <em>lattice</em> = the geometry is defined in lattice units
-    <em>box</em> = the geometry is defined in simulation box units
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>create_atoms 1 box
+  <I>units</I> value = <I>lattice</I> or <I>box</I>
+    <I>lattice</I> = the geometry is defined in lattice units
+    <I>box</I> = the geometry is defined in simulation box units 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>create_atoms 1 box
 create_atoms 3 region regsphere basis 2 3
-create_atoms 3 single 0 0 5
-create_atoms 1 box var v set x xpos set y ypos
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command creates atoms (or molecules) on a lattice, or a single
+create_atoms 3 single 0 0 5 
+create_atoms 1 box var v set x xpos set y ypos 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This command creates atoms (or molecules) on a lattice, or a single
 atom (or molecule), or a random collection of atoms (or molecules), as
 an alternative to reading in their coordinates explicitly via a
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
 command.  A simulation box must already exist, which is typically
-created via the <a class="reference internal" href="create_box.html"><em>create_box</em></a> command.  Before using
+created via the <A HREF = "create_box.html">create_box</A> command.  Before using
 this command, a lattice must also be defined using the
-<a class="reference internal" href="lattice.html"><em>lattice</em></a> command, unless you specify the <em>single</em> style
-with units = box or the <em>random</em> style.  For the remainder of this doc
-page, a created atom or molecule is referred to as a &#8220;particle&#8221;.</p>
-<p>If created particles are individual atoms, they are assigned the
-specified atom <em>type</em>, though this can be altered via the <em>basis</em>
+<A HREF = "lattice.html">lattice</A> command, unless you specify the <I>single</I> style
+with units = box or the <I>random</I> style.  For the remainder of this doc
+page, a created atom or molecule is referred to as a "particle".
+</P>
+<P>If created particles are individual atoms, they are assigned the
+specified atom <I>type</I>, though this can be altered via the <I>basis</I>
 keyword as discussed below.  If molecules are being created, the type
 of each atom in the created molecule is specified in the file read by
-the <a class="reference internal" href="molecule.html"><em>molecule</em></a> command, and those values are added to
-the specified atom <em>type</em>.  E.g. if <em>type</em> = 2, and the file specifies
+the <A HREF = "molecule.html">molecule</A> command, and those values are added to
+the specified atom <I>type</I>.  E.g. if <I>type</I> = 2, and the file specifies
 atom types 1,2,3, then each created molecule will have atom types
-3,4,5.</p>
-<p>For the <em>box</em> style, the create_atoms command fills the entire
+3,4,5.
+</P>
+<P>For the <I>box</I> style, the create_atoms command fills the entire
 simulation box with particles on the lattice.  If your simulation box
 is periodic, you should insure its size is a multiple of the lattice
 spacings, to avoid unwanted atom overlaps at the box boundaries.  If
 your box is periodic and a multiple of the lattice spacing in a
 particular dimension, LAMMPS is careful to put exactly one particle at
-the boundary (on either side of the box), not zero or two.</p>
-<p>For the <em>region</em> style, a geometric volume is filled with particles on
+the boundary (on either side of the box), not zero or two.
+</P>
+<P>For the <I>region</I> style, a geometric volume is filled with particles on
 the lattice.  This volume what is inside the simulation box and is
-also consistent with the region volume.  See the <a class="reference internal" href="region.html"><em>region</em></a>
+also consistent with the region volume.  See the <A HREF = "region.html">region</A>
 command for details.  Note that a region can be specified so that its
-&#8220;volume&#8221; is either inside or outside a geometric boundary.  Also note
+"volume" is either inside or outside a geometric boundary.  Also note
 that if your region is the same size as a periodic simulation box (in
 some dimension), LAMMPS does not implement the same logic described
-above as for the <em>box</em> style, to insure exactly one particle at
+above as for the <I>box</I> style, to insure exactly one particle at
 periodic boundaries.  if this is what you desire, you should either
-use the <em>box</em> style, or tweak the region size to get precisely the
-particles you want.</p>
-<p>For the <em>single</em> style, a single particle is added to the system at
+use the <I>box</I> style, or tweak the region size to get precisely the
+particles you want.
+</P>
+<P>For the <I>single</I> style, a single particle is added to the system at
 the specified coordinates.  This can be useful for debugging purposes
 or to create a tiny system with a handful of particles at specified
-positions.</p>
-<p>For the <em>random</em> style, N particles are added to the system at
+positions.
+</P>
+<P>For the <I>random</I> style, N particles are added to the system at
 randomly generated coordinates, which can be useful for generating an
 amorphous system.  The particles are created one by one using the
-speficied random number <em>seed</em>, resulting in the same set of particles
+speficied random number <I>seed</I>, resulting in the same set of particles
 coordinates, independent of how many processors are being used in the
-simulation.  If the <em>region-ID</em> argument is specified as NULL, then
+simulation.  If the <I>region-ID</I> argument is specified as NULL, then
 the created particles will be anywhere in the simulation box.  If a
-<em>region-ID</em> is specified, a geometric volume is filled which is both
+<I>region-ID</I> is specified, a geometric volume is filled which is both
 inside the simulation box and is also consistent with the region
-volume.  See the <a class="reference internal" href="region.html"><em>region</em></a> command for details.  Note that
-a region can be specified so that its &#8220;volume&#8221; is either inside or
-outside a geometric boundary.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Particles generated by the <em>random</em> style will
+volume.  See the <A HREF = "region.html">region</A> command for details.  Note that
+a region can be specified so that its "volume" is either inside or
+outside a geometric boundary.
+</P>
+<P>IMPORTANT NOTE: Particles generated by the <I>random</I> style will
 typically be highly overlapped which will cause many interatomic
 potentials to compute large energies and forces.  Thus you should
-either perform an <a class="reference internal" href="minimize.html"><em>energy minimization</em></a> or run dynamics
-with <a class="reference internal" href="fix_nve_limit.html"><em>fix nve/limit</em></a> to equilibrate such a system,
-before running normal dynamics.</p>
-</div>
-<p>Note that this command adds particles to those that already exist.
+either perform an <A HREF = "minimize.html">energy minimization</A> or run dynamics
+with <A HREF = "fix_nve_limit.html">fix nve/limit</A> to equilibrate such a system,
+before running normal dynamics.
+</P>
+<P>Note that this command adds particles to those that already exist.
 This means it can be used to add particles to a system previously read
 in from a data or restart file.  Or the create_atoms command can be
 used multiple times, to add multiple sets of particles to the
 simulation.  For example, grain boundaries can be created, by
-interleaving create_atoms with <a class="reference internal" href="lattice.html"><em>lattice</em></a> commands
+interleaving create_atoms with <A HREF = "lattice.html">lattice</A> commands
 specifying different orientations.  By using the create_atoms command
-in conjunction with the <a class="reference internal" href="delete_atoms.html"><em>delete_atoms</em></a> command,
+in conjunction with the <A HREF = "delete_atoms.html">delete_atoms</A> command,
 reasonably complex geometries can be created, or a protein can be
-solvated with a surrounding box of water molecules.</p>
-<p>In all these cases, care should be taken to insure that new atoms do
+solvated with a surrounding box of water molecules.
+</P>
+<P>In all these cases, care should be taken to insure that new atoms do
 not overlap existing atoms inappropriately, especially if molecules
-are being added.  The <a class="reference internal" href="delete_atoms.html"><em>delete_atoms</em></a> command can be
-used to remove overlapping atoms or molecules.</p>
-<hr class="docutils" />
-<p>Individual atoms are inserted by this command, unless the <em>mol</em>
-keyword is used.  It specifies a <em>template-ID</em> previously defined
-using the <a class="reference internal" href="molecule.html"><em>molecule</em></a> command, which reads a file that
+are being added.  The <A HREF = "delete_atoms.html">delete_atoms</A> command can be
+used to remove overlapping atoms or molecules.
+</P>
+<HR>
+
+<P>Individual atoms are inserted by this command, unless the <I>mol</I>
+keyword is used.  It specifies a <I>template-ID</I> previously defined
+using the <A HREF = "molecule.html">molecule</A> command, which reads a file that
 defines the molecule.  The coordinates, atom types, charges, etc, as
 well as any bond/angle/etc and special neighbor information for the
 molecule can be specified in the molecule file.  See the
-<a class="reference internal" href="molecule.html"><em>molecule</em></a> command for details.  The only settings
+<A HREF = "molecule.html">molecule</A> command for details.  The only settings
 required to be in this file are the coordinates and types of atoms in
-the molecule.</p>
-<p>Using a lattice to add molecules, e.g. via the <em>box</em> or <em>region</em> or
-<em>single</em> styles, is exactly the same as adding atoms on lattice
+the molecule.
+</P>
+<P>Using a lattice to add molecules, e.g. via the <I>box</I> or <I>region</I> or
+<I>single</I> styles, is exactly the same as adding atoms on lattice
 points, except that entire molecules are added at each point, i.e. on
 the point defined by each basis atom in the unit cell as it tiles the
 simulation box or region.  This is done by placing the geometric
 center of the molecule at the lattice point, and giving the molecule a
-random orientation about the point.  The random <em>seed</em> specified with
-the <em>mol</em> keyword is used for this operation, and the random numbers
+random orientation about the point.  The random <I>seed</I> specified with
+the <I>mol</I> keyword is used for this operation, and the random numbers
 generated by each processor are different.  This means the coordinates
 of individual atoms (in the molecules) will be different when running
 on different numbers of processors, unlike when atoms are being
-created in parallel.</p>
-<p>Also note that because of the random rotations, it may be important to
+created in parallel.
+</P>
+<P>Also note that because of the random rotations, it may be important to
 use a lattice with a large enough spacing that adjacent molecules will
-not overlap, regardless of their relative orientations.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If the <a class="reference internal" href="create_box.html"><em>create_box</em></a> command is used to
+not overlap, regardless of their relative orientations.
+</P>
+<P>IMPORTANT NOTE: If the <A HREF = "create_box.html">create_box</A> command is used to
 create the simulation box, followed by the create_atoms command with
-its <em>mol</em> option for adding molecules, then you typically need to use
-the optional keywords allowed by the <a class="reference internal" href="create_box.html"><em>create_box</em></a>
+its <I>mol</I> option for adding molecules, then you typically need to use
+the optional keywords allowed by the <A HREF = "create_box.html">create_box</A>
 command for extra bonds (angles,etc) or extra special neighbors.  This
-is because by default, the <a class="reference internal" href="create_box.html"><em>create_box</em></a> command sets
-up a non-molecular system which doesn&#8217;t allow molecules to be added.</p>
-</div>
-<hr class="docutils" />
-<p>This is the meaning of the other allowed keywords.</p>
-<p>The <em>basis</em> keyword is only used when atoms (not molecules) are being
+is because by default, the <A HREF = "create_box.html">create_box</A> command sets
+up a non-molecular system which doesn't allow molecules to be added.
+</P>
+<HR>
+
+<P>This is the meaning of the other allowed keywords.
+</P>
+<P>The <I>basis</I> keyword is only used when atoms (not molecules) are being
 created.  It specifies an atom type that will be assigned to specific
-basis atoms as they are created.  See the <a class="reference internal" href="lattice.html"><em>lattice</em></a>
+basis atoms as they are created.  See the <A HREF = "lattice.html">lattice</A>
 command for specifics on how basis atoms are defined for the unit cell
 of the lattice.  By default, all created atoms are assigned the
-argument <em>type</em> as their atom type.</p>
-<p>The <em>remap</em> keyword only applies to the <em>single</em> style.  If it is set
-to <em>yes</em>, then if the specified position is outside the simulation
+argument <I>type</I> as their atom type.
+</P>
+<P>The <I>remap</I> keyword only applies to the <I>single</I> style.  If it is set
+to <I>yes</I>, then if the specified position is outside the simulation
 box, it will mapped back into the box, assuming the relevant
-dimensions are periodic.  If it is set to <em>no</em>, no remapping is done
-and no particle is created if its position is outside the box.</p>
-<p>The <em>var</em> and <em>set</em> keywords can be used to provide a criterion for
+dimensions are periodic.  If it is set to <I>no</I>, no remapping is done
+and no particle is created if its position is outside the box.
+</P>
+<P>The <I>var</I> and <I>set</I> keywords can be used to provide a criterion for
 accepting or rejecting the addition of an individual atom, based on
-its coordinates.  The <em>vname</em> specified for the <em>var</em> keyword is the
-name of an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> which should evaluate
+its coordinates.  The <I>vname</I> specified for the <I>var</I> keyword is the
+name of an <A HREF = "variable.html">equal-style variable</A> which should evaluate
 to a zero or non-zero value based on one or two or three variables
 which will store the x, y, or z coordinates of an atom (one variable
-per coordinate).  These other variables must be <a class="reference internal" href="variable.html"><em>equal-style variables</em></a> defined in the input script, but their
-formula can by anything.  The <em>set</em> keyword is used to identify the
+per coordinate).  These other variables must be <A HREF = "variable.html">equal-style
+variables</A> defined in the input script, but their
+formula can by anything.  The <I>set</I> keyword is used to identify the
 names of these other variables, one variable for the x-coordinate of a
-created atom, one for y, and one for z.</p>
-<p>When an atom is created, its x, y, or z coordinates override the
-formula for any <em>set</em> variable that is defined.  The <em>var</em> variable is
+created atom, one for y, and one for z.
+</P>
+<P>When an atom is created, its x, y, or z coordinates override the
+formula for any <I>set</I> variable that is defined.  The <I>var</I> variable is
 then evaluated.  If the returned value is 0.0, the atom is not
 created.  If it is non-zero, the atom is created.  After all atoms are
-created, the formulas defined for all of the <em>set</em> variables are
-restored to their original strings.</p>
-<p>As an example, these commands can be used in a 2d simulation, to
-create a sinusoidal surface.  Note that the surface is &#8220;rough&#8221; due to
-individual lattice points being &#8220;above&#8221; or &#8220;below&#8221; the mathematical
+created, the formulas defined for all of the <I>set</I> variables are
+restored to their original strings.
+</P>
+<P>As an example, these commands can be used in a 2d simulation, to
+create a sinusoidal surface.  Note that the surface is "rough" due to
+individual lattice points being "above" or "below" the mathematical
 expression for the sinusoidal curve.  If a finer lattice were used,
-the sinusoid would appear to be &#8220;smoother&#8221;.  Also note the use of the
-&#8220;xlat&#8221; and &#8220;ylat&#8221; <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> keywords which
+the sinusoid would appear to be "smoother".  Also note the use of the
+"xlat" and "ylat" <A HREF = "thermo_style.html">thermo_style</A> keywords which
 converts lattice spacings to distance.  Click on the image for a
-larger version.</p>
-<div class="highlight-python"><div class="highlight"><pre>variable        x equal 100
+larger version.
+</P>
+<PRE>variable        x equal 100
 variable        y equal 25
-lattice              hex 0.8442
-region               box block 0 $x 0 $y -0.5 0.5
-create_box   1 box
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>variable        xx equal 0.0
+lattice		hex 0.8442
+region		box block 0 $x 0 $y -0.5 0.5
+create_box	1 box 
+</PRE>
+<PRE>variable        xx equal 0.0
 variable        yy equal 0.0
-variable        v equal &quot;(0.2*v_y*ylat * cos(v_xx/xlat * 2.0*PI*4.0/v_x) + 0.5*v_y*ylat - v_yy) &gt; 0.0&quot;
-create_atoms 1 box var v set x xx set y yy
-</pre></div>
-</div>
-<a data-lightbox="group-default"
-                   href="_images/sinusoid.jpg"
-                   class=""
-                   title=""
-                   data-title=""
-                   ><img src="_images/sinusoid.jpg"
-                    class="align-center"
-                    width="25%"
-                    height="auto"
-                    alt=""/>
-                    </a><p>The <em>rotate</em> keyword can be used with the <em>single</em> style, when adding
+variable        v equal "(0.2*v_y*ylat * cos(v_xx/xlat * 2.0*PI*4.0/v_x) + 0.5*v_y*ylat - v_yy) > 0.0"
+create_atoms	1 box var v set x xx set y yy 
+</PRE>
+<CENTER><A HREF = "JPG/sinusoid.jpg"><IMG SRC = "JPG/sinusoid_small.jpg"></A>
+</CENTER>
+<P>The <I>rotate</I> keyword can be used with the <I>single</I> style, when adding
 a single molecule to specify the orientation at which the molecule is
 inserted.  The axis of rotation is determined by the rotation vector
 (Rx,Ry,Rz) that goes through the insertion point.  The specified
-<em>theta</em> determines the angle of rotation around that axis.  Note that
+<I>theta</I> determines the angle of rotation around that axis.  Note that
 the direction of rotation for the atoms around the rotation axis is
-consistent with the right-hand rule: if your right-hand&#8217;s thumb points
-along <em>R</em>, then your fingers wrap around the axis in the direction of
-rotation.</p>
-<p>The <em>units</em> keyword determines the meaning of the distance units used
-to specify the coordinates of the one particle created by the <em>single</em>
-style.  A <em>box</em> value selects standard distance units as defined by
-the <a class="reference internal" href="units.html"><em>units</em></a> command, e.g. Angstroms for units = real or
-metal.  A <em>lattice</em> value means the distance units are in lattice
-spacings.</p>
-<hr class="docutils" />
-<p>Atom IDs are assigned to created atoms in the following way.  The
+consistent with the right-hand rule: if your right-hand's thumb points
+along <I>R</I>, then your fingers wrap around the axis in the direction of
+rotation.
+</P>
+<P>The <I>units</I> keyword determines the meaning of the distance units used
+to specify the coordinates of the one particle created by the <I>single</I>
+style.  A <I>box</I> value selects standard distance units as defined by
+the <A HREF = "units.html">units</A> command, e.g. Angstroms for units = real or
+metal.  A <I>lattice</I> value means the distance units are in lattice
+spacings.
+</P>
+<HR>
+
+<P>Atom IDs are assigned to created atoms in the following way.  The
 collection of created atoms are assigned consecutive IDs that start
 immediately following the largest atom ID existing before the
 create_atoms command was invoked.  When a simulation is performed on
 different numbers of processors, there is no guarantee a particular
 created atom will be assigned the same ID.  If molecules are being
 created, molecule IDs are assigned to created molecules in a similar
-fashion.</p>
-<p>Aside from their ID, atom type, and xyz position, other properties of
+fashion.
+</P>
+<P>Aside from their ID, atom type, and xyz position, other properties of
 created atoms are set to default values, depending on which quantities
-are defined by the chosen <a class="reference internal" href="atom_style.html"><em>atom style</em></a>.  See the <a class="reference internal" href="atom_style.html"><em>atom style</em></a> command for more details.  See the
-<a class="reference internal" href="set.html"><em>set</em></a> and <a class="reference internal" href="velocity.html"><em>velocity</em></a> commands for info on how
-to change these values.</p>
-<ul class="simple">
-<li>charge = 0.0</li>
-<li>dipole moment magnitude = 0.0</li>
-<li>diameter = 1.0</li>
-<li>shape = 0.0 0.0 0.0</li>
-<li>density = 1.0</li>
-<li>volume = 1.0</li>
-<li>velocity = 0.0 0.0 0.0</li>
-<li>angular velocity = 0.0 0.0 0.0</li>
-<li>angular momentum = 0.0 0.0 0.0</li>
-<li>quaternion = (1,0,0,0)</li>
-<li>bonds, angles, dihedrals, impropers = none</li>
-</ul>
-<p>If molecules are being created, these defaults can be overridden by
-values specified in the file read by the <a class="reference internal" href="molecule.html"><em>molecule</em></a>
+are defined by the chosen <A HREF = "atom_style.html">atom style</A>.  See the <A HREF = "atom_style.html">atom
+style</A> command for more details.  See the
+<A HREF = "set.html">set</A> and <A HREF = "velocity.html">velocity</A> commands for info on how
+to change these values.
+</P>
+<UL><LI>charge = 0.0
+<LI>dipole moment magnitude = 0.0
+<LI>diameter = 1.0
+<LI>shape = 0.0 0.0 0.0
+<LI>density = 1.0
+<LI>volume = 1.0
+<LI>velocity = 0.0 0.0 0.0
+<LI>angular velocity = 0.0 0.0 0.0
+<LI>angular momentum = 0.0 0.0 0.0
+<LI>quaternion = (1,0,0,0)
+<LI>bonds, angles, dihedrals, impropers = none 
+</UL>
+<P>If molecules are being created, these defaults can be overridden by
+values specified in the file read by the <A HREF = "molecule.html">molecule</A>
 command.  E.g. the file typically defines bonds (angles,etc) between
-atoms in the molecule, and can optionally define charges on each atom.</p>
-<p>Note that the <em>sphere</em> atom style sets the default particle diameter
+atoms in the molecule, and can optionally define charges on each atom.
+</P>
+<P>Note that the <I>sphere</I> atom style sets the default particle diameter
 to 1.0 as well as the density.  This means the mass for the particle
-is not 1.0, but is PI/6 * diameter^3 = 0.5236.</p>
-<p>Note that the <em>ellipsoid</em> atom style sets the default particle shape
+is not 1.0, but is PI/6 * diameter^3 = 0.5236.
+</P>
+<P>Note that the <I>ellipsoid</I> atom style sets the default particle shape
 to (0.0 0.0 0.0) and the density to 1.0 which means it is a point
-particle, not an ellipsoid, and has a mass of 1.0.</p>
-<p>Note that the <em>peri</em> style sets the default volume and density to 1.0
-and thus also set the mass for the particle to 1.0.</p>
-<p>The <a class="reference internal" href="set.html"><em>set</em></a> command can be used to override many of these
-default settings.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>An <a class="reference internal" href="atom_style.html"><em>atom_style</em></a> must be previously defined to use this
-command.</p>
-<p>A rotation vector specified for a single molecule must be in
-the z-direction for a 2d model.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="lattice.html"><em>lattice</em></a>, <a class="reference internal" href="region.html"><em>region</em></a>, <a class="reference internal" href="create_box.html"><em>create_box</em></a>,
-<a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The default for the <em>basis</em> keyword is that all created atoms are
-assigned the argument <em>type</em> as their atom type (when single atoms are
-being created).  The other defaults are <em>remap</em> = no, <em>rotate</em> =
-random, and <em>units</em> = lattice.</p>
-</div>
-</div>
+particle, not an ellipsoid, and has a mass of 1.0.
+</P>
+<P>Note that the <I>peri</I> style sets the default volume and density to 1.0
+and thus also set the mass for the particle to 1.0.
+</P>
+<P>The <A HREF = "set.html">set</A> command can be used to override many of these
+default settings.
+</P>
+<HR>
 
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+<P><B>Restrictions:</B>
+</P>
+<P>An <A HREF = "atom_style.html">atom_style</A> must be previously defined to use this
+command.
+</P>
+<P>A rotation vector specified for a single molecule must be in
+the z-direction for a 2d model.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "lattice.html">lattice</A>, <A HREF = "region.html">region</A>, <A HREF = "create_box.html">create_box</A>,
+<A HREF = "read_data.html">read_data</A>, <A HREF = "read_restart.html">read_restart</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The default for the <I>basis</I> keyword is that all created atoms are
+assigned the argument <I>type</I> as their atom type (when single atoms are
+being created).  The other defaults are <I>remap</I> = no, <I>rotate</I> =
+random, and <I>units</I> = lattice.
+</P>
+</HTML>
diff --git a/doc/create_bonds.html b/doc/create_bonds.html
index 3a5ce672b6..13267df97f 100644
--- a/doc/create_bonds.html
+++ b/doc/create_bonds.html
@@ -1,293 +1,114 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-            
-  <div class="section" id="create-bonds-command">
-<span id="index-0"></span><h1>create_bonds command<a class="headerlink" href="#create-bonds-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>create_bonds group-ID group2-ID btype rmin rmax
-</pre></div>
-</div>
-<ul class="simple">
-<li>group-ID = ID of first group</li>
-<li>group2-ID = ID of second group, bonds will be between atoms in the 2 groups</li>
-<li>btype = bond type of created bonds</li>
-<li>rmin = minimum distance between pair of atoms to bond together</li>
-<li>rmax = minimum distance between pair of atoms to bond together</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>create_bonds all all 1 1.0 1.2
-create_bonds surf solvent 3 2.0 2.4
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Create bonds between pairs of atoms that meet specified distance
+
+
+<HR>
+
+<H3>create_bonds command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>create_bonds group-ID group2-ID btype rmin rmax 
+</PRE>
+<UL><LI>group-ID = ID of first group
+<LI>group2-ID = ID of second group, bonds will be between atoms in the 2 groups
+<LI>btype = bond type of created bonds
+<LI>rmin = minimum distance between pair of atoms to bond together
+<LI>rmax = minimum distance between pair of atoms to bond together 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>create_bonds all all 1 1.0 1.2
+create_bonds surf solvent 3 2.0 2.4 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Create bonds between pairs of atoms that meet specified distance
 criteria.  The bond interactions can then be computed during a
 simulation by the bond potential defined by the
-<a class="reference internal" href="bond_style.html"><em>bond_style</em></a> and <a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>
+<A HREF = "bond_style.html">bond_style</A> and <A HREF = "bond_coeff.html">bond_coeff</A>
 commands.  This command is useful for adding bonds to a system,
 e.g. between nearest neighbors in a lattice of atoms, without having
 to enumerate all the bonds in the data file read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command.</p>
-<p>Note that the flexibility of this command is limited.  It can be used
+<A HREF = "read_data.html">read_data</A> command.
+</P>
+<P>Note that the flexibility of this command is limited.  It can be used
 several times to create different types of bond at different
 distances.  But it cannot typically create all the bonds that would
 normally be defined in a complex system of molecules.  Also note that
 this command does not add any 3-body or 4-body interactions which,
 depending on your model, may be induced by added bonds,
-e.g. <a class="reference internal" href="angle_style.html"><em>angle</em></a>, <a class="reference internal" href="dihedral_style.html"><em>dihedral</em></a>, or
-<a class="reference internal" href="improper_style.html"><em>improper</em></a> interactions.</p>
-<p>All created bonds will be between pairs of atoms I,J where I is in one
+e.g. <A HREF = "angle_style.html">angle</A>, <A HREF = "dihedral_style.html">dihedral</A>, or
+<A HREF = "improper_style.html">improper</A> interactions.
+</P>
+<P>All created bonds will be between pairs of atoms I,J where I is in one
 of the two specified groups, and J is in the other.  The two groups
-can be the same, e.g. group &#8220;all&#8221;.  The created bonds will be of bond
-type <em>btype</em>, where <em>btype</em> must be a value between 1 and the number
-of bond types defined.  This maximum value is set by the &#8220;bond types&#8221;
+can be the same, e.g. group "all".  The created bonds will be of bond
+type <I>btype</I>, where <I>btype</I> must be a value between 1 and the number
+of bond types defined.  This maximum value is set by the "bond types"
 field in the header of the data file read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command, or via the optional &#8220;bond/types&#8221;
-argument of the <a class="reference internal" href="create_box.html"><em>create_box</em></a> command.</p>
-<p>For a bond to be created, an I,J pair of atoms must be a distance D
-apart such that <em>rmin</em> &lt;= D &lt;= <em>rmax</em>.</p>
-<p>The following settings must have been made in an input
-script before this command is used:</p>
-<ul class="simple">
-<li>special_bonds weight for 1-2 interactions must be 0.0</li>
-<li>a <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> must be defined</li>
-<li>no <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> defined</li>
-<li>minimum <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> cutoff + <a class="reference internal" href="neighbor.html"><em>neighbor</em></a> skin &gt;= <em>rmax</em></li>
-</ul>
-<p>These settings are required so that a neighbor list can be created to
+<A HREF = "read_data.html">read_data</A> command, or via the optional "bond/types"
+argument of the <A HREF = "create_box.html">create_box</A> command.
+</P>
+<P>For a bond to be created, an I,J pair of atoms must be a distance D
+apart such that <I>rmin</I> <= D <= <I>rmax</I>.
+</P>
+<P>The following settings must have been made in an input
+script before this command is used:
+</P>
+<UL><LI>special_bonds weight for 1-2 interactions must be 0.0
+<LI>a <A HREF = "pair_style.html">pair_style</A> must be defined
+<LI>no <A HREF = "kspace_style.html">kspace_style</A> defined
+<LI>minimum <A HREF = "pair_style.html">pair_style</A> cutoff + <A HREF = "neighbor.html">neighbor</A> skin >= <I>rmax</I> 
+</UL>
+<P>These settings are required so that a neighbor list can be created to
 search for nearby atoms.  Pairs of atoms that are already bonded
 cannot appear in the neighbor list, to avoid creation of duplicate
 bonds.  The neighbor list for all atom type pairs must also extend to
-a distance that encompasses the <em>rmax</em> for new bonds to create.</p>
-<p>An additional requirement is that your system must be ready to perform
+a distance that encompasses the <I>rmax</I> for new bonds to create.
+</P>
+<P>An additional requirement is that your system must be ready to perform
 a simulation.  This means, for example, that all
-<a class="reference internal" href="pair_style.html"><em>pair_style</em></a> coefficients be set via the
-<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command.  A <a class="reference internal" href="bond_style.html"><em>bond_style</em></a>
+<A HREF = "pair_style.html">pair_style</A> coefficients be set via the
+<A HREF = "pair_coeff.html">pair_coeff</A> command.  A <A HREF = "bond_style.html">bond_style</A>
 command and all bond coefficients must also be set, even if no bonds
 exist before this command is invoked.  This is because the building of
 neighbor list requires initialization and setup of a simulation,
-similar to what a <a class="reference internal" href="run.html"><em>run</em></a> command would require.</p>
-<p>Note that you can change any of these settings after this command
+similar to what a <A HREF = "run.html">run</A> command would require.
+</P>
+<P>Note that you can change any of these settings after this command
 executes, e.g. if you wish to use long-range Coulombic interactions
-via the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command for your subsequent
-simulation.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If the system has no bonds to begin with, or if more
+via the <A HREF = "kspace_style.html">kspace_style</A> command for your subsequent
+simulation.
+</P>
+<P>IMPORTANT NOTE: If the system has no bonds to begin with, or if more
 bonds per atom are being added than currently exist, then you must
 insure that the number of bond types and the maximum number of bonds
 per atom are set to large enough values.  Otherwise an error may occur
 when too many bonds are added to an atom.  If the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command is used to define the system, these
-2 parameters can be set via the &#8220;bond types&#8221; and &#8220;extra bond per atom&#8221;
+<A HREF = "read_data.html">read_data</A> command is used to define the system, these
+2 parameters can be set via the "bond types" and "extra bond per atom"
 fields in the header section of the data file.  If the
-<a class="reference internal" href="create_box.html"><em>create_box</em></a> command is used to define the system,
-these 2 parameters can be set via its optional &#8220;bond/types&#8221; and
-&#8220;extra/bond/per/atom&#8221; arguments.  See the doc pages for the 2 commands
-for details.</p>
-</div>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command cannot be used with molecular systems defined using
-molecule template files via the <a class="reference internal" href="molecule.html"><em>molecule</em></a> and
-<a class="reference internal" href="atom_style.html"><em>atom_style template</em></a> commands.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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\ No newline at end of file
+<A HREF = "create_box.html">create_box</A> command is used to define the system,
+these 2 parameters can be set via its optional "bond/types" and
+"extra/bond/per/atom" arguments.  See the doc pages for the 2 commands
+for details.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This command cannot be used with molecular systems defined using
+molecule template files via the <A HREF = "molecule.html">molecule</A> and
+<A HREF = "atom_style.html">atom_style template</A> commands.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "create_atoms.html">create_atoms</A>, <A HREF = "delete_bonds.html">delete_bonds</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/create_box.html b/doc/create_box.html
index 21958fb993..85be5f5f61 100644
--- a/doc/create_box.html
+++ b/doc/create_box.html
@@ -1,185 +1,74 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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-            
-  <div class="section" id="create-box-command">
-<span id="index-0"></span><h1>create_box command<a class="headerlink" href="#create-box-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>create_box N region-ID keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>N = # of atom types to use in this simulation</li>
-<li>region-ID = ID of region to use as simulation domain</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>bond/types</em> or <em>angle/types</em> or <em>dihedral/types</em> or <em>improper/types</em> or <em>extra/bond/per/atom</em> or <em>extra/angle/per/atom</em> or <em>extra/dihedral/per/atom</em> or <em>extra/improper/per/atom</em></li>
-</ul>
-<pre class="literal-block">
-<em>bond/types</em> value = # of bond types
-  <em>angle/types</em> value = # of angle types
-  <em>dihedral/types</em> value = # of dihedral types
-  <em>improper/types</em> value = # of improper types
-  <em>extra/bond/per/atom</em> value = # of bonds per atom
-  <em>extra/angle/per/atom</em> value = # of angles per atom
-  <em>extra/dihedral/per/atom</em> value = # of dihedrals per atom
-  <em>extra/improper/per/atom</em> value = # of impropers per atom
-  <em>extra/special/per/atom</em> value = # of special neighbors per atom
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>create_box 2 mybox
-create_box 2 mybox bond/types 2 extra/bond/per/atom 1
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command creates a simulation box based on the specified region.
-Thus a <a class="reference internal" href="region.html"><em>region</em></a> command must first be used to define a
+
+
+<HR>
+
+<H3>create_box command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>create_box N region-ID keyword value ... 
+</PRE>
+<UL><LI>N = # of atom types to use in this simulation 
+
+<LI>region-ID = ID of region to use as simulation domain 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>bond/types</I> or <I>angle/types</I> or <I>dihedral/types</I> or <I>improper/types</I> or <I>extra/bond/per/atom</I> or <I>extra/angle/per/atom</I> or <I>extra/dihedral/per/atom</I> or <I>extra/improper/per/atom</I> 
+
+<PRE>  <I>bond/types</I> value = # of bond types
+  <I>angle/types</I> value = # of angle types
+  <I>dihedral/types</I> value = # of dihedral types
+  <I>improper/types</I> value = # of improper types
+  <I>extra/bond/per/atom</I> value = # of bonds per atom
+  <I>extra/angle/per/atom</I> value = # of angles per atom
+  <I>extra/dihedral/per/atom</I> value = # of dihedrals per atom
+  <I>extra/improper/per/atom</I> value = # of impropers per atom
+  <I>extra/special/per/atom</I> value = # of special neighbors per atom 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>create_box 2 mybox
+create_box 2 mybox bond/types 2 extra/bond/per/atom 1 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This command creates a simulation box based on the specified region.
+Thus a <A HREF = "region.html">region</A> command must first be used to define a
 geometric domain.  It also partitions the simulation box into a
 regular 3d grid of rectangular bricks, one per processor, based on the
 number of processors being used and the settings of the
-<a class="reference internal" href="processors.html"><em>processors</em></a> command.  The partitioning can later be
-changed by the <a class="reference internal" href="balance.html"><em>balance</em></a> or <a class="reference internal" href="fix_balance.html"><em>fix balance</em></a> commands.</p>
-<p>The argument N is the number of atom types that will be used in the
-simulation.</p>
-<p>If the region is not of style <em>prism</em>, then LAMMPS encloses the region
+<A HREF = "processors.html">processors</A> command.  The partitioning can later be
+changed by the <A HREF = "balance.html">balance</A> or <A HREF = "fix_balance.html">fix
+balance</A> commands.
+</P>
+<P>The argument N is the number of atom types that will be used in the
+simulation.
+</P>
+<P>If the region is not of style <I>prism</I>, then LAMMPS encloses the region
 (block, sphere, etc) with an axis-aligned orthogonal bounding box
-which becomes the simulation domain.</p>
-<p>If the region is of style <em>prism</em>, LAMMPS creates a non-orthogonal
+which becomes the simulation domain.
+</P>
+<P>If the region is of style <I>prism</I>, LAMMPS creates a non-orthogonal
 simulation domain shaped as a parallelepiped with triclinic symmetry.
-As defined by the <a class="reference internal" href="region.html"><em>region prism</em></a> command, the
-parallelepiped has its &#8220;origin&#8221; at (xlo,ylo,zlo) and is defined by 3
+As defined by the <A HREF = "region.html">region prism</A> command, the
+parallelepiped has its "origin" at (xlo,ylo,zlo) and is defined by 3
 edge vectors starting from the origin given by A = (xhi-xlo,0,0); B =
-(xy,yhi-ylo,0); C = (xz,yz,zhi-zlo).  <em>Xy,xz,yz</em> can be 0.0 or
-positive or negative values and are called &#8220;tilt factors&#8221; because they
+(xy,yhi-ylo,0); C = (xz,yz,zhi-zlo).  <I>Xy,xz,yz</I> can be 0.0 or
+positive or negative values and are called "tilt factors" because they
 are the amount of displacement applied to faces of an originally
-orthogonal box to transform it into the parallelipiped.</p>
-<p>By default, a <em>prism</em> region used with the create_box command must
+orthogonal box to transform it into the parallelipiped.
+</P>
+<P>By default, a <I>prism</I> region used with the create_box command must
 have tilt factors (xy,xz,yz) that do not skew the box more than half
 the distance of the parallel box length.  For example, if xlo = 2 and
 xhi = 12, then the x box length is 10 and the xy tilt factor must be
@@ -188,140 +77,86 @@ between -5 and 5.  Similarly, both xz and yz must be between
 since if the maximum tilt factor is 5 (as in this example), then
 configurations with tilt = ..., -15, -5, 5, 15, 25, ... are all
 geometrically equivalent.  If you wish to define a box with tilt
-factors that exceed these limits, you can use the <a class="reference internal" href="box.html"><em>box tilt</em></a>
-command, with a setting of <em>large</em>; a setting of <em>small</em> is the
-default.</p>
-<p>See <a class="reference internal" href="Section_howto.html#howto-12"><span>Section_howto 12</span></a> of the doc pages
+factors that exceed these limits, you can use the <A HREF = "box.html">box tilt</A>
+command, with a setting of <I>large</I>; a setting of <I>small</I> is the
+default.
+</P>
+<P>See <A HREF = "Section_howto.html#howto_12">Section_howto 12</A> of the doc pages
 for a geometric description of triclinic boxes, as defined by LAMMPS,
 and how to transform these parameters to and from other commonly used
-triclinic representations.</p>
-<p>When a prism region is used, the simulation domain should normally be
+triclinic representations.
+</P>
+<P>When a prism region is used, the simulation domain should normally be
 periodic in the dimension that the tilt is applied to, which is given
 by the second dimension of the tilt factor (e.g. y for xy tilt).  This
 is so that pairs of atoms interacting across that boundary will have
 one of them shifted by the tilt factor.  Periodicity is set by the
-<a class="reference internal" href="boundary.html"><em>boundary</em></a> command.  For example, if the xy tilt factor
+<A HREF = "boundary.html">boundary</A> command.  For example, if the xy tilt factor
 is non-zero, then the y dimension should be periodic.  Similarly, the
 z dimension should be periodic if xz or yz is non-zero.  LAMMPS does
 not require this periodicity, but you may lose atoms if this is not
-the case.</p>
-<p>Also note that if your simulation will tilt the box, e.g. via the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> command, the simulation box must be setup to
+the case.
+</P>
+<P>Also note that if your simulation will tilt the box, e.g. via the <A HREF = "fix_deform.html">fix
+deform</A> command, the simulation box must be setup to
 be triclinic, even if the tilt factors are initially 0.0.  You can
 also change an orthogonal box to a triclinic box or vice versa by
-using the <a class="reference internal" href="change_box.html"><em>change box</em></a> command with its <em>ortho</em> and
-<em>triclinic</em> options.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If the system is non-periodic (in a dimension), then
+using the <A HREF = "change_box.html">change box</A> command with its <I>ortho</I> and
+<I>triclinic</I> options.
+</P>
+<P>IMPORTANT NOTE: If the system is non-periodic (in a dimension), then
 you should not make the lo/hi box dimensions (as defined in your
-<a class="reference internal" href="region.html"><em>region</em></a> command) radically smaller/larger than the extent
+<A HREF = "region.html">region</A> command) radically smaller/larger than the extent
 of the atoms you eventually plan to create, e.g. via the
-<a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command.  For example, if your atoms
+<A HREF = "create_atoms.html">create_atoms</A> command.  For example, if your atoms
 extend from 0 to 50, you should not specify the box bounds as -10000
 and 10000. This is because as described above, LAMMPS uses the
 specified box size to layout the 3d grid of processors.  A huge
 (mostly empty) box will be sub-optimal for performance when using
-&#8220;fixed&#8221; boundary conditions (see the <a class="reference internal" href="boundary.html"><em>boundary</em></a>
-command).  When using &#8220;shrink-wrap&#8221; boundary conditions (see the
-<a class="reference internal" href="boundary.html"><em>boundary</em></a> command), a huge (mostly empty) box may cause
+"fixed" boundary conditions (see the <A HREF = "boundary.html">boundary</A>
+command).  When using "shrink-wrap" boundary conditions (see the
+<A HREF = "boundary.html">boundary</A> command), a huge (mostly empty) box may cause
 a parallel simulation to lose atoms the first time that LAMMPS
-shrink-wraps the box around the atoms.</p>
-</div>
-<hr class="docutils" />
-<p>The optional keywords can be used to create a system that allows for
+shrink-wraps the box around the atoms.
+</P>
+<HR>
+
+<P>The optional keywords can be used to create a system that allows for
 bond (angle, dihedral, improper) interactions, or for molecules with
 special 1-2,1-3,1-4 neighbors to be added later.  These optional
 keywords serve the same purpose as the analogous keywords that can be
 used in a data file which are recognized by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command when it sets up a system.</p>
-<p>Note that if these keywords are not used, then the create_box command
+<A HREF = "read_data.html">read_data</A> command when it sets up a system.
+</P>
+<P>Note that if these keywords are not used, then the create_box command
 creates an atomic (non-molecular) simulation that does not allow bonds
-between pairs of atoms to be defined, or a <a class="reference internal" href="bond_style.html"><em>bond potential</em></a> to be specified, or for molecules with
+between pairs of atoms to be defined, or a <A HREF = "bond_style.html">bond
+potential</A> to be specified, or for molecules with
 special neighbors to be added to the system by commands such as
-<a class="reference internal" href="create_atoms.html"><em>create_atoms mol</em></a>, <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a>
-or <a class="reference internal" href="fix_pour.html"><em>fix pour</em></a>.</p>
-<p>As an example, see the examples/deposit/in.deposit.molecule script,
+<A HREF = "create_atoms.html">create_atoms mol</A>, <A HREF = "fix_deposit.html">fix deposit</A>
+or <A HREF = "fix_pour.html">fix pour</A>.
+</P>
+<P>As an example, see the examples/deposit/in.deposit.molecule script,
 which deposits molecules onto a substrate.  Initially there are no
-molecules in the system, but they are added later by the <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a> command.  The create_box command in the
+molecules in the system, but they are added later by the <A HREF = "fix_deposit.html">fix
+deposit</A> command.  The create_box command in the
 script uses the bond/types and extra/bond/per/atom keywords to allow
 this.  If the added molecule contained more than 1 special bond
 (allowed by default), an extra/special/per/atom keyword would also
-need to be specified.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>An <a class="reference internal" href="atom_style.html"><em>atom_style</em></a> and <a class="reference internal" href="region.html"><em>region</em></a> must have
-been previously defined to use this command.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>,
-<a class="reference internal" href="region.html"><em>region</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+need to be specified.
+</P>
+<HR>
 
-
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-          </div>
-          <footer>
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\ No newline at end of file
+<P><B>Restrictions:</B>
+</P>
+<P>An <A HREF = "atom_style.html">atom_style</A> and <A HREF = "region.html">region</A> must have
+been previously defined to use this command.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "read_data.html">read_data</A>, <A HREF = "create_atoms.html">create_atoms</A>,
+<A HREF = "region.html">region</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/delete_atoms.html b/doc/delete_atoms.html
index 193b87af16..c0dc0590d8 100644
--- a/doc/delete_atoms.html
+++ b/doc/delete_atoms.html
@@ -1,329 +1,154 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="delete-atoms-command">
-<span id="index-0"></span><h1>delete_atoms command<a class="headerlink" href="#delete-atoms-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>delete_atoms style args keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>group</em> or <em>region</em> or <em>overlap</em> or <em>porosity</em></li>
-</ul>
-<pre class="literal-block">
-<em>group</em> args = group-ID
-  <em>region</em> args = region-ID
-  <em>overlap</em> args = cutoff group1-ID group2-ID
+
+
+<HR>
+
+<H3>delete_atoms command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>delete_atoms style args keyword value ... 
+</PRE>
+<UL><LI>style = <I>group</I> or <I>region</I> or <I>overlap</I> or <I>porosity</I> 
+
+<PRE>  <I>group</I> args = group-ID
+  <I>region</I> args = region-ID
+  <I>overlap</I> args = cutoff group1-ID group2-ID
     cutoff = delete one atom from pairs of atoms within the cutoff (distance units)
     group1-ID = one atom in pair must be in this group
     group2-ID = other atom in pair must be in this group
-  <em>porosity</em> args = region-ID fraction seed
+  <I>porosity</I> args = region-ID fraction seed
     region-ID = region within which to perform deletions
     fraction = delete this fraction of atoms
-    seed = random number seed (positive integer)
-</pre>
-<ul class="simple">
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>compress</em> or <em>bond</em> or <em>mol</em></li>
-</ul>
-<pre class="literal-block">
-<em>compress</em> value = <em>no</em> or <em>yes</em>
-  <em>bond</em> value = <em>no</em> or <em>yes</em>
-  <em>mol</em> value = <em>no</em> or <em>yes</em>
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>delete_atoms group edge
+    seed = random number seed (positive integer) 
+</PRE>
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>compress</I> or <I>bond</I> or <I>mol</I> 
+
+<PRE>  <I>compress</I> value = <I>no</I> or <I>yes</I>
+  <I>bond</I> value = <I>no</I> or <I>yes</I>
+  <I>mol</I> value = <I>no</I> or <I>yes</I> 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>delete_atoms group edge
 delete_atoms region sphere compress no
 delete_atoms overlap 0.3 all all
 delete_atoms overlap 0.5 solvent colloid
-delete_atoms porosity cube 0.1 482793 bond yes
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Delete the specified atoms.  This command can be used to carve out
+delete_atoms porosity cube 0.1 482793 bond yes 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Delete the specified atoms.  This command can be used to carve out
 voids from a block of material or to delete created atoms that are too
-close to each other (e.g. at a grain boundary).</p>
-<p>For style <em>group</em>, all atoms belonging to the group are deleted.</p>
-<p>For style <em>region</em>, all atoms in the region volume are deleted.
+close to each other (e.g. at a grain boundary).
+</P>
+<P>For style <I>group</I>, all atoms belonging to the group are deleted.
+</P>
+<P>For style <I>region</I>, all atoms in the region volume are deleted.
 Additional atoms can be deleted if they are in a molecule for which
-one or more atoms were deleted within the region; see the <em>mol</em>
-keyword discussion below.</p>
-<p>For style <em>overlap</em> pairs of atoms whose distance of separation is
+one or more atoms were deleted within the region; see the <I>mol</I>
+keyword discussion below.
+</P>
+<P>For style <I>overlap</I> pairs of atoms whose distance of separation is
 within the specified cutoff distance are searched for, and one of the
 2 atoms is deleted.  Only pairs where one of the two atoms is in the
 first group specified and the other atom is in the second group are
 considered.  The atom that is in the first group is the one that is
-deleted.</p>
-<p>Note that it is OK for the two group IDs to be the same (e.g. group
-<em>all</em>), or for some atoms to be members of both groups.  In these
+deleted.
+</P>
+<P>Note that it is OK for the two group IDs to be the same (e.g. group
+<I>all</I>), or for some atoms to be members of both groups.  In these
 cases, either atom in the pair may be deleted.  Also note that if
 there are atoms which are members of both groups, the only guarantee
 is that at the end of the deletion operation, enough deletions will
 have occurred that no atom pairs within the cutoff will remain
 (subject to the group restriction).  There is no guarantee that the
 minimum number of atoms will be deleted, or that the same atoms will
-be deleted when running on different numbers of processors.</p>
-<p>For style <em>porosity</em> a specified <em>fraction</em> of atoms are deleted
+be deleted when running on different numbers of processors.
+</P>
+<P>For style <I>porosity</I> a specified <I>fraction</I> of atoms are deleted
 within the specified region.  For example, if fraction is 0.1, then
 10% of the atoms will be deleted.  The atoms to delete are chosen
 randomly.  There is no guarantee that the exact fraction of atoms will
 be deleted, or that the same atoms will be deleted when running on
-different numbers of processors.</p>
-<p>If the <em>compress</em> keyword is set to <em>yes</em>, then after atoms are
+different numbers of processors.
+</P>
+<P>If the <I>compress</I> keyword is set to <I>yes</I>, then after atoms are
 deleted, then atom IDs are re-assigned so that they run from 1 to the
 number of atoms in the system.  Note that this is not done for
-molecular systems (see the <a class="reference internal" href="atom_style.html"><em>atom_style</em></a> command),
-regardless of the <em>compress</em> setting, since it would foul up the bond
-connectivity that has already been assigned.</p>
-<p>A molecular system with fixed bonds, angles, dihedrals, or improper
+molecular systems (see the <A HREF = "atom_style.html">atom_style</A> command),
+regardless of the <I>compress</I> setting, since it would foul up the bond
+connectivity that has already been assigned.
+</P>
+<P>A molecular system with fixed bonds, angles, dihedrals, or improper
 interactions, is one where the topology of the interactions is
 typically defined in the data file read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command, and where the interactions
-themselves are defined with the <a class="reference internal" href="bond_style.html"><em>bond_style</em></a>,
-<a class="reference internal" href="angle_style.html"><em>angle_style</em></a>, etc commands.  If you delete atoms
+<A HREF = "read_data.html">read_data</A> command, and where the interactions
+themselves are defined with the <A HREF = "bond_style.html">bond_style</A>,
+<A HREF = "angle_style.html">angle_style</A>, etc commands.  If you delete atoms
 from such a system, you must be careful not to end up with bonded
 interactions that are stored by remaining atoms but which include
-deleted atoms.  This will cause LAMMPS to generate a &#8220;missing atoms&#8221;
-error when the bonded interaction is computed.  The <em>bond</em> and <em>mol</em>
-keywords offer two ways to do that.</p>
-<p>It the <em>bond</em> keyword is set to <em>yes</em> then any bond or angle or
+deleted atoms.  This will cause LAMMPS to generate a "missing atoms"
+error when the bonded interaction is computed.  The <I>bond</I> and <I>mol</I>
+keywords offer two ways to do that.
+</P>
+<P>It the <I>bond</I> keyword is set to <I>yes</I> then any bond or angle or
 dihedral or improper interaction that includes a deleted atom is also
 removed from the lists of such interactions stored by non-deleted
 atoms.  Note that simply deleting interactions due to dangling bonds
 (e.g. at a surface) may result in a inaccurate or invalid model for
-the remaining atoms.</p>
-<p>It the <em>mol</em> keyword is set to <em>yes</em>, then for every atom that is
+the remaining atoms.
+</P>
+<P>It the <I>mol</I> keyword is set to <I>yes</I>, then for every atom that is
 deleted, all other atoms in the same molecule (with the same molecule
 ID) will also be deleted.  This is not done for atoms with molecule ID
 = 0, since such an ID is assumed to flag isolated atoms that are not
-part of molecules.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The molecule deletion operation in invoked after all
+part of molecules.
+</P>
+<P>IMPORTANT NOTE: The molecule deletion operation in invoked after all
 individual atoms have been deleted using the rules described above for
 each style.  This means additional atoms may be deleted that are not
 in the group or region, that are not required by the overlap cutoff
 criterion, or that will create a higher fraction of porosity than was
-requested.</p>
-</div>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>The <em>overlap</em> styles requires inter-processor communication to acquire
+requested.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>The <I>overlap</I> styles requires inter-processor communication to acquire
 ghost atoms and build a neighbor list.  This means that your system
 must be ready to perform a simulation before using this command (force
 fields setup, atom masses set, etc).  Since a neighbor list is used to
 find overlapping atom pairs, it also means that you must define a
-<a class="reference internal" href="pair_style.html"><em>pair style</em></a> with the minimum force cutoff distance
-between any pair of atoms types (plus the <a class="reference internal" href="neighbor.html"><em>neighbor</em></a>
-skin) &gt;= the specified overlap cutoff.</p>
-<p>If the <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command is used with a
+<A HREF = "pair_style.html">pair style</A> with the minimum force cutoff distance
+between any pair of atoms types (plus the <A HREF = "neighbor.html">neighbor</A>
+skin) >= the specified overlap cutoff.
+</P>
+<P>If the <A HREF = "special_bonds.html">special_bonds</A> command is used with a
 setting of 0, then a pair of bonded atoms (1-2, 1-3, or 1-4) will not
 appear in the neighbor list, and thus will not be considered for
-deletion by the <em>overlap</em> styles.  You probably don&#8217;t want to be
-deleting one atom in a bonded pair anyway.</p>
-<p>The <em>bond yes</em> option cannot be used with molecular systems defined
-using molecule template files via the <code class="xref doc docutils literal"><span class="pre">molecule</span></code> and
-<a class="reference internal" href="atom_style.html"><em>atom_style template</em></a> commands.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are compress = yes, bond = no, mol = no.</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
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+deletion by the <I>overlap</I> styles.  You probably don't want to be
+deleting one atom in a bonded pair anyway.
+</P>
+<P>The <I>bond yes</I> option cannot be used with molecular systems defined
+using molecule template files via the <A HREF = "molecular.html">molecule</A> and
+<A HREF = "atom_style.html">atom_style template</A> commands.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "create_atoms.html">create_atoms</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are compress = yes, bond = no, mol = no.
+</P>
+</HTML>
diff --git a/doc/delete_bonds.html b/doc/delete_bonds.html
index d302ba39d7..ccd35f4526 100644
--- a/doc/delete_bonds.html
+++ b/doc/delete_bonds.html
@@ -1,328 +1,159 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="delete-bonds-command">
-<span id="index-0"></span><h1>delete_bonds command<a class="headerlink" href="#delete-bonds-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>delete_bonds group-ID style arg keyword ...
-</pre></div>
-</div>
-<ul>
-<li><p class="first">group-ID = group ID</p>
-</li>
-<li><dl class="first docutils">
-<dt>style = <em>multi</em> or <em>atom</em> or <em>bond</em> or <em>angle</em> or <em>dihedral</em> or</dt>
-<dd><p class="first last"><em>improper</em> or <em>stats</em></p>
-</dd>
-</dl>
-</li>
-</ul>
-<pre class="literal-block">
-<em>multi</em> arg = none
-  <em>atom</em> arg = an atom type or range of types (see below)
-  <em>bond</em> arg = a bond type or range of types (see below)
-  <em>angle</em> arg = an angle type or range of types (see below)
-  <em>dihedral</em> arg = a dihedral type or range of types (see below)
-  <em>improper</em> arg = an improper type or range of types (see below)
-  <em>stats</em> arg = none
-</pre>
-<ul class="simple">
-<li>zero or more keywords may be appended</li>
-<li>keyword = <em>any</em> or <em>undo</em> or <em>remove</em> or <em>special</em></li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>delete_bonds frozen multi remove
+
+
+<HR>
+
+<H3>delete_bonds command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>delete_bonds group-ID style arg keyword ... 
+</PRE>
+<UL><LI>group-ID = group ID 
+
+<LI>style = <I>multi</I> or <I>atom</I> or <I>bond</I> or <I>angle</I> or <I>dihedral</I> or
+        <I>improper</I> or <I>stats</I> 
+
+<PRE>  <I>multi</I> arg = none
+  <I>atom</I> arg = an atom type or range of types (see below)
+  <I>bond</I> arg = a bond type or range of types (see below)
+  <I>angle</I> arg = an angle type or range of types (see below)
+  <I>dihedral</I> arg = a dihedral type or range of types (see below)
+  <I>improper</I> arg = an improper type or range of types (see below)
+  <I>stats</I> arg = none 
+</PRE>
+<LI>zero or more keywords may be appended 
+
+<LI>keyword = <I>any</I> or <I>undo</I> or <I>remove</I> or <I>special</I> 
+
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>delete_bonds frozen multi remove
 delete_bonds all atom 4 special
 delete_bonds all bond 0*3 special
-delete_bonds all stats
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Turn off (or on) molecular topology interactions, i.e. bonds, angles,
+delete_bonds all stats 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Turn off (or on) molecular topology interactions, i.e. bonds, angles,
 dihedrals, impropers.  This command is useful for deleting
 interactions that have been previously turned off by bond-breaking
 potentials.  It is also useful for turning off topology interactions
 between frozen or rigid atoms.  Pairwise interactions can be turned
-off via the <a class="reference internal" href="neigh_modify.html"><em>neigh_modify exclude</em></a> command.  The
-<a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command also effectively turns off certain
-bond and angle interactions.</p>
-<p>For all styles, by default, an interaction is only turned off (or on)
-if all the atoms involved are in the specified group.  See the <em>any</em>
-keyword to change the behavior.</p>
-<p>Several of the styles (<em>atom</em>, <em>bond</em>, <em>angle</em>, <em>dihedral</em>,
-<em>improper</em>) take a <em>type</em> as an argument.  The specified <em>type</em> should
+off via the <A HREF = "neigh_modify.html">neigh_modify exclude</A> command.  The
+<A HREF = "fix_shake.html">fix shake</A> command also effectively turns off certain
+bond and angle interactions.
+</P>
+<P>For all styles, by default, an interaction is only turned off (or on)
+if all the atoms involved are in the specified group.  See the <I>any</I>
+keyword to change the behavior.
+</P>
+<P>Several of the styles (<I>atom</I>, <I>bond</I>, <I>angle</I>, <I>dihedral</I>,
+<I>improper</I>) take a <I>type</I> as an argument.  The specified <I>type</I> should
 be an integer from 0 to N, where N is the number of relevant types
 (atom types, bond types, etc).  A value of 0 is only relevant for
-style <em>bond</em>; see details below.  In all cases, a wildcard asterisk
-can be used in place of or in conjunction with the <em>type</em> argument to
-specify a range of types.  This takes the form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or
-&#8220;m*n&#8221;.  If N = the number of types, then an asterisk with no numeric
+style <I>bond</I>; see details below.  In all cases, a wildcard asterisk
+can be used in place of or in conjunction with the <I>type</I> argument to
+specify a range of types.  This takes the form "*" or "*n" or "n*" or
+"m*n".  If N = the number of types, then an asterisk with no numeric
 values means all types from 0 to N.  A leading asterisk means all
 types from 0 to n (inclusive).  A trailing asterisk means all types
 from n to N (inclusive).  A middle asterisk means all types from m to
 n (inclusive).  Note that it is fine to include a type of 0 for
-non-bond styles; it will simply be ignored.</p>
-<p>For style <em>multi</em> all bond, angle, dihedral, and improper interactions
-of any type, involving atoms in the group, are turned off.</p>
-<p>Style <em>atom</em> is the same as style <em>multi</em> except that in addition, one
+non-bond styles; it will simply be ignored.
+</P>
+<P>For style <I>multi</I> all bond, angle, dihedral, and improper interactions
+of any type, involving atoms in the group, are turned off.
+</P>
+<P>Style <I>atom</I> is the same as style <I>multi</I> except that in addition, one
 or more of the atoms involved in the bond, angle, dihedral, or
-improper interaction must also be of the specified atom type.</p>
-<p>For style <em>bond</em>, only bonds are candidates for turn-off, and the bond
-must also be of the specified type.  Styles <em>angle</em>, <em>dihedral</em>, and
-<em>improper</em> are treated similarly.</p>
-<p>For style <em>bond</em>, you can set the type to 0 to delete bonds that have
+improper interaction must also be of the specified atom type.
+</P>
+<P>For style <I>bond</I>, only bonds are candidates for turn-off, and the bond
+must also be of the specified type.  Styles <I>angle</I>, <I>dihedral</I>, and
+<I>improper</I> are treated similarly.
+</P>
+<P>For style <I>bond</I>, you can set the type to 0 to delete bonds that have
 been previously broken by a bond-breaking potential (which sets the
-bond type to 0 when a bond is broken); e.g. see the <a class="reference internal" href="bond_style.html"><em>bond_style quartic</em></a> command.</p>
-<p>For style <em>stats</em> no interactions are turned off (or on); the status
+bond type to 0 when a bond is broken); e.g. see the <A HREF = "bond_style.html">bond_style
+quartic</A> command.
+</P>
+<P>For style <I>stats</I> no interactions are turned off (or on); the status
 of all interactions in the specified group is simply reported.  This
 is useful for diagnostic purposes if bonds have been turned off by a
-bond-breaking potential during a previous run.</p>
-<p>The default behavior of the delete_bonds command is to turn off
+bond-breaking potential during a previous run.
+</P>
+<P>The default behavior of the delete_bonds command is to turn off
 interactions by toggling their type to a negative value, but not to
 permanently remove the interaction.  E.g. a bond_type of 2 is set to
 -2.  The neighbor list creation routines will not include such an
 interaction in their interaction lists.  The default is also to not
 alter the list of 1-2, 1-3, 1-4 neighbors computed by the
-<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command and used to weight pairwise
+<A HREF = "special_bonds.html">special_bonds</A> command and used to weight pairwise
 force and energy calculations.  This means that pairwise computations
-will proceed as if the bond (or angle, etc) were still turned on.</p>
-<p>Several keywords can be appended to the argument list to alter the
-default behaviors.</p>
-<p>The <em>any</em> keyword changes the requirement that all atoms in the bond
+will proceed as if the bond (or angle, etc) were still turned on.
+</P>
+<P>Several keywords can be appended to the argument list to alter the
+default behaviors.
+</P>
+<P>The <I>any</I> keyword changes the requirement that all atoms in the bond
 (angle, etc) must be in the specified group in order to turn-off the
 interaction.  Instead, if any of the atoms in the interaction are in
-the specified group, it will be turned off (or on if the <em>undo</em>
-keyword is used).</p>
-<p>The <em>undo</em> keyword inverts the delete_bonds command so that the
+the specified group, it will be turned off (or on if the <I>undo</I>
+keyword is used).
+</P>
+<P>The <I>undo</I> keyword inverts the delete_bonds command so that the
 specified bonds, angles, etc are turned on if they are currently
 turned off.  This means a negative value is toggled to positive.  For
-example, for style <em>angle</em>, if <em>type</em> is specified as 2, then all
+example, for style <I>angle</I>, if <I>type</I> is specified as 2, then all
 angles with current type = -2, are reset to type = 2.  Note that the
-<a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command also sets bond and angle types
-negative, so this option should not be used on those interactions.</p>
-<p>The <em>remove</em> keyword is invoked at the end of the delete_bonds
+<A HREF = "fix_shake.html">fix shake</A> command also sets bond and angle types
+negative, so this option should not be used on those interactions.
+</P>
+<P>The <I>remove</I> keyword is invoked at the end of the delete_bonds
 operation.  It causes turned-off bonds (angles, etc) to be removed
-from each atom&#8217;s data structure and then adjusts the global bond
+from each atom's data structure and then adjusts the global bond
 (angle, etc) counts accordingly.  Removal is a permanent change;
-removed bonds cannot be turned back on via the <em>undo</em> keyword.
-Removal does not alter the pairwise 1-2, 1-3, 1-4 weighting list.</p>
-<p>The <em>special</em> keyword is invoked at the end of the delete_bonds
+removed bonds cannot be turned back on via the <I>undo</I> keyword.
+Removal does not alter the pairwise 1-2, 1-3, 1-4 weighting list.
+</P>
+<P>The <I>special</I> keyword is invoked at the end of the delete_bonds
 operation, after (optional) removal.  It re-computes the pairwise 1-2,
 1-3, 1-4 weighting list.  The weighting list computation treats
 turned-off bonds the same as turned-on.  Thus, turned-off bonds must
-be removed if you wish to change the weighting list.</p>
-<p>Note that the choice of <em>remove</em> and <em>special</em> options affects how
+be removed if you wish to change the weighting list. 
+</P>
+<P>Note that the choice of <I>remove</I> and <I>special</I> options affects how
 1-2, 1-3, 1-4 pairwise interactions will be computed across bonds that
-have been modified by the delete_bonds command.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command requires inter-processor communication to coordinate the
+have been modified by the delete_bonds command.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This command requires inter-processor communication to coordinate the
 deleting of bonds.  This means that your system must be ready to
 perform a simulation before using this command (force fields setup,
-atom masses set, etc).</p>
-<p>If deleted bonds (angles, etc) are removed but the 1-2, 1-3, 1-4
-weighting list is not recomputed, this can cause a later <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command to fail due to an atom&#8217;s bonds being
+atom masses set, etc).
+</P>
+<P>If deleted bonds (angles, etc) are removed but the 1-2, 1-3, 1-4
+weighting list is not recomputed, this can cause a later <A HREF = "fix_shake.html">fix
+shake</A> command to fail due to an atom's bonds being
 inconsistent with the weighting list.  This should only happen if the
 group used in the fix command includes both atoms in the bond, in
-which case you probably should be recomputing the weighting list.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a> exclude,
-<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a>, <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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+which case you probably should be recomputing the weighting list.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "neigh_modify.html">neigh_modify</A> exclude,
+<A HREF = "special_bonds.html">special_bonds</A>, <A HREF = "fix_shake.html">fix shake</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/dielectric.html b/doc/dielectric.html
index e10cd1ca4d..9ba1459bcd 100644
--- a/doc/dielectric.html
+++ b/doc/dielectric.html
@@ -1,233 +1,44 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="dielectric-command">
-<span id="index-0"></span><h1>dielectric command<a class="headerlink" href="#dielectric-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dielectric value
-</pre></div>
-</div>
-<ul class="simple">
-<li>value = dielectric constant</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dielectric 2.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Set the dielectric constant for Coulombic interactions (pairwise and
+
+
+<HR>
+
+<H3>dielectric command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>dielectric value 
+</PRE>
+<UL><LI>value = dielectric constant 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>dielectric 2.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Set the dielectric constant for Coulombic interactions (pairwise and
 long-range) to this value.  The constant is unitless, since it is used
 to reduce the strength of the interactions.  The value is used in the
 denominator of the formulas for Coulombic interactions - e.g. a value
 of 4.0 reduces the Coulombic interactions to 25% of their default
-strength.  See the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> command for more
-details.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_style.html"><em>pair_style</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dielectric 1.0
-</pre></div>
-</div>
-</div>
-</div>
-
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-          </div>
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+strength.  See the <A HREF = "pair_style.html">pair_style</A> command for more
+details.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_style.html">pair_style</A>
+</P>
+<P><B>Default:</B>
+</P>
+<PRE>dielectric 1.0 
+</PRE>
+</HTML>
diff --git a/doc/dihedral_charmm.html b/doc/dihedral_charmm.html
index b51e9b9160..10a1588f63 100644
--- a/doc/dihedral_charmm.html
+++ b/doc/dihedral_charmm.html
@@ -1,178 +1,61 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="dihedral-style-charmm-command">
-<span id="index-0"></span><h1>dihedral_style charmm command<a class="headerlink" href="#dihedral-style-charmm-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="dihedral-style-charmm-kk-command">
-<h1>dihedral_style charmm/kk command<a class="headerlink" href="#dihedral-style-charmm-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="dihedral-style-charmm-omp-command">
-<h1>dihedral_style charmm/omp command<a class="headerlink" href="#dihedral-style-charmm-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_style charmm
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_style charmm
-dihedral_coeff 1 120.0 1 60 0.5
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>charmm</em> dihedral style uses the potential</p>
-<img alt="_images/dihedral_charmm.jpg" class="align-center" src="_images/dihedral_charmm.jpg" />
-<p>See <a class="reference internal" href="special_bonds.html#mackerell"><span>(MacKerell)</span></a> for a description of the CHARMM force
+
+
+<HR>
+
+<H3>dihedral_style charmm command 
+</H3>
+<H3>dihedral_style charmm/kk command 
+</H3>
+<H3>dihedral_style charmm/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>dihedral_style charmm 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>dihedral_style charmm
+dihedral_coeff 1 120.0 1 60 0.5 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>charmm</I> dihedral style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/dihedral_charmm.jpg">
+</CENTER>
+<P>See <A HREF = "#MacKerell">(MacKerell)</A> for a description of the CHARMM force
 field.  This dihedral style can also be used for the AMBER force field
-(see comment on weighting factors below).  See <a class="reference internal" href="special_bonds.html#cornell"><span>(Cornell)</span></a>
-for a description of the AMBER force field.</p>
-<p>The following coefficients must be defined for each dihedral type via the
-<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command as in the example above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li>K (energy)</li>
-<li>n (integer &gt;= 0)</li>
-<li>d (integer value of degrees)</li>
-<li>weighting factor (0.0 to 1.0)</li>
-</ul>
-<p>The weighting factor is applied to pairwise interaction between the
+(see comment on weighting factors below).  See <A HREF = "#Cornell">(Cornell)</A>
+for a description of the AMBER force field.
+</P>
+<P>The following coefficients must be defined for each dihedral type via the
+<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command as in the example above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI>K (energy)
+<LI>n (integer >= 0)
+<LI>d (integer value of degrees)
+<LI>weighting factor (0.0 to 1.0) 
+</UL>
+<P>The weighting factor is applied to pairwise interaction between the
 1st and 4th atoms in the dihedral, which are computed by a CHARMM
-<a class="reference internal" href="pair_charmm.html"><em>pair_style</em></a> with epsilon and sigma values specified
-with a <a class="reference internal" href="pair_charmm.html"><em>pair_coeff</em></a> command.  Note that this
+<A HREF = "pair_charmm.html">pair_style</A> with epsilon and sigma values specified
+with a <A HREF = "pair_charmm.html">pair_coeff</A> command.  Note that this
 weighting factor is unrelated to the weighting factor specified by the
-<a class="reference internal" href="special_bonds.html"><em>special bonds</em></a> command which applies to all 1-4
-interactions in the system.</p>
-<p>For CHARMM force fields, the special_bonds 1-4 weighting factor should
-be set to 0.0.  This is because the pair styles that contain &#8220;charmm&#8221;
-(e.g. <a class="reference internal" href="pair_charmm.html"><em>pair_style lj/charmm/coul/long</em></a>) define extra
+<A HREF = "special_bonds.html">special bonds</A> command which applies to all 1-4
+interactions in the system.
+</P>
+<P>For CHARMM force fields, the special_bonds 1-4 weighting factor should
+be set to 0.0.  This is because the pair styles that contain "charmm"
+(e.g. <A HREF = "pair_charmm.html">pair_style lj/charmm/coul/long</A>) define extra
 1-4 interaction coefficients that are used by this dihedral style to
 compute those interactions explicitly.  This means that if any of the
 weighting factors defined as dihedral coefficients (4th coeff above)
@@ -180,107 +63,61 @@ are non-zero, then you must use a charmm pair style.  Note that if you
 do not set the special_bonds 1-4 weighting factor to 0.0 (which is the
 default) then 1-4 interactions in dihedrals will be computed twice,
 once by the pair routine and once by the dihedral routine, which is
-probably not what you want.</p>
-<p>For AMBER force fields, the special_bonds 1-4 weighting factor should
+probably not what you want.
+</P>
+<P>For AMBER force fields, the special_bonds 1-4 weighting factor should
 be set to the AMBER defaults (1/2 and 5/6) and all the dihedral
 weighting factors (4th coeff above) should be set to 0.0.  In this
 case, you can use any pair style you wish, since the dihedral does not
-need any 1-4 information.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+need any 1-4 information.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This dihedral style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="cornell"><strong>(Cornell)</strong> Cornell, Cieplak, Bayly, Gould, Merz, Ferguson,
-Spellmeyer, Fox, Caldwell, Kollman, JACS 117, 5179-5197 (1995).</p>
-<p id="mackerell"><strong>(MacKerell)</strong> MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field,
-Fischer, Gao, Guo, Ha, et al, J Phys Chem B, 102, 3586 (1998).</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
+<P><B>Restrictions:</B>
+</P>
+<P>This dihedral style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dihedral_coeff.html">dihedral_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
-           </div>
-          </div>
-          <footer>
-  
+<A NAME = "Cornell"></A>
 
-  <hr/>
+<P><B>(Cornell)</B> Cornell, Cieplak, Bayly, Gould, Merz, Ferguson,
+Spellmeyer, Fox, Caldwell, Kollman, JACS 117, 5179-5197 (1995).
+</P>
+<A NAME = "MacKerell"></A>
 
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-    <p>
-        &copy; Copyright .
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-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-        var DOCUMENTATION_OPTIONS = {
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-        };
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\ No newline at end of file
+<P><B>(MacKerell)</B> MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field,
+Fischer, Gao, Guo, Ha, et al, J Phys Chem B, 102, 3586 (1998).
+</P>
+</HTML>
diff --git a/doc/dihedral_class2.html b/doc/dihedral_class2.html
index 6376f1e223..1dc4af3f4e 100644
--- a/doc/dihedral_class2.html
+++ b/doc/dihedral_class2.html
@@ -1,349 +1,185 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="dihedral-style-class2-command">
-<span id="index-0"></span><h1>dihedral_style class2 command<a class="headerlink" href="#dihedral-style-class2-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="dihedral-style-class2-omp-command">
-<h1>dihedral_style class2/omp command<a class="headerlink" href="#dihedral-style-class2-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_style class2
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_style class2
+
+
+<HR>
+
+<H3>dihedral_style class2 command 
+</H3>
+<H3>dihedral_style class2/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>dihedral_style class2 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>dihedral_style class2
 dihedral_coeff 1 100 75 100 70 80 60
-dihedral_coeff * mbt 3.5945 0.1704 -0.5490 1.5228
+dihedral_coeff * mbt 3.5945 0.1704 -0.5490 1.5228 
 dihedral_coeff * ebt 0.3417 0.3264 -0.9036 0.1368 0.0 -0.8080 1.0119 1.1010
-dihedral_coeff 2 at 0.0 -0.1850 -0.7963 -2.0220 0.0 -0.3991 110.2453 105.1270
-dihedral_coeff * aat -13.5271 110.2453 105.1270
-dihedral_coeff * bb13 0.0 1.0119 1.1010
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>class2</em> dihedral style uses the potential</p>
-<img alt="_images/dihedral_class2.jpg" class="align-center" src="_images/dihedral_class2.jpg" />
-<p>where Ed is the dihedral term, Embt is a middle-bond-torsion term,
+dihedral_coeff 2 at 0.0 -0.1850 -0.7963 -2.0220 0.0 -0.3991 110.2453 105.1270 
+dihedral_coeff * aat -13.5271 110.2453 105.1270 
+dihedral_coeff * bb13 0.0 1.0119 1.1010 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>class2</I> dihedral style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/dihedral_class2.jpg">
+</CENTER>
+<P>where Ed is the dihedral term, Embt is a middle-bond-torsion term,
 Eebt is an end-bond-torsion term, Eat is an angle-torsion term, Eaat
-is an angle-angle-torsion term, and Ebb13 is a bond-bond-13 term.</p>
-<p>Theta1 and theta2 are equilibrium angles and r1 r2 r3 are equilibrium
-bond lengths.</p>
-<p>See <a class="reference internal" href="pair_modify.html#sun"><span>(Sun)</span></a> for a description of the COMPASS class2 force field.</p>
-<p>Coefficients for the Ed, Embt, Eebt, Eat, Eaat, and Ebb13 formulas
+is an angle-angle-torsion term, and Ebb13 is a bond-bond-13 term.
+</P>
+<P>Theta1 and theta2 are equilibrium angles and r1 r2 r3 are equilibrium
+bond lengths.
+</P>
+<P>See <A HREF = "#Sun">(Sun)</A> for a description of the COMPASS class2 force field.
+</P>
+<P>Coefficients for the Ed, Embt, Eebt, Eat, Eaat, and Ebb13 formulas
 must be defined for each dihedral type via the
-<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command as in the example above,
+<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command as in the example above,
 or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands.</p>
-<p>These are the 6 coefficients for the Ed formula:</p>
-<ul class="simple">
-<li>K1 (energy)</li>
-<li>phi1 (degrees)</li>
-<li>K2 (energy)</li>
-<li>phi2 (degrees)</li>
-<li>K3 (energy)</li>
-<li>phi3 (degrees)</li>
-</ul>
-<p>For the Embt formula, each line in a
-<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command in the input script lists
-5 coefficients, the first of which is &#8220;mbt&#8221; to indicate they are
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands.
+</P>
+<P>These are the 6 coefficients for the Ed formula:
+</P>
+<UL><LI>K1 (energy)
+<LI>phi1 (degrees)
+<LI>K2 (energy)
+<LI>phi2 (degrees)
+<LI>K3 (energy)
+<LI>phi3 (degrees) 
+</UL>
+<P>For the Embt formula, each line in a
+<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command in the input script lists
+5 coefficients, the first of which is "mbt" to indicate they are
 MiddleBondTorsion coefficients.  In a data file, these coefficients
-should be listed under a &#8220;MiddleBondTorsion Coeffs&#8221; heading and you
-must leave out the &#8220;mbt&#8221;, i.e. only list 4 coefficients after the
-dihedral type.</p>
-<ul class="simple">
-<li>mbt</li>
-<li>A1 (energy/distance)</li>
-<li>A2 (energy/distance)</li>
-<li>A3 (energy/distance)</li>
-<li>r2 (distance)</li>
-</ul>
-<p>For the Eebt formula, each line in a
-<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command in the input script lists
-9 coefficients, the first of which is &#8220;ebt&#8221; to indicate they are
+should be listed under a "MiddleBondTorsion Coeffs" heading and you
+must leave out the "mbt", i.e. only list 4 coefficients after the
+dihedral type.
+</P>
+<UL><LI>mbt
+<LI>A1 (energy/distance)
+<LI>A2 (energy/distance)
+<LI>A3 (energy/distance)
+<LI>r2 (distance) 
+</UL>
+<P>For the Eebt formula, each line in a
+<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command in the input script lists
+9 coefficients, the first of which is "ebt" to indicate they are
 EndBondTorsion coefficients.  In a data file, these coefficients
-should be listed under a &#8220;EndBondTorsion Coeffs&#8221; heading and you must
-leave out the &#8220;ebt&#8221;, i.e. only list 8 coefficients after the dihedral
-type.</p>
-<ul class="simple">
-<li>ebt</li>
-<li>B1 (energy/distance)</li>
-<li>B2 (energy/distance)</li>
-<li>B3 (energy/distance)</li>
-<li>C1 (energy/distance)</li>
-<li>C2 (energy/distance)</li>
-<li>C3 (energy/distance)</li>
-<li>r1 (distance)</li>
-<li>r3 (distance)</li>
-</ul>
-<p>For the Eat formula, each line in a
-<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command in the input script lists
-9 coefficients, the first of which is &#8220;at&#8221; to indicate they are
+should be listed under a "EndBondTorsion Coeffs" heading and you must
+leave out the "ebt", i.e. only list 8 coefficients after the dihedral
+type.
+</P>
+<UL><LI>ebt
+<LI>B1 (energy/distance)
+<LI>B2 (energy/distance)
+<LI>B3 (energy/distance)
+<LI>C1 (energy/distance)
+<LI>C2 (energy/distance)
+<LI>C3 (energy/distance)
+<LI>r1 (distance)
+<LI>r3 (distance) 
+</UL>
+<P>For the Eat formula, each line in a
+<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command in the input script lists
+9 coefficients, the first of which is "at" to indicate they are
 AngleTorsion coefficients.  In a data file, these coefficients should
-be listed under a &#8220;AngleTorsion Coeffs&#8221; heading and you must leave out
-the &#8220;at&#8221;, i.e. only list 8 coefficients after the dihedral type.</p>
-<ul class="simple">
-<li>at</li>
-<li>D1 (energy/radian)</li>
-<li>D2 (energy/radian)</li>
-<li>D3 (energy/radian)</li>
-<li>E1 (energy/radian)</li>
-<li>E2 (energy/radian)</li>
-<li>E3 (energy/radian)</li>
-<li>theta1 (degrees)</li>
-<li>theta2 (degrees)</li>
-</ul>
-<p>Theta1 and theta2 are specified in degrees, but LAMMPS converts them
+be listed under a "AngleTorsion Coeffs" heading and you must leave out
+the "at", i.e. only list 8 coefficients after the dihedral type.
+</P>
+<UL><LI>at
+<LI>D1 (energy/radian)
+<LI>D2 (energy/radian)
+<LI>D3 (energy/radian)
+<LI>E1 (energy/radian)
+<LI>E2 (energy/radian)
+<LI>E3 (energy/radian)
+<LI>theta1 (degrees)
+<LI>theta2 (degrees) 
+</UL>
+<P>Theta1 and theta2 are specified in degrees, but LAMMPS converts them
 to radians internally; hence the units of D and E are in
-energy/radian.</p>
-<p>For the Eaat formula, each line in a
-<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command in the input script lists
-4 coefficients, the first of which is &#8220;aat&#8221; to indicate they are
+energy/radian.
+</P>
+<P>For the Eaat formula, each line in a
+<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command in the input script lists
+4 coefficients, the first of which is "aat" to indicate they are
 AngleAngleTorsion coefficients.  In a data file, these coefficients
-should be listed under a &#8220;AngleAngleTorsion Coeffs&#8221; heading and you
-must leave out the &#8220;aat&#8221;, i.e. only list 3 coefficients after the
-dihedral type.</p>
-<ul class="simple">
-<li>aat</li>
-<li>M (energy/radian^2)</li>
-<li>theta1 (degrees)</li>
-<li>theta2 (degrees)</li>
-</ul>
-<p>Theta1 and theta2 are specified in degrees, but LAMMPS converts them
-to radians internally; hence the units of M are in energy/radian^2.</p>
-<p>For the Ebb13 formula, each line in a
-<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command in the input script lists
-4 coefficients, the first of which is &#8220;bb13&#8221; to indicate they are
+should be listed under a "AngleAngleTorsion Coeffs" heading and you
+must leave out the "aat", i.e. only list 3 coefficients after the
+dihedral type.
+</P>
+<UL><LI>aat
+<LI>M (energy/radian^2)
+<LI>theta1 (degrees)
+<LI>theta2 (degrees) 
+</UL>
+<P>Theta1 and theta2 are specified in degrees, but LAMMPS converts them
+to radians internally; hence the units of M are in energy/radian^2.
+</P>
+<P>For the Ebb13 formula, each line in a
+<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command in the input script lists
+4 coefficients, the first of which is "bb13" to indicate they are
 BondBond13 coefficients.  In a data file, these coefficients should be
-listed under a &#8220;BondBond13 Coeffs&#8221; heading and you must leave out the
-&#8220;bb13&#8221;, i.e. only list 3 coefficients after the dihedral type.</p>
-<ul class="simple">
-<li>bb13</li>
-<li>N (energy/distance^2)</li>
-<li>r1 (distance)</li>
-<li>r3 (distance)</li>
-</ul>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+listed under a "BondBond13 Coeffs" heading and you must leave out the
+"bb13", i.e. only list 3 coefficients after the dihedral type.
+</P>
+<UL><LI>bb13
+<LI>N (energy/distance^2)
+<LI>r1 (distance)
+<LI>r3 (distance) 
+</UL>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This dihedral style can only be used if LAMMPS was built with the
-CLASS2 package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
-section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="sun"><strong>(Sun)</strong> Sun, J Phys Chem B 102, 7338-7364 (1998).</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
+<P><B>Restrictions:</B>
+</P>
+<P>This dihedral style can only be used if LAMMPS was built with the
+CLASS2 package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
+section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dihedral_coeff.html">dihedral_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
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+<A NAME = "Sun"></A>
 
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+<P><B>(Sun)</B> Sun, J Phys Chem B 102, 7338-7364 (1998).
+</P>
+</HTML>
diff --git a/doc/dihedral_coeff.html b/doc/dihedral_coeff.html
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-            
-  <div class="section" id="dihedral-coeff-command">
-<span id="index-0"></span><h1>dihedral_coeff command<a class="headerlink" href="#dihedral-coeff-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_coeff N args
-</pre></div>
-</div>
-<ul class="simple">
-<li>N = dihedral type (see asterisk form below)</li>
-<li>args = coefficients for one or more dihedral types</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_coeff 1 80.0 1 3
+
+
+<HR>
+
+<H3>dihedral_coeff command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>dihedral_coeff N args 
+</PRE>
+<UL><LI>N = dihedral type (see asterisk form below)
+<LI>args = coefficients for one or more dihedral types 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>dihedral_coeff 1 80.0 1 3
 dihedral_coeff * 80.0 1 3 0.5
-dihedral_coeff 2* 80.0 1 3 0.5
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<hr class="docutils" />
-<p>Specify the dihedral force field coefficients for one or more dihedral types.
+dihedral_coeff 2* 80.0 1 3 0.5 
+</PRE>
+<P><B>Description:</B>
+</P>
+<HR>
+
+<P>Specify the dihedral force field coefficients for one or more dihedral types.
 The number and meaning of the coefficients depends on the dihedral style.
 Dihedral coefficients can also be set in the data file read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command or in a restart file.</p>
-<p>N can be specified in one of two ways.  An explicit numeric value can
+<A HREF = "read_data.html">read_data</A> command or in a restart file.
+</P>
+<P>N can be specified in one of two ways.  An explicit numeric value can
 be used, as in the 1st example above.  Or a wild-card asterisk can be
 used to set the coefficients for multiple dihedral types.  This takes the
-form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N = the number of dihedral types,
+form "*" or "*n" or "n*" or "m*n".  If N = the number of dihedral types,
 then an asterisk with no numeric values means all types from 1 to N.  A
 leading asterisk means all types from 1 to n (inclusive).  A trailing
 asterisk means all types from n to N (inclusive).  A middle asterisk
-means all types from m to n (inclusive).</p>
-<p>Note that using a dihedral_coeff command can override a previous setting
+means all types from m to n (inclusive).
+</P>
+<P>Note that using a dihedral_coeff command can override a previous setting
 for the same dihedral type.  For example, these commands set the coeffs
-for all dihedral types, then overwrite the coeffs for just dihedral type 2:</p>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_coeff * 80.0 1 3
-dihedral_coeff 2 200.0 1 3
-</pre></div>
-</div>
-<p>A line in a data file that specifies dihedral coefficients uses the exact
+for all dihedral types, then overwrite the coeffs for just dihedral type 2:
+</P>
+<PRE>dihedral_coeff * 80.0 1 3
+dihedral_coeff 2 200.0 1 3 
+</PRE>
+<P>A line in a data file that specifies dihedral coefficients uses the exact
 same format as the arguments of the dihedral_coeff command in an input
 script, except that wild-card asterisks should not be used since
 coefficients for all N types must be listed in the file.  For example,
-under the &#8220;Dihedral Coeffs&#8221; section of a data file, the line that
-corresponds to the 1st example above would be listed as</p>
-<div class="highlight-python"><div class="highlight"><pre>1 80.0 1 3
-</pre></div>
-</div>
-<p>The <a class="reference internal" href="dihedral_class2.html"><em>dihedral_style class2</em></a> is an exception to
+under the "Dihedral Coeffs" section of a data file, the line that
+corresponds to the 1st example above would be listed as
+</P>
+<PRE>1 80.0 1 3 
+</PRE>
+<P>The <A HREF = "dihedral_class2.html">dihedral_style class2</A> is an exception to
 this rule, in that an additional argument is used in the input script
 to allow specification of the cross-term coefficients.  See its doc
-page for details.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">When comparing the formulas and coefficients for
+page for details.
+</P>
+<P>IMPORTANT NOTE: When comparing the formulas and coefficients for
 various LAMMPS dihedral styles with dihedral equations defined by
 other force fields, note that some force field implementations
-divide/multiply the energy prefactor <em>K</em> by the multiple number of
+divide/multiply the energy prefactor <I>K</I> by the multiple number of
 torsions that contain the J-K bond in an I-J-K-L torsion.  LAMMPS does
 not do this, i.e. the listed dihedral equation applies to each
-individual dihedral.  Thus you need to define <em>K</em> appropriately to
-account for this difference if necessary.</p>
-</div>
-<hr class="docutils" />
-<p>Here is an alphabetic list of dihedral styles defined in LAMMPS.  Click on
+individual dihedral.  Thus you need to define <I>K</I> appropriately to
+account for this difference if necessary.
+</P>
+<HR>
+
+<P>Here is an alphabetic list of dihedral styles defined in LAMMPS.  Click on
 the style to display the formula it computes and coefficients
-specified by the associated <a class="reference internal" href=""><em>dihedral_coeff</em></a> command.</p>
-<p>Note that there are also additional dihedral styles submitted by users
+specified by the associated <A HREF = "dihedral_coeff.html">dihedral_coeff</A> command.
+</P>
+<P>Note that there are also additional dihedral styles submitted by users
 which are included in the LAMMPS distribution.  The list of these with
 links to the individual styles are given in the dihedral section of
-<a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
-<ul class="simple">
-<li><a class="reference internal" href="dihedral_none.html"><em>dihedral_style none</em></a> - turn off dihedral interactions</li>
-<li><a class="reference internal" href="dihedral_hybrid.html"><em>dihedral_style hybrid</em></a> - define multiple styles of dihedral interactions</li>
-<li><a class="reference internal" href="dihedral_charmm.html"><em>dihedral_style charmm</em></a> - CHARMM dihedral</li>
-<li><a class="reference internal" href="dihedral_class2.html"><em>dihedral_style class2</em></a> - COMPASS (class 2) dihedral</li>
-<li><a class="reference internal" href="dihedral_harmonic.html"><em>dihedral_style harmonic</em></a> - harmonic dihedral</li>
-<li><a class="reference internal" href="dihedral_helix.html"><em>dihedral_style helix</em></a> - helix dihedral</li>
-<li><a class="reference internal" href="dihedral_multi_harmonic.html"><em>dihedral_style multi/harmonic</em></a> - multi-harmonic dihedral</li>
-<li><a class="reference internal" href="dihedral_opls.html"><em>dihedral_style opls</em></a> - OPLS dihedral</li>
-</ul>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command must come after the simulation box is defined by a
-<a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>, or
-<a class="reference internal" href="create_box.html"><em>create_box</em></a> command.</p>
-<p>A dihedral style must be defined before any dihedral coefficients are
-set, either in the input script or in a data file.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dihedral_style.html"><em>dihedral_style</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+<A HREF = "Section_commands.html#cmd_5">this page</A>.
+</P>
+<UL><LI><A HREF = "dihedral_none.html">dihedral_style none</A> - turn off dihedral interactions
+<LI><A HREF = "dihedral_hybrid.html">dihedral_style hybrid</A> - define multiple styles of dihedral interactions 
+</UL>
+<UL><LI><A HREF = "dihedral_charmm.html">dihedral_style charmm</A> - CHARMM dihedral
+<LI><A HREF = "dihedral_class2.html">dihedral_style class2</A> - COMPASS (class 2) dihedral
+<LI><A HREF = "dihedral_harmonic.html">dihedral_style harmonic</A> - harmonic dihedral
+<LI><A HREF = "dihedral_helix.html">dihedral_style helix</A> - helix dihedral
+<LI><A HREF = "dihedral_multi_harmonic.html">dihedral_style multi/harmonic</A> - multi-harmonic dihedral
+<LI><A HREF = "dihedral_opls.html">dihedral_style opls</A> - OPLS dihedral 
+</UL>
+<HR>
 
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+<P><B>Restrictions:</B>
+</P>
+<P>This command must come after the simulation box is defined by a
+<A HREF = "read_data.html">read_data</A>, <A HREF = "read_restart.html">read_restart</A>, or
+<A HREF = "create_box.html">create_box</A> command.
+</P>
+<P>A dihedral style must be defined before any dihedral coefficients are
+set, either in the input script or in a data file.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dihedral_style.html">dihedral_style</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/dihedral_cosine_shift_exp.html b/doc/dihedral_cosine_shift_exp.html
index 97ad1a1f3c..b6712072e9 100644
--- a/doc/dihedral_cosine_shift_exp.html
+++ b/doc/dihedral_cosine_shift_exp.html
@@ -1,263 +1,92 @@
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+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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-  <div class="section" id="dihedral-style-cosine-shift-exp-command">
-<span id="index-0"></span><h1>dihedral_style cosine/shift/exp command<a class="headerlink" href="#dihedral-style-cosine-shift-exp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="dihedral-style-cosine-shift-exp-omp-command">
-<h1>dihedral_style cosine/shift/exp/omp command<a class="headerlink" href="#dihedral-style-cosine-shift-exp-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_style cosine/shift/exp
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_style cosine/shift/exp
-dihedral_coeff 1 10.0 45.0 2.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>cosine/shift/exp</em> dihedral style uses the potential</p>
-<img alt="_images/dihedral_cosine_shift_exp.jpg" class="align-center" src="_images/dihedral_cosine_shift_exp.jpg" />
-<p>where Umin, theta, and a are defined for each dihedral type.</p>
-<p>The potential is bounded between [-Umin:0] and the minimum is located
+
+
+<HR>
+
+<H3>dihedral_style cosine/shift/exp command 
+</H3>
+<H3>dihedral_style cosine/shift/exp/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>dihedral_style cosine/shift/exp 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>dihedral_style cosine/shift/exp
+dihedral_coeff 1 10.0 45.0 2.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>cosine/shift/exp</I> dihedral style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/dihedral_cosine_shift_exp.jpg">
+</CENTER>
+<P>where Umin, theta, and a are defined for each dihedral type.
+</P>
+<P>The potential is bounded between [-Umin:0] and the minimum is located
 at the angle theta0. The a parameter can be both positive or negative
-and is used to control the spring constant at the equilibrium.</p>
-<p>The spring constant is given by k=a exp(a) Umin/ [2 (Exp(a)-1)].
-For a&gt;3 k/Umin = a/2 to better than 5% relative error. For negative
+and is used to control the spring constant at the equilibrium.
+</P>
+<P>The spring constant is given by k=a exp(a) Umin/ [2 (Exp(a)-1)].
+For a>3 k/Umin = a/2 to better than 5% relative error. For negative
 values of the a parameter, the spring constant is essentially zero,
 and anharmonic terms takes over. The potential is furthermore well
-behaved in the limit a-&gt;0, where it has been implemented to linear
-order in a for a &lt; 0.001.</p>
-<p>The following coefficients must be defined for each dihedral type via
-the <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command as in the example
+behaved in the limit a->0, where it has been implemented to linear
+order in a for a < 0.001.
+</P>
+<P>The following coefficients must be defined for each dihedral type via
+the <A HREF = "dihedral_coeff.html">dihedral_coeff</A> command as in the example
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands:</p>
-<ul class="simple">
-<li>umin (energy)</li>
-<li>theta (angle)</li>
-<li>A (real number)</li>
-</ul>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands:
+</P>
+<UL><LI>umin (energy)
+<LI>theta (angle)
+<LI>A (real number) 
+</UL>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This dihedral style can only be used if LAMMPS was built with the
-USER-MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
-section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>,
-<code class="xref doc docutils literal"><span class="pre">angle_cosineshiftexp</span></code></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
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+<P><B>Restrictions:</B>
+</P>
+<P>This dihedral style can only be used if LAMMPS was built with the
+USER-MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
+section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dihedral_coeff.html">dihedral_coeff</A>,
+<A HREF = "angle_cosineshiftexp.html">angle_cosineshiftexp</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/dihedral_fourier.html b/doc/dihedral_fourier.html
index 98f2bfae85..f1b85a1692 100644
--- a/doc/dihedral_fourier.html
+++ b/doc/dihedral_fourier.html
@@ -1,256 +1,82 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-            <a href="Section_commands.html#comm">Commands</a>
-        
-      </li>
-  </ul>
-  <hr/>
-  
-</div>
-          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
-           <div itemprop="articleBody">
-            
-  <div class="section" id="dihedral-style-fourier-command">
-<span id="index-0"></span><h1>dihedral_style fourier command<a class="headerlink" href="#dihedral-style-fourier-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="dihedral-style-fourier-omp-command">
-<h1>dihedral_style fourier/omp command<a class="headerlink" href="#dihedral-style-fourier-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_style fourier
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_style fourier
-dihedral_coeff 1 3 -0.846200 3 0.0 7.578800 1 0 0.138000 2 -180.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>fourier</em> dihedral style uses the potential:</p>
-<img alt="_images/dihedral_fourier.jpg" class="align-center" src="_images/dihedral_fourier.jpg" />
-<p>The following coefficients must be defined for each dihedral type via the
-<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command as in the example above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li>m (integer &gt;=1)</li>
-<li>K1 (energy)</li>
-<li>n1 (integer &gt;= 0)</li>
-<li>d1 (degrees)</li>
-<li></li>
-<li>Km (energy)</li>
-<li>nm (integer &gt;= 0)</li>
-<li>dm (degrees)</li>
-</ul>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+
+
+<HR>
+
+<H3>dihedral_style fourier command 
+</H3>
+<H3>dihedral_style fourier/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>dihedral_style fourier 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>dihedral_style fourier
+dihedral_coeff 1 3 -0.846200 3 0.0 7.578800 1 0 0.138000 2 -180.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>fourier</I> dihedral style uses the potential:
+</P>
+<CENTER><IMG SRC = "Eqs/dihedral_fourier.jpg">
+</CENTER>
+<P>The following coefficients must be defined for each dihedral type via the
+<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command as in the example above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI>m (integer >=1)
+<LI>K1 (energy)
+<LI>n1 (integer >= 0)
+<LI>d1 (degrees)
+<LI>....
+<LI>Km (energy)
+<LI>nm (integer >= 0)
+<LI>dm (degrees) 
+</UL>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This angle style can only be used if LAMMPS was built with the
-USER_MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
-section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
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-    <p>
-        &copy; Copyright .
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+<P><B>Restrictions:</B>
+</P>
+<P>This angle style can only be used if LAMMPS was built with the
+USER_MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> 
+section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dihedral_coeff.html">dihedral_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/dihedral_harmonic.html b/doc/dihedral_harmonic.html
index d8d838420f..b4bc70655d 100644
--- a/doc/dihedral_harmonic.html
+++ b/doc/dihedral_harmonic.html
@@ -1,264 +1,90 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="dihedral-style-harmonic-command">
-<span id="index-0"></span><h1>dihedral_style harmonic command<a class="headerlink" href="#dihedral-style-harmonic-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="dihedral-style-harmonic-omp-command">
-<h1>dihedral_style harmonic/omp command<a class="headerlink" href="#dihedral-style-harmonic-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_style harmonic
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_style harmonic
-dihedral_coeff 1 80.0 1 2
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>harmonic</em> dihedral style uses the potential</p>
-<img alt="_images/dihedral_harmonic.jpg" class="align-center" src="_images/dihedral_harmonic.jpg" />
-<p>The following coefficients must be defined for each dihedral type via the
-<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command as in the example above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li>K (energy)</li>
-<li>d (+1 or -1)</li>
-<li>n (integer &gt;= 0)</li>
-</ul>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Here are important points to take note of when
+
+
+<HR>
+
+<H3>dihedral_style harmonic command 
+</H3>
+<H3>dihedral_style harmonic/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>dihedral_style harmonic 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>dihedral_style harmonic
+dihedral_coeff 1 80.0 1 2 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>harmonic</I> dihedral style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/dihedral_harmonic.jpg">
+</CENTER>
+<P>The following coefficients must be defined for each dihedral type via the
+<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command as in the example above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI>K (energy)
+<LI>d (+1 or -1)
+<LI>n (integer >= 0) 
+</UL>
+<P>IMPORTANT NOTE: Here are important points to take note of when
 defining LAMMPS dihedral coefficients for the harmonic style, so that
 they are compatible with how harmonic dihedrals are defined by other
-force fields:</p>
-</div>
-<ul class="simple">
-<li>The LAMMPS convention is that the trans position = 180 degrees, while
-in some force fields trans = 0 degrees.</li>
-<li>Some force fields reverse the sign convention on <em>d</em>.</li>
-<li>Some force fields let <em>n</em> be positive or negative which corresponds to
-<em>d</em> = 1 or -1 for the harmonic style.</li>
-</ul>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+force fields:
+</P>
+<UL><LI>The LAMMPS convention is that the trans position = 180 degrees, while
+in some force fields trans = 0 degrees. 
+
+<LI>Some force fields reverse the sign convention on <I>d</I>. 
+
+<LI>Some force fields let <I>n</I> be positive or negative which corresponds to
+<I>d</I> = 1 or -1 for the harmonic style. 
+</UL>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This dihedral style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
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\ No newline at end of file
+<P><B>Restrictions:</B>
+</P>
+<P>This dihedral style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dihedral_coeff.html">dihedral_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/dihedral_helix.html b/doc/dihedral_helix.html
index 1969d84e5a..461cbb399f 100644
--- a/doc/dihedral_helix.html
+++ b/doc/dihedral_helix.html
@@ -1,259 +1,91 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="dihedral-style-helix-command">
-<span id="index-0"></span><h1>dihedral_style helix command<a class="headerlink" href="#dihedral-style-helix-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="dihedral-style-helix-omp-command">
-<h1>dihedral_style helix/omp command<a class="headerlink" href="#dihedral-style-helix-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_style helix
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_style helix
-dihedral_coeff 1 80.0 100.0 40.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>helix</em> dihedral style uses the potential</p>
-<img alt="_images/dihedral_helix.jpg" class="align-center" src="_images/dihedral_helix.jpg" />
-<p>This coarse-grain dihedral potential is described in <a class="reference internal" href="#guo"><span>(Guo)</span></a>.
+
+
+<HR>
+
+<H3>dihedral_style helix command 
+</H3>
+<H3>dihedral_style helix/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>dihedral_style helix 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>dihedral_style helix
+dihedral_coeff 1 80.0 100.0 40.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>helix</I> dihedral style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/dihedral_helix.jpg">
+</CENTER>
+<P>This coarse-grain dihedral potential is described in <A HREF = "#Guo">(Guo)</A>.
 For dihedral angles in the helical region, the energy function is
 represented by a standard potential consisting of three minima, one
 corresponding to the trans (t) state and the other to gauche states
 (g+ and g-).  The paper describes how the A,B,C parameters are chosen
 so as to balance secondary (largely driven by local interactions) and
-tertiary structure (driven by long-range interactions).</p>
-<p>The following coefficients must be defined for each dihedral type via the
-<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command as in the example above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li>A (energy)</li>
-<li>B (energy)</li>
-<li>C (energy)</li>
-</ul>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+tertiary structure (driven by long-range interactions).
+</P>
+<P>The following coefficients must be defined for each dihedral type via the
+<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command as in the example above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI>A (energy)
+<LI>B (energy)
+<LI>C (energy) 
+</UL>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This dihedral style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="guo"><strong>(Guo)</strong> Guo and Thirumalai, Journal of Molecular Biology, 263, 323-43 (1996).</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
+<P><B>Restrictions:</B>
+</P>
+<P>This dihedral style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dihedral_coeff.html">dihedral_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
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+<A NAME = "Guo"></A>
 
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+<P><B>(Guo)</B> Guo and Thirumalai, Journal of Molecular Biology, 263, 323-43 (1996).
+</P>
+</HTML>
diff --git a/doc/dihedral_hybrid.html b/doc/dihedral_hybrid.html
index c1910ad46b..23960e40c8 100644
--- a/doc/dihedral_hybrid.html
+++ b/doc/dihedral_hybrid.html
@@ -1,275 +1,97 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="dihedral-style-hybrid-command">
-<span id="index-0"></span><h1>dihedral_style hybrid command<a class="headerlink" href="#dihedral-style-hybrid-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_style hybrid style1 style2 ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>style1,style2 = list of one or more dihedral styles</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_style hybrid harmonic helix
+
+
+<HR>
+
+<H3>dihedral_style hybrid command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>dihedral_style hybrid style1 style2 ... 
+</PRE>
+<UL><LI>style1,style2 = list of one or more dihedral styles 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>dihedral_style hybrid harmonic helix
 dihedral_coeff 1 harmonic 6.0 1 3
-dihedral_coeff 2* helix 10 10 10
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>hybrid</em> style enables the use of multiple dihedral styles in one
+dihedral_coeff 2* helix 10 10 10 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>hybrid</I> style enables the use of multiple dihedral styles in one
 simulation.  An dihedral style is assigned to each dihedral type.  For
 example, dihedrals in a polymer flow (of dihedral type 1) could be
-computed with a <em>harmonic</em> potential and dihedrals in the wall
-boundary (of dihedral type 2) could be computed with a <em>helix</em>
+computed with a <I>harmonic</I> potential and dihedrals in the wall
+boundary (of dihedral type 2) could be computed with a <I>helix</I>
 potential.  The assignment of dihedral type to style is made via the
-<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command or in the data file.</p>
-<p>In the dihedral_coeff commands, the name of a dihedral style must be
+<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command or in the data file.
+</P>
+<P>In the dihedral_coeff commands, the name of a dihedral style must be
 added after the dihedral type, with the remaining coefficients being
 those appropriate to that style.  In the example above, the 2
 dihedral_coeff commands set dihedrals of dihedral type 1 to be
-computed with a <em>harmonic</em> potential with coefficients 6.0, 1, 3 for
-K, d, n.  All other dihedral types (2-N) are computed with a <em>helix</em>
-potential with coefficients 10, 10, 10 for A, B, C.</p>
-<p>If dihedral coefficients are specified in the data file read via the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command, then the same rule applies.
-E.g. &#8220;harmonic&#8221; or &#8220;helix&#8221;, must be added after the dihedral type, for
-each line in the &#8220;Dihedral Coeffs&#8221; section, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>Dihedral Coeffs
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>1 harmonic 6.0 1 3
+computed with a <I>harmonic</I> potential with coefficients 6.0, 1, 3 for
+K, d, n.  All other dihedral types (2-N) are computed with a <I>helix</I>
+potential with coefficients 10, 10, 10 for A, B, C.
+</P>
+<P>If dihedral coefficients are specified in the data file read via the
+<A HREF = "read_data.html">read_data</A> command, then the same rule applies.
+E.g. "harmonic" or "helix", must be added after the dihedral type, for
+each line in the "Dihedral Coeffs" section, e.g.
+</P>
+<PRE>Dihedral Coeffs 
+</PRE>
+<PRE>1 harmonic 6.0 1 3
 2 helix 10 10 10
-...
-</pre></div>
-</div>
-<p>If <em>class2</em> is one of the dihedral hybrid styles, the same rule holds
+... 
+</PRE>
+<P>If <I>class2</I> is one of the dihedral hybrid styles, the same rule holds
 for specifying additional AngleTorsion (and EndBondTorsion, etc)
 coefficients either via the input script or in the data file.
-I.e. <em>class2</em> must be added to each line after the dihedral type.  For
+I.e. <I>class2</I> must be added to each line after the dihedral type.  For
 lines in the AngleTorsion (or EndBondTorsion, etc) section of the data
-file for dihedral types that are not <em>class2</em>, you must use an
-dihedral style of <em>skip</em> as a placeholder, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>AngleTorsion Coeffs
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>1 skip
+file for dihedral types that are not <I>class2</I>, you must use an
+dihedral style of <I>skip</I> as a placeholder, e.g.
+</P>
+<PRE>AngleTorsion Coeffs 
+</PRE>
+<PRE>1 skip
 2 class2 1.0 1.0 1.0 3.0 3.0 3.0 30.0 50.0
-...
-</pre></div>
-</div>
-<p>Note that it is not necessary to use the dihedral style <em>skip</em> in the
+... 
+</PRE>
+<P>Note that it is not necessary to use the dihedral style <I>skip</I> in the
 input script, since AngleTorsion (or EndBondTorsion, etc) coefficients
-need not be specified at all for dihedral types that are not <em>class2</em>.</p>
-<p>A dihedral style of <em>none</em> with no additional coefficients can be used
+need not be specified at all for dihedral types that are not <I>class2</I>.
+</P>
+<P>A dihedral style of <I>none</I> with no additional coefficients can be used
 in place of a dihedral style, either in a input script dihedral_coeff
 command or in the data file, if you desire to turn off interactions
-for specific dihedral types.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This dihedral style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
-<p>Unlike other dihedral styles, the hybrid dihedral style does not store
-dihedral coefficient info for individual sub-styles in a <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Thus when retarting a simulation from a
-restart file, you need to re-specify dihedral_coeff commands.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+for specific dihedral types.
+</P>
+<HR>
 
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+<P><B>Restrictions:</B>
+</P>
+<P>This dihedral style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+</P>
+<P>Unlike other dihedral styles, the hybrid dihedral style does not store
+dihedral coefficient info for individual sub-styles in a <A HREF = "restart.html">binary
+restart files</A>.  Thus when retarting a simulation from a
+restart file, you need to re-specify dihedral_coeff commands.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dihedral_coeff.html">dihedral_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/dihedral_multi_harmonic.html b/doc/dihedral_multi_harmonic.html
index 9fc9d7ac88..5557b772b4 100644
--- a/doc/dihedral_multi_harmonic.html
+++ b/doc/dihedral_multi_harmonic.html
@@ -1,252 +1,79 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="dihedral-style-multi-harmonic-command">
-<span id="index-0"></span><h1>dihedral_style multi/harmonic command<a class="headerlink" href="#dihedral-style-multi-harmonic-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="dihedral-style-multi-harmonic-omp-command">
-<h1>dihedral_style multi/harmonic/omp command<a class="headerlink" href="#dihedral-style-multi-harmonic-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_style multi/harmonic
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_style multi/harmonic
-dihedral_coeff 1 20 20 20 20 20
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>multi/harmonic</em> dihedral style uses the potential</p>
-<img alt="_images/dihedral_multi_harmonic.jpg" class="align-center" src="_images/dihedral_multi_harmonic.jpg" />
-<p>The following coefficients must be defined for each dihedral type via the
-<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command as in the example above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li>A1 (energy)</li>
-<li>A2 (energy)</li>
-<li>A3 (energy)</li>
-<li>A4 (energy)</li>
-<li>A5 (energy)</li>
-</ul>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+
+
+<HR>
+
+<H3>dihedral_style multi/harmonic command 
+</H3>
+<H3>dihedral_style multi/harmonic/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>dihedral_style multi/harmonic 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>dihedral_style multi/harmonic
+dihedral_coeff 1 20 20 20 20 20 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>multi/harmonic</I> dihedral style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/dihedral_multi_harmonic.jpg">
+</CENTER>
+<P>The following coefficients must be defined for each dihedral type via the
+<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command as in the example above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI>A1 (energy)
+<LI>A2 (energy)
+<LI>A3 (energy)
+<LI>A4 (energy)
+<LI>A5 (energy) 
+</UL>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This dihedral style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
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+<P><B>Restrictions:</B>
+</P>
+<P>This dihedral style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dihedral_coeff.html">dihedral_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/dihedral_nharmonic.html b/doc/dihedral_nharmonic.html
index 6450ec8f03..256ea0651a 100644
--- a/doc/dihedral_nharmonic.html
+++ b/doc/dihedral_nharmonic.html
@@ -1,253 +1,79 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-    <li>dihedral_style nharmonic command</li>
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-            
-  <div class="section" id="dihedral-style-nharmonic-command">
-<span id="index-0"></span><h1>dihedral_style nharmonic command<a class="headerlink" href="#dihedral-style-nharmonic-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="dihedral-style-nharmonic-omp-command">
-<h1>dihedral_style nharmonic/omp command<a class="headerlink" href="#dihedral-style-nharmonic-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_style nharmonic
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_style nharmonic
-dihedral_coeff 3 10.0 20.0 30.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>nharmonic</em> dihedral style uses the potential:</p>
-<img alt="_images/dihedral_nharmonic.jpg" class="align-center" src="_images/dihedral_nharmonic.jpg" />
-<p>The following coefficients must be defined for each dihedral type via the
-<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command as in the example above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li>n (integer &gt;=1)</li>
-<li>A1 (energy)</li>
-<li>A2 (energy)</li>
-<li>...</li>
-<li>An (energy)</li>
-</ul>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+
+
+<HR>
+
+<H3>dihedral_style nharmonic command 
+</H3>
+<H3>dihedral_style nharmonic/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>dihedral_style nharmonic 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>dihedral_style nharmonic
+dihedral_coeff 3 10.0 20.0 30.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>nharmonic</I> dihedral style uses the potential:
+</P>
+<CENTER><IMG SRC = "Eqs/dihedral_nharmonic.jpg">
+</CENTER>
+<P>The following coefficients must be defined for each dihedral type via the
+<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command as in the example above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI>n (integer >=1)
+<LI>A1 (energy)
+<LI>A2 (energy)
+<LI>...
+<LI>An (energy) 
+</UL>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This angle style can only be used if LAMMPS was built with the
-USER_MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
-section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
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\ No newline at end of file
+<P><B>Restrictions:</B>
+</P>
+<P>This angle style can only be used if LAMMPS was built with the
+USER_MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> 
+section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dihedral_coeff.html">dihedral_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/dihedral_none.html b/doc/dihedral_none.html
index 83dbd7d8a4..439ab77036 100644
--- a/doc/dihedral_none.html
+++ b/doc/dihedral_none.html
@@ -1,218 +1,34 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="dihedral-style-none-command">
-<span id="index-0"></span><h1>dihedral_style none command<a class="headerlink" href="#dihedral-style-none-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_style none
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_style none
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Using an dihedral style of none means dihedral forces are not
+
+
+<HR>
+
+<H3>dihedral_style none command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>dihedral_style none 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>dihedral_style none 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Using an dihedral style of none means dihedral forces are not
 computed, even if quadruplets of dihedral atoms were listed in the
-data file read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-<p><strong>Related commands:</strong> none</p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
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\ No newline at end of file
+data file read by the <A HREF = "read_data.html">read_data</A> command.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/dihedral_opls.html b/doc/dihedral_opls.html
index c509b8111a..133841c79c 100644
--- a/doc/dihedral_opls.html
+++ b/doc/dihedral_opls.html
@@ -1,261 +1,93 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="dihedral-style-opls-command">
-<span id="index-0"></span><h1>dihedral_style opls command<a class="headerlink" href="#dihedral-style-opls-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="dihedral-style-opls-kk-command">
-<h1>dihedral_style opls/kk command<a class="headerlink" href="#dihedral-style-opls-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="dihedral-style-opls-omp-command">
-<h1>dihedral_style opls/omp command<a class="headerlink" href="#dihedral-style-opls-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_style opls
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_style opls
+
+
+<HR>
+
+<H3>dihedral_style opls command 
+</H3>
+<H3>dihedral_style opls/kk command 
+</H3>
+<H3>dihedral_style opls/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>dihedral_style opls 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>dihedral_style opls
 dihedral_coeff 1 1.740 -0.157 0.279 0.00   # CT-CT-CT-CT
 dihedral_coeff 2 0.000 0.000 0.366 0.000   # CT-CT-CT-HC
-dihedral_coeff 3 0.000 0.000 0.318 0.000   # HC-CT-CT-HC
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>opls</em> dihedral style uses the potential</p>
-<img alt="_images/dihedral_opls.jpg" class="align-center" src="_images/dihedral_opls.jpg" />
-<p>Note that the usual 1/2 factor is not included in the K values.</p>
-<p>This dihedral potential is used in the OPLS force field and is
-described in <a class="reference internal" href="#watkins"><span>(Watkins)</span></a>.</p>
-<p>The following coefficients must be defined for each dihedral type via the
-<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command as in the example above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li>K1 (energy)</li>
-<li>K2 (energy)</li>
-<li>K3 (energy)</li>
-<li>K4 (energy)</li>
-</ul>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+dihedral_coeff 3 0.000 0.000 0.318 0.000   # HC-CT-CT-HC 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>opls</I> dihedral style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/dihedral_opls.jpg">
+</CENTER>
+<P>Note that the usual 1/2 factor is not included in the K values.
+</P>
+<P>This dihedral potential is used in the OPLS force field and is
+described in <A HREF = "#Watkins">(Watkins)</A>.
+</P>
+<P>The following coefficients must be defined for each dihedral type via the
+<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command as in the example above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI>K1 (energy)
+<LI>K2 (energy)
+<LI>K3 (energy)
+<LI>K4 (energy) 
+</UL>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This dihedral style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="watkins"><strong>(Watkins)</strong> Watkins and Jorgensen, J Phys Chem A, 105, 4118-4125 (2001).</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
+<P><B>Restrictions:</B>
+</P>
+<P>This dihedral style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dihedral_coeff.html">dihedral_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
-           </div>
-          </div>
-          <footer>
-  
+<A NAME = "Watkins"></A>
 
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
-</footer>
-
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
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\ No newline at end of file
+<P><B>(Watkins)</B> Watkins and Jorgensen, J Phys Chem A, 105, 4118-4125 (2001).
+</P>
+</HTML>
diff --git a/doc/dihedral_quadratic.html b/doc/dihedral_quadratic.html
index 6faaab69f4..2d6ffa43f1 100644
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+++ b/doc/dihedral_quadratic.html
@@ -1,253 +1,80 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="dihedral-style-quadratic-command">
-<span id="index-0"></span><h1>dihedral_style quadratic command<a class="headerlink" href="#dihedral-style-quadratic-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="dihedral-style-quadratic-omp-command">
-<h1>dihedral_style quadratic/omp command<a class="headerlink" href="#dihedral-style-quadratic-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_style quadratic
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_style quadratic
-dihedral_coeff 100.0 80.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>quadratic</em> dihedral style uses the potential:</p>
-<img alt="_images/dihedral_quadratic.jpg" class="align-center" src="_images/dihedral_quadratic.jpg" />
-<p>This dihedral potential can be used to keep a dihedral in a predefined
-value (cis=zero, right-hand convention is used).</p>
-<p>The following coefficients must be defined for each dihedral type via
-the <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command as in the example
+
+
+<HR>
+
+<H3>dihedral_style quadratic command 
+</H3>
+<H3>dihedral_style quadratic/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>dihedral_style quadratic 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>dihedral_style quadratic
+dihedral_coeff 100.0 80.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>quadratic</I> dihedral style uses the potential:
+</P>
+<CENTER><IMG SRC = "Eqs/dihedral_quadratic.jpg">
+</CENTER>
+<P>This dihedral potential can be used to keep a dihedral in a predefined
+value (cis=zero, right-hand convention is used).
+</P>
+<P>The following coefficients must be defined for each dihedral type via
+the <A HREF = "dihedral_coeff.html">dihedral_coeff</A> command as in the example
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands:</p>
-<ul class="simple">
-<li>K (energy/radian^2)</li>
-<li>phi0 (degrees)</li>
-</ul>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands:
+</P>
+<UL><LI>K (energy/radian^2) 
+<LI>phi0 (degrees) 
+</UL>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This angle style can only be used if LAMMPS was built with the
-USER_MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
-section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
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+<P><B>Restrictions:</B>
+</P>
+<P>This angle style can only be used if LAMMPS was built with the
+USER_MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> 
+section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dihedral_coeff.html">dihedral_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/dihedral_style.html b/doc/dihedral_style.html
index f186ee018b..0eb962eadc 100644
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+++ b/doc/dihedral_style.html
@@ -1,296 +1,121 @@
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-            
-  <div class="section" id="dihedral-style-command">
-<span id="index-0"></span><h1>dihedral_style command<a class="headerlink" href="#dihedral-style-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_style style
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>none</em> or <em>hybrid</em> or <em>charmm</em> or <em>class2</em> or <em>harmonic</em> or <em>helix</em> or         <em>multi/harmonic</em> or <em>opls</em></li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_style harmonic
+
+
+<HR>
+
+<H3>dihedral_style command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>dihedral_style style 
+</PRE>
+<UL><LI>style = <I>none</I> or <I>hybrid</I> or <I>charmm</I> or <I>class2</I> or <I>harmonic</I> or <I>helix</I> or         <I>multi/harmonic</I> or <I>opls</I> 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>dihedral_style harmonic
 dihedral_style multi/harmonic
-dihedral_style hybrid harmonic charmm
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Set the formula(s) LAMMPS uses to compute dihedral interactions
+dihedral_style hybrid harmonic charmm 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Set the formula(s) LAMMPS uses to compute dihedral interactions
 between quadruplets of atoms, which remain in force for the duration
 of the simulation.  The list of dihedral quadruplets is read in by a
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command
-from a data or restart file.</p>
-<p>Hybrid models where dihedrals are computed using different dihedral
-potentials can be setup using the <em>hybrid</em> dihedral style.</p>
-<p>The coefficients associated with a dihedral style can be specified in
-a data or restart file or via the <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>
-command.</p>
-<p>All dihedral potentials store their coefficient data in binary restart
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A> command
+from a data or restart file.
+</P>
+<P>Hybrid models where dihedrals are computed using different dihedral
+potentials can be setup using the <I>hybrid</I> dihedral style.
+</P>
+<P>The coefficients associated with a dihedral style can be specified in
+a data or restart file or via the <A HREF = "dihedral_coeff.html">dihedral_coeff</A>
+command.
+</P>
+<P>All dihedral potentials store their coefficient data in binary restart
 files which means dihedral_style and
-<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> commands do not need to be
+<A HREF = "dihedral_coeff.html">dihedral_coeff</A> commands do not need to be
 re-specified in an input script that restarts a simulation.  See the
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for details on how to do
-this.  The one exception is that dihedral_style <em>hybrid</em> only stores
+<A HREF = "read_restart.html">read_restart</A> command for details on how to do
+this.  The one exception is that dihedral_style <I>hybrid</I> only stores
 the list of sub-styles in the restart file; dihedral coefficients need
-to be re-specified.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">When both a dihedral and pair style is defined, the
-<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command often needs to be used to
+to be re-specified.
+</P>
+<P>IMPORTANT NOTE: When both a dihedral and pair style is defined, the
+<A HREF = "special_bonds.html">special_bonds</A> command often needs to be used to
 turn off (or weight) the pairwise interaction that would otherwise
-exist between 4 bonded atoms.</p>
-</div>
-<p>In the formulas listed for each dihedral style, <em>phi</em> is the torsional
+exist between 4 bonded atoms.
+</P>
+<P>In the formulas listed for each dihedral style, <I>phi</I> is the torsional
 angle defined by the quadruplet of atoms.  This angle has a sign
-convention as shown in this diagram:</p>
-<img alt="_images/dihedral_sign.jpg" class="align-center" src="_images/dihedral_sign.jpg" />
-<p>where the I,J,K,L ordering of the 4 atoms that define the dihedral
-is from left to right.</p>
-<p>This sign convention effects several of the dihedral styles listed
+convention as shown in this diagram:
+</P>
+<CENTER><IMG SRC = "Eqs/dihedral_sign.jpg">
+</CENTER>
+<P>where the I,J,K,L ordering of the 4 atoms that define the dihedral
+is from left to right.
+</P>
+<P>This sign convention effects several of the dihedral styles listed
 below (e.g. charmm, helix) in the sense that the energy formula
 depends on the sign of phi, which may be reflected in the value of the
-coefficients you specify.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">When comparing the formulas and coefficients for
+coefficients you specify.
+</P>
+<P>IMPORTANT NOTE: When comparing the formulas and coefficients for
 various LAMMPS dihedral styles with dihedral equations defined by
 other force fields, note that some force field implementations
-divide/multiply the energy prefactor <em>K</em> by the multiple number of
+divide/multiply the energy prefactor <I>K</I> by the multiple number of
 torsions that contain the J-K bond in an I-J-K-L torsion.  LAMMPS does
 not do this, i.e. the listed dihedral equation applies to each
-individual dihedral.  Thus you need to define <em>K</em> appropriately via
-the <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command to account for this
-difference if necessary.</p>
-</div>
-<hr class="docutils" />
-<p>Here is an alphabetic list of dihedral styles defined in LAMMPS.  Click on
+individual dihedral.  Thus you need to define <I>K</I> appropriately via
+the <A HREF = "dihedral_coeff.html">dihedral_coeff</A> command to account for this
+difference if necessary.
+</P>
+<HR>
+
+<P>Here is an alphabetic list of dihedral styles defined in LAMMPS.  Click on
 the style to display the formula it computes and coefficients
-specified by the associated <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command.</p>
-<p>Note that there are also additional dihedral styles submitted by users
+specified by the associated <A HREF = "dihedral_coeff.html">dihedral_coeff</A> command.
+</P>
+<P>Note that there are also additional dihedral styles submitted by users
 which are included in the LAMMPS distribution.  The list of these with
 links to the individual styles are given in the dihedral section of
-<a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
-<ul class="simple">
-<li><a class="reference internal" href="dihedral_none.html"><em>dihedral_style none</em></a> - turn off dihedral interactions</li>
-<li><a class="reference internal" href="dihedral_hybrid.html"><em>dihedral_style hybrid</em></a> - define multiple styles of dihedral interactions</li>
-<li><a class="reference internal" href="dihedral_charmm.html"><em>dihedral_style charmm</em></a> - CHARMM dihedral</li>
-<li><a class="reference internal" href="dihedral_class2.html"><em>dihedral_style class2</em></a> - COMPASS (class 2) dihedral</li>
-<li><a class="reference internal" href="dihedral_harmonic.html"><em>dihedral_style harmonic</em></a> - harmonic dihedral</li>
-<li><a class="reference internal" href="dihedral_helix.html"><em>dihedral_style helix</em></a> - helix dihedral</li>
-<li><a class="reference internal" href="dihedral_multi_harmonic.html"><em>dihedral_style multi/harmonic</em></a> - multi-harmonic dihedral</li>
-<li><a class="reference internal" href="dihedral_opls.html"><em>dihedral_style opls</em></a> - OPLS dihedral</li>
-</ul>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>Dihedral styles can only be set for atom styles that allow dihedrals
-to be defined.</p>
-<p>Most dihedral styles are part of the MOLECULE package.  They are only
-enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.
+<A HREF = "Section_commands.html#cmd_5">this page</A>.
+</P>
+<UL><LI><A HREF = "dihedral_none.html">dihedral_style none</A> - turn off dihedral interactions
+<LI><A HREF = "dihedral_hybrid.html">dihedral_style hybrid</A> - define multiple styles of dihedral interactions 
+</UL>
+<UL><LI><A HREF = "dihedral_charmm.html">dihedral_style charmm</A> - CHARMM dihedral
+<LI><A HREF = "dihedral_class2.html">dihedral_style class2</A> - COMPASS (class 2) dihedral
+<LI><A HREF = "dihedral_harmonic.html">dihedral_style harmonic</A> - harmonic dihedral
+<LI><A HREF = "dihedral_helix.html">dihedral_style helix</A> - helix dihedral
+<LI><A HREF = "dihedral_multi_harmonic.html">dihedral_style multi/harmonic</A> - multi-harmonic dihedral
+<LI><A HREF = "dihedral_opls.html">dihedral_style opls</A> - OPLS dihedral 
+</UL>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>Dihedral styles can only be set for atom styles that allow dihedrals
+to be defined.
+</P>
+<P>Most dihedral styles are part of the MOLECULE package.  They are only
+enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
 The doc pages for individual dihedral potentials tell if it is part of
-a package.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>dihedral_style none</p>
-</div>
-</div>
-
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+a package.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dihedral_coeff.html">dihedral_coeff</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>dihedral_style none
+</P>
+</HTML>
diff --git a/doc/dihedral_table.html b/doc/dihedral_table.html
index edd61be1d3..754bac683e 100644
--- a/doc/dihedral_table.html
+++ b/doc/dihedral_table.html
@@ -1,223 +1,105 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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-            
-  <div class="section" id="dihedral-style-table-command">
-<span id="index-0"></span><h1>dihedral_style table command<a class="headerlink" href="#dihedral-style-table-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="dihedral-style-table-omp-command">
-<h1>dihedral_style table/omp command<a class="headerlink" href="#dihedral-style-table-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_style table style Ntable
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>linear</em> or <em>spline</em> = method of interpolation</li>
-<li>Ntable = size of the internal lookup table</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dihedral_style table spline 400
+
+
+<HR>
+
+<H3>dihedral_style table command 
+</H3>
+<H3>dihedral_style table/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>dihedral_style table style Ntable 
+</PRE>
+<UL><LI>style = <I>linear</I> or <I>spline</I> = method of interpolation
+<LI>Ntable = size of the internal lookup table 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>dihedral_style table spline 400
 dihedral_style table linear 1000
 dihedral_coeff 1 file.table DIH_TABLE1
-dihedral_coeff 2 file.table DIH_TABLE2
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>table</em> dihedral style creates interpolation tables of length
-<em>Ntable</em> from dihedral potential and derivative values listed in a
-file(s) as a function of the dihedral angle &#8220;phi&#8221;.  The files are read
-by the <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command.</p>
-<p>The interpolation tables are created by fitting cubic splines to the
+dihedral_coeff 2 file.table DIH_TABLE2 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>table</I> dihedral style creates interpolation tables of length
+<I>Ntable</I> from dihedral potential and derivative values listed in a
+file(s) as a function of the dihedral angle "phi".  The files are read
+by the <A HREF = "dihedral_coeff.html">dihedral_coeff</A> command.
+</P>
+<P>The interpolation tables are created by fitting cubic splines to the
 file values and interpolating energy and derivative values at each of
-<em>Ntable</em> dihedral angles. During a simulation, these tables are used
+<I>Ntable</I> dihedral angles. During a simulation, these tables are used
 to interpolate energy and force values on individual atoms as
-needed. The interpolation is done in one of 2 styles: <em>linear</em> or
-<em>spline</em>.</p>
-<p>For the <em>linear</em> style, the dihedral angle (phi) is used to find 2
+needed. The interpolation is done in one of 2 styles: <I>linear</I> or
+<I>spline</I>.
+</P>
+<P>For the <I>linear</I> style, the dihedral angle (phi) is used to find 2
 surrounding table values from which an energy or its derivative is
-computed by linear interpolation.</p>
-<p>For the <em>spline</em> style, cubic spline coefficients are computed and
-stored at each of the <em>Ntable</em> evenly-spaced values in the
+computed by linear interpolation.
+</P>
+<P>For the <I>spline</I> style, cubic spline coefficients are computed and
+stored at each of the <I>Ntable</I> evenly-spaced values in the
 interpolated table.  For a given dihedral angle (phi), the appropriate
 coefficients are chosen from this list, and a cubic polynomial is used
-to compute the energy and the derivative at this angle.</p>
-<p>The following coefficients must be defined for each dihedral type via
-the <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command as in the example
-above.</p>
-<ul class="simple">
-<li>filename</li>
-<li>keyword</li>
-</ul>
-<p>The filename specifies a file containing tabulated energy and
+to compute the energy and the derivative at this angle.
+</P>
+<P>The following coefficients must be defined for each dihedral type via
+the <A HREF = "dihedral_coeff.html">dihedral_coeff</A> command as in the example
+above.
+</P>
+<UL><LI>filename
+<LI>keyword 
+</UL>
+<P>The filename specifies a file containing tabulated energy and
 derivative values. The keyword specifies a section of the file.  The
-format of this file is described below.</p>
-<hr class="docutils" />
-<p>The format of a tabulated file is as follows (without the
+format of this file is described below.
+</P>
+<HR>
+
+<P>The format of a tabulated file is as follows (without the
 parenthesized comments).  It can begin with one or more comment
-or blank lines.</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="c"># Table of the potential and its negative derivative</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>DIH_TABLE1                   (keyword is the first text on line)
+or blank lines.
+</P>
+<PRE># Table of the potential and its negative derivative  
+</PRE>
+<PRE>DIH_TABLE1                   (keyword is the first text on line)
 N 30 DEGREES                 (N, NOF, DEGREES, RADIANS, CHECKU/F)
                              (blank line)
 1 -168.0 -1.40351172223 -0.0423346818422
 2 -156.0 -1.70447981034 -0.00811786522531
 3 -144.0 -1.62956100432 0.0184129719987
 ...
-30 180.0 -0.707106781187 -0.0719306095245
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre><span class="c"># Example 2: table of the potential. Forces omitted</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>DIH_TABLE2
-N 30 NOF CHECKU testU.dat CHECKF testF.dat
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>1 -168.0 -1.40351172223
+30 180.0 -0.707106781187 -0.0719306095245 
+</PRE>
+<PRE># Example 2: table of the potential. Forces omitted 
+</PRE>
+<PRE>DIH_TABLE2
+N 30 NOF CHECKU testU.dat CHECKF testF.dat 
+</PRE>
+<PRE>1 -168.0 -1.40351172223
 2 -156.0 -1.70447981034
 3 -144.0 -1.62956100432
 ...
-30 180.0 -0.707106781187
-</pre></div>
-</div>
-<p>A section begins with a non-blank line whose 1st character is not a
-&#8220;#&#8221;; blank lines or lines starting with &#8220;#&#8221; can be used as comments
+30 180.0 -0.707106781187 
+</PRE>
+<P>A section begins with a non-blank line whose 1st character is not a
+"#"; blank lines or lines starting with "#" can be used as comments
 between sections. The first line begins with a keyword which
 identifies the section. The line can contain additional text, but the
 initial text must match the argument specified in the
-<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command. The next line lists (in
+<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command. The next line lists (in
 any order) one or more parameters for the table. Each parameter is a
-keyword followed by one or more numeric values.</p>
-<p>Following a blank line, the next N lines list the tabulated values. On
+keyword followed by one or more numeric values.
+</P>
+<P>Following a blank line, the next N lines list the tabulated values. On
 each line, the 1st value is the index from 1 to N, the 2nd value is
 the angle value, the 3rd value is the energy (in energy units), and
 the 4th is -dE/d(phi) also in energy units). The 3rd term is the
@@ -226,151 +108,104 @@ term (when present) is the negative derivative of the energy with
 respect to the angle (in degrees, or radians depending on whether the
 user selected DEGREES or RADIANS).  Thus the units of the last term
 are still energy, not force. The dihedral angle values must increase
-from one line to the next.</p>
-<p>Dihedral table splines are cyclic.  There is no discontinuity at 180
+from one line to the next.
+</P>
+<P>Dihedral table splines are cyclic.  There is no discontinuity at 180
 degrees (or at any other angle).  Although in the examples above, the
 angles range from -180 to 180 degrees, in general, the first angle in
 the list can have any value (positive, zero, or negative).  However
-the <em>range</em> of angles represented in the table must be <em>strictly</em> less
+the <I>range</I> of angles represented in the table must be <I>strictly</I> less
 than 360 degrees (2pi radians) to avoid angle overlap.  (You may not
 supply entries in the table for both 180 and -180, for example.)  If
-the user&#8217;s table covers only a narrow range of dihedral angles,
-strange numerical behavior can occur in the large remaining gap.</p>
-<p><strong>Parameters:</strong></p>
-<p>The parameter &#8220;N&#8221; is required and its value is the number of table
+the user's table covers only a narrow range of dihedral angles,
+strange numerical behavior can occur in the large remaining gap.
+</P>
+<P><B>Parameters:</B>
+</P>
+<P>The parameter "N" is required and its value is the number of table
 entries that follow. Note that this may be different than the N
-specified in the <a class="reference internal" href="dihedral_style.html"><em>dihedral_style table</em></a> command.
-Let <em>Ntable</em> is the number of table entries requested dihedral_style
-command, and let <em>Nfile</em> be the parameter following &#8220;N&#8221; in the
-tabulated file (&#8220;30&#8221; in the sparse example above).  What LAMMPS does
-is a preliminary interpolation by creating splines using the <em>Nfile</em>
+specified in the <A HREF = "dihedral_style.html">dihedral_style table</A> command.
+Let <I>Ntable</I> is the number of table entries requested dihedral_style
+command, and let <I>Nfile</I> be the parameter following "N" in the
+tabulated file ("30" in the sparse example above).  What LAMMPS does
+is a preliminary interpolation by creating splines using the <I>Nfile</I>
 tabulated values as nodal points.  It uses these to interpolate as
-needed to generate energy and derivative values at <em>Ntable</em> different
+needed to generate energy and derivative values at <I>Ntable</I> different
 points (which are evenly spaced over a 360 degree range, even if the
-angles in the file are not).  The resulting tables of length <em>Ntable</em>
+angles in the file are not).  The resulting tables of length <I>Ntable</I>
 are then used as described above, when computing energy and force for
 individual dihedral angles and their atoms.  This means that if you
-want the interpolation tables of length <em>Ntable</em> to match exactly what
+want the interpolation tables of length <I>Ntable</I> to match exactly what
 is in the tabulated file (with effectively nopreliminary
-interpolation), you should set <em>Ntable</em> = <em>Nfile</em>.  To insure the
-nodal points in the user&#8217;s file are aligned with the interpolated
+interpolation), you should set <I>Ntable</I> = <I>Nfile</I>.  To insure the
+nodal points in the user's file are aligned with the interpolated
 table entries, the angles in the table should be integer multiples of
-360/<em>Ntable</em> degrees, or 2*PI/<em>Ntable</em> radians (depending on your
-choice of angle units).</p>
-<p>The optional &#8220;NOF&#8221; keyword allows the user to omit the forces
+360/<I>Ntable</I> degrees, or 2*PI/<I>Ntable</I> radians (depending on your
+choice of angle units).
+</P>
+<P>The optional "NOF" keyword allows the user to omit the forces
 (negative energy derivatives) from the table file (normally located in
 the 4th column).  In their place, forces will be calculated
 automatically by differentiating the potential energy function
 indicated by the 3rd column of the table (using either linear or
-spline interpolation).</p>
-<p>The optional &#8220;DEGREES&#8221; keyword allows the user to specify angles in
-degrees instead of radians (default).</p>
-<p>The optional &#8220;RADIANS&#8221; keyword allows the user to specify angles in
+spline interpolation).
+</P>
+<P>The optional "DEGREES" keyword allows the user to specify angles in
+degrees instead of radians (default).
+</P>
+<P>The optional "RADIANS" keyword allows the user to specify angles in
 radians instead of degrees.  (Note: This changes the way the forces
-are scaled in the 4th column of the data file.)</p>
-<p>The optional &#8220;CHECKU&#8221; keyword is followed by a filename.  This allows
-the user to save all of the the <em>Ntable</em> different entries in the
+are scaled in the 4th column of the data file.)
+</P>
+<P>The optional "CHECKU" keyword is followed by a filename.  This allows
+the user to save all of the the <I>Ntable</I> different entries in the
 interpolated energy table to a file to make sure that the interpolated
-function agrees with the user&#8217;s expectations.  (Note: You can
-temporarily increase the <em>Ntable</em> parameter to a high value for this
-purpose.  &#8220;<em>Ntable</em>&#8221; is explained above.)</p>
-<p>The optional &#8220;CHECKF&#8221; keyword is analogous to the &#8220;CHECKU&#8221; keyword.
+function agrees with the user's expectations.  (Note: You can
+temporarily increase the <I>Ntable</I> parameter to a high value for this
+purpose.  "<I>Ntable</I>" is explained above.)
+</P>
+<P>The optional "CHECKF" keyword is analogous to the "CHECKU" keyword.
 It is followed by a filename, and it allows the user to check the
 interpolated force table.  This option is available even if the user
-selected the &#8220;NOF&#8221; option.</p>
-<p>Note that one file can contain many sections, each with a tabulated
+selected the "NOF" option.
+</P>
+<P>Note that one file can contain many sections, each with a tabulated
 potential. LAMMPS reads the file section by section until it finds one
-that matches the specified keyword.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+that matches the specified keyword.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-6"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This dihedral style can only be used if LAMMPS was built with the
-USER-MISC package.  See the <span class="xref std std-ref">Making LAMMPS</span>
-section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This dihedral style can only be used if LAMMPS was built with the
+USER-MISC package.  See the <A HREF = "Section_start.html#2_3">Making LAMMPS</A>
+section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dihedral_coeff.html">dihedral_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/dimension.html b/doc/dimension.html
index 17dee72b0a..65099ab255 100644
--- a/doc/dimension.html
+++ b/doc/dimension.html
@@ -1,240 +1,53 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="dimension-command">
-<span id="index-0"></span><h1>dimension command<a class="headerlink" href="#dimension-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dimension N
-</pre></div>
-</div>
-<ul class="simple">
-<li>N = 2 or 3</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dimension 2
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Set the dimensionality of the simulation.  By default LAMMPS runs 3d
+
+
+<HR>
+
+<H3>dimension command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>dimension N 
+</PRE>
+<UL><LI>N = 2 or 3 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>dimension 2 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Set the dimensionality of the simulation.  By default LAMMPS runs 3d
 simulations.  To run a 2d simulation, this command should be used
 prior to setting up a simulation box via the
-<a class="reference internal" href="create_box.html"><em>create_box</em></a> or <a class="reference internal" href="read_data.html"><em>read_data</em></a> commands.
-Restart files also store this setting.</p>
-<p>See the discussion in <a class="reference internal" href="Section_howto.html"><em>Section_howto</em></a> for
-additional instructions on how to run 2d simulations.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Some models in LAMMPS treat particles as finite-size
+<A HREF = "create_box.html">create_box</A> or <A HREF = "read_data.html">read_data</A> commands.
+Restart files also store this setting.
+</P>
+<P>See the discussion in <A HREF = "Section_howto.html">Section_howto</A> for
+additional instructions on how to run 2d simulations.
+</P>
+<P>IMPORTANT NOTE: Some models in LAMMPS treat particles as finite-size
 spheres or ellipsoids, as opposed to point particles.  In 2d, the
 particles will still be spheres or ellipsoids, not circular disks or
-ellipses, meaning their moment of inertia will be the same as in 3d.</p>
-</div>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command must be used before the simulation box is defined by a
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="create_box.html"><em>create_box</em></a> command.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_enforce2d.html"><em>fix enforce2d</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dimension 3
-</pre></div>
-</div>
-</div>
-</div>
-
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+ellipses, meaning their moment of inertia will be the same as in 3d.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This command must be used before the simulation box is defined by a
+<A HREF = "read_data.html">read_data</A> or <A HREF = "create_box.html">create_box</A> command.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_enforce2d.html">fix enforce2d</A>
+</P>
+<P><B>Default:</B>
+</P>
+<PRE>dimension 3 
+</PRE>
+</HTML>
diff --git a/doc/displace_atoms.html b/doc/displace_atoms.html
index d769595eda..4906a78c5e 100644
--- a/doc/displace_atoms.html
+++ b/doc/displace_atoms.html
@@ -1,306 +1,125 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="displace-atoms-command">
-<span id="index-0"></span><h1>displace_atoms command<a class="headerlink" href="#displace-atoms-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>displace_atoms group-ID style args keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>group-ID = ID of group of atoms to displace</li>
-<li>style = <em>move</em> or <em>ramp</em> or <em>random</em> or <em>rotate</em></li>
-</ul>
-<pre class="literal-block">
-<em>move</em> args = delx dely delz
+
+
+<HR>
+
+<H3>displace_atoms command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>displace_atoms group-ID style args keyword value ... 
+</PRE>
+<UL><LI>group-ID = ID of group of atoms to displace 
+
+<LI>style = <I>move</I> or <I>ramp</I> or <I>random</I> or <I>rotate</I> 
+
+<PRE>  <I>move</I> args = delx dely delz
     delx,dely,delz = distance to displace in each dimension (distance units)
-  <em>ramp</em> args = ddim dlo dhi dim clo chi
-    ddim = <em>x</em> or <em>y</em> or <em>z</em>
+  <I>ramp</I> args = ddim dlo dhi dim clo chi
+    ddim = <I>x</I> or <I>y</I> or <I>z</I>
     dlo,dhi = displacement distance between dlo and dhi (distance units)
-    dim = <em>x</em> or <em>y</em> or <em>z</em>
+    dim = <I>x</I> or <I>y</I> or <I>z</I>
     clo,chi = lower and upper bound of domain to displace (distance units)
-  <em>random</em> args = dx dy dz seed
+  <I>random</I> args = dx dy dz seed
     dx,dy,dz = random displacement magnitude in each dimension (distance units)
     seed = random # seed (positive integer)
-  <em>rotate</em> args = Px Py Pz Rx Ry Rz theta
+  <I>rotate</I> args = Px Py Pz Rx Ry Rz theta
     Px,Py,Pz = origin point of axis of rotation (distance units)
     Rx,Ry,Rz = axis of rotation vector
-    theta = angle of rotation (degrees)
-</pre>
-<ul class="simple">
-<li>zero or more keyword/value pairs may be appended</li>
-</ul>
-<pre class="literal-block">
-keyword = <em>units</em>
-    value = <em>box</em> or <em>lattice</em>
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>displace_atoms top move 0 -5 0 units box
-displace_atoms flow ramp x 0.0 5.0 y 2.0 20.5
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Displace a group of atoms.  This can be used to move atoms a large
+    theta = angle of rotation (degrees) 
+</PRE>
+<LI>zero or more keyword/value pairs may be appended 
+
+<PRE>  keyword = <I>units</I>
+    value = <I>box</I> or <I>lattice</I> 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>displace_atoms top move 0 -5 0 units box
+displace_atoms flow ramp x 0.0 5.0 y 2.0 20.5 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Displace a group of atoms.  This can be used to move atoms a large
 distance before beginning a simulation or to randomize atoms initially
 on a lattice.  For example, in a shear simulation, an initial strain
 can be imposed on the system.  Or two groups of atoms can be brought
-into closer proximity.</p>
-<p>The <em>move</em> style displaces the group of atoms by the specified 3d
-distance.</p>
-<p>The <em>ramp</em> style displaces atoms a variable amount in one dimension
-depending on the atom&#8217;s coordinate in a (possibly) different
+into closer proximity.
+</P>
+<P>The <I>move</I> style displaces the group of atoms by the specified 3d
+distance.
+</P>
+<P>The <I>ramp</I> style displaces atoms a variable amount in one dimension
+depending on the atom's coordinate in a (possibly) different
 dimension.  For example, the second example command displaces atoms in
 the x-direction an amount between 0.0 and 5.0 distance units.  Each
-atom&#8217;s displacement depends on the fractional distance its y
+atom's displacement depends on the fractional distance its y
 coordinate is between 2.0 and 20.5.  Atoms with y-coordinates outside
-those bounds will be moved the minimum (0.0) or maximum (5.0) amount.</p>
-<p>The <em>random</em> style independently moves each atom in the group by a
+those bounds will be moved the minimum (0.0) or maximum (5.0) amount.
+</P>
+<P>The <I>random</I> style independently moves each atom in the group by a
 random displacement, uniformly sampled from a value between -dx and
 +dx in the x dimension, and similarly for y and z.  Random numbers are
 used in such a way that the displacement of a particular atom is the
-same, regardless of how many processors are being used.</p>
-<p>The <em>rotate</em> style rotates each atom in the group by the angle <em>theta</em>
-around a rotation axis <em>R</em> = (Rx,Ry,Rz) that goes thru a point <em>P</em> =
+same, regardless of how many processors are being used.
+</P>
+<P>The <I>rotate</I> style rotates each atom in the group by the angle <I>theta</I>
+around a rotation axis <I>R</I> = (Rx,Ry,Rz) that goes thru a point <I>P</I> =
 (Px,Py,Pz).  The direction of rotation for the atoms around the
 rotation axis is consistent with the right-hand rule: if your
-right-hand&#8217;s thumb points along <em>R</em>, then your fingers wrap around the
-axis in the direction of positive theta.</p>
-<p>Distance units for displacements and the origin point of the <em>rotate</em>
-style are determined by the setting of <em>box</em> or <em>lattice</em> for the
-<em>units</em> keyword.  <em>Box</em> means distance units as defined by the
-<a class="reference internal" href="units.html"><em>units</em></a> command - e.g. Angstroms for <em>real</em> units.
-<em>Lattice</em> means distance units are in lattice spacings.  The
-<a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have been previously used to
-define the lattice spacing.</p>
-<hr class="docutils" />
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Care should be taken not to move atoms on top of other
+right-hand's thumb points along <I>R</I>, then your fingers wrap around the
+axis in the direction of positive theta.
+</P>
+<P>Distance units for displacements and the origin point of the <I>rotate</I>
+style are determined by the setting of <I>box</I> or <I>lattice</I> for the
+<I>units</I> keyword.  <I>Box</I> means distance units as defined by the
+<A HREF = "units.html">units</A> command - e.g. Angstroms for <I>real</I> units.
+<I>Lattice</I> means distance units are in lattice spacings.  The
+<A HREF = "lattice.html">lattice</A> command must have been previously used to
+define the lattice spacing.
+</P>
+<HR>
+
+<P>IMPORTANT NOTE: Care should be taken not to move atoms on top of other
 atoms.  After the move, atoms are remapped into the periodic
 simulation box if needed, and any shrink-wrap boundary conditions (see
-the <a class="reference internal" href="boundary.html"><em>boundary</em></a> command) are enforced which may change
+the <A HREF = "boundary.html">boundary</A> command) are enforced which may change
 the box size.  Other than this effect, this command does not change
 the size or shape of the simulation box.  See the
-<a class="reference internal" href="change_box.html"><em>change_box</em></a> command if that effect is desired.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Atoms can be moved arbitrarily long distances by this
+<A HREF = "change_box.html">change_box</A> command if that effect is desired.
+</P>
+<P>IMPORTANT NOTE: Atoms can be moved arbitrarily long distances by this
 command.  If the simulation box is non-periodic and shrink-wrapped
-(see the <a class="reference internal" href="boundary.html"><em>boundary</em></a> command), this can change its size
+(see the <A HREF = "boundary.html">boundary</A> command), this can change its size
 or shape.  This is not a problem, except that the mapping of
 processors to the simulation box is not changed by this command from
-its initial 3d configuration; see the <a class="reference internal" href="processors.html"><em>processors</em></a>
+its initial 3d configuration; see the <A HREF = "processors.html">processors</A>
 command.  Thus, if the box size/shape changes dramatically, the
 mapping of processors to the simulation box may not end up as optimal
-as the initial mapping attempted to be.</p>
-</div>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>You cannot rotate around any rotation vector except the z-axis for a
-2d simulation.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="lattice.html"><em>lattice</em></a>, <a class="reference internal" href="change_box.html"><em>change_box</em></a>,
-<a class="reference internal" href="fix_move.html"><em>fix_move</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are units = lattice.</p>
-</div>
-</div>
+as the initial mapping attempted to be.
+</P>
+<HR>
 
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+<P><B>Restrictions:</B>
+</P>
+<P>You cannot rotate around any rotation vector except the z-axis for a
+2d simulation.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "lattice.html">lattice</A>, <A HREF = "change_box.html">change_box</A>,
+<A HREF = "fix_move.html">fix_move</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are units = lattice.
+</P>
+</HTML>
diff --git a/doc/dump.html b/doc/dump.html
index 2b8d87e770..05256568a7 100644
--- a/doc/dump.html
+++ b/doc/dump.html
@@ -1,201 +1,78 @@
+<HTML>
+<CENTER> <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="dump-command">
-<span id="index-0"></span><h1>dump command<a class="headerlink" href="#dump-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="dump-image-command">
-<h1><a class="reference internal" href="dump_image.html"><em>dump image</em></a> command<a class="headerlink" href="#dump-image-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="dump-movie-command">
-<h1><a class="reference internal" href="dump_image.html"><em>dump movie</em></a> command<a class="headerlink" href="#dump-movie-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="dump-molfile-command">
-<h1><a class="reference internal" href="dump_molfile.html"><em>dump molfile</em></a> command<a class="headerlink" href="#dump-molfile-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dump ID group-ID style N file args
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID = user-assigned name for the dump</li>
-<li>group-ID = ID of the group of atoms to be dumped</li>
-<li>style = <em>atom</em> or <em>atom/mpiio</em> or <em>cfg</em> or <em>cfg/mpiio</em> or <em>dcd</em> or <em>xtc</em> or <em>xyz</em> or <em>xyz/mpiio</em> or <em>image</em> or <em>movie</em> or <em>molfile</em> or <em>local</em> or <em>custom</em> or <em>custom/mpiio</em></li>
-<li>N = dump every this many timesteps</li>
-<li>file = name of file to write dump info to</li>
-<li>args = list of arguments for a particular style</li>
-</ul>
-<pre class="literal-block">
-<em>atom</em> args = none
-  <em>atom/mpiio</em> args = none
-  <em>cfg</em> args = same as <em>custom</em> args, see below
-  <em>cfg/mpiio</em> args = same as <em>custom</em> args, see below
-  <em>dcd</em> args = none
-  <em>xtc</em> args = none
-  <em>xyz</em> args = none
-</pre>
-<pre class="literal-block">
-<em>xyz/mpiio</em> args = none
-</pre>
-<pre class="literal-block">
-<em>image</em> args = discussed on <a class="reference internal" href="dump_image.html"><em>dump image</em></a> doc page
-</pre>
-<pre class="literal-block">
-<em>movie</em> args = discussed on <a class="reference internal" href="dump_image.html"><em>dump image</em></a> doc page
-</pre>
-<pre class="literal-block">
-<em>molfile</em> args = discussed on <a class="reference internal" href="dump_molfile.html"><em>dump molfile</em></a> doc page
-</pre>
-<pre class="literal-block">
-<em>local</em> args = list of local attributes
+
+
+<HR>
+
+<H3>dump command 
+</H3>
+<H3><A HREF = "dump_image.html">dump image</A> command 
+</H3>
+<H3><A HREF = "dump_image.html">dump movie</A> command 
+</H3>
+<H3><A HREF = "dump_molfile.html">dump molfile</A> command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>dump ID group-ID style N file args 
+</PRE>
+<UL><LI>ID = user-assigned name for the dump 
+
+<LI>group-ID = ID of the group of atoms to be dumped 
+
+<LI>style = <I>atom</I> or <I>atom/mpiio</I> or <I>cfg</I> or <I>cfg/mpiio</I> or <I>dcd</I> or <I>xtc</I> or <I>xyz</I> or <I>xyz/mpiio</I> or <I>image</I> or <I>movie</I> or <I>molfile</I> or <I>local</I> or <I>custom</I> or <I>custom/mpiio</I> 
+
+<LI>N = dump every this many timesteps 
+
+<LI>file = name of file to write dump info to 
+
+<LI>args = list of arguments for a particular style 
+
+<PRE>  <I>atom</I> args = none
+  <I>atom/mpiio</I> args = none
+  <I>cfg</I> args = same as <I>custom</I> args, see below
+  <I>cfg/mpiio</I> args = same as <I>custom</I> args, see below
+  <I>dcd</I> args = none
+  <I>xtc</I> args = none
+  <I>xyz</I> args = none 
+</PRE>
+<PRE>  <I>xyz/mpiio</I> args = none 
+</PRE>
+<PRE>  <I>image</I> args = discussed on <A HREF = "dump_image.html">dump image</A> doc page 
+</PRE>
+<PRE>  <I>movie</I> args = discussed on <A HREF = "dump_image.html">dump image</A> doc page 
+</PRE>
+<PRE>  <I>molfile</I> args = discussed on <A HREF = "dump_molfile.html">dump molfile</A> doc page 
+</PRE>
+<PRE>  <I>local</I> args = list of local attributes
     possible attributes = index, c_ID, c_ID[N], f_ID, f_ID[N]
       index = enumeration of local values
       c_ID = local vector calculated by a compute with ID
       c_ID[N] = Nth column of local array calculated by a compute with ID
       f_ID = local vector calculated by a fix with ID
-      f_ID[N] = Nth column of local array calculated by a fix with ID
-</pre>
-<pre class="literal-block">
-<em>custom</em> or <em>custom/mpiio</em> args = list of atom attributes
+      f_ID[N] = Nth column of local array calculated by a fix with ID 
+</PRE>
+<PRE>  <I>custom</I> or <I>custom/mpiio</I> args = list of atom attributes
     possible attributes = id, mol, proc, procp1, type, element, mass,
-                       x, y, z, xs, ys, zs, xu, yu, zu,
-                       xsu, ysu, zsu, ix, iy, iz,
-                       vx, vy, vz, fx, fy, fz,
+			  x, y, z, xs, ys, zs, xu, yu, zu, 
+			  xsu, ysu, zsu, ix, iy, iz,
+			  vx, vy, vz, fx, fy, fz,
                           q, mux, muy, muz, mu,
                           radius, diameter, omegax, omegay, omegaz,
-                       angmomx, angmomy, angmomz, tqx, tqy, tqz,
-                       c_ID, c_ID[N], f_ID, f_ID[N], v_name
-</pre>
-<pre class="literal-block">
-id = atom ID
+			  angmomx, angmomy, angmomz, tqx, tqy, tqz,
+			  c_ID, c_ID[N], f_ID, f_ID[N], v_name 
+</PRE>
+<PRE>      id = atom ID
       mol = molecule ID
       proc = ID of processor that owns atom
       procp1 = ID+1 of processor that owns atom
       type = atom type
-      element = name of atom element, as defined by <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> command
+      element = name of atom element, as defined by <A HREF = "dump_modify.html">dump_modify</A> command
       mass = atom mass
       x,y,z = unscaled atom coordinates
       xs,ys,zs = scaled atom coordinates
@@ -217,12 +94,13 @@ id = atom ID
       f_ID[N] = Nth column of per-atom array calculated by a fix with ID
       v_name = per-atom vector calculated by an atom-style variable with name
       d_name = per-atom floating point vector with name, managed by fix property/atom
-      i_name = per-atom integer vector with name, managed by fix property/atom
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dump myDump all atom 100 dump.atom
+      i_name = per-atom integer vector with name, managed by fix property/atom 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>dump myDump all atom 100 dump.atom
 dump myDump all atom/mpiio 100 dump.atom.mpiio
 dump 2 subgroup atom 50 dump.run.bin
 dump 2 subgroup atom 50 dump.run.mpiio.bin
@@ -230,428 +108,493 @@ dump 4a all custom 100 dump.myforce.* id type x y vx fx
 dump 4b flow custom 100 dump.%.myforce id type c_myF[3] v_ke
 dump 2 inner cfg 10 dump.snap.*.cfg mass type xs ys zs vx vy vz
 dump snap all cfg 100 dump.config.*.cfg mass type xs ys zs id type c_Stress[2]
-dump 1 all xtc 1000 file.xtc
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Dump a snapshot of atom quantities to one or more files every N
-timesteps in one of several styles.  The <em>image</em> and <em>movie</em> styles are
-the exception: the <em>image</em> style renders a JPG, PNG, or PPM image file
-of the atom configuration every N timesteps while the <em>movie</em> style
+dump 1 all xtc 1000 file.xtc 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Dump a snapshot of atom quantities to one or more files every N
+timesteps in one of several styles.  The <I>image</I> and <I>movie</I> styles are
+the exception: the <I>image</I> style renders a JPG, PNG, or PPM image file
+of the atom configuration every N timesteps while the <I>movie</I> style
 combines and compresses them into a movie file; both are discussed in
-detail on the <a class="reference internal" href="dump_image.html"><em>dump image</em></a> doc page.  The timesteps on
+detail on the <A HREF = "dump_image.html">dump image</A> doc page.  The timesteps on
 which dump output is written can also be controlled by a variable.
-See the <a class="reference internal" href="dump_modify.html"><em>dump_modify every</em></a> command.</p>
-<p>Only information for atoms in the specified group is dumped.  The
-<a class="reference internal" href="dump_modify.html"><em>dump_modify thresh and region</em></a> commands can also
+See the <A HREF = "dump_modify.html">dump_modify every</A> command.
+</P>
+<P>Only information for atoms in the specified group is dumped.  The
+<A HREF = "dump_modify.html">dump_modify thresh and region</A> commands can also
 alter what atoms are included.  Not all styles support all these
-options; see details below.</p>
-<p>As described below, the filename determines the kind of output (text
+options; see details below.
+</P>
+<P>As described below, the filename determines the kind of output (text
 or binary or gzipped, one big file or one per timestep, one big file
-or multiple smaller files).</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Because periodic boundary conditions are enforced only
+or multiple smaller files).
+</P>
+<P>IMPORTANT NOTE: Because periodic boundary conditions are enforced only
 on timesteps when neighbor lists are rebuilt, the coordinates of an
 atom written to a dump file may be slightly outside the simulation
-box.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Unless the <a class="reference internal" href="dump_modify.html"><em>dump_modify sort</em></a> option
+box.
+</P>
+<P>IMPORTANT NOTE: Unless the <A HREF = "dump_modify.html">dump_modify sort</A> option
 is invoked, the lines of atom information written to dump files
 (typically one line per atom) will be in an indeterminate order for
 each snapshot.  This is even true when running on a single processor,
-if the <a class="reference internal" href="atom_modify.html"><em>atom_modify sort</em></a> option is on, which it is
+if the <A HREF = "atom_modify.html">atom_modify sort</A> option is on, which it is
 by default.  In this case atoms are re-ordered periodically during a
 simulation, due to spatial sorting.  It is also true when running in
 parallel, because data for a single snapshot is collected from
-multiple processors, each of which owns a subset of the atoms.</p>
-</div>
-<p>For the <em>atom</em>, <em>custom</em>, <em>cfg</em>, and <em>local</em> styles, sorting is off by
-default.  For the <em>dcd</em>, <em>xtc</em>, <em>xyz</em>, and <em>molfile</em> styles, sorting by
-atom ID is on by default. See the <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> doc
-page for details.</p>
-<p>As explained below, the <em>atom/mpiio</em>, <em>cfg/mpiio</em>, <em>custom/mpiio</em>, and
-<em>xyz/mpiio</em> styles are identical in command syntax and in the format
+multiple processors, each of which owns a subset of the atoms.
+</P>
+<P>For the <I>atom</I>, <I>custom</I>, <I>cfg</I>, and <I>local</I> styles, sorting is off by
+default.  For the <I>dcd</I>, <I>xtc</I>, <I>xyz</I>, and <I>molfile</I> styles, sorting by
+atom ID is on by default. See the <A HREF = "dump_modify.html">dump_modify</A> doc
+page for details.
+</P>
+<P>As explained below, the <I>atom/mpiio</I>, <I>cfg/mpiio</I>, <I>custom/mpiio</I>, and
+<I>xyz/mpiio</I> styles are identical in command syntax and in the format
 of the dump files they create, to the corresponding styles without
-&#8220;mpiio&#8221;, except the single dump file they produce is written in
+"mpiio", except the single dump file they produce is written in
 parallel via the MPI-IO library.  For the remainder of this doc page,
-you should thus consider the <em>atom</em> and <em>atom/mpiio</em> styles (etc) to
+you should thus consider the <I>atom</I> and <I>atom/mpiio</I> styles (etc) to
 be inter-changeable.  The one exception is how the filename is
-specified for the MPI-IO styles, as explained below.</p>
-<hr class="docutils" />
-<p>The <em>style</em> keyword determines what atom quantities are written to the
+specified for the MPI-IO styles, as explained below.
+</P>
+<HR>
+
+<P>The <I>style</I> keyword determines what atom quantities are written to the
 file and in what format.  Settings made via the
-<a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> command can also alter the format of
-individual values and the file itself.</p>
-<p>The <em>atom</em>, <em>local</em>, and <em>custom</em> styles create files in a simple text
+<A HREF = "dump_modify.html">dump_modify</A> command can also alter the format of
+individual values and the file itself.
+</P>
+<P>The <I>atom</I>, <I>local</I>, and <I>custom</I> styles create files in a simple text
 format that is self-explanatory when viewing a dump file.  Many of the
-LAMMPS <a class="reference internal" href="Section_tools.html"><em>post-processing tools</em></a>, including
-<a class="reference external" href="http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</a>, work with this
-format, as does the <a class="reference internal" href="rerun.html"><em>rerun</em></a> command.</p>
-<p>For post-processing purposes the <em>atom</em>, <em>local</em>, and <em>custom</em> text
-files are self-describing in the following sense.</p>
-<p>The dimensions of the simulation box are included in each snapshot.
-For an orthogonal simulation box this information is is formatted as:</p>
-<div class="highlight-python"><div class="highlight"><pre>ITEM: BOX BOUNDS xx yy zz
+LAMMPS <A HREF = "Section_tools.html">post-processing tools</A>, including
+<A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</A>, work with this
+format, as does the <A HREF = "rerun.html">rerun</A> command.
+</P>
+<P>For post-processing purposes the <I>atom</I>, <I>local</I>, and <I>custom</I> text
+files are self-describing in the following sense.
+</P>
+<P>The dimensions of the simulation box are included in each snapshot.
+For an orthogonal simulation box this information is is formatted as:
+</P>
+<PRE>ITEM: BOX BOUNDS xx yy zz
 xlo xhi
 ylo yhi
-zlo zhi
-</pre></div>
-</div>
-<p>where xlo,xhi are the maximum extents of the simulation box in the
-x-dimension, and similarly for y and z.  The &#8220;xx yy zz&#8221; represent 6
+zlo zhi 
+</PRE>
+<P>where xlo,xhi are the maximum extents of the simulation box in the
+x-dimension, and similarly for y and z.  The "xx yy zz" represent 6
 characters that encode the style of boundary for each of the 6
 simulation box boundaries (xlo,xhi and ylo,yhi and zlo,zhi).  Each of
 the 6 characters is either p = periodic, f = fixed, s = shrink wrap,
 or m = shrink wrapped with a minimum value.  See the
-<a class="reference internal" href="boundary.html"><em>boundary</em></a> command for details.</p>
-<p>For triclinic simulation boxes (non-orthogonal), an orthogonal
+<A HREF = "boundary.html">boundary</A> command for details.
+</P>
+<P>For triclinic simulation boxes (non-orthogonal), an orthogonal
 bounding box which encloses the triclinic simulation box is output,
 along with the 3 tilt factors (xy, xz, yz) of the triclinic box,
-formatted as follows:</p>
-<div class="highlight-python"><div class="highlight"><pre>ITEM: BOX BOUNDS xy xz yz xx yy zz
+formatted as follows:
+</P>
+<PRE>ITEM: BOX BOUNDS xy xz yz xx yy zz 
 xlo_bound xhi_bound xy
 ylo_bound yhi_bound xz
-zlo_bound zhi_bound yz
-</pre></div>
-</div>
-<p>The presence of the text &#8220;xy xz yz&#8221; in the ITEM line indicates that
+zlo_bound zhi_bound yz 
+</PRE>
+<P>The presence of the text "xy xz yz" in the ITEM line indicates that
 the 3 tilt factors will be included on each of the 3 following lines.
 This bounding box is convenient for many visualization programs.  The
-meaning of the 6 character flags for &#8220;xx yy zz&#8221; is the same as above.</p>
-<p>Note that the first two numbers on each line are now xlo_bound instead
-of xlo, etc, since they repesent a bounding box.  See <a class="reference internal" href="Section_howto.html#howto-12"><span>this section</span></a> of the doc pages for a geometric
+meaning of the 6 character flags for "xx yy zz" is the same as above.
+</P>
+<P>Note that the first two numbers on each line are now xlo_bound instead
+of xlo, etc, since they repesent a bounding box.  See <A HREF = "Section_howto.html#howto_12">this
+section</A> of the doc pages for a geometric
 description of triclinic boxes, as defined by LAMMPS, simple formulas
 for how the 6 bounding box extents (xlo_bound,xhi_bound,etc) are
 calculated from the triclinic parameters, and how to transform those
-parameters to and from other commonly used triclinic representations.</p>
-<p>The &#8220;ITEM: ATOMS&#8221; line in each snapshot lists column descriptors for
+parameters to and from other commonly used triclinic representations.
+</P>
+<P>The "ITEM: ATOMS" line in each snapshot lists column descriptors for
 the per-atom lines that follow.  For example, the descriptors would be
-&#8220;id type xs ys zs&#8221; for the default <em>atom</em> style, and would be the atom
-attributes you specify in the dump command for the <em>custom</em> style.</p>
-<p>For style <em>atom</em>, atom coordinates are written to the file, along with
+"id type xs ys zs" for the default <I>atom</I> style, and would be the atom
+attributes you specify in the dump command for the <I>custom</I> style.
+</P>
+<P>For style <I>atom</I>, atom coordinates are written to the file, along with
 the atom ID and atom type.  By default, atom coords are written in a
 scaled format (from 0 to 1).  I.e. an x value of 0.25 means the atom
 is at a location 1/4 of the distance from xlo to xhi of the box
 boundaries.  The format can be changed to unscaled coords via the
-<a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> settings.  Image flags can also be
-added for each atom via dump_modify.</p>
-<p>Style <em>custom</em> allows you to specify a list of atom attributes to be
+<A HREF = "dump_modify.html">dump_modify</A> settings.  Image flags can also be
+added for each atom via dump_modify.
+</P>
+<P>Style <I>custom</I> allows you to specify a list of atom attributes to be
 written to the dump file for each atom.  Possible attributes are
 listed above and will appear in the order specified.  You cannot
 specify a quantity that is not defined for a particular simulation -
-such as <em>q</em> for atom style <em>bond</em>, since that atom style doesn&#8217;t
+such as <I>q</I> for atom style <I>bond</I>, since that atom style doesn't
 assign charges.  Dumps occur at the very end of a timestep, so atom
 attributes will include effects due to fixes that are applied during
 the timestep.  An explanation of the possible dump custom attributes
-is given below.</p>
-<p>For style <em>local</em>, local output generated by <a class="reference internal" href="compute.html"><em>computes</em></a>
-and <a class="reference internal" href="fix.html"><em>fixes</em></a> is used to generate lines of output that is
+is given below.
+</P>
+<P>For style <I>local</I>, local output generated by <A HREF = "compute.html">computes</A>
+and <A HREF = "fix.html">fixes</A> is used to generate lines of output that is
 written to the dump file.  This local data is typically calculated by
 each processor based on the atoms it owns, but there may be zero or
 more entities per atom, e.g. a list of bond distances.  An explanation
 of the possible dump local attributes is given below.  Note that by
-using input from the <a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a> command with dump local,
+using input from the <A HREF = "compute_property_local.html">compute
+property/local</A> command with dump local,
 it is possible to generate information on bonds, angles, etc that can
 be cut and pasted directly into a data file read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command.</p>
-<p>Style <em>cfg</em> has the same command syntax as style <em>custom</em> and writes
+<A HREF = "read_data.html">read_data</A> command.
+</P>
+<P>Style <I>cfg</I> has the same command syntax as style <I>custom</I> and writes
 extended CFG format files, as used by the
-<a class="reference external" href="http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</a> visualization
+<A HREF = "http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</A> visualization
 package.  Since the extended CFG format uses a single snapshot of the
-system per file, a wildcard &#8220;*&#8221; must be included in the filename, as
-discussed below.  The list of atom attributes for style <em>cfg</em> must
-begin with either &#8220;mass type xs ys zs&#8221; or &#8220;mass type xsu ysu zsu&#8221;
+system per file, a wildcard "*" must be included in the filename, as
+discussed below.  The list of atom attributes for style <I>cfg</I> must
+begin with either "mass type xs ys zs" or "mass type xsu ysu zsu"
 since these quantities are needed to write the CFG files in the
-appropriate format (though the &#8220;mass&#8221; and &#8220;type&#8221; fields do not appear
+appropriate format (though the "mass" and "type" fields do not appear
 explicitly in the file).  Any remaining attributes will be stored as
-&#8220;auxiliary properties&#8221; in the CFG files.  Note that you will typically
-want to use the <a class="reference internal" href="dump_modify.html"><em>dump_modify element</em></a> command with
+"auxiliary properties" in the CFG files.  Note that you will typically
+want to use the <A HREF = "dump_modify.html">dump_modify element</A> command with
 CFG-formatted files, to associate element names with atom types, so
 that AtomEye can render atoms appropriately. When unwrapped
-coordinates <em>xsu</em>, <em>ysu</em>, and <em>zsu</em> are requested, the nominal AtomEye
+coordinates <I>xsu</I>, <I>ysu</I>, and <I>zsu</I> are requested, the nominal AtomEye
 periodic cell dimensions are expanded by a large factor UNWRAPEXPAND =
 10.0, which ensures atoms that are displayed correctly for up to
 UNWRAPEXPAND/2 periodic boundary crossings in any direction.  Beyond
 this, AtomEye will rewrap the unwrapped coordinates.  The expansion
 causes the atoms to be drawn farther away from the viewer, but it is
 easy to zoom the atoms closer, and the interatomic distances are
-unaffected.</p>
-<p>The <em>dcd</em> style writes DCD files, a standard atomic trajectory format
+unaffected.
+</P>
+<P>The <I>dcd</I> style writes DCD files, a standard atomic trajectory format
 used by the CHARMM, NAMD, and XPlor molecular dynamics packages.  DCD
 files are binary and thus may not be portable to different machines.
-The number of atoms per snapshot cannot change with the <em>dcd</em> style.
-The <em>unwrap</em> option of the <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> command
-allows DCD coordinates to be written &#8220;unwrapped&#8221; by the image flags
+The number of atoms per snapshot cannot change with the <I>dcd</I> style.
+The <I>unwrap</I> option of the <A HREF = "dump_modify.html">dump_modify</A> command
+allows DCD coordinates to be written "unwrapped" by the image flags
 for each atom.  Unwrapped means that if the atom has passed through
 a periodic boundary one or more times, the value is printed for what
 the coordinate would be if it had not been wrapped back into the
 periodic box.  Note that these coordinates may thus be far outside
-the box size stored with the snapshot.</p>
-<p>The <em>xtc</em> style writes XTC files, a compressed trajectory format used
+the box size stored with the snapshot.
+</P>
+<P>The <I>xtc</I> style writes XTC files, a compressed trajectory format used
 by the GROMACS molecular dynamics package, and described
-<a class="reference external" href="http://manual.gromacs.org/current/online/xtc.html">here</a>.
+<A HREF = "http://manual.gromacs.org/current/online/xtc.html">here</A>.
 The precision used in XTC files can be adjusted via the
-<a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> command.  The default value of 1000
+<A HREF = "dump_modify.html">dump_modify</A> command.  The default value of 1000
 means that coordinates are stored to 1/1000 nanometer accuracy.  XTC
-files are portable binary files written in the NFS XDR data format,
-so that any machine which supports XDR should be able to read them.
-The number of atoms per snapshot cannot change with the <em>xtc</em> style.
-The <em>unwrap</em> option of the <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> command allows
-XTC coordinates to be written &#8220;unwrapped&#8221; by the image flags for each
+files are portable binary files written in the NFS XDR data format, 
+so that any machine which supports XDR should be able to read them. 
+The number of atoms per snapshot cannot change with the <I>xtc</I> style.
+The <I>unwrap</I> option of the <A HREF = "dump_modify.html">dump_modify</A> command allows
+XTC coordinates to be written "unwrapped" by the image flags for each
 atom.  Unwrapped means that if the atom has passed thru a periodic
 boundary one or more times, the value is printed for what the
 coordinate would be if it had not been wrapped back into the periodic
 box.  Note that these coordinates may thus be far outside the box size
-stored with the snapshot.</p>
-<p>The <em>xyz</em> style writes XYZ files, which is a simple text-based
+stored with the snapshot.
+</P>
+<P>The <I>xyz</I> style writes XYZ files, which is a simple text-based
 coordinate format that many codes can read. Specifically it has
 a line with the number of atoms, then a comment line that is
 usually ignored followed by one line per atom with the atom type
 and the x-, y-, and z-coordinate of that atom. You can use the
-<a class="reference internal" href="dump_modify.html"><em>dump_modify element</em></a> option to change the output
+<A HREF = "dump_modify.html">dump_modify element</A> option to change the output
 from using the (numerical) atom type to an element name (or some
 other label). This will help many visualization programs to guess
-bonds and colors.</p>
-<p>Note that <em>atom</em>, <em>custom</em>, <em>dcd</em>, <em>xtc</em>, and <em>xyz</em> style dump files
-can be read directly by <a class="reference external" href="http://www.ks.uiuc.edu/Research/vmd">VMD</a>, a
-popular molecular viewing program.  See <a class="reference internal" href="Section_tools.html#vmd"><span>Section tools</span></a> of the manual and the
+bonds and colors.
+</P>
+<P>Note that <I>atom</I>, <I>custom</I>, <I>dcd</I>, <I>xtc</I>, and <I>xyz</I> style dump files
+can be read directly by <A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD</A>, a
+popular molecular viewing program.  See <A HREF = "Section_tools.html#vmd">Section
+tools</A> of the manual and the
 tools/lmp2vmd/README.txt file for more information about support in
-VMD for reading and visualizing LAMMPS dump files.</p>
-<hr class="docutils" />
-<p>Dumps are performed on timesteps that are a multiple of N (including
+VMD for reading and visualizing LAMMPS dump files.
+</P>
+<HR>
+
+<P>Dumps are performed on timesteps that are a multiple of N (including
 timestep 0) and on the last timestep of a minimization if the
 minimization converges.  Note that this means a dump will not be
 performed on the initial timestep after the dump command is invoked,
 if the current timestep is not a multiple of N.  This behavior can be
-changed via the <a class="reference internal" href="dump_modify.html"><em>dump_modify first</em></a> command, which
+changed via the <A HREF = "dump_modify.html">dump_modify first</A> command, which
 can also be useful if the dump command is invoked after a minimization
 ended on an arbitrary timestep.  N can be changed between runs by
-using the <a class="reference internal" href="dump_modify.html"><em>dump_modify every</em></a> command (not allowed
-for <em>dcd</em> style).  The <a class="reference internal" href="dump_modify.html"><em>dump_modify every</em></a> command
+using the <A HREF = "dump_modify.html">dump_modify every</A> command (not allowed
+for <I>dcd</I> style).  The <A HREF = "dump_modify.html">dump_modify every</A> command
 also allows a variable to be used to determine the sequence of
 timesteps on which dump files are written.  In this mode a dump on the
 first timestep of a run will also not be written unless the
-<a class="reference internal" href="dump_modify.html"><em>dump_modify first</em></a> command is used.</p>
-<p>The specified filename determines how the dump file(s) is written.
+<A HREF = "dump_modify.html">dump_modify first</A> command is used.
+</P>
+<P>The specified filename determines how the dump file(s) is written.
 The default is to write one large text file, which is opened when the
-dump command is invoked and closed when an <a class="reference internal" href="undump.html"><em>undump</em></a>
-command is used or when LAMMPS exits.  For the <em>dcd</em> and <em>xtc</em> styles,
-this is a single large binary file.</p>
-<p>Dump filenames can contain two wildcard characters.  If a &#8220;*&#8221;
+dump command is invoked and closed when an <A HREF = "undump.html">undump</A>
+command is used or when LAMMPS exits.  For the <I>dcd</I> and <I>xtc</I> styles,
+this is a single large binary file.
+</P>
+<P>Dump filenames can contain two wildcard characters.  If a "*"
 character appears in the filename, then one file per snapshot is
-written and the &#8220;*&#8221; character is replaced with the timestep value.
+written and the "*" character is replaced with the timestep value.
 For example, tmp.dump.* becomes tmp.dump.0, tmp.dump.10000,
-tmp.dump.20000, etc.  This option is not available for the <em>dcd</em> and
-<em>xtc</em> styles.  Note that the <a class="reference internal" href="dump_modify.html"><em>dump_modify pad</em></a>
+tmp.dump.20000, etc.  This option is not available for the <I>dcd</I> and
+<I>xtc</I> styles.  Note that the <A HREF = "dump_modify.html">dump_modify pad</A>
 command can be used to insure all timestep numbers are the same length
 (e.g. 00010), which can make it easier to read a series of dump files
-in order with some post-processing tools.</p>
-<p>If a &#8220;%&#8221; character appears in the filename, then each of P processors
-writes a portion of the dump file, and the &#8220;%&#8221; character is replaced
+in order with some post-processing tools.
+</P>
+<P>If a "%" character appears in the filename, then each of P processors
+writes a portion of the dump file, and the "%" character is replaced
 with the processor ID from 0 to P-1.  For example, tmp.dump.% becomes
 tmp.dump.0, tmp.dump.1, ... tmp.dump.P-1, etc.  This creates smaller
 files and can be a fast mode of output on parallel machines that
 support parallel I/O for output. This option is not available for the
-<em>dcd</em>, <em>xtc</em>, and <em>xyz</em> styles.</p>
-<p>By default, P = the number of processors meaning one file per
-processor, but P can be set to a smaller value via the <em>nfile</em> or
-<em>fileper</em> keywords of the <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> command.
+<I>dcd</I>, <I>xtc</I>, and <I>xyz</I> styles.
+</P>
+<P>By default, P = the number of processors meaning one file per
+processor, but P can be set to a smaller value via the <I>nfile</I> or
+<I>fileper</I> keywords of the <A HREF = "dump_modify.html">dump_modify</A> command.
 These options can be the most efficient way of writing out dump files
-when running on large numbers of processors.</p>
-<p>Note that using the &#8220;*&#8221; and &#8220;%&#8221; characters together can produce a
-large number of small dump files!</p>
-<p>For the <em>atom/mpiio</em>, <em>cfg/mpiio</em>, <em>custom/mpiio</em>, and <em>xyz/mpiio</em>
+when running on large numbers of processors.
+</P>
+<P>Note that using the "*" and "%" characters together can produce a
+large number of small dump files!
+</P>
+<P>For the <I>atom/mpiio</I>, <I>cfg/mpiio</I>, <I>custom/mpiio</I>, and <I>xyz/mpiio</I>
 styles, a single dump file is written in parallel via the MPI-IO
 library, which is part of the MPI standard for versions 2.0 and above.
 Using MPI-IO requires two steps.  First, build LAMMPS with its MPIIO
-package installed, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>make yes-mpiio    # installs the MPIIO package
-make g++          # build LAMMPS for your platform
-</pre></div>
-</div>
-<p>Second, use a dump filename which contains &#8221;.mpiio&#8221;.  Note that it
-does not have to end in &#8221;.mpiio&#8221;, just contain those characters.
+package installed, e.g.
+</P>
+<PRE>make yes-mpiio    # installs the MPIIO package
+make g++          # build LAMMPS for your platform 
+</PRE>
+<P>Second, use a dump filename which contains ".mpiio".  Note that it
+does not have to end in ".mpiio", just contain those characters.
 Unlike MPI-IO restart files, which must be both written and read using
 MPI-IO, the dump files produced by these MPI-IO styles are identical
 in format to the files produced by their non-MPI-IO style
 counterparts.  This means you can write a dump file using MPI-IO and
-use the <a class="reference internal" href="read_dump.html"><em>read_dump</em></a> command or perform other
+use the <A HREF = "read_dump.html">read_dump</A> command or perform other
 post-processing, just as if the dump file was not written using
-MPI-IO.</p>
-<p>Note that MPI-IO dump files are one large file which all processors
-write to.  You thus cannot use the &#8220;%&#8221; wildcard character described
+MPI-IO.
+</P>
+<P>Note that MPI-IO dump files are one large file which all processors
+write to.  You thus cannot use the "%" wildcard character described
 above in the filename since that specifies generation of multiple
-files.  You can use the &#8221;.bin&#8221; suffix described below in an MPI-IO
+files.  You can use the ".bin" suffix described below in an MPI-IO
 dump file; again this file will be written in parallel and have the
-same binary format as if it were written without MPI-IO.</p>
-<p>If the filename ends with &#8221;.bin&#8221;, the dump file (or files, if &#8220;*&#8221; or
-&#8220;%&#8221; is also used) is written in binary format.  A binary dump file
+same binary format as if it were written without MPI-IO.
+</P>
+<P>If the filename ends with ".bin", the dump file (or files, if "*" or
+"%" is also used) is written in binary format.  A binary dump file
 will be about the same size as a text version, but will typically
 write out much faster.  Of course, when post-processing, you will need
-to convert it back to text format (see the <a class="reference internal" href="Section_tools.html#binary"><span>binary2txt tool</span></a>) or write your own code to read the
+to convert it back to text format (see the <A HREF = "Section_tools.html#binary">binary2txt
+tool</A>) or write your own code to read the
 binary file.  The format of the binary file can be understood by
 looking at the tools/binary2txt.cpp file.  This option is only
-available for the <em>atom</em> and <em>custom</em> styles.</p>
-<p>If the filename ends with &#8221;.gz&#8221;, the dump file (or files, if &#8220;*&#8221; or &#8220;%&#8221;
+available for the <I>atom</I> and <I>custom</I> styles.
+</P>
+<P>If the filename ends with ".gz", the dump file (or files, if "*" or "%"
 is also used) is written in gzipped format.  A gzipped dump file will
 be about 3x smaller than the text version, but will also take longer
-to write.  This option is not available for the <em>dcd</em> and <em>xtc</em>
-styles.</p>
-<hr class="docutils" />
-<p>This section explains the local attributes that can be specified as
-part of the <em>local</em> style.</p>
-<p>The <em>index</em> attribute can be used to generate an index number from 1
+to write.  This option is not available for the <I>dcd</I> and <I>xtc</I>
+styles.
+</P>
+<HR>
+
+<P>This section explains the local attributes that can be specified as
+part of the <I>local</I> style.
+</P>
+<P>The <I>index</I> attribute can be used to generate an index number from 1
 to N for each line written into the dump file, where N is the total
 number of local datums from all processors, or lines of output that
 will appear in the snapshot.  Note that because data from different
 processors depend on what atoms they currently own, and atoms migrate
 between processor, there is no guarantee that the same index will be
 used for the same info (e.g. a particular bond) in successive
-snapshots.</p>
-<p>The <em>c_ID</em> and <em>c_ID[N]</em> attributes allow local vectors or arrays
-calculated by a <a class="reference internal" href="compute.html"><em>compute</em></a> to be output.  The ID in the
+snapshots.
+</P>
+<P>The <I>c_ID</I> and <I>c_ID[N]</I> attributes allow local vectors or arrays
+calculated by a <A HREF = "compute.html">compute</A> to be output.  The ID in the
 attribute should be replaced by the actual ID of the compute that has
 been defined previously in the input script.  See the
-<a class="reference internal" href="compute.html"><em>compute</em></a> command for details.  There are computes for
+<A HREF = "compute.html">compute</A> command for details.  There are computes for
 calculating local information such as indices, types, and energies for
-bonds and angles.</p>
-<p>Note that computes which calculate global or per-atom quantities, as
+bonds and angles.
+</P>
+<P>Note that computes which calculate global or per-atom quantities, as
 opposed to local quantities, cannot be output in a dump local command.
-Instead, global quantities can be output by the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command, and per-atom quantities can be
-output by the dump custom command.</p>
-<p>If <em>c_ID</em> is used as a attribute, then the local vector calculated by
-the compute is printed.  If <em>c_ID[N]</em> is used, then N must be in the
+Instead, global quantities can be output by the <A HREF = "thermo_style.html">thermo_style
+custom</A> command, and per-atom quantities can be
+output by the dump custom command.
+</P>
+<P>If <I>c_ID</I> is used as a attribute, then the local vector calculated by
+the compute is printed.  If <I>c_ID[N]</I> is used, then N must be in the
 range from 1-M, which will print the Nth column of the M-length local
-array calculated by the compute.</p>
-<p>The <em>f_ID</em> and <em>f_ID[N]</em> attributes allow local vectors or arrays
-calculated by a <a class="reference internal" href="fix.html"><em>fix</em></a> to be output.  The ID in the attribute
+array calculated by the compute.
+</P>
+<P>The <I>f_ID</I> and <I>f_ID[N]</I> attributes allow local vectors or arrays
+calculated by a <A HREF = "fix.html">fix</A> to be output.  The ID in the attribute
 should be replaced by the actual ID of the fix that has been defined
-previously in the input script.</p>
-<p>If <em>f_ID</em> is used as a attribute, then the local vector calculated by
-the fix is printed.  If <em>f_ID[N]</em> is used, then N must be in the
+previously in the input script.
+</P>
+<P>If <I>f_ID</I> is used as a attribute, then the local vector calculated by
+the fix is printed.  If <I>f_ID[N]</I> is used, then N must be in the
 range from 1-M, which will print the Nth column of the M-length local
-array calculated by the fix.</p>
-<p>Here is an example of how to dump bond info for a system,
-including the distance and energy of each bond:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all property/local batom1 batom2 btype
+array calculated by the fix.
+</P>
+<P>Here is an example of how to dump bond info for a system,
+including the distance and energy of each bond:
+</P>
+<PRE>compute 1 all property/local batom1 batom2 btype 
 compute 2 all bond/local dist eng
-dump 1 all local 1000 tmp.dump index c_1[1] c_1[2] c_1[3] c_2[1] c_2[2]
-</pre></div>
-</div>
-<hr class="docutils" />
-<p>This section explains the atom attributes that can be specified as
-part of the <em>custom</em> and <em>cfg</em> styles.</p>
-<p>The <em>id</em>, <em>mol</em>, <em>proc</em>, <em>procp1</em>, <em>type</em>, <em>element</em>, <em>mass</em>, <em>vx</em>,
-<em>vy</em>, <em>vz</em>, <em>fx</em>, <em>fy</em>, <em>fz</em>, <em>q</em> attributes are self-explanatory.</p>
-<p><em>Id</em> is the atom ID.  <em>Mol</em> is the molecule ID, included in the data
-file for molecular systems.  <em>Proc</em> is the ID of the processor (0 to
-Nprocs-1) that currently owns the atom.  <em>Procp1</em> is the proc ID+1,
-which can be convenient in place of a <em>type</em> attribute (1 to Ntypes)
-for coloring atoms in a visualization program.  <em>Type</em> is the atom
-type (1 to Ntypes).  <em>Element</em> is typically the chemical name of an
-element, which you must assign to each type via the <a class="reference internal" href="dump_modify.html"><em>dump_modify element</em></a> command.  More generally, it can be any
-string you wish to associated with an atom type.  <em>Mass</em> is the atom
-mass.  <em>Vx</em>, <em>vy</em>, <em>vz</em>, <em>fx</em>, <em>fy</em>, <em>fz</em>, and <em>q</em> are components of
-atom velocity and force and atomic charge.</p>
-<p>There are several options for outputting atom coordinates.  The <em>x</em>,
-<em>y</em>, <em>z</em> attributes write atom coordinates &#8220;unscaled&#8221;, in the
-appropriate distance <a class="reference internal" href="units.html"><em>units</em></a> (Angstroms, sigma, etc).  Use
-<em>xs</em>, <em>ys</em>, <em>zs</em> if you want the coordinates &#8220;scaled&#8221; to the box size,
+dump 1 all local 1000 tmp.dump index c_1[1] c_1[2] c_1[3] c_2[1] c_2[2] 
+</PRE>
+<HR>
+
+<P>This section explains the atom attributes that can be specified as
+part of the <I>custom</I> and <I>cfg</I> styles.
+</P>
+<P>The <I>id</I>, <I>mol</I>, <I>proc</I>, <I>procp1</I>, <I>type</I>, <I>element</I>, <I>mass</I>, <I>vx</I>,
+<I>vy</I>, <I>vz</I>, <I>fx</I>, <I>fy</I>, <I>fz</I>, <I>q</I> attributes are self-explanatory.
+</P>
+<P><I>Id</I> is the atom ID.  <I>Mol</I> is the molecule ID, included in the data
+file for molecular systems.  <I>Proc</I> is the ID of the processor (0 to
+Nprocs-1) that currently owns the atom.  <I>Procp1</I> is the proc ID+1,
+which can be convenient in place of a <I>type</I> attribute (1 to Ntypes)
+for coloring atoms in a visualization program.  <I>Type</I> is the atom
+type (1 to Ntypes).  <I>Element</I> is typically the chemical name of an
+element, which you must assign to each type via the <A HREF = "dump_modify.html">dump_modify
+element</A> command.  More generally, it can be any
+string you wish to associated with an atom type.  <I>Mass</I> is the atom
+mass.  <I>Vx</I>, <I>vy</I>, <I>vz</I>, <I>fx</I>, <I>fy</I>, <I>fz</I>, and <I>q</I> are components of
+atom velocity and force and atomic charge.
+</P>
+<P>There are several options for outputting atom coordinates.  The <I>x</I>,
+<I>y</I>, <I>z</I> attributes write atom coordinates "unscaled", in the
+appropriate distance <A HREF = "units.html">units</A> (Angstroms, sigma, etc).  Use
+<I>xs</I>, <I>ys</I>, <I>zs</I> if you want the coordinates "scaled" to the box size,
 so that each value is 0.0 to 1.0.  If the simulation box is triclinic
 (tilted), then all atom coords will still be between 0.0 and 1.0.  Use
-<em>xu</em>, <em>yu</em>, <em>zu</em> if you want the coordinates &#8220;unwrapped&#8221; by the image
+<I>xu</I>, <I>yu</I>, <I>zu</I> if you want the coordinates "unwrapped" by the image
 flags for each atom.  Unwrapped means that if the atom has passed thru
 a periodic boundary one or more times, the value is printed for what
 the coordinate would be if it had not been wrapped back into the
-periodic box.  Note that using <em>xu</em>, <em>yu</em>, <em>zu</em> means that the
+periodic box.  Note that using <I>xu</I>, <I>yu</I>, <I>zu</I> means that the
 coordinate values may be far outside the box bounds printed with the
-snapshot.  Using <em>xsu</em>, <em>ysu</em>, <em>zsu</em> is similar to using <em>xu</em>, <em>yu</em>, <em>zu</em>,
+snapshot.  Using <I>xsu</I>, <I>ysu</I>, <I>zsu</I> is similar to using <I>xu</I>, <I>yu</I>, <I>zu</I>,
 except that the unwrapped coordinates are scaled by the box size. Atoms
 that have passed through a periodic boundary will have the corresponding
-cooordinate increased or decreased by 1.0.</p>
-<p>The image flags can be printed directly using the <em>ix</em>, <em>iy</em>, <em>iz</em>
+cooordinate increased or decreased by 1.0.
+</P>
+<P>The image flags can be printed directly using the <I>ix</I>, <I>iy</I>, <I>iz</I>
 attributes.  For periodic dimensions, they specify which image of the
 simulation box the atom is considered to be in.  An image of 0 means
 it is inside the box as defined.  A value of 2 means add 2 box lengths
 to get the true value.  A value of -1 means subtract 1 box length to
 get the true value.  LAMMPS updates these flags as atoms cross
-periodic boundaries during the simulation.</p>
-<p>The <em>mux</em>, <em>muy</em>, <em>muz</em> attributes are specific to dipolar systems
-defined with an atom style of <em>dipole</em>.  They give the orientation of
-the atom&#8217;s point dipole moment.  The <em>mu</em> attribute gives the
-magnitude of the atom&#8217;s dipole moment.</p>
-<p>The <em>radius</em> and <em>diameter</em> attributes are specific to spherical
+periodic boundaries during the simulation.
+</P>
+<P>The <I>mux</I>, <I>muy</I>, <I>muz</I> attributes are specific to dipolar systems
+defined with an atom style of <I>dipole</I>.  They give the orientation of
+the atom's point dipole moment.  The <I>mu</I> attribute gives the
+magnitude of the atom's dipole moment.
+</P>
+<P>The <I>radius</I> and <I>diameter</I> attributes are specific to spherical
 particles that have a finite size, such as those defined with an atom
-style of <em>sphere</em>.</p>
-<p>The <em>omegax</em>, <em>omegay</em>, and <em>omegaz</em> attributes are specific to
+style of <I>sphere</I>.
+</P>
+<P>The <I>omegax</I>, <I>omegay</I>, and <I>omegaz</I> attributes are specific to
 finite-size spherical particles that have an angular velocity.  Only
-certain atom styles, such as <em>sphere</em> define this quantity.</p>
-<p>The <em>angmomx</em>, <em>angmomy</em>, and <em>angmomz</em> attributes are specific to
+certain atom styles, such as <I>sphere</I> define this quantity.
+</P>
+<P>The <I>angmomx</I>, <I>angmomy</I>, and <I>angmomz</I> attributes are specific to
 finite-size aspherical particles that have an angular momentum.  Only
-the <em>ellipsoid</em> atom style defines this quantity.</p>
-<p>The <em>tqx</em>, <em>tqy</em>, <em>tqz</em> attributes are for finite-size particles that
+the <I>ellipsoid</I> atom style defines this quantity.
+</P>
+<P>The <I>tqx</I>, <I>tqy</I>, <I>tqz</I> attributes are for finite-size particles that
 can sustain a rotational torque due to interactions with other
-particles.</p>
-<p>The <em>c_ID</em> and <em>c_ID[N]</em> attributes allow per-atom vectors or arrays
-calculated by a <a class="reference internal" href="compute.html"><em>compute</em></a> to be output.  The ID in the
+particles.
+</P>
+<P>The <I>c_ID</I> and <I>c_ID[N]</I> attributes allow per-atom vectors or arrays
+calculated by a <A HREF = "compute.html">compute</A> to be output.  The ID in the
 attribute should be replaced by the actual ID of the compute that has
 been defined previously in the input script.  See the
-<a class="reference internal" href="compute.html"><em>compute</em></a> command for details.  There are computes for
+<A HREF = "compute.html">compute</A> command for details.  There are computes for
 calculating the per-atom energy, stress, centro-symmetry parameter,
-and coordination number of individual atoms.</p>
-<p>Note that computes which calculate global or local quantities, as
+and coordination number of individual atoms.
+</P>
+<P>Note that computes which calculate global or local quantities, as
 opposed to per-atom quantities, cannot be output in a dump custom
 command.  Instead, global quantities can be output by the
-<a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command, and local quantities
-can be output by the dump local command.</p>
-<p>If <em>c_ID</em> is used as a attribute, then the per-atom vector calculated
-by the compute is printed.  If <em>c_ID[N]</em> is used, then N must be in
+<A HREF = "thermo_style.html">thermo_style custom</A> command, and local quantities
+can be output by the dump local command.
+</P>
+<P>If <I>c_ID</I> is used as a attribute, then the per-atom vector calculated
+by the compute is printed.  If <I>c_ID[N]</I> is used, then N must be in
 the range from 1-M, which will print the Nth column of the M-length
-per-atom array calculated by the compute.</p>
-<p>The <em>f_ID</em> and <em>f_ID[N]</em> attributes allow vector or array per-atom
-quantities calculated by a <a class="reference internal" href="fix.html"><em>fix</em></a> to be output.  The ID in the
+per-atom array calculated by the compute.
+</P>
+<P>The <I>f_ID</I> and <I>f_ID[N]</I> attributes allow vector or array per-atom
+quantities calculated by a <A HREF = "fix.html">fix</A> to be output.  The ID in the
 attribute should be replaced by the actual ID of the fix that has been
-defined previously in the input script.  The <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a> command is one that calculates per-atom
+defined previously in the input script.  The <A HREF = "fix_ave_atom.html">fix
+ave/atom</A> command is one that calculates per-atom
 quantities.  Since it can time-average per-atom quantities produced by
-any <a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="fix.html"><em>fix</em></a>, or atom-style
-<a class="reference internal" href="variable.html"><em>variable</em></a>, this allows those time-averaged results to
-be written to a dump file.</p>
-<p>If <em>f_ID</em> is used as a attribute, then the per-atom vector calculated
-by the fix is printed.  If <em>f_ID[N]</em> is used, then N must be in the
+any <A HREF = "compute.html">compute</A>, <A HREF = "fix.html">fix</A>, or atom-style
+<A HREF = "variable.html">variable</A>, this allows those time-averaged results to
+be written to a dump file.
+</P>
+<P>If <I>f_ID</I> is used as a attribute, then the per-atom vector calculated
+by the fix is printed.  If <I>f_ID[N]</I> is used, then N must be in the
 range from 1-M, which will print the Nth column of the M-length
-per-atom array calculated by the fix.</p>
-<p>The <em>v_name</em> attribute allows per-atom vectors calculated by a
-<a class="reference internal" href="variable.html"><em>variable</em></a> to be output.  The name in the attribute
+per-atom array calculated by the fix.
+</P>
+<P>The <I>v_name</I> attribute allows per-atom vectors calculated by a
+<A HREF = "variable.html">variable</A> to be output.  The name in the attribute
 should be replaced by the actual name of the variable that has been
 defined previously in the input script.  Only an atom-style variable
 can be referenced, since it is the only style that generates per-atom
-values.  Variables of style <em>atom</em> can reference individual atom
+values.  Variables of style <I>atom</I> can reference individual atom
 attributes, per-atom atom attributes, thermodynamic keywords, or
 invoke other computes, fixes, or variables when they are evaluated, so
 this is a very general means of creating quantities to output to a
-dump file.</p>
-<p>The <em>d_name</em> and <em>i_name</em> attributes allow to output custom per atom
+dump file.
+</P>
+<P>The <I>d_name</I> and <I>i_name</I> attributes allow to output custom per atom
 floating point or integer properties that are managed by
-<a class="reference internal" href="fix_property_atom.html"><em>fix property/atom</em></a>.</p>
-<p>See <a class="reference internal" href="Section_modify.html"><em>Section_modify</em></a> of the manual for information
+<A HREF = "fix_property_atom.html">fix property/atom</A>.
+</P>
+<P>See <A HREF = "Section_modify.html">Section_modify</A> of the manual for information
 on how to add new compute and fix styles to LAMMPS to calculate
-per-atom quantities which could then be output into dump files.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>To write gzipped dump files, you must compile LAMMPS with the
--DLAMMPS_GZIP option - see the <a class="reference internal" href="Section_start.html#start-2"><span>Making LAMMPS</span></a> section of the documentation.</p>
-<p>The <em>atom/mpiio</em>, <em>cfg/mpiio</em>, <em>custom/mpiio</em>, and <em>xyz/mpiio</em> styles
+per-atom quantities which could then be output into dump files.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>To write gzipped dump files, you must compile LAMMPS with the
+-DLAMMPS_GZIP option - see the <A HREF = "Section_start.html#start_2">Making
+LAMMPS</A> section of the documentation.
+</P>
+<P>The <I>atom/mpiio</I>, <I>cfg/mpiio</I>, <I>custom/mpiio</I>, and <I>xyz/mpiio</I> styles
 are part of the MPIIO package.  They are only enabled if LAMMPS was
-built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>The <em>xtc</em> style is part of the XTC package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.  This is
+built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>The <I>xtc</I> style is part of the XTC package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.  This is
 because some machines may not support the low-level XDR data format
 that XTC files are written with, which will result in a compile-time
 error when a low-level include file is not found.  Putting this style
@@ -664,80 +607,16 @@ files.  This option can be invoked at build time by adding
 Makefile, e.g. src/MAKE/Makefile.foo.  This compatibility mode has
 been tested successfully on Cray XT3/XT4/XT5 and IBM BlueGene/L
 machines and should also work on IBM BG/P, and Windows XP/Vista/7
-machines.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dump_image.html"><em>dump image</em></a>, <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a>,
-<a class="reference internal" href="undump.html"><em>undump</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The defaults for the <em>image</em> and <em>movie</em> styles are listed on the
-<a class="reference internal" href="dump_image.html"><em>dump image</em></a> doc page.</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
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\ No newline at end of file
+machines.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dump_image.html">dump image</A>, <A HREF = "dump_modify.html">dump_modify</A>,
+<A HREF = "undump.html">undump</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The defaults for the <I>image</I> and <I>movie</I> styles are listed on the
+<A HREF = "dump_image.html">dump image</A> doc page.
+</P>
+</HTML>
diff --git a/doc/dump_image.html b/doc/dump_image.html
index a8d23f6d19..c2babe4f63 100644
--- a/doc/dump_image.html
+++ b/doc/dump_image.html
@@ -1,711 +1,566 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="dump-image-command">
-<span id="index-0"></span><h1>dump image command<a class="headerlink" href="#dump-image-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="dump-movie-command">
-<h1>dump movie command<a class="headerlink" href="#dump-movie-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dump ID group-ID style N file color diameter keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID = user-assigned name for the dump</li>
-<li>group-ID = ID of the group of atoms to be imaged</li>
-<li>style = <em>image</em> or <em>movie</em> = style of dump command (other styles <em>atom</em> or <em>cfg</em> or <em>dcd</em> or <em>xtc</em> or <em>xyz</em> or <em>local</em> or <em>custom</em> are discussed on the <a class="reference internal" href="dump.html"><em>dump</em></a> doc page)</li>
-<li>N = dump every this many timesteps</li>
-<li>file = name of file to write image to</li>
-<li>color = atom attribute that determines color of each atom</li>
-<li>diameter = atom attribute that determines size of each atom</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>adiam</em> or <em>atom</em> or <em>bond</em> or <em>size</em> or <em>view</em> or <em>center</em> or <em>up</em> or <em>zoom</em> or <em>persp</em> or <em>box</em> or <em>axes</em> or <em>subbox</em> or <em>shiny</em> or <em>ssao</em></li>
-</ul>
-<pre class="literal-block">
-<em>adiam</em> value = number = numeric value for atom diameter (distance units)
-  <em>atom</em> = yes/no = do or do not draw atoms
-  <em>bond</em> values = color width = color and width of bonds
-    color = <em>atom</em> or <em>type</em> or <em>none</em>
-    width = number or <em>atom</em> or <em>type</em> or <em>none</em>
+
+
+<HR>
+
+<H3>dump image command 
+</H3>
+<H3>dump movie command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>dump ID group-ID style N file color diameter keyword value ... 
+</PRE>
+<UL><LI>ID = user-assigned name for the dump 
+
+<LI>group-ID = ID of the group of atoms to be imaged 
+
+<LI>style = <I>image</I> or <I>movie</I> = style of dump command (other styles <I>atom</I> or <I>cfg</I> or <I>dcd</I> or <I>xtc</I> or <I>xyz</I> or <I>local</I> or <I>custom</I> are discussed on the <A HREF = "dump.html">dump</A> doc page) 
+
+<LI>N = dump every this many timesteps 
+
+<LI>file = name of file to write image to 
+
+<LI>color = atom attribute that determines color of each atom 
+
+<LI>diameter = atom attribute that determines size of each atom 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>adiam</I> or <I>atom</I> or <I>bond</I> or <I>size</I> or <I>view</I> or <I>center</I> or <I>up</I> or <I>zoom</I> or <I>persp</I> or <I>box</I> or <I>axes</I> or <I>subbox</I> or <I>shiny</I> or <I>ssao</I> 
+
+<PRE>  <I>adiam</I> value = number = numeric value for atom diameter (distance units)
+  <I>atom</I> = yes/no = do or do not draw atoms
+  <I>bond</I> values = color width = color and width of bonds
+    color = <I>atom</I> or <I>type</I> or <I>none</I>
+    width = number or <I>atom</I> or <I>type</I> or <I>none</I>
       number = numeric value for bond width (distance units)
-  <em>size</em> values = width height = size of images
+  <I>size</I> values = width height = size of images
     width = width of image in # of pixels
     height = height of image in # of pixels
-  <em>view</em> values = theta phi = view of simulation box
+  <I>view</I> values = theta phi = view of simulation box
     theta = view angle from +z axis (degrees)
     phi = azimuthal view angle (degrees)
     theta or phi can be a variable (see below)
-  <em>center</em> values = flag Cx Cy Cz = center point of image
-    flag = &quot;s&quot; for static, &quot;d&quot; for dynamic
+  <I>center</I> values = flag Cx Cy Cz = center point of image
+    flag = "s" for static, "d" for dynamic
     Cx,Cy,Cz = center point of image as fraction of box dimension (0.5 = center of box)
     Cx,Cy,Cz can be variables (see below)
-  <em>up</em> values = Ux Uy Uz = direction that is &quot;up&quot; in image
+  <I>up</I> values = Ux Uy Uz = direction that is "up" in image
     Ux,Uy,Uz = components of up vector
     Ux,Uy,Uz can be variables (see below)
-  <em>zoom</em> value = zfactor = size that simulation box appears in image
-    zfactor = scale image size by factor &gt; 1 to enlarge, factor &lt; 1 to shrink
+  <I>zoom</I> value = zfactor = size that simulation box appears in image
+    zfactor = scale image size by factor > 1 to enlarge, factor < 1 to shrink
     zfactor can be a variable (see below)
-  <em>persp</em> value = pfactor = amount of &quot;perspective&quot; in image
-    pfactor = amount of perspective (0 = none, &lt; 1 = some, &gt; 1 = highly skewed)
+  <I>persp</I> value = pfactor = amount of "perspective" in image
+    pfactor = amount of perspective (0 = none, < 1 = some, > 1 = highly skewed)
     pfactor can be a variable (see below)
-  <em>box</em> values = yes/no diam = draw outline of simulation box
+  <I>box</I> values = yes/no diam = draw outline of simulation box
     yes/no = do or do not draw simulation box lines
     diam = diameter of box lines as fraction of shortest box length
-  <em>axes</em> values = yes/no length diam = draw xyz axes
+  <I>axes</I> values = yes/no length diam = draw xyz axes
     yes/no = do or do not draw xyz axes lines next to simulation box
     length = length of axes lines as fraction of respective box lengths
     diam = diameter of axes lines as fraction of shortest box length
-  <em>subbox</em> values = yes/no diam = draw outline of processor sub-domains
+  <I>subbox</I> values = yes/no diam = draw outline of processor sub-domains
     yes/no = do or do not draw sub-domain lines
     diam = diameter of sub-domain lines as fraction of shortest box length
-  <em>shiny</em> value = sfactor = shinyness of spheres and cylinders
+  <I>shiny</I> value = sfactor = shinyness of spheres and cylinders
     sfactor = shinyness of spheres and cylinders from 0.0 to 1.0
-  <em>ssao</em> value = yes/no seed dfactor = SSAO depth shading
+  <I>ssao</I> value = yes/no seed dfactor = SSAO depth shading
     yes/no = turn depth shading on/off
     seed = random # seed (positive integer)
-    dfactor = strength of shading from 0.0 to 1.0
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dump d0 all image 100 dump.*.jpg type type
+    dfactor = strength of shading from 0.0 to 1.0 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>dump d0 all image 100 dump.*.jpg type type
 dump d1 mobile image 500 snap.*.png element element ssao yes 4539 0.6
 dump d2 all image 200 img-*.ppm type type zoom 2.5 adiam 1.5 size 1280 720
 dump m0 all movie 1000 movie.mpg type type size 640 480
 dump m1 all movie 1000 movie.avi type type size 640 480
-dump m2 all movie 100 movie.m4v type type zoom 1.8 adiam v_value size 1280 720
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Dump a high-quality rendered image of the atom configuration every N
+dump m2 all movie 100 movie.m4v type type zoom 1.8 adiam v_value size 1280 720 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Dump a high-quality rendered image of the atom configuration every N
 timesteps and save the images either as a sequence of JPEG or PNG or
 PPM files, or as a single movie file.  The options for this command as
-well as the <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> command control what is
+well as the <A HREF = "dump_modify.html">dump_modify</A> command control what is
 included in the image or movie and how it appears.  A series of such
 images can easily be manually converted into an animated movie of your
 simulation or the process can be automated without writing the
 intermediate files using the dump movie style; see further details
 below.  Other dump styles store snapshots of numerical data asociated
-with atoms in various formats, as discussed on the <a class="reference internal" href="dump.html"><em>dump</em></a>
-doc page.</p>
-<p>Note that a set of images or a movie can be made after a simulation
-has been run, using the <a class="reference internal" href="rerun.html"><em>rerun</em></a> command to read snapshots
+with atoms in various formats, as discussed on the <A HREF = "dump.html">dump</A>
+doc page.
+</P>
+<P>Note that a set of images or a movie can be made after a simulation
+has been run, using the <A HREF = "rerun.html">rerun</A> command to read snapshots
 from an existing dump file, and using these dump commands in the rerun
-script to generate the images/movie.</p>
-<p>Here are two sample images, rendered as 1024x1024 JPEG files.  Click
-to see the full-size images:</p>
-<DIV ALIGN=center><a data-lightbox="group-default"
-                   href="_images/dump1.jpg"
-                   class=""
-                   title=""
-                   data-title=""
-                   ><img src="_images/dump1.jpg"
-                    class=""
-                    width="25%"
-                    height="auto"
-                    alt=""/>
-                    </a><a data-lightbox="group-default"
-                   href="_images/dump2.jpg"
-                   class=""
-                   title=""
-                   data-title=""
-                   ><img src="_images/dump2.jpg"
-                    class=""
-                    width="25%"
-                    height="auto"
-                    alt=""/>
-                    </a></DIV><p>Only atoms in the specified group are rendered in the image.  The
-<a class="reference internal" href="dump_modify.html"><em>dump_modify region and thresh</em></a> commands can also
-alter what atoms are included in the image.
-The filename suffix determines whether a JPEG, PNG, or PPM file is
-created with the <em>image</em> dump style.  If the suffix is &#8221;.jpg&#8221; or
-&#8221;.jpeg&#8221;, then a JPEG format file is created, if the suffix is &#8221;.png&#8221;,
+script to generate the images/movie.
+</P>
+<P>Here are two sample images, rendered as 1024x1024 JPEG files.  Click
+to see the full-size images:
+</P>
+<DIV ALIGN=center>
+
+<A HREF = "JPG/dump1.jpg"><IMG SRC = "JPG/dump1_small.jpg"></A>
+
+<A HREF = "JPG/dump2.jpg"><IMG SRC = "JPG/dump2_small.jpg"></A>
+
+</DIV>
+
+<P>Only atoms in the specified group are rendered in the image.  The
+<A HREF = "dump_modify.html">dump_modify region and thresh</A> commands can also
+alter what atoms are included in the image.</P>
+<P>The filename suffix determines whether a JPEG, PNG, or PPM file is
+created with the <I>image</I> dump style.  If the suffix is ".jpg" or
+".jpeg", then a JPEG format file is created, if the suffix is ".png",
 then a PNG format is created, else a PPM (aka NETPBM) format file is
 created.  The JPEG and PNG files are binary; PPM has a text mode
 header followed by binary data. JPEG images have lossy compression;
 PNG has lossless compression; and PPM files are uncompressed but can
 be compressed with gzip, if LAMMPS has been compiled with
--DLAMMPS_GZIP and a &#8221;.gz&#8221; suffix is used.</p>
-<p>Similarly, the format of the resulting movie is chosen with the
-<em>movie</em> dump style. This is handled by the underlying FFmpeg converter
+-DLAMMPS_GZIP and a ".gz" suffix is used.
+</P>
+<P>Similarly, the format of the resulting movie is chosen with the
+<I>movie</I> dump style. This is handled by the underlying FFmpeg converter
 and thus details have to be looked up in the FFmpeg documentation.
 Typical examples are: .avi, .mpg, .m4v, .mp4, .mkv, .flv, .mov, .gif
 Additional settings of the movie compression like bitrate and
-framerate can be set using the <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> command.</p>
-<p>To write out JPEG and PNG format files, you must build LAMMPS with
+framerate can be set using the <A HREF = "dump_modify.html">dump_modify</A> command.
+</P>
+<P>To write out JPEG and PNG format files, you must build LAMMPS with
 support for the corresponding JPEG or PNG library. To convert images
 into movies, LAMMPS has to be compiled with the -DLAMMPS_FFMPEG
-flag. See <a class="reference internal" href="Section_start.html#start-2-4"><span>this section</span></a> of the manual
-for instructions on how to do this.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Because periodic boundary conditions are enforced only
+flag. See <A HREF = "Section_start.html#start_2_4">this section</A> of the manual
+for instructions on how to do this.
+</P>
+<P>IMPORTANT NOTE: Because periodic boundary conditions are enforced only
 on timesteps when neighbor lists are rebuilt, the coordinates of an
-atom in the image may be slightly outside the simulation box.</p>
-</div>
-<hr class="docutils" />
-<p>Dumps are performed on timesteps that are a multiple of N (including
+atom in the image may be slightly outside the simulation box.
+</P>
+<HR>
+
+<P>Dumps are performed on timesteps that are a multiple of N (including
 timestep 0) and on the last timestep of a minimization if the
 minimization converges.  Note that this means a dump will not be
 performed on the initial timestep after the dump command is invoked,
 if the current timestep is not a multiple of N.  This behavior can be
-changed via the <a class="reference internal" href="dump_modify.html"><em>dump_modify first</em></a> command, which
+changed via the <A HREF = "dump_modify.html">dump_modify first</A> command, which
 can be useful if the dump command is invoked after a minimization
 ended on an arbitrary timestep.  N can be changed between runs by
-using the <a class="reference internal" href="dump_modify.html"><em>dump_modify every</em></a> command.</p>
-<p>Dump <em>image</em> filenames must contain a wildcard character &#8220;*&#8221;, so that
-one image file per snapshot is written.  The &#8220;*&#8221; character is replaced
+using the <A HREF = "dump_modify.html">dump_modify every</A> command.
+</P>
+<P>Dump <I>image</I> filenames must contain a wildcard character "*", so that
+one image file per snapshot is written.  The "*" character is replaced
 with the timestep value.  For example, tmp.dump.*.jpg becomes
 tmp.dump.0.jpg, tmp.dump.10000.jpg, tmp.dump.20000.jpg, etc.  Note
-that the <a class="reference internal" href="dump_modify.html"><em>dump_modify pad</em></a> command can be used to
+that the <A HREF = "dump_modify.html">dump_modify pad</A> command can be used to
 insure all timestep numbers are the same length (e.g. 00010), which
 can make it easier to convert a series of images into a movie in the
-correct ordering.</p>
-<p>Dump <em>movie</em> filenames on the other hand, must not have any wildcard
+correct ordering.
+</P>
+<P>Dump <I>movie</I> filenames on the other hand, must not have any wildcard
 character since only one file combining all images into a single
-movie will be written by the movie encoder.</p>
-<hr class="docutils" />
-<p>The <em>color</em> and <em>diameter</em> settings determine the color and size of
+movie will be written by the movie encoder.
+</P>
+<HR>
+
+<P>The <I>color</I> and <I>diameter</I> settings determine the color and size of
 atoms rendered in the image.  They can be any atom attribute defined
-for the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command, including <em>type</em> and
-<em>element</em>.  This includes per-atom quantities calculated by a
-<a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="fix.html"><em>fix</em></a>, or <a class="reference internal" href="variable.html"><em>variable</em></a>,
-which are prefixed by &#8220;<a href="#id9"><span class="problematic" id="id10">c_</span></a>&#8221;, &#8220;<a href="#id11"><span class="problematic" id="id12">f_</span></a>&#8221;, or &#8220;<a href="#id13"><span class="problematic" id="id14">v_</span></a>&#8221; respectively.  Note that the
-<em>diameter</em> setting can be overridden with a numeric value by the
-optional <em>adiam</em> keyword, in which case you can specify the <em>diameter</em>
-setting with any valid atom attribute.</p>
-<p>If <em>type</em> is specified for the <em>color</em> setting, then the color of each
+for the <A HREF = "dump.html">dump custom</A> command, including <I>type</I> and
+<I>element</I>.  This includes per-atom quantities calculated by a
+<A HREF = "compute.html">compute</A>, <A HREF = "fix.html">fix</A>, or <A HREF = "variable.html">variable</A>,
+which are prefixed by "c_", "f_", or "v_" respectively.  Note that the
+<I>diameter</I> setting can be overridden with a numeric value by the
+optional <I>adiam</I> keyword, in which case you can specify the <I>diameter</I>
+setting with any valid atom attribute.
+</P>
+<P>If <I>type</I> is specified for the <I>color</I> setting, then the color of each
 atom is determined by its atom type.  By default the mapping of types
-to colors is as follows:</p>
-<ul class="simple">
-<li>type 1 = red</li>
-<li>type 2 = green</li>
-<li>type 3 = blue</li>
-<li>type 4 = yellow</li>
-<li>type 5 = aqua</li>
-<li>type 6 = cyan</li>
-</ul>
-<p>and repeats itself for types &gt; 6.  This mapping can be changed by the
-<a class="reference internal" href="dump_modify.html"><em>dump_modify acolor</em></a> command.</p>
-<p>If <em>type</em> is specified for the <em>diameter</em> setting then the diameter of
+to colors is as follows:
+</P>
+<UL><LI>type 1 = red
+<LI>type 2 = green
+<LI>type 3 = blue
+<LI>type 4 = yellow
+<LI>type 5 = aqua
+<LI>type 6 = cyan 
+</UL>
+<P>and repeats itself for types > 6.  This mapping can be changed by the
+<A HREF = "dump_modify.html">dump_modify acolor</A> command.
+</P>
+<P>If <I>type</I> is specified for the <I>diameter</I> setting then the diameter of
 each atom is determined by its atom type.  By default all types have
-diameter 1.0.  This mapping can be changed by the <a class="reference internal" href="dump_modify.html"><em>dump_modify adiam</em></a> command.</p>
-<p>If <em>element</em> is specified for the <em>color</em> and/or <em>diameter</em> setting,
+diameter 1.0.  This mapping can be changed by the <A HREF = "dump_modify.html">dump_modify
+adiam</A> command.
+</P>
+<P>If <I>element</I> is specified for the <I>color</I> and/or <I>diameter</I> setting,
 then the color and/or diameter of each atom is determined by which
 element it is, which in turn is specified by the element-to-type
-mapping specified by the &#8220;dump_modify element&#8221; command.  By default
+mapping specified by the "dump_modify element" command.  By default
 every atom type is C (carbon).  Every element has a color and diameter
 associated with it, which is the same as the colors and sizes used by
-the <a class="reference external" href="http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</a> visualization package.</p>
-<p>If other atom attributes are used for the <em>color</em> or <em>diameter</em>
-settings, they are interpreted in the following way.</p>
-<p>If &#8220;vx&#8221;, for example, is used as the <em>color</em> setting, then the color
+the <A HREF = "http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</A> visualization package.
+</P>
+
+
+<P>If other atom attributes are used for the <I>color</I> or <I>diameter</I>
+settings, they are interpreted in the following way.
+</P>
+<P>If "vx", for example, is used as the <I>color</I> setting, then the color
 of the atom will depend on the x-component of its velocity.  The
 association of a per-atom value with a specific color is determined by
-a &#8220;color map&#8221;, which can be specified via the
-<a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> command.  The basic idea is that the
+a "color map", which can be specified via the
+<A HREF = "dump_modify.html">dump_modify</A> command.  The basic idea is that the
 atom-attribute will be within a range of values, and every value
 within the range is mapped to a specific color.  Depending on how the
 color map is defined, that mapping can take place via interpolation so
-that a value of -3.2 is halfway between &#8220;red&#8221; and &#8220;blue&#8221;, or
-discretely so that the value of -3.2 is &#8220;orange&#8221;.</p>
-<p>If &#8220;vx&#8221;, for example, is used as the <em>diameter</em> setting, then the atom
+that a value of -3.2 is halfway between "red" and "blue", or
+discretely so that the value of -3.2 is "orange".
+</P>
+<P>If "vx", for example, is used as the <I>diameter</I> setting, then the atom
 will be rendered using the x-component of its velocity as the
-diameter.  If the per-atom value &lt;= 0.0, them the atom will not be
+diameter.  If the per-atom value <= 0.0, them the atom will not be
 drawn.  Note that finite-size spherical particles, as defined by
-<a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a> define a per-particle radius or
-diameter, which can be used as the <em>diameter</em> setting.</p>
-<hr class="docutils" />
-<p>The various kewords listed above control how the image is rendered.
+<A HREF = "atom_style.html">atom_style sphere</A> define a per-particle radius or
+diameter, which can be used as the <I>diameter</I> setting.
+</P>
+<HR>
+
+<P>The various kewords listed above control how the image is rendered.
 As listed below, all of the keywords have defaults, most of which you
-will likely not need to change.  The <a class="reference internal" href="dump_modify.html"><em>dump modify</em></a>
+will likely not need to change.  The <A HREF = "dump_modify.html">dump modify</A>
 also has options specific to the dump image style, particularly for
-assigning colors to atoms, bonds, and other image features.</p>
-<hr class="docutils" />
-<p>The <em>adiam</em> keyword allows you to override the <em>diameter</em> setting to a
+assigning colors to atoms, bonds, and other image features.
+</P>
+<HR>
+
+<P>The <I>adiam</I> keyword allows you to override the <I>diameter</I> setting to a
 per-atom attribute with a specified numeric value.  All atoms will be
 drawn with that diameter, e.g. 1.5, which is in whatever distance
-<a class="reference internal" href="units.html"><em>units</em></a> the input script defines, e.g. Angstroms.</p>
-<p>The <em>atom</em> keyword allow you to turn off the drawing of all atoms,
-if the specified value is <em>no</em>.</p>
-<p>The <em>bond</em> keyword allows to you to alter how bonds are drawn.  A bond
+<A HREF = "units.html">units</A> the input script defines, e.g. Angstroms.
+</P>
+<P>The <I>atom</I> keyword allow you to turn off the drawing of all atoms,
+if the specified value is <I>no</I>.
+</P>
+<P>The <I>bond</I> keyword allows to you to alter how bonds are drawn.  A bond
 is only drawn if both atoms in the bond are being drawn due to being
 in the specified group and due to other selection criteria
 (e.g. region, threshhold settings of the
-<a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> command).  By default, bonds are drawn
+<A HREF = "dump_modify.html">dump_modify</A> command).  By default, bonds are drawn
 if they are defined in the input data file as read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command.  Using <em>none</em> for both the bond
-<em>color</em> and <em>width</em> value will turn off the drawing of all bonds.</p>
-<p>If <em>atom</em> is specified for the bond <em>color</em> value, then each bond is
+<A HREF = "read_data.html">read_data</A> command.  Using <I>none</I> for both the bond
+<I>color</I> and <I>width</I> value will turn off the drawing of all bonds.
+</P>
+<P>If <I>atom</I> is specified for the bond <I>color</I> value, then each bond is
 drawn in 2 halves, with the color of each half being the color of the
-atom at that end of the bond.</p>
-<p>If <em>type</em> is specified for the <em>color</em> value, then the color of each
+atom at that end of the bond.
+</P>
+<P>If <I>type</I> is specified for the <I>color</I> value, then the color of each
 bond is determined by its bond type.  By default the mapping of bond
-types to colors is as follows:</p>
-<ul class="simple">
-<li>type 1 = red</li>
-<li>type 2 = green</li>
-<li>type 3 = blue</li>
-<li>type 4 = yellow</li>
-<li>type 5 = aqua</li>
-<li>type 6 = cyan</li>
-</ul>
-<p>and repeats itself for bond types &gt; 6.  This mapping can be changed by
-the <a class="reference internal" href="dump_modify.html"><em>dump_modify bcolor</em></a> command.</p>
-<p>The bond <em>width</em> value can be a numeric value or <em>atom</em> or <em>type</em> (or
-<em>none</em> as indicated above).</p>
-<p>If a numeric value is specified, then all bonds will be drawn as
+types to colors is as follows:
+</P>
+<UL><LI>type 1 = red
+<LI>type 2 = green
+<LI>type 3 = blue
+<LI>type 4 = yellow
+<LI>type 5 = aqua
+<LI>type 6 = cyan 
+</UL>
+<P>and repeats itself for bond types > 6.  This mapping can be changed by
+the <A HREF = "dump_modify.html">dump_modify bcolor</A> command.
+</P>
+<P>The bond <I>width</I> value can be a numeric value or <I>atom</I> or <I>type</I> (or
+<I>none</I> as indicated above).
+</P>
+<P>If a numeric value is specified, then all bonds will be drawn as
 cylinders with that diameter, e.g. 1.0, which is in whatever distance
-<a class="reference internal" href="units.html"><em>units</em></a> the input script defines, e.g. Angstroms.</p>
-<p>If <em>atom</em> is specified for the <em>width</em> value, then each bond
+<A HREF = "units.html">units</A> the input script defines, e.g. Angstroms.
+</P>
+<P>If <I>atom</I> is specified for the <I>width</I> value, then each bond
 will be drawn with a width corresponding to the minimum diameter
-of the 2 atoms in the bond.</p>
-<p>If <em>type</em> is specified for the <em>width</em> value then the diameter of each
+of the 2 atoms in the bond.
+</P>
+<P>If <I>type</I> is specified for the <I>width</I> value then the diameter of each
 bond is determined by its bond type.  By default all types have
-diameter 0.5.  This mapping can be changed by the <a class="reference internal" href="dump_modify.html"><em>dump_modify bdiam</em></a> command.</p>
-<hr class="docutils" />
-<p>The <em>size</em> keyword sets the width and height of the created images,
-i.e. the number of pixels in each direction.</p>
-<hr class="docutils" />
-<p>The <em>view</em>, <em>center</em>, <em>up</em>, <em>zoom</em>, and <em>persp</em> values determine how
+diameter 0.5.  This mapping can be changed by the <A HREF = "dump_modify.html">dump_modify
+bdiam</A> command.
+</P>
+<HR>
+
+<P>The <I>size</I> keyword sets the width and height of the created images,
+i.e. the number of pixels in each direction.
+</P>
+<HR>
+
+<P>The <I>view</I>, <I>center</I>, <I>up</I>, <I>zoom</I>, and <I>persp</I> values determine how
 3d simulation space is mapped to the 2d plane of the image.  Basically
-they control how the simulation box appears in the image.</p>
-<p>All of the <em>view</em>, <em>center</em>, <em>up</em>, <em>zoom</em>, and <em>persp</em> values can be
+they control how the simulation box appears in the image.
+</P>
+<P>All of the <I>view</I>, <I>center</I>, <I>up</I>, <I>zoom</I>, and <I>persp</I> values can be
 specified as numeric quantities, whose meaning is explained below.
-Any of them can also be specified as an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a>, by using v_name as the value, where &#8220;name&#8221; is
+Any of them can also be specified as an <A HREF = "variable.html">equal-style
+variable</A>, by using v_name as the value, where "name" is
 the variable name.  In this case the variable will be evaluated on the
 timestep each image is created to create a new value.  If the
 equal-style variable is time-dependent, this is a means of changing
 the way the simulation box appears from image to image, effectively
-doing a pan or fly-by view of your simulation.</p>
-<p>The <em>view</em> keyword determines the viewpoint from which the simulation
-box is viewed, looking towards the <em>center</em> point.  The <em>theta</em> value
+doing a pan or fly-by view of your simulation.
+</P>
+<P>The <I>view</I> keyword determines the viewpoint from which the simulation
+box is viewed, looking towards the <I>center</I> point.  The <I>theta</I> value
 is the vertical angle from the +z axis, and must be an angle from 0 to
-180 degrees.  The <em>phi</em> value is an azimuthal angle around the z axis
+180 degrees.  The <I>phi</I> value is an azimuthal angle around the z axis
 and can be positive or negative.  A value of 0.0 is a view along the
-+x axis, towards the <em>center</em> point.  If <em>theta</em> or <em>phi</em> are
++x axis, towards the <I>center</I> point.  If <I>theta</I> or <I>phi</I> are
 specified via variables, then the variable values should be in
-degrees.</p>
-<p>The <em>center</em> keyword determines the point in simulation space that
-will be at the center of the image.  <em>Cx</em>, <em>Cy</em>, and <em>Cz</em> are
+degrees.
+</P>
+<P>The <I>center</I> keyword determines the point in simulation space that
+will be at the center of the image.  <I>Cx</I>, <I>Cy</I>, and <I>Cz</I> are
 speficied as fractions of the box dimensions, so that (0.5,0.5,0.5) is
 the center of the simulation box.  These values do not have to be
 between 0.0 and 1.0, if you want the simulation box to be offset from
 the center of the image.  Note, however, that if you choose strange
-values for <em>Cx</em>, <em>Cy</em>, or <em>Cz</em> you may get a blank image.  Internally,
-<em>Cx</em>, <em>Cy</em>, and <em>Cz</em> are converted into a point in simulation space.
-If <em>flag</em> is set to &#8220;s&#8221; for static, then this conversion is done once,
-at the time the dump command is issued.  If <em>flag</em> is set to &#8220;d&#8221; for
+values for <I>Cx</I>, <I>Cy</I>, or <I>Cz</I> you may get a blank image.  Internally,
+<I>Cx</I>, <I>Cy</I>, and <I>Cz</I> are converted into a point in simulation space.
+If <I>flag</I> is set to "s" for static, then this conversion is done once,
+at the time the dump command is issued.  If <I>flag</I> is set to "d" for
 dynamic then the conversion is performed every time a new image is
 created.  If the box size or shape is changing, this will adjust the
-center point in simulation space.</p>
-<p>The <em>up</em> keyword determines what direction in simulation space will be
-&#8220;up&#8221; in the image.  Internally it is stored as a vector that is in the
-plane perpendicular to the view vector implied by the <em>theta</em> and
-<em>pni</em> values, and which is also in the plane defined by the view
+center point in simulation space.
+</P>
+<P>The <I>up</I> keyword determines what direction in simulation space will be
+"up" in the image.  Internally it is stored as a vector that is in the
+plane perpendicular to the view vector implied by the <I>theta</I> and
+<I>pni</I> values, and which is also in the plane defined by the view
 vector and user-specified up vector.  Thus this internal vector is
-computed from the user-specified <em>up</em> vector as</p>
-<div class="highlight-python"><div class="highlight"><pre>up_internal = view cross (up cross view)
-</pre></div>
-</div>
-<p>This means the only restriction on the specified <em>up</em> vector is that
-it cannot be parallel to the <em>view</em> vector, implied by the <em>theta</em> and
-<em>phi</em> values.</p>
-<p>The <em>zoom</em> keyword scales the size of the simulation box as it appears
-in the image.  The default <em>zfactor</em> value of 1 should display an
-image mostly filled by the atoms in the simulation box.  A <em>zfactor</em> &gt;
-1 will make the simulation box larger; a <em>zfactor</em> &lt; 1 will make it
-smaller.  <em>Zfactor</em> must be a value &gt; 0.0.</p>
-<p>The <em>persp</em> keyword determines how much depth perspective is present
+computed from the user-specified <I>up</I> vector as
+</P>
+<PRE>up_internal = view cross (up cross view) 
+</PRE>
+<P>This means the only restriction on the specified <I>up</I> vector is that
+it cannot be parallel to the <I>view</I> vector, implied by the <I>theta</I> and
+<I>phi</I> values.
+</P>
+<P>The <I>zoom</I> keyword scales the size of the simulation box as it appears
+in the image.  The default <I>zfactor</I> value of 1 should display an
+image mostly filled by the atoms in the simulation box.  A <I>zfactor</I> >
+1 will make the simulation box larger; a <I>zfactor</I> < 1 will make it
+smaller.  <I>Zfactor</I> must be a value > 0.0.
+</P>
+<P>The <I>persp</I> keyword determines how much depth perspective is present
 in the image.  Depth perspective makes lines that are parallel in
-simulation space appear non-parallel in the image.  A <em>pfactor</em> value
+simulation space appear non-parallel in the image.  A <I>pfactor</I> value
 of 0.0 means that parallel lines will meet at infininty (1.0/pfactor),
-which is an orthographic rendering with no persepctive.  A <em>pfactor</em>
-value between 0.0 and 1.0 will introduce more perspective.  A <em>pfactor</em>
-value &gt; 1 will create a highly skewed image with a large amount of
-perspective.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The <em>persp</em> keyword is not yet supported as an option.</p>
-</div>
-<hr class="docutils" />
-<p>The <em>box</em> keyword determines if and how the simulation box boundaries
-are rendered as thin cylinders in the image.  If <em>no</em> is set, then the
-box boundaries are not drawn and the <em>diam</em> setting is ignored.  If
-<em>yes</em> is set, the 12 edges of the box are drawn, with a diameter that
+which is an orthographic rendering with no persepctive.  A <I>pfactor</I>
+value between 0.0 and 1.0 will introduce more perspective.  A <I>pfactor</I>
+value > 1 will create a highly skewed image with a large amount of
+perspective.
+</P>
+<P>IMPORTANT NOTE: The <I>persp</I> keyword is not yet supported as an option.
+</P>
+<HR>
+
+<P>The <I>box</I> keyword determines if and how the simulation box boundaries
+are rendered as thin cylinders in the image.  If <I>no</I> is set, then the
+box boundaries are not drawn and the <I>diam</I> setting is ignored.  If
+<I>yes</I> is set, the 12 edges of the box are drawn, with a diameter that
 is a fraction of the shortest box length in x,y,z (for 3d) or x,y (for
-2d).  The color of the box boundaries can be set with the <a class="reference internal" href="dump_modify.html"><em>dump_modify boxcolor</em></a> command.</p>
-<p>The <em>axes</em> keyword determines if and how the coordinate axes are
-rendered as thin cylinders in the image.  If <em>no</em> is set, then the
-axes are not drawn and the <em>length</em> and <em>diam</em> settings are ignored.
-If <em>yes</em> is set, 3 thin cylinders are drawn to represent the x,y,z
+2d).  The color of the box boundaries can be set with the <A HREF = "dump_modify.html">dump_modify
+boxcolor</A> command.
+</P>
+<P>The <I>axes</I> keyword determines if and how the coordinate axes are
+rendered as thin cylinders in the image.  If <I>no</I> is set, then the
+axes are not drawn and the <I>length</I> and <I>diam</I> settings are ignored.
+If <I>yes</I> is set, 3 thin cylinders are drawn to represent the x,y,z
 axes in colors red,green,blue.  The origin of these cylinders will be
-offset from the lower left corner of the box by 10%.  The <em>length</em>
+offset from the lower left corner of the box by 10%.  The <I>length</I>
 setting determines how long the cylinders will be as a fraction of the
-respective box lengths.  The <em>diam</em> setting determines their thickness
+respective box lengths.  The <I>diam</I> setting determines their thickness
 as a fraction of the shortest box length in x,y,z (for 3d) or x,y (for
-2d).</p>
-<p>The <em>subbox</em> keyword determines if and how processor sub-domain
-boundaries are rendered as thin cylinders in the image.  If <em>no</em> is
+2d).
+</P>
+<P>The <I>subbox</I> keyword determines if and how processor sub-domain
+boundaries are rendered as thin cylinders in the image.  If <I>no</I> is
 set (default), then the sub-domain boundaries are not drawn and the
-<em>diam</em> setting is ignored.  If <em>yes</em> is set, the 12 edges of each
+<I>diam</I> setting is ignored.  If <I>yes</I> is set, the 12 edges of each
 processor sub-domain are drawn, with a diameter that is a fraction of
 the shortest box length in x,y,z (for 3d) or x,y (for 2d).  The color
-of the sub-domain boundaries can be set with the <a class="reference internal" href="dump_modify.html"><em>dump_modify boxcolor</em></a> command.</p>
-<hr class="docutils" />
-<p>The <em>shiny</em> keyword determines how shiny the objects rendered in the
-image will appear.  The <em>sfactor</em> value must be a value 0.0 &lt;=
-<em>sfactor</em> &lt;= 1.0, where <em>sfactor</em> = 1 is a highly reflective surface
-and <em>sfactor</em> = 0 is a rough non-shiny surface.</p>
-<p>The <em>ssao</em> keyword turns on/off a screen space ambient occlusion
-(SSAO) model for depth shading.  If <em>yes</em> is set, then atoms further
+of the sub-domain boundaries can be set with the <A HREF = "dump_modify.html">dump_modify
+boxcolor</A> command.
+</P>
+<HR>
+
+<P>The <I>shiny</I> keyword determines how shiny the objects rendered in the
+image will appear.  The <I>sfactor</I> value must be a value 0.0 <=
+<I>sfactor</I> <= 1.0, where <I>sfactor</I> = 1 is a highly reflective surface
+and <I>sfactor</I> = 0 is a rough non-shiny surface.
+</P>
+<P>The <I>ssao</I> keyword turns on/off a screen space ambient occlusion
+(SSAO) model for depth shading.  If <I>yes</I> is set, then atoms further
 away from the viewer are darkened via a randomized process, which is
 perceived as depth.  The calculation of this effect can increase the
 cost of computing the image by roughly 2x.  The strength of the effect
-can be scaled by the <em>dfactor</em> parameter.  If <em>no</em> is set, no depth
-shading is performed.</p>
-<hr class="docutils" />
-<p>A series of JPEG, PNG, or PPM images can be converted into a movie
+can be scaled by the <I>dfactor</I> parameter.  If <I>no</I> is set, no depth
+shading is performed.
+</P>
+<HR>
+
+<P>A series of JPEG, PNG, or PPM images can be converted into a movie
 file and then played as a movie using commonly available tools. Using
-dump style <em>movie</em> automates this step and avoids the intermediate
+dump style <I>movie</I> automates this step and avoids the intermediate
 step of writing (many) image snapshot file. But LAMMPS has to be
 compiled with -DLAMMPS_FFMPEG and an FFmpeg executable have to be
-installed.</p>
-<p>To manually convert JPEG, PNG or PPM files into an animated GIF or
-MPEG or other movie file you can use:</p>
-<ul class="simple">
-<li><ol class="first loweralpha">
-<li>Use the ImageMagick convert program.</li>
-</ol>
-</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>% convert *.jpg foo.gif
-% convert -loop 1 *.ppm foo.mpg
-</pre></div>
-</div>
-<p>Animated GIF files from ImageMagick are unoptimized. You can use a
+installed.
+</P>
+<P>To manually convert JPEG, PNG or PPM files into an animated GIF or
+MPEG or other movie file you can use:
+</P>
+<UL><LI>a) Use the ImageMagick convert program. 
+
+<PRE>% convert *.jpg foo.gif
+% convert -loop 1 *.ppm foo.mpg 
+</PRE>
+<P>Animated GIF files from ImageMagick are unoptimized. You can use a
 program like gifsicle to optimize and massively shrink them.
 MPEG files created by ImageMagick are in MPEG-1 format with rather
-inefficient compression and low quality.</p>
-<ul class="simple">
-<li><ol class="first loweralpha" start="2">
-<li>Use QuickTime.</li>
-</ol>
-</li>
-</ul>
-<p>Select &#8220;Open Image Sequence&#8221; under the File menu Load the images into
-QuickTime to animate them Select &#8220;Export&#8221; under the File menu Save the
-movie as a QuickTime movie (<a href="#id7"><span class="problematic" id="id8">*</span></a>.mov) or in another format.  QuickTime
+inefficient compression and low quality.
+</P>
+<LI>b) Use QuickTime. 
+
+<P>Select "Open Image Sequence" under the File menu Load the images into
+QuickTime to animate them Select "Export" under the File menu Save the
+movie as a QuickTime movie (*.mov) or in another format.  QuickTime
 can generate very high quality and efficiently compressed movie
 files. Some of the supported formats require to buy a license and some
 are not readable on all platforms until specific runtime libraries are
-installed.</p>
-<ul class="simple">
-<li><ol class="first loweralpha" start="3">
-<li>Use FFmpeg</li>
-</ol>
-</li>
-</ul>
-<p>FFmpeg is a command line tool that is available on many platforms and
-allows extremely flexible encoding and decoding of movies.</p>
-<div class="highlight-python"><div class="highlight"><pre>cat snap.*.jpg | ffmpeg -y -f image2pipe -c:v mjpeg -i - -b:v 2000k movie.m4v
-cat snap.*.ppm | ffmpeg -y -f image2pipe -c:v ppm -i - -b:v 2400k movie.avi
-</pre></div>
-</div>
-<p>Frontends for FFmpeg exist for multiple platforms. For more
-information see the <a class="reference external" href="http://www.ffmpeg.org/">FFmpeg homepage</a></p>
-<hr class="docutils" />
-<p>Play the movie:</p>
-<ul class="simple">
-<li><ol class="first loweralpha">
-<li>Use your browser to view an animated GIF movie.</li>
-</ol>
-</li>
-</ul>
-<p>Select &#8220;Open File&#8221; under the File menu
-Load the animated GIF file</p>
-<ul class="simple">
-<li>b) Use the freely available mplayer or ffplay tool to view a
+installed.
+</P>
+<LI>c) Use FFmpeg  
+
+<P>FFmpeg is a command line tool that is available on many platforms and
+allows extremely flexible encoding and decoding of movies.
+</P>
+<PRE>cat snap.*.jpg | ffmpeg -y -f image2pipe -c:v mjpeg -i - -b:v 2000k movie.m4v
+cat snap.*.ppm | ffmpeg -y -f image2pipe -c:v ppm -i - -b:v 2400k movie.avi 
+</PRE>
+<P>Frontends for FFmpeg exist for multiple platforms. For more
+information see the <A HREF = "http://www.ffmpeg.org/">FFmpeg homepage</A>
+</P>
+
+</UL>
+<HR>
+
+<P>Play the movie:
+</P>
+<UL><LI>a) Use your browser to view an animated GIF movie. 
+
+<P>Select "Open File" under the File menu
+Load the animated GIF file
+</P>
+<LI>b) Use the freely available mplayer or ffplay tool to view a
 movie. Both are available for multiple OSes and support a large
-variety of file formats and decoders.</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>% mplayer foo.mpg
-% ffplay bar.avi
-</pre></div>
-</div>
-<ul class="simple">
-<li>c) Use the <a class="reference external" href="http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</a>
-<a class="reference external" href="http://www.sandia.gov/~sjplimp/pizza/doc/animate.html">animate tool</a>,
-which works directly on a series of image files.</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">a</span> <span class="o">=</span> <span class="n">animate</span><span class="p">(</span><span class="s">&quot;foo*.jpg&quot;</span><span class="p">)</span>
-</pre></div>
-</div>
-<ul class="simple">
-<li>d) QuickTime and other Windows- or MacOS-based media players can
+variety of file formats and decoders. 
+
+<PRE>% mplayer foo.mpg 
+% ffplay bar.avi 
+</PRE>
+<LI>c) Use the <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</A>
+<A HREF = "http://www.sandia.gov/~sjplimp/pizza/doc/animate.html">animate tool</A>,
+which works directly on a series of image files. 
+
+<PRE>a = animate("foo*.jpg") 
+</PRE>
+<LI>d) QuickTime and other Windows- or MacOS-based media players can
 obviously play movie files directly. Similarly for corresponding tools
 bundled with Linux desktop environments.  However, due to licensing
 issues with some file formats, the formats may require installing
 additional libraries, purchasing a license, or may not be
-supported.</li>
-</ul>
-<hr class="docutils" />
-<p>See <a class="reference internal" href="Section_modify.html"><em>Section_modify</em></a> of the manual for information
+supported. 
+</UL>
+<HR>
+
+<P>See <A HREF = "Section_modify.html">Section_modify</A> of the manual for information
 on how to add new compute and fix styles to LAMMPS to calculate
-per-atom quantities which could then be output into dump files.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>To write JPEG images, you must use the -DLAMMPS_JPEG switch when
+per-atom quantities which could then be output into dump files.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>To write JPEG images, you must use the -DLAMMPS_JPEG switch when
 building LAMMPS and link with a JPEG library. To write PNG images, you
 must use the -DLAMMPS_PNG switch when building LAMMPS and link with a
-PNG library.</p>
-<p>To write <em>movie</em> dumps, you must use the -DLAMMPS_FFMPEG switch when
+PNG library.
+</P>
+<P>To write <I>movie</I> dumps, you must use the -DLAMMPS_FFMPEG switch when
 building LAMMPS and have the FFmpeg executable available on the
-machine where LAMMPS is being run.  Typically it&#8217;s name is lowercase,
-i.e. ffmpeg.</p>
-<p>See the <a class="reference internal" href="Section_start.html#start-2-4"><span>Making LAMMPS</span></a> section of the
-documentation for details on how to compile with optional switches.</p>
-<p>Note that since FFmpeg is run as an external program via a pipe,
+machine where LAMMPS is being run.  Typically it's name is lowercase,
+i.e. ffmpeg.
+</P>
+<P>See the <A HREF = "Section_start.html#start_2_4">Making LAMMPS</A> section of the
+documentation for details on how to compile with optional switches.
+</P>
+<P>Note that since FFmpeg is run as an external program via a pipe,
 LAMMPS has limited control over its execution and no knowledge about
 errors and warnings printed by it. Those warnings and error messages
 will be printed to the screen only. Due to the way image data is
-communicated to FFmpeg, it will often print the message</p>
-<div class="highlight-python"><div class="highlight"><pre>pipe:: Input/output error
-</pre></div>
-</div>
-<p>which can be safely ignored. Other warnings
+communicated to FFmpeg, it will often print the message 
+</P>
+<PRE>pipe:: Input/output error 
+</PRE>
+<P>which can be safely ignored. Other warnings
 and errors have to be addressed according to the FFmpeg documentation.
 One known issue is that certain movie file formats (e.g. MPEG level 1
 and 2 format streams) have video bandwith limits that can be crossed
 when rendering too large of image sizes. Typical warnings look like
-this:</p>
-<div class="highlight-python"><div class="highlight"><pre>[mpeg @ 0x98b5e0] packet too large, ignoring buffer limits to mux it
+this:
+</P>
+<PRE>[mpeg @ 0x98b5e0] packet too large, ignoring buffer limits to mux it
 [mpeg @ 0x98b5e0] buffer underflow st=0 bufi=281407 size=285018
-[mpeg @ 0x98b5e0] buffer underflow st=0 bufi=283448 size=285018
-</pre></div>
-</div>
-<p>In this case it is recommended to either reduce the size of the image
+[mpeg @ 0x98b5e0] buffer underflow st=0 bufi=283448 size=285018 
+</PRE>
+<P>In this case it is recommended to either reduce the size of the image
 or encode in a different format that is also supported by your copy of
 FFmpeg, and which does not have this limitation (e.g. .avi, .mkv,
-mp4).</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dump.html"><em>dump</em></a>, <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a>, <a class="reference internal" href="undump.html"><em>undump</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The defaults for the keywords are as follows:</p>
-<ul class="simple">
-<li>adiam = not specified (use diameter setting)</li>
-<li>atom = yes</li>
-<li>bond = none none (if no bonds in system)</li>
-<li>bond = atom 0.5 (if bonds in system)</li>
-<li>size = 512 512</li>
-<li>view = 60 30 (for 3d)</li>
-<li>view = 0 0 (for 2d)</li>
-<li>center = s 0.5 0.5 0.5</li>
-<li>up = 0 0 1 (for 3d)</li>
-<li>up = 0 1 0 (for 2d)</li>
-<li>zoom = 1.0</li>
-<li>persp = 0.0</li>
-<li>box = yes 0.02</li>
-<li>axes = no 0.0 0.0</li>
-<li>subbox no 0.0</li>
-<li>shiny = 1.0</li>
-<li>ssao = no</li>
-</ul>
-</div>
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+mp4).
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dump.html">dump</A>, <A HREF = "dump_modify.html">dump_modify</A>, <A HREF = "undump.html">undump</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The defaults for the keywords are as follows:
+</P>
+<UL><LI>adiam = not specified (use diameter setting)
+<LI>atom = yes
+<LI>bond = none none (if no bonds in system)
+<LI>bond = atom 0.5 (if bonds in system)
+<LI>size = 512 512
+<LI>view = 60 30 (for 3d)
+<LI>view = 0 0 (for 2d)
+<LI>center = s 0.5 0.5 0.5
+<LI>up = 0 0 1 (for 3d)
+<LI>up = 0 1 0 (for 2d)
+<LI>zoom = 1.0
+<LI>persp = 0.0
+<LI>box = yes 0.02
+<LI>axes = no 0.0 0.0
+<LI>subbox no 0.0
+<LI>shiny = 1.0
+<LI>ssao = no 
+</UL>
+</HTML>
diff --git a/doc/dump_modify.html b/doc/dump_modify.html
index 16e0c34870..90cec61922 100644
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+++ b/doc/dump_modify.html
@@ -1,335 +1,241 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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-            
-  <div class="section" id="dump-modify-command">
-<span id="index-0"></span><h1>dump_modify command<a class="headerlink" href="#dump-modify-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dump_modify dump-ID keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>dump-ID = ID of dump to modify</li>
-<li>one or more keyword/value pairs may be appended</li>
-<li>these keywords apply to various dump styles</li>
-<li>keyword = <em>append</em> or <em>buffer</em> or <em>element</em> or <em>every</em> or <em>fileper</em> or <em>first</em> or <em>flush</em> or <em>format</em> or <em>image</em> or <em>label</em> or <em>nfile</em> or <em>pad</em> or <em>precision</em> or <em>region</em> or <em>scale</em> or <em>sort</em> or <em>thresh</em> or <em>unwrap</em></li>
-</ul>
-<pre class="literal-block">
-<em>append</em> arg = <em>yes</em> or <em>no</em>
-  <em>buffer</em> arg = <em>yes</em> or <em>no</em>
-  <em>element</em> args = E1 E2 ... EN, where N = # of atom types
+
+
+<HR>
+
+<H3>dump_modify command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>dump_modify dump-ID keyword values ... 
+</PRE>
+<UL><LI>dump-ID = ID of dump to modify 
+
+<LI>one or more keyword/value pairs may be appended 
+
+<LI>these keywords apply to various dump styles 
+
+<LI>keyword = <I>append</I> or <I>buffer</I> or <I>element</I> or <I>every</I> or <I>fileper</I> or <I>first</I> or <I>flush</I> or <I>format</I> or <I>image</I> or <I>label</I> or <I>nfile</I> or <I>pad</I> or <I>precision</I> or <I>region</I> or <I>scale</I> or <I>sort</I> or <I>thresh</I> or <I>unwrap</I> 
+
+<PRE>  <I>append</I> arg = <I>yes</I> or <I>no</I>
+  <I>buffer</I> arg = <I>yes</I> or <I>no</I>
+  <I>element</I> args = E1 E2 ... EN, where N = # of atom types
     E1,...,EN = element name, e.g. C or Fe or Ga
-  <em>every</em> arg = N
+  <I>every</I> arg = N
     N = dump every this many timesteps
     N can be a variable (see below)
-  <em>fileper</em> arg = Np
+  <I>fileper</I> arg = Np
     Np = write one file for every this many processors
-  <em>first</em> arg = <em>yes</em> or <em>no</em>
-  <em>format</em> arg = C-style format string for one line of output
-  <em>flush</em> arg = <em>yes</em> or <em>no</em>
-  <em>image</em> arg = <em>yes</em> or <em>no</em>
-  <em>label</em> arg = string
+  <I>first</I> arg = <I>yes</I> or <I>no</I>
+  <I>format</I> arg = C-style format string for one line of output
+  <I>flush</I> arg = <I>yes</I> or <I>no</I>
+  <I>image</I> arg = <I>yes</I> or <I>no</I>
+  <I>label</I> arg = string
     string = character string (e.g. BONDS) to use in header of dump local file
-  <em>nfile</em> arg = Nf
+  <I>nfile</I> arg = Nf
     Nf = write this many files, one from each of Nf processors
-  <em>pad</em> arg = Nchar = # of characters to convert timestep to
-  <em>precision</em> arg = power-of-10 value from 10 to 1000000
-  <em>region</em> arg = region-ID or &quot;none&quot;
-  <em>scale</em> arg = <em>yes</em> or <em>no</em>
-  <em>sfactor</em> arg = coordinate scaling factor (&gt; 0.0)
-  <em>tfactor</em> arg = time scaling factor (&gt; 0.0)
-  <em>sort</em> arg = <em>off</em> or <em>id</em> or N or -N
+  <I>pad</I> arg = Nchar = # of characters to convert timestep to
+  <I>precision</I> arg = power-of-10 value from 10 to 1000000
+  <I>region</I> arg = region-ID or "none"
+  <I>scale</I> arg = <I>yes</I> or <I>no</I>
+  <I>sfactor</I> arg = coordinate scaling factor (> 0.0)
+  <I>tfactor</I> arg = time scaling factor (> 0.0)
+  <I>sort</I> arg = <I>off</I> or <I>id</I> or N or -N
      off = no sorting of per-atom lines within a snapshot
      id = sort per-atom lines by atom ID
      N = sort per-atom lines in ascending order by the Nth column
      -N = sort per-atom lines in descending order by the Nth column
-  <em>thresh</em> args = attribute operation value
+  <I>thresh</I> args = attribute operation value
     attribute = same attributes (x,fy,etotal,sxx,etc) used by dump custom style
-    operation = &quot;&lt;&quot; or &quot;&lt;=&quot; or &quot;&gt;&quot; or &quot;&gt;=&quot; or &quot;==&quot; or &quot;!=&quot;
+    operation = "<" or "<=" or ">" or ">=" or "==" or "!="
     value = numeric value to compare to
-    these 3 args can be replaced by the word &quot;none&quot; to turn off thresholding
-  <em>unwrap</em> arg = <em>yes</em> or <em>no</em>
-</pre>
-<ul class="simple">
-<li>these keywords apply only to the <em>image</em> and <em>movie</em> <a class="reference internal" href="dump_image.html"><em>styles</em></a></li>
-<li>keyword = <em>acolor</em> or <em>adiam</em> or <em>amap</em> or <em>backcolor</em> or <em>bcolor</em> or <em>bdiam</em> or <em>boxcolor</em> or <em>color</em> or <em>bitrate</em> or <em>framerate</em></li>
-</ul>
-<pre class="literal-block">
-<em>acolor</em> args = type color
+    these 3 args can be replaced by the word "none" to turn off thresholding
+  <I>unwrap</I> arg = <I>yes</I> or <I>no</I> 
+</PRE>
+<LI>these keywords apply only to the <I>image</I> and <I>movie</I> <A HREF = "dump_image.html">styles</A> 
+
+<LI>keyword = <I>acolor</I> or <I>adiam</I> or <I>amap</I> or <I>backcolor</I> or <I>bcolor</I> or <I>bdiam</I> or <I>boxcolor</I> or <I>color</I> or <I>bitrate</I> or <I>framerate</I> 
+
+<PRE>  <I>acolor</I> args = type color
     type = atom type or range of types (see below)
     color = name of color or color1/color2/...
-  <em>adiam</em> args = type diam
+  <I>adiam</I> args = type diam
     type = atom type or range of types (see below)
     diam = diameter of atoms of that type (distance units)
-  <em>amap</em> args = lo hi style delta N entry1 entry2 ... entryN
-    lo = number or <em>min</em> = lower bound of range of color map
-    hi = number or <em>max</em> = upper bound of range of color map
-    style = 2 letters = &quot;c&quot; or &quot;d&quot; or &quot;s&quot; plus &quot;a&quot; or &quot;f&quot;
-      &quot;c&quot; for continuous
-      &quot;d&quot; for discrete
-      &quot;s&quot; for sequential
-      &quot;a&quot; for absolute
-      &quot;f&quot; for fractional
-    delta = binsize (only used for style &quot;s&quot;, otherwise ignored)
+  <I>amap</I> args = lo hi style delta N entry1 entry2 ... entryN
+    lo = number or <I>min</I> = lower bound of range of color map
+    hi = number or <I>max</I> = upper bound of range of color map
+    style = 2 letters = "c" or "d" or "s" plus "a" or "f"
+      "c" for continuous
+      "d" for discrete
+      "s" for sequential
+      "a" for absolute
+      "f" for fractional
+    delta = binsize (only used for style "s", otherwise ignored)
       binsize = range is divided into bins of this width
     N = # of subsequent entries
     entry = value color (for continuous style)
-      value = number or <em>min</em> or <em>max</em> = single value within range
+      value = number or <I>min</I> or <I>max</I> = single value within range
       color = name of color used for that value
     entry = lo hi color (for discrete style)
-      lo/hi = number or <em>min</em> or <em>max</em> = lower/upper bound of subset of range
+      lo/hi = number or <I>min</I> or <I>max</I> = lower/upper bound of subset of range
       color = name of color used for that subset of values
     entry = color (for sequential style)
       color = name of color used for a bin of values
-  <em>backcolor</em> arg = color
+  <I>backcolor</I> arg = color
     color = name of color for background
-  <em>bcolor</em> args = type color
+  <I>bcolor</I> args = type color
     type = bond type or range of types (see below)
     color = name of color or color1/color2/...
-  <em>bdiam</em> args = type diam
+  <I>bdiam</I> args = type diam
     type = bond type or range of types (see below)
     diam = diameter of bonds of that type (distance units)
-  <em>boxcolor</em> arg = color
+  <I>boxcolor</I> arg = color
     color = name of color for simulation box lines and processor sub-domain lines
-  <em>color</em> args = name R G B
+  <I>color</I> args = name R G B
     name = name of color
     R,G,B = red/green/blue numeric values from 0.0 to 1.0
-  <em>bitrate</em> arg = rate
+  <I>bitrate</I> arg = rate
     rate = target bitrate for movie in kbps
-  <em>framerate</em> arg = fps
-    fps = frames per second for movie
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dump_modify 1 format &quot;%d %d %20.15g %g %g&quot; scale yes
+  <I>framerate</I> arg = fps
+    fps = frames per second for movie 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>dump_modify 1 format "%d %d %20.15g %g %g" scale yes
 dump_modify myDump image yes scale no flush yes
-dump_modify 1 region mySphere thresh x &lt; 0.0 thresh epair &gt;= 3.2
+dump_modify 1 region mySphere thresh x < 0.0 thresh epair >= 3.2
 dump_modify xtcdump precision 10000 sfactor 0.1
 dump_modify 1 every 1000 nfile 20
 dump_modify 1 every v_myVar
-dump_modify 1 amap min max cf 0.0 3 min green 0.5 yellow max blue boxcolor red
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Modify the parameters of a previously defined dump command.  Not all
-parameters are relevant to all dump styles.</p>
-<p>As explained on the <a class="reference internal" href="dump.html"><em>dump</em></a> doc page, the <em>atom/mpiio</em>,
-<em>custom/mpiio</em>, and <em>xyz/mpiio</em> dump styles are identical in command
+dump_modify 1 amap min max cf 0.0 3 min green 0.5 yellow max blue boxcolor red 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Modify the parameters of a previously defined dump command.  Not all
+parameters are relevant to all dump styles.
+</P>
+<P>As explained on the <A HREF = "dump.html">dump</A> doc page, the <I>atom/mpiio</I>,
+<I>custom/mpiio</I>, and <I>xyz/mpiio</I> dump styles are identical in command
 syntax and in the format of the dump files they create, to the
-corresponding styles without &#8220;mpiio&#8221;, except the single dump file they
+corresponding styles without "mpiio", except the single dump file they
 produce is written in parallel via the MPI-IO library.  Thus if a
-dump_modify option below is valid for the <em>atom</em> style, it is also
-valid for the <em>atom/mpiio</em> style, and similarly for the other styles
-which allow for use of MPI-IO.</p>
-<p>These keywords apply to various dump styles, including the <a class="reference internal" href="dump_image.html"><em>dump image</em></a> and <a class="reference internal" href="dump_image.html"><em>dump movie</em></a> styles.  The
-description gives details.</p>
-<hr class="docutils" />
-<p>The <em>append</em> keyword applies to all dump styles except <em>cfg</em> and <em>xtc</em>
-and <em>dcd</em>.  It also applies only to text output files, not to binary
-or gzipped or image/movie files.  If specified as <em>yes</em>, then dump
+dump_modify option below is valid for the <I>atom</I> style, it is also
+valid for the <I>atom/mpiio</I> style, and similarly for the other styles
+which allow for use of MPI-IO.
+</P>
+<HR>
+
+<HR>
+
+<P>These keywords apply to various dump styles, including the <A HREF = "dump_image.html">dump
+image</A> and <A HREF = "dump_image.html">dump movie</A> styles.  The
+description gives details.
+</P>
+<HR>
+
+<P>The <I>append</I> keyword applies to all dump styles except <I>cfg</I> and <I>xtc</I>
+and <I>dcd</I>.  It also applies only to text output files, not to binary
+or gzipped or image/movie files.  If specified as <I>yes</I>, then dump
 snapshots are appended to the end of an existing dump file.  If
-specified as <em>no</em>, then a new dump file will be created which will
+specified as <I>no</I>, then a new dump file will be created which will
 overwrite an existing file with the same name.  This keyword can only
 take effect if the dump_modify command is used after the
-<a class="reference internal" href="dump.html"><em>dump</em></a> command, but before the first command that causes
-dump snapshots to be output, e.g. a <a class="reference internal" href="run.html"><em>run</em></a> or
-<a class="reference internal" href="minimize.html"><em>minimize</em></a> command.  Once the dump file has been opened,
-this keyword has no further effect.</p>
-<hr class="docutils" />
-<p>The <em>buffer</em> keyword applies only to dump styles <em>atom</em>, <em>cfg</em>,
-<em>custom</em>, <em>local</em>, and <em>xyz</em>.  It also applies only to text output
-files, not to binary or gzipped files.  If specified as <em>yes</em>, which
+<A HREF = "dump.html">dump</A> command, but before the first command that causes
+dump snapshots to be output, e.g. a <A HREF = "run.html">run</A> or
+<A HREF = "minimize.html">minimize</A> command.  Once the dump file has been opened,
+this keyword has no further effect.
+</P>
+<HR>
+
+<P>The <I>buffer</I> keyword applies only to dump styles <I>atom</I>, <I>cfg</I>,
+<I>custom</I>, <I>local</I>, and <I>xyz</I>.  It also applies only to text output
+files, not to binary or gzipped files.  If specified as <I>yes</I>, which
 is the default, then each processor writes its output into an internal
 text buffer, which is then sent to the processor(s) which perform file
 writes, and written by those processors(s) as one large chunk of text.
-If specified as <em>no</em>, each processor sends its per-atom data in binary
+If specified as <I>no</I>, each processor sends its per-atom data in binary
 format to the processor(s) which perform file wirtes, and those
-processor(s) format and write it line by line into the output file.</p>
-<p>The buffering mode is typically faster since each processor does the
+processor(s) format and write it line by line into the output file.
+</P>
+<P>The buffering mode is typically faster since each processor does the
 relatively expensive task of formatting the output for its own atoms.
 However it requires about twice the memory (per processor) for the
-extra buffering.</p>
-<hr class="docutils" />
-<p>The <em>element</em> keyword applies only to the the dump <em>cfg</em>, <em>xyz</em>, and
-<em>image</em> styles.  It associates element names (e.g. H, C, Fe) with
+extra buffering.
+</P>
+<HR>
+
+<P>The <I>element</I> keyword applies only to the the dump <I>cfg</I>, <I>xyz</I>, and
+<I>image</I> styles.  It associates element names (e.g. H, C, Fe) with
 LAMMPS atom types.  See the list of element names at the bottom of
-this page.</p>
-<p>In the case of dump <em>cfg</em>, this allows the <a class="reference external" href="http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</a>
+this page.
+</P>
+<P>In the case of dump <I>cfg</I>, this allows the <A HREF = "http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</A>
 visualization package to read the dump file and render atoms with the
-appropriate size and color.</p>
-<p>In the case of dump <em>image</em>, the output images will follow the same
-<a class="reference external" href="http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</a> convention.  An element name is specified for each
+appropriate size and color.
+</P>
+<P>In the case of dump <I>image</I>, the output images will follow the same
+<A HREF = "http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</A> convention.  An element name is specified for each
 atom type (1 to Ntype) in the simulation.  The same element name can
-be given to multiple atom types.</p>
-<p>In the case of <em>xyz</em> format dumps, there are no restrictions to what
+be given to multiple atom types.
+</P>
+<P>In the case of <I>xyz</I> format dumps, there are no restrictions to what
 label can be used as an element name.  Any whitespace separated text
-will be accepted.</p>
-<hr class="docutils" />
-<p>The <em>every</em> keyword changes the dump frequency originally specified by
-the <a class="reference internal" href="dump.html"><em>dump</em></a> command to a new value.  The every keyword can be
+will be accepted.
+</P>
+
+
+<HR>
+
+<P>The <I>every</I> keyword changes the dump frequency originally specified by
+the <A HREF = "dump.html">dump</A> command to a new value.  The every keyword can be
 specified in one of two ways.  It can be a numeric value in which case
-it must be &gt; 0.  Or it can be an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a>,
-which should be specified as v_name, where name is the variable name.</p>
-<p>In this case, the variable is evaluated at the beginning of a run to
+it must be > 0.  Or it can be an <A HREF = "variable.html">equal-style variable</A>,
+which should be specified as v_name, where name is the variable name.
+</P>
+<P>In this case, the variable is evaluated at the beginning of a run to
 determine the next timestep at which a dump snapshot will be written
 out.  On that timestep the variable will be evaluated again to
 determine the next timestep, etc.  Thus the variable should return
 timestep values.  See the stagger() and logfreq() and stride() math
-functions for <a class="reference internal" href="variable.html"><em>equal-style variables</em></a>, as examples of
+functions for <A HREF = "variable.html">equal-style variables</A>, as examples of
 useful functions to use in this context.  Other similar math functions
-could easily be added as options for <a class="reference internal" href="variable.html"><em>equal-style variables</em></a>.  Also see the next() function, which allows
+could easily be added as options for <A HREF = "variable.html">equal-style
+variables</A>.  Also see the next() function, which allows
 use of a file-style variable which reads successive values from a
-file, each time the variable is evaluated.  Used with the <em>every</em>
+file, each time the variable is evaluated.  Used with the <I>every</I>
 keyword, if the file contains a list of ascending timesteps, you can
-output snapshots whenever you wish.</p>
-<p>Note that when using the variable option with the <em>every</em> keyword, you
-need to use the <em>first</em> option if you want an initial snapshot written
-to the dump file.  The <em>every</em> keyword cannot be used with the dump
-<em>dcd</em> style.</p>
-<p>For example, the following commands will
-write snapshots at timesteps 0,10,20,30,100,200,300,1000,2000,etc:</p>
-<div class="highlight-python"><div class="highlight"><pre>variable     s equal logfreq(10,3,10)
-dump         1 all atom 100 tmp.dump
-dump_modify  1 every v_s first yes
-</pre></div>
-</div>
-<p>The following commands would write snapshots at the timesteps listed
-in file tmp.times:</p>
-<div class="highlight-python"><div class="highlight"><pre>variable        f file tmp.times
-variable     s equal next(f)
-dump         1 all atom 100 tmp.dump
-dump_modify  1 every v_s
-</pre></div>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">When using a file-style variable with the <em>every</em>
+output snapshots whenever you wish.
+</P>
+<P>Note that when using the variable option with the <I>every</I> keyword, you
+need to use the <I>first</I> option if you want an initial snapshot written
+to the dump file.  The <I>every</I> keyword cannot be used with the dump
+<I>dcd</I> style.
+</P>
+<P>For example, the following commands will
+write snapshots at timesteps 0,10,20,30,100,200,300,1000,2000,etc:
+</P>
+<PRE>variable	s equal logfreq(10,3,10)
+dump		1 all atom 100 tmp.dump
+dump_modify	1 every v_s first yes 
+</PRE>
+<P>The following commands would write snapshots at the timesteps listed
+in file tmp.times:
+</P>
+<PRE>variable        f file tmp.times
+variable	s equal next(f)
+dump		1 all atom 100 tmp.dump
+dump_modify	1 every v_s 
+</PRE>
+<P>IMPORTANT NOTE: When using a file-style variable with the <I>every</I>
 keyword, the file of timesteps must list a first timestep that is
 beyond the current timestep (e.g. it cannot be 0).  And it must list
 one or more timesteps beyond the length of the run you perform.  This
@@ -337,393 +243,467 @@ is because the dump command will generate an error if the next
 timestep it reads from the file is not a value greater than the
 current timestep.  Thus if you wanted output on steps 0,15,100 of a
 100-timestep run, the file should contain the values 15,100,101 and
-you should also use the dump_modify first command.  Any final value &gt;
-100 could be used in place of 101.</p>
-</div>
-<hr class="docutils" />
-<p>The <em>first</em> keyword determines whether a dump snapshot is written on
+you should also use the dump_modify first command.  Any final value >
+100 could be used in place of 101.
+</P>
+<HR>
+
+<P>The <I>first</I> keyword determines whether a dump snapshot is written on
 the very first timestep after the dump command is invoked.  This will
 always occur if the current timestep is a multiple of N, the frequency
-specified in the <a class="reference internal" href="dump.html"><em>dump</em></a> command, including timestep 0.  But
+specified in the <A HREF = "dump.html">dump</A> command, including timestep 0.  But
 if this is not the case, a dump snapshot will only be written if the
-setting of this keyword is <em>yes</em>.  If it is <em>no</em>, which is the
-default, then it will not be written.</p>
-<hr class="docutils" />
-<p>The <em>flush</em> keyword determines whether a flush operation is invoked
+setting of this keyword is <I>yes</I>.  If it is <I>no</I>, which is the
+default, then it will not be written.
+</P>
+<HR>
+
+<P>The <I>flush</I> keyword determines whether a flush operation is invoked
 after a dump snapshot is written to the dump file.  A flush insures
 the output in that file is current (no buffering by the OS), even if
 LAMMPS halts before the simulation completes.  Flushes cannot be
-performed with dump style <em>xtc</em>.</p>
-<hr class="docutils" />
-<p>The text-based dump styles have a default C-style format string which
+performed with dump style <I>xtc</I>.
+</P>
+<HR>
+
+<P>The text-based dump styles have a default C-style format string which
 simply specifies %d for integers and %g for floating-point values.
-The <em>format</em> keyword can be used to override the default with a new
-C-style format string.  Do not include a trailing &#8220;n&#8221; newline
+The <I>format</I> keyword can be used to override the default with a new
+C-style format string.  Do not include a trailing "\n" newline
 character in the format string.  This option has no effect on the
-<em>dcd</em> and <em>xtc</em> dump styles since they write binary files.  Note that
-for the <em>cfg</em> style, the first two fields (atom id and type) are not
+<I>dcd</I> and <I>xtc</I> dump styles since they write binary files.  Note that
+for the <I>cfg</I> style, the first two fields (atom id and type) are not
 actually written into the CFG file, though you must include formats
-for them in the format string.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Any value written to a text-based dump file that is a
-per-atom quantity calculated by a <a class="reference internal" href="compute.html"><em>compute</em></a> or
-<a class="reference internal" href="fix.html"><em>fix</em></a> is stored internally as a floating-point value.  If the
+for them in the format string.
+</P>
+<P>IMPORTANT NOTE: Any value written to a text-based dump file that is a
+per-atom quantity calculated by a <A HREF = "compute.html">compute</A> or
+<A HREF = "fix.html">fix</A> is stored internally as a floating-point value.  If the
 value is actually an integer and you wish it to appear in the text
 dump file as a (large) integer, then you need to use an appropriate
-format.  For example, these commands:</p>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>compute     1 all property/local batom1 batom2
+format.  For example, these commands:
+</P>
+<PRE>compute     1 all property/local batom1 batom2
 dump        1 all local 100 tmp.bonds index c_1[1] c_1[2]
-dump_modify 1 format &quot;%d %0.0f %0.0f&quot;
-</pre></div>
-</div>
-<p>will output the two atom IDs for atoms in each bond as integers.  If
+dump_modify 1 format "%d %0.0f %0.0f" 
+</PRE>
+<P>will output the two atom IDs for atoms in each bond as integers.  If
 the dump_modify command were omitted, they would appear as
 floating-point values, assuming they were large integers (more than 6
-digits).  The &#8220;index&#8221; keyword should use the &#8220;%d&#8221; format since it is
+digits).  The "index" keyword should use the "%d" format since it is
 not generated by a compute or fix, and is stored internally as an
-integer.</p>
-<hr class="docutils" />
-<p>The <em>fileper</em> keyword is documented below with the <em>nfile</em> keyword.</p>
-<hr class="docutils" />
-<p>The <em>image</em> keyword applies only to the dump <em>atom</em> style.  If the
-image value is <em>yes</em>, 3 flags are appended to each atom&#8217;s coords which
+integer.
+</P>
+<HR>
+
+<P>The <I>fileper</I> keyword is documented below with the <I>nfile</I> keyword.
+</P>
+<HR>
+
+<P>The <I>image</I> keyword applies only to the dump <I>atom</I> style.  If the
+image value is <I>yes</I>, 3 flags are appended to each atom's coords which
 are the absolute box image of the atom in each dimension.  For
 example, an x image flag of -2 with a normalized coord of 0.5 means
 the atom is in the center of the box, but has passed thru the box
 boundary 2 times and is really 2 box lengths to the left of its
-current coordinate.  Note that for dump style <em>custom</em> these various
+current coordinate.  Note that for dump style <I>custom</I> these various
 values can be printed in the dump file by using the appropriate atom
-attributes in the dump command itself.</p>
-<hr class="docutils" />
-<p>The <em>label</em> keyword applies only to the dump <em>local</em> style.  When
+attributes in the dump command itself.
+</P>
+<HR>
+
+<P>The <I>label</I> keyword applies only to the dump <I>local</I> style.  When
 it writes local information, such as bond or angle topology
-to a dump file, it will use the specified <em>label</em> to format
-the header.  By default this includes 2 lines:</p>
-<div class="highlight-python"><div class="highlight"><pre>ITEM: NUMBER OF ENTRIES
-ITEM: ENTRIES ...
-</pre></div>
-</div>
-<p>The word &#8220;ENTRIES&#8221; will be replaced with the string specified,
-e.g. BONDS or ANGLES.</p>
-<hr class="docutils" />
-<p>The <em>nfile</em> or <em>fileper</em> keywords can be used in conjunction with the
-&#8220;%&#8221; wildcard character in the specified dump file name, for all dump
-styles except the <em>dcd</em>, <em>image</em>, <em>movie</em>, <em>xtc</em>, and <em>xyz</em> styles
-(for which &#8220;%&#8221; is not allowed).  As explained on the <a class="reference internal" href="dump.html"><em>dump</em></a>
-command doc page, the &#8220;%&#8221; character causes the dump file to be written
+to a dump file, it will use the specified <I>label</I> to format
+the header.  By default this includes 2 lines:
+</P>
+<PRE>ITEM: NUMBER OF ENTRIES
+ITEM: ENTRIES ... 
+</PRE>
+<P>The word "ENTRIES" will be replaced with the string specified,
+e.g. BONDS or ANGLES.
+</P>
+<HR>
+
+<P>The <I>nfile</I> or <I>fileper</I> keywords can be used in conjunction with the
+"%" wildcard character in the specified dump file name, for all dump
+styles except the <I>dcd</I>, <I>image</I>, <I>movie</I>, <I>xtc</I>, and <I>xyz</I> styles
+(for which "%" is not allowed).  As explained on the <A HREF = "dump.html">dump</A>
+command doc page, the "%" character causes the dump file to be written
 in pieces, one piece for each of P processors.  By default P = the
-number of processors the simulation is running on.  The <em>nfile</em> or
-<em>fileper</em> keyword can be used to set P to a smaller value, which can
-be more efficient when running on a large number of processors.</p>
-<p>The <em>nfile</em> keyword sets P to the specified Nf value.  For example, if
+number of processors the simulation is running on.  The <I>nfile</I> or
+<I>fileper</I> keyword can be used to set P to a smaller value, which can
+be more efficient when running on a large number of processors.
+</P>
+<P>The <I>nfile</I> keyword sets P to the specified Nf value.  For example, if
 Nf = 4, and the simulation is running on 100 processors, 4 files will
 be written, by processors 0,25,50,75.  Each will collect information
-from itself and the next 24 processors and write it to a dump file.</p>
-<p>For the <em>fileper</em> keyword, the specified value of Np means write one
+from itself and the next 24 processors and write it to a dump file.
+</P>
+<P>For the <I>fileper</I> keyword, the specified value of Np means write one
 file for every Np processors.  For example, if Np = 4, every 4th
 processor (0,4,8,12,etc) will collect information from itself and the
-next 3 processors and write it to a dump file.</p>
-<hr class="docutils" />
-<p>The <em>pad</em> keyword only applies when the dump filename is specified
-with a wildcard &#8220;*&#8221; character which becomes the timestep.  If <em>pad</em> is
+next 3 processors and write it to a dump file.
+</P>
+<HR>
+
+<P>The <I>pad</I> keyword only applies when the dump filename is specified
+with a wildcard "*" character which becomes the timestep.  If <I>pad</I> is
 0, which is the default, the timestep is converted into a string of
-unpadded length, e.g. 100 or 12000 or 2000000.  When <em>pad</em> is
-specified with <em>Nchar</em> &gt; 0, the string is padded with leading zeroes
-so they are all the same length = <em>Nchar</em>.  For example, pad 7 would
+unpadded length, e.g. 100 or 12000 or 2000000.  When <I>pad</I> is
+specified with <I>Nchar</I> > 0, the string is padded with leading zeroes
+so they are all the same length = <I>Nchar</I>.  For example, pad 7 would
 yield 0000100, 0012000, 2000000.  This can be useful so that
 post-processing programs can easily read the files in ascending
-timestep order.</p>
-<hr class="docutils" />
-<p>The <em>precision</em> keyword only applies to the dump <em>xtc</em> style.  A
+timestep order.
+</P>
+<HR>
+
+<P>The <I>precision</I> keyword only applies to the dump <I>xtc</I> style.  A
 specified value of N means that coordinates are stored to 1/N
 nanometer accuracy, e.g. for N = 1000, the coordinates are written to
-1/1000 nanometer accuracy.</p>
-<hr class="docutils" />
-<p>The <em>sfactor</em> and <em>tfactor</em> keywords only apply to the dump <em>xtc</em>
+1/1000 nanometer accuracy.
+</P>
+<HR>
+
+<P>The <I>sfactor</I> and <I>tfactor</I> keywords only apply to the dump <I>xtc</I>
 style.  They allow customization of the unit conversion factors used
 when writing to XTC files.  By default they are initialized for
-whatever <a class="reference internal" href="units.html"><em>units</em></a> style is being used, to write out
-coordinates in nanometers and time in picoseconds.  I.e. for <em>real</em>
-units, LAMMPS defines <em>sfactor</em> = 0.1 and <em>tfactor</em> = 0.001, since the
-Angstroms and fmsec used by <em>real</em> units are 0.1 nm and 0.001 psec
+whatever <A HREF = "units.html">units</A> style is being used, to write out
+coordinates in nanometers and time in picoseconds.  I.e. for <I>real</I>
+units, LAMMPS defines <I>sfactor</I> = 0.1 and <I>tfactor</I> = 0.001, since the
+Angstroms and fmsec used by <I>real</I> units are 0.1 nm and 0.001 psec
 respectively.  If you are using a units system with distance and time
 units far from nm and psec, you may wish to write XTC files with
 different units, since the compression algorithm used in XTC files is
 most effective when the typical magnitude of position data is between
-10.0 and 0.1.</p>
-<hr class="docutils" />
-<p>The <em>region</em> keyword only applies to the dump <em>custom</em>, <em>cfg</em>,
-<em>image</em>, and <em>movie</em> styles.  If specified, only atoms in the region
+10.0 and 0.1.
+</P>
+<HR>
+
+<P>The <I>region</I> keyword only applies to the dump <I>custom</I>, <I>cfg</I>,
+<I>image</I>, and <I>movie</I> styles.  If specified, only atoms in the region
 will be written to the dump file or included in the image/movie.  Only
 one region can be applied as a filter (the last one specified).  See
-the <a class="reference internal" href="region.html"><em>region</em></a> command for more details.  Note that a region
-can be defined as the &#8220;inside&#8221; or &#8220;outside&#8221; of a geometric shape, and
-it can be the &#8220;union&#8221; or &#8220;intersection&#8221; of a series of simpler
-regions.</p>
-<hr class="docutils" />
-<p>The <em>scale</em> keyword applies only to the dump <em>atom</em> style.  A scale
-value of <em>yes</em> means atom coords are written in normalized units from
+the <A HREF = "region.html">region</A> command for more details.  Note that a region
+can be defined as the "inside" or "outside" of a geometric shape, and
+it can be the "union" or "intersection" of a series of simpler
+regions.
+</P>
+<HR>
+
+<P>The <I>scale</I> keyword applies only to the dump <I>atom</I> style.  A scale
+value of <I>yes</I> means atom coords are written in normalized units from
 0.0 to 1.0 in each box dimension.  If the simluation box is triclinic
 (tilted), then all atom coords will still be between 0.0 and 1.0.  A
-value of <em>no</em> means they are written in absolute distance units
-(e.g. Angstroms or sigma).</p>
-<hr class="docutils" />
-<p>The <em>sort</em> keyword determines whether lines of per-atom output in a
-snapshot are sorted or not.  A sort value of <em>off</em> means they will
+value of <I>no</I> means they are written in absolute distance units
+(e.g. Angstroms or sigma).
+</P>
+<HR>
+
+<P>The <I>sort</I> keyword determines whether lines of per-atom output in a
+snapshot are sorted or not.  A sort value of <I>off</I> means they will
 typically be written in indeterminate order, either in serial or
-parallel.  This is the case even in serial if the <a class="reference internal" href="atom_modify.html"><em>atom_modify sort</em></a> option is turned on, which it is by default, to
-improve performance.  A sort value of <em>id</em> means sort the output by
+parallel.  This is the case even in serial if the <A HREF = "atom_modify.html">atom_modify
+sort</A> option is turned on, which it is by default, to
+improve performance.  A sort value of <I>id</I> means sort the output by
 atom ID.  A sort value of N or -N means sort the output by the value
 in the Nth column of per-atom info in either ascending or descending
-order.</p>
-<p>The dump <em>local</em> style cannot be sorted by atom ID, since there are
+order.
+</P>
+<P>The dump <I>local</I> style cannot be sorted by atom ID, since there are
 typically multiple lines of output per atom.  Some dump styles, such
-as <em>dcd</em> and <em>xtc</em>, require sorting by atom ID to format the output
+as <I>dcd</I> and <I>xtc</I>, require sorting by atom ID to format the output
 file correctly.  If multiple processors are writing the dump file, via
-the &#8220;%&#8221; wildcard in the dump filename, then sorting cannot be
-performed.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Unless it is required by the dump style, sorting dump
+the "%" wildcard in the dump filename, then sorting cannot be
+performed.
+</P>
+<P>IMPORTANT NOTE: Unless it is required by the dump style, sorting dump
 file output requires extra overhead in terms of CPU and communication
-cost, as well as memory, versus unsorted output.</p>
-</div>
-<hr class="docutils" />
-<p>The <em>thresh</em> keyword only applies to the dump <em>custom</em>, <em>cfg</em>,
-<em>image</em>, and <em>movie</em> styles.  Multiple thresholds can be specified.
-Specifying &#8220;none&#8221; turns off all threshold criteria.  If thresholds are
+cost, as well as memory, versus unsorted output.
+</P>
+<HR>
+
+<P>The <I>thresh</I> keyword only applies to the dump <I>custom</I>, <I>cfg</I>,
+<I>image</I>, and <I>movie</I> styles.  Multiple thresholds can be specified.
+Specifying "none" turns off all threshold criteria.  If thresholds are
 specified, only atoms whose attributes meet all the threshold criteria
 are written to the dump file or included in the image.  The possible
 attributes that can be tested for are the same as those that can be
-specified in the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command, with the exception
-of the <em>element</em> attribute, since it is not a numeric value.  Note
+specified in the <A HREF = "dump.html">dump custom</A> command, with the exception
+of the <I>element</I> attribute, since it is not a numeric value.  Note
 that different attributes can be output by the dump custom command
 than are used as threshold criteria by the dump_modify command.
 E.g. you can output the coordinates and stress of atoms whose energy
-is above some threshold.</p>
-<hr class="docutils" />
-<p>The <em>unwrap</em> keyword only applies to the dump <em>dcd</em> and <em>xtc</em> styles.
-If set to <em>yes</em>, coordinates will be written &#8220;unwrapped&#8221; by the image
+is above some threshold.
+</P>
+<HR>
+
+<P>The <I>unwrap</I> keyword only applies to the dump <I>dcd</I> and <I>xtc</I> styles.
+If set to <I>yes</I>, coordinates will be written "unwrapped" by the image
 flags for each atom.  Unwrapped means that if the atom has passed thru
 a periodic boundary one or more times, the value is printed for what
 the coordinate would be if it had not been wrapped back into the
 periodic box.  Note that these coordinates may thus be far outside the
-box size stored with the snapshot.</p>
-<p>These keywords apply only to the <a class="reference internal" href="dump_image.html"><em>dump image</em></a> and
-<a class="reference internal" href="dump_image.html"><em>dump movie</em></a> styles.  Any keyword that affects an
+box size stored with the snapshot.
+</P>
+<HR>
+
+<HR>
+
+<P>These keywords apply only to the <A HREF = "dump_image.html">dump image</A> and
+<A HREF = "dump_image.html">dump movie</A> styles.  Any keyword that affects an
 image, also affects a movie, since the movie is simply a collection of
-images.  Some of the keywords only affect the <a class="reference internal" href="dump_image.html"><em>dump movie</em></a> style.  The descriptions give details.</p>
-<hr class="docutils" />
-<p>The <em>acolor</em> keyword can be used with the <a class="reference internal" href="dump_image.html"><em>dump image</em></a>
-command, when its atom color setting is <em>type</em>, to set the color that
-atoms of each type will be drawn in the image.</p>
-<p>The specified <em>type</em> should be an integer from 1 to Ntypes = the
+images.  Some of the keywords only affect the <A HREF = "dump_image.html">dump
+movie</A> style.  The descriptions give details.
+</P>
+<HR>
+
+<P>The <I>acolor</I> keyword can be used with the <A HREF = "dump_image.html">dump image</A>
+command, when its atom color setting is <I>type</I>, to set the color that
+atoms of each type will be drawn in the image.
+</P>
+<P>The specified <I>type</I> should be an integer from 1 to Ntypes = the
 number of atom types.  A wildcard asterisk can be used in place of or
-in conjunction with the <em>type</em> argument to specify a range of atom
-types.  This takes the form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N = the
+in conjunction with the <I>type</I> argument to specify a range of atom
+types.  This takes the form "*" or "*n" or "n*" or "m*n".  If N = the
 number of atom types, then an asterisk with no numeric values means
 all types from 1 to N.  A leading asterisk means all types from 1 to n
 (inclusive).  A trailing asterisk means all types from n to N
 (inclusive).  A middle asterisk means all types from m to n
-(inclusive).</p>
-<p>The specified <em>color</em> can be a single color which is any of the 140
+(inclusive).
+</P>
+<P>The specified <I>color</I> can be a single color which is any of the 140
 pre-defined colors (see below) or a color name defined by the
 dump_modify color option.  Or it can be two or more colors separated
-by a &#8220;/&#8221; character, e.g. red/green/blue.  In the former case, that
+by a "/" character, e.g. red/green/blue.  In the former case, that
 color is assigned to all the specified atom types.  In the latter
 case, the list of colors are assigned in a round-robin fashion to each
-of the specified atom types.</p>
-<hr class="docutils" />
-<p>The <em>adiam</em> keyword can be used with the <a class="reference internal" href="dump_image.html"><em>dump image</em></a>
-command, when its atom diameter setting is <em>type</em>, to set the size
+of the specified atom types.
+</P>
+<HR>
+
+<P>The <I>adiam</I> keyword can be used with the <A HREF = "dump_image.html">dump image</A>
+command, when its atom diameter setting is <I>type</I>, to set the size
 that atoms of each type will be drawn in the image.  The specified
-<em>type</em> should be an integer from 1 to Ntypes.  As with the <em>acolor</em>
-keyword, a wildcard asterisk can be used as part of the <em>type</em>
-argument to specify a range of atomt types.  The specified <em>diam</em> is
-the size in whatever distance <a class="reference internal" href="units.html"><em>units</em></a> the input script is
-using, e.g. Angstroms.</p>
-<hr class="docutils" />
-<p>The <em>amap</em> keyword can be used with the <a class="reference internal" href="dump_image.html"><em>dump image</em></a>
-command, with its <em>atom</em> keyword, when its atom setting is an
+<I>type</I> should be an integer from 1 to Ntypes.  As with the <I>acolor</I>
+keyword, a wildcard asterisk can be used as part of the <I>type</I>
+argument to specify a range of atomt types.  The specified <I>diam</I> is
+the size in whatever distance <A HREF = "units.html">units</A> the input script is
+using, e.g. Angstroms.
+</P>
+<HR>
+
+<P>The <I>amap</I> keyword can be used with the <A HREF = "dump_image.html">dump image</A>
+command, with its <I>atom</I> keyword, when its atom setting is an
 atom-attribute, to setup a color map.  The color map is used to assign
 a specific RGB (red/green/blue) color value to an individual atom when
-it is drawn, based on the atom&#8217;s attribute, which is a numeric value,
-e.g. its x-component of velocity if the atom-attribute &#8220;vx&#8221; was
-specified.</p>
-<p>The basic idea of a color map is that the atom-attribute will be
+it is drawn, based on the atom's attribute, which is a numeric value,
+e.g. its x-component of velocity if the atom-attribute "vx" was
+specified.
+</P>
+<P>The basic idea of a color map is that the atom-attribute will be
 within a range of values, and that range is associated with a a series
-of colors (e.g. red, blue, green).  An atom&#8217;s specific value (vx =
+of colors (e.g. red, blue, green).  An atom's specific value (vx =
 -3.2) can then mapped to the series of colors (e.g. halfway between
 red and blue), and a specific color is determined via an interpolation
-procedure.</p>
-<p>There are many possible options for the color map, enabled by the
-<em>amap</em> keyword.  Here are the details.</p>
-<p>The <em>lo</em> and <em>hi</em> settings determine the range of values allowed for
-the atom attribute.  If numeric values are used for <em>lo</em> and/or <em>hi</em>,
+procedure.
+</P>
+<P>There are many possible options for the color map, enabled by the
+<I>amap</I> keyword.  Here are the details.
+</P>
+<P>The <I>lo</I> and <I>hi</I> settings determine the range of values allowed for
+the atom attribute.  If numeric values are used for <I>lo</I> and/or <I>hi</I>,
 then values that are lower/higher than that value are set to the
-value.  I.e. the range is static.  If <em>lo</em> is specified as <em>min</em> or
-<em>hi</em> as <em>max</em> then the range is dynamic, and the lower and/or
+value.  I.e. the range is static.  If <I>lo</I> is specified as <I>min</I> or
+<I>hi</I> as <I>max</I> then the range is dynamic, and the lower and/or
 upper bound will be calculated each time an image is drawn, based
-on the set of atoms being visualized.</p>
-<p>The <em>style</em> setting is two letters, such as &#8220;ca&#8221;.  The first letter is
-either &#8220;c&#8221; for continuous, &#8220;d&#8221; for discrete, or &#8220;s&#8221; for sequential.
-The second letter is either &#8220;a&#8221; for absolute, or &#8220;f&#8221; for fractional.</p>
-<p>A continuous color map is one in which the color changes continuously
+on the set of atoms being visualized.
+</P>
+<P>The <I>style</I> setting is two letters, such as "ca".  The first letter is
+either "c" for continuous, "d" for discrete, or "s" for sequential.
+The second letter is either "a" for absolute, or "f" for fractional.
+</P>
+<P>A continuous color map is one in which the color changes continuously
 from value to value within the range.  A discrete color map is one in
 which discrete colors are assigned to sub-ranges of values within the
 range.  A sequential color map is one in which discrete colors are
 assigned to a sequence of sub-ranges of values covering the entire
-range.</p>
-<p>An absolute color map is one in which the values to which colors are
+range.
+</P>
+<P>An absolute color map is one in which the values to which colors are
 assigned are specified explicitly as values within the range.  A
 fractional color map is one in which the values to which colors are
 assigned are specified as a fractional portion of the range.  For
 example if the range is from -10.0 to 10.0, and the color red is to be
 assigned to atoms with a value of 5.0, then for an absolute color map
 the number 5.0 would be used.  But for a fractional map, the number
-0.75 would be used since 5.0 is 3/4 of the way from -10.0 to 10.0.</p>
-<p>The <em>delta</em> setting must be specified for all styles, but is only used
+0.75 would be used since 5.0 is 3/4 of the way from -10.0 to 10.0.
+</P>
+<P>The <I>delta</I> setting must be specified for all styles, but is only used
 for the sequential style; otherwise the value is ignored.  It
 specifies the bin size to use within the range for assigning
 consecutive colors to.  For example, if the range is from -10.0 to
-10.0 and a <em>delta</em> of 1.0 is used, then 20 colors will be assigned to
-the range.  The first will be from -10.0 &lt;= color1 &lt; -9.0, then 2nd
-from -9.0 &lt;= color2 &lt; -8.0, etc.</p>
-<p>The <em>N</em> setting is how many entries follow.  The format of the entries
+10.0 and a <I>delta</I> of 1.0 is used, then 20 colors will be assigned to
+the range.  The first will be from -10.0 <= color1 < -9.0, then 2nd
+from -9.0 <= color2 < -8.0, etc.
+</P>
+<P>The <I>N</I> setting is how many entries follow.  The format of the entries
 depends on whether the color map style is continuous, discrete or
-sequential.  In all cases the <em>color</em> setting can be any of the 140
+sequential.  In all cases the <I>color</I> setting can be any of the 140
 pre-defined colors (see below) or a color name defined by the
-dump_modify color option.</p>
-<p>For continuous color maps, each entry has a <em>value</em> and a <em>color</em>.
-The <em>value</em> is either a number within the range of values or <em>min</em> or
-<em>max</em>.  The <em>value</em> of the first entry must be <em>min</em> and the <em>value</em>
-of the last entry must be <em>max</em>.  Any entries in between must have
+dump_modify color option.
+</P>
+<P>For continuous color maps, each entry has a <I>value</I> and a <I>color</I>.
+The <I>value</I> is either a number within the range of values or <I>min</I> or
+<I>max</I>.  The <I>value</I> of the first entry must be <I>min</I> and the <I>value</I>
+of the last entry must be <I>max</I>.  Any entries in between must have
 increasing values.  Note that numeric values can be specified either
 as absolute numbers or as fractions (0.0 to 1.0) of the range,
-depending on the &#8220;a&#8221; or &#8220;f&#8221; in the style setting for the color map.</p>
-<p>Here is how the entries are used to determine the color of an
+depending on the "a" or "f" in the style setting for the color map.
+</P>
+<P>Here is how the entries are used to determine the color of an
 individual atom, given the value X of its atom attribute.  X will fall
 between 2 of the entry values.  The color of the atom is linearly
 interpolated (in each of the RGB values) between the 2 colors
 associated with those entries.  For example, if X = -5.0 and the 2
-surrounding entries are &#8220;red&#8221; at -10.0 and &#8220;blue&#8221; at 0.0, then the
-atom&#8217;s color will be halfway between &#8220;red&#8221; and &#8220;blue&#8221;, which happens
-to be &#8220;purple&#8221;.</p>
-<p>For discrete color maps, each entry has a <em>lo</em> and <em>hi</em> value and a
-<em>color</em>.  The <em>lo</em> and <em>hi</em> settings are either numbers within the
-range of values or <em>lo</em> can be <em>min</em> or <em>hi</em> can be <em>max</em>.  The <em>lo</em>
-and <em>hi</em> settings of the last entry must be <em>min</em> and <em>max</em>.  Other
-entries can have any <em>lo</em> and <em>hi</em> values and the sub-ranges of
-different values can overlap.  Note that numeric <em>lo</em> and <em>hi</em> values
+surrounding entries are "red" at -10.0 and "blue" at 0.0, then the
+atom's color will be halfway between "red" and "blue", which happens
+to be "purple".
+</P>
+<P>For discrete color maps, each entry has a <I>lo</I> and <I>hi</I> value and a
+<I>color</I>.  The <I>lo</I> and <I>hi</I> settings are either numbers within the
+range of values or <I>lo</I> can be <I>min</I> or <I>hi</I> can be <I>max</I>.  The <I>lo</I>
+and <I>hi</I> settings of the last entry must be <I>min</I> and <I>max</I>.  Other
+entries can have any <I>lo</I> and <I>hi</I> values and the sub-ranges of
+different values can overlap.  Note that numeric <I>lo</I> and <I>hi</I> values
 can be specified either as absolute numbers or as fractions (0.0 to
-1.0) of the range, depending on the &#8220;a&#8221; or &#8220;f&#8221; in the style setting
-for the color map.</p>
-<p>Here is how the entries are used to determine the color of an
+1.0) of the range, depending on the "a" or "f" in the style setting
+for the color map.
+</P>
+<P>Here is how the entries are used to determine the color of an
 individual atom, given the value X of its atom attribute.  The entries
-are scanned from first to last.  The first time that <em>lo</em> &lt;= X &lt;=
-<em>hi</em>, X is assigned the color associated with that entry.  You can
+are scanned from first to last.  The first time that <I>lo</I> <= X <=
+<I>hi</I>, X is assigned the color associated with that entry.  You can
 think of the last entry as assigning a default color (since it will
 always be matched by X), and the earlier entries as colors that
 override the default.  Also note that no interpolation of a color RGB
 is done.  All atoms will be drawn with one of the colors in the list
-of entries.</p>
-<p>For sequential color maps, each entry has only a <em>color</em>.  Here is how
+of entries.
+</P>
+<P>For sequential color maps, each entry has only a <I>color</I>.  Here is how
 the entries are used to determine the color of an individual atom,
 given the value X of its atom attribute.  The range is partitioned
-into N bins of width <em>binsize</em>.  Thus X will fall in a specific bin
+into N bins of width <I>binsize</I>.  Thus X will fall in a specific bin
 from 1 to N, say the Mth bin.  If it falls on a boundary between 2
 bins, it is considered to be in the higher of the 2 bins.  Each bin is
-assigned a color from the E entries.  If E &lt; N, then the colors are
+assigned a color from the E entries.  If E < N, then the colors are
 repeated.  For example if 2 entries with colors red and green are
 specified, then the odd numbered bins will be red and the even bins
 green.  The color of the atom is the color of its bin.  Note that the
 sequential color map is really a shorthand way of defining a discrete
-color map without having to specify where all the bin boundaries are.</p>
-<p>Here is an example of using a sequential color map to color all the
+color map without having to specify where all the bin boundaries are.
+</P>
+<P>Here is an example of using a sequential color map to color all the
 atoms in individual molecules with a different color.  See the
 examples/pour/in.pour.2d.molecule input script for an example of how
-this is used.</p>
-<div class="highlight-python"><div class="highlight"><pre>variable        colors string &amp;
-                &quot;red green blue yellow white &amp;
-                purple pink orange lime gray&quot;
-variable     mol atom mol%10
-dump         1 all image 250 image.*.jpg v_mol type &amp;
-             zoom 1.6 adiam 1.5
-dump_modify  1 pad 5 amap 0 10 sa 1 10 ${colors}
-</pre></div>
-</div>
-<p>In this case, 10 colors are defined, and molecule IDs are
-mapped to one of the colors, even if there are 1000s of molecules.</p>
-<hr class="docutils" />
-<p>The <em>backcolor</em> sets the background color of the images.  The color
+this is used.
+</P>
+<PRE>variable        colors string &
+                "red green blue yellow white &
+                purple pink orange lime gray"
+variable	mol atom mol%10
+dump		1 all image 250 image.*.jpg v_mol type &
+		zoom 1.6 adiam 1.5
+dump_modify	1 pad 5 amap 0 10 sa 1 10 ${colors} 
+</PRE>
+<P>In this case, 10 colors are defined, and molecule IDs are
+mapped to one of the colors, even if there are 1000s of molecules.
+</P>
+<HR>
+
+<P>The <I>backcolor</I> sets the background color of the images.  The color
 name can be any of the 140 pre-defined colors (see below) or a color
-name defined by the dump_modify color option.</p>
-<hr class="docutils" />
-<p>The <em>bcolor</em> keyword can be used with the <a class="reference internal" href="dump_image.html"><em>dump image</em></a>
-command, with its <em>bond</em> keyword, when its color setting is <em>type</em>, to
-set the color that bonds of each type will be drawn in the image.</p>
-<p>The specified <em>type</em> should be an integer from 1 to Nbondtypes = the
+name defined by the dump_modify color option.
+</P>
+<HR>
+
+<P>The <I>bcolor</I> keyword can be used with the <A HREF = "dump_image.html">dump image</A>
+command, with its <I>bond</I> keyword, when its color setting is <I>type</I>, to
+set the color that bonds of each type will be drawn in the image.
+</P>
+<P>The specified <I>type</I> should be an integer from 1 to Nbondtypes = the
 number of bond types.  A wildcard asterisk can be used in place of or
-in conjunction with the <em>type</em> argument to specify a range of bond
-types.  This takes the form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N = the
+in conjunction with the <I>type</I> argument to specify a range of bond
+types.  This takes the form "*" or "*n" or "n*" or "m*n".  If N = the
 number of bond types, then an asterisk with no numeric values means
 all types from 1 to N.  A leading asterisk means all types from 1 to n
 (inclusive).  A trailing asterisk means all types from n to N
 (inclusive).  A middle asterisk means all types from m to n
-(inclusive).</p>
-<p>The specified <em>color</em> can be a single color which is any of the 140
+(inclusive).
+</P>
+<P>The specified <I>color</I> can be a single color which is any of the 140
 pre-defined colors (see below) or a color name defined by the
 dump_modify color option.  Or it can be two or more colors separated
-by a &#8220;/&#8221; character, e.g. red/green/blue.  In the former case, that
+by a "/" character, e.g. red/green/blue.  In the former case, that
 color is assigned to all the specified bond types.  In the latter
 case, the list of colors are assigned in a round-robin fashion to each
-of the specified bond types.</p>
-<hr class="docutils" />
-<p>The <em>bdiam</em> keyword can be used with the <a class="reference internal" href="dump_image.html"><em>dump image</em></a>
-command, with its <em>bond</em> keyword, when its diam setting is <em>type</em>, to
+of the specified bond types.
+</P>
+<HR>
+
+<P>The <I>bdiam</I> keyword can be used with the <A HREF = "dump_image.html">dump image</A>
+command, with its <I>bond</I> keyword, when its diam setting is <I>type</I>, to
 set the diameter that bonds of each type will be drawn in the image.
-The specified <em>type</em> should be an integer from 1 to Nbondtypes.  As
-with the <em>bcolor</em> keyword, a wildcard asterisk can be used as part of
-the <em>type</em> argument to specify a range of bond types.  The specified
-<em>diam</em> is the size in whatever distance <a class="reference internal" href="units.html"><em>units</em></a> you are
-using, e.g. Angstroms.</p>
-<hr class="docutils" />
-<p>The <em>bitrate</em> keyword can be used with the <a class="reference internal" href="dump_image.html"><em>dump movie</em></a> command to define the size of the resulting
+The specified <I>type</I> should be an integer from 1 to Nbondtypes.  As
+with the <I>bcolor</I> keyword, a wildcard asterisk can be used as part of
+the <I>type</I> argument to specify a range of bond types.  The specified
+<I>diam</I> is the size in whatever distance <A HREF = "units.html">units</A> you are
+using, e.g. Angstroms.
+</P>
+<HR>
+
+<P>The <I>bitrate</I> keyword can be used with the <A HREF = "dump_image.html">dump
+movie</A> command to define the size of the resulting
 movie file and its quality via setting how many kbits per second are
 to be used for the movie file. Higher bitrates require less
 compression and will result in higher quality movies.  The quality is
 also determined by the compression format and encoder.  The default
 setting is 2000 kbit/s, which will result in average quality with
-older compression formats.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Not all movie file formats supported by dump movie
-allow the bitrate to be set.  If not, the setting is silently ignored.</p>
-</div>
-<hr class="docutils" />
-<p>The <em>boxcolor</em> keyword sets the color of the simulation box drawn
+older compression formats.
+</P>
+<P>IMPORTANT NOTE: Not all movie file formats supported by dump movie
+allow the bitrate to be set.  If not, the setting is silently ignored.
+</P>
+<HR>
+
+<P>The <I>boxcolor</I> keyword sets the color of the simulation box drawn
 around the atoms in each image as well as the color of processor
-sub-domain boundaries.  See the &#8220;dump image box&#8221; command for how to
-specify that a box be drawn via the <em>box</em> keyword, and the sub-domain
-boundaries via the <em>subbox</em> keyword.  The color name can be any of the
+sub-domain boundaries.  See the "dump image box" command for how to
+specify that a box be drawn via the <I>box</I> keyword, and the sub-domain
+boundaries via the <I>subbox</I> keyword.  The color name can be any of the
 140 pre-defined colors (see below) or a color name defined by the
-dump_modify color option.</p>
-<hr class="docutils" />
-<p>The <em>color</em> keyword allows definition of a new color name, in addition
+dump_modify color option.
+</P>
+<HR>
+
+<P>The <I>color</I> keyword allows definition of a new color name, in addition
 to the 140-predefined colors (see below), and associates 3
 red/green/blue RGB values with that color name.  The color name can
 then be used with any other dump_modify keyword that takes a color
 name as a value.  The RGB values should each be floating point values
-between 0.0 and 1.0 inclusive.</p>
-<p>When a color name is converted to RGB values, the user-defined color
+between 0.0 and 1.0 inclusive.
+</P>
+<P>When a color name is converted to RGB values, the user-defined color
 names are searched first, then the 140 pre-defined color names.  This
-means you can also use the <em>color</em> keyword to overwrite one of the
-pre-defined color names with new RBG values.</p>
-<hr class="docutils" />
-<p>The <em>framerate</em> keyword can be used with the <a class="reference internal" href="dump_image.html"><em>dump movie</em></a> command to define the duration of the resulting
-movie file.  Movie files written by the dump <em>movie</em> command have a
+means you can also use the <I>color</I> keyword to overwrite one of the
+pre-defined color names with new RBG values.
+</P>
+<HR>
+
+<P>The <I>framerate</I> keyword can be used with the <A HREF = "dump_image.html">dump
+movie</A> command to define the duration of the resulting
+movie file.  Movie files written by the dump <I>movie</I> command have a
 default frame rate of 24 frames per second and the images generated
 will be converted at that rate.  Thus a sequence of 1000 dump images
 will result in a movie of about 42 seconds.  To make a movie run
@@ -731,315 +711,107 @@ longer you can either generate images more frequently or lower the
 frame rate.  To speed a movie up, you can do the inverse.  Using a
 frame rate higher than 24 is not recommended, as it will result in
 simply dropping the rendered images. It is more efficient to dump
-images less frequently.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dump.html"><em>dump</em></a>, <a class="reference internal" href="dump_image.html"><em>dump image</em></a>, <a class="reference internal" href="undump.html"><em>undump</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are</p>
-<ul class="simple">
-<li>append = no</li>
-<li>buffer = yes for dump styles <em>atom</em>, <em>custom</em>, <em>loca</em>, and <em>xyz</em></li>
-<li>element = &#8220;C&#8221; for every atom type</li>
-<li>every = whatever it was set to via the <a class="reference internal" href="dump.html"><em>dump</em></a> command</li>
-<li>fileper = # of processors</li>
-<li>first = no</li>
-<li>flush = yes</li>
-<li>format = %d and %g for each integer or floating point value</li>
-<li>image = no</li>
-<li>label = ENTRIES</li>
-<li>nfile = 1</li>
-<li>pad = 0</li>
-<li>precision = 1000</li>
-<li>region = none</li>
-<li>scale = yes</li>
-<li>sort = off for dump styles <em>atom</em>, <em>custom</em>, <em>cfg</em>, and <em>local</em></li>
-<li>sort = id for dump styles <em>dcd</em>, <em>xtc</em>, and <em>xyz</em></li>
-<li>thresh = none</li>
-<li>unwrap = no</li>
-<li>acolor = * red/green/blue/yellow/aqua/cyan</li>
-<li>adiam = * 1.0</li>
-<li>amap = min max cf 0.0 2 min blue max red</li>
-<li>backcolor = black</li>
-<li>bcolor = * red/green/blue/yellow/aqua/cyan</li>
-<li>bdiam = * 0.5</li>
-<li>bitrate = 2000</li>
-<li>boxcolor = yellow</li>
-<li>color = 140 color names are pre-defined as listed below</li>
-<li>framerate = 24</li>
-</ul>
-<hr class="docutils" />
-<p>These are the standard 109 element names that LAMMPS pre-defines for
-use with the <a class="reference internal" href="dump_image.html"><em>dump image</em></a> and dump_modify commands.</p>
-<ul class="simple">
-<li>1-10 = &#8220;H&#8221;, &#8220;He&#8221;, &#8220;Li&#8221;, &#8220;Be&#8221;, &#8220;B&#8221;, &#8220;C&#8221;, &#8220;N&#8221;, &#8220;O&#8221;, &#8220;F&#8221;, &#8220;Ne&#8221;</li>
-<li>11-20 = &#8220;Na&#8221;, &#8220;Mg&#8221;, &#8220;Al&#8221;, &#8220;Si&#8221;, &#8220;P&#8221;, &#8220;S&#8221;, &#8220;Cl&#8221;, &#8220;Ar&#8221;, &#8220;K&#8221;, &#8220;Ca&#8221;</li>
-<li>21-30 = &#8220;Sc&#8221;, &#8220;Ti&#8221;, &#8220;V&#8221;, &#8220;Cr&#8221;, &#8220;Mn&#8221;, &#8220;Fe&#8221;, &#8220;Co&#8221;, &#8220;Ni&#8221;, &#8220;Cu&#8221;, &#8220;Zn&#8221;</li>
-<li>31-40 = &#8220;Ga&#8221;, &#8220;Ge&#8221;, &#8220;As&#8221;, &#8220;Se&#8221;, &#8220;Br&#8221;, &#8220;Kr&#8221;, &#8220;Rb&#8221;, &#8220;Sr&#8221;, &#8220;Y&#8221;, &#8220;Zr&#8221;</li>
-<li>41-50 = &#8220;Nb&#8221;, &#8220;Mo&#8221;, &#8220;Tc&#8221;, &#8220;Ru&#8221;, &#8220;Rh&#8221;, &#8220;Pd&#8221;, &#8220;Ag&#8221;, &#8220;Cd&#8221;, &#8220;In&#8221;, &#8220;Sn&#8221;</li>
-<li>51-60 = &#8220;Sb&#8221;, &#8220;Te&#8221;, &#8220;I&#8221;, &#8220;Xe&#8221;, &#8220;Cs&#8221;, &#8220;Ba&#8221;, &#8220;La&#8221;, &#8220;Ce&#8221;, &#8220;Pr&#8221;, &#8220;Nd&#8221;</li>
-<li>61-70 = &#8220;Pm&#8221;, &#8220;Sm&#8221;, &#8220;Eu&#8221;, &#8220;Gd&#8221;, &#8220;Tb&#8221;, &#8220;Dy&#8221;, &#8220;Ho&#8221;, &#8220;Er&#8221;, &#8220;Tm&#8221;, &#8220;Yb&#8221;</li>
-<li>71-80 = &#8220;Lu&#8221;, &#8220;Hf&#8221;, &#8220;Ta&#8221;, &#8220;W&#8221;, &#8220;Re&#8221;, &#8220;Os&#8221;, &#8220;Ir&#8221;, &#8220;Pt&#8221;, &#8220;Au&#8221;, &#8220;Hg&#8221;</li>
-<li>81-90 = &#8220;Tl&#8221;, &#8220;Pb&#8221;, &#8220;Bi&#8221;, &#8220;Po&#8221;, &#8220;At&#8221;, &#8220;Rn&#8221;, &#8220;Fr&#8221;, &#8220;Ra&#8221;, &#8220;Ac&#8221;, &#8220;Th&#8221;</li>
-<li>91-100 = &#8220;Pa&#8221;, &#8220;U&#8221;, &#8220;Np&#8221;, &#8220;Pu&#8221;, &#8220;Am&#8221;, &#8220;Cm&#8221;, &#8220;Bk&#8221;, &#8220;Cf&#8221;, &#8220;Es&#8221;, &#8220;Fm&#8221;</li>
-<li>101-109 = &#8220;Md&#8221;, &#8220;No&#8221;, &#8220;Lr&#8221;, &#8220;Rf&#8221;, &#8220;Db&#8221;, &#8220;Sg&#8221;, &#8220;Bh&#8221;, &#8220;Hs&#8221;, &#8220;Mt&#8221;</li>
-</ul>
-<hr class="docutils" />
-<p>These are the 140 colors that LAMMPS pre-defines for use with the
-<a class="reference internal" href="dump_image.html"><em>dump image</em></a> and dump_modify commands.  Additional
+images less frequently.
+</P>
+<HR>
+
+<HR>
+
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dump.html">dump</A>, <A HREF = "dump_image.html">dump image</A>, <A HREF = "undump.html">undump</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are
+</P>
+<UL><LI>append = no
+<LI>buffer = yes for dump styles <I>atom</I>, <I>custom</I>, <I>loca</I>, and <I>xyz</I>
+<LI>element = "C" for every atom type
+<LI>every = whatever it was set to via the <A HREF = "dump.html">dump</A> command
+<LI>fileper = # of processors
+<LI>first = no
+<LI>flush = yes
+<LI>format = %d and %g for each integer or floating point value
+<LI>image = no
+<LI>label = ENTRIES
+<LI>nfile = 1
+<LI>pad = 0
+<LI>precision = 1000
+<LI>region = none
+<LI>scale = yes
+<LI>sort = off for dump styles <I>atom</I>, <I>custom</I>, <I>cfg</I>, and <I>local</I>
+<LI>sort = id for dump styles <I>dcd</I>, <I>xtc</I>, and <I>xyz</I>
+<LI>thresh = none
+<LI>unwrap = no 
+</UL>
+<UL><LI>acolor = * red/green/blue/yellow/aqua/cyan
+<LI>adiam = * 1.0
+<LI>amap = min max cf 0.0 2 min blue max red
+<LI>backcolor = black
+<LI>bcolor = * red/green/blue/yellow/aqua/cyan
+<LI>bdiam = * 0.5
+<LI>bitrate = 2000
+<LI>boxcolor = yellow
+<LI>color = 140 color names are pre-defined as listed below
+<LI>framerate = 24 
+</UL>
+<HR>
+
+<P>These are the standard 109 element names that LAMMPS pre-defines for
+use with the <A HREF = "dump_image.html">dump image</A> and dump_modify commands.
+</P>
+<UL><LI>1-10 = "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne"
+<LI>11-20 = "Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", "Ca"
+<LI>21-30 = "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn"
+<LI>31-40 = "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr"
+<LI>41-50 = "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn"
+<LI>51-60 = "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd"
+<LI>61-70 = "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb"
+<LI>71-80 = "Lu", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", "Hg"
+<LI>81-90 = "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th"
+<LI>91-100 = "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm"
+<LI>101-109 = "Md", "No", "Lr", "Rf", "Db", "Sg", "Bh", "Hs", "Mt" 
+</UL>
+<HR>
+
+<P>These are the 140 colors that LAMMPS pre-defines for use with the
+<A HREF = "dump_image.html">dump image</A> and dump_modify commands.  Additional
 colors can be defined with the dump_modify color command.  The 3
 numbers listed for each name are the RGB (red/green/blue) values.
-Divide each value by 255 to get the equivalent 0.0 to 1.0 value.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="19%" />
-<col width="23%" />
-<col width="20%" />
-<col width="19%" />
-<col width="19%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>aliceblue = 240, 248, 255</td>
-<td>antiquewhite = 250, 235, 215</td>
-<td>aqua = 0, 255, 255</td>
-<td>aquamarine = 127, 255, 212</td>
-<td>azure = 240, 255, 255</td>
-</tr>
-<tr class="row-even"><td>beige = 245, 245, 220</td>
-<td>bisque = 255, 228, 196</td>
-<td>black = 0, 0, 0</td>
-<td>blanchedalmond = 255, 255, 205</td>
-<td>blue = 0, 0, 255</td>
-</tr>
-<tr class="row-odd"><td>blueviolet = 138, 43, 226</td>
-<td>brown = 165, 42, 42</td>
-<td>burlywood = 222, 184, 135</td>
-<td>cadetblue = 95, 158, 160</td>
-<td>chartreuse = 127, 255, 0</td>
-</tr>
-<tr class="row-even"><td>chocolate = 210, 105, 30</td>
-<td>coral = 255, 127, 80</td>
-<td>cornflowerblue = 100, 149, 237</td>
-<td>cornsilk = 255, 248, 220</td>
-<td>crimson = 220, 20, 60</td>
-</tr>
-<tr class="row-odd"><td>cyan = 0, 255, 255</td>
-<td>darkblue = 0, 0, 139</td>
-<td>darkcyan = 0, 139, 139</td>
-<td>darkgoldenrod = 184, 134, 11</td>
-<td>darkgray = 169, 169, 169</td>
-</tr>
-<tr class="row-even"><td>darkgreen = 0, 100, 0</td>
-<td>darkkhaki = 189, 183, 107</td>
-<td>darkmagenta = 139, 0, 139</td>
-<td>darkolivegreen = 85, 107, 47</td>
-<td>darkorange = 255, 140, 0</td>
-</tr>
-<tr class="row-odd"><td>darkorchid = 153, 50, 204</td>
-<td>darkred = 139, 0, 0</td>
-<td>darksalmon = 233, 150, 122</td>
-<td>darkseagreen = 143, 188, 143</td>
-<td>darkslateblue = 72, 61, 139</td>
-</tr>
-<tr class="row-even"><td>darkslategray = 47, 79, 79</td>
-<td>darkturquoise = 0, 206, 209</td>
-<td>darkviolet = 148, 0, 211</td>
-<td>deeppink = 255, 20, 147</td>
-<td>deepskyblue = 0, 191, 255</td>
-</tr>
-<tr class="row-odd"><td>dimgray = 105, 105, 105</td>
-<td>dodgerblue = 30, 144, 255</td>
-<td>firebrick = 178, 34, 34</td>
-<td>floralwhite = 255, 250, 240</td>
-<td>forestgreen = 34, 139, 34</td>
-</tr>
-<tr class="row-even"><td>fuchsia = 255, 0, 255</td>
-<td>gainsboro = 220, 220, 220</td>
-<td>ghostwhite = 248, 248, 255</td>
-<td>gold = 255, 215, 0</td>
-<td>goldenrod = 218, 165, 32</td>
-</tr>
-<tr class="row-odd"><td>gray = 128, 128, 128</td>
-<td>green = 0, 128, 0</td>
-<td>greenyellow = 173, 255, 47</td>
-<td>honeydew = 240, 255, 240</td>
-<td>hotpink = 255, 105, 180</td>
-</tr>
-<tr class="row-even"><td>indianred = 205, 92, 92</td>
-<td>indigo = 75, 0, 130</td>
-<td>ivory = 255, 240, 240</td>
-<td>khaki = 240, 230, 140</td>
-<td>lavender = 230, 230, 250</td>
-</tr>
-<tr class="row-odd"><td>lavenderblush = 255, 240, 245</td>
-<td>lawngreen = 124, 252, 0</td>
-<td>lemonchiffon = 255, 250, 205</td>
-<td>lightblue = 173, 216, 230</td>
-<td>lightcoral = 240, 128, 128</td>
-</tr>
-<tr class="row-even"><td>lightcyan = 224, 255, 255</td>
-<td>lightgoldenrodyellow = 250, 250, 210</td>
-<td>lightgreen = 144, 238, 144</td>
-<td>lightgrey = 211, 211, 211</td>
-<td>lightpink = 255, 182, 193</td>
-</tr>
-<tr class="row-odd"><td>lightsalmon = 255, 160, 122</td>
-<td>lightseagreen = 32, 178, 170</td>
-<td>lightskyblue = 135, 206, 250</td>
-<td>lightslategray = 119, 136, 153</td>
-<td>lightsteelblue = 176, 196, 222</td>
-</tr>
-<tr class="row-even"><td>lightyellow = 255, 255, 224</td>
-<td>lime = 0, 255, 0</td>
-<td>limegreen = 50, 205, 50</td>
-<td>linen = 250, 240, 230</td>
-<td>magenta = 255, 0, 255</td>
-</tr>
-<tr class="row-odd"><td>maroon = 128, 0, 0</td>
-<td>mediumaquamarine = 102, 205, 170</td>
-<td>mediumblue = 0, 0, 205</td>
-<td>mediumorchid = 186, 85, 211</td>
-<td>mediumpurple = 147, 112, 219</td>
-</tr>
-<tr class="row-even"><td>mediumseagreen = 60, 179, 113</td>
-<td>mediumslateblue = 123, 104, 238</td>
-<td>mediumspringgreen = 0, 250, 154</td>
-<td>mediumturquoise = 72, 209, 204</td>
-<td>mediumvioletred = 199, 21, 133</td>
-</tr>
-<tr class="row-odd"><td>midnightblue = 25, 25, 112</td>
-<td>mintcream = 245, 255, 250</td>
-<td>mistyrose = 255, 228, 225</td>
-<td>moccasin = 255, 228, 181</td>
-<td>navajowhite = 255, 222, 173</td>
-</tr>
-<tr class="row-even"><td>navy = 0, 0, 128</td>
-<td>oldlace = 253, 245, 230</td>
-<td>olive = 128, 128, 0</td>
-<td>olivedrab = 107, 142, 35</td>
-<td>orange = 255, 165, 0</td>
-</tr>
-<tr class="row-odd"><td>orangered = 255, 69, 0</td>
-<td>orchid = 218, 112, 214</td>
-<td>palegoldenrod = 238, 232, 170</td>
-<td>palegreen = 152, 251, 152</td>
-<td>paleturquoise = 175, 238, 238</td>
-</tr>
-<tr class="row-even"><td>palevioletred = 219, 112, 147</td>
-<td>papayawhip = 255, 239, 213</td>
-<td>peachpuff = 255, 239, 213</td>
-<td>peru = 205, 133, 63</td>
-<td>pink = 255, 192, 203</td>
-</tr>
-<tr class="row-odd"><td>plum = 221, 160, 221</td>
-<td>powderblue = 176, 224, 230</td>
-<td>purple = 128, 0, 128</td>
-<td>red = 255, 0, 0</td>
-<td>rosybrown = 188, 143, 143</td>
-</tr>
-<tr class="row-even"><td>royalblue = 65, 105, 225</td>
-<td>saddlebrown = 139, 69, 19</td>
-<td>salmon = 250, 128, 114</td>
-<td>sandybrown = 244, 164, 96</td>
-<td>seagreen = 46, 139, 87</td>
-</tr>
-<tr class="row-odd"><td>seashell = 255, 245, 238</td>
-<td>sienna = 160, 82, 45</td>
-<td>silver = 192, 192, 192</td>
-<td>skyblue = 135, 206, 235</td>
-<td>slateblue = 106, 90, 205</td>
-</tr>
-<tr class="row-even"><td>slategray = 112, 128, 144</td>
-<td>snow = 255, 250, 250</td>
-<td>springgreen = 0, 255, 127</td>
-<td>steelblue = 70, 130, 180</td>
-<td>tan = 210, 180, 140</td>
-</tr>
-<tr class="row-odd"><td>teal = 0, 128, 128</td>
-<td>thistle = 216, 191, 216</td>
-<td>tomato = 253, 99, 71</td>
-<td>turquoise = 64, 224, 208</td>
-<td>violet = 238, 130, 238</td>
-</tr>
-<tr class="row-even"><td>wheat = 245, 222, 179</td>
-<td>white = 255, 255, 255</td>
-<td>whitesmoke = 245, 245, 245</td>
-<td>yellow = 255, 255, 0</td>
-<td>yellowgreen = 154, 205, 50</td>
-</tr>
-</tbody>
-</table>
-</div>
-</div>
+Divide each value by 255 to get the equivalent 0.0 to 1.0 value.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >aliceblue = 240, 248, 255 </TD><TD >antiquewhite = 250, 235, 215 </TD><TD >aqua = 0, 255, 255 </TD><TD >aquamarine = 127, 255, 212 </TD><TD >azure = 240, 255, 255 </TD></TR>
+<TR><TD >beige = 245, 245, 220 </TD><TD >bisque = 255, 228, 196 </TD><TD >black = 0, 0, 0 </TD><TD >blanchedalmond = 255, 255, 205 </TD><TD >blue = 0, 0, 255 </TD></TR>
+<TR><TD >blueviolet = 138, 43, 226 </TD><TD >brown = 165, 42, 42 </TD><TD >burlywood = 222, 184, 135 </TD><TD >cadetblue = 95, 158, 160 </TD><TD >chartreuse = 127, 255, 0 </TD></TR>
+<TR><TD >chocolate = 210, 105, 30 </TD><TD >coral = 255, 127, 80 </TD><TD >cornflowerblue = 100, 149, 237 </TD><TD >cornsilk = 255, 248, 220 </TD><TD >crimson = 220, 20, 60 </TD></TR>
+<TR><TD >cyan = 0, 255, 255 </TD><TD >darkblue = 0, 0, 139 </TD><TD >darkcyan = 0, 139, 139 </TD><TD >darkgoldenrod = 184, 134, 11 </TD><TD >darkgray = 169, 169, 169 </TD></TR>
+<TR><TD >darkgreen = 0, 100, 0 </TD><TD >darkkhaki = 189, 183, 107 </TD><TD >darkmagenta = 139, 0, 139 </TD><TD >darkolivegreen = 85, 107, 47 </TD><TD >darkorange = 255, 140, 0 </TD></TR>
+<TR><TD >darkorchid = 153, 50, 204 </TD><TD >darkred = 139, 0, 0 </TD><TD >darksalmon = 233, 150, 122 </TD><TD >darkseagreen = 143, 188, 143 </TD><TD >darkslateblue = 72, 61, 139 </TD></TR>
+<TR><TD >darkslategray = 47, 79, 79 </TD><TD >darkturquoise = 0, 206, 209 </TD><TD >darkviolet = 148, 0, 211 </TD><TD >deeppink = 255, 20, 147 </TD><TD >deepskyblue = 0, 191, 255 </TD></TR>
+<TR><TD >dimgray = 105, 105, 105 </TD><TD >dodgerblue = 30, 144, 255 </TD><TD >firebrick = 178, 34, 34 </TD><TD >floralwhite = 255, 250, 240 </TD><TD >forestgreen = 34, 139, 34 </TD></TR>
+<TR><TD >fuchsia = 255, 0, 255 </TD><TD >gainsboro = 220, 220, 220 </TD><TD >ghostwhite = 248, 248, 255 </TD><TD >gold = 255, 215, 0 </TD><TD >goldenrod = 218, 165, 32 </TD></TR>
+<TR><TD >gray = 128, 128, 128 </TD><TD >green = 0, 128, 0 </TD><TD >greenyellow = 173, 255, 47 </TD><TD >honeydew = 240, 255, 240 </TD><TD >hotpink = 255, 105, 180 </TD></TR>
+<TR><TD >indianred = 205, 92, 92 </TD><TD >indigo = 75, 0, 130 </TD><TD >ivory = 255, 240, 240 </TD><TD >khaki = 240, 230, 140 </TD><TD >lavender = 230, 230, 250 </TD></TR>
+<TR><TD >lavenderblush = 255, 240, 245 </TD><TD >lawngreen = 124, 252, 0 </TD><TD >lemonchiffon = 255, 250, 205 </TD><TD >lightblue = 173, 216, 230 </TD><TD >lightcoral = 240, 128, 128 </TD></TR>
+<TR><TD >lightcyan = 224, 255, 255 </TD><TD >lightgoldenrodyellow = 250, 250, 210 </TD><TD >lightgreen = 144, 238, 144 </TD><TD >lightgrey = 211, 211, 211 </TD><TD >lightpink = 255, 182, 193 </TD></TR>
+<TR><TD >lightsalmon = 255, 160, 122 </TD><TD >lightseagreen = 32, 178, 170 </TD><TD >lightskyblue = 135, 206, 250 </TD><TD >lightslategray = 119, 136, 153 </TD><TD >lightsteelblue = 176, 196, 222 </TD></TR>
+<TR><TD >lightyellow = 255, 255, 224 </TD><TD >lime = 0, 255, 0 </TD><TD >limegreen = 50, 205, 50 </TD><TD >linen = 250, 240, 230 </TD><TD >magenta = 255, 0, 255 </TD></TR>
+<TR><TD >maroon = 128, 0, 0 </TD><TD >mediumaquamarine = 102, 205, 170 </TD><TD >mediumblue = 0, 0, 205 </TD><TD >mediumorchid = 186, 85, 211 </TD><TD >mediumpurple = 147, 112, 219 </TD></TR>
+<TR><TD >mediumseagreen = 60, 179, 113 </TD><TD >mediumslateblue = 123, 104, 238 </TD><TD >mediumspringgreen = 0, 250, 154 </TD><TD >mediumturquoise = 72, 209, 204 </TD><TD >mediumvioletred = 199, 21, 133 </TD></TR>
+<TR><TD >midnightblue = 25, 25, 112 </TD><TD >mintcream = 245, 255, 250 </TD><TD >mistyrose = 255, 228, 225 </TD><TD >moccasin = 255, 228, 181 </TD><TD >navajowhite = 255, 222, 173 </TD></TR>
+<TR><TD >navy = 0, 0, 128 </TD><TD >oldlace = 253, 245, 230 </TD><TD >olive = 128, 128, 0 </TD><TD >olivedrab = 107, 142, 35 </TD><TD >orange = 255, 165, 0 </TD></TR>
+<TR><TD >orangered = 255, 69, 0 </TD><TD >orchid = 218, 112, 214 </TD><TD >palegoldenrod = 238, 232, 170 </TD><TD >palegreen = 152, 251, 152 </TD><TD >paleturquoise = 175, 238, 238 </TD></TR>
+<TR><TD >palevioletred = 219, 112, 147 </TD><TD >papayawhip = 255, 239, 213 </TD><TD >peachpuff = 255, 239, 213 </TD><TD >peru = 205, 133, 63 </TD><TD >pink = 255, 192, 203 </TD></TR>
+<TR><TD >plum = 221, 160, 221 </TD><TD >powderblue = 176, 224, 230 </TD><TD >purple = 128, 0, 128 </TD><TD >red = 255, 0, 0 </TD><TD >rosybrown = 188, 143, 143 </TD></TR>
+<TR><TD >royalblue = 65, 105, 225 </TD><TD >saddlebrown = 139, 69, 19 </TD><TD >salmon = 250, 128, 114 </TD><TD >sandybrown = 244, 164, 96 </TD><TD >seagreen = 46, 139, 87 </TD></TR>
+<TR><TD >seashell = 255, 245, 238 </TD><TD >sienna = 160, 82, 45 </TD><TD >silver = 192, 192, 192 </TD><TD >skyblue = 135, 206, 235 </TD><TD >slateblue = 106, 90, 205 </TD></TR>
+<TR><TD >slategray = 112, 128, 144 </TD><TD >snow = 255, 250, 250 </TD><TD >springgreen = 0, 255, 127 </TD><TD >steelblue = 70, 130, 180 </TD><TD >tan = 210, 180, 140 </TD></TR>
+<TR><TD >teal = 0, 128, 128 </TD><TD >thistle = 216, 191, 216 </TD><TD >tomato = 253, 99, 71 </TD><TD >turquoise = 64, 224, 208 </TD><TD >violet = 238, 130, 238 </TD></TR>
+<TR><TD >wheat = 245, 222, 179 </TD><TD >white = 255, 255, 255 </TD><TD >whitesmoke = 245, 245, 245 </TD><TD >yellow = 255, 255, 0 </TD><TD >yellowgreen = 154, 205, 50 
+</TD></TR></TABLE></DIV>
 
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@@ -1,215 +1,113 @@
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-  <div class="section" id="dump-molfile-command">
-<span id="index-0"></span><h1>dump molfile command<a class="headerlink" href="#dump-molfile-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dump ID group-ID molfile N file format path
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID = user-assigned name for the dump</li>
-<li>group-ID = ID of the group of atoms to be imaged</li>
-<li>molfile = style of dump command (other styles <em>atom</em> or <em>cfg</em> or <em>dcd</em> or <em>xtc</em> or <em>xyz</em> or <em>local</em> or <em>custom</em> are discussed on the <a class="reference internal" href="dump.html"><em>dump</em></a> doc page)</li>
-<li>N = dump every this many timesteps</li>
-<li>file = name of file to write to</li>
-<li>format = file format to be used</li>
-<li>path = file path with plugins (optional)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>dump mf1 all molfile 10 melt1.xml hoomd
+
+
+<HR>
+
+<H3>dump molfile command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>dump ID group-ID molfile N file format path 
+</PRE>
+<UL><LI>ID = user-assigned name for the dump 
+
+<LI>group-ID = ID of the group of atoms to be imaged 
+
+<LI>molfile = style of dump command (other styles <I>atom</I> or <I>cfg</I> or <I>dcd</I> or <I>xtc</I> or <I>xyz</I> or <I>local</I> or <I>custom</I> are discussed on the <A HREF = "dump.html">dump</A> doc page) 
+
+<LI>N = dump every this many timesteps 
+
+<LI>file = name of file to write to 
+
+<LI>format = file format to be used 
+
+<LI>path = file path with plugins (optional) 
+
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>dump mf1 all molfile 10 melt1.xml hoomd
 dump mf2 all molfile 10 melt2-*.pdb pdb .
-dump mf3 all molfile 50 melt3.xyz xyz .:/home/akohlmey/vmd/plugins/LINUX/molfile
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Dump a snapshot of atom coordinates and selected additional quantities
+dump mf3 all molfile 50 melt3.xyz xyz .:/home/akohlmey/vmd/plugins/LINUX/molfile 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Dump a snapshot of atom coordinates and selected additional quantities
 to one or more files every N timesteps in one of several formats.
 Only information for atoms in the specified group is dumped.  This
 specific dump style uses molfile plugins that are bundled with the
-<a class="reference external" href="http://www.ks.uiuc.edu/Research/vmd">VMD</a> molecular visualization and
-analysis program.  See <a class="reference internal" href="Section_tools.html#vmd"><span>Section tools</span></a> of the
+<A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD</A> molecular visualization and
+analysis program.  See <A HREF = "Section_tools.html#vmd">Section tools</A> of the
 manual and the tools/lmp2vmd/README.txt file for more information
 about support in VMD for reading and visualizing native LAMMPS dump
-files.</p>
-<p>Unless the filename contains a * character, the output will be written
+files.
+</P>
+<P>Unless the filename contains a * character, the output will be written
 to one single file with the specified format. Otherwise there will be
 one file per snapshot and the * will be replaced by the time step number
-when the snapshot is written.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Because periodic boundary conditions are enforced only
+when the snapshot is written.
+</P>
+<P>IMPORTANT NOTE: Because periodic boundary conditions are enforced only
 on timesteps when neighbor lists are rebuilt, the coordinates of an
 atom written to a dump file may be slightly outside the simulation
-box.</p>
-</div>
-<p>The molfile plugin API has a few restrictions that have to be honored
+box.
+</P>
+<P>The molfile plugin API has a few restrictions that have to be honored
 by this dump style: the number of atoms must not change, the atoms
 must be sorted, outside of the coordinates no change in atom properties
-(like type, mass, charge) will be recorded.</p>
-<hr class="docutils" />
-<p>The <em>format</em> keyword determines what format is used to write out the
+(like type, mass, charge) will be recorded.
+</P>
+<HR>
+
+<P>The <I>format</I> keyword determines what format is used to write out the
 dump. For this to work, LAMMPS must be able to find and load a
 compatible molfile plugin that supports this format.  Settings made via
-the <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> command can alter per atom properties
-like element names.</p>
-<p>The <em>path</em> keyword determines which in directories. This is a &#8220;path&#8221;
+the <A HREF = "dump_modify.html">dump_modify</A> command can alter per atom properties
+like element names.
+</P>
+<P>The <I>path</I> keyword determines which in directories. This is a "path"
 like other search paths, i.e. it can contain multiple directories
 separated by a colon (or semi-colon on windows). This keyword is
-optional and default to &#8221;.&#8221;, the current directory.</p>
-<p>The <em>unwrap</em> option of the <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> command allows
-coordinates to be written &#8220;unwrapped&#8221; by the image flags for each atom.
+optional and default to ".", the current directory.
+</P>
+<P>The <I>unwrap</I> option of the <A HREF = "dump_modify.html">dump_modify</A> command allows
+coordinates to be written "unwrapped" by the image flags for each atom.
 Unwrapped means that if the atom has passed through a periodic boundary
 one or more times, the value is printed for what the coordinate would be
 if it had not been wrapped back into the periodic box.  Note that these
 coordinates may thus be far outside the box size stored with the
-snapshot.</p>
-<hr class="docutils" />
-<p>Dumps are performed on timesteps that are a multiple of N (including
+snapshot.
+</P>
+<HR>
+
+<P>Dumps are performed on timesteps that are a multiple of N (including
 timestep 0) and on the last timestep of a minimization if the
 minimization converges.  Note that this means a dump will not be
 performed on the initial timestep after the dump command is invoked,
 if the current timestep is not a multiple of N.  This behavior can be
-changed via the <a class="reference internal" href="dump_modify.html"><em>dump_modify first</em></a> command, which can
+changed via the <A HREF = "dump_modify.html">dump_modify first</A> command, which can
 be useful if the dump command is invoked after a minimization ended on
 an arbitrary timestep.  N can be changed between runs by using the
-<a class="reference internal" href="dump_modify.html"><em>dump_modify every</em></a> command. The <a class="reference internal" href="dump_modify.html"><em>dump_modify every</em></a> command also allows a variable to be used to
-determine the sequence of timesteps on which dump files are written.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>The <em>molfile</em> dump style is part of the USER-MOLFILE package.  It is
-only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>Molfile plugins provide a consistent programming interface to read and
+<A HREF = "dump_modify.html">dump_modify every</A> command. The <A HREF = "dump_modify.html">dump_modify
+every</A> command also allows a variable to be used to
+determine the sequence of timesteps on which dump files are written.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>The <I>molfile</I> dump style is part of the USER-MOLFILE package.  It is
+only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>Molfile plugins provide a consistent programming interface to read and
 write file formats commonly used in molecular simulations. The
 USER-MOLFILE package only provides the interface code, not the plugins.
 These can be obtained from a VMD installation which has to match the
@@ -217,89 +115,24 @@ platform that you are using to compile LAMMPS for. By adding plugins
 to VMD, support for new file formats can be added to LAMMPS (or VMD
 or other programs that use them) without having to recompile the
 application itself.  The plugins are installed in the directory:
-&lt;VMDHOME&gt;/plugins/&lt;VMDARCH&gt;/molfile</p>
-<div class="admonition note">
-<p class="first admonition-title">Note</p>
-<p class="last">while the programming interface (API) to the plugins is backward
+<VMDHOME>/plugins/<VMDARCH>/molfile
+</P>
+<P>NOTE: while the programming interface (API) to the plugins is backward
 compatible, the binary interface (ABI) has been changing over time, so
 it is necessary to compile this package with the plugin header files
 from VMD that match the binary plugins.  These header files in the
-directory: &lt;VMDHOME&gt;/plugins/include For convenience, the package ships
+directory: <VMDHOME>/plugins/include For convenience, the package ships
 with a set of header files that are compatible with VMD 1.9 and 1.9.1
-(June 2012)</p>
-</div>
-</div>
-<hr class="docutils" />
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dump.html"><em>dump</em></a>, <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a>, <a class="reference internal" href="undump.html"><em>undump</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The default path is &#8221;.&#8221;. All other properties have to be specified.</p>
-</div>
-</div>
+(June 2012)
+</P>
+<HR>
 
-
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-          </div>
-          <footer>
-  
-
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-    <p>
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-  
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-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
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-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
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-    <script type="text/javascript" src="_static/js/theme.js"></script>
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\ No newline at end of file
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dump.html">dump</A>, <A HREF = "dump_modify.html">dump_modify</A>, <A HREF = "undump.html">undump</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The default path is ".". All other properties have to be specified.
+</P>
+</HTML>
diff --git a/doc/echo.html b/doc/echo.html
index 5f67ae4392..15ca28365e 100644
--- a/doc/echo.html
+++ b/doc/echo.html
@@ -1,230 +1,43 @@
+<HTML>
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-            
-  <div class="section" id="echo-command">
-<span id="index-0"></span><h1>echo command<a class="headerlink" href="#echo-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>echo style
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>none</em> or <em>screen</em> or <em>log</em> or <em>both</em></li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>echo both
-echo log
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command determines whether LAMMPS echoes each input script
+
+
+<HR>
+
+<H3>echo command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>echo style 
+</PRE>
+<UL><LI>style = <I>none</I> or <I>screen</I> or <I>log</I> or <I>both</I> 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>echo both
+echo log 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This command determines whether LAMMPS echoes each input script
 command to the screen and/or log file as it is read and processed.  If
 an input script has errors, it can be useful to look at echoed output
-to see the last command processed.</p>
-<p>The <a class="reference internal" href="Section_start.html#start-5"><span>command-line switch</span></a> -echo can be used
-in place of this command.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-<p><strong>Related commands:</strong> none</p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>echo log
-</pre></div>
-</div>
-</div>
-</div>
-
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\ No newline at end of file
+to see the last command processed.
+</P>
+<P>The <A HREF = "Section_start.html#start_5">command-line switch</A> -echo can be used
+in place of this command.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><B>Default:</B>
+</P>
+<PRE>echo log 
+</PRE>
+</HTML>
diff --git a/doc/fix.html b/doc/fix.html
index afa0521562..ad6b904b3b 100644
--- a/doc/fix.html
+++ b/doc/fix.html
@@ -1,195 +1,82 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-            <a href="Section_commands.html#comm">Commands</a>
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-          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
-           <div itemprop="articleBody">
-            
-  <div class="section" id="fix-command">
-<span id="index-0"></span><h1>fix command<a class="headerlink" href="#fix-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID style args
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID = user-assigned name for the fix</li>
-<li>group-ID = ID of the group of atoms to apply the fix to</li>
-<li>style = one of a long list of possible style names (see below)</li>
-<li>args = arguments used by a particular style</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all nve
+
+
+<HR>
+
+<H3>fix command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID style args 
+</PRE>
+<UL><LI>ID = user-assigned name for the fix
+<LI>group-ID = ID of the group of atoms to apply the fix to
+<LI>style = one of a long list of possible style names (see below)
+<LI>args = arguments used by a particular style 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all nve
 fix 3 all nvt temp 300.0 300.0 0.01
-fix mine top setforce 0.0 NULL 0.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Set a fix that will be applied to a group of atoms.  In LAMMPS, a
-&#8220;fix&#8221; is any operation that is applied to the system during
+fix mine top setforce 0.0 NULL 0.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Set a fix that will be applied to a group of atoms.  In LAMMPS, a
+"fix" is any operation that is applied to the system during
 timestepping or minimization.  Examples include updating of atom
 positions and velocities due to time integration, controlling
 temperature, applying constraint forces to atoms, enforcing boundary
 conditions, computing diagnostics, etc.  There are dozens of fixes
-defined in LAMMPS and new ones can be added; see <a class="reference internal" href="Section_modify.html"><em>this section</em></a> for a discussion.</p>
-<p>Fixes perform their operations at different stages of the timestep.
+defined in LAMMPS and new ones can be added; see <A HREF = "Section_modify.html">this
+section</A> for a discussion.
+</P>
+<P>Fixes perform their operations at different stages of the timestep.
 If 2 or more fixes operate at the same stage of the timestep, they are
-invoked in the order they were specified in the input script.</p>
-<p>The ID of a fix can only contain alphanumeric characters and
-underscores.</p>
-<p>Fixes can be deleted with the <a class="reference internal" href="unfix.html"><em>unfix</em></a> command.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The <a class="reference internal" href="unfix.html"><em>unfix</em></a> command is the only way to turn
+invoked in the order they were specified in the input script.
+</P>
+<P>The ID of a fix can only contain alphanumeric characters and
+underscores.
+</P>
+<P>Fixes can be deleted with the <A HREF = "unfix.html">unfix</A> command.
+</P>
+<P>IMPORTANT NOTE: The <A HREF = "unfix.html">unfix</A> command is the only way to turn
 off a fix; simply specifying a new fix with a similar style will not
 turn off the first one.  This is especially important to realize for
-integration fixes.  For example, using a <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>
-command for a second run after using a <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command
+integration fixes.  For example, using a <A HREF = "fix_nve.html">fix nve</A>
+command for a second run after using a <A HREF = "fix_nh.html">fix nvt</A> command
 for the first run, will not cancel out the NVT time integration
-invoked by the &#8220;fix nvt&#8221; command.  Thus two time integrators would be
-in place!</p>
-</div>
-<p>If you specify a new fix with the same ID and style as an existing
+invoked by the "fix nvt" command.  Thus two time integrators would be
+in place!
+</P>
+<P>If you specify a new fix with the same ID and style as an existing
 fix, the old fix is deleted and the new one is created (presumably
-with new settings).  This is the same as if an &#8220;unfix&#8221; command were
+with new settings).  This is the same as if an "unfix" command were
 first performed on the old fix, except that the new fix is kept in the
 same order relative to the existing fixes as the old one originally
 was.  Note that this operation also wipes out any additional changes
-made to the old fix via the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix modify</em></a> command allows settings for some
-fixes to be reset.  See the doc page for individual fixes for details.</p>
-<p>Some fixes store an internal &#8220;state&#8221; which is written to binary
-restart files via the <a class="reference internal" href="restart.html"><em>restart</em></a> or
-<a class="reference internal" href="write_restart.html"><em>write_restart</em></a> commands.  This allows the fix to
+made to the old fix via the <A HREF = "fix_modify.html">fix_modify</A> command.
+</P>
+<P>The <A HREF = "fix_modify.html">fix modify</A> command allows settings for some
+fixes to be reset.  See the doc page for individual fixes for details.
+</P>
+<P>Some fixes store an internal "state" which is written to binary
+restart files via the <A HREF = "restart.html">restart</A> or
+<A HREF = "write_restart.html">write_restart</A> commands.  This allows the fix to
 continue on with its calculations in a restarted simulation.  See the
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for info on how to re-specify
+<A HREF = "read_restart.html">read_restart</A> command for info on how to re-specify
 a fix in an input script that reads a restart file.  See the doc pages
-for individual fixes for info on which ones can be restarted.</p>
-<hr class="docutils" />
-<p>Some fixes calculate one of three styles of quantities: global,
+for individual fixes for info on which ones can be restarted.
+</P>
+<HR>
+
+<P>Some fixes calculate one of three styles of quantities: global,
 per-atom, or local, which can be used by other commands or output as
 described below.  A global quantity is one or more system-wide values,
 e.g. the energy of a wall interacting with particles.  A per-atom
@@ -197,257 +84,202 @@ quantity is one or more values per atom, e.g. the displacement vector
 for each atom since time 0.  Per-atom values are set to 0.0 for atoms
 not in the specified fix group.  Local quantities are calculated by
 each processor based on the atoms it owns, but there may be zero or
-more per atoms.</p>
-<p>Note that a single fix may produces either global or per-atom or local
-quantities (or none at all), but never more than one of these.</p>
-<p>Global, per-atom, and local quantities each come in three kinds: a
+more per atoms.
+</P>
+<P>Note that a single fix may produces either global or per-atom or local
+quantities (or none at all), but never more than one of these.
+</P>
+<P>Global, per-atom, and local quantities each come in three kinds: a
 single scalar value, a vector of values, or a 2d array of values.  The
 doc page for each fix describes the style and kind of values it
 produces, e.g. a per-atom vector.  Some fixes produce more than one
-kind of a single style, e.g. a global scalar and a global vector.</p>
-<p>When a fix quantity is accessed, as in many of the output commands
+kind of a single style, e.g. a global scalar and a global vector.
+</P>
+<P>When a fix quantity is accessed, as in many of the output commands
 discussed below, it can be referenced via the following bracket
-notation, where ID is the ID of the fix:</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="21%" />
-<col width="79%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>f_ID</td>
-<td>entire scalar, vector, or array</td>
-</tr>
-<tr class="row-even"><td>f_ID[I]</td>
-<td>one element of vector, one column of array</td>
-</tr>
-<tr class="row-odd"><td>f_ID[I][J]</td>
-<td>one element of array</td>
-</tr>
-</tbody>
-</table>
-<p>In other words, using one bracket reduces the dimension of the
-quantity once (vector -&gt; scalar, array -&gt; vector).  Using two brackets
-reduces the dimension twice (array -&gt; scalar).  Thus a command that
+notation, where ID is the ID of the fix:
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >f_ID </TD><TD > entire scalar, vector, or array</TD></TR>
+<TR><TD >f_ID[I] </TD><TD > one element of vector, one column of array</TD></TR>
+<TR><TD >f_ID[I][J] </TD><TD > one element of array 
+</TD></TR></TABLE></DIV>
+
+<P>In other words, using one bracket reduces the dimension of the
+quantity once (vector -> scalar, array -> vector).  Using two brackets
+reduces the dimension twice (array -> scalar).  Thus a command that
 uses scalar fix values as input can also process elements of a vector
-or array.</p>
-<p>Note that commands and <a class="reference internal" href="variable.html"><em>variables</em></a> which use fix
+or array.
+</P>
+<P>Note that commands and <A HREF = "variable.html">variables</A> which use fix
 quantities typically do not allow for all kinds, e.g. a command may
 require a vector of values, not a scalar.  This means there is no
 ambiguity about referring to a fix quantity as f_ID even if it
 produces, for example, both a scalar and vector.  The doc pages for
-various commands explain the details.</p>
-<hr class="docutils" />
-<p>In LAMMPS, the values generated by a fix can be used in several ways:</p>
-<ul class="simple">
-<li>Global values can be output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> or <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command.
-Or the values can be referenced in a <a class="reference internal" href="variable.html"><em>variable equal</em></a> or
-<a class="reference internal" href="variable.html"><em>variable atom</em></a> command.</li>
-<li>Per-atom values can be output via the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command
-or the <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a> command.  Or they can be
-time-averaged via the <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a> command or
-reduced by the <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> command.  Or the
-per-atom values can be referenced in an <a class="reference internal" href="variable.html"><em>atom-style variable</em></a>.</li>
-<li>Local values can be reduced by the <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> command, or histogrammed by the <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a> command.</li>
-</ul>
-<p>See this <a class="reference internal" href="Section_howto.html#howto-15"><span>howto section</span></a> for a summary of
-various LAMMPS output options, many of which involve fixes.</p>
-<p>The results of fixes that calculate global quantities can be either
-&#8220;intensive&#8221; or &#8220;extensive&#8221; values.  Intensive means the value is
+various commands explain the details.
+</P>
+<HR>
+
+<P>In LAMMPS, the values generated by a fix can be used in several ways:
+</P>
+<UL><LI>Global values can be output via the <A HREF = "thermo_style.html">thermo_style
+custom</A> or <A HREF = "fix_ave_time.html">fix ave/time</A> command.
+Or the values can be referenced in a <A HREF = "variable.html">variable equal</A> or
+<A HREF = "variable.html">variable atom</A> command. 
+
+<LI>Per-atom values can be output via the <A HREF = "dump.html">dump custom</A> command
+or the <A HREF = "fix_ave_spatial.html">fix ave/spatial</A> command.  Or they can be
+time-averaged via the <A HREF = "fix_ave_atom.html">fix ave/atom</A> command or
+reduced by the <A HREF = "compute_reduce.html">compute reduce</A> command.  Or the
+per-atom values can be referenced in an <A HREF = "variable.html">atom-style
+variable</A>. 
+
+<LI>Local values can be reduced by the <A HREF = "compute_reduce.html">compute
+reduce</A> command, or histogrammed by the <A HREF = "fix_ave_histo.html">fix
+ave/histo</A> command. 
+</UL>
+<P>See this <A HREF = "Section_howto.html#howto_15">howto section</A> for a summary of
+various LAMMPS output options, many of which involve fixes.
+</P>
+<P>The results of fixes that calculate global quantities can be either
+"intensive" or "extensive" values.  Intensive means the value is
 independent of the number of atoms in the simulation,
 e.g. temperature.  Extensive means the value scales with the number of
 atoms in the simulation, e.g. total rotational kinetic energy.
-<a class="reference internal" href="thermo_style.html"><em>Thermodynamic output</em></a> will normalize extensive
+<A HREF = "thermo_style.html">Thermodynamic output</A> will normalize extensive
 values by the number of atoms in the system, depending on the
-&#8220;thermo_modify norm&#8221; setting.  It will not normalize intensive values.
+"thermo_modify norm" setting.  It will not normalize intensive values.
 If a fix value is accessed in another way, e.g. by a
-<a class="reference internal" href="variable.html"><em>variable</em></a>, you may want to know whether it is an
+<A HREF = "variable.html">variable</A>, you may want to know whether it is an
 intensive or extensive value.  See the doc page for individual fixes
-for further info.</p>
-<hr class="docutils" />
-<p>Each fix style has its own documentation page which describes its
+for further info.
+</P>
+<HR>
+
+<P>Each fix style has its own documentation page which describes its
 arguments and what it does, as listed below.  Here is an alphabetic
 list of fix styles available in LAMMPS.  They are also given in more
-compact form in the fix section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
-<p>There are also additional fix styles (not listed here) submitted by
+compact form in the fix section of <A HREF = "Section_commands.html#cmd_5">this
+page</A>.
+</P>
+<P>There are also additional fix styles (not listed here) submitted by
 users which are included in the LAMMPS distribution.  The list of
 these with links to the individual styles are given in the fix section
-of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
-<p>There are also additional accelerated fix styles (not listed here)
+of <A HREF = "Section_commands.html#cmd_5">this page</A>.
+</P>
+<P>There are also additional accelerated fix styles (not listed here)
 included in the LAMMPS distribution for faster performance on CPUs and
 GPUs.  The list of these with links to the individual styles are given
-in the fix section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
-<ul class="simple">
-<li><a class="reference internal" href="fix_adapt.html"><em>adapt</em></a> - change a simulation parameter over time</li>
-<li><a class="reference internal" href="fix_addforce.html"><em>addforce</em></a> - add a force to each atom</li>
-<li><a class="reference internal" href="fix_append_atoms.html"><em>append/atoms</em></a> - append atoms to a running simulation</li>
-<li><a class="reference internal" href="fix_aveforce.html"><em>aveforce</em></a> - add an averaged force to each atom</li>
-<li><a class="reference internal" href="fix_ave_atom.html"><em>ave/atom</em></a> - compute per-atom time-averaged quantities</li>
-<li><a class="reference internal" href="fix_ave_correlate.html"><em>ave/correlate</em></a> - compute/output time correlations</li>
-<li><a class="reference internal" href="fix_ave_histo.html"><em>ave/histo</em></a> - compute/output time-averaged histograms</li>
-<li><a class="reference internal" href="fix_ave_spatial.html"><em>ave/spatial</em></a> - compute/output time-averaged per-atom quantities by layer</li>
-<li><a class="reference internal" href="fix_ave_time.html"><em>ave/time</em></a> - compute/output global time-averaged quantities</li>
-<li><a class="reference internal" href="fix_balance.html"><em>balance</em></a> - perform dynamic load-balancing</li>
-<li><a class="reference internal" href="fix_bond_break.html"><em>bond/break</em></a> - break bonds on the fly</li>
-<li><a class="reference internal" href="fix_bond_create.html"><em>bond/create</em></a> - create bonds on the fly</li>
-<li><a class="reference internal" href="fix_bond_swap.html"><em>bond/swap</em></a> - Monte Carlo bond swapping</li>
-<li><a class="reference internal" href="fix_box_relax.html"><em>box/relax</em></a> - relax box size during energy minimization</li>
-<li><a class="reference internal" href="fix_deform.html"><em>deform</em></a> - change the simulation box size/shape</li>
-<li><a class="reference internal" href="fix_deposit.html"><em>deposit</em></a> - add new atoms above a surface</li>
-<li><a class="reference internal" href="fix_drag.html"><em>drag</em></a> - drag atoms towards a defined coordinate</li>
-<li><a class="reference internal" href="fix_dt_reset.html"><em>dt/reset</em></a> - reset the timestep based on velocity, forces</li>
-<li><a class="reference internal" href="fix_efield.html"><em>efield</em></a> - impose electric field on system</li>
-<li><a class="reference internal" href="fix_enforce2d.html"><em>enforce2d</em></a> - zero out z-dimension velocity and force</li>
-<li><a class="reference internal" href="fix_evaporate.html"><em>evaporate</em></a> - remove atoms from simulation periodically</li>
-<li><a class="reference internal" href="fix_external.html"><em>external</em></a> - callback to an external driver program</li>
-<li><a class="reference internal" href="fix_freeze.html"><em>freeze</em></a> - freeze atoms in a granular simulation</li>
-<li><a class="reference internal" href="fix_gcmc.html"><em>gcmc</em></a> - grand canonical insertions/deletions</li>
-<li><a class="reference internal" href="fix_gcmc.html"><em>gld</em></a> - generalized Langevin dynamics integrator</li>
-<li><a class="reference internal" href="fix_gravity.html"><em>gravity</em></a> - add gravity to atoms in a granular simulation</li>
-<li><a class="reference internal" href="fix_heat.html"><em>heat</em></a> - add/subtract momentum-conserving heat</li>
-<li><a class="reference internal" href="fix_indent.html"><em>indent</em></a> - impose force due to an indenter</li>
-<li><a class="reference internal" href="fix_langevin.html"><em>langevin</em></a> - Langevin temperature control</li>
-<li><a class="reference internal" href="fix_lineforce.html"><em>lineforce</em></a> - constrain atoms to move in a line</li>
-<li><a class="reference internal" href="fix_momentum.html"><em>momentum</em></a> - zero the linear and/or angular momentum of a group of atoms</li>
-<li><a class="reference internal" href="fix_move.html"><em>move</em></a> - move atoms in a prescribed fashion</li>
-<li><a class="reference internal" href="fix_msst.html"><em>msst</em></a> - multi-scale shock technique (MSST) integration</li>
-<li><a class="reference internal" href="fix_neb.html"><em>neb</em></a> - nudged elastic band (NEB) spring forces</li>
-<li><a class="reference internal" href="fix_nh.html"><em>nph</em></a> - constant NPH time integration via Nose/Hoover</li>
-<li><a class="reference internal" href="fix_nphug.html"><em>nphug</em></a> - constant-stress Hugoniostat integration</li>
-<li><a class="reference internal" href="fix_nph_asphere.html"><em>nph/asphere</em></a> - NPH for aspherical particles</li>
-<li><a class="reference internal" href="fix_nph_sphere.html"><em>nph/sphere</em></a> - NPH for spherical particles</li>
-<li><a class="reference internal" href="fix_nh.html"><em>npt</em></a> - constant NPT time integration via Nose/Hoover</li>
-<li><a class="reference internal" href="fix_npt_asphere.html"><em>npt/asphere</em></a> - NPT for aspherical particles</li>
-<li><a class="reference internal" href="fix_npt_sphere.html"><em>npt/sphere</em></a> - NPT for spherical particles</li>
-<li><a class="reference internal" href="fix_nve.html"><em>nve</em></a> - constant NVE time integration</li>
-<li><a class="reference internal" href="fix_nve_asphere.html"><em>nve/asphere</em></a> - NVE for aspherical particles</li>
-<li><a class="reference internal" href="fix_nve_asphere_noforce.html"><em>nve/asphere/noforce</em></a> - NVE for aspherical particles without forces&#8221;</li>
-<li><a class="reference internal" href="fix_nve_body.html"><em>nve/body</em></a> - NVE for body particles</li>
-<li><a class="reference internal" href="fix_nve_limit.html"><em>nve/limit</em></a> - NVE with limited step length</li>
-<li><a class="reference internal" href="fix_nve_line.html"><em>nve/line</em></a> - NVE for line segments</li>
-<li><a class="reference internal" href="fix_nve_noforce.html"><em>nve/noforce</em></a> - NVE without forces (v only)</li>
-<li><a class="reference internal" href="fix_nve_sphere.html"><em>nve/sphere</em></a> - NVE for spherical particles</li>
-<li><a class="reference internal" href="fix_nve_tri.html"><em>nve/tri</em></a> - NVE for triangles</li>
-<li><a class="reference internal" href="fix_nh.html"><em>nvt</em></a> - constant NVT time integration via Nose/Hoover</li>
-<li><a class="reference internal" href="fix_nvt_asphere.html"><em>nvt/asphere</em></a> - NVT for aspherical particles</li>
-<li><a class="reference internal" href="fix_nvt_sllod.html"><em>nvt/sllod</em></a> - NVT for NEMD with SLLOD equations</li>
-<li><a class="reference internal" href="fix_nvt_sphere.html"><em>nvt/sphere</em></a> - NVT for spherical particles</li>
-<li><a class="reference internal" href="fix_orient_fcc.html"><em>orient/fcc</em></a> - add grain boundary migration force</li>
-<li><a class="reference internal" href="fix_planeforce.html"><em>planeforce</em></a> - constrain atoms to move in a plane</li>
-<li><a class="reference internal" href="fix_poems.html"><em>poems</em></a> - constrain clusters of atoms to move   as coupled rigid bodies</li>
-<li><a class="reference internal" href="fix_pour.html"><em>pour</em></a> - pour new atoms/molecules into a granular simulation domain</li>
-<li><a class="reference internal" href="fix_press_berendsen.html"><em>press/berendsen</em></a> - pressure control by      Berendsen barostat</li>
-<li><a class="reference internal" href="fix_print.html"><em>print</em></a> - print text and variables during a simulation</li>
-<li><a class="reference internal" href="fix_property_atom.html"><em>property/atom</em></a> - add customized per-atom values</li>
-<li><a class="reference internal" href="fix_qeq_comb.html"><em>qeq/comb</em></a> - charge equilibration for COMB potential <a class="reference internal" href="fix_qeq.html"><em>qeq/dynamic</em></a> - charge equilibration via dynamic method <a class="reference internal" href="fix_qeq.html"><em>qeq/point</em></a> - charge equilibration via point method <a class="reference internal" href="fix_qeq.html"><em>qeq/shielded</em></a> - charge equilibration via shielded method <a class="reference internal" href="fix_qeq.html"><em>qeq/slater</em></a> - charge equilibration via Slater method <a class="reference internal" href="fix_reax_bonds.html"><em>reax/bonds</em></a> - write out ReaxFF bond information <a class="reference internal" href="fix_recenter.html"><em>recenter</em></a> - constrain the center-of-mass position   of a group of atoms</li>
-<li><a class="reference internal" href="fix_restrain.html"><em>restrain</em></a> - constrain a bond, angle, dihedral</li>
-<li><a class="reference internal" href="fix_rigid.html"><em>rigid</em></a> - constrain one or more clusters of atoms to      move as a rigid body with NVE integration</li>
-<li><a class="reference internal" href="fix_rigid.html"><em>rigid/nph</em></a> - constrain one or more clusters of atoms to      move as a rigid body with NPH integration</li>
-<li><a class="reference internal" href="fix_rigid.html"><em>rigid/npt</em></a> - constrain one or more clusters of atoms to      move as a rigid body with NPT integration</li>
-<li><a class="reference internal" href="fix_rigid.html"><em>rigid/nve</em></a> - constrain one or more clusters of atoms to      move as a rigid body with alternate NVE integration</li>
-<li><a class="reference internal" href="fix_rigid.html"><em>rigid/nvt</em></a> - constrain one or more clusters of atoms to      move as a rigid body with NVT integration</li>
-<li><a class="reference internal" href="fix_rigid.html"><em>rigid/small</em></a> - constrain many small clusters of atoms to      move as a rigid body with NVE integration</li>
-<li><a class="reference internal" href="fix_setforce.html"><em>setforce</em></a> - set the force on each atom</li>
-<li><a class="reference internal" href="fix_shake.html"><em>shake</em></a> - SHAKE constraints on bonds and/or angles</li>
-<li><a class="reference internal" href="fix_spring.html"><em>spring</em></a> - apply harmonic spring force to group of atoms</li>
-<li><a class="reference internal" href="fix_spring_rg.html"><em>spring/rg</em></a> - spring on radius of gyration of      group of atoms</li>
-<li><a class="reference internal" href="fix_spring_self.html"><em>spring/self</em></a> - spring from each atom to its origin</li>
-<li><a class="reference internal" href="fix_srd.html"><em>srd</em></a> - stochastic rotation dynamics (SRD)</li>
-<li><a class="reference internal" href="fix_store_force.html"><em>store/force</em></a> - store force on each atom</li>
-<li><a class="reference internal" href="fix_store_state.html"><em>store/state</em></a> - store attributes for each atom</li>
-<li><a class="reference internal" href="fix_temp_berendsen.html"><em>temp/berendsen</em></a> - temperature control by      Berendsen thermostat</li>
-<li><a class="reference internal" href="fix_temp_rescale.html"><em>temp/rescale</em></a> - temperature control by      velocity rescaling</li>
-<li><a class="reference internal" href="fix_thermal_conductivity.html"><em>thermal/conductivity</em></a> - Muller-Plathe kinetic energy exchange for      thermal conductivity calculation</li>
-<li><a class="reference internal" href="fix_tmd.html"><em>tmd</em></a> - guide a group of atoms to a new configuration</li>
-<li><a class="reference internal" href="fix_ttm.html"><em>ttm</em></a> - two-temperature model for electronic/atomic coupling</li>
-<li><a class="reference internal" href="fix_tune_kspace.html"><em>tune/kspace</em></a> - auto-tune KSpace parameters</li>
-<li><a class="reference internal" href="fix_vector.html"><em>vector</em></a> - accumulate a global vector every N timesteps</li>
-<li><a class="reference internal" href="fix_viscosity.html"><em>viscosity</em></a> - Muller-Plathe momentum exchange for      viscosity calculation</li>
-<li><a class="reference internal" href="fix_viscous.html"><em>viscous</em></a> - viscous damping for granular simulations</li>
-<li><a class="reference internal" href="fix_wall.html"><em>wall/colloid</em></a> - Lennard-Jones wall interacting with finite-size particles</li>
-<li><a class="reference internal" href="fix_wall_gran.html"><em>wall/gran</em></a> - frictional wall(s) for granular simulations</li>
-<li><a class="reference internal" href="fix_wall.html"><em>wall/harmonic</em></a> - harmonic spring wall</li>
-<li><a class="reference internal" href="fix_wall.html"><em>wall/lj1043</em></a> - Lennard-Jones 10-4-3 wall</li>
-<li><a class="reference internal" href="fix_wall.html"><em>wall/lj126</em></a> - Lennard-Jones 12-6 wall</li>
-<li><a class="reference internal" href="fix_wall.html"><em>wall/lj93</em></a> - Lennard-Jones 9-3 wall</li>
-<li><a class="reference internal" href="fix_wall_piston.html"><em>wall/piston</em></a> - moving reflective piston wall</li>
-<li><a class="reference internal" href="fix_wall_reflect.html"><em>wall/reflect</em></a> - reflecting wall(s)</li>
-<li><a class="reference internal" href="fix_wall_region.html"><em>wall/region</em></a> - use region surface as wall</li>
-<li><a class="reference internal" href="fix_wall_srd.html"><em>wall/srd</em></a> - slip/no-slip wall for SRD particles</li>
-</ul>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>Some fix styles are part of specific packages.  They are only enabled
-if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.
-The doc pages for individual fixes tell if it is part of a package.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="unfix.html"><em>unfix</em></a>, <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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\ No newline at end of file
+in the fix section of <A HREF = "Section_commands.html#cmd_5">this page</A>.
+</P>
+<UL><LI><A HREF = "fix_adapt.html">adapt</A> - change a simulation parameter over time
+<LI><A HREF = "fix_addforce.html">addforce</A> - add a force to each atom
+<LI><A HREF = "fix_append_atoms.html">append/atoms</A> - append atoms to a running simulation
+<LI><A HREF = "fix_aveforce.html">aveforce</A> - add an averaged force to each atom
+<LI><A HREF = "fix_ave_atom.html">ave/atom</A> - compute per-atom time-averaged quantities
+<LI><A HREF = "fix_ave_correlate.html">ave/correlate</A> - compute/output time correlations
+<LI><A HREF = "fix_ave_histo.html">ave/histo</A> - compute/output time-averaged histograms
+<LI><A HREF = "fix_ave_spatial.html">ave/spatial</A> - compute/output time-averaged per-atom quantities by layer
+<LI><A HREF = "fix_ave_time.html">ave/time</A> - compute/output global time-averaged quantities
+<LI><A HREF = "fix_balance.html">balance</A> - perform dynamic load-balancing
+<LI><A HREF = "fix_bond_break.html">bond/break</A> - break bonds on the fly
+<LI><A HREF = "fix_bond_create.html">bond/create</A> - create bonds on the fly
+<LI><A HREF = "fix_bond_swap.html">bond/swap</A> - Monte Carlo bond swapping
+<LI><A HREF = "fix_box_relax.html">box/relax</A> - relax box size during energy minimization
+<LI><A HREF = "fix_deform.html">deform</A> - change the simulation box size/shape
+<LI><A HREF = "fix_deposit.html">deposit</A> - add new atoms above a surface
+<LI><A HREF = "fix_drag.html">drag</A> - drag atoms towards a defined coordinate
+<LI><A HREF = "fix_dt_reset.html">dt/reset</A> - reset the timestep based on velocity, forces
+<LI><A HREF = "fix_efield.html">efield</A> - impose electric field on system
+<LI><A HREF = "fix_enforce2d.html">enforce2d</A> - zero out z-dimension velocity and force
+<LI><A HREF = "fix_evaporate.html">evaporate</A> - remove atoms from simulation periodically
+<LI><A HREF = "fix_external.html">external</A> - callback to an external driver program
+<LI><A HREF = "fix_freeze.html">freeze</A> - freeze atoms in a granular simulation
+<LI><A HREF = "fix_gcmc.html">gcmc</A> - grand canonical insertions/deletions
+<LI><A HREF = "fix_gcmc.html">gld</A> - generalized Langevin dynamics integrator
+<LI><A HREF = "fix_gravity.html">gravity</A> - add gravity to atoms in a granular simulation
+<LI><A HREF = "fix_heat.html">heat</A> - add/subtract momentum-conserving heat
+<LI><A HREF = "fix_indent.html">indent</A> - impose force due to an indenter
+<LI><A HREF = "fix_langevin.html">langevin</A> - Langevin temperature control
+<LI><A HREF = "fix_lineforce.html">lineforce</A> - constrain atoms to move in a line
+<LI><A HREF = "fix_momentum.html">momentum</A> - zero the linear and/or angular momentum of a group of atoms
+<LI><A HREF = "fix_move.html">move</A> - move atoms in a prescribed fashion
+<LI><A HREF = "fix_msst.html">msst</A> - multi-scale shock technique (MSST) integration
+<LI><A HREF = "fix_neb.html">neb</A> - nudged elastic band (NEB) spring forces
+<LI><A HREF = "fix_nh.html">nph</A> - constant NPH time integration via Nose/Hoover
+<LI><A HREF = "fix_nphug.html">nphug</A> - constant-stress Hugoniostat integration
+<LI><A HREF = "fix_nph_asphere.html">nph/asphere</A> - NPH for aspherical particles
+<LI><A HREF = "fix_nph_sphere.html">nph/sphere</A> - NPH for spherical particles
+<LI><A HREF = "fix_nh.html">npt</A> - constant NPT time integration via Nose/Hoover
+<LI><A HREF = "fix_npt_asphere.html">npt/asphere</A> - NPT for aspherical particles
+<LI><A HREF = "fix_npt_sphere.html">npt/sphere</A> - NPT for spherical particles
+<LI><A HREF = "fix_nve.html">nve</A> - constant NVE time integration
+<LI><A HREF = "fix_nve_asphere.html">nve/asphere</A> - NVE for aspherical particles
+<LI><A HREF = "fix_nve_asphere_noforce.html">nve/asphere/noforce</A> - NVE for aspherical particles without forces"
+<LI><A HREF = "fix_nve_body.html">nve/body</A> - NVE for body particles
+<LI><A HREF = "fix_nve_limit.html">nve/limit</A> - NVE with limited step length
+<LI><A HREF = "fix_nve_line.html">nve/line</A> - NVE for line segments
+<LI><A HREF = "fix_nve_noforce.html">nve/noforce</A> - NVE without forces (v only)
+<LI><A HREF = "fix_nve_sphere.html">nve/sphere</A> - NVE for spherical particles
+<LI><A HREF = "fix_nve_tri.html">nve/tri</A> - NVE for triangles
+<LI><A HREF = "fix_nh.html">nvt</A> - constant NVT time integration via Nose/Hoover
+<LI><A HREF = "fix_nvt_asphere.html">nvt/asphere</A> - NVT for aspherical particles
+<LI><A HREF = "fix_nvt_sllod.html">nvt/sllod</A> - NVT for NEMD with SLLOD equations
+<LI><A HREF = "fix_nvt_sphere.html">nvt/sphere</A> - NVT for spherical particles
+<LI><A HREF = "fix_orient_fcc.html">orient/fcc</A> - add grain boundary migration force
+<LI><A HREF = "fix_planeforce.html">planeforce</A> - constrain atoms to move in a plane
+<LI><A HREF = "fix_poems.html">poems</A> - constrain clusters of atoms to move   as coupled rigid bodies
+<LI><A HREF = "fix_pour.html">pour</A> - pour new atoms/molecules into a granular simulation domain
+<LI><A HREF = "fix_press_berendsen.html">press/berendsen</A> - pressure control by      Berendsen barostat
+<LI><A HREF = "fix_print.html">print</A> - print text and variables during a simulation
+<LI><A HREF = "fix_property_atom.html">property/atom</A> - add customized per-atom values
+<LI><A HREF = "fix_qeq_comb.html">qeq/comb</A> - charge equilibration for COMB potential <A HREF = "fix_qeq.html">qeq/dynamic</A> - charge equilibration via dynamic method <A HREF = "fix_qeq.html">qeq/point</A> - charge equilibration via point method <A HREF = "fix_qeq.html">qeq/shielded</A> - charge equilibration via shielded method <A HREF = "fix_qeq.html">qeq/slater</A> - charge equilibration via Slater method <A HREF = "fix_reax_bonds.html">reax/bonds</A> - write out ReaxFF bond information <A HREF = "fix_recenter.html">recenter</A> - constrain the center-of-mass position   of a group of atoms
+<LI><A HREF = "fix_restrain.html">restrain</A> - constrain a bond, angle, dihedral
+<LI><A HREF = "fix_rigid.html">rigid</A> - constrain one or more clusters of atoms to      move as a rigid body with NVE integration
+<LI><A HREF = "fix_rigid.html">rigid/nph</A> - constrain one or more clusters of atoms to      move as a rigid body with NPH integration
+<LI><A HREF = "fix_rigid.html">rigid/npt</A> - constrain one or more clusters of atoms to      move as a rigid body with NPT integration
+<LI><A HREF = "fix_rigid.html">rigid/nve</A> - constrain one or more clusters of atoms to      move as a rigid body with alternate NVE integration
+<LI><A HREF = "fix_rigid.html">rigid/nvt</A> - constrain one or more clusters of atoms to      move as a rigid body with NVT integration
+<LI><A HREF = "fix_rigid.html">rigid/small</A> - constrain many small clusters of atoms to      move as a rigid body with NVE integration
+<LI><A HREF = "fix_setforce.html">setforce</A> - set the force on each atom
+<LI><A HREF = "fix_shake.html">shake</A> - SHAKE constraints on bonds and/or angles
+<LI><A HREF = "fix_spring.html">spring</A> - apply harmonic spring force to group of atoms
+<LI><A HREF = "fix_spring_rg.html">spring/rg</A> - spring on radius of gyration of      group of atoms
+<LI><A HREF = "fix_spring_self.html">spring/self</A> - spring from each atom to its origin
+<LI><A HREF = "fix_srd.html">srd</A> - stochastic rotation dynamics (SRD)
+<LI><A HREF = "fix_store_force.html">store/force</A> - store force on each atom
+<LI><A HREF = "fix_store_state.html">store/state</A> - store attributes for each atom
+<LI><A HREF = "fix_temp_berendsen.html">temp/berendsen</A> - temperature control by      Berendsen thermostat
+<LI><A HREF = "fix_temp_rescale.html">temp/rescale</A> - temperature control by      velocity rescaling
+<LI><A HREF = "fix_thermal_conductivity.html">thermal/conductivity</A> - Muller-Plathe kinetic energy exchange for      thermal conductivity calculation
+<LI><A HREF = "fix_tmd.html">tmd</A> - guide a group of atoms to a new configuration
+<LI><A HREF = "fix_ttm.html">ttm</A> - two-temperature model for electronic/atomic coupling
+<LI><A HREF = "fix_tune_kspace.html">tune/kspace</A> - auto-tune KSpace parameters
+<LI><A HREF = "fix_vector.html">vector</A> - accumulate a global vector every N timesteps
+<LI><A HREF = "fix_viscosity.html">viscosity</A> - Muller-Plathe momentum exchange for      viscosity calculation
+<LI><A HREF = "fix_viscous.html">viscous</A> - viscous damping for granular simulations
+<LI><A HREF = "fix_wall.html">wall/colloid</A> - Lennard-Jones wall interacting with finite-size particles
+<LI><A HREF = "fix_wall_gran.html">wall/gran</A> - frictional wall(s) for granular simulations
+<LI><A HREF = "fix_wall.html">wall/harmonic</A> - harmonic spring wall
+<LI><A HREF = "fix_wall.html">wall/lj1043</A> - Lennard-Jones 10-4-3 wall
+<LI><A HREF = "fix_wall.html">wall/lj126</A> - Lennard-Jones 12-6 wall
+<LI><A HREF = "fix_wall.html">wall/lj93</A> - Lennard-Jones 9-3 wall
+<LI><A HREF = "fix_wall_piston.html">wall/piston</A> - moving reflective piston wall
+<LI><A HREF = "fix_wall_reflect.html">wall/reflect</A> - reflecting wall(s)
+<LI><A HREF = "fix_wall_region.html">wall/region</A> - use region surface as wall
+<LI><A HREF = "fix_wall_srd.html">wall/srd</A> - slip/no-slip wall for SRD particles 
+</UL>
+<P><B>Restrictions:</B>
+</P>
+<P>Some fix styles are part of specific packages.  They are only enabled
+if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+The doc pages for individual fixes tell if it is part of a package.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "unfix.html">unfix</A>, <A HREF = "fix_modify.html">fix_modify</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_adapt.html b/doc/fix_adapt.html
index b0556743b0..51ad3ce48f 100644
--- a/doc/fix_adapt.html
+++ b/doc/fix_adapt.html
@@ -1,462 +1,263 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="fix-adapt-command">
-<span id="index-0"></span><h1>fix adapt command<a class="headerlink" href="#fix-adapt-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID adapt N attribute args ... keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>adapt = style name of this fix command</li>
-<li>N = adapt simulation settings every this many timesteps</li>
-<li>one or more attribute/arg pairs may be appended</li>
-<li>attribute = <em>pair</em> or <em>kspace</em> or <em>atom</em></li>
-</ul>
-<pre class="literal-block">
-<em>pair</em> args = pstyle pparam I J v_name
+
+
+<HR>
+
+<H3>fix adapt command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID adapt N attribute args ... keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>adapt = style name of this fix command 
+
+<LI>N = adapt simulation settings every this many timesteps 
+
+<LI>one or more attribute/arg pairs may be appended 
+
+<LI>attribute = <I>pair</I> or <I>kspace</I> or <I>atom</I> 
+
+<PRE>  <I>pair</I> args = pstyle pparam I J v_name
     pstyle = pair style name, e.g. lj/cut
     pparam = parameter to adapt over time
     I,J = type pair(s) to set parameter for
     v_name = variable with name that calculates value of pparam
-  <em>kspace</em> arg = v_name
+  <I>kspace</I> arg = v_name
     v_name = variable with name that calculates scale factor on K-space terms
-  <em>atom</em> args = aparam v_name
+  <I>atom</I> args = aparam v_name
     aparam = parameter to adapt over time
-    v_name = variable with name that calculates value of aparam
-</pre>
-<ul class="simple">
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>scale</em> or <em>reset</em></li>
-</ul>
-<pre class="literal-block">
-<em>scale</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = the variable value is the new setting
-    <em>yes</em> = the variable value multiplies the original setting
-  <em>reset</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = values will remain altered at the end of a run
-    <em>yes</em> = reset altered values to their original values at the end of a run
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all adapt 1 pair soft a 1 1 v_prefactor
+    v_name = variable with name that calculates value of aparam 
+</PRE>
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>scale</I> or <I>reset</I> 
+
+<PRE>  <I>scale</I> value = <I>no</I> or <I>yes</I>
+    <I>no</I> = the variable value is the new setting
+    <I>yes</I> = the variable value multiplies the original setting
+  <I>reset</I> value = <I>no</I> or <I>yes</I>
+    <I>no</I> = values will remain altered at the end of a run
+    <I>yes</I> = reset altered values to their original values at the end of a run 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all adapt 1 pair soft a 1 1 v_prefactor
 fix 1 all adapt 1 pair soft a 2* 3 v_prefactor
 fix 1 all adapt 1 pair lj/cut epsilon * * v_scale1 coul/cut scale 3 3 v_scale2 scale yes reset yes
-fix 1 all adapt 10 atom diameter v_size
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Change or adapt one or more specific simulation attributes or settings
+fix 1 all adapt 10 atom diameter v_size 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Change or adapt one or more specific simulation attributes or settings
 over time as a simulation runs.  Pair potential and K-space and atom
 attributes which can be varied by this fix are discussed below.  Many
 other fixes can also be used to time-vary simulation parameters,
-e.g. the &#8220;fix deform&#8221; command will change the simulation box
-size/shape and the &#8220;fix move&#8221; command will change atom positions and
+e.g. the "fix deform" command will change the simulation box
+size/shape and the "fix move" command will change atom positions and
 velocities in a prescribed manner.  Also note that many commands allow
 variables as arguments for specific parameters, if described in that
 manner on their doc pages.  An equal-style variable can calculate a
 time-dependent quantity, so this is another way to vary a simulation
-parameter over time.</p>
-<p>If <em>N</em> is specified as 0, the specified attributes are only changed
+parameter over time.
+</P>
+<P>If <I>N</I> is specified as 0, the specified attributes are only changed
 once, before the simulation begins.  This is all that is needed if the
-associated variables are not time-dependent.  If <em>N</em> &gt; 0, then changes
-are made every <em>N</em> steps during the simulation, presumably with a
-variable that is time-dependent.</p>
-<p>Depending on the value of the <em>reset</em> keyword, attributes changed by
+associated variables are not time-dependent.  If <I>N</I> > 0, then changes
+are made every <I>N</I> steps during the simulation, presumably with a
+variable that is time-dependent.
+</P>
+<P>Depending on the value of the <I>reset</I> keyword, attributes changed by
 this fix will or will not be reset back to their original values at
-the end of a simulation.  Even if <em>reset</em> is specified as <em>yes</em>, a
+the end of a simulation.  Even if <I>reset</I> is specified as <I>yes</I>, a
 restart file written during a simulation will contain the modified
-settings.</p>
-<p>If the <em>scale</em> keyword is set to <em>no</em>, then the value the parameter is
-set to will be whatever the variable generates.  If the <em>scale</em>
-keyword is set to <em>yes</em>, then the value of the altered parameter will
+settings.
+</P>
+<P>If the <I>scale</I> keyword is set to <I>no</I>, then the value the parameter is
+set to will be whatever the variable generates.  If the <I>scale</I>
+keyword is set to <I>yes</I>, then the value of the altered parameter will
 be the initial value of that parameter multiplied by whatever the
-variable generates.  I.e. the variable is now a &#8220;scale factor&#8221; applied
-in (presumably) a time-varying fashion to the parameter.</p>
-<p>Note that whether scale is <em>no</em> or <em>yes</em>, internally, the parameters
+variable generates.  I.e. the variable is now a "scale factor" applied
+in (presumably) a time-varying fashion to the parameter.
+</P>
+<P>Note that whether scale is <I>no</I> or <I>yes</I>, internally, the parameters
 themselves are actually altered by this fix.  Make sure you use the
-<em>reset yes</em> option if you want the parameters to be restored to their
-initial values after the run.</p>
-<hr class="docutils" />
-<p>The <em>pair</em> keyword enables various parameters of potentials defined by
-the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> command to be changed, if the pair
-style supports it.  Note that the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> and
-<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> commands must be used in the usual manner
+<I>reset yes</I> option if you want the parameters to be restored to their
+initial values after the run.
+</P>
+<HR>
+
+<P>The <I>pair</I> keyword enables various parameters of potentials defined by
+the <A HREF = "pair_style.html">pair_style</A> command to be changed, if the pair
+style supports it.  Note that the <A HREF = "pair_style.html">pair_style</A> and
+<A HREF = "pair_coeff.html">pair_coeff</A> commands must be used in the usual manner
 to specify these parameters initially; the fix adapt command simply
-overrides the parameters.</p>
-<p>The <em>pstyle</em> argument is the name of the pair style.  If <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid or hybrid/overlay</em></a> is used, <em>pstyle</em> should be
-a sub-style name.  For example, <em>pstyle</em> could be specified as &#8220;soft&#8221;
-or &#8220;lubricate&#8221;.  The <em>pparam</em> argument is the name of the parameter to
+overrides the parameters.
+</P>
+<P>The <I>pstyle</I> argument is the name of the pair style.  If <A HREF = "pair_hybrid.html">pair_style
+hybrid or hybrid/overlay</A> is used, <I>pstyle</I> should be
+a sub-style name.  For example, <I>pstyle</I> could be specified as "soft"
+or "lubricate".  The <I>pparam</I> argument is the name of the parameter to
 change.  This is the current list of pair styles and parameters that
 can be varied by this fix.  See the doc pages for individual pair
-styles and their energy formulas for the meaning of these parameters:</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="51%" />
-<col width="31%" />
-<col width="18%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td><a class="reference internal" href="pair_born.html"><em>born</em></a></td>
-<td>a,b,c</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_buck.html"><em>buck</em></a></td>
-<td>a,c</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_coul.html"><em>coul/cut</em></a></td>
-<td>scale</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_coul.html"><em>coul/debye</em></a></td>
-<td>scale</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_coul.html"><em>coul/long</em></a></td>
-<td>scale</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_lj.html"><em>lj/cut</em></a></td>
-<td>epsilon,sigma</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_lj_expand.html"><em>lj/expand</em></a></td>
-<td>epsilon,sigma,delta</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_lubricate.html"><em>lubricate</em></a></td>
-<td>mu</td>
-<td>global</td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_gauss.html"><em>gauss</em></a></td>
-<td>a</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_morse.html"><em>morse</em></a></td>
-<td>d0,r0,alpha</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_soft.html"><em>soft</em></a></td>
-<td>a</td>
-<td>type pairs</td>
-</tr>
-</tbody>
-</table>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">It is easy to add new potentials and their parameters
+styles and their energy formulas for the meaning of these parameters:
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD ><A HREF = "pair_born.html">born</A></TD><TD > a,b,c</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_buck.html">buck</A></TD><TD > a,c</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_coul.html">coul/cut</A></TD><TD > scale</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_coul.html">coul/debye</A></TD><TD > scale</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_coul.html">coul/long</A></TD><TD > scale</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_lj.html">lj/cut</A></TD><TD > epsilon,sigma</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_lj_expand.html">lj/expand</A></TD><TD > epsilon,sigma,delta</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_lubricate.html">lubricate</A></TD><TD > mu</TD><TD > global</TD></TR>
+<TR><TD ><A HREF = "pair_gauss.html">gauss</A></TD><TD > a</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_morse.html">morse</A></TD><TD > d0,r0,alpha</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_soft.html">soft</A></TD><TD > a</TD><TD > type pairs 
+</TD></TR></TABLE></DIV>
+
+<P>IMPORTANT NOTE: It is easy to add new potentials and their parameters
 to this list.  All it typically takes is adding an extract() method to
-the pair_*.cpp file associated with the potential.</p>
-</div>
-<p>Some parameters are global settings for the pair style, e.g. the
-viscosity setting &#8220;mu&#8221; for <a class="reference internal" href="pair_lubricate.html"><em>pair_style lubricate</em></a>.
+the pair_*.cpp file associated with the potential.
+</P>
+<P>Some parameters are global settings for the pair style, e.g. the
+viscosity setting "mu" for <A HREF = "pair_lubricate.html">pair_style lubricate</A>.
 Other parameters apply to atom type pairs within the pair style,
-e.g. the prefactor &#8220;a&#8221; for <a class="reference internal" href="pair_soft.html"><em>pair_style soft</em></a>.</p>
-<p>Note that for many of the potentials, the parameter that can be varied
+e.g. the prefactor "a" for <A HREF = "pair_soft.html">pair_style soft</A>.
+</P>
+<P>Note that for many of the potentials, the parameter that can be varied
 is effectively a prefactor on the entire energy expression for the
-potential, e.g. the lj/cut epsilon.  The parameters listed as &#8220;scale&#8221;
+potential, e.g. the lj/cut epsilon.  The parameters listed as "scale"
 are exactly that, since the energy expression for the
-<a class="reference internal" href="pair_coul.html"><em>coul/cut</em></a> potential (for example) has no labeled
+<A HREF = "pair_coul.html">coul/cut</A> potential (for example) has no labeled
 prefactor in its formula.  To apply an effective prefactor to some
 potentials, multiple parameters need to be altered.  For example, the
-<a class="reference internal" href="pair_buck.html"><em>Buckingham potential</em></a> needs both the A and C terms
+<A HREF = "pair_buck.html">Buckingham potential</A> needs both the A and C terms
 altered together.  To scale the Buckingham potential, you should thus
-list the pair style twice, once for A and once for C.</p>
-<p>If a type pair parameter is specified, the <em>I</em> and <em>J</em> settings should
+list the pair style twice, once for A and once for C.
+</P>
+<P>If a type pair parameter is specified, the <I>I</I> and <I>J</I> settings should
 be specified to indicate which type pairs to apply it to.  If a global
-parameter is specified, the <em>I</em> and <em>J</em> settings still need to be
-specified, but are ignored.</p>
-<p>Similar to the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff command</em></a>, I and J can be
+parameter is specified, the <I>I</I> and <I>J</I> settings still need to be
+specified, but are ignored.
+</P>
+<P>Similar to the <A HREF = "pair_coeff.html">pair_coeff command</A>, I and J can be
 specified in one of two ways.  Explicit numeric values can be used for
-each, as in the 1st example above.  I &lt;= J is required.  LAMMPS sets
-the coefficients for the symmetric J,I interaction to the same values.</p>
-<p>A wild-card asterisk can be used in place of or in conjunction with
+each, as in the 1st example above.  I <= J is required.  LAMMPS sets
+the coefficients for the symmetric J,I interaction to the same values.
+</P>
+<P>A wild-card asterisk can be used in place of or in conjunction with
 the I,J arguments to set the coefficients for multiple pairs of atom
-types.  This takes the form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N = the
+types.  This takes the form "*" or "*n" or "n*" or "m*n".  If N = the
 number of atom types, then an asterisk with no numeric values means
 all types from 1 to N.  A leading asterisk means all types from 1 to n
 (inclusive).  A trailing asterisk means all types from n to N
 (inclusive).  A middle asterisk means all types from m to n
-(inclusive).  Note that only type pairs with I &lt;= J are considered; if
-asterisks imply type pairs where J &lt; I, they are ignored.</p>
-<p>IMPROTANT NOTE: If <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid or hybrid/overlay</em></a> is being used, then the <em>pstyle</em> will
+(inclusive).  Note that only type pairs with I <= J are considered; if
+asterisks imply type pairs where J < I, they are ignored.
+</P>
+<P>IMPROTANT NOTE: If <A HREF = "pair_hybrid.html">pair_style hybrid or
+hybrid/overlay</A> is being used, then the <I>pstyle</I> will
 be a sub-style name.  You must specify I,J arguments that correspond
-to type pair values defined (via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>
-command) for that sub-style.</p>
-<p>The <em>v_name</em> argument for keyword <em>pair</em> is the name of an
-<a class="reference internal" href="variable.html"><em>equal-style variable</em></a> which will be evaluated each time
+to type pair values defined (via the <A HREF = "pair_coeff.html">pair_coeff</A>
+command) for that sub-style.
+</P>
+<P>The <I>v_name</I> argument for keyword <I>pair</I> is the name of an
+<A HREF = "variable.html">equal-style variable</A> which will be evaluated each time
 this fix is invoked to set the parameter to a new value.  It should be
 specified as v_name, where name is the variable name.  Equal-style
 variables can specify formulas with various mathematical functions,
-and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command keywords for the
+and include <A HREF = "thermo_style.html">thermo_style</A> command keywords for the
 simulation box parameters and timestep and elapsed time.  Thus it is
 easy to specify parameters that change as a function of time or span
 consecutive runs in a continuous fashion.  For the latter, see the
-<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command and the
-<em>elaplong</em> keyword of <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> for
-details.</p>
-<p>For example, these commands would change the prefactor coefficient of
-the <a class="reference internal" href="pair_soft.html"><em>pair_style soft</em></a> potential from 10.0 to 30.0 in a
-linear fashion over the course of a simulation:</p>
-<div class="highlight-python"><div class="highlight"><pre>variable prefactor equal ramp(10,30)
-fix 1 all adapt 1 pair soft a * * v_prefactor
-</pre></div>
-</div>
-<hr class="docutils" />
-<p>The <em>kspace</em> keyword used the specified variable as a scale factor on
+<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command and the
+<I>elaplong</I> keyword of <A HREF = "thermo_style.html">thermo_style custom</A> for
+details.
+</P>
+<P>For example, these commands would change the prefactor coefficient of
+the <A HREF = "pair_soft.html">pair_style soft</A> potential from 10.0 to 30.0 in a
+linear fashion over the course of a simulation:
+</P>
+<PRE>variable prefactor equal ramp(10,30)
+fix 1 all adapt 1 pair soft a * * v_prefactor 
+</PRE>
+<HR>
+
+<P>The <I>kspace</I> keyword used the specified variable as a scale factor on
 the energy, forces, virial calculated by whatever K-Space solver is
-defined by the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command.  If the
-variable has a value of 1.0, then the solver is unaltered.</p>
-<p>The <em>kspace</em> keyword works this way whether the <em>scale</em> keyword
-is set to <em>no</em> or <em>yes</em>.</p>
-<hr class="docutils" />
-<p>The <em>atom</em> keyword enables various atom properties to be changed.  The
-<em>aparam</em> argument is the name of the parameter to change.  This is the
-current list of atom parameters that can be varied by this fix:</p>
-<ul class="simple">
-<li>charge = charge on particle</li>
-<li>diameter = diameter of particle</li>
-</ul>
-<p>The <em>v_name</em> argument of the <em>atom</em> keyword is the name of an
-<a class="reference internal" href="variable.html"><em>equal-style variable</em></a> which will be evaluated each time
+defined by the <A HREF = "kspace_style.html">kspace_style</A> command.  If the
+variable has a value of 1.0, then the solver is unaltered.
+</P>
+<P>The <I>kspace</I> keyword works this way whether the <I>scale</I> keyword
+is set to <I>no</I> or <I>yes</I>.
+</P>
+<HR>
+
+<P>The <I>atom</I> keyword enables various atom properties to be changed.  The
+<I>aparam</I> argument is the name of the parameter to change.  This is the
+current list of atom parameters that can be varied by this fix:
+</P>
+<UL><LI>charge = charge on particle
+<LI>diameter = diameter of particle 
+</UL>
+<P>The <I>v_name</I> argument of the <I>atom</I> keyword is the name of an
+<A HREF = "variable.html">equal-style variable</A> which will be evaluated each time
 this fix is invoked to set the parameter to a new value.  It should be
 specified as v_name, where name is the variable name.  See the
 discussion above describing the formulas associated with equal-style
 variables.  The new value is assigned to the corresponding attribute
-for all atoms in the fix group.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The <em>atom</em> keyword works this way whether the <em>scale</em>
-keyword is set to <em>no</em> or <em>yes</em>.  I.e. the use of scale yes is not yet
-supported by the <em>atom</em> keyword.</p>
-</div>
-<p>If the atom parameter is <em>diameter</em> and per-atom density and per-atom
-mass are defined for particles (e.g. <a class="reference internal" href="atom_style.html"><em>atom_style granular</em></a>), then the mass of each particle is also
+for all atoms in the fix group.
+</P>
+<P>IMPORTANT NOTE: The <I>atom</I> keyword works this way whether the <I>scale</I>
+keyword is set to <I>no</I> or <I>yes</I>.  I.e. the use of scale yes is not yet
+supported by the <I>atom</I> keyword.
+</P>
+<P>If the atom parameter is <I>diameter</I> and per-atom density and per-atom
+mass are defined for particles (e.g. <A HREF = "atom_style.html">atom_style
+granular</A>), then the mass of each particle is also
 changed when the diameter changes (density is assumed to stay
-constant).</p>
-<p>For example, these commands would shrink the diameter of all granular
-particles in the &#8220;center&#8221; group from 1.0 to 0.1 in a linear fashion
-over the course of a 1000-step simulation:</p>
-<div class="highlight-python"><div class="highlight"><pre>variable size equal ramp(1.0,0.1)
-fix 1 center adapt 10 atom diameter v_size
-</pre></div>
-</div>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+constant).
+</P>
+<P>For example, these commands would shrink the diameter of all granular
+particles in the "center" group from 1.0 to 0.1 in a linear fashion
+over the course of a 1000-step simulation:
+</P>
+<PRE>variable size equal ramp(1.0,0.1)
+fix 1 center adapt 10 atom diameter v_size 
+</PRE>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
-This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-<p>For <a class="reference internal" href="run_style.html"><em>rRESPA time integration</em></a>, this fix changes
-parameters on the outermost rRESPA level.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_ti.html"><em>compute ti</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are scale = no, reset = no.</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
-</footer>
-
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
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-</html>
\ No newline at end of file
+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P>For <A HREF = "run_style.html">rRESPA time integration</A>, this fix changes
+parameters on the outermost rRESPA level.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_ti.html">compute ti</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are scale = no, reset = no.
+</P>
+</HTML>
diff --git a/doc/fix_adapt_fep.html b/doc/fix_adapt_fep.html
index 4e340b37f3..a1e3009c1d 100644
--- a/doc/fix_adapt_fep.html
+++ b/doc/fix_adapt_fep.html
@@ -1,465 +1,275 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-          
-            <a href="http://lammps.sandia.gov">Website</a>
-            <a href="Section_commands.html#comm">Commands</a>
-        
-      </li>
-  </ul>
-  <hr/>
-  
-</div>
-          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
-           <div itemprop="articleBody">
-            
-  <div class="section" id="fix-adapt-fep-command">
-<span id="index-0"></span><h1>fix adapt/fep command<a class="headerlink" href="#fix-adapt-fep-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID adapt/fep N attribute args ... keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>adapt/fep = style name of this fix command</li>
-<li>N = adapt simulation settings every this many timesteps</li>
-<li>one or more attribute/arg pairs may be appended</li>
-<li>attribute = <em>pair</em> or <em>kspace</em> or <em>atom</em></li>
-</ul>
-<pre class="literal-block">
-<em>pair</em> args = pstyle pparam I J v_name
+
+
+<HR>
+
+<H3>fix adapt/fep command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID adapt/fep N attribute args ... keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>adapt/fep = style name of this fix command 
+
+<LI>N = adapt simulation settings every this many timesteps 
+
+<LI>one or more attribute/arg pairs may be appended 
+
+<LI>attribute = <I>pair</I> or <I>kspace</I> or <I>atom</I> 
+
+<PRE>  <I>pair</I> args = pstyle pparam I J v_name
     pstyle = pair style name, e.g. lj/cut
     pparam = parameter to adapt over time
     I,J = type pair(s) to set parameter for
     v_name = variable with name that calculates value of pparam
-  <em>kspace</em> arg = v_name
+  <I>kspace</I> arg = v_name
     v_name = variable with name that calculates scale factor on K-space terms
-  <em>atom</em> args = aparam v_name
+  <I>atom</I> args = aparam v_name
     aparam = parameter to adapt over time
     I = type(s) to set parameter for
-    v_name = variable with name that calculates value of aparam
-</pre>
-<ul class="simple">
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>scale</em> or <em>reset</em> or <em>after</em></li>
-</ul>
-<pre class="literal-block">
-<em>scale</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = the variable value is the new setting
-    <em>yes</em> = the variable value multiplies the original setting
-  <em>reset</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = values will remain altered at the end of a run
-    <em>yes</em> = reset altered values to their original values at the end
+    v_name = variable with name that calculates value of aparam 
+</PRE>
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>scale</I> or <I>reset</I> or <I>after</I> 
+
+<PRE>  <I>scale</I> value = <I>no</I> or <I>yes</I>
+    <I>no</I> = the variable value is the new setting
+    <I>yes</I> = the variable value multiplies the original setting
+  <I>reset</I> value = <I>no</I> or <I>yes</I>
+    <I>no</I> = values will remain altered at the end of a run
+    <I>yes</I> = reset altered values to their original values at the end
     of a run
-  <em>after</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = parameters are adapted at timestep N
-    <em>yes</em> = parameters are adapted one timestep after N
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all adapt/fep 1 pair soft a 1 1 v_prefactor
+  <I>after</I> value = <I>no</I> or <I>yes</I>
+    <I>no</I> = parameters are adapted at timestep N
+    <I>yes</I> = parameters are adapted one timestep after N 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all adapt/fep 1 pair soft a 1 1 v_prefactor
 fix 1 all adapt/fep 1 pair soft a 2* 3 v_prefactor
 fix 1 all adapt/fep 1 pair lj/cut epsilon * * v_scale1 coul/cut scale 3 3 v_scale2 scale yes reset yes
-fix 1 all adapt/fep 10 atom diameter 1 v_size
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Change or adapt one or more specific simulation attributes or settings
-over time as a simulation runs.</p>
-<p>This is an enhanced version of the <a class="reference internal" href="fix_adapt.html"><em>fix_adapt</em></a> command
-with two differences,</p>
-<ul class="simple">
-<li>It is possible to modify the charges of chosen atom types only,
-instead of scaling all the charges in the system.</li>
-<li>There is a new option <em>after</em> for better compatibility with &#8220;fix
-ave/time&#8221;.</li>
-</ul>
-<p>This version is suited for free energy calculations using
-<a class="reference internal" href="compute_ti.html"><em>compute_ti</em></a> or <a class="reference internal" href="compute_fep.html"><em>compute_fep</em></a>.</p>
-<p>If <em>N</em> is specified as 0, the specified attributes are only changed
+fix 1 all adapt/fep 10 atom diameter 1 v_size 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Change or adapt one or more specific simulation attributes or settings
+over time as a simulation runs.
+</P>
+<P>This is an enhanced version of the <A HREF = "fix_adapt.html">fix_adapt</A> command
+with two differences,
+</P>
+<UL><LI>It is possible to modify the charges of chosen atom types only,
+instead of scaling all the charges in the system. 
+
+<LI>There is a new option <I>after</I> for better compatibility with "fix
+ave/time". 
+</UL>
+<P>This version is suited for free energy calculations using
+<A HREF = "compute_ti.html">compute_ti</A> or <A HREF = "compute_fep.html">compute_fep</A>.
+</P>
+<P>If <I>N</I> is specified as 0, the specified attributes are only changed
 once, before the simulation begins.  This is all that is needed if the
-associated variables are not time-dependent.  If <em>N</em> &gt; 0, then changes
-are made every <em>N</em> steps during the simulation, presumably with a
-variable that is time-dependent.</p>
-<p>Depending on the value of the <em>reset</em> keyword, attributes changed by
+associated variables are not time-dependent.  If <I>N</I> > 0, then changes
+are made every <I>N</I> steps during the simulation, presumably with a
+variable that is time-dependent.
+</P>
+<P>Depending on the value of the <I>reset</I> keyword, attributes changed by
 this fix will or will not be reset back to their original values at
-the end of a simulation.  Even if <em>reset</em> is specified as <em>yes</em>, a
+the end of a simulation.  Even if <I>reset</I> is specified as <I>yes</I>, a
 restart file written during a simulation will contain the modified
-settings.</p>
-<p>If the <em>scale</em> keyword is set to <em>no</em>, then the value the parameter is
-set to will be whatever the variable generates.  If the <em>scale</em>
-keyword is set to <em>yes</em>, then the value of the altered parameter will
+settings.
+</P>
+<P>If the <I>scale</I> keyword is set to <I>no</I>, then the value the parameter is
+set to will be whatever the variable generates.  If the <I>scale</I>
+keyword is set to <I>yes</I>, then the value of the altered parameter will
 be the initial value of that parameter multiplied by whatever the
-variable generates.  I.e. the variable is now a &#8220;scale factor&#8221; applied
+variable generates.  I.e. the variable is now a "scale factor" applied
 in (presumably) a time-varying fashion to the parameter.  Internally,
 the parameters themselves are actually altered; make sure you use the
-<em>reset yes</em> option if you want the parameters to be restored to their
-initial values after the run.</p>
-<p>If the <em>after</em> keyword is set to <em>yes</em>, then the parameters are
+<I>reset yes</I> option if you want the parameters to be restored to their
+initial values after the run.
+</P>
+<P>If the <I>after</I> keyword is set to <I>yes</I>, then the parameters are
 changed one timestep after the multiple of N. In this manner, if a fix
-such as &#8220;fix ave/time&#8221; is used to calculate averages at every N
+such as "fix ave/time" is used to calculate averages at every N
 timesteps, all the contributions to the average will be obtained with
-the same values of the parameters.</p>
-<hr class="docutils" />
-<p>The <em>pair</em> keyword enables various parameters of potentials defined by
-the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> command to be changed, if the pair
-style supports it.  Note that the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> and
-<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> commands must be used in the usual manner
+the same values of the parameters.
+</P>
+<HR>
+
+<P>The <I>pair</I> keyword enables various parameters of potentials defined by
+the <A HREF = "pair_style.html">pair_style</A> command to be changed, if the pair
+style supports it.  Note that the <A HREF = "pair_style.html">pair_style</A> and
+<A HREF = "pair_coeff.html">pair_coeff</A> commands must be used in the usual manner
 to specify these parameters initially; the fix adapt command simply
-overrides the parameters.</p>
-<p>The <em>pstyle</em> argument is the name of the pair style.  If <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid or hybrid/overlay</em></a> is used, <em>pstyle</em> should be
-a sub-style name.  For example, <em>pstyle</em> could be specified as &#8220;soft&#8221;
-or &#8220;lubricate&#8221;.  The <em>pparam</em> argument is the name of the parameter to
+overrides the parameters.
+</P>
+<P>The <I>pstyle</I> argument is the name of the pair style.  If <A HREF = "pair_hybrid.html">pair_style
+hybrid or hybrid/overlay</A> is used, <I>pstyle</I> should be
+a sub-style name.  For example, <I>pstyle</I> could be specified as "soft"
+or "lubricate".  The <I>pparam</I> argument is the name of the parameter to
 change.  This is the current list of pair styles and parameters that
 can be varied by this fix.  See the doc pages for individual pair
-styles and their energy formulas for the meaning of these parameters:</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="51%" />
-<col width="31%" />
-<col width="18%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td><a class="reference internal" href="pair_born.html"><em>born</em></a></td>
-<td>a,b,c</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_buck.html"><em>buck</em></a></td>
-<td>a,c</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_coul.html"><em>coul/cut</em></a></td>
-<td>scale</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_coul.html"><em>coul/debye</em></a></td>
-<td>scale</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_coul.html"><em>coul/long</em></a></td>
-<td>scale</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_lj.html"><em>lj/cut</em></a></td>
-<td>epsilon,sigma</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_lj_expand.html"><em>lj/expand</em></a></td>
-<td>epsilon,sigma,delta</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_lubricate.html"><em>lubricate</em></a></td>
-<td>mu</td>
-<td>global</td>
-</tr>
-<tr class="row-odd"><td><a class="reference internal" href="pair_gauss.html"><em>gauss</em></a></td>
-<td>a</td>
-<td>type pairs</td>
-</tr>
-<tr class="row-even"><td><a class="reference internal" href="pair_soft.html"><em>soft</em></a></td>
-<td>a</td>
-<td>type pairs</td>
-</tr>
-</tbody>
-</table>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">It is easy to add new potentials and their parameters
+styles and their energy formulas for the meaning of these parameters:
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD ><A HREF = "pair_born.html">born</A></TD><TD > a,b,c</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_buck.html">buck</A></TD><TD > a,c</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_coul.html">coul/cut</A></TD><TD > scale</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_coul.html">coul/debye</A></TD><TD > scale</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_coul.html">coul/long</A></TD><TD > scale</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_lj.html">lj/cut</A></TD><TD > epsilon,sigma</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_lj_expand.html">lj/expand</A></TD><TD > epsilon,sigma,delta</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_lubricate.html">lubricate</A></TD><TD > mu</TD><TD > global</TD></TR>
+<TR><TD ><A HREF = "pair_gauss.html">gauss</A></TD><TD > a</TD><TD > type pairs</TD></TR>
+<TR><TD ><A HREF = "pair_soft.html">soft</A></TD><TD > a</TD><TD > type pairs 
+</TD></TR></TABLE></DIV>
+
+<P>IMPORTANT NOTE: It is easy to add new potentials and their parameters
 to this list.  All it typically takes is adding an extract() method to
-the pair_*.cpp file associated with the potential.</p>
-</div>
-<p>Some parameters are global settings for the pair style, e.g. the
-viscosity setting &#8220;mu&#8221; for <a class="reference internal" href="pair_lubricate.html"><em>pair_style lubricate</em></a>.
+the pair_*.cpp file associated with the potential.
+</P>
+<P>Some parameters are global settings for the pair style, e.g. the
+viscosity setting "mu" for <A HREF = "pair_lubricate.html">pair_style lubricate</A>.
 Other parameters apply to atom type pairs within the pair style,
-e.g. the prefactor &#8220;a&#8221; for <a class="reference internal" href="pair_soft.html"><em>pair_style soft</em></a>.</p>
-<p>Note that for many of the potentials, the parameter that can be varied
+e.g. the prefactor "a" for <A HREF = "pair_soft.html">pair_style soft</A>.
+</P>
+<P>Note that for many of the potentials, the parameter that can be varied
 is effectively a prefactor on the entire energy expression for the
-potential, e.g. the lj/cut epsilon.  The parameters listed as &#8220;scale&#8221;
+potential, e.g. the lj/cut epsilon.  The parameters listed as "scale"
 are exactly that, since the energy expression for the
-<a class="reference internal" href="pair_coul.html"><em>coul/cut</em></a> potential (for example) has no labeled
+<A HREF = "pair_coul.html">coul/cut</A> potential (for example) has no labeled
 prefactor in its formula.  To apply an effective prefactor to some
 potentials, multiple parameters need to be altered.  For example, the
-<a class="reference internal" href="pair_buck.html"><em>Buckingham potential</em></a> needs both the A and C terms
+<A HREF = "pair_buck.html">Buckingham potential</A> needs both the A and C terms
 altered together.  To scale the Buckingham potential, you should thus
-list the pair style twice, once for A and once for C.</p>
-<p>If a type pair parameter is specified, the <em>I</em> and <em>J</em> settings should
+list the pair style twice, once for A and once for C.
+</P>
+<P>If a type pair parameter is specified, the <I>I</I> and <I>J</I> settings should
 be specified to indicate which type pairs to apply it to.  If a global
-parameter is specified, the <em>I</em> and <em>J</em> settings still need to be
-specified, but are ignored.</p>
-<p>Similar to the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff command</em></a>, I and J can be
+parameter is specified, the <I>I</I> and <I>J</I> settings still need to be
+specified, but are ignored.
+</P>
+<P>Similar to the <A HREF = "pair_coeff.html">pair_coeff command</A>, I and J can be
 specified in one of two ways.  Explicit numeric values can be used for
-each, as in the 1st example above.  I &lt;= J is required.  LAMMPS sets
-the coefficients for the symmetric J,I interaction to the same values.</p>
-<p>A wild-card asterisk can be used in place of or in conjunction with
+each, as in the 1st example above.  I <= J is required.  LAMMPS sets
+the coefficients for the symmetric J,I interaction to the same values.
+</P>
+<P>A wild-card asterisk can be used in place of or in conjunction with
 the I,J arguments to set the coefficients for multiple pairs of atom
-types.  This takes the form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N = the
+types.  This takes the form "*" or "*n" or "n*" or "m*n".  If N = the
 number of atom types, then an asterisk with no numeric values means
 all types from 1 to N.  A leading asterisk means all types from 1 to n
 (inclusive).  A trailing asterisk means all types from n to N
 (inclusive).  A middle asterisk means all types from m to n
-(inclusive).  Note that only type pairs with I &lt;= J are considered; if
-asterisks imply type pairs where J &lt; I, they are ignored.</p>
-<p>IMPROTANT NOTE: If <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid or hybrid/overlay</em></a> is being used, then the <em>pstyle</em> will
+(inclusive).  Note that only type pairs with I <= J are considered; if
+asterisks imply type pairs where J < I, they are ignored.
+</P>
+<P>IMPROTANT NOTE: If <A HREF = "pair_hybrid.html">pair_style hybrid or
+hybrid/overlay</A> is being used, then the <I>pstyle</I> will
 be a sub-style name.  You must specify I,J arguments that correspond
-to type pair values defined (via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>
-command) for that sub-style.</p>
-<p>The <em>v_name</em> argument for keyword <em>pair</em> is the name of an
-<a class="reference internal" href="variable.html"><em>equal-style variable</em></a> which will be evaluated each time
+to type pair values defined (via the <A HREF = "pair_coeff.html">pair_coeff</A>
+command) for that sub-style.
+</P>
+<P>The <I>v_name</I> argument for keyword <I>pair</I> is the name of an
+<A HREF = "variable.html">equal-style variable</A> which will be evaluated each time
 this fix is invoked to set the parameter to a new value.  It should be
 specified as v_name, where name is the variable name.  Equal-style
 variables can specify formulas with various mathematical functions,
-and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command keywords for the
+and include <A HREF = "thermo_style.html">thermo_style</A> command keywords for the
 simulation box parameters and timestep and elapsed time.  Thus it is
 easy to specify parameters that change as a function of time or span
 consecutive runs in a continuous fashion.  For the latter, see the
-<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command and the
-<em>elaplong</em> keyword of <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> for
-details.</p>
-<p>For example, these commands would change the prefactor coefficient of
-the <a class="reference internal" href="pair_soft.html"><em>pair_style soft</em></a> potential from 10.0 to 30.0 in a
-linear fashion over the course of a simulation:</p>
-<div class="highlight-python"><div class="highlight"><pre>variable prefactor equal ramp(10,30)
-fix 1 all adapt 1 pair soft a * * v_prefactor
-</pre></div>
-</div>
-<hr class="docutils" />
-<p>The <em>kspace</em> keyword used the specified variable as a scale factor on
+<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command and the
+<I>elaplong</I> keyword of <A HREF = "thermo_style.html">thermo_style custom</A> for
+details.
+</P>
+<P>For example, these commands would change the prefactor coefficient of
+the <A HREF = "pair_soft.html">pair_style soft</A> potential from 10.0 to 30.0 in a
+linear fashion over the course of a simulation:
+</P>
+<PRE>variable prefactor equal ramp(10,30)
+fix 1 all adapt 1 pair soft a * * v_prefactor 
+</PRE>
+<HR>
+
+<P>The <I>kspace</I> keyword used the specified variable as a scale factor on
 the energy, forces, virial calculated by whatever K-Space solver is
-defined by the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command.  If the
-variable has a value of 1.0, then the solver is unaltered.</p>
-<p>The <em>kspace</em> keyword works this way whether the <em>scale</em> keyword
-is set to <em>no</em> or <em>yes</em>.</p>
-<hr class="docutils" />
-<p>The <em>atom</em> keyword enables various atom properties to be changed.  The
-<em>aparam</em> argument is the name of the parameter to change.  This is the
-current list of atom parameters that can be varied by this fix:</p>
-<ul class="simple">
-<li>charge = charge on particle</li>
-<li>diameter = diameter of particle</li>
-</ul>
-<p>The <em>I</em> argument indicates which atom types are affected. A wild-card
+defined by the <A HREF = "kspace_style.html">kspace_style</A> command.  If the
+variable has a value of 1.0, then the solver is unaltered.
+</P>
+<P>The <I>kspace</I> keyword works this way whether the <I>scale</I> keyword
+is set to <I>no</I> or <I>yes</I>.
+</P>
+<HR>
+
+<P>The <I>atom</I> keyword enables various atom properties to be changed.  The
+<I>aparam</I> argument is the name of the parameter to change.  This is the
+current list of atom parameters that can be varied by this fix:
+</P>
+<UL><LI>charge = charge on particle
+<LI>diameter = diameter of particle 
+</UL>
+<P>The <I>I</I> argument indicates which atom types are affected. A wild-card
 asterisk can be used in place of or in conjunction with the I argument
-to set the coefficients for multiple atom types.</p>
-<p>The <em>v_name</em> argument of the <em>atom</em> keyword is the name of an
-<a class="reference internal" href="variable.html"><em>equal-style variable</em></a> which will be evaluated each time
+to set the coefficients for multiple atom types.
+</P>
+<P>The <I>v_name</I> argument of the <I>atom</I> keyword is the name of an
+<A HREF = "variable.html">equal-style variable</A> which will be evaluated each time
 this fix is invoked to set the parameter to a new value.  It should be
 specified as v_name, where name is the variable name.  See the
 discussion above describing the formulas associated with equal-style
 variables.  The new value is assigned to the corresponding attribute
-for all atoms in the fix group.</p>
-<p>If the atom parameter is <em>diameter</em> and per-atom density and per-atom
-mass are defined for particles (e.g. <a class="reference internal" href="atom_style.html"><em>atom_style granular</em></a>), then the mass of each particle is also
+for all atoms in the fix group.
+</P>
+<P>If the atom parameter is <I>diameter</I> and per-atom density and per-atom
+mass are defined for particles (e.g. <A HREF = "atom_style.html">atom_style
+granular</A>), then the mass of each particle is also
 changed when the diameter changes (density is assumed to stay
-constant).</p>
-<p>For example, these commands would shrink the diameter of all granular
-particles in the &#8220;center&#8221; group from 1.0 to 0.1 in a linear fashion
-over the course of a 1000-step simulation:</p>
-<div class="highlight-python"><div class="highlight"><pre>variable size equal ramp(1.0,0.1)
-fix 1 center adapt 10 atom diameter * v_size
-</pre></div>
-</div>
-<p>For <a class="reference internal" href="run_style.html"><em>rRESPA time integration</em></a>, this fix changes
-parameters on the outermost rRESPA level.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+constant).
+</P>
+<P>For example, these commands would shrink the diameter of all granular
+particles in the "center" group from 1.0 to 0.1 in a linear fashion
+over the course of a 1000-step simulation:
+</P>
+<PRE>variable size equal ramp(1.0,0.1)
+fix 1 center adapt 10 atom diameter * v_size 
+</PRE>
+<P>For <A HREF = "run_style.html">rRESPA time integration</A>, this fix changes
+parameters on the outermost rRESPA level.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
-This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_fep.html"><em>compute fep</em></a>, <a class="reference internal" href="fix_adapt.html"><em>fix_adapt</em></a>, <a class="reference internal" href="compute_ti.html"><em>compute ti</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are scale = no, reset = no, after = no.</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
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-        &copy; Copyright .
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\ No newline at end of file
+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_fep.html">compute fep</A>, <A HREF = "fix_adapt.html">fix_adapt</A>, <A HREF = "compute_ti.html">compute
+ti</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are scale = no, reset = no, after = no.
+</P>
+</HTML>
diff --git a/doc/fix_addforce.html b/doc/fix_addforce.html
index 752e019665..e6ba94273f 100644
--- a/doc/fix_addforce.html
+++ b/doc/fix_addforce.html
@@ -1,346 +1,184 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-addforce-command">
-<span id="index-0"></span><h1>fix addforce command<a class="headerlink" href="#fix-addforce-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-addforce-cuda-command">
-<h1>fix addforce/cuda command<a class="headerlink" href="#fix-addforce-cuda-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID addforce fx fy fz keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>addforce = style name of this fix command</li>
-<li>fx,fy,fz = force component values (force units)</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>any of fx,fy,fz can be a variable (see below)
-</pre></div>
-</div>
-<ul class="simple">
-<li>zero or more keyword/value pairs may be appended to args</li>
-<li>keyword = <em>every</em> or <em>region</em> or <em>energy</em></li>
-</ul>
-<pre class="literal-block">
-<em>every</em> value = Nevery
+
+
+<HR>
+
+<H3>fix addforce command 
+</H3>
+<H3>fix addforce/cuda command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID addforce fx fy fz keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>addforce = style name of this fix command 
+
+<LI>fx,fy,fz = force component values (force units) 
+
+<PRE>  any of fx,fy,fz can be a variable (see below) 
+</PRE>
+<LI>zero or more keyword/value pairs may be appended to args 
+
+<LI>keyword = <I>every</I> or <I>region</I> or <I>energy</I> 
+
+<PRE>  <I>every</I> value = Nevery
     Nevery = add force every this many timesteps
-  <em>region</em> value = region-ID
+  <I>region</I> value = region-ID
     region-ID = ID of region atoms must be in to have added force
-  <em>energy</em> value = v_name
-    v_name = variable with name that calculates the potential energy of each atom in the added force field
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix kick flow addforce 1.0 0.0 0.0
+  <I>energy</I> value = v_name
+    v_name = variable with name that calculates the potential energy of each atom in the added force field 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix kick flow addforce 1.0 0.0 0.0
 fix kick flow addforce 1.0 0.0 v_oscillate
-fix ff boundary addforce 0.0 0.0 v_push energy v_espace
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Add fx,fy,fz to the corresponding component of force for each atom in
+fix ff boundary addforce 0.0 0.0 v_push energy v_espace 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Add fx,fy,fz to the corresponding component of force for each atom in
 the group.  This command can be used to give an additional push to
 atoms in a simulation, such as for a simulation of Poiseuille flow in
-a channel.</p>
-<p>Any of the 3 quantities defining the force components can be specified
-as an equal-style or atom-style <a class="reference internal" href="variable.html"><em>variable</em></a>, namely <em>fx</em>,
-<em>fy</em>, <em>fz</em>.  If the value is a variable, it should be specified as
+a channel.
+</P>
+<P>Any of the 3 quantities defining the force components can be specified
+as an equal-style or atom-style <A HREF = "variable.html">variable</A>, namely <I>fx</I>,
+<I>fy</I>, <I>fz</I>.  If the value is a variable, it should be specified as
 v_name, where name is the variable name.  In this case, the variable
 will be evaluated each timestep, and its value(s) used to determine
-the force component.</p>
-<p>Equal-style variables can specify formulas with various mathematical
-functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
+the force component.
+</P>
+<P>Equal-style variables can specify formulas with various mathematical
+functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
 keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent force field.</p>
-<p>Atom-style variables can specify the same formulas as equal-style
+time.  Thus it is easy to specify a time-dependent force field.
+</P>
+<P>Atom-style variables can specify the same formulas as equal-style
 variables but can also include per-atom values, such as atom
 coordinates.  Thus it is easy to specify a spatially-dependent force
-field with optional time-dependence as well.</p>
-<p>If the <em>every</em> keyword is used, the <em>Nevery</em> setting determines how
+field with optional time-dependence as well.
+</P>
+<P>If the <I>every</I> keyword is used, the <I>Nevery</I> setting determines how
 often the forces are applied.  The default value is 1, for every
-timestep.</p>
-<p>If the <em>region</em> keyword is used, the atom must also be in the
-specified geometric <a class="reference internal" href="region.html"><em>region</em></a> in order to have force added
-to it.</p>
-<hr class="docutils" />
-<p>Adding a force to atoms implies a change in their potential energy as
-they move due to the applied force field.  For dynamics via the &#8220;run&#8221;
-command, this energy can be optionally added to the system&#8217;s potential
+timestep.
+</P>
+<P>If the <I>region</I> keyword is used, the atom must also be in the
+specified geometric <A HREF = "region.html">region</A> in order to have force added
+to it.
+</P>
+<HR>
+
+<P>Adding a force to atoms implies a change in their potential energy as
+they move due to the applied force field.  For dynamics via the "run"
+command, this energy can be optionally added to the system's potential
 energy for thermodynamic output (see below).  For energy minimization
-via the &#8220;minimize&#8221; command, this energy must be added to the system&#8217;s
+via the "minimize" command, this energy must be added to the system's
 potential energy to formulate a self-consistent minimization problem
-(see below).</p>
-<p>The <em>energy</em> keyword is not allowed if the added force is a constant
+(see below).
+</P>
+<P>The <I>energy</I> keyword is not allowed if the added force is a constant
 vector F = (fx,fy,fz), with all components defined as numeric
 constants and not as variables.  This is because LAMMPS can compute
 the energy for each atom directly as E = -x dot F = -(x*fx + y*fy +
-z*fz), so that -Grad(E) = F.</p>
-<p>The <em>energy</em> keyword is optional if the added force is defined with
+z*fz), so that -Grad(E) = F.
+</P>
+<P>The <I>energy</I> keyword is optional if the added force is defined with
 one or more variables, and if you are performing dynamics via the
-<a class="reference internal" href="run.html"><em>run</em></a> command.  If the keyword is not used, LAMMPS will set
-the energy to 0.0, which is typically fine for dynamics.</p>
-<p>The <em>energy</em> keyword is required if the added force is defined with
+<A HREF = "run.html">run</A> command.  If the keyword is not used, LAMMPS will set
+the energy to 0.0, which is typically fine for dynamics.
+</P>
+<P>The <I>energy</I> keyword is required if the added force is defined with
 one or more variables, and you are performing energy minimization via
-the &#8220;minimize&#8221; command.  The keyword specifies the name of an
-atom-style <a class="reference internal" href="variable.html"><em>variable</em></a> which is used to compute the
+the "minimize" command.  The keyword specifies the name of an
+atom-style <A HREF = "variable.html">variable</A> which is used to compute the
 energy of each atom as function of its position.  Like variables used
-for <em>fx</em>, <em>fy</em>, <em>fz</em>, the energy variable is specified as v_name,
-where name is the variable name.</p>
-<p>Note that when the <em>energy</em> keyword is used during an energy
+for <I>fx</I>, <I>fy</I>, <I>fz</I>, the energy variable is specified as v_name,
+where name is the variable name.
+</P>
+<P>Note that when the <I>energy</I> keyword is used during an energy
 minimization, you must insure that the formula defined for the
-atom-style <a class="reference internal" href="variable.html"><em>variable</em></a> is consistent with the force
+atom-style <A HREF = "variable.html">variable</A> is consistent with the force
 variable formulas, i.e. that -Grad(E) = F.  For example, if the force
 were a spring-like F = kx, then the energy formula should be E =
--0.5kx^2.  If you don&#8217;t do this correctly, the minimization will not
-converge properly.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em> suffix are functionally the same as the
+-0.5kx^2.  If you don't do this correctly, the minimization will not
+converge properly.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I> suffix are functionally the same as the
 corresponding style without the suffix.  They have been optimized to
 run faster, depending on your available hardware, as discussed in
-<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.  The
+<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.  The
 accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.</p>
-<p>These accelerated styles are part of the USER-CUDA package.  They are
-only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
-fix to add the potential &#8220;energy&#8221; inferred by the added force to the
-system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.  This is a fictitious quantity but is
-needed so that the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command can include the
+results, except for round-off and precision issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA package.  They are
+only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+fix to add the potential "energy" inferred by the added force to the
+system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
+output</A>.  This is a fictitious quantity but is
+needed so that the <A HREF = "minimize.html">minimize</A> command can include the
 forces added by this fix in a consistent manner.  I.e. there is a
 decrease in potential energy when atoms move in the direction of the
-added force.</p>
-<p>This fix computes a global scalar and a global 3-vector of forces,
-which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the potential
+added force.
+</P>
+<P>This fix computes a global scalar and a global 3-vector of forces,
+which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  The scalar is the potential
 energy discussed above.  The vector is the total force on the group of
 atoms before the forces on individual atoms are changed by the fix.
-The scalar and vector values calculated by this fix are &#8220;extensive&#8221;.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
-<p>The forces due to this fix are imposed during an energy minimization,
-invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.  You should not
+The scalar and vector values calculated by this fix are "extensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.
+</P>
+<P>The forces due to this fix are imposed during an energy minimization,
+invoked by the <A HREF = "minimize.html">minimize</A> command.  You should not
 specify force components with a variable that has time-dependence for
 use with a minimizer, since the minimizer increments the timestep as
-the iteration count during the minimization.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you want the fictitious potential energy associated
+the iteration count during the minimization.
+</P>
+<P>IMPORTANT NOTE: If you want the fictitious potential energy associated
 with the added forces to be included in the total potential energy of
 the system (the quantity being minimized), you MUST enable the
-<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option for this fix.</p>
-</div>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_setforce.html"><em>fix setforce</em></a>, <a class="reference internal" href="fix_aveforce.html"><em>fix aveforce</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option default for the every keyword is every = 1.</p>
-</div>
-</div>
-
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+<A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option for this fix.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_setforce.html">fix setforce</A>, <A HREF = "fix_aveforce.html">fix aveforce</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option default for the every keyword is every = 1.
+</P>
+</HTML>
diff --git a/doc/fix_addtorque.html b/doc/fix_addtorque.html
index 8a344d28b6..a9a521e3b7 100644
--- a/doc/fix_addtorque.html
+++ b/doc/fix_addtorque.html
@@ -1,269 +1,102 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-addtorque-command">
-<span id="index-0"></span><h1>fix addtorque command<a class="headerlink" href="#fix-addtorque-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID addtorque Tx Ty Tz
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>addtorque = style name of this fix command</li>
-<li>Tx,Ty,Tz = torque component values (torque units)</li>
-<li>any of Tx,Ty,Tz can be a variable (see below)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix kick bead addtorque 2.0 3.0 5.0
-fix kick bead addtorque 0.0 0.0 v_oscillate
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Add a set of forces to each atom in
-the group such that:</p>
-<ul class="simple">
-<li>the components of the total torque applied on the group (around its
-center of mass) are Tx,Ty,Tz</li>
-<li>the group would move as a rigid body in the absence of other
-forces.</li>
-</ul>
-<p>This command can be used to drive a group of atoms into rotation.</p>
-<p>Any of the 3 quantities defining the torque components can be specified
-as an equal-style <a class="reference internal" href="variable.html"><em>variable</em></a>, namely <em>Tx</em>,
-<em>Ty</em>, <em>Tz</em>.  If the value is a variable, it should be specified as
+
+
+<HR>
+
+<H3>fix addtorque command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID addtorque Tx Ty Tz 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>addtorque = style name of this fix command 
+
+<LI>Tx,Ty,Tz = torque component values (torque units) 
+
+<LI>any of Tx,Ty,Tz can be a variable (see below) 
+
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix kick bead addtorque 2.0 3.0 5.0
+fix kick bead addtorque 0.0 0.0 v_oscillate 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Add a set of forces to each atom in
+the group such that:
+</P>
+<UL><LI>the components of the total torque applied on the group (around its
+center of mass) are Tx,Ty,Tz 
+
+<LI>the group would move as a rigid body in the absence of other
+forces. 
+</UL>
+<P>This command can be used to drive a group of atoms into rotation.
+</P>
+<P>Any of the 3 quantities defining the torque components can be specified
+as an equal-style <A HREF = "variable.html">variable</A>, namely <I>Tx</I>,
+<I>Ty</I>, <I>Tz</I>.  If the value is a variable, it should be specified as
 v_name, where name is the variable name.  In this case, the variable
 will be evaluated each timestep, and its value used to determine the
-torque component.</p>
-<p>Equal-style variables can specify formulas with various mathematical
-functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
+torque component.
+</P>
+<P>Equal-style variables can specify formulas with various mathematical
+functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
 keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent torque.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
-fix to add the potential &#8220;energy&#8221; inferred by the added forces to the
-system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.  This is a fictitious quantity but is
-needed so that the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command can include the
+time.  Thus it is easy to specify a time-dependent torque.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+fix to add the potential "energy" inferred by the added forces to the
+system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
+output</A>.  This is a fictitious quantity but is
+needed so that the <A HREF = "minimize.html">minimize</A> command can include the
 forces added by this fix in a consistent manner.  I.e. there is a
 decrease in potential energy when atoms move in the direction of the
-added forces.</p>
-<p>This fix computes a global scalar and a global 3-vector, which can be
-accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.
+added forces.
+</P>
+<P>This fix computes a global scalar and a global 3-vector, which can be
+accessed by various <A HREF = "Section_howto.html#howto_15">output commands</A>.
 The scalar is the potential energy discussed above.  The vector is the
 total torque on the group of atoms before the forces on individual
 atoms are changed by the fix.  The scalar and vector values calculated
-by this fix are &#8220;extensive&#8221;.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
-<p>The forces due to this fix are imposed during an energy minimization,
-invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.  You should not
+by this fix are "extensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.
+</P>
+<P>The forces due to this fix are imposed during an energy minimization,
+invoked by the <A HREF = "minimize.html">minimize</A> command.  You should not
 specify force components with a variable that has time-dependence for
 use with a minimizer, since the minimizer increments the timestep as
-the iteration count during the minimization.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the USER-MISC package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_addforce.html"><em>fix addforce</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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+the iteration count during the minimization.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the USER-MISC package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_addforce.html">fix addforce</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_append_atoms.html b/doc/fix_append_atoms.html
index 009f8b510d..f2df056748 100644
--- a/doc/fix_append_atoms.html
+++ b/doc/fix_append_atoms.html
@@ -1,291 +1,123 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="fix-append-atoms-command">
-<span id="index-0"></span><h1>fix append/atoms command<a class="headerlink" href="#fix-append-atoms-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID append/atoms face ... keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>append/atoms = style name of this fix command</li>
-<li>face = <em>zhi</em></li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>basis</em> or <em>size</em> or <em>freq</em> or <em>temp</em> or <em>random</em> or <em>units</em></li>
-</ul>
-<pre class="literal-block">
-<em>basis</em> values = M itype
+
+
+<HR>
+
+<H3>fix append/atoms command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID append/atoms face ... keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>append/atoms = style name of this fix command 
+
+<LI>face = <I>zhi</I> 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>basis</I> or <I>size</I> or <I>freq</I> or <I>temp</I> or <I>random</I> or <I>units</I>  
+
+<PRE>  <I>basis</I> values = M itype
     M = which basis atom
     itype = atom type (1-N) to assign to this basis atom
-  <em>size</em> args = Lz
+  <I>size</I> args = Lz
     Lz = z size of lattice region appended in a single event(distance units)
-  <em>freq</em> args = freq
+  <I>freq</I> args = freq
     freq = the number of timesteps between append events
-  <em>temp</em> args = target damp seed extent
+  <I>temp</I> args = target damp seed extent
     target = target temperature for the region between zhi-extent and zhi (temperature units)
     damp = damping parameter (time units)
     seed = random number seed for langevin kicks
     extent = extent of thermostated region (distance units)
-  <em>random</em> args = xmax ymax zmax seed
-    <em>xmax</em>, <em>ymax</em>, <em>zmax</em> = maximum displacement in particular direction (distance units)
-    <em>seed</em> = random number seed for random displacement
-  <em>units</em> value = <em>lattice</em> or <em>box</em>
-    <em>lattice</em> = the wall position is defined in lattice units
-    <em>box</em> = the wall position is defined in simulation box units
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all append/atoms zhi size 5.0 freq 295 units lattice
+  <I>random</I> args = xmax ymax zmax seed
+    <I>xmax</I>, <I>ymax</I>, <I>zmax</I> = maximum displacement in particular direction (distance units)
+    <I>seed</I> = random number seed for random displacement
+  <I>units</I> value = <I>lattice</I> or <I>box</I>
+    <I>lattice</I> = the wall position is defined in lattice units
+    <I>box</I> = the wall position is defined in simulation box units 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all append/atoms zhi size 5.0 freq 295 units lattice
 fix 4 all append/atoms zhi size 15.0 freq 5 units box
-fix A all append/atoms zhi size 1.0 freq 1000 units lattice
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This fix creates atoms on a lattice, appended on the zhi edge of the
+fix A all append/atoms zhi size 1.0 freq 1000 units lattice 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This fix creates atoms on a lattice, appended on the zhi edge of the
 system box.  This can be useful when a shock or wave is propagating
 from zlo.  This allows the system to grow with time to accommodate an
 expanding wave.  A simulation box must already exist, which is
-typically created via the <a class="reference internal" href="create_box.html"><em>create_box</em></a> command.
+typically created via the <A HREF = "create_box.html">create_box</A> command.
 Before using this command, a lattice must also be defined using the
-<a class="reference internal" href="lattice.html"><em>lattice</em></a> command.</p>
-<p>This fix will automatically freeze atoms on the zhi edge of the
-system, so that overlaps are avoided when new atoms are appended.</p>
-<p>The <em>basis</em> keyword specifies an atom type that will be assigned to
+<A HREF = "lattice.html">lattice</A> command.
+</P>
+<P>This fix will automatically freeze atoms on the zhi edge of the
+system, so that overlaps are avoided when new atoms are appended.
+</P>
+<P>The <I>basis</I> keyword specifies an atom type that will be assigned to
 specific basis atoms as they are created.  See the
-<a class="reference internal" href="lattice.html"><em>lattice</em></a> command for specifics on how basis atoms are
+<A HREF = "lattice.html">lattice</A> command for specifics on how basis atoms are
 defined for the unit cell of the lattice.  By default, all created
-atoms are assigned type = 1 unless this keyword specifies differently.</p>
-<p>The <em>size</em> keyword defines the size in z of the chunk of material to
-be added.</p>
-<p>The <em>random</em> keyword will give the atoms random displacements around
-their lattice points to simulate some initial temperature.</p>
-<p>The <em>temp</em> keyword will cause a region to be thermostated with a
+atoms are assigned type = 1 unless this keyword specifies differently.
+</P>
+<P>The <I>size</I> keyword defines the size in z of the chunk of material to
+be added.
+</P>
+<P>The <I>random</I> keyword will give the atoms random displacements around
+their lattice points to simulate some initial temperature.
+</P>
+<P>The <I>temp</I> keyword will cause a region to be thermostated with a
 Langevin thermostat on the zhi boundary.  The size of the region is
-measured from zhi and is set with the <em>extent</em> argument.</p>
-<p>The <em>units</em> keyword determines the meaning of the distance units used
+measured from zhi and is set with the <I>extent</I> argument.
+</P>
+<P>The <I>units</I> keyword determines the meaning of the distance units used
 to define a wall position, but only when a numeric constant is used.
-A <em>box</em> value selects standard distance units as defined by the
-<a class="reference internal" href="units.html"><em>units</em></a> command, e.g. Angstroms for units = real or metal.
-A <em>lattice</em> value means the distance units are in lattice spacings.
-The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have been previously used to
-define the lattice spacings.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+A <I>box</I> value selects standard distance units as defined by the
+<A HREF = "units.html">units</A> command, e.g. Angstroms for units = real or metal.
+A <I>lattice</I> value means the distance units are in lattice spacings.
+The <A HREF = "lattice.html">lattice</A> command must have been previously used to
+define the lattice spacings.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
-This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix style is part of the SHOCK package.  It is only enabled if
-LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>The boundary on which atoms are added with append/atoms must be
+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix style is part of the SHOCK package.  It is only enabled if
+LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>The boundary on which atoms are added with append/atoms must be
 shrink/minimum.  The opposite boundary may be any boundary type other
-than periodic.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_wall_piston.html"><em>fix wall/piston</em></a> command</p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The keyword defaults are size = 0.0, freq = 0, units = lattice.  All
-added atoms are of type 1 unless the basis keyword is used.</p>
-</div>
-</div>
-
-
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\ No newline at end of file
+than periodic.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_wall_piston.html">fix wall/piston</A> command
+</P>
+<P><B>Default:</B>
+</P>
+<P>The keyword defaults are size = 0.0, freq = 0, units = lattice.  All
+added atoms are of type 1 unless the basis keyword is used.
+</P>
+</HTML>
diff --git a/doc/fix_atc.html b/doc/fix_atc.html
index fc3a49435f..86db400873 100644
--- a/doc/fix_atc.html
+++ b/doc/fix_atc.html
@@ -1,434 +1,258 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="fix-atc-command">
-<span id="index-0"></span><h1>fix atc command<a class="headerlink" href="#fix-atc-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix &lt;fixID&gt; &lt;group&gt; atc &lt;type&gt; &lt;parameter_file&gt;
-</pre></div>
-</div>
-<ul class="simple">
-<li>fixID = name of fix</li>
-<li>group = name of group fix is to be applied</li>
-<li>type = <em>thermal</em> or <em>two_temperature</em> or <em>hardy</em> or <em>field</em></li>
-</ul>
-<pre class="literal-block">
-<em>thermal</em> = thermal coupling with fields: temperature
- <em>two_temperature</em> = electron-phonon coupling with field: temperature and electron_temperature
- <em>hardy</em> = on-the-fly post-processing using kernel localization functions (see &quot;related&quot; section for possible fields)
- <em>field</em> = on-the-fly post-processing using mesh-based localization functions (see &quot;related&quot; section for possible fields)
-</pre>
-<ul class="simple">
-<li>parameter_file = name of the file with material parameters. Note: Neither hardy nor field requires a parameter file</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix AtC internal atc thermal Ar_thermal.dat
+
+
+<HR>
+
+<H3>fix atc command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix <fixID> <group> atc <type> <parameter_file> 
+</PRE>
+<LI>fixID = name of fix 
+
+<LI>group = name of group fix is to be applied 
+
+<LI>type = <I>thermal</I> or <I>two_temperature</I> or <I>hardy</I> or <I>field</I> 
+
+<PRE> <I>thermal</I> = thermal coupling with fields: temperature
+ <I>two_temperature</I> = electron-phonon coupling with field: temperature and electron_temperature
+ <I>hardy</I> = on-the-fly post-processing using kernel localization functions (see "related" section for possible fields) 
+ <I>field</I> = on-the-fly post-processing using mesh-based localization functions (see "related" section for possible fields) 
+</PRE>
+<LI>parameter_file = name of the file with material parameters. Note: Neither hardy nor field requires a parameter file 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix AtC internal atc thermal Ar_thermal.dat 
 fix AtC internal atc two_temperature Ar_ttm.mat
 fix AtC internal atc hardy
-fix AtC internal atc field
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This fix is the beginning to creating a coupled FE/MD simulation and/or an on-the-fly estimation of continuum fields. The coupled versions of this fix do Verlet integration and the post-processing does not. After instantiating this fix, several other fix_modify commands will be needed to set up the problem, e.g. define the finite element mesh and prescribe initial and boundary conditions.</p>
-<img alt="_images/atc_nanotube.jpg" class="align-center" src="_images/atc_nanotube.jpg" />
-<div class="highlight-python"><div class="highlight"><pre>The following coupling example is typical, but non-exhaustive:
- # ... commands to create and initialize the MD system
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre># initial fix to designate coupling type and group to apply it to
- # tag group physics material_file
- fix AtC internal atc thermal Ar_thermal.mat
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre># create a uniform 12 x 2 x 2 mesh that covers region contain the group
- # nx ny nz region periodicity
- fix_modify AtC mesh create 12 2 2 mdRegion f p p
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre># specify the control method for the type of coupling
- # physics control_type
- fix_modify AtC thermal control flux
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre># specify the initial values for the empirical field &quot;temperature&quot;
- # field node_group value
- fix_modify AtC initial temperature all 30
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre># create an output stream for nodal fields
- # filename output_frequency
- fix_modify AtC output atc_fe_output 100
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>run 1000
-</pre></div>
-</div>
-<p>likewise for this post-processing example:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="c"># ... commands to create and initialize the MD system</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre># initial fix to designate post-processing and the group to apply it to
- # no material file is allowed nor required
- fix AtC internal atc hardy
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre># for hardy fix, specific kernel function (function type and range) to # be used as a localization function
- fix AtC kernel quartic_sphere 10.0
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre># create a uniform 1 x 1 x 1 mesh that covers region contain the group
- # with periodicity this effectively creats a system average
- fix_modify AtC mesh create 1 1 1 box p p p
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre># change from default lagrangian map to eulerian
- # refreshed every 100 steps
- fix_modify AtC atom_element_map eulerian 100
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre># start with no field defined
- # add mass density, potential energy density, stress and temperature
- fix_modify AtC fields add density energy stress temperature
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre># create an output stream for nodal fields
- # filename output_frequency
- fix_modify AtC output nvtFE 100 text
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>run 1000
-</pre></div>
-</div>
-<dl class="docutils">
-<dt>the mesh&#8217;s linear interpolation functions can be used as the localization function</dt>
-<dd>by using the field option:</dd>
-</dl>
-<p>fix AtC internal atc field</p>
-<p>fix_modify AtC mesh create 1 1 1 box p p p</p>
-<p>...</p>
-<p>Note coupling and post-processing can be combined in the same simulations using separate fixes.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options relevant to this fix are listed below.  No global scalar or vector or per-atom quantities are stored by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>Thermal and two_temperature (coupling) types use a Verlet time-integration algorithm. The hardy type does not contain its own time-integrator and must be used with a separate fix that does contain one, e.g. nve, nvt, etc.</p>
-<ul class="simple">
-<li>Currently,</li>
-<li><ul class="first">
-<li>the coupling is restricted to thermal physics</li>
-</ul>
-</li>
-<li><ul class="first">
-<li>the FE computations are done in serial on each processor.</li>
-</ul>
-</li>
-</ul>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p>After specifying this fix in your input script, several other <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> commands are used to setup the problem, e.g. define the finite element mesh and prescribe initial and boundary conditions.</p>
-<p>fix_modify commands for setup:</p>
-<ul class="simple">
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">mesh</span> <span class="pre">create</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">mesh</span> <span class="pre">quadrature</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">mesh</span> <span class="pre">read</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">mesh</span> <span class="pre">write</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">mesh</span> <span class="pre">create_nodeset</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">mesh</span> <span class="pre">add_to_nodeset</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">mesh</span> <span class="pre">create_faceset</span> <span class="pre">box</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">mesh</span> <span class="pre">create_faceset</span> <span class="pre">plane</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">mesh</span> <span class="pre">create_elementset</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">mesh</span> <span class="pre">delete_elements</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">mesh</span> <span class="pre">nodeset_to_elementset</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">boundary</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">internal_quadrature</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">time_integration</span> <span class="pre">(thermal)</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">time_integration</span> <span class="pre">(momentum)</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">extrinsic</span> <span class="pre">electron_integration</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">internal_element_set</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">decomposition</span></code></li>
-</ul>
-<p>fix_modify commands for boundary and initial conditions:</p>
-<ul class="simple">
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">initial</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">fix</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">unfix</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">fix_flux</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">unfix_flux</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">source</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">remove_source</span></code></li>
-</ul>
-<p>fix_modify commands for control and filtering:</p>
-<ul class="simple">
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">control</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">control</span> <span class="pre">thermal</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">control</span> <span class="pre">thermal</span> <span class="pre">correction_max_iterations</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">control</span> <span class="pre">momentum</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">control</span> <span class="pre">localized_lambda</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">control</span> <span class="pre">lumped_lambda_solve</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">control</span> <span class="pre">mask_direction</span></code> control</li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">filter</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">filter</span> <span class="pre">scale</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">filter</span> <span class="pre">type</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">equilibrium_start</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">extrinsic</span> <span class="pre">exchange</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">poisson_solver</span></code></li>
-</ul>
-<p>fix_modify commands for output:</p>
-<ul class="simple">
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">output</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">output</span> <span class="pre">nodeset</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">output</span> <span class="pre">elementset</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">output</span> <span class="pre">boundary_integral</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">output</span> <span class="pre">contour_integral</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">mesh</span> <span class="pre">output</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">write_restart</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">read_restart</span></code></li>
-</ul>
-<p>fix_modify commands for post-processing:</p>
-<ul class="simple">
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">kernel</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">fields</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">grdients</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">rates</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">computes</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">on_the_fly</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">pair_interactions/bond_interactions</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">sample_frequency</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">set</span></code></li>
-</ul>
-<p>miscellaneous fix_modify commands:</p>
-<ul class="simple">
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">atom_element_map</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">atom_weight</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">write_atom_weights</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">reset_time</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">reset_atomic_reference_positions</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">fe_md_boundary</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">boundary_faceset</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">consistent_fe_initialization</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">mass_matrix</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">material</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">atomic_charge</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">source_integration</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">temperature_definition</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">track_displacement</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">boundary_dynamics</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">add_species</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">add_molecule</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">remove_species</span></code></li>
-<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">remove_molecule</span></code></li>
-</ul>
-<p>Note: a set of example input files with the attendant material files are included with this package</p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>None</p>
-<hr class="docutils" />
-<p>For detailed exposition of the theory and algorithms please see:</p>
-<p id="wagner"><strong>(Wagner)</strong> Wagner, GJ; Jones, RE; Templeton, JA; Parks, MA, &#8220;An atomistic-to-continuum coupling method for heat transfer in solids.&#8221; Special Issue of Computer Methods and Applied Mechanics (2008) 197:3351.</p>
-<p id="zimmeman2004"><strong>(Zimmerman2004)</strong> Zimmerman, JA; Webb, EB; Hoyt, JJ;. Jones, RE; Klein, PA; Bammann, DJ, &#8220;Calculation of stress in atomistic simulation.&#8221; Special Issue of Modelling and Simulation in Materials Science and Engineering (2004), 12:S319.</p>
-<p id="zimmerman2010"><strong>(Zimmerman2010)</strong> Zimmerman, JA; Jones, RE; Templeton, JA, &#8220;A material frame approach for evaluating continuum variables in atomistic simulations.&#8221; Journal of Computational Physics (2010), 229:2364.</p>
-<p id="templeton2010"><strong>(Templeton2010)</strong> Templeton, JA; Jones, RE; Wagner, GJ, &#8220;Application of a field-based method to spatially varying thermal transport problems in molecular dynamics.&#8221; Modelling and Simulation in Materials Science and Engineering (2010), 18:085007.</p>
-<p id="jones"><strong>(Jones)</strong> Jones, RE; Templeton, JA; Wagner, GJ; Olmsted, D; Modine, JA, &#8220;Electron transport enhanced molecular dynamics for metals and semi-metals.&#8221; International Journal for Numerical Methods in Engineering (2010), 83:940.</p>
-<p id="templeton2011"><strong>(Templeton2011)</strong> Templeton, JA; Jones, RE; Lee, JW; Zimmerman, JA; Wong, BM, &#8220;A long-range electric field solver for molecular dynamics based on atomistic-to-continuum modeling.&#8221; Journal of Chemical Theory and Computation (2011), 7:1736.</p>
-<p id="mandadapu"><strong>(Mandadapu)</strong> Mandadapu, KK; Templeton, JA; Lee, JW, &#8220;Polarization as a field variable from molecular dynamics simulations.&#8221; Journal of Chemical Physics (2013), 139:054115.</p>
-<p>Please refer to the standard finite element (FE) texts, e.g. T.J.R Hughes &#8221; The finite element method &#8221;, Dover 2003, for the basics of FE simulation.</p>
-</div>
-</div>
+fix AtC internal atc field 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This fix is the beginning to creating a coupled FE/MD simulation and/or an on-the-fly estimation of continuum fields. The coupled versions of this fix do Verlet integration and the post-processing does not. After instantiating this fix, several other fix_modify commands will be needed to set up the problem, e.g. define the finite element mesh and prescribe initial and boundary conditions.
+</P>
+<CENTER><IMG SRC = "JPG/atc_nanotube.jpg">
+</CENTER>
+<PRE>The following coupling example is typical, but non-exhaustive:
+ # ... commands to create and initialize the MD system 
+</PRE>
+<PRE> # initial fix to designate coupling type and group to apply it to 
+ # tag group physics material_file 
+ fix AtC internal atc thermal Ar_thermal.mat 
+</PRE>
+<PRE> # create a uniform 12 x 2 x 2 mesh that covers region contain the group 
+ # nx ny nz region periodicity 
+ fix_modify AtC mesh create 12 2 2 mdRegion f p p 
+</PRE>
+<PRE> # specify the control method for the type of coupling 
+ # physics control_type 
+ fix_modify AtC thermal control flux 
+</PRE>
+<PRE> # specify the initial values for the empirical field "temperature" 
+ # field node_group value 
+ fix_modify AtC initial temperature all 30 
+</PRE>
+<PRE> # create an output stream for nodal fields 
+ # filename output_frequency 
+ fix_modify AtC output atc_fe_output 100 
+</PRE>
+<PRE> run 1000 
+</PRE>
+<P>likewise for this post-processing example: 
+</P>
+<PRE> # ... commands to create and initialize the MD system 
+</PRE>
+<PRE> # initial fix to designate post-processing and the group to apply it to 
+ # no material file is allowed nor required 
+ fix AtC internal atc hardy 
+</PRE>
+<PRE> # for hardy fix, specific kernel function (function type and range) to # be used as a localization function 
+ fix AtC kernel quartic_sphere 10.0 
+</PRE>
+<PRE> # create a uniform 1 x 1 x 1 mesh that covers region contain the group 
+ # with periodicity this effectively creats a system average 
+ fix_modify AtC mesh create 1 1 1 box p p p 
+</PRE>
+<PRE> # change from default lagrangian map to eulerian 
+ # refreshed every 100 steps 
+ fix_modify AtC atom_element_map eulerian 100 
+</PRE>
+<PRE> # start with no field defined 
+ # add mass density, potential energy density, stress and temperature 
+ fix_modify AtC fields add density energy stress temperature 
+</PRE>
+<PRE> # create an output stream for nodal fields 
+ # filename output_frequency 
+ fix_modify AtC output nvtFE 100 text 
+</PRE>
+<PRE> run 1000 
+</PRE>
+<P>the mesh's linear interpolation functions can be used as the localization function 
+ by using the field option: 
+</P>
+<P> fix AtC internal atc field 
+</P>
+<P> fix_modify AtC mesh create 1 1 1 box p p p 
+</P>
+<P> ... 
+</P>
+<P>Note coupling and post-processing can be combined in the same simulations using separate fixes. 
+</P>
+<HR>
 
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart files</A>.  The <A HREF = "fix_modify.html">fix_modify</A> options relevant to this fix are listed below.  No global scalar or vector or per-atom quantities are stored by this fix for access by various <A HREF = "Section_howto.html#howto_15">output commands</A>.  No parameter of this fix can be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>Thermal and two_temperature (coupling) types use a Verlet time-integration algorithm. The hardy type does not contain its own time-integrator and must be used with a separate fix that does contain one, e.g. nve, nvt, etc. 
+</P>
+<UL><LI>Currently, 
+<LI>- the coupling is restricted to thermal physics 
+<LI>- the FE computations are done in serial on each processor. 
+</UL>
+<P><B>Related commands:</B>
+</P>
+<P>After specifying this fix in your input script, several other <A HREF = "fix_modify.html">fix_modify</A> commands are used to setup the problem, e.g. define the finite element mesh and prescribe initial and boundary conditions.
+</P>
+<P>fix_modify commands for setup: 
+</P>
+<UL><LI><A HREF = "USER/atc/man_mesh_create.html">fix_modify AtC mesh create</A>
+<LI><A HREF = "USER/atc/man_mesh_quadrature.html">fix_modify AtC mesh quadrature</A>
+<LI><A HREF = "USER/atc/man_mesh_read.html">fix_modify AtC mesh read</A>
+<LI><A HREF = "USER/atc/man_mesh_write.html">fix_modify AtC mesh write</A>
+<LI><A HREF = "USER/atc/man_mesh_create_nodeset.html">fix_modify AtC mesh create_nodeset</A>
+<LI><A HREF = "USER/atc/man_mesh_add_to_nodeset.html">fix_modify AtC mesh add_to_nodeset</A>
+<LI><A HREF = "USER/atc/man_mesh_create_faceset_box.html">fix_modify AtC mesh create_faceset box</A>
+<LI><A HREF = "USER/atc/man_mesh_create_faceset_plane.html">fix_modify AtC mesh create_faceset plane</A>
+<LI><A HREF = "USER/atc/man_mesh_create_elementset.html">fix_modify AtC mesh create_elementset</A>
+<LI><A HREF = "USER/atc/man_mesh_delete_elements.html">fix_modify AtC mesh delete_elements</A>
+<LI><A HREF = "USER/atc/man_mesh_nodeset_to_elementset.html">fix_modify AtC mesh nodeset_to_elementset</A>
+<LI><A HREF = "USER/atc/man_boundary.html">fix_modify AtC boundary</A>
+<LI><A HREF = "USER/atc/man_internal_quadrature.html">fix_modify AtC internal_quadrature</A>
+<LI><A HREF = "USER/atc/man_thermal_time_integration.html">fix_modify AtC time_integration (thermal)</A>
+<LI><A HREF = "USER/atc/man_momentum_time_integration.html">fix_modify AtC time_integration (momentum)</A>
+<LI><A HREF = "USER/atc/man_electron_integration.html">fix_modify AtC extrinsic electron_integration</A>
+<LI><A HREF = "USER/atc/man_internal_element_set.html">fix_modify AtC internal_element_set</A>
+<LI><A HREF = "USER/atc/man_decomposition.html">fix_modify AtC decomposition</A> 
+</UL>
+<P>fix_modify commands for boundary and initial conditions:
+</P>
+<UL><LI><A HREF = "USER/atc/man_initial.html">fix_modify AtC initial</A>
+<LI><A HREF = "USER/atc/man_fix_nodes.html">fix_modify AtC fix</A>
+<LI><A HREF = "USER/atc/man_unfix_nodes.html">fix_modify AtC unfix</A>
+<LI><A HREF = "USER/atc/man_fix_flux.html">fix_modify AtC fix_flux</A>
+<LI><A HREF = "USER/atc/man_unfix_flux.html">fix_modify AtC unfix_flux</A>
+<LI><A HREF = "USER/atc/man_source.html">fix_modify AtC source</A>
+<LI><A HREF = "USER/atc/man_remove_source.html">fix_modify AtC remove_source</A> 
+</UL>
+<P>fix_modify commands for control and filtering: 
+</P>
+<UL><LI><A HREF = "USER/atc/man_control.html">fix_modify AtC control</A>
+<LI><A HREF = "USER/atc/man_control_thermal.html">fix_modify AtC control thermal</A>
+<LI><A HREF = "USER/atc/man_control_thermal_correction_max_iterations.html">fix_modify AtC control thermal correction_max_iterations</A>
+<LI><A HREF = "USER/atc/man_control_momentum.html">fix_modify AtC control momentum</A>
+<LI><A HREF = "USER/atc/man_localized_lambda.html">fix_modify AtC control localized_lambda</A>
+<LI><A HREF = "USER/atc/man_lumped_lambda_solve.html">fix_modify AtC control lumped_lambda_solve</A>
+<LI><A HREF = "USER/atc/man_mask_direction.html">fix_modify AtC control mask_direction</A> control
+<LI><A HREF = "USER/atc/man_time_filter.html">fix_modify AtC filter</A>
+<LI><A HREF = "USER/atc/man_filter_scale.html">fix_modify AtC filter scale</A>
+<LI><A HREF = "USER/atc/man_filter_type.html">fix_modify AtC filter type</A>
+<LI><A HREF = "USER/atc/man_equilibrium_start.html">fix_modify AtC equilibrium_start</A>
+<LI><A HREF = "USER/atc/man_extrinsic_exchange.html">fix_modify AtC extrinsic exchange</A>
+<LI><A HREF = "USER/atc/man_poisson_solver.html">fix_modify AtC poisson_solver</A> 
+</UL>
+<P>fix_modify commands for output: 
+</P>
+<UL><LI><A HREF = "USER/atc/man_output.html">fix_modify AtC output</A>
+<LI><A HREF = "USER/atc/man_output_nodeset.html">fix_modify AtC output nodeset</A>
+<LI><A HREF = "USER/atc/man_output_elementset.html">fix_modify AtC output elementset</A>
+<LI><A HREF = "USER/atc/man_boundary_integral.html">fix_modify AtC output boundary_integral</A>
+<LI><A HREF = "USER/atc/man_contour_integral.html">fix_modify AtC output contour_integral</A>
+<LI><A HREF = "USER/atc/man_mesh_output.html">fix_modify AtC mesh output</A>
+<LI><A HREF = "USER/atc/man_write_restart.html">fix_modify AtC write_restart</A>
+<LI><A HREF = "USER/atc/man_read_restart.html">fix_modify AtC read_restart</A> 
+</UL>
+<P>fix_modify commands for post-processing: 
+</P>
+<UL><LI><A HREF = "USER/atc/man_hardy_kernel.html">fix_modify AtC kernel</A>
+<LI><A HREF = "USER/atc/man_hardy_fields.html">fix_modify AtC fields</A>
+<LI><A HREF = "USER/atc/man_hardy_gradients.html">fix_modify AtC grdients</A>
+<LI><A HREF = "USER/atc/man_hardy_rates.html">fix_modify AtC rates</A>
+<LI><A HREF = "USER/atc/man_hardy_computes.html">fix_modify AtC computes</A>
+<LI><A HREF = "USER/atc/man_hardy_on_the_fly.html">fix_modify AtC on_the_fly</A>
+<LI><A HREF = "USER/atc/man_pair_interactions.html">fix_modify AtC pair_interactions/bond_interactions</A>
+<LI><A HREF = "USER/atc/man_sample_frequency.html">fix_modify AtC sample_frequency</A>
+<LI><A HREF = "USER/atc/man_set.html">fix_modify AtC set</A> 
+</UL>
+<P>miscellaneous fix_modify commands: 
+</P>
+<UL><LI><A HREF = "USER/atc/man_atom_element_map.html">fix_modify AtC atom_element_map</A>
+<LI><A HREF = "USER/atc/man_atom_weight.html">fix_modify AtC atom_weight</A>
+<LI><A HREF = "USER/atc/man_write_atom_weights.html">fix_modify AtC write_atom_weights</A>
+<LI><A HREF = "USER/atc/man_reset_time.html">fix_modify AtC reset_time</A>
+<LI><A HREF = "USER/atc/man_reset_atomic_reference_positions.html">fix_modify AtC reset_atomic_reference_positions</A>
+<LI><A HREF = "USER/atc/man_fe_md_boundary.html">fix_modify AtC fe_md_boundary</A>
+<LI><A HREF = "USER/atc/man_boundary_faceset.html">fix_modify AtC boundary_faceset</A>
+<LI><A HREF = "USER/atc/man_consistent_fe_initialization.html">fix_modify AtC consistent_fe_initialization</A>
+<LI><A HREF = "USER/atc/man_mass_matrix.html">fix_modify AtC mass_matrix</A>
+<LI><A HREF = "USER/atc/man_material.html">fix_modify AtC material</A>
+<LI><A HREF = "USER/atc/man_atomic_charge.html">fix_modify AtC atomic_charge</A>
+<LI><A HREF = "USER/atc/man_source_integration.html">fix_modify AtC source_integration</A>
+<LI><A HREF = "USER/atc/man_temperature_definition.html">fix_modify AtC temperature_definition</A>
+<LI><A HREF = "USER/atc/man_track_displacement.html">fix_modify AtC track_displacement</A>
+<LI><A HREF = "USER/atc/man_boundary_dynamics.html">fix_modify AtC boundary_dynamics</A>
+<LI><A HREF = "USER/atc/man_add_species.html">fix_modify AtC add_species</A>
+<LI><A HREF = "USER/atc/man_add_molecule.html">fix_modify AtC add_molecule</A>
+<LI><A HREF = "USER/atc/man_remove_species.html">fix_modify AtC remove_species</A>
+<LI><A HREF = "USER/atc/man_remove_molecule.html">fix_modify AtC remove_molecule</A> 
+</UL>
+<P>Note: a set of example input files with the attendant material files are included with this package 
+</P>
+<P><B>Default:</B>
+None 
+</P>
+<HR>
 
-           </div>
-          </div>
-          <footer>
-  
+<P>For detailed exposition of the theory and algorithms please see:
+</P>
+<A NAME = "Wagner"></A>
 
-  <hr/>
+<P><B>(Wagner)</B> Wagner, GJ; Jones, RE; Templeton, JA; Parks, MA, "An atomistic-to-continuum coupling method for heat transfer in solids." Special Issue of Computer Methods and Applied Mechanics (2008) 197:3351. 
+</P>
+<A NAME = "Zimmeman2004"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+<P><B>(Zimmerman2004)</B> Zimmerman, JA; Webb, EB; Hoyt, JJ;. Jones, RE; Klein, PA; Bammann, DJ, "Calculation of stress in atomistic simulation." Special Issue of Modelling and Simulation in Materials Science and Engineering (2004), 12:S319. 
+</P>
+<A NAME = "Zimmerman2010"></A>
 
-</footer>
+<P><B>(Zimmerman2010)</B> Zimmerman, JA; Jones, RE; Templeton, JA, "A material frame approach for evaluating continuum variables in atomistic simulations." Journal of Computational Physics (2010), 229:2364. 
+</P>
+<A NAME = "Templeton2010"></A>
 
-        </div>
-      </div>
+<P><B>(Templeton2010)</B> Templeton, JA; Jones, RE; Wagner, GJ, "Application of a field-based method to spatially varying thermal transport problems in molecular dynamics." Modelling and Simulation in Materials Science and Engineering (2010), 18:085007. 
+</P>
+<A NAME = "Jones"></A>
 
-    </section>
+<P><B>(Jones)</B> Jones, RE; Templeton, JA; Wagner, GJ; Olmsted, D; Modine, JA, "Electron transport enhanced molecular dynamics for metals and semi-metals." International Journal for Numerical Methods in Engineering (2010), 83:940. 
+</P>
+<A NAME = "Templeton2011"></A>
 
-  </div>
-  
+<P><B>(Templeton2011)</B> Templeton, JA; Jones, RE; Lee, JW; Zimmerman, JA; Wong, BM, "A long-range electric field solver for molecular dynamics based on atomistic-to-continuum modeling." Journal of Chemical Theory and Computation (2011), 7:1736. 
+</P>
+<A NAME = "Mandadapu"></A>
 
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
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+<P><B>(Mandadapu)</B> Mandadapu, KK; Templeton, JA; Lee, JW, "Polarization as a field variable from molecular dynamics simulations." Journal of Chemical Physics (2013), 139:054115. 
+</P>
+<P>Please refer to the standard finite element (FE) texts, e.g. T.J.R Hughes " The finite element method ", Dover 2003, for the basics of FE simulation.
+</P>
+</HTML>
diff --git a/doc/fix_atom_swap.html b/doc/fix_atom_swap.html
index db6450a67d..739845a391 100644
--- a/doc/fix_atom_swap.html
+++ b/doc/fix_atom_swap.html
@@ -1,206 +1,100 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="fix-atom-swap-command">
-<span id="index-0"></span><h1>fix atom/swap command<a class="headerlink" href="#fix-atom-swap-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID atom/swap N X seed T keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>atom/swap = style name of this fix command</li>
-<li>N = invoke this fix every N steps</li>
-<li>X = number of swaps to attempt every N steps</li>
-<li>seed = random # seed (positive integer)</li>
-<li>T = scaling temperature of the MC swaps (temperature units)</li>
-<li>one or more keyword/value pairs may be appended to args</li>
-<li>keyword = <em>types</em> or <em>delta_mu</em> or <em>ke</em> or <em>semi-grand</em> or <em>region</em></li>
-</ul>
-<pre class="literal-block">
-<em>types</em> values = two or more atom types
-  <em>delta_mu</em> values = number_of_types-1 relative chemical potentials (energy units)
-  <em>ke</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = no conservation of kinetic energy after atom swaps
-    <em>yes</em> = kinetic energy is conserved after atom swaps
-  <em>semi-grand</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = particle type counts and fractions conserved
-    <em>yes</em> = semi-grand canonical ensemble, particle fractions not conserved
-  <em>region</em> value = region-ID
-    region-ID = ID of region to use as an exchange/move volume
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 2 all atom/swap 1 1 29494 300.0 ke no types 1 2
-fix myFix all atom/swap 100 1 12345 298.0 region my_swap_region types 5 6
-fix SGMC all atom/swap 1 100 345 1.0 semi-grand yes types 1 2 3 delta_mu 4.3 -5.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This fix performs Monte Carlo swaps of atoms of one given atom type
+
+
+<HR>
+
+<H3>fix atom/swap command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID atom/swap N X seed T keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>atom/swap = style name of this fix command 
+
+<LI>N = invoke this fix every N steps 
+
+<LI>X = number of swaps to attempt every N steps 
+
+<LI>seed = random # seed (positive integer) 
+
+<LI>T = scaling temperature of the MC swaps (temperature units) 
+
+<LI>one or more keyword/value pairs may be appended to args 
+
+<LI>keyword = <I>types</I> or <I>delta_mu</I> or <I>ke</I> or <I>semi-grand</I> or <I>region</I> 
+
+<PRE>  <I>types</I> values = two or more atom types
+  <I>delta_mu</I> values = number_of_types-1 relative chemical potentials (energy units)
+  <I>ke</I> value = <I>no</I> or <I>yes</I>
+    <I>no</I> = no conservation of kinetic energy after atom swaps
+    <I>yes</I> = kinetic energy is conserved after atom swaps
+  <I>semi-grand</I> value = <I>no</I> or <I>yes</I>
+    <I>no</I> = particle type counts and fractions conserved
+    <I>yes</I> = semi-grand canonical ensemble, particle fractions not conserved
+  <I>region</I> value = region-ID
+    region-ID = ID of region to use as an exchange/move volume 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 2 all atom/swap 1 1 29494 300.0 ke no types 1 2
+fix myFix all atom/swap 100 1 12345 298.0 region my_swap_region types 5 6 
+fix SGMC all atom/swap 1 100 345 1.0 semi-grand yes types 1 2 3 delta_mu 4.3 -5.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This fix performs Monte Carlo swaps of atoms of one given atom type
 with atoms of the other given atom types. The specified T is used in
-the Metropolis criterion dictating swap probabilities.</p>
-<p>Perform X swaps of atoms of one type with atoms of another type
+the Metropolis criterion dictating swap probabilities.
+</P>
+<P>Perform X swaps of atoms of one type with atoms of another type
 according to a Monte Carlo probability. Swap candidates must be in the
 fix group, must be in the region (if specified), and must be of one of
 the listed types. Swaps are attempted between candidates that are
 chosen randomly with equal probability among the candidate
 atoms. Swaps are not attempted between atoms of the same type since
-nothing would happen.</p>
-<p>All atoms in the simulation domain can be moved using regular time
-integration displacements, e.g. via <code class="xref doc docutils literal"><span class="pre">fix_nvt</span></code>, resulting
+nothing would happen.
+</P>
+<P>All atoms in the simulation domain can be moved using regular time
+integration displacements, e.g. via <A HREF = "fix_nvt.html">fix_nvt</A>, resulting
 in a hybrid MC+MD simulation. A smaller-than-usual timestep size may
 be needed when running such a hybrid simulation, especially if the
-swapped atoms are not well equilibrated.</p>
-<p>The <em>types</em> keyword is required. At least two atom types must be
-specified.</p>
-<p>The <em>ke</em> keyword can be set to <em>no</em> to turn off kinetic energy
-conservation for swaps. The default is <em>yes</em>, which means that swapped
+swapped atoms are not well equilibrated.
+</P>
+<P>The <I>types</I> keyword is required. At least two atom types must be
+specified.
+</P>
+<P>The <I>ke</I> keyword can be set to <I>no</I> to turn off kinetic energy
+conservation for swaps. The default is <I>yes</I>, which means that swapped
 atoms have their velocities scaled by the ratio of the masses of the
 swapped atom types. This ensures that the kinetic energy of each atom
 is the same after the swap as it was before the swap, even though the
-atom masses have changed.</p>
-<p>The <em>semi-grand</em> keyword can be set to <em>yes</em> to switch to the
-semi-grand canonical ensemble as discussed in <a class="reference internal" href="#sadigh"><span>(Sadigh)</span></a>. This
+atom masses have changed.
+</P>
+<P>The <I>semi-grand</I> keyword can be set to <I>yes</I> to switch to the
+semi-grand canonical ensemble as discussed in <A HREF = "#Sadigh">(Sadigh)</A>. This
 means that the total number of each particle type does not need to be
-conserved. The default is <em>no</em>, which means that the only kind of swap
+conserved. The default is <I>no</I>, which means that the only kind of swap
 allowed exchanges an atom of one type with an atom of a different
 given type. In other words, the relative mole fractions of the swapped
 atoms remains constant. Whereas in the semi-grand canonical ensemble,
 the composition of the system can change. Note that when using
-<em>semi-grand</em>, all atoms in the fix group are eligible for attempted
+<I>semi-grand</I>, all atoms in the fix group are eligible for attempted
 conversion to one of the given types, even if its current type is not
 one of the given types. An attempt is made to switch the selected atom
-to one of the listed <em>types</em> with equal probability. Acceptance of
-each attempt depends upon the Metropolis criterion.</p>
-<p>The <em>delta_mu</em> keyword allows users to specify non-zero chemical
+to one of the listed <I>types</I> with equal probability. Acceptance of
+each attempt depends upon the Metropolis criterion.
+</P>
+<P>The <I>delta_mu</I> keyword allows users to specify non-zero chemical
 potentials for each of the atom types. All chemical potentials are
 relative to the first atom type, so no value is given for the first
 atom type. These parameters are useful for semi-grand canonical
@@ -208,148 +102,98 @@ ensemble simulations where it may be desirable to actively control the
 composition of the system. When given, there must be ntypes-1 values
 given, where ntypes is the number of atom types in the simulated
 system. Note that a value for delta_mu is required for all atom types
-when using <em>semi-grand</em>, even for atom types not listed following the
-<em>types</em> keyword. This is because when using <em>semi-grand</em>, it is
+when using <I>semi-grand</I>, even for atom types not listed following the
+<I>types</I> keyword. This is because when using <I>semi-grand</I>, it is
 possible that any of the atom types in the system could be part of the
 fix group and therefore are eligible for swapping to one of the listed
-atom types.</p>
-<p>This command may optionally use the <em>region</em> keyword to define swap
+atom types.
+</P>
+<P>This command may optionally use the <I>region</I> keyword to define swap
 volume.  The specified region must have been previously defined with a
-<a class="reference internal" href="region.html"><em>region</em></a> command.  It must be defined with side = <em>in</em>.
+<A HREF = "region.html">region</A> command.  It must be defined with side = <I>in</I>.
 Swap attempts occur only between atoms that are both within the
-specified region. Swaps are not otherwise attempted.</p>
-<p>You should ensure you do not swap atoms belonging to a molecule, or
+specified region. Swaps are not otherwise attempted.
+</P>
+<P>You should ensure you do not swap atoms belonging to a molecule, or
 LAMMPS will soon generate an error when it tries to find those atoms.
 LAMMPS will warn you if any of the atoms eligible for swapping have a
 non-zero molecule ID, but does not check for this at the time of
-swapping.</p>
-<p>This fix checks to ensure all atoms of the given types have the same
-atomic charge. LAMMPS doesn&#8217;t enforce this in general, but it is
+swapping.
+</P>
+<P>This fix checks to ensure all atoms of the given types have the same
+atomic charge. LAMMPS doesn't enforce this in general, but it is
 needed for this fix to simplify the swapping procedure. Successful
-swaps will swap the atom type and charge of the swapped atoms.</p>
-<p>Since this fix computes total potential energies before and after
+swaps will swap the atom type and charge of the swapped atoms.
+</P>
+<P>Since this fix computes total potential energies before and after
 proposed swaps, so even complicated potential energy calculations are
-OK, including the following:</p>
-<ul class="simple">
-<li>long-range electrostatics (kspace)</li>
-<li>many body pair styles</li>
-<li>hybrid pair styles</li>
-<li>eam pair styles</li>
-<li>triclinic systems</li>
-<li>need to include potential energy contributions from other fixes</li>
-</ul>
-<p>Some fixes have an associated potential energy. Examples of such fixes
-include: <a class="reference internal" href="fix_efield.html"><em>efield</em></a>, <a class="reference internal" href="fix_gravity.html"><em>gravity</em></a>,
-<a class="reference internal" href="fix_addforce.html"><em>addforce</em></a>, <a class="reference internal" href="fix_langevin.html"><em>langevin</em></a>,
-<a class="reference internal" href="fix_restrain.html"><em>restrain</em></a>, <a class="reference internal" href="fix_temp_berendsen.html"><em>temp/berendsen</em></a>,
-<a class="reference internal" href="fix_temp_rescale.html"><em>temp/rescale</em></a>, and <a class="reference internal" href="fix_wall.html"><em>wall fixes</em></a>.
-For that energy to be included in the total potential energy of the
+OK, including the following:
+</P>
+<UL><LI>  long-range electrostatics (kspace)
+<LI>  many body pair styles
+<LI>  hybrid pair styles
+<LI>  eam pair styles
+<LI>  triclinic systems 
+<LI>  need to include potential energy contributions from other fixes 
+</UL>
+<P>Some fixes have an associated potential energy. Examples of such fixes
+include: <A HREF = "fix_efield.html">efield</A>, <A HREF = "fix_gravity.html">gravity</A>, 
+<A HREF = "fix_addforce.html">addforce</A>, <A HREF = "fix_langevin.html">langevin</A>, 
+<A HREF = "fix_restrain.html">restrain</A>, <A HREF = "fix_temp_berendsen.html">temp/berendsen</A>, 
+<A HREF = "fix_temp_rescale.html">temp/rescale</A>, and <A HREF = "fix_wall.html">wall fixes</A>. 
+For that energy to be included in the total potential energy of the 
 system (the quantity used when performing GCMC moves),
-you MUST enable the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option for
-that fix.  The doc pages for individual <a class="reference internal" href="fix.html"><em>fix</em></a> commands
-specify if this should be done.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>This fix writes the state of the fix to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  This includes information about the random
+you MUST enable the <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option for
+that fix.  The doc pages for individual <A HREF = "fix.html">fix</A> commands
+specify if this should be done.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>This fix writes the state of the fix to <A HREF = "restart.html">binary restart
+files</A>.  This includes information about the random
 number generator seed, the next timestep for MC exchanges, etc.  See
-the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for info on how to
+the <A HREF = "read_restart.html">read_restart</A> command for info on how to
 re-specify a fix in an input script that reads a restart file, so that
-the operation of the fix continues in an uninterrupted fashion.</p>
-<p>None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options are relevant to this
-fix.</p>
-<p>This fix computes a global vector of length 2, which can be accessed
-by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The vector
-values are the following global cumulative quantities:</p>
-<ul class="simple">
-<li>1 = swap attempts</li>
-<li>2 = swap successes</li>
-</ul>
-<p>The vector values calculated by this fix are &#8220;extensive&#8221;.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the MC package.  It is only enabled if LAMMPS was
-built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><code class="xref doc docutils literal"><span class="pre">fix_nvt</span></code>, <a class="reference internal" href="neighbor.html"><em>neighbor</em></a>,
-<a class="reference internal" href="fix_deposit.html"><em>fix_deposit</em></a>, <a class="reference internal" href="fix_evaporate.html"><em>fix_evaporate</em></a>,
-<a class="reference internal" href="delete_atoms.html"><em>delete_atoms</em></a>, <a class="reference internal" href="fix_gcmc.html"><em>fix_gcmc</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are ke = yes, semi-grand = no, delta_mu = 0.0 for
-all atom types.</p>
-<hr class="docutils" />
-<p id="sadigh"><strong>(Sadigh)</strong> B Sadigh, P Erhart, A Stukowski, A Caro, E Martinez, and
-L Zepeda-Ruiz, Phys. Rev. B, 85, 184203 (2012).</p>
-</div>
-</div>
+the operation of the fix continues in an uninterrupted fashion.
+</P>
+<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
+fix.
+</P>
+<P>This fix computes a global vector of length 2, which can be accessed
+by various <A HREF = "Section_howto.html#howto_15">output commands</A>.  The vector
+values are the following global cumulative quantities:
+</P>
+<UL><LI>1 = swap attempts
+<LI>2 = swap successes 
+</UL>
+<P>The vector values calculated by this fix are "extensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the MC package.  It is only enabled if LAMMPS was
+built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nvt.html">fix_nvt</A>, <A HREF = "neighbor.html">neighbor</A>, 
+<A HREF = "fix_deposit.html">fix_deposit</A>, <A HREF = "fix_evaporate.html">fix_evaporate</A>,
+<A HREF = "delete_atoms.html">delete_atoms</A>, <A HREF = "fix_gcmc.html">fix_gcmc</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are ke = yes, semi-grand = no, delta_mu = 0.0 for 
+all atom types.
+</P>
+<HR>
 
+<A NAME = "Sadigh"></A>
 
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+<P><B>(Sadigh)</B> B Sadigh, P Erhart, A Stukowski, A Caro, E Martinez, and 
+L Zepeda-Ruiz, Phys. Rev. B, 85, 184203 (2012).
+</P>
+</HTML>
diff --git a/doc/fix_ave_atom.html b/doc/fix_ave_atom.html
index 5efc53bd23..f80025c8f9 100644
--- a/doc/fix_ave_atom.html
+++ b/doc/fix_ave_atom.html
@@ -1,320 +1,165 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-ave-atom-command">
-<span id="index-0"></span><h1>fix ave/atom command<a class="headerlink" href="#fix-ave-atom-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID ave/atom Nevery Nrepeat Nfreq value1 value2 ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>ave/atom = style name of this fix command</li>
-<li>Nevery = use input values every this many timesteps</li>
-<li>Nrepeat = # of times to use input values for calculating averages</li>
-<li>Nfreq = calculate averages every this many timesteps
-one or more input values can be listed</li>
-<li>value = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[i], f_ID, f_ID[i], v_name</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>x,y,z,vx,vy,vz,fx,fy,fz = atom attribute (position, velocity, force component)
+
+
+<HR>
+
+<H3>fix ave/atom command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID ave/atom Nevery Nrepeat Nfreq value1 value2 ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>ave/atom = style name of this fix command 
+
+<LI>Nevery = use input values every this many timesteps 
+
+<LI>Nrepeat = # of times to use input values for calculating averages 
+
+<LI>Nfreq = calculate averages every this many timesteps
+one or more input values can be listed 
+
+<LI>value = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[i], f_ID, f_ID[i], v_name 
+
+<PRE>  x,y,z,vx,vy,vz,fx,fy,fz = atom attribute (position, velocity, force component)
   c_ID = per-atom vector calculated by a compute with ID
   c_ID[I] = Ith column of per-atom array calculated by a compute with ID
   f_ID = per-atom vector calculated by a fix with ID
   f_ID[I] = Ith column of per-atom array calculated by a fix with ID
-  v_name = per-atom vector calculated by an atom-style variable with name
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all ave/atom 1 100 100 vx vy vz
-fix 1 all ave/atom 10 20 1000 c_my_stress[1]
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Use one or more per-atom vectors as inputs every few timesteps, and
+  v_name = per-atom vector calculated by an atom-style variable with name 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all ave/atom 1 100 100 vx vy vz
+fix 1 all ave/atom 10 20 1000 c_my_stress[1] 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Use one or more per-atom vectors as inputs every few timesteps, and
 average them atom by atom over longer timescales.  The resulting
-per-atom averages can be used by other <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a> such as the <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a> or <a class="reference internal" href="dump.html"><em>dump custom</em></a> commands.</p>
-<p>The group specified with the command means only atoms within the group
+per-atom averages can be used by other <A HREF = "Section_howto.html#howto_15">output
+commands</A> such as the <A HREF = "fix_ave_spatial.html">fix
+ave/spatial</A> or <A HREF = "dump.html">dump custom</A> commands.
+</P>
+<P>The group specified with the command means only atoms within the group
 have their averages computed.  Results are set to 0.0 for atoms not in
-the group.</p>
-<p>Each input value can be an atom attribute (position, velocity, force
-component) or can be the result of a <a class="reference internal" href="compute.html"><em>compute</em></a> or
-<a class="reference internal" href="fix.html"><em>fix</em></a> or the evaluation of an atom-style
-<a class="reference internal" href="variable.html"><em>variable</em></a>.  In the latter cases, the compute, fix, or
+the group.
+</P>
+<P>Each input value can be an atom attribute (position, velocity, force
+component) or can be the result of a <A HREF = "compute.html">compute</A> or
+<A HREF = "fix.html">fix</A> or the evaluation of an atom-style
+<A HREF = "variable.html">variable</A>.  In the latter cases, the compute, fix, or
 variable must produce a per-atom vector, not a global quantity or
 local quantity.  If you wish to time-average global quantities from a
-compute, fix, or variable, then see the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command.</p>
-<p><a class="reference internal" href="compute.html"><em>Computes</em></a> that produce per-atom vectors or arrays are
-those which have the word <em>atom</em> in their style name.  See the doc
-pages for individual <a class="reference internal" href="fix.html"><em>fixes</em></a> to determine which ones produce
-per-atom vectors or arrays.  <a class="reference internal" href="variable.html"><em>Variables</em></a> of style <em>atom</em>
+compute, fix, or variable, then see the <A HREF = "fix_ave_time.html">fix
+ave/time</A> command.
+</P>
+<P><A HREF = "compute.html">Computes</A> that produce per-atom vectors or arrays are
+those which have the word <I>atom</I> in their style name.  See the doc
+pages for individual <A HREF = "fix.html">fixes</A> to determine which ones produce
+per-atom vectors or arrays.  <A HREF = "variable.html">Variables</A> of style <I>atom</I>
 are the only ones that can be used with this fix since they produce
-per-atom vectors.</p>
-<p>Each per-atom value of each input vector is averaged independently.</p>
-<hr class="docutils" />
-<p>The <em>Nevery</em>, <em>Nrepeat</em>, and <em>Nfreq</em> arguments specify on what
+per-atom vectors.
+</P>
+<P>Each per-atom value of each input vector is averaged independently.
+</P>
+<HR>
+
+<P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what
 timesteps the input values will be used in order to contribute to the
 average.  The final averaged quantities are generated on timesteps
-that are a multiple of <em>Nfreq</em>.  The average is over <em>Nrepeat</em>
+that are a multiple of <I>Nfreq</I>.  The average is over <I>Nrepeat</I>
 quantities, computed in the preceding portion of the simulation every
-<em>Nevery</em> timesteps.  <em>Nfreq</em> must be a multiple of <em>Nevery</em> and
-<em>Nevery</em> must be non-zero even if <em>Nrepeat</em> is 1.  Also, the timesteps
-contributing to the average value cannot overlap, i.e. Nfreq &gt;
-(Nrepeat-1)*Nevery is required.</p>
-<p>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
+<I>Nevery</I> timesteps.  <I>Nfreq</I> must be a multiple of <I>Nevery</I> and
+<I>Nevery</I> must be non-zero even if <I>Nrepeat</I> is 1.  Also, the timesteps
+contributing to the average value cannot overlap, i.e. Nfreq >
+(Nrepeat-1)*Nevery is required.
+</P>
+<P>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
 timesteps 90,92,94,96,98,100 will be used to compute the final average
 on timestep 100.  Similarly for timesteps 190,192,194,196,198,200 on
-timestep 200, etc.</p>
-<hr class="docutils" />
-<p>The atom attribute values (x,y,z,vx,vy,vz,fx,fy,fz) are
+timestep 200, etc.
+</P>
+<HR>
+
+<P>The atom attribute values (x,y,z,vx,vy,vz,fx,fy,fz) are
 self-explanatory.  Note that other atom attributes can be used as
-inputs to this fix by using the <a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a> command and then specifying
-an input value from that compute.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The x,y,z attributes are values that are re-wrapped
+inputs to this fix by using the <A HREF = "compute_property_atom.html">compute
+property/atom</A> command and then specifying
+an input value from that compute.
+</P>
+<P>IMPORTANT NOTE: The x,y,z attributes are values that are re-wrapped
 inside the periodic box whenever an atom crosses a periodic boundary.
 Thus if you time average an atom that spends half its time on either
 side of the periodic box, you will get a value in the middle of the
 box.  If this is not what you want, consider averaging unwrapped
-coordinates, which can be provided by the <a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a> command via its xu,yu,zu
-attributes.</p>
-</div>
-<p>If a value begins with &#8220;<a href="#id1"><span class="problematic" id="id2">c_</span></a>&#8221;, a compute ID must follow which has been
+coordinates, which can be provided by the <A HREF = "compute_property_atom.html">compute
+property/atom</A> command via its xu,yu,zu
+attributes.
+</P>
+<P>If a value begins with "c_", a compute ID must follow which has been
 previously defined in the input script.  If no bracketed term is
 appended, the per-atom vector calculated by the compute is used.  If a
 bracketed term containing an index I is appended, the Ith column of
 the per-atom array calculated by the compute is used.  Users can also
-write code for their own compute styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
-<p>If a value begins with &#8220;<a href="#id3"><span class="problematic" id="id4">f_</span></a>&#8221;, a fix ID must follow which has been
+write code for their own compute styles and <A HREF = "Section_modify.html">add them to
+LAMMPS</A>.
+</P>
+<P>If a value begins with "f_", a fix ID must follow which has been
 previously defined in the input script.  If no bracketed term is
 appended, the per-atom vector calculated by the fix is used.  If a
 bracketed term containing an index I is appended, the Ith column of
 the per-atom array calculated by the fix is used.  Note that some
 fixes only produce their values on certain timesteps, which must be
-compatible with <em>Nevery</em>, else an error will result.  Users can also
-write code for their own fix styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
-<p>If a value begins with &#8220;<a href="#id5"><span class="problematic" id="id6">v_</span></a>&#8221;, a variable name must follow which has
-been previously defined in the input script as an <a class="reference internal" href="variable.html"><em>atom-style variable</em></a> Variables of style <em>atom</em> can reference
+compatible with <I>Nevery</I>, else an error will result.  Users can also
+write code for their own fix styles and <A HREF = "Section_modify.html">add them to
+LAMMPS</A>.
+</P>
+<P>If a value begins with "v_", a variable name must follow which has
+been previously defined in the input script as an <A HREF = "variable.html">atom-style
+variable</A> Variables of style <I>atom</I> can reference
 thermodynamic keywords, or invoke other computes, fixes, or variables
 when they are evaluated, so this is a very general means of generating
-per-atom quantities to time average.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+per-atom quantities to time average.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global scalar or vector quantities are
-stored by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.</p>
-<p>This fix produces a per-atom vector or array which can be accessed by
-various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  A vector is
+stored by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.
+</P>
+<P>This fix produces a per-atom vector or array which can be accessed by
+various <A HREF = "Section_howto.html#howto_15">output commands</A>.  A vector is
 produced if only a single quantity is averaged by this fix.  If two or
 more quantities are averaged, then an array of values is produced.
 The per-atom values can only be accessed on timesteps that are
-multiples of <em>Nfreq</em> since that is when averaging is performed.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a>, <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>, <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>,
-<a class="reference internal" href="variable.html"><em>variable</em></a>,</p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
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-    <p>
-        &copy; Copyright .
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\ No newline at end of file
+multiples of <I>Nfreq</I> since that is when averaging is performed.
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute.html">compute</A>, <A HREF = "fix_ave_histo.html">fix ave/histo</A>, <A HREF = "fix_ave_spatial.html">fix
+ave/spatial</A>, <A HREF = "fix_ave_time.html">fix ave/time</A>,
+<A HREF = "variable.html">variable</A>,
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_ave_chunk.html b/doc/fix_ave_chunk.html
index 8cce0fdba3..a1c1a9dc2f 100644
--- a/doc/fix_ave_chunk.html
+++ b/doc/fix_ave_chunk.html
@@ -1,429 +1,361 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-ave-chunk-command">
-<span id="index-0"></span><h1>fix ave/chunk command<a class="headerlink" href="#fix-ave-chunk-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID ave/chunk Nevery Nrepeat Nfreq chunkID value1 value2 ... keyword args ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>ave/chunk = style name of this fix command</li>
-<li>Nevery = use input values every this many timesteps</li>
-<li>Nrepeat = # of times to use input values for calculating averages</li>
-<li>Nfreq = calculate averages every this many timesteps</li>
-<li>chunkID = ID of <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command</li>
-<li>one or more input values can be listed</li>
-<li>value = vx, vy, vz, fx, fy, fz, density/mass, density/number, temp, c_ID, c_ID[I], f_ID, f_ID[I], v_name</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>vx,vy,vz,fx,fy,fz = atom attribute (velocity, force component)
+
+
+<HR>
+
+<H3>fix ave/chunk command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID ave/chunk Nevery Nrepeat Nfreq chunkID value1 value2 ... keyword args ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>ave/chunk = style name of this fix command 
+
+<LI>Nevery = use input values every this many timesteps 
+
+<LI>Nrepeat = # of times to use input values for calculating averages 
+
+<LI>Nfreq = calculate averages every this many timesteps 
+
+<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
+
+<LI>one or more input values can be listed 
+
+<LI>value = vx, vy, vz, fx, fy, fz, density/mass, density/number, temp, c_ID, c_ID[I], f_ID, f_ID[I], v_name 
+
+<PRE>  vx,vy,vz,fx,fy,fz = atom attribute (velocity, force component)
   density/number, density/mass = number or mass density
   temp = temperature
   c_ID = per-atom vector calculated by a compute with ID
   c_ID[I] = Ith column of per-atom array calculated by a compute with ID
   f_ID = per-atom vector calculated by a fix with ID
   f_ID[I] = Ith column of per-atom array calculated by a fix with ID
-  v_name = per-atom vector calculated by an atom-style variable with name
-</pre></div>
-</div>
-<ul class="simple">
-<li>zero or more keyword/arg pairs may be appended</li>
-<li>keyword = <em>norm</em> or <em>ave</em> or <em>bias</em> or <em>adof</em> or <em>cdof</em> or <em>file</em> or <em>overwrite</em> or <em>title1</em> or <em>title2</em> or <em>title3</em></li>
-</ul>
-<pre class="literal-block">
-<em>norm</em> arg = <em>all</em> or <em>sample</em> or <em>none</em> = how output on <em>Nfreq</em> steps is normalized
-    all = output is sum of atoms across all <em>Nrepeat</em> samples, divided by atom count
-    sample = output is sum of <em>Nrepeat</em> sample averages, divided by <em>Nrepeat</em>
-    none = output is sum of <em>Nrepeat</em> sums, divided by <em>Nrepeat</em>
-  <em>ave</em> args = <em>one</em> or <em>running</em> or <em>window M</em>
+  v_name = per-atom vector calculated by an atom-style variable with name 
+</PRE>
+<LI>zero or more keyword/arg pairs may be appended 
+
+<LI>keyword = <I>norm</I> or <I>ave</I> or <I>bias</I> or <I>adof</I> or <I>cdof</I> or <I>file</I> or <I>overwrite</I> or <I>title1</I> or <I>title2</I> or <I>title3</I> 
+
+<PRE>  <I>norm</I> arg = <I>all</I> or <I>sample</I> or <I>none</I> = how output on <I>Nfreq</I> steps is normalized
+    all = output is sum of atoms across all <I>Nrepeat</I> samples, divided by atom count
+    sample = output is sum of <I>Nrepeat</I> sample averages, divided by <I>Nrepeat</I>
+    none = output is sum of <I>Nrepeat</I> sums, divided by <I>Nrepeat</I>
+  <I>ave</I> args = <I>one</I> or <I>running</I> or <I>window M</I>
     one = output new average value every Nfreq steps
     running = output cumulative average of all previous Nfreq steps
     window M = output average of M most recent Nfreq steps
-  <em>bias</em> arg = bias-ID
+  <I>bias</I> arg = bias-ID
     bias-ID = ID of a temperature compute that removes a velocity bias for temperature calculation
-  <em>adof</em> value = dof_per_atom
+  <I>adof</I> value = dof_per_atom
     dof_per_atom = define this many degrees-of-freedom per atom for temperature calculation
-  <em>cdof</em> value = dof_per_chunk
+  <I>cdof</I> value = dof_per_chunk
     dof_per_chunk = define this many degrees-of-freedom per chunk for temperature calculation
-  <em>file</em> arg = filename
+  <I>file</I> arg = filename
     filename = file to write results to
-  <em>overwrite</em> arg = none = overwrite output file with only latest output
-  <em>title1</em> arg = string
+  <I>overwrite</I> arg = none = overwrite output file with only latest output
+  <I>title1</I> arg = string
     string = text to print as 1st line of output file
-  <em>title2</em> arg = string
+  <I>title2</I> arg = string
     string = text to print as 2nd line of output file
-  <em>title3</em> arg = string
-    string = text to print as 3rd line of output file
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all ave/chunk 10000 1 10000 binchunk c_myCentro title1 &quot;My output values&quot;
+  <I>title3</I> arg = string
+    string = text to print as 3rd line of output file 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all ave/chunk 10000 1 10000 binchunk c_myCentro title1 "My output values"
 fix 1 flow ave/chunk 100 10 1000 molchunk vx vz norm sample file vel.profile
 fix 1 flow ave/chunk 100 5 1000 binchunk density/mass ave running
-fix 1 flow ave/chunk 100 5 1000 binchunk density/mass ave running
-</pre></div>
-</div>
-<p><strong>IMPORTANT NOTE:</strong></p>
-<p>If you are trying to replace an older fix ave/spatial command with the
-newer, more flexible fix ave/chunk and <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> commands, you simply need to split
+fix 1 flow ave/chunk 100 5 1000 binchunk density/mass ave running 
+</PRE>
+<P><B>IMPORTANT NOTE:</B>
+</P>
+<P>If you are trying to replace an older fix ave/spatial command with the
+newer, more flexible fix ave/chunk and <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> commands, you simply need to split
 the fix ave/spatial arguments across the two new commands.  For
-example, this command:</p>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 flow ave/spatial 100 10 1000 y 0.0 1.0 vx vz norm sample file vel.profile
-</pre></div>
-</div>
-<p>could be replaced by:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute cc1 flow chunk/atom bin/1d y 0.0 1.0
-fix 1 flow ave/chunk 100 10 1000 cc1 vx vz norm sample file vel.profile
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Use one or more per-atom vectors as inputs every few timesteps, sum
+example, this command:
+</P>
+<PRE>fix 1 flow ave/spatial 100 10 1000 y 0.0 1.0 vx vz norm sample file vel.profile 
+</PRE>
+<P>could be replaced by:
+</P>
+<PRE>compute cc1 flow chunk/atom bin/1d y 0.0 1.0 
+fix 1 flow ave/chunk 100 10 1000 cc1 vx vz norm sample file vel.profile 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Use one or more per-atom vectors as inputs every few timesteps, sum
 the values over the atoms in each chunk at each timestep, then average
 the per-chunk values over longer timescales.  The resulting chunk
-averages can be used by other <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a> such as <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a>, and can also be written to a file.</p>
-<p>In LAMMPS, chunks are collections of atoms defined by a <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command, which assigns each atom
+averages can be used by other <A HREF = "Section_howto.html#howto_15">output
+commands</A> such as <A HREF = "thermo_style.html">thermo_style
+custom</A>, and can also be written to a file.
+</P>
+<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
 as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> doc page and &#8220;<a class="reference internal" href="Section_howto.html#howto-23"><span>Section_howto 23</span></a> for details of how chunks can be
+molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
+23</A> for details of how chunks can be
 defined and examples of how they can be used to measure properties of
-a system.</p>
-<p>Note that only atoms in the specified group contribute to the summing
-and averaging calculations.  The <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command defines its own group as
+a system.
+</P>
+<P>Note that only atoms in the specified group contribute to the summing
+and averaging calculations.  The <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command defines its own group as
 well as an optional region.  Atoms will have a chunk ID = 0, meaning
 they belong to no chunk, if they are not in that group or region.
-Thus you can specify the &#8220;all&#8221; group for this command if you simply
-want to use the chunk definitions provided by chunkID.</p>
-<p>Each specified per-atom value can be an atom attribute (position,
+Thus you can specify the "all" group for this command if you simply
+want to use the chunk definitions provided by chunkID.
+</P>
+<P>Each specified per-atom value can be an atom attribute (position,
 velocity, force component), a mass or number density, or the result of
-a <a class="reference internal" href="compute.html"><em>compute</em></a> or <a class="reference internal" href="fix.html"><em>fix</em></a> or the evaluation of an
-atom-style <a class="reference internal" href="variable.html"><em>variable</em></a>.  In the latter cases, the
+a <A HREF = "compute.html">compute</A> or <A HREF = "fix.html">fix</A> or the evaluation of an
+atom-style <A HREF = "variable.html">variable</A>.  In the latter cases, the
 compute, fix, or variable must produce a per-atom quantity, not a
-global quantity.  Note that the <a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a> command provides access to
+global quantity.  Note that the <A HREF = "compute_property_atom.html">compute
+property/atom</A> command provides access to
 any attribute defined and stored by atoms.  If you wish to
 time-average global quantities from a compute, fix, or variable, then
-see the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command.</p>
-<p><a class="reference internal" href="compute.html"><em>Computes</em></a> that produce per-atom quantities are those
-which have the word <em>atom</em> in their style name.  See the doc pages for
-individual <a class="reference internal" href="fix.html"><em>fixes</em></a> to determine which ones produce per-atom
-quantities.  <a class="reference internal" href="variable.html"><em>Variables</em></a> of style <em>atom</em> are the only
+see the <A HREF = "fix_ave_time.html">fix ave/time</A> command.
+</P>
+<P><A HREF = "compute.html">Computes</A> that produce per-atom quantities are those
+which have the word <I>atom</I> in their style name.  See the doc pages for
+individual <A HREF = "fix.html">fixes</A> to determine which ones produce per-atom
+quantities.  <A HREF = "variable.html">Variables</A> of style <I>atom</I> are the only
 ones that can be used with this fix since all other styles of variable
-produce global quantities.</p>
-<p>The per-atom values of each input vector are summed and averaged
-independently of the per-atom values in other input vectors.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">This fix works by creating an array of size <em>Nchunk</em>
-by Nvalues on each processor.  <em>Nchunk</em> is the number of chunks which
-is defined by the <code class="xref doc docutils literal"><span class="pre">compute</span> <span class="pre">chunk/atom</span></code>
+produce global quantities.
+</P>
+<P>The per-atom values of each input vector are summed and averaged
+independently of the per-atom values in other input vectors.
+</P>
+<P>IMPORTANT NOTE: This fix works by creating an array of size <I>Nchunk</I>
+by Nvalues on each processor.  <I>Nchunk</I> is the number of chunks which
+is defined by the <A HREF = "doc/compute_chunk_atom.html">compute chunk/atom</A>
 command.  Nvalues is the number of input values specified.  Each
 processor loops over its atoms, tallying its values to the appropriate
 chunk.  Then the entire array is summed across all processors.  This
 means that using a large number of chunks will incur an overhead in
 memory and computational cost (summing across processors), so be
-careful to define a reasonable number of chunks.</p>
-</div>
-<hr class="docutils" />
-<p>The <em>Nevery</em>, <em>Nrepeat</em>, and <em>Nfreq</em> arguments specify on what
+careful to define a reasonable number of chunks.
+</P>
+<HR>
+
+<P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what
 timesteps the input values will be accessed and contribute to the
 average.  The final averaged quantities are generated on timesteps
-that are a multiples of <em>Nfreq</em>.  The average is over <em>Nrepeat</em>
+that are a multiples of <I>Nfreq</I>.  The average is over <I>Nrepeat</I>
 quantities, computed in the preceding portion of the simulation every
-<em>Nevery</em> timesteps.  <em>Nfreq</em> must be a multiple of <em>Nevery</em> and
-<em>Nevery</em> must be non-zero even if <em>Nrepeat</em> is 1.  Also, the timesteps
-contributing to the average value cannot overlap, i.e. Nfreq &gt;
-(Nrepeat-1)*Nevery is required.</p>
-<p>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
+<I>Nevery</I> timesteps.  <I>Nfreq</I> must be a multiple of <I>Nevery</I> and
+<I>Nevery</I> must be non-zero even if <I>Nrepeat</I> is 1.  Also, the timesteps
+contributing to the average value cannot overlap, i.e. Nfreq >
+(Nrepeat-1)*Nevery is required.
+</P>
+<P>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
 timesteps 90,92,94,96,98,100 will be used to compute the final average
 on timestep 100.  Similarly for timesteps 190,192,194,196,198,200 on
 timestep 200, etc.  If Nrepeat=1 and Nfreq = 100, then no time
 averaging is done; values are simply generated on timesteps
-100,200,etc.</p>
-<p>Each input value can also be averaged over the atoms in each chunk.
-The way the averaging is done across the <em>Nrepeat</em> timesteps to
-produce output on the <em>Nfreq</em> timesteps, and across multiple <em>Nfreq</em>
-outputs, is determined by the <em>norm</em> and <em>ave</em> keyword settings, as
-discussed below.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">To perform per-chunk averaging within a <em>Nfreq</em> time
-window, the number of chunks <em>Nchunk</em> defined by the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command must remain constant.  If
-the <em>ave</em> keyword is set to <em>running</em> or <em>window</em> then <em>Nchunk</em> must
+100,200,etc.
+</P>
+<P>Each input value can also be averaged over the atoms in each chunk.
+The way the averaging is done across the <I>Nrepeat</I> timesteps to
+produce output on the <I>Nfreq</I> timesteps, and across multiple <I>Nfreq</I>
+outputs, is determined by the <I>norm</I> and <I>ave</I> keyword settings, as
+discussed below.
+</P>
+<P>IMPORTANT NOTE: To perform per-chunk averaging within a <I>Nfreq</I> time
+window, the number of chunks <I>Nchunk</I> defined by the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command must remain constant.  If
+the <I>ave</I> keyword is set to <I>running</I> or <I>window</I> then <I>Nchunk</I> must
 remain constant for the duration of the simulation.  This fix forces
-the chunk/atom compute specified by chunkID to hold <em>Nchunk</em> constant
+the chunk/atom compute specified by chunkID to hold <I>Nchunk</I> constant
 for the appropriate time windows, by not allowing it to re-calcualte
-<em>Nchunk</em>, which can also affect how it assigns chunk IDs to atoms.
-More details are given on the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> doc page.</p>
-</div>
-<hr class="docutils" />
-<p>The atom attribute values (vx,vy,vz,fx,fy,fz) are self-explanatory.
+<I>Nchunk</I>, which can also affect how it assigns chunk IDs to atoms.
+More details are given on the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> doc page.
+</P>
+<HR>
+
+<P>The atom attribute values (vx,vy,vz,fx,fy,fz) are self-explanatory.
 As noted above, any other atom attributes can be used as input values
-to this fix by using the <a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a> command and then specifying
-an input value from that compute.</p>
-<p>The <em>density/number</em> value means the number density is computed for
-each chunk, i.e. number/volume.  The <em>density/mass</em> value means the
+to this fix by using the <A HREF = "compute_property_atom.html">compute
+property/atom</A> command and then specifying
+an input value from that compute.
+</P>
+<P>The <I>density/number</I> value means the number density is computed for
+each chunk, i.e. number/volume.  The <I>density/mass</I> value means the
 mass density is computed for each chunk, i.e. total-mass/volume.  The
 output values are in units of 1/volume or density (mass/volume).  See
-the <a class="reference internal" href="units.html"><em>units</em></a> command doc page for the definition of density
+the <A HREF = "units.html">units</A> command doc page for the definition of density
 for each choice of units, e.g. gram/cm^3.  If the chunks defined by
-the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command are spatial
+the <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command are spatial
 bins, the volume is the bin volume.  Otherwise it is the volume of the
-entire simulation box.</p>
-<p>The <em>temp</em> value means the temperature is computed for each chunk, by
+entire simulation box.
+</P>
+<P>The <I>temp</I> value means the temperature is computed for each chunk, by
 the formula KE = DOF/2 k T, where KE = total kinetic energy of the
 chunk of atoms (sum of 1/2 m v^2), DOF = the total number of degrees
 of freedom for all atoms in the chunk, k = Boltzmann constant, and T =
-temperature.</p>
-<p>The DOF is calculated as N*adof + cdof, where N = number of atoms in
+temperature.
+</P>
+<P>The DOF is calculated as N*adof + cdof, where N = number of atoms in
 the chunk, adof = degrees of freedom per atom, and cdof = degrees of
 freedom per chunk.  By default adof = 2 or 3 = dimensionality of
-system, as set via the <a class="reference internal" href="dimension.html"><em>dimension</em></a> command, and cdof =
-0.0.  This gives the usual formula for temperature.</p>
-<p>Note that currently this temperature only includes translational
+system, as set via the <A HREF = "dimension.html">dimension</A> command, and cdof =
+0.0.  This gives the usual formula for temperature.
+</P>
+<P>Note that currently this temperature only includes translational
 degrees of freedom for each atom.  No rotational degrees of freedom
 are included for finite-size particles.  Also no degrees of freedom
 are subtracted for any velocity bias or constraints that are applied,
-such as <a class="reference internal" href="compute_temp_partial.html"><em>compute temp/partial</em></a>, or <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> or <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This is because
+such as <A HREF = "compute_temp_partial.html">compute temp/partial</A>, or <A HREF = "fix_shake.html">fix
+shake</A> or <A HREF = "fix_rigid.html">fix rigid</A>.  This is because
 those degrees of freedom (e.g. a constrained bond) could apply to sets
 of atoms that are both included and excluded from a specific chunk,
 and hence the concept is somewhat ill-defined.  In some cases, you can
-use the <em>adof</em> and <em>cdof</em> keywords to adjust the calculated degress of
-freedom appropriately, as explained below.</p>
-<p>Also note that a bias can be subtracted from atom velocities before
-they are used in the above formula for KE, by using the <em>bias</em>
+use the <I>adof</I> and <I>cdof</I> keywords to adjust the calculated degress of
+freedom appropriately, as explained below.
+</P>
+<P>Also note that a bias can be subtracted from atom velocities before
+they are used in the above formula for KE, by using the <I>bias</I>
 keyword.  This allows, for example, a thermal temperature to be
-computed after removal of a flow velocity profile.</p>
-<p>Note that the per-chunk temperature calculated by this fix and the
-<a class="reference internal" href="compute_temp_chunk.html"><em>compute temp/chunk</em></a> command can be different.
+computed after removal of a flow velocity profile.
+</P>
+<P>Note that the per-chunk temperature calculated by this fix and the
+<A HREF = "compute_temp_chunk.html">compute temp/chunk</A> command can be different.
 The compute calculates the temperature for each chunk for a single
 snapshot.  This fix can do that but can also time average those values
 over many snapshots, or it can compute a temperature as if the atoms
 in the chunk on different timesteps were collected together as one set
 of atoms to calculate their temperature.  The compute allows the
 center-of-mass velocity of each chunk to be subtracted before
-calculating the temperature; this fix does not.</p>
-<p>If a value begins with &#8220;<a href="#id1"><span class="problematic" id="id2">c_</span></a>&#8221;, a compute ID must follow which has been
+calculating the temperature; this fix does not.
+</P>
+<P>If a value begins with "c_", a compute ID must follow which has been
 previously defined in the input script.  If no bracketed integer is
 appended, the per-atom vector calculated by the compute is used.  If a
 bracketed integer is appended, the Ith column of the per-atom array
 calculated by the compute is used.  Users can also write code for
-their own compute styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
-<p>If a value begins with &#8220;<a href="#id3"><span class="problematic" id="id4">f_</span></a>&#8221;, a fix ID must follow which has been
+their own compute styles and <A HREF = "Section_modify.html">add them to LAMMPS</A>.
+</P>
+<P>If a value begins with "f_", a fix ID must follow which has been
 previously defined in the input script.  If no bracketed integer is
 appended, the per-atom vector calculated by the fix is used.  If a
 bracketed integer is appended, the Ith column of the per-atom array
 calculated by the fix is used.  Note that some fixes only produce
 their values on certain timesteps, which must be compatible with
-<em>Nevery</em>, else an error results.  Users can also write code for their
-own fix styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
-<p>If a value begins with &#8220;<a href="#id5"><span class="problematic" id="id6">v_</span></a>&#8221;, a variable name must follow which has
+<I>Nevery</I>, else an error results.  Users can also write code for their
+own fix styles and <A HREF = "Section_modify.html">add them to LAMMPS</A>.
+</P>
+<P>If a value begins with "v_", a variable name must follow which has
 been previously defined in the input script.  Variables of style
-<em>atom</em> can reference thermodynamic keywords and various per-atom
+<I>atom</I> can reference thermodynamic keywords and various per-atom
 attributes, or invoke other computes, fixes, or variables when they
 are evaluated, so this is a very general means of generating per-atom
-quantities to average within chunks.</p>
-<hr class="docutils" />
-<p>Additional optional keywords also affect the operation of this fix
-and its outputs.</p>
-<p>The <em>norm</em> keyword affects how averaging is done for the per-chunk
-values that are output every <em>Nfreq</em> timesteps.</p>
-<p>It the <em>norm</em> setting is <em>all</em>, which is the default, a chunk value is
-summed over all atoms in all <em>Nrepeat</em> samples, as is the count of
+quantities to average within chunks.
+</P>
+<HR>
+
+<P>Additional optional keywords also affect the operation of this fix
+and its outputs.
+</P>
+<P>The <I>norm</I> keyword affects how averaging is done for the per-chunk
+values that are output every <I>Nfreq</I> timesteps.
+</P>
+<P>It the <I>norm</I> setting is <I>all</I>, which is the default, a chunk value is
+summed over all atoms in all <I>Nrepeat</I> samples, as is the count of
 atoms in the chunk.  The averaged output value for the chunk on the
-<em>Nfreq</em> timesteps is Total-sum / Total-count.  In other words it is an
-average over atoms across the entire <em>Nfreq</em> timescale.</p>
-<p>If the <em>norm</em> setting is <em>sample</em>, the chunk value is summed over atoms
-for each sample, as is the count, and an &#8220;average sample value&#8221; is
+<I>Nfreq</I> timesteps is Total-sum / Total-count.  In other words it is an
+average over atoms across the entire <I>Nfreq</I> timescale.
+</P>
+<P>If the <I>norm</I> setting is <I>sample</I>, the chunk value is summed over atoms
+for each sample, as is the count, and an "average sample value" is
 computed for each sample, i.e. Sample-sum / Sample-count.  The outuput
-value for the chunk on the <em>Nfreq</em> timesteps is the average of the
-<em>Nrepeat</em> &#8220;average sample values&#8221;, i.e. the sum of <em>Nrepeat</em> &#8220;average
-sample values&#8221; divided by <em>Nrepeat</em>.  In other words it is an average
-of an average.</p>
-<p>If the <em>norm</em> setting is <em>none</em>, a similar computation as for the
-<em>sample</em> seting is done, except the individual &#8220;average sample values&#8221;
-are &#8220;summed sample values&#8221;.  A summed sample value is simply the chunk
+value for the chunk on the <I>Nfreq</I> timesteps is the average of the
+<I>Nrepeat</I> "average sample values", i.e. the sum of <I>Nrepeat</I> "average
+sample values" divided by <I>Nrepeat</I>.  In other words it is an average
+of an average.
+</P>
+<P>If the <I>norm</I> setting is <I>none</I>, a similar computation as for the
+<I>sample</I> seting is done, except the individual "average sample values"
+are "summed sample values".  A summed sample value is simply the chunk
 value summed over atoms in the sample, without dividing by the number
 of atoms in the sample.  The outuput value for the chunk on the
-<em>Nfreq</em> timesteps is the average of the <em>Nrepeat</em> &#8220;summed sample
-values&#8221;, i.e. the sum of <em>Nrepeat</em> &#8220;summed sample values&#8221; divided by
-<em>Nrepeat</em>.</p>
-<p>The <em>ave</em> keyword determines how the per-chunk values produced every
-<em>Nfreq</em> steps are averaged with values produced on previous steps that
-were multiples of <em>Nfreq</em>, before they are accessed by another output
-command or written to a file.</p>
-<p>If the <em>ave</em> setting is <em>one</em>, which is the default, then the chunk
-values produced on timesteps that are multiples of <em>Nfreq</em> are
+<I>Nfreq</I> timesteps is the average of the <I>Nrepeat</I> "summed sample
+values", i.e. the sum of <I>Nrepeat</I> "summed sample values" divided by
+<I>Nrepeat</I>.
+</P>
+<P>The <I>ave</I> keyword determines how the per-chunk values produced every
+<I>Nfreq</I> steps are averaged with values produced on previous steps that
+were multiples of <I>Nfreq</I>, before they are accessed by another output
+command or written to a file.
+</P>
+<P>If the <I>ave</I> setting is <I>one</I>, which is the default, then the chunk
+values produced on timesteps that are multiples of <I>Nfreq</I> are
 independent of each other; they are output as-is without further
-averaging.</p>
-<p>If the <em>ave</em> setting is <em>running</em>, then the chunk values produced on
-timesteps that are multiples of <em>Nfreq</em> are summed and averaged in a
+averaging.
+</P>
+<P>If the <I>ave</I> setting is <I>running</I>, then the chunk values produced on
+timesteps that are multiples of <I>Nfreq</I> are summed and averaged in a
 cumulative sense before being output.  Each output chunk value is thus
 the average of the chunk value produced on that timestep with all
 preceding values for the same chunk.  This running average begins when
 the fix is defined; it can only be restarted by deleting the fix via
-the <a class="reference internal" href="unfix.html"><em>unfix</em></a> command, or re-defining the fix by
-re-specifying it.</p>
-<p>If the <em>ave</em> setting is <em>window</em>, then the chunk values produced on
-timesteps that are multiples of <em>Nfreq</em> are summed and averaged within
-a moving &#8220;window&#8221; of time, so that the last M values for the same
+the <A HREF = "unfix.html">unfix</A> command, or re-defining the fix by
+re-specifying it.
+</P>
+<P>If the <I>ave</I> setting is <I>window</I>, then the chunk values produced on
+timesteps that are multiples of <I>Nfreq</I> are summed and averaged within
+a moving "window" of time, so that the last M values for the same
 chunk are used to produce the output.  E.g. if M = 3 and Nfreq = 1000,
 then the output on step 10000 will be the average of the individual
 chunk values on steps 8000,9000,10000.  Outputs on early steps will
-average over less than M values if they are not available.</p>
-<p>The <em>bias</em> keyword specifies the ID of a temperature compute that
-removes a &#8220;bias&#8221; velocity from each atom, specified as <em>bias-ID</em>.  It
-is only used when the <em>temp</em> value is calculated, to compute the
+average over less than M values if they are not available.
+</P>
+<P>The <I>bias</I> keyword specifies the ID of a temperature compute that
+removes a "bias" velocity from each atom, specified as <I>bias-ID</I>.  It
+is only used when the <I>temp</I> value is calculated, to compute the
 thermal temperature of each chunk after the translational kinetic
 energy components have been altered in a prescribed way, e.g.  to
 remove a flow velocity profile.  See the doc pages for individual
 computes that calculate a temperature to see which ones implement a
-bias.</p>
-<p>The <em>adof</em> and <em>cdof</em> keywords define the values used in the degree of
+bias.
+</P>
+<P>The <I>adof</I> and <I>cdof</I> keywords define the values used in the degree of
 freedom (DOF) formula described above for for temperature calculation
-for each chunk.  They are only used when the <em>temp</em> value is
+for each chunk.  They are only used when the <I>temp</I> value is
 calculated.  They can be used to calculate a more appropriate
-temperature for some kinds of chunks.  Here are 3 examples:</p>
-<p>If spatially binned chunks contain some number of water molecules and
-<a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> is used to make each molecule rigid, then
+temperature for some kinds of chunks.  Here are 3 examples:
+</P>
+<P>If spatially binned chunks contain some number of water molecules and
+<A HREF = "fix_shake.html">fix shake</A> is used to make each molecule rigid, then
 you could calculate a temperature with 6 degrees of freedom (DOF) (3
-translational, 3 rotational) per molecule by setting <em>adof</em> to 2.0.</p>
-<p>If <a class="reference internal" href="compute_temp_partial.html"><em>compute temp/partial</em></a> is used with the
-<em>bias</em> keyword to only allow the x component of velocity to contribute
-to the temperature, then <em>adof</em> = 1.0 would be appropriate.</p>
-<p>If each chunk consists of a large molecule, with some number of its
-bonds constrained by <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> or the entire molecule
-by <a class="reference internal" href="fix_rigid.html"><em>fix rigid/small</em></a>, <em>adof</em> = 0.0 and <em>cdof</em> could be
+translational, 3 rotational) per molecule by setting <I>adof</I> to 2.0.
+</P>
+<P>If <A HREF = "compute_temp_partial.html">compute temp/partial</A> is used with the
+<I>bias</I> keyword to only allow the x component of velocity to contribute
+to the temperature, then <I>adof</I> = 1.0 would be appropriate.
+</P>
+<P>If each chunk consists of a large molecule, with some number of its
+bonds constrained by <A HREF = "fix_shake.html">fix shake</A> or the entire molecule
+by <A HREF = "fix_rigid.html">fix rigid/small</A>, <I>adof</I> = 0.0 and <I>cdof</I> could be
 set to the remaining degrees of freedom for the entire molecule
 (entire chunk in this case), e.g. 6 for 3d, or 3 for 2d, for a rigid
-molecule.</p>
-<p>The <em>file</em> keyword allows a filename to be specified.  Every <em>Nfreq</em>
+molecule.
+</P>
+<P>The <I>file</I> keyword allows a filename to be specified.  Every <I>Nfreq</I>
 timesteps, a section of chunk info will be written to a text file in
 the following format.  A line with the timestep and number of chunks
 is written.  Then one line per chunk is written, containing the chunk
@@ -433,52 +365,64 @@ the chunk, and one or more calculated values.  More explanation of the
 optional values is given below.  The number of values in each line
 corresponds to the number of values specified in the fix ave/chunk
 command.  The number of atoms and the value(s) are summed or average
-quantities, as explained above.</p>
-<p>The <em>overwrite</em> keyword will continuously overwrite the output file
+quantities, as explained above.
+</P>
+<P>The <I>overwrite</I> keyword will continuously overwrite the output file
 with the latest output, so that it only contains one timestep worth of
-output.  This option can only be used with the <em>ave running</em> setting.</p>
-<p>The <em>title1</em> and <em>title2</em> and <em>title3</em> keywords allow specification of
+output.  This option can only be used with the <I>ave running</I> setting.
+</P>
+<P>The <I>title1</I> and <I>title2</I> and <I>title3</I> keywords allow specification of
 the strings that will be printed as the first 3 lines of the output
-file, assuming the <em>file</em> keyword was used.  LAMMPS uses default
-values for each of these, so they do not need to be specified.</p>
-<p>By default, these header lines are as follows:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="c"># Chunk-averaged data for fix ID and group name</span>
-<span class="c"># Timestep Number-of-chunks</span>
-<span class="c"># Chunk (OrigID) (Coord1) (Coord2) (Coord3) Ncount value1 value2 ...</span>
-</pre></div>
-</div>
-<p>In the first line, ID and name are replaced with the fix-ID and group
+file, assuming the <I>file</I> keyword was used.  LAMMPS uses default
+values for each of these, so they do not need to be specified.
+</P>
+<P>By default, these header lines are as follows:
+</P>
+<PRE># Chunk-averaged data for fix ID and group name
+# Timestep Number-of-chunks
+# Chunk (OrigID) (Coord1) (Coord2) (Coord3) Ncount value1 value2 ... 
+</PRE>
+<P>In the first line, ID and name are replaced with the fix-ID and group
 name.  The second line describes the two values that are printed at
 the first of each section of output.  In the third line the values are
-replaced with the appropriate value names, e.g. fx or c_myCompute**2**.</p>
-<p>The words in parenthesis only appear with corresponding columns if the
-chunk style specified for the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command supports them.  The OrigID
-column is only used if the <em>compress</em> keyword was set to <em>yes</em> for the
-<a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.  This means that
+replaced with the appropriate value names, e.g. fx or c_myCompute<B>2</B>.
+</P>
+<P>The words in parenthesis only appear with corresponding columns if the
+chunk style specified for the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command supports them.  The OrigID
+column is only used if the <I>compress</I> keyword was set to <I>yes</I> for the
+<A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command.  This means that
 the original chunk IDs (e.g. molecule IDs) will have been compressed
 to remove chunk IDs with no atoms assigned to them.  Thus a compresed
 chunk ID of 3 may correspond to an original chunk ID or molecule ID of
-415.  The OrigID column will list 415 for the 3rd chunk.</p>
-<p>The CoordN columns only appear if a <em>binning</em> style was used in the
-<a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.  For <em>bin/1d</em>,
-<em>bin/2d</em>, and <em>bin/3d</em> styles the column values are the center point
+415.  The OrigID column will list 415 for the 3rd chunk.
+</P>
+<P>The CoordN columns only appear if a <I>binning</I> style was used in the
+<A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command.  For <I>bin/1d</I>,
+<I>bin/2d</I>, and <I>bin/3d</I> styles the column values are the center point
 of the bin in the corresponding dimension.  Just Coord1 is used for
-<em>bin/1d</em>, Coord2 is added for <em>bin/2d</em>, Coord3 is added for <em>bin/3d</em>.</p>
-<p>Note that if the value of the <em>units</em> keyword used in the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom command</em></a> is <em>box</em> or <em>lattice</em>, the
-coordinate values will be in distance <a class="reference internal" href="units.html"><em>units</em></a>.  If the
-value of the <em>units</em> keyword is <em>reduced</em>, the coordinate values will
-be in unitless reduced units (0-1).</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
-are relevant to this fix.</p>
-<p>This fix computes a global array of values which can be accessed by
-various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The values can
-only be accessed on timesteps that are multiples of <em>Nfreq</em> since that
+<I>bin/1d</I>, Coord2 is added for <I>bin/2d</I>, Coord3 is added for <I>bin/3d</I>.
+</P>
+<P>Note that if the value of the <I>units</I> keyword used in the <A HREF = "compute_chunk_atom.html">compute
+chunk/atom command</A> is <I>box</I> or <I>lattice</I>, the
+coordinate values will be in distance <A HREF = "units.html">units</A>.  If the
+value of the <I>units</I> keyword is <I>reduced</I>, the coordinate values will
+be in unitless reduced units (0-1).
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix.
+</P>
+<P>This fix computes a global array of values which can be accessed by
+various <A HREF = "Section_howto.html#howto_15">output commands</A>.  The values can
+only be accessed on timesteps that are multiples of <I>Nfreq</I> since that
 is when averaging is performed.  The global array has # of rows =
-the number of chunks <em>Nchunk</em> as calculated by the specified <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.  The # of columns =
+the number of chunks <I>Nchunk</I> as calculated by the specified <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> command.  The # of columns =
 M+1+Nvalues, where M = 1 to 4, depending on whether the optional
 columns for OrigID and CoordN are used, as explained above.
 Following the optional columns, the next column contains the count of
@@ -487,90 +431,27 @@ quantities.  When the array is accessed with a row I that exceeds the
 current number of chunks, than a 0.0 is returned by the fix instead of
 an error, since the number of chunks can vary as a simulation runs
 depending on how that value is computed by the compute chunk/atom
-command.</p>
-<p>The array values calculated by this fix are treated as &#8220;intensive&#8221;,
+command.
+</P>
+<P>The array values calculated by this fix are treated as "intensive",
 since they are typically already normalized by the count of atoms in
-each chunk.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>, <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a>, <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>,
-<a class="reference internal" href="variable.html"><em>variable</em></a>, <a class="reference internal" href="fix_ave_correlate.html"><em>fix ave/correlate</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are norm = all, ave = one, bias = none, no file output, and
-title 1,2,3 = strings as described above.</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
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-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
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\ No newline at end of file
+each chunk.
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute.html">compute</A>, <A HREF = "fix_ave_atom.html">fix ave/atom</A>, <A HREF = "fix_ave_histo.html">fix
+ave/histo</A>, <A HREF = "fix_ave_time.html">fix ave/time</A>,
+<A HREF = "variable.html">variable</A>, <A HREF = "fix_ave_correlate.html">fix ave/correlate</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are norm = all, ave = one, bias = none, no file output, and
+title 1,2,3 = strings as described above.
+</P>
+</HTML>
diff --git a/doc/fix_ave_correlate.html b/doc/fix_ave_correlate.html
index f5bd22a971..eda6a0785b 100644
--- a/doc/fix_ave_correlate.html
+++ b/doc/fix_ave_correlate.html
@@ -1,479 +1,349 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-ave-correlate-command">
-<span id="index-0"></span><h1>fix ave/correlate command<a class="headerlink" href="#fix-ave-correlate-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID ave/correlate Nevery Nrepeat Nfreq value1 value2 ... keyword args ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>ave/correlate = style name of this fix command</li>
-<li>Nevery = use input values every this many timesteps</li>
-<li>Nrepeat = # of correlation time windows to accumulate</li>
-<li>Nfreq = calculate tine window averages every this many timesteps</li>
-<li>one or more input values can be listed</li>
-<li>value = c_ID, c_ID[N], f_ID, f_ID[N], v_name</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>c_ID = global scalar calculated by a compute with ID
+
+
+<HR>
+
+<H3>fix ave/correlate command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID ave/correlate Nevery Nrepeat Nfreq value1 value2 ... keyword args ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>ave/correlate = style name of this fix command 
+
+<LI>Nevery = use input values every this many timesteps 
+
+<LI>Nrepeat = # of correlation time windows to accumulate 
+
+<LI>Nfreq = calculate tine window averages every this many timesteps 
+
+<LI>one or more input values can be listed 
+
+<LI>value = c_ID, c_ID[N], f_ID, f_ID[N], v_name 
+
+<PRE>  c_ID = global scalar calculated by a compute with ID
   c_ID[I] = Ith component of global vector calculated by a compute with ID
   f_ID = global scalar calculated by a fix with ID
   f_ID[I] = Ith component of global vector calculated by a fix with ID
-  v_name = global value calculated by an equal-style variable with name
-</pre></div>
-</div>
-<ul class="simple">
-<li>zero or more keyword/arg pairs may be appended</li>
-<li>keyword = <em>type</em> or <em>ave</em> or <em>start</em> or <em>prefactor</em> or <em>file</em> or <em>overwrite</em> or <em>title1</em> or <em>title2</em> or <em>title3</em></li>
-</ul>
-<pre class="literal-block">
-<em>type</em> arg = <em>auto</em> or <em>upper</em> or <em>lower</em> or <em>auto/upper</em> or <em>auto/lower</em> or <em>full</em>
+  v_name = global value calculated by an equal-style variable with name 
+</PRE>
+<LI>zero or more keyword/arg pairs may be appended 
+
+<LI>keyword = <I>type</I> or <I>ave</I> or <I>start</I> or <I>prefactor</I> or <I>file</I> or <I>overwrite</I> or <I>title1</I> or <I>title2</I> or <I>title3</I> 
+
+<PRE>  <I>type</I> arg = <I>auto</I> or <I>upper</I> or <I>lower</I> or <I>auto/upper</I> or <I>auto/lower</I> or <I>full</I>
     auto = correlate each value with itself
     upper = correlate each value with each succeeding value
     lower = correlate each value with each preceding value
     auto/upper = auto + upper
     auto/lower = auto + lower
     full = correlate each value with every other value, including itself = auto + upper + lower
-  <em>ave</em> args = <em>one</em> or <em>running</em>
+  <I>ave</I> args = <I>one</I> or <I>running</I>
     one = zero the correlation accumulation every Nfreq steps
     running = accumulate correlations continuously
-  <em>start</em> args = Nstart
+  <I>start</I> args = Nstart
     Nstart = start accumulating correlations on this timestep
-  <em>prefactor</em> args = value
+  <I>prefactor</I> args = value
     value = prefactor to scale all the correlation data by
-  <em>file</em> arg = filename
+  <I>file</I> arg = filename
     filename = name of file to output correlation data to
-  <em>overwrite</em> arg = none = overwrite output file with only latest output
-  <em>title1</em> arg = string
+  <I>overwrite</I> arg = none = overwrite output file with only latest output
+  <I>title1</I> arg = string
     string = text to print as 1st line of output file
-  <em>title2</em> arg = string
+  <I>title2</I> arg = string
     string = text to print as 2nd line of output file
-  <em>title3</em> arg = string
-    string = text to print as 3rd line of output file
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all ave/correlate 5 100 1000 c_myTemp file temp.correlate
-fix 1 all ave/correlate 1 50 10000 &amp;
-          c_thermo_press[1] c_thermo_press[2] c_thermo_press[3] &amp;
-       type upper ave running title1 &quot;My correlation data&quot;
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Use one or more global scalar values as inputs every few timesteps,
+  <I>title3</I> arg = string
+    string = text to print as 3rd line of output file 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all ave/correlate 5 100 1000 c_myTemp file temp.correlate
+fix 1 all ave/correlate 1 50 10000 &
+          c_thermo_press[1] c_thermo_press[2] c_thermo_press[3] &
+	  type upper ave running title1 "My correlation data" 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Use one or more global scalar values as inputs every few timesteps,
 calculate time correlations bewteen them at varying time intervals,
 and average the correlation data over longer timescales.  The
 resulting correlation values can be time integrated by
-<a class="reference internal" href="variable.html"><em>variables</em></a> or used by other <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a> such as <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a>, and can also be written to a file.</p>
-<p>The group specified with this command is ignored.  However, note that
+<A HREF = "variable.html">variables</A> or used by other <A HREF = "Section_howto.html#howto_15">output
+commands</A> such as <A HREF = "thermo_style.html">thermo_style
+custom</A>, and can also be written to a file.
+</P>
+<P>The group specified with this command is ignored.  However, note that
 specified values may represent calculations performed by computes and
-fixes which store their own &#8220;group&#8221; definitions.</p>
-<p>Each listed value can be the result of a <a class="reference internal" href="compute.html"><em>compute</em></a> or
-<a class="reference internal" href="fix.html"><em>fix</em></a> or the evaluation of an equal-style
-<a class="reference internal" href="variable.html"><em>variable</em></a>.  In each case, the compute, fix, or variable
+fixes which store their own "group" definitions.
+</P>
+<P>Each listed value can be the result of a <A HREF = "compute.html">compute</A> or
+<A HREF = "fix.html">fix</A> or the evaluation of an equal-style
+<A HREF = "variable.html">variable</A>.  In each case, the compute, fix, or variable
 must produce a global quantity, not a per-atom or local quantity.  If
 you wish to spatial- or time-average or histogram per-atom quantities
-from a compute, fix, or variable, then see the <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>, <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>,
-or <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a> commands.  If you wish to sum a
-per-atom quantity into a single global quantity, see the <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> command.</p>
-<p><a class="reference internal" href="compute.html"><em>Computes</em></a> that produce global quantities are those which
-do not have the word <em>atom</em> in their style name.  Only a few
-<a class="reference internal" href="fix.html"><em>fixes</em></a> produce global quantities.  See the doc pages for
+from a compute, fix, or variable, then see the <A HREF = "fix_ave_spatial.html">fix
+ave/spatial</A>, <A HREF = "fix_ave_atom.html">fix ave/atom</A>,
+or <A HREF = "fix_ave_histo.html">fix ave/histo</A> commands.  If you wish to sum a
+per-atom quantity into a single global quantity, see the <A HREF = "compute_reduce.html">compute
+reduce</A> command.
+</P>
+<P><A HREF = "compute.html">Computes</A> that produce global quantities are those which
+do not have the word <I>atom</I> in their style name.  Only a few
+<A HREF = "fix.html">fixes</A> produce global quantities.  See the doc pages for
 individual fixes for info on which ones produce such values.
-<a class="reference internal" href="variable.html"><em>Variables</em></a> of style <em>equal</em> are the only ones that can
-be used with this fix.  Variables of style <em>atom</em> cannot be used,
-since they produce per-atom values.</p>
-<p>The input values must either be all scalars.  What kinds of
+<A HREF = "variable.html">Variables</A> of style <I>equal</I> are the only ones that can
+be used with this fix.  Variables of style <I>atom</I> cannot be used,
+since they produce per-atom values.
+</P>
+<P>The input values must either be all scalars.  What kinds of
 correlations between input values are calculated is determined by the
-<em>type</em> keyword as discussed below.</p>
-<hr class="docutils" />
-<p>The <em>Nevery</em>, <em>Nrepeat</em>, and <em>Nfreq</em> arguments specify on what
+<I>type</I> keyword as discussed below.
+</P>
+<HR>
+
+<P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what
 timesteps the input values will be used to calculate correlation data.
-The input values are sampled every <em>Nevery</em> timesteps.  The
+The input values are sampled every <I>Nevery</I> timesteps.  The
 correlation data for the preceding samples is computed on timesteps
-that are a multiple of <em>Nfreq</em>.  Consider a set of samples from some
+that are a multiple of <I>Nfreq</I>.  Consider a set of samples from some
 initial time up to an output timestep.  The initial time could be the
-beginning of the simulation or the last output time; see the <em>ave</em>
+beginning of the simulation or the last output time; see the <I>ave</I>
 keyword for options.  For the set of samples, the correlation value
-Cij is calculated as:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">Cij</span><span class="p">(</span><span class="n">delta</span><span class="p">)</span> <span class="o">=</span> <span class="n">ave</span><span class="p">(</span><span class="n">Vi</span><span class="p">(</span><span class="n">t</span><span class="p">)</span><span class="o">*</span><span class="n">Vj</span><span class="p">(</span><span class="n">t</span><span class="o">+</span><span class="n">delta</span><span class="p">))</span>
-</pre></div>
-</div>
-<p>which is the correlation value between input values Vi and Vj,
+Cij is calculated as:
+</P>
+<PRE>Cij(delta) = ave(Vi(t)*Vj(t+delta)) 
+</PRE>
+<P>which is the correlation value between input values Vi and Vj,
 separated by time delta.  Note that the second value Vj in the pair is
 always the one sampled at the later time.  The ave() represents an
 average over every pair of samples in the set that are separated by
-time delta.  The maximum delta used is of size (<em>Nrepeat</em>-1)**Nevery*.
-Thus the correlation between a pair of input values yields <em>Nrepeat</em>
-correlation datums:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">Cij</span><span class="p">(</span><span class="mi">0</span><span class="p">),</span> <span class="n">Cij</span><span class="p">(</span><span class="n">Nevery</span><span class="p">),</span> <span class="n">Cij</span><span class="p">(</span><span class="mi">2</span><span class="o">*</span><span class="n">Nevery</span><span class="p">),</span> <span class="o">...</span><span class="p">,</span> <span class="n">Cij</span><span class="p">((</span><span class="n">Nrepeat</span><span class="o">-</span><span class="mi">1</span><span class="p">)</span><span class="o">*</span><span class="n">Nevery</span><span class="p">)</span>
-</pre></div>
-</div>
-<p>For example, if Nevery=5, Nrepeat=6, and Nfreq=100, then values on
+time delta.  The maximum delta used is of size (<I>Nrepeat</I>-1)*<I>Nevery</I>.
+Thus the correlation between a pair of input values yields <I>Nrepeat</I>
+correlation datums:
+</P>
+<PRE>Cij(0), Cij(Nevery), Cij(2*Nevery), ..., Cij((Nrepeat-1)*Nevery) 
+</PRE>
+<P>For example, if Nevery=5, Nrepeat=6, and Nfreq=100, then values on
 timesteps 0,5,10,15,...,100 will be used to compute the final averages
 on timestep 100.  Six averages will be computed: Cij(0), Cij(5),
 Cij(10), Cij(15), Cij(20), and Cij(25).  Cij(10) on timestep 100 will
 be the average of 19 samples, namely Vi(0)*Vj(10), Vi(5)*Vj(15),
-Vi(10)*V j20), Vi(15)*Vj(25), ..., Vi(85)*Vj(95), Vi(90)*Vj(100).</p>
-<p><em>Nfreq</em> must be a multiple of <em>Nevery</em>; <em>Nevery</em> and <em>Nrepeat</em> must be
-non-zero.  Also, if the <em>ave</em> keyword is set to <em>one</em> which is the
-default, then <em>Nfreq</em> &gt;= (<em>Nrepeat</em>-1)**Nevery* is required.</p>
-<hr class="docutils" />
-<p>If a value begins with &#8220;<a href="#id3"><span class="problematic" id="id4">c_</span></a>&#8221;, a compute ID must follow which has been
+Vi(10)*V j20), Vi(15)*Vj(25), ..., Vi(85)*Vj(95), Vi(90)*Vj(100).
+</P>
+<P><I>Nfreq</I> must be a multiple of <I>Nevery</I>; <I>Nevery</I> and <I>Nrepeat</I> must be
+non-zero.  Also, if the <I>ave</I> keyword is set to <I>one</I> which is the
+default, then <I>Nfreq</I> >= (<I>Nrepeat</I>-1)*<I>Nevery</I> is required.
+</P>
+<HR>
+
+<P>If a value begins with "c_", a compute ID must follow which has been
 previously defined in the input script.  If no bracketed term is
 appended, the global scalar calculated by the compute is used.  If a
 bracketed term is appended, the Ith element of the global vector
-calculated by the compute is used.</p>
-<p>Note that there is a <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> command
+calculated by the compute is used.
+</P>
+<P>Note that there is a <A HREF = "compute_reduce.html">compute reduce</A> command
 which can sum per-atom quantities into a global scalar or vector which
 can thus be accessed by fix ave/correlate.  Or it can be a compute
-defined not in your input script, but by <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a> or other fixes such as <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>
-or <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>.  See the doc pages for
+defined not in your input script, but by <A HREF = "thermo_style.html">thermodynamic
+output</A> or other fixes such as <A HREF = "fix_nh.html">fix nvt</A>
+or <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>.  See the doc pages for
 these commands which give the IDs of these computes.  Users can also
-write code for their own compute styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
-<p>If a value begins with &#8220;<a href="#id5"><span class="problematic" id="id6">f_</span></a>&#8221;, a fix ID must follow which has been
+write code for their own compute styles and <A HREF = "Section_modify.html">add them to
+LAMMPS</A>.
+</P>
+<P>If a value begins with "f_", a fix ID must follow which has been
 previously defined in the input script.  If no bracketed term is
 appended, the global scalar calculated by the fix is used.  If a
 bracketed term is appended, the Ith element of the global vector
-calculated by the fix is used.</p>
-<p>Note that some fixes only produce their values on certain timesteps,
-which must be compatible with <em>Nevery</em>, else an error will result.
-Users can also write code for their own fix styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
-<p>If a value begins with &#8220;<a href="#id7"><span class="problematic" id="id8">v_</span></a>&#8221;, a variable name must follow which has
+calculated by the fix is used.
+</P>
+<P>Note that some fixes only produce their values on certain timesteps,
+which must be compatible with <I>Nevery</I>, else an error will result.
+Users can also write code for their own fix styles and <A HREF = "Section_modify.html">add them to
+LAMMPS</A>.
+</P>
+<P>If a value begins with "v_", a variable name must follow which has
 been previously defined in the input script.  Only equal-style
-variables can be referenced.  See the <a class="reference internal" href="variable.html"><em>variable</em></a> command
-for details.  Note that variables of style <em>equal</em> define a formula
+variables can be referenced.  See the <A HREF = "variable.html">variable</A> command
+for details.  Note that variables of style <I>equal</I> define a formula
 which can reference individual atom properties or thermodynamic
 keywords, or they can invoke other computes, fixes, or variables when
 they are evaluated, so this is a very general means of specifying
-quantities to time correlate.</p>
-<hr class="docutils" />
-<p>Additional optional keywords also affect the operation of this fix.</p>
-<p>The <em>type</em> keyword determines which pairs of input values are
+quantities to time correlate.
+</P>
+<HR>
+
+<P>Additional optional keywords also affect the operation of this fix.
+</P>
+<P>The <I>type</I> keyword determines which pairs of input values are
 correlated with each other.  For N input values Vi, for i = 1 to N,
 let the number of pairs = Npair.  Note that the second value in the
-pair Vi(t)*Vj(t+delta) is always the one sampled at the later time.</p>
-<ul class="simple">
-<li>If <em>type</em> is set to <em>auto</em> then each input value is correlated with
-itself.  I.e. Cii = Vi*Vi, for i = 1 to N, so Npair = N.</li>
-<li>If <em>type</em> is set
-to <em>upper</em> then each input value is correlated with every succeeding
-value.  I.e. Cij = Vi*Vj, for i &lt; j, so Npair = N*(N-1)/2.</li>
-<li>If <em>type</em> is set
-to <em>lower</em> then each input value is correlated with every preceeding
-value.  I.e. Cij = Vi*Vj, for i &gt; j, so Npair = N*(N-1)/2.</li>
-<li>If <em>type</em> is set to <em>auto/upper</em> then each input value is correlated
-with itself and every succeeding value.  I.e. Cij = Vi*Vj, for i &gt;= j,
-so Npair = N*(N+1)/2.</li>
-<li>If <em>type</em> is set to <em>auto/lower</em> then each input value is correlated
-with itself and every preceding value.  I.e. Cij = Vi*Vj, for i &lt;= j,
-so Npair = N*(N+1)/2.</li>
-<li>If <em>type</em> is set to <em>full</em> then each input value is correlated with
+pair Vi(t)*Vj(t+delta) is always the one sampled at the later time.
+</P>
+<UL><LI>If <I>type</I> is set to <I>auto</I> then each input value is correlated with
+itself.  I.e. Cii = Vi*Vi, for i = 1 to N, so Npair = N. 
+
+<LI>If <I>type</I> is set
+to <I>upper</I> then each input value is correlated with every succeeding
+value.  I.e. Cij = Vi*Vj, for i < j, so Npair = N*(N-1)/2. 
+
+<LI>If <I>type</I> is set
+to <I>lower</I> then each input value is correlated with every preceeding
+value.  I.e. Cij = Vi*Vj, for i > j, so Npair = N*(N-1)/2. 
+
+<LI>If <I>type</I> is set to <I>auto/upper</I> then each input value is correlated
+with itself and every succeeding value.  I.e. Cij = Vi*Vj, for i >= j,
+so Npair = N*(N+1)/2. 
+
+<LI>If <I>type</I> is set to <I>auto/lower</I> then each input value is correlated
+with itself and every preceding value.  I.e. Cij = Vi*Vj, for i <= j,
+so Npair = N*(N+1)/2. 
+
+<LI>If <I>type</I> is set to <I>full</I> then each input value is correlated with
 itself and every other value.  I.e. Cij = Vi*Vj, for i,j = 1,N so
-Npair = N^2.</li>
-</ul>
-<p>The <em>ave</em> keyword determines what happens to the accumulation of
-correlation samples every <em>Nfreq</em> timesteps.  If the <em>ave</em> setting is
-<em>one</em>, then the accumulation is restarted or zeroed every <em>Nfreq</em>
-timesteps.  Thus the outputs on successive <em>Nfreq</em> timesteps are
+Npair = N^2. 
+</UL>
+<P>The <I>ave</I> keyword determines what happens to the accumulation of
+correlation samples every <I>Nfreq</I> timesteps.  If the <I>ave</I> setting is
+<I>one</I>, then the accumulation is restarted or zeroed every <I>Nfreq</I>
+timesteps.  Thus the outputs on successive <I>Nfreq</I> timesteps are
 essentially independent of each other.  The exception is that the
 Cij(0) = Vi(T)*Vj(T) value at a timestep T, where T is a multiple of
-<em>Nfreq</em>, contributes to the correlation output both at time T and at
-time T+Nfreq.</p>
-<p>If the <em>ave</em> setting is <em>running</em>, then the accumulation is never
+<I>Nfreq</I>, contributes to the correlation output both at time T and at
+time T+Nfreq.
+</P>
+<P>If the <I>ave</I> setting is <I>running</I>, then the accumulation is never
 zeroed.  Thus the output of correlation data at any timestep is the
-average over samples accumulated every <em>Nevery</em> steps since the fix
+average over samples accumulated every <I>Nevery</I> steps since the fix
 was defined.  it can only be restarted by deleting the fix via the
-<a class="reference internal" href="unfix.html"><em>unfix</em></a> command, or by re-defining the fix by re-specifying
-it.</p>
-<p>The <em>start</em> keyword specifies what timestep the accumulation of
+<A HREF = "unfix.html">unfix</A> command, or by re-defining the fix by re-specifying
+it.
+</P>
+<P>The <I>start</I> keyword specifies what timestep the accumulation of
 correlation samples will begin on.  The default is step 0.  Setting it
 to a larger value can avoid adding non-equilibrated data to the
-correlation averages.</p>
-<p>The <em>prefactor</em> keyword specifies a constant which will be used as a
+correlation averages.
+</P>
+<P>The <I>prefactor</I> keyword specifies a constant which will be used as a
 multiplier on the correlation data after it is averaged.  It is
 effectively a scale factor on Vi*Vj, which can be used to account for
-the size of the time window or other unit conversions.</p>
-<p>The <em>file</em> keyword allows a filename to be specified.  Every <em>Nfreq</em>
+the size of the time window or other unit conversions.
+</P>
+<P>The <I>file</I> keyword allows a filename to be specified.  Every <I>Nfreq</I>
 steps, an array of correlation data is written to the file.  The
-number of rows is <em>Nrepeat</em>, as described above.  The number of
+number of rows is <I>Nrepeat</I>, as described above.  The number of
 columns is the Npair+2, also as described above.  Thus the file ends
-up to be a series of these array sections.</p>
-<p>The <em>overwrite</em> keyword will continuously overwrite the output file
+up to be a series of these array sections.
+</P>
+<P>The <I>overwrite</I> keyword will continuously overwrite the output file
 with the latest output, so that it only contains one timestep worth of
-output.  This option can only be used with the <em>ave running</em> setting.</p>
-<p>The <em>title1</em> and <em>title2</em> and <em>title3</em> keywords allow specification of
+output.  This option can only be used with the <I>ave running</I> setting.
+</P>
+<P>The <I>title1</I> and <I>title2</I> and <I>title3</I> keywords allow specification of
 the strings that will be printed as the first 3 lines of the output
-file, assuming the <em>file</em> keyword was used.  LAMMPS uses default
-values for each of these, so they do not need to be specified.</p>
-<p>By default, these header lines are as follows:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="c"># Time-correlated data for fix ID</span>
-<span class="c"># TimeStep Number-of-time-windows</span>
-<span class="c"># Index TimeDelta Ncount valueI*valueJ valueI*valueJ ...</span>
-</pre></div>
-</div>
-<p>In the first line, ID is replaced with the fix-ID.  The second line
+file, assuming the <I>file</I> keyword was used.  LAMMPS uses default
+values for each of these, so they do not need to be specified.
+</P>
+<P>By default, these header lines are as follows:
+</P>
+<PRE># Time-correlated data for fix ID
+# TimeStep Number-of-time-windows
+# Index TimeDelta Ncount valueI*valueJ valueI*valueJ ... 
+</PRE>
+<P>In the first line, ID is replaced with the fix-ID.  The second line
 describes the two values that are printed at the first of each section
 of output.  In the third line the value pairs are replaced with the
-appropriate fields from the fix ave/correlate command.</p>
-<hr class="docutils" />
-<p>Let Sij = a set of time correlation data for input values I and J,
-namely the <em>Nrepeat</em> values:</p>
-<div class="highlight-python"><div class="highlight"><pre>Sij = Cij(0), Cij(Nevery), Cij(2*Nevery), ..., Cij(*Nrepeat-1)*Nevery)
-</pre></div>
-</div>
-<p>As explained below, these datums are output as one column of a global
-array, which is effectively the correlation matrix.</p>
-<p>The <em>trap</em> function defined for <a class="reference internal" href="variable.html"><em>equal-style variables</em></a>
+appropriate fields from the fix ave/correlate command.
+</P>
+<HR>
+
+<P>Let Sij = a set of time correlation data for input values I and J,
+namely the <I>Nrepeat</I> values:
+</P>
+<PRE>Sij = Cij(0), Cij(Nevery), Cij(2*Nevery), ..., Cij(*Nrepeat-1)*Nevery) 
+</PRE>
+<P>As explained below, these datums are output as one column of a global
+array, which is effectively the correlation matrix.
+</P>
+<P>The <I>trap</I> function defined for <A HREF = "variable.html">equal-style variables</A>
 can be used to perform a time integration of this vector of datums,
 using a trapezoidal rule.  This is useful for calculating various
 quantities which can be derived from time correlation data.  If a
 normalization factor is needed for the time integration, it can be
-included in the variable formula or via the <em>prefactor</em> keyword.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
-are relevant to this fix.</p>
-<p>This fix computes a global array of values which can be accessed by
-various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The values can
-only be accessed on timesteps that are multiples of <em>Nfreq</em> since that
+included in the variable formula or via the <I>prefactor</I> keyword.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix.
+</P>
+<P>This fix computes a global array of values which can be accessed by
+various <A HREF = "Section_howto.html#howto_15">output commands</A>.  The values can
+only be accessed on timesteps that are multiples of <I>Nfreq</I> since that
 is when averaging is performed.  The global array has # of rows =
-<em>Nrepeat</em> and # of columns = Npair+2.  The first column has the time
+<I>Nrepeat</I> and # of columns = Npair+2.  The first column has the time
 delta (in timesteps) between the pairs of input values used to
 calculate the correlation, as described above.  The 2nd column has the
 number of samples contributing to the correlation average, as
 described above.  The remaining Npair columns are for I,J pairs of the
-N input values, as determined by the <em>type</em> keyword, as described
-above.</p>
-<ul class="simple">
-<li>For <em>type</em> = <em>auto</em>, the Npair = N columns are ordered: C11, C22, ...,
-CNN.</li>
-<li>For <em>type</em> = <em>upper</em>, the Npair = N*(N-1)/2 columns are ordered: C12,
-C13, ..., C1N, C23, ..., C2N, C34, ..., CN-1N.</li>
-<li>For <em>type</em> = <em>lower</em>, the Npair = N*(N-1)/2 columns are ordered: C21,
-C31, C32, C41, C42, C43, ..., CN1, CN2, ..., CNN-1.</li>
-<li>For <em>type</em> = <em>auto/upper</em>, the Npair = N*(N+1)/2 columns are ordered:
+N input values, as determined by the <I>type</I> keyword, as described
+above.
+</P>
+<UL><LI>For <I>type</I> = <I>auto</I>, the Npair = N columns are ordered: C11, C22, ...,
+CNN. 
+
+<LI>For <I>type</I> = <I>upper</I>, the Npair = N*(N-1)/2 columns are ordered: C12,
+C13, ..., C1N, C23, ..., C2N, C34, ..., CN-1N. 
+
+<LI>For <I>type</I> = <I>lower</I>, the Npair = N*(N-1)/2 columns are ordered: C21,
+C31, C32, C41, C42, C43, ..., CN1, CN2, ..., CNN-1. 
+
+<LI>For <I>type</I> = <I>auto/upper</I>, the Npair = N*(N+1)/2 columns are ordered:
 C11, C12, C13, ..., C1N, C22, C23, ..., C2N, C33, C34, ..., CN-1N,
-CNN.</li>
-<li>For <em>type</em> = <em>auto/lower</em>, the Npair = N*(N+1)/2 columns are ordered:
+CNN. 
+
+<LI>For <I>type</I> = <I>auto/lower</I>, the Npair = N*(N+1)/2 columns are ordered:
 C11, C21, C22, C31, C32, C33, C41, ..., C44, CN1, CN2, ..., CNN-1,
-CNN.</li>
-<li>For <em>type</em> = <em>full</em>, the Npair = N^2 columns are ordered: C11, C12,
+CNN. 
+
+<LI>For <I>type</I> = <I>full</I>, the Npair = N^2 columns are ordered: C11, C12,
 ..., C1N, C21, C22, ..., C2N, C31, ..., C3N, ..., CN1, ..., CNN-1,
-CNN.</li>
-</ul>
-<p>The array values calculated by this fix are treated as &#8220;intensive&#8221;.
+CNN. 
+</UL>
+<P>The array values calculated by this fix are treated as "intensive".
 If you need to divide them by the number of atoms, you must do this in
 a later processing step, e.g. when using them in a
-<a class="reference internal" href="variable.html"><em>variable</em></a>.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>, <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>, <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>,
-<a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a>, <a class="reference internal" href="variable.html"><em>variable</em></a></p>
-<p><strong>Default:</strong> none</p>
-<p>The option defaults are ave = one, type = auto, start = 0, no file
-output, title 1,2,3 = strings as described above, and prefactor = 1.0.</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
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\ No newline at end of file
+<A HREF = "variable.html">variable</A>.
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute.html">compute</A>, <A HREF = "fix_ave_time.html">fix ave/time</A>, <A HREF = "fix_ave_atom.html">fix
+ave/atom</A>, <A HREF = "fix_ave_spatial.html">fix ave/spatial</A>,
+<A HREF = "fix_ave_histo.html">fix ave/histo</A>, <A HREF = "variable.html">variable</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<P>The option defaults are ave = one, type = auto, start = 0, no file
+output, title 1,2,3 = strings as described above, and prefactor = 1.0.
+</P>
+</HTML>
diff --git a/doc/fix_ave_histo.html b/doc/fix_ave_histo.html
index 2d627f86fa..96e16bd57b 100644
--- a/doc/fix_ave_histo.html
+++ b/doc/fix_ave_histo.html
@@ -1,486 +1,351 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="fix-ave-histo-command">
-<span id="index-0"></span><h1>fix ave/histo command<a class="headerlink" href="#fix-ave-histo-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-ave-histo-weight-command">
-<h1>fix ave/histo/weight command<a class="headerlink" href="#fix-ave-histo-weight-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID style Nevery Nrepeat Nfreq lo hi Nbin value1 value2 ... keyword args ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>style = <em>ave/histo</em> or <em>ave/histo/weight</em> = style name of this fix command</li>
-<li>Nevery = use input values every this many timesteps</li>
-<li>Nrepeat = # of times to use input values for calculating histogram</li>
-<li>Nfreq = calculate histogram every this many timesteps</li>
-<li>lo,hi = lo/hi bounds within which to histogram</li>
-<li>Nbin = # of histogram bins</li>
-<li>one or more input values can be listed</li>
-<li>value = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[N], f_ID, f_ID[N], v_name</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>x,y,z,vx,vy,vz,fx,fy,fz = atom attribute (position, velocity, force component)
+
+
+<HR>
+
+<H3>fix ave/histo command 
+</H3>
+<H3>fix ave/histo/weight command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID style Nevery Nrepeat Nfreq lo hi Nbin value1 value2 ... keyword args ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>style = <I>ave/histo</I> or <I>ave/histo/weight</I> = style name of this fix command 
+
+<LI>Nevery = use input values every this many timesteps 
+
+<LI>Nrepeat = # of times to use input values for calculating histogram 
+
+<LI>Nfreq = calculate histogram every this many timesteps 
+
+<LI>lo,hi = lo/hi bounds within which to histogram 
+
+<LI>Nbin = # of histogram bins 
+
+<LI>one or more input values can be listed 
+
+<LI>value = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[N], f_ID, f_ID[N], v_name 
+
+<PRE>  x,y,z,vx,vy,vz,fx,fy,fz = atom attribute (position, velocity, force component)
   c_ID = scalar or vector calculated by a compute with ID
   c_ID[I] = Ith component of vector or Ith column of array calculated by a compute with ID
   f_ID = scalar or vector calculated by a fix with ID
   f_ID[I] = Ith component of vector or Ith column of array calculated by a fix with ID
-  v_name = value(s) calculated by an equal-style or atom-style variable with name
-</pre></div>
-</div>
-<ul class="simple">
-<li>zero or more keyword/arg pairs may be appended</li>
-<li>keyword = <em>mode</em> or <em>file</em> or <em>ave</em> or <em>start</em> or <em>beyond</em> or <em>overwrite</em> or <em>title1</em> or <em>title2</em> or <em>title3</em></li>
-</ul>
-<pre class="literal-block">
-<em>mode</em> arg = <em>scalar</em> or <em>vector</em>
+  v_name = value(s) calculated by an equal-style or atom-style variable with name 
+</PRE>
+<LI>zero or more keyword/arg pairs may be appended 
+
+<LI>keyword = <I>mode</I> or <I>file</I> or <I>ave</I> or <I>start</I> or <I>beyond</I> or <I>overwrite</I> or <I>title1</I> or <I>title2</I> or <I>title3</I> 
+
+<PRE>  <I>mode</I> arg = <I>scalar</I> or <I>vector</I>
     scalar = all input values are scalars
     vector = all input values are vectors
-  <em>file</em> arg = filename
+  <I>file</I> arg = filename
     filename = name of file to output histogram(s) to
-  <em>ave</em> args = <em>one</em> or <em>running</em> or <em>window</em>
+  <I>ave</I> args = <I>one</I> or <I>running</I> or <I>window</I>
     one = output a new average value every Nfreq steps
     running = output cumulative average of all previous Nfreq steps
     window M = output average of M most recent Nfreq steps
-  <em>start</em> args = Nstart
+  <I>start</I> args = Nstart
     Nstart = start averaging on this timestep
-  <em>beyond</em> arg = <em>ignore</em> or <em>end</em> or <em>extra</em>
+  <I>beyond</I> arg = <I>ignore</I> or <I>end</I> or <I>extra</I>
     ignore = ignore values outside histogram lo/hi bounds
     end = count values outside histogram lo/hi bounds in end bins
     extra = create 2 extra bins for value outside histogram lo/hi bounds
-  <em>overwrite</em> arg = none = overwrite output file with only latest output
-  <em>title1</em> arg = string
+  <I>overwrite</I> arg = none = overwrite output file with only latest output
+  <I>title1</I> arg = string
     string = text to print as 1st line of output file
-  <em>title2</em> arg = string
+  <I>title2</I> arg = string
     string = text to print as 2nd line of output file
-  <em>title3</em> arg = string
-    string = text to print as 3rd line of output file, only for vector mode
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all ave/histo 100 5 1000 0.5 1.5 50 c_myTemp file temp.histo ave running
-fix 1 all ave/histo 100 5 1000 -5 5 100 c_thermo_press[2] c_thermo_press[3] title1 &quot;My output values&quot;
-fix 1 all ave/histo 1 100 1000 -2.0 2.0 18 vx vy vz mode vector ave running beyond extra
-fix 1 all ave/histo/weight 1 1 1 10 100 2000 c_XRD[1] c_XRD[2]
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Use one or more values as inputs every few timesteps, histogram them,
+  <I>title3</I> arg = string
+    string = text to print as 3rd line of output file, only for vector mode 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all ave/histo 100 5 1000 0.5 1.5 50 c_myTemp file temp.histo ave running
+fix 1 all ave/histo 100 5 1000 -5 5 100 c_thermo_press[2] c_thermo_press[3] title1 "My output values"
+fix 1 all ave/histo 1 100 1000 -2.0 2.0 18 vx vy vz mode vector ave running beyond extra 
+fix 1 all ave/histo/weight 1 1 1 10 100 2000 c_XRD[1] c_XRD[2] 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Use one or more values as inputs every few timesteps, histogram them,
 and average the histogram over longer timescales.  The resulting
-histogram can be used by other <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>, and can also be written to a
+histogram can be used by other <A HREF = "Section_howto.html#howto_15">output
+commands</A>, and can also be written to a
 file.  The fix ave/histo/weight command has identical syntax to fix
 ave/histo, except that exactly two values must be specified.  See
-details below.</p>
-<p>The group specified with this command is ignored for global and local
+details below.
+</P>
+<P>The group specified with this command is ignored for global and local
 input values.  For per-atom input values, only atoms in the group
 contribute to the histogram.  Note that regardless of the specified
 group, specified values may represent calculations performed by
-computes and fixes which store their own &#8220;group&#8221; definition.</p>
-<p>A histogram is simply a count of the number of values that fall within
-a histogram bin.  <em>Nbins</em> are defined, with even spacing between <em>lo</em>
-and <em>hi</em>.  Values that fall outside the lo/hi bounds can be treated in
-different ways; see the discussion of the <em>beyond</em> keyword below.</p>
-<p>Each input value can be an atom attribute (position, velocity, force
-component) or can be the result of a <a class="reference internal" href="compute.html"><em>compute</em></a> or
-<a class="reference internal" href="fix.html"><em>fix</em></a> or the evaluation of an equal-style or atom-style
-<a class="reference internal" href="variable.html"><em>variable</em></a>.  The set of input values can be either all
+computes and fixes which store their own "group" definition.
+</P>
+<P>A histogram is simply a count of the number of values that fall within
+a histogram bin.  <I>Nbins</I> are defined, with even spacing between <I>lo</I>
+and <I>hi</I>.  Values that fall outside the lo/hi bounds can be treated in
+different ways; see the discussion of the <I>beyond</I> keyword below.
+</P>
+<P>Each input value can be an atom attribute (position, velocity, force
+component) or can be the result of a <A HREF = "compute.html">compute</A> or
+<A HREF = "fix.html">fix</A> or the evaluation of an equal-style or atom-style
+<A HREF = "variable.html">variable</A>.  The set of input values can be either all
 global, all per-atom, or all local quantities.  Inputs of different
 kinds (e.g. global and per-atom) cannot be mixed.  Atom attributes are
-per-atom vector values.  See the doc page for individual &#8220;compute&#8221; and
-&#8220;fix&#8221; commands to see what kinds of quantities they generate.</p>
-<p>The input values must either be all scalars or all vectors (or
-arrays), depending on the setting of the <em>mode</em> keyword.</p>
-<p>Note that the output of this command is a single histogram for all
+per-atom vector values.  See the doc page for individual "compute" and
+"fix" commands to see what kinds of quantities they generate.
+</P>
+<P>The input values must either be all scalars or all vectors (or
+arrays), depending on the setting of the <I>mode</I> keyword.
+</P>
+<P>Note that the output of this command is a single histogram for all
 input values combined together, not one histogram per input value.
-See below for details on the format of the output of this fix.</p>
-<p>If <em>mode</em> = vector, then the input values may either be vectors or
+See below for details on the format of the output of this fix.
+</P>
+<P>If <I>mode</I> = vector, then the input values may either be vectors or
 arrays.  If a global array is listed, then it is the same as if the
 individual columns of the array had been listed one by one.
-E.g. these 2 fix ave/histo commands are equivalent, since the <a class="reference internal" href="compute_com_chunk.html"><em>compute com/chunk</em></a> command creates a global array
-with 3 columns:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute myCOM all com/chunk
+E.g. these 2 fix ave/histo commands are equivalent, since the <A HREF = "compute_com_chunk.html">compute
+com/chunk</A> command creates a global array
+with 3 columns:
+</P>
+<PRE>compute myCOM all com/chunk
 fix 1 all ave/histo 100 1 100 c_myCOM file tmp1.com mode vector
-fix 2 all ave/histo 100 1 100 c_myCOM[1] c_myCOM[2] c_myCOM[3] file tmp2.com mode vector
-</pre></div>
-</div>
-<p>If the fix ave/histo/weight command is used, exactly two values must
+fix 2 all ave/histo 100 1 100 c_myCOM[1] c_myCOM[2] c_myCOM[3] file tmp2.com mode vector 
+</PRE>
+<P>If the fix ave/histo/weight command is used, exactly two values must
 be specified.  If the values are vectors, they must be the same
 length.  The first value (a scalar or vector) is what is histogrammed
 into bins, in the same manner the fix ave/histo command operates.  The
-second value (a scalar or vector) is used as a &#8220;weight&#8221;.  This means
-that instead of each value tallying a &#8220;1&#8221; to its bin, the
+second value (a scalar or vector) is used as a "weight".  This means
+that instead of each value tallying a "1" to its bin, the
 corresponding weight is tallied.  E.g. the Nth entry in the first
-vector tallies the Nth entry (weight) in the second vector.</p>
-<hr class="docutils" />
-<p>The <em>Nevery</em>, <em>Nrepeat</em>, and <em>Nfreq</em> arguments specify on what
+vector tallies the Nth entry (weight) in the second vector.
+</P>
+<HR>
+
+<P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what
 timesteps the input values will be used in order to contribute to the
 histogram.  The final histogram is generated on timesteps that are
-multiple of <em>Nfreq</em>.  It is averaged over <em>Nrepeat</em> histograms,
-computed in the preceding portion of the simulation every <em>Nevery</em>
-timesteps.  <em>Nfreq</em> must be a multiple of <em>Nevery</em> and <em>Nevery</em> must
-be non-zero even if <em>Nrepeat</em> is 1.  Also, the timesteps contributing
-to the histogram cannot overlap, i.e. Nfreq &gt; (Nrepeat-1)*Nevery is
-required.</p>
-<p>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then input values
+multiple of <I>Nfreq</I>.  It is averaged over <I>Nrepeat</I> histograms,
+computed in the preceding portion of the simulation every <I>Nevery</I>
+timesteps.  <I>Nfreq</I> must be a multiple of <I>Nevery</I> and <I>Nevery</I> must
+be non-zero even if <I>Nrepeat</I> is 1.  Also, the timesteps contributing
+to the histogram cannot overlap, i.e. Nfreq > (Nrepeat-1)*Nevery is
+required.
+</P>
+<P>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then input values
 on timesteps 90,92,94,96,98,100 will be used to compute the final
 histogram on timestep 100.  Similarly for timesteps
 190,192,194,196,198,200 on timestep 200, etc.  If Nrepeat=1 and Nfreq
 = 100, then no time averaging of the histogram is done; a histogram is
-simply generated on timesteps 100,200,etc.</p>
-<hr class="docutils" />
-<p>The atom attribute values (x,y,z,vx,vy,vz,fx,fy,fz) are
+simply generated on timesteps 100,200,etc.
+</P>
+<HR>
+
+<P>The atom attribute values (x,y,z,vx,vy,vz,fx,fy,fz) are
 self-explanatory.  Note that other atom attributes can be used as
-inputs to this fix by using the <a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a> command and then specifying
-an input value from that compute.</p>
-<p>If a value begins with &#8220;<a href="#id1"><span class="problematic" id="id2">c_</span></a>&#8221;, a compute ID must follow which has been
-previously defined in the input script.  If <em>mode</em> = scalar, then if
+inputs to this fix by using the <A HREF = "compute_property_atom.html">compute
+property/atom</A> command and then specifying
+an input value from that compute.
+</P>
+<P>If a value begins with "c_", a compute ID must follow which has been
+previously defined in the input script.  If <I>mode</I> = scalar, then if
 no bracketed term is appended, the global scalar calculated by the
 compute is used.  If a bracketed term is appended, the Ith element of
-the global vector calculated by the compute is used.  If <em>mode</em> =
+the global vector calculated by the compute is used.  If <I>mode</I> =
 vector, then if no bracketed term is appended, the global or per-atom
 or local vector calculated by the compute is used.  Or if the compute
 calculates an array, all of the columns of the array are used as if
 they had been specified as individual vectors (see description above).
 If a bracketed term is appended, the Ith column of the global or
-per-atom or local array calculated by the compute is used.</p>
-<p>Note that there is a <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> command
+per-atom or local array calculated by the compute is used.
+</P>
+<P>Note that there is a <A HREF = "compute_reduce.html">compute reduce</A> command
 which can sum per-atom quantities into a global scalar or vector which
 can thus be accessed by fix ave/histo.  Or it can be a compute defined
-not in your input script, but by <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a> or other fixes such as <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> or <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>.  See
+not in your input script, but by <A HREF = "thermo_style.html">thermodynamic
+output</A> or other fixes such as <A HREF = "fix_nh.html">fix
+nvt</A> or <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>.  See
 the doc pages for these commands which give the IDs of these computes.
-Users can also write code for their own compute styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
-<p>If a value begins with &#8220;<a href="#id3"><span class="problematic" id="id4">f_</span></a>&#8221;, a fix ID must follow which has been
-previously defined in the input script.  If <em>mode</em> = scalar, then if
+Users can also write code for their own compute styles and <A HREF = "Section_modify.html">add them
+to LAMMPS</A>.
+</P>
+<P>If a value begins with "f_", a fix ID must follow which has been
+previously defined in the input script.  If <I>mode</I> = scalar, then if
 no bracketed term is appended, the global scalar calculated by the fix
 is used.  If a bracketed term is appended, the Ith element of the
-global vector calculated by the fix is used.  If <em>mode</em> = vector, then
+global vector calculated by the fix is used.  If <I>mode</I> = vector, then
 if no bracketed term is appended, the global or per-atom or local
 vector calculated by the fix is used.  Or if the fix calculates an
 array, all of the columns of the array are used as if they had been
 specified as individual vectors (see description above).  If a
 bracketed term is appended, the Ith column of the global or per-atom
-or local array calculated by the fix is used.</p>
-<p>Note that some fixes only produce their values on certain timesteps,
-which must be compatible with <em>Nevery</em>, else an error will result.
-Users can also write code for their own fix styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
-<p>If a value begins with &#8220;<a href="#id5"><span class="problematic" id="id6">v_</span></a>&#8221;, a variable name must follow which has
-been previously defined in the input script.  If <em>mode</em> = scalar, then
+or local array calculated by the fix is used.
+</P>
+<P>Note that some fixes only produce their values on certain timesteps,
+which must be compatible with <I>Nevery</I>, else an error will result.
+Users can also write code for their own fix styles and <A HREF = "Section_modify.html">add them to
+LAMMPS</A>.
+</P>
+<P>If a value begins with "v_", a variable name must follow which has
+been previously defined in the input script.  If <I>mode</I> = scalar, then
 only equal-style variables can be used, which produce a global value.
-If <em>mode</em> = vector, then only atom-style variables can be used, which
-produce a per-atom vector.  See the <a class="reference internal" href="variable.html"><em>variable</em></a> command
-for details.  Note that variables of style <em>equal</em> and <em>atom</em> define a
+If <I>mode</I> = vector, then only atom-style variables can be used, which
+produce a per-atom vector.  See the <A HREF = "variable.html">variable</A> command
+for details.  Note that variables of style <I>equal</I> and <I>atom</I> define a
 formula which can reference individual atom properties or
 thermodynamic keywords, or they can invoke other computes, fixes, or
 variables when they are evaluated, so this is a very general means of
-specifying quantities to histogram.</p>
-<hr class="docutils" />
-<p>Additional optional keywords also affect the operation of this fix.</p>
-<p>If the <em>mode</em> keyword is set to <em>scalar</em>, then all input values must
-be global scalars, or elements of global vectors.  If the <em>mode</em>
-keyword is set to <em>vector</em>, then all input values must be global or
+specifying quantities to histogram.
+</P>
+<HR>
+
+<P>Additional optional keywords also affect the operation of this fix.
+</P>
+<P>If the <I>mode</I> keyword is set to <I>scalar</I>, then all input values must
+be global scalars, or elements of global vectors.  If the <I>mode</I>
+keyword is set to <I>vector</I>, then all input values must be global or
 per-atom or local vectors, or columns of global or per-atom or local
-arrays.</p>
-<p>The <em>beyond</em> keyword determines how input values that fall outside the
-<em>lo</em> to <em>hi</em> bounds are treated.  Values such that <em>lo</em> &lt;= value &lt;=
-<em>hi</em> are assigned to one bin.  Values on a bin boundary are assigned
-to the lower of the 2 bins.  If <em>beyond</em> is set to <em>ignore</em> then
-values &lt; <em>lo</em> and values &gt; <em>hi</em> are ignored, i.e. they are not binned.
-If <em>beyond</em> is set to <em>end</em> then values &lt; <em>lo</em> are counted in the
-first bin and values &gt; <em>hi</em> are counted in the last bin.  If <em>beyond</em>
-is set to <em>extend</em> then two extra bins are created, so that there are
-Nbins+2 total bins.  Values &lt; <em>lo</em> are counted in the first bin and
-values &gt; <em>hi</em> are counted in the last bin (Nbins+1).  Values between
-<em>lo</em> and <em>hi</em> (inclusive) are counted in bins 2 thru Nbins+1.  The
-&#8220;coordinate&#8221; stored and printed for these two extra bins is <em>lo</em> and
-<em>hi</em>.</p>
-<p>The <em>ave</em> keyword determines how the histogram produced every <em>Nfreq</em>
+arrays.
+</P>
+<P>The <I>beyond</I> keyword determines how input values that fall outside the
+<I>lo</I> to <I>hi</I> bounds are treated.  Values such that <I>lo</I> <= value <=
+<I>hi</I> are assigned to one bin.  Values on a bin boundary are assigned
+to the lower of the 2 bins.  If <I>beyond</I> is set to <I>ignore</I> then
+values < <I>lo</I> and values > <I>hi</I> are ignored, i.e. they are not binned.
+If <I>beyond</I> is set to <I>end</I> then values < <I>lo</I> are counted in the
+first bin and values > <I>hi</I> are counted in the last bin.  If <I>beyond</I>
+is set to <I>extend</I> then two extra bins are created, so that there are
+Nbins+2 total bins.  Values < <I>lo</I> are counted in the first bin and
+values > <I>hi</I> are counted in the last bin (Nbins+1).  Values between
+<I>lo</I> and <I>hi</I> (inclusive) are counted in bins 2 thru Nbins+1.  The
+"coordinate" stored and printed for these two extra bins is <I>lo</I> and
+<I>hi</I>.
+</P>
+<P>The <I>ave</I> keyword determines how the histogram produced every <I>Nfreq</I>
 steps are averaged with histograms produced on previous steps that
-were multiples of <em>Nfreq</em>, before they are accessed by another output
-command or written to a file.</p>
-<p>If the <em>ave</em> setting is <em>one</em>, then the histograms produced on
-timesteps that are multiples of <em>Nfreq</em> are independent of each other;
-they are output as-is without further averaging.</p>
-<p>If the <em>ave</em> setting is <em>running</em>, then the histograms produced on
-timesteps that are multiples of <em>Nfreq</em> are summed and averaged in a
+were multiples of <I>Nfreq</I>, before they are accessed by another output
+command or written to a file.
+</P>
+<P>If the <I>ave</I> setting is <I>one</I>, then the histograms produced on
+timesteps that are multiples of <I>Nfreq</I> are independent of each other;
+they are output as-is without further averaging.
+</P>
+<P>If the <I>ave</I> setting is <I>running</I>, then the histograms produced on
+timesteps that are multiples of <I>Nfreq</I> are summed and averaged in a
 cumulative sense before being output.  Each bin value in the histogram
 is thus the average of the bin value produced on that timestep with
 all preceding values for the same bin.  This running average begins
 when the fix is defined; it can only be restarted by deleting the fix
-via the <a class="reference internal" href="unfix.html"><em>unfix</em></a> command, or by re-defining the fix by
-re-specifying it.</p>
-<p>If the <em>ave</em> setting is <em>window</em>, then the histograms produced on
-timesteps that are multiples of <em>Nfreq</em> are summed within a moving
-&#8220;window&#8221; of time, so that the last M histograms are used to produce
+via the <A HREF = "unfix.html">unfix</A> command, or by re-defining the fix by
+re-specifying it.
+</P>
+<P>If the <I>ave</I> setting is <I>window</I>, then the histograms produced on
+timesteps that are multiples of <I>Nfreq</I> are summed within a moving
+"window" of time, so that the last M histograms are used to produce
 the output.  E.g. if M = 3 and Nfreq = 1000, then the output on step
 10000 will be the combined histogram of the individual histograms on
 steps 8000,9000,10000.  Outputs on early steps will be sums over less
-than M histograms if they are not available.</p>
-<p>The <em>start</em> keyword specifies what timestep histogramming will begin
+than M histograms if they are not available.
+</P>
+<P>The <I>start</I> keyword specifies what timestep histogramming will begin
 on.  The default is step 0.  Often input values can be 0.0 at time 0,
-so setting <em>start</em> to a larger value can avoid including a 0.0 in
-a running or windowed histogram.</p>
-<p>The <em>file</em> keyword allows a filename to be specified.  Every <em>Nfreq</em>
+so setting <I>start</I> to a larger value can avoid including a 0.0 in
+a running or windowed histogram.
+</P>
+<P>The <I>file</I> keyword allows a filename to be specified.  Every <I>Nfreq</I>
 steps, one histogram is written to the file.  This includes a leading
 line that contains the timestep, number of bins, the total count of
 values contributing to the histogram, the count of values that were
-not histogrammed (see the <em>beyond</em> keyword), the minimum value
+not histogrammed (see the <I>beyond</I> keyword), the minimum value
 encountered, and the maximum value encountered.  The min/max values
 include values that were not histogrammed.  Following the leading
 line, one line per bin is written into the file.  Each line contains
-the bin #, the coordinate for the center of the bin (between <em>lo</em> and
-<em>hi</em>), the count of values in the bin, and the normalized count.  The
+the bin #, the coordinate for the center of the bin (between <I>lo</I> and
+<I>hi</I>), the count of values in the bin, and the normalized count.  The
 normalized count is the bin count divided by the total count (not
 including values not histogrammed), so that the normalized values sum
-to 1.0 across all bins.</p>
-<p>The <em>overwrite</em> keyword will continuously overwrite the output file
+to 1.0 across all bins.
+</P>
+<P>The <I>overwrite</I> keyword will continuously overwrite the output file
 with the latest output, so that it only contains one timestep worth of
-output.  This option can only be used with the <em>ave running</em> setting.</p>
-<p>The <em>title1</em> and <em>title2</em> and <em>title3</em> keywords allow specification of
+output.  This option can only be used with the <I>ave running</I> setting.
+</P>
+<P>The <I>title1</I> and <I>title2</I> and <I>title3</I> keywords allow specification of
 the strings that will be printed as the first 3 lines of the output
-file, assuming the <em>file</em> keyword was used.  LAMMPS uses default
-values for each of these, so they do not need to be specified.</p>
-<p>By default, these header lines are as follows:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="c"># Histogram for fix ID</span>
-<span class="c"># TimeStep Number-of-bins Total-counts Missing-counts Min-value Max-value</span>
-<span class="c"># Bin Coord Count Count/Total</span>
-</pre></div>
-</div>
-<p>In the first line, ID is replaced with the fix-ID.  The second line
+file, assuming the <I>file</I> keyword was used.  LAMMPS uses default
+values for each of these, so they do not need to be specified.
+</P>
+<P>By default, these header lines are as follows:
+</P>
+<PRE># Histogram for fix ID
+# TimeStep Number-of-bins Total-counts Missing-counts Min-value Max-value
+# Bin Coord Count Count/Total 
+</PRE>
+<P>In the first line, ID is replaced with the fix-ID.  The second line
 describes the six values that are printed at the first of each section
 of output.  The third describes the 4 values printed for each bin in
-the histogram.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
-are relevant to this fix.</p>
-<p>This fix produces a global vector and global array which can be
-accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.
+the histogram.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix.
+</P>
+<P>This fix produces a global vector and global array which can be
+accessed by various <A HREF = "Section_howto.html#howto_15">output commands</A>.
 The values can only be accessed on timesteps that are multiples of
-<em>Nfreq</em> since that is when a histogram is generated.  The global
-vector has 4 values:</p>
-<ul class="simple">
-<li>1 = total counts in the histogram</li>
-<li>2 = values that were not histogrammed (see <em>beyond</em> keyword)</li>
-<li>3 = min value of all input values, including ones not histogrammed</li>
-<li>4 = max value of all input values, including ones not histogrammed</li>
-</ul>
-<p>The global array has # of rows = Nbins and # of columns = 3.  The
+<I>Nfreq</I> since that is when a histogram is generated.  The global
+vector has 4 values:
+</P>
+<UL><LI>1 = total counts in the histogram
+<LI>2 = values that were not histogrammed (see <I>beyond</I> keyword)
+<LI>3 = min value of all input values, including ones not histogrammed
+<LI>4 = max value of all input values, including ones not histogrammed 
+</UL>
+<P>The global array has # of rows = Nbins and # of columns = 3.  The
 first column has the bin coordinate, the 2nd column has the count of
 values in that histogram bin, and the 3rd column has the bin count
 divided by the total count (not including missing counts), so that the
-values in the 3rd column sum to 1.0.</p>
-<p>The vector and array values calculated by this fix are all treated as
-&#8220;intensive&#8221;.  If this is not the case, e.g. due to histogramming
+values in the 3rd column sum to 1.0.
+</P>
+<P>The vector and array values calculated by this fix are all treated as
+"intensive".  If this is not the case, e.g. due to histogramming
 per-atom input values, then you will need to account for that when
-interpreting the values produced by this fix.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>, <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>, <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>,
-<a class="reference internal" href="variable.html"><em>variable</em></a>, <a class="reference internal" href="fix_ave_correlate.html"><em>fix ave/correlate</em></a>,</p>
-<p><strong>Default:</strong> none</p>
-<p>The option defaults are mode = scalar, ave = one, start = 0, no file
-output, beyond = ignore, and title 1,2,3 = strings as described above.</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
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\ No newline at end of file
+interpreting the values produced by this fix.
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute.html">compute</A>, <A HREF = "fix_ave_atom.html">fix ave/atom</A>, <A HREF = "fix_ave_spatial.html">fix
+ave/spatial</A>, <A HREF = "fix_ave_time.html">fix ave/time</A>,
+<A HREF = "variable.html">variable</A>, <A HREF = "fix_ave_correlate.html">fix ave/correlate</A>,
+</P>
+<P><B>Default:</B> none
+</P>
+<P>The option defaults are mode = scalar, ave = one, start = 0, no file
+output, beyond = ignore, and title 1,2,3 = strings as described above.
+</P>
+</HTML>
diff --git a/doc/fix_ave_spatial.html b/doc/fix_ave_spatial.html
index 4070005cfd..9d41f243ac 100644
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+++ b/doc/fix_ave_spatial.html
@@ -1,430 +1,353 @@
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-            
-  <div class="section" id="fix-ave-spatial-command">
-<span id="index-0"></span><h1>fix ave/spatial command<a class="headerlink" href="#fix-ave-spatial-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID ave/spatial Nevery Nrepeat Nfreq dim origin delta ... value1 value2 ... keyword args ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>ave/spatial = style name of this fix command</li>
-<li>Nevery = use input values every this many timesteps</li>
-<li>Nrepeat = # of times to use input values for calculating averages</li>
-<li>Nfreq = calculate averages every this many timesteps</li>
-<li>dim, origin, delta can be repeated 1, 2, or 3 times for 1d, 2d, or 3d bins</li>
-</ul>
-<pre class="literal-block">
-dim = <em>x</em> or <em>y</em> or <em>z</em>
-  origin = <em>lower</em> or <em>center</em> or <em>upper</em> or coordinate value (distance units)
-  delta = thickness of spatial bins in dim (distance units)
-</pre>
-<ul class="simple">
-<li>one or more input values can be listed</li>
-<li>value = vx, vy, vz, fx, fy, fz, density/mass, density/number, c_ID, c_ID[I], f_ID, f_ID[I], v_name</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>vx,vy,vz,fx,fy,fz = atom attribute (velocity, force component)
+
+
+<HR>
+
+<H3>fix ave/spatial command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID ave/spatial Nevery Nrepeat Nfreq dim origin delta ... value1 value2 ... keyword args ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>ave/spatial = style name of this fix command 
+
+<LI>Nevery = use input values every this many timesteps 
+
+<LI>Nrepeat = # of times to use input values for calculating averages 
+
+<LI>Nfreq = calculate averages every this many timesteps 
+
+<LI>dim, origin, delta can be repeated 1, 2, or 3 times for 1d, 2d, or 3d bins 
+
+<PRE>  dim = <I>x</I> or <I>y</I> or <I>z</I>
+  origin = <I>lower</I> or <I>center</I> or <I>upper</I> or coordinate value (distance units)
+  delta = thickness of spatial bins in dim (distance units) 
+</PRE>
+<LI>one or more input values can be listed 
+
+<LI>value = vx, vy, vz, fx, fy, fz, density/mass, density/number, c_ID, c_ID[I], f_ID, f_ID[I], v_name 
+
+<PRE>  vx,vy,vz,fx,fy,fz = atom attribute (velocity, force component)
   density/number, density/mass = number or mass density
   c_ID = per-atom vector calculated by a compute with ID
   c_ID[I] = Ith column of per-atom array calculated by a compute with ID
   f_ID = per-atom vector calculated by a fix with ID
   f_ID[I] = Ith column of per-atom array calculated by a fix with ID
-  v_name = per-atom vector calculated by an atom-style variable with name
-</pre></div>
-</div>
-<ul class="simple">
-<li>zero or more keyword/arg pairs may be appended</li>
-<li>keyword = <em>region</em> or <em>bound</em> or <em>discard</em> or <em>norm</em> or <em>ave</em> or <em>units</em> or <em>file</em> or <em>overwrite</em> or <em>title1</em> or <em>title2</em> or <em>title3</em></li>
-</ul>
-<pre class="literal-block">
-<em>region</em> arg = region-ID
-  <em>bound</em> args = x/y/z lo hi
-    x/y/z = <em>x</em> or <em>y</em> or <em>z</em> to bound bins in this dimension
-    lo = <em>lower</em> or coordinate value (distance units)
-    hi = <em>upper</em> or coordinate value (distance units)
-  <em>discard</em> arg = <em>mixed</em> or <em>no</em> or <em>yes</em>
+  v_name = per-atom vector calculated by an atom-style variable with name 
+</PRE>
+<LI>zero or more keyword/arg pairs may be appended 
+
+<LI>keyword = <I>region</I> or <I>bound</I> or <I>discard</I> or <I>norm</I> or <I>ave</I> or <I>units</I> or <I>file</I> or <I>overwrite</I> or <I>title1</I> or <I>title2</I> or <I>title3</I> 
+
+<PRE>  <I>region</I> arg = region-ID
+  <I>bound</I> args = x/y/z lo hi
+    x/y/z = <I>x</I> or <I>y</I> or <I>z</I> to bound bins in this dimension
+    lo = <I>lower</I> or coordinate value (distance units)
+    hi = <I>upper</I> or coordinate value (distance units)
+  <I>discard</I> arg = <I>mixed</I> or <I>no</I> or <I>yes</I>
     mixed = discard atoms outside bins only if bin bounds are explicitly set
     no = always keep out-of-bounds atoms
     yes = always discard out-of-bounds atoms
-  <em>norm</em> arg = <em>all</em> or <em>sample</em>
+  <I>norm</I> arg = <I>all</I> or <I>sample</I>
     region-ID = ID of region atoms must be in to contribute to spatial averaging
-  <em>ave</em> args = <em>one</em> or <em>running</em> or <em>window M</em>
+  <I>ave</I> args = <I>one</I> or <I>running</I> or <I>window M</I>
     one = output new average value every Nfreq steps
     running = output cumulative average of all previous Nfreq steps
     window M = output average of M most recent Nfreq steps
-  <em>units</em> arg = <em>box</em> or <em>lattice</em> or <em>reduced</em>
-  <em>file</em> arg = filename
+  <I>units</I> arg = <I>box</I> or <I>lattice</I> or <I>reduced</I>
+  <I>file</I> arg = filename
     filename = file to write results to
-  <em>overwrite</em> arg = none = overwrite output file with only latest output
-  <em>title1</em> arg = string
+  <I>overwrite</I> arg = none = overwrite output file with only latest output
+  <I>title1</I> arg = string
     string = text to print as 1st line of output file
-  <em>title2</em> arg = string
+  <I>title2</I> arg = string
     string = text to print as 2nd line of output file
-  <em>title3</em> arg = string
-    string = text to print as 3rd line of output file
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all ave/spatial 10000 1 10000 z lower 0.02 c_myCentro units reduced &amp;
-                      title1 &quot;My output values&quot;
+  <I>title3</I> arg = string
+    string = text to print as 3rd line of output file 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all ave/spatial 10000 1 10000 z lower 0.02 c_myCentro units reduced &
+                      title1 "My output values"
 fix 1 flow ave/spatial 100 10 1000 y 0.0 1.0 vx vz norm sample file vel.profile
 fix 1 flow ave/spatial 100 5 1000 z lower 1.0 y 0.0 2.5 density/mass ave running
-fix 1 flow ave/spatial 100 5 1000 z lower 1.0 y 0.0 2.5 density/mass bound y 5.0 20.0 discard yes ave running
-</pre></div>
-</div>
-<p><strong>IMPORTANT NOTE:</strong></p>
-<p>The fix ave/spatial command has been replaced by the more flexible
-<a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a> and <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> commands.  The fix ave/spatial
-command will be removed from LAMMPS sometime in the summer of 2015.</p>
-<p>Any fix ave/spatial command can be replaced by the two new commands.
+fix 1 flow ave/spatial 100 5 1000 z lower 1.0 y 0.0 2.5 density/mass bound y 5.0 20.0 discard yes ave running 
+</PRE>
+<P><B>IMPORTANT NOTE:</B>
+</P>
+<P> The fix ave/spatial command has been replaced by the more flexible
+<A HREF = "fix_ave_chunk.html">fix ave/chunk</A> and <A HREF = "compute_chunk_atom.html">compute
+chunk/atom</A> commands.  The fix ave/spatial
+command will be removed from LAMMPS sometime in the summer of 2015.
+</P>
+<P>Any fix ave/spatial command can be replaced by the two new commands.
 You simply need to split the fix ave/spatial arguments across the two
-new commands.  For example, this command:</p>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 flow ave/spatial 100 10 1000 y 0.0 1.0 vx vz norm sample file vel.profile
-</pre></div>
-</div>
-<p>could be replaced by:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute cc1 flow chunk/atom bin/1d y 0.0 1.0
-fix 1 flow ave/chunk 100 10 1000 cc1 vx vz norm sample file vel.profile
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Use one or more per-atom vectors as inputs every few timesteps, bin
+new commands.  For example, this command:
+</P>
+<PRE>fix 1 flow ave/spatial 100 10 1000 y 0.0 1.0 vx vz norm sample file vel.profile 
+</PRE>
+<P>could be replaced by:
+</P>
+<PRE>compute cc1 flow chunk/atom bin/1d y 0.0 1.0 
+fix 1 flow ave/chunk 100 10 1000 cc1 vx vz norm sample file vel.profile 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Use one or more per-atom vectors as inputs every few timesteps, bin
 their values spatially into 1d, 2d, or 3d bins based on current atom
 coordinates, and average the bin values over longer timescales.  The
-resulting bin averages can be used by other <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a> such as <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a>, and can also be written to a file.</p>
-<p>The group specified with the command means only atoms within the group
-contribute to bin averages.  If the <em>region</em> keyword is used, the atom
+resulting bin averages can be used by other <A HREF = "Section_howto.html#howto_15">output
+commands</A> such as <A HREF = "thermo_style.html">thermo_style
+custom</A>, and can also be written to a file.
+</P>
+<P>The group specified with the command means only atoms within the group
+contribute to bin averages.  If the <I>region</I> keyword is used, the atom
 must be in both the specified group and the specified geometric
-<a class="reference internal" href="region.html"><em>region</em></a> in order to contribute to bin averages.</p>
-<p>Each listed value can be an atom attribute (position, velocity, force
+<A HREF = "region.html">region</A> in order to contribute to bin averages.
+</P>
+<P>Each listed value can be an atom attribute (position, velocity, force
 component), a mass or number density, or the result of a
-<a class="reference internal" href="compute.html"><em>compute</em></a> or <a class="reference internal" href="fix.html"><em>fix</em></a> or the evaluation of an
-atom-style <a class="reference internal" href="variable.html"><em>variable</em></a>.  In the latter cases, the
+<A HREF = "compute.html">compute</A> or <A HREF = "fix.html">fix</A> or the evaluation of an
+atom-style <A HREF = "variable.html">variable</A>.  In the latter cases, the
 compute, fix, or variable must produce a per-atom quantity, not a
 global quantity.  If you wish to time-average global quantities from a
-compute, fix, or variable, then see the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command.</p>
-<p><a class="reference internal" href="compute.html"><em>Computes</em></a> that produce per-atom quantities are those
-which have the word <em>atom</em> in their style name.  See the doc pages for
-individual <a class="reference internal" href="fix.html"><em>fixes</em></a> to determine which ones produce per-atom
-quantities.  <a class="reference internal" href="variable.html"><em>Variables</em></a> of style <em>atom</em> are the only
+compute, fix, or variable, then see the <A HREF = "fix_ave_time.html">fix
+ave/time</A> command.
+</P>
+<P><A HREF = "compute.html">Computes</A> that produce per-atom quantities are those
+which have the word <I>atom</I> in their style name.  See the doc pages for
+individual <A HREF = "fix.html">fixes</A> to determine which ones produce per-atom
+quantities.  <A HREF = "variable.html">Variables</A> of style <I>atom</I> are the only
 ones that can be used with this fix since all other styles of variable
-produce global quantities.</p>
-<p>The per-atom values of each input vector are binned and averaged
-independently of the per-atom values in other input vectors.</p>
-<p>The size and dimensionality of the bins (1d = layers or slabs, 2d =
-pencils, 3d = boxes) are determined by the <em>dim</em>, <em>origin</em>, and
-<em>delta</em> settings and how many times they are specified (1, 2, or 3).
-See details below.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">This fix works by creating an array of size Nbins by
+produce global quantities.
+</P>
+<P>The per-atom values of each input vector are binned and averaged
+independently of the per-atom values in other input vectors.
+</P>
+<P>The size and dimensionality of the bins (1d = layers or slabs, 2d =
+pencils, 3d = boxes) are determined by the <I>dim</I>, <I>origin</I>, and
+<I>delta</I> settings and how many times they are specified (1, 2, or 3).
+See details below.
+</P>
+<P>IMPORTANT NOTE: This fix works by creating an array of size Nbins by
 Nvalues on each processor.  Nbins is the total number of bins; Nvalues
 is the number of input values specified.  Each processor loops over
 its atoms, tallying its values to the appropriate bin.  Then the
 entire array is summed across all processors.  This means that using a
 large number of bins (easy to do for 2d or 3d bins) will incur an
 overhead in memory and computational cost (summing across processors),
-so be careful to use reasonable numbers of bins.</p>
-</div>
-<hr class="docutils" />
-<p>The <em>Nevery</em>, <em>Nrepeat</em>, and <em>Nfreq</em> arguments specify on what
+so be careful to use reasonable numbers of bins.
+</P>
+<HR>
+
+<P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what
 timesteps the input values will be used to bin them and contribute to
 the average.  The final averaged quantities are generated on timesteps
-that are a multiples of <em>Nfreq</em>.  The average is over <em>Nrepeat</em>
+that are a multiples of <I>Nfreq</I>.  The average is over <I>Nrepeat</I>
 quantities, computed in the preceding portion of the simulation every
-<em>Nevery</em> timesteps.  <em>Nfreq</em> must be a multiple of <em>Nevery</em> and
-<em>Nevery</em> must be non-zero even if <em>Nrepeat</em> is 1.  Also, the timesteps
-contributing to the average value cannot overlap, i.e. Nfreq &gt;
-(Nrepeat-1)*Nevery is required.</p>
-<p>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
+<I>Nevery</I> timesteps.  <I>Nfreq</I> must be a multiple of <I>Nevery</I> and
+<I>Nevery</I> must be non-zero even if <I>Nrepeat</I> is 1.  Also, the timesteps
+contributing to the average value cannot overlap, i.e. Nfreq >
+(Nrepeat-1)*Nevery is required.
+</P>
+<P>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
 timesteps 90,92,94,96,98,100 will be used to compute the final average
 on timestep 100.  Similarly for timesteps 190,192,194,196,198,200 on
 timestep 200, etc.  If Nrepeat=1 and Nfreq = 100, then no time
 averaging is done; values are simply generated on timesteps
-100,200,etc.</p>
-<hr class="docutils" />
-<p>Each per-atom property is also averaged over atoms in each bin.  The
-way the averaging is one across the <em>Nrepeat</em> timesteps to produce
-output on the <em>Nfreq</em> timesteps, and across multiple <em>Nfreq</em> outputs,
-is determined by the <em>norm</em> and <em>av</em> keyword settings, as discussed
-below.</p>
-<p>Bins can be 1d layers or slabs, 2d pencils, or 3d boxes.  This depends
-on how many times (1, 2, or 3) the <em>dim</em>, <em>origin</em>, and <em>delta</em>
+100,200,etc.
+</P>
+<HR>
+
+<P>Each per-atom property is also averaged over atoms in each bin.  The
+way the averaging is one across the <I>Nrepeat</I> timesteps to produce
+output on the <I>Nfreq</I> timesteps, and across multiple <I>Nfreq</I> outputs,
+is determined by the <I>norm</I> and <I>av</I> keyword settings, as discussed
+below.
+</P>
+<P>Bins can be 1d layers or slabs, 2d pencils, or 3d boxes.  This depends
+on how many times (1, 2, or 3) the <I>dim</I>, <I>origin</I>, and <I>delta</I>
 settings are specified in the fix ave/spatial command.  For 2d or 3d
 bins, there is no restriction on specifying dim = x before dim = y, or
-dim = y before dim = z.  Bins in a particular <em>dim</em> have a bin size in
-that dimension given by <em>delta</em>.  Every Nfreq steps, when averaging is
+dim = y before dim = z.  Bins in a particular <I>dim</I> have a bin size in
+that dimension given by <I>delta</I>.  Every Nfreq steps, when averaging is
 being performed and the per-atom property is calculated for the first
 time, the number of bins and the bin sizes and boundaries are
 computed.  Thus if the simulation box changes size during a
 simulation, the number of bins and their boundaries may also change.
-In each dimension, bins are defined relative to a specified <em>origin</em>,
+In each dimension, bins are defined relative to a specified <I>origin</I>,
 which may be the lower/upper edge of the simulation box in that
 dimension, or its center point, or a specified coordinate value.
 Starting at the origin, sufficient bins are created in both directions
 to completely span the bin extent in that dimension.  By default the
-bin extent is the entire simulation box.</p>
-<p>The <em>bound</em> keyword can be used one or more times to limit the extent
+bin extent is the entire simulation box.
+</P>
+<P>The <I>bound</I> keyword can be used one or more times to limit the extent
 of bin coverage in specified dimensions, i.e. to only bin a portion of
-the box.  If the <em>lo</em> setting is <em>lower</em> or the <em>hi</em> setting is
-<em>upper</em>, the bin extent in that direction extends to the box boundary.
-If a numeric value is used for <em>lo</em> and/or <em>hi</em>, then the bin extent
-in the <em>lo</em> or <em>hi</em> direction extends only to that value, which is
+the box.  If the <I>lo</I> setting is <I>lower</I> or the <I>hi</I> setting is
+<I>upper</I>, the bin extent in that direction extends to the box boundary.
+If a numeric value is used for <I>lo</I> and/or <I>hi</I>, then the bin extent
+in the <I>lo</I> or <I>hi</I> direction extends only to that value, which is
 assumed to be inside (or at least near) the simulation box boundaries,
-though LAMMPS does not check for this.</p>
-<p>On each sampling timestep, each atom is mapped to the bin it currently
+though LAMMPS does not check for this.
+</P>
+<P>On each sampling timestep, each atom is mapped to the bin it currently
 belongs to, based on its current position.  Note that the group-ID and
 region keyword can exclude specific atoms from this operation, as
 discussed above.  Note that between reneighboring timesteps, atoms can
 move outside the current simulation box.  If the box is periodic (in
 that dimension) the atom is remapping into the periodic box for
 purposes of binning.  If the box in not periodic, the atom may have
-moved outside the bounds of any bin.</p>
-<p>The <em>discard</em> keyword determines what is done with any atom which is
-outside the bounds of any bin.  If <em>discard</em> is set to <em>yes</em>, the atom
-will be ignored and not contribute to any bin averages.  If <em>discard</em>
-is set to <em>no</em>, the atom will be counted as if it were in the first or
-last bin in that dimension.  If (discard* is set to <em>mixed</em>, which is
+moved outside the bounds of any bin.
+</P>
+<P>The <I>discard</I> keyword determines what is done with any atom which is
+outside the bounds of any bin.  If <I>discard</I> is set to <I>yes</I>, the atom
+will be ignored and not contribute to any bin averages.  If <I>discard</I>
+is set to <I>no</I>, the atom will be counted as if it were in the first or
+last bin in that dimension.  If (discard</I> is set to <I>mixed</I>, which is
 the default, it will only be counted in the first or last bin if bins
 extend to the box boundary in that dimension.  This is the case if the
-<em>bound</em> keyword settings are <em>lower</em> and <em>upper</em>, which is the
-default.  If the <em>bound</em> keyword settings are numeric values, then the
+<I>bound</I> keyword settings are <I>lower</I> and <I>upper</I>, which is the
+default.  If the <I>bound</I> keyword settings are numeric values, then the
 atom will be ignored if it is outside the bounds of any bin.  Note
 that in this case, it is possible that the first or last bin extends
-beyond the numeric <em>bounds</em> settings, depending on the specified
-<em>origin</em>.  If this is the case, the atom is only ignored if it is
+beyond the numeric <I>bounds</I> settings, depending on the specified
+<I>origin</I>.  If this is the case, the atom is only ignored if it is
 outside the first or last bin, not if it is simply outside the numeric
-<em>bounds</em> setting.</p>
-<p>For orthogonal simulation boxes, the bins are also layers, pencils, or
+<I>bounds</I> setting.
+</P>
+<P>For orthogonal simulation boxes, the bins are also layers, pencils, or
 boxes aligned with the xyz coordinate axes.  For triclinic
 (non-orthogonal) simulation boxes, the bins are so that they are
-parallel to the tilted faces of the simulation box.  See <a class="reference internal" href="Section_howto.html#howto-12"><span>this section</span></a> of the manual for a discussion of
+parallel to the tilted faces of the simulation box.  See <A HREF = "Section_howto.html#howto_12">this
+section</A> of the manual for a discussion of
 the geometry of triclinic boxes in LAMMPS.  As described there, a
 tilted simulation box has edge vectors a,b,c.  In that nomenclature,
-bins in the x dimension have faces with normals in the &#8220;b&#8221; cross &#8220;c&#8221;
-direction.  Bins in y have faces normal to the &#8220;a&#8221; cross &#8220;c&#8221;
-direction.  And bins in z have faces normal to the &#8220;a&#8221; cross &#8220;b&#8221;
+bins in the x dimension have faces with normals in the "b" cross "c"
+direction.  Bins in y have faces normal to the "a" cross "c"
+direction.  And bins in z have faces normal to the "a" cross "b"
 direction.  Note that in order to define the size and position of
-these bins in an unambiguous fashion, the <em>units</em> option must be set
-to <em>reduced</em> when using a triclinic simulation box, as noted below.</p>
-<hr class="docutils" />
-<p>The atom attribute values (vx,vy,vz,fx,fy,fz) are self-explanatory.
+these bins in an unambiguous fashion, the <I>units</I> option must be set
+to <I>reduced</I> when using a triclinic simulation box, as noted below.
+</P>
+<HR>
+
+<P>The atom attribute values (vx,vy,vz,fx,fy,fz) are self-explanatory.
 Note that other atom attributes (including atom postitions x,y,z) can
-be used as inputs to this fix by using the <a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a> command and then specifying
-an input value from that compute.</p>
-<p>The <em>density/number</em> value means the number density is computed in
-each bin, i.e. a weighting of 1 for each atom.  The <em>density/mass</em>
+be used as inputs to this fix by using the <A HREF = "compute_property_atom.html">compute
+property/atom</A> command and then specifying
+an input value from that compute.
+</P>
+<P>The <I>density/number</I> value means the number density is computed in
+each bin, i.e. a weighting of 1 for each atom.  The <I>density/mass</I>
 value means the mass density is computed in each bind, i.e. each atom
 is weighted by its mass.  The resulting density is normalized by the
 volume of the bin so that units of number/volume or density are
-output.  See the <a class="reference internal" href="units.html"><em>units</em></a> command doc page for the
-definition of density for each choice of units, e.g. gram/cm^3.</p>
-<p>If a value begins with &#8220;<a href="#id1"><span class="problematic" id="id2">c_</span></a>&#8221;, a compute ID must follow which has been
+output.  See the <A HREF = "units.html">units</A> command doc page for the
+definition of density for each choice of units, e.g. gram/cm^3.
+</P>
+<P>If a value begins with "c_", a compute ID must follow which has been
 previously defined in the input script.  If no bracketed integer is
 appended, the per-atom vector calculated by the compute is used.  If a
 bracketed integer is appended, the Ith column of the per-atom array
 calculated by the compute is used.  Users can also write code for
-their own compute styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
-<p>If a value begins with &#8220;<a href="#id3"><span class="problematic" id="id4">f_</span></a>&#8221;, a fix ID must follow which has been
+their own compute styles and <A HREF = "Section_modify.html">add them to LAMMPS</A>.
+</P>
+<P>If a value begins with "f_", a fix ID must follow which has been
 previously defined in the input script.  If no bracketed integer is
 appended, the per-atom vector calculated by the fix is used.  If a
 bracketed integer is appended, the Ith column of the per-atom array
 calculated by the fix is used.  Note that some fixes only produce
 their values on certain timesteps, which must be compatible with
-<em>Nevery</em>, else an error results.  Users can also write code for their
-own fix styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
-<p>If a value begins with &#8220;<a href="#id5"><span class="problematic" id="id6">v_</span></a>&#8221;, a variable name must follow which has
+<I>Nevery</I>, else an error results.  Users can also write code for their
+own fix styles and <A HREF = "Section_modify.html">add them to LAMMPS</A>.
+</P>
+<P>If a value begins with "v_", a variable name must follow which has
 been previously defined in the input script.  Variables of style
-<em>atom</em> can reference thermodynamic keywords and various per-atom
+<I>atom</I> can reference thermodynamic keywords and various per-atom
 attributes, or invoke other computes, fixes, or variables when they
 are evaluated, so this is a very general means of generating per-atom
-quantities to spatially average.</p>
-<hr class="docutils" />
-<p>Additional optional keywords also affect the operation of this fix.
-The <em>region</em>, <em>bound</em>, and <em>discard</em> keywords were discussed above.</p>
-<p>The <em>norm</em> keyword affects how averaging is done for the output
-produced every <em>Nfreq</em> timesteps.  For an <em>all</em> setting, a bin
-quantity is summed over all atoms in all <em>Nrepeat</em> samples, as is the
+quantities to spatially average.
+</P>
+<HR>
+
+<P>Additional optional keywords also affect the operation of this fix.
+The <I>region</I>, <I>bound</I>, and <I>discard</I> keywords were discussed above.
+</P>
+<P>The <I>norm</I> keyword affects how averaging is done for the output
+produced every <I>Nfreq</I> timesteps.  For an <I>all</I> setting, a bin
+quantity is summed over all atoms in all <I>Nrepeat</I> samples, as is the
 count of atoms in the bin.  The printed value for the bin is
 Total-quantity / Total-count.  In other words it is an average over
-the entire <em>Nfreq</em> timescale.</p>
-<p>For a <em>sample</em> setting, the bin quantity is summed over atoms for only
-a single sample, as is the count, and a &#8220;average sample value&#8221; is
+the entire <I>Nfreq</I> timescale.
+</P>
+<P>For a <I>sample</I> setting, the bin quantity is summed over atoms for only
+a single sample, as is the count, and a "average sample value" is
 computed, i.e. Sample-quantity / Sample-count.  The printed value for
-the bin is the average of the <em>Nrepeat</em> &#8220;average sample values&#8221;, In
-other words it is an average of an average.</p>
-<p>The <em>ave</em> keyword determines how the bin values produced every <em>Nfreq</em>
+the bin is the average of the <I>Nrepeat</I> "average sample values", In
+other words it is an average of an average.
+</P>
+<P>The <I>ave</I> keyword determines how the bin values produced every <I>Nfreq</I>
 steps are averaged with bin values produced on previous steps that
-were multiples of <em>Nfreq</em>, before they are accessed by another output
-command or written to a file.</p>
-<p>If the <em>ave</em> setting is <em>one</em>, then the bin values produced on
-timesteps that are multiples of <em>Nfreq</em> are independent of each other;
-they are output as-is without further averaging.</p>
-<p>If the <em>ave</em> setting is <em>running</em>, then the bin values produced on
-timesteps that are multiples of <em>Nfreq</em> are summed and averaged in a
+were multiples of <I>Nfreq</I>, before they are accessed by another output
+command or written to a file.
+</P>
+<P>If the <I>ave</I> setting is <I>one</I>, then the bin values produced on
+timesteps that are multiples of <I>Nfreq</I> are independent of each other;
+they are output as-is without further averaging.
+</P>
+<P>If the <I>ave</I> setting is <I>running</I>, then the bin values produced on
+timesteps that are multiples of <I>Nfreq</I> are summed and averaged in a
 cumulative sense before being output.  Each output bin value is thus
 the average of the bin value produced on that timestep with all
 preceding values for the same bin.  This running average begins when
 the fix is defined; it can only be restarted by deleting the fix via
-the <a class="reference internal" href="unfix.html"><em>unfix</em></a> command, or re-defining the fix by
-re-specifying it.</p>
-<p>If the <em>ave</em> setting is <em>window</em>, then the bin values produced on
-timesteps that are multiples of <em>Nfreq</em> are summed and averaged within
-a moving &#8220;window&#8221; of time, so that the last M values for the same bin
+the <A HREF = "unfix.html">unfix</A> command, or re-defining the fix by
+re-specifying it.
+</P>
+<P>If the <I>ave</I> setting is <I>window</I>, then the bin values produced on
+timesteps that are multiples of <I>Nfreq</I> are summed and averaged within
+a moving "window" of time, so that the last M values for the same bin
 are used to produce the output.  E.g. if M = 3 and Nfreq = 1000, then
 the output on step 10000 will be the average of the individual bin
 values on steps 8000,9000,10000.  Outputs on early steps will average
-over less than M values if they are not available.</p>
-<p>The <em>units</em> keyword determines the meaning of the distance units used
-for the bin size <em>delta</em> and for <em>origin</em> and <em>bounds</em> values if they
+over less than M values if they are not available.
+</P>
+<P>The <I>units</I> keyword determines the meaning of the distance units used
+for the bin size <I>delta</I> and for <I>origin</I> and <I>bounds</I> values if they
 are coordinate value.  For orthogonal simulation boxes, any of the 3
 options may be used.  For non-orthogonal (triclinic) simulation boxes,
-only the <em>reduced</em> option may be used.</p>
-<p>A <em>box</em> value selects standard distance units as defined by the
-<a class="reference internal" href="units.html"><em>units</em></a> command, e.g. Angstroms for units = real or metal.
-A <em>lattice</em> value means the distance units are in lattice spacings.
-The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have been previously used to
-define the lattice spacing.  A <em>reduced</em> value means normalized
+only the <I>reduced</I> option may be used.
+</P>
+<P>A <I>box</I> value selects standard distance units as defined by the
+<A HREF = "units.html">units</A> command, e.g. Angstroms for units = real or metal.
+A <I>lattice</I> value means the distance units are in lattice spacings.
+The <A HREF = "lattice.html">lattice</A> command must have been previously used to
+define the lattice spacing.  A <I>reduced</I> value means normalized
 unitless values between 0 and 1, which represent the lower and upper
-faces of the simulation box respectively.  Thus an <em>origin</em> value of
-0.5 means the center of the box in any dimension.  A <em>delta</em> value of
-0.1 means 10 bins span the box in that dimension.</p>
-<p>Consider a non-orthogonal box, with bins that are 1d layers or slabs
-in the x dimension.  No matter how the box is tilted, an <em>origin</em> of
-0.0 means start layers at the lower &#8220;b&#8221; cross &#8220;c&#8221; plane of the
-simulation box and an <em>origin</em> of 1.0 means to start layers at the
-upper &#8220;b&#8221; cross &#8220;c&#8221; face of the box.  A <em>delta</em> value of 0.1 means
+faces of the simulation box respectively.  Thus an <I>origin</I> value of
+0.5 means the center of the box in any dimension.  A <I>delta</I> value of
+0.1 means 10 bins span the box in that dimension.
+</P>
+<P>Consider a non-orthogonal box, with bins that are 1d layers or slabs
+in the x dimension.  No matter how the box is tilted, an <I>origin</I> of
+0.0 means start layers at the lower "b" cross "c" plane of the
+simulation box and an <I>origin</I> of 1.0 means to start layers at the
+upper "b" cross "c" face of the box.  A <I>delta</I> value of 0.1 means
 there will be 10 layers from 0.0 to 1.0, regardless of the current
-size or shape of the simulation box.</p>
-<p>The <em>file</em> keyword allows a filename to be specified.  Every <em>Nfreq</em>
+size or shape of the simulation box.
+</P>
+<P>The <I>file</I> keyword allows a filename to be specified.  Every <I>Nfreq</I>
 timesteps, a section of bin info will be written to a text file in the
 following format.  A line with the timestep and number of bin is
 written.  Then one line per bin is written, containing the bin ID
@@ -432,39 +355,45 @@ written.  Then one line per bin is written, containing the bin ID
 in the bin, and one or more calculated values.  The number of values
 in each line corresponds to the number of values specified in the fix
 ave/spatial command.  The number of atoms and the value(s) are average
-quantities.  If the value of the <em>units</em> keyword is <em>box</em> or
-<em>lattice</em>, the &#8220;coord&#8221; is printed in box units.  If the value of the
-<em>units</em> keyword is <em>reduced</em>, the &#8220;coord&#8221; is printed in reduced units
-(0-1).</p>
-<p>The <em>overwrite</em> keyword will continuously overwrite the output file
+quantities.  If the value of the <I>units</I> keyword is <I>box</I> or
+<I>lattice</I>, the "coord" is printed in box units.  If the value of the
+<I>units</I> keyword is <I>reduced</I>, the "coord" is printed in reduced units
+(0-1).
+</P>
+<P>The <I>overwrite</I> keyword will continuously overwrite the output file
 with the latest output, so that it only contains one timestep worth of
-output.  This option can only be used with the <em>ave running</em> setting.</p>
-<p>The <em>title1</em> and <em>title2</em> and <em>title3</em> keywords allow specification of
+output.  This option can only be used with the <I>ave running</I> setting.
+</P>
+<P>The <I>title1</I> and <I>title2</I> and <I>title3</I> keywords allow specification of
 the strings that will be printed as the first 3 lines of the output
-file, assuming the <em>file</em> keyword was used.  LAMMPS uses default
-values for each of these, so they do not need to be specified.</p>
-<p>By default, these header lines are as follows:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="c"># Spatial-averaged data for fix ID and group name</span>
-<span class="c"># Timestep Number-of-bins</span>
-<span class="c"># Bin Coord1 Coord2 Coord3 Count value1 value2 ...</span>
-</pre></div>
-</div>
-<p>In the first line, ID and name are replaced with the fix-ID and group
+file, assuming the <I>file</I> keyword was used.  LAMMPS uses default
+values for each of these, so they do not need to be specified.
+</P>
+<P>By default, these header lines are as follows:
+</P>
+<PRE># Spatial-averaged data for fix ID and group name
+# Timestep Number-of-bins
+# Bin Coord1 Coord2 Coord3 Count value1 value2 ... 
+</PRE>
+<P>In the first line, ID and name are replaced with the fix-ID and group
 name.  The second line describes the two values that are printed at
 the first of each section of output.  In the third line the values are
 replaced with the appropriate fields from the fix ave/spatial command.
 The Coord2 and Coord3 entries in the third line only appear for 2d and
 3d bins respectively.  For 1d bins, the word Coord1 is replaced by
-just Coord.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
-are relevant to this fix.</p>
-<p>This fix computes a global array of values which can be accessed by
-various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The values can
-only be accessed on timesteps that are multiples of <em>Nfreq</em> since that
+just Coord.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix.
+</P>
+<P>This fix computes a global array of values which can be accessed by
+various <A HREF = "Section_howto.html#howto_15">output commands</A>.  The values can
+only be accessed on timesteps that are multiples of <I>Nfreq</I> since that
 is when averaging is performed.  The global array has # of rows =
 Nbins and # of columns = Ndim+1+Nvalues, where Ndim = 1,2,3 for
 1d,2d,3d bins.  The first 1 or 2 or 3 columns have the bin coordinates
@@ -475,93 +404,32 @@ the current number of bins, than a 0.0 is returned by the fix instead
 of an error, since the number of bins can vary as a simulation runs,
 depending on the simulation box size.  2d or 3d bins are ordered so
 that the last dimension(s) vary fastest.  The array values calculated
-by this fix are &#8220;intensive&#8221;, since they are already normalized by the
-count of atoms in each bin.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>When the <em>ave</em> keyword is set to <em>running</em> or <em>window</em> then the number
+by this fix are "intensive", since they are already normalized by the
+count of atoms in each bin.
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>When the <I>ave</I> keyword is set to <I>running</I> or <I>window</I> then the number
 of bins must remain the same during the simulation, so that the
 appropriate averaging can be done.  This will be the case if the
-simulation box size doesn&#8217;t change or if the <em>units</em> keyword is set to
-<em>reduced</em>.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>, <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a>, <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>,
-<a class="reference internal" href="variable.html"><em>variable</em></a>, <a class="reference internal" href="fix_ave_correlate.html"><em>fix ave/correlate</em></a>,
-<a class="reference internal" href="fix_ave_spatial_sphere.html"><em>fix ave/spatial/sphere</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are bound = lower and upper in all dimensions,
+simulation box size doesn't change or if the <I>units</I> keyword is set to
+<I>reduced</I>.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute.html">compute</A>, <A HREF = "fix_ave_atom.html">fix ave/atom</A>, <A HREF = "fix_ave_histo.html">fix
+ave/histo</A>, <A HREF = "fix_ave_time.html">fix ave/time</A>,
+<A HREF = "variable.html">variable</A>, <A HREF = "fix_ave_correlate.html">fix ave/correlate</A>,
+<A HREF = "fix_ave_spatial_sphere.html">fix ave/spatial/sphere</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are bound = lower and upper in all dimensions,
 discard = mixed, norm = all, ave = one, units = lattice, no file
-output, and title 1,2,3 = strings as described above.</p>
-</div>
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-            
-  <div class="section" id="fix-ave-spatial-sphere-command">
-<span id="index-0"></span><h1>fix ave/spatial/sphere command<a class="headerlink" href="#fix-ave-spatial-sphere-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID ave/spatial/sphere Nevery Nrepeat Nfreq origin_x origin_y origin_z r_min r_max nbins value1 value2 ... keyword args ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>ave/spatial = style name of this fix command</li>
-<li>Nevery = use input values every this many timesteps</li>
-<li>Nrepeat = # of times to use input values for calculating averages</li>
-<li>Nfreq = calculate averages every this many timesteps</li>
-<li>origin_x, origin_y, origin_z = center of the sphere. can be the result of variables or computes (see below)</li>
-<li>r_min = radial distance at which binning begins</li>
-<li>r_max = radial distance at which binning ends</li>
-<li>nbins = number of spherical shells to create between r_min and r_max</li>
-<li>one or more input values can be listed</li>
-<li>value = vx, vy, vz, fx, fy, fz, density/mass, density/number, c_ID, c_ID[I], f_ID, f_ID[I], v_name</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>vx,vy,vz,fx,fy,fz = atom attribute (velocity, force component)
+
+
+<HR>
+
+<H3>fix ave/spatial/sphere command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID ave/spatial/sphere Nevery Nrepeat Nfreq origin_x origin_y origin_z r_min r_max nbins value1 value2 ... keyword args ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>ave/spatial = style name of this fix command 
+
+<LI>Nevery = use input values every this many timesteps 
+
+<LI>Nrepeat = # of times to use input values for calculating averages 
+
+<LI>Nfreq = calculate averages every this many timesteps 
+
+<LI>origin_x, origin_y, origin_z = center of the sphere. can be the result of variables or computes (see below) 
+
+<LI>r_min = radial distance at which binning begins 
+
+<LI>r_max = radial distance at which binning ends 
+
+<LI>nbins = number of spherical shells to create between r_min and r_max 
+
+<LI>one or more input values can be listed 
+
+<LI>value = vx, vy, vz, fx, fy, fz, density/mass, density/number, c_ID, c_ID[I], f_ID, f_ID[I], v_name 
+
+<PRE>  vx,vy,vz,fx,fy,fz = atom attribute (velocity, force component)
   density/number, density/mass = number or mass density
   c_ID = per-atom vector calculated by a compute with ID
   c_ID[I] = Ith column of per-atom array calculated by a compute with ID
   f_ID = per-atom vector calculated by a fix with ID
   f_ID[I] = Ith column of per-atom array calculated by a fix with ID
-  v_name = per-atom vector calculated by an atom-style variable with name
-</pre></div>
-</div>
-<ul class="simple">
-<li>zero or more keyword/arg pairs may be appended</li>
-<li>keyword = <em>region</em> or <em>norm</em> or <em>units</em> or <em>ave</em> or <em>file</em> or <em>overwrite</em> or <em>title1</em> or <em>title2</em> or <em>title3</em></li>
-</ul>
-<pre class="literal-block">
-<em>region</em> arg = region-ID
+  v_name = per-atom vector calculated by an atom-style variable with name 
+</PRE>
+<LI>zero or more keyword/arg pairs may be appended 
+
+<LI>keyword = <I>region</I> or <I>norm</I> or <I>units</I> or <I>ave</I> or <I>file</I> or <I>overwrite</I> or <I>title1</I> or <I>title2</I> or <I>title3</I> 
+
+<PRE>  <I>region</I> arg = region-ID
     region-ID = ID of region atoms must be in to contribute to spatial averaging
-  <em>norm</em> arg = <em>all</em> or <em>sample</em>
-  <em>units</em> arg = <em>box</em> or <em>lattice</em> or <em>reduced</em>
-  <em>ave</em> args = <em>one</em> or <em>running</em> or <em>window M</em>
+  <I>norm</I> arg = <I>all</I> or <I>sample</I>
+  <I>units</I> arg = <I>box</I> or <I>lattice</I> or <I>reduced</I>
+  <I>ave</I> args = <I>one</I> or <I>running</I> or <I>window M</I>
     one = output new average value every Nfreq steps
     running = output cumulative average of all previous Nfreq steps
     window M = output average of M most recent Nfreq steps
-  <em>file</em> arg = filename
+  <I>file</I> arg = filename
     filename = file to write results to
-  <em>overwrite</em> arg = none = overwrite output file with only latest output
-  <em>title1</em> arg = string
+  <I>overwrite</I> arg = none = overwrite output file with only latest output
+  <I>title1</I> arg = string
     string = text to print as 1st line of output file
-  <em>title2</em> arg = string
+  <I>title2</I> arg = string
     string = text to print as 2nd line of output file
-  <em>title3</em> arg = string
-    string = text to print as 3rd line of output file
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all ave/spatial/sphere 10000 1 10000 0.5 0.5 0.5 0.1 0.5 5 density/number vx vy vz units reduced title1 &quot;My output values&quot;
-fix 1 flow ave/spatial/sphere 100 10 1000 20.0 20.0 20.0 0.0 20.0 20 vx vz norm sample file vel.profile
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Use one or more per-atom vectors as inputs every few timesteps, bin
+  <I>title3</I> arg = string
+    string = text to print as 3rd line of output file 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all ave/spatial/sphere 10000 1 10000 0.5 0.5 0.5 0.1 0.5 5 density/number vx vy vz units reduced title1 "My output values"
+fix 1 flow ave/spatial/sphere 100 10 1000 20.0 20.0 20.0 0.0 20.0 20 vx vz norm sample file vel.profile 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Use one or more per-atom vectors as inputs every few timesteps, bin
 their values spatially into spherical shells based on current atom
 coordinates, and average the bin values over longer timescales.  The
-resulting bin averages can be used by other <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a> such as <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a>, and can also be written to a file.</p>
-<p>The group specified with the command means only atoms within the group
-contribute to bin averages.  If the <em>region</em> keyword is used, the atom
+resulting bin averages can be used by other <A HREF = "Section_howto.html#howto_15">output
+commands</A> such as <A HREF = "thermo_style.html">thermo_style
+custom</A>, and can also be written to a file.
+</P>
+<P>The group specified with the command means only atoms within the group
+contribute to bin averages.  If the <I>region</I> keyword is used, the atom
 must be in both the group and the specified geometric
-<a class="reference internal" href="region.html"><em>region</em></a> in order to contribute to bin averages.</p>
-<p>Each listed value can be an atom attribute (position, velocity, force
+<A HREF = "region.html">region</A> in order to contribute to bin averages.
+</P>
+<P>Each listed value can be an atom attribute (position, velocity, force
 component), a mass or number density, or the result of a
-<a class="reference internal" href="compute.html"><em>compute</em></a> or <a class="reference internal" href="fix.html"><em>fix</em></a> or the evaluation of an
-atom-style <a class="reference internal" href="variable.html"><em>variable</em></a>.  In the latter cases, the
+<A HREF = "compute.html">compute</A> or <A HREF = "fix.html">fix</A> or the evaluation of an
+atom-style <A HREF = "variable.html">variable</A>.  In the latter cases, the
 compute, fix, or variable must produce a per-atom quantity, not a
 global quantity.  If you wish to time-average global quantities from a
-compute, fix, or variable, then see the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command.</p>
-<p><a class="reference internal" href="compute.html"><em>Computes</em></a> that produce per-atom quantities are those
-which have the word <em>atom</em> in their style name.  See the doc pages for
-individual <a class="reference internal" href="fix.html"><em>fixes</em></a> to determine which ones produce per-atom
-quantities.  <a class="reference internal" href="variable.html"><em>Variables</em></a> of style <em>atom</em> are the only
+compute, fix, or variable, then see the <A HREF = "fix_ave_time.html">fix
+ave/time</A> command.
+</P>
+<P><A HREF = "compute.html">Computes</A> that produce per-atom quantities are those
+which have the word <I>atom</I> in their style name.  See the doc pages for
+individual <A HREF = "fix.html">fixes</A> to determine which ones produce per-atom
+quantities.  <A HREF = "variable.html">Variables</A> of style <I>atom</I> are the only
 ones that can be used with this fix since all other styles of variable
-produce global quantities.</p>
-<p>The per-atom values of each input vector are binned and averaged
-independently of the per-atom values in other input vectors.</p>
-<p><em>Nbins</em> specifies the number of spherical shells which will be created
-between r_min and r_max centered at (origin_x, origin_y, origin_z).</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">This fix works by creating an array of size Nbins by
+produce global quantities.
+</P>
+<P>The per-atom values of each input vector are binned and averaged
+independently of the per-atom values in other input vectors.
+</P>
+<P><I>Nbins</I> specifies the number of spherical shells which will be created
+between r_min and r_max centered at (origin_x, origin_y, origin_z).
+</P>
+<P>IMPORTANT NOTE: This fix works by creating an array of size Nbins by
 Nvalues on each processor.  Nbins is the total number of bins; Nvalues
 is the number of input values specified.  Each processor loops over
 its atoms, tallying its values to the appropriate bin.  Then the
 entire array is summed across all processors.  This means that using a
-large number of bins will incur an overhead in memory and computational
-cost (summing across processors), so be careful to use reasonable numbers
-of bins.</p>
-</div>
-<hr class="docutils" />
-<p>The <em>Nevery</em>, <em>Nrepeat</em>, and <em>Nfreq</em> arguments specify on what
+large number of bins will incur an overhead in memory and computational 
+cost (summing across processors), so be careful to use reasonable numbers 
+of bins.
+</P>
+<HR>
+
+<P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what
 timesteps the input values will be used to bin them and contribute to
 the average.  The final averaged quantities are generated on timesteps
-that are a multiples of <em>Nfreq</em>.  The average is over <em>Nrepeat</em>
+that are a multiples of <I>Nfreq</I>.  The average is over <I>Nrepeat</I>
 quantities, computed in the preceding portion of the simulation every
-<em>Nevery</em> timesteps.  <em>Nfreq</em> must be a multiple of <em>Nevery</em> and
-<em>Nevery</em> must be non-zero even if <em>Nrepeat</em> is 1.  Also, the timesteps
-contributing to the average value cannot overlap, i.e. Nfreq &gt;
-(Nrepeat-1)*Nevery is required.</p>
-<p>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
+<I>Nevery</I> timesteps.  <I>Nfreq</I> must be a multiple of <I>Nevery</I> and
+<I>Nevery</I> must be non-zero even if <I>Nrepeat</I> is 1.  Also, the timesteps
+contributing to the average value cannot overlap, i.e. Nfreq >
+(Nrepeat-1)*Nevery is required.
+</P>
+<P>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
 timesteps 90,92,94,96,98,100 will be used to compute the final average
 on timestep 100.  Similarly for timesteps 190,192,194,196,198,200 on
 timestep 200, etc.  If Nrepeat=1 and Nfreq = 100, then no time
 averaging is done; values are simply generated on timesteps
-100,200,etc.</p>
-<hr class="docutils" />
-<p>The <em>origin_x</em>, <em>origin_y</em>, and <em>origin_z</em> parameters may be specified
+100,200,etc.
+</P>
+<HR>
+
+<P>The <I>origin_x</I>, <I>origin_y</I>, and <I>origin_z</I> parameters may be specified
 by either a compute or a variable. This allows, for example, the
 center of the spherical bins to be attached to the center of mass of a
 group of atoms. If a variable origin is used and periodic boundary
 conditions are in effect, then the origin will be wrapped across
 periodic boundaries whenever it changes so that it is always inside
-the simulation box.</p>
-<hr class="docutils" />
-<p>The atom attribute values (vx,vy,vz,fx,fy,fz) are self-explanatory.
+the simulation box.
+</P>
+<HR>
+
+<P>The atom attribute values (vx,vy,vz,fx,fy,fz) are self-explanatory.
 Note that other atom attributes (including atom postitions x,y,z) can
-be used as inputs to this fix by using the <a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a> command and then specifying
-an input value from that compute.</p>
-<p>The <em>density/number</em> value means the number density is computed in
-each bin, i.e. a weighting of 1 for each atom.  The <em>density/mass</em>
+be used as inputs to this fix by using the <A HREF = "compute_property_atom.html">compute
+property/atom</A> command and then specifying
+an input value from that compute.
+</P>
+<P>The <I>density/number</I> value means the number density is computed in
+each bin, i.e. a weighting of 1 for each atom.  The <I>density/mass</I>
 value means the mass density is computed in each bin, i.e. each atom
 is weighted by its mass.  The resulting density is normalized by the
 volume of the bin so that units of number/volume or density are
-output.  See the <a class="reference internal" href="units.html"><em>units</em></a> command doc page for the
+output.  See the <A HREF = "units.html">units</A> command doc page for the
 definition of density for each choice of units, e.g. gram/cm^3.
-The bin volume will always be calculated in box units, independent
-of the use of the <em>units</em> keyword in this command.</p>
-<p>If a value begins with &#8220;<a href="#id1"><span class="problematic" id="id2">c_</span></a>&#8221;, a compute ID must follow which has been
+The bin volume will always be calculated in box units, independent 
+of the use of the <I>units</I> keyword in this command.
+</P>
+<P>If a value begins with "c_", a compute ID must follow which has been
 previously defined in the input script.  If no bracketed integer is
 appended, the per-atom vector calculated by the compute is used.  If a
 bracketed integer is appended, the Ith column of the per-atom array
 calculated by the compute is used.  Users can also write code for
-their own compute styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
-<p>If a value begins with &#8220;<a href="#id3"><span class="problematic" id="id4">f_</span></a>&#8221;, a fix ID must follow which has been
+their own compute styles and <A HREF = "Section_modify.html">add them to LAMMPS</A>.
+</P>
+<P>If a value begins with "f_", a fix ID must follow which has been
 previously defined in the input script.  If no bracketed integer is
 appended, the per-atom vector calculated by the fix is used.  If a
 bracketed integer is appended, the Ith column of the per-atom array
 calculated by the fix is used.  Note that some fixes only produce
 their values on certain timesteps, which must be compatible with
-<em>Nevery</em>, else an error results.  Users can also write code for their
-own fix styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
-<p>If a value begins with &#8220;<a href="#id5"><span class="problematic" id="id6">v_</span></a>&#8221;, a variable name must follow which has
+<I>Nevery</I>, else an error results.  Users can also write code for their
+own fix styles and <A HREF = "Section_modify.html">add them to LAMMPS</A>.
+</P>
+<P>If a value begins with "v_", a variable name must follow which has
 been previously defined in the input script.  Variables of style
-<em>atom</em> can reference thermodynamic keywords and various per-atom
+<I>atom</I> can reference thermodynamic keywords and various per-atom
 attributes, or invoke other computes, fixes, or variables when they
 are evaluated, so this is a very general means of generating per-atom
-quantities to spatially average.</p>
-<hr class="docutils" />
-<p>Additional optional keywords also affect the operation of this fix.
-The <em>region</em> keyword was discussed above.</p>
-<p>The <em>norm</em> keyword affects how averaging is done for the output
-produced every <em>Nfreq</em> timesteps.  For an <em>all</em> setting, a bin
-quantity is summed over all atoms in all <em>Nrepeat</em> samples, as is the
+quantities to spatially average.
+</P>
+<HR>
+
+<P>Additional optional keywords also affect the operation of this fix.
+The <I>region</I> keyword was discussed above.
+</P>
+<P>The <I>norm</I> keyword affects how averaging is done for the output
+produced every <I>Nfreq</I> timesteps.  For an <I>all</I> setting, a bin
+quantity is summed over all atoms in all <I>Nrepeat</I> samples, as is the
 count of atoms in the bin.  The printed value for the bin is
 Total-quantity / Total-count.  In other words it is an average over
-the entire <em>Nfreq</em> timescale.</p>
-<p>For a <em>sample</em> setting, the bin quantity is summed over atoms for only
-a single sample, as is the count, and a &#8220;average sample value&#8221; is
+the entire <I>Nfreq</I> timescale.
+</P>
+<P>For a <I>sample</I> setting, the bin quantity is summed over atoms for only
+a single sample, as is the count, and a "average sample value" is
 computed, i.e. Sample-quantity / Sample-count.  The printed value for
-the bin is the average of the <em>Nrepeat</em> &#8220;average sample values&#8221;, In
-other words it is an average of an average.</p>
-<p>The <em>ave</em> keyword determines how the bin values produced every <em>Nfreq</em>
+the bin is the average of the <I>Nrepeat</I> "average sample values", In
+other words it is an average of an average.
+</P>
+<P>The <I>ave</I> keyword determines how the bin values produced every <I>Nfreq</I>
 steps are averaged with bin values produced on previous steps that
-were multiples of <em>Nfreq</em>, before they are accessed by another output
-command or written to a file.</p>
-<p>If the <em>ave</em> setting is <em>one</em>, then the bin values produced on
-timesteps that are multiples of <em>Nfreq</em> are independent of each other;
-they are output as-is without further averaging.</p>
-<p>If the <em>ave</em> setting is <em>running</em>, then the bin values produced on
-timesteps that are multiples of <em>Nfreq</em> are summed and averaged in a
+were multiples of <I>Nfreq</I>, before they are accessed by another output
+command or written to a file.
+</P>
+<P>If the <I>ave</I> setting is <I>one</I>, then the bin values produced on
+timesteps that are multiples of <I>Nfreq</I> are independent of each other;
+they are output as-is without further averaging.
+</P>
+<P>If the <I>ave</I> setting is <I>running</I>, then the bin values produced on
+timesteps that are multiples of <I>Nfreq</I> are summed and averaged in a
 cumulative sense before being output.  Each output bin value is thus
 the average of the bin value produced on that timestep with all
 preceding values for the same bin.  This running average begins when
 the fix is defined; it can only be restarted by deleting the fix via
-the <a class="reference internal" href="unfix.html"><em>unfix</em></a> command, or re-defining the fix by
-re-specifying it.</p>
-<p>If the <em>ave</em> setting is <em>window</em>, then the bin values produced on
-timesteps that are multiples of <em>Nfreq</em> are summed and averaged within
-a moving &#8220;window&#8221; of time, so that the last M values for the same bin
+the <A HREF = "unfix.html">unfix</A> command, or re-defining the fix by
+re-specifying it.
+</P>
+<P>If the <I>ave</I> setting is <I>window</I>, then the bin values produced on
+timesteps that are multiples of <I>Nfreq</I> are summed and averaged within
+a moving "window" of time, so that the last M values for the same bin
 are used to produce the output.  E.g. if M = 3 and Nfreq = 1000, then
 the output on step 10000 will be the average of the individual bin
 values on steps 8000,9000,10000.  Outputs on early steps will average
-over less than M values if they are not available.</p>
-<p>The <em>units</em> keyword determines the meaning of the distance units used
+over less than M values if they are not available.
+</P>
+<P>The <I>units</I> keyword determines the meaning of the distance units used
 for the sphere origin and the two radial lengths.  For orthogonal
 simulation boxes, any of the 3 options may be used.  For
-non-orthogonal (triclinic) simulation boxes, only the <em>reduced</em> option
-may be used.</p>
-<p>A <em>box</em> value selects standard distance units as defined by the
-<a class="reference internal" href="units.html"><em>units</em></a> command, e.g. Angstroms for units = real or metal.
-A <em>lattice</em> value means the distance units are in lattice spacings.
-The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have been previously used to
-define the lattice spacing.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The <em>lattice</em> style may only be used if the lattice
-spacing is the same in each direction.</p>
-</div>
-<p>A <em>reduced</em> value means normalized unitless values between 0 and 1,
+non-orthogonal (triclinic) simulation boxes, only the <I>reduced</I> option
+may be used.
+</P>
+<P>A <I>box</I> value selects standard distance units as defined by the
+<A HREF = "units.html">units</A> command, e.g. Angstroms for units = real or metal.
+A <I>lattice</I> value means the distance units are in lattice spacings.
+The <A HREF = "lattice.html">lattice</A> command must have been previously used to
+define the lattice spacing.
+</P>
+<P>IMPORTANT NOTE: The <I>lattice</I> style may only be used if the lattice
+spacing is the same in each direction.
+</P>
+<P>A <I>reduced</I> value means normalized unitless values between 0 and 1,
 which represent the lower and upper faces of the simulation box
-respectively.  Thus an <em>origin</em> value of 0.5 means the center of the
-box in any dimension.</p>
-<p>The <em>file</em> keyword allows a filename to be specified.  Every <em>Nfreq</em>
+respectively.  Thus an <I>origin</I> value of 0.5 means the center of the
+box in any dimension.
+</P>
+<P>The <I>file</I> keyword allows a filename to be specified.  Every <I>Nfreq</I>
 timesteps, a section of bin info will be written to a text file in the
 following format.  A line with the timestep and number of bin is
 written.  Then one line per bin is written, containing the bin ID
@@ -343,135 +261,82 @@ written.  Then one line per bin is written, containing the bin ID
 the bin, and one or more calculated values.  The number of values in
 each line corresponds to the number of values specified in the fix
 ave/spatial command.  The number of atoms and the value(s) are average
-quantities.  If the value of the <em>units</em> keyword is <em>box</em> or
-<em>lattice</em>, the &#8220;coord&#8221; is printed in box units.  If the value of the
-<em>units</em> keyword is <em>reduced</em>, the &#8220;coord&#8221; is printed in reduced units
-(0-1).</p>
-<p>The <em>overwrite</em> keyword will continuously overwrite the output file
+quantities.  If the value of the <I>units</I> keyword is <I>box</I> or
+<I>lattice</I>, the "coord" is printed in box units.  If the value of the
+<I>units</I> keyword is <I>reduced</I>, the "coord" is printed in reduced units
+(0-1).
+</P>
+<P>The <I>overwrite</I> keyword will continuously overwrite the output file
 with the latest output, so that it only contains one timestep worth of
-output.  This option can only be used with the <em>ave running</em> setting.</p>
-<p>The <em>title1</em> and <em>title2</em> and <em>title3</em> keywords allow specification of
+output.  This option can only be used with the <I>ave running</I> setting.
+</P>
+<P>The <I>title1</I> and <I>title2</I> and <I>title3</I> keywords allow specification of
 the strings that will be printed as the first 3 lines of the output
-file, assuming the <em>file</em> keyword was used.  LAMMPS uses default
-values for each of these, so they do not need to be specified.</p>
-<p>By default, these header lines are as follows:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="c"># Spatial-averaged data for fix ID and group name</span>
-<span class="c"># Timestep Number-of-bins</span>
-<span class="c"># Bin r Count value1 value2 ...</span>
-</pre></div>
-</div>
-<p>In the first line, ID and name are replaced with the fix-ID and group
+file, assuming the <I>file</I> keyword was used.  LAMMPS uses default
+values for each of these, so they do not need to be specified.
+</P>
+<P>By default, these header lines are as follows:
+</P>
+<PRE># Spatial-averaged data for fix ID and group name
+# Timestep Number-of-bins
+# Bin r Count value1 value2 ... 
+</PRE>
+<P>In the first line, ID and name are replaced with the fix-ID and group
 name.  The second line describes the two values that are printed at
 the first of each section of output.  In the third line the values are
 replaced with the appropriate fields from the fix ave/spatial command.
 The Coord2 and Coord3 entries in the third line only appear for 2d and
 3d bins respectively.  For 1d bins, the word Coord1 is replaced by
-just Coord.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
-are relevant to this fix.</p>
-<p>This fix computes a global array of values which can be accessed by
-various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The values can
-only be accessed on timesteps that are multiples of <em>Nfreq</em> since that
+just Coord.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix.
+</P>
+<P>This fix computes a global array of values which can be accessed by
+various <A HREF = "Section_howto.html#howto_15">output commands</A>.  The values can
+only be accessed on timesteps that are multiples of <I>Nfreq</I> since that
 is when averaging is performed.  The global array has # of rows =
 Nbins and # of columns = 2+Nvalues.  The first column contains the
-radius at the center of the shell. For units <em>reduced</em>, this is in
-reduced units, while for units <em>box</em> and <em>lattice</em> this is in box
+radius at the center of the shell. For units <I>reduced</I>, this is in
+reduced units, while for units <I>box</I> and <I>lattice</I> this is in box
 units. The next column has the count of atoms in that bin, and the
 remaining columns are the Nvalue quantities.  When the array is
 accessed with an I that exceeds the current number of bins, than a 0.0
 is returned by the fix instead of an error.  The array values
-calculated by this fix are &#8220;intensive&#8221;, since they are already
-normalized by the count of atoms in each bin.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>When the <em>ave</em> keyword is set to <em>running</em> or <em>window</em> then the number
+calculated by this fix are "intensive", since they are already
+normalized by the count of atoms in each bin.
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>When the <I>ave</I> keyword is set to <I>running</I> or <I>window</I> then the number
 of bins must remain the same during the simulation, so that the
 appropriate averaging can be done.  This will be the case if the
-simulation box size doesn&#8217;t change or if the <em>units</em> keyword is set to
-<em>reduced</em>.</p>
-<p>This style is part of the USER-MISC package. It is only enabled if
-LAMMPS is build with that package. See the <span class="xref std std-ref">Making of LAMMPS</span> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>, <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a>, <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>,
-<a class="reference internal" href="variable.html"><em>variable</em></a>, <a class="reference internal" href="fix_ave_correlate.html"><em>fix ave/correlate</em></a>,
-<a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>,</p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are norm = all, ave = one, units = lattice, no
-file output, and title 1,2,3 = strings as described above.</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
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-    <p>
-        &copy; Copyright .
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-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
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\ No newline at end of file
+simulation box size doesn't change or if the <I>units</I> keyword is set to
+<I>reduced</I>.
+</P>
+<P>This style is part of the USER-MISC package. It is only enabled if
+LAMMPS is build with that package. See the <A HREF = "Section_start.html#3">Making of
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute.html">compute</A>, <A HREF = "fix_ave_atom.html">fix ave/atom</A>, <A HREF = "fix_ave_histo.html">fix
+ave/histo</A>, <A HREF = "fix_ave_time.html">fix ave/time</A>,
+<A HREF = "variable.html">variable</A>, <A HREF = "fix_ave_correlate.html">fix ave/correlate</A>,
+<A HREF = "fix_ave_spatial.html">fix ave/spatial</A>,
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are norm = all, ave = one, units = lattice, no
+file output, and title 1,2,3 = strings as described above.
+</P>
+</HTML>
diff --git a/doc/fix_ave_time.html b/doc/fix_ave_time.html
index 55cb2b333b..77c0fd34d8 100644
--- a/doc/fix_ave_time.html
+++ b/doc/fix_ave_time.html
@@ -1,473 +1,334 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            <a href="http://lammps.sandia.gov">Website</a>
-            <a href="Section_commands.html#comm">Commands</a>
-        
-      </li>
-  </ul>
-  <hr/>
-  
-</div>
-          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
-           <div itemprop="articleBody">
-            
-  <div class="section" id="fix-ave-time-command">
-<span id="index-0"></span><h1>fix ave/time command<a class="headerlink" href="#fix-ave-time-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID ave/time Nevery Nrepeat Nfreq value1 value2 ... keyword args ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>ave/time = style name of this fix command</li>
-<li>Nevery = use input values every this many timesteps</li>
-<li>Nrepeat = # of times to use input values for calculating averages</li>
-<li>Nfreq = calculate averages every this many timesteps</li>
-<li>one or more input values can be listed</li>
-<li>value = c_ID, c_ID[N], f_ID, f_ID[N], v_name</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>c_ID = global scalar, vector, or array calculated by a compute with ID
+
+
+<HR>
+
+<H3>fix ave/time command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID ave/time Nevery Nrepeat Nfreq value1 value2 ... keyword args ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>ave/time = style name of this fix command 
+
+<LI>Nevery = use input values every this many timesteps 
+
+<LI>Nrepeat = # of times to use input values for calculating averages 
+
+<LI>Nfreq = calculate averages every this many timesteps 
+
+<LI>one or more input values can be listed 
+
+<LI>value = c_ID, c_ID[N], f_ID, f_ID[N], v_name 
+
+<PRE>  c_ID = global scalar, vector, or array calculated by a compute with ID
   c_ID[I] = Ith component of global vector or Ith column of global array calculated by a compute with ID
   f_ID = global scalar, vector, or array calculated by a fix with ID
   f_ID[I] = Ith component of global vector or Ith column of global array calculated by a fix with ID
-  v_name = global value calculated by an equal-style variable with name
-</pre></div>
-</div>
-<ul class="simple">
-<li>zero or more keyword/arg pairs may be appended</li>
-<li>keyword = <em>mode</em> or <em>file</em> or <em>ave</em> or <em>start</em> or <em>off</em> or <em>overwrite</em> or <em>title1</em> or <em>title2</em> or <em>title3</em></li>
-</ul>
-<pre class="literal-block">
-<em>mode</em> arg = <em>scalar</em> or <em>vector</em>
+  v_name = global value calculated by an equal-style variable with name 
+</PRE>
+<LI>zero or more keyword/arg pairs may be appended 
+
+<LI>keyword = <I>mode</I> or <I>file</I> or <I>ave</I> or <I>start</I> or <I>off</I> or <I>overwrite</I> or <I>title1</I> or <I>title2</I> or <I>title3</I> 
+
+<PRE>  <I>mode</I> arg = <I>scalar</I> or <I>vector</I>
     scalar = all input values are global scalars
     vector = all input values are global vectors or global arrays
-  <em>ave</em> args = <em>one</em> or <em>running</em> or <em>window M</em>
+  <I>ave</I> args = <I>one</I> or <I>running</I> or <I>window M</I>
     one = output a new average value every Nfreq steps
     running = output cummulative average of all previous Nfreq steps
     window M = output average of M most recent Nfreq steps
-  <em>start</em> args = Nstart
+  <I>start</I> args = Nstart
     Nstart = start averaging on this timestep
-  <em>off</em> arg = M = do not average this value
+  <I>off</I> arg = M = do not average this value
     M = value # from 1 to Nvalues
-  <em>file</em> arg = filename
+  <I>file</I> arg = filename
     filename = name of file to output time averages to
-  <em>overwrite</em> arg = none = overwrite output file with only latest output
-  <em>title1</em> arg = string
+  <I>overwrite</I> arg = none = overwrite output file with only latest output
+  <I>title1</I> arg = string
     string = text to print as 1st line of output file
-  <em>title2</em> arg = string
+  <I>title2</I> arg = string
     string = text to print as 2nd line of output file
-  <em>title3</em> arg = string
-    string = text to print as 3rd line of output file, only for vector mode
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all ave/time 100 5 1000 c_myTemp c_thermo_temp file temp.profile
-fix 1 all ave/time 100 5 1000 c_thermo_press[2] ave window 20 &amp;
-                              title1 &quot;My output values&quot;
-fix 1 all ave/time 1 100 1000 f_indent f_indent[1] file temp.indent off 1
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Use one or more global values as inputs every few timesteps, and
+  <I>title3</I> arg = string
+    string = text to print as 3rd line of output file, only for vector mode 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all ave/time 100 5 1000 c_myTemp c_thermo_temp file temp.profile
+fix 1 all ave/time 100 5 1000 c_thermo_press[2] ave window 20 &
+                              title1 "My output values"
+fix 1 all ave/time 1 100 1000 f_indent f_indent[1] file temp.indent off 1 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Use one or more global values as inputs every few timesteps, and
 average them over longer timescales.  The resulting averages can be
-used by other <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a> such as
-<a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a>, and can also be written to a
+used by other <A HREF = "Section_howto.html#howto_15">output commands</A> such as
+<A HREF = "thermo_style.html">thermo_style custom</A>, and can also be written to a
 file.  Note that if no time averaging is done, this command can be
 used as a convenient way to simply output one or more global values to
-a file.</p>
-<p>The group specified with this command is ignored.  However, note that
+a file.
+</P>
+<P>The group specified with this command is ignored.  However, note that
 specified values may represent calculations performed by computes and
-fixes which store their own &#8220;group&#8221; definitions.</p>
-<p>Each listed value can be the result of a <a class="reference internal" href="compute.html"><em>compute</em></a> or
-<a class="reference internal" href="fix.html"><em>fix</em></a> or the evaluation of an equal-style
-<a class="reference internal" href="variable.html"><em>variable</em></a>.  In each case, the compute, fix, or variable
+fixes which store their own "group" definitions.
+</P>
+<P>Each listed value can be the result of a <A HREF = "compute.html">compute</A> or
+<A HREF = "fix.html">fix</A> or the evaluation of an equal-style
+<A HREF = "variable.html">variable</A>.  In each case, the compute, fix, or variable
 must produce a global quantity, not a per-atom or local quantity.  If
 you wish to spatial- or time-average or histogram per-atom quantities
-from a compute, fix, or variable, then see the <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>, <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>,
-or <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a> commands.  If you wish to sum a
-per-atom quantity into a single global quantity, see the <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> command.</p>
-<p><a class="reference internal" href="compute.html"><em>Computes</em></a> that produce global quantities are those which
-do not have the word <em>atom</em> in their style name.  Only a few
-<a class="reference internal" href="fix.html"><em>fixes</em></a> produce global quantities.  See the doc pages for
+from a compute, fix, or variable, then see the <A HREF = "fix_ave_spatial.html">fix
+ave/spatial</A>, <A HREF = "fix_ave_atom.html">fix ave/atom</A>,
+or <A HREF = "fix_ave_histo.html">fix ave/histo</A> commands.  If you wish to sum a
+per-atom quantity into a single global quantity, see the <A HREF = "compute_reduce.html">compute
+reduce</A> command.
+</P>
+<P><A HREF = "compute.html">Computes</A> that produce global quantities are those which
+do not have the word <I>atom</I> in their style name.  Only a few
+<A HREF = "fix.html">fixes</A> produce global quantities.  See the doc pages for
 individual fixes for info on which ones produce such values.
-<a class="reference internal" href="variable.html"><em>Variables</em></a> of style <em>equal</em> are the only ones that can
-be used with this fix.  Variables of style <em>atom</em> cannot be used,
-since they produce per-atom values.</p>
-<p>The input values must either be all scalars or all vectors (or
-arrays), depending on the setting of the <em>mode</em> keyword.  In both
+<A HREF = "variable.html">Variables</A> of style <I>equal</I> are the only ones that can
+be used with this fix.  Variables of style <I>atom</I> cannot be used,
+since they produce per-atom values.
+</P>
+<P>The input values must either be all scalars or all vectors (or
+arrays), depending on the setting of the <I>mode</I> keyword.  In both
 cases, the averaging is performed independently on each input value.
 I.e. each input scalar is averaged independently and each element of
-each input vector (or array) is averaged independently.</p>
-<p>If <em>mode</em> = vector, then the input values may either be vectors or
-arrays and all must be the same &#8220;length&#8221;, which is the length of the
+each input vector (or array) is averaged independently.
+</P>
+<P>If <I>mode</I> = vector, then the input values may either be vectors or
+arrays and all must be the same "length", which is the length of the
 vector or number of rows in the array.  If a global array is listed,
 then it is the same as if the individual columns of the array had been
 listed one by one.  E.g. these 2 fix ave/time commands are equivalent,
-since the <a class="reference internal" href="compute_rdf.html"><em>compute rdf</em></a> command creates, in this
-case, a global array with 3 columns, each of length 50:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute myRDF all rdf 50 1 2
+since the <A HREF = "compute_rdf.html">compute rdf</A> command creates, in this
+case, a global array with 3 columns, each of length 50:
+</P>
+<PRE>compute myRDF all rdf 50 1 2
 fix 1 all ave/time 100 1 100 c_myRDF file tmp1.rdf mode vector
-fix 2 all ave/time 100 1 100 c_myRDF[1] c_myRDF[2] c_myRDF[3] file tmp2.rdf mode vector
-</pre></div>
-</div>
-<hr class="docutils" />
-<p>The <em>Nevery</em>, <em>Nrepeat</em>, and <em>Nfreq</em> arguments specify on what
+fix 2 all ave/time 100 1 100 c_myRDF[1] c_myRDF[2] c_myRDF[3] file tmp2.rdf mode vector 
+</PRE>
+<HR>
+
+<P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what
 timesteps the input values will be used in order to contribute to the
 average.  The final averaged quantities are generated on timesteps
-that are a mlutiple of <em>Nfreq</em>.  The average is over <em>Nrepeat</em>
+that are a mlutiple of <I>Nfreq</I>.  The average is over <I>Nrepeat</I>
 quantities, computed in the preceding portion of the simulation every
-<em>Nevery</em> timesteps.  <em>Nfreq</em> must be a multiple of <em>Nevery</em> and
-<em>Nevery</em> must be non-zero even if <em>Nrepeat</em> is 1.  Also, the timesteps
-contributing to the average value cannot overlap, i.e. Nfreq &gt;
-(Nrepeat-1)*Nevery is required.</p>
-<p>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
+<I>Nevery</I> timesteps.  <I>Nfreq</I> must be a multiple of <I>Nevery</I> and
+<I>Nevery</I> must be non-zero even if <I>Nrepeat</I> is 1.  Also, the timesteps
+contributing to the average value cannot overlap, i.e. Nfreq >
+(Nrepeat-1)*Nevery is required.
+</P>
+<P>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
 timesteps 90,92,94,96,98,100 will be used to compute the final average
 on timestep 100.  Similarly for timesteps 190,192,194,196,198,200 on
 timestep 200, etc.  If Nrepeat=1 and Nfreq = 100, then no time
 averaging is done; values are simply generated on timesteps
-100,200,etc.</p>
-<hr class="docutils" />
-<p>If a value begins with &#8220;<a href="#id1"><span class="problematic" id="id2">c_</span></a>&#8221;, a compute ID must follow which has been
-previously defined in the input script.  If <em>mode</em> = scalar, then if
+100,200,etc.
+</P>
+<HR>
+
+<P>If a value begins with "c_", a compute ID must follow which has been
+previously defined in the input script.  If <I>mode</I> = scalar, then if
 no bracketed term is appended, the global scalar calculated by the
 compute is used.  If a bracketed term is appended, the Ith element of
-the global vector calculated by the compute is used.  If <em>mode</em> =
+the global vector calculated by the compute is used.  If <I>mode</I> =
 vector, then if no bracketed term is appended, the global vector
 calculated by the compute is used.  Or if the compute calculates an
 array, all of the columns of the global array are used as if they had
 been specified as individual vectors (see description above).  If a
 bracketed term is appended, the Ith column of the global array
-calculated by the compute is used.</p>
-<p>Note that there is a <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> command
+calculated by the compute is used.
+</P>
+<P>Note that there is a <A HREF = "compute_reduce.html">compute reduce</A> command
 which can sum per-atom quantities into a global scalar or vector which
 can thus be accessed by fix ave/time.  Or it can be a compute defined
-not in your input script, but by <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a> or other fixes such as <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> or <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>.  See
+not in your input script, but by <A HREF = "thermo_style.html">thermodynamic
+output</A> or other fixes such as <A HREF = "fix_nh.html">fix
+nvt</A> or <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>.  See
 the doc pages for these commands which give the IDs of these computes.
-Users can also write code for their own compute styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
-<p>If a value begins with &#8220;<a href="#id3"><span class="problematic" id="id4">f_</span></a>&#8221;, a fix ID must follow which has been
-previously defined in the input script.  If <em>mode</em> = scalar, then if
+Users can also write code for their own compute styles and <A HREF = "Section_modify.html">add them
+to LAMMPS</A>.
+</P>
+<P>If a value begins with "f_", a fix ID must follow which has been
+previously defined in the input script.  If <I>mode</I> = scalar, then if
 no bracketed term is appended, the global scalar calculated by the fix
 is used.  If a bracketed term is appended, the Ith element of the
-global vector calculated by the fix is used.  If <em>mode</em> = vector, then
+global vector calculated by the fix is used.  If <I>mode</I> = vector, then
 if no bracketed term is appended, the global vector calculated by the
 fix is used.  Or if the fix calculates an array, all of the columns of
 the global array are used as if they had been specified as individual
 vectors (see description above).  If a bracketed term is appended, the
-Ith column of the global array calculated by the fix is used.</p>
-<p>Note that some fixes only produce their values on certain timesteps,
-which must be compatible with <em>Nevery</em>, else an error will result.
-Users can also write code for their own fix styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
-<p>If a value begins with &#8220;<a href="#id5"><span class="problematic" id="id6">v_</span></a>&#8221;, a variable name must follow which has
+Ith column of the global array calculated by the fix is used.
+</P>
+<P>Note that some fixes only produce their values on certain timesteps,
+which must be compatible with <I>Nevery</I>, else an error will result.
+Users can also write code for their own fix styles and <A HREF = "Section_modify.html">add them to
+LAMMPS</A>.
+</P>
+<P>If a value begins with "v_", a variable name must follow which has
 been previously defined in the input script.  Variables can only be
-used as input for <em>mode</em> = scalar.  Only equal-style variables can be
-referenced.  See the <a class="reference internal" href="variable.html"><em>variable</em></a> command for details.
-Note that variables of style <em>equal</em> define a formula which can
+used as input for <I>mode</I> = scalar.  Only equal-style variables can be
+referenced.  See the <A HREF = "variable.html">variable</A> command for details.
+Note that variables of style <I>equal</I> define a formula which can
 reference individual atom properties or thermodynamic keywords, or
 they can invoke other computes, fixes, or variables when they are
 evaluated, so this is a very general means of specifying quantities to
-time average.</p>
-<hr class="docutils" />
-<p>Additional optional keywords also affect the operation of this fix.</p>
-<p>If the <em>mode</em> keyword is set to <em>scalar</em>, then all input values must
-be global scalars, or elements of global vectors.  If the <em>mode</em>
-keyword is set to <em>vector</em>, then all input values must be global
+time average.
+</P>
+<HR>
+
+<P>Additional optional keywords also affect the operation of this fix.
+</P>
+<P>If the <I>mode</I> keyword is set to <I>scalar</I>, then all input values must
+be global scalars, or elements of global vectors.  If the <I>mode</I>
+keyword is set to <I>vector</I>, then all input values must be global
 vectors, or columns of global arrays.  They can also be global arrays,
 which are converted into a series of global vectors (one per column),
-as explained above.</p>
-<p>The <em>ave</em> keyword determines how the values produced every <em>Nfreq</em>
+as explained above.
+</P>
+<P>The <I>ave</I> keyword determines how the values produced every <I>Nfreq</I>
 steps are averaged with values produced on previous steps that were
-multiples of <em>Nfreq</em>, before they are accessed by another output
-command or written to a file.</p>
-<p>If the <em>ave</em> setting is <em>one</em>, then the values produced on timesteps
-that are multiples of <em>Nfreq</em> are independent of each other; they are
-output as-is without further averaging.</p>
-<p>If the <em>ave</em> setting is <em>running</em>, then the values produced on
-timesteps that are multiples of <em>Nfreq</em> are summed and averaged in a
+multiples of <I>Nfreq</I>, before they are accessed by another output
+command or written to a file.
+</P>
+<P>If the <I>ave</I> setting is <I>one</I>, then the values produced on timesteps
+that are multiples of <I>Nfreq</I> are independent of each other; they are
+output as-is without further averaging.
+</P>
+<P>If the <I>ave</I> setting is <I>running</I>, then the values produced on
+timesteps that are multiples of <I>Nfreq</I> are summed and averaged in a
 cummulative sense before being output.  Each output value is thus the
 average of the value produced on that timestep with all preceding
 values.  This running average begins when the fix is defined; it can
-only be restarted by deleting the fix via the <a class="reference internal" href="unfix.html"><em>unfix</em></a>
-command, or by re-defining the fix by re-specifying it.</p>
-<p>If the <em>ave</em> setting is <em>window</em>, then the values produced on
-timesteps that are multiples of <em>Nfreq</em> are summed and averaged within
-a moving &#8220;window&#8221; of time, so that the last M values are used to
+only be restarted by deleting the fix via the <A HREF = "unfix.html">unfix</A>
+command, or by re-defining the fix by re-specifying it.
+</P>
+<P>If the <I>ave</I> setting is <I>window</I>, then the values produced on
+timesteps that are multiples of <I>Nfreq</I> are summed and averaged within
+a moving "window" of time, so that the last M values are used to
 produce the output.  E.g. if M = 3 and Nfreq = 1000, then the output
 on step 10000 will be the average of the individual values on steps
 8000,9000,10000.  Outputs on early steps will average over less than M
-values if they are not available.</p>
-<p>The <em>start</em> keyword specifies what timestep averaging will begin on.
+values if they are not available.
+</P>
+<P>The <I>start</I> keyword specifies what timestep averaging will begin on.
 The default is step 0.  Often input values can be 0.0 at time 0, so
-setting <em>start</em> to a larger value can avoid including a 0.0 in a
-running or windowed average.</p>
-<p>The <em>off</em> keyword can be used to flag any of the input values.  If a
+setting <I>start</I> to a larger value can avoid including a 0.0 in a
+running or windowed average.
+</P>
+<P>The <I>off</I> keyword can be used to flag any of the input values.  If a
 value is flagged, it will not be time averaged.  Instead the most
 recent input value will always be stored and output.  This is useful
 if one of more of the inputs produced by a compute or fix or variable
 are effectively constant or are simply current values.  E.g. they are
 being written to a file with other time-averaged values for purposes
-of creating well-formatted output.</p>
-<p>The <em>file</em> keyword allows a filename to be specified.  Every <em>Nfreq</em>
+of creating well-formatted output.
+</P>
+<P>The <I>file</I> keyword allows a filename to be specified.  Every <I>Nfreq</I>
 steps, one quantity or vector of quantities is written to the file for
-each input value specified in the fix ave/time command.  For <em>mode</em> =
+each input value specified in the fix ave/time command.  For <I>mode</I> =
 scalar, this means a single line is written each time output is
 performed.  Thus the file ends up to be a series of lines, i.e. one
-column of numbers for each input value.  For <em>mode</em> = vector, an array
+column of numbers for each input value.  For <I>mode</I> = vector, an array
 of numbers is written each time output is performed.  The number of
 rows is the length of the input vectors, and the number of columns is
 the number of values.  Thus the file ends up to be a series of these
-array sections.</p>
-<p>The <em>overwrite</em> keyword will continuously overwrite the output file
+array sections.
+</P>
+<P>The <I>overwrite</I> keyword will continuously overwrite the output file
 with the latest output, so that it only contains one timestep worth of
-output.  This option can only be used with the <em>ave running</em> setting.</p>
-<p>The <em>title1</em> and <em>title2</em> and <em>title3</em> keywords allow specification of
+output.  This option can only be used with the <I>ave running</I> setting.
+</P>
+<P>The <I>title1</I> and <I>title2</I> and <I>title3</I> keywords allow specification of
 the strings that will be printed as the first 2 or 3 lines of the
-output file, assuming the <em>file</em> keyword was used.  LAMMPS uses
-default values for each of these, so they do not need to be specified.</p>
-<p>By default, these header lines are as follows for <em>mode</em> = scalar:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="c"># Time-averaged data for fix ID</span>
-<span class="c"># TimeStep value1 value2 ...</span>
-</pre></div>
-</div>
-<p>In the first line, ID is replaced with the fix-ID.  In the second line
+output file, assuming the <I>file</I> keyword was used.  LAMMPS uses
+default values for each of these, so they do not need to be specified.
+</P>
+<P>By default, these header lines are as follows for <I>mode</I> = scalar:
+</P>
+<PRE># Time-averaged data for fix ID
+# TimeStep value1 value2 ... 
+</PRE>
+<P>In the first line, ID is replaced with the fix-ID.  In the second line
 the values are replaced with the appropriate fields from the fix
 ave/time command.  There is no third line in the header of the file,
-so the <em>title3</em> setting is ignored when <em>mode</em> = scalar.</p>
-<p>By default, these header lines are as follows for <em>mode</em> = vector:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="c"># Time-averaged data for fix ID</span>
-<span class="c"># TimeStep Number-of-rows</span>
-<span class="c"># Row value1 value2 ...</span>
-</pre></div>
-</div>
-<p>In the first line, ID is replaced with the fix-ID.  The second line
+so the <I>title3</I> setting is ignored when <I>mode</I> = scalar.
+</P>
+<P>By default, these header lines are as follows for <I>mode</I> = vector:
+</P>
+<PRE># Time-averaged data for fix ID
+# TimeStep Number-of-rows
+# Row value1 value2 ... 
+</PRE>
+<P>In the first line, ID is replaced with the fix-ID.  The second line
 describes the two values that are printed at the first of each section
 of output.  In the third line the values are replaced with the
-appropriate fields from the fix ave/time command.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
-are relevant to this fix.</p>
-<p>This fix produces a global scalar or global vector or global array
-which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The values can only be
-accessed on timesteps that are multiples of <em>Nfreq</em> since that is when
-averaging is performed.</p>
-<p>A scalar is produced if only a single input value is averaged and
-<em>mode</em> = scalar.  A vector is produced if multiple input values are
-averaged for <em>mode</em> = scalar, or a single input value for <em>mode</em> =
+appropriate fields from the fix ave/time command.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix.
+</P>
+<P>This fix produces a global scalar or global vector or global array
+which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  The values can only be
+accessed on timesteps that are multiples of <I>Nfreq</I> since that is when
+averaging is performed.
+</P>
+<P>A scalar is produced if only a single input value is averaged and
+<I>mode</I> = scalar.  A vector is produced if multiple input values are
+averaged for <I>mode</I> = scalar, or a single input value for <I>mode</I> =
 vector.  In the first case, the length of the vector is the number of
 inputs.  In the second case, the length of the vector is the same as
 the length of the input vector.  An array is produced if multiple
-input values are averaged and <em>mode</em> = vector.  The global array has #
+input values are averaged and <I>mode</I> = vector.  The global array has #
 of rows = length of the input vectors and # of columns = number of
-inputs.</p>
-<p>If the fix prouduces a scalar or vector, then the scalar and each
-element of the vector can be either &#8220;intensive&#8221; or &#8220;extensive&#8221;,
+inputs.
+</P>
+<P>If the fix prouduces a scalar or vector, then the scalar and each
+element of the vector can be either "intensive" or "extensive",
 depending on whether the values contributing to the scalar or vector
-element are &#8220;intensive&#8221; or &#8220;extensive&#8221;.  If the fix produces an array,
-then all elements in the array must be the same, either &#8220;intensive&#8221; or
-&#8220;extensive&#8221;.  If a compute or fix provides the value being time
+element are "intensive" or "extensive".  If the fix produces an array,
+then all elements in the array must be the same, either "intensive" or
+"extensive".  If a compute or fix provides the value being time
 averaged, then the compute or fix determines whether the value is
 intensive or extensive; see the doc page for that compute or fix for
-further info.  Values produced by a variable are treated as intensive.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>, <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>, <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a>,
-<a class="reference internal" href="variable.html"><em>variable</em></a>, <a class="reference internal" href="fix_ave_correlate.html"><em>fix ave/correlate</em></a>,</p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are mode = scalar, ave = one, start = 0, no file
+further info.  Values produced by a variable are treated as intensive.
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute.html">compute</A>, <A HREF = "fix_ave_atom.html">fix ave/atom</A>, <A HREF = "fix_ave_spatial.html">fix
+ave/spatial</A>, <A HREF = "fix_ave_histo.html">fix ave/histo</A>,
+<A HREF = "variable.html">variable</A>, <A HREF = "fix_ave_correlate.html">fix ave/correlate</A>,
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are mode = scalar, ave = one, start = 0, no file
 output, title 1,2,3 = strings as described above, and no off settings
-for any input values.</p>
-</div>
-</div>
-
-
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diff --git a/doc/fix_aveforce.html b/doc/fix_aveforce.html
index e053caefd0..d7c1011cec 100644
--- a/doc/fix_aveforce.html
+++ b/doc/fix_aveforce.html
@@ -1,296 +1,128 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="fix-aveforce-command">
-<span id="index-0"></span><h1>fix aveforce command<a class="headerlink" href="#fix-aveforce-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-aveforce-cuda-command">
-<h1>fix aveforce/cuda command<a class="headerlink" href="#fix-aveforce-cuda-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID aveforce fx fy fz keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>aveforce = style name of this fix command</li>
-<li>fx,fy,fz = force component values (force units)</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>any of fx,fy,fz can be a variable (see below)
-</pre></div>
-</div>
-<ul class="simple">
-<li>zero or more keyword/value pairs may be appended to args</li>
-<li>keyword = <em>region</em></li>
-</ul>
-<pre class="literal-block">
-<em>region</em> value = region-ID
-    region-ID = ID of region atoms must be in to have added force
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix pressdown topwall aveforce 0.0 -1.0 0.0
+
+
+<HR>
+
+<H3>fix aveforce command 
+</H3>
+<H3>fix aveforce/cuda command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID aveforce fx fy fz keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>aveforce = style name of this fix command 
+
+<LI>fx,fy,fz = force component values (force units) 
+
+<PRE>  any of fx,fy,fz can be a variable (see below) 
+</PRE>
+<LI>zero or more keyword/value pairs may be appended to args 
+
+<LI>keyword = <I>region</I>  
+
+<PRE>  <I>region</I> value = region-ID
+    region-ID = ID of region atoms must be in to have added force 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix pressdown topwall aveforce 0.0 -1.0 0.0
 fix 2 bottomwall aveforce NULL -1.0 0.0 region top
-fix 2 bottomwall aveforce NULL -1.0 v_oscillate region top
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Apply an additional external force to a group of atoms in such a way
+fix 2 bottomwall aveforce NULL -1.0 v_oscillate region top 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Apply an additional external force to a group of atoms in such a way
 that every atom experiences the same force.  This is useful for
 pushing on wall or boundary atoms so that the structure of the wall
-does not change over time.</p>
-<p>The existing force is averaged for the group of atoms, component by
+does not change over time.
+</P>
+<P>The existing force is averaged for the group of atoms, component by
 component.  The actual force on each atom is then set to the average
 value plus the component specified in this command.  This means each
-atom in the group receives the same force.</p>
-<p>Any of the fx,fy,fz values can be specified as NULL which means the
+atom in the group receives the same force.
+</P>
+<P>Any of the fx,fy,fz values can be specified as NULL which means the
 force in that dimension is not changed.  Note that this is not the
 same as specifying a 0.0 value, since that sets all forces to the same
-average value without adding in any additional force.</p>
-<p>Any of the 3 quantities defining the force components can be specified
-as an equal-style <a class="reference internal" href="variable.html"><em>variable</em></a>, namely <em>fx</em>, <em>fy</em>, <em>fz</em>.
+average value without adding in any additional force.
+</P>
+<P>Any of the 3 quantities defining the force components can be specified
+as an equal-style <A HREF = "variable.html">variable</A>, namely <I>fx</I>, <I>fy</I>, <I>fz</I>.
 If the value is a variable, it should be specified as v_name, where
 name is the variable name.  In this case, the variable will be
 evaluated each timestep, and its value used to determine the average
-force.</p>
-<p>Equal-style variables can specify formulas with various mathematical
-functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
+force.
+</P>
+<P>Equal-style variables can specify formulas with various mathematical
+functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
 keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent average force.</p>
-<p>If the <em>region</em> keyword is used, the atom must also be in the
-specified geometric <a class="reference internal" href="region.html"><em>region</em></a> in order to have force added
-to it.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em> suffix are functionally the same as the
+time.  Thus it is easy to specify a time-dependent average force.
+</P>
+<P>If the <I>region</I> keyword is used, the atom must also be in the
+specified geometric <A HREF = "region.html">region</A> in order to have force added
+to it.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I> suffix are functionally the same as the
 corresponding style without the suffix.  They have been optimized to
 run faster, depending on your available hardware, as discussed in
-<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.  The
+<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.  The
 accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.</p>
-<p>These accelerated styles are part of the USER-CUDA package.  They are
-only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
-are relevant to this fix.</p>
-<p>This fix computes a global 3-vector of forces, which can be accessed
-by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  This is the
+results, except for round-off and precision issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA package.  They are
+only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix.
+</P>
+<P>This fix computes a global 3-vector of forces, which can be accessed
+by various <A HREF = "Section_howto.html#howto_15">output commands</A>.  This is the
 total force on the group of atoms before the forces on individual
 atoms are changed by the fix.  The vector values calculated by this
-fix are &#8220;extensive&#8221;.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
-<p>The forces due to this fix are imposed during an energy minimization,
-invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.  You should not
+fix are "extensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.
+</P>
+<P>The forces due to this fix are imposed during an energy minimization,
+invoked by the <A HREF = "minimize.html">minimize</A> command.  You should not
 specify force components with a variable that has time-dependence for
 use with a minimizer, since the minimizer increments the timestep as
-the iteration count during the minimization.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_setforce.html"><em>fix setforce</em></a>, <a class="reference internal" href="fix_addforce.html"><em>fix addforce</em></a></p>
-<p><strong>Default:</strong> none</p>
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+the iteration count during the minimization.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_setforce.html">fix setforce</A>, <A HREF = "fix_addforce.html">fix addforce</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_balance.html b/doc/fix_balance.html
index 92b84a5720..5634916d21 100644
--- a/doc/fix_balance.html
+++ b/doc/fix_balance.html
@@ -1,218 +1,103 @@
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-            
-  <div class="section" id="fix-balance-command">
-<span id="index-0"></span><h1>fix balance command<a class="headerlink" href="#fix-balance-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID balance Nfreq thresh style args keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>balance = style name of this fix command</li>
-<li>Nfreq = perform dynamic load balancing every this many steps</li>
-<li>thresh = imbalance threshhold that must be exceeded to perform a re-balance</li>
-<li>style = <em>shift</em> or <em>rcb</em></li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>shift args = dimstr Niter stopthresh
-    dimstr = sequence of letters containing &quot;x&quot; or &quot;y&quot; or &quot;z&quot;, each not more than once
+
+
+<HR>
+
+<H3>fix balance command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID balance Nfreq thresh style args keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>balance = style name of this fix command 
+
+<LI>Nfreq = perform dynamic load balancing every this many steps 
+
+<LI>thresh = imbalance threshhold that must be exceeded to perform a re-balance 
+
+<LI>style = <I>shift</I> or <I>rcb</I> 
+
+<PRE>  shift args = dimstr Niter stopthresh
+    dimstr = sequence of letters containing "x" or "y" or "z", each not more than once
     Niter = # of times to iterate within each dimension of dimstr sequence
     stopthresh = stop balancing when this imbalance threshhold is reached
-  rcb args = none
-</pre></div>
-</div>
-<ul class="simple">
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>out</em></li>
-</ul>
-<pre class="literal-block">
-<em>out</em> value = filename
-    filename = write each processor's sub-domain to a file, at each re-balancing
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 2 all balance 1000 1.05 shift x 10 1.05
+  rcb args = none 
+</PRE>
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>out</I> 
+
+<PRE>  <I>out</I> value = filename
+    filename = write each processor's sub-domain to a file, at each re-balancing 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 2 all balance 1000 1.05 shift x 10 1.05
 fix 2 all balance 100 0.9 shift xy 20 1.1 out tmp.balance
-fix 2 all balance 1000 1.1 rcb
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command adjusts the size and shape of processor sub-domains
+fix 2 all balance 1000 1.1 rcb 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This command adjusts the size and shape of processor sub-domains
 within the simulation box, to attempt to balance the number of
 particles and thus the computational cost (load) evenly across
-processors.  The load balancing is &#8220;dynamic&#8221; in the sense that
+processors.  The load balancing is "dynamic" in the sense that
 rebalancing is performed periodically during the simulation.  To
-perform &#8220;static&#8221; balancing, before or between runs, see the
-<a class="reference internal" href="balance.html"><em>balance</em></a> command.</p>
-<p>Load-balancing is typically only useful if the particles in the
+perform "static" balancing, before or between runs, see the
+<A HREF = "balance.html">balance</A> command.
+</P>
+<P>Load-balancing is typically only useful if the particles in the
 simulation box have a spatially-varying density distribution.  E.g. a
 model of a vapor/liquid interface, or a solid with an irregular-shaped
 geometry containing void regions.  In this case, the LAMMPS default of
 dividing the simulation box volume into a regular-spaced grid of 3d
 bricks, with one equal-volume sub-domain per processor, may assign
 very different numbers of particles per processor.  This can lead to
-poor performance when the simulation is run in parallel.</p>
-<p>Note that the <a class="reference internal" href="processors.html"><em>processors</em></a> command allows some control
+poor performance when the simulation is run in parallel.
+</P>
+<P>Note that the <A HREF = "processors.html">processors</A> command allows some control
 over how the box volume is split across processors.  Specifically, for
 a Px by Py by Pz grid of processors, it allows choice of Px, Py, and
 Pz, subject to the constraint that Px * Py * Pz = P, the total number
 of processors.  This is sufficient to achieve good load-balance for
 some problems on some processor counts.  However, all the processor
-sub-domains will still have the same shape and same volume.</p>
-<p>On a particular timestep, a load-balancing operation is only performed
-if the current &#8220;imbalance factor&#8221; in particles owned by each processor
-exceeds the specified <em>thresh</em> parameter.  The imbalance factor is
+sub-domains will still have the same shape and same volume.
+</P>
+<P>On a particular timestep, a load-balancing operation is only performed
+if the current "imbalance factor" in particles owned by each processor
+exceeds the specified <I>thresh</I> parameter.  The imbalance factor is
 defined as the maximum number of particles owned by any processor,
 divided by the average number of particles per processor.  Thus an
-imbalance factor of 1.0 is perfect balance.</p>
-<p>As an example, for 10000 particles running on 10 processors, if the
+imbalance factor of 1.0 is perfect balance.
+</P>
+<P>As an example, for 10000 particles running on 10 processors, if the
 most heavily loaded processor has 1200 particles, then the factor is
 1.2, meaning there is a 20% imbalance.  Note that re-balances can be
 forced even if the current balance is perfect (1.0) be specifying a
-<em>thresh</em> &lt; 1.0.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">This command attempts to minimize the imbalance
+<I>thresh</I> < 1.0.
+</P>
+<P>IMPORTANT NOTE: This command attempts to minimize the imbalance
 factor, as defined above.  But depending on the method a perfect
-balance (1.0) may not be achieved.  For example, &#8220;grid&#8221; methods
+balance (1.0) may not be achieved.  For example, "grid" methods
 (defined below) that create a logical 3d grid cannot achieve perfect
 balance for many irregular distributions of particles.  Likewise, if a
 portion of the system is a perfect lattice, e.g. the initial system is
-generated by the <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command, then &#8220;grid&#8221;
+generated by the <A HREF = "create_atoms.html">create_atoms</A> command, then "grid"
 methods may be unable to achieve exact balance.  This is because
 entire lattice planes will be owned or not owned by a single
-processor.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The imbalance factor is also an estimate of the
+processor.
+</P>
+<P>IMPORTANT NOTE: The imbalance factor is also an estimate of the
 maximum speed-up you can hope to achieve by running a perfectly
 balanced simulation versus an imbalanced one.  In the example above,
 the 10000 particle simulation could run up to 20% faster if it were
@@ -220,103 +105,91 @@ perfectly balanced, versus when imbalanced.  However, computational
 cost is not strictly proportional to particle count, and changing the
 relative size and shape of processor sub-domains may lead to
 additional computational and communication overheads, e.g. in the PPPM
-solver used via the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command.  Thus
+solver used via the <A HREF = "kspace_style.html">kspace_style</A> command.  Thus
 you should benchmark the run times of a simulation before and after
-balancing.</p>
-</div>
-<hr class="docutils" />
-<p>The method used to perform a load balance is specified by one of the
+balancing.
+</P>
+<HR>
+
+<P>The method used to perform a load balance is specified by one of the
 listed styles, which are described in detail below.  There are 2 kinds
-of styles.</p>
-<p>The <em>shift</em> style is a &#8220;grid&#8221; method which produces a logical 3d grid
+of styles.
+</P>
+<P>The <I>shift</I> style is a "grid" method which produces a logical 3d grid
 of processors.  It operates by changing the cutting planes (or lines)
 between processors in 3d (or 2d), to adjust the volume (area in 2d)
 assigned to each processor, as in the following 2d diagram where
 processor sub-domains are shown and atoms are colored by the processor
 that owns them.  The leftmost diagram is the default partitioning of
 the simulation box across processors (one sub-box for each of 16
-processors); the middle diagram is after a &#8220;grid&#8221; method has been
-applied.</p>
-<a data-lightbox="group-default"
-                   href="_images/balance_uniform.jpg"
-                   class=""
-                   title=""
-                   data-title=""
-                   ><img src="_images/balance_uniform.jpg"
-                    class="align-center"
-                    width="25%"
-                    height="auto"
-                    alt=""/>
-                    </a><a data-lightbox="group-default"
-                   href="_images/balance_nonuniform.jpg"
-                   class=""
-                   title=""
-                   data-title=""
-                   ><img src="_images/balance_nonuniform.jpg"
-                    class="align-center"
-                    width="25%"
-                    height="auto"
-                    alt=""/>
-                    </a><a data-lightbox="group-default"
-                   href="_images/balance_rcb.jpg"
-                   class=""
-                   title=""
-                   data-title=""
-                   ><img src="_images/balance_rcb.jpg"
-                    class="align-center"
-                    width="25%"
-                    height="auto"
-                    alt=""/>
-                    </a><p>The <em>rcb</em> style is a &#8220;tiling&#8221; method which does not produce a logical
+processors); the middle diagram is after a "grid" method has been
+applied.
+</P>
+<CENTER><A HREF = "JPG/balance_uniform.jpg"><IMG SRC = "JPG/balance_uniform_small.jpg"></A><A HREF = "JPG/balance_nonuniform.jpg"><IMG SRC = "JPG/balance_nonuniform_small.jpg"></A><A HREF = "JPG/balance_rcb.jpg"><IMG SRC = "JPG/balance_rcb_small.jpg"></A>
+</CENTER>
+<P>The <I>rcb</I> style is a "tiling" method which does not produce a logical
 3d grid of processors.  Rather it tiles the simulation domain with
 rectangular sub-boxes of varying size and shape in an irregular
 fashion so as to have equal numbers of particles in each sub-box, as
-in the rightmost diagram above.</p>
-<p>The &#8220;grid&#8221; methods can be used with either of the
-<a class="reference internal" href="comm_style.html"><em>comm_style</em></a> command options, <em>brick</em> or <em>tiled</em>.  The
-&#8220;tiling&#8221; methods can only be used with <a class="reference internal" href="comm_style.html"><em>comm_style tiled</em></a>.</p>
-<p>When a &#8220;grid&#8221; method is specified, the current domain partitioning can
+in the rightmost diagram above.
+</P>
+<P>The "grid" methods can be used with either of the
+<A HREF = "comm_style.html">comm_style</A> command options, <I>brick</I> or <I>tiled</I>.  The
+"tiling" methods can only be used with <A HREF = "comm_style.html">comm_style
+tiled</A>.
+</P>
+<P>When a "grid" method is specified, the current domain partitioning can
 be either a logical 3d grid or a tiled partitioning.  In the former
 case, the current logical 3d grid is used as a starting point and
 changes are made to improve the imbalance factor.  In the latter case,
 the tiled partitioning is discarded and a logical 3d grid is created
 with uniform spacing in all dimensions.  This is the starting point
-for the balancing operation.</p>
-<p>When a &#8220;tiling&#8221; method is specified, the current domain partitioning
-(&#8220;grid&#8221; or &#8220;tiled&#8221;) is ignored, and a new partitioning is computed
-from scratch.</p>
-<hr class="docutils" />
-<p>The <em>group-ID</em> is currently ignored.  In the future it may be used to
+for the balancing operation.
+</P>
+<P>When a "tiling" method is specified, the current domain partitioning
+("grid" or "tiled") is ignored, and a new partitioning is computed
+from scratch.
+</P>
+<HR>
+
+<P>The <I>group-ID</I> is currently ignored.  In the future it may be used to
 determine what particles are considered for balancing.  Normally it
-would only makes sense to use the <em>all</em> group.  But in some cases it
+would only makes sense to use the <I>all</I> group.  But in some cases it
 may be useful to balance on a subset of the particles, e.g. when
 modeling large nanoparticles in a background of small solvent
-particles.</p>
-<p>The <em>Nfreq</em> setting determines how often a rebalance is performed.  If
-<em>Nfreq</em> &gt; 0, then rebalancing will occur every <em>Nfreq</em> steps.  Each
-time a rebalance occurs, a reneighboring is triggered, so <em>Nfreq</em>
-should not be too small.  If <em>Nfreq</em> = 0, then rebalancing will be
+particles.
+</P>
+<P>The <I>Nfreq</I> setting determines how often a rebalance is performed.  If
+<I>Nfreq</I> > 0, then rebalancing will occur every <I>Nfreq</I> steps.  Each
+time a rebalance occurs, a reneighboring is triggered, so <I>Nfreq</I>
+should not be too small.  If <I>Nfreq</I> = 0, then rebalancing will be
 done every time reneighboring normally occurs, as determined by the
-the <a class="reference internal" href="neighbor.html"><em>neighbor</em></a> and <a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a>
-command settings.</p>
-<p>On rebalance steps, rebalancing will only be attempted if the current
-imbalance factor, as defined above, exceeds the <em>thresh</em> setting.</p>
-<hr class="docutils" />
-<p>The <em>shift</em> style invokes a &#8220;grid&#8221; method for balancing, as described
+the <A HREF = "neighbor.html">neighbor</A> and <A HREF = "neigh_modify.html">neigh_modify</A>
+command settings.
+</P>
+<P>On rebalance steps, rebalancing will only be attempted if the current
+imbalance factor, as defined above, exceeds the <I>thresh</I> setting.
+</P>
+<HR>
+
+<P>The <I>shift</I> style invokes a "grid" method for balancing, as described
 above.  It changes the positions of cutting planes between processors
-in an iterative fashion, seeking to reduce the imbalance factor.</p>
-<p>The <em>dimstr</em> argument is a string of characters, each of which must be
-an &#8220;x&#8221; or &#8220;y&#8221; or &#8220;z&#8221;.  Eacn character can appear zero or one time,
+in an iterative fashion, seeking to reduce the imbalance factor.
+</P>
+<P>The <I>dimstr</I> argument is a string of characters, each of which must be
+an "x" or "y" or "z".  Eacn character can appear zero or one time,
 since there is no advantage to balancing on a dimension more than
 once.  You should normally only list dimensions where you expect there
-to be a density variation in the particles.</p>
-<p>Balancing proceeds by adjusting the cutting planes in each of the
-dimensions listed in <em>dimstr</em>, one dimension at a time.  For a single
+to be a density variation in the particles.
+</P>
+<P>Balancing proceeds by adjusting the cutting planes in each of the
+dimensions listed in <I>dimstr</I>, one dimension at a time.  For a single
 dimension, the balancing operation (described below) is iterated on up
-to <em>Niter</em> times.  After each dimension finishes, the imbalance factor
-is re-computed, and the balancing operation halts if the <em>stopthresh</em>
-criterion is met.</p>
-<p>A rebalance operation in a single dimension is performed using a
+to <I>Niter</I> times.  After each dimension finishes, the imbalance factor
+is re-computed, and the balancing operation halts if the <I>stopthresh</I>
+criterion is met.
+</P>
+<P>A rebalance operation in a single dimension is performed using a
 density-dependent recursive multisectioning algorithm, where the
 position of each cutting plane (line in 2d) in the dimension is
 adjusted independently.  This is similar to a recursive bisectioning
@@ -331,40 +204,43 @@ the position of the cut is adjusted based on the local density.  The
 low and high bounds are adjusted on each iteration, using new count
 information, so that they become closer together over time.  Thus as
 the recursion progresses, the count of particles on either side of the
-plane gets closer to the target value.</p>
-<p>The density-dependent part of this algorithm is often an advantage
+plane gets closer to the target value.
+</P>
+<P>The density-dependent part of this algorithm is often an advantage
 when you rebalance a system that is already nearly balanced.  It
 typically converges more quickly than the geometric bisectioning
-algorithm used by the <a class="reference internal" href="balance.html"><em>balance</em></a> command.  However, if can
+algorithm used by the <A HREF = "balance.html">balance</A> command.  However, if can
 be a disadvantage if you attempt to rebalance a system that is far
 from balanced, and converge more slowly.  In this case you probably
-want to use the <a class="reference internal" href="balance.html"><em>balance</em></a> command before starting a run,
-so that you begin the run with a balanced system.</p>
-<p>Once the rebalancing is complete and final processor sub-domains
+want to use the <A HREF = "balance.html">balance</A> command before starting a run,
+so that you begin the run with a balanced system.
+</P>
+<P>Once the rebalancing is complete and final processor sub-domains
 assigned, particles migrate to their new owning processor as part of
-the normal reneighboring procedure.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">At each rebalance operation, the bisectioning for each
+the normal reneighboring procedure.
+</P>
+<P>IMPORTANT NOTE: At each rebalance operation, the bisectioning for each
 cutting plane (line in 2d) typcially starts with low and high bounds
-separated by the extent of a processor&#8217;s sub-domain in one dimension.
+separated by the extent of a processor's sub-domain in one dimension.
 The size of this bracketing region shrinks based on the local density,
 as described above, which should typically be 1/2 or more every
-iteration.  Thus if <em>Niter</em> is specified as 10, the cutting plane will
+iteration.  Thus if <I>Niter</I> is specified as 10, the cutting plane will
 typically be positioned to better than 1 part in 1000 accuracy
-(relative to the perfect target position).  For <em>Niter</em> = 20, it will
+(relative to the perfect target position).  For <I>Niter</I> = 20, it will
 be accurate to better than 1 part in a million.  Thus there is no need
-to set <em>Niter</em> to a large value.  This is especially true if you are
+to set <I>Niter</I> to a large value.  This is especially true if you are
 rebalancing often enough that each time you expect only an incremental
 adjustement in the cutting planes is necessary.  LAMMPS will check if
 the threshold accuracy is reached (in a dimension) is less iterations
-than <em>Niter</em> and exit early.</p>
-</div>
-<hr class="docutils" />
-<p>The <em>rcb</em> style invokes a &#8220;tiled&#8221; method for balancing, as described
+than <I>Niter</I> and exit early.
+</P>
+<HR>
+
+<P>The <I>rcb</I> style invokes a "tiled" method for balancing, as described
 above.  It performs a recursive coordinate bisectioning (RCB) of the
-simulation domain.  The basic idea is as follows.</p>
-<p>The simulation domain is cut into 2 boxes by an axis-aligned cut in
+simulation domain.  The basic idea is as follows.
+</P>
+<P>The simulation domain is cut into 2 boxes by an axis-aligned cut in
 the longest dimension, leaving one new box on either side of the cut.
 All the processors are also partitioned into 2 groups, half assigned
 to the box on the lower side of the cut, and half to the box on the
@@ -375,23 +251,27 @@ box should own for load balance to be perfect.  This also makes load
 balance for the upper box perfect.  The positioning is done
 iteratively, by a bisectioning method.  Note that counting atoms on
 either side of the cut requires communication between all processors
-at each iteration.</p>
-<p>That is the procedure for the first cut.  Subsequent cuts are made
+at each iteration.
+</P>
+<P>That is the procedure for the first cut.  Subsequent cuts are made
 recursively, in exactly the same manner.  The subset of processors
 assigned to each box make a new cut in the longest dimension of that
 box, splitting the box, the subset of processsors, and the atoms in
 the box in two.  The recursion continues until every processor is
 assigned a sub-box of the entire simulation domain, and owns the atoms
-in that sub-box.</p>
-<hr class="docutils" />
-<p>The <em>out</em> keyword writes a text file to the specified <em>filename</em> with
+in that sub-box.
+</P>
+<HR>
+
+<P>The <I>out</I> keyword writes a text file to the specified <I>filename</I> with
 the results of each rebalancing operation.  The file contains the
 bounds of the sub-domain for each processor after the balancing
 operation completes.  The format of the file is compatible with the
-<a class="reference external" href="pizza">Pizza.py</a> <em>mdump</em> tool which has support for manipulating and
+<A HREF = "pizza">Pizza.py</A> <I>mdump</I> tool which has support for manipulating and
 visualizing mesh files.  An example is shown here for a balancing by 4
-processors for a 2d problem:</p>
-<div class="highlight-python"><div class="highlight"><pre>ITEM: TIMESTEP
+processors for a 2d problem:
+</P>
+<PRE>ITEM: TIMESTEP
 0
 ITEM: NUMBER OF NODES
 16
@@ -424,112 +304,58 @@ ITEM: SQUARES
 1 1 1 2 3 4
 2 1 5 6 7 8
 3 1 9 10 11 12
-4 1 13 14 15 16
-</pre></div>
-</div>
-<p>The coordinates of all the vertices are listed in the NODES section, 5
+4 1 13 14 15 16 
+</PRE>
+<P>The coordinates of all the vertices are listed in the NODES section, 5
 per processor.  Note that the 4 sub-domains share vertices, so there
-will be duplicate nodes in the list.</p>
-<p>The &#8220;SQUARES&#8221; section lists the node IDs of the 4 vertices in a
-rectangle for each processor (1 to 4).</p>
-<p>For a 3d problem, the syntax is similar with 8 vertices listed for
-each processor, instead of 4, and &#8220;SQUARES&#8221; replaced by &#8220;CUBES&#8221;.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
-are relevant to this fix.</p>
-<p>This fix computes a global scalar which is the imbalance factor
+will be duplicate nodes in the list.
+</P>
+<P>The "SQUARES" section lists the node IDs of the 4 vertices in a
+rectangle for each processor (1 to 4).  
+</P>
+<P>For a 3d problem, the syntax is similar with 8 vertices listed for
+each processor, instead of 4, and "SQUARES" replaced by "CUBES".
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix.
+</P>
+<P>This fix computes a global scalar which is the imbalance factor
 after the most recent rebalance and a global vector of length 3 with
 additional information about the most recent rebalancing.  The 3
-values in the vector are as follows:</p>
-<ul class="simple">
-<li>1 = max # of particles per processor</li>
-<li>2 = total # iterations performed in last rebalance</li>
-<li>3 = imbalance factor right before the last rebalance was performed</li>
-</ul>
-<p>As explained above, the imbalance factor is the ratio of the maximum
+values in the vector are as follows:
+</P>
+<UL><LI>1 = max # of particles per processor
+<LI>2 = total # iterations performed in last rebalance
+<LI>3 = imbalance factor right before the last rebalance was performed 
+</UL>
+<P>As explained above, the imbalance factor is the ratio of the maximum
 number of particles on any processor to the average number of
-particles per processor.</p>
-<p>These quantities can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar and vector values
-calculated by this fix are &#8220;intensive&#8221;.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>For 2d simulations, a &#8220;z&#8221; cannot appear in <em>dimstr</em> for the <em>shift</em>
-style.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="processors.html"><em>processors</em></a>, <a class="reference internal" href="balance.html"><em>balance</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+particles per processor.
+</P>
+<P>These quantities can be accessed by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  The scalar and vector values
+calculated by this fix are "intensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<HR>
 
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+<P><B>Restrictions:</B>
+</P>
+<P>For 2d simulations, a "z" cannot appear in <I>dimstr</I> for the <I>shift</I>
+style.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "processors.html">processors</A>, <A HREF = "balance.html">balance</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_bond_break.html b/doc/fix_bond_break.html
index fab486b284..2bb8d5e667 100644
--- a/doc/fix_bond_break.html
+++ b/doc/fix_bond_break.html
@@ -1,328 +1,158 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="fix-bond-break-command">
-<span id="index-0"></span><h1>fix bond/break command<a class="headerlink" href="#fix-bond-break-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID bond/break Nevery bondtype Rmax keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>bond/break = style name of this fix command</li>
-<li>Nevery = attempt bond breaking every this many steps</li>
-<li>bondtype = type of bonds to break</li>
-<li>Rmax = bond longer than Rmax can break (distance units)</li>
-<li>zero or more keyword/value pairs may be appended to args</li>
-<li>keyword = <em>prob</em></li>
-</ul>
-<pre class="literal-block">
-<em>prob</em> values = fraction seed
+
+
+<HR>
+
+<H3>fix bond/break command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID bond/break Nevery bondtype Rmax keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>bond/break = style name of this fix command 
+
+<LI>Nevery = attempt bond breaking every this many steps 
+
+<LI>bondtype = type of bonds to break 
+
+<LI>Rmax = bond longer than Rmax can break (distance units) 
+
+<LI>zero or more keyword/value pairs may be appended to args 
+
+<LI>keyword = <I>prob</I> 
+
+<PRE>  <I>prob</I> values = fraction seed
     fraction = break a bond with this probability if otherwise eligible
-    seed = random number seed (positive integer)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 5 all bond/break 10 2 1.2
-fix 5 polymer bond/break 1 1 2.0 prob 0.5 49829
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Break bonds between pairs of atoms as a simulation runs according to
+    seed = random number seed (positive integer) 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 5 all bond/break 10 2 1.2
+fix 5 polymer bond/break 1 1 2.0 prob 0.5 49829 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Break bonds between pairs of atoms as a simulation runs according to
 specified criteria.  This can be used to model the dissolution of a
 polymer network due to stretching of the simulation box or other
 deformations.  In this context, a bond means an interaction between a
-pair of atoms computed by the <a class="reference internal" href="bond_style.html"><em>bond_style</em></a> command.
+pair of atoms computed by the <A HREF = "bond_style.html">bond_style</A> command.
 Once the bond is broken it will be permanently deleted, as will all
-angle, dihedral, and improper interactions that bond is part of.</p>
-<p>This is different than a <a class="reference internal" href="pair_style.html"><em>pairwise</em></a> bond-order
+angle, dihedral, and improper interactions that bond is part of.
+</P>
+<P>This is different than a <A HREF = "pair_style.html">pairwise</A> bond-order
 potential such as Tersoff or AIREBO which infers bonds and many-body
 interactions based on the current geometry of a small cluster of atoms
 and effectively creates and destroys bonds and higher-order many-body
-interactions from timestep to timestep as atoms move.</p>
-<p>A check for possible bond breakage is performed every <em>Nevery</em>
-timesteps.  If two bonded atoms I,J are further than a distance <em>Rmax</em>
-of each other, if the bond is of type <em>bondtype</em>, and if both I and J
-are in the specified fix group, then I,J is labeled as a &#8220;possible&#8221;
-bond to break.</p>
-<p>If several bonds involving an atom are stretched, it may have multiple
+interactions from timestep to timestep as atoms move.
+</P>
+<P>A check for possible bond breakage is performed every <I>Nevery</I>
+timesteps.  If two bonded atoms I,J are further than a distance <I>Rmax</I>
+of each other, if the bond is of type <I>bondtype</I>, and if both I and J
+are in the specified fix group, then I,J is labeled as a "possible"
+bond to break.
+</P>
+<P>If several bonds involving an atom are stretched, it may have multiple
 possible bonds to break.  Every atom checks its list of possible bonds
-to break and labels the longest such bond as its &#8220;sole&#8221; bond to break.
+to break and labels the longest such bond as its "sole" bond to break.
 After this is done, if atom I is bonded to atom J in its sole bond,
 and atom J is bonded to atom I in its sole bond, then the I,J bond is
-&#8220;eligible&#8221; to be broken.</p>
-<p>Note that these rules mean an atom will only be part of at most one
+"eligible" to be broken. 
+</P>
+<P>Note that these rules mean an atom will only be part of at most one
 broken bond on a given timestep.  It also means that if atom I chooses
 atom J as its sole partner, but atom J chooses atom K is its sole
-partner (due to Rjk &gt; Rij), then this means atom I will not be part of
+partner (due to Rjk > Rij), then this means atom I will not be part of
 a broken bond on this timestep, even if it has other possible bond
-partners.</p>
-<p>The <em>prob</em> keyword can effect whether an eligible bond is actually
-broken.  The <em>fraction</em> setting must be a value between 0.0 and 1.0.
+partners.
+</P>
+<P>The <I>prob</I> keyword can effect whether an eligible bond is actually
+broken.  The <I>fraction</I> setting must be a value between 0.0 and 1.0.
 A uniform random number between 0.0 and 1.0 is generated and the
-eligible bond is only broken if the random number &lt; fraction.</p>
-<p>When a bond is broken, data structures within LAMMPS that store bond
+eligible bond is only broken if the random number < fraction.
+</P>
+<P>When a bond is broken, data structures within LAMMPS that store bond
 topology are updated to reflect the breakage.  Likewise, if the bond
 is part of a 3-body (angle) or 4-body (dihedral, improper)
 interaction, that interaction is removed as well.  These changes
 typically affect pairwise interactions between atoms that used to be
-part of bonds, angles, etc.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">One data structure that is not updated when a bond
+part of bonds, angles, etc.
+</P>
+<P>IMPORTANT NOTE: One data structure that is not updated when a bond
 breaks are the molecule IDs stored by each atom.  Even though
 one molecule becomes two moleclues due to the broken bond, all atoms
-in both new moleclues retain their original molecule IDs.</p>
-</div>
-<p>Computationally, each timestep this fix operates, it loops over all
+in both new moleclues retain their original molecule IDs.
+</P>
+<P>Computationally, each timestep this fix operates, it loops over all
 the bonds in the system and computes distances between pairs of bonded
 atoms.  It also communicates between neighboring processors to
 coordinate which bonds are broken.  Moreover, if any bonds are broken,
 neighbor lists must be immediately updated on the same timestep.  This
-is to insure that any pairwise interactions that should be turned &#8220;on&#8221;
+is to insure that any pairwise interactions that should be turned "on"
 due to a bond breaking, because they are no longer excluded by the
 presence of the bond and the settings of the
-<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command, will be immediately
+<A HREF = "special_bonds.html">special_bonds</A> command, will be immediately
 recognized.  All of these operations increase the cost of a timestep.
-Thus you should be cautious about invoking this fix too frequently.</p>
-<p>You can dump out snapshots of the current bond topology via the <a class="reference internal" href="dump.html"><em>dump local</em></a> command.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Breaking a bond typically alters the energy of a
+Thus you should be cautious about invoking this fix too frequently.
+</P>
+<P>You can dump out snapshots of the current bond topology via the <A HREF = "dump.html">dump
+local</A> command.
+</P>
+<P>IMPORTANT NOTE: Breaking a bond typically alters the energy of a
 system.  You should be careful not to choose bond breaking criteria
 that induce a dramatic change in energy.  For example, if you define a
 very stiff harmonic bond and break it when 2 atoms are separated by a
 distance far from the equilibribum bond length, then the 2 atoms will
 be dramatically released when the bond is broken.  More generally, you
 may need to thermostat your system to compensate for energy changes
-resulting from broken bonds (and angles, dihedrals, impropers).</p>
-</div>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
-are relevant to this fix.</p>
-<p>This fix computes two statistics which it stores in a global vector of
-length 2, which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The vector values calculated
-by this fix are &#8220;intensive&#8221;.</p>
-<p>These are the 2 quantities:</p>
-<ul class="simple">
-<li><ol class="first arabic">
-<li># of bonds broken on the most recent breakage timestep</li>
-</ol>
-</li>
-<li><ol class="first arabic" start="2">
-<li>cummulative # of bonds broken</li>
-</ol>
-</li>
-</ul>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the MC package.  It is only enabled if LAMMPS was
-built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_bond_create.html"><em>fix bond/create</em></a>, <a class="reference internal" href="fix_bond_swap.html"><em>fix bond/swap</em></a>, <a class="reference internal" href="dump.html"><em>dump local</em></a>,
-<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are prob = 1.0.</p>
-</div>
-</div>
+resulting from broken bonds (and angles, dihedrals, impropers).
+</P>
+<HR>
 
-
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\ No newline at end of file
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix. 
+</P>
+<P>This fix computes two statistics which it stores in a global vector of
+length 2, which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  The vector values calculated
+by this fix are "intensive".
+</P>
+<P>These are the 2 quantities:
+</P>
+<UL><LI>(1) # of bonds broken on the most recent breakage timestep
+<LI>(2) cummulative # of bonds broken 
+</UL>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the MC package.  It is only enabled if LAMMPS was
+built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_bond_create.html">fix bond/create</A>, <A HREF = "fix_bond_swap.html">fix
+bond/swap</A>, <A HREF = "dump.html">dump local</A>,
+<A HREF = "special_bonds.html">special_bonds</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are prob = 1.0.
+</P>
+</HTML>
diff --git a/doc/fix_bond_create.html b/doc/fix_bond_create.html
index 07ff6811ee..f0cd61dbad 100644
--- a/doc/fix_bond_create.html
+++ b/doc/fix_bond_create.html
@@ -1,425 +1,256 @@
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-            
-  <div class="section" id="fix-bond-create-command">
-<span id="index-0"></span><h1>fix bond/create command<a class="headerlink" href="#fix-bond-create-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID bond/create Nevery itype jtype Rmin bondtype keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>bond/create = style name of this fix command</li>
-<li>Nevery = attempt bond creation every this many steps</li>
-<li>itype,jtype = atoms of itype can bond to atoms of jtype</li>
-<li>Rmin = 2 atoms separated by less than Rmin can bond (distance units)</li>
-<li>bondtype = type of created bonds</li>
-<li>zero or more keyword/value pairs may be appended to args</li>
-<li>keyword = <em>iparam</em> or <em>jparam</em> or <em>prob</em> or <em>atype</em> or <em>dtype</em> or <em>itype</em></li>
-</ul>
-<pre class="literal-block">
-<em>iparam</em> values = maxbond, newtype
+
+
+<HR>
+
+<H3>fix bond/create command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID bond/create Nevery itype jtype Rmin bondtype keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>bond/create = style name of this fix command 
+
+<LI>Nevery = attempt bond creation every this many steps 
+
+<LI>itype,jtype = atoms of itype can bond to atoms of jtype 
+
+<LI>Rmin = 2 atoms separated by less than Rmin can bond (distance units) 
+
+<LI>bondtype = type of created bonds 
+
+<LI>zero or more keyword/value pairs may be appended to args 
+
+<LI>keyword = <I>iparam</I> or <I>jparam</I> or <I>prob</I> or <I>atype</I> or <I>dtype</I> or <I>itype</I> 
+
+<PRE>  <I>iparam</I> values = maxbond, newtype
     maxbond = max # of bonds of bondtype the itype atom can have
     newtype = change the itype atom to this type when maxbonds exist
-  <em>jparam</em> values = maxbond, newtype
+  <I>jparam</I> values = maxbond, newtype
     maxbond = max # of bonds of bondtype the jtype atom can have
     newtype = change the jtype atom to this type when maxbonds exist
-  <em>prob</em> values = fraction seed
+  <I>prob</I> values = fraction seed
     fraction = create a bond with this probability if otherwise eligible
     seed = random number seed (positive integer)
-  <em>atype</em> value = angletype
+  <I>atype</I> value = angletype
     angletype = type of created angles
-  <em>dtype</em> value = dihedraltype
+  <I>dtype</I> value = dihedraltype
     dihedraltype = type of created dihedrals
-  <em>itype</em> value = impropertype
-    impropertype = type of created impropers
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 5 all bond/create 10 1 2 0.8 1
+  <I>itype</I> value = impropertype
+    impropertype = type of created impropers 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 5 all bond/create 10 1 2 0.8 1
 fix 5 all bond/create 1 3 3 0.8 1 prob 0.5 85784 iparam 2 3
-fix 5 all bond/create 1 3 3 0.8 1 prob 0.5 85784 iparam 2 3 atype 1 dtype 2
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Create bonds between pairs of atoms as a simulation runs according to
+fix 5 all bond/create 1 3 3 0.8 1 prob 0.5 85784 iparam 2 3 atype 1 dtype 2 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Create bonds between pairs of atoms as a simulation runs according to
 specified criteria.  This can be used to model cross-linking of
 polymers, the formation of a percolation network, etc.  In this
 context, a bond means an interaction between a pair of atoms computed
-by the <a class="reference internal" href="bond_style.html"><em>bond_style</em></a> command.  Once the bond is created
+by the <A HREF = "bond_style.html">bond_style</A> command.  Once the bond is created
 it will be permanently in place.  Optionally, the creation of a bond
 can also create angle, dihedral, and improper interactions that bond
-is part of.  See the discussion of the <em>atype</em>, <em>dtype</em>, and <em>itype</em>
-keywords below.</p>
-<p>This is different than a <a class="reference internal" href="pair_style.html"><em>pairwise</em></a> bond-order
+is part of.  See the discussion of the <I>atype</I>, <I>dtype</I>, and <I>itype</I>
+keywords below.
+</P>
+<P>This is different than a <A HREF = "pair_style.html">pairwise</A> bond-order
 potential such as Tersoff or AIREBO which infers bonds and many-body
 interactions based on the current geometry of a small cluster of atoms
 and effectively creates and destroys bonds and higher-order many-body
-interactions from timestep to timestep as atoms move.</p>
-<p>A check for possible new bonds is performed every <em>Nevery</em> timesteps.
-If two atoms I,J are within a distance <em>Rmin</em> of each other, if I is
-of atom type <em>itype</em>, if J is of atom type <em>jtype</em>, if both I and J
+interactions from timestep to timestep as atoms move.
+</P>
+<P>A check for possible new bonds is performed every <I>Nevery</I> timesteps.
+If two atoms I,J are within a distance <I>Rmin</I> of each other, if I is
+of atom type <I>itype</I>, if J is of atom type <I>jtype</I>, if both I and J
 are in the specified fix group, if a bond does not already exist
-between I and J, and if both I and J meet their respective <em>maxbond</em>
-requirement (explained below), then I,J is labeled as a &#8220;possible&#8221;
-bond pair.</p>
-<p>If several atoms are close to an atom, it may have multiple possible
+between I and J, and if both I and J meet their respective <I>maxbond</I>
+requirement (explained below), then I,J is labeled as a "possible"
+bond pair.
+</P>
+<P>If several atoms are close to an atom, it may have multiple possible
 bond partners.  Every atom checks its list of possible bond partners
-and labels the closest such partner as its &#8220;sole&#8221; bond partner.  After
+and labels the closest such partner as its "sole" bond partner.  After
 this is done, if atom I has atom J as its sole partner, and atom J has
-atom I as its sole partner, then the I,J bond is &#8220;eligible&#8221; to be
-formed.</p>
-<p>Note that these rules mean an atom will only be part of at most one
+atom I as its sole partner, then the I,J bond is "eligible" to be
+formed.
+</P>
+<P>Note that these rules mean an atom will only be part of at most one
 created bond on a given timestep.  It also means that if atom I
 chooses atom J as its sole partner, but atom J chooses atom K is its
-sole partner (due to Rjk &lt; Rij), then this means atom I will not form
-a bond on this timestep, even if it has other possible bond partners.</p>
-<p>It is permissible to have <em>itype</em> = <em>jtype</em>.  <em>Rmin</em> must be &lt;= the
-pairwise cutoff distance between <em>itype</em> and <em>jtype</em> atoms, as defined
-by the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> command.</p>
-<p>The <em>iparam</em> and <em>jparam</em> keywords can be used to limit the bonding
+sole partner (due to Rjk < Rij), then this means atom I will not form
+a bond on this timestep, even if it has other possible bond partners.
+</P>
+<P>It is permissible to have <I>itype</I> = <I>jtype</I>.  <I>Rmin</I> must be <= the
+pairwise cutoff distance between <I>itype</I> and <I>jtype</I> atoms, as defined
+by the <A HREF = "pair_style.html">pair_style</A> command.
+</P>
+<P>The <I>iparam</I> and <I>jparam</I> keywords can be used to limit the bonding
 functionality of the participating atoms.  Each atom keeps track of
-how many bonds of <em>bondtype</em> it already has.  If atom I of
-itype already has <em>maxbond</em> bonds (as set by the <em>iparam</em>
+how many bonds of <I>bondtype</I> it already has.  If atom I of
+itype already has <I>maxbond</I> bonds (as set by the <I>iparam</I>
 keyword), then it will not form any more.  Likewise for atom J.  If
-<em>maxbond</em> is set to 0, then there is no limit on the number of bonds
-that can be formed with that atom.</p>
-<p>The <em>newtype</em> value for <em>iparam</em> and <em>jparam</em> can be used to change
-the atom type of atom I or J when it reaches <em>maxbond</em> number of bonds
-of type <em>bondtype</em>.  This means it can now interact in a pairwise
+<I>maxbond</I> is set to 0, then there is no limit on the number of bonds
+that can be formed with that atom.
+</P>
+<P>The <I>newtype</I> value for <I>iparam</I> and <I>jparam</I> can be used to change
+the atom type of atom I or J when it reaches <I>maxbond</I> number of bonds
+of type <I>bondtype</I>.  This means it can now interact in a pairwise
 fashion with other atoms in a different way by specifying different
-<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> coefficients.  If you do not wish the
-atom type to change, simply specify <em>newtype</em> as <em>itype</em> or <em>jtype</em>.</p>
-<p>The <em>prob</em> keyword can also effect whether an eligible bond is
-actually created.  The <em>fraction</em> setting must be a value between 0.0
+<A HREF = "pair_coeff.html">pair_coeff</A> coefficients.  If you do not wish the
+atom type to change, simply specify <I>newtype</I> as <I>itype</I> or <I>jtype</I>.
+</P>
+<P>The <I>prob</I> keyword can also effect whether an eligible bond is
+actually created.  The <I>fraction</I> setting must be a value between 0.0
 and 1.0.  A uniform random number between 0.0 and 1.0 is generated and
-the eligible bond is only created if the random number &lt; fraction.</p>
-<p>Any bond that is created is assigned a bond type of <em>bondtype</em></p>
-<p>When a bond is created, data structures within LAMMPS that store bond
+the eligible bond is only created if the random number < fraction.
+</P>
+<P>Any bond that is created is assigned a bond type of <I>bondtype</I>
+</P>
+<P>When a bond is created, data structures within LAMMPS that store bond
 topology are updated to reflect the creation.  If the bond is part of
 new 3-body (angle) or 4-body (dihedral, improper) interactions, you
 can choose to create new angles, dihedrals, impropers as well, using
-the <em>atype</em>, <em>dtype</em>, and <em>itype</em> keywords.  All of these changes
+the <I>atype</I>, <I>dtype</I>, and <I>itype</I> keywords.  All of these changes
 typically affect pairwise interactions between atoms that are now part
-of new bonds, angles, etc.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">One data structure that is not updated when a bond
+of new bonds, angles, etc.
+</P>
+<P>IMPORTANT NOTE: One data structure that is not updated when a bond
 breaks are the molecule IDs stored by each atom.  Even though two
 molecules become one moleclue due to the created bond, all atoms in
-the new moleclue retain their original molecule IDs.</p>
-</div>
-<p>If the <em>atype</em> keyword is used and if an angle potential is defined
-via the <code class="xref doc docutils literal"><span class="pre">angle_style</span></code> command, then any new 3-body
+the new moleclue retain their original molecule IDs.
+</P>
+<P>If the <I>atype</I> keyword is used and if an angle potential is defined
+via the <A HREF = "angle.html">angle_style</A> command, then any new 3-body
 interactions inferred by the creation of a bond will create new angles
-of type <em>angletype</em>, with parameters assigned by the corresponding
-<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command.  Likewise, the <em>dtype</em> and
-<em>itype</em> keywords will create new dihedrals and impropers of type
-<em>dihedraltype</em> and <em>impropertype</em>.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">To create a new bond, the internal LAMMPS data
+of type <I>angletype</I>, with parameters assigned by the corresponding
+<A HREF = "angle_coeff.html">angle_coeff</A> command.  Likewise, the <I>dtype</I> and
+<I>itype</I> keywords will create new dihedrals and impropers of type
+<I>dihedraltype</I> and <I>impropertype</I>.
+</P>
+<P>IMPORTANT NOTE: To create a new bond, the internal LAMMPS data
 structures that store this information must have space for it.  When
 LAMMPS is initialized from a data file, the list of bonds is scanned
 and the maximum number of bonds per atom is tallied.  If some atom
 will acquire more bonds than this limit as this fix operates, then the
-&#8220;extra bond per atom&#8221; parameter must be set to allow for it.  Ditto
-for &#8220;extra angle per atom&#8221;, &#8220;extra dihedral per atom&#8221;, and &#8220;extra
-improper per atom&#8221; if angles, dihedrals, or impropers are being added
-when bonds are created.  See the <a class="reference internal" href="read_data.html"><em>read_data</em></a> or
-<a class="reference internal" href="create_box.html"><em>create_box</em></a> command for more details.  Note that a
+"extra bond per atom" parameter must be set to allow for it.  Ditto
+for "extra angle per atom", "extra dihedral per atom", and "extra
+improper per atom" if angles, dihedrals, or impropers are being added
+when bonds are created.  See the <A HREF = "read_data.html">read_data</A> or
+<A HREF = "create_box.html">create_box</A> command for more details.  Note that a
 data file with no atoms can be used if you wish to add unbonded atoms
-via the <a class="reference internal" href="create_atoms.html"><em>create atoms</em></a> command, e.g. for a
-percolation simulation.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">LAMMPS stores and maintains a data structure with a
+via the <A HREF = "create_atoms.html">create atoms</A> command, e.g. for a
+percolation simulation.
+</P>
+<P>IMPORTANT NOTE: LAMMPS stores and maintains a data structure with a
 list of the 1st, 2nd, and 3rd neighbors of each atom (within the bond
 topology of the system) for use in weighting pairwise interactions for
 bonded atoms.  Note that adding a single bond always adds a new 1st
-neighbor but may also induce <em>many</em> new 2nd and 3rd neighbors,
-depending on the molecular topology of your system.  The &#8220;extra
-special per atom&#8221; parameter must typically be set to allow for the new
+neighbor but may also induce *many* new 2nd and 3rd neighbors,
+depending on the molecular topology of your system.  The "extra
+special per atom" parameter must typically be set to allow for the new
 maximum total size (1st + 2nd + 3rd neighbors) of this per-atom list.
-There are 3 ways to do this.  See the <a class="reference internal" href="read_data.html"><em>read_data</em></a> or
-<a class="reference internal" href="create_box.html"><em>create_box</em></a> or &#8220;special_bonds extra&#8221; commands for
-details.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Even if you do not use the <em>atype</em>, <em>dtype</em>, or
-<em>itype</em> keywords, the list of topological neighbors is updated for
+There are 3 ways to do this.  See the <A HREF = "read_data.html">read_data</A> or
+<A HREF = "create_box.html">create_box</A> or "special_bonds extra" commands for
+details.
+</P>
+<P>IMPORTANT NOTE: Even if you do not use the <I>atype</I>, <I>dtype</I>, or
+<I>itype</I> keywords, the list of topological neighbors is updated for
 atoms affected by the new bond.  This in turn affects which neighbors
 are considered for pairwise interactions, using the weighting rules
-set by the <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command.  Consider a new
+set by the <A HREF = "special_bonds.html">special_bonds</A> command.  Consider a new
 bond created between atoms I,J.  If J has a bonded neighbor K, then K
-becomes a 2nd neighbor of I.  Even if the <em>atype</em> keyword is not used
+becomes a 2nd neighbor of I.  Even if the <I>atype</I> keyword is not used
 to create angle I-J-K, the pairwise interaction between I and K will
 be potentially turned off or weighted by the 1-3 weighting specified
-by the <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command.  This is the case
-even if the &#8220;angle yes&#8221; option was used with that command.  The same
-is true for 3rd neighbors (1-4 interactions), the <em>dtype</em> keyword, and
-the &#8220;dihedral yes&#8221; option used with the
-<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command.</p>
-</div>
-<p>Note that even if your simulation starts with no bonds, you must
-define a <a class="reference internal" href="bond_style.html"><em>bond_style</em></a> and use the
-<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command to specify coefficients for the
-<em>bondtype</em>.  Similarly, if new atom types are specified by the
-<em>iparam</em> or <em>jparam</em> keywords, they must be within the range of atom
+by the <A HREF = "special_bonds.html">special_bonds</A> command.  This is the case
+even if the "angle yes" option was used with that command.  The same
+is true for 3rd neighbors (1-4 interactions), the <I>dtype</I> keyword, and
+the "dihedral yes" option used with the
+<A HREF = "special_bonds.html">special_bonds</A> command.
+</P>
+<P>Note that even if your simulation starts with no bonds, you must
+define a <A HREF = "bond_style.html">bond_style</A> and use the
+<A HREF = "bond_coeff.html">bond_coeff</A> command to specify coefficients for the
+<I>bondtype</I>.  Similarly, if new atom types are specified by the
+<I>iparam</I> or <I>jparam</I> keywords, they must be within the range of atom
 types allowed by the simulation and pairwise coefficients must be
-specified for the new types.</p>
-<p>Computationally, each timestep this fix operates, it loops over
+specified for the new types.
+</P>
+<P>Computationally, each timestep this fix operates, it loops over
 neighbor lists and computes distances between pairs of atoms in the
 list.  It also communicates between neighboring processors to
 coordinate which bonds are created.  Moreover, if any bonds are
 created, neighbor lists must be immediately updated on the same
 timestep.  This is to insure that any pairwise interactions that
-should be turned &#8220;off&#8221; due to a bond creation, because they are now
+should be turned "off" due to a bond creation, because they are now
 excluded by the presence of the bond and the settings of the
-<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command, will be immediately
+<A HREF = "special_bonds.html">special_bonds</A> command, will be immediately
 recognized.  All of these operations increase the cost of a timestep.
-Thus you should be cautious about invoking this fix too frequently.</p>
-<p>You can dump out snapshots of the current bond topology via the <a class="reference internal" href="dump.html"><em>dump local</em></a> command.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Creating a bond typically alters the energy of a
+Thus you should be cautious about invoking this fix too frequently.
+</P>
+<P>You can dump out snapshots of the current bond topology via the <A HREF = "dump.html">dump
+local</A> command.
+</P>
+<P>IMPORTANT NOTE: Creating a bond typically alters the energy of a
 system.  You should be careful not to choose bond creation criteria
 that induce a dramatic change in energy.  For example, if you define a
 very stiff harmonic bond and create it when 2 atoms are separated by a
 distance far from the equilibribum bond length, then the 2 atoms will
 oscillate dramatically when the bond is formed.  More generally, you
 may need to thermostat your system to compensate for energy changes
-resulting from created bonds (and angles, dihedrals, impropers).</p>
-</div>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
-are relevant to this fix.</p>
-<p>This fix computes two statistics which it stores in a global vector of
-length 2, which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The vector values calculated
-by this fix are &#8220;intensive&#8221;.</p>
-<p>These are the 2 quantities:</p>
-<ul class="simple">
-<li><ol class="first arabic">
-<li># of bonds created on the most recent creation timestep</li>
-</ol>
-</li>
-<li><ol class="first arabic" start="2">
-<li>cummulative # of bonds created</li>
-</ol>
-</li>
-</ul>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the MC package.  It is only enabled if LAMMPS was
-built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_bond_break.html"><em>fix bond/break</em></a>, <a class="reference internal" href="fix_bond_swap.html"><em>fix bond/swap</em></a>, <a class="reference internal" href="dump.html"><em>dump local</em></a>,
-<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are iparam = (0,itype), jparam = (0,jtype), and
-prob = 1.0.</p>
-</div>
-</div>
+resulting from created bonds (and angles, dihedrals, impropers).
+</P>
+<HR>
 
-
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-          </div>
-          <footer>
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\ No newline at end of file
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix. 
+</P>
+<P>This fix computes two statistics which it stores in a global vector of
+length 2, which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  The vector values calculated
+by this fix are "intensive".
+</P>
+<P>These are the 2 quantities:
+</P>
+<UL><LI>(1) # of bonds created on the most recent creation timestep
+<LI>(2) cummulative # of bonds created 
+</UL>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the MC package.  It is only enabled if LAMMPS was
+built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_bond_break.html">fix bond/break</A>, <A HREF = "fix_bond_swap.html">fix
+bond/swap</A>, <A HREF = "dump.html">dump local</A>,
+<A HREF = "special_bonds.html">special_bonds</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are iparam = (0,itype), jparam = (0,jtype), and
+prob = 1.0.
+</P>
+</HTML>
diff --git a/doc/fix_bond_swap.html b/doc/fix_bond_swap.html
index d97fca06aa..fbf2288613 100644
--- a/doc/fix_bond_swap.html
+++ b/doc/fix_bond_swap.html
@@ -1,154 +1,34 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="fix-bond-swap-command">
-<span id="index-0"></span><h1>fix bond/swap command<a class="headerlink" href="#fix-bond-swap-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID bond/swap Nevery fraction cutoff seed
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>bond/swap = style name of this fix command</li>
-<li>Nevery = attempt bond swapping every this many steps</li>
-<li>fraction = fraction of group atoms to consider for swapping</li>
-<li>cutoff = distance at which swapping will be considered (distance units)</li>
-<li>seed = random # seed (positive integer)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all bond/swap 50 0.5 1.3 598934
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>In a simulation of polymer chains, this command attempts to swap bonds
+
+
+<HR>
+
+<H3>fix bond/swap command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID bond/swap Nevery fraction cutoff seed 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>bond/swap = style name of this fix command
+<LI>Nevery = attempt bond swapping every this many steps
+<LI>fraction = fraction of group atoms to consider for swapping
+<LI>cutoff = distance at which swapping will be considered (distance units)
+<LI>seed = random # seed (positive integer) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all bond/swap 50 0.5 1.3 598934 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>In a simulation of polymer chains, this command attempts to swap bonds
 between two different chains, effectively grafting the end of one
 chain onto another chain and vice versa.  This is done via Monte Carlo
 rules using the Boltzmann acceptance criterion.  The purpose is to
@@ -157,47 +37,54 @@ alone would do it, by enabling instantaneous large conformational
 changes in a dense polymer melt.  The polymer chains should thus more
 rapidly converge to the proper end-to-end distances and radii of
 gyration.  It is designed for use with systems of
-<a class="reference internal" href="bond_fene.html"><em>FENE</em></a> or <a class="reference internal" href="bond_harmonic.html"><em>harmonic</em></a> bead-spring
+<A HREF = "bond_fene.html">FENE</A> or <A HREF = "bond_harmonic.html">harmonic</A> bead-spring
 polymer chains where each polymer is a linear chain of monomers, but
 LAMMPS does not enforce this requirement, i.e. any
-<a class="reference internal" href="bond_style.html"><em>bond_style</em></a> can be used.</p>
-<p>A schematic of the kinds of bond swaps that can occur is shown here:</p>
-<img alt="_images/bondswap.jpg" class="align-center" src="_images/bondswap.jpg" />
-<p>On the left, the red and blue chains have two monomers A1 and B1 close
+<A HREF = "bond_style.html">bond_style</A> can be used.
+</P>
+<P>A schematic of the kinds of bond swaps that can occur is shown here:
+</P>
+<CENTER><IMG SRC = "JPG/bondswap.jpg">
+</CENTER>
+<P>On the left, the red and blue chains have two monomers A1 and B1 close
 to each other, which are currently bonded to monomers A2 and B2
 respectively within their own chains.  The bond swap operation will
 attempt to delete the A1-A2 and B1-B2 bonds and replace them with
 A1-B2 and B1-A2 bonds.  If the swap is energetically favorable, the
 two chains on the right are the result and each polymer chain has
 undergone a dramatic conformational change.  This reference,
-<a class="reference internal" href="#sides"><span>(Sides)</span></a> provides more details on how the algorithm works and
-its application:</p>
-<p>The bond swapping operation is invoked every <em>Nevery</em> timesteps.  If
+<A HREF = "#Sides">(Sides)</A> provides more details on how the algorithm works and
+its application:
+</P>
+<P>The bond swapping operation is invoked every <I>Nevery</I> timesteps.  If
 any bond is swapped, a re-build of the neighbor lists is triggered,
 since a swap alters the list of which neighbors are considered for
 pairwise interaction.  At each invocation, each processor considers a
-random specified <em>fraction</em> of its atoms as potential swapping
-monomers for this timestep.  Choosing a small <em>fraction</em> value can
+random specified <I>fraction</I> of its atoms as potential swapping
+monomers for this timestep.  Choosing a small <I>fraction</I> value can
 reduce the likelihood of a reverse swap occurring soon after an
-initial swap.</p>
-<p>For each monomer A1, its neighbors are examined to find a possible B1
+initial swap.
+</P>
+<P>For each monomer A1, its neighbors are examined to find a possible B1
 monomer.  Both A1 and B1 must be in the fix group, their separation
-must be less than the specified <em>cutoff</em>, and the molecule IDs of A1
+must be less than the specified <I>cutoff</I>, and the molecule IDs of A1
 and B1 must be the same (see below).  If a suitable partner is found,
 the energy change due to swapping the 2 bonds is computed.  This
 includes changes in pairwise, bond, and angle energies due to the
 altered connectivity of the 2 chains.  Dihedral and improper
-interactions are not allowed to be defined when this fix is used.</p>
-<p>If the energy decreases due to the swap operation, the bond swap is
+interactions are not allowed to be defined when this fix is used.
+</P>
+<P>If the energy decreases due to the swap operation, the bond swap is
 accepted.  If the energy increases it is accepted with probability
 exp(-delta/kT) where delta is the increase in energy, k is the
 Boltzmann constant, and T is the current temperature of the system.
 Whether the swap is accepted or rejected, no other swaps are attempted
-by this processor on this timestep.</p>
-<p>The criterion for matching molecule IDs is how bond swaps performed by
+by this processor on this timestep.
+</P>
+<P>The criterion for matching molecule IDs is how bond swaps performed by
 this fix conserve chain length.  To use this features you must setup
 the molecule IDs for your polymer chains in a certain way, typically
-in the data file, read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> comand.
+in the data file, read by the <A HREF = "read_data.html">read_data</A> comand.
 Consider a system of 6-mer chains.  You have 2 choices.  If the
 molecule IDs for monomers on each chain are set to 1,2,3,4,5,6 then
 swaps will conserve chain length.  For a particular momoner there will
@@ -207,153 +94,106 @@ partner.  If the molecule IDs for monomers on each chain are set to
 able to occur at either end of a chain.  Thus for a particular monomer
 there will be 2 possible swap partners on another chain.  In this
 scenario, swaps can also occur within a single chain, i.e. the two
-ends of a chain swap with each other.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If your simulation uses molecule IDs in the usual way,
+ends of a chain swap with each other.
+</P>
+<P>IMPORTANT NOTE: If your simulation uses molecule IDs in the usual way,
 where all monomers on a single chain are assigned the same ID
 (different for each chain), then swaps will only occur within the same
 chain.  If you assign the same molecule ID to all monomers in all
 chains then inter-chain swaps will occur, but they will not conserve
 chain length.  Neither of these scenarios is probably what you want
-for this fix.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">When a bond swap occurs the image flags of monomers in
+for this fix.
+</P>
+<P>IMPORTANT NOTE: When a bond swap occurs the image flags of monomers in
 the new polymer chains can become inconsistent.  See the
-<a class="reference internal" href="dump.html"><em>dump</em></a> command for a discussion of image flags.  This is not
+<A HREF = "dump.html">dump</A> command for a discussion of image flags.  This is not
 an issue for running dynamics, but can affect calculation of some
 diagnostic quantities or the printing of unwrapped coordinates to a
-dump file.</p>
-</div>
-<hr class="docutils" />
-<p>This fix computes a temperature each time it is invoked for use by the
+dump file.
+</P>
+<HR>
+
+<P>This fix computes a temperature each time it is invoked for use by the
 Boltzmann criterion.  To do this, the fix creates its own compute of
-style <em>temp</em>, as if this command had been issued:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp all temp
-</pre></div>
-</div>
-<p>See the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> command for details.  Note
-that the ID of the new compute is the fix-ID with underscore + &#8220;temp&#8221;
-appended and the group for the new compute is &#8220;all&#8221;, so that the
-temperature of the entire system is used.</p>
-<p>Note that this is NOT the compute used by thermodynamic output (see
-the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>.
-This means you can change the attributes of this fix&#8217;s temperature
+style <I>temp</I>, as if this command had been issued:
+</P>
+<PRE>compute fix-ID_temp all temp 
+</PRE>
+<P>See the <A HREF = "compute_temp.html">compute temp</A> command for details.  Note
+that the ID of the new compute is the fix-ID with underscore + "temp"
+appended and the group for the new compute is "all", so that the
+temperature of the entire system is used.
+</P>
+<P>Note that this is NOT the compute used by thermodynamic output (see
+the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>.
+This means you can change the attributes of this fix's temperature
 (e.g. its degrees-of-freedom) via the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
-during thermodyanmic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
-It also means that changing attributes of <em>thermo_temp</em> will have no
-effect on this fix.</p>
-<hr class="docutils" />
-<p><strong>Restart, fix_modify, thermo output, run start/stop, minimize info:</strong></p>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Because the state of the random number generator
-is not saved in restart files, this means you cannot do &#8220;exact&#8221;
+<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
+during thermodyanmic output via the <A HREF = "thermo_style.html">thermo_style
+custom</A> command using the appropriate compute-ID.
+It also means that changing attributes of <I>thermo_temp</I> will have no
+effect on this fix.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, thermo output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  Because the state of the random number generator
+is not saved in restart files, this means you cannot do "exact"
 restarts with this fix, where the simulation continues on the same as
 if no restart had taken place.  However, in a statistical sense, a
 restarted simulation should produce the same behavior.  Also note that
 each processor generates possible swaps independently of other
 processors.  Thus if you repeat the same simulation on a different number
-of processors, the specific swaps performed will be different.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> option is supported by this
-fix.  You can use it to assign a <a class="reference internal" href="compute.html"><em>compute</em></a> you have
+of processors, the specific swaps performed will be different.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
+fix.  You can use it to assign a <A HREF = "compute.html">compute</A> you have
 defined to this fix which will be used to compute the temperature for
-the Boltzmann criterion.</p>
-<p>This fix computes two statistical quantities as a global 2-vector of
-output, which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The first component of the
+the Boltzmann criterion.
+</P>
+<P>This fix computes two statistical quantities as a global 2-vector of
+output, which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  The first component of the
 vector is the cummulative number of swaps performed by all processors.
 The second component of the vector is the cummulative number of swaps
-attempted (whether accepted or rejected).  Note that a swap &#8220;attempt&#8221;
+attempted (whether accepted or rejected).  Note that a swap "attempt"
 only occurs when swap partners meeting the criteria described above
 are found on a particular timestep.  The vector values calculated by
-this fix are &#8220;intensive&#8221;.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the MC package.  It is only enabled if LAMMPS was
-built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>The setings of the &#8220;special_bond&#8221; command must be 0,1,1 in order to
+this fix are "intensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the MC package.  It is only enabled if LAMMPS was
+built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>The setings of the "special_bond" command must be 0,1,1 in order to
 use this fix, which is typical of bead-spring chains with FENE or
 harmonic bonds.  This means that pairwise interactions between bonded
 atoms are turned off, but are turned on between atoms two or three
-hops away along the chain backbone.</p>
-<p>Currently, energy changes in dihedral and improper interactions due to
+hops away along the chain backbone.
+</P>
+<P>Currently, energy changes in dihedral and improper interactions due to
 a bond swap are not considered.  Thus a simulation that uses this fix
-cannot use a dihedral or improper potential.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_atom_swap.html"><em>fix atom/swap</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="sides"><strong>(Sides)</strong> Sides, Grest, Stevens, Plimpton, J Polymer Science B, 42,
-199-208 (2004).</p>
-</div>
-</div>
+cannot use a dihedral or improper potential.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_atom_swap.html">fix atom/swap</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Sides"></A>
 
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\ No newline at end of file
+<P><B>(Sides)</B> Sides, Grest, Stevens, Plimpton, J Polymer Science B, 42,
+199-208 (2004).
+</P>
+</HTML>
diff --git a/doc/fix_box_relax.html b/doc/fix_box_relax.html
index 8c7626726d..13af69fe32 100644
--- a/doc/fix_box_relax.html
+++ b/doc/fix_box_relax.html
@@ -1,225 +1,115 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="fix-box-relax-command">
-<span id="index-0"></span><h1>fix box/relax command<a class="headerlink" href="#fix-box-relax-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID box/relax keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>box/relax = style name of this fix command</li>
-</ul>
-<pre class="literal-block">
-one or more keyword value pairs may be appended
-keyword = <em>iso</em> or <em>aniso</em> or <em>tri</em> or <em>x</em> or <em>y</em> or <em>z</em> or <em>xy</em> or <em>yz</em> or <em>xz</em> or <em>couple</em> or <em>nreset</em> or <em>vmax</em> or <em>dilate</em> or <em>scaleyz</em> or <em>scalexz</em> or <em>scalexy</em> or <em>fixedpoint</em>
-  <em>iso</em> or <em>aniso</em> or <em>tri</em> value = Ptarget = desired pressure (pressure units)
-  <em>x</em> or <em>y</em> or <em>z</em> or <em>xy</em> or <em>yz</em> or <em>xz</em> value = Ptarget = desired pressure (pressure units)
-  <em>couple</em> = <em>none</em> or <em>xyz</em> or <em>xy</em> or <em>yz</em> or <em>xz</em>
-  <em>nreset</em> value = reset reference cell every this many minimizer iterations
-  <em>vmax</em> value = fraction = max allowed volume change in one iteration
-  <em>dilate</em> value = <em>all</em> or <em>partial</em>
-  <em>scaleyz</em> value = <em>yes</em> or <em>no</em> = scale yz with lz
-  <em>scalexz</em> value = <em>yes</em> or <em>no</em> = scale xz with lz
-  <em>scalexy</em> value = <em>yes</em> or <em>no</em> = scale xy with ly
-  <em>fixedpoint</em> values = x y z
-    x,y,z = perform relaxation dilation/contraction around this point (distance units)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all box/relax iso 0.0 vmax 0.001
+
+
+<HR>
+
+<H3>fix box/relax command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID box/relax keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>box/relax = style name of this fix command 
+
+<PRE>one or more keyword value pairs may be appended
+keyword = <I>iso</I> or <I>aniso</I> or <I>tri</I> or <I>x</I> or <I>y</I> or <I>z</I> or <I>xy</I> or <I>yz</I> or <I>xz</I> or <I>couple</I> or <I>nreset</I> or <I>vmax</I> or <I>dilate</I> or <I>scaleyz</I> or <I>scalexz</I> or <I>scalexy</I> or <I>fixedpoint</I> 
+  <I>iso</I> or <I>aniso</I> or <I>tri</I> value = Ptarget = desired pressure (pressure units)
+  <I>x</I> or <I>y</I> or <I>z</I> or <I>xy</I> or <I>yz</I> or <I>xz</I> value = Ptarget = desired pressure (pressure units)
+  <I>couple</I> = <I>none</I> or <I>xyz</I> or <I>xy</I> or <I>yz</I> or <I>xz</I>
+  <I>nreset</I> value = reset reference cell every this many minimizer iterations
+  <I>vmax</I> value = fraction = max allowed volume change in one iteration
+  <I>dilate</I> value = <I>all</I> or <I>partial</I> 
+  <I>scaleyz</I> value = <I>yes</I> or <I>no</I> = scale yz with lz
+  <I>scalexz</I> value = <I>yes</I> or <I>no</I> = scale xz with lz
+  <I>scalexy</I> value = <I>yes</I> or <I>no</I> = scale xy with ly
+  <I>fixedpoint</I> values = x y z
+    x,y,z = perform relaxation dilation/contraction around this point (distance units) 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all box/relax iso 0.0 vmax 0.001
 fix 2 water box/relax aniso 0.0 dilate partial
-fix 2 ice box/relax tri 0.0 couple xy nreset 100
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Apply an external pressure or stress tensor to the simulation box
-during an <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.  This allows the box
+fix 2 ice box/relax tri 0.0 couple xy nreset 100 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Apply an external pressure or stress tensor to the simulation box
+during an <A HREF = "minimize.html">energy minimization</A>.  This allows the box
 size and shape to vary during the iterations of the minimizer so that
 the final configuration will be both an energy minimum for the
 potential energy of the atoms, and the system pressure tensor will be
 close to the specified external tensor.  Conceptually, specifying a
 positive pressure is like squeezing on the simulation box; a negative
-pressure typically allows the box to expand.</p>
-<hr class="docutils" />
-<p>The external pressure tensor is specified using one or more of the
-<em>iso</em>, <em>aniso</em>, <em>tri</em>, <em>x</em>, <em>y</em>, <em>z</em>, <em>xy</em>, <em>xz</em>, <em>yz</em>, and <em>couple</em>
+pressure typically allows the box to expand.
+</P>
+<HR>
+
+<P>The external pressure tensor is specified using one or more of the
+<I>iso</I>, <I>aniso</I>, <I>tri</I>, <I>x</I>, <I>y</I>, <I>z</I>, <I>xy</I>, <I>xz</I>, <I>yz</I>, and <I>couple</I>
 keywords.  These keywords give you the ability to specify all 6
 components of an external stress tensor, and to couple various of
 these components together so that the dimensions they represent are
-varied together during the mimimization.</p>
-<p>Orthogonal simulation boxes have 3 adjustable dimensions (x,y,z).
+varied together during the mimimization.
+</P>
+<P>Orthogonal simulation boxes have 3 adjustable dimensions (x,y,z).
 Triclinic (non-orthogonal) simulation boxes have 6 adjustable
-dimensions (x,y,z,xy,xz,yz).  The <a class="reference internal" href="create_box.html"><em>create_box</em></a>, <a class="reference internal" href="read_data.html"><em>read data</em></a>, and <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands
+dimensions (x,y,z,xy,xz,yz).  The <A HREF = "create_box.html">create_box</A>, <A HREF = "read_data.html">read
+data</A>, and <A HREF = "read_restart.html">read_restart</A> commands
 specify whether the simulation box is orthogonal or non-orthogonal
-(triclinic) and explain the meaning of the xy,xz,yz tilt factors.</p>
-<p>The target pressures <em>Ptarget</em> for each of the 6 components of the
-stress tensor can be specified independently via the <em>x</em>, <em>y</em>, <em>z</em>,
-<em>xy</em>, <em>xz</em>, <em>yz</em> keywords, which correspond to the 6 simulation box
-dimensions.  For example, if the <em>y</em> keyword is used, the y-box length
-will change during the minimization.  If the <em>xy</em> keyword is used, the
+(triclinic) and explain the meaning of the xy,xz,yz tilt factors.
+</P>
+<P>The target pressures <I>Ptarget</I> for each of the 6 components of the
+stress tensor can be specified independently via the <I>x</I>, <I>y</I>, <I>z</I>,
+<I>xy</I>, <I>xz</I>, <I>yz</I> keywords, which correspond to the 6 simulation box
+dimensions.  For example, if the <I>y</I> keyword is used, the y-box length
+will change during the minimization.  If the <I>xy</I> keyword is used, the
 xy tilt factor will change.  A box dimension will not change if that
-component is not specified.</p>
-<p>Note that in order to use the <em>xy</em>, <em>xz</em>, or <em>yz</em> keywords, the
+component is not specified.
+</P>
+<P>Note that in order to use the <I>xy</I>, <I>xz</I>, or <I>yz</I> keywords, the
 simulation box must be triclinic, even if its initial tilt factors are
-0.0.</p>
-<p>When the size of the simulation box changes, all atoms are re-scaled
-to new positions, unless the keyword <em>dilate</em> is specified with a
-value of <em>partial</em>, in which case only the atoms in the fix group are
+0.0.
+</P>
+<P>When the size of the simulation box changes, all atoms are re-scaled
+to new positions, unless the keyword <I>dilate</I> is specified with a
+value of <I>partial</I>, in which case only the atoms in the fix group are
 re-scaled.  This can be useful for leaving the coordinates of atoms in
 a solid substrate unchanged and controlling the pressure of a
-surrounding fluid.</p>
-<p>The <em>scaleyz</em>, <em>scalexz</em>, and <em>scalexy</em> keywords control whether or
+surrounding fluid.
+</P>
+<P>The <I>scaleyz</I>, <I>scalexz</I>, and <I>scalexy</I> keywords control whether or
 not the corresponding tilt factors are scaled with the associated box
 dimensions when relaxing triclinic periodic cells.  The default
-values <em>yes</em> will turn on scaling, which corresponds to adjusting the
+values <I>yes</I> will turn on scaling, which corresponds to adjusting the
 linear dimensions of the cell while preserving its shape.  Choosing
-<em>no</em> ensures that the tilt factors are not scaled with the box
+<I>no</I> ensures that the tilt factors are not scaled with the box
 dimensions. See below for restrictions and default values in different
 situations. In older versions of LAMMPS, scaling of tilt factors was
 not performed. The old behavior can be recovered by setting all three
-scale keywords to <em>no</em>.</p>
-<p>The <em>fixedpoint</em> keyword specifies the fixed point for cell relaxation.
+scale keywords to <I>no</I>.
+</P>
+<P>The <I>fixedpoint</I> keyword specifies the fixed point for cell relaxation.
 By default, it is the center of the box.  Whatever point is
 chosen will not move during the simulation.  For example, if the lower
 periodic boundaries pass through (0,0,0), and this point is provided
-to <em>fixedpoint</em>, then the lower periodic boundaries will remain at
+to <I>fixedpoint</I>, then the lower periodic boundaries will remain at
 (0,0,0), while the upper periodic boundaries will move twice as
-far. In all cases, the particle positions at each iteration are
-unaffected by the chosen value, except that all particles are
-displaced by the same amount, different on each iteration.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Appling an external pressure to tilt dimensions <em>xy</em>,
-<em>xz</em>, <em>yz</em> can sometimes result in arbitrarily large values of the
+far. In all cases, the particle positions at each iteration are 
+unaffected by the chosen value, except that all particles are 
+displaced by the same amount, different on each iteration.
+</P>
+<P>IMPORTANT NOTE: Appling an external pressure to tilt dimensions <I>xy</I>,
+<I>xz</I>, <I>yz</I> can sometimes result in arbitrarily large values of the
 tilt factors, i.e. a dramatically deformed simulation box.  This
 typically indicates that there is something badly wrong with how the
 simulation was constructed.  The two most common sources of this error
@@ -229,118 +119,132 @@ solid.  In either case the minimization may converge to a bogus
 conformation or not converge at all.  Also note that if the box shape
 tilts to an extreme shape, LAMMPS will run less efficiently, due to
 the large volume of communication needed to acquire ghost atoms around
-a processor&#8217;s irregular-shaped sub-domain.  For extreme values of
-tilt, LAMMPS may also lose atoms and generate an error.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Performing a minimization with this fix is not a
+a processor's irregular-shaped sub-domain.  For extreme values of
+tilt, LAMMPS may also lose atoms and generate an error.
+</P>
+<P>IMPORTANT NOTE: Performing a minimization with this fix is not a
 mathematically well-defined minimization problem.  This is because the
 objective function being minimized changes if the box size/shape
-changes.  In practice this means the minimizer can get &#8220;stuck&#8221; before
+changes.  In practice this means the minimizer can get "stuck" before
 you have reached the desired tolerance.  The solution to this is to
 restart the minmizer from the new adjusted box size/shape, since that
 creates a new objective function valid for the new box size/shape.
 Repeat as necessary until the box size/shape has reached its new
-equilibrium.</p>
-</div>
-<hr class="docutils" />
-<p>The <em>couple</em> keyword allows two or three of the diagonal components of
-the pressure tensor to be &#8220;coupled&#8221; together.  The value specified
-with the keyword determines which are coupled.  For example, <em>xz</em>
-means the <em>Pxx</em> and <em>Pzz</em> components of the stress tensor are coupled.
-<em>Xyz</em> means all 3 diagonal components are coupled.  Coupling means two
+equilibrium.
+</P>
+<HR>
+
+<HR>
+
+<HR>
+
+<P>The <I>couple</I> keyword allows two or three of the diagonal components of
+the pressure tensor to be "coupled" together.  The value specified
+with the keyword determines which are coupled.  For example, <I>xz</I>
+means the <I>Pxx</I> and <I>Pzz</I> components of the stress tensor are coupled.
+<I>Xyz</I> means all 3 diagonal components are coupled.  Coupling means two
 things: the instantaneous stress will be computed as an average of the
 corresponding diagonal components, and the coupled box dimensions will
 be changed together in lockstep, meaning coupled dimensions will be
 dilated or contracted by the same percentage every timestep.  The
-<em>Ptarget</em> values for any coupled dimensions must be identical.
-<em>Couple xyz</em> can be used for a 2d simulation; the <em>z</em> dimension is
-simply ignored.</p>
-<hr class="docutils" />
-<p>The <em>iso</em>, <em>aniso</em>, and <em>tri</em> keywords are simply shortcuts that are
-equivalent to specifying several other keywords together.</p>
-<p>The keyword <em>iso</em> means couple all 3 diagonal components together when
+<I>Ptarget</I> values for any coupled dimensions must be identical.
+<I>Couple xyz</I> can be used for a 2d simulation; the <I>z</I> dimension is
+simply ignored.
+</P>
+<HR>
+
+<P>The <I>iso</I>, <I>aniso</I>, and <I>tri</I> keywords are simply shortcuts that are
+equivalent to specifying several other keywords together.
+</P>
+<P>The keyword <I>iso</I> means couple all 3 diagonal components together when
 pressure is computed (hydrostatic pressure), and dilate/contract the
-dimensions together.  Using &#8220;iso Ptarget&#8221; is the same as specifying
-these 4 keywords:</p>
-<div class="highlight-python"><div class="highlight"><pre>x Ptarget
+dimensions together.  Using "iso Ptarget" is the same as specifying
+these 4 keywords:
+</P>
+<PRE>x Ptarget
 y Ptarget
 z Ptarget
-couple xyz
-</pre></div>
-</div>
-<p>The keyword <em>aniso</em> means <em>x</em>, <em>y</em>, and <em>z</em> dimensions are controlled
-independently using the <em>Pxx</em>, <em>Pyy</em>, and <em>Pzz</em> components of the
+couple xyz 
+</PRE>
+<P>The keyword <I>aniso</I> means <I>x</I>, <I>y</I>, and <I>z</I> dimensions are controlled
+independently using the <I>Pxx</I>, <I>Pyy</I>, and <I>Pzz</I> components of the
 stress tensor as the driving forces, and the specified scalar external
-pressure.  Using &#8220;aniso Ptarget&#8221; is the same as specifying these 4
-keywords:</p>
-<div class="highlight-python"><div class="highlight"><pre>x Ptarget
+pressure.  Using "aniso Ptarget" is the same as specifying these 4
+keywords:
+</P>
+<PRE>x Ptarget
 y Ptarget
 z Ptarget
-couple none
-</pre></div>
-</div>
-<p>The keyword <em>tri</em> means <em>x</em>, <em>y</em>, <em>z</em>, <em>xy</em>, <em>xz</em>, and <em>yz</em> dimensions
+couple none 
+</PRE>
+<P>The keyword <I>tri</I> means <I>x</I>, <I>y</I>, <I>z</I>, <I>xy</I>, <I>xz</I>, and <I>yz</I> dimensions
 are controlled independently using their individual stress components
 as the driving forces, and the specified scalar pressure as the
-external normal stress.  Using &#8220;tri Ptarget&#8221; is the same as specifying
-these 7 keywords:</p>
-<div class="highlight-python"><div class="highlight"><pre>x Ptarget
+external normal stress.  Using "tri Ptarget" is the same as specifying
+these 7 keywords:
+</P>
+<PRE>x Ptarget
 y Ptarget
 z Ptarget
-xy 0.0
-yz 0.0
-xz 0.0
-couple none
-</pre></div>
-</div>
-<hr class="docutils" />
-<p>The <em>vmax</em> keyword can be used to limit the fractional change in the
+xy 0.0 
+yz 0.0 
+xz 0.0 
+couple none 
+</PRE>
+<HR>
+
+<P>The <I>vmax</I> keyword can be used to limit the fractional change in the
 volume of the simulation box that can occur in one iteration of the
 minimizer.  If the pressure is not settling down during the
 minimization this can be because the volume is fluctuating too much.
-The specified fraction must be greater than 0.0 and should be &lt;&lt; 1.0.
+The specified fraction must be greater than 0.0 and should be << 1.0.
 A value of 0.001 means the volume cannot change by more than 1/10 of a
-percent in one iteration when <em>couple xyz</em> has been specified.  For
+percent in one iteration when <I>couple xyz</I> has been specified.  For
 any other case it means no linear dimension of the simulation box can
-change by more than 1/10 of a percent.</p>
-<hr class="docutils" />
-<p>With this fix, the potential energy used by the minimizer is augmented
+change by more than 1/10 of a percent.
+</P>
+<HR>
+
+<P>With this fix, the potential energy used by the minimizer is augmented
 by an additional energy provided by the fix. The overall objective
-function then is:</p>
-<img alt="_images/fix_box_relax1.jpg" class="align-center" src="_images/fix_box_relax1.jpg" />
-<p>where <em>U</em> is the system potential energy, <em>P*_t is the desired
-hydrostatic pressure, *V</em> and <em>V*_0 are the system and reference
-volumes, respectively.  *E*_*strain</em> is the strain energy expression
-proposed by Parrinello and Rahman <a class="reference internal" href="#parrinello1981"><span>(Parrinello1981)</span></a>.
-Taking derivatives of <em>E</em> w.r.t. the box dimensions, and setting these
+function then is:
+</P>
+<CENTER><IMG SRC = "Eqs/fix_box_relax1.jpg">
+</CENTER>
+<P>where <I>U</I> is the system potential energy, <I>P</I>_t is the desired
+hydrostatic pressure, <I>V</I> and <I>V</I>_0 are the system and reference
+volumes, respectively.  <I>E</I>_<I>strain</I> is the strain energy expression
+proposed by Parrinello and Rahman <A HREF = "#Parrinello1981">(Parrinello1981)</A>.
+Taking derivatives of <I>E</I> w.r.t. the box dimensions, and setting these
 to zero, we find that at the minimum of the objective function, the
-global system stress tensor <strong>P</strong> will satisfy the relation:</p>
-<img alt="_images/fix_box_relax2.jpg" class="align-center" src="_images/fix_box_relax2.jpg" />
-<p>where <strong>I</strong> is the identity matrix, <strong>h**_0 is the box dimension tensor of
-the reference cell, and **h**_0*d* is the diagonal part of
-**h**_0. **S**_*t* is a symmetric stress tensor that is chosen by LAMMPS
-so that the upper-triangular components of **P</strong> equal the stress tensor
-specified by the user.</p>
-<p>This equation only applies when the box dimensions are equal to those
+global system stress tensor <B>P</B> will satisfy the relation:
+</P>
+<CENTER><IMG SRC = "Eqs/fix_box_relax2.jpg">
+</CENTER>
+<P>where <B>I</B> is the identity matrix, <B>h</B>_0 is the box dimension tensor of
+the reference cell, and <B>h</B>_0<I>d</I> is the diagonal part of
+<B>h</B>_0. <B>S</B>_<I>t</I> is a symmetric stress tensor that is chosen by LAMMPS
+so that the upper-triangular components of <B>P</B> equal the stress tensor
+specified by the user.
+</P>
+<P>This equation only applies when the box dimensions are equal to those
 of the reference dimensions. If this is not the case, then the
 converged stress tensor will not equal that specified by the user.  We
 can resolve this problem by periodically resetting the reference
-dimensions. The keyword <em>nreset_ref</em> controls how often this is done.
+dimensions. The keyword <I>nreset_ref</I> controls how often this is done.
 If this keyword is not used, or is given a value of zero, then the
 reference dimensions are set to those of the initial simulation domain
-and are never changed. A value of <em>nstep</em> means that every <em>nstep</em>
+and are never changed. A value of <I>nstep</I> means that every <I>nstep</I>
 minimization steps, the reference dimensions are set to those of the
 current simulation domain. Note that resetting the reference
 dimensions changes the objective function and gradients, which
 sometimes causes the minimization to fail. This can be resolved by
-changing the value of <em>nreset</em>, or simply continuing the minimization
-from a restart file.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">As normally computed, pressure includes a kinetic-
-energy or temperature-dependent component; see the <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> command.  However, atom velocities are
+changing the value of <I>nreset</I>, or simply continuing the minimization
+from a restart file.
+</P>
+<P>IMPORTANT NOTE: As normally computed, pressure includes a kinetic-
+energy or temperature-dependent component; see the <A HREF = "compute_pressure.html">compute
+pressure</A> command.  However, atom velocities are
 ignored during a minimization, and the applied pressure(s) specified
 with this command are assumed to only be the virial component of the
 pressure (the non-kinetic portion).  Thus if atoms have a non-zero
@@ -350,169 +254,116 @@ solution for this is to either (a) zero the velocities of all atoms
 before performing the minimization, or (b) make sure you are
 monitoring the pressure without its kinetic component.  The latter can
 be done by outputting the pressure from the fix this command creates
-(see below) or a pressure fix you define yourself.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Because pressure is often a very sensitive function of
+(see below) or a pressure fix you define yourself.
+</P>
+<P>IMPORTANT NOTE: Because pressure is often a very sensitive function of
 volume, it can be difficult for the minimizer to equilibrate the
 system the desired pressure with high precision, particularly for
 solids.  Some techniques that seem to help are (a) use the
-&#8220;min_modify line quadratic&#8221; option when minimizing with box
+"min_modify line quadratic" option when minimizing with box
 relaxations, (b) minimize several times in succession if need be,
 to drive the pressure closer to the target pressure, (c) relax
 the atom positions before relaxing the box, and (d) relax the box
 to the target hydrostatic pressure before relaxing to a target
 shear stress state. Also note that
 some systems (e.g. liquids) will not sustain a non-hydrostatic applied
-pressure, which means the minimizer will not converge.</p>
-</div>
-<hr class="docutils" />
-<p>This fix computes a temperature and pressure each timestep.  The
+pressure, which means the minimizer will not converge.
+</P>
+<HR>
+
+<P>This fix computes a temperature and pressure each timestep.  The
 temperature is used to compute the kinetic contribution to the
 pressure, even though this is subsequently ignored by default.  To do
-this, the fix creates its own computes of style &#8220;temp&#8221; and &#8220;pressure&#8221;,
-as if these commands had been issued:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp group-ID temp
-compute fix-ID_press group-ID pressure fix-ID_temp virial
-</pre></div>
-</div>
-<p>See the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> and <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> commands for details.  Note that the
-IDs of the new computes are the fix-ID + underscore + &#8220;temp&#8221; or fix_ID
-+ underscore + &#8220;press&#8221;, and the group for the new computes is the same
+this, the fix creates its own computes of style "temp" and "pressure",
+as if these commands had been issued:
+</P>
+<PRE>compute fix-ID_temp group-ID temp
+compute fix-ID_press group-ID pressure fix-ID_temp virial 
+</PRE>
+<P>See the <A HREF = "compute_temp.html">compute temp</A> and <A HREF = "compute_pressure.html">compute
+pressure</A> commands for details.  Note that the
+IDs of the new computes are the fix-ID + underscore + "temp" or fix_ID
++ underscore + "press", and the group for the new computes is the same
 as the fix group.  Also note that the pressure compute does not
-include a kinetic component.</p>
-<p>Note that these are NOT the computes used by thermodynamic output (see
-the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>
-and <em>thermo_press</em>.  This means you can change the attributes of this
-fix&#8217;s temperature or pressure via the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
-or pressure during thermodynamic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
-It also means that changing attributes of <em>thermo_temp</em> or
-<em>thermo_press</em> will have no effect on this fix.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> and <em>press</em> options are
+include a kinetic component.
+</P>
+<P>Note that these are NOT the computes used by thermodynamic output (see
+the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>
+and <I>thermo_press</I>.  This means you can change the attributes of this
+fix's temperature or pressure via the
+<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
+or pressure during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
+custom</A> command using the appropriate compute-ID.
+It also means that changing attributes of <I>thermo_temp</I> or
+<I>thermo_press</I> will have no effect on this fix.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> and <I>press</I> options are
 supported by this fix.  You can use them to assign a
-<a class="reference internal" href="compute.html"><em>compute</em></a> you have defined to this fix which will be used
+<A HREF = "compute.html">compute</A> you have defined to this fix which will be used
 in its temperature and pressure calculation, as described above.  Note
 that as described above, if you assign a pressure compute to this fix
 that includes a kinetic energy component it will affect the
-minimization, most likely in an undesirable way.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If both the <em>temp</em> and <em>press</em> keywords are used in a
+minimization, most likely in an undesirable way.
+</P>
+<P>IMPORTANT NOTE: If both the <I>temp</I> and <I>press</I> keywords are used in a
 single thermo_modify command (or in two separate commands), then the
 order in which the keywords are specified is important.  Note that a
-<a class="reference internal" href="compute_pressure.html"><em>pressure compute</em></a> defines its own temperature
-compute as an argument when it is specified.  The <em>temp</em> keyword will
+<A HREF = "compute_pressure.html">pressure compute</A> defines its own temperature
+compute as an argument when it is specified.  The <I>temp</I> keyword will
 override this (for the pressure compute being used by fix npt), but
-only if the <em>temp</em> keyword comes after the <em>press</em> keyword.  If the
-<em>temp</em> keyword comes before the <em>press</em> keyword, then the new pressure
-compute specified by the <em>press</em> keyword will be unaffected by the
-<em>temp</em> setting.</p>
-</div>
-<p>This fix computes a global scalar which can be accessed by various
-<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
-pressure-volume energy, plus the strain energy, if it exists.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
-<p>This fix is invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>, but
+only if the <I>temp</I> keyword comes after the <I>press</I> keyword.  If the
+<I>temp</I> keyword comes before the <I>press</I> keyword, then the new pressure
+compute specified by the <I>press</I> keyword will be unaffected by the
+<I>temp</I> setting.
+</P>
+<P>This fix computes a global scalar which can be accessed by various
+<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
+pressure-volume energy, plus the strain energy, if it exists.
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.
+</P>
+<P>This fix is invoked during <A HREF = "minimize.html">energy minimization</A>, but
 not for the purpose of adding a contribution to the energy or forces
 being minimized.  Instead it alters the simulation box geometry as
-described above.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>Only dimensions that are available can be adjusted by this fix.
-Non-periodic dimensions are not available.  <em>z</em>, <em>xz</em>, and <em>yz</em>, are
-not available for 2D simulations. <em>xy</em>, <em>xz</em>, and <em>yz</em> are only
+described above.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>Only dimensions that are available can be adjusted by this fix.
+Non-periodic dimensions are not available.  <I>z</I>, <I>xz</I>, and <I>yz</I>, are
+not available for 2D simulations. <I>xy</I>, <I>xz</I>, and <I>yz</I> are only
 available if the simulation domain is non-orthogonal.  The
-<a class="reference internal" href="create_box.html"><em>create_box</em></a>, <a class="reference internal" href="read_data.html"><em>read data</em></a>, and
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands specify whether the
+<A HREF = "create_box.html">create_box</A>, <A HREF = "read_data.html">read data</A>, and
+<A HREF = "read_restart.html">read_restart</A> commands specify whether the
 simulation box is orthogonal or non-orthogonal (triclinic) and explain
-the meaning of the xy,xz,yz tilt factors.</p>
-<p>The <em>scaleyz yes</em> and <em>scalexz yes</em> keyword/value pairs can not be used
-for 2D simulations. <em>scaleyz yes</em>, <em>scalexz yes</em>, and <em>scalexy yes</em> options
+the meaning of the xy,xz,yz tilt factors.
+</P>
+<P>The <I>scaleyz yes</I> and <I>scalexz yes</I> keyword/value pairs can not be used
+for 2D simulations. <I>scaleyz yes</I>, <I>scalexz yes</I>, and <I>scalexy yes</I> options
 can only be used if the 2nd dimension in the keyword is periodic,
 and if the tilt factor is not coupled to the barostat via keywords
-<em>tri</em>, <em>yz</em>, <em>xz</em>, and <em>xy</em>.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, <a class="reference internal" href="minimize.html"><em>minimize</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The keyword defaults are dilate = all, vmax = 0.0001, nreset = 0.</p>
-<hr class="docutils" />
-<p id="parrinello1981"><strong>(Parrinello1981)</strong> Parrinello and Rahman, J Appl Phys, 52, 7182 (1981).</p>
-</div>
-</div>
+<I>tri</I>, <I>yz</I>, <I>xz</I>, and <I>xy</I>.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nh.html">fix npt</A>, <A HREF = "minimize.html">minimize</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The keyword defaults are dilate = all, vmax = 0.0001, nreset = 0.
+</P>
+<HR>
 
+<A NAME = "Parrinello1981"></A>
 
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+<P><B>(Parrinello1981)</B> Parrinello and Rahman, J Appl Phys, 52, 7182 (1981).
+</P>
+</HTML>
diff --git a/doc/fix_colvars.html b/doc/fix_colvars.html
index b69823d441..5aa30bb707 100644
--- a/doc/fix_colvars.html
+++ b/doc/fix_colvars.html
@@ -1,304 +1,147 @@
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-            
-  <div class="section" id="fix-colvars-command">
-<span id="index-0"></span><h1>fix colvars command<a class="headerlink" href="#fix-colvars-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID colvars configfile keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>colvars = style name of this fix command</li>
-<li>configfile = the configuration file for the colvars module</li>
-<li>keyword = <em>input</em> or <em>output</em> or <em>seed</em> or <em>tstat</em></li>
-</ul>
-<pre class="literal-block">
-<em>input</em> arg = colvars.state file name or prefix or NULL (default: NULL)
-  <em>output</em> arg = output filename prefix (default: out)
-  <em>seed</em> arg = seed for random number generator (default: 1966)
-  <em>unwrap</em> arg = <em>yes</em> or <em>no</em>
+
+
+<HR>
+
+<H3>fix colvars command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID colvars configfile keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>colvars = style name of this fix command 
+
+<LI>configfile = the configuration file for the colvars module 
+
+<LI>keyword = <I>input</I> or <I>output</I> or <I>seed</I> or <I>tstat</I> 
+
+<PRE>  <I>input</I> arg = colvars.state file name or prefix or NULL (default: NULL)
+  <I>output</I> arg = output filename prefix (default: out)
+  <I>seed</I> arg = seed for random number generator (default: 1966)
+  <I>unwrap</I> arg = <I>yes</I> or <I>no</I>
     use unwrapped coordinates in collective variables (default: yes)
-  <em>tstat</em> arg = fix id of a thermostat or NULL (default: NULL)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix mtd all colvars peptide.colvars.inp seed 2122 input peptide.colvars.state output peptide
-fix abf all colvars colvars.inp tstat 1
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This fix interfaces LAMMPS to a &#8220;collective variables&#8221; or &#8220;colvars&#8221;
+  <I>tstat</I> arg = fix id of a thermostat or NULL (default: NULL) 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix mtd all colvars peptide.colvars.inp seed 2122 input peptide.colvars.state output peptide
+fix abf all colvars colvars.inp tstat 1 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This fix interfaces LAMMPS to a "collective variables" or "colvars"
 module library which allows to calculate potentials of mean force
 (PMFs) for any set of colvars, using different sampling methods:
 currently implemented are the Adaptive Biasing Force (ABF) method,
 metadynamics, Steered Molecular Dynamics (SMD) and Umbrella Sampling
 (US) via a flexible harmonic restraint bias. The colvars library is
-hosted at <a class="reference external" href="http://colvars.github.io/">http://colvars.github.io/</a></p>
-<p>This documentation describes only the fix colvars command itself and
-LAMMPS specific parts of the code.  The full documentation of the
-colvars library is available as <a class="reference external" href="PDF/colvars-refman-lammps.pdf">this supplementary PDF document</a></p>
-<p>A detailed discussion of the implementation of the portable collective
-variable library is in <a class="reference internal" href="#fiorin"><span>(Fiorin)</span></a>. Additional information can
-be found in <a class="reference internal" href="#henin"><span>(Henin)</span></a>.</p>
-<p>There are some example scripts for using this package with LAMMPS in the
-examples/USER/colvars directory.</p>
-<hr class="docutils" />
-<p>The only mandatory argument to the fix is the filename to the colvars
+hosted at <A HREF = "http://colvars.github.io/">http://colvars.github.io/</A>
+</P>
+<P>This documentation describes only the fix colvars command itself and 
+LAMMPS specific parts of the code.  The full documentation of the 
+colvars library is available as <A HREF = "PDF/colvars-refman-lammps.pdf">this supplementary PDF document</A>
+</P>
+<P>A detailed discussion of the implementation of the portable collective
+variable library is in <A HREF = "#Fiorin">(Fiorin)</A>. Additional information can
+be found in <A HREF = "#Henin">(Henin)</A>.
+</P>
+<P>There are some example scripts for using this package with LAMMPS in the
+examples/USER/colvars directory.
+</P>
+<HR>
+
+<P>The only mandatory argument to the fix is the filename to the colvars
 input file that contains the input that is independent from the MD
-program in which the colvars library has been integrated.</p>
-<p>The <em>group-ID</em> entry is ignored. The collective variable module will
+program in which the colvars library has been integrated.
+</P>
+<P>The <I>group-ID</I> entry is ignored. The collective variable module will
 always apply to the entire system and there can only be one instance
 of the colvars fix at a time. The colvars fix will only communicate
 the minimum information necessary and the colvars library supports
 multiple, completely independent collective variables, so there is
-no restriction to functionaliry by limiting the number of colvars fixes.</p>
-<p>The <em>input</em> keyword allows to specify a state file that would contain
+no restriction to functionaliry by limiting the number of colvars fixes.
+</P>
+<P>The <I>input</I> keyword allows to specify a state file that would contain
 the restart information required in order to continue a calculation from
-a prerecorded state. Fix colvars records it state in <a class="reference internal" href="restart.html"><em>binary restart</em></a>
-files, so when using the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command,
-this is usually not needed.</p>
-<p>The <em>output</em> keyword allows to specify the output prefix. All output
-files generated will use this prefix followed by the &#8221;.colvars.&#8221; and
-a word like &#8220;state&#8221; or &#8220;traj&#8221;.</p>
-<p>The <em>seed</em> keyword contains the seed for the random number generator
-that will be used in the colvars module.</p>
-<p>The <em>unwrap</em> keyword controls whether wrapped or unwrapped coordinates
+a prerecorded state. Fix colvars records it state in <A HREF = "restart.html">binary restart</A>
+files, so when using the <A HREF = "read_restart.html">read_restart</A> command,
+this is usually not needed.
+</P>
+<P>The <I>output</I> keyword allows to specify the output prefix. All output
+files generated will use this prefix followed by the ".colvars." and
+a word like "state" or "traj".
+</P>
+<P>The <I>seed</I> keyword contains the seed for the random number generator
+that will be used in the colvars module.
+</P>
+<P>The <I>unwrap</I> keyword controls whether wrapped or unwrapped coordinates
 are passed to the colvars library for calculation of the collective
-variables and the resulting forces. The default is <em>yes</em>, i.e. to use
+variables and the resulting forces. The default is <I>yes</I>, i.e. to use
 the image flags to reconstruct the absolute atom positions.
-Setting this to <em>no</em> will use the current local coordinates that are
-wrapped back into the simulation cell at each re-neighboring instead.</p>
-<p>The <em>tstat</em> keyword can be either NULL or the label of a thermostating
+Setting this to <I>no</I> will use the current local coordinates that are
+wrapped back into the simulation cell at each re-neighboring instead.
+</P>
+<P>The <I>tstat</I> keyword can be either NULL or the label of a thermostating
 fix that thermostats all atoms in the fix colvars group. This will be
 used to provide the colvars module with the current thermostat target
-temperature.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>This fix writes the current status of the colvars module into
-<a class="reference internal" href="restart.html"><em>binary restart files</em></a>. This is in addition to the text
+temperature.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>This fix writes the current status of the colvars module into
+<A HREF = "restart.html">binary restart files</A>. This is in addition to the text
 mode status file that is written by the colvars module itself and the
-kind of information in both files is identical.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
+kind of information in both files is identical.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
 fix to add the energy change from the biasing force added by the fix
-to the system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
-<p>This fix computes a global scalar which can be accessed by various
-<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
+to the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
+output</A>.
+</P>
+<P>This fix computes a global scalar which can be accessed by various
+<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
 cummulative energy change due to this fix.  The scalar value
-calculated by this fix is &#8220;extensive&#8221;.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the USER-COLVARS package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>There can only be one colvars fix active at a time. Since the interface
+calculated by this fix is "extensive".
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the USER-COLVARS package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>There can only be one colvars fix active at a time. Since the interface
 communicates only the minimum amount of information and colvars module
 itself can handle an arbitrary number of collective variables, this is
-not a limitation of functionality.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_smd.html"><em>fix smd</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The default options are input = NULL, output = out, seed = 1966, unwrap yes,
-and tstat = NULL.</p>
-<hr class="docutils" />
-<p id="fiorin"><strong>(Fiorin)</strong> Fiorin , Klein, Henin, Mol. Phys., DOI:10.1080/00268976.2013.813594</p>
-<p id="henin"><strong>(Henin)</strong> Henin, Fiorin, Chipot, Klein, J. Chem. Theory Comput., 6,
-35-47 (2010)</p>
-</div>
-</div>
+not a limitation of functionality.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_smd.html">fix smd</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The default options are input = NULL, output = out, seed = 1966, unwrap yes, 
+and tstat = NULL.
+</P>
+<HR>
 
+<A NAME = "Fiorin"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Fiorin)</B> Fiorin , Klein, Henin, Mol. Phys., DOI:10.1080/00268976.2013.813594
+</P>
+<A NAME = "Henin"></A>
 
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+<P><B>(Henin)</B> Henin, Fiorin, Chipot, Klein, J. Chem. Theory Comput., 6,
+35-47 (2010)
+</P>
+</HTML>
diff --git a/doc/fix_deform.html b/doc/fix_deform.html
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-            
-  <div class="section" id="fix-deform-command">
-<span id="index-0"></span><h1>fix deform command<a class="headerlink" href="#fix-deform-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID deform N parameter args ... keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>deform = style name of this fix command</li>
-<li>N = perform box deformation every this many timesteps</li>
-<li>one or more parameter/arg pairs may be appended</li>
-</ul>
-<pre class="literal-block">
-parameter = <em>x</em> or <em>y</em> or <em>z</em> or <em>xy</em> or <em>xz</em> or <em>yz</em>
-  <em>x</em>, <em>y</em>, <em>z</em> args = style value(s)
-    style = <em>final</em> or <em>delta</em> or <em>scale</em> or <em>vel</em> or <em>erate</em> or <em>trate</em> or <em>volume</em> or <em>wiggle</em> or <em>variable</em>
-      <em>final</em> values = lo hi
+
+
+<HR>
+
+<H3>fix deform command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID deform N parameter args ... keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>deform = style name of this fix command 
+
+<LI>N = perform box deformation every this many timesteps 
+
+<LI>one or more parameter/arg pairs may be appended 
+
+<PRE>parameter = <I>x</I> or <I>y</I> or <I>z</I> or <I>xy</I> or <I>xz</I> or <I>yz</I>
+  <I>x</I>, <I>y</I>, <I>z</I> args = style value(s)
+    style = <I>final</I> or <I>delta</I> or <I>scale</I> or <I>vel</I> or <I>erate</I> or <I>trate</I> or <I>volume</I> or <I>wiggle</I> or <I>variable</I>
+      <I>final</I> values = lo hi
         lo hi = box boundaries at end of run (distance units)
-      <em>delta</em> values = dlo dhi
+      <I>delta</I> values = dlo dhi
         dlo dhi = change in box boundaries at end of run (distance units)
-      <em>scale</em> values = factor
+      <I>scale</I> values = factor
         factor = multiplicative factor for change in box length at end of run
-      <em>vel</em> value = V
+      <I>vel</I> value = V
         V = change box length at this velocity (distance/time units),
-         effectively an engineering strain rate
-      <em>erate</em> value = R
+	    effectively an engineering strain rate
+      <I>erate</I> value = R
         R = engineering strain rate (1/time units)
-      <em>trate</em> value = R
+      <I>trate</I> value = R
         R = true strain rate (1/time units)
-      <em>volume</em> value = none = adjust this dim to preserve volume of system
-      <em>wiggle</em> values = A Tp
+      <I>volume</I> value = none = adjust this dim to preserve volume of system
+      <I>wiggle</I> values = A Tp
         A = amplitude of oscillation (distance units)
-     Tp = period of oscillation (time units)
-      <em>variable</em> values = v_name1 v_name2
+	Tp = period of oscillation (time units)
+      <I>variable</I> values = v_name1 v_name2
         v_name1 = variable with name1 for box length change as function of time
-     v_name2 = variable with name2 for change rate as function of time
-  <em>xy</em>, <em>xz</em>, <em>yz</em> args = style value
-    style = <em>final</em> or <em>delta</em> or <em>vel</em> or <em>erate</em> or <em>trate</em> or <em>wiggle</em>
-      <em>final</em> value = tilt
+	v_name2 = variable with name2 for change rate as function of time
+  <I>xy</I>, <I>xz</I>, <I>yz</I> args = style value
+    style = <I>final</I> or <I>delta</I> or <I>vel</I> or <I>erate</I> or <I>trate</I> or <I>wiggle</I>
+      <I>final</I> value = tilt
         tilt = tilt factor at end of run (distance units)
-      <em>delta</em> value = dtilt
+      <I>delta</I> value = dtilt
         dtilt = change in tilt factor at end of run (distance units)
-      <em>vel</em> value = V
+      <I>vel</I> value = V
         V = change tilt factor at this velocity (distance/time units),
-         effectively an engineering shear strain rate
-      <em>erate</em> value = R
+	    effectively an engineering shear strain rate
+      <I>erate</I> value = R
         R = engineering shear strain rate (1/time units)
-      <em>trate</em> value = R
+      <I>trate</I> value = R
         R = true shear strain rate (1/time units)
-      <em>wiggle</em> values = A Tp
+      <I>wiggle</I> values = A Tp
         A = amplitude of oscillation (distance units)
-     Tp = period of oscillation (time units)
-      <em>variable</em> values = v_name1 v_name2
+	Tp = period of oscillation (time units)
+      <I>variable</I> values = v_name1 v_name2
         v_name1 = variable with name1 for tilt change as function of time
-     v_name2 = variable with name2 for change rate as function of time
-</pre>
-<ul class="simple">
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>remap</em> or <em>flip</em> or <em>units</em></li>
-</ul>
-<pre class="literal-block">
-<em>remap</em> value = <em>x</em> or <em>v</em> or <em>none</em>
+	v_name2 = variable with name2 for change rate as function of time 
+</PRE>
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>remap</I> or <I>flip</I> or <I>units</I> 
+
+<PRE>  <I>remap</I> value = <I>x</I> or <I>v</I> or <I>none</I>
     x = remap coords of atoms in group into deforming box
     v = remap velocities of all atoms when they cross periodic boundaries
     none = no remapping of x or v
-  <em>flip</em> value = <em>yes</em> or <em>no</em>
+  <I>flip</I> value = <I>yes</I> or <I>no</I>
     allow or disallow box flips when it becomes highly skewed
-  <em>units</em> value = <em>lattice</em> or <em>box</em>
+  <I>units</I> value = <I>lattice</I> or <I>box</I>
     lattice = distances are defined in lattice units
-    box = distances are defined in simulation box units
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all deform 1 x final 0.0 9.0 z final 0.0 5.0 units box
+    box = distances are defined in simulation box units 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all deform 1 x final 0.0 9.0 z final 0.0 5.0 units box
 fix 1 all deform 1 x trate 0.1 y volume z volume
 fix 1 all deform 1 xy erate 0.001 remap v
-fix 1 all deform 10 y delta -0.5 0.5 xz vel 1.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Change the volume and/or shape of the simulation box during a dynamics
+fix 1 all deform 10 y delta -0.5 0.5 xz vel 1.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Change the volume and/or shape of the simulation box during a dynamics
 run.  Orthogonal simulation boxes have 3 adjustable parameters
 (x,y,z).  Triclinic (non-orthogonal) simulation boxes have 6
 adjustable parameters (x,y,z,xy,xz,yz).  Any or all of them can be
 adjusted independently and simultaneously by this command.  This fix
 can be used to perform non-equilibrium MD (NEMD) simulations of a
-continuously strained system.  See the <a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a> and <a class="reference internal" href="compute_temp_deform.html"><em>compute temp/deform</em></a> commands for more details.</p>
-<p>For the <em>x</em>, <em>y</em>, <em>z</em> parameters, the associated dimension cannot be
-shrink-wrapped.  For the <em>xy</em>, <em>yz</em>, <em>xz</em> parameters, the associated
+continuously strained system.  See the <A HREF = "fix_nvt_sllod.html">fix
+nvt/sllod</A> and <A HREF = "compute_temp_deform.html">compute
+temp/deform</A> commands for more details.
+</P>
+<P>For the <I>x</I>, <I>y</I>, <I>z</I> parameters, the associated dimension cannot be
+shrink-wrapped.  For the <I>xy</I>, <I>yz</I>, <I>xz</I> parameters, the associated
 2nd dimension cannot be shrink-wrapped.  Dimensions not varied by this
 command can be periodic or non-periodic.  Dimensions corresponding to
-unspecified parameters can also be controlled by a <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> or <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> command.</p>
-<p>The size and shape of the simulation box at the beginning of the
+unspecified parameters can also be controlled by a <A HREF = "fix_nh.html">fix
+npt</A> or <A HREF = "fix_nh.html">fix nph</A> command.
+</P>
+<P>The size and shape of the simulation box at the beginning of the
 simulation run were either specified by the
-<a class="reference internal" href="create_box.html"><em>create_box</em></a> or <a class="reference internal" href="read_data.html"><em>read_data</em></a> or
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command used to setup the simulation
+<A HREF = "create_box.html">create_box</A> or <A HREF = "read_data.html">read_data</A> or
+<A HREF = "read_restart.html">read_restart</A> command used to setup the simulation
 initially if it is the first run, or they are the values from the end
-of the previous run.  The <a class="reference internal" href="create_box.html"><em>create_box</em></a>, <a class="reference internal" href="read_data.html"><em>read data</em></a>, and <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands
+of the previous run.  The <A HREF = "create_box.html">create_box</A>, <A HREF = "read_data.html">read
+data</A>, and <A HREF = "read_restart.html">read_restart</A> commands
 specify whether the simulation box is orthogonal or non-orthogonal
 (triclinic) and explain the meaning of the xy,xz,yz tilt factors.  If
 fix deform changes the xy,xz,yz tilt factors, then the simulation box
-must be triclinic, even if its initial tilt factors are 0.0.</p>
-<p>As described below, the desired simulation box size and shape at the
+must be triclinic, even if its initial tilt factors are 0.0.
+</P>
+<P>As described below, the desired simulation box size and shape at the
 end of the run are determined by the parameters of the fix deform
 command.  Every Nth timestep during the run, the simulation box is
 expanded, contracted, or tilted to ramped values between the initial
-and final values.</p>
-<hr class="docutils" />
-<p>For the <em>x</em>, <em>y</em>, and <em>z</em> parameters, this is the meaning of their
-styles and values.</p>
-<p>The <em>final</em>, <em>delta</em>, <em>scale</em>, <em>vel</em>, and <em>erate</em> styles all change
-the specified dimension of the box via &#8220;constant displacement&#8221; which
-is effectively a &#8220;constant engineering strain rate&#8221;.  This means the
+and final values.
+</P>
+<HR>
+
+<P>For the <I>x</I>, <I>y</I>, and <I>z</I> parameters, this is the meaning of their
+styles and values.
+</P>
+<P>The <I>final</I>, <I>delta</I>, <I>scale</I>, <I>vel</I>, and <I>erate</I> styles all change
+the specified dimension of the box via "constant displacement" which
+is effectively a "constant engineering strain rate".  This means the
 box dimension changes linearly with time from its initial to final
-value.</p>
-<p>For style <em>final</em>, the final lo and hi box boundaries of a dimension
+value.
+</P>
+<P>For style <I>final</I>, the final lo and hi box boundaries of a dimension
 are specified.  The values can be in lattice or box distance units.
-See the discussion of the units keyword below.</p>
-<p>For style <em>delta</em>, plus or minus changes in the lo/hi box boundaries
+See the discussion of the units keyword below.
+</P>
+<P>For style <I>delta</I>, plus or minus changes in the lo/hi box boundaries
 of a dimension are specified.  The values can be in lattice or box
-distance units.  See the discussion of the units keyword below.</p>
-<p>For style <em>scale</em>, a multiplicative factor to apply to the box length
+distance units.  See the discussion of the units keyword below.
+</P>
+<P>For style <I>scale</I>, a multiplicative factor to apply to the box length
 of a dimension is specified.  For example, if the initial box length
 is 10, and the factor is 1.1, then the final box length will be 11.  A
-factor less than 1.0 means compression.</p>
-<p>For style <em>vel</em>, a velocity at which the box length changes is
-specified in units of distance/time.  This is effectively a &#8220;constant
-engineering strain rate&#8221;, where rate = V/L0 and L0 is the initial box
+factor less than 1.0 means compression.
+</P>
+<P>For style <I>vel</I>, a velocity at which the box length changes is
+specified in units of distance/time.  This is effectively a "constant
+engineering strain rate", where rate = V/L0 and L0 is the initial box
 length.  The distance can be in lattice or box distance units.  See
 the discussion of the units keyword below.  For example, if the
 initial box length is 100 Angstroms, and V is 10 Angstroms/psec, then
 after 10 psec, the box length will have doubled.  After 20 psec, it
-will have tripled.</p>
-<p>The <em>erate</em> style changes a dimension of the the box at a &#8220;constant
-engineering strain rate&#8221;.  The units of the specified strain rate are
-1/time.  See the <a class="reference internal" href="units.html"><em>units</em></a> command for the time units
+will have tripled.
+</P>
+<P>The <I>erate</I> style changes a dimension of the the box at a "constant
+engineering strain rate".  The units of the specified strain rate are
+1/time.  See the <A HREF = "units.html">units</A> command for the time units
 associated with different choices of simulation units,
-e.g. picoseconds for &#8220;metal&#8221; units).  Tensile strain is unitless and
+e.g. picoseconds for "metal" units).  Tensile strain is unitless and
 is defined as delta/L0, where L0 is the original box length and delta
 is the change relative to the original length.  The box length L as a
-function of time will change as</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">L</span><span class="p">(</span><span class="n">t</span><span class="p">)</span> <span class="o">=</span> <span class="n">L0</span> <span class="p">(</span><span class="mi">1</span> <span class="o">+</span> <span class="n">erate</span><span class="o">*</span><span class="n">dt</span><span class="p">)</span>
-</pre></div>
-</div>
-<p>where dt is the elapsed time (in time units).  Thus if <em>erate</em> R is
+function of time will change as
+</P>
+<PRE>L(t) = L0 (1 + erate*dt) 
+</PRE>
+<P>where dt is the elapsed time (in time units).  Thus if <I>erate</I> R is
 specified as 0.1 and time units are picoseconds, this means the box
 length will increase by 10% of its original length every picosecond.
 I.e. strain after 1 psec = 0.1, strain after 2 psec = 0.2, etc.  R =
 -0.01 means the box length will shrink by 1% of its original length
-every picosecond.  Note that for an &#8220;engineering&#8221; rate the change is
+every picosecond.  Note that for an "engineering" rate the change is
 based on the original box length, so running with R = 1 for 10
 picoseconds expands the box length by a factor of 11 (strain of 10),
-which is different that what the <em>trate</em> style would induce.</p>
-<p>The <em>trate</em> style changes a dimension of the box at a &#8220;constant true
-strain rate&#8221;.  Note that this is not an &#8220;engineering strain rate&#8221;, as
-the other styles are.  Rather, for a &#8220;true&#8221; rate, the rate of change
+which is different that what the <I>trate</I> style would induce.
+</P>
+<P>The <I>trate</I> style changes a dimension of the box at a "constant true
+strain rate".  Note that this is not an "engineering strain rate", as
+the other styles are.  Rather, for a "true" rate, the rate of change
 is constant, which means the box dimension changes non-linearly with
 time from its initial to final value.  The units of the specified
-strain rate are 1/time.  See the <a class="reference internal" href="units.html"><em>units</em></a> command for the
+strain rate are 1/time.  See the <A HREF = "units.html">units</A> command for the
 time units associated with different choices of simulation units,
-e.g. picoseconds for &#8220;metal&#8221; units).  Tensile strain is unitless and
+e.g. picoseconds for "metal" units).  Tensile strain is unitless and
 is defined as delta/L0, where L0 is the original box length and delta
-is the change relative to the original length.</p>
-<p>The box length L as a function of time will change as</p>
-<div class="highlight-python"><div class="highlight"><pre>L(t) = L0 exp(trate*dt)
-</pre></div>
-</div>
-<p>where dt is the elapsed time (in time units).  Thus if <em>trate</em> R is
+is the change relative to the original length.
+</P>
+<P>The box length L as a function of time will change as
+</P>
+<PRE>L(t) = L0 exp(trate*dt) 
+</PRE>
+<P>where dt is the elapsed time (in time units).  Thus if <I>trate</I> R is
 specified as ln(1.1) and time units are picoseconds, this means the
 box length will increase by 10% of its current (not original) length
 every picosecond.  I.e. strain after 1 psec = 0.1, strain after 2 psec
 = 0.21, etc.  R = ln(2) or ln(3) means the box length will double or
 triple every picosecond.  R = ln(0.99) means the box length will
 shrink by 1% of its current length every picosecond.  Note that for a
-&#8220;true&#8221; rate the change is continuous and based on the current length,
+"true" rate the change is continuous and based on the current length,
 so running with R = ln(2) for 10 picoseconds does not expand the box
-length by a factor of 11 as it would with <em>erate</em>, but by a factor of
-1024 since the box length will double every picosecond.</p>
-<p>Note that to change the volume (or cross-sectional area) of the
+length by a factor of 11 as it would with <I>erate</I>, but by a factor of
+1024 since the box length will double every picosecond.
+</P>
+<P>Note that to change the volume (or cross-sectional area) of the
 simulation box at a constant rate, you can change multiple dimensions
-via <em>erate</em> or <em>trate</em>.  E.g. to double the box volume in a picosecond
-picosecond, you could set &#8220;x erate M&#8221;, &#8220;y erate M&#8221;, &#8220;z erate M&#8221;, with
+via <I>erate</I> or <I>trate</I>.  E.g. to double the box volume in a picosecond
+picosecond, you could set "x erate M", "y erate M", "z erate M", with
 M = pow(2,1/3) - 1 = 0.26, since if each box dimension grows by 26%,
-the box volume doubles.  Or you could set &#8220;x trate M&#8221;, &#8220;y trate M&#8221;, &#8220;z
-trate M&#8221;, with M = ln(1.26) = 0.231, and the box volume would double
-every picosecond.</p>
-<p>The <em>volume</em> style changes the specified dimension in such a way that
+the box volume doubles.  Or you could set "x trate M", "y trate M", "z
+trate M", with M = ln(1.26) = 0.231, and the box volume would double
+every picosecond.
+</P>
+<P>The <I>volume</I> style changes the specified dimension in such a way that
 the box volume remains constant while other box dimensions are changed
-explicitly via the styles discussed above.  For example, &#8220;x scale 1.1
-y scale 1.1 z volume&#8221; will shrink the z box length as the x,y box
+explicitly via the styles discussed above.  For example, "x scale 1.1
+y scale 1.1 z volume" will shrink the z box length as the x,y box
 lengths increase, to keep the volume constant (product of x,y,z
-lengths).  If &#8220;x scale 1.1 z volume&#8221; is specified and parameter <em>y</em> is
+lengths).  If "x scale 1.1 z volume" is specified and parameter <I>y</I> is
 unspecified, then the z box length will shrink as x increases to keep
-the product of x,z lengths constant.  If &#8220;x scale 1.1 y volume z
-volume&#8221; is specified, then both the y,z box lengths will shrink as x
+the product of x,z lengths constant.  If "x scale 1.1 y volume z
+volume" is specified, then both the y,z box lengths will shrink as x
 increases to keep the volume constant (product of x,y,z lengths).  In
 this case, the y,z box lengths shrink so as to keep their relative
-aspect ratio constant.</p>
-<p>For solids or liquids, note that when one dimension of the box is
+aspect ratio constant.
+</P>
+<P>For solids or liquids, note that when one dimension of the box is
 expanded via fix deform (i.e. tensile strain), it may be physically
 undesirable to hold the other 2 box lengths constant (unspecified by
-fix deform) since that implies a density change.  Using the <em>volume</em>
+fix deform) since that implies a density change.  Using the <I>volume</I>
 style for those 2 dimensions to keep the box volume constant may make
 more physical sense, but may also not be correct for materials and
 potentials whose Poisson ratio is not 0.5.  An alternative is to use
-<a class="reference internal" href="fix_nh.html"><em>fix npt aniso</em></a> with zero applied pressure on those 2
-dimensions, so that they respond to the tensile strain dynamically.</p>
-<p>The <em>wiggle</em> style oscillates the specified box length dimension
+<A HREF = "fix_nh.html">fix npt aniso</A> with zero applied pressure on those 2
+dimensions, so that they respond to the tensile strain dynamically.
+</P>
+<P>The <I>wiggle</I> style oscillates the specified box length dimension
 sinusoidally with the specified amplitude and period.  I.e. the box
-length L as a function of time is given by</p>
-<div class="highlight-python"><div class="highlight"><pre>L(t) = L0 + A sin(2*pi t/Tp)
-</pre></div>
-</div>
-<p>where L0 is its initial length.  If the amplitude A is a positive
+length L as a function of time is given by
+</P>
+<PRE>L(t) = L0 + A sin(2*pi t/Tp) 
+</PRE>
+<P>where L0 is its initial length.  If the amplitude A is a positive
 number the box initially expands, then contracts, etc.  If A is
 negative then the box initially contracts, then expands, etc.  The
 amplitude can be in lattice or box distance units.  See the discussion
-of the units keyword below.</p>
-<p>The <em>variable</em> style changes the specified box length dimension by
+of the units keyword below.
+</P>
+<P>The <I>variable</I> style changes the specified box length dimension by
 evaluating a variable, which presumably is a function of time.  The
-variable with <em>name1</em> must be an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a>
+variable with <I>name1</I> must be an <A HREF = "variable.html">equal-style variable</A>
 and should calculate a change in box length in units of distance.
 Note that this distance is in box units, not lattice units; see the
-discussion of the <em>units</em> keyword below.  The formula associated with
-variable <em>name1</em> can reference the current timestep.  Note that it
-should return the &#8220;change&#8221; in box length, not the absolute box length.
+discussion of the <I>units</I> keyword below.  The formula associated with
+variable <I>name1</I> can reference the current timestep.  Note that it
+should return the "change" in box length, not the absolute box length.
 This means it should evaluate to 0.0 when invoked on the initial
 timestep of the run following the definition of fix deform.  It should
-evaluate to a value &gt; 0.0 to dilate the box at future times, or a
-value &lt; 0.0 to compress the box.</p>
-<p>The variable <em>name2</em> must also be an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> and should calculate the rate of box length
+evaluate to a value > 0.0 to dilate the box at future times, or a
+value < 0.0 to compress the box.
+</P>
+<P>The variable <I>name2</I> must also be an <A HREF = "variable.html">equal-style
+variable</A> and should calculate the rate of box length
 change, in units of distance/time, i.e. the time-derivative of the
-<em>name1</em> variable.  This quantity is used internally by LAMMPS to reset
+<I>name1</I> variable.  This quantity is used internally by LAMMPS to reset
 atom velocities when they cross periodic boundaries.  It is computed
 internally for the other styles, but you must provide it when using an
-arbitrary variable.</p>
-<p>Here is an example of using the <em>variable</em> style to perform the same
-box deformation as the <em>wiggle</em> style formula listed above, where we
-assume that the current timestep = 0.</p>
-<div class="highlight-python"><div class="highlight"><pre>variable A equal 5.0
+arbitrary variable.
+</P>
+<P>Here is an example of using the <I>variable</I> style to perform the same
+box deformation as the <I>wiggle</I> style formula listed above, where we
+assume that the current timestep = 0.
+</P>
+<PRE>variable A equal 5.0
 variable Tp equal 10.0
-variable displace equal &quot;v_A * sin(2*PI * step*dt/v_Tp)&quot;
-variable rate equal &quot;2*PI*v_A/v_Tp * cos(2*PI * step*dt/v_Tp)&quot;
-fix 2 all deform 1 x variable v_displace v_rate remap v
-</pre></div>
-</div>
-<p>For the <em>scale</em>, <em>vel</em>, <em>erate</em>, <em>trate</em>, <em>volume</em>, <em>wiggle</em>, and
-<em>variable</em> styles, the box length is expanded or compressed around its
-mid point.</p>
-<hr class="docutils" />
-<p>For the <em>xy</em>, <em>xz</em>, and <em>yz</em> parameters, this is the meaning of their
+variable displace equal "v_A * sin(2*PI * step*dt/v_Tp)"
+variable rate equal "2*PI*v_A/v_Tp * cos(2*PI * step*dt/v_Tp)"
+fix 2 all deform 1 x variable v_displace v_rate remap v 
+</PRE>
+<P>For the <I>scale</I>, <I>vel</I>, <I>erate</I>, <I>trate</I>, <I>volume</I>, <I>wiggle</I>, and
+<I>variable</I> styles, the box length is expanded or compressed around its
+mid point.
+</P>
+<HR>
+
+<P>For the <I>xy</I>, <I>xz</I>, and <I>yz</I> parameters, this is the meaning of their
 styles and values.  Note that changing the tilt factors of a triclinic
-box does not change its volume.</p>
-<p>The <em>final</em>, <em>delta</em>, <em>vel</em>, and <em>erate</em> styles all change the shear
-strain at a &#8220;constant engineering shear strain rate&#8221;.  This means the
+box does not change its volume.
+</P>
+<P>The <I>final</I>, <I>delta</I>, <I>vel</I>, and <I>erate</I> styles all change the shear
+strain at a "constant engineering shear strain rate".  This means the
 tilt factor changes linearly with time from its initial to final
-value.</p>
-<p>For style <em>final</em>, the final tilt factor is specified.  The value
+value.
+</P>
+<P>For style <I>final</I>, the final tilt factor is specified.  The value
 can be in lattice or box distance units.  See the discussion of the
-units keyword below.</p>
-<p>For style <em>delta</em>, a plus or minus change in the tilt factor is
+units keyword below.
+</P>
+<P>For style <I>delta</I>, a plus or minus change in the tilt factor is
 specified.  The value can be in lattice or box distance units.  See
-the discussion of the units keyword below.</p>
-<p>For style <em>vel</em>, a velocity at which the tilt factor changes is
+the discussion of the units keyword below.
+</P>
+<P>For style <I>vel</I>, a velocity at which the tilt factor changes is
 specified in units of distance/time.  This is effectively an
-&#8220;engineering shear strain rate&#8221;, where rate = V/L0 and L0 is the
+"engineering shear strain rate", where rate = V/L0 and L0 is the
 initial box length perpendicular to the direction of shear.  The
 distance can be in lattice or box distance units.  See the discussion
 of the units keyword below.  For example, if the initial tilt factor
 is 5 Angstroms, and the V is 10 Angstroms/psec, then after 1 psec, the
 tilt factor will be 15 Angstroms.  After 2 psec, it will be 25
-Angstroms.</p>
-<p>The <em>erate</em> style changes a tilt factor at a &#8220;constant engineering
-shear strain rate&#8221;.  The units of the specified shear strain rate are
-1/time.  See the <a class="reference internal" href="units.html"><em>units</em></a> command for the time units
+Angstroms.
+</P>
+<P>The <I>erate</I> style changes a tilt factor at a "constant engineering
+shear strain rate".  The units of the specified shear strain rate are
+1/time.  See the <A HREF = "units.html">units</A> command for the time units
 associated with different choices of simulation units,
-e.g. picoseconds for &#8220;metal&#8221; units).  Shear strain is unitless and is
+e.g. picoseconds for "metal" units).  Shear strain is unitless and is
 defined as offset/length, where length is the box length perpendicular
 to the shear direction (e.g. y box length for xy deformation) and
 offset is the displacement distance in the shear direction (e.g. x
-direction for xy deformation) from the unstrained orientation.</p>
-<p>The tilt factor T as a function of time will change as</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">T</span><span class="p">(</span><span class="n">t</span><span class="p">)</span> <span class="o">=</span> <span class="n">T0</span> <span class="o">+</span> <span class="n">L0</span><span class="o">*</span><span class="n">erate</span><span class="o">*</span><span class="n">dt</span>
-</pre></div>
-</div>
-<p>where T0 is the initial tilt factor, L0 is the original length of the
+direction for xy deformation) from the unstrained orientation.
+</P>
+<P>The tilt factor T as a function of time will change as
+</P>
+<PRE>T(t) = T0 + L0*erate*dt 
+</PRE>
+<P>where T0 is the initial tilt factor, L0 is the original length of the
 box perpendicular to the shear direction (e.g. y box length for xy
 deformation), and dt is the elapsed time (in time units).  Thus if
-<em>erate</em> R is specified as 0.1 and time units are picoseconds, this
+<I>erate</I> R is specified as 0.1 and time units are picoseconds, this
 means the shear strain will increase by 0.1 every picosecond.  I.e. if
 the xy shear strain was initially 0.0, then strain after 1 psec = 0.1,
 strain after 2 psec = 0.2, etc.  Thus the tilt factor would be 0.0 at
 time 0, 0.1*ybox at 1 psec, 0.2*ybox at 2 psec, etc, where ybox is the
 original y box length.  R = 1 or 2 means the tilt factor will increase
 by 1 or 2 every picosecond.  R = -0.01 means a decrease in shear
-strain by 0.01 every picosecond.</p>
-<p>The <em>trate</em> style changes a tilt factor at a &#8220;constant true shear
-strain rate&#8221;.  Note that this is not an &#8220;engineering shear strain
-rate&#8221;, as the other styles are.  Rather, for a &#8220;true&#8221; rate, the rate
+strain by 0.01 every picosecond.
+</P>
+<P>The <I>trate</I> style changes a tilt factor at a "constant true shear
+strain rate".  Note that this is not an "engineering shear strain
+rate", as the other styles are.  Rather, for a "true" rate, the rate
 of change is constant, which means the tilt factor changes
 non-linearly with time from its initial to final value.  The units of
 the specified shear strain rate are 1/time.  See the
-<a class="reference internal" href="units.html"><em>units</em></a> command for the time units associated with
-different choices of simulation units, e.g. picoseconds for &#8220;metal&#8221;
+<A HREF = "units.html">units</A> command for the time units associated with
+different choices of simulation units, e.g. picoseconds for "metal"
 units).  Shear strain is unitless and is defined as offset/length,
 where length is the box length perpendicular to the shear direction
 (e.g. y box length for xy deformation) and offset is the displacement
 distance in the shear direction (e.g. x direction for xy deformation)
-from the unstrained orientation.</p>
-<p>The tilt factor T as a function of time will change as</p>
-<div class="highlight-python"><div class="highlight"><pre>T(t) = T0 exp(trate*dt)
-</pre></div>
-</div>
-<p>where T0 is the initial tilt factor and dt is the elapsed time (in
-time units).  Thus if <em>trate</em> R is specified as ln(1.1) and time units
+from the unstrained orientation.
+</P>
+<P>The tilt factor T as a function of time will change as
+</P>
+<PRE>T(t) = T0 exp(trate*dt) 
+</PRE>
+<P>where T0 is the initial tilt factor and dt is the elapsed time (in
+time units).  Thus if <I>trate</I> R is specified as ln(1.1) and time units
 are picoseconds, this means the shear strain or tilt factor will
 increase by 10% every picosecond.  I.e. if the xy shear strain was
 initially 0.1, then strain after 1 psec = 0.11, strain after 2 psec =
@@ -452,256 +370,213 @@ shrink by 1% every picosecond.  Note that the change is continuous, so
 running with R = ln(2) for 10 picoseconds does not change the tilt
 factor by a factor of 10, but by a factor of 1024 since it doubles
 every picosecond.  Note that the initial tilt factor must be non-zero
-to use the <em>trate</em> option.</p>
-<p>Note that shear strain is defined as the tilt factor divided by the
-perpendicular box length.  The <em>erate</em> and <em>trate</em> styles control the
+to use the <I>trate</I> option.
+</P>
+<P>Note that shear strain is defined as the tilt factor divided by the
+perpendicular box length.  The <I>erate</I> and <I>trate</I> styles control the
 tilt factor, but assume the perpendicular box length remains constant.
 If this is not the case (e.g. it changes due to another fix deform
-parameter), then this effect on the shear strain is ignored.</p>
-<p>The <em>wiggle</em> style oscillates the specified tilt factor sinusoidally
+parameter), then this effect on the shear strain is ignored.
+</P>
+<P>The <I>wiggle</I> style oscillates the specified tilt factor sinusoidally
 with the specified amplitude and period.  I.e. the tilt factor T as a
-function of time is given by</p>
-<div class="highlight-python"><div class="highlight"><pre>T(t) = T0 + A sin(2*pi t/Tp)
-</pre></div>
-</div>
-<p>where T0 is its initial value.  If the amplitude A is a positive
+function of time is given by
+</P>
+<PRE>T(t) = T0 + A sin(2*pi t/Tp) 
+</PRE>
+<P>where T0 is its initial value.  If the amplitude A is a positive
 number the tilt factor initially becomes more positive, then more
 negative, etc.  If A is negative then the tilt factor initially
 becomes more negative, then more positive, etc.  The amplitude can be
 in lattice or box distance units.  See the discussion of the units
-keyword below.</p>
-<p>The <em>variable</em> style changes the specified tilt factor by evaluating a
+keyword below.
+</P>
+<P>The <I>variable</I> style changes the specified tilt factor by evaluating a
 variable, which presumably is a function of time.  The variable with
-<em>name1</em> must be an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> and should
+<I>name1</I> must be an <A HREF = "variable.html">equal-style variable</A> and should
 calculate a change in tilt in units of distance.  Note that this
 distance is in box units, not lattice units; see the discussion of the
-<em>units</em> keyword below.  The formula associated with variable <em>name1</em>
+<I>units</I> keyword below.  The formula associated with variable <I>name1</I>
 can reference the current timestep.  Note that it should return the
-&#8220;change&#8221; in tilt factor, not the absolute tilt factor.  This means it
+"change" in tilt factor, not the absolute tilt factor.  This means it
 should evaluate to 0.0 when invoked on the initial timestep of the run
-following the definition of fix deform.</p>
-<p>The variable <em>name2</em> must also be an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> and should calculate the rate of tilt change,
-in units of distance/time, i.e. the time-derivative of the <em>name1</em>
+following the definition of fix deform.
+</P>
+<P>The variable <I>name2</I> must also be an <A HREF = "variable.html">equal-style
+variable</A> and should calculate the rate of tilt change,
+in units of distance/time, i.e. the time-derivative of the <I>name1</I>
 variable.  This quantity is used internally by LAMMPS to reset atom
 velocities when they cross periodic boundaries.  It is computed
 internally for the other styles, but you must provide it when using an
-arbitrary variable.</p>
-<p>Here is an example of using the <em>variable</em> style to perform the same
-box deformation as the <em>wiggle</em> style formula listed above, where we
-assume that the current timestep = 0.</p>
-<div class="highlight-python"><div class="highlight"><pre>variable A equal 5.0
+arbitrary variable.
+</P>
+<P>Here is an example of using the <I>variable</I> style to perform the same
+box deformation as the <I>wiggle</I> style formula listed above, where we
+assume that the current timestep = 0.
+</P>
+<PRE>variable A equal 5.0
 variable Tp equal 10.0
-variable displace equal &quot;v_A * sin(2*PI * step*dt/v_Tp)&quot;
-variable rate equal &quot;2*PI*v_A/v_Tp * cos(2*PI * step*dt/v_Tp)&quot;
-fix 2 all deform 1 xy variable v_displace v_rate remap v
-</pre></div>
-</div>
-<hr class="docutils" />
-<p>All of the tilt styles change the xy, xz, yz tilt factors during a
+variable displace equal "v_A * sin(2*PI * step*dt/v_Tp)"
+variable rate equal "2*PI*v_A/v_Tp * cos(2*PI * step*dt/v_Tp)"
+fix 2 all deform 1 xy variable v_displace v_rate remap v 
+</PRE>
+<HR>
+
+<P>All of the tilt styles change the xy, xz, yz tilt factors during a
 simulation.  In LAMMPS, tilt factors (xy,xz,yz) for triclinic boxes
 are normally bounded by half the distance of the parallel box length.
-See the discussion of the <em>flip</em> keyword below, to allow this bound to
-be exceeded, if desired.</p>
-<p>For example, if xlo = 2 and xhi = 12, then the x box length is 10 and
+See the discussion of the <I>flip</I> keyword below, to allow this bound to
+be exceeded, if desired.
+</P>
+<P>For example, if xlo = 2 and xhi = 12, then the x box length is 10 and
 the xy tilt factor must be between -5 and 5.  Similarly, both xz and
 yz must be between -(xhi-xlo)/2 and +(yhi-ylo)/2.  Note that this is
 not a limitation, since if the maximum tilt factor is 5 (as in this
 example), then configurations with tilt = ..., -15, -5, 5, 15, 25,
-... are all equivalent.</p>
-<p>To obey this constraint and allow for large shear deformations to be
-applied via the <em>xy</em>, <em>xz</em>, or <em>yz</em> parameters, the following
-algorithm is used.  If <em>prd</em> is the associated parallel box length (10
+... are all equivalent.
+</P>
+<P>To obey this constraint and allow for large shear deformations to be
+applied via the <I>xy</I>, <I>xz</I>, or <I>yz</I> parameters, the following
+algorithm is used.  If <I>prd</I> is the associated parallel box length (10
 in the example above), then if the tilt factor exceeds the accepted
 range of -5 to 5 during the simulation, then the box is flipped to the
 other limit (an equivalent box) and the simulation continues.  Thus
-for this example, if the initial xy tilt factor was 0.0 and &#8220;xy final
-100.0&#8221; was specified, then during the simulation the xy tilt factor
+for this example, if the initial xy tilt factor was 0.0 and "xy final
+100.0" was specified, then during the simulation the xy tilt factor
 would increase from 0.0 to 5.0, the box would be flipped so that the
 tilt factor becomes -5.0, the tilt factor would increase from -5.0 to
 5.0, the box would be flipped again, etc.  The flip occurs 10 times
 and the final tilt factor at the end of the simulation would be 0.0.
 During each flip event, atoms are remapped into the new box in the
-appropriate manner.</p>
-<p>The one exception to this rule is if the 1st dimension in the tilt
+appropriate manner.
+</P>
+<P>The one exception to this rule is if the 1st dimension in the tilt
 factor (x for xy) is non-periodic.  In that case, the limits on the
 tilt factor are not enforced, since flipping the box in that dimension
 does not change the atom positions due to non-periodicity.  In this
 mode, if you tilt the system to extreme angles, the simulation will
-simply become inefficient due to the highly skewed simulation box.</p>
-<hr class="docutils" />
-<p>Each time the box size or shape is changed, the <em>remap</em> keyword
+simply become inefficient due to the highly skewed simulation box.
+</P>
+<HR>
+
+<P>Each time the box size or shape is changed, the <I>remap</I> keyword
 determines whether atom positions are remapped to the new box.  If
-<em>remap</em> is set to <em>x</em> (the default), atoms in the fix group are
+<I>remap</I> is set to <I>x</I> (the default), atoms in the fix group are
 remapped; otherwise they are not.  Note that their velocities are not
-changed, just their positions are altered.  If <em>remap</em> is set to <em>v</em>,
+changed, just their positions are altered.  If <I>remap</I> is set to <I>v</I>,
 then any atom in the fix group that crosses a periodic boundary will
 have a delta added to its velocity equal to the difference in
 velocities between the lo and hi boundaries.  Note that this velocity
 difference can include tilt components, e.g. a delta in the x velocity
-when an atom crosses the y periodic boundary.  If <em>remap</em> is set to
-<em>none</em>, then neither of these remappings take place.</p>
-<p>Conceptually, setting <em>remap</em> to <em>x</em> forces the atoms to deform via an
+when an atom crosses the y periodic boundary.  If <I>remap</I> is set to
+<I>none</I>, then neither of these remappings take place.
+</P>
+<P>Conceptually, setting <I>remap</I> to <I>x</I> forces the atoms to deform via an
 affine transformation that exactly matches the box deformation.  This
 setting is typically appropriate for solids.  Note that though the
-atoms are effectively &#8220;moving&#8221; with the box over time, it is not due
+atoms are effectively "moving" with the box over time, it is not due
 to their having a velocity that tracks the box change, but only due to
-the remapping.  By contrast, setting <em>remap</em> to <em>v</em> is typically
+the remapping.  By contrast, setting <I>remap</I> to <I>v</I> is typically
 appropriate for fluids, where you want the atoms to respond to the
 change in box size/shape on their own and acquire a velocity that
 matches the box change, so that their motion will naturally track the
-box without explicit remapping of their coordinates.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">When non-equilibrium MD (NEMD) simulations are
-performed using this fix, the option &#8220;remap v&#8221; should normally be
-used.  This is because <a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a> adjusts the
+box without explicit remapping of their coordinates.
+</P>
+<P>IMPORTANT NOTE: When non-equilibrium MD (NEMD) simulations are
+performed using this fix, the option "remap v" should normally be
+used.  This is because <A HREF = "fix_nvt_sllod.html">fix nvt/sllod</A> adjusts the
 atom positions and velocities to induce a velocity profile that
 matches the changing box size/shape.  Thus atom coordinates should NOT
 be remapped by fix deform, but velocities SHOULD be when atoms cross
 periodic boundaries, since that is consistent with maintaining the
 velocity profile already created by fix nvt/sllod.  LAMMPS will warn
-you if the <em>remap</em> setting is not consistent with fix nvt/sllod.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">For non-equilibrium MD (NEMD) simulations using &#8220;remap
-v&#8221; it is usually desirable that the fluid (or flowing material,
+you if the <I>remap</I> setting is not consistent with fix nvt/sllod.
+</P>
+<P>IMPORTANT NOTE: For non-equilibrium MD (NEMD) simulations using "remap
+v" it is usually desirable that the fluid (or flowing material,
 e.g. granular particles) stream with a velocity profile consistent
 with the deforming box.  As mentioned above, using a thermostat such
-as <a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a> or <code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">lavgevin</span></code> (with a bias provided by <a class="reference internal" href="compute_temp_deform.html"><em>compute temp/deform</em></a>), will typically accomplish
+as <A HREF = "fix_nvt_sllod.html">fix nvt/sllod</A> or <A HREF = "doc/fix_langevin.html">fix
+lavgevin</A> (with a bias provided by <A HREF = "compute_temp_deform.html">compute
+temp/deform</A>), will typically accomplish
 that.  If you do not use a thermostat, then there is no driving force
 pushing the atoms to flow in a manner consistent with the deforming
 box.  E.g. for a shearing system the box deformation velocity may vary
 from 0 at the bottom to 10 at the top of the box.  But the stream
 velocity profile of the atoms may vary from -5 at the bottom to +5 at
-the top.  You can monitor these effects using the <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>, <a class="reference internal" href="compute_temp_deform.html"><em>compute temp/deform</em></a>, and <a class="reference internal" href="compute_temp_profile.html"><em>compute temp/profile</em></a> commands.  One way to induce
+the top.  You can monitor these effects using the <A HREF = "fix_ave_spatial.html">fix
+ave/spatial</A>, <A HREF = "compute_temp_deform.html">compute
+temp/deform</A>, and <A HREF = "compute_temp_profile.html">compute
+temp/profile</A> commands.  One way to induce
 atoms to stream consistent with the box deformation is to give them an
-initial velocity profile, via the <a class="reference internal" href="velocity.html"><em>velocity ramp</em></a>
+initial velocity profile, via the <A HREF = "velocity.html">velocity ramp</A>
 command, that matches the box deformation rate.  This also typically
 helps the system come to equilibrium more quickly, even if a
-thermostat is used.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If a <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> is defined for rigid
-bodies, and <em>remap</em> is set to <em>x</em>, then the center-of-mass coordinates
+thermostat is used.
+</P>
+<P>IMPORTANT NOTE: If a <A HREF = "fix_rigid.html">fix rigid</A> is defined for rigid
+bodies, and <I>remap</I> is set to <I>x</I>, then the center-of-mass coordinates
 of rigid bodies will be remapped to the changing simulation box.  This
 will be done regardless of whether atoms in the rigid bodies are in
 the fix deform group or not.  The velocity of the centers of mass are
-not remapped even if <em>remap</em> is set to <em>v</em>, since <a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a> does not currently do anything special
+not remapped even if <I>remap</I> is set to <I>v</I>, since <A HREF = "fix_nvt_sllod.html">fix
+nvt/sllod</A> does not currently do anything special
 for rigid particles.  If you wish to perform a NEMD simulation of
 rigid particles, you can either thermostat them independently or
-include a background fluid and thermostat the fluid via <a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a>.</p>
-</div>
-<p>The <em>flip</em> keyword allows the tilt factors for a triclinic box to
+include a background fluid and thermostat the fluid via <A HREF = "fix_nvt_sllod.html">fix
+nvt/sllod</A>.
+</P>
+<P>The <I>flip</I> keyword allows the tilt factors for a triclinic box to
 exceed half the distance of the parallel box length, as discussed
-above.  If the <em>flip</em> value is set to <em>yes</em>, the bound is enforced by
-flipping the box when it is exceeded.  If the <em>flip</em> value is set to
-<em>no</em>, the tilt will continue to change without flipping.  Note that if
+above.  If the <I>flip</I> value is set to <I>yes</I>, the bound is enforced by
+flipping the box when it is exceeded.  If the <I>flip</I> value is set to
+<I>no</I>, the tilt will continue to change without flipping.  Note that if
 you apply large deformations, this means the box shape can tilt
 dramatically LAMMPS will run less efficiently, due to the large volume
-of communication needed to acquire ghost atoms around a processor&#8217;s
+of communication needed to acquire ghost atoms around a processor's
 irregular-shaped sub-domain.  For extreme values of tilt, LAMMPS may
-also lose atoms and generate an error.</p>
-<p>The <em>units</em> keyword determines the meaning of the distance units used
-to define various arguments.  A <em>box</em> value selects standard distance
-units as defined by the <a class="reference internal" href="units.html"><em>units</em></a> command, e.g. Angstroms for
-units = real or metal.  A <em>lattice</em> value means the distance units are
-in lattice spacings.  The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have
+also lose atoms and generate an error.
+</P>
+<P>The <I>units</I> keyword determines the meaning of the distance units used
+to define various arguments.  A <I>box</I> value selects standard distance
+units as defined by the <A HREF = "units.html">units</A> command, e.g. Angstroms for
+units = real or metal.  A <I>lattice</I> value means the distance units are
+in lattice spacings.  The <A HREF = "lattice.html">lattice</A> command must have
 been previously used to define the lattice spacing.  Note that the
-units choice also affects the <em>vel</em> style parameters since it is
+units choice also affects the <I>vel</I> style parameters since it is
 defined in terms of distance/time.  Also note that the units keyword
-does not affect the <em>variable</em> style.  You should use the <em>xlat</em>,
-<em>ylat</em>, <em>zlat</em> keywords of the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a>
-command if you want to include lattice spacings in a variable formula.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+does not affect the <I>variable</I> style.  You should use the <I>xlat</I>,
+<I>ylat</I>, <I>zlat</I> keywords of the <A HREF = "thermo_style.html">thermo_style</A>
+command if you want to include lattice spacings in a variable formula.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.</p>
-<p>This fix can perform deformation over multiple runs, using the <em>start</em>
-and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
-<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
-<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>You cannot apply x, y, or z deformations to a dimension that is
-shrink-wrapped via the <a class="reference internal" href="boundary.html"><em>boundary</em></a> comamnd.</p>
-<p>You cannot apply xy, yz, or xz deformations to a 2nd dimension (y in
-xy) that is shrink-wrapped via the <a class="reference internal" href="boundary.html"><em>boundary</em></a> comamnd.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="change_box.html"><em>change_box</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are remap = x, flip = yes, and units = lattice.</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
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\ No newline at end of file
+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.
+</P>
+<P>This fix can perform deformation over multiple runs, using the <I>start</I>
+and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
+<A HREF = "run.html">run</A> command for details of how to do this.
+</P>
+<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>You cannot apply x, y, or z deformations to a dimension that is
+shrink-wrapped via the <A HREF = "boundary.html">boundary</A> comamnd.
+</P>
+<P>You cannot apply xy, yz, or xz deformations to a 2nd dimension (y in
+xy) that is shrink-wrapped via the <A HREF = "boundary.html">boundary</A> comamnd.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "change_box.html">change_box</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are remap = x, flip = yes, and units = lattice.
+</P>
+</HTML>
diff --git a/doc/fix_deposit.html b/doc/fix_deposit.html
index e586ff546d..93a498194a 100644
--- a/doc/fix_deposit.html
+++ b/doc/fix_deposit.html
@@ -1,289 +1,189 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="fix-deposit-command">
-<span id="index-0"></span><h1>fix deposit command<a class="headerlink" href="#fix-deposit-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID deposit N type M seed keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>deposit = style name of this fix command</li>
-<li>N = # of atoms or molecules to insert</li>
-<li>type = atom type to assign to inserted atoms (offset for moleclue insertion)</li>
-<li>M = insert a single atom or molecule every M steps</li>
-<li>seed = random # seed (positive integer)</li>
-<li>one or more keyword/value pairs may be appended to args</li>
-<li>keyword = <em>region</em> or <em>id</em> or <em>global</em> or <em>local</em> or <em>near</em> or <em>attempt</em> or <em>rate</em> or <em>vx</em> or <em>vy</em> or <em>vz</em> or <em>mol</em> or <em>rigid</em> or <em>shake</em> or <em>units</em></li>
-</ul>
-<pre class="literal-block">
-<em>region</em> value = region-ID
+
+
+<HR>
+
+<H3>fix deposit command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID deposit N type M seed keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>deposit = style name of this fix command 
+
+<LI>N = # of atoms or molecules to insert 
+
+<LI>type = atom type to assign to inserted atoms (offset for moleclue insertion) 
+
+<LI>M = insert a single atom or molecule every M steps 
+
+<LI>seed = random # seed (positive integer) 
+
+<LI>one or more keyword/value pairs may be appended to args 
+
+<LI>keyword = <I>region</I> or <I>id</I> or <I>global</I> or <I>local</I> or <I>near</I> or <I>attempt</I> or <I>rate</I> or <I>vx</I> or <I>vy</I> or <I>vz</I> or <I>mol</I> or <I>rigid</I> or <I>shake</I> or <I>units</I> 
+
+<PRE>  <I>region</I> value = region-ID
     region-ID = ID of region to use as insertion volume
-  <em>id</em> value = <em>max</em> or <em>next</em>
+  <I>id</I> value = <I>max</I> or <I>next</I>
     max = atom ID for new atom(s) is max ID of all current atoms plus one
     next = atom ID for new atom(s) increments by one for every deposition
-  <em>global</em> values = lo hi
+  <I>global</I> values = lo hi
     lo,hi = put new atom/molecule a distance lo-hi above all other atoms (distance units)
-  <em>local</em> values = lo hi delta
+  <I>local</I> values = lo hi delta
     lo,hi = put new atom/molecule a distance lo-hi above any nearby atom beneath it (distance units)
-    delta = lateral distance within which a neighbor is considered &quot;nearby&quot; (distance units)
-  <em>near</em> value = R
+    delta = lateral distance within which a neighbor is considered "nearby" (distance units)
+  <I>near</I> value = R
     R = only insert atom/molecule if further than R from existing particles (distance units)
-  <em>attempt</em> value = Q
+  <I>attempt</I> value = Q
     Q = attempt a single insertion up to Q times
-  <em>rate</em> value = V
+  <I>rate</I> value = V
     V = z velocity (y in 2d) at which insertion volume moves (velocity units)
-  <em>vx</em> values = vxlo vxhi
+  <I>vx</I> values = vxlo vxhi
     vxlo,vxhi = range of x velocities for inserted atom/molecule (velocity units)
-  <em>vy</em> values = vylo vyhi
+  <I>vy</I> values = vylo vyhi
     vylo,vyhi = range of y velocities for inserted atom/molecule (velocity units)
-  <em>vz</em> values = vzlo vzhi
+  <I>vz</I> values = vzlo vzhi
     vzlo,vzhi = range of z velocities for inserted atom/molecule (velocity units)
-  <em>target</em> values = tx ty tz
+  <I>target</I> values = tx ty tz
     tx,ty,tz = location of target point (distance units)
-  <em>mol</em> value = template-ID
-    template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><em>molecule</em></a> command
-  <em>molfrac</em> values = f1 f2 ... fN
+  <I>mol</I> value = template-ID
+    template-ID = ID of molecule template specified in a separate <A HREF = "molecule.html">molecule</A> command
+  <I>molfrac</I> values = f1 f2 ... fN
     f1 to fN = relative probability of creating each of N molecules in template-ID
-  <em>rigid</em> value = fix-ID
-    fix-ID = ID of <a class="reference internal" href="fix_rigid.html"><em>fix rigid/small</em></a> command
-  <em>shake</em> value = fix-ID
-    fix-ID = ID of <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command
-  <em>units</em> value = <em>lattice</em> or <em>box</em>
+  <I>rigid</I> value = fix-ID
+    fix-ID = ID of <A HREF = "fix_rigid.html">fix rigid/small</A> command
+  <I>shake</I> value = fix-ID
+    fix-ID = ID of <A HREF = "fix_shake.html">fix shake</A> command
+  <I>units</I> value = <I>lattice</I> or <I>box</I>
     lattice = the geometry is defined in lattice units
-    box = the geometry is defined in simulation box units
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 3 all deposit 1000 2 100 29494 region myblock local 1.0 1.0 1.0 units box
+    box = the geometry is defined in simulation box units 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 3 all deposit 1000 2 100 29494 region myblock local 1.0 1.0 1.0 units box
 fix 2 newatoms deposit 10000 1 500 12345 region disk near 2.0 vz -1.0 -0.8
-fix 4 sputter deposit 1000 2 500 12235 region sphere vz -1.0 -1.0 target 5.0 5.0 0.0 units lattice
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Insert a single atom or molecule into the simulation domain every M
+fix 4 sputter deposit 1000 2 500 12235 region sphere vz -1.0 -1.0 target 5.0 5.0 0.0 units lattice 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Insert a single atom or molecule into the simulation domain every M
 timesteps until N atoms or molecules have been inserted.  This is
 useful for simulating deposition onto a surface.  For the remainder of
 this doc page, a single inserted atom or molecule is referred to as a
-&#8220;particle&#8221;.</p>
-<p>If inserted particles are individual atoms, they are assigned the
+"particle".
+</P>
+<P>If inserted particles are individual atoms, they are assigned the
 specified atom type.  If they are molecules, the type of each atom in
 the inserted molecule is specified in the file read by the
-<a class="reference internal" href="molecule.html"><em>molecule</em></a> command, and those values are added to the
+<A HREF = "molecule.html">molecule</A> command, and those values are added to the
 specified atom type.  E.g. if the file specifies atom types 1,2,3, and
 those are the atom types you want for inserted molecules, then specify
-<em>type</em> = 0.  If you specify <em>type</em> = 2, the in the inserted molecule
-will have atom types 3,4,5.</p>
-<p>All atoms in the inserted particle are assigned to two groups: the
-default group &#8220;all&#8221; and the group specified in the fix deposit command
-(which can also be &#8220;all&#8221;).</p>
-<p>If you are computing temperature values which include inserted
+<I>type</I> = 0.  If you specify <I>type</I> = 2, the in the inserted molecule
+will have atom types 3,4,5.
+</P>
+<P>All atoms in the inserted particle are assigned to two groups: the
+default group "all" and the group specified in the fix deposit command
+(which can also be "all").
+</P>
+<P>If you are computing temperature values which include inserted
 particles, you will want to use the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> dynamic option, which insures the
+<A HREF = "compute_modify.html">compute_modify</A> dynamic option, which insures the
 current number of atoms is used as a normalizing factor each time the
-temperature is computed.</p>
-<p>Care must be taken that inserted particles are not too near existing
+temperature is computed.
+</P>
+<P>Care must be taken that inserted particles are not too near existing
 atoms, using the options described below.  When inserting particles
 above a surface in a non-periodic box (see the
-<a class="reference internal" href="boundary.html"><em>boundary</em></a> command), the possibility of a particle
+<A HREF = "boundary.html">boundary</A> command), the possibility of a particle
 escaping the surface and flying upward should be considered, since the
 particle may be lost or the box size may grow infinitely large.  A
-<a class="reference internal" href="fix_wall_reflect.html"><em>fix wall/reflect</em></a> command can be used to
+<A HREF = "fix_wall_reflect.html">fix wall/reflect</A> command can be used to
 prevent this behavior.  Note that if a shrink-wrap boundary is used,
 it is OK to insert the new particle outside the box, however the box
 will immediately be expanded to include the new particle. When
 simulating a sputtering experiment it is probably more realistic to
-ignore those atoms using the <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>
-command with the <em>lost ignore</em> option and a fixed
-<a class="reference internal" href="boundary.html"><em>boundary</em></a>.</p>
-<p>The fix deposit command must use the <em>region</em> keyword to define an
+ignore those atoms using the <A HREF = "thermo_modify.html">thermo_modify</A>
+command with the <I>lost ignore</I> option and a fixed
+<A HREF = "boundary.html">boundary</A>.
+</P>
+<P>The fix deposit command must use the <I>region</I> keyword to define an
 insertion volume.  The specified region must have been previously
-defined with a <a class="reference internal" href="region.html"><em>region</em></a> command.  It must be defined with
-side = <em>in</em>.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">LAMMPS checks that the specified region is wholly
+defined with a <A HREF = "region.html">region</A> command.  It must be defined with
+side = <I>in</I>.
+</P>
+<P>IMPORTANT NOTE: LAMMPS checks that the specified region is wholly
 inside the simulation box.  It can do this correctly for orthonormal
-simulation boxes.  However for <a class="reference internal" href="Section_howto.html#howto-12"><span>triclinic boxes</span></a>, it only tests against the larger
+simulation boxes.  However for <A HREF = "Section_howto.html#howto_12">triclinic
+boxes</A>, it only tests against the larger
 orthonormal box that bounds the tilted simulation box.  If the
 specified region includes volume outside the tilted box, then an
-insertion will likely fail, leading to a &#8220;lost atoms&#8221; error.  Thus for
+insertion will likely fail, leading to a "lost atoms" error.  Thus for
 triclinic boxes you should insure the specified region is wholly
-inside the simulation box.</p>
-</div>
-<p>Individual atoms are inserted, unless the <em>mol</em> keyword is used.  It
-specifies a <em>template-ID</em> previously defined using the
-<a class="reference internal" href="molecule.html"><em>molecule</em></a> command, which reads files that define one or
+inside the simulation box.
+</P>
+<P>Individual atoms are inserted, unless the <I>mol</I> keyword is used.  It
+specifies a <I>template-ID</I> previously defined using the
+<A HREF = "molecule.html">molecule</A> command, which reads files that define one or
 more molecules.  The coordinates, atom types, charges, etc, as well as
 any bond/angle/etc and special neighbor information for the molecule
 can be specified in the molecule file.  See the
-<a class="reference internal" href="molecule.html"><em>molecule</em></a> command for details.  The only settings
+<A HREF = "molecule.html">molecule</A> command for details.  The only settings
 required to be in each file are the coordinates and types of atoms in
-the molecule.</p>
-<p>If the molecule template contains more than one molecule, the relative
+the molecule.
+</P>
+<P>If the molecule template contains more than one molecule, the relative
 probability of depositing each molecule can be specified by the
-<em>molfrac</em> keyword.  N relative probablities, each from 0.0 to 1.0, are
+<I>molfrac</I> keyword.  N relative probablities, each from 0.0 to 1.0, are
 specified, where N is the number of molecules in the template.  Each
 time a molecule is deposited, a random number is used to sample from
-the list of relative probabilities.  The N values must sum to 1.0.</p>
-<p>If you wish to insert molecules via the <em>mol</em> keyword, that will be
-treated as rigid bodies, use the <em>rigid</em> keyword, specifying as its
-value the ID of a separate <code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">rigid/small</span></code>
-command which also appears in your input script.</p>
-<p>If you wish to insert molecules via the <em>mol</em> keyword, that will have
-their bonds or angles constrained via SHAKE, use the <em>shake</em> keyword,
-specifying as its value the ID of a separate <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command which also appears in your input script.</p>
-<p>Each timestep a particle is inserted, the coordinates for its atoms
+the list of relative probabilities.  The N values must sum to 1.0.
+</P>
+<P>If you wish to insert molecules via the <I>mol</I> keyword, that will be
+treated as rigid bodies, use the <I>rigid</I> keyword, specifying as its
+value the ID of a separate <A HREF = "fix_rigid_small.html">fix rigid/small</A>
+command which also appears in your input script.
+</P>
+<P>If you wish to insert molecules via the <I>mol</I> keyword, that will have
+their bonds or angles constrained via SHAKE, use the <I>shake</I> keyword,
+specifying as its value the ID of a separate <A HREF = "fix_shake.html">fix
+shake</A> command which also appears in your input script.
+</P>
+<P>Each timestep a particle is inserted, the coordinates for its atoms
 are chosen as follows.  For insertion of individual atoms, the
-&#8220;position&#8221; referred to in the following description is the coordinate
-of the atom.  For insertion of molecule, the &#8220;position&#8221; is the
-geometric center of the molecule; see the <a class="reference internal" href="molecule.html"><em>molecule</em></a> doc
+"position" referred to in the following description is the coordinate
+of the atom.  For insertion of molecule, the "position" is the
+geometric center of the molecule; see the <A HREF = "molecule.html">molecule</A> doc
 page for details.  A random rotation of the molecule around its center
 point is performed, which determines the coordinates all the
-individual atoms.</p>
-<p>A random position within the region insertion volume is generated.  If
-neither the <em>global</em> or <em>local</em> keyword is used, the random position
-is the trial position.  If the <em>global</em> keyword is used, the random
+individual atoms.
+</P>
+<P>A random position within the region insertion volume is generated.  If
+neither the <I>global</I> or <I>local</I> keyword is used, the random position
+is the trial position.  If the <I>global</I> keyword is used, the random
 x,y values are used, but the z position of the new particle is set
 above the highest current atom in the simulation by a distance
 randomly chosen between lo/hi.  (For a 2d simulation, this is done for
-the y position.)  If the <em>local</em> keyword is used, the z position is
+the y position.)  If the <I>local</I> keyword is used, the z position is
 set a distance between lo/hi above the highest current atom in the
-simulation that is &#8220;nearby&#8221; the chosen x,y position.  In this context,
-&#8220;nearby&#8221; means the lateral distance (in x,y) between the new and old
-particles is less than the <em>delta</em> setting.</p>
-<p>Once a trial x,y,z position has been selected, the insertion is only
+simulation that is "nearby" the chosen x,y position.  In this context,
+"nearby" means the lateral distance (in x,y) between the new and old
+particles is less than the <I>delta</I> setting.
+</P>
+<P>Once a trial x,y,z position has been selected, the insertion is only
 performed if no current atom in the simulation is within a distance R
 of any atom in the new particle, including the effect of periodic
-boundary conditions if applicable.  R is defined by the <em>near</em>
+boundary conditions if applicable.  R is defined by the <I>near</I>
 keyword.  Note that the default value for R is 0.0, which will allow
 atoms to strongly overlap if you are inserting where other atoms are
 present.  This distance test is performed independently for each atom
@@ -291,159 +191,102 @@ in an inserted molecule, based on the randomly rotated configuration
 of the molecule.  If this test fails, a new random position within the
 insertion volume is chosen and another trial is made.  Up to Q
 attempts are made.  If the particle is not successfully inserted,
-LAMMPS prints a warning message.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you are inserting finite size particles or a
+LAMMPS prints a warning message.
+</P>
+<P>IMPORTANT NOTE: If you are inserting finite size particles or a
 molecule or rigid body consisting of finite-size particles, then you
 should typically set R larger than the distance at which any inserted
 particle may overlap with either a previouly inserted particle or an
 existing particle.  LAMMPS will issue a warning if R is smaller than
-this value, based on the radii of existing and inserted particles.</p>
-</div>
-<p>The <em>rate</em> option moves the insertion volume in the z direction (3d)
+this value, based on the radii of existing and inserted particles.
+</P>
+<P>The <I>rate</I> option moves the insertion volume in the z direction (3d)
 or y direction (2d).  This enables particles to be inserted from a
 successively higher height over time.  Note that this parameter is
-ignored if the <em>global</em> or <em>local</em> keywords are used, since those
-options choose a z-coordinate for insertion independently.</p>
-<p>The vx, vy, and vz components of velocity for the inserted particle
-are set using the values specified for the <em>vx</em>, <em>vy</em>, and <em>vz</em>
+ignored if the <I>global</I> or <I>local</I> keywords are used, since those
+options choose a z-coordinate for insertion independently.
+</P>
+<P>The vx, vy, and vz components of velocity for the inserted particle
+are set using the values specified for the <I>vx</I>, <I>vy</I>, and <I>vz</I>
 keywords.  Note that normally, new particles should be a assigned a
 negative vertical velocity so that they move towards the surface.  For
 molecules, the same velocity is given to every particle (no rotation
-or bond vibration).</p>
-<p>If the <em>target</em> option is used, the velocity vector of the inserted
+or bond vibration).
+</P>
+<P>If the <I>target</I> option is used, the velocity vector of the inserted
 particle is changed so that it points from the insertion position
 towards the specified target point.  The magnitude of the velocity is
 unchanged.  This can be useful, for example, for simulating a
 sputtering process.  E.g. the target point can be far away, so that
 all incident particles strike the surface as if they are in an
-incident beam of particles at a prescribed angle.</p>
-<p>The <em>id</em> keyword determines how atom IDs and molecule IDs are assigned
+incident beam of particles at a prescribed angle.
+</P>
+<P>The <I>id</I> keyword determines how atom IDs and molecule IDs are assigned
 to newly deposited particles.  Molecule IDs are only assigned if
-molecules are being inserted.  For the <em>max</em> setting, the atom and
+molecules are being inserted.  For the <I>max</I> setting, the atom and
 molecule IDs of all current atoms are checked.  Atoms in the new
 particle are assigned IDs starting with the current maximum plus one.
 If a molecule is inserted it is assigned an ID = current maximum plus
 one.  This means that if particles leave the system, the new IDs may
-replace the lost ones.  For the <em>next</em> setting, the maximum ID of any
+replace the lost ones.  For the <I>next</I> setting, the maximum ID of any
 atom and molecule is stored at the time the fix is defined.  Each time
 a new particle is added, this value is incremented to assign IDs to
 the new atom(s) or molecule.  Thus atom and molecule IDs for deposited
 particles will be consecutive even if particles leave the system over
-time.</p>
-<p>The <em>units</em> keyword determines the meaning of the distance units used
-for the other deposition parameters.  A <em>box</em> value selects standard
-distance units as defined by the <a class="reference internal" href="units.html"><em>units</em></a> command,
-e.g. Angstroms for units = real or metal.  A <em>lattice</em> value means the
-distance units are in lattice spacings.  The <a class="reference internal" href="lattice.html"><em>lattice</em></a>
+time.
+</P>
+<P>The <I>units</I> keyword determines the meaning of the distance units used
+for the other deposition parameters.  A <I>box</I> value selects standard
+distance units as defined by the <A HREF = "units.html">units</A> command,
+e.g. Angstroms for units = real or metal.  A <I>lattice</I> value means the
+distance units are in lattice spacings.  The <A HREF = "lattice.html">lattice</A>
 command must have been previously used to define the lattice spacing.
 Note that the units choice affects all the keyword values that have
-units of distance or velocity.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you are monitoring the temperature of a system
+units of distance or velocity.
+</P>
+<P>IMPORTANT NOTE: If you are monitoring the temperature of a system
 where the atom count is changing due to adding particles, you
-typically should use the <a class="reference internal" href="compute_modify.html"><em>compute_modify dynamic yes</em></a> command for the temperature compute you are
-using.</p>
-</div>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>This fix writes the state of the deposition to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  This includes information about how many
+typically should use the <A HREF = "compute_modify.html">compute_modify dynamic
+yes</A> command for the temperature compute you are
+using.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>This fix writes the state of the deposition to <A HREF = "restart.html">binary restart
+files</A>.  This includes information about how many
 particles have been depositied, the random number generator seed, the
 next timestep for deposition, etc.  See the
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for info on how to re-specify
+<A HREF = "read_restart.html">read_restart</A> command for info on how to re-specify
 a fix in an input script that reads a restart file, so that the
-operation of the fix continues in an uninterrupted fashion.</p>
-<p>None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options are relevant to this
+operation of the fix continues in an uninterrupted fashion.
+</P>
+<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
 fix.  No global or per-atom quantities are stored by this fix for
-access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No
-parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the MISC package.  It is only enabled if LAMMPS
-was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>The specified insertion region cannot be a &#8220;dynamic&#8221; region, as
-defined by the <a class="reference internal" href="region.html"><em>region</em></a> command.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_pour.html"><em>fix_pour</em></a>, <a class="reference internal" href="region.html"><em>region</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>Insertions are performed for individual atoms, i.e. no <em>mol</em> setting
-is defined.  If the <em>mol</em> keyword is used, the default for <em>molfrac</em>
+access by various <A HREF = "Section_howto.html#howto_15">output commands</A>.  No
+parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the MISC package.  It is only enabled if LAMMPS
+was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>The specified insertion region cannot be a "dynamic" region, as
+defined by the <A HREF = "region.html">region</A> command.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_pour.html">fix_pour</A>, <A HREF = "region.html">region</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>Insertions are performed for individual atoms, i.e. no <I>mol</I> setting
+is defined.  If the <I>mol</I> keyword is used, the default for <I>molfrac</I>
 is an equal probabilities for all molecules in the template.
 Additional option defaults are id = max, delta = 0.0, near = 0.0,
 attempt = 10, rate = 0.0, vx = 0.0 0.0, vy = 0.0 0.0, vz = 0.0 0.0,
-and units = lattice.</p>
-</div>
-</div>
-
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diff --git a/doc/fix_drag.html b/doc/fix_drag.html
index 0aea7127ac..adef7e6576 100644
--- a/doc/fix_drag.html
+++ b/doc/fix_drag.html
@@ -1,246 +1,66 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-drag-command">
-<span id="index-0"></span><h1>fix drag command<a class="headerlink" href="#fix-drag-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID drag x y z fmag delta
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>drag = style name of this fix command</li>
-<li>x,y,z = coord to drag atoms towards</li>
-<li>fmag = magnitude of force to apply to each atom (force units)</li>
-<li>delta = cutoff distance inside of which force         is not applied (distance units)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix center small-molecule drag 0.0 10.0 0.0 5.0 2.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Apply a force to each atom in a group to drag it towards the point
+
+
+<HR>
+
+<H3>fix drag command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID drag x y z fmag delta 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>drag = style name of this fix command
+<LI>x,y,z = coord to drag atoms towards
+<LI>fmag = magnitude of force to apply to each atom (force units)
+<LI>delta = cutoff distance inside of which force         is not applied (distance units) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix center small-molecule drag 0.0 10.0 0.0 5.0 2.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Apply a force to each atom in a group to drag it towards the point
 (x,y,z).  The magnitude of the force is specified by fmag.  If an atom
 is closer than a distance delta to the point, then the force is not
-applied.</p>
-<p>Any of the x,y,z values can be specified as NULL which means do not
+applied.
+</P>
+<P>Any of the x,y,z values can be specified as NULL which means do not
 include that dimension in the distance calculation or force
-application.</p>
-<p>This command can be used to steer one or more atoms to a new location
-in the simulation.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
-are relevant to this fix.</p>
-<p>This fix computes a global 3-vector of forces, which can be accessed
-by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  This is the
+application.
+</P>
+<P>This command can be used to steer one or more atoms to a new location
+in the simulation.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix.
+</P>
+<P>This fix computes a global 3-vector of forces, which can be accessed
+by various <A HREF = "Section_howto.html#howto_15">output commands</A>.  This is the
 total force on the group of atoms by the drag force.  The vector
-values calculated by this fix are &#8220;extensive&#8221;.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_spring.html"><em>fix spring</em></a>, <a class="reference internal" href="fix_spring_self.html"><em>fix spring/self</em></a>,
-<a class="reference internal" href="fix_spring_rg.html"><em>fix spring/rg</em></a>, <a class="reference internal" href="fix_smd.html"><em>fix smd</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
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-
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-      </div>
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-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
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-        };
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\ No newline at end of file
+values calculated by this fix are "extensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B> 
+</P>
+<P><A HREF = "fix_spring.html">fix spring</A>, <A HREF = "fix_spring_self.html">fix spring/self</A>, 
+<A HREF = "fix_spring_rg.html">fix spring/rg</A>, <A HREF = "fix_smd.html">fix smd</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_drude.html b/doc/fix_drude.html
index 352319bd16..398abd701e 100644
--- a/doc/fix_drude.html
+++ b/doc/fix_drude.html
@@ -1,235 +1,60 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-        
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
-
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-      
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-      <li class="wy-breadcrumbs-aside">
-        
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-            <a href="http://lammps.sandia.gov">Website</a>
-            <a href="Section_commands.html#comm">Commands</a>
-        
-      </li>
-  </ul>
-  <hr/>
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-</div>
-          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
-           <div itemprop="articleBody">
-            
-  <div class="section" id="fix-drude-command">
-<span id="index-0"></span><h1>fix drude command<a class="headerlink" href="#fix-drude-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID drude flag1 flag2 ... flagN
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>drude = style name of this fix command</li>
-<li>tag = Drude flag for each atom type (1 to N) in the system</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all drude 1 1 0 1 0 2 2 2
-fix 1 all drude C C N C N D D D
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Assign each atom type in the system to be one of 3 kinds of atoms
+
+
+<HR>
+
+<H3>fix drude command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID drude flag1 flag2 ... flagN 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>drude = style name of this fix command
+<LI>tag = Drude flag for each atom type (1 to N) in the system 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all drude 1 1 0 1 0 2 2 2
+fix 1 all drude C C N C N D D D 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Assign each atom type in the system to be one of 3 kinds of atoms
 within the Drude polarization model.  This compute is designed to be
-used with the <a class="reference internal" href="tutorial_drude.html"><em>thermalized Drude oscillator model</em></a>.  Polarizable models in LAMMPS
-are described in <a class="reference internal" href="Section_howto.html#howto-25"><span>this Section</span></a>.</p>
-<p>The three possible types can be designated with an integer (0,1,2)
-or capital letter (N,C,D):</p>
-<ul class="simple">
-<li>0 or N = non-polarizable atom (not part of Drude model)</li>
-<li>1 or C = Drude core</li>
-<li>2 or D = Drude electron</li>
-</ul>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix should be invoked before any other commands that implement
-the Drude oscillator model, such as <a class="reference internal" href="fix_langevin_drude.html"><em>fix langevin_drude</em></a>, <a class="reference internal" href="fix_drude_transform.html"><em>fix drude/transform</em></a>, <a class="reference internal" href="compute_temp_drude.html"><em>compute temp/drude</em></a>, <a class="reference internal" href="pair_thole.html"><em>pair_style thole</em></a>.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_langevin_drude.html"><em>fix langevin_drude</em></a>, <a class="reference internal" href="fix_drude_transform.html"><em>fix drude/transform</em></a>, <a class="reference internal" href="compute_temp_drude.html"><em>compute temp/drude</em></a>, <a class="reference internal" href="pair_thole.html"><em>pair_style thole</em></a></p>
-<p><strong>Default:</strong> None</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
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-  
-  
-    <script type="text/javascript" src="_static/js/theme.js"></script>
-  
-
-  
-  
-  <script type="text/javascript">
-      jQuery(function () {
-          SphinxRtdTheme.StickyNav.enable();
-      });
-  </script>
-   
-
-</body>
-</html>
\ No newline at end of file
+used with the <A HREF = "tutorial_drude.html">thermalized Drude oscillator
+model</A>.  Polarizable models in LAMMPS
+are described in <A HREF = "Section_howto.html#howto_25">this Section</A>.
+</P>
+<P>The three possible types can be designated with an integer (0,1,2)
+or capital letter (N,C,D):
+</P>
+<UL><LI>0 or N = non-polarizable atom (not part of Drude model)
+<LI>1 or C = Drude core
+<LI>2 or D = Drude electron 
+</UL>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix should be invoked before any other commands that implement
+the Drude oscillator model, such as <A HREF = "fix_langevin_drude.html">fix
+langevin_drude</A>, <A HREF = "fix_drude_transform.html">fix
+drude/transform</A>, <A HREF = "compute_temp_drude.html">compute
+temp/drude</A>, <A HREF = "pair_thole.html">pair_style
+thole</A>.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_langevin_drude.html">fix langevin_drude</A>, <A HREF = "fix_drude_transform.html">fix
+drude/transform</A>, <A HREF = "compute_temp_drude.html">compute
+temp/drude</A>, <A HREF = "pair_thole.html">pair_style
+thole</A>
+</P>
+<P><B>Default:</B> None
+</P>
+</HTML>
diff --git a/doc/fix_drude_transform.html b/doc/fix_drude_transform.html
index c5cac524d1..f19e5df09c 100644
--- a/doc/fix_drude_transform.html
+++ b/doc/fix_drude_transform.html
@@ -1,335 +1,171 @@
+<HTML>
+<script type="text/javascript"
+  src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML">
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+  MathJax.Hub.Config({ TeX: { equationNumbers: {autoNumber: "AMS"} } });
+</script>
+
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-            
-  <div class="section" id="fix-drude-transform-direct-command">
-<span id="index-0"></span><h1>fix drude/transform/direct command<a class="headerlink" href="#fix-drude-transform-direct-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-drude-transform-inverse-command">
-<h1>fix drude/transform/inverse command<a class="headerlink" href="#fix-drude-transform-inverse-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID style keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>style = <em>drude/transform/direct</em> or <em>drude/transform/inverse</em></li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 3 all drude/transform/direct
-fix 1 all drude/transform/inverse
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Transform the coordinates of Drude oscillators from real to reduced
+
+
+<HR>
+
+<H3>fix drude/transform/direct command 
+</H3>
+<H3>fix drude/transform/inverse command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID style keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>style = <I>drude/transform/direct</I> or <I>drude/transform/inverse</I> 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 3 all drude/transform/direct
+fix 1 all drude/transform/inverse 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Transform the coordinates of Drude oscillators from real to reduced
 and back for thermalizing the Drude oscillators as described in
-<a class="reference internal" href="tutorial_drude.html#lamoureux"><span>(Lamoureux)</span></a> using a Nose-Hoover thermostat.  This fix is
-designed to be used with the <a class="reference internal" href="tutorial_drude.html"><em>thermalized Drude oscillator model</em></a>.  Polarizable models in LAMMPS are
-described in <a class="reference internal" href="Section_howto.html#howto-25"><span>this Section</span></a>.</p>
-<p>Drude oscillators are a pair of atoms representing a single
+<A HREF = "#Lamoureux">(Lamoureux)</A> using a Nose-Hoover thermostat.  This fix is
+designed to be used with the <A HREF = "tutorial_drude.html">thermalized Drude oscillator
+model</A>.  Polarizable models in LAMMPS are
+described in <A HREF = "Section_howto.html#howto_25">this Section</A>.
+</P>
+<P>Drude oscillators are a pair of atoms representing a single
 polarizable atom.  Ideally, the mass of Drude particles would vanish
 and their positions would be determined self-consistently by iterative
-minimization of the energy, the cores&#8217; positions being fixed.  It is
+minimization of the energy, the cores' positions being fixed.  It is
 however more efficient and it yields comparable results, if the Drude
 oscillators (the motion of the Drude particle relative to the core)
 are thermalized at a low temperature.  In that case, the Drude
-particles need a small mass.</p>
-<p>The thermostats act on the reduced degrees of freedom, which are
+particles need a small mass.
+</P>
+<P>The thermostats act on the reduced degrees of freedom, which are
 defined by the following equations.  Note that in these equations
 upper case denotes atomic or center of mass values and lower case
 denotes Drude particle or dipole values. Primes denote the transformed
-(reduced) values, while bare letters denote the original values.</p>
-<p>Masses: begin{equation} M&#8217; = M + m end{equation}
-begin{equation} m&#8217; = frac {M, m } {M&#8217;} end{equation}
-Positions: begin{equation} X&#8217; = frac {M, X + m, x} {M&#8217;}
-end{equation} begin{equation} x&#8217; = x - X end{equation}
-Velocities: begin{equation} V&#8217; = frac {M, V + m, v} {M&#8217;}
-end{equation} begin{equation} v&#8217; = v - V end{equation}
-Forces: begin{equation} F&#8217; = F + f end{equation}
-begin{equation} f&#8217; = frac { M, f - m, F} {M&#8217;}
-end{equation}</p>
-<p>This transform conserves the total kinetic energy
-begin{equation} frac 1 2 , (M, V^2+ m, v^2)
-= frac 1 2 , (M&#8217;, V&#8217;^2+ m&#8217;, v&#8217;^2) end{equation}
+(reduced) values, while bare letters denote the original values.
+</P>
+<P>Masses: \begin{equation} M' = M + m \end{equation}
+\begin{equation} m' = \frac {M\, m } {M'} \end{equation}
+Positions: \begin{equation} X' = \frac {M\, X + m\, x} {M'}
+\end{equation} \begin{equation} x' = x - X \end{equation}
+Velocities: \begin{equation} V' = \frac {M\, V + m\, v} {M'}
+\end{equation} \begin{equation} v' = v - V \end{equation}
+Forces: \begin{equation} F' = F + f \end{equation}
+\begin{equation} f' = \frac { M\, f - m\, F} {M'}
+\end{equation}
+</P>
+<P>This transform conserves the total kinetic energy
+\begin{equation} \frac 1 2 \, (M\, V^2\ + m\, v^2) 
+= \frac 1 2 \, (M'\, V'^2\ + m'\, v'^2) \end{equation}
 and the virial defined with absolute positions
-begin{equation} X, F + x, f = X&#8217;, F&#8217; + x&#8217;, f&#8217; end{equation}</p>
-<hr class="docutils" />
-<p>This fix requires each atom know whether it is a Drude particle or
-not.  You must therefore use the <a class="reference internal" href="fix_drude.html"><em>fix drude</em></a> command to
-specify the Drude status of each atom type.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">only the Drude core atoms need to be in the group
+\begin{equation} X\, F + x\, f = X'\, F' + x'\, f' \end{equation} 
+</P>
+<HR>
+
+<P>This fix requires each atom know whether it is a Drude particle or
+not.  You must therefore use the <A HREF = "fix_drude.html">fix drude</A> command to
+specify the Drude status of each atom type.
+</P>
+<P>IMPORTANT NOTE: only the Drude core atoms need to be in the group
 specified for this fix. A Drude electron will be transformed together
 with its cores even if it is not itself in the group.  It is safe to
 include Drude electrons or non-polarizable atoms in the group. The
-non-polarizable atoms will simply not be transformed.</p>
-</div>
-<hr class="docutils" />
-<p>This fix does NOT perform time integration. It only transform masses,
+non-polarizable atoms will simply not be transformed.
+</P>
+<HR>
+
+<P>This fix does NOT perform time integration. It only transform masses,
 coordinates, velocities and forces. Thus you must use separate time
-integration fixes, like <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> or <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> to actually update the velocities and positions of
+integration fixes, like <A HREF = "fix_nve.html">fix nve</A> or <A HREF = "fix_nh.html">fix
+npt</A> to actually update the velocities and positions of
 atoms.  In order to thermalize the reduced degrees of freedom at
 different temperatures, two Nose-Hoover thermostats must be defined,
-acting on two distinct groups.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The <em>fix drude/transform/direct</em> command must appear
-before any Nose-Hoover thermostating fixes.  The <em>fix
-drude/transform/inverse</em> command must appear after any Nose-Hoover
-thermostating fixes.</p>
-</div>
-<p>Example:</p>
-<div class="highlight-python"><div class="highlight"><pre>fix fDIRECT all drude/transform/direct
+acting on two distinct groups.
+</P>
+<P>IMPORTANT NOTE: The <I>fix drude/transform/direct</I> command must appear
+before any Nose-Hoover thermostating fixes.  The <I>fix
+drude/transform/inverse</I> command must appear after any Nose-Hoover
+thermostating fixes.
+</P>
+<P>Example:
+</P>
+<PRE>fix fDIRECT all drude/transform/direct
 fix fNVT gCORES nvt temp 300.0 300.0 100.0
 fix fNVT gDRUDES nvt temp 1.0 1.0 100.0
 fix fINVERSE all drude/transform/inverse
 compute TDRUDE all temp/drude
-thermo_style custom step cpu etotal ke pe ebond ecoul elong press vol temp c_TDRUDE[1] c_TDRUDE[2]
-</pre></div>
-</div>
-<p>In this example, <em>gCORES</em> is the group of the atom cores and <em>gDRUDES</em>
+thermo_style custom step cpu etotal ke pe ebond ecoul elong press vol temp c_TDRUDE[1] c_TDRUDE[2] 
+</PRE>
+<P>In this example, <I>gCORES</I> is the group of the atom cores and <I>gDRUDES</I>
 is the group of the Drude particles (electrons). The centers of mass
 of the Drude oscillators will be thermostated at 300.0 and the
 internal degrees of freedom will be thermostated at 1.0.  The
 temperatures of cores and Drude particles, in center-of-mass and
-relatice coordinates, are calculated using <a class="reference internal" href="compute_temp_drude.html"><em>compute temp/drude</em></a></p>
-<p>In addition, if you want to use a barostat to simulate a system at
-constant pressure, only one of the Nose-Hoover fixes must be <em>npt</em>,
-the other one should be <em>nvt</em>. You must add a <em>compute temp/com</em> and a
-<em>fix_modify</em> command so that the temperature of the <em>npt</em> fix be just
+relatice coordinates, are calculated using <A HREF = "compute_temp_drude.html">compute
+temp/drude</A>
+</P>
+<P>In addition, if you want to use a barostat to simulate a system at
+constant pressure, only one of the Nose-Hoover fixes must be <I>npt</I>,
+the other one should be <I>nvt</I>. You must add a <I>compute temp/com</I> and a
+<I>fix_modify</I> command so that the temperature of the <I>npt</I> fix be just
 that of its group but the pressure be the overall pressure
-<em>thermo_press</em>.</p>
-<p>Example:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute cTEMP_CORE gCORES temp/com
+<I>thermo_press</I>.
+</P>
+<P>Example:
+</P>
+<PRE>compute cTEMP_CORE gCORES temp/com
 fix fDIRECT all drude/transform/direct
 fix fNPT gCORES npt temp 298.0 298.0 100.0 iso 1.0 1.0 500.0
 fix_modify fNPT temp cTEMP_CORE press thermo_press
 fix fNVT gDRUDES nvt temp 5.0 5.0 100.0
-fix fINVERSE all drude/transform/inverse
-</pre></div>
-</div>
-<p>In this example, <em>gCORES</em> is the group of the atom cores and <em>gDRUDES</em>
+fix fINVERSE all drude/transform/inverse 
+</PRE>
+<P>In this example, <I>gCORES</I> is the group of the atom cores and <I>gDRUDES</I>
 is the group of the Drude particles. The centers of mass of the Drude
 oscillators will be thermostated at 298.0 and the internal degrees of
 freedom will be thermostated at 5.0. The whole system will be
-barostated at 1.0.</p>
-<p>In order to avoid the flying ice cube problem (irreversible transfer
+barostated at 1.0.
+</P>
+<P>In order to avoid the flying ice cube problem (irreversible transfer
 of linear momentum to the center of mass of the system), you may need
-to add a <em>fix momentum</em> command like such as</p>
-<div class="highlight-python"><div class="highlight"><pre>fix fMOMENTUM all momentum 100 linear 1 1 1
-</pre></div>
-</div>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_drude.html"><em>fix drude</em></a>,
-<a class="reference internal" href="fix_langevin_drude.html"><em>fix langevin/drude</em></a>,
-<a class="reference internal" href="compute_temp_drude.html"><em>compute temp/drude</em></a>,
-<a class="reference internal" href="pair_thole.html"><em>pair_style thole</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="lamoureux"><strong>(Lamoureux)</strong> Lamoureux and Roux, J Chem Phys, 119, 3025-3039 (2003).</p>
-</div>
-</div>
+to add a <I>fix momentum</I> command like such as
+</P>
+<PRE>fix fMOMENTUM all momentum 100 linear 1 1 1 
+</PRE>
+<HR>
 
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_drude.html">fix drude</A>,
+<A HREF = "fix_langevin_drude.html">fix langevin/drude</A>,
+<A HREF = "compute_temp_drude.html">compute temp/drude</A>,
+<A HREF = "pair_thole.html">pair_style thole</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
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-  
+<A NAME = "Lamoureux"></A>
 
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\ No newline at end of file
+<P><B>(Lamoureux)</B> Lamoureux and Roux, J Chem Phys, 119, 3025-3039 (2003).
+</P>
+</HTML>
diff --git a/doc/fix_dt_reset.html b/doc/fix_dt_reset.html
index c9b8194dfa..039327b172 100644
--- a/doc/fix_dt_reset.html
+++ b/doc/fix_dt_reset.html
@@ -1,274 +1,96 @@
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-            
-  <div class="section" id="fix-dt-reset-command">
-<span id="index-0"></span><h1>fix dt/reset command<a class="headerlink" href="#fix-dt-reset-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID dt/reset N Tmin Tmax Xmax keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>dt/reset = style name of this fix command</li>
-<li>N = recompute dt every N timesteps</li>
-<li>Tmin = minimum dt allowed which can be NULL (time units)</li>
-<li>Tmax = maximum dt allowed which can be NULL (time units)</li>
-<li>Xmax = maximum distance for an atom to move in one timestep (distance units)</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>units</em></li>
-</ul>
-<pre class="literal-block">
-<em>units</em> value = <em>lattice</em> or <em>box</em>
+
+
+<HR>
+
+<H3>fix dt/reset command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID dt/reset N Tmin Tmax Xmax keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>dt/reset = style name of this fix command
+<LI>N = recompute dt every N timesteps
+<LI>Tmin = minimum dt allowed which can be NULL (time units)
+<LI>Tmax = maximum dt allowed which can be NULL (time units)
+<LI>Xmax = maximum distance for an atom to move in one timestep (distance units)
+<LI>zero or more keyword/value pairs may be appended
+<LI>keyword = <I>units</I> 
+</UL>
+<PRE>  <I>units</I> value = <I>lattice</I> or <I>box</I>
     lattice = Xmax is defined in lattice units
-    box = Xmax is defined in simulation box units
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 5 all dt/reset 10 1.0e-5 0.01 0.1
-fix 5 all dt/reset 10 0.01 2.0 0.2 units box
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Reset the timestep size every N steps during a run, so that no atom
+    box = Xmax is defined in simulation box units 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 5 all dt/reset 10 1.0e-5 0.01 0.1
+fix 5 all dt/reset 10 0.01 2.0 0.2 units box 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Reset the timestep size every N steps during a run, so that no atom
 moves further than Xmax, based on current atom velocities and forces.
 This can be useful when starting from a configuration with overlapping
 atoms, where forces will be large.  Or it can be useful when running
 an impact simulation where one or more high-energy atoms collide with
-a solid, causing a damage cascade.</p>
-<p>This fix overrides the timestep size setting made by the
-<a class="reference internal" href="timestep.html"><em>timestep</em></a> command.  The new timestep size <em>dt</em> is
-computed in the following manner.</p>
-<p>For each atom, the timestep is computed that would cause it to
-displace <em>Xmax</em> on the next integration step, as a function of its
+a solid, causing a damage cascade.
+</P>
+<P>This fix overrides the timestep size setting made by the
+<A HREF = "timestep.html">timestep</A> command.  The new timestep size <I>dt</I> is
+computed in the following manner.
+</P>
+<P>For each atom, the timestep is computed that would cause it to
+displace <I>Xmax</I> on the next integration step, as a function of its
 current velocity and force.  Since performing this calculation exactly
 would require the solution to a quartic equation, a cheaper estimate
-is generated.  The estimate is conservative in that the atom&#8217;s
-displacement is guaranteed not to exceed <em>Xmax</em>, though it may be
-smaller.</p>
-<p>Given this putative timestep for each atom, the minimum timestep value
-across all atoms is computed.  Then the <em>Tmin</em> and <em>Tmax</em> bounds are
+is generated.  The estimate is conservative in that the atom's
+displacement is guaranteed not to exceed <I>Xmax</I>, though it may be
+smaller.
+</P>
+<P>Given this putative timestep for each atom, the minimum timestep value
+across all atoms is computed.  Then the <I>Tmin</I> and <I>Tmax</I> bounds are
 applied, if specified.  If one (or both) is specified as NULL, it is
-not applied.</p>
-<p>When the <a class="reference internal" href="run_style.html"><em>run style</em></a> is <em>respa</em>, this fix resets the
+not applied.
+</P>
+<P>When the <A HREF = "run_style.html">run style</A> is <I>respa</I>, this fix resets the
 outer loop (largest) timestep, which is the same timestep that the
-<a class="reference internal" href="timestep.html"><em>timestep</em></a> command sets.</p>
-<p>Note that the cumulative simulation time (in time units), which
+<A HREF = "timestep.html">timestep</A> command sets.
+</P>
+<P>Note that the cumulative simulation time (in time units), which
 accounts for changes in the timestep size as a simulation proceeds,
-can be accessed by the <a class="reference internal" href="thermo_style.html"><em>thermo_style time</em></a> keyword.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
-are relevant to this fix.</p>
-<p>This fix computes a global scalar which can be accessed by various
-<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar stores
-the last timestep on which the timestep was reset to a new value.</p>
-<p>The scalar value calculated by this fix is &#8220;intensive&#8221;.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="timestep.html"><em>timestep</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults is units = lattice.</p>
-</div>
-</div>
-
-
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\ No newline at end of file
+can be accessed by the <A HREF = "thermo_style.html">thermo_style time</A> keyword.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix.
+</P>
+<P>This fix computes a global scalar which can be accessed by various
+<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar stores
+the last timestep on which the timestep was reset to a new value.
+</P>
+<P>The scalar value calculated by this fix is "intensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "timestep.html">timestep</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults is units = lattice.
+</P>
+</HTML>
diff --git a/doc/fix_efield.html b/doc/fix_efield.html
index c89f9c011c..339e4db521 100644
--- a/doc/fix_efield.html
+++ b/doc/fix_efield.html
@@ -1,328 +1,170 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-efield-command">
-<span id="index-0"></span><h1>fix efield command<a class="headerlink" href="#fix-efield-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID efield ex ey ez keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>efield = style name of this fix command</li>
-<li>ex,ey,ez = E-field component values (electric field units)</li>
-<li>any of ex,ey,ez can be a variable (see below)</li>
-<li>zero or more keyword/value pairs may be appended to args</li>
-<li>keyword = <em>region</em> or <em>energy</em></li>
-</ul>
-<pre class="literal-block">
-<em>region</em> value = region-ID
+
+
+<HR>
+
+<H3>fix efield command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID efield ex ey ez keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>efield = style name of this fix command 
+
+<LI>ex,ey,ez = E-field component values (electric field units) 
+
+<LI>any of ex,ey,ez can be a variable (see below) 
+
+<LI>zero or more keyword/value pairs may be appended to args 
+
+<LI>keyword = <I>region</I> or <I>energy</I> 
+
+<PRE>  <I>region</I> value = region-ID
     region-ID = ID of region atoms must be in to have added force
-  <em>energy</em> value = v_name
-    v_name = variable with name that calculates the potential energy of each atom in the added E-field
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix kick external-field efield 1.0 0.0 0.0
-fix kick external-field efield 0.0 0.0 v_oscillate
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Add a force F = qE to each charged atom in the group due to an
+  <I>energy</I> value = v_name
+    v_name = variable with name that calculates the potential energy of each atom in the added E-field 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix kick external-field efield 1.0 0.0 0.0
+fix kick external-field efield 0.0 0.0 v_oscillate 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Add a force F = qE to each charged atom in the group due to an
 external electric field being applied to the system.  If the system
 contains point-dipoles, also add a torque on the dipoles due to the
-external electric field.</p>
-<p>For charges, any of the 3 quantities defining the E-field components
+external electric field.
+</P>
+<P>For charges, any of the 3 quantities defining the E-field components
 can be specified as an equal-style or atom-style
-<a class="reference internal" href="variable.html"><em>variable</em></a>, namely <em>ex</em>, <em>ey</em>, <em>ez</em>.  If the value is a
+<A HREF = "variable.html">variable</A>, namely <I>ex</I>, <I>ey</I>, <I>ez</I>.  If the value is a
 variable, it should be specified as v_name, where name is the variable
 name.  In this case, the variable will be evaluated each timestep, and
-its value used to determine the E-field component.</p>
-<p>For point-dipoles, equal-style variables can be used, but atom-style
+its value used to determine the E-field component.
+</P>
+<P>For point-dipoles, equal-style variables can be used, but atom-style
 variables are not currently supported, since they imply a spatial
 gradient in the electric field which means additional terms with
 gradients of the field are required for the force and torque on
-dipoles.</p>
-<p>Equal-style variables can specify formulas with various mathematical
-functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
+dipoles.
+</P>
+<P>Equal-style variables can specify formulas with various mathematical
+functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
 keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent E-field.</p>
-<p>Atom-style variables can specify the same formulas as equal-style
+time.  Thus it is easy to specify a time-dependent E-field.
+</P>
+<P>Atom-style variables can specify the same formulas as equal-style
 variables but can also include per-atom values, such as atom
 coordinates.  Thus it is easy to specify a spatially-dependent E-field
-with optional time-dependence as well.</p>
-<p>If the <em>region</em> keyword is used, the atom must also be in the
-specified geometric <a class="reference internal" href="region.html"><em>region</em></a> in order to have force added
-to it.</p>
-<hr class="docutils" />
-<p>Adding a force or torque to atoms implies a change in their potential
-energy as they move or rotate due to the applied E-field.</p>
-<p>For dynamics via the &#8220;run&#8221; command, this energy can be optionally
-added to the system&#8217;s potential energy for thermodynamic output (see
-below).  For energy minimization via the &#8220;minimize&#8221; command, this
-energy must be added to the system&#8217;s potential energy to formulate a
-self-consistent minimization problem (see below).</p>
-<p>The <em>energy</em> keyword is not allowed if the added field is a constant
+with optional time-dependence as well.
+</P>
+<P>If the <I>region</I> keyword is used, the atom must also be in the
+specified geometric <A HREF = "region.html">region</A> in order to have force added
+to it.
+</P>
+<HR>
+
+<P>Adding a force or torque to atoms implies a change in their potential
+energy as they move or rotate due to the applied E-field.
+</P>
+<P>For dynamics via the "run" command, this energy can be optionally
+added to the system's potential energy for thermodynamic output (see
+below).  For energy minimization via the "minimize" command, this
+energy must be added to the system's potential energy to formulate a
+self-consistent minimization problem (see below).
+</P>
+<P>The <I>energy</I> keyword is not allowed if the added field is a constant
 vector (ex,ey,ez), with all components defined as numeric constants
 and not as variables.  This is because LAMMPS can compute the energy
 for each charged particle directly as E = -x dot qE = -q (x*ex + y*ey
 + z*ez), so that -Grad(E) = F.  Similarly for point-dipole particles
 the energy can be computed as E = -mu dot E = -(mux*ex + muy*ey +
-muz*ez).</p>
-<p>The <em>energy</em> keyword is optional if the added force is defined with
+muz*ez).
+</P>
+<P>The <I>energy</I> keyword is optional if the added force is defined with
 one or more variables, and if you are performing dynamics via the
-<a class="reference internal" href="run.html"><em>run</em></a> command.  If the keyword is not used, LAMMPS will set
-the energy to 0.0, which is typically fine for dynamics.</p>
-<p>The <em>energy</em> keyword is required if the added force is defined with
+<A HREF = "run.html">run</A> command.  If the keyword is not used, LAMMPS will set
+the energy to 0.0, which is typically fine for dynamics.
+</P>
+<P>The <I>energy</I> keyword is required if the added force is defined with
 one or more variables, and you are performing energy minimization via
-the &#8220;minimize&#8221; command for charged particles.  It is not required for
+the "minimize" command for charged particles.  It is not required for
 point-dipoles, but a warning is issued since the minimizer in LAMMPS
 does not rotate dipoles, so you should not expect to be able to
-minimize the orientation of dipoles in an applied electric field.</p>
-<p>The <em>energy</em> keyword specifies the name of an atom-style
-<a class="reference internal" href="variable.html"><em>variable</em></a> which is used to compute the energy of each
-atom as function of its position.  Like variables used for <em>ex</em>, <em>ey</em>,
-<em>ez</em>, the energy variable is specified as v_name, where name is the
-variable name.</p>
-<p>Note that when the <em>energy</em> keyword is used during an energy
+minimize the orientation of dipoles in an applied electric field.
+</P>
+<P>The <I>energy</I> keyword specifies the name of an atom-style
+<A HREF = "variable.html">variable</A> which is used to compute the energy of each
+atom as function of its position.  Like variables used for <I>ex</I>, <I>ey</I>,
+<I>ez</I>, the energy variable is specified as v_name, where name is the
+variable name.
+</P>
+<P>Note that when the <I>energy</I> keyword is used during an energy
 minimization, you must insure that the formula defined for the
-atom-style <a class="reference internal" href="variable.html"><em>variable</em></a> is consistent with the force
+atom-style <A HREF = "variable.html">variable</A> is consistent with the force
 variable formulas, i.e. that -Grad(E) = F.  For example, if the force
 due to the electric field were a spring-like F = kx, then the energy
-formula should be E = -0.5kx^2.  If you don&#8217;t do this correctly, the
-minimization will not converge properly.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
-fix to add the potential &#8220;energy&#8221; inferred by the added force due to
-the electric field to the system&#8217;s potential energy as part of
-<a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.  This is a fictitious
-quantity but is needed so that the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command
+formula should be E = -0.5kx^2.  If you don't do this correctly, the
+minimization will not converge properly.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+fix to add the potential "energy" inferred by the added force due to
+the electric field to the system's potential energy as part of
+<A HREF = "thermo_style.html">thermodynamic output</A>.  This is a fictitious
+quantity but is needed so that the <A HREF = "minimize.html">minimize</A> command
 can include the forces added by this fix in a consistent manner.
 I.e. there is a decrease in potential energy when atoms move in the
-direction of the added force due to the electric field.</p>
-<p>This fix computes a global scalar and a global 3-vector of forces,
-which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the potential
+direction of the added force due to the electric field.
+</P>
+<P>This fix computes a global scalar and a global 3-vector of forces,
+which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  The scalar is the potential
 energy discussed above.  The vector is the total force added to the
 group of atoms.  The scalar and vector values calculated by this fix
-are &#8220;extensive&#8221;.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
-<p>The forces due to this fix are imposed during an energy minimization,
-invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.  You should not
+are "extensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.
+</P>
+<P>The forces due to this fix are imposed during an energy minimization,
+invoked by the <A HREF = "minimize.html">minimize</A> command.  You should not
 specify force components with a variable that has time-dependence for
 use with a minimizer, since the minimizer increments the timestep as
-the iteration count during the minimization.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you want the fictitious potential energy associated
+the iteration count during the minimization.
+</P>
+<P>IMPORTANT NOTE: If you want the fictitious potential energy associated
 with the added forces to be included in the total potential energy of
 the system (the quantity being minimized), you MUST enable the
-<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option for this fix.</p>
-</div>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the MISC package.  It is only enabled if LAMMPS
-was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_addforce.html"><em>fix addforce</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
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-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
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-        };
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\ No newline at end of file
+<A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option for this fix.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the MISC package.  It is only enabled if LAMMPS
+was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_addforce.html">fix addforce</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_enforce2d.html b/doc/fix_enforce2d.html
index bbbd2809ba..87b0546b43 100644
--- a/doc/fix_enforce2d.html
+++ b/doc/fix_enforce2d.html
@@ -1,249 +1,74 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
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-            
-  <div class="section" id="fix-enforce2d-command">
-<span id="index-0"></span><h1>fix enforce2d command<a class="headerlink" href="#fix-enforce2d-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-enforce2d-cuda-command">
-<h1>fix enforce2d/cuda command<a class="headerlink" href="#fix-enforce2d-cuda-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID enforce2d
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>enforce2d = style name of this fix command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 5 all enforce2d
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Zero out the z-dimension velocity and force on each atom in the group.
+
+
+<HR>
+
+<H3>fix enforce2d command 
+</H3>
+<H3>fix enforce2d/cuda command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID enforce2d 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>enforce2d = style name of this fix command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 5 all enforce2d 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Zero out the z-dimension velocity and force on each atom in the group.
 This is useful when running a 2d simulation to insure that atoms do
-not move from their initial z coordinate.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em> suffix are functionally the same as the
+not move from their initial z coordinate.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I> suffix are functionally the same as the
 corresponding style without the suffix.  They have been optimized to
 run faster, depending on your available hardware, as discussed in
-<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.  The
+<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.  The
 accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.</p>
-<p>These accelerated styles are part of the USER-CUDA package.  They are
-only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+results, except for round-off and precision issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA package.  They are
+only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
-<p>The forces due to this fix are imposed during an energy minimization,
-invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-<p><strong>Related commands:</strong> none</p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+</P>
+<P>The forces due to this fix are imposed during an energy minimization,
+invoked by the <A HREF = "minimize.html">minimize</A> command.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_evaporate.html b/doc/fix_evaporate.html
index 027b461c8e..5918faffc4 100644
--- a/doc/fix_evaporate.html
+++ b/doc/fix_evaporate.html
@@ -1,279 +1,109 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-evaporate-command">
-<span id="index-0"></span><h1>fix evaporate command<a class="headerlink" href="#fix-evaporate-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID evaporate N M region-ID seed
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>evaporate = style name of this fix command</li>
-<li>N = delete atoms every this many timesteps</li>
-<li>M = number of atoms to delete each time</li>
-<li>region-ID = ID of region within which to perform deletions</li>
-<li>seed = random number seed to use for choosing atoms to delete</li>
-<li>zero or more keyword/value pairs may be appended</li>
-</ul>
-<pre class="literal-block">
-keyword = <em>molecule</em>
-  <em>molecule</em> value = <em>no</em> or <em>yes</em>
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 solvent evaporate 1000 10 surface 49892
-fix 1 solvent evaporate 1000 10 surface 38277 molecule yes
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Remove M atoms from the simulation every N steps.  This can be used,
+
+
+<HR>
+
+<H3>fix evaporate command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID evaporate N M region-ID seed 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>evaporate = style name of this fix command 
+
+<LI>N = delete atoms every this many timesteps 
+
+<LI>M = number of atoms to delete each time 
+
+<LI>region-ID = ID of region within which to perform deletions 
+
+<LI>seed = random number seed to use for choosing atoms to delete 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<PRE>keyword = <I>molecule</I>
+  <I>molecule</I> value = <I>no</I> or <I>yes</I> 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 solvent evaporate 1000 10 surface 49892
+fix 1 solvent evaporate 1000 10 surface 38277 molecule yes 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Remove M atoms from the simulation every N steps.  This can be used,
 for example, to model evaporation of solvent particles or moleclues
 (i.e. drying) of a system.  Every N steps, the number of atoms in the
 fix group and within the specifed region are counted.  M of these are
 chosen at random and deleted.  If there are less than M eligible
-particles, then all of them are deleted.</p>
-<p>If the setting for the <em>molecule</em> keyword is <em>no</em>, then only single
+particles, then all of them are deleted.
+</P>
+<P>If the setting for the <I>molecule</I> keyword is <I>no</I>, then only single
 atoms are deleted.  In this case, you should insure you do not delete
 only a portion of a molecule (only some of its atoms), or LAMMPS will
 soon generate an error when it tries to find those atoms.  LAMMPS will
 warn you if any of the atoms eligible for deletion have a non-zero
-molecule ID, but does not check for this at the time of deletion.</p>
-<p>If the setting for the <em>molecule</em> keyword is <em>yes</em>, then when an atom
+molecule ID, but does not check for this at the time of deletion.
+</P>
+<P>If the setting for the <I>molecule</I> keyword is <I>yes</I>, then when an atom
 is chosen for deletion, the entire molecule it is part of is deleted.
 The count of deleted atoms is incremented by the number of atoms in
-the molecule, which may make it exceed <em>M</em>.  If the molecule ID of the
+the molecule, which may make it exceed <I>M</I>.  If the molecule ID of the
 chosen atom is 0, then it is assumed to not be part of a molecule, and
-just the single atom is deleted.</p>
-<p>As an example, if you wish to delete 10 water molecules every <em>N</em>
-steps, you should set <em>M</em> to 30.  If only the water&#8217;s oxygen atoms
+just the single atom is deleted.
+</P>
+<P>As an example, if you wish to delete 10 water molecules every <I>N</I>
+steps, you should set <I>M</I> to 30.  If only the water's oxygen atoms
 were in the fix group, then two hydrogen atoms would be deleted when
 an oxygen atom is selected for deletion, whether the hydrogens are
-inside the evaporation region or not.</p>
-<p>Note that neighbor lists are re-built on timesteps that atoms are
+inside the evaporation region or not.
+</P>
+<P>Note that neighbor lists are re-built on timesteps that atoms are
 removed.  Thus you should not remove atoms too frequently or you will
-incur overhead due to the cost of building neighbor lists.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you are monitoring the temperature of a system
+incur overhead due to the cost of building neighbor lists.
+</P>
+<P>IMPORTANT NOTE: If you are monitoring the temperature of a system
 where the atom count is changing due to evaporation, you typically
-should use the <a class="reference internal" href="compute_modify.html"><em>compute_modify dynamic yes</em></a>
-command for the temperature compute you are using.</p>
-</div>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
-are relevant to this fix.</p>
-<p>This fix computes a global scalar, which can be accessed by various
-<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
+should use the <A HREF = "compute_modify.html">compute_modify dynamic yes</A>
+command for the temperature compute you are using.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix.
+</P>
+<P>This fix computes a global scalar, which can be accessed by various
+<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
 cummulative number of deleted atoms.  The scalar value calculated by
-this fix is &#8220;intensive&#8221;.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the MISC package.  It is only enabled if LAMMPS
-was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are molecule = no.</p>
-</div>
-</div>
-
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-          </div>
-          <footer>
-  
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-            VERSION:'15 May 2015 version',
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\ No newline at end of file
+this fix is "intensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the MISC package.  It is only enabled if LAMMPS
+was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_deposit.html">fix deposit</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are molecule = no.
+</P>
+</HTML>
diff --git a/doc/fix_external.html b/doc/fix_external.html
index afdcf9d3ea..717bc456e4 100644
--- a/doc/fix_external.html
+++ b/doc/fix_external.html
@@ -1,322 +1,163 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
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-            
-  <div class="section" id="fix-external-command">
-<span id="index-0"></span><h1>fix external command<a class="headerlink" href="#fix-external-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID external mode args
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>external = style name of this fix command</li>
-<li>mode = <em>pf/callback</em> or <em>pf/array</em></li>
-</ul>
-<pre class="literal-block">
-<em>pf/callback</em> args = Ncall Napply
+
+
+<HR>
+
+<H3>fix external command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID external mode args 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>external = style name of this fix command 
+
+<LI>mode = <I>pf/callback</I> or <I>pf/array</I> 
+
+<PRE>  <I>pf/callback</I> args = Ncall Napply
     Ncall = make callback every Ncall steps
     Napply = apply callback forces every Napply steps
-  <em>pf/array</em> args = Napply
-    Napply = apply array forces every Napply steps
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all external pf/callback 1 1
+  <I>pf/array</I> args = Napply
+    Napply = apply array forces every Napply steps 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all external pf/callback 1 1
 fix 1 all external pf/callback 100 1
-fix 1 all external pf/array 10
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This fix allows external programs that are running LAMMPS through its
-<a class="reference internal" href="Section_howto.html#howto-19"><span>library interface</span></a> to modify certain
+fix 1 all external pf/array 10 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This fix allows external programs that are running LAMMPS through its
+<A HREF = "Section_howto.html#howto_19">library interface</A> to modify certain
 LAMMPS properties on specific timesteps, similar to the way other
-fixes do.  The external driver can be a <a class="reference internal" href="Section_howto.html#howto-19"><span>C/C++ or Fortran program</span></a> or a <a class="reference internal" href="Section_python.html"><em>Python script</em></a>.</p>
-<hr class="docutils" />
-<p>If mode is <em>pf/callback</em> then the fix will make a callback every
-<em>Ncall</em> timesteps or minimization iterations to the external program.
+fixes do.  The external driver can be a <A HREF = "Section_howto.html#howto_19">C/C++ or Fortran
+program</A> or a <A HREF = "Section_python.html">Python
+script</A>.
+</P>
+<HR>
+
+<P>If mode is <I>pf/callback</I> then the fix will make a callback every
+<I>Ncall</I> timesteps or minimization iterations to the external program.
 The external program computes forces on atoms by setting values in an
 array owned by the fix.  The fix then adds these forces to each atom
-in the group, once every <em>Napply</em> steps, similar to the way the <a class="reference internal" href="fix_addforce.html"><em>fix addforce</em></a> command works.  Note that if <em>Ncall</em> &gt;
-<em>Napply</em>, the force values produced by one callback will persist, and
-be used multiple times to update atom forces.</p>
-<p>The callback function &#8220;foo&#8221; is invoked by the fix as:</p>
-<div class="highlight-python"><div class="highlight"><pre>foo(void *ptr, bigint timestep, int nlocal, int *ids, double **x, double **fexternal);
-</pre></div>
-</div>
-<p>The arguments are as follows:</p>
-<ul class="simple">
-<li>ptr = pointer provided by and simply passed back to external driver</li>
-<li>timestep = current LAMMPS timestep</li>
-<li>nlocal = # of atoms on this processor</li>
-<li>ids = list of atom IDs on this processor</li>
-<li>x = coordinates of atoms on this processor</li>
-<li>fexternal = forces to add to atoms on this processor</li>
-</ul>
-<p>Note that timestep is a &#8220;bigint&#8221; which is defined in src/lmptype.h,
-typically as a 64-bit integer.</p>
-<p>Fexternal are the forces returned by the driver program.</p>
-<p>The fix has a set_callback() method which the external driver can call
+in the group, once every <I>Napply</I> steps, similar to the way the <A HREF = "fix_addforce.html">fix
+addforce</A> command works.  Note that if <I>Ncall</I> >
+<I>Napply</I>, the force values produced by one callback will persist, and
+be used multiple times to update atom forces.
+</P>
+<P>The callback function "foo" is invoked by the fix as:
+</P>
+<PRE>foo(void *ptr, bigint timestep, int nlocal, int *ids, double **x, double **fexternal); 
+</PRE>
+<P>The arguments are as follows:
+</P>
+<UL><LI>ptr = pointer provided by and simply passed back to external driver
+<LI>timestep = current LAMMPS timestep
+<LI>nlocal = # of atoms on this processor
+<LI>ids = list of atom IDs on this processor
+<LI>x = coordinates of atoms on this processor
+<LI>fexternal = forces to add to atoms on this processor 
+</UL>
+<P>Note that timestep is a "bigint" which is defined in src/lmptype.h,
+typically as a 64-bit integer.
+</P>
+<P>Fexternal are the forces returned by the driver program.
+</P>
+<P>The fix has a set_callback() method which the external driver can call
 to pass a pointer to its foo() function.  See the
 couple/lammps_quest/lmpqst.cpp file in the LAMMPS distribution for an
 example of how this is done.  This sample application performs
 classical MD using quantum forces computed by a density functional
-code <a class="reference external" href="http://dft.sandia.gov/Quest">Quest</a>.</p>
-<hr class="docutils" />
-<p>If mode is <em>pf/array</em> then the fix simply stores force values in an
+code <A HREF = "http://dft.sandia.gov/Quest">Quest</A>.
+</P>
+
+
+<HR>
+
+<P>If mode is <I>pf/array</I> then the fix simply stores force values in an
 array.  The fix adds these forces to each atom in the group, once
-every <em>Napply</em> steps, similar to the way the <a class="reference internal" href="fix_addforce.html"><em>fix addforce</em></a> command works.</p>
-<p>The name of the public force array provided by the FixExternal
-class is</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">double</span> <span class="o">**</span><span class="n">fexternal</span><span class="p">;</span>
-</pre></div>
-</div>
-<p>It is allocated by the FixExternal class as an (N,3) array where N is
+every <I>Napply</I> steps, similar to the way the <A HREF = "fix_addforce.html">fix
+addforce</A> command works.
+</P>
+<P>The name of the public force array provided by the FixExternal
+class is
+</P>
+<PRE>double **fexternal; 
+</PRE>
+<P>It is allocated by the FixExternal class as an (N,3) array where N is
 the number of atoms owned by a processor.  The 3 corresponds to the
-fx, fy, fz components of force.</p>
-<p>It is up to the external program to set the values in this array to
+fx, fy, fz components of force.
+</P>
+<P>It is up to the external program to set the values in this array to
 the desired quantities, as often as desired.  For example, the driver
 program might perform an MD run in stages of 1000 timesteps each.  In
-between calls to the LAMMPS <a class="reference internal" href="run.html"><em>run</em></a> command, it could retrieve
+between calls to the LAMMPS <A HREF = "run.html">run</A> command, it could retrieve
 atom coordinates from LAMMPS, compute forces, set values in fexternal,
-etc.</p>
-<hr class="docutils" />
-<p>To use this fix during energy minimization, the energy corresponding
+etc.
+</P>
+<HR>
+
+<P>To use this fix during energy minimization, the energy corresponding
 to the added forces must also be set so as to be consistent with the
-added forces.  Otherwise the minimization will not converge correctly.</p>
-<p>This can be done from the external driver by calling this public
-method of the FixExternal class:</p>
-<div class="highlight-python"><div class="highlight"><pre>void set_energy(double eng);
-</pre></div>
-</div>
-<p>where eng is the potential energy.  Eng is an extensive quantity,
+added forces.  Otherwise the minimization will not converge correctly.
+</P>
+<P>This can be done from the external driver by calling this public
+method of the FixExternal class:
+</P>
+<PRE>void set_energy(double eng); 
+</PRE>
+<P>where eng is the potential energy.  Eng is an extensive quantity,
 meaning it should be the sum over per-atom energies of all affected
-atoms.  It should also be provided in <a class="reference internal" href="units.html"><em>energy units</em></a>
+atoms.  It should also be provided in <A HREF = "units.html">energy units</A>
 consistent with the simulation.  See the details below for how to
-insure this energy setting is used appropriately in a minimization.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
-fix to add the potential &#8220;energy&#8221; set by the external driver to the
-system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.  This is a fictitious quantity but is
-needed so that the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command can include the
+insure this energy setting is used appropriately in a minimization.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+fix to add the potential "energy" set by the external driver to the
+system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
+output</A>.  This is a fictitious quantity but is
+needed so that the <A HREF = "minimize.html">minimize</A> command can include the
 forces added by this fix in a consistent manner.  I.e. there is a
 decrease in potential energy when atoms move in the direction of the
-added force.</p>
-<p>This fix computes a global scalar which can be accessed by various
-<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
+added force.
+</P>
+<P>This fix computes a global scalar which can be accessed by various
+<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
 potential energy discussed above.  The scalar stored by this fix
-is &#8220;extensive&#8221;.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
-<p>The forces due to this fix are imposed during an energy minimization,
-invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you want the fictitious potential energy associated
+is "extensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.
+</P>
+<P>The forces due to this fix are imposed during an energy minimization,
+invoked by the <A HREF = "minimize.html">minimize</A> command. 
+</P>
+<P>IMPORTANT NOTE: If you want the fictitious potential energy associated
 with the added forces to be included in the total potential energy of
 the system (the quantity being minimized), you MUST enable the
-<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option for this fix.</p>
-</div>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-<p><strong>Related commands:</strong> none</p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
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+<A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option for this fix.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_freeze.html b/doc/fix_freeze.html
index 19100caf1b..ec829e4102 100644
--- a/doc/fix_freeze.html
+++ b/doc/fix_freeze.html
@@ -1,263 +1,93 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-freeze-command">
-<span id="index-0"></span><h1>fix freeze command<a class="headerlink" href="#fix-freeze-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-freeze-cuda-command">
-<h1>fix freeze/cuda command<a class="headerlink" href="#fix-freeze-cuda-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID freeze
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>freeze = style name of this fix command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 2 bottom freeze
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Zero out the force and torque on a granular particle.  This is useful
+
+
+<HR>
+
+<H3>fix freeze command 
+</H3>
+<H3>fix freeze/cuda command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID freeze 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>freeze = style name of this fix command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 2 bottom freeze 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Zero out the force and torque on a granular particle.  This is useful
 for preventing certain particles from moving in a simulation.  The
-<a class="reference internal" href="pair_gran.html"><em>granular pair styles</em></a> also detect if this fix has been
+<A HREF = "pair_gran.html">granular pair styles</A> also detect if this fix has been
 defined and compute interactions between frozen and non-frozen
 particles appropriately, as if the frozen particle has infinite mass.
 A similar functionality for normal (point) particles can be obtained
-using <a class="reference internal" href="fix_setforce.html"><em>fix setforce</em></a>.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em> suffix are functionally the same as the
+using <A HREF = "fix_setforce.html">fix setforce</A>.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I> suffix are functionally the same as the
 corresponding style without the suffix.  They have been optimized to
 run faster, depending on your available hardware, as discussed in
-<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.  The
+<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.  The
 accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.</p>
-<p>These accelerated styles are part of the USER-CUDA package.  They are
-only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
-are relevant to this fix.</p>
-<p>This fix computes a global 3-vector of forces, which can be accessed
-by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  This is the
+results, except for round-off and precision issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA package.  They are
+only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix.
+</P>
+<P>This fix computes a global 3-vector of forces, which can be accessed
+by various <A HREF = "Section_howto.html#howto_15">output commands</A>.  This is the
 total force on the group of atoms before the forces on individual
 atoms are changed by the fix.  The vector values calculated by this
-fix are &#8220;extensive&#8221;.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the GRANULAR package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>There can only be a single freeze fix defined.  This is because other
-the <a class="reference internal" href="pair_gran.html"><em>granular pair styles</em></a> treat frozen particles
+fix are "extensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the GRANULAR package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>There can only be a single freeze fix defined.  This is because other
+the <A HREF = "pair_gran.html">granular pair styles</A> treat frozen particles
 differently and need to be able to reference a single group to which
-this fix is applied.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a>, <a class="reference internal" href="fix_setforce.html"><em>fix setforce</em></a></p>
-<p><strong>Default:</strong> none</p>
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\ No newline at end of file
+this fix is applied.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "atom_style.html">atom_style sphere</A>, <A HREF = "fix_setforce.html">fix setforce</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_gcmc.html b/doc/fix_gcmc.html
index dec2534783..576e6d6b43 100644
--- a/doc/fix_gcmc.html
+++ b/doc/fix_gcmc.html
@@ -1,490 +1,354 @@
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-            
-  <div class="section" id="fix-gcmc-command">
-<span id="index-0"></span><h1>fix gcmc command<a class="headerlink" href="#fix-gcmc-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID gcmc N X M type seed T mu displace keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>gcmc = style name of this fix command</li>
-<li>N = invoke this fix every N steps</li>
-<li>X = average number of GCMC exchanges to attempt every N steps</li>
-<li>M = average number of MC moves to attempt every N steps</li>
-<li>type = atom type to assign to inserted atoms (offset for molecule insertion)</li>
-<li>seed = random # seed (positive integer)</li>
-<li>T = temperature of the ideal gas reservoir (temperature units)</li>
-<li>mu = chemical potential of the ideal gas reservoir (energy units)</li>
-<li>translate = maximum Monte Carlo translation distance (length units)</li>
-<li>zero or more keyword/value pairs may be appended to args</li>
-</ul>
-<pre class="literal-block">
-keyword = <em>mol</em>, <em>region</em>, <em>maxangle</em>, <em>pressure</em>, <em>fugacity_coeff</em>, <em>full_energy</em>, <em>charge</em>, <em>group</em>, <em>grouptype</em>, or <em>intra_energy</em>
-  <em>mol</em> value = template-ID
-    template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><em>molecule</em></a> command
-  <em>shake</em> value = fix-ID
-    fix-ID = ID of <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command
-  <em>region</em> value = region-ID
-    region-ID = ID of region where MC moves are allowed
-  <em>maxangle</em> value = maximum molecular rotation angle (degrees)
-  <em>pressure</em> value = pressure of the gas reservoir (pressure units)
-  <em>fugacity_coeff</em> value = fugacity coefficient of the gas reservoir (unitless)
-  <em>full_energy</em> = compute the entire system energy when performing MC moves
-  <em>charge</em> value = charge of inserted atoms (charge units)
-  <em>group</em> value = group-ID
+
+
+<HR>
+
+<H3>fix gcmc command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID gcmc N X M type seed T mu displace keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>gcmc = style name of this fix command 
+
+<LI>N = invoke this fix every N steps 
+
+<LI>X = average number of GCMC exchanges to attempt every N steps 
+
+<LI>M = average number of MC moves to attempt every N steps 
+
+<LI>type = atom type to assign to inserted atoms (offset for molecule insertion) 
+
+<LI>seed = random # seed (positive integer) 
+
+<LI>T = temperature of the ideal gas reservoir (temperature units) 
+
+<LI>mu = chemical potential of the ideal gas reservoir (energy units) 
+
+<LI>translate = maximum Monte Carlo translation distance (length units) 
+
+<LI>zero or more keyword/value pairs may be appended to args 
+
+<PRE>keyword = <I>mol</I>, <I>region</I>, <I>maxangle</I>, <I>pressure</I>, <I>fugacity_coeff</I>, <I>full_energy</I>, <I>charge</I>, <I>group</I>, <I>grouptype</I>, or <I>intra_energy</I>
+  <I>mol</I> value = template-ID
+    template-ID = ID of molecule template specified in a separate <A HREF = "molecule.html">molecule</A> command
+  <I>shake</I> value = fix-ID
+    fix-ID = ID of <A HREF = "fix_shake.html">fix shake</A> command
+  <I>region</I> value = region-ID
+    region-ID = ID of region where MC moves are allowed 
+  <I>maxangle</I> value = maximum molecular rotation angle (degrees) 
+  <I>pressure</I> value = pressure of the gas reservoir (pressure units)
+  <I>fugacity_coeff</I> value = fugacity coefficient of the gas reservoir (unitless) 
+  <I>full_energy</I> = compute the entire system energy when performing MC moves
+  <I>charge</I> value = charge of inserted atoms (charge units)
+  <I>group</I> value = group-ID
     group-ID = group-ID for inserted atoms (string)
-  <em>grouptype</em> values = type group-ID
+  <I>grouptype</I> values = type group-ID 
     type = atom type (int)
     group-ID = group-ID for inserted atoms (string)
-  <em>intra_energy</em> value = intramolecular energy (energy units)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 2 gas gcmc 10 1000 1000 2 29494 298.0 -0.5 0.01
+  <I>intra_energy</I> value = intramolecular energy (energy units)  
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 2 gas gcmc 10 1000 1000 2 29494 298.0 -0.5 0.01
 fix 3 water gcmc 10 100 100 0 3456543 3.0 -2.5 0.1 mol my_one_water maxangle 180 full_energy
-fix 4 my_gas gcmc 1 10 10 1 123456543 300.0 -12.5 1.0 region disk
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This fix performs grand canonical Monte Carlo (GCMC) exchanges of
+fix 4 my_gas gcmc 1 10 10 1 123456543 300.0 -12.5 1.0 region disk 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This fix performs grand canonical Monte Carlo (GCMC) exchanges of
 atoms or molecules of the given type with an imaginary ideal gas reservoir at
 the specified T and chemical potential (mu) as discussed in
-<a class="reference internal" href="fix_ti_spring.html#frenkel"><span>(Frenkel)</span></a>. If used with the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command,
+<A HREF = "#Frenkel">(Frenkel)</A>. If used with the <A HREF = "fix_nh.html">fix nvt</A> command,
 simulations in the grand canonical ensemble (muVT, constant chemical
 potential, constant volume, and constant temperature) can be
 performed.  Specific uses include computing isotherms in microporous
-materials, or computing vapor-liquid coexistence curves.</p>
-<p>Every N timesteps the fix attempts a number of GCMC exchanges (insertions
+materials, or computing vapor-liquid coexistence curves.
+</P>
+<P>Every N timesteps the fix attempts a number of GCMC exchanges (insertions
 or deletions) of gas atoms or molecules of
 the given type between the simulation cell and the imaginary
 reservoir. It also attempts a number of Monte Carlo
 moves (translations and molecule rotations) of gas of the given type
-within the simulation cell or region.  The average number of
+within the simulation cell or region.  The average number of 
 attempted GCMC exchanges is X. The average number of attempted MC moves is M.
 M should typically be chosen to be
 approximately equal to the expected number of gas atoms or molecules
-of the given type within the simulation cell or region,
+of the given type within the simulation cell or region, 
 which will result in roughly one
-MC translation per atom or molecule per MC cycle.</p>
-<p>For MC moves of molecular gasses, rotations and translations are each
+MC translation per atom or molecule per MC cycle.
+</P>
+<P>For MC moves of molecular gasses, rotations and translations are each
 attempted with 50% probability. For MC moves of atomic gasses,
 translations are attempted 100% of the time. For MC exchanges of
 either molecular or atomic gasses, deletions and insertions are each
-attempted with 50% probability.</p>
-<p>All inserted particles are always assigned to two groups: the default group
-&#8220;all&#8221; and the group specified in the fix gcmc command (which can also
-be &#8220;all&#8221;). In addition, particles are also added to any groups specified
-by the <em>group</em> and <em>grouptype</em> keywords.
+attempted with 50% probability.
+</P>
+<P>All inserted particles are always assigned to two groups: the default group
+"all" and the group specified in the fix gcmc command (which can also
+be "all"). In addition, particles are also added to any groups specified
+by the <I>group</I> and <I>grouptype</I> keywords.
 If inserted particles are individual atoms, they are
 assigned the specified atom type.  If they are molecules, the type of
 each atom in the inserted molecule is specified in the file read by
-the <a class="reference internal" href="molecule.html"><em>molecule</em></a> command, and those values are added to
-the specified atom type.  E.g. if <em>type</em> = 2, and the file specifies
+the <A HREF = "molecule.html">molecule</A> command, and those values are added to
+the specified atom type.  E.g. if <I>type</I> = 2, and the file specifies
 atom types 1,2,3, then the inserted molecule will have atom types
-3,4,5.</p>
-<p>This fix cannot be used to perform MC insertions of gas atoms or
+3,4,5.
+</P>
+<P>This fix cannot be used to perform MC insertions of gas atoms or
 molecules other than the exchanged type, but MC deletions,
 translations, and rotations can be performed on any atom/molecule in
 the fix group.  All atoms in the simulation cell can be moved using
 regular time integration translations, e.g. via
-<code class="xref doc docutils literal"><span class="pre">fix_nvt</span></code>, resulting in a hybrid GCMC+MD simulation. A
+<A HREF = "fix_nvt.html">fix_nvt</A>, resulting in a hybrid GCMC+MD simulation. A
 smaller-than-usual timestep size may be needed when running such a
 hybrid simulation, especially if the inserted molecules are not well
-equilibrated.</p>
-<p>This command may optionally use the <em>region</em> keyword to define an
-exchange and move volume.  The specified region must have been
-previously defined with a <a class="reference internal" href="region.html"><em>region</em></a> command.  It must be
-defined with side = <em>in</em>.  Insertion attempts occur only within the
-specified region. For non-rectangular regions, random trial
+equilibrated.
+</P>
+<P>This command may optionally use the <I>region</I> keyword to define an 
+exchange and move volume.  The specified region must have been 
+previously defined with a <A HREF = "region.html">region</A> command.  It must be 
+defined with side = <I>in</I>.  Insertion attempts occur only within the 
+specified region. For non-rectangular regions, random trial 
 points are generated within the rectangular bounding box until a point is found
 that lies inside the region. If no valid point is generated after 1000 trials,
 no insertion is performed, but it is counted as an attempted insertion.
-Move and deletion attempt candidates are selected
+Move and deletion attempt candidates are selected 
 from gas atoms or molecules within the region. If there are no candidates,
 no move or deletion is performed, but it is counted as an attempt move
-or deletion. If an attempted move places the atom or molecule center-of-mass outside
-the specified region, a new attempted move is generated. This process is repeated
-until the atom or molecule center-of-mass is inside the specified region.</p>
-<p>If used with <code class="xref doc docutils literal"><span class="pre">fix_nvt</span></code>, the temperature of the imaginary
+or deletion. If an attempted move places the atom or molecule center-of-mass outside 
+the specified region, a new attempted move is generated. This process is repeated 
+until the atom or molecule center-of-mass is inside the specified region.  
+</P>
+<P>If used with <A HREF = "fix_nvt.html">fix_nvt</A>, the temperature of the imaginary
 reservoir, T, should be set to be equivalent to the target temperature
-used in <code class="xref doc docutils literal"><span class="pre">fix_nvt</span></code>. Otherwise, the imaginary reservoir
-will not be in thermal equilibrium with the simulation cell.</p>
-<p>Note that neighbor lists are re-built every timestep that this fix is
+used in <A HREF = "fix_nvt.html">fix_nvt</A>. Otherwise, the imaginary reservoir
+will not be in thermal equilibrium with the simulation cell.
+</P>
+<P>Note that neighbor lists are re-built every timestep that this fix is
 invoked, so you should not set N to be too small.  However, periodic
 rebuilds are necessary in order to avoid dangerous rebuilds and missed
 interactions. Specifically, avoid performing so many MC translations
 per timestep that atoms can move beyond the neighbor list skin
-distance. See the <a class="reference internal" href="neighbor.html"><em>neighbor</em></a> command for details.</p>
-<p>When an atom or molecule is to be inserted, its
+distance. See the <A HREF = "neighbor.html">neighbor</A> command for details.
+</P>
+<P>When an atom or molecule is to be inserted, its 
 coordinates are chosen at a random position within the current
 simulation cell or region, and new atom velocities are randomly chosen from
 the specified temperature distribution given by T.  Relative
 coordinates for atoms in a molecule are taken from the template
-molecule provided by the user, with the origin of the relative
+molecule provided by the user, with the origin of the relative 
 coordinates coinciding with the chosen insertion point. This means
 that if the origin of the template molecule coordinate system
 lies far from the center of the template molecule,
-the inserted molecule will lie far from the insertion point.
+the inserted molecule will lie far from the insertion point. 
 A random initial rotation is used in
-the case of molecule insertions.</p>
-<p>Individual atoms are inserted, unless the <em>mol</em> keyword is used.  It
-specifies a <em>template-ID</em> previously defined using the
-<a class="reference internal" href="molecule.html"><em>molecule</em></a> command, which reads a file that defines the
+the case of molecule insertions. 
+</P>
+<P>Individual atoms are inserted, unless the <I>mol</I> keyword is used.  It
+specifies a <I>template-ID</I> previously defined using the
+<A HREF = "molecule.html">molecule</A> command, which reads a file that defines the
 molecule.  The coordinates, atom types, charges, etc, as well as any
 bond/angle/etc and special neighbor information for the molecule can
-be specified in the molecule file.  See the <a class="reference internal" href="molecule.html"><em>molecule</em></a>
+be specified in the molecule file.  See the <A HREF = "molecule.html">molecule</A>
 command for details.  The only settings required to be in this file
-are the coordinates and types of atoms in the molecule.</p>
-<p>When not using the <em>mol</em> keyword, you should ensure you do not delete
+are the coordinates and types of atoms in the molecule.
+</P>
+<P>When not using the <I>mol</I> keyword, you should ensure you do not delete
 atoms that are bonded to other atoms, or LAMMPS will
 soon generate an error when it tries to find bonded neighbors.  LAMMPS will
 warn you if any of the atoms eligible for deletion have a non-zero
-molecule ID, but does not check for this at the time of deletion.</p>
-<p>If you wish to insert molecules via the <em>mol</em> keyword, that will have
-their bonds or angles constrained via SHAKE, use the <em>shake</em> keyword,
-specifying as its value the ID of a separate <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command which also appears in your input script.</p>
-<p>Optionally, users may specify the maximum rotation angle for
-molecular rotations using the <em>maxangle</em> keyword and specifying
+molecule ID, but does not check for this at the time of deletion.
+</P>
+<P>If you wish to insert molecules via the <I>mol</I> keyword, that will have
+their bonds or angles constrained via SHAKE, use the <I>shake</I> keyword,
+specifying as its value the ID of a separate <A HREF = "fix_shake.html">fix
+shake</A> command which also appears in your input script.
+</P>
+<P>Optionally, users may specify the maximum rotation angle for 
+molecular rotations using the <I>maxangle</I> keyword and specifying
 the angle in degrees. Rotations are performed by generating a random
 point on the unit sphere and a random rotation angle on the
 range [0,maxangle). The molecule is then rotated by that angle about an
-axis passing through the molecule center of mass. The axis is parallel
+axis passing through the molecule center of mass. The axis is parallel 
 to the unit vector defined by the point on the unit sphere. The
 same procedure is used for randomly rotating molecules when they
 are inserted, except that the rotation axis passes through whatever
-origin is used for the molecule template, and the maximum angle is
-360 degrees.</p>
-<p>Note that fix GCMC does not use configurational bias
-MC or any other kind of sampling of intramolecular degrees of freedom.
-Inserted molecules can have different orientations, but they will all
-have the same intramolecular configuration,
-which was specified in the molecule command input.</p>
-<p>For atomic gasses, inserted atoms have the specified atom type, but
-deleted atoms are any atoms that have been inserted or that belong
-to the user-specified fix group. For molecular gasses, exchanged
-molecules use the same atom types as in the template molecule
+origin is used for the molecule template, and the maximum angle is 
+360 degrees.
+</P>
+<P>Note that fix GCMC does not use configurational bias 
+MC or any other kind of sampling of intramolecular degrees of freedom. 
+Inserted molecules can have different orientations, but they will all 
+have the same intramolecular configuration, 
+which was specified in the molecule command input. 
+</P>
+<P>For atomic gasses, inserted atoms have the specified atom type, but
+deleted atoms are any atoms that have been inserted or that belong 
+to the user-specified fix group. For molecular gasses, exchanged 
+molecules use the same atom types as in the template molecule 
 supplied by the user.  In both cases, exchanged
-atoms/molecules are assigned to two groups: the default group &#8220;all&#8221;
-and the group specified in the fix gcmc command (which can also be
-&#8220;all&#8221;).</p>
-<p>The gas reservoir pressure can be specified using the <em>pressure</em>
-keyword, in which case the user-specified chemical potential is
-ignored. For non-ideal gas reservoirs, the user may also specify the
-fugacity coefficient using the <em>fugacity_coeff</em> keyword.</p>
-<p>The <em>full_energy</em> option means that fix GCMC will compute the total
+atoms/molecules are assigned to two groups: the default group "all"
+and the group specified in the fix gcmc command (which can also be 
+"all"). 
+</P>
+<P>The gas reservoir pressure can be specified using the <I>pressure</I> 
+keyword, in which case the user-specified chemical potential is 
+ignored. For non-ideal gas reservoirs, the user may also specify the 
+fugacity coefficient using the <I>fugacity_coeff</I> keyword.
+</P>
+<P>The <I>full_energy</I> option means that fix GCMC will compute the total
 potential energy of the entire simulated system. The total system
 energy before and after the proposed GCMC move is then used in the
-Metropolis criterion to determine whether or not to accept the
+Metropolis criterion to determine whether or not to accept the 
 proposed GCMC move. By default, this option is off, in which case
 only partial energies are computed to determine the difference in
-energy that would be caused by the proposed GCMC move.</p>
-<p>The <em>full_energy</em> option is needed for systems with complicated
-potential energy calculations, including the following:</p>
-<ul class="simple">
-<li>long-range electrostatics (kspace)</li>
-<li>many-body pair styles</li>
-<li>hybrid pair styles</li>
-<li>eam pair styles</li>
-<li>triclinic systems</li>
-<li>need to include potential energy contributions from other fixes</li>
-</ul>
-<p>In these cases, LAMMPS will automatically apply the <em>full_energy</em>
-keyword and issue a warning message.</p>
-<p>When the <em>mol</em> keyword is used, the <em>full_energy</em> option also includes
-the intramolecular energy of inserted and deleted molecules. If this
-is not desired, the <em>intra_energy</em> keyword can be used to define an
+energy that would be caused by the proposed GCMC move.
+</P>
+<P>The <I>full_energy</I> option is needed for systems with complicated
+potential energy calculations, including the following:
+</P>
+<UL><LI>  long-range electrostatics (kspace)
+<LI>  many-body pair styles
+<LI>  hybrid pair styles
+<LI>  eam pair styles
+<LI>  triclinic systems
+<LI>  need to include potential energy contributions from other fixes 
+</UL>
+<P>In these cases, LAMMPS will automatically apply the <I>full_energy</I>
+keyword and issue a warning message.
+</P>
+<P>When the <I>mol</I> keyword is used, the <I>full_energy</I> option also includes 
+the intramolecular energy of inserted and deleted molecules. If this 
+is not desired, the <I>intra_energy</I> keyword can be used to define an
 amount of energy that is subtracted from the final energy when a molecule
 is inserted, and added to the initial energy when a molecule is
 deleted. For molecules that have a non-zero intramolecular energy, this
-will ensure roughly the same behavior whether or not the <em>full_energy</em>
-option is used.</p>
-<p>Some fixes have an associated potential energy. Examples of such fixes
-include: <a class="reference internal" href="fix_efield.html"><em>efield</em></a>, <a class="reference internal" href="fix_gravity.html"><em>gravity</em></a>,
-<a class="reference internal" href="fix_addforce.html"><em>addforce</em></a>, <a class="reference internal" href="fix_langevin.html"><em>langevin</em></a>,
-<a class="reference internal" href="fix_restrain.html"><em>restrain</em></a>, <a class="reference internal" href="fix_temp_berendsen.html"><em>temp/berendsen</em></a>,
-<a class="reference internal" href="fix_temp_rescale.html"><em>temp/rescale</em></a>, and <a class="reference internal" href="fix_wall.html"><em>wall fixes</em></a>.
-For that energy to be included in the total potential energy of the
+will ensure roughly the same behavior whether or not the <I>full_energy</I>
+option is used.
+</P>
+<P>Some fixes have an associated potential energy. Examples of such fixes
+include: <A HREF = "fix_efield.html">efield</A>, <A HREF = "fix_gravity.html">gravity</A>, 
+<A HREF = "fix_addforce.html">addforce</A>, <A HREF = "fix_langevin.html">langevin</A>, 
+<A HREF = "fix_restrain.html">restrain</A>, <A HREF = "fix_temp_berendsen.html">temp/berendsen</A>, 
+<A HREF = "fix_temp_rescale.html">temp/rescale</A>, and <A HREF = "fix_wall.html">wall fixes</A>. 
+For that energy to be included in the total potential energy of the 
 system (the quantity used when performing GCMC moves),
-you MUST enable the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option for
-that fix.  The doc pages for individual <a class="reference internal" href="fix.html"><em>fix</em></a> commands
-specify if this should be done.</p>
-<p>Use the <em>charge</em> option to insert atoms with a user-specified point
-charge. Note that doing so will cause the system to become non-neutral.
-LAMMPS issues a warning when using long-range electrostatics (kspace)
-with non-neutral systems. See the
-<a class="reference internal" href="compute_group_group.html"><em>compute_group_group</em></a> documentation for more
-details about simulating non-neutral systems with kspace on.</p>
-<p>Use of this fix typically will cause the number of atoms to fluctuate,
+you MUST enable the <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option for
+that fix.  The doc pages for individual <A HREF = "fix.html">fix</A> commands
+specify if this should be done.
+</P>
+<P>Use the <I>charge</I> option to insert atoms with a user-specified point 
+charge. Note that doing so will cause the system to become non-neutral. 
+LAMMPS issues a warning when using long-range electrostatics (kspace) 
+with non-neutral systems. See the 
+<A HREF = "compute_group_group.html">compute_group_group</A> documentation for more 
+details about simulating non-neutral systems with kspace on.
+</P>
+<P>Use of this fix typically will cause the number of atoms to fluctuate,
 therefore, you will want to use the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command to insure that the
+<A HREF = "compute_modify.html">compute_modify</A> command to insure that the
 current number of atoms is used as a normalizing factor each time
-temperature is computed.  Here is the necessary command:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute_modify thermo_temp dynamic yes
-</pre></div>
-</div>
-<p>If LJ units are used, note that a value of 0.18292026 is used by this
-fix as the reduced value for Planck&#8217;s constant.  This value was
+temperature is computed.  Here is the necessary command:
+</P>
+<PRE>compute_modify thermo_temp dynamic yes 
+</PRE>
+<P>If LJ units are used, note that a value of 0.18292026 is used by this
+fix as the reduced value for Planck's constant.  This value was
 derived from LJ parameters for argon, where h* = h/sqrt(sigma^2 *
 epsilon * mass), sigma = 3.429 angstroms, epsilon/k = 121.85 K, and
-mass = 39.948 amu.</p>
-<p>The <em>group</em> keyword assigns all inserted atoms to the <a class="reference internal" href="group.html"><em>group</em></a>
-of the group-ID value. The <em>grouptype</em> keyword assigns all
-inserted atoms of the specified type to the <a class="reference internal" href="group.html"><em>group</em></a>
-of the group-ID value.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>This fix writes the state of the fix to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  This includes information about the random
+mass = 39.948 amu.
+</P>
+<P>The <I>group</I> keyword assigns all inserted atoms to the <A HREF = "group.html">group</A> 
+of the group-ID value. The <I>grouptype</I> keyword assigns all 
+inserted atoms of the specified type to the <A HREF = "group.html">group</A> 
+of the group-ID value.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>This fix writes the state of the fix to <A HREF = "restart.html">binary restart
+files</A>.  This includes information about the random
 number generator seed, the next timestep for MC exchanges, etc.  See
-the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for info on how to
+the <A HREF = "read_restart.html">read_restart</A> command for info on how to
 re-specify a fix in an input script that reads a restart file, so that
-the operation of the fix continues in an uninterrupted fashion.</p>
-<p>None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options are relevant to this
-fix.</p>
-<p>This fix computes a global vector of length 8, which can be accessed
-by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The vector
-values are the following global cumulative quantities:</p>
-<ul class="simple">
-<li>1 = translation attempts</li>
-<li>2 = translation successes</li>
-<li>3 = insertion attempts</li>
-<li>4 = insertion successes</li>
-<li>5 = deletion attempts</li>
-<li>6 = deletion successes</li>
-<li>7 = rotation attempts</li>
-<li>8 = rotation successes</li>
-</ul>
-<p>The vector values calculated by this fix are &#8220;extensive&#8221;.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the MC package.  It is only enabled if LAMMPS was
-built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>Do not set &#8220;neigh_modify once yes&#8221; or else this fix will never be
-called.  Reneighboring is required.</p>
-<p>Can be run in parallel, but aspects of the GCMC part will not scale
-well in parallel. Only usable for 3D simulations.</p>
-<p>Note that very lengthy simulations involving insertions/deletions of
+the operation of the fix continues in an uninterrupted fashion.
+</P>
+<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
+fix.
+</P>
+<P>This fix computes a global vector of length 8, which can be accessed
+by various <A HREF = "Section_howto.html#howto_15">output commands</A>.  The vector
+values are the following global cumulative quantities:
+</P>
+<UL><LI>1 = translation attempts
+<LI>2 = translation successes
+<LI>3 = insertion attempts
+<LI>4 = insertion successes 
+<LI>5 = deletion attempts
+<LI>6 = deletion successes
+<LI>7 = rotation attempts
+<LI>8 = rotation successes 
+</UL>
+<P>The vector values calculated by this fix are "extensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the MC package.  It is only enabled if LAMMPS was
+built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>Do not set "neigh_modify once yes" or else this fix will never be
+called.  Reneighboring is required.
+</P>
+<P>Can be run in parallel, but aspects of the GCMC part will not scale 
+well in parallel. Only usable for 3D simulations.
+</P>
+<P>Note that very lengthy simulations involving insertions/deletions of
 billions of gas molecules may run out of atom or molecule IDs and
-trigger an error, so it is better to run multiple shorter-duration
+trigger an error, so it is better to run multiple shorter-duration 
 simulations. Likewise, very large molecules have not been tested
-and may turn out to be problematic.</p>
-<p>Use of multiple fix gcmc commands in the same input script can be
-problematic if using a template molecule. The issue is that the
+and may turn out to be problematic.
+</P>
+<P>Use of multiple fix gcmc commands in the same input script can be 
+problematic if using a template molecule. The issue is that the 
 user-referenced template molecule in the second fix gcmc command
 may no longer exist since it might have been deleted by the first
 fix gcmc command. An existing template molecule will need to be
-referenced by the user for each subsequent fix gcmc command.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_atom_swap.html"><em>fix_atom_swap</em></a>,
-<code class="xref doc docutils literal"><span class="pre">fix_nvt</span></code>, <a class="reference internal" href="neighbor.html"><em>neighbor</em></a>,
-<a class="reference internal" href="fix_deposit.html"><em>fix_deposit</em></a>, <a class="reference internal" href="fix_evaporate.html"><em>fix_evaporate</em></a>,
-<a class="reference internal" href="delete_atoms.html"><em>delete_atoms</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are mol = no, maxangle = 10, full_energy = no,
+referenced by the user for each subsequent fix gcmc command.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_atom_swap.html">fix_atom_swap</A>,
+<A HREF = "fix_nvt.html">fix_nvt</A>, <A HREF = "neighbor.html">neighbor</A>, 
+<A HREF = "fix_deposit.html">fix_deposit</A>, <A HREF = "fix_evaporate.html">fix_evaporate</A>,
+<A HREF = "delete_atoms.html">delete_atoms</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are mol = no, maxangle = 10, full_energy = no,
 except for the situations where full_energy is required, as
-listed above.</p>
-<hr class="docutils" />
-<p id="frenkel"><strong>(Frenkel)</strong> Frenkel and Smit, Understanding Molecular Simulation,
-Academic Press, London, 2002.</p>
-</div>
-</div>
+listed above.
+</P>
+<HR>
 
+<A NAME = "Frenkel"></A>
 
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-          </div>
-          <footer>
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-        var DOCUMENTATION_OPTIONS = {
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-            COLLAPSE_INDEX:false,
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+<P><B>(Frenkel)</B> Frenkel and Smit, Understanding Molecular Simulation, 
+Academic Press, London, 2002.
+</P>
+</HTML>
diff --git a/doc/fix_gld.html b/doc/fix_gld.html
index e3ad451b58..840a47265b 100644
--- a/doc/fix_gld.html
+++ b/doc/fix_gld.html
@@ -1,323 +1,171 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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-            
-  <div class="section" id="fix-gld-command">
-<span id="index-0"></span><h1>fix gld command<a class="headerlink" href="#fix-gld-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID gld Tstart Tstop N_k seed series c_1 tau_1 ... c_N_k tau_N_k keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>gld = style name of this fix command</li>
-<li>Tstart,Tstop = desired temperature at start/end of run (temperature units)</li>
-<li>N_k = number of terms in the Prony series representation of the memory kernel</li>
-<li>seed = random number seed to use for white noise (positive integer)</li>
-<li>series = <em>pprony</em> is presently the only available option</li>
-<li>c_k = the weight of the kth term in the Prony series (mass per time units)</li>
-<li>tau_k = the time constant of the kth term in the Prony series (time units)</li>
-<li>zero or more keyword/value pairs may be appended</li>
-</ul>
-<pre class="literal-block">
-keyword = <em>frozen</em> or <em>zero</em>
-  <em>frozen</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = initialize extended variables using values drawn from equilibrium distribution at Tstart
-    <em>yes</em> = initialize extended variables to zero (i.e., from equilibrium distribution at zero temperature)
-  <em>zero</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = do not set total random force to zero
-    <em>yes</em> = set total random force to zero
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all gld 1.0 1.0 2 82885 pprony 0.5 1.0 1.0 2.0 frozen yes zero yes
-fix 3 rouse gld 7.355 7.355 4 48823 pprony 107.1 0.02415 186.0 0.04294 428.6 0.09661 1714 0.38643
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Applies Generalized Langevin Dynamics to a group of atoms, as
-described in <a class="reference internal" href="#baczewski"><span>(Baczewski)</span></a>.  This is intended to model the
+
+
+<HR>
+
+<H3>fix gld command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID gld Tstart Tstop N_k seed series c_1 tau_1 ... c_N_k tau_N_k keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>gld = style name of this fix command 
+
+<LI>Tstart,Tstop = desired temperature at start/end of run (temperature units) 
+
+<LI>N_k = number of terms in the Prony series representation of the memory kernel 
+
+<LI>seed = random number seed to use for white noise (positive integer) 
+
+<LI>series = <I>pprony</I> is presently the only available option 
+
+<LI>c_k = the weight of the kth term in the Prony series (mass per time units) 
+
+<LI>tau_k = the time constant of the kth term in the Prony series (time units) 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<PRE>keyword = <I>frozen</I> or <I>zero</I>
+  <I>frozen</I> value = <I>no</I> or <I>yes</I>
+    <I>no</I> = initialize extended variables using values drawn from equilibrium distribution at Tstart
+    <I>yes</I> = initialize extended variables to zero (i.e., from equilibrium distribution at zero temperature)
+  <I>zero</I> value = <I>no</I> or <I>yes</I>
+    <I>no</I> = do not set total random force to zero
+    <I>yes</I> = set total random force to zero 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all gld 1.0 1.0 2 82885 pprony 0.5 1.0 1.0 2.0 frozen yes zero yes
+fix 3 rouse gld 7.355 7.355 4 48823 pprony 107.1 0.02415 186.0 0.04294 428.6 0.09661 1714 0.38643 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Applies Generalized Langevin Dynamics to a group of atoms, as
+described in <A HREF = "#Baczewski">(Baczewski)</A>.  This is intended to model the
 effect of an implicit solvent with a temporally non-local dissipative
 force and a colored Gaussian random force, consistent with the
 Fluctuation-Dissipation Theorem.  The functional form of the memory
 kernel associated with the temporally non-local force is constrained
-to be a Prony series.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">While this fix bears many similarities to <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>, it has one significant
-difference. Namely, <a class="reference internal" href=""><em>fix gld</em></a> performs time integration,
-whereas <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> does NOT. To this end, the
-specification of another fix to perform time integration, such as <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, is NOT necessary.</p>
-</div>
-<p>With this fix active, the force on the <a href="#id1"><span class="problematic" id="id2">*</span></a>j*th atom is given as</p>
-<img alt="_images/fix_gld1.jpg" class="align-center" src="_images/fix_gld1.jpg" />
-<p>Here, the first term is representative of all conservative (pairwise,
+to be a Prony series.
+</P>
+<P>IMPORTANT NOTE: While this fix bears many similarities to <A HREF = "fix_langevin.html">fix
+langevin</A>, it has one significant
+difference. Namely, <A HREF = "fix_gld.html">fix gld</A> performs time integration,
+whereas <A HREF = "fix_langevin.html">fix langevin</A> does NOT. To this end, the
+specification of another fix to perform time integration, such as <A HREF = "fix_nve.html">fix
+nve</A>, is NOT necessary.
+</P>
+<P>With this fix active, the force on the <I>j</I>th atom is given as
+</P>
+<CENTER><IMG SRC = "Eqs/fix_gld1.jpg">
+</CENTER>
+<P>Here, the first term is representative of all conservative (pairwise,
 bonded, etc) forces external to this fix, the second is the temporally
 non-local dissipative force given as a Prony series, and the third is
-the colored Gaussian random force.</p>
-<p>The Prony series form of the memory kernel is chosen to enable an
+the colored Gaussian random force.
+</P>
+<P>The Prony series form of the memory kernel is chosen to enable an
 extended variable formalism, with a number of exemplary mathematical
-features discussed in <a class="reference internal" href="#baczewski"><span>(Baczewski)</span></a>. In particular, 3N_k
+features discussed in <A HREF = "#Baczewski">(Baczewski)</A>. In particular, 3N_k
 extended variables are added to each atom, which effect the action of
 the memory kernel without having to explicitly evaluate the integral
 over time in the second term of the force. This also has the benefit
 of requiring the generation of uncorrelated random forces, rather than
-correlated random forces as specified in the third term of the force.</p>
-<p>Presently, the Prony series coefficients are limited to being greater
+correlated random forces as specified in the third term of the force.
+</P>
+<P>Presently, the Prony series coefficients are limited to being greater
 than or equal to zero, and the time constants are limited to being
 greater than zero. To this end, the value of series MUST be set to
-<em>pprony</em>, for now. Future updates will allow for negative coefficients
+<I>pprony</I>, for now. Future updates will allow for negative coefficients
 and other representations of the memory kernel. It is with these
-updates in mind that the series option was included.</p>
-<p>The units of the Prony series coefficients are chosen to be mass per
+updates in mind that the series option was included.
+</P>
+<P>The units of the Prony series coefficients are chosen to be mass per
 time to ensure that the numerical integration scheme stably approaches
 the Newtonian and Langevin limits. Details of these limits, and the
 associated numerical concerns are discussed in
-<a class="reference internal" href="#baczewski"><span>(Baczewski)</span></a>.</p>
-<p>The desired temperature at each timestep is ramped from <em>Tstart</em> to
-<em>Tstop</em> over the course of the next run.</p>
-<p>The random # <em>seed</em> must be a positive integer. A Marsaglia random
+<A HREF = "#Baczewski">(Baczewski)</A>.
+</P>
+<P>The desired temperature at each timestep is ramped from <I>Tstart</I> to
+<I>Tstop</I> over the course of the next run.
+</P>
+<P>The random # <I>seed</I> must be a positive integer. A Marsaglia random
 number generator is used. Each processor uses the input seed to
 generate its own unique seed and its own stream of random
 numbers. Thus the dynamics of the system will not be identical on two
-runs on different numbers of processors.</p>
-<hr class="docutils" />
-<p>The keyword/value option pairs are used in the following ways.</p>
-<p>The keyword <em>frozen</em> can be used to specify how the extended variables
+runs on different numbers of processors.
+</P>
+<HR>
+
+<P>The keyword/value option pairs are used in the following ways.
+</P>
+<P>The keyword <I>frozen</I> can be used to specify how the extended variables
 associated with the GLD memory kernel are initialized. Specifying no
 (the default), the initial values are drawn at random from an
-equilibrium distribution at <em>Tstart</em>, consistent with the
+equilibrium distribution at <I>Tstart</I>, consistent with the
 Fluctuation-Dissipation Theorem. Specifying yes, initializes the
-extended variables to zero.</p>
-<p>The keyword <em>zero</em> can be used to eliminate drift due to the
+extended variables to zero.
+</P>
+<P>The keyword <I>zero</I> can be used to eliminate drift due to the
 thermostat. Because the random forces on different atoms are
 independent, they do not sum exactly to zero. As a result, this fix
 applies a small random force to the entire system, and the
 center-of-mass of the system undergoes a slow random walk. If the
-keyword <em>zero</em> is set to <em>yes</em>, the total random force is set exactly
+keyword <I>zero</I> is set to <I>yes</I>, the total random force is set exactly
 to zero by subtracting off an equal part of it from each atom in the
 group. As a result, the center-of-mass of a system with zero initial
-momentum will not drift over time.</p>
-<hr class="docutils" />
-<p><strong>Restart, run start/stop, minimize info:</strong></p>
-<p>The instantaneous values of the extended variables are written to
-<a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Because the state of the random
+momentum will not drift over time.
+</P>
+<HR>
+
+<P><B>Restart, run start/stop, minimize info:</B>
+</P>
+<P>The instantaneous values of the extended variables are written to
+<A HREF = "restart.html">binary restart files</A>.  Because the state of the random
 number generator is not saved in restart files, this means you cannot
-do &#8220;exact&#8221; restarts with this fix, where the simulation continues on
+do "exact" restarts with this fix, where the simulation continues on
 the same as if no restart had taken place. However, in a statistical
-sense, a restarted simulation should produce the same behavior.</p>
-<p>None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options are relevant to this
+sense, a restarted simulation should produce the same behavior.
+</P>
+<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
 fix.  No global or per-atom quantities are stored by this fix for
-access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.</p>
-<p>This fix can ramp its target temperature over multiple runs, using the
-<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
-<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
-<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the MISC package.  It is only enabled if LAMMPS
-was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>, <a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a>,
-<a class="reference internal" href="pair_dpd.html"><em>pair_style dpd/tstat</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are frozen = no, zero = no.</p>
-<hr class="docutils" />
-<p id="baczewski"><strong>(Baczewski)</strong> A.D. Baczewski and S.D. Bond, J. Chem. Phys. 139, 044107 (2013).</p>
-</div>
-</div>
+access by various <A HREF = "Section_howto.html#howto_15">output commands</A>.  
+</P>
+<P>This fix can ramp its target temperature over multiple runs, using the
+<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
+<A HREF = "run.html">run</A> command for details of how to do this.
+</P>
+<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the MISC package.  It is only enabled if LAMMPS
+was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_langevin.html">fix langevin</A>, <A HREF = "fix_viscous.html">fix viscous</A>,
+<A HREF = "pair_dpd.html">pair_style dpd/tstat</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are frozen = no, zero = no.
+</P>
+<HR>
 
+<A NAME = "Baczewski"></A>
 
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\ No newline at end of file
+<P><B>(Baczewski)</B> A.D. Baczewski and S.D. Bond, J. Chem. Phys. 139, 044107 (2013).
+</P>
+</HTML>
diff --git a/doc/fix_gle.html b/doc/fix_gle.html
index 3f678ca764..ec749d513b 100644
--- a/doc/fix_gle.html
+++ b/doc/fix_gle.html
@@ -1,321 +1,170 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-gle-command">
-<span id="index-0"></span><h1>fix gle command<a class="headerlink" href="#fix-gle-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID id-group gle Ns Tstart Tstop seed Amatrix [noneq Cmatrix] [every stride]
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>gle = style name of this fix command</li>
-<li>Ns = number of additional fictitious momenta</li>
-<li>Tstart, Tstop = temperature ramp during the run</li>
-<li>Amatrix = file to read the drift matrix A from</li>
-<li>seed = random number seed to use for generating noise (positive integer)</li>
-<li>zero or more keyword/value pairs may be appended</li>
-</ul>
-<dl class="docutils">
-<dt>keyword = <em>noneq</em> and/or <em>every</em></dt>
-<dd><p class="first"><em>noneq</em> Cmatrix  = file to read the non-equilibrium covariance matrix from
-<em>every</em> stride   = apply the GLE once every time steps. Reduces the accuracy</p>
-<blockquote class="last">
-<div>of the integration of the GLE, but has <em>no effect</em> on the accuracy of equilibrium
-sampling. It might change sampling properties when used together with <em>noneq</em>.</div></blockquote>
-</dd>
-</dl>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<p>fix 3 boundary gle 6 300 300 31415 smart.A
-fix 1 all gle 6 300 300 31415 qt-300k.A noneq qt-300k.C</p>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Apply a Generalized Langevin Equation (GLE) thermostat as described
-in <a class="reference internal" href="#ceriotti"><span>(Ceriotti)</span></a>. The formalism allows one to obtain a number
-of different effects ranging from efficient sampling of all
-vibrational modes in the system to inexpensive (approximate)
-modelling of nuclear quantum effects. Contrary to
-<a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>, this fix performs both
-thermostatting and evolution of the Hamiltonian equations of motion, so it
-should not be used together with <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> &#8211; at least not
-on the same atom groups.</p>
-<p>Each degree of freedom in the thermostatted group is supplemented
+
+
+<HR>
+
+<H3>fix gle command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID id-group gle Ns Tstart Tstop seed Amatrix [noneq Cmatrix] [every stride] 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>gle = style name of this fix command 
+
+<LI>Ns = number of additional fictitious momenta 
+
+<LI>Tstart, Tstop = temperature ramp during the run 
+
+<LI>Amatrix = file to read the drift matrix A from 
+
+<LI>seed = random number seed to use for generating noise (positive integer) 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+keyword = <I>noneq</I> and/or <I>every</I>
+  <I>noneq</I> Cmatrix  = file to read the non-equilibrium covariance matrix from 
+  <I>every</I> stride   = apply the GLE once every time steps. Reduces the accuracy
+      of the integration of the GLE, but has *no effect* on the accuracy of equilibrium
+      sampling. It might change sampling properties when used together with <I>noneq</I>.
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<P>fix 3 boundary gle 6 300 300 31415 smart.A
+fix 1 all gle 6 300 300 31415 qt-300k.A noneq qt-300k.C
+</P>
+<P><B>Description:</B>
+</P>
+<P>Apply a Generalized Langevin Equation (GLE) thermostat as described
+in <A HREF = "#Ceriotti">(Ceriotti)</A>. The formalism allows one to obtain a number
+of different effects ranging from efficient sampling of all 
+vibrational modes in the system to inexpensive (approximate) 
+modelling of nuclear quantum effects. Contrary to 
+<A HREF = "fix_langevin.html">fix langevin</A>, this fix performs both 
+thermostatting and evolution of the Hamiltonian equations of motion, so it 
+should not be used together with <A HREF = "fix_nve.html">fix nve</A> -- at least not 
+on the same atom groups. 
+</P>
+<P>Each degree of freedom in the thermostatted group is supplemented
 with Ns additional degrees of freedom s, and the equations of motion
-become</p>
-<p>dq/dt=p/m
-d(p,s)/dt=(F,0) - A(p,s) + B dW/dt</p>
-<p>where F is the physical force, A is the drift matrix (that generalizes
-the friction in Langevin dynamics), B is the diffusion term and dW/dt
+become
+</P>
+<P>dq/dt=p/m
+d(p,s)/dt=(F,0) - A(p,s) + B dW/dt
+</P>
+<P>where F is the physical force, A is the drift matrix (that generalizes 
+the friction in Langevin dynamics), B is the diffusion term and dW/dt 
 un-correlated Gaussian random forces. The A matrix couples the physical
-(q,p) dynamics with that of the additional degrees of freedom,
-and makes it possible to obtain effectively a history-dependent
-noise and friction kernel.</p>
-<p>The drift matrix should be given as an external file <em>Afile</em>,
+(q,p) dynamics with that of the additional degrees of freedom, 
+and makes it possible to obtain effectively a history-dependent 
+noise and friction kernel. 
+</P>
+<P>The drift matrix should be given as an external file <I>Afile</I>,
 as a (Ns+1 x Ns+1) matrix in inverse time units. Matrices that are
-optimal for a given application and the system of choice can be
-obtained from <a class="reference internal" href="#gle4md"><span>(GLE4MD)</span></a>.</p>
-<p>Equilibrium sampling a temperature T is obtained by specifiying the
-target value as the <em>Tstart</em> and <em>Tstop</em> arguments, so that the diffusion
+optimal for a given application and the system of choice can be 
+obtained from <A HREF = "#GLE4MD">(GLE4MD)</A>.
+</P>
+<P>Equilibrium sampling a temperature T is obtained by specifiying the 
+target value as the <I>Tstart</I> and <I>Tstop</I> arguments, so that the diffusion 
 matrix that gives canonical sampling for a given A is computed automatically.
 However, the GLE framework also allow for non-equilibrium sampling, that
 can be used for instance to model inexpensively zero-point energy
-effects <a class="reference internal" href="#ceriotti2"><span>(Ceriotti2)</span></a>. This is achieved specifying the
-<em>noneq</em> keyword followed by the name of the file that contains the
-static covariance matrix for the non-equilibrium dynamics.</p>
-<p>Since integrating GLE dynamics can be costly when used together with
-simple potentials, one can use the <em>every</em> optional keyword to
-apply the Langevin terms only once every several MD steps, in a
+effects <A HREF = "#Ceriotti2">(Ceriotti2)</A>. This is achieved specifying the 
+<I>noneq</I> keyword followed by the name of the file that contains the
+static covariance matrix for the non-equilibrium dynamics.
+</P>
+<P>Since integrating GLE dynamics can be costly when used together with 
+simple potentials, one can use the <I>every</I> optional keyword to 
+apply the Langevin terms only once every several MD steps, in a 
 multiple time-step fashion. This should be used with care when doing
 non-equilibrium sampling, but should have no effect on equilibrium
-averages when using canonical sampling.</p>
-<p>The random number <em>seed</em> must be a positive integer.  A Marsaglia random
+averages when using canonical sampling.
+</P>
+<P>The random number <I>seed</I> must be a positive integer.  A Marsaglia random
 number generator is used.  Each processor uses the input seed to
 generate its own unique seed and its own stream of random numbers.
 Thus the dynamics of the system will not be identical on two runs on
-different numbers of processors.</p>
-<p>Note also that the Generalized Langevin Dynamics scheme that is
-implemented by the <a class="reference internal" href="fix_gld.html"><em>fix gld</em></a> scheme is closely related
+different numbers of processors. 
+</P>
+<P>Note also that the Generalized Langevin Dynamics scheme that is 
+implemented by the <A HREF = "fix_gld.html">fix gld</A> scheme is closely related
 to the present one. In fact, it should be always possible to cast the
 Prony series form of the memory kernel used by GLD into an appropriate
-input matrix for <a class="reference internal" href=""><em>fix_gle</em></a>. While the GLE scheme is more
-general, the form used by <a class="reference internal" href="fix_gld.html"><em>fix gld</em></a> can be more directly
-related to the representation of an implicit solvent environment.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>The instantaneous values of the extended variables are written to
-<a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Because the state of the random
+input matrix for <A HREF = "fix_gle.html">fix_gle</A>. While the GLE scheme is more
+general, the form used by <A HREF = "fix_gld.html">fix gld</A> can be more directly
+related to the representation of an implicit solvent environment. 
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>The instantaneous values of the extended variables are written to
+<A HREF = "restart.html">binary restart files</A>.  Because the state of the random
 number generator is not saved in restart files, this means you cannot
-do &#8220;exact&#8221; restarts with this fix, where the simulation continues on
+do "exact" restarts with this fix, where the simulation continues on
 the same as if no restart had taken place. However, in a statistical
 sense, a restarted simulation should produce the same behavior.
 Note however that you should use a different seed each time you
-restart, otherwise the same sequence of random numbers will be used
-each time, which might lead to stochastic synchronization and
-subtle artefacts in the sampling.</p>
-<p>This fix can ramp its target temperature over multiple runs, using the
-<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
-<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
+restart, otherwise the same sequence of random numbers will be used 
+each time, which might lead to stochastic synchronization and 
+subtle artefacts in the sampling. 
+</P>
+<P>This fix can ramp its target temperature over multiple runs, using the
+<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
+<A HREF = "run.html">run</A> command for details of how to do this.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
 fix to add the energy change induced by Langevin thermostatting to the
-system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
-<p>This fix computes a global scalar which can be accessed by various
-<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
+system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
+output</A>.  
+</P>
+<P>This fix computes a global scalar which can be accessed by various
+<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
 cummulative energy change due to this fix.  The scalar value
-calculated by this fix is &#8220;extensive&#8221;.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>The GLE thermostat in its current implementation should not be used
+calculated by this fix is "extensive".  
+</P>
+<P><B>Restrictions:</B> 
+</P>
+<P>The GLE thermostat in its current implementation should not be used
 with rigid bodies, SHAKE or RATTLE. It is expected that all the
 thermostatted degrees of freedom are fully flexible, and the sampled
-ensemble will not be correct otherwise.</p>
-<p>In order to perform constant-pressure simulations please use
-<a class="reference internal" href="fix_press_berendsen.html"><em>fix press/berendsen</em></a>, rather than
-<code class="xref doc docutils literal"><span class="pre">fix_npt</span></code>, to avoid duplicate integration of the
-equations of motion.</p>
-<p>This fix is part of the USER-MISC package.  It is only enabled if LAMMPS
-was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="pair_dpd.html"><em>pair_style dpd/tstat</em></a>, <a class="reference internal" href="fix_gld.html"><em>fix_gld</em></a></p>
-<hr class="docutils" />
-<p id="ceriotti"><strong>(Ceriotti)</strong> Ceriotti, Bussi and Parrinello, J Chem Theory Comput 6,
-1170-80 (2010)</p>
-<p id="gle4md"><strong>(GLE4MD)</strong> <a class="reference external" href="http://epfl-cosmo.github.io/gle4md/">http://epfl-cosmo.github.io/gle4md/</a></p>
-<p id="ceriotti2"><strong>(Ceriotti2)</strong> Ceriotti, Bussi and Parrinello, Phys Rev Lett 103,
-030603 (2009)</p>
-</div>
-</div>
+ensemble will not be correct otherwise.
+</P>
+<P>In order to perform constant-pressure simulations please use 
+<A HREF = "fix_press_berendsen.html">fix press/berendsen</A>, rather than 
+<A HREF = "fix_npt.html">fix_npt</A>, to avoid duplicate integration of the
+equations of motion. 
+</P>
+<P>This fix is part of the USER-MISC package.  It is only enabled if LAMMPS
+was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>, <A HREF = "fix_viscous.html">fix
+viscous</A>, <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "pair_dpd.html">pair_style
+dpd/tstat</A>, <A HREF = "fix_gld.html">fix_gld</A>
+</P>
+<HR>
 
+<A NAME = "Ceriotti"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Ceriotti)</B> Ceriotti, Bussi and Parrinello, J Chem Theory Comput 6, 
+1170-80 (2010)
+</P>
+<A NAME = "GLE4MD"></A>
 
-  <hr/>
+<P><B>(GLE4MD)</B> <A HREF = "http://epfl-cosmo.github.io/gle4md/">http://epfl-cosmo.github.io/gle4md/</A>
+</P>
+<A NAME = "Ceriotti2"></A>
 
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\ No newline at end of file
+<P><B>(Ceriotti2)</B> Ceriotti, Bussi and Parrinello, Phys Rev Lett 103, 
+030603 (2009)
+</P>
+</HTML>
diff --git a/doc/fix_gravity.html b/doc/fix_gravity.html
index d9182988ae..cde892dc2a 100644
--- a/doc/fix_gravity.html
+++ b/doc/fix_gravity.html
@@ -1,317 +1,154 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="fix-gravity-command">
-<span id="index-0"></span><h1>fix gravity command<a class="headerlink" href="#fix-gravity-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-gravity-cuda-command">
-<h1>fix gravity/cuda command<a class="headerlink" href="#fix-gravity-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-gravity-omp-command">
-<h1>fix gravity/omp command<a class="headerlink" href="#fix-gravity-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group gravity magnitude style args
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>gravity = style name of this fix command</li>
-<li>magnitude = size of acceleration (force/mass units)</li>
-<li>magnitude can be a variable (see below)</li>
-<li>style = <em>chute</em> or <em>spherical</em> or <em>gradient</em> or <em>vector</em></li>
-</ul>
-<pre class="literal-block">
-<em>chute</em> args = angle
+
+
+<HR>
+
+<H3>fix gravity command 
+</H3>
+<H3>fix gravity/cuda command 
+</H3>
+<H3>fix gravity/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group gravity magnitude style args 
+</PRE>
+<UL><LI>ID, group are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>gravity = style name of this fix command 
+
+<LI>magnitude = size of acceleration (force/mass units) 
+
+<LI>magnitude can be a variable (see below) 
+
+<LI>style = <I>chute</I> or <I>spherical</I> or <I>gradient</I> or <I>vector</I> 
+
+<PRE>  <I>chute</I> args = angle
     angle = angle in +x away from -z or -y axis in 3d/2d (in degrees)
     angle can be a variable (see below)
-  <em>spherical</em> args = phi theta
+  <I>spherical</I> args = phi theta
     phi = azimuthal angle from +x axis (in degrees)
     theta = angle from +z or +y axis in 3d/2d (in degrees)
     phi or theta can be a variable (see below)
-  <em>vector</em> args = x y z
+  <I>vector</I> args = x y z
     x y z = vector direction to apply the acceleration
-    x or y or z can be a variable (see below)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all gravity 1.0 chute 24.0
+    x or y or z can be a variable (see below) 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all gravity 1.0 chute 24.0
 fix 1 all gravity v_increase chute 24.0
 fix 1 all gravity 1.0 spherical 0.0 -180.0
 fix 1 all gravity 10.0 spherical v_phi v_theta
-fix 1 all gravity 100.0 vector 1 1 0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Impose an additional acceleration on each particle in the group.  This
-fix is typically used with granular systems to include a &#8220;gravity&#8221;
+fix 1 all gravity 100.0 vector 1 1 0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Impose an additional acceleration on each particle in the group.  This
+fix is typically used with granular systems to include a "gravity"
 term acting on the macroscopic particles.  More generally, it can
 represent any kind of driving field, e.g. a pressure gradient inducing
 a Poiseuille flow in a fluid.  Note that this fix operates differently
-than the <a class="reference internal" href="fix_addforce.html"><em>fix addforce</em></a> command.  The addforce fix
+than the <A HREF = "fix_addforce.html">fix addforce</A> command.  The addforce fix
 adds the same force to each atom, independent of its mass.  This
-command imparts the same acceleration to each atom (force/mass).</p>
-<p>The <em>magnitude</em> of the acceleration is specified in force/mass units.
+command imparts the same acceleration to each atom (force/mass).
+</P>
+<P>The <I>magnitude</I> of the acceleration is specified in force/mass units.
 For granular systems (LJ units) this is typically 1.0.  See the
-<a class="reference internal" href="units.html"><em>units</em></a> command for details.</p>
-<p>Style <em>chute</em> is typically used for simulations of chute flow where
-the specified <em>angle</em> is the chute angle, with flow occurring in the +x
+<A HREF = "units.html">units</A> command for details.
+</P>
+<P>Style <I>chute</I> is typically used for simulations of chute flow where
+the specified <I>angle</I> is the chute angle, with flow occurring in the +x
 direction.  For 3d systems, the tilt is away from the z axis; for 2d
-systems, the tilt is away from the y axis.</p>
-<p>Style <em>spherical</em> allows an arbitrary 3d direction to be specified for
-the acceleration vector.  <em>Phi</em> and <em>theta</em> are defined in the usual
+systems, the tilt is away from the y axis.
+</P>
+<P>Style <I>spherical</I> allows an arbitrary 3d direction to be specified for
+the acceleration vector.  <I>Phi</I> and <I>theta</I> are defined in the usual
 spherical coordinates.  Thus for acceleration acting in the -z
-direction, <em>theta</em> would be 180.0 (or -180.0).  <em>Theta</em> = 90.0 and
-<em>phi</em> = -90.0 would mean acceleration acts in the -y direction.  For
-2d systems, <em>phi</em> is ignored and <em>theta</em> is an angle in the xy plane
-where <em>theta</em> = 0.0 is the y-axis.</p>
-<p>Style <em>vector</em> imposes an acceleration in the vector direction given
-by (x,y,z).  Only the direction of the vector is important; it&#8217;s
-length is ignored.  For 2d systems, the <em>z</em> component is ignored.</p>
-<p>Any of the quantities <em>magnitude</em>, <em>angle</em>, <em>phi</em>, <em>theta</em>, <em>x</em>, <em>y</em>,
-<em>z</em> which define the gravitational magnitude and direction, can be
-specified as an equal-style <a class="reference internal" href="variable.html"><em>variable</em></a>.  If the value is
+direction, <I>theta</I> would be 180.0 (or -180.0).  <I>Theta</I> = 90.0 and
+<I>phi</I> = -90.0 would mean acceleration acts in the -y direction.  For
+2d systems, <I>phi</I> is ignored and <I>theta</I> is an angle in the xy plane
+where <I>theta</I> = 0.0 is the y-axis.
+</P>
+<P>Style <I>vector</I> imposes an acceleration in the vector direction given
+by (x,y,z).  Only the direction of the vector is important; it's
+length is ignored.  For 2d systems, the <I>z</I> component is ignored.
+</P>
+<P>Any of the quantities <I>magnitude</I>, <I>angle</I>, <I>phi</I>, <I>theta</I>, <I>x</I>, <I>y</I>,
+<I>z</I> which define the gravitational magnitude and direction, can be
+specified as an equal-style <A HREF = "variable.html">variable</A>.  If the value is
 a variable, it should be specified as v_name, where name is the
 variable name.  In this case, the variable will be evaluated each
 timestep, and its value used to determine the quantity.  You should
 insure that the variable calculates a result in the approriate units,
-e.g. force/mass or degrees.</p>
-<p>Equal-style variables can specify formulas with various mathematical
-functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
+e.g. force/mass or degrees.
+</P>
+<P>Equal-style variables can specify formulas with various mathematical
+functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
 keywords for the simulation box parameters and timestep and elapsed
 time.  Thus it is easy to specify a time-dependent gravitational
-field.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+field.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
 fix to add the gravitational potential energy of the system to the
-system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
-<p>This fix computes a global scalar which can be accessed by various
-<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  This scalar is the
+system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
+output</A>.
+</P>
+<P>This fix computes a global scalar which can be accessed by various
+<A HREF = "Section_howto.html#howto_15">output commands</A>.  This scalar is the
 gravitational potential energy of the particles in the defined field,
 namely mass * (g dot x) for each particles, where x and mass are the
 particles position and mass, and g is the gravitational field.  The
-scalar value calculated by this fix is &#8220;extensive&#8221;.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a>, <a class="reference internal" href="fix_addforce.html"><em>fix addforce</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
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-      </div>
-
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-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
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-        };
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\ No newline at end of file
+scalar value calculated by this fix is "extensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "atom_style.html">atom_style sphere</A>, <A HREF = "fix_addforce.html">fix addforce</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_heat.html b/doc/fix_heat.html
index 80536bf501..b519acab60 100644
--- a/doc/fix_heat.html
+++ b/doc/fix_heat.html
@@ -1,304 +1,137 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-heat-command">
-<span id="index-0"></span><h1>fix heat command<a class="headerlink" href="#fix-heat-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID heat N eflux
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>heat = style name of this fix command</li>
-<li>N = add/subtract heat every this many timesteps</li>
-<li>eflux = rate of heat addition or subtraction (energy/time units)</li>
-<li>eflux can be a variable (see below)</li>
-<li>zero or more keyword/value pairs may be appended to args</li>
-<li>keyword = <em>region</em></li>
-</ul>
-<pre class="literal-block">
-<em>region</em> value = region-ID
-    region-ID = ID of region atoms must be in to have added force
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 3 qin heat 1 1.0
+
+
+<HR>
+
+<H3>fix heat command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID heat N eflux 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>heat = style name of this fix command 
+
+<LI>N = add/subtract heat every this many timesteps 
+
+<LI>eflux = rate of heat addition or subtraction (energy/time units) 
+
+<LI>eflux can be a variable (see below) 
+
+<LI>zero or more keyword/value pairs may be appended to args 
+
+<LI>keyword = <I>region</I>  
+
+<PRE>  <I>region</I> value = region-ID
+    region-ID = ID of region atoms must be in to have added force 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 3 qin heat 1 1.0
 fix 3 qin heat 10 v_flux
-fix 4 qout heat 1 -1.0 region top
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Add non-translational kinetic energy (heat) to a group of atoms in a
+fix 4 qout heat 1 -1.0 region top 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Add non-translational kinetic energy (heat) to a group of atoms in a
 manner that conserves their aggregate momentum.  Two of these fixes
 can be used to establish a temperature gradient across a simulation
 domain by adding heat (energy) to one group of atoms (hot reservoir)
 and subtracting heat from another (cold reservoir).  E.g. a simulation
-sampling from the McDLT ensemble.</p>
-<p>If the <em>region</em> keyword is used, the atom must be in both the group
-and the specified geometric <a class="reference internal" href="region.html"><em>region</em></a> in order to have
+sampling from the McDLT ensemble.
+</P>
+<P>If the <I>region</I> keyword is used, the atom must be in both the group
+and the specified geometric <A HREF = "region.html">region</A> in order to have
 energy added or subtracted to it.  If not specified, then the atoms in
-the group are affected wherever they may move to.</p>
-<p>Heat addition/subtraction is performed every N timesteps.  The <em>eflux</em>
+the group are affected wherever they may move to.
+</P>
+<P>Heat addition/subtraction is performed every N timesteps.  The <I>eflux</I>
 parameter can be specified as a numeric constant or as a variable (see
 below).  If it is a numeric constant or equal-style variable which
-evaluates to a scalar value, then the <em>eflux</em> determines the change in
+evaluates to a scalar value, then the <I>eflux</I> determines the change in
 aggregate energy of the entire group of atoms per unit time, e.g. in
-eV/psec for <a class="reference internal" href="units.html"><em>metal units</em></a>.  In this case it is an
-&#8220;extensive&#8221; quantity, meaning its magnitude should be scaled with the
-number of atoms in the group.  Note that since <em>eflux</em> has per-time
+eV/psec for <A HREF = "units.html">metal units</A>.  In this case it is an
+"extensive" quantity, meaning its magnitude should be scaled with the
+number of atoms in the group.  Note that since <I>eflux</I> has per-time
 units (i.e. it is a flux), this means that a larger value of N will
-add/subtract a larger amount of energy each time the fix is invoked.</p>
-<p>If <em>eflux</em> is specified as an atom-style variable (see below), then
+add/subtract a larger amount of energy each time the fix is invoked.
+</P>
+<P>If <I>eflux</I> is specified as an atom-style variable (see below), then
 the variable computes one value per atom.  In this case, each value is
 the energy flux for a single atom, again in units of energy per unit
-time.  In this case, each value is an &#8220;intensive&#8221; quantity, which need
-not be scaled with the number of atoms in the group.</p>
-<p>As mentioned above, the <em>eflux</em> parameter can be specified as an
-equal-style or atom_style <a class="reference internal" href="variable.html"><em>variable</em></a>.  If the value is a
+time.  In this case, each value is an "intensive" quantity, which need
+not be scaled with the number of atoms in the group.
+</P>
+<P>As mentioned above, the <I>eflux</I> parameter can be specified as an
+equal-style or atom_style <A HREF = "variable.html">variable</A>.  If the value is a
 variable, it should be specified as v_name, where name is the variable
 name.  In this case, the variable will be evaluated each timestep, and
-its value(s) used to determine the flux.</p>
-<p>Equal-style variables can specify formulas with various mathematical
-functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
+its value(s) used to determine the flux.
+</P>
+<P>Equal-style variables can specify formulas with various mathematical
+functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
 keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent flux.</p>
-<p>Atom-style variables can specify the same formulas as equal-style
+time.  Thus it is easy to specify a time-dependent flux.
+</P>
+<P>Atom-style variables can specify the same formulas as equal-style
 variables but can also include per-atom values, such as atom
 coordinates.  Thus it is easy to specify a spatially-dependent flux
-with optional time-dependence as well.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If heat is subtracted from the system too aggressively
-so that the group&#8217;s kinetic energy would go to zero, or any individual
-atom&#8217;s kinetic energy would go to zero for the case where <em>eflux</em> is
-an atom-style variable, then LAMMPS will halt with an error message.</p>
-</div>
-<p>Fix heat is different from a thermostat such as <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>
-or <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a> in that energy is
-added/subtracted continually.  Thus if there isn&#8217;t another mechanism
+with optional time-dependence as well.
+</P>
+<P>IMPORTANT NOTE: If heat is subtracted from the system too aggressively
+so that the group's kinetic energy would go to zero, or any individual
+atom's kinetic energy would go to zero for the case where <I>eflux</I> is
+an atom-style variable, then LAMMPS will halt with an error message.
+</P>
+<P>Fix heat is different from a thermostat such as <A HREF = "fix_nh.html">fix nvt</A>
+or <A HREF = "fix_temp_rescale.html">fix temp/rescale</A> in that energy is
+added/subtracted continually.  Thus if there isn't another mechanism
 in place to counterbalance this effect, the entire system will heat or
 cool continuously.  You can use multiple heat fixes so that the net
-energy change is 0.0 or use <a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a> to drain
-energy from the system.</p>
-<p>This fix does not change the coordinates of its atoms; it only scales
+energy change is 0.0 or use <A HREF = "fix_viscous.html">fix viscous</A> to drain
+energy from the system.
+</P>
+<P>This fix does not change the coordinates of its atoms; it only scales
 their velocities.  Thus you must still use an integration fix
-(e.g. <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>) on the affected atoms.  This fix should
+(e.g. <A HREF = "fix_nve.html">fix nve</A>) on the affected atoms.  This fix should
 not normally be used on atoms that have their temperature controlled
-by another fix - e.g. <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> or <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> fix.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
-are relevant to this fix.</p>
-<p>This fix computes a global scalar which can be accessed by various
-<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  This scalar is the
+by another fix - e.g. <A HREF = "fix_nh.html">fix nvt</A> or <A HREF = "fix_langevin.html">fix
+langevin</A> fix.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix.
+</P>
+<P>This fix computes a global scalar which can be accessed by various
+<A HREF = "Section_howto.html#howto_15">output commands</A>.  This scalar is the
 most recent value by which velocites were scaled.  The scalar value
-calculated by this fix is &#8220;intensive&#8221;.  If <em>eflux</em> is specified as
+calculated by this fix is "intensive".  If <I>eflux</I> is specified as 
 an atom-style variable, this fix computes the average value by which
-the velocities were scaled for all of the atoms that had their
-velocities scaled.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>, <a class="reference internal" href="compute_temp_region.html"><em>compute temp/region</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
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\ No newline at end of file
+the velocities were scaled for all of the atoms that had their 
+velocities scaled.
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_temp.html">compute temp</A>, <A HREF = "compute_temp_region.html">compute
+temp/region</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_imd.html b/doc/fix_imd.html
index ae1654cdc4..1d89148879 100644
--- a/doc/fix_imd.html
+++ b/doc/fix_imd.html
@@ -1,327 +1,172 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="fix-imd-command">
-<span id="index-0"></span><h1>fix imd command<a class="headerlink" href="#fix-imd-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID imd trate port keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>imd = style name of this fix command</li>
-<li>port = port number on which the fix listens for an IMD client</li>
-<li>keyword = <em>unwrap</em> or <em>fscale</em> or <em>trate</em></li>
-</ul>
-<pre class="literal-block">
-<em>unwrap</em> arg = <em>on</em> or <em>off</em>
+
+
+<HR>
+
+<H3>fix imd command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID imd trate port keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>imd = style name of this fix command 
+
+<LI>port = port number on which the fix listens for an IMD client 
+
+<LI>keyword = <I>unwrap</I> or <I>fscale</I> or <I>trate</I> 
+
+<PRE>  <I>unwrap</I> arg = <I>on</I> or <I>off</I>
     off = coordinates are wrapped back into the principal unit cell (default)
-    on = &quot;unwrapped&quot; coordinates using the image flags used
-  <em>fscale</em> arg = factor
+    on = "unwrapped" coordinates using the image flags used
+  <I>fscale</I> arg = factor
     factor = floating point number to scale IMD forces (default: 1.0)
-  <em>trate</em> arg = transmission rate of coordinate data sets (default: 1)
-  <em>nowait</em> arg = <em>on</em> or <em>off</em>
+  <I>trate</I> arg = transmission rate of coordinate data sets (default: 1)
+  <I>nowait</I> arg = <I>on</I> or <I>off</I>
     off = LAMMPS waits to be connected to an IMD client before continuing (default)
-    on = LAMMPS listens for an IMD client, but continues with the run
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix vmd all imd 5678
-fix comm all imd 8888 trate 5 unwrap on fscale 10.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This fix implements the &#8220;Interactive MD&#8221; (IMD) protocol which allows
+    on = LAMMPS listens for an IMD client, but continues with the run 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix vmd all imd 5678 
+fix comm all imd 8888 trate 5 unwrap on fscale 10.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This fix implements the "Interactive MD" (IMD) protocol which allows
 realtime visualization and manipulation of MD simulations through the
 IMD protocol, as initially implemented in VMD and NAMD.  Specifically
-it allows LAMMPS to connect an IMD client, for example the <a class="reference external" href="http://www.ks.uiuc.edu/Research/vmd">VMD visualization program</a>, so that it can monitor the progress of the
-simulation and interactively apply forces to selected atoms.</p>
-<p>If LAMMPS is compiled with the preprocessor flag -DLAMMPS_ASYNC_IMD
+it allows LAMMPS to connect an IMD client, for example the <A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD
+visualization program</A>, so that it can monitor the progress of the
+simulation and interactively apply forces to selected atoms.
+</P>
+<P>If LAMMPS is compiled with the preprocessor flag -DLAMMPS_ASYNC_IMD
 then fix imd will use POSIX threads to spawn a IMD communication
 thread on MPI rank 0 in order to offload data reading and writing
 from the main execution thread and potentially lower the inferred
 latencies for slow communication links. This feature has only been
-tested under linux.</p>
-<p>There are example scripts for using this package with LAMMPS in
+tested under linux.
+</P>
+<P>There are example scripts for using this package with LAMMPS in
 examples/USER/imd. Additional examples and a driver for use with the
 Novint Falcon game controller as haptic device can be found at:
-<a class="reference external" href="http://sites.google.com/site/akohlmey/software/vrpn-icms">http://sites.google.com/site/akohlmey/software/vrpn-icms</a>.</p>
-<p>The source code for this fix includes code developed by the
+http://sites.google.com/site/akohlmey/software/vrpn-icms.
+</P>
+<P>The source code for this fix includes code developed by the
 Theoretical and Computational Biophysics Group in the Beckman
 Institute for Advanced Science and Technology at the University of
 Illinois at Urbana-Champaign.  We thank them for providing a software
-interface that allows codes like LAMMPS to hook to <a class="reference external" href="http://www.ks.uiuc.edu/Research/vmd">VMD</a>.</p>
-<p>Upon initialization of the fix, it will open a communication port on
+interface that allows codes like LAMMPS to hook to <A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD</A>.
+</P>
+<P>Upon initialization of the fix, it will open a communication port on
 the node with MPI task 0 and wait for an incoming connection.  As soon
 as an IMD client is connected, the simulation will continue and the
-fix will send the current coordinates of the fix&#8217;s group to the IMD
+fix will send the current coordinates of the fix's group to the IMD
 client at every trate MD step. When using r-RESPA, trate applies to
 the steps of the outmost RESPA level.  During a run with an active IMD
 connection also the IMD client can request to apply forces to selected
-atoms of the fix group.</p>
-<p>The port number selected must be an available network port number.  On
-many machines, port numbers &lt; 1024 are reserved for accounts with
+atoms of the fix group.
+</P>
+<P>The port number selected must be an available network port number.  On
+many machines, port numbers < 1024 are reserved for accounts with
 system manager privilege and specific applications. If multiple imd
 fixes would be active at the same time, each needs to use a different
-port number.</p>
-<p>The <em>nowait</em> keyword controls the behavior of the fix when no IMD
-client is connected. With the default setting of <em>off</em>, LAMMPS will
+port number.
+</P>
+<P>The <I>nowait</I> keyword controls the behavior of the fix when no IMD
+client is connected. With the default setting of <I>off</I>, LAMMPS will
 wait until a connection is made before continuing with the
-execution. Setting <em>nowait</em> to <em>on</em> will have the LAMMPS code be ready
+execution. Setting <I>nowait</I> to <I>on</I> will have the LAMMPS code be ready
 to connect to a client, but continue with the simulation. This can for
 example be used to monitor the progress of an ongoing calculation
 without the need to be permanently connected or having to download a
-trajectory file.</p>
-<p>The <em>trate</em> keyword allows to select how often the coordinate data is
+trajectory file.
+</P>
+<P>The <I>trate</I> keyword allows to select how often the coordinate data is
 sent to the IMD client. It can also be changed on request of the IMD
-client through an IMD protocol message.  The <em>unwrap</em> keyword allows
-to send &#8220;unwrapped&#8221; coordinates to the IMD client that undo the
+client through an IMD protocol message.  The <I>unwrap</I> keyword allows
+to send "unwrapped" coordinates to the IMD client that undo the
 wrapping back of coordinates into the principle unit cell, as done by
-default in LAMMPS.  The <em>fscale</em> keyword allows to apply a scaling
+default in LAMMPS.  The <I>fscale</I> keyword allows to apply a scaling
 factor to forces transmitted by the IMD client. The IMD protocols
 stipulates that forces are transferred in kcal/mol/angstrom under the
 assumption that coordinates are given in angstrom. For LAMMPS runs
 with different units or as a measure to tweak the forces generated by
 the manipulation of the IMD client, this option allows to make
-adjustments.</p>
-<p>To connect VMD to a listening LAMMPS simulation on the same machine
+adjustments.
+</P>
+<P>To connect VMD to a listening LAMMPS simulation on the same machine
 with fix imd enabled, one needs to start VMD and load a coordinate or
 topology file that matches the fix group.  When the VMD command
-prompts appears, one types the command line:</p>
-<div class="highlight-python"><div class="highlight"><pre>imd connect localhost 5678
-</pre></div>
-</div>
-<p>This assumes that <em>fix imd</em> was started with 5678 as a port
-number for the IMD protocol.</p>
-<p>The steps to do interactive manipulation of a running simulation in
-VMD are the following:</p>
-<p>In the Mouse menu of the VMD Main window, select &#8220;Mouse -&gt; Force -&gt;
-Atom&#8221;.  You may alternately select &#8220;Residue&#8221;, or &#8220;Fragment&#8221; to apply
+prompts appears, one types the command line:
+</P>
+<PRE>imd connect localhost 5678 
+</PRE>
+<P>This assumes that <I>fix imd</I> was started with 5678 as a port 
+number for the IMD protocol.
+</P>
+<P>The steps to do interactive manipulation of a running simulation in
+VMD are the following:
+</P>
+<P>In the Mouse menu of the VMD Main window, select "Mouse -> Force ->
+Atom".  You may alternately select "Residue", or "Fragment" to apply
 forces to whole residues or fragments. Your mouse can now be used to
 apply forces to your simulation. Click on an atom, residue, or
 fragment and drag to apply a force. Click quickly without moving the
 mouse to turn the force off. You can also use a variety of 3D position
 trackers to apply forces to your simulation. Game controllers or haptic
-devices with force-feedback such as the Novint Falcon or Sensable
+devices with force-feedback such as the Novint Falcon or Sensable 
 PHANTOM allow you to feel the resistance due to inertia or interactions
-with neighbors that the atoms experience you are trying to move, as if
-they were real objects. See the <a class="reference external" href="http://www.ks.uiuc.edu/Research/vmd/imd/">VMD IMD Homepage</a> and the
-<a class="reference external" href="http://sites.google.com/site/akohlmey/software/vrpn-icms">VRPN-ICMS Homepage</a> for more details.</p>
-<p>If IMD control messages are received, a line of text describing the
+with neighbors that the atoms experience you are trying to move, as if 
+they were real objects. See the <A HREF = "http://www.ks.uiuc.edu/Research/vmd/imd/">VMD IMD Homepage</A> and the 
+<A HREF = "http://sites.google.com/site/akohlmey/software/vrpn-icms">VRPN-ICMS Homepage</A> for more details.
+</P>
+<P>If IMD control messages are received, a line of text describing the
 message and its effect will be printed to the LAMMPS output screen, if
-screen output is active.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+screen output is active.
+</P>
+
+
+
+
+
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global scalar or vector or per-atom
-quantities are stored by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
-This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the USER-MISC package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>When used in combination with VMD, a topology or coordinate file has
+quantities are stored by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the USER-MISC package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>When used in combination with VMD, a topology or coordinate file has
 to be loaded, which matches (in number and ordering of atoms) the
 group the fix is applied to. The fix internally sorts atom IDs by
 ascending integer value; in VMD (and thus the IMD protocol) those will
-be assigned 0-based consecutive index numbers.</p>
-<p>When using multiple active IMD connections at the same time, each
-needs to use a different port number.</p>
-<p><strong>Related commands:</strong> none</p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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-           </div>
-          </div>
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+be assigned 0-based consecutive index numbers.
+</P>
+<P>When using multiple active IMD connections at the same time, each
+needs to use a different port number.
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_indent.html b/doc/fix_indent.html
index 625ea18f16..4e77d2e948 100644
--- a/doc/fix_indent.html
+++ b/doc/fix_indent.html
@@ -1,194 +1,83 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-indent-command">
-<span id="index-0"></span><h1>fix indent command<a class="headerlink" href="#fix-indent-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID indent K keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>indent = style name of this fix command</li>
-<li>K = force constant for indenter surface (force/distance^2 units)</li>
-<li>one or more keyword/value pairs may be appended</li>
-<li>keyword = <em>sphere</em> or <em>cylinder</em> or <em>plane</em> or <em>side</em> or <em>units</em></li>
-</ul>
-<pre class="literal-block">
-<em>sphere</em> args = x y z R
+
+
+<HR>
+
+<H3>fix indent command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID indent K keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>indent = style name of this fix command 
+
+<LI>K = force constant for indenter surface (force/distance^2 units) 
+
+<LI>one or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>sphere</I> or <I>cylinder</I> or <I>plane</I> or <I>side</I> or <I>units</I> 
+
+<PRE>  <I>sphere</I> args = x y z R
     x,y,z = initial position of center of indenter (distance units)
     R = sphere radius of indenter (distance units)
     any of x,y,z,R can be a variable (see below)
-  <em>cylinder</em> args = dim c1 c2 R
-    dim = <em>x</em> or <em>y</em> or <em>z</em> = axis of cylinder
+  <I>cylinder</I> args = dim c1 c2 R
+    dim = <I>x</I> or <I>y</I> or <I>z</I> = axis of cylinder
     c1,c2 = coords of cylinder axis in other 2 dimensions (distance units)
     R = cylinder radius of indenter (distance units)
     any of c1,c2,R can be a variable (see below)
-  <em>plane</em> args = dim pos side
-    dim = <em>x</em> or <em>y</em> or <em>z</em> = plane perpendicular to this dimension
+  <I>plane</I> args = dim pos side
+    dim = <I>x</I> or <I>y</I> or <I>z</I> = plane perpendicular to this dimension
     pos = position of plane in dimension x, y, or z (distance units)
     pos can be a variable (see below)
-    side = <em>lo</em> or <em>hi</em>
-  <em>side</em> value = <em>in</em> or <em>out</em>
-    <em>in</em> = the indenter acts on particles inside the sphere or cylinder
-    <em>out</em> = the indenter acts on particles outside the sphere or cylinder
-  <em>units</em> value = <em>lattice</em> or <em>box</em>
+    side = <I>lo</I> or <I>hi</I>
+  <I>side</I> value = <I>in</I> or <I>out</I>
+    <I>in</I> = the indenter acts on particles inside the sphere or cylinder
+    <I>out</I> = the indenter acts on particles outside the sphere or cylinder
+  <I>units</I> value = <I>lattice</I> or <I>box</I>
     lattice = the geometry is defined in lattice units
-    box = the geometry is defined in simulation box units
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all indent 10.0 sphere 0.0 0.0 15.0 3.0
+    box = the geometry is defined in simulation box units 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all indent 10.0 sphere 0.0 0.0 15.0 3.0
 fix 1 all indent 10.0 sphere v_x v_y 0.0 v_radius side in
-fix 2 flow indent 10.0 cylinder z 0.0 0.0 10.0 units box
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Insert an indenter within a simulation box.  The indenter repels all
+fix 2 flow indent 10.0 cylinder z 0.0 0.0 10.0 units box 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Insert an indenter within a simulation box.  The indenter repels all
 atoms that touch it, so it can be used to push into a material or as
 an obstacle in a flow.  Or it can be used as a constraining wall
-around a simulation; see the discussion of the <em>side</em> keyword below.</p>
-<p>The indenter can either be spherical or cylindrical or planar.  You
-must set one of those 3 keywords.</p>
-<p>A spherical indenter exerts a force of magnitude</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">F</span><span class="p">(</span><span class="n">r</span><span class="p">)</span> <span class="o">=</span> <span class="o">-</span> <span class="n">K</span> <span class="p">(</span><span class="n">r</span> <span class="o">-</span> <span class="n">R</span><span class="p">)</span><span class="o">^</span><span class="mi">2</span>
-</pre></div>
-</div>
-<p>on each atom where <em>K</em> is the specified force constant, <em>r</em> is the
-distance from the atom to the center of the indenter, and <em>R</em> is the
-radius of the indenter.  The force is repulsive and F(r) = 0 for <em>r</em> &gt;
-<em>R</em>.</p>
-<p>A cylindrical indenter exerts the same force, except that <em>r</em> is the
+around a simulation; see the discussion of the <I>side</I> keyword below.
+</P>
+<P>The indenter can either be spherical or cylindrical or planar.  You
+must set one of those 3 keywords.
+</P>
+<P>A spherical indenter exerts a force of magnitude
+</P>
+<PRE>F(r) = - K (r - R)^2 
+</PRE>
+<P>on each atom where <I>K</I> is the specified force constant, <I>r</I> is the
+distance from the atom to the center of the indenter, and <I>R</I> is the
+radius of the indenter.  The force is repulsive and F(r) = 0 for <I>r</I> >
+<I>R</I>.
+</P>
+<P>A cylindrical indenter exerts the same force, except that <I>r</I> is the
 distance from the atom to the center axis of the cylinder.  The
-cylinder extends infinitely along its axis.</p>
-<p>Spherical and cylindrical indenters account for periodic boundaries in
+cylinder extends infinitely along its axis.
+</P>
+<P>Spherical and cylindrical indenters account for periodic boundaries in
 two ways.  First, the center point of a spherical indenter (x,y,z) or
 axis of a cylindrical indenter (c1,c2) is remapped back into the
 simulation box, if the box is periodic in a particular dimension.
@@ -196,182 +85,127 @@ This occurs every timestep if the indenter geometry is specified with
 a variable (see below), e.g. it is moving over time.  Second, the
 calculation of distance to the indenter center or axis accounts for
 periodic boundaries.  Both of these mean that an indenter can
-effectively move through and straddle one or more periodic boundaries.</p>
-<p>A planar indenter is really an axis-aligned infinite-extent wall
-exerting the same force on atoms in the system, where <em>R</em> is the
-position of the plane and <em>r-R</em> is the distance from the plane.  If
-the <em>side</em> parameter of the plane is specified as <em>lo</em> then it will
+effectively move through and straddle one or more periodic boundaries.
+</P>
+<P>A planar indenter is really an axis-aligned infinite-extent wall
+exerting the same force on atoms in the system, where <I>R</I> is the
+position of the plane and <I>r-R</I> is the distance from the plane.  If
+the <I>side</I> parameter of the plane is specified as <I>lo</I> then it will
 indent from the lo end of the simulation box, meaning that atoms with
-a coordinate less than the plane&#8217;s current position will be pushed
+a coordinate less than the plane's current position will be pushed
 towards the hi end of the box and atoms with a coordinate higher than
-the plane&#8217;s current position will feel no force.  Vice versa if <em>side</em>
-is specified as <em>hi</em>.</p>
-<p>Any of the 4 quantities defining a spherical indenter&#8217;s geometry can
-be specified as an equal-style <a class="reference internal" href="variable.html"><em>variable</em></a>, namely <em>x</em>,
-<em>y</em>, <em>z</em>, or <em>R</em>.  Similarly, for a cylindrical indenter, any of <em>c1</em>,
-<em>c2</em>, or <em>R</em>, can be a variable.  For a planar indenter, <em>pos</em> can be
+the plane's current position will feel no force.  Vice versa if <I>side</I>
+is specified as <I>hi</I>.
+</P>
+<P>Any of the 4 quantities defining a spherical indenter's geometry can
+be specified as an equal-style <A HREF = "variable.html">variable</A>, namely <I>x</I>,
+<I>y</I>, <I>z</I>, or <I>R</I>.  Similarly, for a cylindrical indenter, any of <I>c1</I>,
+<I>c2</I>, or <I>R</I>, can be a variable.  For a planar indenter, <I>pos</I> can be
 a variable.  If the value is a variable, it should be specified as
 v_name, where name is the variable name.  In this case, the variable
 will be evaluated each timestep, and its value used to define the
-indenter geometry.</p>
-<p>Note that equal-style variables can specify formulas with various
-mathematical functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a>
+indenter geometry.
+</P>
+<P>Note that equal-style variables can specify formulas with various
+mathematical functions, and include <A HREF = "thermo_style.html">thermo_style</A>
 command keywords for the simulation box parameters and timestep and
 elapsed time.  Thus it is easy to specify indenter properties that
 change as a function of time or span consecutive runs in a continuous
-fashion.  For the latter, see the <em>start</em> and <em>stop</em> keywords of the
-<a class="reference internal" href="run.html"><em>run</em></a> command and the <em>elaplong</em> keyword of <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> for details.</p>
-<p>For example, if a spherical indenter&#8217;s x-position is specfied as v_x,
-then this variable definition will keep it&#8217;s center at a relative
+fashion.  For the latter, see the <I>start</I> and <I>stop</I> keywords of the
+<A HREF = "run.html">run</A> command and the <I>elaplong</I> keyword of <A HREF = "thermo_style.html">thermo_style
+custom</A> for details.
+</P>
+<P>For example, if a spherical indenter's x-position is specfied as v_x,
+then this variable definition will keep it's center at a relative
 position in the simulation box, 1/4 of the way from the left edge to
-the right edge, even if the box size changes:</p>
-<div class="highlight-python"><div class="highlight"><pre>variable x equal &quot;xlo + 0.25*lx&quot;
-</pre></div>
-</div>
-<p>Similarly, either of these variable definitions will move the indenter
-from an initial position at 2.5 at a constant velocity of 5:</p>
-<div class="highlight-python"><div class="highlight"><pre>variable x equal &quot;2.5 + 5*elaplong*dt&quot;
-variable x equal vdisplace(2.5,5)
-</pre></div>
-</div>
-<p>If a spherical indenter&#8217;s radius is specified as v_r, then these
+the right edge, even if the box size changes:
+</P>
+<PRE>variable x equal "xlo + 0.25*lx" 
+</PRE>
+<P>Similarly, either of these variable definitions will move the indenter
+from an initial position at 2.5 at a constant velocity of 5:
+</P>
+<PRE>variable x equal "2.5 + 5*elaplong*dt"
+variable x equal vdisplace(2.5,5) 
+</PRE>
+<P>If a spherical indenter's radius is specified as v_r, then these
 variable definitions will grow the size of the indenter at a specfied
-rate.</p>
-<div class="highlight-python"><div class="highlight"><pre>variable r0 equal 0.0
+rate.
+</P>
+<PRE>variable r0 equal 0.0
 variable rate equal 1.0
-variable r equal &quot;v_r0 + step*dt*v_rate&quot;
-</pre></div>
-</div>
-<p>If the <em>side</em> keyword is specified as <em>out</em>, which is the default,
+variable r equal "v_r0 + step*dt*v_rate" 
+</PRE>
+<P>If the <I>side</I> keyword is specified as <I>out</I>, which is the default,
 then particles outside the indenter are pushded away from its outer
 surface, as described above.  This only applies to spherical or
-cylindrical indenters.  If the <em>side</em> keyword is specified as <em>in</em>,
+cylindrical indenters.  If the <I>side</I> keyword is specified as <I>in</I>,
 the action of the indenter is reversed.  Particles inside the indenter
 are pushed away from its inner surface.  In other words, the indenter
 is now a containing wall that traps the particles inside it.  If the
-radius shrinks over time, it will squeeze the particles.</p>
-<p>The <em>units</em> keyword determines the meaning of the distance units used
-to define the indenter geometry.  A <em>box</em> value selects standard
-distance units as defined by the <a class="reference internal" href="units.html"><em>units</em></a> command,
-e.g. Angstroms for units = real or metal.  A <em>lattice</em> value means the
-distance units are in lattice spacings.  The <a class="reference internal" href="lattice.html"><em>lattice</em></a>
+radius shrinks over time, it will squeeze the particles.
+</P>
+<P>The <I>units</I> keyword determines the meaning of the distance units used
+to define the indenter geometry.  A <I>box</I> value selects standard
+distance units as defined by the <A HREF = "units.html">units</A> command,
+e.g. Angstroms for units = real or metal.  A <I>lattice</I> value means the
+distance units are in lattice spacings.  The <A HREF = "lattice.html">lattice</A>
 command must have been previously used to define the lattice spacing.
 The (x,y,z) coords of the indenter position are scaled by the x,y,z
 lattice spacings respectively.  The radius of a spherical or
-cylindrical indenter is scaled by the x lattice spacing.</p>
-<p>Note that the units keyword only affects indenter geometry parameters
+cylindrical indenter is scaled by the x lattice spacing.
+</P>
+<P>Note that the units keyword only affects indenter geometry parameters
 specified directly with numbers, not those specified as variables.  In
-the latter case, you should use the <em>xlat</em>, <em>ylat</em>, <em>zlat</em> keywords of
-the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command if you want to include
-lattice spacings in a variable formula.</p>
-<p>The force constant <em>K</em> is not affected by the <em>units</em> keyword.  It is
+the latter case, you should use the <I>xlat</I>, <I>ylat</I>, <I>zlat</I> keywords of
+the <A HREF = "thermo_style.html">thermo_style</A> command if you want to include
+lattice spacings in a variable formula.
+</P>
+<P>The force constant <I>K</I> is not affected by the <I>units</I> keyword.  It is
 always in force/distance^2 units where force and distance are defined
-by the <a class="reference internal" href="units.html"><em>units</em></a> command.  If you wish K to be scaled by the
+by the <A HREF = "units.html">units</A> command.  If you wish K to be scaled by the
 lattice spacing, you can define K with a variable whose formula
-contains <em>xlat</em>, <em>ylat</em>, <em>zlat</em> keywords of the
-<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>variable k equal 100.0/xlat/xlat
-fix 1 all indent $k sphere ...
-</pre></div>
-</div>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
+contains <I>xlat</I>, <I>ylat</I>, <I>zlat</I> keywords of the
+<A HREF = "thermo_style.html">thermo_style</A> command, e.g.
+</P>
+<PRE>variable k equal 100.0/xlat/xlat
+fix 1 all indent $k sphere ... 
+</PRE>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
 fix to add the energy of interaction between atoms and the indenter to
-the system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.  The energy of each particle interacting
-with the indenter is K/3 (r - R)^3.</p>
-<p>This fix computes a global scalar energy and a global 3-vector of
-forces (on the indenter), which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar and vector values
-calculated by this fix are &#8220;extensive&#8221;.</p>
-<p>The forces due to this fix are imposed during an energy minimization,
-invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.  Note that if you
+the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
+output</A>.  The energy of each particle interacting
+with the indenter is K/3 (r - R)^3.
+</P>
+<P>This fix computes a global scalar energy and a global 3-vector of
+forces (on the indenter), which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  The scalar and vector values
+calculated by this fix are "extensive".
+</P>
+<P>The forces due to this fix are imposed during an energy minimization,
+invoked by the <A HREF = "minimize.html">minimize</A> command.  Note that if you
 define the indenter geometry with a variable using a time-dependent
 formula, LAMMPS uses the iteration count in the minimizer as the
 timestep.  But it is almost certainly a bad idea to have the indenter
 change its position or size during a minimization.  LAMMPS does not
-check if you have done this.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you want the atom/indenter interaction energy to be
+check if you have done this.
+</P>
+<P>IMPORTANT NOTE: If you want the atom/indenter interaction energy to be
 included in the total potential energy of the system (the quantity
-being minimized), you must enable the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a>
-<em>energy</em> option for this fix.</p>
-</div>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-<p><strong>Related commands:</strong> none</p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are side = out and units = lattice.</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
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+being minimized), you must enable the <A HREF = "fix_modify.html">fix_modify</A>
+<I>energy</I> option for this fix.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are side = out and units = lattice.
+</P>
+</HTML>
diff --git a/doc/fix_ipi.html b/doc/fix_ipi.html
index 91c57815cc..1c76f7af28 100644
--- a/doc/fix_ipi.html
+++ b/doc/fix_ipi.html
@@ -1,267 +1,98 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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-            
-  <div class="section" id="fix-ipi-command">
-<span id="index-0"></span><h1>fix ipi command<a class="headerlink" href="#fix-ipi-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID ipi address port [unix]
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>ipi = style name of this fix command</li>
-<li>address = internet address (FQDN or IP), or UNIX socket name</li>
-<li>port = port number (ignored for UNIX sockets)</li>
-<li>optional keyword = <em>unix</em>, if present uses a unix socket</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<p>fix 1 all ipi my.server.com 12345
-fix 1 all ipi mysocket 666 unix</p>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This fix enables LAMMPS to be run as a client for the i-PI Python
-wrapper <a class="reference internal" href="#ipi"><span>(IPI)</span></a> for performing a path integral molecular dynamics
+
+
+<HR>
+
+<H3>fix ipi command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID ipi address port [unix] 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>ipi = style name of this fix command
+<LI>address = internet address (FQDN or IP), or UNIX socket name
+<LI>port = port number (ignored for UNIX sockets)
+<LI>optional keyword = <I>unix</I>, if present uses a unix socket 
+</UL>
+<P><B>Examples:</B>
+</P>
+<P>fix 1 all ipi my.server.com 12345
+fix 1 all ipi mysocket 666 unix
+</P>
+<P><B>Description:</B>
+</P>
+<P>This fix enables LAMMPS to be run as a client for the i-PI Python
+wrapper <A HREF = "#IPI">(IPI)</A> for performing a path integral molecular dynamics
 (PIMD) simulation.  The philosophy behind i-PI is described in the
-following publication <a class="reference internal" href="#ipicpc"><span>(IPI-CPC)</span></a>.</p>
-<p>A version of the i-PI package, containing only files needed for use
+following publication <A HREF = "#IPICPC">(IPI-CPC)</A>.
+</P>
+<P>A version of the i-PI package, containing only files needed for use
 with LAMMPS, is provided in the tools/i-pi directory.  See the
 tools/i-pi/manual.pdf for an introduction to i-PI.  The
 examples/USER/i-pi directory contains example scripts for using i-PI
-with LAMMPS.</p>
-<p>In brief, the path integral molecular dynamics is performed by the
+with LAMMPS.
+</P>
+<P>In brief, the path integral molecular dynamics is performed by the
 Python wrapper, while the client (LAMMPS in this case) simply computes
 forces and energy for each configuration. The communication between
 the two components takes place using sockets, and is reduced to the
 bare minimum. All the parameters of the dynamics are specified in the
 input of i-PI, and all the parameters of the force field must be
-specified as LAMMPS inputs, preceding the <em>fix ipi</em> command.</p>
-<p>The server address must be specified by the <em>address</em> argument, and
+specified as LAMMPS inputs, preceding the <I>fix ipi</I> command.
+</P>
+<P>The server address must be specified by the <I>address</I> argument, and
 can be either the IP address, the fully-qualified name of the server,
 or the name of a UNIX socket for local, faster communication. In the
-case of internet sockets, the <em>port</em> argument specifies the port
-number on which i-PI is listening, while the <em>unix</em> optional switch
-specifies that the socket is a UNIX socket.</p>
-<p>Note that there is no check of data integrity, or that the atomic
+case of internet sockets, the <I>port</I> argument specifies the port
+number on which i-PI is listening, while the <I>unix</I> optional switch
+specifies that the socket is a UNIX socket.
+</P>
+<P>Note that there is no check of data integrity, or that the atomic
 configurations make sense. It is assumed that the species in the i-PI
 input are listed in the same order as in the data file of LAMMPS. The
 initial configuration is ignored, as it will be substituted with the
-coordinates received from i-PI before forces are ever evaluated.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>There is no restart information associated with this fix, since all
-the dynamical parameters are dealt with by i-PI.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>Using this fix on anything other than all atoms requires particular
+coordinates received from i-PI before forces are ever evaluated.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>There is no restart information associated with this fix, since all
+the dynamical parameters are dealt with by i-PI.
+</P>
+<P><B>Restrictions:</B> 
+</P>
+<P>Using this fix on anything other than all atoms requires particular
 care, since i-PI will know nothing on atoms that are not those whose
 coordinates are transferred. However, one could use this strategy to
 define an external potential acting on the atoms that are moved by
-i-PI.</p>
-<p>This fix is part of the USER-MISC package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.  Because of
+i-PI.
+</P>
+<P>This fix is part of the USER-MISC package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.  Because of
 the use of UNIX domain sockets, this fix will only work in a UNIX
-environment.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a></p>
-<hr class="docutils" />
-<p id="ipicpc"><strong>(IPI-CPC)</strong> Ceriotti, More and Manolopoulos, Comp Phys Comm, 185,
-1019-1026 (2014).</p>
-<p id="ipi"><strong>(IPI)</strong>
-<a class="reference external" href="http://epfl-cosmo.github.io/gle4md/index.html?page=ipi">http://epfl-cosmo.github.io/gle4md/index.html?page=ipi</a></p>
-</div>
-</div>
+environment.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nve.html">fix nve</A>
+</P>
+<HR>
 
+<A NAME = "IPICPC"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(IPI-CPC)</B> Ceriotti, More and Manolopoulos, Comp Phys Comm, 185,
+1019-1026 (2014).
+</P>
+<A NAME = "IPI"></A>
 
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+<P><B>(IPI)</B>
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diff --git a/doc/fix_langevin.html b/doc/fix_langevin.html
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@@ -1,490 +1,362 @@
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-            
-  <div class="section" id="fix-langevin-command">
-<span id="index-0"></span><h1>fix langevin command<a class="headerlink" href="#fix-langevin-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-langevin-kk-command">
-<h1>fix langevin/kk command<a class="headerlink" href="#fix-langevin-kk-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID langevin Tstart Tstop damp seed keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>langevin = style name of this fix command</li>
-<li>Tstart,Tstop = desired temperature at start/end of run (temperature units)</li>
-<li>Tstart can be a variable (see below)</li>
-<li>damp = damping parameter (time units)</li>
-<li>seed = random number seed to use for white noise (positive integer)</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>angmom</em> or <em>omega</em> or <em>scale</em> or <em>tally</em> or <em>zero</em></li>
-</ul>
-<pre class="literal-block">
-<em>angmom</em> value = <em>no</em> or scale
-    <em>no</em> = do not thermostat rotational degrees of freedom via the angular momentum
+
+
+<HR>
+
+<H3>fix langevin command 
+</H3>
+<H3>fix langevin/kk command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID langevin Tstart Tstop damp seed keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>langevin = style name of this fix command 
+
+<LI>Tstart,Tstop = desired temperature at start/end of run (temperature units) 
+
+<LI>Tstart can be a variable (see below) 
+
+<LI>damp = damping parameter (time units) 
+
+<LI>seed = random number seed to use for white noise (positive integer) 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>angmom</I> or <I>omega</I> or <I>scale</I> or <I>tally</I> or <I>zero</I> 
+
+<PRE>  <I>angmom</I> value = <I>no</I> or scale
+    <I>no</I> = do not thermostat rotational degrees of freedom via the angular momentum
     factor = do thermostat rotational degrees of freedom via the angular momentum and apply numeric factor as discussed below
-  <em>gjf</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = use standard formulation
-    <em>yes</em> = use Gronbech-Jensen/Farago formulation
-  <em>omega</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = do not thermostat rotational degrees of freedom via the angular velocity
-    <em>yes</em> = do thermostat rotational degrees of freedom via the angular velocity
-  <em>scale</em> values = type ratio
+  <I>gjf</I> value = <I>no</I> or <I>yes</I>
+    <I>no</I> = use standard formulation
+    <I>yes</I> = use Gronbech-Jensen/Farago formulation
+  <I>omega</I> value = <I>no</I> or <I>yes</I>
+    <I>no</I> = do not thermostat rotational degrees of freedom via the angular velocity
+    <I>yes</I> = do thermostat rotational degrees of freedom via the angular velocity
+  <I>scale</I> values = type ratio
     type = atom type (1-N)
     ratio = factor by which to scale the damping coefficient
-  <em>tally</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = do not tally the energy added/subtracted to atoms
-    <em>yes</em> = do tally the energy added/subtracted to atoms
-  <em>zero</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = do not set total random force to zero
-    <em>yes</em> = set total random force to zero
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 3 boundary langevin 1.0 1.0 1000.0 699483
+  <I>tally</I> value = <I>no</I> or <I>yes</I>
+    <I>no</I> = do not tally the energy added/subtracted to atoms
+    <I>yes</I> = do tally the energy added/subtracted to atoms
+  <I>zero</I> value = <I>no</I> or <I>yes</I>
+    <I>no</I> = do not set total random force to zero
+    <I>yes</I> = set total random force to zero 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 3 boundary langevin 1.0 1.0 1000.0 699483
 fix 1 all langevin 1.0 1.1 100.0 48279 scale 3 1.5
-fix 1 all langevin 1.0 1.1 100.0 48279 angmom 3.333
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Apply a Langevin thermostat as described in <a class="reference internal" href="fix_langevin_eff.html#schneider"><span>(Schneider)</span></a>
+fix 1 all langevin 1.0 1.1 100.0 48279 angmom 3.333 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Apply a Langevin thermostat as described in <A HREF = "#Schneider">(Schneider)</A>
 to a group of atoms which models an interaction with a background
-implicit solvent.  Used with <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, this command
+implicit solvent.  Used with <A HREF = "fix_nve.html">fix nve</A>, this command
 performs Brownian dynamics (BD), since the total force on each atom
-will have the form:</p>
-<div class="highlight-python"><div class="highlight"><pre>F = Fc + Ff + Fr
+will have the form:
+</P>
+<PRE>F = Fc + Ff + Fr
 Ff = - (m / damp) v
-Fr is proportional to sqrt(Kb T m / (dt damp))
-</pre></div>
-</div>
-<p>Fc is the conservative force computed via the usual inter-particle
-interactions (<a class="reference internal" href="pair_style.html"><em>pair_style</em></a>,
-<a class="reference internal" href="bond_style.html"><em>bond_style</em></a>, etc).</p>
-<p>The Ff and Fr terms are added by this fix on a per-particle basis.
-See the <a class="reference internal" href="pair_dpd.html"><em>pair_style dpd/tstat</em></a> command for a
+Fr is proportional to sqrt(Kb T m / (dt damp)) 
+</PRE>
+<P>Fc is the conservative force computed via the usual inter-particle
+interactions (<A HREF = "pair_style.html">pair_style</A>,
+<A HREF = "bond_style.html">bond_style</A>, etc).
+</P>
+<P>The Ff and Fr terms are added by this fix on a per-particle basis.
+See the <A HREF = "pair_dpd.html">pair_style dpd/tstat</A> command for a
 thermostatting option that adds similar terms on a pairwise basis to
-pairs of interacting particles.</p>
-<p>Ff is a frictional drag or viscous damping term proportional to the
-particle&#8217;s velocity.  The proportionality constant for each atom is
+pairs of interacting particles.
+</P>
+<P>Ff is a frictional drag or viscous damping term proportional to the
+particle's velocity.  The proportionality constant for each atom is
 computed as m/damp, where m is the mass of the particle and damp is
-the damping factor specified by the user.</p>
-<p>Fr is a force due to solvent atoms at a temperature T randomly bumping
+the damping factor specified by the user.
+</P>
+<P>Fr is a force due to solvent atoms at a temperature T randomly bumping
 into the particle.  As derived from the fluctuation/dissipation
 theorem, its magnitude as shown above is proportional to sqrt(Kb T m /
 dt damp), where Kb is the Boltzmann constant, T is the desired
 temperature, m is the mass of the particle, dt is the timestep size,
 and damp is the damping factor.  Random numbers are used to randomize
 the direction and magnitude of this force as described in
-<a class="reference internal" href="fix_langevin_eff.html#dunweg"><span>(Dunweg)</span></a>, where a uniform random number is used (instead of
-a Gaussian random number) for speed.</p>
-<p>Note that unless you use the <em>omega</em> or <em>angmom</em> keywords, the
+<A HREF = "#Dunweg">(Dunweg)</A>, where a uniform random number is used (instead of
+a Gaussian random number) for speed.
+</P>
+<P>Note that unless you use the <I>omega</I> or <I>angmom</I> keywords, the
 thermostat effect of this fix is applied to only the translational
 degrees of freedom for the particles, which is an important
 consideration for finite-size particles, which have rotational degrees
 of freedom, are being thermostatted.  The translational degrees of
 freedom can also have a bias velocity removed from them before
-thermostatting takes place; see the description below.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Unlike the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command which
+thermostatting takes place; see the description below.
+</P>
+<P>IMPORTANT NOTE: Unlike the <A HREF = "fix_nh.html">fix nvt</A> command which
 performs Nose/Hoover thermostatting AND time integration, this fix
 does NOT perform time integration.  It only modifies forces to effect
 thermostatting.  Thus you must use a separate time integration fix,
-like <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> to actually update the velocities and
+like <A HREF = "fix_nve.html">fix nve</A> to actually update the velocities and
 positions of atoms using the modified forces.  Likewise, this fix
 should not normally be used on atoms that also have their temperature
-controlled by another fix - e.g. by <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> or <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a> commands.</p>
-</div>
-<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
+controlled by another fix - e.g. by <A HREF = "fix_nh.html">fix nvt</A> or <A HREF = "fix_temp_rescale.html">fix
+temp/rescale</A> commands.
+</P>
+<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting.</p>
-<p>The desired temperature at each timestep is a ramped value during the
-run from <em>Tstart</em> to <em>Tstop</em>.</p>
-<p><em>Tstart</em> can be specified as an equal-style or atom-style
-<a class="reference internal" href="variable.html"><em>variable</em></a>.  In this case, the <em>Tstop</em> setting is
+thermostatting.
+</P>
+<P>The desired temperature at each timestep is a ramped value during the
+run from <I>Tstart</I> to <I>Tstop</I>.
+</P>
+<P><I>Tstart</I> can be specified as an equal-style or atom-style
+<A HREF = "variable.html">variable</A>.  In this case, the <I>Tstop</I> setting is
 ignored.  If the value is a variable, it should be specified as
 v_name, where name is the variable name.  In this case, the variable
 will be evaluated each timestep, and its value used to determine the
-target temperature.</p>
-<p>Equal-style variables can specify formulas with various mathematical
-functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
+target temperature.
+</P>
+<P>Equal-style variables can specify formulas with various mathematical
+functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
 keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent temperature.</p>
-<p>Atom-style variables can specify the same formulas as equal-style
+time.  Thus it is easy to specify a time-dependent temperature.
+</P>
+<P>Atom-style variables can specify the same formulas as equal-style
 variables but can also include per-atom values, such as atom
 coordinates.  Thus it is easy to specify a spatially-dependent
-temperature with optional time-dependence as well.</p>
-<p>Like other fixes that perform thermostatting, this fix can be used
-with <a class="reference internal" href="compute.html"><em>compute commands</em></a> that remove a &#8220;bias&#8221; from the
+temperature with optional time-dependence as well.
+</P>
+<P>Like other fixes that perform thermostatting, this fix can be used
+with <A HREF = "compute.html">compute commands</A> that remove a "bias" from the
 atom velocities.  E.g. removing the center-of-mass velocity from a
 group of atoms or removing the x-component of velocity from the
 calculation.  This is not done by default, but only if the
-<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command is used to assign a temperature
+<A HREF = "fix_modify.html">fix_modify</A> command is used to assign a temperature
 compute to this fix that includes such a bias term.  See the doc pages
-for individual <a class="reference internal" href="compute.html"><em>compute commands</em></a> to determine which ones
+for individual <A HREF = "compute.html">compute commands</A> to determine which ones
 include a bias.  In this case, the thermostat works in the following
 manner: bias is removed from each atom, thermostatting is performed on
 the remaining thermal degrees of freedom, and the bias is added back
-in.</p>
-<p>The <em>damp</em> parameter is specified in time units and determines how
+in.
+</P>
+<P>The <I>damp</I> parameter is specified in time units and determines how
 rapidly the temperature is relaxed.  For example, a value of 100.0
 means to relax the temperature in a timespan of (roughly) 100 time
-units (tau or fmsec or psec - see the <a class="reference internal" href="units.html"><em>units</em></a> command).
+units (tau or fmsec or psec - see the <A HREF = "units.html">units</A> command).
 The damp factor can be thought of as inversely related to the
 viscosity of the solvent.  I.e. a small relaxation time implies a
 hi-viscosity solvent and vice versa.  See the discussion about gamma
-and viscosity in the documentation for the <a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a> command for more details.</p>
-<p>The random # <em>seed</em> must be a positive integer.  A Marsaglia random
+and viscosity in the documentation for the <A HREF = "fix_viscous.html">fix
+viscous</A> command for more details.
+</P>
+<P>The random # <I>seed</I> must be a positive integer.  A Marsaglia random
 number generator is used.  Each processor uses the input seed to
 generate its own unique seed and its own stream of random numbers.
 Thus the dynamics of the system will not be identical on two runs on
-different numbers of processors.</p>
-<hr class="docutils" />
-<p>The keyword/value option pairs are used in the following ways.</p>
-<p>The keyword <em>angmom</em> and <em>omega</em> keywords enable thermostatting of
+different numbers of processors.
+</P>
+<HR>
+
+<P>The keyword/value option pairs are used in the following ways.
+</P>
+<P>The keyword <I>angmom</I> and <I>omega</I> keywords enable thermostatting of
 rotational degrees of freedom in addition to the usual translational
-degrees of freedom.  This can only be done for finite-size particles.</p>
-<p>A simulation using atom_style sphere defines an omega for finite-size
+degrees of freedom.  This can only be done for finite-size particles.
+</P>
+<P>A simulation using atom_style sphere defines an omega for finite-size
 spheres.  A simulation using atom_style ellipsoid defines a finite
 size and shape for aspherical particles and an angular momentum.
 The Langevin formulas for thermostatting the rotational degrees of
 freedom are the same as those above, where force is replaced by
 torque, m is replaced by the moment of inertia I, and v is replaced by
 omega (which is derived from the angular momentum in the case of
-aspherical particles).</p>
-<p>The rotational temperature of the particles can be monitored by the
-<a class="reference internal" href="compute_temp_sphere.html"><em>compute temp/sphere</em></a> and <a class="reference internal" href="compute_temp_asphere.html"><em>compute temp/asphere</em></a> commands with their rotate
-options.</p>
-<p>For the <em>omega</em> keyword there is also a scale factor of 10.0/3.0 that
+aspherical particles).
+</P>
+<P>The rotational temperature of the particles can be monitored by the
+<A HREF = "compute_temp_sphere.html">compute temp/sphere</A> and <A HREF = "compute_temp_asphere.html">compute
+temp/asphere</A> commands with their rotate
+options.
+</P>
+<P>For the <I>omega</I> keyword there is also a scale factor of 10.0/3.0 that
 is applied as a multiplier on the Ff (damping) term in the equation
 above and of sqrt(10.0/3.0) as a multiplier on the Fr term.  This does
 not affect the thermostatting behaviour of the Langevin formalism but
 insures that the randomized rotational diffusivity of spherical
-particles is correct.</p>
-<p>For the <em>angmom</em> keyword a similar scale factor is needed which is
+particles is correct.
+</P>
+<P>For the <I>angmom</I> keyword a similar scale factor is needed which is
 10.0/3.0 for spherical particles, but is anisotropic for aspherical
 particles (e.g. ellipsoids).  Currently LAMMPS only applies an
 isotropic scale factor, and you can choose its magnitude as the
-specified value of the <em>angmom</em> keyword.  If your aspherical particles
+specified value of the <I>angmom</I> keyword.  If your aspherical particles
 are (nearly) spherical than a value of 10.0/3.0 = 3.333 is a good
 choice.  If they are highly aspherical, a value of 1.0 is as good a
 choice as any, since the effects on rotational diffusivity of the
 particles will be incorrect regardless.  Note that for any reasonable
-scale factor, the thermostatting effect of the <em>angmom</em> keyword on the
+scale factor, the thermostatting effect of the <I>angmom</I> keyword on the
 rotational temperature of the aspherical particles should still be
-valid.</p>
-<p>The keyword <em>scale</em> allows the damp factor to be scaled up or down by
+valid.
+</P>
+<P>The keyword <I>scale</I> allows the damp factor to be scaled up or down by
 the specified factor for atoms of that type.  This can be useful when
 different atom types have different sizes or masses.  It can be used
 multiple times to adjust damp for several atom types.  Note that
 specifying a ratio of 2 increases the relaxation time which is
-equivalent to the solvent&#8217;s viscosity acting on particles with 1/2 the
+equivalent to the solvent's viscosity acting on particles with 1/2 the
 diameter.  This is the opposite effect of scale factors used by the
-<a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a> command, since the damp factor in fix
-<em>langevin</em> is inversely related to the gamma factor in fix <em>viscous</em>.
-Also note that the damping factor in fix <em>langevin</em> includes the
-particle mass in Ff, unlike fix <em>viscous</em>.  Thus the mass and size of
+<A HREF = "fix_viscous.html">fix viscous</A> command, since the damp factor in fix
+<I>langevin</I> is inversely related to the gamma factor in fix <I>viscous</I>.
+Also note that the damping factor in fix <I>langevin</I> includes the
+particle mass in Ff, unlike fix <I>viscous</I>.  Thus the mass and size of
 different atom types should be accounted for in the choice of ratio
-values.</p>
-<p>The keyword <em>tally</em> enables the calculation of the cumulative energy
+values.
+</P>
+<P>The keyword <I>tally</I> enables the calculation of the cumulative energy
 added/subtracted to the atoms as they are thermostatted.  Effectively
 it is the energy exchanged between the infinite thermal reservoir and
 the particles.  As described below, this energy can then be printed
 out or added to the potential energy of the system to monitor energy
-conservation.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">this accumulated energy does NOT include kinetic
-energy removed by the <em>zero</em> flag. LAMMPS will print a warning when
-both options are active.</p>
-</div>
-<p>The keyword <em>zero</em> can be used to eliminate drift due to the
+conservation.
+</P>
+<P>IMPORTANT NOTE: this accumulated energy does NOT include kinetic
+energy removed by the <I>zero</I> flag. LAMMPS will print a warning when
+both options are active.
+</P>
+<P>The keyword <I>zero</I> can be used to eliminate drift due to the
 thermostat. Because the random forces on different atoms are
 independent, they do not sum exactly to zero.  As a result, this fix
 applies a small random force to the entire system, and the
 center-of-mass of the system undergoes a slow random walk.  If the
-keyword <em>zero</em> is set to <em>yes</em>, the total random force is set exactly
+keyword <I>zero</I> is set to <I>yes</I>, the total random force is set exactly
 to zero by subtracting off an equal part of it from each atom in the
 group.  As a result, the center-of-mass of a system with zero initial
-momentum will not drift over time.</p>
-<p>The keyword <em>gjf</em> can be used to run the <a class="reference internal" href="#gronbech-jensen"><span>Gronbech-Jensen/Farago</span></a> time-discretization of the Langevin model.  As
+momentum will not drift over time.
+</P>
+<P>The keyword <I>gjf</I> can be used to run the <A HREF = "#Gronbech-Jensen">Gronbech-Jensen/Farago
+</A> time-discretization of the Langevin model.  As
 described in the papers cited below, the purpose of this method is to
 enable longer timesteps to be used (up to the numerical stability
 limit of the integrator), while still producing the correct Boltzmann
 distribution of atom positions.  It is implemented within LAMMPS, by
 changing how the the random force is applied so that it is composed of
 the average of two random forces representing half-contributions from
-the previous and current time intervals.</p>
-<p>In common with all methods based on Verlet integration, the
+the previous and current time intervals.  
+</P>
+<P>In common with all methods based on Verlet integration, the
 discretized velocities generated by this method in conjunction with
 velocity-Verlet time integration are not exactly conjugate to the
 positions.  As a result the temperature (computed from the discretized
 velocities) will be systematically lower than the target temperature,
 by a small amount which grows with the timestep.  Nonetheless, the
 distribution of atom positions will still be consistent with the
-target temperature.</p>
-<p>As an example of using the <em>gjf</em> keyword, for molecules containing C-H
+target temperature.
+</P>
+<P>As an example of using the <I>gjf</I> keyword, for molecules containing C-H
 bonds, configurational properties generated with dt = 2.5 fs and tdamp
 = 100 fs are indistinguishable from dt = 0.5 fs.  Because the velocity
 distribution systematically decreases with increasing timestep, the
 method should not be used to generate properties that depend on the
 velocity distribution, such as the velocity autocorrelation function
 (VACF). In this example, the velocity distribution at dt = 2.5fs
-generates an average temperature of 220 K, instead of 300 K.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+generates an average temperature of 220 K, instead of 300 K.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Because the state of the random number generator
-is not saved in restart files, this means you cannot do &#8220;exact&#8221;
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  Because the state of the random number generator
+is not saved in restart files, this means you cannot do "exact"
 restarts with this fix, where the simulation continues on the same as
 if no restart had taken place.  However, in a statistical sense, a
-restarted simulation should produce the same behavior.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> option is supported by this
-fix.  You can use it to assign a temperature <a class="reference internal" href="compute.html"><em>compute</em></a>
+restarted simulation should produce the same behavior.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
+fix.  You can use it to assign a temperature <A HREF = "compute.html">compute</A>
 you have defined to this fix which will be used in its thermostatting
 procedure, as described above.  For consistency, the group used by
-this fix and by the compute should be the same.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
+this fix and by the compute should be the same.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
 fix to add the energy change induced by Langevin thermostatting to the
-system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.  Note that use of this option requires
-setting the <em>tally</em> keyword to <em>yes</em>.</p>
-<p>This fix computes a global scalar which can be accessed by various
-<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
+system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
+output</A>.  Note that use of this option requires
+setting the <I>tally</I> keyword to <I>yes</I>.
+</P>
+<P>This fix computes a global scalar which can be accessed by various
+<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
 cummulative energy change due to this fix.  The scalar value
-calculated by this fix is &#8220;extensive&#8221;.  Note that calculation of this
-quantity requires setting the <em>tally</em> keyword to <em>yes</em>.</p>
-<p>This fix can ramp its target temperature over multiple runs, using the
-<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
-<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
-<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="pair_dpd.html"><em>pair_style dpd/tstat</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are angmom = no, omega = no, scale = 1.0 for all
-types, tally = no, zero = no, gjf = no.</p>
-<hr class="docutils" />
-<p id="dunweg"><strong>(Dunweg)</strong> Dunweg and Paul, Int J of Modern Physics C, 2, 817-27 (1991).</p>
-<p id="schneider"><strong>(Schneider)</strong> Schneider and Stoll, Phys Rev B, 17, 1302 (1978).</p>
-<p id="gronbech-jensen"><strong>(Gronbech-Jensen)</strong> Gronbech-Jensen and Farago, Mol Phys, 111, 983
-(2013); Gronbech-Jensen, Hayre, and Farago, Comp Phys Comm,
-185, 524 (2014)</p>
-</div>
-</div>
+calculated by this fix is "extensive".  Note that calculation of this
+quantity requires setting the <I>tally</I> keyword to <I>yes</I>.
+</P>
+<P>This fix can ramp its target temperature over multiple runs, using the
+<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
+<A HREF = "run.html">run</A> command for details of how to do this.
+</P>
+<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>, <A HREF = "fix_viscous.html">fix
+viscous</A>, <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "pair_dpd.html">pair_style
+dpd/tstat</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are angmom = no, omega = no, scale = 1.0 for all
+types, tally = no, zero = no, gjf = no.
+</P>
+<HR>
 
+<A NAME = "Dunweg"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Dunweg)</B> Dunweg and Paul, Int J of Modern Physics C, 2, 817-27 (1991).
+</P>
+<A NAME = "Schneider"></A>
 
-  <hr/>
+<P><B>(Schneider)</B> Schneider and Stoll, Phys Rev B, 17, 1302 (1978).
+</P>
+<A NAME = "Gronbech-Jensen"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-        var DOCUMENTATION_OPTIONS = {
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-      <script type="text/javascript" src="_static/jquery.js"></script>
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\ No newline at end of file
+<P><B>(Gronbech-Jensen)</B> Gronbech-Jensen and Farago, Mol Phys, 111, 983
+(2013); Gronbech-Jensen, Hayre, and Farago, Comp Phys Comm, 
+185, 524 (2014)
+</P>
+</HTML>
diff --git a/doc/fix_langevin_drude.html b/doc/fix_langevin_drude.html
index b181e27176..a118f323c6 100644
--- a/doc/fix_langevin_drude.html
+++ b/doc/fix_langevin_drude.html
@@ -1,434 +1,280 @@
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-  <div class="section" id="fix-langevin-drude-command">
-<span id="index-0"></span><h1>fix langevin/drude command<a class="headerlink" href="#fix-langevin-drude-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID langevin/drude Tcom damp_com seed_com Tdrude damp_drude seed_drude keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>langevin/drude = style name of this fix command</li>
-<li>Tcom = desired temperature of the centers of mass (temperature units)</li>
-<li>damp_com = damping parameter for the thermostat on centers of mass (time units)</li>
-<li>seed_com = random number seed to use for white noise of the thermostat on centers of mass (positive integer)</li>
-<li>Tdrude = desired temperature of the Drude oscillators (temperature units)</li>
-<li>damp_drude = damping parameter for the thermostat on Drude oscillators (time units)</li>
-<li>seed_drude = random number seed to use for white noise of the thermostat on Drude oscillators (positive integer)</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>zero</em></li>
-</ul>
-<pre class="literal-block">
-<em>zero</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = do not set total random force on centers of mass to zero
-    <em>yes</em> = set total random force on centers of mass to zero
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 3 all langevin/drude 300.0 100.0 19377 1.0 20.0 83451
-fix 1 all langevin/drude 298.15 100.0 19377 5.0 10.0 83451 zero yes
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Apply two Langevin thermostats as described in <a class="reference internal" href="tutorial_drude.html#jiang"><span>(Jiang)</span></a> for
+
+
+<HR>
+
+<H3>fix langevin/drude command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID langevin/drude Tcom damp_com seed_com Tdrude damp_drude seed_drude keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>langevin/drude = style name of this fix command 
+
+<LI>Tcom = desired temperature of the centers of mass (temperature units) 
+
+<LI>damp_com = damping parameter for the thermostat on centers of mass (time units) 
+
+<LI>seed_com = random number seed to use for white noise of the thermostat on centers of mass (positive integer) 
+
+<LI>Tdrude = desired temperature of the Drude oscillators (temperature units) 
+
+<LI>damp_drude = damping parameter for the thermostat on Drude oscillators (time units) 
+
+<LI>seed_drude = random number seed to use for white noise of the thermostat on Drude oscillators (positive integer) 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>zero</I> 
+
+<PRE>  <I>zero</I> value = <I>no</I> or <I>yes</I>
+    <I>no</I> = do not set total random force on centers of mass to zero
+    <I>yes</I> = set total random force on centers of mass to zero 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 3 all langevin/drude 300.0 100.0 19377 1.0 20.0 83451
+fix 1 all langevin/drude 298.15 100.0 19377 5.0 10.0 83451 zero yes 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Apply two Langevin thermostats as described in <A HREF = "#Jiang">(Jiang)</A> for
 thermalizing the reduced degrees of freedom of Drude oscillators.
-This link describes how to use the <a class="reference internal" href="tutorial_drude.html"><em>thermalized Drude oscillator model</em></a> in LAMMPS and polarizable models in LAMMPS
-are discussed in <a class="reference internal" href="Section_howto.html#howto-25"><span>this Section</span></a>.</p>
-<p>Drude oscillators are a way to simulate polarizables atoms, by
+This link describes how to use the <A HREF = "tutorial_drude.html">thermalized Drude oscillator
+model</A> in LAMMPS and polarizable models in LAMMPS
+are discussed in <A HREF = "Section_howto.html#howto_25">this Section</A>.
+</P>
+<P>Drude oscillators are a way to simulate polarizables atoms, by
 splitting them into a core and a Drude particle bound by a harmonic
 bond.  The thermalization works by transforming the particles degrees
 of freedom by these equations.  In these equations upper case denotes
 atomic or center of mass values and lower case denotes Drude particle
 or dipole values. Primes denote the transformed (reduced) values,
-while bare letters denote the original values.</p>
-<p>Velocities:
-begin{equation} V&#8217; = frac {M, V + m, v} {M&#8217;} end{equation}
-begin{equation} v&#8217; = v - V end{equation}
+while bare letters denote the original values.
+</P>
+Velocities:
+\begin{equation} V' = \frac {M\, V + m\, v} {M'} \end{equation}
+\begin{equation} v' = v - V \end{equation}
 Masses:
-begin{equation} M&#8217; = M + m end{equation}
-begin{equation} m&#8217; = frac {M, m } {M&#8217;} end{equation}
+\begin{equation} M' = M + m \end{equation}
+\begin{equation} m' = \frac {M\, m } {M'} \end{equation}
 The Langevin forces are computed as
-begin{equation} F&#8217; = - frac {M&#8217;} {mathtt{damp_com}}, V&#8217; + F_r&#8217; end{equation}
-begin{equation} f&#8217; = - frac {m&#8217;} {mathtt{damp_drude}}, v&#8217; + f_r&#8217; end{equation}
-(F_r&#8217;) is a random force proportional to
-(sqrt { frac {2, k_B mathtt{Tcom}, m&#8217;}</p>
-<blockquote>
-<div><blockquote>
-<div>{mathrm dt, mathtt{damp_com} }</div></blockquote>
-<p>} ).</p>
-</div></blockquote>
-<p>(f_r&#8217;) is a random force proportional to
-(sqrt { frac {2, k_B mathtt{Tdrude}, m&#8217;}</p>
-<blockquote>
-<div><blockquote>
-<div>{mathrm dt, mathtt{damp_drude} }</div></blockquote>
-<p>} ).</p>
-</div></blockquote>
-<p>Then the real forces acting on the particles are computed from the inverse
+\begin{equation} F' = - \frac {M'} {\mathtt{damp\_com}}\, V' + F_r' \end{equation}
+\begin{equation} f' = - \frac {m'} {\mathtt{damp\_drude}}\, v' + f_r' \end{equation}
+\(F_r'\) is a random force proportional to 
+\(\sqrt { \frac {2\, k_B \mathtt{Tcom}\, m'} 
+                 {\mathrm dt\, \mathtt{damp\_com} } 
+        } \). 
+<BR>
+\(f_r'\) is a random force proportional to 
+\(\sqrt { \frac {2\, k_B \mathtt{Tdrude}\, m'} 
+                 {\mathrm dt\, \mathtt{damp\_drude} } 
+        } \). 
+<BR>
+<P>Then the real forces acting on the particles are computed from the inverse 
 transform:
-begin{equation} F = frac M {M&#8217;}, F&#8217; - f&#8217; end{equation}
-begin{equation} f = frac m {M&#8217;}, F&#8217; + f&#8217; end{equation}</p>
-<p>This fix also thermostates non-polarizable atoms in the group at
-temperature <em>Tcom</em>, as if they had a massless Drude partner.  The
+\begin{equation} F = \frac M {M'}\, F' - f' \end{equation}
+\begin{equation} f = \frac m {M'}\, F' + f' \end{equation}
+</P>
+<P>This fix also thermostates non-polarizable atoms in the group at
+temperature <I>Tcom</I>, as if they had a massless Drude partner.  The
 Drude particles themselves need not be in the group. The center of
 mass and the dipole are thermostated iff the core atom is in the
-group.</p>
-<p>Note that the thermostat effect of this fix is applied to only the
+group.
+</P>
+<P>Note that the thermostat effect of this fix is applied to only the
 translational degrees of freedom of the particles, which is an
 important consideration if finite-size particles, which have
 rotational degrees of freedom, are being thermostated. The
 translational degrees of freedom can also have a bias velocity removed
-from them before thermostating takes place; see the description below.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Like the <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> command,
+from them before thermostating takes place; see the description below.
+</P>
+<P>IMPORTANT NOTE: Like the <A HREF = "fix_langevin.html">fix langevin</A> command,
 this fix does NOT perform time integration. It only modifies forces to
 effect thermostating. Thus you must use a separate time integration
-fix, like <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> or <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> to actually
+fix, like <A HREF = "fix_nve.html">fix nve</A> or <A HREF = "fix_nh.html">fix nph</A> to actually
 update the velocities and positions of atoms using the modified
 forces.  Likewise, this fix should not normally be used on atoms that
-also have their temperature controlled by another fix - e.g. by <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> or <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a> commands.</p>
-</div>
-<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
+also have their temperature controlled by another fix - e.g. by <A HREF = "fix_nh.html">fix
+nvt</A> or <A HREF = "fix_temp_rescale.html">fix temp/rescale</A> commands.
+</P>
+<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostating.</p>
-<hr class="docutils" />
-<p>This fix requires each atom know whether it is a Drude particle or
-not.  You must therefore use the <a class="reference internal" href="fix_drude.html"><em>fix drude</em></a> command to
-specify the Drude status of each atom type.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">only the Drude core atoms need to be in the group
+thermostating.
+</P>
+<HR>
+
+<P>This fix requires each atom know whether it is a Drude particle or
+not.  You must therefore use the <A HREF = "fix_drude.html">fix drude</A> command to
+specify the Drude status of each atom type.
+</P>
+<P>IMPORTANT NOTE: only the Drude core atoms need to be in the group
 specified for this fix. A Drude electron will be transformed together
 with its cores even if it is not itself in the group.  It is safe to
 include Drude electrons or non-polarizable atoms in the group. The
 non-polarizable atoms will simply not be thermostatted as if they had
-a massless Drude partner (electron).</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Ghost atoms need to know their velocity for this fix
-to act correctly.  You must use the <a class="reference internal" href="comm_modify.html"><em>comm_modify</em></a>
-command to enable this, e.g.</p>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>comm_modify vel yes
-</pre></div>
-</div>
-<hr class="docutils" />
-<p><em>Tcom</em> is the target temperature of the centers of mass, which would
-be used to thermostate the non-polarizable atoms.  <em>Tdrude</em> is the
+a massless Drude partner (electron).
+</P>
+<P>IMPORTANT NOTE: Ghost atoms need to know their velocity for this fix
+to act correctly.  You must use the <A HREF = "comm_modify.html">comm_modify</A>
+command to enable this, e.g.
+</P>
+<PRE>comm_modify vel yes 
+</PRE>
+<HR>
+
+<P><I>Tcom</I> is the target temperature of the centers of mass, which would
+be used to thermostate the non-polarizable atoms.  <I>Tdrude</I> is the
 (normally low) target temperature of the core-Drude particle pairs
-(dipoles).  <em>Tcom</em> and <em>Tdrude</em> can be specified as an equal-style
-<a class="reference internal" href="variable.html"><em>variable</em></a>.  If the value is a variable, it should be
+(dipoles).  <I>Tcom</I> and <I>Tdrude</I> can be specified as an equal-style
+<A HREF = "variable.html">variable</A>.  If the value is a variable, it should be
 specified as v_name, where name is the variable name. In this case,
 the variable will be evaluated each timestep, and its value used to
-determine the target temperature.</p>
-<p>Equal-style variables can specify formulas with various mathematical
-functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
+determine the target temperature.
+</P>
+<P>Equal-style variables can specify formulas with various mathematical
+functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
 keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent temperature.</p>
-<p>Like other fixes that perform thermostating, this fix can be used with
-<a class="reference internal" href="compute.html"><em>compute commands</em></a> that remove a &#8220;bias&#8221; from the atom
+time.  Thus it is easy to specify a time-dependent temperature.
+</P>
+<P>Like other fixes that perform thermostating, this fix can be used with
+<A HREF = "compute.html">compute commands</A> that remove a "bias" from the atom
 velocities.  E.g. removing the center-of-mass velocity from a group of
 atoms.  This is not done by default, but only if the
-<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command is used to assign a temperature
+<A HREF = "fix_modify.html">fix_modify</A> command is used to assign a temperature
 compute to this fix that includes such a bias term.  See the doc pages
-for individual <a class="reference internal" href="compute.html"><em>compute commands</em></a> to determine which ones
+for individual <A HREF = "compute.html">compute commands</A> to determine which ones
 include a bias.  In this case, the thermostat works in the following
 manner: bias is removed from each atom, thermostating is performed on
 the remaining thermal degrees of freedom, and the bias is added back
-in.  NOTE: this feature has not been tested.</p>
-<p>Note: The temperature thermostating the core-Drude particle pairs
+in.  NOTE: this feature has not been tested.
+</P>
+<P>Note: The temperature thermostating the core-Drude particle pairs
 should be chosen low enough, so as to mimic as closely as possible the
 self-consistent minimization. It must however be high enough, so that
 the dipoles can follow the local electric field exerted by the
 neighbouring atoms. The optimal value probably depends on the
 temperature of the centers of mass and on the mass of the Drude
-particles.</p>
-<p><em>damp_com</em> is the characteristic time for reaching thermal equilibrium
+particles.
+</P>
+<P><I>damp_com</I> is the characteristic time for reaching thermal equilibrium
 of the centers of mass.  For example, a value of 100.0 means to relax
 the temperature of the centers of mass in a timespan of (roughly) 100
-time units (tau or fmsec or psec - see the <a class="reference internal" href="units.html"><em>units</em></a>
-command).  <em>damp_drude</em> is the characteristic time for reaching
-thermal equilibrium of the dipoles. It is typically a few timesteps.</p>
-<p>The number <em>seed_com</em> and <em>seed_drude</em> are positive integers. They set
+time units (tau or fmsec or psec - see the <A HREF = "units.html">units</A>
+command).  <I>damp_drude</I> is the characteristic time for reaching
+thermal equilibrium of the dipoles. It is typically a few timesteps.
+</P>
+<P>The number <I>seed_com</I> and <I>seed_drude</I> are positive integers. They set
 the seeds of the Marsaglia random number generators used for
 generating the random forces on centers of mass and on the
 dipoles. Each processor uses the input seed to generate its own unique
 seed and its own stream of random numbers.  Thus the dynamics of the
 system will not be identical on two runs on different numbers of
-processors.</p>
-<p>The keyword <em>zero</em> can be used to eliminate drift due to the
+processors.
+</P>
+<P>The keyword <I>zero</I> can be used to eliminate drift due to the
 thermostat on centers of mass. Because the random forces on different
 centers of mass are independent, they do not sum exactly to zero.  As
 a result, this fix applies a small random force to the entire system,
 and the momentum of the total center of mass of the system undergoes a
-slow random walk.  If the keyword <em>zero</em> is set to <em>yes</em>, the total
+slow random walk.  If the keyword <I>zero</I> is set to <I>yes</I>, the total
 random force on the centers of mass is set exactly to zero by
 subtracting off an equal part of it from each center of mass in the
 group. As a result, the total center of mass of a system with zero
-initial momentum will not drift over time.</p>
-<p>The actual temperatures of cores and Drude particles, in
+initial momentum will not drift over time.
+</P>
+<P>The actual temperatures of cores and Drude particles, in
 center-of-mass and relatice coordinates, respectively, can be
-calculated using the <a class="reference internal" href="compute_temp_drude.html"><em>compute temp/drude</em></a>
-command.</p>
-<hr class="docutils" />
-<p>Usage example for rigid bodies in the NPT ensemble:</p>
-<div class="highlight-python"><div class="highlight"><pre>comm_modify vel yes
+calculated using the <A HREF = "compute_temp_drude.html">compute temp/drude</A>
+command.
+</P>
+<HR>
+
+<P>Usage example for rigid bodies in the NPT ensemble:
+</P>
+<PRE>comm_modify vel yes
 fix TEMP all langevin/drude 300. 100. 1256 1. 20. 13977 zero yes
 fix NPH ATOMS rigid/nph/small molecule iso 1. 1. 500.
 fix NVE DRUDES nve
-thermo_style custom step cpu etotal ke pe ebond ecoul elong press vol temp c_TATOM c_TDRUDE f_TEMP[1] f_TEMP[2]
-</pre></div>
-</div>
-<p>Comments:</p>
-<ul class="simple">
-<li>Drude particles should not be in the rigid group, otherwise the Drude</li>
-<li>oscillators will be frozen and the system will lose its</li>
-<li>polarizability.  <em>zero yes</em> avoids a drift of the center of mass of</li>
-<li>the system, but is a bit slower.  use two different random seeds to</li>
-<li>avoid unphysical correlations.  temperature is controlled by the fix</li>
-<li><em>langevin/drude</em>, so the time-integration fixes do not thermostate.</li>
-<li>don&#8217;t forget to time-integrate both cores and Drude particles.</li>
-<li>pressure is time-integrated only once by using <em>nve</em> for Drude</li>
-<li>particles and <em>nph</em> for atoms/cores (or vice versa). Do not use <em>nph</em></li>
-<li>for both.  contrary to the alternative thermostating using Nose-Hoover</li>
-<li>thermostat fix <em>npt</em> and fix <em>drude/transform</em>, the <em>fix_modify</em></li>
-<li>command is not required here, because the fix <em>nph</em> computes the</li>
-<li>global pressure even if its group is <em>ATOMS</em>. This is what we want. If</li>
-<li>we thermostated <em>ATOMS</em> using <em>npt</em>, the pressure should be the global</li>
-<li>one, but the temperature should be only that of the cores. That&#8217;s why</li>
-<li>the command <em>fix_modify</em> should be called in that case.  f_TEMP[1]</li>
-<li>and f_TEMP[2] contain the reduced temperatures of the cores/atoms</li>
-<li>and of the Drude particles (see below). They should be 300. and 1. on</li>
-<li>average here.</li>
-</ul>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Because the state of the random number generator
-is not saved in restart files, this means you cannot do &#8220;exact&#8221;
+thermo_style custom step cpu etotal ke pe ebond ecoul elong press vol temp c_TATOM c_TDRUDE f_TEMP[1] f_TEMP[2] 
+</PRE>
+<P>Comments:
+</P>
+<UL><LI>Drude particles should not be in the rigid group, otherwise the Drude
+<LI>oscillators will be frozen and the system will lose its
+<LI>polarizability.  <I>zero yes</I> avoids a drift of the center of mass of
+<LI>the system, but is a bit slower.  use two different random seeds to
+<LI>avoid unphysical correlations.  temperature is controlled by the fix
+<LI><I>langevin/drude</I>, so the time-integration fixes do not thermostate.
+<LI>don't forget to time-integrate both cores and Drude particles.
+<LI>pressure is time-integrated only once by using <I>nve</I> for Drude
+<LI>particles and <I>nph</I> for atoms/cores (or vice versa). Do not use <I>nph</I>
+<LI>for both.  contrary to the alternative thermostating using Nose-Hoover
+<LI>thermostat fix <I>npt</I> and fix <I>drude/transform</I>, the <I>fix_modify</I>
+<LI>command is not required here, because the fix <I>nph</I> computes the
+<LI>global pressure even if its group is <I>ATOMS</I>. This is what we want. If
+<LI>we thermostated <I>ATOMS</I> using <I>npt</I>, the pressure should be the global
+<LI>one, but the temperature should be only that of the cores. That's why
+<LI>the command <I>fix_modify</I> should be called in that case.  f_TEMP[1]
+<LI>and f_TEMP[2] contain the reduced temperatures of the cores/atoms
+<LI>and of the Drude particles (see below). They should be 300. and 1. on
+<LI>average here. 
+</UL>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  Because the state of the random number generator
+is not saved in restart files, this means you cannot do "exact"
 restarts with this fix, where the simulation continues on the same as
 if no restart had taken place.  However, in a statistical sense, a
-restarted simulation should produce the same behavior.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> option is supported by this
-fix.  You can use it to assign a temperature <a class="reference internal" href="compute.html"><em>compute</em></a>
+restarted simulation should produce the same behavior.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
+fix.  You can use it to assign a temperature <A HREF = "compute.html">compute</A>
 you have defined to this fix which will be used in its thermostating
 procedure, as described above. For consistency, the group used by the
-compute should include the group of this fix and the Drude particles.</p>
-<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>,
-<a class="reference internal" href="fix_drude.html"><em>fix drude</em></a>,
-<a class="reference internal" href="fix_drude_transform.html"><em>fix drude/transform</em></a>,
-<a class="reference internal" href="compute_temp_drude.html"><em>compute temp/drude</em></a>,
-<a class="reference internal" href="pair_thole.html"><em>pair_style thole</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are zero = no.</p>
-<hr class="docutils" />
-<p id="jiang"><strong>(Jiang)</strong> Jiang, Hardy, Phillips, MacKerell, Schulten, and Roux, J
-Phys Chem Lett, 2, 87-92 (2011).</p>
-</div>
-</div>
+compute should include the group of this fix and the Drude particles.
+</P>
+<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_langevin.html">fix langevin</A>,
+<A HREF = "fix_drude.html">fix drude</A>,
+<A HREF = "fix_drude_transform.html">fix drude/transform</A>,
+<A HREF = "compute_temp_drude.html">compute temp/drude</A>,
+<A HREF = "pair_thole.html">pair_style thole</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are zero = no.
+</P>
+<HR>
 
+<A NAME = "Jiang"></A>
 
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-    <script type="text/javascript" src="_static/js/theme.js"></script>
-  
-
-  
-  
-  <script type="text/javascript">
-      jQuery(function () {
-          SphinxRtdTheme.StickyNav.enable();
-      });
-  </script>
-   
-
-</body>
-</html>
\ No newline at end of file
+<P><B>(Jiang)</B> Jiang, Hardy, Phillips, MacKerell, Schulten, and Roux, J
+Phys Chem Lett, 2, 87-92 (2011).
+</P>
+</HTML>
diff --git a/doc/fix_langevin_eff.html b/doc/fix_langevin_eff.html
index 8b06af1be4..c2b8617da9 100644
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@@ -1,290 +1,128 @@
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-            
-  <div class="section" id="fix-langevin-eff-command">
-<span id="index-0"></span><h1>fix langevin/eff command<a class="headerlink" href="#fix-langevin-eff-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID langevin/eff Tstart Tstop damp seed keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>langevin/eff = style name of this fix command</li>
-<li>Tstart,Tstop = desired temperature at start/end of run (temperature units)</li>
-<li>damp = damping parameter (time units)</li>
-<li>seed = random number seed to use for white noise (positive integer)</li>
-<li>zero or more keyword/value pairs may be appended</li>
-</ul>
-<pre class="literal-block">
-keyword = <em>scale</em> or <em>tally</em> or <em>zero</em>
-  <em>scale</em> values = type ratio
+
+
+<HR>
+
+<H3>fix langevin/eff command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID langevin/eff Tstart Tstop damp seed keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>langevin/eff = style name of this fix command 
+
+<LI>Tstart,Tstop = desired temperature at start/end of run (temperature units) 
+
+<LI>damp = damping parameter (time units) 
+
+<LI>seed = random number seed to use for white noise (positive integer) 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<PRE>keyword = <I>scale</I> or <I>tally</I> or <I>zero</I>
+  <I>scale</I> values = type ratio
     type = atom type (1-N)
     ratio = factor by which to scale the damping coefficient
-  <em>tally</em> values = <em>no</em> or <em>yes</em>
-    <em>no</em> = do not tally the energy added/subtracted to atoms
-    <em>yes</em> = do tally the energy added/subtracted to atoms
-</pre>
-<pre class="literal-block">
-<em>zero</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = do not set total random force to zero
-    <em>yes</em> = set total random force to zero
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 3 boundary langevin/eff 1.0 1.0 10.0 699483
-fix 1 all langevin/eff 1.0 1.1 10.0 48279 scale 3 1.5
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Apply a Langevin thermostat as described in <a class="reference internal" href="#schneider"><span>(Schneider)</span></a>
-to a group of nuclei and electrons in the <a class="reference internal" href="pair_eff.html"><em>electron force field</em></a> model.  Used with <a class="reference internal" href="fix_nve_eff.html"><em>fix nve/eff</em></a>,
+  <I>tally</I> values = <I>no</I> or <I>yes</I>
+    <I>no</I> = do not tally the energy added/subtracted to atoms
+    <I>yes</I> = do tally the energy added/subtracted to atoms 
+</PRE>
+<PRE>  <I>zero</I> value = <I>no</I> or <I>yes</I>
+    <I>no</I> = do not set total random force to zero
+    <I>yes</I> = set total random force to zero 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 3 boundary langevin/eff 1.0 1.0 10.0 699483
+fix 1 all langevin/eff 1.0 1.1 10.0 48279 scale 3 1.5 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Apply a Langevin thermostat as described in <A HREF = "#Schneider">(Schneider)</A>
+to a group of nuclei and electrons in the <A HREF = "pair_eff.html">electron force
+field</A> model.  Used with <A HREF = "fix_nve_eff.html">fix nve/eff</A>,
 this command performs Brownian dynamics (BD), since the total force on
-each atom will have the form:</p>
-<div class="highlight-python"><div class="highlight"><pre>F = Fc + Ff + Fr
+each atom will have the form:
+</P>
+<PRE>F = Fc + Ff + Fr
 Ff = - (m / damp) v
-Fr is proportional to sqrt(Kb T m / (dt damp))
-</pre></div>
-</div>
-<p>Fc is the conservative force computed via the usual inter-particle
-interactions (<a class="reference internal" href="pair_style.html"><em>pair_style</em></a>).</p>
-<p>The Ff and Fr terms are added by this fix on a per-particle basis.</p>
-<p>The operation of this fix is exactly like that described by the <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> command, except that the thermostatting
+Fr is proportional to sqrt(Kb T m / (dt damp)) 
+</PRE>
+<P>Fc is the conservative force computed via the usual inter-particle
+interactions (<A HREF = "pair_style.html">pair_style</A>).
+</P>
+<P>The Ff and Fr terms are added by this fix on a per-particle basis.
+</P>
+<P>The operation of this fix is exactly like that described by the <A HREF = "fix_langevin.html">fix
+langevin</A> command, except that the thermostatting
 is also applied to the radial electron velocity for electron
-particles.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Because the state of the random number generator
-is not saved in restart files, this means you cannot do &#8220;exact&#8221;
+particles.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  Because the state of the random number generator
+is not saved in restart files, this means you cannot do "exact"
 restarts with this fix, where the simulation continues on the same as
 if no restart had taken place.  However, in a statistical sense, a
-restarted simulation should produce the same behavior.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> option is supported by this
-fix.  You can use it to assign a temperature <a class="reference internal" href="compute.html"><em>compute</em></a>
+restarted simulation should produce the same behavior.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
+fix.  You can use it to assign a temperature <A HREF = "compute.html">compute</A>
 you have defined to this fix which will be used in its thermostatting
 procedure, as described above.  For consistency, the group used by
-this fix and by the compute should be the same.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
+this fix and by the compute should be the same.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
 fix to add the energy change induced by Langevin thermostatting to the
-system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.  Note that use of this option requires
-setting the <em>tally</em> keyword to <em>yes</em>.</p>
-<p>This fix computes a global scalar which can be accessed by various
-<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
+system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
+output</A>.  Note that use of this option requires
+setting the <I>tally</I> keyword to <I>yes</I>.
+</P>
+<P>This fix computes a global scalar which can be accessed by various
+<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
 cummulative energy change due to this fix.  The scalar value
-calculated by this fix is &#8220;extensive&#8221;.  Note that calculation of this
-quantity requires setting the <em>tally</em> keyword to <em>yes</em>.</p>
-<p>This fix can ramp its target temperature over multiple runs, using the
-<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
-<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
-<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-<p>This fix is part of the USER-EFF package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are scale = 1.0 for all types and tally = no.</p>
-<hr class="docutils" />
-<p id="dunweg"><strong>(Dunweg)</strong> Dunweg and Paul, Int J of Modern Physics C, 2, 817-27 (1991).</p>
-<p id="schneider"><strong>(Schneider)</strong> Schneider and Stoll, Phys Rev B, 17, 1302 (1978).</p>
-</div>
-</div>
+calculated by this fix is "extensive".  Note that calculation of this
+quantity requires setting the <I>tally</I> keyword to <I>yes</I>.
+</P>
+<P>This fix can ramp its target temperature over multiple runs, using the
+<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
+<A HREF = "run.html">run</A> command for details of how to do this.
+</P>
+<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P>This fix is part of the USER-EFF package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_langevin.html">fix langevin</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are scale = 1.0 for all types and tally = no.
+</P>
+<HR>
 
+<A NAME = "Dunweg"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Dunweg)</B> Dunweg and Paul, Int J of Modern Physics C, 2, 817-27 (1991).
+</P>
+<A NAME = "Schneider"></A>
 
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\ No newline at end of file
+<P><B>(Schneider)</B> Schneider and Stoll, Phys Rev B, 17, 1302 (1978). 
+</P>
+</HTML>
diff --git a/doc/fix_lb_fluid.html b/doc/fix_lb_fluid.html
index 563c6d687f..090c688753 100644
--- a/doc/fix_lb_fluid.html
+++ b/doc/fix_lb_fluid.html
@@ -1,222 +1,126 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-  <div class="section" id="fix-lb-fluid-command">
-<span id="index-0"></span><h1>fix lb/fluid command<a class="headerlink" href="#fix-lb-fluid-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID lb/fluid nevery LBtype viscosity density keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>lb/fluid = style name of this fix command</li>
-<li>nevery = update the lattice-Boltzmann fluid every this many timesteps</li>
-<li>LBtype = 1 to use the standard finite difference LB integrator,
-2 to use the LB integrator of <a class="reference internal" href="#ollila"><span>Ollila et al.</span></a></li>
-<li>viscosity = the fluid viscosity (units of mass/(time*length)).</li>
-<li>density = the fluid density.</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>setArea</em> or <em>setGamma</em> or <em>scaleGamma</em> or <em>dx</em> or <em>dm</em> or <em>a0</em> or <em>noise</em> or <em>calcforce</em> or <em>trilinear</em> or <em>D3Q19</em> or <em>read_restart</em> or <em>write_restart</em> or <em>zwall_velocity</em> or <em>bodyforce</em> or <em>printfluid</em></li>
-</ul>
-<pre class="literal-block">
-<em>setArea</em> values = type node_area
+
+
+<HR>
+
+<H3>fix lb/fluid command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID lb/fluid nevery LBtype viscosity density keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>lb/fluid = style name of this fix command 
+
+<LI>nevery = update the lattice-Boltzmann fluid every this many timesteps 
+
+<LI>LBtype = 1 to use the standard finite difference LB integrator, 
+2 to use the LB integrator of <A HREF = "#Ollila">Ollila et al.</A> 
+
+<LI>viscosity = the fluid viscosity (units of mass/(time*length)). 
+
+<LI>density = the fluid density. 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>setArea</I> or <I>setGamma</I> or <I>scaleGamma</I> or <I>dx</I> or <I>dm</I> or <I>a0</I> or <I>noise</I> or <I>calcforce</I> or <I>trilinear</I> or <I>D3Q19</I> or <I>read_restart</I> or <I>write_restart</I> or <I>zwall_velocity</I> or <I>bodyforce</I> or <I>printfluid</I> 
+
+<PRE>  <I>setArea</I> values = type node_area
       type = atom type (1-N)
       node_area = portion of the surface area of the composite object associated with the particular atom type (used when the force coupling constant is set by default).
-  <em>setGamma</em> values = gamma
+  <I>setGamma</I> values = gamma
       gamma = user set value for the force coupling constant.
-  <em>scaleGamma</em> values = type gammaFactor
+  <I>scaleGamma</I> values = type gammaFactor
       type = atom type (1-N)
-      gammaFactor = factor to scale the <em>setGamma</em> gamma value by, for the specified atom type.
-  <em>dx</em> values = dx_LB = the lattice spacing.
-  <em>dm</em> values = dm_LB = the lattice-Boltzmann mass unit.
-  <em>a0</em> values = a_0_real = the square of the speed of sound in the fluid.
-  <em>noise</em> values = Temperature seed
-      Temperature = fluid temperature.
-      seed = random number generator seed (positive integer)
-  <em>calcforce</em> values = N forcegroup-ID
+      gammaFactor = factor to scale the <I>setGamma</I> gamma value by, for the specified atom type.    
+  <I>dx</I> values = dx_LB = the lattice spacing.
+  <I>dm</I> values = dm_LB = the lattice-Boltzmann mass unit.
+  <I>a0</I> values = a_0_real = the square of the speed of sound in the fluid.
+  <I>noise</I> values = Temperature seed 
+      Temperature = fluid temperature. 
+      seed = random number generator seed (positive integer) 
+  <I>calcforce</I> values = N forcegroup-ID 
       N = output the force and torque every N timesteps
       forcegroup-ID = ID of the particle group to calculate the force and torque of
-  <em>trilinear</em> values = none (used to switch from the default Peskin interpolation stencil to the trilinear stencil).
-  <em>D3Q19</em> values = none (used to switch from the default D3Q15, 15 velocity lattice, to the D3Q19, 19 velocity lattice).
-  <em>read_restart</em> values = restart file = name of the restart file to use to restart a fluid run.
-  <em>write_restart</em> values = N = write a restart file every N MD timesteps.
-  <em>zwall_velocity</em> values = velocity_bottom velocity_top = velocities along the y-direction of the bottom and top walls (located at z=zmin and z=zmax).
-  <em>bodyforce</em> values = bodyforcex bodyforcey bodyforcez = the x,y and z components of a constant body force added to the fluid.
-  <em>printfluid</em> values = N = print the fluid density and velocity at each grid point every N timesteps.
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all lb/fluid 1 2 1.0 1.0 setGamma 13.0 dx 4.0 dm 10.0 calcforce sphere1
-fix 1 all lb/fluid 1 1 1.0 0.0009982071 setArea 1 1.144592082 dx 2.0 dm 0.3 trilinear noise 300.0 8979873
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Implement a lattice-Boltzmann fluid on a uniform mesh covering the LAMMPS
-simulation domain.  The MD particles described by <em>group-ID</em> apply a velocity
-dependent force to the fluid.</p>
-<p>The lattice-Boltzmann algorithm solves for the fluid motion governed by
-the Navier Stokes equations,</p>
-<img alt="_images/fix_lb_fluid_navierstokes.jpg" class="align-center" src="_images/fix_lb_fluid_navierstokes.jpg" />
-<p>with,</p>
-<img alt="_images/fix_lb_fluid_viscosity.jpg" class="align-center" src="_images/fix_lb_fluid_viscosity.jpg" />
-<p>where rho is the fluid density, u is the local fluid velocity, sigma
+  <I>trilinear</I> values = none (used to switch from the default Peskin interpolation stencil to the trilinear stencil).
+  <I>D3Q19</I> values = none (used to switch from the default D3Q15, 15 velocity lattice, to the D3Q19, 19 velocity lattice).
+  <I>read_restart</I> values = restart file = name of the restart file to use to restart a fluid run.
+  <I>write_restart</I> values = N = write a restart file every N MD timesteps.
+  <I>zwall_velocity</I> values = velocity_bottom velocity_top = velocities along the y-direction of the bottom and top walls (located at z=zmin and z=zmax).
+  <I>bodyforce</I> values = bodyforcex bodyforcey bodyforcez = the x,y and z components of a constant body force added to the fluid.
+  <I>printfluid</I> values = N = print the fluid density and velocity at each grid point every N timesteps. 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all lb/fluid 1 2 1.0 1.0 setGamma 13.0 dx 4.0 dm 10.0 calcforce sphere1
+fix 1 all lb/fluid 1 1 1.0 0.0009982071 setArea 1 1.144592082 dx 2.0 dm 0.3 trilinear noise 300.0 8979873 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Implement a lattice-Boltzmann fluid on a uniform mesh covering the LAMMPS 
+simulation domain.  The MD particles described by <I>group-ID</I> apply a velocity
+dependent force to the fluid.
+</P>
+<P>The lattice-Boltzmann algorithm solves for the fluid motion governed by 
+the Navier Stokes equations,
+</P>
+<CENTER><IMG SRC = "Eqs/fix_lb_fluid_navierstokes.jpg">
+</CENTER>
+<P>with,
+</P>
+<CENTER><IMG SRC = "Eqs/fix_lb_fluid_viscosity.jpg">
+</CENTER>
+<P>where rho is the fluid density, u is the local fluid velocity, sigma
 is the stress tensor, F is a local external force, and eta and Lambda
 are the shear and bulk viscosities respectively.  Here, we have
-implemented</p>
-<img alt="_images/fix_lb_fluid_stress.jpg" class="align-center" src="_images/fix_lb_fluid_stress.jpg" />
-<p>with a_0 set to 1/3 (dx/dt)^2 by default.</p>
-<p>The algorithm involves tracking the time evolution of a set of partial
+implemented
+</P>
+<CENTER><IMG SRC = "Eqs/fix_lb_fluid_stress.jpg">
+</CENTER>
+<P>with a_0 set to 1/3 (dx/dt)^2 by default.
+</P>
+<P>The algorithm involves tracking the time evolution of a set of partial
 distribution functions which evolve according to a velocity
-discretized version of the Boltzmann equation,</p>
-<img alt="_images/fix_lb_fluid_boltzmann.jpg" class="align-center" src="_images/fix_lb_fluid_boltzmann.jpg" />
-<p>where the first term on the right hand side represents a single time
+discretized version of the Boltzmann equation,
+</P>
+<CENTER><IMG SRC = "Eqs/fix_lb_fluid_boltzmann.jpg">
+</CENTER>
+<P>where the first term on the right hand side represents a single time
 relaxation towards the equilibrium distribution function, and tau is a
 parameter physically related to the viscosity.  On a technical note,
 we have implemented a 15 velocity model (D3Q15) as default; however,
 the user can switch to a 19 velocity model (D3Q19) through the use of
-the <em>D3Q19</em> keyword.  This fix provides the user with the choice of
+the <I>D3Q19</I> keyword.  This fix provides the user with the choice of
 two algorithms to solve this equation, through the specification of
-the keyword <em>LBtype</em>.  If <em>LBtype</em> is set equal to 1, the standard
-finite difference LB integrator is used.  If <em>LBtype</em> is set equal to
-2, the algorithm of <a class="reference internal" href="#ollila"><span>Ollila et al.</span></a> is used.</p>
-<p>Physical variables are then defined in terms of moments of the distribution
-functions,</p>
-<img alt="_images/fix_lb_fluid_properties.jpg" class="align-center" src="_images/fix_lb_fluid_properties.jpg" />
-<p>Full details of the lattice-Boltzmann algorithm used can be found in
-<a class="reference internal" href="fix_lb_viscous.html#mackay"><span>Mackay et al.</span></a>.</p>
-<p>The fluid is coupled to the MD particles described by <em>group-ID</em>
+the keyword <I>LBtype</I>.  If <I>LBtype</I> is set equal to 1, the standard
+finite difference LB integrator is used.  If <I>LBtype</I> is set equal to
+2, the algorithm of <A HREF = "#Ollila">Ollila et al.</A> is used.
+</P>
+<P>Physical variables are then defined in terms of moments of the distribution
+functions,
+</P>
+<CENTER><IMG SRC = "Eqs/fix_lb_fluid_properties.jpg">
+</CENTER>
+<P>Full details of the lattice-Boltzmann algorithm used can be found in
+<A HREF = "#Mackay">Mackay et al.</A>.
+</P>
+<P>The fluid is coupled to the MD particles described by <I>group-ID</I>
 through a velocity dependent force.  The contribution to the fluid
 force on a given lattice mesh site j due to MD particle alpha is
-calculated as:</p>
-<img alt="_images/fix_lb_fluid_fluidforce.jpg" class="align-center" src="_images/fix_lb_fluid_fluidforce.jpg" />
-<p>where v_n is the velocity of the MD particle, u_f is the fluid
+calculated as:
+</P>
+<CENTER><IMG SRC = "Eqs/fix_lb_fluid_fluidforce.jpg">
+</CENTER>
+<P>where v_n is the velocity of the MD particle, u_f is the fluid
 velocity interpolated to the particle location, and gamma is the force
 coupling constant.  Zeta is a weight assigned to the grid point,
 obtained by distributing the particle to the nearest lattice sites.
@@ -227,272 +131,258 @@ the Peskin stencil is seen to provide more stable results, the
 trilinear stencil may be better suited for simulation of objects close
 to walls, due to its smaller support.  Therefore, by default, the
 Peskin stencil is used; however the user may switch to the trilinear
-stencil by specifying the keyword, <em>trilinear</em>.</p>
-<p>By default, the force coupling constant, gamma, is calculated according to</p>
-<img alt="_images/fix_lb_fluid_gammadefault.jpg" class="align-center" src="_images/fix_lb_fluid_gammadefault.jpg" />
-<p>Here, m_v is the mass of the MD particle, m_u is a representative
+stencil by specifying the keyword, <I>trilinear</I>.
+</P>
+<P>By default, the force coupling constant, gamma, is calculated according to
+</P>
+<CENTER><IMG SRC = "Eqs/fix_lb_fluid_gammadefault.jpg">
+</CENTER>
+<P>Here, m_v is the mass of the MD particle, m_u is a representative
 fluid mass at the particle location, and dt_collision is a collision
-time, chosen such that tau/dt_collision = 1 (see <a class="reference internal" href="#mackay2"><span>Mackay and Denniston</span></a> for full details).  In order to calculate m_u, the
+time, chosen such that tau/dt_collision = 1 (see <A HREF = "#Mackay2">Mackay and
+Denniston</A> for full details).  In order to calculate m_u, the
 fluid density is interpolated to the MD particle location, and
 multiplied by a volume, node_area*dx_lb, where node_area represents
 the portion of the surface area of the composite object associated
 with a given MD particle.  By default, node_area is set equal to
 dx_lb*dx_lb; however specific values for given atom types can be set
-using the <em>setArea</em> keyword.</p>
-<p>The user also has the option of specifying their own value for the
+using the <I>setArea</I> keyword.
+</P>
+<P>The user also has the option of specifying their own value for the
 force coupling constant, for all the MD particles associated with the
-fix, through the use of the <em>setGamma</em> keyword.  This may be useful
-when modelling porous particles.  See <a class="reference internal" href="fix_lb_viscous.html#mackay"><span>Mackay et al.</span></a> for a
+fix, through the use of the <I>setGamma</I> keyword.  This may be useful
+when modelling porous particles.  See <A HREF = "#Mackay">Mackay et al.</A> for a
 detailed description of the method by which the user can choose an
-appropriate gamma value.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">while this fix applies the force of the particles on
+appropriate gamma value.
+</P>
+<P>IMPORTANT NOTE: while this fix applies the force of the particles on
 the fluid, it does not apply the force of the fluid to the particles.
 When the force coupling constant is set using the default method,
 there is only one option to include this hydrodynamic force on the
 particles, and that is through the use of the
-<a class="reference internal" href="fix_lb_viscous.html"><em>lb/viscous</em></a> fix.  This fix adds the hydrodynamic
+<A HREF = "fix_lb_viscous.html">lb/viscous</A> fix.  This fix adds the hydrodynamic
 force to the total force acting on the particles, after which any of
 the built-in LAMMPS integrators can be used to integrate the particle
 motion.  However, if the user specifies their own value for the force
-coupling constant, as mentioned in <a class="reference internal" href="fix_lb_viscous.html#mackay"><span>Mackay et al.</span></a>, the
+coupling constant, as mentioned in <A HREF = "#Mackay">Mackay et al.</A>, the
 built-in LAMMPS integrators may prove to be unstable.  Therefore, we
-have included our own integrators <a class="reference internal" href="fix_lb_rigid_pc_sphere.html"><em>fix lb/rigid/pc/sphere</em></a>, and <a class="reference internal" href="fix_lb_pc.html"><em>fix lb/pc</em></a>, to solve for the particle motion in these
+have included our own integrators <A HREF = "fix_lb_rigid_pc_sphere.html">fix
+lb/rigid/pc/sphere</A>, and <A HREF = "fix_lb_pc.html">fix
+lb/pc</A>, to solve for the particle motion in these
 cases.  These integrators should not be used with the
-<a class="reference internal" href="fix_lb_viscous.html"><em>lb/viscous</em></a> fix, as they add hydrodynamic forces
+<A HREF = "fix_lb_viscous.html">lb/viscous</A> fix, as they add hydrodynamic forces
 to the particles directly.  In addition, they can not be used if the
-force coupling constant has been set the default way.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">if the force coupling constant is set using the
-default method, and the <a class="reference internal" href="fix_lb_viscous.html"><em>lb/viscous</em></a> fix is NOT
+force coupling constant has been set the default way.
+</P>
+<P>IMPORTANT NOTE: if the force coupling constant is set using the
+default method, and the <A HREF = "fix_lb_viscous.html">lb/viscous</A> fix is NOT
 used to add the hydrodynamic force to the total force acting on the
 particles, this physically corresponds to a situation in which an
 infinitely massive particle is moving through the fluid (since
 collisions between the particle and the fluid do not act to change the
-particle&#8217;s velocity).  Therefore, the user should set the mass of the
+particle's velocity).  Therefore, the user should set the mass of the
 particle to be significantly larger than the mass of the fluid at the
 particle location, in order to approximate an infinitely massive
-particle (see the dragforce test run for an example).</p>
-</div>
-<hr class="docutils" />
-<p>Inside the fix, parameters are scaled by the lattice-Boltzmann
+particle (see the dragforce test run for an example).
+</P>
+<HR>
+
+<P>Inside the fix, parameters are scaled by the lattice-Boltzmann
 timestep, dt, grid spacing, dx, and mass unit, dm.  dt is set equal to
 (nevery*dt_MD), where dt_MD is the MD timestep.  By default, dm is set
 equal to 1.0, and dx is chosen so that tau/(dt) =
 (3*eta*dt)/(rho*dx^2) is approximately equal to 1.  However, the user
 has the option of specifying their own values for dm, and dx, by using
-the optional keywords <em>dm</em>, and <em>dx</em> respectively.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Care must be taken when choosing both a value for dx,
+the optional keywords <I>dm</I>, and <I>dx</I> respectively.
+</P>
+<P>IMPORTANT NOTE: Care must be taken when choosing both a value for dx,
 and a simulation domain size.  This fix uses the same subdivision of
 the simulation domain among processors as the main LAMMPS program.  In
 order to uniformly cover the simulation domain with lattice sites, the
 lengths of the individual LAMMPS subdomains must all be evenly
 divisible by dx.  If the simulation domain size is cubic, with equal
 lengths in all dimensions, and the default value for dx is used, this
-will automatically be satisfied.</p>
-</div>
-<p>Physical parameters describing the fluid are specified through
-<em>viscosity</em>, <em>density</em>, and <em>a0</em>. If the force coupling constant is
+will automatically be satisfied.
+</P>
+<P>Physical parameters describing the fluid are specified through
+<I>viscosity</I>, <I>density</I>, and <I>a0</I>. If the force coupling constant is
 set the default way, the surface area associated with the MD particles
-is specified using the <em>setArea</em> keyword.  If the user chooses to
+is specified using the <I>setArea</I> keyword.  If the user chooses to
 specify a value for the force coupling constant, this is set using the
-<em>setGamma</em> keyword.  These parameters should all be given in terms of
+<I>setGamma</I> keyword.  These parameters should all be given in terms of
 the mass, distance, and time units chosen for the main LAMMPS run, as
 they are scaled by the LB timestep, lattice spacing, and mass unit,
-inside the fix.</p>
-<hr class="docutils" />
-<p>The <em>setArea</em> keyword allows the user to associate a surface area with
+inside the fix.
+</P>
+<HR>
+
+<P>The <I>setArea</I> keyword allows the user to associate a surface area with
 a given atom type.  For example if a spherical composite object of
 radius R is represented as a spherical shell of N evenly distributed
 MD particles, all of the same type, the surface area per particle
 associated with that atom type should be set equal to 4*pi*R^2/N.
 This keyword should only be used if the force coupling constant,
-gamma, is set the default way.</p>
-<p>The <em>setGamma</em> keyword allows the user to specify their own value for
+gamma, is set the default way.
+</P>
+<P>The <I>setGamma</I> keyword allows the user to specify their own value for
 the force coupling constant, gamma, instead of using the default
-value.</p>
-<p>The <em>scaleGamma</em> keyword should be used in conjunction with the
-<em>setGamma</em> keyword, when the user wishes to specify different gamma
+value.
+</P>
+<P>The <I>scaleGamma</I> keyword should be used in conjunction with the
+<I>setGamma</I> keyword, when the user wishes to specify different gamma
 values for different atom types.  This keyword allows the user to
-scale the <em>setGamma</em> gamma value by a factor, gammaFactor, for a given
-atom type.</p>
-<p>The <em>dx</em> keyword allows the user to specify a value for the LB grid
-spacing.</p>
-<p>The <em>dm</em> keyword allows the user to specify the LB mass unit.</p>
-<p>If the <em>a0</em> keyword is used, the value specified is used for the
+scale the <I>setGamma</I> gamma value by a factor, gammaFactor, for a given
+atom type.
+</P>
+<P>The <I>dx</I> keyword allows the user to specify a value for the LB grid
+spacing.
+</P>
+<P>The <I>dm</I> keyword allows the user to specify the LB mass unit.
+</P>
+<P>If the <I>a0</I> keyword is used, the value specified is used for the
 square of the speed of sound in the fluid.  If this keyword is not
 present, the speed of sound squared is set equal to (1/3)*(dx/dt)^2.
-Setting a0 &gt; (dx/dt)^2 is not allowed, as this may lead to
-instabilities.</p>
-<p>If the <em>noise</em> keyword is used, followed by a a positive temperature
+Setting a0 > (dx/dt)^2 is not allowed, as this may lead to
+instabilities.
+</P>
+<P>If the <I>noise</I> keyword is used, followed by a a positive temperature
 value, and a positive integer random number seed, a thermal
-lattice-Boltzmann algorithm is used.  If <em>LBtype</em> is set equal to 1
+lattice-Boltzmann algorithm is used.  If <I>LBtype</I> is set equal to 1
 (i.e. the standard LB integrator is chosen), the thermal LB algorithm
-of <a class="reference internal" href="#adhikari"><span>Adhikari et al.</span></a> is used; however if <em>LBtype</em> is set
+of <A HREF = "#Adhikari">Adhikari et al.</A> is used; however if <I>LBtype</I> is set
 equal to 2 both the LB integrator, and thermal LB algorithm described
-in <a class="reference internal" href="#ollila"><span>Ollila et al.</span></a> are used.</p>
-<p>If the <em>calcforce</em> keyword is used, both the fluid force and torque
+in <A HREF = "#Ollila">Ollila et al.</A> are used.
+</P>
+<P>If the <I>calcforce</I> keyword is used, both the fluid force and torque
 acting on the specified particle group are printed to the screen every
-N timesteps.</p>
-<p>If the keyword <em>trilinear</em> is used, the trilinear stencil is used to
+N timesteps.
+</P>
+<P>If the keyword <I>trilinear</I> is used, the trilinear stencil is used to
 interpolate the particle nodes onto the fluid mesh.  By default, the
 immersed boundary method, Peskin stencil is used.  Both of these
-interpolation methods are described in <a class="reference internal" href="fix_lb_viscous.html#mackay"><span>Mackay et al.</span></a>.</p>
-<p>If the keyword <em>D3Q19</em> is used, the 19 velocity (D3Q19) lattice is
+interpolation methods are described in <A HREF = "#Mackay">Mackay et al.</A>.
+</P>
+<P>If the keyword <I>D3Q19</I> is used, the 19 velocity (D3Q19) lattice is
 used by the lattice-Boltzmann algorithm.  By default, the 15 velocity
-(D3Q15) lattice is used.</p>
-<p>If the keyword <em>write_restart</em> is used, followed by a positive
+(D3Q15) lattice is used.
+</P>
+<P>If the keyword <I>write_restart</I> is used, followed by a positive
 integer, N, a binary restart file is printed every N LB timesteps.
 This restart file only contains information about the fluid.
 Therefore, a LAMMPS restart file should also be written in order to
-print out full details of the simulation.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">When a large number of lattice grid points are used,
-the restart files may become quite large.</p>
-</div>
-<p>In order to restart the fluid portion of the simulation, the keyword
-<em>read_restart</em> is specified, followed by the name of the binary
-lb_fluid restart file to be used.</p>
-<p>If the <em>zwall_velocity</em> keyword is used y-velocities are assigned to
+print out full details of the simulation.
+</P>
+<P>IMPORTANT NOTE: When a large number of lattice grid points are used,
+the restart files may become quite large.
+</P>
+<P>In order to restart the fluid portion of the simulation, the keyword
+<I>read_restart</I> is specified, followed by the name of the binary
+lb_fluid restart file to be used.
+</P>
+<P>If the <I>zwall_velocity</I> keyword is used y-velocities are assigned to
 the lower and upper walls.  This keyword requires the presence of
 walls in the z-direction.  This is set by assigning fixed boundary
 conditions in the z-direction.  If fixed boundary conditions are
 present in the z-direction, and this keyword is not used, the walls
-are assumed to be stationary.</p>
-<p>If the <em>bodyforce</em> keyword is used, a constant body force is added to
-the fluid, defined by it&#8217;s x, y and z components.</p>
-<p>If the <em>printfluid</em> keyword is used, followed by a positive integer, N,
+are assumed to be stationary.
+</P>
+<P>If the <I>bodyforce</I> keyword is used, a constant body force is added to
+the fluid, defined by it's x, y and z components.
+</P>
+<P>If the <I>printfluid</I> keyword is used, followed by a positive integer, N, 
 the fluid densities and velocities at each lattice site are printed to the
-screen every N timesteps.</p>
-<hr class="docutils" />
-<p>For further details, as well as descriptions and results of several
-test runs, see <a class="reference internal" href="fix_lb_viscous.html#mackay"><span>Mackay et al.</span></a>.  Please include a citation to
+screen every N timesteps.
+</P>
+<HR>
+
+<P>For further details, as well as descriptions and results of several
+test runs, see <A HREF = "#Mackay">Mackay et al.</A>.  Please include a citation to
 this paper if the lb_fluid fix is used in work contributing to
-published research.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>Due to the large size of the fluid data, this fix writes it&#8217;s own
+published research.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>Due to the large size of the fluid data, this fix writes it's own
 binary restart files, if requested, independent of the main LAMMPS
-<a class="reference internal" href="restart.html"><em>binary restart files</em></a>; no information about <em>lb_fluid</em>
-is written to the main LAMMPS <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
-<p>None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options are relevant to this
+<A HREF = "restart.html">binary restart files</A>; no information about <I>lb_fluid</I>
+is written to the main LAMMPS <A HREF = "restart.html">binary restart files</A>.
+</P>
+<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
 fix.  No global or per-atom quantities are stored by this fix for
-access by various <span class="xref std std-ref">output commands</span>.  No
-parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the USER-LB package.  It is only enabled if LAMMPS
-was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>This fix can only be used with an orthogonal simulation domain.</p>
-<p>Walls have only been implemented in the z-direction.  Therefore, the
+access by various <A HREF = "Section_howto.html#4_15">output commands</A>.  No
+parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the USER-LB package.  It is only enabled if LAMMPS
+was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>This fix can only be used with an orthogonal simulation domain.
+</P>
+<P>Walls have only been implemented in the z-direction.  Therefore, the
 boundary conditions, as specified via the main LAMMPS boundary command
 must be periodic for x and y, and either fixed or periodic for z.
-Shrink-wrapped boundary conditions are not permitted with this fix.</p>
-<p>This fix must be used before any of <a class="reference internal" href="fix_lb_viscous.html"><em>fix lb/viscous</em></a>, <a class="reference internal" href="fix_lb_momentum.html"><em>fix lb/momentum</em></a>, <a class="reference internal" href="fix_lb_rigid_pc_sphere.html"><em>fix lb/rigid/pc/sphere</em></a>, and/ or <a class="reference internal" href="fix_lb_pc.html"><em>fix lb/pc</em></a> , as the fluid needs to be initialized before
+Shrink-wrapped boundary conditions are not permitted with this fix.
+</P>
+<P>This fix must be used before any of <A HREF = "fix_lb_viscous.html">fix
+lb/viscous</A>, <A HREF = "fix_lb_momentum.html">fix
+lb/momentum</A>, <A HREF = "fix_lb_rigid_pc_sphere.html">fix
+lb/rigid/pc/sphere</A>, and/ or <A HREF = "fix_lb_pc.html">fix
+lb/pc</A> , as the fluid needs to be initialized before
 any of these routines try to access its properties.  In addition, in
 order for the hydrodynamic forces to be added to the particles, this
 fix must be used in conjunction with the
-<a class="reference internal" href="fix_lb_viscous.html"><em>lb/viscous</em></a> fix if the force coupling constant is
-set by default, or either the <a class="reference internal" href="fix_lb_viscous.html"><em>lb/viscous</em></a> fix or
-one of the <a class="reference internal" href="fix_lb_rigid_pc_sphere.html"><em>lb/rigid/pc/sphere</em></a> or
-<a class="reference internal" href="fix_lb_pc.html"><em>lb/pc</em></a> integrators, if the user chooses to specifiy
-their own value for the force coupling constant.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_lb_viscous.html"><em>fix lb/viscous</em></a>, <a class="reference internal" href="fix_lb_momentum.html"><em>fix lb/momentum</em></a>, <a class="reference internal" href="fix_lb_rigid_pc_sphere.html"><em>fix lb/rigid/pc/sphere</em></a>, <a class="reference internal" href="fix_lb_pc.html"><em>fix lb/pc</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>By default, the force coupling constant is set according to</p>
-<img alt="_images/fix_lb_fluid_gammadefault.jpg" class="align-center" src="_images/fix_lb_fluid_gammadefault.jpg" />
-<p>and an area of dx_lb^2 per node, used to calculate the fluid mass at
-the particle node location, is assumed.</p>
-<p>dx is chosen such that tau/(delta t_LB) =
-(3 eta dt_LB)/(rho dx_lb^2) is approximately equal to 1.
-dm is set equal to 1.0.
-a0 is set equal to (1/3)*(dx_lb/dt_lb)^2.
+<A HREF = "fix_lb_viscous.html">lb/viscous</A> fix if the force coupling constant is
+set by default, or either the <A HREF = "fix_lb_viscous.html">lb/viscous</A> fix or
+one of the <A HREF = "fix_lb_rigid_pc_sphere.html">lb/rigid/pc/sphere</A> or
+<A HREF = "fix_lb_pc.html">lb/pc</A> integrators, if the user chooses to specifiy
+their own value for the force coupling constant.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_lb_viscous.html">fix lb/viscous</A>, <A HREF = "fix_lb_momentum.html">fix
+lb/momentum</A>, <A HREF = "fix_lb_rigid_pc_sphere.html">fix
+lb/rigid/pc/sphere</A>, <A HREF = "fix_lb_pc.html">fix
+lb/pc</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>By default, the force coupling constant is set according to 
+</P>
+<CENTER><IMG SRC = "Eqs/fix_lb_fluid_gammadefault.jpg">
+</CENTER>
+<P>and an area of dx_lb^2 per node, used to calculate the fluid mass at
+the particle node location, is assumed.
+</P>
+<P>dx is chosen such that tau/(delta t_LB) = 
+(3 eta dt_LB)/(rho dx_lb^2) is approximately equal to 1.  
+dm is set equal to 1.0. 
+a0 is set equal to (1/3)*(dx_lb/dt_lb)^2.  
 The Peskin stencil is used as the default interpolation method.
 The D3Q15 lattice is used for the lattice-Boltzmann algorithm.
-If walls are present, they are assumed to be stationary.</p>
-<hr class="docutils" />
-<p id="ollila"><strong>(Ollila et al.)</strong> Ollila, S.T.T., Denniston, C., Karttunen, M., and Ala-Nissila, T., Fluctuating lattice-Boltzmann model for complex fluids, J. Chem. Phys. 134 (2011) 064902.</p>
-<p id="mackay"><strong>(Mackay et al.)</strong> Mackay, F. E., Ollila, S.T.T., and Denniston, C., Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid, Computer Physics Communications 184 (2013) 2021-2031.</p>
-<p id="mackay2"><strong>(Mackay and Denniston)</strong> Mackay, F. E., and Denniston, C., Coupling MD particles to a lattice-Boltzmann fluid through the use of conservative forces, J. Comput. Phys. 237 (2013) 289-298.</p>
-<p id="adhikari"><strong>(Adhikari et al.)</strong> Adhikari, R., Stratford, K.,  Cates, M. E., and Wagner, A. J., Fluctuating lattice Boltzmann, Europhys. Lett. 71 (2005) 473-479.</p>
-</div>
-</div>
+If walls are present, they are assumed to be stationary.
+</P>
+<HR>
 
+<A NAME = "Ollila"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Ollila et al.)</B> Ollila, S.T.T., Denniston, C., Karttunen, M., and Ala-Nissila, T., Fluctuating lattice-Boltzmann model for complex fluids, J. Chem. Phys. 134 (2011) 064902.
+</P>
+<A NAME = "Mackay"></A>
 
-  <hr/>
+<P><B>(Mackay et al.)</B> Mackay, F. E., Ollila, S.T.T., and Denniston, C., Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid, Computer Physics Communications 184 (2013) 2021-2031.
+</P>
+<A NAME = "Mackay2"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+<P><B>(Mackay and Denniston)</B> Mackay, F. E., and Denniston, C., Coupling MD particles to a lattice-Boltzmann fluid through the use of conservative forces, J. Comput. Phys. 237 (2013) 289-298.
+</P>
+<A NAME = "Adhikari"></A>
 
-</footer>
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+<P><B>(Adhikari et al.)</B> Adhikari, R., Stratford, K.,  Cates, M. E., and Wagner, A. J., Fluctuating lattice Boltzmann, Europhys. Lett. 71 (2005) 473-479.
+</P>
+</HTML>
diff --git a/doc/fix_lb_momentum.html b/doc/fix_lb_momentum.html
index 59b26145f9..7092c4e010 100644
--- a/doc/fix_lb_momentum.html
+++ b/doc/fix_lb_momentum.html
@@ -1,259 +1,84 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="fix-lb-momentum-command">
-<span id="index-0"></span><h1>fix lb/momentum command<a class="headerlink" href="#fix-lb-momentum-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID lb/momentum nevery keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in the <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>lb/momentum = style name of this fix command</li>
-<li>nevery = adjust the momentum every this many timesteps</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>linear</em></li>
-</ul>
-<pre class="literal-block">
-<em>linear</em> values = xflag yflag zflag
-    xflag,yflag,zflag = 0/1 to exclude/include each dimension.
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 sphere lb/momentum
-fix 1 all lb/momentum linear 1 1 0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This fix is based on the <a class="reference internal" href="fix_momentum.html"><em>fix momentum</em></a> command, and
+
+
+<HR>
+
+<H3>fix lb/momentum command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID lb/momentum nevery keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in the <A HREF = "fix.html">fix</A> command 
+
+<LI>lb/momentum = style name of this fix command 
+
+<LI>nevery = adjust the momentum every this many timesteps 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>linear</I> 
+
+<PRE>  <I>linear</I> values = xflag yflag zflag
+    xflag,yflag,zflag = 0/1 to exclude/include each dimension. 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 sphere lb/momentum 
+fix 1 all lb/momentum linear 1 1 0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This fix is based on the <A HREF = "fix_momentum.html">fix momentum</A> command, and
 was created to be used in place of that command, when a
-lattice-Boltzmann fluid is present.</p>
-<p>Zero the total linear momentum of the system, including both the atoms
+lattice-Boltzmann fluid is present.
+</P>
+<P>Zero the total linear momentum of the system, including both the atoms
 specified by group-ID and the lattice-Boltzmann fluid every nevery
 timesteps.  This is accomplished by adjusting the particle velocities
-and the fluid velocities at each lattice site.</p>
-<div class="admonition note">
-<p class="first admonition-title">Note</p>
-<p class="last">This fix only considers the linear momentum of the system.</p>
-</div>
-<p>By default, the subtraction is performed for each dimension.  This can
-be changed by specifying the keyword <em>linear</em>, along with a set of
+and the fluid velocities at each lattice site.
+</P>
+<P>NOTE:  This fix only considers the linear momentum of the system.
+</P>
+<P>By default, the subtraction is performed for each dimension.  This can
+be changed by specifying the keyword <I>linear</I>, along with a set of
 three flags set to 0/1 in order to exclude/ include the corresponding
-dimension.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+dimension.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <span class="xref std std-ref">output commands</span>.  No parameter of this fix can be
-used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
-This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>Can only be used if a lattice-Boltzmann fluid has been created via the
-<a class="reference internal" href="fix_lb_fluid.html"><em>fix lb/fluid</em></a> command, and must come after this
-command.</p>
-<p>This fix is part of the USER-LB package.  It is only enabled if LAMMPS
-was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_momentum.html"><em>fix momentum</em></a>, <a class="reference internal" href="fix_lb_fluid.html"><em>fix lb/fluid</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>Zeros the total system linear momentum in each dimension.</p>
-</div>
-</div>
-
-
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-          </div>
-          <footer>
-  
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+by this fix for access by various <A HREF = "Section_howto.html#4_15">output
+commands</A>.  No parameter of this fix can be
+used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B> 
+</P>
+<P>Can only be used if a lattice-Boltzmann fluid has been created via the
+<A HREF = "fix_lb_fluid.html">fix lb/fluid</A> command, and must come after this
+command.
+</P>
+<P>This fix is part of the USER-LB package.  It is only enabled if LAMMPS
+was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_momentum.html">fix momentum</A>, <A HREF = "fix_lb_fluid.html">fix lb/fluid</A>
+</P>
+<P><B>Default:</B> 
+</P>
+<P>Zeros the total system linear momentum in each dimension.
+</P>
+</HTML>
diff --git a/doc/fix_lb_pc.html b/doc/fix_lb_pc.html
index b2e5a6e72b..8fc22cf84c 100644
--- a/doc/fix_lb_pc.html
+++ b/doc/fix_lb_pc.html
@@ -1,240 +1,68 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-            
-  <div class="section" id="fix-lb-pc-command">
-<span id="index-0"></span><h1>fix lb/pc command<a class="headerlink" href="#fix-lb-pc-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID lb/pc
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in the <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>lb/pc = style name of this fix command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all lb/pc
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Update the positions and velocities of the individual particles
-described by <em>group-ID</em>, experiencing velocity-dependent hydrodynamic
-forces, using the integration algorithm described in <a class="reference internal" href="fix_lb_viscous.html#mackay"><span>Mackay et al.</span></a>.  This integration algorithm should only be used if a
-user-specified value for the force-coupling constant used in <a class="reference internal" href="fix_lb_fluid.html"><em>fix lb/fluid</em></a> has been set; do not use this integration
-algorithm if the force coupling constant has been set by default.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+
+
+<HR>
+
+<H3>fix lb/pc command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID lb/pc 
+</PRE>
+<UL><LI>ID, group-ID are documented in the <A HREF = "fix.html">fix</A> command
+<LI>lb/pc = style name of this fix command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all lb/pc 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Update the positions and velocities of the individual particles
+described by <I>group-ID</I>, experiencing velocity-dependent hydrodynamic
+forces, using the integration algorithm described in <A HREF = "#Mackay">Mackay et
+al.</A>.  This integration algorithm should only be used if a
+user-specified value for the force-coupling constant used in <A HREF = "fix_lb_fluid.html">fix
+lb/fluid</A> has been set; do not use this integration
+algorithm if the force coupling constant has been set by default.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <span class="xref std std-ref">output commands</span>.  No parameter of this fix can be
-used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
-This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the USER-LB package.  It is only enabled if LAMMPS
-was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>Can only be used if a lattice-Boltzmann fluid has been created via the
-<a class="reference internal" href="fix_lb_fluid.html"><em>fix lb/fluid</em></a> command, and must come after this
-command.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_lb_fluid.html"><em>fix lb/fluid</em></a> <a class="reference internal" href="fix_lb_rigid_pc_sphere.html"><em>fix lb/rigid/pc/sphere</em></a></p>
-<p><strong>Default:</strong> None.</p>
-<hr class="docutils" />
-<p id="mackay"><strong>(Mackay et al.)</strong> Mackay, F. E., Ollila, S.T.T., and Denniston, C., Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid, Computer Physics Communications 184 (2013) 2021-2031.</p>
-</div>
-</div>
+by this fix for access by various <A HREF = "Section_howto.html#4_15">output
+commands</A>.  No parameter of this fix can be
+used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B> 
+</P>
+<P>This fix is part of the USER-LB package.  It is only enabled if LAMMPS
+was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>Can only be used if a lattice-Boltzmann fluid has been created via the
+<A HREF = "fix_lb_fluid.html">fix lb/fluid</A> command, and must come after this
+command.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_lb_fluid.html">fix lb/fluid</A> <A HREF = "fix_lb_rigid_pc_sphere.html">fix
+lb/rigid/pc/sphere</A>
+</P>
+<P><B>Default:</B> None.
+</P>
+<HR>
 
+<A NAME = "Mackay"></A>
 
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\ No newline at end of file
+<P><B>(Mackay et al.)</B> Mackay, F. E., Ollila, S.T.T., and Denniston, C., Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid, Computer Physics Communications 184 (2013) 2021-2031.
+</P>
+</HTML>
diff --git a/doc/fix_lb_rigid_pc_sphere.html b/doc/fix_lb_rigid_pc_sphere.html
index 711ec2554f..0debaa69d6 100644
--- a/doc/fix_lb_rigid_pc_sphere.html
+++ b/doc/fix_lb_rigid_pc_sphere.html
@@ -1,329 +1,158 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="fix-lb-rigid-pc-sphere-command">
-<span id="index-0"></span><h1>fix lb/rigid/pc/sphere command<a class="headerlink" href="#fix-lb-rigid-pc-sphere-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID lb/rigid/pc/sphere bodystyle args keyword values ...
-</pre></div>
-</div>
-<ul>
-<li><p class="first">ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</p>
-</li>
-<li><p class="first">lb/rigid/pc/sphere = style name of this fix command</p>
-</li>
-<li><p class="first">bodystyle = <em>single</em> or <em>molecule</em> or <em>group</em></p>
-</li>
-<li><dl class="first docutils">
-<dt><em>single</em> args = none</dt>
-<dd><p class="first"><em>molecule</em> args = none
-<em>group</em> args = N groupID1 groupID2 ...</p>
-<blockquote class="last">
-<div><p>N = # of groups</p>
-</div></blockquote>
-</dd>
-</dl>
-<p>zero or more keyword/value pairs may be appended</p>
-</li>
-<li><p class="first">keyword = <em>force</em> or <em>torque</em> or <em>innerNodes</em></p>
-</li>
-</ul>
-<pre class="literal-block">
-<em>force</em> values = M xflag yflag zflag
+
+
+<HR>
+
+<H3>fix lb/rigid/pc/sphere command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID lb/rigid/pc/sphere bodystyle args keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>lb/rigid/pc/sphere = style name of this fix command 
+
+<LI>bodystyle = <I>single</I> or <I>molecule</I> or <I>group</I> 
+
+<LI>  <I>single</I> args = none
+  <I>molecule</I> args = none
+  <I>group</I> args = N groupID1 groupID2 ...
+    N = # of groups
+zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>force</I> or <I>torque</I> or <I>innerNodes</I> 
+
+<PRE>  <I>force</I> values = M xflag yflag zflag
     M = which rigid body from 1-Nbody (see asterisk form below)
     xflag,yflag,zflag = off/on if component of center-of-mass force is active
-  <em>torque</em> values = M xflag yflag zflag
+  <I>torque</I> values = M xflag yflag zflag
     M = which rigid body from 1-Nbody (see asterisk form below)
-    xflag,yflag,zflag = off/on if component of center-of-mass torque is active
-  <em>innerNodes</em> values = innergroup-ID
-    innergroup-ID = ID of the atom group which does not experience a hydrodynamic force from the lattice-Boltzmann fluid
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 spheres lb/rigid/pc/sphere
-fix 1 all lb/rigid/pc/sphere force 1 0 0 innerNodes ForceAtoms
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This fix is based on the <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> command, and was
+    xflag,yflag,zflag = off/on if component of center-of-mass torque is active 
+  <I>innerNodes</I> values = innergroup-ID 
+    innergroup-ID = ID of the atom group which does not experience a hydrodynamic force from the lattice-Boltzmann fluid 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 spheres lb/rigid/pc/sphere 
+fix 1 all lb/rigid/pc/sphere force 1 0 0 innerNodes ForceAtoms 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This fix is based on the <A HREF = "fix_rigid.html">fix rigid</A> command, and was
 created to be used in place of that fix, to integrate the equations of
 motion of spherical rigid bodies when a lattice-Boltzmann fluid is
 present with a user-specified value of the force-coupling constant.
-The fix uses the integration algorithm described in <a class="reference internal" href="fix_lb_viscous.html#mackay"><span>Mackay et al.</span></a> to update the positions, velocities, and orientations of
+The fix uses the integration algorithm described in <A HREF = "#Mackay">Mackay et
+al.</A> to update the positions, velocities, and orientations of
 a set of spherical rigid bodies experiencing velocity dependent
 hydrodynamic forces.  The spherical bodies are assumed to rotate as
 solid, uniform density spheres, with moments of inertia calculated
 using the combined sum of the masses of all the constituent particles
-(which are assumed to be point particles).</p>
-<hr class="docutils" />
-<p>By default, all of the atoms that this fix acts on experience a
+(which are assumed to be point particles).
+</P>
+<HR>
+
+<P>By default, all of the atoms that this fix acts on experience a
 hydrodynamic force due to the presence of the lattice-Boltzmann fluid.
-However, the <em>innerNodes</em> keyword allows the user to specify atoms
+However, the <I>innerNodes</I> keyword allows the user to specify atoms
 belonging to a rigid object which do not interact with the
 lattice-Boltzmann fluid (i.e. these atoms do not feel a hydrodynamic
 force from the lattice-Boltzmann fluid).  This can be used to
 distinguish between atoms on the surface of a non-porous object, and
-those on the inside.</p>
-<p>This feature can be used, for example, when implementing a hard sphere
+those on the inside.
+</P>
+<P>This feature can be used, for example, when implementing a hard sphere
 interaction between two spherical objects.  Instead of interactions
 occurring between the particles on the surfaces of the two spheres, it
 is desirable simply to place an atom at the center of each sphere,
 which does not contribute to the hydrodynamic force, and have these
-central atoms interact with one another.</p>
-<hr class="docutils" />
-<p>Apart from the features described above, this fix is very similar to
+central atoms interact with one another.
+</P>
+<HR>
+
+<P>Apart from the features described above, this fix is very similar to
 the rigid fix (although it includes fewer optional arguments, and
 assumes the constituent atoms are point particles); see
-<a class="reference internal" href="fix_rigid.html"><em>fix_rigid</em></a> for a complete documentation.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about the <em>rigid</em> and <em>rigid/nve</em> fixes are written to
-<a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
-<p>Similar to the <a class="reference internal" href="fix_rigid.html"><em>fix_rigid</em></a> command: &amp;quot; The rigid
-fix computes a global scalar which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar value calculated by
-these fixes is &#8220;intensive&#8221;.  The scalar is the current temperature of
+<A HREF = "fix_rigid.html">fix_rigid</A> for a complete documentation.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about the <I>rigid</I> and <I>rigid/nve</I> fixes are written to
+<A HREF = "restart.html">binary restart files</A>.
+</P>
+<P>Similar to the <A HREF = "fix_rigid.html">fix_rigid</A> command: &quot; The rigid
+fix computes a global scalar which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  The scalar value calculated by
+these fixes is "intensive".  The scalar is the current temperature of
 the collection of rigid bodies.  This is averaged over all rigid
 bodies and their translational and rotational degrees of freedom.  The
 translational energy of a rigid body is 1/2 m v^2, where m = total
 mass of the body and v = the velocity of its center of mass.  The
 rotational energy of a rigid body is 1/2 I w^2, where I = the moment
 of inertia tensor of the body and w = its angular velocity.  Degrees
-of freedom constrained by the <em>force</em> and <em>torque</em> keywords are
-removed from this calculation.&amp;quot;</p>
-<p>&amp;quot;All of these fixes compute a global array of values which can be
-accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.
+of freedom constrained by the <I>force</I> and <I>torque</I> keywords are
+removed from this calculation.&quot;
+</P>
+<P>&quot;All of these fixes compute a global array of values which can be
+accessed by various <A HREF = "Section_howto.html#howto_15">output commands</A>.
 The number of rows in the array is equal to the number of rigid
 bodies.  The number of columns is 15.  Thus for each rigid body, 15
 values are stored: the xyz coords of the center of mass (COM), the xyz
 components of the COM velocity, the xyz components of the force acting
 on the COM, the xyz components of the torque acting on the COM, and
 the xyz image flags of the COM, which have the same meaning as image
-flags for atom positions (see the &#8220;dump&#8221; command).  The force and
-torque values in the array are not affected by the <em>force</em> and
-<em>torque</em> keywords in the fix rigid command; they reflect values before
-any changes are made by those keywords.</p>
-<p>The ordering of the rigid bodies (by row in the array) is as follows.
-For the <em>single</em> keyword there is just one rigid body.  For the
-<em>molecule</em> keyword, the bodies are ordered by ascending molecule ID.
-For the <em>group</em> keyword, the list of group IDs determines the ordering
-of bodies.</p>
-<p>The array values calculated by these fixes are &#8220;intensive&#8221;, meaning
-they are independent of the number of atoms in the simulation.</p>
-<p>No parameter of these fixes can be used with the <em>start/stop</em> keywords
-of the <a class="reference internal" href="run.html"><em>run</em></a> command.  These fixes are not invoked during
-<a class="reference internal" href="minimize.html"><em>energy minimization</em></a>. &amp;quot;</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the USER-LB package.  It is only enabled if LAMMPS
-was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>Can only be used if a lattice-Boltzmann fluid has been created via the
-<a class="reference internal" href="fix_lb_fluid.html"><em>fix lb/fluid</em></a> command, and must come after this
+flags for atom positions (see the "dump" command).  The force and
+torque values in the array are not affected by the <I>force</I> and
+<I>torque</I> keywords in the fix rigid command; they reflect values before
+any changes are made by those keywords.
+</P>
+<P>The ordering of the rigid bodies (by row in the array) is as follows.
+For the <I>single</I> keyword there is just one rigid body.  For the
+<I>molecule</I> keyword, the bodies are ordered by ascending molecule ID.
+For the <I>group</I> keyword, the list of group IDs determines the ordering
+of bodies.
+</P>
+<P>The array values calculated by these fixes are "intensive", meaning
+they are independent of the number of atoms in the simulation.
+</P>
+<P>No parameter of these fixes can be used with the <I>start/stop</I> keywords
+of the <A HREF = "run.html">run</A> command.  These fixes are not invoked during
+<A HREF = "minimize.html">energy minimization</A>. &quot;
+</P>
+<P><B>Restrictions:</B> 
+</P>
+<P>This fix is part of the USER-LB package.  It is only enabled if LAMMPS
+was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>Can only be used if a lattice-Boltzmann fluid has been created via the
+<A HREF = "fix_lb_fluid.html">fix lb/fluid</A> command, and must come after this
 command.  Should only be used if the force coupling constant used in
-<a class="reference internal" href="fix_lb_fluid.html"><em>fix lb/fluid</em></a> has been set by the user; this
+<A HREF = "fix_lb_fluid.html">fix lb/fluid</A> has been set by the user; this
 integration fix cannot be used if the force coupling constant is set
-by default.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_lb_fluid.html"><em>fix lb/fluid</em></a>, <a class="reference internal" href="fix_lb_pc.html"><em>fix lb/pc</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The defaults are force * on on on, and torque * on on on.</p>
-<hr class="docutils" />
-<p id="mackay"><strong>(Mackay et al.)</strong> Mackay, F. E., Ollila, S.T.T., and Denniston, C., Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid, Computer Physics Communications 184 (2013) 2021-2031.</p>
-</div>
-</div>
+by default.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_lb_fluid.html">fix lb/fluid</A>, <A HREF = "fix_lb_pc.html">fix lb/pc</A>
+</P>
+<P><B>Default:</B> 
+</P>
+<P>The defaults are force * on on on, and torque * on on on.
+</P>
+<HR>
 
+<A NAME = "Mackay"></A>
 
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+<P><B>(Mackay et al.)</B> Mackay, F. E., Ollila, S.T.T., and Denniston, C., Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid, Computer Physics Communications 184 (2013) 2021-2031.
+</P>
+</HTML>
diff --git a/doc/fix_lb_viscous.html b/doc/fix_lb_viscous.html
index 1ce5feab37..d9c87884b9 100644
--- a/doc/fix_lb_viscous.html
+++ b/doc/fix_lb_viscous.html
@@ -1,265 +1,100 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="fix-lb-viscous-command">
-<span id="index-0"></span><h1>fix lb/viscous command<a class="headerlink" href="#fix-lb-viscous-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID lb/viscous
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>lb/viscous = style name of this fix command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<p>fix 1 flow lb/viscous</p>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This fix is similar to the <a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a> command, and
+
+
+<HR>
+
+<H3>fix lb/viscous command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID lb/viscous 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>lb/viscous = style name of this fix command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<P>fix 1 flow lb/viscous 
+</P>
+<P><B>Description:</B>
+</P>
+<P>This fix is similar to the <A HREF = "fix_viscous.html">fix viscous</A> command, and
 is to be used in place of that command when a lattice-Boltzmann fluid
 is present, and the user wishes to integrate the particle motion using
-one of the built in LAMMPS integrators.</p>
-<p>This fix adds a force, F = - Gamma*(velocity-fluid_velocity), to each
-atom, where Gamma is the force coupling constant described in the <a class="reference internal" href="fix_lb_fluid.html"><em>fix lb/fluid</em></a> command (which applies an equal and
-opposite force to the fluid).</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">This fix should only be used in conjunction with one
+one of the built in LAMMPS integrators.
+</P>
+<P>This fix adds a force, F = - Gamma*(velocity-fluid_velocity), to each
+atom, where Gamma is the force coupling constant described in the <A HREF = "fix_lb_fluid.html">fix
+lb/fluid</A> command (which applies an equal and
+opposite force to the fluid).
+</P>
+<P>IMPORTANT NOTE: This fix should only be used in conjunction with one
 of the built in LAMMPS integrators; it should not be used with the
-<a class="reference internal" href="fix_lb_pc.html"><em>fix lb/pc</em></a> or <a class="reference internal" href="fix_lb_rigid_pc_sphere.html"><em>fix lb/rigid/pc/sphere</em></a> integrators, which
+<A HREF = "fix_lb_pc.html">fix lb/pc</A> or <A HREF = "fix_lb_rigid_pc_sphere.html">fix
+lb/rigid/pc/sphere</A> integrators, which
 already include the hydrodynamic forces.  These latter fixes should
 only be used if the force coupling constant has been set by the user
 (instead of using the default value); if the default force coupling
 value is used, then this fix provides the only method for adding the
-hydrodynamic forces to the particles.</p>
-</div>
-<hr class="docutils" />
-<p>For further details, as well as descriptions and results of several
-test runs, see <a class="reference internal" href="#mackay"><span>Mackay et al.</span></a>.  Please include a citation to
+hydrodynamic forces to the particles.
+</P>
+<HR>
+
+<P>For further details, as well as descriptions and results of several
+test runs, see <A HREF = "#Mackay">Mackay et al.</A>.  Please include a citation to
 this paper if this fix is used in work contributing to published
-research.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>As described in the <a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a> documentation:</p>
-<p>&#8220;No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+research.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>As described in the <A HREF = "fix_viscous.html">fix viscous</A> documentation:
+</P>
+<P>"No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
-<p>The forces due to this fix are imposed during an energy minimization,
-invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.  This fix should only
+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+</P>
+<P>The forces due to this fix are imposed during an energy minimization,
+invoked by the <A HREF = "minimize.html">minimize</A> command.  This fix should only
 be used with damped dynamics minimizers that allow for
-non-conservative forces.  See the <a class="reference internal" href="min_style.html"><em>min_style</em></a> command
-for details.&#8221;</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the USER-LB package.  It is only enabled if LAMMPS
-was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>Can only be used if a lattice-Boltzmann fluid has been created via the
-<a class="reference internal" href="fix_lb_fluid.html"><em>fix lb/fluid</em></a> command, and must come after this
-command.</p>
-<p>This fix should not be used if either the <a class="reference internal" href="fix_lb_pc.html"><em>fix lb/pc</em></a>
-or <a class="reference internal" href="fix_lb_rigid_pc_sphere.html"><em>fix lb/rigid/pc/sphere</em></a> integrator is
-used.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_lb_fluid.html"><em>fix lb/fluid</em></a>, <a class="reference internal" href="fix_lb_pc.html"><em>fix lb/pc</em></a>, <a class="reference internal" href="fix_lb_rigid_pc_sphere.html"><em>fix lb/rigid/pc/sphere</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="mackay"><strong>(Mackay et al.)</strong> Mackay, F. E., Ollila, S.T.T., and Denniston, C., Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid, Computer Physics Communications 184 (2013) 2021-2031.</p>
-</div>
-</div>
+non-conservative forces.  See the <A HREF = "min_style.html">min_style</A> command
+for details."
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the USER-LB package.  It is only enabled if LAMMPS
+was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>Can only be used if a lattice-Boltzmann fluid has been created via the
+<A HREF = "fix_lb_fluid.html">fix lb/fluid</A> command, and must come after this
+command.
+</P>
+<P>This fix should not be used if either the <A HREF = "fix_lb_pc.html">fix lb/pc</A>
+or <A HREF = "fix_lb_rigid_pc_sphere.html">fix lb/rigid/pc/sphere</A> integrator is
+used.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_lb_fluid.html">fix lb/fluid</A>, <A HREF = "fix_lb_pc.html">fix lb/pc</A>, <A HREF = "fix_lb_rigid_pc_sphere.html">fix
+lb/rigid/pc/sphere</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Mackay"></A>
 
-           </div>
-          </div>
-          <footer>
-  
-
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-    <p>
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\ No newline at end of file
+<P><B>(Mackay et al.)</B> Mackay, F. E., Ollila, S.T.T., and Denniston, C., Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid, Computer Physics Communications 184 (2013) 2021-2031.
+</P>
+</HTML>
diff --git a/doc/fix_lineforce.html b/doc/fix_lineforce.html
index 51422a930a..9c87f094e2 100644
--- a/doc/fix_lineforce.html
+++ b/doc/fix_lineforce.html
@@ -1,238 +1,56 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
-<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
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-  
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="fix-lineforce-command">
-<span id="index-0"></span><h1>fix lineforce command<a class="headerlink" href="#fix-lineforce-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID lineforce x y z
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>lineforce = style name of this fix command</li>
-<li>x y z = direction of line as a 3-vector</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix hold boundary lineforce 0.0 1.0 1.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Adjust the forces on each atom in the group so that only the component
+
+
+<HR>
+
+<H3>fix lineforce command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID lineforce x y z 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>lineforce = style name of this fix command
+<LI>x y z = direction of line as a 3-vector 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix hold boundary lineforce 0.0 1.0 1.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Adjust the forces on each atom in the group so that only the component
 of force along the linear direction specified by the vector (x,y,z)
 remains.  This is done by subtracting out components of force in the
-plane perpendicular to the line.</p>
-<p>If the initial velocity of the atom is 0.0 (or along the line), then
-it should continue to move along the line thereafter.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+plane perpendicular to the line.
+</P>
+<P>If the initial velocity of the atom is 0.0 (or along the line), then
+it should continue to move along the line thereafter.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
-<p>The forces due to this fix are imposed during an energy minimization,
-invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_planeforce.html"><em>fix planeforce</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
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-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
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-      </div>
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-
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-  
-
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-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
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-            HAS_SOURCE:  true
-        };
-    </script>
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\ No newline at end of file
+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+</P>
+<P>The forces due to this fix are imposed during an energy minimization,
+invoked by the <A HREF = "minimize.html">minimize</A> command.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_planeforce.html">fix planeforce</A>
+</P>
+<P><B>Default:</B> none 
+</P>
+</HTML>
diff --git a/doc/fix_meso.html b/doc/fix_meso.html
index 824a40ed8b..81bb833347 100644
--- a/doc/fix_meso.html
+++ b/doc/fix_meso.html
@@ -1,236 +1,57 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
-
-          
-        
-      </div>
-      &nbsp;
-    </nav>
-
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-
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-      </nav>
 
 
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-  <ul class="wy-breadcrumbs">
-    <li><a href="Manual.html">Docs</a> &raquo;</li>
-      
-    <li>fix meso command</li>
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="fix-meso-command">
-<span id="index-0"></span><h1>fix meso command<a class="headerlink" href="#fix-meso-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID meso
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>meso = style name of this fix command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all meso
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform time integration to update position, velocity, internal energy
+
+
+<HR>
+
+<H3>fix meso command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID meso 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>meso = style name of this fix command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all meso 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform time integration to update position, velocity, internal energy
 and local density for atoms in the group each timestep. This fix is
 needed to time-integrate mesoscopic systems where particles carry
-internal variables such as SPH or DPDE.</p>
-<p>See <a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</a> to using SPH in
-LAMMPS.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+internal variables such as SPH or DPDE.
+</P>
+<P>See <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</A> to using SPH in
+LAMMPS.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
-This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the USER-SPH package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p>&#8220;fix meso/stationary&#8221;</p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
-</footer>
-
-        </div>
-      </div>
-
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-
-  </div>
-  
-
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-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
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-          SphinxRtdTheme.StickyNav.enable();
-      });
-  </script>
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-
-</body>
-</html>
\ No newline at end of file
+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the USER-SPH package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P>"fix meso/stationary"
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_meso_stationary.html b/doc/fix_meso_stationary.html
index 478f3dc959..cf339c2560 100644
--- a/doc/fix_meso_stationary.html
+++ b/doc/fix_meso_stationary.html
@@ -1,237 +1,58 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-  
-  <title>fix meso/stationary command &mdash; LAMMPS 15 May 2015 version documentation</title>
-  
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-        
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-              <ul>
-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-      &nbsp;
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="fix-meso-stationary-command">
-<span id="index-0"></span><h1>fix meso/stationary command<a class="headerlink" href="#fix-meso-stationary-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID meso/stationary
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>meso = style name of this fix command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 boundary meso/stationary
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform time integration to update internal energy and local density,
+
+
+<HR>
+
+<H3>fix meso/stationary command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID meso/stationary 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>meso = style name of this fix command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 boundary meso/stationary 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform time integration to update internal energy and local density,
 but not position or velocity for atoms in the group each timestep.
 This fix is needed for SPH simulations to correctly time-integrate
 fixed boundary particles which constrain a fluid to a given region in
-space.</p>
-<p>See <a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</a> to using SPH in
-LAMMPS.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+space.
+</P>
+<P>See <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</A> to using SPH in
+LAMMPS.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
-This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the USER-SPH package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p>&#8220;fix meso&#8221;</p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
-</footer>
-
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
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-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
-
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-  
-    <script type="text/javascript" src="_static/js/theme.js"></script>
-  
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-  <script type="text/javascript">
-      jQuery(function () {
-          SphinxRtdTheme.StickyNav.enable();
-      });
-  </script>
-   
-
-</body>
-</html>
\ No newline at end of file
+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the USER-SPH package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P>"fix meso"
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_modify.html b/doc/fix_modify.html
index d1ea58b553..d31aada56e 100644
--- a/doc/fix_modify.html
+++ b/doc/fix_modify.html
@@ -1,260 +1,81 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-            
-  <div class="section" id="fix-modify-command">
-<span id="index-0"></span><h1>fix_modify command<a class="headerlink" href="#fix-modify-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix_modify fix-ID keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>fix-ID = ID of the fix to modify</li>
-<li>one or more keyword/value pairs may be appended</li>
-<li>keyword = <em>temp</em> or <em>press</em> or <em>energy</em></li>
-</ul>
-<pre class="literal-block">
-<em>temp</em> value = compute ID that calculates a temperature
-  <em>press</em> value = compute ID that calculates a pressure
-  <em>energy</em> value = <em>yes</em> or <em>no</em>
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix_modify 3 temp myTemp press myPress
-fix_modify 1 energy yes
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Modify one or more parameters of a previously defined fix.  Only
+
+
+<HR>
+
+<H3>fix_modify command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix_modify fix-ID keyword value ... 
+</PRE>
+<UL><LI>fix-ID = ID of the fix to modify 
+
+<LI>one or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>temp</I> or <I>press</I> or <I>energy</I> 
+
+<PRE>  <I>temp</I> value = compute ID that calculates a temperature
+  <I>press</I> value = compute ID that calculates a pressure
+  <I>energy</I> value = <I>yes</I> or <I>no</I> 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix_modify 3 temp myTemp press myPress
+fix_modify 1 energy yes 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Modify one or more parameters of a previously defined fix.  Only
 specific fix styles support specific parameters.  See the doc pages
 for individual fix commands for info on which ones support which
-fix_modify parameters.</p>
-<p>The <em>temp</em> keyword is used to determine how a fix computes
+fix_modify parameters.
+</P>
+<P>The <I>temp</I> keyword is used to determine how a fix computes
 temperature.  The specified compute ID must have been previously
-defined by the user via the <a class="reference internal" href="compute.html"><em>compute</em></a> command and it must
+defined by the user via the <A HREF = "compute.html">compute</A> command and it must
 be a style of compute that calculates a temperature.  All fixes that
 compute temperatures define their own compute by default, as described
 in their documentation.  Thus this option allows the user to override
-the default method for computing T.</p>
-<p>The <em>press</em> keyword is used to determine how a fix computes pressure.
+the default method for computing T.
+</P>
+<P>The <I>press</I> keyword is used to determine how a fix computes pressure.
 The specified compute ID must have been previously defined by the user
-via the <a class="reference internal" href="compute.html"><em>compute</em></a> command and it must be a style of
+via the <A HREF = "compute.html">compute</A> command and it must be a style of
 compute that calculates a pressure.  All fixes that compute pressures
 define their own compute by default, as described in their
 documentation.  Thus this option allows the user to override the
-default method for computing P.</p>
-<p>For fixes that calculate a contribution to the potential energy of the
-system, the <em>energy</em> keyword will include that contribution in
+default method for computing P.
+</P>
+<P>For fixes that calculate a contribution to the potential energy of the
+system, the <I>energy</I> keyword will include that contribution in
 thermodynamic output of potential energy.  See the
-<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command for info on how potential
+<A HREF = "thermo_style.html">thermo_style</A> command for info on how potential
 energy is output.  The contribution by itself can be printed by using
 the keyword f_ID in the thermo_style custom command, where ID is the
 fix-ID of the appropriate fix.  Note that you must use this setting
-for a fix if you are using it when performing an <a class="reference internal" href="minimize.html"><em>energy minimization</em></a> and if you want the energy and forces it
-produces to be part of the optimization criteria.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix.html"><em>fix</em></a>, <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>, <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a>, <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are temp = ID defined by fix, press = ID defined
-by fix, energy = no.</p>
-</div>
-</div>
-
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-          </div>
-          <footer>
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+for a fix if you are using it when performing an <A HREF = "minimize.html">energy
+minimization</A> and if you want the energy and forces it
+produces to be part of the optimization criteria.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix.html">fix</A>, <A HREF = "compute_temp.html">compute temp</A>, <A HREF = "compute_pressure.html">compute
+pressure</A>, <A HREF = "thermo_style.html">thermo_style</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are temp = ID defined by fix, press = ID defined
+by fix, energy = no.
+</P>
+</HTML>
diff --git a/doc/fix_momentum.html b/doc/fix_momentum.html
index 4f65a93965..c17c44a3fc 100644
--- a/doc/fix_momentum.html
+++ b/doc/fix_momentum.html
@@ -1,261 +1,85 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-momentum-command">
-<span id="index-0"></span><h1>fix momentum command<a class="headerlink" href="#fix-momentum-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID momentum N keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>momentum = style name of this fix command</li>
-<li>N = adjust the momentum every this many timesteps
-one or more keyword/value pairs may be appended</li>
-<li>keyword = <em>linear</em> or <em>angular</em> or <em>rescale</em></li>
-</ul>
-<pre class="literal-block">
-<em>linear</em> values = xflag yflag zflag
+
+
+<HR>
+
+<H3>fix momentum command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID momentum N keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>momentum = style name of this fix command 
+
+<LI>N = adjust the momentum every this many timesteps
+one or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>linear</I> or <I>angular</I> or <I>rescale</I> 
+
+<PRE>  <I>linear</I> values = xflag yflag zflag
     xflag,yflag,zflag = 0/1 to exclude/include each dimension
-  <em>angular</em> values = none
-</pre>
-<pre class="literal-block">
-<em>rescale</em> values = none
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all momentum 1 linear 1 1 0
+  <I>angular</I> values = none 
+</PRE>
+<PRE>  <I>rescale</I> values = none 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all momentum 1 linear 1 1 0
 fix 1 all momentum 1 linear 1 1 1 rescale
-fix 1 all momentum 100 linear 1 1 1 angular
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Zero the linear and/or angular momentum of the group of atoms every N
+fix 1 all momentum 100 linear 1 1 1 angular 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Zero the linear and/or angular momentum of the group of atoms every N
 timesteps by adjusting the velocities of the atoms.  One (or both) of
-the <em>linear</em> or <em>angular</em> keywords must be specified.</p>
-<p>If the <em>linear</em> keyword is used, the linear momentum is zeroed by
+the <I>linear</I> or <I>angular</I> keywords must be specified.
+</P>
+<P>If the <I>linear</I> keyword is used, the linear momentum is zeroed by
 subtracting the center-of-mass velocity of the group from each atom.
 This does not change the relative velocity of any pair of atoms.  One
 or more dimensions can be excluded from this operation by setting the
-corresponding flag to 0.</p>
-<p>If the <em>angular</em> keyword is used, the angular momentum is zeroed by
-subtracting a rotational component from each atom.</p>
-<p>This command can be used to insure the entire collection of atoms (or
+corresponding flag to 0.
+</P>
+<P>If the <I>angular</I> keyword is used, the angular momentum is zeroed by
+subtracting a rotational component from each atom.
+</P>
+<P>This command can be used to insure the entire collection of atoms (or
 a subset of them) does not drift or rotate during the simulation due
-to random perturbations (e.g. <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>
-thermostatting).</p>
-<p>The <em>rescale</em> keyword enables conserving the kinetic energy of the group
-of atoms by rescaling the velocities after the momentum was removed.</p>
-<p>Note that the <a class="reference internal" href="velocity.html"><em>velocity</em></a> command can be used to create
-initial velocities with zero aggregate linear and/or angular momentum.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+to random perturbations (e.g. <A HREF = "fix_langevin.html">fix langevin</A>
+thermostatting).
+</P>
+<P>The <I>rescale</I> keyword enables conserving the kinetic energy of the group
+of atoms by rescaling the velocities after the momentum was removed.
+</P>
+<P>Note that the <A HREF = "velocity.html">velocity</A> command can be used to create
+initial velocities with zero aggregate linear and/or angular momentum.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
-This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_recenter.html"><em>fix recenter</em></a>, <a class="reference internal" href="velocity.html"><em>velocity</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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-          <footer>
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\ No newline at end of file
+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_recenter.html">fix recenter</A>, <A HREF = "velocity.html">velocity</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_move.html b/doc/fix_move.html
index 70ddaa89e9..099f269c8d 100644
--- a/doc/fix_move.html
+++ b/doc/fix_move.html
@@ -1,287 +1,173 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="fix-move-command">
-<span id="index-0"></span><h1>fix move command<a class="headerlink" href="#fix-move-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID move style args keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>move = style name of this fix command</li>
-<li>style = <em>linear</em> or <em>wiggle</em> or <em>rotate</em> or <em>variable</em></li>
-</ul>
-<pre class="literal-block">
-<em>linear</em> args = Vx Vy Vz
+
+
+<HR>
+
+<H3>fix move command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID move style args keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>move = style name of this fix command 
+
+<LI>style = <I>linear</I> or <I>wiggle</I> or <I>rotate</I> or <I>variable</I> 
+
+<PRE>  <I>linear</I> args = Vx Vy Vz
     Vx,Vy,Vz = components of velocity vector (velocity units), any component can be specified as NULL
-  <em>wiggle</em> args = Ax Ay Az period
+  <I>wiggle</I> args = Ax Ay Az period
     Ax,Ay,Az = components of amplitude vector (distance units), any component can be specified as NULL
     period = period of oscillation (time units)
-  <em>rotate</em> args = Px Py Pz Rx Ry Rz period
+  <I>rotate</I> args = Px Py Pz Rx Ry Rz period
     Px,Py,Pz = origin point of axis of rotation (distance units)
     Rx,Ry,Rz = axis of rotation vector
     period = period of rotation (time units)
-  <em>variable</em> args = v_dx v_dy v_dz v_vx v_vy v_vz
+  <I>variable</I> args = v_dx v_dy v_dz v_vx v_vy v_vz
     v_dx,v_dy,v_dz = 3 variable names that calculate x,y,z displacement as function of time, any component can be specified as NULL
-    v_vx,v_vy,v_vz = 3 variable names that calculate x,y,z velocity as function of time, any component can be specified as NULL
-</pre>
-<ul class="simple">
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>units</em></li>
-</ul>
-<pre class="literal-block">
-<em>units</em> value = <em>box</em> or <em>lattice</em>
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 boundary move wiggle 3.0 0.0 0.0 1.0 units box
+    v_vx,v_vy,v_vz = 3 variable names that calculate x,y,z velocity as function of time, any component can be specified as NULL 
+</PRE>
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>units</I> 
+
+<PRE>  <I>units</I> value = <I>box</I> or <I>lattice</I> 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 boundary move wiggle 3.0 0.0 0.0 1.0 units box
 fix 2 boundary move rotate 0.0 0.0 0.0 0.0 0.0 1.0 5.0
-fix 2 boundary move variable v_myx v_myy NULL v_VX v_VY NULL
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform updates of position and velocity for atoms in the group each
+fix 2 boundary move variable v_myx v_myy NULL v_VX v_VY NULL 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform updates of position and velocity for atoms in the group each
 timestep using the specified settings or formulas, without regard to
 forces on the atoms.  This can be useful for boundary or other atoms,
-whose movement can influence nearby atoms.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The atoms affected by this fix should not normally be
-time integrated by other fixes (e.g. <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>), since that will change their positions and
-velocities twice.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">As atoms move due to this fix, they will pass thru
+whose movement can influence nearby atoms.
+</P>
+<P>IMPORTANT NOTE: The atoms affected by this fix should not normally be
+time integrated by other fixes (e.g. <A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nh.html">fix
+nvt</A>), since that will change their positions and
+velocities twice.
+</P>
+<P>IMPORTANT NOTE: As atoms move due to this fix, they will pass thru
 periodic boundaries and be remapped to the other side of the
 simulation box, just as they would during normal time integration
-(e.g. via the <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> command).  It is up to you to
+(e.g. via the <A HREF = "fix_nve.html">fix nve</A> command).  It is up to you to
 decide whether periodic boundaries are appropriate with the kind of
-atom motion you are prescribing with this fix.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">As dicsussed below, atoms are moved relative to their
+atom motion you are prescribing with this fix.
+</P>
+<P>IMPORTANT NOTE: As dicsussed below, atoms are moved relative to their
 initial position at the time the fix is specified.  These initial
-coordinates are stored by the fix in &#8220;unwrapped&#8221; form, by using the
-image flags associated with each atom.  See the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command for a discussion of &#8220;unwrapped&#8221; coordinates.
-See the Atoms section of the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command for a
+coordinates are stored by the fix in "unwrapped" form, by using the
+image flags associated with each atom.  See the <A HREF = "dump.html">dump
+custom</A> command for a discussion of "unwrapped" coordinates.
+See the Atoms section of the <A HREF = "read_data.html">read_data</A> command for a
 discussion of image flags and how they are set for each atom.  You can
 reset the image flags (e.g. to 0) before invoking this fix by using
-the <a class="reference internal" href="set.html"><em>set image</em></a> command.</p>
-</div>
-<hr class="docutils" />
-<p>The <em>linear</em> style moves atoms at a constant velocity, so that their
-position <em>X</em> = (x,y,z) as a function of time is given in vector
-notation as</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">X</span><span class="p">(</span><span class="n">t</span><span class="p">)</span> <span class="o">=</span> <span class="n">X0</span> <span class="o">+</span> <span class="n">V</span> <span class="o">*</span> <span class="n">delta</span>
-</pre></div>
-</div>
-<p>where <em>X0</em> = (x0,y0,z0) is their position at the time the fix is
-specified, <em>V</em> is the specified velocity vector with components
-(Vx,Vy,Vz), and <em>delta</em> is the time elapsed since the fix was
+the <A HREF = "set.html">set image</A> command.
+</P>
+<HR>
+
+<P>The <I>linear</I> style moves atoms at a constant velocity, so that their
+position <I>X</I> = (x,y,z) as a function of time is given in vector
+notation as
+</P>
+<PRE>X(t) = X0 + V * delta 
+</PRE>
+<P>where <I>X0</I> = (x0,y0,z0) is their position at the time the fix is
+specified, <I>V</I> is the specified velocity vector with components
+(Vx,Vy,Vz), and <I>delta</I> is the time elapsed since the fix was
 specified.  This style also sets the velocity of each atom to V =
 (Vx,Vy,Vz).  If any of the velocity components is specified as NULL,
 then the position and velocity of that component is time integrated
-the same as the <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> command would perform, using
-the corresponding force component on the atom.</p>
-<p>Note that the <em>linear</em> style is identical to using the <em>variable</em>
-style with an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> that uses the
-vdisplace() function.  E.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>variable V equal 10.0
+the same as the <A HREF = "fix_nve.html">fix nve</A> command would perform, using
+the corresponding force component on the atom.
+</P>
+<P>Note that the <I>linear</I> style is identical to using the <I>variable</I>
+style with an <A HREF = "variable.html">equal-style variable</A> that uses the
+vdisplace() function.  E.g.
+</P>
+<PRE>variable V equal 10.0
 variable x equal vdisplace(0.0,$V)
-fix 1 boundary move variable v_x NULL NULL v_V NULL NULL
-</pre></div>
-</div>
-<p>The <em>wiggle</em> style moves atoms in an oscillatory fashion, so that
-their position <em>X</em> = (x,y,z) as a function of time is given in vector
-notation as</p>
-<div class="highlight-python"><div class="highlight"><pre>X(t) = X0 + A sin(omega*delta)
-</pre></div>
-</div>
-<p>where <em>X0</em> = (x0,y0,z0) is their position at the time the fix is
-specified, <em>A</em> is the specified amplitude vector with components
-(Ax,Ay,Az), <em>omega</em> is 2 PI / <em>period</em>, and <em>delta</em> is the time
+fix 1 boundary move variable v_x NULL NULL v_V NULL NULL 
+</PRE>
+<P>The <I>wiggle</I> style moves atoms in an oscillatory fashion, so that
+their position <I>X</I> = (x,y,z) as a function of time is given in vector
+notation as
+</P>
+<PRE>X(t) = X0 + A sin(omega*delta) 
+</PRE>
+<P>where <I>X0</I> = (x0,y0,z0) is their position at the time the fix is
+specified, <I>A</I> is the specified amplitude vector with components
+(Ax,Ay,Az), <I>omega</I> is 2 PI / <I>period</I>, and <I>delta</I> is the time
 elapsed since the fix was specified.  This style also sets the
 velocity of each atom to the time derivative of this expression.  If
 any of the amplitude components is specified as NULL, then the
 position and velocity of that component is time integrated the same as
-the <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> command would perform, using the
-corresponding force component on the atom.</p>
-<p>Note that the <em>wiggle</em> style is identical to using the <em>variable</em>
-style with <a class="reference internal" href="variable.html"><em>equal-style variables</em></a> that use the
-swiggle() and cwiggle() functions.  E.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>variable A equal 10.0
+the <A HREF = "fix_nve.html">fix nve</A> command would perform, using the
+corresponding force component on the atom.
+</P>
+<P>Note that the <I>wiggle</I> style is identical to using the <I>variable</I>
+style with <A HREF = "variable.html">equal-style variables</A> that use the
+swiggle() and cwiggle() functions.  E.g.
+</P>
+<PRE>variable A equal 10.0
 variable T equal 5.0
 variable omega equal 2.0*PI/$T
 variable x equal swiggle(0.0,$A,$T)
 variable v equal v_omega*($A-cwiggle(0.0,$A,$T))
-fix 1 boundary move variable v_x NULL NULL v_v NULL NULL
-</pre></div>
-</div>
-<p>The <em>rotate</em> style rotates atoms around a rotation axis <em>R</em> =
-(Rx,Ry,Rz) that goes thru a point <em>P</em> = (Px,Py,Pz).  The <em>period</em> of
+fix 1 boundary move variable v_x NULL NULL v_v NULL NULL 
+</PRE>
+<P>The <I>rotate</I> style rotates atoms around a rotation axis <I>R</I> =
+(Rx,Ry,Rz) that goes thru a point <I>P</I> = (Px,Py,Pz).  The <I>period</I> of
 the rotation is also specified.  This style also sets the velocity of
 each atom to (omega cross Rperp) where omega is its angular velocity
 around the rotation axis and Rperp is a perpendicular vector from the
 rotation axis to the atom.  If the defined
-<a class="reference internal" href="atom_style.html"><em>atom_style</em></a> assigns an angular velocity to each atom,
-then each atom&#8217;s angular velocity is also set to omega.  Note that the
+<A HREF = "atom_style.html">atom_style</A> assigns an angular velocity to each atom,
+then each atom's angular velocity is also set to omega.  Note that the
 direction of rotation for the atoms around the rotation axis is
-consistent with the right-hand rule: if your right-hand&#8217;s thumb points
-along <em>R</em>, then your fingers wrap around the axis in the direction of
-rotation.</p>
-<p>The <em>variable</em> style allows the position and velocity components of
+consistent with the right-hand rule: if your right-hand's thumb points
+along <I>R</I>, then your fingers wrap around the axis in the direction of
+rotation.
+</P>
+<P>The <I>variable</I> style allows the position and velocity components of
 each atom to be set by formulas specified via the
-<a class="reference internal" href="variable.html"><em>variable</em></a> command.  Each of the 6 variables is
+<A HREF = "variable.html">variable</A> command.  Each of the 6 variables is
 specified as an argument to the fix as v_name, where name is the
-variable name that is defined elsewhere in the input script.</p>
-<p>Each variable must be of either the <em>equal</em> or <em>atom</em> style.
-<em>Equal</em>-style variables compute a single numeric quantity, that can be
+variable name that is defined elsewhere in the input script.
+</P>
+<P>Each variable must be of either the <I>equal</I> or <I>atom</I> style.
+<I>Equal</I>-style variables compute a single numeric quantity, that can be
 a function of the timestep as well as of other simulation values.
-<em>Atom</em>-style variables compute a numeric quantity for each atom, that
-can be a function per-atom quantities, such as the atom&#8217;s position, as
+<I>Atom</I>-style variables compute a numeric quantity for each atom, that
+can be a function per-atom quantities, such as the atom's position, as
 well as of the timestep and other simulation values.  Note that this
 fix stores the original coordinates of each atom (see note below) so
 that per-atom quantity can be used in an atom-style variable formula.
-See the <a class="reference internal" href="variable.html"><em>variable</em></a> command for details.</p>
-<p>The first 3 variables (v_dx,v_dy,v_dz) specified for the <em>variable</em>
-style are used to calculate a displacement from the atom&#8217;s original
+See the <A HREF = "variable.html">variable</A> command for details.
+</P>
+<P>The first 3 variables (v_dx,v_dy,v_dz) specified for the <I>variable</I>
+style are used to calculate a displacement from the atom's original
 position at the time the fix was specified.  The second 3 variables
 (v_vx,v_vy,v_vz) specified are used to compute a velocity for each
-atom.</p>
-<p>Any of the 6 variables can be specified as NULL.  If both the
+atom.
+</P>
+<P>Any of the 6 variables can be specified as NULL.  If both the
 displacement and velocity variables for a particular x,y,z component
 are specified as NULL, then the position and velocity of that
-component is time integrated the same as the <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>
+component is time integrated the same as the <A HREF = "fix_nve.html">fix nve</A>
 command would perform, using the corresponding force component on the
 atom.  If only the velocity variable for a component is specified as
 NULL, then the displacement variable will be used to set the position
@@ -289,116 +175,60 @@ of the atom, and its velocity component will not be changed.  If only
 the displacement variable for a component is specified as NULL, then
 the velocity variable will be used to set the velocity of the atom,
 and the position of the atom will be time integrated using that
-velocity.</p>
-<p>The <em>units</em> keyword determines the meaning of the distance units used
-to define the <em>linear</em> velocity and <em>wiggle</em> amplitude and <em>rotate</em>
-origin.  This setting is ignored for the <em>variable</em> style.  A <em>box</em>
-value selects standard units as defined by the <a class="reference internal" href="units.html"><em>units</em></a>
+velocity.
+</P>
+<P>The <I>units</I> keyword determines the meaning of the distance units used
+to define the <I>linear</I> velocity and <I>wiggle</I> amplitude and <I>rotate</I>
+origin.  This setting is ignored for the <I>variable</I> style.  A <I>box</I>
+value selects standard units as defined by the <A HREF = "units.html">units</A>
 command, e.g. velocity in Angstroms/fmsec and amplitude and position
-in Angstroms for units = real.  A <em>lattice</em> value means the velocity
+in Angstroms for units = real.  A <I>lattice</I> value means the velocity
 units are in lattice spacings per time and the amplitude and position
-are in lattice spacings.  The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have
+are in lattice spacings.  The <A HREF = "lattice.html">lattice</A> command must have
 been previously used to define the lattice spacing.  Each of these 3
 quantities may be dependent on the x,y,z dimension, since the lattice
-spacings can be different in x,y,z.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>This fix writes the original coordinates of moving atoms to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, as well as the initial timestep, so that
+spacings can be different in x,y,z.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>This fix writes the original coordinates of moving atoms to <A HREF = "restart.html">binary
+restart files</A>, as well as the initial timestep, so that
 the motion can be continuous in a restarted simulation.  See the
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for info on how to re-specify
+<A HREF = "read_restart.html">read_restart</A> command for info on how to re-specify
 a fix in an input script that reads a restart file, so that the
-operation of the fix continues in an uninterrupted fashion.</p>
-<p>IMPORTANNT NOTE: Because the move positions are a function of the
+operation of the fix continues in an uninterrupted fashion.
+</P>
+<P>IMPORTANNT NOTE: Because the move positions are a function of the
 current timestep and the initial timestep, you cannot reset the
 timestep to a different value after reading a restart file, if you
-expect a fix move command to work in an uninterrupted fashion.</p>
-<p>None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options are relevant to this
-fix.</p>
-<p>This fix produces a per-atom array which can be accessed by various
-<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The number of columns
+expect a fix move command to work in an uninterrupted fashion.
+</P>
+<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
+fix.  
+</P>
+<P>This fix produces a per-atom array which can be accessed by various
+<A HREF = "Section_howto.html#howto_15">output commands</A>.  The number of columns
 for each atom is 3, and the columns store the original unwrapped x,y,z
 coords of each atom.  The per-atom values can be accessed on any
-timestep.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-<p>For <a class="reference internal" href="run_style.html"><em>rRESPA time integration</em></a>, this fix adjusts the
-position and velocity of atoms on the outermost rRESPA level.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="displace_atoms.html"><em>displace_atoms</em></a></p>
-<p><strong>Default:</strong> none</p>
-<p>The option default is units = lattice.</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
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\ No newline at end of file
+timestep.
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P>For <A HREF = "run_style.html">rRESPA time integration</A>, this fix adjusts the
+position and velocity of atoms on the outermost rRESPA level.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "displace_atoms.html">displace_atoms</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<P>The option default is units = lattice.
+</P>
+</HTML>
diff --git a/doc/fix_msst.html b/doc/fix_msst.html
index f79a088582..60f2daffe7 100644
--- a/doc/fix_msst.html
+++ b/doc/fix_msst.html
@@ -1,329 +1,171 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="fix-msst-command">
-<span id="index-0"></span><h1>fix msst command<a class="headerlink" href="#fix-msst-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID msst dir shockvel keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>msst = style name of this fix</li>
-<li>dir = <em>x</em> or <em>y</em> or <em>z</em></li>
-<li>shockvel = shock velocity (strictly positive, distance/time units)</li>
-<li>zero or more keyword value pairs may be appended</li>
-<li>keyword = <em>q</em> or <em>mu</em> or <em>p0</em> or <em>v0</em> or <em>e0</em> or <em>tscale</em></li>
-</ul>
-<pre class="literal-block">
-<em>q</em> value = cell mass-like parameter (mass^2/distance^4 units)
-  <em>mu</em> value = artificial viscosity (mass/length/time units)
-  <em>p0</em> value = initial pressure in the shock equations (pressure units)
-  <em>v0</em> value = initial simulation cell volume in the shock equations (distance^3 units)
-  <em>e0</em> value = initial total energy (energy units)
-  <em>tscale</em> value = reduction in initial temperature (unitless fraction between 0.0 and 1.0)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all msst y 100.0 q 1.0e5 mu 1.0e5
-fix 2 all msst z 50.0 q 1.0e4 mu 1.0e4  v0 4.3419e+03 p0 3.7797e+03 e0 -9.72360e+02 tscale 0.01
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command performs the Multi-Scale Shock Technique (MSST)
+
+
+<HR>
+
+<H3> fix msst command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID msst dir shockvel keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>msst = style name of this fix 
+
+<LI>dir = <I>x</I> or <I>y</I> or <I>z</I> 
+
+<LI>shockvel = shock velocity (strictly positive, distance/time units) 
+
+<LI>zero or more keyword value pairs may be appended 
+
+<LI>keyword = <I>q</I> or <I>mu</I> or <I>p0</I> or <I>v0</I> or <I>e0</I> or <I>tscale</I> 
+
+<PRE>  <I>q</I> value = cell mass-like parameter (mass^2/distance^4 units)
+  <I>mu</I> value = artificial viscosity (mass/length/time units)
+  <I>p0</I> value = initial pressure in the shock equations (pressure units)
+  <I>v0</I> value = initial simulation cell volume in the shock equations (distance^3 units)  
+  <I>e0</I> value = initial total energy (energy units)
+  <I>tscale</I> value = reduction in initial temperature (unitless fraction between 0.0 and 1.0) 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all msst y 100.0 q 1.0e5 mu 1.0e5
+fix 2 all msst z 50.0 q 1.0e4 mu 1.0e4  v0 4.3419e+03 p0 3.7797e+03 e0 -9.72360e+02 tscale 0.01 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This command performs the Multi-Scale Shock Technique (MSST)
 integration to update positions and velocities each timestep to mimic
-a compressive shock wave passing over the system. See <a class="reference internal" href="#reed"><span>(Reed)</span></a>
+a compressive shock wave passing over the system. See <A HREF = "#Reed">(Reed)</A>
 for a detailed description of this method.  The MSST varies the cell
 volume and temperature in such a way as to restrain the system to the
 shock Hugoniot and the Rayleigh line. These restraints correspond to
 the macroscopic conservation laws dictated by a shock
-front. <em>shockvel</em> determines the steady shock velocity that will be
-simulated.</p>
-<p>To perform a simulation, choose a value of <em>q</em> that provides volume
+front. <I>shockvel</I> determines the steady shock velocity that will be
+simulated.
+</P>
+<P>To perform a simulation, choose a value of <I>q</I> that provides volume
 compression on the timescale of 100 fs to 1 ps.  If the volume is not
 compressing, either the shock speed is chosen to be below the material
-sound speed or <em>p0</em> has been chosen inaccurately.  Volume compression
-at the start can be sped up by using a non-zero value of <em>tscale</em>. Use
-the smallest value of <em>tscale</em> that results in compression.</p>
-<p>Under some special high-symmetry conditions, the pressure (volume)
+sound speed or <I>p0</I> has been chosen inaccurately.  Volume compression
+at the start can be sped up by using a non-zero value of <I>tscale</I>. Use
+the smallest value of <I>tscale</I> that results in compression.
+</P>
+<P>Under some special high-symmetry conditions, the pressure (volume)
 and/or temperature of the system may oscillate for many cycles even
-with an appropriate choice of mass-like parameter <em>q</em>. Such
+with an appropriate choice of mass-like parameter <I>q</I>. Such
 oscillations have physical significance in some cases.  The optional
-<em>mu</em> keyword adds an artificial viscosity that helps break the system
+<I>mu</I> keyword adds an artificial viscosity that helps break the system
 symmetry to equilibrate to the shock Hugoniot and Rayleigh line more
-rapidly in such cases.</p>
-<p><em>tscale</em> is a factor between 0 and 1 that determines what fraction of
+rapidly in such cases.
+</P>
+<P><I>tscale</I> is a factor between 0 and 1 that determines what fraction of
 thermal kinetic energy is converted to compressive strain kinetic
 energy at the start of the simulation.  Setting this parameter to a
 non-zero value may assist in compression at the start of simulations
-where it is slow to occur.</p>
-<p>If keywords <em>e0</em>, <em>p0</em>,or <em>v0</em> are not supplied, these quantities will
+where it is slow to occur.
+</P>
+<P>If keywords <I>e0</I>, <I>p0</I>,or <I>v0</I> are not supplied, these quantities will
 be calculated on the first step, after the energy specified by
-<em>tscale</em> is removed.  The value of <em>e0</em> is not used in the dynamical
-equations, but is used in calculating the deviation from the Hugoniot.</p>
-<p>Values of shockvel less than a critical value determined by the
+<I>tscale</I> is removed.  The value of <I>e0</I> is not used in the dynamical
+equations, but is used in calculating the deviation from the Hugoniot.
+</P>
+<P>Values of shockvel less than a critical value determined by the
 material response will not have compressive solutions. This will be
-reflected in lack of significant change of the volume in the MSST.</p>
-<p>For all pressure styles, the simulation box stays orthogonal in shape.
+reflected in lack of significant change of the volume in the MSST.
+</P>
+<P>For all pressure styles, the simulation box stays orthogonal in shape.
 Parrinello-Rahman boundary conditions (tilted box) are supported by
-LAMMPS, but are not implemented for MSST.</p>
-<p>This fix computes a temperature and pressure each timestep. To do
-this, the fix creates its own computes of style &#8220;temp&#8221; and &#8220;pressure&#8221;,
-as if these commands had been issued:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp group-ID temp
-compute fix-ID_press group-ID pressure fix-ID_temp
-</pre></div>
-</div>
-<p>See the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> and <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> commands for details.  Note that the
-IDs of the new computes are the fix-ID + underscore + &#8220;temp&#8221; or fix_ID
-+ underscore + &#8220;press&#8221;.  The group for the new computes is &#8220;all&#8221;.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>This fix writes the state of all internal variables to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command
+LAMMPS, but are not implemented for MSST.
+</P>
+<P>This fix computes a temperature and pressure each timestep. To do
+this, the fix creates its own computes of style "temp" and "pressure",
+as if these commands had been issued:
+</P>
+<PRE>compute fix-ID_temp group-ID temp 
+compute fix-ID_press group-ID pressure fix-ID_temp 
+</PRE>
+<P>See the <A HREF = "compute_temp.html">compute temp</A> and <A HREF = "compute_pressure.html">compute
+pressure</A> commands for details.  Note that the
+IDs of the new computes are the fix-ID + underscore + "temp" or fix_ID
++ underscore + "press".  The group for the new computes is "all".
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>This fix writes the state of all internal variables to <A HREF = "restart.html">binary restart
+files</A>.  See the <A HREF = "read_restart.html">read_restart</A> command
 for info on how to re-specify a fix in an input script that reads a
 restart file, so that the operation of the fix continues in an
-uninterrupted fashion.</p>
-<p>The progress of the MSST can be monitored by printing the global
-scalar and global vector quantities computed by the fix.</p>
-<p>The scalar is the cumulative energy change due to the fix. This is
+uninterrupted fashion.
+</P>
+<P>The progress of the MSST can be monitored by printing the global
+scalar and global vector quantities computed by the fix.
+</P>
+<P>The scalar is the cumulative energy change due to the fix. This is
 also the energy added to the potential energy by the
-<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> command.  With this command, the
-thermo keyword <em>etotal</em> prints the conserved quantity of the MSST
+<A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> command.  With this command, the
+thermo keyword <I>etotal</I> prints the conserved quantity of the MSST
 dynamic equations. This can be used to test if the MD timestep is
 sufficiently small for accurate integration of the dynamic
-equations. See also <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command.</p>
-<p>The global vector contains four values in this order:</p>
-<p>[<em>dhugoniot</em>, <em>drayleigh</em>, <em>lagrangian_speed</em>, <em>lagrangian_position</em>]</p>
-<ol class="arabic simple">
-<li><em>dhugoniot</em> is the departure from the Hugoniot (temperature units).</li>
-<li><em>drayleigh</em> is the departure from the Rayleigh line (pressure units).</li>
-<li><em>lagrangian_speed</em> is the laboratory-frame Lagrangian speed (particle velocity) of the computational cell (velocity units).</li>
-<li><em>lagrangian_position</em> is the computational cell position in the reference frame moving at the shock speed. This is usually a good estimate of distance of the computational cell behind the shock front.</li>
-</ol>
-<p>To print these quantities to the log file with descriptive column
-headers, the following LAMMPS commands are suggested:</p>
-<div class="highlight-python"><div class="highlight"><pre>fix           msst all msst z
+equations. See also <A HREF = "thermo_style.html">thermo_style</A> command.
+</P>
+<P>The global vector contains four values in this order:
+</P>
+<P>[<I>dhugoniot</I>, <I>drayleigh</I>, <I>lagrangian_speed</I>, <I>lagrangian_position</I>]
+</P>
+<OL><LI><I>dhugoniot</I> is the departure from the Hugoniot (temperature units). 
+<LI><I>drayleigh</I> is the departure from the Rayleigh line (pressure units). 
+<LI><I>lagrangian_speed</I> is the laboratory-frame Lagrangian speed (particle velocity) of the computational cell (velocity units).
+<LI><I>lagrangian_position</I> is the computational cell position in the reference frame moving at the shock speed. This is usually a good estimate of distance of the computational cell behind the shock front. 
+</OL>
+<P>To print these quantities to the log file with descriptive column
+headers, the following LAMMPS commands are suggested:
+</P>
+<PRE>fix		 msst all msst z 
 fix_modify       msst energy yes
 variable dhug    equal f_msst[1]
 variable dray    equal f_msst[2]
 variable lgr_vel equal f_msst[3]
 variable lgr_pos equal f_msst[4]
-thermo_style     custom step temp ke pe lz pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
-</pre></div>
-</div>
-<p>These fixes compute a global scalar and a global vector of 4
-quantities, which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar values calculated
-by this fix are &#8220;extensive&#8221;; the vector values are &#8220;intensive&#8221;.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix style is part of the SHOCK package.  It is only enabled if
-LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>All cell dimensions must be periodic. This fix can not be used with a
+thermo_style     custom step temp ke pe lz pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos f_msst 
+</PRE>
+<P>These fixes compute a global scalar and a global vector of 4
+quantities, which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  The scalar values calculated
+by this fix are "extensive"; the vector values are "intensive".
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix style is part of the SHOCK package.  It is only enabled if
+LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>All cell dimensions must be periodic. This fix can not be used with a
 triclinic cell.  The MSST fix has been tested only for the group-ID
-all.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nphug.html"><em>fix nphug</em></a>, <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The keyword defaults are q = 10, mu = 0, tscale = 0.01. p0, v0, and e0
-are calculated on the first step.</p>
-<hr class="docutils" />
-<p id="reed"><strong>(Reed)</strong> Reed, Fried, and Joannopoulos, Phys. Rev. Lett., 90, 235503 (2003).</p>
-</div>
-</div>
+all.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nphug.html">fix nphug</A>, <A HREF = "fix_deform.html">fix deform</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The keyword defaults are q = 10, mu = 0, tscale = 0.01. p0, v0, and e0
+are calculated on the first step.
+</P>
+<HR>
 
+<A NAME = "Reed"></A>
 
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+<P><B>(Reed)</B> Reed, Fried, and Joannopoulos, Phys. Rev. Lett., 90, 235503 (2003).
+</P>
+</HTML>
diff --git a/doc/fix_neb.html b/doc/fix_neb.html
index 25277b3e55..23a8b894d3 100644
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+++ b/doc/fix_neb.html
@@ -1,282 +1,113 @@
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-            
-  <div class="section" id="fix-neb-command">
-<span id="index-0"></span><h1>fix neb command<a class="headerlink" href="#fix-neb-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID neb Kspring
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>neb = style name of this fix command</li>
-<li>Kspring = inter-replica spring constant (force/distance units)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 active neb 10.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Add inter-replica forces to atoms in the group for a multi-replica
-simulation run via the <a class="reference internal" href="neb.html"><em>neb</em></a> command to perform a nudged
+
+
+<HR>
+
+<H3>fix neb command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID neb Kspring 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>neb = style name of this fix command
+<LI>Kspring = inter-replica spring constant (force/distance units) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 active neb 10.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Add inter-replica forces to atoms in the group for a multi-replica
+simulation run via the <A HREF = "neb.html">neb</A> command to perform a nudged
 elastic band (NEB) calculation for transition state finding.  Hi-level
-explanations of NEB are given with the <a class="reference internal" href="neb.html"><em>neb</em></a> command and in
-<a class="reference internal" href="Section_howto.html#howto-5"><span>Section_howto 5</span></a> of the manual.  The fix
-neb command must be used with the &#8220;neb&#8221; command to define how
-inter-replica forces are computed.</p>
-<p>Only the N atoms in the fix group experience inter-replica forces.
+explanations of NEB are given with the <A HREF = "neb.html">neb</A> command and in
+<A HREF = "Section_howto.html#howto_5">Section_howto 5</A> of the manual.  The fix
+neb command must be used with the "neb" command to define how
+inter-replica forces are computed.
+</P>
+<P>Only the N atoms in the fix group experience inter-replica forces.
 Atoms in the two end-point replicas do not experience these forces,
 but those in intermediate replicas do.  During the initial stage of
 NEB, the 3N-length vector of interatomic forces Fi = -Grad(V) acting
 on the atoms of each intermediate replica I is altered, as described
-in the <a class="reference internal" href="neb.html#henkelman1"><span>(Henkelman1)</span></a> paper, to become:</p>
-<div class="highlight-python"><div class="highlight"><pre>Fi = -Grad(V) + (Grad(V) dot That) That + Kspring (|Ri+i - Ri| - |Ri - Ri-1|) That
-</pre></div>
-</div>
-<p>Ri are the atomic coordinates of replica I; Ri-1 and Ri+1 are the
+in the <A HREF = "#Henkelman1">(Henkelman1)</A> paper, to become:
+</P>
+<PRE>Fi = -Grad(V) + (Grad(V) dot That) That + Kspring (|Ri+i - Ri| - |Ri - Ri-1|) That 
+</PRE>
+<P>Ri are the atomic coordinates of replica I; Ri-1 and Ri+1 are the
 coordinates of its neighbor replicas.  That (t with a hat over it) is
-the unit &#8220;tangent&#8221; vector for replica I which is a function of Ri,
+the unit "tangent" vector for replica I which is a function of Ri,
 Ri-1, Ri+1, and the potential energy of the 3 replicas; it points
 roughly in the direction of (Ri+i - Ri-1); see the
-<a class="reference internal" href="neb.html#henkelman1"><span>(Henkelman1)</span></a> paper for details.</p>
-<p>The first two terms in the above equation are the component of the
+<A HREF = "#Henkelman1">(Henkelman1)</A> paper for details.
+</P>
+<P>The first two terms in the above equation are the component of the
 interatomic forces perpendicular to the tangent vector.  The last term
 is a spring force between replica I and its neighbors, parallel to the
-tangent vector direction with the specified spring constant <em>Kspring</em>.</p>
-<p>The effect of the first two terms is to push the atoms of each replica
+tangent vector direction with the specified spring constant <I>Kspring</I>.
+</P>
+<P>The effect of the first two terms is to push the atoms of each replica
 toward the minimum energy path (MEP) of conformational states that
 transition over the energy barrier.  The MEP for an energy barrier is
 defined as a sequence of 3N-dimensional states which cross the barrier
 at its saddle point, each of which has a potential energy gradient
-parallel to the MEP itself.</p>
-<p>The effect of the last term is to push each replica away from its two
+parallel to the MEP itself.
+</P>
+<P>The effect of the last term is to push each replica away from its two
 neighbors in a direction along the MEP, so that the final set of
-states are equidistant from each other.</p>
-<p>During the second stage of NEB, the forces on the N atoms in the
+states are equidistant from each other.
+</P>
+<P>During the second stage of NEB, the forces on the N atoms in the
 replica nearest the top of the energy barrier are altered so that it
 climbs to the top of the barrier and finds the saddle point.  The
 forces on atoms in this replica are described in the
-<a class="reference internal" href="neb.html#henkelman2"><span>(Henkelman2)</span></a> paper, and become:</p>
-<div class="highlight-python"><div class="highlight"><pre>Fi = -Grad(V) + 2 (Grad(V) dot That) That
-</pre></div>
-</div>
-<p>The inter-replica forces for the other replicas are unchanged from the
-first equation.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+<A HREF = "#Henkelman2">(Henkelman2)</A> paper, and become:
+</P>
+<PRE>Fi = -Grad(V) + 2 (Grad(V) dot That) That 
+</PRE>
+<P>The inter-replica forces for the other replicas are unchanged from the
+first equation.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
-<p>The forces due to this fix are imposed during an energy minimization,
-as invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command via the
-<a class="reference internal" href="neb.html"><em>neb</em></a> command.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command can only be used if LAMMPS was built with the REPLICA
-package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
-for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="neb.html"><em>neb</em></a></p>
-<p><strong>Default:</strong> none</p>
-<p id="henkelman"><strong>(Henkelman1)</strong> Henkelman and Jonsson, J Chem Phys, 113, 9978-9985 (2000).</p>
-<p id="id1"><strong>(Henkelman2)</strong> Henkelman, Uberuaga, Jonsson, J Chem Phys, 113,
-9901-9904 (2000).</p>
-</div>
-</div>
+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+</P>
+<P>The forces due to this fix are imposed during an energy minimization,
+as invoked by the <A HREF = "minimize.html">minimize</A> command via the
+<A HREF = "neb.html">neb</A> command.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This command can only be used if LAMMPS was built with the REPLICA
+package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
+for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "neb.html">neb</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<A NAME = "Henkelman"></A>
 
+<P><B>(Henkelman1)</B> Henkelman and Jonsson, J Chem Phys, 113, 9978-9985 (2000).
+</P>
+<A NAME = "Henkelman"></A>
 
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+<P><B>(Henkelman2)</B> Henkelman, Uberuaga, Jonsson, J Chem Phys, 113,
+9901-9904 (2000).
+</P>
+</HTML>
diff --git a/doc/fix_nh.html b/doc/fix_nh.html
index 87f7dc1d87..103fc7321e 100644
--- a/doc/fix_nh.html
+++ b/doc/fix_nh.html
@@ -1,306 +1,193 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="fix-nvt-command">
-<span id="index-0"></span><h1>fix nvt command<a class="headerlink" href="#fix-nvt-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-nvt-cuda-command">
-<h1>fix nvt/cuda command<a class="headerlink" href="#fix-nvt-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-nvt-omp-command">
-<h1>fix nvt/omp command<a class="headerlink" href="#fix-nvt-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-npt-command">
-<h1>fix npt command<a class="headerlink" href="#fix-npt-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-npt-cuda-command">
-<h1>fix npt/cuda command<a class="headerlink" href="#fix-npt-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-npt-omp-command">
-<h1>fix npt/omp command<a class="headerlink" href="#fix-npt-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-nph-command">
-<h1>fix nph command<a class="headerlink" href="#fix-nph-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-nph-omp-command">
-<h1>fix nph/omp command<a class="headerlink" href="#fix-nph-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID style_name keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>style_name = <em>nvt</em> or <em>npt</em> or <em>nph</em></li>
-<li>one or more keyword/value pairs may be appended</li>
-</ul>
-<pre class="literal-block">
-keyword = <em>temp</em> or <em>iso</em> or <em>aniso</em> or <em>tri</em> or <em>x</em> or <em>y</em> or <em>z</em> or <em>xy</em> or <em>yz</em> or <em>xz</em> or <em>couple</em> or <em>tchain</em> or <em>pchain</em> or <em>mtk</em> or <em>tloop</em> or <em>ploop</em> or <em>nreset</em> or <em>drag</em> or <em>dilate</em> or <em>scalexy</em> or <em>scaleyz</em> or <em>scalexz</em> or <em>flip</em> or <em>fixedpoint</em>
-  <em>temp</em> values = Tstart Tstop Tdamp
+
+
+<HR>
+
+<H3>fix nvt command 
+</H3>
+<H3>fix nvt/cuda command 
+</H3>
+<H3>fix nvt/omp command 
+</H3>
+<H3>fix npt command 
+</H3>
+<H3>fix npt/cuda command 
+</H3>
+<H3>fix npt/omp command 
+</H3>
+<H3>fix nph command 
+</H3>
+<H3>fix nph/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID style_name keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>style_name = <I>nvt</I> or <I>npt</I> or <I>nph</I> 
+
+<LI>one or more keyword/value pairs may be appended 
+
+<PRE>keyword = <I>temp</I> or <I>iso</I> or <I>aniso</I> or <I>tri</I> or <I>x</I> or <I>y</I> or <I>z</I> or <I>xy</I> or <I>yz</I> or <I>xz</I> or <I>couple</I> or <I>tchain</I> or <I>pchain</I> or <I>mtk</I> or <I>tloop</I> or <I>ploop</I> or <I>nreset</I> or <I>drag</I> or <I>dilate</I> or <I>scalexy</I> or <I>scaleyz</I> or <I>scalexz</I> or <I>flip</I> or <I>fixedpoint</I>
+  <I>temp</I> values = Tstart Tstop Tdamp
     Tstart,Tstop = external temperature at start/end of run
     Tdamp = temperature damping parameter (time units)
-  <em>iso</em> or <em>aniso</em> or <em>tri</em> values = Pstart Pstop Pdamp
+  <I>iso</I> or <I>aniso</I> or <I>tri</I> values = Pstart Pstop Pdamp
     Pstart,Pstop = scalar external pressure at start/end of run (pressure units)
     Pdamp = pressure damping parameter (time units)
-  <em>x</em> or <em>y</em> or <em>z</em> or <em>xy</em> or <em>yz</em> or <em>xz</em> values = Pstart Pstop Pdamp
+  <I>x</I> or <I>y</I> or <I>z</I> or <I>xy</I> or <I>yz</I> or <I>xz</I> values = Pstart Pstop Pdamp
     Pstart,Pstop = external stress tensor component at start/end of run (pressure units)
     Pdamp = stress damping parameter (time units)
-  <em>couple</em> = <em>none</em> or <em>xyz</em> or <em>xy</em> or <em>yz</em> or <em>xz</em>
-  <em>tchain</em> value = N
+  <I>couple</I> = <I>none</I> or <I>xyz</I> or <I>xy</I> or <I>yz</I> or <I>xz</I>
+  <I>tchain</I> value = N
     N = length of thermostat chain (1 = single thermostat)
-  <em>pchain</em> values = N
+  <I>pchain</I> values = N
     N length of thermostat chain on barostat (0 = no thermostat)
-  <em>mtk</em> value = <em>yes</em> or <em>no</em> = add in MTK adjustment term or not
-  <em>tloop</em> value = M
+  <I>mtk</I> value = <I>yes</I> or <I>no</I> = add in MTK adjustment term or not
+  <I>tloop</I> value = M
     M = number of sub-cycles to perform on thermostat
-  <em>ploop</em> value = M
+  <I>ploop</I> value = M
     M = number of sub-cycles to perform on barostat thermostat
-  <em>nreset</em> value = reset reference cell every this many timesteps
-  <em>drag</em> value = Df
+  <I>nreset</I> value = reset reference cell every this many timesteps
+  <I>drag</I> value = Df
     Df = drag factor added to barostat/thermostat (0.0 = no drag)
-  <em>dilate</em> value = dilate-group-ID
+  <I>dilate</I> value = dilate-group-ID
     dilate-group-ID = only dilate atoms in this group due to barostat volume changes
-  <em>scalexy</em> value = <em>yes</em> or <em>no</em> = scale xy with ly
-  <em>scaleyz</em> value = <em>yes</em> or <em>no</em> = scale yz with lz
-  <em>scalexz</em> value = <em>yes</em> or <em>no</em> = scale xz with lz
-  <em>flip</em> value = <em>yes</em> or <em>no</em> = allow or disallow box flips when it becomes highly skewed
-  <em>fixedpoint</em> values = x y z
-    x,y,z = perform barostat dilation/contraction around this point (distance units)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all nvt temp 300.0 300.0 100.0
+  <I>scalexy</I> value = <I>yes</I> or <I>no</I> = scale xy with ly
+  <I>scaleyz</I> value = <I>yes</I> or <I>no</I> = scale yz with lz
+  <I>scalexz</I> value = <I>yes</I> or <I>no</I> = scale xz with lz
+  <I>flip</I> value = <I>yes</I> or <I>no</I> = allow or disallow box flips when it becomes highly skewed
+  <I>fixedpoint</I> values = x y z
+    x,y,z = perform barostat dilation/contraction around this point (distance units) 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all nvt temp 300.0 300.0 100.0
 fix 1 water npt temp 300.0 300.0 100.0 iso 0.0 0.0 1000.0
 fix 2 jello npt temp 300.0 300.0 100.0 tri 5.0 5.0 1000.0
-fix 2 ice nph x 1.0 1.0 0.5 y 2.0 2.0 0.5 z 3.0 3.0 0.5 yz 0.1 0.1 0.5 xz 0.2 0.2 0.5 xy 0.3 0.3 0.5 nreset 1000
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>These commands perform time integration on Nose-Hoover style
+fix 2 ice nph x 1.0 1.0 0.5 y 2.0 2.0 0.5 z 3.0 3.0 0.5 yz 0.1 0.1 0.5 xz 0.2 0.2 0.5 xy 0.3 0.3 0.5 nreset 1000 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>These commands perform time integration on Nose-Hoover style
 non-Hamiltonian equations of motion which are designed to generate
 positions and velocities sampled from the canonical (nvt),
 isothermal-isobaric (npt), and isenthalpic (nph) ensembles.  This
 updates the position and velocity for atoms in the group each
-timestep.</p>
-<p>The thermostatting and barostatting is achieved by adding some dynamic
+timestep.
+</P>
+<P>The thermostatting and barostatting is achieved by adding some dynamic
 variables which are coupled to the particle velocities
 (thermostatting) and simulation domain dimensions (barostatting).  In
 addition to basic thermostatting and barostatting, these fixes can
 also create a chain of thermostats coupled to the particle thermostat,
 and another chain of thermostats coupled to the barostat
 variables. The barostat can be coupled to the overall box volume, or
-to individual dimensions, including the <em>xy</em>, <em>xz</em> and <em>yz</em> tilt
+to individual dimensions, including the <I>xy</I>, <I>xz</I> and <I>yz</I> tilt
 dimensions. The external pressure of the barostat can be specified as
 either a scalar pressure (isobaric ensemble) or as components of a
 symmetric stress tensor (constant stress ensemble).  When used
 correctly, the time-averaged temperature and stress tensor of the
 particles will match the target values specified by Tstart/Tstop and
-Pstart/Pstop.</p>
-<p>The equations of motion used are those of Shinoda et al in
-<a class="reference internal" href="pair_sdk.html#shinoda"><span>(Shinoda)</span></a>, which combine the hydrostatic equations of
-Martyna, Tobias and Klein in <a class="reference internal" href="fix_rigid.html#martyna"><span>(Martyna)</span></a> with the strain
+Pstart/Pstop.
+</P>
+<P>The equations of motion used are those of Shinoda et al in
+<A HREF = "#Shinoda">(Shinoda)</A>, which combine the hydrostatic equations of
+Martyna, Tobias and Klein in <A HREF = "#Martyna">(Martyna)</A> with the strain
 energy proposed by Parrinello and Rahman in
-<a class="reference internal" href="fix_nh_eff.html#parrinello"><span>(Parrinello)</span></a>.  The time integration schemes closely
+<A HREF = "#Parrinello">(Parrinello)</A>.  The time integration schemes closely
 follow the time-reversible measure-preserving Verlet and rRESPA
-integrators derived by Tuckerman et al. in <a class="reference internal" href="run_style.html#tuckerman"><span>(Tuckerman)</span></a>.</p>
-<hr class="docutils" />
-<p>The thermostat parameters for fix styles <em>nvt</em> and <em>npt</em> is specified
-using the <em>temp</em> keyword.  Other thermostat-related keywords are
-<em>tchain</em>, <em>tloop</em> and <em>drag</em>, which are discussed below.</p>
-<p>The thermostat is applied to only the translational degrees of freedom
+integrators derived by Tuckerman et al. in <A HREF = "#Tuckerman">(Tuckerman)</A>.
+</P>
+<HR>
+
+<P>The thermostat parameters for fix styles <I>nvt</I> and <I>npt</I> is specified
+using the <I>temp</I> keyword.  Other thermostat-related keywords are
+<I>tchain</I>, <I>tloop</I> and <I>drag</I>, which are discussed below.
+</P>
+<P>The thermostat is applied to only the translational degrees of freedom
 for the particles.  The translational degrees of freedom can also have
 a bias velocity removed before thermostatting takes place; see the
 description below.  The desired temperature at each timestep is a
-ramped value during the run from <em>Tstart</em> to <em>Tstop</em>.  The <em>Tdamp</em>
+ramped value during the run from <I>Tstart</I> to <I>Tstop</I>.  The <I>Tdamp</I>
 parameter is specified in time units and determines how rapidly the
 temperature is relaxed.  For example, a value of 10.0 means to relax
 the temperature in a timespan of (roughly) 10 time units (e.g. tau or
-fmsec or psec - see the <a class="reference internal" href="units.html"><em>units</em></a> command).  The atoms in the
+fmsec or psec - see the <A HREF = "units.html">units</A> command).  The atoms in the
 fix group are the only ones whose velocities and positions are updated
-by the velocity/position update portion of the integration.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">A Nose-Hoover thermostat will not work well for
-arbitrary values of <em>Tdamp</em>.  If <em>Tdamp</em> is too small, the temperature
+by the velocity/position update portion of the integration.
+</P>
+<P>IMPORTANT NOTE: A Nose-Hoover thermostat will not work well for
+arbitrary values of <I>Tdamp</I>.  If <I>Tdamp</I> is too small, the temperature
 can fluctuate wildly; if it is too large, the temperature will take a
 very long time to equilibrate.  A good choice for many models is a
-<em>Tdamp</em> of around 100 timesteps.  Note that this is NOT the same as
-100 time units for most <a class="reference internal" href="units.html"><em>units</em></a> settings.</p>
-</div>
-<hr class="docutils" />
-<p>The barostat parameters for fix styles <em>npt</em> and <em>nph</em> is specified
-using one or more of the <em>iso</em>, <em>aniso</em>, <em>tri</em>, <em>x</em>, <em>y</em>, <em>z</em>, <em>xy</em>,
-<em>xz</em>, <em>yz</em>, and <em>couple</em> keywords.  These keywords give you the
+<I>Tdamp</I> of around 100 timesteps.  Note that this is NOT the same as
+100 time units for most <A HREF = "units.html">units</A> settings.
+</P>
+<HR>
+
+<P>The barostat parameters for fix styles <I>npt</I> and <I>nph</I> is specified
+using one or more of the <I>iso</I>, <I>aniso</I>, <I>tri</I>, <I>x</I>, <I>y</I>, <I>z</I>, <I>xy</I>,
+<I>xz</I>, <I>yz</I>, and <I>couple</I> keywords.  These keywords give you the
 ability to specify all 6 components of an external stress tensor, and
 to couple various of these components together so that the dimensions
 they represent are varied together during a constant-pressure
-simulation.</p>
-<p>Other barostat-related keywords are <em>pchain</em>, <em>mtk</em>, <em>ploop</em>,
-<em>nreset</em>, <em>drag</em>, and <em>dilate</em>, which are discussed below.</p>
-<p>Orthogonal simulation boxes have 3 adjustable dimensions (x,y,z).
+simulation.
+</P>
+<P>Other barostat-related keywords are <I>pchain</I>, <I>mtk</I>, <I>ploop</I>,
+<I>nreset</I>, <I>drag</I>, and <I>dilate</I>, which are discussed below.
+</P>
+<P>Orthogonal simulation boxes have 3 adjustable dimensions (x,y,z).
 Triclinic (non-orthogonal) simulation boxes have 6 adjustable
-dimensions (x,y,z,xy,xz,yz).  The <a class="reference internal" href="create_box.html"><em>create_box</em></a>, <a class="reference internal" href="read_data.html"><em>read data</em></a>, and <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands
+dimensions (x,y,z,xy,xz,yz).  The <A HREF = "create_box.html">create_box</A>, <A HREF = "read_data.html">read
+data</A>, and <A HREF = "read_restart.html">read_restart</A> commands
 specify whether the simulation box is orthogonal or non-orthogonal
-(triclinic) and explain the meaning of the xy,xz,yz tilt factors.</p>
-<p>The target pressures for each of the 6 components of the stress tensor
-can be specified independently via the <em>x</em>, <em>y</em>, <em>z</em>, <em>xy</em>, <em>xz</em>, <em>yz</em>
+(triclinic) and explain the meaning of the xy,xz,yz tilt factors.
+</P>
+<P>The target pressures for each of the 6 components of the stress tensor
+can be specified independently via the <I>x</I>, <I>y</I>, <I>z</I>, <I>xy</I>, <I>xz</I>, <I>yz</I>
 keywords, which correspond to the 6 simulation box dimensions.  For
 each component, the external pressure or tensor component at each
-timestep is a ramped value during the run from <em>Pstart</em> to <em>Pstop</em>.
+timestep is a ramped value during the run from <I>Pstart</I> to <I>Pstop</I>.
 If a target pressure is specified for a component, then the
 corresponding box dimension will change during a simulation.  For
-example, if the <em>y</em> keyword is used, the y-box length will change.  If
-the <em>xy</em> keyword is used, the xy tilt factor will change.  A box
+example, if the <I>y</I> keyword is used, the y-box length will change.  If
+the <I>xy</I> keyword is used, the xy tilt factor will change.  A box
 dimension will not change if that component is not specified, although
-you have the option to change that dimension via the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> command.</p>
-<p>Note that in order to use the <em>xy</em>, <em>xz</em>, or <em>yz</em> keywords, the
+you have the option to change that dimension via the <A HREF = "fix_deform.html">fix
+deform</A> command.
+</P>
+<P>Note that in order to use the <I>xy</I>, <I>xz</I>, or <I>yz</I> keywords, the
 simulation box must be triclinic, even if its initial tilt factors are
-0.0.</p>
-<p>For all barostat keywords, the <em>Pdamp</em> parameter operates like the
-<em>Tdamp</em> parameter, determining the time scale on which pressure is
+0.0.
+</P>
+<P>For all barostat keywords, the <I>Pdamp</I> parameter operates like the
+<I>Tdamp</I> parameter, determining the time scale on which pressure is
 relaxed.  For example, a value of 10.0 means to relax the pressure in
 a timespan of (roughly) 10 time units (e.g. tau or fmsec or psec - see
-the <a class="reference internal" href="units.html"><em>units</em></a> command).</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">A Nose-Hoover barostat will not work well for
-arbitrary values of <em>Pdamp</em>.  If <em>Pdamp</em> is too small, the pressure
+the <A HREF = "units.html">units</A> command).
+</P>
+<P>IMPORTANT NOTE: A Nose-Hoover barostat will not work well for
+arbitrary values of <I>Pdamp</I>.  If <I>Pdamp</I> is too small, the pressure
 and volume can fluctuate wildly; if it is too large, the pressure will
 take a very long time to equilibrate.  A good choice for many models
-is a <em>Pdamp</em> of around 1000 timesteps.  Note that this is NOT the same
-as 1000 time units for most <a class="reference internal" href="units.html"><em>units</em></a> settings.</p>
-</div>
-<p>Regardless of what atoms are in the fix group (the only atoms which
+is a <I>Pdamp</I> of around 1000 timesteps.  Note that this is NOT the same
+as 1000 time units for most <A HREF = "units.html">units</A> settings.
+</P>
+<P>Regardless of what atoms are in the fix group (the only atoms which
 are time integrated), a global pressure or stress tensor is computed
 for all atoms.  Similarly, when the size of the simulation box is
 changed, all atoms are re-scaled to new positions, unless the keyword
-<em>dilate</em> is specified with a <em>dilate-group-ID</em> for a group that
+<I>dilate</I> is specified with a <I>dilate-group-ID</I> for a group that
 represents a subset of the atoms.  This can be useful, for example, to
 leave the coordinates of atoms in a solid substrate unchanged and
 controlling the pressure of a surrounding fluid.  This option should
@@ -308,64 +195,70 @@ be used with care, since it can be unphysical to dilate some atoms and
 not others, because it can introduce large, instantaneous
 displacements between a pair of atoms (one dilated, one not) that are
 far from the dilation origin.  Also note that for atoms not in the fix
-group, a separate time integration fix like <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> or
-<a class="reference internal" href=""><em>fix nvt</em></a> can be used on them, independent of whether they
-are dilated or not.</p>
-<hr class="docutils" />
-<p>The <em>couple</em> keyword allows two or three of the diagonal components of
-the pressure tensor to be &#8220;coupled&#8221; together.  The value specified
-with the keyword determines which are coupled.  For example, <em>xz</em>
-means the <em>Pxx</em> and <em>Pzz</em> components of the stress tensor are coupled.
-<em>Xyz</em> means all 3 diagonal components are coupled.  Coupling means two
+group, a separate time integration fix like <A HREF = "fix_nve.html">fix nve</A> or
+<A HREF = "fix_nh.html">fix nvt</A> can be used on them, independent of whether they
+are dilated or not.
+</P>
+<HR>
+
+<P>The <I>couple</I> keyword allows two or three of the diagonal components of
+the pressure tensor to be "coupled" together.  The value specified
+with the keyword determines which are coupled.  For example, <I>xz</I>
+means the <I>Pxx</I> and <I>Pzz</I> components of the stress tensor are coupled.
+<I>Xyz</I> means all 3 diagonal components are coupled.  Coupling means two
 things: the instantaneous stress will be computed as an average of the
 corresponding diagonal components, and the coupled box dimensions will
 be changed together in lockstep, meaning coupled dimensions will be
 dilated or contracted by the same percentage every timestep.  The
-<em>Pstart</em>, <em>Pstop</em>, <em>Pdamp</em> parameters for any coupled dimensions must
-be identical.  <em>Couple xyz</em> can be used for a 2d simulation; the <em>z</em>
-dimension is simply ignored.</p>
-<hr class="docutils" />
-<p>The <em>iso</em>, <em>aniso</em>, and <em>tri</em> keywords are simply shortcuts that are
-equivalent to specifying several other keywords together.</p>
-<p>The keyword <em>iso</em> means couple all 3 diagonal components together when
+<I>Pstart</I>, <I>Pstop</I>, <I>Pdamp</I> parameters for any coupled dimensions must
+be identical.  <I>Couple xyz</I> can be used for a 2d simulation; the <I>z</I>
+dimension is simply ignored.
+</P>
+<HR>
+
+<P>The <I>iso</I>, <I>aniso</I>, and <I>tri</I> keywords are simply shortcuts that are
+equivalent to specifying several other keywords together.
+</P>
+<P>The keyword <I>iso</I> means couple all 3 diagonal components together when
 pressure is computed (hydrostatic pressure), and dilate/contract the
-dimensions together.  Using &#8220;iso Pstart Pstop Pdamp&#8221; is the same as
-specifying these 4 keywords:</p>
-<div class="highlight-python"><div class="highlight"><pre>x Pstart Pstop Pdamp
+dimensions together.  Using "iso Pstart Pstop Pdamp" is the same as
+specifying these 4 keywords:
+</P>
+<PRE>x Pstart Pstop Pdamp
 y Pstart Pstop Pdamp
 z Pstart Pstop Pdamp
-couple xyz
-</pre></div>
-</div>
-<p>The keyword <em>aniso</em> means <em>x</em>, <em>y</em>, and <em>z</em> dimensions are controlled
-independently using the <em>Pxx</em>, <em>Pyy</em>, and <em>Pzz</em> components of the
+couple xyz 
+</PRE>
+<P>The keyword <I>aniso</I> means <I>x</I>, <I>y</I>, and <I>z</I> dimensions are controlled
+independently using the <I>Pxx</I>, <I>Pyy</I>, and <I>Pzz</I> components of the
 stress tensor as the driving forces, and the specified scalar external
-pressure.  Using &#8220;aniso Pstart Pstop Pdamp&#8221; is the same as specifying
-these 4 keywords:</p>
-<div class="highlight-python"><div class="highlight"><pre>x Pstart Pstop Pdamp
+pressure.  Using "aniso Pstart Pstop Pdamp" is the same as specifying
+these 4 keywords:
+</P>
+<PRE>x Pstart Pstop Pdamp
 y Pstart Pstop Pdamp
 z Pstart Pstop Pdamp
-couple none
-</pre></div>
-</div>
-<p>The keyword <em>tri</em> means <em>x</em>, <em>y</em>, <em>z</em>, <em>xy</em>, <em>xz</em>, and <em>yz</em> dimensions
+couple none 
+</PRE>
+<P>The keyword <I>tri</I> means <I>x</I>, <I>y</I>, <I>z</I>, <I>xy</I>, <I>xz</I>, and <I>yz</I> dimensions
 are controlled independently using their individual stress components
 as the driving forces, and the specified scalar pressure as the
-external normal stress.  Using &#8220;tri Pstart Pstop Pdamp&#8221; is the same as
-specifying these 7 keywords:</p>
-<div class="highlight-python"><div class="highlight"><pre>x Pstart Pstop Pdamp
+external normal stress.  Using "tri Pstart Pstop Pdamp" is the same as
+specifying these 7 keywords:
+</P>
+<PRE>x Pstart Pstop Pdamp
 y Pstart Pstop Pdamp
 z Pstart Pstop Pdamp
 xy 0.0 0.0 Pdamp
 yz 0.0 0.0 Pdamp
 xz 0.0 0.0 Pdamp
-couple none
-</pre></div>
-</div>
-<hr class="docutils" />
-<p>In some cases (e.g. for solids) the pressure (volume) and/or
+couple none 
+</PRE>
+<HR>
+
+<P>In some cases (e.g. for solids) the pressure (volume) and/or
 temperature of the system can oscillate undesirably when a Nose/Hoover
-barostat and thermostat is applied.  The optional <em>drag</em> keyword will
+barostat and thermostat is applied.  The optional <I>drag</I> keyword will
 damp these oscillations, although it alters the Nose/Hoover equations.
 A value of 0.0 (no drag) leaves the Nose/Hoover formalism unchanged.
 A non-zero value adds a drag term; the larger the value specified, the
@@ -375,370 +268,360 @@ is working.  Typically a value between 0.2 to 2.0 is sufficient to
 damp oscillations after a few periods. Note that use of the drag
 keyword will interfere with energy conservation and will also change
 the distribution of positions and velocities so that they do not
-correspond to the nominal NVT, NPT, or NPH ensembles.</p>
-<p>An alternative way to control initial oscillations is to use chain
-thermostats. The keyword <em>tchain</em> determines the number of thermostats
+correspond to the nominal NVT, NPT, or NPH ensembles.
+</P>
+<P>An alternative way to control initial oscillations is to use chain
+thermostats. The keyword <I>tchain</I> determines the number of thermostats
 in the particle thermostat. A value of 1 corresponds to the original
-Nose-Hoover thermostat. The keyword <em>pchain</em> specifies the number of
+Nose-Hoover thermostat. The keyword <I>pchain</I> specifies the number of
 thermostats in the chain thermostatting the barostat degrees of
 freedom. A value of 0 corresponds to no thermostatting of the
-barostat variables.</p>
-<p>The <em>mtk</em> keyword controls whether or not the correction terms due to
+barostat variables.
+</P>
+<P>The <I>mtk</I> keyword controls whether or not the correction terms due to
 Martyna, Tuckerman, and Klein are included in the equations of motion
-<a class="reference internal" href="fix_rigid.html#martyna"><span>(Martyna)</span></a>.  Specifying <em>no</em> reproduces the original
+<A HREF = "#Martyna">(Martyna)</A>.  Specifying <I>no</I> reproduces the original
 Hoover barostat, whose volume probability distribution function
 differs from the true NPT and NPH ensembles by a factor of 1/V.  Hence
-using <em>yes</em> is more correct, but in many cases the difference is
-negligible.</p>
-<p>The keyword <em>tloop</em> can be used to improve the accuracy of integration
+using <I>yes</I> is more correct, but in many cases the difference is
+negligible.
+</P>
+<P>The keyword <I>tloop</I> can be used to improve the accuracy of integration
 scheme at little extra cost.  The initial and final updates of the
-thermostat variables are broken up into <em>tloop</em> substeps, each of
-length <em>dt</em>/<em>tloop</em>. This corresponds to using a first-order
-Suzuki-Yoshida scheme <span class="xref std std-ref">(Tuckerman2006)</span>.  The keyword
-<em>ploop</em> does the same thing for the barostat thermostat.</p>
-<p>The keyword <em>nreset</em> controls how often the reference dimensions used
+thermostat variables are broken up into <I>tloop</I> substeps, each of
+length <I>dt</I>/<I>tloop</I>. This corresponds to using a first-order
+Suzuki-Yoshida scheme <A HREF = "#Tuckerman2006">(Tuckerman2006)</A>.  The keyword
+<I>ploop</I> does the same thing for the barostat thermostat.
+</P>
+<P>The keyword <I>nreset</I> controls how often the reference dimensions used
 to define the strain energy are reset.  If this keyword is not used,
 or is given a value of zero, then the reference dimensions are set to
 those of the initial simulation domain and are never changed. If the
 simulation domain changes significantly during the simulation, then
 the final average pressure tensor will differ significantly from the
-specified values of the external stress tensor.  A value of <em>nstep</em>
-means that every <em>nstep</em> timesteps, the reference dimensions are set
-to those of the current simulation domain.</p>
-<p>The <em>scaleyz</em>, <em>scalexz</em>, and <em>scalexy</em> keywords control whether or
+specified values of the external stress tensor.  A value of <I>nstep</I>
+means that every <I>nstep</I> timesteps, the reference dimensions are set
+to those of the current simulation domain.
+</P>
+<P>The <I>scaleyz</I>, <I>scalexz</I>, and <I>scalexy</I> keywords control whether or
 not the corresponding tilt factors are scaled with the associated box
 dimensions when barostatting triclinic periodic cells.  The default
-values <em>yes</em> will turn on scaling, which corresponds to adjusting the
+values <I>yes</I> will turn on scaling, which corresponds to adjusting the
 linear dimensions of the cell while preserving its shape.  Choosing
-<em>no</em> ensures that the tilt factors are not scaled with the box
+<I>no</I> ensures that the tilt factors are not scaled with the box
 dimensions. See below for restrictions and default values in different
 situations. In older versions of LAMMPS, scaling of tilt factors was
 not performed. The old behavior can be recovered by setting all three
-scale keywords to <em>no</em>.</p>
-<p>The <em>flip</em> keyword allows the tilt factors for a triclinic box to
+scale keywords to <I>no</I>.
+</P>
+<P>The <I>flip</I> keyword allows the tilt factors for a triclinic box to
 exceed half the distance of the parallel box length, as discussed
-below.  If the <em>flip</em> value is set to <em>yes</em>, the bound is enforced by
-flipping the box when it is exceeded.  If the <em>flip</em> value is set to
-<em>no</em>, the tilt will continue to change without flipping.  Note that if
+below.  If the <I>flip</I> value is set to <I>yes</I>, the bound is enforced by
+flipping the box when it is exceeded.  If the <I>flip</I> value is set to
+<I>no</I>, the tilt will continue to change without flipping.  Note that if
 applied stress induces large deformations (e.g. in a liquid), this
 means the box shape can tilt dramatically and LAMMPS will run less
 efficiently, due to the large volume of communication needed to
-acquire ghost atoms around a processor&#8217;s irregular-shaped sub-domain.
+acquire ghost atoms around a processor's irregular-shaped sub-domain.
 For extreme values of tilt, LAMMPS may also lose atoms and generate an
-error.</p>
-<p>The <em>fixedpoint</em> keyword specifies the fixed point for barostat volume
+error.
+</P>
+<P>The <I>fixedpoint</I> keyword specifies the fixed point for barostat volume
 changes. By default, it is the center of the box.  Whatever point is
 chosen will not move during the simulation.  For example, if the lower
 periodic boundaries pass through (0,0,0), and this point is provided
-to <em>fixedpoint</em>, then the lower periodic boundaries will remain at
+to <I>fixedpoint</I>, then the lower periodic boundaries will remain at
 (0,0,0), while the upper periodic boundaries will move twice as
 far. In all cases, the particle trajectories are unaffected by the
 chosen value, except for a time-dependent constant translation of
-positions.</p>
-<hr class="docutils" />
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Using a barostat coupled to tilt dimensions <em>xy</em>,
-<em>xz</em>, <em>yz</em> can sometimes result in arbitrarily large values of the
+positions.
+</P>
+<HR>
+
+<P>IMPORTANT NOTE: Using a barostat coupled to tilt dimensions <I>xy</I>,
+<I>xz</I>, <I>yz</I> can sometimes result in arbitrarily large values of the
 tilt dimensions, i.e. a dramatically deformed simulation box.  LAMMPS
 allows the tilt factors to grow a small amount beyond the normal limit
 of half the box length (0.6 times the box length), and then performs a
-box &#8220;flip&#8221; to an equivalent periodic cell.  See the discussion of the
-<em>flip</em> keyword above, to allow this bound to be exceeded, if desired.</p>
-</div>
-<p>The flip operation is described in more detail in the doc page for
-<a class="reference internal" href="fix_deform.html"><em>fix deform</em></a>.  Both the barostat dynamics and the atom
+box "flip" to an equivalent periodic cell.  See the discussion of the
+<I>flip</I> keyword above, to allow this bound to be exceeded, if desired.
+</P>
+<P>The flip operation is described in more detail in the doc page for
+<A HREF = "fix_deform.html">fix deform</A>.  Both the barostat dynamics and the atom
 trajectories are unaffected by this operation.  However, if a tilt
 factor is incremented by a large amount (1.5 times the box length) on
 a single timestep, LAMMPS can not accomodate this event and will
 terminate the simulation with an error. This error typically indicates
 that there is something badly wrong with how the simulation was
-constructed, such as specifying values of <em>Pstart</em> that are too far
+constructed, such as specifying values of <I>Pstart</I> that are too far
 from the current stress value, or specifying a timestep that is too
 large. Triclinic barostatting should be used with care. This also is
 true for other barostat styles, although they tend to be more
 forgiving of insults. In particular, it is important to recognize that
 equilibrium liquids can not support a shear stress and that
 equilibrium solids can not support shear stresses that exceed the
-yield stress.</p>
-<p>One exception to this rule is if the 1st dimension in the tilt factor
+yield stress.
+</P>
+<P>One exception to this rule is if the 1st dimension in the tilt factor
 (x for xy) is non-periodic.  In that case, the limits on the tilt
 factor are not enforced, since flipping the box in that dimension does
 not change the atom positions due to non-periodicity.  In this mode,
 if you tilt the system to extreme angles, the simulation will simply
-become inefficient due to the highly skewed simulation box.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Unlike the <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a> command which performs
+become inefficient due to the highly skewed simulation box.
+</P>
+<P>IMPORTANT NOTE: Unlike the <A HREF = "fix_temp_berendsen.html">fix
+temp/berendsen</A> command which performs
 thermostatting but NO time integration, these fixes perform
 thermostatting/barostatting AND time integration.  Thus you should not
-use any other time integration fix, such as <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> on
+use any other time integration fix, such as <A HREF = "fix_nve.html">fix nve</A> on
 atoms to which this fix is applied.  Likewise, fix nvt and fix npt
 should not normally be used on atoms that also have their temperature
-controlled by another fix - e.g. by <a class="reference internal" href=""><em>fix langevin</em></a> or <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a> commands.</p>
-</div>
-<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
+controlled by another fix - e.g. by <A HREF = "fix_nh.html">fix langevin</A> or <A HREF = "fix_temp_rescale.html">fix
+temp/rescale</A> commands.
+</P>
+<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting and barostatting.</p>
-<hr class="docutils" />
-<p>These fixes compute a temperature and pressure each timestep.  To do
-this, the fix creates its own computes of style &#8220;temp&#8221; and &#8220;pressure&#8221;,
-as if one of these two sets of commands had been issued:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp group-ID temp
-compute fix-ID_press group-ID pressure fix-ID_temp
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp all temp
-compute fix-ID_press all pressure fix-ID_temp
-</pre></div>
-</div>
-<p>See the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> and <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> commands for details.  Note that the
-IDs of the new computes are the fix-ID + underscore + &#8220;temp&#8221; or fix_ID
-+ underscore + &#8220;press&#8221;.  For fix nvt, the group for the new computes
+thermostatting and barostatting.
+</P>
+<HR>
+
+<P>These fixes compute a temperature and pressure each timestep.  To do
+this, the fix creates its own computes of style "temp" and "pressure",
+as if one of these two sets of commands had been issued:
+</P>
+<PRE>compute fix-ID_temp group-ID temp
+compute fix-ID_press group-ID pressure fix-ID_temp 
+</PRE>
+<PRE>compute fix-ID_temp all temp
+compute fix-ID_press all pressure fix-ID_temp 
+</PRE>
+<P>See the <A HREF = "compute_temp.html">compute temp</A> and <A HREF = "compute_pressure.html">compute
+pressure</A> commands for details.  Note that the
+IDs of the new computes are the fix-ID + underscore + "temp" or fix_ID
++ underscore + "press".  For fix nvt, the group for the new computes
 is the same as the fix group.  For fix nph and fix npt, the group for
-the new computes is &#8220;all&#8221; since pressure is computed for the entire
-system.</p>
-<p>Note that these are NOT the computes used by thermodynamic output (see
-the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>
-and <em>thermo_press</em>.  This means you can change the attributes of this
-fix&#8217;s temperature or pressure via the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
-or pressure during thermodynamic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
-It also means that changing attributes of <em>thermo_temp</em> or
-<em>thermo_press</em> will have no effect on this fix.</p>
-<p>Like other fixes that perform thermostatting, fix nvt and fix npt can
-be used with <a class="reference internal" href="compute.html"><em>compute commands</em></a> that calculate a
-temperature after removing a &#8220;bias&#8221; from the atom velocities.
+the new computes is "all" since pressure is computed for the entire
+system.
+</P>
+<P>Note that these are NOT the computes used by thermodynamic output (see
+the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>
+and <I>thermo_press</I>.  This means you can change the attributes of this
+fix's temperature or pressure via the
+<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
+or pressure during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
+custom</A> command using the appropriate compute-ID.
+It also means that changing attributes of <I>thermo_temp</I> or
+<I>thermo_press</I> will have no effect on this fix.
+</P>
+<P>Like other fixes that perform thermostatting, fix nvt and fix npt can
+be used with <A HREF = "compute.html">compute commands</A> that calculate a
+temperature after removing a "bias" from the atom velocities.
 E.g. removing the center-of-mass velocity from a group of atoms or
 only calculating temperature on the x-component of velocity or only
 calculating temperature for atoms in a geometric region.  This is not
-done by default, but only if the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command
+done by default, but only if the <A HREF = "fix_modify.html">fix_modify</A> command
 is used to assign a temperature compute to this fix that includes such
-a bias term.  See the doc pages for individual <a class="reference internal" href="compute.html"><em>compute commands</em></a> to determine which ones include a bias.  In
+a bias term.  See the doc pages for individual <A HREF = "compute.html">compute
+commands</A> to determine which ones include a bias.  In
 this case, the thermostat works in the following manner: the current
 temperature is calculated taking the bias into account, bias is
 removed from each atom, thermostatting is performed on the remaining
-thermal degrees of freedom, and the bias is added back in.</p>
-<hr class="docutils" />
-<p>These fixes can be used with either the <em>verlet</em> or <em>respa</em>
-<a class="reference internal" href="run_style.html"><em>integrators</em></a>. When using one of the barostat fixes
-with <em>respa</em>, LAMMPS uses an integrator constructed
+thermal degrees of freedom, and the bias is added back in.
+</P>
+<HR>
+
+<P>These fixes can be used with either the <I>verlet</I> or <I>respa</I> 
+<A HREF = "run_style.html">integrators</A>. When using one of the barostat fixes
+with <I>respa</I>, LAMMPS uses an integrator constructed
 according to the following factorization of the Liouville propagator
-(for two rRESPA levels):</p>
-<img alt="_images/fix_nh1.jpg" class="align-center" src="_images/fix_nh1.jpg" />
-<p>This factorization differs somewhat from that of Tuckerman et al., in that
+(for two rRESPA levels):
+</P>
+<CENTER><IMG SRC = "Eqs/fix_nh1.jpg">
+</CENTER>
+<P>This factorization differs somewhat from that of Tuckerman et al., in that
 the barostat is only updated at the outermost rRESPA level, whereas
-Tuckerman&#8217;s factorization requires splitting the pressure into pieces
+Tuckerman's factorization requires splitting the pressure into pieces
 corresponding to the forces computed at each rRESPA level. In theory, the
 latter method will exhibit better numerical stability. In practice,
-because Pdamp is normally chosen to be a large multiple of the
-outermost rRESPA timestep, the barostat dynamics are not the
-limiting factor for numerical stability. Both
-factorizations are time-reversible and can be shown to preserve the phase
-space measure of the underlying non-Hamiltonian equations of motion.</p>
-<hr class="docutils" />
-<p>The fix npt and fix nph commands can be used with rigid bodies or
+because Pdamp is normally chosen to be a large multiple of the 
+outermost rRESPA timestep, the barostat dynamics are not the 
+limiting factor for numerical stability. Both 
+factorizations are time-reversible and can be shown to preserve the phase 
+space measure of the underlying non-Hamiltonian equations of motion.
+</P>
+<HR>
+
+<P>The fix npt and fix nph commands can be used with rigid bodies or
 mixtures of rigid bodies and non-rigid particles (e.g. solvent).  But
-there are also <a class="reference internal" href="fix_rigid.html"><em>fix rigid/npt</em></a> and <a class="reference internal" href="fix_rigid.html"><em>fix rigid/nph</em></a> commands, which are typically a more natural
+there are also <A HREF = "fix_rigid.html">fix rigid/npt</A> and <A HREF = "fix_rigid.html">fix
+rigid/nph</A> commands, which are typically a more natural
 choice.  See the doc page for those commands for more discussion of
-the various ways to do this.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+the various ways to do this.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>These fixes writes the state of all the thermostat and barostat
-variables to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  See the
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for info on how to re-specify
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>These fixes writes the state of all the thermostat and barostat
+variables to <A HREF = "restart.html">binary restart files</A>.  See the
+<A HREF = "read_restart.html">read_restart</A> command for info on how to re-specify
 a fix in an input script that reads a restart file, so that the
-operation of the fix continues in an uninterrupted fashion.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> and <em>press</em> options are
+operation of the fix continues in an uninterrupted fashion.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> and <I>press</I> options are
 supported by these fixes.  You can use them to assign a
-<a class="reference internal" href="compute.html"><em>compute</em></a> you have defined to this fix which will be used
+<A HREF = "compute.html">compute</A> you have defined to this fix which will be used
 in its thermostatting or barostatting procedure, as described above.
 If you do this, note that the kinetic energy derived from the compute
 temperature should be consistent with the virial term computed using
 all atoms for the pressure.  LAMMPS will warn you if you choose to
-compute temperature on a subset of atoms.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If both the <em>temp</em> and <em>press</em> keywords are used in a
+compute temperature on a subset of atoms.
+</P>
+<P>IMPORTANT NOTE: If both the <I>temp</I> and <I>press</I> keywords are used in a
 single thermo_modify command (or in two separate commands), then the
 order in which the keywords are specified is important.  Note that a
-<a class="reference internal" href="compute_pressure.html"><em>pressure compute</em></a> defines its own temperature
-compute as an argument when it is specified.  The <em>temp</em> keyword will
+<A HREF = "compute_pressure.html">pressure compute</A> defines its own temperature
+compute as an argument when it is specified.  The <I>temp</I> keyword will
 override this (for the pressure compute being used by fix npt), but
-only if the <em>temp</em> keyword comes after the <em>press</em> keyword.  If the
-<em>temp</em> keyword comes before the <em>press</em> keyword, then the new pressure
-compute specified by the <em>press</em> keyword will be unaffected by the
-<em>temp</em> setting.</p>
-</div>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by these
+only if the <I>temp</I> keyword comes after the <I>press</I> keyword.  If the
+<I>temp</I> keyword comes before the <I>press</I> keyword, then the new pressure
+compute specified by the <I>press</I> keyword will be unaffected by the
+<I>temp</I> setting.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by these
 fixes to add the energy change induced by Nose/Hoover thermostatting
-and barostatting to the system&#8217;s potential energy as part of
-<a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
-<p>These fixes compute a global scalar and a global vector of quantities,
-which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar value calculated by
-these fixes is &#8220;extensive&#8221;; the vector values are &#8220;intensive&#8221;.</p>
-<p>The scalar is the cumulative energy change due to the fix.</p>
-<p>The vector stores internal Nose/Hoover thermostat and barostat
+and barostatting to the system's potential energy as part of
+<A HREF = "thermo_style.html">thermodynamic output</A>.
+</P>
+<P>These fixes compute a global scalar and a global vector of quantities,
+which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  The scalar value calculated by
+these fixes is "extensive"; the vector values are "intensive".
+</P>
+<P>The scalar is the cumulative energy change due to the fix.
+</P>
+<P>The vector stores internal Nose/Hoover thermostat and barostat
 variables.  The number and meaning of the vector values depends on
-which fix is used and the settings for keywords <em>tchain</em> and <em>pchain</em>,
+which fix is used and the settings for keywords <I>tchain</I> and <I>pchain</I>,
 which specify the number of Nose/Hoover chains for the thermostat and
-barostat.  If no thermostatting is done, then <em>tchain</em> is 0.  If no
-barostatting is done, then <em>pchain</em> is 0.  In the following list,
-&#8220;ndof&#8221; is 0, 1, 3, or 6, and is the number of degrees of freedom in
+barostat.  If no thermostatting is done, then <I>tchain</I> is 0.  If no
+barostatting is done, then <I>pchain</I> is 0.  In the following list,
+"ndof" is 0, 1, 3, or 6, and is the number of degrees of freedom in
 the barostat.  Its value is 0 if no barostat is used, else its value
 is 6 if any off-diagonal stress tensor component is barostatted, else
-its value is 1 if <em>couple xyz</em> is used or <em>couple xy</em> for a 2d
-simulation, otherwise its value is 3.</p>
-<p>The order of values in the global vector and their meaning is as
+its value is 1 if <I>couple xyz</I> is used or <I>couple xy</I> for a 2d
+simulation, otherwise its value is 3.
+</P>
+<P>The order of values in the global vector and their meaning is as
 follows.  The notation means there are tchain values for eta, followed
-by tchain for eta_dot, followed by ndof for omega, etc:</p>
-<ul class="simple">
-<li>eta[tchain] = particle thermostat displacements (unitless)</li>
-<li>eta_dot[tchain] = particle thermostat velocities (1/time units)</li>
-<li>omega[ndof] = barostat displacements (unitless)</li>
-<li>omega_dot[ndof] = barostat velocities (1/time units)</li>
-<li>etap[pchain] = barostat thermostat displacements (unitless)</li>
-<li>etap_dot[pchain] = barostat thermostat velocities (1/time units)</li>
-<li>PE_eta[tchain] = potential energy of each particle thermostat displacement (energy units)</li>
-<li>KE_eta_dot[tchain] = kinetic energy of each particle thermostat velocity (energy units)</li>
-<li>PE_omega[ndof] = potential energy of each barostat displacement (energy units)</li>
-<li>KE_omega_dot[ndof] = kinetic energy of each barostat velocity (energy units)</li>
-<li>PE_etap[pchain] = potential energy of each barostat thermostat displacement (energy units)</li>
-<li>KE_etap_dot[pchain] = kinetic energy of each barostat thermostat velocity (energy units)</li>
-<li>PE_strain[1] = scalar strain energy (energy units)</li>
-</ul>
-<p>These fixes can ramp their external temperature and pressure over
-multiple runs, using the <em>start</em> and <em>stop</em> keywords of the
-<a class="reference internal" href="run.html"><em>run</em></a> command.  See the <a class="reference internal" href="run.html"><em>run</em></a> command for details of
-how to do this.</p>
-<p>These fixes are not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p><em>X</em>, <em>y</em>, <em>z</em> cannot be barostatted if the associated dimension is not
-periodic.  <em>Xy</em>, <em>xz</em>, and <em>yz</em> can only be barostatted if the
+by tchain for eta_dot, followed by ndof for omega, etc:
+</P>
+<UL><LI>eta[tchain] = particle thermostat displacements (unitless)
+<LI>eta_dot[tchain] = particle thermostat velocities (1/time units)
+<LI>omega[ndof] = barostat displacements (unitless)
+<LI>omega_dot[ndof] = barostat velocities (1/time units)
+<LI>etap[pchain] = barostat thermostat displacements (unitless)
+<LI>etap_dot[pchain] = barostat thermostat velocities (1/time units)
+<LI>PE_eta[tchain] = potential energy of each particle thermostat displacement (energy units)
+<LI>KE_eta_dot[tchain] = kinetic energy of each particle thermostat velocity (energy units)
+<LI>PE_omega[ndof] = potential energy of each barostat displacement (energy units)
+<LI>KE_omega_dot[ndof] = kinetic energy of each barostat velocity (energy units)
+<LI>PE_etap[pchain] = potential energy of each barostat thermostat displacement (energy units)
+<LI>KE_etap_dot[pchain] = kinetic energy of each barostat thermostat velocity (energy units)
+<LI>PE_strain[1] = scalar strain energy (energy units) 
+</UL>
+<P>These fixes can ramp their external temperature and pressure over
+multiple runs, using the <I>start</I> and <I>stop</I> keywords of the
+<A HREF = "run.html">run</A> command.  See the <A HREF = "run.html">run</A> command for details of
+how to do this.
+</P>
+<P>These fixes are not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P><I>X</I>, <I>y</I>, <I>z</I> cannot be barostatted if the associated dimension is not
+periodic.  <I>Xy</I>, <I>xz</I>, and <I>yz</I> can only be barostatted if the
 simulation domain is triclinic and the 2nd dimension in the keyword
-(<em>y</em> dimension in <em>xy</em>) is periodic.  <em>Z</em>, <em>xz</em>, and <em>yz</em>, cannot be
-barostatted for 2D simulations.  The <a class="reference internal" href="create_box.html"><em>create_box</em></a>,
-<a class="reference internal" href="read_data.html"><em>read data</em></a>, and <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+(<I>y</I> dimension in <I>xy</I>) is periodic.  <I>Z</I>, <I>xz</I>, and <I>yz</I>, cannot be
+barostatted for 2D simulations.  The <A HREF = "create_box.html">create_box</A>,
+<A HREF = "read_data.html">read data</A>, and <A HREF = "read_restart.html">read_restart</A>
 commands specify whether the simulation box is orthogonal or
 non-orthogonal (triclinic) and explain the meaning of the xy,xz,yz
-tilt factors.</p>
-<p>For the <em>temp</em> keyword, the final Tstop cannot be 0.0 since it would
+tilt factors.
+</P>
+<P>For the <I>temp</I> keyword, the final Tstop cannot be 0.0 since it would
 make the external T = 0.0 at some timestep during the simulation which
-is not allowed in the Nose/Hoover formulation.</p>
-<p>The <em>scaleyz yes</em> and <em>scalexz yes</em> keyword/value pairs can not be used
-for 2D simulations. <em>scaleyz yes</em>, <em>scalexz yes</em>, and <em>scalexy yes</em> options
+is not allowed in the Nose/Hoover formulation.
+</P>
+<P>The <I>scaleyz yes</I> and <I>scalexz yes</I> keyword/value pairs can not be used
+for 2D simulations. <I>scaleyz yes</I>, <I>scalexz yes</I>, and <I>scalexy yes</I> options
 can only be used if the 2nd dimension in the keyword is periodic,
 and if the tilt factor is not coupled to the barostat via keywords
-<em>tri</em>, <em>yz</em>, <em>xz</em>, and <em>xy</em>.</p>
-<p>These fixes can be used with dynamic groups as defined by the
-<a class="reference internal" href="group.html"><em>group</em></a> command.  Likewise they can be used with groups to
+<I>tri</I>, <I>yz</I>, <I>xz</I>, and <I>xy</I>.
+</P>
+<P>These fixes can be used with dynamic groups as defined by the
+<A HREF = "group.html">group</A> command.  Likewise they can be used with groups to
 which atoms are added or deleted over time, e.g. a deposition
 simulation.  However, the conservation properties of the thermostat
 and barostat are defined for systems with a static set of atoms.  You
 may observe odd behavior if the atoms in a group vary dramatically
-over time or the atom count becomes very small.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a>,
-<a class="reference internal" href="run_style.html"><em>run_style</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The keyword defaults are tchain = 3, pchain = 3, mtk = yes, tloop =
+over time or the atom count becomes very small.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_modify.html">fix_modify</A>,
+<A HREF = "run_style.html">run_style</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The keyword defaults are tchain = 3, pchain = 3, mtk = yes, tloop =
 ploop = 1, nreset = 0, drag = 0.0, dilate = all, couple = none,
-scaleyz = scalexz = scalexy = yes if periodic in 2nd dimension and
-not coupled to barostat, otherwise no.</p>
-<hr class="docutils" />
-<p id="martyna"><strong>(Martyna)</strong> Martyna, Tobias and Klein, J Chem Phys, 101, 4177 (1994).</p>
-<p id="parrinello"><strong>(Parrinello)</strong> Parrinello and Rahman, J Appl Phys, 52, 7182 (1981).</p>
-<p id="tuckerman"><strong>(Tuckerman)</strong> Tuckerman, Alejandre, Lopez-Rendon, Jochim, and
-Martyna, J Phys A: Math Gen, 39, 5629 (2006).</p>
-<p id="shinoda"><strong>(Shinoda)</strong> Shinoda, Shiga, and Mikami, Phys Rev B, 69, 134103 (2004).</p>
-</div>
-</div>
+scaleyz = scalexz = scalexy = yes if periodic in 2nd dimension and 
+not coupled to barostat, otherwise no.
+</P>
+<HR>
 
+<A NAME = "Martyna"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Martyna)</B> Martyna, Tobias and Klein, J Chem Phys, 101, 4177 (1994).
+</P>
+<A NAME = "Parrinello"></A>
 
-  <hr/>
+<P><B>(Parrinello)</B> Parrinello and Rahman, J Appl Phys, 52, 7182 (1981).
+</P>
+<A NAME = "Tuckerman"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+<P><B>(Tuckerman)</B> Tuckerman, Alejandre, Lopez-Rendon, Jochim, and
+Martyna, J Phys A: Math Gen, 39, 5629 (2006).
+</P>
+<A NAME = "Shinoda"></A>
 
-</footer>
-
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\ No newline at end of file
+<P><B>(Shinoda)</B> Shinoda, Shiga, and Mikami, Phys Rev B, 69, 134103 (2004).
+</P>
+</HTML>
diff --git a/doc/fix_nh_eff.html b/doc/fix_nh_eff.html
index ab1e4995fa..7d159b4bd6 100644
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@@ -1,183 +1,63 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="fix-nvt-eff-command">
-<span id="index-0"></span><h1>fix nvt/eff command<a class="headerlink" href="#fix-nvt-eff-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-npt-eff-command">
-<h1>fix npt/eff command<a class="headerlink" href="#fix-npt-eff-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-nph-eff-command">
-<h1>fix nph/eff command<a class="headerlink" href="#fix-nph-eff-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID style_name keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>style_name = <em>nvt/eff</em> or <em>npt/eff</em> or <em>nph/eff</em></li>
-</ul>
-<pre class="literal-block">
-one or more keyword value pairs may be appended
-keyword = <em>temp</em> or <em>iso</em> or <em>aniso</em> or <em>tri</em> or <em>x</em> or <em>y</em> or <em>z</em> or <em>xy</em> or <em>yz</em> or <em>xz</em> or <em>couple</em> or <em>tchain</em> or <em>pchain</em> or <em>mtk</em> or <em>tloop</em> or <em>ploop</em> or <em>nreset</em> or <em>drag</em> or <em>dilate</em>
-  <em>temp</em> values = Tstart Tstop Tdamp
+
+
+<HR>
+
+<H3>fix nvt/eff command 
+</H3>
+<H3>fix npt/eff command 
+</H3>
+<H3>fix nph/eff command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID style_name keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>style_name = <I>nvt/eff</I> or <I>npt/eff</I> or <I>nph/eff</I> 
+
+<PRE>one or more keyword value pairs may be appended
+keyword = <I>temp</I> or <I>iso</I> or <I>aniso</I> or <I>tri</I> or <I>x</I> or <I>y</I> or <I>z</I> or <I>xy</I> or <I>yz</I> or <I>xz</I> or <I>couple</I> or <I>tchain</I> or <I>pchain</I> or <I>mtk</I> or <I>tloop</I> or <I>ploop</I> or <I>nreset</I> or <I>drag</I> or <I>dilate</I>
+  <I>temp</I> values = Tstart Tstop Tdamp
     Tstart,Tstop = external temperature at start/end of run
     Tdamp = temperature damping parameter (time units)
-  <em>iso</em> or <em>aniso</em> or <em>tri</em> values = Pstart Pstop Pdamp
+  <I>iso</I> or <I>aniso</I> or <I>tri</I> values = Pstart Pstop Pdamp
     Pstart,Pstop = scalar external pressure at start/end of run (pressure units)
     Pdamp = pressure damping parameter (time units)
-  <em>x</em> or <em>y</em> or <em>z</em> or <em>xy</em> or <em>yz</em> or <em>xz</em> values = Pstart Pstop Pdamp
+  <I>x</I> or <I>y</I> or <I>z</I> or <I>xy</I> or <I>yz</I> or <I>xz</I> values = Pstart Pstop Pdamp
     Pstart,Pstop = external stress tensor component at start/end of run (pressure units)
     Pdamp = stress damping parameter (time units)
-  <em>couple</em> = <em>none</em> or <em>xyz</em> or <em>xy</em> or <em>yz</em> or <em>xz</em>
-  <em>tchain</em> value = length of thermostat chain (1 = single thermostat)
-  <em>pchain</em> values = length of thermostat chain on barostat (0 = no thermostat)
-  <em>mtk</em> value = <em>yes</em> or <em>no</em> = add in MTK adjustment term or not
-  <em>tloop</em> value = number of sub-cycles to perform on thermostat
-  <em>ploop</em> value = number of sub-cycles to perform on barostat thermostat
-  <em>nreset</em> value = reset reference cell every this many timesteps
-  <em>drag</em> value = drag factor added to barostat/thermostat (0.0 = no drag)
-  <em>dilate</em> value = <em>all</em> or <em>partial</em>
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all nvt/eff temp 300.0 300.0 0.1
+  <I>couple</I> = <I>none</I> or <I>xyz</I> or <I>xy</I> or <I>yz</I> or <I>xz</I>
+  <I>tchain</I> value = length of thermostat chain (1 = single thermostat)
+  <I>pchain</I> values = length of thermostat chain on barostat (0 = no thermostat)
+  <I>mtk</I> value = <I>yes</I> or <I>no</I> = add in MTK adjustment term or not
+  <I>tloop</I> value = number of sub-cycles to perform on thermostat
+  <I>ploop</I> value = number of sub-cycles to perform on barostat thermostat
+  <I>nreset</I> value = reset reference cell every this many timesteps
+  <I>drag</I> value = drag factor added to barostat/thermostat (0.0 = no drag)
+  <I>dilate</I> value = <I>all</I> or <I>partial</I> 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all nvt/eff temp 300.0 300.0 0.1
 fix 1 part npt/eff temp 300.0 300.0 0.1 iso 0.0 0.0 1.0
 fix 2 part npt/eff temp 300.0 300.0 0.1 tri 5.0 5.0 1.0
-fix 2 ice nph/eff x 1.0 1.0 0.5 y 2.0 2.0 0.5 z 3.0 3.0 0.5 yz 0.1 0.1 0.5 xz 0.2 0.2 0.5 xy 0.3 0.3 0.5 nreset 1000
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>These commands perform time integration on Nose-Hoover style
+fix 2 ice nph/eff x 1.0 1.0 0.5 y 2.0 2.0 0.5 z 3.0 3.0 0.5 yz 0.1 0.1 0.5 xz 0.2 0.2 0.5 xy 0.3 0.3 0.5 nreset 1000 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>These commands perform time integration on Nose-Hoover style
 non-Hamiltonian equations of motion for nuclei and electrons in the
-group for the <a class="reference internal" href="pair_eff.html"><em>electron force field</em></a> model.  The fixes
+group for the <A HREF = "pair_eff.html">electron force field</A> model.  The fixes
 are designed to generate positions and velocities sampled from the
 canonical (nvt), isothermal-isobaric (npt), and isenthalpic (nph)
 ensembles.  This is achieved by adding some dynamic variables which
@@ -186,26 +66,27 @@ domain dimensions (barostatting).  In addition to basic thermostatting
 and barostatting, these fixes can also create a chain of thermostats
 coupled to the particle thermostat, and another chain of thermostats
 coupled to the barostat variables. The barostat can be coupled to the
-overall box volume, or to individual dimensions, including the <em>xy</em>,
-<em>xz</em> and <em>yz</em> tilt dimensions. The external pressure of the barostat
+overall box volume, or to individual dimensions, including the <I>xy</I>,
+<I>xz</I> and <I>yz</I> tilt dimensions. The external pressure of the barostat
 can be specified as either a scalar pressure (isobaric ensemble) or as
 components of a symmetric stress tensor (constant stress ensemble).
 When used correctly, the time-averaged temperature and stress tensor
 of the particles will match the target values specified by
-Tstart/Tstop and Pstart/Pstop.</p>
-<p>The operation of these fixes is exactly like that described by the
-<a class="reference internal" href="fix_nh.html"><em>fix nvt, npt, and nph</em></a> commands, except that the radius
+Tstart/Tstop and Pstart/Pstop.
+</P>
+<P>The operation of these fixes is exactly like that described by the
+<A HREF = "fix_nh.html">fix nvt, npt, and nph</A> commands, except that the radius
 and radial velocity of electrons are also updated.  Likewise the
 temperature and pressure calculated by the fix, using the computes it
-creates (as discussed in the <a class="reference internal" href="fix_nh.html"><em>fix nvt, npt, and nph</em></a>
+creates (as discussed in the <A HREF = "fix_nh.html">fix nvt, npt, and nph</A>
 doc page), are performed with computes that include the eFF contribution
-to the temperature or kinetic energy from the electron radial velocity.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">there are two different pressures that can be reported
-for eFF when defining the pair_style (see <code class="xref doc docutils literal"><span class="pre">pair</span> <span class="pre">eff/cut</span></code> to understand these settings), one
+to the temperature or kinetic energy from the electron radial velocity.
+</P>
+<P>IMPORTANT NOTE: there are two different pressures that can be reported
+for eFF when defining the pair_style (see <A HREF = "pair_eff_cut.html">pair
+eff/cut</A> to understand these settings), one
 (default) that considers electrons do not contribute radial virial
-components (i.e. electrons treated as incompressible &#8216;rigid&#8217; spheres)
+components (i.e. electrons treated as incompressible 'rigid' spheres)
 and one that does.  The radial electronic contributions to the virials
 are only tallied if the flexible pressure option is set, and this will
 affect both global and per-atom quantities.  In principle, the true
@@ -213,118 +94,65 @@ pressure of a system is somewhere in between the rigid and the
 flexible eFF pressures, but, for most cases, the difference between
 these two pressures will not be significant over long-term averaged
 runs (i.e. even though the energy partitioning changes, the total
-energy remains similar).</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">currently, there is no available option for the user
+energy remains similar).
+</P>
+<P>IMPORTANT NOTE: currently, there is no available option for the user
 to set or create temperature distributions that include the radial
-electronic degrees of freedom with the <a class="reference internal" href="velocity.html"><em>velocity</em></a>
+electronic degrees of freedom with the <A HREF = "velocity.html">velocity</A>
 command, so the the user must allow for these degrees of freedom to
 equilibrate (i.e. equi-partitioning of energy) through time
-integration.</p>
-</div>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>See the doc page for the <a class="reference internal" href="fix_nh.html"><em>fix nvt, npt, and nph</em></a> commands
-for details.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the USER-EFF package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>Other restriction discussed on the doc page for the <a class="reference internal" href="fix_nh.html"><em>fix nvt, npt, and nph</em></a> commands also apply.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The temperature for systems (regions or groups) with
+integration.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>See the doc page for the <A HREF = "fix_nh.html">fix nvt, npt, and nph</A> commands
+for details.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the USER-EFF package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>Other restriction discussed on the doc page for the <A HREF = "fix_nh.html">fix nvt, npt, and
+nph</A> commands also apply.
+</P>
+<P>IMPORTANT NOTE: The temperature for systems (regions or groups) with
 only electrons and no nuclei is 0.0 (i.e. not defined) in the current
 temperature calculations, a practical example would be a uniform
 electron gas or a very hot plasma, where electrons remain delocalized
 from the nuclei.  This is because, even though electron virials are
 included in the temperature calculation, these are averaged over the
 nuclear degrees of freedom only.  In such cases a corrective term must
-be added to the pressure to get the correct kinetic contribution.</p>
-</div>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>,
-<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a>, <a class="reference internal" href="run_style.html"><em>run_style</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The keyword defaults are tchain = 3, pchain = 3, mtk = yes, tloop =
-ploop = 1, nreset = 0, drag = 0.0, dilate = all, and couple = none.</p>
-<hr class="docutils" />
-<p id="martyna"><strong>(Martyna)</strong> Martyna, Tobias and Klein, J Chem Phys, 101, 4177 (1994).</p>
-<p id="parrinello"><strong>(Parrinello)</strong> Parrinello and Rahman, J Appl Phys, 52, 7182 (1981).</p>
-<p id="tuckerman"><strong>(Tuckerman)</strong> Tuckerman, Alejandre, Lopez-Rendon, Jochim, and
-Martyna, J Phys A: Math Gen, 39, 5629 (2006).</p>
-<p id="shinoda"><strong>(Shinoda)</strong> Shinoda, Shiga, and Mikami, Phys Rev B, 69, 134103 (2004).</p>
-</div>
-</div>
+be added to the pressure to get the correct kinetic contribution.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_nh.html">fix nph</A>, <A HREF = "fix_nh.html">fix npt</A>,
+<A HREF = "fix_modify.html">fix_modify</A>, <A HREF = "run_style.html">run_style</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The keyword defaults are tchain = 3, pchain = 3, mtk = yes, tloop =
+ploop = 1, nreset = 0, drag = 0.0, dilate = all, and couple = none.
+</P>
+<HR>
 
+<A NAME = "Martyna"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Martyna)</B> Martyna, Tobias and Klein, J Chem Phys, 101, 4177 (1994).
+</P>
+<A NAME = "Parrinello"></A>
 
-  <hr/>
+<P><B>(Parrinello)</B> Parrinello and Rahman, J Appl Phys, 52, 7182 (1981).
+</P>
+<A NAME = "Tuckerman"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+<P><B>(Tuckerman)</B> Tuckerman, Alejandre, Lopez-Rendon, Jochim, and
+Martyna, J Phys A: Math Gen, 39, 5629 (2006).
+</P>
+<A NAME = "Shinoda"></A>
 
-</footer>
-
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-      </div>
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-  
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-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
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-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
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-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
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-    <script type="text/javascript" src="_static/js/theme.js"></script>
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\ No newline at end of file
+<P><B>(Shinoda)</B> Shinoda, Shiga, and Mikami, Phys Rev B, 69, 134103 (2004).
+</P>
+</HTML>
diff --git a/doc/fix_nph_asphere.html b/doc/fix_nph_asphere.html
index 811e03526d..a6022e235e 100644
--- a/doc/fix_nph_asphere.html
+++ b/doc/fix_nph_asphere.html
@@ -1,315 +1,159 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="fix-nph-asphere-command">
-<span id="index-0"></span><h1>fix nph/asphere command<a class="headerlink" href="#fix-nph-asphere-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-nph-asphere-omp-command">
-<h1>fix nph/asphere/omp command<a class="headerlink" href="#fix-nph-asphere-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nph/asphere args keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>nph/asphere = style name of this fix command</li>
-<li>additional barostat related keyword/value pairs from the <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> command can be appended</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all nph/asphere iso 0.0 0.0 1000.0
+
+
+<HR>
+
+<H3>fix nph/asphere command 
+</H3>
+<H3>fix nph/asphere/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID nph/asphere args keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>nph/asphere = style name of this fix command
+<LI>additional barostat related keyword/value pairs from the <A HREF = "fix_nh.html">fix nph</A> command can be appended 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all nph/asphere iso 0.0 0.0 1000.0
 fix 2 all nph/asphere x 5.0 5.0 1000.0
 fix 2 all nph/asphere x 5.0 5.0 1000.0 drag 0.2
-fix 2 water nph/asphere aniso 0.0 0.0 1000.0 dilate partial
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform constant NPH integration to update position, velocity,
+fix 2 water nph/asphere aniso 0.0 0.0 1000.0 dilate partial 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform constant NPH integration to update position, velocity,
 orientation, and angular velocity each timestep for aspherical or
 ellipsoidal particles in the group using a Nose/Hoover pressure
 barostat.  P is pressure; H is enthalpy.  This creates a system
-trajectory consistent with the isenthalpic ensemble.</p>
-<p>This fix differs from the <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> command, which assumes
-point particles and only updates their position and velocity.</p>
-<p>Additional parameters affecting the barostat are specified by keywords
-and values documented with the <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> command.  See,
-for example, discussion of the <em>aniso</em>, and <em>dilate</em> keywords.</p>
-<p>The particles in the fix group are the only ones whose velocities and
+trajectory consistent with the isenthalpic ensemble.
+</P>
+<P>This fix differs from the <A HREF = "fix_nh.html">fix nph</A> command, which assumes
+point particles and only updates their position and velocity.
+</P>
+<P>Additional parameters affecting the barostat are specified by keywords
+and values documented with the <A HREF = "fix_nh.html">fix nph</A> command.  See,
+for example, discussion of the <I>aniso</I>, and <I>dilate</I> keywords.
+</P>
+<P>The particles in the fix group are the only ones whose velocities and
 positions are updated by the velocity/position update portion of the
-NPH integration.</p>
-<p>Regardless of what particles are in the fix group, a global pressure is
+NPH integration.
+</P>
+<P>Regardless of what particles are in the fix group, a global pressure is
 computed for all particles.  Similarly, when the size of the simulation
 box is changed, all particles are re-scaled to new positions, unless the
-keyword <em>dilate</em> is specified with a value of <em>partial</em>, in which case
+keyword <I>dilate</I> is specified with a value of <I>partial</I>, in which case
 only the particles in the fix group are re-scaled.  The latter can be
 useful for leaving the coordinates of particles in a solid substrate
-unchanged and controlling the pressure of a surrounding fluid.</p>
-<hr class="docutils" />
-<p>This fix computes a temperature and pressure each timestep.  To do
-this, the fix creates its own computes of style &#8220;temp/asphere&#8221; and
-&#8220;pressure&#8221;, as if these commands had been issued:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp all temp/asphere
-compute fix-ID_press all pressure fix-ID_temp
-</pre></div>
-</div>
-<p>See the <a class="reference internal" href="compute_temp_asphere.html"><em>compute temp/asphere</em></a> and <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> commands for details.  Note that the
-IDs of the new computes are the fix-ID + underscore + &#8220;temp&#8221; or fix_ID
-+ underscore + &#8220;press&#8221;, and the group for the new computes is &#8220;all&#8221;
-since pressure is computed for the entire system.</p>
-<p>Note that these are NOT the computes used by thermodynamic output (see
-the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>
-and <em>thermo_press</em>.  This means you can change the attributes of this
-fix&#8217;s temperature or pressure via the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
-or pressure during thermodynamic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
-It also means that changing attributes of <em>thermo_temp</em> or
-<em>thermo_press</em> will have no effect on this fix.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+unchanged and controlling the pressure of a surrounding fluid.
+</P>
+<HR>
+
+<P>This fix computes a temperature and pressure each timestep.  To do
+this, the fix creates its own computes of style "temp/asphere" and
+"pressure", as if these commands had been issued:
+</P>
+<PRE>compute fix-ID_temp all temp/asphere
+compute fix-ID_press all pressure fix-ID_temp 
+</PRE>
+<P>See the <A HREF = "compute_temp_asphere.html">compute temp/asphere</A> and <A HREF = "compute_pressure.html">compute
+pressure</A> commands for details.  Note that the
+IDs of the new computes are the fix-ID + underscore + "temp" or fix_ID
++ underscore + "press", and the group for the new computes is "all"
+since pressure is computed for the entire system.
+</P>
+<P>Note that these are NOT the computes used by thermodynamic output (see
+the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>
+and <I>thermo_press</I>.  This means you can change the attributes of this
+fix's temperature or pressure via the
+<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
+or pressure during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
+custom</A> command using the appropriate compute-ID.
+It also means that changing attributes of <I>thermo_temp</I> or
+<I>thermo_press</I> will have no effect on this fix.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>This fix writes the state of the Nose/Hoover barostat to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>This fix writes the state of the Nose/Hoover barostat to <A HREF = "restart.html">binary
+restart files</A>.  See the <A HREF = "read_restart.html">read_restart</A>
 command for info on how to re-specify a fix in an input script that
 reads a restart file, so that the operation of the fix continues in an
-uninterrupted fashion.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> and <em>press</em> options are
+uninterrupted fashion.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> and <I>press</I> options are
 supported by this fix.  You can use them to assign a
-<a class="reference internal" href="compute.html"><em>compute</em></a> you have defined to this fix which will be used
+<A HREF = "compute.html">compute</A> you have defined to this fix which will be used
 in its thermostatting or barostatting procedure.  If you do this, note
 that the kinetic energy derived from the compute temperature should be
 consistent with the virial term computed using all atoms for the
 pressure.  LAMMPS will warn you if you choose to compute temperature
-on a subset of atoms.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
+on a subset of atoms.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
 fix to add the energy change induced by Nose/Hoover barostatting to
-the system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
-<p>This fix computes the same global scalar and global vector of
-quantities as does the <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> command.</p>
-<p>This fix can ramp its target pressure over multiple runs, using the
-<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
-<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
-<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the ASPHERE package.  It is only enabled if LAMMPS
-was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>This fix requires that atoms store torque and angular momementum and a
-quaternion as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a>
-command.</p>
-<p>All particles in the group must be finite-size.  They cannot be point
+the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
+output</A>.
+</P>
+<P>This fix computes the same global scalar and global vector of
+quantities as does the <A HREF = "fix_nh.html">fix nph</A> command.
+</P>
+<P>This fix can ramp its target pressure over multiple runs, using the
+<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
+<A HREF = "run.html">run</A> command for details of how to do this.
+</P>
+<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the ASPHERE package.  It is only enabled if LAMMPS
+was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>This fix requires that atoms store torque and angular momementum and a
+quaternion as defined by the <A HREF = "atom_style.html">atom_style ellipsoid</A>
+command.
+</P>
+<P>All particles in the group must be finite-size.  They cannot be point
 particles, but they can be aspherical or spherical as defined by their
-shape attribute.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nh.html"><em>fix nph</em></a>, <a class="reference internal" href="fix_nve_asphere.html"><em>fix nve_asphere</em></a>, <a class="reference internal" href="fix_nvt_asphere.html"><em>fix nvt_asphere</em></a>, <a class="reference internal" href="fix_npt_asphere.html"><em>fix npt_asphere</em></a>, <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
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-        &copy; Copyright .
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-
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-  
-
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-
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-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
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-        };
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\ No newline at end of file
+shape attribute.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nh.html">fix nph</A>, <A HREF = "fix_nve_asphere.html">fix nve_asphere</A>, <A HREF = "fix_nvt_asphere.html">fix
+nvt_asphere</A>, <A HREF = "fix_npt_asphere.html">fix
+npt_asphere</A>, <A HREF = "fix_modify.html">fix_modify</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_nph_sphere.html b/doc/fix_nph_sphere.html
index 0c768bcf34..f1b4ef9fcc 100644
--- a/doc/fix_nph_sphere.html
+++ b/doc/fix_nph_sphere.html
@@ -1,313 +1,154 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="fix-nph-sphere-command">
-<span id="index-0"></span><h1>fix nph/sphere command<a class="headerlink" href="#fix-nph-sphere-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-nph-sphere-omp-command">
-<h1>fix nph/sphere/omp command<a class="headerlink" href="#fix-nph-sphere-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nph/sphere args keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>nph/sphere = style name of this fix command</li>
-<li>additional barostat related keyword/value pairs from the <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> command can be appended</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all nph/sphere iso 0.0 0.0 1000.0
+
+
+<HR>
+
+<H3>fix nph/sphere command 
+</H3>
+<H3>fix nph/sphere/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID nph/sphere args keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>nph/sphere = style name of this fix command
+<LI>additional barostat related keyword/value pairs from the <A HREF = "fix_nh.html">fix nph</A> command can be appended 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all nph/sphere iso 0.0 0.0 1000.0
 fix 2 all nph/sphere x 5.0 5.0 1000.0
 fix 2 all nph/sphere x 5.0 5.0 1000.0 drag 0.2
-fix 2 water nph/sphere aniso 0.0 0.0 1000.0 dilate partial
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform constant NPH integration to update position, velocity, and
+fix 2 water nph/sphere aniso 0.0 0.0 1000.0 dilate partial 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform constant NPH integration to update position, velocity, and
 angular velocity each timestep for finite-size spherical particles in
 the group using a Nose/Hoover pressure barostat.  P is pressure; H is
 enthalpy.  This creates a system trajectory consistent with the
-isenthalpic ensemble.</p>
-<p>This fix differs from the <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> command, which assumes
-point particles and only updates their position and velocity.</p>
-<p>Additional parameters affecting the barostat are specified by keywords
-and values documented with the <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> command.  See,
-for example, discussion of the <em>aniso</em>, and <em>dilate</em> keywords.</p>
-<p>The particles in the fix group are the only ones whose velocities and
+isenthalpic ensemble.
+</P>
+<P>This fix differs from the <A HREF = "fix_nh.html">fix nph</A> command, which assumes
+point particles and only updates their position and velocity.
+</P>
+<P>Additional parameters affecting the barostat are specified by keywords
+and values documented with the <A HREF = "fix_nh.html">fix nph</A> command.  See,
+for example, discussion of the <I>aniso</I>, and <I>dilate</I> keywords.
+</P>
+<P>The particles in the fix group are the only ones whose velocities and
 positions are updated by the velocity/position update portion of the
-NPH integration.</p>
-<p>Regardless of what particles are in the fix group, a global pressure is
+NPH integration.
+</P>
+<P>Regardless of what particles are in the fix group, a global pressure is
 computed for all particles.  Similarly, when the size of the simulation
 box is changed, all particles are re-scaled to new positions, unless the
-keyword <em>dilate</em> is specified with a value of <em>partial</em>, in which case
+keyword <I>dilate</I> is specified with a value of <I>partial</I>, in which case
 only the particles in the fix group are re-scaled.  The latter can be
 useful for leaving the coordinates of particles in a solid substrate
-unchanged and controlling the pressure of a surrounding fluid.</p>
-<hr class="docutils" />
-<p>This fix computes a temperature and pressure each timestep.  To do
-this, the fix creates its own computes of style &#8220;temp/sphere&#8221; and
-&#8220;pressure&#8221;, as if these commands had been issued:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp all temp/sphere
-compute fix-ID_press all pressure fix-ID_temp
-</pre></div>
-</div>
-<p>See the <a class="reference internal" href="compute_temp_sphere.html"><em>compute temp/sphere</em></a> and <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> commands for details.  Note that the
-IDs of the new computes are the fix-ID + underscore + &#8220;temp&#8221; or fix_ID
-+ underscore + &#8220;press&#8221;, and the group for the new computes is &#8220;all&#8221;
-since pressure is computed for the entire system.</p>
-<p>Note that these are NOT the computes used by thermodynamic output (see
-the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>
-and <em>thermo_press</em>.  This means you can change the attributes of this
-fix&#8217;s temperature or pressure via the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
-or pressure during thermodynamic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
-It also means that changing attributes of <em>thermo_temp</em> or
-<em>thermo_press</em> will have no effect on this fix.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+unchanged and controlling the pressure of a surrounding fluid.
+</P>
+<HR>
+
+<P>This fix computes a temperature and pressure each timestep.  To do
+this, the fix creates its own computes of style "temp/sphere" and
+"pressure", as if these commands had been issued:
+</P>
+<PRE>compute fix-ID_temp all temp/sphere
+compute fix-ID_press all pressure fix-ID_temp 
+</PRE>
+<P>See the <A HREF = "compute_temp_sphere.html">compute temp/sphere</A> and <A HREF = "compute_pressure.html">compute
+pressure</A> commands for details.  Note that the
+IDs of the new computes are the fix-ID + underscore + "temp" or fix_ID
++ underscore + "press", and the group for the new computes is "all"
+since pressure is computed for the entire system.
+</P>
+<P>Note that these are NOT the computes used by thermodynamic output (see
+the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>
+and <I>thermo_press</I>.  This means you can change the attributes of this
+fix's temperature or pressure via the
+<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
+or pressure during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
+custom</A> command using the appropriate compute-ID.
+It also means that changing attributes of <I>thermo_temp</I> or
+<I>thermo_press</I> will have no effect on this fix.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>This fix writes the state of the Nose/Hoover barostat to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>This fix writes the state of the Nose/Hoover barostat to <A HREF = "restart.html">binary
+restart files</A>.  See the <A HREF = "read_restart.html">read_restart</A>
 command for info on how to re-specify a fix in an input script that
 reads a restart file, so that the operation of the fix continues in an
-uninterrupted fashion.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> and <em>press</em> options are
+uninterrupted fashion.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> and <I>press</I> options are
 supported by this fix.  You can use them to assign a
-<a class="reference internal" href="compute.html"><em>compute</em></a> you have defined to this fix which will be used
+<A HREF = "compute.html">compute</A> you have defined to this fix which will be used
 in its thermostatting or barostatting procedure.  If you do this, note
 that the kinetic energy derived from the compute temperature should be
 consistent with the virial term computed using all atoms for the
 pressure.  LAMMPS will warn you if you choose to compute temperature
-on a subset of atoms.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
+on a subset of atoms.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
 fix to add the energy change induced by Nose/Hoover barostatting to
-the system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
-<p>This fix computes the same global scalar and global vector of
-quantities as does the <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> command.</p>
-<p>This fix can ramp its target pressure over multiple runs, using the
-<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
-<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
-<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix requires that atoms store torque and angular velocity (omega)
-and a radius as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a>
-command.</p>
-<p>All particles in the group must be finite-size spheres.  They cannot
-be point particles.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nh.html"><em>fix nph</em></a>, <a class="reference internal" href="fix_nve_sphere.html"><em>fix nve_sphere</em></a>, <a class="reference internal" href="fix_nvt_sphere.html"><em>fix nvt_sphere</em></a>, <a class="reference internal" href="fix_npt_sphere.html"><em>fix npt_sphere</em></a>,
-<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
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-    <p>
-        &copy; Copyright .
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-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-
-  </div>
-  
-
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-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
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\ No newline at end of file
+the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
+output</A>.
+</P>
+<P>This fix computes the same global scalar and global vector of
+quantities as does the <A HREF = "fix_nh.html">fix nph</A> command.
+</P>
+<P>This fix can ramp its target pressure over multiple runs, using the
+<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
+<A HREF = "run.html">run</A> command for details of how to do this.
+</P>
+<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix requires that atoms store torque and angular velocity (omega)
+and a radius as defined by the <A HREF = "atom_style.html">atom_style sphere</A>
+command.
+</P>
+<P>All particles in the group must be finite-size spheres.  They cannot
+be point particles.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nh.html">fix nph</A>, <A HREF = "fix_nve_sphere.html">fix nve_sphere</A>, <A HREF = "fix_nvt_sphere.html">fix
+nvt_sphere</A>, <A HREF = "fix_npt_sphere.html">fix npt_sphere</A>,
+<A HREF = "fix_modify.html">fix_modify</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_nphug.html b/doc/fix_nphug.html
index 0747c9e095..9fb2140e7f 100644
--- a/doc/fix_nphug.html
+++ b/doc/fix_nphug.html
@@ -1,393 +1,239 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="fix-nphug-command">
-<span id="index-0"></span><h1>fix nphug command<a class="headerlink" href="#fix-nphug-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-nphug-omp-command">
-<h1>fix nphug/omp command<a class="headerlink" href="#fix-nphug-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nphug keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-</ul>
-<pre class="literal-block">
-one or more keyword value pairs may be appended
-keyword = <em>temp</em> or <em>iso</em> or <em>aniso</em> or <em>tri</em> or <em>x</em> or <em>y</em> or <em>z</em> or <em>couple</em> or <em>tchain</em> or <em>pchain</em> or <em>mtk</em> or <em>tloop</em> or <em>ploop</em> or <em>nreset</em> or <em>drag</em> or <em>dilate</em> or <em>scaleyz</em> or <em>scalexz</em> or <em>scalexy</em>
-  <em>temp</em> values = Value1 Value2 Tdamp
+
+
+<HR>
+
+<H3>fix nphug command 
+</H3>
+<H3>fix nphug/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID nphug keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<PRE>one or more keyword value pairs may be appended
+keyword = <I>temp</I> or <I>iso</I> or <I>aniso</I> or <I>tri</I> or <I>x</I> or <I>y</I> or <I>z</I> or <I>couple</I> or <I>tchain</I> or <I>pchain</I> or <I>mtk</I> or <I>tloop</I> or <I>ploop</I> or <I>nreset</I> or <I>drag</I> or <I>dilate</I> or <I>scaleyz</I> or <I>scalexz</I> or <I>scalexy</I>
+  <I>temp</I> values = Value1 Value2 Tdamp
     Value1, Value2 = Nose-Hoover target temperatures, ignored by Hugoniostat
     Tdamp = temperature damping parameter (time units)
-  <em>iso</em> or <em>aniso</em> or <em>tri</em> values = Pstart Pstop Pdamp
+  <I>iso</I> or <I>aniso</I> or <I>tri</I> values = Pstart Pstop Pdamp
     Pstart,Pstop = scalar external pressures, must be equal (pressure units)
     Pdamp = pressure damping parameter (time units)
-  <em>x</em> or <em>y</em> or <em>z</em> or <em>xy</em> or <em>yz</em> or <em>xz</em> values = Pstart Pstop Pdamp
+  <I>x</I> or <I>y</I> or <I>z</I> or <I>xy</I> or <I>yz</I> or <I>xz</I> values = Pstart Pstop Pdamp
     Pstart,Pstop = external stress tensor components, must be equal (pressure units)
     Pdamp = stress damping parameter (time units)
-  <em>couple</em> = <em>none</em> or <em>xyz</em> or <em>xy</em> or <em>yz</em> or <em>xz</em>
-  <em>tchain</em> value = length of thermostat chain (1 = single thermostat)
-  <em>pchain</em> values = length of thermostat chain on barostat (0 = no thermostat)
-  <em>mtk</em> value = <em>yes</em> or <em>no</em> = add in MTK adjustment term or not
-  <em>tloop</em> value = number of sub-cycles to perform on thermostat
-  <em>ploop</em> value = number of sub-cycles to perform on barostat thermostat
-  <em>nreset</em> value = reset reference cell every this many timesteps
-  <em>drag</em> value = drag factor added to barostat/thermostat (0.0 = no drag)
-  <em>dilate</em> value = <em>all</em> or <em>partial</em>
-  <em>scaleyz</em> value = <em>yes</em> or <em>no</em> = scale yz with lz
-  <em>scalexz</em> value = <em>yes</em> or <em>no</em> = scale xz with lz
-  <em>scalexy</em> value = <em>yes</em> or <em>no</em> = scale xy with ly
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix myhug all nphug temp 1.0 1.0 10.0 z 40.0 40.0 70.0
-fix myhug all nphug temp 1.0 1.0 10.0 iso 40.0 40.0 70.0 drag 200.0 tchain 1 pchain 0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command is a variant of the Nose-Hoover
-<a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> fix style.
+  <I>couple</I> = <I>none</I> or <I>xyz</I> or <I>xy</I> or <I>yz</I> or <I>xz</I>
+  <I>tchain</I> value = length of thermostat chain (1 = single thermostat)
+  <I>pchain</I> values = length of thermostat chain on barostat (0 = no thermostat)
+  <I>mtk</I> value = <I>yes</I> or <I>no</I> = add in MTK adjustment term or not
+  <I>tloop</I> value = number of sub-cycles to perform on thermostat
+  <I>ploop</I> value = number of sub-cycles to perform on barostat thermostat
+  <I>nreset</I> value = reset reference cell every this many timesteps
+  <I>drag</I> value = drag factor added to barostat/thermostat (0.0 = no drag)
+  <I>dilate</I> value = <I>all</I> or <I>partial</I>
+  <I>scaleyz</I> value = <I>yes</I> or <I>no</I> = scale yz with lz
+  <I>scalexz</I> value = <I>yes</I> or <I>no</I> = scale xz with lz
+  <I>scalexy</I> value = <I>yes</I> or <I>no</I> = scale xy with ly 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix myhug all nphug temp 1.0 1.0 10.0 z 40.0 40.0 70.0
+fix myhug all nphug temp 1.0 1.0 10.0 iso 40.0 40.0 70.0 drag 200.0 tchain 1 pchain 0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This command is a variant of the Nose-Hoover
+<A HREF = "fix_nh.html">fix npt</A> fix style.
 It performs time integration of the Hugoniostat equations
-of motion developed by Ravelo et al. <a class="reference internal" href="pair_lj_cubic.html#ravelo"><span>(Ravelo)</span></a>.
+of motion developed by Ravelo et al. <A HREF = "#Ravelo">(Ravelo)</A>.
 These equations compress the system to a state with average
-axial stress or pressure equal to the specified target value
+axial stress or pressure equal to the specified target value 
 and that satisfies the Rankine-Hugoniot (RH)
-jump conditions for steady shocks.</p>
-<p>The compression can be performed
+jump conditions for steady shocks.
+</P>
+<P>The compression can be performed 
 either
-hydrostatically (using keyword <em>iso</em>, <em>aniso</em>, or <em>tri</em>) or uniaxially
-(using keywords <em>x</em>, <em>y</em>, or <em>z</em>).  In the hydrostatic case,
+hydrostatically (using keyword <I>iso</I>, <I>aniso</I>, or <I>tri</I>) or uniaxially
+(using keywords <I>x</I>, <I>y</I>, or <I>z</I>).  In the hydrostatic case,
 the cell dimensions change dynamically so that the average axial stress
-in all three directions converges towards the specified target value.
-In the uniaxial case, the chosen cell dimension changes dynamically
+in all three directions converges towards the specified target value. 
+In the uniaxial case, the chosen cell dimension changes dynamically 
 so that the average
 axial stress in that direction converges towards the target value. The
-other two cell dimensions are kept fixed (zero lateral strain).</p>
-<p>This leads to the following additional restrictions on the keywords:</p>
-<ul class="simple">
-<li>One and only one of the following keywords should be used: <em>iso</em>, <em>aniso</em>, <em>tri</em>, <em>x</em>, <em>y</em>, <em>z</em></li>
-<li>The specified initial and final target pressures must be the same.</li>
-<li>The keywords <em>xy</em>, <em>xz</em>, <em>yz</em> may not be used.</li>
-<li>The only admissible value for the couple keyword is <em>xyz</em>, which has the same effect as keyword <em>iso</em></li>
-<li>The <em>temp</em> keyword must be used to specify the time constant for kinetic energy relaxation, but initial and final target temperature values are ignored.</li>
-</ul>
-<p>Essentially, a Hugoniostat simulation is an NPT simulation in which the
-user-specified target temperature is replaced with a time-dependent
-target temperature Tt obtained from the following equation:</p>
-<img alt="_images/fix_nphug.jpg" class="align-center" src="_images/fix_nphug.jpg" />
-<p>where T and Tt are the instantaneous and target temperatures,
+other two cell dimensions are kept fixed (zero lateral strain).
+</P>
+<P>This leads to the following additional restrictions on the keywords:
+</P>
+<UL><LI>One and only one of the following keywords should be used: <I>iso</I>, <I>aniso</I>, <I>tri</I>, <I>x</I>, <I>y</I>, <I>z</I> 
+<LI>The specified initial and final target pressures must be the same.
+<LI>The keywords <I>xy</I>, <I>xz</I>, <I>yz</I> may not be used.
+<LI>The only admissible value for the couple keyword is <I>xyz</I>, which has the same effect as keyword <I>iso</I> 
+<LI>The <I>temp</I> keyword must be used to specify the time constant for kinetic energy relaxation, but initial and final target temperature values are ignored.  
+</UL>
+<P>Essentially, a Hugoniostat simulation is an NPT simulation in which the
+user-specified target temperature is replaced with a time-dependent 
+target temperature Tt obtained from the following equation:
+</P>
+<CENTER><IMG SRC = "Eqs/fix_nphug.jpg">
+</CENTER>
+<P>where T and Tt are the instantaneous and target temperatures,
 P and P0 are the instantaneous and reference pressures or axial stresses,
-depending on whether hydrostatic or uniaxial compression is being
+depending on whether hydrostatic or uniaxial compression is being 
 performed, V and V0 are the instantaneous and reference volumes,
 E and E0 are the instantaneous and reference internal energy (potential
 plus kinetic), Ndof is the number of degrees of freedom used in the
-definition of temperature, and kB is the Boltzmann constant. Delta is the
+definition of temperature, and kB is the Boltzmann constant. Delta is the 
 negative deviation of the instantaneous temperature from the target temperature.
-When the system reaches a stable equilibrium, the value of Delta should
-fluctuate about zero.</p>
-<p>The values of E0, V0, and P0 are the instantaneous values at the start of
-the simulation. These can be overridden using the fix_modify keywords <em>e0</em>,
-<em>v0</em>, and <em>p0</em> described below.</p>
-<hr class="docutils" />
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Unlike the <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a> command which performs
+When the system reaches a stable equilibrium, the value of Delta should 
+fluctuate about zero.
+</P>
+<P>The values of E0, V0, and P0 are the instantaneous values at the start of
+the simulation. These can be overridden using the fix_modify keywords <I>e0</I>,
+<I>v0</I>, and <I>p0</I> described below.
+</P>
+<HR>
+
+<P>IMPORTANT NOTE: Unlike the <A HREF = "fix_temp_berendsen.html">fix
+temp/berendsen</A> command which performs
 thermostatting but NO time integration, this fix performs
 thermostatting/barostatting AND time integration.  Thus you should not
-use any other time integration fix, such as <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> on
-atoms to which this fix is applied.  Likewise, this fix should not be
-used on atoms that have their temperature controlled by another fix
-- e.g. by <a class="reference internal" href="fix_nh.html"><em>fix langevin</em></a> or <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>
-commands.</p>
-</div>
-<hr class="docutils" />
-<p>This fix computes a temperature and pressure at each timestep.  To do
-this, the fix creates its own computes of style &#8220;temp&#8221; and &#8220;pressure&#8221;,
-as if one of these two sets of commands had been issued:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp group-ID temp
-compute fix-ID_press group-ID pressure fix-ID_temp
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp all temp
-compute fix-ID_press all pressure fix-ID_temp
-</pre></div>
-</div>
-<p>See the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> and <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> commands for details.  Note that the
-IDs of the new computes are the fix-ID + underscore + &#8220;temp&#8221; or fix_ID
-+ underscore + &#8220;press&#8221;.  The group for
-the new computes is &#8220;all&#8221; since pressure is computed for the entire
-system.</p>
-<p>Note that these are NOT the computes used by thermodynamic output (see
-the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>
-and <em>thermo_press</em>.  This means you can change the attributes of this
-fix&#8217;s temperature or pressure via the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
-or pressure during thermodynamic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
-It also means that changing attributes of <em>thermo_temp</em> or
-<em>thermo_press</em> will have no effect on this fix.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+use any other time integration fix, such as <A HREF = "fix_nve.html">fix nve</A> on
+atoms to which this fix is applied.  Likewise, this fix should not be 
+used on atoms that have their temperature controlled by another fix 
+- e.g. by <A HREF = "fix_nh.html">fix langevin</A> or <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>
+commands.
+</P>
+<HR>
+
+<P>This fix computes a temperature and pressure at each timestep.  To do
+this, the fix creates its own computes of style "temp" and "pressure",
+as if one of these two sets of commands had been issued:
+</P>
+<PRE>compute fix-ID_temp group-ID temp
+compute fix-ID_press group-ID pressure fix-ID_temp 
+</PRE>
+<PRE>compute fix-ID_temp all temp
+compute fix-ID_press all pressure fix-ID_temp 
+</PRE>
+<P>See the <A HREF = "compute_temp.html">compute temp</A> and <A HREF = "compute_pressure.html">compute
+pressure</A> commands for details.  Note that the
+IDs of the new computes are the fix-ID + underscore + "temp" or fix_ID
++ underscore + "press".  The group for
+the new computes is "all" since pressure is computed for the entire
+system.
+</P>
+<P>Note that these are NOT the computes used by thermodynamic output (see
+the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>
+and <I>thermo_press</I>.  This means you can change the attributes of this
+fix's temperature or pressure via the
+<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
+or pressure during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
+custom</A> command using the appropriate compute-ID.
+It also means that changing attributes of <I>thermo_temp</I> or
+<I>thermo_press</I> will have no effect on this fix.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>This fix writes the values of E0, V0, and P0, as well as the
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>This fix writes the values of E0, V0, and P0, as well as the 
 state of all the thermostat and barostat
-variables to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  See the
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for info on how to re-specify
+variables to <A HREF = "restart.html">binary restart files</A>.  See the
+<A HREF = "read_restart.html">read_restart</A> command for info on how to re-specify
 a fix in an input script that reads a restart file, so that the
-operation of the fix continues in an uninterrupted fashion.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>e0</em>, <em>v0</em> and <em>p0</em> keywords
+operation of the fix continues in an uninterrupted fashion.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>e0</I>, <I>v0</I> and <I>p0</I> keywords
 can be used to define the values of E0, V0, and P0. Note the
-the values for <em>e0</em> and <em>v0</em> are extensive, and so must correspond
-to the total energy and volume of the entire system, not energy and
+the values for <I>e0</I> and <I>v0</I> are extensive, and so must correspond
+to the total energy and volume of the entire system, not energy and 
 volume per atom. If any of these quantities are not specified, then the
-instantaneous value in the system at the start of the simulation is used.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> and <em>press</em> options are
+instantaneous value in the system at the start of the simulation is used.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> and <I>press</I> options are
 supported by these fixes.  You can use them to assign a
-<a class="reference internal" href="compute.html"><em>compute</em></a> you have defined to this fix which will be used
+<A HREF = "compute.html">compute</A> you have defined to this fix which will be used
 in its thermostatting or barostatting procedure, as described above.
 If you do this, note that the kinetic energy derived from the compute
 temperature should be consistent with the virial term computed using
 all atoms for the pressure.  LAMMPS will warn you if you choose to
-compute temperature on a subset of atoms.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by these
+compute temperature on a subset of atoms.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by these
 fixes to add the energy change induced by Nose/Hoover thermostatting
-and barostatting to the system&#8217;s potential energy as part of
-<a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>. Either way, this energy is <em>not</em>
+and barostatting to the system's potential energy as part of
+<A HREF = "thermo_style.html">thermodynamic output</A>. Either way, this energy is *not*
 included in the definition of internal energy E when calculating the value
-of Delta in the above equation.</p>
-<p>These fixes compute a global scalar and a global vector of quantities,
-which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar value calculated by
-these fixes is &#8220;extensive&#8221;; the vector values are &#8220;intensive&#8221;.</p>
-<p>The scalar is the cumulative energy change due to the fix.</p>
-<p>The vector stores three quantities unique to this fix (Delta, Us, and up),
+of Delta in the above equation.
+</P>
+<P>These fixes compute a global scalar and a global vector of quantities,
+which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  The scalar value calculated by
+these fixes is "extensive"; the vector values are "intensive".
+</P>
+<P>The scalar is the cumulative energy change due to the fix.
+</P>
+<P>The vector stores three quantities unique to this fix (Delta, Us, and up),
 followed by all the internal Nose/Hoover thermostat and barostat
-variables defined for <a class="reference internal" href="fix_nh.html"><em>fix_style npt</em></a>. Delta is the deviation
+variables defined for <A HREF = "fix_nh.html">fix_style npt</A>. Delta is the deviation
 of the temperature from the target temperature, given by the above equation.
 Us and up are the shock and particle velocity corresponding to a steady
-shock calculated from the RH conditions. They have units of distance/time.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix style is part of the SHOCK package.  It is only enabled if
-LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>All the usual restrictions for <a class="reference internal" href="fix_nh.html"><em>fix_style npt</em></a> apply,
-plus the additional ones mentioned above.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_msst.html"><em>fix msst</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The keyword defaults are the same as those for <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a></p>
-<hr class="docutils" />
-<p id="ravelo"><strong>(Ravelo)</strong> Ravelo, Holian, Germann and Lomdahl, Phys Rev B, 70, 014103 (2004).</p>
-</div>
-</div>
+shock calculated from the RH conditions. They have units of distance/time.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix style is part of the SHOCK package.  It is only enabled if
+LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>All the usual restrictions for <A HREF = "fix_nh.html">fix_style npt</A> apply,
+plus the additional ones mentioned above.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_msst.html">fix msst</A>, <A HREF = "fix_nh.html">fix npt</A>, <A HREF = "fix_modify.html">fix_modify</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The keyword defaults are the same as those for <A HREF = "fix_nh.html">fix npt</A>
+</P>
+<HR>
 
+<A NAME = "Ravelo"></A>
 
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-          </div>
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\ No newline at end of file
+<P><B>(Ravelo)</B> Ravelo, Holian, Germann and Lomdahl, Phys Rev B, 70, 014103 (2004).
+</P>
+</HTML>
diff --git a/doc/fix_npt_asphere.html b/doc/fix_npt_asphere.html
index ec2e458b07..f98e64f146 100644
--- a/doc/fix_npt_asphere.html
+++ b/doc/fix_npt_asphere.html
@@ -1,338 +1,183 @@
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-            
-  <div class="section" id="fix-npt-asphere-command">
-<span id="index-0"></span><h1>fix npt/asphere command<a class="headerlink" href="#fix-npt-asphere-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-npt-asphere-omp-command">
-<h1>fix npt/asphere/omp command<a class="headerlink" href="#fix-npt-asphere-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID npt/asphere keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>npt/asphere = style name of this fix command</li>
-<li>additional thermostat and barostat related keyword/value pairs from the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> command can be appended</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all npt/asphere temp 300.0 300.0 100.0 iso 0.0 0.0 1000.0
+
+
+<HR>
+
+<H3>fix npt/asphere command 
+</H3>
+<H3>fix npt/asphere/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID npt/asphere keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>npt/asphere = style name of this fix command
+<LI>additional thermostat and barostat related keyword/value pairs from the <A HREF = "fix_nh.html">fix npt</A> command can be appended 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all npt/asphere temp 300.0 300.0 100.0 iso 0.0 0.0 1000.0
 fix 2 all npt/asphere temp 300.0 300.0 100.0 x 5.0 5.0 1000.0
 fix 2 all npt/asphere temp 300.0 300.0 100.0 x 5.0 5.0 1000.0 drag 0.2
-fix 2 water npt/asphere temp 300.0 300.0 100.0 aniso 0.0 0.0 1000.0 dilate partial
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform constant NPT integration to update position, velocity,
+fix 2 water npt/asphere temp 300.0 300.0 100.0 aniso 0.0 0.0 1000.0 dilate partial 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform constant NPT integration to update position, velocity,
 orientation, and angular velocity each timestep for aspherical or
 ellipsoidal particles in the group using a Nose/Hoover temperature
 thermostat and Nose/Hoover pressure barostat.  P is pressure; T is
 temperature.  This creates a system trajectory consistent with the
-isothermal-isobaric ensemble.</p>
-<p>This fix differs from the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> command, which
-assumes point particles and only updates their position and velocity.</p>
-<p>The thermostat is applied to both the translational and rotational
+isothermal-isobaric ensemble.
+</P>
+<P>This fix differs from the <A HREF = "fix_nh.html">fix npt</A> command, which
+assumes point particles and only updates their position and velocity.
+</P>
+<P>The thermostat is applied to both the translational and rotational
 degrees of freedom for the aspherical particles, assuming a compute is
 used which calculates a temperature that includes the rotational
 degrees of freedom (see below).  The translational degrees of freedom
 can also have a bias velocity removed from them before thermostatting
-takes place; see the description below.</p>
-<p>Additional parameters affecting the thermostat and barostat are
-specified by keywords and values documented with the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> command.  See, for example, discussion of the <em>temp</em>,
-<em>iso</em>, <em>aniso</em>, and <em>dilate</em> keywords.</p>
-<p>The particles in the fix group are the only ones whose velocities and
+takes place; see the description below.
+</P>
+<P>Additional parameters affecting the thermostat and barostat are
+specified by keywords and values documented with the <A HREF = "fix_nh.html">fix
+npt</A> command.  See, for example, discussion of the <I>temp</I>,
+<I>iso</I>, <I>aniso</I>, and <I>dilate</I> keywords.
+</P>
+<P>The particles in the fix group are the only ones whose velocities and
 positions are updated by the velocity/position update portion of the
-NPT integration.</p>
-<p>Regardless of what particles are in the fix group, a global pressure is
+NPT integration.
+</P>
+<P>Regardless of what particles are in the fix group, a global pressure is
 computed for all particles.  Similarly, when the size of the simulation
 box is changed, all particles are re-scaled to new positions, unless the
-keyword <em>dilate</em> is specified with a value of <em>partial</em>, in which case
+keyword <I>dilate</I> is specified with a value of <I>partial</I>, in which case
 only the particles in the fix group are re-scaled.  The latter can be
 useful for leaving the coordinates of particles in a solid substrate
-unchanged and controlling the pressure of a surrounding fluid.</p>
-<hr class="docutils" />
-<p>This fix computes a temperature and pressure each timestep.  To do
-this, the fix creates its own computes of style &#8220;temp/asphere&#8221; and
-&#8220;pressure&#8221;, as if these commands had been issued:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp all temp/asphere
-compute fix-ID_press all pressure fix-ID_temp
-</pre></div>
-</div>
-<p>See the <a class="reference internal" href="compute_temp_asphere.html"><em>compute temp/asphere</em></a> and <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> commands for details.  Note that the
-IDs of the new computes are the fix-ID + underscore + &#8220;temp&#8221; or fix_ID
-+ underscore + &#8220;press&#8221;, and the group for the new computes is &#8220;all&#8221;
-since pressure is computed for the entire system.</p>
-<p>Note that these are NOT the computes used by thermodynamic output (see
-the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>
-and <em>thermo_press</em>.  This means you can change the attributes of this
-fix&#8217;s temperature or pressure via the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
-or pressure during thermodynamic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
-It also means that changing attributes of <em>thermo_temp</em> or
-<em>thermo_press</em> will have no effect on this fix.</p>
-<p>Like other fixes that perform thermostatting, this fix can be used
-with <a class="reference internal" href="compute.html"><em>compute commands</em></a> that calculate a temperature
-after removing a &#8220;bias&#8221; from the atom velocities.  E.g. removing the
+unchanged and controlling the pressure of a surrounding fluid.
+</P>
+<HR>
+
+<P>This fix computes a temperature and pressure each timestep.  To do
+this, the fix creates its own computes of style "temp/asphere" and 
+"pressure", as if these commands had been issued:
+</P>
+<PRE>compute fix-ID_temp all temp/asphere
+compute fix-ID_press all pressure fix-ID_temp 
+</PRE>
+<P>See the <A HREF = "compute_temp_asphere.html">compute temp/asphere</A> and <A HREF = "compute_pressure.html">compute
+pressure</A> commands for details.  Note that the
+IDs of the new computes are the fix-ID + underscore + "temp" or fix_ID
++ underscore + "press", and the group for the new computes is "all"
+since pressure is computed for the entire system.
+</P>
+<P>Note that these are NOT the computes used by thermodynamic output (see
+the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>
+and <I>thermo_press</I>.  This means you can change the attributes of this
+fix's temperature or pressure via the
+<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
+or pressure during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
+custom</A> command using the appropriate compute-ID.
+It also means that changing attributes of <I>thermo_temp</I> or
+<I>thermo_press</I> will have no effect on this fix.
+</P>
+<P>Like other fixes that perform thermostatting, this fix can be used
+with <A HREF = "compute.html">compute commands</A> that calculate a temperature
+after removing a "bias" from the atom velocities.  E.g. removing the
 center-of-mass velocity from a group of atoms or only calculating
 temperature on the x-component of velocity or only calculating
 temperature for atoms in a geometric region.  This is not done by
-default, but only if the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command is used
+default, but only if the <A HREF = "fix_modify.html">fix_modify</A> command is used
 to assign a temperature compute to this fix that includes such a bias
-term.  See the doc pages for individual <a class="reference internal" href="compute.html"><em>compute commands</em></a> to determine which ones include a bias.  In
+term.  See the doc pages for individual <A HREF = "compute.html">compute
+commands</A> to determine which ones include a bias.  In
 this case, the thermostat works in the following manner: the current
 temperature is calculated taking the bias into account, bias is
 removed from each atom, thermostatting is performed on the remaining
-thermal degrees of freedom, and the bias is added back in.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+thermal degrees of freedom, and the bias is added back in.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>This fix writes the state of the Nose/Hoover thermostat and barostat
-to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  See the
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for info on how to re-specify
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>This fix writes the state of the Nose/Hoover thermostat and barostat
+to <A HREF = "restart.html">binary restart files</A>.  See the
+<A HREF = "read_restart.html">read_restart</A> command for info on how to re-specify
 a fix in an input script that reads a restart file, so that the
-operation of the fix continues in an uninterrupted fashion.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> and <em>press</em> options are
+operation of the fix continues in an uninterrupted fashion.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> and <I>press</I> options are
 supported by this fix.  You can use them to assign a
-<a class="reference internal" href="compute.html"><em>compute</em></a> you have defined to this fix which will be used
+<A HREF = "compute.html">compute</A> you have defined to this fix which will be used
 in its thermostatting or barostatting procedure.  If you do this, note
 that the kinetic energy derived from the compute temperature should be
 consistent with the virial term computed using all atoms for the
 pressure.  LAMMPS will warn you if you choose to compute temperature
-on a subset of atoms.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
+on a subset of atoms.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
 fix to add the energy change induced by Nose/Hoover thermostatting and
-barostatting to the system&#8217;s potential energy as part of
-<a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
-<p>This fix computes the same global scalar and global vector of
-quantities as does the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> command.</p>
-<p>This fix can ramp its target temperature and pressure over multiple
-runs, using the <em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a>
-command.  See the <a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do
-this.</p>
-<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the ASPHERE package.  It is only enabled if LAMMPS
-was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>This fix requires that atoms store torque and angular momementum and a
-quaternion as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a>
-command.</p>
-<p>All particles in the group must be finite-size.  They cannot be point
+barostatting to the system's potential energy as part of
+<A HREF = "thermo_style.html">thermodynamic output</A>.
+</P>
+<P>This fix computes the same global scalar and global vector of
+quantities as does the <A HREF = "fix_nh.html">fix npt</A> command.
+</P>
+<P>This fix can ramp its target temperature and pressure over multiple
+runs, using the <I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A>
+command.  See the <A HREF = "run.html">run</A> command for details of how to do
+this.
+</P>
+<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the ASPHERE package.  It is only enabled if LAMMPS
+was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>This fix requires that atoms store torque and angular momementum and a
+quaternion as defined by the <A HREF = "atom_style.html">atom_style ellipsoid</A>
+command.
+</P>
+<P>All particles in the group must be finite-size.  They cannot be point
 particles, but they can be aspherical or spherical as defined by their
-shape attribute.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, <a class="reference internal" href="fix_nve_asphere.html"><em>fix nve_asphere</em></a>, <a class="reference internal" href="fix_nvt_asphere.html"><em>fix nvt_asphere</em></a>, <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
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-      });
-  </script>
-   
-
-</body>
-</html>
\ No newline at end of file
+shape attribute.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nh.html">fix npt</A>, <A HREF = "fix_nve_asphere.html">fix nve_asphere</A>, <A HREF = "fix_nvt_asphere.html">fix
+nvt_asphere</A>, <A HREF = "fix_modify.html">fix_modify</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_npt_sphere.html b/doc/fix_npt_sphere.html
index 5f3e4eea1e..ff49496068 100644
--- a/doc/fix_npt_sphere.html
+++ b/doc/fix_npt_sphere.html
@@ -1,334 +1,178 @@
+<HTML>
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-            
-  <div class="section" id="fix-npt-sphere-command">
-<span id="index-0"></span><h1>fix npt/sphere command<a class="headerlink" href="#fix-npt-sphere-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-npt-sphere-omp-command">
-<h1>fix npt/sphere/omp command<a class="headerlink" href="#fix-npt-sphere-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID npt/sphere keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>npt/sphere = style name of this fix command</li>
-<li>additional thermostat and barostat related keyword/value pairs from the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> command can be appended</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all npt/sphere temp 300.0 300.0 100.0 iso 0.0 0.0 1000.0
+
+
+<HR>
+
+<H3>fix npt/sphere command 
+</H3>
+<H3>fix npt/sphere/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID npt/sphere keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>npt/sphere = style name of this fix command
+<LI>additional thermostat and barostat related keyword/value pairs from the <A HREF = "fix_nh.html">fix npt</A> command can be appended 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all npt/sphere temp 300.0 300.0 100.0 iso 0.0 0.0 1000.0
 fix 2 all npt/sphere temp 300.0 300.0 100.0 x 5.0 5.0 1000.0
 fix 2 all npt/sphere temp 300.0 300.0 100.0 x 5.0 5.0 1000.0 drag 0.2
-fix 2 water npt/sphere temp 300.0 300.0 100.0 aniso 0.0 0.0 1000.0 dilate partial
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform constant NPT integration to update position, velocity, and
+fix 2 water npt/sphere temp 300.0 300.0 100.0 aniso 0.0 0.0 1000.0 dilate partial 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform constant NPT integration to update position, velocity, and
 angular velocity each timestep for finite-sizex spherical particles in
 the group using a Nose/Hoover temperature thermostat and Nose/Hoover
 pressure barostat.  P is pressure; T is temperature.  This creates a
-system trajectory consistent with the isothermal-isobaric ensemble.</p>
-<p>This fix differs from the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> command, which
-assumes point particles and only updates their position and velocity.</p>
-<p>The thermostat is applied to both the translational and rotational
+system trajectory consistent with the isothermal-isobaric ensemble.
+</P>
+<P>This fix differs from the <A HREF = "fix_nh.html">fix npt</A> command, which
+assumes point particles and only updates their position and velocity.
+</P>
+<P>The thermostat is applied to both the translational and rotational
 degrees of freedom for the spherical particles, assuming a compute is
 used which calculates a temperature that includes the rotational
 degrees of freedom (see below).  The translational degrees of freedom
 can also have a bias velocity removed from them before thermostatting
-takes place; see the description below.</p>
-<p>Additional parameters affecting the thermostat and barostat are
-specified by keywords and values documented with the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> command.  See, for example, discussion of the <em>temp</em>,
-<em>iso</em>, <em>aniso</em>, and <em>dilate</em> keywords.</p>
-<p>The particles in the fix group are the only ones whose velocities and
+takes place; see the description below.
+</P>
+<P>Additional parameters affecting the thermostat and barostat are
+specified by keywords and values documented with the <A HREF = "fix_nh.html">fix
+npt</A> command.  See, for example, discussion of the <I>temp</I>,
+<I>iso</I>, <I>aniso</I>, and <I>dilate</I> keywords.
+</P>
+<P>The particles in the fix group are the only ones whose velocities and
 positions are updated by the velocity/position update portion of the
-NPT integration.</p>
-<p>Regardless of what particles are in the fix group, a global pressure is
+NPT integration.
+</P>
+<P>Regardless of what particles are in the fix group, a global pressure is
 computed for all particles.  Similarly, when the size of the simulation
 box is changed, all particles are re-scaled to new positions, unless the
-keyword <em>dilate</em> is specified with a value of <em>partial</em>, in which case
+keyword <I>dilate</I> is specified with a value of <I>partial</I>, in which case
 only the particles in the fix group are re-scaled.  The latter can be
 useful for leaving the coordinates of particles in a solid substrate
-unchanged and controlling the pressure of a surrounding fluid.</p>
-<hr class="docutils" />
-<p>This fix computes a temperature and pressure each timestep.  To do
-this, the fix creates its own computes of style &#8220;temp/sphere&#8221; and
-&#8220;pressure&#8221;, as if these commands had been issued:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp all temp/sphere
-compute fix-ID_press all pressure fix-ID_temp
-</pre></div>
-</div>
-<p>See the <a class="reference internal" href="compute_temp_sphere.html"><em>compute temp/sphere</em></a> and <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> commands for details.  Note that the
-IDs of the new computes are the fix-ID + underscore + &#8220;temp&#8221; or fix_ID
-+ underscore + &#8220;press&#8221;, and the group for the new computes is &#8220;all&#8221;
-since pressure is computed for the entire system.</p>
-<p>Note that these are NOT the computes used by thermodynamic output (see
-the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>
-and <em>thermo_press</em>.  This means you can change the attributes of this
-fix&#8217;s temperature or pressure via the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
-or pressure during thermodynamic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
-It also means that changing attributes of <em>thermo_temp</em> or
-<em>thermo_press</em> will have no effect on this fix.</p>
-<p>Like other fixes that perform thermostatting, this fix can be used
-with <a class="reference internal" href="compute.html"><em>compute commands</em></a> that calculate a temperature
-after removing a &#8220;bias&#8221; from the atom velocities.  E.g. removing the
+unchanged and controlling the pressure of a surrounding fluid.
+</P>
+<HR>
+
+<P>This fix computes a temperature and pressure each timestep.  To do
+this, the fix creates its own computes of style "temp/sphere" and 
+"pressure", as if these commands had been issued:
+</P>
+<PRE>compute fix-ID_temp all temp/sphere
+compute fix-ID_press all pressure fix-ID_temp 
+</PRE>
+<P>See the <A HREF = "compute_temp_sphere.html">compute temp/sphere</A> and <A HREF = "compute_pressure.html">compute
+pressure</A> commands for details.  Note that the
+IDs of the new computes are the fix-ID + underscore + "temp" or fix_ID
++ underscore + "press", and the group for the new computes is "all"
+since pressure is computed for the entire system.
+</P>
+<P>Note that these are NOT the computes used by thermodynamic output (see
+the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>
+and <I>thermo_press</I>.  This means you can change the attributes of this
+fix's temperature or pressure via the
+<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
+or pressure during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
+custom</A> command using the appropriate compute-ID.
+It also means that changing attributes of <I>thermo_temp</I> or
+<I>thermo_press</I> will have no effect on this fix.
+</P>
+<P>Like other fixes that perform thermostatting, this fix can be used
+with <A HREF = "compute.html">compute commands</A> that calculate a temperature
+after removing a "bias" from the atom velocities.  E.g. removing the
 center-of-mass velocity from a group of atoms or only calculating
 temperature on the x-component of velocity or only calculating
 temperature for atoms in a geometric region.  This is not done by
-default, but only if the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command is used
+default, but only if the <A HREF = "fix_modify.html">fix_modify</A> command is used
 to assign a temperature compute to this fix that includes such a bias
-term.  See the doc pages for individual <a class="reference internal" href="compute.html"><em>compute commands</em></a> to determine which ones include a bias.  In
+term.  See the doc pages for individual <A HREF = "compute.html">compute
+commands</A> to determine which ones include a bias.  In
 this case, the thermostat works in the following manner: the current
 temperature is calculated taking the bias into account, bias is
 removed from each atom, thermostatting is performed on the remaining
-thermal degrees of freedom, and the bias is added back in.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+thermal degrees of freedom, and the bias is added back in.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>This fix writes the state of the Nose/Hoover thermostat and barostat
-to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  See the
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for info on how to re-specify
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>This fix writes the state of the Nose/Hoover thermostat and barostat
+to <A HREF = "restart.html">binary restart files</A>.  See the
+<A HREF = "read_restart.html">read_restart</A> command for info on how to re-specify
 a fix in an input script that reads a restart file, so that the
-operation of the fix continues in an uninterrupted fashion.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> and <em>press</em> options are
+operation of the fix continues in an uninterrupted fashion.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> and <I>press</I> options are
 supported by this fix.  You can use them to assign a
-<a class="reference internal" href="compute.html"><em>compute</em></a> you have defined to this fix which will be used
+<A HREF = "compute.html">compute</A> you have defined to this fix which will be used
 in its thermostatting or barostatting procedure.  If you do this, note
 that the kinetic energy derived from the compute temperature should be
 consistent with the virial term computed using all atoms for the
 pressure.  LAMMPS will warn you if you choose to compute temperature
-on a subset of atoms.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
+on a subset of atoms.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
 fix to add the energy change induced by Nose/Hoover thermostatting and
-barostatting to the system&#8217;s potential energy as part of
-<a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
-<p>This fix computes the same global scalar and global vector of
-quantities as does the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> command.</p>
-<p>This fix can ramp its target temperature and pressure over multiple
-runs, using the <em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a>
-command.  See the <a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do
-this.</p>
-<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix requires that atoms store torque and angular velocity (omega)
-and a radius as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a>
-command.</p>
-<p>All particles in the group must be finite-size spheres.  They cannot
-be point particles.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, <a class="reference internal" href="fix_nve_sphere.html"><em>fix nve_sphere</em></a>, <a class="reference internal" href="fix_nvt_sphere.html"><em>fix nvt_sphere</em></a>, <a class="reference internal" href="fix_npt_asphere.html"><em>fix npt_asphere</em></a>, <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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+barostatting to the system's potential energy as part of
+<A HREF = "thermo_style.html">thermodynamic output</A>.
+</P>
+<P>This fix computes the same global scalar and global vector of
+quantities as does the <A HREF = "fix_nh.html">fix npt</A> command.
+</P>
+<P>This fix can ramp its target temperature and pressure over multiple
+runs, using the <I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A>
+command.  See the <A HREF = "run.html">run</A> command for details of how to do
+this.
+</P>
+<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix requires that atoms store torque and angular velocity (omega)
+and a radius as defined by the <A HREF = "atom_style.html">atom_style sphere</A>
+command.
+</P>
+<P>All particles in the group must be finite-size spheres.  They cannot
+be point particles.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nh.html">fix npt</A>, <A HREF = "fix_nve_sphere.html">fix nve_sphere</A>, <A HREF = "fix_nvt_sphere.html">fix
+nvt_sphere</A>, <A HREF = "fix_npt_asphere.html">fix
+npt_asphere</A>, <A HREF = "fix_modify.html">fix_modify</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_nve.html b/doc/fix_nve.html
index 290eaa84eb..fbb4520858 100644
--- a/doc/fix_nve.html
+++ b/doc/fix_nve.html
@@ -1,260 +1,81 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="fix-nve-command">
-<span id="index-0"></span><h1>fix nve command<a class="headerlink" href="#fix-nve-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-nve-cuda-command">
-<h1>fix nve/cuda command<a class="headerlink" href="#fix-nve-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-nve-kk-command">
-<h1>fix nve/kk command<a class="headerlink" href="#fix-nve-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-nve-omp-command">
-<h1>fix nve/omp command<a class="headerlink" href="#fix-nve-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nve
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>nve = style name of this fix command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all nve
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform constant NVE integration to update position and velocity for
+
+
+<HR>
+
+<H3>fix nve command 
+</H3>
+<H3>fix nve/cuda command 
+</H3>
+<H3>fix nve/kk command 
+</H3>
+<H3>fix nve/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID nve 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>nve = style name of this fix command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all nve 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform constant NVE integration to update position and velocity for
 atoms in the group each timestep.  V is volume; E is energy.  This
 creates a system trajectory consistent with the microcanonical
-ensemble.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+ensemble.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
-This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
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-    <p>
-        &copy; Copyright .
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-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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-</html>
\ No newline at end of file
+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_nh.html">fix npt</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_nve_asphere.html b/doc/fix_nve_asphere.html
index 9c0b70dfa1..8b5ea4a3f5 100644
--- a/doc/fix_nve_asphere.html
+++ b/doc/fix_nve_asphere.html
@@ -1,242 +1,65 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-<head>
-  <meta charset="utf-8">
-  
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-  
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-  
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-    
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-
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-  </form>
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-
-      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
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-              <ul>
-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-      &nbsp;
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-      </nav>
 
 
-      
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-        <div class="rst-content">
-          <div role="navigation" aria-label="breadcrumbs navigation">
-  <ul class="wy-breadcrumbs">
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-      <li class="wy-breadcrumbs-aside">
-        
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-            <a href="http://lammps.sandia.gov">Website</a>
-            <a href="Section_commands.html#comm">Commands</a>
-        
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-  </ul>
-  <hr/>
-  
-</div>
-          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
-           <div itemprop="articleBody">
-            
-  <div class="section" id="fix-nve-asphere-command">
-<span id="index-0"></span><h1>fix nve/asphere command<a class="headerlink" href="#fix-nve-asphere-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nve/asphere
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>nve/asphere = style name of this fix command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all nve/asphere
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform constant NVE integration to update position, velocity,
+
+
+<HR>
+
+<H3>fix nve/asphere command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID nve/asphere 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>nve/asphere = style name of this fix command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all nve/asphere 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform constant NVE integration to update position, velocity,
 orientation, and angular velocity for aspherical particles in the
 group each timestep.  V is volume; E is energy.  This creates a system
-trajectory consistent with the microcanonical ensemble.</p>
-<p>This fix differs from the <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> command, which
-assumes point particles and only updates their position and velocity.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+trajectory consistent with the microcanonical ensemble.
+</P>
+<P>This fix differs from the <A HREF = "fix_nve.html">fix nve</A> command, which
+assumes point particles and only updates their position and velocity.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
-This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the ASPHERE package.  It is only enabled if LAMMPS
-was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>This fix requires that atoms store torque and angular momementum and a
-quaternion as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a>
-command.</p>
-<p>All particles in the group must be finite-size.  They cannot be point
+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B> 
+</P>
+<P>This fix is part of the ASPHERE package.  It is only enabled if LAMMPS
+was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>This fix requires that atoms store torque and angular momementum and a
+quaternion as defined by the <A HREF = "atom_style.html">atom_style ellipsoid</A>
+command.
+</P>
+<P>All particles in the group must be finite-size.  They cannot be point
 particles, but they can be aspherical or spherical as defined by their
-shape attribute.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nve_sphere.html"><em>fix nve/sphere</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
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-
-</footer>
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-      </div>
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-
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-  
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-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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-      });
-  </script>
-   
-
-</body>
-</html>
\ No newline at end of file
+shape attribute.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nve_sphere.html">fix nve/sphere</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_nve_asphere_noforce.html b/doc/fix_nve_asphere_noforce.html
index d3dd0e2f96..4dd6f31ad6 100644
--- a/doc/fix_nve_asphere_noforce.html
+++ b/doc/fix_nve_asphere_noforce.html
@@ -1,243 +1,70 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="fix-nve-asphere-noforce-command">
-<span id="index-0"></span><h1>fix nve/asphere/noforce command<a class="headerlink" href="#fix-nve-asphere-noforce-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nve/asphere/noforce
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>nve/asphere/noforce = style name of this fix command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<p>fix 1 all nve/asphere/noforce</p>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform updates of position and orientation, but not velocity or
+
+
+<HR>
+
+<H3>fix nve/asphere/noforce command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID nve/asphere/noforce 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>nve/asphere/noforce = style name of this fix command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<P>fix 1 all nve/asphere/noforce
+</P>
+<P><B>Description:</B>
+</P>
+<P>Perform updates of position and orientation, but not velocity or
 angular momentum for atoms in the group each timestep.  In other
 words, the force and torque on the atoms is ignored and their velocity
 and angular momentum are not updated.  The atom velocities and
-angularm momenta are used to update their positions and orientation.</p>
-<p>This is useful as an implicit time integrator for Fast Lubrication
+angularm momenta are used to update their positions and orientation.
+</P>
+<P>This is useful as an implicit time integrator for Fast Lubrication
 Dynamics, since the velocity and angular momentum are updated by the
-<a class="reference external" href="pair_lubricateU.txt">pair_style lubricuteU</a> command.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+<A HREF = "pair_lubricateU.txt">pair_style lubricuteU</A> command.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
-This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the ASPHERE package.  It is only enabled if LAMMPS
-was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>This fix requires that atoms store torque and angular momementum and a
-quaternion as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a>
-command.</p>
-<p>All particles in the group must be finite-size.  They cannot be point
+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B> 
+</P>
+<P>This fix is part of the ASPHERE package.  It is only enabled if LAMMPS
+was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>This fix requires that atoms store torque and angular momementum and a
+quaternion as defined by the <A HREF = "atom_style.html">atom_style ellipsoid</A>
+command.
+</P>
+<P>All particles in the group must be finite-size.  They cannot be point
 particles, but they can be aspherical or spherical as defined by their
-shape attribute.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nve_noforce.html"><em>fix nve/noforce</em></a>, <a class="reference internal" href="fix_nve_asphere.html"><em>fix nve/asphere</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
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-  </div>
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-
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-      </div>
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-
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-  
-
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-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
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\ No newline at end of file
+shape attribute.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nve_noforce.html">fix nve/noforce</A>, <A HREF = "fix_nve_asphere.html">fix
+nve/asphere</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_nve_body.html b/doc/fix_nve_body.html
index c8d75841a4..fc7fe3dd6a 100644
--- a/doc/fix_nve_body.html
+++ b/doc/fix_nve_body.html
@@ -1,242 +1,67 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-        
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-  <ul class="wy-breadcrumbs">
-    <li><a href="Manual.html">Docs</a> &raquo;</li>
-      
-    <li>fix nve/body command</li>
-      <li class="wy-breadcrumbs-aside">
-        
-          
-            <a href="http://lammps.sandia.gov">Website</a>
-            <a href="Section_commands.html#comm">Commands</a>
-        
-      </li>
-  </ul>
-  <hr/>
-  
-</div>
-          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
-           <div itemprop="articleBody">
-            
-  <div class="section" id="fix-nve-body-command">
-<span id="index-0"></span><h1>fix nve/body command<a class="headerlink" href="#fix-nve-body-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nve/body
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>nve/body = style name of this fix command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all nve/body
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform constant NVE integration to update position, velocity,
+
+
+<HR>
+
+<H3>fix nve/body command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID nve/body 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>nve/body = style name of this fix command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all nve/body 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform constant NVE integration to update position, velocity,
 orientation, and angular velocity for body particles in the group each
 timestep.  V is volume; E is energy.  This creates a system trajectory
-consistent with the microcanonical ensemble.  See <a class="reference internal" href="Section_howto.html#howto-14"><span>Section_howto 14</span></a> of the manual and the <a class="reference internal" href="body.html"><em>body</em></a>
-doc page for more details on using body particles.</p>
-<p>This fix differs from the <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> command, which
-assumes point particles and only updates their position and velocity.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+consistent with the microcanonical ensemble.  See <A HREF = "Section_howto.html#howto_14">Section_howto
+14</A> of the manual and the <A HREF = "body.html">body</A>
+doc page for more details on using body particles.
+</P>
+<P>This fix differs from the <A HREF = "fix_nve.html">fix nve</A> command, which
+assumes point particles and only updates their position and velocity.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
-This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the BODY package.  It is only enabled if LAMMPS
-was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>This fix requires that atoms store torque and angular momementum and a
-quaternion as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style body</em></a>
-command.</p>
-<p>All particles in the group must be body particles.  They cannot be
-point particles.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nve_sphere.html"><em>fix nve/sphere</em></a>, <a class="reference internal" href="fix_nve_asphere.html"><em>fix nve/asphere</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
-</footer>
-
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
-      <script type="text/javascript" src="_static/doctools.js"></script>
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-      jQuery(function () {
-          SphinxRtdTheme.StickyNav.enable();
-      });
-  </script>
-   
-
-</body>
-</html>
\ No newline at end of file
+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B> 
+</P>
+<P>This fix is part of the BODY package.  It is only enabled if LAMMPS
+was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>This fix requires that atoms store torque and angular momementum and a
+quaternion as defined by the <A HREF = "atom_style.html">atom_style body</A>
+command.
+</P>
+<P>All particles in the group must be body particles.  They cannot be
+point particles.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nve_sphere.html">fix nve/sphere</A>, <A HREF = "fix_nve_asphere.html">fix
+nve/asphere</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_nve_eff.html b/doc/fix_nve_eff.html
index 9713082723..80b1509242 100644
--- a/doc/fix_nve_eff.html
+++ b/doc/fix_nve_eff.html
@@ -1,235 +1,59 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
-<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
-<head>
-  <meta charset="utf-8">
-  
-  <meta name="viewport" content="width=device-width, initial-scale=1.0">
-  
-  <title>fix nve/eff command &mdash; LAMMPS 15 May 2015 version documentation</title>
-  
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-
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-<body class="wy-body-for-nav" role="document">
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-  <div class="wy-grid-for-nav">
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-  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
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-      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
-        
-          
-          
-              <ul>
-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
-
-          
-        
-      </div>
-      &nbsp;
-    </nav>
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-      
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-          <div role="navigation" aria-label="breadcrumbs navigation">
-  <ul class="wy-breadcrumbs">
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-      <li class="wy-breadcrumbs-aside">
-        
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-            <a href="http://lammps.sandia.gov">Website</a>
-            <a href="Section_commands.html#comm">Commands</a>
-        
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-  </ul>
-  <hr/>
-  
-</div>
-          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
-           <div itemprop="articleBody">
-            
-  <div class="section" id="fix-nve-eff-command">
-<span id="index-0"></span><h1>fix nve/eff command<a class="headerlink" href="#fix-nve-eff-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nve/eff
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>nve/eff = style name of this fix command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all nve/eff
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform constant NVE integration to update position and velocity for
-nuclei and electrons in the group for the <a class="reference internal" href="pair_eff.html"><em>electron force field</em></a> model.  V is volume; E is energy.  This creates a
-system trajectory consistent with the microcanonical ensemble.</p>
-<p>The operation of this fix is exactly like that described by the <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> command, except that the radius and radial velocity
-of electrons are also updated.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+
+
+<HR>
+
+<H3>fix nve/eff command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID nve/eff 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>nve/eff = style name of this fix command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all nve/eff 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform constant NVE integration to update position and velocity for
+nuclei and electrons in the group for the <A HREF = "pair_eff.html">electron force
+field</A> model.  V is volume; E is energy.  This creates a
+system trajectory consistent with the microcanonical ensemble.
+</P>
+<P>The operation of this fix is exactly like that described by the <A HREF = "fix_nve.html">fix
+nve</A> command, except that the radius and radial velocity
+of electrons are also updated.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
-This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the USER-EFF package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nh_eff.html"><em>fix nvt/eff</em></a>, <a class="reference internal" href="fix_nh_eff.html"><em>fix npt/eff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
-</footer>
-
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
-      <script type="text/javascript" src="_static/doctools.js"></script>
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-
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-    <script type="text/javascript" src="_static/js/theme.js"></script>
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-  <script type="text/javascript">
-      jQuery(function () {
-          SphinxRtdTheme.StickyNav.enable();
-      });
-  </script>
-   
-
-</body>
-</html>
\ No newline at end of file
+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the USER-EFF package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nh_eff.html">fix nvt/eff</A>, <A HREF = "fix_nh_eff.html">fix
+npt/eff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_nve_limit.html b/doc/fix_nve_limit.html
index ddd641e83d..13b40bb9e6 100644
--- a/doc/fix_nve_limit.html
+++ b/doc/fix_nve_limit.html
@@ -1,273 +1,91 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="fix-nve-limit-command">
-<span id="index-0"></span><h1>fix nve/limit command<a class="headerlink" href="#fix-nve-limit-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nve/limit xmax
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>nve = style name of this fix command</li>
-<li>xmax = maximum distance an atom can move in one timestep (distance units)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all nve/limit 0.1
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform constant NVE updates of position and velocity for atoms in the
+
+
+<HR>
+
+<H3>fix nve/limit command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID nve/limit xmax 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>nve = style name of this fix command
+<LI>xmax = maximum distance an atom can move in one timestep (distance units) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all nve/limit 0.1 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform constant NVE updates of position and velocity for atoms in the
 group each timestep.  A limit is imposed on the maximum distance an
 atom can move in one timestep.  This is useful when starting a
 simulation with a configuration containing highly overlapped atoms.
 Normally this would generate huge forces which would blow atoms out of
-the simulation box, causing LAMMPS to stop with an error.</p>
-<p>Using this fix can overcome that problem.  Forces on atoms must still
+the simulation box, causing LAMMPS to stop with an error.
+</P>
+<P>Using this fix can overcome that problem.  Forces on atoms must still
 be computable (which typically means 2 atoms must have a separation
-distance &gt; 0.0).  But large velocities generated by large forces are
-reset to a value that corresponds to a displacement of length <em>xmax</em>
-in a single timestep.  <em>Xmax</em> is specified in distance units; see the
-<a class="reference internal" href="units.html"><em>units</em></a> command for details.  The value of <em>xmax</em> should be
+distance > 0.0).  But large velocities generated by large forces are
+reset to a value that corresponds to a displacement of length <I>xmax</I>
+in a single timestep.  <I>Xmax</I> is specified in distance units; see the
+<A HREF = "units.html">units</A> command for details.  The value of <I>xmax</I> should be
 consistent with the neighbor skin distance and the frequency of
 neighbor list re-building, so that pairwise interactions are not
 missed on successive timesteps as atoms move.  See the
-<a class="reference internal" href="neighbor.html"><em>neighbor</em></a> and <a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a> commands
-for details.</p>
-<p>Note that if a velocity reset occurs the integrator will not conserve
+<A HREF = "neighbor.html">neighbor</A> and <A HREF = "neigh_modify.html">neigh_modify</A> commands
+for details.
+</P>
+<P>Note that if a velocity reset occurs the integrator will not conserve
 energy.  On steps where no velocity resets occur, this integrator is
-exactly like the <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> command.  Since forces are
+exactly like the <A HREF = "fix_nve.html">fix nve</A> command.  Since forces are
 unaltered, pressures computed by thermodynamic output will still be
-very large for overlapped configurations.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">You should not use <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> in
+very large for overlapped configurations.
+</P>
+<P>IMPORTANT NOTE: You should not use <A HREF = "fix_shake.html">fix shake</A> in
 conjunction with this fix.  That is because fix shake applies
 contraint forces based on the predicted postitions of atoms after the
 next timestep.  It has no way of knowing the timestep may change due
 to this fix, which will cause the constraint forces to be invalid.  A
 better strategy is to turn off fix shake when performing initial
 dynamics that need this fix, then turn fix shake on when doing normal
-dynamics with a fixed-size timestep.</p>
-</div>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
-are relevant to this fix.</p>
-<p>This fix computes a global scalar which can be accessed by various
-<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
-count of how many updates of atom&#8217;s velocity/position were limited by
+dynamics with a fixed-size timestep.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix.
+</P>
+<P>This fix computes a global scalar which can be accessed by various
+<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
+count of how many updates of atom's velocity/position were limited by
 the maximum distance criterion.  This should be roughly the number of
 atoms so affected, except that updates occur at both the beginning and
 end of a timestep in a velocity Verlet timestepping algorithm.  This
 is a cumulative quantity for the current run, but is re-initialized to
 zero each time a run is performed.  The scalar value calculated by
-this fix is &#8220;extensive&#8221;.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nve_noforce.html"><em>fix nve/noforce</em></a>,
-<a class="reference internal" href="pair_soft.html"><em>pair_style soft</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
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-    <p>
-        &copy; Copyright .
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-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
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\ No newline at end of file
+this fix is "extensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nve_noforce.html">fix nve/noforce</A>,
+<A HREF = "pair_soft.html">pair_style soft</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_nve_line.html b/doc/fix_nve_line.html
index a72d77cb93..9b18cfeaa3 100644
--- a/doc/fix_nve_line.html
+++ b/doc/fix_nve_line.html
@@ -1,240 +1,62 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="fix-nve-line-command">
-<span id="index-0"></span><h1>fix nve/line command<a class="headerlink" href="#fix-nve-line-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nve/line
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>nve/line = style name of this fix command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all nve/line
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform constant NVE integration to update position, velocity,
+
+
+<HR>
+
+<H3>fix nve/line command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID nve/line 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>nve/line = style name of this fix command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all nve/line 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform constant NVE integration to update position, velocity,
 orientation, and angular velocity for line segment particles in the
 group each timestep.  V is volume; E is energy.  This creates a system
 trajectory consistent with the microcanonical ensemble.  See
-<a class="reference internal" href="Section_howto.html"><em>Section_howto 14</em></a> of the manual for an overview of
-using line segment particles.</p>
-<p>This fix differs from the <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> command, which
-assumes point particles and only updates their position and velocity.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+<A HREF = "Section_howto.html">Section_howto 14</A> of the manual for an overview of
+using line segment particles.
+</P>
+<P>This fix differs from the <A HREF = "fix_nve.html">fix nve</A> command, which
+assumes point particles and only updates their position and velocity.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
-This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the ASPHERE package.  It is only enabled if LAMMPS
-was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>This fix requires that particles be line segments as defined by the
-<a class="reference internal" href="atom_style.html"><em>atom_style line</em></a> command.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nve_asphere.html"><em>fix nve/asphere</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
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-        &copy; Copyright .
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-        var DOCUMENTATION_OPTIONS = {
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\ No newline at end of file
+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B> 
+</P>
+<P>This fix is part of the ASPHERE package.  It is only enabled if LAMMPS
+was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>This fix requires that particles be line segments as defined by the
+<A HREF = "atom_style.html">atom_style line</A> command.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nve_asphere.html">fix nve/asphere</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_nve_noforce.html b/doc/fix_nve_noforce.html
index b3001f574a..8150e5668a 100644
--- a/doc/fix_nve_noforce.html
+++ b/doc/fix_nve_noforce.html
@@ -1,241 +1,59 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="fix-nve-noforce-command">
-<span id="index-0"></span><h1>fix nve/noforce command<a class="headerlink" href="#fix-nve-noforce-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nve
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>nve/noforce = style name of this fix command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 3 wall nve/noforce
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform updates of position, but not velocity for atoms in the group
+
+
+<HR>
+
+<H3>fix nve/noforce command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID nve 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>nve/noforce = style name of this fix command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 3 wall nve/noforce 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform updates of position, but not velocity for atoms in the group
 each timestep.  In other words, the force on the atoms is ignored and
 their velocity is not updated.  The atom velocities are used to update
-their positions.</p>
-<p>This can be useful for wall atoms, when you set their velocities, and
-want the wall to move (or stay stationary) in a prescribed fashion.</p>
-<p>This can also be accomplished via the <a class="reference internal" href="fix_setforce.html"><em>fix setforce</em></a>
+their positions.
+</P>
+<P>This can be useful for wall atoms, when you set their velocities, and
+want the wall to move (or stay stationary) in a prescribed fashion.
+</P>
+<P>This can also be accomplished via the <A HREF = "fix_setforce.html">fix setforce</A>
 command, but with fix nve/noforce, the forces on the wall atoms are
-unchanged, and can thus be printed by the <a class="reference internal" href="dump.html"><em>dump</em></a> command or
-queried with an equal-style <a class="reference internal" href="variable.html"><em>variable</em></a> that uses the
-fcm() group function to compute the total force on the group of atoms.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+unchanged, and can thus be printed by the <A HREF = "dump.html">dump</A> command or
+queried with an equal-style <A HREF = "variable.html">variable</A> that uses the
+fcm() group function to compute the total force on the group of atoms.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
-This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
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-
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-    <p>
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-        };
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-          SphinxRtdTheme.StickyNav.enable();
-      });
-  </script>
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\ No newline at end of file
+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nve.html">fix nve</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_nve_sphere.html b/doc/fix_nve_sphere.html
index 5af499e48a..4ac5df95aa 100644
--- a/doc/fix_nve_sphere.html
+++ b/doc/fix_nve_sphere.html
@@ -1,273 +1,106 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-  
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-              <ul>
-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
-
-          
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-
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-        <a href="Manual.html">LAMMPS</a>
-      </nav>
 
 
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-          <div role="navigation" aria-label="breadcrumbs navigation">
-  <ul class="wy-breadcrumbs">
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-        
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-            <a href="Section_commands.html#comm">Commands</a>
-        
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-  </ul>
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-</div>
-          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
-           <div itemprop="articleBody">
-            
-  <div class="section" id="fix-nve-sphere-command">
-<span id="index-0"></span><h1>fix nve/sphere command<a class="headerlink" href="#fix-nve-sphere-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-nve-sphere-omp-command">
-<h1>fix nve/sphere/omp command<a class="headerlink" href="#fix-nve-sphere-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nve/sphere
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>nve/sphere = style name of this fix command</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>update</em></li>
-</ul>
-<pre class="literal-block">
-<em>update</em> value = <em>dipole</em>
-    dipole = update orientation of dipole moment during integration
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all nve/sphere
-fix 1 all nve/sphere update dipole
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform constant NVE integration to update position, velocity, and
+
+
+<HR>
+
+<H3>fix nve/sphere command 
+</H3>
+<H3>fix nve/sphere/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID nve/sphere 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>nve/sphere = style name of this fix command 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>update</I> 
+
+<PRE>  <I>update</I> value = <I>dipole</I>
+    dipole = update orientation of dipole moment during integration 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all nve/sphere
+fix 1 all nve/sphere update dipole 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform constant NVE integration to update position, velocity, and
 angular velocity for finite-size spherical particles in the group each
 timestep.  V is volume; E is energy.  This creates a system trajectory
-consistent with the microcanonical ensemble.</p>
-<p>This fix differs from the <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> command, which
-assumes point particles and only updates their position and velocity.</p>
-<p>If the <em>update</em> keyword is used with the <em>dipole</em> value, then the
+consistent with the microcanonical ensemble.
+</P>
+<P>This fix differs from the <A HREF = "fix_nve.html">fix nve</A> command, which
+assumes point particles and only updates their position and velocity.
+</P>
+<P>If the <I>update</I> keyword is used with the <I>dipole</I> value, then the
 orientation of the dipole moment of each particle is also updated
 during the time integration.  This option should be used for models
 where a dipole moment is assigned to particles via use of the
-<a class="reference internal" href="atom_style.html"><em>atom_style dipole</em></a> command.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+<A HREF = "atom_style.html">atom_style dipole</A> command.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
-This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix requires that atoms store torque and angular velocity (omega)
-and a radius as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a>
-command.  If the <em>dipole</em> keyword is used, then they must also store a
-dipole moment as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style dipole</em></a>
-command.</p>
-<p>All particles in the group must be finite-size spheres.  They cannot
-be point particles.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nve_asphere.html"><em>fix nve/asphere</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
-</footer>
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-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
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-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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-          SphinxRtdTheme.StickyNav.enable();
-      });
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\ No newline at end of file
+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B> 
+</P>
+<P>This fix requires that atoms store torque and angular velocity (omega)
+and a radius as defined by the <A HREF = "atom_style.html">atom_style sphere</A>
+command.  If the <I>dipole</I> keyword is used, then they must also store a
+dipole moment as defined by the <A HREF = "atom_style.html">atom_style dipole</A>
+command.
+</P>
+<P>All particles in the group must be finite-size spheres.  They cannot
+be point particles.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nve_asphere.html">fix nve/asphere</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_nve_tri.html b/doc/fix_nve_tri.html
index 75682b61f4..de9d25b43f 100644
--- a/doc/fix_nve_tri.html
+++ b/doc/fix_nve_tri.html
@@ -1,240 +1,62 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
-<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
-<head>
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-  
-  <title>fix nve/tri command &mdash; LAMMPS 15 May 2015 version documentation</title>
-  
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-        
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-              <ul>
-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-          
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-  <hr/>
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-          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
-           <div itemprop="articleBody">
-            
-  <div class="section" id="fix-nve-tri-command">
-<span id="index-0"></span><h1>fix nve/tri command<a class="headerlink" href="#fix-nve-tri-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nve/tri
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>nve/tri = style name of this fix command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all nve/tri
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform constant NVE integration to update position, velocity,
+
+
+<HR>
+
+<H3>fix nve/tri command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID nve/tri 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>nve/tri = style name of this fix command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all nve/tri 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform constant NVE integration to update position, velocity,
 orientation, and angular momentum for triangular particles in the
 group each timestep.  V is volume; E is energy.  This creates a system
 trajectory consistent with the microcanonical ensemble.  See
-<a class="reference internal" href="Section_howto.html"><em>Section_howto 14</em></a> of the manual for an overview of
-using triangular particles.</p>
-<p>This fix differs from the <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> command, which
-assumes point particles and only updates their position and velocity.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+<A HREF = "Section_howto.html">Section_howto 14</A> of the manual for an overview of
+using triangular particles.
+</P>
+<P>This fix differs from the <A HREF = "fix_nve.html">fix nve</A> command, which
+assumes point particles and only updates their position and velocity.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
-This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the ASPHERE package.  It is only enabled if LAMMPS
-was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>This fix requires that particles be triangles as defined by the
-<a class="reference internal" href="atom_style.html"><em>atom_style tri</em></a> command.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nve_asphere.html"><em>fix nve/asphere</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
-</footer>
-
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
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-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
-      <script type="text/javascript" src="_static/doctools.js"></script>
-      <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
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-      });
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-   
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-</html>
\ No newline at end of file
+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B> 
+</P>
+<P>This fix is part of the ASPHERE package.  It is only enabled if LAMMPS
+was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>This fix requires that particles be triangles as defined by the
+<A HREF = "atom_style.html">atom_style tri</A> command.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nve_asphere.html">fix nve/asphere</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_nvt_asphere.html b/doc/fix_nvt_asphere.html
index b03a169f89..6320f401b0 100644
--- a/doc/fix_nvt_asphere.html
+++ b/doc/fix_nvt_asphere.html
@@ -1,317 +1,159 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-  </form>
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-        
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-              <ul>
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-  <div class="section" id="fix-nvt-asphere-command">
-<span id="index-0"></span><h1>fix nvt/asphere command<a class="headerlink" href="#fix-nvt-asphere-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-nvt-asphere-omp-command">
-<h1>fix nvt/asphere/omp command<a class="headerlink" href="#fix-nvt-asphere-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nvt/asphere keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>nvt/asphere = style name of this fix command</li>
-<li>additional thermostat related keyword/value pairs from the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command can be appended</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all nvt/asphere temp 300.0 300.0 100.0
-fix 1 all nvt/asphere temp 300.0 300.0 100.0 drag 0.2
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform constant NVT integration to update position, velocity,
+
+
+<HR>
+
+<H3>fix nvt/asphere command 
+</H3>
+<H3>fix nvt/asphere/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID nvt/asphere keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>nvt/asphere = style name of this fix command
+<LI>additional thermostat related keyword/value pairs from the <A HREF = "fix_nh.html">fix nvt</A> command can be appended 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all nvt/asphere temp 300.0 300.0 100.0
+fix 1 all nvt/asphere temp 300.0 300.0 100.0 drag 0.2 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform constant NVT integration to update position, velocity,
 orientation, and angular velocity each timestep for aspherical or
 ellipsoidal particles in the group using a Nose/Hoover temperature
 thermostat.  V is volume; T is temperature.  This creates a system
-trajectory consistent with the canonical ensemble.</p>
-<p>This fix differs from the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command, which
-assumes point particles and only updates their position and velocity.</p>
-<p>The thermostat is applied to both the translational and rotational
+trajectory consistent with the canonical ensemble.
+</P>
+<P>This fix differs from the <A HREF = "fix_nh.html">fix nvt</A> command, which
+assumes point particles and only updates their position and velocity.
+</P>
+<P>The thermostat is applied to both the translational and rotational
 degrees of freedom for the aspherical particles, assuming a compute is
 used which calculates a temperature that includes the rotational
 degrees of freedom (see below).  The translational degrees of freedom
 can also have a bias velocity removed from them before thermostatting
-takes place; see the description below.</p>
-<p>Additional parameters affecting the thermostat are specified by
-keywords and values documented with the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>
-command.  See, for example, discussion of the <em>temp</em> and <em>drag</em>
-keywords.</p>
-<p>This fix computes a temperature each timestep.  To do this, the fix
-creates its own compute of style &#8220;temp/asphere&#8221;, as if this command
-had been issued:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp group-ID temp/asphere
-</pre></div>
-</div>
-<p>See the <a class="reference internal" href="compute_temp_asphere.html"><em>compute temp/asphere</em></a> command for
+takes place; see the description below.
+</P>
+<P>Additional parameters affecting the thermostat are specified by
+keywords and values documented with the <A HREF = "fix_nh.html">fix nvt</A>
+command.  See, for example, discussion of the <I>temp</I> and <I>drag</I>
+keywords.
+</P>
+<P>This fix computes a temperature each timestep.  To do this, the fix
+creates its own compute of style "temp/asphere", as if this command 
+had been issued:
+</P>
+<PRE>compute fix-ID_temp group-ID temp/asphere 
+</PRE>
+<P>See the <A HREF = "compute_temp_asphere.html">compute temp/asphere</A> command for
 details.  Note that the ID of the new compute is the fix-ID +
-underscore + &#8220;temp&#8221;, and the group for the new compute is the same as
-the fix group.</p>
-<p>Note that this is NOT the compute used by thermodynamic output (see
-the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>.
-This means you can change the attributes of this fix&#8217;s temperature
+underscore + "temp", and the group for the new compute is the same as
+the fix group.
+</P>
+<P>Note that this is NOT the compute used by thermodynamic output (see
+the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>.
+This means you can change the attributes of this fix's temperature
 (e.g. its degrees-of-freedom) via the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
-during thermodynamic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
-It also means that changing attributes of <em>thermo_temp</em> will have no
-effect on this fix.</p>
-<p>Like other fixes that perform thermostatting, this fix can be used
-with <a class="reference internal" href="compute.html"><em>compute commands</em></a> that calculate a temperature
-after removing a &#8220;bias&#8221; from the atom velocities.  E.g. removing the
+<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
+during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
+custom</A> command using the appropriate compute-ID.
+It also means that changing attributes of <I>thermo_temp</I> will have no
+effect on this fix.
+</P>
+<P>Like other fixes that perform thermostatting, this fix can be used
+with <A HREF = "compute.html">compute commands</A> that calculate a temperature
+after removing a "bias" from the atom velocities.  E.g. removing the
 center-of-mass velocity from a group of atoms or only calculating
 temperature on the x-component of velocity or only calculating
 temperature for atoms in a geometric region.  This is not done by
-default, but only if the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command is used
+default, but only if the <A HREF = "fix_modify.html">fix_modify</A> command is used
 to assign a temperature compute to this fix that includes such a bias
-term.  See the doc pages for individual <a class="reference internal" href="compute.html"><em>compute commands</em></a> to determine which ones include a bias.  In
+term.  See the doc pages for individual <A HREF = "compute.html">compute
+commands</A> to determine which ones include a bias.  In
 this case, the thermostat works in the following manner: the current
 temperature is calculated taking the bias into account, bias is
 removed from each atom, thermostatting is performed on the remaining
-thermal degrees of freedom, and the bias is added back in.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+thermal degrees of freedom, and the bias is added back in.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>This fix writes the state of the Nose/Hoover thermostat to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>This fix writes the state of the Nose/Hoover thermostat to <A HREF = "restart.html">binary
+restart files</A>.  See the <A HREF = "read_restart.html">read_restart</A>
 command for info on how to re-specify a fix in an input script that
 reads a restart file, so that the operation of the fix continues in an
-uninterrupted fashion.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> option is supported by this
-fix.  You can use it to assign a <a class="reference internal" href="compute.html"><em>compute</em></a> you have
+uninterrupted fashion.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
+fix.  You can use it to assign a <A HREF = "compute.html">compute</A> you have
 defined to this fix which will be used in its thermostatting
-procedure.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
+procedure.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
 fix to add the energy change induced by Nose/Hoover thermostatting to
-the system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
-<p>This fix computes the same global scalar and global vector of
-quantities as does the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command.</p>
-<p>This fix can ramp its target temperature over multiple runs, using the
-<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
-<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
-<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the ASPHERE package.  It is only enabled if LAMMPS
-was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>This fix requires that atoms store torque and angular momementum and a
-quaternion as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a>
-command.</p>
-<p>All particles in the group must be finite-size.  They cannot be point
+the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
+output</A>.
+</P>
+<P>This fix computes the same global scalar and global vector of
+quantities as does the <A HREF = "fix_nh.html">fix nvt</A> command.
+</P>
+<P>This fix can ramp its target temperature over multiple runs, using the
+<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
+<A HREF = "run.html">run</A> command for details of how to do this.
+</P>
+<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the ASPHERE package.  It is only enabled if LAMMPS
+was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>This fix requires that atoms store torque and angular momementum and a
+quaternion as defined by the <A HREF = "atom_style.html">atom_style ellipsoid</A>
+command.
+</P>
+<P>All particles in the group must be finite-size.  They cannot be point
 particles, but they can be aspherical or spherical as defined by their
-shape attribute.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_nve_asphere.html"><em>fix nve_asphere</em></a>, <a class="reference internal" href="fix_npt_asphere.html"><em>fix npt_asphere</em></a>, <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
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-        &copy; Copyright .
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-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
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-</html>
\ No newline at end of file
+shape attribute.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_nve_asphere.html">fix nve_asphere</A>, <A HREF = "fix_npt_asphere.html">fix
+npt_asphere</A>, <A HREF = "fix_modify.html">fix_modify</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_nvt_sllod.html b/doc/fix_nvt_sllod.html
index f9a0a4e91d..b4bca0eaf4 100644
--- a/doc/fix_nvt_sllod.html
+++ b/doc/fix_nvt_sllod.html
@@ -1,172 +1,52 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="fix-nvt-sllod-command">
-<span id="index-0"></span><h1>fix nvt/sllod command<a class="headerlink" href="#fix-nvt-sllod-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-nvt-sllod-omp-command">
-<h1>fix nvt/sllod/omp command<a class="headerlink" href="#fix-nvt-sllod-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nvt/sllod keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>nvt/sllod = style name of this fix command</li>
-<li>additional thermostat related keyword/value pairs from the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command can be appended</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all nvt/sllod temp 300.0 300.0 100.0
-fix 1 all nvt/sllod temp 300.0 300.0 100.0 drag 0.2
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform constant NVT integration to update positions and velocities
+
+
+<HR>
+
+<H3>fix nvt/sllod command 
+</H3>
+<H3>fix nvt/sllod/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID nvt/sllod keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>nvt/sllod = style name of this fix command
+<LI>additional thermostat related keyword/value pairs from the <A HREF = "fix_nh.html">fix nvt</A> command can be appended 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all nvt/sllod temp 300.0 300.0 100.0
+fix 1 all nvt/sllod temp 300.0 300.0 100.0 drag 0.2 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform constant NVT integration to update positions and velocities
 each timestep for atoms in the group using a Nose/Hoover temperature
 thermostat.  V is volume; T is temperature.  This creates a system
-trajectory consistent with the canonical ensemble.</p>
-<p>This thermostat is used for a simulation box that is changing size
+trajectory consistent with the canonical ensemble. 
+</P>
+<P>This thermostat is used for a simulation box that is changing size
 and/or shape, for example in a non-equilibrium MD (NEMD) simulation.
-The size/shape change is induced by use of the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> command, so each point in the simulation box
-can be thought of as having a &#8220;streaming&#8221; velocity.  This
-position-dependent streaming velocity is subtracted from each atom&#8217;s
+The size/shape change is induced by use of the <A HREF = "fix_deform.html">fix
+deform</A> command, so each point in the simulation box
+can be thought of as having a "streaming" velocity.  This
+position-dependent streaming velocity is subtracted from each atom's
 actual velocity to yield a thermal velocity which is used for
 temperature computation and thermostatting.  For example, if the box
 is being sheared in x, relative to y, then points at the bottom of the
 box (low y) have a small x velocity, while points at the top of the
 box (hi y) have a large x velocity.  These velocities do not
-contribute to the thermal &#8220;temperature&#8221; of the atom.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last"><a class="reference internal" href="fix_deform.html"><em>Fix deform</em></a> has an option for
+contribute to the thermal "temperature" of the atom.
+</P>
+<P>IMPORTANT NOTE: <A HREF = "fix_deform.html">Fix deform</A> has an option for
 remapping either atom coordinates or velocities to the changing
 simulation box.  To use fix nvt/sllod, fix deform should NOT remap
 atom positions, because fix nvt/sllod adjusts the atom positions and
@@ -174,168 +54,134 @@ velocities to create a velocity profile that matches the changing box
 size/shape.  Fix deform SHOULD remap atom velocities when atoms cross
 periodic boundaries since that is consistent with maintaining the
 velocity profile created by fix nvt/sllod.  LAMMPS will give an
-error if this setting is not consistent.</p>
-</div>
-<p>The SLLOD equations of motion, originally proposed by Hoover and Ladd
-(see <a class="reference internal" href="#evans"><span>(Evans and Morriss)</span></a>), were proven to be equivalent to
-Newton&#8217;s equations of motion for shear flow by <a class="reference internal" href="#evans"><span>(Evans and Morriss)</span></a>. They were later shown to generate the desired
+error if this setting is not consistent.
+</P>
+<P>The SLLOD equations of motion, originally proposed by Hoover and Ladd
+(see <A HREF = "#Evans">(Evans and Morriss)</A>), were proven to be equivalent to
+Newton's equations of motion for shear flow by <A HREF = "#Evans">(Evans and
+Morriss)</A>. They were later shown to generate the desired
 velocity gradient and the correct production of work by stresses for
-all forms of homogeneous flow by <a class="reference internal" href="#daivis"><span>(Daivis and Todd)</span></a>.  As
+all forms of homogeneous flow by <A HREF = "#Daivis">(Daivis and Todd)</A>.  As
 implemented in LAMMPS, they are coupled to a Nose/Hoover chain
 thermostat in a velocity Verlet formulation, closely following the
-implementation used for the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command.</p>
-<p>Additional parameters affecting the thermostat are specified by
-keywords and values documented with the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>
-command.  See, for example, discussion of the <em>temp</em> and <em>drag</em>
-keywords.</p>
-<p>This fix computes a temperature each timestep.  To do this, the fix
-creates its own compute of style &#8220;temp/deform&#8221;, as if this command had
-been issued:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp group-ID temp/deform
-</pre></div>
-</div>
-<p>See the <a class="reference internal" href="compute_temp_deform.html"><em>compute temp/deform</em></a> command for
+implementation used for the <A HREF = "fix_nh.html">fix nvt</A> command.
+</P>
+<P>Additional parameters affecting the thermostat are specified by
+keywords and values documented with the <A HREF = "fix_nh.html">fix nvt</A>
+command.  See, for example, discussion of the <I>temp</I> and <I>drag</I>
+keywords.
+</P>
+<P>This fix computes a temperature each timestep.  To do this, the fix
+creates its own compute of style "temp/deform", as if this command had
+been issued:
+</P>
+<PRE>compute fix-ID_temp group-ID temp/deform 
+</PRE>
+<P>See the <A HREF = "compute_temp_deform.html">compute temp/deform</A> command for
 details.  Note that the ID of the new compute is the fix-ID +
-underscore + &#8220;temp&#8221;, and the group for the new compute is the same as
-the fix group.</p>
-<p>Note that this is NOT the compute used by thermodynamic output (see
-the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>.
-This means you can change the attributes of this fix&#8217;s temperature
+underscore + "temp", and the group for the new compute is the same as
+the fix group.
+</P>
+<P>Note that this is NOT the compute used by thermodynamic output (see
+the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>.
+This means you can change the attributes of this fix's temperature
 (e.g. its degrees-of-freedom) via the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
-during thermodynamic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
-It also means that changing attributes of <em>thermo_temp</em> will have no
-effect on this fix.</p>
-<p>Like other fixes that perform thermostatting, this fix can be used
-with <a class="reference internal" href="compute.html"><em>compute commands</em></a> that calculate a temperature
-after removing a &#8220;bias&#8221; from the atom velocities.  E.g. removing the
+<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
+during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
+custom</A> command using the appropriate compute-ID.
+It also means that changing attributes of <I>thermo_temp</I> will have no
+effect on this fix.
+</P>
+<P>Like other fixes that perform thermostatting, this fix can be used
+with <A HREF = "compute.html">compute commands</A> that calculate a temperature
+after removing a "bias" from the atom velocities.  E.g. removing the
 center-of-mass velocity from a group of atoms or only calculating
 temperature on the x-component of velocity or only calculating
 temperature for atoms in a geometric region.  This is not done by
-default, but only if the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command is used
+default, but only if the <A HREF = "fix_modify.html">fix_modify</A> command is used
 to assign a temperature compute to this fix that includes such a bias
-term.  See the doc pages for individual <a class="reference internal" href="compute.html"><em>compute commands</em></a> to determine which ones include a bias.  In
+term.  See the doc pages for individual <A HREF = "compute.html">compute
+commands</A> to determine which ones include a bias.  In
 this case, the thermostat works in the following manner: the current
 temperature is calculated taking the bias into account, bias is
 removed from each atom, thermostatting is performed on the remaining
-thermal degrees of freedom, and the bias is added back in.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+thermal degrees of freedom, and the bias is added back in.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>This fix writes the state of the Nose/Hoover thermostat to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>This fix writes the state of the Nose/Hoover thermostat to <A HREF = "restart.html">binary
+restart files</A>.  See the <A HREF = "read_restart.html">read_restart</A>
 command for info on how to re-specify a fix in an input script that
 reads a restart file, so that the operation of the fix continues in an
-uninterrupted fashion.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> option is supported by this
-fix.  You can use it to assign a <a class="reference internal" href="compute.html"><em>compute</em></a> you have
+uninterrupted fashion.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
+fix.  You can use it to assign a <A HREF = "compute.html">compute</A> you have
 defined to this fix which will be used in its thermostatting
-procedure.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
+procedure.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
 fix to add the energy change induced by Nose/Hoover thermostatting to
-the system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
-<p>This fix computes the same global scalar and global vector of
-quantities as does the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command.</p>
-<p>This fix can ramp its target temperature over multiple runs, using the
-<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
-<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
-<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix works best without Nose-Hoover chain thermostats, i.e. using
+the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
+output</A>.
+</P>
+<P>This fix computes the same global scalar and global vector of
+quantities as does the <A HREF = "fix_nh.html">fix nvt</A> command.
+</P>
+<P>This fix can ramp its target temperature over multiple runs, using the
+<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
+<A HREF = "run.html">run</A> command for details of how to do this.
+</P>
+<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B> 
+</P>
+<P>This fix works best without Nose-Hoover chain thermostats, i.e. using
 tchain = 1.  Setting tchain to larger values can result in poor
-equilibration.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>,
-<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a>, <a class="reference internal" href="compute_temp_deform.html"><em>compute temp/deform</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>Same as <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, except tchain = 1.</p>
-<hr class="docutils" />
-<p id="evans"><strong>(Evans and Morriss)</strong> Evans and Morriss, Phys Rev A, 30, 1528 (1984).</p>
-<p id="daivis"><strong>(Daivis and Todd)</strong> Daivis and Todd, J Chem Phys, 124, 194103 (2006).</p>
-</div>
-</div>
+equilibration.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix
+temp/rescale</A>, <A HREF = "fix_langevin.html">fix langevin</A>,
+<A HREF = "fix_modify.html">fix_modify</A>, <A HREF = "compute_temp_deform.html">compute
+temp/deform</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>Same as <A HREF = "fix_nh.html">fix nvt</A>, except tchain = 1.
+</P>
+<HR>
 
+<A NAME = "Evans"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Evans and Morriss)</B> Evans and Morriss, Phys Rev A, 30, 1528 (1984).
+</P>
+<A NAME = "Daivis"></A>
 
-  <hr/>
-
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\ No newline at end of file
+<P><B>(Daivis and Todd)</B> Daivis and Todd, J Chem Phys, 124, 194103 (2006).
+</P>
+</HTML>
diff --git a/doc/fix_nvt_sllod_eff.html b/doc/fix_nvt_sllod_eff.html
index ea6a034492..072b124356 100644
--- a/doc/fix_nvt_sllod_eff.html
+++ b/doc/fix_nvt_sllod_eff.html
@@ -1,264 +1,100 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-nvt-sllod-eff-command">
-<span id="index-0"></span><h1>fix nvt/sllod/eff command<a class="headerlink" href="#fix-nvt-sllod-eff-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nvt/sllod/eff keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>nvt/sllod/eff = style name of this fix command</li>
-<li>additional thermostat related keyword/value pairs from the <a class="reference internal" href="fix_nh_eff.html"><em>fix nvt/eff</em></a> command can be appended</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all nvt/sllod/eff temp 300.0 300.0 0.1
-fix 1 all nvt/sllod/eff temp 300.0 300.0 0.1 drag 0.2
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform constant NVT integration to update positions and velocities
-each timestep for nuclei and electrons in the group for the <a class="reference internal" href="pair_eff.html"><em>electron force field</em></a> model, using a Nose/Hoover temperature
+
+
+<HR>
+
+<H3>fix nvt/sllod/eff command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID nvt/sllod/eff keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>nvt/sllod/eff = style name of this fix command
+<LI>additional thermostat related keyword/value pairs from the <A HREF = "fix_nh_eff.html">fix nvt/eff</A> command can be appended 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all nvt/sllod/eff temp 300.0 300.0 0.1
+fix 1 all nvt/sllod/eff temp 300.0 300.0 0.1 drag 0.2 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform constant NVT integration to update positions and velocities
+each timestep for nuclei and electrons in the group for the <A HREF = "pair_eff.html">electron
+force field</A> model, using a Nose/Hoover temperature
 thermostat.  V is volume; T is temperature.  This creates a system
-trajectory consistent with the canonical ensemble.</p>
-<p>The operation of this fix is exactly like that described by the <a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a> command, except that the radius and
+trajectory consistent with the canonical ensemble.
+</P>
+<P>The operation of this fix is exactly like that described by the <A HREF = "fix_nvt_sllod.html">fix
+nvt/sllod</A> command, except that the radius and
 radial velocity of electrons are also updated and thermostatted.
 Likewise the temperature calculated by the fix, using the compute it
-creates (as discussed in the <a class="reference internal" href="fix_nh.html"><em>fix nvt, npt, and nph</em></a> doc
-page), is performed with a <a class="reference internal" href="compute_temp_deform_eff.html"><em>compute temp/deform/eff</em></a> commmand that includes
+creates (as discussed in the <A HREF = "fix_nh.html">fix nvt, npt, and nph</A> doc
+page), is performed with a <A HREF = "compute_temp_deform_eff.html">compute
+temp/deform/eff</A> commmand that includes
 the eFF contribution to the temperature from the electron radial
-velocity.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>This fix writes the state of the Nose/Hoover thermostat to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+velocity.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>This fix writes the state of the Nose/Hoover thermostat to <A HREF = "restart.html">binary
+restart files</A>.  See the <A HREF = "read_restart.html">read_restart</A>
 command for info on how to re-specify a fix in an input script that
 reads a restart file, so that the operation of the fix continues in an
-uninterrupted fashion.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> option is supported by this
-fix.  You can use it to assign a <a class="reference internal" href="compute.html"><em>compute</em></a> you have
+uninterrupted fashion.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
+fix.  You can use it to assign a <A HREF = "compute.html">compute</A> you have
 defined to this fix which will be used in its thermostatting
-procedure.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
+procedure.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
 fix to add the energy change induced by Nose/Hoover thermostatting to
-the system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
-<p>This fix computes the same global scalar and global vector of
-quantities as does the <a class="reference internal" href="fix_nh_eff.html"><em>fix nvt/eff</em></a> command.</p>
-<p>This fix can ramp its target temperature over multiple runs, using the
-<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
-<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
-<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the USER-EFF package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>This fix works best without Nose-Hoover chain thermostats, i.e. using
+the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
+output</A>.
+</P>
+<P>This fix computes the same global scalar and global vector of
+quantities as does the <A HREF = "fix_nh_eff.html">fix nvt/eff</A> command.
+</P>
+<P>This fix can ramp its target temperature over multiple runs, using the
+<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
+<A HREF = "run.html">run</A> command for details of how to do this.
+</P>
+<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B> 
+</P>
+<P>This fix is part of the USER-EFF package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>This fix works best without Nose-Hoover chain thermostats, i.e. using
 tchain = 1.  Setting tchain to larger values can result in poor
-equilibration.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nve_eff.html"><em>fix nve/eff</em></a>, <a class="reference internal" href="fix_nh_eff.html"><em>fix nvt/eff</em></a>, <a class="reference internal" href="fix_langevin_eff.html"><em>fix langevin/eff</em></a>, <a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a>, <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a>, <a class="reference internal" href="compute_temp_deform_eff.html"><em>compute temp/deform/eff</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>Same as <a class="reference internal" href="fix_nh_eff.html"><em>fix nvt/eff</em></a>, except tchain = 1.</p>
-<hr class="docutils" />
-<p id="tuckerman"><strong>(Tuckerman)</strong> Tuckerman, Mundy, Balasubramanian, Klein, J Chem Phys,
-106, 5615 (1997).</p>
-</div>
-</div>
+equilibration.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nve_eff.html">fix nve/eff</A>, <A HREF = "fix_nh_eff.html">fix nvt/eff</A>, <A HREF = "fix_langevin_eff.html">fix
+langevin/eff</A>, <A HREF = "fix_nvt_sllod.html">fix
+nvt/sllod</A>, <A HREF = "fix_modify.html">fix_modify</A>, <A HREF = "compute_temp_deform_eff.html">compute
+temp/deform/eff</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>Same as <A HREF = "fix_nh_eff.html">fix nvt/eff</A>, except tchain = 1.
+</P>
+<HR>
 
+<A NAME = "Tuckerman"></A>
 
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+<P><B>(Tuckerman)</B> Tuckerman, Mundy, Balasubramanian, Klein, J Chem Phys,
+106, 5615 (1997).
+</P>
+</HTML>
diff --git a/doc/fix_nvt_sphere.html b/doc/fix_nvt_sphere.html
index 8bf6671ec8..574a1a04c4 100644
--- a/doc/fix_nvt_sphere.html
+++ b/doc/fix_nvt_sphere.html
@@ -1,314 +1,155 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="fix-nvt-sphere-command">
-<span id="index-0"></span><h1>fix nvt/sphere command<a class="headerlink" href="#fix-nvt-sphere-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-nvt-sphere-omp-command">
-<h1>fix nvt/sphere/omp command<a class="headerlink" href="#fix-nvt-sphere-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nvt/sphere keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>nvt/sphere = style name of this fix command</li>
-<li>additional thermostat related keyword/value pairs from the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command can be appended</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all nvt/sphere temp 300.0 300.0 100.0
-fix 1 all nvt/sphere temp 300.0 300.0 100.0 drag 0.2
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform constant NVT integration to update position, velocity, and
+
+
+<HR>
+
+<H3>fix nvt/sphere command 
+</H3>
+<H3>fix nvt/sphere/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID nvt/sphere keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>nvt/sphere = style name of this fix command
+<LI>additional thermostat related keyword/value pairs from the <A HREF = "fix_nh.html">fix nvt</A> command can be appended 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all nvt/sphere temp 300.0 300.0 100.0
+fix 1 all nvt/sphere temp 300.0 300.0 100.0 drag 0.2 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform constant NVT integration to update position, velocity, and
 angular velocity each timestep for finite-size spherical particles in
 the group using a Nose/Hoover temperature thermostat.  V is volume; T
 is temperature.  This creates a system trajectory consistent with the
-canonical ensemble.</p>
-<p>This fix differs from the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command, which
-assumes point particles and only updates their position and velocity.</p>
-<p>The thermostat is applied to both the translational and rotational
+canonical ensemble.
+</P>
+<P>This fix differs from the <A HREF = "fix_nh.html">fix nvt</A> command, which
+assumes point particles and only updates their position and velocity.
+</P>
+<P>The thermostat is applied to both the translational and rotational
 degrees of freedom for the spherical particles, assuming a compute is
 used which calculates a temperature that includes the rotational
 degrees of freedom (see below).  The translational degrees of freedom
 can also have a bias velocity removed from them before thermostatting
-takes place; see the description below.</p>
-<p>Additional parameters affecting the thermostat are specified by
-keywords and values documented with the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>
-command.  See, for example, discussion of the <em>temp</em> and <em>drag</em>
-keywords.</p>
-<p>This fix computes a temperature each timestep.  To do this, the fix
-creates its own compute of style &#8220;temp/sphere&#8221;, as if this command
-had been issued:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp group-ID temp/sphere
-</pre></div>
-</div>
-<p>See the <a class="reference internal" href="compute_temp_sphere.html"><em>compute temp/sphere</em></a> command for
+takes place; see the description below.
+</P>
+<P>Additional parameters affecting the thermostat are specified by
+keywords and values documented with the <A HREF = "fix_nh.html">fix nvt</A>
+command.  See, for example, discussion of the <I>temp</I> and <I>drag</I>
+keywords.
+</P>
+<P>This fix computes a temperature each timestep.  To do this, the fix
+creates its own compute of style "temp/sphere", as if this command 
+had been issued:
+</P>
+<PRE>compute fix-ID_temp group-ID temp/sphere 
+</PRE>
+<P>See the <A HREF = "compute_temp_sphere.html">compute temp/sphere</A> command for
 details.  Note that the ID of the new compute is the fix-ID +
-underscore + &#8220;temp&#8221;, and the group for the new compute is the same as
-the fix group.</p>
-<p>Note that this is NOT the compute used by thermodynamic output (see
-the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>.
-This means you can change the attributes of this fix&#8217;s temperature
+underscore + "temp", and the group for the new compute is the same as
+the fix group.
+</P>
+<P>Note that this is NOT the compute used by thermodynamic output (see
+the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>.
+This means you can change the attributes of this fix's temperature
 (e.g. its degrees-of-freedom) via the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
-during thermodynamic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
-It also means that changing attributes of <em>thermo_temp</em> will have no
-effect on this fix.</p>
-<p>Like other fixes that perform thermostatting, this fix can be used
-with <a class="reference internal" href="compute.html"><em>compute commands</em></a> that calculate a temperature
-after removing a &#8220;bias&#8221; from the atom velocities.  E.g. removing the
+<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
+during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
+custom</A> command using the appropriate compute-ID.
+It also means that changing attributes of <I>thermo_temp</I> will have no
+effect on this fix.
+</P>
+<P>Like other fixes that perform thermostatting, this fix can be used
+with <A HREF = "compute.html">compute commands</A> that calculate a temperature
+after removing a "bias" from the atom velocities.  E.g. removing the
 center-of-mass velocity from a group of atoms or only calculating
 temperature on the x-component of velocity or only calculating
 temperature for atoms in a geometric region.  This is not done by
-default, but only if the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command is used
+default, but only if the <A HREF = "fix_modify.html">fix_modify</A> command is used
 to assign a temperature compute to this fix that includes such a bias
-term.  See the doc pages for individual <a class="reference internal" href="compute.html"><em>compute commands</em></a> to determine which ones include a bias.  In
+term.  See the doc pages for individual <A HREF = "compute.html">compute
+commands</A> to determine which ones include a bias.  In
 this case, the thermostat works in the following manner: the current
 temperature is calculated taking the bias into account, bias is
 removed from each atom, thermostatting is performed on the remaining
-thermal degrees of freedom, and the bias is added back in.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+thermal degrees of freedom, and the bias is added back in.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>This fix writes the state of the Nose/Hoover thermostat to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>This fix writes the state of the Nose/Hoover thermostat to <A HREF = "restart.html">binary
+restart files</A>.  See the <A HREF = "read_restart.html">read_restart</A>
 command for info on how to re-specify a fix in an input script that
 reads a restart file, so that the operation of the fix continues in an
-uninterrupted fashion.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> option is supported by this
-fix.  You can use it to assign a <a class="reference internal" href="compute.html"><em>compute</em></a> you have
+uninterrupted fashion.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
+fix.  You can use it to assign a <A HREF = "compute.html">compute</A> you have
 defined to this fix which will be used in its thermostatting
-procedure.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
+procedure.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
 fix to add the energy change induced by Nose/Hoover thermostatting to
-the system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
-<p>This fix computes the same global scalar and global vector of
-quantities as does the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command.</p>
-<p>This fix can ramp its target temperature over multiple runs, using the
-<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
-<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
-<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix requires that atoms store torque and angular velocity (omega)
-and a radius as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a>
-command.</p>
-<p>All particles in the group must be finite-size spheres.  They cannot
-be point particles.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_nve_sphere.html"><em>fix nve_sphere</em></a>, <a class="reference internal" href="fix_nvt_asphere.html"><em>fix nvt_asphere</em></a>, <a class="reference internal" href="fix_npt_sphere.html"><em>fix npt_sphere</em></a>, <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-      </div>
-
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-
-  </div>
-  
-
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-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
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\ No newline at end of file
+the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
+output</A>.
+</P>
+<P>This fix computes the same global scalar and global vector of
+quantities as does the <A HREF = "fix_nh.html">fix nvt</A> command.
+</P>
+<P>This fix can ramp its target temperature over multiple runs, using the
+<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
+<A HREF = "run.html">run</A> command for details of how to do this.
+</P>
+<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix requires that atoms store torque and angular velocity (omega)
+and a radius as defined by the <A HREF = "atom_style.html">atom_style sphere</A>
+command.
+</P>
+<P>All particles in the group must be finite-size spheres.  They cannot
+be point particles.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_nve_sphere.html">fix nve_sphere</A>, <A HREF = "fix_nvt_asphere.html">fix
+nvt_asphere</A>, <A HREF = "fix_npt_sphere.html">fix
+npt_sphere</A>, <A HREF = "fix_modify.html">fix_modify</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_oneway.html b/doc/fix_oneway.html
index 448c2f0dda..9b48b802b0 100644
--- a/doc/fix_oneway.html
+++ b/doc/fix_oneway.html
@@ -1,244 +1,69 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-oneway-command">
-<span id="index-0"></span><h1>fix oneway command<a class="headerlink" href="#fix-oneway-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID oneway N region-ID direction
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>oneway = style name of this fix command</li>
-<li>N = apply this fix every this many timesteps</li>
-<li>region-ID = ID of region where fix is active</li>
-<li>direction = <em>x</em> or <em>-x</em> or <em>y</em> or <em>-y</em> or <em>z</em> or <em>-z</em> = coordinate and direction of the oneway constraint</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ions oneway 10 semi -x
+
+
+<HR>
+
+<H3>fix oneway command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID oneway N region-ID direction 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>oneway = style name of this fix command 
+
+<LI>N = apply this fix every this many timesteps 
+
+<LI>region-ID = ID of region where fix is active 
+
+<LI>direction = <I>x</I> or <I>-x</I> or <I>y</I> or <I>-y</I> or <I>z</I> or <I>-z</I> = coordinate and direction of the oneway constraint 
+
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix ions oneway 10 semi -x
 fix all oneway 1 left -z
-fix all oneway 1 right z
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Enforce that particles in the group and in a given region can only
-move in one direction.  This is done by reversing a particle&#8217;s
+fix all oneway 1 right z 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Enforce that particles in the group and in a given region can only
+move in one direction.  This is done by reversing a particle's
 velocity component, if it has the wrong sign in the specified
 dimension.  The effect is that the particle moves in one direction
-only.</p>
-<p>This can be used, for example, as a simple model of a semi-permeable
-membrane, or as an implementation of Maxwell&#8217;s demon.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+only.
+</P>
+<P>This can be used, for example, as a simple model of a semi-permeable
+membrane, or as an implementation of Maxwell's demon.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
-This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_wall_reflect.html"><em>fix wall/reflect</em></a> command</p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-</div>
-</div>
+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_wall_reflect.html">fix wall/reflect</A> command
+</P>
+<P><B>Default:</B> none
+</P>
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-  <div class="section" id="fix-orient-fcc-command">
-<span id="index-0"></span><h1>fix orient/fcc command<a class="headerlink" href="#fix-orient-fcc-command" title="Permalink to this headline">¶</a></h1>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID orient/fcc nstats dir alat dE cutlo cuthi file0 file1
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>nstats = print stats every this many steps, 0 = never</li>
-<li>dir = 0/1 for which crystal is used as reference</li>
-<li>alat = fcc cubic lattice constant (distance units)</li>
-<li>dE = energy added to each atom (energy units)</li>
-<li>cutlo,cuthi = values between 0.0 and 1.0, cutlo &lt; cuthi</li>
-<li>file0,file1 = files that specify orientation of each grain</li>
-</ul>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix gb all orient/fcc 0 1 4.032008 0.001 0.25 0.75 xi.vec chi.vec
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The fix applies an orientation-dependent force to atoms near a planar
+
+
+<HR>
+
+<H3>fix orient/fcc command 
+</H3>
+<PRE>fix ID group-ID orient/fcc nstats dir alat dE cutlo cuthi file0 file1 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>nstats = print stats every this many steps, 0 = never
+<LI>dir = 0/1 for which crystal is used as reference
+<LI>alat = fcc cubic lattice constant (distance units)
+<LI>dE = energy added to each atom (energy units)
+<LI>cutlo,cuthi = values between 0.0 and 1.0, cutlo < cuthi
+<LI>file0,file1 = files that specify orientation of each grain 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix gb all orient/fcc 0 1 4.032008 0.001 0.25 0.75 xi.vec chi.vec 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The fix applies an orientation-dependent force to atoms near a planar
 grain boundary which can be used to induce grain boundary migration
 (in the direction perpendicular to the grain boundary plane).  The
 motivation and explanation of this force and its application are
-described in <a class="reference internal" href="#janssens"><span>(Janssens)</span></a>.  The force is only applied to
-atoms in the fix group.</p>
-<p>The basic idea is that atoms in one grain (on one side of the
+described in <A HREF = "#Janssens">(Janssens)</A>.  The force is only applied to
+atoms in the fix group.
+</P>
+<P>The basic idea is that atoms in one grain (on one side of the
 boundary) have a potential energy dE added to them.  Atoms in the
 other grain have 0.0 potential energy added.  Atoms near the boundary
 (whose neighbor environment is intermediate between the two grain
 orientations) have an energy between 0.0 and dE added.  This creates
 an effective driving force to reduce the potential energy of atoms
 near the boundary by pushing them towards one of the grain
-orientations.  For dir = 1 and dE &gt; 0, the boundary will thus move so
+orientations.  For dir = 1 and dE > 0, the boundary will thus move so
 that the grain described by file0 grows and the grain described by
 file1 shrinks.  Thus this fix is designed for simulations of two-grain
 systems, either with one grain boundary and free surfaces parallel to
 the boundary, or a system with periodic boundary conditions and two
 equal and opposite grain boundaries.  In either case, the entire
 system can displace during the simulation, and such motion should be
-accounted for in measuring the grain boundary velocity.</p>
-<p>The potential energy added to atom I is given by these formulas</p>
-<img alt="_images/fix_orient_fcc.jpg" class="align-center" src="_images/fix_orient_fcc.jpg" />
-<p>which are fully explained in <a class="reference internal" href="#janssens"><span>(Janssens)</span></a>.  The order
+accounted for in measuring the grain boundary velocity.
+</P>
+<P>The potential energy added to atom I is given by these formulas
+</P>
+<CENTER><IMG SRC = "Eqs/fix_orient_fcc.jpg">
+</CENTER>
+<P>which are fully explained in <A HREF = "#Janssens">(Janssens)</A>.  The order
 parameter Xi for atom I in equation (1) is a sum over the 12 nearest
 neighbors of atom I.  Rj is the vector from atom I to its neighbor J,
 and RIj is a vector in the reference (perfect) crystal.  That is, if
 dir = 0/1, then RIj is a vector to an atom coord from file 0/1.
 Equation (2) gives the expected value of the order parameter XiIJ in
 the other grain.  Hi and lo cutoffs are defined in equations (3) and
-(4), using the input parameters <em>cutlo</em> and <em>cuthi</em> as thresholds to
+(4), using the input parameters <I>cutlo</I> and <I>cuthi</I> as thresholds to
 avoid adding grain boundary energy when the deviation in the order
 parameter from 0 or 1 is small (e.g. due to thermal fluctuations in a
 perfect crystal).  The added potential energy Ui for atom I is given
 in equation (6) where it is interpolated between 0 and dE using the
-two threshold Xi values and the Wi value of equation (5).</p>
-<p>The derivative of this energy expression gives the force on each atom
+two threshold Xi values and the Wi value of equation (5).
+</P>
+<P>The derivative of this energy expression gives the force on each atom
 which thus depends on the orientation of its neighbors relative to the
 2 grain orientations.  Only atoms near the grain boundary feel a net
-force which tends to drive them to one of the two grain orientations.</p>
-<p>In equation (1), the reference vector used for each neighbor is the
+force which tends to drive them to one of the two grain orientations.
+</P>
+<P>In equation (1), the reference vector used for each neighbor is the
 reference vector closest to the actual neighbor position.  This means
 it is possible two different neighbors will use the same reference
 vector.  In such cases, the atom in question is far from a perfect
 orientation and will likely receive the full dE addition, so the
-effect of duplicate reference vector usage is small.</p>
-<p>The <em>dir</em> parameter determines which grain wants to grow at the
+effect of duplicate reference vector usage is small.
+</P>
+<P>The <I>dir</I> parameter determines which grain wants to grow at the
 expense of the other.  A value of 0 means the first grain will shrink;
-a value of 1 means it will grow.  This assumes that <em>dE</em> is positive.
-The reverse will be true if <em>dE</em> is negative.</p>
-<p>The <em>alat</em> parameter is the cubic lattice constant for the fcc
+a value of 1 means it will grow.  This assumes that <I>dE</I> is positive.
+The reverse will be true if <I>dE</I> is negative.
+</P>
+<P>The <I>alat</I> parameter is the cubic lattice constant for the fcc
 material and is only used to compute a cutoff distance of 1.57 * alat
 / sqrt(2) for finding the 12 nearest neighbors of each atom (which
 should be valid for an fcc crystal).  A longer/shorter cutoff can be
-imposed by adjusting <em>alat</em>.  If a particular atom has less than 12
+imposed by adjusting <I>alat</I>.  If a particular atom has less than 12
 neighbors within the cutoff, the order parameter of equation (1) is
 effectively multiplied by 12 divided by the actual number of neighbors
-within the cutoff.</p>
-<p>The <em>dE</em> parameter is the maximum amount of additional energy added to
-each atom in the grain which wants to shrink.</p>
-<p>The <em>cutlo</em> and <em>cuthi</em> parameters are used to reduce the force added
+within the cutoff.
+</P>
+<P>The <I>dE</I> parameter is the maximum amount of additional energy added to
+each atom in the grain which wants to shrink.
+</P>
+<P>The <I>cutlo</I> and <I>cuthi</I> parameters are used to reduce the force added
 to bulk atoms in each grain far away from the boundary.  An atom in
 the bulk surrounded by neighbors at the ideal grain orientation would
 compute an order parameter of 0 or 1 and have no force added.
 However, thermal vibrations in the solid will cause the order
 parameters to be greater than 0 or less than 1.  The cutoff parameters
 mask this effect, allowing forces to only be added to atoms with
-order-parameters between the cutoff values.</p>
-<p><em>File0</em> and <em>file1</em> are filenames for the two grains which each
+order-parameters between the cutoff values.
+</P>
+<P><I>File0</I> and <I>file1</I> are filenames for the two grains which each
 contain 6 vectors (6 lines with 3 values per line) which specify the
 grain orientations.  Each vector is a displacement from a central atom
 (0,0,0) to a nearest neighbor atom in an fcc lattice at the proper
@@ -222,124 +114,75 @@ orientation.  The vector lengths should all be identical since an fcc
 lattice has a coordination number of 12.  Only 6 are listed due to
 symmetry, so the list must include one from each pair of
 equal-and-opposite neighbors.  A pair of orientation files for a
-Sigma=5 tilt boundary are show below.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
+Sigma=5 tilt boundary are show below.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
 fix to add the potential energy of atom interactions with the grain
-boundary driving force to the system&#8217;s potential energy as part of
-<a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
-<p>This fix calculates a global scalar which can be accessed by various
-<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
+boundary driving force to the system's potential energy as part of
+<A HREF = "thermo_style.html">thermodynamic output</A>.
+</P>
+<P>This fix calculates a global scalar which can be accessed by various
+<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
 potential energy change due to this fix.  The scalar value calculated
-by this fix is &#8220;extensive&#8221;.</p>
-<p>This fix also calculates a per-atom array which can be accessed by
-various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The array
+by this fix is "extensive".
+</P>
+<P>This fix also calculates a per-atom array which can be accessed by
+various <A HREF = "Section_howto.html#howto_15">output commands</A>.  The array
 stores the order parameter Xi and normalized order parameter (0 to 1)
-for each atom.  The per-atom values can be accessed on any timestep.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the MISC package.  It is only enabled if LAMMPS
-was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>This fix should only be used with fcc lattices.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="janssens"><strong>(Janssens)</strong> Janssens, Olmsted, Holm, Foiles, Plimpton, Derlet, Nature
-Materials, 5, 124-127 (2006).</p>
-<hr class="docutils" />
-<p>For illustration purposes, here are example files that specify a
-Sigma=5 &lt;100&gt; tilt boundary.  This is for a lattice constant of 3.5706
-Angs.</p>
-<p>file0:</p>
-<div class="highlight-python"><div class="highlight"><pre>0.798410432046075    1.785300000000000    1.596820864092150
+for each atom.  The per-atom values can be accessed on any timestep.
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the MISC package.  It is only enabled if LAMMPS
+was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>This fix should only be used with fcc lattices.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_modify.html">fix_modify</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
+
+<A NAME = "Janssens"></A>
+
+<P><B>(Janssens)</B> Janssens, Olmsted, Holm, Foiles, Plimpton, Derlet, Nature
+Materials, 5, 124-127 (2006).
+</P>
+<HR>
+
+<P>For illustration purposes, here are example files that specify a
+Sigma=5 <100> tilt boundary.  This is for a lattice constant of 3.5706
+Angs.
+</P>
+<P>file0:
+</P>
+<PRE>     0.798410432046075    1.785300000000000    1.596820864092150
     -0.798410432046075    1.785300000000000   -1.596820864092150
      2.395231296138225    0.000000000000000    0.798410432046075
      0.798410432046075    0.000000000000000   -2.395231296138225
      1.596820864092150    1.785300000000000   -0.798410432046075
-     1.596820864092150   -1.785300000000000   -0.798410432046075
-</pre></div>
-</div>
-<p>file1:</p>
-<div class="highlight-python"><div class="highlight"><pre>-0.798410432046075    1.785300000000000    1.596820864092150
+     1.596820864092150   -1.785300000000000   -0.798410432046075 
+</PRE>
+<P>file1:
+</P>
+<PRE>    -0.798410432046075    1.785300000000000    1.596820864092150
      0.798410432046075    1.785300000000000   -1.596820864092150
      0.798410432046075    0.000000000000000    2.395231296138225
      2.395231296138225    0.000000000000000   -0.798410432046075
      1.596820864092150    1.785300000000000    0.798410432046075
-     1.596820864092150   -1.785300000000000    0.798410432046075
-</pre></div>
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-            
-  <div class="section" id="fix-phonon-command">
-<span id="index-0"></span><h1>fix phonon command<a class="headerlink" href="#fix-phonon-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID phonon N Noutput Nwait map_file prefix keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>phonon = style name of this fix command</li>
-<li>N = measure the Green&#8217;s function every this many timesteps</li>
-<li>Noutput = output the dynamical matrix every this many measurements</li>
-<li>Nwait = wait this many timesteps before measuring</li>
-<li>map_file = <em>file</em> or <em>GAMMA</em></li>
-</ul>
-<pre class="literal-block">
-<em>file</em> is the file that contains the mapping info between atom ID and the lattice indices.
-</pre>
-<pre class="literal-block">
-<em>GAMMA</em> flags to treate the whole simulation box as a unit cell, so that the mapping
+
+
+<HR>
+
+<H3>fix phonon command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID phonon N Noutput Nwait map_file prefix keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>phonon = style name of this fix command 
+
+<LI>N = measure the Green's function every this many timesteps 
+
+<LI>Noutput = output the dynamical matrix every this many measurements 
+
+<LI>Nwait = wait this many timesteps before measuring 
+
+<LI>map_file = <I>file</I> or <I>GAMMA</I> 
+
+<PRE>  <I>file</I> is the file that contains the mapping info between atom ID and the lattice indices. 
+</PRE>
+<PRE>  <I>GAMMA</I> flags to treate the whole simulation box as a unit cell, so that the mapping
   info can be generated internally. In this case, dynamical matrix at only the gamma-point
-  will/can be evaluated.
-</pre>
-<ul class="simple">
-<li>prefix = prefix for output files</li>
-<li>one or none keyword/value pairs may be appended</li>
-<li>keyword = <em>sysdim</em> or <em>nasr</em></li>
-</ul>
-<pre class="literal-block">
-<em>sysdim</em> value = d
+  will/can be evaluated. 
+</PRE>
+<LI>prefix = prefix for output files 
+
+<LI>one or none keyword/value pairs may be appended 
+
+<LI>keyword = <I>sysdim</I> or <I>nasr</I> 
+
+<PRE>  <I>sysdim</I> value = d
     d = dimension of the system, usually the same as the MD model dimension
-  <em>nasr</em> value = n
-    n = number of iterations to enforce the acoustic sum rule
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all phonon 20 5000 200000 map.in LJ1D sysdim 1
+  <I>nasr</I> value = n
+    n = number of iterations to enforce the acoustic sum rule 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all phonon 20 5000 200000 map.in LJ1D sysdim 1
 fix 1 all phonon 20 5000 200000 map.in EAM3D
-fix 1 all phonon 10 5000 500000 GAMMA EAM0D nasr 100
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Calculate the dynamical matrix from molecular dynamics simulations
-based on fluctuation-dissipation theory for a group of atoms.</p>
-<p>Consider a crystal with <em>N</em> unit cells in three dimensions labelled <em>l
-= (l&lt;sub&gt;1&lt;/sub&gt;,l&lt;sub&gt;2&lt;/sub&gt;,l&lt;sub&gt;3&lt;/sub&gt;)</em> where <em>l&lt;sub&gt;i&lt;/sub&gt;</em>
+fix 1 all phonon 10 5000 500000 GAMMA EAM0D nasr 100 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Calculate the dynamical matrix from molecular dynamics simulations
+based on fluctuation-dissipation theory for a group of atoms.
+</P>
+<P>Consider a crystal with <I>N</I> unit cells in three dimensions labelled <I>l
+= (l<sub>1</sub>,l<sub>2</sub>,l<sub>3</sub>)</I> where <I>l<sub>i</sub></I>
 are integers.  Each unit cell is defined by three linearly independent
-vectors <a href="#id1"><span class="problematic" id="id2">**</span></a>a**&lt;sub&gt;1&lt;/sub&gt;, <a href="#id3"><span class="problematic" id="id4">**</span></a>a**&lt;sub&gt;2&lt;/sub&gt;, <a href="#id5"><span class="problematic" id="id6">**</span></a>a**&lt;sub&gt;3&lt;/sub&gt; forming a
-parallelipiped, containing <em>K</em> basis atoms labelled <em>k</em>.</p>
-<p>Based on fluctuation-dissipation theory, the force constant
+vectors <B>a</B><sub>1</sub>, <B>a</B><sub>2</sub>, <B>a</B><sub>3</sub> forming a
+parallelipiped, containing <I>K</I> basis atoms labelled <I>k</I>.
+</P>
+<P>Based on fluctuation-dissipation theory, the force constant
 coefficients of the system in reciprocal space are given by
-(<a class="reference internal" href="#campana"><span>Campa&amp;ntilde;&amp;aacute;</span></a> , <a class="reference internal" href="#kong"><span>Kong</span></a>)
-&lt;center&gt;&lt;b&gt;&amp;Phi;&lt;/b&gt;&lt;sub&gt;k&amp;alpha;,k&#8217;&amp;beta;&lt;/sub&gt;(&lt;b&gt;q&lt;/b&gt;) =
-k&lt;sub&gt;B&lt;/sub&gt;T
-&lt;b&gt;G&lt;/b&gt;&lt;sup&gt;-1&lt;/sup&gt;&lt;sub&gt;k&amp;alpha;,k&#8217;&amp;beta;&lt;/sub&gt;(&lt;b&gt;q&lt;/b&gt;),&lt;/center&gt;</p>
-<p>where <strong>G</strong> is the Green&#8217;s functions coefficients given by</p>
+(<A HREF = "#Campana">Campa&ntilde;&aacute;</A> , <A HREF = "#Kong">Kong</A>)
+<center><b>&Phi;</b><sub>k&alpha;,k'&beta;</sub>(<b>q</b>) =
+k<sub>B</sub>T
+<b>G</b><sup>-1</sup><sub>k&alpha;,k'&beta;</sub>(<b>q</b>),</center>
+</P>
+<P>where <B>G</B> is the Green's functions coefficients given by
+</P>
 <center><b>G</b><sub>k&alpha;,k'&beta;</sub>(<b>q</b>) =
-<<b>u</b><sub>k&alpha;</sub>(<b>q</b>)&#149;<b>u</b><sub>k'&beta;</sub><sup>*</sup>(<b>q</b>)>,</center><p>where &lt;...&gt; denotes the ensemble average, and
-&lt;center&gt;**u**&lt;sub&gt;k&amp;alpha;&lt;/sub&gt;(&lt;b&gt;q&lt;/b&gt;) = &amp;sum;&lt;sub&gt;l&lt;/sub&gt;
-&lt;b&gt;u&lt;/b&gt;&lt;sub&gt;lk&amp;alpha;&lt;/sub&gt; exp(i**qr**&lt;sub&gt;l&lt;/sub&gt;)&lt;/center&gt;</p>
-<p>is the &amp;alpha; component of the atomic displacement for the <em>k*th atom
-in the unit cell in reciprocal space at **q*</em>. In practice, the Green&#8217;s
+<<b>u</b><sub>k&alpha;</sub>(<b>q</b>)&#149;<b>u</b><sub>k'&beta;</sub><sup>*</sup>(<b>q</b>)>,</center>
+
+<P>where <...> denotes the ensemble average, and
+<center><B>u</B><sub>k&alpha;</sub>(<b>q</b>) = &sum;<sub>l</sub>
+<b>u</b><sub>lk&alpha;</sub> exp(i<B>qr</B><sub>l</sub>)</center>
+</P>
+<P>is the &alpha; component of the atomic displacement for the <I>k</I>th atom
+in the unit cell in reciprocal space at <B>q</B>. In practice, the Green's
 functions coefficients can also be measured according to the following
-formula,</p>
+formula,
+</P>
 <center><b>G</b><sub>k&alpha;,k'&beta;</sub>(<b>q</b>) =
 <<b>R</b><sub>k&alpha;</sub>(<b>q</b>)&#149;<b>R</b><sup>*</sup><sub>k'&beta;</sub>(<b>q</b>)>
 - <<b>R</b>><sub>k&alpha;</sub>(<b>q</b>)&#149;<<b>R</b>><sup>*</sup><sub>k'&beta;</sub>(<b>q</b>),
-</center><p>where <strong>R</strong> is the instantaneous positions of atoms, and &lt;<strong>R</strong>&gt; is the
+</center>
+
+<P>where <B>R</B> is the instantaneous positions of atoms, and <<B>R</B>> is the
 averaged atomic positions. It gives essentially the same results as
-the displacement method and is easier to implement in an MD code.</p>
-<p>Once the force constant matrix is known, the dynamical matrix <strong>D</strong> can
-then be obtained by</p>
-<center><b>D</b><sub>k&alpha;, k'&beta;</sub>(<b>q</b>) = (m<sub>k</sub>m<sub>k'</sub>)<sup>-1/2</sup> <b>&Phi;</b><sub>k&alpha;,k'&beta;</sub>(<b>q</b>)</center><p>whose eigenvalues are exactly the phonon frequencies at <strong>q</strong>.</p>
-<p>This fix uses positions of atoms in the specified group and calculates
+the displacement method and is easier to implement in an MD code.
+</P>
+<P>Once the force constant matrix is known, the dynamical matrix <B>D</B> can
+then be obtained by
+</P>
+<center><b>D</b><sub>k&alpha;, k'&beta;</sub>(<b>q</b>) = (m<sub>k</sub>m<sub>k'</sub>)<sup>-1/2</sup> <b>&Phi;</b><sub>k&alpha;,k'&beta;</sub>(<b>q</b>)</center>
+
+<P>whose eigenvalues are exactly the phonon frequencies at <B>q</B>.
+</P>
+<P>This fix uses positions of atoms in the specified group and calculates
 two-point correlations.  To achieve this. the positions of the atoms
-are examined every <em>Nevery</em> steps and are Fourier-transformed into
+are examined every <I>Nevery</I> steps and are Fourier-transformed into
 reciprocal space, where the averaging process and correlation
-computation is then done.  After every <em>Noutput</em> measurements, the
-matrix <strong>G**(**q</strong>) is calculated and inverted to obtain the elastic
+computation is then done.  After every <I>Noutput</I> measurements, the
+matrix <B>G</B>(<B>q</B>) is calculated and inverted to obtain the elastic
 stiffness coefficients.  The dynamical matrices are then constructed
-and written to <em>prefix</em>.bin.timestep files in binary format and to the
-file <em>prefix</em>.log for each wavevector <strong>q</strong>.</p>
-<p>A detailed description of this method can be found in
-(<a class="reference internal" href="#kong2011"><span>Kong2011</span></a>).</p>
-<p>The <em>sysdim</em> keyword is optional.  If specified with a value smaller
+and written to <I>prefix</I>.bin.timestep files in binary format and to the
+file <I>prefix</I>.log for each wavevector <B>q</B>.
+</P>
+<P>A detailed description of this method can be found in
+(<A HREF = "#Kong2011">Kong2011</A>).
+</P>
+<P>The <I>sysdim</I> keyword is optional.  If specified with a value smaller
 than the dimensionality of the LAMMPS simulation, its value is used
 for the dynamical matrix calculation.  For example, using LAMMPS ot
 model a 2D or 3D system, the phonon dispersion of a 1D atomic chain
-can be computed using <em>sysdim</em> = 1.</p>
-<p>The <em>nasr</em> keyword is optional.  An iterative procedure is employed to
-enforce the acoustic sum rule on &amp;Phi; at &amp;Gamma;, and the number
-provided by keyword <em>nasr</em> gives the total number of iterations. For a
-system whose unit cell has only one atom, <em>nasr</em> = 1 is sufficient;
-for other systems, <em>nasr</em> = 10 is typically sufficient.</p>
-<p>The <em>map_file</em> contains the mapping information between the lattice
+can be computed using <I>sysdim</I> = 1.
+</P>
+<P>The <I>nasr</I> keyword is optional.  An iterative procedure is employed to
+enforce the acoustic sum rule on &Phi; at &Gamma;, and the number
+provided by keyword <I>nasr</I> gives the total number of iterations. For a
+system whose unit cell has only one atom, <I>nasr</I> = 1 is sufficient;
+for other systems, <I>nasr</I> = 10 is typically sufficient.
+</P>
+<P>The <I>map_file</I> contains the mapping information between the lattice
 indices and the atom IDs, which tells the code which atom sits at
 which lattice point; the lattice indices start from 0. An auxiliary
-code, <a class="reference external" href="http://code.google.com/p/latgen">latgen</a>, can be employed to
-generate the compatible map file for various crystals.</p>
-<p>In case one simulates an aperiodic system, where the whole simulation box
-is treated as a unit cell, one can set <em>map_file</em> as <em>GAMMA</em>, so that the mapping
+code, <A HREF = "http://code.google.com/p/latgen">latgen</A>, can be employed to
+generate the compatible map file for various crystals.
+</P>
+<P>In case one simulates an aperiodic system, where the whole simulation box
+is treated as a unit cell, one can set <I>map_file</I> as <I>GAMMA</I>, so that the mapping
 info will be generated internally and a file is not needed. In this case, the
 dynamical matrix at only the gamma-point will/can be evaluated. Please keep in
 mind that fix-phonon is designed for cyrstals, it will be inefficient and
-even degrade the performance of lammps in case the unit cell is too large.</p>
-<p>The calculated dynamical matrix elements are written out in
-<a class="reference internal" href="units.html"><em>energy/distance^2/mass</em></a> units.  The coordinates for <em>q</em>
+even degrade the performance of lammps in case the unit cell is too large.
+</P>
+<P>The calculated dynamical matrix elements are written out in
+<A HREF = "units.html">energy/distance^2/mass</A> units.  The coordinates for <I>q</I>
 points in the log file is in the units of the basis vectors of the
-corresponding reciprocal lattice.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> option is supported by this
+corresponding reciprocal lattice.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>. 
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
 fix. You can use it to change the temperature compute from thermo_temp
-to the one that reflects the true temperature of atoms in the group.</p>
-<p>No global scalar or vector or per-atom quantities are stored by this
-fix for access by various <span class="xref std std-ref">output commands</span>.</p>
-<p>Instead, this fix outputs its initialization information (including
+to the one that reflects the true temperature of atoms in the group.
+</P>
+<P>No global scalar or vector or per-atom quantities are stored by this
+fix for access by various <A HREF = "Section_howto.html#4_15">output commands</A>.
+</P>
+<P>Instead, this fix outputs its initialization information (including
 mapping information) and the calculated dynamical matrices to the file
-<em>prefix</em>.log, with the specified <em>prefix</em>.  The dynamical matrices are
-also written to files <em>prefix</em>.bin.timestep in binary format.  These
+<I>prefix</I>.log, with the specified <I>prefix</I>.  The dynamical matrices are
+also written to files <I>prefix</I>.bin.timestep in binary format.  These
 can be read by the post-processing tool in tools/phonon to compute the
-phonon density of states and/or phonon dispersion curves.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords
-of the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
-<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix assumes a crystalline system with periodical lattice. The
+phonon density of states and/or phonon dispersion curves.
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords
+of the <A HREF = "run.html">run</A> command.
+</P>
+<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix assumes a crystalline system with periodical lattice. The
 temperature of the system should not exceed the melting temperature to
-keep the system in its solid state.</p>
-<p>This fix is part of the USER-PHONON package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>This fix requires LAMMPS be built with an FFT library.  See the
-<a class="reference internal" href="Section_start.html#start-2"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_msd.html"><em>compute msd</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are sysdim = the same dimemsion as specified by
-the <a class="reference external" href="dimension">dimension</a> command, and nasr = 20.</p>
-<hr class="docutils" />
-<p id="campana"><strong>(Campa&amp;ntilde;&amp;aacute;)</strong> C. Campa&amp;ntilde;&amp;aacute; and
-M. H. M&amp;uuml;ser, <em>Practical Green&#8217;s function approach to the
-simulation of elastic semi-infinite solids</em>, <a class="reference external" href="http://dx.doi.org/10.1103/PhysRevB.74.075420">Phys. Rev. B [74], 075420 (2006)</a></p>
-<p id="kong"><strong>(Kong)</strong> L.T. Kong, G. Bartels, C. Campa&amp;ntilde;&amp;aacute;,
-C. Denniston, and Martin H. M&amp;uuml;ser, <em>Implementation of Green&#8217;s
-function molecular dynamics: An extension to LAMMPS</em>, <a class="reference external" href="http://dx.doi.org/10.1016/j.cpc.2008.12.035">Computer Physics Communications [180](6):1004-1010 (2009).</a></p>
-<p>L.T. Kong, C. Denniston, and Martin H. M&amp;uuml;ser,
-<em>An improved version of the Green&#8217;s function molecular dynamics
-method</em>, <a class="reference external" href="http://dx.doi.org/10.1016/j.cpc.2010.10.006">Computer Physics Communications [182](2):540-541 (2011).</a></p>
-<p id="kong2011"><strong>(Kong2011)</strong> L.T. Kong, <em>Phonon dispersion measured directly from
-molecular dynamics simulations</em>, <a class="reference external" href="http://dx.doi.org/10.1016/j.cpc.2011.04.019">Computer Physics Communications [182](10):2201-2207, (2011).</a></p>
-</div>
-</div>
+keep the system in its solid state.
+</P>
+<P>This fix is part of the USER-PHONON package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>This fix requires LAMMPS be built with an FFT library.  See the
+<A HREF = "Section_start.html#start_2">Making LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_msd.html">compute msd</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are sysdim = the same dimemsion as specified by
+the <A HREF = "dimension">dimension</A> command, and nasr = 20.
+</P>
+<HR>
 
+<A NAME = "Campana"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Campa&ntilde;&aacute;)</B> C. Campa&ntilde;&aacute; and
+M. H. M&uuml;ser, <I>Practical Green's function approach to the
+simulation of elastic semi-infinite solids</I>, <A HREF = "http://dx.doi.org/10.1103/PhysRevB.74.075420">Phys. Rev. B [74],
+075420 (2006)</A>
+</P>
+<A NAME = "Kong"></A>
 
-  <hr/>
+<P><B>(Kong)</B> L.T. Kong, G. Bartels, C. Campa&ntilde;&aacute;,
+C. Denniston, and Martin H. M&uuml;ser, <I>Implementation of Green's
+function molecular dynamics: An extension to LAMMPS</I>, <A HREF = "http://dx.doi.org/10.1016/j.cpc.2008.12.035">Computer
+Physics Communications [180](6):1004-1010
+(2009).</A>
+</P>
+<P>L.T. Kong, C. Denniston, and Martin H. M&uuml;ser,
+<I>An improved version of the Green's function molecular dynamics
+method</I>, <A HREF = "http://dx.doi.org/10.1016/j.cpc.2010.10.006">Computer Physics Communications [182](2):540-541
+(2011).</A>
+</P>
+<A NAME = "Kong2011"></A>
 
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\ No newline at end of file
+<P><B>(Kong2011)</B> L.T. Kong, <I>Phonon dispersion measured directly from
+molecular dynamics simulations</I>, <A HREF = "http://dx.doi.org/10.1016/j.cpc.2011.04.019">Computer Physics Communications
+[182](10):2201-2207,
+(2011).</A>
+</P>
+</HTML>
diff --git a/doc/fix_pimd.html b/doc/fix_pimd.html
index fb32b38d13..44da3e9b4d 100644
--- a/doc/fix_pimd.html
+++ b/doc/fix_pimd.html
@@ -1,168 +1,54 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-pimd-command">
-<span id="index-0"></span><h1>fix pimd command<a class="headerlink" href="#fix-pimd-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID pimd keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>pimd = style name of this fix command</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>method</em> or <em>fmass</em> or <em>sp</em> or <em>temp</em> or <em>nhc</em></li>
-</ul>
-<pre class="literal-block">
-<em>method</em> value = <em>pimd</em> or <em>nmpimd</em> or <em>cmd</em>
-  <em>fmass</em> value = scaling factor on mass
-  <em>sp</em> value = scaling factor on Planck constant
-  <em>temp</em> value = temperature (temperarate units)
-  <em>nhc</em> value = Nc = number of chains in Nose-Hoover thermostat
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all pimd method nmpimd fmass 1.0 sp 2.0 temp 300.0 nhc 4
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command performs quantum molecular dynamics simulations based on
+
+
+<HR>
+
+<H3>fix pimd command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID pimd keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>pimd = style name of this fix command 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>method</I> or <I>fmass</I> or <I>sp</I> or <I>temp</I> or <I>nhc</I> 
+
+<PRE>  <I>method</I> value = <I>pimd</I> or <I>nmpimd</I> or <I>cmd</I>
+  <I>fmass</I> value = scaling factor on mass
+  <I>sp</I> value = scaling factor on Planck constant
+  <I>temp</I> value = temperature (temperarate units)
+  <I>nhc</I> value = Nc = number of chains in Nose-Hoover thermostat 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all pimd method nmpimd fmass 1.0 sp 2.0 temp 300.0 nhc 4 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This command performs quantum molecular dynamics simulations based on
 the Feynman path integral to include effects of tunneling and
 zero-point motion.  In this formalism, the isomorphism of a quantum
 partition function for the original system to a classical partition
 function for a ring-polymer system is exploited, to efficiently sample
-configurations from the canonical ensemble <a class="reference internal" href="#feynman"><span>(Feynman)</span></a>.
+configurations from the canonical ensemble <A HREF = "#Feynman">(Feynman)</A>.
 The classical partition function and its components are given
-by the following equations:</p>
-<img alt="_images/fix_pimd.jpg" class="align-center" src="_images/fix_pimd.jpg" />
-<p>The interested user is referred to any of the numerous references on
+by the following equations:
+</P>
+<CENTER><IMG SRC = "Eqs/fix_pimd.jpg">
+</CENTER>
+<P>The interested user is referred to any of the numerous references on
 this methodology, but briefly, each quantum particle in a path
 integral simulation is represented by a ring-polymer of P quasi-beads,
 labeled from 1 to P.  During the simulation, each quasi-bead interacts
@@ -171,176 +57,139 @@ index (the second term in the effective potential above).  The
 quasi-beads also interact with the two neighboring quasi-beads through
 the spring potential in imaginary-time space (first term in effective
 potential).  To sample the canonical ensemble, a Nose-Hoover massive
-chain thermostat is applied <a class="reference internal" href="run_style.html#tuckerman"><span>(Tuckerman)</span></a>.  With the
+chain thermostat is applied <A HREF = "#Tuckerman">(Tuckerman)</A>.  With the
 massive chain algorithm, a chain of NH thermostats is coupled to each
-degree of freedom for each quasi-bead.  The keyword <em>temp</em> sets the
-target temperature for the system and the keyword <em>nhc</em> sets the
-number <em>Nc</em> of thermostats in each chain.  For example, for a
+degree of freedom for each quasi-bead.  The keyword <I>temp</I> sets the
+target temperature for the system and the keyword <I>nhc</I> sets the
+number <I>Nc</I> of thermostats in each chain.  For example, for a
 simulation of N particles with P beads in each ring-polymer, the total
-number of NH thermostats would be 3 x N x P x Nc.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">This fix implements a complete velocity-verlet
+number of NH thermostats would be 3 x N x P x Nc.
+</P>
+<P>IMPORTANT NOTE: This fix implements a complete velocity-verlet
 integrator combined with NH massive chain thermostat, so no
-other time integration fix should be used.</p>
-</div>
-<p>The <em>method</em> keyword determines what style of PIMD is performed.  A
-value of <em>pimd</em> is standard PIMD.  A value of <em>nmpimd</em> is for
-normal-mode PIMD.  A value of <em>cmd</em> is for centroid molecular dynamics
-(CMD).  The difference between the styles is as follows.</p>
-<p>In standard PIMD, the value used for a bead&#8217;s fictitious mass is
+other time integration fix should be used.
+</P>
+<P>The <I>method</I> keyword determines what style of PIMD is performed.  A
+value of <I>pimd</I> is standard PIMD.  A value of <I>nmpimd</I> is for
+normal-mode PIMD.  A value of <I>cmd</I> is for centroid molecular dynamics
+(CMD).  The difference between the styles is as follows.
+</P>
+<P>In standard PIMD, the value used for a bead's fictitious mass is
 arbitrary.  A common choice is to use Mi = m/P, which results in the
 mass of the entire ring-polymer being equal to the real quantum
 particle.  But it can be difficult to efficiently integrate the
 equations of motion for the stiff harmonic interactions in the ring
-polymers.</p>
-<p>A useful way to resolve this issue is to integrate the equations of
+polymers.
+</P>
+<P>A useful way to resolve this issue is to integrate the equations of
 motion in a normal mode representation, using Normal Mode
-Path-Integral Molecular Dynamics (NMPIMD) <a class="reference internal" href="#cao1"><span>(Cao1)</span></a>.  In NMPIMD,
+Path-Integral Molecular Dynamics (NMPIMD) <A HREF = "#Cao1">(Cao1)</A>.  In NMPIMD,
 the NH chains are attached to each normal mode of the ring-polymer and
 the fictitious mass of each mode is chosen as Mk = the eigenvalue of
-the Kth normal mode for k &gt; 0. The k = 0 mode, referred to as the
+the Kth normal mode for k > 0. The k = 0 mode, referred to as the
 zero-frequency mode or centroid, corresponds to overall translation of
-the ring-polymer and is assigned the mass of the real particle.</p>
-<p>Motion of the centroid can be effectively uncoupled from the other
+the ring-polymer and is assigned the mass of the real particle.
+</P>
+<P>Motion of the centroid can be effectively uncoupled from the other
 normal modes by scaling the fictitious masses to achieve a partial
 adiabatic separation.  This is called a Centroid Molecular Dynamics
-(CMD) approximation <a class="reference internal" href="#cao2"><span>(Cao2)</span></a>.  The time-evolution (and resulting
+(CMD) approximation <A HREF = "#Cao2">(Cao2)</A>.  The time-evolution (and resulting
 dynamics) of the quantum particles can be used to obtain centroid time
 correlation functions, which can be further used to obtain the true
 quantum correlation function for the original system.  The CMD method
-also uses normal modes to evolve the system, except only the k &gt; 0
-modes are thermostatted, not the centroid degrees of freedom.</p>
-<p>The keyword <em>fmass</em> sets a further scaling factor for the fictitious
+also uses normal modes to evolve the system, except only the k > 0
+modes are thermostatted, not the centroid degrees of freedom.
+</P>
+<P>The keyword <I>fmass</I> sets a further scaling factor for the fictitious
 masses of beads, which can be used for the Partial Adiabatic CMD
-<a class="reference internal" href="#hone"><span>(Hone)</span></a>, or to be set as P, which results in the fictitious
-masses to be equal to the real particle masses.</p>
-<p>The keyword <em>sp</em> is a scaling factor on Planck&#8217;s constant, which can
+<A HREF = "#Hone">(Hone)</A>, or to be set as P, which results in the fictitious
+masses to be equal to the real particle masses. 
+</P>
+<P>The keyword <I>sp</I> is a scaling factor on Planck's constant, which can
 be useful for debugging or other purposes.  The default value of 1.0
-is appropriate for most situations.</p>
-<p>The PIMD algorithm in LAMMPS is implemented as a hyper-parallel scheme
-as described in <a class="reference internal" href="#calhoun"><span>(Calhoun)</span></a>.  In LAMMPS this is done by using
-<a class="reference internal" href="Section_howto.html#howto-5"><span>multi-replica feature</span></a> in LAMMPS, where
+is appropriate for most situations.
+</P>
+<P>The PIMD algorithm in LAMMPS is implemented as a hyper-parallel scheme
+as described in <A HREF = "#Calhoun">(Calhoun)</A>.  In LAMMPS this is done by using
+<A HREF = "Section_howto.html#howto_5">multi-replica feature</A> in LAMMPS, where
 each quasi-particle system is stored and simulated on a separate
 partition of processors.  The following diagram illustrates this
 approach.  The original system with 2 ring polymers is shown in red.
 Since each ring has 4 quasi-beads (imaginary time slices), there are 4
 replicas of the system, each running on one of the 4 partitions of
 processors.  Each replica (shown in green) owns one quasi-bead in each
-ring.</p>
-<img alt="_images/pimd.jpg" class="align-center" src="_images/pimd.jpg" />
-<p>To run a PIMD simulation with M quasi-beads in each ring polymer using
-N MPI tasks for each partition&#8217;s domain-decomposition, you would use P
-= MxN processors (cores) and run the simulation as follows:</p>
-<div class="highlight-python"><div class="highlight"><pre>mpirun -np P lmp_mpi -partition MxN -in script
-</pre></div>
-</div>
-<p>Note that in the LAMMPS input script for a multi-partition simulation,
-it is often very useful to define a <a class="reference internal" href="variable.html"><em>uloop-style variable</em></a> such as</p>
-<div class="highlight-python"><div class="highlight"><pre>variable ibead uloop M pad
-</pre></div>
-</div>
-<p>where M is the number of quasi-beads (partitions) used in the
+ring.
+</P>
+<CENTER><IMG SRC = "JPG/pimd.jpg">
+</CENTER>
+<P>To run a PIMD simulation with M quasi-beads in each ring polymer using
+N MPI tasks for each partition's domain-decomposition, you would use P
+= MxN processors (cores) and run the simulation as follows:
+</P>
+<PRE>mpirun -np P lmp_mpi -partition MxN -in script 
+</PRE>
+<P>Note that in the LAMMPS input script for a multi-partition simulation,
+it is often very useful to define a <A HREF = "variable.html">uloop-style
+variable</A> such as
+</P>
+<PRE>variable ibead uloop M pad 
+</PRE>
+<P>where M is the number of quasi-beads (partitions) used in the
 calculation.  The uloop variable can then be used to manage I/O
-related tasks for each of the partitions, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>dump dcd all dcd 10 system_${ibead}.dcd
+related tasks for each of the partitions, e.g.
+</P>
+<PRE>dump dcd all dcd 10 system_${ibead}.dcd
 restart 1000 system_${ibead}.restart1 system_${ibead}.restart2
-read_restart system_${ibead}.restart2
-</pre></div>
-</div>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the USER-MISC package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>A PIMD simulation can be initialized with a single data file read via
-the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command.  However, this means all
+read_restart system_${ibead}.restart2 
+</PRE>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the USER-MISC package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.  
+</P>
+<P>A PIMD simulation can be initialized with a single data file read via
+the <A HREF = "read_data.html">read_data</A> command.  However, this means all
 quasi-beads in a ring polymer will have identical positions and
 velocities, resulting in identical trajectories for all quasi-beads.
 To avoid this, users can simply initialize velocities with different
 random number seeds assigned to each partition, as defined by the
-uloop variable, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>velocity all create 300.0 1234${ibead} rot yes dist gaussian
-</pre></div>
-</div>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The keyword defaults are method = pimd, fmass = 1.0, sp = 1.0, temp = 300.0,
-and nhc = 2.</p>
-<hr class="docutils" />
-<p id="feynman"><strong>(Feynman)</strong> R. Feynman and A. Hibbs, Chapter 7, Quantum Mechanics and
-Path Integrals, McGraw-Hill, New York (1965).</p>
-<p id="tuckerman"><strong>(Tuckerman)</strong> M. Tuckerman and B. Berne, J Chem Phys, 99, 2796 (1993).</p>
-<p id="cao1"><strong>(Cao1)</strong> J. Cao and B. Berne, J Chem Phys, 99, 2902 (1993).</p>
-<p id="cao2"><strong>(Cao2)</strong> J. Cao and G. Voth, J Chem Phys, 100, 5093 (1994).</p>
-<p id="hone"><strong>(Hone)</strong> T. Hone, P. Rossky, G. Voth, J Chem Phys, 124,
-154103 (2006).</p>
-<p id="calhoun"><strong>(Calhoun)</strong> A. Calhoun, M. Pavese, G. Voth, Chem Phys Letters, 262,
-415 (1996).</p>
-</div>
-</div>
+uloop variable, e.g.
+</P>
+<PRE>velocity all create 300.0 1234${ibead} rot yes dist gaussian 
+</PRE>
+<P><B>Default:</B>
+</P>
+<P>The keyword defaults are method = pimd, fmass = 1.0, sp = 1.0, temp = 300.0,
+and nhc = 2.
+</P>
+<HR>
 
+<A NAME = "Feynman"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Feynman)</B> R. Feynman and A. Hibbs, Chapter 7, Quantum Mechanics and
+Path Integrals, McGraw-Hill, New York (1965).
+</P>
+<A NAME = "Tuckerman"></A>
 
-  <hr/>
+<P><B>(Tuckerman)</B> M. Tuckerman and B. Berne, J Chem Phys, 99, 2796 (1993).
+</P>
+<A NAME = "Cao1"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+<P><B>(Cao1)</B> J. Cao and B. Berne, J Chem Phys, 99, 2902 (1993).
+</P>
+<A NAME = "Cao2"></A>
 
-</footer>
+<P><B>(Cao2)</B> J. Cao and G. Voth, J Chem Phys, 100, 5093 (1994).
+</P>
+<A NAME = "Hone"></A>
 
-        </div>
-      </div>
+<P><B>(Hone)</B> T. Hone, P. Rossky, G. Voth, J Chem Phys, 124,
+154103 (2006).
+</P>
+<A NAME = "Calhoun"></A>
 
-    </section>
-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
-      <script type="text/javascript" src="_static/doctools.js"></script>
-      <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/jquery-1.11.0.min.js"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
-
-  
-
-  
-  
-    <script type="text/javascript" src="_static/js/theme.js"></script>
-  
-
-  
-  
-  <script type="text/javascript">
-      jQuery(function () {
-          SphinxRtdTheme.StickyNav.enable();
-      });
-  </script>
-   
-
-</body>
-</html>
\ No newline at end of file
+<P><B>(Calhoun)</B> A. Calhoun, M. Pavese, G. Voth, Chem Phys Letters, 262,
+415 (1996).
+</P>
+</HTML>
diff --git a/doc/fix_planeforce.html b/doc/fix_planeforce.html
index 2698acf624..2ef66d5a03 100644
--- a/doc/fix_planeforce.html
+++ b/doc/fix_planeforce.html
@@ -1,238 +1,56 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-            
-  <div class="section" id="fix-planeforce-command">
-<span id="index-0"></span><h1>fix planeforce command<a class="headerlink" href="#fix-planeforce-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID planeforce x y z
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>planeforce = style name of this fix command</li>
-<li>x y z = 3-vector that is normal to the plane</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix hold boundary planeforce 1.0 0.0 0.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Adjust the forces on each atom in the group so that only the
+
+
+<HR>
+
+<H3>fix planeforce command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID planeforce x y z 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>planeforce = style name of this fix command
+<LI>x y z = 3-vector that is normal to the plane 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix hold boundary planeforce 1.0 0.0 0.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Adjust the forces on each atom in the group so that only the
 components of force in the plane specified by the normal vector
 (x,y,z) remain.  This is done by subtracting out the component of
-force perpendicular to the plane.</p>
-<p>If the initial velocity of the atom is 0.0 (or in the plane), then it
-should continue to move in the plane thereafter.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+force perpendicular to the plane.
+</P>
+<P>If the initial velocity of the atom is 0.0 (or in the plane), then it
+should continue to move in the plane thereafter.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
-<p>The forces due to this fix are imposed during an energy minimization,
-invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_lineforce.html"><em>fix lineforce</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
-</footer>
-
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
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-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
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\ No newline at end of file
+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+</P>
+<P>The forces due to this fix are imposed during an energy minimization,
+invoked by the <A HREF = "minimize.html">minimize</A> command.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_lineforce.html">fix lineforce</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_poems.html b/doc/fix_poems.html
index ce79591184..0bc381f4e6 100644
--- a/doc/fix_poems.html
+++ b/doc/fix_poems.html
@@ -1,300 +1,146 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
-
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-      &nbsp;
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-
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-      </nav>
 
 
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-          <div role="navigation" aria-label="breadcrumbs navigation">
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-          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
-           <div itemprop="articleBody">
-            
-  <div class="section" id="fix-poems">
-<h1>fix poems<a class="headerlink" href="#fix-poems" title="Permalink to this headline">¶</a></h1>
-<p>Syntax:</p>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID poems keyword values
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>poems = style name of this fix command</li>
-<li>keyword = <em>group</em> or <em>file</em> or <em>molecule</em></li>
-</ul>
-<pre class="literal-block">
-<em>group</em> values = list of group IDs
-  <em>molecule</em> values = none
-  <em>file</em> values = filename
-</pre>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 3 fluid poems group clump1 clump2 clump3
-fix 3 fluid poems file cluster.list
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Treats one or more sets of atoms as coupled rigid bodies.  This means
+
+
+<HR>
+
+<H3>fix poems 
+</H3>
+<P>Syntax:
+</P>
+<PRE>fix ID group-ID poems keyword values 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>poems = style name of this fix command 
+
+<LI>keyword = <I>group</I> or <I>file</I> or <I>molecule</I> 
+
+<PRE>  <I>group</I> values = list of group IDs
+  <I>molecule</I> values = none
+  <I>file</I> values = filename 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 3 fluid poems group clump1 clump2 clump3
+fix 3 fluid poems file cluster.list 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Treats one or more sets of atoms as coupled rigid bodies.  This means
 that each timestep the total force and torque on each rigid body is
 computed and the coordinates and velocities of the atoms are updated
 so that the collection of bodies move as a coupled set.  This can be
 useful for treating a large biomolecule as a collection of connected,
-coarse-grained particles.</p>
-<p>The coupling, associated motion constraints, and time integration is
-performed by the software package <a class="reference external" href="http://www.rpi.edu/~anderk5/lab">Parallelizable Open source Efficient Multibody Software (POEMS)</a> which computes the
+coarse-grained particles.
+</P>
+<P>The coupling, associated motion constraints, and time integration is
+performed by the software package <A HREF = "http://www.rpi.edu/~anderk5/lab">Parallelizable Open source
+Efficient Multibody Software (POEMS)</A> which computes the
 constrained rigid-body motion of articulated (jointed) multibody
-systems <a class="reference internal" href="#anderson"><span>(Anderson)</span></a>.  POEMS was written and is distributed
+systems <A HREF = "#Anderson">(Anderson)</A>.  POEMS was written and is distributed
 by Prof Kurt Anderson, his graduate student Rudranarayan Mukherjee,
 and other members of his group at Rensselaer Polytechnic Institute
 (RPI).  Rudranarayan developed the LAMMPS/POEMS interface.  For
 copyright information on POEMS and other details, please refer to the
-documents in the poems directory distributed with LAMMPS.</p>
-<p>This fix updates the positions and velocities of the rigid atoms with
+documents in the poems directory distributed with LAMMPS.
+</P>
+
+
+<P>This fix updates the positions and velocities of the rigid atoms with
 a constant-energy time integration, so you should not update the same
-atoms via other fixes (e.g. nve, nvt, npt, temp/rescale, langevin).</p>
-<p>Each body must have a non-degenerate inertia tensor, which means if
+atoms via other fixes (e.g. nve, nvt, npt, temp/rescale, langevin).
+</P>
+<P>Each body must have a non-degenerate inertia tensor, which means if
 must contain at least 3 non-collinear atoms.  Which atoms are in which
-bodies can be defined via several options.</p>
-<p>For option <em>group</em>, each of the listed groups is treated as a rigid
+bodies can be defined via several options.
+</P>
+<P>For option <I>group</I>, each of the listed groups is treated as a rigid
 body.  Note that only atoms that are also in the fix group are
-included in each rigid body.</p>
-<p>For option <em>molecule</em>, each set of atoms in the group with a different
-molecule ID is treated as a rigid body.</p>
-<p>For option <em>file</em>, sets of atoms are read from the specified file and
+included in each rigid body.
+</P>
+<P>For option <I>molecule</I>, each set of atoms in the group with a different
+molecule ID is treated as a rigid body.
+</P>
+<P>For option <I>file</I>, sets of atoms are read from the specified file and
 each set is treated as a rigid body.  Each line of the file specifies
-a rigid body in the following format:</p>
-<p>ID type atom1-ID atom2-ID atom3-ID ...</p>
-<p>ID as an integer from 1 to M (the number of rigid bodies).  Type is
+a rigid body in the following format:
+</P>
+<P>ID type atom1-ID atom2-ID atom3-ID ...
+</P>
+<P>ID as an integer from 1 to M (the number of rigid bodies).  Type is
 any integer; it is not used by the fix poems command.  The remaining
 arguments are IDs of atoms in the rigid body, each typically from 1 to
 N (the number of atoms in the system).  Only atoms that are also in
 the fix group are included in each rigid body.  Blank lines and lines
-that begin with &#8216;#&#8217; are skipped.</p>
-<p>A connection between a pair of rigid bodies is inferred if one atom is
+that begin with '#' are skipped.
+</P>
+<P>A connection between a pair of rigid bodies is inferred if one atom is
 common to both bodies.  The POEMS solver treats that atom as a
 spherical joint with 3 degrees of freedom.  Currently, a collection of
 bodies can only be connected by joints as a linear chain.  The entire
 collection of rigid bodies can represent one or more chains.  Other
 connection topologies (tree, ring) are not allowed, but will be added
 later.  Note that if no joints exist, it is more efficient to use the
-<a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> command to simulate the system.</p>
-<p>When the poems fix is defined, it will print out statistics on the
+<A HREF = "fix_rigid.html">fix rigid</A> command to simulate the system.
+</P>
+<P>When the poems fix is defined, it will print out statistics on the
 total # of clusters, bodies, joints, atoms involved.  A cluster in
-this context means a set of rigid bodies connected by joints.</p>
-<p>For computational efficiency, you should turn off pairwise and bond
+this context means a set of rigid bodies connected by joints.
+</P>
+<P>For computational efficiency, you should turn off pairwise and bond
 interactions within each rigid body, as they no longer contribute to
-the motion.  The &#8220;neigh_modify exclude&#8221; and &#8220;delete_bonds&#8221; commands
-can be used to do this if each rigid body is a group.</p>
-<p>For computational efficiency, you should only define one fix poems
+the motion.  The "neigh_modify exclude" and "delete_bonds" commands
+can be used to do this if each rigid body is a group.
+</P>
+<P>For computational efficiency, you should only define one fix poems
 which includes all the desired rigid bodies.  LAMMPS will allow
-multiple poems fixes to be defined, but it is more expensive.</p>
-<p>The degrees-of-freedom removed by coupled rigid bodies are accounted
+multiple poems fixes to be defined, but it is more expensive.
+</P>
+<P>The degrees-of-freedom removed by coupled rigid bodies are accounted
 for in temperature and pressure computations.  Similarly, the rigid
 body contribution to the pressure virial is also accounted for.  The
 latter is only correct if forces within the bodies have been turned
-off, and there is only a single fix poems defined.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+off, and there is only a single fix poems defined.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
-This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the POEMS package.  It is only enabled if LAMMPS
+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the POEMS package.  It is only enabled if LAMMPS
 was built with that package, which also requires the POEMS library be
-built and linked with LAMMPS.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a>,
-<a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a> exclude</p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="anderson"><strong>(Anderson)</strong> Anderson, Mukherjee, Critchley, Ziegler, and Lipton
-&#8220;POEMS: Parallelizable Open-source Efficient Multibody Software &#8221;,
-Engineering With Computers (2006). (<a class="reference external" href="http://dx.doi.org/10.1007/s00366-006-0026-x">link to paper</a>)</p>
-</div>
-</div>
+built and linked with LAMMPS.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_rigid.html">fix rigid</A>, <A HREF = "delete_bonds.html">delete_bonds</A>,
+<A HREF = "neigh_modify.html">neigh_modify</A> exclude
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Anderson"></A>
 
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+<P><B>(Anderson)</B> Anderson, Mukherjee, Critchley, Ziegler, and Lipton
+"POEMS: Parallelizable Open-source Efficient Multibody Software ",
+Engineering With Computers (2006). (<A HREF = "http://dx.doi.org/10.1007/s00366-006-0026-x">link to
+paper</A>)
+</P>
+</HTML>
diff --git a/doc/fix_pour.html b/doc/fix_pour.html
index 256b7043ea..7ce96622df 100644
--- a/doc/fix_pour.html
+++ b/doc/fix_pour.html
@@ -1,396 +1,242 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="fix-pour-command">
-<span id="index-0"></span><h1>fix pour command<a class="headerlink" href="#fix-pour-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID pour N type seed keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>pour = style name of this fix command</li>
-<li>N = # of atoms to insert</li>
-<li>type = atom type to assign to inserted atoms (offset for molecule insertion)</li>
-<li>seed = random # seed (positive integer)</li>
-<li>one or more keyword/value pairs may be appended to args</li>
-<li>keyword = <em>region</em> or <em>diam</em> or <em>dens</em> or <em>vol</em> or <em>rate</em> or <em>vel</em> or <em>mol</em> or <em>rigid</em> or <em>shake</em></li>
-</ul>
-<pre class="literal-block">
-<em>region</em> value = region-ID
+
+
+<HR>
+
+<H3>fix pour command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID pour N type seed keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>pour = style name of this fix command 
+
+<LI>N = # of atoms to insert 
+
+<LI>type = atom type to assign to inserted atoms (offset for molecule insertion) 
+
+<LI>seed = random # seed (positive integer) 
+
+<LI>one or more keyword/value pairs may be appended to args 
+
+<LI>keyword = <I>region</I> or <I>diam</I> or <I>dens</I> or <I>vol</I> or <I>rate</I> or <I>vel</I> or <I>mol</I> or <I>rigid</I> or <I>shake</I> 
+
+<PRE>  <I>region</I> value = region-ID
     region-ID = ID of region to use as insertion volume
-  <em>diam</em> values = dstyle args
-    dstyle = <em>one</em> or <em>range</em> or <em>poly</em>
-      <em>one</em> args = D
+  <I>diam</I> values = dstyle args
+    dstyle = <I>one</I> or <I>range</I> or <I>poly</I>
+      <I>one</I> args = D
         D = single diameter for inserted particles (distance units)
-      <em>range</em> args = Dlo Dhi
+      <I>range</I> args = Dlo Dhi
         Dlo,Dhi = range of diameters for inserted particles (distance units)
-      <em>poly</em> args = Npoly D1 P1 D2 P2 ...
+      <I>poly</I> args = Npoly D1 P1 D2 P2 ...
         Npoly = # of (D,P) pairs
         D1,D2,... = diameter for subset of inserted particles (distance units)
         P1,P2,... = percentage of inserted particles with this diameter (0-1)
-  <em>vol</em> values = fraction Nattempt
+  <I>vol</I> values = fraction Nattempt
     fraction = desired volume fraction for filling insertion volume
     Nattempt = max # of insertion attempts per atom
-  <em>rate</em> value = V
+  <I>rate</I> value = V
     V = z velocity (3d) or y velocity (2d) at which
         insertion volume moves (velocity units)
-  <em>vel</em> values (3d) = vxlo vxhi vylo vyhi vz
-  <em>vel</em> values (2d) = vxlo vxhi vy
+  <I>vel</I> values (3d) = vxlo vxhi vylo vyhi vz
+  <I>vel</I> values (2d) = vxlo vxhi vy
     vxlo,vxhi = range of x velocities for inserted particles (velocity units)
     vylo,vyhi = range of y velocities for inserted particles (velocity units)
     vz = z velocity (3d) assigned to inserted particles (velocity units)
     vy = y velocity (2d) assigned to inserted particles (velocity units)
-  <em>mol</em> value = template-ID
-    template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><em>molecule</em></a> command
-  <em>molfrac</em> values = f1 f2 ... fN
+  <I>mol</I> value = template-ID
+    template-ID = ID of molecule template specified in a separate <A HREF = "molecule.html">molecule</A> command
+  <I>molfrac</I> values = f1 f2 ... fN
     f1 to fN = relative probability of creating each of N molecules in template-ID
-  <em>rigid</em> value = fix-ID
-    fix-ID = ID of <a class="reference internal" href="fix_rigid.html"><em>fix rigid/small</em></a> command
-  <em>shake</em> value = fix-ID
-    fix-ID = ID of <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 3 all pour 1000 2 29494 region myblock
-fix 2 all pour 10000 1 19985583 region disk vol 0.33 100 rate 1.0 diam range 0.9 1.1
+  <I>rigid</I> value = fix-ID
+    fix-ID = ID of <A HREF = "fix_rigid.html">fix rigid/small</A> command
+  <I>shake</I> value = fix-ID
+    fix-ID = ID of <A HREF = "fix_shake.html">fix shake</A> command 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 3 all pour 1000 2 29494 region myblock
+fix 2 all pour 10000 1 19985583 region disk vol 0.33 100 rate 1.0 diam range 0.9 1.1 
 fix 2 all pour 10000 1 19985583 region disk diam poly 2 0.7 0.4 1.5 0.6
-fix ins all pour 500 1 4767548 vol 0.8 10 region slab mol object rigid myRigid
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Insert finite-size particles or molecules into the simulation box
+fix ins all pour 500 1 4767548 vol 0.8 10 region slab mol object rigid myRigid 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Insert finite-size particles or molecules into the simulation box
 every few timesteps within a specified region until N particles or
 molecules have been inserted.  This is typically used to model the
 pouring of granular particles into a container under the influence of
 gravity.  For the remainder of this doc page, a single inserted atom
-or molecule is referred to as a &#8220;particle&#8221;.</p>
-<p>If inserted particles are individual atoms, they are assigned the
+or molecule is referred to as a "particle".
+</P>
+<P>If inserted particles are individual atoms, they are assigned the
 specified atom type.  If they are molecules, the type of each atom in
 the inserted molecule is specified in the file read by the
-<a class="reference internal" href="molecule.html"><em>molecule</em></a> command, and those values are added to the
+<A HREF = "molecule.html">molecule</A> command, and those values are added to the
 specified atom type.  E.g. if the file specifies atom types 1,2,3, and
 those are the atom types you want for inserted molecules, then specify
-<em>type</em> = 0.  If you specify <em>type</em> = 2, the in the inserted molecule
-will have atom types 3,4,5.</p>
-<p>All atoms in the inserted particle are assigned to two groups: the
-default group &#8220;all&#8221; and the group specified in the fix pour command
-(which can also be &#8220;all&#8221;).</p>
-<p>This command must use the <em>region</em> keyword to define an insertion
+<I>type</I> = 0.  If you specify <I>type</I> = 2, the in the inserted molecule
+will have atom types 3,4,5.
+</P>
+<P>All atoms in the inserted particle are assigned to two groups: the
+default group "all" and the group specified in the fix pour command
+(which can also be "all").
+</P>
+<P>This command must use the <I>region</I> keyword to define an insertion
 volume.  The specified region must have been previously defined with a
-<a class="reference internal" href="region.html"><em>region</em></a> command.  It must be of type <em>block</em> or a z-axis
-<em>cylinder</em> and must be defined with side = <em>in</em>.  The cylinder style
-of region can only be used with 3d simulations.</p>
-<p>Individual atoms are inserted, unless the <em>mol</em> keyword is used.  It
-specifies a <em>template-ID</em> previously defined using the
-<a class="reference internal" href="molecule.html"><em>molecule</em></a> command, which reads a file that defines the
+<A HREF = "region.html">region</A> command.  It must be of type <I>block</I> or a z-axis
+<I>cylinder</I> and must be defined with side = <I>in</I>.  The cylinder style
+of region can only be used with 3d simulations.
+</P>
+<P>Individual atoms are inserted, unless the <I>mol</I> keyword is used.  It
+specifies a <I>template-ID</I> previously defined using the
+<A HREF = "molecule.html">molecule</A> command, which reads a file that defines the
 molecule.  The coordinates, atom types, center-of-mass, moments of
 inertia, etc, as well as any bond/angle/etc and special neighbor
 information for the molecule can be specified in the molecule file.
-See the <a class="reference internal" href="molecule.html"><em>molecule</em></a> command for details.  The only
+See the <A HREF = "molecule.html">molecule</A> command for details.  The only
 settings required to be in this file are the coordinates and types of
-atoms in the molecule.</p>
-<p>If the molecule template contains more than one molecule, the relative
+atoms in the molecule.
+</P>
+<P>If the molecule template contains more than one molecule, the relative
 probability of depositing each molecule can be specified by the
-<em>molfrac</em> keyword.  N relative probablities, each from 0.0 to 1.0, are
+<I>molfrac</I> keyword.  N relative probablities, each from 0.0 to 1.0, are
 specified, where N is the number of molecules in the template.  Each
 time a molecule is inserted, a random number is used to sample from
-the list of relative probabilities.  The N values must sum to 1.0.</p>
-<p>If you wish to insert molecules via the <em>mol</em> keyword, that will be
-treated as rigid bodies, use the <em>rigid</em> keyword, specifying as its
-value the ID of a separate <code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">rigid/small</span></code>
-command which also appears in your input script.</p>
-<p>If you wish to insert molecules via the <em>mol</em> keyword, that will have
-their bonds or angles constrained via SHAKE, use the <em>shake</em> keyword,
-specifying as its value the ID of a separate <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command which also appears in your input script.</p>
-<p>Each timestep particles are inserted, they are placed randomly inside
+the list of relative probabilities.  The N values must sum to 1.0.
+</P>
+<P>If you wish to insert molecules via the <I>mol</I> keyword, that will be
+treated as rigid bodies, use the <I>rigid</I> keyword, specifying as its
+value the ID of a separate <A HREF = "fix_rigid_small.html">fix rigid/small</A>
+command which also appears in your input script.
+</P>
+<P>If you wish to insert molecules via the <I>mol</I> keyword, that will have
+their bonds or angles constrained via SHAKE, use the <I>shake</I> keyword,
+specifying as its value the ID of a separate <A HREF = "fix_shake.html">fix
+shake</A> command which also appears in your input script.
+</P>
+<P>Each timestep particles are inserted, they are placed randomly inside
 the insertion volume so as to mimic a stream of poured particles.  If
 they are molecules they are also oriented randomly.  Each atom in the
 particle is tested for overlaps with existing particles, including
 effects due to periodic boundary conditions if applicable.  If an
 overlap is detected, another random insertion attempt is made; see the
-<em>vol</em> keyword discussion below.  The larger the volume of the
+<I>vol</I> keyword discussion below.  The larger the volume of the
 insertion region, the more particles that can be inserted at any one
 timestep.  Particles are inserted again after enough time has elapsed
 that the previously inserted particles fall out of the insertion
 volume under the influence of gravity.  Insertions continue every so
-many timesteps until the desired # of particles has been inserted.</p>
-<p>All other keywords are optional with defaults as shown below.</p>
-<p>The <em>diam</em> option is only used when inserting atoms and specifes the
-diameters of inserted particles.  There are 3 styles: <em>one</em>, <em>range</em>,
-or <em>poly</em>.  For <em>one</em>, all particles will have diameter <em>D</em>.  For
-<em>range</em>, the diameter of each particle will be chosen randomly and
-uniformly between the specified <em>Dlo</em> and <em>Dhi</em> bounds.  For <em>poly</em>, a
-series of <em>Npoly</em> diameters is specified.  For each diameter a
-percentage value from 0.0 to 1.0 is also specified.  The <em>Npoly</em>
-percentages must sum to 1.0.  For the example shown above with &#8220;diam 2
-0.7 0.4 1.5 0.6&#8221;, all inserted particles will have a diameter of 0.7
-or 1.5.  40% of the particles will be small; 60% will be large.</p>
-<p>Note that for molecule insertion, the diameters of individual atoms in
+many timesteps until the desired # of particles has been inserted.
+</P>
+<P>All other keywords are optional with defaults as shown below.
+</P>
+<P>The <I>diam</I> option is only used when inserting atoms and specifes the
+diameters of inserted particles.  There are 3 styles: <I>one</I>, <I>range</I>,
+or <I>poly</I>.  For <I>one</I>, all particles will have diameter <I>D</I>.  For
+<I>range</I>, the diameter of each particle will be chosen randomly and
+uniformly between the specified <I>Dlo</I> and <I>Dhi</I> bounds.  For <I>poly</I>, a
+series of <I>Npoly</I> diameters is specified.  For each diameter a
+percentage value from 0.0 to 1.0 is also specified.  The <I>Npoly</I>
+percentages must sum to 1.0.  For the example shown above with "diam 2
+0.7 0.4 1.5 0.6", all inserted particles will have a diameter of 0.7
+or 1.5.  40% of the particles will be small; 60% will be large.
+</P>
+<P>Note that for molecule insertion, the diameters of individual atoms in
 the molecule can be specified in the file read by the
-<a class="reference internal" href="molecule.html"><em>molecule</em></a> command.  If not specified, the diameter of
-each atom in the molecule has a default diameter of 1.0.</p>
-<p>The <em>dens</em> and <em>vel</em> options enable inserted particles to have a range
+<A HREF = "molecule.html">molecule</A> command.  If not specified, the diameter of
+each atom in the molecule has a default diameter of 1.0.
+</P>
+<P>The <I>dens</I> and <I>vel</I> options enable inserted particles to have a range
 of densities or xy velocities.  The specific values for a particular
 inserted particle will be chosen randomly and uniformly between the
-specified bounds.  The <em>vz</em> or <em>vy</em> value for option <em>vel</em> assigns a
-z-velocity (3d) or y-velocity (2d) to each inserted particle.</p>
-<p>The <em>vol</em> option specifies what volume fraction of the insertion
+specified bounds.  The <I>vz</I> or <I>vy</I> value for option <I>vel</I> assigns a
+z-velocity (3d) or y-velocity (2d) to each inserted particle.
+</P>
+<P>The <I>vol</I> option specifies what volume fraction of the insertion
 volume will be filled with particles.  For particles with a size
-specified by the <em>diam range</em> keyword, they are assumed to all be of
-maximum diamter <em>Dhi</em> for purposes of computing their contribution to
-the volume fraction.</p>
-<p>The higher the volume fraction value, the more particles are inserted
+specified by the <I>diam range</I> keyword, they are assumed to all be of
+maximum diamter <I>Dhi</I> for purposes of computing their contribution to
+the volume fraction.
+</P>
+<P>The higher the volume fraction value, the more particles are inserted
 each timestep.  Since inserted particles cannot overlap, the maximum
 volume fraction should be no higher than about 0.6.  Each timestep
 particles are inserted, LAMMPS will make up to a total of M tries to
 insert the new particles without overlaps, where M = # of inserted
 particles * Nattempt.  If LAMMPS is unsuccessful at completing all
-insertions, it prints a warning.</p>
-<p>The <em>rate</em> option moves the insertion volume in the z direction (3d)
+insertions, it prints a warning.
+</P>
+<P>The <I>rate</I> option moves the insertion volume in the z direction (3d)
 or y direction (2d).  This enables pouring particles from a
-successively higher height over time.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you are monitoring the temperature of a system
+successively higher height over time.
+</P>
+<P>IMPORTANT NOTE: If you are monitoring the temperature of a system
 where the particle count is changing due to adding particles, you
-typically should use the <a class="reference internal" href="compute_modify.html"><em>compute_modify dynamic yes</em></a> command for the temperature compute you are
-using.</p>
-</div>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  This means you must be careful when restarting a
+typically should use the <A HREF = "compute_modify.html">compute_modify dynamic
+yes</A> command for the temperature compute you are
+using.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  This means you must be careful when restarting a
 pouring simulation, when the restart file was written in the middle of
 the pouring operation.  Specifically, you should use a new fix pour
 command in the input script for the restarted simulation that
 continues the operation.  You will need to adjust the arguments of the
-original fix pour command to do this.</p>
-<p>Also note that because the state of the random number generator is not
-saved in restart files, you cannot do &#8220;exact&#8221; restarts with this fix,
+original fix pour command to do this.
+</P>
+<P>Also note that because the state of the random number generator is not
+saved in restart files, you cannot do "exact" restarts with this fix,
 where the simulation continues on the same as if no restart had taken
 place.  However, in a statistical sense, a restarted simulation should
 produce the same behavior if you adjust the fix pour parameters
-appropriately.</p>
-<p>None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options are relevant to this
+appropriately.
+</P>
+<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
 fix.  No global or per-atom quantities are stored by this fix for
-access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No
-parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the GRANULAR package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>For 3d simulations, a gravity fix in the -z direction must be defined
+access by various <A HREF = "Section_howto.html#howto_15">output commands</A>.  No
+parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the GRANULAR package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>For 3d simulations, a gravity fix in the -z direction must be defined
 for use in conjunction with this fix.  For 2d simulations, gravity
-must be defined in the -y direction.</p>
-<p>The specified insertion region cannot be a &#8220;dynamic&#8221; region, as
-defined by the <a class="reference internal" href="region.html"><em>region</em></a> command.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_deposit.html"><em>fix_deposit</em></a>, <a class="reference internal" href="fix_gravity.html"><em>fix_gravity</em></a>,
-<a class="reference internal" href="region.html"><em>region</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>Insertions are performed for individual particles, i.e. no <em>mol</em>
-setting is defined.  If the <em>mol</em> keyword is used, the default for
-<em>molfrac</em> is an equal probabilities for all molecules in the template.
+must be defined in the -y direction.
+</P>
+<P>The specified insertion region cannot be a "dynamic" region, as
+defined by the <A HREF = "region.html">region</A> command.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_deposit.html">fix_deposit</A>, <A HREF = "fix_gravity.html">fix_gravity</A>,
+<A HREF = "region.html">region</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>Insertions are performed for individual particles, i.e. no <I>mol</I>
+setting is defined.  If the <I>mol</I> keyword is used, the default for
+<I>molfrac</I> is an equal probabilities for all molecules in the template.
 Additional option defaults are diam = one 1.0, dens = 1.0 1.0, vol =
-0.25 50, rate = 0.0, vel = 0.0 0.0 0.0 0.0 0.0.</p>
-</div>
-</div>
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+0.25 50, rate = 0.0, vel = 0.0 0.0 0.0 0.0 0.0.
+</P>
+</HTML>
diff --git a/doc/fix_press_berendsen.html b/doc/fix_press_berendsen.html
index a6ea0f977f..673c1b3436 100644
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+++ b/doc/fix_press_berendsen.html
@@ -1,384 +1,227 @@
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-  <div class="section" id="fix-press-berendsen-command">
-<span id="index-0"></span><h1>fix press/berendsen command<a class="headerlink" href="#fix-press-berendsen-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID press/berendsen keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>press/berendsen = style name of this fix command</li>
-</ul>
-<pre class="literal-block">
-one or more keyword value pairs may be appended
-keyword = <em>iso</em> or <em>aniso</em> or <em>x</em> or <em>y</em> or <em>z</em> or <em>couple</em> or <em>dilate</em> or <em>modulus</em>
-  <em>iso</em> or <em>aniso</em> values = Pstart Pstop Pdamp
+
+
+<HR>
+
+<H3>fix press/berendsen command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID press/berendsen keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>press/berendsen = style name of this fix command 
+
+<PRE>one or more keyword value pairs may be appended
+keyword = <I>iso</I> or <I>aniso</I> or <I>x</I> or <I>y</I> or <I>z</I> or <I>couple</I> or <I>dilate</I> or <I>modulus</I>
+  <I>iso</I> or <I>aniso</I> values = Pstart Pstop Pdamp
     Pstart,Pstop = scalar external pressure at start/end of run (pressure units)
     Pdamp = pressure damping parameter (time units)
-  <em>x</em> or <em>y</em> or <em>z</em> values = Pstart Pstop Pdamp
+  <I>x</I> or <I>y</I> or <I>z</I> values = Pstart Pstop Pdamp
     Pstart,Pstop = external stress tensor component at start/end of run (pressure units)
     Pdamp = stress damping parameter (time units)
-  <em>couple</em> = <em>none</em> or <em>xyz</em> or <em>xy</em> or <em>yz</em> or <em>xz</em>
-  <em>modulus</em> value = bulk modulus of system (pressure units)
-  <em>dilate</em> value = <em>all</em> or <em>partial</em>
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all press/berendsen iso 0.0 0.0 1000.0
-fix 2 all press/berendsen aniso 0.0 0.0 1000.0 dilate partial
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Reset the pressure of the system by using a Berendsen barostat
-<a class="reference internal" href="fix_temp_berendsen.html#berendsen"><span>(Berendsen)</span></a>, which rescales the system volume and
+  <I>couple</I> = <I>none</I> or <I>xyz</I> or <I>xy</I> or <I>yz</I> or <I>xz</I>
+  <I>modulus</I> value = bulk modulus of system (pressure units)
+  <I>dilate</I> value = <I>all</I> or <I>partial</I> 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all press/berendsen iso 0.0 0.0 1000.0
+fix 2 all press/berendsen aniso 0.0 0.0 1000.0 dilate partial 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Reset the pressure of the system by using a Berendsen barostat
+<A HREF = "#Berendsen">(Berendsen)</A>, which rescales the system volume and
 (optionally) the atoms coordinates within the simulation box every
-timestep.</p>
-<p>Regardless of what atoms are in the fix group, a global pressure is
+timestep.
+</P>
+<P>Regardless of what atoms are in the fix group, a global pressure is
 computed for all atoms.  Similarly, when the size of the simulation
 box is changed, all atoms are re-scaled to new positions, unless the
-keyword <em>dilate</em> is specified with a value of <em>partial</em>, in which case
+keyword <I>dilate</I> is specified with a value of <I>partial</I>, in which case
 only the atoms in the fix group are re-scaled.  The latter can be
 useful for leaving the coordinates of atoms in a solid substrate
-unchanged and controlling the pressure of a surrounding fluid.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Unlike the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> or <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> commands which perform Nose/Hoover barostatting AND
+unchanged and controlling the pressure of a surrounding fluid.
+</P>
+<P>IMPORTANT NOTE: Unlike the <A HREF = "fix_nh.html">fix npt</A> or <A HREF = "fix_nh.html">fix
+nph</A> commands which perform Nose/Hoover barostatting AND
 time integration, this fix does NOT perform time integration.  It only
 modifies the box size and atom coordinates to effect barostatting.
-Thus you must use a separate time integration fix, like <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> or <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> to actually update the
+Thus you must use a separate time integration fix, like <A HREF = "fix_nve.html">fix
+nve</A> or <A HREF = "fix_nh.html">fix nvt</A> to actually update the
 positions and velocities of atoms.  This fix can be used in
 conjunction with thermostatting fixes to control the temperature, such
-as <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> or <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> or <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a>.</p>
-</div>
-<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
+as <A HREF = "fix_nh.html">fix nvt</A> or <A HREF = "fix_langevin.html">fix langevin</A> or <A HREF = "fix_temp_berendsen.html">fix
+temp/berendsen</A>.
+</P>
+<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting and barostatting.</p>
-<hr class="docutils" />
-<p>The barostat is specified using one or more of the <em>iso</em>, <em>aniso</em>,
-<em>x</em>, <em>y</em>, <em>z</em>, and <em>couple</em> keywords.  These keywords give you the
+thermostatting and barostatting.
+</P>
+<HR>
+
+<P>The barostat is specified using one or more of the <I>iso</I>, <I>aniso</I>,
+<I>x</I>, <I>y</I>, <I>z</I>, and <I>couple</I> keywords.  These keywords give you the
 ability to specify the 3 diagonal components of an external stress
 tensor, and to couple various of these components together so that the
 dimensions they represent are varied together during a
-constant-pressure simulation.  Unlike the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> and
-<a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> commands, this fix cannot be used with triclinic
+constant-pressure simulation.  Unlike the <A HREF = "fix_nh.html">fix npt</A> and
+<A HREF = "fix_nh.html">fix nph</A> commands, this fix cannot be used with triclinic
 (non-orthogonal) simulation boxes to control all 6 components of the
-general pressure tensor.</p>
-<p>The target pressures for each of the 3 diagonal components of the
-stress tensor can be specified independently via the <em>x</em>, <em>y</em>, <em>z</em>,
+general pressure tensor.
+</P>
+<P>The target pressures for each of the 3 diagonal components of the
+stress tensor can be specified independently via the <I>x</I>, <I>y</I>, <I>z</I>,
 keywords, which correspond to the 3 simulation box dimensions.  For
 each component, the external pressure or tensor component at each
-timestep is a ramped value during the run from <em>Pstart</em> to <em>Pstop</em>.
+timestep is a ramped value during the run from <I>Pstart</I> to <I>Pstop</I>.
 If a target pressure is specified for a component, then the
 corresponding box dimension will change during a simulation.  For
-example, if the <em>y</em> keyword is used, the y-box length will change.  A
+example, if the <I>y</I> keyword is used, the y-box length will change.  A
 box dimension will not change if that component is not specified,
-although you have the option to change that dimension via the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> command.</p>
-<p>For all barostat keywords, the <em>Pdamp</em> parameter determines the time
+although you have the option to change that dimension via the <A HREF = "fix_deform.html">fix
+deform</A> command.
+</P>
+<P>For all barostat keywords, the <I>Pdamp</I> parameter determines the time
 scale on which pressure is relaxed.  For example, a value of 1000.0
 means to relax the pressure in a timespan of (roughly) 1000 time units
-(tau or fmsec or psec - see the <a class="reference internal" href="units.html"><em>units</em></a> command).</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The relaxation time is actually also a function of the
+(tau or fmsec or psec - see the <A HREF = "units.html">units</A> command).
+</P>
+<P>IMPORTANT NOTE: The relaxation time is actually also a function of the
 bulk modulus of the system (inverse of isothermal compressibility).
 The bulk modulus has units of pressure and is the amount of pressure
 that would need to be applied (isotropically) to reduce the volume of
 the system by a factor of 2 (assuming the bulk modulus was a constant,
-independent of density, which it&#8217;s not).  The bulk modulus can be set
-via the keyword <em>modulus</em>.  The <em>Pdamp</em> parameter is effectively
+independent of density, which it's not).  The bulk modulus can be set
+via the keyword <I>modulus</I>.  The <I>Pdamp</I> parameter is effectively
 multiplied by the bulk modulus, so if the pressure is relaxing faster
 than expected or desired, increasing the bulk modulus has the same
-effect as increasing <em>Pdamp</em>.  The converse is also true.  LAMMPS does
+effect as increasing <I>Pdamp</I>.  The converse is also true.  LAMMPS does
 not attempt to guess a correct value of the bulk modulus; it just uses
 10.0 as a default value which gives reasonable relaxation for a
 Lennard-Jones liquid, but will be way off for other materials and way
 too small for solids.  Thus you should experiment to find appropriate
-values of <em>Pdamp</em> and/or the <em>modulus</em> when using this fix.</p>
-</div>
-<hr class="docutils" />
-<p>The <em>couple</em> keyword allows two or three of the diagonal components of
-the pressure tensor to be &#8220;coupled&#8221; together.  The value specified
-with the keyword determines which are coupled.  For example, <em>xz</em>
-means the <em>Pxx</em> and <em>Pzz</em> components of the stress tensor are coupled.
-<em>Xyz</em> means all 3 diagonal components are coupled.  Coupling means two
+values of <I>Pdamp</I> and/or the <I>modulus</I> when using this fix.
+</P>
+<HR>
+
+<P>The <I>couple</I> keyword allows two or three of the diagonal components of
+the pressure tensor to be "coupled" together.  The value specified
+with the keyword determines which are coupled.  For example, <I>xz</I>
+means the <I>Pxx</I> and <I>Pzz</I> components of the stress tensor are coupled.
+<I>Xyz</I> means all 3 diagonal components are coupled.  Coupling means two
 things: the instantaneous stress will be computed as an average of the
 corresponding diagonal components, and the coupled box dimensions will
 be changed together in lockstep, meaning coupled dimensions will be
 dilated or contracted by the same percentage every timestep.  The
-<em>Pstart</em>, <em>Pstop</em>, <em>Pdamp</em> parameters for any coupled dimensions must
-be identical.  <em>Couple xyz</em> can be used for a 2d simulation; the <em>z</em>
-dimension is simply ignored.</p>
-<hr class="docutils" />
-<p>The <em>iso</em> and <em>aniso</em> keywords are simply shortcuts that are
-equivalent to specifying several other keywords together.</p>
-<p>The keyword <em>iso</em> means couple all 3 diagonal components together when
+<I>Pstart</I>, <I>Pstop</I>, <I>Pdamp</I> parameters for any coupled dimensions must
+be identical.  <I>Couple xyz</I> can be used for a 2d simulation; the <I>z</I>
+dimension is simply ignored.
+</P>
+<HR>
+
+<P>The <I>iso</I> and <I>aniso</I> keywords are simply shortcuts that are
+equivalent to specifying several other keywords together.
+</P>
+<P>The keyword <I>iso</I> means couple all 3 diagonal components together when
 pressure is computed (hydrostatic pressure), and dilate/contract the
-dimensions together.  Using &#8220;iso Pstart Pstop Pdamp&#8221; is the same as
-specifying these 4 keywords:</p>
-<div class="highlight-python"><div class="highlight"><pre>x Pstart Pstop Pdamp
+dimensions together.  Using "iso Pstart Pstop Pdamp" is the same as
+specifying these 4 keywords:
+</P>
+<PRE>x Pstart Pstop Pdamp
 y Pstart Pstop Pdamp
 z Pstart Pstop Pdamp
-couple xyz
-</pre></div>
-</div>
-<p>The keyword <em>aniso</em> means <em>x</em>, <em>y</em>, and <em>z</em> dimensions are controlled
-independently using the <em>Pxx</em>, <em>Pyy</em>, and <em>Pzz</em> components of the
+couple xyz 
+</PRE>
+<P>The keyword <I>aniso</I> means <I>x</I>, <I>y</I>, and <I>z</I> dimensions are controlled
+independently using the <I>Pxx</I>, <I>Pyy</I>, and <I>Pzz</I> components of the
 stress tensor as the driving forces, and the specified scalar external
-pressure.  Using &#8220;aniso Pstart Pstop Pdamp&#8221; is the same as specifying
-these 4 keywords:</p>
-<div class="highlight-python"><div class="highlight"><pre>x Pstart Pstop Pdamp
+pressure.  Using "aniso Pstart Pstop Pdamp" is the same as specifying
+these 4 keywords:
+</P>
+<PRE>x Pstart Pstop Pdamp
 y Pstart Pstop Pdamp
 z Pstart Pstop Pdamp
-couple none
-</pre></div>
-</div>
-<hr class="docutils" />
-<p>This fix computes a temperature and pressure each timestep.  To do
-this, the fix creates its own computes of style &#8220;temp&#8221; and &#8220;pressure&#8221;,
-as if these commands had been issued:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp group-ID temp
-compute fix-ID_press group-ID pressure fix-ID_temp
-</pre></div>
-</div>
-<p>See the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> and <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> commands for details.  Note that the
-IDs of the new computes are the fix-ID + underscore + &#8220;temp&#8221; or fix_ID
-+ underscore + &#8220;press&#8221;, and the group for the new computes is the same
-as the fix group.</p>
-<p>Note that these are NOT the computes used by thermodynamic output (see
-the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>
-and <em>thermo_press</em>.  This means you can change the attributes of this
-fix&#8217;s temperature or pressure via the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
-or pressure during thermodynamic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
-It also means that changing attributes of <em>thermo_temp</em> or
-<em>thermo_press</em> will have no effect on this fix.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> and <em>press</em> options are
+couple none 
+</PRE>
+<HR>
+
+<P>This fix computes a temperature and pressure each timestep.  To do
+this, the fix creates its own computes of style "temp" and "pressure",
+as if these commands had been issued:
+</P>
+<PRE>compute fix-ID_temp group-ID temp
+compute fix-ID_press group-ID pressure fix-ID_temp 
+</PRE>
+<P>See the <A HREF = "compute_temp.html">compute temp</A> and <A HREF = "compute_pressure.html">compute
+pressure</A> commands for details.  Note that the
+IDs of the new computes are the fix-ID + underscore + "temp" or fix_ID
++ underscore + "press", and the group for the new computes is the same
+as the fix group.
+</P>
+<P>Note that these are NOT the computes used by thermodynamic output (see
+the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>
+and <I>thermo_press</I>.  This means you can change the attributes of this
+fix's temperature or pressure via the
+<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
+or pressure during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
+custom</A> command using the appropriate compute-ID.
+It also means that changing attributes of <I>thermo_temp</I> or
+<I>thermo_press</I> will have no effect on this fix.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> and <I>press</I> options are
 supported by this fix.  You can use them to assign a
-<a class="reference internal" href="compute.html"><em>compute</em></a> you have defined to this fix which will be used
+<A HREF = "compute.html">compute</A> you have defined to this fix which will be used
 in its temperature and pressure calculations.  If you do this, note
 that the kinetic energy derived from the compute temperature should be
 consistent with the virial term computed using all atoms for the
 pressure.  LAMMPS will warn you if you choose to compute temperature
-on a subset of atoms.</p>
-<p>No global or per-atom quantities are stored by this fix for access by
-various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.</p>
-<p>This fix can ramp its target pressure over multiple runs, using the
-<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
-<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
-<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>Any dimension being adjusted by this fix must be periodic.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a>,
-<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The keyword defaults are dilate = all, modulus = 10.0 in units of
-pressure for whatever <a class="reference internal" href="units.html"><em>units</em></a> are defined.</p>
-<hr class="docutils" />
-<p id="berendsen"><strong>(Berendsen)</strong> Berendsen, Postma, van Gunsteren, DiNola, Haak, J Chem
-Phys, 81, 3684 (1984).</p>
-</div>
-</div>
+on a subset of atoms.
+</P>
+<P>No global or per-atom quantities are stored by this fix for access by
+various <A HREF = "Section_howto.html#howto_15">output commands</A>.
+</P>
+<P>This fix can ramp its target pressure over multiple runs, using the
+<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
+<A HREF = "run.html">run</A> command for details of how to do this.
+</P>
+<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>Any dimension being adjusted by this fix must be periodic.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nh.html">fix nph</A>, <A HREF = "fix_nh.html">fix
+npt</A>, <A HREF = "fix_temp_berendsen.html">fix temp/berendsen</A>,
+<A HREF = "fix_modify.html">fix_modify</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The keyword defaults are dilate = all, modulus = 10.0 in units of
+pressure for whatever <A HREF = "units.html">units</A> are defined.
+</P>
+<HR>
 
+<A NAME = "Berendsen"></A>
 
-           </div>
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-          <footer>
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-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
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-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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\ No newline at end of file
+<P><B>(Berendsen)</B> Berendsen, Postma, van Gunsteren, DiNola, Haak, J Chem
+Phys, 81, 3684 (1984).
+</P>
+</HTML>
diff --git a/doc/fix_print.html b/doc/fix_print.html
index b29f5c1d37..98b233769b 100644
--- a/doc/fix_print.html
+++ b/doc/fix_print.html
@@ -1,275 +1,100 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-print-command">
-<span id="index-0"></span><h1>fix print command<a class="headerlink" href="#fix-print-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID print N string keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>print = style name of this fix command</li>
-<li>N = print every N steps</li>
-<li>string = text string to print with optional variable names</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>file</em> or <em>append</em> or <em>screen</em> or <em>title</em></li>
-</ul>
-<pre class="literal-block">
-<em>file</em> value = filename
-  <em>append</em> value = filename
-  <em>screen</em> value = <em>yes</em> or <em>no</em>
-  <em>title</em> value = string
-    string =  text to print as 1st line of output file
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix extra all print 100 &quot;Coords of marker atom = $x $y $z&quot;
-fix extra all print 100 &quot;Coords of marker atom = $x $y $z&quot; file coord.txt
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Print a text string every N steps during a simulation run.  This can
+
+
+<HR>
+
+<H3>fix print command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID print N string keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>print = style name of this fix command 
+
+<LI>N = print every N steps 
+
+<LI>string = text string to print with optional variable names 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>file</I> or <I>append</I> or <I>screen</I> or <I>title</I> 
+
+<PRE>  <I>file</I> value = filename
+  <I>append</I> value = filename
+  <I>screen</I> value = <I>yes</I> or <I>no</I>
+  <I>title</I> value = string
+    string =  text to print as 1st line of output file 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix extra all print 100 "Coords of marker atom = $x $y $z"
+fix extra all print 100 "Coords of marker atom = $x $y $z" file coord.txt 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Print a text string every N steps during a simulation run.  This can
 be used for diagnostic purposes or as a debugging tool to monitor some
 quantity during a run.  The text string must be a single argument, so
 it should be enclosed in double quotes if it is more than one word.
 If it contains variables it must be enclosed in double quotes to
 insure they are not evaluated when the input script line is read, but
-will instead be evaluated each time the string is printed.</p>
-<p>See the <a class="reference internal" href="variable.html"><em>variable</em></a> command for a description of <em>equal</em>
+will instead be evaluated each time the string is printed.
+</P>
+<P>See the <A HREF = "variable.html">variable</A> command for a description of <I>equal</I>
 style variables which are the most useful ones to use with the fix
 print command, since they are evaluated afresh each timestep that the
 fix print line is output.  Equal-style variables calculate formulas
 involving mathematical operations, atom properties, group properties,
 thermodynamic properties, global values calculated by a
-<a class="reference internal" href="compute.html"><em>compute</em></a> or <a class="reference internal" href="fix.html"><em>fix</em></a>, or references to other
-<a class="reference internal" href="variable.html"><em>variables</em></a>.</p>
-<p>If the <em>file</em> or <em>append</em> keyword is used, a filename is specified to
-which the output generated by this fix will be written.  If <em>file</em> is
+<A HREF = "compute.html">compute</A> or <A HREF = "fix.html">fix</A>, or references to other
+<A HREF = "variable.html">variables</A>.
+</P>
+<P>If the <I>file</I> or <I>append</I> keyword is used, a filename is specified to
+which the output generated by this fix will be written.  If <I>file</I> is
 used, then the filename is overwritten if it already exists.  If
-<em>append</em> is used, then the filename is appended to if it already
-exists, or created if it does not exist.</p>
-<p>If the <em>screen</em> keyword is used, output by this fix to the screen and
-logfile can be turned on or off as desired.</p>
-<p>The <em>title</em> keyword allow specification of the string that will be
-printed as the first line of the output file, assuming the <em>file</em>
-keyword was used.  By default, the title line is as follows:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="c"># Fix print output for fix ID</span>
-</pre></div>
-</div>
-<p>where ID is replaced with the fix-ID.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+<I>append</I> is used, then the filename is appended to if it already
+exists, or created if it does not exist.
+</P>
+<P>If the <I>screen</I> keyword is used, output by this fix to the screen and
+logfile can be turned on or off as desired.
+</P>
+<P>The <I>title</I> keyword allow specification of the string that will be
+printed as the first line of the output file, assuming the <I>file</I>
+keyword was used.  By default, the title line is as follows:
+</P>
+<PRE># Fix print output for fix ID 
+</PRE>
+<P>where ID is replaced with the fix-ID.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
-This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="variable.html"><em>variable</em></a>, <a class="reference internal" href="print.html"><em>print</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are no file output, screen = yes, and title string
-as described above.</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
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-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
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\ No newline at end of file
+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "variable.html">variable</A>, <A HREF = "print.html">print</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are no file output, screen = yes, and title string
+as described above.
+</P>
+</HTML>
diff --git a/doc/fix_property_atom.html b/doc/fix_property_atom.html
index 7c5501c52d..c17eb032c2 100644
--- a/doc/fix_property_atom.html
+++ b/doc/fix_property_atom.html
@@ -1,387 +1,226 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
-        
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-              <ul>
-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
-           <div itemprop="articleBody">
-            
-  <div class="section" id="fix-property-atom-command">
-<span id="index-0"></span><h1>fix property/atom command<a class="headerlink" href="#fix-property-atom-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID property/atom vec1 vec2 ... keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>property/atom = style name of this fix command</li>
-<li>vec1,vec2,... = <em>mol</em> or <em>q</em> or <em>i_name</em> or <em>d_name</em></li>
-</ul>
-<pre class="literal-block">
-<em>mol</em> = molecule IDs
-  <em>q</em> = charge
-  <em>i_name</em> = new integer vector referenced by name
-  <em>d_name</em> = new floating-point vector referenced by name
-</pre>
-<ul class="simple">
-<li>zero of more keyword/value pairs may be appended</li>
-<li>keyword = <em>ghost</em></li>
-</ul>
-<pre class="literal-block">
-<em>ghost</em> value = <em>no</em> or <em>yes</em> for whether ghost atom info in communicated
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all property/atom mol
+
+
+<HR>
+
+<H3>fix property/atom command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID property/atom vec1 vec2 ... keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>property/atom = style name of this fix command 
+
+<LI>vec1,vec2,... = <I>mol</I> or <I>q</I> or <I>i_name</I> or <I>d_name</I> 
+
+<PRE>  <I>mol</I> = molecule IDs
+  <I>q</I> = charge
+  <I>i_name</I> = new integer vector referenced by name
+  <I>d_name</I> = new floating-point vector referenced by name 
+</PRE>
+<LI>zero of more keyword/value pairs may be appended 
+
+<LI>keyword = <I>ghost</I> 
+
+<PRE>  <I>ghost</I> value = <I>no</I> or <I>yes</I> for whether ghost atom info in communicated 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all property/atom mol
 fix 1 all property/atom i_myflag1 i_myflag2
-fix 1 all property/atom d_sx d_sy d_sz
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Create one or more additional per-atom vectors to store information
-about atoms and to use during a simulation.  The specified <em>group-ID</em>
-is ignored by this fix.</p>
-<p>The atom style used for a simulation defines a set of per-atom
-properties, as explained on the <a class="reference internal" href="atom_style.html"><em>atom_style</em></a> and
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> doc pages.  The latter command allows these
+fix 1 all property/atom d_sx d_sy d_sz 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Create one or more additional per-atom vectors to store information
+about atoms and to use during a simulation.  The specified <I>group-ID</I>
+is ignored by this fix.
+</P>
+<P>The atom style used for a simulation defines a set of per-atom
+properties, as explained on the <A HREF = "atom_style.html">atom_style</A> and
+<A HREF = "read_data.html">read_data</A> doc pages.  The latter command allows these
 properties to be defined for each atom in the system when a data file
 is read.  This fix will augment the set of properties with new custom
-ones.</p>
-<p>This can be useful in at least two scenarios.</p>
-<p>If the atom style does not define molecule IDs or per-atom charge,
-they can be added using the <em>mol</em> or <em>q</em> keywords.  This can be
-useful, e.g, to define &#8220;molecules&#8221; to use as rigid bodies with the
-<a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> command, or just to carry around an extra
+ones.
+</P>
+<P>This can be useful in at least two scenarios.
+</P>
+<P>If the atom style does not define molecule IDs or per-atom charge,
+they can be added using the <I>mol</I> or <I>q</I> keywords.  This can be
+useful, e.g, to define "molecules" to use as rigid bodies with the
+<A HREF = "fix_rigid.html">fix rigid</A> command, or just to carry around an extra
 flag with the atoms (stored as a molecule ID).  An alternative is to
 use an atom style that does define molecule IDs or charge or to use a
 hybrid atom style that combines two styles to allow for molecule IDs
 or charge, but that has 2 practical drawbacks.  First it typically
 necessitates changing the format of the data file.  And it may define
-additional properties that aren&#8217;t needed such as bond lists, which has
-some overhead when there are no bonds.</p>
-<p>In the future, we may add additional per-atom properties similar to
-<em>mol</em> or <em>q</em>, which &#8220;turn-on&#8221; specific properties defined by some atom
-styles, so they can be used by atom styles that don&#8217;t define them.</p>
-<p>More generally, the <em>i_name</em> and <em>d_name</em> vectors allow one or more
+additional properties that aren't needed such as bond lists, which has
+some overhead when there are no bonds.
+</P>
+<P>In the future, we may add additional per-atom properties similar to
+<I>mol</I> or <I>q</I>, which "turn-on" specific properties defined by some atom
+styles, so they can be used by atom styles that don't define them.
+</P>
+<P>More generally, the <I>i_name</I> and <I>d_name</I> vectors allow one or more
 new custom per-atom properties to be defined.  Each name must be
 unique and can use alphanumeric or underscore characters.  These
 vectors can store whatever values you decide are useful in your
 simulation.  As explained below there are several ways to initialize
 and access and output these values, both via input script commands and
-in new code that you add to LAMMPS.</p>
-<p>This is effectively a simple way to add per-atom properties to a model
-without needing to write code for a new <a class="reference internal" href="atom_style.html"><em>atom style</em></a>
+in new code that you add to LAMMPS.
+</P>
+<P>This is effectively a simple way to add per-atom properties to a model
+without needing to write code for a new <A HREF = "atom_style.html">atom style</A>
 that defines the properties.  Note however that implementing a new
 atom style allows new atom properties to be more tightly and
-seamlessly integrated with the rest of the code.</p>
-<p>The new atom properties encode values that migrate with atoms to new
+seamlessly integrated with the rest of the code.
+</P>
+<P>The new atom properties encode values that migrate with atoms to new
 processors and are written to restart files.  If you want the new
-properties to also be defined for ghost atoms, then use the <em>ghost</em>
-keyword with a value of <em>yes</em>.  This will invoke extra communication
+properties to also be defined for ghost atoms, then use the <I>ghost</I>
+keyword with a value of <I>yes</I>.  This will invoke extra communication
 when ghost atoms are created (at every re-neighboring) to insure the
-new properties are also defined for the ghost atoms.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you use this command with the <em>mol</em> or <em>charge</em>
-vectors than you most likely want to set <em>ghost</em> yes, since these
+new properties are also defined for the ghost atoms.
+</P>
+<P>IMPORTANT NOTE: If you use this command with the <I>mol</I> or <I>charge</I>
+vectors than you most likely want to set <I>ghost</I> yes, since these
 properties are stored with ghost atoms if you use an
-<a class="reference internal" href="atom_style.html"><em>atom_style</em></a> that defines them, and many LAMMPS
+<A HREF = "atom_style.html">atom_style</A> that defines them, and many LAMMPS
 operations that use molecule IDs or charge, such as neighbor lists and
 pair styles, will expect ghost atoms to have these valuse.  LAMMPS
 will issue a warning it you define those vectors but do not set
-<em>ghost</em> yes.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The properties for ghost atoms are not updated every
+<I>ghost</I> yes.
+</P>
+<P>IMPORTANT NOTE: The properties for ghost atoms are not updated every
 timestep, but only once every few steps when neighbor lists are
-re-built.  Thus the <em>ghost</em> keyword is suitable for static properties,
+re-built.  Thus the <I>ghost</I> keyword is suitable for static properties,
 like molecule IDs, but not for dynamic properties that change every
 step.  For the latter, the code you add to LAMMPS to change the
 properties will also need to communicate their new values to/from
-ghost atoms, an operation that can be invoked from within a <a class="reference internal" href="pair_style.html"><em>pair style</em></a> or <a class="reference internal" href="fix.html"><em>fix</em></a> or <a class="reference internal" href="compute.html"><em>compute</em></a>
-that you write.</p>
-</div>
-<hr class="docutils" />
-<p>This fix is one of a small number that can be defined in an input
+ghost atoms, an operation that can be invoked from within a <A HREF = "pair_style.html">pair
+style</A> or <A HREF = "fix.html">fix</A> or <A HREF = "compute.html">compute</A>
+that you write.
+</P>
+<HR>
+
+<P>This fix is one of a small number that can be defined in an input
 script before the simulation box is created or atoms are defined.
-This is so it can be used with the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command
-as described below.</p>
-<p>Per-atom properties that are defined by the <a class="reference internal" href="atom_style.html"><em>atom style</em></a> are initialized when atoms are created, e.g. by
-the <a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>
+This is so it can be used with the <A HREF = "read_data.html">read_data</A> command
+as described below.
+</P>
+<P>Per-atom properties that are defined by the <A HREF = "atom_style.html">atom
+style</A> are initialized when atoms are created, e.g. by
+the <A HREF = "read_data.html">read_data</A> or <A HREF = "create_atoms.html">create_atoms</A>
 commands.  The per-atom properaties defined by this fix are not.  So
 you need to initialize them explicitly.  This can be done by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command, using its <em>fix</em> keyword and
-passing it the fix-ID of this fix.</p>
-<p>Thus these commands:</p>
-<div class="highlight-python"><div class="highlight"><pre>fix prop all property/atom mol d_flag
-read_data data.txt fix prop NULL Molecules
-</pre></div>
-</div>
-<p>would allow a data file to have a section like this:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">Molecules</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>1 4 1.5
+<A HREF = "read_data.html">read_data</A> command, using its <I>fix</I> keyword and
+passing it the fix-ID of this fix.
+</P>
+<P>Thus these commands:
+</P>
+<PRE>fix prop all property/atom mol d_flag
+read_data data.txt fix prop NULL Molecules 
+</PRE>
+<P>would allow a data file to have a section like this:
+</P>
+<PRE>Molecules 
+</PRE>
+<PRE>1 4 1.5
 2 4 3.0
 3 10 1.0
 4 10 1.0
 5 10 1.0
 ...
-N 763 4.5
-</pre></div>
-</div>
-<p>where N is the number of atoms, and the first field on each line is
+N 763 4.5 
+</PRE>
+<P>where N is the number of atoms, and the first field on each line is
 the atom-ID, followed by a molecule-ID and a floating point value that
-will be stored in a new property called &#8220;flag&#8221;.  Note that the list of
-per-atom properties can be in any order.</p>
-<p>Another way of initializing the new properties is via the
-<a class="reference internal" href="set.html"><em>set</em></a> command.  For example, if you wanted molecules
+will be stored in a new property called "flag".  Note that the list of
+per-atom properties can be in any order.
+</P>
+<P>Another way of initializing the new properties is via the
+<A HREF = "set.html">set</A> command.  For example, if you wanted molecules
 defined for every set of 10 atoms, based on their atom-IDs,
-these commands could be used:</p>
-<div class="highlight-python"><div class="highlight"><pre>fix prop all property/atom mol
+these commands could be used:
+</P>
+<PRE>fix prop all property/atom mol
 variable cluster atom ((id-1)/10)+1
-set id * mol v_cluster
-</pre></div>
-</div>
-<p>The <a class="reference internal" href="variable.html"><em>atom-style variable</em></a> will create values for atoms
+set id * mol v_cluster 
+</PRE>
+<P>The <A HREF = "variable.html">atom-style variable</A> will create values for atoms
 with IDs 31,32,33,...40 that are 4.0,4.1,4.2,...,4.9.  When the
-<a class="reference internal" href="set.html"><em>set</em></a> commands assigns them to the molecule ID for each atom,
+<A HREF = "set.html">set</A> commands assigns them to the molecule ID for each atom,
 they will be truncated to an integer value, so atoms 31-40 will all be
-assigned a molecule ID of 4.</p>
-<p>Note that <a class="reference internal" href="variable.html"><em>atomfile-style variables</em></a> can also be used in
+assigned a molecule ID of 4.
+</P>
+<P>Note that <A HREF = "variable.html">atomfile-style variables</A> can also be used in
 place of atom-style variables, which means in this case that the
 molecule IDs could be read-in from a separate file and assinged by the
-<a class="reference internal" href="set.html"><em>set</em></a> command.  This allows you to initialize new per-atom
-properties in a completely general fashion.</p>
-<hr class="docutils" />
-<p>For new atom properties specified as <em>i_name</em> or <em>d_name</em>, the
-<a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a> command can access
-their values.  This means that the values can be output via the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command, accessed by fixes like <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>, accessed by other computes like <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a>, or used in <a class="reference external" href="variables">atom-style variables</a>.</p>
-<p>For example, these commands will output two new properties to a custom
-dump file:</p>
-<div class="highlight-python"><div class="highlight"><pre>fix prop all property/atom i_flag1 d_flag2
+<A HREF = "set.html">set</A> command.  This allows you to initialize new per-atom
+properties in a completely general fashion.
+</P>
+<HR>
+
+<P>For new atom properties specified as <I>i_name</I> or <I>d_name</I>, the
+<A HREF = "compute_property_atom.html">compute property/atom</A> command can access
+their values.  This means that the values can be output via the <A HREF = "dump.html">dump
+custom</A> command, accessed by fixes like <A HREF = "fix_ave_atom.html">fix
+ave/atom</A>, accessed by other computes like <A HREF = "compute_reduce.html">compute
+reduce</A>, or used in <A HREF = "variables">atom-style
+variables</A>.
+</P>
+<P>For example, these commands will output two new properties to a custom
+dump file:
+</P>
+<PRE>fix prop all property/atom i_flag1 d_flag2
 compute 1 all property/atom i_flag1 d_flag2
-dump 1 all custom 100 tmp.dump id x y z c_1[1] c_1[2]
-</pre></div>
-</div>
-<hr class="docutils" />
-<p>If you wish to add new <a class="reference internal" href="pair_style.html"><em>pair styles</em></a>,
-<a class="reference internal" href="fix.html"><em>fixes</em></a>, or <a class="reference internal" href="compute.html"><em>computes</em></a> that use the per-atom
-properties defined by this fix, see <a class="reference internal" href="Section_modify.html#mod-1"><span>Section modify</span></a> of the manual which has some details
-on how the properties can be accessed from added classes.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>This fix writes the per-atom values it stores to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so that the values can be restored when a
-simulation is restarted.  See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+dump 1 all custom 100 tmp.dump id x y z c_1[1] c_1[2] 
+</PRE>
+<HR>
+
+<P>If you wish to add new <A HREF = "pair_style.html">pair styles</A>,
+<A HREF = "fix.html">fixes</A>, or <A HREF = "compute.html">computes</A> that use the per-atom
+properties defined by this fix, see <A HREF = "Section_modify.html#mod_1">Section
+modify</A> of the manual which has some details
+on how the properties can be accessed from added classes.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>This fix writes the per-atom values it stores to <A HREF = "restart.html">binary restart
+files</A>, so that the values can be restored when a
+simulation is restarted.  See the <A HREF = "read_restart.html">read_restart</A>
 command for info on how to re-specify a fix in an input script that
 reads a restart file, so that the operation of the fix continues in an
-uninterrupted fashion.</p>
-<p>None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+uninterrupted fashion.
+</P>
+<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
-This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="set.html"><em>set</em></a>, <a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The default keyword values are ghost = no.</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
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-        </div>
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-
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-  
-
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-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
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-        };
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-</html>
\ No newline at end of file
+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "read_data.html">read_data</A>, <A HREF = "set.html">set</A>, <A HREF = "compute_property_atom.html">compute
+property/atom</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The default keyword values are ghost = no.
+</P>
+</HTML>
diff --git a/doc/fix_qbmsst.html b/doc/fix_qbmsst.html
index caf1b67ac4..376c73eed0 100644
--- a/doc/fix_qbmsst.html
+++ b/doc/fix_qbmsst.html
@@ -1,379 +1,232 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-qbmsst-command">
-<span id="index-0"></span><h1>fix qbmsst command<a class="headerlink" href="#fix-qbmsst-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID qbmsst dir shockvel keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>qbmsst = style name of this fix</li>
-<li>dir = <em>x</em> or <em>y</em> or <em>z</em></li>
-<li>shockvel = shock velocity (strictly positive, velocity units)</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>q</em> or <em>mu</em> or <em>p0</em> or <em>v0</em> or <em>e0</em> or <em>tscale</em> or <em>damp</em> or <em>seed*or *f_max</em> or <em>N_f</em> or <em>eta</em> or <em>beta</em> or <em>T_init</em></li>
-</ul>
-<pre class="literal-block">
-<em>q</em> value = cell mass-like parameter (mass^2/distance^4 units)
-  <em>mu</em> value = artificial viscosity (mass/distance/time units)
-  <em>p0</em> value = initial pressure in the shock equations (pressure units)
-  <em>v0</em> value = initial simulation cell volume in the shock equations (distance^3 units)
-  <em>e0</em> value = initial total energy (energy units)
-  <em>tscale</em> value = reduction in initial temperature (unitless fraction between 0.0 and 1.0)
-  <em>damp</em> value = damping parameter (time units) inverse of friction &lt;i&gt;&amp;gamma;&lt;/i&gt;
-  <em>seed</em> value = random number seed (positive integer)
-  <em>f_max</em> value = upper cutoff frequency of the vibration spectrum (1/time units)
-  <em>N_f</em> value = number of frequency bins (positive integer)
-  <em>eta</em> value = coupling constant between the shock system and the quantum thermal bath (positive unitless)
-  <em>beta</em> value = the quantum temperature is updated every beta time steps (positive integer)
-  <em>T_init</em> value = quantum temperature for the initial state (temperature units)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all qbmsst z 0.122 q 25 mu 0.9 tscale 0.01 damp 200 seed 35082 f_max 0.3 N_f 100 eta 1 beta 400 T_init 110 (liquid methane modeled with the REAX force field, real units)
-fix 2 all qbmsst z 72 q 40 tscale 0.05 damp 1 seed 47508 f_max 120.0 N_f 100 eta 1.0 beta 500 T_init 300 (quartz modeled with the BKS force field, metal units)
-</pre></div>
-</div>
-<p>Two example input scripts are given, including shocked alpha quartz
+
+
+<HR>
+
+<H3>fix qbmsst command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID qbmsst dir shockvel keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>qbmsst = style name of this fix 
+
+<LI>dir = <I>x</I> or <I>y</I> or <I>z</I> 
+
+<LI>shockvel = shock velocity (strictly positive, velocity units) 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>q</I> or <I>mu</I> or <I>p0</I> or <I>v0</I> or <I>e0</I> or <I>tscale</I> or <I>damp</I> or <I>seed</I>or <I>f_max</I> or <I>N_f</I> or <I>eta</I> or <I>beta</I> or <I>T_init</I> 
+
+<PRE>  <I>q</I> value = cell mass-like parameter (mass^2/distance^4 units)
+  <I>mu</I> value = artificial viscosity (mass/distance/time units)
+  <I>p0</I> value = initial pressure in the shock equations (pressure units)
+  <I>v0</I> value = initial simulation cell volume in the shock equations (distance^3 units)
+  <I>e0</I> value = initial total energy (energy units)
+  <I>tscale</I> value = reduction in initial temperature (unitless fraction between 0.0 and 1.0)
+  <I>damp</I> value = damping parameter (time units) inverse of friction <i>&gamma;</i>
+  <I>seed</I> value = random number seed (positive integer)
+  <I>f_max</I> value = upper cutoff frequency of the vibration spectrum (1/time units)
+  <I>N_f</I> value = number of frequency bins (positive integer)
+  <I>eta</I> value = coupling constant between the shock system and the quantum thermal bath (positive unitless)
+  <I>beta</I> value = the quantum temperature is updated every beta time steps (positive integer)
+  <I>T_init</I> value = quantum temperature for the initial state (temperature units) 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all qbmsst z 0.122 q 25 mu 0.9 tscale 0.01 damp 200 seed 35082 f_max 0.3 N_f 100 eta 1 beta 400 T_init 110 (liquid methane modeled with the REAX force field, real units)
+fix 2 all qbmsst z 72 q 40 tscale 0.05 damp 1 seed 47508 f_max 120.0 N_f 100 eta 1.0 beta 500 T_init 300 (quartz modeled with the BKS force field, metal units) 
+</PRE>
+<P>Two example input scripts are given, including shocked alpha quartz
 and shocked liquid methane. The input script first equilibrate an
 initial state with the quantum thermal bath at the target temperature
 and then apply the qbmsst to simulate shock compression with quantum
 nuclear correction.  The following two figures plot related quantities
-for shocked alpha quartz.</p>
-<img alt="_images/qbmsst_init.jpg" class="align-center" src="_images/qbmsst_init.jpg" />
-<p>Figure 1. Classical temperature &lt;i&gt;T&lt;/i&gt;&lt;sup&gt;cl&lt;/sup&gt; = &amp;sum;
-&lt;i&gt;m&lt;sub&gt;i&lt;/sub&gt;v&lt;sub&gt;i&lt;/sub&gt;&lt;sup&gt;2&lt;/sup&gt;/3Nk&lt;/i&gt;&lt;sub&gt;B&lt;/sub&gt; vs. time
+for shocked alpha quartz.
+</P>
+<CENTER><IMG SRC = "JPG/qbmsst_init.jpg">
+</CENTER>
+<P>Figure 1. Classical temperature <i>T</i><sup>cl</sup> = &sum;
+<i>m<sub>i</sub>v<sub>i</sub><sup>2</sup>/3Nk</i><sub>B</sub> vs. time
 for coupling the alpha quartz initial state with the quantum thermal
-bath at target quantum temperature &lt;i&gt;T&lt;/i&gt;&lt;sup&gt;qm&lt;/sup&gt; = 300 K. The
+bath at target quantum temperature <i>T</i><sup>qm</sup> = 300 K. The
 NpH ensemble is used for time integration while QTB provides the
-colored random force. &lt;i&gt;T&lt;/i&gt;&lt;sup&gt;cl&lt;/sup&gt; converges at the timescale
-of <em>damp</em> which is set to be 1 ps.</p>
-<img alt="_images/qbmsst_shock.jpg" class="align-center" src="_images/qbmsst_shock.jpg" />
-<p>Figure 2. Quantum temperature and pressure vs. time for simulating
+colored random force. <i>T</i><sup>cl</sup> converges at the timescale
+of <I>damp</I> which is set to be 1 ps.
+</P>
+<CENTER><IMG SRC = "JPG/qbmsst_shock.jpg">
+</CENTER>
+<P>Figure 2. Quantum temperature and pressure vs. time for simulating
 shocked alpha quartz with the QBMSST. The shock propagates along the z
 direction. Restart of the QBMSST command is demonstrated in the
 example input script. Thermodynamic quantities stay continuous before
-and after the restart.</p>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command performs the Quantum-Bath coupled Multi-Scale Shock
-Technique (QBMSST) integration. See <a class="reference internal" href="#qi"><span>(Qi)</span></a> for a detailed
+and after the restart.
+</P>
+<P><B>Description:</B>
+</P>
+<P>This command performs the Quantum-Bath coupled Multi-Scale Shock
+Technique (QBMSST) integration. See <A HREF = "#Qi">(Qi)</A> for a detailed
 description of this method.  The QBMSST provides description of the
 thermodynamics and kinetics of shock processes while incorporating
-quantum nuclear effects.  The <em>shockvel</em> setting determines the steady
-shock velocity that will be simulated along direction <em>dir</em>.</p>
-<p>Quantum nuclear effects <a class="reference internal" href="fix_qtb.html"><em>(fix qtb)</em></a> can be crucial
+quantum nuclear effects.  The <I>shockvel</I> setting determines the steady
+shock velocity that will be simulated along direction <I>dir</I>.
+</P>
+<P>Quantum nuclear effects <A HREF = "fix_qtb.html">(fix qtb)</A> can be crucial
 especially when the temperature of the initial state is below the
 classical limit or there is a great change in the zero point energies
 between the initial and final states. Theoretical post processing
 quantum corrections of shock compressed water and methane have been
-reported as much as 30% of the temperatures <a class="reference internal" href="#goldman"><span>(Goldman)</span></a>.  A
+reported as much as 30% of the temperatures <A HREF = "#Goldman">(Goldman)</A>.  A
 self-consistent method that couples the shock to a quantum thermal
 bath described by a colored noise Langevin thermostat has been
-developed by Qi et al <a class="reference internal" href="#qi"><span>(Qi)</span></a> and applied to shocked methane.  The
+developed by Qi et al <A HREF = "#Qi">(Qi)</A> and applied to shocked methane.  The
 onset of chemistry is reported to be at a pressure on the shock
 Hugoniot that is 40% lower than observed with classical molecular
-dynamics.</p>
-<p>It is highly recommended that the system be already in an equilibrium
-state with a quantum thermal bath at temperature of <em>T_init</em>.  The fix
-command <a class="reference internal" href="fix_qtb.html"><em>fix qtb</em></a> at constant temperature <em>T_init</em> could
+dynamics.
+</P>
+<P>It is highly recommended that the system be already in an equilibrium
+state with a quantum thermal bath at temperature of <I>T_init</I>.  The fix
+command <A HREF = "fix_qtb.html">fix qtb</A> at constant temperature <I>T_init</I> could
 be used before applying this command to introduce self-consistent
-quantum nuclear effects into the initial state.</p>
-<p>The parameters <em>q</em>, <em>mu</em>, <em>e0</em>, <em>p0</em>, <em>v0</em> and <em>tscale</em> are described
-in the command <a class="reference internal" href="fix_msst.html"><em>fix msst</em></a>. The values of <em>e0</em>, <em>p0</em>, or
-<em>v0</em> will be calculated on the first step if not specified.  The
-parameter of <em>damp</em>, <em>f_max</em>, and <em>N_f</em> are described in the command
-<a class="reference internal" href="fix_qtb.html"><em>fix qtb</em></a>.</p>
-<p>The fix qbmsst command couples the shock system to a quantum thermal
+quantum nuclear effects into the initial state.
+</P>
+<P>The parameters <I>q</I>, <I>mu</I>, <I>e0</I>, <I>p0</I>, <I>v0</I> and <I>tscale</I> are described
+in the command <A HREF = "fix_msst.html">fix msst</A>. The values of <I>e0</I>, <I>p0</I>, or
+<I>v0</I> will be calculated on the first step if not specified.  The
+parameter of <I>damp</I>, <I>f_max</I>, and <I>N_f</I> are described in the command
+<A HREF = "fix_qtb.html">fix qtb</A>.
+</P>
+<P>The fix qbmsst command couples the shock system to a quantum thermal
 bath with a rate that is proportional to the change of the total
-energy of the shock system, &lt;i&gt;etot&lt;/i&gt; - &lt;i&gt;etot&lt;/i&gt;&lt;sub&gt;0&lt;/sub&gt;.
-Here &lt;i&gt;etot&lt;/i&gt; consists of both the system energy and a thermal
-term, see <a class="reference internal" href="#qi"><span>(Qi)</span></a>, and &lt;i&gt;etot&lt;/i&gt;&lt;sub&gt;0&lt;/sub&gt; = <em>e0</em> is the
-initial total energy.</p>
-<p>The <em>eta</em> (&lt;i&gt;&amp;eta;&lt;/i&gt;) parameter is a unitless coupling constant
-between the shock system and the quantum thermal bath. A small <em>eta</em>
+energy of the shock system, <i>etot</i> - <i>etot</i><sub>0</sub>.
+Here <i>etot</i> consists of both the system energy and a thermal
+term, see <A HREF = "#Qi">(Qi)</A>, and <i>etot</i><sub>0</sub> = <I>e0</I> is the
+initial total energy.
+</P>
+<P>The <I>eta</I> (<i>&eta;</i>) parameter is a unitless coupling constant
+between the shock system and the quantum thermal bath. A small <I>eta</I>
 value cannot adjust the quantum temperature fast enough during the
-temperature ramping period of shock compression while large <em>eta</em>
-leads to big temperature oscillation. A value of <em>eta</em> between 0.3 and
+temperature ramping period of shock compression while large <I>eta</I>
+leads to big temperature oscillation. A value of <I>eta</I> between 0.3 and
 1 is usually appropriate for simulating most systems under shock
-compression. We observe that different values of <em>eta</em> lead to almost
-the same final thermodynamic state behind the shock, as expected.</p>
-<p>The quantum temperature is updated every <em>beta</em> (&lt;i&gt;&amp;beta;&lt;/i&gt;) steps
-with an integration time interval <em>beta</em> times longer than the
-simulation time step. In that case, &lt;i&gt;etot&lt;/i&gt; is taken as its
-average over the past <em>beta</em> steps. The temperature of the quantum
-thermal bath &lt;i&gt;T&lt;/i&gt;&lt;sup&gt;qm&lt;/sup&gt; changes dynamically according to
-the following equation where &amp;Delta;&lt;i&gt;t&lt;/i&gt; is the MD time step and
-&lt;i&gt;&amp;gamma;&lt;/i&gt; is the friction constant which is equal to the inverse
-of the <em>damp</em> parameter.</p>
+compression. We observe that different values of <I>eta</I> lead to almost
+the same final thermodynamic state behind the shock, as expected.
+</P>
+<P>The quantum temperature is updated every <I>beta</I> (<i>&beta;</i>) steps
+with an integration time interval <I>beta</I> times longer than the
+simulation time step. In that case, <i>etot</i> is taken as its
+average over the past <I>beta</I> steps. The temperature of the quantum
+thermal bath <i>T</i><sup>qm</sup> changes dynamically according to
+the following equation where &Delta;<i>t</i> is the MD time step and
+<i>&gamma;</i> is the friction constant which is equal to the inverse
+of the <I>damp</I> parameter.
+</P>
 <center><font size="4"> <i>dT</i><sup>qm</sup>/<i>dt =
 &gamma;&eta;</i>&sum;<i><sup>&beta;</sup><sub>l =
 1</sub></i>[<i>etot</i>(<i>t-l</i>&Delta;<i>t</i>)-<i>etot</i><sub>0</sub>]/<i>3&beta;Nk</i><sub>B</sub>
-</font></center><p>The parameter <em>T_init</em> is the initial temperature of the quantum
-thermal bath and the system before shock loading.</p>
-<p>For all pressure styles, the simulation box stays orthorhombic in
+</font></center>
+
+<P>The parameter <I>T_init</I> is the initial temperature of the quantum
+thermal bath and the system before shock loading.
+</P>
+<P>For all pressure styles, the simulation box stays orthorhombic in
 shape. Parrinello-Rahman boundary conditions (tilted box) are
-supported by LAMMPS, but are not implemented for QBMSST.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>Because the state of the random number generator is not written to
-<a class="reference internal" href="restart.html"><em>binary restart files</em></a>, this fix cannot be restarted
-&#8220;exactly&#8221; in an uninterrupted fashion. However, in a statistical
+supported by LAMMPS, but are not implemented for QBMSST.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>Because the state of the random number generator is not written to
+<A HREF = "restart.html">binary restart files</A>, this fix cannot be restarted
+"exactly" in an uninterrupted fashion. However, in a statistical
 sense, a restarted simulation should produce similar behaviors of the
 system as if it is not interrupted.  To achieve such a restart, one
-should write explicitly the same value for <em>q</em>, <em>mu</em>, <em>damp</em>, <em>f_max</em>,
-<em>N_f</em>, <em>eta</em>, and <em>beta</em> and set <em>tscale</em> = 0 if the system is
-compressed during the first run.</p>
-<p>The progress of the QBMSST can be monitored by printing the global
+should write explicitly the same value for <I>q</I>, <I>mu</I>, <I>damp</I>, <I>f_max</I>,
+<I>N_f</I>, <I>eta</I>, and <I>beta</I> and set <I>tscale</I> = 0 if the system is
+compressed during the first run.
+</P>
+<P>The progress of the QBMSST can be monitored by printing the global
 scalar and global vector quantities computed by the fix.  The global
-vector contains five values in this order:</p>
-<p>[<em>dhugoniot</em>, <em>drayleigh</em>, <em>lagrangian_speed</em>, <em>lagrangian_position</em>,
-<em>quantum_temperature</em>]</p>
-<ol class="arabic simple">
-<li><em>dhugoniot</em> is the departure from the Hugoniot (temperature units).</li>
-<li><em>drayleigh</em> is the departure from the Rayleigh line (pressure units).</li>
-<li><em>lagrangian_speed</em> is the laboratory-frame Lagrangian speed (particle velocity) of the computational cell (velocity units).</li>
-<li><em>lagrangian_position</em> is the computational cell position in the reference frame moving at the shock speed. This is the distance of the computational cell behind the shock front.</li>
-<li><em>quantum_temperature</em> is the temperature of the quantum thermal bath &lt;i&gt;T&lt;/i&gt;&lt;sup&gt;qm&lt;/sup&gt;.</li>
-</ol>
-<p>To print these quantities to the log file with descriptive column
+vector contains five values in this order:
+</P>
+<P>[<I>dhugoniot</I>, <I>drayleigh</I>, <I>lagrangian_speed</I>, <I>lagrangian_position</I>,
+<I>quantum_temperature</I>]
+</P>
+<OL><LI><I>dhugoniot</I> is the departure from the Hugoniot (temperature units). 
+<LI><I>drayleigh</I> is the departure from the Rayleigh line (pressure units). 
+<LI><I>lagrangian_speed</I> is the laboratory-frame Lagrangian speed (particle velocity) of the computational cell (velocity units).
+<LI><I>lagrangian_position</I> is the computational cell position in the reference frame moving at the shock speed. This is the distance of the computational cell behind the shock front.
+<LI><I>quantum_temperature</I> is the temperature of the quantum thermal bath <i>T</i><sup>qm</sup>. 
+</OL>
+<P>To print these quantities to the log file with descriptive column
 headers, the following LAMMPS commands are suggested. Here the
-<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> energy command is also enabled to allow
-the thermo keyword <em>etotal</em> to print the quantity &lt;i&gt;etot&lt;/i&gt;.  See
-also the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command.</p>
-<div class="highlight-python"><div class="highlight"><pre>fix          fix_id all msst z
-fix_modify   fix_id energy yes
-variable     dhug    equal f_fix_id[1]
-variable     dray    equal f_fix_id[2]
-variable     lgr_vel equal f_fix_id[3]
-variable     lgr_pos equal f_fix_id[4]
-variable     T_qm    equal f_fix_id[5]
-thermo_style custom  step temp ke pe lz pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos v_T_qm f_fix_id
-</pre></div>
-</div>
-<p>The global scalar under the entry f_fix_id is the quantity of thermo
-energy as an extra part of &lt;i&gt;etot&lt;/i&gt;. This global scalar and the
-vector of 5 quantities can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>. It is worth noting that the
-temp keyword under the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command print
-the instantaneous classical temperature &lt;i&gt;T&lt;/i&gt;&lt;sup&gt;cl&lt;/sup&gt; as
-described in the command <a class="reference internal" href="fix_qtb.html"><em>fix qtb</em></a>.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix style is part of the USER-QTB package.  It is only enabled if
-LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>All cell dimensions must be periodic. This fix can not be used with a
+<A HREF = "fix_modify.html">fix_modify</A> energy command is also enabled to allow
+the thermo keyword <I>etotal</I> to print the quantity <i>etot</i>.  See
+also the <A HREF = "thermo_style.html">thermo_style</A> command.
+</P>
+<PRE>fix		fix_id all msst z 
+fix_modify	fix_id energy yes
+variable	dhug	equal f_fix_id[1]
+variable	dray	equal f_fix_id[2]
+variable	lgr_vel	equal f_fix_id[3]
+variable	lgr_pos	equal f_fix_id[4]
+variable	T_qm	equal f_fix_id[5]
+thermo_style	custom	step temp ke pe lz pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos v_T_qm f_fix_id 
+</PRE>
+<P>The global scalar under the entry f_fix_id is the quantity of thermo
+energy as an extra part of <i>etot</i>. This global scalar and the
+vector of 5 quantities can be accessed by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>. It is worth noting that the
+temp keyword under the <A HREF = "thermo_style.html">thermo_style</A> command print
+the instantaneous classical temperature <i>T</i><sup>cl</sup> as
+described in the command <A HREF = "fix_qtb.html">fix qtb</A>.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>This fix style is part of the USER-QTB package.  It is only enabled if
+LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>All cell dimensions must be periodic. This fix can not be used with a
 triclinic cell.  The QBMSST fix has been tested only for the group-ID
-all.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_qtb.html"><em>fix qtb</em></a>, <a class="reference internal" href="fix_msst.html"><em>fix msst</em></a></p>
-</div>
-<hr class="docutils" />
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The keyword defaults are q = 10, mu = 0, tscale = 0.01, damp = 1, seed
+all.
+</P>
+<HR>
+
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_qtb.html">fix qtb</A>, <A HREF = "fix_msst.html">fix msst</A>
+</P>
+<HR>
+
+<P><B>Default:</B>
+</P>
+<P>The keyword defaults are q = 10, mu = 0, tscale = 0.01, damp = 1, seed
 = 880302, f_max = 200.0, N_f = 100, eta = 1.0, beta = 100, and
-T_init=300.0. e0, p0, and v0 are calculated on the first step.</p>
-<hr class="docutils" />
-<p id="goldman"><strong>(Goldman)</strong> Goldman, Reed and Fried, J. Chem. Phys. 131, 204103 (2009)</p>
-<p id="qi"><strong>(Qi)</strong> Qi and Reed, J. Phys. Chem. A 116, 10451 (2012).</p>
-</div>
-</div>
+T_init=300.0. e0, p0, and v0 are calculated on the first step.
+</P>
+<HR>
 
+<A NAME = "Goldman"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Goldman)</B> Goldman, Reed and Fried, J. Chem. Phys. 131, 204103 (2009)
+</P>
+<A NAME = "Qi"></A>
 
-  <hr/>
-
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-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
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-</footer>
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-      </div>
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+<P><B>(Qi)</B> Qi and Reed, J. Phys. Chem. A 116, 10451 (2012).
+</P>
+</HTML>
diff --git a/doc/fix_qeq.html b/doc/fix_qeq.html
index 4761fe00ab..e4abfa5316 100644
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-            
-  <div class="section" id="fix-qeq-point-command">
-<span id="index-0"></span><h1>fix qeq/point command<a class="headerlink" href="#fix-qeq-point-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-qeq-shielded-command">
-<h1>fix qeq/shielded command<a class="headerlink" href="#fix-qeq-shielded-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-qeq-slater-command">
-<h1>fix qeq/slater command<a class="headerlink" href="#fix-qeq-slater-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-qeq-dynamic-command">
-<h1>fix qeq/dynamic command<a class="headerlink" href="#fix-qeq-dynamic-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID style Nevery cutoff tolerance maxiter qfile
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>style = <em>qeq/point</em> or <em>qeq/shielded</em> or <em>qeq/slater</em> or <em>qeq/dynamic</em></li>
-<li>Nevery = perform charge equilibration every this many steps</li>
-<li>cutoff = global cutoff for charge-charge interactions (distance unit)</li>
-<li>tolerance = precision to which charges will be equilibrated</li>
-<li>maxiter = maximum iterations to perform charge equilibration</li>
-<li>qfile = a filename with QEq parameters</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all qeq/point 1 10 1.0e-6 200 param.qeq1
+
+
+<HR>
+
+<H3>fix qeq/point command 
+</H3>
+<H3>fix qeq/shielded command 
+</H3>
+<H3>fix qeq/slater command 
+</H3>
+<H3>fix qeq/dynamic command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID style Nevery cutoff tolerance maxiter qfile 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>style = <I>qeq/point</I> or <I>qeq/shielded</I> or <I>qeq/slater</I> or <I>qeq/dynamic</I>
+<LI>Nevery = perform charge equilibration every this many steps
+<LI>cutoff = global cutoff for charge-charge interactions (distance unit)
+<LI>tolerance = precision to which charges will be equilibrated
+<LI>maxiter = maximum iterations to perform charge equilibration
+<LI>qfile = a filename with QEq parameters 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all qeq/point 1 10 1.0e-6 200 param.qeq1
 fix 1 qeq qeq/shielded 1 8 1.0e-6 100 param.qeq2
 fix 1 all qeq/slater 5 10 1.0e-6 100 params
-fix 1 qeq qeq/dynamic 1 12 1.0e-3 100 my_qeq
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform the charge equilibration (QEq) method as described in <a class="reference internal" href="fix_qeq_reax.html#rappe"><span>(Rappe and Goddard)</span></a> and formulated in <a class="reference internal" href="neb.html#nakano"><span>(Nakano)</span></a> (also known
-as the matrix inversion method) and in <a class="reference internal" href="pair_comb.html#rick"><span>(Rick and Stuart)</span></a> (also
+fix 1 qeq qeq/dynamic 1 12 1.0e-3 100 my_qeq 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform the charge equilibration (QEq) method as described in <A HREF = "#Rappe">(Rappe
+and Goddard)</A> and formulated in <A HREF = "#Nakano">(Nakano)</A> (also known
+as the matrix inversion method) and in <A HREF = "#Rick">(Rick and Stuart)</A> (also
 known as the extended Lagrangian method) based on the
-electronegativity equilization principle.</p>
-<p>These fixes can be used with any <a class="reference internal" href="pair_style.html"><em>pair style</em></a> in
+electronegativity equilization principle.
+</P>
+<P>These fixes can be used with any <A HREF = "pair_style.html">pair style</A> in
 LAMMPS, so long as per-atom charges are defined.  The most typical
-use-case is in conjunction with a <a class="reference internal" href="pair_style.html"><em>pair style</em></a> that
+use-case is in conjunction with a <A HREF = "pair_style.html">pair style</A> that
 performs charge equilibration periodically (e.g. every timestep), such
 as the ReaxFF or Streitz-Mintmire potential (the latter is not yet
 implemented in LAMMPS).  But these fixes can also be used with
 potentials that normally assume per-atom charges are fixed, e.g. a
-<a class="reference internal" href="pair_buck.html"><em>Buckingham</em></a> or <a class="reference internal" href="pair_lj.html"><em>LJ/Coulombic</em></a> potential.</p>
-<p>Because the charge equilibration calculation is effectively
+<A HREF = "pair_buck.html">Buckingham</A> or <A HREF = "pair_lj.html">LJ/Coulombic</A> potential.
+</P>
+<P>Because the charge equilibration calculation is effectively
 independent of the pair style, these fixes can also be used to perform
 a one-time assignment of charges to atoms.  For example, you could
-define the QEq fix, perform a zero-timestep run via the <a class="reference internal" href="run.html"><em>run</em></a>
+define the QEq fix, perform a zero-timestep run via the <A HREF = "run.html">run</A>
 command without any pair style defined which would set per-atom
 charges (based on the current atom configuration), then remove the fix
-via the <a class="reference internal" href="unfix.html"><em>unfix</em></a> command before performing further dynamics.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Computing and using charge values different from
+via the <A HREF = "unfix.html">unfix</A> command before performing further dynamics.
+</P>
+<P>IMPORTANT NOTE: Computing and using charge values different from
 published values defined for a fixed-charge potential like Buckingham
 or CHARMM or AMBER, can have a strong effect on energies and forces,
-and produces a different model than the published versions.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The <a class="reference internal" href="fix_qeq_comb.html"><em>fix qeq/comb</em></a> command must
-still be used to perform charge equliibration with the <a class="reference internal" href="pair_comb.html"><em>COMB potential</em></a>.  The <a class="reference internal" href="fix_qeq_reax.html"><em>fix qeq/reax</em></a>
-command can be used to perform charge equilibration with the <a class="reference internal" href="pair_reax_c.html"><em>ReaxFF force field</em></a>, although fix qeq/shielded yields the
-same results as fix qeq/reax if <em>Nevery</em>, <em>cutoff</em>, and <em>tolerance</em> are
-the same.  Eventually the fix qeq/reax command will be deprecated.</p>
-</div>
-<p>The QEq method minimizes the electrostatic energy of the system (or
+and produces a different model than the published versions.
+</P>
+<P>IMPORTANT NOTE: The <A HREF = "fix_qeq_comb.html">fix qeq/comb</A> command must
+still be used to perform charge equliibration with the <A HREF = "pair_comb.html">COMB
+potential</A>.  The <A HREF = "fix_qeq_reax.html">fix qeq/reax</A>
+command can be used to perform charge equilibration with the <A HREF = "pair_reax_c.html">ReaxFF
+force field</A>, although fix qeq/shielded yields the
+same results as fix qeq/reax if <I>Nevery</I>, <I>cutoff</I>, and <I>tolerance</I> are
+the same.  Eventually the fix qeq/reax command will be deprecated.
+</P>
+<P>The QEq method minimizes the electrostatic energy of the system (or
 equalizes the derivative of energy with respect to charge of all the
 atoms) by adjusting the partial charge on individual atoms based on
-interactions with their neighbors within <em>cutoff</em>.  It reqires a few
-parameters, in <em>metal</em> units, for each atom type which provided in a
-file specified by <em>qfile</em>.  The file has the following format</p>
-<div class="highlight-python"><div class="highlight"><pre>1 chi eta gamma zeta qcore
+interactions with their neighbors within <I>cutoff</I>.  It reqires a few
+parameters, in <I>metal</I> units, for each atom type which provided in a 
+file specified by <I>qfile</I>.  The file has the following format
+</P>
+<PRE>1 chi eta gamma zeta qcore
 2 chi eta gamma zeta qcore
 ...
-Ntype chi eta gamma zeta qcore
-</pre></div>
-</div>
-<p>There is one line per atom type with the following parameters.
+Ntype chi eta gamma zeta qcore 
+</PRE>
+<P>There is one line per atom type with the following parameters.
 Only a subset of the parameters is used by each QEq style as descibed
-below, thus the others can be set to 0.0 if desired.</p>
-<ul class="simple">
-<li><em>chi</em> = electronegativity in energy units</li>
-<li><em>eta</em> = self-Coulomb potential in energy units</li>
-<li><em>gamma</em> = shielded Coulomb constant defined by <a class="reference internal" href="#vanduin"><span>ReaxFF force field</span></a> in distance units</li>
-<li><em>zeta</em> = Slater type orbital exponent defined by the <a class="reference internal" href="pair_coul.html#streitz"><span>Streitz-Mintmire</span></a> potential in reverse distance units</li>
-<li><em>qcore</em> = charge of the nucleus defined by the <a class="reference internal" href="pair_coul.html#streitz"><span>Streitz-Mintmire potential</span></a> potential in charge units</li>
-</ul>
-<p>The <em>qeq/point</em> style describes partial charges on atoms as point
+below, thus the others can be set to 0.0 if desired.
+</P>
+<UL><LI><I>chi</I> = electronegativity in energy units
+<LI><I>eta</I> = self-Coulomb potential in energy units
+<LI><I>gamma</I> = shielded Coulomb constant defined by <A HREF = "#vanDuin">ReaxFF force field</A> in distance units
+<LI><I>zeta</I> = Slater type orbital exponent defined by the <A HREF = "#Streitz">Streitz-Mintmire</A> potential in reverse distance units
+<LI><I>qcore</I> = charge of the nucleus defined by the <A HREF = "#Streitz">Streitz-Mintmire potential</A> potential in charge units 
+</UL>
+<P>The <I>qeq/point</I> style describes partial charges on atoms as point
 charges.  Interaction between a pair of charged particles is 1/r,
 which is the simplest description of the interaction between charges.
-Only the <em>chi</em> and <em>eta</em> parameters from the <em>qfile</em> file are used.
+Only the <I>chi</I> and <I>eta</I> parameters from the <I>qfile</I> file are used.
 Note that Coulomb catastrophe can occur if repulsion between the pair
 of charged particles is too weak.  This style solves partial charges
 on atoms via the matrix inversion method.  A tolerance of 1.0e-6 is
-usually a good number.</p>
-<p>The <em>qeq/shielded</em> style describes partial charges on atoms also as
+usually a good number.
+</P>
+<P>The <I>qeq/shielded</I> style describes partial charges on atoms also as
 point charges, but uses a shielded Coulomb potential to describe the
 interaction between a pair of charged particles.  Interaction through
-the shielded Coulomb is given by equation (13) of the <a class="reference internal" href="#vanduin"><span>ReaxFF force field</span></a> paper.  The shielding accounts for charge overlap
+the shielded Coulomb is given by equation (13) of the <A HREF = "#vanDuin">ReaxFF force
+field</A> paper.  The shielding accounts for charge overlap
 between charged particles at small separation.  This style is the same
-as <a class="reference internal" href="fix_qeq_reax.html"><em>fix qeq/reax</em></a>, and can be used with <a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a>.  Only the <em>chi</em>, <em>eta</em>, and <em>gamma</em>
-parameters from the <em>qfile</em> file are used.  This style solves partial
+as <A HREF = "fix_qeq_reax.html">fix qeq/reax</A>, and can be used with <A HREF = "pair_reax_c.html">pair_style
+reax/c</A>.  Only the <I>chi</I>, <I>eta</I>, and <I>gamma</I>
+parameters from the <I>qfile</I> file are used.  This style solves partial
 charges on atoms via the matrix inversion method.  A tolerance of
-1.0e-6 is usually a good number.</p>
-<p>The <em>qeq/slater</em> style describes partial charges on atoms as spherical
-charge densities centered around atoms via the Slater 1*s* orbital, so
+1.0e-6 is usually a good number.
+</P>
+<P>The <I>qeq/slater</I> style describes partial charges on atoms as spherical
+charge densities centered around atoms via the Slater 1<I>s</I> orbital, so
 that the interaction between a pair of charged particles is the
-product of two Slater 1*s* orbitals.  The expression for the Slater
-1*s* orbital is given under equation (6) of the
-<a class="reference internal" href="pair_coul.html#streitz"><span>Streitz-Mintmire</span></a> paper.  Only the <em>chi</em>, <em>eta</em>, <em>zeta</em>, and
-<em>qcore</em> parameters from the <em>qfile</em> file are used.  This style solves
+product of two Slater 1<I>s</I> orbitals.  The expression for the Slater
+1<I>s</I> orbital is given under equation (6) of the
+<A HREF = "#Streitz">Streitz-Mintmire</A> paper.  Only the <I>chi</I>, <I>eta</I>, <I>zeta</I>, and
+<I>qcore</I> parameters from the <I>qfile</I> file are used.  This style solves
 partial charges on atoms via the matrix inversion method.  A tolerance
-of 1.0e-6 is usually a good number.</p>
-<p>The <em>qeq/dynamic</em> style describes partial charges on atoms as point
+of 1.0e-6 is usually a good number.
+</P>
+<P>The <I>qeq/dynamic</I> style describes partial charges on atoms as point
 charges that interact through 1/r, but the extended Lagrangian method
-is used to solve partial charges on atoms.  Only the <em>chi</em> and <em>eta</em>
-parameters from the <em>qfile</em> file are used.  Note that Coulomb
+is used to solve partial charges on atoms.  Only the <I>chi</I> and <I>eta</I>
+parameters from the <I>qfile</I> file are used.  Note that Coulomb
 catastrophe can occur if repulsion between the pair of charged
 particles is too weak.  A tolerance of 1.0e-3 is usually a good
-number.</p>
-<p>Note that <em>qeq/point</em>, <em>qeq/shielded</em>, and <em>qeq/slater</em> describe
+number.
+</P>
+<P>Note that <I>qeq/point</I>, <I>qeq/shielded</I>, and <I>qeq/slater</I> describe
 different charge models, whereas the matrix inversion method and the
-extended Lagrangian method (<em>qeq/dynamic</em>) are different solvers.</p>
-<p>Note that the <em>qeq/point</em> and the <em>qeq/dynamic</em> styles both describe
+extended Lagrangian method (<I>qeq/dynamic</I>) are different solvers.
+</P>
+<P>Note that the <I>qeq/point</I> and the <I>qeq/dynamic</I> styles both describe
 charges as point charges that interact through 1/r relationship, but
 solve partial charges on atoms using different solvers.  Styles
-<em>qeq/point</em> and the <em>qeq/dynamic</em> should yield comparable results if
-the QEq parameters and <em>Nevery</em>, <em>cutoff</em>, and <em>tolerance</em> are the
-same.  Style <em>qeq/point</em> is typically faster, but <em>qeq/dynamic</em> scales
-better on larger sizes.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">To avoid the evaluation of the derivative of charge
+<I>qeq/point</I> and the <I>qeq/dynamic</I> should yield comparable results if
+the QEq parameters and <I>Nevery</I>, <I>cutoff</I>, and <I>tolerance</I> are the
+same.  Style <I>qeq/point</I> is typically faster, but <I>qeq/dynamic</I> scales
+better on larger sizes.
+</P>
+<P>IMPORTANT NOTE: To avoid the evaluation of the derivative of charge
 with respect to position, which is typically ill-defined, the system
-should have a zero net charge.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Developing QEq parameters (chi, eta, gamma, zeta, and
-qcore) is an &#8220;art&#8221;.  Charges on atoms are not guaranteed to
+should have a zero net charge.
+</P>
+<P>IMPORTANT NOTE: Developing QEq parameters (chi, eta, gamma, zeta, and
+qcore) is an "art".  Charges on atoms are not guaranteed to
 equilibrate with arbitrary choices of these parameters.  We do not
 develop these QEq paramters.  See the examples/qeq directory for some
-examples.</p>
-</div>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about these fixes is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  No global scalar or vector or per-atom
-quantities are stored by these fixes for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of these fixes
-can be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a>
-command.</p>
-<p>Thexe fixes are invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>These fixes are part of the QEQ package.  They are only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_qeq_reax.html"><em>fix qeq/reax</em></a>, <a class="reference internal" href="fix_qeq_comb.html"><em>fix qeq/comb</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="rappe"><strong>(Rappe and Goddard)</strong> A. K. Rappe and W. A. Goddard III, J Physical
-Chemistry, 95, 3358-3363 (1991).</p>
-<p id="nakano"><strong>(Nakano)</strong> A. Nakano, Computer Physics Communications, 104, 59-69 (1997).</p>
-<p id="rick"><strong>(Rick and Stuart)</strong> S. W. Rick, S. J. Stuart, B. J. Berne, J Chemical Physics
-101, 16141 (1994).</p>
-<p id="streitz"><strong>(Streitz-Mintmire)</strong> F. H. Streitz, J. W. Mintmire, Physical Review B, 50,
-16, 11996 (1994)</p>
-<p id="vanduin"><strong>(ReaxFF)</strong> A. C. T. van Duin, S. Dasgupta, F. Lorant, W. A. Goddard III, J
-Physical Chemistry, 105, 9396-9049 (2001)</p>
-</div>
-</div>
+examples.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about these fixes is written to <A HREF = "restart.html">binary restart
+files</A>.  No global scalar or vector or per-atom
+quantities are stored by these fixes for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of these fixes
+can be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A>
+command.
+</P>
+<P>Thexe fixes are invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>These fixes are part of the QEQ package.  They are only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_qeq_reax.html">fix qeq/reax</A>, <A HREF = "fix_qeq_comb.html">fix qeq/comb</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Rappe"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Rappe and Goddard)</B> A. K. Rappe and W. A. Goddard III, J Physical
+Chemistry, 95, 3358-3363 (1991).
+</P>
+<A NAME = "Nakano"></A>
 
-  <hr/>
+<P><B>(Nakano)</B> A. Nakano, Computer Physics Communications, 104, 59-69 (1997).
+</P>
+<A NAME = "Rick"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+<P><B>(Rick and Stuart)</B> S. W. Rick, S. J. Stuart, B. J. Berne, J Chemical Physics
+101, 16141 (1994).
+</P>
+<A NAME = "Streitz"></A>
 
-</footer>
+<P><B>(Streitz-Mintmire)</B> F. H. Streitz, J. W. Mintmire, Physical Review B, 50, 
+16, 11996 (1994)
+</P>
+<A NAME = "vanDuin"></A>
 
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
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\ No newline at end of file
+<P><B>(ReaxFF)</B> A. C. T. van Duin, S. Dasgupta, F. Lorant, W. A. Goddard III, J 
+Physical Chemistry, 105, 9396-9049 (2001)
+</P>
+</HTML>
diff --git a/doc/fix_qeq_comb.html b/doc/fix_qeq_comb.html
index 61f509b833..4ae321f0f2 100644
--- a/doc/fix_qeq_comb.html
+++ b/doc/fix_qeq_comb.html
@@ -1,296 +1,145 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-qeq-comb-command">
-<span id="index-0"></span><h1>fix qeq/comb command<a class="headerlink" href="#fix-qeq-comb-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-qeq-comb-omp-command">
-<h1>fix qeq/comb/omp command<a class="headerlink" href="#fix-qeq-comb-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID qeq/comb Nevery precision keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>qeq/comb = style name of this fix command</li>
-<li>Nevery = perform charge equilibration every this many steps</li>
-<li>precision = convergence criterion for charge equilibration</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>file</em></li>
-</ul>
-<pre class="literal-block">
-<em>file</em> value = filename
-    filename = name of file to write QEQ equilibration info to
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 surface qeq/comb 10 0.0001
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform charge equilibration (QeQ) in conjunction with the COMB
+
+
+<HR>
+
+<H3>fix qeq/comb command 
+</H3>
+<H3>fix qeq/comb/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID qeq/comb Nevery precision keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>qeq/comb = style name of this fix command 
+
+<LI>Nevery = perform charge equilibration every this many steps 
+
+<LI>precision = convergence criterion for charge equilibration 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>file</I> 
+
+<PRE>  <I>file</I> value = filename
+    filename = name of file to write QEQ equilibration info to 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 surface qeq/comb 10 0.0001 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform charge equilibration (QeQ) in conjunction with the COMB
 (Charge-Optimized Many-Body) potential as described in
-<a class="reference internal" href="#comb-1"><span>(COMB_1)</span></a> and <a class="reference internal" href="#comb-2"><span>(COMB_2)</span></a>.  It performs the charge
+<A HREF = "#COMB_1">(COMB_1)</A> and <A HREF = "#COMB_2">(COMB_2)</A>.  It performs the charge
 equilibration portion of the calculation using the so-called QEq
 method, whereby the charge on each atom is adjusted to minimize the
 energy of the system.  This fix can only be used with the COMB
-potential; see the <a class="reference internal" href="fix_qeq_reax.html"><em>fix qeq/reax</em></a> command for a QeQ
-calculation that can be used with any potential.</p>
-<p>Only charges on the atoms in the specified group are equilibrated.
+potential; see the <A HREF = "fix_qeq_reax.html">fix qeq/reax</A> command for a QeQ
+calculation that can be used with any potential.
+</P>
+<P>Only charges on the atoms in the specified group are equilibrated.
 The fix relies on the pair style (COMB in this case) to calculate the
 per-atom electronegativity (effective force on the charges).  An
 electronegativity equalization calculation (or QEq) is performed in an
 interative fashion, which in parallel requires communication at each
 iteration for processors to exchange charge information about nearby
-atoms with each other.  See <a class="reference internal" href="#rappe-and-goddard"><span>Rappe_and_Goddard</span></a> and
-<a class="reference internal" href="#rick-and-stuart"><span>Rick_and_Stuart</span></a> for details.</p>
-<p>During a run, charge equilibration is peformed every <em>Nevery</em> time
+atoms with each other.  See <A HREF = "#Rappe_and_Goddard">Rappe_and_Goddard</A> and
+<A HREF = "#Rick_and_Stuart">Rick_and_Stuart</A> for details.
+</P>
+<P>During a run, charge equilibration is peformed every <I>Nevery</I> time
 steps.  Charge equilibration is also always enforced on the first step
-of each run.  The <em>precision</em> argument controls the tolerance for the
+of each run.  The <I>precision</I> argument controls the tolerance for the
 difference in electronegativity for all atoms during charge
-equilibration.  <em>Precision</em> is a trade-off between the cost of
-performing charge equilibration (more iterations) and accuracy.</p>
-<p>If the <em>file</em> keyword is used, then information about each
-equilibration calculation is written to the specifed file.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+equilibration.  <I>Precision</I> is a trade-off between the cost of
+performing charge equilibration (more iterations) and accuracy.
+</P>
+<P>If the <I>file</I> keyword is used, then information about each
+equilibration calculation is written to the specifed file.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
-are relevant to this fix.</p>
-<p>This fix produces a per-atom vector which can be accessed by various
-<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The vector stores the
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix.
+</P>
+<P>This fix produces a per-atom vector which can be accessed by various
+<A HREF = "Section_howto.html#howto_15">output commands</A>.  The vector stores the
 gradient of the charge on each atom.  The per-atom values be accessed
-on any timestep.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
-<p>This fix can be invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix command currently only supports <a class="reference internal" href="pair_comb.html"><em>pair style *comb*</em></a>.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_comb.html"><em>pair_style comb</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>No file output is performed.</p>
-<hr class="docutils" />
-<p id="comb-1"><strong>(COMB_1)</strong> J. Yu, S. B. Sinnott, S. R. Phillpot, Phys Rev B, 75, 085311 (2007),</p>
-<p id="comb-2"><strong>(COMB_2)</strong> T.-R. Shan, B. D. Devine, T. W. Kemper, S. B. Sinnott, S. R.
-Phillpot, Phys Rev B, 81, 125328 (2010).</p>
-<p id="rappe-and-goddard"><strong>(Rappe_and_Goddard)</strong> A. K. Rappe, W. A. Goddard, J Phys Chem 95, 3358
-(1991).</p>
-<p id="rick-and-stuart"><strong>(Rick_and_Stuart)</strong> S. W. Rick, S. J. Stuart, B. J. Berne, J Chem Phys
-101, 16141 (1994).</p>
-</div>
-</div>
+on any timestep.
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  
+</P>
+<P>This fix can be invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B> 
+</P>
+<P>This fix command currently only supports <A HREF = "pair_comb.html">pair style <I>comb</I></A>.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_comb.html">pair_style comb</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>No file output is performed.
+</P>
+<HR>
 
+<A NAME = "COMB_1"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(COMB_1)</B> J. Yu, S. B. Sinnott, S. R. Phillpot, Phys Rev B, 75, 085311 (2007),
+</P>
+<A NAME = "COMB_2"></A>
 
-  <hr/>
+<P><B>(COMB_2)</B> T.-R. Shan, B. D. Devine, T. W. Kemper, S. B. Sinnott, S. R.
+Phillpot, Phys Rev B, 81, 125328 (2010).
+</P>
+<A NAME = "Rappe_and_Goddard"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+<P><B>(Rappe_and_Goddard)</B> A. K. Rappe, W. A. Goddard, J Phys Chem 95, 3358
+(1991).
+</P>
+<A NAME = "Rick_and_Stuart"></A>
 
-</footer>
-
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
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-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
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-        };
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\ No newline at end of file
+<P><B>(Rick_and_Stuart)</B> S. W. Rick, S. J. Stuart, B. J. Berne, J Chem Phys
+101, 16141 (1994).
+</P>
+</HTML>
diff --git a/doc/fix_qeq_reax.html b/doc/fix_qeq_reax.html
index 1d682db2d8..79f8340d5c 100644
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+++ b/doc/fix_qeq_reax.html
@@ -1,271 +1,106 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-qeq-reax-command">
-<span id="index-0"></span><h1>fix qeq/reax command<a class="headerlink" href="#fix-qeq-reax-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID qeq/reax Nevery cutlo cuthi tolerance params
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>qeq/reax = style name of this fix command</li>
-<li>Nevery = perform QEq every this many steps</li>
-<li>cutlo,cuthi = lo and hi cutoff for Taper radius</li>
-<li>tolerance = precision to which charges will be equilibrated</li>
-<li>params = reax/c or a filename</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
-fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 param.qeq
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform the charge equilibration (QEq) method as described in <a class="reference internal" href="#rappe"><span>(Rappe and Goddard)</span></a> and formulated in <a class="reference internal" href="neb.html#nakano"><span>(Nakano)</span></a>.  It is
+
+
+<HR>
+
+<H3>fix qeq/reax command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID qeq/reax Nevery cutlo cuthi tolerance params 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>qeq/reax = style name of this fix command 
+<LI>Nevery = perform QEq every this many steps
+<LI>cutlo,cuthi = lo and hi cutoff for Taper radius
+<LI>tolerance = precision to which charges will be equilibrated
+<LI>params = reax/c or a filename 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
+fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 param.qeq 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform the charge equilibration (QEq) method as described in <A HREF = "#Rappe">(Rappe
+and Goddard)</A> and formulated in <A HREF = "#Nakano">(Nakano)</A>.  It is
 typically used in conjunction with the ReaxFF force field model as
-implemented in the <a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a> command, but
+implemented in the <A HREF = "pair_reax_c.html">pair_style reax/c</A> command, but
 it can be used with any potential in LAMMPS, so long as it defines and
-uses charges on each atom.  The <a class="reference internal" href="fix_qeq_comb.html"><em>fix qeq/comb</em></a>
-command should be used to perform charge equliibration with the <a class="reference internal" href="pair_comb.html"><em>COMB potential</em></a>.  For more technical details about the
+uses charges on each atom.  The <A HREF = "fix_qeq_comb.html">fix qeq/comb</A>
+command should be used to perform charge equliibration with the <A HREF = "pair_comb.html">COMB
+potential</A>.  For more technical details about the
 charge equilibration performed by fix qeq/reax, see the
-<a class="reference internal" href="pair_reax_c.html#aktulga"><span>(Aktulga)</span></a> paper.</p>
-<p>The QEq method minimizes the electrostatic energy of the system by
+<A HREF = "#Aktulga">(Aktulga)</A> paper.
+</P>
+<P>The QEq method minimizes the electrostatic energy of the system by
 adjusting the partial charge on individual atoms based on interactions
 with their neighbors.  It reqires some parameters for each atom type.
-If the <em>params</em> setting above is the word &#8220;reax/c&#8221;, then these are
-extracted from the <a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a> command and
+If the <I>params</I> setting above is the word "reax/c", then these are
+extracted from the <A HREF = "pair_reax_c.html">pair_style reax/c</A> command and
 the ReaxFF force field file it reads in.  If a file name is specified
-for <em>params</em>, then the parameters are taken from the specified file
+for <I>params</I>, then the parameters are taken from the specified file
 and the file must contain one line for each atom type.  The latter
 form must be used when performing QeQ with a non-ReaxFF potential.
-Each line should be formatted as follows:</p>
-<div class="highlight-python"><div class="highlight"><pre>itype chi eta gamma
-</pre></div>
-</div>
-<p>where <em>itype</em> is the atom type from 1 to Ntypes, <em>chi</em> denotes the
-electronegativity in eV, <em>eta</em> denotes the self-Coulomb
-potential in eV, and <em>gamma</em> denotes the valence orbital
+Each line should be formatted as follows:
+</P>
+<PRE>itype chi eta gamma 
+</PRE>
+<P>where <I>itype</I> is the atom type from 1 to Ntypes, <I>chi</I> denotes the
+electronegativity in eV, <I>eta</I> denotes the self-Coulomb
+potential in eV, and <I>gamma</I> denotes the valence orbital
 exponent.  Note that these 3 quantities are also in the ReaxFF
 potential file, except that eta is defined here as twice the eta value
 in the ReaxFF file. Note that unlike the rest of LAMMPS, the units
-of this fix are hard-coded to be A, eV, and electronic charge.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  No global scalar or vector or per-atom
-quantities are stored by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
-<p>This fix is invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the USER-REAXC package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>This fix does not correctly handle interactions
+of this fix are hard-coded to be A, eV, and electronic charge. 
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  No global scalar or vector or per-atom
+quantities are stored by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+</P>
+<P>This fix is invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the USER-REAXC package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>This fix does not correctly handle interactions
 involving multiple periodic images of the same atom. Hence, it should not
-be used for periodic cell dimensions less than 10 angstroms.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="rappe"><strong>(Rappe)</strong> Rappe and Goddard III, Journal of Physical Chemistry, 95,
-3358-3363 (1991).</p>
-<p id="nakano"><strong>(Nakano)</strong> Nakano, Computer Physics Communications, 104, 59-69 (1997).</p>
-<p id="aktulga">(Aktulga) Aktulga, Fogarty, Pandit, Grama, Parallel Computing, 38,
-245-259 (2012).</p>
-</div>
-</div>
+be used for periodic cell dimensions less than 10 angstroms. 
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_reax_c.html">pair_style reax/c</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Rappe"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P> <B>(Rappe)</B> Rappe and Goddard III, Journal of Physical Chemistry, 95,
+3358-3363 (1991).
+</P>
+<A NAME = "Nakano"></A>
 
-  <hr/>
+<P><B>(Nakano)</B> Nakano, Computer Physics Communications, 104, 59-69 (1997).
+</P>
+<A NAME = "Aktulga"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
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-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
-      <script type="text/javascript" src="_static/doctools.js"></script>
-      <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/jquery-1.11.0.min.js"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
-
-  
-
-  
-  
-    <script type="text/javascript" src="_static/js/theme.js"></script>
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\ No newline at end of file
+<P>(Aktulga) Aktulga, Fogarty, Pandit, Grama, Parallel Computing, 38,
+245-259 (2012).
+</P>
+</HTML>
diff --git a/doc/fix_qmmm.html b/doc/fix_qmmm.html
index 42049ab801..d10da4e27c 100644
--- a/doc/fix_qmmm.html
+++ b/doc/fix_qmmm.html
@@ -1,243 +1,71 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-qmmm-command">
-<span id="index-0"></span><h1>fix qmmm command<a class="headerlink" href="#fix-qmmm-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID qmmm
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>qmmm = style name of this fix command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<p>fix 1 qmol qmmm</p>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This fix provides functionality to enable a quantum
+
+
+<HR>
+
+<H3>fix qmmm command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID qmmm  
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>qmmm = style name of this fix command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<P>fix 1 qmol qmmm 
+</P>
+<P><B>Description:</B>
+</P>
+<P>This fix provides functionality to enable a quantum
 mechanics/molecular mechanice (QM/MM) coupling of LAMMPS to a quantum
 mechanical code.  The current implementation only supports an ONIOM
-style mechanical coupling to the <a class="reference external" href="http://www.quantum-espresso.org">Quantum ESPRESSO</a> plane
+style mechanical coupling to the <A HREF = "http://www.quantum-espresso.org">Quantum ESPRESSO</A> plane
 wave DFT package.  Electrostatic coupling is in preparation and the
 interface has been written in a manner that coupling to other QM codes
-should be possible without changes to LAMMPS itself.</p>
-<p>The interface code for this is in the lib/qmmm directory of the LAMMPS
+should be possible without changes to LAMMPS itself.
+</P>
+
+
+<P>The interface code for this is in the lib/qmmm directory of the LAMMPS
 distribution and is being made available at this early stage of
 development in order to encourage contributions for interfaces to
 other QM codes.  This will allow the LAMMPS side of the implementation
-to be adapted if necessary before being finalized.</p>
-<p>Details about how to use this fix are currently documented in the
-description of the QM/MM interface code itself in lib/qmmm/README.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+to be adapted if necessary before being finalized.
+</P>
+<P>Details about how to use this fix are currently documented in the
+description of the QM/MM interface code itself in lib/qmmm/README.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global scalar or vector or per-atom
-quantities are stored by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
-This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the USER-QMMM package.  It is only enabled if
+quantities are stored by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the USER-QMMM package.  It is only enabled if
 LAMMPS was built with that package. It also requires building a
-library provided with LAMMPS.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>The fix is only functional when LAMMPS is built as a library and
+library provided with LAMMPS.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>The fix is only functional when LAMMPS is built as a library and
 linked with a compatible QM program and a QM/MM frontend into a QM/MM
-executable.  See the lib/qmmm/README file for details.</p>
-<p><strong>Related commands:</strong> none</p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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-          </div>
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+executable.  See the lib/qmmm/README file for details.
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_qtb.html b/doc/fix_qtb.html
index f6fb026583..45333c0bc2 100644
--- a/doc/fix_qtb.html
+++ b/doc/fix_qtb.html
@@ -1,342 +1,194 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-qtb-command">
-<span id="index-0"></span><h1>fix qtb command<a class="headerlink" href="#fix-qtb-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID qtb keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>qtb = style name of this fix</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>temp</em> or <em>damp</em> or <em>seed</em> or <em>f_max</em> or <em>N_f</em></li>
-</ul>
-<pre class="literal-block">
-<em>temp</em> value = target quantum temperature (temperature units)
-  <em>damp</em> value = damping parameter (time units) inverse of friction &lt;i&gt;&amp;gamma&lt;/i&gt;;
-  <em>seed</em> value = random number seed (positive integer)
-  <em>f_max</em> value = upper cutoff frequency of the vibration spectrum (1/time units)
-  <em>N_f</em> value = number of frequency bins (positive integer)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all nve
+
+
+<HR>
+
+<H3>fix qtb command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID qtb keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>qtb = style name of this fix 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>temp</I> or <I>damp</I> or <I>seed</I> or <I>f_max</I> or <I>N_f</I> 
+
+<PRE>  <I>temp</I> value = target quantum temperature (temperature units)
+  <I>damp</I> value = damping parameter (time units) inverse of friction <i>&gamma</i>;
+  <I>seed</I> value = random number seed (positive integer)
+  <I>f_max</I> value = upper cutoff frequency of the vibration spectrum (1/time units)  
+  <I>N_f</I> value = number of frequency bins (positive integer) 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all nve
 fix 1 all qtb temp 110 damp 200 seed 35082 f_max 0.3 N_f 100 (liquid methane modeled with the REAX force field, real units)
 fix 2 all nph iso 1.01325 1.01325 1
-fix 2 all qtb temp 300 damp 1 seed 47508 f_max 120.0 N_f 100 (quartz modeled with the BKS force field, metal units)
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command performs the quantum thermal bath scheme proposed by
-<a class="reference internal" href="#dammak"><span>(Dammak)</span></a> to include self-consistent quantum nuclear effects,
-when used in conjunction with the <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> or <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> commands.</p>
-<p>Classical molecular dynamics simulation does not include any quantum
+fix 2 all qtb temp 300 damp 1 seed 47508 f_max 120.0 N_f 100 (quartz modeled with the BKS force field, metal units) 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This command performs the quantum thermal bath scheme proposed by
+<A HREF = "#Dammak">(Dammak)</A> to include self-consistent quantum nuclear effects,
+when used in conjunction with the <A HREF = "fix_nve.html">fix nve</A> or <A HREF = "fix_nh.html">fix
+nph</A> commands.
+</P>
+<P>Classical molecular dynamics simulation does not include any quantum
 nuclear effect. Quantum treatment of the vibrational modes will
 introduce zero point energy into the system, alter the energy power
 spectrum and bias the heat capacity from the classical limit. Missing
 all the quantum nuclear effects, classical MD cannot model systems at
 temperatures lower than their classical limits. This effect is
 especially important for materials with a large population of hydrogen
-atoms and thus higher classical limits.</p>
-<p>The equation of motion implemented by this command follows a Langevin
-form:</p>
+atoms and thus higher classical limits.
+</P>
+<P>The equation of motion implemented by this command follows a Langevin
+form:
+</P>
 <center><font size="4"><i> m<sub>i</sub>a<sub>i</sub> = f<sub>i</sub>
 + R<sub>i</sub> -
-m<sub>i</sub>&gamma;v<sub>i</sub>. </i></font></center><p>Here &lt;i&gt;m&lt;sub&gt;i&lt;/sub&gt;&lt;/i&gt;, &lt;i&gt;a&lt;sub&gt;i&lt;/sub&gt;&lt;/i&gt;, &lt;i&gt;f&lt;sub&gt;i&lt;/sub&gt;
-&lt;/i&gt;, &lt;i&gt;R&lt;sub&gt;i&lt;/sub&gt;&lt;/i&gt;, &lt;i&gt;&amp;gamma;&lt;/i&gt; and &lt;i&gt;v&lt;sub&gt;i&lt;/sub&gt; &lt;/i&gt;
+m<sub>i</sub>&gamma;v<sub>i</sub>. </i></font></center>
+
+<P>Here <i>m<sub>i</sub></i>, <i>a<sub>i</sub></i>, <i>f<sub>i</sub>
+</i>, <i>R<sub>i</sub></i>, <i>&gamma;</i> and <i>v<sub>i</sub> </i>
 represent mass, acceleration, force exerted by all other atoms, random
 force, frictional coefficient (the inverse of damping parameter damp),
-and velocity. The random force &lt;i&gt;R&lt;sub&gt;i&lt;/sub&gt;&lt;/i&gt; is &#8220;colored&#8221; so
-that any vibrational mode with frequency &lt;i&gt;&amp;omega;&lt;/i&gt; will have a
-temperature-sensitive energy &lt;i&gt;&amp;theta;&lt;/i&gt;(&lt;i&gt;&amp;omega;,T&lt;/i&gt;) which
+and velocity. The random force <i>R<sub>i</sub></i> is "colored" so
+that any vibrational mode with frequency <i>&omega;</i> will have a
+temperature-sensitive energy <i>&theta;</i>(<i>&omega;,T</i>) which
 resembles the energy expectation for a quantum harmonic oscillator
-with the same natural frequency:</p>
+with the same natural frequency:
+</P>
 <center><font size="4"> <i>&theta;</i>(<i>&omega;,T</i>) =
 &#8463;&omega;/2 +
 &#8463;&omega;[</i>exp(<i>&#8463;&omega;/k</i><sub>B</sub><i>T</i>)<i>-1</i>]<i><sup>-1</sup></i>
-</font></center><p>To efficiently generate the random forces, we employ the method
-of <a class="reference internal" href="#barrat"><span>(Barrat)</span></a>, that circumvents the need to generate all
-random forces for all times before the simulation. The memory
-requirement of this approach is less demanding and independent
-of the simulation duration. Since the total random force &lt;i&gt;R&lt;/i&gt;&lt;sub&gt;tot&lt;/sub&gt;
-does not necessarily vanish for a finite number of atoms,
-&lt;i&gt;R&lt;sub&gt;i&lt;/sub&gt;&lt;/i&gt; is replaced by &lt;i&gt;R&lt;sub&gt;i&lt;/sub&gt;&lt;/i&gt; - &lt;i&gt;R&lt;/i&gt;&lt;sub&gt;tot&lt;/sub&gt;/&lt;i&gt;N&lt;/i&gt;&lt;sub&gt;tot&lt;/sub&gt;
-to avoid collective motion of the system.</p>
-<p>The <em>temp</em> parameter sets the target quantum temperature. LAMMPS will
+</font></center>
+
+<P>To efficiently generate the random forces, we employ the method 
+of <A HREF = "#Barrat">(Barrat)</A>, that circumvents the need to generate all 
+random forces for all times before the simulation. The memory 
+requirement of this approach is less demanding and independent 
+of the simulation duration. Since the total random force <i>R</i><sub>tot</sub> 
+does not necessarily vanish for a finite number of atoms, 
+<i>R<sub>i</sub></i> is replaced by <i>R<sub>i</sub></i> - <i>R</i><sub>tot</sub>/<i>N</i><sub>tot</sub> 
+to avoid collective motion of the system.
+</P>
+<P>The <I>temp</I> parameter sets the target quantum temperature. LAMMPS will
 still have an output temperature in its thermo style. That is the
-instantaneous classical temperature &lt;i&gt;T&lt;/i&gt;&lt;sup&gt;cl&lt;/sup&gt; derived from
+instantaneous classical temperature <i>T</i><sup>cl</sup> derived from
 the atom velocities at thermal equilibrium. A non-zero
-&lt;i&gt;T&lt;/i&gt;&lt;sup&gt;cl&lt;/sup&gt; will be present even when the quantum
+<i>T</i><sup>cl</sup> will be present even when the quantum
 temperature approaches zero. This is associated with zero-point energy
-at low temperatures.</p>
+at low temperatures.
+</P>
 <center><font size="4"> <i>T</i><sup>cl</sup> = &sum;
 <i>m<sub>i</sub>v<sub>i</sub><sup>2</sup>/3Nk</i><sub>B</sub>
-</font></center><p>The <em>damp</em> parameter is specified in time units, and it equals the
-inverse of the frictional coefficient &lt;i&gt;&amp;gamma;&lt;/i&gt;. &lt;i&gt;&amp;gamma;&lt;/i&gt;
+</font></center>
+
+<P>The <I>damp</I> parameter is specified in time units, and it equals the
+inverse of the frictional coefficient <i>&gamma;</i>. <i>&gamma;</i>
 should be as small as possible but slightly larger than the timescale
 of anharmonic coupling in the system which is about 10 ps to 100
-ps. When &lt;i&gt;&amp;gamma;&lt;/i&gt; is too large, it gives an energy spectrum that
-differs from the desired Bose-Einstein spectrum. When &lt;i&gt;&amp;gamma;&lt;/i&gt;
+ps. When <i>&gamma;</i> is too large, it gives an energy spectrum that
+differs from the desired Bose-Einstein spectrum. When <i>&gamma;</i>
 is too small, the quantum thermal bath coupling to the system will be
 less significant than anharmonic effects, reducing to a classical
-limit. We find that setting &lt;i&gt;&amp;gamma;&lt;/i&gt; between 5 THz and 1 THz
-could be appropriate depending on the system.</p>
-<p>The random number <em>seed</em> is a positive integer used to initiate a
+limit. We find that setting <i>&gamma;</i> between 5 THz and 1 THz
+could be appropriate depending on the system.
+</P>
+<P>The random number <I>seed</I> is a positive integer used to initiate a
 Marsaglia random number generator. Each processor uses the input seed
 to generate its own unique seed and its own stream of random
 numbers. Thus the dynamics of the system will not be identical on two
-runs on different numbers of processors.</p>
-<p>The <em>f_max</em> parameter truncate the noise frequency domain so that
-vibrational modes with frequencies higher than <em>f_max</em> will not be
-modulated. If we denote &amp;Delta;&lt;i&gt;t&lt;/i&gt; as the time interval for the
-MD integration, <em>f_max</em> is always reset by the code to make
-&lt;i&gt;&amp;alpha;&lt;/i&gt; = (int)(2*f_max*&amp;Delta;&lt;i&gt;t&lt;/i&gt;)&lt;sup&gt;&lt;i&gt;-1&lt;/i&gt;&lt;/sup&gt; a
+runs on different numbers of processors.
+</P>
+<P>The <I>f_max</I> parameter truncate the noise frequency domain so that
+vibrational modes with frequencies higher than <I>f_max</I> will not be
+modulated. If we denote &Delta;<i>t</i> as the time interval for the
+MD integration, <I>f_max</I> is always reset by the code to make
+<i>&alpha;</i> = (int)(2<I>f_max</I>&Delta;<i>t</i>)<sup><i>-1</i></sup> a
 positive integer and print out relative information. An appropriate
-value for the cutoff frequency <em>f_max</em> would be around 2~3
-&lt;i&gt;f&lt;/i&gt;&lt;sub&gt;D&lt;/sub&gt;, where &lt;i&gt;f&lt;/i&gt;&lt;sub&gt;D&lt;/sub&gt; is the Debye
-frequency.</p>
-<p>The <em>N_f</em> parameter is the frequency grid size, the number of points
-from 0 to <em>f_max</em> in the frequency domain that will be
-sampled. &lt;i&gt;3&amp;times;2&lt;/i&gt; <em>N_f</em> per-atom random numbers are required
+value for the cutoff frequency <I>f_max</I> would be around 2~3
+<i>f</i><sub>D</sub>, where <i>f</i><sub>D</sub> is the Debye
+frequency.
+</P>
+<P>The <I>N_f</I> parameter is the frequency grid size, the number of points
+from 0 to <I>f_max</I> in the frequency domain that will be
+sampled. <i>3&times;2</i> <I>N_f</I> per-atom random numbers are required
 in the random force generation and there could be as many atoms as in
 the whole simulation that can migrate into every individual
-processor. A larger <em>N_f</em> provides a more accurate sampling of the
-spectrum while consumes more memory.  With fixed <em>f_max</em> and
-&lt;i&gt;&amp;gamma;&lt;/i&gt;, <em>N_f</em> should be big enough to converge the classical
-temperature &lt;i&gt;T&lt;/i&gt;&lt;sup&gt;cl&lt;/sup&gt; as a function of target quantum bath
+processor. A larger <I>N_f</I> provides a more accurate sampling of the
+spectrum while consumes more memory.  With fixed <I>f_max</I> and
+<i>&gamma;</i>, <I>N_f</I> should be big enough to converge the classical
+temperature <i>T</i><sup>cl</sup> as a function of target quantum bath
 temperature. Memory usage per processor could be from 10 to 100
-Mbytes.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Unlike the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command which
+Mbytes.
+</P>
+<P>IMPORTANT NOTE: Unlike the <A HREF = "fix_nh.html">fix nvt</A> command which
 performs Nose/Hoover thermostatting AND time integration, this fix
 does NOT perform time integration. It only modifies forces to a
 colored thermostat. Thus you must use a separate time integration fix,
-like <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> or <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> to actually
+like <A HREF = "fix_nve.html">fix nve</A> or <A HREF = "fix_nh.html">fix nph</A> to actually
 update the velocities and positions of atoms (as shown in the
 examples). Likewise, this fix should not normally be used with other
-fixes or commands that also specify system temperatures , e.g. <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> and <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>.</p>
-</div>
-<hr class="docutils" />
-<p><strong>Restart, fix_modify, output, run start/stop, minimizie info:</strong></p>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Because the state of the random number generator
-is not saved in restart files, this means you cannot do &#8220;exact&#8221;
+fixes or commands that also specify system temperatures , e.g. <A HREF = "fix_nh.html">fix
+nvt</A> and <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimizie info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  Because the state of the random number generator
+is not saved in restart files, this means you cannot do "exact"
 restarts with this fix. However, in a statistical sense, a restarted
-simulation should produce similar behaviors of the system.</p>
-<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix style is part of the USER-QTB package.  It is only enabled if
-LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a>, <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>, <a class="reference internal" href="fix_qbmsst.html"><em>fix qbmsst</em></a></p>
-</div>
-<hr class="docutils" />
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The keyword defaults are temp = 300, damp = 1, seed = 880302,
-f_max=200.0 and N_f = 100.</p>
-<hr class="docutils" />
-<p id="dammak"><strong>(Dammak)</strong> Dammak, Chalopin, Laroche, Hayoun, and Greffet, Phys Rev
-Lett, 103, 190601 (2009).</p>
-<p id="barrat"><strong>(Barrat)</strong> Barrat and Rodney, J. Stat. Phys, 144, 679 (2011).</p>
-</div>
-</div>
+simulation should produce similar behaviors of the system.
+</P>
+<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.  
+</P>
+<HR>
 
+<P><B>Restrictions:</B>
+</P>
+<P>This fix style is part of the USER-QTB package.  It is only enabled if
+LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<HR>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nh.html">fix nph</A>, <A HREF = "fix_langevin.html">fix
+langevin</A>, <A HREF = "fix_qbmsst.html">fix qbmsst</A>
+</P>
+<HR>
 
-  <hr/>
+<P><B>Default:</B>
+</P>
+<P>The keyword defaults are temp = 300, damp = 1, seed = 880302,
+f_max=200.0 and N_f = 100.
+</P>
+<HR>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+<A NAME = "Dammak"></A>
 
-</footer>
+<P><B>(Dammak)</B> Dammak, Chalopin, Laroche, Hayoun, and Greffet, Phys Rev
+Lett, 103, 190601 (2009).
+</P>
+<A NAME = "Barrat"></A>
 
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
-      <script type="text/javascript" src="_static/doctools.js"></script>
-      <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
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-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
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\ No newline at end of file
+<P><B>(Barrat)</B> Barrat and Rodney, J. Stat. Phys, 144, 679 (2011).
+</P>
+</HTML>
diff --git a/doc/fix_reax_bonds.html b/doc/fix_reax_bonds.html
index 1f41ec40b9..dd25932e9c 100644
--- a/doc/fix_reax_bonds.html
+++ b/doc/fix_reax_bonds.html
@@ -1,249 +1,73 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-reax-bonds-command">
-<span id="index-0"></span><h1>fix reax/bonds command<a class="headerlink" href="#fix-reax-bonds-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-reax-c-bonds-command">
-<h1>fix reax/c/bonds command<a class="headerlink" href="#fix-reax-c-bonds-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID reax/bonds Nevery filename
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>reax/bonds = style name of this fix command</li>
-<li>Nevery = output interval in timesteps</li>
-<li>filename = name of output file</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all reax/bonds 100 bonds.tatb
-fix 1 all reax/c/bonds 100 bonds.reaxc
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Write out the bond information computed by the ReaxFF potential
-specified by <a class="reference internal" href="pair_reax.html"><em>pair_style reax</em></a> or <a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a> in the exact same format as the original
+
+
+<HR>
+
+<H3>fix reax/bonds command 
+</H3>
+<H3>fix reax/c/bonds command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID reax/bonds Nevery filename 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>reax/bonds = style name of this fix command
+<LI>Nevery = output interval in timesteps
+<LI>filename = name of output file 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all reax/bonds 100 bonds.tatb
+fix 1 all reax/c/bonds 100 bonds.reaxc 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Write out the bond information computed by the ReaxFF potential
+specified by <A HREF = "pair_reax.html">pair_style reax</A> or <A HREF = "pair_reax_c.html">pair_style
+reax/c</A> in the exact same format as the original
 stand-alone ReaxFF code of Adri van Duin.  The bond information is
-written to <em>filename</em> on timesteps that are multiples of <em>Nevery</em>,
+written to <I>filename</I> on timesteps that are multiples of <I>Nevery</I>,
 including timestep 0.  For time-averaged chemical species analysis,
-please see the <code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">species</span></code> command.</p>
-<p>The format of the output file should be self-explantory.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+please see the <A HREF = "fix_species.html">fix species</A> command.
+</P>
+<P>The format of the output file should be self-explantory.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
-This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>The fix reax/bonds command requires that the <a class="reference internal" href="pair_reax.html"><em>pair_style reax</em></a> be invoked.  This fix is part of the REAX
+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>The fix reax/bonds command requires that the <A HREF = "pair_reax.html">pair_style
+reax</A> be invoked.  This fix is part of the REAX
 package.  It is only enabled if LAMMPS was built with that package,
 which also requires the REAX library be built and linked with LAMMPS.
-The fix reax/c/bonds command requires that the <a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a> be invoked.  This fix is part of the
+The fix reax/c/bonds command requires that the <A HREF = "pair_reax_c.html">pair_style
+reax/c</A> be invoked.  This fix is part of the
 USER-REAXC package.  It is only enabled if LAMMPS was built with that
-package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
-for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_reax.html"><em>pair_style reax</em></a>, <a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a>, <a class="reference internal" href="fix_reaxc_species.html"><em>fix reax/c/species</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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-          </div>
-          <footer>
-  
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-
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-    <script type="text/javascript" src="_static/js/theme.js"></script>
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\ No newline at end of file
+package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
+for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_reax.html">pair_style reax</A>, <A HREF = "pair_reax_c.html">pair_style
+reax/c</A>, <A HREF = "fix_reaxc_species.html">fix reax/c/species</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_reaxc_species.html b/doc/fix_reaxc_species.html
index 77f008c2df..a507564a2d 100644
--- a/doc/fix_reaxc_species.html
+++ b/doc/fix_reaxc_species.html
@@ -1,193 +1,84 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-reax-c-species-command">
-<span id="index-0"></span><h1>fix reax/c/species command<a class="headerlink" href="#fix-reax-c-species-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID reax/c/species Nevery Nrepeat Nfreq filename keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>reax/c/species = style name of this command</li>
-<li>Nevery = sample bond-order every this many timesteps</li>
-<li>Nrepeat = # of bond-order samples used for calculating averages</li>
-<li>Nfreq = calculate average bond-order every this many timesteps</li>
-<li>filename = name of output file</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>cutoff</em> or <em>element</em> or <em>position</em></li>
-</ul>
-<pre class="literal-block">
-<em>cutoff</em> value = I J Cutoff
+
+
+<HR>
+
+<H3>fix reax/c/species command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID reax/c/species Nevery Nrepeat Nfreq filename keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>reax/c/species = style name of this command 
+
+<LI>Nevery = sample bond-order every this many timesteps 
+
+<LI>Nrepeat = # of bond-order samples used for calculating averages 
+
+<LI>Nfreq = calculate average bond-order every this many timesteps 
+
+<LI>filename = name of output file 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>cutoff</I> or <I>element</I> or <I>position</I> 
+
+<PRE>  <I>cutoff</I> value = I J Cutoff
     I, J = atom types
     Cutoff = Bond-order cutoff value for this pair of atom types
-  <em>element</em> value = Element1, Element2, ...
-  <em>position</em> value = posfreq filepos
+  <I>element</I> value = Element1, Element2, ... 
+  <I>position</I> value = posfreq filepos
     posfreq = write position files every this many timestep
-    filepos = name of position output file
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all reax/c/species 10 10 100 species.out
+    filepos = name of position output file 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all reax/c/species 10 10 100 species.out
 fix 1 all reax/c/species 1 2 20 species.out cutoff 1 1 0.40 cutoff 1 2 0.55
-fix 1 all reax/c/species 1 100 100 species.out element Au O H position 1000 AuOH.pos
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Write out the chemical species information computed by the ReaxFF
-potential specified by <a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a>.
+fix 1 all reax/c/species 1 100 100 species.out element Au O H position 1000 AuOH.pos 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Write out the chemical species information computed by the ReaxFF
+potential specified by <A HREF = "pair_reax_c.html">pair_style reax/c</A>.
 Bond-order values (either averaged or instantaneous, depending on
-value of <em>Nrepeat</em>) are used to determine chemical bonds.  Every
-<em>Nfreq</em> timesteps, chemical species information is written to
-<em>filename</em> as a two line output.  The first line is a header
+value of <I>Nrepeat</I>) are used to determine chemical bonds.  Every
+<I>Nfreq</I> timesteps, chemical species information is written to
+<I>filename</I> as a two line output.  The first line is a header
 containing labels. The second line consists of the following:
 timestep, total number of molecules, total number of distinct species,
-number of molecules of each species.  In this context, &#8220;species&#8221; means
+number of molecules of each species.  In this context, "species" means
 a unique molecule.  The chemical formula of each species is given in
-the first line.</p>
-<p>Optional keyword <em>cutoff</em> can be assigned to change the minimum
+the first line.
+</P>
+<P>Optional keyword <I>cutoff</I> can be assigned to change the minimum
 bond-order values used in identifying chemical bonds between pairs of
 atoms.  Bond-order cutoffs should be carefully chosen, as bond-order
 cutoffs that are too small may include too many bonds (which will
 result in an error), while cutoffs that are too large will result in
 fragmented molecules.  The default cutoff of 0.3 usually gives good
-results.</p>
-<p>The optional keyword <em>element</em> can be used to specify the chemical
+results.
+</P>
+<P>The optional keyword <I>element</I> can be used to specify the chemical
 symbol printed for each LAMMPS atom type. The number of symbols must
 match the number of LAMMPS atom types and each symbol must consist of
 1 or 2 alphanumeric characters. Normally, these symbols should be
 chosen to match the chemical identity of each LAMMPS atom type, as
-specified using the <a class="reference internal" href="pair_reax_c.html"><em>reax/c pair_coeff</em></a> command and
-the ReaxFF force field file.</p>
-<p>The optional keyword <em>position</em> writes center-of-mass positions of
-each identified molecules to file <em>filepos</em> every <em>posfreq</em> timesteps.
+specified using the <A HREF = "pair_reax_c.html">reax/c pair_coeff</A> command and
+the ReaxFF force field file.
+</P>
+<P>The optional keyword <I>position</I> writes center-of-mass positions of
+each identified molecules to file <I>filepos</I> every <I>posfreq</I> timesteps.
 The first line contains information on timestep, total number of
 molecules, total number of distinct species, and box dimensions.  The
 second line is a header containing labels.  From the third line
@@ -195,130 +86,80 @@ downward, each molecule writes a line of output containing the
 following information: molecule ID, number of atoms in this molecule,
 chemical formula, total charge, and center-of-mass xyz positions of
 this molecule.  The xyz positions are in fractional coordinates
-relative to the box dimensions.</p>
-<p>For the keyword <em>position</em>, the <em>filepos</em> is the name of the output
-file.  It can contain the wildcard character &#8220;*&#8221;.  If the &#8220;*&#8221;
-character appears in <em>filepos</em>, then one file per snapshot is written
-at <em>posfreq</em> and the &#8220;*&#8221; character is replaced with the timestep
-value.  For example, AuO.pos.* becomes AuO.pos.0, AuO.pos.1000, etc.</p>
-<hr class="docutils" />
-<p>The <em>Nevery</em>, <em>Nrepeat</em>, and <em>Nfreq</em> arguments specify on what
+relative to the box dimensions.
+</P>
+<P>For the keyword <I>position</I>, the <I>filepos</I> is the name of the output
+file.  It can contain the wildcard character "*".  If the "*"
+character appears in <I>filepos</I>, then one file per snapshot is written
+at <I>posfreq</I> and the "*" character is replaced with the timestep
+value.  For example, AuO.pos.* becomes AuO.pos.0, AuO.pos.1000, etc.
+</P>
+<HR>
+
+<P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what
 timesteps the bond-order values are sampled to get the average bond
 order.  The species analysis is performed using the average bond-order
-on timesteps that are a multiple of <em>Nfreq</em>.  The average is over
-<em>Nrepeat</em> bond-order samples, computed in the preceding portion of the
-simulation every <em>Nevery</em> timesteps.  <em>Nfreq</em> must be a multiple of
-<em>Nevery</em> and <em>Nevery</em> must be non-zero even if <em>Nrepeat</em> is 1.  Also,
+on timesteps that are a multiple of <I>Nfreq</I>.  The average is over
+<I>Nrepeat</I> bond-order samples, computed in the preceding portion of the
+simulation every <I>Nevery</I> timesteps.  <I>Nfreq</I> must be a multiple of
+<I>Nevery</I> and <I>Nevery</I> must be non-zero even if <I>Nrepeat</I> is 1.  Also,
 the timesteps contributing to the average bond-order cannot overlap,
-i.e. Nfreq &gt; (Nrepeat-1)*Nevery is required.</p>
-<p>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then bond-order
+i.e. Nfreq > (Nrepeat-1)*Nevery is required.
+</P>
+<P>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then bond-order
 values on timesteps 90,92,94,96,98,100 will be used to compute the
-average bond-order for the species analysis output on timestep 100.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
-are relevant to this fix.</p>
-<p>This fix computes both a global vector of length 2 and a per-atom
-vector, either of which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The values in the global
-vector are &#8220;intensive&#8221;.</p>
-<p>The 2 values in the global vector are as follows:</p>
-<ul class="simple">
-<li>1 = total number of molecules</li>
-<li>2 = total number of distinct species</li>
-</ul>
-<p>The per-atom vector stores the molecule ID for each atom as identified
+average bond-order for the species analysis output on timestep 100.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix. 
+</P>
+<P>This fix computes both a global vector of length 2 and a per-atom
+vector, either of which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  The values in the global
+vector are "intensive".
+</P>
+<P>The 2 values in the global vector are as follows:
+</P>
+<UL><LI>1 = total number of molecules
+<LI>2 = total number of distinct species 
+</UL>
+<P>The per-atom vector stores the molecule ID for each atom as identified
 by the fix.  If an atom is not in a molecule, its ID will be 0.
 For atoms in the same molecule, the molecule ID for all of them
 will be the same and will be equal to the smallest atom ID of
-any atom in the molecule.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>The fix species currently only works with
-<a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a> and it requires that the <a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a> be invoked.  This fix is part of the
+any atom in the molecule.
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>The fix species currently only works with 
+<A HREF = "pair_reax_c.html">pair_style reax/c</A> and it requires that the <A HREF = "pair_reax_c.html">pair_style
+reax/c</A> be invoked.  This fix is part of the
 USER-REAXC package.  It is only enabled if LAMMPS was built with that
-package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
-for more info.</p>
-<p>It should be possible to extend it to other reactive pair_styles (such as
-<a class="reference internal" href="pair_airebo.html"><em>rebo</em></a>, <a class="reference internal" href="pair_airebo.html"><em>airebo</em></a>,
-<a class="reference internal" href="pair_comb.html"><em>comb</em></a>, and <a class="reference internal" href="pair_bop.html"><em>bop</em></a>), but this has not yet been done.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a>, <a class="reference internal" href="fix_reax_bonds.html"><em>fix reax/bonds</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The default values for bond-order cutoffs are 0.3 for all I-J pairs.  The
-default element symbols are C, H, O, N.  Position files are not written
-by default.</p>
-</div>
-</div>
-
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\ No newline at end of file
+package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
+for more info.
+</P>
+<P>It should be possible to extend it to other reactive pair_styles (such as 
+<A HREF = "pair_airebo.html">rebo</A>, <A HREF = "pair_airebo.html">airebo</A>, 
+<A HREF = "pair_comb.html">comb</A>, and <A HREF = "pair_bop.html">bop</A>), but this has not yet been done.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_reax_c.html">pair_style reax/c</A>, <A HREF = "fix_reax_bonds.html">fix
+reax/bonds</A>
+</P>
+<P><B>Default:</B> 
+</P>
+<P>The default values for bond-order cutoffs are 0.3 for all I-J pairs.  The
+default element symbols are C, H, O, N.  Position files are not written 
+by default.
+</P>
+</HTML>
diff --git a/doc/fix_recenter.html b/doc/fix_recenter.html
index 2ec206da59..0213e10742 100644
--- a/doc/fix_recenter.html
+++ b/doc/fix_recenter.html
@@ -1,308 +1,136 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-recenter-command">
-<span id="index-0"></span><h1>fix recenter command<a class="headerlink" href="#fix-recenter-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID recenter x y z keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>recenter = style name of this fix command</li>
-<li>x,y,z = constrain center-of-mass to these coords (distance units),         any coord can also be NULL or INIT (see below)</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>shift</em> or <em>units</em></li>
-</ul>
-<pre class="literal-block">
-<em>shift</em> value = group-ID
+
+
+<HR>
+
+<H3>fix recenter command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID recenter x y z keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>recenter = style name of this fix command 
+
+<LI>x,y,z = constrain center-of-mass to these coords (distance units),         any coord can also be NULL or INIT (see below) 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>shift</I> or <I>units</I> 
+
+<PRE>  <I>shift</I> value = group-ID
     group-ID = group of atoms whose coords are shifted
-  <em>units</em> value = <em>box</em> or <em>lattice</em> or <em>fraction</em>
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all recenter 0.0 0.5 0.0
+  <I>units</I> value = <I>box</I> or <I>lattice</I> or <I>fraction</I> 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all recenter 0.0 0.5 0.0
 fix 1 all recenter INIT INIT NULL
-fix 1 all recenter INIT 0.0 0.0 units box
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Constrain the center-of-mass position of a group of atoms by adjusting
+fix 1 all recenter INIT 0.0 0.0 units box 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Constrain the center-of-mass position of a group of atoms by adjusting
 the coordinates of the atoms every timestep.  This is simply a small
 shift that does not alter the dynamics of the system or change the
 relative coordinates of any pair of atoms in the group.  This can be
 used to insure the entire collection of atoms (or a portion of them)
 do not drift during the simulation due to random perturbations
-(e.g. <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> thermostatting).</p>
-<p>Distance units for the x,y,z values are determined by the setting of
-the <em>units</em> keyword, as discussed below.  One or more x,y,z values can
+(e.g. <A HREF = "fix_langevin.html">fix langevin</A> thermostatting).
+</P>
+<P>Distance units for the x,y,z values are determined by the setting of
+the <I>units</I> keyword, as discussed below.  One or more x,y,z values can
 also be specified as NULL, which means exclude that dimension from
 this operation.  Or it can be specified as INIT which means to
 constrain the center-of-mass to its initial value at the beginning of
-the run.</p>
-<p>The center-of-mass (COM) is computed for the group specified by the
+the run.
+</P>
+<P>The center-of-mass (COM) is computed for the group specified by the
 fix.  If the current COM is different than the specified x,y,z, then a
 group of atoms has their coordinates shifted by the difference.  By
 default the shifted group is also the group specified by the fix.  A
-different group can be shifted by using the <em>shift</em> keyword.  For
+different group can be shifted by using the <I>shift</I> keyword.  For
 example, the COM could be computed on a protein to keep it in the
 center of the simulation box.  But the entire system (protein + water)
-could be shifted.</p>
-<p>If the <em>units</em> keyword is set to <em>box</em>, then the distance units of
-x,y,z are defined by the <a class="reference internal" href="units.html"><em>units</em></a> command - e.g. Angstroms
-for <em>real</em> units.  A <em>lattice</em> value means the distance units are in
-lattice spacings.  The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have been
-previously used to define the lattice spacing.  A <em>fraction</em> value
+could be shifted.
+</P>
+<P>If the <I>units</I> keyword is set to <I>box</I>, then the distance units of
+x,y,z are defined by the <A HREF = "units.html">units</A> command - e.g. Angstroms
+for <I>real</I> units.  A <I>lattice</I> value means the distance units are in
+lattice spacings.  The <A HREF = "lattice.html">lattice</A> command must have been
+previously used to define the lattice spacing.  A <I>fraction</I> value
 means a fractional distance between the lo/hi box boundaries, e.g. 0.5
-= middle of the box.  The default is to use lattice units.</p>
-<p>Note that the <a class="reference internal" href="velocity.html"><em>velocity</em></a> command can be used to create
-velocities with zero aggregate linear and/or angular momentum.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">This fix performs its operations at the same point in
-the timestep as other time integration fixes, such as <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, or <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>.
+= middle of the box.  The default is to use lattice units.
+</P>
+<P>Note that the <A HREF = "velocity.html">velocity</A> command can be used to create
+velocities with zero aggregate linear and/or angular momentum.
+</P>
+<P>IMPORTANT NOTE: This fix performs its operations at the same point in
+the timestep as other time integration fixes, such as <A HREF = "fix_nve.html">fix
+nve</A>, <A HREF = "fix_nh.html">fix nvt</A>, or <A HREF = "fix_nh.html">fix npt</A>.
 Thus fix recenter should normally be the last such fix specified in
 the input script, since the adjustments it makes to atom coordinates
 should come after the changes made by time integration.  LAMMPS will
-warn you if your fixes are not ordered this way.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you use this fix on a small group of atoms (e.g. a
-molecule in solvent) without using the <em>shift</em> keyword to adjust the
+warn you if your fixes are not ordered this way.
+</P>
+<P>IMPORTANT NOTE: If you use this fix on a small group of atoms (e.g. a
+molecule in solvent) without using the <I>shift</I> keyword to adjust the
 positions of all atoms in the system, then the results can be
 unpredictable.  For example, if the molecule is pushed in one
 direction by the solvent, its velocity will increase.  But its
 coordinates will be recentered, meaning it is pushed back towards the
 force.  Thus over time, the velocity and temperature of the molecule
-could become very large (though it won&#8217;t appear to be moving due to
+could become very large (though it won't appear to be moving due to
 the recentering).  If you are thermostatting the entire system, then
 the solvent would be cooled to compensate.  A better solution for this
-simulation scenario is to use the <a class="reference internal" href="fix_spring.html"><em>fix spring</em></a> command
-to tether the molecule in place.</p>
-</div>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
-are relevant to this fix.</p>
-<p>This fix computes a global scalar which can be accessed by various
-<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
-distance the group is moved by fix recenter.</p>
-<p>This fix also computes global 3-vector which can be accessed by
-various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The 3
+simulation scenario is to use the <A HREF = "fix_spring.html">fix spring</A> command
+to tether the molecule in place.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix.
+</P>
+<P>This fix computes a global scalar which can be accessed by various
+<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
+distance the group is moved by fix recenter.
+</P>
+<P>This fix also computes global 3-vector which can be accessed by
+various <A HREF = "Section_howto.html#howto_15">output commands</A>.  The 3
 quantities in the vector are xyz components of displacement applied to
-the group of atoms by the fix.</p>
-<p>The scalar and vector values calculated by this fix are &#8220;extensive&#8221;.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix should not be used with an x,y,z setting that causes a large
+the group of atoms by the fix.
+</P>
+<P>The scalar and vector values calculated by this fix are "extensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix should not be used with an x,y,z setting that causes a large
 shift in the system on the 1st timestep, due to the requested COM
 being very different from the initial COM.  This could cause atoms to
 be lost, especially in parallel.  Instead, use the
-<a class="reference internal" href="displace_atoms.html"><em>displace_atoms</em></a> command, which can be used to
-move atoms a large distance.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_momentum.html"><em>fix momentum</em></a>, <a class="reference internal" href="velocity.html"><em>velocity</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are shift = fix group-ID, and units = lattice.</p>
-</div>
-</div>
-
-
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-          </div>
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\ No newline at end of file
+<A HREF = "displace_atoms.html">displace_atoms</A> command, which can be used to
+move atoms a large distance.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_momentum.html">fix momentum</A>, <A HREF = "velocity.html">velocity</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are shift = fix group-ID, and units = lattice.
+</P>
+</HTML>
diff --git a/doc/fix_restrain.html b/doc/fix_restrain.html
index 749d1bf08b..6c0f498fab 100644
--- a/doc/fix_restrain.html
+++ b/doc/fix_restrain.html
@@ -1,355 +1,193 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="fix-restrain-command">
-<span id="index-0"></span><h1>fix restrain command<a class="headerlink" href="#fix-restrain-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID restrain keyword args ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>restrain = style name of this fix command</li>
-<li>one or more keyword/arg pairs may be appended</li>
-<li>keyword = <em>bond</em> or <em>angle</em> or <em>dihedral</em></li>
-</ul>
-<pre class="literal-block">
-<em>bond</em> args = atom1 atom2 Kstart Kstop r0
+
+
+<HR>
+
+<H3>fix restrain command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID restrain keyword args ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>restrain = style name of this fix command 
+
+<LI>one or more keyword/arg pairs may be appended 
+
+<LI>keyword = <I>bond</I> or <I>angle</I> or <I>dihedral</I> 
+
+<PRE>  <I>bond</I> args = atom1 atom2 Kstart Kstop r0
     atom1,atom2 = IDs of 2 atoms in bond
     Kstart,Kstop = restraint coefficients at start/end of run (energy units)
     r0 = equilibrium bond distance (distance units)
-  <em>angle</em> args = atom1 atom2 atom3 Kstart Kstop theta0
+  <I>angle</I> args = atom1 atom2 atom3 Kstart Kstop theta0
     atom1,atom2,atom3 = IDs of 3 atoms in angle, atom2 = middle atom
     Kstart,Kstop = restraint coefficients at start/end of run (energy units)
     theta0 = equilibrium angle theta (degrees)
-  <em>dihedral</em> args = atom1 atom2 atom3 atom4 Kstart Kstop phi0
+  <I>dihedral</I> args = atom1 atom2 atom3 atom4 Kstart Kstop phi0
     atom1,atom2,atom3,atom4 = IDs of 4 atoms in dihedral in linear order
     Kstart,Kstop = restraint coefficients at start/end of run (energy units)
-    phi0 = equilibrium dihedral angle phi (degrees)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix holdem all restrain bond 45 48 2000.0 2000.0 2.75
+    phi0 = equilibrium dihedral angle phi (degrees) 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix holdem all restrain bond 45 48 2000.0 2000.0 2.75
 fix holdem all restrain dihedral 1 2 3 4 2000.0 2000.0 120.0
 fix holdem all restrain bond 45 48 2000.0 2000.0 2.75 dihedral 1 2 3 4 2000.0 2000.0 120.0
-fix texas_holdem all restrain dihedral 1 2 3 4 0.0 2000.0 120.0 dihedral 1 2 3 5 0.0 2000.0 -120.0 dihedral 1 2 3 6 0.0 2000.0 0.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Restrain the motion of the specified sets of atoms by making them part
+fix texas_holdem all restrain dihedral 1 2 3 4 0.0 2000.0 120.0 dihedral 1 2 3 5 0.0 2000.0 -120.0 dihedral 1 2 3 6 0.0 2000.0 0.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Restrain the motion of the specified sets of atoms by making them part
 of a bond or angle or dihedral interaction whose strength can vary
 over time during a simulation.  This is functionally equivalent to
 creating a bond or angle or dihedral for the same atoms in a data
-file, as specified by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command, albeit
+file, as specified by the <A HREF = "read_data.html">read_data</A> command, albeit
 with a time-varying pre-factor coefficient.  For the purpose of
 forcefield parameter-fitting or mapping a molecular potential energy
 surface, this fix reduces the hassle and risk associated with
 modifying data files.  In other words, use this fix to temporarily
 force a molecule to adopt a particular conformation.  To create a
-permanent bond or angle or dihedral, you should modify the data file.</p>
-<p>The group-ID specified by this fix is ignored.</p>
-<p>The second example above applies a restraint to hold the dihedral
+permanent bond or angle or dihedral, you should modify the data file.
+</P>
+<P>The group-ID specified by this fix is ignored.
+</P>
+<P>The second example above applies a restraint to hold the dihedral
 angle formed by atoms 1, 2, 3, and 4 near 120 degrees using a constant
 restraint coefficient.  The fourth example applies similar restraints
 to multiple dihedral angles using a restraint coefficient that
-increases from 0.0 to 2000.0 over the course of the run.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Adding a force to atoms implies a change in their
+increases from 0.0 to 2000.0 over the course of the run.
+</P>
+<P>IMPORTANT NOTE: Adding a force to atoms implies a change in their
 potential energy as they move due to the applied force field.  For
-dynamics via the <a class="reference internal" href="run.html"><em>run</em></a> command, this energy can be added to
-the system&#8217;s potential energy for thermodynamic output (see below).
-For energy minimization via the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command, this
-energy must be added to the system&#8217;s potential energy to formulate a
-self-consistent minimization problem (see below).</p>
-</div>
-<p>In order for a restraint to be effective, the restraint force must
+dynamics via the <A HREF = "run.html">run</A> command, this energy can be added to
+the system's potential energy for thermodynamic output (see below).
+For energy minimization via the <A HREF = "minimize.html">minimize</A> command, this
+energy must be added to the system's potential energy to formulate a
+self-consistent minimization problem (see below).
+</P>
+<P>In order for a restraint to be effective, the restraint force must
 typically be significantly larger than the forces associated with
 conventional forcefield terms.  If the restraint is applied during a
 dynamics run (as opposed to during an energy minimization), a large
 restraint coefficient can significantly reduce the stable timestep
 size, especially if the atoms are initially far from the preferred
 conformation.  You may need to experiment to determine what value of K
-works best for a given application.</p>
-<p>For the case of finding a minimum energy structure for a single
+works best for a given application.
+</P>
+<P>For the case of finding a minimum energy structure for a single
 molecule with particular restratins (e.g. for fitting forcefield
 parameters or constructing a potential energy surface), commands such
-as the following may be useful:</p>
-<div class="highlight-python"><div class="highlight"><pre># minimize molecule energy with restraints
+as the following may be useful:
+</P>
+<PRE># minimize molecule energy with restraints
 velocity all create 600.0 8675309 mom yes rot yes dist gaussian
 fix NVE all nve
 fix TFIX all langevin 600.0 0.0 100 24601
-fix REST all restrain dihedral 2 1 3 8 0.0 5000.0 $*angle1* dihedral 3 1 2 9 0.0 5000.0 $*angle2*
+fix REST all restrain dihedral 2 1 3 8 0.0 5000.0 $<I>angle1</I> dihedral 3 1 2 9 0.0 5000.0 $<I>angle2</I>
 fix_modify REST energy yes
 run 10000
 fix TFIX all langevin 0.0 0.0 100 24601
-fix REST all restrain dihedral 2 1 3 8 5000.0 5000.0 $*angle1* dihedral 3 1 2 9 5000.0 5000.0 $*angle2*
+fix REST all restrain dihedral 2 1 3 8 5000.0 5000.0 $<I>angle1</I> dihedral 3 1 2 9 5000.0 5000.0 $<I>angle2</I>
 fix_modify REST energy yes
 run 10000
 # sanity check for convergence
 minimize 1e-6 1e-9 1000 100000
 # report unrestrained energies
 unfix REST
-run 0
-</pre></div>
-</div>
-<hr class="docutils" />
-<p>The <em>bond</em> keyword applies a bond restraint to the specified atoms
-using the same functional form used by the <a class="reference internal" href="bond_harmonic.html"><em>bond_style harmonic</em></a> command.  The potential associated with
-the restraint is</p>
-<img alt="_images/bond_harmonic.jpg" class="align-center" src="_images/bond_harmonic.jpg" />
-<p>with the following coefficients:</p>
-<ul class="simple">
-<li>K (energy/distance^2)</li>
-<li>r0 (distance)</li>
-</ul>
-<p>K and r0 are specified with the fix.  Note that the usual 1/2 factor
-is included in K.</p>
-<hr class="docutils" />
-<p>The <em>angle</em> keyword applies an angle restraint to the specified atoms
-using the same functional form used by the <a class="reference internal" href="angle_harmonic.html"><em>angle_style harmonic</em></a> command.  The potential associated with
-the restraint is</p>
-<img alt="_images/angle_harmonic.jpg" class="align-center" src="_images/angle_harmonic.jpg" />
-<p>with the following coefficients:</p>
-<ul class="simple">
-<li>K (energy/radian^2)</li>
-<li>theta0 (degrees)</li>
-</ul>
-<p>K and theta0 are specified with the fix.  Note that the usual 1/2
-factor is included in K.</p>
-<hr class="docutils" />
-<p>The <em>dihedral</em> keyword applies a dihedral restraint to the specified
+run 0 
+</PRE>
+<HR>
+
+<P>The <I>bond</I> keyword applies a bond restraint to the specified atoms
+using the same functional form used by the <A HREF = "bond_harmonic.html">bond_style
+harmonic</A> command.  The potential associated with
+the restraint is
+</P>
+<CENTER><IMG SRC = "Eqs/bond_harmonic.jpg">
+</CENTER>
+<P>with the following coefficients:
+</P>
+<UL><LI>K (energy/distance^2)
+<LI>r0 (distance) 
+</UL>
+<P>K and r0 are specified with the fix.  Note that the usual 1/2 factor
+is included in K.
+</P>
+<HR>
+
+<P>The <I>angle</I> keyword applies an angle restraint to the specified atoms
+using the same functional form used by the <A HREF = "angle_harmonic.html">angle_style
+harmonic</A> command.  The potential associated with
+the restraint is
+</P>
+<CENTER><IMG SRC = "Eqs/angle_harmonic.jpg">
+</CENTER>
+<P>with the following coefficients:
+</P>
+<UL><LI>K (energy/radian^2)
+<LI>theta0 (degrees) 
+</UL>
+<P>K and theta0 are specified with the fix.  Note that the usual 1/2
+factor is included in K.
+</P>
+<HR>
+
+<P>The <I>dihedral</I> keyword applies a dihedral restraint to the specified
 atoms using a simplified form of the function used by the
-<a class="reference internal" href="dihedral_charmm.html"><em>dihedral_style charmm</em></a> command.  The potential
-associated with the restraint is</p>
-<img alt="_images/dihedral_charmm.jpg" class="align-center" src="_images/dihedral_charmm.jpg" />
-<p>with the following coefficients:</p>
-<ul class="simple">
-<li>K (energy)</li>
-<li>n = 1</li>
-<li>d (degrees) = phi0 + 180</li>
-</ul>
-<p>K and phi0 are specified with the fix.  Note that the value of n is
+<A HREF = "dihedral_charmm.html">dihedral_style charmm</A> command.  The potential
+associated with the restraint is
+</P>
+<CENTER><IMG SRC = "Eqs/dihedral_charmm.jpg">
+</CENTER>
+<P>with the following coefficients:
+</P>
+<UL><LI>K (energy)
+<LI>n = 1
+<LI>d (degrees) = phi0 + 180 
+</UL>
+<P>K and phi0 are specified with the fix.  Note that the value of n is
 hard-wired to 1.  Also note that the energy will be a minimum when the
-current dihedral angle phi is equal to phi0.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
+current dihedral angle phi is equal to phi0.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
 fix to add the potential energy associated with this fix to the
-system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you want the fictitious potential energy associated
+system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
+output</A>.
+</P>
+<P>IMPORTANT NOTE: If you want the fictitious potential energy associated
 with the added forces to be included in the total potential energy of
 the system (the quantity being minimized), you MUST enable the
-<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option for this fix.</p>
-</div>
-<p>This fix computes a global scalar, which can be accessed by various
-<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
+<A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option for this fix.
+</P>
+<P>This fix computes a global scalar, which can be accessed by various
+<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
 potential energy for all the restraints as discussed above. The scalar
-value calculated by this fix is &#8220;extensive&#8221;.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-<p><strong>Related commands:</strong> none</p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
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-
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-    <p>
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\ No newline at end of file
+value calculated by this fix is "extensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_rigid.html b/doc/fix_rigid.html
index 1da87a532e..971bfd479e 100644
--- a/doc/fix_rigid.html
+++ b/doc/fix_rigid.html
@@ -1,479 +1,369 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-rigid-command">
-<span id="index-0"></span><h1>fix rigid command<a class="headerlink" href="#fix-rigid-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-rigid-nve-command">
-<h1>fix rigid/nve command<a class="headerlink" href="#fix-rigid-nve-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-rigid-nvt-command">
-<h1>fix rigid/nvt command<a class="headerlink" href="#fix-rigid-nvt-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-rigid-npt-command">
-<h1>fix rigid/npt command<a class="headerlink" href="#fix-rigid-npt-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-rigid-nph-command">
-<h1>fix rigid/nph command<a class="headerlink" href="#fix-rigid-nph-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-rigid-small-command">
-<h1>fix rigid/small command<a class="headerlink" href="#fix-rigid-small-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-rigid-nve-small-command">
-<h1>fix rigid/nve/small command<a class="headerlink" href="#fix-rigid-nve-small-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-rigid-nvt-small-command">
-<h1>fix rigid/nvt/small command<a class="headerlink" href="#fix-rigid-nvt-small-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-rigid-npt-small-command">
-<h1>fix rigid/npt/small command<a class="headerlink" href="#fix-rigid-npt-small-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-rigid-nph-small-command">
-<h1>fix rigid/nph/small command<a class="headerlink" href="#fix-rigid-nph-small-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID style bodystyle args keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>style = <em>rigid</em> or <em>rigid/nve</em> or <em>rigid/nvt</em> or <em>rigid/npt</em> or <em>rigid/nph</em> or <em>rigid/small</em> or <em>rigid/nve/small</em> or <em>rigid/nvt/small</em> or <em>rigid/npt/small</em> or <em>rigid/nph/small</em></li>
-<li>bodystyle = <em>single</em> or <em>molecule</em> or <em>group</em></li>
-</ul>
-<pre class="literal-block">
-<em>single</em> args = none
-  <em>molecule</em> args = none
-  <em>group</em> args = N groupID1 groupID2 ...
+
+
+<HR>
+
+<H3>fix rigid command 
+</H3>
+<H3>fix rigid/nve command 
+</H3>
+<H3>fix rigid/nvt command 
+</H3>
+<H3>fix rigid/npt command 
+</H3>
+<H3>fix rigid/nph command 
+</H3>
+<H3>fix rigid/small command 
+</H3>
+<H3>fix rigid/nve/small command 
+</H3>
+<H3>fix rigid/nvt/small command 
+</H3>
+<H3>fix rigid/npt/small command 
+</H3>
+<H3>fix rigid/nph/small command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID style bodystyle args keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>style = <I>rigid</I> or <I>rigid/nve</I> or <I>rigid/nvt</I> or <I>rigid/npt</I> or <I>rigid/nph</I> or <I>rigid/small</I> or <I>rigid/nve/small</I> or <I>rigid/nvt/small</I> or <I>rigid/npt/small</I> or <I>rigid/nph/small</I> 
+
+<LI>bodystyle = <I>single</I> or <I>molecule</I> or <I>group</I> 
+
+<PRE>  <I>single</I> args = none
+  <I>molecule</I> args = none
+  <I>group</I> args = N groupID1 groupID2 ...
     N = # of groups
-    groupID1, groupID2, ... = list of N group IDs
-</pre>
-<ul class="simple">
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>langevin</em> or <em>temp</em> or <em>iso</em> or <em>aniso</em> or <em>x</em> or <em>y</em> or <em>z</em> or <em>couple</em> or <em>tparam</em> or <em>pchain</em> or <em>dilate</em> or <em>force</em> or <em>torque</em> or <em>infile</em></li>
-</ul>
-<pre class="literal-block">
-<em>langevin</em> values = Tstart Tstop Tperiod seed
+    groupID1, groupID2, ... = list of N group IDs 
+</PRE>
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>langevin</I> or <I>temp</I> or <I>iso</I> or <I>aniso</I> or <I>x</I> or <I>y</I> or <I>z</I> or <I>couple</I> or <I>tparam</I> or <I>pchain</I> or <I>dilate</I> or <I>force</I> or <I>torque</I> or <I>infile</I> 
+
+<PRE>  <I>langevin</I> values = Tstart Tstop Tperiod seed
     Tstart,Tstop = desired temperature at start/stop of run (temperature units)
     Tdamp = temperature damping parameter (time units)
     seed = random number seed to use for white noise (positive integer)
-  <em>temp</em> values = Tstart Tstop Tdamp
+  <I>temp</I> values = Tstart Tstop Tdamp
     Tstart,Tstop = desired temperature at start/stop of run (temperature units)
     Tdamp = temperature damping parameter (time units)
-  <em>iso</em> or <em>aniso</em> values = Pstart Pstop Pdamp
+  <I>iso</I> or <I>aniso</I> values = Pstart Pstop Pdamp
     Pstart,Pstop = scalar external pressure at start/end of run (pressure units)
     Pdamp = pressure damping parameter (time units)
-  <em>x</em> or <em>y</em> or <em>z</em> values = Pstart Pstop Pdamp
+  <I>x</I> or <I>y</I> or <I>z</I> values = Pstart Pstop Pdamp
     Pstart,Pstop = external stress tensor component at start/end of run (pressure units)
     Pdamp = stress damping parameter (time units)
-  <em>couple</em> = <em>none</em> or <em>xyz</em> or <em>xy</em> or <em>yz</em> or <em>xz</em>
-  <em>tparam</em> values = Tchain Titer Torder
+  <I>couple</I> = <I>none</I> or <I>xyz</I> or <I>xy</I> or <I>yz</I> or <I>xz</I>
+  <I>tparam</I> values = Tchain Titer Torder
     Tchain = length of Nose/Hoover thermostat chain
     Titer = number of thermostat iterations performed
     Torder = 3 or 5 = Yoshida-Suzuki integration parameters
-  <em>pchain</em> values = Pchain
+  <I>pchain</I> values = Pchain
     Pchain = length of the Nose/Hoover thermostat chain coupled with the barostat
-  <em>dilate</em> value = dilate-group-ID
+  <I>dilate</I> value = dilate-group-ID
     dilate-group-ID = only dilate atoms in this group due to barostat volume changes
-  <em>force</em> values = M xflag yflag zflag
+  <I>force</I> values = M xflag yflag zflag
     M = which rigid body from 1-Nbody (see asterisk form below)
     xflag,yflag,zflag = off/on if component of center-of-mass force is active
-  <em>torque</em> values = M xflag yflag zflag
+  <I>torque</I> values = M xflag yflag zflag
     M = which rigid body from 1-Nbody (see asterisk form below)
     xflag,yflag,zflag = off/on if component of center-of-mass torque is active
-  <em>infile</em> filename
-    filename = file with per-body values of mass, center-of-mass, moments of inertia
-  <em>mol</em> value = template-ID
-    template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><em>molecule</em></a> command
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 clump rigid single
+  <I>infile</I> filename
+    filename = file with per-body values of mass, center-of-mass, moments of inertia 
+  <I>mol</I> value = template-ID
+    template-ID = ID of molecule template specified in a separate <A HREF = "molecule.html">molecule</A> command 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 clump rigid single
 fix 1 clump rigid/small molecule
 fix 1 clump rigid single force 1 off off on langevin 1.0 1.0 1.0 428984
 fix 1 polychains rigid/nvt molecule temp 1.0 1.0 5.0
 fix 1 polychains rigid molecule force 1*5 off off off force 6*10 off off on
 fix 1 polychains rigid/small molecule langevin 1.0 1.0 1.0 428984
-fix 2 fluid rigid group 3 clump1 clump2 clump3 torque * off off off
+fix 2 fluid rigid group 3 clump1 clump2 clump3 torque * off off off 
 fix 1 rods rigid/npt molecule temp 300.0 300.0 100.0 iso 0.5 0.5 10.0
 fix 1 particles rigid/npt molecule temp 1.0 1.0 5.0 x 0.5 0.5 1.0 z 0.5 0.5 1.0 couple xz
 fix 1 water rigid/nph molecule iso 0.5 0.5 1.0
-fix 1 particles rigid/npt/small molecule temp 1.0 1.0 1.0 iso 0.5 0.5 1.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Treat one or more sets of atoms as independent rigid bodies.  This
+fix 1 particles rigid/npt/small molecule temp 1.0 1.0 1.0 iso 0.5 0.5 1.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Treat one or more sets of atoms as independent rigid bodies.  This
 means that each timestep the total force and torque on each rigid body
 is computed as the sum of the forces and torques on its constituent
 particles.  The coordinates, velocities, and orientations of the atoms
 in each body are then updated so that the body moves and rotates as a
-single entity.</p>
-<p>Examples of large rigid bodies are a colloidal particle, or portions
-of a biomolecule such as a protein.</p>
-<p>Example of small rigid bodies are patchy nanoparticles, such as those
-modeled in <a class="reference internal" href="pair_gran.html#zhang"><span>this paper</span></a> by Sharon Glotzer&#8217;s group, clumps of
+single entity.
+</P>
+<P>Examples of large rigid bodies are a colloidal particle, or portions
+of a biomolecule such as a protein.
+</P>
+<P>Example of small rigid bodies are patchy nanoparticles, such as those
+modeled in <A HREF = "#Zhang">this paper</A> by Sharon Glotzer's group, clumps of
 granular particles, lipid molecules consiting of one or more point
 dipoles connected to other spheroids or ellipsoids, irregular
 particles built from line segments (2d) or triangles (3d), and
 coarse-grain models of nano or colloidal particles consisting of a
-small number of constituent particles.  Note that the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command can also be used to rigidify small
+small number of constituent particles.  Note that the <A HREF = "fix_shake.html">fix
+shake</A> command can also be used to rigidify small
 molecules of 2, 3, or 4 atoms, e.g. water molecules.  That fix treats
-the constituent atoms as point masses.</p>
-<p>These fixes also update the positions and velocities of the atoms in
+the constituent atoms as point masses.
+</P>
+<P>These fixes also update the positions and velocities of the atoms in
 each rigid body via time integration, in the NVE, NVT, NPT, or NPH
-ensemble, as described below.</p>
-<p>There are two main variants of this fix, fix rigid and fix
+ensemble, as described below.  
+</P>
+<P>There are two main variants of this fix, fix rigid and fix
 rigid/small.  The NVE/NVT/NPT/NHT versions belong to one of the two
-variants, as their style names indicate.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Not all of the <em>bodystyle</em> options and keyword/value
-options are available for both the <em>rigid</em> and <em>rigid/small</em> variants.
-See details below.</p>
-</div>
-<p>The <em>rigid</em> variant is typically the best choice for a system with a
+variants, as their style names indicate.  
+</P>
+<P>IMPORTANT NOTE: Not all of the <I>bodystyle</I> options and keyword/value
+options are available for both the <I>rigid</I> and <I>rigid/small</I> variants.
+See details below.
+</P>
+<P>The <I>rigid</I> variant is typically the best choice for a system with a
 small number of large rigid bodies, each of which can extend across
 the domain of many processors.  It operates by creating a single
 global list of rigid bodies, which all processors contribute to.
 MPI_Allreduce operations are performed each timestep to sum the
 contributions from each processor to the force and torque on all the
 bodies.  This operation will not scale well in parallel if large
-numbers of rigid bodies are simulated.</p>
-<p>The <em>rigid/small</em> variant is typically best for a system with a large
+numbers of rigid bodies are simulated.
+</P>
+<P>The <I>rigid/small</I> variant is typically best for a system with a large
 number of small rigid bodies.  Each body is assigned to the atom
 closest to the geometrical center of the body.  The fix operates using
 local lists of rigid bodies owned by each processor and information is
 exchanged and summed via local communication between neighboring
-processors when ghost atom info is accumlated.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">To use <em>rigid/small</em> the ghost atom cutoff must be
+processors when ghost atom info is accumlated.
+</P>
+<P>IMPORTANT NOTE: To use <I>rigid/small</I> the ghost atom cutoff must be
 large enough to span the distance between the atom that owns the body
 and every other atom in the body.  This distance value is printed out
 when the rigid bodies are defined.  If the
-<a class="reference internal" href="pair_style.html"><em>pair_style</em></a> cutoff plus neighbor skin does not span
-this distance, then you should use the <a class="reference internal" href="comm_modify.html"><em>comm_modify cutoff</em></a> command with a setting epsilon larger than
-the distance.</p>
-</div>
-<p>Which of the two variants is faster for a particular problem is hard
+<A HREF = "pair_style.html">pair_style</A> cutoff plus neighbor skin does not span
+this distance, then you should use the <A HREF = "comm_modify.html">comm_modify
+cutoff</A> command with a setting epsilon larger than
+the distance.
+</P>
+<P>Which of the two variants is faster for a particular problem is hard
 to predict.  The best way to decide is to perform a short test run.
 Both variants should give identical numerical answers for short runs.
 Long runs should give statistically similar results, but round-off
-differences may accumulate to produce divergent trajectories.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">You should not update the atoms in rigid bodies via
-other time-integration fixes (e.g. <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">nvt</span></code>, <code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">npt</span></code>), or you will be integrating
+differences may accumulate to produce divergent trajectories.
+</P>
+<P>IMPORTANT NOTE: You should not update the atoms in rigid bodies via
+other time-integration fixes (e.g. <A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nvt.html">fix
+nvt</A>, <A HREF = "fix_npt.html">fix npt</A>), or you will be integrating
 their motion more than once each timestep.  When performing a hybrid
 simulation with some atoms in rigid bodies, and some not, a separate
-time integration fix like <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> or <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> should be used for the non-rigid particles.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">These fixes are overkill if you simply want to hold a
+time integration fix like <A HREF = "fix_nve.html">fix nve</A> or <A HREF = "fix_nh.html">fix
+nvt</A> should be used for the non-rigid particles.
+</P>
+<P>IMPORTANT NOTE: These fixes are overkill if you simply want to hold a
 collection of atoms stationary or have them move with a constant
 velocity.  A simpler way to hold atoms stationary is to not include
-those atoms in your time integration fix.  E.g. use &#8220;fix 1 mobile nve&#8221;
-instead of &#8220;fix 1 all nve&#8221;, where &#8220;mobile&#8221; is the group of atoms that
+those atoms in your time integration fix.  E.g. use "fix 1 mobile nve"
+instead of "fix 1 all nve", where "mobile" is the group of atoms that
 you want to move.  You can move atoms with a constant velocity by
-assigning them an initial velocity (via the <a class="reference internal" href="velocity.html"><em>velocity</em></a>
-command), setting the force on them to 0.0 (via the <a class="reference internal" href="fix_setforce.html"><em>fix setforce</em></a> command), and integrating them as usual
-(e.g. via the <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> command).</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The aggregate properties of each rigid body are
+assigning them an initial velocity (via the <A HREF = "velocity.html">velocity</A>
+command), setting the force on them to 0.0 (via the <A HREF = "fix_setforce.html">fix
+setforce</A> command), and integrating them as usual
+(e.g. via the <A HREF = "fix_nve.html">fix nve</A> command).
+</P>
+<P>IMPORTANT NOTE: The aggregate properties of each rigid body are
 calculated one time at the start of the first simulation run after
 this fix is specified.  The properties include the position and
 velocity of the center-of-mass of the body, its moments of inertia,
 and its angular momentum.  This is done using the properties of the
 constituent atoms of the body at that point in time (or see the
-<em>infile</em> keyword option).  Thereafter, changing properties of
-individual atoms in the body will have no effect on a rigid body&#8217;s
-dynamics, unless they effect the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a>
+<I>infile</I> keyword option).  Thereafter, changing properties of
+individual atoms in the body will have no effect on a rigid body's
+dynamics, unless they effect the <A HREF = "pair_style.html">pair_style</A>
 interactions that individual particles are part of.  For example, you
 might think you could displace the atoms in a body or add a large
 velocity to each atom in a body to make it move in a desired direction
-before a 2nd run is performed, using the <a class="reference internal" href="set.html"><em>set</em></a> or
-<a class="reference internal" href="displace_atoms.html"><em>displace_atoms</em></a> or <a class="reference internal" href="velocity.html"><em>velocity</em></a>
+before a 2nd run is performed, using the <A HREF = "set.html">set</A> or
+<A HREF = "displace_atoms.html">displace_atoms</A> or <A HREF = "velocity.html">velocity</A>
 command.  But these commands will not affect the internal attributes
 of the body, and the position and velocity or individual atoms in the
-body will be reset when time integration starts.</p>
-</div>
-<hr class="docutils" />
-<p>Each rigid body must have two or more atoms.  An atom can belong to at
+body will be reset when time integration starts.
+</P>
+<HR>
+
+<P>Each rigid body must have two or more atoms.  An atom can belong to at
 most one rigid body.  Which atoms are in which bodies can be defined
-via several options.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">With fix rigid/small, which requires bodystyle
-<em>molecule</em>, you can define a system that has no rigid bodies
-initially.  This is useful when you are using the <em>mol</em> keyword in
+via several options.
+</P>
+<P>IMPORTANT NOTE: With fix rigid/small, which requires bodystyle
+<I>molecule</I>, you can define a system that has no rigid bodies
+initially.  This is useful when you are using the <I>mol</I> keyword in
 conjunction with another fix that is adding rigid bodies on-the-fly,
-such as <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a> or <a class="reference internal" href="fix_pour.html"><em>fix pour</em></a>.</p>
-</div>
-<p>For bodystyle <em>single</em> the entire fix group of atoms is treated as one
+such as <A HREF = "fix_deposit.html">fix deposit</A> or <A HREF = "fix_pour.html">fix pour</A>.
+</P>
+<P>For bodystyle <I>single</I> the entire fix group of atoms is treated as one
 rigid body.  This option is only allowed for fix rigid and its
-sub-styles.</p>
-<p>For bodystyle <em>molecule</em>, each set of atoms in the fix group with a
+sub-styles.
+</P>
+<P>For bodystyle <I>molecule</I>, each set of atoms in the fix group with a
 different molecule ID is treated as a rigid body.  This option is
 allowed for fix rigid and fix rigid/small, and their sub-styles.  Note
 that atoms with a molecule ID = 0 will be treated as a single rigid
 body.  For a system with atomic solvent (typically this is atoms with
 molecule ID = 0) surrounding rigid bodies, this may not be what you
 want.  Thus you should be careful to use a fix group that only
-includes atoms you want to be part of rigid bodies.</p>
-<p>For bodystyle <em>group</em>, each of the listed groups is treated as a
+includes atoms you want to be part of rigid bodies.
+</P>
+<P>For bodystyle <I>group</I>, each of the listed groups is treated as a
 separate rigid body.  Only atoms that are also in the fix group are
 included in each rigid body.  This option is only allowed for fix
-rigid and its sub-styles.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">To compute the initial center-of-mass position and
+rigid and its sub-styles.
+</P>
+<P>IMPORTANT NOTE: To compute the initial center-of-mass position and
 other properties of each rigid body, the image flags for each atom in
-the body are used to &#8220;unwrap&#8221; the atom coordinates.  Thus you must
+the body are used to "unwrap" the atom coordinates.  Thus you must
 insure that these image flags are consistent so that the unwrapping
 creates a valid rigid body (one where the atoms are close together),
 particularly if the atoms in a single rigid body straddle a periodic
 boundary.  This means the input data file or restart file must define
 the image flags for each atom consistently or that you have used the
-<a class="reference internal" href="set.html"><em>set</em></a> command to specify them correctly.  If a dimension is
+<A HREF = "set.html">set</A> command to specify them correctly.  If a dimension is
 non-periodic then the image flag of each atom must be 0 in that
-dimension, else an error is generated.</p>
-</div>
-<p>The <em>force</em> and <em>torque</em> keywords discussed next are only allowed for
-fix rigid and its sub-styles.</p>
-<p>By default, each rigid body is acted on by other atoms which induce an
+dimension, else an error is generated.
+</P>
+<P>The <I>force</I> and <I>torque</I> keywords discussed next are only allowed for
+fix rigid and its sub-styles.
+</P>
+<P>By default, each rigid body is acted on by other atoms which induce an
 external force and torque on its center of mass, causing it to
 translate and rotate.  Components of the external center-of-mass force
-and torque can be turned off by the <em>force</em> and <em>torque</em> keywords.
+and torque can be turned off by the <I>force</I> and <I>torque</I> keywords.
 This may be useful if you wish a body to rotate but not translate, or
 vice versa, or if you wish it to rotate or translate continuously
 unaffected by interactions with other particles.  Note that if you
 expect a rigid body not to move or rotate by using these keywords, you
 must insure its initial center-of-mass translational or angular
 velocity is 0.0.  Otherwise the initial translational or angular
-momentum the body has will persist.</p>
-<p>An xflag, yflag, or zflag set to <em>off</em> means turn off the component of
-force of torque in that dimension.  A setting of <em>on</em> means turn on
+momentum the body has will persist.
+</P>
+<P>An xflag, yflag, or zflag set to <I>off</I> means turn off the component of
+force of torque in that dimension.  A setting of <I>on</I> means turn on
 the component, which is the default.  Which rigid body(s) the settings
-apply to is determined by the first argument of the <em>force</em> and
-<em>torque</em> keywords.  It can be an integer M from 1 to Nbody, where
+apply to is determined by the first argument of the <I>force</I> and
+<I>torque</I> keywords.  It can be an integer M from 1 to Nbody, where
 Nbody is the number of rigid bodies defined.  A wild-card asterisk can
 be used in place of, or in conjunction with, the M argument to set the
-flags for multiple rigid bodies.  This takes the form &#8220;*&#8221; or &#8220;<em>n&#8221; or
-&#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N = the number of rigid bodies, then an asterisk
+flags for multiple rigid bodies.  This takes the form "*" or "*n" or
+"n*" or "m*n".  If N = the number of rigid bodies, then an asterisk
 with no numeric values means all bodies from 1 to N.  A leading
 asterisk means all bodies from 1 to n (inclusive).  A trailing
 asterisk means all bodies from n to N (inclusive).  A middle asterisk
 means all types from m to n (inclusive).  Note that you can use the
-<em>force</em> or <em>torque</em> keywords as many times as you like.  If a
+<I>force</I> or <I>torque</I> keywords as many times as you like.  If a
 particular rigid body has its component flags set multiple times, the
-settings from the final keyword are used.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">For computational efficiency, you may wish to turn off
+settings from the final keyword are used.
+</P>
+<P>IMPORTANT NOTE: For computational efficiency, you may wish to turn off
 pairwise and bond interactions within each rigid body, as they no
-longer contribute to the motion.  The <a class="reference internal" href="neigh_modify.html"><em>neigh_modify exclude</em></a> and <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a>
+longer contribute to the motion.  The <A HREF = "neigh_modify.html">neigh_modify
+exclude</A> and <A HREF = "delete_bonds.html">delete_bonds</A>
 commands are used to do this.  If the rigid bodies have strongly
 overalapping atoms, you may need to turn off these interactions to
 avoid numerical problems due to large equal/opposite intra-body forces
-swamping the contribution of small inter-body forces.</p>
-</div>
-<p>For computational efficiency, you should typically define one fix
+swamping the contribution of small inter-body forces.
+</P>
+<P>For computational efficiency, you should typically define one fix
 rigid or fix rigid/small command which includes all the desired rigid
 bodies.  LAMMPS will allow multiple rigid fixes to be defined, but it
-is more expensive.</p>
-<hr class="docutils" />
-<p>The constituent particles within a rigid body can be point particles
+is more expensive.
+</P>
+<HR>
+
+<P>The constituent particles within a rigid body can be point particles
 (the default in LAMMPS) or finite-size particles, such as spheres or
-ellipsoids or line segments or triangles.  See the <a class="reference internal" href="atom_style.html"><em>atom_style sphere and ellipsoid and line and tri</em></a> commands for more
+ellipsoids or line segments or triangles.  See the <A HREF = "atom_style.html">atom_style sphere
+and ellipsoid and line and tri</A> commands for more
 details on these kinds of particles.  Finite-size particles contribute
 differently to the moment of inertia of a rigid body than do point
 particles.  Finite-size particles can also experience torque (e.g. due
-to <a class="reference internal" href="pair_gran.html"><em>frictional granular interactions</em></a>) and have an
-orientation.  These contributions are accounted for by these fixes.</p>
-<p>Forces between particles within a body do not contribute to the
+to <A HREF = "pair_gran.html">frictional granular interactions</A>) and have an
+orientation.  These contributions are accounted for by these fixes.
+</P>
+<P>Forces between particles within a body do not contribute to the
 external force or torque on the body.  Thus for computational
 efficiency, you may wish to turn off pairwise and bond interactions
-between particles within each rigid body.  The <a class="reference internal" href="neigh_modify.html"><em>neigh_modify exclude</em></a> and <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a>
+between particles within each rigid body.  The <A HREF = "neigh_modify.html">neigh_modify
+exclude</A> and <A HREF = "delete_bonds.html">delete_bonds</A>
 commands are used to do this.  For finite-size particles this also
 means the particles can be highly overlapped when creating the rigid
-body.</p>
-<hr class="docutils" />
-<p>The <em>rigid</em> and <em>rigid/small</em> and <em>rigid/nve</em> styles perform constant
-NVE time integration.  The only difference is that the <em>rigid</em> and
-<em>rigid/small</em> styles use an integration technique based on Richardson
-iterations.  The <em>rigid/nve</em> style uses the methods described in the
-paper by <a class="reference internal" href="#miller"><span>Miller</span></a>, which are thought to provide better energy
-conservation than an iterative approach.</p>
-<p>The <em>rigid/nvt</em> and <em>rigid/nvt/small</em> styles performs constant NVT
-integration using a Nose/Hoover thermostat with chains as described
-originally in <a class="reference internal" href="#hoover"><span>(Hoover)</span></a> and <a class="reference internal" href="#martyna"><span>(Martyna)</span></a>, which
-thermostats both the translational and rotational degrees of freedom
-of the rigid bodies.  The rigid-body algorithm used by <em>rigid/nvt</em>
-is described in the paper by <a class="reference internal" href="#kamberaj"><span>Kamberaj</span></a>.</p>
-<p>The <em>rigid/npt</em> and <em>rigid/nph</em> (and their /small counterparts) styles
-perform constant NPT or NPH integration using a Nose/Hoover barostat
-with chains.  For the NPT case, the same Nose/Hoover thermostat is also
-used as with <em>rigid/nvt</em>.</p>
-<p>The barostat parameters are specified using one or more of the <em>iso</em>,
-<em>aniso</em>, <em>x</em>, <em>y</em>, <em>z</em> and <em>couple</em> keywords.  These keywords give you
+body.
+</P>
+<HR>
+
+<P>The <I>rigid</I> and <I>rigid/small</I> and <I>rigid/nve</I> styles perform constant
+NVE time integration.  The only difference is that the <I>rigid</I> and
+<I>rigid/small</I> styles use an integration technique based on Richardson
+iterations.  The <I>rigid/nve</I> style uses the methods described in the
+paper by <A HREF = "#Miller">Miller</A>, which are thought to provide better energy
+conservation than an iterative approach.
+</P>
+<P>The <I>rigid/nvt</I> and <I>rigid/nvt/small</I> styles performs constant NVT 
+integration using a Nose/Hoover thermostat with chains as described 
+originally in <A HREF = "#Hoover">(Hoover)</A> and <A HREF = "#Martyna">(Martyna)</A>, which 
+thermostats both the translational and rotational degrees of freedom 
+of the rigid bodies.  The rigid-body algorithm used by <I>rigid/nvt</I> 
+is described in the paper by <A HREF = "#Kamberaj">Kamberaj</A>.
+</P>
+<P>The <I>rigid/npt</I> and <I>rigid/nph</I> (and their /small counterparts) styles 
+perform constant NPT or NPH integration using a Nose/Hoover barostat 
+with chains.  For the NPT case, the same Nose/Hoover thermostat is also 
+used as with <I>rigid/nvt</I>.
+</P>
+<P>The barostat parameters are specified using one or more of the <I>iso</I>,
+<I>aniso</I>, <I>x</I>, <I>y</I>, <I>z</I> and <I>couple</I> keywords.  These keywords give you
 the ability to specify 3 diagonal components of the external stress
 tensor, and to couple these components together so that the dimensions
 they represent are varied together during a constant-pressure
 simulation.  The effects of these keywords are similar to those
-defined in <a class="reference internal" href="fix_nh.html"><em>fix npt/nph</em></a></p>
-<div class="admonition note">
-<p class="first admonition-title">Note</p>
-<p class="last">Currently the <em>rigid/npt</em> and <em>rigid/nph</em> (and their /small
-counterparts) styles do not support triclinic (non-orthongonal) boxes.</p>
-</div>
-<p>The target pressures for each of the 6 components of the stress tensor
-can be specified independently via the <em>x</em>, <em>y</em>, <em>z</em> keywords, which
+defined in <A HREF = "fix_nh.html">fix npt/nph</A>
+</P>
+<P>NOTE: Currently the <I>rigid/npt</I> and <I>rigid/nph</I> (and their /small 
+counterparts) styles do not support triclinic (non-orthongonal) boxes.
+</P>
+<P>The target pressures for each of the 6 components of the stress tensor
+can be specified independently via the <I>x</I>, <I>y</I>, <I>z</I> keywords, which
 correspond to the 3 simulation box dimensions.  For each component,
 the external pressure or tensor component at each timestep is a ramped
-value during the run from <em>Pstart</em> to <em>Pstop</em>. If a target pressure is
+value during the run from <I>Pstart</I> to <I>Pstop</I>. If a target pressure is
 specified for a component, then the corresponding box dimension will
-change during a simulation.  For example, if the <em>y</em> keyword is used,
+change during a simulation.  For example, if the <I>y</I> keyword is used,
 the y-box length will change.  A box dimension will not change if that
 component is not specified, although you have the option to change
-that dimension via the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> command.</p>
-<p>For all barostat keywords, the <em>Pdamp</em> parameter operates like the
-<em>Tdamp</em> parameter, determining the time scale on which pressure is
+that dimension via the <A HREF = "fix_deform.html">fix deform</A> command.
+</P>
+<P>For all barostat keywords, the <I>Pdamp</I> parameter operates like the
+<I>Tdamp</I> parameter, determining the time scale on which pressure is
 relaxed.  For example, a value of 10.0 means to relax the pressure in
 a timespan of (roughly) 10 time units (e.g. tau or fmsec or psec - see
-the <a class="reference internal" href="units.html"><em>units</em></a> command).</p>
-<p>Regardless of what atoms are in the fix group (the only atoms which
+the <A HREF = "units.html">units</A> command).
+</P>
+<P>Regardless of what atoms are in the fix group (the only atoms which
 are time integrated), a global pressure or stress tensor is computed
 for all atoms.  Similarly, when the size of the simulation box is
 changed, all atoms are re-scaled to new positions, unless the keyword
-<em>dilate</em> is specified with a <em>dilate-group-ID</em> for a group that
+<I>dilate</I> is specified with a <I>dilate-group-ID</I> for a group that
 represents a subset of the atoms.  This can be useful, for example, to
 leave the coordinates of atoms in a solid substrate unchanged and
 controlling the pressure of a surrounding fluid.  Another example is a
@@ -482,94 +372,101 @@ barostat is only coupled with the rigid bodies.  This option should be
 used with care, since it can be unphysical to dilate some atoms and
 not others, because it can introduce large, instantaneous
 displacements between a pair of atoms (one dilated, one not) that are
-far from the dilation origin.</p>
-<p>The <em>couple</em> keyword allows two or three of the diagonal components of
-the pressure tensor to be &#8220;coupled&#8221; together.  The value specified
-with the keyword determines which are coupled.  For example, <em>xz</em>
-means the <em>Pxx</em> and <em>Pzz</em> components of the stress tensor are coupled.
-<em>Xyz</em> means all 3 diagonal components are coupled.  Coupling means two
+far from the dilation origin.
+</P>
+<P>The <I>couple</I> keyword allows two or three of the diagonal components of
+the pressure tensor to be "coupled" together.  The value specified
+with the keyword determines which are coupled.  For example, <I>xz</I>
+means the <I>Pxx</I> and <I>Pzz</I> components of the stress tensor are coupled.
+<I>Xyz</I> means all 3 diagonal components are coupled.  Coupling means two
 things: the instantaneous stress will be computed as an average of the
 corresponding diagonal components, and the coupled box dimensions will
 be changed together in lockstep, meaning coupled dimensions will be
 dilated or contracted by the same percentage every timestep.  The
-<em>Pstart</em>, <em>Pstop</em>, <em>Pdamp</em> parameters for any coupled dimensions must
-be identical.  <em>Couple xyz</em> can be used for a 2d simulation; the <em>z</em>
-dimension is simply ignored.</p>
-<p>The <em>iso</em> and <em>aniso</em> keywords are simply shortcuts that are
-equivalent to specifying several other keywords together.</p>
-<p>The keyword <em>iso</em> means couple all 3 diagonal components together when
+<I>Pstart</I>, <I>Pstop</I>, <I>Pdamp</I> parameters for any coupled dimensions must
+be identical.  <I>Couple xyz</I> can be used for a 2d simulation; the <I>z</I>
+dimension is simply ignored.
+</P>
+<P>The <I>iso</I> and <I>aniso</I> keywords are simply shortcuts that are
+equivalent to specifying several other keywords together.
+</P>
+<P>The keyword <I>iso</I> means couple all 3 diagonal components together when
 pressure is computed (hydrostatic pressure), and dilate/contract the
-dimensions together.  Using &#8220;iso Pstart Pstop Pdamp&#8221; is the same as
-specifying these 4 keywords:</p>
-<div class="highlight-python"><div class="highlight"><pre>x Pstart Pstop Pdamp
+dimensions together.  Using "iso Pstart Pstop Pdamp" is the same as
+specifying these 4 keywords:
+</P>
+<PRE>x Pstart Pstop Pdamp
 y Pstart Pstop Pdamp
 z Pstart Pstop Pdamp
-couple xyz
-</pre></div>
-</div>
-<p>The keyword <em>aniso</em> means <em>x</em>, <em>y</em>, and <em>z</em> dimensions are controlled
-independently using the <em>Pxx</em>, <em>Pyy</em>, and <em>Pzz</em> components of the
+couple xyz 
+</PRE>
+<P>The keyword <I>aniso</I> means <I>x</I>, <I>y</I>, and <I>z</I> dimensions are controlled
+independently using the <I>Pxx</I>, <I>Pyy</I>, and <I>Pzz</I> components of the
 stress tensor as the driving forces, and the specified scalar external
-pressure.  Using &#8220;aniso Pstart Pstop Pdamp&#8221; is the same as specifying
-these 4 keywords:</p>
-<div class="highlight-python"><div class="highlight"><pre>x Pstart Pstop Pdamp
+pressure.  Using "aniso Pstart Pstop Pdamp" is the same as specifying
+these 4 keywords:
+</P>
+<PRE>x Pstart Pstop Pdamp
 y Pstart Pstop Pdamp
 z Pstart Pstop Pdamp
-couple none
-</pre></div>
-</div>
-<hr class="docutils" />
-<p>The keyword/value option pairs are used in the following ways.</p>
-<p>The <em>langevin</em> and <em>temp</em> and <em>tparam</em> keywords perform thermostatting
+couple none 
+</PRE>
+<HR>
+
+<P>The keyword/value option pairs are used in the following ways.
+</P>
+<P>The <I>langevin</I> and <I>temp</I> and <I>tparam</I> keywords perform thermostatting
 of the rigid bodies, altering both their translational and rotational
-degrees of freedom.  What is meant by &#8220;temperature&#8221; of a collection of
+degrees of freedom.  What is meant by "temperature" of a collection of
 rigid bodies and how it can be monitored via the fix output is
-discussed below.</p>
-<p>The <em>langevin</em> keyword applies a Langevin thermostat to the constant
-NVE time integration performed by either the <em>rigid</em> or <em>rigid/small</em>
-or <em>rigid/nve</em> styles.  It cannot be used with the <em>rigid/nvt</em> style.
+discussed below.
+</P>
+<P>The <I>langevin</I> keyword applies a Langevin thermostat to the constant
+NVE time integration performed by either the <I>rigid</I> or <I>rigid/small</I>
+or <I>rigid/nve</I> styles.  It cannot be used with the <I>rigid/nvt</I> style.
 The desired temperature at each timestep is a ramped value during the
-run from <em>Tstart</em> to <em>Tstop</em>.  The <em>Tdamp</em> parameter is specified in
+run from <I>Tstart</I> to <I>Tstop</I>.  The <I>Tdamp</I> parameter is specified in
 time units and determines how rapidly the temperature is relaxed.  For
 example, a value of 100.0 means to relax the temperature in a timespan
 of (roughly) 100 time units (tau or fmsec or psec - see the
-<a class="reference internal" href="units.html"><em>units</em></a> command).  The random # <em>seed</em> must be a positive
-integer.</p>
-<p>The way that Langevin thermostatting operates is explained on the <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> doc page.  If you wish to simply viscously
+<A HREF = "units.html">units</A> command).  The random # <I>seed</I> must be a positive
+integer.
+</P>
+<P>The way that Langevin thermostatting operates is explained on the <A HREF = "fix_langevin.html">fix
+langevin</A> doc page.  If you wish to simply viscously
 damp the rotational motion without thermostatting, you can set
-<em>Tstart</em> and <em>Tstop</em> to 0.0, which means only the viscous drag term in
+<I>Tstart</I> and <I>Tstop</I> to 0.0, which means only the viscous drag term in
 the Langevin thermostat will be applied.  See the discussion on the
-<code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">viscous</span></code> doc page for details.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">When the <em>langevin</em> keyword is used with fix rigid
+<A HREF = "doc/fix_viscous.html">fix viscous</A> doc page for details.
+</P>
+<P>IMPORTANT NOTE: When the <I>langevin</I> keyword is used with fix rigid
 versus fix rigid/small, different dynamics will result for parallel
 runs.  This is because of the way random numbers are used in the two
 cases.  The dynamics for the two cases should be statistically
-similar, but will not be identical, even for a single timestep.</p>
-</div>
-<p>The <em>temp</em> and <em>tparam</em> keywords apply a Nose/Hoover thermostat to the
-NVT time integration performed by the <em>rigid/nvt</em> style.  They cannot
-be used with the <em>rigid</em> or <em>rigid/small</em> or <em>rigid/nve</em> styles.  The
+similar, but will not be identical, even for a single timestep.
+</P>
+<P>The <I>temp</I> and <I>tparam</I> keywords apply a Nose/Hoover thermostat to the
+NVT time integration performed by the <I>rigid/nvt</I> style.  They cannot
+be used with the <I>rigid</I> or <I>rigid/small</I> or <I>rigid/nve</I> styles.  The
 desired temperature at each timestep is a ramped value during the run
-from <em>Tstart</em> to <em>Tstop</em>.  The <em>Tdamp</em> parameter is specified in time
+from <I>Tstart</I> to <I>Tstop</I>.  The <I>Tdamp</I> parameter is specified in time
 units and determines how rapidly the temperature is relaxed.  For
 example, a value of 100.0 means to relax the temperature in a timespan
 of (roughly) 100 time units (tau or fmsec or psec - see the
-<a class="reference internal" href="units.html"><em>units</em></a> command).</p>
-<p>Nose/Hoover chains are used in conjunction with this thermostat.  The
-<em>tparam</em> keyword can optionally be used to change the chain settings
-used.  <em>Tchain</em> is the number of thermostats in the Nose Hoover chain.
-This value, along with <em>Tdamp</em> can be varied to dampen undesirable
+<A HREF = "units.html">units</A> command).
+</P>
+<P>Nose/Hoover chains are used in conjunction with this thermostat.  The
+<I>tparam</I> keyword can optionally be used to change the chain settings
+used.  <I>Tchain</I> is the number of thermostats in the Nose Hoover chain.
+This value, along with <I>Tdamp</I> can be varied to dampen undesirable
 oscillations in temperature that can occur in a simulation.  As a rule
 of thumb, increasing the chain length should lead to smaller
-oscillations. The keyword <em>pchain</em> specifies the number of
+oscillations. The keyword <I>pchain</I> specifies the number of
 thermostats in the chain thermostatting the barostat degrees of
-freedom.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">There are alternate ways to thermostat a system of
-rigid bodies.  You can use <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> to treat
+freedom. 
+</P>
+<P>IMPORTANT NOTE: There are alternate ways to thermostat a system of
+rigid bodies.  You can use <A HREF = "fix_langevin.html">fix langevin</A> to treat
 the individual particles in the rigid bodies as effectively immersed
 in an implicit solvent, e.g. a Brownian dynamics model.  For hybrid
 systems with both rigid bodies and solvent particles, you can
@@ -578,28 +475,33 @@ bodies by appropriate choice of groups in the compute and fix commands
 for temperature and thermostatting.  The solvent interactions with the
 rigid bodies should then effectively thermostat the rigid body
 temperature as well without use of the Langevin or Nose/Hoover options
-associated with the fix rigid commands.</p>
-</div>
-<hr class="docutils" />
-<p>The <em>mol</em> keyword can only be used with fix rigid/small.  It must be
-used when other commands, such as <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a> or
-<a class="reference internal" href="fix_pour.html"><em>fix pour</em></a>, add rigid bodies on-the-fly during a
-simulation.  You specify a <em>template-ID</em> previously defined using the
-<a class="reference internal" href="molecule.html"><em>molecule</em></a> command, which reads a file that defines the
-molecule.  You must use the same <em>template-ID</em> that the other fix
+associated with the fix rigid commands.
+</P>
+<HR>
+
+<P>The <I>mol</I> keyword can only be used with fix rigid/small.  It must be
+used when other commands, such as <A HREF = "fix_deposit.html">fix deposit</A> or
+<A HREF = "fix_pour.html">fix pour</A>, add rigid bodies on-the-fly during a
+simulation.  You specify a <I>template-ID</I> previously defined using the
+<A HREF = "molecule.html">molecule</A> command, which reads a file that defines the
+molecule.  You must use the same <I>template-ID</I> that the other fix
 which is adding rigid bodies uses.  The coordinates, atom types, atom
 diameters, center-of-mass, and moments of inertia can be specified in
-the molecule file.  See the <a class="reference internal" href="molecule.html"><em>molecule</em></a> command for
+the molecule file.  See the <A HREF = "molecule.html">molecule</A> command for
 details.  The only settings required to be in this file are the
 coordinates and types of atoms in the molecule, in which case the
-molecule command calculates the other quantities itself.</p>
-<p>Note that these other fixes create new rigid bodies, in addition to
-those defined initially by this fix via the <em>bodystyle</em> setting.</p>
-<p>Also note that when using the <em>mol</em> keyword, extra restart information
+molecule command calculates the other quantities itself.
+</P>
+<P>Note that these other fixes create new rigid bodies, in addition to
+those defined initially by this fix via the <I>bodystyle</I> setting.
+</P>
+<P>Also note that when using the <I>mol</I> keyword, extra restart information
 about all rigid bodies is written out whenever a restart file is
-written out.  See the IMPORTANT NOTE in the next section for details.</p>
-<hr class="docutils" />
-<p>The <em>infile</em> keyword allows a file of rigid body attributes to be read
+written out.  See the IMPORTANT NOTE in the next section for details.
+</P>
+<HR>
+
+<P>The <I>infile</I> keyword allows a file of rigid body attributes to be read
 in from a file, rather then having LAMMPS compute them.  There are 5
 such attributes: the total mass of the rigid body, its center-of-mass
 position, its 6 moments of inertia, its center-of-mass velocity, and
@@ -610,308 +512,303 @@ rigid bodies consisting of finite-size particles which overlap each
 other, LAMMPS will ignore the overlaps when computing these 4
 attributes.  The amount of error this induces depends on the amount of
 overlap.  To avoid this issue, the values can be pre-computed
-(e.g. using Monte Carlo integration).</p>
-<p>The format of the file is as follows.  Note that the file does not
+(e.g. using Monte Carlo integration).
+</P>
+<P>The format of the file is as follows.  Note that the file does not
 have to list attributes for every rigid body integrated by fix rigid.
 Only bodies which the file specifies will have their computed
 attributes overridden.  The file can contain initial blank lines or
-comment lines starting with &#8220;#&#8221; which are ignored.  The first
+comment lines starting with "#" which are ignored.  The first
 non-blank, non-comment line should list N = the number of lines to
-follow.  The N successive lines contain the following information:</p>
-<div class="highlight-python"><div class="highlight"><pre>ID1 masstotal xcm ycm zcm ixx iyy izz ixy ixz iyz vxcm vycm vzcm lx ly lz ixcm iycm izcm
+follow.  The N successive lines contain the following information:
+</P>
+<PRE>ID1 masstotal xcm ycm zcm ixx iyy izz ixy ixz iyz vxcm vycm vzcm lx ly lz ixcm iycm izcm
 ID2 masstotal xcm ycm zcm ixx iyy izz ixy ixz iyz vxcm vycm vzcm lx ly lz ixcm iycm izcm
 ...
-IDN masstotal xcm ycm zcm ixx iyy izz ixy ixz iyz vxcm vycm vzcm lx ly lz ixcm iycm izcm
-</pre></div>
-</div>
-<p>The rigid body IDs are all positive integers.  For the <em>single</em>
-bodystyle, only an ID of 1 can be used.  For the <em>group</em> bodystyle,
+IDN masstotal xcm ycm zcm ixx iyy izz ixy ixz iyz vxcm vycm vzcm lx ly lz ixcm iycm izcm 
+</PRE>
+<P>The rigid body IDs are all positive integers.  For the <I>single</I>
+bodystyle, only an ID of 1 can be used.  For the <I>group</I> bodystyle,
 IDs from 1 to Ng can be used where Ng is the number of specified
-groups.  For the <em>molecule</em> bodystyle, use the molecule ID for the
-atoms in a specific rigid body as the rigid body ID.</p>
-<p>The masstotal and center-of-mass coordinates (xcm,ycm,zcm) are
+groups.  For the <I>molecule</I> bodystyle, use the molecule ID for the
+atoms in a specific rigid body as the rigid body ID.
+</P>
+<P>The masstotal and center-of-mass coordinates (xcm,ycm,zcm) are
 self-explanatory.  The center-of-mass should be consistent with what
 is calculated for the position of the rigid body with all its atoms
 unwrapped by their respective image flags.  If this produces a
 center-of-mass that is outside the simulation box, LAMMPS wraps it
-back into the box.</p>
-<p>The 6 moments of inertia (ixx,iyy,izz,ixy,ixz,iyz) should be the
+back into the box.
+</P>
+<P>The 6 moments of inertia (ixx,iyy,izz,ixy,ixz,iyz) should be the
 values consistent with the current orientation of the rigid body
 around its center of mass.  The values are with respect to the
 simulation box XYZ axes, not with respect to the prinicpal axes of the
-rigid body itself.  LAMMPS performs the latter calculation internally.</p>
-<p>The (vxcm,vycm,vzcm) values are the velocity of the center of mass.
+rigid body itself.  LAMMPS performs the latter calculation internally.
+</P>
+<P>The (vxcm,vycm,vzcm) values are the velocity of the center of mass.
 The (lx,ly,lz) values are the angular momentum of the body.  The
 (vxcm,vycm,vzcm) and (lx,ly,lz) values can simply be set to 0 if you
-wish the body to have no initial motion.</p>
-<p>The (ixcm,iycm,izcm) values are the image flags of the center of mass
+wish the body to have no initial motion.
+</P>
+<P>The (ixcm,iycm,izcm) values are the image flags of the center of mass
 of the body.  For periodic dimensions, they specify which image of the
 simulation box the body is considered to be in.  An image of 0 means
 it is inside the box as defined.  A value of 2 means add 2 box lengths
 to get the true value.  A value of -1 means subtract 1 box length to
 get the true value.  LAMMPS updates these flags as the rigid bodies
-cross periodic boundaries during the simulation.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you use the <em>infile</em> or <em>mol</em> keywords and write
+cross periodic boundaries during the simulation.
+</P>
+<P>IMPORTANT NOTE: If you use the <I>infile</I> or <I>mol</I> keywords and write
 restart files during a simulation, then each time a restart file is
 written, the fix also write an auxiliary restart file with the name
-rfile.rigid, where &#8220;rfile&#8221; is the name of the restart file,
+rfile.rigid, where "rfile" is the name of the restart file,
 e.g. tmp.restart.10000 and tmp.restart.10000.rigid.  This auxiliary
 file is in the same format described above.  Thus it can be used in a
 new input script that restarts the run and re-specifies a rigid fix
-using an <em>infile</em> keyword and the appropriate filename.  Note that the
+using an <I>infile</I> keyword and the appropriate filename.  Note that the
 auxiliary file will contain one line for every rigid body, even if the
-original file only listed a subset of the rigid bodies.</p>
-</div>
-<hr class="docutils" />
-<p>If you use a <a class="reference internal" href="compute.html"><em>temperature compute</em></a> with a group that
+original file only listed a subset of the rigid bodies.
+</P>
+<HR>
+
+<P>If you use a <A HREF = "compute.html">temperature compute</A> with a group that
 includes particles in rigid bodies, the degrees-of-freedom removed by
 each rigid body are accounted for in the temperature (and pressure)
 computation, but only if the temperature group includes all the
-particles in a particular rigid body.</p>
-<p>A 3d rigid body has 6 degrees of freedom (3 translational, 3
+particles in a particular rigid body.
+</P>
+<P>A 3d rigid body has 6 degrees of freedom (3 translational, 3
 rotational), except for a collection of point particles lying on a
 straight line, which has only 5, e.g a dimer.  A 2d rigid body has 3
-degrees of freedom (2 translational, 1 rotational).</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">You may wish to explicitly subtract additional
-degrees-of-freedom if you use the <em>force</em> and <em>torque</em> keywords to
+degrees of freedom (2 translational, 1 rotational).
+</P>
+<P>IMPORTANT NOTE: You may wish to explicitly subtract additional
+degrees-of-freedom if you use the <I>force</I> and <I>torque</I> keywords to
 eliminate certain motions of one or more rigid bodies.  LAMMPS does
-not do this automatically.</p>
-</div>
-<p>The rigid body contribution to the pressure of the system (virial) is
-also accounted for by this fix.</p>
-<hr class="docutils" />
-<p>If your simlulation is a hybrid model with a mixture of rigid bodies
+not do this automatically.
+</P>
+<P>The rigid body contribution to the pressure of the system (virial) is
+also accounted for by this fix.
+</P>
+<HR>
+
+<P>If your simlulation is a hybrid model with a mixture of rigid bodies
 and non-rigid particles (e.g. solvent) there are several ways these
-rigid fixes can be used in tandem with <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, and <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a>.</p>
-<p>If you wish to perform NVE dynamics (no thermostatting or
+rigid fixes can be used in tandem with <A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nh.html">fix
+nvt</A>, <A HREF = "fix_nh.html">fix npt</A>, and <A HREF = "fix_nh.html">fix nph</A>.
+</P>
+<P>If you wish to perform NVE dynamics (no thermostatting or
 barostatting), use fix rigid or fix rigid/nve to integrate the rigid
-bodies, and <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> to integrate the non-rigid
-particles.</p>
-<p>If you wish to perform NVT dynamics (thermostatting, but no
+bodies, and <A HREF = "fix_nve.html">fix nve</A> to integrate the non-rigid
+particles.
+</P>
+<P>If you wish to perform NVT dynamics (thermostatting, but no
 barostatting), you can use fix rigid/nvt for the rigid bodies, and any
-thermostatting fix for the non-rigid particles (<a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>,
-<a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>, <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a>).  You can also use fix rigid
-or fix rigid/nve for the rigid bodies and thermostat them using <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> on the group that contains all the
-particles in the rigid bodies.  The net force added by <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> to each rigid body effectively thermostats
+thermostatting fix for the non-rigid particles (<A HREF = "fix_nh.html">fix nvt</A>,
+<A HREF = "fix_langevin.html">fix langevin</A>, <A HREF = "fix_temp_berendsen.html">fix
+temp/berendsen</A>).  You can also use fix rigid
+or fix rigid/nve for the rigid bodies and thermostat them using <A HREF = "fix_langevin.html">fix
+langevin</A> on the group that contains all the
+particles in the rigid bodies.  The net force added by <A HREF = "fix_langevin.html">fix
+langevin</A> to each rigid body effectively thermostats
 its translational center-of-mass motion.  Not sure how well it does at
-thermostatting its rotational motion.</p>
-<p>If you with to perform NPT or NPH dynamics (barostatting), you cannot
-use both <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> and fix rigid/npt (or the nph
+thermostatting its rotational motion.
+</P>
+<P>If you with to perform NPT or NPH dynamics (barostatting), you cannot
+use both <A HREF = "fix_nh.html">fix npt</A> and fix rigid/npt (or the nph
 variants).  This is because there can only be one fix which monitors
 the global pressure and changes the simulation box dimensions.  So you
-have 3 choices:</p>
-<ul class="simple">
-<li>Use fix rigid/npt for the rigid bodies.  Use the <em>dilate</em> all option
+have 3 choices:
+</P>
+<UL><LI>Use fix rigid/npt for the rigid bodies.  Use the <I>dilate</I> all option
 so that it will dilate the positions of the non-rigid particles as
-well.  Use <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> (or any other thermostat) for the
-non-rigid particles.</li>
-<li>Use <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> for the group of non-rigid particles.  Use
-the <em>dilate</em> all option so that it will dilate the center-of-mass
+well.  Use <A HREF = "fix_nh.html">fix nvt</A> (or any other thermostat) for the
+non-rigid particles. 
+
+<LI>Use <A HREF = "fix_nh.html">fix npt</A> for the group of non-rigid particles.  Use
+the <I>dilate</I> all option so that it will dilate the center-of-mass
 positions of the rigid bodies as well.  Use fix rigid/nvt for the
-rigid bodies.</li>
-<li>Use <a class="reference internal" href="fix_press_berendsen.html"><em>fix press/berendsen</em></a> to compute the
+rigid bodies. 
+
+<LI>Use <A HREF = "fix_press_berendsen.html">fix press/berendsen</A> to compute the
 pressure and change the box dimensions.  Use fix rigid/nvt for the
-rigid bodies.  Use <a class="reference external" href="fix_nh.thml">fix nvt</a> (or any other thermostat) for
-the non-rigid particles.</li>
-</ul>
-<p>In all case, the rigid bodies and non-rigid particles both contribute
+rigid bodies.  Use <A HREF = "fix_nh.thml">fix nvt</A> (or any other thermostat) for
+the non-rigid particles. 
+</UL>
+<P>In all case, the rigid bodies and non-rigid particles both contribute
 to the global pressure and the box is scaled the same by any of the
-barostatting fixes.</p>
-<p>You could even use the 2nd and 3rd options for a non-hybrid simulation
-consisting of only rigid bodies, assuming you give <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> an empty group, though it&#8217;s an odd thing to do.  The
-barostatting fixes (<a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> and <a class="reference internal" href="fix_press_berendsen.html"><em>fix press/berensen</em></a>) will monitor the pressure
+barostatting fixes.
+</P>
+<P>You could even use the 2nd and 3rd options for a non-hybrid simulation
+consisting of only rigid bodies, assuming you give <A HREF = "fix_nh.html">fix
+npt</A> an empty group, though it's an odd thing to do.  The
+barostatting fixes (<A HREF = "fix_nh.html">fix npt</A> and <A HREF = "fix_press_berendsen.html">fix
+press/berensen</A>) will monitor the pressure
 and change the box dimensions, but not time integrate any particles.
 The integration of the rigid bodies will be performed by fix
-rigid/nvt.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+rigid/nvt.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about the <em>rigid</em> and <em>rigid/small</em> and <em>rigid/nve</em>
-fixes are written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  The
-exception is if the <em>infile</em> or <em>mol</em> keyword is used, in which case
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about the <I>rigid</I> and <I>rigid/small</I> and <I>rigid/nve</I>
+fixes are written to <A HREF = "restart.html">binary restart files</A>.  The
+exception is if the <I>infile</I> or <I>mol</I> keyword is used, in which case
 an auxiliary file is written out with rigid body information each time
-a restart file is written, as explained above for the <em>infile</em>
-keyword.  For style <em>rigid/nvt</em> the state of the Nose/Hoover
-thermostat is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  See the
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for info on how to re-specify
+a restart file is written, as explained above for the <I>infile</I>
+keyword.  For style <I>rigid/nvt</I> the state of the Nose/Hoover
+thermostat is written to <A HREF = "restart.html">binary restart files</A>.  See the
+<A HREF = "read_restart.html">read_restart</A> command for info on how to re-specify
 a fix in an input script that reads a restart file, so that the
-operation of the fix continues in an uninterrupted fashion.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by the
+operation of the fix continues in an uninterrupted fashion.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by the
 rigid/nvt fix to add the energy change induced by the thermostatting
-to the system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> and <em>press</em> options are
+to the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
+output</A>.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> and <I>press</I> options are 
 supported by the rigid/npt and rigid/nph fixes to change the computes used
 to calculate the instantaneous pressure tensor. Note that the rigid/nvt fix
-does not use any external compute to compute instantaneous temperature.</p>
-<p>The <em>rigid</em> and <em>rigid/small</em> and <em>rigid/nve</em> fixes compute a global
-scalar which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar value calculated by
-these fixes is &#8220;intensive&#8221;.  The scalar is the current temperature of
+does not use any external compute to compute instantaneous temperature.
+</P>
+<P>The <I>rigid</I> and <I>rigid/small</I> and <I>rigid/nve</I> fixes compute a global
+scalar which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  The scalar value calculated by
+these fixes is "intensive".  The scalar is the current temperature of
 the collection of rigid bodies.  This is averaged over all rigid
 bodies and their translational and rotational degrees of freedom.  The
 translational energy of a rigid body is 1/2 m v^2, where m = total
 mass of the body and v = the velocity of its center of mass.  The
 rotational energy of a rigid body is 1/2 I w^2, where I = the moment
 of inertia tensor of the body and w = its angular velocity.  Degrees
-of freedom constrained by the <em>force</em> and <em>torque</em> keywords are
-removed from this calculation, but only for the <em>rigid</em> and
-<em>rigid/nve</em> fixes.</p>
-<p>The <em>rigid/nvt</em>, <em>rigid/npt</em>, and <em>rigid/nph</em> fixes compute a global
-scalar which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar value calculated by
-these fixes is &#8220;extensive&#8221;.  The scalar is the cumulative energy
-change due to the thermostatting and barostatting the fix performs.</p>
-<p>All of the <em>rigid</em> fixes except <em>rigid/small</em> compute a global array
-of values which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The number of rows in the
+of freedom constrained by the <I>force</I> and <I>torque</I> keywords are
+removed from this calculation, but only for the <I>rigid</I> and
+<I>rigid/nve</I> fixes.
+</P>
+<P>The <I>rigid/nvt</I>, <I>rigid/npt</I>, and <I>rigid/nph</I> fixes compute a global
+scalar which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  The scalar value calculated by
+these fixes is "extensive".  The scalar is the cumulative energy
+change due to the thermostatting and barostatting the fix performs.
+</P>
+<P>All of the <I>rigid</I> fixes except <I>rigid/small</I> compute a global array
+of values which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  The number of rows in the
 array is equal to the number of rigid bodies.  The number of columns
 is 15.  Thus for each rigid body, 15 values are stored: the xyz coords
 of the center of mass (COM), the xyz components of the COM velocity,
 the xyz components of the force acting on the COM, the xyz components
-of the torque acting on the COM, and the xyz image flags of the COM.</p>
-<p>The center of mass (COM) for each body is similar to unwrapped
+of the torque acting on the COM, and the xyz image flags of the COM.
+</P>
+<P>The center of mass (COM) for each body is similar to unwrapped
 coordinates written to a dump file.  It will always be inside (or
 slightly outside) the simulation box.  The image flags have the same
-meaning as image flags for atom positions (see the &#8220;dump&#8221; command).
+meaning as image flags for atom positions (see the "dump" command).
 This means you can calculate the unwrapped COM by applying the image
 flags to the COM, the same as when unwrapped coordinates are written
-to a dump file.</p>
-<p>The force and torque values in the array are not affected by the
-<em>force</em> and <em>torque</em> keywords in the fix rigid command; they reflect
-values before any changes are made by those keywords.</p>
-<p>The ordering of the rigid bodies (by row in the array) is as follows.
-For the <em>single</em> keyword there is just one rigid body.  For the
-<em>molecule</em> keyword, the bodies are ordered by ascending molecule ID.
-For the <em>group</em> keyword, the list of group IDs determines the ordering
-of bodies.</p>
-<p>The array values calculated by these fixes are &#8220;intensive&#8221;, meaning
-they are independent of the number of atoms in the simulation.</p>
-<p>No parameter of these fixes can be used with the <em>start/stop</em> keywords
-of the <a class="reference internal" href="run.html"><em>run</em></a> command.  These fixes are not invoked during
-<a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>These fixes are all part of the RIGID package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>Assigning a temperature via the <a class="reference internal" href="velocity.html"><em>velocity create</em></a>
-command to a system with <a class="reference internal" href=""><em>rigid bodies</em></a> may not have
+to a dump file.
+</P>
+<P>The force and torque values in the array are not affected by the
+<I>force</I> and <I>torque</I> keywords in the fix rigid command; they reflect
+values before any changes are made by those keywords.
+</P>
+<P>The ordering of the rigid bodies (by row in the array) is as follows.
+For the <I>single</I> keyword there is just one rigid body.  For the
+<I>molecule</I> keyword, the bodies are ordered by ascending molecule ID.
+For the <I>group</I> keyword, the list of group IDs determines the ordering
+of bodies.
+</P>
+<P>The array values calculated by these fixes are "intensive", meaning
+they are independent of the number of atoms in the simulation.
+</P>
+<P>No parameter of these fixes can be used with the <I>start/stop</I> keywords
+of the <A HREF = "run.html">run</A> command.  These fixes are not invoked during
+<A HREF = "minimize.html">energy minimization</A>.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>These fixes are all part of the RIGID package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>Assigning a temperature via the <A HREF = "velocity.html">velocity create</A>
+command to a system with <A HREF = "fix_rigid.html">rigid bodies</A> may not have
 the desired outcome for two reasons.  First, the velocity command can
 be invoked before the rigid-body fix is invoked or initialized and the
 number of adjusted degrees of freedom (DOFs) is known.  Thus it is not
 possible to compute the target temperature correctly.  Second, the
 assigned velocities may be partially canceled when constraints are
 first enforced, leading to a different temperature than desired.  A
-workaround for this is to perform a <a class="reference internal" href="run.html"><em>run 0</em></a> command, which
+workaround for this is to perform a <A HREF = "run.html">run 0</A> command, which
 insures all DOFs are accounted for properly, and then rescale the
 temperature to the desired value before performing a simulation.  For
-example:</p>
-<div class="highlight-python"><div class="highlight"><pre>velocity all create 300.0 12345
+example:
+</P>
+<PRE>velocity all create 300.0 12345
 run 0                             # temperature may not be 300K
-velocity all scale 300.0          # now it should be
-</pre></div>
-</div>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a>, <a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a>
-exclude, <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are force * on on on and torque * on on on,
+velocity all scale 300.0          # now it should be 
+</PRE>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "delete_bonds.html">delete_bonds</A>, <A HREF = "neigh_modify.html">neigh_modify</A>
+exclude, <A HREF = "fix_shake.html">fix shake</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are force * on on on and torque * on on on,
 meaning all rigid bodies are acted on by center-of-mass force and
-torque.  Also Tchain = Pchain = 10, Titer = 1, Torder = 3.</p>
-<hr class="docutils" />
-<p id="hoover"><strong>(Hoover)</strong> Hoover, Phys Rev A, 31, 1695 (1985).</p>
-<p id="kamberaj"><strong>(Kamberaj)</strong> Kamberaj, Low, Neal, J Chem Phys, 122, 224114 (2005).</p>
-<p id="martyna"><strong>(Martyna)</strong> Martyna, Klein, Tuckerman, J Chem Phys, 97, 2635 (1992);
-Martyna, Tuckerman, Tobias, Klein, Mol Phys, 87, 1117.</p>
-<p id="miller"><strong>(Miller)</strong> Miller, Eleftheriou, Pattnaik, Ndirango, and Newns,
-J Chem Phys, 116, 8649 (2002).</p>
-<p id="zhang"><strong>(Zhang)</strong> Zhang, Glotzer, Nanoletters, 4, 1407-1413 (2004).</p>
-</div>
-</div>
+torque.  Also Tchain = Pchain = 10, Titer = 1, Torder = 3.
+</P>
+<HR>
 
+<A NAME = "Hoover"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Hoover)</B> Hoover, Phys Rev A, 31, 1695 (1985).
+</P>
+<A NAME = "Kamberaj"></A>
 
-  <hr/>
+<P><B>(Kamberaj)</B> Kamberaj, Low, Neal, J Chem Phys, 122, 224114 (2005).
+</P>
+<A NAME = "Martyna"></A>
 
-  <div role="contentinfo">
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-        &copy; Copyright .
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+<P><B>(Martyna)</B> Martyna, Klein, Tuckerman, J Chem Phys, 97, 2635 (1992);
+Martyna, Tuckerman, Tobias, Klein, Mol Phys, 87, 1117.
+</P>
+<A NAME = "Miller"></A>
 
-</footer>
+<P><B>(Miller)</B> Miller, Eleftheriou, Pattnaik, Ndirango, and Newns, 
+J Chem Phys, 116, 8649 (2002).
+</P>
+<A NAME = "Zhang"></A>
 
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+<P><B>(Zhang)</B> Zhang, Glotzer, Nanoletters, 4, 1407-1413 (2004).
+</P>
+</HTML>
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-  <div class="section" id="fix-saed-vtk-command">
-<span id="index-0"></span><h1>fix saed/vtk command<a class="headerlink" href="#fix-saed-vtk-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID saed/vtk Nevery Nrepeat Nfreak c_ID attribute args ... keyword args ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>saed/vtk = style name of this fix command</li>
-<li>Nevery = use input values every this many timesteps</li>
-<li>Nrepeat = # of times to use input values for calculating averages</li>
-<li>Nfreq = calculate averages every this many timesteps</li>
-<li>c_ID = saed compute ID</li>
-</ul>
-<pre class="literal-block">
-keyword = <em>file</em> or <em>ave</em> or <em>start</em> or <em>file</em> or <em>overwrite</em>:l
-  <em>ave</em> args = <em>one</em> or <em>running</em> or <em>window M</em>
+
+
+<HR>
+
+<H3>fix saed/vtk command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID saed/vtk Nevery Nrepeat Nfreak c_ID attribute args ... keyword args ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>saed/vtk = style name of this fix command 
+
+<LI>Nevery = use input values every this many timesteps 
+
+<LI>Nrepeat = # of times to use input values for calculating averages 
+
+<LI>Nfreq = calculate averages every this many timesteps 
+
+<LI>c_ID = saed compute ID 
+
+<PRE>keyword = <I>file</I> or <I>ave</I> or <I>start</I> or <I>file</I> or <I>overwrite</I>:l
+  <I>ave</I> args = <I>one</I> or <I>running</I> or <I>window M</I>
     one = output a new average value every Nfreq steps
     running = output cumulative average of all previous Nfreq steps
     window M = output average of M most recent Nfreq steps
-  <em>start</em> args = Nstart
+  <I>start</I> args = Nstart
     Nstart = start averaging on this timestep
-  <em>file</em> arg = filename
-    filename = name of file to output time averages to
-  <em>overwrite</em> arg = none = overwrite output file with only latest output
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>compute 1 all saed 0.0251 Al O Kmax 1.70 Zone 0 0 1 dR_Ewald 0.01 c 0.5 0.5 0.5
-compute 2 all saed 0.0251 Ni Kmax 1.70 Zone 0 0 0 c 0.05 0.05 0.05 manual echo
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>fix saed/vtk 1 1 1 c_1 file Al2O3_001.saed
-fix saed/vtk 1 1 1 c_2 file Ni_000.saed
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Time average computed intensities from <a class="reference external" href="compute_saed.txt">compute_saed</a> and
-write output to a file in the 3rd generation vtk image data format for
-visualization directly in parallelized visualization software packages
-like ParaView and VisIt. Note that if no time averaging is done, this
-command can be used as a convenient way to simply output diffraction
-intensities at a single snapshot.</p>
-<p>To produce output in the image data vtk format ghost data is added
-outside the <em>Kmax</em> range assigned in the compute saed. The ghost data is
-assigned a value of -1 and can be removed setting a minimum isovolume
-of 0 within the vizualiziton software. SAED images can be created by
-visualizing a spherical slice of the data that is centered at
-R_Ewald*[h k l]/norm([h k l]), where R_Ewald=1/lambda.</p>
-<p>The group specified within this command is ignored. However, note that
+  <I>file</I> arg = filename
+    filename = name of file to output time averages to 
+  <I>overwrite</I> arg = none = overwrite output file with only latest output 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>compute 1 all saed 0.0251 Al O Kmax 1.70 Zone 0 0 1 dR_Ewald 0.01 c 0.5 0.5 0.5
+compute 2 all saed 0.0251 Ni Kmax 1.70 Zone 0 0 0 c 0.05 0.05 0.05 manual echo 
+</PRE>
+<PRE>fix saed/vtk 1 1 1 c_1 file Al2O3_001.saed
+fix saed/vtk 1 1 1 c_2 file Ni_000.saed 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Time average computed intensities from <A HREF = "compute_saed.txt">compute_saed</A> and 
+write output to a file in the 3rd generation vtk image data format for 
+visualization directly in parallelized visualization software packages 
+like ParaView and VisIt. Note that if no time averaging is done, this 
+command can be used as a convenient way to simply output diffraction 
+intensities at a single snapshot.
+</P>
+<P>To produce output in the image data vtk format ghost data is added
+outside the <I>Kmax</I> range assigned in the compute saed. The ghost data is 
+assigned a value of -1 and can be removed setting a minimum isovolume 
+of 0 within the vizualiziton software. SAED images can be created by 
+visualizing a spherical slice of the data that is centered at 
+R_Ewald*[h k l]/norm([h k l]), where R_Ewald=1/lambda.
+</P>
+<P>The group specified within this command is ignored. However, note that 
 specified values may represent calculations performed by saed computes
-which store their own &#8220;group&#8221; definitions.</p>
-<p>Fix saed/vtk is designed to work only with <a class="reference external" href="compute_saed.txt">compute_saed</a>
-values, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>compute 3 top saed 0.0251 Al O
-fix saed/vtk 1 1 1 c_3 file Al2O3_001.saed
-</pre></div>
-</div>
-<hr class="docutils" />
-<p>The <em>Nevery</em>, <em>Nrepeat</em>, and <em>Nfreq</em> arguments specify on what
+which store their own "group" definitions.
+</P>
+<P>Fix saed/vtk is designed to work only with <A HREF = "compute_saed.txt">compute_saed</A> 
+values, e.g.
+</P>
+<PRE>compute 3 top saed 0.0251 Al O 
+fix saed/vtk 1 1 1 c_3 file Al2O3_001.saed 
+</PRE>
+<HR>
+
+<P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what
 timesteps the input values will be used in order to contribute to the
 average.  The final averaged quantities are generated on timesteps
-that are a multiple of <em>Nfreq</em>.  The average is over <em>Nrepeat</em>
+that are a multiple of <I>Nfreq</I>.  The average is over <I>Nrepeat</I>
 quantities, computed in the preceding portion of the simulation every
-<em>Nevery</em> timesteps.  <em>Nfreq</em> must be a multiple of <em>Nevery</em> and
-<em>Nevery</em> must be non-zero even if <em>Nrepeat</em> is 1.  Also, the timesteps
-contributing to the average value cannot overlap, i.e. Nfreq &gt;
-(Nrepeat-1)*Nevery is required.</p>
-<p>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
+<I>Nevery</I> timesteps.  <I>Nfreq</I> must be a multiple of <I>Nevery</I> and
+<I>Nevery</I> must be non-zero even if <I>Nrepeat</I> is 1.  Also, the timesteps
+contributing to the average value cannot overlap, i.e. Nfreq >
+(Nrepeat-1)*Nevery is required.
+</P>
+<P>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
 timesteps 90,92,94,96,98,100 will be used to compute the final average
 on timestep 100.  Similarly for timesteps 190,192,194,196,198,200 on
 timestep 200, etc.  If Nrepeat=1 and Nfreq = 100, then no time
 averaging is done; values are simply generated on timesteps
-100,200,etc.</p>
-<hr class="docutils" />
-<p>The output for fix ave/time/saed is a file writen with the 3rd generation
-vtk image data formatting.  The filename assigned by the <em>file</em> keyword is
-appended with _N.vtk where N is an index (0,1,2...) to account for multiple
-diffraction intensity outputs.</p>
-<p>By default the header contains the following information (with example data):</p>
-<div class="highlight-python"><div class="highlight"><pre># vtk DataFile Version 3.0 c_SAED
+100,200,etc.
+</P>
+<HR>
+
+<P>The output for fix ave/time/saed is a file writen with the 3rd generation
+vtk image data formatting.  The filename assigned by the <I>file</I> keyword is 
+appended with _N.vtk where N is an index (0,1,2...) to account for multiple 
+diffraction intensity outputs.
+</P>
+<P>By default the header contains the following information (with example data):
+</P>
+<PRE># vtk DataFile Version 3.0 c_SAED
 Image data set
 ASCII
 DATASET STRUCTURED_POINTS
 DIMENSIONS 337 219 209
 ASPECT_RATIO 0.00507953 0.00785161 0.00821458
-ORIGIN -0.853361 -0.855826 -0.854316
+ORIGIN -0.853361 -0.855826 -0.854316 
 POINT_DATA 15424827
 SCALARS intensity float
 LOOKUP_TABLE default
-...data
-</pre></div>
-</div>
-<p>In this example, kspace is sampled across a 337 x 219 x 209 point mesh
-where the mesh spacing is approximately 0.005, 0.007, and 0.008
-inv(length) units in the k1, k2, and k3 directions, respectively.
+...data  
+</PRE>
+<P>In this example, kspace is sampled across a 337 x 219 x 209 point mesh
+where the mesh spacing is approximately 0.005, 0.007, and 0.008 
+inv(length) units in the k1, k2, and k3 directions, respectively.  
 The data is shifted by -0.85, -0.85, -0.85 inv(length) units so that
 the origin will lie at 0, 0, 0.   Here, 15,424,827 kspace points are
-sampled in total.</p>
-<hr class="docutils" />
-<p>Additional optional keywords also affect the operation of this fix.</p>
-<p>The <em>ave</em> keyword determines how the values produced every <em>Nfreq</em>
+sampled in total.
+</P>
+<HR>
+
+<P>Additional optional keywords also affect the operation of this fix.
+</P>
+<P>The <I>ave</I> keyword determines how the values produced every <I>Nfreq</I>
 steps are averaged with values produced on previous steps that were
-multiples of <em>Nfreq</em>, before they are accessed by another output
-command or written to a file.</p>
-<p>If the <em>ave</em> setting is <em>one</em>, then the values produced on timesteps
-that are multiples of <em>Nfreq</em> are independent of each other; they are
-output as-is without further averaging.</p>
-<p>If the <em>ave</em> setting is <em>running</em>, then the values produced on
-timesteps that are multiples of <em>Nfreq</em> are summed and averaged in a
+multiples of <I>Nfreq</I>, before they are accessed by another output
+command or written to a file.
+</P>
+<P>If the <I>ave</I> setting is <I>one</I>, then the values produced on timesteps
+that are multiples of <I>Nfreq</I> are independent of each other; they are
+output as-is without further averaging.
+</P>
+<P>If the <I>ave</I> setting is <I>running</I>, then the values produced on
+timesteps that are multiples of <I>Nfreq</I> are summed and averaged in a
 cumulative sense before being output.  Each output value is thus the
 average of the value produced on that timestep with all preceding
 values.  This running average begins when the fix is defined; it can
-only be restarted by deleting the fix via the <a class="reference internal" href="unfix.html"><em>unfix</em></a>
-command, or by re-defining the fix by re-specifying it.</p>
-<p>If the <em>ave</em> setting is <em>window</em>, then the values produced on
-timesteps that are multiples of <em>Nfreq</em> are summed and averaged within
-a moving &#8220;window&#8221; of time, so that the last M values are used to
+only be restarted by deleting the fix via the <A HREF = "unfix.html">unfix</A>
+command, or by re-defining the fix by re-specifying it.
+</P>
+<P>If the <I>ave</I> setting is <I>window</I>, then the values produced on
+timesteps that are multiples of <I>Nfreq</I> are summed and averaged within
+a moving "window" of time, so that the last M values are used to
 produce the output.  E.g. if M = 3 and Nfreq = 1000, then the output
 on step 10000 will be the average of the individual values on steps
 8000,9000,10000.  Outputs on early steps will average over less than M
-values if they are not available.</p>
-<p>The <em>start</em> keyword specifies what timestep averaging will begin on.
+values if they are not available.
+</P>
+<P>The <I>start</I> keyword specifies what timestep averaging will begin on.
 The default is step 0.  Often input values can be 0.0 at time 0, so
-setting <em>start</em> to a larger value can avoid including a 0.0 in a
-running or windowed average.</p>
-<p>The <em>file</em> keyword allows a filename to be specified.  Every <em>Nfreq</em>
-steps, the vector of saed intensity data is written to a new file using
-the 3rd generation vtk format.  The base of each file is assigned by
-the <em>file</em> keyword and this string is appended with _N.vtk where N is
+setting <I>start</I> to a larger value can avoid including a 0.0 in a
+running or windowed average.
+</P>
+<P>The <I>file</I> keyword allows a filename to be specified.  Every <I>Nfreq</I>
+steps, the vector of saed intensity data is written to a new file using 
+the 3rd generation vtk format.  The base of each file is assigned by 
+the <I>file</I> keyword and this string is appended with _N.vtk where N is 
 an index (0,1,2...) to account for situations with multiple diffraction
-intensity outputs.</p>
-<p>The <em>overwrite</em> keyword will continuously overwrite the output file
+intensity outputs.
+</P>
+<P>The <I>overwrite</I> keyword will continuously overwrite the output file
 with the latest output, so that it only contains one timestep worth of
-output.  This option can only be used with the <em>ave running</em> setting.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
-are relevant to this fix.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>The attributes for fix_saed_vtk must match the values assigned in the
-associated <a class="reference internal" href="compute_saed.html"><em>compute_saed</em></a> command.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_saed.html"><em>compute_saed</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are ave = one, start = 0, no file output.</p>
-<hr class="docutils" />
-<p id="coleman"><strong>(Coleman)</strong> Coleman, Spearot, Capolungo, MSMSE, 21, 055020
-(2013).</p>
-</div>
-</div>
+output.  This option can only be used with the <I>ave running</I> setting.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix.
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B> 
+</P>
+<P>The attributes for fix_saed_vtk must match the values assigned in the
+associated <A HREF = "compute_saed.html">compute_saed</A> command.
+</P>
+<P><B>Related commands:</B> 
+</P>
+<P><A HREF = "compute_saed.html">compute_saed</A>
+</P>
+<P><B>Default:</B> 
+</P>
+<P>The option defaults are ave = one, start = 0, no file output.
+</P>
+<HR>
 
+<A NAME = "Coleman"></A>
 
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-        };
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+<P><B>(Coleman)</B> Coleman, Spearot, Capolungo, MSMSE, 21, 055020
+(2013).
+</P>
+</HTML>
diff --git a/doc/fix_setforce.html b/doc/fix_setforce.html
index 7a91130031..da6ffb5d3f 100644
--- a/doc/fix_setforce.html
+++ b/doc/fix_setforce.html
@@ -1,293 +1,129 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="fix-setforce-command">
-<span id="index-0"></span><h1>fix setforce command<a class="headerlink" href="#fix-setforce-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-setforce-cuda-command">
-<h1>fix setforce/cuda command<a class="headerlink" href="#fix-setforce-cuda-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID setforce fx fy fz keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>setforce = style name of this fix command</li>
-<li>fx,fy,fz = force component values</li>
-<li>any of fx,fy,fz can be a variable (see below)</li>
-<li>zero or more keyword/value pairs may be appended to args</li>
-<li>keyword = <em>region</em></li>
-</ul>
-<pre class="literal-block">
-<em>region</em> value = region-ID
-    region-ID = ID of region atoms must be in to have added force
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix freeze indenter setforce 0.0 0.0 0.0
+
+
+<HR>
+
+<H3>fix setforce command 
+</H3>
+<H3>fix setforce/cuda command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID setforce fx fy fz keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>setforce = style name of this fix command 
+
+<LI>fx,fy,fz = force component values 
+
+<LI>any of fx,fy,fz can be a variable (see below) 
+
+<LI>zero or more keyword/value pairs may be appended to args 
+
+<LI>keyword = <I>region</I>  
+
+<PRE>  <I>region</I> value = region-ID
+    region-ID = ID of region atoms must be in to have added force 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix freeze indenter setforce 0.0 0.0 0.0
 fix 2 edge setforce NULL 0.0 0.0
-fix 2 edge setforce NULL 0.0 v_oscillate
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Set each component of force on each atom in the group to the specified
+fix 2 edge setforce NULL 0.0 v_oscillate 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Set each component of force on each atom in the group to the specified
 values fx,fy,fz.  This erases all previously computed forces on the
 atom, though additional fixes could add new forces.  This command can
 be used to freeze certain atoms in the simulation by zeroing their
 force, either for running dynamics or performing an energy
 minimization.  For dynamics, this assumes their initial velocity is
-also zero.</p>
-<p>Any of the fx,fy,fz values can be specified as NULL which means do not
-alter the force component in that dimension.</p>
-<p>Any of the 3 quantities defining the force components can be specified
-as an equal-style or atom-style <a class="reference internal" href="variable.html"><em>variable</em></a>, namely <em>fx</em>,
-<em>fy</em>, <em>fz</em>.  If the value is a variable, it should be specified as
+also zero.
+</P>
+<P>Any of the fx,fy,fz values can be specified as NULL which means do not
+alter the force component in that dimension.
+</P>
+<P>Any of the 3 quantities defining the force components can be specified
+as an equal-style or atom-style <A HREF = "variable.html">variable</A>, namely <I>fx</I>,
+<I>fy</I>, <I>fz</I>.  If the value is a variable, it should be specified as
 v_name, where name is the variable name.  In this case, the variable
 will be evaluated each timestep, and its value used to determine the
-force component.</p>
-<p>Equal-style variables can specify formulas with various mathematical
-functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
+force component.
+</P>
+<P>Equal-style variables can specify formulas with various mathematical
+functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
 keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent force field.</p>
-<p>Atom-style variables can specify the same formulas as equal-style
+time.  Thus it is easy to specify a time-dependent force field.
+</P>
+<P>Atom-style variables can specify the same formulas as equal-style
 variables but can also include per-atom values, such as atom
 coordinates.  Thus it is easy to specify a spatially-dependent force
-field with optional time-dependence as well.</p>
-<p>If the <em>region</em> keyword is used, the atom must also be in the
-specified geometric <a class="reference internal" href="region.html"><em>region</em></a> in order to have force added
-to it.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em> suffix are functionally the same as the
+field with optional time-dependence as well.
+</P>
+<P>If the <I>region</I> keyword is used, the atom must also be in the
+specified geometric <A HREF = "region.html">region</A> in order to have force added
+to it.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I> suffix are functionally the same as the
 corresponding style without the suffix.  They have been optimized to
 run faster, depending on your available hardware, as discussed in
-<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.  The
+<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.  The
 accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.</p>
-<p>These accelerated styles are part of the USER-CUDA package.  They are
-only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
-are relevant to this fix.</p>
-<p>This fix computes a global 3-vector of forces, which can be accessed
-by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  This is the
+results, except for round-off and precision issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA package.  They are
+only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix.
+</P>
+<P>This fix computes a global 3-vector of forces, which can be accessed
+by various <A HREF = "Section_howto.html#howto_15">output commands</A>.  This is the
 total force on the group of atoms before the forces on individual
 atoms are changed by the fix.  The vector values calculated by this
-fix are &#8220;extensive&#8221;.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
-<p>The forces due to this fix are imposed during an energy minimization,
-invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command, but you cannot set
+fix are "extensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.
+</P>
+<P>The forces due to this fix are imposed during an energy minimization,
+invoked by the <A HREF = "minimize.html">minimize</A> command, but you cannot set
 forces to any value besides zero when performing a minimization.  Use
-the <a class="reference internal" href="fix_addforce.html"><em>fix addforce</em></a> command if you want to apply a
-non-zero force to atoms during a minimization.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_addforce.html"><em>fix addforce</em></a>, <a class="reference internal" href="fix_aveforce.html"><em>fix aveforce</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
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-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
-</footer>
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-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
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-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
-      <script type="text/javascript" src="_static/doctools.js"></script>
-      <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
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-
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-    <script type="text/javascript" src="_static/js/theme.js"></script>
-  
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\ No newline at end of file
+the <A HREF = "fix_addforce.html">fix addforce</A> command if you want to apply a
+non-zero force to atoms during a minimization.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_addforce.html">fix addforce</A>, <A HREF = "fix_aveforce.html">fix aveforce</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_shake.html b/doc/fix_shake.html
index bdaea8ba19..9aedcf50ad 100644
--- a/doc/fix_shake.html
+++ b/doc/fix_shake.html
@@ -1,210 +1,103 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-<head>
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-  
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-  
-  <title>fix shake command &mdash; LAMMPS 15 May 2015 version documentation</title>
-  
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-
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-  <div class="section" id="fix-shake-command">
-<span id="index-0"></span><h1>fix shake command<a class="headerlink" href="#fix-shake-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-shake-cuda-command">
-<h1>fix shake/cuda command<a class="headerlink" href="#fix-shake-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-rattle-command">
-<h1>fix rattle command<a class="headerlink" href="#fix-rattle-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID style tol iter N constraint values ... keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>style = shake or rattle = style name of this fix command</li>
-<li>tol = accuracy tolerance of SHAKE solution</li>
-<li>iter = max # of iterations in each SHAKE solution</li>
-<li>N = print SHAKE statistics every this many timesteps (0 = never)</li>
-<li>one or more constraint/value pairs are appended</li>
-<li>constraint = <em>b</em> or <em>a</em> or <em>t</em> or <em>m</em></li>
-</ul>
-<pre class="literal-block">
-<em>b</em> values = one or more bond types
-  <em>a</em> values = one or more angle types
-  <em>t</em> values = one or more atom types
-  <em>m</em> value = one or more mass values
-</pre>
-<ul class="simple">
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>mol</em></li>
-</ul>
-<pre class="literal-block">
-<em>mol</em> value = template-ID
-    template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><em>molecule</em></a> command
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 sub shake 0.0001 20 10 b 4 19 a 3 5 2
+
+
+<HR>
+
+<H3>fix shake command 
+</H3>
+<H3>fix shake/cuda command 
+</H3>
+<H3>fix rattle command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID style tol iter N constraint values ... keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>style = shake or rattle = style name of this fix command 
+
+<LI>tol = accuracy tolerance of SHAKE solution 
+
+<LI>iter = max # of iterations in each SHAKE solution 
+
+<LI>N = print SHAKE statistics every this many timesteps (0 = never) 
+
+<LI>one or more constraint/value pairs are appended 
+
+<LI>constraint = <I>b</I> or <I>a</I> or <I>t</I> or <I>m</I> 
+
+<PRE>  <I>b</I> values = one or more bond types
+  <I>a</I> values = one or more angle types
+  <I>t</I> values = one or more atom types
+  <I>m</I> value = one or more mass values 
+</PRE>
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>mol</I> 
+
+<PRE>  <I>mol</I> value = template-ID
+    template-ID = ID of molecule template specified in a separate <A HREF = "molecule.html">molecule</A> command 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 sub shake 0.0001 20 10 b 4 19 a 3 5 2
 fix 1 sub shake 0.0001 20 10 t 5 6 m 1.0 a 31
 fix 1 sub shake 0.0001 20 10 t 5 6 m 1.0 a 31 mol myMol
 fix 1 sub rattle 0.0001 20 10 t 5 6 m 1.0 a 31
-fix 1 sub rattle 0.0001 20 10 t 5 6 m 1.0 a 31 mol myMol
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Apply bond and angle constraints to specified bonds and angles in the
+fix 1 sub rattle 0.0001 20 10 t 5 6 m 1.0 a 31 mol myMol 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Apply bond and angle constraints to specified bonds and angles in the
 simulation by either the SHAKE or RATTLE algorithms.  This typically
-enables a longer timestep.</p>
-<p><strong>SHAKE vs RATTLE:</strong></p>
-<p>The SHAKE algorithm was invented for schemes such as standard Verlet
+enables a longer timestep.
+</P>
+<P><B>SHAKE vs RATTLE:</B>
+</P>
+<P>The SHAKE algorithm was invented for schemes such as standard Verlet
 timesteppnig, where only the coordinates are integrated and the
 velocities are approximated as finite differences to the trajectories
-(<a class="reference internal" href="#ryckaert"><span>Ryckaert et al. (1977)</span></a>).  If the velocities are
+(<A HREF = "#Ryckaert">Ryckaert et al. (1977)</A>).  If the velocities are
 integrated explicitly, as with velocity Verlet which is what LAMMPS
 uses as an integration method, a second set of constraining forces is
 required in order to eliminate velocity components along the bonds
-(<a class="reference internal" href="#andersen"><span>Andersen (1983)</span></a>).</p>
-<p>In order to formulate individual constraints for SHAKE and RATTLE,
+(<A HREF = "#Andersen">Andersen (1983)</A>).
+</P>
+<P>In order to formulate individual constraints for SHAKE and RATTLE,
 focus on a single molecule whose bonds are constrained.  Let Ri and Vi
-be the position and velocity of atom <em>i</em> at time <em>n</em>, for
-<em>i*=1,...,*N</em>, where <em>N</em> is the number of sites of our reference
-molecule. The distance vector between sites <em>i</em> and <em>j</em> is given by</p>
-<img alt="_images/fix_rattle_rij.jpg" class="align-center" src="_images/fix_rattle_rij.jpg" />
-<p>The constraints can then be formulated as</p>
-<img alt="_images/fix_rattle_constraints.jpg" class="align-center" src="_images/fix_rattle_constraints.jpg" />
-<p>The SHAKE algorithm satisfies the first condition, i.e. the sites at
-time <em>n+1</em> will have the desired separations Dij immediately after the
+be the position and velocity of atom <I>i</I> at time <I>n</I>, for
+<I>i</I>=1,...,<I>N</I>, where <I>N</I> is the number of sites of our reference
+molecule. The distance vector between sites <I>i</I> and <I>j</I> is given by
+</P>
+<CENTER><IMG SRC = "Eqs/fix_rattle_rij.jpg">
+</CENTER>
+<P>The constraints can then be formulated as
+</P>
+<CENTER><IMG SRC = "Eqs/fix_rattle_constraints.jpg">
+</CENTER>
+<P>The SHAKE algorithm satisfies the first condition, i.e. the sites at
+time <I>n+1</I> will have the desired separations Dij immediately after the
 coordinates are integrated.  If we also enforce the second condition,
 the velocity components along the bonds will vanish.  RATTLE satisfies
 both conditions.  As implemented in LAMMPS, fix rattle uses fix shake
 for satisfying the coordinate constraints. Therefore the settings and
 optional keywords are the same for both fixes, and all the information
-below about SHAKE is also relevant for RATTLE.</p>
-<p><strong>SHAKE:</strong></p>
-<p>Each timestep the specified bonds and angles are reset to their
+below about SHAKE is also relevant for RATTLE.
+</P>
+<P><B>SHAKE:</B>
+</P>
+<P>Each timestep the specified bonds and angles are reset to their
 equilibrium lengths and angular values via the SHAKE algorithm
-(<a class="reference internal" href="#ryckaert"><span>Ryckaert et al. (1977)</span></a>).  This is done by applying an
+(<A HREF = "#Ryckaert">Ryckaert et al. (1977)</A>).  This is done by applying an
 additional constraint force so that the new positions preserve the
 desired atom separations.  The equations for the additional force are
 solved via an iterative method that typically converges to an accurate
@@ -212,8 +105,9 @@ solution in a few iterations.  The desired tolerance (e.g. 1.0e-4 = 1
 part in 10000) and maximum # of iterations are specified as arguments.
 Setting the N argument will print statistics to the screen and log
 file about regarding the lengths of bonds and angles that are being
-constrained.  Small delta values mean SHAKE is doing a good job.</p>
-<p>In LAMMPS, only small clusters of atoms can be constrained.  This is
+constrained.  Small delta values mean SHAKE is doing a good job.
+</P>
+<P>In LAMMPS, only small clusters of atoms can be constrained.  This is
 so the constraint calculation for a cluster can be performed by a
 single processor, to enable good parallel performance.  A cluster is
 defined as a central atom connected to others in the cluster by
@@ -222,167 +116,132 @@ to be constrained: one central atom bonded to 1 or 2 or 3 atoms, or
 one central atom bonded to 2 others and the angle between the 3 atoms
 also constrained.  This means water molecules or CH2 or CH3 groups may
 be constrained, but not all the C-C backbone bonds of a long polymer
-chain.</p>
-<p>The <em>b</em> constraint lists bond types that will be constrained.  The <em>t</em>
+chain.
+</P>
+<P>The <I>b</I> constraint lists bond types that will be constrained.  The <I>t</I>
 constraint lists atom types.  All bonds connected to an atom of the
-specified type will be constrained.  The <em>m</em> constraint lists atom
+specified type will be constrained.  The <I>m</I> constraint lists atom
 masses.  All bonds connected to atoms of the specified masses will be
 constrained (within a fudge factor of MASSDELTA specified in
-fix_shake.cpp).  The <em>a</em> constraint lists angle types.  If both bonds
+fix_shake.cpp).  The <I>a</I> constraint lists angle types.  If both bonds
 in the angle are constrained then the angle will also be constrained
-if its type is in the list.</p>
-<p>For all constraints, a particular bond is only constrained if both
-atoms in the bond are in the group specified with the SHAKE fix.</p>
-<p>The degrees-of-freedom removed by SHAKE bonds and angles are accounted
+if its type is in the list.
+</P>
+<P>For all constraints, a particular bond is only constrained if both
+atoms in the bond are in the group specified with the SHAKE fix.
+</P>
+<P>The degrees-of-freedom removed by SHAKE bonds and angles are accounted
 for in temperature and pressure computations.  Similarly, the SHAKE
 contribution to the pressure of the system (virial) is also accounted
-for.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">This command works by using the current forces on
+for.
+</P>
+<P>IMPORTANT NOTE: This command works by using the current forces on
 atoms to caculate an additional constraint force which when added will
 leave the atoms in positions that satisfy the SHAKE constraints
 (e.g. bond length) after the next time integration step.  If you
-define fixes (e.g. <a class="reference internal" href="fix_efield.html"><em>fix efield</em></a>) that add additional
+define fixes (e.g. <A HREF = "fix_efield.html">fix efield</A>) that add additional
 force to the atoms after fix shake operates, then this fix will not
 take them into account and the time integration will typically not
 satisfy the SHAKE constraints.  The solution for this is to make sure
 that fix shake is defined in your input script after any other fixes
-which add or change forces (to atoms that fix shake operates on).</p>
-</div>
-<hr class="docutils" />
-<p>The <em>mol</em> keyword should be used when other commands, such as <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a> or <a class="reference internal" href="fix_pour.html"><em>fix pour</em></a>, add molecules
+which add or change forces (to atoms that fix shake operates on).
+</P>
+<HR>
+
+<P>The <I>mol</I> keyword should be used when other commands, such as <A HREF = "fix_deposit.html">fix
+deposit</A> or <A HREF = "fix_pour.html">fix pour</A>, add molecules
 on-the-fly during a simulation, and you wish to contrain the new
-molecules via SHAKE.  You specify a <em>template-ID</em> previously defined
-using the <a class="reference internal" href="molecule.html"><em>molecule</em></a> command, which reads a file that
-defines the molecule.  You must use the same <em>template-ID</em> that the
+molecules via SHAKE.  You specify a <I>template-ID</I> previously defined
+using the <A HREF = "molecule.html">molecule</A> command, which reads a file that
+defines the molecule.  You must use the same <I>template-ID</I> that the
 command adding molecules uses.  The coordinates, atom types, special
 bond restrictions, and SHAKE info can be specified in the molecule
-file.  See the <a class="reference internal" href="molecule.html"><em>molecule</em></a> command for details.  The only
+file.  See the <A HREF = "molecule.html">molecule</A> command for details.  The only
 settings required to be in this file (by this command) are the SHAKE
-info of atoms in the molecule.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em> suffix are functionally the same as the
+info of atoms in the molecule.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I> suffix are functionally the same as the
 corresponding style without the suffix.  They have been optimized to
 run faster, depending on your available hardware, as discussed in
-<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.  The
+<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.  The
 accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.</p>
-<p>These accelerated styles are part of the USER-CUDA package.  They are
-only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>RATTLE:</strong></p>
-<p>The velocity constraints lead to a linear system of equations which
+results, except for round-off and precision issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA package.  They are
+only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>RATTLE:</B>
+</P>
+<P>The velocity constraints lead to a linear system of equations which
 can be solved analytically.  The implementation of the algorithm in
-LAMMPS closely follows (<a class="reference internal" href="#andersen"><span>Andersen (1983)</span></a>).</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The fix rattle command modifies forces and velocities
+LAMMPS closely follows (<A HREF = "#Andersen">Andersen (1983)</A>).
+</P>
+<P>IMPORTANT NOTE: The fix rattle command modifies forces and velocities
 and thus should be defined after all other integration fixes in your
 input script.  If you define other fixes that modify velocities or
 forces after fix rattle operates, then fix rattle will not take them
 into account and the overall time integration will typically not
 satisfy the RATTLE constraints.  You can check whether the constraints
 work correctly by setting the value of RATTLE_DEBUG in
-src/fix_rattle.cpp to 1 and recompiling LAMMPS.</p>
-</div>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about these fixes is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+src/fix_rattle.cpp to 1 and recompiling LAMMPS.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about these fixes is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to these fixes.  No global or per-atom quantities are
-stored by these fixes for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of these fixes
-can be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a>
-command.  These fixes are not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>These fixes are part of the RIGID package.  They are only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>For computational efficiency, there can only be one shake or rattle
-fix defined in a simulation.</p>
-<p>If you use a tolerance that is too large or a max-iteration count that
+stored by these fixes for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of these fixes
+can be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A>
+command.  These fixes are not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>These fixes are part of the RIGID package.  They are only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>For computational efficiency, there can only be one shake or rattle
+fix defined in a simulation.
+</P>
+<P>If you use a tolerance that is too large or a max-iteration count that
 is too small, the constraints will not be enforced very strongly,
 which can lead to poor energy conservation.  You can test for this in
 your system by running a constant NVE simulation with a particular set
-of SHAKE parameters and monitoring the energy versus time.</p>
-<p>SHAKE or RATTLE should not be used to contrain an angle at 180 degrees
-(e.g. linear CO2 molecule).  This causes numeric difficulties.</p>
-<p><strong>Related commands:</strong> none</p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="ryckaert"><strong>(Ryckaert)</strong> J.-P. Ryckaert, G. Ciccotti and H. J. C. Berendsen,
-J of Comp Phys, 23, 327-341 (1977).</p>
-<p id="andersen"><strong>(Andersen)</strong> H. Andersen, J of Comp Phys, 52, 24-34 (1983).</p>
-</div>
-</div>
+of SHAKE parameters and monitoring the energy versus time.
+</P>
+<P>SHAKE or RATTLE should not be used to contrain an angle at 180 degrees
+(e.g. linear CO2 molecule).  This causes numeric difficulties.
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Ryckaert"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Ryckaert)</B> J.-P. Ryckaert, G. Ciccotti and H. J. C. Berendsen, 
+J of Comp Phys, 23, 327-341 (1977).
+</P>
+<A NAME = "Andersen"></A>
 
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-    <script type="text/javascript" src="_static/js/theme.js"></script>
-  
-
-  
-  
-  <script type="text/javascript">
-      jQuery(function () {
-          SphinxRtdTheme.StickyNav.enable();
-      });
-  </script>
-   
-
-</body>
-</html>
\ No newline at end of file
+<P><B>(Andersen)</B> H. Andersen, J of Comp Phys, 52, 24-34 (1983).
+</P>
+</HTML>
diff --git a/doc/fix_smd.html b/doc/fix_smd.html
index e6e0335784..ececffdc41 100644
--- a/doc/fix_smd.html
+++ b/doc/fix_smd.html
@@ -1,324 +1,162 @@
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-            
-  <div class="section" id="fix-smd-command">
-<span id="index-0"></span><h1>fix smd command<a class="headerlink" href="#fix-smd-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID smd type values keyword values
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>smd  = style name of this fix command</li>
-<li>mode = <em>cvel</em> or <em>cfor</em> to select constant velocity or constant force SMD</li>
-</ul>
-<pre class="literal-block">
-<em>cvel</em> values = K vel
+
+
+<HR>
+
+<H3>fix smd command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID smd type values keyword values 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>smd  = style name of this fix command 
+
+<LI>mode = <I>cvel</I> or <I>cfor</I> to select constant velocity or constant force SMD 
+
+<PRE>  <I>cvel</I> values = K vel
     K = spring constant (force/distance units)
-    vel = velocity of pulling (distance/time units)
-  <em>cfor</em> values = force
-    force = pulling force (force units)
-</pre>
-<ul class="simple">
-<li>keyword = <em>tether</em> or <em>couple</em></li>
-</ul>
-<pre class="literal-block">
-<em>tether</em> values = x y z R0
+    vel = velocity of pulling (distance/time units) 
+  <I>cfor</I> values = force
+    force = pulling force (force units) 
+</PRE>
+<LI>keyword = <I>tether</I> or <I>couple</I> 
+
+<PRE>  <I>tether</I> values = x y z R0
     x,y,z = point to which spring is tethered
     R0 = distance of end of spring from tether point (distance units)
-  <em>couple</em> values = group-ID2 x y z R0
+  <I>couple</I> values = group-ID2 x y z R0
     group-ID2 = 2nd group to couple to fix group with a spring
     x,y,z = direction of spring, automatically computed with 'auto'
-    R0 = distance of end of spring (distance units)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix  pull    cterm smd cvel 20.0 -0.00005 tether NULL NULL 100.0 0.0
+    R0 = distance of end of spring (distance units) 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix  pull    cterm smd cvel 20.0 -0.00005 tether NULL NULL 100.0 0.0
 fix  pull    cterm smd cvel 20.0 -0.0001 tether 25.0 25 25.0 0.0
 fix  stretch cterm smd cvel 20.0  0.0001 couple nterm auto auto auto 0.0
-fix  pull    cterm smd cfor  5.0 tether 25.0 25.0 25.0 0.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This fix implements several options of steered MD (SMD) as reviewed in
-<span class="xref std std-ref">(Izrailev)</span>, which allows to induce conformational changes
+fix  pull    cterm smd cfor  5.0 tether 25.0 25.0 25.0 0.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This fix implements several options of steered MD (SMD) as reviewed in
+<A HREF = "#Izrailev">(Izrailev)</A>, which allows to induce conformational changes
 in systems and to compute the potential of mean force (PMF) along the
-assumed reaction coordinate <span class="xref std std-ref">(Park)</span> based on Jarzynski&#8217;s
-equality <span class="xref std std-ref">(Jarzynski)</span>.  This fix borrows a lot from <a class="reference internal" href="fix_spring.html"><em>fix spring</em></a> and <a class="reference internal" href="fix_setforce.html"><em>fix setforce</em></a>.</p>
-<p>You can apply a moving spring force to a group of atoms (<em>tether</em>
-style) or between two groups of atoms (<em>couple</em> style).  The spring
-can then be used in either constant velocity (<em>cvel</em>) mode or in
-constant force (<em>cfor</em>) mode to induce transitions in your systems.
-When running in <em>tether</em> style, you may need some way to fix some
-other part of the system (e.g. via <a class="reference internal" href="fix_spring_self.html"><em>fix spring/self</em></a>)</p>
-<p>The <em>tether</em> style attaches a spring between a point at a distance of
-R0 away from a fixed point <em>x,y,z</em> and the center of mass of the fix
+assumed reaction coordinate <A HREF = "#Park">(Park)</A> based on Jarzynski's
+equality <A HREF = "#Jarzynski">(Jarzynski)</A>.  This fix borrows a lot from <A HREF = "fix_spring.html">fix
+spring</A> and <A HREF = "fix_setforce.html">fix setforce</A>.
+</P>
+<P>You can apply a moving spring force to a group of atoms (<I>tether</I>
+style) or between two groups of atoms (<I>couple</I> style).  The spring
+can then be used in either constant velocity (<I>cvel</I>) mode or in
+constant force (<I>cfor</I>) mode to induce transitions in your systems.
+When running in <I>tether</I> style, you may need some way to fix some
+other part of the system (e.g. via <A HREF = "fix_spring_self.html">fix
+spring/self</A>)
+</P>
+<P>The <I>tether</I> style attaches a spring between a point at a distance of
+R0 away from a fixed point <I>x,y,z</I> and the center of mass of the fix
 group of atoms.  A restoring force of magnitude K (R - R0) Mi / M is
-applied to each atom in the group where <em>K</em> is the spring constant, Mi
+applied to each atom in the group where <I>K</I> is the spring constant, Mi
 is the mass of the atom, and M is the total mass of all atoms in the
-group.  Note that <em>K</em> thus represents the total force on the group of
-atoms, not a per-atom force.</p>
-<p>In <em>cvel</em> mode the distance R is incremented or decremented
+group.  Note that <I>K</I> thus represents the total force on the group of
+atoms, not a per-atom force.
+</P>
+<P>In <I>cvel</I> mode the distance R is incremented or decremented
 monotonously according to the pulling (or pushing) velocity.
-In <em>cfor</em> mode a constant force is added and the actual distance
-in direction of the spring is recorded.</p>
-<p>The <em>couple</em> style links two groups of atoms together.  The first
+In <I>cfor</I> mode a constant force is added and the actual distance
+in direction of the spring is recorded.
+</P>
+<P>The <I>couple</I> style links two groups of atoms together.  The first
 group is the fix group; the second is specified by group-ID2.  The
 groups are coupled together by a spring that is at equilibrium when
-the two groups are displaced by a vector in direction <em>x,y,z</em> with
+the two groups are displaced by a vector in direction <I>x,y,z</I> with
 respect to each other and at a distance R0 from that displacement.
-Note that <em>x,y,z</em> only provides a direction and will be internally
-normalized. But since it represents the <em>absolute</em> displacement of
+Note that <I>x,y,z</I> only provides a direction and will be internally
+normalized. But since it represents the <I>absolute</I> displacement of
 group-ID2 relative to the fix group, (1,1,0) is a different spring
 than (-1,-1,0).  For each vector component, the displacement can be
-described with the <em>auto</em> parameter. In this case the direction is
+described with the <I>auto</I> parameter. In this case the direction is
 recomputed in every step, which can be useful for steering a local
 process where the whole object undergoes some other change.  When the
 relative positions and distance between the two groups are not in
 equilibrium, the same spring force described above is applied to atoms
-in each of the two groups.</p>
-<p>For both the <em>tether</em> and <em>couple</em> styles, any of the x,y,z values can
+in each of the two groups.
+</P>
+<P>For both the <I>tether</I> and <I>couple</I> styles, any of the x,y,z values can
 be specified as NULL which means do not include that dimension in the
-distance calculation or force application.</p>
-<p>For constant velocity pulling (<em>cvel</em> mode), the running integral
+distance calculation or force application.
+</P>
+<P>For constant velocity pulling (<I>cvel</I> mode), the running integral 
 over the pulling force in direction of the spring is recorded and
-can then later be used to compute the potential of mean force (PMF)
+can then later be used to compute the potential of mean force (PMF) 
 by averaging over multiple independent trajectories along the same
-pulling path.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>The fix stores the direction of the spring, current pulling target
-distance and the running PMF to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.
-See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for info on how to
+pulling path.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>The fix stores the direction of the spring, current pulling target
+distance and the running PMF to <A HREF = "restart.html">binary restart files</A>.
+See the <A HREF = "read_restart.html">read_restart</A> command for info on how to
 re-specify a fix in an input script that reads a restart file, so that
-the operation of the fix continues in an uninterrupted fashion.</p>
-<p>None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options are relevant to this
-fix.</p>
-<p>This fix computes a vector list of 7 quantities, which can be accessed
-by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The
+the operation of the fix continues in an uninterrupted fashion.
+</P>
+<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
+fix.
+</P>
+<P>This fix computes a vector list of 7 quantities, which can be accessed
+by various <A HREF = "Section_howto.html#howto_15">output commands</A>.  The
 quantities in the vector are in this order: the x-, y-, and
 z-component of the pulling force, the total force in direction of the
 pull, the equilibrium distance of the spring, the distance between the
 two reference points, and finally the accumulated PMF (the sum of
-pulling forces times displacement).</p>
-<p>The force is the total force on the group of atoms by the spring.  In
-the case of the <em>couple</em> style, it is the force on the fix group
+pulling forces times displacement).
+</P>
+<P>The force is the total force on the group of atoms by the spring.  In
+the case of the <I>couple</I> style, it is the force on the fix group
 (group-ID) or the negative of the force on the 2nd group (group-ID2).
-The vector values calculated by this fix are &#8220;extensive&#8221;.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the USER-MISC package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_drag.html"><em>fix drag</em></a>, <a class="reference internal" href="fix_spring.html"><em>fix spring</em></a>,
-<a class="reference internal" href="fix_spring_self.html"><em>fix spring/self</em></a>,
-<a class="reference internal" href="fix_spring_rg.html"><em>fix spring/rg</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="israilev"><strong>(Izrailev)</strong> Izrailev, Stepaniants, Isralewitz, Kosztin, Lu, Molnar,
+The vector values calculated by this fix are "extensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the USER-MISC package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_drag.html">fix drag</A>, <A HREF = "fix_spring.html">fix spring</A>, 
+<A HREF = "fix_spring_self.html">fix spring/self</A>, 
+<A HREF = "fix_spring_rg.html">fix spring/rg</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
+
+<A NAME = "Israilev"></A>
+
+<P><B>(Izrailev)</B> Izrailev, Stepaniants, Isralewitz, Kosztin, Lu, Molnar,
 Wriggers, Schulten. Computational Molecular Dynamics: Challenges,
 Methods, Ideas, volume 4 of Lecture Notes in Computational Science and
-Engineering, pp. 39-65. Springer-Verlag, Berlin, 1998.</p>
-<p><strong>(Park)</strong>
-Park, Schulten, J. Chem. Phys. 120 (13), 5946 (2004)</p>
-<p><strong>(Jarzynski)</strong>
-Jarzynski, Phys. Rev. Lett. 78, 2690 (1997)</p>
-</div>
-</div>
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\ No newline at end of file
+Engineering, pp. 39-65. Springer-Verlag, Berlin, 1998.
+</P>
+<P><B>(Park)</B>
+Park, Schulten, J. Chem. Phys. 120 (13), 5946 (2004)
+</P>
+<P><B>(Jarzynski)</B>
+Jarzynski, Phys. Rev. Lett. 78, 2690 (1997)
+</P>
+</HTML>
diff --git a/doc/fix_spring.html b/doc/fix_spring.html
index 329ec9650c..80d6d695df 100644
--- a/doc/fix_spring.html
+++ b/doc/fix_spring.html
@@ -1,326 +1,151 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="fix-spring-command">
-<span id="index-0"></span><h1>fix spring command<a class="headerlink" href="#fix-spring-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID spring keyword values
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>spring = style name of this fix command</li>
-<li>keyword = <em>tether</em> or <em>couple</em></li>
-</ul>
-<pre class="literal-block">
-<em>tether</em> values = K x y z R0
+
+
+<HR>
+
+<H3>fix spring command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID spring keyword values 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>spring = style name of this fix command 
+
+<LI>keyword = <I>tether</I> or <I>couple</I> 
+
+<PRE>  <I>tether</I> values = K x y z R0
     K = spring constant (force/distance units)
     x,y,z = point to which spring is tethered
     R0 = equilibrium distance from tether point (distance units)
-  <em>couple</em> values = group-ID2 K x y z R0
+  <I>couple</I> values = group-ID2 K x y z R0
     group-ID2 = 2nd group to couple to fix group with a spring
     K = spring constant (force/distance units)
     x,y,z = direction of spring
-    R0 = equilibrium distance of spring (distance units)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix pull ligand spring tether 50.0 0.0 0.0 0.0 0.0
+    R0 = equilibrium distance of spring (distance units) 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix pull ligand spring tether 50.0 0.0 0.0 0.0 0.0
 fix pull ligand spring tether 50.0 0.0 0.0 0.0 5.0
 fix pull ligand spring tether 50.0 NULL NULL 2.0 3.0
 fix 5 bilayer1 spring couple bilayer2 100.0 NULL NULL 10.0 0.0
 fix longitudinal pore spring couple ion 100.0 NULL NULL -20.0 0.0
-fix radial pore spring couple ion 100.0 0.0 0.0 NULL 5.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Apply a spring force to a group of atoms or between two groups of
+fix radial pore spring couple ion 100.0 0.0 0.0 NULL 5.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Apply a spring force to a group of atoms or between two groups of
 atoms.  This is useful for applying an umbrella force to a small
 molecule or lightly tethering a large group of atoms (e.g. all the
 solvent or a large molecule) to the center of the simulation box so
-that it doesn&#8217;t wander away over the course of a long simulation.  It
+that it doesn't wander away over the course of a long simulation.  It
 can also be used to hold the centers of mass of two groups of atoms at
-a given distance or orientation with respect to each other.</p>
-<p>The <em>tether</em> style attaches a spring between a fixed point <em>x,y,z</em> and
+a given distance or orientation with respect to each other.
+</P>
+<P>The <I>tether</I> style attaches a spring between a fixed point <I>x,y,z</I> and
 the center of mass of the fix group of atoms.  The equilibrium
 position of the spring is R0.  At each timestep the distance R from
 the center of mass of the group of atoms to the tethering point is
 computed, taking account of wrap-around in a periodic simulation box.
 A restoring force of magnitude K (R - R0) Mi / M is applied to each
-atom in the group where <em>K</em> is the spring constant, Mi is the mass of
+atom in the group where <I>K</I> is the spring constant, Mi is the mass of
 the atom, and M is the total mass of all atoms in the group.  Note
-that <em>K</em> thus represents the total force on the group of atoms, not a
-per-atom force.</p>
-<p>The <em>couple</em> style links two groups of atoms together.  The first
+that <I>K</I> thus represents the total force on the group of atoms, not a
+per-atom force.
+</P>
+<P>The <I>couple</I> style links two groups of atoms together.  The first
 group is the fix group; the second is specified by group-ID2.  The
 groups are coupled together by a spring that is at equilibrium when
-the two groups are displaced by a vector <em>x,y,z</em> with respect to each
-other and at a distance R0 from that displacement.  Note that <em>x,y,z</em>
+the two groups are displaced by a vector <I>x,y,z</I> with respect to each
+other and at a distance R0 from that displacement.  Note that <I>x,y,z</I>
 is the equilibrium displacement of group-ID2 relative to the fix
 group.  Thus (1,1,0) is a different spring than (-1,-1,0).  When the
 relative positions and distance between the two groups are not in
 equilibrium, the same spring force described above is applied to atoms
-in each of the two groups.</p>
-<p>For both the <em>tether</em> and <em>couple</em> styles, any of the x,y,z values can
+in each of the two groups.
+</P>
+<P>For both the <I>tether</I> and <I>couple</I> styles, any of the x,y,z values can
 be specified as NULL which means do not include that dimension in the
-distance calculation or force application.</p>
-<p>The first example above pulls the ligand towards the point (0,0,0).
+distance calculation or force application.
+</P>
+<P>The first example above pulls the ligand towards the point (0,0,0).
 The second example holds the ligand near the surface of a sphere of
 radius 5 around the point (0,0,0).  The third example holds the ligand
-a distance 3 away from the z=2 plane (on either side).</p>
-<p>The fourth example holds 2 bilayers a distance 10 apart in z.  For the
+a distance 3 away from the z=2 plane (on either side).
+</P>
+<P>The fourth example holds 2 bilayers a distance 10 apart in z.  For the
 last two examples, imagine a pore (a slab of atoms with a cylindrical
 hole cut out) oriented with the pore axis along z, and an ion moving
 within the pore.  The fifth example holds the ion a distance of -20
 below the z = 0 center plane of the pore (umbrella sampling).  The
 last example holds the ion a distance 5 away from the pore axis
-(assuming the center-of-mass of the pore in x,y is the pore axis).</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The center of mass of a group of atoms is calculated
-in &#8220;unwrapped&#8221; coordinates using atom image flags, which means that
-the group can straddle a periodic boundary.  See the <a class="reference internal" href="dump.html"><em>dump</em></a>
+(assuming the center-of-mass of the pore in x,y is the pore axis).
+</P>
+<P>IMPORTANT NOTE: The center of mass of a group of atoms is calculated
+in "unwrapped" coordinates using atom image flags, which means that
+the group can straddle a periodic boundary.  See the <A HREF = "dump.html">dump</A>
 doc page for a discussion of unwrapped coordinates.  It also means
 that a spring connecting two groups or a group and the tether point
 can cross a periodic boundary and its length be calculated correctly.
 One exception is for rigid bodies, which should not be used with the
 fix spring command, if the rigid body will cross a periodic boundary.
 This is because image flags for rigid bodies are used in a different
-way, as explained on the <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> doc page.</p>
-</div>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
-fix to add the energy stored in the spring to the system&#8217;s potential
-energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
-<p>This fix computes a global scalar which can be accessed by various
-<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
-spring energy = 0.5 * K * r^2.</p>
-<p>This fix also computes global 4-vector which can be accessed by
-various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The first 3
+way, as explained on the <A HREF = "fix_rigid.html">fix rigid</A> doc page.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>. 
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+fix to add the energy stored in the spring to the system's potential
+energy as part of <A HREF = "thermo_style.html">thermodynamic output</A>.
+</P>
+<P>This fix computes a global scalar which can be accessed by various
+<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
+spring energy = 0.5 * K * r^2.
+</P>
+<P>This fix also computes global 4-vector which can be accessed by
+various <A HREF = "Section_howto.html#howto_15">output commands</A>.  The first 3
 quantities in the vector are xyz components of the total force added
-to the group of atoms by the spring.  In the case of the <em>couple</em>
+to the group of atoms by the spring.  In the case of the <I>couple</I>
 style, it is the force on the fix group (group-ID) or the negative of
 the force on the 2nd group (group-ID2).  The 4th quantity in the
 vector is the magnitude of the force added by the spring, as a
-positive value if (r-R0) &gt; 0 and a negative value if (r-R0) &lt; 0.  This
+positive value if (r-R0) > 0 and a negative value if (r-R0) < 0.  This
 sign convention can be useful when using the spring force to compute a
-potential of mean force (PMF).</p>
-<p>The scalar and vector values calculated by this fix are &#8220;extensive&#8221;.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
-<p>The forces due to this fix are imposed during an energy minimization,
-invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you want the spring energy to be included in the
+potential of mean force (PMF).
+</P>
+<P>The scalar and vector values calculated by this fix are "extensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.
+</P>
+<P>The forces due to this fix are imposed during an energy minimization,
+invoked by the <A HREF = "minimize.html">minimize</A> command.
+</P>
+<P>IMPORTANT NOTE: If you want the spring energy to be included in the
 total potential energy of the system (the quantity being minimized),
-you MUST enable the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option for
-this fix.</p>
-</div>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_drag.html"><em>fix drag</em></a>, <a class="reference internal" href="fix_spring_self.html"><em>fix spring/self</em></a>,
-<a class="reference internal" href="fix_spring_rg.html"><em>fix spring/rg</em></a>, <a class="reference internal" href="fix_smd.html"><em>fix smd</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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\ No newline at end of file
+you MUST enable the <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option for
+this fix.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_drag.html">fix drag</A>, <A HREF = "fix_spring_self.html">fix spring/self</A>, 
+<A HREF = "fix_spring_rg.html">fix spring/rg</A>, <A HREF = "fix_smd.html">fix smd</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_spring_rg.html b/doc/fix_spring_rg.html
index 61b0244c11..535e088be6 100644
--- a/doc/fix_spring_rg.html
+++ b/doc/fix_spring_rg.html
@@ -1,253 +1,72 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="fix-spring-rg-command">
-<span id="index-0"></span><h1>fix spring/rg command<a class="headerlink" href="#fix-spring-rg-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID spring/rg K RG0
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>spring/rg = style name of this fix command</li>
-<li>K = harmonic force constant (force/distance units)</li>
-<li>RG0 = target radius of gyration to constrain to (distance units)</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>if RG0 = NULL, use the current RG as the target value
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 protein spring/rg 5.0 10.0
-fix 2 micelle spring/rg 5.0 NULL
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Apply a harmonic restraining force to atoms in the group to affect
+
+
+<HR>
+
+<H3>fix spring/rg command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID spring/rg K RG0 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>spring/rg = style name of this fix command
+<LI>K = harmonic force constant (force/distance units)
+<LI>RG0 = target radius of gyration to constrain to (distance units) 
+</UL>
+<PRE>  if RG0 = NULL, use the current RG as the target value 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 protein spring/rg 5.0 10.0
+fix 2 micelle spring/rg 5.0 NULL 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Apply a harmonic restraining force to atoms in the group to affect
 their central moment about the center of mass (radius of gyration).
 This fix is useful to encourage a protein or polymer to fold/unfold
 and also when sampling along the radius of gyration as a reaction
-coordinate (i.e. for protein folding).</p>
-<p>The radius of gyration is defined as RG in the first formula.  The
+coordinate (i.e. for protein folding).
+</P>
+<P>The radius of gyration is defined as RG in the first formula.  The
 energy of the constraint and associated force on each atom is given by
 the second and third formulas, when the group is at a different RG
-than the target value RG0.</p>
-<img alt="_images/fix_spring_rg.jpg" class="align-center" src="_images/fix_spring_rg.jpg" />
-<p>The (xi - center-of-mass) term is computed taking into account
+than the target value RG0.
+</P>
+<CENTER><IMG SRC = "Eqs/fix_spring_rg.jpg">
+</CENTER>
+<P>The (xi - center-of-mass) term is computed taking into account
 periodic boundary conditions, m_i is the mass of the atom, and M is
 the mass of the entire group.  Note that K is thus a force constant
-for the aggregate force on the group of atoms, not a per-atom force.</p>
-<p>If RG0 is specified as NULL, then the RG of the group is computed at
-the time the fix is specified, and that value is used as the target.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+for the aggregate force on the group of atoms, not a per-atom force.
+</P>
+<P>If RG0 is specified as NULL, then the RG of the group is computed at
+the time the fix is specified, and that value is used as the target.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
-This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_spring.html"><em>fix spring</em></a>, <a class="reference internal" href="fix_spring_self.html"><em>fix spring/self</em></a>
-<a class="reference internal" href="fix_drag.html"><em>fix drag</em></a>, <a class="reference internal" href="fix_smd.html"><em>fix smd</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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-          </div>
-          <footer>
-  
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+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_spring.html">fix spring</A>, <A HREF = "fix_spring_self.html">fix spring/self</A>
+<A HREF = "fix_drag.html">fix drag</A>, <A HREF = "fix_smd.html">fix smd</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_spring_self.html b/doc/fix_spring_self.html
index d3ee397f21..7665abdddf 100644
--- a/doc/fix_spring_self.html
+++ b/doc/fix_spring_self.html
@@ -1,266 +1,84 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-spring-self-command">
-<span id="index-0"></span><h1>fix spring/self command<a class="headerlink" href="#fix-spring-self-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID spring/self K dir
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>spring/self = style name of this fix command</li>
-<li>K = spring constant (force/distance units)</li>
-<li>dir = xyz, xy, xz, yz, x, y, or z (optional, default: xyz)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix tether boundary-atoms spring/self 10.0
-fix zrest  move spring/self 10.0 z
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Apply a spring force independently to each atom in the group to tether
+
+
+<HR>
+
+<H3>fix spring/self command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID spring/self K dir 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>spring/self = style name of this fix command
+<LI>K = spring constant (force/distance units)
+<LI>dir = xyz, xy, xz, yz, x, y, or z (optional, default: xyz) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix tether boundary-atoms spring/self 10.0
+fix zrest  move spring/self 10.0 z 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Apply a spring force independently to each atom in the group to tether
 it to its initial position.  The initial position for each atom is its
 location at the time the fix command was issued.  At each timestep,
 the magnitude of the force on each atom is -Kr, where r is the
 displacement of the atom from its current position to its initial
 position.  The distance r correctly takes into account any crossings
 of periodic boundary by the atom since it was in its intitial
-position.</p>
-<p>With the (optional) dir flag, one can select in which direction the
+position.
+</P>
+<P>With the (optional) dir flag, one can select in which direction the
 spring force is applied. By default, the restraint is applied in all
 directions, but it can be limited to the xy-, xz-, yz-plane and the
 x-, y-, or z-direction, thus restraining the atoms to a line or a
-plane, respectively.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>This fix writes the original coordinates of tethered atoms to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so that the spring effect will be the
+plane, respectively.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>This fix writes the original coordinates of tethered atoms to <A HREF = "restart.html">binary
+restart files</A>, so that the spring effect will be the
 same in a restarted simulation.  See the
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for info on how to re-specify
+<A HREF = "read_restart.html">read_restart</A> command for info on how to re-specify
 a fix in an input script that reads a restart file, so that the
-operation of the fix continues in an uninterrupted fashion.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
-fix to add the energy stored in the per-atom springs to the system&#8217;s
-potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
-<p>This fix computes a global scalar which can be accessed by various
-<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is an
+operation of the fix continues in an uninterrupted fashion.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+fix to add the energy stored in the per-atom springs to the system's
+potential energy as part of <A HREF = "thermo_style.html">thermodynamic output</A>.
+</P>
+<P>This fix computes a global scalar which can be accessed by various
+<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is an
 energy which is the sum of the spring energy for each atom, where the
 per-atom energy is 0.5 * K * r^2.  The scalar value calculated by this
-fix is &#8220;extensive&#8221;.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
-<p>The forces due to this fix are imposed during an energy minimization,
-invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you want the per-atom spring energy to be included
+fix is "extensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.
+</P>
+<P>The forces due to this fix are imposed during an energy minimization,
+invoked by the <A HREF = "minimize.html">minimize</A> command.
+</P>
+<P>IMPORTANT NOTE: If you want the per-atom spring energy to be included
 in the total potential energy of the system (the quantity being
-minimized), you MUST enable the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em>
-option for this fix.</p>
-</div>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_drag.html"><em>fix drag</em></a>, <a class="reference internal" href="fix_spring.html"><em>fix spring</em></a>,
-<a class="reference internal" href="fix_smd.html"><em>fix smd</em></a>, <a class="reference internal" href="fix_spring_rg.html"><em>fix spring/rg</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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+minimized), you MUST enable the <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I>
+option for this fix.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_drag.html">fix drag</A>, <A HREF = "fix_spring.html">fix spring</A>, 
+<A HREF = "fix_smd.html">fix smd</A>, <A HREF = "fix_spring_rg.html">fix spring/rg</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_srd.html b/doc/fix_srd.html
index b2408e6ae1..9c87160d74 100644
--- a/doc/fix_srd.html
+++ b/doc/fix_srd.html
@@ -1,186 +1,69 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="fix-srd-command">
-<span id="index-0"></span><h1>fix srd command<a class="headerlink" href="#fix-srd-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID srd N groupbig-ID Tsrd hgrid seed keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>srd = style name of this fix command</li>
-<li>N = reset SRD particle velocities every this many timesteps</li>
-<li>groupbig-ID = ID of group of large particles that SRDs interact with</li>
-<li>Tsrd = temperature of SRD particles (temperature units)</li>
-<li>hgrid = grid spacing for SRD grouping (distance units)</li>
-<li>seed = random # seed (positive integer)</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>lamda</em> or <em>collision</em> or <em>overlap</em> or <em>inside</em> or <em>exact</em> or <em>radius</em> or <em>bounce</em> or <em>search</em> or <em>cubic</em> or <em>shift</em> or <em>tstat</em> or <em>rescale</em></li>
-</ul>
-<pre class="literal-block">
-<em>lamda</em> value = mean free path of SRD particles (distance units)
-  <em>collision</em> value = <em>noslip</em> or <em>slip</em> = collision model
-  <em>overlap</em> value = <em>yes</em> or <em>no</em> = whether big particles may overlap
-  <em>inside</em> value = <em>error</em> or <em>warn</em> or <em>ignore</em> = how SRD particles which end up inside a big particle are treated
-  <em>exact</em> value = <em>yes</em> or <em>no</em>
-  <em>radius</em> value = rfactor = scale collision radius by this factor
-  <em>bounce</em> value = Nbounce = max # of collisions an SRD particle can undergo in one timestep
-  <em>search</em> value = sgrid = grid spacing for collision partner searching (distance units)
-  <em>cubic</em> values = style tolerance
-    style = <em>error</em> or <em>warn</em>
-    tolerance = fractional difference allowed (0 &lt;= tol &lt;= 1)
-  <em>shift</em> values = flag shiftseed
-    flag = <em>yes</em> or <em>no</em> or <em>possible</em> = SRD bin shifting for better statistics
-      <em>yes</em> = perform bin shifting each time SRD velocities are rescaled
-      <em>no</em> = no shifting
-      <em>possible</em> = shift depending on mean free path and bin size
+
+
+<HR>
+
+<H3>fix srd command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID srd N groupbig-ID Tsrd hgrid seed keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>srd = style name of this fix command
+<LI>N = reset SRD particle velocities every this many timesteps
+<LI>groupbig-ID = ID of group of large particles that SRDs interact with
+<LI>Tsrd = temperature of SRD particles (temperature units)
+<LI>hgrid = grid spacing for SRD grouping (distance units)
+<LI>seed = random # seed (positive integer) 
+</UL>
+<UL><LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>lamda</I> or <I>collision</I> or <I>overlap</I> or <I>inside</I> or <I>exact</I> or <I>radius</I> or <I>bounce</I> or <I>search</I> or <I>cubic</I> or <I>shift</I> or <I>tstat</I> or <I>rescale</I> 
+
+<PRE>  <I>lamda</I> value = mean free path of SRD particles (distance units)
+  <I>collision</I> value = <I>noslip</I> or <I>slip</I> = collision model
+  <I>overlap</I> value = <I>yes</I> or <I>no</I> = whether big particles may overlap
+  <I>inside</I> value = <I>error</I> or <I>warn</I> or <I>ignore</I> = how SRD particles which end up inside a big particle are treated
+  <I>exact</I> value = <I>yes</I> or <I>no</I>
+  <I>radius</I> value = rfactor = scale collision radius by this factor
+  <I>bounce</I> value = Nbounce = max # of collisions an SRD particle can undergo in one timestep
+  <I>search</I> value = sgrid = grid spacing for collision partner searching (distance units)
+  <I>cubic</I> values = style tolerance
+    style = <I>error</I> or <I>warn</I>
+    tolerance = fractional difference allowed (0 <= tol <= 1)
+  <I>shift</I> values = flag shiftseed
+    flag = <I>yes</I> or <I>no</I> or <I>possible</I> = SRD bin shifting for better statistics
+      <I>yes</I> = perform bin shifting each time SRD velocities are rescaled
+      <I>no</I> = no shifting
+      <I>possible</I> = shift depending on mean free path and bin size
     shiftseed = random # seed (positive integer)
-  <em>tstat</em> value = <em>yes</em> or <em>no</em> = thermostat SRD particles or not
-  <em>rescale</em> value = <em>yes</em> or <em>no</em> or <em>rotate</em> or <em>collide</em> = rescaling of SRD velocities
-    <em>yes</em> = rescale during velocity rotation and collisions
-    <em>no</em> = no rescaling
-    <em>rotate</em> = rescale during velocity rotation, but not collisions
-    <em>collide</em> = rescale during collisions, but not velocity rotation
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 srd srd 10 big 1.0 0.25 482984
-fix 1 srd srd 10 big 0.5 0.25 482984 collision slip search 0.5
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Treat a group of partilces as stochastic rotation dynamics (SRD)
+  <I>tstat</I> value = <I>yes</I> or <I>no</I> = thermostat SRD particles or not
+  <I>rescale</I> value = <I>yes</I> or <I>no</I> or <I>rotate</I> or <I>collide</I> = rescaling of SRD velocities
+    <I>yes</I> = rescale during velocity rotation and collisions
+    <I>no</I> = no rescaling
+    <I>rotate</I> = rescale during velocity rotation, but not collisions
+    <I>collide</I> = rescale during collisions, but not velocity rotation 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 srd srd 10 big 1.0 0.25 482984
+fix 1 srd srd 10 big 0.5 0.25 482984 collision slip search 0.5 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Treat a group of partilces as stochastic rotation dynamics (SRD)
 particles that serve as a background solvent when interacting with big
 (colloidal) particles in groupbig-ID.  The SRD formalism is described
-in <a class="reference internal" href="#hecht"><span>(Hecht)</span></a>.  The key idea behind using SRD particles as a
+in <A HREF = "#Hecht">(Hecht)</A>.  The key idea behind using SRD particles as a
 cheap coarse-grained solvent is that SRD particles do not interact
 with each other, but only with the solute particles, which in LAMMPS
 can be spheroids, ellipsoids, or line segments, or triangles, or rigid
@@ -190,159 +73,185 @@ imbue the SRD particles with fluid-like properties, including an
 effective viscosity.  Thus simulations with large solute particles can
 be run more quickly, to measure solute propoerties like diffusivity
 and viscosity in a background fluid.  The usual LAMMPS fixes for such
-simulations, such as <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a>, <a class="reference internal" href="fix_viscosity.html"><em>fix viscosity</em></a>, and <a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a>,
-can be used in conjunction with the SRD model.</p>
-<p>For more details on how the SRD model is implemented in LAMMPS, <a class="reference internal" href="kspace_style.html#petersen"><span>this paper</span></a> describes the implementation and usage of pure SRD
-fluids.  <a class="reference internal" href="#lechman"><span>This paper</span></a>, which is nearly complete, describes
+simulations, such as <A HREF = "fix_deform.html">fix deform</A>, <A HREF = "fix_viscosity.html">fix
+viscosity</A>, and <A HREF = "fix_nvt_sllod.html">fix nvt/sllod</A>,
+can be used in conjunction with the SRD model.
+</P>
+<P>For more details on how the SRD model is implemented in LAMMPS, <A HREF = "#Petersen">this
+paper</A> describes the implementation and usage of pure SRD
+fluids.  <A HREF = "#Lechman">This paper</A>, which is nearly complete, describes
 the implementation and usage of mixture systems (solute particles in
 an SRD fluid).  See the examples/srd directory for sample input
-scripts using SRD particles in both settings.</p>
-<p>This fix does 2 things:</p>
-<p>(1) It advects the SRD particles, performing collisions between SRD
+scripts using SRD particles in both settings.
+</P>
+<P>This fix does 2 things:
+</P>
+<P>(1) It advects the SRD particles, performing collisions between SRD
 and big particles or walls every timestep, imparting force and torque
 to the big particles.  Collisions also change the position and
-velocity of SRD particles.</p>
-<p>(2) It resets the velocity distribution of SRD particles via random
-rotations every N timesteps.</p>
-<p>SRD particles have a mass, temperature, characteristic timestep
+velocity of SRD particles.
+</P>
+<P>(2) It resets the velocity distribution of SRD particles via random
+rotations every N timesteps.
+</P>
+<P>SRD particles have a mass, temperature, characteristic timestep
 dt_SRD, and mean free path between collisions (lamda).  The
-fundamental equation relating these 4 quantities is</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">lamda</span> <span class="o">=</span> <span class="n">dt_SRD</span> <span class="o">*</span> <span class="n">sqrt</span><span class="p">(</span><span class="n">Kboltz</span> <span class="o">*</span> <span class="n">Tsrd</span> <span class="o">/</span> <span class="n">mass</span><span class="p">)</span>
-</pre></div>
-</div>
-<p>The mass of SRD particles is set by the <a class="reference internal" href="mass.html"><em>mass</em></a> command
+fundamental equation relating these 4 quantities is
+</P>
+<PRE>lamda = dt_SRD * sqrt(Kboltz * Tsrd / mass) 
+</PRE>
+<P>The mass of SRD particles is set by the <A HREF = "mass.html">mass</A> command
 elsewhere in the input script.  The SRD timestep dt_SRD is N times the
-step dt defined by the <a class="reference internal" href="timestep.html"><em>timestep</em></a> command.  Big
-particles move in the normal way via a time integration <a class="reference internal" href="fix.html"><em>fix</em></a>
+step dt defined by the <A HREF = "timestep.html">timestep</A> command.  Big
+particles move in the normal way via a time integration <A HREF = "fix.html">fix</A>
 with a short timestep dt.  SRD particles advect with a large timestep
-dt_SRD &gt;= dt.</p>
-<p>If the <em>lamda</em> keyword is not specified, the the SRD temperature
-<em>Tsrd</em> is used in the above formula to compute lamda.  If the <em>lamda</em>
-keyword is specified, then the <em>Tsrd</em> setting is ignored and the above
-equation is used to compute the SRD temperature.</p>
-<p>The characteristic length scale for the SRD fluid is set by <em>hgrid</em>
+dt_SRD >= dt.
+</P>
+<P>If the <I>lamda</I> keyword is not specified, the the SRD temperature
+<I>Tsrd</I> is used in the above formula to compute lamda.  If the <I>lamda</I>
+keyword is specified, then the <I>Tsrd</I> setting is ignored and the above
+equation is used to compute the SRD temperature.
+</P>
+<P>The characteristic length scale for the SRD fluid is set by <I>hgrid</I>
 which is used to bin SRD particles for purposes of resetting their
 velocities.  Normally hgrid is set to be 1/4 of the big particle
 diameter or smaller, to adequately resolve fluid properties around the
-big particles.</p>
-<p>Lamda cannot be smaller than 0.6 * hgrid, else an error is generated
-(unless the <em>shift</em> keyword is used, see below).  The velocities of
+big particles.
+</P>
+<P>Lamda cannot be smaller than 0.6 * hgrid, else an error is generated
+(unless the <I>shift</I> keyword is used, see below).  The velocities of
 SRD particles are bounded by Vmax, which is set so that an SRD
 particle will not advect further than Dmax = 4*lamda in dt_SRD.  This
 means that roughly speaking, Dmax should not be larger than a big
 particle diameter, else SRDs may pass thru big particles without
-colliding.  A warning is generated if this is the case.</p>
-<p>Collisions between SRD particles and big particles or walls are
+colliding.  A warning is generated if this is the case.
+</P>
+<P>Collisions between SRD particles and big particles or walls are
 modeled as a lightweight SRD point particle hitting a heavy big
 particle of given diameter or a wall at a point on its surface and
 bouncing off with a new velocity.  The collision changes the momentum
 of the SRD particle.  It imparts a force and torque to the big
 particle.  It imparts a force to a wall.  Static or moving SRD walls
-are setup via the <a class="reference internal" href="fix_wall_srd.html"><em>fix wall/srd</em></a> command.  For the
+are setup via the <A HREF = "fix_wall_srd.html">fix wall/srd</A> command.  For the
 remainder of this doc page, a collision of an SRD particle with a wall
 can be viewed as a collision with a big particle of infinite radius
-and mass.</p>
-<p>The <em>collision</em> keyword sets the style of collisions.  The <em>slip</em>
+and mass.
+</P>
+<P>The <I>collision</I> keyword sets the style of collisions.  The <I>slip</I>
 style means that the tangential component of the SRD particle momentum
 is preserved.  Thus a force is imparted to a big particle, but no
 torque.  The normal component of the new SRD velocity is sampled from
-a Gaussian distribution at temperature <em>Tsrd</em>.</p>
-<p>For the <em>noslip</em> style, both the normal and tangential components of
+a Gaussian distribution at temperature <I>Tsrd</I>.
+</P>
+<P>For the <I>noslip</I> style, both the normal and tangential components of
 the new SRD velocity are sampled from a Gaussian distribution at
-temperature <em>Tsrd</em>.  Additionally, a new tangential direction for the
+temperature <I>Tsrd</I>.  Additionally, a new tangential direction for the
 SRD velocity is chosen randomly.  This collision style imparts torque
-to a big particle.  Thus a time integrator <a class="reference internal" href="fix.html"><em>fix</em></a> that rotates
-the big particles appropriately should be used.</p>
-<hr class="docutils" />
-<p>The <em>overlap</em> keyword should be set to <em>yes</em> if two (or more) big
+to a big particle.  Thus a time integrator <A HREF = "fix.html">fix</A> that rotates
+the big particles appropriately should be used.
+</P>
+<HR>
+
+<P>The <I>overlap</I> keyword should be set to <I>yes</I> if two (or more) big
 particles can ever overlap.  This depends on the pair potential
 interaction used for big-big interactions, or could be the case if
-multiple big particles are held together as rigid bodies via the <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> command.  If the <em>overlap</em> keyword is <em>no</em> and
+multiple big particles are held together as rigid bodies via the <A HREF = "fix_rigid.html">fix
+rigid</A> command.  If the <I>overlap</I> keyword is <I>no</I> and
 big particles do in fact overlap, then SRD/big collisions can generate
 an error if an SRD ends up inside two (or more) big particles at once.
-How this error is treated is determined by the <em>inside</em> keyword.
-Running with <em>overlap</em> set to <em>no</em> allows for faster collision
-checking, so it should only be set to <em>yes</em> if needed.</p>
-<p>The <em>inside</em> keyword determines how a collision is treated if the
+How this error is treated is determined by the <I>inside</I> keyword.
+Running with <I>overlap</I> set to <I>no</I> allows for faster collision
+checking, so it should only be set to <I>yes</I> if needed.
+</P>
+<P>The <I>inside</I> keyword determines how a collision is treated if the
 computation determines that the timestep started with the SRD particle
-already inside a big particle.  If the setting is <em>error</em> then this
-generates an error message and LAMMPS stops.  If the setting is <em>warn</em>
+already inside a big particle.  If the setting is <I>error</I> then this
+generates an error message and LAMMPS stops.  If the setting is <I>warn</I>
 then this generates a warning message and the code continues.  If the
-setting is <em>ignore</em> then no message is generated.  One of the output
+setting is <I>ignore</I> then no message is generated.  One of the output
 quantities logged by the fix (see below) tallies the number of such
 events, so it can be monitored.  Note that once an SRD particle is
 inside a big particle, it may remain there for several steps until it
-drifts outside the big particle.</p>
-<p>The <em>exact</em> keyword determines how accurately collisions are computed.
-A setting of <em>yes</em> computes the time and position of each collision as
-SRD and big particles move together.  A setting of <em>no</em> estimates the
+drifts outside the big particle.
+</P>
+<P>The <I>exact</I> keyword determines how accurately collisions are computed.
+A setting of <I>yes</I> computes the time and position of each collision as
+SRD and big particles move together.  A setting of <I>no</I> estimates the
 position of each collision based on the end-of-timestep positions of
-the SRD and big particle.  If <em>overlap</em> is set to yes, the setting of
-the <em>exact</em> keyword is ignored since time-accurate collisions are
-needed.</p>
-<p>The <em>radius</em> keyword scales the effective size of big particles.  If
+the SRD and big particle.  If <I>overlap</I> is set to yes, the setting of
+the <I>exact</I> keyword is ignored since time-accurate collisions are
+needed.
+</P>
+<P>The <I>radius</I> keyword scales the effective size of big particles.  If
 big particles will overlap as they undergo dynamics, then this keyword
 can be used to scale down their effective collision radius by an
-amount <em>rfactor</em>, so that SRD particle will only collide with one big
+amount <I>rfactor</I>, so that SRD particle will only collide with one big
 particle at a time.  For example, in a Lennard-Jones system at a
 temperature of 1.0 (in reduced LJ units), the minimum separation
 bewteen two big particles is as small as about 0.88 sigma.  Thus an
-<em>rfactor</em> value of 0.85 should prevent dual collisions.</p>
-<p>The <em>bounce</em> keyword can be used to limit the maximum number of
+<I>rfactor</I> value of 0.85 should prevent dual collisions.
+</P>
+<P>The <I>bounce</I> keyword can be used to limit the maximum number of
 collisions an SRD particle undergoes in a single timestep as it
 bounces between nearby big particles.  Note that if the limit is
 reached, the SRD can be left inside a big particle.  A setting of 0 is
-the same as no limit.</p>
-<hr class="docutils" />
-<p>There are 2 kinds of bins created and maintained when running an SRD
-simulation.  The first are &#8220;SRD bins&#8221; which are used to bin SRD
+the same as no limit.
+</P>
+<HR>
+
+<P>There are 2 kinds of bins created and maintained when running an SRD
+simulation.  The first are "SRD bins" which are used to bin SRD
 particles and reset their velocities, as discussed above.  The second
-are &#8220;search bins&#8221; which are used to identify SRD/big particle
-collisions.</p>
-<p>The <em>search</em> keyword can be used to choose a search bin size for
+are "search bins" which are used to identify SRD/big particle
+collisions.
+</P>
+<P>The <I>search</I> keyword can be used to choose a search bin size for
 identifying SRD/big particle collisions.  The default is to use the
-<em>hgrid</em> parameter for SRD bins as the search bin size.  Choosing a
+<I>hgrid</I> parameter for SRD bins as the search bin size.  Choosing a
 smaller or large value may be more efficient, depending on the
 problem.  But, in a statistical sense, it should not change the
-simulation results.</p>
-<p>The <em>cubic</em> keyword can be used to generate an error or warning when
+simulation results.
+</P>
+<P>The <I>cubic</I> keyword can be used to generate an error or warning when
 the bin size chosen by LAMMPS creates SRD bins that are non-cubic or
-different than the requested value of <em>hgrid</em> by a specified
-<em>tolerance</em>.  Note that using non-cubic SRD bins can lead to
+different than the requested value of <I>hgrid</I> by a specified
+<I>tolerance</I>.  Note that using non-cubic SRD bins can lead to
 undetermined behavior when rotating the velocities of SRD particles,
-hence LAMMPS tries to protect you from this problem.</p>
-<p>LAMMPS attempts to set the SRD bin size to exactly <em>hgrid</em>.  However,
+hence LAMMPS tries to protect you from this problem.
+</P>
+<P>LAMMPS attempts to set the SRD bin size to exactly <I>hgrid</I>.  However,
 there must be an integer number of bins in each dimension of the
 simulation box.  Thus the actual bin size will depend on the size and
 shape of the overall simulation box.  The actual bin size is printed
-as part of the SRD output when a simulation begins.</p>
-<p>If the actual bin size in non-cubic by an amount exceeding the
+as part of the SRD output when a simulation begins.
+</P>
+<P>If the actual bin size in non-cubic by an amount exceeding the
 tolerance, an error or warning is printed, depending on the style of
-the <em>cubic</em> keyword.  Likewise, if the actual bin size differs from
-the requested <em>hgrid</em> value by an amount exceeding the tolerance, then
-an error or warning is printed.  The <em>tolerance</em> is a fractional
+the <I>cubic</I> keyword.  Likewise, if the actual bin size differs from
+the requested <I>hgrid</I> value by an amount exceeding the tolerance, then
+an error or warning is printed.  The <I>tolerance</I> is a fractional
 difference.  E.g. a tolerance setting of 0.01 on the shape means that
 if the ratio of any 2 bin dimensions exceeds (1 +/- tolerance) then an
 error or warning is generated.  Similarly, if the ratio of any bin
-dimension with <em>hgrid</em> exceeds (1 +/- tolerance), then an error or
-warning is generated.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The fix srd command can be used with simluations the
+dimension with <I>hgrid</I> exceeds (1 +/- tolerance), then an error or
+warning is generated.
+</P>
+<P>IMPORTANT NOTE: The fix srd command can be used with simluations the
 size and/or shape of the simulation box changes.  This can be due to
-non-periodic boundary conditions or the use of fixes such as the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> or <a class="reference internal" href="fix_wall_srd.html"><em>fix wall/srd</em></a> commands
+non-periodic boundary conditions or the use of fixes such as the <A HREF = "fix_deform.html">fix
+deform</A> or <A HREF = "fix_wall_srd.html">fix wall/srd</A> commands
 to impose a shear on an SRD fluid or an interaction with an external
 wall.  If the box size changes then the size of SRD bins must be
 recalculated every reneighboring.  This is not necessary if only the
 box shape changes.  This re-binning is always done so as to fit an
 integer number of bins in the current box dimension, whether it be a
 fixed, shrink-wrapped, or periodic boundary, as set by the
-<a class="reference internal" href="boundary.html"><em>boundary</em></a> command.  If the box size or shape changes,
+<A HREF = "boundary.html">boundary</A> command.  If the box size or shape changes,
 then the size of the search bins must be recalculated avery
 reneighboring.  Note that changing the SRD bin size may alter the
-properties of the SRD fluid, such as its viscosity.</p>
-</div>
-<p>The <em>shift</em> keyword determines whether the coordinates of SRD
+properties of the SRD fluid, such as its viscosity.
+</P>
+<P>The <I>shift</I> keyword determines whether the coordinates of SRD
 particles are randomly shifted when binned for purposes of rotating
 their velocities.  When no shifting is performed, SRD particles are
 binned and the velocity distribution of the set of SRD particles in
@@ -353,25 +262,29 @@ lamda.  If lamda is less than 0.6 of the SRD bin size, then shifting
 is required.  A shift means that all of the SRD particles are shifted
 by a vector whose coordinates are chosen randomly in the range [-1/2
 bin size, 1/2 bin size].  Note that all particles are shifted by the
-same vector.  The specified random number <em>shiftseed</em> is used to
+same vector.  The specified random number <I>shiftseed</I> is used to
 generate these vectors.  This operation sufficiently randomizes which
-SRD particles are in the same bin, even if lamda is small.</p>
-<p>If the <em>shift</em> flag is set to <em>no</em>, then no shifting is performed, but
+SRD particles are in the same bin, even if lamda is small.
+</P>
+<P>If the <I>shift</I> flag is set to <I>no</I>, then no shifting is performed, but
 bin data will be communicated if bins overlap processor boundaries.
-An error will be generated if lamda &lt; 0.6 of the SRD bin size.  If the
-<em>shift</em> flag is set to <em>possible</em>, then shifting is performed only if
-lamda &lt; 0.6 of the SRD bin size.  A warning is generated to let you
-know this is occurring.  If the <em>shift</em> flag is set to <em>yes</em> then
+An error will be generated if lamda < 0.6 of the SRD bin size.  If the
+<I>shift</I> flag is set to <I>possible</I>, then shifting is performed only if
+lamda < 0.6 of the SRD bin size.  A warning is generated to let you
+know this is occurring.  If the <I>shift</I> flag is set to <I>yes</I> then
 shifting is performed regardless of the magnitude of lamda.  Note that
-the <em>shiftseed</em> is not used if the <em>shift</em> flag is set to <em>no</em>, but
-must still be specified.</p>
-<p>Note that shifting of SRD coordinates requires extra communication,
-hence it should not normally be enabled unless required.</p>
-<p>The <em>tstat</em> keyword will thermostat the SRD particles to the specified
-<em>Tsrd</em>.  This is done every N timesteps, during the velocity rotation
+the <I>shiftseed</I> is not used if the <I>shift</I> flag is set to <I>no</I>, but
+must still be specified.
+</P>
+<P>Note that shifting of SRD coordinates requires extra communication,
+hence it should not normally be enabled unless required.
+</P>
+<P>The <I>tstat</I> keyword will thermostat the SRD particles to the specified
+<I>Tsrd</I>.  This is done every N timesteps, during the velocity rotation
 operation, by rescaling the thermal velocity of particles in each SRD
 bin to the desired temperature.  If there is a streaming velocity
-associated with the system, e.g. due to use of the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> command to perform a simulation undergoing
+associated with the system, e.g. due to use of the <A HREF = "fix_deform.html">fix
+deform</A> command to perform a simulation undergoing
 shear, then that is also accounted for.  The mean velocity of each bin
 of SRD particles is set to the position-dependent streaming velocity,
 based on the coordinates of the center of the SRD bin.  Note that
@@ -381,197 +294,117 @@ necessary to thermostat the SRD particles on a bin by bin basis in
 that case.  Also note that for streaming simulations, if no
 thermostatting is performed (the default), then it may take a long
 time for the SRD fluid to come to equilibrium with a velocity profile
-that matches the simulation box deformation.</p>
-<p>The <em>rescale</em> keyword enables rescaling of an SRD particle&#8217;s velocity
+that matches the simulation box deformation.
+</P>
+<P>The <I>rescale</I> keyword enables rescaling of an SRD particle's velocity
 if it would travel more than 4 mean-free paths in an SRD timestep.  If
 an SRD particle exceeds this velocity it is possible it will be lost
 when migrating to other processors or that collisions with big
 particles will be missed, either of which will generate errors.  Thus
 the safest mode is to run with rescaling enabled.  However rescaling
-removes kinetic energy from the system (the particle&#8217;s velocity is
+removes kinetic energy from the system (the particle's velocity is
 reduced).  The latter will not typically be a problem if
-thermostatting is enabled via the <em>tstat</em> keyword or if SRD collisions
+thermostatting is enabled via the <I>tstat</I> keyword or if SRD collisions
 with big particles or walls effectively thermostat the system.  If you
 wish to turn off rescaling (on is the default), e.g. for a pure SRD
 system with no thermostatting so that the temperature does not decline
-over time, the <em>rescale</em> keyword can be used.  The <em>no</em> value turns
+over time, the <I>rescale</I> keyword can be used.  The <I>no</I> value turns
 rescaling off during collisions and the per-bin velocity rotation
-operation.  The <em>collide</em> and <em>rotate</em> values turn it on for
-one of the operations and off for the other.</p>
-<hr class="docutils" />
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">This fix is normally used for simulations with a huge
+operation.  The <I>collide</I> and <I>rotate</I> values turn it on for
+one of the operations and off for the other.
+</P>
+<HR>
+
+<P>IMPORTANT NOTE: This fix is normally used for simulations with a huge
 number of SRD particles relative to the number of big particles,
 e.g. 100 to 1.  In this scenario, computations that involve only big
 particles (neighbor list creation, communication, time integration)
 can slow down dramatically due to the large number of background SRD
-particles.</p>
-</div>
-<p>Three other input script commands will largely overcome this effect,
+particles.
+</P>
+<P>Three other input script commands will largely overcome this effect,
 speeding up an SRD simulation by a significant amount.  These are the
-<a class="reference internal" href="atom_modify.html"><em>atom_modify first</em></a>, <a class="reference internal" href="neigh_modify.html"><em>neigh_modify include</em></a>, and <a class="reference internal" href="comm_modify.html"><em>comm_modify group</em></a>
+<A HREF = "atom_modify.html">atom_modify first</A>, <A HREF = "neigh_modify.html">neigh_modify
+include</A>, and <A HREF = "comm_modify.html">comm_modify group</A>
 commands.  Each takes a group-ID as an argument, which in this case
-should be the group-ID of the big solute particles.</p>
-<p>Additionally, when a <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> for big/big particle
-interactions is specified, the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command
+should be the group-ID of the big solute particles.
+</P>
+<P>Additionally, when a <A HREF = "pair_style.html">pair_style</A> for big/big particle
+interactions is specified, the <A HREF = "pair_coeff.html">pair_coeff</A> command
 should be used to turn off big/SRD interactions, e.g. by setting their
-epsilon or cutoff length to 0.0.</p>
-<p>The &#8220;delete_atoms overlap&#8221; command may be useful in setting up an SRD
+epsilon or cutoff length to 0.0.
+</P>
+<P>The "delete_atoms overlap" command may be useful in setting up an SRD
 simulation to insure there are no initial overlaps between big and SRD
-particles.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
-are relevant to this fix.</p>
-<p>This fix tabulates several SRD statistics which are stored in a vector
-of length 12, which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The vector values calculated
-by this fix are &#8220;intensive&#8221;, meaning they do not scale with the size
+particles.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix.
+</P>
+<P>This fix tabulates several SRD statistics which are stored in a vector
+of length 12, which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  The vector values calculated
+by this fix are "intensive", meaning they do not scale with the size
 of the simulation.  Technically, the first 8 do scale with the size of
 the simulation, but treating them as intensive means they are not
-scaled when printed as part of thermodyanmic output.</p>
-<p>These are the 12 quantities.  All are values for the current timestep,
+scaled when printed as part of thermodyanmic output.
+</P>
+<P>These are the 12 quantities.  All are values for the current timestep,
 except for quantity 5 and the last three, each of which are
-cummulative quantities since the beginning of the run.</p>
-<ul class="simple">
-<li><ol class="first arabic">
-<li># of SRD/big collision checks performed</li>
-</ol>
-</li>
-<li><ol class="first arabic" start="2">
-<li># of SRDs which had a collision</li>
-</ol>
-</li>
-<li><ol class="first arabic" start="3">
-<li># of SRD/big colllisions (including multiple bounces)</li>
-</ol>
-</li>
-<li><ol class="first arabic" start="4">
-<li># of SRD particles inside a big particle</li>
-</ol>
-</li>
-<li><ol class="first arabic" start="5">
-<li># of SRD particles whose velocity was rescaled to be &lt; Vmax</li>
-</ol>
-</li>
-<li><ol class="first arabic" start="6">
-<li># of bins for collision searching</li>
-</ol>
-</li>
-<li><ol class="first arabic" start="7">
-<li># of bins for SRD velocity rotation</li>
-</ol>
-</li>
-<li><ol class="first arabic" start="8">
-<li># of bins in which SRD temperature was computed</li>
-</ol>
-</li>
-<li><ol class="first arabic" start="9">
-<li>SRD temperature</li>
-</ol>
-</li>
-<li><ol class="first arabic" start="10">
-<li># of SRD particles which have undergone max # of bounces</li>
-</ol>
-</li>
-<li><ol class="first arabic" start="11">
-<li>max # of bounces any SRD particle has had in a single step</li>
-</ol>
-</li>
-<li><ol class="first arabic" start="12">
-<li># of reneighborings due to SRD particles moving too far</li>
-</ol>
-</li>
-</ul>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command can only be used if LAMMPS was built with the SRD
-package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
-for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_wall_srd.html"><em>fix wall/srd</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are lamda inferred from Tsrd, collision = noslip,
+cummulative quantities since the beginning of the run.
+</P>
+<UL><LI>(1) # of SRD/big collision checks performed
+<LI>(2) # of SRDs which had a collision
+<LI>(3) # of SRD/big colllisions (including multiple bounces)
+<LI>(4) # of SRD particles inside a big particle
+<LI>(5) # of SRD particles whose velocity was rescaled to be < Vmax
+<LI>(6) # of bins for collision searching
+<LI>(7) # of bins for SRD velocity rotation
+<LI>(8) # of bins in which SRD temperature was computed
+<LI>(9) SRD temperature
+<LI>(10) # of SRD particles which have undergone max # of bounces
+<LI>(11) max # of bounces any SRD particle has had in a single step
+<LI>(12) # of reneighborings due to SRD particles moving too far 
+</UL>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This command can only be used if LAMMPS was built with the SRD
+package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
+for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_wall_srd.html">fix wall/srd</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are lamda inferred from Tsrd, collision = noslip,
 overlap = no, inside = error, exact = yes, radius = 1.0, bounce = 0,
 search = hgrid, cubic = error 0.01, shift = no, tstat = no, and
-rescale = yes.</p>
-<hr class="docutils" />
-<p id="hecht"><strong>(Hecht)</strong> Hecht, Harting, Ihle, Herrmann, Phys Rev E, 72, 011408 (2005).</p>
-<p id="petersen"><strong>(Petersen)</strong> Petersen, Lechman, Plimpton, Grest, in&#8217; t Veld, Schunk, J
-Chem Phys, 132, 174106 (2010).</p>
-<p id="lechman"><strong>(Lechman)</strong> Lechman, et al, in preparation (2010).</p>
-</div>
-</div>
+rescale = yes.
+</P>
+<HR>
 
+<A NAME = "Hecht"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Hecht)</B> Hecht, Harting, Ihle, Herrmann, Phys Rev E, 72, 011408 (2005).
+</P>
+<A NAME = "Petersen"></A>
 
-  <hr/>
+<P><B>(Petersen)</B> Petersen, Lechman, Plimpton, Grest, in' t Veld, Schunk, J
+Chem Phys, 132, 174106 (2010).
+</P>
+<A NAME = "Lechman"></A>
 
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+<P><B>(Lechman)</B> Lechman, et al, in preparation (2010).
+</P>
+</HTML>
diff --git a/doc/fix_store_force.html b/doc/fix_store_force.html
index 043137e5b8..f73bdf65b9 100644
--- a/doc/fix_store_force.html
+++ b/doc/fix_store_force.html
@@ -1,165 +1,47 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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-            
-  <div class="section" id="fix-store-force-command">
-<span id="index-0"></span><h1>fix store/force command<a class="headerlink" href="#fix-store-force-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID store/force
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>store/force = style name of this fix command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all store/force
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Store the forces on atoms in the group at the point during each
+
+
+<HR>
+
+<H3>fix store/force command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID store/force 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>store/force = style name of this fix command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all store/force 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Store the forces on atoms in the group at the point during each
 timestep when the fix is invoked, as described below.  This is useful
 for storing forces before constraints or other boundary conditions are
 computed which modify the forces, so that unmodified forces can be
-<a class="reference internal" href="dump.html"><em>written to a dump file</em></a> or accessed by other <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a> that use per-atom quantities.</p>
-<p>This fix is invoked at the point in the velocity-Verlet timestepping
-immediately after <a class="reference internal" href="pair_style.html"><em>pair</em></a>, <a class="reference internal" href="bond_style.html"><em>bond</em></a>,
-<a class="reference internal" href="angle_style.html"><em>angle</em></a>, <a class="reference internal" href="dihedral_style.html"><em>dihedral</em></a>,
-<a class="reference internal" href="improper_style.html"><em>improper</em></a>, and <a class="reference internal" href="kspace_style.html"><em>long-range</em></a>
+<A HREF = "dump.html">written to a dump file</A> or accessed by other <A HREF = "Section_howto.html#howto_15">output
+commands</A> that use per-atom quantities.
+</P>
+<P>This fix is invoked at the point in the velocity-Verlet timestepping
+immediately after <A HREF = "pair_style.html">pair</A>, <A HREF = "bond_style.html">bond</A>,
+<A HREF = "angle_style.html">angle</A>, <A HREF = "dihedral_style.html">dihedral</A>,
+<A HREF = "improper_style.html">improper</A>, and <A HREF = "kspace_style.html">long-range</A>
 forces have been calculated.  It is the point in the timestep when
 various fixes that compute constraint forces are calculated and
 potentially modify the force on each atom.  Examples of such fixes are
-<a class="reference internal" href="fix_shake.html"><em>fix shake</em></a>, <a class="reference internal" href="fix_wall.html"><em>fix wall</em></a>, and <a class="reference internal" href="fix_indent.html"><em>fix indent</em></a>.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The order in which various fixes are applied which
+<A HREF = "fix_shake.html">fix shake</A>, <A HREF = "fix_wall.html">fix wall</A>, and <A HREF = "fix_indent.html">fix
+indent</A>.
+</P>
+<P>IMPORTANT NOTE: The order in which various fixes are applied which
 operate at the same point during the timestep, is the same as the
 order they are specified in the input script.  Thus normally, if you
 want to store per-atom forces due to force field interactions, before
@@ -167,92 +49,29 @@ constraints are applied, you should list this fix first within that
 set of fixes, i.e. before other fixes that apply constraints.
 However, if you wish to include certain constraints (e.g. fix shake)
 in the stored force, then it could be specified after some fixes and
-before others.</p>
-</div>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
-are relevant to this fix.</p>
-<p>This fix produces a per-atom array which can be accessed by various
-<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The number of columns
+before others.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix.
+</P>
+<P>This fix produces a per-atom array which can be accessed by various
+<A HREF = "Section_howto.html#howto_15">output commands</A>.  The number of columns
 for each atom is 3, and the columns store the x,y,z forces on each
-atom.  The per-atom values be accessed on any timestep.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_store_state.html"><em>fix store_state</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
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-
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-    <p>
-        &copy; Copyright .
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-  
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-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
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-        };
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-      <script type="text/javascript" src="_static/jquery.js"></script>
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\ No newline at end of file
+atom.  The per-atom values be accessed on any timestep.
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_store_state.html">fix store_state</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_store_state.html b/doc/fix_store_state.html
index 44defb1600..641dbf7eae 100644
--- a/doc/fix_store_state.html
+++ b/doc/fix_store_state.html
@@ -1,153 +1,38 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-store-state-command">
-<span id="index-0"></span><h1>fix store/state command<a class="headerlink" href="#fix-store-state-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID store/state N input1 input2 ... keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>store/state = style name of this fix command</li>
-<li>N = store atom attributes every N steps, N = 0 for initial store only</li>
-<li>input = one or more atom attributes</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>possible attributes = id, mol, type, mass,
-                     x, y, z, xs, ys, zs, xu, yu, zu, ix, iy, iz,
-                     vx, vy, vz, fx, fy, fz,
+
+
+<HR>
+
+<H3>fix store/state command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID store/state N input1 input2 ... keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>store/state = style name of this fix command 
+
+<LI>N = store atom attributes every N steps, N = 0 for initial store only 
+
+<LI>input = one or more atom attributes 
+
+<PRE>  possible attributes = id, mol, type, mass,
+ 	                x, y, z, xs, ys, zs, xu, yu, zu, ix, iy, iz,
+		        vx, vy, vz, fx, fy, fz,
                         q, mux, muy, muz,
                         radius, omegax, omegay, omegaz,
                         angmomx, angmomy, angmomz, tqx, tqy, tqz,
                         c_ID, c_ID[N], f_ID, f_ID[N], v_name,
-                        d_name, i_name
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>id = atom ID
+                        d_name, i_name 
+</PRE>
+<PRE>      id = atom ID
       mol = molecule ID
       type = atom type
       mass = atom mass
@@ -169,148 +54,90 @@
       f_ID[I] = Ith column of per-atom array calculated by a fix with ID
       v_name = per-atom vector calculated by an atom-style variable with name
       d_name = per-atom floating point vector name, managed by fix property/atom
-      i_name = per-atom integer vector name, managed by fix property/atom
-</pre></div>
-</div>
-<ul class="simple">
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>com</em></li>
-</ul>
-<pre class="literal-block">
-<em>com</em> value = <em>yes</em> or <em>no</em>
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all store/state 0 x y z
+      i_name = per-atom integer vector name, managed by fix property/atom 
+</PRE>
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>com</I> 
+
+<PRE>  <I>com</I> value = <I>yes</I> or <I>no</I> 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all store/state 0 x y z
 fix 1 all store/state 0 xu yu zu com yes
-fix 2 all store/state 1000 vx vy vz
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a fix that stores attributes for each atom in the group at the
-time the fix is defined.  If <em>N</em> is 0, then the values are never
+fix 2 all store/state 1000 vx vy vz 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a fix that stores attributes for each atom in the group at the
+time the fix is defined.  If <I>N</I> is 0, then the values are never
 updated, so this is a way of archiving an atom attribute at a given
 time for future use in a calculation or output.  See the discussion of
-<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a> that take fixes as
-inputs.  And see for example, the <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a>, <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>, <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a>, <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>,
-and <a class="reference internal" href="variable.html"><em>atom-style variable</em></a> commands.</p>
-<p>If <em>N</em> is not zero, then the attributes will be updated every <em>N</em>
-steps.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Actually, only atom attributes specified by keywords
-like <em>xu</em> or <em>vy</em> are initially stored immediately at the point in
+<A HREF = "Section_howto.html#howto_15">output commands</A> that take fixes as
+inputs.  And see for example, the <A HREF = "compute_reduce.html">compute
+reduce</A>, <A HREF = "fix_ave_atom.html">fix ave/atom</A>, <A HREF = "fix_ave_histo.html">fix
+ave/histo</A>, <A HREF = "fix_ave_spatial.html">fix ave/spatial</A>,
+and <A HREF = "variable.html">atom-style variable</A> commands.
+</P>
+<P>If <I>N</I> is not zero, then the attributes will be updated every <I>N</I>
+steps.
+</P>
+<P>IMPORTANT NOTE: Actually, only atom attributes specified by keywords
+like <I>xu</I> or <I>vy</I> are initially stored immediately at the point in
 your input script when the fix is defined.  Attributes specified by a
 compute, fix, or variable are not initially stored until the first run
 following the fix definition begins.  This is because calculating
 those attributes may require quantities that are not defined in
-between runs.</p>
-</div>
-<p>The list of possible attributes is the same as that used by the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command, which describes their meaning.</p>
-<p>If the <em>com</em> keyword is set to <em>yes</em> then the <em>xu</em>, <em>yu</em>, and <em>zu</em>
+between runs.
+</P>
+<P>The list of possible attributes is the same as that used by the <A HREF = "dump.html">dump
+custom</A> command, which describes their meaning.
+</P>
+<P>If the <I>com</I> keyword is set to <I>yes</I> then the <I>xu</I>, <I>yu</I>, and <I>zu</I>
 inputs store the position of each atom relative to the center-of-mass
 of the group of atoms, instead of storing the absolute position.  This
-option is used by the <a class="reference internal" href="compute_msd.html"><em>compute msd</em></a> command.</p>
-<p>The requested values are stored in a per-atom vector or array as
+option is used by the <A HREF = "compute_msd.html">compute msd</A> command.
+</P>
+<P>The requested values are stored in a per-atom vector or array as
 discussed below.  Zeroes are stored for atoms not in the specified
-group.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>This fix writes the per-atom values it stores to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so that the values can be restored when a
-simulation is restarted.  See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+group.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>This fix writes the per-atom values it stores to <A HREF = "restart.html">binary restart
+files</A>, so that the values can be restored when a
+simulation is restarted.  See the <A HREF = "read_restart.html">read_restart</A>
 command for info on how to re-specify a fix in an input script that
 reads a restart file, so that the operation of the fix continues in an
-uninterrupted fashion.</p>
-<p>None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options are relevant to this
-fix.</p>
-<p>If a single input is specified, this fix produces a per-atom vector.
+uninterrupted fashion.
+</P>
+<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
+fix.
+</P>
+<P>If a single input is specified, this fix produces a per-atom vector.
 If multiple inputs are specified, a per-atom array is produced where
 the number of columns for each atom is the number of inputs.  These
-can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The per-atom values be
-accessed on any timestep.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dump.html"><em>dump custom</em></a>, <a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a>,
-<a class="reference internal" href="fix_property_atom.html"><em>fix property/atom</em></a>, <a class="reference internal" href="variable.html"><em>variable</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option default is com = no.</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-</footer>
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-  
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-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
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\ No newline at end of file
+can be accessed by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  The per-atom values be
+accessed on any timestep.
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dump.html">dump custom</A>, <A HREF = "compute_property_atom.html">compute
+property/atom</A>,
+<A HREF = "fix_property_atom.html">fix property/atom</A>, <A HREF = "variable.html">variable</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option default is com = no.
+</P>
+</HTML>
diff --git a/doc/fix_temp_berendsen.html b/doc/fix_temp_berendsen.html
index 3c616d7e76..6ae3f4ed9a 100644
--- a/doc/fix_temp_berendsen.html
+++ b/doc/fix_temp_berendsen.html
@@ -1,345 +1,190 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="fix-temp-berendsen-command">
-<span id="index-0"></span><h1>fix temp/berendsen command<a class="headerlink" href="#fix-temp-berendsen-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-temp-berendsen-cuda-command">
-<h1>fix temp/berendsen/cuda command<a class="headerlink" href="#fix-temp-berendsen-cuda-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID temp/berendsen Tstart Tstop Tdamp
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>temp/berendsen = style name of this fix command</li>
-<li>Tstart,Tstop = desired temperature at start/end of run</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>Tstart can be a variable (see below)
-</pre></div>
-</div>
-<ul class="simple">
-<li>Tdamp = temperature damping parameter (time units)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all temp/berendsen 300.0 300.0 100.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Reset the temperature of a group of atoms by using a Berendsen
-thermostat <a class="reference internal" href="#berendsen"><span>(Berendsen)</span></a>, which rescales their velocities
-every timestep.</p>
-<p>The thermostat is applied to only the translational degrees of freedom
+
+
+<HR>
+
+<H3>fix temp/berendsen command 
+</H3>
+<H3>fix temp/berendsen/cuda command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID temp/berendsen Tstart Tstop Tdamp 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>temp/berendsen = style name of this fix command 
+
+<LI>Tstart,Tstop = desired temperature at start/end of run 
+
+<PRE>  Tstart can be a variable (see below) 
+</PRE>
+<LI>Tdamp = temperature damping parameter (time units) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all temp/berendsen 300.0 300.0 100.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Reset the temperature of a group of atoms by using a Berendsen
+thermostat <A HREF = "#Berendsen">(Berendsen)</A>, which rescales their velocities
+every timestep.
+</P>
+<P>The thermostat is applied to only the translational degrees of freedom
 for the particles, which is an important consideration for finite-size
 particles which have rotational degrees of freedom are being
 thermostatted with this fix.  The translational degrees of freedom can
 also have a bias velocity removed from them before thermostatting
-takes place; see the description below.</p>
-<p>The desired temperature at each timestep is a ramped value during the
-run from <em>Tstart</em> to <em>Tstop</em>.  The <em>Tdamp</em> parameter is specified in
+takes place; see the description below.
+</P>
+<P>The desired temperature at each timestep is a ramped value during the
+run from <I>Tstart</I> to <I>Tstop</I>.  The <I>Tdamp</I> parameter is specified in
 time units and determines how rapidly the temperature is relaxed.  For
 example, a value of 100.0 means to relax the temperature in a timespan
 of (roughly) 100 time units (tau or fmsec or psec - see the
-<a class="reference internal" href="units.html"><em>units</em></a> command).</p>
-<p><em>Tstart</em> can be specified as an equal-style <a class="reference internal" href="variable.html"><em>variable</em></a>.
-In this case, the <em>Tstop</em> setting is ignored.  If the value is a
+<A HREF = "units.html">units</A> command).
+</P>
+<P><I>Tstart</I> can be specified as an equal-style <A HREF = "variable.html">variable</A>.
+In this case, the <I>Tstop</I> setting is ignored.  If the value is a
 variable, it should be specified as v_name, where name is the variable
 name.  In this case, the variable will be evaluated each timestep, and
-its value used to determine the target temperature.</p>
-<p>Equal-style variables can specify formulas with various mathematical
-functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
+its value used to determine the target temperature.
+</P>
+<P>Equal-style variables can specify formulas with various mathematical
+functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
 keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent temperature.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Unlike the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command which
+time.  Thus it is easy to specify a time-dependent temperature.
+</P>
+<P>IMPORTANT NOTE: Unlike the <A HREF = "fix_nh.html">fix nvt</A> command which
 performs Nose/Hoover thermostatting AND time integration, this fix
 does NOT perform time integration.  It only modifies velocities to
 effect thermostatting.  Thus you must use a separate time integration
-fix, like <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> to actually update the positions of
+fix, like <A HREF = "fix_nve.html">fix nve</A> to actually update the positions of
 atoms using the modified velocities.  Likewise, this fix should not
 normally be used on atoms that also have their temperature controlled
-by another fix - e.g. by <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> or <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> commands.</p>
-</div>
-<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
+by another fix - e.g. by <A HREF = "fix_nh.html">fix nvt</A> or <A HREF = "fix_langevin.html">fix
+langevin</A> commands.
+</P>
+<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting.</p>
-<p>This fix computes a temperature each timestep.  To do this, the fix
-creates its own compute of style &#8220;temp&#8221;, as if this command had been
-issued:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp group-ID temp
-</pre></div>
-</div>
-<p>See the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> command for details.  Note
-that the ID of the new compute is the fix-ID + underscore + &#8220;temp&#8221;,
-and the group for the new compute is the same as the fix group.</p>
-<p>Note that this is NOT the compute used by thermodynamic output (see
-the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>.
-This means you can change the attributes of this fix&#8217;s temperature
+thermostatting.
+</P>
+<P>This fix computes a temperature each timestep.  To do this, the fix
+creates its own compute of style "temp", as if this command had been
+issued:
+</P>
+<PRE>compute fix-ID_temp group-ID temp 
+</PRE>
+<P>See the <A HREF = "compute_temp.html">compute temp</A> command for details.  Note
+that the ID of the new compute is the fix-ID + underscore + "temp",
+and the group for the new compute is the same as the fix group.
+</P>
+<P>Note that this is NOT the compute used by thermodynamic output (see
+the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>.
+This means you can change the attributes of this fix's temperature
 (e.g. its degrees-of-freedom) via the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
-during thermodynamic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
-It also means that changing attributes of <em>thermo_temp</em> will have no
-effect on this fix.</p>
-<p>Like other fixes that perform thermostatting, this fix can be used
-with <a class="reference internal" href="compute.html"><em>compute commands</em></a> that calculate a temperature
-after removing a &#8220;bias&#8221; from the atom velocities.  E.g. removing the
+<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
+during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
+custom</A> command using the appropriate compute-ID.
+It also means that changing attributes of <I>thermo_temp</I> will have no
+effect on this fix.
+</P>
+<P>Like other fixes that perform thermostatting, this fix can be used
+with <A HREF = "compute.html">compute commands</A> that calculate a temperature
+after removing a "bias" from the atom velocities.  E.g. removing the
 center-of-mass velocity from a group of atoms or only calculating
 temperature on the x-component of velocity or only calculating
 temperature for atoms in a geometric region.  This is not done by
-default, but only if the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command is used
+default, but only if the <A HREF = "fix_modify.html">fix_modify</A> command is used
 to assign a temperature compute to this fix that includes such a bias
-term.  See the doc pages for individual <a class="reference internal" href="compute.html"><em>compute commands</em></a> to determine which ones include a bias.  In
+term.  See the doc pages for individual <A HREF = "compute.html">compute
+commands</A> to determine which ones include a bias.  In
 this case, the thermostat works in the following manner: the current
 temperature is calculated taking the bias into account, bias is
 removed from each atom, thermostatting is performed on the remaining
-thermal degrees of freedom, and the bias is added back in.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em> suffix are functionally the same as the
+thermal degrees of freedom, and the bias is added back in.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I> suffix are functionally the same as the
 corresponding style without the suffix.  They have been optimized to
 run faster, depending on your available hardware, as discussed in
-<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.  The
+<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.  The
 accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.</p>
-<p>These accelerated styles are part of the USER-CUDA package.  They are
-only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> option is supported by this
-fix.  You can use it to assign a temperature <a class="reference internal" href="compute.html"><em>compute</em></a>
+results, except for round-off and precision issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA package.  They are
+only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
+fix.  You can use it to assign a temperature <A HREF = "compute.html">compute</A>
 you have defined to this fix which will be used in its thermostatting
 procedure, as described above.  For consistency, the group used by
-this fix and by the compute should be the same.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
+this fix and by the compute should be the same.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
 fix to add the energy change implied by a velocity rescaling to the
-system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
-<p>This fix computes a global scalar which can be accessed by various
-<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
+system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
+output</A>.
+</P>
+<P>This fix computes a global scalar which can be accessed by various
+<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
 cummulative energy change due to this fix.  The scalar value
-calculated by this fix is &#8220;extensive&#8221;.</p>
-<p>This fix can ramp its target temperature over multiple runs, using the
-<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
-<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
-<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix can be used with dynamic groups as defined by the
-<a class="reference internal" href="group.html"><em>group</em></a> command.  Likewise it can be used with groups to
+calculated by this fix is "extensive".
+</P>
+<P>This fix can ramp its target temperature over multiple runs, using the
+<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
+<A HREF = "run.html">run</A> command for details of how to do this.
+</P>
+<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix can be used with dynamic groups as defined by the
+<A HREF = "group.html">group</A> command.  Likewise it can be used with groups to
 which atoms are added or deleted over time, e.g. a deposition
 simulation.  However, the conservation properties of the thermostat
 and barostat are defined for systems with a static set of atoms.  You
 may observe odd behavior if the atoms in a group vary dramatically
-over time or the atom count becomes very small.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>,
-<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a>, <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>,
-<a class="reference internal" href="fix_press_berendsen.html"><em>fix press/berendsen</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="berendsen"><strong>(Berendsen)</strong> Berendsen, Postma, van Gunsteren, DiNola, Haak, J Chem
-Phys, 81, 3684 (1984).</p>
-</div>
-</div>
+over time or the atom count becomes very small.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix
+temp/rescale</A>, <A HREF = "fix_langevin.html">fix langevin</A>,
+<A HREF = "fix_modify.html">fix_modify</A>, <A HREF = "compute_temp.html">compute temp</A>,
+<A HREF = "fix_press_berendsen.html">fix press/berendsen</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Berendsen"></A>
 
-           </div>
-          </div>
-          <footer>
-  
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-    <p>
-        &copy; Copyright .
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-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
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-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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\ No newline at end of file
+<P><B>(Berendsen)</B> Berendsen, Postma, van Gunsteren, DiNola, Haak, J Chem
+Phys, 81, 3684 (1984).
+</P>
+</HTML>
diff --git a/doc/fix_temp_csvr.html b/doc/fix_temp_csvr.html
index ed974a46de..41c6e7400e 100644
--- a/doc/fix_temp_csvr.html
+++ b/doc/fix_temp_csvr.html
@@ -1,344 +1,182 @@
+<HTML>
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-            
-  <div class="section" id="fix-temp-csvr-command">
-<span id="index-0"></span><h1>fix temp/csvr command<a class="headerlink" href="#fix-temp-csvr-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-temp-csld-command">
-<h1>fix temp/csld command<a class="headerlink" href="#fix-temp-csld-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID temp/csvr Tstart Tstop Tdamp seed
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID temp/csld Tstart Tstop Tdamp seed
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>temp/csvr or temp/csld = style name of this fix command</li>
-<li>Tstart,Tstop = desired temperature at start/end of run</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>Tstart can be a variable (see below)
-</pre></div>
-</div>
-<ul class="simple">
-<li>Tdamp = temperature damping parameter (time units)</li>
-<li>seed = random number seed to use for white noise (positive integer)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all temp/csvr 300.0 300.0 100.0 54324
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all temp/csld 100.0 300.0 10.0 123321
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Adjust the temperature with a canonical sampling thermostat that uses
-global velocity rescaling with Hamiltonian dynamics (<em>temp/csvr</em>)
-<a class="reference internal" href="#bussi1"><span>(Bussi1)</span></a>, or Langevin dynamics (<em>temp/csld</em>)
-<a class="reference internal" href="#bussi2"><span>(Bussi2)</span></a>.  In the case of <em>temp/csvr</em> the thermostat is
+
+
+<HR>
+
+<H3>fix temp/csvr command 
+</H3>
+<H3>fix temp/csld command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID temp/csvr Tstart Tstop Tdamp seed 
+</PRE>
+<PRE>fix ID group-ID temp/csld Tstart Tstop Tdamp seed 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>temp/csvr or temp/csld = style name of this fix command 
+
+<LI>Tstart,Tstop = desired temperature at start/end of run 
+
+<PRE>  Tstart can be a variable (see below) 
+</PRE>
+<LI>Tdamp = temperature damping parameter (time units) 
+
+<LI>seed = random number seed to use for white noise (positive integer) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all temp/csvr 300.0 300.0 100.0 54324 
+</PRE>
+<PRE>fix 1 all temp/csld 100.0 300.0 10.0 123321 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Adjust the temperature with a canonical sampling thermostat that uses
+global velocity rescaling with Hamiltonian dynamics (<I>temp/csvr</I>)
+<A HREF = "#Bussi1">(Bussi1)</A>, or Langevin dynamics (<I>temp/csld</I>)
+<A HREF = "#Bussi2">(Bussi2)</A>.  In the case of <I>temp/csvr</I> the thermostat is
 similar to the empirical Berendsen thermostat in
-<a class="reference internal" href="fix_temp_berendsen.html"><em>temp/berendsen</em></a>, but chooses the actual
+<A HREF = "fix_temp_berendsen.html">temp/berendsen</A>, but chooses the actual
 scaling factor from a suitably chosen (gaussian) distribution rather
 than having it determined from the time constant directly. In the case
-of <em>temp/csld</em> the velocities are updated to a linear combination of
+of <I>temp/csld</I> the velocities are updated to a linear combination of
 the current velocities with a gaussian distribution of velocities at
-the desired temperature.  Both termostats are applied every timestep.</p>
-<p>The thermostat is applied to only the translational degrees of freedom
+the desired temperature.  Both termostats are applied every timestep.
+</P>
+<P>The thermostat is applied to only the translational degrees of freedom
 for the particles, which is an important consideration for finite-size
 particles which have rotational degrees of freedom are being
 thermostatted with these fixes.  The translational degrees of freedom
 can also have a bias velocity removed from them before thermostatting
-takes place; see the description below.</p>
-<p>The desired temperature at each timestep is a ramped value during the
-run from <em>Tstart</em> to <em>Tstop</em>.  The <em>Tdamp</em> parameter is specified in
+takes place; see the description below.
+</P>
+<P>The desired temperature at each timestep is a ramped value during the
+run from <I>Tstart</I> to <I>Tstop</I>.  The <I>Tdamp</I> parameter is specified in
 time units and determines how rapidly the temperature is relaxed.  For
 example, a value of 100.0 means to relax the temperature in a timespan
 of (roughly) 100 time units (tau or fmsec or psec - see the
-<a class="reference internal" href="units.html"><em>units</em></a> command).</p>
-<p><em>Tstart</em> can be specified as an equal-style <a class="reference internal" href="variable.html"><em>variable</em></a>.
-In this case, the <em>Tstop</em> setting is ignored.  If the value is a
+<A HREF = "units.html">units</A> command).
+</P>
+<P><I>Tstart</I> can be specified as an equal-style <A HREF = "variable.html">variable</A>.
+In this case, the <I>Tstop</I> setting is ignored.  If the value is a
 variable, it should be specified as v_name, where name is the variable
 name.  In this case, the variable will be evaluated each timestep, and
-its value used to determine the target temperature.</p>
-<p>Equal-style variables can specify formulas with various mathematical
-functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
+its value used to determine the target temperature.
+</P>
+<P>Equal-style variables can specify formulas with various mathematical
+functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
 keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent temperature.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Unlike the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command which
+time.  Thus it is easy to specify a time-dependent temperature.
+</P>
+<P>IMPORTANT NOTE: Unlike the <A HREF = "fix_nh.html">fix nvt</A> command which
 performs Nose/Hoover thermostatting AND time integration, these fixes
 do NOT perform time integration. They only modify velocities to effect
 thermostatting.  Thus you must use a separate time integration fix,
-like <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> to actually update the positions of atoms
+like <A HREF = "fix_nve.html">fix nve</A> to actually update the positions of atoms
 using the modified velocities.  Likewise, these fixes should not
 normally be used on atoms that also have their temperature controlled
-by another fix - e.g. by <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> or <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> commands.</p>
-</div>
-<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
+by another fix - e.g. by <A HREF = "fix_nh.html">fix nvt</A> or <A HREF = "fix_langevin.html">fix
+langevin</A> commands.
+</P>
+<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting.</p>
-<p>These fixes compute a temperature each timestep.  To do this, the fix
-creates its own compute of style &#8220;temp&#8221;, as if this command had been
-issued:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp group-ID temp
-</pre></div>
-</div>
-<p>See the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> command for details.  Note
-that the ID of the new compute is the fix-ID + underscore + &#8220;temp&#8221;,
-and the group for the new compute is the same as the fix group.</p>
-<p>Note that this is NOT the compute used by thermodynamic output (see
-the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>.
-This means you can change the attributes of this fix&#8217;s temperature
+thermostatting.
+</P>
+<P>These fixes compute a temperature each timestep.  To do this, the fix
+creates its own compute of style "temp", as if this command had been
+issued:
+</P>
+<PRE>compute fix-ID_temp group-ID temp 
+</PRE>
+<P>See the <A HREF = "compute_temp.html">compute temp</A> command for details.  Note
+that the ID of the new compute is the fix-ID + underscore + "temp",
+and the group for the new compute is the same as the fix group.
+</P>
+<P>Note that this is NOT the compute used by thermodynamic output (see
+the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>.
+This means you can change the attributes of this fix's temperature
 (e.g. its degrees-of-freedom) via the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
-during thermodynamic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
-It also means that changing attributes of <em>thermo_temp</em> will have no
-effect on this fix.</p>
-<p>Like other fixes that perform thermostatting, these fixes can be used
-with <a class="reference internal" href="compute.html"><em>compute commands</em></a> that calculate a temperature
-after removing a &#8220;bias&#8221; from the atom velocities.  E.g. removing the
+<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
+during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
+custom</A> command using the appropriate compute-ID.
+It also means that changing attributes of <I>thermo_temp</I> will have no
+effect on this fix.
+</P>
+<P>Like other fixes that perform thermostatting, these fixes can be used
+with <A HREF = "compute.html">compute commands</A> that calculate a temperature
+after removing a "bias" from the atom velocities.  E.g. removing the
 center-of-mass velocity from a group of atoms or only calculating
 temperature on the x-component of velocity or only calculating
 temperature for atoms in a geometric region.  This is not done by
-default, but only if the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command is used
+default, but only if the <A HREF = "fix_modify.html">fix_modify</A> command is used
 to assign a temperature compute to this fix that includes such a bias
-term.  See the doc pages for individual <a class="reference internal" href="compute.html"><em>compute commands</em></a> to determine which ones include a bias.  In
+term.  See the doc pages for individual <A HREF = "compute.html">compute
+commands</A> to determine which ones include a bias.  In
 this case, the thermostat works in the following manner: the current
 temperature is calculated taking the bias into account, bias is
 removed from each atom, thermostatting is performed on the remaining
-thermal degrees of freedom, and the bias is added back in.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about these fixes are written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> option is supported by these
-fixes.  You can use it to assign a temperature <a class="reference internal" href="compute.html"><em>compute</em></a>
+thermal degrees of freedom, and the bias is added back in.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about these fixes are written to <A HREF = "restart.html">binary restart
+files</A>.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by these
+fixes.  You can use it to assign a temperature <A HREF = "compute.html">compute</A>
 you have defined to these fixes which will be used in its thermostatting
 procedure, as described above.  For consistency, the group used by
-these fixes and by the compute should be the same.</p>
-<p>These fixes can ramp its target temperature over multiple runs, using
-the <em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
-<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
-<p>These fixes are not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-<p>These fixes compute a global scalar which can be accessed by various
-<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
+these fixes and by the compute should be the same.
+</P>
+<P>These fixes can ramp its target temperature over multiple runs, using
+the <I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
+<A HREF = "run.html">run</A> command for details of how to do this.
+</P>
+<P>These fixes are not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P>These fixes compute a global scalar which can be accessed by various
+<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
 cummulative energy change due to the fix.  The scalar value
-calculated by this fix is &#8220;extensive&#8221;.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>These fixes are not compatible with <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a>.</p>
-<p>The fix can be used with dynamic groups as defined by the
-<a class="reference internal" href="group.html"><em>group</em></a> command.  Likewise it can be used with groups to
+calculated by this fix is "extensive".
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>These fixes are not compatible with <A HREF = "fix_shake.html">fix shake</A>.
+</P>
+<P>The fix can be used with dynamic groups as defined by the
+<A HREF = "group.html">group</A> command.  Likewise it can be used with groups to
 which atoms are added or deleted over time, e.g. a deposition
 simulation.  However, the conservation properties of the thermostat
 and barostat are defined for systems with a static set of atoms.  You
 may observe odd behavior if the atoms in a group vary dramatically
-over time or the atom count becomes very small.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>,
-<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a>, <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>,
-<a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="bussi2"><span id="bussi1"></span><strong>(Bussi1)</strong> Bussi, Donadio and Parrinello, J. Chem. Phys. 126, 014101(2007)</p>
-<p><strong>(Bussi2)</strong> Bussi and Parrinello, Phys. Rev. E 75, 056707 (2007)</p>
-</div>
-</div>
+over time or the atom count becomes very small.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix
+temp/rescale</A>, <A HREF = "fix_langevin.html">fix langevin</A>,
+<A HREF = "fix_modify.html">fix_modify</A>, <A HREF = "compute_temp.html">compute temp</A>,
+<A HREF = "fix_temp_berendsen.html">fix temp/berendsen</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
+
+<A NAME = "Bussi1"></A>
+
+<A NAME = "Bussi2"></A><B>(Bussi1)</B> Bussi, Donadio and Parrinello, J. Chem. Phys. 126, 014101(2007)
 
 
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\ No newline at end of file
+<P><B>(Bussi2)</B> Bussi and Parrinello, Phys. Rev. E 75, 056707 (2007)
+</P>
+</HTML>
diff --git a/doc/fix_temp_rescale.html b/doc/fix_temp_rescale.html
index aa5df01922..208a2de9db 100644
--- a/doc/fix_temp_rescale.html
+++ b/doc/fix_temp_rescale.html
@@ -1,345 +1,184 @@
+<HTML>
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-            
-  <div class="section" id="fix-temp-rescale-command">
-<span id="index-0"></span><h1>fix temp/rescale command<a class="headerlink" href="#fix-temp-rescale-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-temp-rescale-cuda-command">
-<h1>fix temp/rescale/cuda command<a class="headerlink" href="#fix-temp-rescale-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-temp-rescale-limit-cuda-command">
-<h1>fix temp/rescale/limit/cuda command<a class="headerlink" href="#fix-temp-rescale-limit-cuda-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID temp/rescale N Tstart Tstop window fraction
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>temp/rescale = style name of this fix command</li>
-<li>N = perform rescaling every N steps</li>
-<li>Tstart,Tstop = desired temperature at start/end of run (temperature units)</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>Tstart can be a variable (see below)
-</pre></div>
-</div>
-<ul class="simple">
-<li>window = only rescale if temperature is outside this window (temperature units)</li>
-<li>fraction = rescale to target temperature by this fraction</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 3 flow temp/rescale 100 1.0 1.1 0.02 0.5
+
+
+<HR>
+
+<H3>fix temp/rescale command 
+</H3>
+<H3>fix temp/rescale/cuda command 
+</H3>
+<H3>fix temp/rescale/limit/cuda command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID temp/rescale N Tstart Tstop window fraction 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>temp/rescale = style name of this fix command 
+
+<LI>N = perform rescaling every N steps  
+
+<LI>Tstart,Tstop = desired temperature at start/end of run (temperature units) 
+
+<PRE>  Tstart can be a variable (see below) 
+</PRE>
+<LI>window = only rescale if temperature is outside this window (temperature units) 
+
+<LI>fraction = rescale to target temperature by this fraction 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 3 flow temp/rescale 100 1.0 1.1 0.02 0.5
 fix 3 boundary temp/rescale 1 1.0 1.5 0.05 1.0
-fix 3 boundary temp/rescale 1 1.0 1.5 0.05 1.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Reset the temperature of a group of atoms by explicitly rescaling
-their velocities.</p>
-<p>The rescaling is applied to only the translational degrees of freedom
+fix 3 boundary temp/rescale 1 1.0 1.5 0.05 1.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Reset the temperature of a group of atoms by explicitly rescaling
+their velocities.
+</P>
+<P>The rescaling is applied to only the translational degrees of freedom
 for the particles, which is an important consideration if finite-size
 particles which have rotational degrees of freedom are being
 thermostatted with this fix.  The translational degrees of freedom can
 also have a bias velocity removed from them before thermostatting
-takes place; see the description below.</p>
-<p>Rescaling is performed every N timesteps.  The target temperature is a
-ramped value between the <em>Tstart</em> and <em>Tstop</em> temperatures at the
-beginning and end of the run.</p>
-<p><em>Tstart</em> can be specified as an equal-style <a class="reference internal" href="variable.html"><em>variable</em></a>.
-In this case, the <em>Tstop</em> setting is ignored.  If the value is a
+takes place; see the description below.
+</P>
+<P>Rescaling is performed every N timesteps.  The target temperature is a
+ramped value between the <I>Tstart</I> and <I>Tstop</I> temperatures at the
+beginning and end of the run.
+</P>
+<P><I>Tstart</I> can be specified as an equal-style <A HREF = "variable.html">variable</A>.
+In this case, the <I>Tstop</I> setting is ignored.  If the value is a
 variable, it should be specified as v_name, where name is the variable
 name.  In this case, the variable will be evaluated each timestep, and
-its value used to determine the target temperature.</p>
-<p>Equal-style variables can specify formulas with various mathematical
-functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
+its value used to determine the target temperature.
+</P>
+<P>Equal-style variables can specify formulas with various mathematical
+functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
 keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent temperature.</p>
-<p>Rescaling is only performed if the difference between the current and
-desired temperatures is greater than the <em>window</em> value.  The amount
-of rescaling that is applied is a <em>fraction</em> (from 0.0 to 1.0) of the
+time.  Thus it is easy to specify a time-dependent temperature.
+</P>
+<P>Rescaling is only performed if the difference between the current and
+desired temperatures is greater than the <I>window</I> value.  The amount
+of rescaling that is applied is a <I>fraction</I> (from 0.0 to 1.0) of the
 difference between the actual and desired temperature.  E.g. if
-<em>fraction</em> = 1.0, the temperature is reset to exactly the desired
-value.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Unlike the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command which
+<I>fraction</I> = 1.0, the temperature is reset to exactly the desired
+value.
+</P>
+<P>IMPORTANT NOTE: Unlike the <A HREF = "fix_nh.html">fix nvt</A> command which
 performs Nose/Hoover thermostatting AND time integration, this fix
 does NOT perform time integration.  It only modifies velocities to
 effect thermostatting.  Thus you must use a separate time integration
-fix, like <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> to actually update the positions of
+fix, like <A HREF = "fix_nve.html">fix nve</A> to actually update the positions of
 atoms using the modified velocities.  Likewise, this fix should not
 normally be used on atoms that also have their temperature controlled
-by another fix - e.g. by <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> or <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> commands.</p>
-</div>
-<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
+by another fix - e.g. by <A HREF = "fix_nh.html">fix nvt</A> or <A HREF = "fix_langevin.html">fix
+langevin</A> commands.
+</P>
+<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting.</p>
-<p>This fix computes a temperature each timestep.  To do this, the fix
-creates its own compute of style &#8220;temp&#8221;, as if one of this command had
-been issued:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp group-ID temp
-</pre></div>
-</div>
-<p>See the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> for details.  Note that the
-ID of the new compute is the fix-ID + underscore + &#8220;temp&#8221;, and the
-group for the new compute is the same as the fix group.</p>
-<p>Note that this is NOT the compute used by thermodynamic output (see
-the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>.
-This means you can change the attributes of this fix&#8217;s temperature
+thermostatting.
+</P>
+<P>This fix computes a temperature each timestep.  To do this, the fix
+creates its own compute of style "temp", as if one of this command had
+been issued:
+</P>
+<PRE>compute fix-ID_temp group-ID temp 
+</PRE>
+<P>See the <A HREF = "compute_temp.html">compute temp</A> for details.  Note that the
+ID of the new compute is the fix-ID + underscore + "temp", and the
+group for the new compute is the same as the fix group.
+</P>
+<P>Note that this is NOT the compute used by thermodynamic output (see
+the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>.
+This means you can change the attributes of this fix's temperature
 (e.g. its degrees-of-freedom) via the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
-during thermodynamic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
-It also means that changing attributes of <em>thermo_temp</em> will have no
-effect on this fix.</p>
-<p>Like other fixes that perform thermostatting, this fix can be used
-with <a class="reference internal" href="compute.html"><em>compute commands</em></a> that calculate a temperature
-after removing a &#8220;bias&#8221; from the atom velocities.  E.g. removing the
+<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
+during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
+custom</A> command using the appropriate compute-ID.
+It also means that changing attributes of <I>thermo_temp</I> will have no
+effect on this fix.
+</P>
+<P>Like other fixes that perform thermostatting, this fix can be used
+with <A HREF = "compute.html">compute commands</A> that calculate a temperature
+after removing a "bias" from the atom velocities.  E.g. removing the
 center-of-mass velocity from a group of atoms or only calculating
 temperature on the x-component of velocity or only calculating
 temperature for atoms in a geometric region.  This is not done by
-default, but only if the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command is used
+default, but only if the <A HREF = "fix_modify.html">fix_modify</A> command is used
 to assign a temperature compute to this fix that includes such a bias
-term.  See the doc pages for individual <a class="reference internal" href="compute.html"><em>compute commands</em></a> to determine which ones include a bias.  In
+term.  See the doc pages for individual <A HREF = "compute.html">compute
+commands</A> to determine which ones include a bias.  In
 this case, the thermostat works in the following manner: the current
 temperature is calculated taking the bias into account, bias is
 removed from each atom, thermostatting is performed on the remaining
-thermal degrees of freedom, and the bias is added back in.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em> suffix are functionally the same as the
+thermal degrees of freedom, and the bias is added back in.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I> suffix are functionally the same as the
 corresponding style without the suffix.  They have been optimized to
 run faster, depending on your available hardware, as discussed in
-<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.  The
+<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.  The
 accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.</p>
-<p>These accelerated styles are part of the USER-CUDA package.  They are
-only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> option is supported by this
-fix.  You can use it to assign a temperature <a class="reference internal" href="compute.html"><em>compute</em></a>
+results, except for round-off and precision issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA package.  They are
+only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
+fix.  You can use it to assign a temperature <A HREF = "compute.html">compute</A>
 you have defined to this fix which will be used in its thermostatting
 procedure, as described above.  For consistency, the group used by
-this fix and by the compute should be the same.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
+this fix and by the compute should be the same.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
 fix to add the energy change implied by a velocity rescaling to the
-system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
-<p>This fix computes a global scalar which can be accessed by various
-<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
+system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
+output</A>.
+</P>
+<P>This fix computes a global scalar which can be accessed by various
+<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
 cummulative energy change due to this fix.  The scalar value
-calculated by this fix is &#8220;extensive&#8221;.</p>
-<p>This fix can ramp its target temperature over multiple runs, using the
-<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
-<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
-<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>,
-<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-        var DOCUMENTATION_OPTIONS = {
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-            VERSION:'15 May 2015 version',
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\ No newline at end of file
+calculated by this fix is "extensive".
+</P>
+<P>This fix can ramp its target temperature over multiple runs, using the
+<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
+<A HREF = "run.html">run</A> command for details of how to do this.
+</P>
+<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_langevin.html">fix langevin</A>, <A HREF = "fix_nh.html">fix nvt</A>,
+<A HREF = "fix_modify.html">fix_modify</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_temp_rescale_eff.html b/doc/fix_temp_rescale_eff.html
index 2db42a22d5..038e181938 100644
--- a/doc/fix_temp_rescale_eff.html
+++ b/doc/fix_temp_rescale_eff.html
@@ -1,253 +1,81 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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-            
-  <div class="section" id="fix-temp-rescale-eff-command">
-<span id="index-0"></span><h1>fix temp/rescale/eff command<a class="headerlink" href="#fix-temp-rescale-eff-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID temp/rescale/eff N Tstart Tstop window fraction
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>temp/rescale/eff = style name of this fix command</li>
-<li>N = perform rescaling every N steps</li>
-<li>Tstart,Tstop = desired temperature at start/end of run (temperature units)</li>
-<li>window = only rescale if temperature is outside this window (temperature units)</li>
-<li>fraction = rescale to target temperature by this fraction</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 3 flow temp/rescale/eff 10 1.0 100.0 0.02 1.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Reset the temperature of a group of nuclei and electrons in the
-<a class="reference internal" href="pair_eff.html"><em>electron force field</em></a> model by explicitly rescaling
-their velocities.</p>
-<p>The operation of this fix is exactly like that described by the <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a> command, except that the rescaling
+
+
+<HR>
+
+<H3>fix temp/rescale/eff command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID temp/rescale/eff N Tstart Tstop window fraction 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>temp/rescale/eff = style name of this fix command
+<LI>N = perform rescaling every N steps 
+<LI>Tstart,Tstop = desired temperature at start/end of run (temperature units)
+<LI>window = only rescale if temperature is outside this window (temperature units)
+<LI>fraction = rescale to target temperature by this fraction 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 3 flow temp/rescale/eff 10 1.0 100.0 0.02 1.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Reset the temperature of a group of nuclei and electrons in the
+<A HREF = "pair_eff.html">electron force field</A> model by explicitly rescaling
+their velocities.
+</P>
+<P>The operation of this fix is exactly like that described by the <A HREF = "fix_temp_rescale.html">fix
+temp/rescale</A> command, except that the rescaling
 is also applied to the radial electron velocity for electron
-particles.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> option is supported by this
-fix.  You can use it to assign a temperature <a class="reference internal" href="compute.html"><em>compute</em></a>
+particles.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
+fix.  You can use it to assign a temperature <A HREF = "compute.html">compute</A>
 you have defined to this fix which will be used in its thermostatting
 procedure, as described above.  For consistency, the group used by
-this fix and by the compute should be the same.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
+this fix and by the compute should be the same.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
 fix to add the energy change implied by a velocity rescaling to the
-system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
-<p>This fix computes a global scalar which can be accessed by various
-<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
+system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
+output</A>.
+</P>
+<P>This fix computes a global scalar which can be accessed by various
+<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
 cummulative energy change due to this fix.  The scalar value
-calculated by this fix is &#8220;extensive&#8221;.</p>
-<p>This fix can ramp its target temperature over multiple runs, using the
-<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
-<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
-<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the USER-EFF package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_langevin_eff.html"><em>fix langevin/eff</em></a>, <a class="reference internal" href="fix_nh_eff.html"><em>fix nvt/eff</em></a>, <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a>,
-<a class="reference internal" href="fix_temp_rescale.html"><em>fix_temp_rescale</em></a>,</p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
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-
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-      </div>
-
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-
-  </div>
-  
-
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-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
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-        };
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\ No newline at end of file
+calculated by this fix is "extensive".
+</P>
+<P>This fix can ramp its target temperature over multiple runs, using the
+<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
+<A HREF = "run.html">run</A> command for details of how to do this.
+</P>
+<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the USER-EFF package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_langevin_eff.html">fix langevin/eff</A>, <A HREF = "fix_nh_eff.html">fix
+nvt/eff</A>, <A HREF = "fix_modify.html">fix_modify</A>,
+<A HREF = "fix_temp_rescale.html">fix_temp_rescale</A>,
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_tfmc.html b/doc/fix_tfmc.html
index 38ae722f70..dd69b02f96 100644
--- a/doc/fix_tfmc.html
+++ b/doc/fix_tfmc.html
@@ -1,168 +1,56 @@
+<HTML>
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-  <div class="section" id="fix-tfmc-command">
-<span id="index-0"></span><h1>fix tfmc command<a class="headerlink" href="#fix-tfmc-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID tfmc Delta Temp seed keyword value
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>tfmc = style name of this fix command</li>
-<li>Delta = maximal displacement length (distance units)</li>
-<li>Temp = imposed temperature of the system</li>
-<li>seed = random number seed (positive integer)</li>
-<li>zero or more keyword/arg pairs may be appended</li>
-<li>keyword = <em>com</em> or <em>rot</em></li>
-</ul>
-<pre class="literal-block">
-<em>com</em> args = xflag yflag zflag
+
+
+<HR>
+
+<H3>fix tfmc command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID tfmc Delta Temp seed keyword value 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>tfmc = style name of this fix command 
+
+<LI>Delta = maximal displacement length (distance units) 
+
+<LI>Temp = imposed temperature of the system 
+
+<LI>seed = random number seed (positive integer) 
+
+<LI>zero or more keyword/arg pairs may be appended 
+
+<LI>keyword = <I>com</I> or <I>rot</I> 
+
+<PRE>  <I>com</I> args = xflag yflag zflag
     xflag,yflag,zflag = 0/1 to exclude/include each dimension
-  <em>rot</em> args = none
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all tfmc 0.1 1000.0 159345
-fix 1 all tfmc 0.05 600.0 658943 com 1 1 0
-fix 1 all tfmc 0.1 750.0 387068 com 1 1 1 rot
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform uniform-acceptance force-bias Monte Carlo (fbMC) simulations,
+  <I>rot</I> args = none 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all tfmc 0.1 1000.0 159345
+fix 1 all tfmc 0.05 600.0 658943 com 1 1 0 
+fix 1 all tfmc 0.1 750.0 387068 com 1 1 1 rot 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform uniform-acceptance force-bias Monte Carlo (fbMC) simulations,
 using the time-stamped force-bias Monte Carlo (tfMC) algorithm
-described in <a class="reference internal" href="#mees"><span>(Mees)</span></a> and <a class="reference internal" href="#bal"><span>(Bal)</span></a>.</p>
-<p>One successful use case of force-bias Monte Carlo methods is that they
+described in <A HREF = "#Mees">(Mees)</A> and <A HREF = "#Bal">(Bal)</A>.
+</P>
+<P>One successful use case of force-bias Monte Carlo methods is that they
 can be used to extend the time scale of atomistic simulations, in
 particular when long time scale relaxation effects must be considered;
-some interesting examples are given in the review by <a class="reference internal" href="#neyts"><span>(Neyts)</span></a>.
+some interesting examples are given in the review by <A HREF = "#Neyts">(Neyts)</A>.
 An example of a typical use case would be the modelling of chemical
 vapour deposition (CVD) processes on a surface, in which impacts by
 gas-phase species can be performed using MD, but subsequent relaxation
@@ -170,8 +58,9 @@ of the surface is too slow to be done using MD only. Using tfMC can
 allow for a much faster relaxation of the surface, so that higher
 fluxes can be used, effectively extending the time scale of the
 simulation. (Such an alternating simulation approach could be set up
-using a <a class="reference internal" href="jump.html"><em>loop</em></a>.)</p>
-<p>The initial version of tfMC algorithm in <a class="reference internal" href="#mees"><span>(Mees)</span></a> contained an
+using a <A HREF = "jump.html">loop</A>.)
+</P>
+<P>The initial version of tfMC algorithm in <A HREF = "#Mees">(Mees)</A> contained an
 estimation of the effective time scale of such a simulation, but it
 was later shown that the speed-up one can gain from a tfMC simulation
 is system- and process-dependent, ranging from none to several orders
@@ -181,144 +70,99 @@ orders of magnitude, whereas diffusion in the liquid phase is not
 accelerated at all. The observed pseudodynamics when using the tfMC
 method is not the actual dynamics one would obtain using MD, but the
 relative importance of processes can match the actual relative
-dynamics of the system quite well, provided <em>Delta</em> is chosen with
-care. Thus, the system&#8217;s equilibrium is reached faster than in MD,
+dynamics of the system quite well, provided <I>Delta</I> is chosen with
+care. Thus, the system's equilibrium is reached faster than in MD,
 along a path that is generally roughly similar to a typical MD
-simulation (but not necessarily so). See <a class="reference internal" href="#bal"><span>(Bal)</span></a> for details.</p>
-<p>Each step, all atoms in the selected group are displaced using the
+simulation (but not necessarily so). See <A HREF = "#Bal">(Bal)</A> for details.
+</P>
+<P>Each step, all atoms in the selected group are displaced using the
 stochastic tfMC algorithm, which is designed to sample the canonical
-(NVT) ensemble at the temperature <em>Temp</em>. Although tfMC is a Monte
+(NVT) ensemble at the temperature <I>Temp</I>. Although tfMC is a Monte
 Carlo algorithm and thus strictly speaking does not perform time
 integration, it is similar in the sense that it uses the forces on all
 atoms in order to update their positions. Therefore, it is implemented
 as a time integration fix, and no other fixes of this type (such as
-<a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>) should be used at the same time. Because
+<A HREF = "fix_nve.html">fix nve</A>) should be used at the same time. Because
 velocities do not play a role in this kind of Monte Carlo simulations,
-instantaneous temperatures as calculated by <a class="reference internal" href="compute_temp.html"><em>temperature computes</em></a> or <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a> have no meaning: the only relevant
-temperature is the sampling temperature <em>Temp</em>.  Similarly, performing
-tfMC simulations does not require setting a <a class="reference internal" href="timestep.html"><em>timestep</em></a>
-and the <a class="reference internal" href="thermo_style.html"><em>simulated time</em></a> as calculated by LAMMPS is
-meaningless.</p>
-<p>The critical parameter determining the success of a tfMC simulation is
-<em>Delta</em>, the maximal displacement length of the lightest element in
+instantaneous temperatures as calculated by <A HREF = "compute_temp.html">temperature
+computes</A> or <A HREF = "thermo_style.html">thermodynamic
+output</A> have no meaning: the only relevant
+temperature is the sampling temperature <I>Temp</I>.  Similarly, performing
+tfMC simulations does not require setting a <A HREF = "timestep.html">timestep</A>
+and the <A HREF = "thermo_style.html">simulated time</A> as calculated by LAMMPS is
+meaningless.
+</P>
+<P>The critical parameter determining the success of a tfMC simulation is
+<I>Delta</I>, the maximal displacement length of the lightest element in
 the system: the larger it is, the longer the effective time scale of
 the simulation will be (there is an approximately quadratic
-dependence). However, <em>Delta</em> must also be chosen sufficiently small
+dependence). However, <I>Delta</I> must also be chosen sufficiently small
 in order to comply with detailed balance; in general values between 5
 and 10 % of the nearest neighbor distance are found to be a good
 choice. For a more extensive discussion with specific examples, please
-refer to <a class="reference internal" href="#bal"><span>(Bal)</span></a>, which also describes how the code calculates
-element-specific maximal displacements from <em>Delta</em>, based on the
-fourth root of their mass.</p>
-<p>Because of the uncorrelated movements of the atoms, the center-of-mass
+refer to <A HREF = "#Bal">(Bal)</A>, which also describes how the code calculates
+element-specific maximal displacements from <I>Delta</I>, based on the
+fourth root of their mass.
+</P>
+<P>Because of the uncorrelated movements of the atoms, the center-of-mass
 of the fix group will not necessarily be stationary, just like its
-orientation. When the <em>com</em> keyword is used, all atom positions will
+orientation. When the <I>com</I> keyword is used, all atom positions will
 be shifted (after every tfMC iteration) in order to fix the position
 of the center-of-mass along the included directions, by setting the
-corresponding flag to 1. The <em>rot</em> keyword does the same for the
-rotational component of the tfMC displacements after every iteration.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">the <em>com</em> and <em>rot</em> keywords should not be used if an
+corresponding flag to 1. The <I>rot</I> keyword does the same for the
+rotational component of the tfMC displacements after every iteration.
+</P>
+<P>IMPORTANT NOTE: the <I>com</I> and <I>rot</I> keywords should not be used if an
 external force is acting on the specified fix group, along the
 included directions. This can be either a true external force (e.g.
-through <a class="reference internal" href="fix_wall.html"><em>fix wall</em></a>) or forces due to the interaction
+through <A HREF = "fix_wall.html">fix wall</A>) or forces due to the interaction
 with atoms not included in the fix group. This is because in such
 cases, translations or rotations of the fix group could be induced by
 these external forces, and removing them will lead to a violation of
-detailed balance.</p>
-</div>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
-<p>None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options are relevant to this
-fix.</p>
-<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the MC package.  It is only enabled if LAMMPS was
-built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>This fix is not compatible with <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a>.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_gcmc.html"><em>fix gcmc</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option default is com = 0 0 0</p>
-<hr class="docutils" />
-<p id="bal"><strong>(Bal)</strong> K. M Bal and E. C. Neyts, J. Chem. Phys. 141, 204104 (2014).</p>
-<p id="mees"><strong>(Mees)</strong> M. J. Mees, G. Pourtois, E. C. Neyts, B. J. Thijsse, and
-A. Stesmans, Phys. Rev. B 85, 134301 (2012).</p>
-<p id="neyts"><strong>(Neyts)</strong> E. C. Neyts and A. Bogaerts, Theor. Chem. Acc. 132, 1320
-(2013).</p>
-</div>
-</div>
+detailed balance.
+</P>
+<HR>
 
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.
+</P>
+<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
+fix.
+</P>
+<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the MC package.  It is only enabled if LAMMPS was
+built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>This fix is not compatible with <A HREF = "fix_shake.html">fix shake</A>. 
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_gcmc.html">fix gcmc</A>, <A HREF = "fix_nh.html">fix nvt</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option default is com = 0 0 0
+</P>
+<HR>
 
-           </div>
-          </div>
-          <footer>
-  
+<A NAME = "Bal"></A>
 
-  <hr/>
+<P><B>(Bal)</B> K. M Bal and E. C. Neyts, J. Chem. Phys. 141, 204104 (2014).
+</P>
+<A NAME = "Mees"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+<P><B>(Mees)</B> M. J. Mees, G. Pourtois, E. C. Neyts, B. J. Thijsse, and
+A. Stesmans, Phys. Rev. B 85, 134301 (2012).
+</P>
+<A NAME = "Neyts"></A>
 
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\ No newline at end of file
+<P><B>(Neyts)</B> E. C. Neyts and A. Bogaerts, Theor. Chem. Acc. 132, 1320
+(2013).
+</P>
+</HTML>
diff --git a/doc/fix_thermal_conductivity.html b/doc/fix_thermal_conductivity.html
index 31605861be..ec5fcc0407 100644
--- a/doc/fix_thermal_conductivity.html
+++ b/doc/fix_thermal_conductivity.html
@@ -1,159 +1,47 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="fix-thermal-conductivity-command">
-<span id="index-0"></span><h1>fix thermal/conductivity command<a class="headerlink" href="#fix-thermal-conductivity-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID thermal/conductivity N edim Nbin keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>thermal/conductivity = style name of this fix command</li>
-<li>N = perform kinetic energy exchange every N steps</li>
-<li>edim = <em>x</em> or <em>y</em> or <em>z</em> = direction of kinetic energy transfer</li>
-<li>Nbin = # of layers in edim direction (must be even number)</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>swap</em></li>
-</ul>
-<pre class="literal-block">
-<em>swap</em> value = Nswap = number of swaps to perform every N steps
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all thermal/conductivity 100 z 20
-fix 1 all thermal/conductivity 50 z 20 swap 2
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Use the Muller-Plathe algorithm described in <a class="reference internal" href="fix_viscosity.html#muller-plathe"><span>this paper</span></a> to exchange kinetic energy between two particles
+
+
+<HR>
+
+<H3>fix thermal/conductivity command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID thermal/conductivity N edim Nbin keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>thermal/conductivity = style name of this fix command 
+
+<LI>N = perform kinetic energy exchange every N steps 
+
+<LI>edim = <I>x</I> or <I>y</I> or <I>z</I> = direction of kinetic energy transfer 
+
+<LI>Nbin = # of layers in edim direction (must be even number) 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>swap</I> 
+
+<PRE>  <I>swap</I> value = Nswap = number of swaps to perform every N steps 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all thermal/conductivity 100 z 20
+fix 1 all thermal/conductivity 50 z 20 swap 2 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Use the Muller-Plathe algorithm described in <A HREF = "#Muller-Plathe">this
+paper</A> to exchange kinetic energy between two particles
 in different regions of the simulation box every N steps.  This
 induces a temperature gradient in the system.  As described below this
 enables the thermal conductivity of a material to be calculated.  This
@@ -162,16 +50,18 @@ NEMD) approach to computing thermal conductivity.  This is because the
 usual NEMD approach is to impose a temperature gradient on the system
 and measure the response as the resulting heat flux.  In the
 Muller-Plathe method, the heat flux is imposed, and the temperature
-gradient is the system&#8217;s response.</p>
-<p>See the <a class="reference internal" href="compute_heat_flux.html"><em>compute heat/flux</em></a> command for details
+gradient is the system's response.
+</P>
+<P>See the <A HREF = "compute_heat_flux.html">compute heat/flux</A> command for details
 on how to compute thermal conductivity in an alternate way, via the
-Green-Kubo formalism.</p>
-<p>The simulation box is divided into <em>Nbin</em> layers in the <em>edim</em>
+Green-Kubo formalism.
+</P>
+<P>The simulation box is divided into <I>Nbin</I> layers in the <I>edim</I>
 direction, where the layer 1 is at the low end of that dimension and
-the layer <em>Nbin</em> is at the high end.  Every N steps, Nswap pairs of
+the layer <I>Nbin</I> is at the high end.  Every N steps, Nswap pairs of
 atoms are chosen in the following manner.  Only atoms in the fix group
 are considered.  The hottest Nswap atoms in layer 1 are selected.
-Similarly, the coldest Nswap atoms in the &#8220;middle&#8221; layer (see below)
+Similarly, the coldest Nswap atoms in the "middle" layer (see below)
 are selected.  The two sets of Nswap atoms are paired up and their
 velocities are exchanged.  This effectively swaps their kinetic
 energies, assuming their masses are the same.  If the masses are
@@ -179,157 +69,109 @@ different, an exchange of velocities relative to center of mass motion
 of the 2 atoms is performed, to conserve kinetic energy.  Over time,
 this induces a temperature gradient in the system which can be
 measured using commands such as the following, which writes the
-temperature profile (assuming z = edim) to the file tmp.profile:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute   ke all ke/atom
+temperature profile (assuming z = edim) to the file tmp.profile:
+</P>
+<PRE>compute   ke all ke/atom
 variable  temp atom c_ke/1.5
-fix       3 all ave/spatial 10 100 1000 z lower 0.05 v_temp &amp;
-            file tmp.profile units reduced
-</pre></div>
-</div>
-<p>Note that by default, Nswap = 1, though this can be changed by the
-optional <em>swap</em> keyword.  Setting this parameter appropriately, in
+fix       3 all ave/spatial 10 100 1000 z lower 0.05 v_temp &
+            file tmp.profile units reduced 
+</PRE>
+<P>Note that by default, Nswap = 1, though this can be changed by the
+optional <I>swap</I> keyword.  Setting this parameter appropriately, in
 conjunction with the swap rate N, allows the heat flux to be adjusted
 across a wide range of values, and the kinetic energy to be exchanged
-in large chunks or more smoothly.</p>
-<p>The &#8220;middle&#8221; layer for velocity swapping is defined as the <em>Nbin</em>/2 +
-1 layer.  Thus if <em>Nbin</em> = 20, the two swapping layers are 1 and 11.
+in large chunks or more smoothly.
+</P>
+<P>The "middle" layer for velocity swapping is defined as the <I>Nbin</I>/2 +
+1 layer.  Thus if <I>Nbin</I> = 20, the two swapping layers are 1 and 11.
 This should lead to a symmetric temperature profile since the two
 layers are separated by the same distance in both directions in a
-periodic sense.  This is why <em>Nbin</em> is restricted to being an even
-number.</p>
-<p>As described below, the total kinetic energy transferred by these
+periodic sense.  This is why <I>Nbin</I> is restricted to being an even
+number.
+</P>
+<P>As described below, the total kinetic energy transferred by these
 swaps is computed by the fix and can be output.  Dividing this
 quantity by time and the cross-sectional area of the simulation box
 yields a heat flux.  The ratio of heat flux to the slope of the
 temperature profile is proportional to the thermal conductivity of the
-fluid, in appropriate units.  See the <a class="reference internal" href="fix_viscosity.html#muller-plathe"><span>Muller-Plathe paper</span></a> for details.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If your system is periodic in the direction of the
+fluid, in appropriate units.  See the <A HREF = "#Muller-Plathe">Muller-Plathe
+paper</A> for details.
+</P>
+<P>IMPORTANT NOTE: If your system is periodic in the direction of the
 heat flux, then the flux is going in 2 directions.  This means the
 effective heat flux in one direction is reduced by a factor of 2.  You
 will see this in the equations for thermal conductivity (kappa) in the
 Muller-Plathe paper.  LAMMPS is simply tallying kinetic energy which
 does not account for whether or not your system is periodic; you must
-use the value appropriately to yield a kappa for your system.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">After equilibration, if the temperature gradient you
+use the value appropriately to yield a kappa for your system.
+</P>
+<P>IMPORTANT NOTE: After equilibration, if the temperature gradient you
 observe is not linear, then you are likely swapping energy too
 frequently and are not in a regime of linear response.  In this case
 you cannot accurately infer a thermal conductivity and should try
-increasing the Nevery parameter.</p>
-</div>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
-are relevant to this fix.</p>
-<p>This fix computes a global scalar which can be accessed by various
-<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
+increasing the Nevery parameter.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix.
+</P>
+<P>This fix computes a global scalar which can be accessed by various
+<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
 cummulative kinetic energy transferred between the bottom and middle
-of the simulation box (in the <em>edim</em> direction) is stored as a scalar
+of the simulation box (in the <I>edim</I> direction) is stored as a scalar
 quantity by this fix.  This quantity is zeroed when the fix is defined
 and accumlates thereafter, once every N steps.  The units of the
-quantity are energy; see the <a class="reference internal" href="units.html"><em>units</em></a> command for details.
-The scalar value calculated by this fix is &#8220;intensive&#8221;.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the MISC package.  It is only enabled if LAMMPS
-was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>Swaps conserve both momentum and kinetic energy, even if the masses of
+quantity are energy; see the <A HREF = "units.html">units</A> command for details.
+The scalar value calculated by this fix is "intensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the MISC package.  It is only enabled if LAMMPS
+was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>Swaps conserve both momentum and kinetic energy, even if the masses of
 the swapped atoms are not equal.  Thus you should not need to
 thermostat the system.  If you do use a thermostat, you may want to
-apply it only to the non-swapped dimensions (other than <em>vdim</em>).</p>
-<p>LAMMPS does not check, but you should not use this fix to swap the
+apply it only to the non-swapped dimensions (other than <I>vdim</I>).
+</P>
+<P>LAMMPS does not check, but you should not use this fix to swap the
 kinetic energy of atoms that are in constrained molecules, e.g. via
-<a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> or <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This is
+<A HREF = "fix_shake.html">fix shake</A> or <A HREF = "fix_rigid.html">fix rigid</A>.  This is
 because application of the constraints will alter the amount of
 transferred momentum.  You should, however, be able to use flexible
-molecules.  See the <a class="reference internal" href="pair_gran.html#zhang"><span>Zhang paper</span></a> for a discussion and results
-of this idea.</p>
-<p>When running a simulation with large, massive particles or molecules
+molecules.  See the <A HREF = "#Zhang">Zhang paper</A> for a discussion and results
+of this idea.
+</P>
+<P>When running a simulation with large, massive particles or molecules
 in a background solvent, you may want to only exchange kinetic energy
-bewteen solvent particles.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>, <a class="reference internal" href="fix_viscosity.html"><em>fix viscosity</em></a>, <a class="reference internal" href="compute_heat_flux.html"><em>compute heat/flux</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are swap = 1.</p>
-<hr class="docutils" />
-<p id="muller-plathe"><strong>(Muller-Plathe)</strong> Muller-Plathe, J Chem Phys, 106, 6082 (1997).</p>
-<p id="zhang"><strong>(Zhang)</strong> Zhang, Lussetti, de Souza, Muller-Plathe, J Phys Chem B,
-109, 15060-15067 (2005).</p>
-</div>
-</div>
+bewteen solvent particles.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_ave_spatial.html">fix ave/spatial</A>, <A HREF = "fix_viscosity.html">fix
+viscosity</A>, <A HREF = "compute_heat_flux.html">compute
+heat/flux</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are swap = 1.
+</P>
+<HR>
 
+<A NAME = "Muller-Plathe"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Muller-Plathe)</B> Muller-Plathe, J Chem Phys, 106, 6082 (1997).
+</P>
+<A NAME = "Zhang"></A>
 
-  <hr/>
-
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-    <p>
-        &copy; Copyright .
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-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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\ No newline at end of file
+<P><B>(Zhang)</B> Zhang, Lussetti, de Souza, Muller-Plathe, J Phys Chem B,
+109, 15060-15067 (2005).
+</P>
+</HTML>
diff --git a/doc/fix_ti_rs.html b/doc/fix_ti_rs.html
index 64bbf0f477..c6f60635ec 100644
--- a/doc/fix_ti_rs.html
+++ b/doc/fix_ti_rs.html
@@ -1,298 +1,156 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="fix-ti-rs-command">
-<span id="index-0"></span><h1>fix ti/rs command<a class="headerlink" href="#fix-ti-rs-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID ti/rs lambda_initial lambda_final t_switch t_equil keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>ti/rs = style name of this fix command</li>
-<li>lambda_initial/lambda_final = initial/final values of the coupling parameter</li>
-<li>t_switch/t_equil = number of steps of the switching/equilibration procedure</li>
-<li>keyword = <em>function</em></li>
-</ul>
-<pre class="literal-block">
-<em>function</em> value = function-ID
-    function-ID = ID of the switching function (1, 2 or 3)
-</pre>
-<p><strong>Example:</strong></p>
-<div class="highlight-python"><div class="highlight"><pre>fix ref all ti/rs 50.0 2000 1000
-fix vf vacancy ti/rs 10.0 70000 50000 function 2
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This fix allows you to compute the free energy temperature dependence
+
+
+<HR>
+
+<H3>fix ti/rs command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID ti/rs lambda_initial lambda_final t_switch t_equil keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>ti/rs = style name of this fix command 
+
+<LI>lambda_initial/lambda_final = initial/final values of the coupling parameter 
+
+<LI>t_switch/t_equil = number of steps of the switching/equilibration procedure 
+
+<LI>keyword = <I>function</I> 
+
+<PRE>  <I>function</I> value = function-ID
+    function-ID = ID of the switching function (1, 2 or 3) 
+</PRE>
+
+</UL>
+<P><B>Example:</B>
+</P>
+<PRE>fix ref all ti/rs 50.0 2000 1000 
+fix vf vacancy ti/rs 10.0 70000 50000 function 2 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This fix allows you to compute the free energy temperature dependence
 by performing a thermodynamic integration procedure known as
-Reversible Scaling <a class="reference internal" href="#dekoning99"><span>(de Koning99,</span></a> <span class="xref std std-ref">de Koning00a)</span>. The thermodynamic integration is performed
+Reversible Scaling <A HREF = "#deKoning99">(de Koning99,</A> <A HREF = "#deKoning00a"">de
+Koning00a)</A>. The thermodynamic integration is performed
 using the nonequilibrium method of Adiabatic Switching
-<a class="reference internal" href="fix_ti_spring.html#watanabe"><span>(Watanabe,</span></a> <a class="reference internal" href="fix_ti_spring.html#dekoning96"><span>de Koning96)</span></a>.</p>
-<p>The forces on the atoms are dynamically scaled during the simulation,
-the rescaling is done in the following manner:</p>
-<img alt="_images/fix_ti_rs_force.jpg" class="align-center" src="_images/fix_ti_rs_force.jpg" />
-<p>where F_int is the total force on the atoms due to the interatomic
+<A HREF = "#Watanabe">(Watanabe,</A> <A HREF = "#deKoning96">de Koning96)</A>.
+</P>
+<P>The forces on the atoms are dynamically scaled during the simulation,
+the rescaling is done in the following manner:
+</P>
+<CENTER><IMG SRC = "Eqs/fix_ti_rs_force.jpg">
+</CENTER>
+<P>where F_int is the total force on the atoms due to the interatomic
 potential and lambda is the coupling parameter of the thermodynamic
-integration.</p>
-<p>The fix acts as follows: during the first <em>t_equil</em> steps after the
-fix is defined the value of lambda is <em>lambda_initial</em> , this is the
-period to equilibrate the system in the lambda = <em>lambda_initial</em>
+integration.
+</P>
+<P>The fix acts as follows: during the first <I>t_equil</I> steps after the
+fix is defined the value of lambda is <I>lambda_initial</I> , this is the
+period to equilibrate the system in the lambda = <I>lambda_initial</I>
 state. After this the value of lambda changes continuously from
-<em>lambda_initial</em> to <em>lambda_final</em> according to the function defined
-using the keyword <em>function</em> (described below), this is done in
-<em>t_switch</em> steps. Then comes the second equilibration period of
-<em>t_equil</em> to equilibrate the system in the lambda = <em>lambda_final</em>
-state. After that the switching back to the lambda = <em>lambda_initial</em>
-state is done using <em>t_switch</em> timesteps and following the same
+<I>lambda_initial</I> to <I>lambda_final</I> according to the function defined
+using the keyword <I>function</I> (described below), this is done in
+<I>t_switch</I> steps. Then comes the second equilibration period of
+<I>t_equil</I> to equilibrate the system in the lambda = <I>lambda_final</I>
+state. After that the switching back to the lambda = <I>lambda_initial</I>
+state is done using <I>t_switch</I> timesteps and following the same
 switching function. After this period the value of lambda is kept
-equal to <em>lambda_initial</em> indefinitely or until a <a class="reference internal" href="unfix.html"><em>unfix</em></a>
-erase the fix.</p>
-<p>The description of thermodynamic integration in both directions is
-done in <a class="reference internal" href="#dekoning00b"><span>de Koning00b</span></a>, the main reason is to try to
-eliminate the dissipated heat due to the nonequilibrium process.</p>
-<p>The <em>function</em> keyword allows the use of three different switching
-rates. The option <em>1</em> results in a constant rescaling where the lambda
+equal to <I>lambda_initial</I> indefinitely or until a <A HREF = "unfix.html">unfix</A>
+erase the fix.
+</P>
+<P>The description of thermodynamic integration in both directions is
+done in <A HREF = "#deKoning00b">de Koning00b</A>, the main reason is to try to
+eliminate the dissipated heat due to the nonequilibrium process.
+</P>
+<P>The <I>function</I> keyword allows the use of three different switching
+rates. The option <I>1</I> results in a constant rescaling where the lambda
 parameter changes at a constant rate during the switching time
-according to the switching function</p>
-<img alt="_images/fix_ti_rs_function_1.jpg" class="align-center" src="_images/fix_ti_rs_function_1.jpg" />
-<p>where tau is the scaled time variable t/t_switch. This switching
+according to the switching function
+</P>
+<CENTER><IMG SRC = "Eqs/fix_ti_rs_function_1.jpg">
+</CENTER>
+<P>where tau is the scaled time variable t/t_switch. This switching
 function has the characteristic that the temperature scaling is faster
 at temperatures closer to the final temperature of the procedure. The
-option number <em>2</em> performs the switching at a rate defined by the
-following switching function</p>
-<img alt="_images/fix_ti_rs_function_2.jpg" class="align-center" src="_images/fix_ti_rs_function_2.jpg" />
-<p>This switching function has the characteristic that the temperature
+option number <I>2</I> performs the switching at a rate defined by the
+following switching function
+</P>
+<CENTER><IMG SRC = "Eqs/fix_ti_rs_function_2.jpg">
+</CENTER>
+<P>This switching function has the characteristic that the temperature
 scaling occurs at a constant rate during all the procedure. The option
-number <em>3</em> performs the switching at a rate defined by the following
-switching function</p>
-<img alt="_images/fix_ti_rs_function_3.jpg" class="align-center" src="_images/fix_ti_rs_function_3.jpg" />
-<p>This switching function has the characteristic that the temperature
+number <I>3</I> performs the switching at a rate defined by the following
+switching function
+</P>
+<CENTER><IMG SRC = "Eqs/fix_ti_rs_function_3.jpg">
+</CENTER>
+<P>This switching function has the characteristic that the temperature
 scaling is faster at temperatures closer to the initial temperature of
-the procedure.</p>
-<p>An example script using this command is provided in the
-examples/USER/misc/ti directory.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
-<p>This fix computes a global vector quantitie which can be accessed by
-various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>. The vector has
+the procedure.
+</P>
+<P>An example script using this command is provided in the
+examples/USER/misc/ti directory.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.
+</P>
+<P>This fix computes a global vector quantitie which can be accessed by
+various <A HREF = "Section_howto.html#howto_15">output commands</A>. The vector has
 2 positions, the first one is the coupling parameter lambda and the
 second one is the time derivative of lambda. The scalar and vector
-values calculated by this fix are &#8220;extensive&#8221;.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
-<p>The forces due to this fix are imposed during an energy minimization,
-invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_ti_spring.html"><em>fix ti/spring</em></a></p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command is part of the USER-MISC package.  It is only enabled if
-LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The keyword default is function = 1.</p>
-<hr class="docutils" />
-<p id="dekoning99"><strong>(de Koning 99)</strong> M. de Koning, A. Antonelli and S. Yip, Phys Rev Lett, 83, 3973 (1999).</p>
-<p id="watanabe"><strong>(Watanabe)</strong> M. Watanabe and W. P. Reinhardt, Phys Rev Lett, 65, 3301 (1990).</p>
-<p id="dekoning96"><strong>(de Koning 96)</strong> M. de Koning and A. Antonelli, Phys Rev E, 53, 465 (1996).</p>
-<p id="dekoning00a"><strong>(de Koning 00a)</strong> M. de Koning, A. Antonelli and S. Yip, J Chem Phys, 115, 11025 (2000).</p>
-<p id="dekoning00b"><strong>(de Koning 00b)</strong> M. de Koning et al., Computing in Science &amp; Engineering, 2, 88 (2000).</p>
-</div>
-</div>
+values calculated by this fix are "extensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.
+</P>
+<P>The forces due to this fix are imposed during an energy minimization,
+invoked by the <A HREF = "minimize.html">minimize</A> command.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_ti_spring.html">fix ti/spring</A>
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This command is part of the USER-MISC package.  It is only enabled if
+LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Default:</B>
+</P>
+<P>The keyword default is function = 1.
+</P>
+<HR>
 
+<A NAME = "deKoning99"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(de Koning 99)</B> M. de Koning, A. Antonelli and S. Yip, Phys Rev Lett, 83, 3973 (1999).
+</P>
+<A NAME = "Watanabe"></A>
 
-  <hr/>
+<P><B>(Watanabe)</B> M. Watanabe and W. P. Reinhardt, Phys Rev Lett, 65, 3301 (1990).
+</P>
+<A NAME = "deKoning96"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+<P><B>(de Koning 96)</B> M. de Koning and A. Antonelli, Phys Rev E, 53, 465 (1996).
+</P>
+<A NAME = "deKoning00a"></A>
 
-</footer>
+<P><B>(de Koning 00a)</B> M. de Koning, A. Antonelli and S. Yip, J Chem Phys, 115, 11025 (2000).
+</P>
+<A NAME = "deKoning00b"></A>
 
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
-      <script type="text/javascript" src="_static/doctools.js"></script>
-      <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/jquery-1.11.0.min.js"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
-
-  
-
-  
-  
-    <script type="text/javascript" src="_static/js/theme.js"></script>
-  
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-</html>
\ No newline at end of file
+<P><B>(de Koning 00b)</B> M. de Koning et al., Computing in Science & Engineering, 2, 88 (2000).
+</P>
+</HTML>
diff --git a/doc/fix_ti_spring.html b/doc/fix_ti_spring.html
index 22a08955ea..7aa8255b43 100644
--- a/doc/fix_ti_spring.html
+++ b/doc/fix_ti_spring.html
@@ -1,322 +1,175 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-ti-spring-command">
-<span id="index-0"></span><h1>fix ti/spring command<a class="headerlink" href="#fix-ti-spring-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID ti/spring K t_switch t_equil keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>ti/spring = style name of this fix command</li>
-<li>K = spring constant (force/distance units)</li>
-<li>t_switch/t_equil = number of steps of the switching/equilibration procedure</li>
-<li>zero or more keyword/value pairs may be appended to args</li>
-<li>keyword = <em>function</em></li>
-</ul>
-<pre class="literal-block">
-<em>function</em> value = function-ID
-    function-ID = ID of the switching function (1 or 2)
-</pre>
-<p><strong>Example:</strong></p>
-<div class="highlight-python"><div class="highlight"><pre>fix ref all ti/spring 50.0 2000 1000 function 2
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This fix allows you to compute the free energy of solids by performing
+
+
+<HR>
+
+<H3>fix ti/spring command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID ti/spring K t_switch t_equil keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>ti/spring = style name of this fix command 
+
+<LI>K = spring constant (force/distance units) 
+
+<LI>t_switch/t_equil = number of steps of the switching/equilibration procedure 
+
+<LI>zero or more keyword/value pairs may be appended to args 
+
+<LI>keyword = <I>function</I> 
+
+<PRE>  <I>function</I> value = function-ID 
+    function-ID = ID of the switching function (1 or 2) 
+</PRE>
+
+</UL>
+<P><B>Example:</B>
+</P>
+<PRE>fix ref all ti/spring 50.0 2000 1000 function 2 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This fix allows you to compute the free energy of solids by performing
 a thermodynamic integration between the solid of interest and an
-Einstein crystal <a class="reference internal" href="#frenkel"><span>(Frenkel)</span></a>. The thermodynamic integration
+Einstein crystal <A HREF = "#Frenkel">(Frenkel)</A>. The thermodynamic integration
 is performed using the nonequilibrium method of Adiabatic Switching
-<a class="reference internal" href="#watanabe"><span>(Watanabe,</span></a> <a class="reference internal" href="#dekoning96"><span>de Koning96)</span></a>.</p>
-<p>A spring force is applied independently to each atom in the group to
+<A HREF = "#Watanabe">(Watanabe,</A> <A HREF = "#deKoning96">de Koning96)</A>.
+</P>
+<P>A spring force is applied independently to each atom in the group to
 tether it to its initial position. The initial position for each atom
 is its location at the time the fix command was issued. More details
-about the springs are available in <a class="reference internal" href="fix_spring_self.html"><em>fix spring/self</em></a>. The forces on the atoms are
+about the springs are available in <A HREF = "fix_spring_self.html">fix
+spring/self</A>. The forces on the atoms are
 dynamically scaled during the simulation, the rescaling is done in the
-following manner:</p>
-<img alt="_images/fix_ti_spring_force.jpg" class="align-center" src="_images/fix_ti_spring_force.jpg" />
-<p>where F_harm is the force due to the springs, F_solid is the total
+following manner:
+</P>
+<CENTER><IMG SRC = "Eqs/fix_ti_spring_force.jpg">
+</CENTER>
+<P>where F_harm is the force due to the springs, F_solid is the total
 force on the atoms due to the interatomic potential and lambda is the
-coupling parameter of the thermodynamic integration.</p>
-<p>The fix acts as follows: during the first <em>t_equil</em> steps after the
+coupling parameter of the thermodynamic integration.
+</P>
+<P>The fix acts as follows: during the first <I>t_equil</I> steps after the
 fix is defined the value of lambda is zero, this is the period to
 equilibrate the system in the lambda = 0 state. After this the value
 of lambda changes continuously from 0 to 1 according to the function
-defined using the keyword <em>function</em> (described below), this is done
-in <em>t_switch</em> steps. Then comes the second equilibration period of
-<em>t_equil</em> to equilibrate the system in the lambda = 1 state. After
+defined using the keyword <I>function</I> (described below), this is done
+in <I>t_switch</I> steps. Then comes the second equilibration period of
+<I>t_equil</I> to equilibrate the system in the lambda = 1 state. After
 that the switching back to the lambda = 0 state is made using
-<em>t_switch</em> timesteps and following the same switching function. After
+<I>t_switch</I> timesteps and following the same switching function. After
 this period the value of lambda is kept equal to zero and the fix has
-no action in the dynamics of the system anymore.</p>
-<p>The description of thermodynamic integration in both directions is
-done in <a class="reference internal" href="#dekoning97"><span>de Koning97</span></a>, the main reason is to try to
-eliminate the dissipated heat due to the nonequilibrium process.</p>
-<p>The <em>function</em> keyword allows the use of two different switching
-rates, the option <em>1</em> results in a constant rescaling where the lambda
+no action in the dynamics of the system anymore.
+</P>
+<P>The description of thermodynamic integration in both directions is
+done in <A HREF = "#deKoning97">de Koning97</A>, the main reason is to try to
+eliminate the dissipated heat due to the nonequilibrium process.
+</P>
+<P>The <I>function</I> keyword allows the use of two different switching
+rates, the option <I>1</I> results in a constant rescaling where the lambda
 parameter changes at a constant rate during the switching time
-according to the switching function</p>
-<img alt="_images/fix_ti_spring_function_1.jpg" class="align-center" src="_images/fix_ti_spring_function_1.jpg" />
-<p>where tau is the scaled time variable t/t_switch. The option number
-<em>2</em> performs the switching at a rate defined by the following
-switching function</p>
-<img alt="_images/fix_ti_spring_function_2.jpg" class="align-center" src="_images/fix_ti_spring_function_2.jpg" />
-<p>This function has zero slope as lambda approaches its extreme values
-(0 and 1), according to (<a class="reference internal" href="#dekoning96"><span>de Koning96)</span></a> this results in
+according to the switching function
+</P>
+<CENTER><IMG SRC = "Eqs/fix_ti_spring_function_1.jpg">
+</CENTER>
+<P>where tau is the scaled time variable t/t_switch. The option number
+<I>2</I> performs the switching at a rate defined by the following
+switching function
+</P>
+<CENTER><IMG SRC = "Eqs/fix_ti_spring_function_2.jpg">
+</CENTER>
+<P>This function has zero slope as lambda approaches its extreme values
+(0 and 1), according to (<A HREF = "#deKoning96">de Koning96)</A> this results in
 smaller fluctuations on the integral to be computed on the
-thermodynamic integration.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">It is importante to keep the center of mass fixed
+thermodynamic integration.
+</P>
+<P>IMPORTANT NOTE: It is importante to keep the center of mass fixed
 during the thermodynamic integration, a non-zero total velocity will
 result in divergencies during the integration due to the fact that the
-atoms are &#8216;attatched&#8217; to its equilibrium positions by the Einstein
-crystal. Check the option <em>zero</em> of <a class="reference external" href="fix_langevin_html">fix langevin</a>
-and <a class="reference internal" href="velocity.html"><em>velocity</em></a>. The use of the Nose-Hoover thermostat
-(<code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">nvt</span></code>) is NOT recommended due to its well documented
+atoms are 'attatched' to its equilibrium positions by the Einstein
+crystal. Check the option <I>zero</I> of <A HREF = "fix_langevin_html">fix langevin</A>
+and <A HREF = "velocity.html">velocity</A>. The use of the Nose-Hoover thermostat
+(<A HREF = "fix_nvt.html">fix nvt</A>) is NOT recommended due to its well documented
 issues with the canonical sampling of harmonic degrees of freedom
-(notice that the <em>chain</em> option will NOT solve this problem). The
-Langevin thermostat (<a class="reference external" href="fix_langevin.html&quot;">fix langevin</a>) works fine.</p>
-</div>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>This fix writes the original coordinates of tethered atoms to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so that the spring effect will be the
-same in a restarted simulation. See the <a class="reference internal" href="read_restart.html"><em>read restart</em></a> command for info on how to re-specify a fix
+(notice that the <I>chain</I> option will NOT solve this problem). The
+Langevin thermostat (<A HREF = "fix_langevin.html"">fix langevin</A>) works fine.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>This fix writes the original coordinates of tethered atoms to <A HREF = "restart.html">binary
+restart files</A>, so that the spring effect will be the
+same in a restarted simulation. See the <A HREF = "read_restart.html">read
+restart</A> command for info on how to re-specify a fix
 in an input script that reads a restart file, so that the operation of
-the fix continues in an uninterrupted fashion.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix modify</em></a> <em>energy</em> option is supported by this
-fix to add the energy stored in the per-atom springs to the system&#8217;s
-potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
-<p>This fix computes a global scalar and a global vector quantities which
-can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is an energy which
+the fix continues in an uninterrupted fashion.
+</P>
+<P>The <A HREF = "fix_modify.html">fix modify</A> <I>energy</I> option is supported by this
+fix to add the energy stored in the per-atom springs to the system's
+potential energy as part of <A HREF = "thermo_style.html">thermodynamic output</A>.
+</P>
+<P>This fix computes a global scalar and a global vector quantities which
+can be accessed by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  The scalar is an energy which
 is the sum of the spring energy for each atom, where the per-atom
 energy is 0.5 * K * r^2. The vector has 2 positions, the first one is
 the coupling parameter lambda and the second one is the time
 derivative of lambda. The scalar and vector values calculated by this
-fix are &#8220;extensive&#8221;.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
-<p>The forces due to this fix are imposed during an energy minimization,
-invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you want the per-atom spring energy to be included
+fix are "extensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.
+</P>
+<P>The forces due to this fix are imposed during an energy minimization,
+invoked by the <A HREF = "minimize.html">minimize</A> command.
+</P>
+<P>IMPORTANT NOTE: If you want the per-atom spring energy to be included
 in the total potential energy of the system (the quantity being
-minimized), you MUST enable the <a class="reference internal" href="fix_modify.html"><em>fix modify</em></a> <em>energy</em>
-option for this fix.</p>
-</div>
-<p>An example script using this command is provided in the
-examples/USER/misc/ti directory.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_spring.html"><em>fix spring</em></a>, <a class="reference internal" href="fix_ti_rs.html"><em>fix ti/rs</em></a></p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command is part of the USER-MISC package.  It is only enabled if
-LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The keyword default is function = 1.</p>
-<hr class="docutils" />
-<p id="frenkel"><strong>(Frenkel)</strong> Daan Frenkel and Anthony J. C. Ladd, J. Chem. Phys. 81, 3188
-(1984).</p>
-<p id="watanabe"><strong>(Watanabe)</strong> M. Watanabe and W. P. Reinhardt, Phys Rev Lett, 65, 3301 (1990).</p>
-<p id="dekoning96"><strong>(de Koning 96)</strong> M. de Koning and A. Antonelli, Phys Rev E, 53, 465 (1996).</p>
-<p id="dekoning97"><strong>(de Koning 97)</strong> M. de Koning and A. Antonelli, Phys Rev B, 55, 735 (1997).</p>
-</div>
-</div>
+minimized), you MUST enable the <A HREF = "fix_modify.html">fix modify</A> <I>energy</I>
+option for this fix.
+</P>
+<P>An example script using this command is provided in the
+examples/USER/misc/ti directory.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_spring.html">fix spring</A>, <A HREF = "fix_ti_rs.html">fix ti/rs</A>
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This command is part of the USER-MISC package.  It is only enabled if
+LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Default:</B>
+</P>
+<P>The keyword default is function = 1.
+</P>
+<HR>
 
+<A NAME = "Frenkel"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Frenkel)</B> Daan Frenkel and Anthony J. C. Ladd, J. Chem. Phys. 81, 3188
+(1984).
+</P>
+<A NAME = "Watanabe"></A>
 
-  <hr/>
+<P><B>(Watanabe)</B> M. Watanabe and W. P. Reinhardt, Phys Rev Lett, 65, 3301 (1990).
+</P>
+<A NAME = "deKoning96"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+<P><B>(de Koning 96)</B> M. de Koning and A. Antonelli, Phys Rev E, 53, 465 (1996).
+</P>
+<A NAME = "deKoning97"></A>
 
-</footer>
-
-        </div>
-      </div>
-
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-
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-  
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+<P><B>(de Koning 97)</B> M. de Koning and A. Antonelli, Phys Rev B, 55, 735 (1997).
+</P>
+</HTML>
diff --git a/doc/fix_tmd.html b/doc/fix_tmd.html
index 789a380e93..c365365f4b 100644
--- a/doc/fix_tmd.html
+++ b/doc/fix_tmd.html
@@ -1,298 +1,138 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="fix-tmd-command">
-<span id="index-0"></span><h1>fix tmd command<a class="headerlink" href="#fix-tmd-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID tmd rho_final file1 N file2
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>tmd = style name of this fix command</li>
-<li>rho_final = desired value of rho at the end of the run (distance units)</li>
-<li>file1 = filename to read target structure from</li>
-<li>N = dump TMD statistics every this many timesteps, 0 = no dump</li>
-<li>file2 = filename to write TMD statistics to (only needed if N &gt; 0)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all nve
-fix 2 tmdatoms tmd 1.0 target_file 100 tmd_dump_file
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform targeted molecular dynamics (TMD) on a group of atoms.  A
+
+
+<HR>
+
+<H3>fix tmd command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID tmd rho_final file1 N file2 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>tmd = style name of this fix command
+<LI>rho_final = desired value of rho at the end of the run (distance units)
+<LI>file1 = filename to read target structure from
+<LI>N = dump TMD statistics every this many timesteps, 0 = no dump
+<LI>file2 = filename to write TMD statistics to (only needed if N > 0) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all nve
+fix 2 tmdatoms tmd 1.0 target_file 100 tmd_dump_file 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform targeted molecular dynamics (TMD) on a group of atoms.  A
 holonomic constraint is used to force the atoms to move towards (or
-away from) the target configuration.  The parameter &#8220;rho&#8221; is
+away from) the target configuration.  The parameter "rho" is
 monotonically decreased (or increased) from its initial value to
-rho_final at the end of the run.</p>
-<p>Rho has distance units and is a measure of the root-mean-squared
+rho_final at the end of the run.
+</P>
+<P>Rho has distance units and is a measure of the root-mean-squared
 distance (RMSD) between the current configuration of the atoms in the
 group and the target coordinates listed in file1.  Thus a value of
 rho_final = 0.0 means move the atoms all the way to the final
-structure during the course of the run.</p>
-<p>The target file1 can be ASCII text or a gzipped text file (detected by
-a .gz suffix).  The format of the target file1 is as follows:</p>
-<div class="highlight-python"><div class="highlight"><pre>0.0 25.0 xlo xhi
+structure during the course of the run.
+</P>
+<P>The target file1 can be ASCII text or a gzipped text file (detected by
+a .gz suffix).  The format of the target file1 is as follows:
+</P>
+<PRE>0.0 25.0 xlo xhi
 0.0 25.0 ylo yhi
 0.0 25.0 zlo zhi
 125     24.97311   1.69005     23.46956 0 0 -1
 126     1.94691    2.79640     1.92799  1 0 0
 127     0.15906    3.46099     0.79121  1 0 0
-...
-</pre></div>
-</div>
-<p>The first 3 lines may or may not be needed, depending on the format of
+... 
+</PRE>
+<P>The first 3 lines may or may not be needed, depending on the format of
 the atoms to follow.  If image flags are included with the atoms, the
 1st 3 lo/hi lines must appear in the file.  If image flags are not
 included, the 1st 3 lines should not appear.  The 3 lines contain the
 simulation box dimensions for the atom coordinates, in the same format
-as in a LAMMPS data file (see the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command).</p>
-<p>The remaining lines each contain an atom ID and its target x,y,z
+as in a LAMMPS data file (see the <A HREF = "read_data.html">read_data</A> command).
+</P>
+<P>The remaining lines each contain an atom ID and its target x,y,z
 coordinates.  The atom lines (all or none of them) can optionally be
 followed by 3 integer values: nx,ny,nz.  For periodic dimensions, they
 specify which image of the box the atom is considered to be in, i.e. a
 value of N (positive or negative) means add N times the box length to
-the coordinate to get the true value.</p>
-<p>The atom lines can be listed in any order, but every atom in the group
+the coordinate to get the true value.
+</P>
+<P>The atom lines can be listed in any order, but every atom in the group
 must be listed in the file.  Atoms not in the fix group may also be
-listed; they will be ignored.</p>
-<p>TMD statistics are written to file2 every N timesteps, unless N is
-specified as 0, which means no statistics.</p>
-<p>The atoms in the fix tmd group should be integrated (via a fix nve,
-nvt, npt) along with other atoms in the system.</p>
-<p>Restarts can be used with a fix tmd command.  For example, imagine a
+listed; they will be ignored.
+</P>
+<P>TMD statistics are written to file2 every N timesteps, unless N is
+specified as 0, which means no statistics.
+</P>
+<P>The atoms in the fix tmd group should be integrated (via a fix nve,
+nvt, npt) along with other atoms in the system.
+</P>
+<P>Restarts can be used with a fix tmd command.  For example, imagine a
 10000 timestep run with a rho_initial = 11 and a rho_final = 1.  If a
 restart file was written after 2000 time steps, then the configuration
 in the file would have a rho value of 9.  A new 8000 time step run
 could be performed with the same rho_final = 1 to complete the
 conformational change at the same transition rate.  Note that for
 restarted runs, the name of the TMD statistics file should be changed
-to prevent it being overwritten.</p>
-<p>For more information about TMD, see <a class="reference internal" href="#schlitter1"><span>(Schlitter1)</span></a> and
-<a class="reference internal" href="#schlitter2"><span>(Schlitter2)</span></a>.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+to prevent it being overwritten.
+</P>
+<P>For more information about TMD, see <A HREF = "#Schlitter1">(Schlitter1)</A> and
+<A HREF = "#Schlitter2">(Schlitter2)</A>.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.</p>
-<p>This fix can ramp its rho parameter over multiple runs, using the
-<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
-<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
-<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>All TMD fixes must be listed in the input script after all integrator
+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.
+</P>
+<P>This fix can ramp its rho parameter over multiple runs, using the
+<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
+<A HREF = "run.html">run</A> command for details of how to do this.
+</P>
+<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>All TMD fixes must be listed in the input script after all integrator
 fixes (nve, nvt, npt) are applied.  This ensures that atoms are moved
-before their positions are corrected to comply with the constraint.</p>
-<p>Atoms that have a TMD fix applied should not be part of a group to
+before their positions are corrected to comply with the constraint.
+</P>
+<P>Atoms that have a TMD fix applied should not be part of a group to
 which a SHAKE fix is applied.  This is because LAMMPS assumes there
 are not multiple competing holonomic constraints applied to the same
-atoms.</p>
-<p>To read gzipped target files, you must compile LAMMPS with the
--DLAMMPS_GZIP option - see the <a class="reference internal" href="Section_start.html#start-2"><span>Making LAMMPS</span></a> section of the documentation.</p>
-<p><strong>Related commands:</strong> none</p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="schlitter1"><strong>(Schlitter1)</strong> Schlitter, Swegat, Mulders, &#8220;Distance-type reaction
-coordinates for modelling activated processes&#8221;, J Molecular Modeling,
-7, 171-177 (2001).</p>
-<p id="schlitter2"><strong>(Schlitter2)</strong> Schlitter and Klahn, &#8220;The free energy of a reaction
-coordinate at multiple constraints: a concise formulation&#8221;, Molecular
-Physics, 101, 3439-3443 (2003).</p>
-</div>
-</div>
+atoms.
+</P>
+<P>To read gzipped target files, you must compile LAMMPS with the
+-DLAMMPS_GZIP option - see the <A HREF = "Section_start.html#start_2">Making
+LAMMPS</A> section of the documentation.
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Schlitter1"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Schlitter1)</B> Schlitter, Swegat, Mulders, "Distance-type reaction
+coordinates for modelling activated processes", J Molecular Modeling,
+7, 171-177 (2001).
+</P>
+<A NAME = "Schlitter2"></A>
 
-  <hr/>
-
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-    <p>
-        &copy; Copyright .
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-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
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-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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-    <script type="text/javascript" src="_static/js/theme.js"></script>
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\ No newline at end of file
+<P><B>(Schlitter2)</B> Schlitter and Klahn, "The free energy of a reaction
+coordinate at multiple constraints: a concise formulation", Molecular
+Physics, 101, 3439-3443 (2003).
+</P>
+</HTML>
diff --git a/doc/fix_ttm.html b/doc/fix_ttm.html
index fcb4b3b523..ff7a396989 100644
--- a/doc/fix_ttm.html
+++ b/doc/fix_ttm.html
@@ -1,147 +1,32 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-ttm-command">
-<span id="index-0"></span><h1>fix ttm command<a class="headerlink" href="#fix-ttm-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-ttm-mod-command">
-<h1>fix ttm/mod command<a class="headerlink" href="#fix-ttm-mod-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID ttm seed C_e rho_e kappa_e gamma_p gamma_s v_0 Nx Ny Nz T_infile N T_outfile
-fix ID group-ID ttm/mod seed init_file Nx Ny Nz T_infile N T_outfile
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>style = <em>ttm</em> or <em>ttm_mod</em></li>
-<li>seed = random number seed to use for white noise (positive integer)</li>
-<li>remaining arguments for fix ttm:</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>C_e  = electronic specific heat (energy/(electron*temperature) units)
+
+
+<HR>
+
+<H3>fix ttm command 
+</H3>
+<H3>fix ttm/mod command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID ttm seed C_e rho_e kappa_e gamma_p gamma_s v_0 Nx Ny Nz T_infile N T_outfile
+fix ID group-ID ttm/mod seed init_file Nx Ny Nz T_infile N T_outfile 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>style = <I>ttm</I> or <I>ttm_mod</I> 
+
+<LI>seed = random number seed to use for white noise (positive integer) 
+
+<LI>remaining arguments for fix ttm: 
+
+<PRE>  C_e  = electronic specific heat (energy/(electron*temperature) units)
   rho_e = electronic density (electrons/volume units)
   kappa_e = electronic thermal conductivity (energy/(time*distance*temperature) units)
   gamma_p = friction coefficient due to electron-ion interactions (mass/time units)
@@ -152,55 +37,54 @@ fix ID group-ID ttm/mod seed init_file Nx Ny Nz T_infile N T_outfile
   Nz = number of thermal solve grid points in the z-direction (positive integer)
   T_infile = filename to read initial electronic temperature from
   N = dump TTM temperatures every this many timesteps, 0 = no dump
-  T_outfile = filename to write TTM temperatures to (only needed if N &gt; 0)
-</pre></div>
-</div>
-<ul class="simple">
-<li>remaining arguments for fix ttm/mod:</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>init_file = file with the parameters to TTM
+  T_outfile = filename to write TTM temperatures to (only needed if N > 0) 
+</PRE>
+<LI>remaining arguments for fix ttm/mod: 
+
+<PRE>  init_file = file with the parameters to TTM
   Nx = number of thermal solve grid points in the x-direction (positive integer)
   Ny = number of thermal solve grid points in the y-direction (positive integer)
   Nz = number of thermal solve grid points in the z-direction (positive integer)
   T_infile = filename to read initial electronic temperature from
   N = dump TTM temperatures every this many timesteps, 0 = no dump
-  T_outfile = filename to write TTM temperatures to (only needed if N &gt; 0)
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 2 all ttm 699489 1.0 1.0 10 0.1 0.0 2.0 1 12 1 initialTs 1000 T.out
+  T_outfile = filename to write TTM temperatures to (only needed if N > 0) 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 2 all ttm 699489 1.0 1.0 10 0.1 0.0 2.0 1 12 1 initialTs 1000 T.out
 fix 2 all ttm 123456 1.0 1.0 1.0 1.0 1.0 5.0 5 5 5 Te.in 1 Te.out
-fix 2 all ttm/mod 34277 parameters.txt 5 5 5 T_init 10 T_out
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Use a two-temperature model (TTM) to represent heat transfer through
+fix 2 all ttm/mod 34277 parameters.txt 5 5 5 T_init 10 T_out 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Use a two-temperature model (TTM) to represent heat transfer through
 and between electronic and atomic subsystems.  LAMMPS models the
 atomic subsystem as usual with a molecular dynamics model and the
 classical force field specified by the user, but the electronic
-subsystem is modeled as a continuum, or a background &#8220;gas&#8221;, on a
+subsystem is modeled as a continuum, or a background "gas", on a
 regular grid.  Energy can be transferred spatially within the grid
 representing the electrons.  Energy can also be transferred between
 the electronic and the atomic subsystems.  The algorithm underlying
 this fix was derived by D. M.  Duffy and A. M. Rutherford and is
-discussed in two J Physics: Condensed Matter papers: <a class="reference internal" href="#duffy"><span>(Duffy)</span></a>
-and <a class="reference internal" href="#rutherford"><span>(Rutherford)</span></a>.  They used this algorithm in cascade
+discussed in two J Physics: Condensed Matter papers: <A HREF = "#Duffy">(Duffy)</A>
+and <A HREF = "#Rutherford">(Rutherford)</A>.  They used this algorithm in cascade
 simulations where a primary knock-on atom (PKA) was initialized with a
-high velocity to simulate a radiation event.</p>
-<p>The description in this sub-section applies to both fix ttm and fix
+high velocity to simulate a radiation event.
+</P>
+<P>The description in this sub-section applies to both fix ttm and fix
 ttm/mod.  Fix ttm/mod adds options to account for external heat
 sources (e.g. at a surface) and for specifying parameters that allow
 the electronic heat capacity to depend strongly on electronic
 temperature.  It is more expensive computationally than fix ttm
 because it treats the thermal diffusion equation as non-linear.  More
-details on fix ttm/mod are given below.</p>
-<p>Heat transfer between the electronic and atomic subsystems is carried
+details on fix ttm/mod are given below.
+</P>
+<P>Heat transfer between the electronic and atomic subsystems is carried
 out via an inhomogeneous Langevin thermostat.  This thermostat differs
-from the regular Langevin thermostat (<a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>) in three important ways.  First, the
+from the regular Langevin thermostat (<A HREF = "fix_langevin.html">fix
+langevin</A>) in three important ways.  First, the
 Langevin thermostat is applied uniformly to all atoms in the
 user-specified group for a single target temperature, whereas the TTM
 fix applies Langevin thermostatting locally to atoms within the
@@ -211,57 +95,65 @@ reservoir, whereas the heat reservoir for fix TTM is finite and
 represents the local electrons.  Third, the TTM fix allows users to
 specify not just one friction coefficient, but rather two independent
 friction coefficients: one for the electron-ion interactions
-(<em>gamma_p</em>), and one for electron stopping (<em>gamma_s</em>).</p>
-<p>When the friction coefficient due to electron stopping, <em>gamma_s</em>, is
+(<I>gamma_p</I>), and one for electron stopping (<I>gamma_s</I>).
+</P>
+<P>When the friction coefficient due to electron stopping, <I>gamma_s</I>, is
 non-zero, electron stopping effects are included for atoms moving
-faster than the electron stopping critical velocity, <em>v_0</em>.  For
-further details about this algorithm, see <a class="reference internal" href="#duffy"><span>(Duffy)</span></a> and
-<a class="reference internal" href="#rutherford"><span>(Rutherford)</span></a>.</p>
-<p>Energy transport within the electronic subsystem is solved according
+faster than the electron stopping critical velocity, <I>v_0</I>.  For
+further details about this algorithm, see <A HREF = "#Duffy">(Duffy)</A> and
+<A HREF = "#Rutherford">(Rutherford)</A>.
+</P>
+<P>Energy transport within the electronic subsystem is solved according
 to the heat diffusion equation with added source terms for heat
-transfer between the subsystems:</p>
-<img alt="_images/fix_ttm.jpg" class="align-center" src="_images/fix_ttm.jpg" />
-<p>where C_e is the specific heat, rho_e is the density, kappa_e is the
-thermal conductivity, T is temperature, the &#8220;e&#8221; and &#8220;a&#8221; subscripts
+transfer between the subsystems:
+</P>
+<CENTER><IMG SRC = "Eqs/fix_ttm.jpg">
+</CENTER>
+<P>where C_e is the specific heat, rho_e is the density, kappa_e is the
+thermal conductivity, T is temperature, the "e" and "a" subscripts
 represent electronic and atomic subsystems respectively, g_p is the
 coupling constant for the electron-ion interaction, and g_s is the
 electron stopping coupling parameter.  C_e, rho_e, and kappa_e are
 specified as parameters to the fix.  The other quantities are derived.
 The form of the heat diffusion equation used here is almost the same
-as that in equation 6 of <a class="reference internal" href="#duffy"><span>(Duffy)</span></a>, with the exception that the
+as that in equation 6 of <A HREF = "#Duffy">(Duffy)</A>, with the exception that the
 electronic density is explicitly reprensented, rather than being part
-of the the specific heat parameter.</p>
-<p>Currently, fix ttm assumes that none of the user-supplied parameters
-will vary with temperature. Note that <a class="reference internal" href="#duffy"><span>(Duffy)</span></a> used a tanh()
+of the the specific heat parameter.
+</P>
+<P>Currently, fix ttm assumes that none of the user-supplied parameters
+will vary with temperature. Note that <A HREF = "#Duffy">(Duffy)</A> used a tanh()
 functional form for the temperature dependence of the electronic
 specific heat, but ignored temperature dependencies of any of the
-other parameters.  See more discussion below for fix ttm/mod.</p>
-<p>These fixes require use of periodic boundary conditions and a 3D
+other parameters.  See more discussion below for fix ttm/mod.
+</P>
+<P>These fixes require use of periodic boundary conditions and a 3D
 simulation.  Periodic boundary conditions are also used in the heat
 equation solve for the electronic subsystem.  This varies from the
-approach of <a class="reference internal" href="#rutherford"><span>(Rutherford)</span></a> where the atomic subsystem was
+approach of <A HREF = "#Rutherford">(Rutherford)</A> where the atomic subsystem was
 embedded within a larger continuum representation of the electronic
-subsystem.</p>
-<p>The initial electronic temperature input file, <em>T_infile</em>, is a text
+subsystem.
+</P>
+<P>The initial electronic temperature input file, <I>T_infile</I>, is a text
 file LAMMPS reads in with no header and with four numeric columns
 (ix,iy,iz,Temp) and with a number of rows equal to the number of
 user-specified grid points (Nx by Ny by Nz).  The ix,iy,iz are node
 indices from 0 to nxnodes-1, etc.  For example, the initial electronic
-temperatures on a 1 by 2 by 3 grid could be specified in a <em>T_infile</em>
-as follows:</p>
-<div class="highlight-python"><div class="highlight"><pre>0 0 0 1.0
+temperatures on a 1 by 2 by 3 grid could be specified in a <I>T_infile</I>
+as follows:
+</P>
+<PRE>0 0 0 1.0
 0 0 1 1.0
 0 0 2 1.0
 0 1 0 2.0
 0 1 1 2.0
-0 1 2 2.0
-</pre></div>
-</div>
-<p>where the electronic temperatures along the y=0 plane have been set to
+0 1 2 2.0 
+</PRE>
+<P>where the electronic temperatures along the y=0 plane have been set to
 1.0, and the electronic temperatures along the y=1 plane have been set
 to 2.0.  The order of lines in this file is no important.  If all the
-nodal values are not specified, LAMMPS will generate an error.</p>
-<p>The temperature output file, <em>T_oufile</em>, is created and written by
+nodal values are not specified, LAMMPS will generate an error.
+</P>
+<P>The temperature output file, <I>T_oufile</I>, is created and written by
 this fix.  Temperatures for both the electronic and atomic subsystems
 at every node and every N timesteps are output.  If N is specified as
 zero, no output is generated, and no output filename is needed.  The
@@ -271,66 +163,83 @@ The next Nx*Ny*Nz columns contain the temperatures for the atomic
 subsystem, and the final Nx*Ny*Nz columns contain the temperatures for
 the electronic subsystem.  The ordering of the Nx*Ny*Nz columns is
 with the z index varing fastest, y the next fastest, and x the
-slowest.</p>
-<p>These fixes do not change the coordinates of their atoms; they only
-scales their velocities.  Thus a time integration fix (e.g. <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>) should still be used to time integrate the affected
+slowest.
+</P>
+<P>These fixes do not change the coordinates of their atoms; they only
+scales their velocities.  Thus a time integration fix (e.g. <A HREF = "fix_nve.html">fix
+nve</A>) should still be used to time integrate the affected
 atoms.  The fixes should not normally be used on atoms that have their
-temperature controlled by another fix - e.g. <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> or
-<a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The current implementations of these fixes create a
+temperature controlled by another fix - e.g. <A HREF = "fix_nh.html">fix nvt</A> or
+<A HREF = "fix_langevin.html">fix langevin</A>.
+</P>
+<P>IMPORTANT NOTE: The current implementations of these fixes create a
 copy of the electron grid that overlays the entire simulation domain,
 for each processor.  Values on the grid are summed across all
 processors.  Thus you should insure that this grid is not too large,
-else your simulation could incur high memory and communication costs.</p>
-</div>
-<hr class="docutils" />
-<p><strong>Additional details for fix ttm/mod</strong></p>
-<p>Fix ttm/mod uses the heat diffusion equation with possible external
-heat sources (e.g. laser heating in ablation simulations):</p>
-<img alt="_images/fix_ttm_mod.jpg" class="align-center" src="_images/fix_ttm_mod.jpg" />
-<p>where theta is the Heaviside step function, I_0 is the (absorbed)
-laser pulse intensity for ablation simulations, l_skin is the depth
-of skin-layer, and all other designations have the same meaning as in
+else your simulation could incur high memory and communication costs.
+</P>
+<HR>
+
+<P><B>Additional details for fix ttm/mod</B>
+</P>
+<P>Fix ttm/mod uses the heat diffusion equation with possible external
+heat sources (e.g. laser heating in ablation simulations):
+</P>
+<CENTER><IMG SRC = "Eqs/fix_ttm_mod.jpg">
+</CENTER>
+<P>where theta is the Heaviside step function, I_0 is the (absorbed) 
+laser pulse intensity for ablation simulations, l_skin is the depth 
+of skin-layer, and all other designations have the same meaning as in 
 the former equation. The duration of the pulse is set by the parameter
-<em>tau</em> in the <em>init_file</em>.</p>
-<p>Fix ttm/mod also allows users to specify the dependencies of C_e and
+<I>tau</I> in the <I>init_file</I>.
+</P>
+<P>Fix ttm/mod also allows users to specify the dependencies of C_e and
 kappa_e on the electronic temperature. The specific heat is expressed
-as</p>
-<img alt="_images/fix_ttm_ce.jpg" class="align-center" src="_images/fix_ttm_ce.jpg" />
-<p>where <em>X</em> = T_e/1000, and the thermal conductivity is defined as
+as
+</P>
+<CENTER><IMG SRC = "Eqs/fix_ttm_ce.jpg">
+</CENTER>
+<P>where <I>X</I> = T_e/1000, and the thermal conductivity is defined as
 kappa_e = D_e*rho_e*C_e, where D_e is the thermal diffusion
-coefficient.</p>
-<p>Electronic pressure effects are included in the TTM model to account
+coefficient.
+</P>
+<P>Electronic pressure effects are included in the TTM model to account
 for the blast force acting on ions because of electronic pressure
-gradient (see <a class="reference internal" href="#chen"><span>(Chen)</span></a>, <a class="reference internal" href="#norman"><span>(Norman)</span></a>).  The total force
-acting on an ion is:</p>
-<img alt="_images/fix_ttm_blast.jpg" class="align-center" src="_images/fix_ttm_blast.jpg" />
-<p>where F_langevin is a force from Langevin thermostat simulating
+gradient (see <A HREF = "Chen">(Chen)</A>, <A HREF = "#Norman">(Norman)</A>).  The total force
+acting on an ion is:
+</P>
+<CENTER><IMG SRC = "Eqs/fix_ttm_blast.jpg">
+</CENTER>
+<P>where F_langevin is a force from Langevin thermostat simulating
 electron-phonon coupling, and nabla P_e/n_ion is the electron blast
-force.</p>
-<p>The electronic pressure is taken to be P_e = B*rho_e*C_e*T_e</p>
-<p>The current fix ttm/mod implementation allows TTM simulations with a
+force.
+</P>
+<P>The electronic pressure is taken to be P_e = B*rho_e*C_e*T_e
+</P>
+<P>The current fix ttm/mod implementation allows TTM simulations with a
 vacuum. The vacuum region is defined as the grid cells with zero
 electronic temperature. The numerical scheme does not allow energy
 exchange with such cells. Since the material can expand to previously
 unoccupied region in some simulations, the vacuum border can be
-allowed to move. It is controlled by the <em>surface_movement</em> parameter
-in the <em>init_file</em>. If it is set to 1, then &#8220;vacuum&#8221; cells can be
-changed to &#8220;electron-filled&#8221; cells with the temperature <em>T_e_min</em> if
+allowed to move. It is controlled by the <I>surface_movement</I> parameter
+in the <I>init_file</I>. If it is set to 1, then "vacuum" cells can be
+changed to "electron-filled" cells with the temperature <I>T_e_min</I> if
 atoms move into them (currently only implemented for the case of
 1-dimensional motion of flat surface normal to the X axis). The
-initial borders of vacuum can be set in the <em>init_file</em> via <em>lsurface</em>
-and <em>rsurface</em> parameters. In this case, electronic pressure gradient
-is calculated as</p>
-<img alt="_images/fix_ttm_blast1.jpg" class="align-center" src="_images/fix_ttm_blast1.jpg" />
-<p>where lambda is the electron mean free path (see <a class="reference internal" href="#norman"><span>(Norman)</span></a>,
-<a class="reference internal" href="#pisarev"><span>(Pisarev)</span></a>)</p>
-<p>The fix ttm/mod parameter file <em>init_file</em> has the following syntax/
+initial borders of vacuum can be set in the <I>init_file</I> via <I>lsurface</I>
+and <I>rsurface</I> parameters. In this case, electronic pressure gradient
+is calculated as
+</P>
+<CENTER><IMG SRC = "Eqs/fix_ttm_blast1.jpg">
+</CENTER>
+<P>where lambda is the electron mean free path (see <A HREF = "#Norman">(Norman)</A>,
+<A HREF = "#Pisarev">(Pisarev)</A>)
+</P>
+<P>The fix ttm/mod parameter file <I>init_file</I> has the following syntax/
 Every line with the odd number is considered as a comment and
-ignored. The lines with the even numbers are treated as follows:</p>
-<div class="highlight-python"><div class="highlight"><pre>a_0, energy/(temperature*electron) units
+ignored. The lines with the even numbers are treated as follows:
+</P>
+<PRE>a_0, energy/(temperature*electron) units
 a_1, energy/(temperature^2*electron) units
 a_2, energy/(temperature^3*electron) units
 a_3, energy/(temperature^4*electron) units
@@ -351,27 +260,31 @@ B, dimensionless
 lambda, length units
 n_ion, ions/volume units
 surface_movement: 0 to disable tracking of surface motion, 1 to enable
-T_e_min, temperature units
-</pre></div>
-</div>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>These fixes write the state of the electronic subsystem and the energy
-exchange between the subsystems to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command
+T_e_min, temperature units 
+</PRE>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>These fixes write the state of the electronic subsystem and the energy
+exchange between the subsystems to <A HREF = "restart.html">binary restart
+files</A>.  See the <A HREF = "read_restart.html">read_restart</A> command
 for info on how to re-specify a fix in an input script that reads a
 restart file, so that the operation of the fix continues in an
-uninterrupted fashion.</p>
-<p>Because the state of the random number generator is not saved in the
-restart files, this means you cannot do &#8220;exact&#8221; restarts with this
+uninterrupted fashion.
+</P>
+<P>Because the state of the random number generator is not saved in the
+restart files, this means you cannot do "exact" restarts with this
 fix, where the simulation continues on the same as if no restart had
 taken place.  However, in a statistical sense, a restarted simulation
-should produce the same behavior.</p>
-<p>None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options are relevant to these
-fixes.</p>
-<p>Both fixes compute 2 output quantities stored in a vector of length 2,
-which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The first quantity is the
+should produce the same behavior.
+</P>
+<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to these
+fixes.  
+</P>
+<P>Both fixes compute 2 output quantities stored in a vector of length 2,
+which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  The first quantity is the
 total energy of the electronic subsystem. The second quantity is the
 energy transferred from the electronic to the atomic subsystem on that
 timestep. Note that the velocity verlet integrator applies the fix ttm
@@ -381,101 +294,57 @@ Consequently, the change in the atomic subsystem energy is lagged by
 half a timestep relative to the change in the electronic subsystem
 energy. As a result of this, users may notice slight fluctuations in
 the sum of the atomic and electronic subsystem energies reported at
-the end of the timestep.</p>
-<p>The vector values calculated are &#8220;extensive&#8221;.</p>
-<p>No parameter of the fixes can be used with the <em>start/stop</em> keywords
-of the <a class="reference internal" href="run.html"><em>run</em></a> command.  The fixes are not invoked during
-<a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>Fix <em>ttm</em> is part of the MISC package. It is only enabled if LAMMPS
-was built with that package.  Fix <em>ttm/mod</em> is part of the USER-MISC
+the end of the timestep.
+</P>
+<P>The vector values calculated are "extensive".
+</P>
+<P>No parameter of the fixes can be used with the <I>start/stop</I> keywords
+of the <A HREF = "run.html">run</A> command.  The fixes are not invoked during
+<A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>Fix <I>ttm</I> is part of the MISC package. It is only enabled if LAMMPS
+was built with that package.  Fix <I>ttm/mod</I> is part of the USER-MISC
 package. It is only enabled if LAMMPS was built with that package.
-See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more
-info.</p>
-<p>These fixes can only be used for 3d simulations and orthogonal
+See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more
+info.
+</P>
+<P>These fixes can only be used for 3d simulations and orthogonal
 simlulation boxes.  You must also use periodic
-<a class="reference internal" href="boundary.html"><em>boundary</em></a> conditions.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>, <a class="reference internal" href="fix_dt_reset.html"><em>fix dt/reset</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="duffy"><strong>(Duffy)</strong> D M Duffy and A M Rutherford, J. Phys.: Condens. Matter, 19,
-016207-016218 (2007).</p>
-<p id="rutherford"><strong>(Rutherford)</strong> A M Rutherford and D M Duffy, J. Phys.:
-Condens. Matter, 19, 496201-496210 (2007).</p>
-<p id="chen"><strong>(Chen)</strong> J Chen, D Tzou and J Beraun, Int. J. Heat
-Mass Transfer, 49, 307-316 (2006).</p>
-<p id="norman"><strong>(Norman)</strong> G E Norman, S V Starikov, V V Stegailov et al., Contrib.
-Plasma Phys., 53, 129-139 (2013).</p>
-<p id="pisarev"><strong>(Pisarev)</strong> V V Pisarev and S V Starikov, J. Phys.: Condens. Matter, 26,
-475401 (2014).</p>
-</div>
-</div>
+<A HREF = "boundary.html">boundary</A> conditions.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_langevin.html">fix langevin</A>, <A HREF = "fix_dt_reset.html">fix dt/reset</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Duffy"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Duffy)</B> D M Duffy and A M Rutherford, J. Phys.: Condens. Matter, 19,
+016207-016218 (2007).
+</P>
+<A NAME = "Rutherford"></A>
 
-  <hr/>
+<P><B>(Rutherford)</B> A M Rutherford and D M Duffy, J. Phys.:
+Condens. Matter, 19, 496201-496210 (2007).
+</P>
+<A NAME = "Chen"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+<P><B>(Chen)</B> J Chen, D Tzou and J Beraun, Int. J. Heat 
+Mass Transfer, 49, 307-316 (2006).
+</P>
+<A NAME = "Norman"></A>
 
-</footer>
+<P><B>(Norman)</B> G E Norman, S V Starikov, V V Stegailov et al., Contrib. 
+Plasma Phys., 53, 129-139 (2013).
+</P>
+<A NAME = "Pisarev"></A>
 
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
-      <script type="text/javascript" src="_static/doctools.js"></script>
-      <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/jquery-1.11.0.min.js"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
-
-  
-
-  
-  
-    <script type="text/javascript" src="_static/js/theme.js"></script>
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-</html>
\ No newline at end of file
+<P><B>(Pisarev)</B> V V Pisarev and S V Starikov, J. Phys.: Condens. Matter, 26,
+475401 (2014).
+</P>
+</HTML>
diff --git a/doc/fix_tune_kspace.html b/doc/fix_tune_kspace.html
index 9a6409053e..2b21e12afd 100644
--- a/doc/fix_tune_kspace.html
+++ b/doc/fix_tune_kspace.html
@@ -1,275 +1,109 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
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-            
-  <div class="section" id="fix-tune-kspace-command">
-<span id="index-0"></span><h1>fix tune/kspace command<a class="headerlink" href="#fix-tune-kspace-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID tune/kspace N
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>tune/kspace = style name of this fix command</li>
-<li>N = invoke this fix every N steps</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 2 all tune/kspace 100
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This fix tests each kspace style (Ewald, PPPM, and MSM), and
+
+
+<HR>
+
+<H3>fix tune/kspace command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID tune/kspace N 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>tune/kspace = style name of this fix command 
+
+<LI>N = invoke this fix every N steps 
+
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 2 all tune/kspace 100 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This fix tests each kspace style (Ewald, PPPM, and MSM), and 
 automatically selects the fastest style to use for the remainder
 of the run. If the fastest style is Ewald or PPPM, the fix also
-adjusts the coulomb cutoff towards optimal speed. Future versions
-of this fix will automatically select other kspace parameters
-to use for maximum simulation speed. The kspace parameters may
-include the style, cutoff, grid points in each direction, order,
-Ewald parameter, MSM parallelization cut-point, MPI tasks to use, etc.</p>
-<p>The rationale for this fix is to provide the user with
+adjusts the coulomb cutoff towards optimal speed. Future versions 
+of this fix will automatically select other kspace parameters 
+to use for maximum simulation speed. The kspace parameters may 
+include the style, cutoff, grid points in each direction, order, 
+Ewald parameter, MSM parallelization cut-point, MPI tasks to use, etc.
+</P>
+<P>The rationale for this fix is to provide the user with
 as-fast-as-possible simulations that include long-range electrostatics
 (kspace) while meeting the user-prescribed accuracy requirement. A
 simple heuristic could never capture the optimal combination of
 parameters for every possible run-time scenario. But by performing
 short tests of various kspace parameter sets, this fix allows
-parameters to be tailored specifically to the user&#8217;s machine, MPI
+parameters to be tailored specifically to the user's machine, MPI
 ranks, use of threading or accelerators, the simulated system, and the
 simulation details. In addition, it is possible that parameters could
 be evolved with the simulation on-the-fly, which is useful for systems
 that are dynamically evolving (e.g. changes in box size/shape or
-number of particles).</p>
-<p>When this fix is invoked, LAMMPS will perform short timed tests of
-various parameter sets to determine the optimal parameters. Tests are
+number of particles).
+</P>
+<P>When this fix is invoked, LAMMPS will perform short timed tests of 
+various parameter sets to determine the optimal parameters. Tests are 
 performed on-the-fly, with a new test initialized every N steps. N should
-be chosen large enough so that adequate CPU time lapses between tests,
+be chosen large enough so that adequate CPU time lapses between tests, 
 thereby providing statistically significant timings. But N should not be
-chosen to be so large that an unfortunate parameter set test takes an
+chosen to be so large that an unfortunate parameter set test takes an 
 inordinate amount of wall time to complete. An N of 100 for most problems
-seems reasonable. Once an optimal parameter set is found, that set is
-used for the remainder of the run.</p>
-<p>This fix uses heristics to guide it&#8217;s selection of parameter sets to test,
+seems reasonable. Once an optimal parameter set is found, that set is 
+used for the remainder of the run.
+</P>
+<P>This fix uses heristics to guide it's selection of parameter sets to test,
 but the actual timed results will be used to decide which set to use in the
-simulation.</p>
-<p>It is not necessary to discard trajectories produced using sub-optimal
+simulation.
+</P>
+<P>It is not necessary to discard trajectories produced using sub-optimal 
 parameter sets, or a mix of various parameter sets, since the user-prescribed
 accuracy will have been maintained throughout. However, some users may prefer
-to use this fix only to discover the optimal parameter set for a given setup
-that can then be used on subsequent production runs.</p>
-<p>This fix starts with kspace parameters that are set by the user with the
-<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> and <a class="reference internal" href="kspace_modify.html"><em>kspace_modify</em></a>
-commands. The prescribed accuracy will be maintained by this fix throughout
-the simulation.</p>
-<p>None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options are relevant to this
-fix.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the KSPACE package.  It is only enabled if LAMMPS was
-built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>Do not set &#8220;neigh_modify once yes&#8221; or else this fix will never be
-called.  Reneighboring is required.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a>, <a class="reference internal" href="boundary.html"><em>boundary</em></a>
-<a class="reference internal" href="kspace_modify.html"><em>kspace_modify</em></a>, <a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/coul/long</em></a>, <a class="reference internal" href="pair_charmm.html"><em>pair_style lj/charmm/coul/long</em></a>, <a class="reference internal" href="pair_lj_long.html"><em>pair_style lj/long</em></a>, <a class="reference internal" href="pair_lj_long.html"><em>pair_style lj/long/coul/long</em></a>,
-<a class="reference internal" href="pair_buck.html"><em>pair_style buck/coul/long</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<hr class="docutils" />
-</div>
-</div>
+to use this fix only to discover the optimal parameter set for a given setup 
+that can then be used on subsequent production runs.
+</P>
+<P>This fix starts with kspace parameters that are set by the user with the
+<A HREF = "kspace_style.html">kspace_style</A> and <A HREF = "kspace_modify.html">kspace_modify</A> 
+commands. The prescribed accuracy will be maintained by this fix throughout 
+the simulation.
+</P>
+<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
+fix.
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the KSPACE package.  It is only enabled if LAMMPS was
+built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>Do not set "neigh_modify once yes" or else this fix will never be
+called.  Reneighboring is required.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "kspace_style.html">kspace_style</A>, <A HREF = "boundary.html">boundary</A>
+<A HREF = "kspace_modify.html">kspace_modify</A>, <A HREF = "pair_lj.html">pair_style
+lj/cut/coul/long</A>, <A HREF = "pair_charmm.html">pair_style
+lj/charmm/coul/long</A>, <A HREF = "pair_lj_long.html">pair_style
+lj/long</A>, <A HREF = "pair_lj_long.html">pair_style
+lj/long/coul/long</A>,
+<A HREF = "pair_buck.html">pair_style buck/coul/long</A>
+</P>
+<P><B>Default:</B>
+</P>
+<HR>
 
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-            
-  <div class="section" id="fix-vector-command">
-<span id="index-0"></span><h1>fix vector command<a class="headerlink" href="#fix-vector-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID vector Nevery value1 value2 ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>ave/time = style name of this fix command</li>
-<li>Nevery = use input values every this many timesteps</li>
-<li>one or more input values can be listed</li>
-<li>value = c_ID, c_ID[N], f_ID, f_ID[N], v_name</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>c_ID = global scalar calculated by a compute with ID
+
+
+<HR>
+
+<H3>fix vector command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID vector Nevery value1 value2 ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>ave/time = style name of this fix command 
+
+<LI>Nevery = use input values every this many timesteps 
+
+<LI>one or more input values can be listed 
+
+<LI>value = c_ID, c_ID[N], f_ID, f_ID[N], v_name 
+
+<PRE>  c_ID = global scalar calculated by a compute with ID
   c_ID[I] = Ith component of global vector calculated by a compute with ID
   f_ID = global scalar calculated by a fix with ID
   f_ID[I] = Ith component of global vector calculated by a fix with ID
-  v_name = global value calculated by an equal-style variable with name
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all vector 100 c_myTemp
-fix 1 all vector 5 c_myTemp v_integral
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Use one or more global values as inputs every few timesteps, and
+  v_name = global value calculated by an equal-style variable with name 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all vector 100 c_myTemp
+fix 1 all vector 5 c_myTemp v_integral 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Use one or more global values as inputs every few timesteps, and
 simply store them.  For a single specified value, the values are
 stored as a global vector of growing length.  For multiple specified
 values, they are stored as rows in a global array, whose number of
 rows is growing.  The resulting vector or array can be used by other
-<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.</p>
-<p>One way to to use this command is to accumulate a vector that is
-time-integrated using the <a class="reference internal" href="variable.html"><em>variable trap()</em></a> function.
+<A HREF = "Section_howto.html#howto_15">output commands</A>.
+</P>
+<P>One way to to use this command is to accumulate a vector that is
+time-integrated using the <A HREF = "variable.html">variable trap()</A> function.
 For example the velocity auto-correlation function (VACF) can be
-time-integrated, to yield a diffusion coefficient, as follows:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute         2 all vacf
+time-integrated, to yield a diffusion coefficient, as follows:
+</P>
+<PRE>compute         2 all vacf
 fix             5 all vector 1 c_2[4]
 variable        diff equal dt*trap(f_5)
-thermo_style    custom step v_diff
-</pre></div>
-</div>
-<p>The group specified with this command is ignored.  However, note that
+thermo_style    custom step v_diff 
+</PRE>
+<P>The group specified with this command is ignored.  However, note that
 specified values may represent calculations performed by computes and
-fixes which store their own &#8220;group&#8221; definitions.</p>
-<p>Each listed value can be the result of a <a class="reference internal" href="compute.html"><em>compute</em></a> or
-<a class="reference internal" href="fix.html"><em>fix</em></a> or the evaluation of an equal-style
-<a class="reference internal" href="variable.html"><em>variable</em></a>.  In each case, the compute, fix, or variable
+fixes which store their own "group" definitions.
+</P>
+<P>Each listed value can be the result of a <A HREF = "compute.html">compute</A> or
+<A HREF = "fix.html">fix</A> or the evaluation of an equal-style
+<A HREF = "variable.html">variable</A>.  In each case, the compute, fix, or variable
 must produce a global quantity, not a per-atom or local quantity.
-And the global quantity must be a scalar, not a vector or array.</p>
-<p><a class="reference internal" href="compute.html"><em>Computes</em></a> that produce global quantities are those which
-do not have the word <em>atom</em> in their style name.  Only a few
-<a class="reference internal" href="fix.html"><em>fixes</em></a> produce global quantities.  See the doc pages for
+And the global quantity must be a scalar, not a vector or array.
+</P>
+<P><A HREF = "compute.html">Computes</A> that produce global quantities are those which
+do not have the word <I>atom</I> in their style name.  Only a few
+<A HREF = "fix.html">fixes</A> produce global quantities.  See the doc pages for
 individual fixes for info on which ones produce such values.
-<a class="reference internal" href="variable.html"><em>Variables</em></a> of style <em>equal</em> are the only ones that can
-be used with this fix.  Variables of style <em>atom</em> cannot be used,
-since they produce per-atom values.</p>
-<p>The <em>Nevery</em> argument specifies on what timesteps the input values
+<A HREF = "variable.html">Variables</A> of style <I>equal</I> are the only ones that can
+be used with this fix.  Variables of style <I>atom</I> cannot be used,
+since they produce per-atom values.
+</P>
+<P>The <I>Nevery</I> argument specifies on what timesteps the input values
 will be used in order to be stored.  Only timesteps that are a
-multiple of <em>Nevery</em>, including timestep 0, will contribute values.</p>
-<p>Note that if you perform multiple runs, using the &#8220;pre no&#8221; option of
-the <a class="reference internal" href="run.html"><em>run</em></a> command to avoid initialization on subsequent runs,
-then you need to use the <em>stop</em> keyword with the first <a class="reference internal" href="run.html"><em>run</em></a>
+multiple of <I>Nevery</I>, including timestep 0, will contribute values.
+</P>
+<P>Note that if you perform multiple runs, using the "pre no" option of
+the <A HREF = "run.html">run</A> command to avoid initialization on subsequent runs,
+then you need to use the <I>stop</I> keyword with the first <A HREF = "run.html">run</A>
 command with a timestep value that encompasses all the runs.  This is
 so that the vector or array stored by this fix can be allocated to a
-sufficient size.</p>
-<hr class="docutils" />
-<p>If a value begins with &#8220;<a href="#id1"><span class="problematic" id="id2">c_</span></a>&#8221;, a compute ID must follow which has been
+sufficient size.
+</P>
+<HR>
+
+<P>If a value begins with "c_", a compute ID must follow which has been
 previously defined in the input script.  If no bracketed term is
 appended, the global scalar calculated by the compute is used.  If a
 bracketed term is appended, the Ith element of the global vector
-calculated by the compute is used.</p>
-<p>Note that there is a <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> command
+calculated by the compute is used.
+</P>
+<P>Note that there is a <A HREF = "compute_reduce.html">compute reduce</A> command
 which can sum per-atom quantities into a global scalar or vector which
 can thus be accessed by fix vector.  Or it can be a compute defined
-not in your input script, but by <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a> or other fixes such as <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>
-or <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>.  See the doc pages for
+not in your input script, but by <A HREF = "thermo_style.html">thermodynamic
+output</A> or other fixes such as <A HREF = "fix_nh.html">fix nvt</A>
+or <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>.  See the doc pages for
 these commands which give the IDs of these computes.  Users can also
-write code for their own compute styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
-<p>If a value begins with &#8220;<a href="#id3"><span class="problematic" id="id4">f_</span></a>&#8221;, a fix ID must follow which has been
+write code for their own compute styles and <A HREF = "Section_modify.html">add them to
+LAMMPS</A>.
+</P>
+<P>If a value begins with "f_", a fix ID must follow which has been
 previously defined in the input script.  If no bracketed term is
 appended, the global scalar calculated by the fix is used.  If a
 bracketed term is appended, the Ith element of the global vector
-calculated by the fix is used.</p>
-<p>Note that some fixes only produce their values on certain timesteps,
-which must be compatible with <em>Nevery</em>, else an error will result.
-Users can also write code for their own fix styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
-<p>If a value begins with &#8220;<a href="#id5"><span class="problematic" id="id6">v_</span></a>&#8221;, a variable name must follow which has
+calculated by the fix is used.
+</P>
+<P>Note that some fixes only produce their values on certain timesteps,
+which must be compatible with <I>Nevery</I>, else an error will result.
+Users can also write code for their own fix styles and <A HREF = "Section_modify.html">add them to
+LAMMPS</A>.
+</P>
+<P>If a value begins with "v_", a variable name must follow which has
 been previously defined in the input script.  Only equal-style
-variables can be referenced.  See the <a class="reference internal" href="variable.html"><em>variable</em></a> command
-for details.  Note that variables of style <em>equal</em> define a formula
+variables can be referenced.  See the <A HREF = "variable.html">variable</A> command
+for details.  Note that variables of style <I>equal</I> define a formula
 which can reference individual atom properties or thermodynamic
 keywords, or they can invoke other computes, fixes, or variables when
 they are evaluated, so this is a very general means of specifying
-quantities to be stored by fix vector.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
-are relevant to this fix.</p>
-<p>This fix produces a global vector or global array which can be
-accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.
+quantities to be stored by fix vector.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix.
+</P>
+<P>This fix produces a global vector or global array which can be
+accessed by various <A HREF = "Section_howto.html#howto_15">output commands</A>.
 The values can only be accessed on timesteps that are multiples of
-<em>Nevery</em>.</p>
-<p>A vector is produced if only a single input value is specified.
+<I>Nevery</I>.
+</P>
+<P>A vector is produced if only a single input value is specified.
 An array is produced if multiple input values are specified.
 The length of the vector or the number of rows in the array grows
-by 1 every <em>Nevery</em> timesteps.</p>
-<p>If the fix prouduces a vector, then the entire vector will be either
-&#8220;intensive&#8221; or &#8220;extensive&#8221;, depending on whether the values stored in
-the vector are &#8220;intensive&#8221; or &#8220;extensive&#8221;.  If the fix produces an
+by 1 every <I>Nevery</I> timesteps.
+</P>
+<P>If the fix prouduces a vector, then the entire vector will be either
+"intensive" or "extensive", depending on whether the values stored in
+the vector are "intensive" or "extensive".  If the fix produces an
 array, then all elements in the array must be the same, either
-&#8220;intensive&#8221; or &#8220;extensive&#8221;.  If a compute or fix provides the value
+"intensive" or "extensive".  If a compute or fix provides the value
 stored, then the compute or fix determines whether the value is
 intensive or extensive; see the doc page for that compute or fix for
-further info.  Values produced by a variable are treated as intensive.</p>
-<p>This fix can allocate storage for stored values accumulated over
-multiple runs, using the <em>start</em> and <em>stop</em> keywords of the
-<a class="reference internal" href="run.html"><em>run</em></a> command.  See the <a class="reference internal" href="run.html"><em>run</em></a> command for details of
-how to do this.  If using the <a class="reference internal" href="run.html"><em>run pre no</em></a> command option,
+further info.  Values produced by a variable are treated as intensive.
+</P>
+<P>This fix can allocate storage for stored values accumulated over
+multiple runs, using the <I>start</I> and <I>stop</I> keywords of the
+<A HREF = "run.html">run</A> command.  See the <A HREF = "run.html">run</A> command for details of
+how to do this.  If using the <A HREF = "run.html">run pre no</A> command option,
 this is required to allow the fix to allocate sufficient storage for
-stored values.</p>
-<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="variable.html"><em>variable</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
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\ No newline at end of file
+stored values.
+</P>
+<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute.html">compute</A>, <A HREF = "variable.html">variable</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_viscosity.html b/doc/fix_viscosity.html
index 12a706717f..eb96df8cb7 100644
--- a/doc/fix_viscosity.html
+++ b/doc/fix_viscosity.html
@@ -1,161 +1,50 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-viscosity-command">
-<span id="index-0"></span><h1>fix viscosity command<a class="headerlink" href="#fix-viscosity-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID viscosity N vdim pdim Nbin keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>viscosity = style name of this fix command</li>
-<li>N = perform momentum exchange every N steps</li>
-<li>vdim = <em>x</em> or <em>y</em> or <em>z</em> = which momentum component to exchange</li>
-<li>pdim = <em>x</em> or <em>y</em> or <em>z</em> = direction of momentum transfer</li>
-<li>Nbin = # of layers in pdim direction (must be even number)</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>swap</em> or <em>target</em></li>
-</ul>
-<pre class="literal-block">
-<em>swap</em> value = Nswap = number of swaps to perform every N steps
-  <em>vtarget</em> value = V or INF = target velocity of swap partners (velocity units)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all viscosity 100 x z 20
-fix 1 all viscosity 50 x z 20 swap 2 vtarget 1.5
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Use the Muller-Plathe algorithm described in <a class="reference internal" href="#muller-plathe"><span>this paper</span></a> to exchange momenta between two particles in
+
+
+<HR>
+
+<H3>fix viscosity command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID viscosity N vdim pdim Nbin keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>viscosity = style name of this fix command 
+
+<LI>N = perform momentum exchange every N steps 
+
+<LI>vdim = <I>x</I> or <I>y</I> or <I>z</I> = which momentum component to exchange 
+
+<LI>pdim = <I>x</I> or <I>y</I> or <I>z</I> = direction of momentum transfer 
+
+<LI>Nbin = # of layers in pdim direction (must be even number) 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>swap</I> or <I>target</I> 
+
+<PRE>  <I>swap</I> value = Nswap = number of swaps to perform every N steps
+  <I>vtarget</I> value = V or INF = target velocity of swap partners (velocity units) 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all viscosity 100 x z 20
+fix 1 all viscosity 50 x z 20 swap 2 vtarget 1.5 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Use the Muller-Plathe algorithm described in <A HREF = "#Muller-Plathe">this
+paper</A> to exchange momenta between two particles in
 different regions of the simulation box every N steps.  This induces a
 shear velocity profile in the system.  As described below this enables
 a viscosity of the fluid to be calculated.  This algorithm is
@@ -165,175 +54,131 @@ impose a shear velocity profile on the system and measure the response
 via an off-diagonal component of the stress tensor, which is
 proportional to the momentum flux.  In the Muller-Plathe method, the
 momentum flux is imposed, and the shear velocity profile is the
-system&#8217;s response.</p>
-<p>The simulation box is divided into <em>Nbin</em> layers in the <em>pdim</em>
+system's response.
+</P>
+<P>The simulation box is divided into <I>Nbin</I> layers in the <I>pdim</I>
 direction, where the layer 1 is at the low end of that dimension and
-the layer <em>Nbin</em> is at the high end.  Every N steps, Nswap pairs of
+the layer <I>Nbin</I> is at the high end.  Every N steps, Nswap pairs of
 atoms are chosen in the following manner.  Only atoms in the fix group
 are considered.  Nswap atoms in layer 1 with positive velocity
-components in the <em>vdim</em> direction closest to the target value <em>V</em> are
-selected.  Similarly, Nswap atoms in the &#8220;middle&#8221; layer (see below) with
-negative velocity components in the <em>vdim</em> direction closest to the
-negative of the target value <em>V</em> are selected.  The two sets of Nswap
-atoms are paired up and their <em>vdim</em> momenta components are swapped
+components in the <I>vdim</I> direction closest to the target value <I>V</I> are
+selected.  Similarly, Nswap atoms in the "middle" layer (see below) with
+negative velocity components in the <I>vdim</I> direction closest to the
+negative of the target value <I>V</I> are selected.  The two sets of Nswap
+atoms are paired up and their <I>vdim</I> momenta components are swapped
 within each pair.  This resets their velocities, typically in opposite
 directions.  Over time, this induces a shear velocity profile in the
 system which can be measured using commands such as the following,
-which writes the profile to the file tmp.profile:</p>
-<div class="highlight-python"><div class="highlight"><pre>fix f1 all ave/spatial 100 10 1000 z lower 0.05 vx &amp;
-    file tmp.profile units reduced
-</pre></div>
-</div>
-<p>Note that by default, Nswap = 1 and vtarget = INF, though this can be
-changed by the optional <em>swap</em> and <em>vtarget</em> keywords.  When vtarget =
+which writes the profile to the file tmp.profile:
+</P>
+<PRE>fix f1 all ave/spatial 100 10 1000 z lower 0.05 vx &
+    file tmp.profile units reduced 
+</PRE>
+<P>Note that by default, Nswap = 1 and vtarget = INF, though this can be
+changed by the optional <I>swap</I> and <I>vtarget</I> keywords.  When vtarget =
 INF, one or more atoms with the most positive and negative velocity
 components are selected.  Setting these parameters appropriately, in
 conjunction with the swap rate N, allows the momentum flux rate to be
 adjusted across a wide range of values, and the momenta to be
-exchanged in large chunks or more smoothly.</p>
-<p>The &#8220;middle&#8221; layer for momenta swapping is defined as the <em>Nbin</em>/2 + 1
-layer.  Thus if <em>Nbin</em> = 20, the two swapping layers are 1 and 11.
+exchanged in large chunks or more smoothly.
+</P>
+<P>The "middle" layer for momenta swapping is defined as the <I>Nbin</I>/2 + 1
+layer.  Thus if <I>Nbin</I> = 20, the two swapping layers are 1 and 11.
 This should lead to a symmetric velocity profile since the two layers
 are separated by the same distance in both directions in a periodic
-sense.  This is why <em>Nbin</em> is restricted to being an even number.</p>
-<p>As described below, the total momentum transferred by these velocity
+sense.  This is why <I>Nbin</I> is restricted to being an even number.
+</P>
+<P>As described below, the total momentum transferred by these velocity
 swaps is computed by the fix and can be output.  Dividing this
 quantity by time and the cross-sectional area of the simulation box
 yields a momentum flux.  The ratio of momentum flux to the slope of
 the shear velocity profile is proportional to the viscosity of the
-fluid, in appropriate units.  See the <a class="reference internal" href="#muller-plathe"><span>Muller-Plathe paper</span></a> for details.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If your system is periodic in the direction of the
+fluid, in appropriate units.  See the <A HREF = "#Muller-Plathe">Muller-Plathe
+paper</A> for details.
+</P>
+<P>IMPORTANT NOTE: If your system is periodic in the direction of the
 momentum flux, then the flux is going in 2 directions.  This means the
 effective momentum flux in one direction is reduced by a factor of 2.
 You will see this in the equations for viscosity in the Muller-Plathe
 paper.  LAMMPS is simply tallying momentum which does not account for
 whether or not your system is periodic; you must use the value
-appropriately to yield a viscosity for your system.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">After equilibration, if the velocity profile you
+appropriately to yield a viscosity for your system.
+</P>
+<P>IMPORTANT NOTE: After equilibration, if the velocity profile you
 observe is not linear, then you are likely swapping momentum too
 frequently and are not in a regime of linear response.  In this case
 you cannot accurately infer a viscosity and should try increasing
-the Nevery parameter.</p>
-</div>
-<p>An alternative method for calculating a viscosity is to run a NEMD
-simulation, as described in <a class="reference internal" href="Section_howto.html#howto-13"><span>Section_howto 13</span></a> of the manual.  NEMD simulations
-deform the simmulation box via the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a>
-command.  Thus they cannot be run on a charged system using a <a class="reference internal" href="kspace_style.html"><em>PPPM solver</em></a> since PPPM does not currently support
+the Nevery parameter.
+</P>
+<P>An alternative method for calculating a viscosity is to run a NEMD
+simulation, as described in <A HREF = "Section_howto.html#howto_13">Section_howto
+13</A> of the manual.  NEMD simulations
+deform the simmulation box via the <A HREF = "fix_deform.html">fix deform</A>
+command.  Thus they cannot be run on a charged system using a <A HREF = "kspace_style.html">PPPM
+solver</A> since PPPM does not currently support
 non-orthogonal boxes.  Using fix viscosity keeps the box orthogonal;
-thus it does not suffer from this limitation.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
-are relevant to this fix.</p>
-<p>This fix computes a global scalar which can be accessed by various
-<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
+thus it does not suffer from this limitation.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix.
+</P>
+<P>This fix computes a global scalar which can be accessed by various
+<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
 cummulative momentum transferred between the bottom and middle of the
-simulation box (in the <em>pdim</em> direction) is stored as a scalar
+simulation box (in the <I>pdim</I> direction) is stored as a scalar
 quantity by this fix.  This quantity is zeroed when the fix is defined
 and accumlates thereafter, once every N steps.  The units of the
 quantity are momentum = mass*velocity.  The scalar value calculated by
-this fix is &#8220;intensive&#8221;.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the MISC package.  It is only enabled if LAMMPS
-was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>Swaps conserve both momentum and kinetic energy, even if the masses of
+this fix is "intensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the MISC package.  It is only enabled if LAMMPS
+was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>Swaps conserve both momentum and kinetic energy, even if the masses of
 the swapped atoms are not equal.  Thus you should not need to
 thermostat the system.  If you do use a thermostat, you may want to
-apply it only to the non-swapped dimensions (other than <em>vdim</em>).</p>
-<p>LAMMPS does not check, but you should not use this fix to swap
-velocities of atoms that are in constrained molecules, e.g. via <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> or <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This is because
+apply it only to the non-swapped dimensions (other than <I>vdim</I>).
+</P>
+<P>LAMMPS does not check, but you should not use this fix to swap
+velocities of atoms that are in constrained molecules, e.g. via <A HREF = "fix_shake.html">fix
+shake</A> or <A HREF = "fix_rigid.html">fix rigid</A>.  This is because
 application of the constraints will alter the amount of transferred
 momentum.  You should, however, be able to use flexible molecules.
-See the <a class="reference internal" href="#maginn"><span>Maginn paper</span></a> for an example of using this algorithm
-in a computation of alcohol molecule properties.</p>
-<p>When running a simulation with large, massive particles or molecules
+See the <A HREF = "#Maginn">Maginn paper</A> for an example of using this algorithm
+in a computation of alcohol molecule properties.
+</P>
+<P>When running a simulation with large, massive particles or molecules
 in a background solvent, you may want to only exchange momenta bewteen
-solvent particles.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>, <a class="reference internal" href="fix_thermal_conductivity.html"><em>fix thermal/conductivity</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are swap = 1 and vtarget = INF.</p>
-<hr class="docutils" />
-<p id="muller-plathe"><strong>(Muller-Plathe)</strong> Muller-Plathe, Phys Rev E, 59, 4894-4898 (1999).</p>
-<p id="maginn"><strong>(Maginn)</strong> Kelkar, Rafferty, Maginn, Siepmann, Fluid Phase Equilibria,
-260, 218-231 (2007).</p>
-</div>
-</div>
+solvent particles.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_ave_spatial.html">fix ave/spatial</A>, <A HREF = "fix_thermal_conductivity.html">fix
+thermal/conductivity</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are swap = 1 and vtarget = INF.
+</P>
+<HR>
 
+<A NAME = "Muller-Plathe"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Muller-Plathe)</B> Muller-Plathe, Phys Rev E, 59, 4894-4898 (1999).
+</P>
+<A NAME = "Maginn"></A>
 
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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\ No newline at end of file
+<P><B>(Maginn)</B> Kelkar, Rafferty, Maginn, Siepmann, Fluid Phase Equilibria,
+260, 218-231 (2007).
+</P>
+</HTML>
diff --git a/doc/fix_viscous.html b/doc/fix_viscous.html
index 55bae73d16..9d890a071a 100644
--- a/doc/fix_viscous.html
+++ b/doc/fix_viscous.html
@@ -1,162 +1,45 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="fix-viscous-command">
-<span id="index-0"></span><h1>fix viscous command<a class="headerlink" href="#fix-viscous-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-viscous-cuda-command">
-<h1>fix viscous/cuda command<a class="headerlink" href="#fix-viscous-cuda-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID viscous gamma keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>viscous = style name of this fix command</li>
-<li>gamma = damping coefficient (force/velocity units)</li>
-<li>zero or more keyword/value pairs may be appended</li>
-</ul>
-<pre class="literal-block">
-keyword = <em>scale</em>
-  <em>scale</em> values = type ratio
+
+
+<HR>
+
+<H3>fix viscous command 
+</H3>
+<H3>fix viscous/cuda command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID viscous gamma keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>viscous = style name of this fix command 
+
+<LI>gamma = damping coefficient (force/velocity units) 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<PRE>keyword = <I>scale</I>
+  <I>scale</I> values = type ratio
     type = atom type (1-N)
-    ratio = factor to scale the damping coefficient by
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 flow viscous 0.1
-fix 1 damp viscous 0.5 scale 3 2.5
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Add a viscous damping force to atoms in the group that is proportional
+    ratio = factor to scale the damping coefficient by 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 flow viscous 0.1
+fix 1 damp viscous 0.5 scale 3 2.5 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Add a viscous damping force to atoms in the group that is proportional
 to the velocity of the atom.  The added force can be thought of as a
 frictional interaction with implicit solvent, i.e. the no-slip Stokes
 drag on a spherical particle.  In granular simulations this can be
@@ -164,139 +47,88 @@ useful for draining the kinetic energy from the system in a controlled
 fashion.  If used without additional thermostatting (to add kinetic
 energy to the system), it has the effect of slowly (or rapidly)
 freezing the system; hence it can also be used as a simple energy
-minimization technique.</p>
-<p>The damping force F is given by F = - gamma * velocity.  The larger
+minimization technique.
+</P>
+<P>The damping force F is given by F = - gamma * velocity.  The larger
 the coefficient, the faster the kinetic energy is reduced.  If the
-optional keyword <em>scale</em> is used, gamma can scaled up or down by the
+optional keyword <I>scale</I> is used, gamma can scaled up or down by the
 specified factor for atoms of that type.  It can be used multiple
-times to adjust gamma for several atom types.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">You should specify gamma in force/velocity units.
+times to adjust gamma for several atom types.
+</P>
+<P>IMPORTANT NOTE: You should specify gamma in force/velocity units.
 This is not the same as mass/time units, at least for some of the
-LAMMPS <a class="reference internal" href="units.html"><em>units</em></a> options like &#8220;real&#8221; or &#8220;metal&#8221; that are not
-self-consistent.</p>
-</div>
-<p>In a Brownian dynamics context, gamma = Kb T / D, where Kb =
-Boltzmann&#8217;s constant, T = temperature, and D = particle diffusion
+LAMMPS <A HREF = "units.html">units</A> options like "real" or "metal" that are not
+self-consistent.
+</P>
+<P>In a Brownian dynamics context, gamma = Kb T / D, where Kb =
+Boltzmann's constant, T = temperature, and D = particle diffusion
 coefficient.  D can be written as Kb T / (3 pi eta d), where eta =
 dynamic viscosity of the frictional fluid and d = diameter of
 particle.  This means gamma = 3 pi eta d, and thus is proportional to
-the viscosity of the fluid and the particle diameter.</p>
-<p>In the current implementation, rather than have the user specify a
+the viscosity of the fluid and the particle diameter.
+</P>
+<P>In the current implementation, rather than have the user specify a
 viscosity, gamma is specified directly in force/velocity units.  If
 needed, gamma can be adjusted for atoms of different sizes
-(i.e. sigma) by using the <em>scale</em> keyword.</p>
-<p>Note that Brownian dynamics models also typically include a randomized
-force term to thermostat the system at a chosen temperature.  The <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> command does this.  It has the same
+(i.e. sigma) by using the <I>scale</I> keyword.
+</P>
+<P>Note that Brownian dynamics models also typically include a randomized
+force term to thermostat the system at a chosen temperature.  The <A HREF = "fix_langevin.html">fix
+langevin</A> command does this.  It has the same
 viscous damping term as fix viscous and adds a random force to each
 atom.  The random force term is proportional to the sqrt of the chosen
 thermostatting temperature.  Thus if you use fix langevin with a
 target T = 0, its random force term is zero, and you are essentially
 performing the same operation as fix viscous.  Also note that the
-gamma of fix viscous is related to the damping parameter of <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>, however the former is specified in units
+gamma of fix viscous is related to the damping parameter of <A HREF = "fix_langevin.html">fix
+langevin</A>, however the former is specified in units
 of force/velocity and the latter in units of time, so that it can more
-easily be used as a thermostat.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em> suffix are functionally the same as the
+easily be used as a thermostat.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I> suffix are functionally the same as the
 corresponding style without the suffix.  They have been optimized to
 run faster, depending on your available hardware, as discussed in
-<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.  The
+<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.  The
 accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.</p>
-<p>These accelerated styles are part of the USER-CUDA package.  They are
-only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+results, except for round-off and precision issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA package.  They are
+only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
-<p>The forces due to this fix are imposed during an energy minimization,
-invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.  This fix should only
+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+</P>
+<P>The forces due to this fix are imposed during an energy minimization,
+invoked by the <A HREF = "minimize.html">minimize</A> command.  This fix should only
 be used with damped dynamics minimizers that allow for
-non-conservative forces.  See the <a class="reference internal" href="min_style.html"><em>min_style</em></a> command
-for details.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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\ No newline at end of file
+non-conservative forces.  See the <A HREF = "min_style.html">min_style</A> command
+for details.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_langevin.html">fix langevin</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_wall.html b/doc/fix_wall.html
index 153b9590b7..891863492f 100644
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+++ b/doc/fix_wall.html
@@ -1,313 +1,213 @@
+<HTML>
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-            
-  <div class="section" id="fix-wall-lj93-command">
-<span id="index-0"></span><h1>fix wall/lj93 command<a class="headerlink" href="#fix-wall-lj93-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-wall-lj126-command">
-<h1>fix wall/lj126 command<a class="headerlink" href="#fix-wall-lj126-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-wall-lj1043-command">
-<h1>fix wall/lj1043 command<a class="headerlink" href="#fix-wall-lj1043-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-wall-colloid-command">
-<h1>fix wall/colloid command<a class="headerlink" href="#fix-wall-colloid-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="fix-wall-harmonic-command">
-<h1>fix wall/harmonic command<a class="headerlink" href="#fix-wall-harmonic-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID style face args ... keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>style = <em>wall/lj93</em> or <em>wall/lj126</em> or <em>wall/lj1043</em> or <em>wall/colloid</em> or <em>wall/harmonic</em></li>
-<li>one or more face/arg pairs may be appended</li>
-<li>face = <em>xlo</em> or <em>xhi</em> or <em>ylo</em> or <em>yhi</em> or <em>zlo</em> or <em>zhi</em></li>
-</ul>
-<pre class="literal-block">
-args = coord epsilon sigma cutoff
+
+
+<HR>
+
+<H3>fix wall/lj93 command 
+</H3>
+<H3>fix wall/lj126 command 
+</H3>
+<H3>fix wall/lj1043 command 
+</H3>
+<H3>fix wall/colloid command 
+</H3>
+<H3>fix wall/harmonic command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID style face args ... keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>style = <I>wall/lj93</I> or <I>wall/lj126</I> or <I>wall/lj1043</I> or <I>wall/colloid</I> or <I>wall/harmonic</I> 
+
+<LI>one or more face/arg pairs may be appended 
+
+<LI>face = <I>xlo</I> or <I>xhi</I> or <I>ylo</I> or <I>yhi</I> or <I>zlo</I> or <I>zhi</I> 
+
+<PRE>  args = coord epsilon sigma cutoff
     coord = position of wall = EDGE or constant or variable
       EDGE = current lo or hi edge of simulation box
       constant = number like 0.0 or -30.0 (distance units)
-      variable = <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> like v_x or v_wiggle
+      variable = <A HREF = "variable.html">equal-style variable</A> like v_x or v_wiggle
     epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units)
       epsilon can be a variable (see below)
     sigma = size factor for wall-particle interaction (distance units)
       sigma can be a variable (see below)
-    cutoff = distance from wall at which wall-particle interaction is cut off (distance units)
-</pre>
-<ul class="simple">
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>units</em> or <em>fld</em></li>
-</ul>
-<pre class="literal-block">
-<em>units</em> value = <em>lattice</em> or <em>box</em>
-    <em>lattice</em> = the wall position is defined in lattice units
-    <em>box</em> = the wall position is defined in simulation box units
-  <em>fld</em> value = <em>yes</em> or <em>no</em>
-    <em>yes</em> = invoke the wall constraint to be compatible with implicit FLD
-    <em>no</em> = invoke the wall constraint in the normal way
-  <em>pbc</em> value = <em>yes</em> or <em>no</em>
-    <em>yes</em> = allow periodic boundary in a wall dimension
-    <em>no</em> = require non-perioidic boundaries in any wall dimension
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix wallhi all wall/lj93 xlo -1.0 1.0 1.0 2.5 units box
+    cutoff = distance from wall at which wall-particle interaction is cut off (distance units) 
+</PRE>
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>units</I> or <I>fld</I> 
+
+<PRE>  <I>units</I> value = <I>lattice</I> or <I>box</I>
+    <I>lattice</I> = the wall position is defined in lattice units
+    <I>box</I> = the wall position is defined in simulation box units
+  <I>fld</I> value = <I>yes</I> or <I>no</I>
+    <I>yes</I> = invoke the wall constraint to be compatible with implicit FLD
+    <I>no</I> = invoke the wall constraint in the normal way
+  <I>pbc</I> value = <I>yes</I> or <I>no</I>
+    <I>yes</I> = allow periodic boundary in a wall dimension
+    <I>no</I> = require non-perioidic boundaries in any wall dimension 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix wallhi all wall/lj93 xlo -1.0 1.0 1.0 2.5 units box
 fix wallhi all wall/lj93 xhi EDGE 1.0 1.0 2.5
 fix wallhi all wall/lj126 v_wiggle 23.2 1.0 1.0 2.5
-fix zwalls all wall/colloid zlo 0.0 1.0 1.0 0.858 zhi 40.0 1.0 1.0 0.858
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Bound the simulation domain on one or more of its faces with a flat
+fix zwalls all wall/colloid zlo 0.0 1.0 1.0 0.858 zhi 40.0 1.0 1.0 0.858 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Bound the simulation domain on one or more of its faces with a flat
 wall that interacts with the atoms in the group by generating a force
 on the atom in a direction perpendicular to the wall.  The energy of
-wall-particle interactions depends on the style.</p>
-<p>For style <em>wall/lj93</em>, the energy E is given by the 9/3 potential:</p>
-<img alt="_images/fix_wall_lj93.jpg" class="align-center" src="_images/fix_wall_lj93.jpg" />
-<p>For style <em>wall/lj126</em>, the energy E is given by the 12/6 potential:</p>
-<img alt="_images/pair_lj.jpg" class="align-center" src="_images/pair_lj.jpg" />
-<p>For style <em>wall/lj1043</em>, the energy E is given by the 10/4/3 potential:</p>
-<img alt="_images/fix_wall_lj1043.jpg" class="align-center" src="_images/fix_wall_lj1043.jpg" />
-<p>For style <em>wall/colloid</em>, the energy E is given by an integrated form
-of the <a class="reference internal" href="pair_colloid.html"><em>pair_style colloid</em></a> potential:</p>
-<img alt="_images/fix_wall_colloid.jpg" class="align-center" src="_images/fix_wall_colloid.jpg" />
-<p>For style <em>wall/harmonic</em>, the energy E is given by a harmonic spring
-potential:</p>
-<img alt="_images/fix_wall_harmonic.jpg" class="align-center" src="_images/fix_wall_harmonic.jpg" />
-<p>In all cases, <em>r</em> is the distance from the particle to the wall at
-position <em>coord</em>, and Rc is the <em>cutoff</em> distance at which the
+wall-particle interactions depends on the style.
+</P>
+<P>For style <I>wall/lj93</I>, the energy E is given by the 9/3 potential:
+</P>
+<CENTER><IMG SRC = "Eqs/fix_wall_lj93.jpg">
+</CENTER>
+<P>For style <I>wall/lj126</I>, the energy E is given by the 12/6 potential:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_lj.jpg">
+</CENTER>
+<P>For style <I>wall/lj1043</I>, the energy E is given by the 10/4/3 potential:
+</P>
+<CENTER><IMG SRC = "Eqs/fix_wall_lj1043.jpg">
+</CENTER>
+<P>For style <I>wall/colloid</I>, the energy E is given by an integrated form
+of the <A HREF = "pair_colloid.html">pair_style colloid</A> potential:
+</P>
+<CENTER><IMG SRC = "Eqs/fix_wall_colloid.jpg">
+</CENTER>
+<P>For style <I>wall/harmonic</I>, the energy E is given by a harmonic spring
+potential:
+</P>
+<CENTER><IMG SRC = "Eqs/fix_wall_harmonic.jpg">
+</CENTER>
+<P>In all cases, <I>r</I> is the distance from the particle to the wall at
+position <I>coord</I>, and Rc is the <I>cutoff</I> distance at which the
 particle and wall no longer interact.  The energy of the wall
 potential is shifted so that the wall-particle interaction energy is
-0.0 at the cutoff distance.</p>
-<p>Up to 6 walls or faces can be specified in a single command: <em>xlo</em>,
-<em>xhi</em>, <em>ylo</em>, <em>yhi</em>, <em>zlo</em>, <em>zhi</em>.  A <em>lo</em> face interacts with
+0.0 at the cutoff distance.
+</P>
+<P>Up to 6 walls or faces can be specified in a single command: <I>xlo</I>,
+<I>xhi</I>, <I>ylo</I>, <I>yhi</I>, <I>zlo</I>, <I>zhi</I>.  A <I>lo</I> face interacts with
 particles near the lower side of the simulation box in that dimension.
-A <em>hi</em> face interacts with particles near the upper side of the
-simulation box in that dimension.</p>
-<p>The position of each wall can be specified in one of 3 ways: as the
+A <I>hi</I> face interacts with particles near the upper side of the
+simulation box in that dimension.
+</P>
+<P>The position of each wall can be specified in one of 3 ways: as the
 EDGE of the simulation box, as a constant value, or as a variable.  If
 EDGE is used, then the corresponding boundary of the current
 simulation box is used.  If a numeric constant is specified then the
 wall is placed at that position in the appropriate dimension (x, y, or
 z).  In both the EDGE and constant cases, the wall will never move.
 If the wall position is a variable, it should be specified as v_name,
-where name is an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> name.  In this
+where name is an <A HREF = "variable.html">equal-style variable</A> name.  In this
 case the variable is evaluated each timestep and the result becomes
 the current position of the reflecting wall.  Equal-style variables
 can specify formulas with various mathematical functions, and include
-<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command keywords for the simulation
+<A HREF = "thermo_style.html">thermo_style</A> command keywords for the simulation
 box parameters and timestep and elapsed time.  Thus it is easy to
-specify a time-dependent wall position.  See examples below.</p>
-<p>For the <em>wall/lj93</em> and <em>wall/lj126</em> and <em>wall/lj1043</em> styles,
-<em>epsilon</em> and <em>sigma</em> are the usual Lennard-Jones parameters, which
+specify a time-dependent wall position.  See examples below.
+</P>
+<P>For the <I>wall/lj93</I> and <I>wall/lj126</I> and <I>wall/lj1043</I> styles,
+<I>epsilon</I> and <I>sigma</I> are the usual Lennard-Jones parameters, which
 determine the strength and size of the particle as it interacts with
-the wall.  Epsilon has energy units.  Note that this <em>epsilon</em> and
-<em>sigma</em> may be different than any <em>epsilon</em> or <em>sigma</em> values defined
-for a pair style that computes particle-particle interactions.</p>
-<p>The <em>wall/lj93</em> interaction is derived by integrating over a 3d
-half-lattice of Lennard-Jones 12/6 particles.  The <em>wall/lj126</em>
+the wall.  Epsilon has energy units.  Note that this <I>epsilon</I> and
+<I>sigma</I> may be different than any <I>epsilon</I> or <I>sigma</I> values defined
+for a pair style that computes particle-particle interactions.
+</P>
+<P>The <I>wall/lj93</I> interaction is derived by integrating over a 3d
+half-lattice of Lennard-Jones 12/6 particles.  The <I>wall/lj126</I>
 interaction is effectively a harder, more repulsive wall interaction.
-The <em>wall/lj1043</em> interaction is yet a different form of wall
-interaction, described in Magda et al in <a class="reference internal" href="#magda"><span>(Magda)</span></a>.</p>
-<p>For the <em>wall/colloid</em> style, <em>R</em> is the radius of the colloid
-particle, <em>D</em> is the distance from the surface of the colloid particle
-to the wall (r-R), and <em>sigma</em> is the size of a constituent LJ
+The <I>wall/lj1043</I> interaction is yet a different form of wall
+interaction, described in Magda et al in <A HREF = "#Magda">(Magda)</A>.
+</P>
+<P>For the <I>wall/colloid</I> style, <I>R</I> is the radius of the colloid
+particle, <I>D</I> is the distance from the surface of the colloid particle
+to the wall (r-R), and <I>sigma</I> is the size of a constituent LJ
 particle inside the colloid particle and wall.  Note that the cutoff
 distance Rc in this case is the distance from the colloid particle
-center to the wall.  The prefactor <em>epsilon</em> can be thought of as an
+center to the wall.  The prefactor <I>epsilon</I> can be thought of as an
 effective Hamaker constant with energy units for the strength of the
-colloid-wall interaction.  More specifically, the <em>epsilon</em> pre-factor
+colloid-wall interaction.  More specifically, the <I>epsilon</I> pre-factor
 = 4 * pi^2 * rho_wall * rho_colloid * epsilon * sigma^6, where epsilon
 and sigma are the LJ parameters for the constituent LJ
 particles. Rho_wall and rho_colloid are the number density of the
 constituent particles, in the wall and colloid respectively, in units
-of 1/volume.</p>
-<p>The <em>wall/colloid</em> interaction is derived by integrating over
-constituent LJ particles of size <em>sigma</em> within the colloid particle
-and a 3d half-lattice of Lennard-Jones 12/6 particles of size <em>sigma</em>
+of 1/volume.
+</P>
+<P>The <I>wall/colloid</I> interaction is derived by integrating over
+constituent LJ particles of size <I>sigma</I> within the colloid particle
+and a 3d half-lattice of Lennard-Jones 12/6 particles of size <I>sigma</I>
 in the wall.  As mentioned in the preceeding paragraph, the density of
 particles in the wall and colloid can be different, as specified by
-the <em>epsilon</em> pre-factor.</p>
-<p>For the <em>wall/harmonic</em> style, <em>epsilon</em> is effectively the spring
+the <I>epsilon</I> pre-factor.
+</P>
+<P>For the <I>wall/harmonic</I> style, <I>epsilon</I> is effectively the spring
 constant K, and has units (energy/distance^2).  The input parameter
-<em>sigma</em> is ignored.  The minimum energy position of the harmonic
-spring is at the <em>cutoff</em>.  This is a repulsive-only spring since the
-interaction is truncated at the <em>cutoff</em></p>
-<p>For any wall, the <em>epsilon</em> and/or <em>sigma</em> parameter can be specified
-as an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a>, in which case it should be
+<I>sigma</I> is ignored.  The minimum energy position of the harmonic
+spring is at the <I>cutoff</I>.  This is a repulsive-only spring since the
+interaction is truncated at the <I>cutoff</I>
+</P>
+<P>For any wall, the <I>epsilon</I> and/or <I>sigma</I> parameter can be specified
+as an <A HREF = "variable.html">equal-style variable</A>, in which case it should be
 specified as v_name, where name is the variable name.  As with a
 variable wall position, the variable is evaluated each timestep and
 the result becomes the current epsilon or sigma of the wall.
 Equal-style variables can specify formulas with various mathematical
-functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
+functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
 keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent wall interaction.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">For all of the styles, you must insure that r is
-always &gt; 0 for all particles in the group, or LAMMPS will generate an
+time.  Thus it is easy to specify a time-dependent wall interaction.
+</P>
+<P>IMPORTANT NOTE: For all of the styles, you must insure that r is
+always > 0 for all particles in the group, or LAMMPS will generate an
 error.  This means you cannot start your simulation with particles at
-the wall position <em>coord</em> (r = 0) or with particles on the wrong side
-of the wall (r &lt; 0).  For the <em>wall/lj93</em> and <em>wall/lj126</em> styles, the
+the wall position <I>coord</I> (r = 0) or with particles on the wrong side
+of the wall (r < 0).  For the <I>wall/lj93</I> and <I>wall/lj126</I> styles, the
 energy of the wall/particle interaction (and hence the force on the
-particle) blows up as r -&gt; 0.  The <em>wall/colloid</em> style is even more
-restrictive, since the energy blows up as D = r-R -&gt; 0.  This means
+particle) blows up as r -> 0.  The <I>wall/colloid</I> style is even more
+restrictive, since the energy blows up as D = r-R -> 0.  This means
 the finite-size particles of radius R must be a distance larger than R
-from the wall position <em>coord</em>.  The <em>harmonic</em> style is a softer
-potential and does not blow up as r -&gt; 0, but you must use a large
-enough <em>epsilon</em> that particles always reamin on the correct side of
-the wall (r &gt; 0).</p>
-</div>
-<p>The <em>units</em> keyword determines the meaning of the distance units used
+from the wall position <I>coord</I>.  The <I>harmonic</I> style is a softer
+potential and does not blow up as r -> 0, but you must use a large
+enough <I>epsilon</I> that particles always reamin on the correct side of
+the wall (r > 0).
+</P>
+<P>The <I>units</I> keyword determines the meaning of the distance units used
 to define a wall position, but only when a numeric constant or
 variable is used.  It is not relevant when EDGE is used to specify a
 face position.  In the variable case, the variable is assumed to
-produce a value compatible with the <em>units</em> setting you specify.</p>
-<p>A <em>box</em> value selects standard distance units as defined by the
-<a class="reference internal" href="units.html"><em>units</em></a> command, e.g. Angstroms for units = real or metal.
-A <em>lattice</em> value means the distance units are in lattice spacings.
-The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have been previously used to
-define the lattice spacings.</p>
-<p>The <em>fld</em> keyword can be used with a <em>yes</em> setting to invoke the wall
+produce a value compatible with the <I>units</I> setting you specify.
+</P>
+<P>A <I>box</I> value selects standard distance units as defined by the
+<A HREF = "units.html">units</A> command, e.g. Angstroms for units = real or metal.
+A <I>lattice</I> value means the distance units are in lattice spacings.
+The <A HREF = "lattice.html">lattice</A> command must have been previously used to
+define the lattice spacings.
+</P>
+<P>The <I>fld</I> keyword can be used with a <I>yes</I> setting to invoke the wall
 constraint before pairwise interactions are computed.  This allows an
-implicit FLD model using <a class="reference internal" href="pair_lubricateU.html"><em>pair_style lubricateU</em></a>
+implicit FLD model using <A HREF = "pair_lubricateU.html">pair_style lubricateU</A>
 to include the wall force in its calculations.  If the setting is
-<em>no</em>, wall forces are imposed after pairwise interactions, in the
-usual manner.</p>
-<p>The <em>pbc</em> keyword can be used with a <em>yes</em> setting to allow walls to
+<I>no</I>, wall forces are imposed after pairwise interactions, in the
+usual manner.
+</P>
+<P>The <I>pbc</I> keyword can be used with a <I>yes</I> setting to allow walls to
 be specified in a periodic dimension.  See the
-<a class="reference internal" href="boundary.html"><em>boundary</em></a> command for options on simulation box
-boundaries.  The default for <em>pbc</em> is <em>no</em>, which means the system
+<A HREF = "boundary.html">boundary</A> command for options on simulation box
+boundaries.  The default for <I>pbc</I> is <I>no</I>, which means the system
 must be non-periodic when using a wall.  But you may wish to use a
 periodic box.  E.g. to allow some particles to interact with the wall
 via the fix group-ID, and others to pass through it and wrap around a
@@ -315,154 +215,96 @@ periodic box.  In this case you should insure that the wall if
 sufficiently far enough away from the box boundary.  If you do not,
 then particles may interact with both the wall and with periodic
 images on the other side of the box, which is probably not what you
-want.</p>
-<hr class="docutils" />
-<p>Here are examples of variable definitions that move the wall position
+want.
+</P>
+<HR>
+
+<P>Here are examples of variable definitions that move the wall position
 in a time-dependent fashion using equal-style
-<a class="reference internal" href="variable.html"><em>variables</em></a>.  The wall interaction parameters (epsilon,
-sigma) could be varied with additional variable definitions.</p>
-<div class="highlight-python"><div class="highlight"><pre>variable ramp equal ramp(0,10)
-fix 1 all wall xlo v_ramp 1.0 1.0 2.5
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>variable linear equal vdisplace(0,20)
-fix 1 all wall xlo v_linear 1.0 1.0 2.5
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>variable wiggle equal swiggle(0.0,5.0,3.0)
-fix 1 all wall xlo v_wiggle 1.0 1.0 2.5
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>variable wiggle equal cwiggle(0.0,5.0,3.0)
-fix 1 all wall xlo v_wiggle 1.0 1.0 2.5
-</pre></div>
-</div>
-<p>The ramp(lo,hi) function adjusts the wall position linearly from lo to
+<A HREF = "variable.html">variables</A>.  The wall interaction parameters (epsilon,
+sigma) could be varied with additional variable definitions.
+</P>
+<PRE>variable ramp equal ramp(0,10)
+fix 1 all wall xlo v_ramp 1.0 1.0 2.5 
+</PRE>
+<PRE>variable linear equal vdisplace(0,20)
+fix 1 all wall xlo v_linear 1.0 1.0 2.5 
+</PRE>
+<PRE>variable wiggle equal swiggle(0.0,5.0,3.0)
+fix 1 all wall xlo v_wiggle 1.0 1.0 2.5 
+</PRE>
+<PRE>variable wiggle equal cwiggle(0.0,5.0,3.0)
+fix 1 all wall xlo v_wiggle 1.0 1.0 2.5 
+</PRE>
+<P>The ramp(lo,hi) function adjusts the wall position linearly from lo to
 hi over the course of a run.  The vdisplace(c0,velocity) function does
 something similar using the equation position = c0 + velocity*delta,
-where delta is the elapsed time.</p>
-<p>The swiggle(c0,A,period) function causes the wall position to
+where delta is the elapsed time.
+</P>
+<P>The swiggle(c0,A,period) function causes the wall position to
 oscillate sinusoidally according to this equation, where omega = 2 PI
-/ period:</p>
-<div class="highlight-python"><div class="highlight"><pre>position = c0 + A sin(omega*delta)
-</pre></div>
-</div>
-<p>The cwiggle(c0,A,period) function causes the wall position to
+/ period:
+</P>
+<PRE>position = c0 + A sin(omega*delta) 
+</PRE>
+<P>The cwiggle(c0,A,period) function causes the wall position to
 oscillate sinusoidally according to this equation, which will have an
 initial wall velocity of 0.0, and thus may impose a gentler
-perturbation on the particles:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">position</span> <span class="o">=</span> <span class="n">c0</span> <span class="o">+</span> <span class="n">A</span> <span class="p">(</span><span class="mi">1</span> <span class="o">-</span> <span class="n">cos</span><span class="p">(</span><span class="n">omega</span><span class="o">*</span><span class="n">delta</span><span class="p">))</span>
-</pre></div>
-</div>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
+perturbation on the particles:
+</P>
+<PRE>position = c0 + A (1 - cos(omega*delta)) 
+</PRE>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
 fix to add the energy of interaction between atoms and each wall to
-the system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
-<p>This fix computes a global scalar energy and a global vector of
-forces, which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  Note that the scalar energy is
+the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
+output</A>.
+</P>
+<P>This fix computes a global scalar energy and a global vector of
+forces, which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  Note that the scalar energy is
 the sum of interactions with all defined walls.  If you want the
 energy on a per-wall basis, you need to use multiple fix wall
 commands.  The length of the vector is equal to the number of walls
 defined by the fix.  Each vector value is the normal force on a
 specific wall.  Note that an outward force on a wall will be a
-negative value for <em>lo</em> walls and a positive value for <em>hi</em> walls.
-The scalar and vector values calculated by this fix are &#8220;extensive&#8221;.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
-<p>The forces due to this fix are imposed during an energy minimization,
-invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you want the atom/wall interaction energy to be
+negative value for <I>lo</I> walls and a positive value for <I>hi</I> walls.
+The scalar and vector values calculated by this fix are "extensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.
+</P>
+<P>The forces due to this fix are imposed during an energy minimization,
+invoked by the <A HREF = "minimize.html">minimize</A> command.
+</P>
+<P>IMPORTANT NOTE: If you want the atom/wall interaction energy to be
 included in the total potential energy of the system (the quantity
-being minimized), you MUST enable the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a>
-<em>energy</em> option for this fix.</p>
-</div>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_wall_reflect.html"><em>fix wall/reflect</em></a>,
-<a class="reference internal" href="fix_wall_gran.html"><em>fix wall/gran</em></a>,
-<a class="reference internal" href="fix_wall_region.html"><em>fix wall/region</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults units = lattice, fld = no, and pbc = no.</p>
-<hr class="docutils" />
-<p id="magda"><strong>(Magda)</strong> Magda, Tirrell, Davis, J Chem Phys, 83, 1888-1901 (1985);
-erratum in JCP 84, 2901 (1986).</p>
-</div>
-</div>
+being minimized), you MUST enable the <A HREF = "fix_modify.html">fix_modify</A>
+<I>energy</I> option for this fix.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_wall_reflect.html">fix wall/reflect</A>,
+<A HREF = "fix_wall_gran.html">fix wall/gran</A>,
+<A HREF = "fix_wall_region.html">fix wall/region</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults units = lattice, fld = no, and pbc = no.
+</P>
+<HR>
 
+<A NAME = "Magda"></A>
 
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+<P><B>(Magda)</B> Magda, Tirrell, Davis, J Chem Phys, 83, 1888-1901 (1985);
+erratum in JCP 84, 2901 (1986).
+</P>
+</HTML>
diff --git a/doc/fix_wall_gran.html b/doc/fix_wall_gran.html
index 3e30a61499..032beac914 100644
--- a/doc/fix_wall_gran.html
+++ b/doc/fix_wall_gran.html
@@ -1,193 +1,84 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="fix-wall-gran-command">
-<span id="index-0"></span><h1>fix wall/gran command<a class="headerlink" href="#fix-wall-gran-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID wall/gran Kn Kt gamma_n gamma_t xmu dampflag wallstyle args keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>wall/gran = style name of this fix command</li>
-<li>Kn = elastic constant for normal particle repulsion (force/distance units or pressure units - see discussion below)</li>
-<li>Kt = elastic constant for tangential contact (force/distance units or pressure units - see discussion below)</li>
-<li>gamma_n = damping coefficient for collisions in normal direction (1/time units or 1/time-distance units - see discussion below)</li>
-<li>gamma_t = damping coefficient for collisions in tangential direction (1/time units or 1/time-distance units - see discussion below)</li>
-<li>xmu = static yield criterion (unitless value between 0.0 and 1.0e4)</li>
-<li>dampflag = 0 or 1 if tangential damping force is excluded or included</li>
-<li>wallstyle = <em>xplane</em> or <em>yplane</em> or <em>zplane</em> or <em>zcylinder</em></li>
-<li>args = list of arguments for a particular style</li>
-</ul>
-<pre class="literal-block">
-<em>xplane</em> or <em>yplane</em> or <em>zplane</em> args = lo hi
+
+
+<HR>
+
+<H3>fix wall/gran command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID wall/gran Kn Kt gamma_n gamma_t xmu dampflag wallstyle args keyword values ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>wall/gran = style name of this fix command 
+
+<LI>Kn = elastic constant for normal particle repulsion (force/distance units or pressure units - see discussion below) 
+
+<LI>Kt = elastic constant for tangential contact (force/distance units or pressure units - see discussion below) 
+
+<LI>gamma_n = damping coefficient for collisions in normal direction (1/time units or 1/time-distance units - see discussion below) 
+
+<LI>gamma_t = damping coefficient for collisions in tangential direction (1/time units or 1/time-distance units - see discussion below) 
+
+<LI>xmu = static yield criterion (unitless value between 0.0 and 1.0e4) 
+
+<LI>dampflag = 0 or 1 if tangential damping force is excluded or included 
+
+<LI>wallstyle = <I>xplane</I> or <I>yplane</I> or <I>zplane</I> or <I>zcylinder</I> 
+
+<LI>args = list of arguments for a particular style 
+
+<PRE>  <I>xplane</I> or <I>yplane</I> or <I>zplane</I> args = lo hi
     lo,hi = position of lower and upper plane (distance units), either can be NULL)
-  <em>zcylinder</em> args = radius
-    radius = cylinder radius (distance units)
-</pre>
-<ul class="simple">
-<li>zero or more keyword/value pairs may be appended to args</li>
-<li>keyword = <em>wiggle</em> or <em>shear</em></li>
-</ul>
-<pre class="literal-block">
-<em>wiggle</em> values = dim amplitude period
-    dim = <em>x</em> or <em>y</em> or <em>z</em>
+  <I>zcylinder</I> args = radius
+    radius = cylinder radius (distance units) 
+</PRE>
+<LI>zero or more keyword/value pairs may be appended to args 
+
+<LI>keyword = <I>wiggle</I> or <I>shear</I> 
+
+<PRE>  <I>wiggle</I> values = dim amplitude period
+    dim = <I>x</I> or <I>y</I> or <I>z</I>
     amplitude = size of oscillation (distance units)
     period = time of oscillation (time units)
-  <em>shear</em> values = dim vshear
-    dim = <em>x</em> or <em>y</em> or <em>z</em>
-    vshear = magnitude of shear velocity (velocity units)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all wall/gran 200000.0 NULL 50.0 NULL 0.5 0 xplane -10.0 10.0
-fix 1 all wall/gran 200000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 NULL
-fix 2 all wall/gran 100000.0 20000.0 50.0 30.0 0.5 1 zcylinder 15.0 wiggle z 3.0 2.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Bound the simulation domain of a granular system with a frictional
+  <I>shear</I> values = dim vshear
+    dim = <I>x</I> or <I>y</I> or <I>z</I>
+    vshear = magnitude of shear velocity (velocity units) 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix 1 all wall/gran 200000.0 NULL 50.0 NULL 0.5 0 xplane -10.0 10.0 
+fix 1 all wall/gran 200000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 NULL 
+fix 2 all wall/gran 100000.0 20000.0 50.0 30.0 0.5 1 zcylinder 15.0 wiggle z 3.0 2.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Bound the simulation domain of a granular system with a frictional
 wall.  All particles in the group interact with the wall when they are
-close enough to touch it.</p>
-<p>The first set of parameters (Kn, Kt, gamma_n, gamma_t, xmu, and
+close enough to touch it.
+</P>
+<P>The first set of parameters (Kn, Kt, gamma_n, gamma_t, xmu, and
 dampflag) have the same meaning as those specified with the
-<a class="reference internal" href="pair_gran.html"><em>pair_style granular</em></a> force fields.  This means a NULL
+<A HREF = "pair_gran.html">pair_style granular</A> force fields.  This means a NULL
 can be used for either Kt or gamma_t as described on that page.  If a
 NULL is used for Kt, then a default value is used where Kt = 2/7 Kn.
 If a NULL is used for gamma_t, then a default value is used where
-gamma_t = 1/2 gamma_n.</p>
-<p>The nature of the wall/particle interactions are determined by which
-pair_style is used in your input script: <em>hooke</em>, <em>hooke/history</em>, or
-<em>hertz/history</em>.  The equation for the force between the wall and
+gamma_t = 1/2 gamma_n.
+</P>
+<P>The nature of the wall/particle interactions are determined by which
+pair_style is used in your input script: <I>hooke</I>, <I>hooke/history</I>, or
+<I>hertz/history</I>.  The equation for the force between the wall and
 particles touching it is the same as the corresponding equation on the
-<a class="reference internal" href="pair_gran.html"><em>pair_style granular</em></a> doc page, in the limit of one of
+<A HREF = "pair_gran.html">pair_style granular</A> doc page, in the limit of one of
 the two particles going to infinite radius and mass (flat wall).
 I.e. delta = radius - r = overlap of particle with wall, m_eff = mass
 of particle, and sqrt(RiRj/Ri+Rj) becomes sqrt(radius of particle).
@@ -196,10 +87,10 @@ doc page.  The meaning of xmu and dampflag are also as described on
 that page.  Note that you can choose different values for these 6
 wall/particle coefficients than for particle/particle interactions, if
 you wish your wall to interact differently with the particles, e.g. if
-the wall is a different material.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">As discussed on the doc page for <a class="reference internal" href="pair_gran.html"><em>pair_style granular</em></a>, versions of LAMMPS before 9Jan09 used a
+the wall is a different material.
+</P>
+<P>IMPORTANT NOTE: As discussed on the doc page for <A HREF = "pair_gran.html">pair_style
+granular</A>, versions of LAMMPS before 9Jan09 used a
 different equation for Hertzian interactions.  This means Hertizian
 wall/particle interactions have also changed.  They now include a
 sqrt(radius) term which was not present before.  Also the previous
@@ -210,131 +101,76 @@ appropriately in the current code to reproduce the results of a
 prevoius Hertzian monodisperse calculation.  For example, for the
 common case of a monodisperse system with particles of diameter 1, Kn,
 Kt, gamma_n, and gamma_s should be set sqrt(2.0) larger than they were
-previously.</p>
-</div>
-<p>The <em>wallstyle</em> can be planar or cylindrical.  The 3 planar options
+previously.
+</P>
+<P>The <I>wallstyle</I> can be planar or cylindrical.  The 3 planar options
 specify a pair of walls in a dimension.  Wall positions are given by
-<em>lo</em> and <em>hi</em>.  Either of the values can be specified as NULL if a
-single wall is desired.  For a <em>zcylinder</em> wallstyle, the cylinder&#8217;s
-axis is at x = y = 0.0, and the radius of the cylinder is specified.</p>
-<p>Optionally, the wall can be moving, if the <em>wiggle</em> or <em>shear</em>
-keywords are appended.  Both keywords cannot be used together.</p>
-<p>For the <em>wiggle</em> keyword, the wall oscillates sinusoidally, similar to
+<I>lo</I> and <I>hi</I>.  Either of the values can be specified as NULL if a
+single wall is desired.  For a <I>zcylinder</I> wallstyle, the cylinder's
+axis is at x = y = 0.0, and the radius of the cylinder is specified.
+</P>
+<P>Optionally, the wall can be moving, if the <I>wiggle</I> or <I>shear</I>
+keywords are appended.  Both keywords cannot be used together.
+</P>
+<P>For the <I>wiggle</I> keyword, the wall oscillates sinusoidally, similar to
 the oscillations of particles which can be specified by the
-<a class="reference internal" href="fix_move.html"><em>fix_move</em></a> command.  This is useful in packing
-simulations of granular particles.  The arguments to the <em>wiggle</em>
-keyword specify a dimension for the motion, as well as it&#8217;s
-<em>amplitude</em> and <em>period</em>.  Note that if the dimension is in the plane
+<A HREF = "fix_move.html">fix_move</A> command.  This is useful in packing
+simulations of granular particles.  The arguments to the <I>wiggle</I>
+keyword specify a dimension for the motion, as well as it's
+<I>amplitude</I> and <I>period</I>.  Note that if the dimension is in the plane
 of the wall, this is effectively a shearing motion.  If the dimension
 is perpendicular to the wall, it is more of a shaking motion.  A
-<em>zcylinder</em> wall can only be wiggled in the z dimension.</p>
-<p>Each timestep, the position of a wiggled wall in the appropriate <em>dim</em>
-is set according to this equation:</p>
-<div class="highlight-python"><div class="highlight"><pre>position = coord + A - A cos (omega * delta)
-</pre></div>
-</div>
-<p>where <em>coord</em> is the specified initial position of the wall, <em>A</em> is
-the <em>amplitude</em>, <em>omega</em> is 2 PI / <em>period</em>, and <em>delta</em> is the time
+<I>zcylinder</I> wall can only be wiggled in the z dimension.
+</P>
+<P>Each timestep, the position of a wiggled wall in the appropriate <I>dim</I>
+is set according to this equation:
+</P>
+<PRE>position = coord + A - A cos (omega * delta) 
+</PRE>
+<P>where <I>coord</I> is the specified initial position of the wall, <I>A</I> is
+the <I>amplitude</I>, <I>omega</I> is 2 PI / <I>period</I>, and <I>delta</I> is the time
 elapsed since the fix was specified.  The velocity of the wall is set
-to the derivative of this expression.</p>
-<p>For the <em>shear</em> keyword, the wall moves continuously in the specified
-dimension with velocity <em>vshear</em>.  The dimension must be tangential to
-walls with a planar <em>wallstyle</em>, e.g. in the <em>y</em> or <em>z</em> directions for
-an <em>xplane</em> wall.  For <em>zcylinder</em> walls, a dimension of <em>z</em> means the
-cylinder is moving in the z-direction along it&#8217;s axis.  A dimension of
-<em>x</em> or <em>y</em> means the cylinder is spinning around the z-axis, either in
-the clockwise direction for <em>vshear</em> &gt; 0 or counter-clockwise for
-<em>vshear</em> &lt; 0.  In this case, <em>vshear</em> is the tangential velocity of
-the wall at whatever <em>radius</em> has been defined.</p>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>This fix writes the shear friction state of atoms interacting with the
-wall to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so that a simulation can
-continue correctly if granular potentials with shear &#8220;history&#8221; effects
-are being used.  See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for
+to the derivative of this expression.
+</P>
+<P>For the <I>shear</I> keyword, the wall moves continuously in the specified
+dimension with velocity <I>vshear</I>.  The dimension must be tangential to
+walls with a planar <I>wallstyle</I>, e.g. in the <I>y</I> or <I>z</I> directions for
+an <I>xplane</I> wall.  For <I>zcylinder</I> walls, a dimension of <I>z</I> means the
+cylinder is moving in the z-direction along it's axis.  A dimension of
+<I>x</I> or <I>y</I> means the cylinder is spinning around the z-axis, either in
+the clockwise direction for <I>vshear</I> > 0 or counter-clockwise for
+<I>vshear</I> < 0.  In this case, <I>vshear</I> is the tangential velocity of
+the wall at whatever <I>radius</I> has been defined.
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>This fix writes the shear friction state of atoms interacting with the
+wall to <A HREF = "restart.html">binary restart files</A>, so that a simulation can
+continue correctly if granular potentials with shear "history" effects
+are being used.  See the <A HREF = "read_restart.html">read_restart</A> command for
 info on how to re-specify a fix in an input script that reads a
 restart file, so that the operation of the fix continues in an
-uninterrupted fashion.</p>
-<p>None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options are relevant to this
+uninterrupted fashion.
+</P>
+<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
 fix.  No global or per-atom quantities are stored by this fix for
-access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No
-parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix is part of the GRANULAR package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>Any dimension (xyz) that has a granular wall must be non-periodic.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_move.html"><em>fix_move</em></a>, <a class="reference internal" href="pair_gran.html"><em>pair_style granular</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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-          <footer>
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\ No newline at end of file
+access by various <A HREF = "Section_howto.html#howto_15">output commands</A>.  No
+parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix is part of the GRANULAR package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>Any dimension (xyz) that has a granular wall must be non-periodic.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_move.html">fix_move</A>, <A HREF = "pair_gran.html">pair_style granular</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_wall_piston.html b/doc/fix_wall_piston.html
index ba0204f5e6..b76361ce91 100644
--- a/doc/fix_wall_piston.html
+++ b/doc/fix_wall_piston.html
@@ -1,295 +1,131 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-wall-piston-command">
-<span id="index-0"></span><h1>fix wall/piston command<a class="headerlink" href="#fix-wall-piston-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID wall/piston face ... keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>wall/piston = style name of this fix command</li>
-<li>face = <em>zlo</em></li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>pos</em> or <em>vel</em> or <em>ramp</em> or <em>units</em></li>
-</ul>
-<pre class="literal-block">
-<em>pos</em> args = z
+
+
+<HR>
+
+<H3>fix wall/piston command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID wall/piston face ... keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>wall/piston = style name of this fix command 
+
+<LI>face = <I>zlo</I> 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>pos</I> or <I>vel</I> or <I>ramp</I> or <I>units</I>  
+
+<PRE>  <I>pos</I> args = z
     z = z coordinate at which the piston begins (distance units)
-  <em>vel</em> args = vz
+  <I>vel</I> args = vz
     vz = final velocity of the piston (velocity units)
-  <em>ramp</em> = use a linear velocity ramp from 0 to vz
-  <em>temp</em> args = target damp seed extent
+  <I>ramp</I> = use a linear velocity ramp from 0 to vz
+  <I>temp</I> args = target damp seed extent
     target = target velocity for region immediately ahead of the piston
     damp = damping paramter (time units)
     seed = random number seed for langevin kicks
     extent = extent of thermostated region (distance units)
-  <em>units</em> value = <em>lattice</em> or <em>box</em>
-    <em>lattice</em> = the wall position is defined in lattice units
-    <em>box</em> = the wall position is defined in simulation box units
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix xwalls all wall/piston zlo
+  <I>units</I> value = <I>lattice</I> or <I>box</I>
+    <I>lattice</I> = the wall position is defined in lattice units
+    <I>box</I> = the wall position is defined in simulation box units 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix xwalls all wall/piston zlo
 fix walls all wall/piston zlo pos 1.0 vel 10.0 units box
-fix top all wall/piston zlo vel 10.0 ramp
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Bound the simulation with a moving wall which reflect particles in the
+fix top all wall/piston zlo vel 10.0 ramp 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Bound the simulation with a moving wall which reflect particles in the
 specified group and drive the system with an effective infinite-mass
-piston capable of driving shock waves.</p>
-<p>A momentum mirror technique is used, which means that if an atom (or
+piston capable of driving shock waves.
+</P>
+<P>A momentum mirror technique is used, which means that if an atom (or
 the wall) moves such that an atom is outside the wall on a timestep by
-a distance delta (e.g. due to <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>), then it is put
+a distance delta (e.g. due to <A HREF = "fix_nve.html">fix nve</A>), then it is put
 back inside the face by the same delta, and the velocity relative to
 the moving wall is flipped in z.  For instance, a stationary particle
 hit with a piston wall with velocity vz, will end the timestep with a
-velocity of 2*vz.</p>
-<p>Currently the <em>face</em> keyword can only be <em>zlo</em>.  This creates a piston
+velocity of 2*vz.
+</P>
+<P>Currently the <I>face</I> keyword can only be <I>zlo</I>.  This creates a piston
 moving in the positive z direction.  Particles with z coordinate less
 than the wall position are reflected to a z coordinate greater than
 the wall position.  If the piston velocity is vpz and the particle
 velocity before reflection is vzi, the particle velocity after
-reflection is -vzi + 2*vpz.</p>
-<p>The initial position of the wall can be specified by the <em>pos</em> keyword.</p>
-<p>The final velocity of the wall can be specified by the <em>vel</em> keyword</p>
-<p>The <em>ramp</em> keyword will cause the wall/piston to adjust the velocity
-linearly from zero velocity to <em>vel</em> over the course of the run. If
-the <em>ramp</em> keyword is omitted then the wall/piston moves at a constant
-velocity defined by <em>vel</em>.</p>
-<p>The <em>temp</em> keyword will cause the region immediately in front of the
+reflection is -vzi + 2*vpz.
+</P>
+<P>The initial position of the wall can be specified by the <I>pos</I> keyword.
+</P>
+<P>The final velocity of the wall can be specified by the <I>vel</I> keyword
+</P>
+<P>The <I>ramp</I> keyword will cause the wall/piston to adjust the velocity
+linearly from zero velocity to <I>vel</I> over the course of the run. If
+the <I>ramp</I> keyword is omitted then the wall/piston moves at a constant
+velocity defined by <I>vel</I>.
+</P>
+<P>The <I>temp</I> keyword will cause the region immediately in front of the
 wall/piston to be thermostated with a Langevin thermostat.  This
 region moves with the piston.  The damping and kicking are measured in
 the reference frame of the piston.  So, a temperature of zero would
 mean all particles were moving at exactly the speed of the
-wall/piston.</p>
-<p>The <em>units</em> keyword determines the meaning of the distance units used
-to define a wall position, but only when a numeric constant is used.</p>
-<p>A <em>box</em> value selects standard distance units as defined by the
-<a class="reference internal" href="units.html"><em>units</em></a> command, e.g. Angstroms for units = real or metal.
-A <em>lattice</em> value means the distance units are in lattice spacings.
-The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have been previously used to
-define the lattice spacings.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+wall/piston.
+</P>
+<P>The <I>units</I> keyword determines the meaning of the distance units used
+to define a wall position, but only when a numeric constant is used.
+</P>
+<P>A <I>box</I> value selects standard distance units as defined by the
+<A HREF = "units.html">units</A> command, e.g. Angstroms for units = real or metal.
+A <I>lattice</I> value means the distance units are in lattice spacings.
+The <A HREF = "lattice.html">lattice</A> command must have been previously used to
+define the lattice spacings.
+</P>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <span class="xref std std-ref">output commands</span>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
-This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This fix style is part of the SHOCK package.  It is only enabled if
-LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>The face that has the wall/piston must be boundary type &#8216;s&#8217;
-(shrink-wrapped). The opposing face can be
-any boundary type other than periodic.</p>
-<p>A wall/piston should not be used with rigid bodies such as those
-defined by a &#8220;fix rigid&#8221; command.  This is because the wall/piston
-displaces atoms directly rather than exerting a force on them.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_wall.html"><em>fix wall/reflect</em></a> command, <a class="reference internal" href="fix_append_atoms.html"><em>fix append/atoms</em></a> command</p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The keyword defaults are pos = 0, vel = 0, units = lattice.</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
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\ No newline at end of file
+by this fix for access by various <A HREF = "Section_howto.html#howoto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This fix style is part of the SHOCK package.  It is only enabled if
+LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>The face that has the wall/piston must be boundary type 's' 
+(shrink-wrapped). The opposing face can be 
+any boundary type other than periodic.
+</P>
+<P>A wall/piston should not be used with rigid bodies such as those
+defined by a "fix rigid" command.  This is because the wall/piston
+displaces atoms directly rather than exerting a force on them.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_wall.html">fix wall/reflect</A> command, <A HREF = "fix_append_atoms.html">fix
+append/atoms</A> command
+</P>
+<P><B>Default:</B>
+</P>
+<P>The keyword defaults are pos = 0, vel = 0, units = lattice.
+</P>
+</HTML>
diff --git a/doc/fix_wall_reflect.html b/doc/fix_wall_reflect.html
index 6fecb8dc52..8e87e80db5 100644
--- a/doc/fix_wall_reflect.html
+++ b/doc/fix_wall_reflect.html
@@ -1,339 +1,174 @@
+<HTML>
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-            
-  <div class="section" id="fix-wall-reflect-command">
-<span id="index-0"></span><h1>fix wall/reflect command<a class="headerlink" href="#fix-wall-reflect-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID wall/reflect face arg ... keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>wall/reflect = style name of this fix command</li>
-<li>one or more face/arg pairs may be appended</li>
-<li>face = <em>xlo</em> or <em>xhi</em> or <em>ylo</em> or <em>yhi</em> or <em>zlo</em> or <em>zhi</em></li>
-</ul>
-<pre class="literal-block">
-<em>xlo</em>,*ylo*,*zlo* arg = EDGE or constant or variable
+
+
+<HR>
+
+<H3>fix wall/reflect command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID wall/reflect face arg ... keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>wall/reflect = style name of this fix command 
+
+<LI>one or more face/arg pairs may be appended 
+
+<LI>face = <I>xlo</I> or <I>xhi</I> or <I>ylo</I> or <I>yhi</I> or <I>zlo</I> or <I>zhi</I> 
+
+<PRE>  <I>xlo</I>,<I>ylo</I>,<I>zlo</I> arg = EDGE or constant or variable
     EDGE = current lo edge of simulation box
     constant = number like 0.0 or -30.0 (distance units)
-    variable = <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> like v_x or v_wiggle
-  <em>xhi</em>,*yhi*,*zhi* arg = EDGE or constant or variable
+    variable = <A HREF = "variable.html">equal-style variable</A> like v_x or v_wiggle
+  <I>xhi</I>,<I>yhi</I>,<I>zhi</I> arg = EDGE or constant or variable
     EDGE = current hi edge of simulation box
     constant = number like 50.0 or 100.3 (distance units)
-    variable = <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> like v_x or v_wiggle
-</pre>
-<ul class="simple">
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>units</em></li>
-</ul>
-<pre class="literal-block">
-<em>units</em> value = <em>lattice</em> or <em>box</em>
-    <em>lattice</em> = the wall position is defined in lattice units
-    <em>box</em> = the wall position is defined in simulation box units
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix xwalls all wall/reflect xlo EDGE xhi EDGE
+    variable = <A HREF = "variable.html">equal-style variable</A> like v_x or v_wiggle 
+</PRE>
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>units</I> 
+
+<PRE>  <I>units</I> value = <I>lattice</I> or <I>box</I>
+    <I>lattice</I> = the wall position is defined in lattice units
+    <I>box</I> = the wall position is defined in simulation box units 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix xwalls all wall/reflect xlo EDGE xhi EDGE
 fix walls all wall/reflect xlo 0.0 ylo 10.0 units box
-fix top all wall/reflect zhi v_pressdown
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Bound the simulation with one or more walls which reflect particles
-in the specified group when they attempt to move thru them.</p>
-<p>Reflection means that if an atom moves outside the wall on a timestep
-by a distance delta (e.g. due to <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>), then it is
+fix top all wall/reflect zhi v_pressdown 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Bound the simulation with one or more walls which reflect particles
+in the specified group when they attempt to move thru them. 
+</P>
+<P>Reflection means that if an atom moves outside the wall on a timestep
+by a distance delta (e.g. due to <A HREF = "fix_nve.html">fix nve</A>), then it is
 put back inside the face by the same delta, and the sign of the
-corresponding component of its velocity is flipped.</p>
-<p>When used in conjunction with <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> and <a class="reference internal" href="run_style.html"><em>run_style verlet</em></a>, the resultant time-integration algorithm is
+corresponding component of its velocity is flipped.
+</P>
+<P>When used in conjunction with <A HREF = "fix_nve.html">fix nve</A> and <A HREF = "run_style.html">run_style
+verlet</A>, the resultant time-integration algorithm is
 equivalent to the primitive splitting algorithm (PSA) described by
-<a class="reference internal" href="#bond"><span>Bond</span></a>.  Because each reflection event divides
+<A HREF = "#Bond">Bond</A>.  Because each reflection event divides
 the corresponding timestep asymmetrically, energy conservation is only
 satisfied to O(dt), rather than to O(dt^2) as it would be for
-velocity-Verlet integration without reflective walls.</p>
-<p>Up to 6 walls or faces can be specified in a single command: <em>xlo</em>,
-<em>xhi</em>, <em>ylo</em>, <em>yhi</em>, <em>zlo</em>, <em>zhi</em>.  A <em>lo</em> face reflects particles
+velocity-Verlet integration without reflective walls.
+</P>
+<P>Up to 6 walls or faces can be specified in a single command: <I>xlo</I>,
+<I>xhi</I>, <I>ylo</I>, <I>yhi</I>, <I>zlo</I>, <I>zhi</I>.  A <I>lo</I> face reflects particles
 that move to a coordinate less than the wall position, back in the
-<em>hi</em> direction.  A <em>hi</em> face reflects particles that move to a
-coordinate higher than the wall position, back in the <em>lo</em> direction.</p>
-<p>The position of each wall can be specified in one of 3 ways: as the
+<I>hi</I> direction.  A <I>hi</I> face reflects particles that move to a
+coordinate higher than the wall position, back in the <I>lo</I> direction.
+</P>
+<P>The position of each wall can be specified in one of 3 ways: as the
 EDGE of the simulation box, as a constant value, or as a variable.  If
 EDGE is used, then the corresponding boundary of the current
 simulation box is used.  If a numeric constant is specified then the
 wall is placed at that position in the appropriate dimension (x, y, or
 z).  In both the EDGE and constant cases, the wall will never move.
 If the wall position is a variable, it should be specified as v_name,
-where name is an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> name.  In this
+where name is an <A HREF = "variable.html">equal-style variable</A> name.  In this
 case the variable is evaluated each timestep and the result becomes
 the current position of the reflecting wall.  Equal-style variables
 can specify formulas with various mathematical functions, and include
-<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command keywords for the simulation
+<A HREF = "thermo_style.html">thermo_style</A> command keywords for the simulation
 box parameters and timestep and elapsed time.  Thus it is easy to
-specify a time-dependent wall position.</p>
-<p>The <em>units</em> keyword determines the meaning of the distance units used
+specify a time-dependent wall position.
+</P>
+<P>The <I>units</I> keyword determines the meaning of the distance units used
 to define a wall position, but only when a numeric constant or
 variable is used.  It is not relevant when EDGE is used to specify a
 face position.  In the variable case, the variable is assumed to
-produce a value compatible with the <em>units</em> setting you specify.</p>
-<p>A <em>box</em> value selects standard distance units as defined by the
-<a class="reference internal" href="units.html"><em>units</em></a> command, e.g. Angstroms for units = real or metal.
-A <em>lattice</em> value means the distance units are in lattice spacings.
-The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have been previously used to
-define the lattice spacings.</p>
-<hr class="docutils" />
-<p>Here are examples of variable definitions that move the wall position
+produce a value compatible with the <I>units</I> setting you specify.
+</P>
+<P>A <I>box</I> value selects standard distance units as defined by the
+<A HREF = "units.html">units</A> command, e.g. Angstroms for units = real or metal.
+A <I>lattice</I> value means the distance units are in lattice spacings.
+The <A HREF = "lattice.html">lattice</A> command must have been previously used to
+define the lattice spacings.
+</P>
+<HR>
+
+<P>Here are examples of variable definitions that move the wall position
 in a time-dependent fashion using equal-style
-<a class="reference internal" href="variable.html"><em>variables</em></a>.</p>
-<div class="highlight-python"><div class="highlight"><pre>variable ramp equal ramp(0,10)
-fix 1 all wall/reflect xlo v_ramp
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>variable linear equal vdisplace(0,20)
-fix 1 all wall/reflect xlo v_linear
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>variable wiggle equal swiggle(0.0,5.0,3.0)
-fix 1 all wall/reflect xlo v_wiggle
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>variable wiggle equal cwiggle(0.0,5.0,3.0)
-fix 1 all wall/reflect xlo v_wiggle
-</pre></div>
-</div>
-<p>The ramp(lo,hi) function adjusts the wall position linearly from lo to
+<A HREF = "variable.html">variables</A>.
+</P>
+<PRE>variable ramp equal ramp(0,10)
+fix 1 all wall/reflect xlo v_ramp 
+</PRE>
+<PRE>variable linear equal vdisplace(0,20)
+fix 1 all wall/reflect xlo v_linear 
+</PRE>
+<PRE>variable wiggle equal swiggle(0.0,5.0,3.0)
+fix 1 all wall/reflect xlo v_wiggle  
+</PRE>
+<PRE>variable wiggle equal cwiggle(0.0,5.0,3.0)
+fix 1 all wall/reflect xlo v_wiggle 
+</PRE>
+<P>The ramp(lo,hi) function adjusts the wall position linearly from lo to
 hi over the course of a run.  The vdisplace(c0,velocity) function does
 something similar using the equation position = c0 + velocity*delta,
-where delta is the elapsed time.</p>
-<p>The swiggle(c0,A,period) function causes the wall position to
+where delta is the elapsed time.
+</P>
+<P>The swiggle(c0,A,period) function causes the wall position to
 oscillate sinusoidally according to this equation, where omega = 2 PI
-/ period:</p>
-<div class="highlight-python"><div class="highlight"><pre>position = c0 + A sin(omega*delta)
-</pre></div>
-</div>
-<p>The cwiggle(c0,A,period) function causes the wall position to
+/ period:
+</P>
+<PRE>position = c0 + A sin(omega*delta) 
+</PRE>
+<P>The cwiggle(c0,A,period) function causes the wall position to
 oscillate sinusoidally according to this equation, which will have an
 initial wall velocity of 0.0, and thus may impose a gentler
-perturbation on the particles:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">position</span> <span class="o">=</span> <span class="n">c0</span> <span class="o">+</span> <span class="n">A</span> <span class="p">(</span><span class="mi">1</span> <span class="o">-</span> <span class="n">cos</span><span class="p">(</span><span class="n">omega</span><span class="o">*</span><span class="n">delta</span><span class="p">))</span>
-</pre></div>
-</div>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+perturbation on the particles:
+</P>
+<PRE>position = c0 + A (1 - cos(omega*delta)) 
+</PRE>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
-be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
-This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>Any dimension (xyz) that has a reflecting wall must be non-periodic.</p>
-<p>A reflecting wall should not be used with rigid bodies such as those
-defined by a &#8220;fix rigid&#8221; command.  This is because the wall/reflect
+by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  No parameter of this fix can
+be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
+This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>Any dimension (xyz) that has a reflecting wall must be non-periodic.
+</P>
+<P>A reflecting wall should not be used with rigid bodies such as those
+defined by a "fix rigid" command.  This is because the wall/reflect
 displaces atoms directly rather than exerts a force on them.  For
-rigid bodies, use a soft wall instead, such as <a class="reference internal" href="fix_wall.html"><em>fix wall/lj93</em></a>.  LAMMPS will flag the use of a rigid
+rigid bodies, use a soft wall instead, such as <A HREF = "fix_wall.html">fix
+wall/lj93</A>.  LAMMPS will flag the use of a rigid
 fix with fix wall/reflect with a warning, but will not generate an
-error.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_wall.html"><em>fix wall/lj93</em></a>, <a class="reference internal" href="fix_oneway.html"><em>fix oneway</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="bond"><strong>(Bond)</strong> Bond and Leimkuhler, SIAM J Sci Comput, 30, p 134 (2007).</p>
-</div>
-</div>
+error.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_wall.html">fix wall/lj93</A>, <A HREF = "fix_oneway.html">fix oneway</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Bond"></A>
 
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diff --git a/doc/fix_wall_region.html b/doc/fix_wall_region.html
index fe95967fa2..9f4a5d06ce 100644
--- a/doc/fix_wall_region.html
+++ b/doc/fix_wall_region.html
@@ -1,194 +1,72 @@
+<HTML>
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-            
-  <div class="section" id="fix-wall-region-command">
-<span id="index-0"></span><h1>fix wall/region command<a class="headerlink" href="#fix-wall-region-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID wall/region region-ID style epsilon sigma cutoff
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>wall/region = style name of this fix command</li>
-<li>region-ID = region whose boundary will act as wall</li>
-<li>style = <em>lj93</em> or <em>lj126</em> or <em>colloid</em> or <em>harmonic</em></li>
-<li>epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units)</li>
-<li>sigma = size factor for wall-particle interaction (distance units)</li>
-<li>cutoff = distance from wall at which wall-particle interaction is cut off (distance units)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix wall all wall/region mySphere lj93 1.0 1.0 2.5
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Treat the surface of the geometric region defined by the <em>region-ID</em>
+
+
+<HR>
+
+<H3>fix wall/region command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID wall/region region-ID style epsilon sigma cutoff 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
+<LI>wall/region = style name of this fix command
+<LI>region-ID = region whose boundary will act as wall
+<LI>style = <I>lj93</I> or <I>lj126</I> or <I>colloid</I> or <I>harmonic</I>
+<LI>epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units)
+<LI>sigma = size factor for wall-particle interaction (distance units)
+<LI>cutoff = distance from wall at which wall-particle interaction is cut off (distance units) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix wall all wall/region mySphere lj93 1.0 1.0 2.5 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Treat the surface of the geometric region defined by the <I>region-ID</I>
 as a bounding wall which interacts with nearby particles according to
 the specified style.  The distance between a particle and the surface
 is the distance to the nearest point on the surface and the force the
 wall exerts on the particle is along the direction between that point
 and the particle, which is the direction normal to the surface at that
 point.  Note that if the region surface is comprised of multiple
-&#8220;faces&#8221;, then each face can exert a force on the particle if it is
-close enough.  E.g. for <a class="reference internal" href="region.html"><em>region_style block</em></a>, a particle
+"faces", then each face can exert a force on the particle if it is
+close enough.  E.g. for <A HREF = "region.html">region_style block</A>, a particle
 in the interior, near a corner of the block, could feel wall forces
-from 1, 2, or 3 faces of the block.</p>
-<p>Regions are defined using the <a class="reference internal" href="region.html"><em>region</em></a> command.  Note that
+from 1, 2, or 3 faces of the block.
+</P>
+<P>Regions are defined using the <A HREF = "region.html">region</A> command.  Note that
 the region volume can be interior or exterior to the bounding surface,
 which will determine in which direction the surface interacts with
 particles, i.e. the direction of the surface normal.  Regions can
 either be primitive shapes (block, sphere, cylinder, etc) or
-combinations of primitive shapes specified via the <em>union</em> or
-<em>intersect</em> region styles.  These latter styles can be used to
+combinations of primitive shapes specified via the <I>union</I> or
+<I>intersect</I> region styles.  These latter styles can be used to
 construct particle containers with complex shapes.  Regions can also
-change over time via the <a class="reference internal" href="region.html"><em>region</em></a> command keywords (move)
-and <em>rotate</em>.  If such a region is used with this fix, then the of
-region surface will move over time in the corresponding manner.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">As discussed on the <a class="reference internal" href="region.html"><em>region</em></a> command doc
+change over time via the <A HREF = "region.html">region</A> command keywords (move)
+and <I>rotate</I>.  If such a region is used with this fix, then the of
+region surface will move over time in the corresponding manner.
+</P>
+<P>IMPORTANT NOTE: As discussed on the <A HREF = "region.html">region</A> command doc
 page, regions in LAMMPS do not get wrapped across periodic boundaries.
 It is up to you to insure that periodic or non-periodic boundaries are
-specified appropriately via the <a class="reference internal" href="boundary.html"><em>boundary</em></a> command when
+specified appropriately via the <A HREF = "boundary.html">boundary</A> command when
 using a region as a wall that bounds particle motion.  This also means
 that if you embed a region in your simulation box and want it to
-repulse particles from its surface (using the &#8220;side out&#8221; option in the
-<a class="reference internal" href="region.html"><em>region</em></a> command), that its repulsive force will not be
-felt across a periodic boundary.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">For primitive regions with sharp corners and/or edges
+repulse particles from its surface (using the "side out" option in the
+<A HREF = "region.html">region</A> command), that its repulsive force will not be
+felt across a periodic boundary.
+</P>
+<P>IMPORTANT NOTE: For primitive regions with sharp corners and/or edges
 (e.g. a block or cylinder), wall/particle forces are computed
-accurately for both interior and exterior regions.  For <em>union</em> and
-<em>intersect</em> regions, additional sharp corners and edges may be present
+accurately for both interior and exterior regions.  For <I>union</I> and
+<I>intersect</I> regions, additional sharp corners and edges may be present
 due to the intersection of the surfaces of 2 or more primitive
 volumes.  These corners and edges can be of two types: concave or
 convex.  Concave points/edges are like the corners of a cube as seen
@@ -200,184 +78,133 @@ LAMMPS does NOT compute the location of these convex points directly,
 and hence wall/particle forces in the cutoff volume around these
 points suffer from inaccuracies.  The basic problem is that the
 outward normal of the surface is not continuous at these points.  This
-can cause particles to feel no force (they don&#8217;t &#8220;see&#8221; the wall) when
+can cause particles to feel no force (they don't "see" the wall) when
 in one location, then move a distance epsilon, and suddenly feel a
-large force because they now &#8220;see&#8221; the wall.  In a worst-case
+large force because they now "see" the wall.  In a worst-case
 scenario, this can blow particles out of the simulation box.  Thus, as
 a general rule you should not use the fix wall/region command with
-<em>union</em> or <em>interesect</em> regions that have convex points or edges.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Similarly, you should not define <em>union</em> or
-<em>intersert</em> regions for use with this command that share a common
+<I>union</I> or <I>interesect</I> regions that have convex points or edges.
+</P>
+<P>IMPORTANT NOTE: Similarly, you should not define <I>union</I> or
+<I>intersert</I> regions for use with this command that share a common
 face, even if the face is smooth.  E.g. two regions of style block in
-a <em>union</em> region, where the two blocks have the same face.  This is
+a <I>union</I> region, where the two blocks have the same face.  This is
 because LAMMPS discards points that are part of multiple sub-regions
 when calculating wall/particle interactions, to avoid double-counting
 the interaction.  Having two coincident faces could cause the face to
 become invisible to the particles.  The solution is to make the two
-faces differ by epsilon in their position.</p>
-</div>
-<p>The energy of wall-particle interactions depends on the specified
-style.</p>
-<p>For style <em>lj93</em>, the energy E is given by the 9/3 potential:</p>
-<img alt="_images/fix_wall_lj93.jpg" class="align-center" src="_images/fix_wall_lj93.jpg" />
-<p>For style <em>lj126</em>, the energy E is given by the 12/6 potential:</p>
-<img alt="_images/pair_lj.jpg" class="align-center" src="_images/pair_lj.jpg" />
-<p>For style <em>colloid</em>, the energy E is given by an integrated form of
-the <a class="reference internal" href="pair_colloid.html"><em>pair_style colloid</em></a> potential:</p>
-<img alt="_images/fix_wall_colloid.jpg" class="align-center" src="_images/fix_wall_colloid.jpg" />
-<p>For style <em>wall/harmonic</em>, the energy E is given by a harmonic spring
-potential:</p>
-<img alt="_images/fix_wall_harmonic.jpg" class="align-center" src="_images/fix_wall_harmonic.jpg" />
-<p>In all cases, <em>r</em> is the distance from the particle to the region
-surface, and Rc is the <em>cutoff</em> distance at which the particle and
+faces differ by epsilon in their position.
+</P>
+<P>The energy of wall-particle interactions depends on the specified
+style.
+</P>
+<P>For style <I>lj93</I>, the energy E is given by the 9/3 potential:
+</P>
+<CENTER><IMG SRC = "Eqs/fix_wall_lj93.jpg">
+</CENTER>
+<P>For style <I>lj126</I>, the energy E is given by the 12/6 potential:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_lj.jpg">
+</CENTER>
+<P>For style <I>colloid</I>, the energy E is given by an integrated form of
+the <A HREF = "pair_colloid.html">pair_style colloid</A> potential:
+</P>
+<CENTER><IMG SRC = "Eqs/fix_wall_colloid.jpg">
+</CENTER>
+<P>For style <I>wall/harmonic</I>, the energy E is given by a harmonic spring
+potential:
+</P>
+<CENTER><IMG SRC = "Eqs/fix_wall_harmonic.jpg">
+</CENTER>
+<P>In all cases, <I>r</I> is the distance from the particle to the region
+surface, and Rc is the <I>cutoff</I> distance at which the particle and
 surface no longer interact.  The energy of the wall potential is
 shifted so that the wall-particle interaction energy is 0.0 at the
-cutoff distance.</p>
-<p>For the <em>lj93</em> and <em>lj126</em> styles, <em>epsilon</em> and <em>sigma</em> are the usual
+cutoff distance.
+</P>
+<P>For the <I>lj93</I> and <I>lj126</I> styles, <I>epsilon</I> and <I>sigma</I> are the usual
 Lennard-Jones parameters, which determine the strength and size of the
 particle as it interacts with the wall.  Epsilon has energy units.
-Note that this <em>epsilon</em> and <em>sigma</em> may be different than any
-<em>epsilon</em> or <em>sigma</em> values defined for a pair style that computes
-particle-particle interactions.</p>
-<p>The <em>lj93</em> interaction is derived by integrating over a 3d
-half-lattice of Lennard-Jones 12/6 particles.  The <em>lj126</em> interaction
-is effectively a harder, more repulsive wall interaction.</p>
-<p>For the <em>colloid</em> style, <em>epsilon</em> is effectively a Hamaker constant
-with energy units for the colloid-wall interaction, <em>R</em> is the radius
-of the colloid particle, <em>D</em> is the distance from the surface of the
-colloid particle to the wall (r-R), and <em>sigma</em> is the size of a
+Note that this <I>epsilon</I> and <I>sigma</I> may be different than any
+<I>epsilon</I> or <I>sigma</I> values defined for a pair style that computes
+particle-particle interactions.
+</P>
+<P>The <I>lj93</I> interaction is derived by integrating over a 3d
+half-lattice of Lennard-Jones 12/6 particles.  The <I>lj126</I> interaction
+is effectively a harder, more repulsive wall interaction.
+</P>
+<P>For the <I>colloid</I> style, <I>epsilon</I> is effectively a Hamaker constant
+with energy units for the colloid-wall interaction, <I>R</I> is the radius
+of the colloid particle, <I>D</I> is the distance from the surface of the
+colloid particle to the wall (r-R), and <I>sigma</I> is the size of a
 constituent LJ particle inside the colloid particle.  Note that the
 cutoff distance Rc in this case is the distance from the colloid
-particle center to the wall.</p>
-<p>The <em>colloid</em> interaction is derived by integrating over constituent
-LJ particles of size <em>sigma</em> within the colloid particle and a 3d
-half-lattice of Lennard-Jones 12/6 particles of size <em>sigma</em> in the
-wall.</p>
-<p>For the <em>wall/harmonic</em> style, <em>epsilon</em> is effectively the spring
+particle center to the wall.
+</P>
+<P>The <I>colloid</I> interaction is derived by integrating over constituent
+LJ particles of size <I>sigma</I> within the colloid particle and a 3d
+half-lattice of Lennard-Jones 12/6 particles of size <I>sigma</I> in the
+wall.
+</P>
+<P>For the <I>wall/harmonic</I> style, <I>epsilon</I> is effectively the spring
 constant K, and has units (energy/distance^2).  The input parameter
-<em>sigma</em> is ignored.  The minimum energy position of the harmonic
-spring is at the <em>cutoff</em>.  This is a repulsive-only spring since the
-interaction is truncated at the <em>cutoff</em></p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">For all of the styles, you must insure that r is
-always &gt; 0 for all particles in the group, or LAMMPS will generate an
+<I>sigma</I> is ignored.  The minimum energy position of the harmonic
+spring is at the <I>cutoff</I>.  This is a repulsive-only spring since the
+interaction is truncated at the <I>cutoff</I>
+</P>
+<P>IMPORTANT NOTE: For all of the styles, you must insure that r is
+always > 0 for all particles in the group, or LAMMPS will generate an
 error.  This means you cannot start your simulation with particles on
 the region surface (r = 0) or with particles on the wrong side of the
-region surface (r &lt; 0).  For the <em>wall/lj93</em> and <em>wall/lj126</em> styles,
+region surface (r < 0).  For the <I>wall/lj93</I> and <I>wall/lj126</I> styles,
 the energy of the wall/particle interaction (and hence the force on
-the particle) blows up as r -&gt; 0.  The <em>wall/colloid</em> style is even
-more restrictive, since the energy blows up as D = r-R -&gt; 0.  This
+the particle) blows up as r -> 0.  The <I>wall/colloid</I> style is even
+more restrictive, since the energy blows up as D = r-R -> 0.  This
 means the finite-size particles of radius R must be a distance larger
-than R from the region surface.  The <em>harmonic</em> style is a softer
-potential and does not blow up as r -&gt; 0, but you must use a large
-enough <em>epsilon</em> that particles always reamin on the correct side of
-the region surface (r &gt; 0).</p>
-</div>
-</div>
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
-<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
+than R from the region surface.  The <I>harmonic</I> style is a softer
+potential and does not blow up as r -> 0, but you must use a large
+enough <I>epsilon</I> that particles always reamin on the correct side of
+the region surface (r > 0).
+</P>
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.
+</P>
+<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
 fix to add the energy of interaction between atoms and the wall to the
-system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
-<p>This fix computes a global scalar energy and a global 3-length vector
-of forces, which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar energy is the sum
+system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
+output</A>.
+</P>
+<P>This fix computes a global scalar energy and a global 3-length vector
+of forces, which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
+commands</A>.  The scalar energy is the sum
 of energy interactions for all particles interacting with the wall
 represented by the region surface.  The 3 vector quantities are the
 x,y,z components of the total force acting on the wall due to the
 particles.  The scalar and vector values calculated by this fix are
-&#8220;extensive&#8221;.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
-<p>The forces due to this fix are imposed during an energy minimization,
-invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you want the atom/wall interaction energy to be
+"extensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.
+</P>
+<P>The forces due to this fix are imposed during an energy minimization,
+invoked by the <A HREF = "minimize.html">minimize</A> command.
+</P>
+<P>IMPORTANT NOTE: If you want the atom/wall interaction energy to be
 included in the total potential energy of the system (the quantity
-being minimized), you MUST enable the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a>
-<em>energy</em> option for this fix.</p>
-</div>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_wall.html"><em>fix wall/lj93</em></a>,
-<a class="reference internal" href="fix_wall.html"><em>fix wall/lj126</em></a>,
-<a class="reference internal" href="fix_wall.html"><em>fix wall/colloid</em></a>,
-<a class="reference internal" href="fix_wall_gran.html"><em>fix wall/gran</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
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+being minimized), you MUST enable the <A HREF = "fix_modify.html">fix_modify</A>
+<I>energy</I> option for this fix.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_wall.html">fix wall/lj93</A>,
+<A HREF = "fix_wall.html">fix wall/lj126</A>,
+<A HREF = "fix_wall.html">fix wall/colloid</A>,
+<A HREF = "fix_wall_gran.html">fix wall/gran</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/fix_wall_srd.html b/doc/fix_wall_srd.html
index a76c35a4b9..ea3f64c68b 100644
--- a/doc/fix_wall_srd.html
+++ b/doc/fix_wall_srd.html
@@ -1,376 +1,203 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="fix-wall-srd-command">
-<span id="index-0"></span><h1>fix wall/srd command<a class="headerlink" href="#fix-wall-srd-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID wall/srd face arg ... keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
-<li>wall/srd = style name of this fix command</li>
-<li>one or more face/arg pairs may be appended</li>
-<li>face = <em>xlo</em> or <em>xhi</em> or <em>ylo</em> or <em>yhi</em> or <em>zlo</em> or <em>zhi</em></li>
-</ul>
-<pre class="literal-block">
-<em>xlo</em>,*ylo*,*zlo* arg = EDGE or constant or variable
+
+
+<HR>
+
+<H3>fix wall/srd command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>fix ID group-ID wall/srd face arg ... keyword value ... 
+</PRE>
+<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
+
+<LI>wall/srd = style name of this fix command 
+
+<LI>one or more face/arg pairs may be appended 
+
+<LI>face = <I>xlo</I> or <I>xhi</I> or <I>ylo</I> or <I>yhi</I> or <I>zlo</I> or <I>zhi</I> 
+
+<PRE>  <I>xlo</I>,<I>ylo</I>,<I>zlo</I> arg = EDGE or constant or variable
     EDGE = current lo edge of simulation box
     constant = number like 0.0 or -30.0 (distance units)
-    variable = <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> like v_x or v_wiggle
-  <em>xhi</em>,*yhi*,*zhi* arg = EDGE or constant or variable
+    variable = <A HREF = "variable.html">equal-style variable</A> like v_x or v_wiggle
+  <I>xhi</I>,<I>yhi</I>,<I>zhi</I> arg = EDGE or constant or variable
     EDGE = current hi edge of simulation box
     constant = number like 50.0 or 100.3 (distance units)
-    variable = <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> like v_x or v_wiggle
-</pre>
-<ul class="simple">
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>units</em></li>
-</ul>
-<pre class="literal-block">
-<em>units</em> value = <em>lattice</em> or <em>box</em>
-    <em>lattice</em> = the wall position is defined in lattice units
-    <em>box</em> = the wall position is defined in simulation box units
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>fix xwalls all wall/srd xlo EDGE xhi EDGE
+    variable = <A HREF = "variable.html">equal-style variable</A> like v_x or v_wiggle 
+</PRE>
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>units</I> 
+
+<PRE>  <I>units</I> value = <I>lattice</I> or <I>box</I>
+    <I>lattice</I> = the wall position is defined in lattice units
+    <I>box</I> = the wall position is defined in simulation box units 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>fix xwalls all wall/srd xlo EDGE xhi EDGE
 fix walls all wall/srd xlo 0.0 ylo 10.0 units box
-fix top all wall/srd zhi v_pressdown
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Bound the simulation with one or more walls which interact with
+fix top all wall/srd zhi v_pressdown 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Bound the simulation with one or more walls which interact with
 stochastic reaction dynamics (SRD) particles as slip (smooth) or
 no-slip (rough) flat surfaces.  The wall interaction is actually
-invoked via the <a class="reference internal" href="fix_srd.html"><em>fix srd</em></a> command, only on the group of
+invoked via the <A HREF = "fix_srd.html">fix srd</A> command, only on the group of
 SRD particles it defines, so the group setting for the fix wall/srd
-command is ignored.</p>
-<p>A particle/wall collision occurs if an SRD particle moves outside the
+command is ignored.
+</P>
+<P>A particle/wall collision occurs if an SRD particle moves outside the
 wall on a timestep.  This alters the position and velocity of the SRD
-particle and imparts a force to the wall.</p>
-<p>The <em>collision</em> and <em>Tsrd</em> settings specified via the <a class="reference internal" href="fix_srd.html"><em>fix srd</em></a> command affect the SRD/wall collisions.  A <em>slip</em>
-setting for the <em>collision</em> keyword means that the tangential
+particle and imparts a force to the wall.
+</P>
+<P>The <I>collision</I> and <I>Tsrd</I> settings specified via the <A HREF = "fix_srd.html">fix
+srd</A> command affect the SRD/wall collisions.  A <I>slip</I>
+setting for the <I>collision</I> keyword means that the tangential
 component of the SRD particle momentum is preserved.  Thus only a
 normal force is imparted to the wall.  The normal component of the new
 SRD velocity is sampled from a Gaussian distribution at temperature
-<em>Tsrd</em>.</p>
-<p>For a <em>noslip</em> setting of the <em>collision</em> keyword, both the normal and
+<I>Tsrd</I>.
+</P>
+<P>For a <I>noslip</I> setting of the <I>collision</I> keyword, both the normal and
 tangential components of the new SRD velocity are sampled from a
-Gaussian distribution at temperature <em>Tsrd</em>.  Additionally, a new
+Gaussian distribution at temperature <I>Tsrd</I>.  Additionally, a new
 tangential direction for the SRD velocity is chosen randomly.  This
 collision style imparts both a normal and tangential force to the
-wall.</p>
-<p>Up to 6 walls or faces can be specified in a single command: <em>xlo</em>,
-<em>xhi</em>, <em>ylo</em>, <em>yhi</em>, <em>zlo</em>, <em>zhi</em>.  A <em>lo</em> face reflects particles
+wall.
+</P>
+<P>Up to 6 walls or faces can be specified in a single command: <I>xlo</I>,
+<I>xhi</I>, <I>ylo</I>, <I>yhi</I>, <I>zlo</I>, <I>zhi</I>.  A <I>lo</I> face reflects particles
 that move to a coordinate less than the wall position, back in the
-<em>hi</em> direction.  A <em>hi</em> face reflects particles that move to a
-coordinate higher than the wall position, back in the <em>lo</em> direction.</p>
-<p>The position of each wall can be specified in one of 3 ways: as the
+<I>hi</I> direction.  A <I>hi</I> face reflects particles that move to a
+coordinate higher than the wall position, back in the <I>lo</I> direction.
+</P>
+<P>The position of each wall can be specified in one of 3 ways: as the
 EDGE of the simulation box, as a constant value, or as a variable.  If
 EDGE is used, then the corresponding boundary of the current
 simulation box is used.  If a numeric constant is specified then the
 wall is placed at that position in the appropriate dimension (x, y, or
 z).  In both the EDGE and constant cases, the wall will never move.
 If the wall position is a variable, it should be specified as v_name,
-where name is an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> name.  In this
+where name is an <A HREF = "variable.html">equal-style variable</A> name.  In this
 case the variable is evaluated each timestep and the result becomes
 the current position of the reflecting wall.  Equal-style variables
 can specify formulas with various mathematical functions, and include
-<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command keywords for the simulation
+<A HREF = "thermo_style.html">thermo_style</A> command keywords for the simulation
 box parameters and timestep and elapsed time.  Thus it is easy to
-specify a time-dependent wall position.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Because the trajectory of the SRD particle is tracked
+specify a time-dependent wall position.
+</P>
+<P>IMPORTANT NOTE: Because the trajectory of the SRD particle is tracked
 as it collides with the wall, you must insure that r = distance of the
-particle from the wall, is always &gt; 0 for SRD particles, or LAMMPS
+particle from the wall, is always > 0 for SRD particles, or LAMMPS
 will generate an error.  This means you cannot start your simulation
-with SRD particles at the wall position <em>coord</em> (r = 0) or with
-particles on the wrong side of the wall (r &lt; 0).</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you have 2 or more walls that come together at an
+with SRD particles at the wall position <I>coord</I> (r = 0) or with
+particles on the wrong side of the wall (r < 0).
+</P>
+<P>IMPORTANT NOTE: If you have 2 or more walls that come together at an
 edge or corner (e.g. walls in the x and y dimensions), then be sure to
-set the <em>overlap</em> keyword to <em>yes</em> in the <a class="reference internal" href="fix_srd.html"><em>fix srd</em></a>
+set the <I>overlap</I> keyword to <I>yes</I> in the <A HREF = "fix_srd.html">fix srd</A>
 command, since the walls effectively overlap when SRD particles
-collide with them.  LAMMPS will issue a warning if you do not do this.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The walls of this fix only interact with SRD
-particles, as defined by the <a class="reference internal" href="fix_srd.html"><em>fix srd</em></a> command.  If you
+collide with them.  LAMMPS will issue a warning if you do not do this.
+</P>
+<P>IMPORTANT NOTE: The walls of this fix only interact with SRD
+particles, as defined by the <A HREF = "fix_srd.html">fix srd</A> command.  If you
 are simulating a mixture containing other kinds of particles, then you
-should typically use <a class="reference internal" href="fix_wall.html"><em>another wall command</em></a> to act on
+should typically use <A HREF = "fix_wall.html">another wall command</A> to act on
 the other particles.  Since SRD particles will be colliding both with
 the walls and the other particles, it is important to insure that the
-other particle&#8217;s finite extent does not overlap an SRD wall.  If you
+other particle's finite extent does not overlap an SRD wall.  If you
 do not do this, you may generate errors when SRD particles end up
-&#8220;inside&#8221; another particle or a wall at the beginning of a collision
-step.</p>
-</div>
-<p>The <em>units</em> keyword determines the meaning of the distance units used
+"inside" another particle or a wall at the beginning of a collision
+step.
+</P>
+<P>The <I>units</I> keyword determines the meaning of the distance units used
 to define a wall position, but only when a numeric constant is used.
 It is not relevant when EDGE or a variable is used to specify a face
-position.</p>
-<p>A <em>box</em> value selects standard distance units as defined by the
-<a class="reference internal" href="units.html"><em>units</em></a> command, e.g. Angstroms for units = real or metal.
-A <em>lattice</em> value means the distance units are in lattice spacings.
-The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have been previously used to
-define the lattice spacings.</p>
-<hr class="docutils" />
-<p>Here are examples of variable definitions that move the wall position
+position.
+</P>
+<P>A <I>box</I> value selects standard distance units as defined by the
+<A HREF = "units.html">units</A> command, e.g. Angstroms for units = real or metal.
+A <I>lattice</I> value means the distance units are in lattice spacings.
+The <A HREF = "lattice.html">lattice</A> command must have been previously used to
+define the lattice spacings.
+</P>
+<HR>
+
+<P>Here are examples of variable definitions that move the wall position
 in a time-dependent fashion using equal-style
-<a class="reference internal" href="variable.html"><em>variables</em></a>.</p>
-<div class="highlight-python"><div class="highlight"><pre>variable ramp equal ramp(0,10)
-fix 1 all wall/srd xlo v_ramp
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>variable linear equal vdisplace(0,20)
-fix 1 all wall/srd xlo v_linear
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>variable wiggle equal swiggle(0.0,5.0,3.0)
-fix 1 all wall/srd xlo v_wiggle
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>variable wiggle equal cwiggle(0.0,5.0,3.0)
-fix 1 all wall/srd xlo v_wiggle
-</pre></div>
-</div>
-<p>The ramp(lo,hi) function adjusts the wall position linearly from lo to
+<A HREF = "variable.html">variables</A>.
+</P>
+<PRE>variable ramp equal ramp(0,10)
+fix 1 all wall/srd xlo v_ramp 
+</PRE>
+<PRE>variable linear equal vdisplace(0,20)
+fix 1 all wall/srd xlo v_linear 
+</PRE>
+<PRE>variable wiggle equal swiggle(0.0,5.0,3.0)
+fix 1 all wall/srd xlo v_wiggle  
+</PRE>
+<PRE>variable wiggle equal cwiggle(0.0,5.0,3.0)
+fix 1 all wall/srd xlo v_wiggle 
+</PRE>
+<P>The ramp(lo,hi) function adjusts the wall position linearly from lo to
 hi over the course of a run.  The displace(c0,velocity) function does
 something similar using the equation position = c0 + velocity*delta,
-where delta is the elapsed time.</p>
-<p>The swiggle(c0,A,period) function causes the wall position to
+where delta is the elapsed time.
+</P>
+<P>The swiggle(c0,A,period) function causes the wall position to
 oscillate sinusoidally according to this equation, where omega = 2 PI
-/ period:</p>
-<div class="highlight-python"><div class="highlight"><pre>position = c0 + A sin(omega*delta)
-</pre></div>
-</div>
-<p>The cwiggle(c0,A,period) function causes the wall position to
+/ period:
+</P>
+<PRE>position = c0 + A sin(omega*delta) 
+</PRE>
+<P>The cwiggle(c0,A,period) function causes the wall position to
 oscillate sinusoidally according to this equation, which will have an
 initial wall velocity of 0.0, and thus may impose a gentler
-perturbation on the particles:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">position</span> <span class="o">=</span> <span class="n">c0</span> <span class="o">+</span> <span class="n">A</span> <span class="p">(</span><span class="mi">1</span> <span class="o">-</span> <span class="n">cos</span><span class="p">(</span><span class="n">omega</span><span class="o">*</span><span class="n">delta</span><span class="p">))</span>
-</pre></div>
-</div>
-</div>
-<hr class="docutils" />
-<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
-<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
-<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
-are relevant to this fix.</p>
-<p>This fix computes a global array of values which can be accessed by
-various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The number of
+perturbation on the particles:
+</P>
+<PRE>position = c0 + A (1 - cos(omega*delta)) 
+</PRE>
+<HR>
+
+<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
+</P>
+<P>No information about this fix is written to <A HREF = "restart.html">binary restart
+files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+are relevant to this fix.
+</P>
+<P>This fix computes a global array of values which can be accessed by
+various <A HREF = "Section_howto.html#howto_15">output commands</A>.  The number of
 rows in the array is equal to the number of walls defined by the fix.
 The number of columns is 3, for the x,y,z components of force on each
-wall.</p>
-<p>Note that an outward normal force on a wall will be a negative value
-for <em>lo</em> walls and a positive value for <em>hi</em> walls.  The array values
-calculated by this fix are &#8220;extensive&#8221;.</p>
-<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
-the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>Any dimension (xyz) that has an SRD wall must be non-periodic.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_srd.html"><em>fix srd</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
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\ No newline at end of file
+wall.
+</P>
+<P>Note that an outward normal force on a wall will be a negative value
+for <I>lo</I> walls and a positive value for <I>hi</I> walls.  The array values
+calculated by this fix are "extensive".
+</P>
+<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
+the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
+minimization</A>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>Any dimension (xyz) that has an SRD wall must be non-periodic.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_srd.html">fix srd</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/group.html b/doc/group.html
index 641c18c384..53347eefcc 100644
--- a/doc/group.html
+++ b/doc/group.html
@@ -1,458 +1,289 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="group-command">
-<span id="index-0"></span><h1>group command<a class="headerlink" href="#group-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>group ID style args
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID = user-defined name of the group</li>
-<li>style = <em>delete</em> or <em>region</em> or <em>type</em> or <em>id</em> or <em>molecule</em> or <em>variable</em> or         <em>include</em> or <em>subtract</em> or <em>union</em> or <em>intersect</em> or         <em>dynamic</em> or <em>static</em></li>
-</ul>
-<pre class="literal-block">
-<em>delete</em> = no args
-  <em>clear</em> = no args
-  <em>region</em> args = region-ID
-  <em>type</em> or <em>id</em> or <em>molecule</em>
+
+
+<HR>
+
+<H3>group command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>group ID style args 
+</PRE>
+<UL><LI>ID = user-defined name of the group 
+
+<LI>style = <I>delete</I> or <I>region</I> or <I>type</I> or <I>id</I> or <I>molecule</I> or <I>variable</I> or         <I>include</I> or <I>subtract</I> or <I>union</I> or <I>intersect</I> or         <I>dynamic</I> or <I>static</I> 
+
+<PRE>  <I>delete</I> = no args
+  <I>clear</I> = no args
+  <I>region</I> args = region-ID
+  <I>type</I> or <I>id</I> or <I>molecule</I>
     args = list of one or more atom types, atom IDs, or molecule IDs
       any entry in list can be a sequence formatted as A:B or A:B:C where
       A = starting index, B = ending index,
       C = increment between indices, 1 if not specified
     args = logical value
-      logical = &quot;&lt;&quot; or &quot;&lt;=&quot; or &quot;&gt;&quot; or &quot;&gt;=&quot; or &quot;==&quot; or &quot;!=&quot;
-      value = an atom type or atom ID or molecule ID (depending on <em>style</em>)
+      logical = "<" or "<=" or ">" or ">=" or "==" or "!="
+      value = an atom type or atom ID or molecule ID (depending on <I>style</I>)
     args = logical value1 value2
-      logical = &quot;&lt;&gt;&quot;
-      value1,value2 = atom types or atom IDs or molecule IDs (depending on <em>style</em>)
-  <em>variable</em> args = variable-name
-  <em>include</em> args = molecule
+      logical = "<>"
+      value1,value2 = atom types or atom IDs or molecule IDs (depending on <I>style</I>)
+  <I>variable</I> args = variable-name
+  <I>include</I> args = molecule
     molecule = add atoms to group with same molecule ID as atoms already in group
-  <em>subtract</em> args = two or more group IDs
-  <em>union</em> args = one or more group IDs
-  <em>intersect</em> args = two or more group IDs
-  <em>dynamic</em> args = parent-ID keyword value ...
+  <I>subtract</I> args = two or more group IDs
+  <I>union</I> args = one or more group IDs
+  <I>intersect</I> args = two or more group IDs
+  <I>dynamic</I> args = parent-ID keyword value ...
     one or more keyword/value pairs may be appended
-    keyword = <em>region</em> or <em>var</em> or <em>every</em>
-      <em>region</em> value = region-ID
-      <em>var</em> value = name of variable
-      <em>every</em> value = N = update group every this many timesteps
-  <em>static</em> = no args
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>group edge region regstrip
+    keyword = <I>region</I> or <I>var</I> or <I>every</I>
+      <I>region</I> value = region-ID
+      <I>var</I> value = name of variable
+      <I>every</I> value = N = update group every this many timesteps
+  <I>static</I> = no args 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>group edge region regstrip
 group water type 3 4
 group sub id 10 25 50
 group sub id 10 25 50 500:1000
 group sub id 100:10000:10
-group sub id &lt;= 150
-group polyA molecule &lt;&gt; 50 250
+group sub id <= 150
+group polyA molecule <> 50 250
 group hienergy variable eng
 group hienergy include molecule
 group boundary subtract all a2 a3
 group boundary union lower upper
 group boundary intersect upper flow
 group boundary delete
-group mine dynamic all region myRegion every 100
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Identify a collection of atoms as belonging to a group.  The group ID
-can then be used in other commands such as <a class="reference internal" href="fix.html"><em>fix</em></a>,
-<a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="dump.html"><em>dump</em></a>, or <a class="reference internal" href="velocity.html"><em>velocity</em></a>
-to act on those atoms together.</p>
-<p>If the group ID already exists, the group command adds the specified
-atoms to the group.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">By default groups are static, meaning the atoms are
-permanently assigned to the group.  For example, if the <em>region</em> style
+group mine dynamic all region myRegion every 100 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Identify a collection of atoms as belonging to a group.  The group ID
+can then be used in other commands such as <A HREF = "fix.html">fix</A>,
+<A HREF = "compute.html">compute</A>, <A HREF = "dump.html">dump</A>, or <A HREF = "velocity.html">velocity</A>
+to act on those atoms together.
+</P>
+<P>If the group ID already exists, the group command adds the specified
+atoms to the group.
+</P>
+<P>IMPORTANT NOTE: By default groups are static, meaning the atoms are
+permanently assigned to the group.  For example, if the <I>region</I> style
 is used to assign atoms to a group, the atoms will remain in the group
 even if they later move out of the region.  As explained below, the
-<em>dynamic</em> style can be used to make a group dynamic so that a periodic
+<I>dynamic</I> style can be used to make a group dynamic so that a periodic
 determination is made as to which atoms are in the group.  Since many
 LAMMPS commands operate on groups of atoms, you should think carefully
-about whether making a group dynamic makes sense for your model.</p>
-</div>
-<p>A group with the ID <em>all</em> is predefined.  All atoms belong to this
-group.  This group cannot be deleted, or made dynamic.</p>
-<p>The <em>delete</em> style removes the named group and un-assigns all atoms
+about whether making a group dynamic makes sense for your model.
+</P>
+<P>A group with the ID <I>all</I> is predefined.  All atoms belong to this
+group.  This group cannot be deleted, or made dynamic.
+</P>
+<P>The <I>delete</I> style removes the named group and un-assigns all atoms
 that were assigned to that group.  Since there is a restriction (see
 below) that no more than 32 groups can be defined at any time, the
-<em>delete</em> style allows you to remove groups that are no longer needed,
+<I>delete</I> style allows you to remove groups that are no longer needed,
 so that more can be specified.  You cannot delete a group if it has
-been used to define a current <a class="reference internal" href="fix.html"><em>fix</em></a> or <a class="reference internal" href="compute.html"><em>compute</em></a>
-or <a class="reference internal" href="dump.html"><em>dump</em></a>.</p>
-<p>The <em>clear</em> style un-assigns all atoms that were assigned to that
+been used to define a current <A HREF = "fix.html">fix</A> or <A HREF = "compute.html">compute</A>
+or <A HREF = "dump.html">dump</A>.
+</P>
+<P>The <I>clear</I> style un-assigns all atoms that were assigned to that
 group.  This may be dangerous to do during a simulation run,
-e.g. using the <a class="reference internal" href="run.html"><em>run every</em></a> command if a fix or compute or
+e.g. using the <A HREF = "run.html">run every</A> command if a fix or compute or
 other operation expects the atoms in the group to remain constant, but
-LAMMPS does not check for this.</p>
-<p>The <em>region</em> style puts all atoms in the region volume into the group.
+LAMMPS does not check for this.
+</P>
+<P>The <I>region</I> style puts all atoms in the region volume into the group.
 Note that this is a static one-time assignment.  The atoms remain
 assigned (or not assigned) to the group even in they later move out of
-the region volume.</p>
-<p>The <em>type</em>, <em>id</em>, and <em>molecule</em> styles put all atoms with the
+the region volume.
+</P>
+<P>The <I>type</I>, <I>id</I>, and <I>molecule</I> styles put all atoms with the
 specified atom types, atom IDs, or molecule IDs into the group.  These
-3 styles can use arguments specified in one of two formats.</p>
-<p>The first format is a list of values (types or IDs).  For example, the
+3 styles can use arguments specified in one of two formats.
+</P>
+<P>The first format is a list of values (types or IDs).  For example, the
 2nd command in the examples above puts all atoms of type 3 or 4 into
-the group named <em>water</em>.  Each entry in the list can be a
+the group named <I>water</I>.  Each entry in the list can be a
 colon-separated sequence A:B or A:B:C, as in two of the examples
-above.  A &#8220;sequence&#8221; generates a sequence of values (types or IDs),
+above.  A "sequence" generates a sequence of values (types or IDs),
 with an optional increment.  The first example with 500:1000 has the
 default increment of 1 and would add all atom IDs from 500 to 1000
 (inclusive) to the group sub, along with 10,25,50 since they also
 appear in the list of values.  The second example with 100:10000:10
 uses an increment of 10 and would thus would add atoms IDs
-100,110,120, ... 9990,10000 to the group sub.</p>
-<p>The second format is a <em>logical</em> followed by one or two values (type
+100,110,120, ... 9990,10000 to the group sub.
+</P>
+<P>The second format is a <I>logical</I> followed by one or two values (type
 or ID).  The 7 valid logicals are listed above.  All the logicals
-except &lt;&gt; take a single argument.  The 3rd example above adds all
-atoms with IDs from 1 to 150 to the group named <em>sub</em>.  The logical &lt;&gt;
-means &#8220;between&#8221; and takes 2 arguments.  The 4th example above adds all
+except <> take a single argument.  The 3rd example above adds all
+atoms with IDs from 1 to 150 to the group named <I>sub</I>.  The logical <>
+means "between" and takes 2 arguments.  The 4th example above adds all
 atoms belonging to molecules with IDs from 50 to 250 (inclusive) to
-the group named polyA.</p>
-<p>The <em>variable</em> style evaluates a variable to determine which atoms to
-add to the group.  It must be an <a class="reference internal" href="variable.html"><em>atom-style variable</em></a>
+the group named polyA.
+</P>
+<P>The <I>variable</I> style evaluates a variable to determine which atoms to
+add to the group.  It must be an <A HREF = "variable.html">atom-style variable</A>
 previously defined in the input script.  If the variable evaluates
 to a non-zero value for a particular atom, then that atom is added
-to the specified group.</p>
-<p>Atom-style variables can specify formulas that include thermodynamic
+to the specified group.
+</P>
+<P>Atom-style variables can specify formulas that include thermodynamic
 quantities, per-atom values such as atom coordinates, or per-atom
 quantities calculated by computes, fixes, or other variables.  They
 can also include Boolean logic where 2 numeric values are compared to
 yield a 1 or 0 (effectively a true or false).  Thus using the
-<em>variable</em> style, is a general way to flag specific atoms to include
-or exclude from a group.</p>
-<p>For example, these lines define a variable &#8220;eatom&#8221; that calculates the
+<I>variable</I> style, is a general way to flag specific atoms to include
+or exclude from a group.
+</P>
+<P>For example, these lines define a variable "eatom" that calculates the
 potential energy of each atom and includes it in the group if its
-potential energy is above the threshhold value -3.0.</p>
-<div class="highlight-python"><div class="highlight"><pre>compute         1 all pe/atom
+potential energy is above the threshhold value -3.0.
+</P>
+<PRE>compute         1 all pe/atom
 compute         2 all reduce sum c_1
 thermo_style    custom step temp pe c_2
-run             0
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>variable        eatom atom &quot;c_1 &gt; -3.0&quot;
-group           hienergy variable eatom
-</pre></div>
-</div>
-<p>Note that these lines</p>
-<div class="highlight-python"><div class="highlight"><pre>compute         2 all reduce sum c_1
+run             0 
+</PRE>
+<PRE>variable        eatom atom "c_1 > -3.0"
+group           hienergy variable eatom 
+</PRE>
+<P>Note that these lines
+</P>
+<PRE>compute         2 all reduce sum c_1
 thermo_style    custom step temp pe c_2
-run             0
-</pre></div>
-</div>
-<p>are necessary to insure that the &#8220;eatom&#8221; variable is current when the
+run             0 
+</PRE>
+<P>are necessary to insure that the "eatom" variable is current when the
 group command invokes it.  Because the eatom variable computes the
 per-atom energy via the pe/atom compute, it will only be current if a
 run has been performed which evaluated pairwise energies, and the
 pe/atom compute was actually invoked during the run.  Printing the
 thermodyanmic info for compute 2 insures that this is the case, since
 it sums the pe/atom compute values (in the reduce compute) to output
-them to the screen.  See the &#8220;Variable Accuracy&#8221; section of the
-<a class="reference internal" href="variable.html"><em>variable</em></a> doc page for more details on insuring that
-variables are current when they are evaluated between runs.</p>
-<p>The <em>include</em> style with its arg <em>molecule</em> adds atoms to a group that
+them to the screen.  See the "Variable Accuracy" section of the
+<A HREF = "variable.html">variable</A> doc page for more details on insuring that
+variables are current when they are evaluated between runs.
+</P>
+<P>The <I>include</I> style with its arg <I>molecule</I> adds atoms to a group that
 have the same molecule ID as atoms already in the group.  The molecule
 ID = 0 is ignored in this operation, since it is assumed to flag
 isolated atoms that are not part of molecules.  An example of where
-this operation is useful is if the <em>region</em> style has been used
+this operation is useful is if the <I>region</I> style has been used
 previously to add atoms to a group that are within a geometric region.
 If molecules straddle the region boundary, then atoms outside the
 region that are part of molecules with atoms inside the region will
-not be in the group.  Using the group command a 2nd time with <em>include
-molecule</em> will add those atoms that are outside the region to the
-group.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The <em>include molecule</em> operation is relatively
+not be in the group.  Using the group command a 2nd time with <I>include
+molecule</I> will add those atoms that are outside the region to the
+group.
+</P>
+<P>IMPORTANT NOTE: The <I>include molecule</I> operation is relatively
 expensive in a parallel sense.  This is because it requires
 communication of relevant molecule IDs between all the processors and
 each processor to loop over its atoms once per processor, to compare
 its atoms to the list of molecule IDs from every other processor.
 Hence it scales as N, rather than N/P as most of the group operations
-do, where N is the number of atoms, and P is the number of processors.</p>
-</div>
-<p>The <em>subtract</em> style takes a list of two or more existing group names
+do, where N is the number of atoms, and P is the number of processors.
+</P>
+<P>The <I>subtract</I> style takes a list of two or more existing group names
 as arguments.  All atoms that belong to the 1st group, but not to any
-of the other groups are added to the specified group.</p>
-<p>The <em>union</em> style takes a list of one or more existing group names as
+of the other groups are added to the specified group.
+</P>
+<P>The <I>union</I> style takes a list of one or more existing group names as
 arguments.  All atoms that belong to any of the listed groups are
-added to the specified group.</p>
-<p>The <em>intersect</em> style takes a list of two or more existing group names
+added to the specified group.
+</P>
+<P>The <I>intersect</I> style takes a list of two or more existing group names
 as arguments.  Atoms that belong to every one of the listed groups are
-added to the specified group.</p>
-<hr class="docutils" />
-<p>The <em>dynamic</em> style flags an existing or new group as dynamic.  This
+added to the specified group.
+</P>
+<HR>
+
+<P>The <I>dynamic</I> style flags an existing or new group as dynamic.  This
 means atoms will be (re)assigned to the group periodically as a
 simulation runs.  This is in contrast to static groups where atoms are
 permanently assigned to the group.  The way the assignment occurs is
 as follows.  Only atoms in the group specified as the parent group via
 the parent-ID are assigned to the dynamic group before the following
-conditions are applied.  If the <em>region</em> keyword is used, atoms not in
-the specified region are removed from the dynamic group.  If the <em>var</em>
+conditions are applied.  If the <I>region</I> keyword is used, atoms not in
+the specified region are removed from the dynamic group.  If the <I>var</I>
 keyword is used, the variable name must be an atom-style or
 atomfile-style variable.  The variable is evaluated and atoms whose
-per-atom values are 0.0, are removed from the dynamic group.</p>
-<p>The assignment of atoms to a dynamic group is done at the beginning of
-each run and on every timestep that is a multiple of <em>N</em>, which is the
-argument for the <em>every</em> keyword (N = 1 is the default).  For an
-energy minimization, via the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command, an
+per-atom values are 0.0, are removed from the dynamic group.
+</P>
+<P>The assignment of atoms to a dynamic group is done at the beginning of
+each run and on every timestep that is a multiple of <I>N</I>, which is the
+argument for the <I>every</I> keyword (N = 1 is the default).  For an
+energy minimization, via the <A HREF = "minimize.html">minimize</A> command, an
 assignement is made at the beginning of the minimization, but not
-during the iterations of the minimizer.</p>
-<p>The point in the timestep at which atoms are assigned to a dynamic
+during the iterations of the minimizer.
+</P>
+<P>The point in the timestep at which atoms are assigned to a dynamic
 group is after the initial stage of velocity Verlet time integration
 has been performed, and before neighbor lists or forces are computed.
 This is the point in the timestep where atom positions have just
 changed due to the time integration, so the region criterion should be
-accurate, if applied.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If the <em>region</em> keyword is used to determine what
+accurate, if applied.
+</P>
+<P>IMPORTANT NOTE: If the <I>region</I> keyword is used to determine what
 atoms are in the dynamic group, atoms can move outside of the
 simulation box between reneighboring events.  Thus if you want to
 include all atoms on the left side of the simulation box, you probably
 want to set the left boundary of the region to be outside the
 simulation box by some reasonable amount (e.g. up to the cutoff of the
-potential), else they may be excluded from the dynamic region.</p>
-</div>
-<p>Here is an example of using a dynamic group to shrink the set of atoms
+potential), else they may be excluded from the dynamic region.
+</P>
+<P>Here is an example of using a dynamic group to shrink the set of atoms
 being integrated by using a spherical region with a variable radius
 (shrinking from 18 to 5 over the course of the run).  This could be
 used to model a quench of the system, freezing atoms outside the
 shrinking sphere, then converting the remaining atoms to a static
-group and running further.</p>
-<div class="highlight-python"><div class="highlight"><pre>variable        nsteps equal 5000
+group and running further.
+</P>
+<PRE>variable        nsteps equal 5000
 variable        rad equal 18-(step/v_nsteps)*(18-5)
 region          ss sphere 20 20 0 v_rad
 group           mobile dynamic all region ss
 fix             1 mobile nve
 run             ${nsteps}
 group           mobile static
-run          ${nsteps}
-</pre></div>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">All fixes and computes take a group ID as an argument,
+run	        ${nsteps} 
+</PRE>
+<P>IMPORTANT NOTE: All fixes and computes take a group ID as an argument,
 but they do not all allow for use of a dynamic group.  If you get an
 error message that this is not allowed, but feel that it should be for
 the fix or compute in question, then please post your reasoning to the
-LAMMPS mail list and we can change it.</p>
-</div>
-<p>The <em>static</em> style removes the setting for a dynamic group, converting
+LAMMPS mail list and we can change it.
+</P>
+<P>The <I>static</I> style removes the setting for a dynamic group, converting
 it to a static group (the default).  The atoms in the static group are
-those currently in the dynamic group.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>There can be no more than 32 groups defined at one time, including
-&#8220;all&#8221;.</p>
-<p>The parent group of a dynamic group cannot itself be a dynamic group.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dump.html"><em>dump</em></a>, <a class="reference internal" href="fix.html"><em>fix</em></a>, <a class="reference internal" href="region.html"><em>region</em></a>,
-<a class="reference internal" href="velocity.html"><em>velocity</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>All atoms belong to the &#8220;all&#8221; group.</p>
-</div>
-</div>
+those currently in the dynamic group.
+</P>
+<HR>
 
-
-           </div>
-          </div>
-          <footer>
-  
-
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-    <p>
-        &copy; Copyright .
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-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
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\ No newline at end of file
+<P><B>Restrictions:</B>
+</P>
+<P>There can be no more than 32 groups defined at one time, including
+"all".
+</P>
+<P>The parent group of a dynamic group cannot itself be a dynamic group.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dump.html">dump</A>, <A HREF = "fix.html">fix</A>, <A HREF = "region.html">region</A>,
+<A HREF = "velocity.html">velocity</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>All atoms belong to the "all" group.
+</P>
+</HTML>
diff --git a/doc/group2ndx.html b/doc/group2ndx.html
index cbd181bcce..3fb0670fcd 100644
--- a/doc/group2ndx.html
+++ b/doc/group2ndx.html
@@ -1,234 +1,58 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="group2ndx-command">
-<span id="index-0"></span><h1>group2ndx command<a class="headerlink" href="#group2ndx-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>group2ndx file group-ID ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>file = name of index file to write out</li>
-<li>zero or more group IDs may be appended</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>group2ndx allindex.ndx
-group2ndx someindex.ndx upper lower mobile
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Write a Gromacs style index file in text format that associates atom IDs
-with the corresponding group definitions. This index file can be used
+
+
+<HR>
+
+<H3>group2ndx command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>group2ndx file group-ID ... 
+</PRE>
+<UL><LI>file = name of index file to write out 
+
+<LI>zero or more group IDs may be appended 
+
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>group2ndx allindex.ndx
+group2ndx someindex.ndx upper lower mobile 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Write a Gromacs style index file in text format that associates atom IDs
+with the corresponding group definitions. This index file can be used 
 with in combination with Gromacs analysis tools or to import group
-definitions into the <a class="reference internal" href="fix_colvars.html"><em>fix colvars</em></a> input file.</p>
-<p>Without specifying any group IDs, all groups will be written to the index
+definitions into the <A HREF = "fix_colvars.html">fix colvars</A> input file.
+</P>
+<P>Without specifying any group IDs, all groups will be written to the index
 file. When specifying group IDs, only those groups will be written to the
-index file. In order to follow the Gromacs conventions, the group <em>all</em>
-will be renamed to <em>System</em> in the index file.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command requires that atoms have atom IDs, since this is the
-information that is written to the index file.</p>
-<p>This fix is part of the USER-COLVARS package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="group.html"><em>group</em></a>, <a class="reference internal" href="dump.html"><em>dump</em></a>, <a class="reference internal" href="fix_colvars.html"><em>fix colvars</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+index file. In order to follow the Gromacs conventions, the group <I>all</I>
+will be renamed to <I>System</I> in the index file.
+</P>
+<HR>
 
-
-           </div>
-          </div>
-          <footer>
-  
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-    <p>
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\ No newline at end of file
+<P><B>Restrictions:</B>
+</P>
+<P>This command requires that atoms have atom IDs, since this is the
+information that is written to the index file.
+</P>
+<P>This fix is part of the USER-COLVARS package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "group.html">group</A>, <A HREF = "dump.html">dump</A>, <A HREF = "fix_colvars.html">fix colvars</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/if.html b/doc/if.html
index dc6dc3bd22..ba4f5de6d4 100644
--- a/doc/if.html
+++ b/doc/if.html
@@ -1,283 +1,174 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="if-command">
-<span id="index-0"></span><h1>if command<a class="headerlink" href="#if-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>if boolean then t1 t2 ... elif boolean f1 f2 ... elif boolean f1 f2 ... else e1 e2 ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>boolean = a Boolean expression evaluated as TRUE or FALSE (see below)</li>
-<li>then = required word</li>
-<li>t1,t2,...,tN = one or more LAMMPS commands to execute if condition is met, each enclosed in quotes</li>
-<li>elif = optional word, can appear multiple times</li>
-<li>f1,f2,...,fN = one or more LAMMPS commands to execute if elif condition is met, each enclosed in quotes (optional arguments)</li>
-<li>else = optional argument</li>
-<li>e1,e2,...,eN = one or more LAMMPS commands to execute if no condition is met, each enclosed in quotes (optional arguments)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>if &quot;${steps} &gt; 1000&quot; then quit
-if &quot;${myString} == a10&quot; then quit
-if &quot;$x &lt;= $y&quot; then &quot;print X is smaller = $x&quot; else &quot;print Y is smaller = $y&quot;
-if &quot;(${eng} &gt; 0.0) || ($n &lt; 1000)&quot; then &amp;
-  &quot;timestep 0.005&quot; &amp;
-elif $n&lt;10000 &amp;
-  &quot;timestep 0.01&quot; &amp;
-else &amp;
-  &quot;timestep 0.02&quot; &amp;
-  &quot;print &#39;Max step reached&#39;&quot;
-if &quot;${eng} &gt; ${eng_previous}&quot; then &quot;jump file1&quot; else &quot;jump file2&quot;
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command provides an if-then-else capability within an input
+
+
+<HR>
+
+<H3>if command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>if boolean then t1 t2 ... elif boolean f1 f2 ... elif boolean f1 f2 ... else e1 e2 ... 
+</PRE>
+<UL><LI>boolean = a Boolean expression evaluated as TRUE or FALSE (see below)
+<LI>then = required word
+<LI>t1,t2,...,tN = one or more LAMMPS commands to execute if condition is met, each enclosed in quotes
+<LI>elif = optional word, can appear multiple times
+<LI>f1,f2,...,fN = one or more LAMMPS commands to execute if elif condition is met, each enclosed in quotes (optional arguments)
+<LI>else = optional argument
+<LI>e1,e2,...,eN = one or more LAMMPS commands to execute if no condition is met, each enclosed in quotes (optional arguments) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>if "${steps} > 1000" then quit
+if "${myString} == a10" then quit
+if "$x <= $y" then "print X is smaller = $x" else "print Y is smaller = $y"
+if "(${eng} > 0.0) || ($n < 1000)" then &
+  "timestep 0.005" &
+elif $n<10000 &
+  "timestep 0.01" &
+else &
+  "timestep 0.02" &
+  "print 'Max step reached'"
+if "${eng} > ${eng_previous}" then "jump file1" else "jump file2" 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This command provides an if-then-else capability within an input
 script.  A Boolean expression is evaluted and the result is TRUE or
 FALSE.  Note that as in the examples above, the expression can contain
-variables, as defined by the <a class="reference internal" href="variable.html"><em>variable</em></a> command, which
+variables, as defined by the <A HREF = "variable.html">variable</A> command, which
 will be evaluated as part of the expression.  Thus a user-defined
 formula that reflects the current state of the simulation can be used
-to issue one or more new commands.</p>
-<p>If the result of the Boolean expression is TRUE, then one or more
+to issue one or more new commands.
+</P>
+<P>If the result of the Boolean expression is TRUE, then one or more
 commands (t1, t2, ..., tN) are executed.  If it is FALSE, then Boolean
 expressions associated with successive elif keywords are evaluated
 until one is found to be true, in which case its commands (f1, f2,
 ..., fN) are executed.  If no Boolean expression is TRUE, then the
 commands associated with the else keyword, namely (e1, e2, ..., eN),
 are executed.  The elif and else keywords and their associated
-commands are optional.  If they aren&#8217;t specified and the initial
-Boolean expression is FALSE, then no commands are executed.</p>
-<p>The syntax for Boolean expressions is described below.</p>
-<p>Each command (t1, f1, e1, etc) can be any valid LAMMPS input script
-command, except an <a class="reference internal" href="include.html"><em>include</em></a> command, which is not
+commands are optional.  If they aren't specified and the initial
+Boolean expression is FALSE, then no commands are executed.
+</P>
+<P>The syntax for Boolean expressions is described below.
+</P>
+<P>Each command (t1, f1, e1, etc) can be any valid LAMMPS input script
+command, except an <A HREF = "include.html">include</A> command, which is not
 allowed.  If the command is more than one word, it must enclosed in
 quotes, so it will be treated as a single argument, as in the examples
-above.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If a command itself requires a quoted argument (e.g. a
-<a class="reference internal" href="print.html"><em>print</em></a> command), then double and single quotes can be used
+above.
+</P>
+<P>IMPORTANT NOTE: If a command itself requires a quoted argument (e.g. a
+<A HREF = "print.html">print</A> command), then double and single quotes can be used
 and nested in the usual manner, as in the examples above and below.
-See <a class="reference internal" href="Section_commands.html#cmd-2"><span>Section_commands 2</span></a> of the manual for
+See <A HREF = "Section_commands.html#cmd_2">Section_commands 2</A> of the manual for
 more details on using quotes in arguments.  Only one of level of
-nesting is allowed, but that should be sufficient for most use cases.</p>
-</div>
-<p>Note that by using the line continuation character &#8220;&amp;&#8221;, the if command
-can be spread across many lines, though it is still a single command:</p>
-<div class="highlight-python"><div class="highlight"><pre>if &quot;$a &lt; $b&quot; then &amp;
-  &quot;print &#39;Minimum value = $a&#39;&quot; &amp;
-  &quot;run 1000&quot; &amp;
-else &amp;
-  &#39;print &quot;Minimum value = $b&quot;&#39; &amp;
-  &quot;minimize 0.001 0.001 1000 10000&quot;
-</pre></div>
-</div>
-<p>Note that if one of the commands to execute is <a class="reference internal" href="quit.html"><em>quit</em></a>, as in
+nesting is allowed, but that should be sufficient for most use cases.
+</P>
+<P>Note that by using the line continuation character "&", the if command
+can be spread across many lines, though it is still a single command:
+</P>
+<PRE>if "$a < $b" then &
+  "print 'Minimum value = $a'" &
+  "run 1000" &
+else &      
+  'print "Minimum value = $b"' &
+  "minimize 0.001 0.001 1000 10000" 
+</PRE>
+<P>Note that if one of the commands to execute is <A HREF = "quit.html">quit</A>, as in
 the first example above, then executing the command will cause LAMMPS
-to halt.</p>
-<p>Note that by jumping to a label in the same input script, the if
-command can be used to break out of a loop.  See the <a class="reference internal" href="variable.html"><em>variable delete</em></a> command for info on how to delete the associated
-loop variable, so that it can be re-used later in the input script.</p>
-<p>Here is an example of a loop which checks every 1000 steps if the
+to halt.
+</P>
+<P>Note that by jumping to a label in the same input script, the if
+command can be used to break out of a loop.  See the <A HREF = "variable.html">variable
+delete</A> command for info on how to delete the associated
+loop variable, so that it can be re-used later in the input script.
+</P>
+<P>Here is an example of a loop which checks every 1000 steps if the
 system temperature has reached a certain value, and if so, breaks out
 of the loop to finish the run.  Note that any variable could be
 checked, so long as it is current on the timestep when the run
-completes.  As explained on the <a class="reference internal" href="variable.html"><em>variable</em></a> doc page,
-this can be insured by includig the variable in thermodynamic output.</p>
-<div class="highlight-python"><div class="highlight"><pre>variable myTemp equal temp
+completes.  As explained on the <A HREF = "variable.html">variable</A> doc page,
+this can be insured by includig the variable in thermodynamic output.
+</P>
+<PRE>variable myTemp equal temp
 label loop
 variable a loop 1000
 run 1000
-if &quot;${myTemp} &lt; 300.0&quot; then &quot;jump SELF break&quot;
+if "${myTemp} < 300.0" then "jump SELF break"
 next a
 jump SELF loop
 label break
-print &quot;ALL DONE&quot;
-</pre></div>
-</div>
-<p>Here is an example of a double loop which uses the if and
-<a class="reference internal" href="jump.html"><em>jump</em></a> commands to break out of the inner loop when a
-condition is met, then continues iterating thru the outer loop.</p>
-<div class="highlight-python"><div class="highlight"><pre>label            loopa
+print "ALL DONE" 
+</PRE>
+<P>Here is an example of a double loop which uses the if and
+<A HREF = "jump.html">jump</A> commands to break out of the inner loop when a
+condition is met, then continues iterating thru the outer loop.
+</P>
+<PRE>label	    loopa
 variable    a loop 5
-  label          loopb
+  label	    loopb
   variable  b loop 5
-  print          &quot;A,B = $a,$b&quot;
+  print	    "A,B = $a,$b"
   run       10000
-  if     &quot;$b &gt; 2&quot; then &quot;jump SELF break&quot;
-  next           b
-  jump           in.script loopb
-label            break
+  if	    "$b > 2" then "jump SELF break"
+  next	    b
+  jump	    in.script loopb
+label	    break
 variable    b delete
-next     a
-jump     SELF loopa
-</pre></div>
-</div>
-<hr class="docutils" />
-<p>The Boolean expressions for the if and elif keywords have a C-like
+next	    a
+jump	    SELF loopa 
+</PRE>
+<HR>
+
+<P>The Boolean expressions for the if and elif keywords have a C-like
 syntax.  Note that each expression is a single argument within the if
 command.  Thus if you want to include spaces in the expression for
-clarity, you must enclose the entire expression in quotes.</p>
-<p>An expression is built out of numbers (which start with a digit or
+clarity, you must enclose the entire expression in quotes.
+</P>
+<P>An expression is built out of numbers (which start with a digit or
 period or minus sign) or strings (which start with a letter and can
-contain alphanumeric characters or underscores):</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="mf">0.2</span><span class="p">,</span> <span class="mi">100</span><span class="p">,</span> <span class="mf">1.0e20</span><span class="p">,</span> <span class="o">-</span><span class="mf">15.4</span><span class="p">,</span> <span class="n">etc</span>
-<span class="n">InP</span><span class="p">,</span> <span class="n">myString</span><span class="p">,</span> <span class="n">a123</span><span class="p">,</span> <span class="n">ab_23_cd</span><span class="p">,</span> <span class="n">etc</span>
-</pre></div>
-</div>
-<p>and Boolean operators:</p>
-<div class="highlight-python"><div class="highlight"><pre>A == B, A != B, A &lt; B, A &lt;= B, A &gt; B, A &gt;= B, A &amp;&amp; B, A || B, !A
-</pre></div>
-</div>
-<p>Each A and B is a number or string or a variable reference like $a or
-${abc}, or A or B can be another Boolean expression.</p>
-<p>If a variable is used it can produce a number when evaluated, like an
-<a class="reference internal" href="variable.html"><em>equal-style variable</em></a>.  Or it can produce a string,
-like an <a class="reference internal" href="variable.html"><em>index-style variable</em></a>.  For an individual
+contain alphanumeric characters or underscores):
+</P>
+<PRE>0.2, 100, 1.0e20, -15.4, etc 
+InP, myString, a123, ab_23_cd, etc 
+</PRE>
+<P>and Boolean operators:
+</P>
+<PRE>A == B, A != B, A < B, A <= B, A > B, A >= B, A && B, A || B, !A 
+</PRE>
+<P>Each A and B is a number or string or a variable reference like $a or
+${abc}, or A or B can be another Boolean expression.
+</P>
+<P>If a variable is used it can produce a number when evaluated, like an
+<A HREF = "variable.html">equal-style variable</A>.  Or it can produce a string,
+like an <A HREF = "variable.html">index-style variable</A>.  For an individual
 Boolean operator, A and B must both be numbers or must both be
-strings.  You cannot compare a number to a string.</p>
-<p>Expressions are evaluated left to right and have the usual C-style
-precedence: the unary logical NOT operator &#8221;!&#8221; has the highest
-precedence, the 4 relational operators &#8220;&lt;&#8221;, &#8220;&lt;=&#8221;, &#8220;&gt;&#8221;, and &#8220;&gt;=&#8221; are
-next; the two remaining relational operators &#8220;==&#8221; and &#8221;!=&#8221; are next;
-then the logical AND operator &#8220;&amp;&amp;&#8221;; and finally the logical OR
-operator &#8220;||&#8221; has the lowest precedence.  Parenthesis can be used to
+strings.  You cannot compare a number to a string.  
+</P>
+<P>Expressions are evaluated left to right and have the usual C-style
+precedence: the unary logical NOT operator "!" has the highest
+precedence, the 4 relational operators "<", "<=", ">", and ">=" are
+next; the two remaining relational operators "==" and "!=" are next;
+then the logical AND operator "&&"; and finally the logical OR
+operator "||" has the lowest precedence.  Parenthesis can be used to
 group one or more portions of an expression and/or enforce a different
-order of evaluation than what would occur with the default precedence.</p>
-<p>When the 6 relational operators (first 6 in list above) compare 2
+order of evaluation than what would occur with the default precedence.
+</P>
+<P>When the 6 relational operators (first 6 in list above) compare 2
 numbers, they return either a 1.0 or 0.0 depending on whether the
 relationship between A and B is TRUE or FALSE.  When the 6 relational
 operators compare 2 strings, they also return a 1.0 or 0.0 for TRUE or
-FALSE, but the comparison is done by the C function strcmp().</p>
-<p>When the 3 logical operators (last 3 in list above) compare 2 numbers,
+FALSE, but the comparison is done by the C function strcmp().
+</P>
+<P>When the 3 logical operators (last 3 in list above) compare 2 numbers,
 they also return either a 1.0 or 0.0 depending on whether the
 relationship between A and B is TRUE or FALSE (or just A).  The
 logical AND operator will return 1.0 if both its arguments are
@@ -285,83 +176,19 @@ non-zero, else it returns 0.0.  The logical OR operator will return
 1.0 if either of its arguments is non-zero, else it returns 0.0.  The
 logical NOT operator returns 1.0 if its argument is 0.0, else it
 returns 0.0.  The 3 logical operators can only be used to operate on
-numbers, not on strings.</p>
-<p>The overall Boolean expression produces a TRUE result if the result is
-non-zero.  If the result is zero, the expression result is FALSE.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="variable.html"><em>variable</em></a>, <a class="reference internal" href="print.html"><em>print</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+numbers, not on strings.
+</P>
+<P>The overall Boolean expression produces a TRUE result if the result is
+non-zero.  If the result is zero, the expression result is FALSE.
+</P>
+<HR>
 
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+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "variable.html">variable</A>, <A HREF = "print.html">print</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/improper_class2.html b/doc/improper_class2.html
index 38d270f59d..da32179c3d 100644
--- a/doc/improper_class2.html
+++ b/doc/improper_class2.html
@@ -1,293 +1,131 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="improper-style-class2-command">
-<span id="index-0"></span><h1>improper_style class2 command<a class="headerlink" href="#improper-style-class2-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="improper-style-class2-omp-command">
-<h1>improper_style class2/omp command<a class="headerlink" href="#improper-style-class2-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>improper_style class2
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>improper_style class2
+
+
+<HR>
+
+<H3>improper_style class2 command 
+</H3>
+<H3>improper_style class2/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>improper_style class2 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>improper_style class2
 improper_coeff 1 100.0 0
-improper_coeff * aa 0.0 0.0 0.0 115.06 130.01 115.06
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>class2</em> improper style uses the potential</p>
-<img alt="_images/improper_class2.jpg" class="align-center" src="_images/improper_class2.jpg" />
-<p>where Ei is the improper term and Eaa is an angle-angle term.  The 3 X
-terms in Ei are an average over 3 out-of-plane angles.</p>
-<p>The 4 atoms in an improper quadruplet (listed in the data file read by
-the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command) are ordered I,J,K,L.  X_IJKL
+improper_coeff * aa 0.0 0.0 0.0 115.06 130.01 115.06 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>class2</I> improper style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/improper_class2.jpg">
+</CENTER>
+<P>where Ei is the improper term and Eaa is an angle-angle term.  The 3 X
+terms in Ei are an average over 3 out-of-plane angles.
+</P>
+<P>The 4 atoms in an improper quadruplet (listed in the data file read by
+the <A HREF = "read_data.html">read_data</A> command) are ordered I,J,K,L.  X_IJKL
 refers to the angle between the plane of I,J,K and the plane of J,K,L,
 and the bond JK lies in both planes.  Similarly for X_KJLI and X_LJIK.
 Note that atom J appears in the common bonds (JI, JK, JL) of all 3 X
 terms.  Thus J (the 2nd atom in the quadruplet) is the atom of
-symmetry in the 3 X angles.</p>
-<p>The subscripts on the various theta&#8217;s refer to different combinations
+symmetry in the 3 X angles.
+</P>
+<P>The subscripts on the various theta's refer to different combinations
 of 3 atoms (I,J,K,L) used to form a particular angle.  E.g. Theta_IJL
 is the angle formed by atoms I,J,L with J in the middle.  Theta1,
 theta2, theta3 are the equilibrium positions of those angles.  Again,
 atom J (the 2nd atom in the quadruplet) is the atom of symmetry in the
-theta angles, since it is always the center atom.</p>
-<p>Since atom J is the atom of symmetry, normally the bonds J-I, J-K, J-L
+theta angles, since it is always the center atom.
+</P>
+<P>Since atom J is the atom of symmetry, normally the bonds J-I, J-K, J-L
 would exist for an improper to be defined between the 4 atoms, but
-this is not required.</p>
-<p>See <a class="reference internal" href="pair_modify.html#sun"><span>(Sun)</span></a> for a description of the COMPASS class2 force field.</p>
-<p>Coefficients for the Ei and Eaa formulas must be defined for each
-improper type via the <a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a> command as
+this is not required.
+</P>
+<P>See <A HREF = "#Sun">(Sun)</A> for a description of the COMPASS class2 force field.
+</P>
+<P>Coefficients for the Ei and Eaa formulas must be defined for each
+improper type via the <A HREF = "improper_coeff.html">improper_coeff</A> command as
 in the example above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands.</p>
-<p>These are the 2 coefficients for the Ei formula:</p>
-<ul class="simple">
-<li>K (energy/radian^2)</li>
-<li>X0 (degrees)</li>
-</ul>
-<p>X0 is specified in degrees, but LAMMPS converts it to radians
-internally; hence the units of K are in energy/radian^2.</p>
-<p>For the Eaa formula, each line in a
-<a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a> command in the input script lists
-7 coefficients, the first of which is &#8220;aa&#8221; to indicate they are
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands.
+</P>
+<P>These are the 2 coefficients for the Ei formula:
+</P>
+<UL><LI>K (energy/radian^2)
+<LI>X0 (degrees) 
+</UL>
+<P>X0 is specified in degrees, but LAMMPS converts it to radians
+internally; hence the units of K are in energy/radian^2.
+</P>
+<P>For the Eaa formula, each line in a
+<A HREF = "improper_coeff.html">improper_coeff</A> command in the input script lists
+7 coefficients, the first of which is "aa" to indicate they are
 AngleAngle coefficients.  In a data file, these coefficients should be
-listed under a &#8220;AngleAngle Coeffs&#8221; heading and you must leave out the
-&#8220;aa&#8221;, i.e. only list 6 coefficients after the improper type.</p>
-<ul class="simple">
-<li>aa</li>
-<li>M1 (energy/distance)</li>
-<li>M2 (energy/distance)</li>
-<li>M3 (energy/distance)</li>
-<li>theta1 (degrees)</li>
-<li>theta2 (degrees)</li>
-<li>theta3 (degrees)</li>
-</ul>
-<p>The theta values are specified in degrees, but LAMMPS converts them to
-radians internally; hence the units of M are in energy/radian^2.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+listed under a "AngleAngle Coeffs" heading and you must leave out the
+"aa", i.e. only list 6 coefficients after the improper type.
+</P>
+<UL><LI>aa
+<LI>M1 (energy/distance)
+<LI>M2 (energy/distance)
+<LI>M3 (energy/distance)
+<LI>theta1 (degrees)
+<LI>theta2 (degrees)
+<LI>theta3 (degrees) 
+</UL>
+<P>The theta values are specified in degrees, but LAMMPS converts them to
+radians internally; hence the units of M are in energy/radian^2.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This improper style can only be used if LAMMPS was built with the
-CLASS2 package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
-section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="sun"><strong>(Sun)</strong> Sun, J Phys Chem B 102, 7338-7364 (1998).</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
+<P><B>Restrictions:</B>
+</P>
+<P>This improper style can only be used if LAMMPS was built with the
+CLASS2 package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
+section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "improper_coeff.html">improper_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
-           </div>
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+<A NAME = "Sun"></A>
 
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-
-</footer>
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-  
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-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
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-
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-    <script type="text/javascript" src="_static/js/theme.js"></script>
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-</html>
\ No newline at end of file
+<P><B>(Sun)</B> Sun, J Phys Chem B 102, 7338-7364 (1998).
+</P>
+</HTML>
diff --git a/doc/improper_coeff.html b/doc/improper_coeff.html
index 1a082180d6..bd67c5f64d 100644
--- a/doc/improper_coeff.html
+++ b/doc/improper_coeff.html
@@ -1,278 +1,102 @@
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-  <div class="section" id="improper-coeff-command">
-<span id="index-0"></span><h1>improper_coeff command<a class="headerlink" href="#improper-coeff-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>improper_coeff N args
-</pre></div>
-</div>
-<ul class="simple">
-<li>N = improper type (see asterisk form below)</li>
-<li>args = coefficients for one or more improper types</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>improper_coeff 1 300.0 0.0
+
+
+<HR>
+
+<H3>improper_coeff command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>improper_coeff N args 
+</PRE>
+<UL><LI>N = improper type (see asterisk form below)
+<LI>args = coefficients for one or more improper types 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>improper_coeff 1 300.0 0.0
 improper_coeff * 80.2 -1 2
-improper_coeff *4 80.2 -1 2
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Specify the improper force field coefficients for one or more improper
+improper_coeff *4 80.2 -1 2 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Specify the improper force field coefficients for one or more improper
 types.  The number and meaning of the coefficients depends on the
 improper style.  Improper coefficients can also be set in the data
-file read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command or in a restart
-file.</p>
-<p>N can be specified in one of two ways.  An explicit numeric value can
+file read by the <A HREF = "read_data.html">read_data</A> command or in a restart
+file.
+</P>
+<P>N can be specified in one of two ways.  An explicit numeric value can
 be used, as in the 1st example above.  Or a wild-card asterisk can be
 used to set the coefficients for multiple improper types.  This takes
-the form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N = the number of improper
+the form "*" or "*n" or "n*" or "m*n".  If N = the number of improper
 types, then an asterisk with no numeric values means all types from 1
 to N.  A leading asterisk means all types from 1 to n (inclusive).  A
 trailing asterisk means all types from n to N (inclusive).  A middle
-asterisk means all types from m to n (inclusive).</p>
-<p>Note that using an improper_coeff command can override a previous
+asterisk means all types from m to n (inclusive).
+</P>
+<P>Note that using an improper_coeff command can override a previous
 setting for the same improper type.  For example, these commands set
 the coeffs for all improper types, then overwrite the coeffs for just
-improper type 2:</p>
-<div class="highlight-python"><div class="highlight"><pre>improper_coeff * 300.0 0.0
-improper_coeff 2 50.0 0.0
-</pre></div>
-</div>
-<p>A line in a data file that specifies improper coefficients uses the
+improper type 2:
+</P>
+<PRE>improper_coeff * 300.0 0.0
+improper_coeff 2 50.0 0.0 
+</PRE>
+<P>A line in a data file that specifies improper coefficients uses the
 exact same format as the arguments of the improper_coeff command in an
 input script, except that wild-card asterisks should not be used since
 coefficients for all N types must be listed in the file.  For example,
-under the &#8220;Improper Coeffs&#8221; section of a data file, the line that
-corresponds to the 1st example above would be listed as</p>
-<div class="highlight-python"><div class="highlight"><pre>1 300.0 0.0
-</pre></div>
-</div>
-<p>The <a class="reference internal" href="improper_class2.html"><em>improper_style class2</em></a> is an exception to
+under the "Improper Coeffs" section of a data file, the line that
+corresponds to the 1st example above would be listed as
+</P>
+<PRE>1 300.0 0.0 
+</PRE>
+<P>The <A HREF = "improper_class2.html">improper_style class2</A> is an exception to
 this rule, in that an additional argument is used in the input script
 to allow specification of the cross-term coefficients.  See its doc
-page for details.</p>
-<hr class="docutils" />
-<p>Here is an alphabetic list of improper styles defined in LAMMPS.  Click on
+page for details.
+</P>
+<HR>
+
+<P>Here is an alphabetic list of improper styles defined in LAMMPS.  Click on
 the style to display the formula it computes and coefficients
-specified by the associated <a class="reference internal" href=""><em>improper_coeff</em></a> command.</p>
-<p>Note that there are also additional improper styles submitted by users
+specified by the associated <A HREF = "improper_coeff.html">improper_coeff</A> command.
+</P>
+<P>Note that there are also additional improper styles submitted by users
 which are included in the LAMMPS distribution.  The list of these with
 links to the individual styles are given in the improper section of
-<a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
-<ul class="simple">
-<li><a class="reference internal" href="improper_none.html"><em>improper_style none</em></a> - turn off improper interactions</li>
-<li><a class="reference internal" href="improper_hybrid.html"><em>improper_style hybrid</em></a> - define multiple styles of improper interactions</li>
-<li><a class="reference internal" href="improper_class2.html"><em>improper_style class2</em></a> - COMPASS (class 2) improper</li>
-<li><a class="reference internal" href="improper_cvff.html"><em>improper_style cvff</em></a> - CVFF improper</li>
-<li><a class="reference internal" href="improper_harmonic.html"><em>improper_style harmonic</em></a> - harmonic improper</li>
-<li><a class="reference internal" href="improper_umbrella.html"><em>improper_style umbrella</em></a> - DREIDING improper</li>
-</ul>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command must come after the simulation box is defined by a
-<a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>, or
-<a class="reference internal" href="create_box.html"><em>create_box</em></a> command.</p>
-<p>An improper style must be defined before any improper coefficients are
-set, either in the input script or in a data file.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="improper_style.html"><em>improper_style</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+<A HREF = "Section_commands.html#cmd_5">this page</A>.
+</P>
+<UL><LI><A HREF = "improper_none.html">improper_style none</A> - turn off improper interactions
+<LI><A HREF = "improper_hybrid.html">improper_style hybrid</A> - define multiple styles of improper interactions 
+</UL>
+<UL><LI><A HREF = "improper_class2.html">improper_style class2</A> - COMPASS (class 2) improper
+<LI><A HREF = "improper_cvff.html">improper_style cvff</A> - CVFF improper
+<LI><A HREF = "improper_harmonic.html">improper_style harmonic</A> - harmonic improper
+<LI><A HREF = "improper_umbrella.html">improper_style umbrella</A> - DREIDING improper 
+</UL>
+<HR>
 
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\ No newline at end of file
+<P><B>Restrictions:</B>
+</P>
+<P>This command must come after the simulation box is defined by a
+<A HREF = "read_data.html">read_data</A>, <A HREF = "read_restart.html">read_restart</A>, or
+<A HREF = "create_box.html">create_box</A> command.
+</P>
+<P>An improper style must be defined before any improper coefficients are
+set, either in the input script or in a data file.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "improper_style.html">improper_style</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/improper_cossq.html b/doc/improper_cossq.html
index 0c239479d8..6bdb36927c 100644
--- a/doc/improper_cossq.html
+++ b/doc/improper_cossq.html
@@ -1,265 +1,95 @@
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-  <div class="section" id="improper-style-cossq-command">
-<span id="index-0"></span><h1>improper_style cossq command<a class="headerlink" href="#improper-style-cossq-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="improper-style-cossq-omp-command">
-<h1>improper_style cossq/omp command<a class="headerlink" href="#improper-style-cossq-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>improper_style cossq
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>improper_style cossq
-improper_coeff 1 4.0 0.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>cossq</em> improper style uses the potential</p>
-<img alt="_images/improper_cossq.jpg" class="align-center" src="_images/improper_cossq.jpg" />
-<p>where x is the improper angle, x0 is its equilibrium value, and K is a
-prefactor.</p>
-<p>If the 4 atoms in an improper quadruplet (listed in the data file read
-by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command) are ordered I,J,K,L then X
+
+
+<HR>
+
+<H3>improper_style cossq command 
+</H3>
+<H3>improper_style cossq/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>improper_style cossq 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>improper_style cossq
+improper_coeff 1 4.0 0.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>cossq</I> improper style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/improper_cossq.jpg">
+</CENTER>
+<P>where x is the improper angle, x0 is its equilibrium value, and K is a
+prefactor.  
+</P>
+<P>If the 4 atoms in an improper quadruplet (listed in the data file read
+by the <A HREF = "read_data.html">read_data</A> command) are ordered I,J,K,L then X
 is the angle between the plane of I,J,K and the plane of J,K,L.
 Alternatively, you can think of atoms J,K,L as being in a plane, and
 atom I above the plane, and X as a measure of how far out-of-plane I
-is with respect to the other 3 atoms.</p>
-<p>Note that defining 4 atoms to interact in this way, does not mean that
+is with respect to the other 3 atoms.
+</P>
+<P>Note that defining 4 atoms to interact in this way, does not mean that
 bonds necessarily exist between I-J, J-K, or K-L, as they would in a
 linear dihedral.  Normally, the bonds I-J, I-K, I-L would exist for an
-improper to be defined between the 4 atoms.</p>
-<p>The following coefficients must be defined for each improper type via
-the <a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a> command as in the example
+improper to be defined between the 4 atoms.
+</P>
+<P>The following coefficients must be defined for each improper type via
+the <A HREF = "improper_coeff.html">improper_coeff</A> command as in the example
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands:</p>
-<ul class="simple">
-<li>K (energy/radian^2)</li>
-<li>X0 (degrees)</li>
-</ul>
-<p>X0 is specified in degrees, but LAMMPS converts it to radians
-internally; hence the units of K are in energy/radian^2.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands:
+</P>
+<UL><LI>K (energy/radian^2)
+<LI>X0 (degrees) 
+</UL>
+<P>X0 is specified in degrees, but LAMMPS converts it to radians
+internally; hence the units of K are in energy/radian^2.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This improper style can only be used if LAMMPS was built with the
-USER-MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
-section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
-
-           </div>
-          </div>
-          <footer>
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-    <p>
-        &copy; Copyright .
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\ No newline at end of file
+<P><B>Restrictions:</B>
+</P>
+<P>This improper style can only be used if LAMMPS was built with the
+USER-MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
+section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "improper_coeff.html">improper_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/improper_cvff.html b/doc/improper_cvff.html
index 9bd64346af..b437e7c029 100644
--- a/doc/improper_cvff.html
+++ b/doc/improper_cvff.html
@@ -1,262 +1,92 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="improper-style-cvff-command">
-<span id="index-0"></span><h1>improper_style cvff command<a class="headerlink" href="#improper-style-cvff-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="improper-style-cvff-omp-command">
-<h1>improper_style cvff/omp command<a class="headerlink" href="#improper-style-cvff-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>improper_style cvff
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>improper_style cvff
-improper_coeff 1 80.0 -1 4
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>cvff</em> improper style uses the potential</p>
-<img alt="_images/improper_cvff.jpg" class="align-center" src="_images/improper_cvff.jpg" />
-<p>where phi is the improper dihedral angle.</p>
-<p>If the 4 atoms in an improper quadruplet (listed in the data file read
-by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command) are ordered I,J,K,L then
+
+
+<HR>
+
+<H3>improper_style cvff command 
+</H3>
+<H3>improper_style cvff/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>improper_style cvff 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>improper_style cvff
+improper_coeff 1 80.0 -1 4 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>cvff</I> improper style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/improper_cvff.jpg">
+</CENTER>
+<P>where phi is the improper dihedral angle.
+</P>
+<P>If the 4 atoms in an improper quadruplet (listed in the data file read
+by the <A HREF = "read_data.html">read_data</A> command) are ordered I,J,K,L then
 the improper dihedral angle is between the plane of I,J,K and the
 plane of J,K,L.  Note that because this is effectively a dihedral
 angle, the formula for this improper style is the same as for
-<a class="reference internal" href="dihedral_harmonic.html"><em>dihedral_style harmonic</em></a>.</p>
-<p>Note that defining 4 atoms to interact in this way, does not mean that
+<A HREF = "dihedral_harmonic.html">dihedral_style harmonic</A>.
+</P>
+<P>Note that defining 4 atoms to interact in this way, does not mean that
 bonds necessarily exist between I-J, J-K, or K-L, as they would in a
 linear dihedral.  Normally, the bonds I-J, I-K, I-L would exist for an
-improper to be defined between the 4 atoms.</p>
-<p>The following coefficients must be defined for each improper type via
-the <a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a> command as in the example
+improper to be defined between the 4 atoms.
+</P>
+<P>The following coefficients must be defined for each improper type via
+the <A HREF = "improper_coeff.html">improper_coeff</A> command as in the example
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands:</p>
-<ul class="simple">
-<li>K (energy)</li>
-<li>d (+1 or -1)</li>
-<li>n (0,1,2,3,4,6)</li>
-</ul>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands:
+</P>
+<UL><LI>K (energy)
+<LI>d (+1 or -1)
+<LI>n (0,1,2,3,4,6) 
+</UL>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This improper style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
-
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-          </div>
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\ No newline at end of file
+<P><B>Restrictions:</B>
+</P>
+<P>This improper style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "improper_coeff.html">improper_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/improper_fourier.html b/doc/improper_fourier.html
index a3f8557fec..5b3478deb5 100644
--- a/doc/improper_fourier.html
+++ b/doc/improper_fourier.html
@@ -1,258 +1,87 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="improper-style-fourier-command">
-<span id="index-0"></span><h1>improper_style fourier command<a class="headerlink" href="#improper-style-fourier-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="improper-style-fourier-omp-command">
-<h1>improper_style fourier/omp command<a class="headerlink" href="#improper-style-fourier-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>improper_style fourier
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>improper_style fourier
-improper_coeff 1 100.0 180.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>fourier</em> improper style uses the following potential:</p>
-<img alt="_images/improper_fourier.jpg" class="align-center" src="_images/improper_fourier.jpg" />
-<p>where K is the force constant and omega is the angle between the IL
-axis and the IJK plane:</p>
-<img alt="_images/umbrella.jpg" class="align-center" src="_images/umbrella.jpg" />
-<p>If all parameter (see bellow) is not zero, the all the three possible angles will taken in account.</p>
-<p>The following coefficients must be defined for each improper type via
-the <a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a> command as in the example
+
+
+<HR>
+
+<H3>improper_style fourier command 
+</H3>
+<H3>improper_style fourier/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>improper_style fourier 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>improper_style fourier
+improper_coeff 1 100.0 180.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>fourier</I> improper style uses the following potential:
+</P>
+<CENTER><IMG SRC = "Eqs/improper_fourier.jpg">
+</CENTER>
+<P>where K is the force constant and omega is the angle between the IL
+axis and the IJK plane:
+</P>
+<CENTER><IMG SRC = "Eqs/umbrella.jpg">
+</CENTER>
+<P>If all parameter (see bellow) is not zero, the all the three possible angles will taken in account.
+</P>
+<P>The following coefficients must be defined for each improper type via
+the <A HREF = "improper_coeff.html">improper_coeff</A> command as in the example
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands:</p>
-<ul class="simple">
-<li>K (energy)</li>
-<li>C0 (real)</li>
-<li>C1 (real)</li>
-<li>C2 (real)</li>
-<li>all  (integer &gt;= 0)</li>
-</ul>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands:
+</P>
+<UL><LI>K (energy)
+<LI>C0 (real)
+<LI>C1 (real)
+<LI>C2 (real)
+<LI>all  (integer >= 0) 
+</UL>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This angle style can only be used if LAMMPS was built with the
-USER_MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
-section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
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+<P><B>Restrictions:</B>
+</P>
+<P>This angle style can only be used if LAMMPS was built with the
+USER_MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> 
+section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "improper_coeff.html">improper_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/improper_harmonic.html b/doc/improper_harmonic.html
index 0bbb8c21c1..771d27faaa 100644
--- a/doc/improper_harmonic.html
+++ b/doc/improper_harmonic.html
@@ -1,267 +1,97 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="improper-style-harmonic-command">
-<span id="index-0"></span><h1>improper_style harmonic command<a class="headerlink" href="#improper-style-harmonic-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="improper-style-harmonic-kk-command">
-<h1>improper_style harmonic/kk command<a class="headerlink" href="#improper-style-harmonic-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="improper-style-harmonic-omp-command">
-<h1>improper_style harmonic/omp command<a class="headerlink" href="#improper-style-harmonic-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>improper_style harmonic
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>improper_style harmonic
-improper_coeff 1 100.0 0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>harmonic</em> improper style uses the potential</p>
-<img alt="_images/improper_harmonic.jpg" class="align-center" src="_images/improper_harmonic.jpg" />
-<p>where X is the improper angle, X0 is its equilibrium value, and K is a
-prefactor.  Note that the usual 1/2 factor is included in K.</p>
-<p>If the 4 atoms in an improper quadruplet (listed in the data file read
-by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command) are ordered I,J,K,L then X
+
+
+<HR>
+
+<H3>improper_style harmonic command 
+</H3>
+<H3>improper_style harmonic/kk command 
+</H3>
+<H3>improper_style harmonic/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>improper_style harmonic 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>improper_style harmonic
+improper_coeff 1 100.0 0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>harmonic</I> improper style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/improper_harmonic.jpg">
+</CENTER>
+<P>where X is the improper angle, X0 is its equilibrium value, and K is a
+prefactor.  Note that the usual 1/2 factor is included in K.
+</P>
+<P>If the 4 atoms in an improper quadruplet (listed in the data file read
+by the <A HREF = "read_data.html">read_data</A> command) are ordered I,J,K,L then X
 is the angle between the plane of I,J,K and the plane of J,K,L.
 Alternatively, you can think of atoms J,K,L as being in a plane, and
 atom I above the plane, and X as a measure of how far out-of-plane I
-is with respect to the other 3 atoms.</p>
-<p>Note that defining 4 atoms to interact in this way, does not mean that
+is with respect to the other 3 atoms.
+</P>
+<P>Note that defining 4 atoms to interact in this way, does not mean that
 bonds necessarily exist between I-J, J-K, or K-L, as they would in a
 linear dihedral.  Normally, the bonds I-J, I-K, I-L would exist for an
-improper to be defined between the 4 atoms.</p>
-<p>The following coefficients must be defined for each improper type via
-the <a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a> command as in the example
+improper to be defined between the 4 atoms.
+</P>
+<P>The following coefficients must be defined for each improper type via
+the <A HREF = "improper_coeff.html">improper_coeff</A> command as in the example
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands:</p>
-<ul class="simple">
-<li>K (energy/radian^2)</li>
-<li>X0 (degrees)</li>
-</ul>
-<p>X0 is specified in degrees, but LAMMPS converts it to radians
-internally; hence the units of K are in energy/radian^2.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands:
+</P>
+<UL><LI>K (energy/radian^2)
+<LI>X0 (degrees) 
+</UL>
+<P>X0 is specified in degrees, but LAMMPS converts it to radians
+internally; hence the units of K are in energy/radian^2.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This improper style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
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\ No newline at end of file
+<P><B>Restrictions:</B>
+</P>
+<P>This improper style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "improper_coeff.html">improper_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/improper_hybrid.html b/doc/improper_hybrid.html
index 8f8211050d..c0903b607f 100644
--- a/doc/improper_hybrid.html
+++ b/doc/improper_hybrid.html
@@ -1,251 +1,75 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="improper-style-hybrid-command">
-<span id="index-0"></span><h1>improper_style hybrid command<a class="headerlink" href="#improper-style-hybrid-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>improper_style hybrid style1 style2 ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>style1,style2 = list of one or more improper styles</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>improper_style hybrid harmonic helix
+
+
+<HR>
+
+<H3>improper_style hybrid command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>improper_style hybrid style1 style2 ... 
+</PRE>
+<UL><LI>style1,style2 = list of one or more improper styles 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>improper_style hybrid harmonic helix
 improper_coeff 1 harmonic 120.0 30
-improper_coeff 2 cvff 20.0 -1 2
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>hybrid</em> style enables the use of multiple improper styles in one
+improper_coeff 2 cvff 20.0 -1 2 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>hybrid</I> style enables the use of multiple improper styles in one
 simulation.  An improper style is assigned to each improper type.  For
 example, impropers in a polymer flow (of improper type 1) could be
-computed with a <em>harmonic</em> potential and impropers in the wall
-boundary (of improper type 2) could be computed with a <em>cvff</em>
+computed with a <I>harmonic</I> potential and impropers in the wall
+boundary (of improper type 2) could be computed with a <I>cvff</I>
 potential.  The assignment of improper type to style is made via the
-<a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a> command or in the data file.</p>
-<p>In the improper_coeff command, the first coefficient sets the improper
+<A HREF = "improper_coeff.html">improper_coeff</A> command or in the data file.
+</P>
+<P>In the improper_coeff command, the first coefficient sets the improper
 style and the remaining coefficients are those appropriate to that
 style.  In the example above, the 2 improper_coeff commands would set
-impropers of improper type 1 to be computed with a <em>harmonic</em>
+impropers of improper type 1 to be computed with a <I>harmonic</I>
 potential with coefficients 120.0, 30 for K, X0.  Improper type 2
-would be computed with a <em>cvff</em> potential with coefficients 20.0, -1,
-2 for K, d, n.</p>
-<p>If the improper <em>class2</em> potential is one of the hybrid styles, it
+would be computed with a <I>cvff</I> potential with coefficients 20.0, -1,
+2 for K, d, n.
+</P>
+<P>If the improper <I>class2</I> potential is one of the hybrid styles, it
 requires additional AngleAngle coefficients be specified in the data
-file.  These lines must also have an additional &#8220;class2&#8221; argument
+file.  These lines must also have an additional "class2" argument
 added after the improper type.  For improper types which are assigned
-to other hybrid styles, use the style name (e.g. &#8220;harmonic&#8221;)
+to other hybrid styles, use the style name (e.g. "harmonic")
 appropriate to that style.  The AngleAngle coeffs for that improper
-type will then be ignored.</p>
-<p>An improper style of <em>none</em> can be specified as the 2nd argument to
+type will then be ignored.
+</P>
+<P>An improper style of <I>none</I> can be specified as the 2nd argument to
 the improper_coeff command, if you desire to turn off certain improper
-types.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This improper style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
-<p>Unlike other improper styles, the hybrid improper style does not store
-improper coefficient info for individual sub-styles in a <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Thus when retarting a simulation from a
-restart file, you need to re-specify improper_coeff commands.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+types.
+</P>
+<HR>
 
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\ No newline at end of file
+<P><B>Restrictions:</B>
+</P>
+<P>This improper style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+</P>
+<P>Unlike other improper styles, the hybrid improper style does not store
+improper coefficient info for individual sub-styles in a <A HREF = "restart.html">binary
+restart files</A>.  Thus when retarting a simulation from a
+restart file, you need to re-specify improper_coeff commands.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "improper_coeff.html">improper_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/improper_none.html b/doc/improper_none.html
index d19a069bb5..bfd664f385 100644
--- a/doc/improper_none.html
+++ b/doc/improper_none.html
@@ -1,218 +1,34 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="improper-style-none-command">
-<span id="index-0"></span><h1>improper_style none command<a class="headerlink" href="#improper-style-none-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>improper_style none
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>improper_style none
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Using an improper style of none means improper forces are not
+
+
+<HR>
+
+<H3>improper_style none command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>improper_style none 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>improper_style none 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Using an improper style of none means improper forces are not
 computed, even if quadruplets of improper atoms were listed in the
-data file read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-<p><strong>Related commands:</strong> none</p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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-           </div>
-          </div>
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+data file read by the <A HREF = "read_data.html">read_data</A> command.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B> none
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diff --git a/doc/improper_ring.html b/doc/improper_ring.html
index 956c16fa9a..9e1ab3c26a 100644
--- a/doc/improper_ring.html
+++ b/doc/improper_ring.html
@@ -1,270 +1,102 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="improper-style-ring-command">
-<span id="index-0"></span><h1>improper_style ring command<a class="headerlink" href="#improper-style-ring-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="improper-style-ring-omp-command">
-<h1>improper_style ring/omp command<a class="headerlink" href="#improper-style-ring-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>improper_style ring
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>improper_style ring
-improper_coeff 1 8000 70.5
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>ring</em> improper style uses the potential</p>
-<img alt="_images/improper_ring.jpg" class="align-center" src="_images/improper_ring.jpg" />
-<p>where K is a prefactor, theta is the angle formed by the atoms
-specified by (i,j,k,l) indices and theta0 its equilibrium value.</p>
-<p>If the 4 atoms in an improper quadruplet (listed in the data file read
-by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command) are ordered i,j,k,l then
-theta_*ijl* is the angle between atoms i,j and l, theta_*ijk* is the
-angle between atoms i,j and k, theta_*kjl* is the angle between atoms
-j,k, and l.</p>
-<p>The &#8220;ring&#8221; improper style implements the improper potential introduced
-by Destree et al., in Equation (9) of <a class="reference internal" href="#destree"><span>(Destree)</span></a>.  This
+
+
+<HR>
+
+<H3>improper_style ring command 
+</H3>
+<H3>improper_style ring/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>improper_style ring 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>improper_style ring
+improper_coeff 1 8000 70.5 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>ring</I> improper style uses the potential
+</P>
+<CENTER><IMG SRC = "Eqs/improper_ring.jpg">
+</CENTER>
+<P>where K is a prefactor, theta is the angle formed by the atoms
+specified by (i,j,k,l) indices and theta0 its equilibrium value.
+</P>
+<P>If the 4 atoms in an improper quadruplet (listed in the data file read
+by the <A HREF = "read_data.html">read_data</A> command) are ordered i,j,k,l then
+theta_<I>ijl</I> is the angle between atoms i,j and l, theta_<I>ijk</I> is the
+angle between atoms i,j and k, theta_<I>kjl</I> is the angle between atoms
+j,k, and l.
+</P>
+<P>The "ring" improper style implements the improper potential introduced
+by Destree et al., in Equation (9) of <A HREF = "#Destree">(Destree)</A>.  This
 potential does not affect small amplitude vibrations but is used in an
 ad-hoc way to prevent the onset of accidentially large amplitude
 fluctuations leading to the occurrence of a planar conformation of the
 three bonds i-j, j-k and j-l, an intermediate conformation toward the
-chiral inversion of a methine carbon.  In the &#8220;Impropers&#8221; section of
+chiral inversion of a methine carbon.  In the "Impropers" section of
 data file four atoms: i, j, k and l are specified with i,j and l lying
-on the backbone of the chain and k specifying the chirality of j.</p>
-<p>The following coefficients must be defined for each improper type via
-the <a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a> command as in the example
+on the backbone of the chain and k specifying the chirality of j.
+</P>
+<P>The following coefficients must be defined for each improper type via
+the <A HREF = "improper_coeff.html">improper_coeff</A> command as in the example
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands:</p>
-<ul class="simple">
-<li>K (energy/radian^2)</li>
-<li>theta0 (degrees)</li>
-</ul>
-<p>theta0 is specified in degrees, but LAMMPS converts it to radians
-internally; hence the units of K are in energy/radian^2.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands:
+</P>
+<UL><LI>K (energy/radian^2)
+<LI>theta0 (degrees) 
+</UL>
+<P>theta0 is specified in degrees, but LAMMPS converts it to radians
+internally; hence the units of K are in energy/radian^2.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This improper style can only be used if LAMMPS was built with the
-USER-MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
-section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a></p>
-<p id="destree"><strong>(Destree)</strong> M. Destree, F. Laupretre, A. Lyulin, and J.-P.  Ryckaert,
-J Chem Phys, 112, 9632 (2000).</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
+<P><B>Restrictions:</B>
+</P>
+<P>This improper style can only be used if LAMMPS was built with the
+USER-MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
+section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "improper_coeff.html">improper_coeff</A>
+</P>
+<A NAME = "Destree"></A>
 
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\ No newline at end of file
+<P><B>(Destree)</B> M. Destree, F. Laupretre, A. Lyulin, and J.-P.  Ryckaert,
+J Chem Phys, 112, 9632 (2000).
+</P>
+</HTML>
diff --git a/doc/improper_style.html b/doc/improper_style.html
index 96ed401e22..c7deed3da6 100644
--- a/doc/improper_style.html
+++ b/doc/improper_style.html
@@ -1,278 +1,99 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="improper-style-command">
-<span id="index-0"></span><h1>improper_style command<a class="headerlink" href="#improper-style-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>improper_style style
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>none</em> or <em>hybrid</em> or <em>class2</em> or <em>cvff</em> or <em>harmonic</em></li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>improper_style harmonic
+
+
+<HR>
+
+<H3>improper_style command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>improper_style style 
+</PRE>
+<UL><LI>style = <I>none</I> or <I>hybrid</I> or <I>class2</I> or <I>cvff</I> or <I>harmonic</I> 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>improper_style harmonic
 improper_style cvff
-improper_style hybrid cvff harmonic
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Set the formula(s) LAMMPS uses to compute improper interactions
+improper_style hybrid cvff harmonic 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Set the formula(s) LAMMPS uses to compute improper interactions
 between quadruplets of atoms, which remain in force for the duration
 of the simulation.  The list of improper quadruplets is read in by a
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A> command
 from a data or restart file.  Note that the ordering of the 4 atoms in
 an improper quadruplet determines the the definition of the improper
 angle used in the formula for each style.  See the doc pages of
-individual styles for details.</p>
-<p>Hybrid models where impropers are computed using different improper
-potentials can be setup using the <em>hybrid</em> improper style.</p>
-<p>The coefficients associated with an improper style can be specified in
-a data or restart file or via the <a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a>
-command.</p>
-<p>All improper potentials store their coefficient data in binary restart
+individual styles for details.
+</P>
+<P>Hybrid models where impropers are computed using different improper
+potentials can be setup using the <I>hybrid</I> improper style.
+</P>
+<P>The coefficients associated with an improper style can be specified in
+a data or restart file or via the <A HREF = "improper_coeff.html">improper_coeff</A>
+command.
+</P>
+<P>All improper potentials store their coefficient data in binary restart
 files which means improper_style and
-<a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a> commands do not need to be
+<A HREF = "improper_coeff.html">improper_coeff</A> commands do not need to be
 re-specified in an input script that restarts a simulation.  See the
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for details on how to do
-this.  The one exception is that improper_style <em>hybrid</em> only stores
+<A HREF = "read_restart.html">read_restart</A> command for details on how to do
+this.  The one exception is that improper_style <I>hybrid</I> only stores
 the list of sub-styles in the restart file; improper coefficients need
-to be re-specified.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">When both an improper and pair style is defined, the
-<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command often needs to be used to
+to be re-specified.
+</P>
+<P>IMPORTANT NOTE: When both an improper and pair style is defined, the
+<A HREF = "special_bonds.html">special_bonds</A> command often needs to be used to
 turn off (or weight) the pairwise interaction that would otherwise
-exist between a group of 4 bonded atoms.</p>
-</div>
-<hr class="docutils" />
-<p>Here is an alphabetic list of improper styles defined in LAMMPS.
+exist between a group of 4 bonded atoms.
+</P>
+<HR>
+
+<P>Here is an alphabetic list of improper styles defined in LAMMPS.
 Click on the style to display the formula it computes and coefficients
-specified by the associated <a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a>
-command.</p>
-<p>Note that there are also additional improper styles submitted by users
+specified by the associated <A HREF = "improper_coeff.html">improper_coeff</A>
+command.
+</P>
+<P>Note that there are also additional improper styles submitted by users
 which are included in the LAMMPS distribution.  The list of these with
 links to the individual styles are given in the improper section of
-<a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
-<ul class="simple">
-<li><a class="reference internal" href="improper_none.html"><em>improper_style none</em></a> - turn off improper interactions</li>
-<li><a class="reference internal" href="improper_hybrid.html"><em>improper_style hybrid</em></a> - define multiple styles of improper interactions</li>
-<li><a class="reference internal" href="improper_class2.html"><em>improper_style class2</em></a> - COMPASS (class 2) improper</li>
-<li><a class="reference internal" href="improper_cvff.html"><em>improper_style cvff</em></a> - CVFF improper</li>
-<li><a class="reference internal" href="improper_harmonic.html"><em>improper_style harmonic</em></a> - harmonic improper</li>
-<li><a class="reference internal" href="improper_umbrella.html"><em>improper_style umbrella</em></a> - DREIDING improper</li>
-</ul>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>Improper styles can only be set for atom_style choices that allow
-impropers to be defined.</p>
-<p>Most improper styles are part of the MOLECULE package.  They are only
-enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.
+<A HREF = "Section_commands.html#cmd_5">this page</A>.
+</P>
+<UL><LI><A HREF = "improper_none.html">improper_style none</A> - turn off improper interactions
+<LI><A HREF = "improper_hybrid.html">improper_style hybrid</A> - define multiple styles of improper interactions 
+</UL>
+<UL><LI><A HREF = "improper_class2.html">improper_style class2</A> - COMPASS (class 2) improper
+<LI><A HREF = "improper_cvff.html">improper_style cvff</A> - CVFF improper
+<LI><A HREF = "improper_harmonic.html">improper_style harmonic</A> - harmonic improper
+<LI><A HREF = "improper_umbrella.html">improper_style umbrella</A> - DREIDING improper 
+</UL>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>Improper styles can only be set for atom_style choices that allow
+impropers to be defined.
+</P>
+<P>Most improper styles are part of the MOLECULE package.  They are only
+enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
 The doc pages for individual improper potentials tell if it is part of
-a package.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>improper_style none
-</pre></div>
-</div>
-</div>
-</div>
-
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+a package.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "improper_coeff.html">improper_coeff</A>
+</P>
+<P><B>Default:</B>
+</P>
+<PRE>improper_style none 
+</PRE>
+</HTML>
diff --git a/doc/improper_umbrella.html b/doc/improper_umbrella.html
index 737edb0b20..2774452ae0 100644
--- a/doc/improper_umbrella.html
+++ b/doc/improper_umbrella.html
@@ -1,262 +1,97 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="improper-style-umbrella-command">
-<span id="index-0"></span><h1>improper_style umbrella command<a class="headerlink" href="#improper-style-umbrella-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="improper-style-umbrella-omp-command">
-<h1>improper_style umbrella/omp command<a class="headerlink" href="#improper-style-umbrella-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>improper_style umbrella
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>improper_style umbrella
-improper_coeff 1 100.0 180.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>umbrella</em> improper style uses the following potential, which is
+
+
+<HR>
+
+<H3>improper_style umbrella command 
+</H3>
+<H3>improper_style umbrella/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>improper_style umbrella 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>improper_style umbrella
+improper_coeff 1 100.0 180.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>umbrella</I> improper style uses the following potential, which is
 commonly referred to as a classic inversion and used in the
-<a class="reference internal" href="Section_howto.html#howto-4"><span>DREIDING</span></a> force field:</p>
-<img alt="_images/improper_umbrella.jpg" class="align-center" src="_images/improper_umbrella.jpg" />
-<p>where K is the force constant and omega is the angle between the IL
-axis and the IJK plane:</p>
-<img alt="_images/umbrella.jpg" class="align-center" src="_images/umbrella.jpg" />
-<p>If omega0 = 0 the potential term has a minimum for the planar
+<A HREF = "Section_howto.html#howto_4">DREIDING</A> force field:
+</P>
+<CENTER><IMG SRC = "Eqs/improper_umbrella.jpg">
+</CENTER>
+<P>where K is the force constant and omega is the angle between the IL
+axis and the IJK plane:
+</P>
+<CENTER><IMG SRC = "Eqs/umbrella.jpg">
+</CENTER>
+<P>If omega0 = 0 the potential term has a minimum for the planar
 structure.  Otherwise it has two minima at +/- omega0, with a barrier
-in between.</p>
-<p>See <a class="reference internal" href="special_bonds.html#mayo"><span>(Mayo)</span></a> for a description of the DREIDING force field.</p>
-<p>The following coefficients must be defined for each improper type via
-the <a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a> command as in the example
+in between.
+</P>
+<P>See <A HREF = "#Mayo">(Mayo)</A> for a description of the DREIDING force field.
+</P>
+<P>The following coefficients must be defined for each improper type via
+the <A HREF = "improper_coeff.html">improper_coeff</A> command as in the example
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands:</p>
-<ul class="simple">
-<li>K (energy)</li>
-<li>omega0 (degrees)</li>
-</ul>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands:
+</P>
+<UL><LI>K (energy)
+<LI>omega0 (degrees) 
+</UL>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This improper style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="mayo"><strong>(Mayo)</strong> Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909
-(1990),</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
+<P><B>Restrictions:</B>
+</P>
+<P>This improper style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "improper_coeff.html">improper_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
-           </div>
-          </div>
-          <footer>
-  
+<A NAME = "Mayo"></A>
 
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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\ No newline at end of file
+<P><B>(Mayo)</B> Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909
+(1990),
+</P>
+</HTML>
diff --git a/doc/include.html b/doc/include.html
index afbfb798bc..f7ba914eac 100644
--- a/doc/include.html
+++ b/doc/include.html
@@ -1,230 +1,45 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-              <ul>
-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
-           <div itemprop="articleBody">
-            
-  <div class="section" id="include-command">
-<span id="index-0"></span><h1>include command<a class="headerlink" href="#include-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>include file
-</pre></div>
-</div>
-<ul class="simple">
-<li>file = filename of new input script to switch to</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>include newfile
-include in.run2
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command opens a new input script file and begins reading LAMMPS
+
+
+<HR>
+
+<H3>include command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>include file 
+</PRE>
+<UL><LI>file = filename of new input script to switch to 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>include newfile
+include in.run2 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This command opens a new input script file and begins reading LAMMPS
 commands from that file.  When the new file is finished, the original
 file is returned to.  Include files can be nested as deeply as
 desired.  If input script A includes script B, and B includes A, then
-LAMMPS could run for a long time.</p>
-<p>If the filename is a variable (see the <a class="reference internal" href="variable.html"><em>variable</em></a>
+LAMMPS could run for a long time.
+</P>
+<P>If the filename is a variable (see the <A HREF = "variable.html">variable</A>
 command), different processor partitions can run different input
-scripts.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="variable.html"><em>variable</em></a>, <a class="reference internal" href="jump.html"><em>jump</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
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\ No newline at end of file
+scripts.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "variable.html">variable</A>, <A HREF = "jump.html">jump</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/info.html b/doc/info.html
index f7f17e6d85..0a9dec096e 100644
--- a/doc/info.html
+++ b/doc/info.html
@@ -1,261 +1,85 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-  
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-  
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-        
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-  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
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-
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-        
-          
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-              <ul>
-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
-
-          
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-          <div role="navigation" aria-label="breadcrumbs navigation">
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-      
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-      <li class="wy-breadcrumbs-aside">
-        
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-            <a href="Section_commands.html#comm">Commands</a>
-        
-      </li>
-  </ul>
-  <hr/>
-  
-</div>
-          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
-           <div itemprop="articleBody">
-            
-  <div class="section" id="info-command">
-<span id="index-0"></span><h1>info command<a class="headerlink" href="#info-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>info args
-</pre></div>
-</div>
-<dl class="docutils">
-<dt>args = one or more of the following keywords: <em>out</em>, <em>all</em>, <em>system</em>, <em>computes</em>, <em>dumps</em>, <em>fixes</em>, <em>groups</em>, <em>regions</em>, <em>variables</em>, <em>time</em>, or <em>configuration</em></dt>
-<dd><em>out</em> values = <em>screen</em>, <em>log</em>, <em>append</em> filename, <em>overwrite</em> filename:ul</dd>
-</dl>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>info system
+
+
+<HR>
+
+<H3>info command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>info args 
+</PRE>
+<P>args = one or more of the following keywords: <I>out</I>, <I>all</I>, <I>system</I>, <I>computes</I>, <I>dumps</I>, <I>fixes</I>, <I>groups</I>, <I>regions</I>, <I>variables</I>, <I>time</I>, or <I>configuration</I>
+     <I>out</I> values = <I>screen</I>, <I>log</I>, <I>append</I> filename, <I>overwrite</I> filename:ul
+</P>
+<P><B>Examples:</B>
+</P>
+<PRE>info system
 info groups computes variables
 info all out log
-info all out append info.txt
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Print out information about the current internal state of the running
+info all out append info.txt 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Print out information about the current internal state of the running
 LAMMPS process. This can be helpful when debugging or validating
 complex input scripts.  Several output categories are available and
-one or more output category may be requested.</p>
-<p>The <em>out</em> flag controls where the output is sent. It can only be sent
+one or more output category may be requested.
+</P>
+<P>The <I>out</I> flag controls where the output is sent. It can only be sent
 to one target. By default this is the screen, if it is active. The
-<em>log</em> argument selects the log file instead. With the <em>append</em> and
-<em>overwrite</em> option, followed by a filename, the output is written
-to that file, which is either appended to or overwritten, respectively.</p>
-<p>The <em>all</em> flag activates printing all categories listed below.</p>
-<p>The <em>system</em> category prints a general system overview listing.  This
+<I>log</I> argument selects the log file instead. With the <I>append</I> and
+<I>overwrite</I> option, followed by a filename, the output is written
+to that file, which is either appended to or overwritten, respectively.
+</P>
+<P>The <I>all</I> flag activates printing all categories listed below.
+</P>
+<P>The <I>system</I> category prints a general system overview listing.  This
 includes the unit style, atom style, number of atoms, bonds, angles,
 dihedrals, and impropers and the number of the respective types, box
-dimensions and properties, force computing styles and more.</p>
-<p>The <em>computes</em> category prints a list of all currently defined
-computes, their IDs and styles and groups they operate on.</p>
-<p>The <em>dumps</em> category prints a list of all currently active dumps,
-their IDs, styles, filenames, groups, and dump frequencies.</p>
-<p>The <em>fixes</em> category prints a list of all currently defined fixes,
-their IDs and styles and groups they operate on.</p>
-<p>The <em>groups</em> category prints a list of all currently defined groups.</p>
-<p>The <em>regions</em> category prints a list of all currently defined regions,
-their IDs and styles and whether &#8220;inside&#8221; or &#8220;outside&#8221; atoms are
-selected.</p>
-<p>The <em>variables</em> category prints a list of all currently defined
+dimensions and properties, force computing styles and more.
+</P>
+<P>The <I>computes</I> category prints a list of all currently defined
+computes, their IDs and styles and groups they operate on.
+</P>
+<P>The <I>dumps</I> category prints a list of all currently active dumps,
+their IDs, styles, filenames, groups, and dump frequencies.
+</P>
+<P>The <I>fixes</I> category prints a list of all currently defined fixes,
+their IDs and styles and groups they operate on.
+</P>
+<P>The <I>groups</I> category prints a list of all currently defined groups.
+</P>
+<P>The <I>regions</I> category prints a list of all currently defined regions,
+their IDs and styles and whether "inside" or "outside" atoms are
+selected.
+</P>
+<P>The <I>variables</I> category prints a list of all currently defined
 variables, their names, styles, definition and last computed value, if
-available.</p>
-<p>The <em>time</em> category prints the accumulated CPU and wall time for the
-process that writes output (usually MPI rank 0).</p>
-<p>The <em>configuration</em> command prints some information about the LAMMPS
+available.
+</P>
+<P>The <I>time</I> category prints the accumulated CPU and wall time for the
+process that writes output (usually MPI rank 0).
+</P>
+<P>The <I>configuration</I> command prints some information about the LAMMPS
 version and architection and OS it is run on. Where supported, also
 information about the memory consumption provided by the OS is
-reported.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="print.html"><em>print</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The <em>out</em> option has the default <em>screen</em>.</p>
-</div>
-</div>
-
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-          </div>
-          <footer>
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+reported.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "print.html">print</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The <I>out</I> option has the default <I>screen</I>.
+</P>
+</HTML>
diff --git a/doc/jump.html b/doc/jump.html
index c8ac52f235..5fa7246628 100644
--- a/doc/jump.html
+++ b/doc/jump.html
@@ -1,320 +1,136 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-            
-  <div class="section" id="jump-command">
-<span id="index-0"></span><h1>jump command<a class="headerlink" href="#jump-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>jump file label
-</pre></div>
-</div>
-<ul class="simple">
-<li>file = filename of new input script to switch to</li>
-<li>label = optional label within file to jump to</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>jump newfile
+
+
+<HR>
+
+<H3>jump command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>jump file label 
+</PRE>
+<UL><LI>file = filename of new input script to switch to
+<LI>label = optional label within file to jump to 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>jump newfile
 jump in.run2 runloop
-jump SELF runloop
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command closes the current input script file, opens the file with
+jump SELF runloop 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This command closes the current input script file, opens the file with
 the specified name, and begins reading LAMMPS commands from that file.
-Unlike the <a class="reference internal" href="include.html"><em>include</em></a> command, the original file is not
+Unlike the <A HREF = "include.html">include</A> command, the original file is not
 returned to, although by using multiple jump commands it is possible
-to chain from file to file or back to the original file.</p>
-<p>If the word &#8220;SELF&#8221; is used for the filename, then the current input
-script is re-opened and read again.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The SELF option is not guaranteed to work when the
+to chain from file to file or back to the original file.
+</P>
+<P>If the word "SELF" is used for the filename, then the current input
+script is re-opened and read again.
+</P>
+<P>IMPORTANT NOTE: The SELF option is not guaranteed to work when the
 current input script is being read through stdin (standard input),
-e.g.</p>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>lmp_g++ &lt; in.script
-</pre></div>
-</div>
-<p>since the SELF option invokes the C-library rewind() call, which may
+e.g.
+</P>
+<PRE>lmp_g++ < in.script 
+</PRE>
+<P>since the SELF option invokes the C-library rewind() call, which may
 not be supported for stdin on some systems or by some MPI
-implementations.  This can be worked around by using the <a class="reference internal" href="Section_start.html#start-7"><span>-in command-line argument</span></a>, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>lmp_g++ -in in.script
-</pre></div>
-</div>
-<p>or by using the <a class="reference internal" href="Section_start.html#start-7"><span>-var command-line argument</span></a> to pass the script name as a
+implementations.  This can be worked around by using the <A HREF = "Section_start.html#start_7">-in
+command-line argument</A>, e.g.
+</P>
+<PRE>lmp_g++ -in in.script 
+</PRE>
+<P>or by using the <A HREF = "Section_start.html#start_7">-var command-line
+argument</A> to pass the script name as a
 variable to the input script.  In the latter case, a
-<a class="reference internal" href="variable.html"><em>variable</em></a> called &#8220;fname&#8221; could be used in place of
-SELF, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>lmp_g++ -var fname in.script &lt; in.script
-</pre></div>
-</div>
-<p>The 2nd argument to the jump command is optional.  If specified, it is
+<A HREF = "variable.html">variable</A> called "fname" could be used in place of
+SELF, e.g.
+</P>
+<PRE>lmp_g++ -var fname in.script < in.script 
+</PRE>
+<P>The 2nd argument to the jump command is optional.  If specified, it is
 treated as a label and the new file is scanned (without executing
 commands) until the label is found, and commands are executed from
 that point forward.  This can be used to loop over a portion of the
 input script, as in this example.  These commands perform 10 runs,
 each of 10000 steps, and create 10 dump files named file.1, file.2,
-etc.  The <a class="reference internal" href="next.html"><em>next</em></a> command is used to exit the loop after 10
-iterations.  When the &#8220;a&#8221; variable has been incremented for the tenth
-time, it will cause the next jump command to be skipped.</p>
-<div class="highlight-python"><div class="highlight"><pre>variable a loop 10
+etc.  The <A HREF = "next.html">next</A> command is used to exit the loop after 10
+iterations.  When the "a" variable has been incremented for the tenth
+time, it will cause the next jump command to be skipped.
+</P>
+<PRE>variable a loop 10
 label loop
 dump 1 all atom 100 file.$a
 run 10000
 undump 1
 next a
-jump in.lj loop
-</pre></div>
-</div>
-<p>If the jump <em>file</em> argument is a variable, the jump command can be
+jump in.lj loop 
+</PRE>
+<P>If the jump <I>file</I> argument is a variable, the jump command can be
 used to cause different processor partitions to run different input
 scripts.  In this example, LAMMPS is run on 40 processors, with 4
 partitions of 10 procs each.  An in.file containing the example
 variable and jump command will cause each partition to run a different
-simulation.</p>
-<div class="highlight-python"><div class="highlight"><pre>mpirun -np 40 lmp_ibm -partition 4x10 -in in.file
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>variable f world script.1 script.2 script.3 script.4
-jump $f
-</pre></div>
-</div>
-<p>Here is an example of a loop which checks every 1000 steps if the
+simulation.
+</P>
+<PRE>mpirun -np 40 lmp_ibm -partition 4x10 -in in.file 
+</PRE>
+<PRE>variable f world script.1 script.2 script.3 script.4
+jump $f 
+</PRE>
+<P>Here is an example of a loop which checks every 1000 steps if the
 system temperature has reached a certain value, and if so, breaks out
 of the loop to finish the run.  Note that any variable could be
 checked, so long as it is current on the timestep when the run
-completes.  As explained on the <a class="reference internal" href="variable.html"><em>variable</em></a> doc page,
-this can be insured by includig the variable in thermodynamic output.</p>
-<div class="highlight-python"><div class="highlight"><pre>variable myTemp equal temp
+completes.  As explained on the <A HREF = "variable.html">variable</A> doc page,
+this can be insured by includig the variable in thermodynamic output.
+</P>
+<PRE>variable myTemp equal temp
 label loop
 variable a loop 1000
 run 1000
-if &quot;${myTemp} &lt; 300.0&quot; then &quot;jump SELF break&quot;
+if "${myTemp} < 300.0" then "jump SELF break"
 next a
 jump SELF loop
 label break
-print &quot;ALL DONE&quot;
-</pre></div>
-</div>
-<p>Here is an example of a double loop which uses the if and
-<a class="reference internal" href=""><em>jump</em></a> commands to break out of the inner loop when a
-condition is met, then continues iterating thru the outer loop.</p>
-<div class="highlight-python"><div class="highlight"><pre>label            loopa
+print "ALL DONE" 
+</PRE>
+<P>Here is an example of a double loop which uses the if and
+<A HREF = "jump.html">jump</A> commands to break out of the inner loop when a
+condition is met, then continues iterating thru the outer loop.
+</P>
+<PRE>label	    loopa
 variable    a loop 5
-  label          loopb
+  label	    loopb
   variable  b loop 5
-  print          &quot;A,B = $a,$b&quot;
+  print	    "A,B = $a,$b"
   run       10000
-  if     &quot;$b &gt; 2&quot; then &quot;jump SELF break&quot;
-  next           b
-  jump           in.script loopb
-label            break
+  if	    "$b > 2" then "jump SELF break"
+  next	    b
+  jump	    in.script loopb
+label	    break
 variable    b delete
-next     a
-jump     SELF loopa
-</pre></div>
-</div>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>If you jump to a file and it does not contain the specified label,
-LAMMPS will come to the end of the file and exit.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="variable.html"><em>variable</em></a>, <a class="reference internal" href="include.html"><em>include</em></a>, <a class="reference internal" href="label.html"><em>label</em></a>,
-<a class="reference internal" href="next.html"><em>next</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
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-      </div>
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-  
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-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
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-        };
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\ No newline at end of file
+next	    a
+jump	    SELF loopa 
+</PRE>
+<P><B>Restrictions:</B>
+</P>
+<P>If you jump to a file and it does not contain the specified label,
+LAMMPS will come to the end of the file and exit.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "variable.html">variable</A>, <A HREF = "include.html">include</A>, <A HREF = "label.html">label</A>,
+<A HREF = "next.html">next</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/kspace_modify.html b/doc/kspace_modify.html
index 0da78a22fc..25693a130d 100644
--- a/doc/kspace_modify.html
+++ b/doc/kspace_modify.html
@@ -1,205 +1,89 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
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-            
-  <div class="section" id="kspace-modify-command">
-<span id="index-0"></span><h1>kspace_modify command<a class="headerlink" href="#kspace-modify-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>kspace_modify keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>one or more keyword/value pairs may be listed</li>
-</ul>
-<pre class="literal-block">
-keyword = <em>mesh</em> or <em>order</em> or <em>order/disp</em> or <em>mix/disp</em> or <em>overlap</em> or <em>minorder</em> or <em>force</em> or <em>gewald</em> or <em>gewald/disp</em> or <em>slab</em> or (nozforce* or <em>compute</em> or <em>cutoff/adjust</em> or <em>fftbench</em> or <em>collective</em> or <em>diff</em> or <em>kmax/ewald</em> or <em>force/disp/real</em> or <em>force/disp/kspace</em> or <em>splittol</em> or <em>disp/auto</em>:l
-  <em>mesh</em> value = x y z
+
+
+<HR>
+
+<H3>kspace_modify command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>kspace_modify keyword value ... 
+</PRE>
+<UL><LI>one or more keyword/value pairs may be listed 
+
+<PRE>keyword = <I>mesh</I> or <I>order</I> or <I>order/disp</I> or <I>mix/disp</I> or <I>overlap</I> or <I>minorder</I> or <I>force</I> or <I>gewald</I> or <I>gewald/disp</I> or <I>slab</I> or (nozforce</I> or <I>compute</I> or <I>cutoff/adjust</I> or <I>fftbench</I> or <I>collective</I> or <I>diff</I> or <I>kmax/ewald</I> or <I>force/disp/real</I> or <I>force/disp/kspace</I> or <I>splittol</I> or <I>disp/auto</I>:l
+  <I>mesh</I> value = x y z
     x,y,z = grid size in each dimension for long-range Coulombics
-  <em>mesh/disp</em> value = x y z
+  <I>mesh/disp</I> value = x y z
     x,y,z = grid size in each dimension for 1/r^6 dispersion
-  <em>order</em> value = N
+  <I>order</I> value = N
     N = extent of Gaussian for PPPM or MSM mapping of charge to grid
-  <em>order/disp</em> value = N
+  <I>order/disp</I> value = N
     N = extent of Gaussian for PPPM mapping of dispersion term to grid
-  <em>mix/disp</em> value = <em>pair</em> or <em>geom</em> or <em>none</em>
-  <em>overlap</em> = <em>yes</em> or <em>no</em> = whether the grid stencil for PPPM is allowed to overlap into more than the nearest-neighbor processor
-  <em>minorder</em> value = M
+  <I>mix/disp</I> value = <I>pair</I> or <I>geom</I> or <I>none</I>
+  <I>overlap</I> = <I>yes</I> or <I>no</I> = whether the grid stencil for PPPM is allowed to overlap into more than the nearest-neighbor processor
+  <I>minorder</I> value = M
     M = min allowed extent of Gaussian when auto-adjusting to minimize grid communication
-  <em>force</em> value = accuracy (force units)
-  <em>gewald</em> value = rinv (1/distance units)
+  <I>force</I> value = accuracy (force units)
+  <I>gewald</I> value = rinv (1/distance units)
     rinv = G-ewald parameter for Coulombics
-  <em>gewald/disp</em> value = rinv (1/distance units)
+  <I>gewald/disp</I> value = rinv (1/distance units)
     rinv = G-ewald parameter for dispersion
-  <em>slab</em> value = volfactor or <em>nozforce</em>
+  <I>slab</I> value = volfactor or <I>nozforce</I>
     volfactor = ratio of the total extended volume used in the
       2d approximation compared with the volume of the simulation domain
-  <em>nozforce</em> turns off kspace forces in the z direction
-  <em>compute</em> value = <em>yes</em> or <em>no</em>
-  <em>cutoff/adjust</em> value = <em>yes</em> or <em>no</em>
-  <em>pressure/scalar</em> value = <em>yes</em> or <em>no</em>
-  <em>fftbench</em> value = <em>yes</em> or <em>no</em>
-  <em>collective</em> value = <em>yes</em> or <em>no</em>
-  <em>diff</em> value = <em>ad</em> or <em>ik</em> = 2 or 4 FFTs for PPPM in smoothed or non-smoothed mode
-  <em>kmax/ewald</em> value = kx ky kz
+  <I>nozforce</I> turns off kspace forces in the z direction
+  <I>compute</I> value = <I>yes</I> or <I>no</I> 
+  <I>cutoff/adjust</I> value = <I>yes</I> or <I>no</I> 
+  <I>pressure/scalar</I> value = <I>yes</I> or <I>no</I> 
+  <I>fftbench</I> value = <I>yes</I> or <I>no</I> 
+  <I>collective</I> value = <I>yes</I> or <I>no</I> 
+  <I>diff</I> value = <I>ad</I> or <I>ik</I> = 2 or 4 FFTs for PPPM in smoothed or non-smoothed mode 
+  <I>kmax/ewald</I> value = kx ky kz 
     kx,ky,kz = number of Ewald sum kspace vectors in each dimension
-  <em>force/disp/real</em> value = accuracy (force units)
-  <em>force/disp/kspace</em> value = accuracy (force units)
-  <em>splittol</em> value = tol
+  <I>force/disp/real</I> value = accuracy (force units)
+  <I>force/disp/kspace</I> value = accuracy (force units)
+  <I>splittol</I> value = tol
     tol = relative size of two eigenvalues (see discussion below)
-  <em>disp/auto</em> value = yes or no
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>kspace_modify mesh 24 24 30 order 6
-kspace_modify slab 3.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Set parameters used by the kspace solvers defined by the
-<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command.  Not all parameters are
-relevant to all kspace styles.</p>
-<p>The <em>mesh</em> keyword sets the grid size for kspace style <em>pppm</em> or
-<em>msm</em>.  In the case of PPPM, this is the FFT mesh, and each dimension
+  <I>disp/auto</I> value = yes or no 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>kspace_modify mesh 24 24 30 order 6
+kspace_modify slab 3.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Set parameters used by the kspace solvers defined by the
+<A HREF = "kspace_style.html">kspace_style</A> command.  Not all parameters are
+relevant to all kspace styles.
+</P>
+<P>The <I>mesh</I> keyword sets the grid size for kspace style <I>pppm</I> or
+<I>msm</I>.  In the case of PPPM, this is the FFT mesh, and each dimension
 must be factorizable into powers of 2, 3, and 5.  In the case of MSM,
 this is the finest scale real-space mesh, and each dimension must be
 factorizable into powers of 2.  When this option is not set, the PPPM
 or MSM solver chooses its own grid size, consistent with the
 user-specified accuracy and pairwise cutoff.  Values for x,y,z of
-0,0,0 unset the option.</p>
-<p>The <em>mesh/disp</em> keyword sets the grid size for kspace style
-<em>pppm/disp</em>.  This is the FFT mesh for long-range dispersion and ach
+0,0,0 unset the option.
+</P>
+<P>The <I>mesh/disp</I> keyword sets the grid size for kspace style
+<I>pppm/disp</I>.  This is the FFT mesh for long-range dispersion and ach
 dimension must be factorizable into powers of 2, 3, and 5.  When this
-option is not set, the PPPM solver chooses its own grid size,
+option is not set, the PPPM solver chooses its own grid size, 
 consistent with the user-specified accuracy and pairwise cutoff.
-Values for x,y,z of 0,0,0 unset the option.</p>
-<p>The <em>order</em> keyword determines how many grid spacings an atom&#8217;s charge
-extends when it is mapped to the grid in kspace style <em>pppm</em> or <em>msm</em>.
+Values for x,y,z of 0,0,0 unset the option.
+</P>
+<P>The <I>order</I> keyword determines how many grid spacings an atom's charge
+extends when it is mapped to the grid in kspace style <I>pppm</I> or <I>msm</I>.
 The default for this parameter is 5 for PPPM and 8 for MSM, which
 means each charge spans 5 or 8 grid cells in each dimension,
 respectively.  For the LAMMPS implementation of MSM, the order can
@@ -210,57 +94,63 @@ size, to achieve the requested accuracy.  Conversely, the smaller the
 order value, the larger the grid size will be.  Note that there is an
 inherent trade-off involved: a small grid will lower the cost of FFTs
 or MSM direct sum, but a larger order parameter will increase the cost
-of interpolating charge/fields to/from the grid.</p>
-<p>The <em>order/disp</em> keyword determines how many grid spacings an atom&#8217;s
+of interpolating charge/fields to/from the grid.
+</P>
+<P>The <I>order/disp</I> keyword determines how many grid spacings an atom's
 dispersion term extends when it is mapped to the grid in kspace style
-<em>pppm/disp</em>.  It has the same meaning as the <em>order</em> setting for
-Coulombics.</p>
-<p>The <em>overlap</em> keyword can be used in conjunction with the <em>minorder</em>
+<I>pppm/disp</I>.  It has the same meaning as the <I>order</I> setting for
+Coulombics.
+</P>
+<P>The <I>overlap</I> keyword can be used in conjunction with the <I>minorder</I>
 keyword with the PPPM styles to adjust the amount of communication
 that occurs when values on the FFT grid are exchangeed between
 processors.  This communication is distinct from the communication
 inherent in the parallel FFTs themselves, and is required because
 processors interpolate charge and field values using grid point values
 owned by neighboring processors (i.e. ghost point communication).  If
-the <em>overlap</em> keyword is set to <em>yes</em> then this communication is
+the <I>overlap</I> keyword is set to <I>yes</I> then this communication is
 allowed to extend beyond nearest-neighbor processors, e.g. when using
-lots of processors on a small problem.  If it is set to <em>no</em> then the
+lots of processors on a small problem.  If it is set to <I>no</I> then the
 communication will be limited to nearest-neighbor processors and the
-<em>order</em> setting will be reduced if necessary, as explained by the
-<em>minorder</em> keyword discussion. The <em>overlap</em> keyword is always set to
-<em>yes</em> in MSM.</p>
-<p>The <em>minorder</em> keyword allows LAMMPS to reduce the <em>order</em> setting if
+<I>order</I> setting will be reduced if necessary, as explained by the
+<I>minorder</I> keyword discussion. The <I>overlap</I> keyword is always set to
+<I>yes</I> in MSM.
+</P>
+<P>The <I>minorder</I> keyword allows LAMMPS to reduce the <I>order</I> setting if
 necessary to keep the communication of ghost grid point limited to
 exchanges between nearest-neighbor processors.  See the discussion of
-the <em>overlap</em> keyword for details.  If the <em>overlap</em> keyword is set to
-<em>yes</em>, which is the default, this is never needed.  If it set to <em>no</em>
+the <I>overlap</I> keyword for details.  If the <I>overlap</I> keyword is set to
+<I>yes</I>, which is the default, this is never needed.  If it set to <I>no</I>
 and overlap occurs, then LAMMPS will reduce the order setting, one
 step at a time, until the ghost grid overlap only extends to nearest
-neighbor processors.  The <em>minorder</em> keyword limits how small the
-<em>order</em> setting can become.  The minimum allowed value for PPPM is 2,
-which is the default.  If <em>minorder</em> is set to the same value as
-<em>order</em> then no reduction is allowed, and LAMMPS will generate an
-error if the grid communcation is non-nearest-neighbor and <em>overlap</em>
-is set to <em>no</em>. The <em>minorder</em> keyword is not currently supported in
-MSM.</p>
-<p>The PPPM order parameter may be reset by LAMMPS when it sets up the
+neighbor processors.  The <I>minorder</I> keyword limits how small the
+<I>order</I> setting can become.  The minimum allowed value for PPPM is 2,
+which is the default.  If <I>minorder</I> is set to the same value as
+<I>order</I> then no reduction is allowed, and LAMMPS will generate an
+error if the grid communcation is non-nearest-neighbor and <I>overlap</I>
+is set to <I>no</I>. The <I>minorder</I> keyword is not currently supported in
+MSM.
+</P>
+<P>The PPPM order parameter may be reset by LAMMPS when it sets up the
 FFT grid if the implied grid stencil extends beyond the grid cells
 owned by neighboring processors.  Typically this will only occur when
 small problems are run on large numbers of processors.  A warning will
 be generated indicating the order parameter is being reduced to allow
 LAMMPS to run the problem. Automatic adjustment of the order parameter
-is not supported in MSM.</p>
-<p>The <em>force</em> keyword overrides the relative accuracy parameter set by
-the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command with an absolute
+is not supported in MSM. 
+</P>
+<P>The <I>force</I> keyword overrides the relative accuracy parameter set by
+the <A HREF = "kspace_style.html">kspace_style</A> command with an absolute
 accuracy.  The accuracy determines the RMS error in per-atom forces
 calculated by the long-range solver and is thus specified in force
 units.  A negative value for the accuracy setting means to use the
 relative accuracy parameter.  The accuracy setting is used in
 conjunction with the pairwise cutoff to determine the number of
-K-space vectors for style <em>ewald</em>, the FFT grid size for style
-<em>pppm</em>, or the real space grid size for style <em>msm</em>.</p>
-<p>The <em>gewald</em> keyword sets the value of the Ewald or PPPM G-ewald
-parameter for charge as <em>rinv</em> in reciprocal distance units.  Without
+K-space vectors for style <I>ewald</I>, the FFT grid size for style
+<I>pppm</I>, or the real space grid size for style <I>msm</I>.
+</P>
+<P>The <I>gewald</I> keyword sets the value of the Ewald or PPPM G-ewald
+parameter for charge as <I>rinv</I> in reciprocal distance units.  Without
 this setting, LAMMPS chooses the parameter automatically as a function
 of cutoff, precision, grid spacing, etc.  This means it can vary from
 one simulation to the next which may not be desirable for matching a
@@ -268,13 +158,15 @@ KSpace solver to a pre-tabulated pairwise potential.  This setting can
 also be useful if Ewald or PPPM fails to choose a good grid spacing
 and G-ewald parameter automatically.  If the value is set to 0.0,
 LAMMPS will choose the G-ewald parameter automatically.  MSM does not
-use the <em>gewald</em> parameter.</p>
-<p>The <em>gewald/disp</em> keyword sets the value of the Ewald or PPPM G-ewald
-parameter for dispersion as <em>rinv</em> in reciprocal distance units.  It
-has the same meaning as the <em>gewald</em> setting for Coulombics.</p>
-<p>The <em>slab</em> keyword allows an Ewald or PPPM solver to be used for a
+use the <I>gewald</I> parameter.
+</P>
+<P>The <I>gewald/disp</I> keyword sets the value of the Ewald or PPPM G-ewald
+parameter for dispersion as <I>rinv</I> in reciprocal distance units.  It
+has the same meaning as the <I>gewald</I> setting for Coulombics.
+</P>
+<P>The <I>slab</I> keyword allows an Ewald or PPPM solver to be used for a
 systems that are periodic in x,y but non-periodic in z - a
-<a class="reference internal" href="boundary.html"><em>boundary</em></a> setting of &#8220;boundary p p f&#8221;.  This is done by
+<A HREF = "boundary.html">boundary</A> setting of "boundary p p f".  This is done by
 treating the system as if it were periodic in z, but inserting empty
 volume between atom slabs and removing dipole inter-slab interactions
 so that slab-slab interactions are effectively turned off.  The
@@ -283,209 +175,176 @@ by the actual dimension in z.  The recommended value is 3.0.  A larger
 value is inefficient; a smaller value introduces unwanted slab-slab
 interactions.  The use of fixed boundaries in z means that the user
 must prevent particle migration beyond the initial z-bounds, typically
-by providing a wall-style fix.  The methodology behind the <em>slab</em>
-option is explained in the paper by <a class="reference internal" href="#yeh"><span>(Yeh)</span></a>.  The <em>slab</em> option
+by providing a wall-style fix.  The methodology behind the <I>slab</I>
+option is explained in the paper by <A HREF = "#Yeh">(Yeh)</A>.  The <I>slab</I> option
 is also extended to non-neutral systems
-<a class="reference internal" href="#ballenegger"><span>(Ballenegger)</span></a>. An alternative slab option can be
-invoked with the <em>nozforce</em> keyword in lieu of the volfactor. This
-turns off all kspace forces in the z direction.  The <em>nozforce</em> option
+<A HREF = "#Ballenegger">(Ballenegger)</A>. An alternative slab option can be
+invoked with the <I>nozforce</I> keyword in lieu of the volfactor. This
+turns off all kspace forces in the z direction.  The <I>nozforce</I> option
 is not supported by MSM. For MSM, any combination of periodic,
 non-periodic, or shrink-wrapped boundaries can be set using
-<a class="reference internal" href="boundary.html"><em>boundary</em></a> (the slab approximation in not needed).  The
-<em>slab</em> keyword is not currently supported by Ewald or PPPM when using
+<A HREF = "boundary.html">boundary</A> (the slab approximation in not needed).  The
+<I>slab</I> keyword is not currently supported by Ewald or PPPM when using
 a triclinic simulation cell. The slab correction has also been
-extended to point dipole interactions <a class="reference internal" href="#klapp"><span>(Klapp)</span></a> in
-<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> <em>ewald/disp</em>.</p>
-<p>The <em>compute</em> keyword allows Kspace computations to be turned off,
-even though a <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> is defined.  This is
+extended to point dipole interactions <A HREF = "#Klapp">(Klapp)</A> in
+<A HREF = "kspace_style.html">kspace_style</A> <I>ewald/disp</I>.
+</P>
+<P>The <I>compute</I> keyword allows Kspace computations to be turned off,
+even though a <A HREF = "kspace_style.html">kspace_style</A> is defined.  This is
 not useful for running a real simulation, but can be useful for
 debugging purposes or for computing only partial forces that do not
 include the Kspace contribution.  You can also do this by simply not
-defining a <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a>, but a Kspace-compatible
-<a class="reference internal" href="pair_style.html"><em>pair_style</em></a> requires a kspace style to be defined.
-This keyword gives you that option.</p>
-<p>The <em>cutoff/adjust</em> keyword applies only to MSM. If this option is
+defining a <A HREF = "kspace_style.html">kspace_style</A>, but a Kspace-compatible
+<A HREF = "pair_style.html">pair_style</A> requires a kspace style to be defined.
+This keyword gives you that option.
+</P>
+<P>The <I>cutoff/adjust</I> keyword applies only to MSM. If this option is
 turned on, the Coulombic cutoff will be automatically adjusted at the
 beginning of the run to give the desired estimated error. Other
 cutoffs such as LJ will not be affected. If the grid is not set using
-the <em>mesh</em> command, this command will also attempt to use the optimal
+the <I>mesh</I> command, this command will also attempt to use the optimal
 grid that minimizes cost using an estimate given by
-<a class="reference internal" href="kspace_style.html#hardy"><span>(Hardy)</span></a>. Note that this cost estimate is not exact, somewhat
-experimental, and still may not yield the optimal parameters.</p>
-<p>The <em>pressure/scalar</em> keyword applies only to MSM. If this option is
+<A HREF = "#Hardy">(Hardy)</A>. Note that this cost estimate is not exact, somewhat
+experimental, and still may not yield the optimal parameters.
+</P>
+<P>The <I>pressure/scalar</I> keyword applies only to MSM. If this option is
 turned on, only the scalar pressure (i.e. (Pxx + Pyy + Pzz)/3.0) will
 be computed, which can be used, for example, to run an isotropic barostat.
 Computing the full pressure tensor with MSM is expensive, and this option
 provides a faster alternative. The scalar pressure is computed using a
-relationship between the Coulombic energy and pressure <a class="reference internal" href="#hummer"><span>(Hummer)</span></a>
+relationship between the Coulombic energy and pressure <A HREF = "#Hummer">(Hummer)</A>
 instead of using the virial equation. This option cannot be used to access
 individual components of the pressure tensor, to compute per-atom virial,
-or with suffix kspace/pair styles of MSM, like OMP or GPU.</p>
-<p>The <em>fftbench</em> keyword applies only to PPPM. It is on by default. If
+or with suffix kspace/pair styles of MSM, like OMP or GPU.
+</P>
+<P>The <I>fftbench</I> keyword applies only to PPPM. It is on by default. If
 this option is turned off, LAMMPS will not take the time at the end
 of a run to give FFT benchmark timings, and will finish a few seconds
-faster than it would if this option were on.</p>
-<p>The <em>collective</em> keyword applies only to PPPM.  It is set to <em>no</em> by
+faster than it would if this option were on.
+</P>
+<P>The <I>collective</I> keyword applies only to PPPM.  It is set to <I>no</I> by
 default, except on IBM BlueGene machines.  If this option is set to
-<em>yes</em>, LAMMPS will use MPI collective operations to remap data for
+<I>yes</I>, LAMMPS will use MPI collective operations to remap data for
 3d-FFT operations instead of the default point-to-point communication.
 This is faster on IBM BlueGene machines, and may also be faster on
 other machines if they have an efficient implementation of MPI
-collective operations and adequate hardware.</p>
-<p>The <em>diff</em> keyword specifies the differentiation scheme used by the
+collective operations and adequate hardware.
+</P>
+<P>The <I>diff</I> keyword specifies the differentiation scheme used by the
 PPPM method to compute forces on particles given electrostatic
-potentials on the PPPM mesh.  The <em>ik</em> approach is the default for
-PPPM and is the original formulation used in <a class="reference internal" href="kspace_style.html#hockney"><span>(Hockney)</span></a>.  It
+potentials on the PPPM mesh.  The <I>ik</I> approach is the default for
+PPPM and is the original formulation used in <A HREF = "#Hockney">(Hockney)</A>.  It
 performs differentiation in Kspace, and uses 3 FFTs to transfer each
 component of the computed fields back to real space for total of 4
-FFTs per timestep.</p>
-<p>The analytic differentiation <em>ad</em> approach uses only 1 FFT to transfer
+FFTs per timestep.
+</P>
+<P>The analytic differentiation <I>ad</I> approach uses only 1 FFT to transfer
 information back to real space for a total of 2 FFTs per timestep.  It
 then performs analytic differentiation on the single quantity to
 generate the 3 components of the electric field at each grid point.
-This is sometimes referred to as &#8220;smoothed&#8221; PPPM.  This approach
+This is sometimes referred to as "smoothed" PPPM.  This approach
 requires a somewhat larger PPPM mesh to achieve the same accuracy as
-the <em>ik</em> method. Currently, only the <em>ik</em> method (default) can be
-used for a triclinic simulation cell with PPPM. The <em>ad</em> method is
-always used for MSM.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Currently, not all PPPM styles support the <em>ad</em>
-option.  Support for those PPPM variants will be added later.</p>
-</div>
-<p>The <em>kmax/ewald</em> keyword sets the number of kspace vectors in each
-dimension for kspace style <em>ewald</em>.  The three values must be positive
+the <I>ik</I> method. Currently, only the <I>ik</I> method (default) can be 
+used for a triclinic simulation cell with PPPM. The <I>ad</I> method is 
+always used for MSM.
+</P>
+<P>IMPORTANT NOTE: Currently, not all PPPM styles support the <I>ad</I>
+option.  Support for those PPPM variants will be added later.
+</P>
+<P>The <I>kmax/ewald</I> keyword sets the number of kspace vectors in each
+dimension for kspace style <I>ewald</I>.  The three values must be positive
 integers, or else (0,0,0), which unsets the option.  When this option
 is not set, the Ewald sum scheme chooses its own kspace vectors,
 consistent with the user-specified accuracy and pairwise cutoff. In
-any case, if kspace style <em>ewald</em> is invoked, the values used are
-printed to the screen and the log file at the start of the run.</p>
-<p>With the <em>mix/disp</em> keyword one can select the mixing rule for the
-dispersion coefficients.  With <em>pair</em>, the dispersion coefficients of
+any case, if kspace style <I>ewald</I> is invoked, the values used are
+printed to the screen and the log file at the start of the run.
+</P>
+<P>With the <I>mix/disp</I> keyword one can select the mixing rule for the
+dispersion coefficients.  With <I>pair</I>, the dispersion coefficients of
 unlike types are computed as indicated with
-<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>.  With <em>geom</em>, geometric mixing is
+<A HREF = "pair_modify.html">pair_modify</A>.  With <I>geom</I>, geometric mixing is
 enforced on the dispersion coefficients in the kspace
 coefficients. When using the arithmetic mixing rule, this will
 speed-up the simulations but introduces some error in the force
-computations, as shown in <a class="reference internal" href="#wennberg"><span>(Wennberg)</span></a>.  With <em>none</em>, it is
+computations, as shown in <A HREF = "#Wennberg">(Wennberg)</A>.  With <I>none</I>, it is
 assumed that no mixing rule is applicable. Splitting of the dispersion
 coefficients will be performed as described in
-<a class="reference internal" href="kspace_style.html#isele-holder"><span>(Isele-Holder)</span></a>.  This splitting can be influenced with
-the <em>splittol</em> keywords. Only the eigenvalues that are larger than tol
+<A HREF = "#Isele-Holder">(Isele-Holder)</A>.  This splitting can be influenced with
+the <I>splittol</I> keywords. Only the eigenvalues that are larger than tol
 compared to the largest eigenvalues are included. Using this keywords
 the original matrix of dispersion coefficients is approximated. This
 leads to faster computations, but the accuracy in the reciprocal space
-computations of the dispersion part is decreased.</p>
-<p>The <em>force/disp/real</em> and <em>force/disp/kspace</em> keywords set the force
+computations of the dispersion part is decreased.
+</P>
+<P>The <I>force/disp/real</I> and <I>force/disp/kspace</I> keywords set the force
 accuracy for the real and space computations for the dispersion part
-of pppm/disp. As shown in <a class="reference internal" href="kspace_style.html#isele-holder"><span>(Isele-Holder)</span></a>, optimal
+of pppm/disp. As shown in <A HREF = "#Isele-Holder">(Isele-Holder)</A>, optimal
 performance and accuracy in the results is obtained when these values
-are different.</p>
-<p>The <em>disp/auto</em> option controlls whether the pppm/disp is allowed to
-generate PPPM parameters automatically. If set to <em>no</em>, parameters have
-to be specified using the <em>gewald/disp</em>, <em>mesh/disp</em>,
-<em>force/disp/real</em> or <em>force/disp/kspace</em> keywords, or
+are different.
+</P>
+<P>The <I>disp/auto</I> option controlls whether the pppm/disp is allowed to
+generate PPPM parameters automatically. If set to <I>no</I>, parameters have
+to be specified using the <I>gewald/disp</I>, <I>mesh/disp</I>,
+<I>force/disp/real</I> or <I>force/disp/kspace</I> keywords, or
 the code will stop with an error message. When this option is set to
-<em>yes</em>, the error message will not appear and the simulation will start.
+<I>yes</I>, the error message will not appear and the simulation will start.
 For a typical application, using the automatic parameter generation will provide
 simulations that are either inaccurate or slow. Using this option is thus not
-recommended. For guidelines on how to obtain good parameters, see the <a class="reference internal" href="Section_howto.html#howto-23"><span>How-To</span></a> discussion.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a>, <a class="reference internal" href="boundary.html"><em>boundary</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are mesh = mesh/disp = 0 0 0, order = order/disp =
+recommended. For guidelines on how to obtain good parameters, see the <A HREF = "Section_howto.html#howto_23">How-To</A> discussion.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "kspace_style.html">kspace_style</A>, <A HREF = "boundary.html">boundary</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are mesh = mesh/disp = 0 0 0, order = order/disp =
 5 (PPPM), order = 10 (MSM), minorder = 2, overlap = yes, force = -1.0,
 gewald = gewald/disp = 0.0, slab = 1.0, compute = yes, cutoff/adjust =
 yes (MSM), pressure/scalar = yes (MSM), fftbench = yes (PPPM), diff = ik
 (PPPM), mix/disp = pair, force/disp/real = -1.0, force/disp/kspace = -1.0,
-split = 0, tol = 1.0e-6, and disp/auto = no.</p>
-<hr class="docutils" />
-<p id="hockney"><strong>(Hockney)</strong> Hockney and Eastwood, Computer Simulation Using Particles,
-Adam Hilger, NY (1989).</p>
-<p id="yeh"><strong>(Yeh)</strong> Yeh and Berkowitz, J Chem Phys, 111, 3155 (1999).</p>
-<p id="ballenegger"><strong>(Ballenegger)</strong> Ballenegger, Arnold, Cerda, J Chem Phys, 131, 094107
-(2009).</p>
-<p id="klapp"><strong>(Klapp)</strong> Klapp, Schoen, J Chem Phys, 117, 8050 (2002).</p>
-<p id="hardy"><strong>(Hardy)</strong> David Hardy thesis: Multilevel Summation for the Fast
+split = 0, tol = 1.0e-6, and disp/auto = no.
+</P>
+<HR>
+
+<A NAME = "Hockney"></A>
+
+<P><B>(Hockney)</B> Hockney and Eastwood, Computer Simulation Using Particles,
+Adam Hilger, NY (1989).
+</P>
+<A NAME = "Yeh"></A>
+
+<P><B>(Yeh)</B> Yeh and Berkowitz, J Chem Phys, 111, 3155 (1999).
+</P>
+<A NAME = "Ballenegger"></A>
+
+<P><B>(Ballenegger)</B> Ballenegger, Arnold, Cerda, J Chem Phys, 131, 094107
+(2009).
+</P>
+<A NAME = "Klapp"></A>
+
+<P><B>(Klapp)</B> Klapp, Schoen, J Chem Phys, 117, 8050 (2002).
+</P>
+<A NAME = "Hardy"></A>
+
+<P><B>(Hardy)</B> David Hardy thesis: Multilevel Summation for the Fast
 Evaluation of Forces for the Simulation of Biomolecules, University of
-Illinois at Urbana-Champaign, (2006).</p>
-<p id="hummer"><strong>(Hummer)</strong> Hummer, Gronbech-Jensen, Neumann, J Chem Phys, 109, 2791 (1998)</p>
-<p id="isele-holder"><strong>(Isele-Holder)</strong> Isele-Holder, Mitchell, Hammond, Kohlmeyer, Ismail, J
-Chem Theory Comput, 9, 5412 (2013).</p>
-<p id="wennberg"><strong>(Wennberg)</strong> Wennberg, Murtola, Hess, Lindahl, J Chem Theory Comput,
-9, 3527 (2013).</p>
-</div>
-</div>
+Illinois at Urbana-Champaign, (2006).
+</P>
+<A NAME = "Hummer"></A>
 
+<P><B>(Hummer)</B> Hummer, Gronbech-Jensen, Neumann, J Chem Phys, 109, 2791 (1998)
+</P>
+<A NAME = "Isele-Holder"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Isele-Holder)</B> Isele-Holder, Mitchell, Hammond, Kohlmeyer, Ismail, J
+Chem Theory Comput, 9, 5412 (2013).
+</P>
+<A NAME = "Wennberg"></A>
 
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
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-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-        </div>
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-  
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-  
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-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
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-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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\ No newline at end of file
+<P><B>(Wennberg)</B> Wennberg, Murtola, Hess, Lindahl, J Chem Theory Comput,
+9, 3527 (2013).
+</P>
+</HTML>
diff --git a/doc/kspace_style.html b/doc/kspace_style.html
index 0f0e1dbdef..36b55dc1da 100644
--- a/doc/kspace_style.html
+++ b/doc/kspace_style.html
@@ -1,267 +1,145 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="kspace-style-command">
-<span id="index-0"></span><h1>kspace_style command<a class="headerlink" href="#kspace-style-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>kspace_style style value
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>none</em> or <em>ewald</em> or <em>ewald/disp</em> or <em>ewald/omp</em> or <em>pppm</em> or <em>pppm/cg</em> or <em>pppm/disp</em> or <em>pppm/tip4p</em> or <em>pppm/stagger</em> or <em>pppm/disp/tip4p</em> or <em>pppm/gpu</em> or <em>pppm/omp</em> or <em>pppm/cg/omp</em> or <em>pppm/tip4p/omp</em> or <em>msm</em> or <em>msm/cg</em> or <em>msm/omp</em> or <em>msm/cg/omp</em></li>
-</ul>
-<pre class="literal-block">
-<em>none</em> value = none
-  <em>ewald</em> value = accuracy
+
+
+<HR>
+
+<H3>kspace_style command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>kspace_style style value 
+</PRE>
+<UL><LI>style = <I>none</I> or <I>ewald</I> or <I>ewald/disp</I> or <I>ewald/omp</I> or <I>pppm</I> or <I>pppm/cg</I> or <I>pppm/disp</I> or <I>pppm/tip4p</I> or <I>pppm/stagger</I> or <I>pppm/disp/tip4p</I> or <I>pppm/gpu</I> or <I>pppm/omp</I> or <I>pppm/cg/omp</I> or <I>pppm/tip4p/omp</I> or <I>msm</I> or <I>msm/cg</I> or <I>msm/omp</I> or <I>msm/cg/omp</I> 
+
+<PRE>  <I>none</I> value = none
+  <I>ewald</I> value = accuracy
     accuracy = desired relative error in forces
-  <em>ewald/disp</em> value = accuracy
+  <I>ewald/disp</I> value = accuracy
     accuracy = desired relative error in forces
-  <em>ewald/omp</em> value = accuracy
+  <I>ewald/omp</I> value = accuracy
     accuracy = desired relative error in forces
-  <em>pppm</em> value = accuracy
+  <I>pppm</I> value = accuracy
     accuracy = desired relative error in forces
-  <em>pppm/cg</em> value = accuracy (smallq)
+  <I>pppm/cg</I> value = accuracy (smallq)
     accuracy = desired relative error in forces
     smallq = cutoff for charges to be considered (optional) (charge units)
-  <em>pppm/disp</em> value = accuracy
+  <I>pppm/disp</I> value = accuracy
     accuracy = desired relative error in forces
-  <em>pppm/tip4p</em> value = accuracy
+  <I>pppm/tip4p</I> value = accuracy
     accuracy = desired relative error in forces
-  <em>pppm/disp/tip4p</em> value = accuracy
+  <I>pppm/disp/tip4p</I> value = accuracy
     accuracy = desired relative error in forces
-  <em>pppm/gpu</em> value = accuracy
+  <I>pppm/gpu</I> value = accuracy
     accuracy = desired relative error in forces
-  <em>pppm/omp</em> value = accuracy
+  <I>pppm/omp</I> value = accuracy
     accuracy = desired relative error in forces
-  <em>pppm/cg/omp</em> value = accuracy
+  <I>pppm/cg/omp</I> value = accuracy
     accuracy = desired relative error in forces
-  <em>pppm/tip4p/omp</em> value = accuracy
+  <I>pppm/tip4p/omp</I> value = accuracy
     accuracy = desired relative error in forces
-  <em>pppm/stagger</em> value = accuracy
+  <I>pppm/stagger</I> value = accuracy
     accuracy = desired relative error in forces
-  <em>msm</em> value = accuracy
+  <I>msm</I> value = accuracy
     accuracy = desired relative error in forces
-  <em>msm/cg</em> value = accuracy (smallq)
+  <I>msm/cg</I> value = accuracy (smallq)
     accuracy = desired relative error in forces
     smallq = cutoff for charges to be considered (optional) (charge units)
-  <em>msm/omp</em> value = accuracy
+  <I>msm/omp</I> value = accuracy
     accuracy = desired relative error in forces
-  <em>msm/cg/omp</em> value = accuracy (smallq)
+  <I>msm/cg/omp</I> value = accuracy (smallq)
     accuracy = desired relative error in forces
-    smallq = cutoff for charges to be considered (optional) (charge units)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>kspace_style pppm 1.0e-4
+    smallq = cutoff for charges to be considered (optional) (charge units) 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>kspace_style pppm 1.0e-4
 kspace_style pppm/cg 1.0e-5 1.0e-6
 kspace style msm 1.0e-4
-kspace_style none
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a long-range solver for LAMMPS to use each timestep to compute
+kspace_style none 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a long-range solver for LAMMPS to use each timestep to compute
 long-range Coulombic interactions or long-range 1/r^6 interactions.
 Most of the long-range solvers perform their computation in K-space,
-hence the name of this command.</p>
-<p>When such a solver is used in conjunction with an appropriate pair
+hence the name of this command.
+</P>
+<P>When such a solver is used in conjunction with an appropriate pair
 style, the cutoff for Coulombic or 1/r^N interactions is effectively
 infinite.  If the Coulombic case, this means each charge in the system
 interacts with charges in an infinite array of periodic images of the
-simulation domain.</p>
-<p>Note that using a long-range solver requires use of a matching <code class="xref doc docutils literal"><span class="pre">pair</span> <span class="pre">style</span></code> to perform consistent short-range pairwise
+simulation domain.
+</P>
+<P>Note that using a long-range solver requires use of a matching <A HREF = "pair.html">pair
+style</A> to perform consistent short-range pairwise
 calculations.  This means that the name of the pair style contains a
-matching keyword to the name of the KSpace style, as in this table:</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="49%" />
-<col width="51%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>Pair style</td>
-<td>KSpace style</td>
-</tr>
-<tr class="row-even"><td>coul/long</td>
-<td>ewald or pppm</td>
-</tr>
-<tr class="row-odd"><td>coul/msm</td>
-<td>msm</td>
-</tr>
-<tr class="row-even"><td>lj/long or buck/long</td>
-<td>disp (for dispersion)</td>
-</tr>
-<tr class="row-odd"><td>tip4p/long</td>
-<td>tip4p</td>
-</tr>
-</tbody>
-</table>
-<hr class="docutils" />
-<p>The <em>ewald</em> style performs a standard Ewald summation as described in
-any solid-state physics text.</p>
-<p>The <em>ewald/disp</em> style adds a long-range dispersion sum option for
+matching keyword to the name of the KSpace style, as in this table:
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR ALIGN="center"><TD >Pair style </TD><TD > KSpace style </TD></TR>
+<TR ALIGN="center"><TD >coul/long </TD><TD > ewald or pppm</TD></TR>
+<TR ALIGN="center"><TD >coul/msm </TD><TD > msm</TD></TR>
+<TR ALIGN="center"><TD >lj/long or buck/long </TD><TD > disp (for dispersion)</TD></TR>
+<TR ALIGN="center"><TD >tip4p/long </TD><TD > tip4p 
+</TD></TR></TABLE></DIV>
+
+<HR>
+
+<P>The <I>ewald</I> style performs a standard Ewald summation as described in
+any solid-state physics text.
+</P>
+<P>The <I>ewald/disp</I> style adds a long-range dispersion sum option for
 1/r^6 potentials and is useful for simulation of interfaces
-<a class="reference internal" href="pair_lj_long.html#veld"><span>(Veld)</span></a>.  It also performs standard Coulombic Ewald summations,
-but in a more efficient manner than the <em>ewald</em> style.  The 1/r^6
+<A HREF = "#Veld">(Veld)</A>.  It also performs standard Coulombic Ewald summations,
+but in a more efficient manner than the <I>ewald</I> style.  The 1/r^6
 capability means that Lennard-Jones or Buckingham potentials can be
 used without a cutoff, i.e. they become full long-range potentials.
-The <em>ewald/disp</em> style can also be used with point-dipoles
-<a class="reference internal" href="pair_dipole.html#toukmaji"><span>(Toukmaji)</span></a> and is currently the only kspace solver in
-LAMMPS with this capability.</p>
-<hr class="docutils" />
-<p>The <em>pppm</em> style invokes a particle-particle particle-mesh solver
-<a class="reference internal" href="#hockney"><span>(Hockney)</span></a> which maps atom charge to a 3d mesh, uses 3d FFTs
-to solve Poisson&#8217;s equation on the mesh, then interpolates electric
+The <I>ewald/disp</I> style can also be used with point-dipoles
+<A HREF = "#Toukmaji">(Toukmaji)</A> and is currently the only kspace solver in
+LAMMPS with this capability.
+</P>
+<HR>
+
+<P>The <I>pppm</I> style invokes a particle-particle particle-mesh solver
+<A HREF = "#Hockney">(Hockney)</A> which maps atom charge to a 3d mesh, uses 3d FFTs
+to solve Poisson's equation on the mesh, then interpolates electric
 fields on the mesh points back to the atoms.  It is closely related to
-the particle-mesh Ewald technique (PME) <a class="reference internal" href="#darden"><span>(Darden)</span></a> used in
+the particle-mesh Ewald technique (PME) <A HREF = "#Darden">(Darden)</A> used in
 AMBER and CHARMM.  The cost of traditional Ewald summation scales as
 N^(3/2) where N is the number of atoms in the system.  The PPPM solver
 scales as Nlog(N) due to the FFTs, so it is almost always a faster
-choice <a class="reference internal" href="#pollock"><span>(Pollock)</span></a>.</p>
-<p>The <em>pppm/cg</em> style is identical to the <em>pppm</em> style except that it
+choice <A HREF = "#Pollock">(Pollock)</A>.
+</P>
+<P>The <I>pppm/cg</I> style is identical to the <I>pppm</I> style except that it
 has an optimization for systems where most particles are uncharged.
-Similarly the <em>msm/cg</em> style implements the same optimization for <em>msm</em>.
-The optional <em>smallq</em> argument defines the cutoff for the absolute
+Similarly the <I>msm/cg</I> style implements the same optimization for <I>msm</I>.
+The optional <I>smallq</I> argument defines the cutoff for the absolute
 charge value which determines whether a particle is considered charged
-or not.  Its default value is 1.0e-5.</p>
-<p>The <em>pppm/tip4p</em> style is identical to the <em>pppm</em> style except that it
+or not.  Its default value is 1.0e-5.
+</P>
+<P>The <I>pppm/tip4p</I> style is identical to the <I>pppm</I> style except that it
 adds a charge at the massless 4th site in each TIP4P water molecule.
-It should be used with <a class="reference internal" href="pair_style.html"><em>pair styles</em></a> with a
-<em>tip4p/long</em> in their style name.</p>
-<p>The <em>pppm/stagger</em> style performs calculations using two different
+It should be used with <A HREF = "pair_style.html">pair styles</A> with a
+<I>tip4p/long</I> in their style name.
+</P>
+<P>The <I>pppm/stagger</I> style performs calculations using two different
 meshes, one shifted slightly with respect to the other.  This can
 reduce force aliasing errors and increase the accuracy of the method
 for a given mesh size.  Or a coarser mesh can be used for the same
 target accuracy, which saves CPU time.  However, there is a trade-off
 since FFTs on two meshes are now performed which increases the
-compuation required.  See <a class="reference internal" href="#cerutti"><span>(Cerutti)</span></a>, <a class="reference internal" href="#neelov"><span>(Neelov)</span></a>,
-and <a class="reference internal" href="#hockney"><span>(Hockney)</span></a> for details of the method.</p>
-<p>For high relative accuracy, using staggered PPPM allows the mesh size
+compuation required.  See <A HREF = "#Cerutti">(Cerutti)</A>, <A HREF = "#Neelov">(Neelov)</A>,
+and <A HREF = "#Hockney">(Hockney)</A> for details of the method.
+</P>
+<P>For high relative accuracy, using staggered PPPM allows the mesh size
 to be reduced by a factor of 2 in each dimension as compared to
 regular PPPM (for the same target accuracy).  This can give up to a 4x
 speedup in the KSpace time (8x less mesh points, 2x more expensive).
@@ -269,80 +147,88 @@ However, for low relative accuracy, the staggered PPPM mesh size may
 be essentially the same as for regular PPPM, which means the method
 will be up to 2x slower in the KSpace time (simply 2x more expensive).
 For more details and timings, see
-<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Using <em>pppm/stagger</em> may not give the same increase in
+<A HREF = "Section_accelerate.html">Section_accelerate</A>.
+</P>
+<P>IMPORTANT NOTE: Using <I>pppm/stagger</I> may not give the same increase in
 the accuracy of energy and pressure as it does in forces, so some
 caution must be used if energy and/or pressure are quantities of
-interest, such as when using a barostat.</p>
-</div>
-<hr class="docutils" />
-<p>The <em>pppm/disp</em> and <em>pppm/disp/tip4p</em> styles add a mesh-based long-range
-dispersion sum option for 1/r^6 potentials <a class="reference internal" href="#isele-holder"><span>(Isele-Holder)</span></a>,
-similar to the <em>ewald/disp</em> style. The 1/r^6 capability means
+interest, such as when using a barostat.
+</P>
+<HR>
+
+<P>The <I>pppm/disp</I> and <I>pppm/disp/tip4p</I> styles add a mesh-based long-range
+dispersion sum option for 1/r^6 potentials <A HREF = "#Isele-Holder">(Isele-Holder)</A>,
+similar to the <I>ewald/disp</I> style. The 1/r^6 capability means
 that Lennard-Jones or Buckingham potentials can be used without a cutoff,
-i.e. they become full long-range potentials.</p>
-<p>For these styles, you will possibly want to adjust the default choice of
-parameters by using the <a class="reference internal" href="kspace_modify.html"><em>kspace_modify</em></a> command.
+i.e. they become full long-range potentials.
+</P>
+<P>For these styles, you will possibly want to adjust the default choice of
+parameters by using the <A HREF = "kspace_modify.html">kspace_modify</A> command.
 This can be done by either choosing the Ewald and grid parameters, or
 by specifying separate accuracies for the real and kspace
 calculations. When not making any settings, the simulation will stop with
 an error message. Further information on the influence of the parameters
-and how to choose them is described in <a class="reference internal" href="#isele-holder"><span>(Isele-Holder)</span></a>,
-<a class="reference internal" href="#isele-holder2"><span>(Isele-Holder2)</span></a> and the
-<a class="reference internal" href="Section_howto.html#howto-24"><span>How-To</span></a> discussion.</p>
-<hr class="docutils" />
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">All of the PPPM styles can be used with
+and how to choose them is described in <A HREF = "#Isele-Holder">(Isele-Holder)</A>,
+<A HREF = "#Isele-Holder2">(Isele-Holder2)</A> and the
+<A HREF = "Section_howto.html#howto_24">How-To</A> discussion.
+</P>
+<HR>
+
+<P>IMPORTANT NOTE: All of the PPPM styles can be used with
 single-precision FFTs by using the compiler switch -DFFT_SINGLE for
 the FFT_INC setting in your lo-level Makefile.  This setting also
 changes some of the PPPM operations (e.g. mapping charge to mesh and
 interpolating electric fields to particles) to be performed in single
 precision.  This option can speed-up long-range calulations,
 particularly in parallel or on GPUs.  The use of the -DFFT_SINGLE flag
-is discussed in <a class="reference internal" href="Section_start.html#start-2-4"><span>this section</span></a> of the
-manual. MSM does not currently support the -DFFT_SINGLE compiler switch.</p>
-</div>
-<hr class="docutils" />
-<p>The <em>msm</em> style invokes a multi-level summation method MSM solver,
-<a class="reference internal" href="#hardy"><span>(Hardy)</span></a> or <a class="reference internal" href="#hardy2"><span>(Hardy2)</span></a>, which maps atom charge to a 3d
+is discussed in <A HREF = "Section_start.html#start_2_4">this section</A> of the
+manual. MSM does not currently support the -DFFT_SINGLE compiler switch.
+</P>
+<HR>
+
+<P>The <I>msm</I> style invokes a multi-level summation method MSM solver,
+<A HREF = "#Hardy">(Hardy)</A> or <A HREF = "#Hardy2">(Hardy2)</A>, which maps atom charge to a 3d
 mesh, and uses a multi-level hierarchy of coarser and coarser meshes
 on which direct coulomb solves are done.  This method does not use
 FFTs and scales as N. It may therefore be faster than the other
 K-space solvers for relatively large problems when running on large
-core counts. MSM can also be used for non-periodic boundary conditions and
-for mixed periodic and non-periodic boundaries.</p>
-<p>MSM is most competitive versus Ewald and PPPM when only relatively
-low accuracy forces, about 1e-4 relative error or less accurate,
-are needed. Note that use of a larger coulomb cutoff (i.e. 15
-angstroms instead of 10 angstroms) provides better MSM accuracy for
-both the real space and grid computed forces.</p>
-<p>Currently calculation of the full pressure tensor in MSM is expensive.
-Using the <a class="reference internal" href="kspace_modify.html"><em>kspace_modify</em></a> <em>pressure/scalar yes</em>
+core counts. MSM can also be used for non-periodic boundary conditions and 
+for mixed periodic and non-periodic boundaries.
+</P>
+<P>MSM is most competitive versus Ewald and PPPM when only relatively 
+low accuracy forces, about 1e-4 relative error or less accurate, 
+are needed. Note that use of a larger coulomb cutoff (i.e. 15 
+angstroms instead of 10 angstroms) provides better MSM accuracy for 
+both the real space and grid computed forces.
+</P>
+<P>Currently calculation of the full pressure tensor in MSM is expensive.
+Using the <A HREF = "kspace_modify.html">kspace_modify</A> <I>pressure/scalar yes</I>
 command provides a less expensive way to compute the scalar pressure
 (Pxx + Pyy + Pzz)/3.0. The scalar pressure can be used, for example,
 to run an isotropic barostat. If the full pressure tensor is needed,
 then calculating the pressure at every timestep or using a fixed
-pressure simulation with MSM will cause the code to run slower.</p>
-<hr class="docutils" />
-<p>The specified <em>accuracy</em> determines the relative RMS error in per-atom
+pressure simulation with MSM will cause the code to run slower.
+</P>
+<HR>
+
+<P>The specified <I>accuracy</I> determines the relative RMS error in per-atom
 forces calculated by the long-range solver.  It is set as a
 dimensionless number, relative to the force that two unit point
 charges (e.g. 2 monovalent ions) exert on each other at a distance of
 1 Angstrom.  This reference value was chosen as representative of the
 magnitude of electrostatic forces in atomic systems.  Thus an accuracy
 value of 1.0e-4 means that the RMS error will be a factor of 10000
-smaller than the reference force.</p>
-<p>The accuracy setting is used in conjunction with the pairwise cutoff
-to determine the number of K-space vectors for style <em>ewald</em> or the
-grid size for style <em>pppm</em> or <em>msm</em>.</p>
-<p>Note that style <em>pppm</em> only computes the grid size at the beginning of
+smaller than the reference force.
+</P>
+<P>The accuracy setting is used in conjunction with the pairwise cutoff
+to determine the number of K-space vectors for style <I>ewald</I> or the
+grid size for style <I>pppm</I> or <I>msm</I>. 
+</P>
+<P>Note that style <I>pppm</I> only computes the grid size at the beginning of
 a simulation, so if the length or triclinic tilt of the simulation
 cell increases dramatically during the course of the simulation, the
 accuracy of the simulation may degrade.  Likewise, if the
-<a class="reference internal" href="kspace_modify.html"><em>kspace_modify slab</em></a> option is used with
+<A HREF = "kspace_modify.html">kspace_modify slab</A> option is used with
 shrink-wrap boundaries in the z-dimension, and the box size changes
 dramatically in z.  For example, for a triclinic system with all three
 tilt factors set to the maximum limit, the PPPM grid should be
@@ -351,162 +237,158 @@ z direction as compared to the same system using a cubic orthogonal
 simulation cell. One way to ensure the accuracy requirement is being
 met is to run a short simulation at the maximum expected tilt or
 length, note the required grid size, and then use the
-<a class="reference internal" href="kspace_modify.html"><em>kspace_modify</em></a> <em>mesh</em> command to manually set the
-PPPM grid size to this value.</p>
-<p>RMS force errors in real space for <em>ewald</em> and <em>pppm</em> are estimated
-using equation 18 of <a class="reference internal" href="#kolafa"><span>(Kolafa)</span></a>, which is also referenced as
-equation 9 of <a class="reference internal" href="#petersen"><span>(Petersen)</span></a>. RMS force errors in K-space for
-<em>ewald</em> are estimated using equation 11 of <a class="reference internal" href="#petersen"><span>(Petersen)</span></a>,
-which is similar to equation 32 of <a class="reference internal" href="#kolafa"><span>(Kolafa)</span></a>. RMS force
-errors in K-space for <em>pppm</em> are estimated using equation 38 of
-<a class="reference internal" href="#deserno"><span>(Deserno)</span></a>. RMS force errors for <em>msm</em> are estimated
-using ideas from chapter 3 of <a class="reference internal" href="#hardy"><span>(Hardy)</span></a>, with equation 3.197
-of particular note. When using <em>msm</em> with non-periodic boundary
+<A HREF = "kspace_modify.html">kspace_modify</A> <I>mesh</I> command to manually set the
+PPPM grid size to this value.
+</P>
+<P>RMS force errors in real space for <I>ewald</I> and <I>pppm</I> are estimated
+using equation 18 of <A HREF = "#Kolafa">(Kolafa)</A>, which is also referenced as
+equation 9 of <A HREF = "#Petersen">(Petersen)</A>. RMS force errors in K-space for
+<I>ewald</I> are estimated using equation 11 of <A HREF = "#Petersen">(Petersen)</A>,
+which is similar to equation 32 of <A HREF = "#Kolafa">(Kolafa)</A>. RMS force
+errors in K-space for <I>pppm</I> are estimated using equation 38 of
+<A HREF = "#Deserno">(Deserno)</A>. RMS force errors for <I>msm</I> are estimated 
+using ideas from chapter 3 of <A HREF = "#Hardy">(Hardy)</A>, with equation 3.197
+of particular note. When using <I>msm</I> with non-periodic boundary 
 conditions, it is expected that the error estimation will be too
-pessimistic. RMS force errors for dipoles when using <em>ewald/disp</em>
-are estimated using equations 33 and 46 of <a class="reference internal" href="pair_polymorphic.html#wang"><span>(Wang)</span></a>.</p>
-<p>See the <a class="reference internal" href="kspace_modify.html"><em>kspace_modify</em></a> command for additional
-options of the K-space solvers that can be set, including a <em>force</em>
+pessimistic. RMS force errors for dipoles when using <I>ewald/disp</I>
+are estimated using equations 33 and 46 of <A HREF = "#Wang">(Wang)</A>.
+</P>
+<P>See the <A HREF = "kspace_modify.html">kspace_modify</A> command for additional
+options of the K-space solvers that can be set, including a <I>force</I>
 option for setting an absoulte RMS error in forces, as opposed to a
-relative RMS error.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+relative RMS error.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>More specifically, the <em>pppm/gpu</em> style performs charge assignment and
+issues.
+</P>
+<P>More specifically, the <I>pppm/gpu</I> style performs charge assignment and
 force interpolation calculations on the GPU.  These processes are
 performed either in single or double precision, depending on whether
 the -DFFT_SINGLE setting was specified in your lo-level Makefile, as
 discussed above.  The FFTs themselves are still calculated on the CPU.
-If <em>pppm/gpu</em> is used with a GPU-enabled pair style, part of the PPPM
+If <I>pppm/gpu</I> is used with a GPU-enabled pair style, part of the PPPM
 calculation can be performed concurrently on the GPU while other
 calculations for non-bonded and bonded force calculation are performed
-on the CPU.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+on the CPU.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP, and OPT packages respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>Note that the long-range electrostatic solvers in LAMMPS assume conducting
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>Note that the long-range electrostatic solvers in LAMMPS assume conducting
 metal (tinfoil) boundary conditions for both charge and dipole
-interactions. Vacuum boundary conditions are not currently supported.</p>
-<p>The <em>ewald/disp</em>, <em>ewald</em>, <em>pppm</em>, and <em>msm</em> styles support
+interactions. Vacuum boundary conditions are not currently supported.
+</P>
+<P>The <I>ewald/disp</I>, <I>ewald</I>, <I>pppm</I>, and <I>msm</I> styles support 
 non-orthogonal (triclinic symmetry) simulation boxes. However, triclinic
-simulation cells may not yet be supported by suffix versions of these
-styles (such as <em>pppm/cuda</em>).</p>
-<p>All of the kspace styles are part of the KSPACE package.  They are
-only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.  Note that
-the KSPACE package is installed by default.</p>
-<p>For MSM, a simulation must be 3d and one can use any combination of
-periodic, non-periodic, or shrink-wrapped boundaries (specified using
-the <a class="reference internal" href="boundary.html"><em>boundary</em></a> command).</p>
-<p>For Ewald and PPPM, a simulation must be 3d and periodic in all dimensions.
-The only exception is if the slab option is set with <a class="reference internal" href="kspace_modify.html"><em>kspace_modify</em></a>,
-in which case the xy dimensions must be periodic and the z dimension must be
-non-periodic.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="kspace_modify.html"><em>kspace_modify</em></a>, <a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/coul/long</em></a>, <a class="reference internal" href="pair_charmm.html"><em>pair_style lj/charmm/coul/long</em></a>, <a class="reference internal" href="pair_lj_long.html"><em>pair_style lj/long/coul/long</em></a>, <a class="reference internal" href="pair_buck.html"><em>pair_style buck/coul/long</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>kspace_style none
-</pre></div>
-</div>
-<hr class="docutils" />
-<p id="darden"><strong>(Darden)</strong> Darden, York, Pedersen, J Chem Phys, 98, 10089 (1993).</p>
-<p id="deserno"><strong>(Deserno)</strong> Deserno and Holm, J Chem Phys, 109, 7694 (1998).</p>
-<p id="hockney"><strong>(Hockney)</strong> Hockney and Eastwood, Computer Simulation Using Particles,
-Adam Hilger, NY (1989).</p>
-<p id="kolafa"><strong>(Kolafa)</strong> Kolafa and Perram, Molecular Simualtion, 9, 351 (1992).</p>
-<p id="petersen"><strong>(Petersen)</strong> Petersen, J Chem Phys, 103, 3668 (1995).</p>
-<p id="wang"><strong>(Wang)</strong> Wang and Holm, J Chem Phys, 115, 6277 (2001).</p>
-<p id="pollock"><strong>(Pollock)</strong> Pollock and Glosli, Comp Phys Comm, 95, 93 (1996).</p>
-<p id="cerutti"><strong>(Cerutti)</strong> Cerutti, Duke, Darden, Lybrand, Journal of Chemical Theory
-and Computation 5, 2322 (2009)</p>
-<p id="neelov"><strong>(Neelov)</strong> Neelov, Holm, J Chem Phys 132, 234103 (2010)</p>
-<p id="veld"><strong>(Veld)</strong> In &#8216;t Veld, Ismail, Grest, J Chem Phys, 127, 144711 (2007).</p>
-<p id="toukmaji"><strong>(Toukmaji)</strong> Toukmaji, Sagui, Board, and Darden, J Chem Phys, 113,
-10913 (2000).</p>
-<p id="isele-holder"><strong>(Isele-Holder)</strong> Isele-Holder, Mitchell, Ismail, J Chem Phys, 137, 174107 (2012).</p>
-<p id="isele-holder2"><strong>(Isele-Holder2)</strong> Isele-Holder, Mitchell, Hammond, Kohlmeyer, Ismail, J Chem Theory
-Comput 9, 5412 (2013).</p>
-<p id="hardy"><strong>(Hardy)</strong> David Hardy thesis: Multilevel Summation for the Fast
+simulation cells may not yet be supported by suffix versions of these 
+styles (such as <I>pppm/cuda</I>). 
+</P>
+<P>All of the kspace styles are part of the KSPACE package.  They are
+only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.  Note that
+the KSPACE package is installed by default.
+</P>
+<P>For MSM, a simulation must be 3d and one can use any combination of 
+periodic, non-periodic, or shrink-wrapped boundaries (specified using 
+the <A HREF = "boundary.html">boundary</A> command). 
+</P>
+<P>For Ewald and PPPM, a simulation must be 3d and periodic in all dimensions.  
+The only exception is if the slab option is set with <A HREF = "kspace_modify.html">kspace_modify</A>, 
+in which case the xy dimensions must be periodic and the z dimension must be 
+non-periodic.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "kspace_modify.html">kspace_modify</A>, <A HREF = "pair_lj.html">pair_style
+lj/cut/coul/long</A>, <A HREF = "pair_charmm.html">pair_style
+lj/charmm/coul/long</A>, <A HREF = "pair_lj_long.html">pair_style
+lj/long/coul/long</A>, <A HREF = "pair_buck.html">pair_style buck/coul/long</A>
+</P>
+<P><B>Default:</B>
+</P>
+<PRE>kspace_style none 
+</PRE>
+<HR>
+
+<A NAME = "Darden"></A>
+
+<P><B>(Darden)</B> Darden, York, Pedersen, J Chem Phys, 98, 10089 (1993).
+</P>
+<A NAME = "Deserno"></A>
+
+<P><B>(Deserno)</B> Deserno and Holm, J Chem Phys, 109, 7694 (1998).
+</P>
+<A NAME = "Hockney"></A>
+
+<P><B>(Hockney)</B> Hockney and Eastwood, Computer Simulation Using Particles,
+Adam Hilger, NY (1989).
+</P>
+<A NAME = "Kolafa"></A>
+
+<P><B>(Kolafa)</B> Kolafa and Perram, Molecular Simualtion, 9, 351 (1992).
+</P>
+<A NAME = "Petersen"></A>
+
+<P><B>(Petersen)</B> Petersen, J Chem Phys, 103, 3668 (1995).
+</P>
+<A NAME = "Wang"></A>
+
+<P><B>(Wang)</B> Wang and Holm, J Chem Phys, 115, 6277 (2001).
+</P>
+<A NAME = "Pollock"></A>
+
+<P><B>(Pollock)</B> Pollock and Glosli, Comp Phys Comm, 95, 93 (1996).
+</P>
+<A NAME = "Cerutti"></A>
+
+<P><B>(Cerutti)</B> Cerutti, Duke, Darden, Lybrand, Journal of Chemical Theory
+and Computation 5, 2322 (2009)
+</P>
+<A NAME = "Neelov"></A>
+
+<P><B>(Neelov)</B> Neelov, Holm, J Chem Phys 132, 234103 (2010)
+</P>
+<A NAME = "Veld"></A>
+
+<P><B>(Veld)</B> In 't Veld, Ismail, Grest, J Chem Phys, 127, 144711 (2007).
+</P>
+<A NAME = "Toukmaji"></A>
+
+<P><B>(Toukmaji)</B> Toukmaji, Sagui, Board, and Darden, J Chem Phys, 113,
+10913 (2000).
+</P>
+<A NAME = "Isele-Holder"></A>
+
+<P><B>(Isele-Holder)</B> Isele-Holder, Mitchell, Ismail, J Chem Phys, 137, 174107 (2012). 
+</P>
+<A NAME = "Isele-Holder2"></A>
+
+<P><B>(Isele-Holder2)</B> Isele-Holder, Mitchell, Hammond, Kohlmeyer, Ismail, J Chem Theory
+Comput 9, 5412 (2013).
+</P>
+<A NAME = "Hardy"></A>
+
+<P><B>(Hardy)</B> David Hardy thesis: Multilevel Summation for the Fast
 Evaluation of Forces for the Simulation of Biomolecules, University of
-Illinois at Urbana-Champaign, (2006).</p>
-<p id="hardy2"><strong>(Hardy)</strong> Hardy, Stone, Schulten, Parallel Computing 35 (2009)
-164-177.</p>
-</div>
-</div>
+Illinois at Urbana-Champaign, (2006).
+</P>
+<A NAME = "Hardy2"></A>
 
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\ No newline at end of file
+<P><B>(Hardy)</B> Hardy, Stone, Schulten, Parallel Computing 35 (2009)
+164-177.
+</P>
+</HTML>
diff --git a/doc/label.html b/doc/label.html
index 7eb98c7555..70030e6d3c 100644
--- a/doc/label.html
+++ b/doc/label.html
@@ -1,226 +1,41 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-
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-        
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-              <ul>
-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
-
-          
-        
-      </div>
-      &nbsp;
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-      </nav>
 
 
-      
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-        <div class="rst-content">
-          <div role="navigation" aria-label="breadcrumbs navigation">
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-    <li><a href="Manual.html">Docs</a> &raquo;</li>
-      
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-      <li class="wy-breadcrumbs-aside">
-        
-          
-            <a href="http://lammps.sandia.gov">Website</a>
-            <a href="Section_commands.html#comm">Commands</a>
-        
-      </li>
-  </ul>
-  <hr/>
-  
-</div>
-          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
-           <div itemprop="articleBody">
-            
-  <div class="section" id="label-command">
-<span id="index-0"></span><h1>label command<a class="headerlink" href="#label-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>label ID
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID = string used as label name</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>label xyz
-label loop
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Label this line of the input script with the chosen ID.  Unless a jump
+
+
+<HR>
+
+<H3>label command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>label ID 
+</PRE>
+<UL><LI>ID = string used as label name 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>label xyz
+label loop 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Label this line of the input script with the chosen ID.  Unless a jump
 command was used previously, this does nothing.  But if a
-<a class="reference internal" href="jump.html"><em>jump</em></a> command was used with a label argument to begin
+<A HREF = "jump.html">jump</A> command was used with a label argument to begin
 invoking this script file, then all command lines in the script prior
 to this line will be ignored.  I.e. execution of the script will begin
 at this line.  This is useful for looping over a section of the input
-script as discussed in the <a class="reference internal" href="jump.html"><em>jump</em></a> command.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-<p><strong>Related commands:</strong> none</p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
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-
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-      </div>
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-
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-        var DOCUMENTATION_OPTIONS = {
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-</html>
\ No newline at end of file
+script as discussed in the <A HREF = "jump.html">jump</A> command.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/lattice.html b/doc/lattice.html
index 22bfda2176..2e75e2157d 100644
--- a/doc/lattice.html
+++ b/doc/lattice.html
@@ -1,434 +1,267 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
-<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
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-  
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-    
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-      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
-        
-          
-          
-              <ul>
-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-      
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-      <li class="wy-breadcrumbs-aside">
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-            <a href="Section_commands.html#comm">Commands</a>
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-  </ul>
-  <hr/>
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-</div>
-          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
-           <div itemprop="articleBody">
-            
-  <div class="section" id="lattice-command">
-<span id="index-0"></span><h1>lattice command<a class="headerlink" href="#lattice-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>lattice style scale keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>none</em> or <em>sc</em> or <em>bcc</em> or <em>fcc</em> or <em>hcp</em> or <em>diamond</em> or         <em>sq</em> or <em>sq2</em> or <em>hex</em> or <em>custom</em></li>
-<li>scale = scale factor between lattice and simulation box</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>scale = reduced density rho* (for LJ units)
-  scale = lattice constant in distance units (for all other units)
-</pre></div>
-</div>
-<ul class="simple">
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>origin</em> or <em>orient</em> or <em>spacing</em> or <em>a1</em> or <em>a2</em> or <em>a3</em> or <em>basis</em></li>
-</ul>
-<pre class="literal-block">
-<em>origin</em> values = x y z
-    x,y,z = fractions of a unit cell (0 &lt;= x,y,z &lt; 1)
-  <em>orient</em> values = dim i j k
-    dim = <em>x</em> or <em>y</em> or <em>z</em>
+
+
+<HR>
+
+<H3>lattice command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>lattice style scale keyword values ... 
+</PRE>
+<UL><LI>style = <I>none</I> or <I>sc</I> or <I>bcc</I> or <I>fcc</I> or <I>hcp</I> or <I>diamond</I> or         <I>sq</I> or <I>sq2</I> or <I>hex</I> or <I>custom</I> 
+
+<LI>scale = scale factor between lattice and simulation box 
+
+<PRE>  scale = reduced density rho* (for LJ units)
+  scale = lattice constant in distance units (for all other units) 
+</PRE>
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>origin</I> or <I>orient</I> or <I>spacing</I> or <I>a1</I> or <I>a2</I> or <I>a3</I> or <I>basis</I> 
+
+<PRE>  <I>origin</I> values = x y z
+    x,y,z = fractions of a unit cell (0 <= x,y,z < 1)
+  <I>orient</I> values = dim i j k
+    dim = <I>x</I> or <I>y</I> or <I>z</I>
     i,j,k = integer lattice directions
-  <em>spacing</em> values = dx dy dz
+  <I>spacing</I> values = dx dy dz
     dx,dy,dz = lattice spacings in the x,y,z box directions
-  <em>a1</em>,*a2*,*a3* values = x y z
+  <I>a1</I>,<I>a2</I>,<I>a3</I> values = x y z
     x,y,z = primitive vector components that define unit cell
-  <em>basis</em> values = x y z
-    x,y,z = fractional coords of a basis atom (0 &lt;= x,y,z &lt; 1)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>lattice fcc 3.52
+  <I>basis</I> values = x y z
+    x,y,z = fractional coords of a basis atom (0 <= x,y,z < 1) 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>lattice fcc 3.52
 lattice hex 0.85
 lattice sq 0.8 origin 0.0 0.5 0.0 orient x 1 1 0 orient y -1 1 0
-lattice custom 3.52 a1 1.0 0.0 0.0 a2 0.5 1.0 0.0 a3 0.0 0.0 0.5 &amp;
+lattice custom 3.52 a1 1.0 0.0 0.0 a2 0.5 1.0 0.0 a3 0.0 0.0 0.5 &
                     basis 0.0 0.0 0.0 basis 0.5 0.5 0.5
-lattice none 2.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a lattice for use by other commands.  In LAMMPS, a lattice is
+lattice none 2.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a lattice for use by other commands.  In LAMMPS, a lattice is
 simply a set of points in space, determined by a unit cell with basis
 atoms, that is replicated infinitely in all dimensions.  The arguments
 of the lattice command can be used to define a wide variety of
-crystallographic lattices.</p>
-<p>A lattice is used by LAMMPS in two ways.  First, the
-<a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command creates atoms on the lattice
+crystallographic lattices.
+</P>
+<P>A lattice is used by LAMMPS in two ways.  First, the
+<A HREF = "create_atoms.html">create_atoms</A> command creates atoms on the lattice
 points inside the simulation box.  Note that the
-<a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command allows different atom types
+<A HREF = "create_atoms.html">create_atoms</A> command allows different atom types
 to be assigned to different basis atoms of the lattice.  Second, the
 lattice spacing in the x,y,z dimensions implied by the lattice, can be
 used by other commands as distance units
-(e.g. <a class="reference internal" href="create_box.html"><em>create_box</em></a>, <a class="reference internal" href="region.html"><em>region</em></a> and
-<a class="reference internal" href="velocity.html"><em>velocity</em></a>), which are often convenient to use when the
-underlying problem geometry is atoms on a lattice.</p>
-<p>The lattice style must be consistent with the dimension of the
-simulation - see the <a class="reference internal" href="dimension.html"><em>dimension</em></a> command.  Styles <em>sc</em>
-or <em>bcc</em> or <em>fcc</em> or <em>hcp</em> or <em>diamond</em> are for 3d problems.  Styles
-<em>sq</em> or <em>sq2</em> or <em>hex</em> are for 2d problems.  Style <em>custom</em> can be
-used for either 2d or 3d problems.</p>
-<p>A lattice consists of a unit cell, a set of basis atoms within that
+(e.g. <A HREF = "create_box.html">create_box</A>, <A HREF = "region.html">region</A> and
+<A HREF = "velocity.html">velocity</A>), which are often convenient to use when the
+underlying problem geometry is atoms on a lattice.
+</P>
+<P>The lattice style must be consistent with the dimension of the
+simulation - see the <A HREF = "dimension.html">dimension</A> command.  Styles <I>sc</I>
+or <I>bcc</I> or <I>fcc</I> or <I>hcp</I> or <I>diamond</I> are for 3d problems.  Styles
+<I>sq</I> or <I>sq2</I> or <I>hex</I> are for 2d problems.  Style <I>custom</I> can be
+used for either 2d or 3d problems.
+</P>
+<P>A lattice consists of a unit cell, a set of basis atoms within that
 cell, and a set of transformation parameters (scale, origin, orient)
 that map the unit cell into the simulation box.  The vectors a1,a2,a3
 are the edge vectors of the unit cell.  This is the nomenclature for
-&#8220;primitive&#8221; vectors in solid-state crystallography, but in LAMMPS the
-unit cell they determine does not have to be a &#8220;primitive cell&#8221; of
-minimum volume.</p>
-<p>Note that the lattice command can be used multiple times in an input
+"primitive" vectors in solid-state crystallography, but in LAMMPS the
+unit cell they determine does not have to be a "primitive cell" of
+minimum volume.
+</P>
+<P>Note that the lattice command can be used multiple times in an input
 script.  Each time it is invoked, the lattice attributes are
 re-defined and are used for all subsequent commands (that use lattice
 attributes).  For example, a sequence of lattice,
-<a class="reference internal" href="region.html"><em>region</em></a>, and <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> commands
+<A HREF = "region.html">region</A>, and <A HREF = "create_atoms.html">create_atoms</A> commands
 can be repeated multiple times to build a poly-crystalline model with
 different geometric regions populated with atoms in different lattice
-orientations.</p>
-<hr class="docutils" />
-<p>A lattice of style <em>none</em> does not define a unit cell and basis set,
-so it cannot be used with the <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>
+orientations.
+</P>
+<HR>
+
+<P>A lattice of style <I>none</I> does not define a unit cell and basis set,
+so it cannot be used with the <A HREF = "create_atoms.html">create_atoms</A>
 command.  However it does define a lattice spacing via the specified
 scale parameter.  As explained above the lattice spacings in x,y,z can
 be used by other commands as distance units.  No additional
-keyword/value pairs can be specified for the <em>none</em> style.  By
-default, a &#8220;lattice none 1.0&#8221; is defined, which means the lattice
+keyword/value pairs can be specified for the <I>none</I> style.  By
+default, a "lattice none 1.0" is defined, which means the lattice
 spacing is the same as one distance unit, as defined by the
-<a class="reference internal" href="units.html"><em>units</em></a> command.</p>
-<p>Lattices of style <em>sc</em>, <em>fcc</em>, <em>bcc</em>, and <em>diamond</em> are 3d lattices
+<A HREF = "units.html">units</A> command.
+</P>
+<P>Lattices of style <I>sc</I>, <I>fcc</I>, <I>bcc</I>, and <I>diamond</I> are 3d lattices
 that define a cubic unit cell with edge length = 1.0.  This means a1 =
-1 0 0, a2 = 0 1 0, and a3 = 0 0 1.  Style <em>hcp</em> has a1 = 1 0 0, a2 = 0
+1 0 0, a2 = 0 1 0, and a3 = 0 0 1.  Style <I>hcp</I> has a1 = 1 0 0, a2 = 0
 sqrt(3) 0, and a3 = 0 0 sqrt(8/3).  The placement of the basis atoms
 within the unit cell are described in any solid-state physics text.  A
-<em>sc</em> lattice has 1 basis atom at the lower-left-bottom corner of the
-cube.  A <em>bcc</em> lattice has 2 basis atoms, one at the corner and one at
-the center of the cube.  A <em>fcc</em> lattice has 4 basis atoms, one at the
-corner and 3 at the cube face centers.  A <em>hcp</em> lattice has 4 basis
-atoms, two in the z = 0 plane and 2 in the z = 0.5 plane.  A <em>diamond</em>
-lattice has 8 basis atoms.</p>
-<p>Lattices of style <em>sq</em> and <em>sq2</em> are 2d lattices that define a square
+<I>sc</I> lattice has 1 basis atom at the lower-left-bottom corner of the
+cube.  A <I>bcc</I> lattice has 2 basis atoms, one at the corner and one at
+the center of the cube.  A <I>fcc</I> lattice has 4 basis atoms, one at the
+corner and 3 at the cube face centers.  A <I>hcp</I> lattice has 4 basis
+atoms, two in the z = 0 plane and 2 in the z = 0.5 plane.  A <I>diamond</I>
+lattice has 8 basis atoms.
+</P>
+<P>Lattices of style <I>sq</I> and <I>sq2</I> are 2d lattices that define a square
 unit cell with edge length = 1.0.  This means a1 = 1 0 0 and a2 = 0 1
-0.  A <em>sq</em> lattice has 1 basis atom at the lower-left corner of the
-square.  A <em>sq2</em> lattice has 2 basis atoms, one at the corner and one
-at the center of the square.  A <em>hex</em> style is also a 2d lattice, but
+0.  A <I>sq</I> lattice has 1 basis atom at the lower-left corner of the
+square.  A <I>sq2</I> lattice has 2 basis atoms, one at the corner and one
+at the center of the square.  A <I>hex</I> style is also a 2d lattice, but
 the unit cell is rectangular, with a1 = 1 0 0 and a2 = 0 sqrt(3) 0.
 It has 2 basis atoms, one at the corner and one at the center of the
-rectangle.</p>
-<p>A lattice of style <em>custom</em> allows you to specify a1, a2, a3, and a
+rectangle.
+</P>
+<P>A lattice of style <I>custom</I> allows you to specify a1, a2, a3, and a
 list of basis atoms to put in the unit cell.  By default, a1 and a2
 and a3 are 3 orthogonal unit vectors (edges of a unit cube).  But you
 can specify them to be of any length and non-orthogonal to each other,
-so that they describe a tilted parallelepiped.  Via the <em>basis</em>
+so that they describe a tilted parallelepiped.  Via the <I>basis</I>
 keyword you add atoms, one at a time, to the unit cell.  Its arguments
-are fractional coordinates (0.0 &lt;= x,y,z &lt; 1.0).  The position vector
+are fractional coordinates (0.0 <= x,y,z < 1.0).  The position vector
 x of a basis atom within the unit cell is thus a linear combination of
-the the unit cell&#8217;s 3 edge vectors, i.e. x = bx a1 + by a2 + bz a3,
-where bx,by,bz are the 3 values specified for the <em>basis</em> keyword.</p>
-<hr class="docutils" />
-<p>This sub-section discusses the arguments that determine how the
+the the unit cell's 3 edge vectors, i.e. x = bx a1 + by a2 + bz a3,
+where bx,by,bz are the 3 values specified for the <I>basis</I> keyword.
+</P>
+<HR>
+
+<P>This sub-section discusses the arguments that determine how the
 idealized unit cell is transformed into a lattice of points within the
-simulation box.</p>
-<p>The <em>scale</em> argument determines how the size of the unit cell will be
+simulation box.
+</P>
+<P>The <I>scale</I> argument determines how the size of the unit cell will be
 scaled when mapping it into the simulation box.  I.e. it determines a
 multiplicative factor to apply to the unit cell, to convert it to a
 lattice of the desired size and distance units in the simulation box.
-The meaning of the <em>scale</em> argument depends on the <a class="reference internal" href="units.html"><em>units</em></a>
-being used in your simulation.</p>
-<p>For all unit styles except <em>lj</em>, the scale argument is specified in
-the distance units defined by the unit style.  For example, in <em>real</em>
-or <em>metal</em> units, if the unit cell is a unit cube with edge length
+The meaning of the <I>scale</I> argument depends on the <A HREF = "units.html">units</A>
+being used in your simulation.
+</P>
+<P>For all unit styles except <I>lj</I>, the scale argument is specified in
+the distance units defined by the unit style.  For example, in <I>real</I>
+or <I>metal</I> units, if the unit cell is a unit cube with edge length
 1.0, specifying scale = 3.52 would create a cubic lattice with a
-spacing of 3.52 Angstroms.  In <em>cgs</em> units, the spacing would be 3.52
-cm.</p>
-<p>For unit style <em>lj</em>, the scale argument is the Lennard-Jones reduced
+spacing of 3.52 Angstroms.  In <I>cgs</I> units, the spacing would be 3.52
+cm.
+</P>
+<P>For unit style <I>lj</I>, the scale argument is the Lennard-Jones reduced
 density, typically written as rho*.  LAMMPS converts this value into
-the multiplicative factor via the formula &#8220;factor^dim = rho/rho*&#8221;,
+the multiplicative factor via the formula "factor^dim = rho/rho*",
 where rho = N/V with V = the volume of the lattice unit cell and N =
 the number of basis atoms in the unit cell (described below), and dim
 = 2 or 3 for the dimensionality of the simulation.  Effectively, this
 means that if LJ particles of size sigma = 1.0 are used in the
 simulation, the lattice of particles will be at the desired reduced
-density.</p>
-<p>The <em>origin</em> option specifies how the unit cell will be shifted or
+density.
+</P>
+<P>The <I>origin</I> option specifies how the unit cell will be shifted or
 translated when mapping it into the simulation box.  The x,y,z values
-are fractional values (0.0 &lt;= x,y,z &lt; 1.0) meaning shift the lattice
+are fractional values (0.0 <= x,y,z < 1.0) meaning shift the lattice
 by a fraction of the lattice spacing in each dimension.  The meaning
-of &#8220;lattice spacing&#8221; is discussed below.</p>
-<p>The <em>orient</em> option specifies how the unit cell will be rotated when
-mapping it into the simulation box.  The <em>dim</em> argument is one of the
+of "lattice spacing" is discussed below.
+</P>
+<P>The <I>orient</I> option specifies how the unit cell will be rotated when
+mapping it into the simulation box.  The <I>dim</I> argument is one of the
 3 coordinate axes in the simulation box.  The other 3 arguments are
 the crystallographic direction in the lattice that you want to orient
-along that axis, specified as integers.  E.g. &#8220;orient x 2 1 0&#8221; means
+along that axis, specified as integers.  E.g. "orient x 2 1 0" means
 the x-axis in the simulation box will be the [210] lattice
 direction, and similarly for y and z.  The 3 lattice directions you
 specify do not have to be unit vectors, but they must be mutually
 orthogonal and obey the right-hand rule, i.e. (X cross Y) points in
-the Z direction.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The preceding paragraph describing lattice directions
+the Z direction.
+</P>
+<P>IMPORTANT NOTE: The preceding paragraph describing lattice directions
 is only valid for orthogonal cubic unit cells (or square in 2d).  If
-you are using a <em>hcp</em> or <em>hex</em> lattice or the more general lattice
-style <em>custom</em> with non-orthogonal a1,a2,a3 vectors, then you should
-think of the 3 <em>orient</em> vectors as creating a 3x3 rotation matrix
+you are using a <I>hcp</I> or <I>hex</I> lattice or the more general lattice
+style <I>custom</I> with non-orthogonal a1,a2,a3 vectors, then you should
+think of the 3 <I>orient</I> vectors as creating a 3x3 rotation matrix
 which is applied to a1,a2,a3 to rotate the original unit cell to a new
-orientation in the simulation box.</p>
-</div>
-<hr class="docutils" />
-<p>Several LAMMPS commands have the option to use distance units that are
-inferred from &#8220;lattice spacings&#8221; in the x,y,z box directions.
-E.g. the <a class="reference internal" href="region.html"><em>region</em></a> command can create a block of size
-10x20x20, where 10 means 10 lattice spacings in the x direction.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Though they are called lattice spacings, all the
-commands that have a &#8220;units lattice&#8221; option, simply use the 3 values
+orientation in the simulation box.
+</P>
+<HR>
+
+<P>Several LAMMPS commands have the option to use distance units that are
+inferred from "lattice spacings" in the x,y,z box directions.
+E.g. the <A HREF = "region.html">region</A> command can create a block of size
+10x20x20, where 10 means 10 lattice spacings in the x direction.  
+</P>
+<P>IMPORTANT NOTE: Though they are called lattice spacings, all the
+commands that have a "units lattice" option, simply use the 3 values
 as scale factors on the distance units defined by the
-<a class="reference internal" href="units.html"><em>units</em></a> command.  Thus if you do not like the lattice
+<A HREF = "units.html">units</A> command.  Thus if you do not like the lattice
 spacings computed by LAMMPS (e.g. for a non-orthogonal or rotated unit
 cell), you can define the 3 values to be whatever you wish, via the
-<em>spacing</em> option.</p>
-</div>
-<p>If the <em>spacing</em> option is not specified, the lattice spacings are
+<I>spacing</I> option.
+</P>
+<P>If the <I>spacing</I> option is not specified, the lattice spacings are
 computed by LAMMPS in the following way.  A unit cell of the lattice
 is mapped into the simulation box (scaled and rotated), so that it now
 has (perhaps) a modified size and orientation.  The lattice spacing in
 X is defined as the difference between the min/max extent of the x
 coordinates of the 8 corner points of the modified unit cell (4 in
 2d).  Similarly, the Y and Z lattice spacings are defined as the
-difference in the min/max of the y and z coordinates.</p>
-<p>Note that if the unit cell is orthogonal with axis-aligned edges (no
-rotation via the <em>orient</em> keyword), then the lattice spacings in each
+difference in the min/max of the y and z coordinates.
+</P>
+<P>Note that if the unit cell is orthogonal with axis-aligned edges (no
+rotation via the <I>orient</I> keyword), then the lattice spacings in each
 dimension are simply the scale factor (described above) multiplied by
-the length of a1,a2,a3.  Thus a <em>hex</em> style lattice with a scale
+the length of a1,a2,a3.  Thus a <I>hex</I> style lattice with a scale
 factor of 3.0 Angstroms, would have a lattice spacing of 3.0 in x and
-3*sqrt(3.0) in y.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">For non-orthogonal unit cells and/or when a rotation
-is applied via the <em>orient</em> keyword, then the lattice spacings
+3*sqrt(3.0) in y.
+</P>
+<P>IMPORTANT NOTE: For non-orthogonal unit cells and/or when a rotation
+is applied via the <I>orient</I> keyword, then the lattice spacings
 computed by LAMMPS are typically less intuitive.  In particular, in
 these cases, there is no guarantee that a particular lattice spacing
 is an integer multiple of the periodicity of the lattice in that
 direction.  Thus, if you create an orthogonal periodic simulation box
 whose size in a dimension is a multiple of the lattice spacing, and
-then fill it with atoms via the <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>
+then fill it with atoms via the <A HREF = "create_atoms.html">create_atoms</A>
 command, you will NOT necessarily create a periodic system.
-I.e. atoms may overlap incorrectly at the faces of the simulation box.</p>
-</div>
-<p>The <em>spacing</em> option sets the 3 lattice spacings directly.  All must
+I.e. atoms may overlap incorrectly at the faces of the simulation box.
+</P>
+<P>The <I>spacing</I> option sets the 3 lattice spacings directly.  All must
 be non-zero (use 1.0 for dz in a 2d simulation).  The specified values
 are multiplied by the multiplicative factor described above that is
 associated with the scale factor.  Thus a spacing of 1.0 means one
 unit cell edge length independent of the scale factor.  As mentioned
 above, this option can be useful if the spacings LAMMPS computes are
 inconvenient to use in subsequent commands, which can be the case for
-non-orthogonal or rotated lattices.</p>
-<p>Note that whenever the lattice command is used, the values of the
+non-orthogonal or rotated lattices.
+</P>
+<P>Note that whenever the lattice command is used, the values of the
 lattice spacings LAMMPS calculates are printed out.  Thus their effect
-in commands that use the spacings should be decipherable.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>The <em>a1,a2,a3,basis</em> keywords can only be used with style <em>custom</em>.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dimension.html"><em>dimension</em></a>, <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>,
-<a class="reference internal" href="region.html"><em>region</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>lattice none 1.0
-</pre></div>
-</div>
-<p>For other lattice styles, the option defaults are origin = 0.0 0.0
+in commands that use the spacings should be decipherable.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>The <I>a1,a2,a3,basis</I> keywords can only be used with style <I>custom</I>.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dimension.html">dimension</A>, <A HREF = "create_atoms.html">create_atoms</A>,
+<A HREF = "region.html">region</A>
+</P>
+<P><B>Default:</B>
+</P>
+<PRE>lattice none 1.0 
+</PRE>
+<P>For other lattice styles, the option defaults are origin = 0.0 0.0
 0.0, orient = x 1 0 0, orient = y 0 1 0, orient = z 0 0 1, a1 = 1 0 0,
-a2 = 0 1 0, and a3 = 0 0 1.</p>
-</div>
-</div>
-
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\ No newline at end of file
+a2 = 0 1 0, and a3 = 0 0 1.
+</P>
+</HTML>
diff --git a/doc/log.html b/doc/log.html
index 02062b34a6..e583a10ea3 100644
--- a/doc/log.html
+++ b/doc/log.html
@@ -1,235 +1,51 @@
+<HTML>
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-            
-  <div class="section" id="log-command">
-<span id="index-0"></span><h1>log command<a class="headerlink" href="#log-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>log file keyword
-</pre></div>
-</div>
-<ul class="simple">
-<li>file = name of new logfile</li>
-<li>keyword = <em>append</em> if output should be appended to logfile (optional)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>log log.equil
-log log.equil append
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command closes the current LAMMPS log file, opens a new file with
+
+
+<HR>
+
+<H3>log command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>log file keyword 
+</PRE>
+<UL><LI>file = name of new logfile
+<LI>keyword = <I>append</I> if output should be appended to logfile (optional) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>log log.equil
+log log.equil append 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This command closes the current LAMMPS log file, opens a new file with
 the specified name, and begins logging information to it.  If the
-specified file name is <em>none</em>, then no new log file is opened.  If the
-optional keyword <em>append</em> is specified, then output will be appended
-to an existing log file, instead of overwriting it.</p>
-<p>If multiple processor partitions are being used, the file name should
+specified file name is <I>none</I>, then no new log file is opened.  If the
+optional keyword <I>append</I> is specified, then output will be appended
+to an existing log file, instead of overwriting it.
+</P>
+<P>If multiple processor partitions are being used, the file name should
 be a variable, so that different processors do not attempt to write to
-the same log file.</p>
-<p>The file &#8220;log.lammps&#8221; is the default log file for a LAMMPS run.  The
+the same log file.
+</P>
+<P>The file "log.lammps" is the default log file for a LAMMPS run.  The
 name of the initial log file can also be set by the command-line
-switch -log.  See <a class="reference internal" href="Section_start.html#start-7"><span>Section_start 6</span></a> for
-details.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-<p><strong>Related commands:</strong> none</p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The default LAMMPS log file is named log.lammps</p>
-</div>
-</div>
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\ No newline at end of file
+switch -log.  See <A HREF = "Section_start.html#start_7">Section_start 6</A> for
+details.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><B>Default:</B>
+</P>
+<P>The default LAMMPS log file is named log.lammps
+</P>
+</HTML>
diff --git a/doc/mass.html b/doc/mass.html
index f9d8533e20..1fa0e43775 100644
--- a/doc/mass.html
+++ b/doc/mass.html
@@ -1,262 +1,89 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-            <a href="Section_commands.html#comm">Commands</a>
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-          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
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-            
-  <div class="section" id="mass-command">
-<span id="index-0"></span><h1>mass command<a class="headerlink" href="#mass-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>mass I value
-</pre></div>
-</div>
-<ul class="simple">
-<li>I = atom type (see asterisk form below)</li>
-<li>value = mass</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>mass 1 1.0
+
+
+<HR>
+
+<H3>mass command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>mass I value 
+</PRE>
+<UL><LI>I = atom type (see asterisk form below)
+<LI>value = mass 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>mass 1 1.0
 mass * 62.5
-mass 2* 62.5
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Set the mass for all atoms of one or more atom types.  Per-type mass
-values can also be set in the <a class="reference internal" href="read_data.html"><em>read_data</em></a> data file
-using the &#8220;Masses&#8221; keyword.  See the <a class="reference internal" href="units.html"><em>units</em></a> command for
-what mass units to use.</p>
-<p>The I index can be specified in one of two ways.  An explicit numeric
+mass 2* 62.5 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Set the mass for all atoms of one or more atom types.  Per-type mass
+values can also be set in the <A HREF = "read_data.html">read_data</A> data file
+using the "Masses" keyword.  See the <A HREF = "units.html">units</A> command for
+what mass units to use.
+</P>
+<P>The I index can be specified in one of two ways.  An explicit numeric
 value can be used, as in the 1st example above.  Or a wild-card
 asterisk can be used to set the mass for multiple atom types.  This
-takes the form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N = the number of
+takes the form "*" or "*n" or "n*" or "m*n".  If N = the number of
 atom types, then an asterisk with no numeric values means all types
 from 1 to N.  A leading asterisk means all types from 1 to n
 (inclusive).  A trailing asterisk means all types from n to N
 (inclusive).  A middle asterisk means all types from m to n
-(inclusive).</p>
-<p>A line in a <a class="reference internal" href="read_data.html"><em>data file</em></a> that follows the &#8220;Masses&#8221;
+(inclusive).
+</P>
+<P>A line in a <A HREF = "read_data.html">data file</A> that follows the "Masses"
 keyword specifies mass using the same format as the arguments of the
 mass command in an input script, except that no wild-card asterisk can
-be used.  For example, under the &#8220;Masses&#8221; section of a data file, the
-line that corresponds to the 1st example above would be listed as</p>
-<div class="highlight-python"><div class="highlight"><pre>1 1.0
-</pre></div>
-</div>
-<p>Note that the mass command can only be used if the <a class="reference internal" href="atom_style.html"><em>atom style</em></a> requires per-type atom mass to be set.
-Currently, all but the <em>sphere</em> and <em>ellipsoid</em> and <em>peri</em> styles do.
+be used.  For example, under the "Masses" section of a data file, the
+line that corresponds to the 1st example above would be listed as
+</P>
+<PRE>1 1.0 
+</PRE>
+<P>Note that the mass command can only be used if the <A HREF = "atom_style.html">atom
+style</A> requires per-type atom mass to be set.
+Currently, all but the <I>sphere</I> and <I>ellipsoid</I> and <I>peri</I> styles do.
 They require mass to be set for individual particles, not types.
 Per-atom masses are defined in the data file read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command, or set to default values by the
-<a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command.  Per-atom masses can also be
-set to new values by the <a class="reference internal" href="set.html"><em>set mass</em></a> or <a class="reference internal" href="set.html"><em>set density</em></a>
-commands.</p>
-<p>Also note that <a class="reference internal" href="pair_eam.html"><em>pair_style eam</em></a> and <a class="reference internal" href="pair_bop.html"><em>pair_style bop</em></a> commands define the masses of atom types in their
+<A HREF = "read_data.html">read_data</A> command, or set to default values by the
+<A HREF = "create_atoms.html">create_atoms</A> command.  Per-atom masses can also be
+set to new values by the <A HREF = "set.html">set mass</A> or <A HREF = "set.html">set density</A>
+commands.
+</P>
+<P>Also note that <A HREF = "pair_eam.html">pair_style eam</A> and <A HREF = "pair_bop.html">pair_style
+bop</A> commands define the masses of atom types in their
 respective potential files, in which case the mass command is normally
-not used.</p>
-<p>If you define a <a class="reference internal" href="atom_style.html"><em>hybrid atom style</em></a> which includes one
+not used.
+</P>
+<P>If you define a <A HREF = "atom_style.html">hybrid atom style</A> which includes one
 (or more) sub-styles which require per-type mass and one (or more)
 sub-styles which require per-atom mass, then you must define both.
 However, in this case the per-type mass will be ignored; only the
-per-atom mass will be used by LAMMPS.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command must come after the simulation box is defined by a
-<a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>, or
-<a class="reference internal" href="create_box.html"><em>create_box</em></a> command.</p>
-<p>All masses must be defined before a simulation is run.  They must also
-all be defined before a <a class="reference internal" href="velocity.html"><em>velocity</em></a> or <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command is used.</p>
-<p>The mass assigned to any type or atom must be &gt; 0.0.</p>
-<p><strong>Related commands:</strong> none</p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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\ No newline at end of file
+per-atom mass will be used by LAMMPS.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This command must come after the simulation box is defined by a
+<A HREF = "read_data.html">read_data</A>, <A HREF = "read_restart.html">read_restart</A>, or
+<A HREF = "create_box.html">create_box</A> command.
+</P>
+<P>All masses must be defined before a simulation is run.  They must also
+all be defined before a <A HREF = "velocity.html">velocity</A> or <A HREF = "fix_shake.html">fix
+shake</A> command is used.
+</P>
+<P>The mass assigned to any type or atom must be > 0.0.
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/min_modify.html b/doc/min_modify.html
index 3ae9dac98f..d9298f9b69 100644
--- a/doc/min_modify.html
+++ b/doc/min_modify.html
@@ -1,266 +1,83 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
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-            
-  <div class="section" id="min-modify-command">
-<span id="index-0"></span><h1>min_modify command<a class="headerlink" href="#min-modify-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>min_modify keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>one or more keyword/value pairs may be listed</li>
-</ul>
-<pre class="literal-block">
-keyword = <em>dmax</em> or <em>line</em>
-  <em>dmax</em> value = max
+
+
+<HR>
+
+<H3>min_modify command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>min_modify keyword values ... 
+</PRE>
+<UL><LI>one or more keyword/value pairs may be listed 
+
+<PRE>keyword = <I>dmax</I> or <I>line</I>
+  <I>dmax</I> value = max
     max = maximum distance for line search to move (distance units)
-  <em>line</em> value = <em>backtrack</em> or <em>quadratic</em> or <em>forcezero</em>
-    backtrack,quadratic,forcezero = style of linesearch to use
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>min_modify dmax 0.2
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command sets parameters that affect the energy minimization
-algorithms selected by the <a class="reference internal" href="min_style.html"><em>min_style</em></a> command.  The
+  <I>line</I> value = <I>backtrack</I> or <I>quadratic</I> or <I>forcezero</I>
+    backtrack,quadratic,forcezero = style of linesearch to use 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>min_modify dmax 0.2 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This command sets parameters that affect the energy minimization
+algorithms selected by the <A HREF = "min_style.html">min_style</A> command.  The
 various settings may affect the convergence rate and overall number of
 force evaluations required by a minimization, so users can experiment
-with these parameters to tune their minimizations.</p>
-<p>The <em>cg</em> and <em>sd</em> minimization styles have an outer iteration and an
+with these parameters to tune their minimizations.
+</P>
+<P>The <I>cg</I> and <I>sd</I> minimization styles have an outer iteration and an
 inner iteration which is steps along a one-dimensional line search in
-a particular search direction.  The <em>dmax</em> parameter is how far any
+a particular search direction.  The <I>dmax</I> parameter is how far any
 atom can move in a single line search in any dimension (x, y, or z).
-For the <em>quickmin</em> and <em>fire</em> minimization styles, the <em>dmax</em> setting
+For the <I>quickmin</I> and <I>fire</I> minimization styles, the <I>dmax</I> setting
 is how far any atom can move in a single iteration (timestep).  Thus a
-value of 0.1 in real <a class="reference internal" href="units.html"><em>units</em></a> means no atom will move
+value of 0.1 in real <A HREF = "units.html">units</A> means no atom will move
 further than 0.1 Angstroms in a single outer iteration.  This prevents
 highly overlapped atoms from being moved long distances (e.g. through
-another atom) due to large forces.</p>
-<p>The choice of line search algorithm for the <em>cg</em> and <em>sd</em> minimization
-styles can be selected via the <em>line</em> keyword.
-The default <em>quadratic</em> line search algorithm starts out using
+another atom) due to large forces.
+</P>
+<P>The choice of line search algorithm for the <I>cg</I> and <I>sd</I> minimization
+styles can be selected via the <I>line</I> keyword.  
+The default <I>quadratic</I> line search algorithm starts out using 
 the robust backtracking method described below. However, once
 the system gets close to a local
 minimum and the linesearch steps get small, so that the energy
-is approximately quadratic in the step length, it uses the
+is approximately quadratic in the step length, it uses the 
 estimated location of zero gradient as the linesearch step,
-provided the energy change is downhill.
+provided the energy change is downhill. 
 This becomes more efficient than backtracking
-for highly-converged relaxations. The <em>forcezero</em>
-line search algorithm is similar to <em>quadratic</em>.
-It may be more efficient than <em>quadratic</em> on some systems.</p>
-<p>The backtracking search is robust and should always find a local energy
-minimum.  However, it will &#8220;converge&#8221; when it can no longer reduce the
+for highly-converged relaxations. The <I>forcezero</I> 
+line search algorithm is similar to <I>quadratic</I>.
+It may be more efficient than <I>quadratic</I> on some systems.
+</P>
+<P>The backtracking search is robust and should always find a local energy
+minimum.  However, it will "converge" when it can no longer reduce the
 energy of the system.  Individual atom forces may still be larger than
 desired at this point, because the energy change is measured as the
 difference of two large values (energy before and energy after) and
 that difference may be smaller than machine epsilon even if atoms
-could move in the gradient direction to reduce forces further.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="min_style.html"><em>min_style</em></a>, <a class="reference internal" href="minimize.html"><em>minimize</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are dmax = 0.1 and line = quadratic.</p>
-</div>
-</div>
-
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+could move in the gradient direction to reduce forces further.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "min_style.html">min_style</A>, <A HREF = "minimize.html">minimize</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are dmax = 0.1 and line = quadratic.
+</P>
+</HTML>
diff --git a/doc/min_style.html b/doc/min_style.html
index 6a08b673e9..740ca261e1 100644
--- a/doc/min_style.html
+++ b/doc/min_style.html
@@ -1,284 +1,104 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Page</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-  <div class="section" id="min-style-command">
-<span id="index-0"></span><h1>min_style command<a class="headerlink" href="#min-style-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>min_style style
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>cg</em> or <em>hftn</em> or <em>sd</em> or <em>quickmin</em> or <em>fire</em></li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>min_style cg
-min_style fire
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Choose a minimization algorithm to use when a <a class="reference internal" href="minimize.html"><em>minimize</em></a>
-command is performed.</p>
-<p>Style <em>cg</em> is the Polak-Ribiere version of the conjugate gradient (CG)
+
+
+<HR>
+
+<H3>min_style command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>min_style style 
+</PRE>
+<UL><LI>style = <I>cg</I> or <I>hftn</I> or <I>sd</I> or <I>quickmin</I> or <I>fire</I> 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>min_style cg
+min_style fire 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Choose a minimization algorithm to use when a <A HREF = "minimize.html">minimize</A>
+command is performed.
+</P>
+<P>Style <I>cg</I> is the Polak-Ribiere version of the conjugate gradient (CG)
 algorithm.  At each iteration the force gradient is combined with the
 previous iteration information to compute a new search direction
 perpendicular (conjugate) to the previous search direction.  The PR
 variant affects how the direction is chosen and how the CG method is
 restarted when it ceases to make progress.  The PR variant is thought
-to be the most effective CG choice for most problems.</p>
-<p>Style <em>hftn</em> is a Hessian-free truncated Newton algorithm.  At each
+to be the most effective CG choice for most problems.
+</P>
+<P>Style <I>hftn</I> is a Hessian-free truncated Newton algorithm.  At each
 iteration a quadratic model of the energy potential is solved by a
 conjugate gradient inner iteration.  The Hessian (second derivatives)
 of the energy is not formed directly, but approximated in each
 conjugate search direction by a finite difference directional
 derivative.  When close to an energy minimum, the algorithm behaves
 like a Newton method and exhibits a quadratic convergence rate to high
-accuracy.  In most cases the behavior of <em>hftn</em> is similar to <em>cg</em>,
-but it offers an alternative if <em>cg</em> seems to perform poorly.  This
-style is not affected by the <a class="reference internal" href="min_modify.html"><em>min_modify</em></a> command.</p>
-<p>Style <em>sd</em> is a steepest descent algorithm.  At each iteration, the
+accuracy.  In most cases the behavior of <I>hftn</I> is similar to <I>cg</I>,
+but it offers an alternative if <I>cg</I> seems to perform poorly.  This
+style is not affected by the <A HREF = "min_modify.html">min_modify</A> command.
+</P>
+<P>Style <I>sd</I> is a steepest descent algorithm.  At each iteration, the
 search direction is set to the downhill direction corresponding to the
 force vector (negative gradient of energy).  Typically, steepest
 descent will not converge as quickly as CG, but may be more robust in
-some situations.</p>
-<p>Style <em>quickmin</em> is a damped dynamics method described in
-<a class="reference internal" href="#sheppard"><span>(Sheppard)</span></a>, where the damping parameter is related to the
+some situations.
+</P>
+<P>Style <I>quickmin</I> is a damped dynamics method described in
+<A HREF = "#Sheppard">(Sheppard)</A>, where the damping parameter is related to the
 projection of the velocity vector along the current force vector for
 each atom.  The velocity of each atom is initialized to 0.0 by this
-style, at the beginning of a minimization.</p>
-<p>Style <em>fire</em> is a damped dynamics method described in
-<a class="reference internal" href="#bitzek"><span>(Bitzek)</span></a>, which is similar to <em>quickmin</em> but adds a variable
+style, at the beginning of a minimization.
+</P>
+<P>Style <I>fire</I> is a damped dynamics method described in
+<A HREF = "#Bitzek">(Bitzek)</A>, which is similar to <I>quickmin</I> but adds a variable
 timestep and alters the projection operation to maintain components of
 the velocity non-parallel to the current force vector.  The velocity
 of each atom is initialized to 0.0 by this style, at the beginning of
-a minimization.</p>
-<p>Either the <em>quickmin</em> and <em>fire</em> styles are useful in the context of
-nudged elastic band (NEB) calculations via the <a class="reference internal" href="neb.html"><em>neb</em></a> command.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The damped dynamic minimizers use whatever timestep
-you have defined via the <a class="reference internal" href="timestep.html"><em>timestep</em></a> command.  Often they
+a minimization.
+</P>
+<P>Either the <I>quickmin</I> and <I>fire</I> styles are useful in the context of
+nudged elastic band (NEB) calculations via the <A HREF = "neb.html">neb</A> command.
+</P>
+<P>IMPORTANT NOTE: The damped dynamic minimizers use whatever timestep
+you have defined via the <A HREF = "timestep.html">timestep</A> command.  Often they
 will converge more quickly if you use a timestep about 10x larger than
-you would normally use for dynamics simulations.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The <em>quickmin</em> and <em>fire</em> styles do not yet support
-the use of the <a class="reference internal" href="fix_box_relax.html"><em>fix box/relax</em></a> command or
-minimizations involving the electron radius in <a class="reference internal" href="pair_eff.html"><em>eFF</em></a>
-models.</p>
-</div>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="min_modify.html"><em>min_modify</em></a>, <a class="reference internal" href="minimize.html"><em>minimize</em></a>, <a class="reference internal" href="neb.html"><em>neb</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>min_style cg
-</pre></div>
-</div>
-<hr class="docutils" />
-<p id="sheppard"><strong>(Sheppard)</strong> Sheppard, Terrell, Henkelman, J Chem Phys, 128, 134106
+you would normally use for dynamics simulations.
+</P>
+<P>IMPORTANT NOTE: The <I>quickmin</I> and <I>fire</I> styles do not yet support
+the use of the <A HREF = "fix_box_relax.html">fix box/relax</A> command or
+minimizations involving the electron radius in <A HREF = "pair_eff.html">eFF</A>
+models.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "min_modify.html">min_modify</A>, <A HREF = "minimize.html">minimize</A>, <A HREF = "neb.html">neb</A>
+</P>
+<P><B>Default:</B>
+</P>
+<PRE>min_style cg 
+</PRE>
+<HR>
+
+<A NAME = "Sheppard"></A>
+
+<P><B>(Sheppard)</B> Sheppard, Terrell, Henkelman, J Chem Phys, 128, 134106
 (2008).  See ref 1 in this paper for original reference to Qmin in
-Jonsson, Mills, Jacobsen.</p>
-<p id="bitzek"><strong>(Bitzek)</strong> Bitzek, Koskinen, Gahler, Moseler, Gumbsch, Phys Rev Lett,
-97, 170201 (2006).</p>
-</div>
-</div>
+Jonsson, Mills, Jacobsen.
+</P>
+<A NAME = "Bitzek"></A>
 
-
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+<P><B>(Bitzek)</B> Bitzek, Koskinen, Gahler, Moseler, Gumbsch, Phys Rev Lett,
+97, 170201 (2006).
+</P>
+</HTML>
diff --git a/doc/minimize.html b/doc/minimize.html
index 1077778dfa..16f8be7b46 100644
--- a/doc/minimize.html
+++ b/doc/minimize.html
@@ -1,430 +1,279 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="minimize-command">
-<span id="index-0"></span><h1>minimize command<a class="headerlink" href="#minimize-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>minimize etol ftol maxiter maxeval
-</pre></div>
-</div>
-<ul class="simple">
-<li>etol = stopping tolerance for energy (unitless)</li>
-<li>ftol = stopping tolerance for force (force units)</li>
-<li>maxiter = max iterations of minimizer</li>
-<li>maxeval = max number of force/energy evaluations</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>minimize 1.0e-4 1.0e-6 100 1000
-minimize 0.0 1.0e-8 1000 100000
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform an energy minimization of the system, by iteratively adjusting
+
+
+<HR>
+
+<H3>minimize command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>minimize etol ftol maxiter maxeval 
+</PRE>
+<UL><LI>etol = stopping tolerance for energy (unitless)
+<LI>ftol = stopping tolerance for force (force units)
+<LI>maxiter = max iterations of minimizer
+<LI>maxeval = max number of force/energy evaluations 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>minimize 1.0e-4 1.0e-6 100 1000
+minimize 0.0 1.0e-8 1000 100000 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform an energy minimization of the system, by iteratively adjusting
 atom coordinates.  Iterations are terminated when one of the stopping
 criteria is satisfied.  At that point the configuration will hopefully
 be in local potential energy minimum.  More precisely, the
 configuration should approximate a critical point for the objective
-function (see below), which may or may not be a local minimum.</p>
-<p>The minimization algorithm used is set by the
-<a class="reference internal" href="min_style.html"><em>min_style</em></a> command.  Other options are set by the
-<a class="reference internal" href="min_modify.html"><em>min_modify</em></a> command.  Minimize commands can be
-interspersed with <a class="reference internal" href="run.html"><em>run</em></a> commands to alternate between
+function (see below), which may or may not be a local minimum.
+</P>
+<P>The minimization algorithm used is set by the
+<A HREF = "min_style.html">min_style</A> command.  Other options are set by the
+<A HREF = "min_modify.html">min_modify</A> command.  Minimize commands can be
+interspersed with <A HREF = "run.html">run</A> commands to alternate between
 relaxation and dynamics.  The minimizers bound the distance atoms move
 in one iteration, so that you can relax systems with highly overlapped
 atoms (large energies and forces) by pushing the atoms off of each
-other.</p>
-<p>Alternate means of relaxing a system are to run dynamics with a small
-or <a class="reference internal" href="fix_nve_limit.html"><em>limited timestep</em></a>.  Or dynamics can be run
-using <a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a> to impose a damping force that
-slowly drains all kinetic energy from the system.  The <a class="reference internal" href="pair_soft.html"><em>pair_style soft</em></a> potential can be used to un-overlap atoms while
-running dynamics.</p>
-<p>Note that you can minimize some atoms in the system while holding the
-coordiates of other atoms fixed by applying <a class="reference internal" href="fix_setforce.html"><em>fix setforce</em></a> to the other atoms.  See a fuller
-discussion of using fixes while minimizing below.</p>
-<p>The <a class="reference internal" href="min_style.html"><em>minimization styles</em></a> <em>cg</em>, <em>sd</em>, and <em>hftn</em>
+other.
+</P>
+<P>Alternate means of relaxing a system are to run dynamics with a small
+or <A HREF = "fix_nve_limit.html">limited timestep</A>.  Or dynamics can be run
+using <A HREF = "fix_viscous.html">fix viscous</A> to impose a damping force that
+slowly drains all kinetic energy from the system.  The <A HREF = "pair_soft.html">pair_style
+soft</A> potential can be used to un-overlap atoms while
+running dynamics.
+</P>
+<P>Note that you can minimize some atoms in the system while holding the
+coordiates of other atoms fixed by applying <A HREF = "fix_setforce.html">fix
+setforce</A> to the other atoms.  See a fuller
+discussion of using fixes while minimizing below.
+</P>
+<P>The <A HREF = "min_style.html">minimization styles</A> <I>cg</I>, <I>sd</I>, and <I>hftn</I>
 involves an outer iteration loop which sets the search direction along
 which atom coordinates are changed.  An inner iteration is then
 performed using a line search algorithm.  The line search typically
 evaluates forces and energies several times to set new coordinates.
 Currently, a backtracking algorithm is used which may not be optimal
 in terms of the number of force evaulations performed, but appears to
-be more robust than previous line searches we&#8217;ve tried.  The
-backtracking method is described in Nocedal and Wright&#8217;s Numerical
-Optimization (Procedure 3.1 on p 41).</p>
-<p>The <a class="reference internal" href="min_style.html"><em>minimization styles</em></a> <em>quickmin</em> and <em>fire</em> perform
+be more robust than previous line searches we've tried.  The
+backtracking method is described in Nocedal and Wright's Numerical
+Optimization (Procedure 3.1 on p 41).
+</P>
+<P>The <A HREF = "min_style.html">minimization styles</A> <I>quickmin</I> and <I>fire</I> perform
 damped dynamics using an Euler integration step.  Thus they require a
-<a class="reference internal" href="timestep.html"><em>timestep</em></a> be defined.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The damped dynamic minimizers use whatever timestep
-you have defined via the <a class="reference internal" href="timestep.html"><em>timestep</em></a> command.  Often they
+<A HREF = "timestep.html">timestep</A> be defined.
+</P>
+<P>IMPORTANT NOTE: The damped dynamic minimizers use whatever timestep
+you have defined via the <A HREF = "timestep.html">timestep</A> command.  Often they
 will converge more quickly if you use a timestep about 10x larger than
-you would normally use for dynamics simulations.</p>
-</div>
-<hr class="docutils" />
-<p>In all cases, the objective function being minimized is the total
+you would normally use for dynamics simulations.
+</P>
+<HR>
+
+<P>In all cases, the objective function being minimized is the total
 potential energy of the system as a function of the N atom
-coordinates:</p>
-<img alt="_images/min_energy.jpg" class="align-center" src="_images/min_energy.jpg" />
-<p>where the first term is the sum of all non-bonded <a class="reference internal" href="pair_style.html"><em>pairwise interactions</em></a> including <a class="reference internal" href="kspace_style.html"><em>long-range Coulombic interactions</em></a>, the 2nd thru 5th terms are
-<a class="reference internal" href="bond_style.html"><em>bond</em></a>, <a class="reference internal" href="angle_style.html"><em>angle</em></a>,
-<a class="reference internal" href="dihedral_style.html"><em>dihedral</em></a>, and <a class="reference internal" href="improper_style.html"><em>improper</em></a>
+coordinates:
+</P>
+<CENTER><IMG SRC = "Eqs/min_energy.jpg">
+</CENTER>
+<P>where the first term is the sum of all non-bonded <A HREF = "pair_style.html">pairwise
+interactions</A> including <A HREF = "kspace_style.html">long-range Coulombic
+interactions</A>, the 2nd thru 5th terms are
+<A HREF = "bond_style.html">bond</A>, <A HREF = "angle_style.html">angle</A>,
+<A HREF = "dihedral_style.html">dihedral</A>, and <A HREF = "improper_style.html">improper</A>
 interactions respectively, and the last term is energy due to
-<a class="reference internal" href="fix.html"><em>fixes</em></a> which can act as constraints or apply force to atoms,
+<A HREF = "fix.html">fixes</A> which can act as constraints or apply force to atoms,
 such as thru interaction with a wall.  See the discussion below about
-how fix commands affect minimization.</p>
-<p>The starting point for the minimization is the current configuration
-of the atoms.</p>
-<hr class="docutils" />
-<p>The minimization procedure stops if any of several criteria are met:</p>
-<ul class="simple">
-<li>the change in energy between outer iterations is less than <em>etol</em></li>
-<li>the 2-norm (length) of the global force vector is less than the <em>ftol</em></li>
-<li>the line search fails because the step distance backtracks to 0.0</li>
-<li>the number of outer iterations or timesteps exceeds <em>maxiter</em></li>
-<li>the number of total force evaluations exceeds <em>maxeval</em></li>
-</ul>
-<p>For the first criterion, the specified energy tolerance <em>etol</em> is
+how fix commands affect minimization.
+</P>
+<P>The starting point for the minimization is the current configuration
+of the atoms.
+</P>
+<HR>
+
+<P>The minimization procedure stops if any of several criteria are met:
+</P>
+<UL><LI>the change in energy between outer iterations is less than <I>etol</I>
+<LI>the 2-norm (length) of the global force vector is less than the <I>ftol</I>
+<LI>the line search fails because the step distance backtracks to 0.0
+<LI>the number of outer iterations or timesteps exceeds <I>maxiter</I>
+<LI>the number of total force evaluations exceeds <I>maxeval</I> 
+</UL>
+<P>For the first criterion, the specified energy tolerance <I>etol</I> is
 unitless; it is met when the energy change between successive
 iterations divided by the energy magnitude is less than or equal to
-the tolerance.  For example, a setting of 1.0e-4 for <em>etol</em> means an
+the tolerance.  For example, a setting of 1.0e-4 for <I>etol</I> means an
 energy tolerance of one part in 10^4.  For the damped dynamics
 minimizers this check is not performed for a few steps after
 velocities are reset to 0, otherwise the minimizer would prematurely
-converge.</p>
-<p>For the second criterion, the specified force tolerance <em>ftol</em> is in
+converge.
+</P>
+<P>For the second criterion, the specified force tolerance <I>ftol</I> is in
 force units, since it is the length of the global force vector for all
 atoms, e.g. a vector of size 3N for N atoms.  Since many of the
 components will be near zero after minimization, you can think of
-<em>ftol</em> as an upper bound on the final force on any component of any
-atom.  For example, a setting of 1.0e-4 for <em>ftol</em> means no x, y, or z
+<I>ftol</I> as an upper bound on the final force on any component of any
+atom.  For example, a setting of 1.0e-4 for <I>ftol</I> means no x, y, or z
 component of force on any atom will be larger than 1.0e-4 (in force
-units) after minimization.</p>
-<p>Either or both of the <em>etol</em> and <em>ftol</em> values can be set to 0.0, in
-which case some other criterion will terminate the minimization.</p>
-<p>During a minimization, the outer iteration count is treated as a
+units) after minimization.
+</P>
+<P>Either or both of the <I>etol</I> and <I>ftol</I> values can be set to 0.0, in
+which case some other criterion will terminate the minimization.
+</P>
+<P>During a minimization, the outer iteration count is treated as a
 timestep.  Output is triggered by this timestep, e.g. thermodynamic
-output or dump and restart files.</p>
-<p>Using the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command with the
-<em>fmax</em> or <em>fnorm</em> keywords can be useful for monitoring the progress
+output or dump and restart files.
+</P>
+<P>Using the <A HREF = "thermo_style.html">thermo_style custom</A> command with the
+<I>fmax</I> or <I>fnorm</I> keywords can be useful for monitoring the progress
 of the minimization.  Note that these outputs will be calculated only
 from forces on the atoms, and will not include any extra degrees of
-freedom, such as from the <a class="reference internal" href="fix_box_relax.html"><em>fix box/relax</em></a> command.</p>
-<p>Following minimization, a statistical summary is printed that lists
+freedom, such as from the <A HREF = "fix_box_relax.html">fix box/relax</A> command.
+</P>
+<P>Following minimization, a statistical summary is printed that lists
 which convergence criterion caused the minimizer to stop, as well as
 information about the energy, force, final line search, and
-iteration counts.  An example is as follows:</p>
-<div class="highlight-python"><div class="highlight"><pre>Minimization stats:
+iteration counts.  An example is as follows:
+</P>
+<PRE>Minimization stats:
   Stopping criterion = max iterations
-  Energy initial, next-to-last, final =
+  Energy initial, next-to-last, final = 
        -0.626828169302     -2.82642039062     -2.82643549739
   Force two-norm initial, final = 2052.1 91.9642
   Force max component initial, final = 346.048 9.78056
   Final line search alpha, max atom move = 2.23899e-06 2.18986e-05
-  Iterations, force evaluations = 2000 12724
-</pre></div>
-</div>
-<p>The 3 energy values are for before and after the minimization and on
-the next-to-last iteration.  This is what the <em>etol</em> parameter checks.</p>
-<p>The two-norm force values are the length of the global force vector
-before and after minimization.  This is what the <em>ftol</em> parameter
-checks.</p>
-<p>The max-component force values are the absolute value of the largest
+  Iterations, force evaluations = 2000 12724 
+</PRE>
+<P>The 3 energy values are for before and after the minimization and on
+the next-to-last iteration.  This is what the <I>etol</I> parameter checks.
+</P>
+<P>The two-norm force values are the length of the global force vector
+before and after minimization.  This is what the <I>ftol</I> parameter
+checks.
+</P>
+<P>The max-component force values are the absolute value of the largest
 component (x,y,z) in the global force vector, i.e. the infinity-norm
-of the force vector.</p>
-<p>The alpha parameter for the line-search, when multiplied by the max
+of the force vector.
+</P>
+<P>The alpha parameter for the line-search, when multiplied by the max
 force component (on the last iteration), gives the max distance any
 atom moved during the last iteration.  Alpha will be 0.0 if the line
 search could not reduce the energy.  Even if alpha is non-zero, if the
-&#8220;max atom move&#8221; distance is tiny compared to typical atom coordinates,
+"max atom move" distance is tiny compared to typical atom coordinates,
 then it is possible the last iteration effectively caused no atom
 movement and thus the evaluated energy did not change and the
 minimizer terminated.  Said another way, even with non-zero forces,
-it&#8217;s possible the effect of those forces is to move atoms a distance
+it's possible the effect of those forces is to move atoms a distance
 less than machine precision, so that the energy cannot be further
-reduced.</p>
-<p>The iterations and force evaluation values are what is checked by the
-<em>maxiter</em> and <em>maxeval</em> parameters.</p>
-<hr class="docutils" />
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">There are several force fields in LAMMPS which have
+reduced.
+</P>
+<P>The iterations and force evaluation values are what is checked by the
+<I>maxiter</I> and <I>maxeval</I> parameters.
+</P>
+<HR>
+
+<P>IMPORTANT NOTE: There are several force fields in LAMMPS which have
 discontinuities or other approximations which may prevent you from
 performing an energy minimization to high tolerances.  For example,
-you should use a <a class="reference internal" href="pair_style.html"><em>pair style</em></a> that goes to 0.0 at the
+you should use a <A HREF = "pair_style.html">pair style</A> that goes to 0.0 at the
 cutoff distance when performing minimization (even if you later change
 it when running dynamics).  If you do not do this, the total energy of
 the system will have discontinuities when the relative distance
 between any pair of atoms changes from cutoff+epsilon to
 cutoff-epsilon and the minimizer may behave poorly.  Some of the
 manybody potentials use splines and other internal cutoffs that
-inherently have this problem.  The <a class="reference internal" href="kspace_style.html"><em>long-range Coulombic styles</em></a> (PPPM, Ewald) are approximate to within the
+inherently have this problem.  The <A HREF = "kspace_style.html">long-range Coulombic
+styles</A> (PPPM, Ewald) are approximate to within the
 user-specified tolerance, which means their energy and forces may not
 agree to a higher precision than the Kspace-specified tolerance.  In
 all these cases, the minimizer may give up and stop before finding a
-minimum to the specified energy or force tolerance.</p>
-</div>
-<p>Note that a cutoff Lennard-Jones potential (and others) can be shifted
+minimum to the specified energy or force tolerance.
+</P>
+<P>Note that a cutoff Lennard-Jones potential (and others) can be shifted
 so that its energy is 0.0 at the cutoff via the
-<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> command.  See the doc pages for
-inidividual <a class="reference internal" href="pair_style.html"><em>pair styles</em></a> for details.  Note that
+<A HREF = "pair_modify.html">pair_modify</A> command.  See the doc pages for
+inidividual <A HREF = "pair_style.html">pair styles</A> for details.  Note that
 Coulombic potentials always have a cutoff, unless versions with a
-long-range component are used (e.g. <a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/coul/long</em></a>).  The CHARMM potentials go to 0.0 at
-the cutoff (e.g. <a class="reference internal" href="pair_charmm.html"><em>pair_style lj/charmm/coul/charmm</em></a>),
-as do the GROMACS potentials (e.g. <a class="reference internal" href="pair_gromacs.html"><em>pair_style lj/gromacs</em></a>).</p>
-<p>If a soft potential (<a class="reference internal" href="pair_soft.html"><em>pair_style soft</em></a>) is used the
-Astop value is used for the prefactor (no time dependence).</p>
-<p>The <a class="reference internal" href="fix_box_relax.html"><em>fix box/relax</em></a> command can be used to apply an
+long-range component are used (e.g. <A HREF = "pair_lj.html">pair_style
+lj/cut/coul/long</A>).  The CHARMM potentials go to 0.0 at
+the cutoff (e.g. <A HREF = "pair_charmm.html">pair_style lj/charmm/coul/charmm</A>),
+as do the GROMACS potentials (e.g. <A HREF = "pair_gromacs.html">pair_style
+lj/gromacs</A>).
+</P>
+<P>If a soft potential (<A HREF = "pair_soft.html">pair_style soft</A>) is used the
+Astop value is used for the prefactor (no time dependence).
+</P>
+<P>The <A HREF = "fix_box_relax.html">fix box/relax</A> command can be used to apply an
 external pressure to the simulation box and allow it to shrink/expand
-during the minimization.</p>
-<p>Only a few other fixes (typically those that apply force constraints)
+during the minimization.
+</P>
+<P>Only a few other fixes (typically those that apply force constraints)
 are invoked during minimization.  See the doc pages for individual
-<a class="reference internal" href="fix.html"><em>fix</em></a> commands to see which ones are relevant.  Current
-examples of fixes that can be used include:</p>
-<ul class="simple">
-<li><a class="reference internal" href="fix_addforce.html"><em>fix addforce</em></a></li>
-<li><a class="reference internal" href="fix_addtorque.html"><em>fix addtorque</em></a></li>
-<li><a class="reference internal" href="fix_efield.html"><em>fix efield</em></a></li>
-<li><a class="reference internal" href="fix_enforce2d.html"><em>fix enforce2d</em></a></li>
-<li><a class="reference internal" href="fix_indent.html"><em>fix indent</em></a></li>
-<li><a class="reference internal" href="fix_lineforce.html"><em>fix lineforce</em></a></li>
-<li><a class="reference internal" href="fix_planeforce.html"><em>fix planeforce</em></a></li>
-<li><a class="reference internal" href="fix_setforce.html"><em>fix setforce</em></a></li>
-<li><a class="reference internal" href="fix_spring.html"><em>fix spring</em></a></li>
-<li><a class="reference internal" href="fix_spring_self.html"><em>fix spring/self</em></a></li>
-<li><a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a></li>
-<li><a class="reference internal" href="fix_wall.html"><em>fix wall</em></a></li>
-<li><a class="reference internal" href="fix_wall_region.html"><em>fix wall/region</em></a></li>
-</ul>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Some fixes which are invoked during minimization have
+<A HREF = "fix.html">fix</A> commands to see which ones are relevant.  Current
+examples of fixes that can be used include:
+</P>
+<UL><LI><A HREF = "fix_addforce.html">fix addforce</A>
+<LI><A HREF = "fix_addtorque.html">fix addtorque</A>
+<LI><A HREF = "fix_efield.html">fix efield</A>
+<LI><A HREF = "fix_enforce2d.html">fix enforce2d</A>
+<LI><A HREF = "fix_indent.html">fix indent</A>
+<LI><A HREF = "fix_lineforce.html">fix lineforce</A>
+<LI><A HREF = "fix_planeforce.html">fix planeforce</A>
+<LI><A HREF = "fix_setforce.html">fix setforce</A>
+<LI><A HREF = "fix_spring.html">fix spring</A>
+<LI><A HREF = "fix_spring_self.html">fix spring/self</A>
+<LI><A HREF = "fix_viscous.html">fix viscous</A>
+<LI><A HREF = "fix_wall.html">fix wall</A>
+<LI><A HREF = "fix_wall_region.html">fix wall/region</A> 
+</UL>
+<P>IMPORTANT NOTE: Some fixes which are invoked during minimization have
 an associated potential energy.  For that energy to be included in the
 total potential energy of the system (the quantity being minimized),
-you MUST enable the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option for
-that fix.  The doc pages for individual <a class="reference internal" href="fix.html"><em>fix</em></a> commands
-specify if this should be done.</p>
-</div>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>Features that are not yet implemented are listed here, in case someone
-knows how they could be coded:</p>
-<p>It is an error to use <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> with minimization
+you MUST enable the <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option for
+that fix.  The doc pages for individual <A HREF = "fix.html">fix</A> commands
+specify if this should be done.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>Features that are not yet implemented are listed here, in case someone
+knows how they could be coded:
+</P>
+<P>It is an error to use <A HREF = "fix_shake.html">fix shake</A> with minimization
 because it turns off bonds that should be included in the potential
 energy of the system.  The effect of a fix shake can be approximated
 during a minimization by using stiff spring constants for the bonds
 and/or angles that would normally be constrained by the SHAKE
-algorithm.</p>
-<p><a class="reference internal" href="fix_rigid.html"><em>Fix rigid</em></a> is also not supported by minimization.  It
+algorithm.
+</P>
+<P><A HREF = "fix_rigid.html">Fix rigid</A> is also not supported by minimization.  It
 is not an error to have it defined, but the energy minimization will
 not keep the defined body(s) rigid during the minimization.  Note that
 if bonds, angles, etc internal to a rigid body have been turned off
-(e.g. via <a class="reference internal" href="neigh_modify.html"><em>neigh_modify exclude</em></a>), they will not
+(e.g. via <A HREF = "neigh_modify.html">neigh_modify exclude</A>), they will not
 contribute to the potential energy which is probably not what is
-desired.</p>
-<p>Pair potentials that produce torque on a particle (e.g. <a class="reference internal" href="pair_gran.html"><em>granular potentials</em></a> or the <a class="reference internal" href="pair_gayberne.html"><em>GayBerne potential</em></a> for ellipsoidal particles) are not
+desired.
+</P>
+<P>Pair potentials that produce torque on a particle (e.g. <A HREF = "pair_gran.html">granular
+potentials</A> or the <A HREF = "pair_gayberne.html">GayBerne
+potential</A> for ellipsoidal particles) are not
 relaxed by a minimization.  More specifically, radial relaxations are
 induced, but no rotations are induced by a minimization, so such a
-system will not fully relax.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="min_modify.html"><em>min_modify</em></a>, <a class="reference internal" href="min_style.html"><em>min_style</em></a>,
-<a class="reference internal" href="run_style.html"><em>run_style</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
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-    <p>
-        &copy; Copyright .
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\ No newline at end of file
+system will not fully relax.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "min_modify.html">min_modify</A>, <A HREF = "min_style.html">min_style</A>,
+<A HREF = "run_style.html">run_style</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/molecule.html b/doc/molecule.html
index 76ffe8d40d..15f8df52c9 100644
--- a/doc/molecule.html
+++ b/doc/molecule.html
@@ -1,579 +1,444 @@
+<HTML>
+<CENTER><<A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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-            
-  <div class="section" id="molecule-command">
-<span id="index-0"></span><h1>molecule command<a class="headerlink" href="#molecule-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>molecule ID file1 file2 ... keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID = user-assigned name for the molecule template</li>
-<li>file1,file2,... = names of files containing molecule descriptions</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>offset</em></li>
-</ul>
-<pre class="literal-block">
-<em>offset</em> values = toff boff aoff doff ioff
+
+
+<HR>
+
+<H3>molecule command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>molecule ID file1 file2 ... keyword values ... 
+</PRE>
+<UL><LI>ID = user-assigned name for the molecule template 
+
+<LI>file1,file2,... = names of files containing molecule descriptions 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>offset</I> 
+
+<PRE>  <I>offset</I> values = toff boff aoff doff ioff
     toff = offset to add to atom types
     boff = offset to add to bond types
     aoff = offset to add to angle types
     doff = offset to add to dihedral types
-    ioff = offset to add to improper types
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>molecule 1 mymol
+    ioff = offset to add to improper types 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>molecule 1 mymol
 molecule 1 co2.txt h2o.txt
 molecule CO2 co2.txt
-molecule 1 mymol offset 6 9 18 23 14
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Define a molecule template that can be used as part of other LAMMPS
+molecule 1 mymol offset 6 9 18 23 14 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Define a molecule template that can be used as part of other LAMMPS
 commands, typically to define a collection of particles as a bonded
 molecule or a rigid body.  Commands that currently use molecule
-templates include:</p>
-<ul class="simple">
-<li><a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a></li>
-<li><a class="reference internal" href="fix_pour.html"><em>fix pour</em></a></li>
-<li><a class="reference internal" href="fix_rigid.html"><em>fix rigid/small</em></a></li>
-<li><a class="reference internal" href="fix_shake.html"><em>fix shake</em></a></li>
-<li><a class="reference internal" href="fix_gcmc.html"><em>fix gcmc</em></a></li>
-<li><a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a></li>
-<li><a class="reference internal" href="atom_style.html"><em>atom_style template</em></a></li>
-</ul>
-<p>The ID of a molecule template can only contain alphanumeric characters
-and underscores.</p>
-<p>A single template can contain multiple molecules, listed one per file.
+templates include:
+</P>
+<UL><LI><A HREF = "fix_deposit.html">fix deposit</A>
+<LI><A HREF = "fix_pour.html">fix pour</A>
+<LI><A HREF = "fix_rigid.html">fix rigid/small</A>
+<LI><A HREF = "fix_shake.html">fix shake</A>
+<LI><A HREF = "fix_gcmc.html">fix gcmc</A>
+<LI><A HREF = "create_atoms.html">create_atoms</A> 
+<LI><A HREF = "atom_style.html">atom_style template</A> 
+</UL>
+<P>The ID of a molecule template can only contain alphanumeric characters
+and underscores.
+</P>
+<P>A single template can contain multiple molecules, listed one per file.
 Many of the commands listed above currently use only the first
 molecule in the template, and will issue a warning if the template
-contains multiple molecules.  The <a class="reference internal" href="atom_style.html"><em>atom_style template</em></a> command allows multiple-molecule templates
-to define a system with more than one templated molecule.</p>
-<p>The optional <em>offset</em> keyword adds the specified offset values to the
+contains multiple molecules.  The <A HREF = "atom_style.html">atom_style
+template</A> command allows multiple-molecule templates
+to define a system with more than one templated molecule.
+</P>
+<P>The optional <I>offset</I> keyword adds the specified offset values to the
 atom types, bond types, angle types, dihedral types, and improper
-types as they are read from the molecule file.  E.g. if <em>toff</em> = 2,
+types as they are read from the molecule file.  E.g. if <I>toff</I> = 2,
 and the file uses atom types 1,2,3, then each created molecule will
 have atom types 3,4,5.  This is to make it easy to use the same
 molecule template file in different simulations.  Note that the same
 offsets are applied to the molecules in all specified files.  All five
 offset values must be speicified, but individual values will be
 ignored if the molecule template does not use that attribute (e.g. no
-bonds).</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">This command can be used to define molecules with
+bonds).
+</P>
+<P>IMPORTANT NOTE: This command can be used to define molecules with
 bonds, angles, dihedrals, imporopers, or special bond lists of
 neighbors within a molecular topology, so that you can later add the
 molecules to your simulation, via one or more of the commands listed
 above.  If such molecules do not already exist when LAMMPS creates the
-simulation box, via the <a class="reference internal" href="create_box.html"><em>create_box</em></a> or
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command, when you later add them you may
+simulation box, via the <A HREF = "create_box.html">create_box</A> or
+<A HREF = "read_data.html">read_data</A> command, when you later add them you may
 overflow the pre-allocated data structures which store molecular
 topology information with each atom, and an error will be generated.
-Both the <a class="reference internal" href="create_box.html"><em>create_box</em></a> command and the data files read
-by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command have &#8220;extra&#8221; options which
+Both the <A HREF = "create_box.html">create_box</A> command and the data files read
+by the <A HREF = "read_data.html">read_data</A> command have "extra" options which
 insure space is allocated for storing topology info for molecules that
-are added later.</p>
-</div>
-<p>The format of an individual molecule file is similar to the data file
-read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> commands, and is as follows.</p>
-<p>A molecule file has a header and a body.  The header appears first.
+are added later.
+</P>
+<P>The format of an individual molecule file is similar to the data file
+read by the <A HREF = "read_data.html">read_data</A> commands, and is as follows.
+</P>
+<P>A molecule file has a header and a body.  The header appears first.
 The first line of the header is always skipped; it typically contains
 a description of the file.  Then lines are read one at a time.  Lines
-can have a trailing comment starting with &#8216;#&#8217; that is ignored.  If the
+can have a trailing comment starting with '#' that is ignored.  If the
 line is blank (only whitespace after comment is deleted), it is
 skipped.  If the line contains a header keyword, the corresponding
-value(s) is read from the line.  If it doesn&#8217;t contain a header
-keyword, the line begins the body of the file.</p>
-<p>The body of the file contains zero or more sections.  The first line
+value(s) is read from the line.  If it doesn't contain a header
+keyword, the line begins the body of the file.
+</P>
+<P>The body of the file contains zero or more sections.  The first line
 of a section has only a keyword.  The next line is skipped.  The
 remaining lines of the section contain values.  The number of lines
 depends on the section keyword as described below.  Zero or more blank
 lines can be used between sections.  Sections can appear in any order,
-with a few exceptions as noted below.</p>
-<p>These are the recognized header keywords.  Header lines can come in
+with a few exceptions as noted below.
+</P>
+<P>These are the recognized header keywords.  Header lines can come in
 any order.  The numeric value(s) are read from the beginning of the
 line.  The keyword should appear at the end of the line.  All these
 settings have default values, as explained below.  A line need only
-appear if the value(s) are different than the default.</p>
-<ul class="simple">
-<li>N <em>atoms</em> = # of atoms N in molecule, default = 0</li>
-<li>Nb <em>bonds</em> = # of bonds Nb in molecule, default = 0</li>
-<li>Na <em>angles</em> = # of angles Na in molecule, default = 0</li>
-<li>Nd <em>dihedrals</em> = # of dihedrals Nd in molecule, default = 0</li>
-<li>Ni <em>impropers</em> = # of impropers Ni in molecule, default = 0</li>
-<li>Mtotal <em>mass</em> = total mass of molecule</li>
-<li>Xc Yc Zc <em>com</em> = coordinates of center-of-mass of molecule</li>
-<li>Ixx Iyy Izz Ixy Ixz Iyz <em>inertia</em> = 6 components of inertia tensor of molecule</li>
-</ul>
-<p>For <em>mass</em>, <em>com</em>, and <em>inertia</em>, the default is for LAMMPS to
+appear if the value(s) are different than the default.
+</P>
+<UL><LI>N <I>atoms</I> = # of atoms N in molecule, default = 0
+<LI>Nb <I>bonds</I> = # of bonds Nb in molecule, default = 0
+<LI>Na <I>angles</I> = # of angles Na in molecule, default = 0
+<LI>Nd <I>dihedrals</I> = # of dihedrals Nd in molecule, default = 0
+<LI>Ni <I>impropers</I> = # of impropers Ni in molecule, default = 0
+<LI>Mtotal <I>mass</I> = total mass of molecule
+<LI>Xc Yc Zc <I>com</I> = coordinates of center-of-mass of molecule
+<LI>Ixx Iyy Izz Ixy Ixz Iyz <I>inertia</I> = 6 components of inertia tensor of molecule 
+</UL>
+<P>For <I>mass</I>, <I>com</I>, and <I>inertia</I>, the default is for LAMMPS to
 calculate this quantity itself if needed, assuming the molecules
 consists of a set of point particles or finite-size particles (with a
 non-zero diameter) that do not overlap.  If finite-size particles in
 the molecule do overlap, LAMMPS will not account for the overlap
 effects when calculating any of these 3 quantities, so you should
-pre-compute them yourself and list the values in the file.</p>
-<p>The mass and center-of-mass coordinates (Xc,Yc,Zc) are
+pre-compute them yourself and list the values in the file.
+</P>
+<P>The mass and center-of-mass coordinates (Xc,Yc,Zc) are
 self-explanatory.  The 6 moments of inertia (ixx,iyy,izz,ixy,ixz,iyz)
 should be the values consistent with the current orientation of the
 rigid body around its center of mass.  The values are with respect to
 the simulation box XYZ axes, not with respect to the prinicpal axes of
 the rigid body itself.  LAMMPS performs the latter calculation
-internally.</p>
-<p>These are the allowed section keywords for the body of the file.</p>
-<ul class="simple">
-<li><em>Coords, Types, Charges, Diameters, Masses</em> = atom-property sections</li>
-<li><em>Bonds, Angles, Dihedrals, Impropers</em> = molecular topology sections</li>
-<li><em>Special Bond Counts, Special Bonds</em> = special neighbor info</li>
-<li><em>Shake Flags, Shake Atoms, Shake Bond Types</em> = SHAKE info</li>
-</ul>
-<p>If a Bonds section is specified then the Special Bond Counts and
+internally.
+</P>
+<P>These are the allowed section keywords for the body of the file.
+</P>
+<UL><LI><I>Coords, Types, Charges, Diameters, Masses</I> = atom-property sections 
+<LI><I>Bonds, Angles, Dihedrals, Impropers</I> = molecular topology sections 
+<LI><I>Special Bond Counts, Special Bonds</I> = special neighbor info
+<LI><I>Shake Flags, Shake Atoms, Shake Bond Types</I> = SHAKE info 
+</UL>
+<P>If a Bonds section is specified then the Special Bond Counts and
 Special Bonds sections can also be used, if desired, to explicitly
 list the 1-2, 1-3, 1-4 neighbors within the molecule topology (see
 details below).  This is optional since if these sections are not
 included, LAMMPS will auto-generate this information.  Note that
 LAMMPS uses this info to properly exclude or weight bonded pairwise
 interactions between bonded atoms.  See the
-<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command for more details.  One
+<A HREF = "special_bonds.html">special_bonds</A> command for more details.  One
 reason to list the special bond info explicitly is for the
-<a class="reference internal" href="tutorial_drude.html"><em>thermalized Drude oscillator model</em></a> which treats
+<A HREF = "tutorial_drude.html">thermalized Drude oscillator model</A> which treats
 the bonds between nuclear cores and Drude electrons in a different
-manner.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Whether a section is required depends on how the
+manner.
+</P>
+<P>IMPORTANT NOTE: Whether a section is required depends on how the
 molecule template is used by other LAMMPS commands.  For example, to
-add a molecule via the <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a> command, the
+add a molecule via the <A HREF = "fix_deposit.html">fix deposit</A> command, the
 Coords and Types sections are required.  To add a rigid body via the
-<code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">pour</span></code> command, the Bonds (Angles, etc) sections are
+<A HREF = "fix_pout.html">fix pour</A> command, the Bonds (Angles, etc) sections are
 not required, since the molecule will be treated as a rigid body.
-Some sections are optional.  For example, the <a class="reference internal" href="fix_pour.html"><em>fix pour</em></a>
-command can be used to add &#8220;molecules&#8221; which are clusters of
+Some sections are optional.  For example, the <A HREF = "fix_pour.html">fix pour</A>
+command can be used to add "molecules" which are clusters of
 finite-size granular particles.  If the Diameters section is not
 specified, each particle in the molecule will have a default diameter
 of 1.0.  See the doc pages for LAMMPS commands that use molecule
-templates for more details.</p>
-</div>
-<p>Each section is listed below in alphabetic order.  The format of each
+templates for more details.
+</P>
+<P>Each section is listed below in alphabetic order.  The format of each
 section is described including the number of lines it must contain and
 rules (if any) for whether it can appear in the data file.  In each
 case the ID is ignored; it is simply included for readability, and
 should be a number from 1 to Nlines for the section, indicating which
 atom (or bond, etc) the entry applies to.  The lines are assumed to be
-listed in order from 1 to Nlines, but LAMMPS does not check for this.</p>
-<hr class="docutils" />
-<p><em>Coords</em> section:</p>
-<ul class="simple">
-<li>one line per atom</li>
-<li>line syntax: ID x y z</li>
-<li>x,y,z = coordinate of atom</li>
-</ul>
-<hr class="docutils" />
-<p><em>Types</em> section:</p>
-<ul class="simple">
-<li>one line per atom</li>
-<li>line syntax: ID type</li>
-<li>type = atom type of atom</li>
-</ul>
-<hr class="docutils" />
-<p><em>Charges</em> section:</p>
-<ul class="simple">
-<li>one line per atom</li>
-<li>line syntax: ID q</li>
-<li>q = charge on atom</li>
-</ul>
-<p>This section is only allowed for <a class="reference internal" href="atom_style.html"><em>atom styles</em></a> that
+listed in order from 1 to Nlines, but LAMMPS does not check for this.
+</P>
+<HR>
+
+<P><I>Coords</I> section:
+</P>
+<UL><LI>one line per atom
+<LI>line syntax: ID x y z
+<LI>x,y,z = coordinate of atom 
+</UL>
+<HR>
+
+<P><I>Types</I> section:
+</P>
+<UL><LI>one line per atom
+<LI>line syntax: ID type
+<LI>type = atom type of atom 
+</UL>
+<HR>
+
+<P><I>Charges</I> section:
+</P>
+<UL><LI>one line per atom
+<LI>line syntax: ID q
+<LI>q = charge on atom 
+</UL>
+<P>This section is only allowed for <A HREF = "atom_style.html">atom styles</A> that
 support charge.  If this section is not included, the default charge
-on each atom in the molecule is 0.0.</p>
-<hr class="docutils" />
-<p><em>Diameters</em> section:</p>
-<ul class="simple">
-<li>one line per atom</li>
-<li>line syntax: ID diam</li>
-<li>diam = diameter of atom</li>
-</ul>
-<p>This section is only allowed for <a class="reference internal" href="atom_style.html"><em>atom styles</em></a> that
+on each atom in the molecule is 0.0.
+</P>
+<HR>
+
+<P><I>Diameters</I> section:
+</P>
+<UL><LI>one line per atom
+<LI>line syntax: ID diam
+<LI>diam = diameter of atom 
+</UL>
+<P>This section is only allowed for <A HREF = "atom_style.html">atom styles</A> that
 support finite-size spherical particles, e.g. atom_style sphere.  If
-not listed, the default diameter of each atom in the molecule is 1.0.</p>
-<hr class="docutils" />
-<p><em>Masses</em> section:</p>
-<ul class="simple">
-<li>one line per atom</li>
-<li>line syntax: ID mass</li>
-<li>mass = mass of atom</li>
-</ul>
-<p>This section is only allowed for <a class="reference internal" href="atom_style.html"><em>atom styles</em></a> that
+not listed, the default diameter of each atom in the molecule is 1.0.
+</P>
+<HR>
+
+<P><I>Masses</I> section:
+</P>
+<UL><LI>one line per atom
+<LI>line syntax: ID mass
+<LI>mass = mass of atom 
+</UL>
+<P>This section is only allowed for <A HREF = "atom_style.html">atom styles</A> that
 support per-atom mass, as opposed to per-type mass.  See the
-<a class="reference internal" href="mass.html"><em>mass</em></a> command for details.  If this section is not
+<A HREF = "mass.html">mass</A> command for details.  If this section is not
 included, the default mass for each atom is derived from its volume
 (see Diameters section) and a default density of 1.0, in
-<a class="reference internal" href="units.html"><em>units</em></a> of mass/volume.</p>
-<hr class="docutils" />
-<p><em>Bonds</em> section:</p>
-<ul class="simple">
-<li>one line per bond</li>
-<li>line syntax: ID type atom1 atom2</li>
-<li>type = bond type (1-Nbondtype)</li>
-<li>atom1,atom2 = IDs of atoms in bond</li>
-</ul>
-<p>The IDs for the two atoms in each bond should be values
-from 1 to Natoms, where Natoms = # of atoms in the molecule.</p>
-<hr class="docutils" />
-<p><em>Angles</em> section:</p>
-<ul class="simple">
-<li>one line per angle</li>
-<li>line syntax: ID type atom1 atom2 atom3</li>
-<li>type = angle type (1-Nangletype)</li>
-<li>atom1,atom2,atom3 = IDs of atoms in angle</li>
-</ul>
-<p>The IDs for the three atoms in each angle should be values from 1 to
+<A HREF = "units.html">units</A> of mass/volume.
+</P>
+<HR>
+
+<P><I>Bonds</I> section:
+</P>
+<UL><LI>one line per bond
+<LI>line syntax: ID type atom1 atom2
+<LI>type = bond type (1-Nbondtype)
+<LI>atom1,atom2 = IDs of atoms in bond 
+</UL>
+<P>The IDs for the two atoms in each bond should be values
+from 1 to Natoms, where Natoms = # of atoms in the molecule.
+</P>
+<HR>
+
+<P><I>Angles</I> section:
+</P>
+<UL><LI>one line per angle
+<LI>line syntax: ID type atom1 atom2 atom3
+<LI>type = angle type (1-Nangletype)
+<LI>atom1,atom2,atom3 = IDs of atoms in angle 
+</UL>
+<P>The IDs for the three atoms in each angle should be values from 1 to
 Natoms, where Natoms = # of atoms in the molecule.  The 3 atoms are
 ordered linearly within the angle.  Thus the central atom (around
-which the angle is computed) is the atom2 in the list.</p>
-<hr class="docutils" />
-<p><em>Dihedrals</em> section:</p>
-<ul class="simple">
-<li>one line per dihedral</li>
-<li>line syntax: ID type atom1 atom2 atom3 atom4</li>
-<li>type = dihedral type (1-Ndihedraltype)</li>
-<li>atom1,atom2,atom3,atom4 = IDs of atoms in dihedral</li>
-</ul>
-<p>The IDs for the four atoms in each dihedral should be values from 1 to
+which the angle is computed) is the atom2 in the list.
+</P>
+<HR>
+
+<P><I>Dihedrals</I> section:
+</P>
+<UL><LI>one line per dihedral
+<LI>line syntax: ID type atom1 atom2 atom3 atom4
+<LI>type = dihedral type (1-Ndihedraltype)
+<LI>atom1,atom2,atom3,atom4 = IDs of atoms in dihedral 
+</UL>
+<P>The IDs for the four atoms in each dihedral should be values from 1 to
 Natoms, where Natoms = # of atoms in the molecule.  The 4 atoms are
-ordered linearly within the dihedral.</p>
-<hr class="docutils" />
-<p><em>Impropers</em> section:</p>
-<ul class="simple">
-<li>one line per improper</li>
-<li>line syntax: ID type atom1 atom2 atom3 atom4</li>
-<li>type = improper type (1-Nimpropertype)</li>
-<li>atom1,atom2,atom3,atom4 = IDs of atoms in improper</li>
-</ul>
-<p>The IDs for the four atoms in each improper should be values from 1 to
+ordered linearly within the dihedral.
+</P>
+<HR>
+
+<P><I>Impropers</I> section:
+</P>
+<UL><LI>one line per improper
+<LI>line syntax: ID type atom1 atom2 atom3 atom4
+<LI>type = improper type (1-Nimpropertype)
+<LI>atom1,atom2,atom3,atom4 = IDs of atoms in improper 
+</UL>
+<P>The IDs for the four atoms in each improper should be values from 1 to
 Natoms, where Natoms = # of atoms in the molecule.  The ordering of
 the 4 atoms determines the definition of the improper angle used in
-the formula for the defined <a class="reference internal" href="improper_style.html"><em>improper style</em></a>.  See
-the doc pages for individual styles for details.</p>
-<hr class="docutils" />
-<p><em>Special Bond Counts</em> section:</p>
-<ul class="simple">
-<li>one line per atom</li>
-<li>line syntax: ID N1 N2 N3</li>
-<li>N1 = # of 1-2 bonds</li>
-<li>N2 = # of 1-3 bonds</li>
-<li>N3 = # of 1-4 bonds</li>
-</ul>
-<p>N1, N2, N3 are the number of 1-2, 1-3, 1-4 neighbors respectively of
+the formula for the defined <A HREF = "improper_style.html">improper style</A>.  See
+the doc pages for individual styles for details.
+</P>
+<HR>
+
+<P><I>Special Bond Counts</I> section:
+</P>
+<UL><LI>one line per atom
+<LI>line syntax: ID N1 N2 N3
+<LI>N1 = # of 1-2 bonds
+<LI>N2 = # of 1-3 bonds
+<LI>N3 = # of 1-4 bonds 
+</UL>
+<P>N1, N2, N3 are the number of 1-2, 1-3, 1-4 neighbors respectively of
 this atom within the topology of the molecule.  See the
-<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> doc page for more discussion of
+<A HREF = "special_bonds.html">special_bonds</A> doc page for more discussion of
 1-2, 1-3, 1-4 neighbors.  If this section appears, the Special Bonds
 section must also appear.  If this section is not specied, the
-atoms in the molecule will have no special bonds.</p>
-<hr class="docutils" />
-<p><em>Special Bonds</em> section:</p>
-<ul class="simple">
-<li>one line per atom</li>
-<li>line syntax: ID a b c d ...</li>
-<li>a,b,c,d,... = IDs of atoms in N1+N2+N3 special bonds</li>
-</ul>
-<p>A, b, c, d, etc are the IDs of the n1+n2+n3 atoms that are 1-2, 1-3,
+atoms in the molecule will have no special bonds.
+</P>
+<HR>
+
+<P><I>Special Bonds</I> section:
+</P>
+<UL><LI>one line per atom
+<LI>line syntax: ID a b c d ...
+<LI>a,b,c,d,... = IDs of atoms in N1+N2+N3 special bonds 
+</UL>
+<P>A, b, c, d, etc are the IDs of the n1+n2+n3 atoms that are 1-2, 1-3,
 1-4 neighbors of this atom.  The IDs should be values from 1 to
 Natoms, where Natoms = # of atoms in the molecule.  The first N1
 values should be the 1-2 neighbors, the next N2 should be the 1-3
 neighbors, the last N3 should be the 1-4 neighbors.  No atom ID should
-appear more than once.  See the <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> doc
+appear more than once.  See the <A HREF = "special_bonds.html">special_bonds</A> doc
 page for more discussion of 1-2, 1-3, 1-4 neighbors.  If this section
 appears, the Special Bond Counts section must also appear.  If this
 section is not specied, the atoms in the molecule will have no special
-bonds.</p>
-<hr class="docutils" />
-<p><em>Shake Flags</em> section:</p>
-<ul class="simple">
-<li>one line per atom</li>
-<li>line syntax: ID flag</li>
-<li>flag = 0,1,2,3,4</li>
-</ul>
-<p>This section is only needed when molecules created using the template
-will be constrained by SHAKE via the &#8220;fix shake&#8221; command.  The other
-two Shake sections must also appear in the file, following this one.</p>
-<p>The meaning of the flag for each atom is as follows.  See the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> doc page for a further description of SHAKE
-clusters.</p>
-<ul class="simple">
-<li>0 = not part of a SHAKE cluster</li>
-<li>1 = part of a SHAKE angle cluster (two bonds and the angle they form)</li>
-<li>2 = part of a 2-atom SHAKE cluster with a single bond</li>
-<li>3 = part of a 3-atom SHAKE cluster with two bonds</li>
-<li>4 = part of a 4-atom SHAKE cluster with three bonds</li>
-</ul>
-<hr class="docutils" />
-<p><em>Shake Atoms</em> section:</p>
-<ul class="simple">
-<li>one line per atom</li>
-<li>line syntax: ID a b c d</li>
-<li>a,b,c,d = IDs of atoms in cluster</li>
-</ul>
-<p>This section is only needed when molecules created using the template
-will be constrained by SHAKE via the &#8220;fix shake&#8221; command.  The other
-two Shake sections must also appear in the file.</p>
-<p>The a,b,c,d values are atom IDs (from 1 to Natoms) for all the atoms
+bonds.
+</P>
+<HR>
+
+<P><I>Shake Flags</I> section:
+</P>
+<UL><LI>one line per atom
+<LI>line syntax: ID flag
+<LI>flag = 0,1,2,3,4 
+</UL>
+<P>This section is only needed when molecules created using the template
+will be constrained by SHAKE via the "fix shake" command.  The other
+two Shake sections must also appear in the file, following this one.
+</P>
+<P>The meaning of the flag for each atom is as follows.  See the <A HREF = "fix_shake.html">fix
+shake</A> doc page for a further description of SHAKE
+clusters.
+</P>
+<UL><LI>0 = not part of a SHAKE cluster
+<LI>1 = part of a SHAKE angle cluster (two bonds and the angle they form)
+<LI>2 = part of a 2-atom SHAKE cluster with a single bond
+<LI>3 = part of a 3-atom SHAKE cluster with two bonds
+<LI>4 = part of a 4-atom SHAKE cluster with three bonds 
+</UL>
+<HR>
+
+<P><I>Shake Atoms</I> section:
+</P>
+<UL><LI>one line per atom
+<LI>line syntax: ID a b c d
+<LI>a,b,c,d = IDs of atoms in cluster 
+</UL>
+<P>This section is only needed when molecules created using the template
+will be constrained by SHAKE via the "fix shake" command.  The other
+two Shake sections must also appear in the file.
+</P>
+<P>The a,b,c,d values are atom IDs (from 1 to Natoms) for all the atoms
 in the SHAKE cluster that this atom belongs to.  The number of values
 that must appear is determined by the shake flag for the atom (see the
 Shake Flags section above).  All atoms in a particular cluster should
-list their a,b,c,d values identically.</p>
-<p>If flag = 0, no a,b,c,d values are listed on the line, just the
-(ignored) ID.</p>
-<p>If flag = 1, a,b,c are listed, where a = ID of central atom in the
-angle, and b,c the other two atoms in the angle.</p>
-<p>If flag = 2, a,b are listed, where a = ID of atom in bond with the the
-lowest ID, and b = ID of atom in bond with the highest ID.</p>
-<p>If flag = 3, a,b,c are listed, where a = ID of central atom,
-and b,c = IDs of other two atoms bonded to the central atom.</p>
-<p>If flag = 4, a,b,c,d are listed, where a = ID of central atom,
-and b,c,d = IDs of other three atoms bonded to the central atom.</p>
-<p>See the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> doc page for a further description
-of SHAKE clusters.</p>
-<hr class="docutils" />
-<p><em>Shake Bond Types</em> section:</p>
-<ul class="simple">
-<li>one line per atom</li>
-<li>line syntax: ID a b c</li>
-<li>a,b,c = bond types (or angle type) of bonds (or angle) in cluster</li>
-</ul>
-<p>This section is only needed when molecules created using the template
-will be constrained by SHAKE via the &#8220;fix shake&#8221; command.  The other
-two Shake sections must also appear in the file.</p>
-<p>The a,b,c values are bond types (from 1 to Nbondtypes) for all bonds
+list their a,b,c,d values identically.
+</P>
+<P>If flag = 0, no a,b,c,d values are listed on the line, just the
+(ignored) ID.
+</P>
+<P>If flag = 1, a,b,c are listed, where a = ID of central atom in the
+angle, and b,c the other two atoms in the angle.
+</P>
+<P>If flag = 2, a,b are listed, where a = ID of atom in bond with the the
+lowest ID, and b = ID of atom in bond with the highest ID.
+</P>
+<P>If flag = 3, a,b,c are listed, where a = ID of central atom,
+and b,c = IDs of other two atoms bonded to the central atom.
+</P>
+<P>If flag = 4, a,b,c,d are listed, where a = ID of central atom,
+and b,c,d = IDs of other three atoms bonded to the central atom.
+</P>
+<P>See the <A HREF = "fix_shake.html">fix shake</A> doc page for a further description
+of SHAKE clusters.
+</P>
+<HR>
+
+<P><I>Shake Bond Types</I> section:
+</P>
+<UL><LI>one line per atom
+<LI>line syntax: ID a b c
+<LI>a,b,c = bond types (or angle type) of bonds (or angle) in cluster 
+</UL>
+<P>This section is only needed when molecules created using the template
+will be constrained by SHAKE via the "fix shake" command.  The other
+two Shake sections must also appear in the file.
+</P>
+<P>The a,b,c values are bond types (from 1 to Nbondtypes) for all bonds
 in the SHAKE cluster that this atom belongs to.  The number of values
 that must appear is determined by the shake flag for the atom (see the
 Shake Flags section above).  All atoms in a particular cluster should
-list their a,b,c values identically.</p>
-<p>If flag = 0, no a,b,c values are listed on the line, just the
-(ignored) ID.</p>
-<p>If flag = 1, a,b,c are listed, where a = bondtype of the bond between
+list their a,b,c values identically.
+</P>
+<P>If flag = 0, no a,b,c values are listed on the line, just the
+(ignored) ID.
+</P>
+<P>If flag = 1, a,b,c are listed, where a = bondtype of the bond between
 the central atom and the first non-central atom (value b in the Shake
 Atoms section), b = bondtype of the bond between the central atom and
 the 2nd non-central atom (value c in the Shake Atoms section), and c =
-the angle type (1 to Nangletypes) of the angle between the 3 atoms.</p>
-<p>If flag = 2, only a is listed, where a = bondtype of the bond between
-the 2 atoms in the cluster.</p>
-<p>If flag = 3, a,b are listed, where a = bondtype of the bond between
+the angle type (1 to Nangletypes) of the angle between the 3 atoms.
+</P>
+<P>If flag = 2, only a is listed, where a = bondtype of the bond between
+the 2 atoms in the cluster.
+</P>
+<P>If flag = 3, a,b are listed, where a = bondtype of the bond between
 the central atom and the first non-central atom (value b in the Shake
 Atoms section), and b = bondtype of the bond between the central atom
-and the 2nd non-central atom (value c in the Shake Atoms section).</p>
-<p>If flag = 4, a,b,c are listed, where a = bondtype of the bond between
+and the 2nd non-central atom (value c in the Shake Atoms section).
+</P>
+<P>If flag = 4, a,b,c are listed, where a = bondtype of the bond between
 the central atom and the first non-central atom (value b in the Shake
 Atoms section), b = bondtype of the bond between the central atom and
 the 2nd non-central atom (value c in the Shake Atoms section), and c =
 bondtype of the bond between the central atom and the 3rd non-central
-atom (value d in the Shake Atoms section).</p>
-<p>See the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> doc page for a further description
-of SHAKE clusters.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a>, <a class="reference internal" href="fix_pour.html"><em>fix pour</em></a>,
-<a class="reference internal" href="fix_gcmc.html"><em>fix_gcmc</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The default keyword value is offset 0 0 0 0 0.</p>
-</div>
-</div>
+atom (value d in the Shake Atoms section).
+</P>
+<P>See the <A HREF = "fix_shake.html">fix shake</A> doc page for a further description
+of SHAKE clusters.
+</P>
+<HR>
 
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\ No newline at end of file
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_deposit.html">fix deposit</A>, <A HREF = "fix_pour.html">fix pour</A>,
+<A HREF = "fix_gcmc.html">fix_gcmc</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The default keyword value is offset 0 0 0 0 0.
+</P>
+</HTML>
diff --git a/doc/neb.html b/doc/neb.html
index 263cd66f5c..ae2fe0cdbf 100644
--- a/doc/neb.html
+++ b/doc/neb.html
@@ -1,205 +1,91 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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-          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
-           <div itemprop="articleBody">
-            
-  <div class="section" id="neb-command">
-<span id="index-0"></span><h1>neb command<a class="headerlink" href="#neb-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>neb etol ftol N1 N2 Nevery file-style arg
-</pre></div>
-</div>
-<ul class="simple">
-<li>etol = stopping tolerance for energy (energy units)</li>
-<li>ftol = stopping tolerance for force (force units)</li>
-<li>N1 = max # of iterations (timesteps) to run initial NEB</li>
-<li>N2 = max # of iterations (timesteps) to run barrier-climbing NEB</li>
-<li>Nevery = print replica energies and reaction coordinates every this many timesteps</li>
-<li>file-style= <em>final</em> or <em>each</em> or <em>none</em></li>
-</ul>
-<pre class="literal-block">
-<em>final</em> arg = filename
+
+
+<HR>
+
+<H3>neb command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>neb etol ftol N1 N2 Nevery file-style arg 
+</PRE>
+<UL><LI>etol = stopping tolerance for energy (energy units) 
+
+<LI>ftol = stopping tolerance for force (force units) 
+
+<LI>N1 = max # of iterations (timesteps) to run initial NEB 
+
+<LI>N2 = max # of iterations (timesteps) to run barrier-climbing NEB 
+
+<LI>Nevery = print replica energies and reaction coordinates every this many timesteps 
+
+<LI>file-style= <I>final</I> or <I>each</I> or <I>none</I> 
+
+<PRE>  <I>final</I> arg = filename
     filename = file with initial coords for final replica
       coords for intermediate replicas are linearly interpolated between first and last replica
-  <em>each</em> arg = filename
+  <I>each</I> arg = filename
     filename = unique filename for each replica (except first) with its initial coords
-  <em>none</em> arg = no argument
-    all replicas assumed to already have their initial coords
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>neb 0.1 0.0 1000 500 50 final coords.final
+  <I>none</I> arg = no argument
+    all replicas assumed to already have their initial coords 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>neb 0.1 0.0 1000 500 50 final coords.final
 neb 0.0 0.001 1000 500 50 each coords.initial.$i
-neb 0.0 0.001 1000 500 50 none
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform a nudged elastic band (NEB) calculation using multiple
+neb 0.0 0.001 1000 500 50 none 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform a nudged elastic band (NEB) calculation using multiple
 replicas of a system.  Two or more replicas must be used; the first
-and last are the end points of the transition path.</p>
-<p>NEB is a method for finding both the atomic configurations and height
+and last are the end points of the transition path.
+</P>
+<P>NEB is a method for finding both the atomic configurations and height
 of the energy barrier associated with a transition state, e.g. for an
 atom to perform a diffusive hop from one energy basin to another in a
 coordinated fashion with its neighbors.  The implementation in LAMMPS
-follows the discussion in these 3 papers: <a class="reference internal" href="#henkelman1"><span>(Henkelman1)</span></a>,
-<a class="reference internal" href="#henkelman2"><span>(Henkelman2)</span></a>, and <a class="reference internal" href="#nakano"><span>(Nakano)</span></a>.</p>
-<p>Each replica runs on a partition of one or more processors.  Processor
+follows the discussion in these 3 papers: <A HREF = "#Henkelman1">(Henkelman1)</A>,
+<A HREF = "#Henkelman2">(Henkelman2)</A>, and <A HREF = "#Nakano">(Nakano)</A>.
+</P>
+<P>Each replica runs on a partition of one or more processors.  Processor
 partitions are defined at run-time using the -partition command-line
-switch; see <a class="reference internal" href="Section_start.html#start-7"><span>Section_start 7</span></a> of the
+switch; see <A HREF = "Section_start.html#start_7">Section_start 7</A> of the
 manual.  Note that if you have MPI installed, you can run a
 multi-replica simulation with more replicas (partitions) than you have
 physical processors, e.g you can run a 10-replica simulation on just
 one or two processors.  You will simply not get the performance
 speed-up you would see with one or more physical processors per
-replica.  See <a class="reference internal" href="Section_howto.html#howto-5"><span>this section</span></a> of the manual
-for further discussion.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The current NEB implementation in LAMMPS only allows
-there to be one processor per replica.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">As explained below, a NEB calculation perfoms a damped
+replica.  See <A HREF = "Section_howto.html#howto_5">this section</A> of the manual
+for further discussion.
+</P>
+<P>IMPORTANT NOTE: The current NEB implementation in LAMMPS only allows
+there to be one processor per replica.
+</P>
+<P>IMPORTANT NOTE: As explained below, a NEB calculation perfoms a damped
 dynamics minimization across all the replicas.  The mimimizer uses
 whatever timestep you have defined in your input script, via the
-<a class="reference internal" href="timestep.html"><em>timestep</em></a> command.  Often NEB will converge more
+<A HREF = "timestep.html">timestep</A> command.  Often NEB will converge more
 quickly if you use a timestep about 10x larger than you would normally
-use for dynamics simulations.</p>
-</div>
-<p>When a NEB calculation is performed, it is assumed that each replica
+use for dynamics simulations.
+</P>
+<P>When a NEB calculation is performed, it is assumed that each replica
 is running the same system, though LAMMPS does not check for this.
 I.e. the simulation domain, the number of atoms, the interaction
 potentials, and the starting configuration when the neb command is
-issued should be the same for every replica.</p>
-<p>In a NEB calculation each atom in a replica is connected to the same
+issued should be the same for every replica.
+</P>
+<P>In a NEB calculation each atom in a replica is connected to the same
 atom in adjacent replicas by springs, which induce inter-replica
-forces.  These forces are imposed by the <a class="reference internal" href="fix_neb.html"><em>fix neb</em></a>
+forces.  These forces are imposed by the <A HREF = "fix_neb.html">fix neb</A>
 command, which must be used in conjunction with the neb command.  The
 group used to define the fix neb command defines the NEB atoms which
 are the only ones that inter-replica springs are applied to.  If the
@@ -210,15 +96,17 @@ replica.  Conceptually, the non-NEB atoms provide a background force
 field for the NEB atoms.  They can be allowed to move during the NEB
 minimiation procedure (which will typically induce different
 coordinates for non-NEB atoms in different replicas), or held fixed
-using other LAMMPS commands such as <a class="reference external" href="fix_setforce">fix setforce</a>.  Note
-that the <a class="reference internal" href="partition.html"><em>partition</em></a> command can be used to invoke a
+using other LAMMPS commands such as <A HREF = "fix_setforce">fix setforce</A>.  Note
+that the <A HREF = "partition.html">partition</A> command can be used to invoke a
 command on a subset of the replicas, e.g. if you wish to hold NEB or
-non-NEB atoms fixed in only the end-point replicas.</p>
-<p>The initial atomic configuration for each of the replicas can be
-specified in different manners via the <em>file-style</em> setting, as
+non-NEB atoms fixed in only the end-point replicas.
+</P>
+<P>The initial atomic configuration for each of the replicas can be
+specified in different manners via the <I>file-style</I> setting, as
 discussed below.  Only atoms whose initial coordinates should differ
-from the current configuration need be specified.</p>
-<p>Conceptually, the initial configuration for the first replica should
+from the current configuration need be specified.
+</P>
+<P>Conceptually, the initial configuration for the first replica should
 be a state with all the atoms (NEB and non-NEB) having coordinates on
 one side of the energy barrier.  A perfect energy minimum is not
 required, since atoms in the first replica experience no spring forces
@@ -227,14 +115,16 @@ drive the first replica to an energy minimum if it is not already
 there.  However, you will typically get better convergence if the
 initial state is already at a minimum.  For example, for a system with
 a free surface, the surface should be fully relaxed before attempting
-a NEB calculation.</p>
-<p>Likewise, the initial configuration of the final replica should be a
+a NEB calculation.
+</P>
+<P>Likewise, the initial configuration of the final replica should be a
 state with all the atoms (NEB and non-NEB) on the other side of the
 energy barrier.  Again, a perfect energy minimum is not required,
 since the atoms in the last replica also experience no spring forces
 from the next-to-last replica, and thus the damped dynamics
-minimization will drive it to an energy minimum.</p>
-<p>As explained below, the initial configurations of intermediate
+minimization will drive it to an energy minimum.
+</P>
+<P>As explained below, the initial configurations of intermediate
 replicas can be atomic coordinates interpolated in a linear fashion
 between the first and last replicas.  This is often adequate state for
 simple transitions.  For more complex transitions, it may lead to slow
@@ -242,9 +132,11 @@ convergence or even bad results if the minimum energy path (MEP, see
 below) of states over the barrier cannot be correctly converged to
 from such an initial configuration.  In this case, you will want to
 generate initial states for the intermediate replicas that are
-geometrically closer to the MEP and read them in.</p>
-<hr class="docutils" />
-<p>For a <em>file-style</em> setting of <em>final</em>, a filename is specified which
+geometrically closer to the MEP and read them in.
+</P>
+<HR>
+
+<P>For a <I>file-style</I> setting of <I>final</I>, a filename is specified which
 contains atomic coordinates for zero or more atoms, in the format
 described below.  For each atom that appears in the file, the new
 coordinates are assigned to that atom in the final replica.  Each
@@ -259,326 +151,292 @@ distance along a line between the starting and final point, and the
 the line.  Note that this procedure to produce consistent coordinates
 across all the replicas, the current coordinates need to be the same
 in all replicas.  LAMMPS does not check for this, but invalid initial
-configurations will likely result if it is not the case.</p>
-<div class="admonition note">
-<p class="first admonition-title">Note</p>
-<p class="last">The &#8220;distance&#8221; between the starting and final point is
+configurations will likely result if it is not the case.
+</P>
+<P>NOTE: The "distance" between the starting and final point is
 calculated in a minimum-image sense for a periodic simulation box.
 This means that if the two positions are on opposite sides of a box
 (periodic in that dimension), the distance between them will be small,
 because the periodic image of one of the atoms is close to the other.
 Similarly, even if the assigned position resulting from the
 interpolation is outside the periodic box, the atom will be wrapped
-back into the box when the NEB calculation begins.</p>
-</div>
-<p>For a <em>file-style</em> setting of <em>each</em>, a filename is specified which is
+back into the box when the NEB calculation begins.
+</P>
+<P>For a <I>file-style</I> setting of <I>each</I>, a filename is specified which is
 assumed to be unique to each replica.  This can be done by
-using a variable in the filename, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>variable i equal part
-neb 0.0 0.001 1000 500 50 each coords.initial.$i
-</pre></div>
-</div>
-<p>which in this case will substitute the partition ID (0 to N-1) for the
+using a variable in the filename, e.g.
+</P>
+<PRE>variable i equal part
+neb 0.0 0.001 1000 500 50 each coords.initial.$i 
+</PRE>
+<P>which in this case will substitute the partition ID (0 to N-1) for the
 variable I, which is also effectively the replica ID.  See the
-<a class="reference internal" href="variable.html"><em>variable</em></a> command for other options, such as using
-world-, universe-, or uloop-style variables.</p>
-<p>Each replica (except the first replica) will read its file, formatted
+<A HREF = "variable.html">variable</A> command for other options, such as using
+world-, universe-, or uloop-style variables.
+</P>
+<P>Each replica (except the first replica) will read its file, formatted
 as described below, and for any atom that appears in the file, assign
 the specified coordinates to its atom.  The various files do not need
-to contain the same set of atoms.</p>
-<p>For a <em>file-style</em> setting of <em>none</em>, no filename is specified.  Each
+to contain the same set of atoms.
+</P>
+<P>For a <I>file-style</I> setting of <I>none</I>, no filename is specified.  Each
 replica is assumed to already be in its initial configuration at the
 time the neb command is issued.  This allows each replica to define
 its own configuration by reading a replica-specific data or restart or
-dump file, via the <a class="reference internal" href="read_data.html"><em>read_data</em></a>,
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a>, or <a class="reference internal" href="read_dump.html"><em>read_dump</em></a>
+dump file, via the <A HREF = "read_data.html">read_data</A>,
+<A HREF = "read_restart.html">read_restart</A>, or <A HREF = "read_dump.html">read_dump</A>
 commands.  The replica-specific names of these files can be specified
-as in the discussion above for the <em>each</em> file-style.  Also see the
+as in the discussion above for the <I>each</I> file-style.  Also see the
 section below for how a NEB calculation can produce restart files, so
-that a long calculation can be restarted if needed.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">None of the <em>file-style</em> settings change the initial
+that a long calculation can be restarted if needed.
+</P>
+<P>IMPORTANT NOTE: None of the <I>file-style</I> settings change the initial
 configuration of any atom in the first replica.  The first replica
 must thus be in the correct initial configuration at the time the neb
-command is issued.</p>
-</div>
-<hr class="docutils" />
-<p>A NEB calculation proceeds in two stages, each of which is a
+command is issued.  
+</P>
+<HR>
+
+<P>A NEB calculation proceeds in two stages, each of which is a
 minimization procedure, performed via damped dynamics.  To enable
 this, you must first define a damped dynamics
-<a class="reference internal" href="min_style.html"><em>min_style</em></a>, such as <em>quickmin</em> or <em>fire</em>.  The <em>cg</em>,
-<em>sd</em>, and <em>hftn</em> styles cannot be used, since they perform iterative
+<A HREF = "min_style.html">min_style</A>, such as <I>quickmin</I> or <I>fire</I>.  The <I>cg</I>,
+<I>sd</I>, and <I>hftn</I> styles cannot be used, since they perform iterative
 line searches in their inner loop, which cannot be easily synchronized
-across multiple replicas.</p>
-<p>The minimizer tolerances for energy and force are set by <em>etol</em> and
-<em>ftol</em>, the same as for the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.</p>
-<p>A non-zero <em>etol</em> means that the NEB calculation will terminate if the
+across multiple replicas.
+</P>
+<P>The minimizer tolerances for energy and force are set by <I>etol</I> and
+<I>ftol</I>, the same as for the <A HREF = "minimize.html">minimize</A> command.
+</P>
+<P>A non-zero <I>etol</I> means that the NEB calculation will terminate if the
 energy criterion is met by every replica.  The energies being compared
-to <em>etol</em> do not include any contribution from the inter-replica
-forces, since these are non-conservative.  A non-zero <em>ftol</em> means
+to <I>etol</I> do not include any contribution from the inter-replica
+forces, since these are non-conservative.  A non-zero <I>ftol</I> means
 that the NEB calculation will terminate if the force criterion is met
-by every replica.  The forces being compared to <em>ftol</em> include the
+by every replica.  The forces being compared to <I>ftol</I> include the
 inter-replica forces between an atom and its images in adjacent
-replicas.</p>
-<p>The maximum number of iterations in each stage is set by <em>N1</em> and
-<em>N2</em>.  These are effectively timestep counts since each iteration of
+replicas.
+</P>
+<P>The maximum number of iterations in each stage is set by <I>N1</I> and
+<I>N2</I>.  These are effectively timestep counts since each iteration of
 damped dynamics is like a single timestep in a dynamics
-<a class="reference internal" href="run.html"><em>run</em></a>.  During both stages, the potential energy of each
+<A HREF = "run.html">run</A>.  During both stages, the potential energy of each
 replica and its normalized distance along the reaction path (reaction
 coordinate RD) will be printed to the screen and log file every
-<em>Nevery</em> timesteps.  The RD is 0 and 1 for the first and last replica.
+<I>Nevery</I> timesteps.  The RD is 0 and 1 for the first and last replica.
 For intermediate replicas, it is the cumulative distance (normalized
 by the total cumulative distance) between adjacent replicas, where
-&#8220;distance&#8221; is defined as the length of the 3N-vector of differences in
+"distance" is defined as the length of the 3N-vector of differences in
 atomic coordinates, where N is the number of NEB atoms involved in the
-transition.  These outputs allow you to monitor NEB&#8217;s progress in
-finding a good energy barrier.  <em>N1</em> and <em>N2</em> must both be multiples
-of <em>Nevery</em>.</p>
-<p>In the first stage of NEB, the set of replicas should converge toward
+transition.  These outputs allow you to monitor NEB's progress in
+finding a good energy barrier.  <I>N1</I> and <I>N2</I> must both be multiples
+of <I>Nevery</I>.
+</P>
+<P>In the first stage of NEB, the set of replicas should converge toward
 the minimum energy path (MEP) of conformational states that transition
 over the barrier.  The MEP for a barrier is defined as a sequence of
 3N-dimensional states that cross the barrier at its saddle point, each
 of which has a potential energy gradient parallel to the MEP itself.
 The replica states will also be roughly equally spaced along the MEP
-due to the inter-replica spring force added by the <a class="reference internal" href="fix_neb.html"><em>fix neb</em></a> command.</p>
-<p>In the second stage of NEB, the replica with the highest energy
+due to the inter-replica spring force added by the <A HREF = "fix_neb.html">fix
+neb</A> command.
+</P>
+<P>In the second stage of NEB, the replica with the highest energy
 is selected and the inter-replica forces on it are converted to a
 force that drives its atom coordinates to the top or saddle point of
 the barrier, via the barrier-climbing calculation described in
-<span class="xref std std-ref">(Henkelman2)</span>.  As before, the other replicas rearrange
-themselves along the MEP so as to be roughly equally spaced.</p>
-<p>When both stages are complete, if the NEB calculation was successful,
+<A HREF = "#Hinkelman2">(Henkelman2)</A>.  As before, the other replicas rearrange
+themselves along the MEP so as to be roughly equally spaced.
+</P>
+<P>When both stages are complete, if the NEB calculation was successful,
 one of the replicas should be an atomic configuration at the top or
 saddle point of the barrier, the potential energies for the set of
 replicas should represent the energy profile of the barrier along the
 MEP, and the configurations of the replicas should be a sequence of
-configurations along the MEP.</p>
-<hr class="docutils" />
-<p>A few other settings in your input script are required or advised to
+configurations along the MEP.
+</P>
+<HR>
+
+<P>A few other settings in your input script are required or advised to
 perform a NEB calculation.  See the IMPORTANT NOTE about the choice of
-timestep at the beginning of this doc page.</p>
-<p>An atom map must be defined which it is not by default for <a class="reference internal" href="atom_style.html"><em>atom_style atomic</em></a> problems.  The <a class="reference internal" href="atom_modify.html"><em>atom_modify map</em></a> command can be used to do this.</p>
-<p>The &#8220;atom_modify sort 0 0.0&#8221; command should be used to turn off atom
-sorting.</p>
-<div class="admonition note">
-<p class="first admonition-title">Note</p>
-<p class="last">This sorting restriction will be removed in a future version of
-NEB in LAMMPS.</p>
-</div>
-<p>The minimizers in LAMMPS operate on all atoms in your system, even
+timestep at the beginning of this doc page.
+</P>
+<P>An atom map must be defined which it is not by default for <A HREF = "atom_style.html">atom_style
+atomic</A> problems.  The <A HREF = "atom_modify.html">atom_modify
+map</A> command can be used to do this.
+</P>
+<P>The "atom_modify sort 0 0.0" command should be used to turn off atom
+sorting.
+</P>
+<P>NOTE: This sorting restriction will be removed in a future version of
+NEB in LAMMPS.
+</P>
+<P>The minimizers in LAMMPS operate on all atoms in your system, even
 non-NEB atoms, as defined above.  To prevent non-NEB atoms from moving
-during the minimization, you should use the <a class="reference internal" href="fix_setforce.html"><em>fix setforce</em></a> command to set the force on each of those
+during the minimization, you should use the <A HREF = "fix_setforce.html">fix
+setforce</A> command to set the force on each of those
 atoms to 0.0.  This is not required, and may not even be desired in
 some cases, but if those atoms move too far (e.g. because the initial
 state of your system was not well-minimized), it can cause problems
-for the NEB procedure.</p>
-<p>The damped dynamics <a class="reference internal" href="min_style.html"><em>minimizers</em></a>, such as <em>quickmin</em>
-and <em>fire</em>), adjust the position and velocity of the atoms via an
+for the NEB procedure.
+</P>
+<P>The damped dynamics <A HREF = "min_style.html">minimizers</A>, such as <I>quickmin</I>
+and <I>fire</I>), adjust the position and velocity of the atoms via an
 Euler integration step.  Thus you must define an appropriate
-<a class="reference internal" href="timestep.html"><em>timestep</em></a> to use with NEB.  As mentioned above, NEB
+<A HREF = "timestep.html">timestep</A> to use with NEB.  As mentioned above, NEB
 will often converge more quickly if you use a timestep about 10x
-larger than you would normally use for dynamics simulations.</p>
-<hr class="docutils" />
-<p>Each file read by the neb command containing atomic coordinates used
-to initialize one or more replicas must be formatted as follows.</p>
-<p>The file can be ASCII text or a gzipped text file (detected by a .gz
+larger than you would normally use for dynamics simulations.
+</P>
+<HR>
+
+<P>Each file read by the neb command containing atomic coordinates used
+to initialize one or more replicas must be formatted as follows.
+</P>
+<P>The file can be ASCII text or a gzipped text file (detected by a .gz
 suffix).  The file can contain initial blank lines or comment lines
-starting with &#8220;#&#8221; which are ignored.  The first non-blank, non-comment
+starting with "#" which are ignored.  The first non-blank, non-comment
 line should list N = the number of lines to follow.  The N successive
-lines contain the following information:</p>
-<div class="highlight-python"><div class="highlight"><pre>ID1 x1 y1 z1
+lines contain the following information:
+</P>
+<PRE>ID1 x1 y1 z1
 ID2 x2 y2 z2
 ...
-IDN xN yN zN
-</pre></div>
-</div>
-<p>The fields are the the atom ID, followed by the x,y,z coordinates.
+IDN xN yN zN 
+</PRE>
+<P>The fields are the the atom ID, followed by the x,y,z coordinates.
 The lines can be listed in any order.  Additional trailing information
-on the line is OK, such as a comment.</p>
-<p>Note that for a typical NEB calculation you do not need to specify
+on the line is OK, such as a comment.
+</P>
+<P>Note that for a typical NEB calculation you do not need to specify
 initial coordinates for very many atoms to produce differing starting
 and final replicas whose intermediate replicas will converge to the
 energy barrier.  Typically only new coordinates for atoms
-geometrically near the barrier need be specified.</p>
-<p>Also note there is no requirement that the atoms in the file
-correspond to the NEB atoms in the group defined by the <a class="reference internal" href="fix_neb.html"><em>fix neb</em></a> command.  Not every NEB atom need be in the file,
-and non-NEB atoms can be listed in the file.</p>
-<hr class="docutils" />
-<p>Four kinds of output can be generated during a NEB calculation: energy
+geometrically near the barrier need be specified.
+</P>
+<P>Also note there is no requirement that the atoms in the file
+correspond to the NEB atoms in the group defined by the <A HREF = "fix_neb.html">fix
+neb</A> command.  Not every NEB atom need be in the file,
+and non-NEB atoms can be listed in the file.
+</P>
+<HR>
+
+<P>Four kinds of output can be generated during a NEB calculation: energy
 barrier statistics, thermodynamic output by each replica, dump files,
-and restart files.</p>
-<p>When running with multiple partitions (each of which is a replica in
+and restart files.
+</P>
+<P>When running with multiple partitions (each of which is a replica in
 this case), the print-out to the screen and master log.lammps file
-contains a line of output, printed once every <em>Nevery</em> timesteps.  It
+contains a line of output, printed once every <I>Nevery</I> timesteps.  It
 contains the timestep, the maximum force per replica, the maximum
-force per atom (in any replica), potential gradients in the initial,</p>
-<blockquote>
-<div>final, and climbing replicas,</div></blockquote>
-<p>the forward and backward energy barriers,
+force per atom (in any replica), potential gradients in the initial,
+ final, and climbing replicas,  
+the forward and backward energy barriers, 
 the total reaction coordinate (RDT), and
-the normalized reaction coordinate and potential energy of each replica.</p>
-<p>The &#8220;maximum force per replica&#8221; is
+the normalized reaction coordinate and potential energy of each replica.
+</P>
+<P>The "maximum force per replica" is
 the two-norm of the 3N-length force vector for the atoms in each
-replica, maximized across replicas, which is what the <em>ftol</em> setting
+replica, maximized across replicas, which is what the <I>ftol</I> setting
 is checking against.  In this case, N is all the atoms in each
-replica.  The &#8220;maximum force per atom&#8221; is the maximum force component
+replica.  The "maximum force per atom" is the maximum force component
 of any atom in any replica.  The potential gradients are the two-norm
 of the 3N-length force vector solely due to the interaction potential i.e.
 without adding in inter-replica forces. Note that inter-replica forces
 are zero in the initial and final replicas, and only affect
-the direction in the climbing replica. For this reason, the &#8220;maximum
-force per replica&#8221; is often equal to the potential gradient in the
+the direction in the climbing replica. For this reason, the "maximum 
+force per replica" is often equal to the potential gradient in the
 climbing replica. In the first stage of NEB, there is no climbing
 replica, and so the potential gradient in the highest energy replica
 is reported, since this replica will become the climbing replica
-in the second stage of NEB.</p>
-<p>The &#8220;reaction coordinate&#8221; (RD) for each
+in the second stage of NEB.
+</P>
+<P>The "reaction coordinate" (RD) for each
 replica is the two-norm of the 3N-length vector of distances between
-its atoms and the preceding replica&#8217;s atoms, added to the RD of the
-preceding replica. The RD of the first replica RD1 = 0.0;
+its atoms and the preceding replica's atoms, added to the RD of the
+preceding replica. The RD of the first replica RD1 = 0.0; 
 the RD of the final replica RDN = RDT, the total reaction coordinate.
 The normalized RDs are divided by RDT,
 so that they form a monotonically increasing sequence
-from zero to one. When computing RD, N only includes the atoms
-being operated on by the fix neb command.</p>
-<p>The forward (reverse) energy barrier is the potential energy of the highest
-replica minus the energy of the first (last) replica.</p>
-<p>When running on multiple partitions, LAMMPS produces additional log
+from zero to one. When computing RD, N only includes the atoms 
+being operated on by the fix neb command.
+</P>
+<P>The forward (reverse) energy barrier is the potential energy of the highest
+replica minus the energy of the first (last) replica.
+</P>
+<P>When running on multiple partitions, LAMMPS produces additional log
 files for each partition, e.g. log.lammps.0, log.lammps.1, etc.  For a
 NEB calculation, these contain the thermodynamic output for each
-replica.</p>
-<p>If <a class="reference internal" href="dump.html"><em>dump</em></a> commands in the input script define a filename
-that includes a <em>universe</em> or <em>uloop</em> style <a class="reference internal" href="variable.html"><em>variable</em></a>,
+replica.
+</P>
+<P>If <A HREF = "dump.html">dump</A> commands in the input script define a filename
+that includes a <I>universe</I> or <I>uloop</I> style <A HREF = "variable.html">variable</A>,
 then one dump file (per dump command) will be created for each
 replica.  At the end of the NEB calculation, the final snapshot in
 each file will contain the sequence of snapshots that transition the
 system over the energy barrier.  Earlier snapshots will show the
-convergence of the replicas to the MEP.</p>
-<p>Likewise, <a class="reference internal" href="restart.html"><em>restart</em></a> filenames can be specified with a
-<em>universe</em> or <em>uloop</em> style <a class="reference internal" href="variable.html"><em>variable</em></a>, to generate
+convergence of the replicas to the MEP.
+</P>
+<P>Likewise, <A HREF = "restart.html">restart</A> filenames can be specified with a
+<I>universe</I> or <I>uloop</I> style <A HREF = "variable.html">variable</A>, to generate
 restart files for each replica.  These may be useful if the NEB
 calculation fails to converge properly to the MEP, and you wish to
 restart the calculation from an intermediate point with altered
-parameters.</p>
-<p>There are 2 Python scripts provided in the tools/python directory,
+parameters.
+</P>
+<P>There are 2 Python scripts provided in the tools/python directory,
 neb_combine.py and neb_final.py, which are useful in analyzing output
 from a NEB calculation.  Assume a NEB simulation with M replicas, and
-the NEB atoms labelled with a specific atom type.</p>
-<p>The neb_combine.py script extracts atom coords for the NEB atoms from
+the NEB atoms labelled with a specific atom type.
+</P>
+<P>The neb_combine.py script extracts atom coords for the NEB atoms from
 all M dump files and creates a single dump file where each snapshot
 contains the NEB atoms from all the replicas and one copy of non-NEB
 atoms from the first replica (presumed to be identical in other
 replicas).  This can be visualized/animated to see how the NEB atoms
-relax as the NEB calculation proceeds.</p>
-<p>The neb_final.py script extracts the final snapshot from each of the M
+relax as the NEB calculation proceeds.
+</P>
+<P>The neb_final.py script extracts the final snapshot from each of the M
 dump files to create a single dump file with M snapshots.  This can be
 visualized to watch the system make its transition over the energy
-barrier.</p>
-<p>To illustrate, here are images from the final snapshot produced by the
+barrier.
+</P>
+<P>To illustrate, here are images from the final snapshot produced by the
 neb_combine.py script run on the dump files produced by the two
 example input scripts in examples/neb.  Click on them to see a larger
-image.</p>
-<a data-lightbox="group-default"
-                   href="_images/hop1.jpg"
-                   class=""
-                   title=""
-                   data-title=""
-                   ><img src="_images/hop1.jpg"
-                    class=""
-                    width="25%"
-                    height="auto"
-                    alt=""/>
-                    </a><a data-lightbox="group-default"
-                   href="_images/hop2.jpg"
-                   class=""
-                   title=""
-                   data-title=""
-                   ><img src="_images/hop2.jpg"
-                    class=""
-                    width="25%"
-                    height="auto"
-                    alt=""/>
-                    </a></div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command can only be used if LAMMPS was built with the REPLICA
-package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
-for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="prd.html"><em>prd</em></a>, <a class="reference internal" href="temper.html"><em>temper</em></a>, <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>, <a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="henkelman1"><strong>(Henkelman1)</strong> Henkelman and Jonsson, J Chem Phys, 113, 9978-9985 (2000).</p>
-<p id="henkelman2"><strong>(Henkelman2)</strong> Henkelman, Uberuaga, Jonsson, J Chem Phys, 113,
-9901-9904 (2000).</p>
-<p id="nakano"><strong>(Nakano)</strong> Nakano, Comp Phys Comm, 178, 280-289 (2008).</p>
-</div>
-</div>
+image.
+</P>
+<A HREF = "JPG/hop1.jpg"><IMG SRC = "JPG/hop1_small.jpg"></A>
 
+<A HREF = "JPG/hop2.jpg"><IMG SRC = "JPG/hop2_small.jpg"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<HR>
 
-  <hr/>
+<P><B>Restrictions:</B>
+</P>
+<P>This command can only be used if LAMMPS was built with the REPLICA
+package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
+for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "prd.html">prd</A>, <A HREF = "temper.html">temper</A>, <A HREF = "fix_langevin.html">fix
+langevin</A>, <A HREF = "fix_viscous.html">fix viscous</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+<A NAME = "Henkelman1"></A>
 
-</footer>
+<P><B>(Henkelman1)</B> Henkelman and Jonsson, J Chem Phys, 113, 9978-9985 (2000).
+</P>
+<A NAME = "Henkelman2"></A>
 
-        </div>
-      </div>
+<P><B>(Henkelman2)</B> Henkelman, Uberuaga, Jonsson, J Chem Phys, 113,
+9901-9904 (2000).
+</P>
+<A NAME = "Nakano"></A>
 
-    </section>
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+<P><B>(Nakano)</B> Nakano, Comp Phys Comm, 178, 280-289 (2008).
+</P>
+</HTML>
diff --git a/doc/neigh_modify.html b/doc/neigh_modify.html
index d90184f0ff..38e8f15f64 100644
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+++ b/doc/neigh_modify.html
@@ -1,157 +1,39 @@
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-            
-  <div class="section" id="neigh-modify-command">
-<span id="index-0"></span><h1>neigh_modify command<a class="headerlink" href="#neigh-modify-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>neigh_modify keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>one or more keyword/value pairs may be listed</li>
-</ul>
-<pre class="literal-block">
-keyword = <em>delay</em> or <em>every</em> or <em>check</em> or <em>once</em> or <em>cluster</em> or <em>include</em> or <em>exclude</em> or <em>page</em> or <em>one</em> or <em>binsize</em>
-  <em>delay</em> value = N
+
+
+<HR>
+
+<H3>neigh_modify command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>neigh_modify keyword values ... 
+</PRE>
+<UL><LI>one or more keyword/value pairs may be listed 
+
+<PRE>keyword = <I>delay</I> or <I>every</I> or <I>check</I> or <I>once</I> or <I>cluster</I> or <I>include</I> or <I>exclude</I> or <I>page</I> or <I>one</I> or <I>binsize</I>
+  <I>delay</I> value = N
     N = delay building until this many steps since last build
-  <em>every</em> value = M
+  <I>every</I> value = M
     M = build neighbor list every this many steps
-  <em>check</em> value = <em>yes</em> or <em>no</em>
-    <em>yes</em> = only build if some atom has moved half the skin distance or more
-    <em>no</em> = always build on 1st step that <em>every</em> and <em>delay</em> are satisfied
-  <em>once</em>
-    <em>yes</em> = only build neighbor list once at start of run and never rebuild
-    <em>no</em> = rebuild neighbor list according to other settings
-  <em>cluster</em>
-    <em>yes</em> = check bond,angle,etc neighbor list for nearby clusters
-    <em>no</em> = do not check bond,angle,etc neighbor list for nearby clusters
-  <em>include</em> value = group-ID
+  <I>check</I> value = <I>yes</I> or <I>no</I>
+    <I>yes</I> = only build if some atom has moved half the skin distance or more
+    <I>no</I> = always build on 1st step that <I>every</I> and <I>delay</I> are satisfied
+  <I>once</I>
+    <I>yes</I> = only build neighbor list once at start of run and never rebuild
+    <I>no</I> = rebuild neighbor list according to other settings
+  <I>cluster</I>
+    <I>yes</I> = check bond,angle,etc neighbor list for nearby clusters
+    <I>no</I> = do not check bond,angle,etc neighbor list for nearby clusters
+  <I>include</I> value = group-ID
     group-ID = only build pair neighbor lists for atoms in this group
-  <em>exclude</em> values:
+  <I>exclude</I> values:
     type M N
       M,N = exclude if one atom in pair is type M, other is type N
     group group1-ID group2-ID
@@ -160,53 +42,57 @@ keyword = <em>delay</em> or <em>every</em> or <em>check</em> or <em>once</em> or
       groupname = exclude if both atoms are in the same molecule and in the same group
     none
       delete all exclude settings
-  <em>page</em> value = N
+  <I>page</I> value = N
     N = number of pairs stored in a single neighbor page
-  <em>one</em> value = N
+  <I>one</I> value = N
     N = max number of neighbors of one atom
-  <em>binsize</em> value = size
-    size = bin size for neighbor list construction (distance units)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>neigh_modify every 2 delay 10 check yes page 100000
+  <I>binsize</I> value = size
+    size = bin size for neighbor list construction (distance units) 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>neigh_modify every 2 delay 10 check yes page 100000
 neigh_modify exclude type 2 3
 neigh_modify exclude group frozen frozen check no
 neigh_modify exclude group residue1 chain3
-neigh_modify exclude molecule rigid
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command sets parameters that affect the building and use of
+neigh_modify exclude molecule rigid 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This command sets parameters that affect the building and use of
 pairwise neighbor lists.  Depending on what pair interactions and
 other commands are defined, a simulation may require one or more
-neighbor lists.</p>
-<p>The <em>every</em>, <em>delay</em>, <em>check</em>, and <em>once</em> options affect how often
-lists are built as a simulation runs.  The <em>delay</em> setting means never
+neighbor lists.
+</P>
+<P>The <I>every</I>, <I>delay</I>, <I>check</I>, and <I>once</I> options affect how often
+lists are built as a simulation runs.  The <I>delay</I> setting means never
 build new lists until at least N steps after the previous build.  The
-<em>every</em> setting means build lists every M steps (after the delay has
-passed).  If the <em>check</em> setting is <em>no</em>, the lists are built on the
-first step that satisfies the <em>delay</em> and <em>every</em> settings.  If the
-<em>check</em> setting is <em>yes</em>, then the <em>every</em> and <em>delay</em> settings
+<I>every</I> setting means build lists every M steps (after the delay has
+passed).  If the <I>check</I> setting is <I>no</I>, the lists are built on the
+first step that satisfies the <I>delay</I> and <I>every</I> settings.  If the
+<I>check</I> setting is <I>yes</I>, then the <I>every</I> and <I>delay</I> settings
 determine when a build may possibly be performed, but an actual build
 only occurs if some atom has moved more than half the skin distance
-(specified in the <a class="reference internal" href="neighbor.html"><em>neighbor</em></a> command) since the last
-build.</p>
-<p>If the <em>once</em> setting is yes, then the neighbor list is only built
+(specified in the <A HREF = "neighbor.html">neighbor</A> command) since the last
+build.
+</P>
+<P>If the <I>once</I> setting is yes, then the neighbor list is only built
 once at the beginning of each run, and never rebuilt, except on steps
 when a restart file is written, or steps when a fix forces a rebuild
-to occur (e.g. fixes that create or delete atoms, such as <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a> or <a class="reference internal" href="fix_evaporate.html"><em>fix evaporate</em></a>).
+to occur (e.g. fixes that create or delete atoms, such as <A HREF = "fix_deposit.html">fix
+deposit</A> or <A HREF = "fix_evaporate.html">fix evaporate</A>).
 This setting should only be made if you are certain atoms will not
 move far enough that the neighbor list should be rebuilt, e.g. running
 a simulation of a cold crystal.  Note that it is not that expensive to
-check if neighbor lists should be rebuilt.</p>
-<p>When the rRESPA integrator is used (see the <a class="reference internal" href="run_style.html"><em>run_style</em></a>
-command), the <em>every</em> and <em>delay</em> parameters refer to the longest
-(outermost) timestep.</p>
-<p>The <em>cluster</em> option does a sanity test every time neighbor lists are
+check if neighbor lists should be rebuilt.
+</P>
+<P>When the rRESPA integrator is used (see the <A HREF = "run_style.html">run_style</A>
+command), the <I>every</I> and <I>delay</I> parameters refer to the longest
+(outermost) timestep.
+</P>
+<P>The <I>cluster</I> option does a sanity test every time neighbor lists are
 built for bond, angle, dihedral, and improper interactions, to check
 that each set of 2, 3, or 4 atoms is a cluster of nearby atoms.  It
 does this by computing the distance between pairs of atoms in the
@@ -217,173 +103,117 @@ nearby periodic images.  The only way this should happen is if the
 pairwise cutoff is so short that atoms that are part of the same
 interaction are not communicated as ghost atoms.  This is an unusual
 model (e.g. no pair interactions at all) and the problem can be fixed
-by use of the <a class="reference internal" href="comm_modify.html"><em>comm_modify cutoff</em></a> command.  Note
-that to save time, the default <em>cluster</em> setting is <em>no</em>, so that this
-check is not performed.</p>
-<p>The <em>include</em> option limits the building of pairwise neighbor lists to
+by use of the <A HREF = "comm_modify.html">comm_modify cutoff</A> command.  Note
+that to save time, the default <I>cluster</I> setting is <I>no</I>, so that this
+check is not performed.
+</P>
+<P>The <I>include</I> option limits the building of pairwise neighbor lists to
 atoms in the specified group.  This can be useful for models where a
 large portion of the simulation is particles that do not interact with
 other particles or with each other via pairwise interactions.  The
 group specified with this option must also be specified via the
-<a class="reference internal" href="atom_modify.html"><em>atom_modify first</em></a> command.</p>
-<p>The <em>exclude</em> option turns off pairwise interactions between certain
+<A HREF = "atom_modify.html">atom_modify first</A> command.
+</P>
+<P>The <I>exclude</I> option turns off pairwise interactions between certain
 pairs of atoms, by not including them in the neighbor list.  These are
-sample scenarios where this is useful:</p>
-<ul class="simple">
-<li>In crack simulations, pairwise interactions can be shut off between 2
-slabs of atoms to effectively create a crack.</li>
-<li>When a large collection of atoms is treated as frozen, interactions
+sample scenarios where this is useful:
+</P>
+<UL><LI>In crack simulations, pairwise interactions can be shut off between 2
+slabs of atoms to effectively create a crack. 
+
+<LI>When a large collection of atoms is treated as frozen, interactions
 between those atoms can be turned off to save needless
-computation. E.g. Using the <a class="reference internal" href="fix_setforce.html"><em>fix setforce</em></a> command
-to freeze a wall or portion of a bio-molecule.</li>
-<li>When one or more rigid bodies are specified, interactions within each
-body can be turned off to save needless computation.  See the <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> command for more details.</li>
-</ul>
-<p>The <em>exclude type</em> option turns off the pairwise interaction if one
+computation. E.g. Using the <A HREF = "fix_setforce.html">fix setforce</A> command
+to freeze a wall or portion of a bio-molecule. 
+
+<LI>When one or more rigid bodies are specified, interactions within each
+body can be turned off to save needless computation.  See the <A HREF = "fix_rigid.html">fix
+rigid</A> command for more details. 
+</UL>
+<P>The <I>exclude type</I> option turns off the pairwise interaction if one
 atom is of type M and the other of type N.  M can equal N.  The
-<em>exclude group</em> option turns off the interaction if one atom is in the
+<I>exclude group</I> option turns off the interaction if one atom is in the
 first group and the other is the second.  Group1-ID can equal
-group2-ID.  The <em>exclude molecule</em> option turns off the interaction if
+group2-ID.  The <I>exclude molecule</I> option turns off the interaction if
 both atoms are in the specified group and in the same molecule, as
-determined by their molecule ID.</p>
-<p>Each of the exclude options can be specified multiple times.  The
-<em>exclude type</em> option is the most efficient option to use; it requires
+determined by their molecule ID.
+</P>
+<P>Each of the exclude options can be specified multiple times.  The
+<I>exclude type</I> option is the most efficient option to use; it requires
 only a single check, no matter how many times it has been specified.
 The other exclude options are more expensive if specified multiple
-times; they require one check for each time they have been specified.</p>
-<p>Note that the exclude options only affect pairwise interactions; see
-the <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a> command for information on
-turning off bond interactions.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Excluding pairwise interactions will not work
+times; they require one check for each time they have been specified.
+</P>
+<P>Note that the exclude options only affect pairwise interactions; see
+the <A HREF = "delete_bonds.html">delete_bonds</A> command for information on
+turning off bond interactions.
+</P>
+<P>IMPORTANT NOTE: Excluding pairwise interactions will not work
 correctly when also using a long-range solver via the
-<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command.  LAMMPS will give a warning
+<A HREF = "kspace_style.html">kspace_style</A> command.  LAMMPS will give a warning
 to this effect.  This is because the short-range pairwise interaction
 needs to subtract off a term from the total energy for pairs whose
 short-range interaction is excluded, to compensate for how the
 long-range solver treats the interaction.  This is done correctly for
 pairwise interactions that are excluded (or weighted) via the
-<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command.  But it is not done for
-interactions that are excluded via these neigh_modify exclude options.</p>
-</div>
-<p>The <em>page</em> and <em>one</em> options affect how memory is allocated for the
+<A HREF = "special_bonds.html">special_bonds</A> command.  But it is not done for
+interactions that are excluded via these neigh_modify exclude options.
+</P>
+<P>The <I>page</I> and <I>one</I> options affect how memory is allocated for the
 neighbor lists.  For most simulations the default settings for these
 options are fine, but if a very large problem is being run or a very
 long cutoff is being used, these parameters can be tuned.  The indices
-of neighboring atoms are stored in &#8220;pages&#8221;, which are allocated one
+of neighboring atoms are stored in "pages", which are allocated one
 after another as they fill up.  The size of each page is set by the
-<em>page</em> value.  A new page is allocated when the next atom&#8217;s neighbors
+<I>page</I> value.  A new page is allocated when the next atom's neighbors
 could potentially overflow the list.  This threshold is set by the
-<em>one</em> value which tells LAMMPS the maximum number of neighbor&#8217;s one
-atom can have.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">LAMMPS can crash without an error message if the
-number of neighbors for a single particle is larger than the <em>page</em>
-setting, which means it is much, much larger than the <em>one</em> setting.
-This is because LAMMPS doesn&#8217;t error check these limits for every
-pairwise interaction (too costly), but only after all the particle&#8217;s
+<I>one</I> value which tells LAMMPS the maximum number of neighbor's one
+atom can have.
+</P>
+<P>IMPORTANT NOTE: LAMMPS can crash without an error message if the
+number of neighbors for a single particle is larger than the <I>page</I>
+setting, which means it is much, much larger than the <I>one</I> setting.
+This is because LAMMPS doesn't error check these limits for every
+pairwise interaction (too costly), but only after all the particle's
 neighbors have been found.  This problem usually means something is
-very wrong with the way you&#8217;ve setup your problem (particle spacing,
+very wrong with the way you've setup your problem (particle spacing,
 cutoff length, neighbor skin distance, etc).  If you really expect
-that many neighbors per particle, then boost the <em>one</em> and <em>page</em>
-settings accordingly.</p>
-</div>
-<p>The <em>binsize</em> option allows you to specify what size of bins will be
+that many neighbors per particle, then boost the <I>one</I> and <I>page</I>
+settings accordingly.
+</P>
+<P>The <I>binsize</I> option allows you to specify what size of bins will be
 used in neighbor list construction to sort and find neighboring atoms.
-By default, for <a class="reference internal" href="neighbor.html"><em>neighbor style bin</em></a>, LAMMPS uses bins
-that are 1/2 the size of the maximum pair cutoff.  For <a class="reference internal" href="neighbor.html"><em>neighbor style multi</em></a>, the bins are 1/2 the size of the minimum pair
+By default, for <A HREF = "neighbor.html">neighbor style bin</A>, LAMMPS uses bins
+that are 1/2 the size of the maximum pair cutoff.  For <A HREF = "neighbor.html">neighbor style
+multi</A>, the bins are 1/2 the size of the minimum pair
 cutoff.  Typically these are good values values for minimizing the
 time for neighbor list construction.  This setting overrides the
 default.  If you make it too big, there is little overhead due to
 looping over bins, but more atoms are checked.  If you make it too
 small, the optimal number of atoms is checked, but bin overhead goes
 up.  If you set the binsize to 0.0, LAMMPS will use the default
-binsize of 1/2 the cutoff.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>If the &#8220;delay&#8221; setting is non-zero, then it must be a multiple of the
-&#8220;every&#8221; setting.</p>
-<p>The exclude molecule option can only be used with atom styles that
-define molecule IDs.</p>
-<p>The value of the <em>page</em> setting must be at least 10x larger than the
-<em>one</em> setting.  This insures neighbor pages are not mostly empty
-space.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="neighbor.html"><em>neighbor</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are delay = 10, every = 1, check = yes, once = no,
+binsize of 1/2 the cutoff.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>If the "delay" setting is non-zero, then it must be a multiple of the
+"every" setting.
+</P>
+<P>The exclude molecule option can only be used with atom styles that
+define molecule IDs.
+</P>
+<P>The value of the <I>page</I> setting must be at least 10x larger than the
+<I>one</I> setting.  This insures neighbor pages are not mostly empty
+space.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "neighbor.html">neighbor</A>, <A HREF = "delete_bonds.html">delete_bonds</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are delay = 10, every = 1, check = yes, once = no,
 cluster = no, include = all, exclude = none, page = 100000, one =
-2000, and binsize = 0.0.</p>
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-            
-  <div class="section" id="neighbor-command">
-<span id="index-0"></span><h1>neighbor command<a class="headerlink" href="#neighbor-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>neighbor skin style
-</pre></div>
-</div>
-<ul class="simple">
-<li>skin = extra distance beyond force cutoff (distance units)</li>
-<li>style = <em>bin</em> or <em>nsq</em> or <em>multi</em></li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>neighbor 0.3 bin
-neighbor 2.0 nsq
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command sets parameters that affect the building of pairwise
+
+
+<HR>
+
+<H3>neighbor command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>neighbor skin style 
+</PRE>
+<UL><LI>skin = extra distance beyond force cutoff (distance units)
+<LI>style = <I>bin</I> or <I>nsq</I> or <I>multi</I> 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>neighbor 0.3 bin
+neighbor 2.0 nsq 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This command sets parameters that affect the building of pairwise
 neighbor lists.  All atom pairs within a neighbor cutoff distance
-equal to the their force cutoff plus the <em>skin</em> distance are stored in
+equal to the their force cutoff plus the <I>skin</I> distance are stored in
 the list.  Typically, the larger the skin distance, the less often
 neighbor lists need to be built, but more pairs must be checked for
 possible force interactions every timestep.  The default value for
-<em>skin</em> depends on the choice of units for the simulation; see the
-default values below.</p>
-<p>The <em>skin</em> distance is also used to determine how often atoms migrate
-to new processors if the <em>check</em> option of the
-<a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a> command is set to <em>yes</em>.  Atoms are
+<I>skin</I> depends on the choice of units for the simulation; see the
+default values below.
+</P>
+<P>The <I>skin</I> distance is also used to determine how often atoms migrate
+to new processors if the <I>check</I> option of the
+<A HREF = "neigh_modify.html">neigh_modify</A> command is set to <I>yes</I>.  Atoms are
 migrated (communicated) to new processors on the same timestep that
-neighbor lists are re-built.</p>
-<p>The <em>style</em> value selects what algorithm is used to build the list.
-The <em>bin</em> style creates the list by binning which is an operation that
+neighbor lists are re-built.
+</P>
+<P>The <I>style</I> value selects what algorithm is used to build the list.
+The <I>bin</I> style creates the list by binning which is an operation that
 scales linearly with N/P, the number of atoms per processor where N =
 total number of atoms and P = number of processors.  It is almost
-always faster than the <em>nsq</em> style which scales as (N/P)^2.  For
-unsolvated small molecules in a non-periodic box, the <em>nsq</em> choice can
-sometimes be faster.  Either style should give the same answers.</p>
-<p>The <em>multi</em> style is a modified binning algorithm that is useful for
+always faster than the <I>nsq</I> style which scales as (N/P)^2.  For
+unsolvated small molecules in a non-periodic box, the <I>nsq</I> choice can
+sometimes be faster.  Either style should give the same answers.
+</P>
+<P>The <I>multi</I> style is a modified binning algorithm that is useful for
 systems with a wide range of cutoff distances, e.g. due to different
-size particles.  For the <em>bin</em> style, the bin size is set to 1/2 of
+size particles.  For the <I>bin</I> style, the bin size is set to 1/2 of
 the largest cutoff distance between any pair of atom types and a
 single set of bins is defined to search over for all atom types.  This
 can be inefficient if one pair of types has a very long cutoff, but
-other type pairs have a much shorter cutoff.  For style <em>multi</em> the
+other type pairs have a much shorter cutoff.  For style <I>multi</I> the
 bin size is set to 1/2 of the shortest cutoff distance and multiple
 sets of bins are defined to search over for different atom types.
 This imposes some extra setup overhead, but the searches themselves
-may be much faster for the short-cutoff cases.  See the <a class="reference internal" href="comm_modify.html"><em>comm_modify mode multi</em></a> command for a communication option option
-that may also be beneficial for simulations of this kind.</p>
-<p>The <a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a> command has additional options
+may be much faster for the short-cutoff cases.  See the <A HREF = "comm_modify.html">comm_modify
+mode multi</A> command for a communication option option
+that may also be beneficial for simulations of this kind.
+</P>
+<P>The <A HREF = "neigh_modify.html">neigh_modify</A> command has additional options
 that control how often neighbor lists are built and which pairs are
-stored in the list.</p>
-<p>When a run is finished, counts of the number of neighbors stored in
+stored in the list.
+</P>
+<P>When a run is finished, counts of the number of neighbors stored in
 the pairwise list and the number of times neighbor lists were built
-are printed to the screen and log file.  See <a class="reference internal" href="Section_start.html#start-8"><span>this section</span></a> for details.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a>, <a class="reference internal" href="units.html"><em>units</em></a>,
-<code class="xref doc docutils literal"><span class="pre">comm_modify</span></code></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<div class="line-block">
-<div class="line">0.3 bin for units = lj, skin = 0.3 sigma</div>
-<div class="line">2.0 bin for units = real or metal, skin = 2.0 Angstroms</div>
-<div class="line">0.001 bin for units = si, skin = 0.001 meters = 1.0 mm</div>
-<div class="line">0.1 bin for units = cgs, skin = 0.1 cm = 1.0 mm</div>
-<div class="line"><br /></div>
-</div>
-</div>
-</div>
+are printed to the screen and log file.  See <A HREF = "Section_start.html#start_8">this
+section</A> for details.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "neigh_modify.html">neigh_modify</A>, <A HREF = "units.html">units</A>,
+<A HREF = "cmom_modify.html">comm_modify</A>
+</P>
+<P><B>Default:</B>
+</P>
+0.3 bin for units = lj, skin = 0.3 sigma<BR>
+2.0 bin for units = real or metal, skin = 2.0 Angstroms<BR>
+0.001 bin for units = si, skin = 0.001 meters = 1.0 mm<BR>
+0.1 bin for units = cgs, skin = 0.1 cm = 1.0 mm <BR>
 
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-            
-  <div class="section" id="newton-command">
-<span id="index-0"></span><h1>newton command<a class="headerlink" href="#newton-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>newton flag
-newton flag1 flag2
-</pre></div>
-</div>
-<ul class="simple">
-<li>flag = <em>on</em> or <em>off</em> for both pairwise and bonded interactions</li>
-<li>flag1 = <em>on</em> or <em>off</em> for pairwise interactions</li>
-<li>flag2 = <em>on</em> or <em>off</em> for bonded interactions</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>newton off
-newton on off
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command turns Newton&#8217;s 3rd law <em>on</em> or <em>off</em> for pairwise and
-bonded interactions.  For most problems, setting Newton&#8217;s 3rd law to
-<em>on</em> means a modest savings in computation at the cost of two times
+
+
+<HR>
+
+<H3>newton command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>newton flag
+newton flag1 flag2 
+</PRE>
+<UL><LI>flag = <I>on</I> or <I>off</I> for both pairwise and bonded interactions
+<LI>flag1 = <I>on</I> or <I>off</I> for pairwise interactions
+<LI>flag2 = <I>on</I> or <I>off</I> for bonded interactions 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>newton off
+newton on off 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This command turns Newton's 3rd law <I>on</I> or <I>off</I> for pairwise and
+bonded interactions.  For most problems, setting Newton's 3rd law to
+<I>on</I> means a modest savings in computation at the cost of two times
 more communication.  Whether this is faster depends on problem size,
-force cutoff lengths, a machine&#8217;s compute/communication ratio, and how
-many processors are being used.</p>
-<p>Setting the pairwise newton flag to <em>off</em> means that if two
+force cutoff lengths, a machine's compute/communication ratio, and how
+many processors are being used.
+</P>
+<P>Setting the pairwise newton flag to <I>off</I> means that if two
 interacting atoms are on different processors, both processors compute
 their interaction and the resulting force information is not
-communicated.  Similarly, for bonded interactions, newton <em>off</em> means
+communicated.  Similarly, for bonded interactions, newton <I>off</I> means
 that if a bond, angle, dihedral, or improper interaction contains
 atoms on 2 or more processors, the interaction is computed by each
-processor.</p>
-<p>LAMMPS should produce the same answers for any newton flag settings,
-except for round-off issues.</p>
-<p>With <a class="reference internal" href="run_style.html"><em>run_style</em></a> <em>respa</em> and only bonded interactions
+processor.
+</P>
+<P>LAMMPS should produce the same answers for any newton flag settings,
+except for round-off issues.
+</P>
+<P>With <A HREF = "run_style.html">run_style</A> <I>respa</I> and only bonded interactions
 (bond, angle, etc) computed in the innermost timestep, it may be
-faster to turn newton <em>off</em> for bonded interactions, to avoid extra
-communication in the innermost loop.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>The newton bond setting cannot be changed after the simulation box is
-defined by a <a class="reference internal" href="read_data.html"><em>read_data</em></a> or
-<a class="reference internal" href="create_box.html"><em>create_box</em></a> command.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="run_style.html"><em>run_style</em></a> respa</p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>newton on
-</pre></div>
-</div>
-</div>
-</div>
-
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+faster to turn newton <I>off</I> for bonded interactions, to avoid extra
+communication in the innermost loop.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>The newton bond setting cannot be changed after the simulation box is
+defined by a <A HREF = "read_data.html">read_data</A> or
+<A HREF = "create_box.html">create_box</A> command.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "run_style.html">run_style</A> respa
+</P>
+<P><B>Default:</B>
+</P>
+<PRE>newton on 
+</PRE>
+</HTML>
diff --git a/doc/next.html b/doc/next.html
index b7e5e3f52e..ed8effb539 100644
--- a/doc/next.html
+++ b/doc/next.html
@@ -1,220 +1,109 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-            
-  <div class="section" id="next-command">
-<span id="index-0"></span><h1>next command<a class="headerlink" href="#next-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>next variables
-</pre></div>
-</div>
-<ul class="simple">
-<li>variables = one or more variable names</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>next x
-next a t x myTemp
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command is used with variables defined by the
-<a class="reference internal" href="variable.html"><em>variable</em></a> command.  It assigns the next value to the
+
+
+<HR>
+
+<H3>next command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>next variables 
+</PRE>
+<UL><LI>variables = one or more variable names 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>next x
+next a t x myTemp 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This command is used with variables defined by the
+<A HREF = "variable.html">variable</A> command.  It assigns the next value to the
 variable from the list of values defined for that variable by the
-<a class="reference internal" href="variable.html"><em>variable</em></a> command.  Thus when that variable is
+<A HREF = "variable.html">variable</A> command.  Thus when that variable is
 subsequently substituted for in an input script command, the new value
-is used.</p>
-<p>See the <a class="reference internal" href="variable.html"><em>variable</em></a> command for info on how to define and
+is used.
+</P>
+<P>See the <A HREF = "variable.html">variable</A> command for info on how to define and
 use different kinds of variables in LAMMPS input scripts.  If a
-variable name is a single lower-case character from &#8220;a&#8221; to &#8220;z&#8221;, it can
+variable name is a single lower-case character from "a" to "z", it can
 be used in an input script command as $a or $z.  If it is multiple
-letters, it can be used as ${myTemp}.</p>
-<p>If multiple variables are used as arguments to the <em>next</em> command,
-then all must be of the same variable style: <em>index</em>, <em>loop</em>, <em>file</em>,
-<em>universe</em>, or <em>uloop</em>.  An exception is that <em>universe</em>- and
-<em>uloop</em>-style variables can be mixed in the same <em>next</em> command.</p>
-<p>All the variables specified with the next command are incremented by
-one value from their respective list of values.  A <em>file</em>-style
+letters, it can be used as ${myTemp}.
+</P>
+<P>If multiple variables are used as arguments to the <I>next</I> command,
+then all must be of the same variable style: <I>index</I>, <I>loop</I>, <I>file</I>,
+<I>universe</I>, or <I>uloop</I>.  An exception is that <I>universe</I>- and
+<I>uloop</I>-style variables can be mixed in the same <I>next</I> command.
+</P>
+<P>All the variables specified with the next command are incremented by
+one value from their respective list of values.  A <I>file</I>-style
 variable reads the next line from its associated file.  An
-<em>atomfile</em>-style variable reads the next set of lines (one per atom)
-from its associated file.  <em>String-</em> or <em>atom</em>- or <em>equal</em>- or
-<em>world</em>-style variables cannot be used with the the next command,
-since they only store a single value.</p>
-<p>When any of the variables in the next command has no more values, a
+<I>atomfile</I>-style variable reads the next set of lines (one per atom)
+from its associated file.  <I>String-</I> or <I>atom</I>- or <I>equal</I>- or
+<I>world</I>-style variables cannot be used with the the next command,
+since they only store a single value.
+</P>
+<P>When any of the variables in the next command has no more values, a
 flag is set that causes the input script to skip the next
-<a class="reference internal" href="jump.html"><em>jump</em></a> command encountered.  This enables a loop containing
-a next command to exit.  As explained in the <a class="reference internal" href="variable.html"><em>variable</em></a>
+<A HREF = "jump.html">jump</A> command encountered.  This enables a loop containing
+a next command to exit.  As explained in the <A HREF = "variable.html">variable</A>
 command, the variable that has exhausted its values is also deleted.
 This allows it to be used and re-defined later in the input script.
-<em>File</em>-style and <em>atomfile</em>-style variables are exhausted when the
-end-of-file is reached.</p>
-<p>When the next command is used with <em>index</em>- or <em>loop</em>-style variables,
+<I>File</I>-style and <I>atomfile</I>-style variables are exhausted when the
+end-of-file is reached.
+</P>
+<P>When the next command is used with <I>index</I>- or <I>loop</I>-style variables,
 the next value is assigned to the variable for all processors.  When
-the next command is used with <em>file</em>-style variables, the next line is
+the next command is used with <I>file</I>-style variables, the next line is
 read from its file and the string assigned to the variable.  When the
-next command is used with <em>atomfile</em>-style variables, the next set of
-per-atom values is read from its file and assigned to the variable.</p>
-<p>When the next command is used with <em>universe</em>- or <em>uloop</em>-style
-variables, all <em>universe</em>- or <em>uloop</em>-style variables must be listed
+next command is used with <I>atomfile</I>-style variables, the next set of
+per-atom values is read from its file and assigned to the variable.
+</P>
+<P>When the next command is used with <I>universe</I>- or <I>uloop</I>-style
+variables, all <I>universe</I>- or <I>uloop</I>-style variables must be listed
 in the next command.  This is because of the manner in which the
 incrementing is done, using a single lock file for all variables.  The
 next value (for each variable) is assigned to whichever processor
 partition executes the command first.  All processors in the partition
 are assigned the same value(s).  Running LAMMPS on multiple partitions
-of processors via the &#8220;-partition&#8221; command-line switch is described in
-<a class="reference internal" href="Section_start.html#start-7"><span>this section</span></a> of the manual.  <em>Universe</em>-
-and <em>uloop</em>-style variables are incremented using the files
-&#8220;tmp.lammps.variable&#8221; and &#8220;tmp.lammps.variable.lock&#8221; which you will
-see in your directory during and after such a LAMMPS run.</p>
-<p>Here is an example of running a series of simulations using the next
-command with an <em>index</em>-style variable.  If this input script is named
+of processors via the "-partition" command-line switch is described in
+<A HREF = "Section_start.html#start_7">this section</A> of the manual.  <I>Universe</I>-
+and <I>uloop</I>-style variables are incremented using the files
+"tmp.lammps.variable" and "tmp.lammps.variable.lock" which you will
+see in your directory during and after such a LAMMPS run.
+</P>
+<P>Here is an example of running a series of simulations using the next
+command with an <I>index</I>-style variable.  If this input script is named
 in.polymer, 8 simulations would be run using data files from
-directories run1 thru run8.</p>
-<div class="highlight-python"><div class="highlight"><pre>variable d index run1 run2 run3 run4 run5 run6 run7 run8
+directories run1 thru run8.
+</P>
+<PRE>variable d index run1 run2 run3 run4 run5 run6 run7 run8
 shell cd $d
 read_data data.polymer
 run 10000
 shell cd ..
 clear
 next d
-jump in.polymer
-</pre></div>
-</div>
-<p>If the variable &#8220;d&#8221; were of style <em>universe</em>, and the same in.polymer
+jump in.polymer 
+</PRE>
+<P>If the variable "d" were of style <I>universe</I>, and the same in.polymer
 input script were run on 3 partitions of processors, then the first 3
 simulations would begin, one on each set of processors.  Whichever
-partition finished first, it would assign variable &#8220;d&#8221; the 4th value
+partition finished first, it would assign variable "d" the 4th value
 and run another simulation, and so forth until all 8 simulations were
-finished.</p>
-<p>Jump and next commands can also be nested to enable multi-level loops.
-For example, this script will run 15 simulations in a double loop.</p>
-<div class="highlight-python"><div class="highlight"><pre>variable i loop 3
+finished.
+</P>
+<P>Jump and next commands can also be nested to enable multi-level loops.
+For example, this script will run 15 simulations in a double loop.
+</P>
+<PRE>variable i loop 3
   variable j loop 5
   clear
   ...
@@ -224,102 +113,36 @@ For example, this script will run 15 simulations in a double loop.</p>
   next j
   jump in.script
 next i
-jump in.script
-</pre></div>
-</div>
-<p>Here is an example of a double loop which uses the <a class="reference internal" href="if.html"><em>if</em></a> and
-<a class="reference internal" href="jump.html"><em>jump</em></a> commands to break out of the inner loop when a
-condition is met, then continues iterating thru the outer loop.</p>
-<div class="highlight-python"><div class="highlight"><pre>label            loopa
+jump in.script 
+</PRE>
+<P>Here is an example of a double loop which uses the <A HREF = "if.html">if</A> and
+<A HREF = "jump.html">jump</A> commands to break out of the inner loop when a
+condition is met, then continues iterating thru the outer loop.
+</P>
+<PRE>label	    loopa
 variable    a loop 5
-  label          loopb
+  label	    loopb
   variable  b loop 5
-  print          &quot;A,B = $a,$b&quot;
+  print	    "A,B = $a,$b"
   run       10000
-  if     $b &gt; 2 then &quot;jump in.script break&quot;
-  next           b
-  jump           in.script loopb
-label            break
-variable    b delete
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>next     a
-jump     in.script loopa
-</pre></div>
-</div>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>As described above.</p>
-</div>
-<div class="section" id="related-commands">
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-<p><a class="reference internal" href="jump.html"><em>jump</em></a>, <a class="reference internal" href="include.html"><em>include</em></a>, <a class="reference internal" href="shell.html"><em>shell</em></a>,
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+label	    break
+variable    b delete 
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+<PRE>next	    a
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-            
-  <div class="section" id="package-command">
-<span id="index-0"></span><h1>package command<a class="headerlink" href="#package-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>package style args
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>cuda</em> or <em>gpu</em> or <em>intel</em> or <em>kokkos</em> or <em>omp</em></li>
-<li>args = arguments specific to the style</li>
-</ul>
-<pre class="literal-block">
-<em>cuda</em> args = Ngpu keyword value ...
+
+
+<HR>
+
+<H3>package command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>package style args 
+</PRE>
+<UL><LI>style = <I>cuda</I> or <I>gpu</I> or <I>intel</I> or <I>kokkos</I> or <I>omp</I> 
+
+<LI>args = arguments specific to the style 
+
+<PRE>  <I>cuda</I> args = Ngpu keyword value ...
     Ngpu = # of GPUs per node
     zero or more keyword/value pairs may be appended
-    keywords = <em>newton</em> or <em>gpuID</em> or <em>timing</em> or <em>test</em> or <em>thread</em>
-      <em>newton</em> = <em>off</em> or <em>on</em>
+    keywords = <I>newton</I> or <I>gpuID</I> or <I>timing</I> or <I>test</I> or <I>thread</I>
+      <I>newton</I> = <I>off</I> or <I>on</I>
         off = set Newton pairwise and bonded flags off (default)
         on = set Newton pairwise and bonded flags on
-      <em>gpuID</em> values = gpu1 .. gpuN
+      <I>gpuID</I> values = gpu1 .. gpuN
         gpu1 .. gpuN = IDs of the Ngpu GPUs to use
-      <em>timing</em> values = none
-      <em>test</em> values = id
+      <I>timing</I> values = none
+      <I>test</I> values = id
         id = atom-ID of a test particle
-      <em>thread</em> = auto or tpa or bpa
+      <I>thread</I> = auto or tpa or bpa
         auto = test whether tpa or bpa is faster
         tpa = one thread per atom
         bpa = one block per atom
-  <em>gpu</em> args = Ngpu keyword value ...
+  <I>gpu</I> args = Ngpu keyword value ...
     Ngpu = # of GPUs per node
-    zero or more keyword/value pairs may be appended
-    keywords = <em>neigh</em> or <em>newton</em> or <em>binsize</em> or <em>split</em> or <em>gpuID</em> or <em>tpa</em> or <em>device</em>
-      <em>neigh</em> value = <em>yes</em> or <em>no</em>
+    zero or more keyword/value pairs may be appended 
+    keywords = <I>neigh</I> or <I>newton</I> or <I>binsize</I> or <I>split</I> or <I>gpuID</I> or <I>tpa</I> or <I>device</I>
+      <I>neigh</I> value = <I>yes</I> or <I>no</I>
         yes = neighbor list build on GPU (default)
         no = neighbor list build on CPU
-      <em>newton</em> = <em>off</em> or <em>on</em>
+      <I>newton</I> = <I>off</I> or <I>on</I>
         off = set Newton pairwise flag off (default and required)
         on = set Newton pairwise flag on (currently not allowed)
-      <em>binsize</em> value = size
+      <I>binsize</I> value = size
         size = bin size for neighbor list construction (distance units)
-      <em>split</em> = fraction
+      <I>split</I> = fraction
         fraction = fraction of atoms assigned to GPU (default = 1.0)
-      <em>gpuID</em> values = first last
+      <I>gpuID</I> values = first last
         first = ID of first GPU to be used on each node
         last = ID of last GPU to be used on each node
-      <em>tpa</em> value = Nthreads
+      <I>tpa</I> value = Nthreads
         Nthreads = # of GPU threads used per atom
-      <em>device</em> value = device_type
-        device_type = <em>kepler</em> or <em>fermi</em> or <em>cypress</em> or <em>generic</em>
-  <em>intel</em> args = NPhi keyword value ...
+      <I>device</I> value = device_type
+        device_type = <I>kepler</I> or <I>fermi</I> or <I>cypress</I> or <I>generic</I>
+  <I>intel</I> args = NPhi keyword value ...
     Nphi = # of coprocessors per node
-    zero or more keyword/value pairs may be appended
-    keywords = <em>omp</em> or <em>mode</em> or <em>balance</em> or <em>ghost</em> or <em>tpc</em> or <em>tptask</em> or <em>no_affinity</em>
-      <em>omp</em> value = Nthreads
+    zero or more keyword/value pairs may be appended 
+    keywords = <I>omp</I> or <I>mode</I> or <I>balance</I> or <I>ghost</I> or <I>tpc</I> or <I>tptask</I> or <I>no_affinity</I>
+      <I>omp</I> value = Nthreads
         Nthreads = number of OpenMP threads to use on CPU (default = 0)
-      <em>mode</em> value = <em>single</em> or <em>mixed</em> or <em>double</em>
+      <I>mode</I> value = <I>single</I> or <I>mixed</I> or <I>double</I>
         single = perform force calculations in single precision
         mixed = perform force calculations in mixed precision
         double = perform force calculations in double precision
-      <em>balance</em> value = split
+      <I>balance</I> value = split
         split = fraction of work to offload to coprocessor, -1 for dynamic
-      <em>ghost</em> value = <em>yes</em> or <em>no</em>
+      <I>ghost</I> value = <I>yes</I> or <I>no</I>
         yes = include ghost atoms for offload
         no = do not include ghost atoms for offload
-      <em>tpc</em> value = Ntpc
+      <I>tpc</I> value = Ntpc
         Ntpc = max number of coprocessor threads per coprocessor core (default = 4)
-      <em>tptask</em> value = Ntptask
+      <I>tptask</I> value = Ntptask
         Ntptask = max number of coprocessor threads per MPI task (default = 240)
-      <em>no_affinity</em> values = none
-  <em>kokkos</em> args = keyword value ...
+      <I>no_affinity</I> values = none
+  <I>kokkos</I> args = keyword value ...
     zero or more keyword/value pairs may be appended
-    keywords = <em>neigh</em> or <em>newton</em> or <em>binsize</em> or <em>comm</em> or <em>comm/exchange</em> or <em>comm/forward</em>
-      <em>neigh</em> value = <em>full</em> or <em>half/thread</em> or <em>half</em> or <em>n2</em> or <em>full/cluster</em>
+    keywords = <I>neigh</I> or <I>newton</I> or <I>binsize</I> or <I>comm</I> or <I>comm/exchange</I> or <I>comm/forward</I>
+      <I>neigh</I> value = <I>full</I> or <I>half/thread</I> or <I>half</I> or <I>n2</I> or <I>full/cluster</I>
         full = full neighbor list
         half/thread = half neighbor list built in thread-safe manner
         half = half neighbor list, not thread-safe, only use when 1 thread/MPI task
         n2 = non-binning neighbor list build, O(N^2) algorithm
         full/cluster = full neighbor list with clustered groups of atoms
-      <em>newton</em> = <em>off</em> or <em>on</em>
+      <I>newton</I> = <I>off</I> or <I>on</I>
         off = set Newton pairwise and bonded flags off (default)
         on = set Newton pairwise and bonded flags on
-      <em>binsize</em> value = size
+      <I>binsize</I> value = size
         size = bin size for neighbor list construction (distance units)
-      <em>comm</em> value = <em>no</em> or <em>host</em> or <em>device</em>
+      <I>comm</I> value = <I>no</I> or <I>host</I> or <I>device</I>
         use value for both comm/exchange and comm/forward
-      <em>comm/exchange</em> value = <em>no</em> or <em>host</em> or <em>device</em>
-      <em>comm/forward</em> value = <em>no</em> or <em>host</em> or <em>device</em>
+      <I>comm/exchange</I> value = <I>no</I> or <I>host</I> or <I>device</I>
+      <I>comm/forward</I> value = <I>no</I> or <I>host</I> or <I>device</I>
         no = perform communication pack/unpack in non-KOKKOS mode
         host = perform pack/unpack on host (e.g. with OpenMP threading)
         device = perform pack/unpack on device (e.g. on GPU)
-  <em>omp</em> args = Nthreads keyword value ...
+  <I>omp</I> args = Nthreads keyword value ...
     Nthread = # of OpenMP threads to associate with each MPI process
-    zero or more keyword/value pairs may be appended
-    keywords = <em>neigh</em>
-      <em>neigh</em> value = <em>yes</em> or <em>no</em>
+    zero or more keyword/value pairs may be appended 
+    keywords = <I>neigh</I>
+      <I>neigh</I> value = <I>yes</I> or <I>no</I>
         yes = threaded neighbor list build (default)
-        no = non-threaded neighbor list build
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>package gpu 1
+        no = non-threaded neighbor list build 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>package gpu 1
 package gpu 1 split 0.75
 package gpu 2 split -1.0
 package cuda 2 gpuID 0 2
@@ -234,320 +118,367 @@ package kokkos neigh half/thread comm device
 package omp 0 neigh no
 package omp 4
 package intel 1
-package intel 2 omp 4 mode mixed balance 0.5
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command invokes package-specific settings for the various
+package intel 2 omp 4 mode mixed balance 0.5 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This command invokes package-specific settings for the various
 accelerator packages available in LAMMPS.  Currently the following
 packages use settings from this command: USER-CUDA, GPU, USER-INTEL,
-KOKKOS, and USER-OMP.</p>
-<p>If this command is specified in an input script, it must be near the
+KOKKOS, and USER-OMP.
+</P>
+<P>If this command is specified in an input script, it must be near the
 top of the script, before the simulation box has been defined.  This
 is because it specifies settings that the accelerator packages use in
-their intialization, before a simultion is defined.</p>
-<p>This command can also be specified from the command-line when
-launching LAMMPS, using the &#8220;-pk&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.  The syntax is exactly the same as
-when used in an input script.</p>
-<p>Note that all of the accelerator packages require the package command
+their intialization, before a simultion is defined.
+</P>
+<P>This command can also be specified from the command-line when
+launching LAMMPS, using the "-pk" <A HREF = "Section_start.html#start_7">command-line
+switch</A>.  The syntax is exactly the same as
+when used in an input script.
+</P>
+<P>Note that all of the accelerator packages require the package command
 to be specified (except the OPT package), if the package is to be used
 in a simulation (LAMMPS can be built with an accelerator package
 without using it in a particular simulation).  However, in all cases,
 a default version of the command is typically invoked by other
-accelerator settings.</p>
-<p>The USER-CUDA and KOKKOS packages require a &#8220;-c on&#8221; or &#8220;-k on&#8221;
-<a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> respectively, which
-invokes a &#8220;package cuda&#8221; or &#8220;package kokkos&#8221; command with default
-settings.</p>
-<p>For the GPU, USER-INTEL, and USER-OMP packages, if a &#8220;-sf gpu&#8221; or &#8220;-sf
-intel&#8221; or &#8220;-sf omp&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>
+accelerator settings.
+</P>
+<P>The USER-CUDA and KOKKOS packages require a "-c on" or "-k on"
+<A HREF = "Section_start.html#start_7">command-line switch</A> respectively, which
+invokes a "package cuda" or "package kokkos" command with default
+settings.
+</P>
+<P>For the GPU, USER-INTEL, and USER-OMP packages, if a "-sf gpu" or "-sf
+intel" or "-sf omp" <A HREF = "Section_start.html#start_7">command-line switch</A>
 is used to auto-append accelerator suffixes to various styles in the
-input script, then those switches also invoke a &#8220;package gpu&#8221;,
-&#8220;package intel&#8221;, or &#8220;package omp&#8221; command with default settings.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">A package command for a particular style can be
-invoked multiple times when a simulation is setup, e.g. by the &#8220;-c
-on&#8221;, &#8220;-k on&#8221;, &#8220;-sf&#8221;, and &#8220;-pk&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switches</span></a>, and by using this command in an
+input script, then those switches also invoke a "package gpu",
+"package intel", or "package omp" command with default settings.
+</P>
+<P>IMPORTANT NOTE: A package command for a particular style can be
+invoked multiple times when a simulation is setup, e.g. by the "-c
+on", "-k on", "-sf", and "-pk" <A HREF = "Section_start.html#start_7">command-line
+switches</A>, and by using this command in an
 input script.  Each time it is used all of the style options are set,
 either to default values or to specified settings.  I.e. settings from
-previous invocations do not persist across multiple invocations.</p>
-</div>
-<p>See the <a class="reference internal" href="Section_accelerate.html"><em>Section Accelerate</em></a> section of the
+previous invocations do not persist across multiple invocations.
+</P>
+<P>See the <A HREF = "Section_accelerate.html">Section Accelerate</A> section of the
 manual for more details about using the various accelerator packages
-for speeding up LAMMPS simulations.</p>
-<hr class="docutils" />
-<p>The <em>cuda</em> style invokes settings associated with the use of the
-USER-CUDA package.</p>
-<p>The <em>Ngpus</em> argument sets the number of GPUs per node.  There must be
-exactly one MPI task per GPU, as set by the mpirun or mpiexec command.</p>
-<p>Optional keyword/value pairs can also be specified.  Each has a
-default value as listed below.</p>
-<p>The <em>newton</em> keyword sets the Newton flags for pairwise and bonded
-interactions to <em>off</em> or <em>on</em>, the same as the <a class="reference internal" href="newton.html"><em>newton</em></a>
-command allows.  The default is <em>off</em> because this will almost always
+for speeding up LAMMPS simulations.
+</P>
+<HR>
+
+<P>The <I>cuda</I> style invokes settings associated with the use of the
+USER-CUDA package.
+</P>
+<P>The <I>Ngpus</I> argument sets the number of GPUs per node.  There must be
+exactly one MPI task per GPU, as set by the mpirun or mpiexec command.
+</P>
+<P>Optional keyword/value pairs can also be specified.  Each has a
+default value as listed below.
+</P>
+<P>The <I>newton</I> keyword sets the Newton flags for pairwise and bonded
+interactions to <I>off</I> or <I>on</I>, the same as the <A HREF = "newton.html">newton</A>
+command allows.  The default is <I>off</I> because this will almost always
 give better performance for the USER-CUDA package.  This means
-more computation is done, but less communication.</p>
-<p>The <em>gpuID</em> keyword allows selection of which GPUs on each node will
+more computation is done, but less communication.
+</P>
+<P>The <I>gpuID</I> keyword allows selection of which GPUs on each node will
 be used for a simulation.  GPU IDs range from 0 to N-1 where N is the
 physical number of GPUs/node.  An ID is specified for each of the
 Ngpus being used.  For example if you have three GPUs on a machine,
 one of which is used for the X-Server (the GPU with the ID 1) while
 the others (with IDs 0 and 2) are used for computations you would
-specify:</p>
-<div class="highlight-python"><div class="highlight"><pre>package cuda 2 gpuID 0 2
-</pre></div>
-</div>
-<p>The purpose of the <em>gpuID</em> keyword is to allow two (or more)
+specify:
+</P>
+<PRE>package cuda 2 gpuID 0 2 
+</PRE>
+<P>The purpose of the <I>gpuID</I> keyword is to allow two (or more)
 simulations to be run on one workstation.  In that case one could set
 the first simulation to use GPU 0 and the second to use GPU 1. This is
-not necessary however, if the GPUs are in what is called <em>compute
-exclusive</em> mode.  Using that setting, every process will get its own
-GPU automatically.  This <em>compute exclusive</em> mode can be set as root
-using the <em>nvidia-smi</em> tool which is part of the CUDA installation.</p>
-<p>Also note that if the <em>gpuID</em> keyword is not used, the USER-CUDA
+not necessary however, if the GPUs are in what is called <I>compute
+exclusive</I> mode.  Using that setting, every process will get its own
+GPU automatically.  This <I>compute exclusive</I> mode can be set as root
+using the <I>nvidia-smi</I> tool which is part of the CUDA installation.
+</P>
+<P>Also note that if the <I>gpuID</I> keyword is not used, the USER-CUDA
 package sorts existing GPUs on each node according to their number of
 multiprocessors.  This way, compute GPUs will be priorized over
-X-Server GPUs.</p>
-<p>If the <em>timing</em> keyword is specified, detailed timing information for
-various subroutines will be output.</p>
-<p>If the <em>test</em> keyword is specified, information for the specified atom
+X-Server GPUs.
+</P>
+<P>If the <I>timing</I> keyword is specified, detailed timing information for
+various subroutines will be output.
+</P>
+<P>If the <I>test</I> keyword is specified, information for the specified atom
 with atom-ID will be output at several points during each timestep.
 This is mainly usefull for debugging purposes.  Note that the
-simulation slow down dramatically if this option is used.</p>
-<p>The <em>thread</em> keyword can be used to specify how GPU threads are
+simulation slow down dramatically if this option is used.
+</P>
+<P>The <I>thread</I> keyword can be used to specify how GPU threads are
 assigned work during pair style force evaluation.  If the value =
-<em>tpa</em>, one thread per atom is used.  If the value = <em>bpa</em>, one block
-per atom is used.  If the value = <em>auto</em>, a short test is performed at
-the beginning of each run to determing where <em>tpa</em> or <em>bpa</em> mode is
-faster.  The result of this test is output.  Since <em>auto</em> is the
-default value, it is usually not necessary to use this keyword.</p>
-<hr class="docutils" />
-<p>The <em>gpu</em> style invokes settings associated with the use of the GPU
-package.</p>
-<p>The <em>Ngpu</em> argument sets the number of GPUs per node.  There must be
+<I>tpa</I>, one thread per atom is used.  If the value = <I>bpa</I>, one block
+per atom is used.  If the value = <I>auto</I>, a short test is performed at
+the beginning of each run to determing where <I>tpa</I> or <I>bpa</I> mode is
+faster.  The result of this test is output.  Since <I>auto</I> is the
+default value, it is usually not necessary to use this keyword.
+</P>
+<HR>
+
+<P>The <I>gpu</I> style invokes settings associated with the use of the GPU
+package.
+</P>
+<P>The <I>Ngpu</I> argument sets the number of GPUs per node.  There must be
 at least as many MPI tasks per node as GPUs, as set by the mpirun or
-mpiexec command.  If there are more MPI tasks (per node)
-than GPUs, multiple MPI tasks will share each GPU.</p>
-<p>Optional keyword/value pairs can also be specified.  Each has a
-default value as listed below.</p>
-<p>The <em>neigh</em> keyword specifies where neighbor lists for pair style
-computation will be built.  If <em>neigh</em> is <em>yes</em>, which is the default,
-neighbor list building is performed on the GPU.  If <em>neigh</em> is <em>no</em>,
+mpiexec command.  If there are more MPI tasks (per node) 
+than GPUs, multiple MPI tasks will share each GPU.
+</P>
+<P>Optional keyword/value pairs can also be specified.  Each has a
+default value as listed below.
+</P>
+<P>The <I>neigh</I> keyword specifies where neighbor lists for pair style
+computation will be built.  If <I>neigh</I> is <I>yes</I>, which is the default,
+neighbor list building is performed on the GPU.  If <I>neigh</I> is <I>no</I>,
 neighbor list building is performed on the CPU.  GPU neighbor list
 building currently cannot be used with a triclinic box.  GPU neighbor
 list calculation currently cannot be used with
-<a class="reference internal" href="pair_hybrid.html"><em>hybrid</em></a> pair styles.  GPU neighbor lists are not
+<A HREF = "pair_hybrid.html">hybrid</A> pair styles.  GPU neighbor lists are not
 compatible with comannds that are not GPU-enabled.  When a non-GPU
 enabled command requires a neighbor list, it will also be built on the
 CPU.  In these cases, it will typically be more efficient to only use
-CPU neighbor list builds.</p>
-<p>The <em>newton</em> keyword sets the Newton flags for pairwise (not bonded)
-interactions to <em>off</em> or <em>on</em>, the same as the <a class="reference internal" href="newton.html"><em>newton</em></a>
-command allows.  Currently, only an <em>off</em> value is allowed, since all
+CPU neighbor list builds.
+</P>
+<P>The <I>newton</I> keyword sets the Newton flags for pairwise (not bonded)
+interactions to <I>off</I> or <I>on</I>, the same as the <A HREF = "newton.html">newton</A>
+command allows.  Currently, only an <I>off</I> value is allowed, since all
 the GPU package pair styles require this setting.  This means more
 computation is done, but less communication.  In the future a value of
-<em>on</em> may be allowed, so the <em>newton</em> keyword is included as an option
+<I>on</I> may be allowed, so the <I>newton</I> keyword is included as an option
 for compatibility with the package command for other accelerator
 styles.  Note that the newton setting for bonded interactions is not
-affected by this keyword.</p>
-<p>The <em>binsize</em> keyword sets the size of bins used to bin atoms in
-neighbor list builds performed on the GPU, if <em>neigh</em> = <em>yes</em> is set.
-If <em>binsize</em> is set to 0.0 (the default), then bins = the size of the
+affected by this keyword.
+</P>
+<P>The <I>binsize</I> keyword sets the size of bins used to bin atoms in
+neighbor list builds performed on the GPU, if <I>neigh</I> = <I>yes</I> is set.
+If <I>binsize</I> is set to 0.0 (the default), then bins = the size of the
 pairwise cutoff + neighbor skin distance.  This is 2x larger than the
 LAMMPS default used for neighbor list building on the CPU.  This will
 be close to optimal for the GPU, so you do not normally need to use
 this keyword.  Note that if you use a longer-than-usual pairwise
 cutoff, e.g. to allow for a smaller fraction of KSpace work with a
-<a class="reference internal" href="kspace_style.html"><em>long-range Coulombic solver</em></a> because the GPU is
+<A HREF = "kspace_style.html">long-range Coulombic solver</A> because the GPU is
 faster at performing pairwise interactions, then it may be optimal to
-make the <em>binsize</em> smaller than the default.  For example, with a
-cutoff of 20*sigma in LJ <a class="reference internal" href="units.html"><em>units</em></a> and a neighbor skin
-distance of sigma, a <em>binsize</em> = 5.25*sigma can be more efficient than
-the default.</p>
-<p>The <em>split</em> keyword can be used for load balancing force calculations
-between CPU and GPU cores in GPU-enabled pair styles. If 0 &lt; <em>split</em> &lt;
+make the <I>binsize</I> smaller than the default.  For example, with a
+cutoff of 20*sigma in LJ <A HREF = "units.html">units</A> and a neighbor skin
+distance of sigma, a <I>binsize</I> = 5.25*sigma can be more efficient than
+the default.
+</P>
+<P>The <I>split</I> keyword can be used for load balancing force calculations
+between CPU and GPU cores in GPU-enabled pair styles. If 0 < <I>split</I> <
 1.0, a fixed fraction of particles is offloaded to the GPU while force
 calculation for the other particles occurs simulataneously on the CPU.
-If <em>split</em> &lt; 0.0, the optimal fraction (based on CPU and GPU timings)
+If <I>split</I> < 0.0, the optimal fraction (based on CPU and GPU timings)
 is calculated every 25 timesteps, i.e. dynamic load-balancing across
-the CPU and GPU is performed.  If <em>split</em> = 1.0, all force
+the CPU and GPU is performed.  If <I>split</I> = 1.0, all force
 calculations for GPU accelerated pair styles are performed on the GPU.
-In this case, other <a class="reference internal" href="pair_hybrid.html"><em>hybrid</em></a> pair interactions,
-<a class="reference internal" href="bond_style.html"><em>bond</em></a>, <a class="reference internal" href="angle_style.html"><em>angle</em></a>,
-<a class="reference internal" href="dihedral_style.html"><em>dihedral</em></a>, <a class="reference internal" href="improper_style.html"><em>improper</em></a>, and
-<a class="reference internal" href="kspace_style.html"><em>long-range</em></a> calculations can be performed on the
+In this case, other <A HREF = "pair_hybrid.html">hybrid</A> pair interactions,
+<A HREF = "bond_style.html">bond</A>, <A HREF = "angle_style.html">angle</A>,
+<A HREF = "dihedral_style.html">dihedral</A>, <A HREF = "improper_style.html">improper</A>, and
+<A HREF = "kspace_style.html">long-range</A> calculations can be performed on the
 CPU while the GPU is performing force calculations for the GPU-enabled
 pair style.  If all CPU force computations complete before the GPU
 completes, LAMMPS will block until the GPU has finished before
-continuing the timestep.</p>
-<p>As an example, if you have two GPUs per node and 8 CPU cores per node,
+continuing the timestep.
+</P>
+<P>As an example, if you have two GPUs per node and 8 CPU cores per node,
 and would like to run on 4 nodes (32 cores) with dynamic balancing of
-force calculation across CPU and GPU cores, you could specify</p>
-<div class="highlight-python"><div class="highlight"><pre>mpirun -np 32 -sf gpu -in in.script    # launch command
-package gpu 2 split -1                 # input script command
-</pre></div>
-</div>
-<p>In this case, all CPU cores and GPU devices on the nodes would be
+force calculation across CPU and GPU cores, you could specify
+</P>
+<PRE>mpirun -np 32 -sf gpu -in in.script    # launch command
+package gpu 2 split -1                 # input script command 
+</PRE>
+<P>In this case, all CPU cores and GPU devices on the nodes would be
 utilized.  Each GPU device would be shared by 4 CPU cores. The CPU
 cores would perform force calculations for some fraction of the
 particles at the same time the GPUs performed force calculation for
-the other particles.</p>
-<p>The <em>gpuID</em> keyword allows selection of which GPUs on each node will
-be used for a simulation.  The <em>first</em> and <em>last</em> values specify the
+the other particles.  
+</P>
+<P>The <I>gpuID</I> keyword allows selection of which GPUs on each node will
+be used for a simulation.  The <I>first</I> and <I>last</I> values specify the
 GPU IDs to use (from 0 to Ngpu-1).  By default, first = 0 and last =
 Ngpu-1, so that all GPUs are used, assuming Ngpu is set to the number
 of physical GPUs.  If you only wish to use a subset, set Ngpu to a
-smaller number and first/last to a sub-range of the available GPUs.</p>
-<p>The <em>tpa</em> keyword sets the number of GPU thread per atom used to
+smaller number and first/last to a sub-range of the available GPUs.
+</P>
+<P>The <I>tpa</I> keyword sets the number of GPU thread per atom used to
 perform force calculations.  With a default value of 1, the number of
 threads will be chosen based on the pair style, however, the value can
 be set explicitly with this keyword to fine-tune performance.  For
 large cutoffs or with a small number of particles per GPU, increasing
 the value can improve performance. The number of threads per atom must
-be a power of 2 and currently cannot be greater than 32.</p>
-<p>The <em>device</em> keyword can be used to tune parameters optimized for a
-specific accelerator, when using OpenCL.  For CUDA, the <em>device</em>
+be a power of 2 and currently cannot be greater than 32.
+</P>
+<P>The <I>device</I> keyword can be used to tune parameters optimized for a
+specific accelerator, when using OpenCL.  For CUDA, the <I>device</I>
 keyword is ignored.  Currently, the device type is limited to NVIDIA
 Kepler, NVIDIA Fermi, AMD Cypress, or a generic device.  More devices
 may be added later.  The default device type can be specified when
 building LAMMPS with the GPU library, via settings in the
-lib/gpu/Makefile that is used.</p>
-<hr class="docutils" />
-<p>The <em>intel</em> style invokes settings associated with the use of the
-USER-INTEL package.  All of its settings, except the <em>omp</em> and <em>mode</em>
+lib/gpu/Makefile that is used.
+</P>
+<HR>
+
+<P>The <I>intel</I> style invokes settings associated with the use of the
+USER-INTEL package.  All of its settings, except the <I>omp</I> and <I>mode</I>
 keywords, are ignored if LAMMPS was not built with Xeon Phi
-coprocessor support.  All of its settings, including the <em>omp</em> and
-<em>mode</em> keyword are applicable if LAMMPS was built with coprocessor
-support.</p>
-<p>The <em>Nphi</em> argument sets the number of coprocessors per node.
+coprocessor support.  All of its settings, including the <I>omp</I> and
+<I>mode</I> keyword are applicable if LAMMPS was built with coprocessor
+support.
+</P>
+<P>The <I>Nphi</I> argument sets the number of coprocessors per node.
 This can be set to any value, including 0, if LAMMPS was not
-built with coprocessor support.</p>
-<p>Optional keyword/value pairs can also be specified.  Each has a
-default value as listed below.</p>
-<p>The <em>omp</em> keyword determines the number of OpenMP threads allocated
+built with coprocessor support.
+</P>
+<P>Optional keyword/value pairs can also be specified.  Each has a
+default value as listed below.
+</P>
+<P>The <I>omp</I> keyword determines the number of OpenMP threads allocated
 for each MPI task when any portion of the interactions computed by a
 USER-INTEL pair style are run on the CPU.  This can be the case even
-if LAMMPS was built with coprocessor support; see the <em>balance</em>
+if LAMMPS was built with coprocessor support; see the <I>balance</I>
 keyword discussion below.  If you are running with less MPI tasks/node
 than there are CPUs, it can be advantageous to use OpenMP threading on
-the CPUs.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The <em>omp</em> keyword has nothing to do with coprocessor
-threads on the Xeon Phi; see the <em>tpc</em> and <em>tptask</em> keywords below for
-a discussion of coprocessor threads.</p>
-</div>
-<p>The <em>Nthread</em> value for the <em>omp</em> keyword sets the number of OpenMP
-threads allocated for each MPI task.  Setting <em>Nthread</em> = 0 (the
+the CPUs.
+</P>
+<P>IMPORTANT NOTE: The <I>omp</I> keyword has nothing to do with coprocessor
+threads on the Xeon Phi; see the <I>tpc</I> and <I>tptask</I> keywords below for
+a discussion of coprocessor threads.
+</P>
+<P>The <I>Nthread</I> value for the <I>omp</I> keyword sets the number of OpenMP
+threads allocated for each MPI task.  Setting <I>Nthread</I> = 0 (the
 default) instructs LAMMPS to use whatever value is the default for the
 given OpenMP environment. This is usually determined via the
-<em>OMP_NUM_THREADS</em> environment variable or the compiler runtime, which
-is usually a value of 1.</p>
-<p>For more details, including examples of how to set the OMP_NUM_THREADS
-environment variable, see the discussion of the <em>Nthreads</em> setting on
-this doc page for the &#8220;package omp&#8221; command.  Nthreads is a required
+<I>OMP_NUM_THREADS</I> environment variable or the compiler runtime, which
+is usually a value of 1.
+</P>
+<P>For more details, including examples of how to set the OMP_NUM_THREADS
+environment variable, see the discussion of the <I>Nthreads</I> setting on
+this doc page for the "package omp" command.  Nthreads is a required
 argument for the USER-OMP package.  Its meaning is exactly the same
-for the USER-INTEL pacakge.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you build LAMMPS with both the USER-INTEL and
+for the USER-INTEL pacakge.
+</P>
+<P>IMPORTANT NOTE: If you build LAMMPS with both the USER-INTEL and
 USER-OMP packages, be aware that both packages allow setting of the
-<em>Nthreads</em> value via their package commands, but there is only a
-single global <em>Nthreads</em> value used by OpenMP.  Thus if both package
+<I>Nthreads</I> value via their package commands, but there is only a
+single global <I>Nthreads</I> value used by OpenMP.  Thus if both package
 commands are invoked, you should insure the two values are consistent.
 If they are not, the last one invoked will take precedence, for both
-packages.  Also note that if the &#8220;-sf intel&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> is used, it invokes a &#8220;package
-intel&#8221; command, followed by a &#8220;package omp&#8221; command, both with a
-setting of <em>Nthreads</em> = 0.</p>
-</div>
-<p>The <em>mode</em> keyword determines the precision mode to use for
+packages.  Also note that if the "-sf intel" <A HREF = <A HREF = "Section_start.html#start_7">command-line"></A>
+switch</A> is used, it invokes a "package
+intel" command, followed by a "package omp" command, both with a
+setting of <I>Nthreads</I> = 0.
+</P>
+<P>The <I>mode</I> keyword determines the precision mode to use for
 computing pair style forces, either on the CPU or on the coprocessor,
-when using a USER-INTEL supported <a class="reference internal" href="pair_style.html"><em>pair style</em></a>.  It
-can take a value of <em>single</em>, <em>mixed</em> which is the default, or
-<em>double</em>.  <em>Single</em> means single precision is used for the entire
-force calculation.  <em>Mixed</em> means forces between a pair of atoms are
+when using a USER-INTEL supported <A HREF = "pair_style.html">pair style</A>.  It
+can take a value of <I>single</I>, <I>mixed</I> which is the default, or
+<I>double</I>.  <I>Single</I> means single precision is used for the entire
+force calculation.  <I>Mixed</I> means forces between a pair of atoms are
 computed in single precision, but accumulated and stored in double
 precision, including storage of forces, torques, energies, and virial
-quantities.  <em>Double</em> means double precision is used for the entire
-force calculation.</p>
-<p>The <em>balance</em> keyword sets the fraction of <a class="reference internal" href="pair_style.html"><em>pair style</em></a> work offloaded to the coprocessor for split
+quantities.  <I>Double</I> means double precision is used for the entire
+force calculation.
+</P>
+<P>The <I>balance</I> keyword sets the fraction of <A HREF = "pair_style.html">pair
+style</A> work offloaded to the coprocessor for split
 values between 0.0 and 1.0 inclusive.  While this fraction of work is
 running on the coprocessor, other calculations will run on the host,
 including neighbor and pair calculations that are not offloaded, as
 well as angle, bond, dihedral, kspace, and some MPI communications.
-If <em>split</em> is set to -1, the fraction of work is dynamically adjusted
+If <I>split</I> is set to -1, the fraction of work is dynamically adjusted
 automatically throughout the run.  This typically give performance
-within 5 to 10 percent of the optimal fixed fraction.</p>
-<p>The <em>ghost</em> keyword determines whether or not ghost atoms, i.e. atoms
+within 5 to 10 percent of the optimal fixed fraction.
+</P>
+<P>The <I>ghost</I> keyword determines whether or not ghost atoms, i.e. atoms
 at the boundaries of proessor sub-domains, are offloaded for neighbor
-and force calculations.  When the value = &#8220;no&#8221;, ghost atoms are not
+and force calculations.  When the value = "no", ghost atoms are not
 offloaded.  This option can reduce the amount of data transfer with
 the coprocessor and can also overlap MPI communication of forces with
-computation on the coprocessor when the <a class="reference internal" href="newton.html"><em>newton pair</em></a>
-setting is &#8220;on&#8221;.  When the value = &#8220;yes&#8221;, ghost atoms are offloaded.
+computation on the coprocessor when the <A HREF = "newton.html">newton pair</A>
+setting is "on".  When the value = "yes", ghost atoms are offloaded.
 In some cases this can provide better performance, especially if the
-<em>balance</em> fraction is high.</p>
-<p>The <em>tpc</em> keyword sets the max # of coprocessor threads <em>Ntpc</em> that
+<I>balance</I> fraction is high.
+</P>
+<P>The <I>tpc</I> keyword sets the max # of coprocessor threads <I>Ntpc</I> that
 will run on each core of the coprocessor.  The default value = 4,
 which is the number of hardware threads per core supported by the
-current generation Xeon Phi chips.</p>
-<p>The <em>tptask</em> keyword sets the max # of coprocessor threads (Ntptask*
+current generation Xeon Phi chips.  
+</P>
+<P>The <I>tptask</I> keyword sets the max # of coprocessor threads (Ntptask</I>
 assigned to each MPI task.  The default value = 240, which is the
 total # of threads an entire current generation Xeon Phi chip can run
 (240 = 60 cores * 4 threads/core).  This means each MPI task assigned
 to the Phi will enough threads for the chip to run the max allowed,
 even if only 1 MPI task is assigned.  If 8 MPI tasks are assigned to
 the Phi, each will run with 30 threads.  If you wish to limit the
-number of threads per MPI task, set <em>tptask</em> to a smaller value.
-E.g. for <em>tptask</em> = 16, if 8 MPI tasks are assigned, each will run
-with 16 threads, for a total of 128.</p>
-<p>Note that the default settings for <em>tpc</em> and <em>tptask</em> are fine for
-most problems, regardless of how many MPI tasks you assign to a Phi.</p>
-<p>The <em>no_affinity</em> keyword will turn off automatic setting of core
+number of threads per MPI task, set <I>tptask</I> to a smaller value.
+E.g. for <I>tptask</I> = 16, if 8 MPI tasks are assigned, each will run
+with 16 threads, for a total of 128.
+</P>
+<P>Note that the default settings for <I>tpc</I> and <I>tptask</I> are fine for
+most problems, regardless of how many MPI tasks you assign to a Phi.
+</P>
+<P>The <I>no_affinity</I> keyword will turn off automatic setting of core
 affinity for MPI tasks and OpenMP threads on the host when using
-offload to a coprocessor. Affinity settings are used when possible
-to prevent MPI tasks and OpenMP threads from being on separate NUMA
-domains and to prevent offload threads from interfering with other
-processes/threads used for LAMMPS.</p>
-<hr class="docutils" />
-<p>The <em>kokkos</em> style invokes settings associated with the use of the
-KOKKOS package.</p>
-<p>All of the settings are optional keyword/value pairs.  Each has a
-default value as listed below.</p>
-<p>The <em>neigh</em> keyword determines how neighbor lists are built.  A value
-of <em>half</em> uses half-neighbor lists, the same as used by most pair
-styles in LAMMPS.  A value of <em>half/thread</em> uses a thread-safe variant
-of the half-neighbor list.  It should be used instead of <em>half</em> when
+offload to a coprocessor. Affinity settings are used when possible 
+to prevent MPI tasks and OpenMP threads from being on separate NUMA 
+domains and to prevent offload threads from interfering with other 
+processes/threads used for LAMMPS.
+</P>
+<HR>
+
+<P>The <I>kokkos</I> style invokes settings associated with the use of the
+KOKKOS package.
+</P>
+<P>All of the settings are optional keyword/value pairs.  Each has a
+default value as listed below.
+</P>
+<P>The <I>neigh</I> keyword determines how neighbor lists are built.  A value
+of <I>half</I> uses half-neighbor lists, the same as used by most pair
+styles in LAMMPS.  A value of <I>half/thread</I> uses a thread-safe variant
+of the half-neighbor list.  It should be used instead of <I>half</I> when
 running with more than 1 threads per MPI task on a CPU.  A value of
-<em>n2</em> uses an O(N^2) algorithm to build the neighbor list without
+<I>n2</I> uses an O(N^2) algorithm to build the neighbor list without
 binning, where N = # of atoms on a processor.  It is typically slower
-than the other methods, which use binning.</p>
-<p>A value of <em>full</em> uses a full neighbor lists and is the default.  This
-performs twice as much computation as the <em>half</em> option, however that
-is often a win because it is thread-safe and doesn&#8217;t require atomic
-operations in the calculation of pair forces.  For that reason, <em>full</em>
+than the other methods, which use binning.
+</P>
+<P>A value of <I>full</I> uses a full neighbor lists and is the default.  This
+performs twice as much computation as the <I>half</I> option, however that
+is often a win because it is thread-safe and doesn't require atomic
+operations in the calculation of pair forces.  For that reason, <I>full</I>
 is the default setting.  However, when running in MPI-only mode with 1
-thread per MPI task, <em>half</em> neighbor lists will typically be faster,
-just as it is for non-accelerated pair styles.</p>
-<p>A value of <em>full/cluster</em> is an experimental neighbor style, where
+thread per MPI task, <I>half</I> neighbor lists will typically be faster,
+just as it is for non-accelerated pair styles.
+</P>
+<P>A value of <I>full/cluster</I> is an experimental neighbor style, where
 particles interact with all particles within a small cluster, if at
 least one of the clusters particles is within the neighbor cutoff
 range.  This potentially allows for better vectorization on
 architectures such as the Intel Phi.  If also reduces the size of the
 neighbor list by roughly a factor of the cluster size, thus reducing
-the total memory footprint considerably.</p>
-<p>The <em>newton</em> keyword sets the Newton flags for pairwise and bonded
-interactions to <em>off</em> or <em>on</em>, the same as the <a class="reference internal" href="newton.html"><em>newton</em></a>
-command allows.  The default is <em>off</em> because this will almost always
+the total memory footprint considerably.
+</P>
+<P>The <I>newton</I> keyword sets the Newton flags for pairwise and bonded
+interactions to <I>off</I> or <I>on</I>, the same as the <A HREF = "newton.html">newton</A>
+command allows.  The default is <I>off</I> because this will almost always
 give better performance for the KOKKOS package.  This means more
 computation is done, but less communication.  However, when running in
-MPI-only mode with 1 thread per MPI task, a value of <em>on</em> will
-typically be faster, just as it is for non-accelerated pair styles.</p>
-<p>The <em>binsize</em> keyword sets the size of bins used to bin atoms in
-neighbor list builds.  The same value can be set by the <a class="reference internal" href="neigh_modify.html"><em>neigh_modify binsize</em></a> command.  Making it an option in the
+MPI-only mode with 1 thread per MPI task, a value of <I>on</I> will
+typically be faster, just as it is for non-accelerated pair styles.
+</P>
+<P>The <I>binsize</I> keyword sets the size of bins used to bin atoms in
+neighbor list builds.  The same value can be set by the <A HREF = "neigh_modify.html">neigh_modify
+binsize</A> command.  Making it an option in the
 package kokkos command allows it to be set from the command line.  The
 default value is 0.0, which means the LAMMPS default will be used,
 which is bins = 1/2 the size of the pairwise cutoff + neighbor skin
@@ -555,209 +486,181 @@ distance.  This is fine when neighbor lists are built on the CPU.  For
 GPU builds, a 2x larger binsize equal to the pairwise cutoff +
 neighbor skin, is often faster, which can be set by this keyword.
 Note that if you use a longer-than-usual pairwise cutoff, e.g. to
-allow for a smaller fraction of KSpace work with a <a class="reference internal" href="kspace_style.html"><em>long-range Coulombic solver</em></a> because the GPU is faster at
+allow for a smaller fraction of KSpace work with a <A HREF = "kspace_style.html">long-range
+Coulombic solver</A> because the GPU is faster at
 performing pairwise interactions, then this rule of thumb may give too
-large a binsize.</p>
-<p>The <em>comm</em> and <em>comm/exchange</em> and <em>comm/forward</em> keywords determine
+large a binsize.
+</P>
+<P>The <I>comm</I> and <I>comm/exchange</I> and <I>comm/forward</I> keywords determine
 whether the host or device performs the packing and unpacking of data
-when communicating per-atom data between processors.  &#8220;Exchange&#8221;
+when communicating per-atom data between processors.  "Exchange"
 communication happens only on timesteps that neighbor lists are
 rebuilt.  The data is only for atoms that migrate to new processors.
-&#8220;Forward&#8221; communication happens every timestep.  The data is for atom
+"Forward" communication happens every timestep.  The data is for atom
 coordinates and any other atom properties that needs to be updated for
-ghost atoms owned by each processor.</p>
-<p>The <em>comm</em> keyword is simply a short-cut to set the same value
-for both the <em>comm/exchange</em> and <em>comm/forward</em> keywords.</p>
-<p>The value options for all 3 keywords are <em>no</em> or <em>host</em> or <em>device</em>.
-A value of <em>no</em> means to use the standard non-KOKKOS method of
-packing/unpacking data for the communication.  A value of <em>host</em> means
+ghost atoms owned by each processor.
+</P>
+<P>The <I>comm</I> keyword is simply a short-cut to set the same value
+for both the <I>comm/exchange</I> and <I>comm/forward</I> keywords.
+</P>
+<P>The value options for all 3 keywords are <I>no</I> or <I>host</I> or <I>device</I>.
+A value of <I>no</I> means to use the standard non-KOKKOS method of
+packing/unpacking data for the communication.  A value of <I>host</I> means
 to use the host, typically a multi-core CPU, and perform the
-packing/unpacking in parallel with threads.  A value of <em>device</em> means
+packing/unpacking in parallel with threads.  A value of <I>device</I> means
 to use the device, typically a GPU, to perform the packing/unpacking
-operation.</p>
-<p>The optimal choice for these keywords depends on the input script and
-the hardware used.  The <em>no</em> value is useful for verifying that the
-Kokkos-based <em>host</em> and <em>device</em> values are working correctly.  It may
+operation.
+</P>
+<P>The optimal choice for these keywords depends on the input script and
+the hardware used.  The <I>no</I> value is useful for verifying that the
+Kokkos-based <I>host</I> and <I>device</I> values are working correctly.  It may
 also be the fastest choice when using Kokkos styles in MPI-only mode
-(i.e. with a thread count of 1).</p>
-<p>When running on CPUs or Xeon Phi, the <em>host</em> and <em>device</em> values work
-identically.  When using GPUs, the <em>device</em> value will typically be
+(i.e. with a thread count of 1).
+</P>
+<P>When running on CPUs or Xeon Phi, the <I>host</I> and <I>device</I> values work
+identically.  When using GPUs, the <I>device</I> value will typically be
 optimal if all of your styles used in your input script are supported
 by the KOKKOS package.  In this case data can stay on the GPU for many
 timesteps without being moved between the host and GPU, if you use the
-<em>device</em> value.  This requires that your MPI is able to access GPU
+<I>device</I> value.  This requires that your MPI is able to access GPU
 memory directly.  Currently that is true for OpenMPI 1.8 (or later
 versions), Mvapich2 1.9 (or later), and CrayMPI.  If your script uses
 styles (e.g. fixes) which are not yet supported by the KOKKOS package,
 then data has to be move between the host and device anyway, so it is
 typically faster to let the host handle communication, by using the
-<em>host</em> value.  Using <em>host</em> instead of <em>no</em> will enable use of
-multiple threads to pack/unpack communicated data.</p>
-<hr class="docutils" />
-<p>The <em>omp</em> style invokes settings associated with the use of the
-USER-OMP package.</p>
-<p>The <em>Nthread</em> argument sets the number of OpenMP threads allocated for
+<I>host</I> value.  Using <I>host</I> instead of <I>no</I> will enable use of
+multiple threads to pack/unpack communicated data.
+</P>
+<HR>
+
+<P>The <I>omp</I> style invokes settings associated with the use of the
+USER-OMP package.
+</P>
+<P>The <I>Nthread</I> argument sets the number of OpenMP threads allocated for
 each MPI task.  For example, if your system has nodes with dual
 quad-core processors, it has a total of 8 cores per node.  You could
 use two MPI tasks per node (e.g. using the -ppn option of the mpirun
-command in MPICH or -npernode in OpenMPI), and set <em>Nthreads</em> = 4.
+command in MPICH or -npernode in OpenMPI), and set <I>Nthreads</I> = 4.
 This would use all 8 cores on each node.  Note that the product of MPI
 tasks * threads/task should not exceed the physical number of cores
-(on a node), otherwise performance will suffer.</p>
-<p>Setting <em>Nthread</em> = 0 instructs LAMMPS to use whatever value is the
+(on a node), otherwise performance will suffer.
+</P>
+<P>Setting <I>Nthread</I> = 0 instructs LAMMPS to use whatever value is the
 default for the given OpenMP environment. This is usually determined
-via the <em>OMP_NUM_THREADS</em> environment variable or the compiler
+via the <I>OMP_NUM_THREADS</I> environment variable or the compiler
 runtime.  Note that in most cases the default for OpenMP capable
 compilers is to use one thread for each available CPU core when
-<em>OMP_NUM_THREADS</em> is not explicitly set, which can lead to poor
-performance.</p>
-<p>Here are examples of how to set the environment variable when
-launching LAMMPS:</p>
-<div class="highlight-python"><div class="highlight"><pre>env OMP_NUM_THREADS=4 lmp_machine -sf omp -in in.script
+<I>OMP_NUM_THREADS</I> is not explicitly set, which can lead to poor
+performance.
+</P>
+<P>Here are examples of how to set the environment variable when
+launching LAMMPS:
+</P>
+<PRE>env OMP_NUM_THREADS=4 lmp_machine -sf omp -in in.script
 env OMP_NUM_THREADS=2 mpirun -np 2 lmp_machine -sf omp -in in.script
-mpirun -x OMP_NUM_THREADS=2 -np 2 lmp_machine -sf omp -in in.script
-</pre></div>
-</div>
-<p>or you can set it permanently in your shell&#8217;s start-up script.
-All three of these examples use a total of 4 CPU cores.</p>
-<p>Note that different MPI implementations have different ways of passing
+mpirun -x OMP_NUM_THREADS=2 -np 2 lmp_machine -sf omp -in in.script 
+</PRE>
+<P>or you can set it permanently in your shell's start-up script.  
+All three of these examples use a total of 4 CPU cores.
+</P>
+<P>Note that different MPI implementations have different ways of passing
 the OMP_NUM_THREADS environment variable to all MPI processes.  The
 2nd example line above is for MPICH; the 3rd example line with -x is
-for OpenMPI.  Check your MPI documentation for additional details.</p>
-<p>What combination of threads and MPI tasks gives the best performance
+for OpenMPI.  Check your MPI documentation for additional details.
+</P>
+<P>What combination of threads and MPI tasks gives the best performance
 is difficult to predict and can depend on many components of your
 input.  Not all features of LAMMPS support OpenMP threading via the
 USER-OMP packaage and the parallel efficiency can be very different,
-too.</p>
-<p>Optional keyword/value pairs can also be specified.  Each has a
-default value as listed below.</p>
-<p>The <em>neigh</em> keyword specifies whether neighbor list building will be
-multi-threaded in addition to force calculations.  If <em>neigh</em> is set
-to <em>no</em> then neighbor list calculation is performed only by MPI tasks
-with no OpenMP threading.  If <em>mode</em> is <em>yes</em> (the default), a
-multi-threaded neighbor list build is used.  Using <em>neigh</em> = <em>yes</em> is
+too.
+</P>
+<P>Optional keyword/value pairs can also be specified.  Each has a
+default value as listed below.
+</P>
+<P>The <I>neigh</I> keyword specifies whether neighbor list building will be
+multi-threaded in addition to force calculations.  If <I>neigh</I> is set
+to <I>no</I> then neighbor list calculation is performed only by MPI tasks
+with no OpenMP threading.  If <I>mode</I> is <I>yes</I> (the default), a
+multi-threaded neighbor list build is used.  Using <I>neigh</I> = <I>yes</I> is
 almost always faster and should produce idential neighbor lists at the
 expense of using more memory.  Specifically, neighbor list pages are
 allocated for all threads at the same time and each thread works
-within its own pages.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command cannot be used after the simulation box is defined by a
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="create_box.html"><em>create_box</em></a> command.</p>
-<p>The cuda style of this command can only be invoked if LAMMPS was built
-with the USER-CUDA package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>The gpu style of this command can only be invoked if LAMMPS was built
-with the GPU package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>The intel style of this command can only be invoked if LAMMPS was
-built with the USER-INTEL package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>The kk style of this command can only be invoked if LAMMPS was built
-with the KOKKOS package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>The omp style of this command can only be invoked if LAMMPS was built
-with the USER-OMP package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="suffix.html"><em>suffix</em></a>, &#8220;-pk&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line setting</span></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>For the USER-CUDA package, the default is Ngpu = 1 and the option
+within its own pages.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>This command cannot be used after the simulation box is defined by a
+<A HREF = "read_data.html">read_data</A> or <A HREF = "create_box.html">create_box</A> command.
+</P>
+<P>The cuda style of this command can only be invoked if LAMMPS was built
+with the USER-CUDA package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>The gpu style of this command can only be invoked if LAMMPS was built
+with the GPU package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>The intel style of this command can only be invoked if LAMMPS was
+built with the USER-INTEL package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>The kk style of this command can only be invoked if LAMMPS was built
+with the KOKKOS package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>The omp style of this command can only be invoked if LAMMPS was built
+with the USER-OMP package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "suffix.html">suffix</A>, "-pk" <A HREF = "Section_start.html#start_7">command-line
+setting</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>For the USER-CUDA package, the default is Ngpu = 1 and the option
 defaults are newton = off, gpuID = 0 to Ngpu-1, timing = not enabled,
 test = not enabled, and thread = auto.  These settings are made
-automatically by the required &#8220;-c on&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.  You can change them bu using the
-package cuda command in your input script or via the &#8220;-pk cuda&#8221;
-<a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.</p>
-<p>For the GPU package, the default is Ngpu = 1 and the option defaults
+automatically by the required "-c on" <A HREF = "Section_start.html#start_7">command-line
+switch</A>.  You can change them bu using the
+package cuda command in your input script or via the "-pk cuda"
+<A HREF = "Section_start.html#start_7">command-line switch</A>.
+</P>
+<P>For the GPU package, the default is Ngpu = 1 and the option defaults
 are neigh = yes, newton = off, binsize = 0.0, split = 1.0, gpuID = 0
 to Ngpu-1, tpa = 1, and device = not used.  These settings are made
-automatically if the &#8220;-sf gpu&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> is used.  If it is not used, you
+automatically if the "-sf gpu" <A HREF = "Section_start.html#start_7">command-line
+switch</A> is used.  If it is not used, you
 must invoke the package gpu command in your input script or via the
-&#8220;-pk gpu&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.</p>
-<p>For the USER-INTEL package, the default is Nphi = 1 and the option
+"-pk gpu" <A HREF = "Section_start.html#start_7">command-line switch</A>.
+</P>
+<P>For the USER-INTEL package, the default is Nphi = 1 and the option
 defaults are omp = 0, mode = mixed, balance = -1, tpc = 4, tptask =
 240.  The default ghost option is determined by the pair style being
 used.  This value is output to the screen in the offload report at the
-end of each run.  Note that all of these settings, except &#8220;omp&#8221; and
-&#8220;mode&#8221;, are ignored if LAMMPS was not built with Xeon Phi coprocessor
-support.  These settings are made automatically if the &#8220;-sf intel&#8221;
-<a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> is used.  If it is
+end of each run.  Note that all of these settings, except "omp" and
+"mode", are ignored if LAMMPS was not built with Xeon Phi coprocessor
+support.  These settings are made automatically if the "-sf intel"
+<A HREF = "Section_start.html#start_7">command-line switch</A> is used.  If it is
 not used, you must invoke the package intel command in your input
-script or or via the &#8220;-pk intel&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.</p>
-<p>For the KOKKOS package, the option defaults neigh = full, newton =
+script or or via the "-pk intel" <A HREF = "Section_start.html#start_7">command-line
+switch</A>.
+</P>
+<P>For the KOKKOS package, the option defaults neigh = full, newton =
 off, binsize = 0.0, and comm = host.  These settings are made
-automatically by the required &#8220;-k on&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.  You can change them bu using the
-package kokkos command in your input script or via the &#8220;-pk kokkos&#8221;
-<a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.</p>
-<p>For the OMP package, the default is Nthreads = 0 and the option
+automatically by the required "-k on" <A HREF = "Section_start.html#start_7">command-line
+switch</A>.  You can change them bu using the
+package kokkos command in your input script or via the "-pk kokkos"
+<A HREF = "Section_start.html#start_7">command-line switch</A>.
+</P>
+<P>For the OMP package, the default is Nthreads = 0 and the option
 defaults are neigh = yes.  These settings are made automatically if
-the &#8220;-sf omp&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> is
+the "-sf omp" <A HREF = "Section_start.html#start_7">command-line switch</A> is
 used.  If it is not used, you must invoke the package omp command in
-your input script or via the &#8220;-pk omp&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.</p>
-</div>
-</div>
-
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+your input script or via the "-pk omp" <A HREF = "Section_start.html#start_7">command-line
+switch</A>.
+</P>
+</HTML>
diff --git a/doc/pair_adp.html b/doc/pair_adp.html
index 77cdbf81b1..bbce04db07 100644
--- a/doc/pair_adp.html
+++ b/doc/pair_adp.html
@@ -1,343 +1,194 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
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-  <div class="section" id="pair-style-adp-command">
-<span id="index-0"></span><h1>pair_style adp command<a class="headerlink" href="#pair-style-adp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-adp-omp-command">
-<h1>pair_style adp/omp command<a class="headerlink" href="#pair-style-adp-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style adp
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style adp
+
+
+<HR>
+
+<H3>pair_style adp command 
+</H3>
+<H3>pair_style adp/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style adp 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style adp
 pair_coeff * * Ta.adp Ta
-pair_coeff * * ../potentials/AlCu.adp Al Al Cu
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>adp</em> computes pairwise interactions for metals and metal alloys
-using the angular dependent potential (ADP) of <a class="reference internal" href="#mishin"><span>(Mishin)</span></a>,
-which is a generalization of the <a class="reference internal" href="pair_eam.html"><em>embedded atom method (EAM) potential</em></a>.  The LAMMPS implementation is discussed in
-<a class="reference internal" href="#singh"><span>(Singh)</span></a>.  The total energy Ei of an atom I is given by</p>
-<img alt="_images/pair_adp.jpg" class="align-center" src="_images/pair_adp.jpg" />
-<p>where F is the embedding energy which is a function of the atomic
+pair_coeff * * ../potentials/AlCu.adp Al Al Cu 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>adp</I> computes pairwise interactions for metals and metal alloys
+using the angular dependent potential (ADP) of <A HREF = "#Mishin">(Mishin)</A>,
+which is a generalization of the <A HREF = "pair_eam.html">embedded atom method (EAM)
+potential</A>.  The LAMMPS implementation is discussed in
+<A HREF = "#Singh">(Singh)</A>.  The total energy Ei of an atom I is given by
+</P>
+<CENTER><IMG SRC = "Eqs/pair_adp.jpg">
+</CENTER>
+<P>where F is the embedding energy which is a function of the atomic
 electron density rho, phi is a pair potential interaction, alpha and
 beta are the element types of atoms I and J, and s and t = 1,2,3 and
 refer to the cartesian coordinates.  The mu and lambda terms represent
 the dipole and quadruple distortions of the local atomic environment
-which extend the original EAM framework by introducing angular forces.</p>
-<p>Note that unlike for other potentials, cutoffs for ADP potentials are
+which extend the original EAM framework by introducing angular forces.
+</P>
+<P>Note that unlike for other potentials, cutoffs for ADP potentials are
 not set in the pair_style or pair_coeff command; they are specified in
 the ADP potential files themselves.  Likewise, the ADP potential files
-list atomic masses; thus you do not need to use the <a class="reference internal" href="mass.html"><em>mass</em></a>
-command to specify them.</p>
-<p>The NIST WWW site distributes and documents ADP potentials:</p>
-<div class="highlight-python"><div class="highlight"><pre>http://www.ctcms.nist.gov/potentials
-</pre></div>
-</div>
-<p>Note that these must be converted into the extended DYNAMO <em>setfl</em>
-format discussed below.</p>
-<p>The NIST site is maintained by Chandler Becker (cbecker at nist.gov)
+list atomic masses; thus you do not need to use the <A HREF = "mass.html">mass</A>
+command to specify them.
+</P>
+<P>The NIST WWW site distributes and documents ADP potentials:
+</P>
+<PRE>http://www.ctcms.nist.gov/potentials 
+</PRE>
+<P>Note that these must be converted into the extended DYNAMO <I>setfl</I>
+format discussed below.
+</P>
+<P>The NIST site is maintained by Chandler Becker (cbecker at nist.gov)
 who is good resource for info on interatomic potentials and file
-formats.</p>
-<hr class="docutils" />
-<p>Only a single pair_coeff command is used with the <em>adp</em> style which
-specifies an extended DYNAMO <em>setfl</em> file, which contains information
+formats.
+</P>
+<HR>
+
+<P>Only a single pair_coeff command is used with the <I>adp</I> style which
+specifies an extended DYNAMO <I>setfl</I> file, which contains information
 for M elements.  These are mapped to LAMMPS atom types by specifying N
 additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:</p>
-<ul class="simple">
-<li>filename</li>
-<li>N element names = mapping of extended <em>setfl</em> elements to atom types</li>
-</ul>
-<p>See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways to
-specify the path for the potential file.</p>
-<p>As an example, the potentials/AlCu.adp file, included in the
-potentials directory of the LAMMPS distrbution, is an extended <em>setfl</em>
+where N is the number of LAMMPS atom types:
+</P>
+<UL><LI>filename
+<LI>N element names = mapping of extended <I>setfl</I> elements to atom types 
+</UL>
+<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways to
+specify the path for the potential file.
+</P>
+<P>As an example, the potentials/AlCu.adp file, included in the
+potentials directory of the LAMMPS distrbution, is an extended <I>setfl</I>
 file which has tabulated ADP values for w elements and their alloy
 interactions: Cu and Al.  If your LAMMPS simulation has 4 atoms types
 and you want the 1st 3 to be Al, and the 4th to be Cu, you would use
-the following pair_coeff command:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * AlCu.adp Al Al Al Cu
-</pre></div>
-</div>
-<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+the following pair_coeff command:
+</P>
+<PRE>pair_coeff * * AlCu.adp Al Al Al Cu 
+</PRE>
+<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The first three Al arguments map LAMMPS atom types 1,2,3 to the Al
-element in the extended <em>setfl</em> file.  The final Cu argument maps
-LAMMPS atom type 4 to the Al element in the extended <em>setfl</em> file.
+element in the extended <I>setfl</I> file.  The final Cu argument maps
+LAMMPS atom type 4 to the Al element in the extended <I>setfl</I> file.
 Note that there is no requirement that your simulation use all the
-elements specified by the extended <em>setfl</em> file.</p>
-<p>If a mapping value is specified as NULL, the mapping is not performed.
-This can be used when an <em>adp</em> potential is used as part of the
-<em>hybrid</em> pair style.  The NULL values are placeholders for atom types
-that will be used with other potentials.</p>
-<p><em>Adp</em> files in the <em>potentials</em> directory of the LAMMPS distribution
-have an &#8221;.adp&#8221; suffix.  A DYNAMO <em>setfl</em> file extended for ADP is
-formatted as follows.  Basically it is the standard <em>setfl</em> format
+elements specified by the extended <I>setfl</I> file.
+</P>
+<P>If a mapping value is specified as NULL, the mapping is not performed.
+This can be used when an <I>adp</I> potential is used as part of the
+<I>hybrid</I> pair style.  The NULL values are placeholders for atom types
+that will be used with other potentials.
+</P>
+<P><I>Adp</I> files in the <I>potentials</I> directory of the LAMMPS distribution
+have an ".adp" suffix.  A DYNAMO <I>setfl</I> file extended for ADP is
+formatted as follows.  Basically it is the standard <I>setfl</I> format
 with additional tabulated functions u and w added to the file after
-the tabulated pair potentials.  See the <a class="reference internal" href="pair_eam.html"><em>pair_eam</em></a>
-command for further details on the <em>setfl</em> format.</p>
-<ul class="simple">
-<li>lines 1,2,3 = comments (ignored)</li>
-<li>line 4: Nelements Element1 Element2 ... ElementN</li>
-<li>line 5: Nrho, drho, Nr, dr, cutoff</li>
-</ul>
-<p>Following the 5 header lines are Nelements sections, one for each
-element, each with the following format:</p>
-<ul class="simple">
-<li>line 1 = atomic number, mass, lattice constant, lattice type (e.g. FCC)</li>
-<li>embedding function F(rho) (Nrho values)</li>
-<li>density function rho(r) (Nr values)</li>
-</ul>
-<p>Following the Nelements sections, Nr values for each pair potential
+the tabulated pair potentials.  See the <A HREF = "pair_eam.html">pair_eam</A>
+command for further details on the <I>setfl</I> format.
+</P>
+<UL><LI>lines 1,2,3 = comments (ignored)
+<LI>line 4: Nelements Element1 Element2 ... ElementN
+<LI>line 5: Nrho, drho, Nr, dr, cutoff 
+</UL>
+<P>Following the 5 header lines are Nelements sections, one for each
+element, each with the following format:
+</P>
+<UL><LI>line 1 = atomic number, mass, lattice constant, lattice type (e.g. FCC)
+<LI>embedding function F(rho) (Nrho values)
+<LI>density function rho(r) (Nr values) 
+</UL>
+<P>Following the Nelements sections, Nr values for each pair potential
 phi(r) array are listed for all i,j element pairs in the same format
 as other arrays.  Since these interactions are symmetric (i,j = j,i)
-only phi arrays with i &gt;= j are listed, in the following order: i,j =
+only phi arrays with i >= j are listed, in the following order: i,j =
 (1,1), (2,1), (2,2), (3,1), (3,2), (3,3), (4,1), ..., (Nelements,
 Nelements).  The tabulated values for each phi function are listed as
 r*phi (in units of eV-Angstroms), since they are for atom pairs, the
-same as for <a class="reference internal" href="pair_eam.html"><em>other EAM files</em></a>.</p>
-<p>After the phi(r) arrays, each of the u(r) arrays are listed in the
+same as for <A HREF = "pair_eam.html">other EAM files</A>.
+</P>
+<P>After the phi(r) arrays, each of the u(r) arrays are listed in the
 same order with the same assumptions of symmetry.  Directly following
 the u(r), the w(r) arrays are listed.  Note that phi(r) is the only
-array tabulated with a scaling by r.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+array tabulated with a scaling by r.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, where types I and J correspond to
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, where types I and J correspond to
 two different element types, no special mixing rules are needed, since
-the ADP potential files specify alloy interactions explicitly.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift, table, and tail options.</p>
-<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in tabulated potential files.
+the ADP potential files specify alloy interactions explicitly.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift, table, and tail options.
+</P>
+<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
+files</A>, since it is stored in tabulated potential files.
 Thus, you need to re-specify the pair_style and pair_coeff commands in
-an input script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This pair style is part of the MANYBODY package.  It is only enabled
-if LAMMPS was built with that package (which it is by default).</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_eam.html"><em>pair_eam</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="mishin"><strong>(Mishin)</strong> Mishin, Mehl, and Papaconstantopoulos, Acta Mater, 53, 4029
-(2005).</p>
-<p id="singh"><strong>(Singh)</strong> Singh and Warner, Acta Mater, 58, 5797-5805 (2010),</p>
-</div>
-</div>
+an input script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
 
+<P><B>Restrictions:</B>
+</P>
+<P>This pair style is part of the MANYBODY package.  It is only enabled
+if LAMMPS was built with that package (which it is by default).
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_eam.html">pair_eam</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
-           </div>
-          </div>
-          <footer>
-  
+<A NAME = "Mishin"></A>
 
-  <hr/>
+<P><B>(Mishin)</B> Mishin, Mehl, and Papaconstantopoulos, Acta Mater, 53, 4029
+(2005).
+</P>
+<A NAME = "Singh"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
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+<P><B>(Singh)</B> Singh and Warner, Acta Mater, 58, 5797-5805 (2010),
+</P>
+</HTML>
diff --git a/doc/pair_airebo.html b/doc/pair_airebo.html
index 4c9727beee..898b04d7a2 100644
--- a/doc/pair_airebo.html
+++ b/doc/pair_airebo.html
@@ -1,357 +1,203 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="pair-style-airebo-command">
-<span id="index-0"></span><h1>pair_style airebo command<a class="headerlink" href="#pair-style-airebo-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-airebo-omp-command">
-<h1>pair_style airebo/omp command<a class="headerlink" href="#pair-style-airebo-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-rebo-command">
-<h1>pair_style rebo command<a class="headerlink" href="#pair-style-rebo-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-rebo-omp-command">
-<h1>pair_style rebo/omp command<a class="headerlink" href="#pair-style-rebo-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style style cutoff LJ_flag TORSION_flag
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>airebo</em> or <em>rebo</em></li>
-<li>cutoff = LJ cutoff (sigma scale factor) (AIREBO only)</li>
-<li>LJ_flag = 0/1 to turn off/on the LJ term (AIREBO only, optional)</li>
-<li>TORSION_flag = 0/1 to turn off/on the torsion term (AIREBO only, optional)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style airebo 3.0
+
+
+<HR>
+
+<H3>pair_style airebo command 
+</H3>
+<H3>pair_style airebo/omp command 
+</H3>
+<H3>pair_style rebo command 
+</H3>
+<H3>pair_style rebo/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style style cutoff LJ_flag TORSION_flag 
+</PRE>
+<UL><LI>style = <I>airebo</I> or <I>rebo</I>
+<LI>cutoff = LJ cutoff (sigma scale factor) (AIREBO only)
+<LI>LJ_flag = 0/1 to turn off/on the LJ term (AIREBO only, optional)
+<LI>TORSION_flag = 0/1 to turn off/on the torsion term (AIREBO only, optional) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style airebo 3.0
 pair_style airebo 2.5 1 0
-pair_coeff * * ../potentials/CH.airebo H C
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style rebo
-pair_coeff * * ../potentials/CH.airebo H C
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>airebo</em> pair style computes the Adaptive Intermolecular Reactive
-Empirical Bond Order (AIREBO) Potential of <a class="reference internal" href="#stuart"><span>(Stuart)</span></a> for a
+pair_coeff * * ../potentials/CH.airebo H C 
+</PRE>
+<PRE>pair_style rebo
+pair_coeff * * ../potentials/CH.airebo H C 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>airebo</I> pair style computes the Adaptive Intermolecular Reactive
+Empirical Bond Order (AIREBO) Potential of <A HREF = "#Stuart">(Stuart)</A> for a
 system of carbon and/or hydrogen atoms.  Note that this is the initial
 formulation of AIREBO from 2000, not the later formulation.  The
-<em>rebo</em> pair style computes the Reactive Empirical Bond Order (REBO)
-Potential of <a class="reference internal" href="#brenner"><span>(Brenner)</span></a>.  Note that this is the so-called
+<I>rebo</I> pair style computes the Reactive Empirical Bond Order (REBO)
+Potential of <A HREF = "#Brenner">(Brenner)</A>.  Note that this is the so-called
 2nd generation REBO from 2002, not the original REBO from 1990.  As
 discussed below, 2nd generation REBO is closely related to the intial
-AIREBO; it is just a subset of the potential energy terms.</p>
-<p>The AIREBO potential consists of three terms:</p>
-<img alt="_images/pair_airebo.jpg" class="align-center" src="_images/pair_airebo.jpg" />
-<p>By default, all three terms are included.  For the <em>airebo</em> style, if
+AIREBO; it is just a subset of the potential energy terms.
+</P>
+<P>The AIREBO potential consists of three terms:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_airebo.jpg">
+</CENTER>
+<P>By default, all three terms are included.  For the <I>airebo</I> style, if
 the two optional flag arguments to the pair_style command are
 included, the LJ and torsional terms can be turned off.  Note that
 both or neither of the flags must be included.  If both of the LJ an
 torsional terms are turned off, it becomes the 2nd-generation REBO
 potential, with a small caveat on the spline fitting procedure
 mentioned below.  This can be specified directly as pair_style rebo
-with no additional arguments.</p>
-<p>The detailed formulas for this potential are given in
-<a class="reference internal" href="#stuart"><span>(Stuart)</span></a>; here we provide only a brief description.</p>
-<p>The E_REBO term has the same functional form as the hydrocarbon REBO
-potential developed in <a class="reference internal" href="#brenner"><span>(Brenner)</span></a>.  The coefficients for
-E_REBO in AIREBO are essentially the same as Brenner&#8217;s potential, but
+with no additional arguments.
+</P>
+<P>The detailed formulas for this potential are given in
+<A HREF = "#Stuart">(Stuart)</A>; here we provide only a brief description.
+</P>
+<P>The E_REBO term has the same functional form as the hydrocarbon REBO
+potential developed in <A HREF = "#Brenner">(Brenner)</A>.  The coefficients for
+E_REBO in AIREBO are essentially the same as Brenner's potential, but
 a few fitted spline values are slightly different.  For most cases the
 E_REBO term in AIREBO will produce the same energies, forces and
 statistical averages as the original REBO potential from which it was
 derived.  The E_REBO term in the AIREBO potential gives the model its
 reactive capabilities and only describes short-ranged C-C, C-H and H-H
-interactions (r &lt; 2 Angstroms). These interactions have strong
+interactions (r < 2 Angstroms). These interactions have strong
 coordination-dependence through a bond order parameter, which adjusts
 the attraction between the I,J atoms based on the position of other
-nearby atoms and thus has 3- and 4-body dependence.</p>
-<p>The E_LJ term adds longer-ranged interactions (2 &lt; r &lt; cutoff) using a
-form similar to the standard <a class="reference internal" href="pair_lj.html"><em>Lennard Jones potential</em></a>.
+nearby atoms and thus has 3- and 4-body dependence.
+</P>
+<P>The E_LJ term adds longer-ranged interactions (2 < r < cutoff) using a
+form similar to the standard <A HREF = "pair_lj.html">Lennard Jones potential</A>.
 The E_LJ term in AIREBO contains a series of switching functions so
 that the short-ranged LJ repulsion (1/r^12) does not interfere with
 the energetics captured by the E_REBO term.  The extent of the E_LJ
-interactions is determined by the <em>cutoff</em> argument to the pair_style
+interactions is determined by the <I>cutoff</I> argument to the pair_style
 command which is a scale factor.  For each type pair (C-C, C-H, H-H)
 the cutoff is obtained by multiplying the scale factor by the sigma
 value defined in the potential file for that type pair.  In the
 standard AIREBO potential, sigma_CC = 3.4 Angstroms, so with a scale
 factor of 3.0 (the argument in pair_style), the resulting E_LJ cutoff
-would be 10.2 Angstroms.</p>
-<p>The E_TORSION term is an explicit 4-body potential that describes
-various dihedral angle preferences in hydrocarbon configurations.</p>
-<hr class="docutils" />
-<p>Only a single pair_coeff command is used with the <em>airebo</em> or <em>rebo</em>
+would be 10.2 Angstroms.
+</P>
+<P>The E_TORSION term is an explicit 4-body potential that describes
+various dihedral angle preferences in hydrocarbon configurations.
+</P>
+<HR>
+
+<P>Only a single pair_coeff command is used with the <I>airebo</I> or <I>rebo</I>
 style which specifies an AIREBO potential file with parameters for C
-and H.  Note that the <em>rebo</em> style in LAMMPS uses the same
+and H.  Note that the <I>rebo</I> style in LAMMPS uses the same
 AIREBO-formatted potential file.  These are mapped to LAMMPS atom
 types by specifying N additional arguments after the filename in the
-pair_coeff command, where N is the number of LAMMPS atom types:</p>
-<ul class="simple">
-<li>filename</li>
-<li>N element names = mapping of AIREBO elements to atom types</li>
-</ul>
-<p>See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways
-to specify the path for the potential file.</p>
-<p>As an example, if your LAMMPS simulation has 4 atom types and you want
+pair_coeff command, where N is the number of LAMMPS atom types:
+</P>
+<UL><LI>filename
+<LI>N element names = mapping of AIREBO elements to atom types 
+</UL>
+<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
+to specify the path for the potential file.
+</P>
+<P>As an example, if your LAMMPS simulation has 4 atom types and you want
 the 1st 3 to be C, and the 4th to be H, you would use the following
-pair_coeff command:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * CH.airebo C C C H
-</pre></div>
-</div>
-<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+pair_coeff command:
+</P>
+<PRE>pair_coeff * * CH.airebo C C C H 
+</PRE>
+<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The first three C arguments map LAMMPS atom types 1,2,3 to the C
 element in the AIREBO file.  The final H argument maps LAMMPS atom
 type 4 to the H element in the SW file.  If a mapping value is
 specified as NULL, the mapping is not performed.  This can be used
-when a <em>airebo</em> potential is used as part of the <em>hybrid</em> pair style.
+when a <I>airebo</I> potential is used as part of the <I>hybrid</I> pair style.
 The NULL values are placeholders for atom types that will be used with
-other potentials.</p>
-<p>The parameters/coefficients for the AIREBO potentials are listed in
-the CH.airebo file to agree with the original <a class="reference internal" href="#stuart"><span>(Stuart)</span></a>
+other potentials.
+</P>
+<P>The parameters/coefficients for the AIREBO potentials are listed in
+the CH.airebo file to agree with the original <A HREF = "#Stuart">(Stuart)</A>
 paper.  Thus the parameters are specific to this potential and the way
-it was fit, so modifying the file should be done cautiously.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+it was fit, so modifying the file should be done cautiously.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>These pair styles do not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-mix, shift, table, and tail options.</p>
-<p>These pair styles do not write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files.  Thus, you
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>These pair styles do not support the <A HREF = "pair_modify.html">pair_modify</A>
+mix, shift, table, and tail options.
+</P>
+<P>These pair styles do not write their information to <A HREF = "restart.html">binary restart
+files</A>, since it is stored in potential files.  Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.</p>
-<p>These pair styles can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>These pair styles are part of the MANYBODY package.  They are only
+script that reads a restart file.
+</P>
+<P>These pair styles can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  They do not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>These pair styles are part of the MANYBODY package.  They are only
 enabled if LAMMPS was built with that package (which it is by
-default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
-for more info.</p>
-<p>These pair potentials require the <a class="reference internal" href="newton.html"><em>newton</em></a> setting to be
-&#8220;on&#8221; for pair interactions.</p>
-<p>The CH.airebo potential file provided with LAMMPS (see the potentials
-directory) is parameterized for metal <a class="reference internal" href="units.html"><em>units</em></a>.  You can use
+default).  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
+for more info.
+</P>
+<P>These pair potentials require the <A HREF = "newton.html">newton</A> setting to be
+"on" for pair interactions.
+</P>
+<P>The CH.airebo potential file provided with LAMMPS (see the potentials
+directory) is parameterized for metal <A HREF = "units.html">units</A>.  You can use
 the AIREBO or REBO potential with any LAMMPS units, but you would need
 to create your own AIREBO potential file with coefficients listed in
-the appropriate units if your simulation doesn&#8217;t use &#8220;metal&#8221; units.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="stuart"><strong>(Stuart)</strong> Stuart, Tutein, Harrison, J Chem Phys, 112, 6472-6486
-(2000).</p>
-<p id="brenner"><strong>(Brenner)</strong> Brenner, Shenderova, Harrison, Stuart, Ni, Sinnott, J
-Physics: Condensed Matter, 14, 783-802 (2002).</p>
-</div>
-</div>
+the appropriate units if your simulation doesn't use "metal" units.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Stuart"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Stuart)</B> Stuart, Tutein, Harrison, J Chem Phys, 112, 6472-6486
+(2000).
+</P>
+<A NAME = "Brenner"></A>
 
-  <hr/>
-
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-    <p>
-        &copy; Copyright .
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\ No newline at end of file
+<P><B>(Brenner)</B> Brenner, Shenderova, Harrison, Stuart, Ni, Sinnott, J
+Physics: Condensed Matter, 14, 783-802 (2002).
+</P>
+</HTML>
diff --git a/doc/pair_awpmd.html b/doc/pair_awpmd.html
index 99fd54347c..7ab6be8670 100644
--- a/doc/pair_awpmd.html
+++ b/doc/pair_awpmd.html
@@ -1,297 +1,130 @@
+<HTML>
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-            
-  <div class="section" id="pair-style-awpmd-cut-command">
-<span id="index-0"></span><h1>pair_style awpmd/cut command<a class="headerlink" href="#pair-style-awpmd-cut-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style awpmd/cut Rc keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>Rc = global cutoff, -1 means cutoff of half the shortest box length</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>hartree</em> or <em>dproduct</em> or <em>uhf</em> or <em>free</em> or <em>pbc</em> or <em>fix</em> or <em>harm</em> or <em>ermscale</em> or <em>flex_press</em></li>
-</ul>
-<pre class="literal-block">
-<em>hartree</em> value = none
-  <em>dproduct</em> value = none
-  <em>uhf</em> value = none
-  <em>free</em> value = none
-  <em>pbc</em> value = Plen
+
+
+<HR>
+
+<H3>pair_style awpmd/cut command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style awpmd/cut Rc keyword value ... 
+</PRE>
+<UL><LI>Rc = global cutoff, -1 means cutoff of half the shortest box length 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>hartree</I> or <I>dproduct</I> or <I>uhf</I> or <I>free</I> or <I>pbc</I> or <I>fix</I> or <I>harm</I> or <I>ermscale</I> or <I>flex_press</I> 
+
+<PRE>  <I>hartree</I> value = none
+  <I>dproduct</I> value = none
+  <I>uhf</I> value = none
+  <I>free</I> value = none
+  <I>pbc</I> value = Plen
     Plen = periodic width of electron = -1 or positive value (distance units)
-  <em>fix</em> value = Flen
+  <I>fix</I> value = Flen
     Flen = fixed width of electron = -1 or positive value (distance units)
-  <em>harm</em> value = width
+  <I>harm</I> value = width
     width = harmonic width constraint
-  <em>ermscale</em> value = factor
+  <I>ermscale</I> value = factor
     factor = scaling between electron mass and width variable mass
-  <em>flex_press</em> value = none
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style awpmd/cut -1
+  <I>flex_press</I> value = none 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style awpmd/cut -1
 pair_style awpmd/cut 40.0 uhf free
 pair_coeff * *
-pair_coeff 2 2 20.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This pair style contains an implementation of the Antisymmetrized Wave
+pair_coeff 2 2 20.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This pair style contains an implementation of the Antisymmetrized Wave
 Packet Molecular Dynamics (AWPMD) method.  Need citation here.  Need
-basic formulas here.  Could be links to other documents.</p>
-<p>Rc is the cutoff.</p>
-<p>The pair_style command allows for several optional keywords
-to be specified.</p>
-<p>The <em>hartree</em>, <em>dproduct</em>, and <em>uhf</em> keywords specify the form of the
-initial trial wave function for the system.  If the <em>hartree</em> keyword
+basic formulas here.  Could be links to other documents.
+</P>
+<P>Rc is the cutoff.
+</P>
+<P>The pair_style command allows for several optional keywords
+to be specified.
+</P>
+<P>The <I>hartree</I>, <I>dproduct</I>, and <I>uhf</I> keywords specify the form of the
+initial trial wave function for the system.  If the <I>hartree</I> keyword
 is used, then a Hartree multielectron trial wave function is used.  If
-the <em>dproduct</em> keyword is used, then a trial function which is a
-product of two determinants for each spin type is used.  If the <em>uhf</em>
+the <I>dproduct</I> keyword is used, then a trial function which is a
+product of two determinants for each spin type is used.  If the <I>uhf</I>
 keyword is used, then an unrestricted Hartree-Fock trial wave function
-is used.</p>
-<p>The <em>free</em>, <em>pbc</em>, and <em>fix</em> keywords specify a width constraint on
-the electron wavepackets.  If the <em>free</em> keyword is specified, then there is no
-constraint.  If the <em>pbc</em> keyword is used and <em>Plen</em> is specified as
--1, then the maximum width is half the shortest box length.  If <em>Plen</em>
+is used.
+</P>
+<P>The <I>free</I>, <I>pbc</I>, and <I>fix</I> keywords specify a width constraint on
+the electron wavepackets.  If the <I>free</I> keyword is specified, then there is no
+constraint.  If the <I>pbc</I> keyword is used and <I>Plen</I> is specified as
+-1, then the maximum width is half the shortest box length.  If <I>Plen</I>
 is a positive value, then the value is the maximum width.  If the
-<em>fix</em> keyword is used and <em>Flen</em> is specified as -1, then electrons
-have a constant width that is read from the data file.  If <em>Flen</em> is a
+<I>fix</I> keyword is used and <I>Flen</I> is specified as -1, then electrons
+have a constant width that is read from the data file.  If <I>Flen</I> is a
 positive value, then the constant width for all electrons is set to
-<em>Flen</em>.</p>
-<p>The <em>harm</em> keyword allow oscillations in the width of the
-electron wavepackets.  More details are needed.</p>
-<p>The <em>ermscale</em> keyword specifies a unitless scaling factor
+<I>Flen</I>.
+</P>
+<P>The <I>harm</I> keyword allow oscillations in the width of the
+electron wavepackets.  More details are needed.
+</P>
+<P>The <I>ermscale</I> keyword specifies a unitless scaling factor
 between the electron masses and the width variable mass.  More
-details needed.</p>
-<p>If the <em>flex_press</em> keyword is used, then a contribution from the
-electrons is added to the total virial and pressure of the system.</p>
-<p>This potential is designed to be used with <a class="reference internal" href="atom_style.html"><em>atom_style wavepacket</em></a> definitions, in order to handle the
-description of systems with interacting nuclei and explicit electrons.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+details needed.
+</P>
+<P>If the <I>flex_press</I> keyword is used, then a contribution from the
+electrons is added to the total virial and pressure of the system.
+</P>
+<P>This potential is designed to be used with <A HREF = "atom_style.html">atom_style
+wavepacket</A> definitions, in order to handle the
+description of systems with interacting nuclei and explicit electrons.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands, or by mixing as described below:</p>
-<ul class="simple">
-<li>cutoff (distance units)</li>
-</ul>
-<p>For <em>awpmd/cut</em>, the cutoff coefficient is optional.  If it is not
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands, or by mixing as described below:
+</P>
+<UL><LI>cutoff (distance units) 
+</UL>
+<P>For <I>awpmd/cut</I>, the cutoff coefficient is optional.  If it is not
 used (as in some of the examples above), the default global value
-specified in the pair_style command is used.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> mix, shift, table, and tail options
-are not relevant for this pair style.</p>
-<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>These are the defaults for the pair_style keywords: <em>hartree</em> for the
-initial wavefunction, <em>free</em> for the wavepacket width.</p>
-</div>
-</div>
+specified in the pair_style command is used.
+</P>
+<HR>
 
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> mix, shift, table, and tail options
+are not relevant for this pair style.
+</P>
+<P>This pair style writes its information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
 
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\ No newline at end of file
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>These are the defaults for the pair_style keywords: <I>hartree</I> for the
+initial wavefunction, <I>free</I> for the wavepacket width.
+</P>
+</HTML>
diff --git a/doc/pair_beck.html b/doc/pair_beck.html
index a42042ddb9..e804eb066b 100644
--- a/doc/pair_beck.html
+++ b/doc/pair_beck.html
@@ -1,282 +1,117 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
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-  <div class="section" id="pair-style-beck-command">
-<span id="index-0"></span><h1>pair_style beck command<a class="headerlink" href="#pair-style-beck-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-beck-gpu-command">
-<h1>pair_style beck/gpu command<a class="headerlink" href="#pair-style-beck-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-beck-omp-command">
-<h1>pair_style beck/omp command<a class="headerlink" href="#pair-style-beck-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style beck Rc
-</pre></div>
-</div>
-<ul class="simple">
-<li>Rc = cutoff for interactions (distance units)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style beck 8.0
+
+
+<HR>
+
+<H3>pair_style beck command 
+</H3>
+<H3>pair_style beck/gpu command 
+</H3>
+<H3>pair_style beck/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style beck Rc 
+</PRE>
+<UL><LI>Rc = cutoff for interactions (distance units) 
+</UL>
+<P><B>Examples:</B> 
+</P>
+<PRE>pair_style beck 8.0
 pair_coeff * * 399.671876712 0.0000867636112694 0.675 4.390 0.0003746
-pair_coeff 1 1 399.671876712 0.0000867636112694 0.675 4.390 0.0003746 6.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>beck</em> computes interactions based on the potential by
-<a class="reference internal" href="#beck"><span>(Beck)</span></a>, originally designed for simulation of Helium.  It
-includes truncation at a cutoff distance Rc.</p>
-<img alt="_images/pair_beck.jpg" class="align-center" src="_images/pair_beck.jpg" />
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+pair_coeff 1 1 399.671876712 0.0000867636112694 0.675 4.390 0.0003746 6.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>beck</I> computes interactions based on the potential by
+<A HREF = "#Beck">(Beck)</A>, originally designed for simulation of Helium.  It
+includes truncation at a cutoff distance Rc.
+</P>
+<CENTER><IMG SRC = "Eqs/pair_beck.jpg">
+</CENTER>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands.</p>
-<ul class="simple">
-<li>A (energy units)</li>
-<li>B (energy-distance^6 units)</li>
-<li>a (distance units)</li>
-<li>alpha (1/distance units)</li>
-<li>beta  (1/distance^6 units)</li>
-<li>cutoff (distance units)</li>
-</ul>
-<p>The last coefficient is optional.  If not specified, the global cutoff
-Rc is used.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands.
+</P>
+<UL><LI>A (energy units)
+<LI>B (energy-distance^6 units)
+<LI>a (distance units)
+<LI>alpha (1/distance units)
+<LI>beta  (1/distance^6 units)
+<LI>cutoff (distance units) 
+</UL>
+<P>The last coefficient is optional.  If not specified, the global cutoff
+Rc is used.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, coeffiecients must be specified.
-No default miture rules are used.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
-option for the energy of the pair interaction.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
-for this pair style.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-tail option for adding long-range tail corrections.</p>
-<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="beck"><strong>(Beck)</strong> Beck, Molecular Physics, 14, 311 (1968).</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, coeffiecients must be specified.
+No default miture rules are used.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A> shift
+option for the energy of the pair interaction.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
+for this pair style.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+tail option for adding long-range tail corrections.
+</P>
+<P>This pair style writes its information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
-  <hr/>
+<A NAME = "Beck"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
-</footer>
-
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
-      <script type="text/javascript" src="_static/doctools.js"></script>
-      <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/jquery-1.11.0.min.js"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
-
-  
-
-  
-  
-    <script type="text/javascript" src="_static/js/theme.js"></script>
-  
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-  <script type="text/javascript">
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-</html>
\ No newline at end of file
+<P><B>(Beck)</B> Beck, Molecular Physics, 14, 311 (1968).
+</P>
+</HTML>
diff --git a/doc/pair_body.html b/doc/pair_body.html
index 4be17e0a50..b83a52bdca 100644
--- a/doc/pair_body.html
+++ b/doc/pair_body.html
@@ -1,289 +1,124 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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-            
-  <div class="section" id="pair-style-body-command">
-<span id="index-0"></span><h1>pair_style body command<a class="headerlink" href="#pair-style-body-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style body cutoff
-</pre></div>
-</div>
-<p>cutoff = global cutoff for interactions (distance units)</p>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style body 3.0
+
+
+<HR>
+
+<H3>pair_style body command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style body cutoff 
+</PRE>
+<P>cutoff = global cutoff for interactions (distance units)
+</P>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style body 3.0
 pair_coeff * * 1.0 1.0
-pair_coeff 1 1 1.0 1.5 2.5
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>body</em> is for use with body particles and calculates pairwise
+pair_coeff 1 1 1.0 1.5 2.5 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>body</I> is for use with body particles and calculates pairwise
 body/body interactions as well as interactions between body and
-point-particles.  See <a class="reference internal" href="Section_howto.html#howto-14"><span>Section_howto 14</span></a>
-of the manual and the <a class="reference internal" href="body.html"><em>body</em></a> doc page for more details on
-using body particles.</p>
-<p>This pair style is designed for use with the &#8220;nparticle&#8221; body style,
-which is specified as an argument to the &#8220;atom-style body&#8221; command.
-See the <a class="reference internal" href="body.html"><em>body</em></a> doc page for more details about the body
-styles LAMMPS supports.  The &#8220;nparticle&#8221; style treats a body particle
-as a rigid body composed of N sub-particles.</p>
-<p>The coordinates of a body particle are its center-of-mass (COM).  If
+point-particles.  See <A HREF = "Section_howto.html#howto_14">Section_howto 14</A>
+of the manual and the <A HREF = "body.html">body</A> doc page for more details on
+using body particles.
+</P>
+<P>This pair style is designed for use with the "nparticle" body style,
+which is specified as an argument to the "atom-style body" command.
+See the <A HREF = "body.html">body</A> doc page for more details about the body
+styles LAMMPS supports.  The "nparticle" style treats a body particle
+as a rigid body composed of N sub-particles.
+</P>
+<P>The coordinates of a body particle are its center-of-mass (COM).  If
 the COMs of a pair of body particles are within the cutoff (global or
 type-specific, as specified above), then all interactions between
 pairs of sub-particles in the two body particles are computed.
 E.g. if the first body particle has 3 sub-particles, and the second
 has 10, then 30 interactions are computed and summed to yield the
-total force and torque on each body particle.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">In the example just described, all 30 interactions are
+total force and torque on each body particle.
+</P>
+<P>IMPORTANT NOTE: In the example just described, all 30 interactions are
 computed even if the distance between a particular pair of
 sub-particles is greater than the cutoff.  Likewise, no interaction
 between two body particles is computed if the two COMs are further
 apart than the cutoff, even if the distance between some pairs of
 their sub-particles is within the cutoff.  Thus care should be used in
 defining the cutoff distances for body particles, depending on their
-shape and size.</p>
-</div>
-<p>Similar rules apply for a body particle interacting with a point
+shape and size.
+</P>
+<P>Similar rules apply for a body particle interacting with a point
 particle.  The distance between the two particles is calculated using
 the COM of the body particle and the position of the point particle.
 If the distance is within the cutoff and the body particle has N
 sub-particles, then N interactions with the point particle are
 computed and summed.  If the distance is not within the cutoff, no
-interactions between the body and point particle are computed.</p>
-<p>The interaction between two sub-particles, or a sub-particle and point
+interactions between the body and point particle are computed.
+</P>
+<P>The interaction between two sub-particles, or a sub-particle and point
 particle, or betwee two point particles is computed as a Lennard-Jones
-interaction, using the standard formula</p>
-<img alt="_images/pair_lj.jpg" class="align-center" src="_images/pair_lj.jpg" />
-<p>where Rc is the cutoff.  As explained above, an interaction involving
-one or two body sub-particles may be computed even for r &gt; Rc.</p>
-<p>For style <em>body</em>, the following coefficients must be defined for each
-pair of atoms types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in
+interaction, using the standard formula
+</P>
+<CENTER><IMG SRC = "Eqs/pair_lj.jpg">
+</CENTER>
+<P>where Rc is the cutoff.  As explained above, an interaction involving
+one or two body sub-particles may be computed even for r > Rc.
+</P>
+<P>For style <I>body</I>, the following coefficients must be defined for each
+pair of atoms types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in
 the examples above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands:</p>
-<ul class="simple">
-<li>epsilon (energy units)</li>
-<li>sigma (distance units)</li>
-<li>cutoff (distance units)</li>
-</ul>
-<p>The last coefficient is optional.  If not specified, the global cutoff
-is used.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands:
+</P>
+<UL><LI>epsilon (energy units)
+<LI>sigma (distance units)
+<LI>cutoff (distance units) 
+</UL>
+<P>The last coefficient is optional.  If not specified, the global cutoff
+is used.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distance for all of this pair style can be mixed.  The
-default mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command for
-details.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift, table, and tail options.</p>
-<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This style is part of the BODY package.  It is only enabled if LAMMPS
-was built with that package.  See the <span class="xref std std-ref">Making LAMMPS</span> section for more info.</p>
-<p>Defining particles to be bodies so they participate in body/body or
-body/particle interactions requires the use of the <a class="reference internal" href="atom_style.html"><em>atom_style body</em></a> command.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="fix_rigid.html"><em>fix_rigid</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+default mix value is <I>geometric</I>.  See the "pair_modify" command for
+details.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift, table, and tail options.
+</P>
+<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
+files</A>.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
 
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+<P><B>Restrictions:</B>
+</P>
+<P>This style is part of the BODY package.  It is only enabled if LAMMPS
+was built with that package.  See the <A HREF = "Section_start.html#2_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>Defining particles to be bodies so they participate in body/body or
+body/particle interactions requires the use of the <A HREF = "atom_style.html">atom_style
+body</A> command.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "fix_rigid.html">fix_rigid</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/pair_bop.html b/doc/pair_bop.html
index 4e937440b1..0952ed896d 100644
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-            
-  <div class="section" id="pair-style-bop-command">
-<span id="index-0"></span><h1>pair_style bop command<a class="headerlink" href="#pair-style-bop-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style bop keyword ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>zero or more keywords may be appended</li>
-<li>keyword = <em>save</em></li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>save = pre-compute and save some values
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style bop
+
+
+<HR>
+
+<H3>pair_style bop command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style bop keyword ... 
+</PRE>
+<LI>zero or more keywords may be appended 
+
+<LI>keyword = <I>save</I> 
+
+<PRE>  save = pre-compute and save some values 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style bop 
 pair_coeff * * ../potentials/CdTe_bop Cd Te
 pair_style bop save
 pair_coeff * * ../potentials/CdTe.bop.table Cd Te Te
-comm_modify cutoff 14.70
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>bop</em> pair style computes Bond-Order Potentials (BOP) based on
+comm_modify cutoff 14.70 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>bop</I> pair style computes Bond-Order Potentials (BOP) based on
 quantum mechanical theory incorporating both sigma and pi bondings.
 By analytically deriving the BOP from quantum mechanical theory its
 transferability to different phases can approach that of quantum
 mechanical methods.  This potential is similar to the original BOP
-developed by Pettifor (<span class="xref std std-ref">Pettifor_1</span>,
-<span class="xref std std-ref">Pettifor_2</span>, <span class="xref std std-ref">Pettifor_3</span>) and later updated
-by Murdick, Zhou, and Ward (<a class="reference internal" href="#murdick"><span>Murdick</span></a>, <a class="reference internal" href="#ward"><span>Ward</span></a>).
+developed by Pettifor (<A HREF = "#Pettifor_1">Pettifor_1</A>,
+<A HREF = "#Pettifor_2">Pettifor_2</A>, <A HREF = "#Pettifor_3">Pettifor_3</A>) and later updated
+by Murdick, Zhou, and Ward (<A HREF = "#Murdick">Murdick</A>, <A HREF = "#Ward">Ward</A>).
 Currently, BOP potential files for these systems are provided with
 LAMMPS: AlCu, CCu, CdTe, CdTeSe, CdZnTe, CuH, GaAs.  A sysstem with
 only a subset of these elements, including a single element (e.g. C or
 Cu or Al or Ga or Zn or CdZn), can also be modeled by using the
 appropriate alloy file and assigning all atom types to the
 singleelement or subset of elements via the pair_coeff command, as
-discussed below.</p>
-<p>The BOP potential consists of three terms:</p>
-<img alt="_images/pair_bop.jpg" class="align-center" src="_images/pair_bop.jpg" />
-<p>where phi_ij(r_ij) is a short-range two-body function representing the
+discussed below.
+</P>
+<P>The BOP potential consists of three terms:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_bop.jpg">
+</CENTER>
+<P>where phi_ij(r_ij) is a short-range two-body function representing the
 repulsion between a pair of ion cores, beta_(sigma,ij)(r_ij) and
 beta_(sigma,ij)(r_ij) are respectively sigma and pi bond ingtegrals,
 THETA_(sigma,ij) and THETA_(pi,ij) are sigma and pi bond-orders, and
-U_prom is the promotion energy for sp-valent systems.</p>
-<p>The detailed formulas for this potential are given in Ward
-(<a class="reference internal" href="#ward"><span>Ward</span></a>); here we provide only a brief description.</p>
-<p>The repulsive energy phi_ij(r_ij) and the bond integrals
+U_prom is the promotion energy for sp-valent systems.
+</P>
+<P>The detailed formulas for this potential are given in Ward
+(<A HREF = "#Ward">Ward</A>); here we provide only a brief description.
+</P>
+<P>The repulsive energy phi_ij(r_ij) and the bond integrals
 beta_(sigma,ij)(r_ij) and beta_(phi,ij)(r_ij) are functions of the
 interatomic distance r_ij between atom i and j.  Each of these
 potentials has a smooth cutoff at a radius of r_(cut,ij).  These
 smooth cutoffs ensure stable behavior at situations with high sampling
-near the cutoff such as melts and surfaces.</p>
-<p>The bond-orders can be viewed as environment-dependent local variables
+near the cutoff such as melts and surfaces.
+</P>
+<P>The bond-orders can be viewed as environment-dependent local variables
 that are ij bond specific.  The maximum value of the sigma bond-order
 (THETA_sigma) is 1, while that of the pi bond-order (THETA_pi) is 2,
 attributing to a maximum value of the total bond-order
 (THETA_sigma+THETA_pi) of 3.  The sigma and pi bond-orders reflect the
 ubiquitous single-, double-, and triple- bond behavior of
 chemistry. Their analytical expressions can be derived from tight-
-binding theory by recursively expanding an inter-site Green&#8217;s function
+binding theory by recursively expanding an inter-site Green's function
 as a continued fraction. To accurately represent the bonding with a
 computationally efficient potential formulation suitable for MD
 simulations, the derived BOP only takes (and retains) the first two
 levels of the recursive representations for both the sigma and the pi
 bond-orders. Bond-order terms can be understood in terms of molecular
 orbital hopping paths based upon the Cyrot-Lackmann theorem
-(<span class="xref std std-ref">Pettifor_1</span>).  The sigma bond-order with a half-full
+(<A HREF = "#Pettifor_1">Pettifor_1</A>).  The sigma bond-order with a half-full
 valence shell is used to interpolate the bond-order expressiont that
 incorporated explicite valance band filling.  This pi bond-order
 expression also contains also contains a three-member ring term that
 allows implementation of an asymmetric density of states, which helps
 to either stabilize or destabilize close-packed structures.  The pi
 bond-order includes hopping paths of length 4.  This enables the
-incorporation of dihedral angles effects.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Note that unlike for other potentials, cutoffs for BOP
+incorporation of dihedral angles effects.
+</P>
+<P>IMPORTANT NOTE: Note that unlike for other potentials, cutoffs for BOP
 potentials are not set in the pair_style or pair_coeff command; they
 are specified in the BOP potential files themselves.  Likewise, the
 BOP potential files list atomic masses; thus you do not need to use
-the <a class="reference internal" href="mass.html"><em>mass</em></a> command to specify them.  Note that for BOP
+the <A HREF = "mass.html">mass</A> command to specify them.  Note that for BOP
 potentials with hydrogen, you will likely want to set the mass of H
 atoms to be 10x or 20x larger to avoid having to use a tiny timestep.
-You can do this by using the <a class="reference internal" href="mass.html"><em>mass</em></a> command after using the
-<code class="xref doc docutils literal"><span class="pre">pair_coeff</span></code> command to read the BOP potential
-file.</p>
-</div>
-<p>One option can be specified as a keyword with the pair_style command.</p>
-<p>The <em>save</em> keyword gives you the option to calculate in advance and
+You can do this by using the <A HREF = "mass.html">mass</A> command after using the
+<A HREF = "doc/pair_coeff.html">pair_coeff</A> command to read the BOP potential
+file.
+</P>
+<P>One option can be specified as a keyword with the pair_style command.
+</P>
+<P>The <I>save</I> keyword gives you the option to calculate in advance and
 store a set of distances, angles, and derivatives of angles.  The
 default is to not do this, but to calculate them on-the-fly each time
 they are needed.  The former may be faster, but takes more memory.
 The latter requires less memory, but may be slower.  It is best to
 test this option to optimize the speed of BOP for your particular
-system configuration.</p>
-<hr class="docutils" />
-<p>Only a single pair_coeff command is used with the <em>bop</em> style which
+system configuration.
+</P>
+<HR>
+
+<P>Only a single pair_coeff command is used with the <I>bop</I> style which
 specifies a BOP potential file, with parameters for all needed
 elements.  These are mapped to LAMMPS atom types by specifying
 N additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:</p>
-<ul class="simple">
-<li>filename</li>
-<li>N element names = mapping of BOP elements to atom types</li>
-</ul>
-<p>As an example, imagine the CdTe.bop file has BOP values for Cd
+where N is the number of LAMMPS atom types:
+</P>
+<UL><LI>filename
+<LI>N element names = mapping of BOP elements to atom types 
+</UL>
+<P>As an example, imagine the CdTe.bop file has BOP values for Cd
 and Te.  If your LAMMPS simulation has 4 atoms types and you want the
 1st 3 to be Cd, and the 4th to be Te, you would use the following
-pair_coeff command:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * CdTe Cd Cd Cd Te
-</pre></div>
-</div>
-<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+pair_coeff command:
+</P>
+<PRE>pair_coeff * * CdTe Cd Cd Cd Te 
+</PRE>
+<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The first three Cd arguments map LAMMPS atom types 1,2,3 to the Cd
 element in the BOP file.  The final Te argument maps LAMMPS atom type
-4 to the Te element in the BOP file.</p>
-<p>BOP files in the <em>potentials</em> directory of the LAMMPS distribution
-have a &#8221;.bop&#8221; suffix.  The potentials are in tabulated form containing
+4 to the Te element in the BOP file.
+</P>
+<P>BOP files in the <I>potentials</I> directory of the LAMMPS distribution
+have a ".bop" suffix.  The potentials are in tabulated form containing 
 pre-tabulated pair functions for phi_ij(r_ij), beta_(sigma,ij)(r_ij),
-and beta_pi,ij)(r_ij).</p>
-<p>The parameters/coefficients format for the different kinds of BOP
+and beta_pi,ij)(r_ij).
+</P>
+<P>The parameters/coefficients format for the different kinds of BOP
 files are given below with variables matching the formulation of Ward
-(<a class="reference internal" href="#ward"><span>Ward</span></a>) and Zhou (<a class="reference internal" href="pair_polymorphic.html#zhou"><span>Zhou</span></a>). Each header line containing a
-&#8221;:&#8221; is preceded by a blank line.</p>
-<hr class="docutils" />
-<p><strong>No angular table file format</strong>:</p>
-<p>The parameters/coefficients format for the BOP potentials input file
+(<A HREF = "#Ward">Ward</A>) and Zhou (<A HREF = "#Zhou">Zhou</A>). Each header line containing a
+":" is preceded by a blank line.
+</P>
+<HR>
+
+<P><B>No angular table file format</B>:
+</P>
+<P>The parameters/coefficients format for the BOP potentials input file
 containing pre-tabulated functions of g is given below with variables
-matching the formulation of Ward (<a class="reference internal" href="#ward"><span>Ward</span></a>).  This format also
-assumes the angular functions have the formulation of (<a class="reference internal" href="#ward"><span>Ward</span></a>).</p>
-<ul class="simple">
-<li>Line 1: # elements N</li>
-</ul>
-<p>The first line is followed by N lines containing the atomic
-number, mass, and element symbol of each element.</p>
-<p>Following the definition of the elements several global variables for
-the tabulated functions are given.</p>
-<ul class="simple">
-<li>Line 1: nr, nBOt (nr is the number of divisions the radius is broken
-into for function tables and MUST be a factor of 5; nBOt is the number
-of divisions for the tabulated values of THETA_(S,ij)</li>
-<li>Line 2: delta_1-delta_7 (if all are not used in the particular</li>
-<li>formulation, set unused values to 0.0)</li>
-</ul>
-<p>Following this N lines for e_1-e_N containing p_pi.</p>
-<ul class="simple">
-<li>Line 3: p_pi (for e_1)</li>
-<li>Line 4: p_pi (for e_2 and continues to e_N)</li>
-</ul>
-<p>The next section contains several pair constants for the number of
-interaction types e_i-e_j, with i=1-&gt;N, j=i-&gt;N</p>
-<ul class="simple">
-<li>Line 1: r_cut (for e_1-e_1 interactions)</li>
-<li>Line 2: c_sigma, a_sigma, c_pi, a_pi</li>
-<li>Line 3: delta_sigma, delta_pi</li>
-<li>Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of
-the previous section but is interaction type dependent)</li>
-</ul>
-<p>The next section contains a line for each three body interaction type
-e_j-e_i-e_k with i=0-&gt;N, j=0-&gt;N, k=j-&gt;N</p>
-<ul class="simple">
-<li>Line 1: g_(sigma0), g_(sigma1), g_(sigma2) (These are coefficients for
-g_(sigma,jik)(THETA_ijk) for e_1-e_1-e_1 interaction. <a class="reference internal" href="#ward"><span>Ward</span></a>
-contains the full expressions for the constants as functions of
-b_(sigma,ijk), p_(sigma,ijk), u_(sigma,ijk))</li>
-<li>Line 2: g_(sigma0), g_(sigma1), g_(sigma2) (for e_1-e_1-e_2)</li>
-</ul>
-<p>The next section contains a block for each interaction type for the
-phi_ij(r_ij).  Each block has nr entries with 5 entries per line.</p>
-<ul class="simple">
-<li>Line 1: phi(r1), phi(r2), phi(r3), phi(r4), phi(r5) (for the e_1-e_1
-interaction type)</li>
-<li>Line 2: phi(r6), phi(r7), phi(r8), phi(r9), phi(r10) (this continues
-until nr)</li>
-<li>...</li>
-<li>Line nr/5_1: phi(r1), phi(r2), phi(r3), phi(r4), phi(r5), (for the
-e_1-e_1 interaction type)</li>
-</ul>
-<p>The next section contains a block for each interaction type for the
-beta_(sigma,ij)(r_ij).  Each block has nr entries with 5 entries per
-line.</p>
-<ul class="simple">
-<li>Line 1: beta_sigma(r1), beta_sigma(r2), beta_sigma(r3), beta_sigma(r4),
-beta_sigma(r5) (for the e_1-e_1 interaction type)</li>
-<li>Line 2: beta_sigma(r6), beta_sigma(r7), beta_sigma(r8), beta_sigma(r9),
-beta_sigma(r10) (this continues until nr)</li>
-<li>...</li>
-<li>Line nr/5+1: beta_sigma(r1), beta_sigma(r2), beta_sigma(r3),
-beta_sigma(r4), beta_sigma(r5) (for the e_1-e_2 interaction type)</li>
-</ul>
-<p>The next section contains a block for each interaction type for
-beta_(pi,ij)(r_ij).  Each block has nr entries with 5 entries per line.</p>
-<ul class="simple">
-<li>Line 1: beta_pi(r1), beta_pi(r2), beta_pi(r3), beta_pi(r4), beta_pi(r5)
-(for the e_1-e_1 interaction type)</li>
-<li>Line 2: beta_pi(r6), beta_pi(r7), beta_pi(r8), beta_pi(r9),
-beta_pi(r10) (this continues until nr)</li>
-<li>...</li>
-<li>Line nr/5+1: beta_pi(r1), beta_pi(r2), beta_pi(r3), beta_pi(r4),
-beta_pi(r5) (for the e_1-e_2 interaction type)</li>
-</ul>
-<p>The next section contains a block for each interaction type for the
-THETA_(S,ij)((THETA_(sigma,ij))^(1/2), f_(sigma,ij)).  Each block has
-nBOt entries with 5 entries per line.</p>
-<ul class="simple">
-<li>Line 1: THETA_(S,ij)(r1), THETA_(S,ij)(r2), THETA_(S,ij)(r3),
-THETA_(S,ij)(r4), THETA_(S,ij)(r5) (for the e_1-e_2 interaction type)</li>
-<li>Line 2: THETA_(S,ij)(r6), THETA_(S,ij)(r7), THETA_(S,ij)(r8),
-THETA_(S,ij)(r9), THETA_(S,ij)(r10) (this continues until nBOt)</li>
-<li>...</li>
-<li>Line nBOt/5+1: THETA_(S,ij)(r1), THETA_(S,ij)(r2), THETA_(S,ij)(r3),
-THETA_(S,ij)(r4), THETA_(S,ij)(r5) (for the e_1-e_2 interaction type)</li>
-</ul>
-<p>The next section contains a block of N lines for e_1-e_N</p>
-<ul class="simple">
-<li>Line 1: delta^mu (for e_1)</li>
-<li>Line 2: delta^mu (for e_2 and repeats to e_N)</li>
-</ul>
-<p>The last section contains more constants for e_i-e_j interactions with
-i=0-&gt;N, j=i-&gt;N</p>
-<ul class="simple">
-<li>Line 1: (A_ij)^(mu*nu) (for e1-e1)</li>
-<li>Line 2: (A_ij)^(mu*nu) (for e1-e2 and repeats as above)</li>
-</ul>
-<hr class="docutils" />
-<p><strong>Angular spline table file format</strong>:</p>
-<p>The parameters/coefficients format for the BOP potentials input file
+matching the formulation of Ward (<A HREF = "#Ward">Ward</A>).  This format also
+assumes the angular functions have the formulation of (<A HREF = "#Ward">Ward</A>).
+</P>
+<UL><LI>Line 1: # elements N 
+</UL>
+<P>The first line is followed by N lines containing the atomic 
+number, mass, and element symbol of each element.
+</P>
+<P>Following the definition of the elements several global variables for 
+the tabulated functions are given.
+</P>
+<UL><LI>Line 1: nr, nBOt (nr is the number of divisions the radius is broken 
+into for function tables and MUST be a factor of 5; nBOt is the number 
+of divisions for the tabulated values of THETA_(S,ij) 
+
+<LI>Line 2: delta_1-delta_7 (if all are not used in the particular  
+
+<LI>formulation, set unused values to 0.0) 
+</UL>
+<P>Following this N lines for e_1-e_N containing p_pi.
+</P>
+<UL><LI>Line 3: p_pi (for e_1)
+<LI>Line 4: p_pi (for e_2 and continues to e_N) 
+</UL>
+<P>The next section contains several pair constants for the number of 
+interaction types e_i-e_j, with i=1->N, j=i->N
+</P>
+<UL><LI>Line 1: r_cut (for e_1-e_1 interactions) 
+
+<LI>Line 2: c_sigma, a_sigma, c_pi, a_pi 
+
+<LI>Line 3: delta_sigma, delta_pi 
+
+<LI>Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of 
+the previous section but is interaction type dependent) 
+</UL>
+<P>The next section contains a line for each three body interaction type 
+e_j-e_i-e_k with i=0->N, j=0->N, k=j->N
+</P>
+<UL><LI>Line 1: g_(sigma0), g_(sigma1), g_(sigma2) (These are coefficients for 
+g_(sigma,jik)(THETA_ijk) for e_1-e_1-e_1 interaction. <A HREF = "#Ward">Ward</A> 
+contains the full expressions for the constants as functions of 
+b_(sigma,ijk), p_(sigma,ijk), u_(sigma,ijk)) 
+
+<LI>Line 2: g_(sigma0), g_(sigma1), g_(sigma2) (for e_1-e_1-e_2) 
+</UL>
+<P>The next section contains a block for each interaction type for the 
+phi_ij(r_ij).  Each block has nr entries with 5 entries per line.
+</P>
+<UL><LI>Line 1: phi(r1), phi(r2), phi(r3), phi(r4), phi(r5) (for the e_1-e_1 
+interaction type) 
+
+<LI>Line 2: phi(r6), phi(r7), phi(r8), phi(r9), phi(r10) (this continues 
+until nr) 
+
+<LI>... 
+
+<LI>Line nr/5_1: phi(r1), phi(r2), phi(r3), phi(r4), phi(r5), (for the 
+e_1-e_1 interaction type) 
+</UL>
+<P>The next section contains a block for each interaction type for the 
+beta_(sigma,ij)(r_ij).  Each block has nr entries with 5 entries per 
+line.
+</P>
+<UL><LI>Line 1: beta_sigma(r1), beta_sigma(r2), beta_sigma(r3), beta_sigma(r4), 
+beta_sigma(r5) (for the e_1-e_1 interaction type) 
+
+<LI>Line 2: beta_sigma(r6), beta_sigma(r7), beta_sigma(r8), beta_sigma(r9), 
+beta_sigma(r10) (this continues until nr) 
+
+<LI>... 
+
+<LI>Line nr/5+1: beta_sigma(r1), beta_sigma(r2), beta_sigma(r3), 
+beta_sigma(r4), beta_sigma(r5) (for the e_1-e_2 interaction type) 
+</UL>
+<P>The next section contains a block for each interaction type for 
+beta_(pi,ij)(r_ij).  Each block has nr entries with 5 entries per line.
+</P>
+<UL><LI>Line 1: beta_pi(r1), beta_pi(r2), beta_pi(r3), beta_pi(r4), beta_pi(r5) 
+(for the e_1-e_1 interaction type) 
+
+<LI>Line 2: beta_pi(r6), beta_pi(r7), beta_pi(r8), beta_pi(r9), 
+beta_pi(r10) (this continues until nr) 
+
+<LI>... 
+
+<LI>Line nr/5+1: beta_pi(r1), beta_pi(r2), beta_pi(r3), beta_pi(r4), 
+beta_pi(r5) (for the e_1-e_2 interaction type) 
+</UL>
+<P>The next section contains a block for each interaction type for the 
+THETA_(S,ij)((THETA_(sigma,ij))^(1/2), f_(sigma,ij)).  Each block has 
+nBOt entries with 5 entries per line.
+</P>
+<UL><LI>Line 1: THETA_(S,ij)(r1), THETA_(S,ij)(r2), THETA_(S,ij)(r3), 
+THETA_(S,ij)(r4), THETA_(S,ij)(r5) (for the e_1-e_2 interaction type) 
+
+<LI>Line 2: THETA_(S,ij)(r6), THETA_(S,ij)(r7), THETA_(S,ij)(r8), 
+THETA_(S,ij)(r9), THETA_(S,ij)(r10) (this continues until nBOt) 
+
+<LI>... 
+
+<LI>Line nBOt/5+1: THETA_(S,ij)(r1), THETA_(S,ij)(r2), THETA_(S,ij)(r3), 
+THETA_(S,ij)(r4), THETA_(S,ij)(r5) (for the e_1-e_2 interaction type) 
+</UL>
+<P>The next section contains a block of N lines for e_1-e_N
+</P>
+<UL><LI>Line 1: delta^mu (for e_1)
+<LI>Line 2: delta^mu (for e_2 and repeats to e_N) 
+</UL>
+<P>The last section contains more constants for e_i-e_j interactions with 
+i=0->N, j=i->N
+</P>
+<UL><LI>Line 1: (A_ij)^(mu*nu) (for e1-e1)
+<LI>Line 2: (A_ij)^(mu*nu) (for e1-e2 and repeats as above) 
+</UL>
+<HR>
+
+<P><B>Angular spline table file format</B>:
+</P>
+<P>The parameters/coefficients format for the BOP potentials input file
 containing pre-tabulated functions of g is given below with variables
-matching the formulation of Ward (<a class="reference internal" href="#ward"><span>Ward</span></a>).  This format also
-assumes the angular functions have the formulation of (<a class="reference internal" href="pair_polymorphic.html#zhou"><span>Zhou</span></a>).</p>
-<ul class="simple">
-<li>Line 1: # elements N</li>
-</ul>
-<p>The first line is followed by N lines containing the atomic
-number, mass, and element symbol of each element.</p>
-<p>Following the definition of the elements several global variables for
-the tabulated functions are given.</p>
-<ul class="simple">
-<li>Line 1: nr, ntheta, nBOt (nr is the number of divisions the radius is broken
+matching the formulation of Ward (<A HREF = "#Ward">Ward</A>).  This format also
+assumes the angular functions have the formulation of (<A HREF = "#Zhou">Zhou</A>).
+</P>
+<UL><LI>Line 1: # elements N 
+</UL>
+<P>The first line is followed by N lines containing the atomic 
+number, mass, and element symbol of each element.
+</P>
+<P>Following the definition of the elements several global variables for 
+the tabulated functions are given.
+</P>
+<UL><LI>Line 1: nr, ntheta, nBOt (nr is the number of divisions the radius is broken 
 into for function tables and MUST be a factor of 5; ntheta is the power of the
-power of the spline used to fit the angular function; nBOt is the number
-of divisions for the tabulated values of THETA_(S,ij)</li>
-<li>Line 2: delta_1-delta_7 (if all are not used in the particular</li>
-<li>formulation, set unused values to 0.0)</li>
-</ul>
-<p>Following this N lines for e_1-e_N containing p_pi.</p>
-<ul class="simple">
-<li>Line 3: p_pi (for e_1)</li>
-<li>Line 4: p_pi (for e_2 and continues to e_N)</li>
-</ul>
-<p>The next section contains several pair constants for the number of
-interaction types e_i-e_j, with i=1-&gt;N, j=i-&gt;N</p>
-<ul class="simple">
-<li>Line 1: r_cut (for e_1-e_1 interactions)</li>
-<li>Line 2: c_sigma, a_sigma, c_pi, a_pi</li>
-<li>Line 3: delta_sigma, delta_pi</li>
-<li>Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of
-the previous section but is interaction type dependent)</li>
-</ul>
-<p>The next section contains a line for each three body interaction type
-e_j-e_i-e_k with i=0-&gt;N, j=0-&gt;N, k=j-&gt;N</p>
-<ul class="simple">
-<li>Line 1: g0, g1, g2... (These are coefficients for the angular spline
+power of the spline used to fit the angular function; nBOt is the number 
+of divisions for the tabulated values of THETA_(S,ij) 
+
+<LI>Line 2: delta_1-delta_7 (if all are not used in the particular  
+
+<LI>formulation, set unused values to 0.0) 
+</UL>
+<P>Following this N lines for e_1-e_N containing p_pi.
+</P>
+<UL><LI>Line 3: p_pi (for e_1)
+<LI>Line 4: p_pi (for e_2 and continues to e_N) 
+</UL>
+<P>The next section contains several pair constants for the number of 
+interaction types e_i-e_j, with i=1->N, j=i->N
+</P>
+<UL><LI>Line 1: r_cut (for e_1-e_1 interactions) 
+
+<LI>Line 2: c_sigma, a_sigma, c_pi, a_pi 
+
+<LI>Line 3: delta_sigma, delta_pi 
+
+<LI>Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of 
+the previous section but is interaction type dependent) 
+</UL>
+<P>The next section contains a line for each three body interaction type 
+e_j-e_i-e_k with i=0->N, j=0->N, k=j->N
+</P>
+<LI>Line 1: g0, g1, g2... (These are coefficients for the angular spline
 of the g_(sigma,jik)(THETA_ijk) for e_1-e_1-e_1 interaction.  The
 function can contain up to 10 term thus 10 constants.  The first line
 can contain up to five constants.  If the spline has more than five
 terms the second line will contain the remaining constants The
 following lines will then contain the constants for the remainaing g0,
 g1, g2... (for e_1-e_1-e_2) and the other three body
-interactions</li>
-</ul>
-<p>The rest of the table has the same structure as the previous section
-(see above).</p>
-<hr class="docutils" />
-<p><strong>Angular no-spline table file format</strong>:</p>
-<p>The parameters/coefficients format for the BOP potentials input file
+interactions 
+</UL>
+<P>The rest of the table has the same structure as the previous section
+(see above).
+</P>
+<HR>
+
+<P><B>Angular no-spline table file format</B>:
+</P>
+<P>The parameters/coefficients format for the BOP potentials input file
 containing pre-tabulated functions of g is given below with variables
-matching the formulation of Ward (<a class="reference internal" href="#ward"><span>Ward</span></a>).  This format also
-assumes the angular functions have the formulation of (<a class="reference internal" href="pair_polymorphic.html#zhou"><span>Zhou</span></a>).</p>
-<ul class="simple">
-<li>Line 1: # elements N</li>
-</ul>
-<p>The first two lines are followed by N lines containing the atomic
-number, mass, and element symbol of each element.</p>
-<p>Following the definition of the elements several global variables for
-the tabulated functions are given.</p>
-<ul class="simple">
-<li>Line 1: nr, ntheta, nBOt (nr is the number of divisions the radius is broken
+matching the formulation of Ward (<A HREF = "#Ward">Ward</A>).  This format also
+assumes the angular functions have the formulation of (<A HREF = "#Zhou">Zhou</A>).
+</P>
+<UL><LI>Line 1: # elements N 
+</UL>
+<P>The first two lines are followed by N lines containing the atomic 
+number, mass, and element symbol of each element.
+</P>
+<P>Following the definition of the elements several global variables for 
+the tabulated functions are given.
+</P>
+<UL><LI>Line 1: nr, ntheta, nBOt (nr is the number of divisions the radius is broken 
 into for function tables and MUST be a factor of 5; ntheta is the number of
-divisions for the tabulated values of the g angular function; nBOt is the number
-of divisions for the tabulated values of THETA_(S,ij)</li>
-<li>Line 2: delta_1-delta_7 (if all are not used in the particular</li>
-<li>formulation, set unused values to 0.0)</li>
-</ul>
-<p>Following this N lines for e_1-e_N containing p_pi.</p>
-<ul class="simple">
-<li>Line 3: p_pi (for e_1)</li>
-<li>Line 4: p_pi (for e_2 and continues to e_N)</li>
-</ul>
-<p>The next section contains several pair constants for the number of
-interaction types e_i-e_j, with i=1-&gt;N, j=i-&gt;N</p>
-<ul class="simple">
-<li>Line 1: r_cut (for e_1-e_1 interactions)</li>
-<li>Line 2: c_sigma, a_sigma, c_pi, a_pi</li>
-<li>Line 3: delta_sigma, delta_pi</li>
-<li>Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of
-the previous section but is interaction type dependent)</li>
-</ul>
-<p>The next section contains a line for each three body interaction type
-e_j-e_i-e_k with i=0-&gt;N, j=0-&gt;N, k=j-&gt;N</p>
-<ul class="simple">
-<li>Line 1: g(theta1), g(theta2), g(theta3), g(theta4), g(theta5) (for the e_1-e_1-e_1
-interaction type)</li>
-<li>Line 2: g(theta6), g(theta7), g(theta8), g(theta9), g(theta10) (this continues
-until ntheta)</li>
-<li>...</li>
-<li>Line ntheta/5+1: g(theta1), g(theta2), g(theta3), g(theta4), g(theta5), (for the
-e_1-e_1-e_2 interaction type)</li>
-</ul>
-<p>The rest of the table has the same structure as the previous section (see above).</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table tail correction, restart</strong>:</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-mix, shift, table, and tail options.</p>
-<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files.  Thus, you
+divisions for the tabulated values of the g angular function; nBOt is the number 
+of divisions for the tabulated values of THETA_(S,ij) 
+
+<LI>Line 2: delta_1-delta_7 (if all are not used in the particular  
+
+<LI>formulation, set unused values to 0.0) 
+</UL>
+<P>Following this N lines for e_1-e_N containing p_pi.
+</P>
+<UL><LI>Line 3: p_pi (for e_1)
+<LI>Line 4: p_pi (for e_2 and continues to e_N) 
+</UL>
+<P>The next section contains several pair constants for the number of 
+interaction types e_i-e_j, with i=1->N, j=i->N
+</P>
+<UL><LI>Line 1: r_cut (for e_1-e_1 interactions) 
+
+<LI>Line 2: c_sigma, a_sigma, c_pi, a_pi 
+
+<LI>Line 3: delta_sigma, delta_pi 
+
+<LI>Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of 
+the previous section but is interaction type dependent) 
+</UL>
+<P>The next section contains a line for each three body interaction type 
+e_j-e_i-e_k with i=0->N, j=0->N, k=j->N
+</P>
+<UL><LI>Line 1: g(theta1), g(theta2), g(theta3), g(theta4), g(theta5) (for the e_1-e_1-e_1
+interaction type) 
+
+<LI>Line 2: g(theta6), g(theta7), g(theta8), g(theta9), g(theta10) (this continues 
+until ntheta) 
+
+<LI>... 
+
+<LI>Line ntheta/5+1: g(theta1), g(theta2), g(theta3), g(theta4), g(theta5), (for the 
+e_1-e_1-e_2 interaction type) 
+</UL>
+<P>The rest of the table has the same structure as the previous section (see above).
+</P>
+<HR>
+
+<P><B>Mixing, shift, table tail correction, restart</B>:
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+mix, shift, table, and tail options.
+</P>
+<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
+files</A>, since it is stored in potential files.  Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>These pair styles are part of the MANYBODY package.  They are only
-enabled if LAMMPS was built with that package (which it is by default).
-See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more
-info.</p>
-<p>These pair potentials require the <a class="reference internal" href="newton.html"><em>newtion</em></a> setting to be
-&#8220;on&#8221; for pair interactions.</p>
-<p>The CdTe.bop and GaAs.bop potential files provided with LAMMPS (see the
-potentials directory) are parameterized for metal <a class="reference internal" href="units.html"><em>units</em></a>.
-You can use the BOP potential with any LAMMPS units, but you would need
-to create your own BOP potential file with coefficients listed in the
-appropriate units if your simulation does not use &#8220;metal&#8221; units.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>non-tabulated potential file, a_0 is non-zero.</p>
-<hr class="docutils" />
-<p id="pettofor-1"><strong>(Pettifor_1)</strong> D.G. Pettifor and I.I. Oleinik, Phys. Rev. B, 59, 8487
-(1999).</p>
-<p id="pettofor-2"><strong>(Pettifor_2)</strong> D.G. Pettifor and I.I. Oleinik, Phys. Rev. Lett., 84,
-4124 (2000).</p>
-<p id="pettofor-3"><strong>(Pettifor_3)</strong> D.G. Pettifor and I.I. Oleinik, Phys. Rev. B, 65, 172103
-(2002).</p>
-<p id="murdick"><strong>(Murdick)</strong> D.A. Murdick, X.W. Zhou, H.N.G. Wadley, D. Nguyen-Manh, R.
-Drautz, and D.G. Pettifor, Phys. Rev. B, 73, 45206 (2006).</p>
-<p id="ward"><strong>(Ward)</strong> D.K. Ward, X.W. Zhou, B.M. Wong, F.P. Doty, and J.A.
-Zimmerman, Phys. Rev. B, 85,115206 (2012).</p>
-<p id="zhou"><strong>(Zhou)</strong> X.W. Zhou, D.K. Ward, M. Foster (TBP).</p>
-</div>
-</div>
+script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
 
+<P><B>Restrictions:</B>
+</P>
+<P>These pair styles are part of the MANYBODY package.  They are only 
+enabled if LAMMPS was built with that package (which it is by default).  
+See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more 
+info.
+</P>
+<P>These pair potentials require the <A HREF = "newton.html">newtion</A> setting to be 
+"on" for pair interactions.
+</P>
+<P>The CdTe.bop and GaAs.bop potential files provided with LAMMPS (see the 
+potentials directory) are parameterized for metal <A HREF = "units.html">units</A>.  
+You can use the BOP potential with any LAMMPS units, but you would need 
+to create your own BOP potential file with coefficients listed in the 
+appropriate units if your simulation does not use "metal" units.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>non-tabulated potential file, a_0 is non-zero.
+</P>
+<HR>
 
-           </div>
-          </div>
-          <footer>
-  
+<A NAME = "Pettofor_1"></A>
 
-  <hr/>
+<P><B>(Pettifor_1)</B> D.G. Pettifor and I.I. Oleinik, Phys. Rev. B, 59, 8487 
+(1999).
+</P>
+<A NAME = "Pettofor_2"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+<P><B>(Pettifor_2)</B> D.G. Pettifor and I.I. Oleinik, Phys. Rev. Lett., 84, 
+4124 (2000).
+</P>
+<A NAME = "Pettofor_3"></A>
 
-</footer>
+<P><B>(Pettifor_3)</B> D.G. Pettifor and I.I. Oleinik, Phys. Rev. B, 65, 172103 
+(2002).
+</P>
+<A NAME = "Murdick"></A>
 
-        </div>
-      </div>
+<P><B>(Murdick)</B> D.A. Murdick, X.W. Zhou, H.N.G. Wadley, D. Nguyen-Manh, R. 
+Drautz, and D.G. Pettifor, Phys. Rev. B, 73, 45206 (2006).
+</P>
+<A NAME = "Ward"></A>
 
-    </section>
+<P><B>(Ward)</B> D.K. Ward, X.W. Zhou, B.M. Wong, F.P. Doty, and J.A. 
+Zimmerman, Phys. Rev. B, 85,115206 (2012).
+</P>
+<A NAME = "Zhou"></A>
 
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-  
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-            
-  <div class="section" id="pair-style-born-command">
-<span id="index-0"></span><h1>pair_style born command<a class="headerlink" href="#pair-style-born-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-born-omp-command">
-<h1>pair_style born/omp command<a class="headerlink" href="#pair-style-born-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-born-gpu-command">
-<h1>pair_style born/gpu command<a class="headerlink" href="#pair-style-born-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-born-coul-long-command">
-<h1>pair_style born/coul/long command<a class="headerlink" href="#pair-style-born-coul-long-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-born-coul-long-cs-command">
-<h1>pair_style born/coul/long/cs command<a class="headerlink" href="#pair-style-born-coul-long-cs-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-born-coul-long-cuda-command">
-<h1>pair_style born/coul/long/cuda command<a class="headerlink" href="#pair-style-born-coul-long-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-born-coul-long-gpu-command">
-<h1>pair_style born/coul/long/gpu command<a class="headerlink" href="#pair-style-born-coul-long-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-born-coul-long-omp-command">
-<h1>pair_style born/coul/long/omp command<a class="headerlink" href="#pair-style-born-coul-long-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-born-coul-msm-command">
-<h1>pair_style born/coul/msm command<a class="headerlink" href="#pair-style-born-coul-msm-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-born-coul-msm-omp-command">
-<h1>pair_style born/coul/msm/omp command<a class="headerlink" href="#pair-style-born-coul-msm-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-born-coul-wolf-command">
-<h1>pair_style born/coul/wolf command<a class="headerlink" href="#pair-style-born-coul-wolf-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-born-coul-wolf-gpu-command">
-<h1>pair_style born/coul/wolf/gpu command<a class="headerlink" href="#pair-style-born-coul-wolf-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-born-coul-wolf-omp-command">
-<h1>pair_style born/coul/wolf/omp command<a class="headerlink" href="#pair-style-born-coul-wolf-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style style args
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>born</em> or <em>born/coul/long</em> or <em>born/coul/long/cs</em> or <em>born/coul/msm</em> or <em>born/coul/wolf</em></li>
-<li>args = list of arguments for a particular style</li>
-</ul>
-<pre class="literal-block">
-<em>born</em> args = cutoff
+
+
+<HR>
+
+<H3>pair_style born command 
+</H3>
+<H3>pair_style born/omp command 
+</H3>
+<H3>pair_style born/gpu command 
+</H3>
+<H3>pair_style born/coul/long command 
+</H3>
+<H3>pair_style born/coul/long/cs command 
+</H3>
+<H3>pair_style born/coul/long/cuda command 
+</H3>
+<H3>pair_style born/coul/long/gpu command 
+</H3>
+<H3>pair_style born/coul/long/omp command 
+</H3>
+<H3>pair_style born/coul/msm command 
+</H3>
+<H3>pair_style born/coul/msm/omp command 
+</H3>
+<H3>pair_style born/coul/wolf command 
+</H3>
+<H3>pair_style born/coul/wolf/gpu command 
+</H3>
+<H3>pair_style born/coul/wolf/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style style args 
+</PRE>
+<UL><LI>style = <I>born</I> or <I>born/coul/long</I> or <I>born/coul/long/cs</I> or <I>born/coul/msm</I> or <I>born/coul/wolf</I>
+<LI>args = list of arguments for a particular style 
+</UL>
+<PRE>  <I>born</I> args = cutoff
     cutoff = global cutoff for non-Coulombic interactions (distance units)
-  <em>born/coul/long</em> or <em>born/coul/long/cs</em> args = cutoff (cutoff2)
+  <I>born/coul/long</I> or <I>born/coul/long/cs</I> args = cutoff (cutoff2)
     cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>born/coul/msm</em> args = cutoff (cutoff2)
+  <I>born/coul/msm</I> args = cutoff (cutoff2)
     cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>born/coul/wolf</em> args = alpha cutoff (cutoff2)
+  <I>born/coul/wolf</I> args = alpha cutoff (cutoff2)
     alpha = damping parameter (inverse distance units)
     cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style born 10.0
+    cutoff2 = global cutoff for Coulombic (optional) (distance units) 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style born 10.0
 pair_coeff * * 6.08 0.317 2.340 24.18 11.51
-pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style born/coul/long 10.0
+pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 
+</PRE>
+<PRE>pair_style born/coul/long 10.0
 pair_style born/coul/long/cs 10.0
 pair_style born/coul/long 10.0 8.0
 pair_style born/coul/long/cs 10.0 8.0
 pair_coeff * * 6.08 0.317 2.340 24.18 11.51
-pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style born/coul/msm 10.0
+pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 
+</PRE>
+<PRE>pair_style born/coul/msm 10.0
 pair_style born/coul/msm 10.0 8.0
 pair_coeff * * 6.08 0.317 2.340 24.18 11.51
-pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style born/coul/wolf 0.25 10.0
+pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 
+</PRE>
+<PRE>pair_style born/coul/wolf 0.25 10.0
 pair_style born/coul/wolf 0.25 10.0 9.0
 pair_coeff * * 6.08 0.317 2.340 24.18 11.51
-pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>born</em> style computes the Born-Mayer-Huggins or Tosi/Fumi
-potential described in <a class="reference internal" href="#fumitosi"><span>(Fumi and Tosi)</span></a>, given by</p>
-<img alt="_images/pair_born.jpg" class="align-center" src="_images/pair_born.jpg" />
-<p>where sigma is an interaction-dependent length parameter, rho is an
-ionic-pair dependent length parameter, and Rc is the cutoff.</p>
-<p>The styles with <em>coul/long</em> or <em>coul/msm</em> add a Coulombic term as
-described for the <a class="reference internal" href="pair_lj.html"><em>lj/cut</em></a> pair styles.  An additional
+pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>born</I> style computes the Born-Mayer-Huggins or Tosi/Fumi
+potential described in <A HREF = "#FumiTosi">(Fumi and Tosi)</A>, given by
+</P>
+<CENTER><IMG SRC = "Eqs/pair_born.jpg">
+</CENTER>
+<P>where sigma is an interaction-dependent length parameter, rho is an
+ionic-pair dependent length parameter, and Rc is the cutoff.
+</P>
+<P>The styles with <I>coul/long</I> or <I>coul/msm</I> add a Coulombic term as
+described for the <A HREF = "pair_lj.html">lj/cut</A> pair styles.  An additional
 damping factor is applied to the Coulombic term so it can be used in
-conjunction with the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command and its
-<em>ewald</em> or <em>pppm</em> of <em>msm</em> option.  The Coulombic cutoff specified for
+conjunction with the <A HREF = "kspace_style.html">kspace_style</A> command and its
+<I>ewald</I> or <I>pppm</I> of <I>msm</I> option.  The Coulombic cutoff specified for
 this style means that pairwise interactions within this distance are
 computed directly; interactions outside that distance are computed in
-reciprocal space.</p>
-<p>If one cutoff is specified for the <em>born/coul/long</em> and
-<em>born/coul/msm</em> style, it is used for both the A,C,D and Coulombic
+reciprocal space.
+</P>
+<P>If one cutoff is specified for the <I>born/coul/long</I> and
+<I>born/coul/msm</I> style, it is used for both the A,C,D and Coulombic
 terms.  If two cutoffs are specified, the first is used as the cutoff
 for the A,C,D terms, and the second is the cutoff for the Coulombic
-term.</p>
-<p>The <em>born/coul/wolf</em> style adds a Coulombic term as described for the
-Wolf potential in the <a class="reference internal" href="pair_coul.html"><em>coul/wolf</em></a> pair style.</p>
-<p>Style <em>born/coul/long/cs</em> is identical to <em>born/coul/long</em> except that
-a term is added for the <a class="reference internal" href="Section_howto.html#howto-25"><span>core/shell model</span></a>
+term.
+</P>
+<P>The <I>born/coul/wolf</I> style adds a Coulombic term as described for the
+Wolf potential in the <A HREF = "pair_coul.html">coul/wolf</A> pair style.
+</P>
+<P>Style <I>born/coul/long/cs</I> is identical to <I>born/coul/long</I> except that
+a term is added for the <A HREF = "Section_howto.html#howto_25">core/shell model</A>
 to allow charges on core and shell particles to be separated by r =
-0.0.</p>
-<p>Note that these potentials are related to the <a class="reference internal" href="pair_buck.html"><em>Buckingham potential</em></a>.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+0.0.
+</P>
+<P>Note that these potentials are related to the <A HREF = "pair_buck.html">Buckingham
+potential</A>.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands, or by mixing as described below:</p>
-<ul class="simple">
-<li>A (energy units)</li>
-<li>rho (distance units)</li>
-<li>sigma (distance units)</li>
-<li>C (energy units * distance units^6)</li>
-<li>D (energy units * distance units^8)</li>
-<li>cutoff (distance units)</li>
-</ul>
-<p>The second coefficient, rho, must be greater than zero.</p>
-<p>The last coefficient is optional.  If not specified, the global A,C,D
-cutoff specified in the pair_style command is used.</p>
-<p>For <em>born/coul/long</em> and <em>born/coul/wolf</em> no Coulombic cutoff can be
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands, or by mixing as described below:
+</P>
+<UL><LI>A (energy units)
+<LI>rho (distance units)
+<LI>sigma (distance units)
+<LI>C (energy units * distance units^6)
+<LI>D (energy units * distance units^8)
+<LI>cutoff (distance units) 
+</UL>
+<P>The second coefficient, rho, must be greater than zero.
+</P>
+<P>The last coefficient is optional.  If not specified, the global A,C,D
+cutoff specified in the pair_style command is used.
+</P>
+<P>For <I>born/coul/long</I> and <I>born/coul/wolf</I> no Coulombic cutoff can be
 specified for an individual I,J type pair.  All type pairs use the
-same global Coulombic cutoff specified in the pair_style command.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+same global Coulombic cutoff specified in the pair_style command.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>These pair styles do not support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.</p>
-<p>These styles support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>These pair styles do not support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.
+</P>
+<P>These styles support the <A HREF = "pair_modify.html">pair_modify</A> shift option
 for the energy of the exp(), 1/r^6, and 1/r^8 portion of the pair
-interaction.</p>
-<p>The <em>born/coul/long</em> pair style supports the
-<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option ti tabulate the
-short-range portion of the long-range Coulombic interaction.</p>
-<p>These styles support the pair_modify tail option for adding long-range
-tail corrections to energy and pressure.</p>
-<p>Thess styles writes thei information to binary <a class="reference internal" href="restart.html"><em>restart</em></a>
+interaction.
+</P>
+<P>The <I>born/coul/long</I> pair style supports the
+<A HREF = "pair_modify.html">pair_modify</A> table option ti tabulate the
+short-range portion of the long-range Coulombic interaction.
+</P>
+<P>These styles support the pair_modify tail option for adding long-range
+tail corrections to energy and pressure.
+</P>
+<P>Thess styles writes thei information to binary <A HREF = "restart.html">restart</A>
 files, so pair_style and pair_coeff commands do not need to be
-specified in an input script that reads a restart file.</p>
-<p>These styles can only be used via the <em>pair</em> keyword of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not support the <em>inner</em>,
-<em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>The <em>born/coul/long</em> style is part of the KSPACE package.  It is only
+specified in an input script that reads a restart file.
+</P>
+<P>These styles can only be used via the <I>pair</I> keyword of the <A HREF = "run_style.html">run_style
+respa</A> command.  They do not support the <I>inner</I>,
+<I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>The <I>born/coul/long</I> style is part of the KSPACE package.  It is only
 enabled if LAMMPS was built with that package (which it is by
-default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
-for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_buck.html"><em>pair_style buck</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="fumitosi">Fumi and Tosi, J Phys Chem Solids, 25, 31 (1964),
-Fumi and Tosi, J Phys Chem Solids, 25, 45 (1964).</p>
-</div>
-</div>
+default).  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
+for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_buck.html">pair_style buck</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "FumiTosi"></A>
 
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
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-        };
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-      <script type="text/javascript" src="_static/jquery.js"></script>
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-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
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-    <script type="text/javascript" src="_static/js/theme.js"></script>
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\ No newline at end of file
+<P>Fumi and Tosi, J Phys Chem Solids, 25, 31 (1964),
+Fumi and Tosi, J Phys Chem Solids, 25, 45 (1964).
+</P>
+</HTML>
diff --git a/doc/pair_brownian.html b/doc/pair_brownian.html
index d531b614db..be855698da 100644
--- a/doc/pair_brownian.html
+++ b/doc/pair_brownian.html
@@ -1,308 +1,150 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="pair-style-brownian-command">
-<span id="index-0"></span><h1>pair_style brownian command<a class="headerlink" href="#pair-style-brownian-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-brownian-omp-command">
-<h1>pair_style brownian/omp command<a class="headerlink" href="#pair-style-brownian-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-brownian-poly-command">
-<h1>pair_style brownian/poly command<a class="headerlink" href="#pair-style-brownian-poly-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-brownian-poly-omp-command">
-<h1>pair_style brownian/poly/omp command<a class="headerlink" href="#pair-style-brownian-poly-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style style mu flaglog flagfld cutinner cutoff t_target seed flagHI flagVF
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>brownian</em> or <em>brownian/poly</em></li>
-<li>mu = dynamic viscosity (dynamic viscosity units)</li>
-<li>flaglog = 0/1 log terms in the lubrication approximation on/off</li>
-<li>flagfld = 0/1 to include/exclude Fast Lubrication Dynamics effects</li>
-<li>cutinner = inner cutoff distance (distance units)</li>
-<li>cutoff = outer cutoff for interactions (distance units)</li>
-<li>t_target = target temp of the system (temperature units)</li>
-<li>seed = seed for the random number generator (positive integer)</li>
-<li>flagHI (optional) = 0/1 to include/exclude 1/r hydrodynamic interactions</li>
-<li>flagVF (optional) = 0/1 to include/exclude volume fraction corrections in the long-range isotropic terms</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style brownian 1.5 1 1 2.01 2.5 2.0 5878567 (assuming radius = 1)
+
+
+<HR>
+
+<H3>pair_style brownian command 
+</H3>
+<H3>pair_style brownian/omp command 
+</H3>
+<H3>pair_style brownian/poly command 
+</H3>
+<H3>pair_style brownian/poly/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style style mu flaglog flagfld cutinner cutoff t_target seed flagHI flagVF 
+</PRE>
+<UL><LI>style = <I>brownian</I> or <I>brownian/poly</I>
+<LI>mu = dynamic viscosity (dynamic viscosity units)
+<LI>flaglog = 0/1 log terms in the lubrication approximation on/off
+<LI>flagfld = 0/1 to include/exclude Fast Lubrication Dynamics effects
+<LI>cutinner = inner cutoff distance (distance units)
+<LI>cutoff = outer cutoff for interactions (distance units)
+<LI>t_target = target temp of the system (temperature units)
+<LI>seed = seed for the random number generator (positive integer)
+<LI>flagHI (optional) = 0/1 to include/exclude 1/r hydrodynamic interactions
+<LI>flagVF (optional) = 0/1 to include/exclude volume fraction corrections in the long-range isotropic terms 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style brownian 1.5 1 1 2.01 2.5 2.0 5878567 (assuming radius = 1)
 pair_coeff 1 1 2.05 2.8
-pair_coeff * *
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Styles <em>brownian</em> and <em>brownain/poly</em> compute Brownian forces and
+pair_coeff * * 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Styles <I>brownian</I> and <I>brownain/poly</I> compute Brownian forces and
 torques on finite-size particles.  The former requires monodisperse
 spherical particles; the latter allows for polydisperse spherical
-particles.</p>
-<p>These pair styles are designed to be used with either the <a class="reference internal" href="pair_lubricate.html"><em>pair_style lubricate</em></a> or <a class="reference internal" href="pair_lubricateU.html"><em>pair_style lubricateU</em></a> commands to provide thermostatting
+particles.
+</P>
+<P>These pair styles are designed to be used with either the <A HREF = "pair_lubricate.html">pair_style
+lubricate</A> or <A HREF = "pair_lubricateU.html">pair_style
+lubricateU</A> commands to provide thermostatting
 when dissipative lubrication forces are acting.  Thus the parameters
-<em>mu</em>, <em>flaglog</em>, <em>flagfld</em>, <em>cutinner</em>, and <em>cutoff</em> should be
+<I>mu</I>, <I>flaglog</I>, <I>flagfld</I>, <I>cutinner</I>, and <I>cutoff</I> should be
 specified consistent with the settings in the lubrication pair styles.
-For details, refer to either of the lubrication pair styles.</p>
-<p>The <em>t_target</em> setting is used to specify the target temperature of
-the system.  The random number <em>seed</em> is used to generate random
-numbers for the thermostatting procedure.</p>
-<p>The <em>flagHI</em> and <em>flagVF</em> settings are optional.  Neither should be
-used, or both must be defined.</p>
-<hr class="docutils" />
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+For details, refer to either of the lubrication pair styles.
+</P>
+<P>The <I>t_target</I> setting is used to specify the target temperature of
+the system.  The random number <I>seed</I> is used to generate random
+numbers for the thermostatting procedure.
+</P>
+<P>The <I>flagHI</I> and <I>flagVF</I> settings are optional.  Neither should be
+used, or both must be defined.
+</P>
+<HR>
+
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands, or by mixing as described below:</p>
-<ul class="simple">
-<li>cutinner (distance units)</li>
-<li>cutoff (distance units)</li>
-</ul>
-<p>The two coefficients are optional.  If neither is specified, the two
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands, or by mixing as described below:
+</P>
+<UL><LI>cutinner (distance units)
+<LI>cutoff (distance units) 
+</UL>
+<P>The two coefficients are optional.  If neither is specified, the two
 cutoffs specified in the pair_style command are used.  Otherwise both
-must be specified.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+must be specified.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>this section</em></a> of
+hardware, as discussed in <A HREF = "Section_accelerate.html">this section</A> of
 the manual.  The accelerated styles take the same arguments and should
-produce the same results, except for round-off and precision issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+produce the same results, except for round-off and precision issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>this section</em></a> of the manual for more
-instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the two cutoff distances for this
-pair style can be mixed.  The default mix value is <em>geometric</em>.  See
-the &#8220;pair_modify&#8221; command for details.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift option for the energy of the pair interaction.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
-for this pair style.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
+instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the two cutoff distances for this
+pair style can be mixed.  The default mix value is <I>geometric</I>.  See
+the "pair_modify" command for details.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift option for the energy of the pair interaction.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
+for this pair style.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
 tail option for adding long-range tail corrections to energy and
-pressure.</p>
-<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>These styles are part of the FLD package.  They are only enabled if
-LAMMPS was built with that package.  See the <span class="xref std std-ref">Making LAMMPS</span> section for more info.</p>
-<p>Only spherical monodisperse particles are allowed for pair_style
-brownian.</p>
-<p>Only spherical particles are allowed for pair_style brownian/poly.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_lubricate.html"><em>pair_style lubricate</em></a>, <a class="reference internal" href="pair_lubricateU.html"><em>pair_style lubricateU</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The default settings for the optional args are flagHI = 1 and flagVF =
-1.</p>
-</div>
-</div>
+pressure.
+</P>
+<P>This pair style writes its information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
 
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\ No newline at end of file
+<P><B>Restrictions:</B>
+</P>
+<P>These styles are part of the FLD package.  They are only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#2_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>Only spherical monodisperse particles are allowed for pair_style
+brownian.
+</P>
+<P>Only spherical particles are allowed for pair_style brownian/poly.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_lubricate.html">pair_style
+lubricate</A>, <A HREF = "pair_lubricateU.html">pair_style
+lubricateU</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The default settings for the optional args are flagHI = 1 and flagVF =
+1.
+</P>
+</HTML>
diff --git a/doc/pair_buck.html b/doc/pair_buck.html
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@@ -1,398 +1,220 @@
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+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="pair-style-buck-command">
-<span id="index-0"></span><h1>pair_style buck command<a class="headerlink" href="#pair-style-buck-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-buck-cuda-command">
-<h1>pair_style buck/cuda command<a class="headerlink" href="#pair-style-buck-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-buck-gpu-command">
-<h1>pair_style buck/gpu command<a class="headerlink" href="#pair-style-buck-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-buck-kk-command">
-<h1>pair_style buck/kk command<a class="headerlink" href="#pair-style-buck-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-buck-omp-command">
-<h1>pair_style buck/omp command<a class="headerlink" href="#pair-style-buck-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-buck-coul-cut-command">
-<h1>pair_style buck/coul/cut command<a class="headerlink" href="#pair-style-buck-coul-cut-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-buck-coul-cut-cuda-command">
-<h1>pair_style buck/coul/cut/cuda command<a class="headerlink" href="#pair-style-buck-coul-cut-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-buck-coul-cut-gpu-command">
-<h1>pair_style buck/coul/cut/gpu command<a class="headerlink" href="#pair-style-buck-coul-cut-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-buck-coul-cut-kk-command">
-<h1>pair_style buck/coul/cut/kk command<a class="headerlink" href="#pair-style-buck-coul-cut-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-buck-coul-cut-omp-command">
-<h1>pair_style buck/coul/cut/omp command<a class="headerlink" href="#pair-style-buck-coul-cut-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-buck-coul-long-command">
-<h1>pair_style buck/coul/long command<a class="headerlink" href="#pair-style-buck-coul-long-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-buck-coul-long-cs-command">
-<h1>pair_style buck/coul/long/cs command<a class="headerlink" href="#pair-style-buck-coul-long-cs-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-buck-coul-long-cuda-command">
-<h1>pair_style buck/coul/long/cuda command<a class="headerlink" href="#pair-style-buck-coul-long-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-buck-coul-long-gpu-command">
-<h1>pair_style buck/coul/long/gpu command<a class="headerlink" href="#pair-style-buck-coul-long-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-buck-coul-long-kk-command">
-<h1>pair_style buck/coul/long/kk command<a class="headerlink" href="#pair-style-buck-coul-long-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-buck-coul-long-omp-command">
-<h1>pair_style buck/coul/long/omp command<a class="headerlink" href="#pair-style-buck-coul-long-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-buck-coul-msm-command">
-<h1>pair_style buck/coul/msm command<a class="headerlink" href="#pair-style-buck-coul-msm-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-buck-coul-msm-omp-command">
-<h1>pair_style buck/coul/msm/omp command<a class="headerlink" href="#pair-style-buck-coul-msm-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style style args
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>buck</em> or <em>buck/coul/cut</em> or <em>buck/coul/long</em> or <em>buck/coul/long/cs</em> or <em>buck/coul/msm</em></li>
-<li>args = list of arguments for a particular style</li>
-</ul>
-<pre class="literal-block">
-<em>buck</em> args = cutoff
+
+
+<HR>
+
+<H3>pair_style buck command 
+</H3>
+<H3>pair_style buck/cuda command 
+</H3>
+<H3>pair_style buck/gpu command 
+</H3>
+<H3>pair_style buck/kk command 
+</H3>
+<H3>pair_style buck/omp command 
+</H3>
+<H3>pair_style buck/coul/cut command 
+</H3>
+<H3>pair_style buck/coul/cut/cuda command 
+</H3>
+<H3>pair_style buck/coul/cut/gpu command 
+</H3>
+<H3>pair_style buck/coul/cut/kk command 
+</H3>
+<H3>pair_style buck/coul/cut/omp command 
+</H3>
+<H3>pair_style buck/coul/long command 
+</H3>
+<H3>pair_style buck/coul/long/cs command 
+</H3>
+<H3>pair_style buck/coul/long/cuda command 
+</H3>
+<H3>pair_style buck/coul/long/gpu command 
+</H3>
+<H3>pair_style buck/coul/long/kk command 
+</H3>
+<H3>pair_style buck/coul/long/omp command 
+</H3>
+<H3>pair_style buck/coul/msm command 
+</H3>
+<H3>pair_style buck/coul/msm/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style style args 
+</PRE>
+<UL><LI>style = <I>buck</I> or <I>buck/coul/cut</I> or <I>buck/coul/long</I> or <I>buck/coul/long/cs</I> or <I>buck/coul/msm</I>
+<LI>args = list of arguments for a particular style 
+</UL>
+<PRE>  <I>buck</I> args = cutoff
     cutoff = global cutoff for Buckingham interactions (distance units)
-  <em>buck/coul/cut</em> args = cutoff (cutoff2)
+  <I>buck/coul/cut</I> args = cutoff (cutoff2)
     cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>buck/coul/long</em> or <em>buck/coul/long/cs</em> args = cutoff (cutoff2)
+  <I>buck/coul/long</I> or <I>buck/coul/long/cs</I> args = cutoff (cutoff2)
     cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>buck/coul/msm</em> args = cutoff (cutoff2)
+  <I>buck/coul/msm</I> args = cutoff (cutoff2)
     cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style buck 2.5
+    cutoff2 = global cutoff for Coulombic (optional) (distance units) 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style buck 2.5
 pair_coeff * * 100.0 1.5 200.0
-pair_coeff * * 100.0 1.5 200.0 3.0
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style buck/coul/cut 10.0
+pair_coeff * * 100.0 1.5 200.0 3.0 
+</PRE>
+<PRE>pair_style buck/coul/cut 10.0
 pair_style buck/coul/cut 10.0 8.0
 pair_coeff * * 100.0 1.5 200.0
 pair_coeff 1 1 100.0 1.5 200.0 9.0
-pair_coeff 1 1 100.0 1.5 200.0 9.0 8.0
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style buck/coul/long 10.0
+pair_coeff 1 1 100.0 1.5 200.0 9.0 8.0 
+</PRE>
+<PRE>pair_style buck/coul/long 10.0
 pair_style buck/coul/long/cs 10.0
 pair_style buck/coul/long 10.0 8.0
 pair_style buck/coul/long/cs 10.0 8.0
 pair_coeff * * 100.0 1.5 200.0
-pair_coeff 1 1 100.0 1.5 200.0 9.0
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style buck/coul/msm 10.0
+pair_coeff 1 1 100.0 1.5 200.0 9.0 
+</PRE>
+<PRE>pair_style buck/coul/msm 10.0
 pair_style buck/coul/msm 10.0 8.0
 pair_coeff * * 100.0 1.5 200.0
-pair_coeff 1 1 100.0 1.5 200.0 9.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>buck</em> style computes a Buckingham potential (exp/6 instead of
-Lennard-Jones 12/6) given by</p>
-<img alt="_images/pair_buck.jpg" class="align-center" src="_images/pair_buck.jpg" />
-<p>where rho is an ionic-pair dependent length parameter, and Rc is the
-cutoff on both terms.</p>
-<p>The styles with <em>coul/cut</em> or <em>coul/long</em> or <em>coul/msm</em> add a
-Coulombic term as described for the <a class="reference internal" href="pair_lj.html"><em>lj/cut</em></a> pair styles.
-For <em>buck/coul/long</em> and <em>buc/coul/msm</em>, an additional damping factor
+pair_coeff 1 1 100.0 1.5 200.0 9.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>buck</I> style computes a Buckingham potential (exp/6 instead of
+Lennard-Jones 12/6) given by
+</P>
+<CENTER><IMG SRC = "Eqs/pair_buck.jpg">
+</CENTER>
+<P>where rho is an ionic-pair dependent length parameter, and Rc is the
+cutoff on both terms.
+</P>
+<P>The styles with <I>coul/cut</I> or <I>coul/long</I> or <I>coul/msm</I> add a
+Coulombic term as described for the <A HREF = "pair_lj.html">lj/cut</A> pair styles.
+For <I>buck/coul/long</I> and <I>buc/coul/msm</I>, an additional damping factor
 is applied to the Coulombic term so it can be used in conjunction with
-the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command and its <em>ewald</em> or <em>pppm</em>
-or <em>msm</em> option.  The Coulombic cutoff specified for this style means
+the <A HREF = "kspace_style.html">kspace_style</A> command and its <I>ewald</I> or <I>pppm</I>
+or <I>msm</I> option.  The Coulombic cutoff specified for this style means
 that pairwise interactions within this distance are computed directly;
-interactions outside that distance are computed in reciprocal space.</p>
-<p>If one cutoff is specified for the <em>born/coul/cut</em> and
-<em>born/coul/long</em> and <em>born/coul/msm</em> styles, it is used for both the
+interactions outside that distance are computed in reciprocal space.
+</P>
+<P>If one cutoff is specified for the <I>born/coul/cut</I> and
+<I>born/coul/long</I> and <I>born/coul/msm</I> styles, it is used for both the
 A,C and Coulombic terms.  If two cutoffs are specified, the first is
 used as the cutoff for the A,C terms, and the second is the cutoff for
-the Coulombic term.</p>
-<p>Style <em>buck/coul/long/cs</em> is identical to <em>buck/coul/long</em> except that
-a term is added for the <a class="reference internal" href="Section_howto.html#howto-25"><span>core/shell model</span></a>
+the Coulombic term.
+</P>
+<P>Style <I>buck/coul/long/cs</I> is identical to <I>buck/coul/long</I> except that
+a term is added for the <A HREF = "Section_howto.html#howto_25">core/shell model</A>
 to allow charges on core and shell particles to be separated by r =
-0.0.</p>
-<p>Note that these potentials are related to the <a class="reference internal" href="pair_born.html"><em>Born-Mayer-Huggins potential</em></a>.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">For all these pair styles, the terms with A and C are
+0.0.
+</P>
+<P>Note that these potentials are related to the <A HREF = "pair_born.html">Born-Mayer-Huggins
+potential</A>.
+</P>
+<P>IMPORTANT NOTE: For all these pair styles, the terms with A and C are
 always cutoff.  The additional Coulombic term can be cutoff or
 long-range (no cutoff) depending on whether the style name includes
 coul/cut or coul/long or coul/msm.  If you wish the C/r^6 term to be
-long-range (no cutoff), then see the <a class="reference internal" href="pair_buck_long.html"><em>pair_style buck/long/coul/long</em></a> command.</p>
-</div>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+long-range (no cutoff), then see the <A HREF = "pair_buck_long.html">pair_style
+buck/long/coul/long</A> command.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands:</p>
-<ul class="simple">
-<li>A (energy units)</li>
-<li>rho (distance units)</li>
-<li>C (energy-distance^6 units)</li>
-<li>cutoff (distance units)</li>
-<li>cutoff2 (distance units)</li>
-</ul>
-<p>The second coefficient, rho, must be greater than zero.</p>
-<p>The latter 2 coefficients are optional.  If not specified, the global
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands:
+</P>
+<UL><LI>A (energy units)
+<LI>rho (distance units)
+<LI>C (energy-distance^6 units)
+<LI>cutoff (distance units)
+<LI>cutoff2 (distance units) 
+</UL>
+<P>The second coefficient, rho, must be greater than zero.
+</P>
+<P>The latter 2 coefficients are optional.  If not specified, the global
 A,C and Coulombic cutoffs are used.  If only one cutoff is specified,
 it is used as the cutoff for both A,C and Coulombic interactions for
 this type pair.  If both coefficients are specified, they are used as
 the A,C and Coulombic cutoffs for this type pair.  You cannot specify
-2 cutoffs for style <em>buck</em>, since it has no Coulombic terms.</p>
-<p>For <em>buck/coul/long</em> only the LJ cutoff can be specified since a
+2 cutoffs for style <I>buck</I>, since it has no Coulombic terms.
+</P>
+<P>For <I>buck/coul/long</I> only the LJ cutoff can be specified since a
 Coulombic cutoff cannot be specified for an individual I,J type pair.
 All type pairs use the same global Coulombic cutoff specified in the
-pair_style command.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+pair_style command.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>These pair styles do not support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.</p>
-<p>These styles support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option
-for the energy of the exp() and 1/r^6 portion of the pair interaction.</p>
-<p>The <em>buck/coul/long</em> pair style supports the
-<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option to tabulate the
-short-range portion of the long-range Coulombic interaction.</p>
-<p>These styles support the pair_modify tail option for adding long-range
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>These pair styles do not support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.
+</P>
+<P>These styles support the <A HREF = "pair_modify.html">pair_modify</A> shift option
+for the energy of the exp() and 1/r^6 portion of the pair interaction.
+</P>
+<P>The <I>buck/coul/long</I> pair style supports the
+<A HREF = "pair_modify.html">pair_modify</A> table option to tabulate the
+short-range portion of the long-range Coulombic interaction.
+</P>
+<P>These styles support the pair_modify tail option for adding long-range
 tail corrections to energy and pressure for the A,C terms in the
-pair interaction.</p>
-<p>These styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-<p>These styles can only be used via the <em>pair</em> keyword of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not support the <em>inner</em>,
-<em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>The <em>buck/coul/long</em> style is part of the KSPACE package.  The
-<em>buck/coul/long/cs</em> style is part of the CORESHELL package.  They are
+pair interaction.
+</P>
+<P>These styles write their information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+</P>
+<P>These styles can only be used via the <I>pair</I> keyword of the <A HREF = "run_style.html">run_style
+respa</A> command.  They do not support the <I>inner</I>,
+<I>middle</I>, <I>outer</I> keywords.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>The <I>buck/coul/long</I> style is part of the KSPACE package.  The
+<I>buck/coul/long/cs</I> style is part of the CORESHELL package.  They are
 only enabled if LAMMPS was built with that package (which it is by
-default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
-for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_born.html"><em>pair_style born</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
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\ No newline at end of file
+default).  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
+for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_born.html">pair_style born</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/pair_buck_long.html b/doc/pair_buck_long.html
index 1b31e64a84..77c8a3884b 100644
--- a/doc/pair_buck_long.html
+++ b/doc/pair_buck_long.html
@@ -1,338 +1,182 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="pair-style-buck-long-coul-long-command">
-<span id="index-0"></span><h1>pair_style buck/long/coul/long command<a class="headerlink" href="#pair-style-buck-long-coul-long-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-buck-long-coul-long-omp-command">
-<h1>pair_style buck/long/coul/long/omp command<a class="headerlink" href="#pair-style-buck-long-coul-long-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style buck/long/coul/long flag_buck flag_coul cutoff (cutoff2)
-</pre></div>
-</div>
-<ul class="simple">
-<li>flag_buck = <em>long</em> or <em>cut</em></li>
-</ul>
-<pre class="literal-block">
-<em>long</em> = use Kspace long-range summation for the dispersion term 1/r^6
-  <em>cut</em> = use a cutoff
-</pre>
-<ul class="simple">
-<li>flag_coul = <em>long</em> or <em>off</em></li>
-</ul>
-<pre class="literal-block">
-<em>long</em> = use Kspace long-range summation for the Coulombic term 1/r
-  <em>off</em> = omit the Coulombic term
-</pre>
-<ul class="simple">
-<li>cutoff = global cutoff for Buckingham (and Coulombic if only 1 cutoff) (distance units)</li>
-<li>cutoff2 = global cutoff for Coulombic (optional) (distance units)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style buck/long/coul/long cut off 2.5
+
+
+<HR>
+
+<H3>pair_style buck/long/coul/long command 
+</H3>
+<H3>pair_style buck/long/coul/long/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style buck/long/coul/long flag_buck flag_coul cutoff (cutoff2) 
+</PRE>
+<UL><LI>flag_buck = <I>long</I> or <I>cut</I> 
+
+<PRE>  <I>long</I> = use Kspace long-range summation for the dispersion term 1/r^6
+  <I>cut</I> = use a cutoff 
+</PRE>
+<LI>flag_coul = <I>long</I> or <I>off</I> 
+
+<PRE>  <I>long</I> = use Kspace long-range summation for the Coulombic term 1/r
+  <I>off</I> = omit the Coulombic term 
+</PRE>
+<LI>cutoff = global cutoff for Buckingham (and Coulombic if only 1 cutoff) (distance units) 
+
+<LI>cutoff2 = global cutoff for Coulombic (optional) (distance units) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style buck/long/coul/long cut off 2.5
 pair_style buck/long/coul/long cut long 2.5 4.0
 pair_style buck/long/coul/long long long 4.0
 pair_coeff * * 1 1
-pair_coeff 1 1 1 3 4
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>buck/long/coul/long</em> style computes a Buckingham potential (exp/6
-instead of Lennard-Jones 12/6) and Coulombic potential, given by</p>
-<img alt="_images/pair_buck.jpg" class="align-center" src="_images/pair_buck.jpg" />
-<img alt="_images/pair_coulomb.jpg" class="align-center" src="_images/pair_coulomb.jpg" />
-<p>Rc is the cutoff.  If one cutoff is specified in the pair_style
+pair_coeff 1 1 1 3 4 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>buck/long/coul/long</I> style computes a Buckingham potential (exp/6
+instead of Lennard-Jones 12/6) and Coulombic potential, given by
+</P>
+<CENTER><IMG SRC = "Eqs/pair_buck.jpg">
+</CENTER>
+<CENTER><IMG SRC = "Eqs/pair_coulomb.jpg">
+</CENTER>
+<P>Rc is the cutoff.  If one cutoff is specified in the pair_style
 command, it is used for both the Buckingham and Coulombic terms.  If
 two cutoffs are specified, they are used as cutoffs for the Buckingham
-and Coulombic terms respectively.</p>
-<p>The purpose of this pair style is to capture long-range interactions
+and Coulombic terms respectively.
+</P>
+<P>The purpose of this pair style is to capture long-range interactions
 resulting from both attractive 1/r^6 Buckingham and Coulombic 1/r
-interactions.  This is done by use of the <em>flag_buck</em> and <em>flag_coul</em>
-settings.  The &#8220;<a class="reference internal" href="#ismail"><span>Ismail</span></a> paper has more details on when it is
+interactions.  This is done by use of the <I>flag_buck</I> and <I>flag_coul</I>
+settings.  The "<A HREF = "#Ismail">Ismail</A> paper has more details on when it is
 appropriate to include long-range 1/r^6 interactions, using this
-potential.</p>
-<p>If <em>flag_buck</em> is set to <em>long</em>, no cutoff is used on the Buckingham
+potential.
+</P>
+<P>If <I>flag_buck</I> is set to <I>long</I>, no cutoff is used on the Buckingham
 1/r^6 dispersion term.  The long-range portion can be calculated by
-using the <a class="reference internal" href="kspace_style.html"><em>kspace_style ewald/disp or pppm/disp</em></a>
+using the <A HREF = "kspace_style.html">kspace_style ewald/disp or pppm/disp</A>
 commands.  The specified Buckingham cutoff then determines which
 portion of the Buckingham interactions are computed directly by the
 pair potential versus which part is computed in reciprocal space via
-the Kspace style.  If <em>flag_buck</em> is set to <em>cut</em>, the Buckingham
-interactions are simply cutoff, as with <a class="reference internal" href="pair_buck.html"><em>pair_style buck</em></a>.</p>
-<p>If <em>flag_coul</em> is set to <em>long</em>, no cutoff is used on the Coulombic
+the Kspace style.  If <I>flag_buck</I> is set to <I>cut</I>, the Buckingham
+interactions are simply cutoff, as with <A HREF = "pair_buck.html">pair_style
+buck</A>.
+</P>
+<P>If <I>flag_coul</I> is set to <I>long</I>, no cutoff is used on the Coulombic
 interactions.  The long-range portion can calculated by using any of
-several <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command options such as
-<em>pppm</em> or <em>ewald</em>.  Note that if <em>flag_buck</em> is also set to long, then
-the <em>ewald/disp</em> or <em>pppm/disp</em> Kspace style needs to be used to
+several <A HREF = "kspace_style.html">kspace_style</A> command options such as
+<I>pppm</I> or <I>ewald</I>.  Note that if <I>flag_buck</I> is also set to long, then
+the <I>ewald/disp</I> or <I>pppm/disp</I> Kspace style needs to be used to
 perform the long-range calculations for both the Buckingham and
-Coulombic interactions.  If <em>flag_coul</em> is set to <em>off</em>, Coulombic
-interactions are not computed.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+Coulombic interactions.  If <I>flag_coul</I> is set to <I>off</I>, Coulombic
+interactions are not computed.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands:</p>
-<ul class="simple">
-<li>A (energy units)</li>
-<li>rho (distance units)</li>
-<li>C (energy-distance^6 units)</li>
-<li>cutoff (distance units)</li>
-<li>cutoff2 (distance units)</li>
-</ul>
-<p>The second coefficient, rho, must be greater than zero.</p>
-<p>The latter 2 coefficients are optional.  If not specified, the global
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands:
+</P>
+<UL><LI>A (energy units)
+<LI>rho (distance units)
+<LI>C (energy-distance^6 units)
+<LI>cutoff (distance units)
+<LI>cutoff2 (distance units) 
+</UL>
+<P>The second coefficient, rho, must be greater than zero.
+</P>
+<P>The latter 2 coefficients are optional.  If not specified, the global
 Buckingham and Coulombic cutoffs specified in the pair_style command
 are used.  If only one cutoff is specified, it is used as the cutoff
 for both Buckingham and Coulombic interactions for this type pair.  If
 both coefficients are specified, they are used as the Buckingham and
 Coulombic cutoffs for this type pair.  Note that if you are using
-<em>flag_buck</em> set to <em>long</em>, you cannot specify a Buckingham cutoff for
+<I>flag_buck</I> set to <I>long</I>, you cannot specify a Buckingham cutoff for
 an atom type pair, since only one global Buckingham cutoff is allowed.
-Similarly, if you are using <em>flag_coul</em> set to <em>long</em>, you cannot
+Similarly, if you are using <I>flag_coul</I> set to <I>long</I>, you cannot
 specify a Coulombic cutoff for an atom type pair, since only one
-global Coulombic cutoff is allowed.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+global Coulombic cutoff is allowed.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>This pair styles does not support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.</p>
-<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>This pair styles does not support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.
+</P>
+<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> shift
 option for the energy of the exp() and 1/r^6 portion of the pair
-interaction, assuming <em>flag_buck</em> is <em>cut</em>.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+interaction, assuming <I>flag_buck</I> is <I>cut</I>.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
 shift option for the energy of the Buckingham portion of the pair
-interaction.</p>
-<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table and
+interaction.
+</P>
+<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> table and
 table/disp options since they can tabulate the short-range portion of
-the long-range Coulombic and dispersion interactions.</p>
-<p>This pair style write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-<p>This pair style supports the use of the <em>inner</em>, <em>middle</em>, and <em>outer</em>
-keywords of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command, meaning the
+the long-range Coulombic and dispersion interactions.
+</P>
+<P>This pair style write its information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+</P>
+<P>This pair style supports the use of the <I>inner</I>, <I>middle</I>, and <I>outer</I>
+keywords of the <A HREF = "run_style.html">run_style respa</A> command, meaning the
 pairwise forces can be partitioned by distance at different levels of
-the rRESPA hierarchy.  See the <a class="reference internal" href="run_style.html"><em>run_style</em></a> command for
-details.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This style is part of the KSPACE package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.  Note that
-the KSPACE package is installed by default.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="ismail"><strong>(Ismail)</strong> Ismail, Tsige, In &#8216;t Veld, Grest, Molecular Physics
-(accepted) (2007).</p>
-</div>
-</div>
+the rRESPA hierarchy.  See the <A HREF = "run_style.html">run_style</A> command for
+details.
+</P>
+<HR>
 
+<P><B>Restrictions:</B>
+</P>
+<P>This style is part of the KSPACE package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.  Note that
+the KSPACE package is installed by default.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
-           </div>
-          </div>
-          <footer>
-  
+<A NAME = "Ismail"></A>
 
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-  </div>
-  
-
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-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
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-        };
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-      <script type="text/javascript" src="_static/jquery.js"></script>
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-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
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+<P><B>(Ismail)</B> Ismail, Tsige, In 't Veld, Grest, Molecular Physics
+(accepted) (2007).
+</P>
+</HTML>
diff --git a/doc/pair_charmm.html b/doc/pair_charmm.html
index b4689df222..a36e852678 100644
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+++ b/doc/pair_charmm.html
@@ -1,391 +1,219 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="pair-style-lj-charmm-coul-charmm-command">
-<span id="index-0"></span><h1>pair_style lj/charmm/coul/charmm command<a class="headerlink" href="#pair-style-lj-charmm-coul-charmm-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-charmm-coul-charmm-cuda-command">
-<h1>pair_style lj/charmm/coul/charmm/cuda command<a class="headerlink" href="#pair-style-lj-charmm-coul-charmm-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-charmm-coul-charmm-omp-command">
-<h1>pair_style lj/charmm/coul/charmm/omp command<a class="headerlink" href="#pair-style-lj-charmm-coul-charmm-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-charmm-coul-charmm-implicit-command">
-<h1>pair_style lj/charmm/coul/charmm/implicit command<a class="headerlink" href="#pair-style-lj-charmm-coul-charmm-implicit-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-charmm-coul-charmm-implicit-cuda-command">
-<h1>pair_style lj/charmm/coul/charmm/implicit/cuda command<a class="headerlink" href="#pair-style-lj-charmm-coul-charmm-implicit-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-charmm-coul-charmm-implicit-omp-command">
-<h1>pair_style lj/charmm/coul/charmm/implicit/omp command<a class="headerlink" href="#pair-style-lj-charmm-coul-charmm-implicit-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-charmm-coul-long-command">
-<h1>pair_style lj/charmm/coul/long command<a class="headerlink" href="#pair-style-lj-charmm-coul-long-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-charmm-coul-long-cuda-command">
-<h1>pair_style lj/charmm/coul/long/cuda command<a class="headerlink" href="#pair-style-lj-charmm-coul-long-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-charmm-coul-long-gpu-command">
-<h1>pair_style lj/charmm/coul/long/gpu command<a class="headerlink" href="#pair-style-lj-charmm-coul-long-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-charmm-coul-long-intel-command">
-<h1>pair_style lj/charmm/coul/long/intel command<a class="headerlink" href="#pair-style-lj-charmm-coul-long-intel-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-charmm-coul-long-opt-command">
-<h1>pair_style lj/charmm/coul/long/opt command<a class="headerlink" href="#pair-style-lj-charmm-coul-long-opt-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-charmm-coul-long-omp-command">
-<h1>pair_style lj/charmm/coul/long/omp command<a class="headerlink" href="#pair-style-lj-charmm-coul-long-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-charmm-coul-msm-command">
-<h1>pair_style lj/charmm/coul/msm command<a class="headerlink" href="#pair-style-lj-charmm-coul-msm-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-charmm-coul-msm-omp-command">
-<h1>pair_style lj/charmm/coul/msm/omp command<a class="headerlink" href="#pair-style-lj-charmm-coul-msm-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style style args
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>lj/charmm/coul/charmm</em> or <em>lj/charmm/coul/charmm/implicit</em> or <em>lj/charmm/coul/long</em> or <em>lj/charmm/coul/msm</em></li>
-<li>args = list of arguments for a particular style</li>
-</ul>
-<pre class="literal-block">
-<em>lj/charmm/coul/charmm</em> args = inner outer (inner2) (outer2)
+
+
+<HR>
+
+<H3>pair_style lj/charmm/coul/charmm command 
+</H3>
+<H3>pair_style lj/charmm/coul/charmm/cuda command 
+</H3>
+<H3>pair_style lj/charmm/coul/charmm/omp command 
+</H3>
+<H3>pair_style lj/charmm/coul/charmm/implicit command 
+</H3>
+<H3>pair_style lj/charmm/coul/charmm/implicit/cuda command 
+</H3>
+<H3>pair_style lj/charmm/coul/charmm/implicit/omp command 
+</H3>
+<H3>pair_style lj/charmm/coul/long command 
+</H3>
+<H3>pair_style lj/charmm/coul/long/cuda command 
+</H3>
+<H3>pair_style lj/charmm/coul/long/gpu command 
+</H3>
+<H3>pair_style lj/charmm/coul/long/intel command 
+</H3>
+<H3>pair_style lj/charmm/coul/long/opt command 
+</H3>
+<H3>pair_style lj/charmm/coul/long/omp command 
+</H3>
+<H3>pair_style lj/charmm/coul/msm command 
+</H3>
+<H3>pair_style lj/charmm/coul/msm/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style style args 
+</PRE>
+<UL><LI>style = <I>lj/charmm/coul/charmm</I> or <I>lj/charmm/coul/charmm/implicit</I> or <I>lj/charmm/coul/long</I> or <I>lj/charmm/coul/msm</I>
+<LI>args = list of arguments for a particular style 
+</UL>
+<PRE>  <I>lj/charmm/coul/charmm</I> args = inner outer (inner2) (outer2)
     inner, outer = global switching cutoffs for Lennard Jones (and Coulombic if only 2 args)
     inner2, outer2 = global switching cutoffs for Coulombic (optional)
-  <em>lj/charmm/coul/charmm/implicit</em> args = inner outer (inner2) (outer2)
+  <I>lj/charmm/coul/charmm/implicit</I> args = inner outer (inner2) (outer2)
     inner, outer = global switching cutoffs for LJ (and Coulombic if only 2 args)
     inner2, outer2 = global switching cutoffs for Coulombic (optional)
-  <em>lj/charmm/coul/long</em> args = inner outer (cutoff)
+  <I>lj/charmm/coul/long</I> args = inner outer (cutoff)
     inner, outer = global switching cutoffs for LJ (and Coulombic if only 2 args)
     cutoff = global cutoff for Coulombic (optional, outer is Coulombic cutoff if only 2 args)
-  <em>lj/charmm/coul/msm</em> args = inner outer (cutoff)
+  <I>lj/charmm/coul/msm</I> args = inner outer (cutoff)
     inner, outer = global switching cutoffs for LJ (and Coulombic if only 2 args)
-    cutoff = global cutoff for Coulombic (optional, outer is Coulombic cutoff if only 2 args)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/charmm/coul/charmm 8.0 10.0
+    cutoff = global cutoff for Coulombic (optional, outer is Coulombic cutoff if only 2 args) 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style lj/charmm/coul/charmm 8.0 10.0
 pair_style lj/charmm/coul/charmm 8.0 10.0 7.0 9.0
 pair_coeff * * 100.0 2.0
-pair_coeff 1 1 100.0 2.0 150.0 3.5
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/charmm/coul/charmm/implicit 8.0 10.0
+pair_coeff 1 1 100.0 2.0 150.0 3.5 
+</PRE>
+<PRE>pair_style lj/charmm/coul/charmm/implicit 8.0 10.0
 pair_style lj/charmm/coul/charmm/implicit 8.0 10.0 7.0 9.0
 pair_coeff * * 100.0 2.0
-pair_coeff 1 1 100.0 2.0 150.0 3.5
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/charmm/coul/long 8.0 10.0
+pair_coeff 1 1 100.0 2.0 150.0 3.5 
+</PRE>
+<PRE>pair_style lj/charmm/coul/long 8.0 10.0
 pair_style lj/charmm/coul/long 8.0 10.0 9.0
 pair_coeff * * 100.0 2.0
-pair_coeff 1 1 100.0 2.0 150.0 3.5
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/charmm/coul/msm 8.0 10.0
+pair_coeff 1 1 100.0 2.0 150.0 3.5 
+</PRE>
+<PRE>pair_style lj/charmm/coul/msm 8.0 10.0
 pair_style lj/charmm/coul/msm 8.0 10.0 9.0
 pair_coeff * * 100.0 2.0
-pair_coeff 1 1 100.0 2.0 150.0 3.5
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>lj/charmm</em> styles compute LJ and Coulombic interactions with an
+pair_coeff 1 1 100.0 2.0 150.0 3.5 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>lj/charmm</I> styles compute LJ and Coulombic interactions with an
 additional switching function S(r) that ramps the energy and force
 smoothly to zero between an inner and outer cutoff.  It is a widely
-used potential in the <a class="reference external" href="http://www.scripps.edu/brooks">CHARMM</a> MD code.
-See <a class="reference internal" href="special_bonds.html#mackerell"><span>(MacKerell)</span></a> for a description of the CHARMM force
-field.</p>
-<img alt="_images/pair_charmm.jpg" class="align-center" src="_images/pair_charmm.jpg" />
-<p>Both the LJ and Coulombic terms require an inner and outer cutoff.
+used potential in the <A HREF = "http://www.scripps.edu/brooks">CHARMM</A> MD code.
+See <A HREF = "#MacKerell">(MacKerell)</A> for a description of the CHARMM force
+field.
+</P>
+<CENTER><IMG SRC = "Eqs/pair_charmm.jpg">
+</CENTER>
+<P>Both the LJ and Coulombic terms require an inner and outer cutoff.
 They can be the same for both formulas or different depending on
 whether 2 or 4 arguments are used in the pair_style command.  In each
 case, the inner cutoff distance must be less than the outer cutoff.
 It it typical to make the difference between the 2 cutoffs about 1.0
-Angstrom.</p>
-<p>Style <em>lj/charmm/coul/charmm/implicit</em> computes the same formulas as
-style <em>lj/charmm/coul/charmm</em> except that an additional 1/r term is
+Angstrom.
+</P>
+<P>Style <I>lj/charmm/coul/charmm/implicit</I> computes the same formulas as
+style <I>lj/charmm/coul/charmm</I> except that an additional 1/r term is
 included in the Coulombic formula.  The Coulombic energy thus varies
 as 1/r^2.  This is effectively a distance-dependent dielectric term
 which is a simple model for an implicit solvent with additional
 screening.  It is designed for use in a simulation of an unsolvated
-biomolecule (no explicit water molecules).</p>
-<p>Styles <em>lj/charmm/coul/long</em> and <em>lj/charmm/coul/msm</em> compute the same
-formulas as style <em>lj/charmm/coul/charmm</em> except that an additional
+biomolecule (no explicit water molecules).
+</P>
+<P>Styles <I>lj/charmm/coul/long</I> and <I>lj/charmm/coul/msm</I> compute the same
+formulas as style <I>lj/charmm/coul/charmm</I> except that an additional
 damping factor is applied to the Coulombic term, as described for the
-<a class="reference internal" href="pair_lj.html"><em>lj/cut</em></a> pair styles.  Only one Coulombic cutoff is
-specified for <em>lj/charmm/coul/long</em> and <em>lj/charmm/coul/msm</em>; if only
+<A HREF = "pair_lj.html">lj/cut</A> pair styles.  Only one Coulombic cutoff is
+specified for <I>lj/charmm/coul/long</I> and <I>lj/charmm/coul/msm</I>; if only
 2 arguments are used in the pair_style command, then the outer LJ
-cutoff is used as the single Coulombic cutoff.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+cutoff is used as the single Coulombic cutoff.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands, or by mixing as described below:</p>
-<ul class="simple">
-<li>epsilon (energy units)</li>
-<li>sigma (distance units)</li>
-<li>epsilon_14 (energy units)</li>
-<li>sigma_14 (distance units)</li>
-</ul>
-<p>Note that sigma is defined in the LJ formula as the zero-crossing
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands, or by mixing as described below:
+</P>
+<UL><LI>epsilon (energy units)
+<LI>sigma (distance units)
+<LI>epsilon_14 (energy units)
+<LI>sigma_14 (distance units) 
+</UL>
+<P>Note that sigma is defined in the LJ formula as the zero-crossing
 distance for the potential, not as the energy minimum at 2^(1/6)
-sigma.</p>
-<p>The latter 2 coefficients are optional.  If they are specified, they
+sigma.
+</P>
+<P>The latter 2 coefficients are optional.  If they are specified, they
 are used in the LJ formula between 2 atoms of these types which are
 also first and fourth atoms in any dihedral.  No cutoffs are specified
 because this CHARMM force field does not allow varying cutoffs for
 individual atom pairs; all pairs use the global cutoff(s) specified in
-the pair_style command.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+the pair_style command.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the epsilon, sigma, epsilon_14,
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the epsilon, sigma, epsilon_14,
 and sigma_14 coefficients for all of the lj/charmm pair styles can be
-mixed.  The default mix value is <em>arithmetic</em> to coincide with the
-usual settings for the CHARMM force field.  See the &#8220;pair_modify&#8221;
-command for details.</p>
-<p>None of the lj/charmm pair styles support the
-<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option, since the Lennard-Jones
-portion of the pair interaction is smoothed to 0.0 at the cutoff.</p>
-<p>The <em>lj/charmm/coul/long</em> style supports the
-<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option since it can tabulate the
-short-range portion of the long-range Coulombic interaction.</p>
-<p>None of the lj/charmm pair styles support the
-<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> tail option for adding long-range tail
+mixed.  The default mix value is <I>arithmetic</I> to coincide with the
+usual settings for the CHARMM force field.  See the "pair_modify"
+command for details.
+</P>
+<P>None of the lj/charmm pair styles support the
+<A HREF = "pair_modify.html">pair_modify</A> shift option, since the Lennard-Jones
+portion of the pair interaction is smoothed to 0.0 at the cutoff.
+</P>
+<P>The <I>lj/charmm/coul/long</I> style supports the
+<A HREF = "pair_modify.html">pair_modify</A> table option since it can tabulate the
+short-range portion of the long-range Coulombic interaction.
+</P>
+<P>None of the lj/charmm pair styles support the
+<A HREF = "pair_modify.html">pair_modify</A> tail option for adding long-range tail
 corrections to energy and pressure, since the Lennard-Jones portion of
-the pair interaction is smoothed to 0.0 at the cutoff.</p>
-<p>All of the lj/charmm pair styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do
-not need to be specified in an input script that reads a restart file.</p>
-<p>The lj/charmm/coul/long pair style supports the use of the <em>inner</em>,
-<em>middle</em>, and <em>outer</em> keywords of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a>
+the pair interaction is smoothed to 0.0 at the cutoff.
+</P>
+<P>All of the lj/charmm pair styles write their information to <A HREF = "restart.html">binary
+restart files</A>, so pair_style and pair_coeff commands do
+not need to be specified in an input script that reads a restart file.
+</P>
+<P>The lj/charmm/coul/long pair style supports the use of the <I>inner</I>,
+<I>middle</I>, and <I>outer</I> keywords of the <A HREF = "run_style.html">run_style respa</A>
 command, meaning the pairwise forces can be partitioned by distance at
 different levels of the rRESPA hierarchy.  The other styles only
-support the <em>pair</em> keyword of run_style respa.  See the
-<a class="reference internal" href="run_style.html"><em>run_style</em></a> command for details.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>The <em>lj/charmm/coul/charmm</em> and <em>lj/charmm/coul/charmm/implicit</em>
-styles are part of the MOLECULE package.  The <em>lj/charmm/coul/long</em>
+support the <I>pair</I> keyword of run_style respa.  See the
+<A HREF = "run_style.html">run_style</A> command for details.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>The <I>lj/charmm/coul/charmm</I> and <I>lj/charmm/coul/charmm/implicit</I>
+styles are part of the MOLECULE package.  The <I>lj/charmm/coul/long</I>
 style is part of the KSPACE package.  They are only enabled if LAMMPS
-was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.  Note that
-the MOLECULE and KSPACE packages are installed by default.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="mackerell"><strong>(MacKerell)</strong> MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field,
-Fischer, Gao, Guo, Ha, et al, J Phys Chem, 102, 3586 (1998).</p>
-</div>
-</div>
+was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.  Note that
+the MOLECULE and KSPACE packages are installed by default.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "MacKerell"></A>
 
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+<P><B>(MacKerell)</B> MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field,
+Fischer, Gao, Guo, Ha, et al, J Phys Chem, 102, 3586 (1998).
+</P>
+</HTML>
diff --git a/doc/pair_class2.html b/doc/pair_class2.html
index 878fac51ca..58c66b927c 100644
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+++ b/doc/pair_class2.html
@@ -1,362 +1,193 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="pair-style-lj-class2-command">
-<span id="index-0"></span><h1>pair_style lj/class2 command<a class="headerlink" href="#pair-style-lj-class2-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-class2-cuda-command">
-<h1>pair_style lj/class2/cuda command<a class="headerlink" href="#pair-style-lj-class2-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-class2-gpu-command">
-<h1>pair_style lj/class2/gpu command<a class="headerlink" href="#pair-style-lj-class2-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-class2-kk-command">
-<h1>pair_style lj/class2/kk command<a class="headerlink" href="#pair-style-lj-class2-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-class2-omp-command">
-<h1>pair_style lj/class2/omp command<a class="headerlink" href="#pair-style-lj-class2-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-class2-coul-cut-command">
-<h1>pair_style lj/class2/coul/cut command<a class="headerlink" href="#pair-style-lj-class2-coul-cut-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-class2-coul-cut-cuda-command">
-<h1>pair_style lj/class2/coul/cut/cuda command<a class="headerlink" href="#pair-style-lj-class2-coul-cut-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-class2-coul-cut-kk-command">
-<h1>pair_style lj/class2/coul/cut/kk command<a class="headerlink" href="#pair-style-lj-class2-coul-cut-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-class2-coul-cut-omp-command">
-<h1>pair_style lj/class2/coul/cut/omp command<a class="headerlink" href="#pair-style-lj-class2-coul-cut-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-class2-coul-long-command">
-<h1>pair_style lj/class2/coul/long command<a class="headerlink" href="#pair-style-lj-class2-coul-long-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-class2-coul-long-cuda-command">
-<h1>pair_style lj/class2/coul/long/cuda command<a class="headerlink" href="#pair-style-lj-class2-coul-long-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-class2-coul-long-gpu-command">
-<h1>pair_style lj/class2/coul/long/gpu command<a class="headerlink" href="#pair-style-lj-class2-coul-long-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-class2-coul-long-kk-command">
-<h1>pair_style lj/class2/coul/long/kk command<a class="headerlink" href="#pair-style-lj-class2-coul-long-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-class2-coul-long-omp-command">
-<h1>pair_style lj/class2/coul/long/omp command<a class="headerlink" href="#pair-style-lj-class2-coul-long-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style style args
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>lj/class2</em> or <em>lj/class2/coul/cut</em> or <em>lj/class2/coul/long</em></li>
-<li>args = list of arguments for a particular style</li>
-</ul>
-<pre class="literal-block">
-<em>lj/class2</em> args = cutoff
+
+
+<HR>
+
+<H3>pair_style lj/class2 command 
+</H3>
+<H3>pair_style lj/class2/cuda command 
+</H3>
+<H3>pair_style lj/class2/gpu command 
+</H3>
+<H3>pair_style lj/class2/kk command 
+</H3>
+<H3>pair_style lj/class2/omp command 
+</H3>
+<H3>pair_style lj/class2/coul/cut command 
+</H3>
+<H3>pair_style lj/class2/coul/cut/cuda command 
+</H3>
+<H3>pair_style lj/class2/coul/cut/kk command 
+</H3>
+<H3>pair_style lj/class2/coul/cut/omp command 
+</H3>
+<H3>pair_style lj/class2/coul/long command 
+</H3>
+<H3>pair_style lj/class2/coul/long/cuda command 
+</H3>
+<H3>pair_style lj/class2/coul/long/gpu command 
+</H3>
+<H3>pair_style lj/class2/coul/long/kk command 
+</H3>
+<H3>pair_style lj/class2/coul/long/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style style args 
+</PRE>
+<UL><LI>style = <I>lj/class2</I> or <I>lj/class2/coul/cut</I> or <I>lj/class2/coul/long</I>
+<LI>args = list of arguments for a particular style 
+</UL>
+<PRE>  <I>lj/class2</I> args = cutoff
     cutoff = global cutoff for class 2 interactions (distance units)
-  <em>lj/class2/coul/cut</em> args = cutoff (cutoff2)
+  <I>lj/class2/coul/cut</I> args = cutoff (cutoff2)
     cutoff = global cutoff for class 2 (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>lj/class2/coul/long</em> args = cutoff (cutoff2)
+  <I>lj/class2/coul/long</I> args = cutoff (cutoff2)
     cutoff = global cutoff for class 2 (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/class2 10.0
+    cutoff2 = global cutoff for Coulombic (optional) (distance units) 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style lj/class2 10.0
 pair_coeff * * 100.0 2.5
-pair_coeff 1 2* 100.0 2.5 9.0
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/class2/coul/cut 10.0
+pair_coeff 1 2* 100.0 2.5 9.0 
+</PRE>
+<PRE>pair_style lj/class2/coul/cut 10.0
 pair_style lj/class2/coul/cut 10.0 8.0
 pair_coeff * * 100.0 3.0
 pair_coeff 1 1 100.0 3.5 9.0
-pair_coeff 1 1 100.0 3.5 9.0 9.0
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/class2/coul/long 10.0
+pair_coeff 1 1 100.0 3.5 9.0 9.0 
+</PRE>
+<PRE>pair_style lj/class2/coul/long 10.0
 pair_style lj/class2/coul/long 10.0 8.0
 pair_coeff * * 100.0 3.0
-pair_coeff 1 1 100.0 3.5 9.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>lj/class2</em> styles compute a 6/9 Lennard-Jones potential given by</p>
-<img alt="_images/pair_class2.jpg" class="align-center" src="_images/pair_class2.jpg" />
-<p>Rc is the cutoff.</p>
-<p>The <em>lj/class2/coul/cut</em> and <em>lj/class2/coul/long</em> styles add a
-Coulombic term as described for the <a class="reference internal" href="pair_lj.html"><em>lj/cut</em></a> pair styles.</p>
-<p>See <a class="reference internal" href="pair_modify.html#sun"><span>(Sun)</span></a> for a description of the COMPASS class2 force field.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+pair_coeff 1 1 100.0 3.5 9.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>lj/class2</I> styles compute a 6/9 Lennard-Jones potential given by
+</P>
+<CENTER><IMG SRC = "Eqs/pair_class2.jpg">
+</CENTER>
+<P>Rc is the cutoff.
+</P>
+<P>The <I>lj/class2/coul/cut</I> and <I>lj/class2/coul/long</I> styles add a
+Coulombic term as described for the <A HREF = "pair_lj.html">lj/cut</A> pair styles.
+</P>
+<P>See <A HREF = "#Sun">(Sun)</A> for a description of the COMPASS class2 force field.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands, or by mixing as described below:</p>
-<ul class="simple">
-<li>epsilon (energy units)</li>
-<li>sigma (distance units)</li>
-<li>cutoff1 (distance units)</li>
-<li>cutoff2 (distance units)</li>
-</ul>
-<p>The latter 2 coefficients are optional.  If not specified, the global
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands, or by mixing as described below:
+</P>
+<UL><LI>epsilon (energy units)
+<LI>sigma (distance units)
+<LI>cutoff1 (distance units)
+<LI>cutoff2 (distance units) 
+</UL>
+<P>The latter 2 coefficients are optional.  If not specified, the global
 class 2 and Coulombic cutoffs are used.  If only one cutoff is
 specified, it is used as the cutoff for both class 2 and Coulombic
 interactions for this type pair.  If both coefficients are specified,
 they are used as the class 2 and Coulombic cutoffs for this type pair.
-You cannot specify 2 cutoffs for style <em>lj/class2</em>, since it has no
-Coulombic terms.</p>
-<p>For <em>lj/class2/coul/long</em> only the class 2 cutoff can be specified
+You cannot specify 2 cutoffs for style <I>lj/class2</I>, since it has no
+Coulombic terms.
+</P>
+<P>For <I>lj/class2/coul/long</I> only the class 2 cutoff can be specified
 since a Coulombic cutoff cannot be specified for an individual I,J
 type pair.  All type pairs use the same global Coulombic cutoff
-specified in the pair_style command.</p>
-<hr class="docutils" />
-<p>If the pair_coeff command is not used to define coefficients for a
+specified in the pair_style command.
+</P>
+<HR>
+
+<P>If the pair_coeff command is not used to define coefficients for a
 particular I != J type pair, the mixing rule for epsilon and sigma for
-all class2 potentials is to use the <em>sixthpower</em> formulas documented
-by the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> command.  The <a class="reference internal" href="pair_modify.html"><em>pair_modify mix</em></a> setting is thus ignored for class2 potentials
+all class2 potentials is to use the <I>sixthpower</I> formulas documented
+by the <A HREF = "pair_modify.html">pair_modify</A> command.  The <A HREF = "pair_modify.html">pair_modify
+mix</A> setting is thus ignored for class2 potentials
 for epsilon and sigma.  However it is still followed for mixing the
-cutoff distance.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+cutoff distance.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distance for all of the lj/class2 pair styles can be mixed.
-Epsilon and sigma are always mixed with the value <em>sixthpower</em>.  The
+Epsilon and sigma are always mixed with the value <I>sixthpower</I>.  The
 cutoff distance is mixed by whatever option is set by the pair_modify
-command (default = geometric).  See the &#8220;pair_modify&#8221; command for
-details.</p>
-<p>All of the lj/class2 pair styles support the
-<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option for the energy of the
-Lennard-Jones portion of the pair interaction.</p>
-<p>The <em>lj/class2/coul/long</em> pair style does not support the
-<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option since a tabulation
-capability has not yet been added to this potential.</p>
-<p>All of the lj/class2 pair styles support the
-<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> tail option for adding a long-range
+command (default = geometric).  See the "pair_modify" command for
+details.
+</P>
+<P>All of the lj/class2 pair styles support the
+<A HREF = "pair_modify.html">pair_modify</A> shift option for the energy of the
+Lennard-Jones portion of the pair interaction.
+</P>
+<P>The <I>lj/class2/coul/long</I> pair style does not support the
+<A HREF = "pair_modify.html">pair_modify</A> table option since a tabulation
+capability has not yet been added to this potential.
+</P>
+<P>All of the lj/class2 pair styles support the
+<A HREF = "pair_modify.html">pair_modify</A> tail option for adding a long-range
 tail correction to the energy and pressure of the Lennard-Jones
-portion of the pair interaction.</p>
-<p>All of the lj/class2 pair styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do
-not need to be specified in an input script that reads a restart file.</p>
-<p>All of the lj/class2 pair styles can only be used via the <em>pair</em>
-keyword of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not
-support the <em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>These styles are part of the CLASS2 package.  They are only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="sun"><strong>(Sun)</strong> Sun, J Phys Chem B 102, 7338-7364 (1998).</p>
-</div>
-</div>
+portion of the pair interaction.
+</P>
+<P>All of the lj/class2 pair styles write their information to <A HREF = "restart.html">binary
+restart files</A>, so pair_style and pair_coeff commands do
+not need to be specified in an input script that reads a restart file.
+</P>
+<P>All of the lj/class2 pair styles can only be used via the <I>pair</I>
+keyword of the <A HREF = "run_style.html">run_style respa</A> command.  They do not
+support the <I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>These styles are part of the CLASS2 package.  They are only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Sun"></A>
 
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+<P><B>(Sun)</B> Sun, J Phys Chem B 102, 7338-7364 (1998).
+</P>
+</HTML>
diff --git a/doc/pair_coeff.html b/doc/pair_coeff.html
index 63f74a0733..fed17fdca0 100644
--- a/doc/pair_coeff.html
+++ b/doc/pair_coeff.html
@@ -1,210 +1,95 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="pair-coeff-command">
-<span id="index-0"></span><h1>pair_coeff command<a class="headerlink" href="#pair-coeff-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff I J args
-</pre></div>
-</div>
-<ul class="simple">
-<li>I,J = atom types (see asterisk form below)</li>
-<li>args = coefficients for one or more pairs of atom types</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff 1 2 1.0 1.0 2.5
+
+
+<HR>
+
+<H3>pair_coeff command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_coeff I J args 
+</PRE>
+<UL><LI>I,J = atom types (see asterisk form below)
+<LI>args = coefficients for one or more pairs of atom types 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_coeff 1 2 1.0 1.0 2.5
 pair_coeff 2 * 1.0 1.0
 pair_coeff 3* 1*2 1.0 1.0 2.5
 pair_coeff * * 1.0 1.0
 pair_coeff * * nialhjea 1 1 2
 pair_coeff * 3 morse.table ENTRY1
-pair_coeff 1 2 lj/cut 1.0 1.0 2.5 (for pair_style hybrid)
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Specify the pairwise force field coefficients for one or more pairs of
+pair_coeff 1 2 lj/cut 1.0 1.0 2.5 (for pair_style hybrid) 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Specify the pairwise force field coefficients for one or more pairs of
 atom types.  The number and meaning of the coefficients depends on the
 pair style.  Pair coefficients can also be set in the data file read
-by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command or in a restart file.</p>
-<p>I and J can be specified in one of two ways.  Explicit numeric values
-can be used for each, as in the 1st example above.  I &lt;= J is
+by the <A HREF = "read_data.html">read_data</A> command or in a restart file.
+</P>
+<P>I and J can be specified in one of two ways.  Explicit numeric values
+can be used for each, as in the 1st example above.  I <= J is
 required.  LAMMPS sets the coefficients for the symmetric J,I
-interaction to the same values.</p>
-<p>A wildcard asterisk can be used in place of or in conjunction with the
+interaction to the same values.
+</P>
+<P>A wildcard asterisk can be used in place of or in conjunction with the
 I,J arguments to set the coefficients for multiple pairs of atom
-types.  This takes the form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N = the
+types.  This takes the form "*" or "*n" or "n*" or "m*n".  If N = the
 number of atom types, then an asterisk with no numeric values means all
 types from 1 to N.  A leading asterisk means all types from 1 to n
 (inclusive).  A trailing asterisk means all types from n to N
 (inclusive).  A middle asterisk means all types from m to n
-(inclusive).  Note that only type pairs with I &lt;= J are considered; if
-asterisks imply type pairs where J &lt; I, they are ignored.</p>
-<p>Note that a pair_coeff command can override a previous setting for the
+(inclusive).  Note that only type pairs with I <= J are considered; if
+asterisks imply type pairs where J < I, they are ignored.
+</P>
+<P>Note that a pair_coeff command can override a previous setting for the
 same I,J pair.  For example, these commands set the coeffs for all I,J
-pairs, then overwrite the coeffs for just the I,J = 2,3 pair:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * 1.0 1.0 2.5
-pair_coeff 2 3 2.0 1.0 1.12
-</pre></div>
-</div>
-<p>A line in a data file that specifies pair coefficients uses the exact
+pairs, then overwrite the coeffs for just the I,J = 2,3 pair:
+</P>
+<PRE>pair_coeff * * 1.0 1.0 2.5
+pair_coeff 2 3 2.0 1.0 1.12 
+</PRE>
+<P>A line in a data file that specifies pair coefficients uses the exact
 same format as the arguments of the pair_coeff command in an input
 script, with the exception of the I,J type arguments.  In each line of
-the &#8220;Pair Coeffs&#8221; section of a data file, only a single type I is
+the "Pair Coeffs" section of a data file, only a single type I is
 specified, which sets the coefficients for type I interacting with
 type I.  This is because the section has exactly N lines, where N =
 the number of atom types.  For this reason, the wild-card asterisk
 should also not be used as part of the I argument.  Thus in a data
 file, the line corresponding to the 1st example above would be listed
-as</p>
-<div class="highlight-python"><div class="highlight"><pre>2 1.0 1.0 2.5
-</pre></div>
-</div>
-<p>For many potentials, if coefficients for type pairs with I != J are
+as
+</P>
+<PRE>2 1.0 1.0 2.5 
+</PRE>
+<P>For many potentials, if coefficients for type pairs with I != J are
 not set explicitly by a pair_coeff command, the values are inferred
 from the I,I and J,J settings by mixing rules; see the
-<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> command for a discussion.  Details on
+<A HREF = "pair_modify.html">pair_modify</A> command for a discussion.  Details on
 this option as it pertains to individual potentials are described on
-the doc page for the potential.</p>
-<p>Many pair styles, typically for many-body potentials, use tabulated
+the doc page for the potential.
+</P>
+<P>Many pair styles, typically for many-body potentials, use tabulated
 potential files as input, when specifying the pair_coeff command.
 Potential files provided with LAMMPS are in the potentials directory
 of the distribution.  For some potentials, such as EAM, other archives
 of suitable files can be found on the Web.  They can be used with
 LAMMPS so long as they are in the format LAMMPS expects, as discussed
-on the individual doc pages.</p>
-<p>When a pair_coeff command using a potential file is specified, LAMMPS
+on the individual doc pages.
+</P>
+<P>When a pair_coeff command using a potential file is specified, LAMMPS
 looks for the potential file in 2 places.  First it looks in the
-location specified.  E.g. if the file is specified as &#8220;niu3.eam&#8221;, it
+location specified.  E.g. if the file is specified as "niu3.eam", it
 is looked for in the current working directory.  If it is specified as
-&#8221;../potentials/niu3.eam&#8221;, then it is looked for in the potentials
+"../potentials/niu3.eam", then it is looked for in the potentials
 directory, assuming it is a sister directory of the current working
 directory.  If the file is not found, it is then looked for in the
 directory specified by the LAMMPS_POTENTIALS environment variable.
@@ -212,112 +97,54 @@ Thus if this is set to the potentials directory in the LAMMPS distro,
 then you can use those files from anywhere on your system, without
 copying them into your working directory.  Environment variables are
 set in different ways for different shells.  Here are example settings
-for</p>
-<div class="highlight-python"><div class="highlight"><pre>csh, tcsh:
-% setenv LAMMPS_POTENTIALS /path/to/lammps/potentials
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>bash:
-% export LAMMPS_POTENTIALS=/path/to/lammps/potentials
-</pre></div>
-</div>
-<pre class="literal-block">
-Windows:
-% set LAMMPS_POTENTIALS=&quot;C:Path to LAMMPSPotentials
-</pre>
-<hr class="docutils" />
-<p>The alphabetic list of pair styles defined in LAMMPS is given on the
-<a class="reference internal" href="pair_style.html"><em>pair_style</em></a> doc page.  They are also given in more
-compact form in the pair section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
-<p>Click on the style to display the formula it computes, arguments
+for
+</P>
+<PRE>csh, tcsh:
+% setenv LAMMPS_POTENTIALS /path/to/lammps/potentials 
+</PRE>
+<PRE>bash:
+% export LAMMPS_POTENTIALS=/path/to/lammps/potentials 
+</PRE>
+<PRE>Windows:
+% set LAMMPS_POTENTIALS="C:\Path to LAMMPS\Potentials 
+</PRE>
+<HR>
+
+<P>The alphabetic list of pair styles defined in LAMMPS is given on the
+<A HREF = "pair_style.html">pair_style</A> doc page.  They are also given in more
+compact form in the pair section of <A HREF = "Section_commands.html#cmd_5">this
+page</A>.
+</P>
+<P>Click on the style to display the formula it computes, arguments
 specified in the pair_style command, and coefficients specified by the
-associated <a class="reference internal" href=""><em>pair_coeff</em></a> command.</p>
-<p>Note that there are also additional pair styles (not listed on the
-<a class="reference internal" href="pair_style.html"><em>pair_style</em></a> doc page) submitted by users which are
+associated <A HREF = "pair_coeff.html">pair_coeff</A> command.
+</P>
+<P>Note that there are also additional pair styles (not listed on the
+<A HREF = "pair_style.html">pair_style</A> doc page) submitted by users which are
 included in the LAMMPS distribution.  The list of these with links to
-the individual styles are given in the pair section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
-<p>There are also additional accelerated pair styles (not listed on the
-<a class="reference internal" href="pair_style.html"><em>pair_style</em></a> doc page) included in the LAMMPS
+the individual styles are given in the pair section of <A HREF = "Section_commands.html#cmd_5">this
+page</A>.
+</P>
+<P>There are also additional accelerated pair styles (not listed on the
+<A HREF = "pair_style.html">pair_style</A> doc page) included in the LAMMPS
 distribution for faster performance on CPUs and GPUs.  The list of
 these with links to the individual styles are given in the pair
-section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command must come after the simulation box is defined by a
-<a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>, or
-<a class="reference internal" href="create_box.html"><em>create_box</em></a> command.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_style.html"><em>pair_style</em></a>, <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>,
-<a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>,
-<a class="reference internal" href="pair_write.html"><em>pair_write</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+section of <A HREF = "Section_commands.html#cmd_5">this page</A>.
+</P>
+<HR>
 
-
-           </div>
-          </div>
-          <footer>
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\ No newline at end of file
+<P><B>Restrictions:</B>
+</P>
+<P>This command must come after the simulation box is defined by a
+<A HREF = "read_data.html">read_data</A>, <A HREF = "read_restart.html">read_restart</A>, or
+<A HREF = "create_box.html">create_box</A> command.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_style.html">pair_style</A>, <A HREF = "pair_modify.html">pair_modify</A>,
+<A HREF = "read_data.html">read_data</A>, <A HREF = "read_restart.html">read_restart</A>,
+<A HREF = "pair_write.html">pair_write</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/pair_colloid.html b/doc/pair_colloid.html
index 9de64aedad..3f8f006bac 100644
--- a/doc/pair_colloid.html
+++ b/doc/pair_colloid.html
@@ -1,224 +1,117 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="pair-style-colloid-command">
-<span id="index-0"></span><h1>pair_style colloid command<a class="headerlink" href="#pair-style-colloid-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-colloid-gpu-command">
-<h1>pair_style colloid/gpu command<a class="headerlink" href="#pair-style-colloid-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-colloid-omp-command">
-<h1>pair_style colloid/omp command<a class="headerlink" href="#pair-style-colloid-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style colloid cutoff
-</pre></div>
-</div>
-<ul class="simple">
-<li>cutoff = global cutoff for colloidal interactions (distance units)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style colloid 10.0
+
+
+<HR>
+
+<H3>pair_style colloid command 
+</H3>
+<H3>pair_style colloid/gpu command 
+</H3>
+<H3>pair_style colloid/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style colloid cutoff 
+</PRE>
+<UL><LI>cutoff = global cutoff for colloidal interactions (distance units) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style colloid 10.0
 pair_coeff * *  25 1.0 10.0 10.0
 pair_coeff 1 1 144 1.0 0.0 0.0 3.0
 pair_coeff 1 2  75.398 1.0 0.0 10.0 9.0
-pair_coeff 2 2  39.478 1.0 10.0 10.0 25.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>colloid</em> computes pairwise interactions between large colloidal
+pair_coeff 2 2  39.478 1.0 10.0 10.0 25.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>colloid</I> computes pairwise interactions between large colloidal
 particles and small solvent particles using 3 formulas.  A colloidal
-particle has a size &gt; sigma; a solvent particle is the usual
-Lennard-Jones particle of size sigma.</p>
-<p>The colloid-colloid interaction energy is given by</p>
-<img alt="_images/pair_colloid_cc.jpg" class="align-center" src="_images/pair_colloid_cc.jpg" />
-<p>where A_cc is the Hamaker constant, a1 and a2 are the radii of the two
+particle has a size > sigma; a solvent particle is the usual
+Lennard-Jones particle of size sigma.
+</P>
+<P>The colloid-colloid interaction energy is given by
+</P>
+<CENTER><IMG SRC = "Eqs/pair_colloid_cc.jpg">
+</CENTER>
+<P>where A_cc is the Hamaker constant, a1 and a2 are the radii of the two
 colloidal particles, and Rc is the cutoff.  This equation results from
 describing each colloidal particle as an integrated collection of
 Lennard-Jones particles of size sigma and is derived in
-<a class="reference internal" href="pair_resquared.html#everaers"><span>(Everaers)</span></a>.</p>
-<p>The colloid-solvent interaction energy is given by</p>
-<img alt="_images/pair_colloid_cs.jpg" class="align-center" src="_images/pair_colloid_cs.jpg" />
-<p>where A_cs is the Hamaker constant, a is the radius of the colloidal
+<A HREF = "#Everaers">(Everaers)</A>.
+</P>
+<P>The colloid-solvent interaction energy is given by
+</P>
+<CENTER><IMG SRC = "Eqs/pair_colloid_cs.jpg">
+</CENTER>
+<P>where A_cs is the Hamaker constant, a is the radius of the colloidal
 particle, and Rc is the cutoff.  This formula is derived from the
 colloid-colloid interaction, letting one of the particle sizes go to
-zero.</p>
-<p>The solvent-solvent interaction energy is given by the usual
-Lennard-Jones formula</p>
-<img alt="_images/pair_colloid_ss.jpg" class="align-center" src="_images/pair_colloid_ss.jpg" />
-<p>with A_ss set appropriately, which results from letting both particle
-sizes go to zero.</p>
-<p>When used in combination with <a class="reference internal" href=""><em>pair_style yukawa/colloid</em></a>, the two terms become the so-called
+zero.
+</P>
+<P>The solvent-solvent interaction energy is given by the usual
+Lennard-Jones formula
+</P>
+<CENTER><IMG SRC = "Eqs/pair_colloid_ss.jpg">
+</CENTER>
+<P>with A_ss set appropriately, which results from letting both particle
+sizes go to zero.
+</P>
+<P>When used in combination with <A HREF = "pair_colloid.html">pair_style
+yukawa/colloid</A>, the two terms become the so-called
 DLVO potential, which combines electrostatic repulsion and van der
-Waals attraction.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+Waals attraction.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands, or by mixing as described below:</p>
-<ul class="simple">
-<li>A (energy units)</li>
-<li>sigma (distance units)</li>
-<li>d1 (distance units)</li>
-<li>d2 (distance units)</li>
-<li>cutoff (distance units)</li>
-</ul>
-<p>A is the Hamaker energy prefactor and should typically be set as
-follows:</p>
-<ul class="simple">
-<li>A_cc = colloid/colloid = 4 pi^2 = 39.5</li>
-<li>A_cs = colloid/solvent = sqrt(A_cc*A_ss)</li>
-<li>A_ss = solvent/solvent = 144 (assuming epsilon = 1, so that 144/36 = 4)</li>
-</ul>
-<p>Sigma is the size of the solvent particle or the constituent particles
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands, or by mixing as described below:
+</P>
+<UL><LI>A (energy units)
+<LI>sigma (distance units)
+<LI>d1 (distance units)
+<LI>d2 (distance units)
+<LI>cutoff (distance units) 
+</UL>
+<P>A is the Hamaker energy prefactor and should typically be set as
+follows:
+</P>
+<UL><LI>A_cc = colloid/colloid = 4 pi^2 = 39.5
+<LI>A_cs = colloid/solvent = sqrt(A_cc*A_ss)
+<LI>A_ss = solvent/solvent = 144 (assuming epsilon = 1, so that 144/36 = 4) 
+</UL>
+<P>Sigma is the size of the solvent particle or the constituent particles
 integrated over in the colloidal particle and should typically be set
-as follows:</p>
-<ul class="simple">
-<li>Sigma_cc = colloid/colloid = 1.0</li>
-<li>Sigma_cs = colloid/solvent = arithmetic mixing between colloid sigma and solvent sigma</li>
-<li>Sigma_ss = solvent/solvent = 1.0 or whatever size the solvent particle is</li>
-</ul>
-<p>Thus typically Sigma_cs = 1.0, unless the solvent particle&#8217;s size !=
-1.0.</p>
-<p>D1 and d2 are particle diameters, so that d1 = 2*a1 and d2 = 2*a2 in
-the formulas above.  Both d1 and d2 must be values &gt;= 0.  If d1 &gt; 0
-and d2 &gt; 0, then the pair interacts via the colloid-colloid formula
+as follows:
+</P>
+<UL><LI>Sigma_cc = colloid/colloid = 1.0
+<LI>Sigma_cs = colloid/solvent = arithmetic mixing between colloid sigma and solvent sigma
+<LI>Sigma_ss = solvent/solvent = 1.0 or whatever size the solvent particle is 
+</UL>
+<P>Thus typically Sigma_cs = 1.0, unless the solvent particle's size !=
+1.0.
+</P>
+<P>D1 and d2 are particle diameters, so that d1 = 2*a1 and d2 = 2*a2 in
+the formulas above.  Both d1 and d2 must be values >= 0.  If d1 > 0
+and d2 > 0, then the pair interacts via the colloid-colloid formula
 above.  If d1 = 0 and d2 = 0, then the pair interacts via the
 solvent-solvent formula.  I.e. a d value of 0 is a Lennard-Jones
 particle of size sigma.  If either d1 = 0 or d2 = 0 and the other is
-larger, then the pair interacts via the colloid-solvent formula.</p>
-<p>Note that the diameter of a particular particle type may appear in
+larger, then the pair interacts via the colloid-solvent formula.
+</P>
+<P>Note that the diameter of a particular particle type may appear in
 multiple pair_coeff commands, as it interacts with other particle
 types.  You should insure the particle diameter is specified
-consistently each time it appears.</p>
-<p>The last coefficient is optional.  If not specified, the global cutoff
+consistently each time it appears.
+</P>
+<P>The last coefficient is optional.  If not specified, the global cutoff
 specified in the pair_style command is used.  However, you typically
 want different cutoffs for interactions between different particle
 sizes.  E.g. if colloidal particles of diameter 10 are used with
@@ -226,135 +119,95 @@ solvent particles of diameter 1, then a solvent-solvent cutoff of 2.5
 would correspond to a colloid-colloid cutoff of 25.  A good
 rule-of-thumb is to use a colloid-solvent cutoff that is half the big
 diameter + 4 times the small diameter.  I.e. 9 = 5 + 4 for the
-colloid-solvent cutoff in this case.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">When using pair_style colloid for a mixture with 2 (or
+colloid-solvent cutoff in this case.
+</P>
+<P>IMPORTANT NOTE: When using pair_style colloid for a mixture with 2 (or
 more) widely different particles sizes (e.g. sigma=10 colloids in a
 background sigam=1 LJ fluid), you will likely want to use these
-commands for efficiency: <a class="reference internal" href="neighbor.html"><em>neighbor multi</em></a> and
-<a class="reference internal" href="comm_modify.html"><em>comm_modify multi</em></a>.</p>
-</div>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+commands for efficiency: <A HREF = "neighbor.html">neighbor multi</A> and
+<A HREF = "comm_modify.html">comm_modify multi</A>.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the A, sigma, d1, and d2
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the A, sigma, d1, and d2
 coefficients and cutoff distance for this pair style can be mixed.  A
 is an energy value mixed like a LJ epsilon.  D1 and d2 are distance
 values and are mixed like sigma.  The default mix value is
-<em>geometric</em>.  See the &#8220;pair_modify&#8221; command for details.</p>
-<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
-option for the energy of the pair interaction.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
-for this pair style.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+<I>geometric</I>.  See the "pair_modify" command for details.
+</P>
+<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> shift
+option for the energy of the pair interaction.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
+for this pair style.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
 tail option for adding long-range tail corrections to energy and
-pressure.</p>
-<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This style is part of the COLLOID package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>Normally, this pair style should be used with finite-size particles
-which have a diameter, e.g. see the <a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a> command.  However, this is not a requirement,
+pressure.
+</P>
+<P>This pair style writes its information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>This style is part of the COLLOID package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>Normally, this pair style should be used with finite-size particles
+which have a diameter, e.g. see the <A HREF = "atom_style.html">atom_style
+sphere</A> command.  However, this is not a requirement,
 since the only definition of particle size is via the pair_coeff
 parameters for each type.  In other words, the physical radius of the
 particle is ignored.  Thus you should insure that the d1,d2 parameters
 you specify are consistent with the physical size of the particles of
-that type.</p>
-<p>Per-particle polydispersity is not yet supported by this pair style;
-only per-type polydispersity is enabled via the pair_coeff parameters.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="everaers"><strong>(Everaers)</strong> Everaers, Ejtehadi, Phys Rev E, 67, 041710 (2003).</p>
-</div>
-</div>
+that type.
+</P>
+<P>Per-particle polydispersity is not yet supported by this pair style;
+only per-type polydispersity is enabled via the pair_coeff parameters.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Everaers"></A>
 
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+<P><B>(Everaers)</B> Everaers, Ejtehadi, Phys Rev E, 67, 041710 (2003).
+</P>
+</HTML>
diff --git a/doc/pair_comb.html b/doc/pair_comb.html
index 520ce6c21f..3812b25920 100644
--- a/doc/pair_comb.html
+++ b/doc/pair_comb.html
@@ -1,352 +1,204 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="pair-style-comb-command">
-<span id="index-0"></span><h1>pair_style comb command<a class="headerlink" href="#pair-style-comb-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-comb-omp-command">
-<h1>pair_style comb/omp command<a class="headerlink" href="#pair-style-comb-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-comb3-command">
-<h1>pair_style comb3 command<a class="headerlink" href="#pair-style-comb3-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style comb
-pair_style comb3 keyword
-</pre></div>
-</div>
-<pre class="literal-block">
-keyword = <em>polar</em>
-  <em>polar</em> value = <em>polar_on</em> or <em>polar_off</em> = whether or not to include atomic polarization
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style comb
+
+
+<HR>
+
+<H3>pair_style comb command 
+</H3>
+<H3>pair_style comb/omp command 
+</H3>
+<H3>pair_style comb3 command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style comb
+pair_style comb3 keyword 
+</PRE>
+<PRE>keyword = <I>polar</I>
+  <I>polar</I> value = <I>polar_on</I> or <I>polar_off</I> = whether or not to include atomic polarization 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style comb
 pair_coeff * * ../potentials/ffield.comb Si
-pair_coeff * * ../potentials/ffield.comb Hf Si O
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style comb3 polar_off
-pair_coeff * * ../potentials/ffield.comb3 O Cu N C O
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>comb</em> computes the second-generation variable charge COMB
-(Charge-Optimized Many-Body) potential.  Style <em>comb3</em> computes the
+pair_coeff * * ../potentials/ffield.comb Hf Si O 
+</PRE>
+<PRE>pair_style comb3 polar_off
+pair_coeff * * ../potentials/ffield.comb3 O Cu N C O 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>comb</I> computes the second-generation variable charge COMB
+(Charge-Optimized Many-Body) potential.  Style <I>comb3</I> computes the
 third-generation COMB potential.  These COMB potentials are described
-in <a class="reference internal" href="#comb"><span>(COMB)</span></a> and <a class="reference internal" href="#comb3"><span>(COMB3)</span></a>.  Briefly, the total energy
-<em>E&lt;sub&gt;T&lt;/sub&gt;</em> of a system of atoms is given by</p>
-<img alt="_images/pair_comb1.jpg" class="align-center" src="_images/pair_comb1.jpg" />
-<p>where <em>E&lt;sub&gt;i&lt;/sub&gt;&lt;sup&gt;self&lt;/sup&gt;</em> is the self-energy of atom <em>i</em>
+in <A HREF = "#COMB">(COMB)</A> and <A HREF = "#COMB3">(COMB3)</A>.  Briefly, the total energy
+<I>E<sub>T</sub></I> of a system of atoms is given by
+</P>
+<CENTER><IMG SRC = "Eqs/pair_comb1.jpg">
+</CENTER>
+<P>where <I>E<sub>i</sub><sup>self</sup></I> is the self-energy of atom <I>i</I> 
 (including atomic ionization energies and electron affinities),
-<em>E&lt;sub&gt;ij&lt;/sub&gt;&lt;sup&gt;short&lt;/sup&gt;</em> is the bond-order potential between
-atoms <em>i</em> and <em>j</em>,
-<em>E&lt;sub&gt;ij&lt;/sub&gt;&lt;sup&gt;Coul&lt;/sup&gt;</em> is the Coulomb interactions,
-<em>E&lt;sup&gt;polar&lt;/sup&gt;</em> is the polarization term for organic systems
-(style <em>comb3</em> only),
-<em>E&lt;sup&gt;vdW&lt;/sup&gt;</em> is the van der Waals energy (style <em>comb3</em> only),
-<em>E&lt;sup&gt;barr&lt;/sup&gt;</em> is a charge barrier function, and
-<em>E&lt;sup&gt;corr&lt;/sup&gt;</em> are angular correction terms.</p>
-<p>The COMB potentials (styles <em>comb</em> and <em>comb3</em>) are variable charge
+<I>E<sub>ij</sub><sup>short</sup></I> is the bond-order potential between 
+atoms <I>i</I> and <I>j</I>,
+<I>E<sub>ij</sub><sup>Coul</sup></I> is the Coulomb interactions,
+<I>E<sup>polar</sup></I> is the polarization term for organic systems 
+(style <I>comb3</I> only), 
+<I>E<sup>vdW</sup></I> is the van der Waals energy (style <I>comb3</I> only), 
+<I>E<sup>barr</sup></I> is a charge barrier function, and 
+<I>E<sup>corr</sup></I> are angular correction terms.
+</P>
+<P>The COMB potentials (styles <I>comb</I> and <I>comb3</I>) are variable charge
 potentials.  The equilibrium charge on each atom is calculated by the
-electronegativity equalization (QEq) method.  See <a class="reference internal" href="#rick"><span>Rick</span></a> for
-further details.  This is implemented by the <a class="reference internal" href="fix_qeq_comb.html"><em>fix qeq/comb</em></a> command, which should normally be
+electronegativity equalization (QEq) method.  See <A HREF = "#Rick">Rick</A> for
+further details.  This is implemented by the <A HREF = "fix_qeq_comb.html">fix
+qeq/comb</A> command, which should normally be
 specified in the input script when running a model with the COMB
-potential.  The <a class="reference internal" href="fix_qeq_comb.html"><em>fix qeq/comb</em></a> command has options
+potential.  The <A HREF = "fix_qeq_comb.html">fix qeq/comb</A> command has options
 that determine how often charge equilibration is performed, its
 convergence criterion, and which atoms are included in the
-calculation.</p>
-<p>Only a single pair_coeff command is used with the <em>comb</em> and <em>comb3</em>
+calculation.
+</P>
+<P>Only a single pair_coeff command is used with the <I>comb</I> and <I>comb3</I>
 styles which specifies the COMB potential file with parameters for all
 needed elements.  These are mapped to LAMMPS atom types by specifying
 N additional arguments after the potential file in the pair_coeff
-command, where N is the number of LAMMPS atom types.</p>
-<p>For example, if your LAMMPS simulation of a Si/SiO&lt;sub&gt;2&lt;/sub&gt;/
-HfO&lt;sub&gt;2&lt;/sub&gt; interface has 4 atom types, and you want the 1st and
+command, where N is the number of LAMMPS atom types.
+</P>
+<P>For example, if your LAMMPS simulation of a Si/SiO<sub>2</sub>/
+HfO<sub>2</sub> interface has 4 atom types, and you want the 1st and
 last to be Si, the 2nd to be Hf, and the 3rd to be O, and you would
-use the following pair_coeff command:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * ../potentials/ffield.comb Si Hf O Si
-</pre></div>
-</div>
-<p>The first two arguments must be * * so as to span all LAMMPS atom
+use the following pair_coeff command:
+</P>
+<PRE>pair_coeff * * ../potentials/ffield.comb Si Hf O Si 
+</PRE>
+<P>The first two arguments must be * * so as to span all LAMMPS atom
 types.  The first and last Si arguments map LAMMPS atom types 1 and 4
-to the Si element in the <em>ffield.comb</em> file.  The second Hf argument
+to the Si element in the <I>ffield.comb</I> file.  The second Hf argument
 maps LAMMPS atom type 2 to the Hf element, and the third O argument
 maps LAMMPS atom type 3 to the O element in the potential file.  If a
 mapping value is specified as NULL, the mapping is not performed.
-This can be used when a <em>comb</em> potential is used as part of the
-<em>hybrid</em> pair style.  The NULL values are placeholders for atom types
-that will be used with other potentials.</p>
-<p>For style <em>comb</em>, the provided potential file <em>ffield.comb</em> contains
+This can be used when a <I>comb</I> potential is used as part of the
+<I>hybrid</I> pair style.  The NULL values are placeholders for atom types
+that will be used with other potentials.
+</P>
+<P>For style <I>comb</I>, the provided potential file <I>ffield.comb</I> contains
 all currently-available 2nd generation COMB parameterizations: for Si,
 Cu, Hf, Ti, O, their oxides and Zr, Zn and U metals.  For style
-<em>comb3</em>, the potential file <em>ffield.comb3</em> contains all
+<I>comb3</I>, the potential file <I>ffield.comb3</I> contains all
 currently-available 3rd generation COMB paramterizations: O, Cu, N, C,
 H, Ti, Zn and Zr.  The status of the optimization of the compounds, for
-example Cu&lt;sub&gt;2&lt;/sub&gt;O, TiN and hydrocarbons, are given in the
-following table:</p>
-<img alt="_images/pair_comb2.jpg" class="align-center" src="_images/pair_comb2.jpg" />
-<p>For style <em>comb3</em>, in addition to ffield.comb3, a special parameter
-file, <em>lib.comb3</em>, that is exclusively used for C/O/H systems, will be
+example Cu<sub>2</sub>O, TiN and hydrocarbons, are given in the
+following table:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_comb2.jpg">
+</CENTER>
+<P>For style <I>comb3</I>, in addition to ffield.comb3, a special parameter
+file, <I>lib.comb3</I>, that is exclusively used for C/O/H systems, will be
 automatically loaded if carbon atom is detected in LAMMPS input
 structure.  This file must be in your working directory or in the
 directory pointed to by the environment variable LAMMPS_POTENTIALS, as
-described on the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command doc page.</p>
-<p>Keyword <em>polar</em> indicates whether the force field includes
+described on the <A HREF = "pair_coeff.html">pair_coeff</A> command doc page.
+</P>
+<P>Keyword <I>polar</I> indicates whether the force field includes
 the atomic polarization.  Since the equilibration of the polarization
-has not yet been implemented, it can only set polar_off at present.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">You can not use potential file <em>ffield.comb</em> with
-style <em>comb3</em>, nor file <em>ffield.comb3</em> with style <em>comb</em>.</p>
-</div>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+has not yet been implemented, it can only set polar_off at present.
+</P>
+<P>IMPORTANT NOTE: You can not use potential file <I>ffield.comb</I> with
+style <I>comb3</I>, nor file <I>ffield.comb3</I> with style <I>comb</I>.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, where types I and J correspond to
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, where types I and J correspond to
 two different element types, mixing is performed by LAMMPS as
-described above from values in the potential file.</p>
-<p>These pair styles does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift, table, and tail options.</p>
-<p>These pair styles do not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files.  Thus, you
-need to re-specify the pair_style, pair_coeff, and <a class="reference internal" href="fix_qeq_comb.html"><em>fix qeq/comb</em></a> commands in an input script that reads a
-restart file.</p>
-<p>These pair styles can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>These pair styles are part of the MANYBODY package.  It is only enabled
+described above from values in the potential file.
+</P>
+<P>These pair styles does not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift, table, and tail options.
+</P>
+<P>These pair styles do not write its information to <A HREF = "restart.html">binary restart
+files</A>, since it is stored in potential files.  Thus, you
+need to re-specify the pair_style, pair_coeff, and <A HREF = "fix_qeq_comb.html">fix
+qeq/comb</A> commands in an input script that reads a
+restart file.
+</P>
+<P>These pair styles can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>These pair styles are part of the MANYBODY package.  It is only enabled
 if LAMMPS was built with that package (which it is by default).  See
-the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>These pair styles requires the <a class="reference internal" href="newton.html"><em>newton</em></a> setting to be &#8220;on&#8221;
-for pair interactions.</p>
-<p>The COMB potentials in the <em>ffield.comb</em> and <em>ffield.comb3</em> files provided
+the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
+</P>
+<P>These pair styles requires the <A HREF = "newton.html">newton</A> setting to be "on"
+for pair interactions.
+</P>
+<P>The COMB potentials in the <I>ffield.comb</I> and <I>ffield.comb3</I> files provided 
 with LAMMPS (see the potentials directory) are parameterized for metal
-<a class="reference internal" href="units.html"><em>units</em></a>.  You can use the COMB potential with any LAMMPS
+<A HREF = "units.html">units</A>.  You can use the COMB potential with any LAMMPS
 units, but you would need to create your own COMB potential file with
 coefficients listed in the appropriate units if your simulation
-doesn&#8217;t use &#8220;metal&#8221; units.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_style.html"><em>pair_style</em></a>, <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>,
-<a class="reference internal" href="fix_qeq_comb.html"><em>fix_qeq/comb</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="comb"><strong>(COMB)</strong>  T.-R. Shan, B. D. Devine, T. W. Kemper, S. B. Sinnott, and
-S. R. Phillpot, Phys. Rev. B 81, 125328 (2010)</p>
-<p id="comb3"><strong>(COMB3)</strong> T. Liang, T.-R. Shan, Y.-T. Cheng, B. D. Devine, M. Noordhoek,
-Y. Li, Z. Lu, S. R. Phillpot, and S. B. Sinnott, Mat. Sci. &amp; Eng: R 74,
-255-279 (2013).</p>
-<p id="rick"><strong>(Rick)</strong> S. W. Rick, S. J. Stuart, B. J. Berne, J Chem Phys 101, 6141
-(1994).</p>
-</div>
-</div>
+doesn't use "metal" units.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_style.html">pair_style</A>, <A HREF = "pair_coeff.html">pair_coeff</A>, 
+<A HREF = "fix_qeq_comb.html">fix_qeq/comb</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "COMB"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(COMB)</B>  T.-R. Shan, B. D. Devine, T. W. Kemper, S. B. Sinnott, and 
+S. R. Phillpot, Phys. Rev. B 81, 125328 (2010)
+</P>
+<A NAME = "COMB3"></A>
 
-  <hr/>
+<P><B>(COMB3)</B> T. Liang, T.-R. Shan, Y.-T. Cheng, B. D. Devine, M. Noordhoek, 
+Y. Li, Z. Lu, S. R. Phillpot, and S. B. Sinnott, Mat. Sci. & Eng: R 74, 
+255-279 (2013).
+</P>
+<A NAME = "Rick"></A>
 
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\ No newline at end of file
+<P><B>(Rick)</B> S. W. Rick, S. J. Stuart, B. J. Berne, J Chem Phys 101, 6141
+(1994).
+</P>
+</HTML>
diff --git a/doc/pair_coul.html b/doc/pair_coul.html
index fb7c01869d..db95f8848a 100644
--- a/doc/pair_coul.html
+++ b/doc/pair_coul.html
@@ -1,533 +1,373 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-            
-  <div class="section" id="pair-style-coul-cut-command">
-<span id="index-0"></span><h1>pair_style coul/cut command<a class="headerlink" href="#pair-style-coul-cut-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-coul-cut-gpu-command">
-<h1>pair_style coul/cut/gpu command<a class="headerlink" href="#pair-style-coul-cut-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-coul-cut-kk-command">
-<h1>pair_style coul/cut/kk command<a class="headerlink" href="#pair-style-coul-cut-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-coul-cut-omp-command">
-<h1>pair_style coul/cut/omp command<a class="headerlink" href="#pair-style-coul-cut-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-coul-debye-command">
-<h1>pair_style coul/debye command<a class="headerlink" href="#pair-style-coul-debye-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-coul-debye-gpu-command">
-<h1>pair_style coul/debye/gpu command<a class="headerlink" href="#pair-style-coul-debye-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-coul-debye-kk-command">
-<h1>pair_style coul/debye/kk command<a class="headerlink" href="#pair-style-coul-debye-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-coul-debye-omp-command">
-<h1>pair_style coul/debye/omp command<a class="headerlink" href="#pair-style-coul-debye-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-coul-dsf-command">
-<h1>pair_style coul/dsf command<a class="headerlink" href="#pair-style-coul-dsf-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-coul-dsf-gpu-command">
-<h1>pair_style coul/dsf/gpu command<a class="headerlink" href="#pair-style-coul-dsf-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-coul-dsf-kk-command">
-<h1>pair_style coul/dsf/kk command<a class="headerlink" href="#pair-style-coul-dsf-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-coul-dsf-omp-command">
-<h1>pair_style coul/dsf/omp command<a class="headerlink" href="#pair-style-coul-dsf-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-coul-long-command">
-<h1>pair_style coul/long command<a class="headerlink" href="#pair-style-coul-long-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-coul-long-cs-command">
-<h1>pair_style coul/long/cs command<a class="headerlink" href="#pair-style-coul-long-cs-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-coul-long-omp-command">
-<h1>pair_style coul/long/omp command<a class="headerlink" href="#pair-style-coul-long-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-coul-long-gpu-command">
-<h1>pair_style coul/long/gpu command<a class="headerlink" href="#pair-style-coul-long-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-coul-long-kk-command">
-<h1>pair_style coul/long/kk command<a class="headerlink" href="#pair-style-coul-long-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-coul-msm-command">
-<h1>pair_style coul/msm command<a class="headerlink" href="#pair-style-coul-msm-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-coul-msm-omp-command">
-<h1>pair_style coul/msm/omp command<a class="headerlink" href="#pair-style-coul-msm-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-coul-streitz-command">
-<h1>pair_style coul/streitz command<a class="headerlink" href="#pair-style-coul-streitz-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-coul-wolf-command">
-<h1>pair_style coul/wolf command<a class="headerlink" href="#pair-style-coul-wolf-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-coul-wolf-kk-command">
-<h1>pair_style coul/wolf/kk command<a class="headerlink" href="#pair-style-coul-wolf-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-coul-wolf-omp-command">
-<h1>pair_style coul/wolf/omp command<a class="headerlink" href="#pair-style-coul-wolf-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-tip4p-cut-command">
-<h1>pair_style tip4p/cut command<a class="headerlink" href="#pair-style-tip4p-cut-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-tip4p-long-command">
-<h1>pair_style tip4p/long command<a class="headerlink" href="#pair-style-tip4p-long-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-tip4p-cut-omp-command">
-<h1>pair_style tip4p/cut/omp command<a class="headerlink" href="#pair-style-tip4p-cut-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-tip4p-long-omp-command">
-<h1>pair_style tip4p/long/omp command<a class="headerlink" href="#pair-style-tip4p-long-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style coul/cut cutoff
+
+
+<HR>
+
+<H3>pair_style coul/cut command 
+</H3>
+<H3>pair_style coul/cut/gpu command 
+</H3>
+<H3>pair_style coul/cut/kk command 
+</H3>
+<H3>pair_style coul/cut/omp command 
+</H3>
+<H3>pair_style coul/debye command 
+</H3>
+<H3>pair_style coul/debye/gpu command 
+</H3>
+<H3>pair_style coul/debye/kk command 
+</H3>
+<H3>pair_style coul/debye/omp command 
+</H3>
+<H3>pair_style coul/dsf command 
+</H3>
+<H3>pair_style coul/dsf/gpu command 
+</H3>
+<H3>pair_style coul/dsf/kk command 
+</H3>
+<H3>pair_style coul/dsf/omp command 
+</H3>
+<H3>pair_style coul/long command 
+</H3>
+<H3>pair_style coul/long/cs command 
+</H3>
+<H3>pair_style coul/long/omp command 
+</H3>
+<H3>pair_style coul/long/gpu command 
+</H3>
+<H3>pair_style coul/long/kk command 
+</H3>
+<H3>pair_style coul/msm command 
+</H3>
+<H3>pair_style coul/msm/omp command 
+</H3>
+<H3>pair_style coul/streitz command 
+</H3>
+<H3>pair_style coul/wolf command 
+</H3>
+<H3>pair_style coul/wolf/kk command 
+</H3>
+<H3>pair_style coul/wolf/omp command 
+</H3>
+<H3>pair_style tip4p/cut command 
+</H3>
+<H3>pair_style tip4p/long command 
+</H3>
+<H3>pair_style tip4p/cut/omp command 
+</H3>
+<H3>pair_style tip4p/long/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style coul/cut cutoff
 pair_style coul/debye kappa cutoff
 pair_style coul/dsf alpha cutoff
 pair_style coul/long cutoff
 pair_style coul/long/cs cutoff
-pair_style coul/long/gpu cutoff
+pair_style coul/long/gpu cutoff 
 pair_style coul/wolf alpha cutoff
 pair_style coul/streitz cutoff keyword alpha
 pair_style tip4p/cut otype htype btype atype qdist cutoff
-pair_style tip4p/long otype htype btype atype qdist cutoff
-</pre></div>
-</div>
-<ul class="simple">
-<li>cutoff = global cutoff for Coulombic interactions</li>
-<li>kappa = Debye length (inverse distance units)</li>
-<li>alpha = damping parameter (inverse distance units)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style coul/cut 2.5
+pair_style tip4p/long otype htype btype atype qdist cutoff 
+</PRE>
+<UL><LI>cutoff = global cutoff for Coulombic interactions
+<LI>kappa = Debye length (inverse distance units) 
+<LI>alpha = damping parameter (inverse distance units) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style coul/cut 2.5
 pair_coeff * *
-pair_coeff 2 2 3.5
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style coul/debye 1.4 3.0
+pair_coeff 2 2 3.5 
+</PRE>
+<PRE>pair_style coul/debye 1.4 3.0
 pair_coeff * *
-pair_coeff 2 2 3.5
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style coul/dsf 0.05 10.0
-pair_coeff * *
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style coul/long 10.0
+pair_coeff 2 2 3.5 
+</PRE>
+<PRE>pair_style coul/dsf 0.05 10.0
+pair_coeff * * 
+</PRE>
+<PRE>pair_style coul/long 10.0
 pair_style coul/long/cs 10.0
-pair_coeff * *
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style coul/msm 10.0
-pair_coeff * *
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style coul/wolf 0.2 9.0
-pair_coeff * *
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style coul/streitz 12.0 ewald
+pair_coeff * * 
+</PRE>
+<PRE>pair_style coul/msm 10.0
+pair_coeff * * 
+</PRE>
+<PRE>pair_style coul/wolf 0.2 9.0
+pair_coeff * * 
+</PRE>
+<PRE>pair_style coul/streitz 12.0 ewald
 pair_style coul/streitz 12.0 wolf 0.30
-pair_coeff * * AlO.streitz Al O
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style tip4p/cut 1 2 7 8 0.15 12.0
-pair_coeff * *
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style tip4p/long 1 2 7 8 0.15 10.0
-pair_coeff * *
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>coul/cut</em> style computes the standard Coulombic interaction
-potential given by</p>
-<img alt="_images/pair_coulomb.jpg" class="align-center" src="_images/pair_coulomb.jpg" />
-<p>where C is an energy-conversion constant, Qi and Qj are the charges on
+pair_coeff * * AlO.streitz Al O 
+</PRE>
+<PRE>pair_style tip4p/cut 1 2 7 8 0.15 12.0
+pair_coeff * * 
+</PRE>
+<PRE>pair_style tip4p/long 1 2 7 8 0.15 10.0
+pair_coeff * * 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>coul/cut</I> style computes the standard Coulombic interaction
+potential given by
+</P>
+<CENTER><IMG SRC = "Eqs/pair_coulomb.jpg">
+</CENTER>
+<P>where C is an energy-conversion constant, Qi and Qj are the charges on
 the 2 atoms, and epsilon is the dielectric constant which can be set
-by the <a class="reference internal" href="dielectric.html"><em>dielectric</em></a> command.  The cutoff Rc truncates
-the interaction distance.</p>
-<hr class="docutils" />
-<p>Style <em>coul/debye</em> adds an additional exp() damping factor to the
-Coulombic term, given by</p>
-<img alt="_images/pair_debye.jpg" class="align-center" src="_images/pair_debye.jpg" />
-<p>where kappa is the Debye length.  This potential is another way to
-mimic the screening effect of a polar solvent.</p>
-<hr class="docutils" />
-<p>Style <em>coul/dsf</em> computes Coulombic interactions via the damped
-shifted force model described in <a class="reference internal" href="pair_lj.html#fennell"><span>Fennell</span></a>, given by:</p>
-<img alt="_images/pair_coul_dsf.jpg" class="align-center" src="_images/pair_coul_dsf.jpg" />
-<p>where <em>alpha</em> is the damping parameter and erfc() is the
+by the <A HREF = "dielectric.html">dielectric</A> command.  The cutoff Rc truncates
+the interaction distance.
+</P>
+<HR>
+
+<P>Style <I>coul/debye</I> adds an additional exp() damping factor to the
+Coulombic term, given by
+</P>
+<CENTER><IMG SRC = "Eqs/pair_debye.jpg">
+</CENTER>
+<P>where kappa is the Debye length.  This potential is another way to
+mimic the screening effect of a polar solvent.
+</P>
+<HR>
+
+<P>Style <I>coul/dsf</I> computes Coulombic interactions via the damped 
+shifted force model described in <A HREF = "#Fennell">Fennell</A>, given by:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_coul_dsf.jpg">
+</CENTER>
+<P>where <I>alpha</I> is the damping parameter and erfc() is the
 complementary error-function. The potential corrects issues in the
 Wolf model (described below) to provide consistent forces and energies
 (the Wolf potential is not differentiable at the cutoff) and smooth
-decay to zero.</p>
-<hr class="docutils" />
-<p>Style <em>coul/wolf</em> computes Coulombic interactions via the Wolf
-summation method, described in <a class="reference internal" href="#wolf"><span>Wolf</span></a>, given by:</p>
-<img alt="_images/pair_coul_wolf.jpg" class="align-center" src="_images/pair_coul_wolf.jpg" />
-<p>where <em>alpha</em> is the damping parameter, and erc() and erfc() are
+decay to zero.
+</P>
+<HR>
+
+<P>Style <I>coul/wolf</I> computes Coulombic interactions via the Wolf
+summation method, described in <A HREF = "#Wolf">Wolf</A>, given by:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_coul_wolf.jpg">
+</CENTER>
+<P>where <I>alpha</I> is the damping parameter, and erc() and erfc() are
 error-fuction and complementary error-function terms.  This potential
 is essentially a short-range, spherically-truncated,
-charge-neutralized, shifted, pairwise <em>1/r</em> summation.  With a
+charge-neutralized, shifted, pairwise <I>1/r</I> summation.  With a
 manipulation of adding and substracting a self term (for i = j) to the
 first and second term on the right-hand-side, respectively, and a
-small enough <em>alpha</em> damping parameter, the second term shrinks and
+small enough <I>alpha</I> damping parameter, the second term shrinks and
 the potential becomes a rapidly-converging real-space summation.  With
 a long enough cutoff and small enough alpha parameter, the energy and
 forces calcluated by the Wolf summation method approach those of the
 Ewald sum.  So it is a means of getting effective long-range
-interactions with a short-range potential.</p>
-<hr class="docutils" />
-<p>Style <em>coul/streitz</em> is the Coulomb pair interaction defined as part
-of the Streitz-Mintmire potential, as described in <a class="reference internal" href="#streitz"><span>this paper</span></a>, in which charge distribution about an atom is modeled
-as a Slater 1*s* orbital.  More details can be found in the referenced
+interactions with a short-range potential.
+</P>
+<HR>
+
+<P>Style <I>coul/streitz</I> is the Coulomb pair interaction defined as part
+of the Streitz-Mintmire potential, as described in <A HREF = "#Streitz">this
+paper</A>, in which charge distribution about an atom is modeled
+as a Slater 1<I>s</I> orbital.  More details can be found in the referenced
 paper.  To fully reproduce the published Streitz-Mintmire potential,
-which is a variable charge potential, style <em>coul/streitz</em> must be
-used with <a class="reference internal" href="pair_eam.html"><em>pair_style eam/alloy</em></a> (or some other
+which is a variable charge potential, style <I>coul/streitz</I> must be
+used with <A HREF = "pair_eam.html">pair_style eam/alloy</A> (or some other
 short-range potential that has been parameterized appropriately) via
-the <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid/overlay</em></a> command.  Likewise,
-charge equilibration must be performed via the <a class="reference internal" href="fix_qeq.html"><em>fix qeq/slater</em></a> command. For example:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy
+the <A HREF = "pair_hybrid.html">pair_style hybrid/overlay</A> command.  Likewise,
+charge equilibration must be performed via the <A HREF = "fix_qeq.html">fix
+qeq/slater</A> command. For example:
+</P>
+<PRE>pair_style hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy
 pair_coeff * * coul/streitz AlO.streitz Al O
 pair_coeff * * eam/alloy AlO.eam.alloy Al O
-fix 1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz
-</pre></div>
-</div>
-<p>The keyword <em>wolf</em> in the coul/streitz command denotes computing
+fix 1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz 
+</PRE>
+<P>The keyword <I>wolf</I> in the coul/streitz command denotes computing
 Coulombic interactions via Wolf summation.  An additional damping
 parameter is required for the Wolf summation, as described for the
 coul/wolf potential above.  Alternatively, Coulombic interactions can
-be computed via an Ewald summation.  For example:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid/overlay coul/streitz 12.0 ewald eam/alloy
-kspace_style ewald 1e-6
-</pre></div>
-</div>
-<p>Keyword <em>ewald</em> does not need a damping parameter, but a
-<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> must be defined, which can be style
-<em>ewald</em> or <em>pppm</em>.  The Ewald method was used in Streitz and
-Mintmire&#8217;s original paper, but a Wolf summation offers a speed-up in
-some cases.</p>
-<p>For the fix qeq/slater command, the <em>qfile</em> can be a filename that
-contains QEq parameters as discussed on the <a class="reference internal" href="fix_qeq.html"><em>fix qeq</em></a>
-command doc page.  Alternatively <em>qfile</em> can be replaced by
-&#8220;coul/streitz&#8221;, in which case the fix will extract QEq parameters from
-the coul/streitz pair style itself.</p>
-<p>See the examples/strietz directory for an example input script that
+be computed via an Ewald summation.  For example:
+</P>
+<PRE>pair_style hybrid/overlay coul/streitz 12.0 ewald eam/alloy
+kspace_style ewald 1e-6 
+</PRE>
+<P>Keyword <I>ewald</I> does not need a damping parameter, but a
+<A HREF = "kspace_style.html">kspace_style</A> must be defined, which can be style
+<I>ewald</I> or <I>pppm</I>.  The Ewald method was used in Streitz and
+Mintmire's original paper, but a Wolf summation offers a speed-up in
+some cases.
+</P>
+<P>For the fix qeq/slater command, the <I>qfile</I> can be a filename that
+contains QEq parameters as discussed on the <A HREF = "fix_qeq.html">fix qeq</A>
+command doc page.  Alternatively <I>qfile</I> can be replaced by
+"coul/streitz", in which case the fix will extract QEq parameters from
+the coul/streitz pair style itself.
+</P>
+<P>See the examples/strietz directory for an example input script that
 uses the Streitz-Mintmire potential.  The potentials directory has the
-AlO.eam.alloy and AlO.streitz potential files used by the example.</p>
-<p>Note that the Streiz-Mintmire potential is generally used for oxides,
+AlO.eam.alloy and AlO.streitz potential files used by the example.
+</P>
+<P>Note that the Streiz-Mintmire potential is generally used for oxides,
 but there is no conceptual problem with extending it to nitrides and
 carbides (such as SiC, TiN).  Pair coul/strietz used by itself or with
 any other pair style such as EAM, MEAM, Tersoff, or LJ in
 hybrid/overlay mode.  To do this, you would need to provide a
-Streitz-Mintmire parameterizaion for the material being modeled.</p>
-<hr class="docutils" />
-<p>Styles <em>coul/long</em> and <em>coul/msm</em> compute the same Coulombic
-interactions as style <em>coul/cut</em> except that an additional damping
+Streitz-Mintmire parameterizaion for the material being modeled.
+</P>
+<HR>
+
+<P>Styles <I>coul/long</I> and <I>coul/msm</I> compute the same Coulombic
+interactions as style <I>coul/cut</I> except that an additional damping
 factor is applied so it can be used in conjunction with the
-<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command and its <em>ewald</em> or <em>pppm</em>
+<A HREF = "kspace_style.html">kspace_style</A> command and its <I>ewald</I> or <I>pppm</I>
 option.  The Coulombic cutoff specified for this style means that
 pairwise interactions within this distance are computed directly;
-interactions outside that distance are computed in reciprocal space.</p>
-<p>Style <em>coul/long/cs</em> is identical to <em>coul/long</em> except that a term is
-added for the <a class="reference internal" href="Section_howto.html#howto-25"><span>core/shell model</span></a> to allow
-charges on core and shell particles to be separated by r = 0.0.</p>
-<p>Styles <em>tip4p/cut</em> and <em>tip4p/long</em> implement the coulomb part of
-the TIP4P water model of <a class="reference internal" href="pair_lj.html#jorgensen"><span>(Jorgensen)</span></a>, which introduces
+interactions outside that distance are computed in reciprocal space.
+</P>
+<P>Style <I>coul/long/cs</I> is identical to <I>coul/long</I> except that a term is
+added for the <A HREF = "Section_howto.html#howto_25">core/shell model</A> to allow
+charges on core and shell particles to be separated by r = 0.0.
+</P>
+<P>Styles <I>tip4p/cut</I> and <I>tip4p/long</I> implement the coulomb part of
+the TIP4P water model of <A HREF = "#Jorgensen">(Jorgensen)</A>, which introduces
 a massless site located a short distance away from the oxygen atom
 along the bisector of the HOH angle.  The atomic types of the oxygen and
 hydrogen atoms, the bond and angle types for OH and HOH interactions,
 and the distance to the massless charge site are specified as
-pair_style arguments.  Style <em>tip4p/cut</em> uses a global cutoff for
-Coulomb interactions; style <em>tip4p/long</em> is for use with a long-range
-Coulombic solver (Ewald or PPPM).</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">For each TIP4P water molecule in your system, the atom
+pair_style arguments.  Style <I>tip4p/cut</I> uses a global cutoff for
+Coulomb interactions; style <I>tip4p/long</I> is for use with a long-range
+Coulombic solver (Ewald or PPPM).
+</P>
+<P>IMPORTANT NOTE: For each TIP4P water molecule in your system, the atom
 IDs for the O and 2 H atoms must be consecutive, with the O atom
-first.  This is to enable LAMMPS to &#8220;find&#8221; the 2 H atoms associated
+first.  This is to enable LAMMPS to "find" the 2 H atoms associated
 with each O atom.  For example, if the atom ID of an O atom in a TIP4P
-water molecule is 500, then its 2 H atoms must have IDs 501 and 502.</p>
-</div>
-<p>See the <a class="reference internal" href="Section_howto.html#howto-8"><span>howto section</span></a> for more
+water molecule is 500, then its 2 H atoms must have IDs 501 and 502.
+</P>
+<P>See the <A HREF = "Section_howto.html#howto_8">howto section</A> for more
 information on how to use the TIP4P pair styles and lists of
 parameters to set.  Note that the neighobr list cutoff for Coulomb
 interactions is effectively extended by a distance 2*qdist when using
 the TIP4P pair style, to account for the offset distance of the
 fictitious charges on O atoms in water molecules.  Thus it is
-typically best in an efficiency sense to use a LJ cutoff &gt;= Coulomb
+typically best in an efficiency sense to use a LJ cutoff >= Coulomb
 cutoff + 2*qdist, to shrink the size of the neighbor list.  This leads
 to slightly larger cost for the long-range calculation, so you can
-test the trade-off for your model.</p>
-<hr class="docutils" />
-<p>Note that these potentials are designed to be combined with other pair
-potentials via the <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid/overlay</em></a>
+test the trade-off for your model.
+</P>
+<HR>
+
+<P>Note that these potentials are designed to be combined with other pair
+potentials via the <A HREF = "pair_hybrid.html">pair_style hybrid/overlay</A>
 command.  This is because they have no repulsive core.  Hence if they
 are used by themselves, there will be no repulsion to keep two
 oppositely charged particles from moving arbitrarily close to each
-other.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+other.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands, or by mixing as described below:</p>
-<ul class="simple">
-<li>cutoff (distance units)</li>
-</ul>
-<p>For <em>coul/cut</em> and <em>coul/debye</em>, the cutoff coefficient is optional.
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands, or by mixing as described below:
+</P>
+<UL><LI>cutoff (distance units) 
+</UL>
+<P>For <I>coul/cut</I> and <I>coul/debye</I>, the cutoff coefficient is optional.
 If it is not used (as in some of the examples above), the default
-global value specified in the pair_style command is used.</p>
-<p>For <em>coul/long</em> and <em>coul/msm</em> no cutoff can be specified for an
+global value specified in the pair_style command is used.
+</P>
+<P>For <I>coul/long</I> and <I>coul/msm</I> no cutoff can be specified for an
 individual I,J type pair via the pair_coeff command.  All type pairs
 use the same global Coulombic cutoff specified in the pair_style
-command.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+command.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the cutoff distance for the
-<em>coul/cut</em> style can be mixed.  The default mix value is <em>geometric</em>.
-See the &#8220;pair_modify&#8221; command for details.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option is not relevant
-for these pair styles.</p>
-<p>The <em>coul/long</em> style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the cutoff distance for the
+<I>coul/cut</I> style can be mixed.  The default mix value is <I>geometric</I>.
+See the "pair_modify" command for details.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> shift option is not relevant
+for these pair styles.
+</P>
+<P>The <I>coul/long</I> style supports the <A HREF = "pair_modify.html">pair_modify</A>
 table option for tabulation of the short-range portion of the
-long-range Coulombic interaction.</p>
-<p>These pair styles do not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+long-range Coulombic interaction.
+</P>
+<P>These pair styles do not support the <A HREF = "pair_modify.html">pair_modify</A>
 tail option for adding long-range tail corrections to energy and
-pressure.</p>
-<p>These pair styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>The <em>coul/long</em>, <em>coul/msm</em> and <em>tip4p/long</em> styles are part of the
-KSPACE package.  The <em>coul/long/cs</em> style is part of the CORESHELL
+pressure.
+</P>
+<P>These pair styles write their information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>The <I>coul/long</I>, <I>coul/msm</I> and <I>tip4p/long</I> styles are part of the
+KSPACE package.  The <I>coul/long/cs</I> style is part of the CORESHELL
 package.  They are only enabled if LAMMPS was built with that package
-(which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_hybrid.html"><em>pair_style, hybrid/overlay</em></a>, <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="wolf"><strong>(Wolf)</strong> D. Wolf, P. Keblinski, S. R. Phillpot, J. Eggebrecht, J Chem
-Phys, 110, 8254 (1999).</p>
-<p id="fennell"><strong>(Fennell)</strong> C. J. Fennell, J. D. Gezelter, J Chem Phys, 124,
-234104 (2006).</p>
-<p id="streitz"><strong>(Streitz)</strong> F. H. Streitz, J. W. Mintmire, Phys Rev B, 50, 11996-12003
-(1994).</p>
-</div>
-</div>
+(which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_hybrid.html">pair_style,
+hybrid/overlay</A>, <A HREF = "kspace_style.html">kspace_style</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Wolf"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Wolf)</B> D. Wolf, P. Keblinski, S. R. Phillpot, J. Eggebrecht, J Chem
+Phys, 110, 8254 (1999).
+</P>
+<A NAME = "Fennell"></A>
 
-  <hr/>
+<P><B>(Fennell)</B> C. J. Fennell, J. D. Gezelter, J Chem Phys, 124, 
+234104 (2006).
+</P>
+<A NAME = "Streitz"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
-      <script type="text/javascript" src="_static/doctools.js"></script>
-      <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
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-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
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-  
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-    <script type="text/javascript" src="_static/js/theme.js"></script>
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\ No newline at end of file
+<P><B>(Streitz)</B> F. H. Streitz, J. W. Mintmire, Phys Rev B, 50, 11996-12003
+(1994).
+</P>
+</HTML>
diff --git a/doc/pair_coul_diel.html b/doc/pair_coul_diel.html
index 589c236164..a5f97bce47 100644
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+++ b/doc/pair_coul_diel.html
@@ -1,280 +1,120 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="pair-style-coul-diel-command">
-<span id="index-0"></span><h1>pair_style coul/diel command<a class="headerlink" href="#pair-style-coul-diel-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-coul-diel-omp-command">
-<h1>pair_style coul/diel/omp command<a class="headerlink" href="#pair-style-coul-diel-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style coul/diel cutoff
-</pre></div>
-</div>
-<p>cutoff = global cutoff (distance units)</p>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style coul/diel 3.5
-pair_coeff 1 4 78. 1.375 0.112
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>coul/diel</em> computes a Coulomb correction for implict solvent
+
+
+<HR>
+
+<H3>pair_style coul/diel command 
+</H3>
+<H3>pair_style coul/diel/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style coul/diel cutoff 
+</PRE>
+<P>cutoff = global cutoff (distance units)
+</P>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style coul/diel 3.5
+pair_coeff 1 4 78. 1.375 0.112 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>coul/diel</I> computes a Coulomb correction for implict solvent
 ion interactions in which the dielectric perimittivity is distance dependent.
-The dielectric permittivity epsilon_D(r) connects to limiting regimes:
+The dielectric permittivity epsilon_D(r) connects to limiting regimes: 
 One limit is defined by a small dielectric permittivity (close to vacuum)
 at or close to contact seperation between the ions. At larger separations
 the dielectric permittivity reaches a bulk value used in the regular Coulomb
 interaction coul/long or coul/cut.
 The transition is modeled by a hyperbolic function which is incorporated
-in the Coulomb correction term for small ion separations as follows</p>
-<img alt="_images/pair_coul_diel.jpg" class="align-center" src="_images/pair_coul_diel.jpg" />
-<p>where r_me is the inflection point of epsilon_D(r) and sigma_e is a slope
+in the Coulomb correction term for small ion separations as follows
+</P>
+<CENTER><IMG SRC = "Eqs/pair_coul_diel.jpg">
+</CENTER>
+<P>where r_me is the inflection point of epsilon_D(r) and sigma_e is a slope
 defining length scale. C is the same Coulomb conversion factor as in the
 pair_styles coul/cut, coul/long, and coul/debye. In this way the Coulomb
-interaction between ions is corrected at small distances r. The lower
-limit of epsilon_D(r-&gt;0)=5.2 due to dielectric saturation <a class="reference internal" href="#stiles"><span>(Stiles)</span></a>
-while the Coulomb interaction reaches its bulk limit by setting
-epsilon_D(r-&gt;infty)=epsilon, the bulk value of the solvent which is 78
-for water at 298K.</p>
-<p>Examples of the use of this type of Coulomb interaction include implicit
-solvent simulations of salt ions
-<a class="reference internal" href="pair_gauss.html#lenart"><span>(Lenart)</span></a> and of ionic surfactants <a class="reference internal" href="pair_gauss.html#jusufi"><span>(Jusufi)</span></a>.
+interaction between ions is corrected at small distances r. The lower 
+limit of epsilon_D(r->0)=5.2 due to dielectric saturation <A HREF = "#Stiles">(Stiles)</A> 
+while the Coulomb interaction reaches its bulk limit by setting 
+epsilon_D(r->\infty)=epsilon, the bulk value of the solvent which is 78 
+for water at 298K.  
+</P>
+<P>Examples of the use of this type of Coulomb interaction include implicit 
+solvent simulations of salt ions 
+<A HREF = "#Lenart">(Lenart)</A> and of ionic surfactants <A HREF = "#Jusufi">(Jusufi)</A>.
 Note that this potential is only reasonable for implicit solvent simulations
 and in combiantion with coul/cut or coul/long. It is also usually combined
-with gauss/cut, see <a class="reference internal" href="pair_gauss.html#lenart"><span>(Lenart)</span></a> or <a class="reference internal" href="pair_gauss.html#jusufi"><span>(Jusufi)</span></a>.</p>
-<p>The following coefficients must be defined for each pair of atom
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the example
+with gauss/cut, see <A HREF = "#Lenart">(Lenart)</A> or <A HREF = "#Jusufi">(Jusufi)</A>.  
+</P>
+<P>The following coefficients must be defined for each pair of atom
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the example
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands:</p>
-<ul class="simple">
-<li>epsilon (no units)</li>
-<li>r_me (distance units)</li>
-<li>sigma_e (distance units)</li>
-</ul>
-<p>The global cutoff (r_c) specified in the pair_style command is used.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>This pair style does not support parameter mixing. Coefficients must be given explicitly for each type of particle pairs.</p>
-<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands:
+</P>
+<UL><LI>epsilon (no units)
+<LI>r_me (distance units)
+<LI>sigma_e (distance units) 
+</UL>
+<P>The global cutoff (r_c) specified in the pair_style command is used.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>This pair style does not support parameter mixing. Coefficients must be given explicitly for each type of particle pairs. 
+</P>
+<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> shift
 option for the energy of the Gauss-potential portion of the pair
-interaction.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
-for this pair style.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+interaction.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
+for this pair style.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
 tail option for adding long-range tail corrections to energy and
-pressure.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This style is part of the &#8220;user-misc&#8221; package.  It is only enabled
-if LAMMPS was built with that package.  See the <span class="xref std std-ref">Making LAMMPS</span> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>
-<a class="reference internal" href="pair_gauss.html"><em>pair_style gauss/cut</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="stiles"><strong>(Stiles)</strong> Stiles , Hubbard, and Kayser, J Chem Phys, 77,
-6189 (1982).</p>
-<p id="lenart"><strong>(Lenart)</strong> Lenart , Jusufi, and Panagiotopoulos, J Chem Phys, 126,
-044509 (2007).</p>
-<p id="jusufi"><strong>(Jusufi)</strong> Jusufi, Hynninen, and Panagiotopoulos, J Phys Chem B, 112,
-13783 (2008).</p>
-</div>
-</div>
+pressure.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This style is part of the "user-misc" package.  It is only enabled
+if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#2_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+<A HREF = "pair_gauss.html">pair_style gauss/cut</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Stiles"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Stiles)</B> Stiles , Hubbard, and Kayser, J Chem Phys, 77,
+6189 (1982).
+</P>
+<A NAME = "Lenart"></A>
 
-  <hr/>
+<P><B>(Lenart)</B> Lenart , Jusufi, and Panagiotopoulos, J Chem Phys, 126,
+044509 (2007).
+</P>
+<A NAME = "Jusufi"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
-</footer>
-
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
-      <script type="text/javascript" src="_static/doctools.js"></script>
-      <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/jquery-1.11.0.min.js"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
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-    <script type="text/javascript" src="_static/js/theme.js"></script>
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\ No newline at end of file
+<P><B>(Jusufi)</B> Jusufi, Hynninen, and Panagiotopoulos, J Phys Chem B, 112,
+13783 (2008).
+</P>
+</HTML>
diff --git a/doc/pair_cs.html b/doc/pair_cs.html
index 247773cd8f..8cc7b4f091 100644
--- a/doc/pair_cs.html
+++ b/doc/pair_cs.html
@@ -1,266 +1,91 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="pair-style-born-coul-long-cs-command">
-<span id="index-0"></span><h1>pair_style born/coul/long/cs command<a class="headerlink" href="#pair-style-born-coul-long-cs-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-buck-coul-long-cs-command">
-<h1>pair_style buck/coul/long/cs command<a class="headerlink" href="#pair-style-buck-coul-long-cs-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style style args
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>born/coul/long/cs</em> or <em>buck/coul/long/cs</em></li>
-<li>args = list of arguments for a particular style</li>
-</ul>
-<pre class="literal-block">
-<em>born/coul/long/cs</em> args = cutoff (cutoff2)
+
+
+<HR>
+
+<H3>pair_style born/coul/long/cs command 
+</H3>
+<H3>pair_style buck/coul/long/cs command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style style args 
+</PRE>
+<UL><LI>style = <I>born/coul/long/cs</I> or <I>buck/coul/long/cs</I>
+<LI>args = list of arguments for a particular style 
+</UL>
+<PRE>  <I>born/coul/long/cs</I> args = cutoff (cutoff2)
     cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>buck/coul/long/cs</em> args = cutoff (cutoff2)
+  <I>buck/coul/long/cs</I> args = cutoff (cutoff2)
     cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style born/coul/long/cs 10.0 8.0
-pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style buck/coul/long/cs 10.0
+    cutoff2 = global cutoff for Coulombic (optional) (distance units) 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style born/coul/long/cs 10.0 8.0
+pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 
+</PRE>
+<PRE>pair_style buck/coul/long/cs 10.0
 pair_style buck/coul/long/cs 10.0 8.0
 pair_coeff * * 100.0 1.5 200.0
-pair_coeff 1 1 100.0 1.5 200.0 9.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>These pair styles are designed to be used with the adiabatic
-core/shell model of <a class="reference internal" href="#mitchellfinchham"><span>(Mitchell and Finchham)</span></a>.  See
-<a class="reference internal" href="Section_howto.html#howto-25"><span>Section_howto 25</span></a> of the manual for an
-overview of the model as implemented in LAMMPS.</p>
-<p>These pair styles are identical to the <a class="reference internal" href="pair_born.html"><em>pair_style born/coul/long</em></a> and <a class="reference internal" href="pair_buck.html"><em>pair_style buck/coul/long</em></a> styles, except they correctly treat the
+pair_coeff 1 1 100.0 1.5 200.0 9.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>These pair styles are designed to be used with the adiabatic
+core/shell model of <A HREF = "#MitchellFinchham">(Mitchell and Finchham)</A>.  See
+<A HREF = "Section_howto.html#howto_25">Section_howto 25</A> of the manual for an
+overview of the model as implemented in LAMMPS.
+</P>
+<P>These pair styles are identical to the <A HREF = "pair_born.html">pair_style
+born/coul/long</A> and <A HREF = "pair_buck.html">pair_style
+buck/coul/long</A> styles, except they correctly treat the
 special case where the distance between two charged core and shell
 atoms in the same core/shell pair approach r = 0.0.  This needs
 special treatment when a long-range solver for Coulombic interactions
-is also used, i.e. via the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command.</p>
-<p>More specifically, the short-range Coulomb interaction between a core
+is also used, i.e. via the <A HREF = "kspace_style.html">kspace_style</A> command.
+</P>
+<P>More specifically, the short-range Coulomb interaction between a core
 and its shell should be turned off using the
-<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command by setting the 1-2 weight
+<A HREF = "special_bonds.html">special_bonds</A> command by setting the 1-2 weight
 to 0.0, which works because the core and shell atoms are bonded to
 each other.  This induces a long-range correction approximation which
-fails at small distances (~&lt; 10e-8). Therefore, the Coulomb term which
+fails at small distances (~< 10e-8). Therefore, the Coulomb term which
 is used to calculate the correction factor is extended by a minimal
 distance (r_min = 1.0-6) when the interaction between a core/shell
-pair is treated, as follows</p>
-<img alt="_images/pair_cs.jpg" class="align-center" src="_images/pair_cs.jpg" />
-<p>where C is an energy-conversion constant, Qi and Qj are the charges on
+pair is treated, as follows
+</P>
+<CENTER><IMG SRC = "Eqs/pair_cs.jpg">
+</CENTER>
+<P>where C is an energy-conversion constant, Qi and Qj are the charges on
 the core and shell, epsilon is the dielectric constant and r_min is the
-minimal distance.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>These pair styles are part of the CORESHELL package.  They are only
-enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_born.html"><em>pair_style born</em></a>,
-<a class="reference internal" href="pair_buck.html"><em>pair_style buck</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="mitchellfinchham"><strong>(Mitchell and Finchham)</strong> Mitchell, Finchham, J Phys Condensed Matter,
-5, 1031-1038 (1993).</p>
-</div>
-</div>
+minimal distance. 
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>These pair styles are part of the CORESHELL package.  They are only
+enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_born.html">pair_style born</A>, 
+<A HREF = "pair_buck.html">pair_style buck</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "MitchellFinchham"></A>
 
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-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
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-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
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+<P><B>(Mitchell and Finchham)</B> Mitchell, Finchham, J Phys Condensed Matter,
+5, 1031-1038 (1993).
+</P>
+</HTML>
diff --git a/doc/pair_dipole.html b/doc/pair_dipole.html
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-            
-  <div class="section" id="pair-style-lj-cut-dipole-cut-command">
-<span id="index-0"></span><h1>pair_style lj/cut/dipole/cut command<a class="headerlink" href="#pair-style-lj-cut-dipole-cut-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-dipole-cut-gpu-command">
-<h1>pair_style lj/cut/dipole/cut/gpu command<a class="headerlink" href="#pair-style-lj-cut-dipole-cut-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-dipole-cut-omp-command">
-<h1>pair_style lj/cut/dipole/cut/omp command<a class="headerlink" href="#pair-style-lj-cut-dipole-cut-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-sf-dipole-sf-command">
-<h1>pair_style lj/sf/dipole/sf command<a class="headerlink" href="#pair-style-lj-sf-dipole-sf-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-sf-dipole-sf-gpu-command">
-<h1>pair_style lj/sf/dipole/sf/gpu command<a class="headerlink" href="#pair-style-lj-sf-dipole-sf-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-sf-dipole-sf-omp-command">
-<h1>pair_style lj/sf/dipole/sf/omp command<a class="headerlink" href="#pair-style-lj-sf-dipole-sf-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-dipole-long-command">
-<h1>pair_style lj/cut/dipole/long command<a class="headerlink" href="#pair-style-lj-cut-dipole-long-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-long-dipole-long-command">
-<h1>pair_style lj/long/dipole/long command<a class="headerlink" href="#pair-style-lj-long-dipole-long-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/dipole/cut cutoff (cutoff2)
+
+
+<HR>
+
+<H3>pair_style lj/cut/dipole/cut command 
+</H3>
+<H3>pair_style lj/cut/dipole/cut/gpu command 
+</H3>
+<H3>pair_style lj/cut/dipole/cut/omp command 
+</H3>
+<H3>pair_style lj/sf/dipole/sf command 
+</H3>
+<H3>pair_style lj/sf/dipole/sf/gpu command 
+</H3>
+<H3>pair_style lj/sf/dipole/sf/omp command 
+</H3>
+<H3>pair_style lj/cut/dipole/long command 
+</H3>
+<H3>pair_style lj/long/dipole/long command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style lj/cut/dipole/cut cutoff (cutoff2)
 pair_style lj/sf/dipole/sf cutoff (cutoff2)
 pair_style lj/cut/dipole/long cutoff (cutoff2)
-pair_style lj/long/dipole/long flag_lj flag_coul cutoff (cutoff2)
-</pre></div>
-</div>
-<ul class="simple">
-<li>cutoff = global cutoff LJ (and Coulombic if only 1 arg) (distance units)</li>
-<li>cutoff2 = global cutoff for Coulombic and dipole (optional) (distance units)</li>
-<li>flag_lj = <em>long</em> or <em>cut</em> or <em>off</em></li>
-</ul>
-<pre class="literal-block">
-<em>long</em> = use long-range damping on dispersion 1/r^6 term
-  <em>cut</em> = use a cutoff on dispersion 1/r^6 term
-  <em>off</em> = omit disperion 1/r^6 term entirely
-</pre>
-<ul class="simple">
-<li>flag_coul = <em>long</em> or <em>off</em></li>
-</ul>
-<pre class="literal-block">
-<em>long</em> = use long-range damping on Coulombic 1/r and point-dipole terms
-  <em>off</em> = omit Coulombic and point-dipole terms entirely
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/dipole/cut 10.0
-pair_coeff * * 1.0 1.0
-pair_coeff 2 3 1.0 1.0 2.5 4.0
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/sf/dipole/sf 9.0
-pair_coeff * * 1.0 1.0
-pair_coeff 2 3 1.0 1.0 2.5 4.0
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/dipole/long 10.0
-pair_coeff * * 1.0 1.0
-pair_coeff 2 3 1.0 1.0 2.5 4.0
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/long/dipole/long long long 3.5 10.0
-pair_coeff * * 1.0 1.0
-pair_coeff 2 3 1.0 1.0 2.5 4.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>lj/cut/dipole/cut</em> computes interactions between pairs of particles
+pair_style lj/long/dipole/long flag_lj flag_coul cutoff (cutoff2) 
+</PRE>
+<UL><LI>cutoff = global cutoff LJ (and Coulombic if only 1 arg) (distance units) 
+
+<LI>cutoff2 = global cutoff for Coulombic and dipole (optional) (distance units) 
+
+<LI>flag_lj = <I>long</I> or <I>cut</I> or <I>off</I> 
+
+<PRE>  <I>long</I> = use long-range damping on dispersion 1/r^6 term
+  <I>cut</I> = use a cutoff on dispersion 1/r^6 term
+  <I>off</I> = omit disperion 1/r^6 term entirely 
+</PRE>
+<LI>flag_coul = <I>long</I> or <I>off</I> 
+
+<PRE>  <I>long</I> = use long-range damping on Coulombic 1/r and point-dipole terms
+  <I>off</I> = omit Coulombic and point-dipole terms entirely 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style lj/cut/dipole/cut 10.0
+pair_coeff * * 1.0 1.0 
+pair_coeff 2 3 1.0 1.0 2.5 4.0 
+</PRE>
+<PRE>pair_style lj/sf/dipole/sf 9.0
+pair_coeff * * 1.0 1.0 
+pair_coeff 2 3 1.0 1.0 2.5 4.0 
+</PRE>
+<PRE>pair_style lj/cut/dipole/long 10.0
+pair_coeff * * 1.0 1.0 
+pair_coeff 2 3 1.0 1.0 2.5 4.0 
+</PRE>
+<PRE>pair_style lj/long/dipole/long long long 3.5 10.0
+pair_coeff * * 1.0 1.0 
+pair_coeff 2 3 1.0 1.0 2.5 4.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>lj/cut/dipole/cut</I> computes interactions between pairs of particles
 that each have a charge and/or a point dipole moment.  In addition to
 the usual Lennard-Jones interaction between the particles (Elj) the
 charge-charge (Eqq), charge-dipole (Eqp), and dipole-dipole (Epp)
 interactions are computed by these formulas for the energy (E), force
-(F), and torque (T) between particles I and J.</p>
-<img alt="_images/pair_dipole.jpg" class="align-center" src="_images/pair_dipole.jpg" />
-<p>where qi and qj are the charges on the two particles, pi and pj are
+(F), and torque (T) between particles I and J.
+</P>
+<CENTER><IMG SRC = "Eqs/pair_dipole.jpg">
+</CENTER>
+<P>where qi and qj are the charges on the two particles, pi and pj are
 the dipole moment vectors of the two particles, r is their separation
 distance, and the vector r = Ri - Rj is the separation vector between
 the two particles.  Note that Eqq and Fqq are simply Coulombic energy
 and force, Fij = -Fji as symmetric forces, and Tij != -Tji since the
 torques do not act symmetrically.  These formulas are discussed in
-<a class="reference internal" href="pair_gayberne.html#allen"><span>(Allen)</span></a> and in <a class="reference internal" href="#toukmaji"><span>(Toukmaji)</span></a>.</p>
-<p>Style <em>lj/sf/dipole/sf</em> computes &#8220;shifted-force&#8221; interactions between
+<A HREF = "#Allen">(Allen)</A> and in <A HREF = "#Toukmaji">(Toukmaji)</A>.
+</P>
+<P>Style <I>lj/sf/dipole/sf</I> computes "shifted-force" interactions between
 pairs of particles that each have a charge and/or a point dipole
 moment. In general, a shifted-force potential is a (sligthly) modified
 potential containing extra terms that make both the energy and its
 derivative go to zero at the cutoff distance; this removes
 (cutoff-related) problems in energy conservation and any numerical
-instability in the equations of motion <a class="reference internal" href="pair_gayberne.html#allen"><span>(Allen)</span></a>. Shifted-force
+instability in the equations of motion <A HREF = "#Allen">(Allen)</A>. Shifted-force
 interactions for the Lennard-Jones (E_LJ), charge-charge (Eqq),
 charge-dipole (Eqp), dipole-charge (Epq) and dipole-dipole (Epp)
 potentials are computed by these formulas for the energy (E), force
-(F), and torque (T) between particles I and J:</p>
-<img alt="_images/pair_dipole_sf.jpg" class="align-center" src="_images/pair_dipole_sf.jpg" />
-<img alt="_images/pair_dipole_sf2.jpg" class="align-center" src="_images/pair_dipole_sf2.jpg" />
-<p>where epsilon and sigma are the standard LJ parameters, r_c is the
+(F), and torque (T) between particles I and J:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_dipole_sf.jpg">
+</CENTER>
+<CENTER><IMG SRC = "Eqs/pair_dipole_sf2.jpg">
+</CENTER>
+<P>where epsilon and sigma are the standard LJ parameters, r_c is the
 cutoff, qi and qj are the charges on the two particles, pi and pj are
 the dipole moment vectors of the two particles, r is their separation
 distance, and the vector r = Ri - Rj is the separation vector between
 the two particles.  Note that Eqq and Fqq are simply Coulombic energy
 and force, Fij = -Fji as symmetric forces, and Tij != -Tji since the
 torques do not act symmetrically.  The shifted-force formula for the
-Lennard-Jones potential is reported in <a class="reference internal" href="#stoddard"><span>(Stoddard)</span></a>.  The
+Lennard-Jones potential is reported in <A HREF = "#Stoddard">(Stoddard)</A>.  The
 original (unshifted) formulas for the electrostatic potentials, forces
-and torques can be found in <a class="reference internal" href="#price"><span>(Price)</span></a>.  The shifted-force
+and torques can be found in <A HREF = "#Price">(Price)</A>.  The shifted-force
 electrostatic potentials have been obtained by applying equation 5.13
-of <a class="reference internal" href="pair_gayberne.html#allen"><span>(Allen)</span></a>. The formulas for the corresponding forces and
-torques have been obtained by applying the &#8216;chain rule&#8217; as in appendix
-C.3 of <a class="reference internal" href="pair_gayberne.html#allen"><span>(Allen)</span></a>.</p>
-<p>If one cutoff is specified in the pair_style command, it is used for
+of <A HREF = "#Allen">(Allen)</A>. The formulas for the corresponding forces and
+torques have been obtained by applying the 'chain rule' as in appendix
+C.3 of <A HREF = "#Allen">(Allen)</A>.
+</P>
+<P>If one cutoff is specified in the pair_style command, it is used for
 both the LJ and Coulombic (q,p) terms.  If two cutoffs are specified,
 they are used as cutoffs for the LJ and Coulombic (q,p) terms
-respectively.</p>
-<p>Style <em>lj/cut/dipole/long</em> computes long-range point-dipole
-interactions as discussed in <a class="reference internal" href="#toukmaji"><span>(Toukmaji)</span></a>. Dipole-dipole,
+respectively.
+</P>
+<P>Style <I>lj/cut/dipole/long</I> computes long-range point-dipole
+interactions as discussed in <A HREF = "#Toukmaji">(Toukmaji)</A>. Dipole-dipole,
 dipole-charge, and charge-charge interactions are all supported, along
 with the standard 12/6 Lennard-Jones interactions, which are computed
-with a cutoff.  A <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> must be defined to
-use this pair style.  Currently, only <a class="reference internal" href="kspace_style.html"><em>kspace_style ewald/disp</em></a> support long-range point-dipole
-interactions.</p>
-<p>Style <em>lj/long/dipole/long</em> also computes point-dipole interactions as
-discussed in <a class="reference internal" href="#toukmaji"><span>(Toukmaji)</span></a>. Long-range dipole-dipole,
+with a cutoff.  A <A HREF = "kspace_style.html">kspace_style</A> must be defined to
+use this pair style.  Currently, only <A HREF = "kspace_style.html">kspace_style
+ewald/disp</A> support long-range point-dipole
+interactions.
+</P>
+<P>Style <I>lj/long/dipole/long</I> also computes point-dipole interactions as
+discussed in <A HREF = "#Toukmaji">(Toukmaji)</A>. Long-range dipole-dipole,
 dipole-charge, and charge-charge interactions are all supported, along
 with the standard 12/6 Lennard-Jones interactions.  LJ interactions
-can be cutoff or long-ranged.</p>
-<p>For style <em>lj/long/dipole/long</em>, if <em>flag_lj</em> is set to <em>long</em>, no
+can be cutoff or long-ranged.
+</P>
+<P>For style <I>lj/long/dipole/long</I>, if <I>flag_lj</I> is set to <I>long</I>, no
 cutoff is used on the LJ 1/r^6 dispersion term.  The long-range
-portion is calculated by using the <a class="reference internal" href="kspace_style.html"><em>kspace_style ewald_disp</em></a> command.  The specified LJ cutoff then
+portion is calculated by using the <A HREF = "kspace_style.html">kspace_style
+ewald_disp</A> command.  The specified LJ cutoff then
 determines which portion of the LJ interactions are computed directly
 by the pair potential versus which part is computed in reciprocal
-space via the Kspace style.  If <em>flag_lj</em> is set to <em>cut</em>, the LJ
-interactions are simply cutoff, as with <a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut</em></a>.  If <em>flag_lj</em> is set to <em>off</em>, LJ interactions
-are not computed at all.</p>
-<p>If <em>flag_coul</em> is set to <em>long</em>, no cutoff is used on the Coulombic or
+space via the Kspace style.  If <I>flag_lj</I> is set to <I>cut</I>, the LJ
+interactions are simply cutoff, as with <A HREF = "pair_lj.html">pair_style
+lj/cut</A>.  If <I>flag_lj</I> is set to <I>off</I>, LJ interactions
+are not computed at all.
+</P>
+<P>If <I>flag_coul</I> is set to <I>long</I>, no cutoff is used on the Coulombic or
 dipole interactions.  The long-range portion is calculated by using
-<em>ewald_disp</em> of the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command. If
-<em>flag_coul</em> is set to <em>off</em>, Coulombic and dipole interactions are not
-computed at all.</p>
-<p>Atoms with dipole moments should be integrated using the <a class="reference internal" href="fix_nve_sphere.html"><em>fix nve/sphere update dipole</em></a> command to rotate the
-dipole moments.  The <em>omega</em> option on the <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> command can be used to thermostat the
-rotational motion.  The <a class="reference internal" href="compute_temp_sphere.html"><em>compute temp/sphere</em></a>
+<I>ewald_disp</I> of the <A HREF = "kspace_style.html">kspace_style</A> command. If
+<I>flag_coul</I> is set to <I>off</I>, Coulombic and dipole interactions are not
+computed at all.
+</P>
+<P>Atoms with dipole moments should be integrated using the <A HREF = "fix_nve_sphere.html">fix
+nve/sphere update dipole</A> command to rotate the
+dipole moments.  The <I>omega</I> option on the <A HREF = "fix_langevin.html">fix
+langevin</A> command can be used to thermostat the
+rotational motion.  The <A HREF = "compute_temp_sphere.html">compute temp/sphere</A>
 command can be used to monitor the temperature, since it includes
-rotational degrees of freedom.  The <a class="reference internal" href="atom_style.html"><em>atom_style dipole</em></a> command should be used since it defines the
+rotational degrees of freedom.  The <A HREF = "atom_style.html">atom_style
+dipole</A> command should be used since it defines the
 point dipoles and their rotational state.  The magnitude of the dipole
 moment for each type of particle can be defined by the
-<code class="xref doc docutils literal"><span class="pre">dipole</span></code> command or in the &#8220;Dipoles&#8221; section of the data
-file read in by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command.  Their initial
-orientation can be defined by the <a class="reference internal" href="set.html"><em>set dipole</em></a> command or in
-the &#8220;Atoms&#8221; section of the data file.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+<A HREF = "dipole.html">dipole</A> command or in the "Dipoles" section of the data
+file read in by the <A HREF = "read_data.html">read_data</A> command.  Their initial
+orientation can be defined by the <A HREF = "set.html">set dipole</A> command or in
+the "Atoms" section of the data file.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands, or by mixing as described below:</p>
-<ul class="simple">
-<li>epsilon (energy units)</li>
-<li>sigma (distance units)</li>
-<li>cutoff1 (distance units)</li>
-<li>cutoff2 (distance units)</li>
-</ul>
-<p>The latter 2 coefficients are optional.  If not specified, the global
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands, or by mixing as described below:
+</P>
+<UL><LI>epsilon (energy units)
+<LI>sigma (distance units)
+<LI>cutoff1 (distance units)
+<LI>cutoff2 (distance units) 
+</UL>
+<P>The latter 2 coefficients are optional.  If not specified, the global
 LJ and Coulombic cutoffs specified in the pair_style command are used.
 If only one cutoff is specified, it is used as the cutoff for both LJ
 and Coulombic interactions for this type pair.  If both coefficients
 are specified, they are used as the LJ and Coulombic cutoffs for this
-type pair.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+type pair.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distances for this pair style can be mixed.  The default
-mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command for details.</p>
-<p>For atom type pairs I,J and I != J, the A, sigma, d1, and d2
+mix value is <I>geometric</I>.  See the "pair_modify" command for details.
+</P>
+<P>For atom type pairs I,J and I != J, the A, sigma, d1, and d2
 coefficients and cutoff distance for this pair style can be mixed.  A
 is an energy value mixed like a LJ epsilon.  D1 and d2 are distance
 values and are mixed like sigma.  The default mix value is
-<em>geometric</em>.  See the &#8220;pair_modify&#8221; command for details.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+<I>geometric</I>.  See the "pair_modify" command for details.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A> 
 shift option for the energy of the Lennard-Jones portion of the pair
-interaction; such energy goes to zero at the cutoff by construction.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
-for this pair style.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+interaction; such energy goes to zero at the cutoff by construction.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
+for this pair style.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
 tail option for adding long-range tail corrections to energy and
-pressure.</p>
-<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>The <em>lj/cut/dipole/cut</em>, <em>lj/cut/dipole/long</em>, and
-<em>lj/long/dipole/long</em> styles are part of the DIPOLE package.  They are
-only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>The <em>lj/sf/dipole/sf</em> style is part of the USER-MISC package.  It is
-only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>Using dipole pair styles with <em>electron</em> <a class="reference internal" href="units.html"><em>units</em></a> is not
-currently supported.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="allen"><strong>(Allen)</strong> Allen and Tildesley, Computer Simulation of Liquids,
-Clarendon Press, Oxford, 1987.</p>
-<p id="toukmaji"><strong>(Toukmaji)</strong> Toukmaji, Sagui, Board, and Darden, J Chem Phys, 113,
-10913 (2000).</p>
-<p id="stoddard"><strong>(Stoddard)</strong> Stoddard and Ford, Phys Rev A, 8, 1504 (1973).</p>
-<p id="price"><strong>(Price)</strong> Price, Stone and Alderton, Mol Phys, 52, 987 (1984).</p>
-</div>
-</div>
+pressure.
+</P>
+<P>This pair style writes its information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>The <I>lj/cut/dipole/cut</I>, <I>lj/cut/dipole/long</I>, and
+<I>lj/long/dipole/long</I> styles are part of the DIPOLE package.  They are
+only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>The <I>lj/sf/dipole/sf</I> style is part of the USER-MISC package.  It is
+only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>Using dipole pair styles with <I>electron</I> <A HREF = "units.html">units</A> is not
+currently supported.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Allen"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Allen)</B> Allen and Tildesley, Computer Simulation of Liquids,
+Clarendon Press, Oxford, 1987.
+</P>
+<A NAME = "Toukmaji"></A>
 
-  <hr/>
+<P><B>(Toukmaji)</B> Toukmaji, Sagui, Board, and Darden, J Chem Phys, 113,
+10913 (2000).
+</P>
+<A NAME = "Stoddard"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+<P><B>(Stoddard)</B> Stoddard and Ford, Phys Rev A, 8, 1504 (1973).
+</P>
+<A NAME = "Price"></A>
 
-</footer>
-
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
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-        };
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-      <script type="text/javascript" src="_static/jquery.js"></script>
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-    <script type="text/javascript" src="_static/js/theme.js"></script>
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\ No newline at end of file
+<P><B>(Price)</B> Price, Stone and Alderton, Mol Phys, 52, 987 (1984).
+</P>
+</HTML>
diff --git a/doc/pair_dpd.html b/doc/pair_dpd.html
index 3ccb23ce40..91d610c71a 100644
--- a/doc/pair_dpd.html
+++ b/doc/pair_dpd.html
@@ -1,372 +1,221 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="pair-style-dpd-command">
-<span id="index-0"></span><h1>pair_style dpd command<a class="headerlink" href="#pair-style-dpd-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-dpd-gpu-command">
-<h1>pair_style dpd/gpu command<a class="headerlink" href="#pair-style-dpd-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-dpd-omp-command">
-<h1>pair_style dpd/omp command<a class="headerlink" href="#pair-style-dpd-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-dpd-tstat-command">
-<h1>pair_style dpd/tstat command<a class="headerlink" href="#pair-style-dpd-tstat-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-dpd-tstat-gpu-command">
-<h1>pair_style dpd/tstat/gpu command<a class="headerlink" href="#pair-style-dpd-tstat-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-dpd-tstat-omp-command">
-<h1>pair_style dpd/tstat/omp command<a class="headerlink" href="#pair-style-dpd-tstat-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style dpd T cutoff seed
-pair_style dpd/tstat Tstart Tstop cutoff seed
-</pre></div>
-</div>
-<ul class="simple">
-<li>T = temperature (temperature units)</li>
-<li>Tstart,Tstop = desired temperature at start/end of run (temperature units)</li>
-<li>cutoff = global cutoff for DPD interactions (distance units)</li>
-<li>seed = random # seed (positive integer)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style dpd 1.0 2.5 34387
+
+
+<HR>
+
+<H3>pair_style dpd command 
+</H3>
+<H3>pair_style dpd/gpu command 
+</H3>
+<H3>pair_style dpd/omp command 
+</H3>
+<H3>pair_style dpd/tstat command 
+</H3>
+<H3>pair_style dpd/tstat/gpu command 
+</H3>
+<H3>pair_style dpd/tstat/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style dpd T cutoff seed
+pair_style dpd/tstat Tstart Tstop cutoff seed 
+</PRE>
+<UL><LI>T = temperature (temperature units)
+<LI>Tstart,Tstop = desired temperature at start/end of run (temperature units)
+<LI>cutoff = global cutoff for DPD interactions (distance units)
+<LI>seed = random # seed (positive integer) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style dpd 1.0 2.5 34387
 pair_coeff * * 3.0 1.0
-pair_coeff 1 1 3.0 1.0 1.0
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style dpd/tstat 1.0 1.0 2.5 34387
+pair_coeff 1 1 3.0 1.0 1.0 
+</PRE>
+<PRE>pair_style dpd/tstat 1.0 1.0 2.5 34387
 pair_coeff * * 1.0
-pair_coeff 1 1 1.0 1.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>dpd</em> computes a force field for dissipative particle dynamics
-(DPD) following the exposition in <a class="reference internal" href="#groot"><span>(Groot)</span></a>.</p>
-<p>Style <em>dpd/tstat</em> invokes a DPD thermostat on pairwise interactions,
+pair_coeff 1 1 1.0 1.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>dpd</I> computes a force field for dissipative particle dynamics
+(DPD) following the exposition in <A HREF = "#Groot">(Groot)</A>.
+</P>
+<P>Style <I>dpd/tstat</I> invokes a DPD thermostat on pairwise interactions,
 which is equivalent to the non-conservative portion of the DPD force
 field.  This pair-wise thermostat can be used in conjunction with any
-<a class="reference internal" href="pair_style.html"><em>pair style</em></a>, and in leiu of per-particle thermostats
-like <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> or ensemble thermostats like
-Nose Hoover as implemented by <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>.  To use
-<em>dpd/stat</em> as a thermostat for another pair style, use the <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid/overlay</em></a> command to compute both the desired
-pair interaction and the thermostat for each pair of particles.</p>
-<p>For style <em>dpd</em>, the force on atom I due to atom J is given as a sum
-of 3 terms</p>
-<img alt="_images/pair_dpd.jpg" class="align-center" src="_images/pair_dpd.jpg" />
-<p>where Fc is a conservative force, Fd is a dissipative force, and Fr is
+<A HREF = "pair_style.html">pair style</A>, and in leiu of per-particle thermostats
+like <A HREF = "fix_langevin.html">fix langevin</A> or ensemble thermostats like
+Nose Hoover as implemented by <A HREF = "fix_nh.html">fix nvt</A>.  To use
+<I>dpd/stat</I> as a thermostat for another pair style, use the <A HREF = "pair_hybrid.html">pair_style
+hybrid/overlay</A> command to compute both the desired
+pair interaction and the thermostat for each pair of particles.
+</P>
+<P>For style <I>dpd</I>, the force on atom I due to atom J is given as a sum
+of 3 terms
+</P>
+<CENTER><IMG SRC = "Eqs/pair_dpd.jpg">
+</CENTER>
+<P>where Fc is a conservative force, Fd is a dissipative force, and Fr is
 a random force.  Rij is a unit vector in the direction Ri - Rj, Vij is
 the vector difference in velocities of the two atoms = Vi - Vj, alpha
 is a Gaussian random number with zero mean and unit variance, dt is
 the timestep size, and w(r) is a weighting factor that varies between
 0 and 1.  Rc is the cutoff.  Sigma is set equal to sqrt(2 Kb T gamma),
 where Kb is the Boltzmann constant and T is the temperature parameter
-in the pair_style command.</p>
-<p>For style <em>dpd/tstat</em>, the force on atom I due to atom J is the same
+in the pair_style command.
+</P>
+<P>For style <I>dpd/tstat</I>, the force on atom I due to atom J is the same
 as the above equation, except that the conservative Fc term is
 dropped.  Also, during the run, T is set each timestep to a ramped
-value from Tstart to Tstop.</p>
-<p>For style <em>dpd</em>, the pairwise energy associated with style <em>dpd</em> is
+value from Tstart to Tstop.
+</P>
+<P>For style <I>dpd</I>, the pairwise energy associated with style <I>dpd</I> is
 only due to the conservative force term Fc, and is shifted to be zero
 at the cutoff distance Rc.  The pairwise virial is calculated using
-all 3 terms.  For style <em>dpd/tstat</em> there is no pairwise energy, but
-the last two terms of the formula make a contribution to the virial.</p>
-<p>For style <em>dpd</em>, the following coefficients must be defined for each
-pair of atoms types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in
+all 3 terms.  For style <I>dpd/tstat</I> there is no pairwise energy, but
+the last two terms of the formula make a contribution to the virial.
+</P>
+<P>For style <I>dpd</I>, the following coefficients must be defined for each
+pair of atoms types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in
 the examples above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands:</p>
-<ul class="simple">
-<li>A (force units)</li>
-<li>gamma (force/velocity units)</li>
-<li>cutoff (distance units)</li>
-</ul>
-<p>The last coefficient is optional.  If not specified, the global DPD
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands:
+</P>
+<UL><LI>A (force units)
+<LI>gamma (force/velocity units)
+<LI>cutoff (distance units) 
+</UL>
+<P>The last coefficient is optional.  If not specified, the global DPD
 cutoff is used.  Note that sigma is set equal to sqrt(2 T gamma),
-where T is the temperature set by the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a>
-command so it does not need to be specified.</p>
-<p>For style <em>dpd/tstat</em>, the coefficiencts defined for each pair of
-atoms types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command is the same,
-except that A is not included.</p>
-<p>The GPU-accelerated versions of these styles are implemented based on
-the work of <a class="reference internal" href="#afshar"><span>(Afshar)</span></a> and <a class="reference internal" href="#phillips"><span>(Phillips)</span></a>.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you are modeling DPD polymer chains, you may want
-to use the <a class="reference internal" href="pair_srp.html"><em>pair_style srp</em></a> command in conjuction with
+where T is the temperature set by the <A HREF = "pair_style.html">pair_style</A>
+command so it does not need to be specified.
+</P>
+<P>For style <I>dpd/tstat</I>, the coefficiencts defined for each pair of
+atoms types via the <A HREF = "pair_coeff.html">pair_coeff</A> command is the same,
+except that A is not included.
+</P>
+<P>The GPU-accelerated versions of these styles are implemented based on
+the work of <A HREF = "#Afshar">(Afshar)</A> and <A HREF = "#Phillips">(Phillips)</A>.
+</P>
+<P>IMPORTANT NOTE: If you are modeling DPD polymer chains, you may want
+to use the <A HREF = "pair_srp.html">pair_style srp</A> command in conjuction with
 these pair styles.  It is a soft segmental repulsive potential (SRP)
-that can prevent DPD polymer chains from crossing each other.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The virial calculation for pressure when using this
+that can prevent DPD polymer chains from crossing each other.
+</P>
+<P>IMPORTANT NOTE: The virial calculation for pressure when using this
 pair style includes all the components of force listed above,
-including the random force.</p>
-</div>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+including the random force.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>These pair styles do not support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.</p>
-<p>These pair styles do not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>These pair styles do not support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.
+</P>
+<P>These pair styles do not support the <A HREF = "pair_modify.html">pair_modify</A>
 shift option for the energy of the pair interaction.  Note that as
 discussed above, the energy due to the conservative Fc term is already
-shifted to be 0.0 at the cutoff distance Rc.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
-for these pair styles.</p>
-<p>These pair style do not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shifted to be 0.0 at the cutoff distance Rc.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
+for these pair styles.
+</P>
+<P>These pair style do not support the <A HREF = "pair_modify.html">pair_modify</A>
 tail option for adding long-range tail corrections to energy and
-pressure.</p>
-<p>These pair styles writes their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+pressure.
+</P>
+<P>These pair styles writes their information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
 to be specified in an input script that reads a restart file.  Note
 that the user-specified random number seed is stored in the restart
 file, so when a simulation is restarted, each processor will
 re-initialize its random number generator the same way it did
 initially.  This means the random forces will be random, but will not
 be the same as they would have been if the original simulation had
-continued past the restart time.</p>
-<p>These pair styles can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-<p>The <em>dpd/tstat</em> style can ramp its target temperature over multiple
-runs, using the <em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a>
-command.  See the <a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do
-this.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>The default frequency for rebuilding neighbor lists is every 10 steps
-(see the <a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a> command). This may be too
-infrequent for style <em>dpd</em> simulations since particles move rapidly
+continued past the restart time.
+</P>
+<P>These pair styles can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  They do not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<P>The <I>dpd/tstat</I> style can ramp its target temperature over multiple
+runs, using the <I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A>
+command.  See the <A HREF = "run.html">run</A> command for details of how to do
+this.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>The default frequency for rebuilding neighbor lists is every 10 steps
+(see the <A HREF = "neigh_modify.html">neigh_modify</A> command). This may be too
+infrequent for style <I>dpd</I> simulations since particles move rapidly
 and can overlap by large amounts.  If this setting yields a non-zero
-number of &#8220;dangerous&#8221; reneighborings (printed at the end of a
+number of "dangerous" reneighborings (printed at the end of a
 simulation), you should experiment with forcing reneighboring more
-often and see if system energies/trajectories change.</p>
-<p>These pair styles requires you to use the <a class="reference internal" href="comm_modify.html"><em>comm_modify vel yes</em></a> command so that velocites are stored by ghost
-atoms.</p>
-<p>These pair styles will not restart exactly when using the
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command, though they should provide
+often and see if system energies/trajectories change.
+</P>
+<P>These pair styles requires you to use the <A HREF = "comm_modify.html">comm_modify vel
+yes</A> command so that velocites are stored by ghost
+atoms.
+</P>
+<P>These pair styles will not restart exactly when using the
+<A HREF = "read_restart.html">read_restart</A> command, though they should provide
 statistically similar results.  This is because the forces they
 compute depend on atom velocities.  See the
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for more details.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>, <a class="reference internal" href="pair_srp.html"><em>pair_style srp</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="groot"><strong>(Groot)</strong> Groot and Warren, J Chem Phys, 107, 4423-35 (1997).</p>
-<p id="afshar"><strong>(Afshar)</strong> Afshar, F. Schmid, A. Pishevar, S. Worley, Comput Phys
-Comm, 184, 1119-1128 (2013).</p>
-<p id="phillips"><strong>(Phillips)</strong> C. L. Phillips, J. A. Anderson, S. C. Glotzer, Comput
-Phys Comm, 230, 7191-7201 (2011).</p>
-</div>
-</div>
+<A HREF = "read_restart.html">read_restart</A> command for more details.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_langevin.html">fix
+langevin</A>, <A HREF = "pair_srp.html">pair_style srp</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Groot"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Groot)</B> Groot and Warren, J Chem Phys, 107, 4423-35 (1997).
+</P>
+<A NAME = "Afshar"></A>
 
-  <hr/>
+<P><B>(Afshar)</B> Afshar, F. Schmid, A. Pishevar, S. Worley, Comput Phys
+Comm, 184, 1119-1128 (2013).
+</P>
+<A NAME = "Phillips"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
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-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
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-    </script>
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\ No newline at end of file
+<P><B>(Phillips)</B> C. L. Phillips, J. A. Anderson, S. C. Glotzer, Comput
+Phys Comm, 230, 7191-7201 (2011).
+</P>
+</HTML>
diff --git a/doc/pair_dsmc.html b/doc/pair_dsmc.html
index 8a974e9c9b..f21cefe8c7 100644
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+++ b/doc/pair_dsmc.html
@@ -1,316 +1,154 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="pair-style-dsmc-command">
-<span id="index-0"></span><h1>pair_style dsmc command<a class="headerlink" href="#pair-style-dsmc-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style dsmc max_cell_size seed weighting Tref Nrecompute Nsample
-</pre></div>
-</div>
-<ul class="simple">
-<li>max_cell_size = global maximum cell size for DSMC interactions (distance units)</li>
-<li>seed = random # seed (positive integer)</li>
-<li>weighting = macroparticle weighting</li>
-<li>Tref = reference temperature (temperature units)</li>
-<li>Nrecompute = recompute v*sigma_max every this many timesteps (timesteps)</li>
-<li>Nsample = sample this many times in recomputing v*sigma_max</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style dsmc 2.5 34387 10 1.0 100 20
+
+
+<HR>
+
+<H3>pair_style dsmc command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style dsmc max_cell_size seed weighting Tref Nrecompute Nsample 
+</PRE>
+<UL><LI>max_cell_size = global maximum cell size for DSMC interactions (distance units) 
+<LI>seed = random # seed (positive integer) 
+<LI>weighting = macroparticle weighting
+<LI>Tref = reference temperature (temperature units)
+<LI>Nrecompute = recompute v*sigma_max every this many timesteps (timesteps)
+<LI>Nsample = sample this many times in recomputing v*sigma_max 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style dsmc 2.5 34387 10 1.0 100 20
 pair_coeff * * 1.0
-pair_coeff 1 1 1.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>dsmc</em> computes collisions between pairs of particles for a
+pair_coeff 1 1 1.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>dsmc</I> computes collisions between pairs of particles for a
 direct simulation Monte Carlo (DSMC) model following the exposition in
-<a class="reference internal" href="#bird"><span>(Bird)</span></a>.  Each collision resets the velocities of the two
+<A HREF = "#Bird">(Bird)</A>.  Each collision resets the velocities of the two
 particles involved.  The number of pairwise collisions for each pair
 or particle types and the length scale within which they occur are
 determined by the parameters of the pair_style and pair_coeff
-commands.</p>
-<p>Stochastic collisions are performed using the variable hard sphere
-(VHS) approach, with the user-defined <em>max_cell_size</em> value used as
+commands.
+</P>
+<P>Stochastic collisions are performed using the variable hard sphere
+(VHS) approach, with the user-defined <I>max_cell_size</I> value used as
 the maximum DSMC cell size, and reference cross-sections for
-collisions given using the pair_coeff command.</p>
-<p>There is no pairwise energy or virial contributions associated with
-this pair style.</p>
-<p>The following coefficient must be defined for each pair of atoms types
-via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples above,
+collisions given using the pair_coeff command.
+</P>
+<P>There is no pairwise energy or virial contributions associated with
+this pair style.
+</P>
+<P>The following coefficient must be defined for each pair of atoms types
+via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples above,
 or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands:</p>
-<ul class="simple">
-<li>sigma (area units, i.e. distance-squared)</li>
-</ul>
-<p>The global DSMC <em>max_cell_size</em> determines the maximum cell length
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands:
+</P>
+<UL><LI>sigma (area units, i.e. distance-squared) 
+</UL>
+<P>The global DSMC <I>max_cell_size</I> determines the maximum cell length
 used in the DSMC calculation.  A structured mesh is overlayed on the
 simulation box such that an integer number of cells are created in
-each direction for each processor&#8217;s sub-domain.  Cell lengths are
-adjusted up to the user-specified maximum cell size.</p>
-<hr class="docutils" />
-<p>To perform a DSMC simulation with LAMMPS, several additional options
+each direction for each processor's sub-domain.  Cell lengths are
+adjusted up to the user-specified maximum cell size.
+</P>
+<HR>
+
+<P>To perform a DSMC simulation with LAMMPS, several additional options
 should be set in your input script, though LAMMPS does not check for
-these settings.</p>
-<p>Since this pair style does not compute particle forces, you should use
-the &#8220;fix nve/noforce&#8221; time integration fix for the DSMC particles,
-e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>fix 1 all nve/noforce
-</pre></div>
-</div>
-<p>This pair style assumes that all particles will communicated to
+these settings.
+</P>
+<P>Since this pair style does not compute particle forces, you should use
+the "fix nve/noforce" time integration fix for the DSMC particles,
+e.g.
+</P>
+<PRE>fix 1 all nve/noforce 
+</PRE>
+<P>This pair style assumes that all particles will communicated to
 neighboring processors every timestep as they move.  This makes it
 possible to perform all collisions between pairs of particles that are
 on the same processor.  To ensure this occurs, you should use
-these commands:</p>
-<div class="highlight-python"><div class="highlight"><pre>neighbor 0.0 bin
+these commands:
+</P>
+<PRE>neighbor 0.0 bin
 neigh_modify every 1 delay 0 check no
 atom_modify sort 0 0.0
-communicate single cutoff 0.0
-</pre></div>
-</div>
-<p>These commands ensure that LAMMPS communicates particles to
+communicate single cutoff 0.0 
+</PRE>
+<P>These commands ensure that LAMMPS communicates particles to
 neighboring processors every timestep and that no ghost atoms are
 created.  The output statistics for a simulation run should indicate
-there are no ghost particles or neighbors.</p>
-<p>In order to get correct DSMC collision statistics, users should
-specify a Gaussian velocity distribution when populating the
+there are no ghost particles or neighbors.
+</P>
+<P>In order to get correct DSMC collision statistics, users should
+specify a Gaussian velocity distribution when populating the 
 simulation domain. Note that the default velocity distribution is
 uniform, which will not give good DSMC collision rates. Specify
-&#8220;dist gaussian&#8221; when using the <a class="reference internal" href="velocity.html"><em>velocity</em></a> command
-as in the following:</p>
-<div class="highlight-python"><div class="highlight"><pre>velocity all create 594.6 87287 loop geom dist gaussian
-</pre></div>
-</div>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>This pair style does not support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift option for the energy of the pair interaction.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
-for this pair style.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+"dist gaussian" when using the <A HREF = "velocity.html">velocity</A> command 
+as in the following:
+</P>
+<PRE>velocity all create 594.6 87287 loop geom dist gaussian 
+</PRE>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>This pair style does not support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift option for the energy of the pair interaction.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
+for this pair style.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
 tail option for adding long-range tail corrections to energy and
-pressure.</p>
-<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+pressure.
+</P>
+<P>This pair style writes its information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
 to be specified in an input script that reads a restart file.  Note
 that the user-specified random number seed is stored in the restart
 file, so when a simulation is restarted, each processor will
 re-initialize its random number generator the same way it did
 initially.  This means the random forces will be random, but will not
 be the same as they would have been if the original simulation had
-continued past the restart time.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This style is part of the MC package.  It is only enabled if LAMMPS
-was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="fix_nve_noforce.html"><em>fix nve/noforce</em></a>,
-<a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a>, <a class="reference internal" href="neighbor.html"><em>neighbor</em></a>,
-<a class="reference internal" href="comm_modify.html"><em>comm_modify</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="bird"><strong>(Bird)</strong> G. A. Bird, &#8220;Molecular Gas Dynamics and the Direct Simulation
-of Gas Flows&#8221; (1994).</p>
-</div>
-</div>
+continued past the restart time.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
 
+<P><B>Restrictions:</B>
+</P>
+<P>This style is part of the MC package.  It is only enabled if LAMMPS
+was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "fix_nve_noforce.html">fix nve/noforce</A>,
+<A HREF = "neigh_modify.html">neigh_modify</A>, <A HREF = "neighbor.html">neighbor</A>,
+<A HREF = "comm_modify.html">comm_modify</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
-           </div>
-          </div>
-          <footer>
-  
+<A NAME = "Bird"></A>
 
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
-</footer>
-
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
-      <script type="text/javascript" src="_static/doctools.js"></script>
-      <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/jquery-1.11.0.min.js"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
-
-  
-
-  
-  
-    <script type="text/javascript" src="_static/js/theme.js"></script>
-  
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-  <script type="text/javascript">
-      jQuery(function () {
-          SphinxRtdTheme.StickyNav.enable();
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-</html>
\ No newline at end of file
+<P><B>(Bird)</B> G. A. Bird, "Molecular Gas Dynamics and the Direct Simulation
+of Gas Flows" (1994).
+</P>
+</HTML>
diff --git a/doc/pair_eam.html b/doc/pair_eam.html
index 8d559c5f3b..3bb2cb901f 100644
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+++ b/doc/pair_eam.html
@@ -1,621 +1,480 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="pair-style-eam-command">
-<span id="index-0"></span><h1>pair_style eam command<a class="headerlink" href="#pair-style-eam-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-eam-cuda-command">
-<h1>pair_style eam/cuda command<a class="headerlink" href="#pair-style-eam-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-eam-gpu-command">
-<h1>pair_style eam/gpu command<a class="headerlink" href="#pair-style-eam-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-eam-kk-command">
-<h1>pair_style eam/kk command<a class="headerlink" href="#pair-style-eam-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-eam-omp-command">
-<h1>pair_style eam/omp command<a class="headerlink" href="#pair-style-eam-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-eam-opt-command">
-<h1>pair_style eam/opt command<a class="headerlink" href="#pair-style-eam-opt-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-eam-alloy-command">
-<h1>pair_style eam/alloy command<a class="headerlink" href="#pair-style-eam-alloy-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-eam-alloy-cuda-command">
-<h1>pair_style eam/alloy/cuda command<a class="headerlink" href="#pair-style-eam-alloy-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-eam-alloy-gpu-command">
-<h1>pair_style eam/alloy/gpu command<a class="headerlink" href="#pair-style-eam-alloy-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-eam-alloy-kk-command">
-<h1>pair_style eam/alloy/kk command<a class="headerlink" href="#pair-style-eam-alloy-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-eam-alloy-omp-command">
-<h1>pair_style eam/alloy/omp command<a class="headerlink" href="#pair-style-eam-alloy-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-eam-alloy-opt-command">
-<h1>pair_style eam/alloy/opt command<a class="headerlink" href="#pair-style-eam-alloy-opt-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-eam-cd-command">
-<h1>pair_style eam/cd command<a class="headerlink" href="#pair-style-eam-cd-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-eam-cd-omp-command">
-<h1>pair_style eam/cd/omp command<a class="headerlink" href="#pair-style-eam-cd-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-eam-fs-command">
-<h1>pair_style eam/fs command<a class="headerlink" href="#pair-style-eam-fs-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-eam-fs-cuda-command">
-<h1>pair_style eam/fs/cuda command<a class="headerlink" href="#pair-style-eam-fs-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-eam-fs-gpu-command">
-<h1>pair_style eam/fs/gpu command<a class="headerlink" href="#pair-style-eam-fs-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-eam-fs-kk-command">
-<h1>pair_style eam/fs/kk command<a class="headerlink" href="#pair-style-eam-fs-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-eam-fs-omp-command">
-<h1>pair_style eam/fs/omp command<a class="headerlink" href="#pair-style-eam-fs-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-eam-fs-opt-command">
-<h1>pair_style eam/fs/opt command<a class="headerlink" href="#pair-style-eam-fs-opt-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style style
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>eam</em> or <em>eam/alloy</em> or <em>eam/cd</em> or <em>eam/fs</em></li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style eam
+
+
+<HR>
+
+<H3>pair_style eam command 
+</H3>
+<H3>pair_style eam/cuda command 
+</H3>
+<H3>pair_style eam/gpu command 
+</H3>
+<H3>pair_style eam/kk command 
+</H3>
+<H3>pair_style eam/omp command 
+</H3>
+<H3>pair_style eam/opt command 
+</H3>
+<H3>pair_style eam/alloy command 
+</H3>
+<H3>pair_style eam/alloy/cuda command 
+</H3>
+<H3>pair_style eam/alloy/gpu command 
+</H3>
+<H3>pair_style eam/alloy/kk command 
+</H3>
+<H3>pair_style eam/alloy/omp command 
+</H3>
+<H3>pair_style eam/alloy/opt command 
+</H3>
+<H3>pair_style eam/cd command 
+</H3>
+<H3>pair_style eam/cd/omp command 
+</H3>
+<H3>pair_style eam/fs command 
+</H3>
+<H3>pair_style eam/fs/cuda command 
+</H3>
+<H3>pair_style eam/fs/gpu command 
+</H3>
+<H3>pair_style eam/fs/kk command 
+</H3>
+<H3>pair_style eam/fs/omp command 
+</H3>
+<H3>pair_style eam/fs/opt command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style style 
+</PRE>
+<UL><LI>style = <I>eam</I> or <I>eam/alloy</I> or <I>eam/cd</I> or <I>eam/fs</I> 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style eam
 pair_coeff * * cuu3
-pair_coeff 1*3 1*3 niu3.eam
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style eam/alloy
-pair_coeff * * ../potentials/NiAlH_jea.eam.alloy Ni Al Ni Ni
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style eam/cd
-pair_coeff * * ../potentials/FeCr.cdeam Fe Cr
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style eam/fs
-pair_coeff * * NiAlH_jea.eam.fs Ni Al Ni Ni
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>eam</em> computes pairwise interactions for metals and metal alloys
-using embedded-atom method (EAM) potentials <a class="reference internal" href="pair_polymorphic.html#daw"><span>(Daw)</span></a>.  The total
-energy Ei of an atom I is given by</p>
-<img alt="_images/pair_eam.jpg" class="align-center" src="_images/pair_eam.jpg" />
-<p>where F is the embedding energy which is a function of the atomic
+pair_coeff 1*3 1*3 niu3.eam 
+</PRE>
+<PRE>pair_style eam/alloy
+pair_coeff * * ../potentials/NiAlH_jea.eam.alloy Ni Al Ni Ni 
+</PRE>
+<PRE>pair_style eam/cd
+pair_coeff * * ../potentials/FeCr.cdeam Fe Cr 
+</PRE>
+<PRE>pair_style eam/fs
+pair_coeff * * NiAlH_jea.eam.fs Ni Al Ni Ni 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>eam</I> computes pairwise interactions for metals and metal alloys
+using embedded-atom method (EAM) potentials <A HREF = "#Daw">(Daw)</A>.  The total
+energy Ei of an atom I is given by
+</P>
+<CENTER><IMG SRC = "Eqs/pair_eam.jpg">
+</CENTER>
+<P>where F is the embedding energy which is a function of the atomic
 electron density rho, phi is a pair potential interaction, and alpha
 and beta are the element types of atoms I and J.  The multi-body
 nature of the EAM potential is a result of the embedding energy term.
 Both summations in the formula are over all neighbors J of atom I
-within the cutoff distance.</p>
-<p>The cutoff distance and the tabulated values of the functionals F,
+within the cutoff distance.
+</P>
+<P>The cutoff distance and the tabulated values of the functionals F,
 rho, and phi are listed in one or more files which are specified by
-the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command.  These are ASCII text files
+the <A HREF = "pair_coeff.html">pair_coeff</A> command.  These are ASCII text files
 in a DYNAMO-style format which is described below.  DYNAMO was the
 original serial EAM MD code, written by the EAM originators.  Several
 DYNAMO potential files for different metals are included in the
-&#8220;potentials&#8221; directory of the LAMMPS distribution.  All of these files
-are parameterized in terms of LAMMPS <a class="reference internal" href="units.html"><em>metal units</em></a>.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The <em>eam</em> style reads single-element EAM potentials in
-the DYNAMO <em>funcfl</em> format.  Either single element or alloy systems
-can be modeled using multiple <em>funcfl</em> files and style <em>eam</em>.  For the
+"potentials" directory of the LAMMPS distribution.  All of these files
+are parameterized in terms of LAMMPS <A HREF = "units.html">metal units</A>.
+</P>
+<P>IMPORTANT NOTE: The <I>eam</I> style reads single-element EAM potentials in
+the DYNAMO <I>funcfl</I> format.  Either single element or alloy systems
+can be modeled using multiple <I>funcfl</I> files and style <I>eam</I>.  For the
 alloy case LAMMPS mixes the single-element potentials to produce alloy
 potentials, the same way that DYNAMO does.  Alternatively, a single
-DYNAMO <em>setfl</em> file or Finnis/Sinclair EAM file can be used by LAMMPS
-to model alloy systems by invoking the <em>eam/alloy</em> or <em>eam/cd</em> or
-<em>eam/fs</em> styles as described below.  These files require no mixing
-since they specify alloy interactions explicitly.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Note that unlike for other potentials, cutoffs for EAM
+DYNAMO <I>setfl</I> file or Finnis/Sinclair EAM file can be used by LAMMPS
+to model alloy systems by invoking the <I>eam/alloy</I> or <I>eam/cd</I> or
+<I>eam/fs</I> styles as described below.  These files require no mixing
+since they specify alloy interactions explicitly.
+</P>
+<P>IMPORTANT NOTE: Note that unlike for other potentials, cutoffs for EAM
 potentials are not set in the pair_style or pair_coeff command; they
 are specified in the EAM potential files themselves.  Likewise, the
 EAM potential files list atomic masses; thus you do not need to use
-the <a class="reference internal" href="mass.html"><em>mass</em></a> command to specify them.</p>
-</div>
-<p>There are several WWW sites that distribute and document EAM
-potentials stored in DYNAMO or other formats:</p>
-<div class="highlight-python"><div class="highlight"><pre>http://www.ctcms.nist.gov/potentials
+the <A HREF = "mass.html">mass</A> command to specify them.
+</P>
+<P>There are several WWW sites that distribute and document EAM
+potentials stored in DYNAMO or other formats:
+</P>
+<PRE>http://www.ctcms.nist.gov/potentials
 http://cst-www.nrl.navy.mil/ccm6/ap
-http://enpub.fulton.asu.edu/cms/potentials/main/main.htm
-</pre></div>
-</div>
-<p>These potentials should be usable with LAMMPS, though the alternate
+http://enpub.fulton.asu.edu/cms/potentials/main/main.htm 
+</PRE>
+<P>These potentials should be usable with LAMMPS, though the alternate
 formats would need to be converted to the DYNAMO format used by LAMMPS
 and described on this page.  The NIST site is maintained by Chandler
 Becker (cbecker at nist.gov) who is good resource for info on
-interatomic potentials and file formats.</p>
-<hr class="docutils" />
-<p>For style <em>eam</em>, potential values are read from a file that is in the
-DYNAMO single-element <em>funcfl</em> format.  If the DYNAMO file was created
-by a Fortran program, it cannot have &#8220;D&#8221; values in it for exponents.
-C only recognizes &#8220;e&#8221; or &#8220;E&#8221; for scientific notation.</p>
-<p>Note that unlike for other potentials, cutoffs for EAM potentials are
+interatomic potentials and file formats.
+</P>
+<HR>
+
+<P>For style <I>eam</I>, potential values are read from a file that is in the
+DYNAMO single-element <I>funcfl</I> format.  If the DYNAMO file was created
+by a Fortran program, it cannot have "D" values in it for exponents.
+C only recognizes "e" or "E" for scientific notation.
+</P>
+<P>Note that unlike for other potentials, cutoffs for EAM potentials are
 not set in the pair_style or pair_coeff command; they are specified in
-the EAM potential files themselves.</p>
-<p>For style <em>eam</em> a potential file must be assigned to each I,I pair of
+the EAM potential files themselves.
+</P>
+<P>For style <I>eam</I> a potential file must be assigned to each I,I pair of
 atom types by using one or more pair_coeff commands, each with a
-single argument:</p>
-<ul class="simple">
-<li>filename</li>
-</ul>
-<p>Thus the following command</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff *2 1*2 cuu3.eam
-</pre></div>
-</div>
-<p>will read the cuu3 potential file and use the tabulated Cu values for
+single argument:
+</P>
+<UL><LI>filename 
+</UL>
+<P>Thus the following command
+</P>
+<PRE>pair_coeff *2 1*2 cuu3.eam 
+</PRE>
+<P>will read the cuu3 potential file and use the tabulated Cu values for
 F, phi, rho that it contains for type pairs 1,1 and 2,2 (type pairs
-1,2 and 2,1 are ignored).  See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc
+1,2 and 2,1 are ignored).  See the <A HREF = "pair_coeff.html">pair_coeff</A> doc
 page for alternate ways to specify the path for the potential file.
 In effect, this makes atom types 1 and 2 in LAMMPS be Cu atoms.
 Different single-element files can be assigned to different atom types
 to model an alloy system.  The mixing to create alloy potentials for
 type pairs with I != J is done automatically the same way that the
 serial DYNAMO code originally did it; you do not need to specify
-coefficients for these type pairs.</p>
-<p><em>Funcfl</em> files in the <em>potentials</em> directory of the LAMMPS
-distribution have an &#8221;.eam&#8221; suffix.  A DYNAMO single-element <em>funcfl</em>
-file is formatted as follows:</p>
-<ul class="simple">
-<li>line 1: comment (ignored)</li>
-<li>line 2: atomic number, mass, lattice constant, lattice type (e.g. FCC)</li>
-<li>line 3: Nrho, drho, Nr, dr, cutoff</li>
-</ul>
-<p>On line 2, all values but the mass are ignored by LAMMPS.  The mass is
-in mass <a class="reference internal" href="units.html"><em>units</em></a>, e.g. mass number or grams/mole for metal
+coefficients for these type pairs.
+</P>
+<P><I>Funcfl</I> files in the <I>potentials</I> directory of the LAMMPS
+distribution have an ".eam" suffix.  A DYNAMO single-element <I>funcfl</I>
+file is formatted as follows:
+</P>
+<UL><LI>line 1: comment (ignored)
+<LI>line 2: atomic number, mass, lattice constant, lattice type (e.g. FCC)
+<LI>line 3: Nrho, drho, Nr, dr, cutoff 
+</UL>
+<P>On line 2, all values but the mass are ignored by LAMMPS.  The mass is
+in mass <A HREF = "units.html">units</A>, e.g. mass number or grams/mole for metal
 units.  The cubic lattice constant is in Angstroms.  On line 3, Nrho
 and Nr are the number of tabulated values in the subsequent arrays,
 drho and dr are the spacing in density and distance space for the
 values in those arrays, and the specified cutoff becomes the pairwise
 cutoff used by LAMMPS for the potential.  The units of dr are
-Angstroms; I&#8217;m not sure of the units for drho - some measure of
-electron density.</p>
-<p>Following the three header lines are three arrays of tabulated values:</p>
-<ul class="simple">
-<li>embedding function F(rho) (Nrho values)</li>
-<li>effective charge function Z(r) (Nr values)</li>
-<li>density function rho(r) (Nr values)</li>
-</ul>
-<p>The values for each array can be listed as multiple values per line,
+Angstroms; I'm not sure of the units for drho - some measure of
+electron density.
+</P>
+<P>Following the three header lines are three arrays of tabulated values:
+</P>
+<UL><LI>embedding function F(rho) (Nrho values)
+<LI>effective charge function Z(r) (Nr values)
+<LI>density function rho(r) (Nr values) 
+</UL>
+<P>The values for each array can be listed as multiple values per line,
 so long as each array starts on a new line.  For example, the
-individual Z(r) values are for r = 0,dr,2*dr, ... (Nr-1)*dr.</p>
-<p>The units for the embedding function F are eV.  The units for the
+individual Z(r) values are for r = 0,dr,2*dr, ... (Nr-1)*dr.
+</P>
+<P>The units for the embedding function F are eV.  The units for the
 density function rho are the same as for drho (see above, electron
-density).  The units for the effective charge Z are &#8220;atomic charge&#8221; or
+density).  The units for the effective charge Z are "atomic charge" or
 sqrt(Hartree * Bohr-radii).  For two interacting atoms i,j this is used
 by LAMMPS to compute the pair potential term in the EAM energy
-expression as r*phi, in units of eV-Angstroms, via the formula</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">r</span><span class="o">*</span><span class="n">phi</span> <span class="o">=</span> <span class="mf">27.2</span> <span class="o">*</span> <span class="mf">0.529</span> <span class="o">*</span> <span class="n">Zi</span> <span class="o">*</span> <span class="n">Zj</span>
-</pre></div>
-</div>
-<p>where 1 Hartree = 27.2 eV and 1 Bohr = 0.529 Angstroms.</p>
-<hr class="docutils" />
-<p>Style <em>eam/alloy</em> computes pairwise interactions using the same
-formula as style <em>eam</em>.  However the associated
-<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command reads a DYNAMO <em>setfl</em> file
-instead of a <em>funcfl</em> file.  <em>Setfl</em> files can be used to model a
+expression as r*phi, in units of eV-Angstroms, via the formula
+</P>
+<PRE>r*phi = 27.2 * 0.529 * Zi * Zj 
+</PRE>
+<P>where 1 Hartree = 27.2 eV and 1 Bohr = 0.529 Angstroms.
+</P>
+<HR>
+
+<P>Style <I>eam/alloy</I> computes pairwise interactions using the same
+formula as style <I>eam</I>.  However the associated
+<A HREF = "pair_coeff.html">pair_coeff</A> command reads a DYNAMO <I>setfl</I> file
+instead of a <I>funcfl</I> file.  <I>Setfl</I> files can be used to model a
 single-element or alloy system.  In the alloy case, as explained
-above, <em>setfl</em> files contain explicit tabulated values for alloy
-interactions.  Thus they allow more generality than <em>funcfl</em> files for
-modeling alloys.</p>
-<p>For style <em>eam/alloy</em>, potential values are read from a file that is
-in the DYNAMO multi-element <em>setfl</em> format, except that element names
+above, <I>setfl</I> files contain explicit tabulated values for alloy
+interactions.  Thus they allow more generality than <I>funcfl</I> files for
+modeling alloys.
+</P>
+<P>For style <I>eam/alloy</I>, potential values are read from a file that is
+in the DYNAMO multi-element <I>setfl</I> format, except that element names
 (Ni, Cu, etc) are added to one of the lines in the file.  If the
-DYNAMO file was created by a Fortran program, it cannot have &#8220;D&#8221;
-values in it for exponents.  C only recognizes &#8220;e&#8221; or &#8220;E&#8221; for
-scientific notation.</p>
-<p>Only a single pair_coeff command is used with the <em>eam/alloy</em> style
-which specifies a DYNAMO <em>setfl</em> file, which contains information for
+DYNAMO file was created by a Fortran program, it cannot have "D"
+values in it for exponents.  C only recognizes "e" or "E" for
+scientific notation.
+</P>
+<P>Only a single pair_coeff command is used with the <I>eam/alloy</I> style
+which specifies a DYNAMO <I>setfl</I> file, which contains information for
 M elements.  These are mapped to LAMMPS atom types by specifying N
 additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:</p>
-<ul class="simple">
-<li>filename</li>
-<li>N element names = mapping of <em>setfl</em> elements to atom types</li>
-</ul>
-<p>As an example, the potentials/NiAlH_jea.eam.alloy file is a <em>setfl</em>
+where N is the number of LAMMPS atom types:
+</P>
+<UL><LI>filename
+<LI>N element names = mapping of <I>setfl</I> elements to atom types 
+</UL>
+<P>As an example, the potentials/NiAlH_jea.eam.alloy file is a <I>setfl</I>
 file which has tabulated EAM values for 3 elements and their alloy
-interactions: Ni, Al, and H.  See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc
+interactions: Ni, Al, and H.  See the <A HREF = "pair_coeff.html">pair_coeff</A> doc
 page for alternate ways to specify the path for the potential file.
 If your LAMMPS simulation has 4 atoms types and you want the 1st 3 to
 be Ni, and the 4th to be Al, you would use the following pair_coeff
-command:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * NiAlH_jea.eam.alloy Ni Ni Ni Al
-</pre></div>
-</div>
-<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+command:
+</P>
+<PRE>pair_coeff * * NiAlH_jea.eam.alloy Ni Ni Ni Al 
+</PRE>
+<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The first three Ni arguments map LAMMPS atom types 1,2,3 to the Ni
-element in the <em>setfl</em> file.  The final Al argument maps LAMMPS atom
-type 4 to the Al element in the <em>setfl</em> file.  Note that there is no
+element in the <I>setfl</I> file.  The final Al argument maps LAMMPS atom
+type 4 to the Al element in the <I>setfl</I> file.  Note that there is no
 requirement that your simulation use all the elements specified by the
-<em>setfl</em> file.</p>
-<p>If a mapping value is specified as NULL, the mapping is not performed.
-This can be used when an <em>eam/alloy</em> potential is used as part of the
-<em>hybrid</em> pair style.  The NULL values are placeholders for atom types
-that will be used with other potentials.</p>
-<p><em>Setfl</em> files in the <em>potentials</em> directory of the LAMMPS distribution
-have an &#8221;.eam.alloy&#8221; suffix.  A DYNAMO multi-element <em>setfl</em> file is
-formatted as follows:</p>
-<ul class="simple">
-<li>lines 1,2,3 = comments (ignored)</li>
-<li>line 4: Nelements Element1 Element2 ... ElementN</li>
-<li>line 5: Nrho, drho, Nr, dr, cutoff</li>
-</ul>
-<p>In a DYNAMO <em>setfl</em> file, line 4 only lists Nelements = the # of
-elements in the <em>setfl</em> file.  For LAMMPS, the element name (Ni, Cu,
+<I>setfl</I> file.
+</P>
+<P>If a mapping value is specified as NULL, the mapping is not performed.
+This can be used when an <I>eam/alloy</I> potential is used as part of the
+<I>hybrid</I> pair style.  The NULL values are placeholders for atom types
+that will be used with other potentials.
+</P>
+<P><I>Setfl</I> files in the <I>potentials</I> directory of the LAMMPS distribution
+have an ".eam.alloy" suffix.  A DYNAMO multi-element <I>setfl</I> file is
+formatted as follows:
+</P>
+<UL><LI>lines 1,2,3 = comments (ignored)
+<LI>line 4: Nelements Element1 Element2 ... ElementN
+<LI>line 5: Nrho, drho, Nr, dr, cutoff 
+</UL>
+<P>In a DYNAMO <I>setfl</I> file, line 4 only lists Nelements = the # of
+elements in the <I>setfl</I> file.  For LAMMPS, the element name (Ni, Cu,
 etc) of each element must be added to the line, in the order the
-elements appear in the file.</p>
-<p>The meaning and units of the values in line 5 is the same as for the
-<em>funcfl</em> file described above.  Note that the cutoff (in Angstroms) is
+elements appear in the file.
+</P>
+<P>The meaning and units of the values in line 5 is the same as for the
+<I>funcfl</I> file described above.  Note that the cutoff (in Angstroms) is
 a global value, valid for all pairwise interactions for all element
-pairings.</p>
-<p>Following the 5 header lines are Nelements sections, one for each
-element, each with the following format:</p>
-<ul class="simple">
-<li>line 1 = atomic number, mass, lattice constant, lattice type (e.g. FCC)</li>
-<li>embedding function F(rho) (Nrho values)</li>
-<li>density function rho(r) (Nr values)</li>
-</ul>
-<p>As with the <em>funcfl</em> files, only the mass (in mass <a class="reference internal" href="units.html"><em>units</em></a>,
+pairings.
+</P>
+<P>Following the 5 header lines are Nelements sections, one for each
+element, each with the following format:
+</P>
+<UL><LI>line 1 = atomic number, mass, lattice constant, lattice type (e.g. FCC)
+<LI>embedding function F(rho) (Nrho values)
+<LI>density function rho(r) (Nr values) 
+</UL>
+<P>As with the <I>funcfl</I> files, only the mass (in mass <A HREF = "units.html">units</A>,
 e.g. mass number or grams/mole for metal units) is used by LAMMPS from
 the 1st line.  The cubic lattice constant is in Angstroms.  The F and
 rho arrays are unique to a single element and have the same format and
-units as in a <em>funcfl</em> file.</p>
-<p>Following the Nelements sections, Nr values for each pair potential
+units as in a <I>funcfl</I> file.
+</P>
+<P>Following the Nelements sections, Nr values for each pair potential
 phi(r) array are listed for all i,j element pairs in the same format
 as other arrays.  Since these interactions are symmetric (i,j = j,i)
-only phi arrays with i &gt;= j are listed, in the following order: i,j =
+only phi arrays with i >= j are listed, in the following order: i,j =
 (1,1), (2,1), (2,2), (3,1), (3,2), (3,3), (4,1), ..., (Nelements,
-Nelements).  Unlike the effective charge array Z(r) in <em>funcfl</em> files,
-the tabulated values for each phi function are listed in <em>setfl</em> files
+Nelements).  Unlike the effective charge array Z(r) in <I>funcfl</I> files,
+the tabulated values for each phi function are listed in <I>setfl</I> files
 directly as r*phi (in units of eV-Angstroms), since they are for atom
-pairs.</p>
-<hr class="docutils" />
-<p>Style <em>eam/cd</em> is similar to the <em>eam/alloy</em> style, except that it
+pairs.
+</P>
+<HR>
+
+<P>Style <I>eam/cd</I> is similar to the <I>eam/alloy</I> style, except that it
 computes alloy pairwise interactions using the concentration-dependent
 embedded-atom method (CD-EAM).  This model can reproduce the enthalpy
 of mixing of alloys over the full composition range, as described in
-<a class="reference internal" href="#stukowski"><span>(Stukowski)</span></a>.</p>
-<p>The pair_coeff command is specified the same as for the <em>eam/alloy</em>
-style.  However the DYNAMO <em>setfl</em> file must has two
-lines added to it, at the end of the file:</p>
-<ul class="simple">
-<li>line 1: Comment line (ignored)</li>
-<li>line 2: N Coefficient0 Coefficient1 ... CoeffincientN</li>
-</ul>
-<p>The last line begins with the degree <em>N</em> of the polynomial function
-<em>h(x)</em> that modifies the cross interaction between A and B elements.
-Then <em>N+1</em> coefficients for the terms of the polynomial are then
-listed.</p>
-<p>Modified EAM <em>setfl</em> files used with the <em>eam/cd</em> style must contain
-exactly two elements, i.e. in the current implementation the <em>eam/cd</em>
+<A HREF = "#Stukowski">(Stukowski)</A>.
+</P>
+<P>The pair_coeff command is specified the same as for the <I>eam/alloy</I>
+style.  However the DYNAMO <I>setfl</I> file must has two
+lines added to it, at the end of the file:
+</P>
+<UL><LI>line 1: Comment line (ignored)
+<LI>line 2: N Coefficient0 Coefficient1 ... CoeffincientN 
+</UL>
+<P>The last line begins with the degree <I>N</I> of the polynomial function
+<I>h(x)</I> that modifies the cross interaction between A and B elements.
+Then <I>N+1</I> coefficients for the terms of the polynomial are then
+listed.
+</P>
+<P>Modified EAM <I>setfl</I> files used with the <I>eam/cd</I> style must contain
+exactly two elements, i.e. in the current implementation the <I>eam/cd</I>
 style only supports binary alloys.  The first and second elements in
-the input EAM file are always taken as the <em>A</em> and <em>B</em> species.</p>
-<p><em>CD-EAM</em> files in the <em>potentials</em> directory of the LAMMPS
-distribution have a &#8221;.cdeam&#8221; suffix.</p>
-<hr class="docutils" />
-<p>Style <em>eam/fs</em> computes pairwise interactions for metals and metal
+the input EAM file are always taken as the <I>A</I> and <I>B</I> species.
+</P>
+<P><I>CD-EAM</I> files in the <I>potentials</I> directory of the LAMMPS
+distribution have a ".cdeam" suffix.
+</P>
+<HR>
+
+<P>Style <I>eam/fs</I> computes pairwise interactions for metals and metal
 alloys using a generalized form of EAM potentials due to Finnis and
-Sinclair <a class="reference internal" href="#finnis"><span>(Finnis)</span></a>.  The total energy Ei of an atom I is
-given by</p>
-<img alt="_images/pair_eam_fs.jpg" class="align-center" src="_images/pair_eam_fs.jpg" />
-<p>This has the same form as the EAM formula above, except that rho is
+Sinclair <A HREF = "#Finnis">(Finnis)</A>.  The total energy Ei of an atom I is
+given by
+</P>
+<CENTER><IMG SRC = "Eqs/pair_eam_fs.jpg">
+</CENTER>
+<P>This has the same form as the EAM formula above, except that rho is
 now a functional specific to the atomic types of both atoms I and J,
 so that different elements can contribute differently to the total
 electron density at an atomic site depending on the identity of the
-element at that atomic site.</p>
-<p>The associated <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command for style <em>eam/fs</em>
-reads a DYNAMO <em>setfl</em> file that has been extended to include
+element at that atomic site.
+</P>
+<P>The associated <A HREF = "pair_coeff.html">pair_coeff</A> command for style <I>eam/fs</I>
+reads a DYNAMO <I>setfl</I> file that has been extended to include
 additional rho_alpha_beta arrays of tabulated values.  A discussion of
 how FS EAM differs from conventional EAM alloy potentials is given in
-<a class="reference internal" href="#ackland1"><span>(Ackland1)</span></a>.  An example of such a potential is the same
-author&#8217;s Fe-P FS potential <a class="reference internal" href="#ackland2"><span>(Ackland2)</span></a>.  Note that while FS
+<A HREF = "#Ackland1">(Ackland1)</A>.  An example of such a potential is the same
+author's Fe-P FS potential <A HREF = "#Ackland2">(Ackland2)</A>.  Note that while FS
 potentials always specify the embedding energy with a square root
 dependence on the total density, the implementation in LAMMPS does not
 require that; the user can tabulate any functional form desired in the
-FS potential files.</p>
-<p>For style <em>eam/fs</em>, the form of the pair_coeff command is exactly the
-same as for style <em>eam/alloy</em>, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * NiAlH_jea.eam.fs Ni Ni Ni Al
-</pre></div>
-</div>
-<p>where there are N additional arguments after the filename, where N is
-the number of LAMMPS atom types.  See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>
+FS potential files.
+</P>
+<P>For style <I>eam/fs</I>, the form of the pair_coeff command is exactly the
+same as for style <I>eam/alloy</I>, e.g.
+</P>
+<PRE>pair_coeff * * NiAlH_jea.eam.fs Ni Ni Ni Al 
+</PRE>
+<P>where there are N additional arguments after the filename, where N is
+the number of LAMMPS atom types.  See the <A HREF = "pair_coeff.html">pair_coeff</A>
 doc page for alternate ways to specify the path for the potential
 file.  The N values determine the mapping of LAMMPS atom types to EAM
-elements in the file, as described above for style <em>eam/alloy</em>.  As
-with <em>eam/alloy</em>, if a mapping value is NULL, the mapping is not
-performed.  This can be used when an <em>eam/fs</em> potential is used as
-part of the <em>hybrid</em> pair style.  The NULL values are used as
-placeholders for atom types that will be used with other potentials.</p>
-<p>FS EAM files include more information than the DYNAMO <em>setfl</em> format
-files read by <em>eam/alloy</em>, in that i,j density functionals for all
+elements in the file, as described above for style <I>eam/alloy</I>.  As
+with <I>eam/alloy</I>, if a mapping value is NULL, the mapping is not
+performed.  This can be used when an <I>eam/fs</I> potential is used as
+part of the <I>hybrid</I> pair style.  The NULL values are used as
+placeholders for atom types that will be used with other potentials.
+</P>
+<P>FS EAM files include more information than the DYNAMO <I>setfl</I> format
+files read by <I>eam/alloy</I>, in that i,j density functionals for all
 pairs of elements are included as needed by the Finnis/Sinclair
-formulation of the EAM.</p>
-<p>FS EAM files in the <em>potentials</em> directory of the LAMMPS distribution
-have an &#8221;.eam.fs&#8221; suffix.  They are formatted as follows:</p>
-<ul class="simple">
-<li>lines 1,2,3 = comments (ignored)</li>
-<li>line 4: Nelements Element1 Element2 ... ElementN</li>
-<li>line 5: Nrho, drho, Nr, dr, cutoff</li>
-</ul>
-<p>The 5-line header section is identical to an EAM <em>setfl</em> file.</p>
-<p>Following the header are Nelements sections, one for each element I,
-each with the following format:</p>
-<ul class="simple">
-<li>line 1 = atomic number, mass, lattice constant, lattice type (e.g. FCC)</li>
-<li>embedding function F(rho) (Nrho values)</li>
-<li>density function rho(r) for element I at element 1 (Nr values)</li>
-<li>density function rho(r) for element I at element 2</li>
-<li>...</li>
-<li>density function rho(r) for element I at element Nelement</li>
-</ul>
-<p>The units of these quantities in line 1 are the same as for <em>setfl</em>
+formulation of the EAM.
+</P>
+<P>FS EAM files in the <I>potentials</I> directory of the LAMMPS distribution
+have an ".eam.fs" suffix.  They are formatted as follows:
+</P>
+<UL><LI>lines 1,2,3 = comments (ignored)
+<LI>line 4: Nelements Element1 Element2 ... ElementN
+<LI>line 5: Nrho, drho, Nr, dr, cutoff 
+</UL>
+<P>The 5-line header section is identical to an EAM <I>setfl</I> file.
+</P>
+<P>Following the header are Nelements sections, one for each element I,
+each with the following format:
+</P>
+<UL><LI>line 1 = atomic number, mass, lattice constant, lattice type (e.g. FCC)
+<LI>embedding function F(rho) (Nrho values)
+<LI>density function rho(r) for element I at element 1 (Nr values)
+<LI>density function rho(r) for element I at element 2
+<LI>...
+<LI>density function rho(r) for element I at element Nelement 
+</UL>
+<P>The units of these quantities in line 1 are the same as for <I>setfl</I>
 files.  Note that the rho(r) arrays in Finnis/Sinclair can be
 asymmetric (i,j != j,i) so there are Nelements^2 of them listed in the
-file.</p>
-<p>Following the Nelements sections, Nr values for each pair potential
+file.
+</P>
+<P>Following the Nelements sections, Nr values for each pair potential
 phi(r) array are listed in the same manner (r*phi, units of
-eV-Angstroms) as in EAM <em>setfl</em> files.  Note that in Finnis/Sinclair,
-the phi(r) arrays are still symmetric, so only phi arrays for i &gt;= j
-are listed.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+eV-Angstroms) as in EAM <I>setfl</I> files.  Note that in Finnis/Sinclair,
+the phi(r) arrays are still symmetric, so only phi arrays for i >= j
+are listed.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accerlate</em></a> of the manual for more
-instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, where types I and J correspond to
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accerlate</A> of the manual for more
+instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, where types I and J correspond to
 two different element types, mixing is performed by LAMMPS as
 described above with the individual styles.  You never need to specify
-a pair_coeff command with I != J arguments for the eam styles.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift, table, and tail options.</p>
-<p>The eam pair styles do not write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in tabulated potential files.
+a pair_coeff command with I != J arguments for the eam styles.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift, table, and tail options.
+</P>
+<P>The eam pair styles do not write their information to <A HREF = "restart.html">binary restart
+files</A>, since it is stored in tabulated potential files.
 Thus, you need to re-specify the pair_style and pair_coeff commands in
-an input script that reads a restart file.</p>
-<p>The eam pair styles can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>All of these styles except the <em>eam/cd</em> style are part of the MANYBODY
+an input script that reads a restart file.
+</P>
+<P>The eam pair styles can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  They do not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>All of these styles except the <I>eam/cd</I> style are part of the MANYBODY
 package.  They are only enabled if LAMMPS was built with that package
-(which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>The <em>eam/cd</em> style is part of the USER-MISC package and also requires
+(which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>The <I>eam/cd</I> style is part of the USER-MISC package and also requires
 the MANYBODY package.  It is only enabled if LAMMPS was built with
-those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
-section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="ackland1"><strong>(Ackland1)</strong> Ackland, Condensed Matter (2005).</p>
-<p id="ackland2"><strong>(Ackland2)</strong> Ackland, Mendelev, Srolovitz, Han and Barashev, Journal
-of Physics: Condensed Matter, 16, S2629 (2004).</p>
-<p id="daw"><strong>(Daw)</strong> Daw, Baskes, Phys Rev Lett, 50, 1285 (1983).
-Daw, Baskes, Phys Rev B, 29, 6443 (1984).</p>
-<p id="finnis"><strong>(Finnis)</strong> Finnis, Sinclair, Philosophical Magazine A, 50, 45 (1984).</p>
-<p id="stukowski"><strong>(Stukowski)</strong> Stukowski, Sadigh, Erhart, Caro; Modeling Simulation
-Materials Science &amp; Engineering, 7, 075005 (2009).</p>
-</div>
-</div>
+those packages.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
+section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Ackland1"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Ackland1)</B> Ackland, Condensed Matter (2005).
+</P>
+<A NAME = "Ackland2"></A>
 
-  <hr/>
+<P><B>(Ackland2)</B> Ackland, Mendelev, Srolovitz, Han and Barashev, Journal 
+of Physics: Condensed Matter, 16, S2629 (2004).
+</P>
+<A NAME = "Daw"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+<P><B>(Daw)</B> Daw, Baskes, Phys Rev Lett, 50, 1285 (1983).  
+Daw, Baskes, Phys Rev B, 29, 6443 (1984).
+</P>
+<A NAME = "Finnis"></A>
 
-</footer>
+<P><B>(Finnis)</B> Finnis, Sinclair, Philosophical Magazine A, 50, 45 (1984).
+</P>
+<A NAME = "Stukowski"></A>
 
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
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-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
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\ No newline at end of file
+<P><B>(Stukowski)</B> Stukowski, Sadigh, Erhart, Caro; Modeling Simulation
+Materials Science & Engineering, 7, 075005 (2009).
+</P>
+</HTML>
diff --git a/doc/pair_edip.html b/doc/pair_edip.html
index ae7bca4008..fcf1b3ec4e 100644
--- a/doc/pair_edip.html
+++ b/doc/pair_edip.html
@@ -1,327 +1,174 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="pair-style-edip-command">
-<span id="index-0"></span><h1>pair_style edip command<a class="headerlink" href="#pair-style-edip-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style edip
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style edip/omp
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<p>pair_style edip
-pair_coeff * * Si.edip Si</p>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>edip</em> style computes a 3-body <a class="reference internal" href="#edip"><span>EDIP</span></a> potential which is
+
+
+<HR>
+
+<H3>pair_style edip command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style edip 
+</PRE>
+<PRE>pair_style edip/omp 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<P>pair_style edip
+pair_coeff * * Si.edip Si
+</P>
+<P><B>Description:</B>
+</P>
+<P>The <I>edip</I> style computes a 3-body <A HREF = "#EDIP">EDIP</A> potential which is
 popular for modeling silicon materials where it can have advantages
-over other models such as the <a class="reference internal" href="pair_sw.html"><em>Stillinger-Weber</em></a> or
-<a class="reference internal" href="pair_tersoff.html"><em>Tersoff</em></a> potentials.  In EDIP, the energy E of a
-system of atoms is</p>
-<img alt="_images/pair_edip.jpg" class="align-center" src="_images/pair_edip.jpg" />
-<p>where phi2 is a two-body term and phi3 is a three-body term.  The
+over other models such as the <A HREF = "pair_sw.html">Stillinger-Weber</A> or
+<A HREF = "pair_tersoff.html">Tersoff</A> potentials.  In EDIP, the energy E of a
+system of atoms is
+</P>
+<CENTER><IMG SRC = "Eqs/pair_edip.jpg">
+</CENTER>
+<P>where phi2 is a two-body term and phi3 is a three-body term.  The
 summations in the formula are over all neighbors J and K of atom I
 within a cutoff distance = a.
 Both terms depend on the local environment of atom I through its
 effective coordination number defined by Z, which is unity for a
-cutoff distance &lt; c and gently goes to 0 at distance = a.</p>
-<p>Only a single pair_coeff command is used with the <em>edip</em> style which
+cutoff distance < c and gently goes to 0 at distance = a.
+</P>
+<P>Only a single pair_coeff command is used with the <I>edip</I> style which
 specifies a EDIP potential file with parameters for all
 needed elements.  These are mapped to LAMMPS atom types by specifying
 N additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:</p>
-<ul class="simple">
-<li>filename</li>
-<li>N element names = mapping of EDIP elements to atom types</li>
-</ul>
-<p>See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways
-to specify the path for the potential file.</p>
-<p>As an example, imagine a file Si.edip has EDIP values for Si.</p>
-<p>EDIP files in the <em>potentials</em> directory of the LAMMPS
-distribution have a &#8221;.edip&#8221; suffix.  Lines that are not blank or
+where N is the number of LAMMPS atom types:
+</P>
+<UL><LI>filename
+<LI>N element names = mapping of EDIP elements to atom types 
+</UL>
+<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
+to specify the path for the potential file.
+</P>
+<P>As an example, imagine a file Si.edip has EDIP values for Si.
+</P>
+<P>EDIP files in the <I>potentials</I> directory of the LAMMPS
+distribution have a ".edip" suffix.  Lines that are not blank or
 comments (starting with #) define parameters for a triplet of
 elements.  The parameters in a single entry correspond to the two-body
-and three-body coefficients in the formula above:</p>
-<ul class="simple">
-<li>element 1 (the center atom in a 3-body interaction)</li>
-<li>element 2</li>
-<li>element 3</li>
-<li>A (energy units)</li>
-<li>B (distance units)</li>
-<li>cutoffA (distance units)</li>
-<li>cutoffC (distance units)</li>
-<li>alpha</li>
-<li>beta</li>
-<li>eta</li>
-<li>gamma (distance units)</li>
-<li>lambda (energy units)</li>
-<li>mu</li>
-<li>tho</li>
-<li>sigma (distance units)</li>
-<li>Q0</li>
-<li>u1</li>
-<li>u2</li>
-<li>u3</li>
-<li>u4</li>
-</ul>
-<p>The A, B, beta, sigma parameters are used only for two-body interactions.
-The eta, gamma, lambda, mu, Q0 and all u1 to u4 parameters are used only
+and three-body coefficients in the formula above:
+</P>
+<UL><LI>element 1 (the center atom in a 3-body interaction)
+<LI>element 2
+<LI>element 3
+<LI>A (energy units)
+<LI>B (distance units)
+<LI>cutoffA (distance units)
+<LI>cutoffC (distance units)
+<LI>alpha
+<LI>beta
+<LI>eta
+<LI>gamma (distance units)
+<LI>lambda (energy units)
+<LI>mu
+<LI>tho
+<LI>sigma (distance units)
+<LI>Q0
+<LI>u1
+<LI>u2
+<LI>u3
+<LI>u4 
+</UL>
+<P>The A, B, beta, sigma parameters are used only for two-body interactions.
+The eta, gamma, lambda, mu, Q0 and all u1 to u4 parameters are used only 
 for three-body interactions. The alpha and cutoffC parameters are used
-for the coordination environment function only.</p>
-<p>The EDIP potential file must contain entries for all the
+for the coordination environment function only.
+</P>
+<P>The EDIP potential file must contain entries for all the
 elements listed in the pair_coeff command.  It can also contain
 entries for additional elements not being used in a particular
-simulation; LAMMPS ignores those entries.</p>
-<p>For a single-element simulation, only a single entry is required
+simulation; LAMMPS ignores those entries.
+</P>
+<P>For a single-element simulation, only a single entry is required
 (e.g. SiSiSi).  For a two-element simulation, the file must contain 8
 entries (for SiSiSi, SiSiC, SiCSi, SiCC, CSiSi, CSiC, CCSi, CCC), that
 specify EDIP parameters for all permutations of the two elements
 interacting in three-body configurations.  Thus for 3 elements, 27
-entries would be required, etc.</p>
-<p>At the moment, only a single element parametrization is
-implemented. However, the author is not aware of other
-multi-element EDIP parametrizations. If you know any and
+entries would be required, etc.
+</P>
+<P>At the moment, only a single element parametrization is 
+implemented. However, the author is not aware of other 
+multi-element EDIP parametrizations. If you know any and 
 you are interest in that, please contact the author of
-the EDIP package.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+the EDIP package.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift, table, and tail options.</p>
-<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files.  Thus, you
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift, table, and tail options.
+</P>
+<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
+files</A>, since it is stored in potential files.  Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This angle style can only be used if LAMMPS was built with the
-USER-MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
-section for more info on packages.</p>
-<p>This pair style requires the <a class="reference internal" href="newton.html"><em>newton</em></a> setting to be &#8220;on&#8221;
-for pair interactions.</p>
-<p>The EDIP potential files provided with LAMMPS (see the potentials directory)
-are parameterized for metal <a class="reference internal" href="units.html"><em>units</em></a>.
+script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>This angle style can only be used if LAMMPS was built with the
+USER-MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
+section for more info on packages.
+</P>
+<P>This pair style requires the <A HREF = "newton.html">newton</A> setting to be "on"
+for pair interactions.
+</P>
+<P>The EDIP potential files provided with LAMMPS (see the potentials directory) 
+are parameterized for metal <A HREF = "units.html">units</A>.
 You can use the SW potential with any LAMMPS units, but you would need
 to create your own EDIP potential file with coefficients listed in the
-appropriate units if your simulation doesn&#8217;t use &#8220;metal&#8221; units.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="edip"><strong>(EDIP)</strong> J. F. Justo et al., Phys. Rev. B 58, 2539 (1998).</p>
-</div>
-</div>
+appropriate units if your simulation doesn't use "metal" units.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "EDIP"></A>
 
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+<P><B>(EDIP)</B> J. F. Justo et al., Phys. Rev. B 58, 2539 (1998).
+</P>
+</HTML>
diff --git a/doc/pair_eff.html b/doc/pair_eff.html
index c09198332c..1e3b5391c5 100644
--- a/doc/pair_eff.html
+++ b/doc/pair_eff.html
@@ -1,171 +1,54 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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-            
-  <div class="section" id="pair-style-eff-cut-command">
-<span id="index-0"></span><h1>pair_style eff/cut command<a class="headerlink" href="#pair-style-eff-cut-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style eff/cut cutoff keyword args ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>cutoff = global cutoff for Coulombic interactions</li>
-<li>zero or more keyword/value pairs may be appended</li>
-</ul>
-<pre class="literal-block">
-keyword = <em>limit/eradius</em> or <em>pressure/evirials</em> or <em>ecp</em>
-  <em>limit/eradius</em> args = none
-  <em>pressure/evirials</em> args = none
-  <em>ecp</em> args = type element type element ...
+
+
+<HR>
+
+<H3>pair_style eff/cut command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style eff/cut cutoff keyword args ... 
+</PRE>
+<UL><LI>cutoff = global cutoff for Coulombic interactions 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<PRE>keyword = <I>limit/eradius</I> or <I>pressure/evirials</I> or <I>ecp</I>
+  <I>limit/eradius</I> args = none
+  <I>pressure/evirials</I> args = none
+  <I>ecp</I> args = type element type element ...
     type = LAMMPS atom type (1 to Ntypes)
-    element = element symbol (e.g. H, Si)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style eff/cut 39.7
+    element = element symbol (e.g. H, Si) 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style eff/cut 39.7
 pair_style eff/cut 40.0 limit/eradius
 pair_style eff/cut 40.0 limit/eradius pressure/evirials
 pair_style eff/cut 40.0 ecp 1 Si 3 C
 pair_coeff * *
 pair_coeff 2 2 20.0
-pair_coeff 1 s 0.320852 2.283269 0.814857
-pair_coeff 3 p 22.721015 0.728733 1.103199 17.695345 6.693621
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This pair style contains a LAMMPS implementation of the electron Force
+pair_coeff 1 s 0.320852 2.283269 0.814857 
+pair_coeff 3 p 22.721015 0.728733 1.103199 17.695345 6.693621 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This pair style contains a LAMMPS implementation of the electron Force
 Field (eFF) potential currently under development at Caltech, as
-described in <a class="reference internal" href="#jaramillo-botero"><span>(Jaramillo-Botero)</span></a>.  The eFF for Z&lt;6
-was first introduced by <a class="reference internal" href="#su"><span>(Su)</span></a> in 2007. It has been extended to
+described in <A HREF = "#Jaramillo-Botero">(Jaramillo-Botero)</A>.  The eFF for Z<6
+was first introduced by <A HREF = "#Su">(Su)</A> in 2007. It has been extended to
 higher Zs by using effective core potentials (ECPs) that now cover up
-to 2nd and 3rd row p-block elements of the periodic table.</p>
-<p>eFF can be viewed as an approximation to QM wave packet dynamics and
+to 2nd and 3rd row p-block elements of the periodic table.
+</P>
+<P>eFF can be viewed as an approximation to QM wave packet dynamics and
 Fermionic molecular dynamics, combining the ability of electronic
 structure methods to describe atomic structure, bonding, and chemistry
 in materials, and of plasma methods to describe nonequilibrium
@@ -192,8 +75,9 @@ potential term between Gaussians, eFF includes the electron kinetic
 energy from the Gaussians.  These two terms are based on
 first-principles quantum mechanics.  On the other hand, nuclei are
 described as point charges, which interact with other nuclei and
-electrons through standard electrostatic potential forms.</p>
-<p>The full Hamiltonian (shown below), contains then a standard
+electrons through standard electrostatic potential forms.
+</P>
+<P>The full Hamiltonian (shown below), contains then a standard
 description for electrostatic interactions between a set of
 delocalized point and Gaussian charges which include, nuclei-nuclei
 (NN), electron-electron (ee), and nuclei-electron (Ne). Thus, eFF is a
@@ -206,124 +90,142 @@ materials over a wide range of temperatures and pressures where
 electronically excited and ionized states of matter can occur and
 coexist.  Furthermore, the interactions between particles -nuclei and
 electrons- reduce to the sum of a set of effective pairwise potentials
-in the eFF formulation.  The <em>eff/cut</em> style computes the pairwise
+in the eFF formulation.  The <I>eff/cut</I> style computes the pairwise
 Coulomb interactions between nuclei and electrons (E_NN,E_Ne,E_ee),
 and the quantum-derived Pauli (E_PR) and Kinetic energy interactions
 potentials between electrons (E_KE) for a total energy expression
-given as,</p>
-<img alt="_images/eff_energy_expression.jpg" class="align-center" src="_images/eff_energy_expression.jpg" />
-<p>The individual terms are defined as follows:</p>
-<img alt="_images/eff_KE.jpg" class="align-center" src="_images/eff_KE.jpg" />
-<img alt="_images/eff_NN.jpg" class="align-center" src="_images/eff_NN.jpg" />
-<img alt="_images/eff_Ne.jpg" class="align-center" src="_images/eff_Ne.jpg" />
-<img alt="_images/eff_ee.jpg" class="align-center" src="_images/eff_ee.jpg" />
-<img alt="_images/eff_Pauli.jpg" class="align-center" src="_images/eff_Pauli.jpg" />
-<p>where, s_i correspond to the electron sizes, the sigmas i&#8217;s to the
+given as,
+</P>
+<CENTER><IMG SRC = "Eqs/eff_energy_expression.jpg">
+</CENTER>
+<P>The individual terms are defined as follows:
+</P>
+<CENTER><IMG SRC = "Eqs/eff_KE.jpg">
+</CENTER>
+<CENTER><IMG SRC = "Eqs/eff_NN.jpg">
+</CENTER>
+<CENTER><IMG SRC = "Eqs/eff_Ne.jpg">
+</CENTER>
+<CENTER><IMG SRC = "Eqs/eff_ee.jpg">
+</CENTER>
+<CENTER><IMG SRC = "Eqs/eff_Pauli.jpg">
+</CENTER>
+<P>where, s_i correspond to the electron sizes, the sigmas i's to the
 fixed spins of the electrons, Z_i to the charges on the nuclei, R_ij
 to the distances between the nuclei or the nuclei and electrons, and
 r_ij to the distances between electrons.  For additional details see
-<a class="reference internal" href="#jaramillo-botero"><span>(Jaramillo-Botero)</span></a>.</p>
-<p>The overall electrostatics energy is given in Hartree units of energy
+<A HREF = "#Jaramillo-Botero">(Jaramillo-Botero)</A>.
+</P>
+<P>The overall electrostatics energy is given in Hartree units of energy
 by default and can be modified by an energy-conversion constant,
-according to the units chosen (see <a class="reference internal" href="units.html"><em>electron_units</em></a>).  The
+according to the units chosen (see <A HREF = "units.html">electron_units</A>).  The
 cutoff Rc, given in Bohrs (by default), truncates the interaction
 distance.  The recommended cutoff for this pair style should follow
 the minimum image criterion, i.e. half of the minimum unit cell
-length.</p>
-<p>Style <em>eff/long</em> (not yet available) computes the same interactions as
-style <em>eff/cut</em> except that an additional damping factor is applied so
+length.
+</P>
+<P>Style <I>eff/long</I> (not yet available) computes the same interactions as
+style <I>eff/cut</I> except that an additional damping factor is applied so
 it can be used in conjunction with the
-<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command and its <em>ewald</em> or <em>pppm</em>
+<A HREF = "kspace_style.html">kspace_style</A> command and its <I>ewald</I> or <I>pppm</I>
 option.  The Coulombic cutoff specified for this style means that
 pairwise interactions within this distance are computed directly;
-interactions outside that distance are computed in reciprocal space.</p>
-<p>This potential is designed to be used with <a class="reference internal" href="atom_style.html"><em>atom_style electron</em></a> definitions, in order to handle the
-description of systems with interacting nuclei and explicit electrons.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+interactions outside that distance are computed in reciprocal space.
+</P>
+<P>This potential is designed to be used with <A HREF = "atom_style.html">atom_style
+electron</A> definitions, in order to handle the
+description of systems with interacting nuclei and explicit electrons.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands, or by mixing as described below:</p>
-<ul class="simple">
-<li>cutoff (distance units)</li>
-</ul>
-<p>For <em>eff/cut</em>, the cutoff coefficient is optional.  If it is not used
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands, or by mixing as described below:
+</P>
+<UL><LI>cutoff (distance units) 
+</UL>
+<P>For <I>eff/cut</I>, the cutoff coefficient is optional.  If it is not used
 (as in some of the examples above), the default global value specified
-in the pair_style command is used.</p>
-<p>For <em>eff/long</em> (not yet available) no cutoff will be specified for an
-individual I,J type pair via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command.
+in the pair_style command is used.
+</P>
+<P>For <I>eff/long</I> (not yet available) no cutoff will be specified for an
+individual I,J type pair via the <A HREF = "pair_coeff.html">pair_coeff</A> command.
 All type pairs use the same global cutoff specified in the pair_style
-command.</p>
-<hr class="docutils" />
-<p>The <em>limit/eradius</em> and <em>pressure/evirials</em> keywrods are optional.
-Neither or both must be specified.  If not specified they are unset.</p>
-<p>The <em>limit/eradius</em> keyword is used to restrain electron size from
+command.
+</P>
+<HR>
+
+<P>The <I>limit/eradius</I> and <I>pressure/evirials</I> keywrods are optional.
+Neither or both must be specified.  If not specified they are unset.
+</P>
+<P>The <I>limit/eradius</I> keyword is used to restrain electron size from
 becoming excessively diffuse at very high temperatures were the
 Gaussian wave packet representation breaks down, and from expanding as
 free particles to infinite size.  If unset, electron radius is free to
 increase without bounds.  If set, a restraining harmonic potential of
-the form E = 1/2k_ss^2 for s &gt; L_box/2, where k_s = 1 Hartrees/Bohr^2,
-is applied on the electron radius.</p>
-<p>The <em>pressure/evirials</em> keyword is used to control between two types
+the form E = 1/2k_ss^2 for s > L_box/2, where k_s = 1 Hartrees/Bohr^2,
+is applied on the electron radius.
+</P>
+<P>The <I>pressure/evirials</I> keyword is used to control between two types
 of pressure computation: if unset, the computed pressure does not
 include the electronic radial virials contributions to the total
 pressure (scalar or tensor).  If set, the computed pressure will
 include the electronic radial virial contributions to the total
-pressure (scalar and tensor).</p>
-<p>The <em>ecp</em> keyword is used to associate an ECP representation for a
+pressure (scalar and tensor).
+</P>
+<P>The <I>ecp</I> keyword is used to associate an ECP representation for a
 particular atom type.  The ECP captures the orbital overlap between a
 core pseudo particle and valence electrons within the Pauli repulsion.
 A list of type:element-symbol pairs may be provided for all ECP
-representations, after the &#8220;ecp&#8221; keyword.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Default ECP parameters are provided for C, N, O, Al,
+representations, after the "ecp" keyword.
+</P>
+<P>IMPORTANT NOTE: Default ECP parameters are provided for C, N, O, Al,
 and Si.  Users can modify these using the pair_coeff command as
 exemplified above.  For this, the User must distinguish between two
 different functional forms supported, one that captures the orbital
 overlap assuming the s-type core interacts with an s-like valence
 electron (s-s) and another that assumes the interaction is s-p.  For
 systems that exhibit significant p-character (e.g. C, N, O) the s-p
-form is recommended. The &#8220;s&#8221; ECP form requires 3 parameters and the
-&#8220;p&#8221; 5 parameters.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">there are two different pressures that can be reported
+form is recommended. The "s" ECP form requires 3 parameters and the
+"p" 5 parameters.
+</P>
+<P>IMPORTANT NOTE: there are two different pressures that can be reported
 for eFF when defining this pair_style, one (default) that considers
 electrons do not contribute radial virial components (i.e. electrons
-treated as incompressible &#8216;rigid&#8217; spheres) and one that does.  The
+treated as incompressible 'rigid' spheres) and one that does.  The
 radial electronic contributions to the virials are only tallied if the
 flexible pressure option is set, and this will affect both global and
 per-atom quantities.  In principle, the true pressure of a system is
 somewhere in between the rigid and the flexible eFF pressures, but,
 for most cases, the difference between these two pressures will not be
 significant over long-term averaged runs (i.e. even though the energy
-partitioning changes, the total energy remains similar).</p>
-</div>
-<hr class="docutils" />
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">This implemention of eFF gives a reasonably accurate
-description for systems containing nuclei from Z = 1-6 in &#8220;all
-electron&#8221; representations.  For systems with increasingly
+partitioning changes, the total energy remains similar).
+</P>
+<HR>
+
+<P>IMPORTANT NOTE: This implemention of eFF gives a reasonably accurate
+description for systems containing nuclei from Z = 1-6 in "all
+electron" representations.  For systems with increasingly
 non-spherical electrons, Users should use the ECP representations.
 ECPs are now supported and validated for most of the 2nd and 3rd row
 elements of the p-block.  Predefined parameters are provided for C, N,
 O, Al, and Si.  The ECP captures the orbital overlap between the core
 and valence electrons (i.e. Pauli repulsion) with one of the
-functional forms:</p>
-</div>
-<img alt="_images/eff_ECP1.jpg" class="align-center" src="_images/eff_ECP1.jpg" />
-<img alt="_images/eff_ECP2.jpg" class="align-center" src="_images/eff_ECP2.jpg" />
-<p>Where the 1st form correspond to core interactions with s-type valence
+functional forms:
+</P>
+<CENTER><IMG SRC = "Eqs/eff_ECP1.jpg">
+</CENTER>
+<CENTER><IMG SRC = "Eqs/eff_ECP2.jpg">
+</CENTER>
+<P>Where the 1st form correspond to core interactions with s-type valence
 electrons and the 2nd to core interactions with p-type valence
-electrons.</p>
-<p>The current version adds full support for models with fixed-core and
+electrons.
+</P>
+<P>The current version adds full support for models with fixed-core and
 ECP definitions.  to enable larger timesteps (i.e. by avoiding the
 high frequency vibrational modes -translational and radial- of the 2 s
 electrons), and in the ECP case to reduce the increased orbital
-complexity in higher Z elements (up to Z&lt;18).  A fixed-core should be
+complexity in higher Z elements (up to Z<18).  A fixed-core should be
 defined with a mass that includes the corresponding nuclear mass plus
 the 2 s electrons in atomic mass units (2x5.4857990943e-4), and a
 radius equivalent to that of minimized 1s electrons (see examples
@@ -332,8 +234,9 @@ described with a mass that includes the corresponding nuclear mass,
 plus all the core electrons (i.e no outer shell electrons), and a
 radius equivalent to that of a corresponding minimized full-electron
 system.  The charge for a pseudo-core atom should be given by the
-number of outer shell electrons.</p>
-<p>In general, eFF excels at computing the properties of materials in
+number of outer shell electrons.
+</P>
+<P>In general, eFF excels at computing the properties of materials in
 extreme conditions and tracing the system dynamics over multi-picosend
 timescales; this is particularly relevant where electron excitations
 can change significantly the nature of bonding in the system. It can
@@ -350,117 +253,73 @@ and nodeless and valid for covalent compounds such as dense hydrogen,
 hydrocarbons, and diamond; alkali metals (e.g. lithium), alkali earth
 metals (e.g. beryllium) and semimetals such as boron; and various
 compounds containing ionic and/or multicenter bonds, such as boron
-dihydride.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the cutoff distance for the
-<em>eff/cut</em> style can be mixed.  The default mix value is <em>geometric</em>.
-See the &#8220;pair_modify&#8221; command for details.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option is not relevant for
-these pair styles.</p>
-<p>The <em>eff/long</em> (not yet available) style supports the
-<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option for tabulation of the
-short-range portion of the long-range Coulombic interaction.</p>
-<p>These pair styles do not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+dihydride.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the cutoff distance for the
+<I>eff/cut</I> style can be mixed.  The default mix value is <I>geometric</I>.
+See the "pair_modify" command for details.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> shift option is not relevant for
+these pair styles.
+</P>
+<P>The <I>eff/long</I> (not yet available) style supports the
+<A HREF = "pair_modify.html">pair_modify</A> table option for tabulation of the
+short-range portion of the long-range Coulombic interaction.
+</P>
+<P>These pair styles do not support the <A HREF = "pair_modify.html">pair_modify</A>
 tail option for adding long-range tail corrections to energy and
-pressure.</p>
-<p>These pair styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-<p>These pair styles can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>These pair styles will only be enabled if LAMMPS is built with the
+pressure.
+</P>
+<P>These pair styles write their information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+</P>
+<P>These pair styles can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  They do not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>These pair styles will only be enabled if LAMMPS is built with the
 USER-EFF package.  It will only be enabled if LAMMPS was built with
-that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
-section for more info.</p>
-<p>These pair styles require that particles store electron attributes
+that package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
+section for more info.
+</P>
+<P>These pair styles require that particles store electron attributes
 such as radius, radial velocity, and radital force, as defined by the
-<a class="reference internal" href="atom_style.html"><em>atom_style</em></a>.  The <em>electron</em> atom style does all of
-this.</p>
-<p>Thes pair styles require you to use the <a class="reference internal" href="comm_modify.html"><em>comm_modify vel yes</em></a> command so that velocites are stored by ghost
-atoms.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>If not specified, limit_eradius = 0 and pressure_with_evirials = 0.</p>
-<hr class="docutils" />
-<p id="su"><strong>(Su)</strong> Su and Goddard, Excited Electron Dynamics Modeling of Warm
-Dense Matter, Phys Rev Lett, 99:185003 (2007).</p>
-<p id="jaramillo-botero"><strong>(Jaramillo-Botero)</strong> Jaramillo-Botero, Su, Qi, Goddard, Large-scale,
+<A HREF = "atom_style.html">atom_style</A>.  The <I>electron</I> atom style does all of
+this.
+</P>
+<P>Thes pair styles require you to use the <A HREF = "comm_modify.html">comm_modify vel
+yes</A> command so that velocites are stored by ghost
+atoms.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>If not specified, limit_eradius = 0 and pressure_with_evirials = 0.
+</P>
+<HR>
+
+<A NAME = "Su"></A>
+
+<P><B>(Su)</B> Su and Goddard, Excited Electron Dynamics Modeling of Warm
+Dense Matter, Phys Rev Lett, 99:185003 (2007).
+</P>
+<A NAME = "Jaramillo-Botero"></A>
+
+<P><B>(Jaramillo-Botero)</B> Jaramillo-Botero, Su, Qi, Goddard, Large-scale,
 Long-term Non-adiabatic Electron Molecular Dynamics for Describing
 Material Properties and Phenomena in Extreme Environments, J Comp
-Chem, 32, 497-512 (2011).</p>
-</div>
-</div>
-
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-          <footer>
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diff --git a/doc/pair_eim.html b/doc/pair_eim.html
index 06c2341c02..01867a598e 100644
--- a/doc/pair_eim.html
+++ b/doc/pair_eim.html
@@ -1,338 +1,181 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-  <div class="section" id="pair-style-eim-command">
-<span id="index-0"></span><h1>pair_style eim command<a class="headerlink" href="#pair-style-eim-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-eim-omp-command">
-<h1>pair_style eim/omp command<a class="headerlink" href="#pair-style-eim-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style style
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>eim</em></li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style eim
+
+
+<HR>
+
+<H3>pair_style eim command 
+</H3>
+<H3>pair_style eim/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style style 
+</PRE>
+<UL><LI>style = <I>eim</I> 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style eim
 pair_coeff * * Na Cl ../potentials/ffield.eim Na Cl
 pair_coeff * * Na Cl ffield.eim  Na Na Na Cl
-pair_coeff * * Na Cl ../potentials/ffield.eim Cl NULL Na
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>eim</em> computes pairwise interactions for ionic compounds
-using embedded-ion method (EIM) potentials <a class="reference internal" href="pair_polymorphic.html#zhou"><span>(Zhou)</span></a>.  The
-energy of the system E is given by</p>
-<img alt="_images/pair_eim1.jpg" class="align-center" src="_images/pair_eim1.jpg" />
-<p>The first term is a double pairwise sum over the J neighbors of all I
+pair_coeff * * Na Cl ../potentials/ffield.eim Cl NULL Na 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>eim</I> computes pairwise interactions for ionic compounds
+using embedded-ion method (EIM) potentials <A HREF = "#Zhou">(Zhou)</A>.  The
+energy of the system E is given by
+</P>
+<CENTER><IMG SRC = "Eqs/pair_eim1.jpg">
+</CENTER>
+<P>The first term is a double pairwise sum over the J neighbors of all I
 atoms, where phi_ij is a pair potential.  The second term sums over
 the embedding energy E_i of atom I, which is a function of its charge
 q_i and the electrical potential sigma_i at its location.  E_i, q_i,
-and sigma_i are calculated as</p>
-<img alt="_images/pair_eim2.jpg" class="align-center" src="_images/pair_eim2.jpg" />
-<p>where eta_ji is a pairwise function describing electron flow from atom
+and sigma_i are calculated as
+</P>
+<CENTER><IMG SRC = "Eqs/pair_eim2.jpg">
+</CENTER>
+<P>where eta_ji is a pairwise function describing electron flow from atom
 I to atom J, and psi_ij is another pairwise function.  The multi-body
 nature of the EIM potential is a result of the embedding energy term.
 A complete list of all the pair functions used in EIM is summarized
-below</p>
-<img alt="_images/pair_eim3.jpg" class="align-center" src="_images/pair_eim3.jpg" />
-<p>Here E_b, r_e, r_(c,phi), alpha, beta, A_(psi), zeta, r_(s,psi),
+below
+</P>
+<CENTER><IMG SRC = "Eqs/pair_eim3.jpg">
+</CENTER>
+<P>Here E_b, r_e, r_(c,phi), alpha, beta, A_(psi), zeta, r_(s,psi),
 r_(c,psi), A_(eta), r_(s,eta), r_(c,eta), chi, and pair function type
 p are parameters, with subscripts ij indicating the two species of
-atoms in the atomic pair.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Even though the EIM potential is treating atoms as
-charged ions, you should not use a LAMMPS <a class="reference internal" href="atom_style.html"><em>atom_style</em></a>
+atoms in the atomic pair.
+</P>
+<P>IMPORTANT NOTE: Even though the EIM potential is treating atoms as
+charged ions, you should not use a LAMMPS <A HREF = "atom_style.html">atom_style</A>
 that stores a charge on each atom and thus requires you to assign a
-charge to each atom, e.g. the <em>charge</em> or <em>full</em> atom styles.  This is
+charge to each atom, e.g. the <I>charge</I> or <I>full</I> atom styles.  This is
 because the EIM potential infers the charge on an atom from the
-equation above for q_i; you do not assign charges explicitly.</p>
-</div>
-<hr class="docutils" />
-<p>All the EIM parameters are listed in a potential file which is
-specified by the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command.  This is an
-ASCII text file in a format described below.  The &#8220;ffield.eim&#8221; file
-included in the &#8220;potentials&#8221; directory of the LAMMPS distribution
+equation above for q_i; you do not assign charges explicitly.
+</P>
+<HR>
+
+<P>All the EIM parameters are listed in a potential file which is
+specified by the <A HREF = "pair_coeff.html">pair_coeff</A> command.  This is an
+ASCII text file in a format described below.  The "ffield.eim" file
+included in the "potentials" directory of the LAMMPS distribution
 currently includes nine elements Li, Na, K, Rb, Cs, F, Cl, Br, and I.
 A system with any combination of these elements can be modeled.  This
-file is parameterized in terms of LAMMPS <a class="reference internal" href="units.html"><em>metal units</em></a>.</p>
-<p>Note that unlike other potentials, cutoffs for EIM potentials are not
+file is parameterized in terms of LAMMPS <A HREF = "units.html">metal units</A>.
+</P>
+<P>Note that unlike other potentials, cutoffs for EIM potentials are not
 set in the pair_style or pair_coeff command; they are specified in the
 EIM potential file itself.  Likewise, the EIM potential file lists
-atomic masses; thus you do not need to use the <a class="reference internal" href="mass.html"><em>mass</em></a>
-command to specify them.</p>
-<p>Only a single pair_coeff command is used with the <em>eim</em> style which
+atomic masses; thus you do not need to use the <A HREF = "mass.html">mass</A>
+command to specify them.
+</P>
+<P>Only a single pair_coeff command is used with the <I>eim</I> style which
 specifies an EIM potential file and the element(s) to extract
 information for.  The EIM elements are mapped to LAMMPS atom types by
 specifying N additional arguments after the filename in the pair_coeff
-command, where N is the number of LAMMPS atom types:</p>
-<ul class="simple">
-<li>Elem1, Elem2, ...</li>
-<li>EIM potential file</li>
-<li>N element names = mapping of EIM elements to atom types</li>
-</ul>
-<p>See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways
-to specify the path for the potential file.</p>
-<p>As an example like one of those above, suppose you want to model a
+command, where N is the number of LAMMPS atom types:
+</P>
+<UL><LI>Elem1, Elem2, ...
+<LI>EIM potential file
+<LI>N element names = mapping of EIM elements to atom types 
+</UL>
+<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
+to specify the path for the potential file.
+</P>
+<P>As an example like one of those above, suppose you want to model a
 system with Na and Cl atoms.  If your LAMMPS simulation has 4 atoms
 types and you want the 1st 3 to be Na, and the 4th to be Cl, you would
-use the following pair_coeff command:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * Na Cl ffield.eim Na Na Na Cl
-</pre></div>
-</div>
-<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+use the following pair_coeff command:
+</P>
+<PRE>pair_coeff * * Na Cl ffield.eim Na Na Na Cl 
+</PRE>
+<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The filename is the EIM potential file.  The Na and Cl arguments
 (before the file name) are the two elements for which info will be
 extracted from the potentail file.  The first three trailing Na
 arguments map LAMMPS atom types 1,2,3 to the EIM Na element.  The
-final Cl argument maps LAMMPS atom type 4 to the EIM Cl element.</p>
-<p>If a mapping value is specified as NULL, the mapping is not performed.
-This can be used when an <em>eim</em> potential is used as part of the
-<em>hybrid</em> pair style.  The NULL values are placeholders for atom types
-that will be used with other potentials.</p>
-<p>The ffield.eim file in the <em>potentials</em> directory of the LAMMPS
-distribution is formated as follows:</p>
-<p>Lines starting with # are comments and are ignored by LAMMPS.  Lines
-starting with &#8220;global:&#8221; include three global values. The first value
+final Cl argument maps LAMMPS atom type 4 to the EIM Cl element.
+</P>
+<P>If a mapping value is specified as NULL, the mapping is not performed.
+This can be used when an <I>eim</I> potential is used as part of the
+<I>hybrid</I> pair style.  The NULL values are placeholders for atom types
+that will be used with other potentials.
+</P>
+<P>The ffield.eim file in the <I>potentials</I> directory of the LAMMPS
+distribution is formated as follows:
+</P>
+<P>Lines starting with # are comments and are ignored by LAMMPS.  Lines
+starting with "global:" include three global values. The first value
 divides the cations from anions, i.e., any elements with
 electronegativity above this value are viewed as anions, and any
 elements with electronegativity below this value are viewed as
 cations. The second and third values are related to the cutoff
 function - i.e. the 0.510204, 1.64498, and 0.010204 shown in the above
-equation can be derived from these values.</p>
-<p>Lines starting with &#8220;element:&#8221; are formatted as follows: name of
+equation can be derived from these values.
+</P>
+<P>Lines starting with "element:" are formatted as follows: name of
 element, atomic number, atomic mass, electronic negativity, atomic
 radius (LAMMPS ignores it), ionic radius (LAMMPS ignores it), cohesive
-energy (LAMMPS ignores it), and q0 (must be 0).</p>
-<p>Lines starting with &#8220;pair:&#8221; are entered as: element 1, element 2,
+energy (LAMMPS ignores it), and q0 (must be 0).
+</P>
+<P>Lines starting with "pair:" are entered as: element 1, element 2,
 r_(c,phi), r_(c,phi) (redundant for historical reasons), E_b, r_e,
 alpha, beta, r_(c,eta), A_(eta), r_(s,eta), r_(c,psi), A_(psi), zeta,
-r_(s,psi), and p.</p>
-<p>The lines in the file can be in any order; LAMMPS extracts the info it
-needs.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+r_(s,psi), and p.
+</P>
+<P>The lines in the file can be in any order; LAMMPS extracts the info it
+needs.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This style is part of the MANYBODY package.  It is only enabled if
-LAMMPS was built with that package (which it is by default).</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="zhou"><strong>(Zhou)</strong> Zhou, submitted for publication (2010).  Please contact
-Xiaowang Zhou (Sandia) for details via email at xzhou at sandia.gov.</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
+<P><B>Restrictions:</B>
+</P>
+<P>This style is part of the MANYBODY package.  It is only enabled if
+LAMMPS was built with that package (which it is by default).
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
-           </div>
-          </div>
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-  
+<A NAME = "Zhou"></A>
 
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-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
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\ No newline at end of file
+<P><B>(Zhou)</B> Zhou, submitted for publication (2010).  Please contact
+Xiaowang Zhou (Sandia) for details via email at xzhou at sandia.gov.
+</P>
+</HTML>
diff --git a/doc/pair_gauss.html b/doc/pair_gauss.html
index 25bbc990de..a3753aab3c 100644
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+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            <a href="Section_commands.html#comm">Commands</a>
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="pair-style-gauss-command">
-<span id="index-0"></span><h1>pair_style gauss command<a class="headerlink" href="#pair-style-gauss-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-gauss-gpu-command">
-<h1>pair_style gauss/gpu command<a class="headerlink" href="#pair-style-gauss-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-gauss-omp-command">
-<h1>pair_style gauss/omp command<a class="headerlink" href="#pair-style-gauss-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-gauss-cut-command">
-<h1>pair_style gauss/cut command<a class="headerlink" href="#pair-style-gauss-cut-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-gauss-cut-omp-command">
-<h1>pair_style gauss/cut/omp command<a class="headerlink" href="#pair-style-gauss-cut-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style gauss cutoff
-pair_style gauss/cut cutoff
-</pre></div>
-</div>
-<ul class="simple">
-<li>cutoff = global cutoff for Gauss interactions (distance units)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style gauss 12.0
+
+
+<HR>
+
+<H3>pair_style gauss command 
+</H3>
+<H3>pair_style gauss/gpu command 
+</H3>
+<H3>pair_style gauss/omp command 
+</H3>
+<H3>pair_style gauss/cut command 
+</H3>
+<H3>pair_style gauss/cut/omp command 
+</H3>
+<P><B>Syntax:</B> 
+</P>
+<PRE>pair_style gauss cutoff
+pair_style gauss/cut cutoff 
+</PRE>
+<UL><LI>cutoff = global cutoff for Gauss interactions (distance units) 
+</UL>
+<P><B>Examples:</B> 
+</P>
+<PRE>pair_style gauss 12.0 
 pair_coeff * * 1.0 0.9
-pair_coeff 1 4 1.0 0.9 10.0
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style gauss/cut 3.5
-pair_coeff 1 4 0.2805 1.45 0.112
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>gauss</em> computes a tethering potential of the form</p>
-<img alt="_images/pair_gauss.jpg" class="align-center" src="_images/pair_gauss.jpg" />
-<p>between an atom and its corresponding tether site which will typically
-be a frozen atom in the simulation.  Rc is the cutoff.</p>
-<p>The following coefficients must be defined for each pair of atom types
-via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples above,
+pair_coeff 1 4 1.0 0.9 10.0 
+</PRE>
+<PRE>pair_style gauss/cut 3.5
+pair_coeff 1 4 0.2805 1.45 0.112 
+</PRE>
+<P><B>Description:</B> 
+</P>
+<P>Style <I>gauss</I> computes a tethering potential of the form
+</P>
+<CENTER><IMG SRC = "Eqs/pair_gauss.jpg">
+</CENTER>
+<P>between an atom and its corresponding tether site which will typically
+be a frozen atom in the simulation.  Rc is the cutoff.
+</P>
+<P>The following coefficients must be defined for each pair of atom types
+via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples above,
 or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands:</p>
-<ul class="simple">
-<li>A (energy units)</li>
-<li>B (1/distance^2 units)</li>
-<li>cutoff (distance units)</li>
-</ul>
-<p>The last coefficient is optional. If not specified, the global cutoff
-is used.</p>
-<p>Style <em>gauss/cut</em> computes a generalized Gaussian interaction potential
-between pairs of particles:</p>
-<img alt="_images/pair_gauss_cut.jpg" class="align-center" src="_images/pair_gauss_cut.jpg" />
-<p>where H determines together with the standard deviation sigma_h the
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands:
+</P>
+<UL><LI>A (energy units)
+<LI>B (1/distance^2 units) 
+<LI>cutoff (distance units) 
+</UL>
+<P>The last coefficient is optional. If not specified, the global cutoff
+is used.
+</P>
+<P>Style <I>gauss/cut</I> computes a generalized Gaussian interaction potential 
+between pairs of particles:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_gauss_cut.jpg">
+</CENTER>
+<P>where H determines together with the standard deviation sigma_h the
 peak height of the Gaussian function, and r_mh the peak position.
 Examples of the use of the Gaussian potentials include implicit
-solvent simulations of salt ions <a class="reference internal" href="#lenart"><span>(Lenart)</span></a> and of surfactants
-<a class="reference internal" href="#jusufi"><span>(Jusufi)</span></a>.  In these instances the Gaussian potential mimics
+solvent simulations of salt ions <A HREF = "#Lenart">(Lenart)</A> and of surfactants
+<A HREF = "#Jusufi">(Jusufi)</A>.  In these instances the Gaussian potential mimics
 the hydration barrier between a pair of particles. The hydration
 barrier is located at r_mh and has a width of sigma_h. The prefactor
-determines the hight of the potential barrier.</p>
-<p>The following coefficients must be defined for each pair of atom types
-via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the example above,
+determines the hight of the potential barrier.
+</P>
+<P>The following coefficients must be defined for each pair of atom types
+via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the example above,
 or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands:</p>
-<ul class="simple">
-<li>H (energy * distance units)</li>
-<li>r_mh (distance units)</li>
-<li>sigma_h (distance units)</li>
-</ul>
-<p>The global cutoff (r_c) specified in the pair_style command is used.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands:
+</P>
+<UL><LI>H (energy * distance units)
+<LI>r_mh (distance units)
+<LI>sigma_h (distance units) 
+</UL>
+<P>The global cutoff (r_c) specified in the pair_style command is used.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the &#8220;-suffix command-line
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the "-suffix command-line
 switch7_Section_start.html#start_6 when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>These pair styles do not support mixing. Thus, coefficients for all
-I,J pairs must be specified explicitly.</p>
-<p>The <em>gauss</em> style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>These pair styles do not support mixing. Thus, coefficients for all
+I,J pairs must be specified explicitly.
+</P>
+<P>The <I>gauss</I> style does not support the <A HREF = "pair_modify.html">pair_modify</A>
 shift option. There is no effect due to the Gaussian well beyond the
-cutoff; hence reasonable cutoffs need to be specified.</p>
-<p>The <em>gauss/cut</em> style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
+cutoff; hence reasonable cutoffs need to be specified.
+</P>
+<P>The <I>gauss/cut</I> style supports the <A HREF = "pair_modify.html">pair_modify</A> shift
 option for the energy of the Gauss-potential portion of the pair
-interaction.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table and tail options are not
-relevant for these pair styles.</p>
-<p>These pair styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-<p>These pair styles can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-<p>The <em>gauss</em> pair style tallies an &#8220;occupancy&#8221; count of how many Gaussian-well
+interaction.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> table and tail options are not
+relevant for these pair styles.
+</P>
+<P>These pair styles write their information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+</P>
+<P>These pair styles can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  They do not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<P>The <I>gauss</I> pair style tallies an "occupancy" count of how many Gaussian-well
 sites have an atom within the distance at which the force is a maximum
-= sqrt(0.5/b).  This quantity can be accessed via the <a class="reference internal" href="compute_pair.html"><em>compute pair</em></a> command as a vector of values of length 1.</p>
-<p>To print this quantity to the log file (with a descriptive column
-heading) the following commands could be included in an input script:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute gauss all pair gauss
+= sqrt(0.5/b).  This quantity can be accessed via the <A HREF = "compute_pair.html">compute
+pair</A> command as a vector of values of length 1.
+</P>
+<P>To print this quantity to the log file (with a descriptive column
+heading) the following commands could be included in an input script:
+</P>
+<PRE>compute gauss all pair gauss
 variable occ equal c_gauss[1]
-thermo_style custom step temp epair v_occ
-</pre></div>
-</div>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>The <em>gauss/cut</em> style is part of the &#8220;user-misc&#8221; package. It is only
-enabled if LAMMPS is build with that package. See the <span class="xref std std-ref">Making of LAMMPS</span> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>,
-<a class="reference internal" href="pair_coul_diel.html"><em>pair_style coul/diel</em></a></p>
-<p><strong>Default:</strong> none</p>
-<p id="lenart"><strong>(Lenart)</strong> Lenart , Jusufi, and Panagiotopoulos, J Chem Phys, 126,
-044509 (2007).</p>
-<p id="jusufi"><strong>(Jusufi)</strong> Jusufi, Hynninen, and Panagiotopoulos, J Phys Chem B, 112,
-13783 (2008).</p>
-</div>
-</div>
+thermo_style custom step temp epair v_occ 
+</PRE>
+<HR>
 
+<P><B>Restrictions:</B>
+</P>
+<P>The <I>gauss/cut</I> style is part of the "user-misc" package. It is only
+enabled if LAMMPS is build with that package. See the <A HREF = "Section_start.html#3">Making of
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, 
+<A HREF = "pair_coul_diel.html">pair_style coul/diel</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<A NAME = "Lenart"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Lenart)</B> Lenart , Jusufi, and Panagiotopoulos, J Chem Phys, 126,
+044509 (2007).
+</P>
+<A NAME = "Jusufi"></A>
 
-  <hr/>
-
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-    <p>
-        &copy; Copyright .
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-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-  
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-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
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-    <script type="text/javascript" src="_static/js/theme.js"></script>
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\ No newline at end of file
+<P><B>(Jusufi)</B> Jusufi, Hynninen, and Panagiotopoulos, J Phys Chem B, 112,
+13783 (2008).
+</P>
+</HTML>
diff --git a/doc/pair_gayberne.html b/doc/pair_gayberne.html
index 83631f3566..27de230530 100644
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+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="pair-style-gayberne-command">
-<span id="index-0"></span><h1>pair_style gayberne command<a class="headerlink" href="#pair-style-gayberne-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-gayberne-gpu-command">
-<h1>pair_style gayberne/gpu command<a class="headerlink" href="#pair-style-gayberne-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-gayberne-intel-command">
-<h1>pair_style gayberne/intel command<a class="headerlink" href="#pair-style-gayberne-intel-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-gayberne-omp-command">
-<h1>pair_style gayberne/omp command<a class="headerlink" href="#pair-style-gayberne-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style gayberne gamma upsilon mu cutoff
-</pre></div>
-</div>
-<ul class="simple">
-<li>gamma = shift for potential minimum (typically 1)</li>
-<li>upsilon = exponent for eta orientation-dependent energy function</li>
-<li>mu = exponent for chi orientation-dependent energy function</li>
-<li>cutoff = global cutoff for interactions (distance units)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style gayberne 1.0 1.0 1.0 10.0
-pair_coeff * * 1.0 1.7 1.7 3.4 3.4 1.0 1.0 1.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>gayberne</em> styles compute a Gay-Berne anisotropic LJ interaction
-<a class="reference internal" href="#berardi"><span>(Berardi)</span></a> between pairs of ellipsoidal particles or an
-ellipsoidal and spherical particle via the formulas</p>
-<img alt="_images/pair_gayberne.jpg" class="align-center" src="_images/pair_gayberne.jpg" />
-<p>where A1 and A2 are the transformation matrices from the simulation
+
+
+<HR>
+
+<H3>pair_style gayberne command 
+</H3>
+<H3>pair_style gayberne/gpu command 
+</H3>
+<H3>pair_style gayberne/intel command 
+</H3>
+<H3>pair_style gayberne/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style gayberne gamma upsilon mu cutoff 
+</PRE>
+<UL><LI>gamma = shift for potential minimum (typically 1)
+<LI>upsilon = exponent for eta orientation-dependent energy function
+<LI>mu = exponent for chi orientation-dependent energy function
+<LI>cutoff = global cutoff for interactions (distance units) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style gayberne 1.0 1.0 1.0 10.0
+pair_coeff * * 1.0 1.7 1.7 3.4 3.4 1.0 1.0 1.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>gayberne</I> styles compute a Gay-Berne anisotropic LJ interaction
+<A HREF = "#Berardi">(Berardi)</A> between pairs of ellipsoidal particles or an
+ellipsoidal and spherical particle via the formulas
+</P>
+<CENTER><IMG SRC = "Eqs/pair_gayberne.jpg">
+</CENTER>
+<P>where A1 and A2 are the transformation matrices from the simulation
 box frame to the body frame and r12 is the center to center vector
 between the particles.  Ur controls the shifted distance dependent
 interaction based on the distance of closest approach of the two
 particles (h12) and the user-specified shift parameter gamma.  When
 both particles are spherical, the formula reduces to the usual
 Lennard-Jones interaction (see details below for when Gay-Berne treats
-a particle as &#8220;spherical&#8221;).</p>
-<p>For large uniform molecules it has been shown that the energy
+a particle as "spherical").
+</P>
+<P>For large uniform molecules it has been shown that the energy
 parameters are approximately representable in terms of local contact
-curvatures <a class="reference internal" href="pair_resquared.html#everaers"><span>(Everaers)</span></a>:</p>
-<img alt="_images/pair_gayberne2.jpg" class="align-center" src="_images/pair_gayberne2.jpg" />
-<p>The variable names utilized as potential parameters are for the most
-part taken from <a class="reference internal" href="pair_resquared.html#everaers"><span>(Everaers)</span></a> in order to be consistent with
-the <a class="reference internal" href="pair_resquared.html"><em>RE-squared pair potential</em></a>.  Details on the
+curvatures <A HREF = "#Everaers">(Everaers)</A>:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_gayberne2.jpg">
+</CENTER>
+<P>The variable names utilized as potential parameters are for the most
+part taken from <A HREF = "#Everaers">(Everaers)</A> in order to be consistent with
+the <A HREF = "pair_resquared.html">RE-squared pair potential</A>.  Details on the
 upsilon and mu parameters are given
-<a class="reference external" href="PDF/pair_resquared_extra.pdf">here</a>.</p>
-<p>More details of the Gay-Berne formulation are given in the references
-listed below and in <a class="reference external" href="PDF/pair_gayberne_extra.pdf">this supplementary document</a>.</p>
-<p>Use of this pair style requires the NVE, NVT, or NPT fixes with the
-<em>asphere</em> extension (e.g. <a class="reference internal" href="fix_nve_asphere.html"><em>fix nve/asphere</em></a>) in
-order to integrate particle rotation.  Additionally, <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a> should be used since it defines the
-rotational state and the size and shape of each ellipsoidal particle.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+<A HREF = "PDF/pair_resquared_extra.pdf">here</A>.
+</P>
+<P>More details of the Gay-Berne formulation are given in the references
+listed below and in <A HREF = "PDF/pair_gayberne_extra.pdf">this supplementary
+document</A>.
+</P>
+<P>Use of this pair style requires the NVE, NVT, or NPT fixes with the
+<I>asphere</I> extension (e.g. <A HREF = "fix_nve_asphere.html">fix nve/asphere</A>) in
+order to integrate particle rotation.  Additionally, <A HREF = "atom_style.html">atom_style
+ellipsoid</A> should be used since it defines the
+rotational state and the size and shape of each ellipsoidal particle.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands, or by mixing as described below:</p>
-<ul class="simple">
-<li>epsilon = well depth (energy units)</li>
-<li>sigma = minimum effective particle radii (distance units)</li>
-<li>epsilon_i_a = relative well depth of type I for side-to-side interactions</li>
-<li>epsilon_i_b = relative well depth of type I for face-to-face interactions</li>
-<li>epsilon_i_c = relative well depth of type I for end-to-end interactions</li>
-<li>epsilon_j_a = relative well depth of type J for side-to-side interactions</li>
-<li>epsilon_j_b = relative well depth of type J for face-to-face interactions</li>
-<li>epsilon_j_c = relative well depth of type J for end-to-end interactions</li>
-<li>cutoff (distance units)</li>
-</ul>
-<p>The last coefficient is optional.  If not specified, the global
-cutoff specified in the pair_style command is used.</p>
-<p>It is typical with the Gay-Berne potential to define <em>sigma</em> as the
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands, or by mixing as described below:
+</P>
+<UL><LI>epsilon = well depth (energy units)
+<LI>sigma = minimum effective particle radii (distance units)
+<LI>epsilon_i_a = relative well depth of type I for side-to-side interactions
+<LI>epsilon_i_b = relative well depth of type I for face-to-face interactions
+<LI>epsilon_i_c = relative well depth of type I for end-to-end interactions
+<LI>epsilon_j_a = relative well depth of type J for side-to-side interactions
+<LI>epsilon_j_b = relative well depth of type J for face-to-face interactions
+<LI>epsilon_j_c = relative well depth of type J for end-to-end interactions
+<LI>cutoff (distance units) 
+</UL>
+<P>The last coefficient is optional.  If not specified, the global
+cutoff specified in the pair_style command is used.
+</P>
+<P>It is typical with the Gay-Berne potential to define <I>sigma</I> as the
 minimum of the 3 shape diameters of the particles involved in an I,I
 interaction, though this is not required.  Note that this is a
-different meaning for <em>sigma</em> than the <a class="reference internal" href="pair_resquared.html"><em>pair_style resquared</em></a> potential uses.</p>
-<p>The epsilon_i and epsilon_j coefficients are actually defined for atom
+different meaning for <I>sigma</I> than the <A HREF = "pair_resquared.html">pair_style
+resquared</A> potential uses.
+</P>
+<P>The epsilon_i and epsilon_j coefficients are actually defined for atom
 types, not for pairs of atom types.  Thus, in a series of pair_coeff
-commands, they only need to be specified once for each atom type.</p>
-<p>Specifically, if any of epsilon_i_a, epsilon_i_b, epsilon_i_c are
+commands, they only need to be specified once for each atom type.
+</P>
+<P>Specifically, if any of epsilon_i_a, epsilon_i_b, epsilon_i_c are
 non-zero, the three values are assigned to atom type I.  If all the
 epsilon_i values are zero, they are ignored.  If any of epsilon_j_a,
 epsilon_j_b, epsilon_j_c are non-zero, the three values are assigned
 to atom type J.  If all three epsilon_j values are zero, they are
 ignored.  Thus the typical way to define the epsilon_i and epsilon_j
-coefficients is to list their values in &#8220;pair_coeff I J&#8221; commands when
+coefficients is to list their values in "pair_coeff I J" commands when
 I = J, but set them to 0.0 when I != J.  If you do list them when I !=
 J, you should insure they are consistent with their values in other
-pair_coeff commands, since only the last setting will be in effect.</p>
-<p>Note that if this potential is being used as a sub-style of
-<a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a>, and there is no &#8220;pair_coeff I I&#8221;
+pair_coeff commands, since only the last setting will be in effect.
+</P>
+<P>Note that if this potential is being used as a sub-style of
+<A HREF = "pair_hybrid.html">pair_style hybrid</A>, and there is no "pair_coeff I I"
 setting made for Gay-Berne for a particular type I (because I-I
 interactions are computed by another hybrid pair potential), then you
 still need to insure the epsilon a,b,c coefficients are assigned to
-that type. e.g. in a &#8220;pair_coeff I J&#8221; command.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If the epsilon a = b = c for an atom type, and if the
+that type. e.g. in a "pair_coeff I J" command.
+</P>
+<P>IMPORTANT NOTE: If the epsilon a = b = c for an atom type, and if the
 shape of the particle itself is spherical, meaning its 3 shape
 parameters are all the same, then the particle is treated as an LJ
 sphere by the Gay-Berne potential.  This is significant because if two
@@ -241,140 +132,112 @@ are set to 0.0, which is a valid way in LAMMPS to specify a point
 particle, then the Gay-Berne potential will treat that as shape
 parameters of 1.0 (i.e. a LJ particle with sigma = 1), since it
 requires finite-size particles.  In this case you should still set the
-pair_coeff sigma to 1.0 as well.</p>
-</div>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+pair_coeff sigma to 1.0 as well.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distance for this pair style can be mixed.  The default mix
-value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command for details.</p>
-<p>This pair styles supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
+value is <I>geometric</I>.  See the "pair_modify" command for details.
+</P>
+<P>This pair styles supports the <A HREF = "pair_modify.html">pair_modify</A> shift
 option for the energy of the Lennard-Jones portion of the pair
 interaction, but only for sphere-sphere interactions.  There is no
 shifting performed for ellipsoidal interactions due to the anisotropic
-dependence of the interaction.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
-for this pair style.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+dependence of the interaction.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
+for this pair style.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
 tail option for adding long-range tail corrections to energy and
-pressure.</p>
-<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>The <em>gayberne</em> style is part of the ASPHERE package.  It is only
-enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>These pair style require that atoms store torque and a quaternion to
+pressure.
+</P>
+<P>This pair style writes its information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>The <I>gayberne</I> style is part of the ASPHERE package.  It is only
+enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>These pair style require that atoms store torque and a quaternion to
 represent their orientation, as defined by the
-<a class="reference internal" href="atom_style.html"><em>atom_style</em></a>.  It also require they store a per-type
-<code class="xref doc docutils literal"><span class="pre">shape</span></code>.  The particles cannot store a per-particle
-diameter.</p>
-<p>This pair style requires that atoms be ellipsoids as defined by the
-<a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a> command.</p>
-<p>Particles acted on by the potential can be finite-size aspherical or
+<A HREF = "atom_style.html">atom_style</A>.  It also require they store a per-type
+<A HREF = "shape.html">shape</A>.  The particles cannot store a per-particle
+diameter.
+</P>
+<P>This pair style requires that atoms be ellipsoids as defined by the
+<A HREF = "atom_style.html">atom_style ellipsoid</A> command.
+</P>
+<P>Particles acted on by the potential can be finite-size aspherical or
 spherical particles, or point particles.  Spherical particles have all
 3 of their shape parameters equal to each other.  Point particles have
-all 3 of their shape parameters equal to 0.0.</p>
-<p>The Gay-Berne potential does not become isotropic as r increases
-<a class="reference internal" href="pair_resquared.html#everaers"><span>(Everaers)</span></a>.  The distance-of-closest-approach
+all 3 of their shape parameters equal to 0.0.
+</P>
+<P>The Gay-Berne potential does not become isotropic as r increases
+<A HREF = "#Everaers">(Everaers)</A>.  The distance-of-closest-approach
 approximation used by LAMMPS becomes less accurate when high-aspect
-ratio ellipsoids are used.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="fix_nve_asphere.html"><em>fix nve/asphere</em></a>,
-<a class="reference internal" href="compute_temp_asphere.html"><em>compute temp/asphere</em></a>, <a class="reference internal" href="pair_resquared.html"><em>pair_style resquared</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="everaers"><strong>(Everaers)</strong> Everaers and Ejtehadi, Phys Rev E, 67, 041710 (2003).</p>
-<p id="berardi"><strong>(Berardi)</strong> Berardi, Fava, Zannoni, Chem Phys Lett, 297, 8-14 (1998).
-Berardi, Muccioli, Zannoni, J Chem Phys, 128, 024905 (2008).</p>
-<p id="perram"><strong>(Perram)</strong> Perram and Rasmussen, Phys Rev E, 54, 6565-6572 (1996).</p>
-<p id="allen"><strong>(Allen)</strong> Allen and Germano, Mol Phys 104, 3225-3235 (2006).</p>
-</div>
-</div>
+ratio ellipsoids are used.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "fix_nve_asphere.html">fix nve/asphere</A>,
+<A HREF = "compute_temp_asphere.html">compute temp/asphere</A>, <A HREF = "pair_resquared.html">pair_style
+resquared</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Everaers"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Everaers)</B> Everaers and Ejtehadi, Phys Rev E, 67, 041710 (2003).
+</P>
+<A NAME = "Berardi"></A>
 
-  <hr/>
+<P><B>(Berardi)</B> Berardi, Fava, Zannoni, Chem Phys Lett, 297, 8-14 (1998).
+Berardi, Muccioli, Zannoni, J Chem Phys, 128, 024905 (2008).
+</P>
+<A NAME = "Perram"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+<P><B>(Perram)</B> Perram and Rasmussen, Phys Rev E, 54, 6565-6572 (1996).
+</P>
+<A NAME = "Allen"></A>
 
-</footer>
-
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
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-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
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\ No newline at end of file
+<P><B>(Allen)</B> Allen and Germano, Mol Phys 104, 3225-3235 (2006).
+</P>
+</HTML>
diff --git a/doc/pair_gran.html b/doc/pair_gran.html
index b65add97e0..281d2246e7 100644
--- a/doc/pair_gran.html
+++ b/doc/pair_gran.html
@@ -1,225 +1,111 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-            
-  <div class="section" id="pair-style-gran-hooke-command">
-<span id="index-0"></span><h1>pair_style gran/hooke command<a class="headerlink" href="#pair-style-gran-hooke-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-gran-cuda-command">
-<h1>pair_style gran/cuda command<a class="headerlink" href="#pair-style-gran-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-gran-omp-command">
-<h1>pair_style gran/omp command<a class="headerlink" href="#pair-style-gran-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-gran-hooke-history-command">
-<h1>pair_style gran/hooke/history command<a class="headerlink" href="#pair-style-gran-hooke-history-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-gran-hooke-history-omp-command">
-<h1>pair_style gran/hooke/history/omp command<a class="headerlink" href="#pair-style-gran-hooke-history-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-gran-hertz-history-command">
-<h1>pair_style gran/hertz/history command<a class="headerlink" href="#pair-style-gran-hertz-history-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-gran-hertz-history-omp-command">
-<h1>pair_style gran/hertz/history/omp command<a class="headerlink" href="#pair-style-gran-hertz-history-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style style Kn Kt gamma_n gamma_t xmu dampflag
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>gran/hooke</em> or <em>gran/hooke/history</em> or <em>gran/hertz/history</em></li>
-<li>Kn = elastic constant for normal particle repulsion (force/distance units or pressure units - see discussion below)</li>
-<li>Kt = elastic constant for tangential contact (force/distance units or pressure units - see discussion below)</li>
-<li>gamma_n = damping coefficient for collisions in normal direction (1/time units or 1/time-distance units - see discussion below)</li>
-<li>gamma_t = damping coefficient for collisions in tangential direction (1/time units or 1/time-distance units - see discussion below)</li>
-<li>xmu = static yield criterion (unitless value between 0.0 and 1.0e4)</li>
-<li>dampflag = 0 or 1 if tangential damping force is excluded or included</li>
-</ul>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Versions of LAMMPS before 9Jan09 had different style
+
+
+<HR>
+
+<H3>pair_style gran/hooke command 
+</H3>
+<H3>pair_style gran/cuda command 
+</H3>
+<H3>pair_style gran/omp command 
+</H3>
+<H3>pair_style gran/hooke/history command 
+</H3>
+<H3>pair_style gran/hooke/history/omp command 
+</H3>
+<H3>pair_style gran/hertz/history command 
+</H3>
+<H3>pair_style gran/hertz/history/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style style Kn Kt gamma_n gamma_t xmu dampflag 
+</PRE>
+<UL><LI>style = <I>gran/hooke</I> or <I>gran/hooke/history</I> or <I>gran/hertz/history</I> 
+
+<LI>Kn = elastic constant for normal particle repulsion (force/distance units or pressure units - see discussion below) 
+
+<LI>Kt = elastic constant for tangential contact (force/distance units or pressure units - see discussion below) 
+
+<LI>gamma_n = damping coefficient for collisions in normal direction (1/time units or 1/time-distance units - see discussion below) 
+
+<LI>gamma_t = damping coefficient for collisions in tangential direction (1/time units or 1/time-distance units - see discussion below) 
+
+<LI>xmu = static yield criterion (unitless value between 0.0 and 1.0e4) 
+
+<LI>dampflag = 0 or 1 if tangential damping force is excluded or included 
+</UL>
+<P>IMPORTANT NOTE: Versions of LAMMPS before 9Jan09 had different style
 names for granular force fields.  This is to emphasize the fact that
 the Hertzian equation has changed to model polydispersity more
 accurately.  A side effect of the change is that the Kn, Kt, gamma_n,
 and gamma_t coefficients in the pair_style command must be specified
 with different values in order to reproduce calculations made with
 earlier versions of LAMMPS, even for monodisperse systems.  See the
-NOTE below for details.</p>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 1
-pair_style gran/hooke 200000.0 70000.0 50.0 30.0 0.5 0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>gran</em> styles use the following formulas for the frictional force
+NOTE below for details.
+</P>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 1
+pair_style gran/hooke 200000.0 70000.0 50.0 30.0 0.5 0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>gran</I> styles use the following formulas for the frictional force
 between two granular particles, as described in
-<a class="reference internal" href="#brilliantov"><span>(Brilliantov)</span></a>, <a class="reference internal" href="#silbert"><span>(Silbert)</span></a>, and
-<a class="reference internal" href="#zhang"><span>(Zhang)</span></a>, when the distance r between two particles of radii
+<A HREF = "#Brilliantov">(Brilliantov)</A>, <A HREF = "#Silbert">(Silbert)</A>, and
+<A HREF = "#Zhang">(Zhang)</A>, when the distance r between two particles of radii
 Ri and Rj is less than their contact distance d = Ri + Rj.  There is
-no force between the particles when r &gt; d.</p>
-<p>The two Hookean styles use this formula:</p>
-<img alt="_images/pair_gran_hooke.jpg" class="align-center" src="_images/pair_gran_hooke.jpg" />
-<p>The Hertzian style uses this formula:</p>
-<img alt="_images/pair_gran_hertz.jpg" class="align-center" src="_images/pair_gran_hertz.jpg" />
-<p>In both equations the first parenthesized term is the normal force
+no force between the particles when r > d.
+</P>
+<P>The two Hookean styles use this formula:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_gran_hooke.jpg">
+</CENTER>
+<P>The Hertzian style uses this formula:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_gran_hertz.jpg">
+</CENTER>
+<P>In both equations the first parenthesized term is the normal force
 between the two particles and the second parenthesized term is the
 tangential force.  The normal force has 2 terms, a contact force and a
 damping force.  The tangential force also has 2 terms: a shear force
-and a damping force.  The shear force is a &#8220;history&#8221; effect that
+and a damping force.  The shear force is a "history" effect that
 accounts for the tangential displacement between the particles for the
 duration of the time they are in contact.  This term is included in
-pair styles <em>hooke/history</em> and <em>hertz/history</em>, but is not included
-in pair style <em>hooke</em>.  The tangential damping force term is included
-in all three pair styles if <em>dampflag</em> is set to 1; it is not included
-if <em>dampflag</em> is set to 0.</p>
-<p>The other quantities in the equations are as follows:</p>
-<ul class="simple">
-<li>delta = d - r = overlap distance of 2 particles</li>
-<li>Kn = elastic constant for normal contact</li>
-<li>Kt = elastic constant for tangential contact</li>
-<li>gamma_n = viscoelastic damping constant for normal contact</li>
-<li>gamma_t = viscoelastic damping constant for tangential contact</li>
-<li>m_eff = Mi Mj / (Mi + Mj) = effective mass of 2 particles of mass Mi and Mj</li>
-<li>Delta St = tangential displacement vector between 2 spherical particles       which is truncated to satisfy a frictional yield criterion</li>
-<li>n_ij = unit vector along the line connecting the centers of the 2 particles</li>
-<li>Vn = normal component of the relative velocity of the 2 particles</li>
-<li>Vt = tangential component of the relative velocity of the 2 particles</li>
-</ul>
-<p>The Kn, Kt, gamma_n, and gamma_t coefficients are specified as
+pair styles <I>hooke/history</I> and <I>hertz/history</I>, but is not included
+in pair style <I>hooke</I>.  The tangential damping force term is included
+in all three pair styles if <I>dampflag</I> is set to 1; it is not included
+if <I>dampflag</I> is set to 0.
+</P>
+<P>The other quantities in the equations are as follows:
+</P>
+<UL><LI>delta = d - r = overlap distance of 2 particles
+<LI>Kn = elastic constant for normal contact
+<LI>Kt = elastic constant for tangential contact
+<LI>gamma_n = viscoelastic damping constant for normal contact
+<LI>gamma_t = viscoelastic damping constant for tangential contact
+<LI>m_eff = Mi Mj / (Mi + Mj) = effective mass of 2 particles of mass Mi and Mj
+<LI>Delta St = tangential displacement vector between 2 spherical particles       which is truncated to satisfy a frictional yield criterion
+<LI>n_ij = unit vector along the line connecting the centers of the 2 particles
+<LI>Vn = normal component of the relative velocity of the 2 particles
+<LI>Vt = tangential component of the relative velocity of the 2 particles 
+</UL>
+<P>The Kn, Kt, gamma_n, and gamma_t coefficients are specified as
 parameters to the pair_style command.  If a NULL is used for Kt, then
 a default value is used where Kt = 2/7 Kn.  If a NULL is used for
-gamma_t, then a default value is used where gamma_t = 1/2 gamma_n.</p>
-<p>The interpretation and units for these 4 coefficients are different in
-the Hookean versus Hertzian equations.</p>
-<p>The Hookean model is one where the normal push-back force for two
+gamma_t, then a default value is used where gamma_t = 1/2 gamma_n.
+</P>
+<P>The interpretation and units for these 4 coefficients are different in
+the Hookean versus Hertzian equations.
+</P>
+<P>The Hookean model is one where the normal push-back force for two
 overlapping particles is a linear function of the overlap distance.
 Thus the specified Kn is in units of (force/distance).  Note that this
 push-back force is independent of absolute particle size (in the
@@ -227,8 +113,9 @@ monodisperse case) and of the relative sizes of the two particles (in
 the polydisperse case).  This model also applies to the other terms in
 the force equation so that the specified gamma_n is in units of
 (1/time), Kt is in units of (force/distance), and gamma_t is in units
-of (1/time).</p>
-<p>The Hertzian model is one where the normal push-back force for two
+of (1/time).
+</P>
+<P>The Hertzian model is one where the normal push-back force for two
 overlapping particles is proportional to the area of overlap of the
 two particles, and is thus a non-linear function of overlap distance.
 Thus Kn has units of force per area and is thus specified in units of
@@ -237,24 +124,25 @@ and relative size (polydispersity) are captured in the radii-dependent
 pre-factors.  When these pre-factors are carried through to the other
 terms in the force equation it means that the specified gamma_n is in
 units of (1/(time*distance)), Kt is in units of (pressure), and
-gamma_t is in units of (1/(time*distance)).</p>
-<p>Note that in the Hookean case, Kn can be thought of as a linear spring
+gamma_t is in units of (1/(time*distance)).
+</P>
+<P>Note that in the Hookean case, Kn can be thought of as a linear spring
 constant with units of force/distance.  In the Hertzian case, Kn is
 like a non-linear spring constant with units of force/area or
-pressure, and as shown in the <a class="reference internal" href="#zhang"><span>(Zhang)</span></a> paper, Kn = 4G /
+pressure, and as shown in the <A HREF = "#Zhang">(Zhang)</A> paper, Kn = 4G /
 (3(1-nu)) where nu = the Poisson ratio, G = shear modulus = E /
-(2(1+nu)), and E = Young&#8217;s modulus.  Similarly, Kt = 4G / (2-nu).
+(2(1+nu)), and E = Young's modulus.  Similarly, Kt = 4G / (2-nu).
 (NOTE: in an earlier version of the manual, we incorrectly stated that
-Kt = 8G / (2-nu).)</p>
-<p>Thus in the Hertzian case Kn and Kt can be set to values that
+Kt = 8G / (2-nu).)
+</P>
+<P>Thus in the Hertzian case Kn and Kt can be set to values that
 corresponds to properties of the material being modeled.  This is also
 true in the Hookean case, except that a spring constant must be chosen
 that is appropriate for the absolute size of particles in the model.
 Since relative particle sizes are not accounted for, the Hookean
-styles may not be a suitable model for polydisperse systems.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">In versions of LAMMPS before 9Jan09, the equation for
+styles may not be a suitable model for polydisperse systems.
+</P>
+<P>IMPORTANT NOTE: In versions of LAMMPS before 9Jan09, the equation for
 Hertzian interactions did not include the sqrt(RiRj/Ri+Rj) term and
 thus was not as accurate for polydisperse systems.  For monodisperse
 systems, sqrt(RiRj/Ri+Rj) is a constant factor that effectively scales
@@ -263,163 +151,129 @@ values of these 4 coefficients appropriately in the current code to
 reproduce the results of a previous Hertzian monodisperse calculation.
 For example, for the common case of a monodisperse system with
 particles of diameter 1, all 4 of these coefficients should now be set
-2x larger than they were previously.</p>
-</div>
-<p>Xmu is also specified in the pair_style command and is the upper limit
+2x larger than they were previously.
+</P>
+<P>Xmu is also specified in the pair_style command and is the upper limit
 of the tangential force through the Coulomb criterion Ft = xmu*Fn,
 where Ft and Fn are the total tangential and normal force components
 in the formulas above.  Thus in the Hookean case, the tangential force
 between 2 particles grows according to a tangential spring and
 dash-pot model until Ft/Fn = xmu and is then held at Ft = Fn*xmu until
 the particles lose contact.  In the Hertzian case, a similar analogy
-holds, though the spring is no longer linear.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Normally, xmu should be specified as a fractional
+holds, though the spring is no longer linear.
+</P>
+<P>IMPORTANT NOTE: Normally, xmu should be specified as a fractional
 value between 0.0 and 1.0, however LAMMPS allows large values (up to
 1.0e4) to allow for modeling of systems which can sustain very large
-tangential forces.</p>
-</div>
-<p>For granular styles there are no additional coefficients to set for
-each pair of atom types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command.
+tangential forces.
+</P>
+<P>For granular styles there are no additional coefficients to set for
+each pair of atom types via the <A HREF = "pair_coeff.html">pair_coeff</A> command.
 All settings are global and are made via the pair_style command.
-However you must still use the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> for all
-pairs of granular atom types.  For example the command</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff * *
-</pre></div>
-</div>
-<p>should be used if all atoms in the simulation interact via a granular
+However you must still use the <A HREF = "pair_coeff.html">pair_coeff</A> for all
+pairs of granular atom types.  For example the command
+</P>
+<PRE>pair_coeff * * 
+</PRE>
+<P>should be used if all atoms in the simulation interact via a granular
 potential (i.e. one of the pair styles above is used).  If a granular
-potential is used as a sub-style of <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a>, then specific atom types can be used in the
+potential is used as a sub-style of <A HREF = "pair_hybrid.html">pair_style
+hybrid</A>, then specific atom types can be used in the
 pair_coeff command to determine which atoms interact via a granular
-potential.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+potential.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> mix, shift, table, and tail options
-are not relevant for granular pair styles.</p>
-<p>These pair styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so a pair_style command does not need to be
-specified in an input script that reads a restart file.</p>
-<p>These pair styles can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-<p>The single() function of these pair styles returns 0.0 for the energy
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> mix, shift, table, and tail options
+are not relevant for granular pair styles.
+</P>
+<P>These pair styles write their information to <A HREF = "restart.html">binary restart
+files</A>, so a pair_style command does not need to be
+specified in an input script that reads a restart file.
+</P>
+<P>These pair styles can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  They do not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<P>The single() function of these pair styles returns 0.0 for the energy
 of a pairwise interaction, since energy is not conserved in these
 dissipative potentials.  It also returns only the normal component of
 the pairwise interaction force.  However, the single() function also
 calculates 4 extra pairwise quantities.  The first 3 are the
 components of the tangential force between particles I and J, acting
-on particle I.  <em>P4</em> is the magnitude of this tangential force.  These
-extra quantites can be accessed by the <a class="reference internal" href="compute_pair_local.html"><em>compute pair/local</em></a> command, as <em>p1</em>, <em>p2</em>, <em>p3</em>,
-<em>p4</em>.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-<p>All the granular pair styles are part of the GRANULAR package.  It is
-only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>These pair styles require that atoms store torque and angular velocity
-(omega) as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style</em></a>.  They also
-require a per-particle radius is stored.  The <em>sphere</em> atom style does
-all of this.</p>
-<p>This pair style requires you to use the <a class="reference internal" href="comm_modify.html"><em>comm_modify vel yes</em></a> command so that velocites are stored by ghost
-atoms.</p>
-<p>These pair styles will not restart exactly when using the
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command, though they should provide
+on particle I.  <I>P4</I> is the magnitude of this tangential force.  These
+extra quantites can be accessed by the <A HREF = "compute_pair_local.html">compute
+pair/local</A> command, as <I>p1</I>, <I>p2</I>, <I>p3</I>,
+<I>p4</I>.
+</P>
+<HR>
+
+<P><B>Restrictions:</B> none
+</P>
+<P>All the granular pair styles are part of the GRANULAR package.  It is
+only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>These pair styles require that atoms store torque and angular velocity
+(omega) as defined by the <A HREF = "atom_style.html">atom_style</A>.  They also
+require a per-particle radius is stored.  The <I>sphere</I> atom style does
+all of this.
+</P>
+<P>This pair style requires you to use the <A HREF = "comm_modify.html">comm_modify vel
+yes</A> command so that velocites are stored by ghost
+atoms.
+</P>
+<P>These pair styles will not restart exactly when using the
+<A HREF = "read_restart.html">read_restart</A> command, though they should provide
 statistically similar results.  This is because the forces they
 compute depend on atom velocities.  See the
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for more details.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="brilliantov"><strong>(Brilliantov)</strong> Brilliantov, Spahn, Hertzsch, Poschel, Phys Rev E, 53,
-p 5382-5392 (1996).</p>
-<p id="silbert"><strong>(Silbert)</strong> Silbert, Ertas, Grest, Halsey, Levine, Plimpton, Phys Rev
-E, 64, p 051302 (2001).</p>
-<p id="zhang"><strong>(Zhang)</strong> Zhang and Makse, Phys Rev E, 72, p 011301 (2005).</p>
-</div>
-</div>
+<A HREF = "read_restart.html">read_restart</A> command for more details.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Brilliantov"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Brilliantov)</B> Brilliantov, Spahn, Hertzsch, Poschel, Phys Rev E, 53,
+p 5382-5392 (1996).
+</P>
+<A NAME = "Silbert"></A>
 
-  <hr/>
+<P><B>(Silbert)</B> Silbert, Ertas, Grest, Halsey, Levine, Plimpton, Phys Rev
+E, 64, p 051302 (2001).
+</P>
+<A NAME = "Zhang"></A>
 
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+<P><B>(Zhang)</B> Zhang and Makse, Phys Rev E, 72, p 011301 (2005).
+</P>
+</HTML>
diff --git a/doc/pair_gromacs.html b/doc/pair_gromacs.html
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@@ -1,337 +1,170 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="pair-style-lj-gromacs-command">
-<span id="index-0"></span><h1>pair_style lj/gromacs command<a class="headerlink" href="#pair-style-lj-gromacs-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-gromacs-cuda-command">
-<h1>pair_style lj/gromacs/cuda command<a class="headerlink" href="#pair-style-lj-gromacs-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-gromacs-gpu-command">
-<h1>pair_style lj/gromacs/gpu command<a class="headerlink" href="#pair-style-lj-gromacs-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-gromacs-omp-command">
-<h1>pair_style lj/gromacs/omp command<a class="headerlink" href="#pair-style-lj-gromacs-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-gromacs-coul-gromacs-command">
-<h1>pair_style lj/gromacs/coul/gromacs command<a class="headerlink" href="#pair-style-lj-gromacs-coul-gromacs-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-gromacs-coul-gromacs-cuda-command">
-<h1>pair_style lj/gromacs/coul/gromacs/cuda command<a class="headerlink" href="#pair-style-lj-gromacs-coul-gromacs-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-gromacs-coul-gromacs-omp-command">
-<h1>pair_style lj/gromacs/coul/gromacs/omp command<a class="headerlink" href="#pair-style-lj-gromacs-coul-gromacs-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style style args
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>lj/gromacs</em> or <em>lj/gromacs/coul/gromacs</em></li>
-<li>args = list of arguments for a particular style</li>
-</ul>
-<pre class="literal-block">
-<em>lj/gromacs</em> args = inner outer
+
+
+<HR>
+
+<H3>pair_style lj/gromacs command 
+</H3>
+<H3>pair_style lj/gromacs/cuda command 
+</H3>
+<H3>pair_style lj/gromacs/gpu command 
+</H3>
+<H3>pair_style lj/gromacs/omp command 
+</H3>
+<H3>pair_style lj/gromacs/coul/gromacs command 
+</H3>
+<H3>pair_style lj/gromacs/coul/gromacs/cuda command 
+</H3>
+<H3>pair_style lj/gromacs/coul/gromacs/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style style args 
+</PRE>
+<UL><LI>style = <I>lj/gromacs</I> or <I>lj/gromacs/coul/gromacs</I>
+<LI>args = list of arguments for a particular style 
+</UL>
+<PRE>  <I>lj/gromacs</I> args = inner outer
     inner, outer = global switching cutoffs for Lennard Jones
-  <em>lj/gromacs/coul/gromacs</em> args = inner outer (inner2) (outer2)
+  <I>lj/gromacs/coul/gromacs</I> args = inner outer (inner2) (outer2)
     inner, outer = global switching cutoffs for Lennard Jones (and Coulombic if only 2 args)
-    inner2, outer2 = global switching cutoffs for Coulombic (optional)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/gromacs 9.0 12.0
+    inner2, outer2 = global switching cutoffs for Coulombic (optional) 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style lj/gromacs 9.0 12.0
 pair_coeff * * 100.0 2.0
-pair_coeff 2 2 100.0 2.0 8.0 10.0
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/gromacs/coul/gromacs 9.0 12.0
+pair_coeff 2 2 100.0 2.0 8.0 10.0 
+</PRE>
+<PRE>pair_style lj/gromacs/coul/gromacs 9.0 12.0
 pair_style lj/gromacs/coul/gromacs 8.0 10.0 7.0 9.0
-pair_coeff * * 100.0 2.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>lj/gromacs</em> styles compute shifted LJ and Coulombic interactions
+pair_coeff * * 100.0 2.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>lj/gromacs</I> styles compute shifted LJ and Coulombic interactions 
 with an additional switching function S(r) that ramps the energy and force
 smoothly to zero between an inner and outer cutoff.  It is a commonly
-used potential in the <a class="reference external" href="http://www.gromacs.org">GROMACS</a> MD code and for
-the coarse-grained models of <a class="reference internal" href="#marrink"><span>(Marrink)</span></a>.</p>
-<img alt="_images/pair_gromacs.jpg" class="align-center" src="_images/pair_gromacs.jpg" />
-<p>r1 is the inner cutoff; rc is the outer cutoff.  The coefficients A, B,
-and C are computed by LAMMPS to perform the shifting and smoothing.
+used potential in the <A HREF = "http://www.gromacs.org">GROMACS</A> MD code and for
+the coarse-grained models of <A HREF = "#Marrink">(Marrink)</A>.
+</P>
+<CENTER><IMG SRC = "Eqs/pair_gromacs.jpg">
+</CENTER>
+<P>r1 is the inner cutoff; rc is the outer cutoff.  The coefficients A, B, 
+and C are computed by LAMMPS to perform the shifting and smoothing.  
 The function
 S(r) is actually applied once to each term of the LJ formula and once
 to the Coulombic formula, so there are 2 or 3 sets of A,B,C coefficients
 depending on which pair_style is used.  The boundary conditions
-applied to the smoothing function are as follows: S&#8217;(r1) = S&#8217;&#8216;(r1) = 0,
-S(rc) = -E(rc), S&#8217;(rc) = -E&#8217;(rc), and S&#8217;&#8216;(rc) = -E&#8217;&#8216;(rc),
+applied to the smoothing function are as follows: S'(r1) = S''(r1) = 0,
+S(rc) = -E(rc), S'(rc) = -E'(rc), and S''(rc) = -E''(rc), 
 where E(r) is the corresponding term
 in the LJ or Coulombic potential energy function.
-Single and double primes denote first and second
-derivatives with respect to r, respectively.</p>
-<p>The inner and outer cutoff for the LJ and Coulombic terms can be the
+Single and double primes denote first and second 
+derivatives with respect to r, respectively. 
+</P>
+<P>The inner and outer cutoff for the LJ and Coulombic terms can be the
 same or different depending on whether 2 or 4 arguments are used in
-the pair_style command.  The inner LJ cutoff must be &gt; 0, but the
-inner Coulombic cutoff can be &gt;= 0.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+the pair_style command.  The inner LJ cutoff must be > 0, but the
+inner Coulombic cutoff can be >= 0.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands, or by mixing as described below:</p>
-<ul class="simple">
-<li>epsilon (energy units)</li>
-<li>sigma (distance units)</li>
-<li>inner (distance units)</li>
-<li>outer (distance units)</li>
-</ul>
-<p>Note that sigma is defined in the LJ formula as the zero-crossing
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands, or by mixing as described below:
+</P>
+<UL><LI>epsilon (energy units)
+<LI>sigma (distance units)
+<LI>inner (distance units)
+<LI>outer (distance units) 
+</UL>
+<P>Note that sigma is defined in the LJ formula as the zero-crossing
 distance for the potential, not as the energy minimum at 2^(1/6)
-sigma.</p>
-<p>The last 2 coefficients are optional inner and outer cutoffs for style
-<em>lj/gromacs</em>.  If not specified, the global <em>inner</em> and <em>outer</em> values
-are used.</p>
-<p>The last 2 coefficients cannot be used with style
-<em>lj/gromacs/coul/gromacs</em> because this force field does not allow
+sigma.
+</P>
+<P>The last 2 coefficients are optional inner and outer cutoffs for style
+<I>lj/gromacs</I>.  If not specified, the global <I>inner</I> and <I>outer</I> values
+are used.
+</P>
+<P>The last 2 coefficients cannot be used with style
+<I>lj/gromacs/coul/gromacs</I> because this force field does not allow
 varying cutoffs for individual atom pairs; all pairs use the global
-cutoff(s) specified in the pair_style command.</p>
-<hr class="docutils" />
-<p>Styles <em>intel</em>, <em>kk</em>, with a <em>cuda</em>, <em>gpu</em>, <em>omp</em>, or <em>opt</em> suffix are
+cutoff(s) specified in the pair_style command.
+</P>
+<HR>
+
+<P>Styles <I>intel</I>, <I>kk</I>, with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distance for all of the lj/cut pair styles can be mixed.
-The default mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command
-for details.</p>
-<p>None of the GROMACS pair styles support the
-<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option, since the Lennard-Jones
+The default mix value is <I>geometric</I>.  See the "pair_modify" command
+for details.
+</P>
+<P>None of the GROMACS pair styles support the
+<A HREF = "pair_modify.html">pair_modify</A> shift option, since the Lennard-Jones
 portion of the pair interaction is already smoothed to 0.0 at the
-cutoff.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
-for this pair style.</p>
-<p>None of the GROMACS pair styles support the
-<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> tail option for adding long-range tail
+cutoff.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
+for this pair style.
+</P>
+<P>None of the GROMACS pair styles support the
+<A HREF = "pair_modify.html">pair_modify</A> tail option for adding long-range tail
 corrections to energy and pressure, since there are no corrections for
-a potential that goes to 0.0 at the cutoff.</p>
-<p>All of the GROMACS pair styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do
-not need to be specified in an input script that reads a restart file.</p>
-<p>All of the GROMACS pair styles can only be used via the <em>pair</em>
-keyword of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not
-support the <em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="marrink"><strong>(Marrink)</strong> Marrink, de Vries, Mark, J Phys Chem B, 108, 750-760 (2004).</p>
-</div>
-</div>
+a potential that goes to 0.0 at the cutoff.
+</P>
+<P>All of the GROMACS pair styles write their information to <A HREF = "restart.html">binary
+restart files</A>, so pair_style and pair_coeff commands do
+not need to be specified in an input script that reads a restart file.
+</P>
+<P>All of the GROMACS pair styles can only be used via the <I>pair</I>
+keyword of the <A HREF = "run_style.html">run_style respa</A> command.  They do not
+support the <I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
 
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
-           </div>
-          </div>
-          <footer>
-  
+<A NAME = "Marrink"></A>
 
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-  
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-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
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-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
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-    <script type="text/javascript" src="_static/js/theme.js"></script>
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\ No newline at end of file
+<P><B>(Marrink)</B> Marrink, de Vries, Mark, J Phys Chem B, 108, 750-760 (2004).
+</P>
+</HTML>
diff --git a/doc/pair_hbond_dreiding.html b/doc/pair_hbond_dreiding.html
index 535f191bae..617d0fa3fa 100644
--- a/doc/pair_hbond_dreiding.html
+++ b/doc/pair_hbond_dreiding.html
@@ -1,237 +1,114 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="pair-style-hbond-dreiding-lj-command">
-<span id="index-0"></span><h1>pair_style hbond/dreiding/lj command<a class="headerlink" href="#pair-style-hbond-dreiding-lj-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-hbond-dreiding-lj-omp-command">
-<h1>pair_style hbond/dreiding/lj/omp command<a class="headerlink" href="#pair-style-hbond-dreiding-lj-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-hbond-dreiding-morse-command">
-<h1>pair_style hbond/dreiding/morse command<a class="headerlink" href="#pair-style-hbond-dreiding-morse-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-hbond-dreiding-morse-omp-command">
-<h1>pair_style hbond/dreiding/morse/omp command<a class="headerlink" href="#pair-style-hbond-dreiding-morse-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style style N inner_distance_cutoff outer_distance_cutoff angle_cutof
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>hbond/dreiding/lj</em> or <em>hbond/dreiding/morse</em></li>
-<li>n = cosine angle periodicity</li>
-<li>inner_distance_cutoff = global inner cutoff for Donor-Acceptor interactions (distance units)</li>
-<li>outer_distance_cutoff = global cutoff for Donor-Acceptor interactions (distance units)</li>
-<li>angle_cutoff = global angle cutoff for Acceptor-Hydrogen-Donor</li>
-<li>interactions (degrees)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid/overlay lj/cut 10.0 hbond/dreiding/lj 4 9.0 11.0 90
-pair_coeff 1 2 hbond/dreiding/lj 3 i 9.5 2.75 4 9.0 11.0 90.0
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid/overlay lj/cut 10.0 hbond/dreiding/morse 2 9.0 11.0 90
-pair_coeff 1 2 hbond/dreiding/morse 3 i 3.88 1.7241379 2.9 2 9 11 90
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>hbond/dreiding</em> styles compute the Acceptor-Hydrogen-Donor (AHD)
+
+
+<HR>
+
+<H3>pair_style hbond/dreiding/lj command 
+</H3>
+<H3>pair_style hbond/dreiding/lj/omp command 
+</H3>
+<H3>pair_style hbond/dreiding/morse command 
+</H3>
+<H3>pair_style hbond/dreiding/morse/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style style N inner_distance_cutoff outer_distance_cutoff angle_cutof 
+</PRE>
+<UL><LI>style = <I>hbond/dreiding/lj</I> or <I>hbond/dreiding/morse</I> 
+<LI>n = cosine angle periodicity
+<LI>inner_distance_cutoff = global inner cutoff for Donor-Acceptor interactions (distance units)
+<LI>outer_distance_cutoff = global cutoff for Donor-Acceptor interactions (distance units)
+<LI>angle_cutoff = global angle cutoff for Acceptor-Hydrogen-Donor
+<LI>interactions (degrees) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style hybrid/overlay lj/cut 10.0 hbond/dreiding/lj 4 9.0 11.0 90
+pair_coeff 1 2 hbond/dreiding/lj 3 i 9.5 2.75 4 9.0 11.0 90.0 
+</PRE>
+<PRE>pair_style hybrid/overlay lj/cut 10.0 hbond/dreiding/morse 2 9.0 11.0 90
+pair_coeff 1 2 hbond/dreiding/morse 3 i 3.88 1.7241379 2.9 2 9 11 90 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>hbond/dreiding</I> styles compute the Acceptor-Hydrogen-Donor (AHD)
 3-body hydrogen bond interaction for the
-<a class="reference internal" href="Section_howto.html#howto-4"><span>DREIDING</span></a> force field, given by:</p>
-<img alt="_images/pair_hbond_dreiding.jpg" class="align-center" src="_images/pair_hbond_dreiding.jpg" />
-<p>where Rin is the inner spline distance cutoff, Rout is the outer
+<A HREF = "Section_howto.html#howto_4">DREIDING</A> force field, given by:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_hbond_dreiding.jpg">
+</CENTER>
+<P>where Rin is the inner spline distance cutoff, Rout is the outer
 distance cutoff, theta_c is the angle cutoff, and n is the cosine
-periodicity.</p>
-<p>Here, <em>r</em> is the radial distance between the donor (D) and acceptor
-(A) atoms and <em>theta</em> is the bond angle between the acceptor, the
-hydrogen (H) and the donor atoms:</p>
-<img alt="_images/dreiding_hbond.jpg" class="align-center" src="_images/dreiding_hbond.jpg" />
-<p>These 3-body interactions can be defined for pairs of acceptor and
+periodicity.
+</P>
+<P>Here, <I>r</I> is the radial distance between the donor (D) and acceptor
+(A) atoms and <I>theta</I> is the bond angle between the acceptor, the
+hydrogen (H) and the donor atoms:
+</P>
+<CENTER><IMG SRC = "Eqs/dreiding_hbond.jpg">
+</CENTER>
+<P>These 3-body interactions can be defined for pairs of acceptor and
 donor atoms, based on atom types.  For each donor/acceptor atom pair,
 the 3rd atom in the interaction is a hydrogen permanently bonded to
 the donor atom, e.g. in a bond list read in from a data file via the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command.  The atom types of possible
+<A HREF = "read_data.html">read_data</A> command.  The atom types of possible
 hydrogen atoms for each donor/acceptor type pair are specified by the
-<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command (see below).</p>
-<p>Style <em>hbond/dreiding/lj</em> is the original DREIDING potential of
-<a class="reference internal" href="special_bonds.html#mayo"><span>(Mayo)</span></a>.  It uses a LJ 12/10 functional for the Donor-Acceptor
-interactions. To match the results in the original paper, use n = 4.</p>
-<p>Style <em>hbond/dreiding/morse</em> is an improved version using a Morse
-potential for the Donor-Acceptor interactions. <a class="reference internal" href="#liu"><span>(Liu)</span></a> showed
+<A HREF = "pair_coeff.html">pair_coeff</A> command (see below).
+</P>
+<P>Style <I>hbond/dreiding/lj</I> is the original DREIDING potential of
+<A HREF = "#Mayo">(Mayo)</A>.  It uses a LJ 12/10 functional for the Donor-Acceptor
+interactions. To match the results in the original paper, use n = 4.
+</P>
+<P>Style <I>hbond/dreiding/morse</I> is an improved version using a Morse
+potential for the Donor-Acceptor interactions. <A HREF = "#Liu">(Liu)</A> showed
 that the Morse form gives improved results for Dendrimer simulations,
-when n = 2.</p>
-<p>See this <a class="reference internal" href="Section_howto.html#howto-4"><span>howto section</span></a> of the manual for
-more information on the DREIDING forcefield.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Because the Dreiding hydrogen bond potential is only
+when n = 2.
+</P>
+<P>See this <A HREF = "Section_howto.html#howto_4">howto section</A> of the manual for
+more information on the DREIDING forcefield.
+</P>
+<P>IMPORTANT NOTE: Because the Dreiding hydrogen bond potential is only
 one portion of an overall force field which typically includes other
 pairwise interactions, it is common to use it as a sub-style in a
-<a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid/overlay</em></a> command, where another
+<A HREF = "pair_hybrid.html">pair_style hybrid/overlay</A> command, where another
 pair style provides the repulsive core interaction between pairs of
-atoms, e.g. a 1/r^12 Lennard-Jones repulsion.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">When using the hbond/dreiding pair styles with
-<a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid/overlay</em></a>, you should explicitly
+atoms, e.g. a 1/r^12 Lennard-Jones repulsion.
+</P>
+<P>IMPORTANT NOTE: When using the hbond/dreiding pair styles with
+<A HREF = "pair_hybrid.html">pair_style hybrid/overlay</A>, you should explicitly
 define pair interactions between the donor atom and acceptor atoms,
 (as well as between these atoms and ALL other atoms in your system).
-Whenever <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid/overlay</em></a> is used,
+Whenever <A HREF = "pair_hybrid.html">pair_style hybrid/overlay</A> is used,
 ordinary mixing rules are not applied to atoms like the donor and
 acceptor atoms because they are typically referenced in multiple pair
 styles.  Neglecting to do this can cause difficult-to-detect physics
-problems.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">In the original Dreiding force field paper 1-4
+problems.
+</P>
+<P>IMPORTANT NOTE: In the original Dreiding force field paper 1-4
 non-bonded interactions ARE allowed.  If this is desired for your
-model, use the special_bonds command (e.g. &#8220;special_bonds lj 0.0 0.0
-1.0&#8221;) to turn these interactions on.</p>
-</div>
-<hr class="docutils" />
-<p>The following coefficients must be defined for pairs of eligible
-donor/acceptor types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as
-in the examples above.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Unlike other pair styles and their associated
-<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> commands, you do not need to specify
+model, use the special_bonds command (e.g. "special_bonds lj 0.0 0.0
+1.0") to turn these interactions on.
+</P>
+<HR>
+
+<P>The following coefficients must be defined for pairs of eligible
+donor/acceptor types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as
+in the examples above.
+</P>
+<P>IMPORTANT NOTE: Unlike other pair styles and their associated
+<A HREF = "pair_coeff.html">pair_coeff</A> commands, you do not need to specify
 pair_coeff settings for all possible I,J type pairs.  Only I,J type
 pairs for atoms which act as joint donors/acceptors need to be
-specified; all other type pairs are assumed to be inactive.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">A <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command can be
+specified; all other type pairs are assumed to be inactive.
+</P>
+<P>IMPORTANT NOTE: A <A HREF = "pair_coeff.html">pair_coeff</A> command can be
 speficied multiple times for the same donor/acceptor type pair.  This
 enables multiple hydrogen types to be assigned to the same
 donor/acceptor type pair.  For other pair_styles, if the pair_coeff
@@ -239,177 +116,140 @@ command is re-used for the same I.J type pair, the settings for that
 type pair are overwritten.  For the hydrogen bond potentials this is
 not the case; the settings are cummulative.  This means the only way
 to turn off a previous setting, is to re-use the pair_style command
-and start over.</p>
-</div>
-<p>For the <em>hbond/dreiding/lj</em> style the list of coefficients is as
-follows:</p>
-<ul class="simple">
-<li>K = hydrogen atom type = 1 to Ntypes</li>
-<li>donor flag = <em>i</em> or <em>j</em></li>
-<li>epsilon (energy units)</li>
-<li>sigma (distance units)</li>
-<li>n = exponent in formula above</li>
-<li>distance cutoff Rin (distance units)</li>
-<li>distance cutoff Rout (distance units)</li>
-<li>angle cutoff (degrees)</li>
-</ul>
-<p>For the <em>hbond/dreiding/morse</em> style the list of coefficients is as
-follows:</p>
-<ul class="simple">
-<li>K = hydrogen atom type = 1 to Ntypes</li>
-<li>donor flag = <em>i</em> or <em>j</em></li>
-<li>D0 (energy units)</li>
-<li>alpha (1/distance units)</li>
-<li>r0 (distance units)</li>
-<li>n = exponent in formula above</li>
-<li>distance cutoff Rin (distance units)</li>
-<li>distance cutoff Rout (distance units)</li>
-<li>angle cutoff (degrees)</li>
-</ul>
-<p>A single hydrogen atom type K can be specified, or a wild-card
+and start over.
+</P>
+<P>For the <I>hbond/dreiding/lj</I> style the list of coefficients is as
+follows:
+</P>
+<UL><LI>K = hydrogen atom type = 1 to Ntypes
+<LI>donor flag = <I>i</I> or <I>j</I>
+<LI>epsilon (energy units)
+<LI>sigma (distance units)
+<LI>n = exponent in formula above
+<LI>distance cutoff Rin (distance units)
+<LI>distance cutoff Rout (distance units)
+<LI>angle cutoff (degrees) 
+</UL>
+<P>For the <I>hbond/dreiding/morse</I> style the list of coefficients is as
+follows:
+</P>
+<UL><LI>K = hydrogen atom type = 1 to Ntypes
+<LI>donor flag = <I>i</I> or <I>j</I>
+<LI>D0 (energy units)
+<LI>alpha (1/distance units)
+<LI>r0 (distance units)
+<LI>n = exponent in formula above
+<LI>distance cutoff Rin (distance units)
+<LI>distance cutoff Rout (distance units)
+<LI>angle cutoff (degrees) 
+</UL>
+<P>A single hydrogen atom type K can be specified, or a wild-card
 asterisk can be used in place of or in conjunction with the K
 arguments to select multiple types as hydrogens.  This takes the form
-&#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  See the <a class="reference external" href="pair_coeff">pair_coeff</a> command
-doc page for details.</p>
-<p>If the donor flag is <em>i</em>, then the atom of type I in the pair_coeff
+"*" or "*n" or "n*" or "m*n".  See the <A HREF = "pair_coeff">pair_coeff</A> command
+doc page for details.
+</P>
+<P>If the donor flag is <I>i</I>, then the atom of type I in the pair_coeff
 command is treated as the donor, and J is the acceptor.  If the donor
-flag is <em>j</em>, then the atom of type J in the pair_coeff command is
+flag is <I>j</I>, then the atom of type J in the pair_coeff command is
 treated as the donor and I is the donor.  This option is required
-because the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command requires that I &lt;= J.</p>
-<p>Epsilon and sigma are settings for the hydrogen bond potential based
+because the <A HREF = "pair_coeff.html">pair_coeff</A> command requires that I <= J.
+</P>
+<P>Epsilon and sigma are settings for the hydrogen bond potential based
 on a Lennard-Jones functional form.  Note that sigma is defined as the
 zero-crossing distance for the potential, not as the energy minimum at
-2^(1/6) sigma.</p>
-<p>D0 and alpha and r0 are settings for the hydrogen bond potential based
-on a Morse functional form.</p>
-<p>The last 3 coefficients for both styles are optional.  If not
+2^(1/6) sigma.
+</P>
+<P>D0 and alpha and r0 are settings for the hydrogen bond potential based
+on a Morse functional form.
+</P>
+<P>The last 3 coefficients for both styles are optional.  If not
 specified, the global n, distance cutoff, and angle cutoff specified
 in the pair_style command are used.  If you wish to only override the
 2nd or 3rd optional parameter, you must also specify the preceding
-optional parameters.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+optional parameters.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>These pair styles do not support mixing. You must explicitly identify
-each donor/acceptor type pair.</p>
-<p>These styles do not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
-option for the energy of the interactions.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant for
-these pair styles.</p>
-<p>These pair styles do not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>These pair styles do not support mixing. You must explicitly identify
+each donor/acceptor type pair.
+</P>
+<P>These styles do not support the <A HREF = "pair_modify.html">pair_modify</A> shift
+option for the energy of the interactions.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant for
+these pair styles.
+</P>
+<P>These pair styles do not support the <A HREF = "pair_modify.html">pair_modify</A>
 tail option for adding long-range tail corrections to energy and
-pressure.</p>
-<p>These pair styles do not write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands need to be
-re-specified in an input script that reads a restart file.</p>
-<p>These pair styles can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-<p>These pair styles tally a count of how many hydrogen bonding
+pressure.
+</P>
+<P>These pair styles do not write their information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands need to be
+re-specified in an input script that reads a restart file.
+</P>
+<P>These pair styles can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  They do not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<P>These pair styles tally a count of how many hydrogen bonding
 interactions they calculate each timestep and the hbond energy.  These
-quantities can be accessed via the <a class="reference internal" href="compute_pair.html"><em>compute pair</em></a>
-command as a vector of values of length 2.</p>
-<p>To print these quantities to the log file (with a descriptive column
-heading) the following commands could be included in an input script:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute hb all pair hbond/dreiding/lj
+quantities can be accessed via the <A HREF = "compute_pair.html">compute pair</A>
+command as a vector of values of length 2.
+</P>
+<P>To print these quantities to the log file (with a descriptive column
+heading) the following commands could be included in an input script:
+</P>
+<PRE>compute hb all pair hbond/dreiding/lj
 variable n_hbond equal c_hb[1] #number hbonds
 variable E_hbond equal c_hb[2] #hbond energy
-thermo_style custom step temp epair v_E_hbond
-</pre></div>
-</div>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="mayo"><strong>(Mayo)</strong> Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909
-(1990).</p>
-<p id="liu"><strong>(Liu)</strong> Liu, Bryantsev, Diallo, Goddard III, J. Am. Chem. Soc 131 (8)
-2798 (2009)</p>
-</div>
-</div>
+thermo_style custom step temp epair v_E_hbond 
+</PRE>
+<HR>
 
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
-           </div>
-          </div>
-          <footer>
-  
+<A NAME = "Mayo"></A>
 
-  <hr/>
+<P><B>(Mayo)</B> Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909
+(1990).
+</P>
+<A NAME = "Liu"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
-</footer>
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-
-  </div>
-  
-
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-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
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-            FILE_SUFFIX:'.html',
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-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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\ No newline at end of file
+<P><B>(Liu)</B> Liu, Bryantsev, Diallo, Goddard III, J. Am. Chem. Soc 131 (8)
+2798 (2009)
+</P>
+</HTML>
diff --git a/doc/pair_hybrid.html b/doc/pair_hybrid.html
index 2bfb4a9927..0403530f02 100644
--- a/doc/pair_hybrid.html
+++ b/doc/pair_hybrid.html
@@ -1,259 +1,140 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="pair-style-hybrid-command">
-<span id="index-0"></span><h1>pair_style hybrid command<a class="headerlink" href="#pair-style-hybrid-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-hybrid-omp-command">
-<h1>pair_style hybrid/omp command<a class="headerlink" href="#pair-style-hybrid-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-hybrid-overlay-command">
-<h1>pair_style hybrid/overlay command<a class="headerlink" href="#pair-style-hybrid-overlay-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-hybrid-overlay-omp-command">
-<h1>pair_style hybrid/overlay/omp command<a class="headerlink" href="#pair-style-hybrid-overlay-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid style1 args style2 args ...
-pair_style hybrid/overlay style1 args style2 args ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>style1,style2 = list of one or more pair styles and their arguments</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid lj/cut/coul/cut 10.0 eam lj/cut 5.0
+
+
+<HR>
+
+<H3>pair_style hybrid command 
+</H3>
+<H3>pair_style hybrid/omp command 
+</H3>
+<H3>pair_style hybrid/overlay command 
+</H3>
+<H3>pair_style hybrid/overlay/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style hybrid style1 args style2 args ...
+pair_style hybrid/overlay style1 args style2 args ... 
+</PRE>
+<UL><LI>style1,style2 = list of one or more pair styles and their arguments 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style hybrid lj/cut/coul/cut 10.0 eam lj/cut 5.0
 pair_coeff 1*2 1*2 eam niu3
 pair_coeff 3 3 lj/cut/coul/cut 1.0 1.0
-pair_coeff 1*2 3 lj/cut 0.5 1.2
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid/overlay lj/cut 2.5 coul/long 2.0
+pair_coeff 1*2 3 lj/cut 0.5 1.2 
+</PRE>
+<PRE>pair_style hybrid/overlay lj/cut 2.5 coul/long 2.0
 pair_coeff * * lj/cut 1.0 1.0
-pair_coeff * * coul/long
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>hybrid</em> and <em>hybrid/overlay</em> styles enable the use of multiple
-pair styles in one simulation.  With the <em>hybrid</em> style, exactly one
+pair_coeff * * coul/long 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>hybrid</I> and <I>hybrid/overlay</I> styles enable the use of multiple
+pair styles in one simulation.  With the <I>hybrid</I> style, exactly one
 pair style is assigned to each pair of atom types.  With the
-<em>hybrid/overlay</em> style, one or more pair styles can be assigned to
+<I>hybrid/overlay</I> style, one or more pair styles can be assigned to
 each pair of atom types.  The assignment of pair styles to type pairs
-is made via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command.</p>
-<p>Here are two examples of hybrid simulations.  The <em>hybrid</em> style could
+is made via the <A HREF = "pair_coeff.html">pair_coeff</A> command.
+</P>
+<P>Here are two examples of hybrid simulations.  The <I>hybrid</I> style could
 be used for a simulation of a metal droplet on a LJ surface.  The
-metal atoms interact with each other via an <em>eam</em> potential, the
-surface atoms interact with each other via a <em>lj/cut</em> potential, and
-the metal/surface interaction is also computed via a <em>lj/cut</em>
-potential.  The <em>hybrid/overlay</em> style could be used as in the 2nd
+metal atoms interact with each other via an <I>eam</I> potential, the
+surface atoms interact with each other via a <I>lj/cut</I> potential, and
+the metal/surface interaction is also computed via a <I>lj/cut</I>
+potential.  The <I>hybrid/overlay</I> style could be used as in the 2nd
 example above, where multiple potentials are superposed in an additive
 fashion to compute the interaction between atoms.  In this example,
-using <em>lj/cut</em> and <em>coul/long</em> together gives the same result as if
-the <em>lj/cut/coul/long</em> potential were used by itself.  In this case,
+using <I>lj/cut</I> and <I>coul/long</I> together gives the same result as if
+the <I>lj/cut/coul/long</I> potential were used by itself.  In this case,
 it would be more efficient to use the single combined potential, but
 in general any combination of pair potentials can be used together in
 to produce an interaction that is not encoded in any single pair_style
-file, e.g. adding Coulombic forces between granular particles.</p>
-<p>All pair styles that will be used are listed as &#8220;sub-styles&#8221; following
-the <em>hybrid</em> or <em>hybrid/overlay</em> keyword, in any order.  Each
-sub-style&#8217;s name is followed by its usual arguments, as illustrated in
+file, e.g. adding Coulombic forces between granular particles.
+</P>
+<P>All pair styles that will be used are listed as "sub-styles" following
+the <I>hybrid</I> or <I>hybrid/overlay</I> keyword, in any order.  Each
+sub-style's name is followed by its usual arguments, as illustrated in
 the example above.  See the doc pages of individual pair styles for a
-listing and explanation of the appropriate arguments.</p>
-<p>Note that an individual pair style can be used multiple times as a
+listing and explanation of the appropriate arguments.
+</P>
+<P>Note that an individual pair style can be used multiple times as a
 sub-style.  For efficiency this should only be done if your model
 requires it.  E.g. if you have different regions of Si and C atoms and
 wish to use a Tersoff potential for pure Si for one set of atoms, and
 a Tersoff potetnial for pure C for the other set (presumably with some
-3rd potential for Si-C interactions), then the sub-style <em>tersoff</em>
+3rd potential for Si-C interactions), then the sub-style <I>tersoff</I>
 could be listed twice.  But if you just want to use a Lennard-Jones or
 other pairwise potential for several different atom type pairs in your
 model, then you should just list the sub-style once and use the
-pair_coeff command to assign parameters for the different type pairs.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">An exception to this option to list an individual pair
+pair_coeff command to assign parameters for the different type pairs.
+</P>
+<P>IMPORTANT NOTE: An exception to this option to list an individual pair
 style multiple times are the pair styles implemented as Fortran
-libraries: <a class="reference internal" href="pair_meam.html"><em>pair_style meam</em></a> and <a class="reference internal" href="pair_reax.html"><em>pair_style reax</em></a> (<a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a> is OK).
+libraries: <A HREF = "pair_meam.html">pair_style meam</A> and <A HREF = "pair_reax.html">pair_style
+reax</A> (<A HREF = "pair_reax_c.html">pair_style reax/c</A> is OK).
 This is because unlike a C++ class, they can not be instantiated
-multiple times, due to the manner in which they were coded in Fortran.</p>
-</div>
-<p>In the pair_coeff commands, the name of a pair style must be added
+multiple times, due to the manner in which they were coded in Fortran.
+</P>
+<P>In the pair_coeff commands, the name of a pair style must be added
 after the I,J type specification, with the remaining coefficients
 being those appropriate to that style.  If the pair style is used
 multiple times in the pair_style command, then an additional numeric
 argument must also be specified which is a number from 1 to M where M
 is the number of times the sub-style was listed in the pair style
 command.  The extra number indicates which instance of the sub-style
-these coefficients apply to.</p>
-<p>For example, consider a simulation with 3 atom types: types 1 and 2
+these coefficients apply to.
+</P>
+<P>For example, consider a simulation with 3 atom types: types 1 and 2
 are Ni atoms, type 3 are LJ atoms with charges.  The following
-commands would set up a hybrid simulation:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid eam/alloy lj/cut/coul/cut 10.0 lj/cut 8.0
+commands would set up a hybrid simulation:
+</P>
+<PRE>pair_style hybrid eam/alloy lj/cut/coul/cut 10.0 lj/cut 8.0
 pair_coeff * * eam/alloy nialhjea Ni Ni NULL
 pair_coeff 3 3 lj/cut/coul/cut 1.0 1.0
-pair_coeff 1*2 3 lj/cut 0.8 1.3
-</pre></div>
-</div>
-<p>As an example of using the same pair style multiple times, consider a
+pair_coeff 1*2 3 lj/cut 0.8 1.3 
+</PRE>
+<P>As an example of using the same pair style multiple times, consider a
 simulation with 2 atom types.  Type 1 is Si, type 2 is C.  The
 following commands would model the Si atoms with Tersoff, the C atoms
-with Tersoff, and the cross-interactions with Lennard-Jones:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid lj/cut 2.5 tersoff tersoff
-pair_coeff * * tersoff 1 Si.tersoff Si NULL
+with Tersoff, and the cross-interactions with Lennard-Jones:
+</P>
+<PRE>pair_style hybrid lj/cut 2.5 tersoff tersoff
+pair_coeff * * tersoff 1 Si.tersoff Si NULL 
 pair_coeff * * tersoff 2 C.tersoff NULL C
-pair_coeff 1 2 lj/cut 1.0 1.5
-</pre></div>
-</div>
-<p>If pair coefficients are specified in the data file read via the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command, then the same rule applies.
-E.g. &#8220;eam/alloy&#8221; or &#8220;lj/cut&#8221; must be added after the atom type, for
-each line in the &#8220;Pair Coeffs&#8221; section, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>Pair Coeffs
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>1 lj/cut/coul/cut 1.0 1.0
-...
-</pre></div>
-</div>
-<p>Note that the pair_coeff command for some potentials such as
-<a class="reference internal" href="pair_eam.html"><em>pair_style eam/alloy</em></a> includes a mapping specification
+pair_coeff 1 2 lj/cut 1.0 1.5 
+</PRE>
+<P>If pair coefficients are specified in the data file read via the
+<A HREF = "read_data.html">read_data</A> command, then the same rule applies.
+E.g. "eam/alloy" or "lj/cut" must be added after the atom type, for
+each line in the "Pair Coeffs" section, e.g.
+</P>
+<PRE>Pair Coeffs 
+</PRE>
+<PRE>1 lj/cut/coul/cut 1.0 1.0
+... 
+</PRE>
+<P>Note that the pair_coeff command for some potentials such as
+<A HREF = "pair_eam.html">pair_style eam/alloy</A> includes a mapping specification
 of elements to all atom types, which in the hybrid case, can include
-atom types not assigned to the <em>eam/alloy</em> potential.  The NULL
+atom types not assigned to the <I>eam/alloy</I> potential.  The NULL
 keyword is used by many such potentials (eam/alloy, Tersoff, AIREBO,
 etc), to denote an atom type that will be assigned to a different
-sub-style.</p>
-<p>For the <em>hybrid</em> style, each atom type pair I,J is assigned to exactly
+sub-style.
+</P>
+<P>For the <I>hybrid</I> style, each atom type pair I,J is assigned to exactly
 one sub-style.  Just as with a simulation using a single pair style,
 if you specify the same atom type pair in a second pair_coeff command,
-the previous assignment will be overwritten.</p>
-<p>For the <em>hybrid/overlay</em> style, each atom type pair I,J can be
+the previous assignment will be overwritten.
+</P>
+<P>For the <I>hybrid/overlay</I> style, each atom type pair I,J can be
 assigned to one or more sub-styles.  If you specify the same atom type
 pair in a second pair_coeff command with a new sub-style, then the
 second sub-style is added to the list of potentials that will be
@@ -262,66 +143,76 @@ the same atom type pair in a second pair_coeff command with a
 sub-style that has already been defined for that pair of atoms, then
 the new pair coefficients simply override the previous ones, as in the
 normal usage of the pair_coeff command.  E.g. these two sets of
-commands are the same:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut 2.5
+commands are the same:
+</P>
+<PRE>pair_style lj/cut 2.5
 pair_coeff * * 1.0 1.0
-pair_coeff 2 2 1.5 0.8
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid/overlay lj/cut 2.5
+pair_coeff 2 2 1.5 0.8 
+</PRE>
+<PRE>pair_style hybrid/overlay lj/cut 2.5
 pair_coeff * * lj/cut 1.0 1.0
-pair_coeff 2 2 lj/cut 1.5 0.8
-</pre></div>
-</div>
-<p>Coefficients must be defined for each pair of atoms types via the
-<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as described above, or in the
-data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> or
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands, or by mixing as described
-below.</p>
-<p>For both the <em>hybrid</em> and <em>hybrid/overlay</em> styles, every atom type
-pair I,J (where I &lt;= J) must be assigned to at least one sub-style via
-the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples above, or
-in the data file read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>, or by mixing
-as described below.</p>
-<p>If you want there to be no interactions between a particular pair of
+pair_coeff 2 2 lj/cut 1.5 0.8 
+</PRE>
+<P>Coefficients must be defined for each pair of atoms types via the
+<A HREF = "pair_coeff.html">pair_coeff</A> command as described above, or in the
+data file or restart files read by the <A HREF = "read_data.html">read_data</A> or
+<A HREF = "read_restart.html">read_restart</A> commands, or by mixing as described
+below.
+</P>
+<P>For both the <I>hybrid</I> and <I>hybrid/overlay</I> styles, every atom type
+pair I,J (where I <= J) must be assigned to at least one sub-style via
+the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples above, or
+in the data file read by the <A HREF = "read_data.html">read_data</A>, or by mixing
+as described below.
+</P>
+<P>If you want there to be no interactions between a particular pair of
 atom types, you have 3 choices.  You can assign the type pair to some
-sub-style and use the <a class="reference internal" href="neigh_modify.html"><em>neigh_modify exclude type</em></a>
+sub-style and use the <A HREF = "neigh_modify.html">neigh_modify exclude type</A>
 command.  You can assign it to some sub-style and set the coefficients
 so that there is effectively no interaction (e.g. epsilon = 0.0 in a
-LJ potential).  Or, for <em>hybrid</em> and <em>hybrid/overlay</em> simulations, you
-can use this form of the pair_coeff command in your input script:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff   2 3 none
-</pre></div>
-</div>
-<p>or this form in the &#8220;Pair Coeffs&#8221; section of the data file:</p>
-<div class="highlight-python"><div class="highlight"><pre>3 none
-</pre></div>
-</div>
-<p>If an assignment to <em>none</em> is made in a simulation with the
-<em>hybrid/overlay</em> pair style, it wipes out all previous assignments of
-that atom type pair to sub-styles.</p>
-<p>Note that you may need to use an <a class="reference internal" href="atom_style.html"><em>atom_style</em></a> hybrid
+LJ potential).  Or, for <I>hybrid</I> and <I>hybrid/overlay</I> simulations, you
+can use this form of the pair_coeff command in your input script:
+</P>
+<PRE>pair_coeff	2 3 none 
+</PRE>
+<P>or this form in the "Pair Coeffs" section of the data file:
+</P>
+<PRE>3 none 
+</PRE>
+<P>If an assignment to <I>none</I> is made in a simulation with the
+<I>hybrid/overlay</I> pair style, it wipes out all previous assignments of
+that atom type pair to sub-styles.
+</P>
+<P>Note that you may need to use an <A HREF = "atom_style.html">atom_style</A> hybrid
 command in your input script, if atoms in the simulation will need
 attributes from several atom styles, due to using multiple pair
-potentials.</p>
-<hr class="docutils" />
-<p>Different force fields (e.g. CHARMM vs AMBER) may have different rules
+potentials.
+</P>
+<HR>
+
+<P>Different force fields (e.g. CHARMM vs AMBER) may have different rules
 for applying weightings that change the strength of pairwise
 interactions bewteen pairs of atoms that are also 1-2, 1-3, and 1-4
 neighbors in the molecular bond topology, as normally set by the
-<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command.  Different weights can be
-assigned to different pair hybrid sub-styles via the <a class="reference internal" href="pair_modify.html"><em>pair_modify special</em></a> command.  This allows multiple force fields
+<A HREF = "special_bonds.html">special_bonds</A> command.  Different weights can be
+assigned to different pair hybrid sub-styles via the <A HREF = "pair_modify.html">pair_modify
+special</A> command.  This allows multiple force fields
 to be used in a model of a hybrid system.  See the
-<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> doc page for details.</p>
-<p>The potential energy contribution to the overall system due to an
-individual sub-style can be accessed and output via the <a class="reference internal" href="compute_pair.html"><em>compute pair</em></a> command.</p>
-<hr class="docutils" />
-<p>IMPORTANT: Several of the potentials defined via the pair_style
+<A HREF = "pair_modify.html">pair_modify</A> doc page for details.
+</P>
+<P>The potential energy contribution to the overall system due to an
+individual sub-style can be accessed and output via the <A HREF = "compute_pair.html">compute
+pair</A> command.
+</P>
+<HR>
+
+<P>IMPORTANT: Several of the potentials defined via the pair_style
 command in LAMMPS are really many-body potentials, such as Tersoff,
 AIREBO, MEAM, ReaxFF, etc.  The way to think about using these
-potentials in a hybrid setting is as follows.</p>
-<p>A subset of atom types is assigned to the many-body potential with a
-single <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command, using &#8220;* <a href="#id1"><span class="problematic" id="id2">*</span></a>&#8221; to include
+potentials in a hybrid setting is as follows.
+</P>
+<P>A subset of atom types is assigned to the many-body potential with a
+single <A HREF = "pair_coeff.html">pair_coeff</A> command, using "* *" to include
 all types and the NULL keywords described above to exclude specific
 types not assigned to that potential.  If types 1,3,4 were assigned in
 that way (but not type 2), this means that all many-body interactions
@@ -329,8 +220,9 @@ between all atoms of types 1,3,4 will be computed by that potential.
 Pair_style hybrid allows interactions between type pairs 2-2, 1-2,
 2-3, 2-4 to be specified for computation by other pair styles.  You
 could even add a second interaction for 1-1 to be computed by another
-pair style, assuming pair_style hybrid/overlay is used.</p>
-<p>But you should not, as a general rule, attempt to exclude the
+pair style, assuming pair_style hybrid/overlay is used.
+</P>
+<P>But you should not, as a general rule, attempt to exclude the
 many-body interactions for some subset of the type pairs within the
 set of 1,3,4 interactions, e.g. exclude 1-1 or 1-3 interactions.  That
 is not conceptually well-defined for many-body interactions, since the
@@ -338,171 +230,125 @@ potential will typically calculate energies and foces for small groups
 of atoms, e.g. 3 or 4 atoms, using the neighbor lists of the atoms to
 find the additional atoms in the group.  It is typically non-physical
 to think of excluding an interaction between a particular pair of
-atoms when the potential computes 3-body or 4-body interactions.</p>
-<p>However, you can still use the pair_coeff none setting or the
-<a class="reference internal" href="neigh_modify.html"><em>neigh_modify exclude</em></a> command to exclude certain
+atoms when the potential computes 3-body or 4-body interactions.
+</P>
+<P>However, you can still use the pair_coeff none setting or the
+<A HREF = "neigh_modify.html">neigh_modify exclude</A> command to exclude certain
 type pairs from the neighbor list that will be passed to a manybody
 sub-style.  This will alter the calculations made by a many-body
 potential, since it builds its list of 3-body, 4-body, etc
 interactions from the pair list.  You will need to think carefully as
-to whether it produces a physically meaningful result for your model.</p>
-<p>For example, imagine you have two atom types in your model, type 1 for
+to whether it produces a physically meaningful result for your model.
+</P>
+<P>For example, imagine you have two atom types in your model, type 1 for
 atoms in one surface, and type 2 for atoms in the other, and you wish
 to use a Tersoff potential to compute interactions within each
 surface, but not between surfaces.  Then either of these two command
-sequences would implement that model:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid tersoff
+sequences would implement that model:
+</P>
+<PRE>pair_style hybrid tersoff
 pair_coeff * * tersoff SiC.tersoff C C
-pair_coeff 1 2 none
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style tersoff
+pair_coeff 1 2 none 
+</PRE>
+<PRE>pair_style tersoff
 pair_coeff * * SiC.tersoff C C
-neigh_modify exclude type 1 2
-</pre></div>
-</div>
-<p>Either way, only neighbor lists with 1-1 or 2-2 interactions would be
+neigh_modify exclude type 1 2 
+</PRE>
+<P>Either way, only neighbor lists with 1-1 or 2-2 interactions would be
 passed to the Tersoff potential, which means it would compute no
-3-body interactions containing both type 1 and 2 atoms.</p>
-<p>Here is another example, using hybrid/overlay, to use 2 many-body
+3-body interactions containing both type 1 and 2 atoms.
+</P>
+<P>Here is another example, using hybrid/overlay, to use 2 many-body
 potentials together, in an overlapping manner.  Imagine you have CNT
 (C atoms) on a Si surface.  You want to use Tersoff for Si/Si and Si/C
 interactions, and AIREBO for C/C interactions.  Si atoms are type 1; C
-atoms are type 2.  Something like this will work:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid/overlay tersoff airebo 3.0
+atoms are type 2.  Something like this will work:
+</P>
+<PRE>pair_style hybrid/overlay tersoff airebo 3.0
 pair_coeff * * tersoff SiC.tersoff.custom Si C
-pair_coeff * * airebo CH.airebo NULL C
-</pre></div>
-</div>
-<p>Note that to prevent the Tersoff potential from computing C/C
+pair_coeff * * airebo CH.airebo NULL C 
+</PRE>
+<P>Note that to prevent the Tersoff potential from computing C/C
 interactions, you would need to modify the SiC.tersoff file to turn
 off C/C interaction, i.e. by setting the appropriate coefficients to
-0.0.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+0.0.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
-of the manual.</p>
-<p>Since the <em>hybrid</em> and <em>hybrid/overlay</em> styles delegate computation
-to the individual sub-styles, the suffix versions of the <em>hybrid</em>
-and <em>hybrid/overlay</em> styles are used to propagate the corresponding
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+of the manual.
+</P>
+<P>Since the <I>hybrid</I> and <I>hybrid/overlay</I> styles delegate computation
+to the individual sub-styles, the suffix versions of the <I>hybrid</I>
+and <I>hybrid/overlay</I> styles are used to propagate the corresponding
 suffix to all sub-styles, if those versions exist. Otherwise the
-non-accelerated version will be used.</p>
-<p>The individual accelerated sub-styles are part of the USER-CUDA, GPU,
+non-accelerated version will be used.
+</P>
+<P>The individual accelerated sub-styles are part of the USER-CUDA, GPU,
 USER-OMP and OPT packages, respectively.  They are only enabled if
 LAMMPS was built with those packages.  See the
-<a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>Any pair potential settings made via the
-<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> command are passed along to all
-sub-styles of the hybrid potential.</p>
-<p>For atom type pairs I,J and I != J, if the sub-style assigned to I,I
+<A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>Any pair potential settings made via the
+<A HREF = "pair_modify.html">pair_modify</A> command are passed along to all
+sub-styles of the hybrid potential.
+</P>
+<P>For atom type pairs I,J and I != J, if the sub-style assigned to I,I
 and J,J is the same, and if the sub-style allows for mixing, then the
 coefficients for I,J can be mixed.  This means you do not have to
 specify a pair_coeff command for I,J since the I,J type pair will be
 assigned automatically to the sub-style defined for both I,I and J,J
 and its coefficients generated by the mixing rule used by that
-sub-style.  For the <em>hybrid/overlay</em> style, there is an additional
+sub-style.  For the <I>hybrid/overlay</I> style, there is an additional
 requirement that both the I,I and J,J pairs are assigned to a single
-sub-style.  See the &#8220;pair_modify&#8221; command for details of mixing rules.
+sub-style.  See the "pair_modify" command for details of mixing rules.
 See the See the doc page for the sub-style to see if allows for
-mixing.</p>
-<p>The hybrid pair styles supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+mixing.
+</P>
+<P>The hybrid pair styles supports the <A HREF = "pair_modify.html">pair_modify</A>
 shift, table, and tail options for an I,J pair interaction, if the
-associated sub-style supports it.</p>
-<p>For the hybrid pair styles, the list of sub-styles and their
-respective settings are written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so a <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> command does
+associated sub-style supports it.
+</P>
+<P>For the hybrid pair styles, the list of sub-styles and their
+respective settings are written to <A HREF = "restart.html">binary restart
+files</A>, so a <A HREF = "pair_style.html">pair_style</A> command does
 not need to specified in an input script that reads a restart file.
 However, the coefficient information is not stored in the restart
 file.  Thus, pair_coeff commands need to be re-specified in the
-restart input script.</p>
-<p>These pair styles support the use of the <em>inner</em>, <em>middle</em>, and
-<em>outer</em> keywords of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command, if
-their sub-styles do.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>When using a long-range Coulombic solver (via the
-<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command) with a hybrid pair_style,
-one or more sub-styles will be of the &#8220;long&#8221; variety,
-e.g. <em>lj/cut/coul/long</em> or <em>buck/coul/long</em>.  You must insure that the
+restart input script.
+</P>
+<P>These pair styles support the use of the <I>inner</I>, <I>middle</I>, and
+<I>outer</I> keywords of the <A HREF = "run_style.html">run_style respa</A> command, if
+their sub-styles do.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>When using a long-range Coulombic solver (via the
+<A HREF = "kspace_style.html">kspace_style</A> command) with a hybrid pair_style,
+one or more sub-styles will be of the "long" variety,
+e.g. <I>lj/cut/coul/long</I> or <I>buck/coul/long</I>.  You must insure that the
 short-range Coulombic cutoff used by each of these long pair styles is
-the same or else LAMMPS will generate an error.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
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+the same or else LAMMPS will generate an error.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/pair_kim.html b/doc/pair_kim.html
index c803dbb5b4..7ff025a96a 100644
--- a/doc/pair_kim.html
+++ b/doc/pair_kim.html
@@ -1,289 +1,123 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="pair-style-kim-command">
-<span id="index-0"></span><h1>pair_style kim command<a class="headerlink" href="#pair-style-kim-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style kim virialmode model printflag
-</pre></div>
-</div>
-<ul class="simple">
-<li>virialmode = KIMvirial or LAMMPSvirial</li>
-<li>model = name of KIM model (potential)</li>
-<li>printflag = 1/0 do or do not print KIM descriptor file, optional</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style kim KIMvirial model_Ar_P_Morse
-pair_coeff * * Ar Ar
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style kim KIMvirial model_Ar_P_Morse 1
-pair_coeff * * Ar Ar
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This pair style is a wrapper on the <a class="reference external" href="https://openkim.org">Knowledge Base for Interatomic Models (KIM)</a> repository of interatomic potentials,
-so that they can be used by LAMMPS scripts.</p>
-<p>In KIM lingo, a potential is a &#8220;model&#8221; and a model contains both the
+
+
+<HR>
+
+<H3>pair_style kim command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style kim virialmode model printflag 
+</PRE>
+<UL><LI>virialmode = KIMvirial or LAMMPSvirial
+<LI>model = name of KIM model (potential)
+<LI>printflag = 1/0 do or do not print KIM descriptor file, optional 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style kim KIMvirial model_Ar_P_Morse
+pair_coeff * * Ar Ar 
+</PRE>
+<PRE>pair_style kim KIMvirial model_Ar_P_Morse 1
+pair_coeff * * Ar Ar 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This pair style is a wrapper on the <A HREF = "https://openkim.org">Knowledge Base for Interatomic
+Models (KIM)</A> repository of interatomic potentials,
+so that they can be used by LAMMPS scripts.
+</P>
+<P>In KIM lingo, a potential is a "model" and a model contains both the
 analytic formulas that define the potential as well as the parameters
 needed to run it for one or more materials, including coefficients and
-cutoffs.</p>
-<p>The argument <em>virialmode</em> determines how the global virial is
-calculated.  If <em>KIMvirial</em> is specified, the KIM model performs the
-global virial calculation (if it knows how).  If <em>LAMMPSvirial</em> is
-specified, LAMMPS computes the global virial using its fdotr mechanism.</p>
-<p>The argument <em>model</em> is the name of the KIM model for a specific
+cutoffs.
+</P>
+<P>The argument <I>virialmode</I> determines how the global virial is
+calculated.  If <I>KIMvirial</I> is specified, the KIM model performs the
+global virial calculation (if it knows how).  If <I>LAMMPSvirial</I> is
+specified, LAMMPS computes the global virial using its fdotr mechanism.
+</P>
+<P>The argument <I>model</I> is the name of the KIM model for a specific
 potential as KIM defines it.  In principle, LAMMPS can invoke any KIM
 model.  You should get an error or warning message from either LAMMPS
-or KIM if there is an incompatibility.</p>
-<p>The argument <em>printflag</em> is optional.  If it is set to a non-zero
+or KIM if there is an incompatibility.
+</P>
+<P>The argument <I>printflag</I> is optional.  If it is set to a non-zero
 value then a KIM dsecriptor file is printed when KIM is invoked.  This
-can be useful for debugging.  The default is to not print this file.</p>
-<p>Only a single pair_coeff command is used with the <em>kim</em> style which
+can be useful for debugging.  The default is to not print this file.
+</P>
+<P>Only a single pair_coeff command is used with the <I>kim</I> style which
 specifies the mapping of LAMMPS atom types to KIM elements.  This is
 done by specifying N additional arguments after the * * in the
-pair_coeff command, where N is the number of LAMMPS atom types:</p>
-<ul class="simple">
-<li>N element names = mapping of KIM elements to atom types</li>
-</ul>
-<p>As an example, imagine the KIM model supports Si and C atoms.  If your
+pair_coeff command, where N is the number of LAMMPS atom types:
+</P>
+<UL><LI>N element names = mapping of KIM elements to atom types 
+</UL>
+<P>As an example, imagine the KIM model supports Si and C atoms.  If your
 LAMMPS simulation has 4 atom types and you want the 1st 3 to be Si,
-and the 4th to be C, you would use the following pair_coeff command:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * Si Si Si C
-</pre></div>
-</div>
-<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+and the 4th to be C, you would use the following pair_coeff command:
+</P>
+<PRE>pair_coeff * * Si Si Si C 
+</PRE>
+<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The first three Si arguments map LAMMPS atom types 1,2,3 to Si as
 defined within KIM.  The final C argument maps LAMMPS atom type 4 to C
 as defined within KIM.  If a mapping value is specified as NULL, the
-mapping is not performed.  This can only be used when a <em>kim</em>
-potential is used as part of the <em>hybrid</em> pair style.  The NULL values
+mapping is not performed.  This can only be used when a <I>kim</I>
+potential is used as part of the <I>hybrid</I> pair style.  The NULL values
 are placeholders for atom types that will be used with other
-potentials.</p>
-<hr class="docutils" />
-<p>In addition to the usual LAMMPS error messages, the KIM library itself
+potentials.
+</P>
+<HR>
+
+<P>In addition to the usual LAMMPS error messages, the KIM library itself
 may generate errors, which should be printed to the screen.  In this
 case it is also useful to check the kim.log file for additional error
 information.  This file kim.log should be generated in the same
-directory where LAMMPS is running.</p>
-<p>To download, build, and install the KIM library on your system, see
+directory where LAMMPS is running.
+</P>
+<P>To download, build, and install the KIM library on your system, see
 the lib/kim/README file.  Once you have done this and built LAMMPS
 with the KIM package installed you can run the example input scripts
-in examples/kim.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-mix, shift, table, and tail options.</p>
-<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since KIM stores the potential parameters.
+in examples/kim.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+mix, shift, table, and tail options.
+</P>
+<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
+files</A>, since KIM stores the potential parameters.
 Thus, you need to re-specify the pair_style and pair_coeff commands in
-an input script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This pair style is part of the KIM package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>This current version of pair_style kim is compatible with the
-kim-api package version 1.6.0 and higher.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+an input script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
 
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+<P><B>Restrictions:</B>
+</P>
+<P>This pair style is part of the KIM package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>This current version of pair_style kim is compatible with the
+kim-api package version 1.6.0 and higher.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/pair_lcbop.html b/doc/pair_lcbop.html
index 7221a44136..8b407d6729 100644
--- a/doc/pair_lcbop.html
+++ b/doc/pair_lcbop.html
@@ -1,269 +1,103 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-              <ul>
-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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-            
-  <div class="section" id="pair-style-lcbop-command">
-<span id="index-0"></span><h1>pair_style lcbop command<a class="headerlink" href="#pair-style-lcbop-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lcbop
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lcbop
-pair_coeff * * ../potentials/C.lcbop C
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>lcbop</em> pair style computes the long-range bond-order potential
-for carbon (LCBOP) of <a class="reference internal" href="#los"><span>(Los and Fasolino)</span></a>.  See section II in
-that paper for the analytic equations associated with the potential.</p>
-<p>Only a single pair_coeff command is used with the <em>lcbop</em> style which
+
+
+<HR>
+
+<H3>pair_style lcbop command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style lcbop 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style lcbop
+pair_coeff * * ../potentials/C.lcbop C 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>lcbop</I> pair style computes the long-range bond-order potential
+for carbon (LCBOP) of <A HREF = "#Los">(Los and Fasolino)</A>.  See section II in
+that paper for the analytic equations associated with the potential.
+</P>
+<P>Only a single pair_coeff command is used with the <I>lcbop</I> style which
 specifies an LCBOP potential file with parameters for specific
 elements.  These are mapped to LAMMPS atom types by specifying N
 additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:</p>
-<ul class="simple">
-<li>filename</li>
-<li>N element names = mapping of LCBOP elements to atom types</li>
-</ul>
-<p>See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways
-to specify the path for the potential file.</p>
-<p>As an example, if your LAMMPS simulation has 4 atom types and you want
-the 1st 3 to be C you would use the following pair_coeff command:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * C.lcbop C C C NULL
-</pre></div>
-</div>
-<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+where N is the number of LAMMPS atom types:
+</P>
+<UL><LI>filename
+<LI>N element names = mapping of LCBOP elements to atom types 
+</UL>
+<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
+to specify the path for the potential file.
+</P>
+<P>As an example, if your LAMMPS simulation has 4 atom types and you want
+the 1st 3 to be C you would use the following pair_coeff command:
+</P>
+<PRE>pair_coeff * * C.lcbop C C C NULL 
+</PRE>
+<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The first C argument maps LAMMPS atom type 1 to the C element in the
 LCBOP file. If a mapping value is specified as NULL, the mapping is
-not performed.  This can be used when a <em>lcbop</em> potential is used as
-part of the <em>hybrid</em> pair style.  The NULL values are placeholders for
-atom types that will be used with other potentials.</p>
-<p>The parameters/coefficients for the LCBOP potential as applied to C
-are listed in the C.lcbop file to agree with the original <a class="reference internal" href="#los"><span>(Los and Fasolino)</span></a> paper.  Thus the parameters are specific to this
+not performed.  This can be used when a <I>lcbop</I> potential is used as
+part of the <I>hybrid</I> pair style.  The NULL values are placeholders for
+atom types that will be used with other potentials.
+</P>
+<P>The parameters/coefficients for the LCBOP potential as applied to C
+are listed in the C.lcbop file to agree with the original <A HREF = "#Los">(Los and
+Fasolino)</A> paper.  Thus the parameters are specific to this
 potential and the way it was fit, so modifying the file should be done
-carefully.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-mix, shift, table, and tail options.</p>
-<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files.  Thus, you
+carefully.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+mix, shift, table, and tail options.
+</P>
+<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
+files</A>, since it is stored in potential files.  Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This pair styles is part of the MANYBODY package.  It is only enabled
+script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This pair styles is part of the MANYBODY package.  It is only enabled
 if LAMMPS was built with that package (which it is by default).  See
-the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>This pair potential requires the <a class="reference internal" href="newton.html"><em>newton</em></a> setting to be
-&#8220;on&#8221; for pair interactions.</p>
-<p>The C.lcbop potential file provided with LAMMPS (see the potentials
-directory) is parameterized for metal <a class="reference internal" href="units.html"><em>units</em></a>.  You can use
+the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
+</P>
+<P>This pair potential requires the <A HREF = "newton.html">newton</A> setting to be
+"on" for pair interactions.
+</P>
+<P>The C.lcbop potential file provided with LAMMPS (see the potentials
+directory) is parameterized for metal <A HREF = "units.html">units</A>.  You can use
 the LCBOP potential with any LAMMPS units, but you would need to
 create your own LCBOP potential file with coefficients listed in the
-appropriate units if your simulation doesn&#8217;t use &#8220;metal&#8221; units.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_airebo.html"><em>pair_airebo</em></a>, <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="los"><strong>(Los and Fasolino)</strong> J. H. Los and A. Fasolino, Phys. Rev. B 68, 024107
-(2003).</p>
-</div>
-</div>
+appropriate units if your simulation doesn't use "metal" units.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_airebo.html">pair_airebo</A>, <A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Los"></A>
 
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\ No newline at end of file
+<P><B>(Los and Fasolino)</B> J. H. Los and A. Fasolino, Phys. Rev. B 68, 024107
+(2003).
+</P>
+</HTML>
diff --git a/doc/pair_line_lj.html b/doc/pair_line_lj.html
index 5ccd6206dc..26b801f808 100644
--- a/doc/pair_line_lj.html
+++ b/doc/pair_line_lj.html
@@ -1,165 +1,49 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="pair-style-line-lj-command">
-<span id="index-0"></span><h1>pair_style line/lj command<a class="headerlink" href="#pair-style-line-lj-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-line-lj-omp-command">
-<h1>pair_style line/lj/omp command<a class="headerlink" href="#pair-style-line-lj-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style line/lj cutoff
-</pre></div>
-</div>
-<p>cutoff = global cutoff for interactions (distance units)</p>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style line/lj 3.0
+
+
+<HR>
+
+<H3>pair_style line/lj command 
+</H3>
+<H3>pair_style line/lj/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style line/lj cutoff 
+</PRE>
+<P>cutoff = global cutoff for interactions (distance units)
+</P>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style line/lj 3.0
 pair_coeff * * 1.0 1.0
-pair_coeff 1 1 1.0 1.5 2.5
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>line/lj</em> treats particles which are line segments as a set of
+pair_coeff 1 1 1.0 1.5 2.5 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>line/lj</I> treats particles which are line segments as a set of
 small spherical particles that tile the line segment length as
 explained below.  Interactions between two line segments, each with N1
 and N2 spherical particles, are calculated as the pairwise sum of
 N1*N2 Lennard-Jones interactions.  Interactions between a line segment
 with N spherical particles and a point particle are treated as the
-pairwise sum of N Lennard-Jones interactions.  See the <a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut</em></a> doc page for the definition of Lennard-Jones
-interactions.</p>
-<p>The cutoff distance for an interaction between 2 line segments, or
+pairwise sum of N Lennard-Jones interactions.  See the <A HREF = "pair_lj.html">pair_style
+lj/cut</A> doc page for the definition of Lennard-Jones
+interactions.
+</P>
+<P>The cutoff distance for an interaction between 2 line segments, or
 between a line segment and a point particle, is calculated from the
 position of the line segment (its center), not between pairs of
 individual spheres comprising the line segment.  Thus an interaction
-is either calculated in its entirety or not at all.</p>
-<p>The set of non-overlapping spherical particles that represent a line
+is either calculated in its entirety or not at all.
+</P>
+<P>The set of non-overlapping spherical particles that represent a line
 segment, for purposes of this pair style, are generated in the
 following manner.  Their size is a function of the line segment length
 and the specified sigma for that particle type.  If a line segment has
@@ -172,131 +56,87 @@ sigma-prime is chosen as the sphere diameter, such that L/N =
 sigma-prime.  Thus the line segment interacts with other segments or
 point particles as a collection of N spheres of diameter sigma-prime,
 evenly spaced along the line segment, so as to exactly cover its
-length.</p>
-<p>The LJ interaction between 2 spheres on different line segments of
+length.
+</P>
+<P>The LJ interaction between 2 spheres on different line segments of
 types I,J is computed with an arithmetic mixing of the sigma values of
 the 2 spheres and using the specified epsilon value for I,J atom
 types.  Note that because the sigma values for line segment spheres is
-computed using only sigma_II values, specific to the line segment&#8217;s
+computed using only sigma_II values, specific to the line segment's
 type, this means that any specified sigma_IJ values (for I != J) are
-effectively ignored.</p>
-<p>For style <em>line/lj</em>, the following coefficients must be defined for
-each pair of atoms types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command
+effectively ignored.
+</P>
+<P>For style <I>line/lj</I>, the following coefficients must be defined for
+each pair of atoms types via the <A HREF = "pair_coeff.html">pair_coeff</A> command
 as in the examples above, or in the data file or restart files read by
-the <a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands:</p>
-<ul class="simple">
-<li>epsilon (energy units)</li>
-<li>sigma (distance units)</li>
-<li>cutoff (distance units)</li>
-</ul>
-<p>The last coefficient is optional.  If not specified, the global cutoff
-is used.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+the <A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands:
+</P>
+<UL><LI>epsilon (energy units)
+<LI>sigma (distance units)
+<LI>cutoff (distance units) 
+</UL>
+<P>The last coefficient is optional.  If not specified, the global cutoff
+is used.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distance for all of this pair style can be mixed.  The
-default mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command for
-details.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift, table, and tail options.</p>
-<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This style is part of the ASPHERE package.  It is only enabled if
-LAMMPS was built with that package.  See the <span class="xref std std-ref">Making LAMMPS</span> section for more info.</p>
-<p>Defining particles to be line segments so they participate in
+default mix value is <I>geometric</I>.  See the "pair_modify" command for
+details.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift, table, and tail options.
+</P>
+<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
+files</A>.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>This style is part of the ASPHERE package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#2_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>Defining particles to be line segments so they participate in
 line/line or line/particle interactions requires the use the
-<a class="reference internal" href="atom_style.html"><em>atom_style line</em></a> command.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_tri_lj.html"><em>pair_style tri/lj</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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\ No newline at end of file
+<A HREF = "atom_style.html">atom_style line</A> command.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_tri_lj.html">pair_style tri/lj</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/pair_list.html b/doc/pair_list.html
index 85a3edbf00..b0981813f3 100644
--- a/doc/pair_list.html
+++ b/doc/pair_list.html
@@ -1,315 +1,154 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="pair-style-list-command">
-<span id="index-0"></span><h1>pair_style list command<a class="headerlink" href="#pair-style-list-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style list listfile cutoff keyword
-</pre></div>
-</div>
-<ul class="simple">
-<li>listfile = name of file with list of pairwise interactions</li>
-<li>cutoff = global cutoff (distance units)</li>
-<li>keyword = optional flag <em>nocheck</em> or <em>check</em> (default is <em>check</em>)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style list restraints.txt 200.0
-pair_coeff * *
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid/overlay lj/cut 1.1225 list pair_list.txt 300.0
+
+
+<HR>
+
+<H3>pair_style list command 
+</H3>
+<P><B>Syntax:</B> 
+</P>
+<PRE>pair_style list listfile cutoff keyword 
+</PRE>
+<UL><LI>listfile = name of file with list of pairwise interactions
+<LI>cutoff = global cutoff (distance units) 
+<LI>keyword = optional flag <I>nocheck</I> or <I>check</I> (default is <I>check</I>) 
+</UL>
+<P><B>Examples:</B> 
+</P>
+<PRE>pair_style list restraints.txt 200.0
+pair_coeff * * 
+</PRE>
+<PRE>pair_style hybrid/overlay lj/cut 1.1225 list pair_list.txt 300.0
 pair_coeff * * lj/cut 1.0 1.0
-pair_coeff 3* 3* list
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>list</em> computes interactions between explicitly listed pairs of
+pair_coeff 3* 3* list 
+</PRE>
+<P><B>Description:</B> 
+</P>
+<P>Style <I>list</I> computes interactions between explicitly listed pairs of
 atoms with the option to select functional form and parameters for
 each individual pair.  Because the parameters are set in the list
 file, the pair_coeff command has no parameters (but still needs to be
-provided).  The <em>check</em> and <em>nocheck</em> keywords enable/disable a test
-that checks whether all listed bonds were present and computed.</p>
-<p>This pair style can be thought of as a hybrid between bonded,
+provided).  The <I>check</I> and <I>nocheck</I> keywords enable/disable a test
+that checks whether all listed bonds were present and computed.
+</P>
+<P>This pair style can be thought of as a hybrid between bonded,
 non-bonded, and restraint interactions.  It will typically be used as
-an additional interaction within the <em>hybrid/overlay</em> pair style.  It
+an additional interaction within the <I>hybrid/overlay</I> pair style.  It
 currently supports three interaction styles: a 12-6 Lennard-Jones, a
-Morse and a harmonic potential.</p>
-<p>The format of the list file is as follows:</p>
-<ul class="simple">
-<li>one line per pair of atoms</li>
-<li>empty lines will be ignored</li>
-<li>comment text starts with a &#8216;#&#8217; character</li>
-<li>line syntax: <em>ID1 ID2 style coeffs cutoff</em></li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>ID1 = atom ID of first atom
+Morse and a harmonic potential.
+</P>
+<P>The format of the list file is as follows:
+</P>
+<UL><LI>one line per pair of atoms 
+
+<LI>empty lines will be ignored 
+
+<LI>comment text starts with a '#' character 
+
+<LI>line syntax: <I>ID1 ID2 style coeffs cutoff</I> 
+
+<PRE>  ID1 = atom ID of first atom
   ID2 = atom ID of second atom
   style = style of interaction
   coeffs = list of coeffs
-  cutoff = cutoff for interaction (optional)
-</pre></div>
-</div>
-<p>The cutoff parameter is optional. If not specified, the global cutoff
-is used.</p>
-<p>Here is an example file:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="c"># this is a comment</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>15 259 lj126     1.0 1.0      50.0
-15 603 morse    10.0 1.2 2.0  10.0 # and another comment
-18 470 harmonic 50.0 1.2       5.0
-</pre></div>
-</div>
-<p>The style <em>lj126</em> computes pairwise interactions with the formula</p>
-<img alt="_images/pair_lj.jpg" class="align-center" src="_images/pair_lj.jpg" />
-<p>and the coefficients:</p>
-<ul class="simple">
-<li>epsilon (energy units)</li>
-<li>sigma (distance units)</li>
-</ul>
-<p>The style <em>morse</em> computes pairwise interactions with the formula</p>
-<img alt="_images/pair_morse.jpg" class="align-center" src="_images/pair_morse.jpg" />
-<p>and the coefficients:</p>
-<ul class="simple">
-<li>D0 (energy units)</li>
-<li>alpha (1/distance units)</li>
-<li>r0 (distance units)</li>
-</ul>
-<p>The style <em>harmonic</em> computes pairwise interactions with the formula</p>
-<img alt="_images/bond_harmonic.jpg" class="align-center" src="_images/bond_harmonic.jpg" />
-<p>and the coefficients:</p>
-<ul class="simple">
-<li>K (energy units)</li>
-<li>r0 (distance units)</li>
-</ul>
-<p>Note that the usual 1/2 factor is included in K.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>This pair style does not support mixing since all parameters are
-explicit for each pair.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option is supported by this
-pair style.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table and tail options are not
-relevant for this pair style.</p>
-<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands need
-to be specified in an input script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This pair style does not use a neighbor list and instead identifies
+  cutoff = cutoff for interaction (optional) 
+</PRE>
+
+</UL>
+<P>The cutoff parameter is optional. If not specified, the global cutoff
+is used.
+</P>
+<P>Here is an example file:
+</P>
+<PRE># this is a comment 
+</PRE>
+<PRE>15 259 lj126     1.0 1.0      50.0
+15 603 morse    10.0 1.2 2.0  10.0 # and another comment 
+18 470 harmonic 50.0 1.2       5.0  
+</PRE>
+<P>The style <I>lj126</I> computes pairwise interactions with the formula
+</P>
+<CENTER><IMG SRC = "Eqs/pair_lj.jpg">
+</CENTER>
+<P>and the coefficients:
+</P>
+<UL><LI>epsilon (energy units)
+<LI>sigma (distance units) 
+</UL>
+<P>The style <I>morse</I> computes pairwise interactions with the formula
+</P>
+<CENTER><IMG SRC = "Eqs/pair_morse.jpg">
+</CENTER>
+<P>and the coefficients:
+</P>
+<UL><LI>D0 (energy units)
+<LI>alpha (1/distance units)
+<LI>r0 (distance units) 
+</UL>
+<P>The style <I>harmonic</I> computes pairwise interactions with the formula
+</P>
+<CENTER><IMG SRC = "Eqs/bond_harmonic.jpg">
+</CENTER>
+<P>and the coefficients:
+</P>
+<UL><LI>K (energy units)
+<LI>r0 (distance units) 
+</UL>
+<P>Note that the usual 1/2 factor is included in K. 
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>This pair style does not support mixing since all parameters are
+explicit for each pair.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> shift option is supported by this
+pair style.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> table and tail options are not
+relevant for this pair style.
+</P>
+<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands need
+to be specified in an input script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>This pair style does not use a neighbor list and instead identifies
 atoms by their IDs. This has two consequences: 1) The cutoff has to be
 chosen sufficiently large, so that the second atom of a pair has to be
 a ghost atom on the same node on which the first atom is local;
-otherwise the interaction will be skipped. You can use the <em>check</em>
+otherwise the interaction will be skipped. You can use the <I>check</I>
 option to detect, if interactions are missing. 2) Unlike other pair
 styles in LAMMPS, an atom I will not interact with multiple images of
 atom J (assuming the images are within the cutoff distance), but only
-with the nearest image.</p>
-<p>This style is part of the USER-MISC package. It is only enabled if
-LAMMPS is build with that package. See the <span class="xref std std-ref">Making of LAMMPS</span> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>,
-<a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid/overlay</em></a>,
-<a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut</em></a>,
-<a class="reference internal" href="pair_morse.html"><em>pair_style morse</em></a>,
-<a class="reference internal" href="bond_harmonic.html"><em>bond_style harmonic</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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-          </div>
-          <footer>
-  
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\ No newline at end of file
+with the nearest image.
+</P>
+<P>This style is part of the USER-MISC package. It is only enabled if
+LAMMPS is build with that package. See the <A HREF = "Section_start.html#3">Making of
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>,
+<A HREF = "pair_hybrid.html">pair_style hybrid/overlay</A>,
+<A HREF = "pair_lj.html">pair_style lj/cut</A>,
+<A HREF = "pair_morse.html">pair_style morse</A>,
+<A HREF = "bond_harmonic.html">bond_style harmonic</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/pair_lj.html b/doc/pair_lj.html
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+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="pair-style-lj-cut-command">
-<span id="index-0"></span><h1>pair_style lj/cut command<a class="headerlink" href="#pair-style-lj-cut-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-cuda-command">
-<h1>pair_style lj/cut/cuda command<a class="headerlink" href="#pair-style-lj-cut-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-gpu-command">
-<h1>pair_style lj/cut/gpu command<a class="headerlink" href="#pair-style-lj-cut-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-intel-command">
-<h1>pair_style lj/cut/intel command<a class="headerlink" href="#pair-style-lj-cut-intel-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-kk-command">
-<h1>pair_style lj/cut/kk command<a class="headerlink" href="#pair-style-lj-cut-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-opt-command">
-<h1>pair_style lj/cut/opt command<a class="headerlink" href="#pair-style-lj-cut-opt-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-omp-command">
-<h1>pair_style lj/cut/omp command<a class="headerlink" href="#pair-style-lj-cut-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-coul-cut-command">
-<h1>pair_style lj/cut/coul/cut command<a class="headerlink" href="#pair-style-lj-cut-coul-cut-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-coul-cut-cuda-command">
-<h1>pair_style lj/cut/coul/cut/cuda command<a class="headerlink" href="#pair-style-lj-cut-coul-cut-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-coul-cut-gpu-command">
-<h1>pair_style lj/cut/coul/cut/gpu command<a class="headerlink" href="#pair-style-lj-cut-coul-cut-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-coul-cut-omp-command">
-<h1>pair_style lj/cut/coul/cut/omp command<a class="headerlink" href="#pair-style-lj-cut-coul-cut-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-coul-debye-command">
-<h1>pair_style lj/cut/coul/debye command<a class="headerlink" href="#pair-style-lj-cut-coul-debye-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-coul-debye-cuda-command">
-<h1>pair_style lj/cut/coul/debye/cuda command<a class="headerlink" href="#pair-style-lj-cut-coul-debye-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-coul-debye-gpu-command">
-<h1>pair_style lj/cut/coul/debye/gpu command<a class="headerlink" href="#pair-style-lj-cut-coul-debye-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-coul-debye-kk-command">
-<h1>pair_style lj/cut/coul/debye/kk command<a class="headerlink" href="#pair-style-lj-cut-coul-debye-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-coul-debye-omp-command">
-<h1>pair_style lj/cut/coul/debye/omp command<a class="headerlink" href="#pair-style-lj-cut-coul-debye-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-coul-dsf-command">
-<h1>pair_style lj/cut/coul/dsf command<a class="headerlink" href="#pair-style-lj-cut-coul-dsf-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-coul-dsf-gpu-command">
-<h1>pair_style lj/cut/coul/dsf/gpu command<a class="headerlink" href="#pair-style-lj-cut-coul-dsf-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-coul-dsf-kk-command">
-<h1>pair_style lj/cut/coul/dsf/kk command<a class="headerlink" href="#pair-style-lj-cut-coul-dsf-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-coul-dsf-omp-command">
-<h1>pair_style lj/cut/coul/dsf/omp command<a class="headerlink" href="#pair-style-lj-cut-coul-dsf-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-coul-long-command">
-<h1>pair_style lj/cut/coul/long command<a class="headerlink" href="#pair-style-lj-cut-coul-long-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-coul-long-cuda-command">
-<h1>pair_style lj/cut/coul/long/cuda command<a class="headerlink" href="#pair-style-lj-cut-coul-long-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-coul-long-gpu-command">
-<h1>pair_style lj/cut/coul/long/gpu command<a class="headerlink" href="#pair-style-lj-cut-coul-long-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-coul-long-intel-command">
-<h1>pair_style lj/cut/coul/long/intel command<a class="headerlink" href="#pair-style-lj-cut-coul-long-intel-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-coul-long-opt-command">
-<h1>pair_style lj/cut/coul/long/opt command<a class="headerlink" href="#pair-style-lj-cut-coul-long-opt-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-coul-long-omp-command">
-<h1>pair_style lj/cut/coul/long/omp command<a class="headerlink" href="#pair-style-lj-cut-coul-long-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-coul-msm-command">
-<h1>pair_style lj/cut/coul/msm command<a class="headerlink" href="#pair-style-lj-cut-coul-msm-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-coul-msm-gpu-command">
-<h1>pair_style lj/cut/coul/msm/gpu command<a class="headerlink" href="#pair-style-lj-cut-coul-msm-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-coul-msm-omp-command">
-<h1>pair_style lj/cut/coul/msm/omp command<a class="headerlink" href="#pair-style-lj-cut-coul-msm-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-tip4p-cut-command">
-<h1>pair_style lj/cut/tip4p/cut command<a class="headerlink" href="#pair-style-lj-cut-tip4p-cut-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-tip4p-cut-omp-command">
-<h1>pair_style lj/cut/tip4p/cut/omp command<a class="headerlink" href="#pair-style-lj-cut-tip4p-cut-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-tip4p-long-command">
-<h1>pair_style lj/cut/tip4p/long command<a class="headerlink" href="#pair-style-lj-cut-tip4p-long-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-tip4p-long-omp-command">
-<h1>pair_style lj/cut/tip4p/long/omp command<a class="headerlink" href="#pair-style-lj-cut-tip4p-long-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-tip4p-long-opt-command">
-<h1>pair_style lj/cut/tip4p/long/opt command<a class="headerlink" href="#pair-style-lj-cut-tip4p-long-opt-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style style args
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>lj/cut</em> or <em>lj/cut/coul/cut</em> or <em>lj/cut/coul/debye</em> or <em>lj/cut/coul/dsf</em> or <em>lj/cut/coul/long</em> or <em>lj/cut/coul/msm</em> or <em>lj/cut/tip4p/long</em></li>
-<li>args = list of arguments for a particular style</li>
-</ul>
-<pre class="literal-block">
-<em>lj/cut</em> args = cutoff
+
+
+<HR>
+
+<H3>pair_style lj/cut command 
+</H3>
+<H3>pair_style lj/cut/cuda command 
+</H3>
+<H3>pair_style lj/cut/gpu command 
+</H3>
+<H3>pair_style lj/cut/intel command 
+</H3>
+<H3>pair_style lj/cut/kk command 
+</H3>
+<H3>pair_style lj/cut/opt command 
+</H3>
+<H3>pair_style lj/cut/omp command 
+</H3>
+<H3>pair_style lj/cut/coul/cut command 
+</H3>
+<H3>pair_style lj/cut/coul/cut/cuda command 
+</H3>
+<H3>pair_style lj/cut/coul/cut/gpu command 
+</H3>
+<H3>pair_style lj/cut/coul/cut/omp command 
+</H3>
+<H3>pair_style lj/cut/coul/debye command 
+</H3>
+<H3>pair_style lj/cut/coul/debye/cuda command 
+</H3>
+<H3>pair_style lj/cut/coul/debye/gpu command 
+</H3>
+<H3>pair_style lj/cut/coul/debye/kk command 
+</H3>
+<H3>pair_style lj/cut/coul/debye/omp command 
+</H3>
+<H3>pair_style lj/cut/coul/dsf command 
+</H3>
+<H3>pair_style lj/cut/coul/dsf/gpu command 
+</H3>
+<H3>pair_style lj/cut/coul/dsf/kk command 
+</H3>
+<H3>pair_style lj/cut/coul/dsf/omp command 
+</H3>
+<H3>pair_style lj/cut/coul/long command 
+</H3>
+<H3>pair_style lj/cut/coul/long/cuda command 
+</H3>
+<H3>pair_style lj/cut/coul/long/gpu command 
+</H3>
+<H3>pair_style lj/cut/coul/long/intel command 
+</H3>
+<H3>pair_style lj/cut/coul/long/opt command 
+</H3>
+<H3>pair_style lj/cut/coul/long/omp command 
+</H3>
+<H3>pair_style lj/cut/coul/msm command 
+</H3>
+<H3>pair_style lj/cut/coul/msm/gpu command 
+</H3>
+<H3>pair_style lj/cut/coul/msm/omp command 
+</H3>
+<H3>pair_style lj/cut/tip4p/cut command 
+</H3>
+<H3>pair_style lj/cut/tip4p/cut/omp command 
+</H3>
+<H3>pair_style lj/cut/tip4p/long command 
+</H3>
+<H3>pair_style lj/cut/tip4p/long/omp command 
+</H3>
+<H3>pair_style lj/cut/tip4p/long/opt command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style style args 
+</PRE>
+<UL><LI>style = <I>lj/cut</I> or <I>lj/cut/coul/cut</I> or <I>lj/cut/coul/debye</I> or <I>lj/cut/coul/dsf</I> or <I>lj/cut/coul/long</I> or <I>lj/cut/coul/msm</I> or <I>lj/cut/tip4p/long</I>
+<LI>args = list of arguments for a particular style 
+</UL>
+<PRE>  <I>lj/cut</I> args = cutoff
     cutoff = global cutoff for Lennard Jones interactions (distance units)
-  <em>lj/cut/coul/cut</em> args = cutoff (cutoff2)
+  <I>lj/cut/coul/cut</I> args = cutoff (cutoff2)
     cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>lj/cut/coul/debye</em> args = kappa cutoff (cutoff2)
+  <I>lj/cut/coul/debye</I> args = kappa cutoff (cutoff2)
     kappa = inverse of the Debye length (inverse distance units)
     cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>lj/cut/coul/dsf</em> args = alpha cutoff (cutoff2)
+  <I>lj/cut/coul/dsf</I> args = alpha cutoff (cutoff2)
     alpha = damping parameter (inverse distance units)
     cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (distance units)
-  <em>lj/cut/coul/long</em> args = cutoff (cutoff2)
+  <I>lj/cut/coul/long</I> args = cutoff (cutoff2)
     cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>lj/cut/coul/msm</em> args = cutoff (cutoff2)
+  <I>lj/cut/coul/msm</I> args = cutoff (cutoff2)
     cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>lj/cut/tip4p/cut</em> args = otype htype btype atype qdist cutoff (cutoff2)
+  <I>lj/cut/tip4p/cut</I> args = otype htype btype atype qdist cutoff (cutoff2)
     otype,htype = atom types for TIP4P O and H
     btype,atype = bond and angle types for TIP4P waters
     qdist = distance from O atom to massless charge (distance units)
     cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>lj/cut/tip4p/long</em> args = otype htype btype atype qdist cutoff (cutoff2)
+  <I>lj/cut/tip4p/long</I> args = otype htype btype atype qdist cutoff (cutoff2)
     otype,htype = atom types for TIP4P O and H
     btype,atype = bond and angle types for TIP4P waters
     qdist = distance from O atom to massless charge (distance units)
     cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut 2.5
+    cutoff2 = global cutoff for Coulombic (optional) (distance units) 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style lj/cut 2.5
 pair_coeff * * 1 1
-pair_coeff 1 1 1 1.1 2.8
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/coul/cut 10.0
+pair_coeff 1 1 1 1.1 2.8 
+</PRE>
+<PRE>pair_style lj/cut/coul/cut 10.0
 pair_style lj/cut/coul/cut 10.0 8.0
 pair_coeff * * 100.0 3.0
 pair_coeff 1 1 100.0 3.5 9.0
-pair_coeff 1 1 100.0 3.5 9.0 9.0
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/coul/debye 1.5 3.0
+pair_coeff 1 1 100.0 3.5 9.0 9.0 
+</PRE>
+<PRE>pair_style lj/cut/coul/debye 1.5 3.0
 pair_style lj/cut/coul/debye 1.5 2.5 5.0
 pair_coeff * * 1.0 1.0
 pair_coeff 1 1 1.0 1.5 2.5
-pair_coeff 1 1 1.0 1.5 2.5 5.0
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/coul/dsf 0.05 2.5 10.0
+pair_coeff 1 1 1.0 1.5 2.5 5.0 
+</PRE>
+<PRE>pair_style lj/cut/coul/dsf 0.05 2.5 10.0
 pair_coeff * * 1.0 1.0
-pair_coeff 1 1 1.0 1.0 2.5
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/coul/long 10.0
+pair_coeff 1 1 1.0 1.0 2.5 
+</PRE>
+<PRE>pair_style lj/cut/coul/long 10.0
 pair_style lj/cut/coul/long 10.0 8.0
 pair_coeff * * 100.0 3.0
-pair_coeff 1 1 100.0 3.5 9.0
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/coul/msm 10.0
+pair_coeff 1 1 100.0 3.5 9.0 
+</PRE>
+<PRE>pair_style lj/cut/coul/msm 10.0
 pair_style lj/cut/coul/msm 10.0 8.0
 pair_coeff * * 100.0 3.0
-pair_coeff 1 1 100.0 3.5 9.0
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/tip4p/cut 1 2 7 8 0.15 12.0
+pair_coeff 1 1 100.0 3.5 9.0 
+</PRE>
+<PRE>pair_style lj/cut/tip4p/cut 1 2 7 8 0.15 12.0
 pair_style lj/cut/tip4p/cut 1 2 7 8 0.15 12.0 10.0
 pair_coeff * * 100.0 3.0
-pair_coeff 1 1 100.0 3.5 9.0
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0
+pair_coeff 1 1 100.0 3.5 9.0 
+</PRE>
+<PRE>pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0
 pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0 10.0
 pair_coeff * * 100.0 3.0
-pair_coeff 1 1 100.0 3.5 9.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>lj/cut</em> styles compute the standard 12/6 Lennard-Jones potential,
-given by</p>
-<img alt="_images/pair_lj.jpg" class="align-center" src="_images/pair_lj.jpg" />
-<p>Rc is the cutoff.</p>
-<p>Style <em>lj/cut/coul/cut</em> adds a Coulombic pairwise interaction given by</p>
-<img alt="_images/pair_coulomb.jpg" class="align-center" src="_images/pair_coulomb.jpg" />
-<p>where C is an energy-conversion constant, Qi and Qj are the charges on
+pair_coeff 1 1 100.0 3.5 9.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>lj/cut</I> styles compute the standard 12/6 Lennard-Jones potential,
+given by
+</P>
+<CENTER><IMG SRC = "Eqs/pair_lj.jpg">
+</CENTER>
+<P>Rc is the cutoff.
+</P>
+<P>Style <I>lj/cut/coul/cut</I> adds a Coulombic pairwise interaction given by
+</P>
+<CENTER><IMG SRC = "Eqs/pair_coulomb.jpg">
+</CENTER>
+<P>where C is an energy-conversion constant, Qi and Qj are the charges on
 the 2 atoms, and epsilon is the dielectric constant which can be set
-by the <a class="reference internal" href="dielectric.html"><em>dielectric</em></a> command.  If one cutoff is
+by the <A HREF = "dielectric.html">dielectric</A> command.  If one cutoff is
 specified in the pair_style command, it is used for both the LJ and
 Coulombic terms.  If two cutoffs are specified, they are used as
-cutoffs for the LJ and Coulombic terms respectively.</p>
-<p>Style <em>lj/cut/coul/debye</em> adds an additional exp() damping factor
-to the Coulombic term, given by</p>
-<img alt="_images/pair_debye.jpg" class="align-center" src="_images/pair_debye.jpg" />
-<p>where kappa is the inverse of the Debye length.  This potential is
-another way to mimic the screening effect of a polar solvent.</p>
-<p>Style <em>lj/cut/coul/dsf</em> computes the Coulombic term via the damped
-shifted force model described in <a class="reference internal" href="#fennell"><span>Fennell</span></a>, given by:</p>
-<img alt="_images/pair_coul_dsf.jpg" class="align-center" src="_images/pair_coul_dsf.jpg" />
-<p>where <em>alpha</em> is the damping parameter and erfc() is the complementary
+cutoffs for the LJ and Coulombic terms respectively.
+</P>
+<P>Style <I>lj/cut/coul/debye</I> adds an additional exp() damping factor
+to the Coulombic term, given by
+</P>
+<CENTER><IMG SRC = "Eqs/pair_debye.jpg">
+</CENTER>
+<P>where kappa is the inverse of the Debye length.  This potential is
+another way to mimic the screening effect of a polar solvent.
+</P>
+<P>Style <I>lj/cut/coul/dsf</I> computes the Coulombic term via the damped 
+shifted force model described in <A HREF = "#Fennell">Fennell</A>, given by:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_coul_dsf.jpg">
+</CENTER>
+<P>where <I>alpha</I> is the damping parameter and erfc() is the complementary
 error-function. This potential is essentially a short-range,
-spherically-truncated, charge-neutralized, shifted, pairwise <em>1/r</em>
+spherically-truncated, charge-neutralized, shifted, pairwise <I>1/r</I>
 summation.  The potential is based on Wolf summation, proposed as an
 alternative to Ewald summation for condensed phase systems where
 charge screening causes electrostatic interactions to become
@@ -351,191 +201,157 @@ effectively short-ranged. In order for the electrostatic sum to be
 absolutely convergent, charge neutralization within the cutoff radius
 is enforced by shifting the potential through placement of image
 charges on the cutoff sphere. Convergence can often be improved by
-setting <em>alpha</em> to a small non-zero value.</p>
-<p>Styles <em>lj/cut/coul/long</em> and <em>lj/cut/coul/msm</em> compute the same
-Coulombic interactions as style <em>lj/cut/coul/cut</em> except that an
+setting <I>alpha</I> to a small non-zero value.
+</P>
+<P>Styles <I>lj/cut/coul/long</I> and <I>lj/cut/coul/msm</I> compute the same
+Coulombic interactions as style <I>lj/cut/coul/cut</I> except that an
 additional damping factor is applied to the Coulombic term so it can
-be used in conjunction with the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a>
-command and its <em>ewald</em> or <em>pppm</em> option.  The Coulombic cutoff
+be used in conjunction with the <A HREF = "kspace_style.html">kspace_style</A>
+command and its <I>ewald</I> or <I>pppm</I> option.  The Coulombic cutoff
 specified for this style means that pairwise interactions within this
 distance are computed directly; interactions outside that distance are
-computed in reciprocal space.</p>
-<p>Styles <em>lj/cut/tip4p/cut</em> and <em>lj/cut/tip4p/long</em> implement the TIP4P
-water model of <a class="reference internal" href="#jorgensen"><span>(Jorgensen)</span></a>, which introduces a massless
+computed in reciprocal space.
+</P>
+<P>Styles <I>lj/cut/tip4p/cut</I> and <I>lj/cut/tip4p/long</I> implement the TIP4P
+water model of <A HREF = "#Jorgensen">(Jorgensen)</A>, which introduces a massless
 site located a short distance away from the oxygen atom along the
 bisector of the HOH angle.  The atomic types of the oxygen and
 hydrogen atoms, the bond and angle types for OH and HOH interactions,
 and the distance to the massless charge site are specified as
-pair_style arguments.  Style <em>lj/cut/tip4p/cut</em> uses a cutoff for
-Coulomb interactions; style <em>lj/cut/tip4p/long</em> is for use with a
-long-range Coulombic solver (Ewald or PPPM).</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">For each TIP4P water molecule in your system, the atom
+pair_style arguments.  Style <I>lj/cut/tip4p/cut</I> uses a cutoff for
+Coulomb interactions; style <I>lj/cut/tip4p/long</I> is for use with a
+long-range Coulombic solver (Ewald or PPPM).
+</P>
+<P>IMPORTANT NOTE: For each TIP4P water molecule in your system, the atom
 IDs for the O and 2 H atoms must be consecutive, with the O atom
-first.  This is to enable LAMMPS to &#8220;find&#8221; the 2 H atoms associated
+first.  This is to enable LAMMPS to "find" the 2 H atoms associated
 with each O atom.  For example, if the atom ID of an O atom in a TIP4P
-water molecule is 500, then its 2 H atoms must have IDs 501 and 502.</p>
-</div>
-<p>See the <a class="reference internal" href="Section_howto.html#howto-8"><span>howto section</span></a> for more
+water molecule is 500, then its 2 H atoms must have IDs 501 and 502.
+</P>
+<P>See the <A HREF = "Section_howto.html#howto_8">howto section</A> for more
 information on how to use the TIP4P pair styles and lists of
 parameters to set.  Note that the neighobr list cutoff for Coulomb
 interactions is effectively extended by a distance 2*qdist when using
 the TIP4P pair style, to account for the offset distance of the
 fictitious charges on O atoms in water molecules.  Thus it is
-typically best in an efficiency sense to use a LJ cutoff &gt;= Coulomb
+typically best in an efficiency sense to use a LJ cutoff >= Coulomb
 cutoff + 2*qdist, to shrink the size of the neighbor list.  This leads
 to slightly larger cost for the long-range calculation, so you can
-test the trade-off for your model.</p>
-<p>For all of the <em>lj/cut</em> pair styles, the following coefficients must
+test the trade-off for your model.
+</P>
+<P>For all of the <I>lj/cut</I> pair styles, the following coefficients must
 be defined for each pair of atoms types via the
-<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples above, or in
-the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands, or by mixing as
-described below:</p>
-<ul class="simple">
-<li>epsilon (energy units)</li>
-<li>sigma (distance units)</li>
-<li>cutoff1 (distance units)</li>
-<li>cutoff2 (distance units)</li>
-</ul>
-<p>Note that sigma is defined in the LJ formula as the zero-crossing
+<A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples above, or in
+the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands, or by mixing as
+described below:
+</P>
+<UL><LI>epsilon (energy units)
+<LI>sigma (distance units)
+<LI>cutoff1 (distance units)
+<LI>cutoff2 (distance units) 
+</UL>
+<P>Note that sigma is defined in the LJ formula as the zero-crossing
 distance for the potential, not as the energy minimum at 2^(1/6)
-sigma.</p>
-<p>The latter 2 coefficients are optional.  If not specified, the global
+sigma.
+</P>
+<P>The latter 2 coefficients are optional.  If not specified, the global
 LJ and Coulombic cutoffs specified in the pair_style command are used.
 If only one cutoff is specified, it is used as the cutoff for both LJ
 and Coulombic interactions for this type pair.  If both coefficients
 are specified, they are used as the LJ and Coulombic cutoffs for this
-type pair.  You cannot specify 2 cutoffs for style <em>lj/cut</em>, since it
-has no Coulombic terms.</p>
-<p>For <em>lj/cut/coul/long</em> and <em>lj/cut/coul/msm</em> and <em>lj/cut/tip4p/cut</em>
-and <em>lj/cut/tip4p/long</em> only the LJ cutoff can be specified since a
+type pair.  You cannot specify 2 cutoffs for style <I>lj/cut</I>, since it
+has no Coulombic terms.
+</P>
+<P>For <I>lj/cut/coul/long</I> and <I>lj/cut/coul/msm</I> and <I>lj/cut/tip4p/cut</I>
+and <I>lj/cut/tip4p/long</I> only the LJ cutoff can be specified since a
 Coulombic cutoff cannot be specified for an individual I,J type pair.
 All type pairs use the same global Coulombic cutoff specified in the
-pair_style command.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+pair_style command.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distance for all of the lj/cut pair styles can be mixed.
-The default mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command
-for details.</p>
-<p>All of the <em>lj/cut</em> pair styles support the
-<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option for the energy of the
-Lennard-Jones portion of the pair interaction.</p>
-<p>The <em>lj/cut/coul/long</em> and <em>lj/cut/tip4p/long</em> pair styles support the
-<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option since they can tabulate
-the short-range portion of the long-range Coulombic interaction.</p>
-<p>All of the <em>lj/cut</em> pair styles support the
-<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> tail option for adding a long-range
+The default mix value is <I>geometric</I>.  See the "pair_modify" command
+for details.
+</P>
+<P>All of the <I>lj/cut</I> pair styles support the
+<A HREF = "pair_modify.html">pair_modify</A> shift option for the energy of the
+Lennard-Jones portion of the pair interaction.
+</P>
+<P>The <I>lj/cut/coul/long</I> and <I>lj/cut/tip4p/long</I> pair styles support the
+<A HREF = "pair_modify.html">pair_modify</A> table option since they can tabulate
+the short-range portion of the long-range Coulombic interaction.
+</P>
+<P>All of the <I>lj/cut</I> pair styles support the
+<A HREF = "pair_modify.html">pair_modify</A> tail option for adding a long-range
 tail correction to the energy and pressure for the Lennard-Jones
-portion of the pair interaction.</p>
-<p>All of the <em>lj/cut</em> pair styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do
-not need to be specified in an input script that reads a restart file.</p>
-<p>The <em>lj/cut</em> and <em>lj/cut/coul/long</em> pair styles support the use of the
-<em>inner</em>, <em>middle</em>, and <em>outer</em> keywords of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command, meaning the pairwise forces can be
+portion of the pair interaction.
+</P>
+<P>All of the <I>lj/cut</I> pair styles write their information to <A HREF = "restart.html">binary
+restart files</A>, so pair_style and pair_coeff commands do
+not need to be specified in an input script that reads a restart file.
+</P>
+<P>The <I>lj/cut</I> and <I>lj/cut/coul/long</I> pair styles support the use of the
+<I>inner</I>, <I>middle</I>, and <I>outer</I> keywords of the <A HREF = "run_style.html">run_style
+respa</A> command, meaning the pairwise forces can be
 partitioned by distance at different levels of the rRESPA hierarchy.
-The other styles only support the <em>pair</em> keyword of run_style respa.
-See the <a class="reference internal" href="run_style.html"><em>run_style</em></a> command for details.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>The <em>lj/cut/coul/long</em> and <em>lj/cut/tip4p/long</em> styles are part of the
-KSPACE package. The <em>lj/cut/tip4p/cut</em> style is part of the MOLECULE
+The other styles only support the <I>pair</I> keyword of run_style respa.
+See the <A HREF = "run_style.html">run_style</A> command for details.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>The <I>lj/cut/coul/long</I> and <I>lj/cut/tip4p/long</I> styles are part of the
+KSPACE package. The <I>lj/cut/tip4p/cut</I> style is part of the MOLECULE
 package. These styles are only enabled if LAMMPS was built with those
-packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
+packages.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
 for more info.  Note that the KSPACE and MOLECULE packages are
-installed by default.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="jorgensen"><strong>(Jorgensen)</strong> Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem
-Phys, 79, 926 (1983).</p>
-<p id="fennell"><strong>(Fennell)</strong> C. J. Fennell, J. D. Gezelter, J Chem Phys, 124,
-234104 (2006).</p>
-</div>
-</div>
+installed by default.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Jorgensen"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Jorgensen)</B> Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem
+Phys, 79, 926 (1983).
+</P>
+<A NAME = "Fennell"></A>
 
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
-</footer>
-
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
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-            FILE_SUFFIX:'.html',
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-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
-
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-  
-    <script type="text/javascript" src="_static/js/theme.js"></script>
-  
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-          SphinxRtdTheme.StickyNav.enable();
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-</body>
-</html>
\ No newline at end of file
+<P><B>(Fennell)</B> C. J. Fennell, J. D. Gezelter, J Chem Phys, 124, 
+234104 (2006).
+</P>
+</HTML>
diff --git a/doc/pair_lj96.html b/doc/pair_lj96.html
index b4593938b6..768c8fc3fd 100644
--- a/doc/pair_lj96.html
+++ b/doc/pair_lj96.html
@@ -1,285 +1,116 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="pair-style-lj96-cut-command">
-<span id="index-0"></span><h1>pair_style lj96/cut command<a class="headerlink" href="#pair-style-lj96-cut-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj96-cut-cuda-command">
-<h1>pair_style lj96/cut/cuda command<a class="headerlink" href="#pair-style-lj96-cut-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj96-cut-gpu-command">
-<h1>pair_style lj96/cut/gpu command<a class="headerlink" href="#pair-style-lj96-cut-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj96-cut-omp-command">
-<h1>pair_style lj96/cut/omp command<a class="headerlink" href="#pair-style-lj96-cut-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj96/cut cutoff
-</pre></div>
-</div>
-<ul class="simple">
-<li>cutoff = global cutoff for lj96/cut interactions (distance units)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj96/cut 2.5
+
+
+<HR>
+
+<H3>pair_style lj96/cut command 
+</H3>
+<H3>pair_style lj96/cut/cuda command 
+</H3>
+<H3>pair_style lj96/cut/gpu command 
+</H3>
+<H3>pair_style lj96/cut/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style lj96/cut cutoff 
+</PRE>
+<UL><LI>cutoff = global cutoff for lj96/cut interactions (distance units) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style lj96/cut 2.5
 pair_coeff * * 1.0 1.0 4.0
-pair_coeff 1 1 1.0 1.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>lj96/cut</em> style compute a 9/6 Lennard-Jones potential, instead
-of the standard 12/6 potential, given by</p>
-<img alt="_images/pair_lj96.jpg" class="align-center" src="_images/pair_lj96.jpg" />
-<p>Rc is the cutoff.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+pair_coeff 1 1 1.0 1.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>lj96/cut</I> style compute a 9/6 Lennard-Jones potential, instead
+of the standard 12/6 potential, given by
+</P>
+<CENTER><IMG SRC = "Eqs/pair_lj96.jpg">
+</CENTER>
+<P>Rc is the cutoff.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands, or by mixing as described below:</p>
-<ul class="simple">
-<li>epsilon (energy units)</li>
-<li>sigma (distance units)</li>
-<li>cutoff (distance units)</li>
-</ul>
-<p>The last coefficient is optional.  If not specified, the global LJ
-cutoff specified in the pair_style command is used.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands, or by mixing as described below:
+</P>
+<UL><LI>epsilon (energy units)
+<LI>sigma (distance units)
+<LI>cutoff (distance units) 
+</UL>
+<P>The last coefficient is optional.  If not specified, the global LJ
+cutoff specified in the pair_style command is used.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distance for all of the lj/cut pair styles can be mixed.
-The default mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command
-for details.</p>
-<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
-option for the energy of the pair interaction.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
-for this pair style.</p>
-<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> tail
+The default mix value is <I>geometric</I>.  See the "pair_modify" command
+for details.
+</P>
+<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> shift
+option for the energy of the pair interaction.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
+for this pair style.
+</P>
+<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> tail
 option for adding a long-range tail correction to the energy and
-pressure of the pair interaction.</p>
-<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-<p>This pair style supports the use of the <em>inner</em>, <em>middle</em>, and <em>outer</em>
-keywords of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command, meaning the
+pressure of the pair interaction.
+</P>
+<P>This pair style writes its information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+</P>
+<P>This pair style supports the use of the <I>inner</I>, <I>middle</I>, and <I>outer</I>
+keywords of the <A HREF = "run_style.html">run_style respa</A> command, meaning the
 pairwise forces can be partitioned by distance at different levels of
-the rRESPA hierarchy.  See the <a class="reference internal" href="run_style.html"><em>run_style</em></a> command for
-details.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+the rRESPA hierarchy.  See the <A HREF = "run_style.html">run_style</A> command for
+details.
+</P>
+<HR>
 
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-        var DOCUMENTATION_OPTIONS = {
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+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/pair_lj_cubic.html b/doc/pair_lj_cubic.html
index 783d1ea9a8..386a41988e 100644
--- a/doc/pair_lj_cubic.html
+++ b/doc/pair_lj_cubic.html
@@ -1,296 +1,137 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-            
-  <div class="section" id="pair-style-lj-cubic-command">
-<span id="index-0"></span><h1>pair_style lj/cubic command<a class="headerlink" href="#pair-style-lj-cubic-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cubic-omp-command">
-<h1>pair_style lj/cubic/omp command<a class="headerlink" href="#pair-style-lj-cubic-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cubic
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cubic
-pair_coeff * * 1.0 0.8908987
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>lj/cubic</em> style computes a truncated LJ interaction potential whose
-energy and force are continuous everywhere.
-Inside the inflection point the interaction is identical to the
-standard 12/6 <a class="reference internal" href="pair_lj.html"><em>Lennard-Jones</em></a> potential.
-The LJ function outside the inflection point is replaced
+
+
+<HR>
+
+<H3>pair_style lj/cubic command 
+</H3>
+<H3>pair_style lj/cubic/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style lj/cubic 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style lj/cubic
+pair_coeff * * 1.0 0.8908987 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>lj/cubic</I> style computes a truncated LJ interaction potential whose
+energy and force are continuous everywhere. 
+Inside the inflection point the interaction is identical to the 
+standard 12/6 <A HREF = "pair_lj.html">Lennard-Jones</A> potential.
+The LJ function outside the inflection point is replaced 
 with a cubic function of distance. The energy, force, and second
-derivative are continuous at the inflection point.
+derivative are continuous at the inflection point. 
 The cubic coefficient A3 is chosen so
-that both energy and force go to zero at the cutoff distance.
-Outside the cutoff distance the energy and force are zero.</p>
-<img alt="_images/pair_lj_cubic.jpg" class="align-center" src="_images/pair_lj_cubic.jpg" />
-<p>The location of the inflection point rs is defined
-by the LJ diameter, rs/sigma = (26/7)^1/6. The cutoff distance
-is defined by rc/rs = 67/48 or rc/sigma = 1.737....
-The analytic expression for the
-the cubic coefficient
+that both energy and force go to zero at the cutoff distance. 
+Outside the cutoff distance the energy and force are zero.
+</P>
+<CENTER><IMG SRC = "Eqs/pair_lj_cubic.jpg">
+</CENTER>
+<P>The location of the inflection point rs is defined
+by the LJ diameter, rs/sigma = (26/7)^1/6. The cutoff distance 
+is defined by rc/rs = 67/48 or rc/sigma = 1.737.... 
+The analytic expression for the 
+the cubic coefficient 
 A3*rmin^3/epsilon = 27.93... is given in the paper by
-Holian and Ravelo <a class="reference internal" href="#holian"><span>(Holian)</span></a>.</p>
-<p>This potential is commonly used to study the shock mechanics
-of FCC solids, as in Ravelo et al. <a class="reference internal" href="#ravelo"><span>(Ravelo)</span></a>.</p>
-<p>The following coefficients must be defined for each pair of atom
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the example
+Holian and Ravelo <A HREF = "#Holian">(Holian)</A>.
+</P>
+<P>This potential is commonly used to study the shock mechanics
+of FCC solids, as in Ravelo et al. <A HREF = "#Ravelo">(Ravelo)</A>.
+</P>
+<P>The following coefficients must be defined for each pair of atom
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the example
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands, or by mixing as described below:</p>
-<ul class="simple">
-<li>epsilon (energy units)</li>
-<li>sigma (distance units)</li>
-</ul>
-<p>Note that sigma is defined in the LJ formula as the zero-crossing
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands, or by mixing as described below:
+</P>
+<UL><LI>epsilon (energy units)
+<LI>sigma (distance units) 
+</UL>
+<P>Note that sigma is defined in the LJ formula as the zero-crossing
 distance for the potential, not as the energy minimum, which
 is located at rmin = 2^(1/6)*sigma. In the above example, sigma = 0.8908987,
-so rmin = 1.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+so rmin = 1.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distance for all of the lj/cut pair styles can be mixed.
-The default mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command
-for details.</p>
-<p>The lj/cubic pair style does not support the
-<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option,
+The default mix value is <I>geometric</I>.  See the "pair_modify" command
+for details.
+</P>
+<P>The lj/cubic pair style does not support the
+<A HREF = "pair_modify.html">pair_modify</A> shift option, 
 since pair interaction is already smoothed to 0.0 at the
-cutoff.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
-for this pair style.</p>
-<p>The lj/cubic pair style does not support the
-<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> tail option for adding long-range tail
+cutoff.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
+for this pair style.
+</P>
+<P>The lj/cubic pair style does not support the
+<A HREF = "pair_modify.html">pair_modify</A> tail option for adding long-range tail
 corrections to energy and pressure, since there are no corrections for
-a potential that goes to 0.0 at the cutoff.</p>
-<p>The lj/cubic pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do
-not need to be specified in an input script that reads a restart file.</p>
-<p>The lj/cubic pair style can only be used via the <em>pair</em>
-keyword of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not
-support the <em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="ravelo"><span id="holian"></span><strong>(Holian)</strong> Holian and Ravelo, Phys Rev B, 51, 11275 (1995).</p>
-<p><strong>(Ravelo)</strong> Ravelo, Holian, Germann and Lomdahl, Phys Rev B, 70, 014103 (2004).</p>
-</div>
-</div>
+a potential that goes to 0.0 at the cutoff.
+</P>
+<P>The lj/cubic pair style writes its information to <A HREF = "restart.html">binary
+restart files</A>, so pair_style and pair_coeff commands do
+not need to be specified in an input script that reads a restart file.
+</P>
+<P>The lj/cubic pair style can only be used via the <I>pair</I>
+keyword of the <A HREF = "run_style.html">run_style respa</A> command.  It does not
+support the <I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
+
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
+
+<A NAME = "Holian"></A>
+
+<A NAME = "Ravelo"></A><B>(Holian)</B> Holian and Ravelo, Phys Rev B, 51, 11275 (1995).
 
 
-           </div>
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-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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\ No newline at end of file
+<P><B>(Ravelo)</B> Ravelo, Holian, Germann and Lomdahl, Phys Rev B, 70, 014103 (2004).
+</P>
+</HTML>
diff --git a/doc/pair_lj_expand.html b/doc/pair_lj_expand.html
index 687f57ad10..4dc314a37e 100644
--- a/doc/pair_lj_expand.html
+++ b/doc/pair_lj_expand.html
@@ -1,289 +1,120 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="pair-style-lj-expand-command">
-<span id="index-0"></span><h1>pair_style lj/expand command<a class="headerlink" href="#pair-style-lj-expand-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-expand-cuda-command">
-<h1>pair_style lj/expand/cuda command<a class="headerlink" href="#pair-style-lj-expand-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-expand-gpu-command">
-<h1>pair_style lj/expand/gpu command<a class="headerlink" href="#pair-style-lj-expand-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-expand-omp-command">
-<h1>pair_style lj/expand/omp command<a class="headerlink" href="#pair-style-lj-expand-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/expand cutoff
-</pre></div>
-</div>
-<ul class="simple">
-<li>cutoff = global cutoff for lj/expand interactions (distance units)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/expand 2.5
+
+
+<HR>
+
+<H3>pair_style lj/expand command 
+</H3>
+<H3>pair_style lj/expand/cuda command 
+</H3>
+<H3>pair_style lj/expand/gpu command 
+</H3>
+<H3>pair_style lj/expand/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style lj/expand cutoff 
+</PRE>
+<UL><LI>cutoff = global cutoff for lj/expand interactions (distance units) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style lj/expand 2.5
 pair_coeff * * 1.0 1.0 0.5
-pair_coeff 1 1 1.0 1.0 -0.2 2.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>lj/expand</em> computes a LJ interaction with a distance shifted by
+pair_coeff 1 1 1.0 1.0 -0.2 2.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>lj/expand</I> computes a LJ interaction with a distance shifted by
 delta which can be useful when particles are of different sizes, since
 it is different that using different sigma values in a standard LJ
-formula:</p>
-<img alt="_images/pair_lj_expand.jpg" class="align-center" src="_images/pair_lj_expand.jpg" />
-<p>Rc is the cutoff which does not include the delta distance.  I.e. the
-actual force cutoff is the sum of cutoff + delta.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+formula:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_lj_expand.jpg">
+</CENTER>
+<P>Rc is the cutoff which does not include the delta distance.  I.e. the
+actual force cutoff is the sum of cutoff + delta.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands, or by mixing as described below:</p>
-<ul class="simple">
-<li>epsilon (energy units)</li>
-<li>sigma (distance units)</li>
-<li>delta (distance units)</li>
-<li>cutoff (distance units)</li>
-</ul>
-<p>The delta values can be positive or negative.  The last coefficient is
-optional.  If not specified, the global LJ cutoff is used.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands, or by mixing as described below:
+</P>
+<UL><LI>epsilon (energy units)
+<LI>sigma (distance units)
+<LI>delta (distance units)
+<LI>cutoff (distance units) 
+</UL>
+<P>The delta values can be positive or negative.  The last coefficient is
+optional.  If not specified, the global LJ cutoff is used.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the epsilon, sigma, and shift
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the epsilon, sigma, and shift
 coefficients and cutoff distance for this pair style can be mixed.
-Shift is always mixed via an <em>arithmetic</em> rule.  The other
+Shift is always mixed via an <I>arithmetic</I> rule.  The other
 coefficients are mixed according to the pair_modify mix value.  The
-default mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command for
-details.</p>
-<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
-option for the energy of the pair interaction.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
-for this pair style.</p>
-<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> tail
+default mix value is <I>geometric</I>.  See the "pair_modify" command for
+details.
+</P>
+<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> shift
+option for the energy of the pair interaction.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
+for this pair style.
+</P>
+<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> tail
 option for adding a long-range tail correction to the energy and
-pressure of the pair interaction.</p>
-<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+pressure of the pair interaction.
+</P>
+<P>This pair style writes its information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
 
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+<P><B>Restrictions:</B> none
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+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/pair_lj_long.html b/doc/pair_lj_long.html
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+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="pair-style-lj-long-coul-long-command">
-<span id="index-0"></span><h1>pair_style lj/long/coul/long command<a class="headerlink" href="#pair-style-lj-long-coul-long-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-long-coul-long-omp-command">
-<h1>pair_style lj/long/coul/long/omp command<a class="headerlink" href="#pair-style-lj-long-coul-long-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-long-coul-long-opt-command">
-<h1>pair_style lj/long/coul/long/opt command<a class="headerlink" href="#pair-style-lj-long-coul-long-opt-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-long-tip4p-long-command">
-<h1>pair_style lj/long/tip4p/long command<a class="headerlink" href="#pair-style-lj-long-tip4p-long-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style style args
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>lj/long/coul/long</em> or <em>lj/long/tip4p/long</em></li>
-<li>args = list of arguments for a particular style</li>
-</ul>
-<pre class="literal-block">
-<em>lj/long/coul/long</em> args = flag_lj flag_coul cutoff (cutoff2)
-    flag_lj = <em>long</em> or <em>cut</em> or <em>off</em>
-      <em>long</em> = use Kspace long-range summation for dispersion 1/r^6 term
-      <em>cut</em> = use a cutoff on dispersion 1/r^6 term
-      <em>off</em> = omit disperion 1/r^6 term entirely
-    flag_coul = <em>long</em> or <em>off</em>
-      <em>long</em> = use Kspace long-range summation for Coulombic 1/r term
-      <em>off</em> = omit Coulombic term
+
+
+<HR>
+
+<H3>pair_style lj/long/coul/long command 
+</H3>
+<H3>pair_style lj/long/coul/long/omp command 
+</H3>
+<H3>pair_style lj/long/coul/long/opt command 
+</H3>
+<H3>pair_style lj/long/tip4p/long command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style style args 
+</PRE>
+<UL><LI>style = <I>lj/long/coul/long</I> or <I>lj/long/tip4p/long</I>
+<LI>args = list of arguments for a particular style 
+</UL>
+<PRE>  <I>lj/long/coul/long</I> args = flag_lj flag_coul cutoff (cutoff2)
+    flag_lj = <I>long</I> or <I>cut</I> or <I>off</I>
+      <I>long</I> = use Kspace long-range summation for dispersion 1/r^6 term
+      <I>cut</I> = use a cutoff on dispersion 1/r^6 term
+      <I>off</I> = omit disperion 1/r^6 term entirely
+    flag_coul = <I>long</I> or <I>off</I>
+      <I>long</I> = use Kspace long-range summation for Coulombic 1/r term
+      <I>off</I> = omit Coulombic term
     cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>lj/long/tip4p/long</em> args = flag_lj flag_coul otype htype btype atype qdist cutoff (cutoff2)
-    flag_lj = <em>long</em> or <em>cut</em>
-      <em>long</em> = use Kspace long-range summation for dispersion 1/r^6 term
-      <em>cut</em> = use a cutoff
-    flag_coul = <em>long</em> or <em>off</em>
-      <em>long</em> = use Kspace long-range summation for Coulombic 1/r term
-      <em>off</em> = omit Coulombic term
+  <I>lj/long/tip4p/long</I> args = flag_lj flag_coul otype htype btype atype qdist cutoff (cutoff2)
+    flag_lj = <I>long</I> or <I>cut</I>
+      <I>long</I> = use Kspace long-range summation for dispersion 1/r^6 term
+      <I>cut</I> = use a cutoff
+    flag_coul = <I>long</I> or <I>off</I>
+      <I>long</I> = use Kspace long-range summation for Coulombic 1/r term
+      <I>off</I> = omit Coulombic term
     otype,htype = atom types for TIP4P O and H
     btype,atype = bond and angle types for TIP4P waters
     qdist = distance from O atom to massless charge (distance units)
     cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/long/coul/long cut off 2.5
+    cutoff2 = global cutoff for Coulombic (optional) (distance units) 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style lj/long/coul/long cut off 2.5
 pair_style lj/long/coul/long cut long 2.5 4.0
 pair_style lj/long/coul/long long long 2.5 4.0
 pair_coeff * * 1 1
-pair_coeff 1 1 1 3 4
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/long/tip4p/long long long 1 2 7 8 0.15 12.0
+pair_coeff 1 1 1 3 4 
+</PRE>
+<PRE>pair_style lj/long/tip4p/long long long 1 2 7 8 0.15 12.0
 pair_style lj/long/tip4p/long long long 1 2 7 8 0.15 12.0 10.0
 pair_coeff * * 100.0 3.0
-pair_coeff 1 1 100.0 3.5 9.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>lj/long/coul/long</em> computes the standard 12/6 Lennard-Jones and
-Coulombic potentials, given by</p>
-<img alt="_images/pair_lj.jpg" class="align-center" src="_images/pair_lj.jpg" />
-<img alt="_images/pair_coulomb.jpg" class="align-center" src="_images/pair_coulomb.jpg" />
-<p>where C is an energy-conversion constant, Qi and Qj are the charges on
+pair_coeff 1 1 100.0 3.5 9.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>lj/long/coul/long</I> computes the standard 12/6 Lennard-Jones and
+Coulombic potentials, given by
+</P>
+<CENTER><IMG SRC = "Eqs/pair_lj.jpg">
+</CENTER>
+<CENTER><IMG SRC = "Eqs/pair_coulomb.jpg">
+</CENTER>
+<P>where C is an energy-conversion constant, Qi and Qj are the charges on
 the 2 atoms, epsilon is the dielectric constant which can be set by
-the <a class="reference internal" href="dielectric.html"><em>dielectric</em></a> command, and Rc is the cutoff.  If
+the <A HREF = "dielectric.html">dielectric</A> command, and Rc is the cutoff.  If
 one cutoff is specified in the pair_style command, it is used for both
 the LJ and Coulombic terms.  If two cutoffs are specified, they are
-used as cutoffs for the LJ and Coulombic terms respectively.</p>
-<p>The purpose of this pair style is to capture long-range interactions
+used as cutoffs for the LJ and Coulombic terms respectively.
+</P>
+<P>The purpose of this pair style is to capture long-range interactions
 resulting from both attractive 1/r^6 Lennard-Jones and Coulombic 1/r
-interactions.  This is done by use of the <em>flag_lj</em> and <em>flag_coul</em>
-settings.  The <a class="reference internal" href="#veld"><span>In &#8216;t Veld</span></a> paper has more details on when it is
+interactions.  This is done by use of the <I>flag_lj</I> and <I>flag_coul</I>
+settings.  The <A HREF = "#Veld">In 't Veld</A> paper has more details on when it is
 appropriate to include long-range 1/r^6 interactions, using this
-potential.</p>
-<p>Style <em>lj/long/tip4p/long</em> implements the TIP4P water model of
-<a class="reference internal" href="pair_lj.html#jorgensen"><span>(Jorgensen)</span></a>, which introduces a massless site located a
+potential.
+</P>
+<P>Style <I>lj/long/tip4p/long</I> implements the TIP4P water model of
+<A HREF = "#Jorgensen">(Jorgensen)</A>, which introduces a massless site located a
 short distance away from the oxygen atom along the bisector of the HOH
 angle.  The atomic types of the oxygen and hydrogen atoms, the bond
 and angle types for OH and HOH interactions, and the distance to the
-massless charge site are specified as pair_style arguments.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">For each TIP4P water molecule in your system, the atom
+massless charge site are specified as pair_style arguments.
+</P>
+<P>IMPORTANT NOTE: For each TIP4P water molecule in your system, the atom
 IDs for the O and 2 H atoms must be consecutive, with the O atom
-first.  This is to enable LAMMPS to &#8220;find&#8221; the 2 H atoms associated
+first.  This is to enable LAMMPS to "find" the 2 H atoms associated
 with each O atom.  For example, if the atom ID of an O atom in a TIP4P
-water molecule is 500, then its 2 H atoms must have IDs 501 and 502.</p>
-</div>
-<p>See the <a class="reference internal" href="Section_howto.html#howto-8"><span>howto section</span></a> for more
+water molecule is 500, then its 2 H atoms must have IDs 501 and 502.
+</P>
+<P>See the <A HREF = "Section_howto.html#howto_8">howto section</A> for more
 information on how to use the TIP4P pair style.  Note that the
 neighobr list cutoff for Coulomb interactions is effectively extended
 by a distance 2*qdist when using the TIP4P pair style, to account for
 the offset distance of the fictitious charges on O atoms in water
 molecules.  Thus it is typically best in an efficiency sense to use a
-LJ cutoff &gt;= Coulomb cutoff + 2*qdist, to shrink the size of the
+LJ cutoff >= Coulomb cutoff + 2*qdist, to shrink the size of the
 neighbor list.  This leads to slightly larger cost for the long-range
-calculation, so you can test the trade-off for your model.</p>
-<p>If <em>flag_lj</em> is set to <em>long</em>, no cutoff is used on the LJ 1/r^6
+calculation, so you can test the trade-off for your model.
+</P>
+<P>If <I>flag_lj</I> is set to <I>long</I>, no cutoff is used on the LJ 1/r^6
 dispersion term.  The long-range portion can be calculated by using
-the <a class="reference internal" href="kspace_style.html"><em>kspace_style ewald/disp or pppm/disp</em></a> commands.
+the <A HREF = "kspace_style.html">kspace_style ewald/disp or pppm/disp</A> commands.
 The specified LJ cutoff then determines which portion of the LJ
 interactions are computed directly by the pair potential versus which
 part is computed in reciprocal space via the Kspace style.  If
-<em>flag_lj</em> is set to <em>cut</em>, the LJ interactions are simply cutoff, as
-with <a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut</em></a>.</p>
-<p>If <em>flag_coul</em> is set to <em>long</em>, no cutoff is used on the Coulombic
+<I>flag_lj</I> is set to <I>cut</I>, the LJ interactions are simply cutoff, as
+with <A HREF = "pair_lj.html">pair_style lj/cut</A>.
+</P>
+<P>If <I>flag_coul</I> is set to <I>long</I>, no cutoff is used on the Coulombic
 interactions.  The long-range portion can calculated by using any of
-several <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command options such as
-<em>pppm</em> or <em>ewald</em>.  Note that if <em>flag_lj</em> is also set to long, then
-the <em>ewald/disp</em> or <em>pppm/disp</em> Kspace style needs to be used to
+several <A HREF = "kspace_style.html">kspace_style</A> command options such as
+<I>pppm</I> or <I>ewald</I>.  Note that if <I>flag_lj</I> is also set to long, then
+the <I>ewald/disp</I> or <I>pppm/disp</I> Kspace style needs to be used to
 perform the long-range calculations for both the LJ and Coulombic
-interactions.  If <em>flag_coul</em> is set to <em>off</em>, Coulombic interactions
-are not computed.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+interactions.  If <I>flag_coul</I> is set to <I>off</I>, Coulombic interactions
+are not computed.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands, or by mixing as described below:</p>
-<ul class="simple">
-<li>epsilon (energy units)</li>
-<li>sigma (distance units)</li>
-<li>cutoff1 (distance units)</li>
-<li>cutoff2 (distance units)</li>
-</ul>
-<p>Note that sigma is defined in the LJ formula as the zero-crossing
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands, or by mixing as described below:
+</P>
+<UL><LI>epsilon (energy units)
+<LI>sigma (distance units)
+<LI>cutoff1 (distance units)
+<LI>cutoff2 (distance units) 
+</UL>
+<P>Note that sigma is defined in the LJ formula as the zero-crossing
 distance for the potential, not as the energy minimum at 2^(1/6)
-sigma.</p>
-<p>The latter 2 coefficients are optional.  If not specified, the global
+sigma.
+</P>
+<P>The latter 2 coefficients are optional.  If not specified, the global
 LJ and Coulombic cutoffs specified in the pair_style command are used.
 If only one cutoff is specified, it is used as the cutoff for both LJ
 and Coulombic interactions for this type pair.  If both coefficients
 are specified, they are used as the LJ and Coulombic cutoffs for this
-type pair.</p>
-<p>Note that if you are using <em>flag_lj</em> set to <em>long</em>, you
+type pair.
+</P>
+<P>Note that if you are using <I>flag_lj</I> set to <I>long</I>, you
 cannot specify a LJ cutoff for an atom type pair, since only one
-global LJ cutoff is allowed.  Similarly, if you are using <em>flag_coul</em>
-set to <em>long</em>, you cannot specify a Coulombic cutoff for an atom type
-pair, since only one global Coulombic cutoff is allowed.</p>
-<p>For <em>lj/long/tip4p/long</em> only the LJ cutoff can be specified
+global LJ cutoff is allowed.  Similarly, if you are using <I>flag_coul</I>
+set to <I>long</I>, you cannot specify a Coulombic cutoff for an atom type
+pair, since only one global Coulombic cutoff is allowed.
+</P>
+<P>For <I>lj/long/tip4p/long</I> only the LJ cutoff can be specified
 since a Coulombic cutoff cannot be specified for an individual I,J
 type pair.  All type pairs use the same global Coulombic cutoff
-specified in the pair_style command.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+specified in the pair_style command.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distance for all of the lj/long pair styles can be mixed.
-The default mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command
-for details.</p>
-<p>These pair styles support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
+The default mix value is <I>geometric</I>.  See the "pair_modify" command
+for details.
+</P>
+<P>These pair styles support the <A HREF = "pair_modify.html">pair_modify</A> shift
 option for the energy of the Lennard-Jones portion of the pair
-interaction, assuming <em>flag_lj</em> is <em>cut</em>.</p>
-<p>These pair styles support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table and
+interaction, assuming <I>flag_lj</I> is <I>cut</I>.
+</P>
+<P>These pair styles support the <A HREF = "pair_modify.html">pair_modify</A> table and
 table/disp options since they can tabulate the short-range portion of
-the long-range Coulombic and dispersion interactions.</p>
-<p>Thes pair styles do not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+the long-range Coulombic and dispersion interactions.
+</P>
+<P>Thes pair styles do not support the <A HREF = "pair_modify.html">pair_modify</A>
 tail option for adding a long-range tail correction to the
-Lennard-Jones portion of the energy and pressure.</p>
-<p>These pair styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-<p>The pair lj/long/coul/long styles support the use of the <em>inner</em>,
-<em>middle</em>, and <em>outer</em> keywords of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a>
+Lennard-Jones portion of the energy and pressure.
+</P>
+<P>These pair styles write their information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+</P>
+<P>The pair lj/long/coul/long styles support the use of the <I>inner</I>,
+<I>middle</I>, and <I>outer</I> keywords of the <A HREF = "run_style.html">run_style respa</A>
 command, meaning the pairwise forces can be partitioned by distance at
 different levels of the rRESPA hierarchy.  See the
-<a class="reference internal" href="run_style.html"><em>run_style</em></a> command for details.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>These styles are part of the KSPACE package.  They are only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.  Note that
-the KSPACE package is installed by default.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="veld"><strong>(In &#8216;t Veld)</strong> In &#8216;t Veld, Ismail, Grest, J Chem Phys (accepted) (2007).</p>
-</div>
-</div>
+<A HREF = "run_style.html">run_style</A> command for details.
+</P>
+<HR>
 
+<P><B>Restrictions:</B>
+</P>
+<P>These styles are part of the KSPACE package.  They are only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.  Note that
+the KSPACE package is installed by default.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
-           </div>
-          </div>
-          <footer>
-  
+<A NAME = "Veld"></A>
 
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-        &copy; Copyright .
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-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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+<P><B>(In 't Veld)</B> In 't Veld, Ismail, Grest, J Chem Phys (accepted) (2007).
+</P>
+</HTML>
diff --git a/doc/pair_lj_sf.html b/doc/pair_lj_sf.html
index 8fdc8328a5..582c4604e8 100644
--- a/doc/pair_lj_sf.html
+++ b/doc/pair_lj_sf.html
@@ -1,281 +1,121 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="pair-style-lj-sf-command">
-<span id="index-0"></span><h1>pair_style lj/sf command<a class="headerlink" href="#pair-style-lj-sf-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-sf-omp-command">
-<h1>pair_style lj/sf/omp command<a class="headerlink" href="#pair-style-lj-sf-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/sf cutoff
-</pre></div>
-</div>
-<ul class="simple">
-<li>cutoff = global cutoff for Lennard-Jones interactions (distance units)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/sf 2.5
+
+
+<HR>
+
+<H3>pair_style lj/sf command 
+</H3>
+<H3>pair_style lj/sf/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style lj/sf cutoff 
+</PRE>
+<UL><LI>cutoff = global cutoff for Lennard-Jones interactions (distance units) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style lj/sf 2.5
 pair_coeff * * 1.0 1.0
-pair_coeff 1 1 1.0 1.0 3.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>lj/sf</em> computes a truncated and force-shifted LJ interaction
+pair_coeff 1 1 1.0 1.0 3.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>lj/sf</I> computes a truncated and force-shifted LJ interaction
 (Shifted Force Lennard-Jones), so that both the potential and the
-force go continuously to zero at the cutoff <a class="reference internal" href="#toxvaerd"><span>(Toxvaerd)</span></a>:</p>
-<img alt="_images/pair_lj_sf.jpg" class="align-center" src="_images/pair_lj_sf.jpg" />
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+force go continuously to zero at the cutoff <A HREF = "#Toxvaerd">(Toxvaerd)</A>:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_lj_sf.jpg">
+</CENTER>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands, or by mixing as described below:</p>
-<ul class="simple">
-<li>epsilon (energy units)</li>
-<li>sigma (distance units)</li>
-<li>cutoff (distance units)</li>
-</ul>
-<p>The last coefficient is optional. If not specified, the global
-LJ cutoff specified in the pair_style command is used.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands, or by mixing as described below:
+</P>
+<UL><LI>epsilon (energy units)
+<LI>sigma (distance units)
+<LI>cutoff (distance units) 
+</UL>
+<P>The last coefficient is optional. If not specified, the global
+LJ cutoff specified in the pair_style command is used.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the epsilon and sigma
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the epsilon and sigma
 coefficients and cutoff distance for this pair style can be mixed.
 Rin is a cutoff value and is mixed like the cutoff. The
-default mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command for
-details.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option is not relevant for
-this pair style, since the pair interaction goes to 0.0 at the cutoff.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
-for this pair style.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+default mix value is <I>geometric</I>.  See the "pair_modify" command for
+details.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> shift option is not relevant for
+this pair style, since the pair interaction goes to 0.0 at the cutoff.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
+for this pair style.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
 tail option for adding long-range tail corrections to energy and
 pressure, since the energy of the pair interaction is smoothed to 0.0
-at the cutoff.</p>
-<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This pair style is part of the USER-MISC package.  It is only enabled
-if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="toxvaerd"><strong>(Toxvaerd)</strong> Toxvaerd, Dyre, J Chem Phys, 134, 081102 (2011).</p>
-</div>
-</div>
+at the cutoff.
+</P>
+<P>This pair style writes its information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
 
+<P><B>Restrictions:</B>
+</P>
+<P>This pair style is part of the USER-MISC package.  It is only enabled
+if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
-           </div>
-          </div>
-          <footer>
-  
+<A NAME = "Toxvaerd"></A>
 
-  <hr/>
-
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-    <p>
-        &copy; Copyright .
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-  </div>
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-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
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-        };
-    </script>
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\ No newline at end of file
+<P><B>(Toxvaerd)</B> Toxvaerd, Dyre, J Chem Phys, 134, 081102 (2011).
+</P>
+</HTML>
diff --git a/doc/pair_lj_smooth.html b/doc/pair_lj_smooth.html
index 0e4d18b6e3..f5d381fe3f 100644
--- a/doc/pair_lj_smooth.html
+++ b/doc/pair_lj_smooth.html
@@ -1,298 +1,130 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="pair-style-lj-smooth-command">
-<span id="index-0"></span><h1>pair_style lj/smooth command<a class="headerlink" href="#pair-style-lj-smooth-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-smooth-cuda-command">
-<h1>pair_style lj/smooth/cuda command<a class="headerlink" href="#pair-style-lj-smooth-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-smooth-omp-command">
-<h1>pair_style lj/smooth/omp command<a class="headerlink" href="#pair-style-lj-smooth-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/smooth Rin Rc
-</pre></div>
-</div>
-<ul class="simple">
-<li>Rin = inner cutoff beyond which force smoothing will be applied (distance units)</li>
-<li>Rc = outer cutoff for lj/smooth interactions (distance units)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/smooth 8.0 10.0
+
+
+<HR>
+
+<H3>pair_style lj/smooth command 
+</H3>
+<H3>pair_style lj/smooth/cuda command 
+</H3>
+<H3>pair_style lj/smooth/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style lj/smooth Rin Rc 
+</PRE>
+<UL><LI>Rin = inner cutoff beyond which force smoothing will be applied (distance units)
+<LI>Rc = outer cutoff for lj/smooth interactions (distance units) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style lj/smooth 8.0 10.0
 pair_coeff * * 10.0 1.5
-pair_coeff 1 1 20.0 1.3 7.0 9.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>lj/smooth</em> computes a LJ interaction with a force smoothing
-applied between the inner and outer cutoff.</p>
-<img alt="_images/pair_lj_smooth.jpg" class="align-center" src="_images/pair_lj_smooth.jpg" />
-<p>The polynomial coefficients C1, C2, C3, C4 are computed by LAMMPS to
+pair_coeff 1 1 20.0 1.3 7.0 9.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>lj/smooth</I> computes a LJ interaction with a force smoothing
+applied between the inner and outer cutoff.
+</P>
+<CENTER><IMG SRC = "Eqs/pair_lj_smooth.jpg">
+</CENTER>
+<P>The polynomial coefficients C1, C2, C3, C4 are computed by LAMMPS to
 cause the force to vary smoothly from the inner cutoff Rin to the
-outer cutoff Rc.</p>
-<p>At the inner cutoff the force and its 1st derivative
+outer cutoff Rc. 
+</P>
+<P>At the inner cutoff the force and its 1st derivative
 will match the unsmoothed LJ formula.  At the outer cutoff the force
-and its 1st derivative will be 0.0.  The inner cutoff cannot be 0.0.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">this force smoothing causes the energy to be
+and its 1st derivative will be 0.0.  The inner cutoff cannot be 0.0.
+</P>
+<P>IMPORTANT NOTE: this force smoothing causes the energy to be
 discontinuous both in its values and 1st derivative.  This can lead to
 poor energy conservation and may require the use of a thermostat.
 Plot the energy and force resulting from this formula via the
-<a class="reference internal" href="pair_write.html"><em>pair_write</em></a> command to see the effect.</p>
-</div>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+<A HREF = "pair_write.html">pair_write</A> command to see the effect.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands, or by mixing as described below:</p>
-<ul class="simple">
-<li>epsilon (energy units)</li>
-<li>sigma (distance units)</li>
-<li>innner (distance units)</li>
-<li>outer (distance units)</li>
-</ul>
-<p>The last 2 coefficients are optional inner and outer cutoffs.  If not
-specified, the global values for Rin and Rc are used.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands, or by mixing as described below:
+</P>
+<UL><LI>epsilon (energy units)
+<LI>sigma (distance units)
+<LI>innner (distance units)
+<LI>outer (distance units) 
+</UL>
+<P>The last 2 coefficients are optional inner and outer cutoffs.  If not
+specified, the global values for Rin and Rc are used.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the epsilon, sigma, Rin
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the epsilon, sigma, Rin
 coefficients and the cutoff distance for this pair style can be mixed.
 Rin is a cutoff value and is mixed like the cutoff.  The other
 coefficients are mixed according to the pair_modify mix option.  The
-default mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command for
-details.</p>
-<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
-option for the energy of the pair interaction.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
-for this pair style.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+default mix value is <I>geometric</I>.  See the "pair_modify" command for
+details.
+</P>
+<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> shift
+option for the energy of the pair interaction.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
+for this pair style.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
 tail option for adding long-range tail corrections to energy and
 pressure, since the energy of the pair interaction is smoothed to 0.0
-at the cutoff.</p>
-<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_lj_smooth_linear.html"><em>pair lj/smooth/linear</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+at the cutoff.
+</P>
+<P>This pair style writes its information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
 
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\ No newline at end of file
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_lj_smooth_linear.html">pair
+lj/smooth/linear</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/pair_lj_smooth_linear.html b/doc/pair_lj_smooth_linear.html
index 7ce8a5e9db..43f35bbba1 100644
--- a/doc/pair_lj_smooth_linear.html
+++ b/doc/pair_lj_smooth_linear.html
@@ -1,278 +1,111 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-  <div class="section" id="pair-style-lj-smooth-linear-command">
-<span id="index-0"></span><h1>pair_style lj/smooth/linear command<a class="headerlink" href="#pair-style-lj-smooth-linear-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-smooth-linear-omp-command">
-<h1>pair_style lj/smooth/linear/omp command<a class="headerlink" href="#pair-style-lj-smooth-linear-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/smooth/linear Rc
-</pre></div>
-</div>
-<ul class="simple">
-<li>Rc = cutoff for lj/smooth/linear interactions (distance units)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/smooth/linear 5.456108274435118
+
+
+<HR>
+
+<H3>pair_style lj/smooth/linear command 
+</H3>
+<H3>pair_style lj/smooth/linear/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style lj/smooth/linear Rc 
+</PRE>
+<UL><LI>Rc = cutoff for lj/smooth/linear interactions (distance units) 
+</UL>
+<P><B>Examples:</B> 
+</P>
+<PRE>pair_style lj/smooth/linear 5.456108274435118
 pair_coeff * * 0.7242785984051078 2.598146797350056
-pair_coeff 1 1 20.0 1.3 9.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>lj/smooth/linear</em> computes a LJ interaction that combines the
+pair_coeff 1 1 20.0 1.3 9.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>lj/smooth/linear</I> computes a LJ interaction that combines the
 standard 12/6 Lennard-Jones function and subtracts a linear term that
-includes the cutoff distance Rc, as in this formula:</p>
-<img alt="_images/pair_lj_smooth_linear.jpg" class="align-center" src="_images/pair_lj_smooth_linear.jpg" />
-<p>At the cutoff Rc, the energy and force (its 1st derivative) will be 0.0.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+includes the cutoff distance Rc, as in this formula:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_lj_smooth_linear.jpg">
+</CENTER>
+<P>At the cutoff Rc, the energy and force (its 1st derivative) will be 0.0.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands, or by mixing as described below:</p>
-<ul class="simple">
-<li>epsilon (energy units)</li>
-<li>sigma (distance units)</li>
-<li>cutoff (distance units)</li>
-</ul>
-<p>The last coefficient is optional.  If not specified, the global value
-for Rc is used.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands, or by mixing as described below:
+</P>
+<UL><LI>epsilon (energy units)
+<LI>sigma (distance units)
+<LI>cutoff (distance units) 
+</UL>
+<P>The last coefficient is optional.  If not specified, the global value
+for Rc is used.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distance can be mixed. The default mix value is geometric.
-See the &#8220;pair_modify&#8221; command for details.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift option for the energy of the pair interaction.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant for
-this pair style.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+See the "pair_modify" command for details.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift option for the energy of the pair interaction.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant for
+this pair style.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
 tail option for adding long-range tail corrections to energy and
 pressure, since the energy of the pair interaction is smoothed to 0.0
-at the cutoff.</p>
-<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_lj_smooth.html"><em>pair lj/smooth</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+at the cutoff.
+</P>
+<P>This pair style writes its information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
 
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+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_lj_smooth.html">pair lj/smooth</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/pair_lj_soft.html b/doc/pair_lj_soft.html
index 168b97ea82..9b49d3a3ab 100644
--- a/doc/pair_lj_soft.html
+++ b/doc/pair_lj_soft.html
@@ -1,471 +1,299 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-            
-  <div class="section" id="pair-style-lj-cut-soft-command">
-<span id="index-0"></span><h1>pair_style lj/cut/soft command<a class="headerlink" href="#pair-style-lj-cut-soft-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-soft-omp-command">
-<h1>pair_style lj/cut/soft/omp command<a class="headerlink" href="#pair-style-lj-cut-soft-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-coul-cut-soft-command">
-<h1>pair_style lj/cut/coul/cut/soft command<a class="headerlink" href="#pair-style-lj-cut-coul-cut-soft-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-coul-cut-soft-omp-command">
-<h1>pair_style lj/cut/coul/cut/soft/omp command<a class="headerlink" href="#pair-style-lj-cut-coul-cut-soft-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-coul-long-soft-command">
-<h1>pair_style lj/cut/coul/long/soft command<a class="headerlink" href="#pair-style-lj-cut-coul-long-soft-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-coul-long-soft-omp-command">
-<h1>pair_style lj/cut/coul/long/soft/omp command<a class="headerlink" href="#pair-style-lj-cut-coul-long-soft-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-tip4p-long-soft-command">
-<h1>pair_style lj/cut/tip4p/long/soft command<a class="headerlink" href="#pair-style-lj-cut-tip4p-long-soft-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-cut-tip4p-long-soft-omp-command">
-<h1>pair_style lj/cut/tip4p/long/soft/omp command<a class="headerlink" href="#pair-style-lj-cut-tip4p-long-soft-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-charmm-coul-long-soft-command">
-<h1>pair_style lj/charmm/coul/long/soft command<a class="headerlink" href="#pair-style-lj-charmm-coul-long-soft-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-charmm-coul-long-soft-omp-command">
-<h1>pair_style lj/charmm/coul/long/soft/omp command<a class="headerlink" href="#pair-style-lj-charmm-coul-long-soft-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-coul-cut-soft-command">
-<h1>pair_style coul/cut/soft command<a class="headerlink" href="#pair-style-coul-cut-soft-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-coul-cut-soft-omp-command">
-<h1>pair_style coul/cut/soft/omp command<a class="headerlink" href="#pair-style-coul-cut-soft-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-coul-long-soft-command">
-<h1>pair_style coul/long/soft command<a class="headerlink" href="#pair-style-coul-long-soft-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-coul-long-soft-omp-command">
-<h1>pair_style coul/long/soft/omp command<a class="headerlink" href="#pair-style-coul-long-soft-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-tip4p-long-soft-command">
-<h1>pair_style tip4p/long/soft command<a class="headerlink" href="#pair-style-tip4p-long-soft-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-tip4p-long-soft-omp-command">
-<h1>pair_style tip4p/long/soft/omp command<a class="headerlink" href="#pair-style-tip4p-long-soft-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style style args
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>lj/cut/soft</em> or <em>lj/cut/coul/cut/soft</em> or <em>lj/cut/coul/long/soft</em> or <em>lj/cut/tip4p/long/soft</em> or <em>lj/charmm/coul/long/soft</em> or <em>coul/cut/soft</em> or <em>coul/long/soft</em> or <em>tip4p/long/soft</em></li>
-<li>args = list of arguments for a particular style</li>
-</ul>
-<pre class="literal-block">
-<em>lj/cut/soft</em> args = n alpha_lj cutoff
+
+
+<HR>
+
+<H3>pair_style lj/cut/soft command 
+</H3>
+<H3>pair_style lj/cut/soft/omp command 
+</H3>
+<H3>pair_style lj/cut/coul/cut/soft command 
+</H3>
+<H3>pair_style lj/cut/coul/cut/soft/omp command 
+</H3>
+<H3>pair_style lj/cut/coul/long/soft command 
+</H3>
+<H3>pair_style lj/cut/coul/long/soft/omp command 
+</H3>
+<H3>pair_style lj/cut/tip4p/long/soft command 
+</H3>
+<H3>pair_style lj/cut/tip4p/long/soft/omp command 
+</H3>
+<H3>pair_style lj/charmm/coul/long/soft command 
+</H3>
+<H3>pair_style lj/charmm/coul/long/soft/omp command 
+</H3>
+<H3>pair_style coul/cut/soft command 
+</H3>
+<H3>pair_style coul/cut/soft/omp command 
+</H3>
+<H3>pair_style coul/long/soft command 
+</H3>
+<H3>pair_style coul/long/soft/omp command 
+</H3>
+<H3>pair_style tip4p/long/soft command 
+</H3>
+<H3>pair_style tip4p/long/soft/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style style args 
+</PRE>
+<UL><LI>style = <I>lj/cut/soft</I> or <I>lj/cut/coul/cut/soft</I> or <I>lj/cut/coul/long/soft</I> or <I>lj/cut/tip4p/long/soft</I> or <I>lj/charmm/coul/long/soft</I> or <I>coul/cut/soft</I> or <I>coul/long/soft</I> or <I>tip4p/long/soft</I>
+<LI>args = list of arguments for a particular style 
+</UL>
+<PRE>  <I>lj/cut/soft</I> args = n alpha_lj cutoff
     n, alpha_LJ = parameters of soft-core potential
     cutoff = global cutoff for Lennard-Jones interactions (distance units)
-  <em>lj/cut/coul/cut/soft</em> args = n alpha_LJ alpha_C cutoff (cutoff2)
+  <I>lj/cut/coul/cut/soft</I> args = n alpha_LJ alpha_C cutoff (cutoff2)
     n, alpha_LJ, alpha_C = parameters of soft-core potential
     cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>lj/cut/coul/long/soft</em> args = n alpha_LJ alpha_C cutoff
+  <I>lj/cut/coul/long/soft</I> args = n alpha_LJ alpha_C cutoff
     n, alpha_LJ, alpha_C = parameters of the soft-core potential
     cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>lj/cut/tip4p/long/soft</em> args = otype htype btype atype qdist n alpha_LJ alpha_C cutoff (cutoff2)
+  <I>lj/cut/tip4p/long/soft</I> args = otype htype btype atype qdist n alpha_LJ alpha_C cutoff (cutoff2)
     otype,htype = atom types for TIP4P O and H
     btype,atype = bond and angle types for TIP4P waters
     qdist = distance from O atom to massless charge (distance units)
     n, alpha_LJ, alpha_C = parameters of the soft-core potential
     cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>lj/charmm/coul/long/soft</em> args = n alpha_LJ alpha_C inner outer (cutoff)
+  <I>lj/charmm/coul/long/soft</I> args = n alpha_LJ alpha_C inner outer (cutoff)
     n, alpha_LJ, alpha_C = parameters of the soft-core potential
     inner, outer = global switching cutoffs for LJ (and Coulombic if only 5 args)
     cutoff = global cutoff for Coulombic (optional, outer is Coulombic cutoff if only 5 args)
-  <em>coul/cut/soft</em> args = n alpha_C cutoff
+  <I>coul/cut/soft</I> args = n alpha_C cutoff
     n, alpha_C = parameters of the soft-core potential
     cutoff = global cutoff for Coulomb interactions (distance units)
-  <em>coul/long/soft</em> args = n alpha_C cutoff
+  <I>coul/long/soft</I> args = n alpha_C cutoff
     n, alpha_C = parameters of the soft-core potential
     cutoff = global cutoff for Coulomb interactions (distance units)
-  <em>tip4p/long/soft</em> args = otype htype btype atype qdist n alpha_C cutoff
+  <I>tip4p/long/soft</I> args = otype htype btype atype qdist n alpha_C cutoff
     otype,htype = atom types for TIP4P O and H
     btype,atype = bond and angle types for TIP4P waters
     qdist = distance from O atom to massless charge (distance units)
     n, alpha_C = parameters of the soft-core potential
     cutoff = global cutoff for Coulomb interactions (distance units)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/soft 2.0 0.5 9.5
+
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style lj/cut/soft 2.0 0.5 9.5
 pair_coeff * * 0.28 3.1 1.0
-pair_coeff 1 1 0.28 3.1 1.0 9.5
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/coul/cut/soft 2.0 0.5 10.0 9.5
+pair_coeff 1 1 0.28 3.1 1.0 9.5 
+</PRE>
+<PRE>pair_style lj/cut/coul/cut/soft 2.0 0.5 10.0 9.5
 pair_style lj/cut/coul/cut/soft 2.0 0.5 10.0 9.5 9.5
 pair_coeff * * 0.28 3.1 1.0
 pair_coeff 1 1 0.28 3.1 0.5 10.0
-pair_coeff 1 1 0.28 3.1 0.5 10.0 9.5
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/coul/long/soft 2.0 0.5 10.0 9.5
+pair_coeff 1 1 0.28 3.1 0.5 10.0 9.5 
+</PRE>
+<PRE>pair_style lj/cut/coul/long/soft 2.0 0.5 10.0 9.5
 pair_style lj/cut/coul/long/soft 2.0 0.5 10.0 9.5 9.5
 pair_coeff * * 0.28 3.1 1.0
 pair_coeff 1 1 0.28 3.1 0.0 10.0
-pair_coeff 1 1 0.28 3.1 0.0 10.0 9.5
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/tip4p/long/soft 1 2 7 8 0.15 2.0 0.5 10.0 9.8
+pair_coeff 1 1 0.28 3.1 0.0 10.0 9.5 
+</PRE>
+<PRE>pair_style lj/cut/tip4p/long/soft 1 2 7 8 0.15 2.0 0.5 10.0 9.8
 pair_style lj/cut/tip4p/long/soft 1 2 7 8 0.15 2.0 0.5 10.0 9.8 9.5
 pair_coeff * * 0.155 3.1536 1.0
-pair_coeff 1 1 0.155 3.1536 1.0 9.5
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/charmm/coul/long 2.0 0.5 10.0 8.0 10.0
+pair_coeff 1 1 0.155 3.1536 1.0 9.5 
+</PRE>
+<PRE>pair_style lj/charmm/coul/long 2.0 0.5 10.0 8.0 10.0
 pair_style lj/charmm/coul/long 2.0 0.5 10.0 8.0 10.0 9.0
 pair_coeff * * 0.28 3.1 1.0
-pair_coeff 1 1 0.28 3.1 1.0 0.14 3.1
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style coul/long/soft 1.0 10.0 9.5
+pair_coeff 1 1 0.28 3.1 1.0 0.14 3.1 
+</PRE>
+<PRE>pair_style coul/long/soft 1.0 10.0 9.5
 pair_coeff * * 1.0
-pair_coeff 1 1 1.0 9.5
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style tip4p/long/soft 1 2 7 8 0.15 2.0 0.5 10.0 9.8
+pair_coeff 1 1 1.0 9.5 
+</PRE>
+<PRE>pair_style tip4p/long/soft 1 2 7 8 0.15 2.0 0.5 10.0 9.8
 pair_coeff * * 1.0
-pair_coeff 1 1 1.0 9.5
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>lj/cut/soft</em> style and substyles compute the 12/6 Lennard-Jones
+pair_coeff 1 1 1.0 9.5 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>lj/cut/soft</I> style and substyles compute the 12/6 Lennard-Jones
 and Coulomb potential modified by a soft core, in order to avoid
 singularities during free energy calculations when sites are created
-or anihilated <a class="reference internal" href="#beutler"><span>(Beutler)</span></a>,</p>
-<img alt="_images/pair_lj_soft.jpg" class="align-center" src="_images/pair_lj_soft.jpg" />
-<p>Coulomb interactions are also damped with a soft core at short
-distance,</p>
-<img alt="_images/pair_coul_soft.jpg" class="align-center" src="_images/pair_coul_soft.jpg" />
-<p>In the Coulomb part C is an energy-conversion constant, q_i and q_j
+or anihilated <A HREF = "#Beutler">(Beutler)</A>,
+</P>
+<CENTER><IMG SRC = "Eqs/pair_lj_soft.jpg">
+</CENTER>
+<P>Coulomb interactions are also damped with a soft core at short
+distance,
+</P>
+<CENTER><IMG SRC = "Eqs/pair_coul_soft.jpg">
+</CENTER>
+<P>In the Coulomb part C is an energy-conversion constant, q_i and q_j
 are the charges on the 2 atoms, and epsilon is the dielectric constant
-which can be set by the <a class="reference internal" href="dielectric.html"><em>dielectric</em></a> command.</p>
-<p>The coefficient lambda is an activation parameter. When lambda = 1 the
+which can be set by the <A HREF = "dielectric.html">dielectric</A> command.
+</P>
+<P>The coefficient lambda is an activation parameter. When lambda = 1 the
 pair potentiel is identical to a Lennard-Jones term or a Coulomb term
 or a combination of both. When lambda = 0 the interactions are
 deactivated. The transition between these two extrema is smoothed by a
 soft repulsive core in order to avoid singularities in potential
 energy and forces when sites are created or anihilated and can overlap
-<a class="reference internal" href="#beutler"><span>(Beutler)</span></a>.</p>
-<p>The paratemers n, alpha_LJ and alpha_C are set in the
-<a class="reference internal" href="pair_style.html"><em>pair_style</em></a> command, before the cutoffs.  Usual
+<A HREF = "#Beutler">(Beutler)</A>.
+</P>
+<P>The paratemers n, alpha_LJ and alpha_C are set in the
+<A HREF = "pair_style.html">pair_style</A> command, before the cutoffs.  Usual
 choices for the exponent are n = 2 or n = 1. For the remaining
 coefficients alpha_LJ = 0.5 and alpha_C = 10 Angstrom^2 are
 appropriate choices. Plots of the LJ and Coulomb terms are shown
-below, for lambda ranging from 1 to 0 every 0.1.</p>
-<img alt="_images/lj_soft.jpg" class="align-center" src="_images/lj_soft.jpg" />
-<img alt="_images/coul_soft.jpg" class="align-center" src="_images/coul_soft.jpg" />
-<p>For the <em>lj/cut/coul/cut/soft</em> or <em>lj/cut/coul/long/soft</em> pair styles,
+below, for lambda ranging from 1 to 0 every 0.1.
+</P>
+<CENTER><IMG SRC = "JPG/lj_soft.jpg"><IMG SRC = "JPG/coul_soft.jpg">
+</CENTER>
+<P>For the <I>lj/cut/coul/cut/soft</I> or <I>lj/cut/coul/long/soft</I> pair styles,
 the following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands, or by mixing as described below:</p>
-<ul class="simple">
-<li>epsilon (energy units)</li>
-<li>sigma (distance units)</li>
-<li>lambda (activation parameter between 0 and 1)</li>
-<li>cutoff1 (distance units)</li>
-<li>cutoff2 (distance units)</li>
-</ul>
-<p>The latter two coefficients are optional.  If not specified, the global
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands, or by mixing as described below:
+</P>
+<UL><LI>epsilon (energy units)
+<LI>sigma (distance units)
+<LI>lambda (activation parameter between 0 and 1)
+<LI>cutoff1 (distance units)
+<LI>cutoff2 (distance units) 
+</UL>
+<P>The latter two coefficients are optional.  If not specified, the global
 LJ and Coulombic cutoffs specified in the pair_style command are used.
 If only one cutoff is specified, it is used as the cutoff for both LJ
 and Coulombic interactions for this type pair.  If both coefficients
 are specified, they are used as the LJ and Coulombic cutoffs for this
-type pair.  You cannot specify 2 cutoffs for style <em>lj/cut/soft</em>,
-since it has no Coulombic terms. For the <em>coul/cut/soft</em> and
-<em>coul/long/soft</em> only lambda and the optional cutoff2 are to be
-specified.</p>
-<p>Style <em>lj/cut/tip4p/long/soft</em> implements a soft-core version of the
+type pair.  You cannot specify 2 cutoffs for style <I>lj/cut/soft</I>,
+since it has no Coulombic terms. For the <I>coul/cut/soft</I> and
+<I>coul/long/soft</I> only lambda and the optional cutoff2 are to be
+specified.
+</P>
+<P>Style <I>lj/cut/tip4p/long/soft</I> implements a soft-core version of the
 TIP4P water model. The usage of this pair style is documented in the
-<a class="reference internal" href="pair_lj.html"><em>pair_lj</em></a> styles. The soft-core version introduces the
+<A HREF = "pair_lj.html">pair_lj</A> styles. The soft-core version introduces the
 lambda parameter to the list of arguments, after epsilon and sigma in
-the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command. The paratemers n, alpha_LJ
-and alpha_C are set in the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> command,
-before the cutoffs.</p>
-<p>Style <em>lj/charmm/coul/long/soft</em> implements a soft-core version of the
+the <A HREF = "pair_coeff.html">pair_coeff</A> command. The paratemers n, alpha_LJ
+and alpha_C are set in the <A HREF = "pair_style.html">pair_style</A> command,
+before the cutoffs.
+</P>
+<P>Style <I>lj/charmm/coul/long/soft</I> implements a soft-core version of the
 CHARMM version of LJ interactions with an additional switching
 function S(r) that ramps the energy and force smoothly to zero between
 an inner and outer cutoff. The usage of this pair style is documented
-in the <a class="reference internal" href="pair_charmm.html"><em>pair_charmm</em></a> styles. The soft-core version
+in the <A HREF = "pair_charmm.html">pair_charmm</A> styles. The soft-core version
 introduces the lambda parameter to the list of arguments, after
-epsilon and sigma in the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command (and
+epsilon and sigma in the <A HREF = "pair_coeff.html">pair_coeff</A> command (and
 before the optional eps14 and sigma14). The paratemers n,
-alpha_LJ and alpha_C are set in the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a>
-command, before the cutoffs.</p>
-<p>The <em>coul/cut/soft</em>, <em>coul/long/soft</em> and <em>tip4p/long/soft</em> substyles
+alpha_LJ and alpha_C are set in the <A HREF = "pair_style.html">pair_style</A>
+command, before the cutoffs.
+</P>
+<P>The <I>coul/cut/soft</I>, <I>coul/long/soft</I> and <I>tip4p/long/soft</I> substyles
 are designed to be combined with other pair potentials via the
-<a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid/overlay</em></a> command.  This is because
+<A HREF = "pair_hybrid.html">pair_style hybrid/overlay</A> command.  This is because
 they have no repulsive core.  Hence, if used by themselves, there will
 be no repulsion to keep two oppositely charged particles from
 overlapping each other. In this case, if lambda = 1, a singularity may
 occur.  These substyles are suitable to represent charges embedded in
 the Lennard-Jones radius of another site (for example hydrogen atoms
-in several water models).</p>
-<p>IMPORTANT NOTES: When using the core-softed Coulomb potentials with
-long-range solvers (<em>coul/long/soft</em>, <em>lj/cut/coul/long/soft</em>, etc.)
+in several water models).
+</P>
+<P>IMPORTANT NOTES: When using the core-softed Coulomb potentials with
+long-range solvers (<I>coul/long/soft</I>, <I>lj/cut/coul/long/soft</I>, etc.)
 in a free energy calculation in which sites holding electrostatic
 charges are being created or anihilated (using
-<a class="reference internal" href="fix_adapt_fep.html"><em>fix_adapt/fep</em></a> and <a class="reference internal" href="compute_fep.html"><em>compute_fep</em></a>)
+<A HREF = "fix_adapt_fep.html">fix_adapt/fep</A> and <A HREF = "compute_fep.html">compute_fep</A>)
 it is important to adapt both the lambda activation parameter (from 0
 to 1, or the reverse) and the value of the charge (from 0 to its final
 value, or the reverse). This ensures that long-range electrostatic
 terms (kspace) are correct. It is not necessary to use core-softed
 Coulomb potentials if the van der Waals site is present during the
 free-energy route, thus avoiding overlap of the charges. Examples are
-provided in the LAMMPS source directory tree, under examples/USER/fep.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+provided in the LAMMPS source directory tree, under examples/USER/fep.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, tail correction, restart info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, tail correction, restart info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distance for this pair style can be mixed.
-The default mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command
-for details.</p>
-<p>These pair styles support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
+The default mix value is <I>geometric</I>.  See the "pair_modify" command
+for details.
+</P>
+<P>These pair styles support the <A HREF = "pair_modify.html">pair_modify</A> shift
 option for the energy of the Lennard-Jones portion of the pair
-interaction.</p>
-<p>These pair styles support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> tail
+interaction.
+</P>
+<P>These pair styles support the <A HREF = "pair_modify.html">pair_modify</A> tail
 option for adding a long-range tail correction to the energy and
-pressure for the Lennard-Jones portion of the pair interaction.</p>
-<p>These pair styles write information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>To avoid division by zero do not set sigma = 0; use the lambda
+pressure for the Lennard-Jones portion of the pair interaction.
+</P>
+<P>These pair styles write information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>To avoid division by zero do not set sigma = 0; use the lambda
 parameter instead to activate/deactivate interactions, or use
 epsilon = 0 and sigma = 1. Alternatively, when sites do not
-interact though the Lennard-Jones term the <em>coul/long/soft</em> or
+interact though the Lennard-Jones term the <I>coul/long/soft</I> or
 similar substyle can be used via the
-<a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid/overlay</em></a> command.</p>
-<hr class="docutils" />
-<p>All of the plain <em>soft</em> pair styles are part of the USER-FEP package.
-The <em>long</em> styles also requires the KSPACE package to be installed.
+<A HREF = "pair_hybrid.html">pair_style hybrid/overlay</A> command.
+</P>
+<HR>
+
+<P>All of the plain <I>soft</I> pair styles are part of the USER-FEP package.
+The <I>long</I> styles also requires the KSPACE package to be installed.
 They are only enabled if LAMMPS was built with those packages.  See
-the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="fix_adapt.html"><em>fix_adapt</em></a>,
-<a class="reference internal" href="fix_adapt_fep.html"><em>fix_adapt/fep</em></a>, <a class="reference internal" href="compute_fep.html"><em>compute_fep</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="beutler"><strong>(Beutler)</strong> Beutler, Mark, van Schaik, Gerber, van Gunsteren, Chem
-Phys Lett, 222, 529 (1994).</p>
-</div>
-</div>
+the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "fix_adapt.html">fix_adapt</A>,
+<A HREF = "fix_adapt_fep.html">fix_adapt/fep</A>, <A HREF = "compute_fep.html">compute_fep</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Beutler"></A>
 
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-          </div>
-          <footer>
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-    <p>
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+<P><B>(Beutler)</B> Beutler, Mark, van Schaik, Gerber, van Gunsteren, Chem
+Phys Lett, 222, 529 (1994).
+</P>
+</HTML>
diff --git a/doc/pair_lubricate.html b/doc/pair_lubricate.html
index 455126a773..cdef2a104f 100644
--- a/doc/pair_lubricate.html
+++ b/doc/pair_lubricate.html
@@ -1,379 +1,239 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="pair-style-lubricate-command">
-<span id="index-0"></span><h1>pair_style lubricate command<a class="headerlink" href="#pair-style-lubricate-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lubricate-omp-command">
-<h1>pair_style lubricate/omp command<a class="headerlink" href="#pair-style-lubricate-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lubricate-poly-command">
-<h1>pair_style lubricate/poly command<a class="headerlink" href="#pair-style-lubricate-poly-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lubricate-poly-omp-command">
-<h1>pair_style lubricate/poly/omp command<a class="headerlink" href="#pair-style-lubricate-poly-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style style mu flaglog flagfld cutinner cutoff flagHI flagVF
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>lubricate</em> or <em>lubricate/poly</em></li>
-<li>mu = dynamic viscosity (dynamic viscosity units)</li>
-<li>flaglog = 0/1 to exclude/include log terms in the lubrication approximation</li>
-<li>flagfld = 0/1 to exclude/include Fast Lubrication Dynamics (FLD) effects</li>
-<li>cutinner = inner cutoff distance (distance units)</li>
-<li>cutoff = outer cutoff for interactions (distance units)</li>
-<li>flagHI (optional) = 0/1 to exclude/include 1/r hydrodynamic interactions</li>
-<li>flagVF (optional) = 0/1 to exclude/include volume fraction corrections in the long-range isotropic terms</li>
-</ul>
-<p><strong>Examples:</strong> (all assume radius = 1)</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lubricate 1.5 1 1 2.01 2.5
+
+
+<HR>
+
+<H3>pair_style lubricate command 
+</H3>
+<H3>pair_style lubricate/omp command 
+</H3>
+<H3>pair_style lubricate/poly command 
+</H3>
+<H3>pair_style lubricate/poly/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style style mu flaglog flagfld cutinner cutoff flagHI flagVF 
+</PRE>
+<UL><LI>style = <I>lubricate</I> or <I>lubricate/poly</I>
+<LI>mu = dynamic viscosity (dynamic viscosity units)
+<LI>flaglog = 0/1 to exclude/include log terms in the lubrication approximation
+<LI>flagfld = 0/1 to exclude/include Fast Lubrication Dynamics (FLD) effects
+<LI>cutinner = inner cutoff distance (distance units)
+<LI>cutoff = outer cutoff for interactions (distance units)
+<LI>flagHI (optional) = 0/1 to exclude/include 1/r hydrodynamic interactions
+<LI>flagVF (optional) = 0/1 to exclude/include volume fraction corrections in the long-range isotropic terms 
+</UL>
+<P><B>Examples:</B> (all assume radius = 1)
+</P>
+<PRE>pair_style lubricate 1.5 1 1 2.01 2.5
 pair_coeff 1 1 2.05 2.8
-pair_coeff * *
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lubricate 1.5 1 1 2.01 2.5
+pair_coeff * * 
+</PRE>
+<PRE>pair_style lubricate 1.5 1 1 2.01 2.5
 pair_coeff * *
 variable mu equal ramp(1,2)
-fix 1 all adapt 1 pair lubricate mu * * v_mu
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Styles <em>lubricate</em> and <em>lubricate/poly</em> compute hydrodynamic
+fix 1 all adapt 1 pair lubricate mu * * v_mu 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Styles <I>lubricate</I> and <I>lubricate/poly</I> compute hydrodynamic
 interactions between mono-disperse spherical particles in a pairwise
 fashion.  The interactions have 2 components.  The first is
-Ball-Melrose lubrication terms via the formulas in <a class="reference internal" href="pair_lubricateU.html#ball"><span>(Ball and Melrose)</span></a></p>
-<img alt="_images/pair_lubricate.jpg" class="align-center" src="_images/pair_lubricate.jpg" />
-<p>which represents the dissipation W between two nearby particles due to
+Ball-Melrose lubrication terms via the formulas in <A HREF = "#Ball">(Ball and
+Melrose)</A>
+</P>
+<CENTER><IMG SRC = "Eqs/pair_lubricate.jpg">
+</CENTER>
+<P>which represents the dissipation W between two nearby particles due to
 their relative velocities in the presence of a background solvent with
-viscosity <em>mu</em>.  Note that this is dynamic viscosity which has units of
-mass/distance/time, not kinematic viscosity.</p>
-<p>The Asq (squeeze) term is the strongest and is included if <em>flagHI</em> is
+viscosity <I>mu</I>.  Note that this is dynamic viscosity which has units of
+mass/distance/time, not kinematic viscosity.
+</P>
+<P>The Asq (squeeze) term is the strongest and is included if <I>flagHI</I> is
 set to 1 (default). It scales as 1/gap where gap is the separation
 between the surfaces of the 2 particles. The Ash (shear) and Apu
-(pump) terms are only included if <em>flaglog</em> is set to 1. They are the
+(pump) terms are only included if <I>flaglog</I> is set to 1. They are the
 next strongest interactions, and the only other singular interaction,
-and scale as log(gap). Note that <em>flaglog</em> = 1 and <em>flagHI</em> = 0 is
-invalid, and will result in a warning message, after which <em>flagHI</em> will
+and scale as log(gap). Note that <I>flaglog</I> = 1 and <I>flagHI</I> = 0 is
+invalid, and will result in a warning message, after which <I>flagHI</I> will
 be set to 1. The Atw (twist) term is currently not included. It is
-typically a very small contribution to the lubrication forces.</p>
-<p>The <em>flagHI</em> and <em>flagVF</em> settings are optional.  Neither should be
-used, or both must be defined.</p>
-<p><em>Cutinner</em> sets the minimum center-to-center separation that will be
-used in calculations irrespective of the actual separation.  <em>Cutoff</em>
+typically a very small contribution to the lubrication forces.
+</P>
+<P>The <I>flagHI</I> and <I>flagVF</I> settings are optional.  Neither should be
+used, or both must be defined.
+</P>
+<P><I>Cutinner</I> sets the minimum center-to-center separation that will be
+used in calculations irrespective of the actual separation.  <I>Cutoff</I>
 is the maximum center-to-center separation at which an interaction is
-computed.  Using a <em>cutoff</em> less than 3 radii is recommended if
-<em>flaglog</em> is set to 1.</p>
-<p>The other component is due to the Fast Lubrication Dynamics (FLD)
-approximation, described in <a class="reference internal" href="pair_lubricateU.html#kumar"><span>(Kumar)</span></a>, which can be
-represented by the following equation</p>
-<img alt="_images/fld.jpg" class="align-center" src="_images/fld.jpg" />
-<p>where U represents the velocities and angular velocities of the
-particles, U^*infty* represents the velocity and the angular velocity
-of the undisturbed fluid, and E^*infty* represents the rate of strain
-tensor of the undisturbed fluid with viscosity <em>mu</em>. Again, note that
+computed.  Using a <I>cutoff</I> less than 3 radii is recommended if
+<I>flaglog</I> is set to 1.
+</P>
+<P>The other component is due to the Fast Lubrication Dynamics (FLD)
+approximation, described in <A HREF = "#Kumar">(Kumar)</A>, which can be
+represented by the following equation
+</P>
+<CENTER><IMG SRC = "Eqs/fld.jpg">
+</CENTER>
+<P>where U represents the velocities and angular velocities of the
+particles, U^<I>infty</I> represents the velocity and the angular velocity
+of the undisturbed fluid, and E^<I>infty</I> represents the rate of strain
+tensor of the undisturbed fluid with viscosity <I>mu</I>. Again, note that
 this is dynamic viscosity which has units of mass/distance/time, not
 kinematic viscosity. Volume fraction corrections to R_FU are included
-as long as <em>flagVF</em> is set to 1 (default).</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">When using the FLD terms, these pair styles are
+as long as <I>flagVF</I> is set to 1 (default).
+</P>
+<P>IMPORTANT NOTE: When using the FLD terms, these pair styles are
 designed to be used with explicit time integration and a
-correspondingly small timestep.  Thus either <a class="reference internal" href="fix_nve_sphere.html"><em>fix nve/sphere</em></a> or <a class="reference internal" href="fix_nve_asphere.html"><em>fix nve/asphere</em></a> should be used for time integration.
-To perform implicit FLD, see the <a class="reference internal" href="pair_lubricateU.html"><em>pair_style lubricateU</em></a> command.</p>
-</div>
-<p>Style <em>lubricate</em> requires monodisperse spherical particles; style
-<em>lubricate/poly</em> allows for polydisperse spherical particles.</p>
-<p>The viscosity <em>mu</em> can be varied in a time-dependent manner over the
+correspondingly small timestep.  Thus either <A HREF = "fix_nve_sphere.html">fix
+nve/sphere</A> or <A HREF = "fix_nve_asphere.html">fix
+nve/asphere</A> should be used for time integration.
+To perform implicit FLD, see the <A HREF = "pair_lubricateU.html">pair_style
+lubricateU</A> command.
+</P>
+<P>Style <I>lubricate</I> requires monodisperse spherical particles; style
+<I>lubricate/poly</I> allows for polydisperse spherical particles.
+</P>
+<P>The viscosity <I>mu</I> can be varied in a time-dependent manner over the
 course of a simluation, in which case in which case the pair_style
-setting for <em>mu</em> will be overridden.  See the <a class="reference internal" href="fix_adapt.html"><em>fix adapt</em></a>
-command for details.</p>
-<p>If the suspension is sheared via the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a>
+setting for <I>mu</I> will be overridden.  See the <A HREF = "fix_adapt.html">fix adapt</A>
+command for details.
+</P>
+<P>If the suspension is sheared via the <A HREF = "fix_deform.html">fix deform</A>
 command then the pair style uses the shear rate to adjust the
 hydrodynamic interactions accordingly. Volume changes due to fix
 deform are accounted for when computing the volume fraction
-corrections to R_FU.</p>
-<p>When computing the volume fraction corrections to R_FU, the presence
+corrections to R_FU.
+</P>
+<P>When computing the volume fraction corrections to R_FU, the presence
 of walls (whether moving or stationary) will affect the volume
 fraction available to colloidal particles. This is currently accounted
-for with the following types of walls: <a class="reference internal" href="fix_wall.html"><em>wall/lj93</em></a>,
-<a class="reference internal" href="fix_wall.html"><em>wall/lj126</em></a>, <a class="reference internal" href="fix_wall.html"><em>wall/colloid</em></a>, and
-<a class="reference internal" href="fix_wall.html"><em>wall/harmonic</em></a>.  For these wall styles, the correct
+for with the following types of walls: <A HREF = "fix_wall.html">wall/lj93</A>,
+<A HREF = "fix_wall.html">wall/lj126</A>, <A HREF = "fix_wall.html">wall/colloid</A>, and
+<A HREF = "fix_wall.html">wall/harmonic</A>.  For these wall styles, the correct
 volume fraction will be used when walls do not coincide with the box
 boundary, as well as when walls move and thereby cause a change in the
 volume fraction. Other wall styles will still work, but they will
 result in the volume fraction being computed based on the box
-boundaries.</p>
-<p>Since lubrication forces are dissipative, it is usually desirable to
+boundaries.
+</P>
+<P>Since lubrication forces are dissipative, it is usually desirable to
 thermostat the system at a constant temperature. If Brownian motion
 (at a constant temperature) is desired, it can be set using the
-<a class="reference internal" href="pair_brownian.html"><em>pair_style brownian</em></a> command. These pair styles
-and the brownian style should use consistent parameters for <em>mu</em>,
-<em>flaglog</em>, <em>flagfld</em>, <em>cutinner</em>, <em>cutoff</em>, <em>flagHI</em> and <em>flagVF</em>.</p>
-<hr class="docutils" />
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+<A HREF = "pair_brownian.html">pair_style brownian</A> command. These pair styles
+and the brownian style should use consistent parameters for <I>mu</I>,
+<I>flaglog</I>, <I>flagfld</I>, <I>cutinner</I>, <I>cutoff</I>, <I>flagHI</I> and <I>flagVF</I>.
+</P>
+<HR>
+
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands, or by mixing as described below:</p>
-<ul class="simple">
-<li>cutinner (distance units)</li>
-<li>cutoff (distance units)</li>
-</ul>
-<p>The two coefficients are optional.  If neither is specified, the two
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands, or by mixing as described below:
+</P>
+<UL><LI>cutinner (distance units)
+<LI>cutoff (distance units) 
+</UL>
+<P>The two coefficients are optional.  If neither is specified, the two
 cutoffs specified in the pair_style command are used.  Otherwise both
-must be specified.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+must be specified.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>this section</em></a> of
+hardware, as discussed in <A HREF = "Section_accelerate.html">this section</A> of
 the manual.  The accelerated styles take the same arguments and should
-produce the same results, except for round-off and precision issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+produce the same results, except for round-off and precision issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>this section</em></a> of the manual for more
-instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the two cutoff distances for this
-pair style can be mixed.  The default mix value is <em>geometric</em>.  See
-the &#8220;pair_modify&#8221; command for details.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift option for the energy of the pair interaction.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
-for this pair style.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
+instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the two cutoff distances for this
+pair style can be mixed.  The default mix value is <I>geometric</I>.  See
+the "pair_modify" command for details.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift option for the energy of the pair interaction.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
+for this pair style.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
 tail option for adding long-range tail corrections to energy and
-pressure.</p>
-<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>These styles are part of the FLD package.  They are only enabled if
-LAMMPS was built with that package.  See the <span class="xref std std-ref">Making LAMMPS</span> section for more info.</p>
-<p>Only spherical monodisperse particles are allowed for pair_style
-lubricate.</p>
-<p>Only spherical particles are allowed for pair_style lubricate/poly.</p>
-<p>These pair styles will not restart exactly when using the
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command, though they should provide
+pressure.
+</P>
+<P>This pair style writes its information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>These styles are part of the FLD package.  They are only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#2_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>Only spherical monodisperse particles are allowed for pair_style
+lubricate.
+</P>
+<P>Only spherical particles are allowed for pair_style lubricate/poly.
+</P>
+<P>These pair styles will not restart exactly when using the
+<A HREF = "read_restart.html">read_restart</A> command, though they should provide
 statistically similar results.  This is because the forces they
 compute depend on atom velocities.  See the
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for more details.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_lubricateU.html"><em>pair_style lubricateU</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The default settings for the optional args are flagHI = 1 and flagVF =
-1.</p>
-<hr class="docutils" />
-<p id="ball"><strong>(Ball)</strong> Ball and Melrose, Physica A, 247, 444-472 (1997).</p>
-<p id="kumar"><strong>(Kumar)</strong> Kumar and Higdon, Phys Rev E, 82, 051401 (2010).  See also
-his thesis for more details: A. Kumar, &#8220;Microscale Dynamics in
-Suspensions of Non-spherical Particles&#8221;, Thesis, University of
+<A HREF = "read_restart.html">read_restart</A> command for more details.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_lubricateU.html">pair_style
+lubricateU</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The default settings for the optional args are flagHI = 1 and flagVF =
+1.
+</P>
+<HR>
+
+<A NAME = "Ball"></A>
+
+<P><B>(Ball)</B> Ball and Melrose, Physica A, 247, 444-472 (1997).
+</P>
+<A NAME = "Kumar"></A>
+
+<P><B>(Kumar)</B> Kumar and Higdon, Phys Rev E, 82, 051401 (2010).  See also
+his thesis for more details: A. Kumar, "Microscale Dynamics in
+Suspensions of Non-spherical Particles", Thesis, University of
 Illinois Urbana-Champaign,
-(2010). (<a class="reference external" href="https://www.ideals.illinois.edu/handle/2142/16032">https://www.ideals.illinois.edu/handle/2142/16032</a>)</p>
-</div>
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+</P>
+</HTML>
diff --git a/doc/pair_lubricateU.html b/doc/pair_lubricateU.html
index 27ae23e139..42a596c70b 100644
--- a/doc/pair_lubricateU.html
+++ b/doc/pair_lubricateU.html
@@ -1,197 +1,89 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="pair-style-lubricateu-command">
-<span id="index-0"></span><h1>pair_style lubricateU command<a class="headerlink" href="#pair-style-lubricateu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lubricateu-poly-command">
-<h1>pair_style lubricateU/poly command<a class="headerlink" href="#pair-style-lubricateu-poly-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style style mu flaglog cutinner cutoff gdot flagHI flagVF
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>lubricateU</em> or <em>lubricateU/poly</em></li>
-<li>mu = dynamic viscosity (dynamic viscosity units)</li>
-<li>flaglog = 0/1 to exclude/include log terms in the lubrication approximation</li>
-<li>cutinner = inner cut off distance (distance units)</li>
-<li>cutoff = outer cutoff for interactions (distance units)</li>
-<li>gdot = shear rate (1/time units)</li>
-<li>flagHI (optional) = 0/1 to exclude/include 1/r hydrodynamic interactions</li>
-<li>flagVF (optional) = 0/1 to exclude/include volume fraction corrections in the long-range isotropic terms</li>
-</ul>
-<p><strong>Examples:</strong> (all assume radius = 1)</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lubricateU 1.5 1 2.01 2.5 0.01 1 1
+
+
+<HR>
+
+<H3>pair_style lubricateU command 
+</H3>
+<H3>pair_style lubricateU/poly command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style style mu flaglog cutinner cutoff gdot flagHI flagVF 
+</PRE>
+<UL><LI>style = <I>lubricateU</I> or <I>lubricateU/poly</I>
+<LI>mu = dynamic viscosity (dynamic viscosity units)
+<LI>flaglog = 0/1 to exclude/include log terms in the lubrication approximation
+<LI>cutinner = inner cut off distance (distance units)
+<LI>cutoff = outer cutoff for interactions (distance units)
+<LI>gdot = shear rate (1/time units)
+<LI>flagHI (optional) = 0/1 to exclude/include 1/r hydrodynamic interactions
+<LI>flagVF (optional) = 0/1 to exclude/include volume fraction corrections in the long-range isotropic terms 
+</UL>
+<P><B>Examples:</B> (all assume radius = 1)
+</P>
+<PRE>pair_style lubricateU 1.5 1 2.01 2.5 0.01 1 1
 pair_coeff 1 1 2.05 2.8
-pair_coeff * *
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Styles <em>lubricateU</em> and <em>lubricateU/poly</em> compute velocities and
+pair_coeff * * 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Styles <I>lubricateU</I> and <I>lubricateU/poly</I> compute velocities and
 angular velocities such that the hydrodynamic interaction balances the
-force and torque due to all other types of interactions.</p>
-<p>The interactions have 2 components.  The first is
-Ball-Melrose lubrication terms via the formulas in <a class="reference internal" href="#ball"><span>(Ball and Melrose)</span></a></p>
-<img alt="_images/pair_lubricate.jpg" class="align-center" src="_images/pair_lubricate.jpg" />
-<p>which represents the dissipation W between two nearby particles due to
+force and torque due to all other types of interactions.
+</P>
+<P>The interactions have 2 components.  The first is
+Ball-Melrose lubrication terms via the formulas in <A HREF = "#Ball">(Ball and
+Melrose)</A>
+</P>
+<CENTER><IMG SRC = "Eqs/pair_lubricate.jpg">
+</CENTER>
+<P>which represents the dissipation W between two nearby particles due to
 their relative velocities in the presence of a background solvent with
-viscosity <em>mu</em>.  Note that this is dynamic viscosity which has units of
-mass/distance/time, not kinematic viscosity.</p>
-<p>The Asq (squeeze) term is the strongest and is included as long as
-<em>flagHI</em> is set to 1 (default). It scales as 1/gap where gap is the
+viscosity <I>mu</I>.  Note that this is dynamic viscosity which has units of
+mass/distance/time, not kinematic viscosity.
+</P>
+<P>The Asq (squeeze) term is the strongest and is included as long as
+<I>flagHI</I> is set to 1 (default). It scales as 1/gap where gap is the
 separation between the surfaces of the 2 particles. The Ash (shear)
-and Apu (pump) terms are only included if <em>flaglog</em> is set to 1. They
+and Apu (pump) terms are only included if <I>flaglog</I> is set to 1. They
 are the next strongest interactions, and the only other singular
-interaction, and scale as log(gap). Note that <em>flaglog</em> = 1 and
-<em>flagHI</em> = 0 is invalid, and will result in a warning message, after
-which <em>flagHI</em> will be set to 1. The Atw (twist) term is currently not
+interaction, and scale as log(gap). Note that <I>flaglog</I> = 1 and
+<I>flagHI</I> = 0 is invalid, and will result in a warning message, after
+which <I>flagHI</I> will be set to 1. The Atw (twist) term is currently not
 included. It is typically a very small contribution to the lubrication
-forces.</p>
-<p>The <em>flagHI</em> and <em>flagVF</em> settings are optional.  Neither should be
-used, or both must be defined.</p>
-<p><em>Cutinner</em> sets the minimum center-to-center separation that will be
-used in calculations irrespective of the actual separation.  <em>Cutoff</em>
+forces.
+</P>
+<P>The <I>flagHI</I> and <I>flagVF</I> settings are optional.  Neither should be
+used, or both must be defined.
+</P>
+<P><I>Cutinner</I> sets the minimum center-to-center separation that will be
+used in calculations irrespective of the actual separation.  <I>Cutoff</I>
 is the maximum center-to-center separation at which an interaction is
-computed.  Using a <em>cutoff</em> less than 3 radii is recommended if
-<em>flaglog</em> is set to 1.</p>
-<p>The other component is due to the Fast Lubrication Dynamics (FLD)
-approximation, described in <a class="reference internal" href="#kumar"><span>(Kumar)</span></a>.  The equation being
-solved to balance the forces and torques is</p>
-<img alt="_images/fld2.jpg" class="align-center" src="_images/fld2.jpg" />
-<p>where U represents the velocities and angular velocities of the
-particles, U^*infty* represents the velocities and the angular
-velocities of the undisturbed fluid, and E^*infty* represents the rate
+computed.  Using a <I>cutoff</I> less than 3 radii is recommended if
+<I>flaglog</I> is set to 1.
+</P>
+<P>The other component is due to the Fast Lubrication Dynamics (FLD)
+approximation, described in <A HREF = "#Kumar">(Kumar)</A>.  The equation being
+solved to balance the forces and torques is
+</P>
+<CENTER><IMG SRC = "Eqs/fld2.jpg">
+</CENTER>
+<P>where U represents the velocities and angular velocities of the
+particles, U^<I>infty</I> represents the velocities and the angular
+velocities of the undisturbed fluid, and E^<I>infty</I> represents the rate
 of strain tensor of the undisturbed fluid flow with viscosity
-<em>mu</em>. Again, note that this is dynamic viscosity which has units of
+<I>mu</I>. Again, note that this is dynamic viscosity which has units of
 mass/distance/time, not kinematic viscosity.  Volume fraction
-corrections to R_FU are included if <em>flagVF</em> is set to 1 (default).</p>
-<p>F*rest* represents the forces and torques due to all other types of
+corrections to R_FU are included if <I>flagVF</I> is set to 1 (default).
+</P>
+<P>F<I>rest</I> represents the forces and torques due to all other types of
 interactions, e.g. Brownian, electrostatic etc.  Note that this
 algorithm neglects the inertial terms, thereby removing the
 restriction of resolving the small interial time scale, which may not
@@ -200,167 +92,134 @@ the velocity such that the hydrodynamic force balances all other types
 of forces, thereby resulting in a net zero force (zero inertia limit).
 When defining this pair style, it must be defined last so that when
 this style is invoked all other types of forces have already been
-computed.  For the same reason, it won&#8217;t work if additional non-pair
+computed.  For the same reason, it won't work if additional non-pair
 styles are defined (such as bond or Kspace forces) as they are
 calculated in LAMMPS after the pairwise interactions have been
-computed.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">When using these styles, the these pair styles are
+computed.
+</P>
+<P>IMPORTANT NOTE: When using these styles, the these pair styles are
 designed to be used with implicit time integration and a
-correspondingly larger timestep.  Thus either <a class="reference internal" href="fix_nve_noforce.html"><em>fix nve/noforce</em></a> should be used for spherical
-particles defined via <a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a> or <a class="reference internal" href="fix_nve_asphere_noforce.html"><em>fix nve/asphere/noforce</em></a> should be used for
-spherical particles defined via <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a>.  This is because the velocity and angular
+correspondingly larger timestep.  Thus either <A HREF = "fix_nve_noforce.html">fix
+nve/noforce</A> should be used for spherical
+particles defined via <A HREF = "atom_style.html">atom_style sphere</A> or <A HREF = "fix_nve_asphere_noforce.html">fix
+nve/asphere/noforce</A> should be used for
+spherical particles defined via <A HREF = "atom_style.html">atom_style
+ellipsoid</A>.  This is because the velocity and angular
 momentum of each particle is set by the pair style, and should not be
-reset by the time integration fix.</p>
-</div>
-<p>Style <em>lubricateU</em> requires monodisperse spherical particles; style
-<em>lubricateU/poly</em> allows for polydisperse spherical particles.</p>
-<p>If the suspension is sheared via the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a>
+reset by the time integration fix.
+</P>
+<P>Style <I>lubricateU</I> requires monodisperse spherical particles; style
+<I>lubricateU/poly</I> allows for polydisperse spherical particles.
+</P>
+<P>If the suspension is sheared via the <A HREF = "fix_deform.html">fix deform</A>
 command then the pair style uses the shear rate to adjust the
 hydrodynamic interactions accordingly. Volume changes due to fix
 deform are accounted for when computing the volume fraction
-corrections to R_FU.</p>
-<p>When computing the volume fraction corrections to R_FU, the presence
+corrections to R_FU.
+</P>
+<P>When computing the volume fraction corrections to R_FU, the presence
 of walls (whether moving or stationary) will affect the volume
 fraction available to colloidal particles. This is currently accounted
-for with the following types of walls: <a class="reference internal" href="fix_wall.html"><em>wall/lj93</em></a>,
-<a class="reference internal" href="fix_wall.html"><em>wall/lj126</em></a>, <a class="reference internal" href="fix_wall.html"><em>wall/colloid</em></a>, and
-&#8220;wall/harmonic_fix_wall.html&#8221;.  For these wall styles, the correct
+for with the following types of walls: <A HREF = "fix_wall.html">wall/lj93</A>,
+<A HREF = "fix_wall.html">wall/lj126</A>, <A HREF = "fix_wall.html">wall/colloid</A>, and
+"wall/harmonic_fix_wall.html".  For these wall styles, the correct
 volume fraction will be used when walls do not coincide with the box
 boundary, as well as when walls move and thereby cause a change in the
-volume fraction. To use these wall styles with pair_style <em>lubricateU</em>
-or <em>lubricateU/poly</em>, the <em>fld yes</em> option must be specified in the
-fix wall command.</p>
-<p>Since lubrication forces are dissipative, it is usually desirable to
+volume fraction. To use these wall styles with pair_style <I>lubricateU</I>
+or <I>lubricateU/poly</I>, the <I>fld yes</I> option must be specified in the
+fix wall command.
+</P>
+<P>Since lubrication forces are dissipative, it is usually desirable to
 thermostat the system at a constant temperature. If Brownian motion
 (at a constant temperature) is desired, it can be set using the
-<a class="reference internal" href="pair_brownian.html"><em>pair_style brownian</em></a> command. These pair styles
-and the brownian style should use consistent parameters for <em>mu</em>,
-<em>flaglog</em>, <em>flagfld</em>, <em>cutinner</em>, <em>cutoff</em>, <em>flagHI</em> and <em>flagVF</em>.</p>
-<hr class="docutils" />
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+<A HREF = "pair_brownian.html">pair_style brownian</A> command. These pair styles
+and the brownian style should use consistent parameters for <I>mu</I>,
+<I>flaglog</I>, <I>flagfld</I>, <I>cutinner</I>, <I>cutoff</I>, <I>flagHI</I> and <I>flagVF</I>.
+</P>
+<HR>
+
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands, or by mixing as described below:</p>
-<ul class="simple">
-<li>cutinner (distance units)</li>
-<li>cutoff (distance units)</li>
-</ul>
-<p>The two coefficients are optional.  If neither is specified, the two
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands, or by mixing as described below:
+</P>
+<UL><LI>cutinner (distance units)
+<LI>cutoff (distance units) 
+</UL>
+<P>The two coefficients are optional.  If neither is specified, the two
 cutoffs specified in the pair_style command are used.  Otherwise both
-must be specified.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the two cutoff distances for this
-pair style can be mixed.  The default mix value is <em>geometric</em>.  See
-the &#8220;pair_modify&#8221; command for details.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift option for the energy of the pair interaction.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
-for this pair style.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+must be specified.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the two cutoff distances for this
+pair style can be mixed.  The default mix value is <I>geometric</I>.  See
+the "pair_modify" command for details.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift option for the energy of the pair interaction.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
+for this pair style.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
 tail option for adding long-range tail corrections to energy and
-pressure.</p>
-<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>These styles are part of the FLD package.  They are only enabled if
-LAMMPS was built with that package.  See the <span class="xref std std-ref">Making LAMMPS</span> section for more info.</p>
-<p>Currently, these pair styles assume that all other types of
+pressure.
+</P>
+<P>This pair style writes its information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>These styles are part of the FLD package.  They are only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#2_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>Currently, these pair styles assume that all other types of
 forces/torques on the particles have been already been computed when
 it is invoked.  This requires this style to be defined as the last of
 the pair styles, and that no fixes apply additional constraint forces.
-One exception is the <a class="reference internal" href="fix_wall.html"><em>fix wall/colloid</em></a> commands, which
-has an &#8220;fld&#8221; option to apply their wall forces correctly.</p>
-<p>Only spherical monodisperse particles are allowed for pair_style
-lubricateU.</p>
-<p>Only spherical particles are allowed for pair_style lubricateU/poly.</p>
-<p>For sheared suspensions, it is assumed that the shearing is done in
+One exception is the <A HREF = "fix_wall.html">fix wall/colloid</A> commands, which
+has an "fld" option to apply their wall forces correctly.
+</P>
+<P>Only spherical monodisperse particles are allowed for pair_style
+lubricateU.
+</P>
+<P>Only spherical particles are allowed for pair_style lubricateU/poly.
+</P>
+<P>For sheared suspensions, it is assumed that the shearing is done in
 the xy plane, with x being the velocity direction and y being the
-velocity-gradient direction. In this case, one must use <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> with the same rate of shear (erate).</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_lubricate.html"><em>pair_style lubricate</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The default settings for the optional args are flagHI = 1 and flagVF =
-1.</p>
-<hr class="docutils" />
-<p id="ball"><strong>(Ball)</strong> Ball and Melrose, Physica A, 247, 444-472 (1997).</p>
-<p id="kumar"><strong>(Kumar)</strong> Kumar and Higdon, Phys Rev E, 82, 051401 (2010).</p>
-</div>
-</div>
+velocity-gradient direction. In this case, one must use <A HREF = "fix_deform.html">fix
+deform</A> with the same rate of shear (erate).
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_lubricate.html">pair_style
+lubricate</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The default settings for the optional args are flagHI = 1 and flagVF =
+1.
+</P>
+<HR>
 
+<A NAME = "Ball"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Ball)</B> Ball and Melrose, Physica A, 247, 444-472 (1997).
+</P>
+<A NAME = "Kumar"></A>
 
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
-</footer>
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-      </div>
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-  </div>
-  
-
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-  
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-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
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\ No newline at end of file
+<P><B>(Kumar)</B> Kumar and Higdon, Phys Rev E, 82, 051401 (2010).
+</P>
+</HTML>
diff --git a/doc/pair_meam.html b/doc/pair_meam.html
index 6899a0e485..3a8f578f47 100644
--- a/doc/pair_meam.html
+++ b/doc/pair_meam.html
@@ -1,282 +1,176 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="pair-style-meam-command">
-<span id="index-0"></span><h1>pair_style meam command<a class="headerlink" href="#pair-style-meam-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style meam
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style meam
+
+
+<HR>
+
+<H3>pair_style meam command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style meam 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style meam
 pair_coeff * * ../potentials/library.meam Si ../potentials/si.meam Si
-pair_coeff * * ../potentials/library.meam Ni Al NULL Ni Al Ni Ni
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<div class="admonition note">
-<p class="first admonition-title">Note</p>
-<p class="last">The behavior of the MEAM potential for alloy systems has changed
+pair_coeff * * ../potentials/library.meam Ni Al NULL Ni Al Ni Ni 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>NOTE: The behavior of the MEAM potential for alloy systems has changed
 as of November 2010; see description below of the mixture_ref_t
-parameter</p>
-</div>
-<p>Style <em>meam</em> computes pairwise interactions for a variety of materials
+parameter
+</P>
+<P>Style <I>meam</I> computes pairwise interactions for a variety of materials
 using modified embedded-atom method (MEAM) potentials
-<a class="reference internal" href="#baskes"><span>(Baskes)</span></a>.  Conceptually, it is an extension to the original
-<a class="reference internal" href="pair_eam.html"><em>EAM potentials</em></a> which adds angular forces.  It is
+<A HREF = "#Baskes">(Baskes)</A>.  Conceptually, it is an extension to the original
+<A HREF = "pair_eam.html">EAM potentials</A> which adds angular forces.  It is
 thus suitable for modeling metals and alloys with fcc, bcc, hcp and
 diamond cubic structures, as well as covalently bonded materials like
-silicon and carbon.</p>
-<p>In the MEAM formulation, the total energy E of a system of atoms is
-given by:</p>
-<img alt="_images/pair_meam.jpg" class="align-center" src="_images/pair_meam.jpg" />
-<p>where F is the embedding energy which is a function of the atomic
+silicon and carbon.
+</P>
+<P>In the MEAM formulation, the total energy E of a system of atoms is
+given by:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_meam.jpg">
+</CENTER>
+<P>where F is the embedding energy which is a function of the atomic
 electron density rho, and phi is a pair potential interaction.  The
 pair interaction is summed over all neighbors J of atom I within the
 cutoff distance.  As with EAM, the multi-body nature of the MEAM
 potential is a result of the embedding energy term.  Details of the
 computation of the embedding and pair energies, as implemented in
-LAMMPS, are given in <a class="reference internal" href="#gullet"><span>(Gullet)</span></a> and references therein.</p>
-<p>The various parameters in the MEAM formulas are listed in two files
-which are specified by the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command.
+LAMMPS, are given in <A HREF = "#Gullet">(Gullet)</A> and references therein.
+</P>
+<P>The various parameters in the MEAM formulas are listed in two files
+which are specified by the <A HREF = "pair_coeff.html">pair_coeff</A> command.
 These are ASCII text files in a format consistent with other MD codes
 that implement MEAM potentials, such as the serial DYNAMO code and
 Warp.  Several MEAM potential files with parameters for different
-materials are included in the &#8220;potentials&#8221; directory of the LAMMPS
-distribution with a &#8221;.meam&#8221; suffix.  All of these are parameterized in
-terms of LAMMPS <a class="reference internal" href="units.html"><em>metal units</em></a>.</p>
-<p>Note that unlike for other potentials, cutoffs for MEAM potentials are
+materials are included in the "potentials" directory of the LAMMPS
+distribution with a ".meam" suffix.  All of these are parameterized in
+terms of LAMMPS <A HREF = "units.html">metal units</A>.
+</P>
+<P>Note that unlike for other potentials, cutoffs for MEAM potentials are
 not set in the pair_style or pair_coeff command; they are specified in
-the MEAM potential files themselves.</p>
-<p>Only a single pair_coeff command is used with the <em>meam</em> style which
+the MEAM potential files themselves.
+</P>
+<P>Only a single pair_coeff command is used with the <I>meam</I> style which
 specifies two MEAM files and the element(s) to extract information
 for.  The MEAM elements are mapped to LAMMPS atom types by specifying
 N additional arguments after the 2nd filename in the pair_coeff
-command, where N is the number of LAMMPS atom types:</p>
-<ul class="simple">
-<li>MEAM library file</li>
-<li>Elem1, Elem2, ...</li>
-<li>MEAM parameter file</li>
-<li>N element names = mapping of MEAM elements to atom types</li>
-</ul>
-<p>See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways
-to specify the path for the potential files.</p>
-<p>As an example, the potentials/library.meam file has generic MEAM
+command, where N is the number of LAMMPS atom types:
+</P>
+<UL><LI>MEAM library file
+<LI>Elem1, Elem2, ...
+<LI>MEAM parameter file
+<LI>N element names = mapping of MEAM elements to atom types 
+</UL>
+<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
+to specify the path for the potential files.
+</P>
+<P>As an example, the potentials/library.meam file has generic MEAM
 settings for a variety of elements.  The potentials/sic.meam file has
 specific parameter settings for a Si and C alloy system.  If your
 LAMMPS simulation has 4 atoms types and you want the 1st 3 to be Si,
-and the 4th to be C, you would use the following pair_coeff command:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * library.meam Si C sic.meam Si Si Si C
-</pre></div>
-</div>
-<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+and the 4th to be C, you would use the following pair_coeff command:
+</P>
+<PRE>pair_coeff * * library.meam Si C sic.meam Si Si Si C 
+</PRE>
+<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The two filenames are for the library and parameter file respectively.
 The Si and C arguments (between the file names) are the two elements
 for which info will be extracted from the library file.  The first
 three trailing Si arguments map LAMMPS atom types 1,2,3 to the MEAM Si
 element.  The final C argument maps LAMMPS atom type 4 to the MEAM C
-element.</p>
-<p>If the 2nd filename is specified as NULL, no parameter file is read,
+element.
+</P>
+<P>If the 2nd filename is specified as NULL, no parameter file is read,
 which simply means the generic parameters in the library file are
 used.  Use of the NULL specification for the parameter file is
 discouraged for systems with more than a single element type
 (e.g. alloys), since the parameter file is expected to set element
 interaction terms that are not captured by the information in the
-library file.</p>
-<p>If a mapping value is specified as NULL, the mapping is not performed.
-This can be used when a <em>meam</em> potential is used as part of the
-<em>hybrid</em> pair style.  The NULL values are placeholders for atom types
-that will be used with other potentials.</p>
-<p>The MEAM library file provided with LAMMPS has the name
-potentials/library.meam.  It is the &#8220;meamf&#8221; file used by other MD
+library file.
+</P>
+<P>If a mapping value is specified as NULL, the mapping is not performed.
+This can be used when a <I>meam</I> potential is used as part of the
+<I>hybrid</I> pair style.  The NULL values are placeholders for atom types
+that will be used with other potentials.
+</P>
+<P>The MEAM library file provided with LAMMPS has the name
+potentials/library.meam.  It is the "meamf" file used by other MD
 codes.  Aside from blank and comment lines (start with #) which can
 appear anywhere, it is formatted as a series of entries, each of which
-has 19 parameters and can span multiple lines:</p>
-<p>elt, lat, z, ielement, atwt, alpha, b0, b1, b2, b3, alat, esub, asub,
-t0, t1, t2, t3, rozero, ibar</p>
-<p>The &#8220;elt&#8221; and &#8220;lat&#8221; parameters are text strings, such as elt = Si or
+has 19 parameters and can span multiple lines:
+</P>
+<P>elt, lat, z, ielement, atwt, alpha, b0, b1, b2, b3, alat, esub, asub,
+t0, t1, t2, t3, rozero, ibar
+</P>
+<P>The "elt" and "lat" parameters are text strings, such as elt = Si or
 Cu and lat = dia or fcc.  Because the library file is used by Fortran
 MD codes, these strings may be enclosed in single quotes, but this is
 not required.  The other numeric parameters match values in the
-formulas above.  The value of the &#8220;elt&#8221; string is what is used in the
+formulas above.  The value of the "elt" string is what is used in the
 pair_coeff command to identify which settings from the library file
 you wish to read in.  There can be multiple entries in the library
-file with the same &#8220;elt&#8221; value; LAMMPS reads the 1st matching entry it
-finds and ignores the rest.</p>
-<p>Other parameters in the MEAM library file correspond to single-element
-potential parameters:</p>
-<pre class="literal-block">
-lat      = lattice structure of reference configuration
+file with the same "elt" value; LAMMPS reads the 1st matching entry it
+finds and ignores the rest.
+</P>
+<P>Other parameters in the MEAM library file correspond to single-element
+potential parameters:
+</P>
+<PRE>lat      = lattice structure of reference configuration
 z        = number of nearest neighbors in the reference structure
 ielement = atomic number
 atwt     = atomic weight
 alat     = lattice constant of reference structure
 esub     = energy per atom (eV) in the reference structure at equilibrium
-asub     = &quot;A&quot; parameter for MEAM (see e.g. <a class="reference internal" href="#baskes"><span>(Baskes)</span></a>)
-</pre>
-<p>The alpha, b0, b1, b2, b3, t0, t1, t2, t3 parameters correspond to the
-standard MEAM parameters in the literature <a class="reference internal" href="#baskes"><span>(Baskes)</span></a> (the b
+asub     = "A" parameter for MEAM (see e.g. <A HREF = "#Baskes">(Baskes)</A>) 
+</PRE>
+<P>The alpha, b0, b1, b2, b3, t0, t1, t2, t3 parameters correspond to the
+standard MEAM parameters in the literature <A HREF = "#Baskes">(Baskes)</A> (the b
 parameters are the standard beta parameters).  The rozero parameter is
 an element-dependent density scaling that weights the reference
-background density (see e.g. equation 4.5 in <a class="reference internal" href="#gullet"><span>(Gullet)</span></a>) and
+background density (see e.g. equation 4.5 in <A HREF = "#Gullet">(Gullet)</A>) and
 is typically 1.0 for single-element systems.  The ibar parameter
 selects the form of the function G(Gamma) used to compute the electron
-density; options are</p>
-<div class="highlight-python"><div class="highlight"><pre>0 =&gt; G = sqrt(1+Gamma)
-   1 =&gt; G = exp(Gamma/2)
-   2 =&gt; not implemented
-   3 =&gt; G = 2/(1+exp(-Gamma))
-   4 =&gt; G = sqrt(1+Gamma)
-  -5 =&gt; G = +-sqrt(abs(1+Gamma))
-</pre></div>
-</div>
-<p>If used, the MEAM parameter file contains settings that override or
+density; options are
+</P>
+<PRE>   0 => G = sqrt(1+Gamma)
+   1 => G = exp(Gamma/2)
+   2 => not implemented 
+   3 => G = 2/(1+exp(-Gamma))
+   4 => G = sqrt(1+Gamma)
+  -5 => G = +-sqrt(abs(1+Gamma)) 
+</PRE>
+<P>If used, the MEAM parameter file contains settings that override or
 complement the library file settings.  Examples of such parameter
-files are in the potentials directory with a &#8221;.meam&#8221; suffix.  Their
+files are in the potentials directory with a ".meam" suffix.  Their
 format is the same as is read by other Fortran MD codes.  Aside from
 blank and comment lines (start with #) which can appear anywhere, each
 line has one of the following forms.  Each line can also have a
-trailing comment (starting with #) which is ignored.</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">keyword</span> <span class="o">=</span> <span class="n">value</span>
-<span class="n">keyword</span><span class="p">(</span><span class="n">I</span><span class="p">)</span> <span class="o">=</span> <span class="n">value</span>
-<span class="n">keyword</span><span class="p">(</span><span class="n">I</span><span class="p">,</span><span class="n">J</span><span class="p">)</span> <span class="o">=</span> <span class="n">value</span>
-<span class="n">keyword</span><span class="p">(</span><span class="n">I</span><span class="p">,</span><span class="n">J</span><span class="p">,</span><span class="n">K</span><span class="p">)</span> <span class="o">=</span> <span class="n">value</span>
-</pre></div>
-</div>
-<p>The recognized keywords are as follows:</p>
-<p>Ec, alpha, rho0, delta, lattce, attrac, repuls, nn2, Cmin, Cmax, rc, delr,
-augt1, gsmooth_factor, re</p>
-<p>where</p>
-<pre class="literal-block">
-rc          = cutoff radius for cutoff function; default = 4.0
+trailing comment (starting with #) which is ignored.
+</P>
+<PRE>keyword = value
+keyword(I) = value
+keyword(I,J) = value
+keyword(I,J,K) = value 
+</PRE>
+<P>The recognized keywords are as follows:
+</P>
+<P>Ec, alpha, rho0, delta, lattce, attrac, repuls, nn2, Cmin, Cmax, rc, delr,
+augt1, gsmooth_factor, re
+</P>
+<P>where
+</P>
+<PRE>rc          = cutoff radius for cutoff function; default = 4.0
 delr        = length of smoothing distance for cutoff function; default = 0.1
 rho0(I)     = relative density for element I (overwrites value
               read from meamf file)
@@ -287,32 +181,32 @@ alpha(I,J)  = alpha parameter for pair potential between I and J (can
               be computed from bulk modulus of reference structure
 re(I,J)     = equilibrium distance between I and J in the reference
               structure
-Cmax(I,J,K) = Cmax screening parameter when I-J pair is screened
-              by K (I&lt;=J); default = 2.8
-Cmin(I,J,K) = Cmin screening parameter when I-J pair is screened
-              by K (I&lt;=J); default = 2.0
+Cmax(I,J,K) = Cmax screening parameter when I-J pair is screened 
+              by K (I<=J); default = 2.8
+Cmin(I,J,K) = Cmin screening parameter when I-J pair is screened 
+              by K (I<=J); default = 2.0
 lattce(I,J) = lattice structure of I-J reference structure:
                 dia = diamond (interlaced fcc for alloy)
                 fcc = face centered cubic
                 bcc = body centered cubic
-                dim = dimer
+                dim = dimer 
                 b1  = rock salt (NaCl structure)
-             hcp = hexagonal close-packed
-             c11 = MoSi2 structure
-             l12 = Cu3Au structure (lower case L, followed by 12)
+		hcp = hexagonal close-packed
+		c11 = MoSi2 structure
+		l12 = Cu3Au structure (lower case L, followed by 12)
                 b2  = CsCl structure (interpenetrating simple cubic)
 nn2(I,J)    = turn on second-nearest neighbor MEAM formulation for
-              I-J pair (see for example <a class="reference internal" href="#lee"><span>(Lee)</span></a>).
+              I-J pair (see for example <A HREF = "#Lee">(Lee)</A>).  
                 0 = second-nearest neighbor formulation off
                 1 = second-nearest neighbor formulation on
                 default = 0
 attrac(I,J) = additional cubic attraction term in Rose energy I-J pair potential
-                default = 0
+                default = 0            
 repuls(I,J) = additional cubic repulsive term in Rose energy I-J pair potential
-                default = 0
-zbl(I,J)    = blend the MEAM I-J pair potential with the ZBL potential for small
-              atom separations <a class="reference internal" href="pair_tersoff_zbl.html#zbl"><span>(ZBL)</span></a>
-                default = 1
+                default = 0     
+zbl(I,J)    = blend the MEAM I-J pair potential with the ZBL potential for small 
+              atom separations <A HREF = "#ZBL">(ZBL)</A> 
+                default = 1       
 gsmooth_factor  = factor determining the length of the G-function smoothing
                   region; only significant for ibar=0 or ibar=4.
                       99.0 = short smoothing region, sharp step
@@ -322,7 +216,7 @@ augt1           = integer flag for whether to augment t1 parameter by
                   3/5*t3 to account for old vs. new meam formulations;
                     0 = don't augment t1
                     1 = augment t1
-                    default = 1
+                    default = 1 
 ialloy          = integer flag to use alternative averaging rule for t parameters,
                   for comparison with the DYNAMO MEAM code
                     0 = standard averaging (matches ialloy=0 in DYNAMO)
@@ -334,8 +228,8 @@ mixture_ref_t   = integer flag to use mixture average of t to compute the backgr
                   (see description and warning elsewhere in this doc page)
                     0 = do not use mixture averaging for t in the reference density
                     1 = use mixture averaging for t in the reference density
-                    default = 0
-erose_form      = integer value to select the form of the Rose energy function
+                    default = 0 
+erose_form      = integer value to select the form of the Rose energy function 
                   (see description below).
                     default = 0
 emb_lin_neg     = integer value to select embedding function for negative densities
@@ -345,27 +239,30 @@ emb_lin_neg     = integer value to select embedding function for negative densit
 bkgd_dyn        = integer value to select background density formula
                     0 = rho_bkgd = rho_ref_meam(a) (as in the reference structure)
                     1 = rho_bkgd = rho0_meam(a)*Z_meam(a) (matches DYNAMO)
-                    default = 0
-</pre>
-<p>Rc, delr, re are in distance units (Angstroms in the case of metal
+                    default = 0 
+</PRE>
+<P>Rc, delr, re are in distance units (Angstroms in the case of metal
 units).  Ec and delta are in energy units (eV in the case of metal
-units).</p>
-<p>Each keyword represents a quantity which is either a scalar, vector,
+units).
+</P>
+<P>Each keyword represents a quantity which is either a scalar, vector,
 2d array, or 3d array and must be specified with the correct
 corresponding array syntax.  The indices I,J,K each run from 1 to N
-where N is the number of MEAM elements being used.</p>
-<p>Thus these lines</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">rho0</span><span class="p">(</span><span class="mi">2</span><span class="p">)</span> <span class="o">=</span> <span class="mf">2.25</span>
-<span class="n">alpha</span><span class="p">(</span><span class="mi">1</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span> <span class="o">=</span> <span class="mf">4.37</span>
-</pre></div>
-</div>
-<p>set rho0 for the 2nd element to the value 2.25 and set alpha for the
-alloy interaction between elements 1 and 2 to 4.37.</p>
-<p>The augt1 parameter is related to modifications in the MEAM
+where N is the number of MEAM elements being used.
+</P>
+<P>Thus these lines
+</P>
+<PRE>rho0(2) = 2.25
+alpha(1,2) = 4.37 
+</PRE>
+<P>set rho0 for the 2nd element to the value 2.25 and set alpha for the
+alloy interaction between elements 1 and 2 to 4.37.
+</P>
+<P>The augt1 parameter is related to modifications in the MEAM
 formulation of the partial electron density function.  In recent
 literature, an extra term is included in the expression for the
 third-order density in order to make the densities orthogonal (see for
-example <a class="reference internal" href="pair_polymorphic.html#wang"><span>(Wang)</span></a>, equation 3d); this term is included in the
+example <A HREF = "#Wang">(Wang)</A>, equation 3d); this term is included in the
 MEAM implementation in lammps.  However, in earlier published work
 this term was not included when deriving parameters, including most of
 those provided in the library.meam file included with lammps, and to
@@ -373,8 +270,9 @@ account for this difference the parameter t1 must be augmented by
 3/5*t3.  If augt1=1, the default, this augmentation is done
 automatically.  When parameter values are fit using the modified
 density function, as in more recent literature, augt1 should be set to
-0.</p>
-<p>The mixture_ref_t parameter is available to match results with those
+0.
+</P>
+<P>The mixture_ref_t parameter is available to match results with those
 of previous versions of lammps (before January 2011).  Newer versions
 of lammps, by default, use the single-element values of the t
 parameters to compute the background reference density.  This is the
@@ -384,133 +282,102 @@ reference density.  Setting mixture_ref_t=1 gives the old behavior.
 WARNING: using mixture_ref_t=1 will give results that are demonstrably
 incorrect for second-neighbor MEAM, and non-standard for
 first-neighbor MEAM; this option is included only for matching with
-previous versions of lammps and should be avoided if possible.</p>
-<p>The parameters attrac and repuls, along with the integer selection
+previous versions of lammps and should be avoided if possible.
+</P>
+<P>The parameters attrac and repuls, along with the integer selection
 parameter erose_form, can be used to modify the Rose energy function
 used to compute the pair potential.  This function gives the energy of
 the reference state as a function of interatomic spacing.  The form of
-this function is:</p>
-<div class="highlight-python"><div class="highlight"><pre>astar = alpha * (r/re - 1.d0)
-if erose_form = 0: erose = -Ec*(1+astar+a3*(astar**3)/(r/re))*exp(-astar)
+this function is:
+</P>
+<PRE>astar = alpha * (r/re - 1.d0)
+if erose_form = 0: erose = -Ec*(1+astar+a3*(astar**3)/(r/re))*exp(-astar) 
 if erose_form = 1: erose = -Ec*(1+astar+(-attrac+repuls/r)*(astar**3))*exp(-astar)
 if erose_form = 2: erose = -Ec*(1 +astar + a3*(astar**3))*exp(-astar)
-a3 = repuls, astar &lt; 0
-a3 = attrac, astar &gt;= 0
-</pre></div>
-</div>
-<p>Most published MEAM parameter sets use the default values attrac=repulse=0.
-Setting repuls=attrac=delta corresponds to the form used in several
-recent published MEAM parameter sets, such as <span class="xref std std-ref">(Vallone)</span></p>
-<div class="admonition note">
-<p class="first admonition-title">Note</p>
-<p class="last">The default form of the erose expression in LAMMPS was corrected
+a3 = repuls, astar < 0
+a3 = attrac, astar >= 0 
+</PRE>
+<P>Most published MEAM parameter sets use the default values attrac=repulse=0. 
+Setting repuls=attrac=delta corresponds to the form used in several 
+recent published MEAM parameter sets, such as <A HREF = "#Vallone">(Vallone)</A>
+</P>
+<P>NOTE: The default form of the erose expression in LAMMPS was corrected
 in March 2009.  The current version is correct, but may show different
 behavior compared with earlier versions of lammps with the attrac
 and/or repuls parameters are non-zero.  To obtain the previous default
 form, use erose_form = 1 (this form does not seem to appear in the
-literature).  An alternative form (see e.g. <a class="reference internal" href="#lee2"><span>(Lee2)</span></a>) is
-available using erose_form = 2.</p>
-</div>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, where types I and J correspond to
+literature).  An alternative form (see e.g. <A HREF = "#Lee2">(Lee2)</A>) is
+available using erose_form = 2.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, where types I and J correspond to
 two different element types, mixing is performed by LAMMPS with
 user-specifiable parameters as described above.  You never need to
-specify a pair_coeff command with I != J arguments for this style.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift, table, and tail options.</p>
-<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files.  Thus, you
+specify a pair_coeff command with I != J arguments for this style.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift, table, and tail options.
+</P>
+<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
+files</A>, since it is stored in potential files.  Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This style is part of the MEAM package.  It is only enabled if LAMMPS
+script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>This style is part of the MEAM package.  It is only enabled if LAMMPS
 was built with that package, which also requires the MEAM library be
-built and linked with LAMMPS.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_eam.html"><em>pair_style eam</em></a>,
-<a class="reference internal" href="pair_meam_spline.html"><em>pair_style meam/spline</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="baskes"><strong>(Baskes)</strong> Baskes, Phys Rev B, 46, 2727-2742 (1992).</p>
-<p id="gullet"><strong>(Gullet)</strong> Gullet, Wagner, Slepoy, SANDIA Report 2003-8782 (2003).
-This report may be accessed on-line via <a class="reference external" href="http://infoserve.sandia.gov/sand_doc/2003/038782.pdf">this link</a>.</p>
-<p id="lee"><strong>(Lee)</strong> Lee, Baskes, Phys. Rev. B, 62, 8564-8567 (2000).</p>
-<p id="lee2"><strong>(Lee2)</strong> Lee, Baskes, Kim, Cho.  Phys. Rev. B, 64, 184102 (2001).</p>
-<p id="valone"><strong>(Valone)</strong> Valone, Baskes, Martin, Phys. Rev. B, 73, 214209 (2006).</p>
-<p id="wang"><strong>(Wang)</strong> Wang, Van Hove, Ross, Baskes, J. Chem. Phys., 121, 5410 (2004).</p>
-<p id="zbl"><strong>(ZBL)</strong> J.F. Ziegler, J.P. Biersack, U. Littmark, &#8220;Stopping and Ranges
-of Ions in Matter&#8221;, Vol 1, 1985, Pergamon Press.</p>
-</div>
-</div>
+built and linked with LAMMPS.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_eam.html">pair_style eam</A>,
+<A HREF = "pair_meam_spline.html">pair_style meam/spline</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
+
+<A NAME = "Baskes"></A>
+
+<P><B>(Baskes)</B> Baskes, Phys Rev B, 46, 2727-2742 (1992).
+</P>
+<A NAME = "Gullet"></A>
+
+<P><B>(Gullet)</B> Gullet, Wagner, Slepoy, SANDIA Report 2003-8782 (2003).
+This report may be accessed on-line via <A HREF = "http://infoserve.sandia.gov/sand_doc/2003/038782.pdf">this link</A>.
+</P>
 
 
-           </div>
-          </div>
-          <footer>
-  
+<A NAME = "Lee"></A>
 
-  <hr/>
+<P><B>(Lee)</B> Lee, Baskes, Phys. Rev. B, 62, 8564-8567 (2000).
+</P>
+<A NAME = "Lee2"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+<P><B>(Lee2)</B> Lee, Baskes, Kim, Cho.  Phys. Rev. B, 64, 184102 (2001).
+</P>
+<A NAME = "Valone"></A>
 
-</footer>
+<P><B>(Valone)</B> Valone, Baskes, Martin, Phys. Rev. B, 73, 214209 (2006).
+</P>
+<A NAME = "Wang"></A>
 
-        </div>
-      </div>
+<P><B>(Wang)</B> Wang, Van Hove, Ross, Baskes, J. Chem. Phys., 121, 5410 (2004).
+</P>
+<A NAME = "ZBL"></A>
 
-    </section>
-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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\ No newline at end of file
+<P><B>(ZBL)</B> J.F. Ziegler, J.P. Biersack, U. Littmark, "Stopping and Ranges
+of Ions in Matter", Vol 1, 1985, Pergamon Press.
+</P>
+</HTML>
diff --git a/doc/pair_meam_spline.html b/doc/pair_meam_spline.html
index 81357a61b4..e1a17d7b54 100644
--- a/doc/pair_meam_spline.html
+++ b/doc/pair_meam_spline.html
@@ -1,310 +1,152 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="pair-style-meam-spline">
-<h1>pair_style meam/spline<a class="headerlink" href="#pair-style-meam-spline" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-meam-spline-omp">
-<h1>pair_style meam/spline/omp<a class="headerlink" href="#pair-style-meam-spline-omp" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style meam/spline
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style meam/spline
+
+
+<HR>
+
+<H3>pair_style meam/spline 
+</H3>
+<H3>pair_style meam/spline/omp 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style meam/spline 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style meam/spline
 pair_coeff * * Ti.meam.spline Ti
-pair_coeff * * Ti.meam.spline Ti Ti Ti
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>meam/spline</em> style computes pairwise interactions for metals
+pair_coeff * * Ti.meam.spline Ti Ti Ti 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>meam/spline</I> style computes pairwise interactions for metals
 using a variant of modified embedded-atom method (MEAM) potentials
-<a class="reference internal" href="pair_meam_sw_spline.html#lenosky"><span>(Lenosky)</span></a>.  The total energy E is given by</p>
-<img alt="_images/pair_meam_spline.jpg" class="align-center" src="_images/pair_meam_spline.jpg" />
-<p>where rho_i is the density at atom I, theta_jik is the angle between
+<A HREF = "#Lenosky">(Lenosky)</A>.  The total energy E is given by
+</P>
+<CENTER><IMG SRC = "Eqs/pair_meam_spline.jpg">
+</CENTER>
+<P>where rho_i is the density at atom I, theta_jik is the angle between
 atoms J, I, and K centered on atom I. The five functions Phi, U, rho,
-f, and g are represented by cubic splines.</p>
-<p>The cutoffs and the coefficients for these spline functions are listed
+f, and g are represented by cubic splines.
+</P>
+<P>The cutoffs and the coefficients for these spline functions are listed
 in a parameter file which is specified by the
-<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command.  Parameter files for different
-elements are included in the &#8220;potentials&#8221; directory of the LAMMPS
-distribution and have a &#8221;.meam.spline&#8221; file suffix.  All of these
-files are parameterized in terms of LAMMPS <a class="reference internal" href="units.html"><em>metal units</em></a>.</p>
-<p>Note that unlike for other potentials, cutoffs for spline-based MEAM
+<A HREF = "pair_coeff.html">pair_coeff</A> command.  Parameter files for different
+elements are included in the "potentials" directory of the LAMMPS
+distribution and have a ".meam.spline" file suffix.  All of these
+files are parameterized in terms of LAMMPS <A HREF = "units.html">metal units</A>.
+</P>
+<P>Note that unlike for other potentials, cutoffs for spline-based MEAM
 potentials are not set in the pair_style or pair_coeff command; they
-are specified in the potential files themselves.</p>
-<p>Unlike the EAM pair style, which retrieves the atomic mass from the
+are specified in the potential files themselves.
+</P>
+<P>Unlike the EAM pair style, which retrieves the atomic mass from the
 potential file, the spline-based MEAM potentials do not include mass
-information; thus you need to use the <a class="reference internal" href="mass.html"><em>mass</em></a> command to
-specify it.</p>
-<p>Only a single pair_coeff command is used with the <em>meam/spline</em> style
+information; thus you need to use the <A HREF = "mass.html">mass</A> command to
+specify it.
+</P>
+<P>Only a single pair_coeff command is used with the <I>meam/spline</I> style
 which specifies a potential file with parameters for all needed
 elements.  These are mapped to LAMMPS atom types by specifying N
 additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:</p>
-<ul class="simple">
-<li>filename</li>
-<li>N element names = mapping of spline-based MEAM elements to atom types</li>
-</ul>
-<p>See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways
-to specify the path for the potential file.</p>
-<p>As an example, imagine the Ti.meam.spline file has values for Ti.  If
+where N is the number of LAMMPS atom types:
+</P>
+<UL><LI>filename
+<LI>N element names = mapping of spline-based MEAM elements to atom types 
+</UL>
+<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
+to specify the path for the potential file.
+</P>
+<P>As an example, imagine the Ti.meam.spline file has values for Ti.  If
 your LAMMPS simulation has 3 atoms types and they are all to be
 treated with this potentials, you would use the following pair_coeff
-command:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * Ti.meam.spline Ti Ti Ti
-</pre></div>
-</div>
-<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+command:
+</P>
+<PRE>pair_coeff * * Ti.meam.spline Ti Ti Ti 
+</PRE>
+<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The three Ti arguments map LAMMPS atom types 1,2,3 to the Ti element
 in the potential file.  If a mapping value is specified as NULL, the
-mapping is not performed.  This can be used when a <em>meam/spline</em>
-potential is used as part of the <em>hybrid</em> pair style.  The NULL values
+mapping is not performed.  This can be used when a <I>meam/spline</I>
+potential is used as part of the <I>hybrid</I> pair style.  The NULL values
 are placeholders for atom types that will be used with other
-potentials.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The <em>meam/spline</em> style currently supports only
+potentials.
+</P>
+<P>IMPORTANT NOTE: The <I>meam/spline</I> style currently supports only
 single-element MEAM potentials.  It may be extended for alloy systems
-in the future.</p>
-</div>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+in the future.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>The current version of this pair style does not support multiple
-element types or mixing.  It has been designed for pure elements only.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift, table, and tail options.</p>
-<p>The <em>meam/spline</em> pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in an external
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>The current version of this pair style does not support multiple
+element types or mixing.  It has been designed for pure elements only.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift, table, and tail options.
+</P>
+<P>The <I>meam/spline</I> pair style does not write its information to <A HREF = "restart.html">binary
+restart files</A>, since it is stored in an external
 potential parameter file.  Thus, you need to re-specify the pair_style
-and pair_coeff commands in an input script that reads a restart file.</p>
-<p>The <em>meam/spline</em> pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This pair style requires the <a class="reference internal" href="newton.html"><em>newton</em></a> setting to be &#8220;on&#8221;
-for pair interactions.</p>
-<p>This pair style is only enabled if LAMMPS was built with the USER-MISC
-package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
-for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_meam.html"><em>pair_style meam</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="lenosky"><strong>(Lenosky)</strong> Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter,
+and pair_coeff commands in an input script that reads a restart file.
+</P>
+<P>The <I>meam/spline</I> pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  They do not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>This pair style requires the <A HREF = "newton.html">newton</A> setting to be "on"
+for pair interactions.
+</P>
+<P>This pair style is only enabled if LAMMPS was built with the USER-MISC
+package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
+for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_meam.html">pair_style meam</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
+
+<A NAME = "Lenosky"></A>
+
+<P><B>(Lenosky)</B> Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter,
 Kress, Modelling Simulation Materials Science Enginerring, 8, 825
-(2000).</p>
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index c7ccbf8bd7..391a28686d 100644
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+++ b/doc/pair_meam_sw_spline.html
@@ -1,303 +1,146 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="pair-style-meam-sw-spline">
-<h1>pair_style meam/sw/spline<a class="headerlink" href="#pair-style-meam-sw-spline" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-meam-sw-spline-omp">
-<h1>pair_style meam/sw/spline/omp<a class="headerlink" href="#pair-style-meam-sw-spline-omp" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style meam/sw/spline
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style meam/sw/spline
+
+
+<HR>
+
+<H3>pair_style meam/sw/spline 
+</H3>
+<H3>pair_style meam/sw/spline/omp 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style meam/sw/spline 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style meam/sw/spline
 pair_coeff * * Ti.meam.sw.spline Ti
-pair_coeff * * Ti.meam.sw.spline Ti Ti Ti
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>meam/sw/spline</em> style computes pairwise interactions for metals
+pair_coeff * * Ti.meam.sw.spline Ti Ti Ti 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>meam/sw/spline</I> style computes pairwise interactions for metals
 using a variant of modified embedded-atom method (MEAM) potentials
-<a class="reference internal" href="#lenosky"><span>(Lenosky)</span></a> with an additional Stillinger-Weber (SW) term
-<a class="reference internal" href="pair_sw.html#stillinger"><span>(Stillinger)</span></a> in the energy.  This form of the potential
+<A HREF = "#Lenosky">(Lenosky)</A> with an additional Stillinger-Weber (SW) term
+<A HREF = "#Stillinger">(Stillinger)</A> in the energy.  This form of the potential
 was first proposed by Nicklas, Fellinger, and Park
-<a class="reference internal" href="#nicklas"><span>(Nicklas)</span></a>.  We refer to it as MEAM+SW.  The total energy E
-is given by</p>
-<img alt="_images/pair_meam_sw_spline.jpg" class="align-center" src="_images/pair_meam_sw_spline.jpg" />
-<p>where rho_I is the density at atom I, theta_JIK is the angle between
-atoms J, I, and K centered on atom I. The seven functions
-Phi, F, G, U, rho, f, and g are represented by cubic splines.</p>
-<p>The cutoffs and the coefficients for these spline functions are listed
+<A HREF = "#Nicklas">(Nicklas)</A>.  We refer to it as MEAM+SW.  The total energy E
+is given by
+</P>
+<CENTER><IMG SRC = "Eqs/pair_meam_sw_spline.jpg">
+</CENTER>
+<P>where rho_I is the density at atom I, theta_JIK is the angle between 
+atoms J, I, and K centered on atom I. The seven functions 
+Phi, F, G, U, rho, f, and g are represented by cubic splines.
+</P>
+<P>The cutoffs and the coefficients for these spline functions are listed
 in a parameter file which is specified by the
-<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command.  Parameter files for different
-elements are included in the &#8220;potentials&#8221; directory of the LAMMPS
-distribution and have a &#8221;.meam.sw.spline&#8221; file suffix.  All of these
-files are parameterized in terms of LAMMPS <a class="reference internal" href="units.html"><em>metal units</em></a>.</p>
-<p>Note that unlike for other potentials, cutoffs for spline-based
+<A HREF = "pair_coeff.html">pair_coeff</A> command.  Parameter files for different
+elements are included in the "potentials" directory of the LAMMPS
+distribution and have a ".meam.sw.spline" file suffix.  All of these
+files are parameterized in terms of LAMMPS <A HREF = "units.html">metal units</A>.
+</P>
+<P>Note that unlike for other potentials, cutoffs for spline-based
 MEAM+SW potentials are not set in the pair_style or pair_coeff
-command; they are specified in the potential files themselves.</p>
-<p>Unlike the EAM pair style, which retrieves the atomic mass from the
+command; they are specified in the potential files themselves.
+</P>
+<P>Unlike the EAM pair style, which retrieves the atomic mass from the
 potential file, the spline-based MEAM+SW potentials do not include
-mass information; thus you need to use the <a class="reference internal" href="mass.html"><em>mass</em></a> command to
-specify it.</p>
-<p>Only a single pair_coeff command is used with the meam/sw/spline style
+mass information; thus you need to use the <A HREF = "mass.html">mass</A> command to
+specify it.
+</P>
+<P>Only a single pair_coeff command is used with the meam/sw/spline style
 which specifies a potential file with parameters for all needed
 elements.  These are mapped to LAMMPS atom types by specifying N
 additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:</p>
-<ul class="simple">
-<li>filename</li>
-<li>N element names = mapping of spline-based MEAM+SW elements to atom types</li>
-</ul>
-<p>See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways
-to specify the path for the potential file.</p>
-<p>As an example, imagine the Ti.meam.sw.spline file has values for Ti.
+where N is the number of LAMMPS atom types:
+</P>
+<UL><LI>filename
+<LI>N element names = mapping of spline-based MEAM+SW elements to atom types 
+</UL>
+<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
+to specify the path for the potential file.
+</P>
+<P>As an example, imagine the Ti.meam.sw.spline file has values for Ti.
 If your LAMMPS simulation has 3 atoms types and they are all to be
 treated with this potential, you would use the following pair_coeff
-command:</p>
-<p>pair_coeff * * Ti.meam.sw.spline Ti Ti Ti</p>
-<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+command:
+</P>
+<P>pair_coeff * * Ti.meam.sw.spline Ti Ti Ti
+</P>
+<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The three Ti arguments map LAMMPS atom types 1,2,3 to the Ti element
 in the potential file. If a mapping value is specified as NULL, the
-mapping is not performed. This can be used when a <em>meam/sw/spline</em>
+mapping is not performed. This can be used when a <I>meam/sw/spline</I>
 potential is used as part of the hybrid pair style. The NULL values
 are placeholders for atom types that will be used with other
-potentials.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The <em>meam/sw/spline</em> style currently supports only
+potentials.
+</P>
+<P>IMPORTANT NOTE: The <I>meam/sw/spline</I> style currently supports only
 single-element MEAM+SW potentials.  It may be extended for alloy
-systems in the future.</p>
-</div>
-<p>Example input scripts that use this pair style are provided
-in the examples/USER/misc/meam_sw_spline directory.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>The pair style does not support multiple element types or mixing.
-It has been designed for pure elements only.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift, table, and tail options.</p>
-<p>The <em>meam/sw/spline</em> pair style does not write its information to
-<a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in an external
+systems in the future.
+</P>
+<P>Example input scripts that use this pair style are provided
+in the examples/USER/misc/meam_sw_spline directory.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>The pair style does not support multiple element types or mixing. 
+It has been designed for pure elements only.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift, table, and tail options.
+</P>
+<P>The <I>meam/sw/spline</I> pair style does not write its information to
+<A HREF = "restart.html">binary restart files</A>, since it is stored in an external
 potential parameter file.  Thus, you need to re-specify the pair_style
-and pair_coeff commands in an input script that reads a restart file.</p>
-<p>The <em>meam/sw/spline</em> pair style can only be used via the <em>pair</em>
-keyword of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not
-support the <em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This pair style requires the <a class="reference internal" href="newton.html"><em>newton</em></a> setting to be &#8220;on&#8221;
-for pair interactions.</p>
-<p>This pair style is only enabled if LAMMPS was built with the USER-MISC package.
-See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_meam.html"><em>pair_style meam</em></a>,
-<a class="reference internal" href="pair_meam_spline.html"><em>pair_style meam/spline</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="lenosky"><strong>(Lenosky)</strong> Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter,
-Kress, Modell. Simul. Mater. Sci. Eng. 8, 825 (2000).</p>
-<p id="stillinger"><strong>(Stillinger)</strong> Stillinger, Weber, Phys. Rev. B 31, 5262 (1985).</p>
-<p id="nicklas"><strong>(Nicklas)</strong>
+and pair_coeff commands in an input script that reads a restart file.
+</P>
+<P>The <I>meam/sw/spline</I> pair style can only be used via the <I>pair</I>
+keyword of the <A HREF = "run_style.html">run_style respa</A> command.  They do not
+support the <I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>This pair style requires the <A HREF = "newton.html">newton</A> setting to be "on"
+for pair interactions.
+</P>
+<P>This pair style is only enabled if LAMMPS was built with the USER-MISC package.
+See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_meam.html">pair_style meam</A>,
+<A HREF = "pair_meam_spline.html">pair_style meam/spline</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
+
+<A NAME = "Lenosky"></A>
+
+<P><B>(Lenosky)</B> Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter,
+Kress, Modell. Simul. Mater. Sci. Eng. 8, 825 (2000).
+</P>
+<A NAME = "Stillinger"></A>
+
+<P><B>(Stillinger)</B> Stillinger, Weber, Phys. Rev. B 31, 5262 (1985).
+</P>
+<A NAME = "Nicklas"></A>
+
+<P><B>(Nicklas)</B> 
 The spline-based MEAM+SW format was first devised and used to develop
 potentials for bcc transition metals by Jeremy Nicklas, Michael Fellinger,
-and Hyoungki Park at The Ohio State University.</p>
-</div>
-</div>
-
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+and Hyoungki Park at The Ohio State University.
+</P>
+</HTML>
diff --git a/doc/pair_mie.html b/doc/pair_mie.html
index e2e1d1c1a8..e5207cb232 100644
--- a/doc/pair_mie.html
+++ b/doc/pair_mie.html
@@ -1,273 +1,107 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="pair-style-mie-cut-command">
-<span id="index-0"></span><h1>pair_style mie/cut command<a class="headerlink" href="#pair-style-mie-cut-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-mie-cut-gpu-command">
-<h1>pair_style mie/cut/gpu command<a class="headerlink" href="#pair-style-mie-cut-gpu-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style mie/cut cutoff
-</pre></div>
-</div>
-<ul class="simple">
-<li>cutoff = global cutoff for mie/cut interactions (distance units)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style mie/cut 10.0
+
+
+<HR>
+
+<H3>pair_style mie/cut command 
+</H3>
+<H3>pair_style mie/cut/gpu command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style mie/cut cutoff 
+</PRE>
+<UL><LI>cutoff = global cutoff for mie/cut interactions (distance units) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style mie/cut 10.0
 pair_coeff 1 1 0.72 3.40 23.00 6.66
 pair_coeff 2 2 0.30 3.55 12.65 6.00
-pair_coeff 1 2 0.46 3.32 16.90 6.31
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>mie/cut</em> style computes the Mie potential, given by</p>
-<img alt="_images/pair_mie.jpg" class="align-center" src="_images/pair_mie.jpg" />
-<p>Rc is the cutoff and C is a function that depends on the repulsive and
-attractive exponents, given by:</p>
-<img alt="_images/pair_mie2.jpg" class="align-center" src="_images/pair_mie2.jpg" />
-<p>Note that for 12/6 exponents, C is equal to 4 and the formula is the
-same as the standard Lennard-Jones potential.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+pair_coeff 1 2 0.46 3.32 16.90 6.31 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>mie/cut</I> style computes the Mie potential, given by
+</P>
+<CENTER><IMG SRC = "Eqs/pair_mie.jpg">
+</CENTER>
+<P>Rc is the cutoff and C is a function that depends on the repulsive and 
+attractive exponents, given by:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_mie2.jpg">
+</CENTER>
+<P>Note that for 12/6 exponents, C is equal to 4 and the formula is the
+same as the standard Lennard-Jones potential.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands, or by mixing as described below:</p>
-<ul class="simple">
-<li>epsilon (energy units)</li>
-<li>sigma (distance units)</li>
-<li>gammaR</li>
-<li>gammaA</li>
-<li>cutoff (distance units)</li>
-</ul>
-<p>The last coefficient is optional.  If not specified, the global
-cutoff specified in the pair_style command is used.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands, or by mixing as described below:
+</P>
+<UL><LI>epsilon (energy units)
+<LI>sigma (distance units)
+<LI>gammaR
+<LI>gammaA
+<LI>cutoff (distance units) 
+</UL>
+<P>The last coefficient is optional.  If not specified, the global 
+cutoff specified in the pair_style command is used.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distance for all of the mie/cut pair styles can be mixed.
 If not explicity defined, both the repulsive and attractive gamma
 exponents for different atoms will be calculated following the same
 mixing rule defined for distances.  The default mix value is
-<em>geometric</em>. See the &#8220;pair_modify&#8221; command for details.</p>
-<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
-option for the energy of the pair interaction.</p>
-<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> tail
+<I>geometric</I>. See the "pair_modify" command for details.
+</P>
+<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> shift
+option for the energy of the pair interaction.
+</P>
+<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> tail
 option for adding a long-range tail correction to the energy and
-pressure of the pair interaction.</p>
-<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-<p>This pair style supports the use of the <em>inner</em>, <em>middle</em>, and <em>outer</em>
-keywords of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command, meaning the
+pressure of the pair interaction.
+</P>
+<P>This pair style writes its information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+</P>
+<P>This pair style supports the use of the <I>inner</I>, <I>middle</I>, and <I>outer</I>
+keywords of the <A HREF = "run_style.html">run_style respa</A> command, meaning the
 pairwise forces can be partitioned by distance at different levels of
-the rRESPA hierarchy.  See the <a class="reference internal" href="run_style.html"><em>run_style</em></a> command for
-details.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="mie"><strong>(Mie)</strong> G. Mie, Ann Phys, 316, 657 (1903).</p>
-<p id="avendano"><strong>(Avendano)</strong> C. Avendano, T. Lafitte, A. Galindo, C. S. Adjiman,
-G. Jackson, E. Muller, J Phys Chem B, 115, 11154 (2011).</p>
-</div>
-</div>
+the rRESPA hierarchy.  See the <A HREF = "run_style.html">run_style</A> command for
+details.
+</P>
+<HR>
 
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
-           </div>
-          </div>
-          <footer>
-  
+<A NAME = "Mie"></A>
 
-  <hr/>
+<P><B>(Mie)</B> G. Mie, Ann Phys, 316, 657 (1903).
+</P>
+<A NAME = "Avendano"></A>
 
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-    <p>
-        &copy; Copyright .
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+<P><B>(Avendano)</B> C. Avendano, T. Lafitte, A. Galindo, C. S. Adjiman,
+G. Jackson, E. Muller, J Phys Chem B, 115, 11154 (2011).
+</P>
+</HTML>
diff --git a/doc/pair_modify.html b/doc/pair_modify.html
index 1bf713ad94..f6013a430e 100644
--- a/doc/pair_modify.html
+++ b/doc/pair_modify.html
@@ -1,238 +1,130 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="pair-modify-command">
-<span id="index-0"></span><h1>pair_modify command<a class="headerlink" href="#pair-modify-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_modify keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>one or more keyword/value pairs may be listed</li>
-<li>keyword = <em>pair</em> or <em>special</em> or <em>shift</em> or <em>mix</em> or <em>table</em> or <em>table/disp</em> or <em>tabinner</em> or <em>tabinner/disp</em> or <em>tail</em> or <em>compute</em></li>
-</ul>
-<pre class="literal-block">
-<em>pair</em> values = sub-style N special which w1 wt2 wt3
-    sub-style = sub-style of <a class="reference internal" href="pair_hybrid.html"><em>pair hybrid</em></a>
+
+
+<HR>
+
+<H3>pair_modify command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_modify keyword values ... 
+</PRE>
+<UL><LI>one or more keyword/value pairs may be listed 
+
+<LI>keyword = <I>pair</I> or <I>special</I> or <I>shift</I> or <I>mix</I> or <I>table</I> or <I>table/disp</I> or <I>tabinner</I> or <I>tabinner/disp</I> or <I>tail</I> or <I>compute</I> 
+
+<PRE>  <I>pair</I> values = sub-style N special which w1 wt2 wt3
+    sub-style = sub-style of <A HREF = "pair_hybrid.html">pair hybrid</A>
     N = which instance of sub-style (only if sub-style is used multiple times)
-  <em>special</em> values = flavor w1 w2 w3
-    flavor = <em>lj/coul</em> or <em>lj</em> or <em>coul</em>
+  <I>special</I> values = flavor w1 w2 w3
+    flavor = <I>lj/coul</I> or <I>lj</I> or <I>coul</I>
     w1,w2,w3 = weights from 0.0 to 1.0 inclusive
-  <em>mix</em> value = <em>geometric</em> or <em>arithmetic</em> or <em>sixthpower</em>
-  <em>shift</em> value = <em>yes</em> or <em>no</em>
-  <em>table</em> value = N
+  <I>mix</I> value = <I>geometric</I> or <I>arithmetic</I> or <I>sixthpower</I>
+  <I>shift</I> value = <I>yes</I> or <I>no</I>
+  <I>table</I> value = N
     2^N = # of values in table
-  <em>table/disp</em> value = N
+  <I>table/disp</I> value = N
     2^N = # of values in table
-  <em>tabinner</em> value = cutoff
+  <I>tabinner</I> value = cutoff
     cutoff = inner cutoff at which to begin table (distance units)
-  <em>tabinner/disp</em> value = cutoff
+  <I>tabinner/disp</I> value = cutoff
     cutoff = inner cutoff at which to begin table (distance units)
-  <em>tail</em> value = <em>yes</em> or <em>no</em>
-  <em>compute</em> value = <em>yes</em> or <em>no</em>
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_modify shift yes mix geometric
+  <I>tail</I> value = <I>yes</I> or <I>no</I>
+  <I>compute</I> value = <I>yes</I> or <I>no</I> 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_modify shift yes mix geometric
 pair_modify tail yes
-pair_modify table 12
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Modify the parameters of the currently defined pair style.  Not all
-parameters are relevant to all pair styles.</p>
-<p>If used, the <em>pair</em> keyword must appear first in the list of keywords.
-It can only be used with the <a class="reference internal" href="pair_hybrid.html"><em>hybrid and hybrid/overlay</em></a> pair styles.  It means that all the
+pair_modify table 12 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Modify the parameters of the currently defined pair style.  Not all
+parameters are relevant to all pair styles.
+</P>
+<P>If used, the <I>pair</I> keyword must appear first in the list of keywords.
+It can only be used with the <A HREF = "pair_hybrid.html">hybrid and
+hybrid/overlay</A> pair styles.  It means that all the
 following parameters will only be modified for the specified
 sub-style.  If the sub-style is defined multiple times, then an
-additional numeric argument <em>N</em> must also be specified, which is a
+additional numeric argument <I>N</I> must also be specified, which is a
 number from 1 to M where M is the number of times the sub-style was
-listed in the <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a> command.  The extra
+listed in the <A HREF = "pair_hybrid.html">pair_style hybrid</A> command.  The extra
 number indicates which instance of the sub-style the remaining
-keywords will be applied to.  Note that if the <em>pair</em> keyword is not
-used, and the pair style is <em>hybrid</em> or <em>hybrid/overlay</em>, then all the
-specified keywords will be applied to all sub-styles.</p>
-<p>If used, the <em>special</em> keyword must appear second in the list of
-keywords, and must follow the <em>pair</em> keyword.  Like the <em>pair</em>
-keyword, it also can only be used with the <a class="reference internal" href="pair_hybrid.html"><em>hybrid and hybrid/overlay</em></a> pair styles.  Its parameters are
-similar to the <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command, and it
+keywords will be applied to.  Note that if the <I>pair</I> keyword is not
+used, and the pair style is <I>hybrid</I> or <I>hybrid/overlay</I>, then all the
+specified keywords will be applied to all sub-styles.
+</P>
+<P>If used, the <I>special</I> keyword must appear second in the list of
+keywords, and must follow the <I>pair</I> keyword.  Like the <I>pair</I>
+keyword, it also can only be used with the <A HREF = "pair_hybrid.html">hybrid and
+hybrid/overlay</A> pair styles.  Its parameters are
+similar to the <A HREF = "special_bonds.html">special_bonds</A> command, and it
 overrides the special_bond settings for the specified sub-style.  More
-details are given below.</p>
-<p>The <em>mix</em> keyword affects pair coefficients for interactions between
+details are given below.
+</P>
+<P>The <I>mix</I> keyword affects pair coefficients for interactions between
 atoms of type I and J, when I != J and the coefficients are not
 explicitly set in the input script.  Note that coefficients for I = J
 must be set explicitly, either in the input script via the
-&#8220;pair_coeff&#8221; command or in the &#8220;Pair Coeffs&#8221; section of the <a class="reference internal" href="read_data.html"><em>data file</em></a>.  For some pair styles it is not necessary to
-specify coefficients when I != J, since a &#8220;mixing&#8221; rule will create
-them from the I,I and J,J settings.  The pair_modify <em>mix</em> value
+"pair_coeff" command or in the "Pair Coeffs" section of the <A HREF = "read_data.html">data
+file</A>.  For some pair styles it is not necessary to
+specify coefficients when I != J, since a "mixing" rule will create
+them from the I,I and J,J settings.  The pair_modify <I>mix</I> value
 determines what formulas are used to compute the mixed coefficients.
-In each case, the cutoff distance is mixed the same way as sigma.</p>
-<p>Note that not all pair styles support mixing.  Also, some mix options
+In each case, the cutoff distance is mixed the same way as sigma.
+</P>
+<P>Note that not all pair styles support mixing.  Also, some mix options
 are not available for certain pair styles.  See the doc page for
 individual pair styles for those restrictions.  Note also that the
-<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command also can be to directly set
+<A HREF = "pair_coeff.html">pair_coeff</A> command also can be to directly set
 coefficients for a specific I != J pairing, in which case no mixing is
-performed.</p>
-<p>mix <em>geometric</em></p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">epsilon_ij</span> <span class="o">=</span> <span class="n">sqrt</span><span class="p">(</span><span class="n">epsilon_i</span> <span class="o">*</span> <span class="n">epsilon_j</span><span class="p">)</span>
-<span class="n">sigma_ij</span> <span class="o">=</span> <span class="n">sqrt</span><span class="p">(</span><span class="n">sigma_i</span> <span class="o">*</span> <span class="n">sigma_j</span><span class="p">)</span>
-</pre></div>
-</div>
-<p>mix <em>arithmetic</em></p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">epsilon_ij</span> <span class="o">=</span> <span class="n">sqrt</span><span class="p">(</span><span class="n">epsilon_i</span> <span class="o">*</span> <span class="n">epsilon_j</span><span class="p">)</span>
-<span class="n">sigma_ij</span> <span class="o">=</span> <span class="p">(</span><span class="n">sigma_i</span> <span class="o">+</span> <span class="n">sigma_j</span><span class="p">)</span> <span class="o">/</span> <span class="mi">2</span>
-</pre></div>
-</div>
-<p>mix <em>sixthpower</em></p>
-<div class="highlight-python"><div class="highlight"><pre>epsilon_ij = (2 * sqrt(epsilon_i*epsilon_j) * sigma_i^3 * sigma_j^3) /
+performed.
+</P>
+<P>mix <I>geometric</I>
+</P>
+<PRE>epsilon_ij = sqrt(epsilon_i * epsilon_j)
+sigma_ij = sqrt(sigma_i * sigma_j) 
+</PRE>
+<P>mix <I>arithmetic</I>
+</P>
+<PRE>epsilon_ij = sqrt(epsilon_i * epsilon_j)
+sigma_ij = (sigma_i + sigma_j) / 2 
+</PRE>
+<P>mix <I>sixthpower</I>
+</P>
+<PRE>epsilon_ij = (2 * sqrt(epsilon_i*epsilon_j) * sigma_i^3 * sigma_j^3) /
              (sigma_i^6 + sigma_j^6)
-sigma_ij = ((sigma_i**6 + sigma_j**6) / 2) ^ (1/6)
-</pre></div>
-</div>
-<p>The <em>shift</em> keyword determines whether a Lennard-Jones potential is
+sigma_ij = ((sigma_i**6 + sigma_j**6) / 2) ^ (1/6) 
+</PRE>
+<P>The <I>shift</I> keyword determines whether a Lennard-Jones potential is
 shifted at its cutoff to 0.0.  If so, this adds an energy term to each
 pairwise interaction which will be included in the thermodynamic
 output, but does not affect pair forces or atom trajectories.  See the
 doc page for individual pair styles to see which ones support this
-option.</p>
-<p>The <em>table</em> and <em>table/disp</em> keywords apply to pair styles with a
+option.
+</P>
+<P>The <I>table</I> and <I>table/disp</I> keywords apply to pair styles with a
 long-range Coulombic term or long-range dispersion term respectively;
 see the doc page for individual styles to see which potentials support
 these options.  If N is non-zero, a table of length 2^N is
 pre-computed for forces and energies, which can shrink their
 computational cost by up to a factor of 2.  The table is indexed via a
-bit-mapping technique <a class="reference internal" href="pair_table.html#wolff"><span>(Wolff)</span></a> and a linear interpolation is
+bit-mapping technique <A HREF = "#Wolff">(Wolff)</A> and a linear interpolation is
 performed between adjacent table values.  In our experiments with
 different table styles (lookup, linear, spline), this method typically
-gave the best performance in terms of speed and accuracy.</p>
-<p>The choice of table length is a tradeoff in accuracy versus speed.  A
+gave the best performance in terms of speed and accuracy.
+</P>
+<P>The choice of table length is a tradeoff in accuracy versus speed.  A
 larger N yields more accurate force computations, but requires more
 memory which can slow down the computation due to cache misses.  A
 reasonable value of N is between 8 and 16.  The default value of 12
@@ -241,106 +133,110 @@ no-table (N = 0) option.  For N = 0, forces and energies are computed
 directly, using a polynomial fit for the needed erfc() function
 evaluation, which is what earlier versions of LAMMPS did.  Values
 greater than 16 typically slow down the simulation and will not
-improve accuracy; values from 1 to 8 give unreliable results.</p>
-<p>The <em>tabinner</em> and <em>tabinner/disp</em> keywords set an inner cutoff above
+improve accuracy; values from 1 to 8 give unreliable results.
+</P>
+<P>The <I>tabinner</I> and <I>tabinner/disp</I> keywords set an inner cutoff above
 which the pairwise computation is done by table lookup (if tables are
 invoked), for the corresponding Coulombic and dispersion tables
-discussed with the <em>table</em> and <em>table/disp</em> keywords.  The smaller the
+discussed with the <I>table</I> and <I>table/disp</I> keywords.  The smaller the
 cutoff is set, the less accurate the table becomes (for a given number
 of table values), which can require use of larger tables.  The default
 cutoff value is sqrt(2.0) distance units which means nearly all
 pairwise interactions are computed via table lookup for simulations
-with &#8220;real&#8221; units, but some close pairs may be computed directly
-(non-table) for simulations with &#8220;lj&#8221; units.</p>
-<p>When the <em>tail</em> keyword is set to <em>yes</em>, certain pair styles will add
-a long-range VanderWaals tail &#8220;correction&#8221; to the energy and pressure.
+with "real" units, but some close pairs may be computed directly
+(non-table) for simulations with "lj" units.
+</P>
+<P>When the <I>tail</I> keyword is set to <I>yes</I>, certain pair styles will add
+a long-range VanderWaals tail "correction" to the energy and pressure.
 These corrections are bookkeeping terms which do not affect dynamics,
 unless a constant-pressure simulation is being performed.  See the doc
 page for individual styles to see which support this option.  These
 corrections are included in the calculation and printing of
-thermodynamic quantities (see the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a>
+thermodynamic quantities (see the <A HREF = "thermo_style.html">thermo_style</A>
 command).  Their effect will also be included in constant NPT or NPH
 simulations where the pressure influences the simulation box
-dimensions (e.g. the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> and <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a>
+dimensions (e.g. the <A HREF = "fix_nh.html">fix npt</A> and <A HREF = "fix_nh.html">fix nph</A>
 commands).  The formulas used for the long-range corrections come from
-equation 5 of <a class="reference internal" href="#sun"><span>(Sun)</span></a>.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The tail correction terms are computed at the
+equation 5 of <A HREF = "#Sun">(Sun)</A>.
+</P>
+<P>IMPORTANT NOTE: The tail correction terms are computed at the
 beginning of each run, using the current atom counts of each atom
 type.  If atoms are deleted (or lost) or created during a simulation,
-e.g. via the <a class="reference internal" href="fix_gcmc.html"><em>fix gcmc</em></a> command, the correction factors
+e.g. via the <A HREF = "fix_gcmc.html">fix gcmc</A> command, the correction factors
 are not re-computed.  If you expect the counts to change dramatically,
 you can break a run into a series of shorter runs so that the
-correction factors are re-computed more frequently.</p>
-</div>
-<p>Several additional assumptions are inherent in using tail corrections,
-including the following:</p>
-<ul class="simple">
-<li>The simulated system is a 3d bulk homogeneous liquid. This option
+correction factors are re-computed more frequently.
+</P>
+<P>Several additional assumptions are inherent in using tail corrections,
+including the following:
+</P>
+<UL><LI>The simulated system is a 3d bulk homogeneous liquid. This option
 should not be used for systems that are non-liquid, 2d, have a slab
-geometry (only 2d periodic), or inhomogeneous.</li>
-<li>G(r), the radial distribution function (rdf), is unity beyond the
+geometry (only 2d periodic), or inhomogeneous. 
+
+<LI>G(r), the radial distribution function (rdf), is unity beyond the
 cutoff, so a fairly large cutoff should be used (i.e. 2.5 sigma for an
 LJ fluid), and it is probably a good idea to verify this assumption by
 checking the rdf.  The rdf is not exactly unity beyond the cutoff for
 each pair of interaction types, so the tail correction is necessarily
-an approximation.</li>
-</ul>
-<p>The tail corrections are computed at the beginning of each simulation
+an approximation. 
+
+<P>The tail corrections are computed at the beginning of each simulation
 run.  If the number of atoms changes during the run, e.g. due to atoms
-leaving the simulation domain, or use of the <a class="reference internal" href="fix_gcmc.html"><em>fix gcmc</em></a>
+leaving the simulation domain, or use of the <A HREF = "fix_gcmc.html">fix gcmc</A>
 command, then the corrections are not updates to relect the changed
 atom count.  If this is a large effect in your simulation, you should
 break the long run into several short runs, so that the correction
-factors are re-computed multiple times.</p>
-<ul class="simple">
-<li>Thermophysical properties obtained from calculations with this option
+factors are re-computed multiple times.
+</P>
+<LI>Thermophysical properties obtained from calculations with this option
 enabled will not be thermodynamically consistent with the truncated
 force-field that was used.  In other words, atoms do not feel any LJ
 pair interactions beyond the cutoff, but the energy and pressure
 reported by the simulation include an estimated contribution from
-those interactions.</li>
-</ul>
-<p>The <em>compute</em> keyword allows pairwise computations to be turned off,
-even though a <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> is defined.  This is not
+those interactions. 
+</UL>
+<P>The <I>compute</I> keyword allows pairwise computations to be turned off,
+even though a <A HREF = "pair_style.html">pair_style</A> is defined.  This is not
 useful for running a real simulation, but can be useful for debugging
-purposes or for performing a <a class="reference internal" href="rerun.html"><em>rerun</em></a> simulation, when you
+purposes or for performing a <A HREF = "rerun.html">rerun</A> simulation, when you
 only wish to compute partial forces that do not include the pairwise
-contribution.</p>
-<p>Two examples are as follows.  First, this option allows you to perform
-a simulation with <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a> with only a
+contribution.
+</P>
+<P>Two examples are as follows.  First, this option allows you to perform
+a simulation with <A HREF = "pair_hybrid.html">pair_style hybrid</A> with only a
 subset of the hybrid sub-styles enabled.  Second, this option allows
 you to perform a simulation with only long-range interactions but no
 short-range pairwise interactions.  Doing this by simply not defining
 a pair style will not work, because the
-<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command requires a Kspace-compatible
-pair style be defined.</p>
-<hr class="docutils" />
-<div class="section" id="use-of-special-keyword">
-<h3>Use of <em>special</em> keyword<a class="headerlink" href="#use-of-special-keyword" title="Permalink to this headline">¶</a></h3>
-<p>The <em>special</em> keyword requires 4 values similar to those specified
-with the <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command, <em>flavor</em> and
-w1,w2,w3.  The <em>flavor</em> argument can be <em>lj</em> to change the
-Lennard-Jones settings, <em>coul</em> to change the Coulombic settings, or
-<em>lj/coul</em> to change both to the same set of 3 values.  The w1,w2,w3
+<A HREF = "kspace_style.html">kspace_style</A> command requires a Kspace-compatible
+pair style be defined.
+</P>
+<HR>
+
+<H5>Use of <I>special</I> keyword 
+</H5>
+<P>The <I>special</I> keyword requires 4 values similar to those specified
+with the <A HREF = "special_bonds.html">special_bonds</A> command, <I>flavor</I> and
+w1,w2,w3.  The <I>flavor</I> argument can be <I>lj</I> to change the
+Lennard-Jones settings, <I>coul</I> to change the Coulombic settings, or
+<I>lj/coul</I> to change both to the same set of 3 values.  The w1,w2,w3
 values are numeric weights from 0.0 to 1.0 inclusive, for the 1-2,
-1-3, and 1-4 bond topology neighbors.  For example, these commands</p>
-<div class="highlight-python"><div class="highlight"><pre>special_bonds lj/coul 0.0 0.0 0.1
+1-3, and 1-4 bond topology neighbors.  For example, these commands
+</P>
+<PRE>special_bonds lj/coul 0.0 0.0 0.1
 pair_hybrid lj/charmm/coul/long 8.0 10.0 lj/cut/coul/long 10.0
 pair_modify pair lj/charmm/coul/long special lj/coul 0.0 0.0 0.0
 pair_modify pair lj/cut/coul/long special lj 0.0 0.0 0.5
-pair_modify pair lj/cut/coul/long special coul 0.0 0.0 0.8333
-</pre></div>
-</div>
-<p>show how to use both the CHARMM and AMBER force fields in a single
+pair_modify pair lj/cut/coul/long special coul 0.0 0.0 0.8333 
+</PRE>
+<P>show how to use both the CHARMM and AMBER force fields in a single
 simulation.  The first pair modify command sets the special bonds to
 CHARMM values (all 0.0).  The last 2 pair modify commands set the
-standard AMBER values for LJ and Coulombic weights.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The global settings specified by the
-<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command affect the construction of
+standard AMBER values for LJ and Coulombic weights.
+</P>
+<P>IMPORTANT NOTE: The global settings specified by the
+<A HREF = "special_bonds.html">special_bonds</A> command affect the construction of
 neighbor lists.  Weights of 0.0 (for 1-2, 1-3, or 1-4 neighbors)
 exclude those pairs from the neighbor list entirely.  Weights of 1.0
 store the neighbor with no weighting applied.  The format of the
@@ -349,95 +245,36 @@ non-zero or non-one value.  Thus an error is generated if the new
 sub-style value is not 0.0 (or 1.0) when the global setting is 0.0 (or
 1.0).  Note that as in the example above, the global factor can simply
 be set a value other than 0.0 or 1.0, then overridden by any of the
-sub-styles with a value that is 0.0 or 1.0.</p>
-</div>
-</div>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-<p>You cannot use <em>shift</em> yes with <em>tail</em> yes, since those are
-conflicting options.  You cannot use <em>tail</em> yes with 2d simulations.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_style.html"><em>pair_style</em></a>, <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>,
-<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are mix = geometric, shift = no, table = 12,
-tabinner = sqrt(2.0), tail = no, and compute = yes.</p>
-<p>Note that some pair styles perform mixing, but only a certain style of
-mixing.  See the doc pages for individual pair styles for details.</p>
-<hr class="docutils" />
-<p id="wolff"><strong>(Wolff)</strong> Wolff and Rudd, Comp Phys Comm, 120, 200-32 (1999).</p>
-<p id="sun"><strong>(Sun)</strong> Sun, J Phys Chem B, 102, 7338-7364 (1998).</p>
-</div>
-</div>
+sub-styles with a value that is 0.0 or 1.0.
+</P>
+<HR>
 
+<P><B>Restrictions:</B> none
+</P>
+<P>You cannot use <I>shift</I> yes with <I>tail</I> yes, since those are
+conflicting options.  You cannot use <I>tail</I> yes with 2d simulations.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_style.html">pair_style</A>, <A HREF = "pair_coeff.html">pair_coeff</A>,
+<A HREF = "thermo_style.html">thermo_style</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are mix = geometric, shift = no, table = 12,
+tabinner = sqrt(2.0), tail = no, and compute = yes.
+</P>
+<P>Note that some pair styles perform mixing, but only a certain style of
+mixing.  See the doc pages for individual pair styles for details.
+</P>
+<HR>
 
-           </div>
-          </div>
-          <footer>
-  
+<A NAME = "Wolff"></A>
 
-  <hr/>
+<P><B>(Wolff)</B> Wolff and Rudd, Comp Phys Comm, 120, 200-32 (1999).
+</P>
+<A NAME = "Sun"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
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-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
-
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-    <script type="text/javascript" src="_static/js/theme.js"></script>
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\ No newline at end of file
+<P><B>(Sun)</B> Sun, J Phys Chem B, 102, 7338-7364 (1998).
+</P>
+</HTML>
diff --git a/doc/pair_morse.html b/doc/pair_morse.html
index 6691c0b761..58beb18f7f 100644
--- a/doc/pair_morse.html
+++ b/doc/pair_morse.html
@@ -1,284 +1,114 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="pair-style-morse-command">
-<span id="index-0"></span><h1>pair_style morse command<a class="headerlink" href="#pair-style-morse-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-morse-cuda-command">
-<h1>pair_style morse/cuda command<a class="headerlink" href="#pair-style-morse-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-morse-gpu-command">
-<h1>pair_style morse/gpu command<a class="headerlink" href="#pair-style-morse-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-morse-omp-command">
-<h1>pair_style morse/omp command<a class="headerlink" href="#pair-style-morse-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-morse-opt-command">
-<h1>pair_style morse/opt command<a class="headerlink" href="#pair-style-morse-opt-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style morse cutoff
-</pre></div>
-</div>
-<ul class="simple">
-<li>cutoff = global cutoff for Morse interactions (distance units)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style morse 2.5
+
+
+<HR>
+
+<H3>pair_style morse command 
+</H3>
+<H3>pair_style morse/cuda command 
+</H3>
+<H3>pair_style morse/gpu command 
+</H3>
+<H3>pair_style morse/omp command 
+</H3>
+<H3>pair_style morse/opt command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style morse cutoff 
+</PRE>
+<UL><LI>cutoff = global cutoff for Morse interactions (distance units) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style morse 2.5
 pair_coeff * * 100.0 2.0 1.5
-pair_coeff 1 1 100.0 2.0 1.5 3.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>morse</em> computes pairwise interactions with the formula</p>
-<img alt="_images/pair_morse.jpg" class="align-center" src="_images/pair_morse.jpg" />
-<p>Rc is the cutoff.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+pair_coeff 1 1 100.0 2.0 1.5 3.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>morse</I> computes pairwise interactions with the formula
+</P>
+<CENTER><IMG SRC = "Eqs/pair_morse.jpg">
+</CENTER>
+<P>Rc is the cutoff.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands:</p>
-<ul class="simple">
-<li>D0 (energy units)</li>
-<li>alpha (1/distance units)</li>
-<li>r0 (distance units)</li>
-<li>cutoff (distance units)</li>
-</ul>
-<p>The last coefficient is optional.  If not specified, the global morse
-cutoff is used.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands:
+</P>
+<UL><LI>D0 (energy units)
+<LI>alpha (1/distance units)
+<LI>r0 (distance units)
+<LI>cutoff (distance units) 
+</UL>
+<P>The last coefficient is optional.  If not specified, the global morse
+cutoff is used.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>None of these pair styles support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.</p>
-<p>All of these pair styles support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift option for the energy of the pair interaction.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table options is not relevant for
-the Morse pair styles.</p>
-<p>None of these pair styles support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>None of these pair styles support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.
+</P>
+<P>All of these pair styles support the <A HREF = "pair_modify.html">pair_modify</A>
+shift option for the energy of the pair interaction.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> table options is not relevant for
+the Morse pair styles.
+</P>
+<P>None of these pair styles support the <A HREF = "pair_modify.html">pair_modify</A>
 tail option for adding long-range tail corrections to energy and
-pressure.</p>
-<p>All of these pair styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-<p>These pair styles can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+pressure.
+</P>
+<P>All of these pair styles write their information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+</P>
+<P>These pair styles can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  They do not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
 
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+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/pair_nb3b_harmonic.html b/doc/pair_nb3b_harmonic.html
index acce127337..6d258736e1 100644
--- a/doc/pair_nb3b_harmonic.html
+++ b/doc/pair_nb3b_harmonic.html
@@ -1,293 +1,129 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-            
-  <div class="section" id="pair-style-nb3b-harmonic-command">
-<span id="index-0"></span><h1>pair_style nb3b/harmonic command<a class="headerlink" href="#pair-style-nb3b-harmonic-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-nb3b-harmonic-omp-command">
-<h1>pair_style nb3b/harmonic/omp command<a class="headerlink" href="#pair-style-nb3b-harmonic-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style nb3b/harmonic
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style nb3b/harmonic
-pair_coeff * * MgOH.nb3bharmonic Mg O H
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This pair style computes a nonbonded 3-body harmonic potential for the
-energy E of a system of atoms as</p>
-<img alt="_images/pair_nb3b_harmonic.jpg" class="align-center" src="_images/pair_nb3b_harmonic.jpg" />
-<p>where <em>theta_0</em> is the equilibrium value of the angle and <em>K</em> is a
-prefactor. Note that the usual 1/2 factor is included in <em>K</em>. The form
-of the potential is identical to that used in angle_style <em>harmonic</em>,
-but in this case, the atoms do not need to be explicitly bonded.</p>
-<p>Only a single pair_coeff command is used with this style which
+
+
+<HR>
+
+<H3>pair_style nb3b/harmonic command 
+</H3>
+<H3>pair_style nb3b/harmonic/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style nb3b/harmonic 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style nb3b/harmonic
+pair_coeff * * MgOH.nb3bharmonic Mg O H 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This pair style computes a nonbonded 3-body harmonic potential for the
+energy E of a system of atoms as
+</P>
+<CENTER><IMG SRC = "Eqs/pair_nb3b_harmonic.jpg">
+</CENTER>
+<P>where <I>theta_0</I> is the equilibrium value of the angle and <I>K</I> is a
+prefactor. Note that the usual 1/2 factor is included in <I>K</I>. The form
+of the potential is identical to that used in angle_style <I>harmonic</I>,
+but in this case, the atoms do not need to be explicitly bonded.
+</P>
+<P>Only a single pair_coeff command is used with this style which
 specifies a potential file with parameters for specified elements.
 These are mapped to LAMMPS atom types by specifying N additional
 arguments after the filename in the pair_coeff command, where N is the
-number of LAMMPS atom types:</p>
-<ul class="simple">
-<li>filename</li>
-<li>N element names = mapping of elements to atom types</li>
-</ul>
-<p>See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways
-to specify the path for the potential file.</p>
-<p>As an example, imagine a file SiC.nb3b.harmonic has potential values
+number of LAMMPS atom types:
+</P>
+<UL><LI>filename
+<LI>N element names = mapping of elements to atom types 
+</UL>
+<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
+to specify the path for the potential file.
+</P>
+<P>As an example, imagine a file SiC.nb3b.harmonic has potential values
 for Si and C.  If your LAMMPS simulation has 4 atoms types and you
 want the 1st 3 to be Si, and the 4th to be C, you would use the
-following pair_coeff command:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * SiC.nb3b.harmonic Si Si Si C
-</pre></div>
-</div>
-<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+following pair_coeff command:
+</P>
+<PRE>pair_coeff * * SiC.nb3b.harmonic Si Si Si C 
+</PRE>
+<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The first three Si arguments map LAMMPS atom types 1,2,3 to the Si
 element in the potential file.  The final C argument maps LAMMPS atom
 type 4 to the C element in the potential file.  If a mapping value is
 specified as NULL, the mapping is not performed.  This can be used
-when the potential is used as part of the <em>hybrid</em> pair style.  The
+when the potential is used as part of the <I>hybrid</I> pair style.  The
 NULL values are placeholders for atom types that will be used with
 other potentials. An example of a pair_coeff command for use with the
-<em>hybrid</em> pair style is:</p>
-<p>pair_coeff * * nb3b/harmonic MgOH.nb3b.harmonic Mg O H</p>
-<p>Three-body nonbonded harmonic files in the <em>potentials</em> directory of
-the LAMMPS distribution have a &#8221;.nb3b.harmonic&#8221; suffix.  Lines that
+<I>hybrid</I> pair style is:
+</P>
+<P>pair_coeff * * nb3b/harmonic MgOH.nb3b.harmonic Mg O H
+</P>
+<P>Three-body nonbonded harmonic files in the <I>potentials</I> directory of
+the LAMMPS distribution have a ".nb3b.harmonic" suffix.  Lines that
 are not blank or comments (starting with #) define parameters for a
-triplet of elements.</p>
-<p>Each entry has six arguments. The first three are atom types as
+triplet of elements.
+</P>
+<P>Each entry has six arguments. The first three are atom types as
 referenced in the LAMMPS input file. The first argument specifies the
-central atom. The fourth argument indicates the <em>K</em> parameter. The
-fifth argument indicates <em>theta_0</em>. The sixth argument indicates a
-separation cutoff in Angstroms.</p>
-<p>For a given entry, if the second and third arguments are identical,
+central atom. The fourth argument indicates the <I>K</I> parameter. The
+fifth argument indicates <I>theta_0</I>. The sixth argument indicates a
+separation cutoff in Angstroms.
+</P>
+<P>For a given entry, if the second and third arguments are identical,
 then the entry is for a cutoff for the distance between types 1 and 2
-(values for <em>K</em> and <em>theta_0</em> are irrelevant in this case).</p>
-<p>For a given entry, if the first three arguments are all different,
-then the entry is for the <em>K</em> and <em>theta_0</em> parameters (the cutoff in
-this case is irrelevant).</p>
-<p>It is <em>not</em> required that the potential file contain entries for all
+(values for <I>K</I> and <I>theta_0</I> are irrelevant in this case).
+</P>
+<P>For a given entry, if the first three arguments are all different,
+then the entry is for the <I>K</I> and <I>theta_0</I> parameters (the cutoff in
+this case is irrelevant).
+</P>
+<P>It is <I>not</I> required that the potential file contain entries for all
 of the elements listed in the pair_coeff command.  It can also contain
 entries for additional elements not being used in a particular
-simulation; LAMMPS ignores those entries.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+simulation; LAMMPS ignores those entries.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This pair style can only be used if LAMMPS was built with the MANYBODY
-package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
 
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+<P><B>Restrictions:</B> 
+</P>
+<P>This pair style can only be used if LAMMPS was built with the MANYBODY
+package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/pair_nm.html b/doc/pair_nm.html
index a1c4668a7d..809bdb3bd6 100644
--- a/doc/pair_nm.html
+++ b/doc/pair_nm.html
@@ -1,342 +1,183 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="pair-style-nm-cut-command">
-<span id="index-0"></span><h1>pair_style nm/cut command<a class="headerlink" href="#pair-style-nm-cut-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-nm-cut-coul-cut-command">
-<h1>pair_style nm/cut/coul/cut command<a class="headerlink" href="#pair-style-nm-cut-coul-cut-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-nm-cut-coul-long-command">
-<h1>pair_style nm/cut/coul/long command<a class="headerlink" href="#pair-style-nm-cut-coul-long-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-nm-cut-omp-command">
-<h1>pair_style nm/cut/omp command<a class="headerlink" href="#pair-style-nm-cut-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-nm-cut-coul-cut-omp-command">
-<h1>pair_style nm/cut/coul/cut/omp command<a class="headerlink" href="#pair-style-nm-cut-coul-cut-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-nm-cut-coul-long-omp-command">
-<h1>pair_style nm/cut/coul/long/omp command<a class="headerlink" href="#pair-style-nm-cut-coul-long-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style style args
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>nm/cut</em> or <em>nm/cut/coul/cut</em> or <em>nm/cut/coul/long</em></li>
-<li>args = list of arguments for a particular style</li>
-</ul>
-<pre class="literal-block">
-<em>nm/cut</em> args = cutoff
+
+
+<HR>
+
+<H3>pair_style nm/cut command 
+</H3>
+<H3>pair_style nm/cut/coul/cut command 
+</H3>
+<H3>pair_style nm/cut/coul/long command 
+</H3>
+<H3>pair_style nm/cut/omp command 
+</H3>
+<H3>pair_style nm/cut/coul/cut/omp command 
+</H3>
+<H3>pair_style nm/cut/coul/long/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style style args 
+</PRE>
+<UL><LI>style = <I>nm/cut</I> or <I>nm/cut/coul/cut</I> or <I>nm/cut/coul/long</I> 
+
+<LI>args = list of arguments for a particular style 
+
+<PRE>  <I>nm/cut</I> args = cutoff
     cutoff = global cutoff for Pair interactions (distance units)
-  <em>nm/cut/coul/cut</em> args = cutoff (cutoff2)
+  <I>nm/cut/coul/cut</I> args = cutoff (cutoff2)
     cutoff = global cutoff for Pair (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>nm/cut/coul/long</em> args = cutoff (cutoff2)
+  <I>nm/cut/coul/long</I> args = cutoff (cutoff2)
     cutoff = global cutoff for Pair (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style nm/cut 12.0
+    cutoff2 = global cutoff for Coulombic (optional) (distance units) 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style nm/cut 12.0
 pair_coeff * * 0.01 5.4 8.0 7.0
-pair_coeff 1 1 0.01 4.4 7.0 6.0
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style nm/cut/coul/cut 12.0 15.0
+pair_coeff 1 1 0.01 4.4 7.0 6.0 
+</PRE>
+<PRE>pair_style nm/cut/coul/cut 12.0 15.0
 pair_coeff * * 0.01 5.4 8.0 7.0
-pair_coeff 1 1 0.01 4.4 7.0 6.0
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style nm/cut/coul/long 12.0 15.0
+pair_coeff 1 1 0.01 4.4 7.0 6.0 
+</PRE>
+<PRE>pair_style nm/cut/coul/long 12.0 15.0
 pair_coeff * * 0.01 5.4 8.0 7.0
-pair_coeff 1 1 0.01 4.4 7.0 6.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>nm</em> computes site-site interactions based on the N-M potential
-by <a class="reference internal" href="#clarke"><span>Clarke</span></a>, mainly used for ionic liquids.  A site can
+pair_coeff 1 1 0.01 4.4 7.0 6.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>nm</I> computes site-site interactions based on the N-M potential
+by <A HREF = "#Clarke">Clarke</A>, mainly used for ionic liquids.  A site can
 represent a single atom or a united-atom site.  The energy of an
-interaction has the following form:</p>
-<img alt="_images/pair_nm.jpg" class="align-center" src="_images/pair_nm.jpg" />
-<p>Rc is the cutoff.</p>
-<p>Style <em>nm/cut/coul/cut</em> adds a Coulombic pairwise interaction given by</p>
-<img alt="_images/pair_coulomb.jpg" class="align-center" src="_images/pair_coulomb.jpg" />
-<p>where C is an energy-conversion constant, Qi and Qj are the charges on
-the 2 atoms, and epsilon is the dielectric constant which can be set
-by the <a class="reference internal" href="dielectric.html"><em>dielectric</em></a> command.  If one cutoff is
-specified in the pair_style command, it is used for both the NM and
+interaction has the following form:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_nm.jpg">
+</CENTER>
+<P>Rc is the cutoff.
+</P>
+<P>Style <I>nm/cut/coul/cut</I> adds a Coulombic pairwise interaction given by
+</P>
+<CENTER><IMG SRC = "Eqs/pair_coulomb.jpg">
+</CENTER>
+<P>where C is an energy-conversion constant, Qi and Qj are the charges on
+the 2 atoms, and epsilon is the dielectric constant which can be set 
+by the <A HREF = "dielectric.html">dielectric</A> command.  If one cutoff is
+specified in the pair_style command, it is used for both the NM and 
 Coulombic terms.  If two cutoffs are specified, they are used as
-cutoffs for the NM and Coulombic terms respectively.</p>
-<p>Styles <em>nm/cut/coul/long</em> compute the same
-Coulombic interactions as style <em>nm/cut/coul/cut</em> except that an
+cutoffs for the NM and Coulombic terms respectively.
+</P>
+<P>Styles <I>nm/cut/coul/long</I> compute the same
+Coulombic interactions as style <I>nm/cut/coul/cut</I> except that an
 additional damping factor is applied to the Coulombic term so it can
-be used in conjunction with the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a>
-command and its <em>ewald</em> or <em>pppm</em> option.  The Coulombic cutoff
+be used in conjunction with the <A HREF = "kspace_style.html">kspace_style</A>
+command and its <I>ewald</I> or <I>pppm</I> option.  The Coulombic cutoff
 specified for this style means that pairwise interactions within this
 distance are computed directly; interactions outside that distance are
-computed in reciprocal space.</p>
-<p>For all of the <em>nm</em> pair styles, the following coefficients must
+computed in reciprocal space.
+</P>
+<P>For all of the <I>nm</I> pair styles, the following coefficients must
 be defined for each pair of atoms types
-via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the
+via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the
 examples above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands.</p>
-<ul class="simple">
-<li>E0 (energy units)</li>
-<li>r0 (distance units)</li>
-<li>n (unitless)</li>
-<li>m (unitless)</li>
-<li>cutoff1 (distance units)</li>
-<li>cutoff2 (distance units)</li>
-</ul>
-<p>The latter 2 coefficients are optional.  If not specified, the global
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands.
+</P>
+<UL><LI>E0 (energy units)
+<LI>r0 (distance units)
+<LI>n (unitless)
+<LI>m (unitless)
+<LI>cutoff1 (distance units)
+<LI>cutoff2 (distance units) 
+</UL>
+<P>The latter 2 coefficients are optional.  If not specified, the global
 NM and Coulombic cutoffs specified in the pair_style command are used.
 If only one cutoff is specified, it is used as the cutoff for both NM
 and Coulombic interactions for this type pair.  If both coefficients
 are specified, they are used as the NM and Coulombic cutoffs for this
-type pair.  You cannot specify 2 cutoffs for style <em>nm</em>, since it
-has no Coulombic terms.</p>
-<p>For <em>nm/cut/coul/long</em> only the NM cutoff can be specified since a
+type pair.  You cannot specify 2 cutoffs for style <I>nm</I>, since it
+has no Coulombic terms.
+</P>
+<P>For <I>nm/cut/coul/long</I> only the NM cutoff can be specified since a
 Coulombic cutoff cannot be specified for an individual I,J type pair.
 All type pairs use the same global Coulombic cutoff specified in the
-pair_style command.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>These pair styles do not support mixing. Thus, coefficients for all
-I,J pairs must be specified explicitly.</p>
-<p>All of the <em>nm</em> pair styles supports the
-<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option for the energy of the pair
-interaction.</p>
-<p>The <em>nm/cut/coul/long</em> pair styles support the
-<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option since they can tabulate
-the short-range portion of the long-range Coulombic interaction.</p>
-<p>All of the <em>nm</em> pair styles support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+pair_style command.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>These pair styles do not support mixing. Thus, coefficients for all
+I,J pairs must be specified explicitly.
+</P>
+<P>All of the <I>nm</I> pair styles supports the
+<A HREF = "pair_modify.html">pair_modify</A> shift option for the energy of the pair
+interaction.
+</P>
+<P>The <I>nm/cut/coul/long</I> pair styles support the
+<A HREF = "pair_modify.html">pair_modify</A> table option since they can tabulate
+the short-range portion of the long-range Coulombic interaction.
+</P>
+<P>All of the <I>nm</I> pair styles support the <A HREF = "pair_modify.html">pair_modify</A>
 tail option for adding a long-range tail correction to the energy and
-pressure for the NM portion of the pair interaction.</p>
-<p>All of the <em>nm</em> pair styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-<p>All of the <em>nm</em> pair styles can only be used via the <em>pair</em> keyword of
-the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+pressure for the NM portion of the pair interaction.
+</P>
+<P>All of the <I>nm</I> pair styles write their information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+</P>
+<P>All of the <I>nm</I> pair styles can only be used via the <I>pair</I> keyword of
+the <A HREF = "run_style.html">run_style respa</A> command.  They do not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>These pair styles are part of the MISC package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="clarke"><strong>(Clarke)</strong> Clarke and Smith, J Chem Phys, 84, 2290 (1986).</p>
-</div>
-</div>
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>These pair styles are part of the MISC package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Clarke"></A>
 
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-          </div>
-          <footer>
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-    <p>
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+<P><B>(Clarke)</B> Clarke and Smith, J Chem Phys, 84, 2290 (1986).
+</P>
+</HTML>
diff --git a/doc/pair_none.html b/doc/pair_none.html
index 15541cc35e..d6d1fedead 100644
--- a/doc/pair_none.html
+++ b/doc/pair_none.html
@@ -1,227 +1,45 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="pair-style-none-command">
-<span id="index-0"></span><h1>pair_style none command<a class="headerlink" href="#pair-style-none-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style none
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style none
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Using a pair style of none means pair forces are not computed.</p>
-<p>With this choice, the force cutoff is 0.0, which means that only atoms
-within the neighbor skin distance (see the <a class="reference internal" href="neighbor.html"><em>neighbor</em></a>
+
+
+<HR>
+
+<H3>pair_style none command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style none 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style none 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Using a pair style of none means pair forces are not computed.
+</P>
+<P>With this choice, the force cutoff is 0.0, which means that only atoms
+within the neighbor skin distance (see the <A HREF = "neighbor.html">neighbor</A>
 command) are communicated between processors.  You must insure the
 skin distance is large enough to acquire atoms needed for computing
-bonds, angles, etc.</p>
-<p>A pair style of <em>none</em> will also prevent pairwise neighbor lists from
-being built.  However if the <a class="reference internal" href="neighbor.html"><em>neighbor</em></a> style is <em>bin</em>,
+bonds, angles, etc.
+</P>
+<P>A pair style of <I>none</I> will also prevent pairwise neighbor lists from
+being built.  However if the <A HREF = "neighbor.html">neighbor</A> style is <I>bin</I>,
 data structures for binning are still allocated.  If the neighbor skin
 distance is small, then these data structures can consume a large
 amount of memory.  So you should either set the neighbor style to
-<em>nsq</em> or set the skin distance to a larger value.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-<p><strong>Related commands:</strong> none</p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
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+<I>nsq</I> or set the skin distance to a larger value.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/pair_peri.html b/doc/pair_peri.html
index c209904153..a505847a6f 100644
--- a/doc/pair_peri.html
+++ b/doc/pair_peri.html
@@ -1,372 +1,231 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-            
-  <div class="section" id="pair-style-peri-pmb-command">
-<span id="index-0"></span><h1>pair_style peri/pmb command<a class="headerlink" href="#pair-style-peri-pmb-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-peri-pmb-omp-command">
-<h1>pair_style peri/pmb/omp command<a class="headerlink" href="#pair-style-peri-pmb-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-peri-lps-command">
-<h1>pair_style peri/lps command<a class="headerlink" href="#pair-style-peri-lps-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-peri-lps-omp-command">
-<h1>pair_style peri/lps/omp command<a class="headerlink" href="#pair-style-peri-lps-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-peri-ves-command">
-<h1>pair_style peri/ves command<a class="headerlink" href="#pair-style-peri-ves-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-peri-eps-command">
-<h1>pair_style peri/eps command<a class="headerlink" href="#pair-style-peri-eps-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style style
-</pre></div>
-</div>
-<p>style = <em>peri/pmb</em> or <em>peri/lps</em> or <em>peri/ves</em> or <em>peri/eps</em>:ul</p>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style peri/pmb
-pair_coeff * * 1.6863e22 0.0015001 0.0005 0.25
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style peri/lps
-pair_coeff * * 14.9e9 14.9e9 0.0015001 0.0005 0.25
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style peri/ves
-pair_coeff * * 14.9e9 14.9e9 0.0015001 0.0005 0.25 0.5 0.001
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style peri/eps
-pair_coeff * * 14.9e9 14.9e9 0.0015001 0.0005 0.25 118.43
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The peridynamic pair styles implement material models that can be used
-at the mescscopic and macroscopic scales.  See <a class="reference external" href="PDF/PDLammps_overview.pdf">this document</a> for an overview of LAMMPS commands
-for Peridynamics modeling.</p>
-<p>Style <em>peri/pmb</em> implements the Peridynamic bond-based prototype
-microelastic brittle (PMB) model.</p>
-<p>Style <em>peri/lps</em> implements the Peridynamic state-based linear
-peridynamic solid (LPS) model.</p>
-<p>Style <em>peri/ves</em> implements the Peridynamic state-based linear
-peridynamic viscoelastic solid (VES) model.</p>
-<p>Style <em>peri/eps</em> implements the Peridynamic state-based elastic-plastic
-solid (EPS) model.</p>
-<p>The canonical papers on Peridynamics are <a class="reference internal" href="#silling2000"><span>(Silling 2000)</span></a>
-and <a class="reference internal" href="#silling2007"><span>(Silling 2007)</span></a>.  The implementation of Peridynamics
-in LAMMPS is described in <a class="reference internal" href="#parks"><span>(Parks)</span></a>.  Also see the <a class="reference external" href="http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf">PDLAMMPS user guide</a> for
-more details about its implementation.</p>
-<p>The peridynamic VES and EPS models in PDLAMMPS were implemented by
+
+
+<HR>
+
+<H3>pair_style peri/pmb command 
+</H3>
+<H3>pair_style peri/pmb/omp command 
+</H3>
+<H3>pair_style peri/lps command 
+</H3>
+<H3>pair_style peri/lps/omp command 
+</H3>
+<H3>pair_style peri/ves command 
+</H3>
+<H3>pair_style peri/eps command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style style 
+</PRE>
+<P>style = <I>peri/pmb</I> or <I>peri/lps</I> or <I>peri/ves</I> or <I>peri/eps</I>:ul
+</P>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style peri/pmb
+pair_coeff * * 1.6863e22 0.0015001 0.0005 0.25 
+</PRE>
+<PRE>pair_style peri/lps
+pair_coeff * * 14.9e9 14.9e9 0.0015001 0.0005 0.25 
+</PRE>
+<PRE>pair_style peri/ves
+pair_coeff * * 14.9e9 14.9e9 0.0015001 0.0005 0.25 0.5 0.001 
+</PRE>
+<PRE>pair_style peri/eps
+pair_coeff * * 14.9e9 14.9e9 0.0015001 0.0005 0.25 118.43 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The peridynamic pair styles implement material models that can be used
+at the mescscopic and macroscopic scales.  See <A HREF = "PDF/PDLammps_overview.pdf">this
+document</A> for an overview of LAMMPS commands
+for Peridynamics modeling.
+</P>
+<P>Style <I>peri/pmb</I> implements the Peridynamic bond-based prototype
+microelastic brittle (PMB) model.
+</P>
+<P>Style <I>peri/lps</I> implements the Peridynamic state-based linear
+peridynamic solid (LPS) model.
+</P>
+<P>Style <I>peri/ves</I> implements the Peridynamic state-based linear
+peridynamic viscoelastic solid (VES) model.
+</P>
+<P>Style <I>peri/eps</I> implements the Peridynamic state-based elastic-plastic 
+solid (EPS) model.
+</P>
+<P>The canonical papers on Peridynamics are <A HREF = "#Silling2000">(Silling 2000)</A>
+and <A HREF = "#Silling2007">(Silling 2007)</A>.  The implementation of Peridynamics
+in LAMMPS is described in <A HREF = "#Parks">(Parks)</A>.  Also see the <A HREF = "http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf">PDLAMMPS
+user guide</A> for
+more details about its implementation.
+</P>
+<P>The peridynamic VES and EPS models in PDLAMMPS were implemented by
 R. Rahman and J. T. Foster at University of Texas at San Antonio.  The
-original VES formulation is described in &#8220;(Mitchell2011)&#8221; and the
-original EPS formulation is in &#8220;(Mitchell2011a)&#8221;.  Additional PDF docs
+original VES formulation is described in "(Mitchell2011)" and the
+original EPS formulation is in "(Mitchell2011a)".  Additional PDF docs
 that describe the VES and EPS implementations are include in the
-LAMMPS distro in <a class="reference external" href="PDF/PDLammps_VES.pdf">doc/PDF/PDLammps_VES.pdf</a> and
-<a class="reference external" href="PDF/PDLammps_EPS.pdf">doc/PDF/PDLammps_EPS.pdf</a>.  For questions
+LAMMPS distro in <A HREF = "PDF/PDLammps_VES.pdf">doc/PDF/PDLammps_VES.pdf</A> and
+<A HREF = "PDF/PDLammps_EPS.pdf">doc/PDF/PDLammps_EPS.pdf</A>.  For questions
 regarding the VES and EPS models in LAMMPS you can contact R. Rahman
-(rezwanur.rahman at utsa.edu).</p>
-<p>The following coefficients must be defined for each pair of atom types
-via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples above,
+(rezwanur.rahman at utsa.edu).
+</P>
+<P>The following coefficients must be defined for each pair of atom types
+via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples above,
 or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands, or by mixing as described below.</p>
-<p>For the <em>peri/pmb</em> style:</p>
-<ul class="simple">
-<li>c (energy/distance/volume^2 units)</li>
-<li>horizon (distance units)</li>
-<li>s00 (unitless)</li>
-<li>alpha (unitless)</li>
-</ul>
-<p>C is the effectively a spring constant for Peridynamic bonds, the
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands, or by mixing as described below.
+</P>
+<P>For the <I>peri/pmb</I> style:
+</P>
+<UL><LI>c (energy/distance/volume^2 units)
+<LI>horizon (distance units)
+<LI>s00 (unitless)
+<LI>alpha (unitless) 
+</UL>
+<P>C is the effectively a spring constant for Peridynamic bonds, the
 horizon is a cutoff distance for truncating interactions, and s00 and
 alpha are used as a bond breaking criteria.  The units of c are such
 that c/distance = stiffness/volume^2, where stiffness is
 energy/distance^2 and volume is distance^3.  See the users guide for
-more details.</p>
-<p>For the <em>peri/lps</em> style:</p>
-<ul class="simple">
-<li>K (force/area units)</li>
-<li>G (force/area units)</li>
-<li>horizon (distance units)</li>
-<li>s00 (unitless)</li>
-<li>alpha (unitless)</li>
-</ul>
-<p>K is the bulk modulus and G is the shear modulus.  The horizon is a
+more details.
+</P>
+<P>For the <I>peri/lps</I> style:
+</P>
+<UL><LI>K (force/area units)
+<LI>G (force/area units)
+<LI>horizon (distance units)
+<LI>s00 (unitless)
+<LI>alpha (unitless) 
+</UL>
+<P>K is the bulk modulus and G is the shear modulus.  The horizon is a
 cutoff distance for truncating interactions, and s00 and alpha are
 used as a bond breaking criteria. See the users guide for more
-details.</p>
-<p>For the <em>peri/ves</em> style:</p>
-<ul class="simple">
-<li>K (force/area units)</li>
-<li>G (force/area units)</li>
-<li>horizon (distance units)</li>
-<li>s00 (unitless)</li>
-<li>alpha (unitless)</li>
-<li>m_lambdai (unitless)</li>
-<li>m_taubi (unitless)</li>
-</ul>
-<p>K is the bulk modulus and G is the shear modulus. The horizon is a
+details.
+</P>
+<P>For the <I>peri/ves</I> style:
+</P>
+<UL><LI>K (force/area units)
+<LI>G (force/area units)
+<LI>horizon (distance units)
+<LI>s00 (unitless)
+<LI>alpha (unitless) 
+<LI>m_lambdai (unitless)
+<LI>m_taubi (unitless) 
+</UL>
+<P>K is the bulk modulus and G is the shear modulus. The horizon is a
 cutoff distance for truncating interactions, and s00 and alpha are
 used as a bond breaking criteria. m_lambdai and m_taubi are the
 viscoelastic relaxation parameter and time constant,
 respectively. m_lambdai varies within zero to one. For very small
 values of m_lambdai the viscoelsatic model responds very similar to a
 linear elastic model. For details please see the description in
-&#8220;(Mtchell2011)&#8221;.</p>
-<p>For the <em>peri/eps</em> style:</p>
-<p>K (force/area units)
+"(Mtchell2011)".
+</P>
+<P>For the <I>peri/eps</I> style:
+</P>
+<P>K (force/area units)
 G (force/area units)
 horizon (distance units)
 s00 (unitless)
-alpha (unitless)
-m_yield_stress (force/area units)</p>
-<p>K is the bulk modulus and G is the shear modulus. The horizon is a
+alpha (unitless) 
+m_yield_stress (force/area units)
+</P>
+<P>K is the bulk modulus and G is the shear modulus. The horizon is a
 cutoff distance and s00 and alpha are used as a bond breaking
 criteria.  m_yield_stress is the yield stress of the material. For
-details please see the description in &#8220;(Mtchell2011a)&#8221;.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+details please see the description in "(Mtchell2011a)".
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>These pair styles do not support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.</p>
-<p>These pair styles do not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift option.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table and tail options are not
-relevant for these pair styles.</p>
-<p>These pair styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-<p>These pair styles can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>All of these styles are part of the PERI package. They are only
-enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="parks"><strong>(Parks)</strong> Parks, Lehoucq, Plimpton, Silling, Comp Phys Comm, 179(11),
-777-783 (2008).</p>
-<p id="silling2000"><strong>(Silling 2000)</strong> Silling, J Mech Phys Solids, 48, 175-209 (2000).</p>
-<p id="silling2007"><strong>(Silling 2007)</strong> Silling, Epton, Weckner, Xu, Askari, J Elasticity,
-88, 151-184 (2007).</p>
-<p id="mitchell2011"><strong>(Mitchell2011)</strong> Mitchell. A non-local, ordinary-state-based
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>These pair styles do not support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.
+</P>
+<P>These pair styles do not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift option.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> table and tail options are not
+relevant for these pair styles.
+</P>
+<P>These pair styles write their information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+</P>
+<P>These pair styles can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  They do not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>All of these styles are part of the PERI package. They are only
+enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
+
+<A NAME = "Parks"></A>
+
+<P><B>(Parks)</B> Parks, Lehoucq, Plimpton, Silling, Comp Phys Comm, 179(11),
+777-783 (2008).
+</P>
+<A NAME = "Silling2000"></A>
+
+<P><B>(Silling 2000)</B> Silling, J Mech Phys Solids, 48, 175-209 (2000).
+</P>
+<A NAME = "Silling2007"></A>
+
+<P><B>(Silling 2007)</B> Silling, Epton, Weckner, Xu, Askari, J Elasticity,
+88, 151-184 (2007).
+</P>
+<A NAME = "Mitchell2011"></A>
+
+<P><B>(Mitchell2011)</B> Mitchell. A non-local, ordinary-state-based
 viscoelasticity model for peridynamics. Sandia National Lab Report,
-8064:1-28 (2011).</p>
-<p id="mitchell2011a"><strong>(Mitchell2011a)</strong> Mitchell. A Nonlocal, Ordinary, State-Based
+8064:1-28 (2011).
+</P>
+<A NAME = "Mitchell2011a"></A>
+
+<P><B>(Mitchell2011a)</B> Mitchell. A Nonlocal, Ordinary, State-Based
 Plasticity Model for Peridynamics. Sandia National Lab Report,
-3166:1-34 (2011).</p>
-</div>
-</div>
-
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diff --git a/doc/pair_polymorphic.html b/doc/pair_polymorphic.html
index f3b220adae..44bee3163e 100644
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@@ -1,157 +1,43 @@
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-            
-  <div class="section" id="pair-style-polymorphic-command">
-<span id="index-0"></span><h1>pair_style polymorphic command<a class="headerlink" href="#pair-style-polymorphic-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style polymorphic
-</pre></div>
-</div>
-<p>style = <em>polymorphic</em></p>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style polymorphic
+
+
+<HR>
+
+<H3>pair_style polymorphic command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style polymorphic 
+</PRE>
+<P>style = <I>polymorphic</I>
+</P>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style polymorphic
 pair_coeff * * TlBr_msw.polymorphic Tl Br
 pair_coeff * * AlCu_eam.polymorphic Al Cu
 pair_coeff * * GaN_tersoff.polymorphic Ga N
-pair_coeff * * GaN_sw.polymorphic GaN
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>polymorphic</em> pair style computes a 3-body free-form potential
-(<a class="reference internal" href="#zhou"><span>Zhou</span></a>) for the energy E of a system of atoms as</p>
-<img alt="_images/polymorphic1.jpg" class="align-center" src="_images/polymorphic1.jpg" />
-<img alt="_images/polymorphic2.jpg" class="align-center" src="_images/polymorphic2.jpg" />
-<img alt="_images/polymorphic2.jpg" class="align-center" src="_images/polymorphic2.jpg" />
-<p>where I, J, K represent species of atoms i, j, and k, i_1, ..., i_N
-represents a list of i&#8217;s neighbors, delta_ij is a Direc constant
+pair_coeff * * GaN_sw.polymorphic GaN 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>polymorphic</I> pair style computes a 3-body free-form potential
+(<A HREF = "#Zhou">Zhou</A>) for the energy E of a system of atoms as
+</P>
+<CENTER><IMG SRC = "Eqs/polymorphic1.jpg">
+</CENTER>
+<CENTER><IMG SRC = "Eqs/polymorphic2.jpg">
+</CENTER>
+<CENTER><IMG SRC = "Eqs/polymorphic3.jpg">
+</CENTER>
+<P>where I, J, K represent species of atoms i, j, and k, i_1, ..., i_N
+represents a list of i's neighbors, delta_ij is a Direc constant
 (i.e., delta_ij = 1 when i = j, and delta_ij = 0 otherwise), eta_ij is
 similar constant that can be set either to eta_ij = delta_ij or eta_ij
 = 1 - delta_ij depending on the potential type, U_IJ(r_ij),
@@ -166,22 +52,34 @@ F_IJ(X_ij) are given. Note that these six functions are all one
 dimensional, and hence can be provided in an analytic or tabular
 form. This allows users to design different potentials solely based on
 a manipulation of these functions. For instance, the potential reduces
-to Stillinger-Weber potential (<a class="reference internal" href="#sw"><span>SW</span></a>) if we set</p>
-<img alt="_images/polymorphic4.jpg" class="align-center" src="_images/polymorphic4.jpg" />
-<p>The potential reduces to Tersoff types of potential
-(<a class="reference internal" href="#tersoff"><span>Tersoff</span></a> or <a class="reference internal" href="pair_tersoff_zbl.html#albe"><span>Albe</span></a>) if we set</p>
-<img alt="_images/polymorphic5.jpg" class="align-center" src="_images/polymorphic5.jpg" />
-<img alt="_images/polymorphic6.jpg" class="align-center" src="_images/polymorphic6.jpg" />
-<p>The potential reduces to Rockett-Tersoff (<a class="reference internal" href="#wang"><span>Wang</span></a>) type if we set</p>
-<img alt="_images/polymorphic7.jpg" class="align-center" src="_images/polymorphic7.jpg" />
-<img alt="_images/polymorphic6.jpg" class="align-center" src="_images/polymorphic6.jpg" />
-<img alt="_images/polymorphic8.jpg" class="align-center" src="_images/polymorphic8.jpg" />
-<p>The potential becomes embedded atom method (<a class="reference internal" href="#daw"><span>Daw</span></a>) if we set</p>
-<img alt="_images/polymorphic9.jpg" class="align-center" src="_images/polymorphic9.jpg" />
-<p>In the embedded atom method case, phi_IJ(r_ij) is the pair energy,
+to Stillinger-Weber potential (<A HREF = "#SW">SW</A>) if we set
+</P>
+<CENTER><IMG SRC = "Eqs/polymorphic4.jpg">
+</CENTER>
+<P>The potential reduces to Tersoff types of potential
+(<A HREF = "#Tersoff">Tersoff</A> or <A HREF = "#Albe">Albe</A>) if we set
+</P>
+<CENTER><IMG SRC = "Eqs/polymorphic5.jpg">
+</CENTER>
+<CENTER><IMG SRC = "Eqs/polymorphic6.jpg">
+</CENTER>
+<P>The potential reduces to Rockett-Tersoff (<A HREF = "#Wang">Wang</A>) type if we set
+</P>
+<CENTER><IMG SRC = "Eqs/polymorphic7.jpg">
+</CENTER>
+<CENTER><IMG SRC = "Eqs/polymorphic6.jpg">
+</CENTER>
+<CENTER><IMG SRC = "Eqs/polymorphic8.jpg">
+</CENTER>
+<P>The potential becomes embedded atom method (<A HREF = "#Daw">Daw</A>) if we set
+</P>
+<CENTER><IMG SRC = "Eqs/polymorphic9.jpg">
+</CENTER>
+<P>In the embedded atom method case, phi_IJ(r_ij) is the pair energy,
 F_I(X) is the embedding energy, X is the local electron density, and
-f_K(r) is the atomic electron density function.</p>
-<p>If the tabulated functions are created using the parameters of sw,
+f_K(r) is the atomic electron density function.
+</P>
+<P>If the tabulated functions are created using the parameters of sw,
 tersoff, and eam potentials, the polymorphic pair style will produce
 the same global properties (energies and stresses) and the same forces
 as the sw, tersoff, and eam pair styles. The polymorphic pair style
@@ -192,70 +90,74 @@ pair style will produce different atom properties (energies and
 stresses) as the sw pair style. This does not mean that polymorphic
 pair style is different from the sw pair style in this case. It just
 means that the definitions of the atom energies and atom stresses are
-different.</p>
-<p>Only a single pair_coeff command is used with the polymorphic style
+different.
+</P>
+<P>Only a single pair_coeff command is used with the polymorphic style
 which specifies an potential file for all needed elements. These are
 mapped to LAMMPS atom types by specifying N additional arguments after
 the filename in the pair_coeff command, where N is the number of
-LAMMPS atom types:</p>
-<ul class="simple">
-<li>filename</li>
-<li>N element names = mapping of Tersoff elements to atom types</li>
-</ul>
-<p>See the pair_coeff doc page for alternate ways to specify the path for
+LAMMPS atom types:
+</P>
+<UL><LI>filename
+<LI>N element names = mapping of Tersoff elements to atom types 
+</UL>
+<P>See the pair_coeff doc page for alternate ways to specify the path for
 the potential file.  Several files for polymorphic potentials are
 included in the potentials dir of the LAMMPS distro.  They have a
-&#8220;poly&#8221; suffix.</p>
-<p>As an example, imagine the SiC_tersoff.polymorphic file has tabulated
+"poly" suffix.
+</P>
+<P>As an example, imagine the SiC_tersoff.polymorphic file has tabulated
 functions for Si-C tersoff potential. If your LAMMPS simulation has 4
 atoms types and you want the 1st 3 to be Si, and the 4th to be C, you
-would use the following pair_coeff command:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * SiC_tersoff.polymorphic Si Si Si C
-</pre></div>
-</div>
-<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom
+would use the following pair_coeff command:
+</P>
+<PRE>pair_coeff * * SiC_tersoff.polymorphic Si Si Si C 
+</PRE>
+<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom
 types. The first three Si arguments map LAMMPS atom types 1,2,3 to the
 Si element in the polymorphic file. The final C argument maps LAMMPS
 atom type 4 to the C element in the polymorphic file. If a mapping
 value is specified as NULL, the mapping is not performed. This can be
 used when an polymorphic potential is used as part of the hybrid pair
 style. The NULL values are placeholders for atom types that will be
-used with other potentials.</p>
-<p>Potential files in the potentials directory of the LAMMPS distribution
-have a &#8221;.poly&#8221; suffix. At the beginning of the files, an unlimited
-number of lines starting with &#8216;#&#8217; are used to describe the potential
-and are ignored by LAMMPS. The next line lists two numbers:</p>
-<div class="highlight-python"><div class="highlight"><pre>ntypes eta
-</pre></div>
-</div>
-<p>Here ntypes represent total number of species defined in the potential
+used with other potentials.
+</P>
+<P>Potential files in the potentials directory of the LAMMPS distribution
+have a ".poly" suffix. At the beginning of the files, an unlimited
+number of lines starting with '#' are used to describe the potential
+and are ignored by LAMMPS. The next line lists two numbers:
+</P>
+<PRE>ntypes eta 
+</PRE>
+<P>Here ntypes represent total number of species defined in the potential
 file, and eta = 0 or 1. The number ntypes must equal the total number
 of different species defined in the pair_coeff command. When eta = 1,
 eta_ij defined in the potential functions above is set to 1 -
 delta_ij, otherwise eta_ij is set to delta_ij. The next ntypes lines
 each lists two numbers and a character string representing atomic
-number, atomic mass, and name of the species of the ntypes elements:</p>
-<div class="highlight-python"><div class="highlight"><pre>atomic_number atomic-mass element (1)
+number, atomic mass, and name of the species of the ntypes elements:
+</P>
+<PRE>atomic_number atomic-mass element (1)
 atomic_number atomic-mass element (2)
 ...
-atomic_number atomic-mass element (ntypes)
-</pre></div>
-</div>
-<p>The next ntypes*(ntypes+1)/2 lines contain two numbers:</p>
-<div class="highlight-python"><div class="highlight"><pre>cut xi (1)
+atomic_number atomic-mass element (ntypes) 
+</PRE>
+<P>The next ntypes*(ntypes+1)/2 lines contain two numbers:
+</P>
+<PRE>cut xi (1)
 cut xi (2)
 ...
-cut xi (ntypes*(ntypes+1)/2)
-</pre></div>
-</div>
-<p>Here cut means the cutoff distance of the pair functions, xi is the
+cut xi (ntypes*(ntypes+1)/2) 
+</PRE>
+<P>Here cut means the cutoff distance of the pair functions, xi is the
 same as defined in the potential functions above. The
 ntypes*(ntypes+1)/2 lines are related to the pairs according to the
 sequence of first ii (self) pairs, i = 1, 2, ..., ntypes, and then
 then ij (cross) pairs, i = 1, 2, ..., ntypes-1, and j = i+1, i+2, ...,
 ntypes (i.e., the sequence of the ij pairs follows 11, 22, ..., 12,
-13, 14, ..., 23, 24, ...).</p>
-<p>The final blocks of the potential file are the U, V, W, P, G, and F
+13, 14, ..., 23, 24, ...).
+</P>
+<P>The final blocks of the potential file are the U, V, W, P, G, and F
 functions are listed sequentially. First, U functions are given for
 each of the ntypes*(ntypes+1)/2 pairs according to the sequence
 described above. For each of the pairs, nr values are listed. Next,
@@ -273,108 +175,71 @@ where f(x) = c1 sin(c2*x) cos c1 c2 , where f(x) = c1 cos(c2*x)
 Tabulated functions are specified by spline n x1 x2, where n=number of
 point, (x1,x2)=range and then followed by n values evaluated uniformly
 over these argument ranges.  The valid argument ranges of the
-functions are between 0 &lt;= r &lt;= cut for the U(r), V(r), W(r)
-functions, -cutmax &lt;= delta_r &lt;= cutmax for the P(delta_r) functions,
--1 &lt;= costheta &lt;= 1 for the G(costheta) functions, and 0 &lt;= X &lt;= maxX
-for the F(X) functions.</p>
-<p><strong>Mixing, shift, table tail correction, restart</strong>:</p>
-<p>This pair styles does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift, table, and tail options.</p>
-<p>This pair style does not write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files. Thus, you
+functions are between 0 <= r <= cut for the U(r), V(r), W(r)
+functions, -cutmax <= delta_r <= cutmax for the P(delta_r) functions,
+-1 <= costheta <= 1 for the G(costheta) functions, and 0 <= X <= maxX
+for the F(X) functions.
+</P>
+<P><B>Mixing, shift, table tail correction, restart</B>:
+</P>
+<P>This pair styles does not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift, table, and tail options.
+</P>
+<P>This pair style does not write their information to <A HREF = "restart.html">binary restart
+files</A>, since it is stored in potential files. Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>If using create_atoms command, atomic masses must be defined in the
+script that reads a restart file.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>If using create_atoms command, atomic masses must be defined in the
 input script. If using read_data, atomic masses must be defined in the
-atomic structure data file.</p>
-<p>This pair style is part of the MANYBODY package. It is only enabled if
+atomic structure data file.
+</P>
+<P>This pair style is part of the MANYBODY package. It is only enabled if
 LAMMPS was built with that package (which it is by default). See the
-<a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>This pair potential requires the <a class="reference internal" href="newton.html"><em>newtion</em></a> setting to be
-&#8220;on&#8221; for pair interactions.</p>
-<p>The potential files provided with LAMMPS (see the potentials
-directory) are parameterized for metal <a class="reference internal" href="units.html"><em>units</em></a>. You can use
+<A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
+</P>
+<P>This pair potential requires the <A HREF = "newton.html">newtion</A> setting to be
+"on" for pair interactions.
+</P>
+<P>The potential files provided with LAMMPS (see the potentials
+directory) are parameterized for metal <A HREF = "units.html">units</A>. You can use
 any LAMMPS units, but you would need to create your own potential
-files.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<hr class="docutils" />
-<p id="zhou"><strong>(Zhou)</strong> X. W. Zhou, M. E. Foster, R. E. Jones, P. Yang, H. Fan, and
-F. P. Doty, J. Mater. Sci. Res., 4, 15 (2015).</p>
-<p id="sw"><strong>(SW)</strong> F. H. Stillinger-Weber, and T. A. Weber, Phys. Rev. B, 31, 5262 (1985).</p>
-<p id="tersoff"><strong>(Tersoff)</strong> J. Tersoff, Phys. Rev. B, 39, 5566 (1989).</p>
-<p id="albe"><strong>(Albe)</strong> K. Albe, K. Nordlund, J. Nord, and A. Kuronen, Phys. Rev. B,
-66, 035205 (2002).</p>
-<p id="wang"><strong>(Wang)</strong> J. Wang, and A. Rockett, Phys. Rev. B, 43, 12571 (1991).</p>
-<p id="daw"><strong>(Daw)</strong> M. S. Daw, and M. I. Baskes, Phys. Rev. B, 29, 6443 (1984).</p>
-</div>
-</div>
+files.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<HR>
 
+<A NAME = "Zhou"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Zhou)</B> X. W. Zhou, M. E. Foster, R. E. Jones, P. Yang, H. Fan, and
+F. P. Doty, J. Mater. Sci. Res., 4, 15 (2015).
+</P>
+<A NAME = "SW"></A>
 
-  <hr/>
+<P><B>(SW)</B> F. H. Stillinger-Weber, and T. A. Weber, Phys. Rev. B, 31, 5262 (1985).
+</P>
+<A NAME = "Tersoff"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+<P><B>(Tersoff)</B> J. Tersoff, Phys. Rev. B, 39, 5566 (1989).
+</P>
+<A NAME = "Albe"></A>
 
-</footer>
+<P><B>(Albe)</B> K. Albe, K. Nordlund, J. Nord, and A. Kuronen, Phys. Rev. B,
+66, 035205 (2002).
+</P>
+<A NAME = "Wang"></A>
 
-        </div>
-      </div>
+<P><B>(Wang)</B> J. Wang, and A. Rockett, Phys. Rev. B, 43, 12571 (1991).
+</P>
+<A NAME = "Daw"></A>
 
-    </section>
-
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-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/jquery-1.11.0.min.js"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
-
-  
-
-  
-  
-    <script type="text/javascript" src="_static/js/theme.js"></script>
-  
-
-  
-  
-  <script type="text/javascript">
-      jQuery(function () {
-          SphinxRtdTheme.StickyNav.enable();
-      });
-  </script>
-   
-
-</body>
-</html>
\ No newline at end of file
+<P><B>(Daw)</B> M. S. Daw, and M. I. Baskes, Phys. Rev. B, 29, 6443 (1984).
+</P>
+</HTML>
diff --git a/doc/pair_polymorphic.txt b/doc/pair_polymorphic.txt
index f5355037dd..8d3b579511 100644
--- a/doc/pair_polymorphic.txt
+++ b/doc/pair_polymorphic.txt
@@ -29,7 +29,7 @@ The {polymorphic} pair style computes a 3-body free-form potential
 
 :c,image(Eqs/polymorphic1.jpg)
 :c,image(Eqs/polymorphic2.jpg)
-:c,image(Eqs/polymorphic2.jpg)
+:c,image(Eqs/polymorphic3.jpg)
 
 where I, J, K represent species of atoms i, j, and k, i_1, ..., i_N
 represents a list of i's neighbors, delta_ij is a Direc constant
diff --git a/doc/pair_quip.html b/doc/pair_quip.html
index 9ca8fdc54d..93096fca19 100644
--- a/doc/pair_quip.html
+++ b/doc/pair_quip.html
@@ -1,266 +1,102 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-            
-  <div class="section" id="pair-style-quip-command">
-<span id="index-0"></span><h1>pair_style quip command<a class="headerlink" href="#pair-style-quip-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style quip
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style      quip
-pair_coeff      * * gap_example.xml &quot;Potential xml_label=GAP_2014_5_8_60_17_10_38_466&quot; 14
-pair_coeff      * * sw_example.xml &quot;IP SW&quot; 14
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>quip</em> provides an interface for calling potential routines from
+
+
+<HR>
+
+<H3>pair_style quip command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style quip 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style      quip
+pair_coeff      * * gap_example.xml "Potential xml_label=GAP_2014_5_8_60_17_10_38_466" 14
+pair_coeff      * * sw_example.xml "IP SW" 14 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>quip</I> provides an interface for calling potential routines from
 the QUIP package. QUIP is built separately, and then linked to
 LAMMPS. The most recent version of the QUIP package can be downloaded
 from GitHub:
-<a class="reference external" href="https://github.com/libAtoms/QUIP">https://github.com/libAtoms/QUIP</a>. The
+<A HREF = "https://github.com/libAtoms/QUIP">https://github.com/libAtoms/QUIP</A>. The
 interface is chiefly intended to be used to run Gaussian Approximation
 Potentials (GAP), which are described in the following publications:
-<a class="reference internal" href="#bartok-2010"><span>(Bartok et al)</span></a> and <a class="reference internal" href="#bartok-phd"><span>(PhD thesis of Bartok)</span></a>.</p>
-<p>Only a single pair_coeff command is used with the <em>quip</em> style that
+<A HREF = "#Bartok_2010">(Bartok et al)</A> and <A HREF = "#Bartok_PhD">(PhD thesis of
+Bartok)</A>.
+</P>
+<P>Only a single pair_coeff command is used with the <I>quip</I> style that
 specifies a QUIP potential file containing the parameters of the
 potential for all needed elements in XML format. This is followed by a
 QUIP initialization string. Finally, the QUIP elements are mapped to
 LAMMPS atom types by specifying N atomic numbers, where N is the
-number of LAMMPS atom types:</p>
-<ul class="simple">
-<li>QUIP filename</li>
-<li>QUIP initialization string</li>
-<li>N atomic numbers = mapping of QUIP elements to atom types</li>
-</ul>
-<p>See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways
-to specify the path for the potential file.</p>
-<p>A QUIP potential is fully specified by the filename which contains the
+number of LAMMPS atom types:
+</P>
+<UL><LI>QUIP filename
+<LI>QUIP initialization string
+<LI>N atomic numbers = mapping of QUIP elements to atom types 
+</UL>
+<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
+to specify the path for the potential file.
+</P>
+<P>A QUIP potential is fully specified by the filename which contains the
 parameters of the potential in XML format, the initialisation string,
-and the map of atomic numbers.</p>
-<p>GAP potentials can be obtained from the Data repository section of
-<a class="reference external" href="http://www.libatoms.org">http://www.libatoms.org</a>, where the
+and the map of atomic numbers.
+</P>
+<P>GAP potentials can be obtained from the Data repository section of
+<A HREF = "http://www.libatoms.org">http://www.libatoms.org</A>, where the
 appropriate initialisation strings are also advised. The list of
 atomic numbers must be matched to the LAMMPS atom types specified in
-the LAMMPS data file or elsewhere.</p>
-<p>Two examples input scripts are provided in the examples/USER/quip
-directory.</p>
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-mix, shift, table, and tail options.</p>
-<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files.  Thus, you
+the LAMMPS data file or elsewhere.
+</P>
+<P>Two examples input scripts are provided in the examples/USER/quip
+directory.
+</P>
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+mix, shift, table, and tail options.
+</P>
+<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
+files</A>, since it is stored in potential files.  Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This pair style is part of the USER-QUIP package.  It is only enabled
-if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>QUIP potentials are parametrized in electron-volts and Angstroms and
-therefore should be used with LAMMPS metal <a class="reference internal" href="units.html"><em>units</em></a>.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<hr class="docutils" />
-<p id="bartok-2010"><strong>(Bartok_2010)</strong> AP Bartok, MC Payne, R Kondor, and G Csanyi, Physical
-Review Letters 104, 136403 (2010).</p>
-<p id="bartok-phd"><strong>(Bartok_PhD)</strong> A Bartok-Partay, PhD Thesis, University of Cambridge,
-(2010).</p>
-</div>
-</div>
+script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This pair style is part of the USER-QUIP package.  It is only enabled
+if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>QUIP potentials are parametrized in electron-volts and Angstroms and
+therefore should be used with LAMMPS metal <A HREF = "units.html">units</A>.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<HR>
 
+<A NAME = "Bartok_2010"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Bartok_2010)</B> AP Bartok, MC Payne, R Kondor, and G Csanyi, Physical
+Review Letters 104, 136403 (2010).
+</P>
+<A NAME = "Bartok_PhD"></A>
 
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-        &copy; Copyright .
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-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
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-        };
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-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
-
-  
-
-  
-  
-    <script type="text/javascript" src="_static/js/theme.js"></script>
-  
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-      jQuery(function () {
-          SphinxRtdTheme.StickyNav.enable();
-      });
-  </script>
-   
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-</body>
-</html>
\ No newline at end of file
+<P><B>(Bartok_PhD)</B> A Bartok-Partay, PhD Thesis, University of Cambridge,
+(2010).
+</P>
+</HTML>
diff --git a/doc/pair_reax.html b/doc/pair_reax.html
index 91afc6cd7d..bbd554e1b5 100644
--- a/doc/pair_reax.html
+++ b/doc/pair_reax.html
@@ -1,382 +1,216 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-
-      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
-        
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-              <ul>
-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-  <hr/>
-  
-</div>
-          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
-           <div itemprop="articleBody">
-            
-  <div class="section" id="pair-style-reax-command">
-<span id="index-0"></span><h1>pair_style reax command<a class="headerlink" href="#pair-style-reax-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style reax hbcut hbnewflag tripflag precision
-</pre></div>
-</div>
-<ul class="simple">
-<li>hbcut = hydrogen-bond cutoff (optional) (distance units)</li>
-<li>hbnewflag = use old or new hbond function style (0 or 1) (optional)</li>
-<li>tripflag = apply stabilization to all triple bonds (0 or 1) (optional)</li>
-<li>precision = precision for charge equilibration (optional)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style reax
+
+
+<HR>
+
+<H3>pair_style reax command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style reax hbcut hbnewflag tripflag precision 
+</PRE>
+<UL><LI>hbcut = hydrogen-bond cutoff (optional) (distance units)
+<LI>hbnewflag = use old or new hbond function style (0 or 1) (optional)
+<LI>tripflag = apply stabilization to all triple bonds (0 or 1) (optional)
+<LI>precision = precision for charge equilibration (optional) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style reax
 pair_style reax 10.0 0 1 1.0e-5
 pair_coeff * * ffield.reax 3 1 2 2
-pair_coeff * * ffield.reax 3 NULL NULL 3
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>reax</em> computes the ReaxFF potential of van Duin, Goddard and
+pair_coeff * * ffield.reax 3 NULL NULL 3 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>reax</I> computes the ReaxFF potential of van Duin, Goddard and
 co-workers.  ReaxFF uses distance-dependent bond-order functions to
 represent the contributions of chemical bonding to the potential
 energy. There is more than one version of ReaxFF. The version
 implemented in LAMMPS uses the functional forms documented in the
 supplemental information of the following paper:
-<a class="reference internal" href="pair_reax_c.html#chenoweth-2008"><span>(Chenoweth)</span></a>.  The version integrated into LAMMPS matches
-the most up-to-date version of ReaxFF as of summer 2010.</p>
-<p>The <em>reax</em> style differs from the <a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a>
-command in the lo-level implementation details.  The <em>reax</em> style is a
-Fortran library, linked to LAMMPS.  The <em>reax/c</em> style was initially
+<A HREF = "#Chenoweth_2008">(Chenoweth)</A>.  The version integrated into LAMMPS matches
+the most up-to-date version of ReaxFF as of summer 2010.
+</P>
+<P>The <I>reax</I> style differs from the <A HREF = "pair_reax_c.html">pair_style reax/c</A>
+command in the lo-level implementation details.  The <I>reax</I> style is a
+Fortran library, linked to LAMMPS.  The <I>reax/c</I> style was initially
 implemented as stand-alone C code and is now integrated into LAMMPS as
-a package.</p>
-<p>LAMMPS requires that a file called ffield.reax be provided, containing
+a package.
+</P>
+<P>LAMMPS requires that a file called ffield.reax be provided, containing
 the ReaxFF parameters for each atom type, bond type, etc. The format
 is identical to the ffield file used by van Duin and co-workers. The
 filename is required as an argument in the pair_coeff command. Any
-value other than &#8220;ffield.reax&#8221; will be rejected (see below).</p>
-<p>LAMMPS provides several different versions of ffield.reax in its
+value other than "ffield.reax" will be rejected (see below).
+</P>
+<P>LAMMPS provides several different versions of ffield.reax in its
 potentials dir, each called potentials/ffield.reax.label.  These are
 documented in potentials/README.reax.  The default ffield.reax
-contains parameterizations for the following elements: C, H, O, N, S.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">We do not distribute a wide variety of ReaxFF force
-field files with LAMMPS.  Adri van Duin&#8217;s group at PSU is the central
+contains parameterizations for the following elements: C, H, O, N, S.
+</P>
+<P>IMPORTANT NOTE: We do not distribute a wide variety of ReaxFF force
+field files with LAMMPS.  Adri van Duin's group at PSU is the central
 repository for this kind of data as they are continuously deriving and
 updating parameterizations for different classes of materials.  You
 can visit their WWW site at
-<a class="reference external" href="http://www.engr.psu.edu/adri">http://www.engr.psu.edu/adri</a>, register
-as a &#8220;new user&#8221;, and then submit a request to their group describing
+<A HREF = "http://www.engr.psu.edu/adri">http://www.engr.psu.edu/adri</A>, register
+as a "new user", and then submit a request to their group describing
 material(s) you are interested in modeling with ReaxFF.  They can tell
 you what is currently available or what it would take to create a
-suitable ReaxFF parameterization.</p>
-</div>
-<p>The format of these files is identical to that used originally by van
-Duin.  We have tested the accuracy of <em>pair_style reax</em> potential
+suitable ReaxFF parameterization.
+</P>
+<P>The format of these files is identical to that used originally by van
+Duin.  We have tested the accuracy of <I>pair_style reax</I> potential
 against the original ReaxFF code for the systems mentioned above.  You
 can use other ffield files for specific chemical systems that may be
 available elsewhere (but note that their accuracy may not have been
-tested).</p>
-<p>The <em>hbcut</em>, <em>hbnewflag</em>, <em>tripflag</em>, and <em>precision</em> settings are
+tested).
+</P>
+<P>The <I>hbcut</I>, <I>hbnewflag</I>, <I>tripflag</I>, and <I>precision</I> settings are
 optional arguments.  If none are provided, default settings are used:
-<em>hbcut</em> = 6 (which is Angstroms in real units), <em>hbnewflag</em> = 1 (use
-new hbond function style), <em>tripflag</em> = 1 (apply stabilization to all
-triple bonds), and <em>precision</em> = 1.0e-6 (one part in 10^6).  If you
+<I>hbcut</I> = 6 (which is Angstroms in real units), <I>hbnewflag</I> = 1 (use
+new hbond function style), <I>tripflag</I> = 1 (apply stabilization to all
+triple bonds), and <I>precision</I> = 1.0e-6 (one part in 10^6).  If you
 wish to override any of these defaults, then all of the settings must
-be specified.</p>
-<p>Two examples using <em>pair_style reax</em> are provided in the examples/reax
-sub-directory, along with corresponding examples for
-<a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a>.</p>
-<p>Use of this pair style requires that a charge be defined for every
-atom since the <em>reax</em> pair style performs a charge equilibration (QEq)
-calculation.  See the <a class="reference internal" href="atom_style.html"><em>atom_style</em></a> and
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> commands for details on how to specify
-charges.</p>
-<p>The thermo variable <em>evdwl</em> stores the sum of all the ReaxFF potential
+be specified.
+</P>
+<P>Two examples using <I>pair_style reax</I> are provided in the examples/reax
+sub-directory, along with corresponding examples for 
+<A HREF = "pair_reax_c.html">pair_style reax/c</A>.
+</P>
+<P>Use of this pair style requires that a charge be defined for every
+atom since the <I>reax</I> pair style performs a charge equilibration (QEq)
+calculation.  See the <A HREF = "atom_style.html">atom_style</A> and
+<A HREF = "read_data.html">read_data</A> commands for details on how to specify
+charges.
+</P>
+<P>The thermo variable <I>evdwl</I> stores the sum of all the ReaxFF potential
 energy contributions, with the exception of the Coulombic and charge
 equilibration contributions which are stored in the thermo variable
-<em>ecoul</em>.  The output of these quantities is controlled by the
-<a class="reference internal" href="thermo.html"><em>thermo</em></a> command.</p>
-<p>This pair style tallies a breakdown of the total ReaxFF potential
-energy into sub-categories, which can be accessed via the <a class="reference internal" href="compute_pair.html"><em>compute pair</em></a> command as a vector of values of length 14.
+<I>ecoul</I>.  The output of these quantities is controlled by the
+<A HREF = "thermo.html">thermo</A> command.  
+</P>
+<P>This pair style tallies a breakdown of the total ReaxFF potential
+energy into sub-categories, which can be accessed via the <A HREF = "compute_pair.html">compute
+pair</A> command as a vector of values of length 14.
 The 14 values correspond to the following sub-categories (the variable
-names in italics match those used in the ReaxFF FORTRAN library):</p>
-<ol class="arabic simple">
-<li><em>eb</em> = bond energy</li>
-<li><em>ea</em> = atom energy</li>
-<li><em>elp</em> = lone-pair energy</li>
-<li><em>emol</em> = molecule energy (always 0.0)</li>
-<li><em>ev</em> = valence angle energy</li>
-<li><em>epen</em> = double-bond valence angle penalty</li>
-<li><em>ecoa</em> = valence angle conjugation energy</li>
-<li><em>ehb</em> = hydrogen bond energy</li>
-<li><em>et</em> = torsion energy</li>
-<li><em>eco</em> = conjugation energy</li>
-<li><em>ew</em> = van der Waals energy</li>
-<li><em>ep</em> = Coulomb energy</li>
-<li><em>efi</em> = electric field energy (always 0.0)</li>
-<li><em>eqeq</em> = charge equilibration energy</li>
-</ol>
-<p>To print these quantities to the log file (with descriptive column
-headings) the following commands could be included in an input script:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute reax all pair reax
-variable eb           equal c_reax[1]
-variable ea           equal c_reax[2]
+names in italics match those used in the ReaxFF FORTRAN library):
+</P>
+<OL><LI><I>eb</I> = bond energy
+<LI><I>ea</I> = atom energy
+<LI><I>elp</I> = lone-pair energy
+<LI><I>emol</I> = molecule energy (always 0.0)
+<LI><I>ev</I> = valence angle energy
+<LI><I>epen</I> = double-bond valence angle penalty
+<LI><I>ecoa</I> = valence angle conjugation energy
+<LI><I>ehb</I> = hydrogen bond energy
+<LI><I>et</I> = torsion energy
+<LI><I>eco</I> = conjugation energy 
+<LI><I>ew</I> = van der Waals energy
+<LI><I>ep</I> = Coulomb energy
+<LI><I>efi</I> = electric field energy (always 0.0)
+<LI><I>eqeq</I> = charge equilibration energy 
+</OL>
+<P>To print these quantities to the log file (with descriptive column
+headings) the following commands could be included in an input script:
+</P>
+<PRE>compute reax all pair reax
+variable eb  	 equal c_reax[1]
+variable ea  	 equal c_reax[2] 
 ...
-variable eqeq         equal c_reax[14]
-thermo_style custom step temp epair v_eb v_ea ... v_eqeq
-</pre></div>
-</div>
-<p>Only a single pair_coeff command is used with the <em>reax</em> style which
+variable eqeq 	 equal c_reax[14]
+thermo_style custom step temp epair v_eb v_ea ... v_eqeq 
+</PRE>
+<P>Only a single pair_coeff command is used with the <I>reax</I> style which
 specifies a ReaxFF potential file with parameters for all needed
 elements.  These are mapped to LAMMPS atom types by specifying N
 additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:</p>
-<ul class="simple">
-<li>filename</li>
-<li>N indices = mapping of ReaxFF elements to atom types</li>
-</ul>
-<p>The specification of the filename and the mapping of LAMMPS atom types
+where N is the number of LAMMPS atom types:
+</P>
+<UL><LI>filename
+<LI>N indices = mapping of ReaxFF elements to atom types 
+</UL>
+<P>The specification of the filename and the mapping of LAMMPS atom types
 recognized by the ReaxFF is done differently than for other LAMMPS
 potentials, due to the non-portable difficulty of passing character
-strings (e.g. filename, element names) between C++ and Fortran.</p>
-<p>The filename has to be &#8220;ffield.reax&#8221; and it has to exist in the
+strings (e.g. filename, element names) between C++ and Fortran.
+</P>
+<P>The filename has to be "ffield.reax" and it has to exist in the
 directory you are running LAMMPS in.  This means you cannot prepend a
 path to the file in the potentials dir.  Rather, you should copy that
 file into the directory you are running from.  If you wish to use
-another ReaxFF potential file, then name it &#8220;ffield.reax&#8221; and put it
-in the directory you run from.</p>
-<p>In the ReaxFF potential file, near the top, after the general
+another ReaxFF potential file, then name it "ffield.reax" and put it
+in the directory you run from.
+</P>
+<P>In the ReaxFF potential file, near the top, after the general
 parameters, is the atomic parameters section that contains element
 names, each with a couple dozen numeric parameters.  If there are M
-elements specified in the <em>ffield</em> file, think of these as numbered 1
+elements specified in the <I>ffield</I> file, think of these as numbered 1
 to M. Each of the N indices you specify for the N atom types of LAMMPS
 atoms must be an integer from 1 to M.  Atoms with LAMMPS type 1 will
 be mapped to whatever element you specify as the first index value,
 etc.  If a mapping value is specified as NULL, the mapping is not
 performed.  This can be used when a ReaxFF potential is used as part
-of the <em>hybrid</em> pair style.  The NULL values are placeholders for atom
-types that will be used with other potentials.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Currently the reax pair style cannot be used as part
-of the <em>hybrid</em> pair style.  Some additional changes still need to be
-made to enable this.</p>
-</div>
-<p>As an example, say your LAMMPS simulation has 4 atom types and the
-elements are ordered as C, H, O, N in the <em>ffield</em> file.  If you want
+of the <I>hybrid</I> pair style.  The NULL values are placeholders for atom
+types that will be used with other potentials.
+</P>
+<P>IMPORTANT NOTE: Currently the reax pair style cannot be used as part
+of the <I>hybrid</I> pair style.  Some additional changes still need to be
+made to enable this.
+</P>
+<P>As an example, say your LAMMPS simulation has 4 atom types and the
+elements are ordered as C, H, O, N in the <I>ffield</I> file.  If you want
 the LAMMPS atom type 1 and 2 to be C, type 3 to be N, and type 4 to be
-H, you would use the following pair_coeff command:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * ffield.reax 1 1 4 2
-</pre></div>
-</div>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-mix, shift, table, and tail options.</p>
-<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files.  Thus, you
+H, you would use the following pair_coeff command:
+</P>
+<PRE>pair_coeff * * ffield.reax 1 1 4 2 
+</PRE>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+mix, shift, table, and tail options.
+</P>
+<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
+files</A>, since it is stored in potential files.  Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>The ReaxFF potential files provided with LAMMPS in the potentials
-directory are parameterized for real <a class="reference internal" href="units.html"><em>units</em></a>.  You can use
+script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>The ReaxFF potential files provided with LAMMPS in the potentials
+directory are parameterized for real <A HREF = "units.html">units</A>.  You can use
 the ReaxFF potential with any LAMMPS units, but you would need to
 create your own potential file with coefficients listed in the
-appropriate units if your simulation doesn&#8217;t use &#8220;real&#8221; units.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a>,
-<a class="reference internal" href="fix_reax_bonds.html"><em>fix_reax_bonds</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The keyword defaults are <em>hbcut</em> = 6, <em>hbnewflag</em> = 1, <em>tripflag</em> = 1,
-<em>precision</em> = 1.0e-6.</p>
-<hr class="docutils" />
-<p id="chenoweth-2008"><strong>(Chenoweth_2008)</strong> Chenoweth, van Duin and Goddard,
-Journal of Physical Chemistry A, 112, 1040-1053 (2008).</p>
-</div>
-</div>
+appropriate units if your simulation doesn't use "real" units.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_reax_c.html">pair_style reax/c</A>,
+<A HREF = "fix_reax_bonds.html">fix_reax_bonds</A>
+</P>
+<P><B>Default:</B> 
+</P>
+<P>The keyword defaults are <I>hbcut</I> = 6, <I>hbnewflag</I> = 1, <I>tripflag</I> = 1,
+<I>precision</I> = 1.0e-6.
+</P>
+<HR>
 
+<A NAME = "Chenoweth_2008"></A>
 
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+<P><B>(Chenoweth_2008)</B> Chenoweth, van Duin and Goddard, 
+Journal of Physical Chemistry A, 112, 1040-1053 (2008).
+</P>
+</HTML>
diff --git a/doc/pair_reax_c.html b/doc/pair_reax_c.html
index 743cced110..49e0e59e1a 100644
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+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-            
-  <div class="section" id="pair-style-reax-c-command">
-<span id="index-0"></span><h1>pair_style reax/c command<a class="headerlink" href="#pair-style-reax-c-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style reax/c cfile keyword value
-</pre></div>
-</div>
-<ul class="simple">
-<li>cfile = NULL or name of a control file</li>
-<li>zero or more keyword/value pairs may be appended</li>
-</ul>
-<pre class="literal-block">
-keyword = <em>checkqeq</em> or <em>lgvdw</em> or <em>safezone</em> or <em>mincap</em>
-  <em>checkqeq</em> value = <em>yes</em> or <em>no</em> = whether or not to require qeq/reax fix
-  <em>lgvdw</em> value = <em>yes</em> or <em>no</em> = whether or not to use a low gradient vdW correction
-  <em>safezone</em> = factor used for array allocation
-  <em>mincap</em> = minimum size for array allocation
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style reax/c NULL
+
+
+<HR>
+
+<H3>pair_style reax/c command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style reax/c cfile keyword value 
+</PRE>
+<UL><LI>cfile = NULL or name of a control file 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<PRE>keyword = <I>checkqeq</I> or <I>lgvdw</I> or <I>safezone</I> or <I>mincap</I>
+  <I>checkqeq</I> value = <I>yes</I> or <I>no</I> = whether or not to require qeq/reax fix 
+  <I>lgvdw</I> value = <I>yes</I> or <I>no</I> = whether or not to use a low gradient vdW correction
+  <I>safezone</I> = factor used for array allocation
+  <I>mincap</I> = minimum size for array allocation 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style reax/c NULL
 pair_style reax/c controlfile checkqeq no
 pair_style reax/c NULL lgvdw yes
 pair_style reax/c NULL safezone 1.6 mincap 100
-pair_coeff * * ffield.reax C H O N
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>reax/c</em> computes the ReaxFF potential of van Duin, Goddard and
+pair_coeff * * ffield.reax C H O N 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>reax/c</I> computes the ReaxFF potential of van Duin, Goddard and
 co-workers.  ReaxFF uses distance-dependent bond-order functions to
 represent the contributions of chemical bonding to the potential
 energy. There is more than one version of ReaxFF.  The version
 implemented in LAMMPS uses the functional forms documented in the
-supplemental information of the following paper: <a class="reference internal" href="#chenoweth-2008"><span>(Chenoweth et al., 2008)</span></a>.  The version integrated into LAMMPS matches
+supplemental information of the following paper: <A HREF = "#Chenoweth_2008">(Chenoweth et al.,
+2008)</A>.  The version integrated into LAMMPS matches
 the most up-to-date version of ReaxFF as of summer 2010.  For more
 technical details about the pair reax/c implementation of ReaxFF, see
-the <a class="reference internal" href="#aktulga"><span>(Aktulga)</span></a> paper.</p>
-<p>The <em>reax/c</em> style differs from the <a class="reference internal" href="pair_reax.html"><em>pair_style reax</em></a>
-command in the lo-level implementation details.  The <em>reax</em> style is a
-Fortran library, linked to LAMMPS.  The <em>reax/c</em> style was initially
+the <A HREF = "#Aktulga">(Aktulga)</A> paper.
+</P>
+<P>The <I>reax/c</I> style differs from the <A HREF = "pair_reax.html">pair_style reax</A>
+command in the lo-level implementation details.  The <I>reax</I> style is a
+Fortran library, linked to LAMMPS.  The <I>reax/c</I> style was initially
 implemented as stand-alone C code and is now integrated into LAMMPS as
-a package.</p>
-<p>LAMMPS provides several different versions of ffield.reax in its
+a package.
+</P>
+<P>LAMMPS provides several different versions of ffield.reax in its
 potentials dir, each called potentials/ffield.reax.label.  These are
 documented in potentials/README.reax.  The default ffield.reax
-contains parameterizations for the following elements: C, H, O, N, S.</p>
-<p>The format of these files is identical to that used originally by van
-Duin.  We have tested the accuracy of <em>pair_style reax/c</em> potential
+contains parameterizations for the following elements: C, H, O, N, S.
+</P>
+<P>The format of these files is identical to that used originally by van
+Duin.  We have tested the accuracy of <I>pair_style reax/c</I> potential
 against the original ReaxFF code for the systems mentioned above.  You
 can use other ffield files for specific chemical systems that may be
 available elsewhere (but note that their accuracy may not have been
-tested).</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">We do not distribute a wide variety of ReaxFF force
-field files with LAMMPS.  Adri van Duin&#8217;s group at PSU is the central
+tested).
+</P>
+<P>IMPORTANT NOTE: We do not distribute a wide variety of ReaxFF force
+field files with LAMMPS.  Adri van Duin's group at PSU is the central
 repository for this kind of data as they are continuously deriving and
 updating parameterizations for different classes of materials.  You
 can visit their WWW site at
-<a class="reference external" href="http://www.engr.psu.edu/adri">http://www.engr.psu.edu/adri</a>, register
-as a &#8220;new user&#8221;, and then submit a request to their group describing
+<A HREF = "http://www.engr.psu.edu/adri">http://www.engr.psu.edu/adri</A>, register
+as a "new user", and then submit a request to their group describing
 material(s) you are interested in modeling with ReaxFF.  They can tell
 you what is currently available or what it would take to create a
-suitable ReaxFF parameterization.</p>
-</div>
-<p>The <em>cfile</em> setting can be specified as NULL, in which case default
+suitable ReaxFF parameterization.
+</P>
+<P>The <I>cfile</I> setting can be specified as NULL, in which case default
 settings are used. A control file can be specified which defines
-values of control variables. Some control variables are
+values of control variables. Some control variables are 
 global parameters for the ReaxFF potential. Others define certain
-performance and output settings.
+performance and output settings. 
 Each line in the control file specifies the value for
 a control variable.  The format of the control file is described
-below.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The LAMMPS default values for the ReaxFF global parameters
+below. 
+</P>
+<P>IMPORTANT NOTE: The LAMMPS default values for the ReaxFF global parameters 
 correspond to those used by
-Adri van Duin&#8217;s stand-alone serial code. If these are changed by
+Adri van Duin's stand-alone serial code. If these are changed by
 setting control variables in the control file, the results from
-LAMMPS and the serial code will not agree.</p>
-</div>
-<p>Two examples using <em>pair_style reax/c</em> are provided in the examples/reax
-sub-directory, along with corresponding examples for
-<a class="reference internal" href="pair_reax.html"><em>pair_style reax</em></a>.</p>
-<p>Use of this pair style requires that a charge be defined for every
-atom.  See the <a class="reference internal" href="atom_style.html"><em>atom_style</em></a> and
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> commands for details on how to specify
-charges.</p>
-<p>The ReaxFF parameter files provided were created using a charge
+LAMMPS and the serial code will not agree.
+</P>
+<P>Two examples using <I>pair_style reax/c</I> are provided in the examples/reax
+sub-directory, along with corresponding examples for 
+<A HREF = "pair_reax.html">pair_style reax</A>.
+</P>
+<P>Use of this pair style requires that a charge be defined for every
+atom.  See the <A HREF = "atom_style.html">atom_style</A> and
+<A HREF = "read_data.html">read_data</A> commands for details on how to specify
+charges.
+</P>
+<P>The ReaxFF parameter files provided were created using a charge
 equilibration (QEq) model for handling the electrostatic interactions.
-Therefore, by default, LAMMPS requires that the <a class="reference internal" href="fix_qeq_reax.html"><em>fix qeq/reax</em></a> command be used with <em>pair_style reax/c</em>
+Therefore, by default, LAMMPS requires that the <A HREF = "fix_qeq_reax.html">fix
+qeq/reax</A> command be used with <I>pair_style reax/c</I>
 when simulating a ReaxFF model, to equilibrate charge each timestep.
-Using the keyword <em>checkqeq</em> with the value <em>no</em>
-turns off the check for <em>fix qeq/reax</em>,
+Using the keyword <I>checkqeq</I> with the value <I>no</I> 
+turns off the check for <I>fix qeq/reax</I>,
 allowing a simulation to be run without charge equilibration.
 In this case, the static charges you
 assign to each atom will be used for computing the electrostatic
 interactions in the system.
-See the <a class="reference internal" href="fix_qeq_reax.html"><em>fix qeq/reax</em></a> command for details.</p>
-<p>Using the optional keyword <em>lgvdw</em> with the value <em>yes</em> turns on
-the low-gradient correction of the ReaxFF/C for long-range
-London Dispersion, as described in the <a class="reference internal" href="#liu-2011"><span>(Liu)</span></a> paper. Force field
-file <em>ffield.reax.lg</em> is designed for this correction, and is trained
-for several energetic materials (see &#8220;Liu&#8221;). When using lg-correction,
-recommended value for parameter <em>thb</em> is 0.01, which can be set in the
-control file.  Note: Force field files are different for the original
-or lg corrected pair styles, using wrong ffield file generates an error message.</p>
-<p>Optional keywords <em>safezone</em> and <em>mincap</em> are used for allocating
-reax/c arrays.  Increase these values can avoid memory problems, such
-as segmentation faults and bondchk failed errors, that could occur under
-certain conditions.</p>
-<p>The thermo variable <em>evdwl</em> stores the sum of all the ReaxFF potential
+See the <A HREF = "fix_qeq_reax.html">fix qeq/reax</A> command for details.
+</P>
+<P>Using the optional keyword <I>lgvdw</I> with the value <I>yes</I> turns on 
+the low-gradient correction of the ReaxFF/C for long-range 
+London Dispersion, as described in the <A HREF = "#Liu_2011">(Liu)</A> paper. Force field 
+file <I>ffield.reax.lg</I> is designed for this correction, and is trained
+for several energetic materials (see "Liu"). When using lg-correction, 
+recommended value for parameter <I>thb</I> is 0.01, which can be set in the 
+control file.  Note: Force field files are different for the original 
+or lg corrected pair styles, using wrong ffield file generates an error message.
+</P>
+<P>Optional keywords <I>safezone</I> and <I>mincap</I> are used for allocating 
+reax/c arrays.  Increase these values can avoid memory problems, such 
+as segmentation faults and bondchk failed errors, that could occur under 
+certain conditions.
+</P>
+<P>The thermo variable <I>evdwl</I> stores the sum of all the ReaxFF potential
 energy contributions, with the exception of the Coulombic and charge
 equilibration contributions which are stored in the thermo variable
-<em>ecoul</em>.  The output of these quantities is controlled by the
-<a class="reference internal" href="thermo.html"><em>thermo</em></a> command.</p>
-<p>This pair style tallies a breakdown of the total ReaxFF potential
-energy into sub-categories, which can be accessed via the <a class="reference internal" href="compute_pair.html"><em>compute pair</em></a> command as a vector of values of length 14.
+<I>ecoul</I>.  The output of these quantities is controlled by the
+<A HREF = "thermo.html">thermo</A> command.
+</P>
+<P>This pair style tallies a breakdown of the total ReaxFF potential
+energy into sub-categories, which can be accessed via the <A HREF = "compute_pair.html">compute
+pair</A> command as a vector of values of length 14.
 The 14 values correspond to the following sub-categories (the variable
-names in italics match those used in the original FORTRAN ReaxFF code):</p>
-<ol class="arabic simple">
-<li><em>eb</em> = bond energy</li>
-<li><em>ea</em> = atom energy</li>
-<li><em>elp</em> = lone-pair energy</li>
-<li><em>emol</em> = molecule energy (always 0.0)</li>
-<li><em>ev</em> = valence angle energy</li>
-<li><em>epen</em> = double-bond valence angle penalty</li>
-<li><em>ecoa</em> = valence angle conjugation energy</li>
-<li><em>ehb</em> = hydrogen bond energy</li>
-<li><em>et</em> = torsion energy</li>
-<li><em>eco</em> = conjugation energy</li>
-<li><em>ew</em> = van der Waals energy</li>
-<li><em>ep</em> = Coulomb energy</li>
-<li><em>efi</em> = electric field energy (always 0.0)</li>
-<li><em>eqeq</em> = charge equilibration energy</li>
-</ol>
-<p>To print these quantities to the log file (with descriptive column
-headings) the following commands could be included in an input script:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute reax all pair reax/c
-variable eb           equal c_reax[1]
-variable ea           equal c_reax[2]
+names in italics match those used in the original FORTRAN ReaxFF code):
+</P>
+<OL><LI><I>eb</I> = bond energy
+<LI><I>ea</I> = atom energy
+<LI><I>elp</I> = lone-pair energy
+<LI><I>emol</I> = molecule energy (always 0.0)
+<LI><I>ev</I> = valence angle energy
+<LI><I>epen</I> = double-bond valence angle penalty
+<LI><I>ecoa</I> = valence angle conjugation energy
+<LI><I>ehb</I> = hydrogen bond energy
+<LI><I>et</I> = torsion energy
+<LI><I>eco</I> = conjugation energy 
+<LI><I>ew</I> = van der Waals energy
+<LI><I>ep</I> = Coulomb energy
+<LI><I>efi</I> = electric field energy (always 0.0)
+<LI><I>eqeq</I> = charge equilibration energy 
+</OL>
+<P>To print these quantities to the log file (with descriptive column
+headings) the following commands could be included in an input script:
+</P>
+<PRE>compute reax all pair reax/c
+variable eb  	 equal c_reax[1]
+variable ea  	 equal c_reax[2] 
 ...
-variable eqeq         equal c_reax[14]
-thermo_style custom step temp epair v_eb v_ea ... v_eqeq
-</pre></div>
-</div>
-<p>Only a single pair_coeff command is used with the <em>reax/c</em> style which
+variable eqeq 	 equal c_reax[14]
+thermo_style custom step temp epair v_eb v_ea ... v_eqeq 
+</PRE>
+<P>Only a single pair_coeff command is used with the <I>reax/c</I> style which
 specifies a ReaxFF potential file with parameters for all needed
 elements.  These are mapped to LAMMPS atom types by specifying N
 additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:</p>
-<ul class="simple">
-<li>filename</li>
-<li>N indices = ReaxFF elements</li>
-</ul>
-<p>The filename is the ReaxFF potential file.  Unlike for the <em>reax</em>
-pair style, any filename can be used.</p>
-<p>In the ReaxFF potential file, near the top, after the general
+where N is the number of LAMMPS atom types:
+</P>
+<UL><LI>filename
+<LI>N indices = ReaxFF elements 
+</UL>
+<P>The filename is the ReaxFF potential file.  Unlike for the <I>reax</I>
+pair style, any filename can be used.
+</P>
+<P>In the ReaxFF potential file, near the top, after the general
 parameters, is the atomic parameters section that contains element
 names, each with a couple dozen numeric parameters.  If there are M
-elements specified in the <em>ffield</em> file, think of these as numbered 1
+elements specified in the <I>ffield</I> file, think of these as numbered 1
 to M. Each of the N indices you specify for the N atom types of LAMMPS
 atoms must be an integer from 1 to M.  Atoms with LAMMPS type 1 will
 be mapped to whatever element you specify as the first index value,
 etc.  If a mapping value is specified as NULL, the mapping is not
-performed.  This can be used when the <em>reax/c</em> style is used as part
-of the <em>hybrid</em> pair style.  The NULL values are placeholders for atom
-types that will be used with other potentials.</p>
-<p>As an example, say your LAMMPS simulation has 4 atom types and the
-elements are ordered as C, H, O, N in the <em>ffield</em> file.  If you want
+performed.  This can be used when the <I>reax/c</I> style is used as part
+of the <I>hybrid</I> pair style.  The NULL values are placeholders for atom
+types that will be used with other potentials.
+</P>
+<P>As an example, say your LAMMPS simulation has 4 atom types and the
+elements are ordered as C, H, O, N in the <I>ffield</I> file.  If you want
 the LAMMPS atom type 1 and 2 to be C, type 3 to be N, and type 4 to be
-H, you would use the following pair_coeff command:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * ffield.reax C C N H
-</pre></div>
-</div>
-<hr class="docutils" />
-<p>The format of a line in the control file is as follows:</p>
-<div class="highlight-python"><div class="highlight"><pre>variable_name value
-</pre></div>
-</div>
-<p>and it may be followed by an &#8221;!&#8221; character and a trailing comment.</p>
-<p>If the value of a control variable is not specified, then default
+H, you would use the following pair_coeff command:
+</P>
+<PRE>pair_coeff * * ffield.reax C C N H 
+</PRE>
+<HR>
+
+<P>The format of a line in the control file is as follows:
+</P>
+<PRE>variable_name value 
+</PRE>
+<P>and it may be followed by an "!" character and a trailing comment.
+</P>
+<P>If the value of a control variable is not specified, then default
 values are used.  What follows is the list of variables along with a
-brief description of their use and default values.</p>
-<p>simulation_name: Output files produced by <em>pair_style reax/c</em> carry
+brief description of their use and default values.
+</P>
+<P>simulation_name: Output files produced by <I>pair_style reax/c</I> carry
 this name + extensions specific to their contents.  Partial energies
-are reported with a &#8221;.pot&#8221; extension, while the trajectory file has
-&#8221;.trj&#8221; extension.</p>
-<p>tabulate_long_range: To improve performance, long range interactions
+are reported with a ".pot" extension, while the trajectory file has
+".trj" extension.
+</P>
+<P>tabulate_long_range: To improve performance, long range interactions
 can optionally be tabulated (0 means no tabulation). Value of this
 variable denotes the size of the long range interaction table.  The
-range from 0 to long range cutoff (defined in the <em>ffield</em> file) is
-divided into <em>tabulate_long_range</em> points.  Then at the start of
+range from 0 to long range cutoff (defined in the <I>ffield</I> file) is
+divided into <I>tabulate_long_range</I> points.  Then at the start of
 simulation, we fill in the entries of the long range interaction table
 by computing the energies and forces resulting from van der Waals and
 Coulomb interactions between every possible atom type pairs present in
 the input system.  During the simulation we consult to the long range
 interaction table to estimate the energy and forces between a pair of
 atoms. Linear interpolation is used for estimation. (default value =
-0)</p>
-<p>energy_update_freq: Denotes the frequency (in number of steps) of
-writes into the partial energies file. (default value = 0)</p>
-<p>nbrhood_cutoff: Denotes the near neighbors cutoff (in Angstroms)
-regarding the bonded interactions. (default value = 5.0)</p>
-<p>hbond_cutoff: Denotes the cutoff distance (in Angstroms) for hydrogen
-bond interactions.(default value = 7.5. Value of 0.0 turns off hydrogen</p>
-<blockquote>
-<div>bonds)</div></blockquote>
-<p>bond_graph_cutoff: is the threshold used in determining what is a
+0)
+</P>
+<P>energy_update_freq: Denotes the frequency (in number of steps) of
+writes into the partial energies file. (default value = 0)
+</P>
+<P>nbrhood_cutoff: Denotes the near neighbors cutoff (in Angstroms)
+regarding the bonded interactions. (default value = 5.0)
+</P>
+<P>hbond_cutoff: Denotes the cutoff distance (in Angstroms) for hydrogen
+bond interactions.(default value = 7.5. Value of 0.0 turns off hydrogen 
+		bonds)
+</P>
+<P>bond_graph_cutoff: is the threshold used in determining what is a
 physical bond, what is not. Bonds and angles reported in the
-trajectory file rely on this cutoff. (default value = 0.3)</p>
-<p>thb_cutoff: cutoff value for the strength of bonds to be considered in
-three body interactions. (default value = 0.001)</p>
-<p>thb_cutoff_sq: cutoff value for the strength of bond order products
-to be considered in three body interactions. (default value = 0.00001)</p>
-<p>write_freq: Frequency of writes into the trajectory file. (default
-value = 0)</p>
-<p>traj_title: Title of the trajectory - not the name of the trajectory
-file.</p>
-<p>atom_info: 1 means print only atomic positions + charge (default = 0)</p>
-<p>atom_forces: 1 adds net forces to atom lines in the trajectory file
-(default = 0)</p>
-<p>atom_velocities: 1 adds atomic velocities to atoms line (default = 0)</p>
-<p>bond_info: 1 prints bonds in the trajectory file (default = 0)</p>
-<p>angle_info: 1 prints angles in the trajectory file (default = 0)</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-mix, shift, table, and tail options.</p>
-<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files.  Thus, you
+trajectory file rely on this cutoff. (default value = 0.3)
+</P>
+<P>thb_cutoff: cutoff value for the strength of bonds to be considered in
+three body interactions. (default value = 0.001)
+</P>
+<P>thb_cutoff_sq: cutoff value for the strength of bond order products 
+to be considered in three body interactions. (default value = 0.00001)
+</P>
+<P>write_freq: Frequency of writes into the trajectory file. (default
+value = 0)
+</P>
+<P>traj_title: Title of the trajectory - not the name of the trajectory
+file.
+</P>
+<P>atom_info: 1 means print only atomic positions + charge (default = 0)
+</P>
+<P>atom_forces: 1 adds net forces to atom lines in the trajectory file
+(default = 0)
+</P>
+<P>atom_velocities: 1 adds atomic velocities to atoms line (default = 0)
+</P>
+<P>bond_info: 1 prints bonds in the trajectory file (default = 0)
+</P>
+<P>angle_info: 1 prints angles in the trajectory file (default = 0)
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+mix, shift, table, and tail options.
+</P>
+<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
+files</A>, since it is stored in potential files.  Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This pair style is part of the USER-REAXC package.  It is only enabled
-if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>The ReaxFF potential files provided with LAMMPS in the potentials
-directory are parameterized for real <a class="reference internal" href="units.html"><em>units</em></a>.  You can use
+script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This pair style is part of the USER-REAXC package.  It is only enabled
+if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>The ReaxFF potential files provided with LAMMPS in the potentials
+directory are parameterized for real <A HREF = "units.html">units</A>.  You can use
 the ReaxFF potential with any LAMMPS units, but you would need to
 create your own potential file with coefficients listed in the
-appropriate units if your simulation doesn&#8217;t use &#8220;real&#8221; units.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="fix_qeq_reax.html"><em>fix qeq/reax</em></a>, <a class="reference internal" href="fix_reax_bonds.html"><em>fix reax/c/bonds</em></a>, <a class="reference internal" href="fix_reaxc_species.html"><em>fix reax/c/species</em></a>, <a class="reference internal" href="pair_reax.html"><em>pair_style reax</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The keyword defaults are checkqeq = yes, lgvdw = no, safezone = 1.2,
-mincap = 50.</p>
-<hr class="docutils" />
-<p id="chenoweth-2008"><strong>(Chenoweth_2008)</strong> Chenoweth, van Duin and Goddard,
-Journal of Physical Chemistry A, 112, 1040-1053 (2008).</p>
-<p id="aktulga">(Aktulga) Aktulga, Fogarty, Pandit, Grama, Parallel Computing, 38,
-245-259 (2012).</p>
-<p id="liu-2011"><strong>(Liu)</strong> L. Liu, Y. Liu, S. V. Zybin, H. Sun and W. A. Goddard, Journal
-of Physical Chemistry A, 115, 11016-11022 (2011).</p>
-</div>
-</div>
+appropriate units if your simulation doesn't use "real" units.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "fix_qeq_reax.html">fix qeq/reax</A>, <A HREF = "fix_reax_bonds.html">fix
+reax/c/bonds</A>, <A HREF = "fix_reaxc_species.html">fix
+reax/c/species</A>, <A HREF = "pair_reax.html">pair_style
+reax</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The keyword defaults are checkqeq = yes, lgvdw = no, safezone = 1.2,
+mincap = 50.
+</P>
+<HR>
 
+<A NAME = "Chenoweth_2008"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Chenoweth_2008)</B> Chenoweth, van Duin and Goddard, 
+Journal of Physical Chemistry A, 112, 1040-1053 (2008).
+</P>
+<A NAME = "Aktulga"></A>
 
-  <hr/>
+<P>(Aktulga) Aktulga, Fogarty, Pandit, Grama, Parallel Computing, 38,
+245-259 (2012).
+</P>
+<A NAME = "Liu_2011"></A>
 
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+<P><B>(Liu)</B> L. Liu, Y. Liu, S. V. Zybin, H. Sun and W. A. Goddard, Journal
+of Physical Chemistry A, 115, 11016-11022 (2011).
+</P>
+</HTML>
diff --git a/doc/pair_resquared.html b/doc/pair_resquared.html
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-  <div class="section" id="pair-style-resquared-command">
-<span id="index-0"></span><h1>pair_style resquared command<a class="headerlink" href="#pair-style-resquared-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-resquared-gpu-command">
-<h1>pair_style resquared/gpu command<a class="headerlink" href="#pair-style-resquared-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-resquared-omp-command">
-<h1>pair_style resquared/omp command<a class="headerlink" href="#pair-style-resquared-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style resquared cutoff
-</pre></div>
-</div>
-<ul class="simple">
-<li>cutoff = global cutoff for interactions (distance units)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style resquared 10.0
-pair_coeff * * 1.0 1.0 1.7 3.4 3.4 1.0 1.0 1.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>resquared</em> computes the RE-squared anisotropic interaction
-<a class="reference internal" href="#everaers"><span>(Everaers)</span></a>, <a class="reference internal" href="#babadi"><span>(Babadi)</span></a> between pairs of
+
+
+<HR>
+
+<H3>pair_style resquared command 
+</H3>
+<H3>pair_style resquared/gpu command 
+</H3>
+<H3>pair_style resquared/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style resquared cutoff 
+</PRE>
+<UL><LI>cutoff = global cutoff for interactions (distance units) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style resquared 10.0
+pair_coeff * * 1.0 1.0 1.7 3.4 3.4 1.0 1.0 1.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>resquared</I> computes the RE-squared anisotropic interaction
+<A HREF = "#Everaers">(Everaers)</A>, <A HREF = "#Babadi">(Babadi)</A> between pairs of
 ellipsoidal and/or spherical Lennard-Jones particles.  For ellipsoidal
 interactions, the potential considers the ellipsoid as being comprised
 of small spheres of size sigma.  LJ particles are a single sphere of
 size sigma.  The distinction is made to allow the pair style to make
-efficient calculations of ellipsoid/solvent interactions.</p>
-<p>Details for the equations used are given in the references below and
-in <a class="reference external" href="PDF/pair_resquared_extra.pdf">this supplementary document</a>.</p>
-<p>Use of this pair style requires the NVE, NVT, or NPT fixes with the
-<em>asphere</em> extension (e.g. <a class="reference internal" href="fix_nve_asphere.html"><em>fix nve/asphere</em></a>) in
-order to integrate particle rotation.  Additionally, <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a> should be used since it defines the
-rotational state and the size and shape of each ellipsoidal particle.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+efficient calculations of ellipsoid/solvent interactions.
+</P>
+<P>Details for the equations used are given in the references below and
+in <A HREF = "PDF/pair_resquared_extra.pdf">this supplementary document</A>.
+</P>
+<P>Use of this pair style requires the NVE, NVT, or NPT fixes with the
+<I>asphere</I> extension (e.g. <A HREF = "fix_nve_asphere.html">fix nve/asphere</A>) in
+order to integrate particle rotation.  Additionally, <A HREF = "atom_style.html">atom_style
+ellipsoid</A> should be used since it defines the
+rotational state and the size and shape of each ellipsoidal particle.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands:</p>
-<ul class="simple">
-<li>A12 = Energy Prefactor/Hamaker constant (energy units)</li>
-<li>sigma = atomic interaction diameter (distance units)</li>
-<li>epsilon_i_a = relative well depth of type I for side-to-side interactions</li>
-<li>epsilon_i_b = relative well depth of type I for face-to-face interactions</li>
-<li>epsilon_i_c = relative well depth of type I for end-to-end interactions</li>
-<li>epsilon_j_a = relative well depth of type J for side-to-side interactions</li>
-<li>epsilon_j_b = relative well depth of type J for face-to-face interactions</li>
-<li>epsilon_j_c = relative well depth of type J for end-to-end interactions</li>
-<li>cutoff (distance units)</li>
-</ul>
-<p>The parameters used depend on the type of the interacting particles,
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands:
+</P>
+<UL><LI>A12 = Energy Prefactor/Hamaker constant (energy units)
+<LI>sigma = atomic interaction diameter (distance units)
+<LI>epsilon_i_a = relative well depth of type I for side-to-side interactions
+<LI>epsilon_i_b = relative well depth of type I for face-to-face interactions
+<LI>epsilon_i_c = relative well depth of type I for end-to-end interactions
+<LI>epsilon_j_a = relative well depth of type J for side-to-side interactions
+<LI>epsilon_j_b = relative well depth of type J for face-to-face interactions
+<LI>epsilon_j_c = relative well depth of type J for end-to-end interactions
+<LI>cutoff (distance units) 
+</UL>
+<P>The parameters used depend on the type of the interacting particles,
 i.e. ellipsoids or LJ spheres.  The type of a particle is determined
 by the diameters specified for its 3 shape paramters.  If all 3 shape
 parameters = 0.0, then the particle is treated as an LJ sphere.  The
 epsilon_i_* or epsilon_j_* parameters are ignored for LJ spheres.  If
-the 3 shape paraemters are &gt; 0.0, then the particle is treated as an
-ellipsoid (even if the 3 parameters are equal to each other).</p>
-<p>A12 specifies the energy prefactor which depends on the types of the
-two interacting particles.</p>
-<p>For ellipsoid/ellipsoid interactions, the interaction is computed by
+the 3 shape paraemters are > 0.0, then the particle is treated as an
+ellipsoid (even if the 3 parameters are equal to each other).
+</P>
+<P>A12 specifies the energy prefactor which depends on the types of the
+two interacting particles.
+</P>
+<P>For ellipsoid/ellipsoid interactions, the interaction is computed by
 the formulas in the supplementary docuement referenced above.  A12 is
-the Hamaker constant as described in <a class="reference internal" href="#everaers"><span>(Everaers)</span></a>. In LJ
-units:</p>
-<img alt="_images/pair_resquared.jpg" class="align-center" src="_images/pair_resquared.jpg" />
-<p>where rho gives the number density of the spherical particles
+the Hamaker constant as described in <A HREF = "#Everaers">(Everaers)</A>. In LJ
+units:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_resquared.jpg">
+</CENTER>
+<P>where rho gives the number density of the spherical particles
 composing the ellipsoids and epsilon_LJ determines the interaction
-strength of the spherical particles.</p>
-<p>For ellipsoid/LJ sphere interactions, the interaction is also computed
+strength of the spherical particles.
+</P>
+<P>For ellipsoid/LJ sphere interactions, the interaction is also computed
 by the formulas in the supplementary docuement referenced above.  A12
-has a modifed form (see <a class="reference external" href="PDF/pair_resquared_extra.pdf">here</a> for
-details):</p>
-<img alt="_images/pair_resquared2.jpg" class="align-center" src="_images/pair_resquared2.jpg" />
-<p>For ellipsoid/LJ sphere interactions, a correction to the distance-
+has a modifed form (see <A HREF = "PDF/pair_resquared_extra.pdf">here</A> for
+details):
+</P>
+<CENTER><IMG SRC = "Eqs/pair_resquared2.jpg">
+</CENTER>
+<P>For ellipsoid/LJ sphere interactions, a correction to the distance-
 of-closest approach equation has been implemented to reduce the error
-from two particles of disparate sizes; see <a class="reference external" href="PDF/pair_resquared_extra.pdf">this supplementary document</a>.</p>
-<p>For LJ sphere/LJ sphere interactions, the interaction is computed
+from two particles of disparate sizes; see <A HREF = "PDF/pair_resquared_extra.pdf">this supplementary
+document</A>.
+</P>
+<P>For LJ sphere/LJ sphere interactions, the interaction is computed
 using the standard Lennard-Jones formula, which is much cheaper to
 compute than the ellipsoidal formulas.  A12 is used as epsilon in the
-standard LJ formula:</p>
-<img alt="_images/pair_resquared3.jpg" class="align-center" src="_images/pair_resquared3.jpg" />
-<p>and the specified <em>sigma</em> is used as the sigma in the standard LJ
-formula.</p>
-<p>When one of both of the interacting particles are ellipsoids, then
-<em>sigma</em> specifies the diameter of the continuous distribution of
+standard LJ formula:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_resquared3.jpg">
+</CENTER>
+<P>and the specified <I>sigma</I> is used as the sigma in the standard LJ
+formula.
+</P>
+<P>When one of both of the interacting particles are ellipsoids, then
+<I>sigma</I> specifies the diameter of the continuous distribution of
 constituent particles within each ellipsoid used to model the
 RE-squared potential.  Note that this is a different meaning for
-<em>sigma</em> than the <a class="reference internal" href="pair_gayberne.html"><em>pair_style gayberne</em></a> potential
-uses.</p>
-<p>The epsilon_i and epsilon_j coefficients are defined for atom types,
+<I>sigma</I> than the <A HREF = "pair_gayberne.html">pair_style gayberne</A> potential
+uses.
+</P>
+<P>The epsilon_i and epsilon_j coefficients are defined for atom types,
 not for pairs of atom types.  Thus, in a series of pair_coeff
-commands, they only need to be specified once for each atom type.</p>
-<p>Specifically, if any of epsilon_i_a, epsilon_i_b, epsilon_i_c are
+commands, they only need to be specified once for each atom type.
+</P>
+<P>Specifically, if any of epsilon_i_a, epsilon_i_b, epsilon_i_c are
 non-zero, the three values are assigned to atom type I.  If all the
 epsilon_i values are zero, they are ignored.  If any of epsilon_j_a,
 epsilon_j_b, epsilon_j_c are non-zero, the three values are assigned
 to atom type J.  If all three epsilon_i values are zero, they are
 ignored.  Thus the typical way to define the epsilon_i and epsilon_j
-coefficients is to list their values in &#8220;pair_coeff I J&#8221; commands when
+coefficients is to list their values in "pair_coeff I J" commands when
 I = J, but set them to 0.0 when I != J.  If you do list them when I !=
 J, you should insure they are consistent with their values in other
-pair_coeff commands.</p>
-<p>Note that if this potential is being used as a sub-style of
-<a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a>, and there is no &#8220;pair_coeff I I&#8221;
+pair_coeff commands.
+</P>
+<P>Note that if this potential is being used as a sub-style of
+<A HREF = "pair_hybrid.html">pair_style hybrid</A>, and there is no "pair_coeff I I"
 setting made for RE-squared for a particular type I (because I-I
 interactions are computed by another hybrid pair potential), then you
 still need to insure the epsilon a,b,c coefficients are assigned to
-that type in a &#8220;pair_coeff I J&#8221; command.</p>
-<p>For large uniform molecules it has been shown that the epsilon_*_*
+that type in a "pair_coeff I J" command.
+</P>
+<P>For large uniform molecules it has been shown that the epsilon_*_*
 energy parameters are approximately representable in terms of local
-contact curvatures <a class="reference internal" href="#everaers"><span>(Everaers)</span></a>:</p>
-<img alt="_images/pair_resquared4.jpg" class="align-center" src="_images/pair_resquared4.jpg" />
-<p>where a, b, and c give the particle diameters.</p>
-<p>The last coefficient is optional.  If not specified, the global cutoff
-specified in the pair_style command is used.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+contact curvatures <A HREF = "#Everaers">(Everaers)</A>:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_resquared4.jpg">
+</CENTER>
+<P>where a, b, and c give the particle diameters.
+</P>
+<P>The last coefficient is optional.  If not specified, the global cutoff
+specified in the pair_style command is used.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distance can be mixed, but only for sphere pairs.  The
-default mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command for
+default mix value is <I>geometric</I>.  See the "pair_modify" command for
 details.  Other type pairs cannot be mixed, due to the different
 meanings of the energy prefactors used to calculate the interactions
 and the implicit dependence of the ellipsoid-sphere interaction on the
 equation for the Hamaker constant presented here.  Mixing of sigma and
 epsilon followed by calculation of the energy prefactors using the
-equations above is recommended.</p>
-<p>This pair styles supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
+equations above is recommended.
+</P>
+<P>This pair styles supports the <A HREF = "pair_modify.html">pair_modify</A> shift
 option for the energy of the Lennard-Jones portion of the pair
 interaction, but only for sphere-sphere interactions.  There is no
 shifting performed for ellipsoidal interactions due to the anisotropic
-dependence of the interaction.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
-for this pair style.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+dependence of the interaction.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
+for this pair style.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
 tail option for adding long-range tail corrections to energy and
-pressure.</p>
-<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords of the <a class="reference internal" href="run_style.html"><em>run_style command</em></a>.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This style is part of the ASPHERE package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>This pair style requires that atoms be ellipsoids as defined by the
-<a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a> command.</p>
-<p>Particles acted on by the potential can be finite-size aspherical or
+pressure.
+</P>
+<P>This pair style writes its information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords of the <A HREF = "run_style.html">run_style
+command</A>.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>This style is part of the ASPHERE package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>This pair style requires that atoms be ellipsoids as defined by the
+<A HREF = "atom_style.html">atom_style ellipsoid</A> command.
+</P>
+<P>Particles acted on by the potential can be finite-size aspherical or
 spherical particles, or point particles.  Spherical particles have all
 3 of their shape parameters equal to each other.  Point particles have
-all 3 of their shape parameters equal to 0.0.</p>
-<p>The distance-of-closest-approach approximation used by LAMMPS becomes
-less accurate when high-aspect ratio ellipsoids are used.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="fix_nve_asphere.html"><em>fix nve/asphere</em></a>,
-<a class="reference internal" href="compute_temp_asphere.html"><em>compute temp/asphere</em></a>, <a class="reference internal" href="pair_gayberne.html"><em>pair_style gayberne</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="everaers"><strong>(Everaers)</strong> Everaers and Ejtehadi, Phys Rev E, 67, 041710 (2003).</p>
-<p id="babadi"><strong>(Berardi)</strong> Babadi, Ejtehadi, Everaers, J Comp Phys, 219, 770-779 (2006).</p>
-</div>
-</div>
+all 3 of their shape parameters equal to 0.0.
+</P>
+<P>The distance-of-closest-approach approximation used by LAMMPS becomes 
+less accurate when high-aspect ratio ellipsoids are used.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "fix_nve_asphere.html">fix nve/asphere</A>,
+<A HREF = "compute_temp_asphere.html">compute temp/asphere</A>, <A HREF = "pair_gayberne.html">pair_style
+gayberne</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Everaers"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Everaers)</B> Everaers and Ejtehadi, Phys Rev E, 67, 041710 (2003).
+</P>
+<A NAME = "Babadi"></A>
 
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
-</footer>
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-        </div>
-      </div>
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-
-  </div>
-  
-
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-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
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-    <script type="text/javascript" src="_static/js/theme.js"></script>
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\ No newline at end of file
+<P><B>(Berardi)</B> Babadi, Ejtehadi, Everaers, J Comp Phys, 219, 770-779 (2006).
+</P>
+</HTML>
diff --git a/doc/pair_sdk.html b/doc/pair_sdk.html
index f19f5f1878..edfb1d2202 100644
--- a/doc/pair_sdk.html
+++ b/doc/pair_sdk.html
@@ -1,329 +1,169 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="pair-style-lj-sdk-command">
-<span id="index-0"></span><h1>pair_style lj/sdk command<a class="headerlink" href="#pair-style-lj-sdk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-sdk-gpu-command">
-<h1>pair_style lj/sdk/gpu command<a class="headerlink" href="#pair-style-lj-sdk-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-sdk-kk-command">
-<h1>pair_style lj/sdk/kk command<a class="headerlink" href="#pair-style-lj-sdk-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-sdk-omp-command">
-<h1>pair_style lj/sdk/omp command<a class="headerlink" href="#pair-style-lj-sdk-omp-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-sdk-coul-long-command">
-<h1>pair_style lj/sdk/coul/long command<a class="headerlink" href="#pair-style-lj-sdk-coul-long-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-sdk-coul-long-gpu-command">
-<h1>pair_style lj/sdk/coul/long/gpu command<a class="headerlink" href="#pair-style-lj-sdk-coul-long-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-lj-sdk-coul-long-omp-command">
-<h1>pair_style lj/sdk/coul/long/omp command<a class="headerlink" href="#pair-style-lj-sdk-coul-long-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style style args
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>lj/sdk</em> or <em>lj/sdk/coul/long</em></li>
-<li>args = list of arguments for a particular style</li>
-</ul>
-<pre class="literal-block">
-<em>lj/sdk</em> args = cutoff
+
+
+<HR>
+
+<H3>pair_style lj/sdk command 
+</H3>
+<H3>pair_style lj/sdk/gpu command 
+</H3>
+<H3>pair_style lj/sdk/kk command 
+</H3>
+<H3>pair_style lj/sdk/omp command 
+</H3>
+<H3>pair_style lj/sdk/coul/long command 
+</H3>
+<H3>pair_style lj/sdk/coul/long/gpu command 
+</H3>
+<H3>pair_style lj/sdk/coul/long/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style style args 
+</PRE>
+<UL><LI>style = <I>lj/sdk</I> or <I>lj/sdk/coul/long</I>
+<LI>args = list of arguments for a particular style 
+</UL>
+<PRE>  <I>lj/sdk</I> args = cutoff
     cutoff = global cutoff for Lennard Jones interactions (distance units)
-  <em>lj/sdk/coul/long</em> args = cutoff (cutoff2)
+  <I>lj/sdk/coul/long</I> args = cutoff (cutoff2)
     cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/sdk 2.5
-pair_coeff 1 1 lj12_6 1 1.1 2.8
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/sdk/coul/long 10.0
+    cutoff2 = global cutoff for Coulombic (optional) (distance units) 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style lj/sdk 2.5
+pair_coeff 1 1 lj12_6 1 1.1 2.8 
+</PRE>
+<PRE>pair_style lj/sdk/coul/long 10.0
 pair_style lj/sdk/coul/long 10.0 12.0
-pair_coeff 1 1 lj9_6 100.0 3.5 12.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>lj/sdk</em> styles compute a 9/6, 12/4, or 12/6 Lennard-Jones potential,
-given by</p>
-<img alt="_images/pair_cmm.jpg" class="align-center" src="_images/pair_cmm.jpg" />
-<p>as required for the SDK Coarse-grained MD parametrization discussed in
-<a class="reference internal" href="#shinoda"><span>(Shinoda)</span></a> and <a class="reference internal" href="#devane"><span>(DeVane)</span></a>.  Rc is the cutoff.</p>
-<p>Style <em>lj/sdk/coul/long</em> computes the adds Coulombic interactions
-with an additional damping factor applied so it can be used in
-conjunction with the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command and
-its <em>ewald</em> or <em>pppm</em> or <em>pppm/cg</em> option.  The Coulombic cutoff
+pair_coeff 1 1 lj9_6 100.0 3.5 12.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>lj/sdk</I> styles compute a 9/6, 12/4, or 12/6 Lennard-Jones potential,
+given by
+</P>
+<CENTER><IMG SRC = "Eqs/pair_cmm.jpg">
+</CENTER>
+<P>as required for the SDK Coarse-grained MD parametrization discussed in
+<A HREF = "#Shinoda">(Shinoda)</A> and <A HREF = "#DeVane">(DeVane)</A>.  Rc is the cutoff.
+</P>
+<P>Style <I>lj/sdk/coul/long</I> computes the adds Coulombic interactions 
+with an additional damping factor applied so it can be used in 
+conjunction with the <A HREF = "kspace_style.html">kspace_style</A> command and
+its <I>ewald</I> or <I>pppm</I> or <I>pppm/cg</I> option.  The Coulombic cutoff
 specified for this style means that pairwise interactions within
 this distance are computed directly; interactions outside that
-distance are computed in reciprocal space.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+distance are computed in reciprocal space.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands, or by mixing as described below:</p>
-<ul class="simple">
-<li>cg_type (lj9_6, lj12_4, or lj12_6)</li>
-<li>epsilon (energy units)</li>
-<li>sigma (distance units)</li>
-<li>cutoff1 (distance units)</li>
-</ul>
-<p>Note that sigma is defined in the LJ formula as the zero-crossing
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands, or by mixing as described below:
+</P>
+<UL><LI>cg_type (lj9_6, lj12_4, or lj12_6)
+<LI>epsilon (energy units)
+<LI>sigma (distance units)
+<LI>cutoff1 (distance units) 
+</UL>
+<P>Note that sigma is defined in the LJ formula as the zero-crossing
 distance for the potential, not as the energy minimum. The prefactors
-are chosen so that the potential minimum is at -epsilon.</p>
-<p>The latter 2 coefficients are optional.  If not specified, the global
+are chosen so that the potential minimum is at -epsilon.
+</P>
+<P>The latter 2 coefficients are optional.  If not specified, the global
 LJ and Coulombic cutoffs specified in the pair_style command are used.
 If only one cutoff is specified, it is used as the cutoff for both LJ
 and Coulombic interactions for this type pair.  If both coefficients
 are specified, they are used as the LJ and Coulombic cutoffs for this
-type pair.</p>
-<p>For <em>lj/sdk/coul/long</em> only the LJ cutoff can be specified since a
+type pair.
+</P>
+<P>For <I>lj/sdk/coul/long</I> only the LJ cutoff can be specified since a
 Coulombic cutoff cannot be specified for an individual I,J type pair.
 All type pairs use the same global Coulombic cutoff specified in the
-pair_style command.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em> or <em>opt</em> suffix are
+pair_style command.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I> or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP, and OPT packages respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, and rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
-and cutoff distance for all of the lj/sdk pair styles <em>cannot</em> be mixed,
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, and rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+and cutoff distance for all of the lj/sdk pair styles <I>cannot</I> be mixed,
 since different pairs may have different exponents. So all parameters
-for all pairs have to be specified explicitly through the &#8220;pair_coeff&#8221;
+for all pairs have to be specified explicitly through the "pair_coeff"
 command. Defining then in a data file is also not supported, due to
-limitations of that file format.</p>
-<p>All of the lj/sdk pair styles support the
-<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option for the energy of the
-Lennard-Jones portion of the pair interaction.</p>
-<p>The <em>lj/sdk/coul/long</em> pair styles support the
-<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option since they can tabulate
-the short-range portion of the long-range Coulombic interaction.</p>
-<p>All of the lj/sdk pair styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do
-not need to be specified in an input script that reads a restart file.</p>
-<p>The lj/sdk and lj/cut/coul/long pair styles do not support
-the use of the <em>inner</em>, <em>middle</em>, and <em>outer</em> keywords of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>All of the lj/sdk pair styles are part of the USER-CG-CMM package.
-The <em>lj/sdk/coul/long</em> style also requires the KSPACE package to be
+limitations of that file format.
+</P>
+<P>All of the lj/sdk pair styles support the
+<A HREF = "pair_modify.html">pair_modify</A> shift option for the energy of the
+Lennard-Jones portion of the pair interaction.
+</P>
+<P>The <I>lj/sdk/coul/long</I> pair styles support the
+<A HREF = "pair_modify.html">pair_modify</A> table option since they can tabulate
+the short-range portion of the long-range Coulombic interaction.
+</P>
+<P>All of the lj/sdk pair styles write their information to <A HREF = "restart.html">binary
+restart files</A>, so pair_style and pair_coeff commands do
+not need to be specified in an input script that reads a restart file.
+</P>
+<P>The lj/sdk and lj/cut/coul/long pair styles do not support 
+the use of the <I>inner</I>, <I>middle</I>, and <I>outer</I> keywords of the <A HREF = "run_style.html">run_style
+respa</A> command.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>All of the lj/sdk pair styles are part of the USER-CG-CMM package.
+The <I>lj/sdk/coul/long</I> style also requires the KSPACE package to be
 built (which is enabled by default).  They are only enabled if LAMMPS
-was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="angle_sdk.html"><em>angle_style sdk</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="shinoda"><strong>(Shinoda)</strong> Shinoda, DeVane, Klein, Mol Sim, 33, 27 (2007).</p>
-<p id="devane"><strong>(DeVane)</strong>  Shinoda, DeVane, Klein, Soft Matter, 4, 2453-2462 (2008).</p>
-</div>
-</div>
+was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "angle_sdk.html">angle_style sdk</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Shinoda"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Shinoda)</B> Shinoda, DeVane, Klein, Mol Sim, 33, 27 (2007).
+</P>
+<A NAME = "DeVane"></A>
 
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
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+<P><B>(DeVane)</B>  Shinoda, DeVane, Klein, Soft Matter, 4, 2453-2462 (2008).
+</P>
+</HTML>
diff --git a/doc/pair_snap.html b/doc/pair_snap.html
index 271b854457..c5fb036e4e 100644
--- a/doc/pair_snap.html
+++ b/doc/pair_snap.html
@@ -1,353 +1,201 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="pair-style-snap-command">
-<span id="index-0"></span><h1>pair_style snap command<a class="headerlink" href="#pair-style-snap-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style snap
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style snap
-pair_coeff * * snap InP.snapcoeff In P InP.snapparam In In P P
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>snap</em> computes interactions
+
+
+<HR>
+
+<H3>pair_style snap command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style snap 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style snap
+pair_coeff * * snap InP.snapcoeff In P InP.snapparam In In P P 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>snap</I> computes interactions 
 using the spectral neighbor analysis potential (SNAP)
-<a class="reference internal" href="#thompson2014"><span>(Thompson)</span></a>. Like the GAP framework of Bartok et al.
-<a class="reference internal" href="#bartok2010"><span>(Bartok2010)</span></a>, <a class="reference internal" href="#bartok2013"><span>(Bartok2013)</span></a>
+<A HREF = "#Thompson2014">(Thompson)</A>. Like the GAP framework of Bartok et al.
+<A HREF = "#Bartok2010">(Bartok2010)</A>, <A HREF = "#Bartok2013">(Bartok2013)</A> 
 it uses bispectrum components
 to characterize the local neighborhood of each atom
 in a very general way. The mathematical definition of the
-bispectrum calculation used by SNAP is identical
-to that used of <a class="reference internal" href="compute_sna_atom.html"><em>compute sna/atom</em></a>.
+bispectrum calculation used by SNAP is identical 
+to that used of <A HREF = "compute_sna_atom.html">compute sna/atom</A>. 
 In SNAP, the total energy is decomposed into a sum over
-atom energies. The energy of atom <em>i</em> is
-expressed as a weighted sum over bispectrum components.</p>
-<img alt="_images/pair_snap.jpg" class="align-center" src="_images/pair_snap.jpg" />
-<p>where <em>B_k^i</em> is the <em>k</em>-th bispectrum component of atom <em>i</em>,
-and <em>beta_k^alpha_i</em> is the corresponding linear coefficient
-that depends on <em>alpha_i</em>, the SNAP element of atom <em>i</em>. The
+atom energies. The energy of atom <I>i</I> is 
+expressed as a weighted sum over bispectrum components.
+</P>
+<CENTER><IMG SRC = "Eqs/pair_snap.jpg">
+</CENTER>
+<P>where <I>B_k^i</I> is the <I>k</I>-th bispectrum component of atom <I>i</I>, 
+and <I>beta_k^alpha_i</I> is the corresponding linear coefficient 
+that depends on <I>alpha_i</I>, the SNAP element of atom <I>i</I>. The
 number of bispectrum components used and their definitions
-depend on the values of <em>twojmax</em> and <em>diagonalstyle</em>
+depend on the values of <I>twojmax</I> and <I>diagonalstyle</I>
 defined in the SNAP parameter file described below.
-The bispectrum calculation is described in more detail
-in <a class="reference internal" href="compute_sna_atom.html"><em>compute sna/atom</em></a>.</p>
-<p>Note that unlike for other potentials, cutoffs for SNAP potentials are
+The bispectrum calculation is described in more detail 
+in <A HREF = "compute_sna_atom.html">compute sna/atom</A>.
+</P>
+<P>Note that unlike for other potentials, cutoffs for SNAP potentials are
 not set in the pair_style or pair_coeff command; they are specified in
-the SNAP potential files themselves.</p>
-<p>Only a single pair_coeff command is used with the <em>snap</em> style which
+the SNAP potential files themselves.
+</P>
+<P>Only a single pair_coeff command is used with the <I>snap</I> style which
 specifies two SNAP files and the list SNAP element(s) to be
-extracted.
+extracted.  
 The SNAP elements are mapped to LAMMPS atom types by specifying
 N additional arguments after the 2nd filename in the pair_coeff
-command, where N is the number of LAMMPS atom types:</p>
-<ul class="simple">
-<li>SNAP element file</li>
-<li>Elem1, Elem2, ...</li>
-<li>SNAP parameter file</li>
-<li>N element names = mapping of SNAP elements to atom types</li>
-</ul>
-<p>As an example, if a LAMMPS indium phosphide simulation has 4 atoms
+command, where N is the number of LAMMPS atom types:
+</P>
+<UL><LI>SNAP element file
+<LI>Elem1, Elem2, ...
+<LI>SNAP parameter file
+<LI>N element names = mapping of SNAP elements to atom types 
+</UL>
+<P>As an example, if a LAMMPS indium phosphide simulation has 4 atoms 
 types, with the first two being indium and the 3rd and 4th being
-phophorous, the pair_coeff command would look like this:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * snap InP.snapcoeff In P InP.snapparam In In P P
-</pre></div>
-</div>
-<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
-The two filenames are for the element and parameter files, respectively.
-The &#8216;In&#8217; and &#8216;P&#8217; arguments (between the file names) are the two elements
-which will be extracted from the element file. The
-two trailing &#8216;In&#8217; arguments map LAMMPS atom types 1 and 2 to the
-SNAP &#8216;In&#8217; element. The two trailing &#8216;P&#8217; arguments map LAMMPS atom types
-3 and 4 to the SNAP &#8216;P&#8217; element.</p>
-<p>If a SNAP mapping value is
-specified as NULL, the mapping is not performed.
-This can be used when a <em>snap</em> potential is used as part of the
-<em>hybrid</em> pair style.  The NULL values are placeholders for atom types
-that will be used with other potentials.</p>
-<p>The name of the SNAP element file usually ends in the
-&#8221;.snapcoeff&#8221; extension. It may contain coefficients
+phophorous, the pair_coeff command would look like this:
+</P>
+<PRE>pair_coeff * * snap InP.snapcoeff In P InP.snapparam In In P P 
+</PRE>
+<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types. 
+The two filenames are for the element and parameter files, respectively. 
+The 'In' and 'P' arguments (between the file names) are the two elements 
+which will be extracted from the element file. The 
+two trailing 'In' arguments map LAMMPS atom types 1 and 2 to the 
+SNAP 'In' element. The two trailing 'P' arguments map LAMMPS atom types 
+3 and 4 to the SNAP 'P' element.
+</P>
+<P>If a SNAP mapping value is 
+specified as NULL, the mapping is not performed. 
+This can be used when a <I>snap</I> potential is used as part of the
+<I>hybrid</I> pair style.  The NULL values are placeholders for atom types
+that will be used with other potentials.
+</P>
+<P>The name of the SNAP element file usually ends in the 
+".snapcoeff" extension. It may contain coefficients 
 for many SNAP elements.
 Only those elements listed in the pair_coeff command are extracted.
-The name of the SNAP parameter file usually ends in the &#8221;.snapparam&#8221;
-extension. It contains a small number
-of parameters that define the overall form of the SNAP potential.
-See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways
-to specify the path for these files.</p>
-<p>Quite commonly,
+The name of the SNAP parameter file usually ends in the ".snapparam"
+extension. It contains a small number 
+of parameters that define the overall form of the SNAP potential. 
+See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
+to specify the path for these files. 
+</P>
+<P>Quite commonly,
 SNAP potentials are combined with one or more other LAMMPS pair styles
-using the <em>hybrid/overlay</em> pair style. As an example, the SNAP
-tantalum potential provided in the LAMMPS potentials directory
-combines the <em>snap</em> and <em>zbl</em> pair styles. It is invoked
-by the following commands:</p>
-<div class="highlight-python"><div class="highlight"><pre>variable zblcutinner equal 4
-     variable zblcutouter equal 4.8
-     variable zblz equal 73
-     pair_style hybrid/overlay &amp;
-     zbl ${zblcutinner} ${zblcutouter} snap
-     pair_coeff * * zbl 0.0
-     pair_coeff 1 1 zbl ${zblz}
-     pair_coeff * * snap ../potentials/Ta06A.snapcoeff Ta &amp;
-     ../potentials/Ta06A.snapparam Ta
-</pre></div>
-</div>
-<p>It is convenient to keep these commands in a separate file that can
-be inserted in any LAMMPS input script using the <a class="reference internal" href="include.html"><em>include</em></a>
-command.</p>
-<p>The top of the SNAP element file can contain any number of blank and comment
+using the <I>hybrid/overlay</I> pair style. As an example, the SNAP 
+tantalum potential provided in the LAMMPS potentials directory 
+combines the <I>snap</I> and <I>zbl</I> pair styles. It is invoked 
+by the following commands: 
+</P>
+<PRE>	variable zblcutinner equal 4
+	variable zblcutouter equal 4.8
+	variable zblz equal 73
+	pair_style hybrid/overlay &
+	zbl ${zblcutinner} ${zblcutouter} snap
+	pair_coeff * * zbl 0.0 
+	pair_coeff 1 1 zbl ${zblz}
+	pair_coeff * * snap ../potentials/Ta06A.snapcoeff Ta &
+	../potentials/Ta06A.snapparam Ta 
+</PRE>
+<P>It is convenient to keep these commands in a separate file that can
+be inserted in any LAMMPS input script using the <A HREF = "include.html">include</A>
+command.
+</P>
+<P>The top of the SNAP element file can contain any number of blank and comment 
 lines (start with #), but follows a strict
-format after that. The first non-blank non-comment
-line must contain two integers:</p>
-<ul class="simple">
-<li>nelem  = Number of elements</li>
-<li>ncoeff = Number of coefficients</li>
-</ul>
-<p>This is followed by one block for each of the <em>nelem</em> elements.
-The first line of each block contains three entries:</p>
-<ul class="simple">
-<li>Element symbol (text string)</li>
-<li>R = Element radius (distance units)</li>
-<li>w = Element weight (dimensionless)</li>
-</ul>
-<p>This line is followed by <em>ncoeff</em> coefficients, one per line.</p>
-<p>The SNAP parameter file can contain blank and comment lines (start
+format after that. The first non-blank non-comment 
+line must contain two integers:
+</P>
+<UL><LI>nelem  = Number of elements
+<LI>ncoeff = Number of coefficients 
+</UL>
+<P>This is followed by one block for each of the <I>nelem</I> elements. 
+The first line of each block contains three entries:
+</P>
+<UL><LI>Element symbol (text string)
+<LI>R = Element radius (distance units)
+<LI>w = Element weight (dimensionless) 
+</UL>
+<P>This line is followed by <I>ncoeff</I> coefficients, one per line.
+</P>
+<P>The SNAP parameter file can contain blank and comment lines (start
 with #) anywhere. Each non-blank non-comment line must contain one
-keyword/value pair. The required keywords are <em>rcutfac</em> and
-<em>twojmax</em>. Optional keywords are <em>rfac0</em>, <em>rmin0</em>, <em>diagonalstyle</em>,
-and <em>switchflag</em>.</p>
-<p>The default values for these keywords are</p>
-<ul class="simple">
-<li><em>rfac0</em> = 0.99363</li>
-<li><em>rmin0</em> = 0.0</li>
-<li><em>diagonalstyle</em> = 3</li>
-<li><em>switchflag</em> = 0</li>
-</ul>
-<p>Detailed definitions of these keywords are given on the <a class="reference internal" href="compute_sna_atom.html"><em>compute sna/atom</em></a> doc page.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, where types I and J correspond to
+keyword/value pair. The required keywords are <I>rcutfac</I> and
+<I>twojmax</I>. Optional keywords are <I>rfac0</I>, <I>rmin0</I>, <I>diagonalstyle</I>,
+and <I>switchflag</I>.
+</P>
+<P>The default values for these keywords are
+</P>
+<UL><LI><I>rfac0</I> = 0.99363
+<LI><I>rmin0</I> = 0.0
+<LI><I>diagonalstyle</I> = 3
+<LI><I>switchflag</I> = 0 
+</UL>
+<P>Detailed definitions of these keywords are given on the <A HREF = "compute_sna_atom.html">compute
+sna/atom</A> doc page.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, where types I and J correspond to
 two different element types, mixing is performed by LAMMPS with
 user-specifiable parameters as described above.  You never need to
-specify a pair_coeff command with I != J arguments for this style.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift, table, and tail options.</p>
-<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files.  Thus, you
+specify a pair_coeff command with I != J arguments for this style.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift, table, and tail options.
+</P>
+<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
+files</A>, since it is stored in potential files.  Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This style is part of the SNAP package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_sna_atom.html"><em>compute sna/atom</em></a>,
-<a class="reference internal" href="compute_sna_atom.html"><em>compute snad/atom</em></a>,
-<a class="reference internal" href="compute_sna_atom.html"><em>compute snav/atom</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="thompson2014"><strong>(Thompson)</strong> Thompson, Swiler, Trott, Foiles, Tucker, under review, preprint
-available at <a class="reference external" href="http://arxiv.org/abs/1409.3880">arXiv:1409.3880</a></p>
-<p id="bartok2010"><strong>(Bartok2010)</strong> Bartok, Payne, Risi, Csanyi, Phys Rev Lett, 104, 136403 (2010).</p>
-<p id="bartok2013"><strong>(Bartok2013)</strong> Bartok, Gillan, Manby, Csanyi, Phys Rev B 87, 184115 (2013).</p>
-</div>
-</div>
+script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
 
+<P><B>Restrictions:</B>
+</P>
+<P>This style is part of the SNAP package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_sna_atom.html">compute sna/atom</A>,
+<A HREF = "compute_sna_atom.html">compute snad/atom</A>,
+<A HREF = "compute_sna_atom.html">compute snav/atom</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
-           </div>
-          </div>
-          <footer>
-  
+<A NAME = "Thompson2014"></A>
 
-  <hr/>
+<P><B>(Thompson)</B> Thompson, Swiler, Trott, Foiles, Tucker, under review, preprint 
+available at <A HREF = "http://arxiv.org/abs/1409.3880">arXiv:1409.3880</A>
+</P>
+<A NAME = "Bartok2010"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+<P><B>(Bartok2010)</B> Bartok, Payne, Risi, Csanyi, Phys Rev Lett, 104, 136403 (2010).
+</P>
+<A NAME = "Bartok2013"></A>
 
-</footer>
-
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-      </div>
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-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
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-            COLLAPSE_INDEX:false,
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+<P><B>(Bartok2013)</B> Bartok, Gillan, Manby, Csanyi, Phys Rev B 87, 184115 (2013).
+</P>
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diff --git a/doc/pair_soft.html b/doc/pair_soft.html
index 2aa30db7d3..e99ddacd65 100644
--- a/doc/pair_soft.html
+++ b/doc/pair_soft.html
@@ -1,312 +1,143 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="pair-style-soft-command">
-<span id="index-0"></span><h1>pair_style soft command<a class="headerlink" href="#pair-style-soft-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-soft-gpu-command">
-<h1>pair_style soft/gpu command<a class="headerlink" href="#pair-style-soft-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-soft-omp-command">
-<h1>pair_style soft/omp command<a class="headerlink" href="#pair-style-soft-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style soft cutoff
-</pre></div>
-</div>
-<ul class="simple">
-<li>cutoff = global cutoff for soft interactions (distance units)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style soft 2.5
+
+
+<HR>
+
+<H3>pair_style soft command 
+</H3>
+<H3>pair_style soft/gpu command 
+</H3>
+<H3>pair_style soft/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style soft cutoff 
+</PRE>
+<UL><LI>cutoff = global cutoff for soft interactions (distance units) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style soft 2.5
 pair_coeff * * 10.0
-pair_coeff 1 1 10.0 3.0
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style soft 2.5
+pair_coeff 1 1 10.0 3.0 
+</PRE>
+<PRE>pair_style soft 2.5
 pair_coeff * * 0.0
 variable prefactor equal ramp(0,30)
-fix 1 all adapt 1 pair soft a * * v_prefactor
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>soft</em> computes pairwise interactions with the formula</p>
-<img alt="_images/pair_soft.jpg" class="align-center" src="_images/pair_soft.jpg" />
-<p>It is useful for pushing apart overlapping atoms, since it does not
+fix 1 all adapt 1 pair soft a * * v_prefactor 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>soft</I> computes pairwise interactions with the formula
+</P>
+<CENTER><IMG SRC = "Eqs/pair_soft.jpg">
+</CENTER>
+<P>It is useful for pushing apart overlapping atoms, since it does not
 blow up as r goes to 0.  A is a pre-factor that can be made to vary in
 time from the start to the end of the run (see discussion below),
 e.g. to start with a very soft potential and slowly harden the
-interactions over time.  Rc is the cutoff.  See the <a class="reference internal" href="fix_nve_limit.html"><em>fix nve/limit</em></a> command for another way to push apart
-overlapping atoms.</p>
-<p>The following coefficients must be defined for each pair of atom types
-via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples above,
+interactions over time.  Rc is the cutoff.  See the <A HREF = "fix_nve_limit.html">fix
+nve/limit</A> command for another way to push apart
+overlapping atoms.
+</P>
+<P>The following coefficients must be defined for each pair of atom types
+via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples above,
 or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands, or by mixing as described below:</p>
-<ul class="simple">
-<li>A (energy units)</li>
-<li>cutoff (distance units)</li>
-</ul>
-<p>The last coefficient is optional.  If not specified, the global soft
-cutoff is used.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The syntax for <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> with a
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands, or by mixing as described below:
+</P>
+<UL><LI>A (energy units)
+<LI>cutoff (distance units) 
+</UL>
+<P>The last coefficient is optional.  If not specified, the global soft
+cutoff is used.
+</P>
+<P>IMPORTANT NOTE: The syntax for <A HREF = "pair_coeff.html">pair_coeff</A> with a
 single A coeff is different in the current version of LAMMPS than in
 older versions which took two values, Astart and Astop, to ramp
 between them.  This functionality is now available in a more general
-form through the <a class="reference internal" href="fix_adapt.html"><em>fix adapt</em></a> command, as explained
+form through the <A HREF = "fix_adapt.html">fix adapt</A> command, as explained
 below.  Note that if you use an old input script and specify Astart
 and Astop without a cutoff, then LAMMPS will interpret that as A and a
-cutoff, which is probabably not what you want.</p>
-</div>
-<p>The <a class="reference internal" href="fix_adapt.html"><em>fix adapt</em></a> command can be used to vary A for one
+cutoff, which is probabably not what you want.
+</P>
+<P>The <A HREF = "fix_adapt.html">fix adapt</A> command can be used to vary A for one
 or more pair types over the course of a simulation, in which case
 pair_coeff settings for A must still be specified, but will be
 overridden.  For example these commands will vary the prefactor A for
 all pairwise interactions from 0.0 at the beginning to 30.0 at the end
-of a run:</p>
-<div class="highlight-python"><div class="highlight"><pre>variable prefactor equal ramp(0,30)
-fix 1 all adapt 1 pair soft a * * v_prefactor
-</pre></div>
-</div>
-<p>Note that a formula defined by an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a>
+of a run:
+</P>
+<PRE>variable prefactor equal ramp(0,30)
+fix 1 all adapt 1 pair soft a * * v_prefactor 
+</PRE>
+<P>Note that a formula defined by an <A HREF = "variable.html">equal-style variable</A>
 can use the current timestep, elapsed time in the current run, elapsed
 time since the beginning of a series of runs, as well as access other
-variables.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+variables.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the A coefficient and cutoff
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the A coefficient and cutoff
 distance for this pair style can be mixed.  A is always mixed via a
-<em>geometric</em> rule.  The cutoff is mixed according to the pair_modify
-mix value.  The default mix value is <em>geometric</em>.  See the
-&#8220;pair_modify&#8221; command for details.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift option, since the pair interaction goes to 0.0 at the cutoff.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table and tail options are not
-relevant for this pair style.</p>
-<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="fix_nve_limit.html"><em>fix nve/limit</em></a>, <a class="reference internal" href="fix_adapt.html"><em>fix adapt</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+<I>geometric</I> rule.  The cutoff is mixed according to the pair_modify
+mix value.  The default mix value is <I>geometric</I>.  See the
+"pair_modify" command for details.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift option, since the pair interaction goes to 0.0 at the cutoff.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> table and tail options are not
+relevant for this pair style.
+</P>
+<P>This pair style writes its information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
 
-
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-          </div>
-          <footer>
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-    <p>
-        &copy; Copyright .
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-
-</body>
-</html>
\ No newline at end of file
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "fix_nve_limit.html">fix nve/limit</A>, <A HREF = "fix_adapt.html">fix
+adapt</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/pair_sph_heatconduction.html b/doc/pair_sph_heatconduction.html
index 68da3c2623..570a324b87 100644
--- a/doc/pair_sph_heatconduction.html
+++ b/doc/pair_sph_heatconduction.html
@@ -1,240 +1,68 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
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-              <ul>
-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-            
-  <div class="section" id="pair-style-sph-heatconduction-command">
-<span id="index-0"></span><h1>pair_style sph/heatconduction command<a class="headerlink" href="#pair-style-sph-heatconduction-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style sph/heatconduction
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style sph/heatconduction
-pair_coeff * * 1.0 2.4
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The sph/heatconduction style computes heat transport between SPH particles.
-The transport model is the diffusion euqation for the internal energy.</p>
-<p>See <a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</a> to using SPH in
-LAMMPS.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
-above.</p>
-<ul class="simple">
-<li>D diffusion coefficient (length^2/time units)</li>
-<li>h kernel function cutoff (distance units)</li>
-</ul>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>This style does not support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.</p>
-<p>This style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift, table, and tail options.</p>
-<p>This style does not write information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Thus, you need to re-specify the pair_style and
-pair_coeff commands in an input script that reads a restart file.</p>
-<p>This style can only be used via the <em>pair</em> keyword of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the <em>inner</em>,
-<em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This pair style is part of the USER-SPH package.  It is only enabled
-if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, pair_sph/rhosum</p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
 
 
-           </div>
-          </div>
-          <footer>
-  
+<HR>
 
-  <hr/>
+<H3>pair_style sph/heatconduction command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style sph/heatconduction 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style sph/heatconduction
+pair_coeff * * 1.0 2.4 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The sph/heatconduction style computes heat transport between SPH particles.
+The transport model is the diffusion euqation for the internal energy.
+</P>
+<P>See <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</A> to using SPH in
+LAMMPS.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+above.
+</P>
+<UL><LI>D diffusion coefficient (length^2/time units)
+<LI>h kernel function cutoff (distance units) 
+</UL>
+<HR>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-
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-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
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-        };
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-</html>
\ No newline at end of file
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>This style does not support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.
+</P>
+<P>This style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift, table, and tail options.
+</P>
+<P>This style does not write information to <A HREF = "restart.html">binary restart
+files</A>.  Thus, you need to re-specify the pair_style and
+pair_coeff commands in an input script that reads a restart file.
+</P>
+<P>This style can only be used via the <I>pair</I> keyword of the <A HREF = "run_style.html">run_style
+respa</A> command.  It does not support the <I>inner</I>,
+<I>middle</I>, <I>outer</I> keywords.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This pair style is part of the USER-SPH package.  It is only enabled
+if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, pair_sph/rhosum
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/pair_sph_idealgas.html b/doc/pair_sph_idealgas.html
index 6b73170101..4d45b2959c 100644
--- a/doc/pair_sph_idealgas.html
+++ b/doc/pair_sph_idealgas.html
@@ -1,248 +1,82 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="pair-style-sph-idealgas-command">
-<span id="index-0"></span><h1>pair_style sph/idealgas command<a class="headerlink" href="#pair-style-sph-idealgas-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style sph/idealgas
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style sph/idealgas
-pair_coeff * * 1.0 2.4
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The sph/idealgas style computes pressure forces between particles
-according to the ideal gas equation of state:</p>
-<img alt="_images/pair_sph_ideal.jpg" class="align-center" src="_images/pair_sph_ideal.jpg" />
-<p>where gamma = 1.4 is the heat capacity ratio, rho is the local
+
+
+<HR>
+
+<H3>pair_style sph/idealgas command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style sph/idealgas 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style sph/idealgas
+pair_coeff * * 1.0 2.4 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The sph/idealgas style computes pressure forces between particles
+according to the ideal gas equation of state:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_sph_ideal.jpg">
+</CENTER>
+<P>where gamma = 1.4 is the heat capacity ratio, rho is the local
 density, and e is the internal energy per unit mass.  This pair style
-also computes Monaghan&#8217;s artificial viscosity to prevent particles
-from interpentrating <a class="reference internal" href="pair_sph_taitwater.html#monoghan"><span>(Monaghan)</span></a>.</p>
-<p>See <a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</a> to using SPH in
-LAMMPS.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
-above.</p>
-<ul class="simple">
-<li>nu artificial viscosity (no units)</li>
-<li>h kernel function cutoff (distance units)</li>
-</ul>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>This style does not support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.</p>
-<p>This style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift, table, and tail options.</p>
-<p>This style does not write information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Thus, you need to re-specify the pair_style and
-pair_coeff commands in an input script that reads a restart file.</p>
-<p>This style can only be used via the <em>pair</em> keyword of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the <em>inner</em>,
-<em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This pair style is part of the USER-SPH package.  It is only enabled
-if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, pair_sph/rhosum</p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="monoghan"><strong>(Monaghan)</strong> Monaghan and Gingold, Journal of Computational Physics,
-52, 374-389 (1983).</p>
-</div>
-</div>
+also computes Monaghan's artificial viscosity to prevent particles
+from interpentrating <A HREF = "#Monoghan">(Monaghan)</A>.
+</P>
+<P>See <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</A> to using SPH in
+LAMMPS.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+above.
+</P>
+<UL><LI>nu artificial viscosity (no units)
+<LI>h kernel function cutoff (distance units) 
+</UL>
+<HR>
 
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>This style does not support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.
+</P>
+<P>This style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift, table, and tail options.
+</P>
+<P>This style does not write information to <A HREF = "restart.html">binary restart
+files</A>.  Thus, you need to re-specify the pair_style and
+pair_coeff commands in an input script that reads a restart file.
+</P>
+<P>This style can only be used via the <I>pair</I> keyword of the <A HREF = "run_style.html">run_style
+respa</A> command.  It does not support the <I>inner</I>,
+<I>middle</I>, <I>outer</I> keywords.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This pair style is part of the USER-SPH package.  It is only enabled
+if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, pair_sph/rhosum
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
-           </div>
-          </div>
-          <footer>
-  
+<A NAME = "Monoghan"></A>
 
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
-</footer>
-
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
-      <script type="text/javascript" src="_static/doctools.js"></script>
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\ No newline at end of file
+<P><B>(Monaghan)</B> Monaghan and Gingold, Journal of Computational Physics,
+52, 374-389 (1983).
+</P>
+</HTML>
diff --git a/doc/pair_sph_lj.html b/doc/pair_sph_lj.html
index 4082a6c592..60cbdc67c8 100644
--- a/doc/pair_sph_lj.html
+++ b/doc/pair_sph_lj.html
@@ -1,250 +1,86 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="pair-style-sph-lj-command">
-<span id="index-0"></span><h1>pair_style sph/lj command<a class="headerlink" href="#pair-style-sph-lj-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style sph/lj
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style sph/lj
-pair_coeff * * 1.0 2.4
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The sph/lj style computes pressure forces between particles according
+
+
+<HR>
+
+<H3>pair_style sph/lj command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style sph/lj 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style sph/lj
+pair_coeff * * 1.0 2.4 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The sph/lj style computes pressure forces between particles according
 to the Lennard-Jones equation of state, which is computed according to
-Ree&#8217;s 1980 polynomial fit <a class="reference internal" href="#ree"><span>(Ree)</span></a>. The Lennard-Jones parameters
+Ree's 1980 polynomial fit <A HREF = "#Ree">(Ree)</A>. The Lennard-Jones parameters
 epsilon and sigma are set to unity.  This pair style also computes
-Monaghan&#8217;s artificial viscosity to prevent particles from
-interpentrating <a class="reference internal" href="pair_sph_taitwater.html#monoghan"><span>(Monaghan)</span></a>.</p>
-<p>See <a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</a> to using SPH in
-LAMMPS.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
-above.</p>
-<ul class="simple">
-<li>nu artificial viscosity (no units)</li>
-<li>h kernel function cutoff (distance units)</li>
-</ul>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>This style does not support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.</p>
-<p>This style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift, table, and tail options.</p>
-<p>This style does not write information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Thus, you need to re-specify the pair_style and
-pair_coeff commands in an input script that reads a restart file.</p>
-<p>This style can only be used via the <em>pair</em> keyword of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the <em>inner</em>,
-<em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>As noted above, the Lennard-Jones parameters epsilon and sigma are set
-to unity.</p>
-<p>This pair style is part of the USER-SPH package.  It is only enabled
-if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, pair_sph/rhosum</p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="ree"><strong>(Ree)</strong> Ree, Journal of Chemical Physics, 73, 5401 (1980).</p>
-<p id="monoghan"><strong>(Monaghan)</strong> Monaghan and Gingold, Journal of Computational Physics,
-52, 374-389 (1983).</p>
-</div>
-</div>
+Monaghan's artificial viscosity to prevent particles from
+interpentrating <A HREF = "#Monoghan">(Monaghan)</A>.
+</P>
+<P>See <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</A> to using SPH in
+LAMMPS.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+above.
+</P>
+<UL><LI>nu artificial viscosity (no units)
+<LI>h kernel function cutoff (distance units) 
+</UL>
+<HR>
 
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>This style does not support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.
+</P>
+<P>This style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift, table, and tail options.
+</P>
+<P>This style does not write information to <A HREF = "restart.html">binary restart
+files</A>.  Thus, you need to re-specify the pair_style and
+pair_coeff commands in an input script that reads a restart file.
+</P>
+<P>This style can only be used via the <I>pair</I> keyword of the <A HREF = "run_style.html">run_style
+respa</A> command.  It does not support the <I>inner</I>,
+<I>middle</I>, <I>outer</I> keywords.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>As noted above, the Lennard-Jones parameters epsilon and sigma are set
+to unity.
+</P>
+<P>This pair style is part of the USER-SPH package.  It is only enabled
+if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, pair_sph/rhosum
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
-           </div>
-          </div>
-          <footer>
-  
+<A NAME = "Ree"></A>
 
-  <hr/>
+<P><B>(Ree)</B> Ree, Journal of Chemical Physics, 73, 5401 (1980).
+</P>
+<A NAME = "Monoghan"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
-      <script type="text/javascript" src="_static/doctools.js"></script>
-      <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/jquery-1.11.0.min.js"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
-
-  
-
-  
-  
-    <script type="text/javascript" src="_static/js/theme.js"></script>
-  
-
-  
-  
-  <script type="text/javascript">
-      jQuery(function () {
-          SphinxRtdTheme.StickyNav.enable();
-      });
-  </script>
-   
-
-</body>
-</html>
\ No newline at end of file
+<P><B>(Monaghan)</B> Monaghan and Gingold, Journal of Computational Physics,
+52, 374-389 (1983).
+</P>
+</HTML>
diff --git a/doc/pair_sph_rhosum.html b/doc/pair_sph_rhosum.html
index e2900cf870..7e3f38a91a 100644
--- a/doc/pair_sph_rhosum.html
+++ b/doc/pair_sph_rhosum.html
@@ -1,242 +1,69 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-            
-  <div class="section" id="pair-style-sph-rhosum-command">
-<span id="index-0"></span><h1>pair_style sph/rhosum command<a class="headerlink" href="#pair-style-sph-rhosum-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style sph/rhosum Nstep
-</pre></div>
-</div>
-<ul class="simple">
-<li>Nstep = timestep interval</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style sph/rhosum 10
-pair_coeff * * 2.4
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The sph/rhosum style computes the local particle mass density rho for
-SPH particles by kernel function interpolation, every Nstep timesteps.</p>
-<p>See <a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</a> to using SPH in
-LAMMPS.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
-above.</p>
-<ul class="simple">
-<li>h (distance units)</li>
-</ul>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>This style does not support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.</p>
-<p>This style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift, table, and tail options.</p>
-<p>This style does not write information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Thus, you need to re-specify the pair_style and
-pair_coeff commands in an input script that reads a restart file.</p>
-<p>This style can only be used via the <em>pair</em> keyword of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the <em>inner</em>,
-<em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This pair style is part of the USER-SPH package.  It is only enabled
-if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, pair_sph/taitwater</p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
 
 
-           </div>
-          </div>
-          <footer>
-  
+<HR>
 
-  <hr/>
+<H3>pair_style sph/rhosum command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style sph/rhosum Nstep 
+</PRE>
+<UL><LI>Nstep = timestep interval 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style sph/rhosum 10
+pair_coeff * * 2.4 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The sph/rhosum style computes the local particle mass density rho for
+SPH particles by kernel function interpolation, every Nstep timesteps.
+</P>
+<P>See <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</A> to using SPH in
+LAMMPS.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+above.
+</P>
+<UL><LI>h (distance units) 
+</UL>
+<HR>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
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-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-      </div>
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-
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-  
-
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-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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-</body>
-</html>
\ No newline at end of file
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>This style does not support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.
+</P>
+<P>This style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift, table, and tail options.
+</P>
+<P>This style does not write information to <A HREF = "restart.html">binary restart
+files</A>.  Thus, you need to re-specify the pair_style and
+pair_coeff commands in an input script that reads a restart file.
+</P>
+<P>This style can only be used via the <I>pair</I> keyword of the <A HREF = "run_style.html">run_style
+respa</A> command.  It does not support the <I>inner</I>,
+<I>middle</I>, <I>outer</I> keywords.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This pair style is part of the USER-SPH package.  It is only enabled
+if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, pair_sph/taitwater
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/pair_sph_taitwater.html b/doc/pair_sph_taitwater.html
index 63382cf9ab..7c350f2f37 100644
--- a/doc/pair_sph_taitwater.html
+++ b/doc/pair_sph_taitwater.html
@@ -1,250 +1,85 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
-        
-          
-          
-              <ul>
-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
-
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-      </nav>
 
 
-      
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-        <div class="rst-content">
-          <div role="navigation" aria-label="breadcrumbs navigation">
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-      
-    <li>pair_style sph/taitwater command</li>
-      <li class="wy-breadcrumbs-aside">
-        
-          
-            <a href="http://lammps.sandia.gov">Website</a>
-            <a href="Section_commands.html#comm">Commands</a>
-        
-      </li>
-  </ul>
-  <hr/>
-  
-</div>
-          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
-           <div itemprop="articleBody">
-            
-  <div class="section" id="pair-style-sph-taitwater-command">
-<span id="index-0"></span><h1>pair_style sph/taitwater command<a class="headerlink" href="#pair-style-sph-taitwater-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style sph/taitwater
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style sph/taitwater
-pair_coeff * * 1000.0 1430.0 1.0 2.4
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The sph/taitwater style computes pressure forces between SPH particles
-according to Tait&#8217;s equation of state:</p>
-<img alt="_images/pair_sph_tait.jpg" class="align-center" src="_images/pair_sph_tait.jpg" />
-<p>where gamma = 7 and B = c_0^2 rho_0 / gamma, with rho_0 being the
-reference density and c_0 the reference speed of sound.</p>
-<p>This pair style also computes Monaghan&#8217;s artificial viscosity to
-prevent particles from interpentrating <span class="xref std std-ref">(Monaghan)</span>.</p>
-<p>See <a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</a> to using SPH in
-LAMMPS.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
-above.</p>
-<ul class="simple">
-<li>rho0 reference density (mass/volume units)</li>
-<li>c0 reference soundspeed (distance/time units)</li>
-<li>nu artificial viscosity (no units)</li>
-<li>h kernel function cutoff (distance units)</li>
-</ul>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>This style does not support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.</p>
-<p>This style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift, table, and tail options.</p>
-<p>This style does not write information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Thus, you need to re-specify the pair_style and
-pair_coeff commands in an input script that reads a restart file.</p>
-<p>This style can only be used via the <em>pair</em> keyword of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the <em>inner</em>,
-<em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This pair style is part of the USER-SPH package.  It is only enabled
-if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, pair_sph/rhosum</p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="monoghan"><strong>(Monaghan)</strong> Monaghan and Gingold, Journal of Computational Physics,
-52, 374-389 (1983).</p>
-</div>
-</div>
 
 
-           </div>
-          </div>
-          <footer>
-  
+<HR>
 
-  <hr/>
+<H3>pair_style sph/taitwater command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style sph/taitwater 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style sph/taitwater
+pair_coeff * * 1000.0 1430.0 1.0 2.4 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The sph/taitwater style computes pressure forces between SPH particles
+according to Tait's equation of state:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_sph_tait.jpg">
+</CENTER>
+<P>where gamma = 7 and B = c_0^2 rho_0 / gamma, with rho_0 being the
+reference density and c_0 the reference speed of sound.
+</P>
+<P>This pair style also computes Monaghan's artificial viscosity to
+prevent particles from interpentrating <A HREF = "#Monaghan">(Monaghan)</A>.
+</P>
+<P>See <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</A> to using SPH in
+LAMMPS.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+above.
+</P>
+<UL><LI>rho0 reference density (mass/volume units)
+<LI>c0 reference soundspeed (distance/time units)
+<LI>nu artificial viscosity (no units)
+<LI>h kernel function cutoff (distance units) 
+</UL>
+<HR>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>This style does not support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.
+</P>
+<P>This style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift, table, and tail options.
+</P>
+<P>This style does not write information to <A HREF = "restart.html">binary restart
+files</A>.  Thus, you need to re-specify the pair_style and
+pair_coeff commands in an input script that reads a restart file.
+</P>
+<P>This style can only be used via the <I>pair</I> keyword of the <A HREF = "run_style.html">run_style
+respa</A> command.  It does not support the <I>inner</I>,
+<I>middle</I>, <I>outer</I> keywords.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This pair style is part of the USER-SPH package.  It is only enabled
+if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, pair_sph/rhosum
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
-</footer>
+<A NAME = "Monoghan"></A>
 
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
-      <script type="text/javascript" src="_static/doctools.js"></script>
-      <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
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-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
-
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-    <script type="text/javascript" src="_static/js/theme.js"></script>
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-          SphinxRtdTheme.StickyNav.enable();
-      });
-  </script>
-   
-
-</body>
-</html>
\ No newline at end of file
+<P><B>(Monaghan)</B> Monaghan and Gingold, Journal of Computational Physics,
+52, 374-389 (1983).
+</P>
+</HTML>
diff --git a/doc/pair_sph_taitwater_morris.html b/doc/pair_sph_taitwater_morris.html
index 1e1d5cc770..4a2568ff79 100644
--- a/doc/pair_sph_taitwater_morris.html
+++ b/doc/pair_sph_taitwater_morris.html
@@ -1,248 +1,83 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-            
-  <div class="section" id="pair-style-sph-taitwater-morris-command">
-<span id="index-0"></span><h1>pair_style sph/taitwater/morris command<a class="headerlink" href="#pair-style-sph-taitwater-morris-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style sph/taitwater/morris
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style sph/taitwater/morris
-pair_coeff * * 1000.0 1430.0 1.0 2.4
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The sph/taitwater/morris style computes pressure forces between SPH
-particles according to Tait&#8217;s equation of state:</p>
-<img alt="_images/pair_sph_tait.jpg" class="align-center" src="_images/pair_sph_tait.jpg" />
-<p>where gamma = 7 and B = c_0^2 rho_0 / gamma, with rho_0 being the
-reference density and c_0 the reference speed of sound.</p>
-<p>This pair style also computes laminar viscosity <a class="reference internal" href="#morris"><span>(Morris)</span></a>.</p>
-<p>See <a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</a> to using SPH in
-LAMMPS.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
-above.</p>
-<ul class="simple">
-<li>rho0 reference density (mass/volume units)</li>
-<li>c0 reference soundspeed (distance/time units)</li>
-<li>nu dynamic viscosity (mass*distance/time units)</li>
-<li>h kernel function cutoff (distance units)</li>
-</ul>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>This style does not support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.</p>
-<p>This style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift, table, and tail options.</p>
-<p>This style does not write information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Thus, you need to re-specify the pair_style and
-pair_coeff commands in an input script that reads a restart file.</p>
-<p>This style can only be used via the <em>pair</em> keyword of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the <em>inner</em>,
-<em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This pair style is part of the USER-SPH package.  It is only enabled
-if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, pair_sph/rhosum</p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="morris"><strong>(Morris)</strong> Morris, Fox, Zhu, J Comp Physics, 136, 214-226 (1997).</p>
-</div>
-</div>
 
 
-           </div>
-          </div>
-          <footer>
-  
+<HR>
 
-  <hr/>
+<H3>pair_style sph/taitwater/morris command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style sph/taitwater/morris 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style sph/taitwater/morris
+pair_coeff * * 1000.0 1430.0 1.0 2.4 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The sph/taitwater/morris style computes pressure forces between SPH
+particles according to Tait's equation of state:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_sph_tait.jpg">
+</CENTER>
+<P>where gamma = 7 and B = c_0^2 rho_0 / gamma, with rho_0 being the
+reference density and c_0 the reference speed of sound.
+</P>
+<P>This pair style also computes laminar viscosity <A HREF = "#Morris">(Morris)</A>.
+</P>
+<P>See <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</A> to using SPH in
+LAMMPS.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+above.
+</P>
+<UL><LI>rho0 reference density (mass/volume units)
+<LI>c0 reference soundspeed (distance/time units)
+<LI>nu dynamic viscosity (mass*distance/time units)
+<LI>h kernel function cutoff (distance units) 
+</UL>
+<HR>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>This style does not support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.
+</P>
+<P>This style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift, table, and tail options.
+</P>
+<P>This style does not write information to <A HREF = "restart.html">binary restart
+files</A>.  Thus, you need to re-specify the pair_style and
+pair_coeff commands in an input script that reads a restart file.
+</P>
+<P>This style can only be used via the <I>pair</I> keyword of the <A HREF = "run_style.html">run_style
+respa</A> command.  It does not support the <I>inner</I>,
+<I>middle</I>, <I>outer</I> keywords.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>This pair style is part of the USER-SPH package.  It is only enabled
+if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, pair_sph/rhosum
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
-</footer>
+<A NAME = "Morris"></A>
 
-        </div>
-      </div>
-
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-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
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-</html>
\ No newline at end of file
+<P><B>(Morris)</B> Morris, Fox, Zhu, J Comp Physics, 136, 214-226 (1997).
+</P>
+</HTML>
diff --git a/doc/pair_srp.html b/doc/pair_srp.html
index 4e926a94cd..df195432b4 100644
--- a/doc/pair_srp.html
+++ b/doc/pair_srp.html
@@ -1,326 +1,172 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-            <a href="http://lammps.sandia.gov">Website</a>
-            <a href="Section_commands.html#comm">Commands</a>
-        
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-  </ul>
-  <hr/>
-  
-</div>
-          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
-           <div itemprop="articleBody">
-            
-  <div class="section" id="pair-style-srp-command">
-<span id="index-0"></span><h1>pair_style srp command<a class="headerlink" href="#pair-style-srp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<p>pair_style srp cutoff bond_type dist keyword value ...</p>
-<ul class="simple">
-<li>cutoff = global cutoff for SRP interactions (distance units)</li>
-<li>bond_type = bond type to apply SRP interactions</li>
-<li>distance = <em>min</em> or <em>mid</em></li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>exclude</em></li>
-</ul>
-<pre class="literal-block">
-<em>exclude</em> value = <em>yes</em> or <em>no</em>
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid dpd 1.0 1.0 12345 srp 0.8 1 mid exclude yes
-pair_coeff 1 1 dpd 60.0 4.5 1.0
-pair_coeff 1 2 none
-pair_coeff 2 2 srp 100.0 0.8
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid dpd 1.0 1.0 12345 srp 0.8 * min exclude yes
-pair_coeff 1 1 dpd 60.0 50 1.0
-pair_coeff 1 2 none
-pair_coeff 2 2 srp 40.0
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid srp 0.8 2 mid
-pair_coeff 1 1 none
-pair_coeff 1 2 none
-pair_coeff 2 2 srp 100.0 0.8
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>srp</em> computes a soft segmental repulsive potential (SRP) that
+
+
+<HR>
+
+<H3>pair_style srp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<P>pair_style srp cutoff bond_type dist keyword value ...
+</P>
+<UL><LI>cutoff = global cutoff for SRP interactions (distance units) 
+
+<LI>bond_type = bond type to apply SRP interactions 
+
+<LI>distance = <I>min</I> or <I>mid</I> 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>exclude</I> 
+
+<PRE>  <I>exclude</I> value = <I>yes</I> or <I>no</I> 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style hybrid dpd 1.0 1.0 12345 srp 0.8 1 mid exclude yes
+pair_coeff 1 1 dpd 60.0 4.5 1.0 
+pair_coeff 1 2 none 
+pair_coeff 2 2 srp 100.0 0.8 
+</PRE>
+<PRE>pair_style hybrid dpd 1.0 1.0 12345 srp 0.8 * min exclude yes
+pair_coeff 1 1 dpd 60.0 50 1.0 
+pair_coeff 1 2 none 
+pair_coeff 2 2 srp 40.0 
+</PRE>
+<PRE>pair_style hybrid srp 0.8 2 mid 
+pair_coeff 1 1 none 
+pair_coeff 1 2 none 
+pair_coeff 2 2 srp 100.0 0.8 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>srp</I> computes a soft segmental repulsive potential (SRP) that
 acts between pairs of bonds. This potential is useful for preventing
 bonds from passing through one another when a soft non-bonded
 potential acts between beads in, for example, DPD polymer chains.  An
 example input script that uses this command is provided in
-examples/USER/srp.</p>
-<p>Bonds of type <em>btype</em> interact with one another through a
-bond-pairwise potential, such that the force on bond <em>i</em> due to bond
-<em>j</em> is as follows</p>
-<img alt="_images/pair_srp1.jpg" class="align-center" src="_images/pair_srp1.jpg" />
-<p>where <em>r</em> and <em>rij</em> are the distance and unit vector between the two
+examples/USER/srp.
+</P>
+<P>Bonds of type <I>btype</I> interact with one another through a
+bond-pairwise potential, such that the force on bond <I>i</I> due to bond
+<I>j</I> is as follows
+</P>
+<CENTER><IMG SRC = "Eqs/pair_srp1.jpg">
+</CENTER>
+<P>where <I>r</I> and <I>rij</I> are the distance and unit vector between the two
 bonds. The bondtype can also be specified as an asterisk (*) and then
 this interaction applied to all bonds.
-The <em>mid</em> option computes <em>r</em> and <em>rij</em> from the midpoint
-distance between bonds. The <em>min</em> option computes <em>r</em> and <em>rij</em> from
+The <I>mid</I> option computes <I>r</I> and <I>rij</I> from the midpoint
+distance between bonds. The <I>min</I> option computes <I>r</I> and <I>rij</I> from
 the minimum distance between bonds. The force acting on a bond is
-mapped onto the two bond atoms according to the lever rule,</p>
-<img alt="_images/pair_srp2.jpg" class="align-center" src="_images/pair_srp2.jpg" />
-<p>where <em>L</em> is the normalized distance from the atom to the point of
-closest approach of bond <em>i</em> and <em>j</em>. The <em>mid</em> option takes <em>L</em> as
-0.5 for each interaction as described in <a class="reference internal" href="#sirk"><span>(Sirk)</span></a>.</p>
-<p>The following coefficients must be defined via the
-<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples above, or in
-the data file or restart file read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
-<ul class="simple">
-<li><em>C</em> (force units)</li>
-<li><em>rc</em> (distance units)</li>
-</ul>
-<p>The last coefficient is optional. If not specified, the global cutoff
-is used.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Pair style srp considers each bond of type <em>btype</em> as
-a fictitious particle of type <em>bptype</em>, where <em>bptype</em> is the largest
-atom type in the system.  These &#8220;bond particles&#8221; are inserted at the
+mapped onto the two bond atoms according to the lever rule,
+</P>
+<CENTER><IMG SRC = "Eqs/pair_srp2.jpg">
+</CENTER>
+<P>where <I>L</I> is the normalized distance from the atom to the point of
+closest approach of bond <I>i</I> and <I>j</I>. The <I>mid</I> option takes <I>L</I> as
+0.5 for each interaction as described in <A HREF = "#Sirk">(Sirk)</A>.
+</P>
+<P>The following coefficients must be defined via the
+<A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples above, or in
+the data file or restart file read by the <A HREF = "read_data.html">read_data</A>
+or <A HREF = "read_restart.html">read_restart</A> commands:
+</P>
+<UL><LI><I>C</I> (force units)
+<LI><I>rc</I> (distance units) 
+</UL>
+<P>The last coefficient is optional. If not specified, the global cutoff
+is used.
+</P>
+<P>IMPORTANT NOTE: Pair style srp considers each bond of type <I>btype</I> as
+a fictitious particle of type <I>bptype</I>, where <I>bptype</I> is the largest
+atom type in the system.  These "bond particles" are inserted at the
 beginning of the run, and serve as placeholders that define the
 position of the bonds.  This allows neighbor lists to be constructed
 and pairwise interactions to be computed in almost the same way as is
 done for point particles.  Because bonds interact only with other
-bonds, <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a> should be used to turn off
-interactions between atom type <em>bptype</em> and all other types of atoms.
-An error will be flagged if <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a> is
+bonds, <A HREF = "pair_hybrid.html">pair_style hybrid</A> should be used to turn off
+interactions between atom type <I>bptype</I> and all other types of atoms.
+An error will be flagged if <A HREF = "pair_hybrid.html">pair_style hybrid</A> is
 not used.  Further, only bond particles should be given an atom type
-of <em>bptype</em>; a check is done at the beginning of the run to ensure
-there are no regular atoms of <em>bptype</em>.</p>
-</div>
-<p>The optional <em>exclude</em> keyword determines if forces are computed
+of <I>bptype</I>; a check is done at the beginning of the run to ensure
+there are no regular atoms of <I>bptype</I>.
+</P>
+<P>The optional <I>exclude</I> keyword determines if forces are computed
 between first neighbor (directly connected) bonds.  For a setting of
-<em>no</em>, first neighbor forces are computed; for <em>yes</em> they are not computed. A setting of <em>no</em>
-cannot be used with the <em>min</em> option for distance calculation because the the minimum distance between
-directly connected bonds is zero.</p>
-<p>Pair style <em>srp</em> turns off normalization of thermodynamic properties
-by particle number, as if the command <a class="reference internal" href="thermo_modify.html"><em>thermo_modify norm no</em></a> had been issued.</p>
-<p>The pairwise energy associated with style <em>srp</em> is shifted to be zero
-at the cutoff distance <em>rc</em>.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>This pair styles does not support mixing.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+<I>no</I>, first neighbor forces are computed; for <I>yes</I> they are not computed. A setting of <I>no</I>
+cannot be used with the <I>min</I> option for distance calculation because the the minimum distance between 
+directly connected bonds is zero.
+</P>
+<P>Pair style <I>srp</I> turns off normalization of thermodynamic properties
+by particle number, as if the command <A HREF = "thermo_modify.html">thermo_modify norm
+no</A> had been issued.  
+</P>
+<P>The pairwise energy associated with style <I>srp</I> is shifted to be zero
+at the cutoff distance <I>rc</I>.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>This pair styles does not support mixing.  
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
 shift option for the energy of the pair interaction. Note that as
 discussed above, the energy term is already shifted to be 0.0 at the
-cutoff distance <em>rc</em>.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant for
-this pair style.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+cutoff distance <I>rc</I>.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant for
+this pair style.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
 tail option for adding long-range tail corrections to energy and
-pressure.</p>
-<p>This pair style writes global and per-atom information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>. Pair srp should be used with <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a>, thus the pair_coeff commands need to be
-specified in the input script when reading a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This pair style is part of the USER-MISC package. It is only enabled
+pressure.
+</P>
+<P>This pair style writes global and per-atom information to <A HREF = "restart.html">binary
+restart files</A>. Pair srp should be used with <A HREF = "pair_hybrid.html">pair_style
+hybrid</A>, thus the pair_coeff commands need to be
+specified in the input script when reading a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>This pair style is part of the USER-MISC package. It is only enabled
 if LAMMPS was built with that package. See the Making LAMMPS section
-for more info.</p>
-<p>This pair style must be used with <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a>.</p>
-<p>This pair style requires the <a class="reference internal" href="newton.html"><em>newton</em></a> command to be <em>on</em>
-for non-bonded interactions.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a>, <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>,
-<a class="reference internal" href="pair_dpd.html"><em>pair dpd</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The default keyword value is exclude = yes.</p>
-<hr class="docutils" />
-<p id="sirk"><strong>(Sirk)</strong> Sirk TW, Sliozberg YR, Brennan JK, Lisal M, Andzelm JW, J
-Chem Phys, 136 (13) 134903, 2012.</p>
-</div>
-</div>
+for more info.
+</P>
+<P>This pair style must be used with <A HREF = "pair_hybrid.html">pair_style hybrid</A>.
+</P>
+<P>This pair style requires the <A HREF = "newton.html">newton</A> command to be <I>on</I>
+for non-bonded interactions.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_hybrid.html">pair_style hybrid</A>, <A HREF = "pair_coeff.html">pair_coeff</A>,
+<A HREF = "pair_dpd.html">pair dpd</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The default keyword value is exclude = yes.
+</P>
+<HR>
 
+<A NAME = "Sirk"></A>
 
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\ No newline at end of file
+<P><B>(Sirk)</B> Sirk TW, Sliozberg YR, Brennan JK, Lisal M, Andzelm JW, J
+Chem Phys, 136 (13) 134903, 2012.
+</P>
+</HTML>
diff --git a/doc/pair_style.html b/doc/pair_style.html
index 4396eb0b24..6cfd973357 100644
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+++ b/doc/pair_style.html
@@ -1,404 +1,234 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="pair-style-command">
-<span id="index-0"></span><h1>pair_style command<a class="headerlink" href="#pair-style-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style style args
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = one of the styles from the list below</li>
-<li>args = arguments used by a particular style</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut 2.5
+
+
+<HR>
+
+<H3>pair_style command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style style args 
+</PRE>
+<UL><LI>style = one of the styles from the list below
+<LI>args = arguments used by a particular style 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style lj/cut 2.5
 pair_style eam/alloy
 pair_style hybrid lj/charmm/coul/long 10.0 eam
 pair_style table linear 1000
-pair_style none
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Set the formula(s) LAMMPS uses to compute pairwise interactions.  In
+pair_style none 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Set the formula(s) LAMMPS uses to compute pairwise interactions.  In
 LAMMPS, pair potentials are defined between pairs of atoms that are
 within a cutoff distance and the set of active interactions typically
-changes over time.  See the <a class="reference internal" href="bond_style.html"><em>bond_style</em></a> command to
+changes over time.  See the <A HREF = "bond_style.html">bond_style</A> command to
 define potentials between pairs of bonded atoms, which typically
-remain in place for the duration of a simulation.</p>
-<p>In LAMMPS, pairwise force fields encompass a variety of interactions,
+remain in place for the duration of a simulation.
+</P>
+<P>In LAMMPS, pairwise force fields encompass a variety of interactions,
 some of which include many-body effects, e.g. EAM, Stillinger-Weber,
-Tersoff, REBO potentials.  They are still classified as &#8220;pairwise&#8221;
+Tersoff, REBO potentials.  They are still classified as "pairwise"
 potentials because the set of interacting atoms changes with time
 (unlike molecular bonds) and thus a neighbor list is used to find
-nearby interacting atoms.</p>
-<p>Hybrid models where specified pairs of atom types interact via
-different pair potentials can be setup using the <em>hybrid</em> pair style.</p>
-<p>The coefficients associated with a pair style are typically set for
+nearby interacting atoms.
+</P>
+<P>Hybrid models where specified pairs of atom types interact via
+different pair potentials can be setup using the <I>hybrid</I> pair style.
+</P>
+<P>The coefficients associated with a pair style are typically set for
 each pair of atom types, and are specified by the
-<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command or read from a file by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> command sets options for mixing of
+<A HREF = "pair_coeff.html">pair_coeff</A> command or read from a file by the
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> command sets options for mixing of
 type I-J interaction coefficients and adding energy offsets or tail
 corrections to Lennard-Jones potentials.  Details on these options as
 they pertain to individual potentials are described on the doc page
 for the potential.  Likewise, info on whether the potential
-information is stored in a <a class="reference internal" href="write_restart.html"><em>restart file</em></a> is listed
-on the potential doc page.</p>
-<p>In the formulas listed for each pair style, <em>E</em> is the energy of a
-pairwise interaction between two atoms separated by a distance <em>r</em>.
+information is stored in a <A HREF = "write_restart.html">restart file</A> is listed
+on the potential doc page.
+</P>
+<P>In the formulas listed for each pair style, <I>E</I> is the energy of a
+pairwise interaction between two atoms separated by a distance <I>r</I>.
 The force between the atoms is the negative derivative of this
-expression.</p>
-<p>If the pair_style command has a cutoff argument, it sets global
+expression.
+</P>
+<P>If the pair_style command has a cutoff argument, it sets global
 cutoffs for all pairs of atom types.  The distance(s) can be smaller
-or larger than the dimensions of the simulation box.</p>
-<p>Typically, the global cutoff value can be overridden for a specific
-pair of atom types by the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command.  The
+or larger than the dimensions of the simulation box.
+</P>
+<P>Typically, the global cutoff value can be overridden for a specific
+pair of atom types by the <A HREF = "pair_coeff.html">pair_coeff</A> command.  The
 pair style settings (including global cutoffs) can be changed by a
 subsequent pair_style command using the same style.  This will reset
 the cutoffs for all atom type pairs, including those previously set
-explicitly by a <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command.  The exceptions
-to this are that pair_style <em>table</em> and <em>hybrid</em> settings cannot be
+explicitly by a <A HREF = "pair_coeff.html">pair_coeff</A> command.  The exceptions
+to this are that pair_style <I>table</I> and <I>hybrid</I> settings cannot be
 reset.  A new pair_style command for these styles will wipe out all
-previously specified pair_coeff values.</p>
-<hr class="docutils" />
-<p>Here is an alphabetic list of pair styles defined in LAMMPS.  They are
-also given in more compact form in the pair section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
-<p>Click on the style to display the formula it computes, arguments
+previously specified pair_coeff values.
+</P>
+<HR>
+
+<P>Here is an alphabetic list of pair styles defined in LAMMPS.  They are
+also given in more compact form in the pair section of <A HREF = "Section_commands.html#cmd_5">this
+page</A>.
+</P>
+<P>Click on the style to display the formula it computes, arguments
 specified in the pair_style command, and coefficients specified by the
-associated <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command.</p>
-<p>There are also additional pair styles (not listed here) submitted by
+associated <A HREF = "pair_coeff.html">pair_coeff</A> command.
+</P>
+<P>There are also additional pair styles (not listed here) submitted by
 users which are included in the LAMMPS distribution.  The list of
 these with links to the individual styles are given in the pair
-section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
-<p>There are also additional accelerated pair styles (not listed here)
+section of <A HREF = "Section_commands.html#cmd_5">this page</A>.
+</P>
+<P>There are also additional accelerated pair styles (not listed here)
 included in the LAMMPS distribution for faster performance on CPUs and
 GPUs.  The list of these with links to the individual styles are given
-in the pair section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
-<ul class="simple">
-<li><a class="reference internal" href="pair_none.html"><em>pair_style none</em></a> - turn off pairwise interactions</li>
-<li><a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a> - multiple styles of pairwise interactions</li>
-<li><a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid/overlay</em></a> - multiple styles of superposed pairwise interactions</li>
-<li><a class="reference internal" href="pair_adp.html"><em>pair_style adp</em></a> - angular dependent potential (ADP) of Mishin</li>
-<li><a class="reference internal" href="pair_airebo.html"><em>pair_style airebo</em></a> - AIREBO potential of Stuart</li>
-<li><a class="reference internal" href="pair_beck.html"><em>pair_style beck</em></a> - Beck potential</li>
-<li><a class="reference internal" href="pair_body.html"><em>pair_style body</em></a> - interactions between body particles</li>
-<li><a class="reference internal" href="pair_bop.html"><em>pair_style bop</em></a> - BOP potential of Pettifor</li>
-<li><a class="reference internal" href="pair_born.html"><em>pair_style born</em></a> - Born-Mayer-Huggins potential</li>
-<li><a class="reference internal" href="pair_born.html"><em>pair_style born/coul/long</em></a> - Born-Mayer-Huggins with long-range Coulombics</li>
-<li><a class="reference internal" href="pair_born.html"><em>pair_style born/coul/long/cs</em></a> - Born-Mayer-Huggins with long-range Coulombics and core/shell</li>
-<li><a class="reference internal" href="pair_born.html"><em>pair_style born/coul/msm</em></a> - Born-Mayer-Huggins with long-range MSM Coulombics</li>
-<li><a class="reference internal" href="pair_born.html"><em>pair_style born/coul/wolf</em></a> - Born-Mayer-Huggins with Coulombics via Wolf potential</li>
-<li><a class="reference internal" href="pair_brownian.html"><em>pair_style brownian</em></a> - Brownian potential for Fast Lubrication Dynamics</li>
-<li><a class="reference internal" href="pair_brownian.html"><em>pair_style brownian/poly</em></a> - Brownian potential for Fast Lubrication Dynamics with polydispersity</li>
-<li><a class="reference internal" href="pair_buck.html"><em>pair_style buck</em></a> - Buckingham potential</li>
-<li><a class="reference internal" href="pair_buck.html"><em>pair_style buck/coul/cut</em></a> - Buckingham with cutoff Coulomb</li>
-<li><a class="reference internal" href="pair_buck.html"><em>pair_style buck/coul/long</em></a> - Buckingham with long-range Coulombics</li>
-<li><a class="reference internal" href="pair_buck.html"><em>pair_style buck/coul/long/cs</em></a> - Buckingham with long-range Coulombics and core/shell</li>
-<li><a class="reference internal" href="pair_buck.html"><em>pair_style buck/coul/msm</em></a> - Buckingham long-range MSM Coulombics</li>
-<li><a class="reference internal" href="pair_buck_long.html"><em>pair_style buck/long/coul/long</em></a> - long-range Buckingham with long-range Coulombics</li>
-<li><a class="reference internal" href="pair_colloid.html"><em>pair_style colloid</em></a> - integrated colloidal potential</li>
-<li><a class="reference internal" href="pair_comb.html"><em>pair_style comb</em></a> - charge-optimized many-body (COMB) potential</li>
-<li><a class="reference internal" href="pair_comb.html"><em>pair_style comb3</em></a> - charge-optimized many-body (COMB3) potential</li>
-<li><a class="reference internal" href="pair_coul.html"><em>pair_style coul/cut</em></a> - cutoff Coulombic potential</li>
-<li><a class="reference internal" href="pair_coul.html"><em>pair_style coul/debye</em></a> - cutoff Coulombic potential with Debye screening</li>
-<li><a class="reference internal" href="pair_coul.html"><em>pair_style coul/dsf</em></a> - Coulombics via damped shifted forces</li>
-<li><a class="reference internal" href="pair_coul.html"><em>pair_style coul/long</em></a> - long-range Coulombic potential</li>
-<li><a class="reference internal" href="pair_coul.html"><em>pair_style coul/long/cs</em></a> - long-range Coulombic potential and core/shell</li>
-<li><a class="reference internal" href="pair_coul.html"><em>pair_style coul/msm</em></a> - long-range MSM Coulombics</li>
-<li><code class="xref doc docutils literal"><span class="pre">pair_style</span> <span class="pre">coul/msm</span></code> - Coulombics via Streitz/Mintmire Slater orbitals</li>
-<li><a class="reference internal" href="pair_coul.html"><em>pair_style coul/wolf</em></a> - Coulombics via Wolf potential</li>
-<li><a class="reference internal" href="pair_dpd.html"><em>pair_style dpd</em></a> - dissipative particle dynamics (DPD)</li>
-<li><a class="reference internal" href="pair_dpd.html"><em>pair_style dpd/tstat</em></a> - DPD thermostatting</li>
-<li><a class="reference internal" href="pair_dsmc.html"><em>pair_style dsmc</em></a> - Direct Simulation Monte Carlo (DSMC)</li>
-<li><a class="reference internal" href="pair_eam.html"><em>pair_style eam</em></a> - embedded atom method (EAM)</li>
-<li><a class="reference internal" href="pair_eam.html"><em>pair_style eam/alloy</em></a> - alloy EAM</li>
-<li><a class="reference internal" href="pair_eam.html"><em>pair_style eam/fs</em></a> - Finnis-Sinclair EAM</li>
-<li><a class="reference internal" href="pair_eim.html"><em>pair_style eim</em></a> - embedded ion method (EIM)</li>
-<li><a class="reference internal" href="pair_gauss.html"><em>pair_style gauss</em></a> - Gaussian potential</li>
-<li><a class="reference internal" href="pair_gayberne.html"><em>pair_style gayberne</em></a> - Gay-Berne ellipsoidal potential</li>
-<li><a class="reference internal" href="pair_gran.html"><em>pair_style gran/hertz/history</em></a> - granular potential with Hertzian interactions</li>
-<li><a class="reference internal" href="pair_gran.html"><em>pair_style gran/hooke</em></a> - granular potential with history effects</li>
-<li><a class="reference internal" href="pair_gran.html"><em>pair_style gran/hooke/history</em></a> - granular potential without history effects</li>
-<li><a class="reference internal" href="pair_hbond_dreiding.html"><em>pair_style hbond/dreiding/lj</em></a> - DREIDING hydrogen bonding LJ potential</li>
-<li><a class="reference internal" href="pair_hbond_dreiding.html"><em>pair_style hbond/dreiding/morse</em></a> - DREIDING hydrogen bonding Morse potential</li>
-<li><a class="reference internal" href="pair_kim.html"><em>pair_style kim</em></a> - interface to potentials provided by KIM project</li>
-<li><a class="reference internal" href="pair_lcbop.html"><em>pair_style lcbop</em></a> - long-range bond-order potential (LCBOP)</li>
-<li><a class="reference internal" href="pair_line_lj.html"><em>pair_style line/lj</em></a> - LJ potential between line segments</li>
-<li><a class="reference internal" href="pair_charmm.html"><em>pair_style lj/charmm/coul/charmm</em></a> - CHARMM potential with cutoff Coulomb</li>
-<li><a class="reference internal" href="pair_charmm.html"><em>pair_style lj/charmm/coul/charmm/implicit</em></a> - CHARMM for implicit solvent</li>
-<li><a class="reference internal" href="pair_charmm.html"><em>pair_style lj/charmm/coul/long</em></a> - CHARMM with long-range Coulomb</li>
-<li><a class="reference internal" href="pair_charmm.html"><em>pair_style lj/charmm/coul/msm</em></a> - CHARMM with long-range MSM Coulombics</li>
-<li><a class="reference internal" href="pair_class2.html"><em>pair_style lj/class2</em></a> - COMPASS (class 2) force field with no Coulomb</li>
-<li><a class="reference internal" href="pair_class2.html"><em>pair_style lj/class2/coul/cut</em></a> - COMPASS with cutoff Coulomb</li>
-<li><a class="reference internal" href="pair_class2.html"><em>pair_style lj/class2/coul/long</em></a> - COMPASS with long-range Coulomb</li>
-<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut</em></a> - cutoff Lennard-Jones potential with no Coulomb</li>
-<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/coul/cut</em></a> - LJ with cutoff Coulomb</li>
-<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/coul/debye</em></a> - LJ with Debye screening added to Coulomb</li>
-<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/coul/dsf</em></a> - LJ with Coulombics via damped shifted forces</li>
-<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/coul/long</em></a> - LJ with long-range Coulombics</li>
-<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/coul/msm</em></a> - LJ with long-range MSM Coulombics</li>
-<li><a class="reference internal" href="pair_dipole.html"><em>pair_style lj/cut/dipole/cut</em></a> - point dipoles with cutoff</li>
-<li><a class="reference internal" href="pair_dipole.html"><em>pair_style lj/cut/dipole/long</em></a> - point dipoles with long-range Ewald</li>
-<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/tip4p/cut</em></a> - LJ with cutoff Coulomb for TIP4P water</li>
-<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/tip4p/long</em></a> - LJ with long-range Coulomb for TIP4P water</li>
-<li><a class="reference internal" href="pair_lj_expand.html"><em>pair_style lj/expand</em></a> - Lennard-Jones for variable size particles</li>
-<li><a class="reference internal" href="pair_gromacs.html"><em>pair_style lj/gromacs</em></a> - GROMACS-style Lennard-Jones potential</li>
-<li><a class="reference internal" href="pair_gromacs.html"><em>pair_style lj/gromacs/coul/gromacs</em></a> - GROMACS-style LJ and Coulombic potential</li>
-<li><a class="reference internal" href="pair_lj_long.html"><em>pair_style lj/long/coul/long</em></a> - long-range LJ and long-range Coulombics</li>
-<li><a class="reference internal" href="pair_dipole.html"><em>pair_style lj/long/dipole/long</em></a> - long-range LJ and long-range point dipoles</li>
-<li><a class="reference internal" href="pair_lj_long.html"><em>pair_style lj/long/tip4p/long</em></a> - long-range LJ and long-range Coulomb for TIP4P water</li>
-<li><a class="reference internal" href="pair_lj_smooth.html"><em>pair_style lj/smooth</em></a> - smoothed Lennard-Jones potential</li>
-<li><a class="reference internal" href="pair_lj_smooth_linear.html"><em>pair_style lj/smooth/linear</em></a> - linear smoothed Lennard-Jones potential</li>
-<li><a class="reference internal" href="pair_lj96.html"><em>pair_style lj96/cut</em></a> - Lennard-Jones 9/6 potential</li>
-<li><a class="reference internal" href="pair_lubricate.html"><em>pair_style lubricate</em></a> - hydrodynamic lubrication forces</li>
-<li><a class="reference internal" href="pair_lubricate.html"><em>pair_style lubricate/poly</em></a> - hydrodynamic lubrication forces with polydispersity</li>
-<li><a class="reference internal" href="pair_lubricateU.html"><em>pair_style lubricateU</em></a> - hydrodynamic lubrication forces for Fast Lubrication Dynamics</li>
-<li><a class="reference internal" href="pair_lubricateU.html"><em>pair_style lubricateU/poly</em></a> - hydrodynamic lubrication forces for Fast Lubrication with polydispersity</li>
-<li><a class="reference internal" href="pair_meam.html"><em>pair_style meam</em></a> - modified embedded atom method (MEAM)</li>
-<li><a class="reference internal" href="pair_mie.html"><em>pair_style mie/cut</em></a> - Mie potential</li>
-<li><a class="reference internal" href="pair_morse.html"><em>pair_style morse</em></a> - Morse potential</li>
-<li><a class="reference internal" href="pair_nb3b_harmonic.html"><em>pair_style nb3b/harmonic</em></a> - nonbonded 3-body harmonic potential</li>
-<li><a class="reference internal" href="pair_nm.html"><em>pair_style nm/cut</em></a> - N-M potential</li>
-<li><a class="reference internal" href="pair_nm.html"><em>pair_style nm/cut/coul/cut</em></a> - N-M potential with cutoff Coulomb</li>
-<li><a class="reference internal" href="pair_nm.html"><em>pair_style nm/cut/coul/long</em></a> - N-M potential with long-range Coulombics</li>
-<li><a class="reference internal" href="pair_peri.html"><em>pair_style peri/eps</em></a> - peridynamic EPS potential</li>
-<li><a class="reference internal" href="pair_peri.html"><em>pair_style peri/lps</em></a> - peridynamic LPS potential</li>
-<li><a class="reference internal" href="pair_peri.html"><em>pair_style peri/pmb</em></a> - peridynamic PMB potential</li>
-<li><a class="reference internal" href="pair_peri.html"><em>pair_style peri/ves</em></a> - peridynamic VES potential</li>
-<li><a class="reference internal" href="pair_polymorphic.html"><em>pair_style polymorphic</em></a> - polymorphic 3-body potential</li>
-<li><a class="reference internal" href="pair_reax.html"><em>pair_style reax</em></a> - ReaxFF potential</li>
-<li><a class="reference internal" href="pair_airebo.html"><em>pair_style rebo</em></a> - 2nd generation REBO potential of Brenner</li>
-<li><a class="reference internal" href="pair_resquared.html"><em>pair_style resquared</em></a> - Everaers RE-Squared ellipsoidal potential</li>
-<li><a class="reference internal" href="pair_snap.html"><em>pair_style snap</em></a> - SNAP quantum-accurate potential</li>
-<li><a class="reference internal" href="pair_soft.html"><em>pair_style soft</em></a> - Soft (cosine) potential</li>
-<li><a class="reference internal" href="pair_sw.html"><em>pair_style sw</em></a> - Stillinger-Weber 3-body potential</li>
-<li><a class="reference internal" href="pair_table.html"><em>pair_style table</em></a> - tabulated pair potential</li>
-<li><a class="reference internal" href="pair_tersoff.html"><em>pair_style tersoff</em></a> - Tersoff 3-body potential</li>
-<li><a class="reference internal" href="pair_tersoff_mod.html"><em>pair_style tersoff/mod</em></a> - modified Tersoff 3-body potential</li>
-<li><a class="reference internal" href="pair_tersoff_zbl.html"><em>pair_style tersoff/zbl</em></a> - Tersoff/ZBL 3-body potential</li>
-<li><a class="reference internal" href="pair_coul.html"><em>pair_style tip4p/cut</em></a> - Coulomb for TIP4P water w/out LJ</li>
-<li><a class="reference internal" href="pair_coul.html"><em>pair_style tip4p/long</em></a> - long-range Coulombics for TIP4P water w/out LJ</li>
-<li><a class="reference internal" href="pair_tri_lj.html"><em>pair_style tri/lj</em></a> - LJ potential between triangles</li>
-<li><a class="reference internal" href="pair_yukawa.html"><em>pair_style yukawa</em></a> - Yukawa potential</li>
-<li><a class="reference internal" href="pair_yukawa_colloid.html"><em>pair_style yukawa/colloid</em></a> - screened Yukawa potential for finite-size particles</li>
-<li><a class="reference internal" href="pair_zbl.html"><em>pair_style zbl</em></a> - Ziegler-Biersack-Littmark potential</li>
-</ul>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command must be used before any coefficients are set by the
-<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="read_data.html"><em>read_data</em></a>, or
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands.</p>
-<p>Some pair styles are part of specific packages.  They are only enabled
-if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.
+in the pair section of <A HREF = "Section_commands.html#cmd_5">this page</A>.
+</P>
+<UL><LI><A HREF = "pair_none.html">pair_style none</A> - turn off pairwise interactions
+<LI><A HREF = "pair_hybrid.html">pair_style hybrid</A> - multiple styles of pairwise interactions
+<LI><A HREF = "pair_hybrid.html">pair_style hybrid/overlay</A> - multiple styles of superposed pairwise interactions 
+</UL>
+<UL><LI><A HREF = "pair_adp.html">pair_style adp</A> - angular dependent potential (ADP) of Mishin
+<LI><A HREF = "pair_airebo.html">pair_style airebo</A> - AIREBO potential of Stuart
+<LI><A HREF = "pair_beck.html">pair_style beck</A> - Beck potential
+<LI><A HREF = "pair_body.html">pair_style body</A> - interactions between body particles
+<LI><A HREF = "pair_bop.html">pair_style bop</A> - BOP potential of Pettifor
+<LI><A HREF = "pair_born.html">pair_style born</A> - Born-Mayer-Huggins potential
+<LI><A HREF = "pair_born.html">pair_style born/coul/long</A> - Born-Mayer-Huggins with long-range Coulombics
+<LI><A HREF = "pair_born.html">pair_style born/coul/long/cs</A> - Born-Mayer-Huggins with long-range Coulombics and core/shell
+<LI><A HREF = "pair_born.html">pair_style born/coul/msm</A> - Born-Mayer-Huggins with long-range MSM Coulombics
+<LI><A HREF = "pair_born.html">pair_style born/coul/wolf</A> - Born-Mayer-Huggins with Coulombics via Wolf potential
+<LI><A HREF = "pair_brownian.html">pair_style brownian</A> - Brownian potential for Fast Lubrication Dynamics
+<LI><A HREF = "pair_brownian.html">pair_style brownian/poly</A> - Brownian potential for Fast Lubrication Dynamics with polydispersity
+<LI><A HREF = "pair_buck.html">pair_style buck</A> - Buckingham potential
+<LI><A HREF = "pair_buck.html">pair_style buck/coul/cut</A> - Buckingham with cutoff Coulomb
+<LI><A HREF = "pair_buck.html">pair_style buck/coul/long</A> - Buckingham with long-range Coulombics
+<LI><A HREF = "pair_buck.html">pair_style buck/coul/long/cs</A> - Buckingham with long-range Coulombics and core/shell
+<LI><A HREF = "pair_buck.html">pair_style buck/coul/msm</A> - Buckingham long-range MSM Coulombics
+<LI><A HREF = "pair_buck_long.html">pair_style buck/long/coul/long</A> - long-range Buckingham with long-range Coulombics
+<LI><A HREF = "pair_colloid.html">pair_style colloid</A> - integrated colloidal potential
+<LI><A HREF = "pair_comb.html">pair_style comb</A> - charge-optimized many-body (COMB) potential
+<LI><A HREF = "pair_comb.html">pair_style comb3</A> - charge-optimized many-body (COMB3) potential
+<LI><A HREF = "pair_coul.html">pair_style coul/cut</A> - cutoff Coulombic potential
+<LI><A HREF = "pair_coul.html">pair_style coul/debye</A> - cutoff Coulombic potential with Debye screening
+<LI><A HREF = "pair_coul.html">pair_style coul/dsf</A> - Coulombics via damped shifted forces
+<LI><A HREF = "pair_coul.html">pair_style coul/long</A> - long-range Coulombic potential
+<LI><A HREF = "pair_coul.html">pair_style coul/long/cs</A> - long-range Coulombic potential and core/shell
+<LI><A HREF = "pair_coul.html">pair_style coul/msm</A> - long-range MSM Coulombics
+<LI><A HREF = "pair_coul_streitz.html">pair_style coul/msm</A> - Coulombics via Streitz/Mintmire Slater orbitals
+<LI><A HREF = "pair_coul.html">pair_style coul/wolf</A> - Coulombics via Wolf potential
+<LI><A HREF = "pair_dpd.html">pair_style dpd</A> - dissipative particle dynamics (DPD)
+<LI><A HREF = "pair_dpd.html">pair_style dpd/tstat</A> - DPD thermostatting
+<LI><A HREF = "pair_dsmc.html">pair_style dsmc</A> - Direct Simulation Monte Carlo (DSMC)
+<LI><A HREF = "pair_eam.html">pair_style eam</A> - embedded atom method (EAM)
+<LI><A HREF = "pair_eam.html">pair_style eam/alloy</A> - alloy EAM
+<LI><A HREF = "pair_eam.html">pair_style eam/fs</A> - Finnis-Sinclair EAM
+<LI><A HREF = "pair_eim.html">pair_style eim</A> - embedded ion method (EIM)
+<LI><A HREF = "pair_gauss.html">pair_style gauss</A> - Gaussian potential
+<LI><A HREF = "pair_gayberne.html">pair_style gayberne</A> - Gay-Berne ellipsoidal potential
+<LI><A HREF = "pair_gran.html">pair_style gran/hertz/history</A> - granular potential with Hertzian interactions
+<LI><A HREF = "pair_gran.html">pair_style gran/hooke</A> - granular potential with history effects
+<LI><A HREF = "pair_gran.html">pair_style gran/hooke/history</A> - granular potential without history effects
+<LI><A HREF = "pair_hbond_dreiding.html">pair_style hbond/dreiding/lj</A> - DREIDING hydrogen bonding LJ potential
+<LI><A HREF = "pair_hbond_dreiding.html">pair_style hbond/dreiding/morse</A> - DREIDING hydrogen bonding Morse potential
+<LI><A HREF = "pair_kim.html">pair_style kim</A> - interface to potentials provided by KIM project
+<LI><A HREF = "pair_lcbop.html">pair_style lcbop</A> - long-range bond-order potential (LCBOP)
+<LI><A HREF = "pair_line_lj.html">pair_style line/lj</A> - LJ potential between line segments
+<LI><A HREF = "pair_charmm.html">pair_style lj/charmm/coul/charmm</A> - CHARMM potential with cutoff Coulomb
+<LI><A HREF = "pair_charmm.html">pair_style lj/charmm/coul/charmm/implicit</A> - CHARMM for implicit solvent
+<LI><A HREF = "pair_charmm.html">pair_style lj/charmm/coul/long</A> - CHARMM with long-range Coulomb
+<LI><A HREF = "pair_charmm.html">pair_style lj/charmm/coul/msm</A> - CHARMM with long-range MSM Coulombics
+<LI><A HREF = "pair_class2.html">pair_style lj/class2</A> - COMPASS (class 2) force field with no Coulomb
+<LI><A HREF = "pair_class2.html">pair_style lj/class2/coul/cut</A> - COMPASS with cutoff Coulomb
+<LI><A HREF = "pair_class2.html">pair_style lj/class2/coul/long</A> - COMPASS with long-range Coulomb
+<LI><A HREF = "pair_lj.html">pair_style lj/cut</A> - cutoff Lennard-Jones potential with no Coulomb
+<LI><A HREF = "pair_lj.html">pair_style lj/cut/coul/cut</A> - LJ with cutoff Coulomb
+<LI><A HREF = "pair_lj.html">pair_style lj/cut/coul/debye</A> - LJ with Debye screening added to Coulomb
+<LI><A HREF = "pair_lj.html">pair_style lj/cut/coul/dsf</A> - LJ with Coulombics via damped shifted forces
+<LI><A HREF = "pair_lj.html">pair_style lj/cut/coul/long</A> - LJ with long-range Coulombics
+<LI><A HREF = "pair_lj.html">pair_style lj/cut/coul/msm</A> - LJ with long-range MSM Coulombics
+<LI><A HREF = "pair_dipole.html">pair_style lj/cut/dipole/cut</A> - point dipoles with cutoff
+<LI><A HREF = "pair_dipole.html">pair_style lj/cut/dipole/long</A> - point dipoles with long-range Ewald
+<LI><A HREF = "pair_lj.html">pair_style lj/cut/tip4p/cut</A> - LJ with cutoff Coulomb for TIP4P water
+<LI><A HREF = "pair_lj.html">pair_style lj/cut/tip4p/long</A> - LJ with long-range Coulomb for TIP4P water
+<LI><A HREF = "pair_lj_expand.html">pair_style lj/expand</A> - Lennard-Jones for variable size particles
+<LI><A HREF = "pair_gromacs.html">pair_style lj/gromacs</A> - GROMACS-style Lennard-Jones potential
+<LI><A HREF = "pair_gromacs.html">pair_style lj/gromacs/coul/gromacs</A> - GROMACS-style LJ and Coulombic potential
+<LI><A HREF = "pair_lj_long.html">pair_style lj/long/coul/long</A> - long-range LJ and long-range Coulombics
+<LI><A HREF = "pair_dipole.html">pair_style lj/long/dipole/long</A> - long-range LJ and long-range point dipoles
+<LI><A HREF = "pair_lj_long.html">pair_style lj/long/tip4p/long</A> - long-range LJ and long-range Coulomb for TIP4P water
+<LI><A HREF = "pair_lj_smooth.html">pair_style lj/smooth</A> - smoothed Lennard-Jones potential
+<LI><A HREF = "pair_lj_smooth_linear.html">pair_style lj/smooth/linear</A> - linear smoothed Lennard-Jones potential
+<LI><A HREF = "pair_lj96.html">pair_style lj96/cut</A> - Lennard-Jones 9/6 potential
+<LI><A HREF = "pair_lubricate.html">pair_style lubricate</A> - hydrodynamic lubrication forces
+<LI><A HREF = "pair_lubricate.html">pair_style lubricate/poly</A> - hydrodynamic lubrication forces with polydispersity
+<LI><A HREF = "pair_lubricateU.html">pair_style lubricateU</A> - hydrodynamic lubrication forces for Fast Lubrication Dynamics
+<LI><A HREF = "pair_lubricateU.html">pair_style lubricateU/poly</A> - hydrodynamic lubrication forces for Fast Lubrication with polydispersity
+<LI><A HREF = "pair_meam.html">pair_style meam</A> - modified embedded atom method (MEAM)
+<LI><A HREF = "pair_mie.html">pair_style mie/cut</A> - Mie potential
+<LI><A HREF = "pair_morse.html">pair_style morse</A> - Morse potential
+<LI><A HREF = "pair_nb3b_harmonic.html">pair_style nb3b/harmonic</A> - nonbonded 3-body harmonic potential
+<LI><A HREF = "pair_nm.html">pair_style nm/cut</A> - N-M potential
+<LI><A HREF = "pair_nm.html">pair_style nm/cut/coul/cut</A> - N-M potential with cutoff Coulomb
+<LI><A HREF = "pair_nm.html">pair_style nm/cut/coul/long</A> - N-M potential with long-range Coulombics
+<LI><A HREF = "pair_peri.html">pair_style peri/eps</A> - peridynamic EPS potential
+<LI><A HREF = "pair_peri.html">pair_style peri/lps</A> - peridynamic LPS potential
+<LI><A HREF = "pair_peri.html">pair_style peri/pmb</A> - peridynamic PMB potential
+<LI><A HREF = "pair_peri.html">pair_style peri/ves</A> - peridynamic VES potential
+<LI><A HREF = "pair_polymorphic.html">pair_style polymorphic</A> - polymorphic 3-body potential
+<LI><A HREF = "pair_reax.html">pair_style reax</A> - ReaxFF potential
+<LI><A HREF = "pair_airebo.html">pair_style rebo</A> - 2nd generation REBO potential of Brenner
+<LI><A HREF = "pair_resquared.html">pair_style resquared</A> - Everaers RE-Squared ellipsoidal potential
+<LI><A HREF = "pair_snap.html">pair_style snap</A> - SNAP quantum-accurate potential
+<LI><A HREF = "pair_soft.html">pair_style soft</A> - Soft (cosine) potential
+<LI><A HREF = "pair_sw.html">pair_style sw</A> - Stillinger-Weber 3-body potential
+<LI><A HREF = "pair_table.html">pair_style table</A> - tabulated pair potential
+<LI><A HREF = "pair_tersoff.html">pair_style tersoff</A> - Tersoff 3-body potential
+<LI><A HREF = "pair_tersoff_mod.html">pair_style tersoff/mod</A> - modified Tersoff 3-body potential
+<LI><A HREF = "pair_tersoff_zbl.html">pair_style tersoff/zbl</A> - Tersoff/ZBL 3-body potential
+<LI><A HREF = "pair_coul.html">pair_style tip4p/cut</A> - Coulomb for TIP4P water w/out LJ
+<LI><A HREF = "pair_coul.html">pair_style tip4p/long</A> - long-range Coulombics for TIP4P water w/out LJ
+<LI><A HREF = "pair_tri_lj.html">pair_style tri/lj</A> - LJ potential between triangles
+<LI><A HREF = "pair_yukawa.html">pair_style yukawa</A> - Yukawa potential
+<LI><A HREF = "pair_yukawa_colloid.html">pair_style yukawa/colloid</A> - screened Yukawa potential for finite-size particles
+<LI><A HREF = "pair_zbl.html">pair_style zbl</A> - Ziegler-Biersack-Littmark potential 
+</UL>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>This command must be used before any coefficients are set by the
+<A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "read_data.html">read_data</A>, or
+<A HREF = "read_restart.html">read_restart</A> commands.
+</P>
+<P>Some pair styles are part of specific packages.  They are only enabled
+if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info on packages.
 The doc pages for individual pair potentials tell if it is part of a
-package.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="read_data.html"><em>read_data</em></a>,
-<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>, <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a>,
-<a class="reference internal" href="dielectric.html"><em>dielectric</em></a>, <a class="reference internal" href="pair_write.html"><em>pair_write</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style none
-</pre></div>
-</div>
-</div>
-</div>
-
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+package.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "read_data.html">read_data</A>,
+<A HREF = "pair_modify.html">pair_modify</A>, <A HREF = "kspace_style.html">kspace_style</A>,
+<A HREF = "dielectric.html">dielectric</A>, <A HREF = "pair_write.html">pair_write</A>
+</P>
+<P><B>Default:</B>
+</P>
+<PRE>pair_style none 
+</PRE>
+</HTML>
diff --git a/doc/pair_sw.html b/doc/pair_sw.html
index d92b909f56..8a9164f90b 100644
--- a/doc/pair_sw.html
+++ b/doc/pair_sw.html
@@ -1,222 +1,104 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="pair-style-sw-command">
-<span id="index-0"></span><h1>pair_style sw command<a class="headerlink" href="#pair-style-sw-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-sw-cuda-command">
-<h1>pair_style sw/cuda command<a class="headerlink" href="#pair-style-sw-cuda-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-sw-gpu-command">
-<h1>pair_style sw/gpu command<a class="headerlink" href="#pair-style-sw-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-sw-intel-command">
-<h1>pair_style sw/intel command<a class="headerlink" href="#pair-style-sw-intel-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-sw-kk-command">
-<h1>pair_style sw/kk command<a class="headerlink" href="#pair-style-sw-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-sw-omp-command">
-<h1>pair_style sw/omp command<a class="headerlink" href="#pair-style-sw-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style sw
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style sw
+
+
+<HR>
+
+<H3>pair_style sw command 
+</H3>
+<H3>pair_style sw/cuda command 
+</H3>
+<H3>pair_style sw/gpu command 
+</H3>
+<H3>pair_style sw/intel command 
+</H3>
+<H3>pair_style sw/kk command 
+</H3>
+<H3>pair_style sw/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style sw 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style sw
 pair_coeff * * si.sw Si
-pair_coeff * * GaN.sw Ga N Ga
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>sw</em> style computes a 3-body <a class="reference internal" href="#stillinger"><span>Stillinger-Weber</span></a>
-potential for the energy E of a system of atoms as</p>
-<img alt="_images/pair_sw.jpg" class="align-center" src="_images/pair_sw.jpg" />
-<p>where phi2 is a two-body term and phi3 is a three-body term.  The
+pair_coeff * * GaN.sw Ga N Ga 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>sw</I> style computes a 3-body <A HREF = "#Stillinger">Stillinger-Weber</A>
+potential for the energy E of a system of atoms as
+</P>
+<CENTER><IMG SRC = "Eqs/pair_sw.jpg">
+</CENTER>
+<P>where phi2 is a two-body term and phi3 is a three-body term.  The
 summations in the formula are over all neighbors J and K of atom I
-within a cutoff distance = a*sigma.</p>
-<p>Only a single pair_coeff command is used with the <em>sw</em> style which
+within a cutoff distance = a*sigma.
+</P>
+<P>Only a single pair_coeff command is used with the <I>sw</I> style which
 specifies a Stillinger-Weber potential file with parameters for all
 needed elements.  These are mapped to LAMMPS atom types by specifying
 N additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:</p>
-<ul class="simple">
-<li>filename</li>
-<li>N element names = mapping of SW elements to atom types</li>
-</ul>
-<p>See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways
-to specify the path for the potential file.</p>
-<p>As an example, imagine a file SiC.sw has Stillinger-Weber values for
+where N is the number of LAMMPS atom types:
+</P>
+<UL><LI>filename
+<LI>N element names = mapping of SW elements to atom types 
+</UL>
+<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
+to specify the path for the potential file.
+</P>
+<P>As an example, imagine a file SiC.sw has Stillinger-Weber values for
 Si and C.  If your LAMMPS simulation has 4 atoms types and you want
 the 1st 3 to be Si, and the 4th to be C, you would use the following
-pair_coeff command:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * SiC.sw Si Si Si C
-</pre></div>
-</div>
-<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+pair_coeff command:
+</P>
+<PRE>pair_coeff * * SiC.sw Si Si Si C 
+</PRE>
+<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The first three Si arguments map LAMMPS atom types 1,2,3 to the Si
 element in the SW file.  The final C argument maps LAMMPS atom type 4
 to the C element in the SW file.  If a mapping value is specified as
-NULL, the mapping is not performed.  This can be used when a <em>sw</em>
-potential is used as part of the <em>hybrid</em> pair style.  The NULL values
+NULL, the mapping is not performed.  This can be used when a <I>sw</I>
+potential is used as part of the <I>hybrid</I> pair style.  The NULL values
 are placeholders for atom types that will be used with other
-potentials.</p>
-<p>Stillinger-Weber files in the <em>potentials</em> directory of the LAMMPS
-distribution have a &#8221;.sw&#8221; suffix.  Lines that are not blank or
+potentials.
+</P>
+<P>Stillinger-Weber files in the <I>potentials</I> directory of the LAMMPS
+distribution have a ".sw" suffix.  Lines that are not blank or
 comments (starting with #) define parameters for a triplet of
 elements.  The parameters in a single entry correspond to the two-body
-and three-body coefficients in the formula above:</p>
-<ul class="simple">
-<li>element 1 (the center atom in a 3-body interaction)</li>
-<li>element 2</li>
-<li>element 3</li>
-<li>epsilon (energy units)</li>
-<li>sigma (distance units)</li>
-<li>a</li>
-<li>lambda</li>
-<li>gamma</li>
-<li>costheta0</li>
-<li>A</li>
-<li>B</li>
-<li>p</li>
-<li>q</li>
-<li>tol</li>
-</ul>
-<p>The A, B, p, and q parameters are used only for two-body
+and three-body coefficients in the formula above:
+</P>
+<UL><LI>element 1 (the center atom in a 3-body interaction)
+<LI>element 2
+<LI>element 3
+<LI>epsilon (energy units)
+<LI>sigma (distance units)
+<LI>a
+<LI>lambda
+<LI>gamma
+<LI>costheta0
+<LI>A
+<LI>B
+<LI>p
+<LI>q
+<LI>tol 
+</UL>
+<P>The A, B, p, and q parameters are used only for two-body
 interactions.  The lambda and costheta0 parameters are used only for
 three-body interactions. The epsilon, sigma and a parameters are used
 for both two-body and three-body interactions. gamma is used only in the
-three-body interactions, but is defined for pairs of atoms.
-The non-annotated parameters are unitless.</p>
-<p>LAMMPS introduces an additional performance-optimization parameter tol
+three-body interactions, but is defined for pairs of atoms.   
+The non-annotated parameters are unitless.
+</P>
+<P>LAMMPS introduces an additional performance-optimization parameter tol
 that is used for both two-body and three-body interactions.  In the
 Stillinger-Weber potential, the interaction energies become negligibly
 small at atomic separations substantially less than the theoretical
@@ -224,20 +106,23 @@ cutoff distances.  LAMMPS therefore defines a virtual cutoff distance
 based on a user defined tolerance tol.  The use of the virtual cutoff
 distance in constructing atom neighbor lists can significantly reduce
 the neighbor list sizes and therefore the computational cost.  LAMMPS
-provides a <em>tol</em> value for each of the three-body entries so that they
+provides a <I>tol</I> value for each of the three-body entries so that they
 can be separately controlled. If tol = 0.0, then the standard
-Stillinger-Weber cutoff is used.</p>
-<p>The Stillinger-Weber potential file must contain entries for all the
+Stillinger-Weber cutoff is used.
+</P>
+<P>The Stillinger-Weber potential file must contain entries for all the
 elements listed in the pair_coeff command.  It can also contain
 entries for additional elements not being used in a particular
-simulation; LAMMPS ignores those entries.</p>
-<p>For a single-element simulation, only a single entry is required
+simulation; LAMMPS ignores those entries.
+</P>
+<P>For a single-element simulation, only a single entry is required
 (e.g. SiSiSi).  For a two-element simulation, the file must contain 8
 entries (for SiSiSi, SiSiC, SiCSi, SiCC, CSiSi, CSiC, CCSi, CCC), that
 specify SW parameters for all permutations of the two elements
 interacting in three-body configurations.  Thus for 3 elements, 27
-entries would be required, etc.</p>
-<p>As annotated above, the first element in the entry is the center atom
+entries would be required, etc.
+</P>
+<P>As annotated above, the first element in the entry is the center atom
 in a three-body interaction.  Thus an entry for SiCC means a Si atom
 with 2 C atoms as neighbors.  The parameter values used for the
 two-body interaction come from the entry where the 2nd and 3rd
@@ -259,126 +144,85 @@ entries CSiC and CCSi should be the same.  Similarly, the two-body
 parameters for entries SiCC and CSiSi should also be the same.  The
 parameters used only for two-body interactions (A, B, p, and q) in
 entries whose 2nd and 3rd element are different (e.g. SiCSi) are not
-used for anything and can be set to 0.0 if desired.
-This is also true for the parameters in phi3 that are
-taken from the ij and ik pairs (sigma, a, gamma)</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+used for anything and can be set to 0.0 if desired. 
+This is also true for the parameters in phi3 that are 
+taken from the ij and ik pairs (sigma, a, gamma)
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>When using the USER-INTEL package with this style, there is an
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>When using the USER-INTEL package with this style, there is an
 additional 5 to 10 percent performance improvement when the
 Stillinger-Weber parameters p and q are set to 4 and 0 respectively.
-These parameters are common for modeling silicon and water.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, where types I and J correspond to
+These parameters are common for modeling silicon and water.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, where types I and J correspond to
 two different element types, mixing is performed by LAMMPS as
-described above from values in the potential file.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift, table, and tail options.</p>
-<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files.  Thus, you
+described above from values in the potential file.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift, table, and tail options.
+</P>
+<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
+files</A>, since it is stored in potential files.  Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This pair style is part of the MANYBODY package.  It is only enabled
+script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>This pair style is part of the MANYBODY package.  It is only enabled
 if LAMMPS was built with that package (which it is by default).  See
-the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>This pair style requires the <a class="reference internal" href="newton.html"><em>newton</em></a> setting to be &#8220;on&#8221;
-for pair interactions.</p>
-<p>The Stillinger-Weber potential files provided with LAMMPS (see the
-potentials directory) are parameterized for metal <a class="reference internal" href="units.html"><em>units</em></a>.
+the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
+</P>
+<P>This pair style requires the <A HREF = "newton.html">newton</A> setting to be "on"
+for pair interactions.
+</P>
+<P>The Stillinger-Weber potential files provided with LAMMPS (see the
+potentials directory) are parameterized for metal <A HREF = "units.html">units</A>.
 You can use the SW potential with any LAMMPS units, but you would need
 to create your own SW potential file with coefficients listed in the
-appropriate units if your simulation doesn&#8217;t use &#8220;metal&#8221; units.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="stillinger"><strong>(Stillinger)</strong> Stillinger and Weber, Phys Rev B, 31, 5262 (1985).</p>
-</div>
-</div>
+appropriate units if your simulation doesn't use "metal" units.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Stillinger"></A>
 
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-          </div>
-          <footer>
-  
-
-  <hr/>
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-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
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-    <script type="text/javascript" src="_static/js/theme.js"></script>
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\ No newline at end of file
+<P><B>(Stillinger)</B> Stillinger and Weber, Phys Rev B, 31, 5262 (1985).
+</P>
+</HTML>
diff --git a/doc/pair_table.html b/doc/pair_table.html
index fefa15f705..ea976ba199 100644
--- a/doc/pair_table.html
+++ b/doc/pair_table.html
@@ -1,257 +1,150 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
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-            
-  <div class="section" id="pair-style-table-command">
-<span id="index-0"></span><h1>pair_style table command<a class="headerlink" href="#pair-style-table-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-table-gpu-command">
-<h1>pair_style table/gpu command<a class="headerlink" href="#pair-style-table-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-table-kk-command">
-<h1>pair_style table/kk command<a class="headerlink" href="#pair-style-table-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-table-omp-command">
-<h1>pair_style table/omp command<a class="headerlink" href="#pair-style-table-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style table style N keyword ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>lookup</em> or <em>linear</em> or <em>spline</em> or <em>bitmap</em> = method of interpolation</li>
-<li>N = use N values in <em>lookup</em>, <em>linear</em>, <em>spline</em> tables</li>
-<li>N = use 2^N values in <em>bitmap</em> tables</li>
-<li>zero or more keywords may be appended</li>
-<li>keyword = <em>ewald</em> or <em>pppm</em> or <em>msm</em> or <em>dispersion</em> or <em>tip4p</em></li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style table linear 1000
+
+
+<HR>
+
+<H3>pair_style table command 
+</H3>
+<H3>pair_style table/gpu command 
+</H3>
+<H3>pair_style table/kk command 
+</H3>
+<H3>pair_style table/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style table style N keyword ... 
+</PRE>
+<UL><LI>style = <I>lookup</I> or <I>linear</I> or <I>spline</I> or <I>bitmap</I> = method of interpolation
+<LI>N = use N values in <I>lookup</I>, <I>linear</I>, <I>spline</I> tables
+<LI>N = use 2^N values in <I>bitmap</I> tables
+<LI>zero or more keywords may be appended
+<LI>keyword = <I>ewald</I> or <I>pppm</I> or <I>msm</I> or <I>dispersion</I> or <I>tip4p</I> 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style table linear 1000
 pair_style table linear 1000 pppm
 pair_style table bitmap 12
 pair_coeff * 3 morse.table ENTRY1
-pair_coeff * 3 morse.table ENTRY1 7.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>table</em> creates interpolation tables of length <em>N</em> from pair
+pair_coeff * 3 morse.table ENTRY1 7.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>table</I> creates interpolation tables of length <I>N</I> from pair
 potential and force values listed in a file(s) as a function of
-distance.  The files are read by the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>
-command.</p>
-<p>The interpolation tables are created by fitting cubic splines to the
-file values and interpolating energy and force values at each of <em>N</em>
+distance.  The files are read by the <A HREF = "pair_coeff.html">pair_coeff</A>
+command.
+</P>
+<P>The interpolation tables are created by fitting cubic splines to the
+file values and interpolating energy and force values at each of <I>N</I>
 distances.  During a simulation, these tables are used to interpolate
 energy and force values as needed.  The interpolation is done in one
-of 4 styles: <em>lookup</em>, <em>linear</em>, <em>spline</em>, or <em>bitmap</em>.</p>
-<p>For the <em>lookup</em> style, the distance between 2 atoms is used to find
-the nearest table entry, which is the energy or force.</p>
-<p>For the <em>linear</em> style, the pair distance is used to find 2
+of 4 styles: <I>lookup</I>, <I>linear</I>, <I>spline</I>, or <I>bitmap</I>.
+</P>
+<P>For the <I>lookup</I> style, the distance between 2 atoms is used to find
+the nearest table entry, which is the energy or force.
+</P>
+<P>For the <I>linear</I> style, the pair distance is used to find 2
 surrounding table values from which an energy or force is computed by
-linear interpolation.</p>
-<p>For the <em>spline</em> style, a cubic spline coefficients are computed and
-stored at each of the <em>N</em> values in the table.  The pair distance is
+linear interpolation.
+</P>
+<P>For the <I>spline</I> style, a cubic spline coefficients are computed and
+stored at each of the <I>N</I> values in the table.  The pair distance is
 used to find the appropriate set of coefficients which are used to
-evaluate a cubic polynomial which computes the energy or force.</p>
-<p>For the <em>bitmap</em> style, the N means to create interpolation tables
+evaluate a cubic polynomial which computes the energy or force.
+</P>
+<P>For the <I>bitmap</I> style, the N means to create interpolation tables
 that are 2^N in length.  The pair distance is used to index into the
-table via a fast bit-mapping technique due to <a class="reference internal" href="#wolff"><span>(Wolff)</span></a>, and a
-linear interpolation is performed between adjacent table values.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
-above.</p>
-<ul class="simple">
-<li>filename</li>
-<li>keyword</li>
-<li>cutoff (distance units)</li>
-</ul>
-<p>The filename specifies a file containing tabulated energy and force
+table via a fast bit-mapping technique due to <A HREF = "#Wolff">(Wolff)</A>, and a
+linear interpolation is performed between adjacent table values.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+above.
+</P>
+<UL><LI>filename
+<LI>keyword
+<LI>cutoff (distance units) 
+</UL>
+<P>The filename specifies a file containing tabulated energy and force
 values.  The keyword specifies a section of the file.  The cutoff is
 an optional coefficient.  If not specified, the outer cutoff in the
 table itself (see below) will be used to build an interpolation table
 that extend to the largest tabulated distance.  If specified, only
 file values up to the cutoff are used to create the interpolation
-table.  The format of this file is described below.</p>
-<p>If your tabulated potential(s) are designed to be used as the
+table.  The format of this file is described below.
+</P>
+<P>If your tabulated potential(s) are designed to be used as the
 short-range part of one of the long-range solvers specified by the
-<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command, then you must use one or
+<A HREF = "kspace_style.html">kspace_style</A> command, then you must use one or
 more of the optional keywords listed above for the pair_style command.
-These are <em>ewald</em> or <em>pppm</em> or <em>msm</em> or <em>dispersion</em> or <em>tip4p</em>.  This
+These are <I>ewald</I> or <I>pppm</I> or <I>msm</I> or <I>dispersion</I> or <I>tip4p</I>.  This
 is so LAMMPS can insure the short-range potential and long-range
 solver are compatible with each other, as it does for other
-short-range pair styles, such as <a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/coul/long</em></a>.  Note that it is up to you to insure
+short-range pair styles, such as <A HREF = "pair_lj.html">pair_style
+lj/cut/coul/long</A>.  Note that it is up to you to insure
 the tabulated values for each pair of atom types has the correct
-functional form to be compatible with the matching long-range solver.</p>
-<hr class="docutils" />
-<p>Here are some guidelines for using the pair_style table command to
-best effect:</p>
-<ul class="simple">
-<li>Vary the number of table points; you may need to use more than you think
-to get good resolution.</li>
-<li>Always use the <a class="reference internal" href="pair_write.html"><em>pair_write</em></a> command to produce a plot
+functional form to be compatible with the matching long-range solver.
+</P>
+<HR>
+
+<P>Here are some guidelines for using the pair_style table command to
+best effect:
+</P>
+<UL><LI>Vary the number of table points; you may need to use more than you think
+to get good resolution. 
+
+<LI>Always use the <A HREF = "pair_write.html">pair_write</A> command to produce a plot
 of what the final interpolated potential looks like.  This can show up
-interpolation &#8220;features&#8221; you may not like.</li>
-<li>Start with the linear style; it&#8217;s the style least likely to have problems.</li>
-<li>Use <em>N</em> in the pair_style command equal to the &#8220;N&#8221; in the tabulation
-file, and use the &#8220;RSQ&#8221; or &#8220;BITMAP&#8221; parameter, so additional interpolation
-is not needed.  See discussion below.</li>
-<li>Make sure that your tabulated forces and tabulated energies are consistent
-(dE/dr = -F) along the entire range of r values.</li>
-<li>Use as large an inner cutoff as possible.  This avoids fitting splines
-to very steep parts of the potential.</li>
-</ul>
-<hr class="docutils" />
-<p>The format of a tabulated file is a series of one or more sections,
-defined as follows (without the parenthesized comments):</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="c"># Morse potential for Fe   (one or more comment or blank lines)</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>MORSE_FE                   (keyword is first text on line)
+interpolation "features" you may not like. 
+
+<LI>Start with the linear style; it's the style least likely to have problems. 
+
+<LI>Use <I>N</I> in the pair_style command equal to the "N" in the tabulation
+file, and use the "RSQ" or "BITMAP" parameter, so additional interpolation
+is not needed.  See discussion below. 
+
+<LI>Make sure that your tabulated forces and tabulated energies are consistent 
+(dE/dr = -F) along the entire range of r values. 
+
+<LI>Use as large an inner cutoff as possible.  This avoids fitting splines
+to very steep parts of the potential. 
+</UL>
+<HR>
+
+<P>The format of a tabulated file is a series of one or more sections,
+defined as follows (without the parenthesized comments):
+</P>
+<PRE># Morse potential for Fe   (one or more comment or blank lines) 
+</PRE>
+<PRE>MORSE_FE                   (keyword is first text on line)
 N 500 R 1.0 10.0           (N, R, RSQ, BITMAP, FPRIME parameters)
                            (blank)
 1 1.0 25.5 102.34          (index, r, energy, force)
 2 1.02 23.4 98.5
 ...
-500 10.0 0.001 0.003
-</pre></div>
-</div>
-<p>A section begins with a non-blank line whose 1st character is not a
-&#8220;#&#8221;; blank lines or lines starting with &#8220;#&#8221; can be used as comments
+500 10.0 0.001 0.003 
+</PRE>
+<P>A section begins with a non-blank line whose 1st character is not a
+"#"; blank lines or lines starting with "#" can be used as comments
 between sections.  The first line begins with a keyword which
 identifies the section.  The line can contain additional text, but the
 initial text must match the argument specified in the pair_coeff
 command.  The next line lists (in any order) one or more parameters
 for the table.  Each parameter is a keyword followed by one or more
-numeric values.</p>
-<p>The parameter &#8220;N&#8221; is required and its value is the number of table
-entries that follow.  Note that this may be different than the <em>N</em>
-specified in the <a class="reference internal" href="pair_style.html"><em>pair_style table</em></a> command.  Let
-Ntable = <em>N</em> in the pair_style command, and Nfile = &#8220;N&#8221; in the
+numeric values.
+</P>
+<P>The parameter "N" is required and its value is the number of table
+entries that follow.  Note that this may be different than the <I>N</I>
+specified in the <A HREF = "pair_style.html">pair_style table</A> command.  Let
+Ntable = <I>N</I> in the pair_style command, and Nfile = "N" in the
 tabulated file.  What LAMMPS does is a preliminary interpolation by
 creating splines using the Nfile tabulated values as nodal points.  It
 uses these to interpolate as needed to generate energy and force
@@ -260,153 +153,111 @@ Ntable are then used as described above, when computing energy and
 force for individual pair distances.  This means that if you want the
 interpolation tables of length Ntable to match exactly what is in the
 tabulated file (with effectively no preliminary interpolation), you
-should set Ntable = Nfile, and use the &#8220;RSQ&#8221; or &#8220;BITMAP&#8221; parameter.
-The internal table abscissa is RSQ (separation distance squared).</p>
-<p>All other parameters are optional.  If &#8220;R&#8221; or &#8220;RSQ&#8221; or &#8220;BITMAP&#8221; does
+should set Ntable = Nfile, and use the "RSQ" or "BITMAP" parameter.
+The internal table abscissa is RSQ (separation distance squared).
+</P>
+<P>All other parameters are optional.  If "R" or "RSQ" or "BITMAP" does
 not appear, then the distances in each line of the table are used
 as-is to perform spline interpolation.  In this case, the table values
-can be spaced in <em>r</em> uniformly or however you wish to position table
-values in regions of large gradients.</p>
-<p>If used, the parameters &#8220;R&#8221; or &#8220;RSQ&#8221; are followed by 2 values <em>rlo</em>
-and <em>rhi</em>.  If specified, the distance associated with each energy and
+can be spaced in <I>r</I> uniformly or however you wish to position table
+values in regions of large gradients.
+</P>
+<P>If used, the parameters "R" or "RSQ" are followed by 2 values <I>rlo</I>
+and <I>rhi</I>.  If specified, the distance associated with each energy and
 force value is computed from these 2 values (at high accuracy), rather
 than using the (low-accuracy) value listed in each line of the table.
 The distance values in the table file are ignored in this case.
-For &#8220;R&#8221;, distances uniformly spaced between <em>rlo</em> and <em>rhi</em> are
-computed; for &#8220;RSQ&#8221;, squared distances uniformly spaced between
-<em>rlo*rlo</em> and <em>rhi*rhi</em> are computed.</p>
-<p>If used, the parameter &#8220;BITMAP&#8221; is also followed by 2 values <em>rlo</em> and
-<em>rhi</em>.  These values, along with the &#8220;N&#8221; value determine the ordering
+For "R", distances uniformly spaced between <I>rlo</I> and <I>rhi</I> are
+computed; for "RSQ", squared distances uniformly spaced between
+<I>rlo*rlo</I> and <I>rhi*rhi</I> are computed.
+</P>
+<P>If used, the parameter "BITMAP" is also followed by 2 values <I>rlo</I> and
+<I>rhi</I>.  These values, along with the "N" value determine the ordering
 of the N lines that follow and what distance is associated with each.
 This ordering is complex, so it is not documented here, since this
-file is typically produced by the <a class="reference internal" href="pair_write.html"><em>pair_write</em></a> command
-with its <em>bitmap</em> option.  When the table is in BITMAP format, the &#8220;N&#8221;
+file is typically produced by the <A HREF = "pair_write.html">pair_write</A> command
+with its <I>bitmap</I> option.  When the table is in BITMAP format, the "N"
 parameter in the file must be equal to 2^M where M is the value
 specified in the pair_style command.  Also, a cutoff parameter cannot
 be used as an optional 3rd argument in the pair_coeff command; the
-entire table extent as specified in the file must be used.</p>
-<p>If used, the parameter &#8220;FPRIME&#8221; is followed by 2 values <em>fplo</em> and
-<em>fphi</em> which are the derivative of the force at the innermost and
+entire table extent as specified in the file must be used.
+</P>
+<P>If used, the parameter "FPRIME" is followed by 2 values <I>fplo</I> and
+<I>fphi</I> which are the derivative of the force at the innermost and
 outermost distances listed in the table.  These values are needed by
-the spline construction routines.  If not specified by the &#8220;FPRIME&#8221;
+the spline construction routines.  If not specified by the "FPRIME"
 parameter, they are estimated (less accurately) by the first 2 and
 last 2 force values in the table.  This parameter is not used by
-BITMAP tables.</p>
-<p>Following a blank line, the next N lines list the tabulated values.
+BITMAP tables.
+</P>
+<P>Following a blank line, the next N lines list the tabulated values.
 On each line, the 1st value is the index from 1 to N, the 2nd value is
 r (in distance units), the 3rd value is the energy (in energy units),
 and the 4th is the force (in force units).  The r values must increase
-from one line to the next (unless the BITMAP parameter is specified).</p>
-<p>Note that one file can contain many sections, each with a tabulated
+from one line to the next (unless the BITMAP parameter is specified).
+</P>
+<P>Note that one file can contain many sections, each with a tabulated
 potential.  LAMMPS reads the file section by section until it finds
-one that matches the specified keyword.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+one that matches the specified keyword.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>This pair style does not support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift, table, and tail options are
-not relevant for this pair style.</p>
-<p>This pair style writes the settings for the &#8220;pair_style table&#8221; command
-to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so a pair_style command does
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>This pair style does not support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> shift, table, and tail options are
+not relevant for this pair style.
+</P>
+<P>This pair style writes the settings for the "pair_style table" command
+to <A HREF = "restart.html">binary restart files</A>, so a pair_style command does
 not need to specified in an input script that reads a restart file.
 However, the coefficient information is not stored in the restart
 file, since it is tabulated in the potential files.  Thus, pair_coeff
-commands do need to be specified in the restart input script.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="wolff"><strong>(Wolff)</strong> Wolff and Rudd, Comp Phys Comm, 120, 200-32 (1999).</p>
-</div>
-</div>
+commands do need to be specified in the restart input script.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
 
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
-           </div>
-          </div>
-          <footer>
-  
+<A NAME = "Wolff"></A>
 
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
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-  </div>
-  
-
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-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
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-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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-      <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/jquery-1.11.0.min.js"></script>
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-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
-
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-  
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-    <script type="text/javascript" src="_static/js/theme.js"></script>
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\ No newline at end of file
+<P><B>(Wolff)</B> Wolff and Rudd, Comp Phys Comm, 120, 200-32 (1999).
+</P>
+</HTML>
diff --git a/doc/pair_tersoff.html b/doc/pair_tersoff.html
index 1b38aaddf4..1d17fc697e 100644
--- a/doc/pair_tersoff.html
+++ b/doc/pair_tersoff.html
@@ -1,244 +1,129 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
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-  <div class="section" id="pair-style-tersoff-command">
-<span id="index-0"></span><h1>pair_style tersoff command<a class="headerlink" href="#pair-style-tersoff-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-tersoff-table-command">
-<h1>pair_style tersoff/table command<a class="headerlink" href="#pair-style-tersoff-table-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-tersoff-cuda">
-<h1>pair_style tersoff/cuda<a class="headerlink" href="#pair-style-tersoff-cuda" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-tersoff-kk">
-<h1>pair_style tersoff/kk<a class="headerlink" href="#pair-style-tersoff-kk" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-tersoff-omp">
-<h1>pair_style tersoff/omp<a class="headerlink" href="#pair-style-tersoff-omp" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-tersoff-table-omp-command">
-<h1>pair_style tersoff/table/omp command<a class="headerlink" href="#pair-style-tersoff-table-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style style
-</pre></div>
-</div>
-<p>style = <em>tersoff</em> or <em>tersoff/table</em> or <em>tersoff/cuda</em> or <em>tersoff/omp</em> or <em>tersoff/table/omp</em></p>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style tersoff
+
+
+<HR>
+
+<H3>pair_style tersoff command 
+</H3>
+<H3>pair_style tersoff/table command 
+</H3>
+<H3>pair_style tersoff/cuda 
+</H3>
+<H3>pair_style tersoff/kk 
+</H3>
+<H3>pair_style tersoff/omp 
+</H3>
+<H3>pair_style tersoff/table/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style style 
+</PRE>
+<P>style = <I>tersoff</I> or <I>tersoff/table</I> or <I>tersoff/cuda</I> or <I>tersoff/omp</I> or <I>tersoff/table/omp</I>
+</P>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style tersoff
 pair_coeff * * Si.tersoff Si
-pair_coeff * * SiC.tersoff Si C Si
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>pair_style tersoff/table
-pair_coeff * * SiCGe.tersoff Si(D)
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>tersoff</em> style computes a 3-body Tersoff potential
-<a class="reference internal" href="pair_tersoff_zbl.html#tersoff-1"><span>(Tersoff_1)</span></a> for the energy E of a system of atoms as</p>
-<img alt="_images/pair_tersoff_1.jpg" class="align-center" src="_images/pair_tersoff_1.jpg" />
-<p>where f_R is a two-body term and f_A includes three-body interactions.
+pair_coeff * * SiC.tersoff Si C Si 
+</PRE>
+<PRE>pair_style tersoff/table
+pair_coeff * * SiCGe.tersoff Si(D) 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>tersoff</I> style computes a 3-body Tersoff potential
+<A HREF = "#Tersoff_1">(Tersoff_1)</A> for the energy E of a system of atoms as
+</P>
+<CENTER><IMG SRC = "Eqs/pair_tersoff_1.jpg">
+</CENTER>
+<P>where f_R is a two-body term and f_A includes three-body interactions.
 The summations in the formula are over all neighbors J and K of atom I
-within a cutoff distance = R + D.</p>
-<p>The <em>tersoff/table</em> style uses tabulated forms for the two-body,
+within a cutoff distance = R + D. 
+</P>
+<P>The <I>tersoff/table</I> style uses tabulated forms for the two-body, 
 environment and angular functions. Linear interpolation is performed
 between adjacent table entries. The table length is chosen to be
-accurate within 10^-6 with respect to the <em>tersoff</em> style energy.
-The <em>tersoff/table</em> should give better performance in terms of speed.</p>
-<p>Only a single pair_coeff command is used with the <em>tersoff</em> style
+accurate within 10^-6 with respect to the <I>tersoff</I> style energy.
+The <I>tersoff/table</I> should give better performance in terms of speed.
+</P>
+<P>Only a single pair_coeff command is used with the <I>tersoff</I> style
 which specifies a Tersoff potential file with parameters for all
 needed elements.  These are mapped to LAMMPS atom types by specifying
 N additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:</p>
-<ul class="simple">
-<li>filename</li>
-<li>N element names = mapping of Tersoff elements to atom types</li>
-</ul>
-<p>See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways
-to specify the path for the potential file.</p>
-<p>As an example, imagine the SiC.tersoff file has Tersoff values for Si
+where N is the number of LAMMPS atom types:
+</P>
+<UL><LI>filename
+<LI>N element names = mapping of Tersoff elements to atom types 
+</UL>
+<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
+to specify the path for the potential file.
+</P>
+<P>As an example, imagine the SiC.tersoff file has Tersoff values for Si
 and C.  If your LAMMPS simulation has 4 atoms types and you want the
 1st 3 to be Si, and the 4th to be C, you would use the following
-pair_coeff command:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * SiC.tersoff Si Si Si C
-</pre></div>
-</div>
-<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+pair_coeff command:
+</P>
+<PRE>pair_coeff * * SiC.tersoff Si Si Si C 
+</PRE>
+<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The first three Si arguments map LAMMPS atom types 1,2,3 to the Si
 element in the Tersoff file.  The final C argument maps LAMMPS atom
 type 4 to the C element in the Tersoff file.  If a mapping value is
 specified as NULL, the mapping is not performed.  This can be used
-when a <em>tersoff</em> potential is used as part of the <em>hybrid</em> pair style.
+when a <I>tersoff</I> potential is used as part of the <I>hybrid</I> pair style.
 The NULL values are placeholders for atom types that will be used with
-other potentials.</p>
-<p>Tersoff files in the <em>potentials</em> directory of the LAMMPS distribution
-have a &#8221;.tersoff&#8221; suffix.  Lines that are not blank or comments
+other potentials.
+</P>
+<P>Tersoff files in the <I>potentials</I> directory of the LAMMPS distribution
+have a ".tersoff" suffix.  Lines that are not blank or comments
 (starting with #) define parameters for a triplet of elements.  The
 parameters in a single entry correspond to coefficients in the formula
-above:</p>
-<ul class="simple">
-<li>element 1 (the center atom in a 3-body interaction)</li>
-<li>element 2 (the atom bonded to the center atom)</li>
-<li>element 3 (the atom influencing the 1-2 bond in a bond-order sense)</li>
-<li>m</li>
-<li>gamma</li>
-<li>lambda3 (1/distance units)</li>
-<li>c</li>
-<li>d</li>
-<li>costheta0 (can be a value &lt; -1 or &gt; 1)</li>
-<li>n</li>
-<li>beta</li>
-<li>lambda2 (1/distance units)</li>
-<li>B (energy units)</li>
-<li>R (distance units)</li>
-<li>D (distance units)</li>
-<li>lambda1 (1/distance units)</li>
-<li>A (energy units)</li>
-</ul>
-<p>The n, beta, lambda2, B, lambda1, and A parameters are only used for
+above:
+</P>
+<UL><LI>element 1 (the center atom in a 3-body interaction)
+<LI>element 2 (the atom bonded to the center atom)
+<LI>element 3 (the atom influencing the 1-2 bond in a bond-order sense)
+<LI>m
+<LI>gamma
+<LI>lambda3 (1/distance units)
+<LI>c
+<LI>d
+<LI>costheta0 (can be a value < -1 or > 1)
+<LI>n
+<LI>beta
+<LI>lambda2 (1/distance units)
+<LI>B (energy units)
+<LI>R (distance units)
+<LI>D (distance units)
+<LI>lambda1 (1/distance units)
+<LI>A (energy units) 
+</UL>
+<P>The n, beta, lambda2, B, lambda1, and A parameters are only used for
 two-body interactions.  The m, gamma, lambda3, c, d, and costheta0
 parameters are only used for three-body interactions. The R and D
 parameters are used for both two-body and three-body interactions. The
-non-annotated parameters are unitless.  The value of m must be 3 or 1.</p>
-<p>The Tersoff potential file must contain entries for all the elements
+non-annotated parameters are unitless.  The value of m must be 3 or 1.
+</P>
+<P>The Tersoff potential file must contain entries for all the elements
 listed in the pair_coeff command.  It can also contain entries for
 additional elements not being used in a particular simulation; LAMMPS
-ignores those entries.</p>
-<p>For a single-element simulation, only a single entry is required
+ignores those entries.
+</P>
+<P>For a single-element simulation, only a single entry is required
 (e.g. SiSiSi).  For a two-element simulation, the file must contain 8
 entries (for SiSiSi, SiSiC, SiCSi, SiCC, CSiSi, CSiC, CCSi, CCC), that
 specify Tersoff parameters for all permutations of the two elements
 interacting in three-body configurations.  Thus for 3 elements, 27
-entries would be required, etc.</p>
-<p>As annotated above, the first element in the entry is the center atom
+entries would be required, etc.
+</P>
+<P>As annotated above, the first element in the entry is the center atom
 in a three-body interaction and it is bonded to the 2nd atom and the
 bond is influenced by the 3rd atom.  Thus an entry for SiCC means Si
 bonded to a C with another C atom influencing the bond.  Thus
@@ -246,163 +131,135 @@ three-body parameters for SiCSi and SiSiC entries will not, in
 general, be the same.  The parameters used for the two-body
 interaction come from the entry where the 2nd element is repeated.
 Thus the two-body parameters for Si interacting with C, comes from the
-SiCC entry.</p>
-<p>The parameters used for a particular
+SiCC entry.  
+</P>
+<P>The parameters used for a particular
 three-body interaction come from the entry with the corresponding
 three elements.  The parameters used only for two-body interactions
 (n, beta, lambda2, B, lambda1, and A) in entries whose 2nd and 3rd
 element are different (e.g. SiCSi) are not used for anything and can
-be set to 0.0 if desired.</p>
-<p>Note that the twobody parameters in entries such as SiCC and CSiSi
-are often the same, due to the common use of symmetric mixing rules,
-but this is not always the case. For example, the beta and n parameters in
-Tersoff_2 <a class="reference internal" href="pair_tersoff_zbl.html#tersoff-2"><span>(Tersoff_2)</span></a> are not symmetric.</p>
-<p>We chose the above form so as to enable users to define all commonly
+be set to 0.0 if desired. 
+</P>
+<P>Note that the twobody parameters in entries such as SiCC and CSiSi 
+are often the same, due to the common use of symmetric mixing rules, 
+but this is not always the case. For example, the beta and n parameters in 
+Tersoff_2 <A HREF = "#Tersoff_2">(Tersoff_2)</A> are not symmetric.
+</P>
+<P>We chose the above form so as to enable users to define all commonly
 used variants of the Tersoff potential.  In particular, our form
 reduces to the original Tersoff form when m = 3 and gamma = 1, while
-it reduces to the form of <a class="reference internal" href="pair_tersoff_zbl.html#albe"><span>Albe et al.</span></a> when beta = 1 and m = 1.
+it reduces to the form of <A HREF = "#Albe">Albe et al.</A> when beta = 1 and m = 1.
 Note that in the current Tersoff implementation in LAMMPS, m must be
 specified as either 3 or 1.  Tersoff used a slightly different but
 equivalent form for alloys, which we will refer to as Tersoff_2
-potential <a class="reference internal" href="pair_tersoff_zbl.html#tersoff-2"><span>(Tersoff_2)</span></a>. The <em>tersoff/table</em> style implements
-Tersoff_2 parameterization only.</p>
-<p>LAMMPS parameter values for Tersoff_2 can be obtained as follows:
+potential <A HREF = "#Tersoff_2">(Tersoff_2)</A>. The <I>tersoff/table</I> style implements
+Tersoff_2 parameterization only.
+</P>
+<P>LAMMPS parameter values for Tersoff_2 can be obtained as follows:
 gamma_ijk = omega_ik, lambda3 = 0 and the value of
 m has no effect.  The parameters for species i and j can be calculated
-using the Tersoff_2 mixing rules:</p>
-<img alt="_images/pair_tersoff_2.jpg" class="align-center" src="_images/pair_tersoff_2.jpg" />
-<p>Tersoff_2 parameters R and S must be converted to the LAMMPS
+using the Tersoff_2 mixing rules:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_tersoff_2.jpg">
+</CENTER>
+<P>Tersoff_2 parameters R and S must be converted to the LAMMPS
 parameters R and D (R is different in both forms), using the following
-relations: R=(R&#8217;+S&#8217;)/2 and D=(S&#8217;-R&#8217;)/2, where the primes indicate the
-Tersoff_2 parameters.</p>
-<p>In the potentials directory, the file SiCGe.tersoff provides the
-LAMMPS parameters for Tersoff&#8217;s various versions of Si, as well as his
+relations: R=(R'+S')/2 and D=(S'-R')/2, where the primes indicate the
+Tersoff_2 parameters.
+</P>
+<P>In the potentials directory, the file SiCGe.tersoff provides the
+LAMMPS parameters for Tersoff's various versions of Si, as well as his
 alloy parameters for Si, C, and Ge. This file can be used for pure Si,
 (three different versions), pure C, pure Ge, binary SiC, and binary
 SiGe.  LAMMPS will generate an error if this file is used with any
 combination involving C and Ge, since there are no entries for the GeC
 interactions (Tersoff did not publish parameters for this
 cross-interaction.)  Tersoff files are also provided for the SiC alloy
-(SiC.tersoff) and the GaN (GaN.tersoff) alloys.</p>
-<p>Many thanks to Rutuparna Narulkar, David Farrell, and Xiaowang Zhou
+(SiC.tersoff) and the GaN (GaN.tersoff) alloys.
+</P>
+<P>Many thanks to Rutuparna Narulkar, David Farrell, and Xiaowang Zhou
 for helping clarify how Tersoff parameters for alloys have been
-defined in various papers.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+defined in various papers.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, where types I and J correspond to
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, where types I and J correspond to
 two different element types, mixing is performed by LAMMPS as
-described above from values in the potential file.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift, table, and tail options.</p>
-<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files.  Thus, you
+described above from values in the potential file.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift, table, and tail options.
+</P>
+<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
+files</A>, since it is stored in potential files.  Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This pair style is part of the MANYBODY package.  It is only enabled
+script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>This pair style is part of the MANYBODY package.  It is only enabled
 if LAMMPS was built with that package (which it is by default).  See
-the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>This pair style requires the <a class="reference internal" href="newton.html"><em>newton</em></a> setting to be &#8220;on&#8221;
-for pair interactions.</p>
-<p>The Tersoff potential files provided with LAMMPS (see the potentials
-directory) are parameterized for metal <a class="reference internal" href="units.html"><em>units</em></a>.  You can
+the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
+</P>
+<P>This pair style requires the <A HREF = "newton.html">newton</A> setting to be "on"
+for pair interactions.
+</P>
+<P>The Tersoff potential files provided with LAMMPS (see the potentials
+directory) are parameterized for metal <A HREF = "units.html">units</A>.  You can
 use the Tersoff potential with any LAMMPS units, but you would need to
 create your own Tersoff potential file with coefficients listed in the
-appropriate units if your simulation doesn&#8217;t use &#8220;metal&#8221; units.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="tersoff-1"><strong>(Tersoff_1)</strong> J. Tersoff, Phys Rev B, 37, 6991 (1988).</p>
-<p id="albe"><strong>(Albe)</strong> J. Nord, K. Albe, P. Erhart, and K. Nordlund, J. Phys.:
-Condens. Matter, 15, 5649(2003).</p>
-<p id="tersoff-2"><strong>(Tersoff_2)</strong> J. Tersoff, Phys Rev B, 39, 5566 (1989); errata (PRB 41, 3248)</p>
-</div>
-</div>
+appropriate units if your simulation doesn't use "metal" units.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Tersoff_1"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Tersoff_1)</B> J. Tersoff, Phys Rev B, 37, 6991 (1988).
+</P>
+<A NAME = "Albe"></A>
 
-  <hr/>
+<P><B>(Albe)</B> J. Nord, K. Albe, P. Erhart, and K. Nordlund, J. Phys.:
+Condens. Matter, 15, 5649(2003).
+</P>
+<A NAME = "Tersoff_2"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
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-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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+<P><B>(Tersoff_2)</B> J. Tersoff, Phys Rev B, 39, 5566 (1989); errata (PRB 41, 3248)
+</P>
+</HTML>
diff --git a/doc/pair_tersoff_mod.html b/doc/pair_tersoff_mod.html
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-            
-  <div class="section" id="pair-style-tersoff-mod-command">
-<span id="index-0"></span><h1>pair_style tersoff/mod command<a class="headerlink" href="#pair-style-tersoff-mod-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-tersoff-mod-kk-command">
-<h1>pair_style tersoff/mod/kk command<a class="headerlink" href="#pair-style-tersoff-mod-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-tersoff-mod-omp-command">
-<h1>pair_style tersoff/mod/omp command<a class="headerlink" href="#pair-style-tersoff-mod-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style tersoff/mod
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style tersoff/mod
-pair_coeff * * Si.tersoff.mod Si Si
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>tersoff/mod</em> style computes a bond-order type interatomic
-potential <a class="reference internal" href="#kumagai"><span>(Kumagai)</span></a> based on a 3-body Tersoff potential
-<a class="reference internal" href="pair_tersoff_zbl.html#tersoff-1"><span>(Tersoff_1)</span></a>, <a class="reference internal" href="pair_tersoff_zbl.html#tersoff-2"><span>(Tersoff_2)</span></a> with modified
+
+
+<HR>
+
+<H3>pair_style tersoff/mod command 
+</H3>
+<H3>pair_style tersoff/mod/kk command 
+</H3>
+<H3>pair_style tersoff/mod/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style tersoff/mod 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style tersoff/mod
+pair_coeff * * Si.tersoff.mod Si Si 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>tersoff/mod</I> style computes a bond-order type interatomic
+potential <A HREF = "#Kumagai">(Kumagai)</A> based on a 3-body Tersoff potential
+<A HREF = "#Tersoff_1">(Tersoff_1)</A>, <A HREF = "#Tersoff_2">(Tersoff_2)</A> with modified
 cutoff function and angular-dependent term, giving the energy E of a
-system of atoms as</p>
-<img alt="_images/pair_tersoff_mod.jpg" class="align-center" src="_images/pair_tersoff_mod.jpg" />
-<p>where f_R is a two-body term and f_A includes three-body interactions.
+system of atoms as
+</P>
+<CENTER><IMG SRC = "Eqs/pair_tersoff_mod.jpg">
+</CENTER>
+<P>where f_R is a two-body term and f_A includes three-body interactions.
 The summations in the formula are over all neighbors J and K of atom I
-within a cutoff distance = R + D.</p>
-<p>The modified cutoff function f_C proposed by <a class="reference internal" href="#murty"><span>(Murty)</span></a> and
+within a cutoff distance = R + D.
+</P>
+<P>The modified cutoff function f_C proposed by <A HREF = "#Murty">(Murty)</A> and
 having a continuous second-order differential is employed. The
 angular-dependent term g(theta) was modified to increase the
-flexibility of the potential.</p>
-<p>The <em>tersoff/mod</em> potential is fitted to both the elastic constants
+flexibility of the potential.
+</P>
+<P>The <I>tersoff/mod</I> potential is fitted to both the elastic constants
 and melting point by employing the modified Tersoff potential function
 form in which the angular-dependent term is improved. The model
 performs extremely well in describing the crystalline, liquid, and
-amorphous phases <a class="reference internal" href="#schelling"><span>(Schelling)</span></a>.</p>
-<p>Only a single pair_coeff command is used with the <em>tersoff/mod</em> style
+amorphous phases <A HREF = "#Schelling">(Schelling)</A>.
+</P>
+<P>Only a single pair_coeff command is used with the <I>tersoff/mod</I> style
 which specifies a Tersoff/MOD potential file with parameters for all
 needed elements.  These are mapped to LAMMPS atom types by specifying
 N additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:</p>
-<ul class="simple">
-<li>filename</li>
-<li>N element names = mapping of Tersoff/MOD elements to atom types</li>
-</ul>
-<p>As an example, imagine the Si.tersoff_mod file has Tersoff values for Si.
+where N is the number of LAMMPS atom types:
+</P>
+<UL><LI>filename
+<LI>N element names = mapping of Tersoff/MOD elements to atom types 
+</UL>
+<P>As an example, imagine the Si.tersoff_mod file has Tersoff values for Si.
 If your LAMMPS simulation has 3 Si atoms types, you would use the following
-pair_coeff command:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * Si.tersoff_mod Si Si Si
-</pre></div>
-</div>
-<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+pair_coeff command:
+</P>
+<PRE>pair_coeff * * Si.tersoff_mod Si Si Si 
+</PRE>
+<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The three Si arguments map LAMMPS atom types 1,2,3 to the Si element
 in the Tersoff/MOD file. If a mapping value is specified as NULL, the
-mapping is not performed.  This can be used when a <em>tersoff/mod</em>
-potential is used as part of the <em>hybrid</em> pair style. The NULL values
+mapping is not performed.  This can be used when a <I>tersoff/mod</I>
+potential is used as part of the <I>hybrid</I> pair style. The NULL values
 are placeholders for atom types that will be used with other
-potentials.</p>
-<p>Tersoff/MOD file in the <em>potentials</em> directory of the LAMMPS
-distribution have a &#8221;.tersoff.mod&#8221; suffix.  Lines that are not blank
+potentials.
+</P>
+<P>Tersoff/MOD file in the <I>potentials</I> directory of the LAMMPS
+distribution have a ".tersoff.mod" suffix.  Lines that are not blank
 or comments (starting with #) define parameters for a triplet of
 elements.  The parameters in a single entry correspond to coefficients
-in the formula above:</p>
-<ul class="simple">
-<li>element 1 (the center atom in a 3-body interaction)</li>
-<li>element 2 (the atom bonded to the center atom)</li>
-<li>element 3 (the atom influencing the 1-2 bond in a bond-order sense)</li>
-<li>beta</li>
-<li>alpha</li>
-<li>h</li>
-<li>eta</li>
-<li>beta_ters = 1 (dummy parameter)</li>
-<li>lambda2 (1/distance units)</li>
-<li>B (energy units)</li>
-<li>R (distance units)</li>
-<li>D (distance units)</li>
-<li>lambda1 (1/distance units)</li>
-<li>A (energy units)</li>
-<li>n</li>
-<li>c1</li>
-<li>c2</li>
-<li>c3</li>
-<li>c4</li>
-<li>c5</li>
-</ul>
-<p>The n, eta, lambda2, B, lambda1, and A parameters are only used for
+in the formula above:
+</P>
+<UL><LI>element 1 (the center atom in a 3-body interaction)
+<LI>element 2 (the atom bonded to the center atom)
+<LI>element 3 (the atom influencing the 1-2 bond in a bond-order sense)
+<LI>beta
+<LI>alpha
+<LI>h
+<LI>eta
+<LI>beta_ters = 1 (dummy parameter)
+<LI>lambda2 (1/distance units)
+<LI>B (energy units)
+<LI>R (distance units)
+<LI>D (distance units)
+<LI>lambda1 (1/distance units)
+<LI>A (energy units)
+<LI>n
+<LI>c1
+<LI>c2
+<LI>c3
+<LI>c4
+<LI>c5 
+</UL>
+<P>The n, eta, lambda2, B, lambda1, and A parameters are only used for
 two-body interactions.  The beta, alpha, c1, c2, c3, c4, c5, h
 parameters are only used for three-body interactions. The R and D
 parameters are used for both two-body and three-body interactions. The
-non-annotated parameters are unitless.</p>
-<p>The Tersoff/MOD potential file must contain entries for all the elements
+non-annotated parameters are unitless.
+</P>
+<P>The Tersoff/MOD potential file must contain entries for all the elements
 listed in the pair_coeff command.  It can also contain entries for
 additional elements not being used in a particular simulation; LAMMPS
-ignores those entries.</p>
-<p>For a single-element simulation, only a single entry is required
-(e.g. SiSiSi). As annotated above, the first element in the entry is
-the center atom in a three-body interaction and it is bonded to the
-2nd atom and the bond is influenced by the 3rd atom.  Thus an entry
-for SiSiSi means Si bonded to a Si with another Si atom influencing the bond.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+ignores those entries.
+</P>
+<P>For a single-element simulation, only a single entry is required
+(e.g. SiSiSi). As annotated above, the first element in the entry is 
+the center atom in a three-body interaction and it is bonded to the 
+2nd atom and the bond is influenced by the 3rd atom.  Thus an entry 
+for SiSiSi means Si bonded to a Si with another Si atom influencing the bond.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift, table, and tail options.</p>
-<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files.  Thus, you
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift, table, and tail options.
+</P>
+<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
+files</A>, since it is stored in potential files.  Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This pair style is part of the MANYBODY package.  It is only enabled
+script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>This pair style is part of the MANYBODY package.  It is only enabled
 if LAMMPS was built with that package (which it is by default).  See
-the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>This pair style requires the <a class="reference internal" href="newton.html"><em>newton</em></a> setting to be &#8220;on&#8221;
-for pair interactions.</p>
-<p>The Tersoff/MOD potential files provided with LAMMPS (see the potentials
-directory) are parameterized for metal <a class="reference internal" href="units.html"><em>units</em></a>.  You can
+the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
+</P>
+<P>This pair style requires the <A HREF = "newton.html">newton</A> setting to be "on"
+for pair interactions.
+</P>
+<P>The Tersoff/MOD potential files provided with LAMMPS (see the potentials
+directory) are parameterized for metal <A HREF = "units.html">units</A>.  You can
 use the Tersoff/MOD potential with any LAMMPS units, but you would need to
 create your own Tersoff/MOD potential file with coefficients listed in the
-appropriate units if your simulation doesn&#8217;t use &#8220;metal&#8221; units.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="kumagai"><strong>(Kumagai)</strong> T. Kumagai, S. Izumi, S. Hara, S. Sakai,
-Comp. Mat. Science, 39, 457 (2007).</p>
-<p id="tersoff-1"><strong>(Tersoff_1)</strong> J. Tersoff, Phys Rev B, 37, 6991 (1988).</p>
-<p id="tersoff-2"><strong>(Tersoff_2)</strong> J. Tersoff, Phys Rev B, 38, 9902 (1988).</p>
-<p id="murty"><strong>(Murty)</strong> M.V.R. Murty, H.A. Atwater, Phys Rev B, 51, 4889 (1995).</p>
-<p id="schelling"><strong>(Schelling)</strong> Patrick K. Schelling, Comp. Mat. Science, 44, 274 (2008).</p>
-</div>
-</div>
+appropriate units if your simulation doesn't use "metal" units.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Kumagai"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Kumagai)</B> T. Kumagai, S. Izumi, S. Hara, S. Sakai,
+Comp. Mat. Science, 39, 457 (2007).
+</P>
+<A NAME = "Tersoff_1"></A>
 
-  <hr/>
+<P><B>(Tersoff_1)</B> J. Tersoff, Phys Rev B, 37, 6991 (1988). 
+</P>
+<A NAME = "Tersoff_2"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+<P><B>(Tersoff_2)</B> J. Tersoff, Phys Rev B, 38, 9902 (1988). 
+</P>
+<A NAME = "Murty"></A>
 
-</footer>
+<P><B>(Murty)</B> M.V.R. Murty, H.A. Atwater, Phys Rev B, 51, 4889 (1995). 
+</P>
+<A NAME = "Schelling"></A>
 
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
-
-  
-
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-        var DOCUMENTATION_OPTIONS = {
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\ No newline at end of file
+<P><B>(Schelling)</B> Patrick K. Schelling, Comp. Mat. Science, 44, 274 (2008).
+</P>
+</HTML>
diff --git a/doc/pair_tersoff_zbl.html b/doc/pair_tersoff_zbl.html
index 5985d6767e..3374f89148 100644
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@@ -1,164 +1,46 @@
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-            
-  <div class="section" id="pair-style-tersoff-zbl-command">
-<span id="index-0"></span><h1>pair_style tersoff/zbl command<a class="headerlink" href="#pair-style-tersoff-zbl-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-tersoff-zbl-kk-command">
-<h1>pair_style tersoff/zbl/kk command<a class="headerlink" href="#pair-style-tersoff-zbl-kk-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-tersoff-zbl-omp-command">
-<h1>pair_style tersoff/zbl/omp command<a class="headerlink" href="#pair-style-tersoff-zbl-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style tersoff/zbl
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style tersoff/zbl
-pair_coeff * * SiC.tersoff.zbl Si C Si
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>tersoff/zbl</em> style computes a 3-body Tersoff potential
-<a class="reference internal" href="#tersoff-1"><span>(Tersoff_1)</span></a> with a close-separation pairwise modification
+
+
+<HR>
+
+<H3>pair_style tersoff/zbl command 
+</H3>
+<H3>pair_style tersoff/zbl/kk command 
+</H3>
+<H3>pair_style tersoff/zbl/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style tersoff/zbl 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style tersoff/zbl
+pair_coeff * * SiC.tersoff.zbl Si C Si 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>tersoff/zbl</I> style computes a 3-body Tersoff potential
+<A HREF = "#Tersoff_1">(Tersoff_1)</A> with a close-separation pairwise modification
 based on a Coulomb potential and the Ziegler-Biersack-Littmark
-universal screening function <a class="reference internal" href="#zbl"><span>(ZBL)</span></a>, giving the energy E of a
-system of atoms as</p>
-<img alt="_images/pair_tersoff_zbl.jpg" class="align-center" src="_images/pair_tersoff_zbl.jpg" />
-<p>The f_F term is a fermi-like function used to smoothly connect the ZBL
+universal screening function <A HREF = "#ZBL">(ZBL)</A>, giving the energy E of a
+system of atoms as
+</P>
+<CENTER><IMG SRC = "Eqs/pair_tersoff_zbl.jpg">
+</CENTER>
+<P>The f_F term is a fermi-like function used to smoothly connect the ZBL
 repulsive potential with the Tersoff potential.  There are 2
-parameters used to adjust it: A_F and r_C.  A_F controls how &#8220;sharp&#8221;
+parameters used to adjust it: A_F and r_C.  A_F controls how "sharp"
 the transition is between the two, and r_C is essentially the cutoff
-for the ZBL potential.</p>
-<p>For the ZBL portion, there are two terms. The first is the Coulomb
+for the ZBL potential.
+</P>
+<P>For the ZBL portion, there are two terms. The first is the Coulomb
 repulsive term, with Z1, Z2 as the number of protons in each nucleus,
 e as the electron charge (1 for metal and real units) and epsilon0 as
 the permittivity of vacuum.  The second part is the ZBL universal
@@ -166,82 +48,89 @@ screening function, with a0 being the Bohr radius (typically 0.529
 Angstroms), and the remainder of the coefficients provided by the
 original paper.  This screening function should be applicable to most
 systems.  However, it is only accurate for small separations
-(i.e. less than 1 Angstrom).</p>
-<p>For the Tersoff portion, f_R is a two-body term and f_A includes
+(i.e. less than 1 Angstrom).
+</P>
+<P>For the Tersoff portion, f_R is a two-body term and f_A includes
 three-body interactions. The summations in the formula are over all
-neighbors J and K of atom I within a cutoff distance = R + D.</p>
-<p>Only a single pair_coeff command is used with the <em>tersoff/zbl</em> style
+neighbors J and K of atom I within a cutoff distance = R + D.
+</P>
+<P>Only a single pair_coeff command is used with the <I>tersoff/zbl</I> style
 which specifies a Tersoff/ZBL potential file with parameters for all
 needed elements.  These are mapped to LAMMPS atom types by specifying
 N additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:</p>
-<ul class="simple">
-<li>filename</li>
-<li>N element names = mapping of Tersoff/ZBL elements to atom types</li>
-</ul>
-<p>See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways
-to specify the path for the potential file.</p>
-<p>As an example, imagine the SiC.tersoff.zbl file has Tersoff/ZBL values
+where N is the number of LAMMPS atom types:
+</P>
+<UL><LI>filename
+<LI>N element names = mapping of Tersoff/ZBL elements to atom types 
+</UL>
+<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
+to specify the path for the potential file.
+</P>
+<P>As an example, imagine the SiC.tersoff.zbl file has Tersoff/ZBL values
 for Si and C.  If your LAMMPS simulation has 4 atoms types and you
 want the 1st 3 to be Si, and the 4th to be C, you would use the
-following pair_coeff command:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * SiC.tersoff Si Si Si C
-</pre></div>
-</div>
-<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+following pair_coeff command:
+</P>
+<PRE>pair_coeff * * SiC.tersoff Si Si Si C 
+</PRE>
+<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The first three Si arguments map LAMMPS atom types 1,2,3 to the Si
 element in the Tersoff/ZBL file.  The final C argument maps LAMMPS
 atom type 4 to the C element in the Tersoff/ZBL file.  If a mapping
 value is specified as NULL, the mapping is not performed.  This can be
-used when a <em>tersoff/zbl</em> potential is used as part of the <em>hybrid</em>
+used when a <I>tersoff/zbl</I> potential is used as part of the <I>hybrid</I>
 pair style.  The NULL values are placeholders for atom types that will
-be used with other potentials.</p>
-<p>Tersoff/ZBL files in the <em>potentials</em> directory of the LAMMPS
-distribution have a &#8221;.tersoff.zbl&#8221; suffix.  Lines that are not blank
+be used with other potentials.
+</P>
+<P>Tersoff/ZBL files in the <I>potentials</I> directory of the LAMMPS
+distribution have a ".tersoff.zbl" suffix.  Lines that are not blank
 or comments (starting with #) define parameters for a triplet of
 elements.  The parameters in a single entry correspond to coefficients
-in the formula above:</p>
-<ul class="simple">
-<li>element 1 (the center atom in a 3-body interaction)</li>
-<li>element 2 (the atom bonded to the center atom)</li>
-<li>element 3 (the atom influencing the 1-2 bond in a bond-order sense)</li>
-<li>m</li>
-<li>gamma</li>
-<li>lambda3 (1/distance units)</li>
-<li>c</li>
-<li>d</li>
-<li>costheta0 (can be a value &lt; -1 or &gt; 1)</li>
-<li>n</li>
-<li>beta</li>
-<li>lambda2 (1/distance units)</li>
-<li>B (energy units)</li>
-<li>R (distance units)</li>
-<li>D (distance units)</li>
-<li>lambda1 (1/distance units)</li>
-<li>A (energy units)</li>
-<li>Z_i</li>
-<li>Z_j</li>
-<li>ZBLcut (distance units)</li>
-<li>ZBLexpscale (1/distance units)</li>
-</ul>
-<p>The n, beta, lambda2, B, lambda1, and A parameters are only used for
+in the formula above:
+</P>
+<UL><LI>element 1 (the center atom in a 3-body interaction)
+<LI>element 2 (the atom bonded to the center atom)
+<LI>element 3 (the atom influencing the 1-2 bond in a bond-order sense)
+<LI>m
+<LI>gamma
+<LI>lambda3 (1/distance units)
+<LI>c
+<LI>d
+<LI>costheta0 (can be a value < -1 or > 1)
+<LI>n
+<LI>beta
+<LI>lambda2 (1/distance units)
+<LI>B (energy units)
+<LI>R (distance units)
+<LI>D (distance units)
+<LI>lambda1 (1/distance units)
+<LI>A (energy units) 
+<LI>Z_i
+<LI>Z_j
+<LI>ZBLcut (distance units)
+<LI>ZBLexpscale (1/distance units) 
+</UL>
+<P>The n, beta, lambda2, B, lambda1, and A parameters are only used for
 two-body interactions.  The m, gamma, lambda3, c, d, and costheta0
 parameters are only used for three-body interactions. The R and D
 parameters are used for both two-body and three-body interactions. The
 Z_i,Z_j, ZBLcut, ZBLexpscale parameters are used in the ZBL repulsive
 portion of the potential and in the Fermi-like function.  The
-non-annotated parameters are unitless.  The value of m must be 3 or 1.</p>
-<p>The Tersoff/ZBL potential file must contain entries for all the
+non-annotated parameters are unitless.  The value of m must be 3 or 1.
+</P>
+<P>The Tersoff/ZBL potential file must contain entries for all the
 elements listed in the pair_coeff command.  It can also contain
 entries for additional elements not being used in a particular
-simulation; LAMMPS ignores those entries.</p>
-<p>For a single-element simulation, only a single entry is required
+simulation; LAMMPS ignores those entries.
+</P>
+<P>For a single-element simulation, only a single entry is required
 (e.g. SiSiSi).  For a two-element simulation, the file must contain 8
 entries (for SiSiSi, SiSiC, SiCSi, SiCC, CSiSi, CSiC, CCSi, CCC), that
 specify Tersoff parameters for all permutations of the two elements
 interacting in three-body configurations.  Thus for 3 elements, 27
-entries would be required, etc.</p>
-<p>As annotated above, the first element in the entry is the center atom
+entries would be required, etc.
+</P>
+<P>As annotated above, the first element in the entry is the center atom
 in a three-body interaction and it is bonded to the 2nd atom and the
 bond is influenced by the 3rd atom.  Thus an entry for SiCC means Si
 bonded to a C with another C atom influencing the bond.  Thus
@@ -249,166 +138,141 @@ three-body parameters for SiCSi and SiSiC entries will not, in
 general, be the same.  The parameters used for the two-body
 interaction come from the entry where the 2nd element is repeated.
 Thus the two-body parameters for Si interacting with C, comes from the
-SiCC entry.</p>
-<p>The parameters used for a particular
+SiCC entry.  
+</P>
+<P>The parameters used for a particular
 three-body interaction come from the entry with the corresponding
 three elements.  The parameters used only for two-body interactions
 (n, beta, lambda2, B, lambda1, and A) in entries whose 2nd and 3rd
 element are different (e.g. SiCSi) are not used for anything and can
-be set to 0.0 if desired.</p>
-<p>Note that the twobody parameters in entries such as SiCC and CSiSi
-are often the same, due to the common use of symmetric mixing rules,
-but this is not always the case. For example, the beta and n parameters in
-Tersoff_2 <a class="reference internal" href="#tersoff-2"><span>(Tersoff_2)</span></a> are not symmetric.</p>
-<p>We chose the above form so as to enable users to define all commonly
+be set to 0.0 if desired.
+</P>
+<P>Note that the twobody parameters in entries such as SiCC and CSiSi 
+are often the same, due to the common use of symmetric mixing rules, 
+but this is not always the case. For example, the beta and n parameters in 
+Tersoff_2 <A HREF = "#Tersoff_2">(Tersoff_2)</A> are not symmetric.
+</P>
+<P>We chose the above form so as to enable users to define all commonly
 used variants of the Tersoff portion of the potential.  In particular,
 our form reduces to the original Tersoff form when m = 3 and gamma =
-1, while it reduces to the form of <a class="reference internal" href="#albe"><span>Albe et al.</span></a> when beta = 1
+1, while it reduces to the form of <A HREF = "#Albe">Albe et al.</A> when beta = 1
 and m = 1.  Note that in the current Tersoff implementation in LAMMPS,
 m must be specified as either 3 or 1.  Tersoff used a slightly
 different but equivalent form for alloys, which we will refer to as
-Tersoff_2 potential <a class="reference internal" href="#tersoff-2"><span>(Tersoff_2)</span></a>.</p>
-<p>LAMMPS parameter values for Tersoff_2 can be obtained as follows:
+Tersoff_2 potential <A HREF = "#Tersoff_2">(Tersoff_2)</A>.
+</P>
+<P>LAMMPS parameter values for Tersoff_2 can be obtained as follows:
 gamma = omega_ijk, lambda3 = 0 and the value of
 m has no effect.  The parameters for species i and j can be calculated
-using the Tersoff_2 mixing rules:</p>
-<img alt="_images/pair_tersoff_2.jpg" class="align-center" src="_images/pair_tersoff_2.jpg" />
-<p>Tersoff_2 parameters R and S must be converted to the LAMMPS
+using the Tersoff_2 mixing rules:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_tersoff_2.jpg">
+</CENTER>
+<P>Tersoff_2 parameters R and S must be converted to the LAMMPS
 parameters R and D (R is different in both forms), using the following
-relations: R=(R&#8217;+S&#8217;)/2 and D=(S&#8217;-R&#8217;)/2, where the primes indicate the
-Tersoff_2 parameters.</p>
-<p>In the potentials directory, the file SiCGe.tersoff provides the
-LAMMPS parameters for Tersoff&#8217;s various versions of Si, as well as his
+relations: R=(R'+S')/2 and D=(S'-R')/2, where the primes indicate the
+Tersoff_2 parameters.
+</P>
+<P>In the potentials directory, the file SiCGe.tersoff provides the
+LAMMPS parameters for Tersoff's various versions of Si, as well as his
 alloy parameters for Si, C, and Ge. This file can be used for pure Si,
 (three different versions), pure C, pure Ge, binary SiC, and binary
 SiGe.  LAMMPS will generate an error if this file is used with any
 combination involving C and Ge, since there are no entries for the GeC
 interactions (Tersoff did not publish parameters for this
 cross-interaction.)  Tersoff files are also provided for the SiC alloy
-(SiC.tersoff) and the GaN (GaN.tersoff) alloys.</p>
-<p>Many thanks to Rutuparna Narulkar, David Farrell, and Xiaowang Zhou
+(SiC.tersoff) and the GaN (GaN.tersoff) alloys.
+</P>
+<P>Many thanks to Rutuparna Narulkar, David Farrell, and Xiaowang Zhou
 for helping clarify how Tersoff parameters for alloys have been
 defined in various papers.  Also thanks to Ram Devanathan for
-providing the base ZBL implementation.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+providing the base ZBL implementation.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, where types I and J correspond to
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, where types I and J correspond to
 two different element types, mixing is performed by LAMMPS as
-described above from values in the potential file.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift, table, and tail options.</p>
-<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files.  Thus, you
+described above from values in the potential file.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift, table, and tail options.
+</P>
+<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
+files</A>, since it is stored in potential files.  Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This pair style is part of the MANYBODY package.  It is only enabled
+script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>This pair style is part of the MANYBODY package.  It is only enabled
 if LAMMPS was built with that package (which it is by default).  See
-the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>This pair style requires the <a class="reference internal" href="newton.html"><em>newton</em></a> setting to be &#8220;on&#8221;
-for pair interactions.</p>
-<p>The Tersoff/ZBL potential files provided with LAMMPS (see the
-potentials directory) are parameterized for metal <a class="reference internal" href="units.html"><em>units</em></a>.
+the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
+</P>
+<P>This pair style requires the <A HREF = "newton.html">newton</A> setting to be "on"
+for pair interactions.
+</P>
+<P>The Tersoff/ZBL potential files provided with LAMMPS (see the
+potentials directory) are parameterized for metal <A HREF = "units.html">units</A>.
 You can use the Tersoff potential with any LAMMPS units, but you would
 need to create your own Tersoff potential file with coefficients
-listed in the appropriate units if your simulation doesn&#8217;t use &#8220;metal&#8221;
-units.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="tersoff-1"><strong>(Tersoff_1)</strong> J. Tersoff, Phys Rev B, 37, 6991 (1988).</p>
-<p id="zbl"><strong>(ZBL)</strong> J.F. Ziegler, J.P. Biersack, U. Littmark, &#8216;Stopping and Ranges
-of Ions in Matter&#8217; Vol 1, 1985, Pergamon Press.</p>
-<p id="albe"><strong>(Albe)</strong> J. Nord, K. Albe, P. Erhart and K. Nordlund, J. Phys.:
-Condens. Matter, 15, 5649(2003).</p>
-<p id="tersoff-2"><strong>(Tersoff_2)</strong> J. Tersoff, Phys Rev B, 39, 5566 (1989); errata (PRB 41, 3248)</p>
-</div>
-</div>
+listed in the appropriate units if your simulation doesn't use "metal"
+units.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Tersoff_1"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Tersoff_1)</B> J. Tersoff, Phys Rev B, 37, 6991 (1988).
+</P>
+<A NAME = "ZBL"></A>
 
-  <hr/>
+<P><B>(ZBL)</B> J.F. Ziegler, J.P. Biersack, U. Littmark, 'Stopping and Ranges
+of Ions in Matter' Vol 1, 1985, Pergamon Press.
+</P>
+<A NAME = "Albe"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+<P><B>(Albe)</B> J. Nord, K. Albe, P. Erhart and K. Nordlund, J. Phys.:
+Condens. Matter, 15, 5649(2003).
+</P>
+<A NAME = "Tersoff_2"></A>
 
-</footer>
-
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
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-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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\ No newline at end of file
+<P><B>(Tersoff_2)</B> J. Tersoff, Phys Rev B, 39, 5566 (1989); errata (PRB 41, 3248)
+</P>
+</HTML>
diff --git a/doc/pair_thole.html b/doc/pair_thole.html
index b37b585729..2fa01d9e86 100644
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-            
-  <div class="section" id="pair-style-thole-command">
-<span id="index-0"></span><h1>pair_style thole command<a class="headerlink" href="#pair-style-thole-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style thole damp cutoff
-</pre></div>
-</div>
-<ul class="simple">
-<li>thole = style name</li>
-<li>damp = global damping parameter</li>
-<li>cutoff = global cutoff</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid/overlay ... thole 2.6 12.0
+
+
+<HR>
+
+<H3>pair_style thole command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style thole damp cutoff 
+</PRE>
+<UL><LI>thole = style name
+<LI>damp = global damping parameter
+<LI>cutoff = global cutoff 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style hybrid/overlay ... thole 2.6 12.0
 pair_coeff 1 1 thole 1.0
 pair_coeff 1 2 thole 1.0 2.6 10.0
-pair_coeff * 2 thole 1.0 2.6
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>The <em>thole</em> pair style is meant to be used with force fields that
+pair_coeff * 2 thole 1.0 2.6 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>The <I>thole</I> pair style is meant to be used with force fields that
 include explicit polarization through Drude dipoles.  This link
-describes how to use the <a class="reference internal" href="tutorial_drude.html"><em>thermalized Drude oscillator model</em></a> in LAMMPS and polarizable models in LAMMPS
-are discussed in <a class="reference internal" href="Section_howto.html#howto-25"><span>this Section</span></a>.</p>
-<p>The <em>thole</em> pair style should be used as a sub-style within in the
-<a class="reference internal" href="pair_hybrid.html"><em>pair_hybrid/overlay</em></a> command, in conjunction with a
+describes how to use the <A HREF = "tutorial_drude.html">thermalized Drude oscillator
+model</A> in LAMMPS and polarizable models in LAMMPS
+are discussed in <A HREF = "Section_howto.html#howto_25">this Section</A>.
+</P>
+<P>The <I>thole</I> pair style should be used as a sub-style within in the
+<A HREF = "pair_hybrid.html">pair_hybrid/overlay</A> command, in conjunction with a
 main pair style including Coulomb interactions, i.e. any pair style
-containing <em>coul/cut</em> or <em>coul/long</em> in its style name.</p>
-<p>The <em>thole</em> pair style computes the Coulomb interaction damped at
-short distances by a function</p>
-<p>begin{equation} T_{ij}(r_{ij}) = 1 - left( 1 +
-frac{s_{ij} r_{ij} }{2} right)
-exp left( - s_{ij} r_{ij} right) end{equation}</p>
-<p>This function results from an adaptation to point charges
-<a class="reference internal" href="tutorial_drude.html#noskov"><span>(Noskov)</span></a> of the dipole screening scheme originally proposed
-by <a class="reference internal" href="tutorial_drude.html#thole"><span>Thole</span></a>. The scaling coefficient (s_{ij} ) is determined
-by the polarizability of the atoms, ( alpha_i ), and by a Thole
-damping parameter ( a ).  This Thole damping parameter usually takes
+containing <I>coul/cut</I> or <I>coul/long</I> in its style name.
+</P>
+<P>The <I>thole</I> pair style computes the Coulomb interaction damped at
+short distances by a function
+</P>
+<P>\begin{equation} T_{ij}(r_{ij}) = 1 - \left( 1 +
+\frac{s_{ij} r_{ij} }{2} \right)
+\exp \left( - s_{ij} r_{ij} \right) \end{equation}
+</P>
+<P>This function results from an adaptation to point charges
+<A HREF = "#Noskov">(Noskov)</A> of the dipole screening scheme originally proposed
+by <A HREF = "#Thole">Thole</A>. The scaling coefficient \(s_{ij} \) is determined
+by the polarizability of the atoms, \( \alpha_i \), and by a Thole
+damping parameter \( a \).  This Thole damping parameter usually takes
 a value of 2.6, but in certain force fields the value can depend upon
 the atom types. The mixing rule for Thole damping parameters is the
 arithmetic average, and for polarizabilities the geometric average
-between the atom-specific values.</p>
-<p>begin{equation} s_{ij} = frac{ a_{ij} }{
-(alpha_{ij})^{1/3} } = frac{ (a_i + a_j)/2 }{
-[(alpha_ialpha_j)^{1/2}]^{1/3} } end{equation}</p>
-<p>The damping function is only applied to the interactions between the
+between the atom-specific values.
+</P>
+<P>\begin{equation} s_{ij} = \frac{ a_{ij} }{
+(\alpha_{ij})^{1/3} } = \frac{ (a_i + a_j)/2 }{
+[(\alpha_i\alpha_j)^{1/2}]^{1/3} } \end{equation}
+</P>
+<P>The damping function is only applied to the interactions between the
 point charges representing the induced dipoles on polarizable sites,
-that is, charges on Drude particles, ( q_{D,i} ), and opposite
-charges, ( -q_{D,i} ), located on the respective core particles
+that is, charges on Drude particles, \( q_{D,i} \), and opposite
+charges, \( -q_{D,i} \), located on the respective core particles
 (to which each Drude particle is bonded). Therefore, Thole screening
-is not applied to the full charge of the core particle ( q_i ), but
-only to the ( -q_{D,i} ) part of it.</p>
-<p>The interactions between core charges are subject to the weighting
-factors set by the <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command. The
+is not applied to the full charge of the core particle \( q_i \), but
+only to the \( -q_{D,i} \) part of it.
+</P>
+<P>The interactions between core charges are subject to the weighting
+factors set by the <A HREF = "special_bonds.html">special_bonds</A> command. The
 interactions between Drude particles and core charges or
 non-polarizable atoms are also subject to these weighting factors. The
 Drude particles inherit the 1-2, 1-3 and 1-4 neighbor relations from
-their respective cores.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the example
-above.</p>
-<ul class="simple">
-<li>alpha (distance units^3)</li>
-<li>damp</li>
-<li>cutoff (distance units)</li>
-</ul>
-<p>The last two coefficients are optional.  If not specified the global
+their respective cores.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the example
+above.
+</P>
+<UL><LI>alpha (distance units^3)
+<LI>damp
+<LI>cutoff (distance units) 
+</UL>
+<P>The last two coefficients are optional.  If not specified the global
 Thole damping parameter or global cutoff specified in the pair_style
 command are used. In order to specify a cutoff (third argument) a damp
-parameter (second argument) must also be specified.</p>
-<p><strong>Mixing</strong>:</p>
-<p>The <em>thole</em> pair style does not support mixing.  Thus, coefficients
-for all I,J pairs must be specified explicitly.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>These pair styles are part of the USER-DRUDE package. They are only
-enabled if LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>This pair_style should currently not be used with the <a class="reference internal" href="dihedral_charmm.html"><em>charmm dihedral style</em></a> if the latter non-zero 1-4 weighting
-factors. This is because the <em>thole</em> pair style does not know which
-pairs are 1-4 partners of which dihedrals.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_drude.html"><em>fix drude</em></a>, <a class="reference internal" href="fix_langevin_drude.html"><em>fix langevin/drude</em></a>, <a class="reference internal" href="fix_drude_transform.html"><em>fix drude/transform</em></a>, <a class="reference internal" href="compute_temp_drude.html"><em>compute temp/drude</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="noskov"><strong>(Noskov)</strong> Noskov, Lamoureux and Roux, J Phys Chem B, 109, 6705 (2005).</p>
-<p id="thole"><strong>(Thole)</strong> Chem Phys, 59, 341 (1981).</p>
-</div>
-</div>
+parameter (second argument) must also be specified.
+</P>
+<P><B>Mixing</B>:
+</P>
+<P>The <I>thole</I> pair style does not support mixing.  Thus, coefficients
+for all I,J pairs must be specified explicitly.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>These pair styles are part of the USER-DRUDE package. They are only
+enabled if LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>This pair_style should currently not be used with the <A HREF = "dihedral_charmm.html">charmm dihedral
+style</A> if the latter non-zero 1-4 weighting
+factors. This is because the <I>thole</I> pair style does not know which
+pairs are 1-4 partners of which dihedrals.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_drude.html">fix drude</A>, <A HREF = "fix_langevin_drude.html">fix
+langevin/drude</A>, <A HREF = "fix_drude_transform.html">fix
+drude/transform</A>, <A HREF = "compute_temp_drude.html">compute
+temp/drude</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Noskov"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Noskov)</B> Noskov, Lamoureux and Roux, J Phys Chem B, 109, 6705 (2005).
+</P>
+<A NAME = "Thole"></A>
 
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
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-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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\ No newline at end of file
+<P><B>(Thole)</B> Chem Phys, 59, 341 (1981).
+</P>
+</HTML>
diff --git a/doc/pair_tri_lj.html b/doc/pair_tri_lj.html
index 5c2f8f7ef5..98a230c736 100644
--- a/doc/pair_tri_lj.html
+++ b/doc/pair_tri_lj.html
@@ -1,170 +1,53 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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-            
-  <div class="section" id="pair-style-tri-lj-command">
-<span id="index-0"></span><h1>pair_style tri/lj command<a class="headerlink" href="#pair-style-tri-lj-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-tri-lj-omp-command">
-<h1>pair_style tri/lj/omp command<a class="headerlink" href="#pair-style-tri-lj-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style tri/lj cutoff
-</pre></div>
-</div>
-<p>cutoff = global cutoff for interactions (distance units)</p>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style tri/lj 3.0
+
+
+<HR>
+
+<H3>pair_style tri/lj command 
+</H3>
+<H3>pair_style tri/lj/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style tri/lj cutoff 
+</PRE>
+<P>cutoff = global cutoff for interactions (distance units)
+</P>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style tri/lj 3.0
 pair_coeff * * 1.0 1.0
-pair_coeff 1 1 1.0 1.5 2.5
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>tri/lj</em> treats particles which are triangles as a set of small
+pair_coeff 1 1 1.0 1.5 2.5 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>tri/lj</I> treats particles which are triangles as a set of small
 spherical particles that tile the triangle surface as explained below.
 Interactions between two triangles, each with N1 and N2 spherical
 particles, are calculated as the pairwise sum of N1*N2 Lennard-Jones
 interactions.  Interactions between a triangle with N spherical
 particles and a point particle are treated as the pairwise sum of N
-Lennard-Jones interactions.  See the <a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut</em></a>
-doc page for the definition of Lennard-Jones interactions.</p>
-<p>The cutoff distance for an interaction between 2 triangles, or between
+Lennard-Jones interactions.  See the <A HREF = "pair_lj.html">pair_style lj/cut</A>
+doc page for the definition of Lennard-Jones interactions.
+</P>
+<P>The cutoff distance for an interaction between 2 triangles, or between
 a triangle and a point particle, is calculated from the position of
 the triangle (its centroid), not between pairs of individual spheres
 comprising the triangle.  Thus an interaction is either calculated in
-its entirety or not at all.</p>
-<p>The set of non-overlapping spherical particles that represent a
+its entirety or not at all.
+</P>
+<P>The set of non-overlapping spherical particles that represent a
 triangle, for purposes of this pair style, are generated in the
 following manner.  Assume the triangle is of type I, and sigma_II has
 been specified.  We want a set of spheres with centers in the plane of
 the triangle, none of them larger in diameter than sigma_II, which
-completely cover the triangle&#8217;s area, but with minimial overlap and a
+completely cover the triangle's area, but with minimial overlap and a
 minimal total number of spheres.  This is done in a recursive manner.
 Place a sphere at the centroid of the original triangle.  Calculate
 what diameter it must have to just cover all 3 corner points of the
@@ -176,130 +59,87 @@ process on each sub-triangle, recursing as far as needed to generate a
 set of covering spheres.  When finished, the original criteria are
 met, and the set of covering spheres shoule be near minimal in number
 and overlap, at least for input triangles with a reasonable
-aspect-ratio.</p>
-<p>The LJ interaction between 2 spheres on different triangles of types
+aspect-ratio.
+</P>
+<P>The LJ interaction between 2 spheres on different triangles of types
 I,J is computed with an arithmetic mixing of the sigma values of the 2
 spheres and using the specified epsilon value for I,J atom types.
 Note that because the sigma values for triangles spheres is computed
-using only sigma_II values, specific to the triangles&#8217;s type, this
+using only sigma_II values, specific to the triangles's type, this
 means that any specified sigma_IJ values (for I != J) are effectively
-ignored.</p>
-<p>For style <em>tri/lj</em>, the following coefficients must be defined for
-each pair of atoms types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command
+ignored.
+</P>
+<P>For style <I>tri/lj</I>, the following coefficients must be defined for
+each pair of atoms types via the <A HREF = "pair_coeff.html">pair_coeff</A> command
 as in the examples above, or in the data file or restart files read by
-the <a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands:</p>
-<ul class="simple">
-<li>epsilon (energy units)</li>
-<li>sigma (distance units)</li>
-<li>cutoff (distance units)</li>
-</ul>
-<p>The last coefficient is optional.  If not specified, the global cutoff
-is used.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+the <A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands:
+</P>
+<UL><LI>epsilon (energy units)
+<LI>sigma (distance units)
+<LI>cutoff (distance units) 
+</UL>
+<P>The last coefficient is optional.  If not specified, the global cutoff
+is used.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distance for all of this pair style can be mixed.  The
-default mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command for
-details.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
-shift, table, and tail options.</p>
-<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This style is part of the ASPHERE package.  It is only enabled if
-LAMMPS was built with that package.  See the <span class="xref std std-ref">Making LAMMPS</span> section for more info.</p>
-<p>Defining particles to be triangles so they participate in tri/tri or
-tri/particle interactions requires the use the <a class="reference internal" href="atom_style.html"><em>atom_style tri</em></a> command.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_line_lj.html"><em>pair_style line/lj</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+default mix value is <I>geometric</I>.  See the "pair_modify" command for
+details.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+shift, table, and tail options.
+</P>
+<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
+files</A>.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
 
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-        var DOCUMENTATION_OPTIONS = {
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-            VERSION:'15 May 2015 version',
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-   
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-</body>
-</html>
\ No newline at end of file
+<P><B>Restrictions:</B>
+</P>
+<P>This style is part of the ASPHERE package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#2_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>Defining particles to be triangles so they participate in tri/tri or
+tri/particle interactions requires the use the <A HREF = "atom_style.html">atom_style
+tri</A> command.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_line_lj.html">pair_style line/lj</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/pair_write.html b/doc/pair_write.html
index 82a5be1091..f392444416 100644
--- a/doc/pair_write.html
+++ b/doc/pair_write.html
@@ -1,259 +1,83 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-  
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-  
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-  
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-  <div class="section" id="pair-write-command">
-<span id="index-0"></span><h1>pair_write command<a class="headerlink" href="#pair-write-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_write itype jtype N style inner outer file keyword Qi Qj
-</pre></div>
-</div>
-<ul class="simple">
-<li>itype,jtype = 2 atom types</li>
-<li>N = # of values</li>
-<li>style = <em>r</em> or <em>rsq</em> or <em>bitmap</em></li>
-<li>inner,outer = inner and outer cutoff (distance units)</li>
-<li>file = name of file to write values to</li>
-<li>keyword = section name in file for this set of tabulated values</li>
-<li>Qi,Qj = 2 atom charges (charge units) (optional)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_write 1 3 500 r 1.0 10.0 table.txt LJ
-pair_write 1 1 1000 rsq 2.0 8.0 table.txt Yukawa_1_1 -0.5 0.5
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Write energy and force values to a file as a function of distance for
+
+
+<HR>
+
+<H3>pair_write command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_write itype jtype N style inner outer file keyword Qi Qj 
+</PRE>
+<UL><LI>itype,jtype = 2 atom types
+<LI>N = # of values
+<LI>style = <I>r</I> or <I>rsq</I> or <I>bitmap</I>
+<LI>inner,outer = inner and outer cutoff (distance units)
+<LI>file = name of file to write values to
+<LI>keyword = section name in file for this set of tabulated values
+<LI>Qi,Qj = 2 atom charges (charge units) (optional) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_write 1 3 500 r 1.0 10.0 table.txt LJ
+pair_write 1 1 1000 rsq 2.0 8.0 table.txt Yukawa_1_1 -0.5 0.5 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Write energy and force values to a file as a function of distance for
 the currently defined pair potential.  This is useful for plotting the
 potential function or otherwise debugging its values.  If the file
 already exists, the table of values is appended to the end of the file
 to allow multiple tables of energy and force to be included in one
-file.</p>
-<p>The energy and force values are computed at distances from inner to
+file.
+</P>
+<P>The energy and force values are computed at distances from inner to
 outer for 2 interacting atoms of type itype and jtype, using the
-appropriate <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> coefficients.  If the style
-is <em>r</em>, then N distances are used, evenly spaced in r; if the style is
-<em>rsq</em>, N distances are used, evenly spaced in r^2.</p>
-<p>For example, for N = 7, style = <em>r</em>, inner = 1.0, and outer = 4.0,
-values are computed at r = 1.0, 1.5, 2.0, 2.5, 3.0, 3.5, 4.0.</p>
-<p>If the style is <em>bitmap</em>, then 2^N values are written to the file in a
+appropriate <A HREF = "pair_coeff.html">pair_coeff</A> coefficients.  If the style
+is <I>r</I>, then N distances are used, evenly spaced in r; if the style is
+<I>rsq</I>, N distances are used, evenly spaced in r^2.
+</P>
+<P>For example, for N = 7, style = <I>r</I>, inner = 1.0, and outer = 4.0,
+values are computed at r = 1.0, 1.5, 2.0, 2.5, 3.0, 3.5, 4.0.
+</P>
+<P>If the style is <I>bitmap</I>, then 2^N values are written to the file in a
 format and order consistent with how they are read in by the
-<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command for pair style <em>table</em>.  For
-reasonable accuracy in a bitmapped table, choose N &gt;= 12, an <em>inner</em>
+<A HREF = "pair_coeff.html">pair_coeff</A> command for pair style <I>table</I>.  For
+reasonable accuracy in a bitmapped table, choose N >= 12, an <I>inner</I>
 value that is smaller than the distance of closest approach of 2
-atoms, and an <em>outer</em> value &lt;= cutoff of the potential.</p>
-<p>If the pair potential is computed between charged atoms, the charges
+atoms, and an <I>outer</I> value <= cutoff of the potential.
+</P>
+<P>If the pair potential is computed between charged atoms, the charges
 of the pair of interacting atoms can optionally be specified.  If not
-specified, values of Qi = Qj = 1.0 are used.</p>
-<p>The file is written in the format used as input for the
-<a class="reference internal" href="pair_style.html"><em>pair_style</em></a> <em>table</em> option with <em>keyword</em> as the
+specified, values of Qi = Qj = 1.0 are used.
+</P>
+<P>The file is written in the format used as input for the
+<A HREF = "pair_style.html">pair_style</A> <I>table</I> option with <I>keyword</I> as the
 section name.  Each line written to the file lists an index number
 (1-N), a distance (in distance units), an energy (in energy units),
-and a force (in force units).</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>All force field coefficients for pair and other kinds of interactions
-must be set before this command can be invoked.</p>
-<p>Due to how the pairwise force is computed, an inner value &gt; 0.0 must
-be specified even if the potential has a finite value at r = 0.0.</p>
-<p>For EAM potentials, the pair_write command only tabulates the
-pairwise portion of the potential, not the embedding portion.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_style.html"><em>pair_style</em></a>, <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
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\ No newline at end of file
+and a force (in force units).
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>All force field coefficients for pair and other kinds of interactions
+must be set before this command can be invoked.
+</P>
+<P>Due to how the pairwise force is computed, an inner value > 0.0 must
+be specified even if the potential has a finite value at r = 0.0.
+</P>
+<P>For EAM potentials, the pair_write command only tabulates the
+pairwise portion of the potential, not the embedding portion.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_style.html">pair_style</A>, <A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/pair_yukawa.html b/doc/pair_yukawa.html
index 2bd3e1d449..d4c78f82de 100644
--- a/doc/pair_yukawa.html
+++ b/doc/pair_yukawa.html
@@ -1,279 +1,111 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="pair-style-yukawa-command">
-<span id="index-0"></span><h1>pair_style yukawa command<a class="headerlink" href="#pair-style-yukawa-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-yukawa-gpu-command">
-<h1>pair_style yukawa/gpu command<a class="headerlink" href="#pair-style-yukawa-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-yukawa-omp-command">
-<h1>pair_style yukawa/omp command<a class="headerlink" href="#pair-style-yukawa-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style yukawa kappa cutoff
-</pre></div>
-</div>
-<ul class="simple">
-<li>kappa = screening length (inverse distance units)</li>
-<li>cutoff = global cutoff for Yukawa interactions (distance units)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style yukawa 2.0 2.5
+
+
+<HR>
+
+<H3>pair_style yukawa command 
+</H3>
+<H3>pair_style yukawa/gpu command 
+</H3>
+<H3>pair_style yukawa/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style yukawa kappa cutoff 
+</PRE>
+<UL><LI>kappa = screening length (inverse distance units)
+<LI>cutoff = global cutoff for Yukawa interactions (distance units) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style yukawa 2.0 2.5
 pair_coeff 1 1 100.0 2.3
-pair_coeff * * 100.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>yukawa</em> computes pairwise interactions with the formula</p>
-<img alt="_images/pair_yukawa.jpg" class="align-center" src="_images/pair_yukawa.jpg" />
-<p>Rc is the cutoff.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+pair_coeff * * 100.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>yukawa</I> computes pairwise interactions with the formula
+</P>
+<CENTER><IMG SRC = "Eqs/pair_yukawa.jpg">
+</CENTER>
+<P>Rc is the cutoff.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands, or by mixing as described below:</p>
-<ul class="simple">
-<li>A (energy*distance units)</li>
-<li>cutoff (distance units)</li>
-</ul>
-<p>The last coefficient is optional.  If not specified, the global yukawa
-cutoff is used.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands, or by mixing as described below:
+</P>
+<UL><LI>A (energy*distance units)
+<LI>cutoff (distance units) 
+</UL>
+<P>The last coefficient is optional.  If not specified, the global yukawa
+cutoff is used.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the A coefficient and cutoff
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the A coefficient and cutoff
 distance for this pair style can be mixed.  A is an energy value mixed
-like a LJ epsilon.  The default mix value is <em>geometric</em>.  See the
-&#8220;pair_modify&#8221; command for details.</p>
-<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
-option for the energy of the pair interaction.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
-for this pair style.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+like a LJ epsilon.  The default mix value is <I>geometric</I>.  See the
+"pair_modify" command for details.
+</P>
+<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> shift
+option for the energy of the pair interaction.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
+for this pair style.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
 tail option for adding long-range tail corrections to energy and
-pressure.</p>
-<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+pressure.
+</P>
+<P>This pair style writes its information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
 
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+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
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+</HTML>
diff --git a/doc/pair_yukawa_colloid.html b/doc/pair_yukawa_colloid.html
index 7ab33739f0..595e761358 100644
--- a/doc/pair_yukawa_colloid.html
+++ b/doc/pair_yukawa_colloid.html
@@ -1,318 +1,163 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="pair-style-yukawa-colloid-command">
-<span id="index-0"></span><h1>pair_style yukawa/colloid command<a class="headerlink" href="#pair-style-yukawa-colloid-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-yukawa-colloid-gpu-command">
-<h1>pair_style yukawa/colloid/gpu command<a class="headerlink" href="#pair-style-yukawa-colloid-gpu-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-yukawa-colloid-omp-command">
-<h1>pair_style yukawa/colloid/omp command<a class="headerlink" href="#pair-style-yukawa-colloid-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style yukawa/colloid kappa cutoff
-</pre></div>
-</div>
-<ul class="simple">
-<li>kappa = screening length (inverse distance units)</li>
-<li>cutoff = global cutoff for colloidal Yukawa interactions (distance units)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style yukawa/colloid 2.0 2.5
+
+
+<HR>
+
+<H3>pair_style yukawa/colloid command 
+</H3>
+<H3>pair_style yukawa/colloid/gpu command 
+</H3>
+<H3>pair_style yukawa/colloid/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style yukawa/colloid kappa cutoff 
+</PRE>
+<UL><LI>kappa = screening length (inverse distance units)
+<LI>cutoff = global cutoff for colloidal Yukawa interactions (distance units) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style yukawa/colloid 2.0 2.5
 pair_coeff 1 1 100.0 2.3
-pair_coeff * * 100.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>yukawa/colloid</em> computes pairwise interactions with the formula</p>
-<img alt="_images/pair_yukawa_colloid.jpg" class="align-center" src="_images/pair_yukawa_colloid.jpg" />
-<p>where Ri and Rj are the radii of the two particles and Rc is the
-cutoff.</p>
-<p>In contrast to <a class="reference internal" href="pair_yukawa.html"><em>pair_style yukawa</em></a>, this functional
+pair_coeff * * 100.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>yukawa/colloid</I> computes pairwise interactions with the formula
+</P>
+<CENTER><IMG SRC = "Eqs/pair_yukawa_colloid.jpg">
+</CENTER>
+<P>where Ri and Rj are the radii of the two particles and Rc is the
+cutoff.
+</P>
+<P>In contrast to <A HREF = "pair_yukawa.html">pair_style yukawa</A>, this functional
 form arises from the Coulombic interaction between two colloid
 particles, screened due to the presence of an electrolyte, see the
-book by <a class="reference internal" href="#safran"><span>Safran</span></a> for a derivation in the context of DVLO
-theory.  <a class="reference internal" href="pair_yukawa.html"><em>Pair_style yukawa</em></a> is a screened Coulombic
-potential between two point-charges and uses no such approximation.</p>
-<p>This potential applies to nearby particle pairs for which the Derjagin
-approximation holds, meaning h &lt;&lt; Ri + Rj, where h is the
-surface-to-surface separation of the two particles.</p>
-<p>When used in combination with <a class="reference internal" href="pair_colloid.html"><em>pair_style colloid</em></a>,
+book by <A HREF = "#Safran">Safran</A> for a derivation in the context of DVLO
+theory.  <A HREF = "pair_yukawa.html">Pair_style yukawa</A> is a screened Coulombic
+potential between two point-charges and uses no such approximation.
+</P>
+<P>This potential applies to nearby particle pairs for which the Derjagin
+approximation holds, meaning h << Ri + Rj, where h is the
+surface-to-surface separation of the two particles.
+</P>
+<P>When used in combination with <A HREF = "pair_colloid.html">pair_style colloid</A>,
 the two terms become the so-called DLVO potential, which combines
-electrostatic repulsion and van der Waals attraction.</p>
-<p>The following coefficients must be defined for each pair of atoms
-types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+electrostatic repulsion and van der Waals attraction.
+</P>
+<P>The following coefficients must be defined for each pair of atoms
+types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
 above, or in the data file or restart files read by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands, or by mixing as described below:</p>
-<ul class="simple">
-<li>A (energy/distance units)</li>
-<li>cutoff (distance units)</li>
-</ul>
-<p>The prefactor A is determined from the relationship between surface
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+commands, or by mixing as described below:
+</P>
+<UL><LI>A (energy/distance units)
+<LI>cutoff (distance units) 
+</UL>
+<P>The prefactor A is determined from the relationship between surface
 charge and surface potential due to the presence of electrolyte.  Note
 that the A for this potential style has different units than the A
-used in <a class="reference internal" href="pair_yukawa.html"><em>pair_style yukawa</em></a>.  For low surface
-potentials, i.e. less than about 25 mV, A can be written as:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">A</span> <span class="o">=</span> <span class="mi">2</span> <span class="o">*</span> <span class="n">PI</span> <span class="o">*</span> <span class="n">R</span><span class="o">*</span><span class="n">eps</span><span class="o">*</span><span class="n">eps0</span> <span class="o">*</span> <span class="n">kappa</span> <span class="o">*</span> <span class="n">psi</span><span class="o">^</span><span class="mi">2</span>
-</pre></div>
-</div>
-<p>where</p>
-<ul class="simple">
-<li>R = colloid radius (distance units)</li>
-<li>eps0 = permittivity of free space (charge^2/energy/distance units)</li>
-<li>eps = relative permittivity of fluid medium (dimensionless)</li>
-<li>kappa = inverse screening length (1/distance units)</li>
-<li>psi = surface potential (energy/charge units)</li>
-</ul>
-<p>The last coefficient is optional.  If not specified, the global
-yukawa/colloid cutoff is used.</p>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+used in <A HREF = "pair_yukawa.html">pair_style yukawa</A>.  For low surface
+potentials, i.e. less than about 25 mV, A can be written as:
+</P>
+<PRE>A = 2 * PI * R*eps*eps0 * kappa * psi^2 
+</PRE>
+<P>where
+</P>
+<UL><LI>R = colloid radius (distance units)
+<LI>eps0 = permittivity of free space (charge^2/energy/distance units)
+<LI>eps = relative permittivity of fluid medium (dimensionless)
+<LI>kappa = inverse screening length (1/distance units)
+<LI>psi = surface potential (energy/charge units) 
+</UL>
+<P>The last coefficient is optional.  If not specified, the global
+yukawa/colloid cutoff is used.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>For atom type pairs I,J and I != J, the A coefficient and cutoff
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>For atom type pairs I,J and I != J, the A coefficient and cutoff
 distance for this pair style can be mixed.  A is an energy value mixed
-like a LJ epsilon.  The default mix value is <em>geometric</em>.  See the
-&#8220;pair_modify&#8221; command for details.</p>
-<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
-option for the energy of the pair interaction.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
-for this pair style.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+like a LJ epsilon.  The default mix value is <I>geometric</I>.  See the
+"pair_modify" command for details.
+</P>
+<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> shift
+option for the energy of the pair interaction.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
+for this pair style.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
 tail option for adding long-range tail corrections to energy and
-pressure.</p>
-<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This style is part of the COLLOID package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>This pair style requires that atoms be finite-size spheres with a
-diameter, as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a>
-command.</p>
-<p>Per-particle polydispersity is not yet supported by this pair style;
+pressure.
+</P>
+<P>This pair style writes its information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>This style is part of the COLLOID package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>This pair style requires that atoms be finite-size spheres with a
+diameter, as defined by the <A HREF = "atom_style.html">atom_style sphere</A>
+command.
+</P>
+<P>Per-particle polydispersity is not yet supported by this pair style;
 per-type polydispersity is allowed.  This means all particles of the
 same type must have the same diameter.  Each type can have a different
-diameter.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="safran"><strong>(Safran)</strong> Safran, Statistical Thermodynamics of Surfaces, Interfaces,
-And Membranes, Westview Press, ISBN: 978-0813340791 (2003).</p>
-</div>
-</div>
+diameter.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
+<A NAME = "Safran"></A>
 
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-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
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-        };
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+<P><B>(Safran)</B> Safran, Statistical Thermodynamics of Surfaces, Interfaces,
+And Membranes, Westview Press, ISBN: 978-0813340791 (2003).
+</P>
+</HTML>
diff --git a/doc/pair_zbl.html b/doc/pair_zbl.html
index f5f16ee25f..ad0b945578 100644
--- a/doc/pair_zbl.html
+++ b/doc/pair_zbl.html
@@ -1,299 +1,134 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="pair-style-zbl-command">
-<span id="index-0"></span><h1>pair_style zbl command<a class="headerlink" href="#pair-style-zbl-command" title="Permalink to this headline">¶</a></h1>
-</div>
-<div class="section" id="pair-style-zbl-omp-command">
-<h1>pair_style zbl/omp command<a class="headerlink" href="#pair-style-zbl-omp-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style zbl inner outer
-</pre></div>
-</div>
-<ul class="simple">
-<li>inner = distance where switching function begins</li>
-<li>outer = global cutoff for ZBL interaction</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>pair_style zbl 3.0 4.0
+
+
+<HR>
+
+<H3>pair_style zbl command 
+</H3>
+<H3>pair_style zbl/omp command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>pair_style zbl inner outer 
+</PRE>
+<UL><LI>inner = distance where switching function begins
+<LI>outer = global cutoff for ZBL interaction 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>pair_style zbl 3.0 4.0
 pair_coeff * * 73.0
-pair_coeff 1 1 14.0
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Style <em>zbl</em> computes the Ziegler-Biersack-Littmark (ZBL) screened nuclear
+pair_coeff 1 1 14.0 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Style <I>zbl</I> computes the Ziegler-Biersack-Littmark (ZBL) screened nuclear
 repulsion for describing high-energy collisions between atoms.
-<a class="reference internal" href="#ziegler"><span>(Ziegler)</span></a>. It includes an additional switching function
-that ramps the energy, force, and curvature smoothly to zero
+<A HREF = "#Ziegler">(Ziegler)</A>. It includes an additional switching function 
+that ramps the energy, force, and curvature smoothly to zero 
 between an inner and outer cutoff. The potential
-energy due to a pair of atoms at a distance r_ij is given by:</p>
-<img alt="_images/pair_zbl.jpg" class="align-center" src="_images/pair_zbl.jpg" />
-<p>where e is the electron charge, epsilon_0 is the electrical
+energy due to a pair of atoms at a distance r_ij is given by:
+</P>
+<CENTER><IMG SRC = "Eqs/pair_zbl.jpg">
+</CENTER>
+<P>where e is the electron charge, epsilon_0 is the electrical
 permittivity of vacuum, and Z_i and Z_j are the nuclear charges of the
 two atoms.  The switching function S(r) is identical to that used by
-<a class="reference internal" href="pair_gromacs.html"><em>pair_style lj/gromacs</em></a>.  Here, the inner and outer
-cutoff are the same for all pairs of atom types.</p>
-<p>The following coefficient must be defined for each pair of atom types
-via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples above,
+<A HREF = "pair_gromacs.html">pair_style lj/gromacs</A>.  Here, the inner and outer
+cutoff are the same for all pairs of atom types.
+</P>
+<P>The following coefficient must be defined for each pair of atom types
+via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples above,
 or in the LAMMPS data file.  Z can not be specified for two different
 atoms types.  Therefore the lists of atom types I and atom types J
-must match.</p>
-<ul class="simple">
-<li>Z (multiples of proton charge, e.g. 13.0 for aluminum)</li>
-</ul>
-<p>Although Z must be defined for all atom type pairs I,J, it is only
+must match.
+</P>
+<UL><LI>Z (multiples of proton charge, e.g. 13.0 for aluminum) 
+</UL>
+<P>Although Z must be defined for all atom type pairs I,J, it is only
 stored for individual atom types, i.e. when I = J.  Z is normally equal
-to the atomic number of the atom type.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The numerical values of the exponential decay
+to the atomic number of the atom type.
+</P>
+<P>IMPORTANT NOTE: The numerical values of the exponential decay
 constants in the screening function depend on the unit of distance. In
 the above equation they are given for units of angstroms. LAMMPS will
 automatically convert these values to the distance unit of the
-specified LAMMPS <a class="reference internal" href="units.html"><em>units</em></a> setting.  The values of Z should
-always be given as multiples of a proton&#8217;s charge, e.g. 29.0 for
-copper.</p>
-</div>
-<hr class="docutils" />
-<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
+specified LAMMPS <A HREF = "units.html">units</A> setting.  The values of Z should
+always be given as multiples of a proton's charge, e.g. 29.0 for
+copper.
+</P>
+<HR>
+
+<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.</p>
-<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.
+</P>
+<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
-use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-<hr class="docutils" />
-<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
-<p>Mixing is not relevant for this pair style, since as explained above,
+enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
+switch</A> when you invoke LAMMPS, or you can
+use the <A HREF = "suffix.html">suffix</A> command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
+</P>
+<P>Mixing is not relevant for this pair style, since as explained above,
 Z values are stored on a per-type basis, and both Zi and Zj are used
-explicitly in the ZBL formula.</p>
-<p>The ZBL pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+explicitly in the ZBL formula.
+</P>
+<P>The ZBL pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
 shift option, since the ZBL interaction is already smoothed to 0.0 at
-the cutoff.</p>
-<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant for
-this pair style.</p>
-<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+the cutoff.
+</P>
+<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant for
+this pair style.
+</P>
+<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
 tail option for adding long-range tail corrections to energy and
 pressure, since there are no corrections for a potential that goes to
-0.0 at the cutoff.</p>
-<p>This pair style does not write information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands must be
-specified in an input script that reads a restart file.</p>
-<p>This pair style can only be used via the <em>pair</em> keyword of the
-<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
-<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
-<p><strong>Default:</strong> none</p>
-<hr class="docutils" />
-<p id="ziegler"><strong>(Ziegler)</strong> J.F. Ziegler, J. P. Biersack and U. Littmark, &#8220;The
-Stopping and Range of Ions in Matter,&#8221; Volume 1, Pergamon, 1985.</p>
-</div>
-</div>
+0.0 at the cutoff.
+</P>
+<P>This pair style does not write information to <A HREF = "restart.html">binary restart
+files</A>, so pair_style and pair_coeff commands must be
+specified in an input script that reads a restart file.
+</P>
+<P>This pair style can only be used via the <I>pair</I> keyword of the
+<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
+<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
+</P>
+<HR>
 
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "pair_coeff.html">pair_coeff</A>
+</P>
+<P><B>Default:</B> none
+</P>
+<HR>
 
-           </div>
-          </div>
-          <footer>
-  
+<A NAME = "Ziegler"></A>
 
-  <hr/>
-
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-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
-</footer>
-
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
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-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
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-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
-
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-  
-    <script type="text/javascript" src="_static/js/theme.js"></script>
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-</html>
\ No newline at end of file
+<P><B>(Ziegler)</B> J.F. Ziegler, J. P. Biersack and U. Littmark, "The
+Stopping and Range of Ions in Matter," Volume 1, Pergamon, 1985.
+</P>
+</HTML>
diff --git a/doc/partition.html b/doc/partition.html
index fb1b932757..4832823338 100644
--- a/doc/partition.html
+++ b/doc/partition.html
@@ -1,257 +1,78 @@
+<HTML>
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-            
-  <div class="section" id="partition-command">
-<span id="index-0"></span><h1>partition command<a class="headerlink" href="#partition-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>partition style N command ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>yes</em> or <em>no</em></li>
-<li>N = partition number (see asterisk form below)</li>
-<li>command = any LAMMPS command</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<pre class="literal-block">
-partition yes 1 processors 4 10 6
-partition no 5 print &quot;Active partition&quot;
-partition yes <em>5 fix all nve
-partition yes 6</em> fix all nvt temp 1.0 1.0 0.1
-</pre>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command invokes the specified command on a subset of the
+
+
+<HR>
+
+<H3>partition command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>partition style N command ... 
+</PRE>
+<UL><LI>style = <I>yes</I> or <I>no</I>
+<LI>N = partition number (see asterisk form below)
+<LI>command = any LAMMPS command 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>partition yes 1 processors 4 10 6
+partition no 5 print "Active partition"
+partition yes *5 fix all nve
+partition yes 6* fix all nvt temp 1.0 1.0 0.1 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This command invokes the specified command on a subset of the
 partitions of processors you have defined via the -partition
-command-line switch.  See <a class="reference internal" href="Section_start.html#start-7"><span>Section_start 6</span></a>
-for an explanation of the switch.</p>
-<p>Normally, every input script command in your script is invoked by
+command-line switch.  See <A HREF = "Section_start.html#start_7">Section_start 6</A>
+for an explanation of the switch.
+</P>
+<P>Normally, every input script command in your script is invoked by
 every partition.  This behavior can be modified by defining world- or
-universe-style <a class="reference internal" href="variable.html"><em>variables</em></a> that have different values
+universe-style <A HREF = "variable.html">variables</A> that have different values
 for each partition.  This mechanism can be used to cause your script
 to jump to different input script files on different partitions, if
-such a variable is used in a <a class="reference internal" href="jump.html"><em>jump</em></a> command.</p>
-<p>The &#8220;partition&#8221; command is another mechanism for having as input
+such a variable is used in a <A HREF = "jump.html">jump</A> command.
+</P>
+<P>The "partition" command is another mechanism for having as input
 script operate differently on different partitions.  It is basically a
 prefix on any LAMMPS command.  The commmand will only be invoked on
-the partition(s) specified by the <em>style</em> and <em>N</em> arguments.</p>
-<p>If the <em>style</em> is <em>yes</em>, the command will be invoked on any partition
-which matches the <em>N</em> argument.  If the <em>style</em> is <em>no</em> the command
+the partition(s) specified by the <I>style</I> and <I>N</I> arguments.
+</P>
+<P>If the <I>style</I> is <I>yes</I>, the command will be invoked on any partition
+which matches the <I>N</I> argument.  If the <I>style</I> is <I>no</I> the command
 will be invoked on all the partitions which do not match the Np
-argument.</p>
-<p>Partitions are numbered from 1 to Np, where Np is the number of
-partitions specified by the <a class="reference internal" href="Section_start.html#start-7"><span>-partition command-line switch</span></a>.</p>
-<p><em>N</em> can be specified in one of two ways.  An explicit numeric value
+argument.
+</P>
+<P>Partitions are numbered from 1 to Np, where Np is the number of
+partitions specified by the <A HREF = "Section_start.html#start_7">-partition command-line
+switch</A>.
+</P>
+<P><I>N</I> can be specified in one of two ways.  An explicit numeric value
 can be used, as in the 1st example above.  Or a wild-card asterisk can
-be used to span a range of partition numbers.  This takes the form &#8220;*&#8221;
-or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  An asterisk with no numeric values means
+be used to span a range of partition numbers.  This takes the form "*"
+or "*n" or "n*" or "m*n".  An asterisk with no numeric values means
 all partitions from 1 to Np.  A leading asterisk means all partitions
 from 1 to n (inclusive).  A trailing asterisk means all partitions
 from n to Np (inclusive).  A middle asterisk means all partitions from
-m to n (inclusive).</p>
-<p>This command can be useful for the &#8220;run_style verlet/split&#8221; command
-which imposed requirements on how the <a class="reference internal" href="processors.html"><em>processors</em></a>
-command lays out a 3d grid of processors in each of 2 partitions.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="run_style.html"><em>run_style verlet/split</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
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\ No newline at end of file
+m to n (inclusive).
+</P>
+<P>This command can be useful for the "run_style verlet/split" command
+which imposed requirements on how the <A HREF = "processors.html">processors</A>
+command lays out a 3d grid of processors in each of 2 partitions.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "run_style.html">run_style verlet/split</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/prd.html b/doc/prd.html
index 65833d8c0c..dbd74f8d37 100644
--- a/doc/prd.html
+++ b/doc/prd.html
@@ -1,206 +1,100 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-            
-  <div class="section" id="prd-command">
-<span id="index-0"></span><h1>prd command<a class="headerlink" href="#prd-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>prd N t_event n_dephase t_dephase t_correlate compute-ID seed keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>N = # of timesteps to run (not including dephasing/quenching)</li>
-<li>t_event = timestep interval between event checks</li>
-<li>n_dephase = number of velocity randomizations to perform in each dephase run</li>
-<li>t_dephase = number of timesteps to run dynamics after each velocity randomization during dephase</li>
-<li>t_correlate = number of timesteps within which 2 consecutive events are considered to be correlated</li>
-<li>compute-ID = ID of the compute used for event detection</li>
-<li>random_seed = random # seed (positive integer)</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>min</em> or <em>temp</em> or <em>vel</em></li>
-</ul>
-<pre class="literal-block">
-<em>min</em> values = etol ftol maxiter maxeval
+
+
+<HR>
+
+<H3>prd command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>prd N t_event n_dephase t_dephase t_correlate compute-ID seed keyword value ... 
+</PRE>
+<UL><LI>N = # of timesteps to run (not including dephasing/quenching) 
+
+<LI>t_event = timestep interval between event checks 
+
+<LI>n_dephase = number of velocity randomizations to perform in each dephase run 
+
+<LI>t_dephase = number of timesteps to run dynamics after each velocity randomization during dephase 
+
+<LI>t_correlate = number of timesteps within which 2 consecutive events are considered to be correlated 
+
+<LI>compute-ID = ID of the compute used for event detection 
+
+<LI>random_seed = random # seed (positive integer) 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>min</I> or <I>temp</I> or <I>vel</I> 
+
+<PRE>  <I>min</I> values = etol ftol maxiter maxeval
     etol = stopping tolerance for energy, used in quenching
     ftol = stopping tolerance for force, used in quenching
     maxiter = max iterations of minimize, used in quenching
     maxeval = max number of force/energy evaluations, used in quenching
-  <em>temp</em> value = Tdephase
+  <I>temp</I> value = Tdephase
     Tdephase = target temperature for velocity randomization, used in dephasing
-  <em>vel</em> values = loop dist
-    loop = <em>all</em> or <em>local</em> or <em>geom</em>, used in dephasing
-    dist = <em>uniform</em> or <em>gaussian</em>, used in dephasing
-  <em>time</em> value = <em>step</em> or <em>clock</em>
-    <em>step</em> = simulation runs for N timesteps on each replica (default)
-    <em>clock</em> = simulation runs for N timesteps across all replicas
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>prd 5000 100 10 10 100 1 54982
-prd 5000 100 10 10 100 1 54982 min 0.1 0.1 100 200
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Run a parallel replica dynamics (PRD) simulation using multiple
+  <I>vel</I> values = loop dist
+    loop = <I>all</I> or <I>local</I> or <I>geom</I>, used in dephasing
+    dist = <I>uniform</I> or <I>gaussian</I>, used in dephasing
+  <I>time</I> value = <I>step</I> or <I>clock</I>
+    <I>step</I> = simulation runs for N timesteps on each replica (default)
+    <I>clock</I> = simulation runs for N timesteps across all replicas 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>prd 5000 100 10 10 100 1 54982
+prd 5000 100 10 10 100 1 54982 min 0.1 0.1 100 200 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Run a parallel replica dynamics (PRD) simulation using multiple
 replicas of a system.  One or more replicas can be used.  The total
-number of steps <em>N</em> to run can be interpreted in one of two ways; see
-discussion of the <em>time</em> keyword below.</p>
-<p>PRD is described in <a class="reference internal" href="tad.html#voter"><span>this paper</span></a> by Art Voter.  It is a method
+number of steps <I>N</I> to run can be interpreted in one of two ways; see
+discussion of the <I>time</I> keyword below.
+</P>
+<P>PRD is described in <A HREF = "#Voter">this paper</A> by Art Voter.  It is a method
 for performing accelerated dynamics that is suitable for
 infrequent-event systems that obey first-order kinetics.  A good
 overview of accelerated dynamics methods for such systems in given in
-<a class="reference internal" href="tad.html#voter2"><span>this review paper</span></a> from the same group.  To quote from the
-paper: &#8220;The dynamical evolution is characterized by vibrational
+<A HREF = "#Voter2">this review paper</A> from the same group.  To quote from the
+paper: "The dynamical evolution is characterized by vibrational
 excursions within a potential basin, punctuated by occasional
-transitions between basins.&#8221;  The transition probability is
+transitions between basins."  The transition probability is
 characterized by p(t) = k*exp(-kt) where k is the rate constant.
 Running multiple replicas gives an effective enhancement in the
 timescale spanned by the multiple simulations, while waiting for an
-event to occur.</p>
-<p>Each replica runs on a partition of one or more processors.  Processor
+event to occur.
+</P>
+<P>Each replica runs on a partition of one or more processors.  Processor
 partitions are defined at run-time using the -partition command-line
-switch; see <a class="reference internal" href="Section_start.html#start-7"><span>Section_start 6</span></a> of the
+switch; see <A HREF = "Section_start.html#start_7">Section_start 6</A> of the
 manual.  Note that if you have MPI installed, you can run a
 multi-replica simulation with more replicas (partitions) than you have
 physical processors, e.g you can run a 10-replica simulation on one or
 two processors.  For PRD, this makes little sense, since this offers
 no effective parallel speed-up in searching for infrequent events. See
-<a class="reference internal" href="Section_howto.html#howto-5"><span>Section_howto 5</span></a> of the manual for further
-discussion.</p>
-<p>When a PRD simulation is performed, it is assumed that each replica is
+<A HREF = "Section_howto.html#howto_5">Section_howto 5</A> of the manual for further
+discussion.
+</P>
+<P>When a PRD simulation is performed, it is assumed that each replica is
 running the same model, though LAMMPS does not check for this.
 I.e. the simulation domain, the number of atoms, the interaction
-potentials, etc should be the same for every replica.</p>
-<p>A PRD run has several stages, which are repeated each time an &#8220;event&#8221;
+potentials, etc should be the same for every replica.
+</P>
+<P>A PRD run has several stages, which are repeated each time an "event"
 occurs in one of the replicas, as defined below.  The logic for a PRD
-run is as follows:</p>
-<div class="highlight-python"><div class="highlight"><pre>while (time remains):
+run is as follows:
+</P>
+<PRE>while (time remains):
   dephase for n_dephase*t_dephase steps
   until (event occurs on some replica):
     run dynamics for t_event steps
@@ -210,256 +104,236 @@ run is as follows:</p>
     run dynamics for t_correlate steps
     quench
     check for correlated event on this replica
-  event replica shares state with all replicas
-</pre></div>
-</div>
-<p>Before this loop begins, the state of the system on replica 0 is
+  event replica shares state with all replicas 
+</PRE>
+<P>Before this loop begins, the state of the system on replica 0 is
 shared with all replicas, so that all replicas begin from the same
 initial state. The first potential energy basin is identified by
 quenching (an energy minimization, see below) the initial state and
-storing the resulting coordinates for reference.</p>
-<p>In the first stage, dephasing is performed by each replica
+storing the resulting coordinates for reference.
+</P>
+<P>In the first stage, dephasing is performed by each replica
 independently to eliminate correlations between replicas.  This is
 done by choosing a random set of velocities, based on the
-<em>random_seed</em> that is specified, and running <em>t_dephase</em> timesteps of
-dynamics.  This is repeated <em>n_dephase</em> times.  At each of the
-<em>n_dephase</em> stages, if an event occurs during the <em>t_dephase</em> steps of
+<I>random_seed</I> that is specified, and running <I>t_dephase</I> timesteps of
+dynamics.  This is repeated <I>n_dephase</I> times.  At each of the
+<I>n_dephase</I> stages, if an event occurs during the <I>t_dephase</I> steps of
 dynamics for a particular replica, the replica repeats the stage until
-no event occurs.</p>
-<p>If the <em>temp</em> keyword is not specified, the target temperature for
+no event occurs.
+</P>
+<P>If the <I>temp</I> keyword is not specified, the target temperature for
 velocity randomization for each replica is the current temperature of
-that replica.  Otherwise, it is the specified <em>Tdephase</em> temperature.
+that replica.  Otherwise, it is the specified <I>Tdephase</I> temperature.
 The style of velocity randomization is controlled using the keyword
-<em>vel</em> with arguments that have the same meaning as their counterparts
-in the <a class="reference internal" href="velocity.html"><em>velocity</em></a> command.</p>
-<p>In the second stage, each replica runs dynamics continuously, stopping
-every <em>t_event</em> steps to check if a transition event has occurred.
+<I>vel</I> with arguments that have the same meaning as their counterparts
+in the <A HREF = "velocity.html">velocity</A> command.
+</P>
+<P>In the second stage, each replica runs dynamics continuously, stopping
+every <I>t_event</I> steps to check if a transition event has occurred.
 This check is performed by quenching the system and comparing the
 resulting atom coordinates to the coordinates from the previous basin.
-The first time through the PRD loop, the &#8220;previous basin&#8221; is the set
-of quenched coordinates from the initial state of the system.</p>
-<p>A quench is an energy minimization and is performed by whichever
-algorithm has been defined by the <a class="reference internal" href="min_style.html"><em>min_style</em></a> command.
+The first time through the PRD loop, the "previous basin" is the set
+of quenched coordinates from the initial state of the system.
+</P>
+<P>A quench is an energy minimization and is performed by whichever
+algorithm has been defined by the <A HREF = "min_style.html">min_style</A> command.
 Minimization parameters may be set via the
-<a class="reference internal" href="min_modify.html"><em>min_modify</em></a> command and by the <em>min</em> keyword of the
+<A HREF = "min_modify.html">min_modify</A> command and by the <I>min</I> keyword of the
 PRD command.  The latter are the settings that would be used with the
-<a class="reference internal" href="minimize.html"><em>minimize</em></a> command.  Note that typically, you do not
+<A HREF = "minimize.html">minimize</A> command.  Note that typically, you do not
 need to perform a highly-converged minimization to detect a transition
-event.</p>
-<p>The event check is performed by a compute with the specified
-<em>compute-ID</em>.  Currently there is only one compute that works with the
-PRD commmand, which is the <a class="reference internal" href="compute_event_displace.html"><em>compute event/displace</em></a> command.  Other
-event-checking computes may be added.  <a class="reference internal" href="compute_event_displace.html"><em>Compute event/displace</em></a> checks whether any atom in
+event.
+</P>
+<P>The event check is performed by a compute with the specified
+<I>compute-ID</I>.  Currently there is only one compute that works with the
+PRD commmand, which is the <A HREF = "compute_event_displace.html">compute
+event/displace</A> command.  Other
+event-checking computes may be added.  <A HREF = "compute_event_displace.html">Compute
+event/displace</A> checks whether any atom in
 the compute group has moved further than a specified threshold
-distance.  If so, an &#8220;event&#8221; has occurred.</p>
-<p>In the third stage, the replica on which the event occurred (event
+distance.  If so, an "event" has occurred.
+</P>
+<P>In the third stage, the replica on which the event occurred (event
 replica) continues to run dynamics to search for correlated events.
-This is done by running dynamics for <em>t_correlate</em> steps, quenching
-every <em>t_event</em> steps, and checking if another event has occurred.</p>
-<p>The first time no correlated event occurs, the final state of the
+This is done by running dynamics for <I>t_correlate</I> steps, quenching
+every <I>t_event</I> steps, and checking if another event has occurred.
+</P>
+<P>The first time no correlated event occurs, the final state of the
 event replica is shared with all replicas, the new basin reference
 coordinates are updated with the quenched state, and the outer loop
 begins again. While the replica event is searching for correlated
 events, all the other replicas also run dynamics and event checking
 with the same schedule, but the final states are always overwritten by
-the state of the event replica.</p>
-<p>The outer loop of the pseudo-code above continues until <em>N</em> steps of
-dynamics have been performed.  Note that <em>N</em> only includes the
+the state of the event replica.
+</P>
+<P>The outer loop of the pseudo-code above continues until <I>N</I> steps of
+dynamics have been performed.  Note that <I>N</I> only includes the
 dynamics of stages 2 and 3, not the steps taken during dephasing or
-the minimization iterations of quenching.  The specified <em>N</em> is
-interpreted in one of two ways, depending on the <em>time</em> keyword.  If
-the <em>time</em> value is <em>step</em>, which is the default, then each replica
-runs for <em>N</em> timesteps.  If the <em>time</em> value is <em>clock</em>, then the
-simulation runs until <em>N</em> aggregate timesteps across all replicas have
-elapsed.  This aggregate time is the &#8220;clock&#8221; time defined below, which
+the minimization iterations of quenching.  The specified <I>N</I> is
+interpreted in one of two ways, depending on the <I>time</I> keyword.  If
+the <I>time</I> value is <I>step</I>, which is the default, then each replica
+runs for <I>N</I> timesteps.  If the <I>time</I> value is <I>clock</I>, then the
+simulation runs until <I>N</I> aggregate timesteps across all replicas have
+elapsed.  This aggregate time is the "clock" time defined below, which
 typically advances nearly M times faster than the timestepping on a
-single replica.</p>
-<hr class="docutils" />
-<p>Four kinds of output can be generated during a PRD run: event
+single replica.
+</P>
+<HR>
+
+<P>Four kinds of output can be generated during a PRD run: event
 statistics, thermodynamic output by each replica, dump files, and
-restart files.</p>
-<p>When running with multiple partitions (each of which is a replica in
+restart files.
+</P>
+<P>When running with multiple partitions (each of which is a replica in
 this case), the print-out to the screen and master log.lammps file is
 limited to event statistics.  Note that if a PRD run is performed on
 only a single replica then the event statistics will be intermixed
-with the usual thermodynamic output discussed below.</p>
-<p>The quantities printed each time an event occurs are the timestep, CPU
+with the usual thermodynamic output discussed below.
+</P>
+<P>The quantities printed each time an event occurs are the timestep, CPU
 time, clock, event number, a correlation flag, the number of
-coincident events, and the replica number of the chosen event.</p>
-<p>The timestep is the usual LAMMPS timestep, except that time does not
+coincident events, and the replica number of the chosen event.
+</P>
+<P>The timestep is the usual LAMMPS timestep, except that time does not
 advance during dephasing or quenches, but only during dynamics.  Note
 that are two kinds of dynamics in the PRD loop listed above.  The
 first is when all replicas are performing independent dynamics,
 waiting for an event to occur.  The second is when correlated events
-are being searched for and only one replica is running dynamics.</p>
-<p>The CPU time is the total processor time since the start of the PRD
-run.</p>
-<p>The clock is the same as the timestep except that it advances by M
+are being searched for and only one replica is running dynamics.
+</P>
+<P>The CPU time is the total processor time since the start of the PRD
+run. 
+</P>
+<P>The clock is the same as the timestep except that it advances by M
 steps every timestep during the first kind of dynamics when the M
 replicas are running independently.  The clock advances by only 1 step
 per timestep during the second kind of dynamics, since only a single
-replica is checking for a correlated event.  Thus &#8220;clock&#8221; time
+replica is checking for a correlated event.  Thus "clock" time
 represents the aggregate time (in steps) that effectively elapses
 during a PRD simulation on M replicas.  If most of the PRD run is
 spent in the second stage of the loop above, searching for infrequent
 events, then the clock will advance nearly M times faster than it
 would if a single replica was running.  Note the clock time between
-events will be drawn from p(t).</p>
-<p>The event number is a counter that increments with each event, whether
-it is uncorrelated or correlated.</p>
-<p>The correlation flag will be 0 when an uncorrelated event occurs
+events will be drawn from p(t).
+</P>
+<P>The event number is a counter that increments with each event, whether
+it is uncorrelated or correlated.
+</P>
+<P>The correlation flag will be 0 when an uncorrelated event occurs
 during the second stage of the loop listed above, i.e. when all
 replicas are running independently.  The correlation flag will be 1
 when a correlated event occurs during the third stage of the loop
-listed above, i.e. when only one replica is running dynamics.</p>
-<p>When more than one replica detects an event at the end of the second
-stage, then one of them is chosen at random. The number of coincident
+listed above, i.e. when only one replica is running dynamics.
+</P>
+<P>When more than one replica detects an event at the end of the second
+stage, then one of them is chosen at random. The number of coincident 
 events is the number of replicas that detected an event. Normally, we
 expect this value to be 1. If it is often greater than 1, then either
-the number of replicas is too large, or <em>t_event</em> is too large.</p>
-<p>The replica number is the ID of the replica (from 0 to M-1) that
-found the event.</p>
-<hr class="docutils" />
-<p>When running on multiple partitions, LAMMPS produces additional log
+the number of replicas is too large, or <I>t_event</I> is too large.
+</P>
+<P>The replica number is the ID of the replica (from 0 to M-1) that
+found the event.
+</P>
+<HR>
+
+<P>When running on multiple partitions, LAMMPS produces additional log
 files for each partition, e.g. log.lammps.0, log.lammps.1, etc.  For
 the PRD command, these contain the thermodynamic output for each
 replica.  You will see short runs and minimizations corresponding to
 the dynamics and quench operations of the loop listed above.  The
 timestep will be reset aprpopriately depending on whether the
-operation advances time or not.</p>
-<p>After the PRD command completes, timing statistics for the PRD run are
-printed in each replica&#8217;s log file, giving a breakdown of how much CPU
-time was spent in each stage (dephasing, dynamics, quenching, etc).</p>
-<hr class="docutils" />
-<p>Any <a class="reference internal" href="dump.html"><em>dump files</em></a> defined in the input script, will be
+operation advances time or not.
+</P>
+<P>After the PRD command completes, timing statistics for the PRD run are
+printed in each replica's log file, giving a breakdown of how much CPU
+time was spent in each stage (dephasing, dynamics, quenching, etc).
+</P>
+<HR>
+
+<P>Any <A HREF = "dump.html">dump files</A> defined in the input script, will be
 written to during a PRD run at timesteps corresponding to both
 uncorrelated and correlated events.  This means the the requested dump
-frequency in the <a class="reference internal" href="dump.html"><em>dump</em></a> command is ignored.  There will be
-one dump file (per dump command) created for all partitions.</p>
-<p>The atom coordinates of the dump snapshot are those of the minimum
+frequency in the <A HREF = "dump.html">dump</A> command is ignored.  There will be
+one dump file (per dump command) created for all partitions.
+</P>
+<P>The atom coordinates of the dump snapshot are those of the minimum
 energy configuration resulting from quenching following a transition
 event.  The timesteps written into the dump files correspond to the
 timestep at which the event occurred and NOT the clock.  A dump
 snapshot corresponding to the initial minimum state used for event
 detection is written to the dump file at the beginning of each PRD
-run.</p>
-<hr class="docutils" />
-<p>If the <a class="reference internal" href="restart.html"><em>restart</em></a> command is used, a single restart file
+run.
+</P>
+<HR>
+
+<P>If the <A HREF = "restart.html">restart</A> command is used, a single restart file
 for all the partitions is generated, which allows a PRD run to be
-continued by a new input script in the usual manner.</p>
-<p>The restart file is generated at the end of the loop listed above.  If
+continued by a new input script in the usual manner.
+</P>
+<P>The restart file is generated at the end of the loop listed above.  If
 no correlated events are found, this means it contains a snapshot of
-the system at time T + <em>t_correlate</em>, where T is the time at which the
+the system at time T + <I>t_correlate</I>, where T is the time at which the
 uncorrelated event occurred.  If correlated events were found, then it
-contains a snapshot of the system at time T + <em>t_correlate</em>, where T
-is the time of the last correlated event.</p>
-<p>The restart frequency specified in the <a class="reference internal" href="restart.html"><em>restart</em></a> command
+contains a snapshot of the system at time T + <I>t_correlate</I>, where T
+is the time of the last correlated event.
+</P>
+<P>The restart frequency specified in the <A HREF = "restart.html">restart</A> command
 is interpreted differently when performing a PRD run.  It does not
 mean the timestep interval between restart files.  Instead it means an
 event interval for uncorrelated events.  Thus a frequency of 1 means
 write a restart file every time an uncorrelated event occurs.  A
 frequency of 10 means write a restart file every 10th uncorrelated
-event.</p>
-<p>When an input script reads a restart file from a previous PRD run, the
+event.
+</P>
+<P>When an input script reads a restart file from a previous PRD run, the
 new script can be run on a different number of replicas or processors.
-However, it is assumed that <em>t_correlate</em> in the new PRD command is
-the same as it was previously.  If not, the calculation of the &#8220;clock&#8221;
-value for the first event in the new run will be slightly off.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command can only be used if LAMMPS was built with the REPLICA
-package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
-for more info on packages.</p>
-<p><em>N</em> and <em>t_correlate</em> settings must be integer multiples of
-<em>t_event</em>.</p>
-<p>Runs restarted from restart file written during a PRD run will not
+However, it is assumed that <I>t_correlate</I> in the new PRD command is
+the same as it was previously.  If not, the calculation of the "clock"
+value for the first event in the new run will be slightly off.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>This command can only be used if LAMMPS was built with the REPLICA
+package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
+for more info on packages.
+</P>
+<P><I>N</I> and <I>t_correlate</I> settings must be integer multiples of
+<I>t_event</I>.
+</P>
+<P>Runs restarted from restart file written during a PRD run will not
 produce identical results due to changes in the random numbers used
-for dephasing.</p>
-<p>This command cannot be used when any fixes are defined that keep track
+for dephasing.
+</P>
+<P>This command cannot be used when any fixes are defined that keep track
 of elapsed time to perform time-dependent operations.  Examples
-include the &#8220;ave&#8221; fixes such as <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>.  Also <a class="reference internal" href="fix_dt_reset.html"><em>fix dt/reset</em></a> and <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a>.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_event_displace.html"><em>compute event/displace</em></a>,
-<a class="reference internal" href="min_modify.html"><em>min_modify</em></a>, <a class="reference internal" href="min_style.html"><em>min_style</em></a>,
-<a class="reference internal" href="run_style.html"><em>run_style</em></a>, <a class="reference internal" href="minimize.html"><em>minimize</em></a>,
-<a class="reference internal" href="velocity.html"><em>velocity</em></a>, <a class="reference internal" href="temper.html"><em>temper</em></a>, <a class="reference internal" href="neb.html"><em>neb</em></a>,
-<a class="reference internal" href="tad.html"><em>tad</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are min = 0.1 0.1 40 50, no temp setting, vel =
-geom gaussian, and time = step.</p>
-<hr class="docutils" />
-<p id="voter"><strong>(Voter)</strong> Voter, Phys Rev B, 57, 13985 (1998).</p>
-<p id="voter2"><strong>(Voter2)</strong> Voter, Montalenti, Germann, Annual Review of Materials
-Research 32, 321 (2002).</p>
-</div>
-</div>
+include the "ave" fixes such as <A HREF = "fix_ave_spatial.html">fix
+ave/spatial</A>.  Also <A HREF = "fix_dt_reset.html">fix
+dt/reset</A> and <A HREF = "fix_deposit.html">fix deposit</A>.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_event_displace.html">compute event/displace</A>,
+<A HREF = "min_modify.html">min_modify</A>, <A HREF = "min_style.html">min_style</A>,
+<A HREF = "run_style.html">run_style</A>, <A HREF = "minimize.html">minimize</A>,
+<A HREF = "velocity.html">velocity</A>, <A HREF = "temper.html">temper</A>, <A HREF = "neb.html">neb</A>,
+<A HREF = "tad.html">tad</A>
+</P>
+<P><B>Default:</B> 
+</P>
+<P>The option defaults are min = 0.1 0.1 40 50, no temp setting, vel =
+geom gaussian, and time = step.
+</P>
+<HR>
 
+<A NAME = "Voter"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Voter)</B> Voter, Phys Rev B, 57, 13985 (1998).
+</P>
+<A NAME = "Voter2"></A>
 
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
-</footer>
-
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
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\ No newline at end of file
+<P><B>(Voter2)</B> Voter, Montalenti, Germann, Annual Review of Materials
+Research 32, 321 (2002).
+</P>
+</HTML>
diff --git a/doc/print.html b/doc/print.html
index 12d4d825f5..e97b5e2188 100644
--- a/doc/print.html
+++ b/doc/print.html
@@ -1,266 +1,86 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
-<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
-<head>
-  <meta charset="utf-8">
-  
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-            
-  <div class="section" id="print-command">
-<span id="index-0"></span><h1>print command<a class="headerlink" href="#print-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>print string keyword value
-</pre></div>
-</div>
-<ul class="simple">
-<li>string = text string to print, which may contain variables</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>file</em> or <em>append</em> or <em>screen</em></li>
-</ul>
-<pre class="literal-block">
-<em>file</em> value = filename
-  <em>append</em> value = filename
-  <em>screen</em> value = <em>yes</em> or <em>no</em>
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>print &quot;Done with equilibration&quot; file info.dat
+
+
+<HR>
+
+<H3>print command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>print string keyword value 
+</PRE>
+<UL><LI>string = text string to print, which may contain variables 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>file</I> or <I>append</I> or <I>screen</I> 
+
+<PRE>  <I>file</I> value = filename
+  <I>append</I> value = filename
+  <I>screen</I> value = <I>yes</I> or <I>no</I> 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>print "Done with equilibration" file info.dat
 print Vol=$v append info.dat screen no
-print &quot;The system volume is now $v&quot;
-print &#39;The system volume is now $v&#39;
-print &quot;&quot;&quot;
+print "The system volume is now $v" 
+print 'The system volume is now $v'
+print """
 System volume = $v
 System temperature = $t
-&quot;&quot;&quot;
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Print a text string to the screen and logfile.  The text string must
+""" 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Print a text string to the screen and logfile.  The text string must
 be a single argument, so if it is one line but more than one word, it
 should be enclosed in single or double quotes.  To generate multiple
 lines of output, the string can be enclosed in triple quotes, as in
 the last example above.  If the text string contains variables, they
-will be evaluated and their current values printed.</p>
-<p>If the <em>file</em> or <em>append</em> keyword is used, a filename is specified to
-which the output will be written.  If <em>file</em> is used, then the
-filename is overwritten if it already exists.  If <em>append</em> is used,
+will be evaluated and their current values printed.
+</P>
+<P>If the <I>file</I> or <I>append</I> keyword is used, a filename is specified to
+which the output will be written.  If <I>file</I> is used, then the
+filename is overwritten if it already exists.  If <I>append</I> is used,
 then the filename is appended to if it already exists, or created if
-it does not exist.</p>
-<p>If the <em>screen</em> keyword is used, output to the screen and logfile can
-be turned on or off as desired.</p>
-<p>If you want the print command to be executed multiple times (with
+it does not exist.
+</P>
+<P>If the <I>screen</I> keyword is used, output to the screen and logfile can
+be turned on or off as desired.
+</P>
+<P>If you want the print command to be executed multiple times (with
 changing variable values), there are 3 options.  First, consider using
-the <a class="reference internal" href="fix_print.html"><em>fix print</em></a> command, which will print a string
+the <A HREF = "fix_print.html">fix print</A> command, which will print a string
 periodically during a simulation.  Second, the print command can be
-used as an argument to the <em>every</em> option of the <a class="reference internal" href="run.html"><em>run</em></a>
+used as an argument to the <I>every</I> option of the <A HREF = "run.html">run</A>
 command.  Third, the print command could appear in a section of the
-input script that is looped over (see the <a class="reference internal" href="jump.html"><em>jump</em></a> and
-<a class="reference internal" href="next.html"><em>next</em></a> commands).</p>
-<p>See the <a class="reference internal" href="variable.html"><em>variable</em></a> command for a description of <em>equal</em>
+input script that is looped over (see the <A HREF = "jump.html">jump</A> and
+<A HREF = "next.html">next</A> commands).
+</P>
+<P>See the <A HREF = "variable.html">variable</A> command for a description of <I>equal</I>
 style variables which are typically the most useful ones to use with
 the print command.  Equal-style variables can calculate formulas
 involving mathematical operations, atom properties, group properties,
 thermodynamic properties, global values calculated by a
-<a class="reference internal" href="compute.html"><em>compute</em></a> or <a class="reference internal" href="fix.html"><em>fix</em></a>, or references to other
-<a class="reference internal" href="variable.html"><em>variables</em></a>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_print.html"><em>fix print</em></a>, <a class="reference internal" href="variable.html"><em>variable</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are no file output and screen = yes.</p>
-</div>
-</div>
-
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+<A HREF = "compute.html">compute</A> or <A HREF = "fix.html">fix</A>, or references to other
+<A HREF = "variable.html">variables</A>.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_print.html">fix print</A>, <A HREF = "variable.html">variable</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are no file output and screen = yes.
+</P>
+</HTML>
diff --git a/doc/processors.html b/doc/processors.html
index e12d525612..d819aa4fb9 100644
--- a/doc/processors.html
+++ b/doc/processors.html
@@ -1,144 +1,28 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
-           <div itemprop="articleBody">
-            
-  <div class="section" id="processors-command">
-<span id="index-0"></span><h1>processors command<a class="headerlink" href="#processors-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>processors Px Py Pz keyword args ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>Px,Py,Pz = # of processors in each dimension of 3d grid overlaying the simulation domain</li>
-<li>zero or more keyword/arg pairs may be appended</li>
-<li>keyword = <em>grid</em> or <em>map</em> or <em>part</em> or <em>file</em></li>
-</ul>
-<pre class="literal-block">
-<em>grid</em> arg = gstyle params ...
-    gstyle = <em>onelevel</em> or <em>twolevel</em> or <em>numa</em> or <em>custom</em>
+
+
+<HR>
+
+<H3>processors command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>processors Px Py Pz keyword args ... 
+</PRE>
+<UL><LI>Px,Py,Pz = # of processors in each dimension of 3d grid overlaying the simulation domain 
+
+<LI>zero or more keyword/arg pairs may be appended 
+
+<LI>keyword = <I>grid</I> or <I>map</I> or <I>part</I> or <I>file</I> 
+
+<PRE>  <I>grid</I> arg = gstyle params ...
+    gstyle = <I>onelevel</I> or <I>twolevel</I> or <I>numa</I> or <I>custom</I>
       onelevel params = none
       twolevel params = Nc Cx Cy Cz
         Nc = number of cores per node
@@ -146,355 +30,322 @@
       numa params = none
       custom params = infile
         infile = file containing grid layout
-  <em>map</em> arg = <em>cart</em> or <em>cart/reorder</em> or <em>xyz</em> or <em>xzy</em> or <em>yxz</em> or <em>yzx</em> or <em>zxy</em> or <em>zyx</em>
+  <I>map</I> arg = <I>cart</I> or <I>cart/reorder</I> or <I>xyz</I> or <I>xzy</I> or <I>yxz</I> or <I>yzx</I> or <I>zxy</I> or <I>zyx</I>
      cart = use MPI_Cart() methods to map processors to 3d grid with reorder = 0
      cart/reorder = use MPI_Cart() methods to map processors to 3d grid with reorder = 1
      xyz,xzy,yxz,yzx,zxy,zyx = map procesors to 3d grid in IJK ordering
-  <em>numa</em> arg = none
-  <em>part</em> args = Psend Precv cstyle
+  <I>numa</I> arg = none
+  <I>part</I> args = Psend Precv cstyle
     Psend = partition # (1 to Np) which will send its processor layout
     Precv = partition # (1 to Np) which will recv the processor layout
-    cstyle = <em>multiple</em>
-      <em>multiple</em> = Psend grid will be multiple of Precv grid in each dimension
-  <em>file</em> arg = outfile
-    outfile = name of file to write 3d grid of processors to
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>processors * * 5
+    cstyle = <I>multiple</I>
+      <I>multiple</I> = Psend grid will be multiple of Precv grid in each dimension
+  <I>file</I> arg = outfile
+    outfile = name of file to write 3d grid of processors to 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>processors * * 5 
 processors 2 4 4
 processors * * 8 map xyz
 processors * * * grid numa
 processors * * * grid twolevel 4 * * 1
 processors 4 8 16 grid custom myfile
-processors * * * part 1 2 multiple
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Specify how processors are mapped as a regular 3d grid to the global
+processors * * * part 1 2 multiple 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Specify how processors are mapped as a regular 3d grid to the global
 simulation box.  The mapping involves 2 steps.  First if there are P
 processors it means choosing a factorization P = Px by Py by Pz so
 that there are Px processors in the x dimension, and similarly for the
 y and z dimensions.  Second, the P processors are mapped to the
 regular 3d grid.  The arguments to this command control each of these
-2 steps.</p>
-<p>The Px, Py, Pz parameters affect the factorization.  Any of the 3
-parameters can be specified with an asterisk &#8220;*&#8221;, which means LAMMPS
+2 steps.
+</P>
+<P>The Px, Py, Pz parameters affect the factorization.  Any of the 3
+parameters can be specified with an asterisk "*", which means LAMMPS
 will choose the number of processors in that dimension of the grid.
 It will do this based on the size and shape of the global simulation
-box so as to minimize the surface-to-volume ratio of each processor&#8217;s
-sub-domain.</p>
-<p>Choosing explicit values for Px or Py or Pz can be used to override
+box so as to minimize the surface-to-volume ratio of each processor's
+sub-domain.
+</P>
+<P>Choosing explicit values for Px or Py or Pz can be used to override
 the default manner in which LAMMPS will create the regular 3d grid of
 processors, if it is known to be sub-optimal for a particular problem.
 E.g. a problem where the extent of atoms will change dramatically in a
-particular dimension over the course of the simulation.</p>
-<p>The product of Px, Py, Pz must equal P, the total # of processors
-LAMMPS is running on.  For a <a class="reference internal" href="dimension.html"><em>2d simulation</em></a>, Pz must
-equal 1.</p>
-<p>Note that if you run on a prime number of processors P, then a grid
+particular dimension over the course of the simulation.
+</P>
+<P>The product of Px, Py, Pz must equal P, the total # of processors
+LAMMPS is running on.  For a <A HREF = "dimension.html">2d simulation</A>, Pz must
+equal 1.
+</P>
+<P>Note that if you run on a prime number of processors P, then a grid
 such as 1 x P x 1 will be required, which may incur extra
-communication costs due to the high surface area of each processor&#8217;s
-sub-domain.</p>
-<p>Also note that if multiple partitions are being used then P is the
-number of processors in this partition; see <a class="reference internal" href="Section_start.html#start-7"><span>this section</span></a> for an explanation of the
+communication costs due to the high surface area of each processor's
+sub-domain.
+</P>
+<P>Also note that if multiple partitions are being used then P is the
+number of processors in this partition; see <A HREF = "Section_start.html#start_7">this
+section</A> for an explanation of the
 -partition command-line switch.  Also note that you can prefix the
-processors command with the <a class="reference internal" href="partition.html"><em>partition</em></a> command to
-easily specify different Px,Py,Pz values for different partitions.</p>
-<p>You can use the <a class="reference internal" href="partition.html"><em>partition</em></a> command to specify
-different processor grids for different partitions, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>partition yes 1 processors 4 4 4
-partition yes 2 processors 2 3 2
-</pre></div>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">This command only affects the initial regular 3d grid
+processors command with the <A HREF = "partition.html">partition</A> command to
+easily specify different Px,Py,Pz values for different partitions.
+</P>
+<P>You can use the <A HREF = "partition.html">partition</A> command to specify
+different processor grids for different partitions, e.g.
+</P>
+<PRE>partition yes 1 processors 4 4 4
+partition yes 2 processors 2 3 2 
+</PRE>
+<P>IMPORTANT NOTE: This command only affects the initial regular 3d grid
 created when the simulation box is first specified via a
-<a class="reference internal" href="create_box.html"><em>create_box</em></a> or <a class="reference internal" href="read_data.html"><em>read_data</em></a> or
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command.  Or if the simulation box is
-re-created via the <a class="reference internal" href="replicate.html"><em>replicate</em></a> command.  The same
+<A HREF = "create_box.html">create_box</A> or <A HREF = "read_data.html">read_data</A> or
+<A HREF = "read_restart.html">read_restart</A> command.  Or if the simulation box is
+re-created via the <A HREF = "replicate.html">replicate</A> command.  The same
 regular grid is initially created, regardless of which
-<a class="reference internal" href="comm_style.html"><em>comm_style</em></a> command is in effect.</p>
-</div>
-<p>If load-balancing is never invoked via the <a class="reference internal" href="balance.html"><em>balance</em></a> or
-<a class="reference internal" href="fix_balance.html"><em>fix balance</em></a> commands, then the initial regular grid
+<A HREF = "comm_style.html">comm_style</A> command is in effect.
+</P>
+<P>If load-balancing is never invoked via the <A HREF = "balance.html">balance</A> or
+<A HREF = "fix_balance.html">fix balance</A> commands, then the initial regular grid
 will persist for all simulations.  If balancing is performed, some of
 the methods invoked by those commands retain the logical toplogy of
 the initial 3d grid, and the mapping of processors to the grid
 specified by the processors command.  However the grid spacings in
 different dimensions may change, so that processors own sub-domains of
-different sizes.  If the <a class="reference internal" href="comm_style.html"><em>comm_style tiled</em></a> command is
+different sizes.  If the <A HREF = "comm_style.html">comm_style tiled</A> command is
 used, methods invoked by the balancing commands may discard the 3d
 grid of processors and tile the simulation domain with sub-domains of
 different sizes and shapes which no longer have a logical 3d
 connectivity.  If that occurs, all the information specified by the
-processors command is ignored.</p>
-<hr class="docutils" />
-<p>The <em>grid</em> keyword affects the factorization of P into Px,Py,Pz and it
+processors command is ignored.
+</P>
+<HR>
+
+<P>The <I>grid</I> keyword affects the factorization of P into Px,Py,Pz and it
 can also affect how the P processor IDs are mapped to the 3d grid of
-processors.</p>
-<p>The <em>onelevel</em> style creates a 3d grid that is compatible with the
+processors.
+</P>
+<P>The <I>onelevel</I> style creates a 3d grid that is compatible with the
 Px,Py,Pz settings, and which minimizes the surface-to-volume ratio of
-each processor&#8217;s sub-domain, as described above.  The mapping of
-processors to the grid is determined by the <em>map</em> keyword setting.</p>
-<p>The <em>twolevel</em> style can be used on machines with multicore nodes to
+each processor's sub-domain, as described above.  The mapping of
+processors to the grid is determined by the <I>map</I> keyword setting.
+</P>
+<P>The <I>twolevel</I> style can be used on machines with multicore nodes to
 minimize off-node communication.  It insures that contiguous
 sub-sections of the 3d grid are assigned to all the cores of a node.
-For example if <em>Nc</em> is 4, then 2x2x1 or 2x1x2 or 1x2x2 sub-sections of
+For example if <I>Nc</I> is 4, then 2x2x1 or 2x1x2 or 1x2x2 sub-sections of
 the 3d grid will correspond to the cores of each node.  This affects
-both the factorization and mapping steps.</p>
-<p>The <em>Cx</em>, <em>Cy</em>, <em>Cz</em> settings are similar to the <em>Px</em>, <em>Py</em>, <em>Pz</em>
-settings, only their product should equal <em>Nc</em>.  Any of the 3
-parameters can be specified with an asterisk &#8220;*&#8221;, which means LAMMPS
-will choose the number of cores in that dimension of the node&#8217;s
+both the factorization and mapping steps.
+</P>
+<P>The <I>Cx</I>, <I>Cy</I>, <I>Cz</I> settings are similar to the <I>Px</I>, <I>Py</I>, <I>Pz</I>
+settings, only their product should equal <I>Nc</I>.  Any of the 3
+parameters can be specified with an asterisk "*", which means LAMMPS
+will choose the number of cores in that dimension of the node's
 sub-grid.  As with Px,Py,Pz, it will do this based on the size and
 shape of the global simulation box so as to minimize the
-surface-to-volume ratio of each processor&#8217;s sub-domain.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">For the <em>twolevel</em> style to work correctly, it
+surface-to-volume ratio of each processor's sub-domain.
+</P>
+<P>IMPORTANT NOTE: For the <I>twolevel</I> style to work correctly, it
 assumes the MPI ranks of processors LAMMPS is running on are ordered
 by core and then by node.  E.g. if you are running on 2 quad-core
 nodes, for a total of 8 processors, then it assumes processors 0,1,2,3
 are on node 1, and processors 4,5,6,7 are on node 2.  This is the
 default rank ordering for most MPI implementations, but some MPIs
 provide options for this ordering, e.g. via environment variable
-settings.</p>
-</div>
-<p>The <em>numa</em> style operates similar to the <em>twolevel</em> keyword except
+settings.
+</P>
+<P>The <I>numa</I> style operates similar to the <I>twolevel</I> keyword except
 that it auto-detects which cores are running on which nodes.
 Currently, it does this in only 2 levels, but it may be extended in
 the future to account for socket topology and other non-uniform memory
 access (NUMA) costs.  It also uses a different algorithm than the
-<em>twolevel</em> keyword for doing the two-level factorization of the
+<I>twolevel</I> keyword for doing the two-level factorization of the
 simulation box into a 3d processor grid to minimize off-node
 communication, and it does its own MPI-based mapping of nodes and
 cores to the regular 3d grid.  Thus it may produce a different layout
-of the processors than the <em>twolevel</em> options.</p>
-<p>The <em>numa</em> style will give an error if the number of MPI processes is
+of the processors than the <I>twolevel</I> options.
+</P>
+<P>The <I>numa</I> style will give an error if the number of MPI processes is
 not divisible by the number of cores used per node, or any of the Px
-or Py of Pz values is greater than 1.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Unlike the <em>twolevel</em> style, the <em>numa</em> style does not
+or Py of Pz values is greater than 1.
+</P>
+<P>IMPORTANT NOTE: Unlike the <I>twolevel</I> style, the <I>numa</I> style does not
 require any particular ordering of MPI ranks i norder to work
 correctly.  This is because it auto-detects which processes are
-running on which nodes.</p>
-</div>
-<p>The <em>custom</em> style uses the file <em>infile</em> to define both the 3d
-factorization and the mapping of processors to the grid.</p>
-<p>The file should have the following format.  Any number of initial
-blank or comment lines (starting with a &#8220;#&#8221; character) can be present.
+running on which nodes.
+</P>
+<P>The <I>custom</I> style uses the file <I>infile</I> to define both the 3d
+factorization and the mapping of processors to the grid.
+</P>
+<P>The file should have the following format.  Any number of initial
+blank or comment lines (starting with a "#" character) can be present.
 The first non-blank, non-comment line should have
-3 values:</p>
-<div class="highlight-python"><div class="highlight"><pre>Px Py Py
-</pre></div>
-</div>
-<p>These must be compatible with the total number of processors
-and the Px, Py, Pz settings of the processors commmand.</p>
-<p>This line should be immediately followed by
-P = Px*Py*Pz lines of the form:</p>
-<div class="highlight-python"><div class="highlight"><pre>ID I J K
-</pre></div>
-</div>
-<p>where ID is a processor ID (from 0 to P-1) and I,J,K are the
+3 values:
+</P>
+<PRE>Px Py Py 
+</PRE>
+<P>These must be compatible with the total number of processors
+and the Px, Py, Pz settings of the processors commmand.
+</P>
+<P>This line should be immediately followed by
+P = Px*Py*Pz lines of the form:
+</P>
+<PRE>ID I J K 
+</PRE>
+<P>where ID is a processor ID (from 0 to P-1) and I,J,K are the
 processors location in the 3d grid.  I must be a number from 1 to Px
 (inclusive) and similarly for J and K.  The P lines can be listed in
-any order, but no processor ID should appear more than once.</p>
-<hr class="docutils" />
-<p>The <em>map</em> keyword affects how the P processor IDs (from 0 to P-1) are
+any order, but no processor ID should appear more than once.
+</P>
+<HR>
+
+<P>The <I>map</I> keyword affects how the P processor IDs (from 0 to P-1) are
 mapped to the 3d grid of processors.  It is only used by the
-<em>onelevel</em> and <em>twolevel</em> grid settings.</p>
-<p>The <em>cart</em> style uses the family of MPI Cartesian functions to perform
+<I>onelevel</I> and <I>twolevel</I> grid settings.  
+</P>
+<P>The <I>cart</I> style uses the family of MPI Cartesian functions to perform
 the mapping, namely MPI_Cart_create(), MPI_Cart_get(),
 MPI_Cart_shift(), and MPI_Cart_rank().  It invokes the
 MPI_Cart_create() function with its reorder flag = 0, so that MPI is
-not free to reorder the processors.</p>
-<p>The <em>cart/reorder</em> style does the same thing as the <em>cart</em> style
+not free to reorder the processors.
+</P>
+<P>The <I>cart/reorder</I> style does the same thing as the <I>cart</I> style
 except it sets the reorder flag to 1, so that MPI can reorder
-processors if it desires.</p>
-<p>The <em>xyz</em>, <em>xzy</em>, <em>yxz</em>, <em>yzx</em>, <em>zxy</em>, and <em>zyx</em> styles are all
+processors if it desires.
+</P>
+<P>The <I>xyz</I>, <I>xzy</I>, <I>yxz</I>, <I>yzx</I>, <I>zxy</I>, and <I>zyx</I> styles are all
 similar.  If the style is IJK, then it maps the P processors to the
 grid so that the processor ID in the I direction varies fastest, the
 processor ID in the J direction varies next fastest, and the processor
 ID in the K direction varies slowest.  For example, if you select
-style <em>xyz</em> and you have a 2x2x2 grid of 8 processors, the assignments
-of the 8 octants of the simulation domain will be:</p>
-<div class="highlight-python"><div class="highlight"><pre>proc 0 = lo x, lo y, lo z octant
+style <I>xyz</I> and you have a 2x2x2 grid of 8 processors, the assignments
+of the 8 octants of the simulation domain will be:
+</P>
+<PRE>proc 0 = lo x, lo y, lo z octant
 proc 1 = hi x, lo y, lo z octant
 proc 2 = lo x, hi y, lo z octant
 proc 3 = hi x, hi y, lo z octant
 proc 4 = lo x, lo y, hi z octant
 proc 5 = hi x, lo y, hi z octant
 proc 6 = lo x, hi y, hi z octant
-proc 7 = hi x, hi y, hi z octant
-</pre></div>
-</div>
-<p>Note that, in principle, an MPI implementation on a particular machine
-should be aware of both the machine&#8217;s network topology and the
+proc 7 = hi x, hi y, hi z octant 
+</PRE>
+<P>Note that, in principle, an MPI implementation on a particular machine
+should be aware of both the machine's network topology and the
 specific subset of processors and nodes that were assigned to your
 simulation.  Thus its MPI_Cart calls can optimize the assignment of
 MPI processes to the 3d grid to minimize communication costs.  In
 practice, however, few if any MPI implementations actually do this.
-So it is likely that the <em>cart</em> and <em>cart/reorder</em> styles simply give
-the same result as one of the IJK styles.</p>
-<p>Also note, that for the <em>twolevel</em> grid style, the <em>map</em> setting is
+So it is likely that the <I>cart</I> and <I>cart/reorder</I> styles simply give
+the same result as one of the IJK styles.
+</P>
+<P>Also note, that for the <I>twolevel</I> grid style, the <I>map</I> setting is
 used to first map the nodes to the 3d grid, then again to the cores
-within each node.  For the latter step, the <em>cart</em> and <em>cart/reorder</em>
-styles are not supported, so an <em>xyz</em> style is used in their place.</p>
-<hr class="docutils" />
-<p>The <em>part</em> keyword affects the factorization of P into Px,Py,Pz.</p>
-<p>It can be useful when running in multi-partition mode, e.g. with the
-<a class="reference internal" href="run_style.html"><em>run_style verlet/split</em></a> command.  It specifies a
-dependency bewteen a sending partition <em>Psend</em> and a receiving
-partition <em>Precv</em> which is enforced when each is setting up their own
-mapping of their processors to the simulation box.  Each of <em>Psend</em>
-and <em>Precv</em> must be integers from 1 to Np, where Np is the number of
-partitions you have defined via the <a class="reference internal" href="Section_start.html#start-7"><span>-partition command-line switch</span></a>.</p>
-<p>A &#8220;dependency&#8221; means that the sending partition will create its
+within each node.  For the latter step, the <I>cart</I> and <I>cart/reorder</I>
+styles are not supported, so an <I>xyz</I> style is used in their place.
+</P>
+<HR>
+
+<P>The <I>part</I> keyword affects the factorization of P into Px,Py,Pz.
+</P>
+<P>It can be useful when running in multi-partition mode, e.g. with the
+<A HREF = "run_style.html">run_style verlet/split</A> command.  It specifies a
+dependency bewteen a sending partition <I>Psend</I> and a receiving
+partition <I>Precv</I> which is enforced when each is setting up their own
+mapping of their processors to the simulation box.  Each of <I>Psend</I>
+and <I>Precv</I> must be integers from 1 to Np, where Np is the number of
+partitions you have defined via the <A HREF = "Section_start.html#start_7">-partition command-line
+switch</A>.
+</P>
+<P>A "dependency" means that the sending partition will create its
 regular 3d grid as Px by Py by Pz and after it has done this, it will
 send the Px,Py,Pz values to the receiving partition.  The receiving
 partition will wait to receive these values before creating its own
-regular 3d grid and will use the sender&#8217;s Px,Py,Pz values as a
+regular 3d grid and will use the sender's Px,Py,Pz values as a
 constraint.  The nature of the constraint is determined by the
-<em>cstyle</em> argument.</p>
-<p>For a <em>cstyle</em> of <em>multiple</em>, each dimension of the sender&#8217;s processor
+<I>cstyle</I> argument.
+</P>
+<P>For a <I>cstyle</I> of <I>multiple</I>, each dimension of the sender's processor
 grid is required to be an integer multiple of the corresponding
-dimension in the receiver&#8217;s processor grid.  This is a requirement of
-the <a class="reference internal" href="run_style.html"><em>run_style verlet/split</em></a> command.</p>
-<p>For example, assume the sending partition creates a 4x6x10 grid = 240
+dimension in the receiver's processor grid.  This is a requirement of
+the <A HREF = "run_style.html">run_style verlet/split</A> command.
+</P>
+<P>For example, assume the sending partition creates a 4x6x10 grid = 240
 processor grid.  If the receiving partition is running on 80
 processors, it could create a 4x2x10 grid, but it will not create a
 2x4x10 grid, since in the y-dimension, 6 is not an integer multiple of
-4.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you use the <a class="reference internal" href="partition.html"><em>partition</em></a> command to
-invoke different &#8220;processsors&#8221; commands on different partitions, and
-you also use the <em>part</em> keyword, then you must insure that both the
-sending and receiving partitions invoke the &#8220;processors&#8221; command that
-connects the 2 partitions via the <em>part</em> keyword.  LAMMPS cannot
+4.
+</P>
+<P>IMPORTANT NOTE: If you use the <A HREF = "partition.html">partition</A> command to
+invoke different "processsors" commands on different partitions, and
+you also use the <I>part</I> keyword, then you must insure that both the
+sending and receiving partitions invoke the "processors" command that
+connects the 2 partitions via the <I>part</I> keyword.  LAMMPS cannot
 easily check for this, but your simulation will likely hang in its
-setup phase if this error has been made.</p>
-</div>
-<hr class="docutils" />
-<p>The <em>file</em> keyword writes the mapping of the factorization of P
+setup phase if this error has been made.
+</P>
+<HR>
+
+<P>The <I>file</I> keyword writes the mapping of the factorization of P
 processors and their mapping to the 3d grid to the specified file
-<em>outfile</em>.  This is useful to check that you assigned physical
+<I>outfile</I>.  This is useful to check that you assigned physical
 processors in the manner you desired, which can be tricky to figure
 out, especially when running on multiple partitions or on, a multicore
 machine or when the processor ranks were reordered by use of the
-<a class="reference internal" href="Section_start.html#start-7"><span>-reorder command-line switch</span></a> or due to
-use of MPI-specific launch options such as a config file.</p>
-<p>If you have multiple partitions you should insure that each one writes
-to a different file, e.g. using a <a class="reference internal" href="variable.html"><em>world-style variable</em></a>
+<A HREF = "Section_start.html#start_7">-reorder command-line switch</A> or due to
+use of MPI-specific launch options such as a config file.
+</P>
+<P>If you have multiple partitions you should insure that each one writes
+to a different file, e.g. using a <A HREF = "variable.html">world-style variable</A>
 for the filename.  The file has a self-explanatory header, followed by
-one-line per processor in this format:</p>
-<p>world-ID universe-ID original-ID: I J K: name</p>
-<p>The IDs are the processor&#8217;s rank in this simulation (the world), the
+one-line per processor in this format:
+</P>
+<P>world-ID universe-ID original-ID: I J K: name
+</P>
+<P>The IDs are the processor's rank in this simulation (the world), the
 universe (of multiple simulations), and the original MPI communicator
 used to instantiate LAMMPS, respectively.  The world and universe IDs
 will only be different if you are running on more than one partition;
-see the <a class="reference internal" href="Section_start.html#start-7"><span>-partition command-line switch</span></a>.
+see the <A HREF = "Section_start.html#start_7">-partition command-line switch</A>.
 The universe and original IDs will only be different if you used the
-<a class="reference internal" href="Section_start.html#start-7"><span>-reorder command-line switch</span></a> to reorder
+<A HREF = "Section_start.html#start_7">-reorder command-line switch</A> to reorder
 the processors differently than their rank in the original
-communicator LAMMPS was instantiated with.</p>
-<p>I,J,K are the indices of the processor in the regular 3d grid, each
+communicator LAMMPS was instantiated with.
+</P>
+<P>I,J,K are the indices of the processor in the regular 3d grid, each
 from 1 to Nd, where Nd is the number of processors in that dimension
-of the grid.</p>
-<p>The <em>name</em> is what is returned by a call to MPI_Get_processor_name()
+of the grid.
+</P>
+<P>The <I>name</I> is what is returned by a call to MPI_Get_processor_name()
 and should represent an identifier relevant to the physical processors
 in your machine.  Note that depending on the MPI implementation,
-multiple cores can have the same <em>name</em>.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command cannot be used after the simulation box is defined by a
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="create_box.html"><em>create_box</em></a> command.
+multiple cores can have the same <I>name</I>.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>This command cannot be used after the simulation box is defined by a
+<A HREF = "read_data.html">read_data</A> or <A HREF = "create_box.html">create_box</A> command.
 It can be used before a restart file is read to change the 3d
-processor grid from what is specified in the restart file.</p>
-<p>The <em>grid numa</em> keyword only currently works with the <em>map cart</em>
-option.</p>
-<p>The <em>part</em> keyword (for the receiving partition) only works with the
-<em>grid onelevel</em> or <em>grid twolevel</em> options.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="partition.html"><em>partition</em></a>, <a class="reference internal" href="Section_start.html#start-7"><span>-reorder command-line switch</span></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are Px Py Pz = * * <a href="#id1"><span class="problematic" id="id2">*</span></a>, grid = onelevel, and map =
-cart.</p>
-</div>
-</div>
-
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\ No newline at end of file
+processor grid from what is specified in the restart file.
+</P>
+<P>The <I>grid numa</I> keyword only currently works with the <I>map cart</I>
+option.
+</P>
+<P>The <I>part</I> keyword (for the receiving partition) only works with the
+<I>grid onelevel</I> or <I>grid twolevel</I> options.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "partition.html">partition</A>, <A HREF = "Section_start.html#start_7">-reorder command-line switch</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are Px Py Pz = * * *, grid = onelevel, and map =
+cart.
+</P>
+</HTML>
diff --git a/doc/python.html b/doc/python.html
index bc569c1749..02193dd770 100644
--- a/doc/python.html
+++ b/doc/python.html
@@ -1,247 +1,130 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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-            
-  <div class="section" id="python-command">
-<span id="index-0"></span><h1>python command<a class="headerlink" href="#python-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>python func keyword args ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>func = name of Python function</li>
-<li>one or more keyword/args pairs must be appended</li>
-</ul>
-<pre class="literal-block">
-keyword = <em>invoke</em> or <em>input</em> or <em>return</em> or <em>format</em> or <em>file</em> or <em>here</em> or <em>exists</em>
-  <em>invoke</em> arg = none = invoke the previously defined Python function
-  <em>input</em> args = N i1 i2 ... iN
+
+
+<HR>
+
+<H3>python command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>python func keyword args ... 
+</PRE>
+<UL><LI>func = name of Python function 
+
+<LI>one or more keyword/args pairs must be appended 
+
+<PRE>keyword = <I>invoke</I> or <I>input</I> or <I>return</I> or <I>format</I> or <I>file</I> or <I>here</I> or <I>exists</I>
+  <I>invoke</I> arg = none = invoke the previously defined Python function
+  <I>input</I> args = N i1 i2 ... iN
     N = # of inputs to function
     i1,...,iN = value, SELF, or LAMMPS variable name
       value = integer number, floating point number, or string
       SELF = reference to LAMMPS itself which can be accessed by Python function
       variable = v_name, where name = name of LAMMPS variable, e.g. v_abc
-  <em>return</em> arg = varReturn
+  <I>return</I> arg = varReturn
     varReturn = v_name  = LAMMPS variable name which return value of function will be assigned to
-  <em>format</em> arg = fstring with M characters
+  <I>format</I> arg = fstring with M characters 
     M = N if no return value, where N = # of inputs
     M = N+1 if there is a return value
     fstring = each character (i,f,s,p) corresponds in order to an input or return value
     'i' = integer, 'f' = floating point, 's' = string, 'p' = SELF
-  <em>file</em> arg = filename
+  <I>file</I> arg = filename
     filename = file of Python code, which defines func
-  <em>here</em> arg = inline
+  <I>here</I> arg = inline
     inline = one or more lines of Python code which defines func
              must be a single argument, typically enclosed between triple quotes
-  <em>exists</em> arg = none = Python code has been loaded by previous python command
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>python pForce input 2 v_x 20.0 return v_f format fff file force.py
-python pForce invoke
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>python factorial input 1 myN return v_fac format ii here &quot;&quot;&quot;
+  <I>exists</I> arg = none = Python code has been loaded by previous python command 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>python pForce input 2 v_x 20.0 return v_f format fff file force.py
+python pForce invoke 
+</PRE>
+<PRE>python factorial input 1 myN return v_fac format ii here """
 def factorial(n):
   if n == 1: return n
   return n * factorial(n-1)
- &quot;&quot;&quot;
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>python loop input 1 SELF return v_value format -f here &quot;&quot;&quot;
+ """ 
+</PRE>
+<PRE>python loop input 1 SELF return v_value format -f here """
 def loop(lmpptr,N,cut0):
   from lammps import lammps
-  lmp = lammps(ptr=lmpptr)
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre><span class="c"># loop N times, increasing cutoff each time</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>for i in range(N):
+  lmp = lammps(ptr=lmpptr) 
+</PRE>
+<PRE>  # loop N times, increasing cutoff each time 
+</PRE>
+<PRE>  for i in range(N):
     cut = cut0 + i*0.1
-    lmp.set_variable(&quot;cut&quot;,cut)               # set a variable in LAMMPS
-    lmp.command(&quot;pair_style lj/cut $*cut*&quot;)   # LAMMPS commands
-    lmp.command(&quot;pair_coeff * * 1.0 1.0&quot;)
-    lmp.command(&quot;run 100&quot;)
- &quot;&quot;&quot;
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">It is not currently possible to use the
-<a class="reference internal" href=""><em>python</em></a> command described in this section with Python 3,
+    lmp.set_variable("cut",cut)               # set a variable in LAMMPS
+    lmp.command("pair_style lj/cut $<I>cut</I>")   # LAMMPS commands
+    lmp.command("pair_coeff * * 1.0 1.0")
+    lmp.command("run 100")
+ """ 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>IMPORTANT NOTE: It is not currently possible to use the
+<A HREF = "python.html">python</A> command described in this section with Python 3,
 only with Python 2.  The C API changed from Python 2 to 3 and the
-LAMMPS code is not compatible with both.</p>
-</div>
-<p>Define a Python function or execute a previously defined function.
+LAMMPS code is not compatible with both.
+</P>
+<P>Define a Python function or execute a previously defined function.
 Arguments, including LAMMPS variables, can be passed to the function
 from the LAMMPS input script and a value returned by the Python
 function to a LAMMPS variable.  The Python code for the function can
 be included directly in the input script or in a separate Python file.
-The function can be standard Python code or it can make &#8220;callbacks&#8221; to
+The function can be standard Python code or it can make "callbacks" to
 LAMMPS through its library interface to query or set internal values
 within LAMMPS.  This is a powerful mechanism for performing complex
 operations in a LAMMPS input script that are not possible with the
 simple input script and variable syntax which LAMMPS defines.  Thus
-your input script can operate more like a true programming language.</p>
-<p>Use of this command requires building LAMMPS with the PYTHON package
+your input script can operate more like a true programming language.
+</P>
+<P>Use of this command requires building LAMMPS with the PYTHON package
 which links to the Python library so that the Python interpreter is
-embedded in LAMMPS.  More details about this process are given below.</p>
-<p>There are two ways to invoke a Python function once it has been
-defined.  One is using the <em>invoke</em> keyword.  The other is to assign
-the function to a <a class="reference internal" href="variable.html"><em>python-style variable</em></a> defined in
+embedded in LAMMPS.  More details about this process are given below.
+</P>
+<P>There are two ways to invoke a Python function once it has been
+defined.  One is using the <I>invoke</I> keyword.  The other is to assign
+the function to a <A HREF = "variable.html">python-style variable</A> defined in
 your input script.  Whenever the variable is evaluated, it will
 execute the Python function to assign a value to the variable.  Note
 that variables can be evaluated in many different ways within LAMMPS.
 They can be substituted for directly in an input script.  Or they can
 be passed to various commands as arguments, so that the variable is
-evaluated during a simulation run.</p>
-<p>A broader overview of how Python can be used with LAMMPS is
-given in <a class="reference internal" href="Section_python.html"><em>Section python</em></a>.  There is an
+evaluated during a simulation run.
+</P>
+<P>A broader overview of how Python can be used with LAMMPS is
+given in <A HREF = "Section_python.html">Section python</A>.  There is an
 examples/python directory which illustrates use of the python
-command.</p>
-<hr class="docutils" />
-<p>The <em>func</em> setting specifies the name of the Python function.  The
-code for the function is defined using the <em>file</em> or <em>here</em> keywords
-as explained below.</p>
-<p>If the <em>invoke</em> keyword is used, no other keywords can be used, and a
+command.
+</P>
+<HR>
+
+<P>The <I>func</I> setting specifies the name of the Python function.  The
+code for the function is defined using the <I>file</I> or <I>here</I> keywords
+as explained below.
+</P>
+<P>If the <I>invoke</I> keyword is used, no other keywords can be used, and a
 previous python command must have defined the Python function
 referenced by this command.  This invokes the Python function with the
 previously defined arguments and return value processed as explained
 below.  You can invoke the function as many times as you wish in your
-input script.</p>
-<p>The <em>input</em> keyword defines how many arguments <em>N</em> the Python function
-expects.  If it takes no arguments, then the <em>input</em> keyword should
+input script.
+</P>
+<P>The <I>input</I> keyword defines how many arguments <I>N</I> the Python function
+expects.  If it takes no arguments, then the <I>input</I> keyword should
 not be used.  Each argument can be specified directly as a value,
 e.g. 6 or 3.14159 or abc (a string of characters).  The type of each
-argument is specified by the <em>format</em> keyword as explained below, so
+argument is specified by the <I>format</I> keyword as explained below, so
 that Python will know how to interpret the value.  If the word SELF is
 used for an argument it has a special meaning.  A pointer is passed to
 the Python function which it converts into a reference to LAMMPS
@@ -249,235 +132,254 @@ itself.  This enables the function to call back to LAMMPS through its
 library interface as explained below.  This allows the Python function
 to query or set values internal to LAMMPS which can affect the
 subsequent execution of the input script.  A LAMMPS variable can also
-be used as an argument, specified as v_name, where &#8220;name&#8221; is the name
+be used as an argument, specified as v_name, where "name" is the name
 of the variable.  Any style of LAMMPS variable can be used, as defined
-by the <a class="reference internal" href="variable.html"><em>variable</em></a> command.  Each time the Python
+by the <A HREF = "variable.html">variable</A> command.  Each time the Python
 function is invoked, the LAMMPS variable is evaluated and its value is
-passed to the Python function.</p>
-<p>The <em>return</em> keyword is only needed if the Python function returns a
-value.  The specified <em>varReturn</em> must be of the form v_name, where
-&#8220;name&#8221; is the name of a python-style LAMMPS variable, defined by the
-<a class="reference internal" href="variable.html"><em>variable</em></a> command.  The Python function can return a
-numeric or string value, as specified by the <em>format</em> keyword.</p>
-<p>As explained on the <a class="reference internal" href="variable.html"><em>variable</em></a> doc page, the definition
+passed to the Python function.
+</P>
+<P>The <I>return</I> keyword is only needed if the Python function returns a
+value.  The specified <I>varReturn</I> must be of the form v_name, where
+"name" is the name of a python-style LAMMPS variable, defined by the
+<A HREF = "variable.html">variable</A> command.  The Python function can return a
+numeric or string value, as specified by the <I>format</I> keyword.
+</P>
+<P>As explained on the <A HREF = "variable.html">variable</A> doc page, the definition
 of a python-style variable associates a Python function name with the
-variable.  This must match the <em>func</em> setting for this command.  For
-exampe these two commands would be self-consistent:</p>
-<div class="highlight-python"><div class="highlight"><pre>variable foo python myMultiply
-python myMultiply return v_foo format f file funcs.py
-</pre></div>
-</div>
-<p>The two commands can appear in either order in the input script so
+variable.  This must match the <I>func</I> setting for this command.  For
+exampe these two commands would be self-consistent:
+</P>
+<PRE>variable foo python myMultiply
+python myMultiply return v_foo format f file funcs.py 
+</PRE>
+<P>The two commands can appear in either order in the input script so
 long as both are specified before the Python function is invoked for
-the first time.</p>
-<p>The <em>format</em> keyword must be used if the <em>input</em> or <em>return</em> keyword
-is used.  It defines an <em>fstring</em> with M characters, where M = sum of
+the first time.
+</P>
+<P>The <I>format</I> keyword must be used if the <I>input</I> or <I>return</I> keyword
+is used.  It defines an <I>fstring</I> with M characters, where M = sum of
 number of inputs and outputs.  The order of characters corresponds to
 the N inputs, followed by the return value (if it exists).  Each
-character must be one of the following: &#8220;i&#8221; for integer, &#8220;f&#8221; for
-floating point, &#8220;s&#8221; for string, or &#8220;p&#8221; for SELF.  Each character
+character must be one of the following: "i" for integer, "f" for
+floating point, "s" for string, or "p" for SELF.  Each character
 defines the type of the corresponding input or output value of the
 Python function and affects the type conversion that is performed
 internally as data is passed back and forth between LAMMPS and Python.
-Note that it is permissible to use a <a class="reference internal" href="variable.html"><em>python-style variable</em></a> in a LAMMPS command that allows for an
+Note that it is permissible to use a <A HREF = "variable.html">python-style
+variable</A> in a LAMMPS command that allows for an
 equal-style variable as an argument, but only if the output of the
-Python function is flagged as a numeric value (&#8220;i&#8221; or &#8220;f&#8221;) via the
-<em>format</em> keyword.</p>
-<p>Either the <em>file</em>, <em>here</em>, or <em>exists</em> keyword must be used, but only
+Python function is flagged as a numeric value ("i" or "f") via the
+<I>format</I> keyword.
+</P>
+<P>Either the <I>file</I>, <I>here</I>, or <I>exists</I> keyword must be used, but only
 one of them.  These keywords specify what Python code to load into the
-Python interpreter.  The <em>file</em> keyword gives the name of a file,
-which should end with a &#8221;.py&#8221; suffix, which contains Python code.  The
-code will be immediately loaded into and run in the &#8220;main&#8221; module of
+Python interpreter.  The <I>file</I> keyword gives the name of a file,
+which should end with a ".py" suffix, which contains Python code.  The
+code will be immediately loaded into and run in the "main" module of
 the Python interpreter.  Note that Python code which contains a
-function definition does not &#8220;execute&#8221; the function when it is run; it
-simply defines the function so that it can be invoked later.</p>
-<p>The <em>here</em> keyword does the same thing, except that the Python code
-follows as a single argument to the <em>here</em> keyword.  This can be done
+function definition does not "execute" the function when it is run; it
+simply defines the function so that it can be invoked later.
+</P>
+<P>The <I>here</I> keyword does the same thing, except that the Python code
+follows as a single argument to the <I>here</I> keyword.  This can be done
 using triple quotes as delimiters, as in the examples above.  This
 allows Python code to be listed verbatim in your input script, with
 proper indentation, blank lines, and comments, as desired.  See
-<a class="reference internal" href="Section_commands.html#cmd-2"><span>Section 3.2</span></a>, for an explanation of how
-triple quotes can be used as part of input script syntax.</p>
-<p>The <em>exists</em> keyword takes no argument.  It means that Python code
-containing the required Python function defined by the <em>func</em> setting,
-is assumed to have been previously loaded by another python command.</p>
-<p>Note that the Python code that is loaded and run must contain a
-function with the specified <em>func</em> name.  To operate properly when
-later invoked, the the function code must match the <em>input</em> and
-<em>return</em> and <em>format</em> keywords specified by the python command.
-Otherwise Python will generate an error.</p>
-<hr class="docutils" />
-<p>This section describes how Python code can be written to work with
-LAMMPS.</p>
-<p>Whether you load Python code from a file or directly from your input
-script, via the <em>file</em> and <em>here</em> keywords, the code can be identical.
+<A HREF = "Section_commands.html#cmd_2">Section 3.2</A>, for an explanation of how
+triple quotes can be used as part of input script syntax.
+</P>
+<P>The <I>exists</I> keyword takes no argument.  It means that Python code
+containing the required Python function defined by the <I>func</I> setting,
+is assumed to have been previously loaded by another python command.
+</P>
+<P>Note that the Python code that is loaded and run must contain a
+function with the specified <I>func</I> name.  To operate properly when
+later invoked, the the function code must match the <I>input</I> and
+<I>return</I> and <I>format</I> keywords specified by the python command.
+Otherwise Python will generate an error.
+</P>
+<HR>
+
+<P>This section describes how Python code can be written to work with
+LAMMPS.
+</P>
+<P>Whether you load Python code from a file or directly from your input
+script, via the <I>file</I> and <I>here</I> keywords, the code can be identical.
 It must be indented properly as Python requires.  It can contain
 comments or blank lines.  If the code is in your input script, it
 cannot however contain triple-quoted Python strings, since that will
 conflict with the triple-quote parsing that the LAMMPS input script
-performs.</p>
-<p>All the Python code you specify via one or more python commands is
-loaded into the Python &#8220;main&#8221; module, i.e. __main__.  The code can
+performs.
+</P>
+<P>All the Python code you specify via one or more python commands is
+loaded into the Python "main" module, i.e. __main__.  The code can
 define global variables or statements that are outside of function
 definitions.  It can contain multiple functions, only one of which
-matches the <em>func</em> setting in the python command.  This means you can
-use the <em>file</em> keyword once to load several functions, and the
-<em>exists</em> keyword thereafter in subsequent python commands to access
-the other functions previously loaded.</p>
-<p>A Python function you define (or more generally, the code you load)
+matches the <I>func</I> setting in the python command.  This means you can
+use the <I>file</I> keyword once to load several functions, and the
+<I>exists</I> keyword thereafter in subsequent python commands to access
+the other functions previously loaded.
+</P>
+<P>A Python function you define (or more generally, the code you load)
 can import other Python modules or classes, it can make calls to other
 system functions or functions you define, and it can access or modify
-global variables (in the &#8220;main&#8221; module) which will persist between
+global variables (in the "main" module) which will persist between
 successive function calls.  The latter can be useful, for example, to
 prevent a function from being invoke multiple times per timestep by
 different commands in a LAMMPS input script that access the returned
 python-style variable associated with the function.  For example,
 consider this function loaded with two global variables defined
-outside the function:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">nsteplast</span> <span class="o">=</span> <span class="o">-</span><span class="mi">1</span>
-<span class="n">nvaluelast</span> <span class="o">=</span> <span class="mi">0</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre><span class="k">def</span> <span class="nf">expensive</span><span class="p">(</span><span class="n">nstep</span><span class="p">):</span>
-  <span class="k">global</span> <span class="n">nsteplast</span><span class="p">,</span><span class="n">nvaluelast</span>
-  <span class="k">if</span> <span class="n">nstep</span> <span class="o">==</span> <span class="n">nsteplast</span><span class="p">:</span> <span class="k">return</span> <span class="n">nvaluelast</span>
-  <span class="n">nsteplast</span> <span class="o">=</span> <span class="n">nstep</span>
-  <span class="c"># perform complicated calculation</span>
-  <span class="n">nvalue</span> <span class="o">=</span> <span class="o">...</span>
-  <span class="n">nvaluelast</span> <span class="o">=</span> <span class="n">nvalue</span>
-  <span class="k">return</span> <span class="n">nvalue</span>
-</pre></div>
-</div>
-<p>Nsteplast stores the previous timestep the function was invoked
+outside the function:
+</P>
+<PRE>nsteplast = -1
+nvaluelast = 0 
+</PRE>
+<PRE>def expensive(nstep):
+  global nsteplast,nvaluelast
+  if nstep == nsteplast: return nvaluelast
+  nsteplast = nstep  
+  # perform complicated calculation
+  nvalue = ...
+  nvaluelast = nvalue
+  return nvalue 
+</PRE>
+<P>Nsteplast stores the previous timestep the function was invoked
 (passed as an argument to the function).  Nvaluelast stores the return
 value computed on the last function invocation.  If the function is
 invoked again on the same timestep, the previous value is simply
-returned, without re-computing it.  The &#8220;global&#8221; statement inside the
-Python function allows it to overwrite the global variables.</p>
-<p>Note that if you load Python code multiple times (via multiple python
+returned, without re-computing it.  The "global" statement inside the
+Python function allows it to overwrite the global variables.
+</P>
+<P>Note that if you load Python code multiple times (via multiple python
 commands), you can overwrite previously loaded variables and functions
 if you are not careful.  E.g. if the code above were loaded twice, the
 global variables would be re-initialized, which might not be what you
 want.  Likewise, if a function with the same name exists in two chunks
 of Python code you load, the function loaded second will override the
-function loaded first.</p>
-<p>It&#8217;s important to realize that if you are running LAMMPS in parallel,
+function loaded first.
+</P>
+<P>It's important to realize that if you are running LAMMPS in parallel,
 each MPI task will load the Python interpreter and execute a local
 copy of the Python function(s) you define.  There is no connection
-between the Python interpreters running on different processors.
-This implies three important things.</p>
-<p>First, if you put a print statement in your Python function, you will
+between the Python interpreters running on different processors.  
+This implies three important things.
+</P>
+<P>First, if you put a print statement in your Python function, you will
 see P copies of the output, when running on P processors.  If the
 prints occur at (nearly) the same time, the P copies of the output may
 be mixed together.  Welcome to the world of parallel programming and
-debugging.</p>
-<p>Second, if your Python code loads modules that are not pre-loaded by
+debugging.
+</P>
+<P>Second, if your Python code loads modules that are not pre-loaded by
 the Python library, then it will load the module from disk.  This may
 be a bottleneck if 1000s of processors try to load a module at the
 same time.  On some large supercomputers, loading of modules from disk
 by Python may be disabled.  In this case you would need to pre-build a
 Python library that has the required modules pre-loaded and link
-LAMMPS with that library.</p>
-<p>Third, if your Python code calls back to LAMMPS (discussed in the
+LAMMPS with that library.
+</P>
+<P>Third, if your Python code calls back to LAMMPS (discussed in the
 next section) and causes LAMMPS to perform an MPI operation requires
 global communication (e.g. via MPI_Allreduce), such as computing the
 global temperature of the system, then you must insure all your Python
 functions (running independently on different processors) call back to
-LAMMPS.  Otherwise the code may hang.</p>
-<hr class="docutils" />
-<p>Your Python function can &#8220;call back&#8221; to LAMMPS through its
+LAMMPS.  Otherwise the code may hang.
+</P>
+<HR>
+
+<P>Your Python function can "call back" to LAMMPS through its
 library interface, if you use the SELF input to pass Python
 a pointer to LAMMPS.  The mechanism for doing this in your
-Python function is as follows:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="k">def</span> <span class="nf">foo</span><span class="p">(</span><span class="n">lmpptr</span><span class="p">,</span><span class="o">...</span><span class="p">):</span>
-  <span class="kn">from</span> <span class="nn">lammps</span> <span class="kn">import</span> <span class="n">lammps</span>
-  <span class="n">lmp</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">(</span><span class="n">ptr</span><span class="o">=</span><span class="n">lmpptr</span><span class="p">)</span>
-  <span class="n">lmp</span><span class="o">.</span><span class="n">command</span><span class="p">(</span><span class="s">&#39;print &quot;Hello from inside Python&quot;&#39;</span><span class="p">)</span>
-  <span class="o">...</span>
-</pre></div>
-</div>
-<p>The function definition must include a variable (lmpptr in this case)
+Python function is as follows:
+</P>
+<PRE>def foo(lmpptr,...):
+  from lammps import lammps
+  lmp = lammps(ptr=lmpptr)
+  lmp.command('print "Hello from inside Python"')
+  ... 
+</PRE>
+<P>The function definition must include a variable (lmpptr in this case)
 which corresponds to SELF in the python command.  The first line of
 the function imports the Python module lammps.py in the python dir of
-the distribution.  The second line creates a Python object &#8220;lmp&#8221; which
+the distribution.  The second line creates a Python object "lmp" which
 wraps the instance of LAMMPS that called the function.  The
-&#8220;ptr=lmpptr&#8221; argument is what makes that happen.  The thrid line
+"ptr=lmpptr" argument is what makes that happen.  The thrid line
 invokes the command() function in the LAMMPS library interface.  It
 takes a single string argument which is a LAMMPS input script command
 for LAMMPS to execute, the same as if it appeared in your input
-script.  In this case, LAMMPS should output</p>
-<div class="highlight-python"><div class="highlight"><pre>Hello from inside Python
-</pre></div>
-</div>
-<p>to the screen and log file.  Note that since the LAMMPS print command
+script.  In this case, LAMMPS should output
+</P>
+<PRE>Hello from inside Python 
+</PRE>
+<P>to the screen and log file.  Note that since the LAMMPS print command
 itself takes a string in quotes as its argument, the Python string
-must be delimited with a different style of quotes.</p>
-<p><a class="reference internal" href="Section_python.html#py-7"><span>Section 11.7</span></a> describes the syntax for how
+must be delimited with a different style of quotes.
+</P>
+<P><A HREF = "Section_python.html#py_7">Section 11.7</A> describes the syntax for how
 Python wraps the various functions included in the LAMMPS library
-interface.</p>
-<p>A more interesting example is in the examples/python/in.python script
-which loads and runs the following function from examples/python/funcs.py:</p>
-<div class="highlight-python"><div class="highlight"><pre>def loop(N,cut0,thresh,lmpptr):
-  print &quot;LOOP ARGS&quot;,N,cut0,thresh,lmpptr
+interface.
+</P>
+<P>A more interesting example is in the examples/python/in.python script
+which loads and runs the following function from examples/python/funcs.py:
+</P>
+<PRE>def loop(N,cut0,thresh,lmpptr):
+  print "LOOP ARGS",N,cut0,thresh,lmpptr
   from lammps import lammps
   lmp = lammps(ptr=lmpptr)
-  natoms = lmp.get_natoms()
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre><span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="n">N</span><span class="p">):</span>
-    <span class="n">cut</span> <span class="o">=</span> <span class="n">cut0</span> <span class="o">+</span> <span class="n">i</span><span class="o">*</span><span class="mf">0.1</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>lmp.set_variable(&quot;cut&quot;,cut)                 # set a variable in LAMMPS
-    lmp.command(&quot;pair_style lj/cut $*cut*&quot;)     # LAMMPS command
-    #lmp.command(&quot;pair_style lj/cut %d&quot; % cut)  # LAMMPS command option
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>lmp.command(&quot;pair_coeff * * 1.0 1.0&quot;)       # ditto
-    lmp.command(&quot;run 10&quot;)                       # ditto
-    pe = lmp.extract_compute(&quot;thermo_pe&quot;,0,0)   # extract total PE from LAMMPS
-    print &quot;PE&quot;,pe/natoms,thresh
-    if pe/natoms &lt; thresh: return
-</pre></div>
-</div>
-<p>with these input script commands:</p>
-<div class="highlight-python"><div class="highlight"><pre>python          loop input 4 10 1.0 -4.0 SELF format iffp file funcs.py
-python          loop invoke
-</pre></div>
-</div>
-<p>This has the effect of looping over a series of 10 short runs (10
+  natoms = lmp.get_natoms() 
+</PRE>
+<PRE>  for i in range(N):
+    cut = cut0 + i*0.1 
+</PRE>
+<PRE>    lmp.set_variable("cut",cut)                 # set a variable in LAMMPS
+    lmp.command("pair_style lj/cut $<I>cut</I>")     # LAMMPS command
+    #lmp.command("pair_style lj/cut %d" % cut)  # LAMMPS command option 
+</PRE>
+<PRE>    lmp.command("pair_coeff * * 1.0 1.0")       # ditto
+    lmp.command("run 10")                       # ditto
+    pe = lmp.extract_compute("thermo_pe",0,0)   # extract total PE from LAMMPS
+    print "PE",pe/natoms,thresh
+    if pe/natoms < thresh: return 
+</PRE>
+<P>with these input script commands:
+</P>
+<PRE>python          loop input 4 10 1.0 -4.0 SELF format iffp file funcs.py
+python          loop invoke 
+</PRE>
+<P>This has the effect of looping over a series of 10 short runs (10
 timesteps each) where the pair style cutoff is increased from a value
 of 1.0 in distance units, in increments of 0.1.  The looping stops
 when the per-atom potential energy falls below a threshhold of -4.0 in
 energy units.  More generally, Python can be used to implement a loop
 with complex logic, much more so than can be created using the LAMMPS
-<a class="reference internal" href="jump.html"><em>jump</em></a> and <a class="reference internal" href="if.html"><em>if</em></a> commands.</p>
-<p>Several LAMMPS library functions are called from the loop function.
+<A HREF = "jump.html">jump</A> and <A HREF = "if.html">if</A> commands.
+</P>
+<P>Several LAMMPS library functions are called from the loop function.
 Get_natoms() returns the number of atoms in the simulation, so that it
 can be used to normalize the potential energy that is returned by
-extract_compute() for the &#8220;thermo_pe&#8221; compute that is defined by
+extract_compute() for the "thermo_pe" compute that is defined by
 default for LAMMPS thermodynamic output.  Set_variable() sets the
 value of a string variable defined in LAMMPS.  This library function
 is a useful way for a Python function to return multiple values to
 LAMMPS, more than the single value that can be passed back via a
-return statement.  This cutoff value in the &#8220;cut&#8221; variable is then
+return statement.  This cutoff value in the "cut" variable is then
 substituted (by LAMMPS) in the pair_style command that is executed
-next.  Alternatively, the &#8220;LAMMPS command option&#8221; line could be used
+next.  Alternatively, the "LAMMPS command option" line could be used
 in place of the 2 preceeding lines, to have Python insert the value
-into the LAMMPS command string.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">When using the callback mechanism just described,
+into the LAMMPS command string.
+</P>
+<P>IMPORTANT NOTE: When using the callback mechanism just described,
 recognize that there are some operations you should not attempt
 because LAMMPS cannot execute them correctly.  If the Python function
 is invoked between runs in the LAMMPS input script, then it should be
 OK to invoke any LAMMPS input script command via the library interface
 command() or file() functions, so long as the command would work if it
-were executed in the LAMMPS input script directly at the same point.</p>
-</div>
-<p>However, a Python function can also be invoked during a run, whenever
+were executed in the LAMMPS input script directly at the same point.
+</P>
+<P>However, a Python function can also be invoked during a run, whenever
 an associated LAMMPS variable it is assigned to is evaluted.  If the
-variable is an input argument to another LAMMPS command (e.g. <a class="reference internal" href="fix_setforce.html"><em>fix setforce</em></a>), then the Python function will be invoked
+variable is an input argument to another LAMMPS command (e.g. <A HREF = "fix_setforce.html">fix
+setforce</A>), then the Python function will be invoked
 inside the class for that command, in one of its methods that is
 invoked in the middle of a timestep.  You cannot execute arbitrary
 input script commands from the Python function (again, via the
@@ -485,9 +387,11 @@ command() or file() functions) at that point in the run and expect it
 to work.  Other library functions such as those that invoke computes
 or other variables may have hidden side effects as well.  In these
 cases, LAMMPS has no simple way to check that something illogical is
-being attempted.</p>
-<hr class="docutils" />
-<p>If you run Python code directly on your workstation, either
+being attempted.
+</P>
+<HR>
+
+<P>If you run Python code directly on your workstation, either
 interactively or by using Python to launch a Python script stored in a
 file, and your code has an error, you will typically see informative
 error messages.  That is not the case when you run Python code from
@@ -497,144 +401,90 @@ where in the Python code the problem occurred.  For example, if the
 Python code cannot be loaded and run because it has syntax or other
 logic errors, you may get an error from Python pointing to the
 offending line, or you may get one of these generic errors from
-LAMMPS:</p>
-<div class="highlight-python"><div class="highlight"><pre>Could not process Python file
-Could not process Python string
-</pre></div>
-</div>
-<p>When the Python function is invoked, if it does not return properly,
-you will typically get this generic error from LAMMPS:</p>
-<div class="highlight-python"><div class="highlight"><pre>Python function evaluation failed
-</pre></div>
-</div>
-<p>Here are three suggestions for debugging your Python code while
-running it under LAMMPS.</p>
-<p>First, don&#8217;t run it under LAMMPS, at least to start with!  Debug it
+LAMMPS:
+</P>
+<PRE>Could not process Python file
+Could not process Python string 
+</PRE>
+<P>When the Python function is invoked, if it does not return properly,
+you will typically get this generic error from LAMMPS:
+</P>
+<PRE>Python function evaluation failed 
+</PRE>
+<P>Here are three suggestions for debugging your Python code while
+running it under LAMMPS.
+</P>
+<P>First, don't run it under LAMMPS, at least to start with!  Debug it
 using plain Python.  Load and invoke your function, pass it arguments,
-check return values, etc.</p>
-<p>Second, add Python print statements to the function to check how far
+check return values, etc.
+</P>
+<P>Second, add Python print statements to the function to check how far
 it gets and intermediate values it calculates.  See the discussion
-above about printing from Python when running in parallel.</p>
-<p>Third, use Python exception handling.  For example, say this statement
+above about printing from Python when running in parallel.
+</P>
+<P>Third, use Python exception handling.  For example, say this statement
 in your Python function is failing, because you have not initialized the
-variable foo:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">foo</span> <span class="o">+=</span> <span class="mi">1</span>
-</pre></div>
-</div>
-<p>If you put one (or more) statements inside a &#8220;try&#8221; statement,
-like this:</p>
-<div class="highlight-python"><div class="highlight"><pre>import exceptions
-print &quot;Inside simple function&quot;
+variable foo:
+</P>
+<PRE>foo += 1 
+</PRE>
+<P>If you put one (or more) statements inside a "try" statement,
+like this:
+</P>
+<PRE>import exceptions
+print "Inside simple function"
 try:
   foo += 1      # one or more statements here
 except Exception, e:
-  print &quot;FOO error:&quot;,e
-</pre></div>
-</div>
-<p>then you will get this message printed to the screen:</p>
-<div class="highlight-python"><div class="highlight"><pre>FOO error: local variable &#39;foo&#39; referenced before assignment
-</pre></div>
-</div>
-<p>If there is no error in the try statements, then nothing is printed.
+  print "FOO error:",e 
+</PRE>
+<P>then you will get this message printed to the screen:
+</P>
+<PRE>FOO error: local variable 'foo' referenced before assignment 
+</PRE>
+<P>If there is no error in the try statements, then nothing is printed.
 Either way the function continues on (unless you put a return or
-sys.exit() in the except clause).</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command is part of the PYTHON package.  It is only enabled if
-LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-<p>Building LAMMPS with the PYTHON package will link LAMMPS with the
+sys.exit() in the except clause).
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>This command is part of the PYTHON package.  It is only enabled if
+LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
+LAMMPS</A> section for more info.
+</P>
+<P>Building LAMMPS with the PYTHON package will link LAMMPS with the
 Python library on your system.  Settings to enable this are in the
 lib/python/Makefile.lammps file.  See the lib/python/README file for
-information on those settings.</p>
-<p>If you use Python code which calls back to LAMMPS, via the SELF input
+information on those settings.
+</P>
+<P>If you use Python code which calls back to LAMMPS, via the SELF input
 argument explained above, there is an extra step required when
 building LAMMPS.  LAMMPS must also be built as a shared library and
 your Python function must be able to to load the Python module in
 python/lammps.py that wraps the LAMMPS library interface.  These are
 the same steps required to use Python by itself to wrap LAMMPS.
-Details on these steps are explained in <code class="xref doc docutils literal"><span class="pre">Section</span> <span class="pre">python</span></code>.  Note that it is important that the
+Details on these steps are explained in <A HREF = "Section.python.html">Section
+python</A>.  Note that it is important that the
 stand-alone LAMMPS executable and the LAMMPS shared library be
 consistent (built from the same source code files) in order for this
 to work.  If the two have been built at different times using
-different source files, problems may occur.</p>
-<p>As described above, you can use the python command to invoke a Python
+different source files, problems may occur.
+</P>
+<P>As described above, you can use the python command to invoke a Python
 function which calls back to LAMMPS through its Python-wrapped library
 interface.  However you cannot do the opposite.  I.e. you cannot call
-LAMMPS from Python and invoke the python command to &#8220;callback&#8221; to
+LAMMPS from Python and invoke the python command to "callback" to
 Python and execute a Python function.  LAMMPS will generate an error
 if you try to do that.  Note that we think there actually should be a
-way to do that, but haven&#8217;t yet been able to figure out how to do it
-successfully.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="shell.html"><em>shell</em></a>, <a class="reference internal" href="variable.html"><em>variable</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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\ No newline at end of file
+way to do that, but haven't yet been able to figure out how to do it
+successfully.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "shell.html">shell</A>, <A HREF = "variable.html">variable</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/quit.html b/doc/quit.html
index aac27d0e64..38aadaed60 100644
--- a/doc/quit.html
+++ b/doc/quit.html
@@ -1,225 +1,42 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-            <a href="Section_commands.html#comm">Commands</a>
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-          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
-           <div itemprop="articleBody">
-            
-  <div class="section" id="quit-command">
-<span id="index-0"></span><h1>quit command<a class="headerlink" href="#quit-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">quit</span>
-</pre></div>
-</div>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>quit
-if &quot;$n &gt; 10000&quot; then quit
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command causes LAMMPS to exit, after shutting down all
-output cleanly.</p>
-<p>It can be used as a debug statement in an input script, to terminate
-the script at some intermediate point.</p>
-<p>It can also be used as an invoked command inside the
-&#8220;then&#8221; or &#8220;else&#8221; portion of an <a class="reference internal" href="if.html"><em>if</em></a> command.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="if.html"><em>if</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
 
 
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+<HR>
 
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\ No newline at end of file
+<H3>quit command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>quit 
+</PRE>
+<P><B>Examples:</B>
+</P>
+<PRE>quit
+if "$n > 10000" then quit 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This command causes LAMMPS to exit, after shutting down all
+output cleanly.
+</P>
+<P>It can be used as a debug statement in an input script, to terminate
+the script at some intermediate point.
+</P>
+<P>It can also be used as an invoked command inside the
+"then" or "else" portion of an <A HREF = "if.html">if</A> command.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "if.html">if</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/read_data.html b/doc/read_data.html
index 42e8f24302..cf535e3665 100644
--- a/doc/read_data.html
+++ b/doc/read_data.html
@@ -1,219 +1,110 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-              <ul>
-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-      <li class="wy-breadcrumbs-aside">
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-            <a href="Section_commands.html#comm">Commands</a>
-        
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="read-data-command">
-<span id="index-0"></span><h1>read_data command<a class="headerlink" href="#read-data-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>read_data file keyword args ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>file = name of data file to read in</li>
-<li>zero or more keyword/arg pairs may be appended</li>
-<li>keyword = <em>add</em> or <em>offset</em> or <em>shift</em> or <em>extra/atom/types</em> or <em>extra/bond/types</em> or <em>extra/angle/types</em> or <em>extra/dihedral/types</em> or <em>extra/improper/types</em> or <em>group</em> or <em>fix</em></li>
-</ul>
-<pre class="literal-block">
-<em>add</em> arg = <em>append</em> or <em>Nstart</em> or <em>merge</em>
+
+
+<HR>
+
+<H3>read_data command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>read_data file keyword args ... 
+</PRE>
+<UL><LI>file = name of data file to read in 
+
+<LI>zero or more keyword/arg pairs may be appended 
+
+<LI>keyword = <I>add</I> or <I>offset</I> or <I>shift</I> or <I>extra/atom/types</I> or <I>extra/bond/types</I> or <I>extra/angle/types</I> or <I>extra/dihedral/types</I> or <I>extra/improper/types</I> or <I>group</I> or <I>fix</I> 
+
+<PRE>  <I>add</I> arg = <I>append</I> or <I>Nstart</I> or <I>merge</I>
     append = add new atoms with IDs appended to current IDs
     Nstart = add new atoms with IDs starting with Nstart
     merge = add new atoms with their IDs unchanged
-  <em>offset</em> args = toff boff aoff doff ioff
+  <I>offset</I> args = toff boff aoff doff ioff
     toff = offset to add to atom types
     boff = offset to add to bond types
     aoff = offset to add to angle types
     doff = offset to add to dihedral types
     ioff = offset to add to improper types
-  <em>shift</em> args = Sx Sy Sz
+  <I>shift</I> args = Sx Sy Sz
     Sx,Sy,Sz = distance to shift atoms when adding to system (distance units)
-  <em>extra/atom/types</em> arg = # of extra atom types
-  <em>extra/bond/types</em> arg = # of extra bond types
-  <em>extra/angle/types</em> arg = # of extra angle types
-  <em>extra/dihedral/types</em> arg = # of extra dihedral types
-  <em>extra/improper/types</em> arg = # of extra improper types
-  <em>group</em> args = groupID
+  <I>extra/atom/types</I> arg = # of extra atom types
+  <I>extra/bond/types</I> arg = # of extra bond types
+  <I>extra/angle/types</I> arg = # of extra angle types
+  <I>extra/dihedral/types</I> arg = # of extra dihedral types
+  <I>extra/improper/types</I> arg = # of extra improper types
+  <I>group</I> args = groupID
     groupID = add atoms in data file to this group
-  <em>fix</em> args = fix-ID header-string section-string
+  <I>fix</I> args = fix-ID header-string section-string
     fix-ID = ID of fix to process header lines and sections of data file
     header-string = header lines containing this string will be passed to fix
-    section-string = section names with this string will be passed to fix
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>read_data data.lj
+    section-string = section names with this string will be passed to fix 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>read_data data.lj
 read_data ../run7/data.polymer.gz
-read_data data.protein fix mycmap crossterm CMAP
+read_data data.protein fix mycmap crossterm CMAP 
 read_data data.water add append offset 3 1 1 1 1 shift 0.0 0.0 50.0
-read_data data.water add merge 1 group solvent
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Read in a data file containing information LAMMPS needs to run a
+read_data data.water add merge 1 group solvent 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Read in a data file containing information LAMMPS needs to run a
 simulation.  The file can be ASCII text or a gzipped text file
 (detected by a .gz suffix).  This is one of 3 ways to specify initial
-atom coordinates; see the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> and
-<a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> commands for alternative methods.
-Also see the explanation of the <a class="reference internal" href="Section_start.html#start-7"><span>-restart command-line switch</span></a> which can convert a restart file to
-a data file.</p>
-<p>This command can be used multiple times to add new atoms and their
-properties to an existing system by using the <em>add</em>, <em>offset</em>, and
-<em>shift</em> keywords.  See more details below, which includes the use case
-for the <em>extra</em> keywords.</p>
-<p>The <em>group</em> keyword adds all the atoms in the data file to the
+atom coordinates; see the <A HREF = "read_restart.html">read_restart</A> and
+<A HREF = "create_atoms.html">create_atoms</A> commands for alternative methods.
+Also see the explanation of the <A HREF = "Section_start.html#start_7">-restart command-line
+switch</A> which can convert a restart file to
+a data file.
+</P>
+<P>This command can be used multiple times to add new atoms and their
+properties to an existing system by using the <I>add</I>, <I>offset</I>, and
+<I>shift</I> keywords.  See more details below, which includes the use case
+for the <I>extra</I> keywords.
+</P>
+<P>The <I>group</I> keyword adds all the atoms in the data file to the
 specified group-ID.  The group will be created if it does not already
 exist.  This is useful if you are reading multiple data files and wish
 to put sets of atoms into different groups so they can be operated on
 later.  E.g. a group of added atoms can be moved to new positions via
-the <a class="reference internal" href="displace_atoms.html"><em>displace_atoms</em></a> command.  Note that atoms
-read from the data file are also always added to the &#8220;all&#8221; group.  The
-<a class="reference internal" href="group.html"><em>group</em></a> command discusses atom groups, as used in LAMMPS.</p>
-<p>The use of the <em>fix</em> keyword is discussed below.</p>
-<hr class="docutils" />
-<p><strong>Reading multiple data files</strong></p>
-<p>The read_data command can be used multiple times with the same or
+the <A HREF = "displace_atoms.html">displace_atoms</A> command.  Note that atoms
+read from the data file are also always added to the "all" group.  The
+<A HREF = "group.html">group</A> command discusses atom groups, as used in LAMMPS.
+</P>
+<P>The use of the <I>fix</I> keyword is discussed below.
+</P>
+<HR>
+
+<P><B>Reading multiple data files</B>
+</P>
+<P>The read_data command can be used multiple times with the same or
 different data files to build up a complex system from components
 contained in individual data files.  For example one data file could
 contain fluid in a confined domain; a second could contain wall atoms,
 and the second file could be read a third time to create a wall on the
 other side of the fluid.  The third set of atoms could be rotated to
-an opposing direction using the <a class="reference internal" href="displace_atoms.html"><em>displace_atoms</em></a>
-command, after the third read_data command is used.</p>
-<p>The <em>add</em>, <em>offset</em>, <em>shift</em>, <em>extra</em>, and <em>group</em> keywords are
-useful in this context.</p>
-<p>If a simulation box does not yet exist, the <em>add</em> keyword
+an opposing direction using the <A HREF = "displace_atoms.html">displace_atoms</A>
+command, after the third read_data command is used.
+</P>
+<P>The <I>add</I>, <I>offset</I>, <I>shift</I>, <I>extra</I>, and <I>group</I> keywords are
+useful in this context.
+</P>
+<P>If a simulation box does not yet exist, the <I>add</I> keyword
 cannot be used; the read_data command is being used for the first
 time.  If a simulation box does exist, due to using the
-<a class="reference internal" href="create_box.html"><em>create_box</em></a> command, or a previous read_data command,
-then the <em>add</em> keyword must be used.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The simulation box size (xlo to xhi, ylo to yhi, zlo
+<A HREF = "create_box.html">create_box</A> command, or a previous read_data command,
+then the <I>add</I> keyword must be used.
+</P>
+<P>IMPORTANT NOTE: The simulation box size (xlo to xhi, ylo to yhi, zlo
 to zhi) in the new data file will be merged with the existing
 simulation box to create a large enough box in each dimension to
 contain both the existing and new atoms.  Each box dimension never
@@ -222,27 +113,29 @@ grows. Care must be used if you are growing the existing simulation
 box in a periodic dimension.  If there are existing atoms with bonds
 that straddle that periodic boundary, then the atoms may become far
 apart if the box size grows.  This will separate the atoms in the
-bond, which can lead to &#8220;lost&#8221; bond atoms or bad dynamics.</p>
-</div>
-<p>The three choices for the <em>add</em> argument affect how the IDs of atoms
-in the data file are treated.  If <em>append</em> is specified, atoms in the
+bond, which can lead to "lost" bond atoms or bad dynamics.
+</P>
+<P>The three choices for the <I>add</I> argument affect how the IDs of atoms
+in the data file are treated.  If <I>append</I> is specified, atoms in the
 data file are added to the current system, with their atom IDs reset
 so that an atomID = M in the data file becomes atomID = N+M, where N
 is the largest atom ID in the current system.  This rule is applied to
 all occurrences of atom IDs in the data file, e.g. in the Velocity or
-Bonds section.  If <em>Nstart</em> is specified, then <em>Nstart</em> is a numeric
+Bonds section.  If <I>Nstart</I> is specified, then <I>Nstart</I> is a numeric
 value is given, e.g. 1000, so that an atomID = M in the data file
-becomes atomID = 1000+M.  If <em>merge</em> is specified, the data file atoms
+becomes atomID = 1000+M.  If <I>merge</I> is specified, the data file atoms
 are added to the current system without changing their IDs.  They are
 assumed to merge (without duplication) with the currently defined
 atoms.  It is up to you to insure there are no multiply defined atom
 IDs, as LAMMPS only performs an incomplete check that this is the case
-by insuring the resulting max atomID &gt;= the number of atoms.</p>
-<p>The <em>offset</em> and <em>shift</em> keywords can only be used if the <em>add</em>
-keyword is also specified.</p>
-<p>The <em>offset</em> keyword adds the specified offset values to the atom
+by insuring the resulting max atomID >= the number of atoms.
+</P>
+<P>The <I>offset</I> and <I>shift</I> keywords can only be used if the <I>add</I>
+keyword is also specified.
+</P>
+<P>The <I>offset</I> keyword adds the specified offset values to the atom
 types, bond types, angle types, dihedral types, and improper types as
-they are read from the data file.  E.g. if <em>toff</em> = 2, and the file
+they are read from the data file.  E.g. if <I>toff</I> = 2, and the file
 uses atom types 1,2,3, then the added atoms will have atom types
 3,4,5.  These offsets apply to all occurrences of types in the data
 file, e.g. for the Atoms or Masses or Pair Coeffs or Bond Coeffs
@@ -251,146 +144,161 @@ attributes from a data file in different simulations, where you want
 their types (atom, bond, angle, etc) to be different depending on what
 other types already exist.  All five offset values must be specified,
 but individual values will be ignored if the data file does not use
-that attribute (e.g. no bonds).</p>
-<p>The <em>shift</em> keyword can be used to specify an (Sx, Sy, Sz)
+that attribute (e.g. no bonds).
+</P>
+<P>The <I>shift</I> keyword can be used to specify an (Sx, Sy, Sz)
 displacement applied to the coordinates of each atom.  Sz must be 0.0
 for a 2d simulation.  This is a mechanism for adding structured
 collections of atoms at different locations within the simulation box,
 to build up a complex geometry.  It is up to you to insure atoms do
 not end up overlapping unphysically which would lead to bad dynamics.
-Note that the <a class="reference internal" href="displace_atoms.html"><em>displace_atoms</em></a> command can be used
+Note that the <A HREF = "displace_atoms.html">displace_atoms</A> command can be used
 to move a subset of atoms after they have been read from a data file.
-Likewise, the <a class="reference internal" href="delete_atoms.html"><em>delete_atoms</em></a> command can be used to
+Likewise, the <A HREF = "delete_atoms.html">delete_atoms</A> command can be used to
 remove overlapping atoms.  Note that the shift values (Sx, Sy, Sz) are
 also added to the simulation box information (xlo, xhi, ylo, yhi, zlo,
 zhi) in the data file to shift its boundaries.  E.g. xlo_new = xlo +
-Sx, xhi_new = xhi + Sx.</p>
-<p>The <em>extra</em> keywords can only be used the first time the read_data
+Sx, xhi_new = xhi + Sx.
+</P>
+<P>The <I>extra</I> keywords can only be used the first time the read_data
 command is used.  They are useful if you intend to add new atom, bond,
 angle, etc types later with additional read_data commands.  This is
 because the maximum number of allowed atom, bond, angle, etc types is
 set by LAMMPS when the system is first initialized.  If you do not use
-the <em>extra</em> keywords, then the number of these types will be limited
+the <I>extra</I> keywords, then the number of these types will be limited
 to what appears in the first data file you read.  For example, if the
 first data file is a solid substrate of Si, it will likely specify a
 single atom type.  If you read a second data file with a different
 material (water molecules) that sit on top of the substrate, you will
 want to use different atom types for those atoms.  You can only do
-this if you set the <em>extra/atom/types</em> keyword to a sufficiently large
+this if you set the <I>extra/atom/types</I> keyword to a sufficiently large
 value when reading the substrate data file.  Note that use of the
-<em>extra</em> keywords also allows each data file to contain sections like
+<I>extra</I> keywords also allows each data file to contain sections like
 Masses or Pair Coeffs or Bond Coeffs which are sized appropriately for
-the number of types in that data file.  If the <em>offset</em> keyword is
+the number of types in that data file.  If the <I>offset</I> keyword is
 used appropriately when each data file is read, the values in those
 sections will be stored correctly in the larger data structures
-allocated by the use of the <em>extra</em> keywords.  E.g. the substrate file
+allocated by the use of the <I>extra</I> keywords.  E.g. the substrate file
 can list mass and pair coefficients for type 1 silicon atoms.  The
 water file can list mass and pair coeffcients for type 1 and type 2
-hydrogen and oxygen atoms.  Use of the <em>extra</em> and <em>offset</em> keywords
+hydrogen and oxygen atoms.  Use of the <I>extra</I> and <I>offset</I> keywords
 will store those mass and pair coefficient values appropriately in
 data structures that allow for 3 atom types (Si, H, O).  Of course,
 you would still need to specify coefficients for H/Si and O/Si
 interactions in your input script to have a complete pairwise
-interaction model.</p>
-<p>An alternative to using the <em>extra</em> keywords with the read_data
-command, is to use the <a class="reference internal" href="create_box.html"><em>create_box</em></a> command to
+interaction model.
+</P>
+<P>An alternative to using the <I>extra</I> keywords with the read_data
+command, is to use the <A HREF = "create_box.html">create_box</A> command to
 initialize the simulation box and all the various type limits you need
-via its <em>extra</em> keywords.  Then use the read_data command one or more
+via its <I>extra</I> keywords.  Then use the read_data command one or more
 times to populate the system with atoms, bonds, angles, etc, using the
-<em>offset</em> keyword if desired to alter types used in the various data
-files you read.</p>
-<hr class="docutils" />
-<p><strong>Format of a data file</strong></p>
-<p>The structure of the data file is important, though many settings and
+<I>offset</I> keyword if desired to alter types used in the various data
+files you read.
+</P>
+<HR>
+
+<P><B>Format of a data file</B>
+</P>
+<P>The structure of the data file is important, though many settings and
 sections are optional or can come in any order.  See the examples
-directory for sample data files for different problems.</p>
-<p>A data file has a header and a body.  The header appears first.  The
+directory for sample data files for different problems.
+</P>
+<P>A data file has a header and a body.  The header appears first.  The
 first line of the header is always skipped; it typically contains a
 description of the file.  Then lines are read one at a time.  Lines
-can have a trailing comment starting with &#8216;#&#8217; that is ignored.  If the
+can have a trailing comment starting with '#' that is ignored.  If the
 line is blank (only whitespace after comment is deleted), it is
 skipped.  If the line contains a header keyword, the corresponding
-value(s) is read from the line.  If it doesn&#8217;t contain a header
-keyword, the line begins the body of the file.</p>
-<p>The body of the file contains zero or more sections.  The first line
+value(s) is read from the line.  If it doesn't contain a header
+keyword, the line begins the body of the file.
+</P>
+<P>The body of the file contains zero or more sections.  The first line
 of a section has only a keyword.  This line can have a trailing
-comment starting with &#8216;#&#8217; that is either ignored or can be used to
+comment starting with '#' that is either ignored or can be used to
 check for a style match, as described below.  The next line is
 skipped.  The remaining lines of the section contain values.  The
 number of lines depends on the section keyword as described below.
 Zero or more blank lines can be used between sections.  Sections can
-appear in any order, with a few exceptions as noted below.</p>
-<p>The keyword <em>fix</em> can be used one or more times.  Each usage specifies
+appear in any order, with a few exceptions as noted below.
+</P>
+<P>The keyword <I>fix</I> can be used one or more times.  Each usage specifies
 a fix that will be used to process a specific portion of the data
-file.  Any header line containing <em>header-string</em> and any section with
-a name containing <em>section-string</em> will be passed to the specified
-fix.  See the <a class="reference internal" href="fix_property_atom.html"><em>fix property/atom</em></a> command for
+file.  Any header line containing <I>header-string</I> and any section with
+a name containing <I>section-string</I> will be passed to the specified
+fix.  See the <A HREF = "fix_property_atom.html">fix property/atom</A> command for
 an example of a fix that operates in this manner.  The doc page for
 the fix defines the syntax of the header line(s) and section(s) that
-it reads from the data file.  Note that the <em>header-string</em> can be
+it reads from the data file.  Note that the <I>header-string</I> can be
 specified as NULL, in which case no header lines are passed to the
 fix.  This means that it can infer the length of its Section from
-standard header settings, such as the number of atoms.</p>
-<p>The formatting of individual lines in the data file (indentation,
+standard header settings, such as the number of atoms.
+</P>
+<P>The formatting of individual lines in the data file (indentation,
 spacing between words and numbers) is not important except that header
 and section keywords (e.g. atoms, xlo xhi, Masses, Bond Coeffs) must
-be capitalized as shown and can&#8217;t have extra white space between their
-words - e.g. two spaces or a tab between the 2 words in &#8220;xlo xhi&#8221; or
-the 2 words in &#8220;Bond Coeffs&#8221;, is not valid.</p>
-<hr class="docutils" />
-<p><strong>Format of the header of a data file</strong></p>
-<p>These are the recognized header keywords.  Header lines can come in
+be capitalized as shown and can't have extra white space between their
+words - e.g. two spaces or a tab between the 2 words in "xlo xhi" or
+the 2 words in "Bond Coeffs", is not valid.
+</P>
+<HR>
+
+<P><B>Format of the header of a data file</B>
+</P>
+<P>These are the recognized header keywords.  Header lines can come in
 any order.  The value(s) are read from the beginning of the line.
-Thus the keyword <em>atoms</em> should be in a line like &#8220;1000 atoms&#8221;; the
-keyword <em>ylo yhi</em> should be in a line like &#8220;-10.0 10.0 ylo yhi&#8221;; the
-keyword <em>xy xz yz</em> should be in a line like &#8220;0.0 5.0 6.0 xy xz yz&#8221;.
+Thus the keyword <I>atoms</I> should be in a line like "1000 atoms"; the
+keyword <I>ylo yhi</I> should be in a line like "-10.0 10.0 ylo yhi"; the
+keyword <I>xy xz yz</I> should be in a line like "0.0 5.0 6.0 xy xz yz".
 All these settings have a default value of 0, except the lo/hi box
 size defaults are -0.5 and 0.5.  A line need only appear if the value
-is different than the default.</p>
-<ul class="simple">
-<li><em>atoms</em> = # of atoms in system</li>
-<li><em>bonds</em> = # of bonds in system</li>
-<li><em>angles</em> = # of angles in system</li>
-<li><em>dihedrals</em> = # of dihedrals in system</li>
-<li><em>impropers</em> = # of impropers in system</li>
-<li><em>atom types</em> = # of atom types in system</li>
-<li><em>bond types</em> = # of bond types in system</li>
-<li><em>angle types</em> = # of angle types in system</li>
-<li><em>dihedral types</em> = # of dihedral types in system</li>
-<li><em>improper types</em> = # of improper types in system</li>
-<li><em>extra bond per atom</em> = leave space for this many new bonds per atom</li>
-<li><em>extra angle per atom</em> = leave space for this many new angles per atom</li>
-<li><em>extra dihedral per atom</em> = leave space for this many new dihedrals per atom</li>
-<li><em>extra improper per atom</em> = leave space for this many new impropers per atom</li>
-<li><em>extra special per atom</em> = leave space for this many new special bonds per atom</li>
-<li><em>ellipsoids</em> = # of ellipsoids in system</li>
-<li><em>lines</em> = # of line segments in system</li>
-<li><em>triangles</em> = # of triangles in system</li>
-<li><em>bodies</em> = # of bodies in system</li>
-<li><em>xlo xhi</em> = simulation box boundaries in x dimension</li>
-<li><em>ylo yhi</em> = simulation box boundaries in y dimension</li>
-<li><em>zlo zhi</em> = simulation box boundaries in z dimension</li>
-<li><em>xy xz yz</em> = simulation box tilt factors for triclinic system</li>
-</ul>
-<p>The initial simulation box size is determined by the lo/hi settings.
+is different than the default.
+</P>
+<UL><LI><I>atoms</I> = # of atoms in system
+<LI><I>bonds</I> = # of bonds in system
+<LI><I>angles</I> = # of angles in system
+<LI><I>dihedrals</I> = # of dihedrals in system
+<LI><I>impropers</I> = # of impropers in system
+<LI><I>atom types</I> = # of atom types in system
+<LI><I>bond types</I> = # of bond types in system
+<LI><I>angle types</I> = # of angle types in system
+<LI><I>dihedral types</I> = # of dihedral types in system
+<LI><I>improper types</I> = # of improper types in system
+<LI><I>extra bond per atom</I> = leave space for this many new bonds per atom
+<LI><I>extra angle per atom</I> = leave space for this many new angles per atom
+<LI><I>extra dihedral per atom</I> = leave space for this many new dihedrals per atom
+<LI><I>extra improper per atom</I> = leave space for this many new impropers per atom
+<LI><I>extra special per atom</I> = leave space for this many new special bonds per atom
+<LI><I>ellipsoids</I> = # of ellipsoids in system
+<LI><I>lines</I> = # of line segments in system
+<LI><I>triangles</I> = # of triangles in system
+<LI><I>bodies</I> = # of bodies in system
+<LI><I>xlo xhi</I> = simulation box boundaries in x dimension
+<LI><I>ylo yhi</I> = simulation box boundaries in y dimension
+<LI><I>zlo zhi</I> = simulation box boundaries in z dimension
+<LI><I>xy xz yz</I> = simulation box tilt factors for triclinic system 
+</UL>
+<P>The initial simulation box size is determined by the lo/hi settings.
 In any dimension, the system may be periodic or non-periodic; see the
-<a class="reference internal" href="boundary.html"><em>boundary</em></a> command.  When the simulation box is created
+<A HREF = "boundary.html">boundary</A> command.  When the simulation box is created
 it is also partitioned into a regular 3d grid of rectangular bricks,
 one per processor, based on the number of processors being used and
-the settings of the <a class="reference internal" href="processors.html"><em>processors</em></a> command.  The
-partitioning can later be changed by the <a class="reference internal" href="balance.html"><em>balance</em></a> or
-<a class="reference internal" href="fix_balance.html"><em>fix balance</em></a> commands.</p>
-<p>If the <em>xy xz yz</em> line does not appear, LAMMPS will set up an
+the settings of the <A HREF = "processors.html">processors</A> command.  The
+partitioning can later be changed by the <A HREF = "balance.html">balance</A> or
+<A HREF = "fix_balance.html">fix balance</A> commands.
+</P>
+<P>If the <I>xy xz yz</I> line does not appear, LAMMPS will set up an
 axis-aligned (orthogonal) simulation box.  If the line does appear,
 LAMMPS creates a non-orthogonal simulation domain shaped as a
 parallelepiped with triclinic symmetry.  The parallelepiped has its
-&#8220;origin&#8221; at (xlo,ylo,zlo) and is defined by 3 edge vectors starting
+"origin" at (xlo,ylo,zlo) and is defined by 3 edge vectors starting
 from the origin given by A = (xhi-xlo,0,0); B = (xy,yhi-ylo,0); C =
-(xz,yz,zhi-zlo).  <em>Xy,xz,yz</em> can be 0.0 or positive or negative values
-and are called &#8220;tilt factors&#8221; because they are the amount of
+(xz,yz,zhi-zlo).  <I>Xy,xz,yz</I> can be 0.0 or positive or negative values
+and are called "tilt factors" because they are the amount of
 displacement applied to faces of an originally orthogonal box to
-transform it into the parallelepiped.</p>
-<p>By default, the tilt factors (xy,xz,yz) can not skew the box more than
+transform it into the parallelepiped.
+</P>
+<P>By default, the tilt factors (xy,xz,yz) can not skew the box more than
 half the distance of the corresponding parallel box length.  For
 example, if xlo = 2 and xhi = 12, then the x box length is 10 and the
 xy tilt factor must be between -5 and 5.  Similarly, both xz and yz
@@ -398,342 +306,338 @@ must be between -(xhi-xlo)/2 and +(yhi-ylo)/2.  Note that this is not
 a limitation, since if the maximum tilt factor is 5 (as in this
 example), then configurations with tilt = ..., -15, -5, 5, 15, 25,
 ... are all geometrically equivalent.  If you wish to define a box
-with tilt factors that exceed these limits, you can use the <a class="reference internal" href="box.html"><em>box tilt</em></a> command, with a setting of <em>large</em>; a setting of
-<em>small</em> is the default.</p>
-<p>See <a class="reference internal" href="Section_howto.html#howto-12"><span>Section_howto 12</span></a> of the doc pages
+with tilt factors that exceed these limits, you can use the <A HREF = "box.html">box
+tilt</A> command, with a setting of <I>large</I>; a setting of
+<I>small</I> is the default.
+</P>
+<P>See <A HREF = "Section_howto.html#howto_12">Section_howto 12</A> of the doc pages
 for a geometric description of triclinic boxes, as defined by LAMMPS,
 and how to transform these parameters to and from other commonly used
-triclinic representations.</p>
-<p>When a triclinic system is used, the simulation domain should normally
+triclinic representations.
+</P>
+<P>When a triclinic system is used, the simulation domain should normally
 be periodic in the dimension that the tilt is applied to, which is
 given by the second dimension of the tilt factor (e.g. y for xy tilt).
 This is so that pairs of atoms interacting across that boundary will
 have one of them shifted by the tilt factor.  Periodicity is set by
-the <a class="reference internal" href="boundary.html"><em>boundary</em></a> command.  For example, if the xy tilt
+the <A HREF = "boundary.html">boundary</A> command.  For example, if the xy tilt
 factor is non-zero, then the y dimension should be periodic.
 Similarly, the z dimension should be periodic if xz or yz is non-zero.
 LAMMPS does not require this periodicity, but you may lose atoms if
-this is not the case.</p>
-<p>Also note that if your simulation will tilt the box, e.g. via the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> command, the simulation box must be setup to
+this is not the case.
+</P>
+<P>Also note that if your simulation will tilt the box, e.g. via the <A HREF = "fix_deform.html">fix
+deform</A> command, the simulation box must be setup to
 be triclinic, even if the tilt factors are initially 0.0.  You can
 also change an orthogonal box to a triclinic box or vice versa by
-using the <a class="reference internal" href="change_box.html"><em>change box</em></a> command with its <em>ortho</em> and
-<em>triclinic</em> options.</p>
-<p>For 2d simulations, the <em>zlo zhi</em> values should be set to bound the z
+using the <A HREF = "change_box.html">change box</A> command with its <I>ortho</I> and
+<I>triclinic</I> options.
+</P>
+<P>For 2d simulations, the <I>zlo zhi</I> values should be set to bound the z
 coords for atoms that appear in the file; the default of -0.5 0.5 is
 valid if all z coords are 0.0.  For 2d triclinic simulations, the xz
-and yz tilt factors must be 0.0.</p>
-<p>If the system is periodic (in a dimension), then atom coordinates can
+and yz tilt factors must be 0.0.
+</P>
+<P>If the system is periodic (in a dimension), then atom coordinates can
 be outside the bounds (in that dimension); they will be remapped (in a
-periodic sense) back inside the box.  Note that if the <em>add</em> option is
+periodic sense) back inside the box.  Note that if the <I>add</I> option is
 being used to add atoms to a simulation box that already exists, this
 periodic remapping will be performed using simulation box bounds that
 are the union of the existing box and the box boundaries in the new
-data file.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If the system is non-periodic (in a dimension), then
+data file.
+</P>
+<P>IMPORTANT NOTE: If the system is non-periodic (in a dimension), then
 all atoms in the data file must have coordinates (in that dimension)
-that are &#8220;greater than or equal to&#8221; the lo value and &#8220;less than or
-equal to&#8221; the hi value.  If the non-periodic dimension is of style
-&#8220;fixed&#8221; (see the <a class="reference internal" href="boundary.html"><em>boundary</em></a> command), then the atom
-coords must be strictly &#8220;less than&#8221; the hi value, due to the way
+that are "greater than or equal to" the lo value and "less than or
+equal to" the hi value.  If the non-periodic dimension is of style
+"fixed" (see the <A HREF = "boundary.html">boundary</A> command), then the atom
+coords must be strictly "less than" the hi value, due to the way
 LAMMPS assign atoms to processors.  Note that you should not make the
 lo/hi values radically smaller/larger than the extent of the atoms.
 For example, if your atoms extend from 0 to 50, you should not specify
 the box bounds as -10000 and 10000.  This is because LAMMPS uses the
 specified box size to layout the 3d grid of processors.  A huge
 (mostly empty) box will be sub-optimal for performance when using
-&#8220;fixed&#8221; boundary conditions (see the <a class="reference internal" href="boundary.html"><em>boundary</em></a>
-command).  When using &#8220;shrink-wrap&#8221; boundary conditions (see the
-<a class="reference internal" href="boundary.html"><em>boundary</em></a> command), a huge (mostly empty) box may cause
+"fixed" boundary conditions (see the <A HREF = "boundary.html">boundary</A>
+command).  When using "shrink-wrap" boundary conditions (see the
+<A HREF = "boundary.html">boundary</A> command), a huge (mostly empty) box may cause
 a parallel simulation to lose atoms when LAMMPS shrink-wraps the box
 around the atoms.  The read_data command will generate an error
-in this case.</p>
-</div>
-<p>The &#8220;extra bond per atom&#8221; setting (angle, dihedral, improper) is only
+in this case.
+</P>
+<P>The "extra bond per atom" setting (angle, dihedral, improper) is only
 needed if new bonds (angles, dihedrals, impropers) will be added to
-the system when a simulation runs, e.g. by using the <a class="reference internal" href="fix_bond_create.html"><em>fix bond/create</em></a> command.  This will pre-allocate
+the system when a simulation runs, e.g. by using the <A HREF = "fix_bond_create.html">fix
+bond/create</A> command.  This will pre-allocate
 space in LAMMPS data structures for storing the new bonds (angles,
-dihedrals, impropers).</p>
-<p>The &#8220;extra special per atom&#8221; setting is typically only needed if new
-bonds/angles/etc will be added to the system, e.g. by using the <a class="reference internal" href="fix_bond_create.html"><em>fix bond/create</em></a> command.  Or if entire new molecules
-will be added to the system, e.g. by using the <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a> or <a class="reference internal" href="fix_pour.html"><em>fix pour</em></a> commands, which
+dihedrals, impropers).
+</P>
+<P>The "extra special per atom" setting is typically only needed if new
+bonds/angles/etc will be added to the system, e.g. by using the <A HREF = "fix_bond_create.html">fix
+bond/create</A> command.  Or if entire new molecules
+will be added to the system, e.g. by using the <A HREF = "fix_deposit.html">fix
+deposit</A> or <A HREF = "fix_pour.html">fix pour</A> commands, which
 will have more special 1-2,1-3,1-4 neighbors than any other molecules
 defined in the data file.  Using this setting will pre-allocate space
 in the LAMMPS data structures for storing these neighbors.  See the
-<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> and <a class="reference internal" href="molecule.html"><em>molecule</em></a> doc
-pages for more discussion of 1-2,1-3,1-4 neighbors.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">All of the &#8220;extra&#8221; settings are only used if they
-appear in the first data file read; see the description of the <em>add</em>
+<A HREF = "special_bonds.html">special_bonds</A> and <A HREF = "molecule.html">molecule</A> doc
+pages for more discussion of 1-2,1-3,1-4 neighbors.
+</P>
+<P>IMPORTANT NOTE: All of the "extra" settings are only used if they
+appear in the first data file read; see the description of the <I>add</I>
 keyword above for reading multiple data files.  If they appear in
-later data files, they are ignored.</p>
-</div>
-<p>The &#8220;ellipsoids&#8221; and &#8220;lines&#8221; and &#8220;triangles&#8221; and &#8220;bodies&#8221; settings are
-only used with <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid or line or tri or body</em></a> and specify how many of the atoms are
+later data files, they are ignored.
+</P>
+<P>The "ellipsoids" and "lines" and "triangles" and "bodies" settings are
+only used with <A HREF = "atom_style.html">atom_style ellipsoid or line or tri or
+body</A> and specify how many of the atoms are
 finite-size ellipsoids or lines or triangles or bodies; the remainder
 are point particles.  See the discussion of ellipsoidflag and the
-<em>Ellipsoids</em> section below.  See the discussion of lineflag and the
-<em>Lines</em> section below.  See the discussion of triangleflag and the
-<em>Triangles</em> section below.  See the discussion of bodyflag and the
-<em>Bodies</em> section below.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">For <a class="reference internal" href="atom_style.html"><em>atom_style template</em></a>, the
+<I>Ellipsoids</I> section below.  See the discussion of lineflag and the
+<I>Lines</I> section below.  See the discussion of triangleflag and the
+<I>Triangles</I> section below.  See the discussion of bodyflag and the
+<I>Bodies</I> section below.
+</P>
+<P>IMPORTANT NOTE: For <A HREF = "atom_style.html">atom_style template</A>, the
 molecular topology (bonds,angles,etc) is contained in the molecule
-templates read-in by the <a class="reference internal" href="molecule.html"><em>molecule</em></a> command.  This means
-you cannot set the <em>bonds</em>, <em>angles</em>, etc header keywords in the data
-file, nor can you define <em>Bonds</em>, <em>Angles</em>, etc sections as discussed
-below.  You can set the <em>bond types</em>, <em>angle types</em>, etc header
+templates read-in by the <A HREF = "molecule.html">molecule</A> command.  This means
+you cannot set the <I>bonds</I>, <I>angles</I>, etc header keywords in the data
+file, nor can you define <I>Bonds</I>, <I>Angles</I>, etc sections as discussed
+below.  You can set the <I>bond types</I>, <I>angle types</I>, etc header
 keywords, though it is not necessary.  If specified, they must match
-the maximum values defined in any of the template molecules.</p>
-</div>
-<hr class="docutils" />
-<p><strong>Format of the body of a data file</strong></p>
-<p>These are the section keywords for the body of the file.</p>
-<ul class="simple">
-<li><em>Atoms, Velocities, Masses, Ellipsoids, Lines, Triangles, Bodies</em> = atom-property sections</li>
-<li><em>Bonds, Angles, Dihedrals, Impropers</em> = molecular topology sections</li>
-<li><em>Pair Coeffs, PairIJ Coeffs, Bond Coeffs, Angle Coeffs, Dihedral Coeffs,    Improper Coeffs</em> = force field sections</li>
-<li><em>BondBond Coeffs, BondAngle Coeffs, MiddleBondTorsion Coeffs,    EndBondTorsion Coeffs, AngleTorsion Coeffs, AngleAngleTorsion Coeffs,    BondBond13 Coeffs, AngleAngle Coeffs</em> = class 2 force field sections</li>
-</ul>
-<p>These keywords will check an appended comment for a match with the
-currently defined style:</p>
-<ul class="simple">
-<li><em>Atoms, Pair Coeffs, PairIJ Coeffs, Bond Coeffs, Angle Coeffs, Dihedral Coeffs, Improper Coeffs</em></li>
-</ul>
-<p>For example, these lines:</p>
-<div class="highlight-python"><div class="highlight"><pre>Atoms # sphere
-Pair Coeffs # lj/cut
-</pre></div>
-</div>
-<p>will check if the currently-defined <a class="reference internal" href="atom_style.html"><em>atom_style</em></a> is
-<em>sphere</em>, and the current <a class="reference external" href="pair_style">pair_style</a> is <em>lj/cut</em>.  If
+the maximum values defined in any of the template molecules.
+</P>
+<HR>
+
+<P><B>Format of the body of a data file</B>
+</P>
+<P>These are the section keywords for the body of the file.
+</P>
+<UL><LI><I>Atoms, Velocities, Masses, Ellipsoids, Lines, Triangles, Bodies</I> = atom-property sections 
+<LI><I>Bonds, Angles, Dihedrals, Impropers</I> = molecular topology sections 
+<LI><I>Pair Coeffs, PairIJ Coeffs, Bond Coeffs, Angle Coeffs, Dihedral Coeffs,    Improper Coeffs</I> = force field sections
+<LI><I>BondBond Coeffs, BondAngle Coeffs, MiddleBondTorsion Coeffs,    EndBondTorsion Coeffs, AngleTorsion Coeffs, AngleAngleTorsion Coeffs,    BondBond13 Coeffs, AngleAngle Coeffs</I> = class 2 force field sections 
+</UL>
+<P>These keywords will check an appended comment for a match with the
+currently defined style:
+</P>
+<UL><LI><I>Atoms, Pair Coeffs, PairIJ Coeffs, Bond Coeffs, Angle Coeffs, Dihedral Coeffs, Improper Coeffs</I> 
+</UL>
+<P>For example, these lines:
+</P>
+<PRE>Atoms # sphere
+Pair Coeffs # lj/cut 
+</PRE>
+<P>will check if the currently-defined <A HREF = "atom_style.html">atom_style</A> is
+<I>sphere</I>, and the current <A HREF = "pair_style">pair_style</A> is <I>lj/cut</I>.  If
 not, LAMMPS will issue a warning to indicate that the data file
 section likely does not contain the correct number or type of
-parameters expected for the currently-defined style.</p>
-<p>Each section is listed below in alphabetic order.  The format of each
+parameters expected for the currently-defined style.
+</P>
+<P>Each section is listed below in alphabetic order.  The format of each
 section is described including the number of lines it must contain and
-rules (if any) for where it can appear in the data file.</p>
-<p>Any individual line in the various sections can have a trailing
-comment starting with &#8220;#&#8221; for annotation purposes.  E.g. in the
-Atoms section:</p>
-<div class="highlight-python"><div class="highlight"><pre>10 1 17 -1.0 10.0 5.0 6.0   # salt ion
-</pre></div>
-</div>
-<hr class="docutils" />
-<p><em>Angle Coeffs</em> section:</p>
-<ul class="simple">
-<li>one line per angle type</li>
-<li>line syntax: ID coeffs</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>ID = angle type (1-N)
-  coeffs = list of coeffs
-</pre></div>
-</div>
-<ul class="simple">
-<li>example:</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>6 70 108.5 0 0
-</pre></div>
-</div>
-<p>The number and meaning of the coefficients are specific to the defined
-angle style.  See the <a class="reference internal" href="angle_style.html"><em>angle_style</em></a> and
-<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> commands for details.  Coefficients can
-also be set via the <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command in the
-input script.</p>
-<hr class="docutils" />
-<p><em>AngleAngle Coeffs</em> section:</p>
-<ul class="simple">
-<li>one line per improper type</li>
-<li>line syntax: ID coeffs</li>
-</ul>
-<pre class="literal-block">
-ID = improper type (1-N)
-  coeffs = list of coeffs (see <a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a>)
-</pre>
-<hr class="docutils" />
-<p><em>AngleAngleTorsion Coeffs</em> section:</p>
-<ul class="simple">
-<li>one line per dihedral type</li>
-<li>line syntax: ID coeffs</li>
-</ul>
-<pre class="literal-block">
-ID = dihedral type (1-N)
-  coeffs = list of coeffs (see <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>)
-</pre>
-<hr class="docutils" />
-<p><em>Angles</em> section:</p>
-<ul class="simple">
-<li>one line per angle</li>
-<li>line syntax: ID type atom1 atom2 atom3</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>ID = number of angle (1-Nangles)
+rules (if any) for where it can appear in the data file.
+</P>
+<P>Any individual line in the various sections can have a trailing
+comment starting with "#" for annotation purposes.  E.g. in the
+Atoms section:
+</P>
+<PRE>10 1 17 -1.0 10.0 5.0 6.0   # salt ion 
+</PRE>
+<HR>
+
+<P><I>Angle Coeffs</I> section:
+</P>
+<UL><LI>one line per angle type 
+
+<LI>line syntax: ID coeffs 
+
+<PRE>  ID = angle type (1-N)
+  coeffs = list of coeffs 
+</PRE>
+<LI>example: 
+
+<PRE>  6 70 108.5 0 0 
+</PRE>
+
+</UL>
+<P>The number and meaning of the coefficients are specific to the defined
+angle style.  See the <A HREF = "angle_style.html">angle_style</A> and
+<A HREF = "angle_coeff.html">angle_coeff</A> commands for details.  Coefficients can
+also be set via the <A HREF = "angle_coeff.html">angle_coeff</A> command in the
+input script.
+</P>
+<HR>
+
+<P><I>AngleAngle Coeffs</I> section:
+</P>
+<UL><LI>one line per improper type 
+
+<LI>line syntax: ID coeffs 
+
+<PRE>  ID = improper type (1-N)
+  coeffs = list of coeffs (see <A HREF = "improper_coeff.html">improper_coeff</A>) 
+</PRE>
+
+</UL>
+<HR>
+
+<P><I>AngleAngleTorsion Coeffs</I> section:
+</P>
+<UL><LI>one line per dihedral type 
+
+<LI>line syntax: ID coeffs 
+
+<PRE>  ID = dihedral type (1-N)
+  coeffs = list of coeffs (see <A HREF = "dihedral_coeff.html">dihedral_coeff</A>) 
+</PRE>
+
+</UL>
+<HR>
+
+<P><I>Angles</I> section:
+</P>
+<UL><LI>one line per angle 
+
+<LI>line syntax: ID type atom1 atom2 atom3 
+
+<PRE>  ID = number of angle (1-Nangles)
   type = angle type (1-Nangletype)
-  atom1,atom2,atom3 = IDs of 1st,2nd,3rd atoms in angle
-</pre></div>
-</div>
-<p>example:
-.. parsed-literal:</p>
-<div class="highlight-python"><div class="highlight"><pre>2 2 17 29 430
-</pre></div>
-</div>
-<p>The 3 atoms are ordered linearly within the angle.  Thus the central
+  atom1,atom2,atom3 = IDs of 1st,2nd,3rd atoms in angle 
+</PRE>
+example: 
+<BR>
+<PRE>  2 2 17 29 430 
+</PRE>
+
+</UL>
+<P>The 3 atoms are ordered linearly within the angle.  Thus the central
 atom (around which the angle is computed) is the atom2 in the list.
-E.g. H,O,H for a water molecule.  The <em>Angles</em> section must appear
-after the <em>Atoms</em> section.  All values in this section must be
-integers (1, not 1.0).</p>
-<hr class="docutils" />
-<p><em>AngleTorsion Coeffs</em> section:</p>
-<ul class="simple">
-<li>one line per dihedral type</li>
-<li>line syntax: ID coeffs</li>
-</ul>
-<pre class="literal-block">
-ID = dihedral type (1-N)
-  coeffs = list of coeffs (see <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>)
-</pre>
-<hr class="docutils" />
-<p><em>Atoms</em> section:</p>
-<ul class="simple">
-<li>one line per atom</li>
-<li>line syntax: depends on atom style</li>
-</ul>
-<p>An <em>Atoms</em> section must appear in the data file if natoms &gt; 0 in the
+E.g. H,O,H for a water molecule.  The <I>Angles</I> section must appear
+after the <I>Atoms</I> section.  All values in this section must be
+integers (1, not 1.0).
+</P>
+<HR>
+
+<P><I>AngleTorsion Coeffs</I> section:
+</P>
+<UL><LI>one line per dihedral type 
+
+<LI>line syntax: ID coeffs 
+
+<PRE>  ID = dihedral type (1-N)
+  coeffs = list of coeffs (see <A HREF = "dihedral_coeff.html">dihedral_coeff</A>) 
+</PRE>
+
+</UL>
+<HR>
+
+<P><I>Atoms</I> section:
+</P>
+<UL><LI>one line per atom
+<LI>line syntax: depends on atom style 
+</UL>
+<P>An <I>Atoms</I> section must appear in the data file if natoms > 0 in the
 header section.  The atoms can be listed in any order.  These are the
-line formats for each <a class="reference internal" href="atom_style.html"><em>atom style</em></a> in LAMMPS.  As
+line formats for each <A HREF = "atom_style.html">atom style</A> in LAMMPS.  As
 discussed below, each line can optionally have 3 flags (nx,ny,nz)
 appended to it, which indicate which image of a periodic simulation
 box the atom is in.  These may be important to include for some kinds
-of analysis.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="15%" />
-<col width="85%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>angle</td>
-<td>atom-ID molecule-ID atom-type x y z</td>
-</tr>
-<tr class="row-even"><td>atomic</td>
-<td>atom-ID atom-type x y z</td>
-</tr>
-<tr class="row-odd"><td>body</td>
-<td>atom-ID atom-type bodyflag mass x y z</td>
-</tr>
-<tr class="row-even"><td>bond</td>
-<td>atom-ID molecule-ID atom-type x y z</td>
-</tr>
-<tr class="row-odd"><td>charge</td>
-<td>atom-ID atom-type q x y z</td>
-</tr>
-<tr class="row-even"><td>dipole</td>
-<td>atom-ID atom-type q x y z mux muy muz</td>
-</tr>
-<tr class="row-odd"><td>electron</td>
-<td>atom-ID atom-type q spin eradius x y z</td>
-</tr>
-<tr class="row-even"><td>ellipsoid</td>
-<td>atom-ID atom-type ellipsoidflag density x y z</td>
-</tr>
-<tr class="row-odd"><td>full</td>
-<td>atom-ID molecule-ID atom-type q x y z</td>
-</tr>
-<tr class="row-even"><td>line</td>
-<td>atom-ID molecule-ID atom-type lineflag density x y z</td>
-</tr>
-<tr class="row-odd"><td>meso</td>
-<td>atom-ID atom-type rho e cv x y z</td>
-</tr>
-<tr class="row-even"><td>molecular</td>
-<td>atom-ID molecule-ID atom-type x y z</td>
-</tr>
-<tr class="row-odd"><td>peri</td>
-<td>atom-ID atom-type volume density x y z</td>
-</tr>
-<tr class="row-even"><td>sphere</td>
-<td>atom-ID atom-type diameter density x y z</td>
-</tr>
-<tr class="row-odd"><td>template</td>
-<td>atom-ID molecule-ID template-index template-atom atom-type x y z</td>
-</tr>
-<tr class="row-even"><td>tri</td>
-<td>atom-ID molecule-ID atom-type triangleflag density x y z</td>
-</tr>
-<tr class="row-odd"><td>wavepacket</td>
-<td>atom-ID atom-type charge spin eradius etag cs_re cs_im x y z</td>
-</tr>
-<tr class="row-even"><td>hybrid</td>
-<td>atom-ID atom-type x y z sub-style1 sub-style2 ...</td>
-</tr>
-</tbody>
-</table>
-<p>The keywords have these meanings:</p>
-<ul class="simple">
-<li>atom-ID = integer ID of atom</li>
-<li>molecule-ID = integer ID of molecule the atom belongs to</li>
-<li>atom-type = type of atom (1-Ntype)</li>
-<li>q = charge on atom (charge units)</li>
-<li>diameter = diameter of spherical atom (distance units)</li>
-<li>ellipsoidflag = 1 for ellipsoidal particles, 0 for point particles</li>
-<li>lineflag = 1 for line segment particles, 0 for point particles</li>
-<li>triangleflag = 1 for triangular particles, 0 for point particles</li>
-<li>bodyflag = 1 for body particles, 0 for point particles</li>
-<li>template-index = which molecule within the molecule template the atom is part of</li>
-<li>template-atom = which atom within a template molecule the atom is</li>
-<li>density = density of particle (mass/distance^3 or mass/distance^2 or mass/distance units, depending on dimensionality of particle)</li>
-<li>mass = mass of particle (mass units)</li>
-<li>volume = volume of particle (distance^3 units)</li>
-<li>x,y,z = coordinates of atom</li>
-<li>mux,muy,muz = components of dipole moment of atom (dipole units)</li>
-<li>rho = density (need units) for SPH particles</li>
-<li>e = energy (need units) for SPH particles</li>
-<li>cv = heat capacity (need units) for SPH particles</li>
-<li>spin = electron spin (+1/-1), 0 = nuclei, 2 = fixed-core, 3 = pseudo-cores (i.e. ECP)</li>
-<li>eradius = electron radius (or fixed-core radius)</li>
-<li>etag = integer ID of electron that each wavepacket belongs to</li>
-<li>cs_re,cs_im = real/imaginary parts of wavepacket coefficients</li>
-</ul>
-<p>The units for these quantities depend on the unit style; see the
-<a class="reference internal" href="units.html"><em>units</em></a> command for details.</p>
-<p>For 2d simulations specify z as 0.0, or a value within the <em>zlo zhi</em>
-setting in the data file header.</p>
-<p>The atom-ID is used to identify the atom throughout the simulation and
+of analysis.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >angle</TD><TD > atom-ID molecule-ID atom-type x y z</TD></TR>
+<TR><TD >atomic</TD><TD > atom-ID atom-type x y z</TD></TR>
+<TR><TD >body</TD><TD > atom-ID atom-type bodyflag mass x y z</TD></TR>
+<TR><TD >bond</TD><TD > atom-ID molecule-ID atom-type x y z</TD></TR>
+<TR><TD >charge</TD><TD > atom-ID atom-type q x y z</TD></TR>
+<TR><TD >dipole</TD><TD > atom-ID atom-type q x y z mux muy muz</TD></TR>
+<TR><TD >electron</TD><TD > atom-ID atom-type q spin eradius x y z</TD></TR>
+<TR><TD >ellipsoid</TD><TD > atom-ID atom-type ellipsoidflag density x y z</TD></TR>
+<TR><TD >full</TD><TD > atom-ID molecule-ID atom-type q x y z</TD></TR>
+<TR><TD >line</TD><TD > atom-ID molecule-ID atom-type lineflag density x y z</TD></TR>
+<TR><TD >meso</TD><TD > atom-ID atom-type rho e cv x y z</TD></TR>
+<TR><TD >molecular</TD><TD > atom-ID molecule-ID atom-type x y z</TD></TR>
+<TR><TD >peri</TD><TD > atom-ID atom-type volume density x y z</TD></TR>
+<TR><TD >sphere</TD><TD > atom-ID atom-type diameter density x y z</TD></TR>
+<TR><TD >template</TD><TD > atom-ID molecule-ID template-index template-atom atom-type x y z</TD></TR>
+<TR><TD >tri</TD><TD > atom-ID molecule-ID atom-type triangleflag density x y z</TD></TR>
+<TR><TD >wavepacket</TD><TD > atom-ID atom-type charge spin eradius etag cs_re cs_im x y z</TD></TR>
+<TR><TD >hybrid</TD><TD > atom-ID atom-type x y z sub-style1 sub-style2 ...  
+</TD></TR></TABLE></DIV>
+
+<P>The keywords have these meanings:
+</P>
+<UL><LI>atom-ID = integer ID of atom
+<LI>molecule-ID = integer ID of molecule the atom belongs to
+<LI>atom-type = type of atom (1-Ntype)
+<LI>q = charge on atom (charge units)
+<LI>diameter = diameter of spherical atom (distance units)
+<LI>ellipsoidflag = 1 for ellipsoidal particles, 0 for point particles
+<LI>lineflag = 1 for line segment particles, 0 for point particles
+<LI>triangleflag = 1 for triangular particles, 0 for point particles
+<LI>bodyflag = 1 for body particles, 0 for point particles
+<LI>template-index = which molecule within the molecule template the atom is part of
+<LI>template-atom = which atom within a template molecule the atom is
+<LI>density = density of particle (mass/distance^3 or mass/distance^2 or mass/distance units, depending on dimensionality of particle)
+<LI>mass = mass of particle (mass units)
+<LI>volume = volume of particle (distance^3 units)
+<LI>x,y,z = coordinates of atom
+<LI>mux,muy,muz = components of dipole moment of atom (dipole units)
+<LI>rho = density (need units) for SPH particles
+<LI>e = energy (need units) for SPH particles
+<LI>cv = heat capacity (need units) for SPH particles
+<LI>spin = electron spin (+1/-1), 0 = nuclei, 2 = fixed-core, 3 = pseudo-cores (i.e. ECP)
+<LI>eradius = electron radius (or fixed-core radius)
+<LI>etag = integer ID of electron that each wavepacket belongs to
+<LI>cs_re,cs_im = real/imaginary parts of wavepacket coefficients 
+</UL>
+<P>The units for these quantities depend on the unit style; see the
+<A HREF = "units.html">units</A> command for details.
+</P>
+<P>For 2d simulations specify z as 0.0, or a value within the <I>zlo zhi</I>
+setting in the data file header.
+</P>
+<P>The atom-ID is used to identify the atom throughout the simulation and
 in dump files.  Normally, it is a unique value from 1 to Natoms for
 each atom.  Unique values larger than Natoms can be used, but they
 will cause extra memory to be allocated on each processor, if an atom
 map array is used, but not if an atom map hash is used; see the
-<a class="reference internal" href="atom_modify.html"><em>atom_modify</em></a> command for details.  If an atom map is
-not used (e.g. an atomic system with no bonds), and you don&#8217;t care if
+<A HREF = "atom_modify.html">atom_modify</A> command for details.  If an atom map is
+not used (e.g. an atomic system with no bonds), and you don't care if
 unique atom IDs appear in dump files, then the atom-IDs can all be set
-to 0.</p>
-<p>The molecule ID is a 2nd identifier attached to an atom.  Normally, it
+to 0.
+</P>
+<P>The molecule ID is a 2nd identifier attached to an atom.  Normally, it
 is a number from 1 to N, identifying which molecule the atom belongs
-to.  It can be 0 if it is an unbonded atom or if you don&#8217;t care to
-keep track of molecule assignments.</p>
-<p>The diameter specifies the size of a finite-size spherical particle.
-It can be set to 0.0, which means that atom is a point particle.</p>
-<p>The ellipsoidflag, lineflag, triangleflag, and bodyflag determine
+to.  It can be 0 if it is an unbonded atom or if you don't care to
+keep track of molecule assignments.
+</P>
+<P>The diameter specifies the size of a finite-size spherical particle.
+It can be set to 0.0, which means that atom is a point particle.
+</P>
+<P>The ellipsoidflag, lineflag, triangleflag, and bodyflag determine
 whether the particle is a finite-size ellipsoid or line or triangle or
 body of finite size, or whether the particle is a point particle.
 Additional attributes must be defined for each ellipsoid, line,
-triangle, or body in the corresponding <em>Ellipsoids</em>, <em>Lines</em>,
-<em>Triangles</em>, or <em>Bodies</em> section.</p>
-<p>The <em>template-index</em> and <em>template-atom</em> are only defined used by
-<a class="reference internal" href="atom_style.html"><em>atom_style template</em></a>.  In this case the
-<a class="reference internal" href="molecule.html"><em>molecule</em></a> command is used to define a molecule template
+triangle, or body in the corresponding <I>Ellipsoids</I>, <I>Lines</I>,
+<I>Triangles</I>, or <I>Bodies</I> section.
+</P>
+<P>The <I>template-index</I> and <I>template-atom</I> are only defined used by
+<A HREF = "atom_style.html">atom_style template</A>.  In this case the
+<A HREF = "molecule.html">molecule</A> command is used to define a molecule template
 which contains one or more molecules.  If an atom belongs to one of
-those molecules, its <em>template-index</em> and <em>template-atom</em> are both set
+those molecules, its <I>template-index</I> and <I>template-atom</I> are both set
 to positive integers; if not the values are both 0.  The
-<em>template-index</em> is which molecule (1 to Nmols) the atom belongs to.
-The <em>template-atom</em> is which atom (1 to Natoms) within the molecule
-the atom is.</p>
-<p>Some pair styles and fixes and computes that operate on finite-size
+<I>template-index</I> is which molecule (1 to Nmols) the atom belongs to.
+The <I>template-atom</I> is which atom (1 to Natoms) within the molecule
+the atom is.
+</P>
+<P>Some pair styles and fixes and computes that operate on finite-size
 particles allow for a mixture of finite-size and point particles.  See
-the doc pages of individual commands for details.</p>
-<p>For finite-size particles, the density is used in conjunction with the
+the doc pages of individual commands for details.
+</P>
+<P>For finite-size particles, the density is used in conjunction with the
 particle volume to set the mass of each particle as mass = density *
 volume.  In this context, volume can be a 3d quantity (for spheres or
 ellipsoids), a 2d quantity (for triangles), or a 1d quantity (for line
@@ -741,34 +645,36 @@ segments).  If the volume is 0.0, meaning a point particle, then the
 density value is used as the mass.  One exception is for the body atom
 style, in which case the mass of each particle (body or point
 particle) is specified explicitly.  This is because the volume of the
-body is unknown.</p>
-<p>For atom_style hybrid, following the 5 initial values (ID,type,x,y,z),
+body is unknown.
+</P>
+<P>For atom_style hybrid, following the 5 initial values (ID,type,x,y,z),
 specific values for each sub-style must be listed.  The order of the
 sub-styles is the same as they were listed in the
-<a class="reference internal" href="atom_style.html"><em>atom_style</em></a> command.  The sub-style specific values
+<A HREF = "atom_style.html">atom_style</A> command.  The sub-style specific values
 are those that are not the 5 standard ones (ID,type,x,y,z).  For
-example, for the &#8220;charge&#8221; sub-style, a &#8220;q&#8221; value would appear.  For
-the &#8220;full&#8221; sub-style, a &#8220;molecule-ID&#8221; and &#8220;q&#8221; would appear.  These are
-listed in the same order they appear as listed above.  Thus if</p>
-<div class="highlight-python"><div class="highlight"><pre>atom_style hybrid charge sphere
-</pre></div>
-</div>
-<p>were used in the input script, each atom line would have these fields:</p>
-<div class="highlight-python"><div class="highlight"><pre>atom-ID atom-type x y z q diameter density
-</pre></div>
-</div>
-<p>Note that if a non-standard value is defined by multiple sub-styles,
+example, for the "charge" sub-style, a "q" value would appear.  For
+the "full" sub-style, a "molecule-ID" and "q" would appear.  These are
+listed in the same order they appear as listed above.  Thus if
+</P>
+<PRE>atom_style hybrid charge sphere 
+</PRE>
+<P>were used in the input script, each atom line would have these fields:
+</P>
+<PRE>atom-ID atom-type x y z q diameter density 
+</PRE>
+<P>Note that if a non-standard value is defined by multiple sub-styles,
 it must appear mutliple times in the atom line.  E.g. the atom line
-for atom_style hybrid dipole full would list &#8220;q&#8221; twice:</p>
-<div class="highlight-python"><div class="highlight"><pre>atom-ID atom-type x y z q mux muy myz molecule-ID q
-</pre></div>
-</div>
-<p>Atom lines specify the (x,y,z) coordinates of atoms.  These can be
+for atom_style hybrid dipole full would list "q" twice:
+</P>
+<PRE>atom-ID atom-type x y z q mux muy myz molecule-ID q 
+</PRE>
+<P>Atom lines specify the (x,y,z) coordinates of atoms.  These can be
 inside or outside the simulation box.  When the data file is read,
 LAMMPS wraps coordinates outside the box back into the box for
 dimensions that are periodic.  As discussed above, if an atom is
-outside the box in a non-periodic dimension, it will be lost.</p>
-<p>LAMMPS always stores atom coordinates as values which are inside the
+outside the box in a non-periodic dimension, it will be lost.
+</P>
+<P>LAMMPS always stores atom coordinates as values which are inside the
 simulation box.  It also stores 3 flags which indicate which image of
 the simulation box (in each dimension) the atom would be in if its
 coordinates were unwrapped across periodic boundaries.  An image flag
@@ -776,76 +682,85 @@ of 0 means the atom is still inside the box when unwrapped.  A value
 of 2 means add 2 box lengths to get the unwrapped coordinate.  A value
 of -1 means subtract 1 box length to get the unwrapped coordinate.
 LAMMPS updates these flags as atoms cross periodic boundaries during
-the simulation.  The <a class="reference internal" href="dump.html"><em>dump</em></a> command can output atom atom
+the simulation.  The <A HREF = "dump.html">dump</A> command can output atom atom
 coordinates in wrapped or unwrapped form, as well as the 3 image
-flags.</p>
-<p>In the data file, atom lines (all lines or none of them) can
+flags.
+</P>
+<P>In the data file, atom lines (all lines or none of them) can
 optionally list 3 trailing integer values (nx,ny,nz), which are used
-to initialize the atom&#8217;s image flags.  If nx,ny,nz values are not
+to initialize the atom's image flags.  If nx,ny,nz values are not
 listed in the data file, LAMMPS initializes them to 0.  Note that the
-image flags are immediately updated if an atom&#8217;s coordinates need to
-wrapped back into the simulation box.</p>
-<p>It is only important to set image flags correctly in a data file if a
+image flags are immediately updated if an atom's coordinates need to
+wrapped back into the simulation box.
+</P>
+<P>It is only important to set image flags correctly in a data file if a
 simulation model relies on unwrapped coordinates for some calculation;
 otherwise they can be left unspecified.  Examples of LAMMPS commands
-that use unwrapped coordinates internally are as follows:</p>
-<ul class="simple">
-<li>Atoms in a rigid body (see <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>, <a class="reference internal" href="fix_rigid.html"><em>fix rigid/small</em></a>) must have consistent image flags, so that
+that use unwrapped coordinates internally are as follows:
+</P>
+<UL><LI>Atoms in a rigid body (see <A HREF = "fix_rigid.html">fix rigid</A>, <A HREF = "fix_rigid.html">fix
+rigid/small</A>) must have consistent image flags, so that
 when the atoms are unwrapped, they are near each other, i.e. as a
-single body.</li>
-<li>If the <a class="reference internal" href="replicate.html"><em>replicate</em></a> command is used to generate a larger
+single body. 
+
+<LI>If the <A HREF = "replicate.html">replicate</A> command is used to generate a larger
 system, image flags must be consistent for bonded atoms when the bond
 crosses a periodic boundary.  I.e. the values of the image flags
 should be different by 1 (in the appropriate dimension) for the two
-atoms in such a bond.</li>
-<li>If you plan to <a class="reference internal" href="dump.html"><em>dump</em></a> image flags and perform post-analysis
+atoms in such a bond. 
+
+<LI>If you plan to <A HREF = "dump.html">dump</A> image flags and perform post-analysis
 that will unwrap atom coordinates, it may be important that a
 continued run (restarted from a data file) begins with image flags
-that are consistent with the previous run.</li>
-</ul>
-<p>Atom velocities and other atom quantities not defined above are set to
-0.0 when the <em>Atoms</em> section is read.  Velocities can be set later by
-a <em>Velocities</em> section in the data file or by a
-<a class="reference internal" href="velocity.html"><em>velocity</em></a> or <a class="reference internal" href="set.html"><em>set</em></a> command in the input
-script.</p>
-<hr class="docutils" />
-<p><em>Bodies</em> section:</p>
-<ul class="simple">
-<li>one or more lines per body</li>
-<li>first line syntax: atom-ID ninteger ndouble</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>ninteger = # of integer quantities for this particle
-  ndouble = # of floating-point quantities for this particle
-</pre></div>
-</div>
-<ul class="simple">
-<li>0 or more integer lines: one line for every 10 integer quantities</li>
-<li>0 or more double lines: one line for every 10 double quantities</li>
-<li>example:</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>12 3 6
+that are consistent with the previous run. 
+</UL>
+<P>Atom velocities and other atom quantities not defined above are set to
+0.0 when the <I>Atoms</I> section is read.  Velocities can be set later by
+a <I>Velocities</I> section in the data file or by a
+<A HREF = "velocity.html">velocity</A> or <A HREF = "set.html">set</A> command in the input
+script.
+</P>
+<HR>
+
+<P><I>Bodies</I> section:
+</P>
+<UL><LI>one or more lines per body 
+
+<LI>first line syntax: atom-ID ninteger ndouble 
+
+<PRE>  ninteger = # of integer quantities for this particle
+  ndouble = # of floating-point quantities for this particle 
+</PRE>
+<LI>0 or more integer lines: one line for every 10 integer quantities 
+
+<LI>0 or more double lines: one line for every 10 double quantities 
+
+<LI>example: 
+
+<PRE>  12 3 6
   2 3 2
-  1.0 2.0 3.0 1.0 2.0 4.0
-</pre></div>
-</div>
-<ul class="simple">
-<li>example:</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>12 0 14
+  1.0 2.0 3.0 1.0 2.0 4.0 
+</PRE>
+<LI>example: 
+
+<PRE>  12 0 14
   1.0 2.0 3.0 1.0 2.0 4.0 1.0 2.0 3.0 1.0
-  2.0 4.0 4.0 2.0
-</pre></div>
-</div>
-<p>The <em>Bodies</em> section must appear if <a class="reference internal" href="atom_style.html"><em>atom_style body</em></a>
-is used and any atoms listed in the <em>Atoms</em> section have a bodyflag =
+  2.0 4.0 4.0 2.0 
+</PRE>
+
+</UL>
+<P>The <I>Bodies</I> section must appear if <A HREF = "atom_style.html">atom_style body</A>
+is used and any atoms listed in the <I>Atoms</I> section have a bodyflag =
 1.  The number of bodies should be specified in the header section via
-the &#8220;bodies&#8221; keyword.</p>
-<p>Each body can have a variable number of integer and/or floating-point
+the "bodies" keyword.
+</P>
+<P>Each body can have a variable number of integer and/or floating-point
 values.  The number and meaning of the values is defined by the body
-style, as described in the <a class="reference internal" href="body.html"><em>body</em></a> doc page.  The body style
-is given as an argument to the <a class="reference internal" href="atom_style.html"><em>atom_style body</em></a>
-command.</p>
-<p>The ninteger and ndouble values determine how many integer and
+style, as described in the <A HREF = "body.html">body</A> doc page.  The body style
+is given as an argument to the <A HREF = "atom_style.html">atom_style body</A>
+command.
+</P>
+<P>The ninteger and ndouble values determine how many integer and
 floating-point values are specified for this particle.  Ninteger and
 ndouble can be as large as needed and can be different for every body.
 Integer values are then listed on subsequent lines, 10 values per
@@ -854,481 +769,463 @@ line.  If the number of lines is not evenly divisible by 10, the last
 line in that group contains the remaining values, e.g. 4 values out of
 14 in the last example above, for floating-point values.  If there are
 no values of a particular type, no lines appear for that type,
-e.g. there are no integer lines in the last example above.</p>
-<p>The <em>Bodies</em> section must appear after the <em>Atoms</em> section.</p>
-<hr class="docutils" />
-<p><em>Bond Coeffs</em> section:</p>
-<ul class="simple">
-<li>one line per bond type</li>
-<li>line syntax: ID coeffs</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>ID = bond type (1-N)
-  coeffs = list of coeffs
-</pre></div>
-</div>
-<ul class="simple">
-<li>example:</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>4 250 1.49
-</pre></div>
-</div>
-<p>The number and meaning of the coefficients are specific to the defined
-bond style.  See the <a class="reference internal" href="bond_style.html"><em>bond_style</em></a> and
-<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> commands for details.  Coefficients can
-also be set via the <a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command in the input
-script.</p>
-<hr class="docutils" />
-<p><em>BondAngle Coeffs</em> section:</p>
-<ul class="simple">
-<li>one line per angle type</li>
-<li>line syntax: ID coeffs</li>
-</ul>
-<pre class="literal-block">
-ID = angle type (1-N)
-  coeffs = list of coeffs (see class 2 section of <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>)
-</pre>
-<hr class="docutils" />
-<p><em>BondBond Coeffs</em> section:</p>
-<ul class="simple">
-<li>one line per angle type</li>
-<li>line syntax: ID coeffs</li>
-</ul>
-<pre class="literal-block">
-ID = angle type (1-N)
-  coeffs = list of coeffs (see class 2 section of <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>)
-</pre>
-<hr class="docutils" />
-<p><em>BondBond13 Coeffs</em> section:</p>
-<ul class="simple">
-<li>one line per dihedral type</li>
-<li>line syntax: ID coeffs</li>
-</ul>
-<pre class="literal-block">
-ID = dihedral type (1-N)
-  coeffs = list of coeffs (see class 2 section of <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>)
-</pre>
-<hr class="docutils" />
-<p><em>Bonds</em> section:</p>
-<ul class="simple">
-<li>one line per bond</li>
-<li>line syntax: ID type atom1 atom2</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>ID = bond number (1-Nbonds)
+e.g. there are no integer lines in the last example above.
+</P>
+<P>The <I>Bodies</I> section must appear after the <I>Atoms</I> section.
+</P>
+<HR>
+
+<P><I>Bond Coeffs</I> section:
+</P>
+<UL><LI>one line per bond type 
+
+<LI>line syntax: ID coeffs 
+
+<PRE>  ID = bond type (1-N)
+  coeffs = list of coeffs 
+</PRE>
+<LI>example: 
+
+<PRE>  4 250 1.49 
+</PRE>
+
+</UL>
+<P>The number and meaning of the coefficients are specific to the defined
+bond style.  See the <A HREF = "bond_style.html">bond_style</A> and
+<A HREF = "bond_coeff.html">bond_coeff</A> commands for details.  Coefficients can
+also be set via the <A HREF = "bond_coeff.html">bond_coeff</A> command in the input
+script.
+</P>
+<HR>
+
+<P><I>BondAngle Coeffs</I> section:
+</P>
+<UL><LI>one line per angle type 
+
+<LI>line syntax: ID coeffs 
+
+<PRE>  ID = angle type (1-N)
+  coeffs = list of coeffs (see class 2 section of <A HREF = "angle_coeff.html">angle_coeff</A>) 
+</PRE>
+
+</UL>
+<HR>
+
+<P><I>BondBond Coeffs</I> section:
+</P>
+<UL><LI>one line per angle type 
+
+<LI>line syntax: ID coeffs 
+
+<PRE>  ID = angle type (1-N)
+  coeffs = list of coeffs (see class 2 section of <A HREF = "angle_coeff.html">angle_coeff</A>) 
+</PRE>
+
+</UL>
+<HR>
+
+<P><I>BondBond13 Coeffs</I> section:
+</P>
+<UL><LI>one line per dihedral type 
+
+<LI>line syntax: ID coeffs 
+
+<PRE>  ID = dihedral type (1-N)
+  coeffs = list of coeffs (see class 2 section of <A HREF = "dihedral_coeff.html">dihedral_coeff</A>) 
+</PRE>
+
+</UL>
+<HR>
+
+<P><I>Bonds</I> section:
+</P>
+<UL><LI>one line per bond 
+
+<LI>line syntax: ID type atom1 atom2 
+
+<PRE>  ID = bond number (1-Nbonds)
   type = bond type (1-Nbondtype)
-  atom1,atom2 = IDs of 1st,2nd atoms in bond
-</pre></div>
-</div>
-<ul class="simple">
-<li>example:</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>12 3 17 29
-</pre></div>
-</div>
-<p>The <em>Bonds</em> section must appear after the <em>Atoms</em> section.  All values
-in this section must be integers (1, not 1.0).</p>
-<hr class="docutils" />
-<p><em>Dihedral Coeffs</em> section:</p>
-<ul class="simple">
-<li>one line per dihedral type</li>
-<li>line syntax: ID coeffs</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>ID = dihedral type (1-N)
-  coeffs = list of coeffs
-</pre></div>
-</div>
-<ul class="simple">
-<li>example:</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>3 0.6 1 0 1
-</pre></div>
-</div>
-<p>The number and meaning of the coefficients are specific to the defined
-dihedral style.  See the <a class="reference internal" href="dihedral_style.html"><em>dihedral_style</em></a> and
-<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> commands for details.
+  atom1,atom2 = IDs of 1st,2nd atoms in bond 
+</PRE>
+<LI>example: 
+
+<PRE>  12 3 17 29 
+</PRE>
+
+</UL>
+<P>The <I>Bonds</I> section must appear after the <I>Atoms</I> section.  All values
+in this section must be integers (1, not 1.0).
+</P>
+<HR>
+
+<P><I>Dihedral Coeffs</I> section:
+</P>
+<UL><LI>one line per dihedral type 
+
+<LI>line syntax: ID coeffs 
+
+<PRE>  ID = dihedral type (1-N)
+  coeffs = list of coeffs 
+</PRE>
+<LI>example: 
+
+<PRE>  3 0.6 1 0 1 
+</PRE>
+
+</UL>
+<P>The number and meaning of the coefficients are specific to the defined
+dihedral style.  See the <A HREF = "dihedral_style.html">dihedral_style</A> and
+<A HREF = "dihedral_coeff.html">dihedral_coeff</A> commands for details.
 Coefficients can also be set via the
-<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command in the input script.</p>
-<hr class="docutils" />
-<p><em>Dihedrals</em> section:</p>
-<ul class="simple">
-<li>one line per dihedral</li>
-<li>line syntax: ID type atom1 atom2 atom3 atom4</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>ID = number of dihedral (1-Ndihedrals)
+<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command in the input script.
+</P>
+<HR>
+
+<P><I>Dihedrals</I> section:
+</P>
+<UL><LI>one line per dihedral 
+
+<LI>line syntax: ID type atom1 atom2 atom3 atom4 
+
+<PRE>  ID = number of dihedral (1-Ndihedrals)
   type = dihedral type (1-Ndihedraltype)
-  atom1,atom2,atom3,atom4 = IDs of 1st,2nd,3rd,4th atoms in dihedral
-</pre></div>
-</div>
-<ul class="simple">
-<li>example:</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>12 4 17 29 30 21
-</pre></div>
-</div>
-<p>The 4 atoms are ordered linearly within the dihedral.  The <em>Dihedrals</em>
-section must appear after the <em>Atoms</em> section.  All values in this
-section must be integers (1, not 1.0).</p>
-<hr class="docutils" />
-<p><em>Ellipsoids</em> section:</p>
-<ul class="simple">
-<li>one line per ellipsoid</li>
-<li>line syntax: atom-ID shapex shapey shapez quatw quati quatj quatk</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>atom-ID = ID of atom which is an ellipsoid
+  atom1,atom2,atom3,atom4 = IDs of 1st,2nd,3rd,4th atoms in dihedral 
+</PRE>
+<LI>example: 
+
+<PRE>  12 4 17 29 30 21 
+</PRE>
+
+</UL>
+<P>The 4 atoms are ordered linearly within the dihedral.  The <I>Dihedrals</I>
+section must appear after the <I>Atoms</I> section.  All values in this
+section must be integers (1, not 1.0).
+</P>
+<HR>
+
+<P><I>Ellipsoids</I> section:
+</P>
+<UL><LI>one line per ellipsoid 
+
+<LI>line syntax: atom-ID shapex shapey shapez quatw quati quatj quatk 
+
+<PRE>  atom-ID = ID of atom which is an ellipsoid
   shapex,shapey,shapez = 3 diameters of ellipsoid (distance units)
-  quatw,quati,quatj,quatk = quaternion components for orientation of atom
-</pre></div>
-</div>
-<ul class="simple">
-<li>example:</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>12 1 2 1 1 0 0 0
-</pre></div>
-</div>
-<p>The <em>Ellipsoids</em> section must appear if <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a> is used and any atoms are listed in the
-<em>Atoms</em> section with an ellipsoidflag = 1.  The number of ellipsoids
-should be specified in the header section via the &#8220;ellipsoids&#8221;
-keyword.</p>
-<p>The 3 shape values specify the 3 diameters or aspect ratios of a
+  quatw,quati,quatj,quatk = quaternion components for orientation of atom 
+</PRE>
+<LI>example: 
+
+<PRE>  12 1 2 1 1 0 0 0 
+</PRE>
+
+</UL>
+<P>The <I>Ellipsoids</I> section must appear if <A HREF = "atom_style.html">atom_style
+ellipsoid</A> is used and any atoms are listed in the
+<I>Atoms</I> section with an ellipsoidflag = 1.  The number of ellipsoids
+should be specified in the header section via the "ellipsoids"
+keyword.
+</P>
+<P>The 3 shape values specify the 3 diameters or aspect ratios of a
 finite-size ellipsoidal particle, when it is oriented along the 3
-coordinate axes.  They must all be non-zero values.</p>
-<p>The values <em>quatw</em>, <em>quati</em>, <em>quatj</em>, and <em>quatk</em> set the orientation
+coordinate axes.  They must all be non-zero values.
+</P>
+<P>The values <I>quatw</I>, <I>quati</I>, <I>quatj</I>, and <I>quatk</I> set the orientation
 of the atom as a quaternion (4-vector).  Note that the shape
 attributes specify the aspect ratios of an ellipsoidal particle, which
-is oriented by default with its x-axis along the simulation box&#8217;s
+is oriented by default with its x-axis along the simulation box's
 x-axis, and similarly for y and z.  If this body is rotated (via the
 right-hand rule) by an angle theta around a unit vector (a,b,c), then
 the quaternion that represents its new orientation is given by
 (cos(theta/2), a*sin(theta/2), b*sin(theta/2), c*sin(theta/2)).  These
 4 components are quatw, quati, quatj, and quatk as specified above.
-LAMMPS normalizes each atom&#8217;s quaternion in case (a,b,c) is not
-specified as a unit vector.</p>
-<p>The <em>Ellipsoids</em> section must appear after the <em>Atoms</em> section.</p>
-<hr class="docutils" />
-<p><em>EndBondTorsion Coeffs</em> section:</p>
-<ul class="simple">
-<li>one line per dihedral type</li>
-<li>line syntax: ID coeffs</li>
-</ul>
-<pre class="literal-block">
-ID = dihedral type (1-N)
-  coeffs = list of coeffs (see class 2 section of <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>)
-</pre>
-<hr class="docutils" />
-<p><em>Improper Coeffs</em> section:</p>
-<ul class="simple">
-<li>one line per improper type</li>
-<li>line syntax: ID coeffs</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>ID = improper type (1-N)
-  coeffs = list of coeffs
-</pre></div>
-</div>
-<ul class="simple">
-<li>example:</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>2 20 0.0548311
-</pre></div>
-</div>
-<p>The number and meaning of the coefficients are specific to the defined
-improper style.  See the <a class="reference internal" href="improper_style.html"><em>improper_style</em></a> and
-<a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a> commands for details.
+LAMMPS normalizes each atom's quaternion in case (a,b,c) is not
+specified as a unit vector.
+</P>
+<P>The <I>Ellipsoids</I> section must appear after the <I>Atoms</I> section.
+</P>
+<HR>
+
+<P><I>EndBondTorsion Coeffs</I> section:
+</P>
+<UL><LI>one line per dihedral type 
+
+<LI>line syntax: ID coeffs 
+
+<PRE>  ID = dihedral type (1-N)
+  coeffs = list of coeffs (see class 2 section of <A HREF = "dihedral_coeff.html">dihedral_coeff</A>) 
+</PRE>
+
+</UL>
+<HR>
+
+<P><I>Improper Coeffs</I> section:
+</P>
+<UL><LI>one line per improper type 
+
+<LI>line syntax: ID coeffs 
+
+<PRE>  ID = improper type (1-N)
+  coeffs = list of coeffs 
+</PRE>
+<LI>example: 
+
+<PRE>  2 20 0.0548311 
+</PRE>
+
+</UL>
+<P>The number and meaning of the coefficients are specific to the defined
+improper style.  See the <A HREF = "improper_style.html">improper_style</A> and
+<A HREF = "improper_coeff.html">improper_coeff</A> commands for details.
 Coefficients can also be set via the
-<a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a> command in the input script.</p>
-<hr class="docutils" />
-<p><em>Impropers</em> section:</p>
-<ul class="simple">
-<li>one line per improper</li>
-<li>line syntax: ID type atom1 atom2 atom3 atom4</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>ID = number of improper (1-Nimpropers)
+<A HREF = "improper_coeff.html">improper_coeff</A> command in the input script.
+</P>
+<HR>
+
+<P><I>Impropers</I> section:
+</P>
+<UL><LI>one line per improper 
+
+<LI>line syntax: ID type atom1 atom2 atom3 atom4 
+
+<PRE>  ID = number of improper (1-Nimpropers)
   type = improper type (1-Nimpropertype)
-  atom1,atom2,atom3,atom4 = IDs of 1st,2nd,3rd,4th atoms in improper
-</pre></div>
-</div>
-<ul class="simple">
-<li>example:</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>12 3 17 29 13 100
-</pre></div>
-</div>
-<p>The ordering of the 4 atoms determines the definition of the improper
-angle used in the formula for each <a class="reference internal" href="improper_style.html"><em>improper style</em></a>.  See the doc pages for individual styles
-for details.</p>
-<p>The <em>Impropers</em> section must appear after the <em>Atoms</em> section.  All
-values in this section must be integers (1, not 1.0).</p>
-<hr class="docutils" />
-<p><em>Lines</em> section:</p>
-<ul class="simple">
-<li>one line per line segment</li>
-<li>line syntax: atom-ID x1 y1 x2 y2</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>atom-ID = ID of atom which is a line segment
+  atom1,atom2,atom3,atom4 = IDs of 1st,2nd,3rd,4th atoms in improper 
+</PRE>
+<LI>example: 
+
+<PRE>  12 3 17 29 13 100 
+</PRE>
+
+</UL>
+<P>The ordering of the 4 atoms determines the definition of the improper
+angle used in the formula for each <A HREF = "improper_style.html">improper
+style</A>.  See the doc pages for individual styles
+for details.
+</P>
+<P>The <I>Impropers</I> section must appear after the <I>Atoms</I> section.  All
+values in this section must be integers (1, not 1.0).
+</P>
+<HR>
+
+<P><I>Lines</I> section:
+</P>
+<UL><LI>one line per line segment 
+
+<LI>line syntax: atom-ID x1 y1 x2 y2 
+
+<PRE>  atom-ID = ID of atom which is a line segment
   x1,y1 = 1st end point
-  x2,y2 = 2nd end point
-</pre></div>
-</div>
-<ul class="simple">
-<li>example:</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>12 1.0 0.0 2.0 0.0
-</pre></div>
-</div>
-<p>The <em>Lines</em> section must appear if <a class="reference internal" href="atom_style.html"><em>atom_style line</em></a>
-is used and any atoms are listed in the <em>Atoms</em> section with a
+  x2,y2 = 2nd end point 
+</PRE>
+<LI>example: 
+
+<PRE>  12 1.0 0.0 2.0 0.0 
+</PRE>
+
+</UL>
+<P>The <I>Lines</I> section must appear if <A HREF = "atom_style.html">atom_style line</A>
+is used and any atoms are listed in the <I>Atoms</I> section with a
 lineflag = 1.  The number of lines should be specified in the header
-section via the &#8220;lines&#8221; keyword.</p>
-<p>The 2 end points are the end points of the line segment.  The ordering
+section via the "lines" keyword.
+</P>
+<P>The 2 end points are the end points of the line segment.  The ordering
 of the 2 points should be such that using a right-hand rule to cross
 the line segment with a unit vector in the +z direction, gives an
-&#8220;outward&#8221; normal vector perpendicular to the line segment.
+"outward" normal vector perpendicular to the line segment.
 I.e. normal = (c2-c1) x (0,0,1).  This orientation may be important
-for defining some interactions.</p>
-<p>The <em>Lines</em> section must appear after the <em>Atoms</em> section.</p>
-<hr class="docutils" />
-<p><em>Masses</em> section:</p>
-<ul class="simple">
-<li>one line per atom type</li>
-<li>line syntax: ID mass</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>ID = atom type (1-N)
-  mass = mass value
-</pre></div>
-</div>
-<ul class="simple">
-<li>example:</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>3 1.01
-</pre></div>
-</div>
-<p>This defines the mass of each atom type.  This can also be set via the
-<a class="reference internal" href="mass.html"><em>mass</em></a> command in the input script.  This section cannot be
+for defining some interactions.
+</P>
+<P>The <I>Lines</I> section must appear after the <I>Atoms</I> section.
+</P>
+<HR>
+
+<P><I>Masses</I> section:
+</P>
+<UL><LI>one line per atom type 
+
+<LI>line syntax: ID mass 
+
+<PRE>  ID = atom type (1-N)
+  mass = mass value 
+</PRE>
+<LI>example: 
+
+<PRE>  3 1.01 
+</PRE>
+
+</UL>
+<P>This defines the mass of each atom type.  This can also be set via the
+<A HREF = "mass.html">mass</A> command in the input script.  This section cannot be
 used for atom styles that define a mass for individual atoms -
-e.g. <a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a>.</p>
-<hr class="docutils" />
-<p><em>MiddleBondTorsion Coeffs</em> section:</p>
-<ul class="simple">
-<li>one line per dihedral type</li>
-<li>line syntax: ID coeffs</li>
-</ul>
-<pre class="literal-block">
-ID = dihedral type (1-N)
-  coeffs = list of coeffs (see class 2 section of <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>)
-</pre>
-<hr class="docutils" />
-<p><em>Pair Coeffs</em> section:</p>
-<ul class="simple">
-<li>one line per atom type</li>
-<li>line syntax: ID coeffs</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>ID = atom type (1-N)
-  coeffs = list of coeffs
-</pre></div>
-</div>
-<ul class="simple">
-<li>example:</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>3 0.022 2.35197 0.022 2.35197
-</pre></div>
-</div>
-<p>The number and meaning of the coefficients are specific to the defined
-pair style.  See the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> and
-<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> commands for details.  Since pair
+e.g. <A HREF = "atom_style.html">atom_style sphere</A>.
+</P>
+<HR>
+
+<P><I>MiddleBondTorsion Coeffs</I> section:
+</P>
+<UL><LI>one line per dihedral type 
+
+<LI>line syntax: ID coeffs 
+
+<PRE>  ID = dihedral type (1-N)
+  coeffs = list of coeffs (see class 2 section of <A HREF = "dihedral_coeff.html">dihedral_coeff</A>) 
+</PRE>
+
+</UL>
+<HR>
+
+<P><I>Pair Coeffs</I> section:
+</P>
+<UL><LI>one line per atom type 
+
+<LI>line syntax: ID coeffs 
+
+<PRE>  ID = atom type (1-N)
+  coeffs = list of coeffs 
+</PRE>
+<LI>example: 
+
+<PRE>  3 0.022 2.35197 0.022 2.35197 
+</PRE>
+
+</UL>
+<P>The number and meaning of the coefficients are specific to the defined
+pair style.  See the <A HREF = "pair_style.html">pair_style</A> and
+<A HREF = "pair_coeff.html">pair_coeff</A> commands for details.  Since pair
 coefficients for types I != J are not specified, these will be
-generated automatically by the pair style&#8217;s mixing rule.  See the
-individual pair_style doc pages and the <a class="reference internal" href="pair_modify.html"><em>pair_modify mix</em></a> command for details.  Pair coefficients can also
-be set via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command in the input
-script.</p>
-<hr class="docutils" />
-<p><em>PairIJ Coeffs</em> section:</p>
-<ul class="simple">
-<li>one line per pair of atom types for all I,J with I &lt;= J</li>
-<li>line syntax: ID1 ID2 coeffs</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>ID1 = atom type I = 1-N
-  ID2 = atom type J = I-N, with I &lt;= J
-  coeffs = list of coeffs
-</pre></div>
-</div>
-<ul class="simple">
-<li>examples:</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>3 3 0.022 2.35197 0.022 2.35197
-  3 5 0.022 2.35197 0.022 2.35197
-</pre></div>
-</div>
-<p>This section must have N*(N+1)/2 lines where N = # of atom types.  The
+generated automatically by the pair style's mixing rule.  See the
+individual pair_style doc pages and the <A HREF = "pair_modify.html">pair_modify
+mix</A> command for details.  Pair coefficients can also
+be set via the <A HREF = "pair_coeff.html">pair_coeff</A> command in the input
+script.
+</P>
+<HR>
+
+<P><I>PairIJ Coeffs</I> section:
+</P>
+<UL><LI>one line per pair of atom types for all I,J with I <= J 
+
+<LI>line syntax: ID1 ID2 coeffs 
+
+<PRE>  ID1 = atom type I = 1-N
+  ID2 = atom type J = I-N, with I <= J
+  coeffs = list of coeffs 
+</PRE>
+<LI>examples: 
+
+<PRE>  3 3 0.022 2.35197 0.022 2.35197
+  3 5 0.022 2.35197 0.022 2.35197 
+</PRE>
+
+</UL>
+<P>This section must have N*(N+1)/2 lines where N = # of atom types.  The
 number and meaning of the coefficients are specific to the defined
-pair style.  See the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> and
-<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> commands for details.  Since pair
+pair style.  See the <A HREF = "pair_style.html">pair_style</A> and
+<A HREF = "pair_coeff.html">pair_coeff</A> commands for details.  Since pair
 coefficients for types I != J are all specified, these values will
 turn off the default mixing rule defined by the pair style.  See the
-individual pair_style doc pages and the <a class="reference internal" href="pair_modify.html"><em>pair_modify mix</em></a> command for details.  Pair coefficients can also
-be set via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command in the input
-script.</p>
-<hr class="docutils" />
-<p><em>Triangles</em> section:</p>
-<ul class="simple">
-<li>one line per triangle</li>
-<li>line syntax: atom-ID x1 y1 x2 y2</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>atom-ID = ID of atom which is a line segment
+individual pair_style doc pages and the <A HREF = "pair_modify.html">pair_modify
+mix</A> command for details.  Pair coefficients can also
+be set via the <A HREF = "pair_coeff.html">pair_coeff</A> command in the input
+script.
+</P>
+<HR>
+
+<P><I>Triangles</I> section:
+</P>
+<UL><LI>one line per triangle 
+
+<LI>line syntax: atom-ID x1 y1 x2 y2 
+
+<PRE>  atom-ID = ID of atom which is a line segment
   x1,y1,z1 = 1st corner point
   x2,y2,z2 = 2nd corner point
-  x3,y3,z3 = 3rd corner point
-</pre></div>
-</div>
-<ul class="simple">
-<li>example:</li>
-</ul>
-<div class="highlight-python"><div class="highlight"><pre>12 0.0 0.0 0.0 2.0 0.0 1.0 0.0 2.0 1.0
-</pre></div>
-</div>
-<p>The <em>Triangles</em> section must appear if <a class="reference internal" href="atom_style.html"><em>atom_style tri</em></a> is used and any atoms are listed in the <em>Atoms</em>
+  x3,y3,z3 = 3rd corner point 
+</PRE>
+<LI>example: 
+
+<PRE>  12 0.0 0.0 0.0 2.0 0.0 1.0 0.0 2.0 1.0 
+</PRE>
+
+</UL>
+<P>The <I>Triangles</I> section must appear if <A HREF = "atom_style.html">atom_style
+tri</A> is used and any atoms are listed in the <I>Atoms</I>
 section with a triangleflag = 1.  The number of lines should be
-specified in the header section via the &#8220;triangles&#8221; keyword.</p>
-<p>The 3 corner points are the corner points of the triangle.  The
+specified in the header section via the "triangles" keyword.
+</P>
+<P>The 3 corner points are the corner points of the triangle.  The
 ordering of the 3 points should be such that using a right-hand rule
-to go from point1 to point2 to point3 gives an &#8220;outward&#8221; normal vector
+to go from point1 to point2 to point3 gives an "outward" normal vector
 to the face of the triangle.  I.e. normal = (c2-c1) x (c3-c1).  This
-orientation may be important for defining some interactions.</p>
-<p>The <em>Triangles</em> section must appear after the <em>Atoms</em> section.</p>
-<hr class="docutils" />
-<p><em>Velocities</em> section:</p>
-<ul class="simple">
-<li>one line per atom</li>
-<li>line syntax: depends on atom style</li>
-</ul>
-<table border="1" class="docutils">
-<colgroup>
-<col width="42%" />
-<col width="58%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>all styles except those listed</td>
-<td>atom-ID vx vy vz</td>
-</tr>
-<tr class="row-even"><td>electron</td>
-<td>atom-ID vx vy vz ervel</td>
-</tr>
-<tr class="row-odd"><td>ellipsoid</td>
-<td>atom-ID vx vy vz lx ly lz</td>
-</tr>
-<tr class="row-even"><td>sphere</td>
-<td>atom-ID vx vy vz wx wy wz</td>
-</tr>
-<tr class="row-odd"><td>hybrid</td>
-<td>atom-ID vx vy vz sub-style1 sub-style2 ...</td>
-</tr>
-</tbody>
-</table>
-<p>where the keywords have these meanings:</p>
-<p>vx,vy,vz = translational velocity of atom
+orientation may be important for defining some interactions.
+</P>
+<P>The <I>Triangles</I> section must appear after the <I>Atoms</I> section.
+</P>
+<HR>
+
+<P><I>Velocities</I> section:
+</P>
+<UL><LI>one line per atom
+<LI>line syntax: depends on atom style 
+</UL>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >all styles except those listed</TD><TD > atom-ID vx vy vz</TD></TR>
+<TR><TD >electron</TD><TD > atom-ID vx vy vz ervel</TD></TR>
+<TR><TD >ellipsoid</TD><TD > atom-ID vx vy vz lx ly lz</TD></TR>
+<TR><TD >sphere</TD><TD > atom-ID vx vy vz wx wy wz</TD></TR>
+<TR><TD >hybrid</TD><TD > atom-ID vx vy vz sub-style1 sub-style2 ... 
+</TD></TR></TABLE></DIV>
+
+<P>where the keywords have these meanings:
+</P>
+<P>vx,vy,vz = translational velocity of atom
 lx,ly,lz = angular momentum of aspherical atom
 wx,wy,wz = angular velocity of spherical atom
-ervel = electron radial velocity (0 for fixed-core):ul</p>
-<p>The velocity lines can appear in any order.  This section can only be
-used after an <em>Atoms</em> section.  This is because the <em>Atoms</em> section
+ervel = electron radial velocity (0 for fixed-core):ul
+</P>
+<P>The velocity lines can appear in any order.  This section can only be
+used after an <I>Atoms</I> section.  This is because the <I>Atoms</I> section
 must have assigned a unique atom ID to each atom so that velocities
-can be assigned to them.</p>
-<p>Vx, vy, vz, and ervel are in <a class="reference internal" href="units.html"><em>units</em></a> of velocity.  Lx, ly,
+can be assigned to them.
+</P>
+<P>Vx, vy, vz, and ervel are in <A HREF = "units.html">units</A> of velocity.  Lx, ly,
 lz are in units of angular momentum (distance-velocity-mass).  Wx, Wy,
-Wz are in units of angular velocity (radians/time).</p>
-<p>For atom_style hybrid, following the 4 initial values (ID,vx,vy,vz),
+Wz are in units of angular velocity (radians/time).
+</P>
+<P>For atom_style hybrid, following the 4 initial values (ID,vx,vy,vz),
 specific values for each sub-style must be listed.  The order of the
 sub-styles is the same as they were listed in the
-<a class="reference internal" href="atom_style.html"><em>atom_style</em></a> command.  The sub-style specific values
+<A HREF = "atom_style.html">atom_style</A> command.  The sub-style specific values
 are those that are not the 5 standard ones (ID,vx,vy,vz).  For
-example, for the &#8220;sphere&#8221; sub-style, &#8220;wx&#8221;, &#8220;wy&#8221;, &#8220;wz&#8221; values would
+example, for the "sphere" sub-style, "wx", "wy", "wz" values would
 appear.  These are listed in the same order they appear as listed
-above.  Thus if</p>
-<div class="highlight-python"><div class="highlight"><pre>atom_style hybrid electron sphere
-</pre></div>
-</div>
-<p>were used in the input script, each velocity line would have these
-fields:</p>
-<div class="highlight-python"><div class="highlight"><pre>atom-ID vx vy vz ervel wx wy wz
-</pre></div>
-</div>
-<p>Translational velocities can also be set by the
-<a class="reference internal" href="velocity.html"><em>velocity</em></a> command in the input script.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>To read gzipped data files, you must compile LAMMPS with the
--DLAMMPS_GZIP option - see the <a class="reference internal" href="Section_start.html#start-2"><span>Making LAMMPS</span></a> section of the documentation.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="read_dump.html"><em>read_dump</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>,
-<a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>, <a class="reference internal" href="write_data.html"><em>write_data</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The default for all the <em>extra</em> keywords is 0.</p>
-</div>
-</div>
+above.  Thus if
+</P>
+<PRE>atom_style hybrid electron sphere 
+</PRE>
+<P>were used in the input script, each velocity line would have these
+fields:
+</P>
+<PRE>atom-ID vx vy vz ervel wx wy wz 
+</PRE>
+<P>Translational velocities can also be set by the
+<A HREF = "velocity.html">velocity</A> command in the input script.
+</P>
+<HR>
 
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\ No newline at end of file
+<P><B>Restrictions:</B>
+</P>
+<P>To read gzipped data files, you must compile LAMMPS with the
+-DLAMMPS_GZIP option - see the <A HREF = "Section_start.html#start_2">Making
+LAMMPS</A> section of the documentation.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "read_dump.html">read_dump</A>, <A HREF = "read_restart.html">read_restart</A>,
+<A HREF = "create_atoms.html">create_atoms</A>, <A HREF = "write_data.html">write_data</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The default for all the <I>extra</I> keywords is 0.
+</P>
+</HTML>
diff --git a/doc/read_dump.html b/doc/read_dump.html
index e986e9e9f9..3f1a8b124c 100644
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+++ b/doc/read_dump.html
@@ -1,351 +1,268 @@
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-            
-  <div class="section" id="read-dump-command">
-<span id="index-0"></span><h1>read_dump command<a class="headerlink" href="#read-dump-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>read_dump file Nstep field1 field2 ... keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>file = name of dump file to read</li>
-<li>Nstep = snapshot timestep to read from file</li>
-<li>one or more fields may be appended</li>
-</ul>
-<pre class="literal-block">
-field = <em>x</em> or <em>y</em> or <em>z</em> or <em>vx</em> or <em>vy</em> or <em>vz</em> or <em>q</em> or <em>ix</em> or <em>iy</em> or <em>iz</em>
-  <em>x</em>,*y*,*z* = atom coordinates
-  <em>vx</em>,*vy*,*vz* = velocity components
-  <em>q</em> = charge
-  <em>ix</em>,*iy*,*iz* = image flags in each dimension
-</pre>
-<ul class="simple">
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>box</em> or <em>replace</em> or <em>purge</em> or <em>trim</em> or <em>add</em> or <em>label</em> or <em>scaled</em> or <em>wrapped</em> or <em>format</em></li>
-</ul>
-<pre class="literal-block">
-<em>box</em> value = <em>yes</em> or <em>no</em> = replace simulation box with dump box
-  <em>replace</em> value = <em>yes</em> or <em>no</em> = overwrite atoms with dump atoms
-  <em>purge</em> value = <em>yes</em> or <em>no</em> = delete all atoms before adding dump atoms
-  <em>trim</em> value = <em>yes</em> or <em>no</em> = trim atoms not in dump snapshot
-  <em>add</em> value = <em>yes</em> or <em>no</em> = add new dump atoms to system
-  <em>label</em> value = field column
-    field = one of the listed fields or <em>id</em> or <em>type</em>
+
+
+<HR>
+
+<H3>read_dump command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>read_dump file Nstep field1 field2 ... keyword values ... 
+</PRE>
+<UL><LI>file = name of dump file to read 
+
+<LI>Nstep = snapshot timestep to read from file 
+
+<LI>one or more fields may be appended 
+
+<PRE>field = <I>x</I> or <I>y</I> or <I>z</I> or <I>vx</I> or <I>vy</I> or <I>vz</I> or <I>q</I> or <I>ix</I> or <I>iy</I> or <I>iz</I>
+  <I>x</I>,<I>y</I>,<I>z</I> = atom coordinates
+  <I>vx</I>,<I>vy</I>,<I>vz</I> = velocity components
+  <I>q</I> = charge
+  <I>ix</I>,<I>iy</I>,<I>iz</I> = image flags in each dimension 
+</PRE>
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>box</I> or <I>replace</I> or <I>purge</I> or <I>trim</I> or <I>add</I> or <I>label</I> or <I>scaled</I> or <I>wrapped</I> or <I>format</I> 
+
+<PRE>  <I>box</I> value = <I>yes</I> or <I>no</I> = replace simulation box with dump box
+  <I>replace</I> value = <I>yes</I> or <I>no</I> = overwrite atoms with dump atoms
+  <I>purge</I> value = <I>yes</I> or <I>no</I> = delete all atoms before adding dump atoms
+  <I>trim</I> value = <I>yes</I> or <I>no</I> = trim atoms not in dump snapshot
+  <I>add</I> value = <I>yes</I> or <I>no</I> = add new dump atoms to system
+  <I>label</I> value = field column
+    field = one of the listed fields or <I>id</I> or <I>type</I>
     column = label on corresponding column in dump file
-  <em>scaled</em> value = <em>yes</em> or <em>no</em> = coords in dump file are scaled/unscaled
-  <em>wrapped</em> value = <em>yes</em> or <em>no</em> = coords in dump file are wrapped/unwrapped
-  <em>format</em> values = format of dump file, must be last keyword if used
-    <em>native</em> = native LAMMPS dump file
-    <em>xyz</em> = XYZ file
-    <em>molfile</em> style path = VMD molfile plugin interface
-      style = <em>dcd</em> or <em>xyz</em> or others supported by molfile plugins
-      path = optional path for location of molfile plugins
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>read_dump dump.file 5000 x y z
+  <I>scaled</I> value = <I>yes</I> or <I>no</I> = coords in dump file are scaled/unscaled
+  <I>wrapped</I> value = <I>yes</I> or <I>no</I> = coords in dump file are wrapped/unwrapped
+  <I>format</I> values = format of dump file, must be last keyword if used
+    <I>native</I> = native LAMMPS dump file
+    <I>xyz</I> = XYZ file
+    <I>molfile</I> style path = VMD molfile plugin interface
+      style = <I>dcd</I> or <I>xyz</I> or others supported by molfile plugins
+      path = optional path for location of molfile plugins 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>read_dump dump.file 5000 x y z
 read_dump dump.xyz 5 x y z box no format xyz
-read_dump dump.xyz 10 x y z box no format molfile xyz &quot;../plugins&quot;
+read_dump dump.xyz 10 x y z box no format molfile xyz "../plugins"
 read_dump dump.dcd 0 x y z box yes format molfile dcd
 read_dump dump.file 1000 x y z vx vy vz box yes format molfile lammpstrj /usr/local/lib/vmd/plugins/LINUXAMD64/plugins/molfile
 read_dump dump.file 5000 x y vx vy trim yes
-read_dump ../run7/dump.file.gz 10000 x y z box yes
+read_dump ../run7/dump.file.gz 10000 x y z box yes 
 read_dump dump.xyz 10 x y z box no format molfile xyz ../plugins
 read_dump dump.dcd 0 x y z format molfile dcd
-read_dump dump.file 1000 x y z vx vy vz format molfile lammpstrj /usr/local/lib/vmd/plugins/LINUXAMD64/plugins/molfile
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Read atom information from a dump file to overwrite the current atom
+read_dump dump.file 1000 x y z vx vy vz format molfile lammpstrj /usr/local/lib/vmd/plugins/LINUXAMD64/plugins/molfile 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Read atom information from a dump file to overwrite the current atom
 coordinates, and optionally the atom velocities and image flags and
 the simluation box dimensions.  This is useful for restarting a run
 from a particular snapshot in a dump file.  See the
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> and <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+<A HREF = "read_restart.html">read_restart</A> and <A HREF = "read_data.html">read_data</A>
 commands for alternative methods to do this.  Also see the
-<a class="reference internal" href="rerun.html"><em>rerun</em></a> command for a means of reading multiple snapshots
-from a dump file.</p>
-<p>Note that a simulation box must already be defined before using the
+<A HREF = "rerun.html">rerun</A> command for a means of reading multiple snapshots
+from a dump file.
+</P>
+<P>Note that a simulation box must already be defined before using the
 read_dump command.  This can be done by the
-<a class="reference internal" href="create_box.html"><em>create_box</em></a>, <a class="reference internal" href="read_data.html"><em>read_data</em></a>, or
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands.  The read_dump command can
-reset the simulation box dimensions, as explained below.</p>
-<p>Also note that reading per-atom information from a dump snapshot is
+<A HREF = "create_box.html">create_box</A>, <A HREF = "read_data.html">read_data</A>, or
+<A HREF = "read_restart.html">read_restart</A> commands.  The read_dump command can
+reset the simulation box dimensions, as explained below.
+</P>
+<P>Also note that reading per-atom information from a dump snapshot is
 limited to the atom coordinates, velocities and image flags, as
 explained below.  Other atom properties, which may be necessary to run
 a valid simulation, such as atom charge, or bond topology information
 for a molecular system, are not read from (or even contained in) dump
 files.  Thus this auxiliary information should be defined in the usual
-way, e.g. in a data file read in by a <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-command, before using the read_dump command, or by the <a class="reference internal" href="set.html"><em>set</em></a>
-command, after the dump snapshot is read.</p>
-<hr class="docutils" />
-<p>If the dump filename specified as <em>file</em> ends with &#8221;.gz&#8221;, the dump
+way, e.g. in a data file read in by a <A HREF = "read_data.html">read_data</A>
+command, before using the read_dump command, or by the <A HREF = "set.html">set</A>
+command, after the dump snapshot is read.
+</P>
+<HR>
+
+<P>If the dump filename specified as <I>file</I> ends with ".gz", the dump
 file is read in gzipped format.  You cannot (yet) read a dump file
-that was written in binary format with a &#8221;.bin&#8221; suffix, or to multiple
-files via the &#8220;%&#8221; option in the dump file name.  See the
-<a class="reference internal" href="dump.html"><em>dump</em></a> command for details.</p>
-<p>The format of the dump file is selected through the <em>format</em> keyword.
+that was written in binary format with a ".bin" suffix, or to multiple
+files via the "%" option in the dump file name.  See the
+<A HREF = "dump.html">dump</A> command for details.
+</P>
+<P>The format of the dump file is selected through the <I>format</I> keyword.
 If specified, it must be the last keyword used, since all remaining
-arguments are passed on to the dump reader.  The <em>native</em> format is
-for native LAMMPS dump files, written with a <a class="reference internal" href="dump.html"><em>dump atom</em></a> or
-<a class="reference internal" href="dump.html"><em>dump custom</em></a> command.  The <em>xyz</em> format is for generic XYZ
-formatted dump files.  These formats take no additional values.</p>
-<p>The <em>molfile</em> format supports reading data through using the <a class="reference external" href="vmd">VMD</a>
+arguments are passed on to the dump reader.  The <I>native</I> format is
+for native LAMMPS dump files, written with a <A HREF = "dump.html">dump atom</A> or
+<A HREF = "dump.html">dump custom</A> command.  The <I>xyz</I> format is for generic XYZ
+formatted dump files.  These formats take no additional values.
+</P>
+<P>The <I>molfile</I> format supports reading data through using the <A HREF = "vmd">VMD</A>
 molfile plugin interface. This dump reader format is only available,
 if the USER-MOLFILE package has been installed when compiling
-LAMMPS.</p>
-<p>The <em>molfile</em> format takes one or two additional values.  The <em>style</em>
+LAMMPS.
+</P>
+<P>The <I>molfile</I> format takes one or two additional values.  The <I>style</I>
 value determines the file format to be used and can be any format that
 the molfile plugins support, such as DCD or XYZ.  Note that DCD dump
-files can be written by LAMMPS via the <a class="reference internal" href="dump.html"><em>dump dcd</em></a> command.
-The <em>path</em> value specifies a list of directories which LAMMPS will
-search for the molfile plugins appropriate to the specified <em>style</em>.
-The syntax of the <em>path</em> value is like other search paths: it can
+files can be written by LAMMPS via the <A HREF = "dump.html">dump dcd</A> command.
+The <I>path</I> value specifies a list of directories which LAMMPS will
+search for the molfile plugins appropriate to the specified <I>style</I>.
+The syntax of the <I>path</I> value is like other search paths: it can
 contain multiple directories separated by a colon (or semi-colon on
-windows).  The <em>path</em> keyword is optional and defaults to &#8221;.&#8221;,
-i.e. the current directory.</p>
-<p>Support for other dump format readers may be added in the future.</p>
-<hr class="docutils" />
-<p>Global information is first read from the dump file, namely timestep
-and box information.</p>
-<p>The dump file is scanned for a snapshot with a time stamp that matches
-the specified <em>Nstep</em>.  This means the LAMMPS timestep the dump file
-snapshot was written on for the <em>native</em> format.  Note that the <em>xyz</em>
-and <em>molfile</em> formats do not store the timestep.  For these formats,
+windows).  The <I>path</I> keyword is optional and defaults to ".",
+i.e. the current directory.
+</P>
+<P>Support for other dump format readers may be added in the future.
+</P>
+<HR>
+
+<P>Global information is first read from the dump file, namely timestep
+and box information.
+</P>
+<P>The dump file is scanned for a snapshot with a time stamp that matches
+the specified <I>Nstep</I>.  This means the LAMMPS timestep the dump file
+snapshot was written on for the <I>native</I> format.  Note that the <I>xyz</I>
+and <I>molfile</I> formats do not store the timestep.  For these formats,
 timesteps are numbered logically, in a sequential manner, starting
-from 0.  Thus to access the 10th snapshot in an <em>xyz</em> or <em>mofile</em>
-formatted dump file, use <em>Nstep</em> = 9.</p>
-<p>The dimensions of the simulation box for the selected snapshot are
-also read; see the <em>box</em> keyword discussion below.  For the <em>native</em>
+from 0.  Thus to access the 10th snapshot in an <I>xyz</I> or <I>mofile</I>
+formatted dump file, use <I>Nstep</I> = 9.
+</P>
+<P>The dimensions of the simulation box for the selected snapshot are
+also read; see the <I>box</I> keyword discussion below.  For the <I>native</I>
 format, an error is generated if the snapshot is for a triclinic box
 and the current simulation box is orthogonal or vice versa.  A warning
 will be generated if the snapshot box boundary conditions (periodic,
 shrink-wrapped, etc) do not match the current simulation boundary
 conditions, but the boundary condition information in the snapshot is
-otherwise ignored.  See the &#8220;boundary&#8221; command for more details.</p>
-<p>For the <em>xyz</em> format, no information about the box is available, so
-you must set the <em>box</em> flag to <em>no</em>.  See details below.</p>
-<p>For the <em>molfile</em> format, reading simulation box information is
+otherwise ignored.  See the "boundary" command for more details.
+</P>
+<P>For the <I>xyz</I> format, no information about the box is available, so
+you must set the <I>box</I> flag to <I>no</I>.  See details below.
+</P>
+<P>For the <I>molfile</I> format, reading simulation box information is
 typically supported, but the location of the simulation box origin is
 lost and no explicit information about periodicity or
 orthogonal/triclinic box shape is available.  The USER-MOLFILE package
 makes a best effort to guess based on heuristics, but this may not
-always work perfectly.</p>
-<hr class="docutils" />
-<p>Per-atom information from the dump file snapshot is then read from the
-dump file snapshot.  This corresponds to the specified <em>fields</em> listed
+always work perfectly.
+</P>
+<HR>
+
+<P>Per-atom information from the dump file snapshot is then read from the
+dump file snapshot.  This corresponds to the specified <I>fields</I> listed
 in the read_dump command.  It is an error to specify a z-dimension
-field, namely <em>z</em>, <em>vz</em>, or <em>iz</em>, for a 2d simulation.</p>
-<p>For dump files in <em>native</em> format, each column of per-atom data has a
+field, namely <I>z</I>, <I>vz</I>, or <I>iz</I>, for a 2d simulation.
+</P>
+<P>For dump files in <I>native</I> format, each column of per-atom data has a
 text label listed in the file.  A matching label for each field must
-appear, e.g. the label &#8220;vy&#8221; for the field <em>vy</em>.  For the <em>x</em>, <em>y</em>, <em>z</em>
-fields any of the following labels are considered a match:</p>
-<pre class="literal-block">
-x, xs, xu, xsu for field <em>x</em>
-y, ys, yu, ysu for field <em>y</em>
-z, zs, zu, zsu for field <em>z</em>
-</pre>
-<p>The meaning of xs (scaled), xu (unwrapped), and xsu (scaled and
-unwrapped) is explained on the <a class="reference internal" href="dump.html"><em>dump</em></a> command doc page.
+appear, e.g. the label "vy" for the field <I>vy</I>.  For the <I>x</I>, <I>y</I>, <I>z</I>
+fields any of the following labels are considered a match:
+</P>
+<PRE>x, xs, xu, xsu for field <I>x</I>
+y, ys, yu, ysu for field <I>y</I>
+z, zs, zu, zsu for field <I>z</I> 
+</PRE>
+<P>The meaning of xs (scaled), xu (unwrapped), and xsu (scaled and
+unwrapped) is explained on the <A HREF = "dump.html">dump</A> command doc page.
 These labels are searched for in the list of column labels in the dump
-file, in order, until a match is found.</p>
-<p>The dump file must also contain atom IDs, with a column label of &#8220;id&#8221;.</p>
-<p>If the <em>add</em> keyword is specified with a value of <em>yes</em>, as discussed
+file, in order, until a match is found.
+</P>
+<P>The dump file must also contain atom IDs, with a column label of "id".
+</P>
+<P>If the <I>add</I> keyword is specified with a value of <I>yes</I>, as discussed
 below, the dump file must contain atom types, with a column label of
-&#8220;type&#8221;.</p>
-<p>If a column label you want to read from the dump file is not a match
-to a specified field, the <em>label</em> keyword can be used to specify the
+"type".
+</P>
+<P>If a column label you want to read from the dump file is not a match
+to a specified field, the <I>label</I> keyword can be used to specify the
 specific column label from the dump file to associate with that field.
 An example is if a time-averaged coordinate is written to the dump
-file via the <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a> command.  The column
-will then have a label corresponding to the fix-ID rather than &#8220;x&#8221; or
-&#8220;xs&#8221;.  The <em>label</em> keyword can also be used to specify new column
-labels for fields <em>id</em> and <em>type</em>.</p>
-<p>For dump files in <em>xyz</em> format, only the <em>x</em>, <em>y</em>, and <em>z</em> fields are
+file via the <A HREF = "fix_ave_atom.html">fix ave/atom</A> command.  The column
+will then have a label corresponding to the fix-ID rather than "x" or
+"xs".  The <I>label</I> keyword can also be used to specify new column
+labels for fields <I>id</I> and <I>type</I>.
+</P>
+<P>For dump files in <I>xyz</I> format, only the <I>x</I>, <I>y</I>, and <I>z</I> fields are
 supported.  The dump file does not store atom IDs, so these are
 assigned consecutively to the atoms as they appear in the dump file,
 starting from 1.  Thus you should insure that order of atoms is
 consistent from snapshot to snapshot in the the XYZ dump file.  See
-the <a class="reference internal" href="dump_modify.html"><em>dump_modify sort</em></a> command if the XYZ dump file
-was written by LAMMPS.</p>
-<p>For dump files in <em>molfile</em> format, the <em>x</em>, <em>y</em>, <em>z</em>, <em>vx</em>, <em>vy</em>, and
-<em>vz</em> fields can be specified.  However, not all molfile formats store
+the <A HREF = "dump_modify.html">dump_modify sort</A> command if the XYZ dump file
+was written by LAMMPS.
+</P>
+<P>For dump files in <I>molfile</I> format, the <I>x</I>, <I>y</I>, <I>z</I>, <I>vx</I>, <I>vy</I>, and
+<I>vz</I> fields can be specified.  However, not all molfile formats store
 velocities, or their respective plugins may not support reading of
 velocities.  The molfile dump files do not store atom IDs, so these
 are assigned consecutively to the atoms as they appear in the dump
 file, starting from 1.  Thus you should insure that order of atoms are
 consistent from snapshot to snapshot in the the molfile dump file.
-See the <a class="reference internal" href="dump_modify.html"><em>dump_modify sort</em></a> command if the dump file
-was written by LAMMPS.</p>
-<hr class="docutils" />
-<p>Information from the dump file snapshot is used to overwrite or
+See the <A HREF = "dump_modify.html">dump_modify sort</A> command if the dump file
+was written by LAMMPS.
+</P>
+<HR>
+
+<P>Information from the dump file snapshot is used to overwrite or
 replace properties of the current system.  There are various options
 for how this is done, determined by the specified fields and optional
-keywords.</p>
-<p>The timestep of the snapshot becomes the current timestep for the
-simulation.  See the <a class="reference internal" href="reset_timestep.html"><em>reset_timestep</em></a> command if
-you wish to change this after the dump snapshot is read.</p>
-<p>If the <em>box</em> keyword is specified with a <em>yes</em> value, then the current
+keywords.
+</P>
+<P>The timestep of the snapshot becomes the current timestep for the
+simulation.  See the <A HREF = "reset_timestep.html">reset_timestep</A> command if
+you wish to change this after the dump snapshot is read.
+</P>
+<P>If the <I>box</I> keyword is specified with a <I>yes</I> value, then the current
 simulation box dimensions are replaced by the dump snapshot box
-dimensions.  If the <em>box</em> keyword is specified with a <em>no</em> value, the
-current simulatoin box is unchanged.</p>
-<p>If the <em>purge</em> keyword is specified with a <em>yes</em> value, then all
+dimensions.  If the <I>box</I> keyword is specified with a <I>no</I> value, the
+current simulatoin box is unchanged.
+</P>
+<P>If the <I>purge</I> keyword is specified with a <I>yes</I> value, then all
 current atoms in the system are deleted before any of the operations
-invoked by the <em>replace</em>, <em>trim</em>, or <em>add</em> keywords take place.</p>
-<p>If the <em>replace</em> keyword is specified with a <em>yes</em> value, then atoms
+invoked by the <I>replace</I>, <I>trim</I>, or <I>add</I> keywords take place.
+</P>
+<P>If the <I>replace</I> keyword is specified with a <I>yes</I> value, then atoms
 with IDs that are in both the current system and the dump snapshot
-have their properties overwritten by field values.  If the <em>replace</em>
-keyword is specified with a <em>no</em> value, atoms with IDs that are in
-both the current system and the dump snapshot are not modified.</p>
-<p>If the <em>trim</em> keyword is specified with a <em>yes</em> value, then atoms with
+have their properties overwritten by field values.  If the <I>replace</I>
+keyword is specified with a <I>no</I> value, atoms with IDs that are in
+both the current system and the dump snapshot are not modified.
+</P>
+<P>If the <I>trim</I> keyword is specified with a <I>yes</I> value, then atoms with
 IDs that are in the current system but not in the dump snapshot are
-deleted.  These atoms are unaffected if the <em>trim</em> keyword is
-specified with a <em>no</em> value.</p>
-<p>If the <em>add</em> keyword is specified with a <em>yes</em> value, then atoms with
+deleted.  These atoms are unaffected if the <I>trim</I> keyword is
+specified with a <I>no</I> value.
+</P>
+<P>If the <I>add</I> keyword is specified with a <I>yes</I> value, then atoms with
 IDs that are in the dump snapshot, but not in the current system are
-added to the system.  These dump atoms are ignored if the <em>add</em>
-keyword is specified with a <em>no</em> value.</p>
-<p>Note that atoms added via the <em>add</em> keyword will have only the
-attributes read from the dump file due to the <em>field</em> arguments.  If
-<em>x</em> or <em>y</em> or <em>z</em> is not specified as a field, a value of 0.0 is used
+added to the system.  These dump atoms are ignored if the <I>add</I>
+keyword is specified with a <I>no</I> value.
+</P>
+<P>Note that atoms added via the <I>add</I> keyword will have only the
+attributes read from the dump file due to the <I>field</I> arguments.  If
+<I>x</I> or <I>y</I> or <I>z</I> is not specified as a field, a value of 0.0 is used
 for added atoms.  Added atoms must have an atom type, so this value
-must appear in the dump file.</p>
-<p>Any other attributes (e.g. charge or particle diameter for spherical
+must appear in the dump file.
+</P>
+<P>Any other attributes (e.g. charge or particle diameter for spherical
 particles) will be set to default values, the same as if the
-<a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command were used.</p>
-<p>Note that atom IDs are not preserved for new dump snapshot atoms added
-via the <em>add</em> keyword.  The procedure for assigning new atom IDS to
+<A HREF = "create_atoms.html">create_atoms</A> command were used.
+</P>
+<P>Note that atom IDs are not preserved for new dump snapshot atoms added
+via the <I>add</I> keyword.  The procedure for assigning new atom IDS to
 added atoms is the same as is described for the
-<a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command.</p>
-<hr class="docutils" />
-<p>Atom coordinates read from the dump file are first converted into
+<A HREF = "create_atoms.html">create_atoms</A> command.
+</P>
+<HR>
+
+<P>Atom coordinates read from the dump file are first converted into
 unscaled coordinates, relative to the box dimensions of the snapshot.
 These coordinates are then be assigned to an existing or new atom in
 the current simulation.  The coordinates will then be remapped to the
@@ -354,124 +271,66 @@ box.  If periodic boundary conditions apply, this means the atom will
 be remapped back into the simulation box if necessary.  If shrink-wrap
 boundary conditions apply, the new coordinates may change the
 simulation box dimensions.  If fixed boundary conditions apply, the
-atom will be lost if it is outside the simulation box.</p>
-<p>For <em>native</em> format dump files, the 3 xyz image flags for an atom in
+atom will be lost if it is outside the simulation box.
+</P>
+<P>For <I>native</I> format dump files, the 3 xyz image flags for an atom in
 the dump file are set to the corresponding values appearing in the
-dump file if the <em>ix</em>, <em>iy</em>, <em>iz</em> fields are specified.  If not
+dump file if the <I>ix</I>, <I>iy</I>, <I>iz</I> fields are specified.  If not
 specified, the image flags for replaced atoms are not changed and
 image flags for new atoms are set to default values.  If coordinates
-read from the dump file are in unwrapped format (e.g. <em>xu</em>) then the
+read from the dump file are in unwrapped format (e.g. <I>xu</I>) then the
 image flags for read-in atoms are also set to default values.  The
 remapping procedure described in the previous paragraph will then
 change images flags for all atoms (old and new) if periodic boundary
-conditions are applied to remap an atom back into the simulation box.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you get a warning about inconsistent image flags
+conditions are applied to remap an atom back into the simulation box.
+</P>
+<P>IMPORTANT NOTE: If you get a warning about inconsistent image flags
 after reading in a dump snapshot, it means one or more pairs of bonded
-atoms now have inconsistent image flags.  As discussed in <a class="reference internal" href="Section_errors.html"><em>Section errors</em></a> this may or may not cause problems for
+atoms now have inconsistent image flags.  As discussed in <A HREF = "Section_errors.html">Section
+errors</A> this may or may not cause problems for
 subsequent simulations, One way this can happen is if you read image
 flag fields from the dump file but do not also use the dump file box
-parameters.</p>
-</div>
-<p>LAMMPS knows how to compute unscaled and remapped coordinates for the
-snapshot column labels discussed above, e.g. <em>x</em>, <em>xs</em>, <em>xu</em>, <em>xsu</em>.
-If another column label is assigned to the <em>x</em> or <em>y</em> or <em>z</em> field via
-the <em>label</em> keyword, e.g. for coordinates output by the <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a> command, then LAMMPS needs to know whether
+parameters.
+</P>
+<P>LAMMPS knows how to compute unscaled and remapped coordinates for the
+snapshot column labels discussed above, e.g. <I>x</I>, <I>xs</I>, <I>xu</I>, <I>xsu</I>.
+If another column label is assigned to the <I>x</I> or <I>y</I> or <I>z</I> field via
+the <I>label</I> keyword, e.g. for coordinates output by the <A HREF = "fix_ave_atom.html">fix
+ave/atom</A> command, then LAMMPS needs to know whether
 the coordinate information in the dump file is scaled and/or wrapped.
-This can be set via the <em>scaled</em> and <em>wrapped</em> keywords.  Note that
-the value of the <em>scaled</em> and <em>wrapped</em> keywords is ignored for fields
-<em>x</em> or <em>y</em> or <em>z</em> if the <em>label</em> keyword is not used to assign a
-column label to that field.</p>
-<p>The scaled/unscaled and wrapped/unwrapped setting must be identical
-for any of the <em>x</em>, <em>y</em>, <em>z</em> fields that are specified.  Thus you
-cannot read <em>xs</em> and <em>yu</em> from the dump file.  Also, if the dump file
+This can be set via the <I>scaled</I> and <I>wrapped</I> keywords.  Note that
+the value of the <I>scaled</I> and <I>wrapped</I> keywords is ignored for fields
+<I>x</I> or <I>y</I> or <I>z</I> if the <I>label</I> keyword is not used to assign a
+column label to that field.
+</P>
+<P>The scaled/unscaled and wrapped/unwrapped setting must be identical
+for any of the <I>x</I>, <I>y</I>, <I>z</I> fields that are specified.  Thus you
+cannot read <I>xs</I> and <I>yu</I> from the dump file.  Also, if the dump file
 coordinates are scaled and the simulation box is triclinic, then all 3
-of the <em>x</em>, <em>y</em>, <em>z</em> fields must be specified, since they are all
-needed to generate absolute, unscaled coordinates.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>To read gzipped dump files, you must compile LAMMPS with the
--DLAMMPS_GZIP option - see the <a class="reference internal" href="Section_start.html#start-2"><span>Making LAMMPS</span></a> section of the documentation.</p>
-<p>The <em>molfile</em> dump file formats are part of the USER-MOLFILE package.
+of the <I>x</I>, <I>y</I>, <I>z</I> fields must be specified, since they are all
+needed to generate absolute, unscaled coordinates.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>To read gzipped dump files, you must compile LAMMPS with the
+-DLAMMPS_GZIP option - see the <A HREF = "Section_start.html#start_2">Making
+LAMMPS</A> section of the documentation.
+</P>
+<P>The <I>molfile</I> dump file formats are part of the USER-MOLFILE package.
 They are only enabled if LAMMPS was built with that packages.  See the
-<a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dump.html"><em>dump</em></a>, <a class="reference internal" href="dump_molfile.html"><em>dump molfile</em></a>,
-<a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>,
-<a class="reference internal" href="rerun.html"><em>rerun</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are box = yes, replace = yes, purge = no, trim =
-no, add = no, scaled = no, wrapped = yes, and format = native.</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
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+<A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dump.html">dump</A>, <A HREF = "dump_molfile.html">dump molfile</A>,
+<A HREF = "read_data.html">read_data</A>, <A HREF = "read_restart.html">read_restart</A>,
+<A HREF = "rerun.html">rerun</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are box = yes, replace = yes, purge = no, trim =
+no, add = no, scaled = no, wrapped = yes, and format = native.
+</P>
+</HTML>
diff --git a/doc/read_restart.html b/doc/read_restart.html
index 5b3bcb2a46..66afe6a1b6 100644
--- a/doc/read_restart.html
+++ b/doc/read_restart.html
@@ -1,154 +1,36 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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-            
-  <div class="section" id="read-restart-command">
-<span id="index-0"></span><h1>read_restart command<a class="headerlink" href="#read-restart-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>read_restart file flag
-</pre></div>
-</div>
-<ul class="simple">
-<li>file = name of binary restart file to read in</li>
-<li>flag = remap (optional)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>read_restart save.10000
+
+
+<HR>
+
+<H3>read_restart command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>read_restart file flag 
+</PRE>
+<UL><LI>file = name of binary restart file to read in
+<LI>flag = remap (optional) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>read_restart save.10000
 read_restart save.10000 remap
 read_restart restart.*
 read_restart restart.*.mpiio
-read_restart poly.*.% remap
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Read in a previously saved system configuration from a restart file.
+read_restart poly.*.% remap 
+</PRE>
+<PRE>
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Read in a previously saved system configuration from a restart file.
 This allows continuation of a previous run.  Details about what
 information is stored (and not stored) in a restart file is given
 below.  Basically this operation will re-create the simulation box
@@ -157,225 +39,185 @@ settings, at the point in time it was written to the restart file by a
 previous simluation.  The simulation box will be partitioned into a
 regular 3d grid of rectangular bricks, one per processor, based on the
 number of processors in the current simulation and the settings of the
-<a class="reference internal" href="processors.html"><em>processors</em></a> command.  The partitioning can later be
-changed by the <a class="reference internal" href="balance.html"><em>balance</em></a> or <a class="reference internal" href="fix_balance.html"><em>fix balance</em></a> commands.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Normally, restart files are written by the
-<a class="reference internal" href="restart.html"><em>restart</em></a> or <a class="reference internal" href="write_restart.html"><em>write_restart</em></a> commands
+<A HREF = "processors.html">processors</A> command.  The partitioning can later be
+changed by the <A HREF = "balance.html">balance</A> or <A HREF = "fix_balance.html">fix
+balance</A> commands.
+</P>
+<P>IMPORTANT NOTE: Normally, restart files are written by the
+<A HREF = "restart.html">restart</A> or <A HREF = "write_restart.html">write_restart</A> commands
 so that all atoms in the restart file are inside the simulation box.
 If this is not the case, the read_restart command will print an error
-that atoms were &#8220;lost&#8221; when the file is read.  This error should be
+that atoms were "lost" when the file is read.  This error should be
 reported to the LAMMPS developers so the invalid writing of the
 restart file can be fixed.  If you still wish to use the restart file,
-the optional <em>remap</em> flag can be appended to the read_restart command.
+the optional <I>remap</I> flag can be appended to the read_restart command.
 This should avoid the error, by explicitly remapping each atom back into
-the simulation box, updating image flags for the atom appropriately.</p>
-</div>
-<p>Restart files are saved in binary format to enable exact restarts,
+the simulation box, updating image flags for the atom appropriately.
+</P>
+<P>Restart files are saved in binary format to enable exact restarts,
 meaning that the trajectories of a restarted run will precisely match
-those produced by the original run had it continued on.</p>
-<p>Several things can prevent exact restarts due to round-off effects, in
+those produced by the original run had it continued on.
+</P>
+<P>Several things can prevent exact restarts due to round-off effects, in
 which case the trajectories in the 2 runs will slowly diverge.  These
 include running on a different number of processors or changing
-certain settings such as those set by the <a class="reference internal" href="newton.html"><em>newton</em></a> or
-<a class="reference internal" href="processors.html"><em>processors</em></a> commands.  LAMMPS will issue a warning in
-these cases.</p>
-<p>Certain fixes will not restart exactly, though they should provide
-statistically similar results.  These include <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>.</p>
-<p>Certain pair styles will not restart exactly, though they should
+certain settings such as those set by the <A HREF = "newton.html">newton</A> or
+<A HREF = "processors.html">processors</A> commands.  LAMMPS will issue a warning in
+these cases.
+</P>
+<P>Certain fixes will not restart exactly, though they should provide
+statistically similar results.  These include <A HREF = "fix_shake.html">fix
+shake</A> and <A HREF = "fix_langevin.html">fix langevin</A>.
+</P>
+<P>Certain pair styles will not restart exactly, though they should
 provide statistically similar results.  This is because the forces
 they compute depend on atom velocities, which are used at half-step
 values every timestep when forces are computed.  When a run restarts,
 forces are initially evaluated with a full-step velocity, which is
 different than if the run had continued.  These pair styles include
-<a class="reference internal" href="pair_gran.html"><em>granular pair styles</em></a>, <a class="reference internal" href="pair_dpd.html"><em>pair dpd</em></a>, and
-<a class="reference internal" href="pair_lubricate.html"><em>pair lubricate</em></a>.</p>
-<p>If a restarted run is immediately different than the run which
+<A HREF = "pair_gran.html">granular pair styles</A>, <A HREF = "pair_dpd.html">pair dpd</A>, and
+<A HREF = "pair_lubricate.html">pair lubricate</A>.
+</P>
+<P>If a restarted run is immediately different than the run which
 produced the restart file, it could be a LAMMPS bug, so consider
-<a class="reference internal" href="Section_errors.html#err-2"><span>reporting it</span></a> if you think the behavior is
-wrong.</p>
-<p>Because restart files are binary, they may not be portable to other
-machines.  In this case, you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-restart command-line switch</span></a> to convert a restart file to a data
-file.</p>
-<p>Similar to how restart files are written (see the
-<a class="reference internal" href="write_restart.html"><em>write_restart</em></a> and <a class="reference internal" href="restart.html"><em>restart</em></a>
+<A HREF = "Section_errors.html#err_2">reporting it</A> if you think the behavior is
+wrong.
+</P>
+<P>Because restart files are binary, they may not be portable to other
+machines.  In this case, you can use the <A HREF = "Section_start.html#start_7">-restart command-line
+switch</A> to convert a restart file to a data
+file.
+</P>
+<P>Similar to how restart files are written (see the
+<A HREF = "write_restart.html">write_restart</A> and <A HREF = "restart.html">restart</A>
 commands), the restart filename can contain two wild-card characters.
-If a &#8220;*&#8221; appears in the filename, the directory is searched for all
-filenames that match the pattern where &#8220;*&#8221; is replaced with a timestep
+If a "*" appears in the filename, the directory is searched for all
+filenames that match the pattern where "*" is replaced with a timestep
 value.  The file with the largest timestep value is read in.  Thus,
-this effectively means, read the latest restart file.  It&#8217;s useful if
+this effectively means, read the latest restart file.  It's useful if
 you want your script to continue a run from where it left off.  See
-the <a class="reference internal" href="run.html"><em>run</em></a> command and its &#8220;upto&#8221; option for how to specify
-the run command so it doesn&#8217;t need to be changed either.</p>
-<p>If a &#8220;%&#8221; character appears in the restart filename, LAMMPS expects a
-set of multiple files to exist.  The <a class="reference internal" href="restart.html"><em>restart</em></a> and
-<a class="reference internal" href="write_restart.html"><em>write_restart</em></a> commands explain how such sets are
-created.  Read_restart will first read a filename where &#8220;%&#8221; is
-replaced by &#8220;base&#8221;.  This file tells LAMMPS how many processors
+the <A HREF = "run.html">run</A> command and its "upto" option for how to specify
+the run command so it doesn't need to be changed either.
+</P>
+<P>If a "%" character appears in the restart filename, LAMMPS expects a
+set of multiple files to exist.  The <A HREF = "restart.html">restart</A> and
+<A HREF = "write_restart.html">write_restart</A> commands explain how such sets are
+created.  Read_restart will first read a filename where "%" is
+replaced by "base".  This file tells LAMMPS how many processors
 created the set and how many files are in it.  Read_restart then reads
 the additional files.  For example, if the restart file was specified
 as save.% when it was written, then read_restart reads the files
 save.base, save.0, save.1, ... save.P-1, where P is the number of
-processors that created the restart file.</p>
-<p>Note that P could be the total number of processors in the previous
-simulation, or some subset of those processors, if the <em>fileper</em> or
-<em>nfile</em> options were used when the restart file was written; see the
-<a class="reference internal" href="restart.html"><em>restart</em></a> and <a class="reference internal" href="write_restart.html"><em>write_restart</em></a> commands
+processors that created the restart file.
+</P>
+<P>Note that P could be the total number of processors in the previous
+simulation, or some subset of those processors, if the <I>fileper</I> or
+<I>nfile</I> options were used when the restart file was written; see the
+<A HREF = "restart.html">restart</A> and <A HREF = "write_restart.html">write_restart</A> commands
 for details.  The processors in the current LAMMPS simulation share
 the work of reading these files; each reads a roughly equal subset of
 the files.  The number of processors which created the set can be
 different the number of processors in the current LAMMPS simulation.
 This can be a fast mode of input on parallel machines that support
-parallel I/O.</p>
-<p>A restart file can also be read in parallel as one large binary file
+parallel I/O.
+</P>
+<P>A restart file can also be read in parallel as one large binary file
 via the MPI-IO library, assuming it was also written with MPI-IO.
 MPI-IO is part of the MPI standard for versions 2.0 and above.  Using
 MPI-IO requires two steps.  First, build LAMMPS with its MPIIO package
-installed, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>make yes-mpiio    # installs the MPIIO package
-make g++          # build LAMMPS for your platform
-</pre></div>
-</div>
-<p>Second, use a restart filename which contains &#8221;.mpiio&#8221;.  Note that it
-does not have to end in &#8221;.mpiio&#8221;, just contain those characters.
+installed, e.g.
+</P>
+<PRE>make yes-mpiio    # installs the MPIIO package
+make g++          # build LAMMPS for your platform 
+</PRE>
+<P>Second, use a restart filename which contains ".mpiio".  Note that it
+does not have to end in ".mpiio", just contain those characters.
 Unlike MPI-IO dump files, a particular restart file must be both
-written and read using MPI-IO.</p>
-<hr class="docutils" />
-<p>A restart file stores the following information about a simulation:
-units, atom style and atom style related settings (<em>id</em>, <em>map</em>,
-<em>sort</em>), communication settings (<em>mode</em>, <em>cutoff</em>, <em>vel</em>), timestep,
+written and read using MPI-IO.
+</P>
+<HR>
+
+<P>A restart file stores the following information about a simulation:
+units, atom style and atom style related settings (<I>id</I>, <I>map</I>,
+<I>sort</I>), communication settings (<I>mode</I>, <I>cutoff</I>, <I>vel</I>), timestep,
 simulation box size and shape and boundary settings, group
 definitions, per-type atom settings such as mass, per-atom attributes
 including their group assignments and molecular topology attributes,
 force field styles and - in most cases - force field coefficients, and
-<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> settings.  This means that commands
+<A HREF = "special_bonds.html">special_bonds</A> settings.  This means that commands
 for these quantities do not need to be re-specified in the input
 script that reads the restart file, though you can redefine settings
-after the restart file is read.</p>
-<p>One exception is that some force styles (pair, bond, angle, etc) do
+after the restart file is read.
+</P>
+<P>One exception is that some force styles (pair, bond, angle, etc) do
 not store their coefficient info in restart files.  Typically these
 are many-body or tabulated potentials which read their parameters from
-separate files; you may need to re-specify the <a class="reference internal" href="pair_style.html"><em>pair style</em></a> and <a class="reference internal" href="pair_coeff.html"><em>pair coeff</em></a> commands in
+separate files; you may need to re-specify the <A HREF = "pair_style.html">pair
+style</A> and <A HREF = "pair_coeff.html">pair coeff</A> commands in
 your restart input script.  The doc pages for individual pair styles
 mention if this is the case.  This is also true of bond_style hybrid
-(and angle_style, dihedral_style, improper_style hybrid).</p>
-<p>All settings made by the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> command, such
+(and angle_style, dihedral_style, improper_style hybrid).
+</P>
+<P>All settings made by the <A HREF = "pair_modify.html">pair_modify</A> command, such
 as the shift and tail settings, are stored in the restart file with
-the pair style.  The one exception is the <a class="reference internal" href="pair_modify.html"><em>pair_modify compute</em></a> setting is not stored, since it is typically
-only used for debugging purposes.</p>
-<p>Information about <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> settings are not
+the pair style.  The one exception is the <A HREF = "pair_modify.html">pair_modify
+compute</A> setting is not stored, since it is typically
+only used for debugging purposes.
+</P>
+<P>Information about <A HREF = "kspace_style.html">kspace_style</A> settings are not
 stored in the restart file.  Hence if you wish to use an Ewald or PPPM
 solver, these commands must be re-issued after the restart file is
-read.</p>
-<p>The list of <a class="reference internal" href="fix.html"><em>fixes</em></a> used for a simulation is not stored in
+read.
+</P>
+<P>The list of <A HREF = "fix.html">fixes</A> used for a simulation is not stored in
 the restart file.  This means the new input script should specify all
-fixes it will use.  Note that some fixes store an internal &#8220;state&#8221;
+fixes it will use.  Note that some fixes store an internal "state"
 which is written to the restart file.  This allows the fix to continue
 on with its calculations in a restarted simulation.  To re-enable such
 a fix, the fix command in the new input script must use the same
 fix-ID and group-ID as was used in the input script that wrote the
 restart file.  If a match is found, LAMMPS prints a message indicating
 that the fix is being re-enabled.  If no match is found before the
-first run or minimization is performed by the new script, the &#8220;state&#8221;
+first run or minimization is performed by the new script, the "state"
 information for the saved fix is discarded.  See the doc pages for
 individual fixes for info on which ones can be restarted in this
-manner.</p>
-<p>Bond interactions (angle, etc) that have been turned off by the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> or <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a> command will
+manner.
+</P>
+<P>Bond interactions (angle, etc) that have been turned off by the <A HREF = "fix_shake.html">fix
+shake</A> or <A HREF = "delete_bonds.html">delete_bonds</A> command will
 be written to a restart file as if they are turned on.  This means
 they will need to be turned off again in a new run after the restart
-file is read.</p>
-<p>Bonds that are broken (e.g. by a bond-breaking potential) are written
+file is read.
+</P>
+<P>Bonds that are broken (e.g. by a bond-breaking potential) are written
 to the restart file as broken bonds with a type of 0.  Thus these
-bonds will still be broken when the restart file is read.</p>
-<p>Bonds that have been broken by the <a class="reference internal" href="fix_bond_break.html"><em>fix bond/break</em></a> command have disappeared from the
+bonds will still be broken when the restart file is read.
+</P>
+<P>Bonds that have been broken by the <A HREF = "fix_bond_break.html">fix
+bond/break</A> command have disappeared from the
 system.  No information about these bonds is written to the restart
-file.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">No other information is stored in the restart file.
+file.
+</P>
+<P>IMPORTANT NOTE: No other information is stored in the restart file.
 This means that an input script that reads a restart file should
-specify settings for quantities like <a class="reference internal" href="timestep.html"><em>timestep size</em></a>,
-<a class="reference internal" href="thermo_style.html"><em>thermodynamic</em></a>, <a class="reference internal" href="neighbor.html"><em>neighbor list</em></a>
+specify settings for quantities like <A HREF = "timestep.html">timestep size</A>,
+<A HREF = "thermo_style.html">thermodynamic</A>, <A HREF = "neighbor.html">neighbor list</A>
 criteria including settings made via the
-<a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a> comand, <a class="reference internal" href="dump.html"><em>dump</em></a> file
-output, <a class="reference internal" href="region.html"><em>geometric regions</em></a>, etc.</p>
-</div>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>To write and read restart files in parallel with MPI-IO, the MPIIO
-package must be installed.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="read_dump.html"><em>read_dump</em></a>,
-<a class="reference internal" href="write_restart.html"><em>write_restart</em></a>, <a class="reference internal" href="restart.html"><em>restart</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+<A HREF = "neigh_modify.html">neigh_modify</A> comand, <A HREF = "dump.html">dump</A> file
+output, <A HREF = "region.html">geometric regions</A>, etc.
+</P>
+<HR>
 
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+<P><B>Restrictions:</B>
+</P>
+<P>To write and read restart files in parallel with MPI-IO, the MPIIO
+package must be installed.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "read_data.html">read_data</A>, <A HREF = "read_dump.html">read_dump</A>,
+<A HREF = "write_restart.html">write_restart</A>, <A HREF = "restart.html">restart</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/region.html b/doc/region.html
index e5a3e983cb..a1a454856c 100644
--- a/doc/region.html
+++ b/doc/region.html
@@ -1,285 +1,172 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="region-command">
-<span id="index-0"></span><h1>region command<a class="headerlink" href="#region-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>region ID style args keyword arg ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>ID = user-assigned name for the region</li>
-<li>style = <em>delete</em> or <em>block</em> or <em>cone</em> or <em>cylinder</em> or <em>plane</em> or <em>prism</em> or <em>sphere</em> or <em>union</em> or <em>intersect</em></li>
-</ul>
-<pre class="literal-block">
-<em>delete</em> = no args
-  <em>block</em> args = xlo xhi ylo yhi zlo zhi
+
+
+<HR>
+
+<H3>region command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>region ID style args keyword arg ... 
+</PRE>
+<UL><LI>ID = user-assigned name for the region 
+
+<LI>style = <I>delete</I> or <I>block</I> or <I>cone</I> or <I>cylinder</I> or <I>plane</I> or <I>prism</I> or <I>sphere</I> or <I>union</I> or <I>intersect</I> 
+
+<PRE>  <I>delete</I> = no args
+  <I>block</I> args = xlo xhi ylo yhi zlo zhi
     xlo,xhi,ylo,yhi,zlo,zhi = bounds of block in all dimensions (distance units)
-  <em>cone</em> args = dim c1 c2 radlo radhi lo hi
-    dim = <em>x</em> or <em>y</em> or <em>z</em> = axis of cone
+  <I>cone</I> args = dim c1 c2 radlo radhi lo hi
+    dim = <I>x</I> or <I>y</I> or <I>z</I> = axis of cone
     c1,c2 = coords of cone axis in other 2 dimensions (distance units)
     radlo,radhi = cone radii at lo and hi end (distance units)
     lo,hi = bounds of cone in dim (distance units)
-  <em>cylinder</em> args = dim c1 c2 radius lo hi
-    dim = <em>x</em> or <em>y</em> or <em>z</em> = axis of cylinder
+  <I>cylinder</I> args = dim c1 c2 radius lo hi
+    dim = <I>x</I> or <I>y</I> or <I>z</I> = axis of cylinder
     c1,c2 = coords of cylinder axis in other 2 dimensions (distance units)
     radius = cylinder radius (distance units)
       radius can be a variable (see below)
     lo,hi = bounds of cylinder in dim (distance units)
-  <em>plane</em> args = px py pz nx ny nz
+  <I>plane</I> args = px py pz nx ny nz
     px,py,pz = point on the plane (distance units)
     nx,ny,nz = direction normal to plane (distance units)
-  <em>prism</em> args = xlo xhi ylo yhi zlo zhi xy xz yz
+  <I>prism</I> args = xlo xhi ylo yhi zlo zhi xy xz yz
     xlo,xhi,ylo,yhi,zlo,zhi = bounds of untilted prism (distance units)
     xy = distance to tilt y in x direction (distance units)
     xz = distance to tilt z in x direction (distance units)
     yz = distance to tilt z in y direction (distance units)
-  <em>sphere</em> args = x y z radius
+  <I>sphere</I> args = x y z radius
     x,y,z = center of sphere (distance units)
     radius = radius of sphere (distance units)
       radius can be a variable (see below)
-  <em>union</em> args = N reg-ID1 reg-ID2 ...
+  <I>union</I> args = N reg-ID1 reg-ID2 ...
     N = # of regions to follow, must be 2 or greater
     reg-ID1,reg-ID2, ... = IDs of regions to join together
-  <em>intersect</em> args = N reg-ID1 reg-ID2 ...
+  <I>intersect</I> args = N reg-ID1 reg-ID2 ...
     N = # of regions to follow, must be 2 or greater
-    reg-ID1,reg-ID2, ... = IDs of regions to intersect
-</pre>
-<ul class="simple">
-<li>zero or more keyword/arg pairs may be appended</li>
-<li>keyword = <em>side</em> or <em>units</em> or <em>move</em> or <em>rotate</em></li>
-</ul>
-<pre class="literal-block">
-<em>side</em> value = <em>in</em> or <em>out</em>
-    <em>in</em> = the region is inside the specified geometry
-    <em>out</em> = the region is outside the specified geometry
-  <em>units</em> value = <em>lattice</em> or <em>box</em>
-    <em>lattice</em> = the geometry is defined in lattice units
-    <em>box</em> = the geometry is defined in simulation box units
-  <em>move</em> args = v_x v_y v_z
+    reg-ID1,reg-ID2, ... = IDs of regions to intersect 
+</PRE>
+<LI>zero or more keyword/arg pairs may be appended 
+
+<LI>keyword = <I>side</I> or <I>units</I> or <I>move</I> or <I>rotate</I> 
+
+<PRE>  <I>side</I> value = <I>in</I> or <I>out</I>
+    <I>in</I> = the region is inside the specified geometry
+    <I>out</I> = the region is outside the specified geometry
+  <I>units</I> value = <I>lattice</I> or <I>box</I>
+    <I>lattice</I> = the geometry is defined in lattice units
+    <I>box</I> = the geometry is defined in simulation box units
+  <I>move</I> args = v_x v_y v_z
     v_x,v_y,v_z = equal-style variables for x,y,z displacement of region over time
-  <em>rotate</em> args = v_theta Px Py Pz Rx Ry Rz
+  <I>rotate</I> args = v_theta Px Py Pz Rx Ry Rz
     v_theta = equal-style variable for rotaton of region over time (in radians)
     Px,Py,Pz = origin for axis of rotation (distance units)
-    Rx,Ry,Rz = axis of rotation vector
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>region 1 block -3.0 5.0 INF 10.0 INF INF
+    Rx,Ry,Rz = axis of rotation vector 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>region 1 block -3.0 5.0 INF 10.0 INF INF
 region 2 sphere 0.0 0.0 0.0 5 side out
 region void cylinder y 2 3 5 -5.0 EDGE units box
 region 1 prism 0 10 0 10 0 10 2 0 0
 region outside union 4 side1 side2 side3 side4
-region 2 sphere 0.0 0.0 0.0 5 side out move v_left v_up NULL
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command defines a geometric region of space.  Various other
+region 2 sphere 0.0 0.0 0.0 5 side out move v_left v_up NULL 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This command defines a geometric region of space.  Various other
 commands use regions.  For example, the region can be filled with
-atoms via the <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command.  Or a bounding
+atoms via the <A HREF = "create_atoms.html">create_atoms</A> command.  Or a bounding
 box around the region, can be used to define the simulation box via
-the <a class="reference internal" href="create_box.html"><em>create_box</em></a> command.  Or the atoms in the region
-can be identified as a group via the <a class="reference internal" href="group.html"><em>group</em></a> command, or
-deleted via the <a class="reference internal" href="delete_atoms.html"><em>delete_atoms</em></a> command.  Or the
-surface of the region can be used as a boundary wall via the <a class="reference internal" href="fix_wall_region.html"><em>fix wall/region</em></a> command.</p>
-<p>Commands which use regions typically test whether an atom&#8217;s position
+the <A HREF = "create_box.html">create_box</A> command.  Or the atoms in the region
+can be identified as a group via the <A HREF = "group.html">group</A> command, or
+deleted via the <A HREF = "delete_atoms.html">delete_atoms</A> command.  Or the
+surface of the region can be used as a boundary wall via the <A HREF = "fix_wall_region.html">fix
+wall/region</A> command.
+</P>
+<P>Commands which use regions typically test whether an atom's position
 is contained in the region or not.  For this purpose, coordinates
 exactly on the region boundary are considered to be interior to the
 region.  This means, for example, for a spherical region, an atom on
 the sphere surface would be part of the region if the sphere were
-defined with the <em>side in</em> keyword, but would not be part of the
-region if it were defined using the <em>side out</em> keyword.  See more
-details on the <em>side</em> keyword below.</p>
-<p>Normally, regions in LAMMPS are &#8220;static&#8221;, meaning their geometric
-extent does not change with time.  If the <em>move</em> or <em>rotate</em> keyword
-is used, as described below, the region becomes &#8220;dynamic&#8221;, meaning
-it&#8217;s location or orientation changes with time.  This may be useful,
+defined with the <I>side in</I> keyword, but would not be part of the
+region if it were defined using the <I>side out</I> keyword.  See more
+details on the <I>side</I> keyword below.
+</P>
+<P>Normally, regions in LAMMPS are "static", meaning their geometric
+extent does not change with time.  If the <I>move</I> or <I>rotate</I> keyword
+is used, as described below, the region becomes "dynamic", meaning
+it's location or orientation changes with time.  This may be useful,
 for example, when thermostatting a region, via the compute temp/region
 command, or when the fix wall/region command uses a region surface as
-a bounding wall on particle motion, i.e. a rotating container.</p>
-<p>The <em>delete</em> style removes the named region.  Since there is little
+a bounding wall on particle motion, i.e. a rotating container.
+</P>
+<P>The <I>delete</I> style removes the named region.  Since there is little
 overhead to defining extra regions, there is normally no need to do
 this, unless you are defining and discarding large numbers of regions
-in your input script.</p>
-<p>The lo/hi values for <em>block</em> or <em>cone</em> or <em>cylinder</em> or <em>prism</em> styles
+in your input script.
+</P>
+<P>The lo/hi values for <I>block</I> or <I>cone</I> or <I>cylinder</I> or <I>prism</I> styles
 can be specified as EDGE or INF.  EDGE means they extend all the way
 to the global simulation box boundary.  Note that this is the current
 box boundary; if the box changes size during a simulation, the region
 does not.  INF means a large negative or positive number (1.0e20), so
 it should encompass the simulation box even if it changes size.  If a
 region is defined before the simulation box has been created (via
-<a class="reference internal" href="create_box.html"><em>create_box</em></a> or <a class="reference internal" href="read_data.html"><em>read_data</em></a> or
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands), then an EDGE or INF
-parameter cannot be used.  For a <em>prism</em> region, a non-zero tilt
+<A HREF = "create_box.html">create_box</A> or <A HREF = "read_data.html">read_data</A> or
+<A HREF = "read_restart.html">read_restart</A> commands), then an EDGE or INF
+parameter cannot be used.  For a <I>prism</I> region, a non-zero tilt
 factor in any pair of dimensions cannot be used if both the lo/hi
 values in either of those dimensions are INF.  E.g. if the xy tilt is
-non-zero, then xlo and xhi cannot both be INF, nor can ylo and yhi.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Regions in LAMMPS do not get wrapped across periodic
-boundaries, as specified by the <a class="reference internal" href="boundary.html"><em>boundary</em></a> command.  For
+non-zero, then xlo and xhi cannot both be INF, nor can ylo and yhi.
+</P>
+<P>IMPORTANT NOTE: Regions in LAMMPS do not get wrapped across periodic
+boundaries, as specified by the <A HREF = "boundary.html">boundary</A> command.  For
 example, a spherical region that is defined so that it overlaps a
 periodic boundary is not treated as 2 half-spheres, one on either side
-of the simulation box.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Regions in LAMMPS are always 3d geometric objects,
-regardless of whether the <a class="reference internal" href="dimension.html"><em>dimension</em></a> of a simulation
+of the simulation box.
+</P>
+<P>IMPORTANT NOTE: Regions in LAMMPS are always 3d geometric objects,
+regardless of whether the <A HREF = "dimension.html">dimension</A> of a simulation
 is 2d or 3d.  Thus when using regions in a 2d simulation, you should
 be careful to define the region so that its intersection with the 2d
-x-y plane of the simulation has the 2d geometric extent you want.</p>
-</div>
-<p>For style <em>cone</em>, an axis-aligned cone is defined which is like a
-<em>cylinder</em> except that two different radii (one at each end) can be
-defined.  Either of the radii (but not both) can be 0.0.</p>
-<p>For style <em>cone</em> and <em>cylinder</em>, the c1,c2 params are coordinates in
+x-y plane of the simulation has the 2d geometric extent you want.
+</P>
+<P>For style <I>cone</I>, an axis-aligned cone is defined which is like a
+<I>cylinder</I> except that two different radii (one at each end) can be
+defined.  Either of the radii (but not both) can be 0.0.
+</P>
+<P>For style <I>cone</I> and <I>cylinder</I>, the c1,c2 params are coordinates in
 the 2 other dimensions besides the cylinder axis dimension.  For dim =
 x, c1/c2 = y/z; for dim = y, c1/c2 = x/z; for dim = z, c1/c2 = x/y.
 Thus the third example above specifies a cylinder with its axis in the
 y-direction located at x = 2.0 and z = 3.0, with a radius of 5.0, and
-extending in the y-direction from -5.0 to the upper box boundary.</p>
-<p>For style <em>plane</em>, a plane is defined which contain the point
+extending in the y-direction from -5.0 to the upper box boundary.
+</P>
+<P>For style <I>plane</I>, a plane is defined which contain the point
 (px,py,pz) and has a normal vector (nx,ny,nz).  The normal vector does
-not have to be of unit length.  The &#8220;inside&#8221; of the plane is the
+not have to be of unit length.  The "inside" of the plane is the
 half-space in the direction of the normal vector; see the discussion
-of the <em>side</em> option below.</p>
-<p>For style <em>prism</em>, a parallelepiped is defined (it&#8217;s too hard to spell
+of the <I>side</I> option below.
+</P>
+<P>For style <I>prism</I>, a parallelepiped is defined (it's too hard to spell
 parallelepiped in an input script!).  The parallelepiped has its
-&#8220;origin&#8221; at (xlo,ylo,zlo) and is defined by 3 edge vectors starting
+"origin" at (xlo,ylo,zlo) and is defined by 3 edge vectors starting
 from the origin given by A = (xhi-xlo,0,0); B = (xy,yhi-ylo,0); C =
-(xz,yz,zhi-zlo).  <em>Xy,xz,yz</em> can be 0.0 or positive or negative values
-and are called &#8220;tilt factors&#8221; because they are the amount of
+(xz,yz,zhi-zlo).  <I>Xy,xz,yz</I> can be 0.0 or positive or negative values
+and are called "tilt factors" because they are the amount of
 displacement applied to faces of an originally orthogonal box to
-transform it into the parallelepiped.</p>
-<p>A prism region that will be used with the <a class="reference internal" href="create_box.html"><em>create_box</em></a>
+transform it into the parallelepiped.
+</P>
+<P>A prism region that will be used with the <A HREF = "create_box.html">create_box</A>
 command to define a triclinic simulation box must have tilt factors
 (xy,xz,yz) that do not skew the box more than half the distance of
 corresponding the parallel box length.  For example, if xlo = 2 and
@@ -288,198 +175,153 @@ between -5 and 5.  Similarly, both xz and yz must be between
 -(xhi-xlo)/2 and +(yhi-ylo)/2.  Note that this is not a limitation,
 since if the maximum tilt factor is 5 (as in this example), then
 configurations with tilt = ..., -15, -5, 5, 15, 25, ... are all
-geometrically equivalent.</p>
-<p>The <em>radius</em> value for style <em>sphere</em> and <em>cylinder</em> can be specified
-as an equal-style <a class="reference internal" href="variable.html"><em>variable</em></a>.  If the value is a
+geometrically equivalent.
+</P>
+<P>The <I>radius</I> value for style <I>sphere</I> and <I>cylinder</I> can be specified
+as an equal-style <A HREF = "variable.html">variable</A>.  If the value is a
 variable, it should be specified as v_name, where name is the variable
 name.  In this case, the variable will be evaluated each timestep, and
-its value used to determine the radius of the region.</p>
-<p>Equal-style variables can specify formulas with various mathematical
-functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
+its value used to determine the radius of the region.
+</P>
+<P>Equal-style variables can specify formulas with various mathematical
+functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
 keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent radius.</p>
-<p>See <a class="reference internal" href="Section_howto.html#howto-12"><span>Section_howto 12</span></a> of the doc pages
+time.  Thus it is easy to specify a time-dependent radius.
+</P>
+<P>See <A HREF = "Section_howto.html#howto_12">Section_howto 12</A> of the doc pages
 for a geometric description of triclinic boxes, as defined by LAMMPS,
 and how to transform these parameters to and from other commonly used
-triclinic representations.</p>
-<p>The <em>union</em> style creates a region consisting of the volume of all the
-listed regions combined.  The <em>intersect</em> style creates a region
-consisting of the volume that is common to all the listed regions.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The <em>union</em> and <em>intersect</em> regions operate by
+triclinic representations.
+</P>
+<P>The <I>union</I> style creates a region consisting of the volume of all the
+listed regions combined.  The <I>intersect</I> style creates a region
+consisting of the volume that is common to all the listed regions.
+</P>
+<P>IMPORTANT NOTE: The <I>union</I> and <I>intersect</I> regions operate by
 invoking methods from their list of sub-regions.  Thus you cannot
-delete the sub-regions after defining the <em>union</em> or <em>intersection</em>
-region.</p>
-</div>
-<hr class="docutils" />
-<p>The <em>side</em> keyword determines whether the region is considered to be
+delete the sub-regions after defining the <I>union</I> or <I>intersection</I>
+region.
+</P>
+<HR>
+
+<P>The <I>side</I> keyword determines whether the region is considered to be
 inside or outside of the specified geometry.  Using this keyword in
-conjunction with <em>union</em> and <em>intersect</em> regions, complex geometries
+conjunction with <I>union</I> and <I>intersect</I> regions, complex geometries
 can be built up.  For example, if the interior of two spheres were
-each defined as regions, and a <em>union</em> style with <em>side</em> = out was
+each defined as regions, and a <I>union</I> style with <I>side</I> = out was
 constructed listing the region-IDs of the 2 spheres, the resulting
 region would be all the volume in the simulation box that was outside
-both of the spheres.</p>
-<p>The <em>units</em> keyword determines the meaning of the distance units used
+both of the spheres.
+</P>
+<P>The <I>units</I> keyword determines the meaning of the distance units used
 to define the region for any argument above listed as having distance
 units.  It also affects the scaling of the velocity vector specfied
-with the <em>vel</em> keyword, the amplitude vector specified with the
-<em>wiggle</em> keyword, and the rotation point specified with the <em>rotate</em>
-keyword, since they each involve a distance metric.</p>
-<p>A <em>box</em> value selects standard distance units as defined by the
-<a class="reference internal" href="units.html"><em>units</em></a> command, e.g. Angstroms for units = real or metal.
-A <em>lattice</em> value means the distance units are in lattice spacings.
-The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have been previously used to
-define the lattice spacings which are used as follows:</p>
-<ul class="simple">
-<li>For style <em>block</em>, the lattice spacing in dimension x is applied to
+with the <I>vel</I> keyword, the amplitude vector specified with the
+<I>wiggle</I> keyword, and the rotation point specified with the <I>rotate</I>
+keyword, since they each involve a distance metric.
+</P>
+<P>A <I>box</I> value selects standard distance units as defined by the
+<A HREF = "units.html">units</A> command, e.g. Angstroms for units = real or metal.
+A <I>lattice</I> value means the distance units are in lattice spacings.
+The <A HREF = "lattice.html">lattice</A> command must have been previously used to
+define the lattice spacings which are used as follows:
+</P>
+<UL><LI>For style <I>block</I>, the lattice spacing in dimension x is applied to
 xlo and xhi, similarly the spacings in dimensions y,z are applied to
-ylo/yhi and zlo/zhi.</li>
-<li>For style <em>cone</em>, the lattice spacing in argument <em>dim</em> is applied to
+ylo/yhi and zlo/zhi. 
+
+<LI>For style <I>cone</I>, the lattice spacing in argument <I>dim</I> is applied to
 lo and hi.  The spacings in the two radial dimensions are applied to
 c1 and c2.  The two cone radii are scaled by the lattice
-spacing in the dimension corresponding to c1.</li>
-<li>For style <em>cylinder</em>, the lattice spacing in argument <em>dim</em> is applied
+spacing in the dimension corresponding to c1. 
+
+<LI>For style <I>cylinder</I>, the lattice spacing in argument <I>dim</I> is applied
 to lo and hi.  The spacings in the two radial dimensions are applied
 to c1 and c2.  The cylinder radius is scaled by the lattice
-spacing in the dimension corresponding to c1.</li>
-<li>For style <em>plane</em>, the lattice spacing in dimension x is applied to
+spacing in the dimension corresponding to c1. 
+
+<LI>For style <I>plane</I>, the lattice spacing in dimension x is applied to
 px and nx, similarly the spacings in dimensions y,z are applied to
-py/ny and pz/nz.</li>
-<li>For style <em>prism</em>, the lattice spacing in dimension x is applied to
+py/ny and pz/nz. 
+
+<LI>For style <I>prism</I>, the lattice spacing in dimension x is applied to
 xlo and xhi, similarly for ylo/yhi and zlo/zhi.  The lattice spacing
 in dimension x is applied to xy and xz, and the spacing in dimension y
-to yz.</li>
-<li>For style <em>sphere</em>, the lattice spacing in dimensions x,y,z are
+to yz. 
+
+<LI>For style <I>sphere</I>, the lattice spacing in dimensions x,y,z are
 applied to the sphere center x,y,z.  The spacing in dimension x is
-applied to the sphere radius.</li>
-</ul>
-<hr class="docutils" />
-<p>If the <em>move</em> or <em>rotate</em> keywords are used, the region is &#8220;dynamic&#8221;,
+applied to the sphere radius. 
+</UL>
+<HR>
+
+<P>If the <I>move</I> or <I>rotate</I> keywords are used, the region is "dynamic",
 meaning its location or orientation changes with time.  These keywords
-cannot be used with a <em>union</em> or <em>intersect</em> style region.  Instead,
+cannot be used with a <I>union</I> or <I>intersect</I> style region.  Instead,
 the keywords should be used to make the individual sub-regions of the
-<em>union</em> or <em>intersect</em> region dynamic.  Normally, each sub-region
-should be &#8220;dynamic&#8221; in the same manner (e.g. rotate around the same
-point), though this is not a requirement.</p>
-<p>The <em>move</em> keyword allows one or more <a class="reference internal" href="variable.html"><em>equal-style variables</em></a> to be used to specify the x,y,z displacement
+<I>union</I> or <I>intersect</I> region dynamic.  Normally, each sub-region
+should be "dynamic" in the same manner (e.g. rotate around the same
+point), though this is not a requirement.
+</P>
+<P>The <I>move</I> keyword allows one or more <A HREF = "variable.html">equal-style
+variables</A> to be used to specify the x,y,z displacement
 of the region, typically as a function of time.  A variable is
 specified as v_name, where name is the variable name.  Any of the
 three variables can be specified as NULL, in which case no
-displacement is calculated in that dimension.</p>
-<p>Note that equal-style variables can specify formulas with various
-mathematical functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a>
+displacement is calculated in that dimension.
+</P>
+<P>Note that equal-style variables can specify formulas with various
+mathematical functions, and include <A HREF = "thermo_style.html">thermo_style</A>
 command keywords for the simulation box parameters and timestep and
 elapsed time.  Thus it is easy to specify a region displacement that
 change as a function of time or spans consecutive runs in a continuous
-fashion.  For the latter, see the <em>start</em> and <em>stop</em> keywords of the
-<a class="reference internal" href="run.html"><em>run</em></a> command and the <em>elaplong</em> keyword of <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> for details.</p>
-<p>For example, these commands would displace a region from its initial
+fashion.  For the latter, see the <I>start</I> and <I>stop</I> keywords of the
+<A HREF = "run.html">run</A> command and the <I>elaplong</I> keyword of <A HREF = "thermo_style.html">thermo_style
+custom</A> for details.
+</P>
+<P>For example, these commands would displace a region from its initial
 position, in the positive x direction, effectively at a constant
-velocity:</p>
-<div class="highlight-python"><div class="highlight"><pre>variable dx equal ramp(0,10)
-region 2 sphere 10.0 10.0 0.0 5 move v_dx NULL NULL
-</pre></div>
-</div>
-<p>Note that the initial displacemet is 0.0, though that is not required.</p>
-<p>Either of these varaibles would &#8220;wiggle&#8221; the region back and forth in
-the y direction:</p>
-<div class="highlight-python"><div class="highlight"><pre>variable dy equal swiggle(0,5,100)
+velocity:
+</P>
+<PRE>variable dx equal ramp(0,10)
+region 2 sphere 10.0 10.0 0.0 5 move v_dx NULL NULL 
+</PRE>
+<P>Note that the initial displacemet is 0.0, though that is not required.
+</P>
+<P>Either of these varaibles would "wiggle" the region back and forth in
+the y direction:
+</P>
+<PRE>variable dy equal swiggle(0,5,100)
 variable dysame equal 5*sin(2*PI*elaplong*dt/100)
-region 2 sphere 10.0 10.0 0.0 5 move NULL v_dy NULL
-</pre></div>
-</div>
-<p>The <em>rotate</em> keyword rotates the region around a rotation axis <em>R</em> =
-(Rx,Ry,Rz) that goes thru a point <em>P</em> = (Px,Py,Pz).  The rotation
+region 2 sphere 10.0 10.0 0.0 5 move NULL v_dy NULL 
+</PRE>
+<P>The <I>rotate</I> keyword rotates the region around a rotation axis <I>R</I> =
+(Rx,Ry,Rz) that goes thru a point <I>P</I> = (Px,Py,Pz).  The rotation
 angle is calculated, presumably as a function of time, by a variable
 specified as v_theta, where theta is the variable name.  The variable
 should generate its result in radians.  The direction of rotation for
 the region around the rotation axis is consistent with the right-hand
-rule: if your right-hand thumb points along <em>R</em>, then your fingers
-wrap around the axis in the direction of rotation.</p>
-<p>The <em>move</em> and <em>rotate</em> keywords can be used together.  In this case,
-the displacement specified by the <em>move</em> keyword is applied to the <em>P</em>
-point of the <em>rotate</em> keyword.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>A prism cannot be of 0.0 thickness in any dimension; use a small z
+rule: if your right-hand thumb points along <I>R</I>, then your fingers
+wrap around the axis in the direction of rotation.
+</P>
+<P>The <I>move</I> and <I>rotate</I> keywords can be used together.  In this case,
+the displacement specified by the <I>move</I> keyword is applied to the <I>P</I>
+point of the <I>rotate</I> keyword.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>A prism cannot be of 0.0 thickness in any dimension; use a small z
 thickness for 2d simulations.  For 2d simulations, the xz and yz
-parameters must be 0.0.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="lattice.html"><em>lattice</em></a>, <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>,
-<a class="reference internal" href="delete_atoms.html"><em>delete_atoms</em></a>, <a class="reference internal" href="group.html"><em>group</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are side = in, units = lattice, and no move or
-rotation.</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
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-
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-    <p>
-        &copy; Copyright .
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-        var DOCUMENTATION_OPTIONS = {
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\ No newline at end of file
+parameters must be 0.0.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "lattice.html">lattice</A>, <A HREF = "create_atoms.html">create_atoms</A>,
+<A HREF = "delete_atoms.html">delete_atoms</A>, <A HREF = "group.html">group</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are side = in, units = lattice, and no move or
+rotation.
+</P>
+</HTML>
diff --git a/doc/replicate.html b/doc/replicate.html
index 7940365193..6b1bac3821 100644
--- a/doc/replicate.html
+++ b/doc/replicate.html
@@ -1,178 +1,60 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="replicate-command">
-<span id="index-0"></span><h1>replicate command<a class="headerlink" href="#replicate-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>replicate nx ny nz
-</pre></div>
-</div>
-<ul class="simple">
-<li>nx,ny,nz = replication factors in each dimension</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>replicate 2 3 2
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Replicate the current simulation one or more times in each dimension.
+
+
+<HR>
+
+<H3>replicate command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>replicate nx ny nz 
+</PRE>
+<UL><LI>nx,ny,nz = replication factors in each dimension 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>replicate 2 3 2 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Replicate the current simulation one or more times in each dimension.
 For example, replication factors of 2,2,2 will create a simulation
 with 8x as many atoms by doubling the simulation domain in each
 dimension.  A replication factor of 1 in a dimension leaves the
 simulation domain unchanged.  When the new simulation box is created
 it is also partitioned into a regular 3d grid of rectangular bricks,
 one per processor, based on the number of processors being used and
-the settings of the <a class="reference internal" href="processors.html"><em>processors</em></a> command.  The
-partitioning can later be changed by the <a class="reference internal" href="balance.html"><em>balance</em></a> or
-<a class="reference internal" href="fix_balance.html"><em>fix balance</em></a> commands.</p>
-<p>All properties of the atoms are replicated, including their
+the settings of the <A HREF = "processors.html">processors</A> command.  The
+partitioning can later be changed by the <A HREF = "balance.html">balance</A> or
+<A HREF = "fix_balance.html">fix balance</A> commands.
+</P>
+<P>All properties of the atoms are replicated, including their
 velocities, which may or may not be desirable.  New atom IDs are
 assigned to new atoms, as are molecule IDs.  Bonds and other topology
 interactions are created between pairs of new atoms as well as between
 old and new atoms.  This is done by using the image flag for each atom
-to &#8220;unwrap&#8221; it out of the periodic box before replicating it.</p>
-<p>This means that any molecular bond you specify in the original data
+to "unwrap" it out of the periodic box before replicating it.
+</P>
+<P>This means that any molecular bond you specify in the original data
 file that crosses a periodic boundary should be between two atoms with
 image flags that differ by 1.  This will allow the bond to be
-unwrapped appropriately.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>A 2d simulation cannot be replicated in the z dimension.</p>
-<p>If a simulation is non-periodic in a dimension, care should be used
+unwrapped appropriately.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>A 2d simulation cannot be replicated in the z dimension.
+</P>
+<P>If a simulation is non-periodic in a dimension, care should be used
 when replicating it in that dimension, as it may put atoms nearly on
-top of each other.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">You cannot use the replicate command on a system which
+top of each other.
+</P>
+<P>IMPORTANT NOTE: You cannot use the replicate command on a system which
 has a molecule that spans the box and is bonded to itself across a
 periodic boundary, so that the molecule is efffectively a loop.  A
 simple example would be a linear polymer chain that spans the
@@ -181,7 +63,8 @@ More realistic examples would be a CNT (meant to be an infinitely long
 CNT) or a graphene sheet or a bulk periodic crystal where there are
 explicit bonds specified between near neighbors.  (Note that this only
 applies to systems that have permanent bonds as specified in the data
-file.  A CNT that is just atoms modeled with the <a class="reference internal" href="pair_airebo.html"><em>AIREBO potential</em></a> has no such permanent bonds, so it can be
+file.  A CNT that is just atoms modeled with the <A HREF = "pair_airebo.html">AIREBO
+potential</A> has no such permanent bonds, so it can be
 replicated.)  The reason replication does not work with those systems
 is that the image flag settings described above cannot be made
 consistent.  I.e. it is not possible to define images flags so that
@@ -191,87 +74,27 @@ could work in this scenario is for it to break a bond, insert more
 atoms, and re-connect the loop for the larger simulation box.  But it
 is not clever enough to do this.  So you will have to construct a
 larger version of your molecule as a pre-processing step and input a
-new data file to LAMMPS.</p>
-</div>
-<p>If the current simulation was read in from a restart file (before a
+new data file to LAMMPS.
+</P>
+<P>If the current simulation was read in from a restart file (before a
 run is performed), there can have been no fix information stored in
 the file for individual atoms.  Similarly, no fixes can be defined at
 the time the replicate command is used that require vectors of atom
 information to be stored.  This is because the replicate command does
-not know how to replicate that information for new atoms it creates.</p>
-<p>Replicating a system that has rigid bodies (defined via the <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> command), either currently defined or that
+not know how to replicate that information for new atoms it creates.
+</P>
+<P>Replicating a system that has rigid bodies (defined via the <A HREF = "fix_rigid.html">fix
+rigid</A> command), either currently defined or that
 created the restart file which was read in before replicating, can
 cause problems if there is a bond between a pair of rigid bodies that
 straddle a periodic boundary.  This is because the periodic image
 information for particles in the rigid bodies are set differently than
 for a non-rigid system and can result in a new bond being created that
 spans the periodic box.  Thus you cannot use the replicate command in
-this scenario.</p>
-<p><strong>Related commands:</strong> none</p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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+this scenario.
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/rerun.html b/doc/rerun.html
index 00e24bba33..8bb6b2951d 100644
--- a/doc/rerun.html
+++ b/doc/rerun.html
@@ -1,367 +1,210 @@
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-            
-  <div class="section" id="rerun-command">
-<span id="index-0"></span><h1>rerun command<a class="headerlink" href="#rerun-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>rerun file1 file2 ... keyword args ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>file1,file2,... = dump file(s) to read</li>
-<li>one or more keywords may be appended, keyword <em>dump</em> must appear and be last</li>
-</ul>
-<pre class="literal-block">
-keyword = <em>first</em> or <em>last</em> or <em>every</em> or <em>skip</em> or <em>start</em> or <em>stop</em> or <em>dump</em>
- <em>first</em> args = Nfirts
+
+
+<HR>
+
+<H3>rerun command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>rerun file1 file2 ... keyword args ... 
+</PRE>
+<UL><LI>file1,file2,... = dump file(s) to read 
+
+<LI>one or more keywords may be appended, keyword <I>dump</I> must appear and be last 
+
+<PRE>keyword = <I>first</I> or <I>last</I> or <I>every</I> or <I>skip</I> or <I>start</I> or <I>stop</I> or <I>dump</I>
+ <I>first</I> args = Nfirts
    Nfirst = dump timestep to start on
- <em>last</em> args = Nlast
+ <I>last</I> args = Nlast
    Nlast = dumptimestep to stop on
- <em>every</em> args = Nevery
+ <I>every</I> args = Nevery
    Nevery = read snapshots matching every this many timesteps
- <em>skip</em> args = Nskip
+ <I>skip</I> args = Nskip
    Nskip = read one out of every Nskip snapshots
- <em>start</em> args = Nstart
+ <I>start</I> args = Nstart
    Nstart = timestep on which pseudo run will start
- <em>stop</em> args = Nstop
+ <I>stop</I> args = Nstop
    Nstop = timestep to which pseudo run will end
- <em>dump</em> args = same as <a class="reference internal" href="read_dump.html"><em>read_dump</em></a> command starting with its field arguments
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>rerun dump.file dump x y z vx vy vz
+ <I>dump</I> args = same as <A HREF = "read_dump.html">read_dump</A> command starting with its field arguments 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>rerun dump.file dump x y z vx vy vz
 rerun dump1.txt dump2.txt first 10000 every 1000 dump x y z
 rerun dump.vels dump x y z vx vy vz box yes format molfile lammpstrj
 rerun dump.dcd dump x y z box no format molfile dcd
-rerun ../run7/dump.file.gz skip 2 dump x y z box yes
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Perform a psuedo simulation run where atom information is read one
+rerun ../run7/dump.file.gz skip 2 dump x y z box yes 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Perform a psuedo simulation run where atom information is read one
 snapshot at a time from a dump file(s), and energies and forces are
-computed on the shapshot to produce thermodynamic or other output.</p>
-<p>This can be useful in the following kinds of scenarios, after an
-initial simulation produced the dump file:</p>
-<ul class="simple">
-<li>Compute the energy and forces of snaphots using a different potential.</li>
-<li>Calculate one or more diagnostic quantities on the snapshots that
-weren&#8217;t computed in the initial run.  These can also be computed with
+computed on the shapshot to produce thermodynamic or other output.
+</P>
+<P>This can be useful in the following kinds of scenarios, after an
+initial simulation produced the dump file:
+</P>
+<UL><LI>Compute the energy and forces of snaphots using a different potential.
+
+
+<LI>Calculate one or more diagnostic quantities on the snapshots that
+weren't computed in the initial run.  These can also be computed with
 settings not used in the initial run, e.g. computing an RDF via the
-<code class="xref doc docutils literal"><span class="pre">compute</span> <span class="pre">rdf</span></code> command with a longer cutoff than was
-used initially.</li>
-<li>Calculate the portion of per-atom forces resulting from a subset of
+<A HREF = "compute.rdf.html">compute rdf</A> command with a longer cutoff than was
+used initially. 
+
+<LI>Calculate the portion of per-atom forces resulting from a subset of
 the potential.  E.g. compute only Coulombic forces.  This can be done
 by only defining only a Coulombic pair style in the rerun script.
 Doing this in the original script would result in different (bad)
-dynamics.</li>
-</ul>
-<p>Conceptually, using the rerun command is like running an input script
-that has a loop in it (see the <a class="reference internal" href="next.html"><em>next</em></a> and <a class="reference internal" href="jump.html"><em>jump</em></a>
+dynamics.  
+</UL>
+<P>Conceptually, using the rerun command is like running an input script
+that has a loop in it (see the <A HREF = "next.html">next</A> and <A HREF = "jump.html">jump</A>
 commands).  Each iteration of the loop reads one snapshot from the
-dump file via the <a class="reference internal" href="read_dump.html"><em>read_dump</em></a> command, sets the
-timestep to the appropriate value, and then invokes a <a class="reference internal" href="run.html"><em>run</em></a>
+dump file via the <A HREF = "read_dump.html">read_dump</A> command, sets the
+timestep to the appropriate value, and then invokes a <A HREF = "run.html">run</A>
 command for zero timesteps to simply compute energy and forces, and
-any other <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a> or diagnostic info
+any other <A HREF = "thermo_style.html">thermodynamic output</A> or diagnostic info
 you have defined.  This computation also invokes any fixes you have
-defined that apply constraints to the system, such as <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> or <a class="reference internal" href="fix_indent.html"><em>fix indent</em></a>.</p>
-<p>Note that a simulation box must already be defined before using the
-rerun command.  This can be done by the <a class="reference internal" href="create_box.html"><em>create_box</em></a>,
-<a class="reference internal" href="read_data.html"><em>read_data</em></a>, or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
-commands.</p>
-<p>Also note that reading per-atom information from dump snapshots is
+defined that apply constraints to the system, such as <A HREF = "fix_shake.html">fix
+shake</A> or <A HREF = "fix_indent.html">fix indent</A>.
+</P>
+<P>Note that a simulation box must already be defined before using the
+rerun command.  This can be done by the <A HREF = "create_box.html">create_box</A>,
+<A HREF = "read_data.html">read_data</A>, or <A HREF = "read_restart.html">read_restart</A>
+commands.
+</P>
+<P>Also note that reading per-atom information from dump snapshots is
 limited to the atom coordinates, velocities and image flags as
-explained in the <a class="reference internal" href="read_dump.html"><em>read_dump</em></a> command.  Other atom
+explained in the <A HREF = "read_dump.html">read_dump</A> command.  Other atom
 properties, which may be necessary to compute energies and forces,
 such as atom charge, or bond topology information for a molecular
 system, are not read from (or even contained in) dump files.  Thus
 this auxiliary information should be defined in the usual way, e.g. in
-a data file read in by a <a class="reference internal" href="read_data.html"><em>read_data</em></a> command, before
-using the rerun command.</p>
-<hr class="docutils" />
-<p>If more than one dump file is specified, the dump files are read one
+a data file read in by a <A HREF = "read_data.html">read_data</A> command, before
+using the rerun command.
+</P>
+<HR>
+
+<P>If more than one dump file is specified, the dump files are read one
 after the other.  It is assumed that snapshot timesteps will be in
 ascending order.  If a snapshot is encountered that is not in
-ascending order, it will cause the rerun command to complete.</p>
-<p>The <em>first</em>, <em>last</em>, <em>every</em>, <em>skip</em> keywords determine which
+ascending order, it will cause the rerun command to complete.
+</P>
+<P>The <I>first</I>, <I>last</I>, <I>every</I>, <I>skip</I> keywords determine which
 snapshots are read from the dump file(s).  Snapshots are skipped until
-they have a timestamp &gt;= <em>Nfirst</em>.  When a snapshot with a timestamp &gt;
-<em>Nlast</em> is encountered, the rerun command finishes.  Note below that
-the defaults for <em>first</em> and <em>last</em> are to read all snapshots.  If the
-<em>every</em> keyword is set to a value &gt; 0, then only snapshots with
-timestamps that are a multiple of <em>Nevery</em> are read (the first
-snapshot is always read).  If <em>Nevery</em> = 0, then this criterion is
+they have a timestamp >= <I>Nfirst</I>.  When a snapshot with a timestamp >
+<I>Nlast</I> is encountered, the rerun command finishes.  Note below that
+the defaults for <I>first</I> and <I>last</I> are to read all snapshots.  If the
+<I>every</I> keyword is set to a value > 0, then only snapshots with
+timestamps that are a multiple of <I>Nevery</I> are read (the first
+snapshot is always read).  If <I>Nevery</I> = 0, then this criterion is
 ignored, i.e. every snapshot is read that meets the other criteria.
-If the <em>skip</em> keyword is used, then after the first snapshot is read,
-every Nth snapshot is read, where N = <em>Nskip</em>.  E.g. if <em>Nskip</em> = 3,
+If the <I>skip</I> keyword is used, then after the first snapshot is read,
+every Nth snapshot is read, where N = <I>Nskip</I>.  E.g. if <I>Nskip</I> = 3,
 then only 1 out of every 3 snapshots is read, assuming the snapshot
-timestamp is also consistent with the other criteria.</p>
-<p>The <em>start</em> and <em>stop</em> keywords do not affect which snapshots are read
+timestamp is also consistent with the other criteria.
+</P>
+<P>The <I>start</I> and <I>stop</I> keywords do not affect which snapshots are read
 from the dump file(s).  Rather, they have the same meaning that they
-do for the <a class="reference internal" href="run.html"><em>run</em></a> command.  They only need to be defined if
-(a) you are using a <a class="reference internal" href="fix.html"><em>fix</em></a> command that changes some value
+do for the <A HREF = "run.html">run</A> command.  They only need to be defined if
+(a) you are using a <A HREF = "fix.html">fix</A> command that changes some value
 over time, and (b) you want the reference point for elapsed time (from
-start to stop) to be different than the <em>first</em> and <em>last</em> settings.
+start to stop) to be different than the <I>first</I> and <I>last</I> settings.
 See the doc page for individual fixes to see which ones can be used
-with the <em>start/stop</em> keywords.  Note that if you define neither of
-the <em>start</em>/<em>stop</em> or <em>first</em>/<em>last</em> keywords, then LAMMPS treats the
+with the <I>start/stop</I> keywords.  Note that if you define neither of
+the <I>start</I>/<I>stop</I> or <I>first</I>/<I>last</I> keywords, then LAMMPS treats the
 pseudo run as going from 0 to a huge value (effectively infinity).
 This means that any quantity that a fix scales as a fraction of
 elapsed time in the run, will essentially remain at its intiial value.
 Also note that an error will occur if you read a snapshot from the
-dump file with a timestep value larger than the <em>stop</em> setting you
-have specified.</p>
-<p>The <em>dump</em> keyword is required and must be the last keyword specified.
-Its arguments are passed internally to the <a class="reference internal" href="read_dump.html"><em>read_dump</em></a>
-command.  The first argument following the <em>dump</em> keyword should be
-the <em>field1</em> argument of the <a class="reference internal" href="read_dump.html"><em>read_dump</em></a> command.  See
-the <a class="reference internal" href="read_dump.html"><em>read_dump</em></a> doc page for details on the various
+dump file with a timestep value larger than the <I>stop</I> setting you
+have specified.
+</P>
+<P>The <I>dump</I> keyword is required and must be the last keyword specified.
+Its arguments are passed internally to the <A HREF = "read_dump.html">read_dump</A>
+command.  The first argument following the <I>dump</I> keyword should be
+the <I>field1</I> argument of the <A HREF = "read_dump.html">read_dump</A> command.  See
+the <A HREF = "read_dump.html">read_dump</A> doc page for details on the various
 options it allows for extracting information from the dump file
 snapshots, and for using that information to alter the LAMMPS
-simulation.</p>
-<hr class="docutils" />
-<p>In general, a LAMMPS input script that uses a rerun command can
+simulation.
+</P>
+<HR>
+
+<P>In general, a LAMMPS input script that uses a rerun command can
 include and perform all the usual operations of an input script that
-uses the <a class="reference internal" href="run.html"><em>run</em></a> command.  There are a few exceptions and
-points to consider, as discussed here.</p>
-<p>Fixes that perform time integration, such as <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> or
-<a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> are not invoked, since no time integration is
+uses the <A HREF = "run.html">run</A> command.  There are a few exceptions and
+points to consider, as discussed here.
+</P>
+<P>Fixes that perform time integration, such as <A HREF = "fix_nve.html">fix nve</A> or
+<A HREF = "fix_nh.html">fix npt</A> are not invoked, since no time integration is
 performed.  Fixes that perturb or constrain the forces on atoms will
-be invoked, just as they would during a normal run.  Examples are <a class="reference internal" href="fix_indent.html"><em>fix indent</em></a> and <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>.  So you
+be invoked, just as they would during a normal run.  Examples are <A HREF = "fix_indent.html">fix
+indent</A> and <A HREF = "fix_langevin.html">fix langevin</A>.  So you
 should think carefully as to whether that makes sense for the manner
-in which you are reprocessing the dump snapshots.</p>
-<p>If you only want the rerun script to perform analyses that do not
+in which you are reprocessing the dump snapshots.
+</P>
+<P>If you only want the rerun script to perform analyses that do not
 involve pair interactions, such as use compute msd to calculated
-displacements over time, you do not need to define a <a class="reference internal" href="pair_style.html"><em>pair style</em></a>, which may also mean neighbor lists will not
-need to be calculated which saves time.  The <a class="reference internal" href="comm_modify.html"><em>comm_modify cutoff</em></a> command can also be used to insure ghost
+displacements over time, you do not need to define a <A HREF = "pair_style.html">pair
+style</A>, which may also mean neighbor lists will not
+need to be calculated which saves time.  The <A HREF = "comm_modify.html">comm_modify
+cutoff</A> command can also be used to insure ghost
 atoms are acquired from far enough away for operations like bond and
-angle evaluations, if no pair style is being used.</p>
-<p>Every time a snapshot is read, the timestep for the simulation is
-reset, as if the <a class="reference internal" href="reset_timestep.html"><em>reset_timestep</em></a> command were
+angle evaluations, if no pair style is being used.
+</P>
+<P>Every time a snapshot is read, the timestep for the simulation is
+reset, as if the <A HREF = "reset_timestep.html">reset_timestep</A> command were
 used.  This command has some restrictions as to what fixes can be
-defined.  See its doc page for details.  For example, the <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a> and <a class="reference internal" href="fix_dt_reset.html"><em>fix dt/reset</em></a> fixes
+defined.  See its doc page for details.  For example, the <A HREF = "fix_deposit.html">fix
+deposit</A> and <A HREF = "fix_dt_reset.html">fix dt/reset</A> fixes
 are in this category.  They also make no sense to use with a rerun
-command.</p>
-<p>If time-averaging fixes like <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> are
+command.
+</P>
+<P>If time-averaging fixes like <A HREF = "fix_ave_time.html">fix ave/time</A> are
 used, they are invoked on timesteps that are a function of their
-<em>Nevery</em>, <em>Nrepeat</em>, and <em>Nfreq</em> settings.  As an example, see the
-<a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> doc page for details.  You must
+<I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> settings.  As an example, see the
+<A HREF = "fix_ave_time.html">fix ave/time</A> doc page for details.  You must
 insure those settings are consistent with the snapshot timestamps that
 are read from the dump file(s).  If an averaging fix is not invoked on
-a timestep it expects to be, LAMMPS will flag an error.</p>
-<p>The various forms of LAMMPS output, as defined by the
-<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a>, <a class="reference internal" href="thermo.html"><em>thermo</em></a>,
-<a class="reference internal" href="dump.html"><em>dump</em></a>, and <a class="reference internal" href="restart.html"><em>restart</em></a> commands occur on
+a timestep it expects to be, LAMMPS will flag an error.
+</P>
+<P>The various forms of LAMMPS output, as defined by the
+<A HREF = "thermo_style.html">thermo_style</A>, <A HREF = "thermo.html">thermo</A>,
+<A HREF = "dump.html">dump</A>, and <A HREF = "restart.html">restart</A> commands occur on
 specific timesteps.  If successvive dump snapshots skip those
 timesteps, then no output will be produced.  E.g. if you request
 thermodynamic output every 100 steps, but the dump file snapshots are
 every 1000 steps, then you will only see thermodynamic output every
-1000 steps.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>To read gzipped dump files, you must compile LAMMPS with the
--DLAMMPS_GZIP option - see the <a class="reference internal" href="Section_start.html#start-2"><span>Making LAMMPS</span></a> section of the documentation.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="read_dump.html"><em>read_dump</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are first = 0, last = a huge value (effectively
+1000 steps.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>To read gzipped dump files, you must compile LAMMPS with the
+-DLAMMPS_GZIP option - see the <A HREF = "Section_start.html#start_2">Making
+LAMMPS</A> section of the documentation.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "read_dump.html">read_dump</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are first = 0, last = a huge value (effectively
 infinity), start = same as first, stop = same as last, every = 0, skip
-= 1;</p>
-</div>
-</div>
-
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+</HTML>
diff --git a/doc/reset_timestep.html b/doc/reset_timestep.html
index b1120d26ab..5e678cb592 100644
--- a/doc/reset_timestep.html
+++ b/doc/reset_timestep.html
@@ -1,247 +1,66 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-            
-  <div class="section" id="reset-timestep-command">
-<span id="index-0"></span><h1>reset_timestep command<a class="headerlink" href="#reset-timestep-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>reset_timestep N
-</pre></div>
-</div>
-<ul class="simple">
-<li>N = timestep number</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>reset_timestep 0
-reset_timestep 4000000
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Set the timestep counter to the specified value.  This command
+
+
+<HR>
+
+<H3>reset_timestep command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>reset_timestep N 
+</PRE>
+<UL><LI>N = timestep number 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>reset_timestep 0
+reset_timestep 4000000 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Set the timestep counter to the specified value.  This command
 normally comes after the timestep has been set by reading a restart
-file via the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command, or a previous
-simulation advanced the timestep.</p>
-<p>The <a class="reference internal" href="read_data.html"><em>read_data</em></a> and <a class="reference internal" href="create_box.html"><em>create_box</em></a>
-commands set the timestep to 0; the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+file via the <A HREF = "read_restart.html">read_restart</A> command, or a previous
+simulation advanced the timestep.
+</P>
+<P>The <A HREF = "read_data.html">read_data</A> and <A HREF = "create_box.html">create_box</A>
+commands set the timestep to 0; the <A HREF = "read_restart.html">read_restart</A>
 command sets the timestep to the value it had when the restart file
-was written.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-<p>This command cannot be used when any fixes are defined that keep track
+was written.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P>This command cannot be used when any fixes are defined that keep track
 of elapsed time to perform certain kinds of time-dependent operations.
-Examples are the <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a> and <a class="reference internal" href="fix_dt_reset.html"><em>fix dt/reset</em></a> commands.  The former adds atoms on
-specific timesteps.  The latter keeps track of accumulated time.</p>
-<p>Various fixes use the current timestep to calculate related
+Examples are the <A HREF = "fix_deposit.html">fix deposit</A> and <A HREF = "fix_dt_reset.html">fix
+dt/reset</A> commands.  The former adds atoms on
+specific timesteps.  The latter keeps track of accumulated time.
+</P>
+<P>Various fixes use the current timestep to calculate related
 quantities.  If the timestep is reset, this may produce unexpected
 behavior, but LAMMPS allows the fixes to be defined even if the
 timestep is reset.  For example, commands which thermostat the system,
-e.g. <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, allow you to specify a target temperature
+e.g. <A HREF = "fix_nh.html">fix nvt</A>, allow you to specify a target temperature
 which ramps from Tstart to Tstop which may persist over several runs.
 If you change the timestep, you may induce an instantaneous change in
-the target temperature.</p>
-<p>Resetting the timestep clears flags for <a class="reference internal" href="compute.html"><em>computes</em></a> that
+the target temperature.
+</P>
+<P>Resetting the timestep clears flags for <A HREF = "compute.html">computes</A> that
 may have calculated some quantity from a previous run.  This means
 these quantity cannot be accessed by a variable in between runs until
-a new run is performed.  See the <a class="reference internal" href="variable.html"><em>variable</em></a> command for
-more details.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="rerun.html"><em>rerun</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
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-            VERSION:'15 May 2015 version',
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\ No newline at end of file
+a new run is performed.  See the <A HREF = "variable.html">variable</A> command for
+more details.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "rerun.html">rerun</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/restart.html b/doc/restart.html
index e1aedf7dbf..083e74e024 100644
--- a/doc/restart.html
+++ b/doc/restart.html
@@ -1,246 +1,144 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
-           <div itemprop="articleBody">
-            
-  <div class="section" id="restart-command">
-<span id="index-0"></span><h1>restart command<a class="headerlink" href="#restart-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>restart 0
+
+
+<HR>
+
+<H3>restart command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>restart 0
 restart N root keyword value ...
-restart N file1 file2 keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>N = write a restart file every this many timesteps</li>
-<li>N can be a variable (see below)</li>
-<li>root = filename to which timestep # is appended</li>
-<li>file1,file2 = two full filenames, toggle between them when writing file</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>fileper</em> or <em>nfile</em></li>
-</ul>
-<pre class="literal-block">
-<em>fileper</em> arg = Np
+restart N file1 file2 keyword value ... 
+</PRE>
+<UL><LI>N = write a restart file every this many timesteps 
+
+<LI>N can be a variable (see below) 
+
+<LI>root = filename to which timestep # is appended 
+
+<LI>file1,file2 = two full filenames, toggle between them when writing file 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>fileper</I> or <I>nfile</I> 
+
+<PRE>  <I>fileper</I> arg = Np
     Np = write one file for every this many processors
-  <em>nfile</em> arg = Nf
-    Nf = write this many files, one from each of Nf processors
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>restart 0
+  <I>nfile</I> arg = Nf
+    Nf = write this many files, one from each of Nf processors 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>restart 0
 restart 1000 poly.restart
 restart 1000 poly.restart.mpiio
 restart 1000 restart.*.equil
 restart 10000 poly.%.1 poly.%.2 nfile 10
-restart v_mystep poly.restart
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Write out a binary restart file with the current state of the
+restart v_mystep poly.restart 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Write out a binary restart file with the current state of the
 simulation every so many timesteps, in either or both of two modes, as
 a run proceeds.  A value of 0 means do not write out any restart
 files.  The two modes are as follows.  If one filename is specified, a
 series of filenames will be created which include the timestep in the
 filename.  If two filenames are specified, only 2 restart files will
 be created, with those names.  LAMMPS will toggle between the 2 names
-as it writes successive restart files.</p>
-<p>Note that you can specify the restart command twice, once with a
+as it writes successive restart files.
+</P>
+<P>Note that you can specify the restart command twice, once with a
 single filename and once with two filenames.  This would allow you,
 for example, to write out archival restart files every 100000 steps
 using a single filenname, and more frequent temporary restart files
 every 1000 steps, using two filenames.  Using restart 0 will turn off
-both modes of output.</p>
-<p>Similar to <a class="reference internal" href="dump.html"><em>dump</em></a> files, the restart filename(s) can contain
-two wild-card characters.</p>
-<p>If a &#8220;*&#8221; appears in the single filename, it is replaced with the
+both modes of output.
+</P>
+<P>Similar to <A HREF = "dump.html">dump</A> files, the restart filename(s) can contain
+two wild-card characters.
+</P>
+<P>If a "*" appears in the single filename, it is replaced with the
 current timestep value.  This is only recognized when a single
 filename is used (not when toggling back and forth).  Thus, the 3rd
 example above creates restart files as follows: restart.1000.equil,
-restart.2000.equil, etc.  If a single filename is used with no &#8220;*&#8221;,
+restart.2000.equil, etc.  If a single filename is used with no "*",
 then the timestep value is appended.  E.g. the 2nd example above
 creates restart files as follows: poly.restart.1000,
-poly.restart.2000, etc.</p>
-<p>If a &#8220;%&#8221; character appears in the restart filename(s), then one file
-is written for each processor and the &#8220;%&#8221; character is replaced with
-the processor ID from 0 to P-1.  An additional file with the &#8220;%&#8221;
-replaced by &#8220;base&#8221; is also written, which contains global information.
+poly.restart.2000, etc.
+</P>
+<P>If a "%" character appears in the restart filename(s), then one file
+is written for each processor and the "%" character is replaced with
+the processor ID from 0 to P-1.  An additional file with the "%"
+replaced by "base" is also written, which contains global information.
 For example, the files written on step 1000 for filename restart.%
 would be restart.base.1000, restart.0.1000, restart.1.1000, ...,
 restart.P-1.1000.  This creates smaller files and can be a fast mode
 of output and subsequent input on parallel machines that support
-parallel I/O.  The optional <em>fileper</em> and <em>nfile</em> keywords discussed
-below can alter the number of files written.</p>
-<p>The restart file can also be written in parallel as one large binary
+parallel I/O.  The optional <I>fileper</I> and <I>nfile</I> keywords discussed
+below can alter the number of files written.
+</P>
+<P>The restart file can also be written in parallel as one large binary
 file via the MPI-IO library, which is part of the MPI standard for
 versions 2.0 and above.  Using MPI-IO requires two steps.  First,
-build LAMMPS with its MPIIO package installed, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>make yes-mpiio    # installs the MPIIO package
-make g++          # build LAMMPS for your platform
-</pre></div>
-</div>
-<p>Second, use a restart filename which contains &#8221;.mpiio&#8221;.  Note that it
-does not have to end in &#8221;.mpiio&#8221;, just contain those characters.
+build LAMMPS with its MPIIO package installed, e.g.
+</P>
+<PRE>make yes-mpiio    # installs the MPIIO package
+make g++          # build LAMMPS for your platform 
+</PRE>
+<P>Second, use a restart filename which contains ".mpiio".  Note that it
+does not have to end in ".mpiio", just contain those characters.
 Unlike MPI-IO dump files, a particular restart file must be both
-written and read using MPI-IO.</p>
-<p>Restart files are written on timesteps that are a multiple of N but
+written and read using MPI-IO.
+</P>
+<P>Restart files are written on timesteps that are a multiple of N but
 not on the first timestep of a run or minimization.  You can use the
-<a class="reference internal" href="write_restart.html"><em>write_restart</em></a> command to write a restart file
+<A HREF = "write_restart.html">write_restart</A> command to write a restart file
 before a run begins.  A restart file is not written on the last
 timestep of a run unless it is a multiple of N.  A restart file is
-written on the last timestep of a minimization if N &gt; 0 and the
-minimization converges.</p>
-<p>Instead of a numeric value, N can be specifed as an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a>, which should be specified as v_name, where
+written on the last timestep of a minimization if N > 0 and the
+minimization converges.
+</P>
+<P>Instead of a numeric value, N can be specifed as an <A HREF = "variable.html">equal-style
+variable</A>, which should be specified as v_name, where
 name is the variable name.  In this case, the variable is evaluated at
 the beginning of a run to determine the next timestep at which a
 restart file will be written out.  On that timestep, the variable will
 be evaluated again to determine the next timestep, etc.  Thus the
 variable should return timestep values.  See the stagger() and
-logfreq() and stride() math functions for <a class="reference internal" href="variable.html"><em>equal-style variables</em></a>, as examples of useful functions to use in
+logfreq() and stride() math functions for <A HREF = "variable.html">equal-style
+variables</A>, as examples of useful functions to use in
 this context.  Other similar math functions could easily be added as
-options for <a class="reference internal" href="variable.html"><em>equal-style variables</em></a>.</p>
-<p>For example, the following commands will write restart files
+options for <A HREF = "variable.html">equal-style variables</A>.
+</P>
+<P>For example, the following commands will write restart files 
 every step from 1100 to 1200, and could be useful for debugging
-a simulation where something goes wrong at step 1163:</p>
-<div class="highlight-python"><div class="highlight"><pre>variable     s equal stride(1100,1200,1)
-restart              v_s tmp.restart
-</pre></div>
-</div>
-<hr class="docutils" />
-<p>See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for information about
-what is stored in a restart file.</p>
-<p>Restart files can be read by a <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+a simulation where something goes wrong at step 1163:
+</P>
+<PRE>variable	s equal stride(1100,1200,1)
+restart		v_s tmp.restart 
+</PRE>
+<HR>
+
+<P>See the <A HREF = "read_restart.html">read_restart</A> command for information about
+what is stored in a restart file.  
+</P>
+<P>Restart files can be read by a <A HREF = "read_restart.html">read_restart</A>
 command to restart a simulation from a particular state.  Because the
 file is binary (to enable exact restarts), it may not be readable on
-another machine.  In this case, you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-r command-line switch</span></a> to convert a restart file to a data
-file.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Although the purpose of restart files is to enable
+another machine.  In this case, you can use the <A HREF = "Section_start.html#start_7">-r command-line
+switch</A> to convert a restart file to a data
+file.
+</P>
+<P>IMPORTANT NOTE: Although the purpose of restart files is to enable
 restarting a simulation from where it left off, not all information
 about a simulation is stored in the file.  For example, the list of
 fixes that were specified during the initial run is not stored, which
@@ -248,104 +146,42 @@ means the new input script must specify any fixes you want to use.
 Even when restart information is stored in the file, as it is for some
 fixes, commands may need to be re-specified in the new input script,
 in order to re-use that information.  See the
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for information about what is
-stored in a restart file.</p>
-</div>
-<hr class="docutils" />
-<p>The optional <em>nfile</em> or <em>fileper</em> keywords can be used in conjunction
-with the &#8220;%&#8221; wildcard character in the specified restart file name(s).
-As explained above, the &#8220;%&#8221; character causes the restart file to be
+<A HREF = "read_restart.html">read_restart</A> command for information about what is
+stored in a restart file.
+</P>
+<HR>
+
+<P>The optional <I>nfile</I> or <I>fileper</I> keywords can be used in conjunction
+with the "%" wildcard character in the specified restart file name(s).
+As explained above, the "%" character causes the restart file to be
 written in pieces, one piece for each of P processors.  By default P =
-the number of processors the simulation is running on.  The <em>nfile</em> or
-<em>fileper</em> keyword can be used to set P to a smaller value, which can
-be more efficient when running on a large number of processors.</p>
-<p>The <em>nfile</em> keyword sets P to the specified Nf value.  For example, if
+the number of processors the simulation is running on.  The <I>nfile</I> or
+<I>fileper</I> keyword can be used to set P to a smaller value, which can
+be more efficient when running on a large number of processors.
+</P>
+<P>The <I>nfile</I> keyword sets P to the specified Nf value.  For example, if
 Nf = 4, and the simulation is running on 100 processors, 4 files will
 be written, by processors 0,25,50,75.  Each will collect information
-from itself and the next 24 processors and write it to a restart file.</p>
-<p>For the <em>fileper</em> keyword, the specified value of Np means write one
+from itself and the next 24 processors and write it to a restart file.
+</P>
+<P>For the <I>fileper</I> keyword, the specified value of Np means write one
 file for every Np processors.  For example, if Np = 4, every 4th
 processor (0,4,8,12,etc) will collect information from itself and the
-next 3 processors and write it to a restart file.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>To write and read restart files in parallel with MPI-IO, the MPIIO
-package must be installed.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="write_restart.html"><em>write_restart</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>restart 0
-</pre></div>
-</div>
-</div>
-</div>
+next 3 processors and write it to a restart file.
+</P>
+<HR>
 
-
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\ No newline at end of file
+<P><B>Restrictions:</B>
+</P>
+<P>To write and read restart files in parallel with MPI-IO, the MPIIO
+package must be installed.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "write_restart.html">write_restart</A>, <A HREF = "read_restart.html">read_restart</A>
+</P>
+<P><B>Default:</B>
+</P>
+<PRE>restart 0 
+</PRE>
+</HTML>
diff --git a/doc/run.html b/doc/run.html
index b7ed152afd..3ccb7bb700 100644
--- a/doc/run.html
+++ b/doc/run.html
@@ -1,385 +1,215 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="run-command">
-<span id="index-0"></span><h1>run command<a class="headerlink" href="#run-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>run N keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>N = # of timesteps</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>upto</em> or <em>start</em> or <em>stop</em> or <em>pre</em> or <em>post</em> or <em>every</em></li>
-</ul>
-<pre class="literal-block">
-<em>upto</em> value = none
-  <em>start</em> value = N1
+
+
+<HR>
+
+<H3>run command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>run N keyword values ... 
+</PRE>
+<UL><LI>N = # of timesteps 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>upto</I> or <I>start</I> or <I>stop</I> or <I>pre</I> or <I>post</I> or <I>every</I> 
+
+<PRE>  <I>upto</I> value = none
+  <I>start</I> value = N1
     N1 = timestep at which 1st run started
-  <em>stop</em> value = N2
+  <I>stop</I> value = N2
     N2 = timestep at which last run will end
-  <em>pre</em> value = <em>no</em> or <em>yes</em>
-  <em>post</em> value = <em>no</em> or <em>yes</em>
-  <em>every</em> values = M c1 c2 ...
+  <I>pre</I> value = <I>no</I> or <I>yes</I>
+  <I>post</I> value = <I>no</I> or <I>yes</I> 
+  <I>every</I> values = M c1 c2 ...
     M = break the run into M-timestep segments and invoke one or more commands between each segment
     c1,c2,...,cN = one or more LAMMPS commands, each enclosed in quotes
-    c1 = NULL means no command will be invoked
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>run 10000
+    c1 = NULL means no command will be invoked 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>run 10000
 run 1000000 upto
 run 100 start 0 stop 1000
 run 1000 pre no post yes
-run 100000 start 0 stop 1000000 every 1000 &quot;print &#39;Protein Rg = $r&#39;&quot;
-run 100000 every 1000 NULL
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Run or continue dynamics for a specified number of timesteps.</p>
-<p>When the <a class="reference internal" href="run_style.html"><em>run style</em></a> is <em>respa</em>, N refers to outer
-loop (largest) timesteps.</p>
-<p>A value of N = 0 is acceptable; only the thermodynamics of the system
-are computed and printed without taking a timestep.</p>
-<p>The <em>upto</em> keyword means to perform a run starting at the current
+run 100000 start 0 stop 1000000 every 1000 "print 'Protein Rg = $r'"
+run 100000 every 1000 NULL 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Run or continue dynamics for a specified number of timesteps.
+</P>
+<P>When the <A HREF = "run_style.html">run style</A> is <I>respa</I>, N refers to outer
+loop (largest) timesteps.
+</P>
+<P>A value of N = 0 is acceptable; only the thermodynamics of the system
+are computed and printed without taking a timestep.
+</P>
+<P>The <I>upto</I> keyword means to perform a run starting at the current
 timestep up to the specified timestep.  E.g. if the current timestep
-is 10,000 and &#8220;run 100000 upto&#8221; is used, then an additional 90,000
+is 10,000 and "run 100000 upto" is used, then an additional 90,000
 timesteps will be run.  This can be useful for very long runs on a
 machine that allocates chunks of time and terminate your job when time
 is exceeded.  If you need to restart your script multiple times
 (reading in the last restart file), you can keep restarting your
 script with the same run command until the simulation finally
-completes.</p>
-<p>The <em>start</em> or <em>stop</em> keywords can be used if multiple runs are being
-performed and you want a <a class="reference internal" href="fix.html"><em>fix</em></a> command that changes some
+completes.
+</P>
+<P>The <I>start</I> or <I>stop</I> keywords can be used if multiple runs are being
+performed and you want a <A HREF = "fix.html">fix</A> command that changes some
 value over time (e.g. temperature) to make the change across the
 entire set of runs and not just a single run.  See the doc page for
-individual fixes to see which ones can be used with the <em>start/stop</em>
-keywords.</p>
-<p>For example, consider this fix followed by 10 run commands:</p>
-<div class="highlight-python"><div class="highlight"><pre>fix       1 all nvt 200.0 300.0 1.0
-run       1000 start 0 stop 10000
-run       1000 start 0 stop 10000
+individual fixes to see which ones can be used with the <I>start/stop</I>
+keywords.
+</P>
+<P>For example, consider this fix followed by 10 run commands:
+</P>
+<PRE>fix	     1 all nvt 200.0 300.0 1.0
+run	     1000 start 0 stop 10000
+run	     1000 start 0 stop 10000
 ...
-run       1000 start 0 stop 10000
-</pre></div>
-</div>
-<p>The NVT fix ramps the target temperature from 200.0 to 300.0 during a
+run	     1000 start 0 stop 10000 
+</PRE>
+<P>The NVT fix ramps the target temperature from 200.0 to 300.0 during a
 run.  If the run commands did not have the start/stop keywords (just
-&#8220;run 1000&#8221;), then the temperature would ramp from 200.0 to 300.0
+"run 1000"), then the temperature would ramp from 200.0 to 300.0
 during the 1000 steps of each run.  With the start/stop keywords, the
-ramping takes place over the 10000 steps of all runs together.</p>
-<p>The <em>pre</em> and <em>post</em> keywords can be used to streamline the setup,
+ramping takes place over the 10000 steps of all runs together.
+</P>
+<P>The <I>pre</I> and <I>post</I> keywords can be used to streamline the setup,
 clean-up, and associated output to the screen that happens before and
 after a run.  This can be useful if you wish to do many short runs in
 succession (e.g. LAMMPS is being called as a library which is doing
-other computations between successive short LAMMPS runs).</p>
-<p>By default (pre and post = yes), LAMMPS creates neighbor lists,
+other computations between successive short LAMMPS runs).
+</P>
+<P>By default (pre and post = yes), LAMMPS creates neighbor lists,
 computes forces, and imposes fix constraints before every run.  And
 after every run it gathers and prints timings statistics.  If a run is
 just a continuation of a previous run (i.e. no settings are changed),
 the initial computation is not necessary; the old neighbor list is
-still valid as are the forces.  So if <em>pre</em> is specified as &#8220;no&#8221; then
+still valid as are the forces.  So if <I>pre</I> is specified as "no" then
 the initial setup is skipped, except for printing thermodynamic info.
-Note that if <em>pre</em> is set to &#8220;no&#8221; for the very 1st run LAMMPS
+Note that if <I>pre</I> is set to "no" for the very 1st run LAMMPS
 performs, then it is overridden, since the initial setup computations
-must be done.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If your input script changes the system between 2
+must be done.
+</P>
+<P>IMPORTANT NOTE: If your input script changes the system between 2
 runs, then the initial setup must be performed to insure the change is
 recognized by all parts of the code that are affected.  Examples are
-adding a <a class="reference internal" href="fix.html"><em>fix</em></a> or <a class="reference internal" href="dump.html"><em>dump</em></a> or <a class="reference internal" href="compute.html"><em>compute</em></a>,
-changing a <a class="reference internal" href="neigh_modify.html"><em>neighbor</em></a> list parameter, or writing
+adding a <A HREF = "fix.html">fix</A> or <A HREF = "dump.html">dump</A> or <A HREF = "compute.html">compute</A>,
+changing a <A HREF = "neigh_modify.html">neighbor</A> list parameter, or writing
 restart file which can migrate atoms between processors.  LAMMPS has
 no easy way to check if this has happened, but it is an error to use
-the <em>pre no</em> option in this case.</p>
-</div>
-<p>If <em>post</em> is specified as &#8220;no&#8221;, the full timing summary is skipped;
-only a one-line summary timing is printed.</p>
-<p>The <em>every</em> keyword provides a means of breaking a LAMMPS run into a
+the <I>pre no</I> option in this case.
+</P>
+<P>If <I>post</I> is specified as "no", the full timing summary is skipped;
+only a one-line summary timing is printed.
+</P>
+<P>The <I>every</I> keyword provides a means of breaking a LAMMPS run into a
 series of shorter runs.  Optionally, one or more LAMMPS commands (c1,
 c2, ..., cN) will be executed in between the short runs.  If used, the
-<em>every</em> keyword must be the last keyword, since it has a variable
+<I>every</I> keyword must be the last keyword, since it has a variable
 number of arguments.  Each of the trailing arguments is a single
 LAMMPS command, and each command should be enclosed in quotes, so that
 the entire command will be treated as a single argument.  This will
 also prevent any variables in the command from being evaluated until
 it is executed multiple times during the run.  Note that if a command
-itself needs one of its arguments quoted (e.g. the <a class="reference internal" href="print.html"><em>print</em></a>
+itself needs one of its arguments quoted (e.g. the <A HREF = "print.html">print</A>
 command), then you can use a combination of single and double quotes,
-as in the example above or below.</p>
-<p>The <em>every</em> keyword is a means to avoid listing a long series of runs
+as in the example above or below.
+</P>
+<P>The <I>every</I> keyword is a means to avoid listing a long series of runs
 and interleaving commands in your input script.  For example, a
-<a class="reference internal" href="print.html"><em>print</em></a> command could be invoked or a <a class="reference internal" href="fix.html"><em>fix</em></a> could
+<A HREF = "print.html">print</A> command could be invoked or a <A HREF = "fix.html">fix</A> could
 be redefined, e.g. to reset a thermostat temperature.  Or this could
 be useful for invoking a command you have added to LAMMPS that wraps
 some other code (e.g. as a library) to perform a computation
-periodically during a long LAMMPS run.  See <a class="reference internal" href="Section_modify.html"><em>this section</em></a> of the documentation for info about how
-to add new commands to LAMMPS.  See <a class="reference internal" href="Section_howto.html#howto-10"><span>this section</span></a> of the documentation for ideas
-about how to couple LAMMPS to other codes.</p>
-<p>With the <em>every</em> option, N total steps are simulated, in shorter runs
+periodically during a long LAMMPS run.  See <A HREF = "Section_modify.html">this
+section</A> of the documentation for info about how
+to add new commands to LAMMPS.  See <A HREF = "Section_howto.html#howto_10">this
+section</A> of the documentation for ideas
+about how to couple LAMMPS to other codes.
+</P>
+<P>With the <I>every</I> option, N total steps are simulated, in shorter runs
 of M steps each.  After each M-length run, the specified commands are
 invoked.  If only a single command is specified as NULL, then no
-command is invoked.  Thus these lines:</p>
-<div class="highlight-python"><div class="highlight"><pre>variable q equal x[100]
-run 6000 every 2000 &quot;print &#39;Coord = $q&#39;&quot;
-</pre></div>
-</div>
-<p>are the equivalent of:</p>
-<div class="highlight-python"><div class="highlight"><pre>variable q equal x[100]
+command is invoked.  Thus these lines:
+</P>
+<PRE>variable q equal x[100]
+run 6000 every 2000 "print 'Coord = $q'" 
+</PRE>
+<P>are the equivalent of:
+</P>
+<PRE>variable q equal x[100]
 run 2000
-print &quot;Coord = $q&quot;
+print "Coord = $q"
 run 2000
-print &quot;Coord = $q&quot;
+print "Coord = $q"
 run 2000
-print &quot;Coord = $q&quot;
-</pre></div>
-</div>
-<p>which does 3 runs of 2000 steps and prints the x-coordinate of a
-particular atom between runs.  Note that the variable &#8220;$q&#8221; will
-be evaluated afresh each time the print command is executed.</p>
-<p>Note that by using the line continuation character &#8220;&amp;&#8221;, the run every
+print "Coord = $q" 
+</PRE>
+<P>which does 3 runs of 2000 steps and prints the x-coordinate of a
+particular atom between runs.  Note that the variable "$q" will
+be evaluated afresh each time the print command is executed.
+</P>
+<P>Note that by using the line continuation character "&", the run every
 command can be spread across many lines, though it is still a single
-command:</p>
-<div class="highlight-python"><div class="highlight"><pre>run 100000 every 1000 &amp;
-  &quot;print &#39;Minimum value = $a&#39;&quot; &amp;
-  &quot;print &#39;Maximum value = $b&#39;&quot; &amp;
-  &quot;print &#39;Temp = $c&#39;&quot; &amp;
-  &quot;print &#39;Press = $d&#39;&quot;
-</pre></div>
-</div>
-<p>If the <em>pre</em> and <em>post</em> options are set to &#8220;no&#8221; when used with the
-<em>every</em> keyword, then the 1st run will do the full setup and the last
+command:
+</P>
+<PRE>run 100000 every 1000 &
+  "print 'Minimum value = $a'" &
+  "print 'Maximum value = $b'" &
+  "print 'Temp = $c'" &
+  "print 'Press = $d'" 
+</PRE>
+<P>If the <I>pre</I> and <I>post</I> options are set to "no" when used with the
+<I>every</I> keyword, then the 1st run will do the full setup and the last
 run will print the full timing summary, but these operations will be
-skipped for intermediate runs.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">You might hope to specify a command that exits the run
-by jumping out of the loop, e.g.</p>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>variable t equal temp
-run 10000 every 100 &quot;if &#39;$t &lt; 300.0&#39; then &#39;jump SELF afterrun&#39;&quot;
-</pre></div>
-</div>
-<p>Unfortunately this will not currently work.  The run command simply
+skipped for intermediate runs.
+</P>
+<P>IMPORTANT NOTE: You might hope to specify a command that exits the run
+by jumping out of the loop, e.g.
+</P>
+<PRE>variable t equal temp
+run 10000 every 100 "if '$t < 300.0' then 'jump SELF afterrun'" 
+</PRE>
+<P>Unfortunately this will not currently work.  The run command simply
 executes each command one at a time each time it pauses, then
 continues the run.  You can replace the jump command with a simple
-<a class="reference internal" href="quit.html"><em>quit</em></a> command and cause LAMMPS to exit during the
-middle of a run when the condition is met.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>When not using the <em>upto</em> keyword, the number of specified timesteps N
+<A HREF = "quit.html">quit</A> command and cause LAMMPS to exit during the
+middle of a run when the condition is met.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>When not using the <I>upto</I> keyword, the number of specified timesteps N
 must fit in a signed 32-bit integer, so you are limited to slightly
-more than 2 billion steps (2^31) in a single run.  When using <em>upto</em>,
+more than 2 billion steps (2^31) in a single run.  When using <I>upto</I>,
 N can be larger than a signed 32-bit integer, however the difference
 between N and the current timestep must still be no larger than
-2^31 steps.</p>
-<p>However, with or without the <em>upto</em> keyword, you can perform
+2^31 steps.  
+</P>
+<P>However, with or without the <I>upto</I> keyword, you can perform
 successive runs to run a simulation for any number of steps (ok, up to
 2^63 total steps).  I.e. the timestep counter within LAMMPS is a
-64-bit signed integer.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="minimize.html"><em>minimize</em></a>, <a class="reference internal" href="run_style.html"><em>run_style</em></a>,
-<a class="reference internal" href="temper.html"><em>temper</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are start = the current timestep, stop = current
-timestep + N, pre = yes, and post = yes.</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
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-        &copy; Copyright .
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\ No newline at end of file
+64-bit signed integer.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "minimize.html">minimize</A>, <A HREF = "run_style.html">run_style</A>,
+<A HREF = "temper.html">temper</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are start = the current timestep, stop = current
+timestep + N, pre = yes, and post = yes.
+</P>
+</HTML>
diff --git a/doc/run_style.html b/doc/run_style.html
index 0e9c499bdc..2e12bbac8c 100644
--- a/doc/run_style.html
+++ b/doc/run_style.html
@@ -1,303 +1,201 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="run-style-command">
-<span id="index-0"></span><h1>run_style command<a class="headerlink" href="#run-style-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>run_style style args
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>verlet</em> or <em>verlet/split</em> or <em>respa</em> or <em>respa/omp</em></li>
-</ul>
-<pre class="literal-block">
-<em>verlet</em> args = none
-  <em>verlet/split</em> args = none
-  <em>respa</em> args = N n1 n2 ... keyword values ...
+
+
+<HR>
+
+<H3>run_style command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>run_style style args 
+</PRE>
+<UL><LI>style = <I>verlet</I> or <I>verlet/split</I> or <I>respa</I> or <I>respa/omp</I> 
+
+<PRE>  <I>verlet</I> args = none
+  <I>verlet/split</I> args = none
+  <I>respa</I> args = N n1 n2 ... keyword values ...
     N = # of levels of rRESPA
     n1, n2, ... = loop factor between rRESPA levels (N-1 values)
     zero or more keyword/value pairings may be appended to the loop factors
-    keyword = <em>bond</em> or <em>angle</em> or <em>dihedral</em> or <em>improper</em> or
-           <em>pair</em> or <em>inner</em> or <em>middle</em> or <em>outer</em> or <em>hybrid</em> or <em>kspace</em>
-      <em>bond</em> value = M
+    keyword = <I>bond</I> or <I>angle</I> or <I>dihedral</I> or <I>improper</I> or
+	      <I>pair</I> or <I>inner</I> or <I>middle</I> or <I>outer</I> or <I>hybrid</I> or <I>kspace</I>
+      <I>bond</I> value = M
         M = which level (1-N) to compute bond forces in
-      <em>angle</em> value = M
+      <I>angle</I> value = M
         M = which level (1-N) to compute angle forces in
-      <em>dihedral</em> value = M
+      <I>dihedral</I> value = M
         M = which level (1-N) to compute dihedral forces in
-      <em>improper</em> value = M
+      <I>improper</I> value = M
         M = which level (1-N) to compute improper forces in
-      <em>pair</em> value = M
+      <I>pair</I> value = M
         M = which level (1-N) to compute pair forces in
-      <em>inner</em> values = M cut1 cut2
+      <I>inner</I> values = M cut1 cut2
         M = which level (1-N) to compute pair inner forces in
-     cut1 = inner cutoff between pair inner and
-            pair middle or outer  (distance units)
-     cut2 = outer cutoff between pair inner and
-            pair middle or outer  (distance units)
-      <em>middle</em> values = M cut1 cut2
+	cut1 = inner cutoff between pair inner and
+	       pair middle or outer  (distance units)
+	cut2 = outer cutoff between pair inner and
+	       pair middle or outer  (distance units)
+      <I>middle</I> values = M cut1 cut2
         M = which level (1-N) to compute pair middle forces in
-     cut1 = inner cutoff between pair middle and pair outer (distance units)
-     cut2 = outer cutoff between pair middle and pair outer (distance units)
-      <em>outer</em> value = M
+	cut1 = inner cutoff between pair middle and pair outer (distance units)
+	cut2 = outer cutoff between pair middle and pair outer (distance units)
+      <I>outer</I> value = M
         M = which level (1-N) to compute pair outer forces in
-      <em>hybrid</em> values = M1 [M2 ...] (as many values as there are hybrid sub-styles
+      <I>hybrid</I> values = M1 [M2 ...] (as many values as there are hybrid sub-styles 
         M1 = which level (1-N) to compute the first pair_style hybrid sub-style in
         M2 = which level (1-N) to compute the second pair_style hybrid sub-style in
         ...
-      <em>kspace</em> value = M
-        M = which level (1-N) to compute kspace forces in
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>run_style verlet
+      <I>kspace</I> value = M
+        M = which level (1-N) to compute kspace forces in 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>run_style verlet
 run_style respa 4 2 2 2 bond 1 dihedral 2 pair 3 kspace 4
-run_style respa 4 2 2 2 bond 1 dihedral 2 inner 3 5.0 6.0 outer 4 kspace 4
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>run_style respa 3 4 2 bond 1 hybrid 2 2 1 kspace 3
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Choose the style of time integrator used for molecular dynamics
-simulations performed by LAMMPS.</p>
-<p>The <em>verlet</em> style is a standard velocity-Verlet integrator.</p>
-<hr class="docutils" />
-<p>The <em>verlet/split</em> style is also a velocity-Verlet integrator, but it
+run_style respa 4 2 2 2 bond 1 dihedral 2 inner 3 5.0 6.0 outer 4 kspace 4 
+</PRE>
+<PRE>run_style respa 3 4 2 bond 1 hybrid 2 2 1 kspace 3 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Choose the style of time integrator used for molecular dynamics
+simulations performed by LAMMPS.
+</P>
+<P>The <I>verlet</I> style is a standard velocity-Verlet integrator.
+</P>
+<HR>
+
+<P>The <I>verlet/split</I> style is also a velocity-Verlet integrator, but it
 splits the force calculation within each timestep over 2 partitions of
-processors.  See <a class="reference internal" href="Section_start.html#start-7"><span>Section_start 6</span></a> for an
-explanation of the -partition command-line switch.</p>
-<p>Specifically, this style performs all computation except the
-<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> portion of the force field on the 1st
-partition.  This include the <a class="reference internal" href="pair_style.html"><em>pair style</em></a>, <a class="reference internal" href="bond_style.html"><em>bond style</em></a>, <a class="reference internal" href="neighbor.html"><em>neighbor list building</em></a>,
-<a class="reference internal" href="fix.html"><em>fixes</em></a> including time intergration, and output.  The
-<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> portion of the calculation is
-performed on the 2nd partition.</p>
-<p>This is most useful for the PPPM kspace_style when its performance on
+processors.  See <A HREF = "Section_start.html#start_7">Section_start 6</A> for an
+explanation of the -partition command-line switch.
+</P>
+<P>Specifically, this style performs all computation except the
+<A HREF = "kspace_style.html">kspace_style</A> portion of the force field on the 1st
+partition.  This include the <A HREF = "pair_style.html">pair style</A>, <A HREF = "bond_style.html">bond
+style</A>, <A HREF = "neighbor.html">neighbor list building</A>,
+<A HREF = "fix.html">fixes</A> including time intergration, and output.  The
+<A HREF = "kspace_style.html">kspace_style</A> portion of the calculation is
+performed on the 2nd partition.
+</P>
+<P>This is most useful for the PPPM kspace_style when its performance on
 a large number of processors degrades due to the cost of communication
 in its 3d FFTs.  In this scenario, splitting your P total processors
 into 2 subsets of processors, P1 in the 1st partition and P2 in the
 2nd partition, can enable your simulation to run faster.  This is
 because the long-range forces in PPPM can be calculated at the same
 time as pair-wise and bonded forces are being calculated, and the FFTs
-can actually speed up when running on fewer processors.</p>
-<p>To use this style, you must define 2 partitions where P1 is a multiple
+can actually speed up when running on fewer processors.
+</P>
+<P>To use this style, you must define 2 partitions where P1 is a multiple
 of P2.  Typically having P1 be 3x larger than P2 is a good choice.
 The 3d processor layouts in each partition must overlay in the
 following sense.  If P1 is a Px1 by Py1 by Pz1 grid, and P2 = Px2 by
 Py2 by Pz2, then Px1 must be an integer multiple of Px2, and similarly
-for Py1 a multiple of Py2, and Pz1 a multiple of Pz2.</p>
-<p>Typically the best way to do this is to let the 1st partition choose
-its onn optimal layout, then require the 2nd partition&#8217;s layout to
+for Py1 a multiple of Py2, and Pz1 a multiple of Pz2.
+</P>
+<P>Typically the best way to do this is to let the 1st partition choose
+its onn optimal layout, then require the 2nd partition's layout to
 match the integer multiple constraint.  See the
-<a class="reference internal" href="processors.html"><em>processors</em></a> command with its <em>part</em> keyword for a way
-to control this, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>procssors * * * part 1 2 multiple
-</pre></div>
-</div>
-<p>You can also use the <a class="reference internal" href="partition.html"><em>partition</em></a> command to explicitly
+<A HREF = "processors.html">processors</A> command with its <I>part</I> keyword for a way
+to control this, e.g.
+</P>
+<PRE>procssors * * * part 1 2 multiple 
+</PRE>
+<P>You can also use the <A HREF = "partition.html">partition</A> command to explicitly
 specity the processor layout on each partition.  E.g. for 2 partitions
-of 60 and 15 processors each:</p>
-<div class="highlight-python"><div class="highlight"><pre>partition yes 1 processors 3 4 5
-partition yes 2 processors 3 1 5
-</pre></div>
-</div>
-<p>When you run in 2-partition mode with the <em>verlet/split</em> style, the
+of 60 and 15 processors each:
+</P>
+<PRE>partition yes 1 processors 3 4 5
+partition yes 2 processors 3 1 5 
+</PRE>
+<P>When you run in 2-partition mode with the <I>verlet/split</I> style, the
 thermodyanmic data for the entire simulation will be output to the log
 and screen file of the 1st partition, which are log.lammps.0 and
-screen.0 by default; see the &#8220;-plog and -pscreen command-line
-switches&#8221;Section_start.html#start_7 to change this.  The log and
+screen.0 by default; see the "-plog and -pscreen command-line
+switches"Section_start.html#start_7 to change this.  The log and
 screen file for the 2nd partition will not contain thermodynamic
-output beyone the 1st timestep of the run.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-performance details of the speed-up offered by the <em>verlet/split</em>
+output beyone the 1st timestep of the run.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+performance details of the speed-up offered by the <I>verlet/split</I>
 style.  One important performance consideration is the assignemnt of
 logical processors in the 2 partitions to the physical cores of a
-parallel machine.  The <a class="reference internal" href="processors.html"><em>processors</em></a> command has
+parallel machine.  The <A HREF = "processors.html">processors</A> command has
 options to support this, and strategies are discussed in
-<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.</p>
-<hr class="docutils" />
-<p>The <em>respa</em> style implements the rRESPA multi-timescale integrator
-<a class="reference internal" href="#tuckerman"><span>(Tuckerman)</span></a> with N hierarchical levels, where level 1 is
+<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.
+</P>
+<HR>
+
+<P>The <I>respa</I> style implements the rRESPA multi-timescale integrator
+<A HREF = "#Tuckerman">(Tuckerman)</A> with N hierarchical levels, where level 1 is
 the innermost loop (shortest timestep) and level N is the outermost
 loop (largest timestep).  The loop factor arguments specify what the
 looping factor is between levels.  N1 specifies the number of
 iterations of level 1 for a single iteration of level 2, N2 is the
 iterations of level 2 per iteration of level 3, etc.  N-1 looping
-parameters must be specified.</p>
-<p>The <a class="reference internal" href="timestep.html"><em>timestep</em></a> command sets the timestep for the
+parameters must be specified.
+</P>
+<P>The <A HREF = "timestep.html">timestep</A> command sets the timestep for the
 outermost rRESPA level.  Thus if the example command above for a
 4-level rRESPA had an outer timestep of 4.0 fmsec, the inner timestep
 would be 8x smaller or 0.5 fmsec.  All other LAMMPS commands that
-specify number of timesteps (e.g. <a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a>
-parameters, <a class="reference internal" href="dump.html"><em>dump</em></a> every N timesteps, etc) refer to the
-outermost timesteps.</p>
-<p>The rRESPA keywords enable you to specify at what level of the
+specify number of timesteps (e.g. <A HREF = "neigh_modify.html">neigh_modify</A>
+parameters, <A HREF = "dump.html">dump</A> every N timesteps, etc) refer to the
+outermost timesteps.
+</P>
+<P>The rRESPA keywords enable you to specify at what level of the
 hierarchy various forces will be computed.  If not specified, the
 defaults are that bond forces are computed at level 1 (innermost
 loop), angle forces are computed where bond forces are, dihedral
 forces are computed where angle forces are, improper forces are
 computed where dihedral forces are, pair forces are computed at the
 outermost level, and kspace forces are computed where pair forces are.
-The inner, middle, outer forces have no defaults.</p>
-<p>The <em>inner</em> and <em>middle</em> keywords take additional arguments for
+The inner, middle, outer forces have no defaults.
+</P>
+<P>The <I>inner</I> and <I>middle</I> keywords take additional arguments for
 cutoffs that are used by the pairwise force computations.  If the 2
-cutoffs for <em>inner</em> are 5.0 and 6.0, this means that all pairs up to
+cutoffs for <I>inner</I> are 5.0 and 6.0, this means that all pairs up to
 6.0 apart are computed by the inner force.  Those between 5.0 and 6.0
 have their force go ramped to 0.0 so the overlap with the next regime
 (middle or outer) is smooth.  The next regime (middle or outer) will
 compute forces for all pairs from 5.0 outward, with those from 5.0 to
-6.0 having their value ramped in an inverse manner.</p>
-<p>Only some pair potentials support the use of the <em>inner</em> and <em>middle</em>
-and <em>outer</em> keywords.  If not, only the <em>pair</em> keyword can be used
+6.0 having their value ramped in an inverse manner.
+</P>
+<P>Only some pair potentials support the use of the <I>inner</I> and <I>middle</I>
+and <I>outer</I> keywords.  If not, only the <I>pair</I> keyword can be used
 with that pair style, meaning all pairwise forces are computed at the
 same rRESPA level.  See the doc pages for individual pair styles for
-details.i</p>
-<p>Another variant to use pair potentials in rRESPA is with the <em>hybrid</em>
-keyword, which requires the use of a <a class="reference internal" href="pair_hybrid.html"><em>hybrid pair_style</em></a>
+details.i
+</P>
+<P>Another variant to use pair potentials in rRESPA is with the <I>hybrid</I>
+keyword, which requires the use of a <A HREF = "pair_hybrid.html">hybrid pair_style</A>
 In this scenario, different sub-styles of the hybrid pair style are
 evaluated at different rRESPA levels. Thus the hybrid keyword requires
 as many level assignments as there are hybrid substyles which designate
 the respective sub-styles to the rRESPA level according to their order
-of definition in the pair_style command. Since the <em>hybrid</em> designates
-pair force computations, it is mututally exclusive with either the <em>pair</em>
-or the <em>inner</em>/<em>middle</em>/<em>outer</em> keywords.</p>
-<p>When using rRESPA (or for any MD simulation) care must be taken to
+of definition in the pair_style command. Since the <I>hybrid</I> designates
+pair force computations, it is mututally exclusive with either the <I>pair</I>
+or the <I>inner</I>/<I>middle</I>/<I>outer</I> keywords.
+</P>
+<P>When using rRESPA (or for any MD simulation) care must be taken to
 choose a timestep size(s) that insures the Hamiltonian for the chosen
 ensemble is conserved.  For the constant NVE ensemble, total energy
-must be conserved.  Unfortunately, it is difficult to know <em>a priori</em>
+must be conserved.  Unfortunately, it is difficult to know <I>a priori</I>
 how well energy will be conserved, and a fairly long test simulation
 (~10 ps) is usually necessary in order to verify that no long-term
-drift in energy occurs with the trial set of parameters.</p>
-<p>With that caveat, a few rules-of-thumb may be useful in selecting
-<em>respa</em> settings.  The following applies mostly to biomolecular
+drift in energy occurs with the trial set of parameters.
+</P>
+<P>With that caveat, a few rules-of-thumb may be useful in selecting
+<I>respa</I> settings.  The following applies mostly to biomolecular
 simulations using the CHARMM or a similar all-atom force field, but
 the concepts are adaptable to other problems.  Without SHAKE, bonds
 involving hydrogen atoms exhibit high-frequency vibrations and require
@@ -307,18 +205,19 @@ impropers, and dihedrals can be computed on this innermost 0.5 fmsec
 step.  The outermost timestep cannot be greater than 4.0 fmsec without
 risking energy drift.  Smooth switching of forces between the levels
 of the rRESPA hierarchy is also necessary to avoid drift, and a 1-2
-angstrom &#8220;healing distance&#8221; (the distance between the outer and inner
+angstrom "healing distance" (the distance between the outer and inner
 cutoffs) works reasonably well.  We thus recommend the following
-settings for use of the <em>respa</em> style without SHAKE in biomolecular
-simulations:</p>
-<div class="highlight-python"><div class="highlight"><pre>timestep  4.0
-run_style respa 4 2 2 2 inner 2 4.5 6.0 middle 3 8.0 10.0 outer 4
-</pre></div>
-</div>
-<p>With these settings, users can expect good energy conservation and
-roughly a 2.5 fold speedup over the <em>verlet</em> style with a 0.5 fmsec
-timestep.</p>
-<p>If SHAKE is used with the <em>respa</em> style, time reversibility is lost,
+settings for use of the <I>respa</I> style without SHAKE in biomolecular
+simulations:
+</P>
+<PRE>timestep  4.0
+run_style respa 4 2 2 2 inner 2 4.5 6.0 middle 3 8.0 10.0 outer 4 
+</PRE>
+<P>With these settings, users can expect good energy conservation and
+roughly a 2.5 fold speedup over the <I>verlet</I> style with a 0.5 fmsec
+timestep.
+</P>
+<P>If SHAKE is used with the <I>respa</I> style, time reversibility is lost,
 but substantially longer time steps can be achieved.  For biomolecular
 simulations using the CHARMM or similar all-atom force field, bonds
 involving hydrogen atoms exhibit high frequency vibrations and require
@@ -328,128 +227,72 @@ the modes are coupled.  It is therefore desirable to use SHAKE with
 respa in order to freeze out these high frequency motions and increase
 the size of the time steps in the respa hierarchy.  The following
 settings can be used for biomolecular simulations with SHAKE and
-rRESPA:</p>
-<div class="highlight-python"><div class="highlight"><pre>fix             2 all shake 0.000001 500 0 m 1.0 a 1
+rRESPA:
+</P>
+<PRE>fix             2 all shake 0.000001 500 0 m 1.0 a 1
 timestep        4.0
-run_style    respa 2 2 inner 1 4.0 5.0 outer 2
-</pre></div>
-</div>
-<p>With these settings, users can expect good energy conservation and
-roughly a 1.5 fold speedup over the <em>verlet</em> style with SHAKE and a
-2.0 fmsec timestep.</p>
-<p>For non-biomolecular simulations, the <em>respa</em> style can be
+run_style	respa 2 2 inner 1 4.0 5.0 outer 2 
+</PRE>
+<P>With these settings, users can expect good energy conservation and
+roughly a 1.5 fold speedup over the <I>verlet</I> style with SHAKE and a
+2.0 fmsec timestep.
+</P>
+<P>For non-biomolecular simulations, the <I>respa</I> style can be
 advantageous if there is a clear separation of time scales - fast and
 slow modes in the simulation.  Even a LJ system can benefit from
 rRESPA if the interactions are divided by the inner, middle and outer
 keywords.  A 2-fold or more speedup can be obtained while maintaining
 good energy conservation.  In real units, for a pure LJ fluid at
 liquid density, with a sigma of 3.0 angstroms, and epsilon of 0.1
-Kcal/mol, the following settings seem to work well:</p>
-<div class="highlight-python"><div class="highlight"><pre>timestep  36.0
-run_style respa 3 3 4 inner 1 3.0 4.0 middle 2 6.0 7.0 outer 3
-</pre></div>
-</div>
-<hr class="docutils" />
-<p>The <em>respa/omp</em> styles is a variant of <em>respa</em> adapted for use with
-pair, bond, angle, dihedral, improper, or kspace styles with an <em>omp</em>
-suffix. It is functionally equivalent to <em>respa</em> but performs additional
-operations required for managing <em>omp</em> styles. For more on <em>omp</em> styles
-see the <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.
+Kcal/mol, the following settings seem to work well:
+</P>
+<PRE>timestep  36.0  
+run_style respa 3 3 4 inner 1 3.0 4.0 middle 2 6.0 7.0 outer 3 
+</PRE>
+<HR>
+
+<P>The <I>respa/omp</I> styles is a variant of <I>respa</I> adapted for use with
+pair, bond, angle, dihedral, improper, or kspace styles with an <I>omp</I>
+suffix. It is functionally equivalent to <I>respa</I> but performs additional
+operations required for managing <I>omp</I> styles. For more on <I>omp</I> styles
+see the <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.
 Accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.</p>
-<p>You can specify <em>respa/omp</em> explicitly in your input script, or
-you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a>
-when you invoke LAMMPS, or you can use the <a class="reference internal" href="suffix.html"><em>suffix</em></a>
-command in your input script.</p>
-<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
-more instructions on how to use the accelerated styles effectively.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>The <em>verlet/split</em> style can only be used if LAMMPS was built with the
-REPLICA package. Correspondingly the <em>respa/omp</em> style is available only
-if the USER-OMP package was included. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
-section for more info on packages.</p>
-<p>Whenever using rRESPA, the user should experiment with trade-offs in
+results, except for round-off and precision issues.
+</P>
+<P>You can specify <I>respa/omp</I> explicitly in your input script, or
+you can use the <A HREF = "Section_start.html#start_7">-suffix command-line switch</A>
+when you invoke LAMMPS, or you can use the <A HREF = "suffix.html">suffix</A>
+command in your input script.
+</P>
+<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
+more instructions on how to use the accelerated styles effectively.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>The <I>verlet/split</I> style can only be used if LAMMPS was built with the
+REPLICA package. Correspondingly the <I>respa/omp</I> style is available only
+if the USER-OMP package was included. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
+section for more info on packages.
+</P>
+<P>Whenever using rRESPA, the user should experiment with trade-offs in
 speed and accuracy for their system, and verify that they are
-conserving energy to adequate precision.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="timestep.html"><em>timestep</em></a>, <a class="reference internal" href="run.html"><em>run</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>run_style verlet
-</pre></div>
-</div>
-<hr class="docutils" />
-<p id="tuckerman"><strong>(Tuckerman)</strong> Tuckerman, Berne and Martyna, J Chem Phys, 97, p 1990
-(1992).</p>
-</div>
-</div>
+conserving energy to adequate precision.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "timestep.html">timestep</A>, <A HREF = "run.html">run</A>
+</P>
+<P><B>Default:</B>
+</P>
+<PRE>run_style verlet 
+</PRE>
+<HR>
 
+<A NAME = "Tuckerman"></A>
 
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\ No newline at end of file
+<P><B>(Tuckerman)</B> Tuckerman, Berne and Martyna, J Chem Phys, 97, p 1990
+(1992).
+</P>
+</HTML>
diff --git a/doc/set.html b/doc/set.html
index d0c30f8dca..e314b1f62c 100644
--- a/doc/set.html
+++ b/doc/set.html
@@ -1,219 +1,98 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="set-command">
-<span id="index-0"></span><h1>set command<a class="headerlink" href="#set-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>set style ID keyword values ...
-</pre></div>
-</div>
-<ul>
-<li><p class="first">style = <em>atom</em> or <em>type</em> or <em>mol</em> or <em>group</em> or <em>region</em></p>
-</li>
-<li><p class="first">ID = atom ID range or type range or mol ID range or group ID or region ID</p>
-</li>
-<li><p class="first">one or more keyword/value pairs may be appended</p>
-</li>
-<li><dl class="first docutils">
-<dt>keyword = <em>type</em> or <em>type/fraction</em> or <em>mol</em> or <em>x</em> or <em>y</em> or <em>z</em> or           <em>charge</em> or <em>dipole</em> or <em>dipole/random</em> or <em>quat</em> or     <em>quat/random</em> or <em>diameter</em> or <em>shape</em> or       <em>length</em> or <em>tri</em> or <em>theta</em> or <em>angmom</em> or     <em>mass</em> or <em>density</em> or <em>volume</em> or <em>image</em> or</dt>
-<dd><p class="first last"><em>bond</em> or <em>angle</em> or <em>dihedral</em> or <em>improper</em> or
-<em>meso_e</em> or <em>meso_cv</em> or <em>meso_rho</em> or <em>i_name</em> or <em>d_name</em></p>
-</dd>
-</dl>
-</li>
-</ul>
-<pre class="literal-block">
-<em>type</em> value = atom type
+
+
+<HR>
+
+<H3>set command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>set style ID keyword values ... 
+</PRE>
+<UL><LI>style = <I>atom</I> or <I>type</I> or <I>mol</I> or <I>group</I> or <I>region</I> 
+
+<LI>ID = atom ID range or type range or mol ID range or group ID or region ID 
+
+<LI>one or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>type</I> or <I>type/fraction</I> or <I>mol</I> or <I>x</I> or <I>y</I> or <I>z</I> or           <I>charge</I> or <I>dipole</I> or <I>dipole/random</I> or <I>quat</I> or 	  <I>quat/random</I> or <I>diameter</I> or <I>shape</I> or 	  <I>length</I> or <I>tri</I> or <I>theta</I> or <I>angmom</I> or 	  <I>mass</I> or <I>density</I> or <I>volume</I> or <I>image</I> or
+	  <I>bond</I> or <I>angle</I> or <I>dihedral</I> or <I>improper</I> or
+	  <I>meso_e</I> or <I>meso_cv</I> or <I>meso_rho</I> or <I>i_name</I> or <I>d_name</I> 
+
+<PRE>  <I>type</I> value = atom type
     value can be an atom-style variable (see below)
-  <em>type/fraction</em> values = type fraction seed
+  <I>type/fraction</I> values = type fraction seed
     type = new atom type
     fraction = fraction of selected atoms to set to new atom type
     seed = random # seed (positive integer)
-  <em>mol</em> value = molecule ID
+  <I>mol</I> value = molecule ID
     value can be an atom-style variable (see below)
-  <em>x</em>,*y*,*z* value = atom coordinate (distance units)
+  <I>x</I>,<I>y</I>,<I>z</I> value = atom coordinate (distance units)
     value can be an atom-style variable (see below)
-  <em>charge</em> value = atomic charge (charge units)
+  <I>charge</I> value = atomic charge (charge units)
     value can be an atom-style variable (see below)
-  <em>dipole</em> values = x y z
+  <I>dipole</I> values = x y z
     x,y,z = orientation of dipole moment vector
     any of x,y,z can be an atom-style variable (see below)
-  <em>dipole/random</em> value = seed Dlen
+  <I>dipole/random</I> value = seed Dlen
     seed = random # seed (positive integer) for dipole moment orientations
     Dlen = magnitude of dipole moment (dipole units)
-  <em>quat</em> values = a b c theta
+  <I>quat</I> values = a b c theta
     a,b,c = unit vector to rotate particle around via right-hand rule
     theta = rotation angle (degrees)
     any of a,b,c,theta can be an atom-style variable (see below)
-  <em>quat/random</em> value = seed
+  <I>quat/random</I> value = seed
     seed = random # seed (positive integer) for quaternion orientations
-  <em>diameter</em> value = diameter of spherical particle (distance units)
+  <I>diameter</I> value = diameter of spherical particle (distance units)
     value can be an atom-style variable (see below)
-  <em>shape</em> value = Sx Sy Sz
+  <I>shape</I> value = Sx Sy Sz
     Sx,Sy,Sz = 3 diameters of ellipsoid (distance units)
-  <em>length</em> value = len
+  <I>length</I> value = len
     len = length of line segment (distance units)
     len can be an atom-style variable (see below)
-  <em>tri</em> value = side
+  <I>tri</I> value = side
     side = side length of equilateral triangle (distance units)
     side can be an atom-style variable (see below)
-  <em>theta</em> value = angle (degrees)
+  <I>theta</I> value = angle (degrees)
     angle = orientation of line segment with respect to x-axis
     angle can be an atom-style variable (see below)
-  <em>angmom</em> values = Lx Ly Lz
+  <I>angmom</I> values = Lx Ly Lz
     Lx,Ly,Lz = components of angular momentum vector (distance-mass-velocity units)
     any of Lx,Ly,Lz can be an atom-style variable (see below)
-  <em>mass</em> value = per-atom mass (mass units)
+  <I>mass</I> value = per-atom mass (mass units)
     value can be an atom-style variable (see below)
-  <em>density</em> value = particle density for sphere or ellipsoid (mass/distance^3 or mass/distance^2 or mass/distance units, depending on dimensionality of particle)
+  <I>density</I> value = particle density for sphere or ellipsoid (mass/distance^3 or mass/distance^2 or mass/distance units, depending on dimensionality of particle)
     value can be an atom-style variable (see below)
-  <em>volume</em> value = particle volume for Peridynamic particle (distance^3 units)
+  <I>volume</I> value = particle volume for Peridynamic particle (distance^3 units)
     value can be an atom-style variable (see below)
-  <em>image</em> nx ny nz
+  <I>image</I> nx ny nz
     nx,ny,nz = which periodic image of the simulation box the atom is in
-  <em>bond</em> value = bond type for all bonds between selected atoms
-  <em>angle</em> value = angle type for all angles between selected atoms
-  <em>dihedral</em> value = dihedral type for all dihedrals between selected atoms
-  <em>improper</em> value = improper type for all impropers between selected atoms
-  <em>meso_e</em> value = energy of SPH particles (need units)
+  <I>bond</I> value = bond type for all bonds between selected atoms
+  <I>angle</I> value = angle type for all angles between selected atoms
+  <I>dihedral</I> value = dihedral type for all dihedrals between selected atoms
+  <I>improper</I> value = improper type for all impropers between selected atoms
+  <I>meso_e</I> value = energy of SPH particles (need units)
     value can be an atom-style variable (see below)
-  <em>meso_cv</em> value = heat capacity of SPH particles (need units)
+  <I>meso_cv</I> value = heat capacity of SPH particles (need units)
     value can be an atom-style variable (see below)
-  <em>meso_rho</em> value = density of SPH particles (need units)
+  <I>meso_rho</I> value = density of SPH particles (need units)
     value can be an atom-style variable (see below)
-  <em>i_name</em> value = value for custom integer vector with name
+  <I>i_name</I> value = value for custom integer vector with name
     value can be an atom-style variable (see below)
-  <em>d_name</em> value = value for custom floating-point vector with name
-    value can be an atom-style variable (see below)
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>set group solvent type 2
+  <I>d_name</I> value = value for custom floating-point vector with name
+    value can be an atom-style variable (see below) 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>set group solvent type 2
 set group solvent type/fraction 2 0.5 12393
 set group edge bond 4
 set region half charge 0.5
@@ -221,155 +100,179 @@ set type 3 charge 0.5
 set type 1*3 charge 0.5
 set atom * charge v_atomfile
 set atom 100*200 x 0.5 y 1.0
-set atom 1492 type 3
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Set one or more properties of one or more atoms.  Since atom
-properties are initially assigned by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>,
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> or <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>
+set atom 1492 type 3 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Set one or more properties of one or more atoms.  Since atom
+properties are initially assigned by the <A HREF = "read_data.html">read_data</A>,
+<A HREF = "read_restart.html">read_restart</A> or <A HREF = "create_atoms.html">create_atoms</A>
 commands, this command changes those assignments.  This can be useful
 for overriding the default values assigned by the
-<a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command (e.g. charge = 0.0).  It can
+<A HREF = "create_atoms.html">create_atoms</A> command (e.g. charge = 0.0).  It can
 be useful for altering pairwise and molecular force interactions,
 since force-field coefficients are defined in terms of types.  It can
 be used to change the labeling of atoms by atom type or molecule ID
-when they are output in <a class="reference internal" href="dump.html"><em>dump</em></a> files.  It can also be useful
+when they are output in <A HREF = "dump.html">dump</A> files.  It can also be useful
 for debugging purposes; i.e. positioning an atom at a precise location
-to compute subsequent forces or energy.</p>
-<p>Note that the <em>style</em> and <em>ID</em> arguments determine which atoms have
+to compute subsequent forces or energy.
+</P>
+<P>Note that the <I>style</I> and <I>ID</I> arguments determine which atoms have
 their properties reset.  The remaining keywords specify which
 properties to reset and what the new values are.  Some strings like
-<em>type</em> or <em>mol</em> can be used as a style and/or a keyword.</p>
-<hr class="docutils" />
-<p>This section describes how to select which atoms to change
-the properties of, via the <em>style</em> and <em>ID</em> arguments.</p>
-<p>The style <em>atom</em> selects all the atoms in a range of atom IDs.  The
-style <em>type</em> selects all the atoms in a range of types.  The style
-<em>mol</em> selects all the atoms in a range of molecule IDs.</p>
-<p>In each of the range cases, the range can be specified as a single
+<I>type</I> or <I>mol</I> can be used as a style and/or a keyword.
+</P>
+<HR>
+
+<P>This section describes how to select which atoms to change
+the properties of, via the <I>style</I> and <I>ID</I> arguments.
+</P>
+<P>The style <I>atom</I> selects all the atoms in a range of atom IDs.  The
+style <I>type</I> selects all the atoms in a range of types.  The style
+<I>mol</I> selects all the atoms in a range of molecule IDs.
+</P>
+<P>In each of the range cases, the range can be specified as a single
 numeric value, or a wildcard asterisk can be used to specify a range
-of values.  This takes the form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  For
-example, for the style <em>type</em>, if N = the number of atom types, then
+of values.  This takes the form "*" or "*n" or "n*" or "m*n".  For
+example, for the style <I>type</I>, if N = the number of atom types, then
 an asterisk with no numeric values means all types from 1 to N.  A
 leading asterisk means all types from 1 to n (inclusive).  A trailing
 asterisk means all types from n to N (inclusive).  A middle asterisk
 means all types from m to n (inclusive).  For all the styles except
-<em>mol</em>, the lowest value for the wildcard is 1; for <em>mol</em> it is 0.</p>
-<p>The style <em>group</em> selects all the atoms in the specified group.  The
-style <em>region</em> selects all the atoms in the specified geometric
-region.  See the <a class="reference internal" href="group.html"><em>group</em></a> and <a class="reference internal" href="region.html"><em>region</em></a> commands
-for details of how to specify a group or region.</p>
-<hr class="docutils" />
-<p>This section describes the keyword options for which properties to
-change, for the selected atoms.</p>
-<p>Note that except where explicitly prohibited below, all of the
-keywords allow an <a class="reference internal" href="variable.html"><em>atom-style or atomfile-style variable</em></a> to be used as the specified value(s).  If the
+<I>mol</I>, the lowest value for the wildcard is 1; for <I>mol</I> it is 0.
+</P>
+<P>The style <I>group</I> selects all the atoms in the specified group.  The
+style <I>region</I> selects all the atoms in the specified geometric
+region.  See the <A HREF = "group.html">group</A> and <A HREF = "region.html">region</A> commands
+for details of how to specify a group or region.
+</P>
+<HR>
+
+<P>This section describes the keyword options for which properties to
+change, for the selected atoms.
+</P>
+<P>Note that except where explicitly prohibited below, all of the
+keywords allow an <A HREF = "variable.html">atom-style or atomfile-style
+variable</A> to be used as the specified value(s).  If the
 value is a variable, it should be specified as v_name, where name is
 the variable name.  In this case, the variable will be evaluated, and
 its resulting per-atom value used to determine the value assigned to
 each selected atom.  Note that the per-atom value from the variable
-will be ignored for atoms that are not selected via the <em>style</em> and
-<em>ID</em> settings explained above.  A simple way to use per-atom values
+will be ignored for atoms that are not selected via the <I>style</I> and
+<I>ID</I> settings explained above.  A simple way to use per-atom values
 from the variable to reset a property for all atoms is to use style
-<em>atom</em> with <em>ID</em> = &#8220;*&#8221;; this selects all atom IDs.</p>
-<p>Atom-style variables can specify formulas with various mathematical
-functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
+<I>atom</I> with <I>ID</I> = "*"; this selects all atom IDs.
+</P>
+<P>Atom-style variables can specify formulas with various mathematical
+functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
 keywords for the simulation box parameters and timestep and elapsed
 time.  They can also include per-atom values, such as atom
 coordinates.  Thus it is easy to specify a time-dependent or
 spatially-dependent set of per-atom values.  As explained on the
-<a class="reference internal" href="variable.html"><em>variable</em></a> doc page, atomfile-style variables can be
+<A HREF = "variable.html">variable</A> doc page, atomfile-style variables can be
 used in place of atom-style variables, and thus as arguments to the
 set command.  Atomfile-style variables read their per-atoms values
-from a file.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Atom-style and atomfile-style variables return
+from a file.
+</P>
+<P>IMPORTANT NOTE: Atom-style and atomfile-style variables return
 floating point per-atom values.  If the values are assigned to an
 integer variable, such as the molecule ID, then the floating point
 value is truncated to its integer portion, e.g. a value of 2.6 would
-become 2.</p>
-</div>
-<p>Keyword <em>type</em> sets the atom type for all selected atoms.  The
+become 2.
+</P>
+<P>Keyword <I>type</I> sets the atom type for all selected atoms.  The
 specified value must be from 1 to ntypes, where ntypes was set by the
-<a class="reference internal" href="create_box.html"><em>create_box</em></a> command or the <em>atom types</em> field in the
-header of the data file read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-command.</p>
-<p>Keyword <em>type/fraction</em> sets the atom type for a fraction of the
+<A HREF = "create_box.html">create_box</A> command or the <I>atom types</I> field in the
+header of the data file read by the <A HREF = "read_data.html">read_data</A>
+command.
+</P>
+<P>Keyword <I>type/fraction</I> sets the atom type for a fraction of the
 selected atoms.  The actual number of atoms changed is not guaranteed
 to be exactly the requested fraction, but should be statistically
 close.  Random numbers are used in such a way that a particular atom
 is changed or not changed, regardless of how many processors are being
-used.  This keyword does not allow use of an atom-style variable.</p>
-<p>Keyword <em>mol</em> sets the molecule ID for all selected atoms.  The <a class="reference internal" href="atom_style.html"><em>atom style</em></a> being used must support the use of molecule
-IDs.</p>
-<p>Keywords <em>x</em>, <em>y</em>, <em>z</em>, and <em>charge</em> set the coordinates or charge of
-all selected atoms.  For <em>charge</em>, the <a class="reference internal" href="atom_style.html"><em>atom style</em></a>
-being used must support the use of atomic charge.</p>
-<p>Keyword <em>dipole</em> uses the specified x,y,z values as components of a
+used.  This keyword does not allow use of an atom-style variable.
+</P>
+<P>Keyword <I>mol</I> sets the molecule ID for all selected atoms.  The <A HREF = "atom_style.html">atom
+style</A> being used must support the use of molecule
+IDs.
+</P>
+<P>Keywords <I>x</I>, <I>y</I>, <I>z</I>, and <I>charge</I> set the coordinates or charge of
+all selected atoms.  For <I>charge</I>, the <A HREF = "atom_style.html">atom style</A>
+being used must support the use of atomic charge.
+</P>
+<P>Keyword <I>dipole</I> uses the specified x,y,z values as components of a
 vector to set as the orientation of the dipole moment vectors of the
 selected atoms.  The magnitude of the dipole moment is set
-by the length of this orientation vector.</p>
-<p>Keyword <em>dipole/random</em> randomizes the orientation of the dipole
+by the length of this orientation vector.
+</P>
+<P>Keyword <I>dipole/random</I> randomizes the orientation of the dipole
 moment vectors of the selected atoms and sets the magnitude of each to
-the specified <em>Dlen</em> value.  For 2d systems, the z component of the
+the specified <I>Dlen</I> value.  For 2d systems, the z component of the
 orientation is set to 0.0.  Random numbers are used in such a way that
 the orientation of a particular atom is the same, regardless of how
 many processors are being used.  This keyword does not allow use of an
-atom-style variable.</p>
-<p>Keyword <em>quat</em> uses the specified values to create a quaternion
+atom-style variable.
+</P>
+<P>Keyword <I>quat</I> uses the specified values to create a quaternion
 (4-vector) that represents the orientation of the selected atoms.  The
-particles must be ellipsoids as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a> command or triangles as defined by the
-<a class="reference internal" href="atom_style.html"><em>atom_style tri</em></a> command.  Note that particles defined
-by <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a> have 3 shape parameters.
+particles must be ellipsoids as defined by the <A HREF = "atom_style.html">atom_style
+ellipsoid</A> command or triangles as defined by the
+<A HREF = "atom_style.html">atom_style tri</A> command.  Note that particles defined
+by <A HREF = "atom_style.html">atom_style ellipsoid</A> have 3 shape parameters.
 The 3 values must be non-zero for each particle set by this command.
 They are used to specify the aspect ratios of an ellipsoidal particle,
 which is oriented by default with its x-axis along the simulation
-box&#8217;s x-axis, and similarly for y and z.  If this body is rotated (via
+box's x-axis, and similarly for y and z.  If this body is rotated (via
 the right-hand rule) by an angle theta around a unit rotation vector
 (a,b,c), then the quaternion that represents its new orientation is
 given by (cos(theta/2), a*sin(theta/2), b*sin(theta/2),
 c*sin(theta/2)).  The theta and a,b,c values are the arguments to the
-<em>quat</em> keyword.  LAMMPS normalizes the quaternion in case (a,b,c) was
+<I>quat</I> keyword.  LAMMPS normalizes the quaternion in case (a,b,c) was
 not specified as a unit vector.  For 2d systems, the a,b,c values are
-ignored, since a rotation vector of (0,0,1) is the only valid choice.</p>
-<p>Keyword <em>quat/random</em> randomizes the orientation of the quaternion of
+ignored, since a rotation vector of (0,0,1) is the only valid choice.
+</P>
+<P>Keyword <I>quat/random</I> randomizes the orientation of the quaternion of
 the selected atoms.  The particles must be ellipsoids as defined by
-the <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a> command or triangles as
-defined by the <a class="reference internal" href="atom_style.html"><em>atom_style tri</em></a> command.  Random
+the <A HREF = "atom_style.html">atom_style ellipsoid</A> command or triangles as
+defined by the <A HREF = "atom_style.html">atom_style tri</A> command.  Random
 numbers are used in such a way that the orientation of a particular
 atom is the same, regardless of how many processors are being used.
 For 2d systems, only orientations in the xy plane are generated.  As
-with keyword <em>quat</em>, for ellipsoidal particles, the 3 shape values
+with keyword <I>quat</I>, for ellipsoidal particles, the 3 shape values
 must be non-zero for each particle set by this command.  This keyword
-does not allow use of an atom-style variable.</p>
-<p>Keyword <em>diameter</em> sets the size of the selected atoms.  The particles
-must be finite-size spheres as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a> command.  The diameter of a particle can be
+does not allow use of an atom-style variable.
+</P>
+<P>Keyword <I>diameter</I> sets the size of the selected atoms.  The particles
+must be finite-size spheres as defined by the <A HREF = "atom_style.html">atom_style
+sphere</A> command.  The diameter of a particle can be
 set to 0.0, which means they will be treated as point particles.  Note
 that this command does not adjust the particle mass, even if it was
-defined with a density, e.g. via the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-command.</p>
-<p>Keyword <em>shape</em> sets the size and shape of the selected atoms.  The
-particles must be ellipsoids as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a> command.  The <em>Sx</em>, <em>Sy</em>, <em>Sz</em> settings are
+defined with a density, e.g. via the <A HREF = "read_data.html">read_data</A>
+command.
+</P>
+<P>Keyword <I>shape</I> sets the size and shape of the selected atoms.  The
+particles must be ellipsoids as defined by the <A HREF = "atom_style.html">atom_style
+ellipsoid</A> command.  The <I>Sx</I>, <I>Sy</I>, <I>Sz</I> settings are
 the 3 diameters of the ellipsoid in each direction.  All 3 can be set
 to the same value, which means the ellipsoid is effectively a sphere.
 They can also all be set to 0.0 which means the particle will be
 treated as a point particle.  Note that this command does not adjust
 the particle mass, even if it was defined with a density, e.g. via the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command.</p>
-<p>Keyword <em>length</em> sets the length of selected atoms.  The particles
-must be line segments as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style line</em></a> command.  If the specified value is non-zero the
+<A HREF = "read_data.html">read_data</A> command.
+</P>
+<P>Keyword <I>length</I> sets the length of selected atoms.  The particles
+must be line segments as defined by the <A HREF = "atom_style.html">atom_style
+line</A> command.  If the specified value is non-zero the
 line segment is (re)set to a length = the specified value, centered
 around the particle position, with an orientation along the x-axis.
 If the specified value is 0.0, the particle will become a point
 particle.  Note that this command does not adjust the particle mass,
 even if it was defined with a density, e.g. via the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> command.</p>
-<p>Keyword <em>tri</em> sets the size of selected atoms.  The particles must be
-triangles as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style tri</em></a> command.
+<A HREF = "read_data.html">read_data</A> command.
+</P>
+<P>Keyword <I>tri</I> sets the size of selected atoms.  The particles must be
+triangles as defined by the <A HREF = "atom_style.html">atom_style tri</A> command.
 If the specified value is non-zero the triangle is (re)set to be an
 equilateral triangle in the xy plane with side length = the specified
 value, with a centroid at the particle position, with its base
@@ -377,160 +280,113 @@ parallel to the x axis, and the y-axis running from the center of the
 base to the top point of the triangle.  If the specified value is 0.0,
 the particle will become a point particle.  Note that this command
 does not adjust the particle mass, even if it was defined with a
-density, e.g. via the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command.</p>
-<p>Keyword <em>theta</em> sets the orientation of selected atoms.  The particles
-must be line segments as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style line</em></a> command.  The specified value is used to set the
-orientation angle of the line segments with respect to the x axis.</p>
-<p>Keyword <em>angmom</em> sets the angular momentum of selected atoms.  The
-particles must be ellipsoids as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a> command or triangles as defined by the
-<a class="reference internal" href="atom_style.html"><em>atom_style tri</em></a> command.  The angular momentum vector
-of the particles is set to the 3 specified components.</p>
-<p>Keyword <em>mass</em> sets the mass of all selected particles.  The particles
+density, e.g. via the <A HREF = "read_data.html">read_data</A> command.
+</P>
+<P>Keyword <I>theta</I> sets the orientation of selected atoms.  The particles
+must be line segments as defined by the <A HREF = "atom_style.html">atom_style
+line</A> command.  The specified value is used to set the
+orientation angle of the line segments with respect to the x axis.
+</P>
+<P>Keyword <I>angmom</I> sets the angular momentum of selected atoms.  The
+particles must be ellipsoids as defined by the <A HREF = "atom_style.html">atom_style
+ellipsoid</A> command or triangles as defined by the
+<A HREF = "atom_style.html">atom_style tri</A> command.  The angular momentum vector
+of the particles is set to the 3 specified components.
+</P>
+<P>Keyword <I>mass</I> sets the mass of all selected particles.  The particles
 must have a per-atom mass attribute, as defined by the
-<a class="reference internal" href="atom_style.html"><em>atom_style</em></a> command.  See the &#8220;mass&#8221; command for how
-to set mass values on a per-type basis.</p>
-<p>Keyword <em>density</em> also sets the mass of all selected particles, but in
+<A HREF = "atom_style.html">atom_style</A> command.  See the "mass" command for how
+to set mass values on a per-type basis.
+</P>
+<P>Keyword <I>density</I> also sets the mass of all selected particles, but in
 a different way.  The particles must have a per-atom mass attribute,
-as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style</em></a> command.  If the atom
-has a radius attribute (see <a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a>) and
+as defined by the <A HREF = "atom_style.html">atom_style</A> command.  If the atom
+has a radius attribute (see <A HREF = "atom_style.html">atom_style sphere</A>) and
 its radius is non-zero, its mass is set from the density and particle
-volume.  If the atom has a shape attribute (see <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a>) and its 3 shape parameters are non-zero,
+volume.  If the atom has a shape attribute (see <A HREF = "atom_style.html">atom_style
+ellipsoid</A>) and its 3 shape parameters are non-zero,
 then its mass is set from the density and particle volume.  If the
-atom has a length attribute (see <a class="reference internal" href="atom_style.html"><em>atom_style line</em></a>)
+atom has a length attribute (see <A HREF = "atom_style.html">atom_style line</A>)
 and its length is non-zero, then its mass is set from the density and
 line segment length (the input density is assumed to be in
 mass/distance units).  If the atom has an area attribute (see
-<a class="reference internal" href="atom_style.html"><em>atom_style tri</em></a>) and its area is non-zero, then its
+<A HREF = "atom_style.html">atom_style tri</A>) and its area is non-zero, then its
 mass is set from the density and triangle area (the input density is
 assumed to be in mass/distance^2 units).  If none of these cases are
 valid, then the mass is set to the density value directly (the input
-density is assumed to be in mass units).</p>
-<p>Keyword <em>volume</em> sets the volume of all selected particles.
-Currently, only the <a class="reference internal" href="atom_style.html"><em>atom_style peri</em></a> command defines
+density is assumed to be in mass units).
+</P>
+<P>Keyword <I>volume</I> sets the volume of all selected particles.
+Currently, only the <A HREF = "atom_style.html">atom_style peri</A> command defines
 particles with a volume attribute.  Note that this command does not
-adjust the particle mass.</p>
-<p>Keyword <em>image</em> sets which image of the simulation box the atom is
+adjust the particle mass.
+</P>
+<P>Keyword <I>image</I> sets which image of the simulation box the atom is
 considered to be in.  An image of 0 means it is inside the box as
 defined.  A value of 2 means add 2 box lengths to get the true value.
 A value of -1 means subtract 1 box length to get the true value.
 LAMMPS updates these flags as atoms cross periodic boundaries during
 the simulation.  The flags can be output with atom snapshots via the
-<a class="reference internal" href="dump.html"><em>dump</em></a> command.  If a value of NULL is specified for any of
+<A HREF = "dump.html">dump</A> command.  If a value of NULL is specified for any of
 nx,ny,nz, then the current image value for that dimension is
 unchanged.  For non-periodic dimensions only a value of 0 can be
-specified.  This keyword does not allow use of atom-style variables.</p>
-<p>This command can be useful after a system has been equilibrated and
+specified.  This keyword does not allow use of atom-style variables.
+</P>
+<P>This command can be useful after a system has been equilibrated and
 atoms have diffused one or more box lengths in various directions.
 This command can then reset the image values for atoms so that they
 are effectively inside the simulation box, e.g if a diffusion
-coefficient is about to be measured via the <a class="reference internal" href="compute_msd.html"><em>compute msd</em></a> command.  Care should be taken not to reset the
+coefficient is about to be measured via the <A HREF = "compute_msd.html">compute
+msd</A> command.  Care should be taken not to reset the
 image flags of two atoms in a bond to the same value if the bond
 straddles a periodic boundary (rather they should be different by +/-
 1).  This will not affect the dynamics of a simulation, but may mess
 up analysis of the trajectories if a LAMMPS diagnostic or your own
 analysis relies on the image flags to unwrap a molecule which
-straddles the periodic box.</p>
-<p>Keywords <em>bond</em>, <em>angle</em>, <em>dihedral</em>, and <em>improper</em>, set the bond
+straddles the periodic box.
+</P>
+<P>Keywords <I>bond</I>, <I>angle</I>, <I>dihedral</I>, and <I>improper</I>, set the bond
 type (angle type, etc) of all bonds (angles, etc) of selected atoms to
 the specified value from 1 to nbondtypes (nangletypes, etc).  All
 atoms in a particular bond (angle, etc) must be selected atoms in
 order for the change to be made.  The value of nbondtype (nangletypes,
-etc) was set by the <em>bond types</em> (<em>angle types</em>, etc) field in the
-header of the data file read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
-command.  These keywords do not allow use of an atom-style variable.</p>
-<p>Keywords <em>meso_e</em>, <em>meso_cv</em>, and <em>meso_rho</em> set the energy, heat
+etc) was set by the <I>bond types</I> (<I>angle types</I>, etc) field in the
+header of the data file read by the <A HREF = "read_data.html">read_data</A>
+command.  These keywords do not allow use of an atom-style variable.
+</P>
+<P>Keywords <I>meso_e</I>, <I>meso_cv</I>, and <I>meso_rho</I> set the energy, heat
 capacity, and density of smmothed particle hydrodynamics (SPH)
-particles.  See <a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</a> to
-using SPH in LAMMPS.</p>
-<p>Keywords <em>i_name</em> and <em>d_name</em> refer to custom integer and
+particles.  See <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</A> to
+using SPH in LAMMPS.
+</P>
+<P>Keywords <I>i_name</I> and <I>d_name</I> refer to custom integer and
 floating-point properties that have been added to each atom via the
-<a class="reference internal" href="fix_property_atom.html"><em>fix property/atom</em></a> command.  When that command
+<A HREF = "fix_property_atom.html">fix property/atom</A> command.  When that command
 is used specific names are given to each attribute which are what is
-specified as the &#8220;name&#8221; portion of <em>i_name</em> or <em>d_name</em>.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>You cannot set an atom attribute (e.g. <em>mol</em> or <em>q</em> or <em>volume</em>) if
-the <a class="reference internal" href="atom_style.html"><em>atom_style</em></a> does not have that attribute.</p>
-<p>This command requires inter-processor communication to coordinate the
+specified as the "name" portion of <I>i_name</I> or <I>d_name</I>.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>You cannot set an atom attribute (e.g. <I>mol</I> or <I>q</I> or <I>volume</I>) if
+the <A HREF = "atom_style.html">atom_style</A> does not have that attribute.
+</P>
+<P>This command requires inter-processor communication to coordinate the
 setting of bond types (angle types, etc).  This means that your system
 must be ready to perform a simulation before using one of these
 keywords (force fields set, atom mass set, etc).  This is not
-necessary for other keywords.</p>
-<p>Using the <em>region</em> style with the bond (angle, etc) keywords can give
+necessary for other keywords.
+</P>
+<P>Using the <I>region</I> style with the bond (angle, etc) keywords can give
 unpredictable results if there are bonds (angles, etc) that straddle
 periodic boundaries.  This is because the region may only extend up to
 the boundary and partner atoms in the bond (angle, etc) may have
-coordinates outside the simulation box if they are ghost atoms.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="create_box.html"><em>create_box</em></a>, <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>,
-<a class="reference internal" href="read_data.html"><em>read_data</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
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\ No newline at end of file
+coordinates outside the simulation box if they are ghost atoms.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "create_box.html">create_box</A>, <A HREF = "create_atoms.html">create_atoms</A>,
+<A HREF = "read_data.html">read_data</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/shell.html b/doc/shell.html
index eaf88c7f39..0bb8b3b6d8 100644
--- a/doc/shell.html
+++ b/doc/shell.html
@@ -1,159 +1,42 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-            
-  <div class="section" id="shell-command">
-<span id="index-0"></span><h1>shell command<a class="headerlink" href="#shell-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>shell cmd args
-</pre></div>
-</div>
-<ul class="simple">
-<li>cmd = <em>cd</em> or <em>mkdir</em> or <em>mv</em> or <em>rm</em> or <em>rmdir</em> or <em>putenv</em> or arbitrary command</li>
-</ul>
-<pre class="literal-block">
-<em>cd</em> arg = dir
+
+
+<HR>
+
+<H3>shell command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>shell cmd args 
+</PRE>
+<UL><LI>cmd = <I>cd</I> or <I>mkdir</I> or <I>mv</I> or <I>rm</I> or <I>rmdir</I> or <I>putenv</I> or arbitrary command 
+
+<PRE>  <I>cd</I> arg = dir
     dir = directory to change to
-  <em>mkdir</em> args = dir1 dir2 ...
+  <I>mkdir</I> args = dir1 dir2 ...
     dir1,dir2 = one or more directories to create
-  <em>mv</em> args = old new
+  <I>mv</I> args = old new
     old = old filename
     new = new filename
-  <em>rm</em> args = file1 file2 ...
+  <I>rm</I> args = file1 file2 ...
     file1,file2 = one or more filenames to delete
-  <em>rmdir</em> args = dir1 dir2 ...
+  <I>rmdir</I> args = dir1 dir2 ...
     dir1,dir2 = one or more directories to delete
-  <em>putenv</em> args = var1=value1 var2=value2
+  <I>putenv</I> args = var1=value1 var2=value2
     var=value = one of more definitions of environment variables
-  anything else is passed as a command to the shell for direct execution
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>shell cd sub1
+  anything else is passed as a command to the shell for direct execution 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>shell cd sub1
 shell cd ..
 shell mkdir tmp1 tmp2 tmp3
 shell rmdir tmp1
@@ -161,126 +44,71 @@ shell mv log.lammps hold/log.1
 shell rm TMP/file1 TMP/file2
 shell putenv LAMMPS_POTENTIALS=../../potentials
 shell my_setup file1 10 file2
-shell my_post_process 100 dump.out
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Execute a shell command.  A few simple file-based shell commands are
+shell my_post_process 100 dump.out 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Execute a shell command.  A few simple file-based shell commands are
 supported directly, in Unix-style syntax.  Any command not listed
 above is passed as-is to the C-library system() call, which invokes
-the command in a shell.</p>
-<p>This is means to invoke other commands from your input script.  For
+the command in a shell.
+</P>
+<P>This is means to invoke other commands from your input script.  For
 example, you can move files around in preparation for the next section
 of the input script.  Or you can run a program that pre-processes data
 for input into LAMMPS.  Or you can run a program that post-processes
-LAMMPS output data.</p>
-<p>With the exception of <em>cd</em>, all commands, including ones invoked via a
+LAMMPS output data.
+</P>
+<P>With the exception of <I>cd</I>, all commands, including ones invoked via a
 system() call, are executed by only a single processor, so that
-files/directories are not being manipulated by multiple processors.</p>
-<p>The <em>cd</em> cmd executes the Unix &#8220;cd&#8221; command to change the working
+files/directories are not being manipulated by multiple processors.
+</P>
+<P>The <I>cd</I> cmd executes the Unix "cd" command to change the working
 directory.  All subsequent LAMMPS commands that read/write files will
-use the new directory.  All processors execute this command.</p>
-<p>The <em>mkdir</em> cmd executes the Unix &#8220;mkdir&#8221; command to create one or
-more directories.</p>
-<p>The <em>mv</em> cmd executes the Unix &#8220;mv&#8221; command to rename a file and/or
-move it to a new directory.</p>
-<p>The <em>rm</em> cmd executes the Unix &#8220;rm&#8221; command to remove one or more
-files.</p>
-<p>The <em>rmdir</em> cmd executes the Unix &#8220;rmdir&#8221; command to remove one or
+use the new directory.  All processors execute this command.
+</P>
+<P>The <I>mkdir</I> cmd executes the Unix "mkdir" command to create one or
+more directories.
+</P>
+<P>The <I>mv</I> cmd executes the Unix "mv" command to rename a file and/or
+move it to a new directory.
+</P>
+<P>The <I>rm</I> cmd executes the Unix "rm" command to remove one or more
+files.
+</P>
+<P>The <I>rmdir</I> cmd executes the Unix "rmdir" command to remove one or
 more directories.  A directory must be empty to be successfully
-removed.</p>
-<p>The <em>putenv</em> cmd defines or updates an environment variable directly.
+removed.
+</P>
+<P>The <I>putenv</I> cmd defines or updates an environment variable directly.
 Since this command does not pass through the shell, no shell variable
 expansion or globbing is performed, only the usual substitution for
-LAMMPS variables defined with the <a class="reference internal" href="variable.html"><em>variable</em></a> command is
-performed.  The resulting string is then used literally.</p>
-<p>Any other cmd is passed as-is to the shell along with its arguments as
+LAMMPS variables defined with the <A HREF = "variable.html">variable</A> command is
+performed.  The resulting string is then used literally.
+</P>
+<P>Any other cmd is passed as-is to the shell along with its arguments as
 one string, invoked by the C-library system() call.  For example,
-these lines in your input script:</p>
-<div class="highlight-python"><div class="highlight"><pre>variable n equal 10
+these lines in your input script:
+</P>
+<PRE>variable n equal 10
 variable foo string file2
-shell my_setup file1 $n ${foo}
-</pre></div>
-</div>
-<p>would be the same as invoking</p>
-<div class="highlight-python"><div class="highlight"><pre>% my_setup file1 10 file2
-</pre></div>
-</div>
-<p>from a command-line prompt.  The executable program &#8220;my_setup&#8221; is run
-with 3 arguments: file1 10 file2.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>LAMMPS does not detect errors or print warnings when any of these
+shell my_setup file1 $n ${foo} 
+</PRE>
+<P>would be the same as invoking
+</P>
+<PRE>% my_setup file1 10 file2 
+</PRE>
+<P>from a command-line prompt.  The executable program "my_setup" is run
+with 3 arguments: file1 10 file2.
+</P>
+<P><B>Restrictions:</B>
+</P>
+<P>LAMMPS does not detect errors or print warnings when any of these
 commands execute.  E.g. if the specified directory does not exist,
-executing the <em>cd</em> command will silently do nothing.</p>
-<p><strong>Related commands:</strong> none</p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
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-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-  
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-        var DOCUMENTATION_OPTIONS = {
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-            VERSION:'15 May 2015 version',
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-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
-
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-    <script type="text/javascript" src="_static/js/theme.js"></script>
-  
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\ No newline at end of file
+executing the <I>cd</I> command will silently do nothing.
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/special_bonds.html b/doc/special_bonds.html
index a716bcd37a..58fa493988 100644
--- a/doc/special_bonds.html
+++ b/doc/special_bonds.html
@@ -1,212 +1,95 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-  <hr/>
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-          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
-           <div itemprop="articleBody">
-            
-  <div class="section" id="special-bonds-command">
-<span id="index-0"></span><h1>special_bonds command<a class="headerlink" href="#special-bonds-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>special_bonds keyword values ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>one or more keyword/value pairs may be appended</li>
-<li>keyword = <em>amber</em> or <em>charmm</em> or <em>dreiding</em> or <em>fene</em> or <em>lj/coul</em> or <em>lj</em> or <em>coul</em> or <em>angle</em> or <em>dihedral</em> or <em>extra</em></li>
-</ul>
-<pre class="literal-block">
-<em>amber</em> values = none
-  <em>charmm</em> values = none
-  <em>dreiding</em> values = none
-  <em>fene</em> values = none
-  <em>lj/coul</em> values = w1,w2,w3
+
+
+<HR>
+
+<H3>special_bonds command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>special_bonds keyword values ... 
+</PRE>
+<UL><LI>one or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>amber</I> or <I>charmm</I> or <I>dreiding</I> or <I>fene</I> or <I>lj/coul</I> or <I>lj</I> or <I>coul</I> or <I>angle</I> or <I>dihedral</I> or <I>extra</I> 
+
+<PRE>  <I>amber</I> values = none
+  <I>charmm</I> values = none
+  <I>dreiding</I> values = none
+  <I>fene</I> values = none
+  <I>lj/coul</I> values = w1,w2,w3
     w1,w2,w3 = weights (0.0 to 1.0) on pairwise Lennard-Jones and Coulombic interactions
-  <em>lj</em> values = w1,w2,w3
+  <I>lj</I> values = w1,w2,w3
     w1,w2,w3 = weights (0.0 to 1.0) on pairwise Lennard-Jones interactions
-  <em>coul</em> values = w1,w2,w3
+  <I>coul</I> values = w1,w2,w3
     w1,w2,w3 = weights (0.0 to 1.0) on pairwise Coulombic interactions
-  <em>angle</em> value = <em>yes</em> or <em>no</em>
-  <em>dihedral</em> value = <em>yes</em> or <em>no</em>
-  <em>extra</em> value = N
-    N = number of extra 1-2,1-3,1-4 interactions to save space for
-</pre>
-<p>Examples:</p>
-<div class="highlight-python"><div class="highlight"><pre>special_bonds amber
+  <I>angle</I> value = <I>yes</I> or <I>no</I>
+  <I>dihedral</I> value = <I>yes</I> or <I>no</I>
+  <I>extra</I> value = N
+    N = number of extra 1-2,1-3,1-4 interactions to save space for 
+</PRE>
+
+</UL>
+<P>Examples:
+</P>
+<PRE>special_bonds amber
 special_bonds charmm
 special_bonds fene dihedral no
 special_bonds lj/coul 0.0 0.0 0.5 angle yes dihedral yes
 special_bonds lj 0.0 0.0 0.5 coul 0.0 0.0 0.0 dihedral yes
-special_bonds lj/coul 0 1 1 extra 2
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Set weighting coefficients for pairwise energy and force contributions
+special_bonds lj/coul 0 1 1 extra 2 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Set weighting coefficients for pairwise energy and force contributions
 between pairs of atoms that are also permanently bonded to each other,
 either directly or via one or two intermediate bonds.  These weighting
-factors are used by nearly all <a class="reference internal" href="pair_style.html"><em>pair styles</em></a> in LAMMPS
+factors are used by nearly all <A HREF = "pair_style.html">pair styles</A> in LAMMPS
 that compute simple pairwise interactions.  Permanent bonds between
 atoms are specified by defining the bond topology in the data file
-read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command.  Typically a
-<a class="reference internal" href="bond_style.html"><em>bond_style</em></a> command is also used to define a bond
+read by the <A HREF = "read_data.html">read_data</A> command.  Typically a
+<A HREF = "bond_style.html">bond_style</A> command is also used to define a bond
 potential.  The rationale for using these weighting factors is that
 the interaction between a pair of bonded atoms is all (or mostly)
 specified by the bond, angle, dihedral potentials, and thus the
 non-bonded Lennard-Jones or Coulombic interaction between the pair of
-atoms should be excluded (or reduced by a weighting factor).</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">These weighting factors are NOT used by <a class="reference internal" href="pair_style.html"><em>pair styles</em></a> that compute many-body interactions, since the
-&#8220;bonds&#8221; that result from such interactions are not permanent, but are
+atoms should be excluded (or reduced by a weighting factor).
+</P>
+<P>IMPORTANT NOTE: These weighting factors are NOT used by <A HREF = "pair_style.html">pair
+styles</A> that compute many-body interactions, since the
+"bonds" that result from such interactions are not permanent, but are
 created and broken dynamically as atom conformations change.  Examples
 of pair styles in this category are EAM, MEAM, Stillinger-Weber,
 Tersoff, COMB, AIREBO, and ReaxFF.  In fact, it generally makes no
 sense to define permanent bonds between atoms that interact via these
 potentials, though such bonds may exist elsewhere in your system,
-e.g. when using the <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a> command.
+e.g. when using the <A HREF = "pair_hybrid.html">pair_style hybrid</A> command.
 Thus LAMMPS ignores special_bonds settings when manybody potentials
-are calculated.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Unlike some commands in LAMMPS, you cannot use this
+are calculated.
+</P>
+<P>IMPORTANT NOTE: Unlike some commands in LAMMPS, you cannot use this
 command multiple times in an incremental fashion: e.g. to first set
 the LJ settings and then the Coulombic ones.  Each time you use this
 command it sets all the coefficients to default values and only
 overrides the one you specify, so you should set all the options you
 need each time you use it.  See more details at the bottom of this
-page.</p>
-</div>
-<p>The Coulomb factors are applied to any Coulomb (charge interaction)
+page.
+</P>
+<P>The Coulomb factors are applied to any Coulomb (charge interaction)
 term that the potential calculates.  The LJ factors are applied to the
 remaining terms that the potential calculates, whether they represent
 LJ interactions or not.  The weighting factors are a scaling
 pre-factor on the energy and force between the pair of atoms.  A value
 of 1.0 means include the full interaction; a value of 0.0 means
-exclude it completely.</p>
-<p>The 1st of the 3 coefficients (LJ or Coulombic) is the weighting
+exclude it completely.
+</P>
+<P>The 1st of the 3 coefficients (LJ or Coulombic) is the weighting
 factor on 1-2 atom pairs, which are pairs of atoms directly bonded to
 each other.  The 2nd coefficient is the weighting factor on 1-3 atom
 pairs which are those separated by 2 bonds (e.g. the two H atoms in a
@@ -215,54 +98,59 @@ atom pairs which are those separated by 3 bonds (e.g. the 1st and 4th
 atoms in a dihedral interaction).  Thus if the 1-2 coefficient is set
 to 0.0, then the pairwise interaction is effectively turned off for
 all pairs of atoms bonded to each other.  If it is set to 1.0, then
-that interaction will be at full strength.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">For purposes of computing weighted pairwise
+that interaction will be at full strength.
+</P>
+<P>IMPORTANT NOTE: For purposes of computing weighted pairwise
 interactions, 1-3 and 1-4 interactions are not defined from the list
 of angles or dihedrals used by the simulation.  Rather, they are
 inferred topologically from the set of bonds specified when the
 simulation is defined from a data or restart file (see
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
 commands).  Thus the set of 1-2,1-3,1-4 interactions that the weights
 apply to is the same whether angle and dihedral potentials are
 computed or not, and remains the same even if bonds are constrained,
-or turned off, or removed during a simulation.</p>
-</div>
-<p>The two exceptions to this rule are (a) if the <em>angle</em> or <em>dihedral</em>
-keywords are set to <em>yes</em> (see below), or (b) if the
-<a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a> command is used with the <em>special</em>
+or turned off, or removed during a simulation.
+</P>
+<P>The two exceptions to this rule are (a) if the <I>angle</I> or <I>dihedral</I>
+keywords are set to <I>yes</I> (see below), or (b) if the
+<A HREF = "delete_bonds.html">delete_bonds</A> command is used with the <I>special</I>
 option that recomputes the 1-2,1-3,1-4 topologies after bonds are
-deleted; see the <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a> command for more
-details.</p>
-<p>The <em>amber</em> keyword sets the 3 coefficients to 0.0, 0.0, 0.5 for LJ
+deleted; see the <A HREF = "delete_bonds.html">delete_bonds</A> command for more
+details.
+</P>
+<P>The <I>amber</I> keyword sets the 3 coefficients to 0.0, 0.0, 0.5 for LJ
 interactions and to 0.0, 0.0, 0.8333 for Coulombic interactions, which
 is the default for a commonly used version of the AMBER force field,
-where the last value is really 5/6.  See <a class="reference internal" href="#cornell"><span>(Cornell)</span></a> for a
-description of the AMBER force field.</p>
-<p>The <em>charmm</em> keyword sets the 3 coefficients to 0.0, 0.0, 0.0 for both
+where the last value is really 5/6.  See <A HREF = "#Cornell">(Cornell)</A> for a
+description of the AMBER force field.
+</P>
+<P>The <I>charmm</I> keyword sets the 3 coefficients to 0.0, 0.0, 0.0 for both
 LJ and Coulombic interactions, which is the default for a commonly
 used version of the CHARMM force field.  Note that in pair styles
-<em>lj/charmm/coul/charmm</em> and <em>lj/charmm/coul/long</em> the 1-4 coefficients
+<I>lj/charmm/coul/charmm</I> and <I>lj/charmm/coul/long</I> the 1-4 coefficients
 are defined explicitly, and these pairwise contributions are computed
 as part of the charmm dihedral style - see the
-<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> and <a class="reference internal" href="dihedral_style.html"><em>dihedral_style</em></a>
-commands for more information.  See <a class="reference internal" href="#mackerell"><span>(MacKerell)</span></a> for a
-description of the CHARMM force field.</p>
-<p>The <em>dreiding</em> keyword sets the 3 coefficients to 0.0, 0.0, 1.0 for both
+<A HREF = "pair_coeff.html">pair_coeff</A> and <A HREF = "dihedral_style.html">dihedral_style</A>
+commands for more information.  See <A HREF = "#MacKerell">(MacKerell)</A> for a
+description of the CHARMM force field.
+</P>
+<P>The <I>dreiding</I> keyword sets the 3 coefficients to 0.0, 0.0, 1.0 for both
 LJ and Coulombic interactions, which is the default for the Dreiding
-force field, as discussed in <a class="reference internal" href="#mayo"><span>(Mayo)</span></a>.</p>
-<p>The <em>fene</em> keyword sets the 3 coefficients to 0.0, 1.0, 1.0 for both
+force field, as discussed in <A HREF = "#Mayo">(Mayo)</A>.
+</P>
+<P>The <I>fene</I> keyword sets the 3 coefficients to 0.0, 1.0, 1.0 for both
 LJ and Coulombic interactions, which is consistent with a
-coarse-grained polymer model with <a class="reference internal" href="bond_fene.html"><em>FENE bonds</em></a>.  See
-<a class="reference internal" href="#kremer"><span>(Kremer)</span></a> for a description of FENE bonds.</p>
-<p>The <em>lj/coul</em>, <em>lj</em>, and <em>coul</em> keywords allow the 3 coefficients to
-be set explicitly.  The <em>lj/coul</em> keyword sets both the LJ and
-Coulombic coefficients to the same 3 values.  The <em>lj</em> and <em>coul</em>
+coarse-grained polymer model with <A HREF = "bond_fene.html">FENE bonds</A>.  See
+<A HREF = "#Kremer">(Kremer)</A> for a description of FENE bonds.
+</P>
+<P>The <I>lj/coul</I>, <I>lj</I>, and <I>coul</I> keywords allow the 3 coefficients to
+be set explicitly.  The <I>lj/coul</I> keyword sets both the LJ and
+Coulombic coefficients to the same 3 values.  The <I>lj</I> and <I>coul</I>
 keywords only set either the LJ or Coulombic coefficients.  Use both
 of them if you wish to set the LJ coefficients to different values
-than the Coulombic coefficients.</p>
-<p>The <em>angle</em> keyword allows the 1-3 weighting factor to be ignored for
+than the Coulombic coefficients.
+</P>
+<P>The <I>angle</I> keyword allows the 1-3 weighting factor to be ignored for
 individual atom pairs if they are not listed as the first and last
 atoms in any angle defined in the simulation or as 1,3 or 2,4 atoms in
 any dihedral defined in the simulation.  For example, imagine the 1-3
@@ -272,11 +160,12 @@ as an angle, but does not define 2-3-4 as an angle or 1-2-3-4 as a
 dihedral, then the pairwise interaction between atoms 1 and 3 will
 always be weighted by 0.5, but different force fields use different
 rules for weighting the pairwise interaction between atoms 2 and 4.
-If the <em>angle</em> keyword is specified as <em>yes</em>, then the pairwise
+If the <I>angle</I> keyword is specified as <I>yes</I>, then the pairwise
 interaction between atoms 2 and 4 will be unaffected (full weighting
-of 1.0).  If the <em>angle</em> keyword is specified as <em>no</em> which is the
-default, then the 2,4 interaction will also be weighted by 0.5.</p>
-<p>The <em>dihedral</em> keyword allows the 1-4 weighting factor to be ignored
+of 1.0).  If the <I>angle</I> keyword is specified as <I>no</I> which is the
+default, then the 2,4 interaction will also be weighted by 0.5.
+</P>
+<P>The <I>dihedral</I> keyword allows the 1-4 weighting factor to be ignored
 for individual atom pairs if they are not listed as the first and last
 atoms in any dihedral defined in the simulation.  For example, imagine
 the 1-4 weighting factor is set to 0.5 and you have a linear molecule
@@ -285,148 +174,103 @@ defines 1-2-3-4 as a dihedral, but does not define 2-3-4-5 as a
 dihedral, then the pairwise interaction between atoms 1 and 4 will
 always be weighted by 0.5, but different force fields use different
 rules for weighting the pairwise interaction between atoms 2 and 5.
-If the <em>dihedral</em> keyword is specified as <em>yes</em>, then the pairwise
+If the <I>dihedral</I> keyword is specified as <I>yes</I>, then the pairwise
 interaction between atoms 2 and 5 will be unaffected (full weighting
-of 1.0).  If the <em>dihedral</em> keyword is specified as <em>no</em> which is the
-default, then the 2,5 interaction will also be weighted by 0.5.</p>
-<p>The <em>extra</em> keyword can be used when additional bonds will be created
-during a simulation run, e.g. by the <a class="reference internal" href="fix_bond_create.html"><em>fix bond/create</em></a> command.  It can also be used if
-molecules will be added to the system, e.g. via the <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a>, or <a class="reference internal" href="fix_pour.html"><em>fix pour</em></a> commands, which
+of 1.0).  If the <I>dihedral</I> keyword is specified as <I>no</I> which is the
+default, then the 2,5 interaction will also be weighted by 0.5.
+</P>
+<P>The <I>extra</I> keyword can be used when additional bonds will be created
+during a simulation run, e.g. by the <A HREF = "fix_bond_create.html">fix
+bond/create</A> command.  It can also be used if
+molecules will be added to the system, e.g. via the <A HREF = "fix_deposit.html">fix
+deposit</A>, or <A HREF = "fix_pour.html">fix pour</A> commands, which
 will have atoms with more special neighbors than any atom in the
-current system has.</p>
-<hr class="docutils" />
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">LAMMPS stores and maintains a data structure with a
+current system has.  
+</P>
+<HR>
+
+<P>IMPORTANT NOTE: LAMMPS stores and maintains a data structure with a
 list of the 1st, 2nd, and 3rd neighbors of each atom (within the bond
 topology of the system).  If new bonds are created (or molecules added
 containing atoms with more special neighbors), the size of this list
 needs to grow.  Note that adding a single bond always adds a new 1st
-neighbor but may also induce <em>many</em> new 2nd and 3rd neighbors,
-depending on the molecular topology of your system.  Using the <em>extra</em>
+neighbor but may also induce *many* new 2nd and 3rd neighbors,
+depending on the molecular topology of your system.  Using the <I>extra</I>
 keyword leaves empty space in the list for this N additional 1st, 2nd,
 or 3rd neighbors to be added.  If you do not do this, you may get an
-error when bonds (or molecules) are added.</p>
-</div>
-<hr class="docutils" />
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If you reuse this command in an input script, you
+error when bonds (or molecules) are added.
+</P>
+<HR>
+
+<P>IMPORTANT NOTE: If you reuse this command in an input script, you
 should set all the options you need each time.  This command cannot be
 used a 2nd time incrementally, e.g. to add some extra storage
-locations via the <em>extra</em> keyword.  E.g. these two commands:</p>
-</div>
-<p>special_bonds lj 0.0 1.0 1.0
-special_bonds coul 0.0 0.0 1.0</p>
-<p>are not the same as</p>
-<p>special_bonds lj 0.0 1.0 1.0 coul 0.0 0.0 1.0</p>
-<p>In the first case you end up with (after the 2nd command):</p>
-<p>LJ: 0.0 0.0 0.0
-Coul: coul 0.0 0.0 1.0</p>
-<p>because the LJ settings are reset to their default values
-each time the command is issued.</p>
-<p>Likewise</p>
-<div class="highlight-python"><div class="highlight"><pre>special_bonds amber
-special_bonds extra 2
-</pre></div>
-</div>
-<p>is not the same as this single command:</p>
-<div class="highlight-python"><div class="highlight"><pre>special_bonds amber extra 2
-</pre></div>
-</div>
-<p>since in the former case, the 2nd command will reset all the LJ and
-Coulombic weights to 0.0 (the default).</p>
-<p>One exception to this rule is the <em>extra</em> option itself.  It is not
+locations via the <I>extra</I> keyword.  E.g. these two commands:
+</P>
+<P>special_bonds lj 0.0 1.0 1.0
+special_bonds coul 0.0 0.0 1.0
+</P>
+<P>are not the same as 
+</P>
+<P>special_bonds lj 0.0 1.0 1.0 coul 0.0 0.0 1.0
+</P>
+<P>In the first case you end up with (after the 2nd command):
+</P>
+<P>LJ: 0.0 0.0 0.0
+Coul: coul 0.0 0.0 1.0
+</P>
+<P>because the LJ settings are reset to their default values
+each time the command is issued.
+</P>
+<P>Likewise
+</P>
+<PRE>special_bonds amber
+special_bonds extra 2 
+</PRE>
+<P>is not the same as this single command:
+</P>
+<PRE>special_bonds amber extra 2 
+</PRE>
+<P>since in the former case, the 2nd command will reset all the LJ and
+Coulombic weights to 0.0 (the default).
+</P>
+<P>One exception to this rule is the <I>extra</I> option itself.  It is not
 reset to its default value of 0 each time the special_bonds command is
 invoked.  This is because it can also be set by the
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> and <a class="reference internal" href="create_box.html"><em>create_box</em></a> commands,
+<A HREF = "read_data.html">read_data</A> and <A HREF = "create_box.html">create_box</A> commands,
 so this command will not override those settings unless you explicitly
-use <em>extra</em> as an option.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a>, <a class="reference internal" href="fix_bond_create.html"><em>fix bond/create</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>All 3 Lennard-Jones and 3 Coulombic weighting coefficients = 0.0,
-angle = no, dihedral = no, and extra = 0.</p>
-<hr class="docutils" />
-<p id="cornell"><strong>(Cornell)</strong> Cornell, Cieplak, Bayly, Gould, Merz, Ferguson,
-Spellmeyer, Fox, Caldwell, Kollman, JACS 117, 5179-5197 (1995).</p>
-<p id="kremer"><strong>(Kremer)</strong> Kremer, Grest, J Chem Phys, 92, 5057 (1990).</p>
-<p id="mackerell"><strong>(MacKerell)</strong> MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field,
-Fischer, Gao, Guo, Ha, et al, J Phys Chem, 102, 3586 (1998).</p>
-<p id="mayo"><strong>(Mayo)</strong> Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909
-(1990).</p>
-</div>
-</div>
+use <I>extra</I> as an option.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "delete_bonds.html">delete_bonds</A>, <A HREF = "fix_bond_create.html">fix bond/create</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>All 3 Lennard-Jones and 3 Coulombic weighting coefficients = 0.0,
+angle = no, dihedral = no, and extra = 0.
+</P>
+<HR>
 
+<A NAME = "Cornell"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Cornell)</B> Cornell, Cieplak, Bayly, Gould, Merz, Ferguson,
+Spellmeyer, Fox, Caldwell, Kollman, JACS 117, 5179-5197 (1995).
+</P>
+<A NAME = "Kremer"></A>
 
-  <hr/>
+<P><B>(Kremer)</B> Kremer, Grest, J Chem Phys, 92, 5057 (1990).
+</P>
+<A NAME = "MacKerell"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+<P><B>(MacKerell)</B> MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field,
+Fischer, Gao, Guo, Ha, et al, J Phys Chem, 102, 3586 (1998).
+</P>
+<A NAME = "Mayo"></A>
 
-</footer>
-
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
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\ No newline at end of file
+<P><B>(Mayo)</B> Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909
+(1990).
+</P>
+</HTML>
diff --git a/doc/suffix.html b/doc/suffix.html
index cca1d948b1..c1aae192de 100644
--- a/doc/suffix.html
+++ b/doc/suffix.html
@@ -1,279 +1,105 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="suffix-command">
-<span id="index-0"></span><h1>suffix command<a class="headerlink" href="#suffix-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>suffix style
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>off</em> or <em>on</em> or <em>cuda</em> or <em>gpu</em> or <em>intel</em> or <em>kk</em> or <em>omp</em> or <em>opt</em></li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>suffix off
+
+
+<HR>
+
+<H3>suffix command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>suffix style 
+</PRE>
+<UL><LI>style = <I>off</I> or <I>on</I> or <I>cuda</I> or <I>gpu</I> or <I>intel</I> or <I>kk</I> or <I>omp</I> or <I>opt</I> 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>suffix off
 suffix on
 suffix gpu
 suffix intel
-suffix kk
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command allows you to use variants of various styles if they
-exist.  In that respect it operates the same as the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a>.  It also has options
-to turn off or back on any suffix setting made via the command line.</p>
-<p>The specified style can be <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or
-<em>opt</em>.  These refer to optional packages that LAMMPS can be built
-with, as described in <a class="reference internal" href="Section_start.html#start-3"><span>this section of the manual</span></a>.  The &#8220;cuda&#8221; style corresponds to
-the USER-CUDA package, the &#8220;gpu&#8221; style to the GPU package, the &#8220;intel&#8221;
-style to the USER-INTEL package, the &#8220;kk&#8221; style to the KOKKOS package,
-the &#8220;omp&#8221; style to the USER-OMP package, and the &#8220;opt&#8221; style to the
-OPT package,</p>
-<p>These are the variants these packages provide:</p>
-<ul class="simple">
-<li>USER-CUDA = a collection of atom, pair, fix, compute, and intergrate
-styles, optimized to run on one or more NVIDIA GPUs</li>
-<li>GPU = a handful of pair styles and the PPPM kspace_style, optimized to
-run on one or more GPUs or multicore CPU/GPU nodes</li>
-<li>USER-INTEL = a collection of pair styles and neighbor routines
+suffix kk 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This command allows you to use variants of various styles if they
+exist.  In that respect it operates the same as the <A HREF = "Section_start.html#start_7">-suffix
+command-line switch</A>.  It also has options
+to turn off or back on any suffix setting made via the command line.
+</P>
+<P>The specified style can be <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or
+<I>opt</I>.  These refer to optional packages that LAMMPS can be built
+with, as described in <A HREF = "Section_start.html#start_3">this section of the
+manual</A>.  The "cuda" style corresponds to
+the USER-CUDA package, the "gpu" style to the GPU package, the "intel"
+style to the USER-INTEL package, the "kk" style to the KOKKOS package,
+the "omp" style to the USER-OMP package, and the "opt" style to the
+OPT package,
+</P>
+<P>These are the variants these packages provide:
+</P>
+<UL><LI>USER-CUDA = a collection of atom, pair, fix, compute, and intergrate
+styles, optimized to run on one or more NVIDIA GPUs 
+
+<LI>GPU = a handful of pair styles and the PPPM kspace_style, optimized to
+run on one or more GPUs or multicore CPU/GPU nodes 
+
+<LI>USER-INTEL = a collection of pair styles and neighbor routines
 optimized to run in single, mixed, or double precision on CPUs and
-Intel(R) Xeon Phi(TM) coprocessors.</li>
-<li>KOKKOS = a collection of atom, pair, and fix styles optimized to run
+Intel(R) Xeon Phi(TM) coprocessors. 
+
+<LI>KOKKOS = a collection of atom, pair, and fix styles optimized to run
 using the Kokkos library on various kinds of hardware, including GPUs
-via Cuda and many-core chips via OpenMP or threading.</li>
-<li>USER-OMP = a collection of pair, bond, angle, dihedral, improper,
+via Cuda and many-core chips via OpenMP or threading. 
+
+<LI>USER-OMP = a collection of pair, bond, angle, dihedral, improper,
 kspace, compute, and fix styles with support for OpenMP
-multi-threading</li>
-<li>OPT = a handful of pair styles, cache-optimized for faster CPU
-performance</li>
-</ul>
-<p>As an example, all of the packages provide a <a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut</em></a> variant, with style names lj/cut/opt, lj/cut/omp,
+multi-threading 
+
+<LI>OPT = a handful of pair styles, cache-optimized for faster CPU
+performance 
+</UL>
+<P>As an example, all of the packages provide a <A HREF = "pair_lj.html">pair_style
+lj/cut</A> variant, with style names lj/cut/opt, lj/cut/omp,
 lj/cut/gpu, lj/cut/intel, lj/cut/cuda, or lj/cut/kk.  A variant styles
 can be specified explicitly in your input script, e.g. pair_style
 lj/cut/gpu. If the suffix command is used with the appropriate style,
 you do not need to modify your input script.  The specified suffix
 (opt,omp,gpu,intel,cuda,kk) is automatically appended whenever your
-input script command creates a new <a class="reference internal" href="atom_style.html"><em>atom</em></a>,
-<a class="reference internal" href="pair_style.html"><em>pair</em></a>, <a class="reference internal" href="bond_style.html"><em>bond</em></a>,
-<a class="reference internal" href="angle_style.html"><em>angle</em></a>, <a class="reference internal" href="dihedral_style.html"><em>dihedral</em></a>,
-<a class="reference internal" href="improper_style.html"><em>improper</em></a>, <a class="reference internal" href="kspace_style.html"><em>kspace</em></a>,
-<a class="reference internal" href="fix.html"><em>fix</em></a>, <a class="reference internal" href="compute.html"><em>compute</em></a>, or <a class="reference internal" href="run_style.html"><em>run</em></a> style.
+input script command creates a new <A HREF = "atom_style.html">atom</A>,
+<A HREF = "pair_style.html">pair</A>, <A HREF = "bond_style.html">bond</A>,
+<A HREF = "angle_style.html">angle</A>, <A HREF = "dihedral_style.html">dihedral</A>,
+<A HREF = "improper_style.html">improper</A>, <A HREF = "kspace_style.html">kspace</A>,
+<A HREF = "fix.html">fix</A>, <A HREF = "compute.html">compute</A>, or <A HREF = "run_style.html">run</A> style.
 If the variant version does not exist, the standard version is
-created.</p>
-<p>When using the intel suffix, LAMMPS will first attempt to use a style
+created.
+</P>
+<P>When using the intel suffix, LAMMPS will first attempt to use a style
 with the intel suffix.  If the USER-OMP package is installed, the the
 omp suffix will be tried as a second choice, if a requested style is
-not available in the USER-INTEL package.</p>
-<p>If the specified style is <em>off</em>, then any previously specified suffix
+not available in the USER-INTEL package.
+</P>
+<P>If the specified style is <I>off</I>, then any previously specified suffix
 is temporarily disabled, whether it was specified by a command-line
-switch or a previous suffix command.  If the specified style is <em>on</em>,
+switch or a previous suffix command.  If the specified style is <I>on</I>,
 a disabled suffix is turned back on.  The use of these 2 commands lets
 your input script use a standard LAMMPS style (i.e. a non-accelerated
 variant), which can be useful for testing or benchmarking purposes.
 Of course this is also possible by not using any suffix commands, and
 explictly appending or not appending the suffix to the relevant
-commands in your input script.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="Section_start.html#start-7"><span>Command-line switch -suffix</span></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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-  
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-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
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-
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-    <script type="text/javascript" src="_static/js/theme.js"></script>
-  
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\ No newline at end of file
+commands in your input script.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "Section_start.html#start_7">Command-line switch -suffix</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/tad.html b/doc/tad.html
index aa0bff9b8e..b3e0982342 100644
--- a/doc/tad.html
+++ b/doc/tad.html
@@ -1,186 +1,77 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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-           <div itemprop="articleBody">
-            
-  <div class="section" id="tad-command">
-<span id="index-0"></span><h1>tad command<a class="headerlink" href="#tad-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>tad N t_event T_lo T_hi delta tmax compute-ID keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>N = # of timesteps to run (not including dephasing/quenching)</li>
-<li>t_event = timestep interval between event checks</li>
-<li>T_lo = temperature at which event times are desired</li>
-<li>T_hi = temperature at which MD simulation is performed</li>
-<li>delta = desired confidence level for stopping criterion</li>
-<li>tmax = reciprocal of lowest expected preexponential factor (time units)</li>
-<li>compute-ID = ID of the compute used for event detection</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>min</em> or <em>neb</em> or <em>min_style</em> or <em>neb_style</em> or <em>neb_log</em></li>
-</ul>
-<pre class="literal-block">
-<em>min</em> values = etol ftol maxiter maxeval
+
+
+<HR>
+
+<H3>tad command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>tad N t_event T_lo T_hi delta tmax compute-ID keyword value ... 
+</PRE>
+<UL><LI>N = # of timesteps to run (not including dephasing/quenching) 
+
+<LI>t_event = timestep interval between event checks 
+
+<LI>T_lo = temperature at which event times are desired 
+
+<LI>T_hi = temperature at which MD simulation is performed 
+
+<LI>delta = desired confidence level for stopping criterion 
+
+<LI>tmax = reciprocal of lowest expected preexponential factor (time units) 
+
+<LI>compute-ID = ID of the compute used for event detection 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>min</I> or <I>neb</I> or <I>min_style</I> or <I>neb_style</I> or <I>neb_log</I> 
+
+<PRE>  <I>min</I> values = etol ftol maxiter maxeval
     etol = stopping tolerance for energy (energy units)
     ftol = stopping tolerance for force (force units)
     maxiter = max iterations of minimize
     maxeval = max number of force/energy evaluations
-  <em>neb</em> values = ftol N1 N2 Nevery
+  <I>neb</I> values = ftol N1 N2 Nevery
     etol = stopping tolerance for energy (energy units)
     ftol = stopping tolerance for force (force units)
-    N1 = max # of iterations (timesteps) to run initial NEB
+    N1 = max # of iterations (timesteps) to run initial NEB 
     N2 = max # of iterations (timesteps) to run barrier-climbing NEB
     Nevery = print NEB statistics every this many timesteps
-  <em>neb_style</em> value = <em>quickmin</em> or <em>fire</em>
-  <em>neb_step</em> value = dtneb
+  <I>neb_style</I> value = <I>quickmin</I> or <I>fire</I>
+  <I>neb_step</I> value = dtneb
     dtneb = timestep for NEB damped dynamics minimization
-  <em>neb_log</em> value = file where NEB statistics are printed
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>tad 2000 50 1800 2300 0.01 0.01 event
-tad 2000 50 1800 2300 0.01 0.01 event &amp;
-    min 1e-05 1e-05 100 100 &amp;
-    neb 0.0 0.01 200 200 20 &amp;
-    min_style cg &amp;
-    neb_style fire &amp;
-    neb_log log.neb
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Run a temperature accelerated dynamics (TAD) simulation. This method
+  <I>neb_log</I> value = file where NEB statistics are printed 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>tad 2000 50 1800 2300 0.01 0.01 event
+tad 2000 50 1800 2300 0.01 0.01 event &
+    min 1e-05 1e-05 100 100 &
+    neb 0.0 0.01 200 200 20 &
+    min_style cg &
+    neb_style fire &
+    neb_log log.neb 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Run a temperature accelerated dynamics (TAD) simulation. This method
 requires two or more partitions to perform NEB transition state
-searches.</p>
-<p>TAD is described in <a class="reference internal" href="#voter"><span>this paper</span></a> by Art Voter.  It is a method
+searches.
+</P>
+<P>TAD is described in <A HREF = "#Voter">this paper</A> by Art Voter.  It is a method
 that uses accelerated dynamics at an elevated temperature to generate
 results at a specified lower temperature.  A good overview of
-accelerated dynamics methods for such systems is given in <a class="reference internal" href="#voter2"><span>this review paper</span></a> from the same group. In general, these methods assume
+accelerated dynamics methods for such systems is given in <A HREF = "#Voter2">this review
+paper</A> from the same group. In general, these methods assume
 that the long-time dynamics is dominated by infrequent events i.e. the
 system is is confined to low energy basins for long periods,
 punctuated by brief, randomly-occurring transitions to adjacent
@@ -199,24 +90,28 @@ reflected backwards into the current basin.  This is repeated until
 the stopping criterion is satisfied, at which point the event with the
 earliest low-temperature occurrence time is selected.  The stopping
 criterion is that the confidence measure be greater than
-1-<em>delta</em>. The confidence measure is the probability that no earlier
+1-<I>delta</I>. The confidence measure is the probability that no earlier
 low-temperature event will occur at some later time in the
 high-temperature simulation.  hTST provides an lower bound for this
 probability, based on the user-specified minimum pre-exponential
-factor (reciprocal of <em>tmax</em>).</p>
-<p>In order to estimate the energy barrier for each event, the TAD method
-invokes the <a class="reference internal" href="neb.html"><em>NEB</em></a> method. Each NEB replica runs on a
+factor (reciprocal of <I>tmax</I>).
+</P>
+<P>In order to estimate the energy barrier for each event, the TAD method
+invokes the <A HREF = "neb.html">NEB</A> method. Each NEB replica runs on a
 partition of processors. The current NEB implementation in LAMMPS
 restricts you to having exactly one processor per replica. For more
-information, see the documentation for the <a class="reference internal" href="neb.html"><em>neb</em></a> command.  In
+information, see the documentation for the <A HREF = "neb.html">neb</A> command.  In
 the current LAMMPS implementation of TAD, all the non-NEB TAD
 operations are performed on the first partition, while the other
-partitions remain idle. See <a class="reference internal" href="Section_howto.html#howto-5"><span>Section_howto 5</span></a> of the manual for further discussion of
-multi-replica simulations.</p>
-<p>A TAD run has several stages, which are repeated each time an event is
-performed.  The logic for a TAD run is as follows:</p>
-<div class="highlight-python"><div class="highlight"><pre>while (time remains):
-  while (time &lt; tstop):
+partitions remain idle. See <A HREF = "Section_howto.html#howto_5">Section_howto
+5</A> of the manual for further discussion of
+multi-replica simulations.
+</P>
+<P>A TAD run has several stages, which are repeated each time an event is
+performed.  The logic for a TAD run is as follows:
+</P>
+<PRE>while (time remains):
+  while (time < tstop):
     until (event occurs):
       run dynamics for t_event steps
       quench
@@ -225,111 +120,129 @@ performed.  The logic for a TAD run is as follows:</p>
     update earliest event
     update tstop
     reflect back into current basin
-  execute earliest event
-</pre></div>
-</div>
-<p>Before this outer loop begins, the initial potential energy basin is
+  execute earliest event 
+</PRE>
+<P>Before this outer loop begins, the initial potential energy basin is
 identified by quenching (an energy minimization, see below) the
-initial state and storing the resulting coordinates for reference.</p>
-<p>Inside the inner loop, dynamics is run continuously according to
+initial state and storing the resulting coordinates for reference.
+</P>
+<P>Inside the inner loop, dynamics is run continuously according to
 whatever integrator has been specified by the user, stopping every
-<em>t_event</em> steps to check if a transition event has occurred.  This
+<I>t_event</I> steps to check if a transition event has occurred.  This
 check is performed by quenching the system and comparing the resulting
-atom coordinates to the coordinates from the previous basin.</p>
-<p>A quench is an energy minimization and is performed by whichever
-algorithm has been defined by the <a class="reference internal" href="min_style.html"><em>min_style</em></a> command;
+atom coordinates to the coordinates from the previous basin.
+</P>
+<P>A quench is an energy minimization and is performed by whichever
+algorithm has been defined by the <A HREF = "min_style.html">min_style</A> command;
 its default is the CG minimizer.  The tolerances and limits for each
-quench can be set by the <em>min</em> keyword.  Note that typically, you do
+quench can be set by the <I>min</I> keyword.  Note that typically, you do
 not need to perform a highly-converged minimization to detect a
-transition event.</p>
-<p>The event check is performed by a compute with the specified
-<em>compute-ID</em>.  Currently there is only one compute that works with the
-TAD commmand, which is the <a class="reference internal" href="compute_event_displace.html"><em>compute event/displace</em></a> command.  Other
-event-checking computes may be added.  <a class="reference internal" href="compute_event_displace.html"><em>Compute event/displace</em></a> checks whether any atom in
+transition event.
+</P>
+<P>The event check is performed by a compute with the specified
+<I>compute-ID</I>.  Currently there is only one compute that works with the
+TAD commmand, which is the <A HREF = "compute_event_displace.html">compute
+event/displace</A> command.  Other
+event-checking computes may be added.  <A HREF = "compute_event_displace.html">Compute
+event/displace</A> checks whether any atom in
 the compute group has moved further than a specified threshold
-distance.  If so, an &#8220;event&#8221; has occurred.</p>
-<p>The NEB calculation is similar to that invoked by the <a class="reference internal" href="neb.html"><em>neb</em></a>
+distance.  If so, an "event" has occurred.
+</P>
+<P>The NEB calculation is similar to that invoked by the <A HREF = "neb.html">neb</A>
 command, except that the final state is generated internally, instead
 of being read in from a file.  The style of minimization performed by
-NEB is determined by the <em>neb_style</em> keyword and must be a damped
+NEB is determined by the <I>neb_style</I> keyword and must be a damped
 dynamics minimizer.  The tolerances and limits for each NEB
-calculation can be set by the <em>neb</em> keyword.  As discussed on the
-<a class="reference internal" href="neb.html"><em>neb</em></a>, it is often advantageous to use a larger timestep for
+calculation can be set by the <I>neb</I> keyword.  As discussed on the
+<A HREF = "neb.html">neb</A>, it is often advantageous to use a larger timestep for
 NEB than for normal dyanmics.  Since the size of the timestep set by
-the <a class="reference internal" href="timestep.html"><em>timestep</em></a> command is used by TAD for performing
-dynamics, there is a <em>neb_step</em> keyword which can be used to set a
-larger timestep for each NEB calculation if desired.</p>
-<hr class="docutils" />
-<p>A key aspect of the TAD method is setting the stopping criterion
+the <A HREF = "timestep.html">timestep</A> command is used by TAD for performing
+dynamics, there is a <I>neb_step</I> keyword which can be used to set a
+larger timestep for each NEB calculation if desired.
+</P>
+<HR>
+
+<P>A key aspect of the TAD method is setting the stopping criterion
 appropriately.  If this criterion is too conservative, then many
 events must be generated before one is finally executed.  Conversely,
 if this criterion is too aggressive, high-entropy high-barrier events
 will be over-sampled, while low-entropy low-barrier events will be
 under-sampled. If the lowest pre-exponential factor is known fairly
-accurately, then it can be used to estimate <em>tmax</em>, and the value of
-<em>delta</em> can be set to the desired confidence level e.g. <em>delta</em> = 0.05
+accurately, then it can be used to estimate <I>tmax</I>, and the value of
+<I>delta</I> can be set to the desired confidence level e.g. <I>delta</I> = 0.05
 corresponds to 95% confidence. However, for systems where the dynamics
 are not well characterized (the most common case), it will be
-necessary to experiment with the values of <em>delta</em> and <em>tmax</em> to get a
-good trade-off between accuracy and performance.</p>
-<p>A second key aspect is the choice of <em>t_hi</em>. A larger value greatly
+necessary to experiment with the values of <I>delta</I> and <I>tmax</I> to get a
+good trade-off between accuracy and performance.
+</P>
+<P>A second key aspect is the choice of <I>t_hi</I>. A larger value greatly
 increases the rate at which new events are generated.  However, too
 large a value introduces errors due to anharmonicity (not accounted
 for within hTST). Once again, for any given system, experimentation is
-necessary to determine the best value of <em>t_hi</em>.</p>
-<hr class="docutils" />
-<p>Five kinds of output can be generated during a TAD run: event
+necessary to determine the best value of <I>t_hi</I>.
+</P>
+<HR>
+
+<P>Five kinds of output can be generated during a TAD run: event
 statistics, NEB statistics, thermodynamic output by each replica, dump
-files, and restart files.</p>
-<p>Event statistics are printed to the screen and master log.lammps file
+files, and restart files.
+</P>
+<P>Event statistics are printed to the screen and master log.lammps file
 each time an event is executed. The quantities are the timestep, CPU
-time, global event number <em>N</em>, local event number <em>M</em>, event status,
-energy barrier, time margin, <em>t_lo</em> and <em>delt_lo</em>.  The timestep is
+time, global event number <I>N</I>, local event number <I>M</I>, event status,
+energy barrier, time margin, <I>t_lo</I> and <I>delt_lo</I>.  The timestep is
 the usual LAMMPS timestep, which corresponds to the high-temperature
 time at which the event was detected, in units of timestep.  The CPU
 time is the total processor time since the start of the TAD run.  The
-global event number <em>N</em> is a counter that increments with each
-executed event. The local event number <em>M</em> is a counter that resets to
-zero upon entering each new basin.  The event status is <em>E</em> when an
-event is executed, and is <em>D</em> for an event that is detected, while
-<em>DF</em> is for a detected event that is also the earliest (first) event
-at the low temperature.</p>
-<p>The time margin is the ratio of the high temperature time in the
+global event number <I>N</I> is a counter that increments with each
+executed event. The local event number <I>M</I> is a counter that resets to
+zero upon entering each new basin.  The event status is <I>E</I> when an
+event is executed, and is <I>D</I> for an event that is detected, while
+<I>DF</I> is for a detected event that is also the earliest (first) event
+at the low temperature.
+</P>
+<P>The time margin is the ratio of the high temperature time in the
 current basin to the stopping time. This last number can be used to
-judge whether the stopping time is too short or too long (see above).</p>
-<p><em>t_lo</em> is the low-temperature event time when the current basin was
-entered, in units of timestep.  del*t_lo* is the time of each detected
-event, measured relative to <em>t_lo</em>.  <em>delt_lo</em> is equal to the
+judge whether the stopping time is too short or too long (see above).
+</P>
+<P><I>t_lo</I> is the low-temperature event time when the current basin was
+entered, in units of timestep.  del<I>t_lo</I> is the time of each detected
+event, measured relative to <I>t_lo</I>.  <I>delt_lo</I> is equal to the
 high-temperature time since entering the current basin, scaled by an
 exponential factor that depends on the hi/lo temperature ratio and the
-energy barrier for that event.</p>
-<p>On lines for executed events, with status <em>E</em>, the global event number
-is incremented by one,
-the local event number and time margin are reset to zero,
-while the global event number, energy barrier, and
-<em>delt_lo</em> match the last event with status <em>DF</em>
-in the immediately preceding block of detected events.
-The low-temperature event time <em>t_lo</em> is incremented by <em>delt_lo</em>.</p>
-<p>NEB statistics are written to the file specified by the <em>neb_log</em>
-keyword. If the keyword value is &#8220;none&#8221;, then no NEB statistics are
-printed out. The statistics are written every <em>Nevery</em> timesteps.  See
-the <a class="reference internal" href="neb.html"><em>neb</em></a> command for a full description of the NEB
+energy barrier for that event.
+</P>
+<P>On lines for executed events, with status <I>E</I>, the global event number 
+is incremented by one, 
+the local event number and time margin are reset to zero, 
+while the global event number, energy barrier, and 
+<I>delt_lo</I> match the last event with status <I>DF</I> 
+in the immediately preceding block of detected events.  
+The low-temperature event time <I>t_lo</I> is incremented by <I>delt_lo</I>.
+</P>
+<P>NEB statistics are written to the file specified by the <I>neb_log</I>
+keyword. If the keyword value is "none", then no NEB statistics are
+printed out. The statistics are written every <I>Nevery</I> timesteps.  See
+the <A HREF = "neb.html">neb</A> command for a full description of the NEB
 statistics. When invoked from TAD, NEB statistics are never printed to
-the screen.</p>
-<p>Because the NEB calculation must run on multiple partitions, LAMMPS
+the screen.
+</P>
+<P>Because the NEB calculation must run on multiple partitions, LAMMPS
 produces additional screen and log files for each partition,
 e.g. log.lammps.0, log.lammps.1, etc. For the TAD command, these
 contain the thermodynamic output of each NEB replica. In addition, the
 log file for the first partition, log.lammps.0, will contain
 thermodynamic output from short runs and minimizations corresponding
 to the dynamics and quench operations, as well as a line for each new
-detected event, as described above.</p>
-<p>After the TAD command completes, timing statistics for the TAD run are
-printed in each replica&#8217;s log file, giving a breakdown of how much CPU
-time was spent in each stage (NEB, dynamics, quenching, etc).</p>
-<p>Any <a class="reference internal" href="dump.html"><em>dump files</em></a> defined in the input script will be written
+detected event, as described above.
+</P>
+<P>After the TAD command completes, timing statistics for the TAD run are
+printed in each replica's log file, giving a breakdown of how much CPU
+time was spent in each stage (NEB, dynamics, quenching, etc).
+</P>
+<P>Any <A HREF = "dump.html">dump files</A> defined in the input script will be written
 to during a TAD run at timesteps when an event is executed.  This
-means the the requested dump frequency in the <a class="reference internal" href="dump.html"><em>dump</em></a> command
+means the the requested dump frequency in the <A HREF = "dump.html">dump</A> command
 is ignored.  There will be one dump file (per dump command) created
 for all partitions.  The atom coordinates of the dump snapshot are
 those of the minimum energy configuration resulting from quenching
@@ -337,22 +250,24 @@ following the executed event.  The timesteps written into the dump
 files correspond to the timestep at which the event occurred and NOT
 the clock.  A dump snapshot corresponding to the initial minimum state
 used for event detection is written to the dump file at the beginning
-of each TAD run.</p>
-<p>If the <a class="reference internal" href="restart.html"><em>restart</em></a> command is used, a single restart file
+of each TAD run.
+</P>
+<P>If the <A HREF = "restart.html">restart</A> command is used, a single restart file
 for all the partitions is generated, which allows a TAD run to be
 continued by a new input script in the usual manner.  The restart file
 is generated after an event is executed. The restart file contains a
 snapshot of the system in the new quenched state, including the event
 number and the low-temperature time.  The restart frequency specified
-in the <a class="reference internal" href="restart.html"><em>restart</em></a> command is interpreted differently when
+in the <A HREF = "restart.html">restart</A> command is interpreted differently when
 performing a TAD run.  It does not mean the timestep interval between
 restart files.  Instead it means an event interval for executed
 events.  Thus a frequency of 1 means write a restart file every time
 an event is executed.  A frequency of 10 means write a restart file
 every 10th executed event.  When an input script reads a restart file
 from a previous TAD run, the new script can be run on a different
-number of replicas or processors.</p>
-<p>Note that within a single state, the dynamics will typically
+number of replicas or processors.
+</P>
+<P>Note that within a single state, the dynamics will typically
 temporarily continue beyond the event that is ultimately chosen, until
 the stopping criterionis satisfied.  When the event is eventually
 executed, the timestep counter is reset to the value when the event
@@ -361,103 +276,52 @@ timestep counter is reset to the value at the start of the
 minimization. This means that the timesteps listed in the replica log
 files do not always increase monotonically. However, the timestep
 values printed to the master log file, dump files, and restart files
-are always monotonically increasing.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command can only be used if LAMMPS was built with the REPLICA
-package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
-for more info on packages.</p>
-<p><em>N</em> setting must be integer multiple of <em>t_event</em>.</p>
-<p>Runs restarted from restart files written during a TAD run will only
+are always monotonically increasing.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>This command can only be used if LAMMPS was built with the REPLICA
+package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
+for more info on packages.
+</P>
+<P><I>N</I> setting must be integer multiple of <I>t_event</I>.
+</P>
+<P>Runs restarted from restart files written during a TAD run will only
 produce identical results if the user-specified integrator supports
-exact restarts. So <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> will produce an exact
-restart, but <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> will not.</p>
-<p>This command cannot be used when any fixes are defined that keep track
+exact restarts. So <A HREF = "fix_nh.html">fix nvt</A> will produce an exact
+restart, but <A HREF = "fix_langevin.html">fix langevin</A> will not.
+</P>
+<P>This command cannot be used when any fixes are defined that keep track
 of elapsed time to perform time-dependent operations.  Examples
-include the &#8220;ave&#8221; fixes such as <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>.  Also <a class="reference internal" href="fix_dt_reset.html"><em>fix dt/reset</em></a> and <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a>.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute_event_displace.html"><em>compute event/displace</em></a>,
-<a class="reference internal" href="min_modify.html"><em>min_modify</em></a>, <a class="reference internal" href="min_style.html"><em>min_style</em></a>,
-<a class="reference internal" href="run_style.html"><em>run_style</em></a>, <a class="reference internal" href="minimize.html"><em>minimize</em></a>,
-<a class="reference internal" href="temper.html"><em>temper</em></a>, <a class="reference internal" href="neb.html"><em>neb</em></a>,
-<a class="reference internal" href="prd.html"><em>prd</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are <em>min</em> = 0.1 0.1 40 50, <em>neb</em> = 0.01 100 100
-10, <em>neb_style</em> = <em>quickmin</em>, <em>neb_step</em> = the same timestep set by
-the <a class="reference internal" href="timestep.html"><em>timestep</em></a> command, and <em>neb_log</em> = &#8220;none&#8221;.</p>
-<hr class="docutils" />
-<p id="voter"><strong>(Voter)</strong> Sorensen and Voter, J Chem Phys, 112, 9599 (2000)</p>
-<p id="voter2"><strong>(Voter2)</strong> Voter, Montalenti, Germann, Annual Review of Materials
-Research 32, 321 (2002).</p>
-</div>
-</div>
+include the "ave" fixes such as <A HREF = "fix_ave_spatial.html">fix
+ave/spatial</A>.  Also <A HREF = "fix_dt_reset.html">fix
+dt/reset</A> and <A HREF = "fix_deposit.html">fix deposit</A>.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute_event_displace.html">compute event/displace</A>,
+<A HREF = "min_modify.html">min_modify</A>, <A HREF = "min_style.html">min_style</A>,
+<A HREF = "run_style.html">run_style</A>, <A HREF = "minimize.html">minimize</A>,
+<A HREF = "temper.html">temper</A>, <A HREF = "neb.html">neb</A>,
+<A HREF = "prd.html">prd</A>
+</P>
+<P><B>Default:</B> 
+</P>
+<P>The option defaults are <I>min</I> = 0.1 0.1 40 50, <I>neb</I> = 0.01 100 100
+10, <I>neb_style</I> = <I>quickmin</I>, <I>neb_step</I> = the same timestep set by
+the <A HREF = "timestep.html">timestep</A> command, and <I>neb_log</I> = "none".
+</P>
+<HR>
 
+<A NAME = "Voter"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Voter)</B> Sorensen and Voter, J Chem Phys, 112, 9599 (2000) 
+</P>
+<A NAME = "Voter2"></A>
 
-  <hr/>
-
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-    <p>
-        &copy; Copyright .
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\ No newline at end of file
+<P><B>(Voter2)</B> Voter, Montalenti, Germann, Annual Review of Materials
+Research 32, 321 (2002).
+</P>
+</HTML>
diff --git a/doc/temper.html b/doc/temper.html
index f4956cc540..fd5727b883 100644
--- a/doc/temper.html
+++ b/doc/temper.html
@@ -1,198 +1,86 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="temper-command">
-<span id="index-0"></span><h1>temper command<a class="headerlink" href="#temper-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>temper N M temp fix-ID seed1 seed2 index
-</pre></div>
-</div>
-<ul class="simple">
-<li>N = total # of timesteps to run</li>
-<li>M = attempt a tempering swap every this many steps</li>
-<li>temp = initial temperature for this ensemble</li>
-<li>fix-ID = ID of the fix that will control temperature during the run</li>
-<li>seed1 = random # seed used to decide on adjacent temperature to partner with</li>
-<li>seed2 = random # seed for Boltzmann factor in Metropolis swap</li>
-<li>index = which temperature (0 to N-1) I am simulating (optional)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>temper 100000 100 $t tempfix 0 58728
-temper 40000 100 $t tempfix 0 32285 $w
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Run a parallel tempering or replica exchange simulation using multiple
-replicas (ensembles) of a system.  Two or more replicas must be used.</p>
-<p>Each replica runs on a partition of one or more processors.  Processor
+
+
+<HR>
+
+<H3>temper command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>temper N M temp fix-ID seed1 seed2 index 
+</PRE>
+<UL><LI>N = total # of timesteps to run
+<LI>M = attempt a tempering swap every this many steps
+<LI>temp = initial temperature for this ensemble
+<LI>fix-ID = ID of the fix that will control temperature during the run
+<LI>seed1 = random # seed used to decide on adjacent temperature to partner with
+<LI>seed2 = random # seed for Boltzmann factor in Metropolis swap 
+<LI>index = which temperature (0 to N-1) I am simulating (optional) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>temper 100000 100 $t tempfix 0 58728
+temper 40000 100 $t tempfix 0 32285 $w 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Run a parallel tempering or replica exchange simulation using multiple
+replicas (ensembles) of a system.  Two or more replicas must be used.
+</P>
+<P>Each replica runs on a partition of one or more processors.  Processor
 partitions are defined at run-time using the -partition command-line
-switch; see <a class="reference internal" href="Section_start.html#start-7"><span>Section_start 6</span></a> of the
+switch; see <A HREF = "Section_start.html#start_7">Section_start 6</A> of the
 manual.  Note that if you have MPI installed, you can run a
 multi-replica simulation with more replicas (partitions) than you have
 physical processors, e.g you can run a 10-replica simulation on one or
 two processors.  You will simply not get the performance speed-up you
-would see with one or more physical processors per replica.  See <a class="reference internal" href="Section_howto.html#howto-5"><span>this section</span></a> of the manual for further
-discussion.</p>
-<p>Each replica&#8217;s temperature is controlled at a different value by a fix
-with <em>fix-ID</em> that controls temperature.  Possible fix styles are
-<a class="reference internal" href="fix_nh.html"><em>nvt</em></a>, <a class="reference internal" href="fix_nh.html"><em>temp/berendsen</em></a>,
-<a class="reference internal" href="fix_langevin.html"><em>langevin</em></a> and <a class="reference internal" href="fix_temp_rescale.html"><em>temp/rescale</em></a>.
-The desired temperature is specified by <em>temp</em>, which is typically a
+would see with one or more physical processors per replica.  See <A HREF = "Section_howto.html#howto_5">this
+section</A> of the manual for further
+discussion.
+</P>
+<P>Each replica's temperature is controlled at a different value by a fix
+with <I>fix-ID</I> that controls temperature.  Possible fix styles are
+<A HREF = "fix_nh.html">nvt</A>, <A HREF = "fix_nh.html">temp/berendsen</A>,
+<A HREF = "fix_langevin.html">langevin</A> and <A HREF = "fix_temp_rescale.html">temp/rescale</A>.
+The desired temperature is specified by <I>temp</I>, which is typically a
 variable previously set in the input script, so that each partition is
-assigned a different temperature.  See the <a class="reference internal" href="variable.html"><em>variable</em></a>
-command for more details.  For example:</p>
-<div class="highlight-python"><div class="highlight"><pre>variable t world 300.0 310.0 320.0 330.0
+assigned a different temperature.  See the <A HREF = "variable.html">variable</A>
+command for more details.  For example:
+</P>
+<PRE>variable t world 300.0 310.0 320.0 330.0
 fix myfix all nvt $t $t 100.0
-temper 100000 100 $t myfix 3847 58382
-</pre></div>
-</div>
-<p>would define 4 temperatures, and assign one of them to the thermostat
-used by each replica, and to the temper command.</p>
-<p>As the tempering simulation runs for <em>N</em> timesteps, a temperature swap
-between adjacent ensembles will be attempted every <em>M</em> timesteps.  If
-<em>seed1</em> is 0, then the swap attempts will alternate between odd and
-even pairings.  If <em>seed1</em> is non-zero then it is used as a seed in a
+temper 100000 100 $t myfix 3847 58382 
+</PRE>
+<P>would define 4 temperatures, and assign one of them to the thermostat
+used by each replica, and to the temper command.
+</P>
+<P>As the tempering simulation runs for <I>N</I> timesteps, a temperature swap
+between adjacent ensembles will be attempted every <I>M</I> timesteps.  If
+<I>seed1</I> is 0, then the swap attempts will alternate between odd and
+even pairings.  If <I>seed1</I> is non-zero then it is used as a seed in a
 random number generator to randomly choose an odd or even pairing each
 time.  Each attempted swap of temperatures is either accepted or
 rejected based on a Boltzmann-weighted Metropolis criterion which uses
-<em>seed2</em> in the random number generator.</p>
-<p>As a tempering run proceeds, multiple log files and screen output
+<I>seed2</I> in the random number generator.
+</P>
+<P>As a tempering run proceeds, multiple log files and screen output
 files are created, one per replica.  By default these files are named
 log.lammps.M and screen.M where M is the replica number from 0 to N-1,
-with N = # of replicas.  See the <a class="reference internal" href="Section_start.html#start-7"><span>section on command-line switches</span></a> for info on how to change these
-names.</p>
-<p>The main screen and log file (log.lammps) will list information about
+with N = # of replicas.  See the <A HREF = "Section_start.html#start_7">section on command-line
+switches</A> for info on how to change these
+names.
+</P>
+<P>The main screen and log file (log.lammps) will list information about
 which temperature is assigned to each replica at each thermodynamic
-output timestep.  E.g. for a simulation with 16 replicas:</p>
-<div class="highlight-python"><div class="highlight"><pre>Running on 16 partitions of processors
+output timestep.  E.g. for a simulation with 16 replicas:
+</P>
+<PRE>Running on 16 partitions of processors
 Step T0 T1 T2 T3 T4 T5 T6 T7 T8 T9 T10 T11 T12 T13 T14 T15
 0    0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
 500  1 0 3 2 5 4 6 7 8 9 10 11 12 13 14 15
@@ -200,10 +88,9 @@ Step T0 T1 T2 T3 T4 T5 T6 T7 T8 T9 T10 T11 T12 T13 T14 T15
 1500 2 1 4 0 5 3 6 7 9 8 10 11 12 14 13 15
 2000 2 1 3 0 6 4 5 7 10 8 9 11 12 14 13 15
 2500 2 1 3 0 6 4 5 7 11 8 9 10 12 14 13 15
-...
-</pre></div>
-</div>
-<p>The column headings T0 to TN-1 mean which temperature is currently
+... 
+</PRE>
+<P>The column headings T0 to TN-1 mean which temperature is currently
 assigned to the replica 0 to N-1.  Thus the columns represent replicas
 and the value in each column is its temperature (also numbered 0 to
 N-1).  For example, a 0 in the 4th column (column T3, step 2500) means
@@ -211,101 +98,40 @@ that the 4th replica is assigned temperature 0, i.e. the lowest
 temperature.  You can verify this time sequence of temperature
 assignments for the Nth replica by comparing the Nth column of screen
 output to the thermodynamic data in the corresponding log.lammps.N or
-screen.N files as time proceeds.</p>
-<p>The last argument <em>index</em> in the temper command is optional and is
+screen.N files as time proceeds.
+</P>
+<P>The last argument <I>index</I> in the temper command is optional and is
 used when restarting a tempering run from a set of restart files (one
 for each replica) which had previously swapped to new temperatures.
-The <em>index</em> value (from 0 to N-1, where N is the # of replicas)
+The <I>index</I> value (from 0 to N-1, where N is the # of replicas)
 identifies which temperature the replica was simulating on the
 timestep the restart files were written.  Obviously, this argument
 must be a variable so that each partition has the correct value.  Set
-the variable to the <em>N</em> values listed in the log file for the previous
+the variable to the <I>N</I> values listed in the log file for the previous
 run for the replica temperatures at that timestep.  For example if the
-log file listed the following for a simulation with 5 replicas:</p>
-<div class="highlight-python"><div class="highlight"><pre>500000 2 4 0 1 3
-</pre></div>
-</div>
-<p>then a setting of</p>
-<div class="highlight-python"><div class="highlight"><pre>variable w world 2 4 0 1 3
-</pre></div>
-</div>
-<p>would be used to restart the run with a tempering command like the
-example above with $w as the last argument.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command can only be used if LAMMPS was built with the REPLICA
-package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
-for more info on packages.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="variable.html"><em>variable</em></a>, <a class="reference internal" href="prd.html"><em>prd</em></a>, <a class="reference internal" href="neb.html"><em>neb</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
+log file listed the following for a simulation with 5 replicas:
+</P>
+<PRE>500000 2 4 0 1 3 
+</PRE>
+<P>then a setting of
+</P>
+<PRE>variable w world 2 4 0 1 3 
+</PRE>
+<P>would be used to restart the run with a tempering command like the
+example above with $w as the last argument.
+</P>
+<HR>
 
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+<P><B>Restrictions:</B>
+</P>
+<P>This command can only be used if LAMMPS was built with the REPLICA
+package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
+for more info on packages.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "variable.html">variable</A>, <A HREF = "prd.html">prd</A>, <A HREF = "neb.html">neb</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/thermo.html b/doc/thermo.html
index 7c8531c7d8..aa36e9eb56 100644
--- a/doc/thermo.html
+++ b/doc/thermo.html
@@ -1,249 +1,64 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="thermo-command">
-<span id="index-0"></span><h1>thermo command<a class="headerlink" href="#thermo-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>thermo N
-</pre></div>
-</div>
-<ul class="simple">
-<li>N = output thermodynamics every N timesteps</li>
-<li>N can be a variable (see below)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>thermo 100
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Compute and print thermodynamic info (e.g. temperature, energy,
+
+
+<HR>
+
+<H3>thermo command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>thermo N 
+</PRE>
+<UL><LI>N = output thermodynamics every N timesteps
+<LI>N can be a variable (see below) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>thermo 100 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Compute and print thermodynamic info (e.g. temperature, energy,
 pressure) on timesteps that are a multiple of N and at the beginning
 and end of a simulation.  A value of 0 will only print thermodynamics
-at the beginning and end.</p>
-<p>The content and format of what is printed is controlled by the
-<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> and
-<a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a> commands.</p>
-<p>Instead of a numeric value, N can be specifed as an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a>, which should be specified as v_name, where
+at the beginning and end.
+</P>
+<P>The content and format of what is printed is controlled by the
+<A HREF = "thermo_style.html">thermo_style</A> and
+<A HREF = "thermo_modify.html">thermo_modify</A> commands.
+</P>
+<P>Instead of a numeric value, N can be specifed as an <A HREF = "variable.html">equal-style
+variable</A>, which should be specified as v_name, where
 name is the variable name.  In this case, the variable is evaluated at
 the beginning of a run to determine the next timestep at which
 thermodynamic info will be written out.  On that timestep, the
 variable will be evaluated again to determine the next timestep, etc.
 Thus the variable should return timestep values.  See the stagger()
-and logfreq() and stride() math functions for <a class="reference internal" href="variable.html"><em>equal-style variables</em></a>, as examples of useful functions to use in
+and logfreq() and stride() math functions for <A HREF = "variable.html">equal-style
+variables</A>, as examples of useful functions to use in
 this context.  Other similar math functions could easily be added as
-options for <a class="reference internal" href="variable.html"><em>equal-style variables</em></a>.</p>
-<p>For example, the following commands will output thermodynamic info at
-timesteps 0,10,20,30,100,200,300,1000,2000,etc:</p>
-<div class="highlight-python"><div class="highlight"><pre>variable     s equal logfreq(10,3,10)
-thermo               v_s
-</pre></div>
-</div>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a>, <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>thermo 0
-</pre></div>
-</div>
-</div>
-</div>
-
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+options for <A HREF = "variable.html">equal-style variables</A>.
+</P>
+<P>For example, the following commands will output thermodynamic info at
+timesteps 0,10,20,30,100,200,300,1000,2000,etc:
+</P>
+<PRE>variable	s equal logfreq(10,3,10)
+thermo	        v_s 
+</PRE>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "thermo_style.html">thermo_style</A>, <A HREF = "thermo_modify.html">thermo_modify</A>
+</P>
+<P><B>Default:</B>
+</P>
+<PRE>thermo 0 
+</PRE>
+</HTML>
diff --git a/doc/thermo_modify.html b/doc/thermo_modify.html
index 7b287273a5..5d2b90f230 100644
--- a/doc/thermo_modify.html
+++ b/doc/thermo_modify.html
@@ -1,355 +1,173 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="thermo-modify-command">
-<span id="index-0"></span><h1>thermo_modify command<a class="headerlink" href="#thermo-modify-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>thermo_modify keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>one or more keyword/value pairs may be listed</li>
-</ul>
-<pre class="literal-block">
-keyword = <em>lost</em> or <em>lost/bond</em> or <em>norm</em> or <em>flush</em> or <em>line</em> or <em>format</em> or <em>temp</em> or <em>press</em>:l
-  <em>lost</em> value = <em>error</em> or <em>warn</em> or <em>ignore</em>
-  <em>lost/bond</em> value = <em>error</em> or <em>warn</em> or <em>ignore</em>
-  <em>norm</em> value = <em>yes</em> or <em>no</em>
-  <em>flush</em> value = <em>yes</em> or <em>no</em>
-  <em>line</em> value = <em>one</em> or <em>multi</em>
-  <em>format</em> values = <em>int</em> string or <em>float</em> string or M string
+
+
+<HR>
+
+<H3>thermo_modify command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>thermo_modify keyword value ... 
+</PRE>
+<UL><LI>one or more keyword/value pairs may be listed 
+
+<PRE>keyword = <I>lost</I> or <I>lost/bond</I> or <I>norm</I> or <I>flush</I> or <I>line</I> or <I>format</I> or <I>temp</I> or <I>press</I>:l
+  <I>lost</I> value = <I>error</I> or <I>warn</I> or <I>ignore</I>
+  <I>lost/bond</I> value = <I>error</I> or <I>warn</I> or <I>ignore</I>
+  <I>norm</I> value = <I>yes</I> or <I>no</I>
+  <I>flush</I> value = <I>yes</I> or <I>no</I>
+  <I>line</I> value = <I>one</I> or <I>multi</I>
+  <I>format</I> values = <I>int</I> string or <I>float</I> string or M string
     M = integer from 1 to N, where N = # of quantities being printed
     string = C-style format string
-  <em>temp</em> value = compute ID that calculates a temperature
-  <em>press</em> value = compute ID that calculates a pressure
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>thermo_modify lost ignore flush yes
+  <I>temp</I> value = compute ID that calculates a temperature
+  <I>press</I> value = compute ID that calculates a pressure 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>thermo_modify lost ignore flush yes
 thermo_modify temp myTemp format 3 %15.8g
-thermo_modify line multi format float %g
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Set options for how thermodynamic information is computed and printed
-by LAMMPS.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">These options apply to the currently defined thermo
-style.  When you specify a <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command,
+thermo_modify line multi format float %g 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Set options for how thermodynamic information is computed and printed
+by LAMMPS.
+</P>
+<P>IMPORTANT NOTE: These options apply to the currently defined thermo
+style.  When you specify a <A HREF = "thermo_style.html">thermo_style</A> command,
 all thermodynamic settings are restored to their default values,
 including those previously reset by a thermo_modify command.  Thus if
 your input script specifies a thermo_style command, you should use the
-thermo_modify command after it.</p>
-</div>
-<p>The <em>lost</em> keyword determines whether LAMMPS checks for lost atoms
+thermo_modify command after it.
+</P>
+<P>The <I>lost</I> keyword determines whether LAMMPS checks for lost atoms
 each time it computes thermodynamics and what it does if atoms are
-lost.  An atom can be &#8220;lost&#8221; if it moves across a non-periodic
-simulation box <a class="reference internal" href="boundary.html"><em>boundary</em></a> or if it moves more than a box
+lost.  An atom can be "lost" if it moves across a non-periodic
+simulation box <A HREF = "boundary.html">boundary</A> or if it moves more than a box
 length outside the simulation domain (or more than a processor
 sub-domain length) before reneighboring occurs.  The latter case is
 typically due to bad dynamics, e.g. too large a timestep or huge
-forces and velocities.  If the value is <em>ignore</em>, LAMMPS does not
-check for lost atoms.  If the value is <em>error</em> or <em>warn</em>, LAMMPS
+forces and velocities.  If the value is <I>ignore</I>, LAMMPS does not
+check for lost atoms.  If the value is <I>error</I> or <I>warn</I>, LAMMPS
 checks and either issues an error or warning.  The code will exit with
 an error and continue with a warning.  A warning will only be issued
 once, the first time an atom is lost.  This can be a useful debugging
-option.</p>
-<p>The <em>lost/bond</em> keyword determines whether LAMMPS throws an error or
+option.
+</P>
+<P>The <I>lost/bond</I> keyword determines whether LAMMPS throws an error or
 not if an atom in a bonded interaction (bond, angle, etc) cannot be
 found when it creates bonded neighbor lists.  By default this is a
 fatal error.  However in some scenarios it may be desirable to only
 issue a warning or ignore it and skip the computation of the missing
 bond, angle, etc.  An example would be when gas molecules in a vapor
 are drifting out of the box through a fixed boundary condition (see
-the <a class="reference internal" href="boundary.html"><em>boundary</em></a> command).  In this case one atom may be
-deleted before the rest of the molecule is, on a later timestep.</p>
-<p>The <em>norm</em> keyword determines whether various thermodynamic output
+the <A HREF = "boundary.html">boundary</A> command).  In this case one atom may be
+deleted before the rest of the molecule is, on a later timestep.
+</P>
+<P>The <I>norm</I> keyword determines whether various thermodynamic output
 values are normalized by the number of atoms or not, depending on
-whether it is set to <em>yes</em> or <em>no</em>.  Different unit styles have
-different defaults for this setting (see below).  Even if <em>norm</em> is
-set to <em>yes</em>, a value is only normalized if it is an &#8220;extensive&#8221;
+whether it is set to <I>yes</I> or <I>no</I>.  Different unit styles have
+different defaults for this setting (see below).  Even if <I>norm</I> is
+set to <I>yes</I>, a value is only normalized if it is an "extensive"
 quantity, meaning that it scales with the number of atoms in the
 system.  For the thermo keywords described by the doc page for the
-<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command, all energy-related keywords
-are extensive, such as <em>pe</em> or <em>ebond</em> or <em>enthalpy</em>.  Other keywords
-such as <em>temp</em> or <em>press</em> are &#8220;intensive&#8221; meaning their value is
+<A HREF = "thermo_style.html">thermo_style</A> command, all energy-related keywords
+are extensive, such as <I>pe</I> or <I>ebond</I> or <I>enthalpy</I>.  Other keywords
+such as <I>temp</I> or <I>press</I> are "intensive" meaning their value is
 independent (in a statistical sense) of the number of atoms in the
 system and thus are never normalized.  For thermodynamic output values
-extracted from fixes and computes in a <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command, the doc page for the individual
-<a class="reference internal" href="fix.html"><em>fix</em></a> or <a class="reference internal" href="compute.html"><em>compute</em></a> lists whether the value is
-&#8220;extensive&#8221; or &#8220;intensive&#8221; and thus whether it is normalized.
+extracted from fixes and computes in a <A HREF = "thermo_style.html">thermo_style
+custom</A> command, the doc page for the individual
+<A HREF = "fix.html">fix</A> or <A HREF = "compute.html">compute</A> lists whether the value is
+"extensive" or "intensive" and thus whether it is normalized.
 Thermodynamic output values calculated by a variable formula are
-assumed to be &#8220;intensive&#8221; and thus are never normalized.  You can
+assumed to be "intensive" and thus are never normalized.  You can
 always include a divide by the number of atoms in the variable formula
-if this is not the case.</p>
-<p>The <em>flush</em> keyword invokes a flush operation after thermodynamic info
+if this is not the case.
+</P>
+<P>The <I>flush</I> keyword invokes a flush operation after thermodynamic info
 is written to the log file.  This insures the output in that file is
 current (no buffering by the OS), even if LAMMPS halts before the
-simulation completes.</p>
-<p>The <em>line</em> keyword determines whether thermodynamics will be printed
+simulation completes.
+</P>
+<P>The <I>line</I> keyword determines whether thermodynamics will be printed
 as a series of numeric values on one line or in a multi-line format
 with 3 quantities with text strings per line and a dashed-line header
 containing the timestep and CPU time.  This modify option overrides
-the <em>one</em> and <em>multi</em> thermo_style settings.</p>
-<p>The <em>format</em> keyword sets the numeric format of individual printed
-quantities.  The <em>int</em> and <em>float</em> keywords set the format for all
+the <I>one</I> and <I>multi</I> thermo_style settings.
+</P>
+<P>The <I>format</I> keyword sets the numeric format of individual printed
+quantities.  The <I>int</I> and <I>float</I> keywords set the format for all
 integer or floating-point quantities printed.  The setting with a
 numeric value M (e.g. format 5 %10.4g) sets the format of the Mth
 value printed in each output line, e.g. the 5th column of output in
 this case.  If the format for a specific column has been set, it will
-take precedent over the <em>int</em> or <em>float</em> setting.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The thermo output values <em>step</em> and <em>atoms</em> are stored
+take precedent over the <I>int</I> or <I>float</I> setting.
+</P>
+<P>IMPORTANT NOTE: The thermo output values <I>step</I> and <I>atoms</I> are stored
 internally as 8-byte signed integers, rather than the usual 4-byte
-signed integers.  When specifying the &#8220;format int&#8221; keyword you can use
-a &#8220;%d&#8221;-style format identifier in the format string and LAMMPS will
-convert this to the corresponding &#8220;%lu&#8221; form when it is applied to
-those keywords.  However, when specifying the &#8220;format M string&#8221;
-keyword for <em>step</em> and <em>natoms</em>, you should specify a string
-appropriate for an 8-byte signed integer, e.g. one with &#8220;%ld&#8221;.</p>
-</div>
-<p>The <em>temp</em> keyword is used to determine how thermodynamic temperature
+signed integers.  When specifying the "format int" keyword you can use
+a "%d"-style format identifier in the format string and LAMMPS will
+convert this to the corresponding "%lu" form when it is applied to
+those keywords.  However, when specifying the "format M string"
+keyword for <I>step</I> and <I>natoms</I>, you should specify a string
+appropriate for an 8-byte signed integer, e.g. one with "%ld".
+</P>
+<P>The <I>temp</I> keyword is used to determine how thermodynamic temperature
 is calculated, which is used by all thermo quantities that require a
-temperature (&#8220;temp&#8221;, &#8220;press&#8221;, &#8220;ke&#8221;, &#8220;etotal&#8221;, &#8220;enthalpy&#8221;, &#8220;pxx&#8221;, etc).
+temperature ("temp", "press", "ke", "etotal", "enthalpy", "pxx", etc).
 The specified compute ID must have been previously defined by the user
-via the <a class="reference internal" href="compute.html"><em>compute</em></a> command and it must be a style of
+via the <A HREF = "compute.html">compute</A> command and it must be a style of
 compute that calculates a temperature.  As described in the
-<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command, thermo output uses a default
-compute for temperature with ID = <em>thermo_temp</em>.  This option allows
-the user to override the default.</p>
-<p>The <em>press</em> keyword is used to determine how thermodynamic pressure is
+<A HREF = "thermo_style.html">thermo_style</A> command, thermo output uses a default
+compute for temperature with ID = <I>thermo_temp</I>.  This option allows
+the user to override the default.
+</P>
+<P>The <I>press</I> keyword is used to determine how thermodynamic pressure is
 calculated, which is used by all thermo quantities that require a
-pressure (&#8220;press&#8221;, &#8220;enthalpy&#8221;, &#8220;pxx&#8221;, etc).  The specified compute ID
+pressure ("press", "enthalpy", "pxx", etc).  The specified compute ID
 must have been previously defined by the user via the
-<a class="reference internal" href="compute.html"><em>compute</em></a> command and it must be a style of compute that
+<A HREF = "compute.html">compute</A> command and it must be a style of compute that
 calculates a pressure.  As described in the
-<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command, thermo output uses a default
-compute for pressure with ID = <em>thermo_press</em>.  This option allows the
-user to override the default.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">If both the <em>temp</em> and <em>press</em> keywords are used in a
+<A HREF = "thermo_style.html">thermo_style</A> command, thermo output uses a default
+compute for pressure with ID = <I>thermo_press</I>.  This option allows the
+user to override the default.
+</P>
+<P>IMPORTANT NOTE: If both the <I>temp</I> and <I>press</I> keywords are used in a
 single thermo_modify command (or in two separate commands), then the
 order in which the keywords are specified is important.  Note that a
-<a class="reference internal" href="compute_pressure.html"><em>pressure compute</em></a> defines its own temperature
-compute as an argument when it is specified.  The <em>temp</em> keyword will
+<A HREF = "compute_pressure.html">pressure compute</A> defines its own temperature
+compute as an argument when it is specified.  The <I>temp</I> keyword will
 override this (for the pressure compute being used by thermodynamics),
-but only if the <em>temp</em> keyword comes after the <em>press</em> keyword.  If
-the <em>temp</em> keyword comes before the <em>press</em> keyword, then the new
-pressure compute specified by the <em>press</em> keyword will be unaffected
-by the <em>temp</em> setting.</p>
-</div>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="thermo.html"><em>thermo</em></a>, <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are lost = error, norm = yes for unit style of
-<em>lj</em>, norm = no for unit style of <em>real</em> and <em>metal</em>, flush = no,
-and temp/press = compute IDs defined by thermo_style.</p>
-<p>The defaults for the line and format options depend on the thermo
-style.  For styles &#8220;one&#8221; and &#8220;custom&#8221;, the line and format defaults
-are &#8220;one&#8221;, &#8220;%8d&#8221;, and &#8220;%12.8g&#8221;.  For style &#8220;multi&#8221;, the line and
-format defaults are &#8220;multi&#8221;, &#8220;%8d&#8221;, and &#8220;%14.4f&#8221;.</p>
-</div>
-</div>
-
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+but only if the <I>temp</I> keyword comes after the <I>press</I> keyword.  If
+the <I>temp</I> keyword comes before the <I>press</I> keyword, then the new
+pressure compute specified by the <I>press</I> keyword will be unaffected
+by the <I>temp</I> setting.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "thermo.html">thermo</A>, <A HREF = "thermo_style.html">thermo_style</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are lost = error, norm = yes for unit style of
+<I>lj</I>, norm = no for unit style of <I>real</I> and <I>metal</I>, flush = no,
+and temp/press = compute IDs defined by thermo_style.
+</P>
+<P>The defaults for the line and format options depend on the thermo
+style.  For styles "one" and "custom", the line and format defaults
+are "one", "%8d", and "%12.8g".  For style "multi", the line and
+format defaults are "multi", "%8d", and "%14.4f".
+</P>
+</HTML>
diff --git a/doc/thermo_style.html b/doc/thermo_style.html
index 5195ac1a5c..593ba371f8 100644
--- a/doc/thermo_style.html
+++ b/doc/thermo_style.html
@@ -1,156 +1,39 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-            
-  <div class="section" id="thermo-style-command">
-<span id="index-0"></span><h1>thermo_style command<a class="headerlink" href="#thermo-style-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>thermo_style style args
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>one</em> or <em>multi</em> or <em>custom</em></li>
-<li>args = list of arguments for a particular style</li>
-</ul>
-<pre class="literal-block">
-<em>one</em> args = none
-  <em>multi</em> args = none
-  <em>custom</em> args = list of keywords
+
+
+<HR>
+
+<H3>thermo_style command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>thermo_style style args 
+</PRE>
+<UL><LI>style = <I>one</I> or <I>multi</I> or <I>custom</I> 
+
+<LI>args = list of arguments for a particular style 
+
+<PRE>  <I>one</I> args = none
+  <I>multi</I> args = none
+  <I>custom</I> args = list of keywords
     possible keywords = step, elapsed, elaplong, dt, time,
                         cpu, tpcpu, spcpu, cpuremain, part,
                         atoms, temp, press, pe, ke, etotal, enthalpy,
                         evdwl, ecoul, epair, ebond, eangle, edihed, eimp,
                         emol, elong, etail,
                         vol, density, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi,
-                     xy, xz, yz, xlat, ylat, zlat,
+		        xy, xz, yz, xlat, ylat, zlat,
                         bonds, angles, dihedrals, impropers,
-                     pxx, pyy, pzz, pxy, pxz, pyz,
-                     fmax, fnorm, nbuild, ndanger,
-                     cella, cellb, cellc, cellalpha, cellbeta, cellgamma,
-                     c_ID, c_ID[I], c_ID[I][J],
+		        pxx, pyy, pzz, pxy, pxz, pyz,
+			fmax, fnorm, nbuild, ndanger,
+			cella, cellb, cellc, cellalpha, cellbeta, cellgamma,
+			c_ID, c_ID[I], c_ID[I][J],
                         f_ID, f_ID[I], f_ID[I][J],
                         v_name
       step = timestep
@@ -185,14 +68,14 @@
       lx,ly,lz = box lengths in x,y,z
       xlo,xhi,ylo,yhi,zlo,zhi = box boundaries
       xy,xz,yz = box tilt for triclinic (non-orthogonal) simulation boxes
-      xlat,ylat,zlat = lattice spacings as calculated by <a class="reference internal" href="lattice.html"><em>lattice</em></a> command
+      xlat,ylat,zlat = lattice spacings as calculated by <A HREF = "lattice.html">lattice</A> command
       bonds,angles,dihedrals,impropers = # of these interactions defined
       pxx,pyy,pzz,pxy,pxz,pyz = 6 components of pressure tensor
       fmax = max component of force on any atom in any dimension
       fnorm = length of force vector for all atoms
       nbuild = # of neighbor list builds
       ndanger = # of dangerous neighbor list builds
-      cella,cellb,cellc = periodic cell lattice constants a,b,c
+      cella,cellb,cellc = periodic cell lattice constants a,b,c 
       cellalpha, cellbeta, cellgamma = periodic cell angles alpha,beta,gamma
       c_ID = global scalar value calculated by a compute with ID
       c_ID[I] = Ith component of global vector calculated by a compute with ID
@@ -200,319 +83,289 @@
       f_ID = global scalar value calculated by a fix with ID
       f_ID[I] = Ith component of global vector calculated by a fix with ID
       f_ID[I][J] = I,J component of global array calculated by a fix with ID
-      v_name = scalar value calculated by an equal-style variable with name
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>thermo_style multi
+      v_name = scalar value calculated by an equal-style variable with name 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>thermo_style multi
 thermo_style custom step temp pe etotal press vol
-thermo_style custom step temp etotal c_myTemp v_abc
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Set the style and content for printing thermodynamic data to the
-screen and log file.</p>
-<p>Style <em>one</em> prints a one-line summary of thermodynamic info that is
-the equivalent of &#8220;thermo_style custom step temp epair emol etotal
-press&#8221;.  The line contains only numeric values.</p>
-<p>Style <em>multi</em> prints a multiple-line listing of thermodynamic info
-that is the equivalent of &#8220;thermo_style custom etotal ke temp pe ebond
-eangle edihed eimp evdwl ecoul elong press&#8221;.  The listing contains
-numeric values and a string ID for each quantity.</p>
-<p>Style <em>custom</em> is the most general setting and allows you to specify
+thermo_style custom step temp etotal c_myTemp v_abc 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Set the style and content for printing thermodynamic data to the
+screen and log file.
+</P>
+<P>Style <I>one</I> prints a one-line summary of thermodynamic info that is
+the equivalent of "thermo_style custom step temp epair emol etotal
+press".  The line contains only numeric values.
+</P>
+<P>Style <I>multi</I> prints a multiple-line listing of thermodynamic info
+that is the equivalent of "thermo_style custom etotal ke temp pe ebond
+eangle edihed eimp evdwl ecoul elong press".  The listing contains
+numeric values and a string ID for each quantity.
+</P>
+<P>Style <I>custom</I> is the most general setting and allows you to specify
 which of the keywords listed above you want printed on each
 thermodynamic timestep.  Note that the keywords c_ID, f_ID, v_name are
-references to <a class="reference internal" href="compute.html"><em>computes</em></a>, <a class="reference internal" href="fix.html"><em>fixes</em></a>, and
-equal-style <a class="reference external" href="variable.html&quot;">variables</a> that have been defined
+references to <A HREF = "compute.html">computes</A>, <A HREF = "fix.html">fixes</A>, and
+equal-style <A HREF = "variable.html"">variables</A> that have been defined
 elsewhere in the input script or can even be new styles which users
-have added to LAMMPS (see the <a class="reference internal" href="Section_modify.html"><em>Section_modify</em></a>
-section of the documentation).  Thus the <em>custom</em> style provides a
+have added to LAMMPS (see the <A HREF = "Section_modify.html">Section_modify</A>
+section of the documentation).  Thus the <I>custom</I> style provides a
 flexible means of outputting essentially any desired quantity as a
-simulation proceeds.</p>
-<p>All styles except <em>custom</em> have <em>vol</em> appended to their list of
-outputs if the simulation box volume changes during the simulation.</p>
-<p>The values printed by the various keywords are instantaneous values,
+simulation proceeds.
+</P>
+<P>All styles except <I>custom</I> have <I>vol</I> appended to their list of
+outputs if the simulation box volume changes during the simulation.
+</P>
+<P>The values printed by the various keywords are instantaneous values,
 calculated on the current timestep.  Time-averaged quantities, which
 include values from previous timesteps, can be output by using the
 f_ID keyword and accessing a fix that does time-averaging such as the
-<a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command.</p>
-<p>Options invoked by the <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a> command can
+<A HREF = "fix_ave_time.html">fix ave/time</A> command.
+</P>
+<P>Options invoked by the <A HREF = "thermo_modify.html">thermo_modify</A> command can
 be used to set the one- or multi-line format of the print-out, the
 normalization of thermodynamic output (total values versus per-atom
 values for extensive quantities (ones which scale with the number of
-atoms in the system), and the numeric precision of each printed value.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">When you use a &#8220;thermo_style&#8221; command, all
+atoms in the system), and the numeric precision of each printed value.
+</P>
+<P>IMPORTANT NOTE: When you use a "thermo_style" command, all
 thermodynamic settings are restored to their default values, including
-those previously set by a <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a> command.
+those previously set by a <A HREF = "thermo_modify.html">thermo_modify</A> command.
 Thus if your input script specifies a thermo_style command, you should
-use the thermo_modify command after it.</p>
-</div>
-<hr class="docutils" />
-<p>Several of the thermodynamic quantities require a temperature to be
-computed: &#8220;temp&#8221;, &#8220;press&#8221;, &#8220;ke&#8221;, &#8220;etotal&#8221;, &#8220;enthalpy&#8221;, &#8220;pxx&#8221;, etc.  By
-default this is done by using a <em>temperature</em> compute which is created
-when LAMMPS starts up, as if this command had been issued:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute thermo_temp all temp
-</pre></div>
-</div>
-<p>See the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> command for details.  Note
-that the ID of this compute is <em>thermo_temp</em> and the group is <em>all</em>.
+use the thermo_modify command after it.
+</P>
+<HR>
+
+<P>Several of the thermodynamic quantities require a temperature to be
+computed: "temp", "press", "ke", "etotal", "enthalpy", "pxx", etc.  By
+default this is done by using a <I>temperature</I> compute which is created
+when LAMMPS starts up, as if this command had been issued:
+</P>
+<PRE>compute thermo_temp all temp 
+</PRE>
+<P>See the <A HREF = "compute_temp.html">compute temp</A> command for details.  Note
+that the ID of this compute is <I>thermo_temp</I> and the group is <I>all</I>.
 You can change the attributes of this temperature (e.g. its
-degrees-of-freedom) via the <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a>
+degrees-of-freedom) via the <A HREF = "compute_modify.html">compute_modify</A>
 command.  Alternatively, you can directly assign a new compute (that
 calculates temperature) which you have defined, to be used for
 calculating any thermodynamic quantity that requires a temperature.
-This is done via the <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a> command.</p>
-<p>Several of the thermodynamic quantities require a pressure to be
-computed: &#8220;press&#8221;, &#8220;enthalpy&#8221;, &#8220;pxx&#8221;, etc.  By default this is done by
-using a <em>pressure</em> compute which is created when LAMMPS starts up, as
-if this command had been issued:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute thermo_press all pressure thermo_temp
-</pre></div>
-</div>
-<p>See the <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> command for details.
-Note that the ID of this compute is <em>thermo_press</em> and the group is
-<em>all</em>.  You can change the attributes of this pressure via the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.  Alternatively, you can
+This is done via the <A HREF = "thermo_modify.html">thermo_modify</A> command.
+</P>
+<P>Several of the thermodynamic quantities require a pressure to be
+computed: "press", "enthalpy", "pxx", etc.  By default this is done by
+using a <I>pressure</I> compute which is created when LAMMPS starts up, as
+if this command had been issued:
+</P>
+<PRE>compute thermo_press all pressure thermo_temp 
+</PRE>
+<P>See the <A HREF = "compute_pressure.html">compute pressure</A> command for details.
+Note that the ID of this compute is <I>thermo_press</I> and the group is
+<I>all</I>.  You can change the attributes of this pressure via the
+<A HREF = "compute_modify.html">compute_modify</A> command.  Alternatively, you can
 directly assign a new compute (that calculates pressure) which you
 have defined, to be used for calculating any thermodynamic quantity
 that requires a pressure.  This is done via the
-<a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a> command.</p>
-<p>Several of the thermodynamic quantities require a potential energy to
-be computed: &#8220;pe&#8221;, &#8220;etotal&#8221;, &#8220;ebond&#8221;, etc.  This is done by using a
-<em>pe</em> compute which is created when LAMMPS starts up, as if this
-command had been issued:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute thermo_pe all pe
-</pre></div>
-</div>
-<p>See the <a class="reference internal" href="compute_pe.html"><em>compute pe</em></a> command for details.  Note that
-the ID of this compute is <em>thermo_pe</em> and the group is <em>all</em>.  You can
+<A HREF = "thermo_modify.html">thermo_modify</A> command.
+</P>
+<P>Several of the thermodynamic quantities require a potential energy to
+be computed: "pe", "etotal", "ebond", etc.  This is done by using a
+<I>pe</I> compute which is created when LAMMPS starts up, as if this
+command had been issued:
+</P>
+<PRE>compute thermo_pe all pe 
+</PRE>
+<P>See the <A HREF = "compute_pe.html">compute pe</A> command for details.  Note that
+the ID of this compute is <I>thermo_pe</I> and the group is <I>all</I>.  You can
 change the attributes of this potential energy via the
-<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
-<hr class="docutils" />
-<p>The kinetic energy of the system <em>ke</em> is inferred from the temperature
+<A HREF = "compute_modify.html">compute_modify</A> command.
+</P>
+<HR>
+
+<P>The kinetic energy of the system <I>ke</I> is inferred from the temperature
 of the system with 1/2 Kb T of energy for each degree of freedom.
-Thus, using different <a class="reference internal" href="compute.html"><em>compute commands</em></a> for calculating
-temperature, via the <a class="reference internal" href="thermo_modify.html"><em>thermo_modify temp</em></a> command,
+Thus, using different <A HREF = "compute.html">compute commands</A> for calculating
+temperature, via the <A HREF = "thermo_modify.html">thermo_modify temp</A> command,
 may yield different kinetic energies, since different computes that
 calculate temperature can subtract out different non-thermal
 components of velocity and/or include different degrees of freedom
-(translational, rotational, etc).</p>
-<p>The potential energy of the system <em>pe</em> will include contributions
-from fixes if the <a class="reference internal" href="fix_modify.html"><em>fix_modify thermo</em></a> option is set
-for a fix that calculates such a contribution.  For example, the <a class="reference internal" href="fix_wall.html"><em>fix wall/lj93</em></a> fix calculates the energy of atoms
-interacting with the wall.  See the doc pages for &#8220;individual fixes&#8221;
-to see which ones contribute.</p>
-<p>A long-range tail correction <em>etail</em> for the VanderWaal pairwise
-energy will be non-zero only if the <a class="reference internal" href="pair_modify.html"><em>pair_modify tail</em></a> option is turned on.  The <em>etail</em> contribution
-is included in <em>evdwl</em>, <em>pe</em>, and <em>etotal</em>, and the corresponding tail
-correction to the pressure is included in <em>press</em> and <em>pxx</em>, <em>pyy</em>,
-etc.</p>
-<hr class="docutils" />
-<p>The <em>step</em>, <em>elapsed</em>, and <em>elaplong</em> keywords refer to timestep
-count.  <em>Step</em> is the current timestep, or iteration count when a
-<a class="reference internal" href="minimize.html"><em>minimization</em></a> is being performed.  <em>Elapsed</em> is the
+(translational, rotational, etc).
+</P>
+<P>The potential energy of the system <I>pe</I> will include contributions
+from fixes if the <A HREF = "fix_modify.html">fix_modify thermo</A> option is set
+for a fix that calculates such a contribution.  For example, the <A HREF = "fix_wall.html">fix
+wall/lj93</A> fix calculates the energy of atoms
+interacting with the wall.  See the doc pages for "individual fixes"
+to see which ones contribute.
+</P>
+<P>A long-range tail correction <I>etail</I> for the VanderWaal pairwise
+energy will be non-zero only if the <A HREF = "pair_modify.html">pair_modify
+tail</A> option is turned on.  The <I>etail</I> contribution
+is included in <I>evdwl</I>, <I>pe</I>, and <I>etotal</I>, and the corresponding tail
+correction to the pressure is included in <I>press</I> and <I>pxx</I>, <I>pyy</I>,
+etc.
+</P>
+<HR>
+
+<P>The <I>step</I>, <I>elapsed</I>, and <I>elaplong</I> keywords refer to timestep
+count.  <I>Step</I> is the current timestep, or iteration count when a
+<A HREF = "minimize.html">minimization</A> is being performed.  <I>Elapsed</I> is the
 number of timesteps elapsed since the beginning of this run.
-<em>Elaplong</em> is the number of timesteps elapsed since the beginning of
-an initial run in a series of runs.  See the <em>start</em> and <em>stop</em>
-keywords for the <a class="reference internal" href="run.html"><em>run</em></a> for info on how to invoke a series of
+<I>Elaplong</I> is the number of timesteps elapsed since the beginning of
+an initial run in a series of runs.  See the <I>start</I> and <I>stop</I>
+keywords for the <A HREF = "run.html">run</A> for info on how to invoke a series of
 runs that keep track of an initial starting time.  If these keywords
-are not used, then <em>elapsed</em> and <em>elaplong</em> are the same value.</p>
-<p>The <em>dt</em> keyword is the current timestep size in time
-<a class="reference internal" href="units.html"><em>units</em></a>.  The <em>time</em> keyword is the current elapsed
-simulation time, also in time <a class="reference internal" href="units.html"><em>units</em></a>, which is simply
+are not used, then <I>elapsed</I> and <I>elaplong</I> are the same value.
+</P>
+<P>The <I>dt</I> keyword is the current timestep size in time
+<A HREF = "units.html">units</A>.  The <I>time</I> keyword is the current elapsed
+simulation time, also in time <A HREF = "units.html">units</A>, which is simply
 (step*dt) if the timestep size has not changed and the timestep has
-not been reset.  If the timestep has changed (e.g. via <a class="reference internal" href="fix_dt_reset.html"><em>fix dt/reset</em></a>) or the timestep has been reset (e.g. via
-the &#8220;reset_timestep&#8221; command), then the simulation time is effectively
-a cummulative value up to the current point.</p>
-<p>The <em>cpu</em> keyword is elapsed CPU seconds since the beginning of this
-run.  The <em>tpcpu</em> and <em>spcpu</em> keywords are measures of how fast your
-simulation is currently running.  The <em>tpcpu</em> keyword is simulation
+not been reset.  If the timestep has changed (e.g. via <A HREF = "fix_dt_reset.html">fix
+dt/reset</A>) or the timestep has been reset (e.g. via
+the "reset_timestep" command), then the simulation time is effectively
+a cummulative value up to the current point.
+</P>
+<P>The <I>cpu</I> keyword is elapsed CPU seconds since the beginning of this
+run.  The <I>tpcpu</I> and <I>spcpu</I> keywords are measures of how fast your
+simulation is currently running.  The <I>tpcpu</I> keyword is simulation
 time per CPU second, where simulation time is in time
-<a class="reference internal" href="units.html"><em>units</em></a>.  E.g. for metal units, the <em>tpcpu</em> value would be
-picoseconds per CPU second.  The <em>spcpu</em> keyword is the number of
+<A HREF = "units.html">units</A>.  E.g. for metal units, the <I>tpcpu</I> value would be
+picoseconds per CPU second.  The <I>spcpu</I> keyword is the number of
 timesteps per CPU second.  Both quantities are on-the-fly metrics,
 measured relative to the last time they were invoked.  Thus if you are
 printing out thermodyamic output every 100 timesteps, the two keywords
 will continually output the time and timestep rate for the last 100
-steps.  The <em>tpcpu</em> keyword does not attempt to track any changes in
-timestep size, e.g. due to using the <a class="reference internal" href="fix_dt_reset.html"><em>fix dt/reset</em></a>
-command.</p>
-<p>The <em>cpuremain</em> keyword estimates the CPU time remaining in the
+steps.  The <I>tpcpu</I> keyword does not attempt to track any changes in
+timestep size, e.g. due to using the <A HREF = "fix_dt_reset.html">fix dt/reset</A>
+command.
+</P>
+<P>The <I>cpuremain</I> keyword estimates the CPU time remaining in the
 current run, based on the time elapsed thus far.  It will only be a
 good estimate if the CPU time/timestep for the rest of the run is
 similar to the preceding timesteps.  On the initial timestep the value
 will be 0.0 since there is no history to estimate from.  For a
-minimization run performed by the &#8220;minimize&#8221; command, the estimate is
-based on the <em>maxiter</em> parameter, assuming the minimization will
-proceed for the maximum number of allowed iterations.</p>
-<p>The <em>part</em> keyword is useful for multi-replica or multi-partition
+minimization run performed by the "minimize" command, the estimate is
+based on the <I>maxiter</I> parameter, assuming the minimization will
+proceed for the maximum number of allowed iterations.
+</P>
+<P>The <I>part</I> keyword is useful for multi-replica or multi-partition
 simulations to indicate which partition this output and this file
-corresponds to, or for use in a <a class="reference internal" href="variable.html"><em>variable</em></a> to append to
-a filename for output specific to this partition.  See <a class="reference internal" href="Section_start.html#start-7"><span>Section_start 7</span></a> of the manual for details on running in
-multi-partition mode.</p>
-<p>The <em>fmax</em> and <em>fnorm</em> keywords are useful for monitoring the progress
-of an <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.  The <em>fmax</em> keyword
+corresponds to, or for use in a <A HREF = "variable.html">variable</A> to append to
+a filename for output specific to this partition.  See <A HREF = "Section_start.html#start_7">Section_start
+7</A> of the manual for details on running in
+multi-partition mode.
+</P>
+<P>The <I>fmax</I> and <I>fnorm</I> keywords are useful for monitoring the progress
+of an <A HREF = "minimize.html">energy minimization</A>.  The <I>fmax</I> keyword
 calculates the maximum force in any dimension on any atom in the
 system, or the infinity-norm of the force vector for the system.  The
-<em>fnorm</em> keyword calculates the 2-norm or length of the force vector.</p>
-<p>The <em>nbuild</em> and <em>ndanger</em> keywords are useful for monitoring neighbor
+<I>fnorm</I> keyword calculates the 2-norm or length of the force vector.
+</P>
+<P>The <I>nbuild</I> and <I>ndanger</I> keywords are useful for monitoring neighbor
 list builds during a run.  Note that both these values are also
-printed with the end-of-run statistics.  The <em>nbuild</em> keyword is the
-number of re-builds during the current run.  The <em>ndanger</em> keyword is
+printed with the end-of-run statistics.  The <I>nbuild</I> keyword is the
+number of re-builds during the current run.  The <I>ndanger</I> keyword is
 the number of re-builds that LAMMPS considered potentially
-&#8220;dangerous&#8221;.  If atom movement triggered neighbor list rebuilding (see
-the <a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a> command), then dangerous
+"dangerous".  If atom movement triggered neighbor list rebuilding (see
+the <A HREF = "neigh_modify.html">neigh_modify</A> command), then dangerous
 reneighborings are those that were triggered on the first timestep
 atom movement was checked for.  If this count is non-zero you may wish
 to reduce the delay factor to insure no force interactions are missed
 by atoms moving beyond the neighbor skin distance before a rebuild
-takes place.</p>
-<p>The keywords <em>cella</em>, <em>cellb</em>, <em>cellc</em>, <em>cellalpha</em>, <em>cellbeta</em>,
-<em>cellgamma</em>, correspond to the usual crystallographic quantities that
-define the periodic unit cell of a crystal.  See <a class="reference internal" href="Section_howto.html#howto-12"><span>this section</span></a> of the doc pages for a geometric
+takes place.
+</P>
+<P>The keywords <I>cella</I>, <I>cellb</I>, <I>cellc</I>, <I>cellalpha</I>, <I>cellbeta</I>,
+<I>cellgamma</I>, correspond to the usual crystallographic quantities that
+define the periodic unit cell of a crystal.  See <A HREF = "Section_howto.html#howto_12">this
+section</A> of the doc pages for a geometric
 description of triclinic periodic cells, including a precise defintion
 of these quantities in terms of the internal LAMMPS cell dimensions
-<em>lx</em>, <em>ly</em>, <em>lz</em>, <em>yz</em>, <em>xz</em>, <em>xy</em>.</p>
-<hr class="docutils" />
-<p>The <em>c_ID</em> and <em>c_ID[I]</em> and <em>c_ID[I][J]</em> keywords allow global
+<I>lx</I>, <I>ly</I>, <I>lz</I>, <I>yz</I>, <I>xz</I>, <I>xy</I>.
+</P>
+<HR>
+
+<P>The <I>c_ID</I> and <I>c_ID[I]</I> and <I>c_ID[I][J]</I> keywords allow global
 values calculated by a compute to be output.  As discussed on the
-<a class="reference internal" href="compute.html"><em>compute</em></a> doc page, computes can calculate global,
+<A HREF = "compute.html">compute</A> doc page, computes can calculate global,
 per-atom, or local values.  Only global values can be referenced by
 this command.  However, per-atom compute values can be referenced in a
-<a class="reference internal" href="variable.html"><em>variable</em></a> and the variable referenced by thermo_style
-custom, as discussed below.</p>
-<p>The ID in the keyword should be replaced by the actual ID of a compute
+<A HREF = "variable.html">variable</A> and the variable referenced by thermo_style
+custom, as discussed below.
+</P>
+<P>The ID in the keyword should be replaced by the actual ID of a compute
 that has been defined elsewhere in the input script.  See the
-<a class="reference internal" href="compute.html"><em>compute</em></a> command for details.  If the compute calculates
+<A HREF = "compute.html">compute</A> command for details.  If the compute calculates
 a global scalar, vector, or array, then the keyword formats with 0, 1,
-or 2 brackets will reference a scalar value from the compute.</p>
-<p>Note that some computes calculate &#8220;intensive&#8221; global quantities like
-temperature; others calculate &#8220;extensive&#8221; global quantities like
+or 2 brackets will reference a scalar value from the compute.
+</P>
+<P>Note that some computes calculate "intensive" global quantities like
+temperature; others calculate "extensive" global quantities like
 kinetic energy that are summed over all atoms in the compute group.
 Intensive quantities are printed directly without normalization by
 thermo_style custom.  Extensive quantities may be normalized by the
 total number of atoms in the simulation (NOT the number of atoms in
-the compute group) when output, depending on the <a class="reference internal" href="thermo_modify.html"><em>thermo_modify norm</em></a> option being used.</p>
-<p>The <em>f_ID</em> and <em>f_ID[I]</em> and <em>f_ID[I][J]</em> keywords allow global
+the compute group) when output, depending on the <A HREF = "thermo_modify.html">thermo_modify
+norm</A> option being used.
+</P>
+<P>The <I>f_ID</I> and <I>f_ID[I]</I> and <I>f_ID[I][J]</I> keywords allow global
 values calculated by a fix to be output.  As discussed on the
-<a class="reference internal" href="fix.html"><em>fix</em></a> doc page, fixes can calculate global, per-atom, or
+<A HREF = "fix.html">fix</A> doc page, fixes can calculate global, per-atom, or
 local values.  Only global values can be referenced by this command.
 However, per-atom fix values can be referenced in a
-<a class="reference internal" href="variable.html"><em>variable</em></a> and the variable referenced by thermo_style
-custom, as discussed below.</p>
-<p>The ID in the keyword should be replaced by the actual ID of a fix
+<A HREF = "variable.html">variable</A> and the variable referenced by thermo_style
+custom, as discussed below.
+</P>
+<P>The ID in the keyword should be replaced by the actual ID of a fix
 that has been defined elsewhere in the input script.  See the
-<a class="reference internal" href="fix.html"><em>fix</em></a> command for details.  If the fix calculates a global
+<A HREF = "fix.html">fix</A> command for details.  If the fix calculates a global
 scalar, vector, or array, then the keyword formats with 0, 1, or 2
-brackets will reference a scalar value from the fix.</p>
-<p>Note that some fixes calculate &#8220;intensive&#8221; global quantities like
-timestep size; others calculate &#8220;extensive&#8221; global quantities like
+brackets will reference a scalar value from the fix.
+</P>
+<P>Note that some fixes calculate "intensive" global quantities like
+timestep size; others calculate "extensive" global quantities like
 energy that are summed over all atoms in the fix group.  Intensive
 quantities are printed directly without normalization by thermo_style
 custom.  Extensive quantities may be normalized by the total number of
 atoms in the simulation (NOT the number of atoms in the fix group)
-when output, depending on the <a class="reference internal" href="thermo_modify.html"><em>thermo_modify norm</em></a>
-option being used.</p>
-<p>The <em>v_name</em> keyword allow the current value of a variable to be
+when output, depending on the <A HREF = "thermo_modify.html">thermo_modify norm</A>
+option being used.
+</P>
+<P>The <I>v_name</I> keyword allow the current value of a variable to be
 output.  The name in the keyword should be replaced by the variable
 name that has been defined elsewhere in the input script.  Only
 equal-style variables can be referenced.  See the
-<a class="reference internal" href="variable.html"><em>variable</em></a> command for details.  Variables of style
-<em>equal</em> can reference per-atom properties or thermodynamic keywords,
+<A HREF = "variable.html">variable</A> command for details.  Variables of style
+<I>equal</I> can reference per-atom properties or thermodynamic keywords,
 or they can invoke other computes, fixes, or variables when evaluated,
-so this is a very general means of creating thermodynamic output.</p>
-<p>Note that equal-style variables are assumed to be &#8220;intensive&#8221; global
+so this is a very general means of creating thermodynamic output.
+</P>
+<P>Note that equal-style variables are assumed to be "intensive" global
 quantities, which are thus printed as-is, without normalization by
-thermo_style custom.  You can include a division by &#8220;natoms&#8221; in the
-variable formula if this is not the case.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command must come after the simulation box is defined by a
-<a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>, or
-<a class="reference internal" href="create_box.html"><em>create_box</em></a> command.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="thermo.html"><em>thermo</em></a>, <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>,
-<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a>, <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>,
-<a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>thermo_style one
-</pre></div>
-</div>
-</div>
-</div>
+thermo_style custom.  You can include a division by "natoms" in the
+variable formula if this is not the case.
+</P>
+<HR>
 
-
-           </div>
-          </div>
-          <footer>
-  
-
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\ No newline at end of file
+<P><B>Restrictions:</B>
+</P>
+<P>This command must come after the simulation box is defined by a
+<A HREF = "read_data.html">read_data</A>, <A HREF = "read_restart.html">read_restart</A>, or
+<A HREF = "create_box.html">create_box</A> command.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "thermo.html">thermo</A>, <A HREF = "thermo_modify.html">thermo_modify</A>,
+<A HREF = "fix_modify.html">fix_modify</A>, <A HREF = "compute_temp.html">compute temp</A>,
+<A HREF = "compute_pressure.html">compute pressure</A>
+</P>
+<P><B>Default:</B>
+</P>
+<PRE>thermo_style one 
+</PRE>
+</HTML>
diff --git a/doc/timestep.html b/doc/timestep.html
index 780c474d12..b12cc15c9c 100644
--- a/doc/timestep.html
+++ b/doc/timestep.html
@@ -1,238 +1,49 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-  <div class="section" id="timestep-command">
-<span id="index-0"></span><h1>timestep command<a class="headerlink" href="#timestep-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>timestep dt
-</pre></div>
-</div>
-<ul class="simple">
-<li>dt = timestep size (time units)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>timestep 2.0
-timestep 0.003
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Set the timestep size for subsequent molecular dynamics simulations.
-See the <a class="reference internal" href="units.html"><em>units</em></a> command for a discussion of time units.
+
+
+<HR>
+
+<H3>timestep command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>timestep dt 
+</PRE>
+<UL><LI>dt = timestep size (time units) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>timestep 2.0 
+timestep 0.003 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Set the timestep size for subsequent molecular dynamics simulations.
+See the <A HREF = "units.html">units</A> command for a discussion of time units.
 The default value for the timestep also depends on the choice of units
-for the simulation; see the default values below.</p>
-<p>When the <a class="reference internal" href="run_style.html"><em>run style</em></a> is <em>respa</em>, dt is the timestep for
-the outer loop (largest) timestep.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_dt_reset.html"><em>fix dt/reset</em></a>, <a class="reference internal" href="run.html"><em>run</em></a>,
-<a class="reference internal" href="run_style.html"><em>run_style</em></a> respa, <a class="reference internal" href="units.html"><em>units</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<div class="line-block">
-<div class="line">timestep = 0.005 tau for units = lj</div>
-<div class="line">timestep = 1.0 fmsec for units = real</div>
-<div class="line">timestep = 0.001 psec for units = metal</div>
-<div class="line">timestep = 1.0e-8 sec (10 nsec) for units = si or cgs</div>
-<div class="line"><br /></div>
-</div>
-</div>
-</div>
+for the simulation; see the default values below.
+</P>
+<P>When the <A HREF = "run_style.html">run style</A> is <I>respa</I>, dt is the timestep for
+the outer loop (largest) timestep.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_dt_reset.html">fix dt/reset</A>, <A HREF = "run.html">run</A>,
+<A HREF = "run_style.html">run_style</A> respa, <A HREF = "units.html">units</A>
+</P>
+<P><B>Default:</B>
+</P>
+timestep = 0.005 tau for units = lj<BR>
+timestep = 1.0 fmsec for units = real<BR>
+timestep = 0.001 psec for units = metal<BR>
+timestep = 1.0e-8 sec (10 nsec) for units = si or cgs <BR>
 
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diff --git a/doc/tutorial_drude.html b/doc/tutorial_drude.html
index be03211ff0..b900440292 100644
--- a/doc/tutorial_drude.html
+++ b/doc/tutorial_drude.html
@@ -1,171 +1,70 @@
+<HTML>
+<script type="text/javascript"
+  src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML">
+</script>
+<script type="text/x-mathjax-config">
+  MathJax.Hub.Config({ TeX: { equationNumbers: {autoNumber: "AMS"} } });
+</script>
 
+<H3>Tutorial for Thermalized Drude oscillators in LAMMPS 
+</H3>
+<P>This tutorial explains how to use Drude oscillators in LAMMPS to
+simulate polarizable systems using the USER-DRUDE package. As an
+illustration, the input files for a simulation of 250 phenol molecules
+are documented. First of all, LAMMPS has to be compiled with the
+USER-DRUDE package activated. Then, the data file and input scripts
+have to be modified to include the Drude dipoles and how to handle
+them.
+</P>
+<HR>
 
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-           <div itemprop="articleBody">
-            
-  <p><strong>Overview of Drude induced dipoles</strong></p>
-<p>Polarizable atoms acquire an induced electric dipole moment under the
+<P><B>Overview of Drude induced dipoles</B>
+</P>
+<P>Polarizable atoms acquire an induced electric dipole moment under the
 action of an external electric field, for example the electric field
 created by the surrounding particles.  Drude oscillators represent
 these dipoles by two fixed charges: the core (DC) and the Drude
 particle (DP) bound by a harmonic potential. The Drude particle can be
 thought of as the electron cloud whose center can be displaced from
-the position of the the corresponding nucleus.</p>
-<p>The sum of the masses of a core-Drude pair should be the mass of the
-initial (unsplit) atom, (m_C + m_D = m).  The sum of their charges
-should be the charge of the initial (unsplit) atom, (q_C + q_D = q).
+the position of the the corresponding nucleus.
+</P>
+<P>The sum of the masses of a core-Drude pair should be the mass of the
+initial (unsplit) atom, \(m_C + m_D = m\).  The sum of their charges
+should be the charge of the initial (unsplit) atom, \(q_C + q_D = q\).
 A harmonic potential between the core and Drude partners should be
-present, with force constant (k_D) and an equilibrium distance of
-zero. The (half-)stiffness of the <a class="reference internal" href="bond_harmonic.html"><em>harmonic bond</em></a>
-(K_D = k_D/2) and the Drude charge (q_D) are related to the atom
-polarizability (alpha) by</p>
-<p>begin{equation} K_D = frac 1 2, frac {q_D^2} alpha
-end{equation}</p>
-<p>Ideally, the mass of the Drude particle should be small, and the
+present, with force constant \(k_D\) and an equilibrium distance of
+zero. The (half-)stiffness of the <A HREF = "bond_harmonic.html">harmonic bond</A>
+\(K_D = k_D/2\) and the Drude charge \(q_D\) are related to the atom
+polarizability \(\alpha\) by
+</P>
+<P>\begin{equation} K_D = \frac 1 2\, \frac {q_D^2} \alpha
+\end{equation}
+</P>
+<P>Ideally, the mass of the Drude particle should be small, and the
 stiffness of the harmonic bond should be large, so that the Drude
 particle remains close ot the core. The values of Drude mass, Drude
 charge, and force constant can be chosen following different
 strategies, as in the following examples of polarizable force
-fields.</p>
-<ul class="simple">
-<li><a class="reference internal" href="#lamoureux"><span>Lamoureux and Roux</span></a> suggest adopting a global
-half-stiffness, (K_D) = 500 kcal/(mol &amp;Aring;&lt;sup&gt;2&lt;/sup&gt;) &amp;mdash;
-which corresponds to a force constant (k_D) = 4184 kJ/(mol
-&amp;Aring;&lt;sup&gt;2&lt;/sup&gt;) &amp;mdash; for all types of core-Drude bond, a
-global mass (m_D) = 0.4 g/mol (or u) for all types of Drude
+fields.
+</P>
+<UL><LI><A HREF = "#Lamoureux">Lamoureux and Roux</A> suggest adopting a global
+half-stiffness, \(K_D\) = 500 kcal/(mol &Aring;<sup>2</sup>) &mdash;
+which corresponds to a force constant \(k_D\) = 4184 kJ/(mol
+&Aring;<sup>2</sup>) &mdash; for all types of core-Drude bond, a
+global mass \(m_D\) = 0.4 g/mol (or u) for all types of Drude
 particle, and to calculate the Drude charges for individual atom types
 from the atom polarizabilities using equation (1). This choice is
-followed in the polarizable CHARMM force field.</li>
-<li><a class="reference internal" href="#schroeder"><span>Schroeder and Steinhauser</span></a> suggest adopting a global
-charge (q_D) = -1.0e and a global mass (m_D) = 0.1 g/mol (or u)
+followed in the polarizable CHARMM force field. 
+
+<LI><A HREF = "#Schroeder">Schroeder and Steinhauser</A> suggest adopting a global
+charge \(q_D\) = -1.0e and a global mass \(m_D\) = 0.1 g/mol (or u)
 for all Drude particles, and to calculate the force constant for each
 type of core-Drude bond from equation (1). The timesteps used by these
 authors are between 0.5 and 2 fs, with the degrees of freedom of the
 Drude oscillators kept cold at 1 K. In both these force fields
-hydrogen atoms are treated as non-polarizable.</li>
-</ul>
-<p>The motion of of the Drude particles can be calculated by minimizing
+hydrogen atoms are treated as non-polarizable. 
+</UL>
+<P>The motion of of the Drude particles can be calculated by minimizing
 the energy of the induced dipoles at each timestep, by an interative,
 self-consistent procedure. The Drude particles can be massless and
 therefore do not contribute to the kinetic energy. However, the
@@ -176,203 +75,215 @@ decouple the degrees of freedom associated with the Drude oscillators
 from those of the normal atoms. Thermalizing the Drude dipoles at
 temperatures comparable to the rest of the simulation leads to several
 problems (kinetic energy transfer, very short timestep, etc.), which
-can be remediated by the &#8220;cold Drude&#8221; technique (<a class="reference internal" href="#lamoureux"><span>Lamoureux and Roux</span></a>).</p>
-<p>Two closely related models are used to represent polarization through
-&#8220;charges on a spring&#8221;: the core-shell model and the Drude
+can be remediated by the "cold Drude" technique (<A HREF = "#Lamoureux">Lamoureux and
+Roux</A>).
+</P>
+<P>Two closely related models are used to represent polarization through
+"charges on a spring": the core-shell model and the Drude
 model. Although the basic idea is the same, the core-shell model is
 normally used for ionic/crystalline materials, whereas the Drude model
 is normally used for molecular systems and fluid states. In ionic
 crystals the symmetry around each ion and the distance between them
 are such that the core-shell model is sufficiently stable. But to be
 applicable to molecular/covalent systems the Drude model includes two
-important features:</p>
-<ol class="arabic simple">
-<li>The possibility to thermostat the additional degrees of freedom</li>
-</ol>
-<blockquote>
-<div>associated with the induced dipoles at very low temperature, in terms
+important features:
+</P>
+<OL><LI>The possibility to thermostat the additional degrees of freedom
+associated with the induced dipoles at very low temperature, in terms
 of the reduced coordinates of the Drude particles with respect to
 their cores. This makes the trajectory close to that of relaxed
-induced dipoles.</div></blockquote>
-<ol class="arabic simple">
-<li>The Drude dipoles on covalently bonded atoms interact too strongly
+induced dipoles. 
+
+<LI>The Drude dipoles on covalently bonded atoms interact too strongly
 due to the short distances, so an atom may capture the Drude particle
 (shell) of a neighbor, or the induced dipoles within the same molecule
 may align too much.  To avoid this, damping at short of the
 interactions between the point charges composing the induced dipole
-can be done by <a class="reference internal" href="#thole"><span>Thole</span></a> functions.</li>
-</ol>
-<hr class="docutils" />
-<p><strong>Preparation of the data file</strong></p>
-<p>The data file is similar to a standard LAMMPS data file for
-<em>atom_style full</em>.  The DPs and the <em>harmonic bonds</em> connecting them
-to their DC should appear in the data file as normal atoms and bonds.</p>
-<p>You can use the <em>polarizer</em> tool (Python script distributed with the
+can be done by <A HREF = "#Thole">Thole</A> functions. 
+</OL>
+<HR>
+
+<P><B>Preparation of the data file</B>
+</P>
+<P>The data file is similar to a standard LAMMPS data file for
+<I>atom_style full</I>.  The DPs and the <I>harmonic bonds</I> connecting them
+to their DC should appear in the data file as normal atoms and bonds.
+</P>
+<P>You can use the <I>polarizer</I> tool (Python script distributed with the
 USER-DRUDE package) to convert a non-polarizable data file (here
-<em>data.102494.lmp</em>) to a polarizable data file (<em>data-p.lmp</em>)</p>
-<div class="highlight-python"><div class="highlight"><pre>polarizer -q -f phenol.dff data.102494.lmp data-p.lmp
-</pre></div>
-</div>
-<p>This will automatically insert the new atoms and bonds.
+<I>data.102494.lmp</I>) to a polarizable data file (<I>data-p.lmp</I>)
+</P>
+<PRE>polarizer -q -f phenol.dff data.102494.lmp data-p.lmp 
+</PRE>
+<P>This will automatically insert the new atoms and bonds.
 The masses and charges of DCs and DPs are computed
-from <em>phenol.dff</em>, as well as the DC-DP bond constants.  The file
-<em>phenol.dff</em> contains the polarizabilities of the atom types
-and the mass of the Drude particles, for instance:</p>
-<div class="highlight-python"><div class="highlight"><pre># units: kJ/mol, A, deg
+from <I>phenol.dff</I>, as well as the DC-DP bond constants.  The file
+<I>phenol.dff</I> contains the polarizabilities of the atom types
+and the mass of the Drude particles, for instance:
+</P>
+<PRE># units: kJ/mol, A, deg
 # kforce is in the form k/2 r_D^2
 # type  m_D/u   q_D/e    k_D   alpha/A3  thole
 OH      0.4    -1.0    4184.0   0.63     0.67
 CA      0.4    -1.0    4184.0   1.36     2.51
-CAI     0.4    -1.0    4184.0   1.09     2.51
-</pre></div>
-</div>
-<p>The hydrogen atoms are absent from this file, so they will be treated
+CAI     0.4    -1.0    4184.0   1.09     2.51 
+</PRE>
+<P>The hydrogen atoms are absent from this file, so they will be treated
 as non-polarizable atoms.  In the non-polarizable data file
-<em>data.102494.lmp</em>, atom names corresponding to the atom type numbers
-have to be specified as comments at the end of lines of the <em>Masses</em>
+<I>data.102494.lmp</I>, atom names corresponding to the atom type numbers
+have to be specified as comments at the end of lines of the <I>Masses</I>
 section.  You probably need to edit it to add these names. It should
-look like</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">Masses</span>
-</pre></div>
-</div>
-<div class="highlight-python"><div class="highlight"><pre>1 12.011 # CAI
+look like
+</P>
+<PRE>Masses 
+</PRE>
+<PRE>1 12.011 # CAI
 2 12.011 # CA
 3 15.999 # OH
 4 1.008  # HA
-5 1.008  # HO
-</pre></div>
-</div>
-<hr class="docutils" />
-<p><strong>Basic input file</strong></p>
-<p>The atom style should be set to (or derive from) <em>full</em>, so that you
-can define atomic charges and molecular bonds, angles, dihedrals...</p>
-<p>The <em>polarizer</em> tool also outputs certain lines related to the input
+5 1.008  # HO 
+</PRE>
+<HR>
+
+<P><B>Basic input file</B>
+</P>
+<P>The atom style should be set to (or derive from) <I>full</I>, so that you
+can define atomic charges and molecular bonds, angles, dihedrals...
+</P>
+<P>The <I>polarizer</I> tool also outputs certain lines related to the input
 script (the use of these lines will be explained below).  In order for
 LAMMPS to recognize that you are using Drude oscillators, you should
-use the fix <em>drude</em>. The command is</p>
-<div class="highlight-python"><div class="highlight"><pre>fix DRUDE all drude C C C N N D D D
-</pre></div>
-</div>
-<p>The N, C, D following the <em>drude</em> keyword have the following meaning:
+use the fix <I>drude</I>. The command is
+</P>
+<PRE>fix DRUDE all drude C C C N N D D D 
+</PRE>
+<P>The N, C, D following the <I>drude</I> keyword have the following meaning:
 There is one tag for each atom type. This tag is C for DCs, D for DPs
 and N for non-polarizable atoms.  Here the atom types 1 to 3 (C and O
 atoms) are DC, atom types 4 and 5 (H atoms) are non-polarizable and
-the atom types 6 to 8 are the newly created DPs.</p>
-<p>By recognizing the fix <em>drude</em>, LAMMPS will find and store matching
+the atom types 6 to 8 are the newly created DPs.
+</P>
+<P>By recognizing the fix <I>drude</I>, LAMMPS will find and store matching
 DC-DP pairs and will treat DP as equivalent to their DC in the
-<em>special bonds</em> relations.  It may be necessary to extend the space
+<I>special bonds</I> relations.  It may be necessary to extend the space
 for storing such special relations.  In this case extra space should
-be reserved by using the <em>extra</em> keyword of the <em>special_bonds</em>
+be reserved by using the <I>extra</I> keyword of the <I>special_bonds</I>
 command.  With our phenol, there is 1 more special neighbor for which
 space is required.  Otherwise LAMMPS crashes and gives the required
-value.</p>
-<div class="highlight-python"><div class="highlight"><pre>special_bonds lj/coul 0.0 0.0 0.5 extra 1
-</pre></div>
-</div>
-<p>Let us assume we want to run a simple NVT simulation at 300 K.  Note
+value.
+</P>
+<PRE>special_bonds lj/coul 0.0 0.0 0.5 extra 1 
+</PRE>
+<P>Let us assume we want to run a simple NVT simulation at 300 K.  Note
 that Drude oscillators need to be thermalized at a low temperature in
 order to approximate a self-consistent field (SCF), therefore it is not
 possible to simulate an NVE ensemble with this package.  Since dipoles
-are approximated by a charged DC-DP pair, the <em>pair_style</em> must
-include Coulomb interactions, for instance <em>lj/cut/coul/long</em> with
-<em>kspace_style pppm</em>. For example, with a cutoff of 10. and a precision
-1.e-4:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/coul/long 10.0
-kspace_style pppm 1.0e-4
-</pre></div>
-</div>
-<p>As compared to the non-polarizable input file, <em>pair_coeff</em> lines need
+are approximated by a charged DC-DP pair, the <I>pair_style</I> must
+include Coulomb interactions, for instance <I>lj/cut/coul/long</I> with
+<I>kspace_style pppm</I>. For example, with a cutoff of 10. and a precision
+1.e-4:
+</P>
+<PRE>pair_style lj/cut/coul/long 10.0
+kspace_style pppm 1.0e-4 
+</PRE>
+<P>As compared to the non-polarizable input file, <I>pair_coeff</I> lines need
 to be added for the DPs.  Since the DPs have no Lennard-Jones
-interactions, their <em>epsilon</em> is 0. so the only <em>pair_coeff</em> line
-that needs to be added is</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff * 6* 0.0 0.0 # All-DPs
-</pre></div>
-</div>
-<p>Now for the thermalization, the simplest choice is to use the <a class="reference internal" href="fix_langevin_drude.html"><em>fix langevin/drude</em></a>.</p>
-<div class="highlight-python"><div class="highlight"><pre>fix LANG all langevin/drude 300. 100 12435 1. 20 13977
-</pre></div>
-</div>
-<p>This applies a Langevin thermostat at temperature 300. to the centers
+interactions, their <I>epsilon</I> is 0. so the only <I>pair_coeff</I> line
+that needs to be added is
+</P>
+<PRE>pair_coeff * 6* 0.0 0.0 # All-DPs 
+</PRE>
+<P>Now for the thermalization, the simplest choice is to use the <A HREF = "fix_langevin_drude.html">fix
+langevin/drude</A>.
+</P>
+<PRE>fix LANG all langevin/drude 300. 100 12435 1. 20 13977 
+</PRE>
+<P>This applies a Langevin thermostat at temperature 300. to the centers
 of mass of the DC-DP pairs, with relaxation time 100 and with random
 seed 12345.  This fix applies also a Langevin thermostat at temperature
 1. to the relative motion of the DPs around their DCs, with relaxation
 time 20 and random seed 13977.  Only the DCs and non-polarizable
-atoms need to be in this fix&#8217;s group.  LAMMPS will thermostate the DPs
+atoms need to be in this fix's group.  LAMMPS will thermostate the DPs
 together with their DC.  For this, ghost atoms need to know their
-velocities. Thus you need to add the following command:</p>
-<div class="highlight-python"><div class="highlight"><pre>comm_modify vel yes
-</pre></div>
-</div>
-<p>In order to avoid that the center of mass of the whole system
+velocities. Thus you need to add the following command:
+</P>
+<PRE>comm_modify vel yes 
+</PRE>
+<P>In order to avoid that the center of mass of the whole system
 drifts due to the random forces of the Langevin thermostat on DCs, you
-can add the <em>zero yes</em> option at the end of the fix line.</p>
-<p>If the fix <em>shake</em> is used to constrain the C-H bonds, it should be
-invoked after the fix <em>langevin/drude</em> for more accuracy.</p>
-<div class="highlight-python"><div class="highlight"><pre>fix SHAKE ATOMS shake 0.0001 20 0 t 4 5
-</pre></div>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The group of the fix <em>shake</em> must not include the DPs.
-If the group <em>ATOMS</em> is defined by non-DPs atom types, you could use</p>
-</div>
-<p>Since the fix <em>langevin/drude</em> does not perform time integration (just
+can add the <I>zero yes</I> option at the end of the fix line.
+</P>
+<P>If the fix <I>shake</I> is used to constrain the C-H bonds, it should be
+invoked after the fix <I>langevin/drude</I> for more accuracy.
+</P>
+<PRE>fix SHAKE ATOMS shake 0.0001 20 0 t 4 5 
+</PRE>
+<P>IMPORTANT NOTE: The group of the fix <I>shake</I> must not include the DPs.
+If the group <I>ATOMS</I> is defined by non-DPs atom types, you could use
+</P>
+<P>Since the fix <I>langevin/drude</I> does not perform time integration (just
 modification of forces but no position/velocity updates), the fix
-<em>nve</em> should be used in conjunction.</p>
-<div class="highlight-python"><div class="highlight"><pre>fix NVE all nve
-</pre></div>
-</div>
-<p>Finally, do not forget to update the atom type elements if you use
-them in a <em>dump_modify ... element ...</em> command, by adding the element
-type of the DPs. Here for instance</p>
-<div class="highlight-python"><div class="highlight"><pre>dump DUMP all custom 10 dump.lammpstrj id mol type element x y z ix iy iz
-dump_modify DUMP element C C O H H D D D
-</pre></div>
-</div>
-<p>The input file should now be ready for use!</p>
-<p>You will notice that the global temperature <em>thermo_temp</em> computed by
+<I>nve</I> should be used in conjunction.
+</P>
+<PRE>fix NVE all nve 
+</PRE>
+<P>Finally, do not forget to update the atom type elements if you use
+them in a <I>dump_modify ... element ...</I> command, by adding the element
+type of the DPs. Here for instance
+</P>
+<PRE>dump DUMP all custom 10 dump.lammpstrj id mol type element x y z ix iy iz
+dump_modify DUMP element C C O H H D D D 
+</PRE>
+<P>The input file should now be ready for use!
+</P>
+<P>You will notice that the global temperature <I>thermo_temp</I> computed by
 LAMMPS is not 300. K as wanted.  This is because LAMMPS treats DPs as
 standard atoms in his default compute.  If you want to output the
 temperatures of the DC-DP pair centers of mass and of the DPs relative
-to their DCs, you should use the <a class="reference internal" href="compute_temp_drude.html"><em>compute temp_drude</em></a></p>
-<div class="highlight-python"><div class="highlight"><pre>compute TDRUDE all temp/drude
-</pre></div>
-</div>
-<p>And then output the correct temperatures of the Drude oscillators
-using <em>thermo_style custom</em> with respectively <em>c_TDRUDE[1]</em> and
-<em>c_TDRUDE[2]</em>. These should be close to 300.0 and 1.0 on average.</p>
-<div class="highlight-python"><div class="highlight"><pre>thermo_style custom step temp c_TDRUDE[1] c_TDRUDE[2]
-</pre></div>
-</div>
-<hr class="docutils" />
-<p><strong>Thole screening</strong></p>
-<p>Dipolar interactions represented by point charges on springs may not
+to their DCs, you should use the <A HREF = "compute_temp_drude.html">compute
+temp_drude</A>
+</P>
+<PRE>compute TDRUDE all temp/drude 
+</PRE>
+<P>And then output the correct temperatures of the Drude oscillators
+using <I>thermo_style custom</I> with respectively <I>c_TDRUDE[1]</I> and
+<I>c_TDRUDE[2]</I>. These should be close to 300.0 and 1.0 on average.
+</P>
+<PRE>thermo_style custom step temp c_TDRUDE[1] c_TDRUDE[2] 
+</PRE>
+<HR>
+
+<P><B>Thole screening</B>
+</P>
+<P>Dipolar interactions represented by point charges on springs may not
 be stable, for example if the atomic polarizability is too high for
 instance, a DP can escape from its DC and be captured by another DC,
 which makes the force and energy diverge and the simulation
 crash. Even without reaching this extreme case, the correlation
 between nearby dipoles on the same molecule may be exagerated.  Often,
 special bond relations prevent bonded neighboring atoms to see the
-charge of each other&#8217;s DP, so that the problem does not always appear.
+charge of each other's DP, so that the problem does not always appear.
 It is possible to use screened dipole dipole interactions by using the
-<a class="reference internal" href="pair_thole.html"><em>*pair_style thole*</em></a>.  This is implemented as a
+<A HREF = "pair_thole.html"><I>pair_style thole</I></A>.  This is implemented as a
 correction to the Coulomb pair_styles, which dampens at short distance
 the interactions between the charges representing the induced dipoles.
-It is to be used as <em>hybrid/overlay</em> with any standard <em>coul</em> pair
-style.  In our example, we would use</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid/overlay lj/cut/coul/long 10.0 thole 2.6 10.0
-</pre></div>
-</div>
-<p>This tells LAMMPS that we are using two pair_styles.  The first one is
-as above (<em>lj/cut/coul/long 10.0</em>).  The second one is a <em>thole</em>
-pair_style with default screening factor 2.6 (<a class="reference internal" href="#noskov"><span>Noskov</span></a>) and
-cutoff 10.0.</p>
-<p>Since <em>hybrid/overlay</em> does not support mixing rules, the interaction
-coefficients of all the pairs of atom types with i &lt; j should be
-explicitly defined.  The output of the <em>polarizer</em> script can be used
-to complete the <em>pair_coeff</em> section of the input file.  In our
-example, this will look like:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff    1    1 lj/cut/coul/long    0.0700   3.550
+It is to be used as <I>hybrid/overlay</I> with any standard <I>coul</I> pair
+style.  In our example, we would use
+</P>
+<PRE>pair_style hybrid/overlay lj/cut/coul/long 10.0 thole 2.6 10.0 
+</PRE>
+<P>This tells LAMMPS that we are using two pair_styles.  The first one is
+as above (<I>lj/cut/coul/long 10.0</I>).  The second one is a <I>thole</I>
+pair_style with default screening factor 2.6 (<A HREF = "#Noskov">Noskov</A>) and
+cutoff 10.0.
+</P>
+<P>Since <I>hybrid/overlay</I> does not support mixing rules, the interaction
+coefficients of all the pairs of atom types with i < j should be
+explicitly defined.  The output of the <I>polarizer</I> script can be used
+to complete the <I>pair_coeff</I> section of the input file.  In our
+example, this will look like:
+</P>
+<PRE>pair_coeff    1    1 lj/cut/coul/long    0.0700   3.550
 pair_coeff    1    2 lj/cut/coul/long    0.0700   3.550
 pair_coeff    1    3 lj/cut/coul/long    0.1091   3.310
 pair_coeff    1    4 lj/cut/coul/long    0.0458   2.985
@@ -404,192 +315,153 @@ pair_coeff    6    7 thole   1.218   2.510
 pair_coeff    6    8 thole   0.829   1.590
 pair_coeff    7    7 thole   1.360   2.510
 pair_coeff    7    8 thole   0.926   1.590
-pair_coeff    8    8 thole   0.630   0.670
-</pre></div>
-</div>
-<p>For the <em>thole</em> pair style the coefficients are</p>
-<ol class="arabic simple">
-<li>the atom polarizability in units of cubic length</li>
-<li>the screening factor of the Thole function (optional, default value
-specified by the pair_style command)</li>
-</ol>
-<ul class="simple">
-<li>the cutoff (optional, default value defined by the pair_style command)</li>
-</ul>
-<p>The special neighbors have charge-charge and charge-dipole
-interactions screened by the <em>coul</em> factors of the <em>special_bonds</em>
+pair_coeff    8    8 thole   0.630   0.670 
+</PRE>
+<P>For the <I>thole</I> pair style the coefficients are 
+</P>
+<OL><LI>the atom polarizability in units of cubic length 
+
+<LI>the screening factor of the Thole function (optional, default value
+specified by the pair_style command) 
+
+<LI>the cutoff (optional, default value defined by the pair_style command)
+
+</OL>
+<P>The special neighbors have charge-charge and charge-dipole
+interactions screened by the <I>coul</I> factors of the <I>special_bonds</I>
 command (0.0, 0.0, and 0.5 in the example above).  Without using the
-pair_style <em>thole</em>, dipole-dipole interactions are screened by the
-same factor.  By using the pair_style <em>thole</em>, dipole-dipole
-interactions are screened by Thole&#8217;s function, whatever their special
+pair_style <I>thole</I>, dipole-dipole interactions are screened by the
+same factor.  By using the pair_style <I>thole</I>, dipole-dipole
+interactions are screened by Thole's function, whatever their special
 relationship (except within each DC-DP pair of course).  Consider for
-example 1-2 neighbors: using the pair_style <em>thole</em>, their dipoles
-will see each other (despite the <em>coul</em> factor being 0.) and the
-interactions between these dipoles will be damped by Thole&#8217;s function.</p>
-<hr class="docutils" />
-<p><strong>Thermostats and barostats</strong></p>
-<p>Using a Nose-Hoover barostat with the <em>langevin/drude</em> thermostat is
-straightforward using fix <em>nph</em> instead of <em>nve</em>.  For example:</p>
-<div class="highlight-python"><div class="highlight"><pre>fix NPH all nph iso 1. 1. 500
-</pre></div>
-</div>
-<p>It is also possible to use a Nose-Hoover instead of a Langevin
-thermostat.  This requires to use <a class="reference internal" href="fix_drude_transform.html"><em>*fix drude/transform*</em></a> just before and after the
-time intergation fixes.  The <em>fix drude/transform/direct</em> converts the
+example 1-2 neighbors: using the pair_style <I>thole</I>, their dipoles
+will see each other (despite the <I>coul</I> factor being 0.) and the
+interactions between these dipoles will be damped by Thole's function.
+</P>
+<HR>
+
+<P><B>Thermostats and barostats</B>
+</P>
+<P>Using a Nose-Hoover barostat with the <I>langevin/drude</I> thermostat is
+straightforward using fix <I>nph</I> instead of <I>nve</I>.  For example:
+</P>
+<PRE>fix NPH all nph iso 1. 1. 500 
+</PRE>
+<P>It is also possible to use a Nose-Hoover instead of a Langevin
+thermostat.  This requires to use <A HREF = "fix_drude_transform.html"><I>fix
+drude/transform</I></A> just before and after the
+time intergation fixes.  The <I>fix drude/transform/direct</I> converts the
 atomic masses, positions, velocities and forces into a reduced
 representation, where the DCs transform into the centers of mass of
 the DC-DP pairs and the DPs transform into their relative position
-with respect to their DC. The <em>fix drude/transform/inverse</em> performs
+with respect to their DC. The <I>fix drude/transform/inverse</I> performs
 the reverse transformation.  For a NVT simulation, with the DCs and
-atoms at 300 K and the DPs at 1 K relative to their DC one would use</p>
-<div class="highlight-python"><div class="highlight"><pre>fix DIRECT all drude/transform/direct
+atoms at 300 K and the DPs at 1 K relative to their DC one would use
+</P>
+<PRE>fix DIRECT all drude/transform/direct
 fix NVT1 ATOMS nvt temp 300. 300. 100
 fix NVT2 DRUDES nvt temp 1. 1. 20
-fix INVERSE all drude/transform/inverse
-</pre></div>
-</div>
-<p>For our phenol example, the groups would be defined as</p>
-<div class="highlight-python"><div class="highlight"><pre>group ATOMS  type 1 2 3 4 5 # DCs and non-polarizable atoms
+fix INVERSE all drude/transform/inverse 
+</PRE>
+<P>For our phenol example, the groups would be defined as
+</P>
+<PRE>group ATOMS  type 1 2 3 4 5 # DCs and non-polarizable atoms
 group CORES  type 1 2 3     # DCs
-group DRUDES type 6 7 8     # DPs
-</pre></div>
-</div>
-<p>Note that with the fixes <em>drude/transform</em>, it is not required to
-specify <em>comm_modify vel yes</em> because the fixes do it anyway (several
+group DRUDES type 6 7 8     # DPs 
+</PRE>
+<P>Note that with the fixes <I>drude/transform</I>, it is not required to
+specify <I>comm_modify vel yes</I> because the fixes do it anyway (several
 times and for the forces also).  To avoid the flying ice cube artifact
-<a class="reference internal" href="#lamoureux"><span>(Lamoureux)</span></a>, where the atoms progressively freeze and the
-center of mass of the whole system drifts faster and faster, the <em>fix
-momentum</em> can be used. For instance:</p>
-<div class="highlight-python"><div class="highlight"><pre>fix MOMENTUM all momentum 100 linear 1 1 1
-</pre></div>
-</div>
-<p>It is a bit more tricky to run a NPT simulation with Nose-Hoover
+<A HREF = "#Lamoureux">(Lamoureux)</A>, where the atoms progressively freeze and the
+center of mass of the whole system drifts faster and faster, the <I>fix
+momentum</I> can be used. For instance:
+</P>
+<PRE>fix MOMENTUM all momentum 100 linear 1 1 1 
+</PRE>
+<P>It is a bit more tricky to run a NPT simulation with Nose-Hoover
 barostat and thermostat.  First, the volume should be integrated only
-once. So the fix for DCs and atoms should be <em>npt</em> while the fix for
-DPs should be <em>nvt</em> (or vice versa).  Second, the <em>fix npt</em> computes a
+once. So the fix for DCs and atoms should be <I>npt</I> while the fix for
+DPs should be <I>nvt</I> (or vice versa).  Second, the <I>fix npt</I> computes a
 global pressure and thus a global temperature whatever the fix group.
 We do want the pressure to correspond to the whole system, but we want
 the temperature to correspond to the fix group only.  We must then use
-the <em>fix_modify</em> command for this.  In the end, the block of
-instructions for thermostating and barostating will look like</p>
-<div class="highlight-python"><div class="highlight"><pre>compute TATOMS ATOMS temp
+the <I>fix_modify</I> command for this.  In the end, the block of
+instructions for thermostating and barostating will look like
+</P>
+<PRE>compute TATOMS ATOMS temp
 fix DIRECT all drude/transform/direct
 fix NPT ATOMS npt temp 300. 300. 100 iso 1. 1. 500
 fix_modify NPT temp TATOMS press thermo_press
 fix NVT DRUDES nvt temp 1. 1. 20
-fix INVERSE all drude/transform/inverse
-</pre></div>
-</div>
-<hr class="docutils" />
-<p><strong>Rigid bodies</strong></p>
-<p>You may want to simulate molecules as rigid bodies (but polarizable).
-Common cases are water models such as <a class="reference internal" href="#swm4-ndp"><span>SWM4-NDP</span></a>, which is a
+fix INVERSE all drude/transform/inverse 
+</PRE>
+<HR>
+
+<P><B>Rigid bodies</B>
+</P>
+<P>You may want to simulate molecules as rigid bodies (but polarizable).
+Common cases are water models such as <A HREF = "#SWM4-NDP">SWM4-NDP</A>, which is a
 kind of polarizable TIP4P water.  The rigid bodies and the DPs should
 be integrated separately, even with the Langevin thermostat.  Let us
-review the different thermostats and ensemble combinations.</p>
-<p>NVT ensemble using Langevin thermostat:</p>
-<div class="highlight-python"><div class="highlight"><pre>comm_modify vel yes
+review the different thermostats and ensemble combinations.
+</P>
+<P>NVT ensemble using Langevin thermostat:
+</P>
+<PRE>comm_modify vel yes
 fix LANG all langevin/drude 300. 100 12435 1. 20 13977
 fix RIGID ATOMS rigid/nve/small molecule
-fix NVE DRUDES nve
-</pre></div>
-</div>
-<p>NVT ensemble using Nose-Hoover thermostat:</p>
-<div class="highlight-python"><div class="highlight"><pre>fix DIRECT all drude/transform/direct
+fix NVE DRUDES nve 
+</PRE>
+<P>NVT ensemble using Nose-Hoover thermostat:
+</P>
+<PRE>fix DIRECT all drude/transform/direct
 fix RIGID ATOMS rigid/nvt/small molecule temp 300. 300. 100
 fix NVT DRUDES nvt temp 1. 1. 20
-fix INVERSE all drude/transform/inverse
-</pre></div>
-</div>
-<p>NPT ensemble with Langevin thermostat:</p>
-<div class="highlight-python"><div class="highlight"><pre>comm_modify vel yes
+fix INVERSE all drude/transform/inverse 
+</PRE>
+<P>NPT ensemble with Langevin thermostat:
+</P>
+<PRE>comm_modify vel yes
 fix LANG all langevin/drude 300. 100 12435 1. 20 13977
 fix RIGID ATOMS rigid/nph/small molecule iso 1. 1. 500
-fix NVE DRUDES nve
-</pre></div>
-</div>
-<p>NPT ensemble using Nose-Hoover thermostat:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute TATOM ATOMS temp
+fix NVE DRUDES nve 
+</PRE>
+<P>NPT ensemble using Nose-Hoover thermostat:
+</P>
+<PRE>compute TATOM ATOMS temp
 fix DIRECT all drude/transform/direct
 fix RIGID ATOMS rigid/npt/small molecule temp 300. 300. 100 iso 1. 1. 500
 fix_modify RIGID temp TATOM press thermo_press
 fix NVT DRUDES nvt temp 1. 1. 20
-fix INVERSE all drude/transform/inverse
-</pre></div>
-</div>
-<hr class="docutils" />
-<p id="lamoureux"><strong>(Lamoureux)</strong> Lamoureux and Roux, J Chem Phys, 119, 3025-3039 (2003)</p>
-<p id="schroeder"><strong>(Schroeder)</strong>  Schr&amp;ouml;der and Steinhauser, J Chem Phys, 133,
-154511 (2010).</p>
-<dl class="docutils" id="jiang">
-<dt><strong>(Jiang)</strong> Jiang, Hardy, Phillips, MacKerell, Schulten, and Roux,</dt>
-<dd>J Phys Chem Lett, 2, 87-92 (2011).</dd>
-</dl>
-<p id="thole"><strong>(Thole)</strong> Chem Phys, 59, 341 (1981).</p>
-<p id="noskov"><strong>(Noskov)</strong> Noskov, Lamoureux and Roux, J Phys Chem B, 109, 6705 (2005).</p>
-<p id="swm4-ndp"><strong>(SWM4-NDP)</strong> Lamoureux, Harder, Vorobyov, Roux, MacKerell, Chem Phys
-Let, 418, 245-249 (2006)</p>
+fix INVERSE all drude/transform/inverse 
+</PRE>
+<HR>
 
+<A NAME = "Lamoureux"></A>
 
-           </div>
-          </div>
-          <footer>
-  
+<P><B>(Lamoureux)</B> Lamoureux and Roux, J Chem Phys, 119, 3025-3039 (2003)
+</P>
+<A NAME = "Schroeder"></A>
 
-  <hr/>
+<P><B>(Schroeder)</B>  Schr&ouml;der and Steinhauser, J Chem Phys, 133,
+154511 (2010).
+</P>
+<A NAME = "Jiang"></A>
 
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+<P><B>(Jiang)</B> Jiang, Hardy, Phillips, MacKerell, Schulten, and Roux, 
+ J Phys Chem Lett, 2, 87-92 (2011).
+</P>
+<A NAME = "Thole"></A>
 
-</footer>
+<P><B>(Thole)</B> Chem Phys, 59, 341 (1981).
+</P>
+<A NAME = "Noskov"></A>
 
-        </div>
-      </div>
+<P><B>(Noskov)</B> Noskov, Lamoureux and Roux, J Phys Chem B, 109, 6705 (2005).
+</P>
+<A NAME = "SWM4-NDP"></A>
 
-    </section>
-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
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-   
-
-</body>
-</html>
\ No newline at end of file
+<P><B>(SWM4-NDP)</B> Lamoureux, Harder, Vorobyov, Roux, MacKerell, Chem Phys
+Let, 418, 245-249 (2006)
+</P>
+</HTML>
diff --git a/doc/uncompute.html b/doc/uncompute.html
index 9b8a0d30b9..8487f4aac6 100644
--- a/doc/uncompute.html
+++ b/doc/uncompute.html
@@ -1,225 +1,39 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-  <div class="section" id="uncompute-command">
-<span id="index-0"></span><h1>uncompute command<a class="headerlink" href="#uncompute-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>uncompute compute-ID
-</pre></div>
-</div>
-<ul class="simple">
-<li>compute-ID = ID of a previously defined compute</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>uncompute 2
-uncompute lower-boundary
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Delete a compute that was previously defined with a <a class="reference internal" href="compute.html"><em>compute</em></a>
+
+
+<HR>
+
+<H3>uncompute command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>uncompute compute-ID 
+</PRE>
+<UL><LI>compute-ID = ID of a previously defined compute 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>uncompute 2
+uncompute lower-boundary 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Delete a compute that was previously defined with a <A HREF = "compute.html">compute</A>
 command.  This also wipes out any additional changes made to the compute
-via the <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="compute.html"><em>compute</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
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\ No newline at end of file
+via the <A HREF = "compute_modify.html">compute_modify</A> command.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "compute.html">compute</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/undump.html b/doc/undump.html
index 28bd3fc753..246fe03756 100644
--- a/doc/undump.html
+++ b/doc/undump.html
@@ -1,224 +1,38 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
-</ul>
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-            
-  <div class="section" id="undump-command">
-<span id="index-0"></span><h1>undump command<a class="headerlink" href="#undump-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>undump dump-ID
-</pre></div>
-</div>
-<ul class="simple">
-<li>dump-ID = ID of previously defined dump</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>undump mine
-undump 2
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Turn off a previously defined dump so that it is no longer active.
-This closes the file associated with the dump.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dump.html"><em>dump</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
 
 
-           </div>
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+<HR>
 
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\ No newline at end of file
+<H3>undump command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>undump dump-ID 
+</PRE>
+<UL><LI>dump-ID = ID of previously defined dump 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>undump mine
+undump 2 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Turn off a previously defined dump so that it is no longer active.
+This closes the file associated with the dump.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dump.html">dump</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/unfix.html b/doc/unfix.html
index 234e587340..2ae948c2c8 100644
--- a/doc/unfix.html
+++ b/doc/unfix.html
@@ -1,225 +1,39 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
-<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-    <li>unfix command</li>
-      <li class="wy-breadcrumbs-aside">
-        
-          
-            <a href="http://lammps.sandia.gov">Website</a>
-            <a href="Section_commands.html#comm">Commands</a>
-        
-      </li>
-  </ul>
-  <hr/>
-  
-</div>
-          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
-           <div itemprop="articleBody">
-            
-  <div class="section" id="unfix-command">
-<span id="index-0"></span><h1>unfix command<a class="headerlink" href="#unfix-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>unfix fix-ID
-</pre></div>
-</div>
-<ul class="simple">
-<li>fix-ID = ID of a previously defined fix</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>unfix 2
-unfix lower-boundary
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Delete a fix that was previously defined with a <a class="reference internal" href="fix.html"><em>fix</em></a>
+
+
+<HR>
+
+<H3>unfix command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>unfix fix-ID 
+</PRE>
+<UL><LI>fix-ID = ID of a previously defined fix 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>unfix 2
+unfix lower-boundary 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Delete a fix that was previously defined with a <A HREF = "fix.html">fix</A>
 command.  This also wipes out any additional changes made to the fix
-via the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command.</p>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<blockquote>
-<div>none</div></blockquote>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix.html"><em>fix</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
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-          </div>
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\ No newline at end of file
+via the <A HREF = "fix_modify.html">fix_modify</A> command.
+</P>
+<P><B>Restrictions:</B> none
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix.html">fix</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/units.html b/doc/units.html
index 74999d7802..d532b2ae32 100644
--- a/doc/units.html
+++ b/doc/units.html
@@ -1,403 +1,223 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="units-command">
-<span id="index-0"></span><h1>units command<a class="headerlink" href="#units-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>units style
-</pre></div>
-</div>
-<ul class="simple">
-<li>style = <em>lj</em> or <em>real</em> or <em>metal</em> or <em>si</em> or <em>cgs</em> or <em>electron</em> or <em>micro</em> or <em>nano</em></li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>units metal
-units lj
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command sets the style of units used for a simulation.  It
+
+
+<HR>
+
+<H3>units command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>units style 
+</PRE>
+<UL><LI>style = <I>lj</I> or <I>real</I> or <I>metal</I> or <I>si</I> or <I>cgs</I> or <I>electron</I> or <I>micro</I> or <I>nano</I> 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>units metal
+units lj 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This command sets the style of units used for a simulation.  It
 determines the units of all quantities specified in the input script
 and data file, as well as quantities output to the screen, log file,
 and dump files.  Typically, this command is used at the very beginning
-of an input script.</p>
-<p>For all units except <em>lj</em>, LAMMPS uses physical constants from
+of an input script.
+</P>
+<P>For all units except <I>lj</I>, LAMMPS uses physical constants from
 www.physics.nist.gov.  For the definition of Kcal in real units,
-LAMMPS uses the thermochemical calorie = 4.184 J.</p>
-<p>The choice you make for units simply sets some internal conversion
+LAMMPS uses the thermochemical calorie = 4.184 J.
+</P>
+<P>The choice you make for units simply sets some internal conversion
 factors within LAMMPS.  This means that any simulation you perform for
 one choice of units can be duplicated with any other unit setting
-LAMMPS supports.  In this context &#8220;duplicate&#8221; means the particles will
+LAMMPS supports.  In this context "duplicate" means the particles will
 have identical trajectories and all output generated by the simulation
 will be identical.  This will be the case for some number of timesteps
 until round-off effects accumulate, since the conversion factors for
-two different unit systems are not identical to infinite precision.</p>
-<p>To perform the same simulation in a different set of units you must
+two different unit systems are not identical to infinite precision.
+</P>
+<P>To perform the same simulation in a different set of units you must
 change all the unit-based input parameters in your input script and
 other input files (data file, potential files, etc) correctly to the
 new units.  And you must correctly convert all output from the new
 units to the old units when comparing to the original results.  That
-is often not simple to do.</p>
-<hr class="docutils" />
-<p>For style <em>lj</em>, all quantities are unitless.  Without loss of
+is often not simple to do.
+</P>
+<HR>
+
+<P>For style <I>lj</I>, all quantities are unitless.  Without loss of
 generality, LAMMPS sets the fundamental quantities mass, sigma,
 epsilon, and the Boltzmann constant = 1.  The masses, distances,
 energies you specify are multiples of these fundamental values.  The
 formulas relating the reduced or unitless quantity (with an asterisk)
 to the same quantity with units is also given.  Thus you can use the
-mass &amp; sigma &amp; epsilon values for a specific material and convert the
-results from a unitless LJ simulation into physical quantities.</p>
-<ul class="simple">
-<li>mass = mass or m</li>
-<li>distance = sigma, where x* = x / sigma</li>
-<li>time = tau, where t* = t (epsilon / m / sigma^2)^1/2</li>
-<li>energy = epsilon, where E* = E / epsilon</li>
-<li>velocity = sigma/tau, where v* = v tau / sigma</li>
-<li>force = epsilon/sigma, where f* = f sigma / epsilon</li>
-<li>torque = epsilon, where t* = t / epsilon</li>
-<li>temperature = reduced LJ temperature, where T* = T Kb / epsilon</li>
-<li>pressure = reduced LJ pressure, where P* = P sigma^3 / epsilon</li>
-<li>dynamic viscosity = reduced LJ viscosity, where eta* = eta sigma^3 / epsilon / tau</li>
-<li>charge = reduced LJ charge, where q* = q / (4 pi perm0 sigma epsilon)^1/2</li>
-<li>dipole = reduced LJ dipole, moment where <a href="#id1"><span class="problematic" id="id2">*</span></a>mu = mu / (4 pi perm0 sigma^3 epsilon)^1/2</li>
-<li>electric field = force/charge, where E* = E (4 pi perm0 sigma epsilon)^1/2 sigma / epsilon</li>
-<li>density = mass/volume, where rho* = rho sigma^dim</li>
-</ul>
-<p>Note that for LJ units, the default mode of thermodyamic output via
-the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command is to normalize energies
+mass & sigma & epsilon values for a specific material and convert the
+results from a unitless LJ simulation into physical quantities.
+</P>
+<UL><LI>mass = mass or m
+<LI>distance = sigma, where x* = x / sigma
+<LI>time = tau, where t* = t (epsilon / m / sigma^2)^1/2
+<LI>energy = epsilon, where E* = E / epsilon
+<LI>velocity = sigma/tau, where v* = v tau / sigma
+<LI>force = epsilon/sigma, where f* = f sigma / epsilon
+<LI>torque = epsilon, where t* = t / epsilon
+<LI>temperature = reduced LJ temperature, where T* = T Kb / epsilon
+<LI>pressure = reduced LJ pressure, where P* = P sigma^3 / epsilon
+<LI>dynamic viscosity = reduced LJ viscosity, where eta* = eta sigma^3 / epsilon / tau
+<LI>charge = reduced LJ charge, where q* = q / (4 pi perm0 sigma epsilon)^1/2
+<LI>dipole = reduced LJ dipole, moment where *mu = mu / (4 pi perm0 sigma^3 epsilon)^1/2
+<LI>electric field = force/charge, where E* = E (4 pi perm0 sigma epsilon)^1/2 sigma / epsilon 
+<LI>density = mass/volume, where rho* = rho sigma^dim 
+</UL>
+<P>Note that for LJ units, the default mode of thermodyamic output via
+the <A HREF = "thermo_style.html">thermo_style</A> command is to normalize energies
 by the number of atoms, i.e. energy/atom.  This can be changed via the
-<a class="reference internal" href="thermo_modify.html"><em>thermo_modify norm</em></a> command.</p>
-<p>For style <em>real</em>, these are the units:</p>
-<ul class="simple">
-<li>mass = grams/mole</li>
-<li>distance = Angstroms</li>
-<li>time = femtoseconds</li>
-<li>energy = Kcal/mole</li>
-<li>velocity = Angstroms/femtosecond</li>
-<li>force = Kcal/mole-Angstrom</li>
-<li>torque = Kcal/mole</li>
-<li>temperature = Kelvin</li>
-<li>pressure = atmospheres</li>
-<li>dynamic viscosity = Poise</li>
-<li>charge = multiple of electron charge (1.0 is a proton)</li>
-<li>dipole = charge*Angstroms</li>
-<li>electric field = volts/Angstrom</li>
-<li>density = gram/cm^dim</li>
-</ul>
-<p>For style <em>metal</em>, these are the units:</p>
-<ul class="simple">
-<li>mass = grams/mole</li>
-<li>distance = Angstroms</li>
-<li>time = picoseconds</li>
-<li>energy = eV</li>
-<li>velocity = Angstroms/picosecond</li>
-<li>force = eV/Angstrom</li>
-<li>torque = eV</li>
-<li>temperature = Kelvin</li>
-<li>pressure = bars</li>
-<li>dynamic viscosity = Poise</li>
-<li>charge = multiple of electron charge (1.0 is a proton)</li>
-<li>dipole = charge*Angstroms</li>
-<li>electric field = volts/Angstrom</li>
-<li>density = gram/cm^dim</li>
-</ul>
-<p>For style <em>si</em>, these are the units:</p>
-<ul class="simple">
-<li>mass = kilograms</li>
-<li>distance = meters</li>
-<li>time = seconds</li>
-<li>energy = Joules</li>
-<li>velocity = meters/second</li>
-<li>force = Newtons</li>
-<li>torque = Newton-meters</li>
-<li>temperature = Kelvin</li>
-<li>pressure = Pascals</li>
-<li>dynamic viscosity = Pascal*second</li>
-<li>charge = Coulombs (1.6021765e-19 is a proton)</li>
-<li>dipole = Coulombs*meters</li>
-<li>electric field = volts/meter</li>
-<li>density = kilograms/meter^dim</li>
-</ul>
-<p>For style <em>cgs</em>, these are the units:</p>
-<ul class="simple">
-<li>mass = grams</li>
-<li>distance = centimeters</li>
-<li>time = seconds</li>
-<li>energy = ergs</li>
-<li>velocity = centimeters/second</li>
-<li>force = dynes</li>
-<li>torque = dyne-centimeters</li>
-<li>temperature = Kelvin</li>
-<li>pressure = dyne/cm^2 or barye = 1.0e-6 bars</li>
-<li>dynamic viscosity = Poise</li>
-<li>charge = statcoulombs or esu (4.8032044e-10 is a proton)</li>
-<li>dipole = statcoul-cm = 10^18 debye</li>
-<li>electric field = statvolt/cm or dyne/esu</li>
-<li>density = grams/cm^dim</li>
-</ul>
-<p>For style <em>electron</em>, these are the units:</p>
-<ul class="simple">
-<li>mass = atomic mass units</li>
-<li>distance = Bohr</li>
-<li>time = femtoseconds</li>
-<li>energy = Hartrees</li>
-<li>velocity = Bohr/atomic time units [1.03275e-15 seconds]</li>
-<li>force = Hartrees/Bohr</li>
-<li>temperature = Kelvin</li>
-<li>pressure = Pascals</li>
-<li>charge = multiple of electron charge (1.0 is a proton)</li>
-<li>dipole moment = Debye</li>
-<li>electric field = volts/cm</li>
-</ul>
-<p>For style <em>micro</em>, these are the units:</p>
-<ul class="simple">
-<li>mass = picograms</li>
-<li>distance = micrometers</li>
-<li>time = microseconds</li>
-<li>energy = picogram-micrometer^2/microsecond^2</li>
-<li>velocity = micrometers/microsecond</li>
-<li>force = picogram-micrometer/microsecond^2</li>
-<li>torque = picogram-micrometer^2/microsecond^2</li>
-<li>temperature = Kelvin</li>
-<li>pressure = picogram/(micrometer-microsecond^2)</li>
-<li>dynamic viscosity = picogram/(micrometer-microsecond)</li>
-<li>charge = picocoulombs (1.6021765e-7 is a proton)</li>
-<li>dipole = picocoulomb-micrometer</li>
-<li>electric field = volt/micrometer</li>
-<li>density = picograms/micrometer^dim</li>
-</ul>
-<p>For style <em>nano</em>, these are the units:</p>
-<ul class="simple">
-<li>mass = attograms</li>
-<li>distance = nanometers</li>
-<li>time = nanoseconds</li>
-<li>energy = attogram-nanometer^2/nanosecond^2</li>
-<li>velocity = nanometers/nanosecond</li>
-<li>force = attogram-nanometer/nanosecond^2</li>
-<li>torque = attogram-nanometer^2/nanosecond^2</li>
-<li>temperature = Kelvin</li>
-<li>pressure = attogram/(nanometer-nanosecond^2)</li>
-<li>dynamic viscosity = attogram/(nanometer-nanosecond)</li>
-<li>charge = multiple of electron charge (1.0 is a proton)</li>
-<li>dipole = charge-nanometer</li>
-<li>electric field = volt/nanometer</li>
-<li>density = attograms/nanometer^dim</li>
-</ul>
-<p>The units command also sets the timestep size and neighbor skin
-distance to default values for each style:</p>
-<ul class="simple">
-<li>For style <em>lj</em> these are dt = 0.005 tau and skin = 0.3 sigma.</li>
-<li>For style <em>real</em> these are dt = 1.0 fmsec and skin = 2.0 Angstroms.</li>
-<li>For style <em>metal</em> these are dt = 0.001 psec and skin = 2.0 Angstroms.</li>
-<li>For style <em>si</em> these are dt = 1.0e-8 sec and skin = 0.001 meters.</li>
-<li>For style <em>cgs</em> these are dt = 1.0e-8 sec and skin = 0.1 cm.</li>
-<li>For style <em>electron</em> these are dt = 0.001 fmsec and skin = 2.0 Bohr.</li>
-<li>For style <em>micro</em> these are dt = 2.0 microsec and skin = 0.1 micrometers.</li>
-<li>For style <em>nano</em> these are dt = 0.00045 nanosec and skin = 0.1 nanometers.</li>
-</ul>
-</div>
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command cannot be used after the simulation box is defined by a
-<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="create_box.html"><em>create_box</em></a> command.</p>
-<p><strong>Related commands:</strong> none</p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>units lj
-</pre></div>
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\ No newline at end of file
+<A HREF = "thermo_modify.html">thermo_modify norm</A> command.
+</P>
+<P>For style <I>real</I>, these are the units:
+</P>
+<UL><LI>mass = grams/mole
+<LI>distance = Angstroms
+<LI>time = femtoseconds
+<LI>energy = Kcal/mole 
+<LI>velocity = Angstroms/femtosecond 
+<LI>force = Kcal/mole-Angstrom
+<LI>torque = Kcal/mole
+<LI>temperature = Kelvin
+<LI>pressure = atmospheres
+<LI>dynamic viscosity = Poise
+<LI>charge = multiple of electron charge (1.0 is a proton)
+<LI>dipole = charge*Angstroms
+<LI>electric field = volts/Angstrom 
+<LI>density = gram/cm^dim 
+</UL>
+<P>For style <I>metal</I>, these are the units:
+</P>
+<UL><LI>mass = grams/mole
+<LI>distance = Angstroms
+<LI>time = picoseconds
+<LI>energy = eV
+<LI>velocity = Angstroms/picosecond 
+<LI>force = eV/Angstrom
+<LI>torque = eV
+<LI>temperature = Kelvin
+<LI>pressure = bars
+<LI>dynamic viscosity = Poise
+<LI>charge = multiple of electron charge (1.0 is a proton)
+<LI>dipole = charge*Angstroms
+<LI>electric field = volts/Angstrom
+<LI>density = gram/cm^dim 
+</UL>
+<P>For style <I>si</I>, these are the units:
+</P>
+<UL><LI>mass = kilograms
+<LI>distance = meters
+<LI>time = seconds
+<LI>energy = Joules
+<LI>velocity = meters/second
+<LI>force = Newtons
+<LI>torque = Newton-meters
+<LI>temperature = Kelvin
+<LI>pressure = Pascals
+<LI>dynamic viscosity = Pascal*second
+<LI>charge = Coulombs (1.6021765e-19 is a proton)
+<LI>dipole = Coulombs*meters
+<LI>electric field = volts/meter 
+<LI>density = kilograms/meter^dim 
+</UL>
+<P>For style <I>cgs</I>, these are the units:
+</P>
+<UL><LI>mass = grams
+<LI>distance = centimeters
+<LI>time = seconds
+<LI>energy = ergs
+<LI>velocity = centimeters/second
+<LI>force = dynes
+<LI>torque = dyne-centimeters
+<LI>temperature = Kelvin
+<LI>pressure = dyne/cm^2 or barye = 1.0e-6 bars
+<LI>dynamic viscosity = Poise
+<LI>charge = statcoulombs or esu (4.8032044e-10 is a proton)
+<LI>dipole = statcoul-cm = 10^18 debye
+<LI>electric field = statvolt/cm or dyne/esu 
+<LI>density = grams/cm^dim 
+</UL>
+<P>For style <I>electron</I>, these are the units:
+</P>
+<UL><LI>mass = atomic mass units
+<LI>distance = Bohr
+<LI>time = femtoseconds
+<LI>energy = Hartrees
+<LI>velocity = Bohr/atomic time units [1.03275e-15 seconds]
+<LI>force = Hartrees/Bohr
+<LI>temperature = Kelvin
+<LI>pressure = Pascals
+<LI>charge = multiple of electron charge (1.0 is a proton)
+<LI>dipole moment = Debye
+<LI>electric field = volts/cm 
+</UL>
+<P>For style <I>micro</I>, these are the units:
+</P>
+<UL><LI>mass = picograms
+<LI>distance = micrometers
+<LI>time = microseconds
+<LI>energy = picogram-micrometer^2/microsecond^2
+<LI>velocity = micrometers/microsecond
+<LI>force = picogram-micrometer/microsecond^2
+<LI>torque = picogram-micrometer^2/microsecond^2
+<LI>temperature = Kelvin
+<LI>pressure = picogram/(micrometer-microsecond^2)
+<LI>dynamic viscosity = picogram/(micrometer-microsecond)
+<LI>charge = picocoulombs (1.6021765e-7 is a proton)
+<LI>dipole = picocoulomb-micrometer
+<LI>electric field = volt/micrometer 
+<LI>density = picograms/micrometer^dim 
+</UL>
+<P>For style <I>nano</I>, these are the units:
+</P>
+<UL><LI>mass = attograms
+<LI>distance = nanometers
+<LI>time = nanoseconds
+<LI>energy = attogram-nanometer^2/nanosecond^2
+<LI>velocity = nanometers/nanosecond
+<LI>force = attogram-nanometer/nanosecond^2
+<LI>torque = attogram-nanometer^2/nanosecond^2
+<LI>temperature = Kelvin
+<LI>pressure = attogram/(nanometer-nanosecond^2)
+<LI>dynamic viscosity = attogram/(nanometer-nanosecond)
+<LI>charge = multiple of electron charge (1.0 is a proton)
+<LI>dipole = charge-nanometer
+<LI>electric field = volt/nanometer 
+<LI>density = attograms/nanometer^dim 
+</UL>
+<P>The units command also sets the timestep size and neighbor skin
+distance to default values for each style:
+</P>
+<UL><LI>For style <I>lj</I> these are dt = 0.005 tau and skin = 0.3 sigma.
+<LI>For style <I>real</I> these are dt = 1.0 fmsec and skin = 2.0 Angstroms.
+<LI>For style <I>metal</I> these are dt = 0.001 psec and skin = 2.0 Angstroms.
+<LI>For style <I>si</I> these are dt = 1.0e-8 sec and skin = 0.001 meters.
+<LI>For style <I>cgs</I> these are dt = 1.0e-8 sec and skin = 0.1 cm.
+<LI>For style <I>electron</I> these are dt = 0.001 fmsec and skin = 2.0 Bohr. 
+<LI>For style <I>micro</I> these are dt = 2.0 microsec and skin = 0.1 micrometers.
+<LI>For style <I>nano</I> these are dt = 0.00045 nanosec and skin = 0.1 nanometers. 
+</UL>
+<P><B>Restrictions:</B>
+</P>
+<P>This command cannot be used after the simulation box is defined by a
+<A HREF = "read_data.html">read_data</A> or <A HREF = "create_box.html">create_box</A> command.
+</P>
+<P><B>Related commands:</B> none
+</P>
+<P><B>Default:</B>
+</P>
+<PRE>units lj 
+</PRE>
+</HTML>
diff --git a/doc/variable.html b/doc/variable.html
index d3867fa481..9d10201bf3 100644
--- a/doc/variable.html
+++ b/doc/variable.html
@@ -1,206 +1,90 @@
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-            
-  <div class="section" id="variable-command">
-<span id="index-0"></span><h1>variable command<a class="headerlink" href="#variable-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>variable name style args ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>name = name of variable to define</li>
-<li>style = <em>delete</em> or <em>index</em> or <em>loop</em> or <em>world</em> or <em>universe</em> or
-<em>uloop</em> or <em>string</em> or <em>format</em> or <em>getenv</em> or <em>file</em> or <em>atomfile</em> or <em>python</em> or <em>equal</em> or <em>atom</em></li>
-</ul>
-<pre class="literal-block">
-<em>delete</em> = no args
-  <em>index</em> args = one or more strings
-  <em>loop</em> args = N
+
+
+<HR>
+
+<H3>variable command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>variable name style args ... 
+</PRE>
+<UL><LI>name = name of variable to define 
+
+<LI>style = <I>delete</I> or <I>index</I> or <I>loop</I> or <I>world</I> or <I>universe</I> or
+<I>uloop</I> or <I>string</I> or <I>format</I> or <I>getenv</I> or <I>file</I> or <I>atomfile</I> or <I>python</I> or <I>equal</I> or <I>atom</I> 
+
+<PRE>  <I>delete</I> = no args
+  <I>index</I> args = one or more strings
+  <I>loop</I> args = N
     N = integer size of loop, loop from 1 to N inclusive
-  <em>loop</em> args = N pad
+  <I>loop</I> args = N pad
     N = integer size of loop, loop from 1 to N inclusive
     pad = all values will be same length, e.g. 001, 002, ..., 100
-  <em>loop</em> args = N1 N2
+  <I>loop</I> args = N1 N2
     N1,N2 = loop from N1 to N2 inclusive
-  <em>loop</em> args = N1 N2 pad
+  <I>loop</I> args = N1 N2 pad
     N1,N2 = loop from N1 to N2 inclusive
     pad = all values will be same length, e.g. 050, 051, ..., 100
-  <em>world</em> args = one string for each partition of processors
-  <em>universe</em> args = one or more strings
-  <em>uloop</em> args = N
+  <I>world</I> args = one string for each partition of processors
+  <I>universe</I> args = one or more strings
+  <I>uloop</I> args = N
     N = integer size of loop
-  <em>uloop</em> args = N pad
+  <I>uloop</I> args = N pad
     N = integer size of loop
     pad = all values will be same length, e.g. 001, 002, ..., 100
-  <em>string</em> arg = one string
-  <em>format</em> args = vname fstr
+  <I>string</I> arg = one string
+  <I>format</I> args = vname fstr
     vname = name of equal-style variable to evaluate
     fstr = C-style format string
-  <em>getenv</em> arg = one string
-  <em>file</em> arg = filename
-  <em>atomfile</em> arg = filename
-  <em>python</em> arg = function
-  <em>equal</em> or <em>atom</em> args = one formula containing numbers, thermo keywords, math operations, group functions, atom values and vectors, compute/fix/variable references
+  <I>getenv</I> arg = one string
+  <I>file</I> arg = filename
+  <I>atomfile</I> arg = filename
+  <I>python</I> arg = function
+  <I>equal</I> or <I>atom</I> args = one formula containing numbers, thermo keywords, math operations, group functions, atom values and vectors, compute/fix/variable references
     numbers = 0.0, 100, -5.4, 2.8e-4, etc
     constants = PI
-    thermo keywords = vol, ke, press, etc from <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a>
+    thermo keywords = vol, ke, press, etc from <A HREF = "thermo_style.html">thermo_style</A>
     math operators = (), -x, x+y, x-y, x*y, x/y, x^y, x%y,
-                     x == y, x != y, x &amp;lt y, x &amp;lt= y, x &amp;gt y, x &amp;gt= y, x &amp;&amp; y, x || y, !x
+                     x == y, x != y, x &lt y, x &lt= y, x &gt y, x &gt= y, x && y, x || y, !x
     math functions = sqrt(x), exp(x), ln(x), log(x), abs(x),
                      sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x),
                      random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x)
-                     ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z),
-                  stride(x,y,z), stride2(x,y,z,a,b,c),
-                  vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z)
+                     ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z), 
+		     stride(x,y,z), stride2(x,y,z,a,b,c), 
+		     vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z)
     group functions = count(group), mass(group), charge(group),
-                   xcm(group,dim), vcm(group,dim), fcm(group,dim),
-                   bound(group,dir), gyration(group), ke(group),
-                   angmom(group,dim), torque(group,dim),
+		      xcm(group,dim), vcm(group,dim), fcm(group,dim),
+		      bound(group,dir), gyration(group), ke(group),
+		      angmom(group,dim), torque(group,dim),
                       inertia(group,dimdim), omega(group,dim)
     region functions = count(group,region), mass(group,region), charge(group,region),
-                   xcm(group,dim,region), vcm(group,dim,region), fcm(group,dim,region),
-                   bound(group,dir,region), gyration(group,region), ke(group,reigon),
-                   angmom(group,dim,region), torque(group,dim,region),
-                   inertia(group,dimdim,region), omega(group,dim,region)
+		      xcm(group,dim,region), vcm(group,dim,region), fcm(group,dim,region),
+		      bound(group,dir,region), gyration(group,region), ke(group,reigon),
+		      angmom(group,dim,region), torque(group,dim,region), 
+		      inertia(group,dimdim,region), omega(group,dim,region)
     special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x)
     atom value = id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i]
     atom vector = id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q
     compute references = c_ID, c_ID[i], c_ID[i][j]
     fix references = f_ID, f_ID[i], f_ID[i][j]
-    variable references = v_name, v_name[i]
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>variable x index run1 run2 run3 run4 run5 run6 run7 run8
+    variable references = v_name, v_name[i] 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>variable x index run1 run2 run3 run4 run5 run6 run7 run8
 variable LoopVar loop $n
 variable beta equal temp/3.0
 variable b1 equal x[234]+0.5*vol
-variable b1 equal &quot;x[234] + 0.5*vol&quot;
+variable b1 equal "x[234] + 0.5*vol"
 variable b equal xcm(mol1,x)/2.0
 variable b equal c_myTemp
 variable b atom x*y/vol
@@ -211,325 +95,373 @@ variable temp world 300.0 310.0 320.0 ${Tfinal}
 variable x universe 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
 variable x uloop 15 pad
 variable str format x %.6g
-variable x delete
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>This command assigns one or more strings to a variable name for
-evaluation later in the input script or during a simulation.</p>
-<p>Variables can thus be useful in several contexts.  A variable can be
+variable x delete 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>This command assigns one or more strings to a variable name for
+evaluation later in the input script or during a simulation.
+</P>
+<P>Variables can thus be useful in several contexts.  A variable can be
 defined and then referenced elsewhere in an input script to become
 part of a new input command.  For variable styles that store multiple
-strings, the <a class="reference internal" href="next.html"><em>next</em></a> command can be used to increment which
-string is assigned to the variable.  Variables of style <em>equal</em> store
+strings, the <A HREF = "next.html">next</A> command can be used to increment which
+string is assigned to the variable.  Variables of style <I>equal</I> store
 a formula which when evaluated produces a single numeric value which
-can be output either directly (see the <a class="reference internal" href="print.html"><em>print</em></a>, <a class="reference internal" href="fix_print.html"><em>fix print</em></a>, and <a class="reference internal" href="run.html"><em>run every</em></a> commands) or as part
-of thermodynamic output (see the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a>
-command), or used as input to an averaging fix (see the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command).  Variables of style <em>atom</em> store
+can be output either directly (see the <A HREF = "print.html">print</A>, <A HREF = "fix_print.html">fix
+print</A>, and <A HREF = "run.html">run every</A> commands) or as part
+of thermodynamic output (see the <A HREF = "thermo_style.html">thermo_style</A>
+command), or used as input to an averaging fix (see the <A HREF = "fix_ave_time.html">fix
+ave/time</A> command).  Variables of style <I>atom</I> store
 a formula which when evaluated produces one numeric value per atom
-which can be output to a dump file (see the <a class="reference internal" href="dump.html"><em>dump custom</em></a>
-command) or used as input to an averaging fix (see the <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a> and <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>
-commands).  Variables of style <em>atomfile</em> can be used anywhere in an
+which can be output to a dump file (see the <A HREF = "dump.html">dump custom</A>
+command) or used as input to an averaging fix (see the <A HREF = "fix_ave_spatial.html">fix
+ave/spatial</A> and <A HREF = "fix_ave_atom.html">fix ave/atom</A>
+commands).  Variables of style <I>atomfile</I> can be used anywhere in an
 input script that atom-style variables are used; they get their
 per-atom values from a file rather than from a formula.  Variables can
 be hooked to Python functions using code you provide, so that the
-variable gets its value from the evaluation of the Python code.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">As discussed in <a class="reference internal" href="Section_commands.html#cmd-2"><span>Section 3.2</span></a>
-of the manual, an input script can use &#8220;immediate&#8221; variables, specified
+variable gets its value from the evaluation of the Python code.
+</P>
+<P>IMPORTANT NOTE: As discussed in <A HREF = "Section_commands.html#cmd_2">Section 3.2</A>
+of the manual, an input script can use "immediate" variables, specified
 as $(formula) with parenthesis, where the formula has the same syntax
 as equal-style variables described on this page.  This is a convenient
 way to evaluate a formula immediately without using the variable command
 to define a named variable and then evaluate that variable. See below
-for a more detailed discussion of this feature.</p>
-</div>
-<p>In the discussion that follows, the &#8220;name&#8221; of the variable is the
+for a more detailed discussion of this feature.
+</P>
+<P>In the discussion that follows, the "name" of the variable is the
 arbitrary string that is the 1st argument in the variable command.
 This name can only contain alphanumeric characters and underscores.
-The &#8220;string&#8221; is one or more of the subsequent arguments.  The &#8220;string&#8221;
+The "string" is one or more of the subsequent arguments.  The "string"
 can be simple text as in the 1st example above, it can contain other
 variables as in the 2nd example, or it can be a formula as in the 3rd
-example.  The &#8220;value&#8221; is the numeric quantity resulting from
+example.  The "value" is the numeric quantity resulting from
 evaluation of the string.  Note that the same string can generate
 different values when it is evaluated at different times during a
-simulation.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">When the input script line is encountered that defines
-a variable of style <em>equal</em> or <em>atom</em> or <em>python</em> that contains a
+simulation.
+</P>
+<P>IMPORTANT NOTE: When the input script line is encountered that defines
+a variable of style <I>equal</I> or <I>atom</I> or <I>python</I> that contains a
 formula or Python code, the formula is NOT immediately evaluated.
-It will be evaluated every time when the variable is <strong>used</strong> instead.
+It will be evaluated every time when the variable is <B>used</B> instead.
 If you simply want to evaluate a formula in place you can use as
-so-called. See the section below about &#8220;Immediate Evaluation
-of Variables&#8221; for more details on the topic.  This is also true of
-a <em>format</em> style variable since it evaluates another variable when
-it is invoked.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Variables of style <em>equal</em> and <em>atom</em> can be used as
+so-called. See the section below about "Immediate Evaluation
+of Variables" for more details on the topic.  This is also true of
+a <I>format</I> style variable since it evaluates another variable when
+it is invoked.
+</P>
+<P>IMPORTANT NOTE: Variables of style <I>equal</I> and <I>atom</I> can be used as
 inputs to various other LAMMPS commands which evaluate their formulas
-as needed, e.g. at different timesteps during a <a class="reference internal" href="run.html"><em>run</em></a>.
-Variables of style <em>python</em> can be used in place of an equal-style
+as needed, e.g. at different timesteps during a <A HREF = "run.html">run</A>.
+Variables of style <I>python</I> can be used in place of an equal-style
 variable so long as the associated Python function, as defined by the
-<a class="reference internal" href="python.html"><em>python</em></a> command, returns a numeric value.  Thus any
+<A HREF = "python.html">python</A> command, returns a numeric value.  Thus any
 command that states it can use an equal-style variable as an argument,
 can also use such a python-style variable.  This means that when the
 LAMMPS command evaluates the variable, the Python function will be
-executed.</p>
-</div>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">When a variable command is encountered in the input
+executed.
+</P>
+<P>IMPORTANT NOTE: When a variable command is encountered in the input
 script and the variable name has already been specified, the command
 is ignored.  This means variables can NOT be re-defined in an input
 script (with two exceptions, read further).  This is to allow an input
 script to be processed multiple times without resetting the variables;
-see the <a class="reference internal" href="jump.html"><em>jump</em></a> or <a class="reference internal" href="include.html"><em>include</em></a> commands.  It also
-means that using the <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>
+see the <A HREF = "jump.html">jump</A> or <A HREF = "include.html">include</A> commands.  It also
+means that using the <A HREF = "Section_start.html#start_7">command-line switch</A>
 -var will override a corresponding index variable setting in the input
-script.</p>
-</div>
-<p>There are two exceptions to this rule.  First, variables of style
-<em>string</em>, <em>getenv</em>, <em>equal</em>, <em>atom</em>, and <em>python</em> ARE redefined each
+script.
+</P>
+<P>There are two exceptions to this rule.  First, variables of style
+<I>string</I>, <I>getenv</I>, <I>equal</I>, <I>atom</I>, and <I>python</I> ARE redefined each
 time the command is encountered.  This allows these style of variables
 to be redefined multiple times in an input script.  In a loop, this
-means the formula associated with an <em>equal</em> or <em>atom</em> style variable
+means the formula associated with an <I>equal</I> or <I>atom</I> style variable
 can change if it contains a substitution for another variable, e.g. $x
-or v_x.</p>
-<p>Second, as described below, if a variable is iterated on to the end of
-its list of strings via the <a class="reference internal" href="next.html"><em>next</em></a> command, it is removed
+or v_x.
+</P>
+<P>Second, as described below, if a variable is iterated on to the end of
+its list of strings via the <A HREF = "next.html">next</A> command, it is removed
 from the list of active variables, and is thus available to be
-re-defined in a subsequent variable command.  The <em>delete</em> style does
-the same thing.</p>
-<hr class="docutils" />
-<p><a class="reference internal" href="Section_commands.html#cmd-2"><span>This section</span></a> of the manual explains how
+re-defined in a subsequent variable command.  The <I>delete</I> style does
+the same thing.
+</P>
+<HR>
+
+<P><A HREF = "Section_commands.html#cmd_2">This section</A> of the manual explains how
 occurrences of a variable name in an input script line are replaced by
-the variable&#8217;s string.  The variable name can be referenced as $x if
-the name &#8220;x&#8221; is a single character, or as ${LoopVar} if the name
-&#8220;LoopVar&#8221; is one or more characters.</p>
-<p>As described below, for variable styles <em>index</em>, <em>loop</em>, <em>file</em>,
-<em>universe</em>, and <em>uloop</em>, which string is assigned to a variable can be
-incremented via the <a class="reference internal" href="next.html"><em>next</em></a> command.  When there are no more
+the variable's string.  The variable name can be referenced as $x if
+the name "x" is a single character, or as ${LoopVar} if the name
+"LoopVar" is one or more characters.
+</P>
+<P>As described below, for variable styles <I>index</I>, <I>loop</I>, <I>file</I>,
+<I>universe</I>, and <I>uloop</I>, which string is assigned to a variable can be
+incremented via the <A HREF = "next.html">next</A> command.  When there are no more
 strings to assign, the variable is exhausted and a flag is set that
-causes the next <a class="reference internal" href="jump.html"><em>jump</em></a> command encountered in the input
+causes the next <A HREF = "jump.html">jump</A> command encountered in the input
 script to be skipped.  This enables the construction of simple loops
-in the input script that are iterated over and then exited from.</p>
-<p>As explained above, an exhausted variable can be re-used in an input
-script.  The <em>delete</em> style also removes the variable, the same as if
+in the input script that are iterated over and then exited from.
+</P>
+<P>As explained above, an exhausted variable can be re-used in an input
+script.  The <I>delete</I> style also removes the variable, the same as if
 it were exhausted, allowing it to be redefined later in the input
 script or when the input script is looped over.  This can be useful
-when breaking out of a loop via the <a class="reference internal" href="if.html"><em>if</em></a> and <a class="reference internal" href="jump.html"><em>jump</em></a>
-commands before the variable would become exhausted.  For example,</p>
-<div class="highlight-python"><div class="highlight"><pre>label            loop
+when breaking out of a loop via the <A HREF = "if.html">if</A> and <A HREF = "jump.html">jump</A>
+commands before the variable would become exhausted.  For example,
+</P>
+<PRE>label	    loop
 variable    a loop 5
-print            &quot;A = $a&quot;
-if       &quot;$a &gt; 2&quot; then &quot;jump in.script break&quot;
-next     a
-jump     in.script loop
-label            break
-variable    a delete
-</pre></div>
-</div>
-<hr class="docutils" />
-<p>This section describes how all the various variable styles are defined
-and what they store.  Except for the <em>equal</em> and <em>atom</em> styles,
-which are explaine in the next section.</p>
-<p>Many of the styles store one or more strings.  Note that a single
+print	    "A = $a"
+if	    "$a > 2" then "jump in.script break"
+next	    a
+jump	    in.script loop
+label	    break
+variable    a delete 
+</PRE>
+<HR>
+
+<P>This section describes how all the various variable styles are defined
+and what they store.  Except for the <I>equal</I> and <I>atom</I> styles,
+which are explaine in the next section.
+</P>
+<P>Many of the styles store one or more strings.  Note that a single
 string can contain spaces (multiple words), if it is enclosed in
 quotes in the variable command.  When the variable is substituted for
 in another input script command, its returned string will then be
-interpreted as multiple arguments in the expanded command.</p>
-<p>For the <em>index</em> style, one or more strings are specified.  Initially,
+interpreted as multiple arguments in the expanded command.
+</P>
+<P>For the <I>index</I> style, one or more strings are specified.  Initially,
 the 1st string is assigned to the variable.  Each time a
-<a class="reference internal" href="next.html"><em>next</em></a> command is used with the variable name, the next
+<A HREF = "next.html">next</A> command is used with the variable name, the next
 string is assigned.  All processors assign the same string to the
-variable.</p>
-<p><em>Index</em> style variables with a single string value can also be set by
-using the command-line switch -var; see <a class="reference internal" href="Section_start.html#start-7"><span>this section</span></a> for details.</p>
-<p>The <em>loop</em> style is identical to the <em>index</em> style except that the
+variable.
+</P>
+<P><I>Index</I> style variables with a single string value can also be set by
+using the command-line switch -var; see <A HREF = "Section_start.html#start_7">this
+section</A> for details.
+</P>
+<P>The <I>loop</I> style is identical to the <I>index</I> style except that the
 strings are the integers from 1 to N inclusive, if only one argument N
 is specified.  This allows generation of a long list of runs
 (e.g. 1000) without having to list N strings in the input script.
-Initially, the string &#8220;1&#8221; is assigned to the variable.  Each time a
-<a class="reference internal" href="next.html"><em>next</em></a> command is used with the variable name, the next
-string (&#8220;2&#8221;, &#8220;3&#8221;, etc) is assigned.  All processors assign the same
-string to the variable.  The <em>loop</em> style can also be specified with
+Initially, the string "1" is assigned to the variable.  Each time a
+<A HREF = "next.html">next</A> command is used with the variable name, the next
+string ("2", "3", etc) is assigned.  All processors assign the same
+string to the variable.  The <I>loop</I> style can also be specified with
 two arguments N1 and N2.  In this case the loop runs from N1 to N2
 inclusive, and the string N1 is initially assigned to the variable.
-N1 &lt;= N2 and N2 &gt;= 0 is required.</p>
-<p>For the <em>world</em> style, one or more strings are specified.  There must
-be one string for each processor partition or &#8220;world&#8221;.  See <a class="reference internal" href="Section_start.html#start-7"><span>this section</span></a> of the manual for information on
-running LAMMPS with multiple partitions via the &#8220;-partition&#8221;
+N1 <= N2 and N2 >= 0 is required.
+</P>
+<P>For the <I>world</I> style, one or more strings are specified.  There must
+be one string for each processor partition or "world".  See <A HREF = "Section_start.html#start_7">this
+section</A> of the manual for information on
+running LAMMPS with multiple partitions via the "-partition"
 command-line switch.  This variable command assigns one string to each
 world.  All processors in the world are assigned the same string.  The
-next command cannot be used with <em>equal</em> style variables, since there
+next command cannot be used with <I>equal</I> style variables, since there
 is only one value per world.  This style of variable is useful when
 you wish to run different simulations on different partitions, or when
 performing a parallel tempering simulation (see the
-<a class="reference internal" href="temper.html"><em>temper</em></a> command), to assign different temperatures to
-different partitions.</p>
-<p>For the <em>universe</em> style, one or more strings are specified.  There
+<A HREF = "temper.html">temper</A> command), to assign different temperatures to
+different partitions.
+</P>
+<P>For the <I>universe</I> style, one or more strings are specified.  There
 must be at least as many strings as there are processor partitions or
-&#8220;worlds&#8221;.  See <a class="reference internal" href="Section_start.html#start-7"><span>this page</span></a> for information
-on running LAMMPS with multiple partitions via the &#8220;-partition&#8221;
+"worlds".  See <A HREF = "Section_start.html#start_7">this page</A> for information
+on running LAMMPS with multiple partitions via the "-partition"
 command-line switch.  This variable command initially assigns one
-string to each world.  When a <a class="reference internal" href="next.html"><em>next</em></a> command is encountered
+string to each world.  When a <A HREF = "next.html">next</A> command is encountered
 using this variable, the first processor partition to encounter it, is
 assigned the next available string.  This continues until all the
 variable strings are consumed.  Thus, this command can be used to run
 50 simulations on 8 processor partitions.  The simulations will be run
 one after the other on whatever partition becomes available, until
-they are all finished.  <em>Universe</em> style variables are incremented
-using the files &#8220;tmp.lammps.variable&#8221; and &#8220;tmp.lammps.variable.lock&#8221;
-which you will see in your directory during such a LAMMPS run.</p>
-<p>The <em>uloop</em> style is identical to the <em>universe</em> style except that the
+they are all finished.  <I>Universe</I> style variables are incremented
+using the files "tmp.lammps.variable" and "tmp.lammps.variable.lock"
+which you will see in your directory during such a LAMMPS run.
+</P>
+<P>The <I>uloop</I> style is identical to the <I>universe</I> style except that the
 strings are the integers from 1 to N.  This allows generation of long
 list of runs (e.g. 1000) without having to list N strings in the input
-script.</p>
-<p>For the <em>string</em> style, a single string is assigned to the variable.
-The only difference between this and using the <em>index</em> style with a
-single string is that a variable with <em>string</em> style can be redefined.
+script.
+</P>
+<P>For the <I>string</I> style, a single string is assigned to the variable.
+The only difference between this and using the <I>index</I> style with a
+single string is that a variable with <I>string</I> style can be redefined.
 E.g. by another command later in the input script, or if the script is
-read again in a loop.</p>
-<p>For the <em>format</em> style, an equal-style variable is specified along
-with a C-style format string, e.g. &#8220;%f&#8221; or &#8220;%.10g&#8221;, which must be
+read again in a loop.
+</P>
+<P>For the <I>format</I> style, an equal-style variable is specified along
+with a C-style format string, e.g. "%f" or "%.10g", which must be
 appropriate for formatting a double-precision floating-point value.
 This allows an equal-style variable to be formatted specifically for
-output as a string, e.g. by the <a class="reference internal" href="print.html"><em>print</em></a> command, if the
-default format &#8220;%.15g&#8221; has too much precision.</p>
-<p>For the <em>getenv</em> style, a single string is assigned to the variable
+output as a string, e.g. by the <A HREF = "print.html">print</A> command, if the
+default format "%.15g" has too much precision.
+</P>
+<P>For the <I>getenv</I> style, a single string is assigned to the variable
 which should be the name of an environment variable.  When the
 variable is evaluated, it returns the value of the environment
 variable, or an empty string if it not defined.  This style of
 variable can be used to adapt the behavior of LAMMPS input scripts via
 environment variable settings, or to retrieve information that has
-been previously stored with the <a class="reference internal" href="shell.html"><em>shell putenv</em></a> command.
+been previously stored with the <A HREF = "shell.html">shell putenv</A> command.
 Note that because environment variable settings are stored by the
-operating systems, they persist beyond a <a class="reference internal" href="clear.html"><em>clear</em></a> command.</p>
-<p>For the <em>file</em> style, a filename is provided which contains a list of
+operating systems, they persist beyond a <A HREF = "clear.html">clear</A> command.
+</P>
+<P>For the <I>file</I> style, a filename is provided which contains a list of
 strings to assign to the variable, one per line.  The strings can be
 numeric values if desired.  See the discussion of the next() function
 below for equal-style variables, which will convert the string of a
-file-style variable into a numeric value in a formula.</p>
-<p>When a file-style variable is defined, the file is opened and the
+file-style variable into a numeric value in a formula.
+</P>
+<P>When a file-style variable is defined, the file is opened and the
 string on the first line is read and stored with the variable.  This
 means the variable can then be evaluated as many times as desired and
 will return that string.  There are two ways to cause the next string
-from the file to be read: use the <a class="reference internal" href="next.html"><em>next</em></a> command or the
+from the file to be read: use the <A HREF = "next.html">next</A> command or the
 next() function in an equal- or atom-style variable, as discussed
-below.</p>
-<p>The rules for formatting the file are as follows.  A comment character
-&#8220;#&#8221; can be used anywhere on a line; text starting with the comment
-character is stripped.  Blank lines are skipped.  The first &#8220;word&#8221; of
-a non-blank line, delimited by white space, is the &#8220;string&#8221; assigned
-to the variable.</p>
-<p>For the <em>atomfile</em> style, a filename is provided which contains one or
+below.
+</P>
+<P>The rules for formatting the file are as follows.  A comment character
+"#" can be used anywhere on a line; text starting with the comment
+character is stripped.  Blank lines are skipped.  The first "word" of
+a non-blank line, delimited by white space, is the "string" assigned
+to the variable.
+</P>
+<P>For the <I>atomfile</I> style, a filename is provided which contains one or
 more sets of values, to assign on a per-atom basis to the variable.
-The format of the file is described below.</p>
-<p>When an atomfile-style variable is defined, the file is opened and the
+The format of the file is described below.
+</P>
+<P>When an atomfile-style variable is defined, the file is opened and the
 first set of per-atom values are read and stored with the variable.
 This means the variable can then be evaluated as many times as desired
 and will return those values.  There are two ways to cause the next
 set of per-atom values from the file to be read: use the
-<a class="reference internal" href="next.html"><em>next</em></a> command or the next() function in an atom-style
-variable, as discussed below.</p>
-<p>The rules for formatting the file are as follows.  Each time a set of
+<A HREF = "next.html">next</A> command or the next() function in an atom-style
+variable, as discussed below.
+</P>
+<P>The rules for formatting the file are as follows.  Each time a set of
 per-atom values is read, a non-blank line is searched for in the file.
-A comment character &#8220;#&#8221; can be used anywhere on a line; text starting
+A comment character "#" can be used anywhere on a line; text starting
 with the comment character is stripped.  Blank lines are skipped.  The
-first &#8220;word&#8221; of a non-blank line, delimited by white space, is read as
+first "word" of a non-blank line, delimited by white space, is read as
 the count N of per-atom lines to immediately follow.  N can be be the
 total number of atoms in the system, or only a subset.  The next N
-lines have the following format</p>
-<div class="highlight-python"><div class="highlight"><pre>ID value
-</pre></div>
-</div>
-<p>where ID is an atom ID and value is the per-atom numeric value that
-will be assigned to that atom.  IDs can be listed in any order.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Every time a set of per-atom lines is read, the value
+lines have the following format
+</P>
+<PRE>ID value 
+</PRE>
+<P>where ID is an atom ID and value is the per-atom numeric value that
+will be assigned to that atom.  IDs can be listed in any order.
+</P>
+<P>IMPORTANT NOTE: Every time a set of per-atom lines is read, the value
 for all atoms is first set to 0.0.  Thus values for atoms whose ID
-does not appear in the set, will remain 0.0.</p>
-</div>
-<p>For the <em>python</em> style a Python function name is provided.  This needs
-to match a function name specified in a <a class="reference internal" href="python.html"><em>python</em></a> command
-which returns a value to this variable as defined by its <em>return</em>
-keyword.  For exampe these two commands would be self-consistent:</p>
-<div class="highlight-python"><div class="highlight"><pre>variable foo python myMultiply
-python myMultiply return v_foo format f file funcs.py
-</pre></div>
-</div>
-<p>The two commands can appear in either order so long as both are
-specified before the Python function is invoked for the first time.</p>
-<p>Each time the variable is evaluated, the associated Python function is
+does not appear in the set, will remain 0.0.
+</P>
+<P>For the <I>python</I> style a Python function name is provided.  This needs
+to match a function name specified in a <A HREF = "python.html">python</A> command
+which returns a value to this variable as defined by its <I>return</I>
+keyword.  For exampe these two commands would be self-consistent:
+</P>
+<PRE>variable foo python myMultiply
+python myMultiply return v_foo format f file funcs.py 
+</PRE>
+<P>The two commands can appear in either order so long as both are
+specified before the Python function is invoked for the first time.
+</P>
+<P>Each time the variable is evaluated, the associated Python function is
 invoked, and the value it returns is also returned by the variable.
 Since the Python function can use other LAMMPS variables as input, or
 query interal LAMMPS quantities to perform its computation, this means
-the variable can return a different value each time it is evaluated.</p>
-<p>The type of value stored in the variable is determined by the <em>format</em>
-keyword of the <a class="reference internal" href="python.html"><em>python</em></a> command.  It can be an integer
+the variable can return a different value each time it is evaluated.
+</P>
+<P>The type of value stored in the variable is determined by the <I>format</I>
+keyword of the <A HREF = "python.html">python</A> command.  It can be an integer
 (i), floating point (f), or string (s) value.  As mentioned above, if
 it is a numeric value (integer or floating point), then the
 python-style variable can be used in place of an equal-style variable
 anywhere in an input script, e.g. as an argument to another command
-that allows for equal-style variables.</p>
-<hr class="docutils" />
-<p>For the <em>equal</em> and <em>atom</em> styles, a single string is specified which
+that allows for equal-style variables.
+</P>
+<HR>
+
+<P>For the <I>equal</I> and <I>atom</I> styles, a single string is specified which
 represents a formula that will be evaluated afresh each time the
 variable is used.  If you want spaces in the string, enclose it in
 double quotes so the parser will treat it as a single argument.  For
-<em>equal</em> style variables the formula computes a scalar quantity, which
+<I>equal</I> style variables the formula computes a scalar quantity, which
 becomes the value of the variable whenever it is evaluated.  For
-<em>atom</em> style variables the formula computes one quantity for each
-atom whenever it is evaluated.</p>
-<p>Note that <em>equal</em> and <em>atom</em> variables can produce different values at
+<I>atom</I> style variables the formula computes one quantity for each
+atom whenever it is evaluated.
+</P>
+<P>Note that <I>equal</I> and <I>atom</I> variables can produce different values at
 different stages of the input script or at different times during a
-run.  For example, if an <em>equal</em> variable is used in a <a class="reference internal" href="fix_print.html"><em>fix print</em></a> command, different values could be printed each
+run.  For example, if an <I>equal</I> variable is used in a <A HREF = "fix_print.html">fix
+print</A> command, different values could be printed each
 timestep it was invoked.  If you want a variable to be evaluated
 immediately, so that the result is stored by the variable instead of
-the string, see the section below on &#8220;Immediate Evaluation of
-Variables&#8221;.</p>
-<p>The next command cannot be used with <em>equal</em> or <em>atom</em> style
-variables, since there is only one string.</p>
-<p>The formula for an <em>equal</em> or <em>atom</em> variable can contain a variety
+the string, see the section below on "Immediate Evaluation of
+Variables".
+</P>
+<P>The next command cannot be used with <I>equal</I> or <I>atom</I> style
+variables, since there is only one string.
+</P>
+<P>The formula for an <I>equal</I> or <I>atom</I> variable can contain a variety
 of quantities.  The syntax for each kind of quantity is simple, but
 multiple quantities can be nested and combined in various ways to
 build up formulas of arbitrary complexity.  For example, this is a
-valid (though strange) variable formula:</p>
-<div class="highlight-python"><div class="highlight"><pre>variable x equal &quot;pe + c_MyTemp / vol^(1/3)&quot;
-</pre></div>
-</div>
-<p>Specifically, an formula can contain numbers, thermo keywords, math
+valid (though strange) variable formula:
+</P>
+<PRE>variable x equal "pe + c_MyTemp / vol^(1/3)" 
+</PRE>
+<P>Specifically, an formula can contain numbers, thermo keywords, math
 operators, math functions, group functions, region functions, atom
 values, atom vectors, compute references, fix references, and
-references to other variables.</p>
-<hr class="docutils" />
-<p>Most of the formula elements produce a scalar value.  A few produce a
+references to other variables.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >Number</TD><TD > 0.2, 100, 1.0e20, -15.4, etc</TD></TR>
+<TR><TD >Constant</TD><TD > PI</TD></TR>
+<TR><TD >Thermo keywords</TD><TD > vol, pe, ebond, etc</TD></TR>
+<TR><TD >Math operators</TD><TD > (), -x, x+y, x-y, x*y, x/y, x^y, x%y, </TD></TR>
+<TR><TD >Math operators</TD><TD > (), -x, x+y, x-y, x*y, x/y, x^y, x%y, x == y, x != y, x &lt y, x &lt= y, x &gt y, x &gt= y, x && y, x || y, !x</TD></TR>
+<TR><TD >Math functions</TD><TD > sqrt(x), exp(x), ln(x), log(x), abs(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x), random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x), ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z), stride(x,y,z), stride2(x,y,z,a,b,c), vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z)</TD></TR>
+<TR><TD >Group functions</TD><TD > count(ID), mass(ID), charge(ID), xcm(ID,dim),                  vcm(ID,dim), fcm(ID,dim), bound(ID,dir), 		 gyration(ID), ke(ID), angmom(ID,dim), torque(ID,dim), 		 inertia(ID,dimdim), omega(ID,dim)</TD></TR>
+<TR><TD >Region functions</TD><TD > count(ID,IDR), mass(ID,IDR), charge(ID,IDR), 		  xcm(ID,dim,IDR), vcm(ID,dim,IDR), fcm(ID,dim,IDR), 		  bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR), 		  angmom(ID,dim,IDR), torque(ID,dim,IDR),                   inertia(ID,dimdim,IDR), omega(ID,dim,IDR)</TD></TR>
+<TR><TD >Special functions</TD><TD > sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x)</TD></TR>
+<TR><TD >Atom values</TD><TD > id[i], mass[i], type[i], mol[i], x[i], y[i], z[i],              vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i]</TD></TR>
+<TR><TD >Atom vectors</TD><TD > id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q</TD></TR>
+<TR><TD >Compute references</TD><TD > c_ID, c_ID[i], c_ID[i][j]</TD></TR>
+<TR><TD >Fix references</TD><TD > f_ID, f_ID[i], f_ID[i][j]</TD></TR>
+<TR><TD >Other variables</TD><TD > v_name, v_name[i] 
+</TD></TR></TABLE></DIV>
+
+<HR>
+
+<P>Most of the formula elements produce a scalar value.  A few produce a
 per-atom vector of values.  These are the atom vectors, compute
 references that represent a per-atom vector, fix references that
 represent a per-atom vector, and variables that are atom-style
 variables.  Math functions that operate on scalar values produce a
 scalar value; math function that operate on per-atom vectors do so
-element-by-element and produce a per-atom vector.</p>
-<p>A formula for equal-style variables cannot use any formula element
+element-by-element and produce a per-atom vector.
+</P>
+<P>A formula for equal-style variables cannot use any formula element
 that produces a per-atom vector.  A formula for an atom-style variable
 can use formula elements that produce either a scalar value or a
 per-atom vector.  Atom-style variables are evaluated by other commands
-that define a <a class="reference internal" href="group.html"><em>group</em></a> on which they operate, e.g. a
-<a class="reference internal" href="dump.html"><em>dump</em></a> or <a class="reference internal" href="compute.html"><em>compute</em></a> or <a class="reference internal" href="fix.html"><em>fix</em></a> command.
+that define a <A HREF = "group.html">group</A> on which they operate, e.g. a
+<A HREF = "dump.html">dump</A> or <A HREF = "compute.html">compute</A> or <A HREF = "fix.html">fix</A> command.
 When they invoke the atom-style variable, only atoms in the group are
 inlcuded in the formula evaluation.  The variable evaluates to 0.0 for
-atoms not in the group.</p>
-<p>The thermo keywords allowed in a formula are those defined by the
-<a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command.  Thermo keywords that
-require a <a class="reference internal" href="compute.html"><em>compute</em></a> to calculate their values such as
-&#8220;temp&#8221; or &#8220;press&#8221;, use computes stored and invoked by the
-<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command.  This means that you can
+atoms not in the group.
+</P>
+<P>The thermo keywords allowed in a formula are those defined by the
+<A HREF = "thermo_style.html">thermo_style custom</A> command.  Thermo keywords that
+require a <A HREF = "compute.html">compute</A> to calculate their values such as
+"temp" or "press", use computes stored and invoked by the
+<A HREF = "thermo_style.html">thermo_style</A> command.  This means that you can
 only use those keywords in a variable if the style you are using with
 the thermo_style command (and the thermo keywords associated with that
 style) also define and use the needed compute.  Note that some thermo
@@ -537,63 +469,69 @@ keywords use a compute indirectly to calculate their value (e.g. the
 enthalpy keyword uses temp, pe, and pressure).  If a variable is
 evaluated directly in an input script (not during a run), then the
 values accessed by the thermo keyword must be current.  See the
-discussion below about &#8220;Variable Accuracy&#8221;.</p>
-<hr class="docutils" />
-<div class="section" id="math-operators">
-<h3>Math Operators<a class="headerlink" href="#math-operators" title="Permalink to this headline">¶</a></h3>
-<p>Math operators are written in the usual way, where the &#8220;x&#8221; and &#8220;y&#8221; in
+discussion below about "Variable Accuracy".
+</P>
+<HR>
+
+<H4>Math Operators 
+</H4>
+<P>Math operators are written in the usual way, where the "x" and "y" in
 the examples can themselves be arbitrarily complex formulas, as in the
-examples above.  In this syntax, &#8220;x&#8221; and &#8220;y&#8221; can be scalar values or
-per-atom vectors.  For example, &#8220;ke/natoms&#8221; is the division of two
-scalars, where &#8220;vy+vz&#8221; is the element-by-element sum of two per-atom
-vectors of y and z velocities.</p>
-<p>Operators are evaluated left to right and have the usual C-style
-precedence: unary minus and unary logical NOT operator &#8221;!&#8221; have the
-highest precedence, exponentiation &#8220;^&#8221; is next; multiplication and
-division and the modulo operator &#8220;%&#8221; are next; addition and
-subtraction are next; the 4 relational operators &#8220;&lt;&#8221;, &#8220;&lt;=&#8221;, &#8220;&gt;&#8221;, and
-&#8220;&gt;=&#8221; are next; the two remaining relational operators &#8220;==&#8221; and &#8221;!=&#8221;
-are next; then the logical AND operator &#8220;&amp;&amp;&#8221;; and finally the logical
-OR operator &#8220;||&#8221; has the lowest precedence.  Parenthesis can be used
+examples above.  In this syntax, "x" and "y" can be scalar values or
+per-atom vectors.  For example, "ke/natoms" is the division of two
+scalars, where "vy+vz" is the element-by-element sum of two per-atom
+vectors of y and z velocities.
+</P>
+<P>Operators are evaluated left to right and have the usual C-style
+precedence: unary minus and unary logical NOT operator "!" have the
+highest precedence, exponentiation "^" is next; multiplication and
+division and the modulo operator "%" are next; addition and
+subtraction are next; the 4 relational operators "<", "<=", ">", and
+">=" are next; the two remaining relational operators "==" and "!="
+are next; then the logical AND operator "&&"; and finally the logical
+OR operator "||" has the lowest precedence.  Parenthesis can be used
 to group one or more portions of a formula and/or enforce a different
-order of evaluation than what would occur with the default precedence.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Because a unary minus is higher precedence than
-exponentiation, the formula &#8220;-2^2&#8221; will evaluate to 4, not -4.  This
+order of evaluation than what would occur with the default precedence.
+</P>
+<P>IMPORTANT NOTE: Because a unary minus is higher precedence than
+exponentiation, the formula "-2^2" will evaluate to 4, not -4.  This
 convention is compatible with some programming languages, but not
 others.  As mentioned, this behavior can be easily overridden with
-parenthesis; the formula &#8220;-(2^2)&#8221; will evaluate to -4.</p>
-</div>
-<p>The 6 relational operators return either a 1.0 or 0.0 depending on
+parenthesis; the formula "-(2^2)" will evaluate to -4.
+</P>
+<P>The 6 relational operators return either a 1.0 or 0.0 depending on
 whether the relationship between x and y is TRUE or FALSE.  For
-example the expression x&lt;10.0 in an atom-style variable formula will
+example the expression x<10.0 in an atom-style variable formula will
 return 1.0 for all atoms whose x-coordinate is less than 10.0, and 0.0
 for the others.  The logical AND operator will return 1.0 if both its
 arguments are non-zero, else it returns 0.0.  The logical OR operator
 will return 1.0 if either of its arguments is non-zero, else it
 returns 0.0.  The logical NOT operator returns 1.0 if its argument is
-0.0, else it returns 0.0.</p>
-<p>These relational and logical operators can be used as a masking or
+0.0, else it returns 0.0.
+</P>
+<P>These relational and logical operators can be used as a masking or
 selection operation in a formula.  For example, the number of atoms
 whose properties satifsy one or more criteria could be calculated by
 taking the returned per-atom vector of ones and zeroes and passing it
-to the <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> command.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="math-functions">
-<h3>Math Functions<a class="headerlink" href="#math-functions" title="Permalink to this headline">¶</a></h3>
-<p>Math functions are specified as keywords followed by one or more
-parenthesized arguments &#8220;x&#8221;, &#8220;y&#8221;, &#8220;z&#8221;, each of which can themselves be
+to the <A HREF = "compute_reduce.html">compute reduce</A> command.
+</P>
+<HR>
+
+<H4>Math Functions 
+</H4>
+<P>Math functions are specified as keywords followed by one or more
+parenthesized arguments "x", "y", "z", each of which can themselves be
 arbitrarily complex formulas.  In this syntax, the arguments can
 represent scalar values or per-atom vectors.  In the latter case, the
 math operation is performed on each element of the vector.  For
-example, &#8220;sqrt(natoms)&#8221; is the sqrt() of a scalar, where &#8220;sqrt(y*z)&#8221;
+example, "sqrt(natoms)" is the sqrt() of a scalar, where "sqrt(y*z)"
 yields a per-atom vector with each element being the sqrt() of the
-product of one atom&#8217;s y and z coordinates.</p>
-<p>Most of the math functions perform obvious operations.  The ln() is
-the natural log; log() is the base 10 log.</p>
-<p>The random(x,y,z) function takes 3 arguments: x = lo, y = hi, and z =
+product of one atom's y and z coordinates.
+</P>
+<P>Most of the math functions perform obvious operations.  The ln() is
+the natural log; log() is the base 10 log. 
+</P>
+<P>The random(x,y,z) function takes 3 arguments: x = lo, y = hi, and z =
 seed.  It generates a uniform random number between lo and hi.  The
 normal(x,y,z) function also takes 3 arguments: x = mu, y = sigma, and
 z = seed.  It generates a Gaussian variate centered on mu with
@@ -603,136 +541,144 @@ equal-style variables, every processor uses the same seed so that they
 each generate the same sequence of random numbers.  For atom-style
 variables, a unique seed is created for each processor, based on the
 specified seed.  This effectively generates a different random number
-for each atom being looped over in the atom-style variable.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Internally, there is just one random number generator
+for each atom being looped over in the atom-style variable.
+</P>
+<P>IMPORTANT NOTE: Internally, there is just one random number generator
 for all equal-style variables and one for all atom-style variables.
 If you define multiple variables (of each style) which use the
 random() or normal() math functions, then the internal random number
 generators will only be initialized once, which means only one of the
 specified seeds will determine the sequence of generated random
-numbers.</p>
-</div>
-<p>The ceil(), floor(), and round() functions are those in the C math
+numbers.
+</P>
+<P>The ceil(), floor(), and round() functions are those in the C math
 library.  Ceil() is the smallest integer not less than its argument.
 Floor() if the largest integer not greater than its argument.  Round()
-is the nearest integer to its argument.</p>
-<p>The ramp(x,y) function uses the current timestep to generate a value
+is the nearest integer to its argument.
+</P>
+<P>The ramp(x,y) function uses the current timestep to generate a value
 linearly intepolated between the specified x,y values over the course
-of a run, according to this formula:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">value</span> <span class="o">=</span> <span class="n">x</span> <span class="o">+</span> <span class="p">(</span><span class="n">y</span><span class="o">-</span><span class="n">x</span><span class="p">)</span> <span class="o">*</span> <span class="p">(</span><span class="n">timestep</span><span class="o">-</span><span class="n">startstep</span><span class="p">)</span> <span class="o">/</span> <span class="p">(</span><span class="n">stopstep</span><span class="o">-</span><span class="n">startstep</span><span class="p">)</span>
-</pre></div>
-</div>
-<p>The run begins on startstep and ends on stopstep.  Startstep and
-stopstep can span multiple runs, using the <em>start</em> and <em>stop</em> keywords
-of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the <a class="reference internal" href="run.html"><em>run</em></a> command for
-details of how to do this.</p>
-<p>The stagger(x,y) function uses the current timestep to generate a new
-timestep.  X,y &gt; 0 and x &gt; y are required.  The generated timesteps
+of a run, according to this formula:
+</P>
+<PRE>value = x + (y-x) * (timestep-startstep) / (stopstep-startstep) 
+</PRE>
+<P>The run begins on startstep and ends on stopstep.  Startstep and
+stopstep can span multiple runs, using the <I>start</I> and <I>stop</I> keywords
+of the <A HREF = "run.html">run</A> command.  See the <A HREF = "run.html">run</A> command for
+details of how to do this.
+</P>
+<P>The stagger(x,y) function uses the current timestep to generate a new
+timestep.  X,y > 0 and x > y are required.  The generated timesteps
 increase in a staggered fashion, as the sequence
 x,x+y,2x,2x+y,3x,3x+y,etc.  For any current timestep, the next
 timestep in the sequence is returned.  Thus if stagger(1000,100) is
-used in a variable by the <a class="reference internal" href="dump_modify.html"><em>dump_modify every</em></a>
-command, it will generate the sequence of output timesteps:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="mi">100</span><span class="p">,</span><span class="mi">1000</span><span class="p">,</span><span class="mi">1100</span><span class="p">,</span><span class="mi">2000</span><span class="p">,</span><span class="mi">2100</span><span class="p">,</span><span class="mi">3000</span><span class="p">,</span><span class="n">etc</span>
-</pre></div>
-</div>
-<p>The logfreq(x,y,z) function uses the current timestep to generate a
-new timestep.  X,y,z &gt; 0 and y &lt; z are required.  The generated
+used in a variable by the <A HREF = "dump_modify.html">dump_modify every</A>
+command, it will generate the sequence of output timesteps:
+</P>
+<PRE>100,1000,1100,2000,2100,3000,etc 
+</PRE>
+<P>The logfreq(x,y,z) function uses the current timestep to generate a
+new timestep.  X,y,z > 0 and y < z are required.  The generated
 timesteps are on a base-z logarithmic scale, starting with x, and the
 y value is how many of the z-1 possible timesteps within one
 logarithmic interval are generated.  I.e. the timesteps follow the
 sequence x,2x,3x,...y*x,x*z,2x*z,3x*z,...y*x*z,x*z^2,2x*z^2,etc.  For
 any current timestep, the next timestep in the sequence is returned.
-Thus if logfreq(100,4,10) is used in a variable by the <a class="reference internal" href="dump_modify.html"><em>dump_modify every</em></a> command, it will generate this sequence of
-output timesteps:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="mi">100</span><span class="p">,</span><span class="mi">200</span><span class="p">,</span><span class="mi">300</span><span class="p">,</span><span class="mi">400</span><span class="p">,</span><span class="mi">1000</span><span class="p">,</span><span class="mi">2000</span><span class="p">,</span><span class="mi">3000</span><span class="p">,</span><span class="mi">4000</span><span class="p">,</span><span class="mi">10000</span><span class="p">,</span><span class="mi">20000</span><span class="p">,</span><span class="n">etc</span>
-</pre></div>
-</div>
-<p>The logfreq2(x,y,z) function is similar to logfreq, except a single
+Thus if logfreq(100,4,10) is used in a variable by the <A HREF = "dump_modify.html">dump_modify
+every</A> command, it will generate this sequence of
+output timesteps:
+</P>
+<PRE>100,200,300,400,1000,2000,3000,4000,10000,20000,etc 
+</PRE>
+<P>The logfreq2(x,y,z) function is similar to logfreq, except a single
 logarithmic interval is divided into y equally-spaced timesteps and
-all of them are output.  Y &lt; z is not required.  Thus, if
-logfreq2(100,18,10) is used in a variable by the <a class="reference internal" href="dump_modify.html"><em>dump_modify every</em></a> command, then the interval between 100 and
+all of them are output.  Y < z is not required.  Thus, if
+logfreq2(100,18,10) is used in a variable by the <A HREF = "dump_modify.html">dump_modify
+every</A> command, then the interval between 100 and
 1000 is divided as 900/18 = 50 steps, and it will generate the
-sequence of output timesteps:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="mi">100</span><span class="p">,</span><span class="mi">150</span><span class="p">,</span><span class="mi">200</span><span class="p">,</span><span class="o">...</span><span class="mi">950</span><span class="p">,</span><span class="mi">1000</span><span class="p">,</span><span class="mi">1500</span><span class="p">,</span><span class="mi">2000</span><span class="p">,</span><span class="o">...</span><span class="mi">9500</span><span class="p">,</span><span class="mi">10000</span><span class="p">,</span><span class="mi">15000</span><span class="p">,</span><span class="n">etc</span>
-</pre></div>
-</div>
-<p>The stride(x,y,z) function uses the current timestep to generate a new
-timestep.  X,y &gt;= 0 and z &gt; 0 and x &lt;= y are required.  The generated
+sequence of output timesteps:
+</P>
+<PRE>100,150,200,...950,1000,1500,2000,...9500,10000,15000,etc 
+</PRE>
+<P>The stride(x,y,z) function uses the current timestep to generate a new
+timestep.  X,y >= 0 and z > 0 and x <= y are required.  The generated
 timesteps increase in increments of z, from x to y, i.e. it generates
 the sequece x,x+z,x+2z,...,y.  If y-x is not a multiple of z, then
 similar to the way a for loop operates, the last value will be one
 that does not exceed y.  For any current timestep, the next timestep
 in the sequence is returned.  Thus if stride(1000,2000,100) is used
-in a variable by the <a class="reference internal" href="dump_modify.html"><em>dump_modify every</em></a> command, it
-will generate the sequence of output timesteps:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="mi">1000</span><span class="p">,</span><span class="mi">1100</span><span class="p">,</span><span class="mi">1200</span><span class="p">,</span> <span class="o">...</span> <span class="p">,</span><span class="mi">1900</span><span class="p">,</span><span class="mi">2000</span>
-</pre></div>
-</div>
-<p>The stride2(x,y,z,a,b,c) function is similar to the stride() function
+in a variable by the <A HREF = "dump_modify.html">dump_modify every</A> command, it
+will generate the sequence of output timesteps:
+</P>
+<PRE>1000,1100,1200, ... ,1900,2000 
+</PRE>
+<P>The stride2(x,y,z,a,b,c) function is similar to the stride() function
 except it generates two sets of strided timesteps, one at a coarser
 level and one at a finer level.  Thus it is useful for debugging,
 e.g. to produce output every timestep at the point in simulation when
-a problem occurs.  X,y &gt;= 0 and z &gt; 0 and x &lt;= y are required, as are
-a,b &gt;= 0 and c &gt; 0 and a &lt; b.  Also, a &gt;= x and b &lt;= y are required so
+a problem occurs.  X,y >= 0 and z > 0 and x <= y are required, as are
+a,b >= 0 and c > 0 and a < b.  Also, a >= x and b <= y are required so
 that the second stride is inside the first.  The generated timesteps
 increase in increments of z, starting at x, until a is reached.  At
 that point the timestep increases in increments of c, from a to b,
 then after b, increments by z are resumed until y is reached.  For any
 current timestep, the next timestep in the sequence is returned.  Thus
 if stride(1000,2000,100,1350,1360,1) is used in a variable by the
-<a class="reference internal" href="dump_modify.html"><em>dump_modify every</em></a> command, it will generate the
-sequence of output timesteps:</p>
-<div class="highlight-python"><div class="highlight"><pre>1000,1100,1200,1300,1350,1351,1352, ... 1359,1360,1400,1500, ... ,2000
-</pre></div>
-</div>
-<p>The vdisplace(x,y) function takes 2 arguments: x = value0 and y =
+<A HREF = "dump_modify.html">dump_modify every</A> command, it will generate the
+sequence of output timesteps:
+</P>
+<PRE>1000,1100,1200,1300,1350,1351,1352, ... 1359,1360,1400,1500, ... ,2000 
+</PRE>
+<P>The vdisplace(x,y) function takes 2 arguments: x = value0 and y =
 velocity, and uses the elapsed time to change the value by a linear
 displacement due to the applied velocity over the course of a run,
-according to this formula:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">value</span> <span class="o">=</span> <span class="n">value0</span> <span class="o">+</span> <span class="n">velocity</span><span class="o">*</span><span class="p">(</span><span class="n">timestep</span><span class="o">-</span><span class="n">startstep</span><span class="p">)</span><span class="o">*</span><span class="n">dt</span>
-</pre></div>
-</div>
-<p>where dt = the timestep size.</p>
-<p>The run begins on startstep.  Startstep can span multiple runs, using
-the <em>start</em> keyword of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
-<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.  Note that the
-<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> keyword elaplong =
-timestep-startstep.</p>
-<p>The swiggle(x,y,z) and cwiggle(x,y,z) functions each take 3 arguments:
+according to this formula:
+</P>
+<PRE>value = value0 + velocity*(timestep-startstep)*dt 
+</PRE>
+<P>where dt = the timestep size.
+</P>
+<P>The run begins on startstep.  Startstep can span multiple runs, using
+the <I>start</I> keyword of the <A HREF = "run.html">run</A> command.  See the
+<A HREF = "run.html">run</A> command for details of how to do this.  Note that the
+<A HREF = "thermo_style.html">thermo_style</A> keyword elaplong =
+timestep-startstep.
+</P>
+<P>The swiggle(x,y,z) and cwiggle(x,y,z) functions each take 3 arguments:
 x = value0, y = amplitude, z = period.  They use the elapsed time to
 oscillate the value by a sin() or cos() function over the course of a
-run, according to one of these formulas, where omega = 2 PI / period:</p>
-<div class="highlight-python"><div class="highlight"><pre><span class="n">value</span> <span class="o">=</span> <span class="n">value0</span> <span class="o">+</span> <span class="n">Amplitude</span> <span class="o">*</span> <span class="n">sin</span><span class="p">(</span><span class="n">omega</span><span class="o">*</span><span class="p">(</span><span class="n">timestep</span><span class="o">-</span><span class="n">startstep</span><span class="p">)</span><span class="o">*</span><span class="n">dt</span><span class="p">)</span>
-<span class="n">value</span> <span class="o">=</span> <span class="n">value0</span> <span class="o">+</span> <span class="n">Amplitude</span> <span class="o">*</span> <span class="p">(</span><span class="mi">1</span> <span class="o">-</span> <span class="n">cos</span><span class="p">(</span><span class="n">omega</span><span class="o">*</span><span class="p">(</span><span class="n">timestep</span><span class="o">-</span><span class="n">startstep</span><span class="p">)</span><span class="o">*</span><span class="n">dt</span><span class="p">))</span>
-</pre></div>
-</div>
-<p>where dt = the timestep size.</p>
-<p>The run begins on startstep.  Startstep can span multiple runs, using
-the <em>start</em> keyword of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
-<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.  Note that the
-<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> keyword elaplong =
-timestep-startstep.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="group-and-region-functions">
-<h3>Group and Region Functions<a class="headerlink" href="#group-and-region-functions" title="Permalink to this headline">¶</a></h3>
-<p>Group functions are specified as keywords followed by one or two
-parenthesized arguments.  The first argument <em>ID</em> is the group-ID.
-The <em>dim</em> argument, if it exists, is <em>x</em> or <em>y</em> or <em>z</em>.  The <em>dir</em>
-argument, if it exists, is <em>xmin</em>, <em>xmax</em>, <em>ymin</em>, <em>ymax</em>, <em>zmin</em>, or
-<em>zmax</em>.  The <em>dimdim</em> argument, if it exists, is <em>xx</em> or <em>yy</em> or <em>zz</em>
-or <em>xy</em> or <em>yz</em> or <em>xz</em>.</p>
-<p>The group function count() is the number of atoms in the group.  The
+run, according to one of these formulas, where omega = 2 PI / period:
+</P>
+<PRE>value = value0 + Amplitude * sin(omega*(timestep-startstep)*dt)
+value = value0 + Amplitude * (1 - cos(omega*(timestep-startstep)*dt)) 
+</PRE>
+<P>where dt = the timestep size.
+</P>
+<P>The run begins on startstep.  Startstep can span multiple runs, using
+the <I>start</I> keyword of the <A HREF = "run.html">run</A> command.  See the
+<A HREF = "run.html">run</A> command for details of how to do this.  Note that the
+<A HREF = "thermo_style.html">thermo_style</A> keyword elaplong =
+timestep-startstep.
+</P>
+<HR>
+
+<H4>Group and Region Functions 
+</H4>
+<P>Group functions are specified as keywords followed by one or two
+parenthesized arguments.  The first argument <I>ID</I> is the group-ID.
+The <I>dim</I> argument, if it exists, is <I>x</I> or <I>y</I> or <I>z</I>.  The <I>dir</I>
+argument, if it exists, is <I>xmin</I>, <I>xmax</I>, <I>ymin</I>, <I>ymax</I>, <I>zmin</I>, or
+<I>zmax</I>.  The <I>dimdim</I> argument, if it exists, is <I>xx</I> or <I>yy</I> or <I>zz</I>
+or <I>xy</I> or <I>yz</I> or <I>xz</I>.
+</P>
+<P>The group function count() is the number of atoms in the group.  The
 group functions mass() and charge() are the total mass and charge of
 the group.  Xcm() and vcm() return components of the position and
 velocity of the center of mass of the group.  Fcm() returns a
 component of the total force on the group of atoms.  Bound() returns
 the min/max of a particular coordinate for all atoms in the group.
 Gyration() computes the radius-of-gyration of the group of atoms.  See
-the <a class="reference internal" href="compute_gyration.html"><em>compute gyration</em></a> command for a definition
+the <A HREF = "compute_gyration.html">compute gyration</A> command for a definition
 of the formula.  Angmom() returns components of the angular momentum
 of the group of atoms around its center of mass.  Torque() returns
 components of the torque on the group of atoms around its center of
@@ -740,37 +686,43 @@ mass, based on current forces on the atoms.  Inertia() returns one of
 6 components of the symmetric inertia tensor of the group of atoms
 around its center of mass, ordered as Ixx,Iyy,Izz,Ixy,Iyz,Ixz.
 Omega() returns components of the angular velocity of the group of
-atoms around its center of mass.</p>
-<p>Region functions are specified exactly the same way as group functions
-except they take an extra final argument <em>IDR</em> which is the region ID.
+atoms around its center of mass.
+</P>
+<P>Region functions are specified exactly the same way as group functions
+except they take an extra final argument <I>IDR</I> which is the region ID.
 The function is computed for all atoms that are in both the group and
-the region.  If the group is &#8220;all&#8221;, then the only criteria for atom
-inclusion is that it be in the region.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="special-functions">
-<h3>Special Functions<a class="headerlink" href="#special-functions" title="Permalink to this headline">¶</a></h3>
-<p>Special functions take specific kinds of arguments, meaning their
-arguments cannot be formulas themselves.</p>
-<p>The sum(x), min(x), max(x), ave(x), trap(x), and slope(x) functions
-each take 1 argument which is of the form &#8220;c_ID&#8221; or &#8220;c_ID[N]&#8221; or
-&#8220;f_ID&#8221; or &#8220;f_ID[N]&#8221;.  The first two are computes and the second two
+the region.  If the group is "all", then the only criteria for atom
+inclusion is that it be in the region.
+</P>
+<HR>
+
+<H4>Special Functions 
+</H4>
+<P>Special functions take specific kinds of arguments, meaning their
+arguments cannot be formulas themselves.
+</P>
+<P>The sum(x), min(x), max(x), ave(x), trap(x), and slope(x) functions
+each take 1 argument which is of the form "c_ID" or "c_ID[N]" or
+"f_ID" or "f_ID[N]".  The first two are computes and the second two
 are fixes; the ID in the reference should be replaced by the ID of a
 compute or fix defined elsewhere in the input script.  The compute or
 fix must produce either a global vector or array.  If it produces a
-global vector, then the notation without &#8220;[N]&#8221; should be used.  If
-it produces a global array, then the notation with &#8220;[N]&#8221; should be
+global vector, then the notation without "[N]" should be used.  If
+it produces a global array, then the notation with "[N]" should be
 used, when N is an integer, to specify which column of the global
-array is being referenced.</p>
-<p>These functions operate on the global vector of inputs and reduce it
+array is being referenced.
+</P>
+<P>These functions operate on the global vector of inputs and reduce it
 to a single scalar value.  This is analagous to the operation of the
-<a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> command, which invokes the same
-functions on per-atom and local vectors.</p>
-<p>The sum() function calculates the sum of all the vector elements.  The
+<A HREF = "compute_reduce.html">compute reduce</A> command, which invokes the same
+functions on per-atom and local vectors.
+</P>
+<P>The sum() function calculates the sum of all the vector elements.  The
 min() and max() functions find the minimum and maximum element
 respectively.  The ave() function is the same as sum() except that it
-divides the result by the length of the vector.</p>
-<p>The trap() function is the same as sum() except the first and last
+divides the result by the length of the vector.
+</P>
+<P>The trap() function is the same as sum() except the first and last
 elements are multiplied by a weighting factor of 1/2 when performing
 the sum.  This effectively implements an integration via the
 trapezoidal rule on the global vector of data.  I.e. consider a set of
@@ -779,79 +731,94 @@ points, equally spaced by 1 in their x coordinate: (1,V1), (2,V2),
 length N.  The integral from 1 to N of these points is trap().  When
 appropriately normalized by the timestep size, this function is useful
 for calculating integrals of time-series data, like that generated by
-the <a class="reference internal" href="fix_ave_correlate.html"><em>fix ave/correlate</em></a> command.</p>
-<p>The slope() function uses linear regression to fit a line to the set
+the <A HREF = "fix_ave_correlate.html">fix ave/correlate</A> command.
+</P>
+<P>The slope() function uses linear regression to fit a line to the set
 of points, equally spaced by 1 in their x coordinate: (1,V1), (2,V2),
 ..., (N,VN), where the Vi are the values in the global vector of
 length N.  The returned value is the slope of the line.  If the line
-has a single point or is vertical, it returns 1.0e20.</p>
-<p>The gmask(x) function takes 1 argument which is a group ID.  It
+has a single point or is vertical, it returns 1.0e20.
+</P>
+<P>The gmask(x) function takes 1 argument which is a group ID.  It
 can only be used in atom-style variables.  It returns a 1 for
-atoms that are in the group, and a 0 for atoms that are not.</p>
-<p>The rmask(x) function takes 1 argument which is a region ID.  It can
+atoms that are in the group, and a 0 for atoms that are not.
+</P>
+<P>The rmask(x) function takes 1 argument which is a region ID.  It can
 only be used in atom-style variables.  It returns a 1 for atoms that
-are in the geometric region, and a 0 for atoms that are not.</p>
-<p>The grmask(x,y) function takes 2 arguments.  The first is a group ID,
+are in the geometric region, and a 0 for atoms that are not.
+</P>
+<P>The grmask(x,y) function takes 2 arguments.  The first is a group ID,
 and the second is a region ID.  It can only be used in atom-style
 variables.  It returns a 1 for atoms that are in both the group and
-region, and a 0 for atoms that are not in both.</p>
-<p>The next(x) function takes 1 argument which is a variable ID (not
-&#8220;v_foo&#8221;, just &#8220;foo&#8221;).  It must be for a file-style or atomfile-style
+region, and a 0 for atoms that are not in both.
+</P>
+<P>The next(x) function takes 1 argument which is a variable ID (not
+"v_foo", just "foo").  It must be for a file-style or atomfile-style
 variable.  Each time the next() function is invoked (i.e. each time
 the equal-style or atom-style variable is evaluated), the following
-steps occur.</p>
-<p>For file-style variables, the current string value stored by the
+steps occur.
+</P>
+<P>For file-style variables, the current string value stored by the
 file-style variable is converted to a numeric value and returned by
 the function.  And the next string value in the file is read and
 stored.  Note that if the line previously read from the file was not a
 numeric string, then it will typically evaluate to 0.0, which is
-likely not what you want.</p>
-<p>For atomfile-style variables, the current per-atom values stored by
+likely not what you want.
+</P>
+<P>For atomfile-style variables, the current per-atom values stored by
 the atomfile-style variable are returned by the function.  And the
-next set of per-atom values in the file is read and stored.</p>
-<p>Since file-style and atomfile-style variables read and store the first
+next set of per-atom values in the file is read and stored.
+</P>
+<P>Since file-style and atomfile-style variables read and store the first
 line of the file or first set of per-atoms values when they are
 defined in the input script, these are the value(s) that will be
 returned the first time the next() function is invoked.  If next() is
 invoked more times than there are lines or sets of lines in the file,
-the variable is deleted, similar to how the <a class="reference internal" href="next.html"><em>next</em></a> command
-operates.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="atom-values-and-vectors">
-<h3>Atom Values and Vectors<a class="headerlink" href="#atom-values-and-vectors" title="Permalink to this headline">¶</a></h3>
-<p>Atom values take an integer argument I from 1 to N, where I is the
+the variable is deleted, similar to how the <A HREF = "next.html">next</A> command
+operates.
+</P>
+<HR>
+
+<H4>Atom Values and Vectors 
+</H4>
+<P>Atom values take an integer argument I from 1 to N, where I is the
 atom-ID, e.g. x[243], which means use the x coordinate of the atom
 with ID = 243.  Or they can take a variable name, specified as v_name,
 where name is the name of the variable, like x[v_myIndex].  The
 variable can be of any style except atom or atom-file variables.  The
 variable is evaluated and the result is expected to be numeric and is
 cast to an integer (i.e. 3.4 becomes 3), to use an an index, which
-must be a value from 1 to N.  Note that a &#8220;formula&#8221; cannot be used as
+must be a value from 1 to N.  Note that a "formula" cannot be used as
 the argument between the brackets, e.g. x[243+10] or
 x[v_myIndex+1] are not allowed.  To do this a single variable can be
-defined that contains the needed formula.</p>
-<p>Note that the 0 &lt; atom-ID &lt;= N, where N is the largest atom ID
+defined that contains the needed formula.
+</P>
+<P>Note that the 0 < atom-ID <= N, where N is the largest atom ID
 in the system.  If an ID is specified for an atom that does not
-currently exist, then the generated value is 0.0.</p>
-<p>Atom vectors generate one value per atom, so that a reference like
-&#8220;vx&#8221; means the x-component of each atom&#8217;s velocity will be used when
-evaluating the variable.</p>
-<p>The meaning of the different atom values and vectors is mostly
+currently exist, then the generated value is 0.0.
+</P>
+<P>Atom vectors generate one value per atom, so that a reference like
+"vx" means the x-component of each atom's velocity will be used when
+evaluating the variable.
+</P>
+<P>The meaning of the different atom values and vectors is mostly
 self-explanatory.  Mol refers to the molecule ID of an atom, and is
-only defined if an <a class="reference internal" href="atom_style.html"><em>atom_style</em></a> is being used that
-defines molecule IDs.</p>
-<p>Note that many other atom attributes can be used as inputs to a
-variable by using the <a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a> command and then specifying
-a quantity from that compute.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="compute-references">
-<h3>Compute References<a class="headerlink" href="#compute-references" title="Permalink to this headline">¶</a></h3>
-<p>Compute references access quantities calculated by a
-<a class="reference internal" href="compute.html"><em>compute</em></a>.  The ID in the reference should be replaced by
+only defined if an <A HREF = "atom_style.html">atom_style</A> is being used that
+defines molecule IDs.
+</P>
+<P>Note that many other atom attributes can be used as inputs to a
+variable by using the <A HREF = "compute_property_atom.html">compute
+property/atom</A> command and then specifying
+a quantity from that compute.
+</P>
+<HR>
+
+<H4>Compute References 
+</H4>
+<P>Compute references access quantities calculated by a
+<A HREF = "compute.html">compute</A>.  The ID in the reference should be replaced by
 the ID of a compute defined elsewhere in the input script.  As
-discussed in the doc page for the <a class="reference internal" href="compute.html"><em>compute</em></a> command,
+discussed in the doc page for the <A HREF = "compute.html">compute</A> command,
 computes can produce global, per-atom, or local values.  Only global
 and per-atom values can be used in a variable.  Computes can also
 produce a scalar, vector, or array.  An equal-style variable can only
@@ -860,42 +827,35 @@ global or per-atom vector or array.  Atom-style variables can use the
 same scalar values.  They can also use per-atom vector values.  A
 vector value can be a per-atom vector itself, or a column of an
 per-atom array.  See the doc pages for individual computes to see what
-kind of values they produce.</p>
-<p>Examples of different kinds of compute references are as follows.
+kind of values they produce.
+</P>
+<P>Examples of different kinds of compute references are as follows.
 There is no ambiguity as to what a reference means, since computes
-only produce global or per-atom quantities, never both.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="10%" />
-<col width="90%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>c_ID</td>
-<td>global scalar, or per-atom vector</td>
-</tr>
-<tr class="row-even"><td>c_ID[I]</td>
-<td>Ith element of global vector, or atom I&#8217;s value in per-atom vector, or Ith column from per-atom array</td>
-</tr>
-<tr class="row-odd"><td>c_ID[I][J]</td>
-<td>I,J element of global array, or atom I&#8217;s Jth value in per-atom array</td>
-</tr>
-</tbody>
-</table>
-<p>For I and J, integers can be specified or a variable name, specified
+only produce global or per-atom quantities, never both.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >c_ID</TD><TD > global scalar, or per-atom vector</TD></TR>
+<TR><TD >c_ID[I]</TD><TD > Ith element of global vector, or atom I's value in per-atom vector, or Ith column from per-atom array</TD></TR>
+<TR><TD >c_ID[I][J]</TD><TD > I,J element of global array, or atom I's Jth value in per-atom array 
+</TD></TR></TABLE></DIV>
+
+<P>For I and J, integers can be specified or a variable name, specified
 as v_name, where name is the name of the variable.  The rules for this
-syntax are the same as for the &#8220;Atom Values and Vectors&#8221; discussion
-above.</p>
-<p>If a variable containing a compute is evaluated directly in an input
+syntax are the same as for the "Atom Values and Vectors" discussion
+above.
+</P>
+<P>If a variable containing a compute is evaluated directly in an input
 script (not during a run), then the values accessed by the compute
-must be current.  See the discussion below about &#8220;Variable Accuracy&#8221;.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="fix-references">
-<h3>Fix References<a class="headerlink" href="#fix-references" title="Permalink to this headline">¶</a></h3>
-<p>Fix references access quantities calculated by a <a class="reference internal" href="compute.html"><em>fix</em></a>.
+must be current.  See the discussion below about "Variable Accuracy".
+</P>
+<HR>
+
+<H4>Fix References 
+</H4>
+<P>Fix references access quantities calculated by a <A HREF = "compute.html">fix</A>.
 The ID in the reference should be replaced by the ID of a fix defined
 elsewhere in the input script.  As discussed in the doc page for the
-<a class="reference internal" href="fix.html"><em>fix</em></a> command, fixes can produce global, per-atom, or local
+<A HREF = "fix.html">fix</A> command, fixes can produce global, per-atom, or local
 values.  Only global and per-atom values can be used in a variable.
 Fixes can also produce a scalar, vector, or array.  An equal-style
 variable can only use scalar values, which means a global scalar, or
@@ -903,49 +863,44 @@ an element of a global or per-atom vector or array.  Atom-style
 variables can use the same scalar values.  They can also use per-atom
 vector values.  A vector value can be a per-atom vector itself, or a
 column of an per-atom array.  See the doc pages for individual fixes
-to see what kind of values they produce.</p>
-<p>The different kinds of fix references are exactly the same as the
-compute references listed in the above table, where &#8220;<a href="#id1"><span class="problematic" id="id2">c_</span></a>&#8221; is replaced
-by &#8220;<a href="#id3"><span class="problematic" id="id4">f_</span></a>&#8221;.  Again, there is no ambiguity as to what a reference means,
-since fixes only produce global or per-atom quantities, never both.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="10%" />
-<col width="90%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>f_ID</td>
-<td>global scalar, or per-atom vector</td>
-</tr>
-<tr class="row-even"><td>f_ID[I]</td>
-<td>Ith element of global vector, or atom I&#8217;s value in per-atom vector, or Ith column from per-atom array</td>
-</tr>
-<tr class="row-odd"><td>f_ID[I][J]</td>
-<td>I,J element of global array, or atom I&#8217;s Jth value in per-atom array</td>
-</tr>
-</tbody>
-</table>
-<p>For I and J, integers can be specified or a variable name, specified
+to see what kind of values they produce.
+</P>
+<P>The different kinds of fix references are exactly the same as the
+compute references listed in the above table, where "c_" is replaced
+by "f_".  Again, there is no ambiguity as to what a reference means,
+since fixes only produce global or per-atom quantities, never both.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >f_ID</TD><TD > global scalar, or per-atom vector</TD></TR>
+<TR><TD >f_ID[I]</TD><TD > Ith element of global vector, or atom I's value in per-atom vector, or Ith column from per-atom array</TD></TR>
+<TR><TD >f_ID[I][J]</TD><TD > I,J element of global array, or atom I's Jth value in per-atom array 
+</TD></TR></TABLE></DIV>
+
+<P>For I and J, integers can be specified or a variable name, specified
 as v_name, where name is the name of the variable.  The rules for this
-syntax are the same as for the &#8220;Atom Values and Vectors&#8221; discussion
-above.</p>
-<p>If a variable containing a fix is evaluated directly in an input
+syntax are the same as for the "Atom Values and Vectors" discussion
+above.
+</P>
+<P>If a variable containing a fix is evaluated directly in an input
 script (not during a run), then the values accessed by the fix should
-be current.  See the discussion below about &#8220;Variable Accuracy&#8221;.</p>
-<p>Note that some fixes only generate quantities on certain timesteps.
+be current.  See the discussion below about "Variable Accuracy".
+</P>
+<P>Note that some fixes only generate quantities on certain timesteps.
 If a variable attempts to access the fix on non-allowed timesteps, an
-error is generated.  For example, the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>
+error is generated.  For example, the <A HREF = "fix_ave_time.html">fix ave/time</A>
 command may only generate averaged quantities every 100 steps.  See
-the doc pages for individual fix commands for details.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="variable-references">
-<h3>Variable References<a class="headerlink" href="#variable-references" title="Permalink to this headline">¶</a></h3>
-<p>Variable references access quantities stored or calculated by other
+the doc pages for individual fix commands for details.
+</P>
+<HR>
+
+<H4>Variable References 
+</H4>
+<P>Variable references access quantities stored or calculated by other
 variables, which will cause those variables to be evaluated.  The name
 in the reference should be replaced by the name of a variable defined
-elsewhere in the input script.</p>
-<p>As discussed on this doc page, equal-style variables generate a global
+elsewhere in the input script. 
+</P>
+<P>As discussed on this doc page, equal-style variables generate a global
 scalar numeric value; atom-style and atomfile-style variables generate
 a per-atom vector of numeric values; all other variables store a
 string.  The formula for an equal-style variable can use any style of
@@ -955,279 +910,237 @@ string-storing variable is used, the string is converted to a numeric
 value.  Note that this will typically produce a 0.0 if the string is
 not a numeric string, which is likely not what you want.  The formula
 for an atom-style variable can use any style of variable, including
-other atom-style or atomfile-style variables.</p>
-<p>Examples of different kinds of variable references are as follows.
+other atom-style or atomfile-style variables.
+</P>
+<P>Examples of different kinds of variable references are as follows.
 There is no ambiguity as to what a reference means, since variables
-produce only a global scalar or a per-atom vector, never both.</p>
-<table border="1" class="docutils">
-<colgroup>
-<col width="24%" />
-<col width="76%" />
-</colgroup>
-<tbody valign="top">
-<tr class="row-odd"><td>v_name</td>
-<td>scalar, or per-atom vector</td>
-</tr>
-<tr class="row-even"><td>v_name[I]</td>
-<td>atom I&#8217;s value in per-atom vector</td>
-</tr>
-</tbody>
-</table>
-<p>For I, an integer can be specified or a variable name, specified as
+produce only a global scalar or a per-atom vector, never both.
+</P>
+<DIV ALIGN=center><TABLE  BORDER=1 >
+<TR><TD >v_name</TD><TD > scalar, or per-atom vector</TD></TR>
+<TR><TD >v_name[I]</TD><TD > atom I's value in per-atom vector 
+</TD></TR></TABLE></DIV>
+
+<P>For I, an integer can be specified or a variable name, specified as
 v_name, where name is the name of the variable.  The rules for this
-syntax are the same as for the &#8220;Atom Values and Vectors&#8221; discussion
-above.</p>
-<hr class="docutils" />
-<p><strong>Immediate Evaluation of Variables:</strong></p>
-<p>If you want an equal-style variable to be evaluated immediately, it
+syntax are the same as for the "Atom Values and Vectors" discussion
+above.
+</P>
+<HR>
+
+<P><B>Immediate Evaluation of Variables:</B>
+</P>
+<P>If you want an equal-style variable to be evaluated immediately, it
 may be the case that you do not need to define a variable at all.  See
-<a class="reference internal" href="Section_commands.html#cmd-2"><span>Section 3.2</span></a> of the manual, which
-describes the use of &#8220;immediate&#8221; variables in an input script,
+<A HREF = "Section_commands.html#cmd_2">Section 3.2</A> of the manual, which
+describes the use of "immediate" variables in an input script,
 specified as $(formula) with parenthesis, where the formula has the
 same syntax as equal-style variables described on this page.  This
 effectively evaluates a formula immediately without using the variable
-command to define a named variable.</p>
-<p>More generally, there is a difference between referencing a variable
-with a leading $ sign (e.g. $x or ${abc}) versus with a leading &#8220;<a href="#id5"><span class="problematic" id="id6">v_</span></a>&#8221;
+command to define a named variable.
+</P>
+<P>More generally, there is a difference between referencing a variable
+with a leading $ sign (e.g. $x or ${abc}) versus with a leading "v_"
 (e.g. v_x or v_abc).  The former can be used in any input script
 command, including a variable command.  The input script parser
 evaluates the reference variable immediately and substitutes its value
-into the command.  As explained in <span class="xref std std-ref">Section commands 3.2</span> for &#8220;Parsing rules&#8221;, you can also use
-un-named &#8220;immediate&#8221; variables for this purpose.  For example, a
+into the command.  As explained in <A HREF = "Section_commands.html#3_2">Section commands
+3.2</A> for "Parsing rules", you can also use
+un-named "immediate" variables for this purpose.  For example, a
 string like this $((xlo+xhi)/2+sqrt(v_area)) in an input script
 command evaluates the string between the parenthesis as an equal-style
-variable formula.</p>
-<p>Referencing a variable with a leading &#8220;<a href="#id7"><span class="problematic" id="id8">v_</span></a>&#8221; is an optional or required
-kind of argument for some commands (e.g. the <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a> or <a class="reference internal" href="dump.html"><em>dump custom</em></a> or
-<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> commands) if you wish it to evaluate
+variable formula.
+</P>
+<P>Referencing a variable with a leading "v_" is an optional or required
+kind of argument for some commands (e.g. the <A HREF = "fix_ave_spatial.html">fix
+ave/spatial</A> or <A HREF = "dump.html">dump custom</A> or
+<A HREF = "thermo_style.html">thermo_style</A> commands) if you wish it to evaluate
 a variable periodically during a run.  It can also be used in a
 variable formula if you wish to reference a second variable.  The
 second variable will be evaluated whenever the first variable is
-evaluated.</p>
-<p>As an example, suppose you use this command in your input script to
-define the variable &#8220;v&#8221; as</p>
-<div class="highlight-python"><div class="highlight"><pre>variable v equal vol
-</pre></div>
-</div>
-<p>before a run where the simulation box size changes.  You might think
-this will assign the initial volume to the variable &#8220;v&#8221;.  That is not
+evaluated.
+</P>
+<P>As an example, suppose you use this command in your input script to
+define the variable "v" as
+</P>
+<PRE>variable v equal vol 
+</PRE>
+<P>before a run where the simulation box size changes.  You might think
+this will assign the initial volume to the variable "v".  That is not
 the case.  Rather it assigns a formula which evaluates the volume
-(using the thermo_style keyword &#8220;vol&#8221;) to the variable &#8220;v&#8221;.  If you
-use the variable &#8220;v&#8221; in some other command like <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> then the current volume of the box will be
-evaluated continuously during the run.</p>
-<p>If you want to store the initial volume of the system, you can do it
-this way:</p>
-<div class="highlight-python"><div class="highlight"><pre>variable v equal vol
-variable v0 equal $v
-</pre></div>
-</div>
-<p>The second command will force &#8220;v&#8221; to be evaluated (yielding the
-initial volume) and assign that value to the variable &#8220;v0&#8221;.  Thus the
-command</p>
-<div class="highlight-python"><div class="highlight"><pre>thermo_style custom step v_v v_v0
-</pre></div>
-</div>
-<p>would print out both the current and initial volume periodically
-during the run.</p>
-<p>Note that it is a mistake to enclose a variable formula in double
-quotes if it contains variables preceeded by $ signs.  For example,</p>
-<div class="highlight-python"><div class="highlight"><pre>variable vratio equal &quot;${vfinal}/${v0}&quot;
-</pre></div>
-</div>
-<p>This is because the quotes prevent variable substitution (see <a class="reference internal" href="Section_commands.html#cmd-2"><span>this section</span></a> on parsing input script
-commands), and thus an error will occur when the formula for &#8220;vratio&#8221;
-is evaluated later.</p>
-<hr class="docutils" />
-<p><strong>Variable Accuracy:</strong></p>
-<p>Obviously, LAMMPS attempts to evaluate variables containing formulas
-(<em>equal</em> and <em>atom</em> style variables) accurately whenever the
+(using the thermo_style keyword "vol") to the variable "v".  If you
+use the variable "v" in some other command like <A HREF = "fix_ave_time.html">fix
+ave/time</A> then the current volume of the box will be
+evaluated continuously during the run.
+</P>
+<P>If you want to store the initial volume of the system, you can do it
+this way:
+</P>
+<PRE>variable v equal vol
+variable v0 equal $v 
+</PRE>
+<P>The second command will force "v" to be evaluated (yielding the
+initial volume) and assign that value to the variable "v0".  Thus the
+command
+</P>
+<PRE>thermo_style custom step v_v v_v0 
+</PRE>
+<P>would print out both the current and initial volume periodically
+during the run.
+</P>
+<P>Note that it is a mistake to enclose a variable formula in double
+quotes if it contains variables preceeded by $ signs.  For example,
+</P>
+<PRE>variable vratio equal "${vfinal}/${v0}" 
+</PRE>
+<P>This is because the quotes prevent variable substitution (see <A HREF = "Section_commands.html#cmd_2">this
+section</A> on parsing input script
+commands), and thus an error will occur when the formula for "vratio"
+is evaluated later.
+</P>
+<HR>
+
+<P><B>Variable Accuracy:</B>
+</P>
+<P>Obviously, LAMMPS attempts to evaluate variables containing formulas
+(<I>equal</I> and <I>atom</I> style variables) accurately whenever the
 evaluation is performed.  Depending on what is included in the
-formula, this may require invoking a <a class="reference internal" href="compute.html"><em>compute</em></a>, either
+formula, this may require invoking a <A HREF = "compute.html">compute</A>, either
 directly or indirectly via a thermo keyword, or accessing a value
 previously calculated by a compute, or accessing a value calculated
-and stored by a <a class="reference internal" href="fix.html"><em>fix</em></a>.  If the compute is one that calculates
+and stored by a <A HREF = "fix.html">fix</A>.  If the compute is one that calculates
 the pressure or energy of the system, then these quantities need to be
 tallied during the evaluation of the interatomic potentials (pair,
-bond, etc) on timesteps that the variable will need the values.</p>
-<p>LAMMPS keeps track of all of this during a <a class="reference internal" href="run.html"><em>run</em></a> or <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.  An error will be generated if you
+bond, etc) on timesteps that the variable will need the values.
+</P>
+<P>LAMMPS keeps track of all of this during a <A HREF = "run.html">run</A> or <A HREF = "minimize.html">energy
+minimization</A>.  An error will be generated if you
 attempt to evaluate a variable on timesteps when it cannot produce
-accurate values.  For example, if a <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command prints a variable which accesses
-values stored by a <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command and the
+accurate values.  For example, if a <A HREF = "thermo_style.html">thermo_style
+custom</A> command prints a variable which accesses
+values stored by a <A HREF = "fix_ave_time.html">fix ave/time</A> command and the
 timesteps on which thermo output is generated are not multiples of the
-averaging frequency used in the fix command, then an error will occur.</p>
-<p>An input script can also request variables be evaluated before or
+averaging frequency used in the fix command, then an error will occur.
+</P>
+<P>An input script can also request variables be evaluated before or
 after or in between runs, e.g. by including them in a
-<a class="reference internal" href="print.html"><em>print</em></a> command.  In this case, if a compute is needed to
+<A HREF = "print.html">print</A> command.  In this case, if a compute is needed to
 evaluate a variable (either directly or indirectly), LAMMPS will not
 invoke the compute, but it will use a value previously calculated by
 the compute, and can do this only if it was invoked on the current
 timestep.  Fixes will always provide a quantity needed by a variable,
 but the quantity may or may not be current.  This leads to one of
-three kinds of behavior:</p>
-<p>(1) The variable may be evaluated accurately.  If it contains
+three kinds of behavior:
+</P>
+<P>(1) The variable may be evaluated accurately.  If it contains
 references to a compute or fix, and these values were calculated on
 the last timestep of a preceeding run, then they will be accessed and
-used by the variable and the result will be accurate.</p>
-<p>(2) LAMMPS may not be able to evaluate the variable and will generate
+used by the variable and the result will be accurate.
+</P>
+<P>(2) LAMMPS may not be able to evaluate the variable and will generate
 an error message stating so.  For example, if the variable requires a
-quantity from a <a class="reference internal" href="compute.html"><em>compute</em></a> that has not been invoked on
+quantity from a <A HREF = "compute.html">compute</A> that has not been invoked on
 the current timestep, LAMMPS will generate an error.  This means, for
 example, that such a variable cannot be evaluated before the first run
 has occurred.  Likewise, in between runs, a variable containing a
 compute cannot be evaluated unless the compute was invoked on the last
-timestep of the preceding run, e.g. by thermodynamic output.</p>
-<p>One way to get around this problem is to perform a 0-timestep run
-before using the variable.  For example, these commands</p>
-<div class="highlight-python"><div class="highlight"><pre>variable t equal temp
-print &quot;Initial temperature = $t&quot;
-run 1000
-</pre></div>
-</div>
-<p>will generate an error if the run is the first run specified in the
-input script, because generating a value for the &#8220;t&#8221; variable requires
-a compute for calculating the temperature to be invoked.</p>
-<p>However, this sequence of commands would be fine:</p>
-<div class="highlight-python"><div class="highlight"><pre>run 0
+timestep of the preceding run, e.g. by thermodynamic output.
+</P>
+<P>One way to get around this problem is to perform a 0-timestep run
+before using the variable.  For example, these commands
+</P>
+<PRE>variable t equal temp
+print "Initial temperature = $t"
+run 1000 
+</PRE>
+<P>will generate an error if the run is the first run specified in the
+input script, because generating a value for the "t" variable requires
+a compute for calculating the temperature to be invoked.
+</P>
+<P>However, this sequence of commands would be fine:
+</P>
+<PRE>run 0
 variable t equal temp
-print &quot;Initial temperature = $t&quot;
-run 1000
-</pre></div>
-</div>
-<p>The 0-timestep run initializes and invokes various computes, including
+print "Initial temperature = $t"
+run 1000 
+</PRE>
+<P>The 0-timestep run initializes and invokes various computes, including
 the one for temperature, so that the value it stores is current and
-can be accessed by the variable &#8220;t&#8221; after the run has completed.  Note
+can be accessed by the variable "t" after the run has completed.  Note
 that a 0-timestep run does not alter the state of the system, so it
 does not change the input state for the 1000-timestep run that
 follows.  Also note that the 0-timestep run must actually use and
-invoke the compute in question (e.g. via <a class="reference internal" href="thermo_style.html"><em>thermo</em></a> or
-<a class="reference internal" href="dump.html"><em>dump</em></a> output) in order for it to enable the compute to be
+invoke the compute in question (e.g. via <A HREF = "thermo_style.html">thermo</A> or
+<A HREF = "dump.html">dump</A> output) in order for it to enable the compute to be
 used in a variable after the run.  Thus if you are trying to print a
 variable that uses a compute you have defined, you can insure it is
 invoked on the last timestep of the preceding run by including it in
-thermodynamic output.</p>
-<p>Unlike computes, <a class="reference internal" href="fix.html"><em>fixes</em></a> will never generate an error if
+thermodynamic output.
+</P>
+<P>Unlike computes, <A HREF = "fix.html">fixes</A> will never generate an error if
 their values are accessed by a variable in between runs.  They always
 return some value to the variable.  However, the value may not be what
 you expect if the fix has not yet calculated the quantity of interest
-or it is not current.  For example, the <a class="reference internal" href="fix_indent.html"><em>fix indent</em></a>
+or it is not current.  For example, the <A HREF = "fix_indent.html">fix indent</A>
 command stores the force on the indenter.  But this is not computed
 until a run is performed.  Thus if a variable attempts to print this
 value before the first run, zeroes will be output.  Again, performing
-a 0-timestep run before printing the variable has the desired effect.</p>
-<p>(3) The variable may be evaluated incorrectly and LAMMPS may have no
+a 0-timestep run before printing the variable has the desired effect.
+</P>
+<P>(3) The variable may be evaluated incorrectly and LAMMPS may have no
 way to detect this has occurred.  Consider the following sequence of
-commands:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff 1 1 1.0 1.0
+commands:
+</P>
+<PRE>pair_coeff 1 1 1.0 1.0
 run 1000
 pair_coeff 1 1 1.5 1.0
 variable e equal pe
-print &quot;Final potential energy = $e&quot;
-</pre></div>
-</div>
-<p>The first run is performed using one setting for the pairwise
-potential defined by the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> and
-<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> commands.  The potential energy is
-evaluated on the final timestep and stored by the <a class="reference internal" href="compute_pe.html"><em>compute pe</em></a> compute (this is done by the
-<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command).  Then a pair coefficient is
+print "Final potential energy = $e" 
+</PRE>
+<P>The first run is performed using one setting for the pairwise
+potential defined by the <A HREF = "pair_style.html">pair_style</A> and
+<A HREF = "pair_coeff.html">pair_coeff</A> commands.  The potential energy is
+evaluated on the final timestep and stored by the <A HREF = "compute_pe.html">compute
+pe</A> compute (this is done by the
+<A HREF = "thermo_style.html">thermo_style</A> command).  Then a pair coefficient is
 changed, altering the potential energy of the system.  When the
-potential energy is printed via the &#8220;e&#8221; variable, LAMMPS will use the
-potential energy value stored by the <a class="reference internal" href="compute_pe.html"><em>compute pe</em></a>
+potential energy is printed via the "e" variable, LAMMPS will use the
+potential energy value stored by the <A HREF = "compute_pe.html">compute pe</A>
 compute, thinking it is current.  There are many other commands which
 could alter the state of the system between runs, causing a variable
-to evaluate incorrectly.</p>
-<p>The solution to this issue is the same as for case (2) above, namely
+to evaluate incorrectly.
+</P>
+<P>The solution to this issue is the same as for case (2) above, namely
 perform a 0-timestep run before the variable is evaluated to insure
 the system is up-to-date.  For example, this sequence of commands
 would print a potential energy that reflected the changed pairwise
-coefficient:</p>
-<div class="highlight-python"><div class="highlight"><pre>pair_coeff 1 1 1.0 1.0
+coefficient:
+</P>
+<PRE>pair_coeff 1 1 1.0 1.0
 run 1000
 pair_coeff 1 1 1.5 1.0
 run 0
 variable e equal pe
-print &quot;Final potential energy = $e&quot;
-</pre></div>
-</div>
-</div>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>Indexing any formula element by global atom ID, such as an atom value,
+print "Final potential energy = $e" 
+</PRE>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>Indexing any formula element by global atom ID, such as an atom value,
 requires the atom style to use a global mapping in order to look up
 the vector indices.  By default, only atom styles with molecular
-information create global maps.  The <a class="reference internal" href="atom_modify.html"><em>atom_modify map</em></a> command can override the default.</p>
-<p>All <em>universe</em>- and <em>uloop</em>-style variables defined in an input script
-must have the same number of values.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="next.html"><em>next</em></a>, <a class="reference internal" href="jump.html"><em>jump</em></a>, <a class="reference internal" href="include.html"><em>include</em></a>,
-<a class="reference internal" href="temper.html"><em>temper</em></a>, <a class="reference internal" href="fix_print.html"><em>fix print</em></a>, <a class="reference internal" href="print.html"><em>print</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
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\ No newline at end of file
+information create global maps.  The <A HREF = "atom_modify.html">atom_modify
+map</A> command can override the default.
+</P>
+<P>All <I>universe</I>- and <I>uloop</I>-style variables defined in an input script
+must have the same number of values.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "next.html">next</A>, <A HREF = "jump.html">jump</A>, <A HREF = "include.html">include</A>,
+<A HREF = "temper.html">temper</A>, <A HREF = "fix_print.html">fix print</A>, <A HREF = "print.html">print</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>
diff --git a/doc/velocity.html b/doc/velocity.html
index aa82e906d3..5e06774da6 100644
--- a/doc/velocity.html
+++ b/doc/velocity.html
@@ -1,212 +1,100 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-            
-  <div class="section" id="velocity-command">
-<span id="index-0"></span><h1>velocity command<a class="headerlink" href="#velocity-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>velocity group-ID style args keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>group-ID = ID of group of atoms whose velocity will be changed</li>
-<li>style = <em>create</em> or <em>set</em> or <em>scale</em> or <em>ramp</em> or <em>zero</em></li>
-</ul>
-<pre class="literal-block">
-<em>create</em> args = temp seed
+
+
+<HR>
+
+<H3>velocity command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>velocity group-ID style args keyword value ... 
+</PRE>
+<UL><LI>group-ID = ID of group of atoms whose velocity will be changed 
+
+<LI>style = <I>create</I> or <I>set</I> or <I>scale</I> or <I>ramp</I> or <I>zero</I> 
+
+<PRE>  <I>create</I> args = temp seed
     temp = temperature value (temperature units)
     seed = random # seed (positive integer)
-  <em>set</em> args = vx vy vz
+  <I>set</I> args = vx vy vz
     vx,vy,vz = velocity value or NULL (velocity units)
     any of vx,vy,vz van be a variable (see below)
-  <em>scale</em> arg = temp
+  <I>scale</I> arg = temp
     temp = temperature value (temperature units)
-  <em>ramp</em> args = vdim vlo vhi dim clo chi
-    vdim = <em>vx</em> or <em>vy</em> or <em>vz</em>
+  <I>ramp</I> args = vdim vlo vhi dim clo chi
+    vdim = <I>vx</I> or <I>vy</I> or <I>vz</I>
     vlo,vhi = lower and upper velocity value (velocity units)
-    dim = <em>x</em> or <em>y</em> or <em>z</em>
+    dim = <I>x</I> or <I>y</I> or <I>z</I>
     clo,chi = lower and upper coordinate bound (distance units)
-  <em>zero</em> arg = <em>linear</em> or <em>angular</em>
-    <em>linear</em> = zero the linear momentum
-    <em>angular</em> = zero the angular momentum
-</pre>
-<ul class="simple">
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>dist</em> or <em>sum</em> or <em>mom</em> or <em>rot</em> or <em>temp</em> or <em>bias</em> or <em>loop</em> or <em>units</em></li>
-</ul>
-<pre class="literal-block">
-<em>dist</em> value = <em>uniform</em> or <em>gaussian</em>
-  <em>sum</em> value = <em>no</em> or <em>yes</em>
-  <em>mom</em> value = <em>no</em> or <em>yes</em>
-  <em>rot</em> value = <em>no</em> or <em>yes</em>
-  <em>temp</em> value = temperature compute ID
-  <em>bias</em> value = <em>no</em> or <em>yes</em>
-  <em>loop</em> value = <em>all</em> or <em>local</em> or <em>geom</em>
-  <em>rigid</em> value = fix-ID
+  <I>zero</I> arg = <I>linear</I> or <I>angular</I>
+    <I>linear</I> = zero the linear momentum
+    <I>angular</I> = zero the angular momentum 
+</PRE>
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>dist</I> or <I>sum</I> or <I>mom</I> or <I>rot</I> or <I>temp</I> or <I>bias</I> or <I>loop</I> or <I>units</I> 
+
+<PRE>  <I>dist</I> value = <I>uniform</I> or <I>gaussian</I>
+  <I>sum</I> value = <I>no</I> or <I>yes</I>
+  <I>mom</I> value = <I>no</I> or <I>yes</I> 
+  <I>rot</I> value = <I>no</I> or <I>yes</I> 
+  <I>temp</I> value = temperature compute ID
+  <I>bias</I> value = <I>no</I> or <I>yes</I> 
+  <I>loop</I> value = <I>all</I> or <I>local</I> or <I>geom</I>
+  <I>rigid</I> value = fix-ID
     fix-ID = ID of rigid body fix
-  <em>units</em> value = <em>box</em> or <em>lattice</em>
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>velocity all create 300.0 4928459 rot yes dist gaussian
+  <I>units</I> value = <I>box</I> or <I>lattice</I> 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>velocity all create 300.0 4928459 rot yes dist gaussian
 velocity border set NULL 4.0 v_vz sum yes units box
 velocity flow scale 300.0
 velocity flow ramp vx 0.0 5.0 y 5 25 temp mytemp
-velocity all zero linear
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Set or change the velocities of a group of atoms in one of several
+velocity all zero linear 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Set or change the velocities of a group of atoms in one of several
 styles.  For each style, there are required arguments and optional
 keyword/value parameters.  Not all options are used by each style.
-Each option has a default as listed below.</p>
-<p>The <em>create</em> style generates an ensemble of velocities using a random
-number generator with the specified seed as the specified temperature.</p>
-<p>The <em>set</em> style sets the velocities of all atoms in the group to the
+Each option has a default as listed below.
+</P>
+<P>The <I>create</I> style generates an ensemble of velocities using a random
+number generator with the specified seed as the specified temperature.
+</P>
+<P>The <I>set</I> style sets the velocities of all atoms in the group to the
 specified values.  If any component is specified as NULL, then it is
 not set.  Any of the vx,vy,vz velocity components can be specified as
-an equal-style or atom-style <a class="reference internal" href="variable.html"><em>variable</em></a>.  If the value
+an equal-style or atom-style <A HREF = "variable.html">variable</A>.  If the value
 is a variable, it should be specified as v_name, where name is the
 variable name.  In this case, the variable will be evaluated, and its
 value used to determine the velocity component.  Note that if a
 variable is used, the velocity it calculates must be in box units, not
-lattice units; see the discussion of the <em>units</em> keyword below.</p>
-<p>Equal-style variables can specify formulas with various mathematical
-functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
-keywords for the simulation box parameters or other parameters.</p>
-<p>Atom-style variables can specify the same formulas as equal-style
+lattice units; see the discussion of the <I>units</I> keyword below.
+</P>
+<P>Equal-style variables can specify formulas with various mathematical
+functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
+keywords for the simulation box parameters or other parameters.
+</P>
+<P>Atom-style variables can specify the same formulas as equal-style
 variables but can also include per-atom values, such as atom
 coordinates.  Thus it is easy to specify a spatially-dependent
-velocity field.</p>
-<p>The <em>scale</em> style computes the current temperature of the group of
-atoms and then rescales the velocities to the specified temperature.</p>
-<p>The <em>ramp</em> style is similar to that used by the <a class="reference internal" href="compute_temp_ramp.html"><em>compute temp/ramp</em></a> command.  Velocities ramped
+velocity field.
+</P>
+<P>The <I>scale</I> style computes the current temperature of the group of
+atoms and then rescales the velocities to the specified temperature.
+</P>
+<P>The <I>ramp</I> style is similar to that used by the <A HREF = "compute_temp_ramp.html">compute
+temp/ramp</A> command.  Velocities ramped
 uniformly from vlo to vhi are applied to dimension vx, or vy, or vz.
 The value assigned to a particular atom depends on its relative
 coordinate value (in dim) from clo to chi.  For the example above, an
@@ -214,206 +102,169 @@ atom with y-coordinate of 10 (1/4 of the way from 5 to 25), would be
 assigned a x-velocity of 1.25 (1/4 of the way from 0.0 to 5.0).  Atoms
 outside the coordinate bounds (less than 5 or greater than 25 in this
 case), are assigned velocities equal to vlo or vhi (0.0 or 5.0 in this
-case).</p>
-<p>The <em>zero</em> style adjusts the velocities of the group of atoms so that
+case).
+</P>
+<P>The <I>zero</I> style adjusts the velocities of the group of atoms so that
 the aggregate linear or angular momentum is zero.  No other changes
-are made to the velocities of the atoms.  If the <em>rigid</em> option is
+are made to the velocities of the atoms.  If the <I>rigid</I> option is
 specified (see below), then the zeroing is performed on individual
-rigid bodies, as defined by the <a class="reference internal" href="fix_rigid.html"><em>fix rigid or fix rigid/small</em></a> commands.  In other words, zero linear
+rigid bodies, as defined by the <A HREF = "fix_rigid.html">fix rigid or fix
+rigid/small</A> commands.  In other words, zero linear
 will set the linear momentum of each rigid body to zero, and zero
 angular will set the angular momentum of each rigid body to zero.
 This is done by adjusting the velocities of the atoms in each rigid
-body.</p>
-<p>All temperatures specified in the velocity command are in temperature
-units; see the <a class="reference internal" href="units.html"><em>units</em></a> command.  The units of velocities and
-coordinates depend on whether the <em>units</em> keyword is set to <em>box</em> or
-<em>lattice</em>, as discussed below.</p>
-<p>For all styles, no atoms are assigned z-component velocities if the
-simulation is 2d; see the <a class="reference internal" href="dimension.html"><em>dimension</em></a> command.</p>
-<hr class="docutils" />
-<p>The keyword/value options are used in the following ways by the
-various styles.</p>
-<p>The <em>dist</em> keyword is used by <em>create</em>.  The ensemble of generated
-velocities can be a <em>uniform</em> distribution from some minimum to
+body.
+</P>
+<P>All temperatures specified in the velocity command are in temperature
+units; see the <A HREF = "units.html">units</A> command.  The units of velocities and
+coordinates depend on whether the <I>units</I> keyword is set to <I>box</I> or
+<I>lattice</I>, as discussed below.
+</P>
+<P>For all styles, no atoms are assigned z-component velocities if the
+simulation is 2d; see the <A HREF = "dimension.html">dimension</A> command.
+</P>
+<HR>
+
+<P>The keyword/value options are used in the following ways by the
+various styles.
+</P>
+<P>The <I>dist</I> keyword is used by <I>create</I>.  The ensemble of generated
+velocities can be a <I>uniform</I> distribution from some minimum to
 maximum value, scaled to produce the requested temperature.  Or it can
-be a <em>gaussian</em> distribution with a mean of 0.0 and a sigma scaled to
-produce the requested temperature.</p>
-<p>The <em>sum</em> keyword is used by all styles, except <em>zero</em>.  The new
+be a <I>gaussian</I> distribution with a mean of 0.0 and a sigma scaled to
+produce the requested temperature.
+</P>
+<P>The <I>sum</I> keyword is used by all styles, except <I>zero</I>.  The new
 velocities will be added to the existing ones if sum = yes, or will
-replace them if sum = no.</p>
-<p>The <em>mom</em> and <em>rot</em> keywords are used by <em>create</em>.  If mom = yes, the
+replace them if sum = no.
+</P>
+<P>The <I>mom</I> and <I>rot</I> keywords are used by <I>create</I>.  If mom = yes, the
 linear momentum of the newly created ensemble of velocities is zeroed;
-if rot = yes, the angular momentum is zeroed.</p>
-<p><a href="#id1"><span class="problematic" id="id2">*</span></a>line</p>
-<p>If specified, the <em>temp</em> keyword is used by <em>create</em> and <em>scale</em> to
-specify a <a class="reference internal" href="compute.html"><em>compute</em></a> that calculates temperature in a
+if rot = yes, the angular momentum is zeroed.
+</P>
+<P>*line
+</P>
+<P>If specified, the <I>temp</I> keyword is used by <I>create</I> and <I>scale</I> to
+specify a <A HREF = "compute.html">compute</A> that calculates temperature in a
 desired way, e.g. by first subtracting out a velocity bias, as
-discussed in <a class="reference internal" href="Section_howto.html#howto-15"><span>Section howto 16</span></a> of the doc
-pages.  If this keyword is not specified, <em>create</em> and <em>scale</em>
+discussed in <A HREF = "Section_howto.html#howto_15">Section howto 16</A> of the doc
+pages.  If this keyword is not specified, <I>create</I> and <I>scale</I>
 calculate temperature using a compute that is defined internally as
-follows:</p>
-<div class="highlight-python"><div class="highlight"><pre>compute velocity_temp group-ID temp
-</pre></div>
-</div>
-<p>where group-ID is the same ID used in the velocity command. i.e. the
+follows:
+</P>
+<PRE>compute velocity_temp group-ID temp 
+</PRE>
+<P>where group-ID is the same ID used in the velocity command. i.e. the
 group of atoms whose velocity is being altered.  This compute is
-deleted when the velocity command is finished.  See the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> command for details.  If the calculated
+deleted when the velocity command is finished.  See the <A HREF = "compute_temp.html">compute
+temp</A> command for details.  If the calculated
 temperature should have degrees-of-freedom removed due to fix
 constraints (e.g. SHAKE or rigid-body constraints), then the
 appropriate fix command must be specified before the velocity command
-is issued.</p>
-<p>The <em>bias</em> keyword with a <em>yes</em> setting is used by <em>create</em> and
-<em>scale</em>, but only if the <em>temp</em> keyword is also used to specify a
-<a class="reference internal" href="compute.html"><em>compute</em></a> that calculates temperature in a desired way.
+is issued.
+</P>
+<P>The <I>bias</I> keyword with a <I>yes</I> setting is used by <I>create</I> and
+<I>scale</I>, but only if the <I>temp</I> keyword is also used to specify a
+<A HREF = "compute.html">compute</A> that calculates temperature in a desired way.
 If the temperature compute also calculates a velocity bias, the the
-bias is subtracted from atom velocities before the <em>create</em> and
-<em>scale</em> operations are performed.  After the operations, the bias is
-added back to the atom velocities.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section howto 16</span></a> of the doc pages for more discussion
+bias is subtracted from atom velocities before the <I>create</I> and
+<I>scale</I> operations are performed.  After the operations, the bias is
+added back to the atom velocities.  See <A HREF = "Section_howto.html#howto_15">Section howto
+16</A> of the doc pages for more discussion
 of temperature computes with biases.  Note that the velocity bias is
 only applied to atoms in the temperature compute specified with the
-<em>temp</em> keyword.</p>
-<p>As an example, assume atoms are currently streaming in a flow
-direction (which could be separately initialized with the <em>ramp</em>
+<I>temp</I> keyword.
+</P>
+<P>As an example, assume atoms are currently streaming in a flow
+direction (which could be separately initialized with the <I>ramp</I>
 style), and you wish to initialize their thermal velocity to a desired
 temperature.  In this context thermal velocity means the per-particle
 velocity that remains when the streaming velocity is subtracted.  This
-can be done using the <em>create</em> style with the <em>temp</em> keyword
-specifying the ID of a <a class="reference internal" href="compute_temp_ramp.html"><em>compute temp/ramp</em></a> or
-<a class="reference internal" href="compute_temp_profile.html"><em>compute temp/profile</em></a> command, and the
-<em>bias</em> keyword set to a <em>yes</em> value.</p>
-<hr class="docutils" />
-<p>The <em>loop</em> keyword is used by <em>create</em> in the following ways.</p>
-<p>If loop = all, then each processor loops over all atoms in the
+can be done using the <I>create</I> style with the <I>temp</I> keyword
+specifying the ID of a <A HREF = "compute_temp_ramp.html">compute temp/ramp</A> or
+<A HREF = "compute_temp_profile.html">compute temp/profile</A> command, and the
+<I>bias</I> keyword set to a <I>yes</I> value.
+</P>
+<HR>
+
+<P>The <I>loop</I> keyword is used by <I>create</I> in the following ways.
+</P>
+<P>If loop = all, then each processor loops over all atoms in the
 simulation to create velocities, but only stores velocities for atoms
 it owns.  This can be a slow loop for a large simulation.  If atoms
 were read from a data file, the velocity assigned to a particular atom
 will be the same, independent of how many processors are being used.
 This will not be the case if atoms were created using the
-<a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command, since atom IDs will likely
-be assigned to atoms differently.</p>
-<p>If loop = local, then each processor loops over only its atoms to
+<A HREF = "create_atoms.html">create_atoms</A> command, since atom IDs will likely
+be assigned to atoms differently.
+</P>
+<P>If loop = local, then each processor loops over only its atoms to
 produce velocities.  The random number seed is adjusted to give a
 different set of velocities on each processor.  This is a fast loop,
 but the velocity assigned to a particular atom will depend on which
 processor owns it.  Thus the results will always be different when a
-simulation is run on a different number of processors.</p>
-<p>If loop = geom, then each processor loops over only its atoms.  For
-each atom a unique random number seed is created, based on the atom&#8217;s
+simulation is run on a different number of processors.
+</P>
+<P>If loop = geom, then each processor loops over only its atoms.  For
+each atom a unique random number seed is created, based on the atom's
 xyz coordinates.  A velocity is generated using that seed.  This is a
 fast loop and the velocity assigned to a particular atom will be the
 same, independent of how many processors are used.  However, the set
-of generated velocities may be more correlated than if the <em>all</em> or
-<em>local</em> keywords are used.</p>
-<p>Note that the <em>loop geom</em> keyword will not necessarily assign
+of generated velocities may be more correlated than if the <I>all</I> or
+<I>local</I> keywords are used.
+</P>
+<P>Note that the <I>loop geom</I> keyword will not necessarily assign
 identical velocities for two simulations run on different machines.
 This is because the computations based on xyz coordinates are
 sensitive to tiny differences in the double-precision value for a
-coordinate as stored on a particular machine.</p>
-<hr class="docutils" />
-<p>The <em>rigid</em> keyword only has meaning when used with the <em>zero</em> style.
-It allows specification of a fix-ID for one of the <a class="reference internal" href="fix_rigid.html"><em>rigid-body fix</em></a> variants which defines a set of rigid bodies.  The
+coordinate as stored on a particular machine.
+</P>
+<HR>
+
+<P>The <I>rigid</I> keyword only has meaning when used with the <I>zero</I> style.
+It allows specification of a fix-ID for one of the <A HREF = "fix_rigid.html">rigid-body
+fix</A> variants which defines a set of rigid bodies.  The
 zeroing of linear or angular momentum is then performed for each rigid
-body defined by the fix, as described above.</p>
-<p>The <em>units</em> keyword is used by <em>set</em> and <em>ramp</em>.  If units = box,
+body defined by the fix, as described above.
+</P>
+<P>The <I>units</I> keyword is used by <I>set</I> and <I>ramp</I>.  If units = box, 
 the velocities and coordinates specified in the velocity command are
-in the standard units described by the <a class="reference internal" href="units.html"><em>units</em></a> command
+in the standard units described by the <A HREF = "units.html">units</A> command
 (e.g. Angstroms/fmsec for real units).  If units = lattice, velocities
 are in units of lattice spacings per time (e.g. spacings/fmsec) and
-coordinates are in lattice spacings.  The <a class="reference internal" href="lattice.html"><em>lattice</em></a>
-command must have been previously used to define the lattice spacing.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>Assigning a temperature via the <em>create</em> style to a system with <a class="reference internal" href="fix_rigid.html"><em>rigid bodies</em></a> or <a class="reference internal" href="fix_shake.html"><em>SHAKE constraints</em></a> may not
+coordinates are in lattice spacings.  The <A HREF = "lattice.html">lattice</A>
+command must have been previously used to define the lattice spacing.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>Assigning a temperature via the <I>create</I> style to a system with <A HREF = "fix_rigid.html">rigid
+bodies</A> or <A HREF = "fix_shake.html">SHAKE constraints</A> may not
 have the desired outcome for two reasons.  First, the velocity command
 can be invoked before all of the relevant fixes are created and
 initialized and the number of adjusted degrees of freedom (DOFs) is
 known.  Thus it is not possible to compute the target temperature
 correctly.  Second, the assigned velocities may be partially canceled
 when constraints are first enforced, leading to a different
-temperature than desired.  A workaround for this is to perform a <a class="reference internal" href="run.html"><em>run 0</em></a> command, which insures all DOFs are accounted for
+temperature than desired.  A workaround for this is to perform a <A HREF = "run.html">run
+0</A> command, which insures all DOFs are accounted for
 properly, and then rescale the temperature to the desired value before
-performing a simulation.  For example:</p>
-<div class="highlight-python"><div class="highlight"><pre>velocity all create 300.0 12345
+performing a simulation.  For example:
+</P>
+<PRE>velocity all create 300.0 12345
 run 0                             # temperature may not be 300K
-velocity all scale 300.0          # now it should be
-</pre></div>
-</div>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>, <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a>,
-<a class="reference internal" href="lattice.html"><em>lattice</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The keyword defaults are dist = uniform, sum = no, mom = yes, rot =
+velocity all scale 300.0          # now it should be 
+</PRE>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "fix_rigid.html">fix rigid</A>, <A HREF = "fix_shake.html">fix shake</A>,
+<A HREF = "lattice.html">lattice</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The keyword defaults are dist = uniform, sum = no, mom = yes, rot =
 no, bias = no, loop = all, and units = lattice.  The temp and rigid
-keywords are not defined by default.</p>
-</div>
-</div>
-
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@@ -1,304 +1,131 @@
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-            
-  <div class="section" id="write-data-command">
-<span id="index-0"></span><h1>write_data command<a class="headerlink" href="#write-data-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>write_data file keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>file = name of data file to write out</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>pair</em> or <em>nocoeff</em></li>
-</ul>
-<pre class="literal-block">
-<em>nocoeff</em> = do not write out force field info
-  <em>pair</em> value = <em>ii</em> or <em>ij</em>
-    <em>ii</em> = write one line of pair coefficient info per atom type
-    <em>ij</em> = write one line of pair coefficient info per IJ atom type pair
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>write_data data.polymer
-write_data data.*
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Write a data file in text format of the current state of the
-simulation.  Data files can be read by the <a class="reference internal" href="read_data.html"><em>read data</em></a>
-command to begin a simulation.  The <a class="reference internal" href="read_data.html"><em>read_data</em></a> command
-also describes their format.</p>
-<p>Similar to <a class="reference internal" href="dump.html"><em>dump</em></a> files, the data filename can contain a &#8220;*&#8221;
-wild-card character.  The &#8220;*&#8221; is replaced with the current timestep
-value.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">The write-data command is not yet fully implemented in
+
+
+<HR>
+
+<H3>write_data command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>write_data file keyword value ... 
+</PRE>
+<UL><LI>file = name of data file to write out 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>pair</I> or <I>nocoeff</I> 
+
+<PRE>  <I>nocoeff</I> = do not write out force field info
+  <I>pair</I> value = <I>ii</I> or <I>ij</I>
+    <I>ii</I> = write one line of pair coefficient info per atom type
+    <I>ij</I> = write one line of pair coefficient info per IJ atom type pair 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>write_data data.polymer
+write_data data.* 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Write a data file in text format of the current state of the
+simulation.  Data files can be read by the <A HREF = "read_data.html">read data</A>
+command to begin a simulation.  The <A HREF = "read_data.html">read_data</A> command
+also describes their format.
+</P>
+<P>Similar to <A HREF = "dump.html">dump</A> files, the data filename can contain a "*"
+wild-card character.  The "*" is replaced with the current timestep
+value.
+</P>
+<P>IMPORTANT NOTE: The write-data command is not yet fully implemented in
 two respects.  First, most pair styles do not yet write their
 coefficient information into the data file.  This means you will need
 to specify that information in your input script that reads the data
-file, via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command.  Second, a few of
-the <a class="reference internal" href="atom_style.html"><em>atom styles</em></a> (body, ellipsoid, line, tri) that
-store auxiliary &#8220;bonus&#8221; information about aspherical particles, do not
+file, via the <A HREF = "pair_coeff.html">pair_coeff</A> command.  Second, a few of
+the <A HREF = "atom_style.html">atom styles</A> (body, ellipsoid, line, tri) that
+store auxiliary "bonus" information about aspherical particles, do not
 yet write the bonus info into the data file.  Both these
-functionalities will be added to the write_data command later.</p>
-</div>
-<p>Because a data file is in text format, if you use a data file written
+functionalities will be added to the write_data command later.
+</P>
+<P>Because a data file is in text format, if you use a data file written
 out by this command to restart a simulation, the initial state of the
 new run will be slightly different than the final state of the old run
 (when the file was written) which was represented internally by LAMMPS
 in binary format.  A new simulation which reads the data file will
 thus typically diverge from a simulation that continued in the
-original input script.</p>
-<p>If you want to do more exact restarts, using binary files, see the
-<a class="reference internal" href="restart.html"><em>restart</em></a>, <a class="reference internal" href="write_restart.html"><em>write_restart</em></a>, and
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands.  You can also convert
+original input script.
+</P>
+<P>If you want to do more exact restarts, using binary files, see the
+<A HREF = "restart.html">restart</A>, <A HREF = "write_restart.html">write_restart</A>, and
+<A HREF = "read_restart.html">read_restart</A> commands.  You can also convert
 binary restart files to text data files, after a simulation has run,
-using the <a class="reference internal" href="Section_start.html#start-7"><span>-r command-line switch</span></a>.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Only limited information about a simulation is stored
+using the <A HREF = "Section_start.html#start_7">-r command-line switch</A>.
+</P>
+<P>IMPORTANT NOTE: Only limited information about a simulation is stored
 in a data file.  For example, no information about atom
-<a class="reference internal" href="group.html"><em>groups</em></a> and <a class="reference internal" href="fix.html"><em>fixes</em></a> are stored.  <a class="reference internal" href="read_restart.html"><em>Binary restart files</em></a> store more information.</p>
-</div>
-<p>Bond interactions (angle, etc) that have been turned off by the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> or <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a> command will
+<A HREF = "group.html">groups</A> and <A HREF = "fix.html">fixes</A> are stored.  <A HREF = "read_restart.html">Binary restart
+files</A> store more information.
+</P>
+<P>Bond interactions (angle, etc) that have been turned off by the <A HREF = "fix_shake.html">fix
+shake</A> or <A HREF = "delete_bonds.html">delete_bonds</A> command will
 be written to a data file as if they are turned on.  This means they
 will need to be turned off again in a new run after the data file is
-read.</p>
-<p>Bonds that are broken (e.g. by a bond-breaking potential) are not
+read.
+</P>
+<P>Bonds that are broken (e.g. by a bond-breaking potential) are not
 written to the data file.  Thus these bonds will not exist when the
-data file is read.</p>
-<hr class="docutils" />
-<p>The <em>nocoeff</em> keyword requests that no force field parameters should
+data file is read.
+</P>
+<HR>
+
+<P>The <I>nocoeff</I> keyword requests that no force field parameters should
 be written to the data file. This can be very helpful, if one wants
 to make significant changes to the force field or if the parameters
-are read in separately anyway, e.g. from an include file.</p>
-<p>The <em>pair</em> keyword lets you specify in what format the pair
+are read in separately anyway, e.g. from an include file.
+</P>
+<P>The <I>pair</I> keyword lets you specify in what format the pair
 coefficient information is written into the data file.  If the value
-is specified as <em>ii</em>, then one line per atom type is written, to
+is specified as <I>ii</I>, then one line per atom type is written, to
 specify the coefficients for each of the I=J interactions.  This means
 that no cross-interactions for I != J will be specified in the data
 file and the pair style will apply its mixing rule, as documented on
-individual <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> doc pages.  Of course this
+individual <A HREF = "pair_style.html">pair_style</A> doc pages.  Of course this
 behavior can be overridden in the input script after reading the data
-file, by specifying additional <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> commands
-for any desired I,J pairs.</p>
-<p>If the value is specified as <em>ij</em>, then one line of coefficients is
-written for all I,J pairs where I &lt;= J.  These coefficients will
+file, by specifying additional <A HREF = "pair_coeff.html">pair_coeff</A> commands
+for any desired I,J pairs.
+</P>
+<P>If the value is specified as <I>ij</I>, then one line of coefficients is
+written for all I,J pairs where I <= J.  These coefficients will
 include any specific settings made in the input script up to that
 point.  The presence of these I != J coefficients in the data file
 will effectively turn off the default mixing rule for the pair style.
 Again, the coefficient values in the data file can can be overridden
 in the input script after reading the data file, by specifying
-additional <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> commands for any desired I,J
-pairs.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command requires inter-processor communication to migrate atoms
+additional <A HREF = "pair_coeff.html">pair_coeff</A> commands for any desired I,J
+pairs.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>This command requires inter-processor communication to migrate atoms
 before the data file is written.  This means that your system must be
 ready to perform a simulation before using this command (force fields
-setup, atom masses initialized, etc).</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="write_restart.html"><em>write_restart</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The option defaults are pair = ii.</p>
-</div>
-</div>
-
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\ No newline at end of file
+setup, atom masses initialized, etc).
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "read_data.html">read_data</A>, <A HREF = "write_restart.html">write_restart</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The option defaults are pair = ii.
+</P>
+</HTML>
diff --git a/doc/write_dump.html b/doc/write_dump.html
index 3bf0a5e2f3..79dc858e56 100644
--- a/doc/write_dump.html
+++ b/doc/write_dump.html
@@ -1,273 +1,101 @@
+<HTML>
+<CENTER> <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
-<!DOCTYPE html>
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-<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-            
-  <div class="section" id="write-dump-command">
-<span id="index-0"></span><h1>write_dump command<a class="headerlink" href="#write-dump-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>write_dump group-ID style file dump-args modify dump_modify-args
-</pre></div>
-</div>
-<ul class="simple">
-<li>group-ID = ID of the group of atoms to be dumped</li>
-<li>style = any of the supported <a class="reference internal" href="dump.html"><em>dump styles</em></a></li>
-<li>file = name of file to write dump info to</li>
-<li>dump-args = any additional args needed for a particular <a class="reference internal" href="dump.html"><em>dump style</em></a></li>
-<li>modify = all args after this keyword are passed to <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> (optional)</li>
-<li>dump-modify-args = args for <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> (optional)</li>
-</ul>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>write_dump all atom dump.atom
+
+
+<HR>
+
+<H3>write_dump command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>write_dump group-ID style file dump-args modify dump_modify-args 
+</PRE>
+<UL><LI>group-ID = ID of the group of atoms to be dumped 
+
+<LI>style = any of the supported <A HREF = "dump.html">dump styles</A> 
+
+<LI>file = name of file to write dump info to 
+
+<LI>dump-args = any additional args needed for a particular <A HREF = "dump.html">dump style</A> 
+
+<LI>modify = all args after this keyword are passed to <A HREF = "dump_modify.html">dump_modify</A> (optional) 
+
+<LI>dump-modify-args = args for <A HREF = "dump_modify.html">dump_modify</A> (optional) 
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>write_dump all atom dump.atom
 write_dump subgroup atom dump.run.bin
 write_dump all custom dump.myforce.* id type x y vx fx
 write_dump flow custom dump.%.myforce id type c_myF[3] v_ke modify sort id
-write_dump all xyz system.xyz modify sort id elements O H
+write_dump all xyz system.xyz modify sort id elements O H 
 write_dump all image snap*.jpg type type size 960 960 modify backcolor white
-write_dump all image snap*.jpg element element &amp;
-   bond atom 0.3 shiny 0.1 ssao yes 6345 0.2 size 1600 1600  &amp;
-   modify backcolor white element C C O H N C C C O H H S O H
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Dump a single snapshot of atom quantities to one or more files for the
+write_dump all image snap*.jpg element element &
+   bond atom 0.3 shiny 0.1 ssao yes 6345 0.2 size 1600 1600  &
+   modify backcolor white element C C O H N C C C O H H S O H 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Dump a single snapshot of atom quantities to one or more files for the
 current state of the system.  This is a one-time immediate operation,
-in contrast to the <a class="reference internal" href="dump.html"><em>dump</em></a> command which will will set up a
+in contrast to the <A HREF = "dump.html">dump</A> command which will will set up a
 dump style to write out snapshots periodically during a running
-simulation.</p>
-<p>The syntax for this command is mostly identical to that of the
-<a class="reference internal" href="dump.html"><em>dump</em></a> and <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> commands as if
+simulation.
+</P>
+<P>The syntax for this command is mostly identical to that of the
+<A HREF = "dump.html">dump</A> and <A HREF = "dump_modify.html">dump_modify</A> commands as if
 they were concatenated together, with the following exceptions: There
-is no need for a dump ID or dump frequency and the keyword <em>modify</em> is
+is no need for a dump ID or dump frequency and the keyword <I>modify</I> is
 added.  The latter is so that the full range of
-<a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> options can be specified for the single
-snapshot, just as they can be for multiple snapshots.  The <em>modify</em>
+<A HREF = "dump_modify.html">dump_modify</A> options can be specified for the single
+snapshot, just as they can be for multiple snapshots.  The <I>modify</I>
 keyword separates the arguments that would normally be passed to the
-<em>dump</em> command from those that would be given the <em>dump_modify</em>.  Both
+<I>dump</I> command from those that would be given the <I>dump_modify</I>.  Both
 support optional arguments and thus LAMMPS needs to be able to cleanly
-separate the two sets of args.</p>
-<p>Note that if the specified filename uses wildcard characters &#8220;*&#8221; or
-&#8220;%&#8221;, as supported by the <a class="reference internal" href="dump.html"><em>dump</em></a> commmand, they will operate
-in the same fashion to create the new filename(s).  Normally, <a class="reference internal" href="dump_image.html"><em>dump image</em></a> files require a filename with a &#8220;*&#8221; character
+separate the two sets of args.
+</P>
+<P>Note that if the specified filename uses wildcard characters "*" or
+"%", as supported by the <A HREF = "dump.html">dump</A> commmand, they will operate
+in the same fashion to create the new filename(s).  Normally, <A HREF = "dump_image.html">dump
+image</A> files require a filename with a "*" character
 for the timestep.  That is not the case for the write_dump command; no
-wildcard &#8220;*&#8221; character is necessary.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>All restrictions for the <a class="reference internal" href="dump.html"><em>dump</em></a> and
-<a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> commands apply to this command as well,
-with the exception of the <a class="reference internal" href="dump_image.html"><em>dump image</em></a> filename not
-requiring a wildcard &#8220;*&#8221; character, as noted above.</p>
-<p>Since dumps are normally written during a <a class="reference internal" href="run.html"><em>run</em></a> or <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>, the simulation has to be ready to run
+wildcard "*" character is necessary.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>All restrictions for the <A HREF = "dump.html">dump</A> and
+<A HREF = "dump_modify.html">dump_modify</A> commands apply to this command as well,
+with the exception of the <A HREF = "dump_image.html">dump image</A> filename not
+requiring a wildcard "*" character, as noted above.
+</P>
+<P>Since dumps are normally written during a <A HREF = "run.html">run</A> or <A HREF = "minimize.html">energy
+minimization</A>, the simulation has to be ready to run
 before this command can be used.  Similarly, if the dump requires
 information from a compute, fix, or variable, the information needs to
 have been calculated for the current timestep (e.g. by a prior run),
-else LAMMPS will generate an error message.</p>
-<p>For example, it is not possible to dump per-atom energy with this
+else LAMMPS will generate an error message.
+</P>
+<P>For example, it is not possible to dump per-atom energy with this
 command before a run has been performed, since no energies and forces
-have yet been calculated.  See the <a class="reference internal" href="variable.html"><em>variable</em></a> doc page
-sectinn on Variable Accuracy for more information on this topic.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="dump.html"><em>dump</em></a>, <a class="reference internal" href="dump_image.html"><em>dump image</em></a>,
-<a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a></p>
-</div>
-<div class="section" id="default">
-<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
-<p>The defaults are listed on the doc pages for the <a class="reference internal" href="dump.html"><em>dump</em></a> and
-<a class="reference internal" href="dump_image.html"><em>dump image</em></a> and <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a>
-commands.</p>
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+have yet been calculated.  See the <A HREF = "variable.html">variable</A> doc page
+sectinn on Variable Accuracy for more information on this topic.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "dump.html">dump</A>, <A HREF = "dump_image.html">dump image</A>,
+<A HREF = "dump_modify.html">dump_modify</A>
+</P>
+<P><B>Default:</B>
+</P>
+<P>The defaults are listed on the doc pages for the <A HREF = "dump.html">dump</A> and
+<A HREF = "dump_image.html">dump image</A> and <A HREF = "dump_modify.html">dump_modify</A>
+commands.
+</P>
+</HTML>
diff --git a/doc/write_restart.html b/doc/write_restart.html
index d5b7a00b2c..8da34fb33c 100644
--- a/doc/write_restart.html
+++ b/doc/write_restart.html
@@ -1,195 +1,82 @@
+<HTML>
+<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
+</CENTER>
 
 
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-<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
-<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
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-<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-            
-  <div class="section" id="write-restart-command">
-<span id="index-0"></span><h1>write_restart command<a class="headerlink" href="#write-restart-command" title="Permalink to this headline">¶</a></h1>
-<div class="section" id="syntax">
-<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>write_restart file keyword value ...
-</pre></div>
-</div>
-<ul class="simple">
-<li>file = name of file to write restart information to</li>
-<li>zero or more keyword/value pairs may be appended</li>
-<li>keyword = <em>fileper</em> or <em>nfile</em></li>
-</ul>
-<pre class="literal-block">
-<em>fileper</em> arg = Np
+
+
+<HR>
+
+<H3>write_restart command 
+</H3>
+<P><B>Syntax:</B>
+</P>
+<PRE>write_restart file keyword value ... 
+</PRE>
+<UL><LI>file = name of file to write restart information to 
+
+<LI>zero or more keyword/value pairs may be appended 
+
+<LI>keyword = <I>fileper</I> or <I>nfile</I> 
+
+<PRE>  <I>fileper</I> arg = Np
     Np = write one file for every this many processors
-  <em>nfile</em> arg = Nf
-    Nf = write this many files, one from each of Nf processors
-</pre>
-</div>
-<div class="section" id="examples">
-<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
-<div class="highlight-python"><div class="highlight"><pre>write_restart restart.equil
+  <I>nfile</I> arg = Nf
+    Nf = write this many files, one from each of Nf processors 
+</PRE>
+
+</UL>
+<P><B>Examples:</B>
+</P>
+<PRE>write_restart restart.equil
 write_restart restart.equil.mpiio
-write_restart poly.%.* nfile 10
-</pre></div>
-</div>
-</div>
-<div class="section" id="description">
-<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
-<p>Write a binary restart file of the current state of the simulation.</p>
-<p>During a long simulation, the <a class="reference internal" href="restart.html"><em>restart</em></a> command is
+write_restart poly.%.* nfile 10 
+</PRE>
+<P><B>Description:</B>
+</P>
+<P>Write a binary restart file of the current state of the simulation.
+</P>
+<P>During a long simulation, the <A HREF = "restart.html">restart</A> command is
 typically used to output restart files periodically.  The
 write_restart command is useful after a minimization or whenever you
-wish to write out a single current restart file.</p>
-<p>Similar to <a class="reference internal" href="dump.html"><em>dump</em></a> files, the restart filename can contain
-two wild-card characters.  If a &#8220;*&#8221; appears in the filename, it is
-replaced with the current timestep value.  If a &#8220;%&#8221; character appears
+wish to write out a single current restart file.
+</P>
+<P>Similar to <A HREF = "dump.html">dump</A> files, the restart filename can contain
+two wild-card characters.  If a "*" appears in the filename, it is
+replaced with the current timestep value.  If a "%" character appears
 in the filename, then one file is written by each processor and the
-&#8220;%&#8221; character is replaced with the processor ID from 0 to P-1.  An
-additional file with the &#8220;%&#8221; replaced by &#8220;base&#8221; is also written, which
+"%" character is replaced with the processor ID from 0 to P-1.  An
+additional file with the "%" replaced by "base" is also written, which
 contains global information.  For example, the files written for
 filename restart.% would be restart.base, restart.0, restart.1, ...
 restart.P-1.  This creates smaller files and can be a fast mode of
 output and subsequent input on parallel machines that support parallel
-I/O.  The optional <em>fileper</em> and <em>nfile</em> keywords discussed below can
-alter the number of files written.</p>
-<p>The restart file can also be written in parallel as one large binary
+I/O.  The optional <I>fileper</I> and <I>nfile</I> keywords discussed below can
+alter the number of files written.
+</P>
+<P>The restart file can also be written in parallel as one large binary
 file via the MPI-IO library, which is part of the MPI standard for
 versions 2.0 and above.  Using MPI-IO requires two steps.  First,
-build LAMMPS with its MPIIO package installed, e.g.</p>
-<div class="highlight-python"><div class="highlight"><pre>make yes-mpiio    # installs the MPIIO package
-make g++          # build LAMMPS for your platform
-</pre></div>
-</div>
-<p>Second, use a restart filename which contains &#8221;.mpiio&#8221;.  Note that it
-does not have to end in &#8221;.mpiio&#8221;, just contain those characters.
+build LAMMPS with its MPIIO package installed, e.g.
+</P>
+<PRE>make yes-mpiio    # installs the MPIIO package
+make g++          # build LAMMPS for your platform 
+</PRE>
+<P>Second, use a restart filename which contains ".mpiio".  Note that it
+does not have to end in ".mpiio", just contain those characters.
 Unlike MPI-IO dump files, a particular restart file must be both
-written and read using MPI-IO.</p>
-<p>Restart files can be read by a <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+written and read using MPI-IO.
+</P>
+<P>Restart files can be read by a <A HREF = "read_restart.html">read_restart</A>
 command to restart a simulation from a particular state.  Because the
 file is binary (to enable exact restarts), it may not be readable on
-another machine.  In this case, you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-r command-line switch</span></a> to convert a restart file to a data
-file.</p>
-<div class="admonition warning">
-<p class="first admonition-title">Warning</p>
-<p class="last">Although the purpose of restart files is to enable
+another machine.  In this case, you can use the <A HREF = "Section_start.html#start_7">-r command-line
+switch</A> to convert a restart file to a data
+file.
+</P>
+<P>IMPORTANT NOTE: Although the purpose of restart files is to enable
 restarting a simulation from where it left off, not all information
 about a simulation is stored in the file.  For example, the list of
 fixes that were specified during the initial run is not stored, which
@@ -198,104 +85,46 @@ Even when restart information is stored in the file, as it is for some
 fixes, commands may need to be re-specified in the new input script,
 in order to re-use that information. Details are usually given in
 the documentation of the respective command. Also, see the
-<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for general information
-about what is stored in a restart file.</p>
-</div>
-<hr class="docutils" />
-<p>The optional <em>nfile</em> or <em>fileper</em> keywords can be used in conjunction
-with the &#8220;%&#8221; wildcard character in the specified restart file name.
-As explained above, the &#8220;%&#8221; character causes the restart file to be
+<A HREF = "read_restart.html">read_restart</A> command for general information
+about what is stored in a restart file.
+</P>
+<HR>
+
+<P>The optional <I>nfile</I> or <I>fileper</I> keywords can be used in conjunction
+with the "%" wildcard character in the specified restart file name.
+As explained above, the "%" character causes the restart file to be
 written in pieces, one piece for each of P processors.  By default P =
-the number of processors the simulation is running on.  The <em>nfile</em> or
-<em>fileper</em> keyword can be used to set P to a smaller value, which can
-be more efficient when running on a large number of processors.</p>
-<p>The <em>nfile</em> keyword sets P to the specified Nf value.  For example, if
+the number of processors the simulation is running on.  The <I>nfile</I> or
+<I>fileper</I> keyword can be used to set P to a smaller value, which can
+be more efficient when running on a large number of processors.
+</P>
+<P>The <I>nfile</I> keyword sets P to the specified Nf value.  For example, if
 Nf = 4, and the simulation is running on 100 processors, 4 files will
 be written, by processors 0,25,50,75.  Each will collect information
-from itself and the next 24 processors and write it to a restart file.</p>
-<p>For the <em>fileper</em> keyword, the specified value of Np means write one
+from itself and the next 24 processors and write it to a restart file.
+</P>
+<P>For the <I>fileper</I> keyword, the specified value of Np means write one
 file for every Np processors.  For example, if Np = 4, every 4th
 processor (0,4,8,12,etc) will collect information from itself and the
-next 3 processors and write it to a restart file.</p>
-</div>
-<hr class="docutils" />
-<div class="section" id="restrictions">
-<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
-<p>This command requires inter-processor communication to migrate atoms
+next 3 processors and write it to a restart file.
+</P>
+<HR>
+
+<P><B>Restrictions:</B>
+</P>
+<P>This command requires inter-processor communication to migrate atoms
 before the restart file is written.  This means that your system must
 be ready to perform a simulation before using this command (force
-fields setup, atom masses initialized, etc).</p>
-<p>To write and read restart files in parallel with MPI-IO, the MPIIO
-package must be installed.</p>
-</div>
-<div class="section" id="related-commands">
-<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
-<p><a class="reference internal" href="restart.html"><em>restart</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>,
-<a class="reference internal" href="write_data.html"><em>write_data</em></a></p>
-<p><strong>Default:</strong> none</p>
-</div>
-</div>
-
-
-           </div>
-          </div>
-          <footer>
-  
-
-  <hr/>
-
-  <div role="contentinfo">
-    <p>
-        &copy; Copyright .
-    </p>
-  </div>
-  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
-
-</footer>
-
-        </div>
-      </div>
-
-    </section>
-
-  </div>
-  
-
-
-  
-
-    <script type="text/javascript">
-        var DOCUMENTATION_OPTIONS = {
-            URL_ROOT:'./',
-            VERSION:'15 May 2015 version',
-            COLLAPSE_INDEX:false,
-            FILE_SUFFIX:'.html',
-            HAS_SOURCE:  true
-        };
-    </script>
-      <script type="text/javascript" src="_static/jquery.js"></script>
-      <script type="text/javascript" src="_static/underscore.js"></script>
-      <script type="text/javascript" src="_static/doctools.js"></script>
-      <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/jquery-1.11.0.min.js"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script>
-      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
-
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-
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-  
-    <script type="text/javascript" src="_static/js/theme.js"></script>
-  
-
-  
-  
-  <script type="text/javascript">
-      jQuery(function () {
-          SphinxRtdTheme.StickyNav.enable();
-      });
-  </script>
-   
-
-</body>
-</html>
\ No newline at end of file
+fields setup, atom masses initialized, etc).
+</P>
+<P>To write and read restart files in parallel with MPI-IO, the MPIIO
+package must be installed.
+</P>
+<P><B>Related commands:</B>
+</P>
+<P><A HREF = "restart.html">restart</A>, <A HREF = "read_restart.html">read_restart</A>,
+<A HREF = "write_data.html">write_data</A>
+</P>
+<P><B>Default:</B> none
+</P>
+</HTML>

From 7ef61b178c426324931e21fa9e4adc192d5cddfb Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 30 Jul 2015 14:50:06 +0000
Subject: [PATCH 6/8] ''

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13799 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
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 doc/doc2/Eqs/polymorphic2.jpg  | Bin 624854 -> 7156 bytes
 doc/doc2/Eqs/polymorphic3.jpg  | Bin 586170 -> 2425 bytes
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 doc/doc2/Eqs/polymorphic5.jpg  | Bin 691116 -> 30052 bytes
 doc/doc2/Eqs/polymorphic6.jpg  | Bin 618387 -> 9063 bytes
 doc/doc2/Eqs/polymorphic7.jpg  | Bin 666692 -> 58111 bytes
 doc/doc2/Eqs/polymorphic8.jpg  | Bin 608435 -> 10249 bytes
 doc/doc2/Eqs/polymorphic9.jpg  | Bin 677221 -> 13704 bytes
 doc/doc2/fix_gcmc.html         |   6 +++---
 doc/doc2/pair_polymorphic.html |   2 +-
 11 files changed, 4 insertions(+), 4 deletions(-)

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diff --git a/doc/doc2/fix_gcmc.html b/doc/doc2/fix_gcmc.html
index 576e6d6b43..7a02e5b4b1 100644
--- a/doc/doc2/fix_gcmc.html
+++ b/doc/doc2/fix_gcmc.html
@@ -333,9 +333,9 @@ referenced by the user for each subsequent fix gcmc command.
 </P>
 <P><B>Related commands:</B>
 </P>
-<P><A HREF = "fix_atom_swap.html">fix_atom_swap</A>,
-<A HREF = "fix_nvt.html">fix_nvt</A>, <A HREF = "neighbor.html">neighbor</A>, 
-<A HREF = "fix_deposit.html">fix_deposit</A>, <A HREF = "fix_evaporate.html">fix_evaporate</A>,
+<P><A HREF = "fix_atom_swap.html">fix atom/swap</A>,
+<A HREF = "fix_nvt.html">fix nvt</A>, <A HREF = "neighbor.html">neighbor</A>, 
+<A HREF = "fix_deposit.html">fix deposit</A>, <A HREF = "fix_evaporate.html">fix evaporate</A>,
 <A HREF = "delete_atoms.html">delete_atoms</A>
 </P>
 <P><B>Default:</B>
diff --git a/doc/doc2/pair_polymorphic.html b/doc/doc2/pair_polymorphic.html
index 6cfd6bf3cf..44bee3163e 100644
--- a/doc/doc2/pair_polymorphic.html
+++ b/doc/doc2/pair_polymorphic.html
@@ -34,7 +34,7 @@ pair_coeff * * GaN_sw.polymorphic GaN
 </CENTER>
 <CENTER><IMG SRC = "Eqs/polymorphic2.jpg">
 </CENTER>
-<CENTER><IMG SRC = "Eqs/polymorphic2.jpg">
+<CENTER><IMG SRC = "Eqs/polymorphic3.jpg">
 </CENTER>
 <P>where I, J, K represent species of atoms i, j, and k, i_1, ..., i_N
 represents a list of i's neighbors, delta_ij is a Direc constant

From 311649293d08e58834d047fd50beb7a1e15af764 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 30 Jul 2015 14:53:28 +0000
Subject: [PATCH 7/8] ''

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13800 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
 doc/Manual.html                      |   887 +-
 doc/Manual.txt                       |     6 +-
 doc/Section_accelerate.html          |   772 +-
 doc/Section_commands.html            |  1962 ++-
 doc/Section_errors.html              | 16896 +++++++++----------------
 doc/Section_example.html             |   473 +-
 doc/Section_history.html             |   404 +-
 doc/Section_howto.html               |  4052 +++---
 doc/Section_intro.html               |  1076 +-
 doc/Section_modify.html              |  1643 ++-
 doc/Section_packages.html            |  1751 ++-
 doc/Section_perf.html                |   320 +-
 doc/Section_python.html              |  1347 +-
 doc/Section_start.html               |  2641 ++--
 doc/Section_tools.html               |  1119 +-
 doc/_images/polymorphic1.jpg         |   Bin 613610 -> 9186 bytes
 doc/_images/polymorphic2.jpg         |   Bin 624854 -> 7156 bytes
 doc/_images/polymorphic4.jpg         |   Bin 653540 -> 27028 bytes
 doc/_images/polymorphic5.jpg         |   Bin 691116 -> 30052 bytes
 doc/_images/polymorphic6.jpg         |   Bin 618387 -> 9063 bytes
 doc/_images/polymorphic7.jpg         |   Bin 666692 -> 58111 bytes
 doc/_images/polymorphic8.jpg         |   Bin 608435 -> 10249 bytes
 doc/_images/polymorphic9.jpg         |   Bin 677221 -> 13704 bytes
 doc/accelerate_cuda.html             |   504 +-
 doc/accelerate_gpu.html              |   550 +-
 doc/accelerate_intel.html            |   594 +-
 doc/accelerate_kokkos.html           |   833 +-
 doc/accelerate_omp.html              |   443 +-
 doc/accelerate_opt.html              |   317 +-
 doc/angle_charmm.html                |   335 +-
 doc/angle_class2.html                |   381 +-
 doc/angle_coeff.html                 |   341 +-
 doc/angle_cosine.html                |   306 +-
 doc/angle_cosine_delta.html          |   316 +-
 doc/angle_cosine_periodic.html       |   332 +-
 doc/angle_cosine_shift.html          |   313 +-
 doc/angle_cosine_shift_exp.html      |   331 +-
 doc/angle_cosine_squared.html        |   315 +-
 doc/angle_dipole.html                |   392 +-
 doc/angle_fourier.html               |   308 +-
 doc/angle_fourier_simple.html        |   306 +-
 doc/angle_harmonic.html              |   322 +-
 doc/angle_hybrid.html                |   332 +-
 doc/angle_none.html                  |   242 +-
 doc/angle_quartic.html               |   320 +-
 doc/angle_sdk.html                   |   292 +-
 doc/angle_style.html                 |   351 +-
 doc/angle_table.html                 |   398 +-
 doc/atom_modify.html                 |   408 +-
 doc/atom_style.html                  |   614 +-
 doc/balance.html                     |   599 +-
 doc/body.html                        |   394 +-
 doc/bond_class2.html                 |   320 +-
 doc/bond_coeff.html                  |   336 +-
 doc/bond_fene.html                   |   332 +-
 doc/bond_fene_expand.html            |   336 +-
 doc/bond_harmonic.html               |   315 +-
 doc/bond_harmonic_shift.html         |   319 +-
 doc/bond_harmonic_shift_cut.html     |   321 +-
 doc/bond_hybrid.html                 |   308 +-
 doc/bond_morse.html                  |   312 +-
 doc/bond_none.html                   |   242 +-
 doc/bond_nonlinear.html              |   316 +-
 doc/bond_quartic.html                |   361 +-
 doc/bond_style.html                  |   360 +-
 doc/bond_table.html                  |   398 +-
 doc/boundary.html                    |   334 +-
 doc/box.html                         |   299 +-
 doc/change_box.html                  |   656 +-
 doc/clear.html                       |   253 +-
 doc/comm_modify.html                 |   390 +-
 doc/comm_style.html                  |   289 +-
 doc/compute.html                     |   598 +-
 doc/compute_ackland_atom.html        |   306 +-
 doc/compute_angle_local.html         |   309 +-
 doc/compute_angmom_chunk.html        |   330 +-
 doc/compute_basal_atom.html          |   302 +-
 doc/compute_body_local.html          |   333 +-
 doc/compute_bond_local.html          |   324 +-
 doc/compute_centro_atom.html         |   353 +-
 doc/compute_chunk_atom.html          |   954 +-
 doc/compute_cluster_atom.html        |   282 +-
 doc/compute_cna_atom.html            |   334 +-
 doc/compute_com.html                 |   292 +-
 doc/compute_com_chunk.html           |   330 +-
 doc/compute_contact_atom.html        |   282 +-
 doc/compute_coord_atom.html          |   323 +-
 doc/compute_damage_atom.html         |   296 +-
 doc/compute_dihedral_local.html      |   298 +-
 doc/compute_dilatation_atom.html     |   295 +-
 doc/compute_displace_atom.html       |   302 +-
 doc/compute_erotate_asphere.html     |   301 +-
 doc/compute_erotate_rigid.html       |   286 +-
 doc/compute_erotate_sphere.html      |   290 +-
 doc/compute_erotate_sphere_atom.html |   285 +-
 doc/compute_event_displace.html      |   293 +-
 doc/compute_fep.html                 |   622 +-
 doc/compute_group_group.html         |   362 +-
 doc/compute_gyration.html            |   309 +-
 doc/compute_gyration_chunk.html      |   368 +-
 doc/compute_heat_flux.html           |   445 +-
 doc/compute_improper_local.html      |   298 +-
 doc/compute_inertia_chunk.html       |   330 +-
 doc/compute_ke.html                  |   289 +-
 doc/compute_ke_atom.html             |   277 +-
 doc/compute_ke_atom_eff.html         |   315 +-
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 doc/compute_ke_rigid.html            |   287 +-
 doc/compute_meso_e_atom.html         |   286 +-
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 doc/compute_modify.html              |   310 +-
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 doc/compute_msd_chunk.html           |   375 +-
 doc/compute_msd_nongauss.html        |   322 +-
 doc/compute_omega_chunk.html         |   330 +-
 doc/compute_pair.html                |   326 +-
 doc/compute_pair_local.html          |   357 +-
 doc/compute_pe.html                  |   356 +-
 doc/compute_pe_atom.html             |   333 +-
 doc/compute_plasticity_atom.html     |   299 +-
 doc/compute_pressure.html            |   394 +-
 doc/compute_property_atom.html       |   411 +-
 doc/compute_property_chunk.html      |   376 +-
 doc/compute_property_local.html      |   372 +-
 doc/compute_rdf.html                 |   403 +-
 doc/compute_reduce.html              |   461 +-
 doc/compute_saed.html                |   519 +-
 doc/compute_slice.html               |   350 +-
 doc/compute_sna_atom.html            |   544 +-
 doc/compute_stress_atom.html         |   409 +-
 doc/compute_temp.html                |   361 +-
 doc/compute_temp_asphere.html        |   401 +-
 doc/compute_temp_chunk.html          |   504 +-
 doc/compute_temp_com.html            |   319 +-
 doc/compute_temp_cs.html             |   328 +-
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diff --git a/doc/Manual.html b/doc/Manual.html
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-<H4>Version info: 
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+<div class="section" id="version-info">
+<h2>Version info:<a class="headerlink" href="#version-info" title="Permalink to this headline">¶</a></h2>
+<p>The LAMMPS &#8220;version&#8221; is the date when it was released, such as 1 May
 2010. LAMMPS is updated continuously.  Whenever we fix a bug or add a
-feature, we release it immediately, and post a notice on <A HREF = "http://lammps.sandia.gov/bug.html">this page of
-the WWW site</A>.  Each dated copy of LAMMPS contains all the
+feature, we release it immediately, and post a notice on <a class="reference external" href="http://lammps.sandia.gov/bug.html">this page of the WWW site</a>.  Each dated copy of LAMMPS contains all the
 features and bug-fixes up to and including that version date. The
 version date is printed to the screen and logfile every time you run
 LAMMPS. It is also in the file src/version.h and in the LAMMPS
 directory name created when you unpack a tarball, and at the top of
-the first page of the manual (this page).
-</P>
-<UL><LI>If you browse the HTML doc pages on the LAMMPS WWW site, they always
-describe the most current version of LAMMPS. 
-
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-describe the version you have. 
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-<LI>The <A HREF = "Manual.pdf">PDF file</A> on the WWW site or in the tarball is updated
-about once per month.  This is because it is large, and we don't want
-it to be part of every patch. 
-
-<LI>There is also a <A HREF = "Developer.pdf">Developer.pdf</A> file in the doc
+the first page of the manual (this page).</p>
+<ul class="simple">
+<li>If you browse the HTML doc pages on the LAMMPS WWW site, they always
+describe the most current version of LAMMPS.</li>
+<li>If you browse the HTML doc pages included in your tarball, they
+describe the version you have.</li>
+<li>The <a class="reference external" href="Manual.pdf">PDF file</a> on the WWW site or in the tarball is updated
+about once per month.  This is because it is large, and we don&#8217;t want
+it to be part of every patch.</li>
+<li>There is also a <a class="reference external" href="Developer.pdf">Developer.pdf</a> file in the doc
 directory, which describes the internal structure and algorithms of
-LAMMPS.  
-</UL>
-<P>LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel
-Simulator.
-</P>
-<P>LAMMPS is a classical molecular dynamics simulation code designed to
+LAMMPS.</li>
+</ul>
+<p>LAMMPS stands for Large-scale Atomic/Molecular Massively Parallel
+Simulator.</p>
+<p>LAMMPS is a classical molecular dynamics simulation code designed to
 run efficiently on parallel computers.  It was developed at Sandia
 National Laboratories, a US Department of Energy facility, with
 funding from the DOE.  It is an open-source code, distributed freely
-under the terms of the GNU Public License (GPL).
-</P>
-<P>The primary developers of LAMMPS are <A HREF = "http://www.sandia.gov/~sjplimp">Steve Plimpton</A>, Aidan
+under the terms of the GNU Public License (GPL).</p>
+<p>The primary developers of LAMMPS are <a class="reference external" href="http://www.sandia.gov/~sjplimp">Steve Plimpton</a>, Aidan
 Thompson, and Paul Crozier who can be contacted at
-sjplimp,athomps,pscrozi at sandia.gov.  The <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> at
-http://lammps.sandia.gov has more information about the code and its
-uses.
-</P>
-
-
-
-
-<HR>
-
-<P>The LAMMPS documentation is organized into the following sections.  If
+sjplimp,athomps,pscrozi at sandia.gov.  The <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a> at
+<a class="reference external" href="http://lammps.sandia.gov">http://lammps.sandia.gov</a> has more information about the code and its
+uses.</p>
+<hr class="docutils" />
+<p>The LAMMPS documentation is organized into the following sections.  If
 you find errors or omissions in this manual or have suggestions for
 useful information to add, please send an email to the developers so
-we can improve the LAMMPS documentation.
-</P>
-<P>Once you are familiar with LAMMPS, you may want to bookmark <A HREF = "Section_commands.html#comm">this
-page</A> at Section_commands.html#comm since
-it gives quick access to documentation for all LAMMPS commands.
-</P>
-<P><A HREF = "Manual.pdf">PDF file</A> of the entire manual, generated by
-<A HREF = "http://freecode.com/projects/htmldoc">htmldoc</A>
-</P>
-<P><!-- RST
-</P>
-<P>.. toctree::
-   :maxdepth: 2
-   :numbered: // comment
-</P>
-<P>   Section_intro
-   Section_start
-   Section_commands
-   Section_packages
-   Section_accelerate
-   Section_howto
-   Section_example
-   Section_perf
-   Section_tools
-   Section_modify
-   Section_python
-   Section_errors
-   Section_history
-</P>
-<P>Indices and tables
-==================
-</P>
-<P>* :ref:`genindex` // comment
-* :ref:`search` // comment
-</P>
-<P>END_RST -->
-</P>
-<OL><LI><!-- HTML_ONLY -->
-<A HREF = "Section_intro.html">Introduction</A> 
-
-<UL>  1.1 <A HREF = "Section_intro.html#intro_1">What is LAMMPS</A> 
-<BR>
-  1.2 <A HREF = "Section_intro.html#intro_2">LAMMPS features</A> 
-<BR>
-  1.3 <A HREF = "Section_intro.html#intro_3">LAMMPS non-features</A> 
-<BR>
-  1.4 <A HREF = "Section_intro.html#intro_4">Open source distribution</A> 
-<BR>
-  1.5 <A HREF = "Section_intro.html#intro_5">Acknowledgments and citations</A> 
-<BR></UL>
-<LI><A HREF = "Section_start.html">Getting started</A> 
-
-<UL>  2.1 <A HREF = "Section_start.html#start_1">What's in the LAMMPS distribution</A> 
-<BR>
-  2.2 <A HREF = "Section_start.html#start_2">Making LAMMPS</A> 
-<BR>
-  2.3 <A HREF = "Section_start.html#start_3">Making LAMMPS with optional packages</A> 
-<BR>
-  2.4 <A HREF = "Section_start.html#start_4">Building LAMMPS via the Make.py script</A> 
-<BR>
-  2.5 <A HREF = "Section_start.html#start_5">Building LAMMPS as a library</A> 
-<BR>
-  2.6 <A HREF = "Section_start.html#start_6">Running LAMMPS</A> 
-<BR>
-  2.7 <A HREF = "Section_start.html#start_7">Command-line options</A> 
-<BR>
-  2.8 <A HREF = "Section_start.html#start_8">Screen output</A> 
-<BR>
-  2.9 <A HREF = "Section_start.html#start_9">Tips for users of previous versions</A> 
-<BR></UL>
-<LI><A HREF = "Section_commands.html">Commands</A> 
-
-<UL>  3.1 <A HREF = "Section_commands.html#cmd_1">LAMMPS input script</A> 
-<BR>
-  3.2 <A HREF = "Section_commands.html#cmd_2">Parsing rules</A> 
-<BR>
-  3.3 <A HREF = "Section_commands.html#cmd_3">Input script structure</A> 
-<BR>
-  3.4 <A HREF = "Section_commands.html#cmd_4">Commands listed by category</A> 
-<BR>
-  3.5 <A HREF = "Section_commands.html#cmd_5">Commands listed alphabetically</A> 
-<BR></UL>
-<LI><A HREF = "Section_packages.html">Packages</A> 
-
-<UL>  4.1 <A HREF = "Section_packages.html#pkg_1">Standard packages</A> 
-<BR>
-  4.2 <A HREF = "Section_packages.html#pkg_2">User packages</A> 
-<BR></UL>
-<LI><A HREF = "Section_accelerate.html">Accelerating LAMMPS performance</A> 
-
-<UL>  5.1 <A HREF = "Section_accelerate.html#acc_1">Measuring performance</A> 
-<BR>
-  5.2 <A HREF = "Section_accelerate.html#acc_2">Algorithms and code options to boost performace</A> 
-<BR>
-  5.3 <A HREF = "Section_accelerate.html#acc_3">Accelerator packages with optimized styles</A> 
-<BR>
-<UL>    5.3.1 <A HREF = "accelerate_cuda.html">USER-CUDA package</A> 
-<BR>
-    5.3.2 <A HREF = "accelerate_gpu.html">GPU package</A> 
-<BR>
-    5.3.3 <A HREF = "accelerate_intel.html">USER-INTEL package</A> 
-<BR>
-    5.3.4 <A HREF = "accelerate_kokkos.html">KOKKOS package</A> 
-<BR>
-    5.3.5 <A HREF = "accelerate_omp.html">USER-OMP package</A> 
-<BR>
-    5.3.6 <A HREF = "accelerate_opt.html">OPT package</A> 
-<BR></UL>
-  5.4 <A HREF = "Section_accelerate.html#acc_4">Comparison of various accelerator packages</A> 
-<BR></UL>
-<LI><A HREF = "Section_howto.html">How-to discussions</A> 
-
-<UL>  6.1 <A HREF = "Section_howto.html#howto_1">Restarting a simulation</A> 
-<BR>
-  6.2 <A HREF = "Section_howto.html#howto_2">2d simulations</A> 
-<BR>
-  6.3 <A HREF = "Section_howto.html#howto_3">CHARMM and AMBER force fields</A> 
-<BR>
-  6.4 <A HREF = "Section_howto.html#howto_4">Running multiple simulations from one input script</A> 
-<BR>
-  6.5 <A HREF = "Section_howto.html#howto_5">Multi-replica simulations</A> 
-<BR>
-  6.6 <A HREF = "Section_howto.html#howto_6">Granular models</A> 
-<BR>
-  6.7 <A HREF = "Section_howto.html#howto_7">TIP3P water model</A> 
-<BR>
-  6.8 <A HREF = "Section_howto.html#howto_8">TIP4P water model</A> 
-<BR>
-  6.9 <A HREF = "Section_howto.html#howto_9">SPC water model</A> 
-<BR>
-  6.10 <A HREF = "Section_howto.html#howto_10">Coupling LAMMPS to other codes</A> 
-<BR>
-  6.11 <A HREF = "Section_howto.html#howto_11">Visualizing LAMMPS snapshots</A> 
-<BR>
-  6.12 <A HREF = "Section_howto.html#howto_12">Triclinic (non-orthogonal) simulation boxes</A> 
-<BR>
-  6.13 <A HREF = "Section_howto.html#howto_13">NEMD simulations</A> 
-<BR>
-  6.14 <A HREF = "Section_howto.html#howto_14">Finite-size spherical and aspherical particles</A> 
-<BR>
-  6.15 <A HREF = "Section_howto.html#howto_15">Output from LAMMPS (thermo, dumps, computes, fixes, variables)</A> 
-<BR>
-  6.16 <A HREF = "Section_howto.html#howto_16">Thermostatting, barostatting, and compute temperature</A> 
-<BR>
-  6.17 <A HREF = "Section_howto.html#howto_17">Walls</A> 
-<BR>
-  6.18 <A HREF = "Section_howto.html#howto_18">Elastic constants</A> 
-<BR>
-  6.19 <A HREF = "Section_howto.html#howto_19">Library interface to LAMMPS</A> 
-<BR>
-  6.20 <A HREF = "Section_howto.html#howto_20">Calculating thermal conductivity</A> 
-<BR>
-  6.21 <A HREF = "Section_howto.html#howto_21">Calculating viscosity</A> 
-<BR>
-  6.22 <A HREF = "Section_howto.html#howto_22">Calculating a diffusion coefficient</A> 
-<BR>
-  6.23 <A HREF = "Section_howto.html#howto_23">Using chunks to calculate system properties</A> 
-<BR>
-  6.24 <A HREF = "Section_howto.html#howto_24">Setting parameters for pppm/disp</A> 
-<BR>
-  6.25 <A HREF = "Section_howto.html#howto_25">Polarizable models</A> 
-<BR>
-  6.26 <A HREF = "Section_howto.html#howto_26">Adiabatic core/shell model</A> 
-<BR>
-  6.27 <A HREF = "Section_howto.html#howto_27">Drude induced dipoles</A> 
-<BR></UL>
-<LI><A HREF = "Section_example.html">Example problems</A> 
-
-<LI><A HREF = "Section_perf.html">Performance & scalability</A> 
-
-<LI><A HREF = "Section_tools.html">Additional tools</A> 
-
-<LI><A HREF = "Section_modify.html">Modifying & extending LAMMPS</A> 
-
-<UL>  10.1 <A HREF = "Section_modify.html#mod_1">Atom styles</A> 
-<BR>
-  10.2 <A HREF = "Section_modify.html#mod_2">Bond, angle, dihedral, improper potentials</A> 
-<BR>
-  10.3 <A HREF = "Section_modify.html#mod_3">Compute styles</A> 
-<BR>
-  10.4 <A HREF = "Section_modify.html#mod_4">Dump styles</A> 
-<BR>
-  10.5 <A HREF = "Section_modify.html#mod_5">Dump custom output options</A> 
-<BR>
-  10.6 <A HREF = "Section_modify.html#mod_6">Fix styles</A> 
-<BR>
-  10.7 <A HREF = "Section_modify.html#mod_7">Input script commands</A> 
-<BR>
-  10.8 <A HREF = "Section_modify.html#mod_8">Kspace computations</A> 
-<BR>
-  10.9 <A HREF = "Section_modify.html#mod_9">Minimization styles</A> 
-<BR>
-  10.10 <A HREF = "Section_modify.html#mod_10">Pairwise potentials</A> 
-<BR>
-  10.11 <A HREF = "Section_modify.html#mod_11">Region styles</A> 
-<BR>
-  10.12 <A HREF = "Section_modify.html#mod_12">Body styles</A> 
-<BR>
-  10.13 <A HREF = "Section_modify.html#mod_13">Thermodynamic output options</A> 
-<BR>
-  10.14 <A HREF = "Section_modify.html#mod_14">Variable options</A> 
-<BR>
-  10.15 <A HREF = "Section_modify.html#mod_15">Submitting new features for inclusion in LAMMPS</A> 
-<BR></UL>
-<LI><A HREF = "Section_python.html">Python interface</A> 
-
-<UL>  11.1 <A HREF = "Section_python.html#py_1">Overview of running LAMMPS from Python</A> 
-<BR>
-  11.2 <A HREF = "Section_python.html#py_2">Overview of using Python from a LAMMPS script</A> 
-<BR>
-  11.3 <A HREF = "Section_python.html#py_3">Building LAMMPS as a shared library</A> 
-<BR>
-  11.4 <A HREF = "Section_python.html#py_4">Installing the Python wrapper into Python</A> 
-<BR>
-  11.5 <A HREF = "Section_python.html#py_5">Extending Python with MPI to run in parallel</A> 
-<BR>
-  11.6 <A HREF = "Section_python.html#py_6">Testing the Python-LAMMPS interface</A> 
-<BR>
-  11.7 <A HREF = "py_7">Using LAMMPS from Python</A> 
-<BR>
-  11.8 <A HREF = "py_8">Example Python scripts that use LAMMPS</A> 
-<BR></UL>
-<LI><A HREF = "Section_errors.html">Errors</A> 
-
-<UL>  12.1 <A HREF = "Section_errors.html#err_1">Common problems</A> 
-<BR>
-  12.2 <A HREF = "Section_errors.html#err_2">Reporting bugs</A> 
-<BR>
-  12.3 <A HREF = "Section_errors.html#err_3">Error & warning messages</A> 
-<BR></UL>
-<LI><A HREF = "Section_history.html">Future and history</A> 
-
-<UL>  13.1 <A HREF = "Section_history.html#hist_1">Coming attractions</A> 
-<BR>
-  13.2 <A HREF = "Section_history.html#hist_2">Past versions</A> 
-<BR></UL>
-
-</OL>
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-<!-- END_HTML_ONLY -->
-
-</BODY>
-
-</HTML>
+we can improve the LAMMPS documentation.</p>
+<p>Once you are familiar with LAMMPS, you may want to bookmark <a class="reference internal" href="Section_commands.html#comm"><span>this page</span></a> at Section_commands.html#comm since
+it gives quick access to documentation for all LAMMPS commands.</p>
+<p><a class="reference external" href="Manual.pdf">PDF file</a> of the entire manual, generated by
+<a class="reference external" href="http://freecode.com/projects/htmldoc">htmldoc</a></p>
+<div class="toctree-wrapper compound">
+<ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="Section_intro.html#what-is-lammps">1.1. What is LAMMPS</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_intro.html#lammps-features">1.2. LAMMPS features</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_intro.html#lammps-non-features">1.3. LAMMPS non-features</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_intro.html#open-source-distribution">1.4. Open source distribution</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_intro.html#acknowledgments-and-citations">1.5. Acknowledgments and citations</a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="Section_start.html#what-s-in-the-lammps-distribution">2.1. What&#8217;s in the LAMMPS distribution</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_start.html#making-lammps">2.2. Making LAMMPS</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_start.html#making-lammps-with-optional-packages">2.3. Making LAMMPS with optional packages</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_start.html#building-lammps-via-the-make-py-script">2.4. Building LAMMPS via the Make.py script</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_start.html#building-lammps-as-a-library">2.5. Building LAMMPS as a library</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_start.html#running-lammps">2.6. Running LAMMPS</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_start.html#command-line-options">2.7. Command-line options</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_start.html#lammps-screen-output">2.8. LAMMPS screen output</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_start.html#tips-for-users-of-previous-lammps-versions">2.9. Tips for users of previous LAMMPS versions</a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="Section_commands.html#lammps-input-script">3.1. LAMMPS input script</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_commands.html#parsing-rules">3.2. Parsing rules</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_commands.html#input-script-structure">3.3. Input script structure</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_commands.html#commands-listed-by-category">3.4. Commands listed by category</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_commands.html#individual-commands">3.5. Individual commands</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_commands.html#fix-styles">3.6. Fix styles</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_commands.html#compute-styles">3.7. Compute styles</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_commands.html#pair-style-potentials">3.8. Pair_style potentials</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_commands.html#bond-style-potentials">3.9. Bond_style potentials</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_commands.html#angle-style-potentials">3.10. Angle_style potentials</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_commands.html#dihedral-style-potentials">3.11. Dihedral_style potentials</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_commands.html#improper-style-potentials">3.12. Improper_style potentials</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_commands.html#kspace-solvers">3.13. Kspace solvers</a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#standard-packages">4.1. Standard packages</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-packages">4.2. User packages</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-atc-package">4.3. USER-ATC package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-awpmd-package">4.4. USER-AWPMD package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-cg-cmm-package">4.5. USER-CG-CMM package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-colvars-package">4.6. USER-COLVARS package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-cuda-package">4.7. USER-CUDA package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-diffraction-package">4.8. USER-DIFFRACTION package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-drude-package">4.9. USER-DRUDE package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-eff-package">4.10. USER-EFF package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-fep-package">4.11. USER-FEP package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-intel-package">4.12. USER-INTEL package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-lb-package">4.13. USER-LB package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-misc-package">4.14. USER-MISC package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-molfile-package">4.15. USER-MOLFILE package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-omp-package">4.16. USER-OMP package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-phonon-package">4.17. USER-PHONON package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-qmmm-package">4.18. USER-QMMM package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-qtb-package">4.19. USER-QTB package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-reaxc-package">4.20. USER-REAXC package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_packages.html#user-sph-package">4.21. USER-SPH package</a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="Section_accelerate.html#measuring-performance">5.1. Measuring performance</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_accelerate.html#general-strategies">5.2. General strategies</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_accelerate.html#packages-with-optimized-styles">5.3. Packages with optimized styles</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_accelerate.html#comparison-of-various-accelerator-packages">5.4. Comparison of various accelerator packages</a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#restarting-a-simulation">6.1. Restarting a simulation</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#d-simulations">6.2. 2d simulations</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#charmm-amber-and-dreiding-force-fields">6.3. CHARMM, AMBER, and DREIDING force fields</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#running-multiple-simulations-from-one-input-script">6.4. Running multiple simulations from one input script</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#multi-replica-simulations">6.5. Multi-replica simulations</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#granular-models">6.6. Granular models</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#tip3p-water-model">6.7. TIP3P water model</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#tip4p-water-model">6.8. TIP4P water model</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#spc-water-model">6.9. SPC water model</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#coupling-lammps-to-other-codes">6.10. Coupling LAMMPS to other codes</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#visualizing-lammps-snapshots">6.11. Visualizing LAMMPS snapshots</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#triclinic-non-orthogonal-simulation-boxes">6.12. Triclinic (non-orthogonal) simulation boxes</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#nemd-simulations">6.13. NEMD simulations</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#finite-size-spherical-and-aspherical-particles">6.14. Finite-size spherical and aspherical particles</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#output-from-lammps-thermo-dumps-computes-fixes-variables">6.15. Output from LAMMPS (thermo, dumps, computes, fixes, variables)</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#thermostatting-barostatting-and-computing-temperature">6.16. Thermostatting, barostatting, and computing temperature</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#walls">6.17. Walls</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#elastic-constants">6.18. Elastic constants</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#library-interface-to-lammps">6.19. Library interface to LAMMPS</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#calculating-thermal-conductivity">6.20. Calculating thermal conductivity</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#calculating-viscosity">6.21. Calculating viscosity</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#calculating-a-diffusion-coefficient">6.22. Calculating a diffusion coefficient</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#using-chunks-to-calculate-system-properties">6.23. Using chunks to calculate system properties</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#setting-parameters-for-the-kspace-style-pppm-disp-command">6.24. Setting parameters for the <code class="docutils literal"><span class="pre">kspace_style</span> <span class="pre">pppm/disp</span></code> command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#polarizable-models">6.25. Polarizable models</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#adiabatic-core-shell-model">6.26. Adiabatic core/shell model</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_howto.html#drude-induced-dipoles">6.27. Drude induced dipoles</a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#amber2lmp-tool">9.1. amber2lmp tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#binary2txt-tool">9.2. binary2txt tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#ch2lmp-tool">9.3. ch2lmp tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#chain-tool">9.4. chain tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#colvars-tools">9.5. colvars tools</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#createatoms-tool">9.6. createatoms tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#data2xmovie-tool">9.7. data2xmovie tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#eam-database-tool">9.8. eam database tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#eam-generate-tool">9.9. eam generate tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#eff-tool">9.10. eff tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#emacs-tool">9.11. emacs tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#fep-tool">9.12. fep tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#i-pi-tool">9.13. i-pi tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#ipp-tool">9.14. ipp tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#kate-tool">9.15. kate tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#lmp2arc-tool">9.16. lmp2arc tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#lmp2cfg-tool">9.17. lmp2cfg tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#lmp2vmd-tool">9.18. lmp2vmd tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#matlab-tool">9.19. matlab tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#micelle2d-tool">9.20. micelle2d tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#moltemplate-tool">9.21. moltemplate tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#msi2lmp-tool">9.22. msi2lmp tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#phonon-tool">9.23. phonon tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#polymer-bonding-tool">9.24. polymer bonding tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#pymol-asphere-tool">9.25. pymol_asphere tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#python-tool">9.26. python tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#reax-tool">9.27. reax tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#restart2data-tool">9.28. restart2data tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#vim-tool">9.29. vim tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#xmgrace-tool">9.30. xmgrace tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_tools.html#xmovie-tool">9.31. xmovie tool</a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#atom-styles">10.1. Atom styles</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#bond-angle-dihedral-improper-potentials">10.2. Bond, angle, dihedral, improper potentials</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#compute-styles">10.3. Compute styles</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#dump-styles">10.4. Dump styles</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#dump-custom-output-options">10.5. Dump custom output options</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#fix-styles">10.6. Fix styles</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#input-script-commands">10.7. Input script commands</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#kspace-computations">10.8. Kspace computations</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#minimization-styles">10.9. Minimization styles</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#pairwise-potentials">10.10. Pairwise potentials</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#region-styles">10.11. Region styles</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#body-styles">10.12. Body styles</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#thermodynamic-output-options">10.13. Thermodynamic output options</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#variable-options">10.14. Variable options</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_modify.html#submitting-new-features-for-inclusion-in-lammps">10.15. Submitting new features for inclusion in LAMMPS</a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="Section_python.html#overview-of-running-lammps-from-python">11.1. Overview of running LAMMPS from Python</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_python.html#overview-of-using-python-from-a-lammps-script">11.2. Overview of using Python from a LAMMPS script</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_python.html#building-lammps-as-a-shared-library">11.3. Building LAMMPS as a shared library</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_python.html#installing-the-python-wrapper-into-python">11.4. Installing the Python wrapper into Python</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_python.html#extending-python-with-mpi-to-run-in-parallel">11.5. Extending Python with MPI to run in parallel</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_python.html#testing-the-python-lammps-interface">11.6. Testing the Python-LAMMPS interface</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_python.html#using-lammps-from-python">11.7. Using LAMMPS from Python</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_python.html#example-python-scripts-that-use-lammps">11.8. Example Python scripts that use LAMMPS</a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="Section_errors.html#common-problems">12.1. Common problems</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_errors.html#reporting-bugs">12.2. Reporting bugs</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_errors.html#error-warning-messages">12.3. Error &amp; warning messages</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_errors.html#error">12.4. Errors:</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_errors.html#warnings">12.5. Warnings:</a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="Section_history.html#coming-attractions">13.1. Coming attractions</a></li>
+<li class="toctree-l2"><a class="reference internal" href="Section_history.html#past-versions">13.2. Past versions</a></li>
+</ul>
+</li>
+</ul>
+</div>
+</div>
+</div>
+<div class="section" id="indices-and-tables">
+<h1>Indices and tables<a class="headerlink" href="#indices-and-tables" title="Permalink to this headline">¶</a></h1>
+<ul class="simple">
+<li><a class="reference internal" href="genindex.html"><span>Index</span></a></li>
+<li><a class="reference internal" href="search.html"><span>Search Page</span></a></li>
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diff --git a/doc/Manual.txt b/doc/Manual.txt
index b8fa72bd4f..2b2ebfae73 100644
--- a/doc/Manual.txt
+++ b/doc/Manual.txt
@@ -85,7 +85,7 @@ it gives quick access to documentation for all LAMMPS commands.
 
 .. toctree::
    :maxdepth: 2
-   :numbered: // comment
+   :numbered:
    
    Section_intro
    Section_start
@@ -105,8 +105,8 @@ it gives quick access to documentation for all LAMMPS commands.
 Indices and tables
 ==================
 
-* :ref:`genindex` // comment
-* :ref:`search` // comment
+* :ref:`genindex`
+* :ref:`search`
    
 END_RST -->
 
diff --git a/doc/Section_accelerate.html b/doc/Section_accelerate.html
index 7a5b054aaa..0737f4bea1 100644
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+++ b/doc/Section_accelerate.html
@@ -1,84 +1,197 @@
-<HTML>
-<CENTER><A HREF = "Section_packages.html">Previous Section</A> - <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> -
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1 current"><a class="current reference internal" href="">5. Accelerating LAMMPS performance</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="#measuring-performance">5.1. Measuring performance</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#general-strategies">5.2. General strategies</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#packages-with-optimized-styles">5.3. Packages with optimized styles</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#comparison-of-various-accelerator-packages">5.4. Comparison of various accelerator packages</a><ul>
+<li class="toctree-l3"><a class="reference internal" href="#examples">5.4.1. Examples</a></li>
+</ul>
+</li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-<H3>5. Accelerating LAMMPS performance 
-</H3>
-<P>This section describes various methods for improving LAMMPS
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+            
+  <div class="section" id="accelerating-lammps-performance">
+<h1>5. Accelerating LAMMPS performance<a class="headerlink" href="#accelerating-lammps-performance" title="Permalink to this headline">¶</a></h1>
+<p>This section describes various methods for improving LAMMPS
 performance for different classes of problems running on different
-kinds of machines.
-</P>
-<P>There are two thrusts to the discussion that follows.  The
+kinds of machines.</p>
+<p>There are two thrusts to the discussion that follows.  The
 first is using code options that implement alternate algorithms
 that can speed-up a simulation.  The second is to use one
 of the several accelerator packages provided with LAMMPS that
 contain code optimized for certain kinds of hardware, including
-multi-core CPUs, GPUs, and Intel Xeon Phi coprocessors.
-</P>
-<UL><LI>5.1 <A HREF = "#acc_1">Measuring performance</A> 
-
-<LI>5.2 <A HREF = "#acc_2">Algorithms and code options to boost performace</A> 
-
-<LI>5.3 <A HREF = "#acc_3">Accelerator packages with optimized styles</A> 
-
-<UL><LI>    5.3.1 <A HREF = "accelerate_cuda.html">USER-CUDA package</A> 
-
-<LI>    5.3.2 <A HREF = "accelerate_gpu.html">GPU package</A> 
-
-<LI>    5.3.3 <A HREF = "accelerate_intel.html">USER-INTEL package</A> 
-
-<LI>    5.3.4 <A HREF = "accelerate_kokkos.html">KOKKOS package</A> 
-
-<LI>    5.3.5 <A HREF = "accelerate_omp.html">USER-OMP package</A> 
-
-<LI>    5.3.6 <A HREF = "accelerate_opt.html">OPT package</A> 
-</UL>
-<LI>5.4 <A HREF = "#acc_4">Comparison of various accelerator packages</A> 
-</UL>
-<P>The <A HREF = "http://lammps.sandia.gov/bench.html">Benchmark page</A> of the LAMMPS
+multi-core CPUs, GPUs, and Intel Xeon Phi coprocessors.</p>
+<ul class="simple">
+<li>5.1 <a class="reference internal" href="#acc-1"><span>Measuring performance</span></a></li>
+<li>5.2 <a class="reference internal" href="#acc-2"><span>Algorithms and code options to boost performace</span></a></li>
+<li>5.3 <a class="reference internal" href="#acc-3"><span>Accelerator packages with optimized styles</span></a></li>
+<li>5.3.1 <a class="reference internal" href="accelerate_cuda.html"><em>USER-CUDA package</em></a></li>
+<li>5.3.2 <a class="reference internal" href="accelerate_gpu.html"><em>GPU package</em></a></li>
+<li>5.3.3 <a class="reference internal" href="accelerate_intel.html"><em>USER-INTEL package</em></a></li>
+<li>5.3.4 <a class="reference internal" href="accelerate_kokkos.html"><em>KOKKOS package</em></a></li>
+<li>5.3.5 <a class="reference internal" href="accelerate_omp.html"><em>USER-OMP package</em></a></li>
+<li>5.3.6 <a class="reference internal" href="accelerate_opt.html"><em>OPT package</em></a></li>
+<li>5.4 <a class="reference internal" href="#acc-4"><span>Comparison of various accelerator packages</span></a></li>
+</ul>
+<p>The <a class="reference external" href="http://lammps.sandia.gov/bench.html">Benchmark page</a> of the LAMMPS
 web site gives performance results for the various accelerator
 packages discussed in Section 5.2, for several of the standard LAMMPS
 benchmark problems, as a function of problem size and number of
-compute nodes, on different hardware platforms.
-</P>
-<HR>
-
-<HR>
-
-<H4><A NAME = "acc_1"></A>5.1 Measuring performance 
-</H4>
-<P>Before trying to make your simulation run faster, you should
-understand how it currently performs and where the bottlenecks are.
-</P>
-<P>The best way to do this is run the your system (actual number of
+compute nodes, on different hardware platforms.</p>
+<div class="section" id="measuring-performance">
+<span id="acc-1"></span><h2>5.1. Measuring performance<a class="headerlink" href="#measuring-performance" title="Permalink to this headline">¶</a></h2>
+<p>Before trying to make your simulation run faster, you should
+understand how it currently performs and where the bottlenecks are.</p>
+<p>The best way to do this is run the your system (actual number of
 atoms) for a modest number of timesteps (say 100 steps) on several
 different processor counts, including a single processor if possible.
 Do this for an equilibrium version of your system, so that the
 100-step timings are representative of a much longer run.  There is
 typically no need to run for 1000s of timesteps to get accurate
-timings; you can simply extrapolate from short runs.
-</P>
-<P>For the set of runs, look at the timing data printed to the screen and
-log file at the end of each LAMMPS run.  <A HREF = "Section_start.html#start_8">This
-section</A> of the manual has an overview.
-</P>
-<P>Running on one (or a few processors) should give a good estimate of
+timings; you can simply extrapolate from short runs.</p>
+<p>For the set of runs, look at the timing data printed to the screen and
+log file at the end of each LAMMPS run.  <a class="reference internal" href="Section_start.html#start-8"><span>This section</span></a> of the manual has an overview.</p>
+<p>Running on one (or a few processors) should give a good estimate of
 the serial performance and what portions of the timestep are taking
 the most time.  Running the same problem on a few different processor
 counts should give an estimate of parallel scalability.  I.e. if the
 simulation runs 16x faster on 16 processors, its 100% parallel
-efficient; if it runs 8x faster on 16 processors, it's 50% efficient.
-</P>
-<P>The most important data to look at in the timing info is the timing
+efficient; if it runs 8x faster on 16 processors, it&#8217;s 50% efficient.</p>
+<p>The most important data to look at in the timing info is the timing
 breakdown and relative percentages.  For example, trying different
 options for speeding up the long-range solvers will have little impact
 if they only consume 10% of the run time.  If the pairwise time is
@@ -88,50 +201,49 @@ you increase the processor count gives you a sense of how different
 operations within the timestep are scaling.  Note that if you are
 running with a Kspace solver, there is additional output on the
 breakdown of the Kspace time.  For PPPM, this includes the fraction
-spent on FFTs, which can be communication intensive.
-</P>
-<P>Another important detail in the timing info are the histograms of
+spent on FFTs, which can be communication intensive.</p>
+<p>Another important detail in the timing info are the histograms of
 atoms counts and neighbor counts.  If these vary widely across
 processors, you have a load-imbalance issue.  This often results in
 inaccurate relative timing data, because processors have to wait when
 communication occurs for other processors to catch up.  Thus the
-reported times for "Communication" or "Other" may be higher than they
+reported times for &#8220;Communication&#8221; or &#8220;Other&#8221; may be higher than they
 really are, due to load-imbalance.  If this is an issue, you can
 uncomment the MPI_Barrier() lines in src/timer.cpp, and recompile
-LAMMPS, to obtain synchronized timings.
-</P>
-<HR>
-
-<H4><A NAME = "acc_2"></A>5.2 General strategies 
-</H4>
-<P>NOTE: this section 5.2 is still a work in progress
-</P>
-<P>Here is a list of general ideas for improving simulation performance.
+LAMMPS, to obtain synchronized timings.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="general-strategies">
+<span id="acc-2"></span><h2>5.2. General strategies<a class="headerlink" href="#general-strategies" title="Permalink to this headline">¶</a></h2>
+<div class="admonition note">
+<p class="first admonition-title">Note</p>
+<p class="last">this section 5.2 is still a work in progress</p>
+</div>
+<p>Here is a list of general ideas for improving simulation performance.
 Most of them are only applicable to certain models and certain
 bottlenecks in the current performance, so let the timing data you
 generate be your guide.  It is hard, if not impossible, to predict how
 much difference these options will make, since it is a function of
 problem size, number of processors used, and your machine.  There is
 no substitute for identifying performance bottlenecks, and trying out
-various options.
-</P>
-<UL><LI>rRESPA
-<LI>2-FFT PPPM
-<LI>Staggered PPPM
-<LI>single vs double PPPM
-<LI>partial charge PPPM
-<LI>verlet/split run style
-<LI>processor command for proc layout and numa layout
-<LI>load-balancing: balance and fix balance 
-</UL>
-<P>2-FFT PPPM, also called <I>analytic differentiation</I> or <I>ad</I> PPPM, uses
-2 FFTs instead of the 4 FFTs used by the default <I>ik differentiation</I>
+various options.</p>
+<ul class="simple">
+<li>rRESPA</li>
+<li>2-FFT PPPM</li>
+<li>Staggered PPPM</li>
+<li>single vs double PPPM</li>
+<li>partial charge PPPM</li>
+<li>verlet/split run style</li>
+<li>processor command for proc layout and numa layout</li>
+<li>load-balancing: balance and fix balance</li>
+</ul>
+<p>2-FFT PPPM, also called <em>analytic differentiation</em> or <em>ad</em> PPPM, uses
+2 FFTs instead of the 4 FFTs used by the default <em>ik differentiation</em>
 PPPM. However, 2-FFT PPPM also requires a slightly larger mesh size to
 achieve the same accuracy as 4-FFT PPPM. For problems where the FFT
 cost is the performance bottleneck (typically large problems running
-on many processors), 2-FFT PPPM may be faster than 4-FFT PPPM.
-</P>
-<P>Staggered PPPM performs calculations using two different meshes, one
+on many processors), 2-FFT PPPM may be faster than 4-FFT PPPM.</p>
+<p>Staggered PPPM performs calculations using two different meshes, one
 shifted slightly with respect to the other.  This can reduce force
 aliasing errors and increase the accuracy of the method, but also
 doubles the amount of work required. For high relative accuracy, using
@@ -143,194 +255,233 @@ time. For example, the rhodopsin benchmark was run on a single
 processor, and results for kspace time vs. relative accuracy for the
 different methods are shown in the figure below.  For this system,
 staggered PPPM (using ik differentiation) becomes useful when using a
-relative accuracy of slightly greater than 1e-5 and above.
-</P>
-<CENTER><IMG SRC = "JPG/rhodo_staggered.jpg">
-</CENTER>
-<P>IMPORTANT NOTE: Using staggered PPPM may not give the same increase in
+relative accuracy of slightly greater than 1e-5 and above.</p>
+<img alt="_images/rhodo_staggered.jpg" class="align-center" src="_images/rhodo_staggered.jpg" />
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Using staggered PPPM may not give the same increase in
 accuracy of energy and pressure as it does in forces, so some caution
 must be used if energy and/or pressure are quantities of interest,
-such as when using a barostat.
-</P>
-<HR>
-
-<H4><A NAME = "acc_3"></A>5.3 Packages with optimized styles 
-</H4>
-<P>Accelerated versions of various <A HREF = "pair_style.html">pair_style</A>,
-<A HREF = "fix.html">fixes</A>, <A HREF = "compute.html">computes</A>, and other commands have
+such as when using a barostat.</p>
+</div>
+<hr class="docutils" />
+</div>
+<div class="section" id="packages-with-optimized-styles">
+<span id="acc-3"></span><h2>5.3. Packages with optimized styles<a class="headerlink" href="#packages-with-optimized-styles" title="Permalink to this headline">¶</a></h2>
+<p>Accelerated versions of various <a class="reference internal" href="pair_style.html"><em>pair_style</em></a>,
+<a class="reference internal" href="fix.html"><em>fixes</em></a>, <a class="reference internal" href="compute.html"><em>computes</em></a>, and other commands have
 been added to LAMMPS, which will typically run faster than the
 standard non-accelerated versions.  Some require appropriate hardware
 to be present on your system, e.g. GPUs or Intel Xeon Phi
-coprocessors.
-</P>
-<P>All of these commands are in packages provided with LAMMPS.  An
-overview of packages is give in <A HREF = "Section_packages.html">Section
-packages</A>.  These are the accelerator packages
-currently in LAMMPS, either as standard or user packages:
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD ><A HREF = "accelerate_cuda.html">USER-CUDA</A> </TD><TD > for NVIDIA GPUs</TD></TR>
-<TR><TD ><A HREF = "accelerate_gpu.html">GPU</A> </TD><TD > for NVIDIA GPUs as well as OpenCL support</TD></TR>
-<TR><TD ><A HREF = "accelerate_intel.html">USER-INTEL</A> </TD><TD > for Intel CPUs and Intel Xeon Phi</TD></TR>
-<TR><TD ><A HREF = "accelerate_kokkos.html">KOKKOS</A> </TD><TD > for GPUs, Intel Xeon Phi, and OpenMP threading</TD></TR>
-<TR><TD ><A HREF = "accelerate_omp.html">USER-OMP</A> </TD><TD > for OpenMP threading</TD></TR>
-<TR><TD ><A HREF = "accelerate_opt.html">OPT</A> </TD><TD > generic CPU optimizations 
-</TD></TR></TABLE></DIV>
-
-<P>Any accelerated style has the same name as the corresponding standard
+coprocessors.</p>
+<p>All of these commands are in packages provided with LAMMPS.  An
+overview of packages is give in <a class="reference internal" href="Section_packages.html"><em>Section packages</em></a>.  These are the accelerator packages
+currently in LAMMPS, either as standard or user packages:</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="44%" />
+<col width="56%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td><a class="reference internal" href="accelerate_cuda.html"><em>USER-CUDA</em></a></td>
+<td>for NVIDIA GPUs</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="accelerate_gpu.html"><em>GPU</em></a></td>
+<td>for NVIDIA GPUs as well as OpenCL support</td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="accelerate_intel.html"><em>USER-INTEL</em></a></td>
+<td>for Intel CPUs and Intel Xeon Phi</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="accelerate_kokkos.html"><em>KOKKOS</em></a></td>
+<td>for GPUs, Intel Xeon Phi, and OpenMP threading</td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="accelerate_omp.html"><em>USER-OMP</em></a></td>
+<td>for OpenMP threading</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="accelerate_opt.html"><em>OPT</em></a></td>
+<td>generic CPU optimizations</td>
+</tr>
+</tbody>
+</table>
+<p>Any accelerated style has the same name as the corresponding standard
 style, except that a suffix is appended.  Otherwise, the syntax for
 the command that uses the style is identical, their functionality is
 the same, and the numerical results it produces should also be the
-same, except for precision and round-off effects.
-</P>
-<P>For example, all of these styles are accelerated variants of the
-Lennard-Jones <A HREF = "pair_lj.html">pair_style lj/cut</A>:
-</P>
-<UL><LI><A HREF = "pair_lj.html">pair_style lj/cut/cuda</A>
-<LI><A HREF = "pair_lj.html">pair_style lj/cut/gpu</A>
-<LI><A HREF = "pair_lj.html">pair_style lj/cut/intel</A>
-<LI><A HREF = "pair_lj.html">pair_style lj/cut/kk</A>
-<LI><A HREF = "pair_lj.html">pair_style lj/cut/omp</A>
-<LI><A HREF = "pair_lj.html">pair_style lj/cut/opt</A> 
-</UL>
-<P>To see what accelerate styles are currently available, see
-<A HREF = "Section_commands.html#cmd_5">Section_commands 5</A> of the manual.  The
-doc pages for individual commands (e.g. <A HREF = "pair_lj.html">pair lj/cut</A> or
-<A HREF = "fix_nve.html">fix nve</A>) also list any accelerated variants available
-for that style.
-</P>
-<P>To use an accelerator package in LAMMPS, and one or more of the styles
+same, except for precision and round-off effects.</p>
+<p>For example, all of these styles are accelerated variants of the
+Lennard-Jones <a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut</em></a>:</p>
+<ul class="simple">
+<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/cuda</em></a></li>
+<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/gpu</em></a></li>
+<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/intel</em></a></li>
+<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/kk</em></a></li>
+<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/omp</em></a></li>
+<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/opt</em></a></li>
+</ul>
+<p>To see what accelerate styles are currently available, see
+<a class="reference internal" href="Section_commands.html#cmd-5"><span>Section_commands 5</span></a> of the manual.  The
+doc pages for individual commands (e.g. <a class="reference internal" href="pair_lj.html"><em>pair lj/cut</em></a> or
+<a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>) also list any accelerated variants available
+for that style.</p>
+<p>To use an accelerator package in LAMMPS, and one or more of the styles
 it provides, follow these general steps.  Details vary from package to
 package and are explained in the individual accelerator doc pages,
-listed above:
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD >build the accelerator library </TD><TD >  only for USER-CUDA and GPU packages </TD></TR>
-<TR><TD >install the accelerator package </TD><TD >  make yes-opt, make yes-user-intel, etc </TD></TR>
-<TR><TD >add compile/link flags to Makefile.machine </TD><TD >  in src/MAKE, <br>  only for USER-INTEL, KOKKOS, USER-OMP packages </TD></TR>
-<TR><TD >re-build LAMMPS </TD><TD >  make machine </TD></TR>
-<TR><TD >run a LAMMPS simulation </TD><TD >  lmp_machine < in.script </TD></TR>
-<TR><TD >enable the accelerator package </TD><TD >  via "-c on" and "-k on" <A HREF = "Section_start.html#start_7">command-line switches</A>, <br>  only for USER-CUDA and KOKKOS packages </TD></TR>
-<TR><TD >set any needed options for the package </TD><TD >  via "-pk" <A HREF = "Section_start.html#start_7">command-line switch</A> or  <A HREF = "package.html">package</A> command, <br>  only if defaults need to be changed </TD></TR>
-<TR><TD >use accelerated styles in your input script </TD><TD >  via "-sf" <A HREF = "Section_start.html#start_7">command-line switch</A> or  <A HREF = "suffix.html">suffix</A> command 
-</TD></TR></TABLE></DIV>
-
-<P>The first 4 steps can be done as a single command, using the
-src/Make.py tool.  The Make.py tool is discussed in <A HREF = "Section_start.html#start_4">Section
-2.4</A> of the manual, and its use is
+listed above:</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="26%" />
+<col width="74%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>build the accelerator library</td>
+<td>only for USER-CUDA and GPU packages</td>
+</tr>
+<tr class="row-even"><td>install the accelerator package</td>
+<td>make yes-opt, make yes-user-intel, etc</td>
+</tr>
+</tbody>
+</table>
+<div class="line-block">
+<div class="line">install the accelerator package             | make yes-opt, make yes-user-intel, etc                                                                                           |</div>
+</div>
+<blockquote>
+<div>only for USER-INTEL, KOKKOS, USER-OMP packages                                                               |</div></blockquote>
+<table border="1" class="docutils">
+<colgroup>
+<col width="26%" />
+<col width="74%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>re-build LAMMPS</td>
+<td>make machine</td>
+</tr>
+<tr class="row-even"><td>run a LAMMPS simulation</td>
+<td>lmp_machine &lt; in.script</td>
+</tr>
+</tbody>
+</table>
+<div class="line-block">
+<div class="line">run a LAMMPS simulation                     | lmp_machine &lt; in.script                                                                                                          |</div>
+</div>
+<blockquote>
+<div>only for USER-CUDA and KOKKOS packages                    |</div></blockquote>
+<blockquote>
+<div><a class="reference internal" href="package.html"><em>package</em></a> command, &lt;br&gt;
+only if defaults need to be changed |</div></blockquote>
+<blockquote>
+<div><a class="reference internal" href="suffix.html"><em>suffix</em></a> command                                               |</div></blockquote>
+<table border="1" class="docutils">
+<colgroup>
+</colgroup>
+<tbody valign="top">
+</tbody>
+</table>
+<p>The first 4 steps can be done as a single command, using the
+src/Make.py tool.  The Make.py tool is discussed in <a class="reference internal" href="Section_start.html#start-4"><span>Section 2.4</span></a> of the manual, and its use is
 illustrated in the individual accelerator sections.  Typically these
 steps only need to be done once, to create an executable that uses one
-or more accelerator packages.
-</P>
-<P>The last 4 steps can all be done from the command-line when LAMMPS is
+or more accelerator packages.</p>
+<p>The last 4 steps can all be done from the command-line when LAMMPS is
 launched, without changing your input script, as illustrated in the
 individual accelerator sections.  Or you can add
-<A HREF = "package.html">package</A> and <A HREF = "suffix.html">suffix</A> commands to your input
-script.
-</P>
-<P>IMPORTANT NOTE: With a few exceptions, you can build a single LAMMPS
+<a class="reference internal" href="package.html"><em>package</em></a> and <a class="reference internal" href="suffix.html"><em>suffix</em></a> commands to your input
+script.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">With a few exceptions, you can build a single LAMMPS
 executable with all its accelerator packages installed.  Note that the
 USER-INTEL and KOKKOS packages require you to choose one of their
 options when building.  I.e. CPU or Phi for USER-INTEL.  OpenMP, Cuda,
 or Phi for KOKKOS.  Here are the exceptions; you cannot build a single
-executable with:
-</P>
-<UL><LI>both the USER-INTEL Phi and KOKKOS Phi options
-<LI>the USER-INTEL Phi or Kokkos Phi option, and either the USER-CUDA or GPU packages 
-</UL>
-<P>See the examples/accelerate/README and make.list files for sample
+executable with:</p>
+</div>
+<ul class="simple">
+<li>both the USER-INTEL Phi and KOKKOS Phi options</li>
+<li>the USER-INTEL Phi or Kokkos Phi option, and either the USER-CUDA or GPU packages</li>
+</ul>
+<p>See the examples/accelerate/README and make.list files for sample
 Make.py commands that build LAMMPS with any or all of the accelerator
 packages.  As an example, here is a command that builds with all the
 GPU related packages installed (USER-CUDA, GPU, KOKKOS with Cuda),
 including settings to build the needed auxiliary USER-CUDA and GPU
-libraries for Kepler GPUs:
-</P>
-<PRE>Make.py -j 16 -p omp gpu cuda kokkos -cc nvcc wrap=mpi   -cuda mode=double arch=35 -gpu mode=double arch=35 \  -kokkos cuda arch=35 lib-all file mpi 
-</PRE>
-<P>The examples/accelerate directory also has input scripts that can be
+libraries for Kepler GPUs:</p>
+<pre class="literal-block">
+Make.py -j 16 -p omp gpu cuda kokkos -cc nvcc wrap=mpi   -cuda mode=double arch=35 -gpu mode=double arch=35  -kokkos cuda arch=35 lib-all file mpi
+</pre>
+<p>The examples/accelerate directory also has input scripts that can be
 used with all of the accelerator packages.  See its README file for
-details.
-</P>
-<P>Likewise, the bench directory has FERMI and KEPLER and PHI
+details.</p>
+<p>Likewise, the bench directory has FERMI and KEPLER and PHI
 sub-directories with Make.py commands and input scripts for using all
 the accelerator packages on various machines.  See the README files in
-those dirs.
-</P>
-<P>As mentioned above, the <A HREF = "http://lammps.sandia.gov/bench.html">Benchmark
-page</A> of the LAMMPS web site gives
+those dirs.</p>
+<p>As mentioned above, the <a class="reference external" href="http://lammps.sandia.gov/bench.html">Benchmark page</a> of the LAMMPS web site gives
 performance results for the various accelerator packages for several
 of the standard LAMMPS benchmark problems, as a function of problem
-size and number of compute nodes, on different hardware platforms.
-</P>
-<P>Here is a brief summary of what the various packages provide.  Details
-are in the individual accelerator sections.
-</P>
-<UL><LI>Styles with a "cuda" or "gpu" suffix are part of the USER-CUDA or GPU
+size and number of compute nodes, on different hardware platforms.</p>
+<p>Here is a brief summary of what the various packages provide.  Details
+are in the individual accelerator sections.</p>
+<ul class="simple">
+<li>Styles with a &#8220;cuda&#8221; or &#8220;gpu&#8221; suffix are part of the USER-CUDA or GPU
 packages, and can be run on NVIDIA GPUs.  The speed-up on a GPU
 depends on a variety of factors, discussed in the accelerator
-sections. 
-
-<LI>Styles with an "intel" suffix are part of the USER-INTEL
+sections.</li>
+<li>Styles with an &#8220;intel&#8221; suffix are part of the USER-INTEL
 package. These styles support vectorized single and mixed precision
 calculations, in addition to full double precision.  In extreme cases,
 this can provide speedups over 3.5x on CPUs.  The package also
-supports acceleration in "offload" mode to Intel(R) Xeon Phi(TM)
+supports acceleration in &#8220;offload&#8221; mode to Intel(R) Xeon Phi(TM)
 coprocessors.  This can result in additional speedup over 2x depending
-on the hardware configuration. 
-
-<LI>Styles with a "kk" suffix are part of the KOKKOS package, and can be
+on the hardware configuration.</li>
+<li>Styles with a &#8220;kk&#8221; suffix are part of the KOKKOS package, and can be
 run using OpenMP on multicore CPUs, on an NVIDIA GPU, or on an Intel
-Xeon Phi in "native" mode.  The speed-up depends on a variety of
-factors, as discussed on the KOKKOS accelerator page. 
-
-<LI>Styles with an "omp" suffix are part of the USER-OMP package and allow
+Xeon Phi in &#8220;native&#8221; mode.  The speed-up depends on a variety of
+factors, as discussed on the KOKKOS accelerator page.</li>
+<li>Styles with an &#8220;omp&#8221; suffix are part of the USER-OMP package and allow
 a pair-style to be run in multi-threaded mode using OpenMP.  This can
 be useful on nodes with high-core counts when using less MPI processes
 than cores is advantageous, e.g. when running with PPPM so that FFTs
 are run on fewer MPI processors or when the many MPI tasks would
-overload the available bandwidth for communication. 
-
-<LI>Styles with an "opt" suffix are part of the OPT package and typically
+overload the available bandwidth for communication.</li>
+<li>Styles with an &#8220;opt&#8221; suffix are part of the OPT package and typically
 speed-up the pairwise calculations of your simulation by 5-25% on a
-CPU. 
-</UL>
-<P>The individual accelerator package doc pages explain:
-</P>
-<UL><LI>what hardware and software the accelerated package requires
-<LI>how to build LAMMPS with the accelerated package
-<LI>how to run with the accelerated package either via command-line switches or modifying the input script
-<LI>speed-ups to expect
-<LI>guidelines for best performance
-<LI>restrictions 
-</UL>
-<HR>
-
-<H4><A NAME = "acc_4"></A>5.4 Comparison of various accelerator packages 
-</H4>
-<P>NOTE: this section still needs to be re-worked with additional KOKKOS
-and USER-INTEL information.
-</P>
-<P>The next section compares and contrasts the various accelerator
+CPU.</li>
+</ul>
+<p>The individual accelerator package doc pages explain:</p>
+<ul class="simple">
+<li>what hardware and software the accelerated package requires</li>
+<li>how to build LAMMPS with the accelerated package</li>
+<li>how to run with the accelerated package either via command-line switches or modifying the input script</li>
+<li>speed-ups to expect</li>
+<li>guidelines for best performance</li>
+<li>restrictions</li>
+</ul>
+<hr class="docutils" />
+</div>
+<div class="section" id="comparison-of-various-accelerator-packages">
+<span id="acc-4"></span><h2>5.4. Comparison of various accelerator packages<a class="headerlink" href="#comparison-of-various-accelerator-packages" title="Permalink to this headline">¶</a></h2>
+<div class="admonition note">
+<p class="first admonition-title">Note</p>
+<p class="last">this section still needs to be re-worked with additional KOKKOS
+and USER-INTEL information.</p>
+</div>
+<p>The next section compares and contrasts the various accelerator
 options, since there are multiple ways to perform OpenMP threading,
-run on GPUs, and run on Intel Xeon Phi coprocessors.
-</P>
-<P>All 3 of these packages accelerate a LAMMPS calculation using NVIDIA
-hardware, but they do it in different ways.
-</P>
-<P>As a consequence, for a particular simulation on specific hardware,
+run on GPUs, and run on Intel Xeon Phi coprocessors.</p>
+<p>All 3 of these packages accelerate a LAMMPS calculation using NVIDIA
+hardware, but they do it in different ways.</p>
+<p>As a consequence, for a particular simulation on specific hardware,
 one package may be faster than the other.  We give guidelines below,
 but the best way to determine which package is faster for your input
 script is to try both of them on your machine.  See the benchmarking
-section below for examples where this has been done.
-</P>
-<P><B>Guidelines for using each package optimally:</B>
-</P>
-<UL><LI>The GPU package allows you to assign multiple CPUs (cores) to a single
-GPU (a common configuration for "hybrid" nodes that contain multicore
+section below for examples where this has been done.</p>
+<p><strong>Guidelines for using each package optimally:</strong></p>
+<ul class="simple">
+<li>The GPU package allows you to assign multiple CPUs (cores) to a single
+GPU (a common configuration for &#8220;hybrid&#8221; nodes that contain multicore
 CPU(s) and GPU(s)) and works effectively in this mode.  The USER-CUDA
-package does not allow this; you can only use one CPU per GPU. 
-
-<LI>The GPU package moves per-atom data (coordinates, forces)
+package does not allow this; you can only use one CPU per GPU.</li>
+<li>The GPU package moves per-atom data (coordinates, forces)
 back-and-forth between the CPU and GPU every timestep.  The USER-CUDA
 package only does this on timesteps when a CPU calculation is required
 (e.g. to invoke a fix or compute that is non-GPU-ized).  Hence, if you
@@ -338,64 +489,129 @@ can formulate your input script to only use GPU-ized fixes and
 computes, and avoid doing I/O too often (thermo output, dump file
 snapshots, restart files), then the data transfer cost of the
 USER-CUDA package can be very low, causing it to run faster than the
-GPU package. 
-
-<LI>The GPU package is often faster than the USER-CUDA package, if the
-number of atoms per GPU is "small".  The crossover point, in terms of
+GPU package.</li>
+<li>The GPU package is often faster than the USER-CUDA package, if the
+number of atoms per GPU is &#8220;small&#8221;.  The crossover point, in terms of
 atoms/GPU at which the USER-CUDA package becomes faster depends
 strongly on the pair style.  For example, for a simple Lennard Jones
 system the crossover (in single precision) is often about 50K-100K
 atoms per GPU.  When performing double precision calculations the
-crossover point can be significantly smaller. 
-
-<LI>Both packages compute bonded interactions (bonds, angles, etc) on the
+crossover point can be significantly smaller.</li>
+<li>Both packages compute bonded interactions (bonds, angles, etc) on the
 CPU.  This means a model with bonds will force the USER-CUDA package
 to transfer per-atom data back-and-forth between the CPU and GPU every
 timestep.  If the GPU package is running with several MPI processes
 assigned to one GPU, the cost of computing the bonded interactions is
-spread across more CPUs and hence the GPU package can run faster. 
-
-<LI>When using the GPU package with multiple CPUs assigned to one GPU, its
+spread across more CPUs and hence the GPU package can run faster.</li>
+<li>When using the GPU package with multiple CPUs assigned to one GPU, its
 performance depends to some extent on high bandwidth between the CPUs
 and the GPU.  Hence its performance is affected if full 16 PCIe lanes
 are not available for each GPU.  In HPC environments this can be the
 case if S2050/70 servers are used, where two devices generally share
 one PCIe 2.0 16x slot.  Also many multi-GPU mainboards do not provide
-full 16 lanes to each of the PCIe 2.0 16x slots. 
-</UL>
-<P><B>Differences between the two packages:</B>
-</P>
-<UL><LI>The GPU package accelerates only pair force, neighbor list, and PPPM
+full 16 lanes to each of the PCIe 2.0 16x slots.</li>
+</ul>
+<p><strong>Differences between the two packages:</strong></p>
+<ul class="simple">
+<li>The GPU package accelerates only pair force, neighbor list, and PPPM
 calculations.  The USER-CUDA package currently supports a wider range
 of pair styles and can also accelerate many fix styles and some
-compute styles, as well as neighbor list and PPPM calculations. 
-
-<LI>The USER-CUDA package does not support acceleration for minimization. 
-
-<LI>The USER-CUDA package does not support hybrid pair styles. 
-
-<LI>The USER-CUDA package can order atoms in the neighbor list differently
-from run to run resulting in a different order for force accumulation. 
-
-<LI>The USER-CUDA package has a limit on the number of atom types that can be
-used in a simulation. 
-
-<LI>The GPU package requires neighbor lists to be built on the CPU when using
-exclusion lists or a triclinic simulation box. 
-
-<LI>The GPU package uses more GPU memory than the USER-CUDA package.  This
+compute styles, as well as neighbor list and PPPM calculations.</li>
+<li>The USER-CUDA package does not support acceleration for minimization.</li>
+<li>The USER-CUDA package does not support hybrid pair styles.</li>
+<li>The USER-CUDA package can order atoms in the neighbor list differently
+from run to run resulting in a different order for force accumulation.</li>
+<li>The USER-CUDA package has a limit on the number of atom types that can be
+used in a simulation.</li>
+<li>The GPU package requires neighbor lists to be built on the CPU when using
+exclusion lists or a triclinic simulation box.</li>
+<li>The GPU package uses more GPU memory than the USER-CUDA package.  This
 is generally not a problem since typical runs are computation-limited
-rather than memory-limited. 
-</UL>
-<P><B>Examples:</B>
-</P>
-<P>The LAMMPS distribution has two directories with sample input scripts
-for the GPU and USER-CUDA packages.
-</P>
-<UL><LI>lammps/examples/gpu = GPU package files
-<LI>lammps/examples/USER/cuda = USER-CUDA package files 
-</UL>
-<P>These contain input scripts for identical systems, so they can be used
-to benchmark the performance of both packages on your system.
-</P>
-</HTML>
+rather than memory-limited.</li>
+</ul>
+<div class="section" id="examples">
+<h3>5.4.1. Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h3>
+<p>The LAMMPS distribution has two directories with sample input scripts
+for the GPU and USER-CUDA packages.</p>
+<ul class="simple">
+<li>lammps/examples/gpu = GPU package files</li>
+<li>lammps/examples/USER/cuda = USER-CUDA package files</li>
+</ul>
+<p>These contain input scripts for identical systems, so they can be used
+to benchmark the performance of both packages on your system.</p>
+</div>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+    <div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
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index ea033b22d8..8f01a56e5f 100644
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+++ b/doc/Section_commands.html
@@ -1,661 +1,1477 @@
-<HTML>
-<CENTER><A HREF = "Section_start.html">Previous Section</A> - <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> - <A HREF = "Section_packages.html">Next Section</A> 
-</CENTER>
 
 
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+        
+          
+          
+              <ul class="current">
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1 current"><a class="current reference internal" href="">3. Commands</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="#lammps-input-script">3.1. LAMMPS input script</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#parsing-rules">3.2. Parsing rules</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#input-script-structure">3.3. Input script structure</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#commands-listed-by-category">3.4. Commands listed by category</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#individual-commands">3.5. Individual commands</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#fix-styles">3.6. Fix styles</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#compute-styles">3.7. Compute styles</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#pair-style-potentials">3.8. Pair_style potentials</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#bond-style-potentials">3.9. Bond_style potentials</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#angle-style-potentials">3.10. Angle_style potentials</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#dihedral-style-potentials">3.11. Dihedral_style potentials</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#improper-style-potentials">3.12. Improper_style potentials</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#kspace-solvers">3.13. Kspace solvers</a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>3. Commands 
-</H3>
-<P>This section describes how a LAMMPS input script is formatted and the
-input script commands used to define a LAMMPS simulation.
-</P>
-3.1 <A HREF = "#cmd_1">LAMMPS input script</A><BR>
-3.2 <A HREF = "#cmd_2">Parsing rules</A><BR>
-3.3 <A HREF = "#cmd_3">Input script structure</A><BR>
-3.4 <A HREF = "#cmd_4">Commands listed by category</A><BR>
-3.5 <A HREF = "#cmd_5">Commands listed alphabetically</A> <BR>
-
-<HR>
-
-<HR>
-
-<A NAME = "cmd_1"></A><H4>3.1 LAMMPS input script 
-</H4>
-<P>LAMMPS executes by reading commands from a input script (text file),
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+            <a href="Section_commands.html#comm">Commands</a>
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+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="commands">
+<h1>3. Commands<a class="headerlink" href="#commands" title="Permalink to this headline">¶</a></h1>
+<p>This section describes how a LAMMPS input script is formatted and the
+input script commands used to define a LAMMPS simulation.</p>
+<div class="line-block">
+<div class="line">3.1 <a class="reference internal" href="#cmd-1"><span>LAMMPS input script</span></a></div>
+<div class="line">3.2 <a class="reference internal" href="#cmd-2"><span>Parsing rules</span></a></div>
+<div class="line">3.3 <a class="reference internal" href="#cmd-3"><span>Input script structure</span></a></div>
+<div class="line">3.4 <a class="reference internal" href="#cmd-4"><span>Commands listed by category</span></a></div>
+<div class="line">3.5 <a class="reference internal" href="#cmd-5"><span>Commands listed alphabetically</span></a></div>
+<div class="line"><br /></div>
+</div>
+<div class="section" id="lammps-input-script">
+<span id="cmd-1"></span><h2>3.1. LAMMPS input script<a class="headerlink" href="#lammps-input-script" title="Permalink to this headline">¶</a></h2>
+<p>LAMMPS executes by reading commands from a input script (text file),
 one line at a time.  When the input script ends, LAMMPS exits.  Each
 command causes LAMMPS to take some action.  It may set an internal
 variable, read in a file, or run a simulation.  Most commands have
 default settings, which means you only need to use the command if you
-wish to change the default.
-</P>
-<P>In many cases, the ordering of commands in an input script is not
-important.  However the following rules apply:
-</P>
-<P>(1) LAMMPS does not read your entire input script and then perform a
+wish to change the default.</p>
+<p>In many cases, the ordering of commands in an input script is not
+important.  However the following rules apply:</p>
+<p>(1) LAMMPS does not read your entire input script and then perform a
 simulation with all the settings.  Rather, the input script is read
 one line at a time and each command takes effect when it is read.
-Thus this sequence of commands:
-</P>
-<PRE>timestep 0.5 
-run      100 
-run      100 
-</PRE>
-<P>does something different than this sequence:
-</P>
-<PRE>run      100 
-timestep 0.5 
-run      100 
-</PRE>
-<P>In the first case, the specified timestep (0.5 fmsec) is used for two
+Thus this sequence of commands:</p>
+<div class="highlight-python"><div class="highlight"><pre>timestep 0.5
+run      100
+run      100
+</pre></div>
+</div>
+<p>does something different than this sequence:</p>
+<div class="highlight-python"><div class="highlight"><pre>run      100
+timestep 0.5
+run      100
+</pre></div>
+</div>
+<p>In the first case, the specified timestep (0.5 fmsec) is used for two
 simulations of 100 timesteps each.  In the 2nd case, the default
 timestep (1.0 fmsec) is used for the 1st 100 step simulation and a 0.5
-fmsec timestep is used for the 2nd one.
-</P>
-<P>(2) Some commands are only valid when they follow other commands.  For
+fmsec timestep is used for the 2nd one.</p>
+<p>(2) Some commands are only valid when they follow other commands.  For
 example you cannot set the temperature of a group of atoms until atoms
 have been defined and a group command is used to define which atoms
-belong to the group.
-</P>
-<P>(3) Sometimes command B will use values that can be set by command A.
+belong to the group.</p>
+<p>(3) Sometimes command B will use values that can be set by command A.
 This means command A must precede command B in the input script if it
 is to have the desired effect.  For example, the
-<A HREF = "read_data.html">read_data</A> command initializes the system by setting
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command initializes the system by setting
 up the simulation box and assigning atoms to processors.  If default
-values are not desired, the <A HREF = "processors.html">processors</A> and
-<A HREF = "boundary.html">boundary</A> commands need to be used before read_data to
-tell LAMMPS how to map processors to the simulation box.
-</P>
-<P>Many input script errors are detected by LAMMPS and an ERROR or
-WARNING message is printed.  <A HREF = "Section_errors.html">This section</A> gives
+values are not desired, the <a class="reference internal" href="processors.html"><em>processors</em></a> and
+<a class="reference internal" href="boundary.html"><em>boundary</em></a> commands need to be used before read_data to
+tell LAMMPS how to map processors to the simulation box.</p>
+<p>Many input script errors are detected by LAMMPS and an ERROR or
+WARNING message is printed.  <a class="reference internal" href="Section_errors.html"><em>This section</em></a> gives
 more information on what errors mean.  The documentation for each
-command lists restrictions on how the command can be used.
-</P>
-<HR>
-
-<A NAME = "cmd_2"></A><H4>3.2 Parsing rules 
-</H4>
-<P>Each non-blank line in the input script is treated as a command.
+command lists restrictions on how the command can be used.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="parsing-rules">
+<span id="cmd-2"></span><h2>3.2. Parsing rules<a class="headerlink" href="#parsing-rules" title="Permalink to this headline">¶</a></h2>
+<p>Each non-blank line in the input script is treated as a command.
 LAMMPS commands are case sensitive.  Command names are lower-case, as
 are specified command arguments.  Upper case letters may be used in
-file names or user-chosen ID strings.
-</P>
-<P>Here is how each line in the input script is parsed by LAMMPS:
-</P>
-<P>(1) If the last printable character on the line is a "&" character,
+file names or user-chosen ID strings.</p>
+<p>Here is how each line in the input script is parsed by LAMMPS:</p>
+<p>(1) If the last printable character on the line is a &#8220;&amp;&#8221; character,
 the command is assumed to continue on the next line.  The next line is
-concatenated to the previous line by removing the "&" character and
+concatenated to the previous line by removing the &#8220;&amp;&#8221; character and
 line break.  This allows long commands to be continued across two or
 more lines.  See the discussion of triple quotes in (6) for how to
-continue a command across multiple line without using "&" characters.
-</P>
-<P>(2) All characters from the first "#" character onward are treated as
+continue a command across multiple line without using &#8220;&amp;&#8221; characters.</p>
+<p>(2) All characters from the first &#8220;#&#8221; character onward are treated as
 comment and discarded.  See an exception in (6).  Note that a
-comment after a trailing "&" character will prevent the command from
+comment after a trailing &#8220;&amp;&#8221; character will prevent the command from
 continuing on the next line.  Also note that for multi-line commands a
-single leading "#" will comment out the entire command.
-</P>
-<P>(3) The line is searched repeatedly for $ characters, which indicate
+single leading &#8220;#&#8221; will comment out the entire command.</p>
+<p>(3) The line is searched repeatedly for $ characters, which indicate
 variables that are replaced with a text string.  See an exception in
-(6).  
-</P>
-<P>If the $ is followed by curly brackets, then the variable name is the
+(6).</p>
+<p>If the $ is followed by curly brackets, then the variable name is the
 text inside the curly brackets.  If no curly brackets follow the $,
 then the variable name is the single character immediately following
-the $.  Thus ${myTemp} and $x refer to variable names "myTemp" and
-"x".
-</P>
-<P>How the variable is converted to a text string depends on what style
-of variable it is; see the <A HREF = "variable">variable</A> doc page for details.
+the $.  Thus ${myTemp} and $x refer to variable names &#8220;myTemp&#8221; and
+&#8220;x&#8221;.</p>
+<p>How the variable is converted to a text string depends on what style
+of variable it is; see the <a class="reference external" href="variable">variable</a> doc page for details.
 It can be a variable that stores multiple text strings, and return one
-of them.  The returned text string can be multiple "words" (space
+of them.  The returned text string can be multiple &#8220;words&#8221; (space
 separated) which will then be interpreted as multiple arguments in the
 input command.  The variable can also store a numeric formula which
-will be evaluated and its numeric result returned as a string.
-</P>
-<P>As a special case, if the $ is followed by parenthesis, then the text
-inside the parenthesis is treated as an "immediate" variable and
-evaluated as an <A HREF = "variable.html">equal-style variable</A>.  This is a way
+will be evaluated and its numeric result returned as a string.</p>
+<p>As a special case, if the $ is followed by parenthesis, then the text
+inside the parenthesis is treated as an &#8220;immediate&#8221; variable and
+evaluated as an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a>.  This is a way
 to use numeric formulas in an input script without having to assign
-them to variable names.  For example, these 3 input script lines:
-</P>
-<PRE>variable X equal (xlo+xhi)/2+sqrt(v_area)
+them to variable names.  For example, these 3 input script lines:</p>
+<div class="highlight-python"><div class="highlight"><pre>variable X equal (xlo+xhi)/2+sqrt(v_area)
 region 1 block $X 2 INF INF EDGE EDGE
-variable X delete 
-</PRE>
-<P>can be replaced by 
-</P>
-<PRE>region 1 block $((xlo+xhi)/2+sqrt(v_area)) 2 INF INF EDGE EDGE 
-</PRE>
-<P>so that you do not have to define (or discard) a temporary variable X.
-</P>
-<P>Note that neither the curly-bracket or immediate form of variables can
+variable X delete
+</pre></div>
+</div>
+<p>can be replaced by</p>
+<div class="highlight-python"><div class="highlight"><pre>region 1 block $((xlo+xhi)/2+sqrt(v_area)) 2 INF INF EDGE EDGE
+</pre></div>
+</div>
+<p>so that you do not have to define (or discard) a temporary variable X.</p>
+<p>Note that neither the curly-bracket or immediate form of variables can
 contain nested $ characters for other variables to substitute for.
-Thus you cannot do this:
-</P>
-<PRE>variable        a equal 2
+Thus you cannot do this:</p>
+<div class="highlight-python"><div class="highlight"><pre>variable        a equal 2
 variable        b2 equal 4
-print           "B2 = ${b$a}" 
-</PRE>
-<P>Nor can you specify this $($x-1.0) for an immediate variable, but
+print           &quot;B2 = ${b$a}&quot;
+</pre></div>
+</div>
+<p>Nor can you specify this $($x-1.0) for an immediate variable, but
 you could use $(v_x-1.0), since the latter is valid syntax for an
-<A HREF = "variable.html">equal-style variable</A>.
-</P>
-<P>See the <A HREF = "variable.html">variable</A> command for more details of how
+<a class="reference internal" href="variable.html"><em>equal-style variable</em></a>.</p>
+<p>See the <a class="reference internal" href="variable.html"><em>variable</em></a> command for more details of how
 strings are assigned to variables and evaluated, and how they can be
-used in input script commands.
-</P>
-<P>(4) The line is broken into "words" separated by whitespace (tabs,
+used in input script commands.</p>
+<p>(4) The line is broken into &#8220;words&#8221; separated by whitespace (tabs,
 spaces).  Note that words can thus contain letters, digits,
-underscores, or punctuation characters.
-</P>
-<P>(5) The first word is the command name.  All successive words in the
-line are arguments.
-</P>
-<P>(6) If you want text with spaces to be treated as a single argument,
+underscores, or punctuation characters.</p>
+<p>(5) The first word is the command name.  All successive words in the
+line are arguments.</p>
+<p>(6) If you want text with spaces to be treated as a single argument,
 it can be enclosed in either single or double or triple quotes.  A
 long single argument enclosed in single or double quotes can span
-multiple lines if the "&" character is used, as described above.  When
-the lines are concatenated together (and the "&" characters and line
+multiple lines if the &#8220;&amp;&#8221; character is used, as described above.  When
+the lines are concatenated together (and the &#8220;&amp;&#8221; characters and line
 breaks removed), the text will become a single line.  If you want
 multiple lines of an argument to retain their line breaks, the text
-can be enclosed in triple quotes, in which case "&" characters are not
-needed.  For example:
-</P>
-<PRE>print "Volume = $v"
-print 'Volume = $v'
-if "$<I>steps</I> > 1000" then quit
-variable a string "red green blue &
-                   purple orange cyan"
-print """
+can be enclosed in triple quotes, in which case &#8220;&amp;&#8221; characters are not
+needed.  For example:</p>
+<div class="highlight-python"><div class="highlight"><pre>print &quot;Volume = $v&quot;
+print &#39;Volume = $v&#39;
+if &quot;$*steps* &gt; 1000&quot; then quit
+variable a string &quot;red green blue &amp;
+                   purple orange cyan&quot;
+print &quot;&quot;&quot;
 System volume = $v
 System temperature = $t
-""" 
-</PRE>
-<P>In each case, the single, double, or triple quotes are removed when
-the single argument they enclose is stored internally.
-</P>
-<P>See the <A HREF = "dump_modify.html">dump modify format</A>, <A HREF = "print.html">print</A>,
-<A HREF = "if.html">if</A>, and <A HREF = "python.html">python</A> commands for examples.
-</P>
-<P>A "#" or "$" character that is between quotes will not be treated as a
-comment indicator in (2) or substituted for as a variable in (3).
-</P>
-<P>IMPORTANT NOTE: If the argument is itself a command that requires a
-quoted argument (e.g. using a <A HREF = "print.html">print</A> command as part of an
-<A HREF = "if.html">if</A> or <A HREF = "run.html">run every</A> command), then single, double, or
+&quot;&quot;&quot;
+</pre></div>
+</div>
+<p>In each case, the single, double, or triple quotes are removed when
+the single argument they enclose is stored internally.</p>
+<p>See the <a class="reference internal" href="dump_modify.html"><em>dump modify format</em></a>, <a class="reference internal" href="print.html"><em>print</em></a>,
+<a class="reference internal" href="if.html"><em>if</em></a>, and <a class="reference internal" href="python.html"><em>python</em></a> commands for examples.</p>
+<p>A &#8220;#&#8221; or &#8220;$&#8221; character that is between quotes will not be treated as a
+comment indicator in (2) or substituted for as a variable in (3).</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If the argument is itself a command that requires a
+quoted argument (e.g. using a <a class="reference internal" href="print.html"><em>print</em></a> command as part of an
+<a class="reference internal" href="if.html"><em>if</em></a> or <a class="reference internal" href="run.html"><em>run every</em></a> command), then single, double, or
 triple quotes can be nested in the usual manner.  See the doc pages
 for those commands for examples.  Only one of level of nesting is
-allowed, but that should be sufficient for most use cases.
-</P>
-<HR>
-
-<H4><A NAME = "cmd_3"></A>3.3 Input script structure 
-</H4>
-<P>This section describes the structure of a typical LAMMPS input script.
-The "examples" directory in the LAMMPS distribution contains many
+allowed, but that should be sufficient for most use cases.</p>
+</div>
+<hr class="docutils" />
+</div>
+<div class="section" id="input-script-structure">
+<span id="cmd-3"></span><h2>3.3. Input script structure<a class="headerlink" href="#input-script-structure" title="Permalink to this headline">¶</a></h2>
+<p>This section describes the structure of a typical LAMMPS input script.
+The &#8220;examples&#8221; directory in the LAMMPS distribution contains many
 sample input scripts; the corresponding problems are discussed in
-<A HREF = "Section_example.html">Section_example</A>, and animated on the <A HREF = "http://lammps.sandia.gov">LAMMPS
-WWW Site</A>.
-</P>
-<P>A LAMMPS input script typically has 4 parts:
-</P>
-<OL><LI>Initialization
-<LI>Atom definition
-<LI>Settings
-<LI>Run a simulation 
-</OL>
-<P>The last 2 parts can be repeated as many times as desired.  I.e. run a
+<a class="reference internal" href="Section_example.html"><em>Section_example</em></a>, and animated on the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a>.</p>
+<p>A LAMMPS input script typically has 4 parts:</p>
+<ol class="arabic simple">
+<li>Initialization</li>
+<li>Atom definition</li>
+<li>Settings</li>
+<li>Run a simulation</li>
+</ol>
+<p>The last 2 parts can be repeated as many times as desired.  I.e. run a
 simulation, change some settings, run some more, etc.  Each of the 4
 parts is now described in more detail.  Remember that almost all the
-commands need only be used if a non-default value is desired.
-</P>
-<P>(1) Initialization
-</P>
-<P>Set parameters that need to be defined before atoms are created or
-read-in from a file.
-</P>
-<P>The relevant commands are <A HREF = "units.html">units</A>,
-<A HREF = "dimension.html">dimension</A>, <A HREF = "newton.html">newton</A>,
-<A HREF = "processors.html">processors</A>, <A HREF = "boundary.html">boundary</A>,
-<A HREF = "atom_style.html">atom_style</A>, <A HREF = "atom_modify.html">atom_modify</A>.
-</P>
-<P>If force-field parameters appear in the files that will be read, these
+commands need only be used if a non-default value is desired.</p>
+<ol class="arabic simple">
+<li>Initialization</li>
+</ol>
+<p>Set parameters that need to be defined before atoms are created or
+read-in from a file.</p>
+<p>The relevant commands are <a class="reference internal" href="units.html"><em>units</em></a>,
+<a class="reference internal" href="dimension.html"><em>dimension</em></a>, <a class="reference internal" href="newton.html"><em>newton</em></a>,
+<a class="reference internal" href="processors.html"><em>processors</em></a>, <a class="reference internal" href="boundary.html"><em>boundary</em></a>,
+<a class="reference internal" href="atom_style.html"><em>atom_style</em></a>, <a class="reference internal" href="atom_modify.html"><em>atom_modify</em></a>.</p>
+<p>If force-field parameters appear in the files that will be read, these
 commands tell LAMMPS what kinds of force fields are being used:
-<A HREF = "pair_style.html">pair_style</A>, <A HREF = "bond_style.html">bond_style</A>,
-<A HREF = "angle_style.html">angle_style</A>, <A HREF = "dihedral_style.html">dihedral_style</A>,
-<A HREF = "improper_style.html">improper_style</A>.
-</P>
-<P>(2) Atom definition
-</P>
-<P>There are 3 ways to define atoms in LAMMPS.  Read them in from a data
-or restart file via the <A HREF = "read_data.html">read_data</A> or
-<A HREF = "read_restart.html">read_restart</A> commands.  These files can contain
+<a class="reference internal" href="pair_style.html"><em>pair_style</em></a>, <a class="reference internal" href="bond_style.html"><em>bond_style</em></a>,
+<a class="reference internal" href="angle_style.html"><em>angle_style</em></a>, <a class="reference internal" href="dihedral_style.html"><em>dihedral_style</em></a>,
+<a class="reference internal" href="improper_style.html"><em>improper_style</em></a>.</p>
+<ol class="arabic simple" start="2">
+<li>Atom definition</li>
+</ol>
+<p>There are 3 ways to define atoms in LAMMPS.  Read them in from a data
+or restart file via the <a class="reference internal" href="read_data.html"><em>read_data</em></a> or
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands.  These files can contain
 molecular topology information.  Or create atoms on a lattice (with no
-molecular topology), using these commands: <A HREF = "lattice.html">lattice</A>,
-<A HREF = "region.html">region</A>, <A HREF = "create_box.html">create_box</A>,
-<A HREF = "create_atoms.html">create_atoms</A>.  The entire set of atoms can be
+molecular topology), using these commands: <a class="reference internal" href="lattice.html"><em>lattice</em></a>,
+<a class="reference internal" href="region.html"><em>region</em></a>, <a class="reference internal" href="create_box.html"><em>create_box</em></a>,
+<a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>.  The entire set of atoms can be
 duplicated to make a larger simulation using the
-<A HREF = "replicate.html">replicate</A> command.
-</P>
-<P>(3) Settings
-</P>
-<P>Once atoms and molecular topology are defined, a variety of settings
+<a class="reference internal" href="replicate.html"><em>replicate</em></a> command.</p>
+<ol class="arabic simple" start="3">
+<li>Settings</li>
+</ol>
+<p>Once atoms and molecular topology are defined, a variety of settings
 can be specified: force field coefficients, simulation parameters,
-output options, etc.
-</P>
-<P>Force field coefficients are set by these commands (they can also be
-set in the read-in files): <A HREF = "pair_coeff.html">pair_coeff</A>,
-<A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "angle_coeff.html">angle_coeff</A>,
-<A HREF = "dihedral_coeff.html">dihedral_coeff</A>,
-<A HREF = "improper_coeff.html">improper_coeff</A>,
-<A HREF = "kspace_style.html">kspace_style</A>, <A HREF = "dielectric.html">dielectric</A>,
-<A HREF = "special_bonds.html">special_bonds</A>.
-</P>
-<P>Various simulation parameters are set by these commands:
-<A HREF = "neighbor.html">neighbor</A>, <A HREF = "neigh_modify.html">neigh_modify</A>,
-<A HREF = "group.html">group</A>, <A HREF = "timestep.html">timestep</A>,
-<A HREF = "reset_timestep.html">reset_timestep</A>, <A HREF = "run_style.html">run_style</A>,
-<A HREF = "min_style.html">min_style</A>, <A HREF = "min_modify.html">min_modify</A>.
-</P>
-<P>Fixes impose a variety of boundary conditions, time integration, and
-diagnostic options.  The <A HREF = "fix.html">fix</A> command comes in many flavors.
-</P>
-<P>Various computations can be specified for execution during a
-simulation using the <A HREF = "compute.html">compute</A>,
-<A HREF = "compute_modify.html">compute_modify</A>, and <A HREF = "variable.html">variable</A>
-commands.
-</P>
-<P>Output options are set by the <A HREF = "thermo.html">thermo</A>, <A HREF = "dump.html">dump</A>,
-and <A HREF = "restart.html">restart</A> commands.
-</P>
-<P>(4) Run a simulation
-</P>
-<P>A molecular dynamics simulation is run using the <A HREF = "run.html">run</A>
+output options, etc.</p>
+<p>Force field coefficients are set by these commands (they can also be
+set in the read-in files): <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>,
+<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>,
+<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>,
+<a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a>,
+<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a>, <a class="reference internal" href="dielectric.html"><em>dielectric</em></a>,
+<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a>.</p>
+<p>Various simulation parameters are set by these commands:
+<a class="reference internal" href="neighbor.html"><em>neighbor</em></a>, <a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a>,
+<a class="reference internal" href="group.html"><em>group</em></a>, <a class="reference internal" href="timestep.html"><em>timestep</em></a>,
+<a class="reference internal" href="reset_timestep.html"><em>reset_timestep</em></a>, <a class="reference internal" href="run_style.html"><em>run_style</em></a>,
+<a class="reference internal" href="min_style.html"><em>min_style</em></a>, <a class="reference internal" href="min_modify.html"><em>min_modify</em></a>.</p>
+<p>Fixes impose a variety of boundary conditions, time integration, and
+diagnostic options.  The <a class="reference internal" href="fix.html"><em>fix</em></a> command comes in many flavors.</p>
+<p>Various computations can be specified for execution during a
+simulation using the <a class="reference internal" href="compute.html"><em>compute</em></a>,
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a>, and <a class="reference internal" href="variable.html"><em>variable</em></a>
+commands.</p>
+<p>Output options are set by the <a class="reference internal" href="thermo.html"><em>thermo</em></a>, <a class="reference internal" href="dump.html"><em>dump</em></a>,
+and <a class="reference internal" href="restart.html"><em>restart</em></a> commands.</p>
+<ol class="arabic simple" start="4">
+<li>Run a simulation</li>
+</ol>
+<p>A molecular dynamics simulation is run using the <a class="reference internal" href="run.html"><em>run</em></a>
 command.  Energy minimization (molecular statics) is performed using
-the <A HREF = "minimize.html">minimize</A> command.  A parallel tempering
+the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.  A parallel tempering
 (replica-exchange) simulation can be run using the
-<A HREF = "temper.html">temper</A> command.
-</P>
-<HR>
-
-<A NAME = "cmd_4"></A><H4>3.4 Commands listed by category 
-</H4>
-<P>This section lists all LAMMPS commands, grouped by category.  The
-<A HREF = "#cmd_5">next section</A> lists the same commands alphabetically.  Note
+<a class="reference internal" href="temper.html"><em>temper</em></a> command.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="commands-listed-by-category">
+<span id="cmd-4"></span><h2>3.4. Commands listed by category<a class="headerlink" href="#commands-listed-by-category" title="Permalink to this headline">¶</a></h2>
+<p>This section lists all LAMMPS commands, grouped by category.  The
+<a class="reference internal" href="#cmd-5"><span>next section</span></a> lists the same commands alphabetically.  Note
 that some style options for some commands are part of specific LAMMPS
 packages, which means they cannot be used unless the package was
 included when LAMMPS was built.  Not all packages are included in a
 default LAMMPS build.  These dependencies are listed as Restrictions
-in the command's documentation.
-</P>
-<P>Initialization:
-</P>
-<P><A HREF = "atom_modify.html">atom_modify</A>, <A HREF = "atom_style.html">atom_style</A>,
-<A HREF = "boundary.html">boundary</A>, <A HREF = "dimension.html">dimension</A>,
-<A HREF = "newton.html">newton</A>, <A HREF = "processors.html">processors</A>, <A HREF = "units.html">units</A>
-</P>
-<P>Atom definition:
-</P>
-<P><A HREF = "create_atoms.html">create_atoms</A>, <A HREF = "create_box.html">create_box</A>,
-<A HREF = "lattice.html">lattice</A>, <A HREF = "read_data.html">read_data</A>,
-<A HREF = "read_dump.html">read_dump</A>, <A HREF = "read_restart.html">read_restart</A>,
-<A HREF = "region.html">region</A>, <A HREF = "replicate.html">replicate</A>
-</P>
-<P>Force fields:
-</P>
-<P><A HREF = "angle_coeff.html">angle_coeff</A>, <A HREF = "angle_style.html">angle_style</A>,
-<A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "bond_style.html">bond_style</A>,
-<A HREF = "dielectric.html">dielectric</A>, <A HREF = "dihedral_coeff.html">dihedral_coeff</A>,
-<A HREF = "dihedral_style.html">dihedral_style</A>,
-<A HREF = "improper_coeff.html">improper_coeff</A>,
-<A HREF = "improper_style.html">improper_style</A>,
-<A HREF = "kspace_modify.html">kspace_modify</A>, <A HREF = "kspace_style.html">kspace_style</A>,
-<A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_modify.html">pair_modify</A>,
-<A HREF = "pair_style.html">pair_style</A>, <A HREF = "pair_write.html">pair_write</A>,
-<A HREF = "special_bonds.html">special_bonds</A>
-</P>
-<P>Settings:
-</P>
-<P><A HREF = "comm_style.html">comm_style</A>, <A HREF = "group.html">group</A>, <A HREF = "mass.html">mass</A>,
-<A HREF = "min_modify.html">min_modify</A>, <A HREF = "min_style.html">min_style</A>,
-<A HREF = "neigh_modify.html">neigh_modify</A>, <A HREF = "neighbor.html">neighbor</A>,
-<A HREF = "reset_timestep.html">reset_timestep</A>, <A HREF = "run_style.html">run_style</A>,
-<A HREF = "set.html">set</A>, <A HREF = "timestep.html">timestep</A>, <A HREF = "velocity.html">velocity</A>
-</P>
-<P>Fixes:
-</P>
-<P><A HREF = "fix.html">fix</A>, <A HREF = "fix_modify.html">fix_modify</A>, <A HREF = "unfix.html">unfix</A>
-</P>
-<P>Computes:
-</P>
-<P><A HREF = "compute.html">compute</A>, <A HREF = "compute_modify.html">compute_modify</A>,
-<A HREF = "uncompute.html">uncompute</A>
-</P>
-<P>Output:
-</P>
-<P><A HREF = "dump.html">dump</A>, <A HREF = "dump_image.html">dump image</A>,
-<A HREF = "dump_modify.html">dump_modify</A>, <A HREF = "dump_image.html">dump movie</A>,
-<A HREF = "restart.html">restart</A>, <A HREF = "thermo.html">thermo</A>,
-<A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "thermo_style.html">thermo_style</A>,
-<A HREF = "undump.html">undump</A>, <A HREF = "write_data.html">write_data</A>,
-<A HREF = "write_dump.html">write_dump</A>, <A HREF = "write_restart.html">write_restart</A>
-</P>
-<P>Actions:
-</P>
-<P><A HREF = "delete_atoms.html">delete_atoms</A>, <A HREF = "delete_bonds.html">delete_bonds</A>,
-<A HREF = "displace_atoms.html">displace_atoms</A>, <A HREF = "change_box.html">change_box</A>,
-<A HREF = "minimize.html">minimize</A>, <A HREF = "neb.html">neb</A> <A HREF = "prd.html">prd</A>,
-<A HREF = "rerun.html">rerun</A>, <A HREF = "run.html">run</A>, <A HREF = "temper.html">temper</A>
-</P>
-<P>Miscellaneous:
-</P>
-<P><A HREF = "clear.html">clear</A>, <A HREF = "echo.html">echo</A>, <A HREF = "if.html">if</A>,
-<A HREF = "include.html">include</A>, <A HREF = "jump.html">jump</A>, <A HREF = "label.html">label</A>,
-<A HREF = "log.html">log</A>, <A HREF = "next.html">next</A>, <A HREF = "print.html">print</A>,
-<A HREF = "shell.html">shell</A>, <A HREF = "variable.html">variable</A>
-</P>
-<HR>
-
-<H4><A NAME = "cmd_5"></A><A NAME = "comm"></A>3.5 Individual commands 
-</H4>
-<P>This section lists all LAMMPS commands alphabetically, with a separate
-listing below of styles within certain commands.  The <A HREF = "#cmd_4">previous
-section</A> lists the same commands, grouped by category.  Note
+in the command&#8217;s documentation.</p>
+<p>Initialization:</p>
+<p><a class="reference internal" href="atom_modify.html"><em>atom_modify</em></a>, <a class="reference internal" href="atom_style.html"><em>atom_style</em></a>,
+<a class="reference internal" href="boundary.html"><em>boundary</em></a>, <a class="reference internal" href="dimension.html"><em>dimension</em></a>,
+<a class="reference internal" href="newton.html"><em>newton</em></a>, <a class="reference internal" href="processors.html"><em>processors</em></a>, <a class="reference internal" href="units.html"><em>units</em></a></p>
+<p>Atom definition:</p>
+<p><a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>, <a class="reference internal" href="create_box.html"><em>create_box</em></a>,
+<a class="reference internal" href="lattice.html"><em>lattice</em></a>, <a class="reference internal" href="read_data.html"><em>read_data</em></a>,
+<a class="reference internal" href="read_dump.html"><em>read_dump</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>,
+<a class="reference internal" href="region.html"><em>region</em></a>, <a class="reference internal" href="replicate.html"><em>replicate</em></a></p>
+<p>Force fields:</p>
+<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>, <a class="reference internal" href="angle_style.html"><em>angle_style</em></a>,
+<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="bond_style.html"><em>bond_style</em></a>,
+<a class="reference internal" href="dielectric.html"><em>dielectric</em></a>, <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>,
+<a class="reference internal" href="dihedral_style.html"><em>dihedral_style</em></a>,
+<a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a>,
+<a class="reference internal" href="improper_style.html"><em>improper_style</em></a>,
+<a class="reference internal" href="kspace_modify.html"><em>kspace_modify</em></a>, <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a>,
+<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>,
+<a class="reference internal" href="pair_style.html"><em>pair_style</em></a>, <a class="reference internal" href="pair_write.html"><em>pair_write</em></a>,
+<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a></p>
+<p>Settings:</p>
+<p><a class="reference internal" href="comm_style.html"><em>comm_style</em></a>, <a class="reference internal" href="group.html"><em>group</em></a>, <a class="reference internal" href="mass.html"><em>mass</em></a>,
+<a class="reference internal" href="min_modify.html"><em>min_modify</em></a>, <a class="reference internal" href="min_style.html"><em>min_style</em></a>,
+<a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a>, <a class="reference internal" href="neighbor.html"><em>neighbor</em></a>,
+<a class="reference internal" href="reset_timestep.html"><em>reset_timestep</em></a>, <a class="reference internal" href="run_style.html"><em>run_style</em></a>,
+<a class="reference internal" href="set.html"><em>set</em></a>, <a class="reference internal" href="timestep.html"><em>timestep</em></a>, <a class="reference internal" href="velocity.html"><em>velocity</em></a></p>
+<p>Fixes:</p>
+<p><a class="reference internal" href="fix.html"><em>fix</em></a>, <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a>, <a class="reference internal" href="unfix.html"><em>unfix</em></a></p>
+<p>Computes:</p>
+<p><a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a>,
+<a class="reference internal" href="uncompute.html"><em>uncompute</em></a></p>
+<p>Output:</p>
+<p><a class="reference internal" href="dump.html"><em>dump</em></a>, <a class="reference internal" href="dump_image.html"><em>dump image</em></a>,
+<a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a>, <a class="reference internal" href="dump_image.html"><em>dump movie</em></a>,
+<a class="reference internal" href="restart.html"><em>restart</em></a>, <a class="reference internal" href="thermo.html"><em>thermo</em></a>,
+<a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>, <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a>,
+<a class="reference internal" href="undump.html"><em>undump</em></a>, <a class="reference internal" href="write_data.html"><em>write_data</em></a>,
+<a class="reference internal" href="write_dump.html"><em>write_dump</em></a>, <a class="reference internal" href="write_restart.html"><em>write_restart</em></a></p>
+<p>Actions:</p>
+<p><a class="reference internal" href="delete_atoms.html"><em>delete_atoms</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a>,
+<a class="reference internal" href="displace_atoms.html"><em>displace_atoms</em></a>, <a class="reference internal" href="change_box.html"><em>change_box</em></a>,
+<a class="reference internal" href="minimize.html"><em>minimize</em></a>, <a class="reference internal" href="neb.html"><em>neb</em></a> <a class="reference internal" href="prd.html"><em>prd</em></a>,
+<a class="reference internal" href="rerun.html"><em>rerun</em></a>, <a class="reference internal" href="run.html"><em>run</em></a>, <a class="reference internal" href="temper.html"><em>temper</em></a></p>
+<p>Miscellaneous:</p>
+<p><a class="reference internal" href="clear.html"><em>clear</em></a>, <a class="reference internal" href="echo.html"><em>echo</em></a>, <a class="reference internal" href="if.html"><em>if</em></a>,
+<a class="reference internal" href="include.html"><em>include</em></a>, <a class="reference internal" href="jump.html"><em>jump</em></a>, <a class="reference internal" href="label.html"><em>label</em></a>,
+<a class="reference internal" href="log.html"><em>log</em></a>, <a class="reference internal" href="next.html"><em>next</em></a>, <a class="reference internal" href="print.html"><em>print</em></a>,
+<a class="reference internal" href="shell.html"><em>shell</em></a>, <a class="reference internal" href="variable.html"><em>variable</em></a></p>
+<hr class="docutils" />
+</div>
+<div class="section" id="individual-commands">
+<span id="comm"></span><span id="cmd-5"></span><h2>3.5. Individual commands<a class="headerlink" href="#individual-commands" title="Permalink to this headline">¶</a></h2>
+<p>This section lists all LAMMPS commands alphabetically, with a separate
+listing below of styles within certain commands.  The <a class="reference internal" href="#cmd-4"><span>previous section</span></a> lists the same commands, grouped by category.  Note
 that some style options for some commands are part of specific LAMMPS
 packages, which means they cannot be used unless the package was
 included when LAMMPS was built.  Not all packages are included in a
 default LAMMPS build.  These dependencies are listed as Restrictions
-in the command's documentation.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR ALIGN="center"><TD ><A HREF = "angle_coeff.html">angle_coeff</A></TD><TD ><A HREF = "angle_style.html">angle_style</A></TD><TD ><A HREF = "atom_modify.html">atom_modify</A></TD><TD ><A HREF = "atom_style.html">atom_style</A></TD><TD ><A HREF = "balance.html">balance</A></TD><TD ><A HREF = "bond_coeff.html">bond_coeff</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "bond_style.html">bond_style</A></TD><TD ><A HREF = "boundary.html">boundary</A></TD><TD ><A HREF = "box.html">box</A></TD><TD ><A HREF = "change_box.html">change_box</A></TD><TD ><A HREF = "clear.html">clear</A></TD><TD ><A HREF = "comm_modify.html">comm_modify</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "comm_style.html">comm_style</A></TD><TD ><A HREF = "compute.html">compute</A></TD><TD ><A HREF = "compute_modify.html">compute_modify</A></TD><TD ><A HREF = "create_atoms.html">create_atoms</A></TD><TD ><A HREF = "create_bonds.html">create_bonds</A></TD><TD ><A HREF = "create_box.html">create_box</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "delete_atoms.html">delete_atoms</A></TD><TD ><A HREF = "delete_bonds.html">delete_bonds</A></TD><TD ><A HREF = "dielectric.html">dielectric</A></TD><TD ><A HREF = "dihedral_coeff.html">dihedral_coeff</A></TD><TD ><A HREF = "dihedral_style.html">dihedral_style</A></TD><TD ><A HREF = "dimension.html">dimension</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "displace_atoms.html">displace_atoms</A></TD><TD ><A HREF = "dump.html">dump</A></TD><TD ><A HREF = "dump_image.html">dump image</A></TD><TD ><A HREF = "dump_modify.html">dump_modify</A></TD><TD ><A HREF = "dump_image.html">dump movie</A></TD><TD ><A HREF = "echo.html">echo</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix.html">fix</A></TD><TD ><A HREF = "fix_modify.html">fix_modify</A></TD><TD ><A HREF = "group.html">group</A></TD><TD ><A HREF = "if.html">if</A></TD><TD ><A HREF = "info.html">info</A></TD><TD ><A HREF = "improper_coeff.html">improper_coeff</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "improper_style.html">improper_style</A></TD><TD ><A HREF = "include.html">include</A></TD><TD ><A HREF = "jump.html">jump</A></TD><TD ><A HREF = "kspace_modify.html">kspace_modify</A></TD><TD ><A HREF = "kspace_style.html">kspace_style</A></TD><TD ><A HREF = "label.html">label</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "lattice.html">lattice</A></TD><TD ><A HREF = "log.html">log</A></TD><TD ><A HREF = "mass.html">mass</A></TD><TD ><A HREF = "minimize.html">minimize</A></TD><TD ><A HREF = "min_modify.html">min_modify</A></TD><TD ><A HREF = "min_style.html">min_style</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "molecule.html">molecule</A></TD><TD ><A HREF = "neb.html">neb</A></TD><TD ><A HREF = "neigh_modify.html">neigh_modify</A></TD><TD ><A HREF = "neighbor.html">neighbor</A></TD><TD ><A HREF = "newton.html">newton</A></TD><TD ><A HREF = "next.html">next</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "package.html">package</A></TD><TD ><A HREF = "pair_coeff.html">pair_coeff</A></TD><TD ><A HREF = "pair_modify.html">pair_modify</A></TD><TD ><A HREF = "pair_style.html">pair_style</A></TD><TD ><A HREF = "pair_write.html">pair_write</A></TD><TD ><A HREF = "partition.html">partition</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "prd.html">prd</A></TD><TD ><A HREF = "print.html">print</A></TD><TD ><A HREF = "processors.html">processors</A></TD><TD ><A HREF = "python.html">python</A></TD><TD ><A HREF = "quit.html">quit</A></TD><TD ><A HREF = "read_data.html">read_data</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "read_dump.html">read_dump</A></TD><TD ><A HREF = "read_restart.html">read_restart</A></TD><TD ><A HREF = "region.html">region</A></TD><TD ><A HREF = "replicate.html">replicate</A></TD><TD ><A HREF = "rerun.html">rerun</A></TD><TD ><A HREF = "reset_timestep.html">reset_timestep</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "restart.html">restart</A></TD><TD ><A HREF = "run.html">run</A></TD><TD ><A HREF = "run_style.html">run_style</A></TD><TD ><A HREF = "set.html">set</A></TD><TD ><A HREF = "shell.html">shell</A></TD><TD ><A HREF = "special_bonds.html">special_bonds</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "suffix.html">suffix</A></TD><TD ><A HREF = "tad.html">tad</A></TD><TD ><A HREF = "temper.html">temper</A></TD><TD ><A HREF = "thermo.html">thermo</A></TD><TD ><A HREF = "thermo_modify.html">thermo_modify</A></TD><TD ><A HREF = "thermo_style.html">thermo_style</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "timestep.html">timestep</A></TD><TD ><A HREF = "uncompute.html">uncompute</A></TD><TD ><A HREF = "undump.html">undump</A></TD><TD ><A HREF = "unfix.html">unfix</A></TD><TD ><A HREF = "units.html">units</A></TD><TD ><A HREF = "variable.html">variable</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "velocity.html">velocity</A></TD><TD ><A HREF = "write_data.html">write_data</A></TD><TD ><A HREF = "write_dump.html">write_dump</A></TD><TD ><A HREF = "write_restart.html">write_restart</A> 
-</TD></TR></TABLE></DIV>
-
-<P>These are additional commands in USER packages, which can be used if
-<A HREF = "Section_start.html#start_3">LAMMPS is built with the appropriate
-package</A>.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR ALIGN="center"><TD ><A HREF = "group2ndx.html">group2ndx</A> 
-</TD></TR></TABLE></DIV>
-
-<HR>
-
-<H4>Fix styles 
-</H4>
-<P>See the <A HREF = "fix.html">fix</A> command for one-line descriptions of each style
+in the command&#8217;s documentation.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="17%" />
+<col width="15%" />
+<col width="17%" />
+<col width="17%" />
+<col width="17%" />
+<col width="17%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a></td>
+<td><a class="reference internal" href="angle_style.html"><em>angle_style</em></a></td>
+<td><a class="reference internal" href="atom_modify.html"><em>atom_modify</em></a></td>
+<td><a class="reference internal" href="atom_style.html"><em>atom_style</em></a></td>
+<td><a class="reference internal" href="balance.html"><em>balance</em></a></td>
+<td><a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="bond_style.html"><em>bond_style</em></a></td>
+<td><a class="reference internal" href="boundary.html"><em>boundary</em></a></td>
+<td><a class="reference internal" href="box.html"><em>box</em></a></td>
+<td><a class="reference internal" href="change_box.html"><em>change_box</em></a></td>
+<td><a class="reference internal" href="clear.html"><em>clear</em></a></td>
+<td><a class="reference internal" href="comm_modify.html"><em>comm_modify</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="comm_style.html"><em>comm_style</em></a></td>
+<td><a class="reference internal" href="compute.html"><em>compute</em></a></td>
+<td><a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a></td>
+<td><a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a></td>
+<td><a class="reference internal" href="create_bonds.html"><em>create_bonds</em></a></td>
+<td><a class="reference internal" href="create_box.html"><em>create_box</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="delete_atoms.html"><em>delete_atoms</em></a></td>
+<td><a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a></td>
+<td><a class="reference internal" href="dielectric.html"><em>dielectric</em></a></td>
+<td><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></td>
+<td><a class="reference internal" href="dihedral_style.html"><em>dihedral_style</em></a></td>
+<td><a class="reference internal" href="dimension.html"><em>dimension</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="displace_atoms.html"><em>displace_atoms</em></a></td>
+<td><a class="reference internal" href="dump.html"><em>dump</em></a></td>
+<td><a class="reference internal" href="dump_image.html"><em>dump image</em></a></td>
+<td><a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a></td>
+<td><a class="reference internal" href="dump_image.html"><em>dump movie</em></a></td>
+<td><a class="reference internal" href="echo.html"><em>echo</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="fix.html"><em>fix</em></a></td>
+<td><a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a></td>
+<td><a class="reference internal" href="group.html"><em>group</em></a></td>
+<td><a class="reference internal" href="if.html"><em>if</em></a></td>
+<td><a class="reference internal" href="info.html"><em>info</em></a></td>
+<td><a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="improper_style.html"><em>improper_style</em></a></td>
+<td><a class="reference internal" href="include.html"><em>include</em></a></td>
+<td><a class="reference internal" href="jump.html"><em>jump</em></a></td>
+<td><a class="reference internal" href="kspace_modify.html"><em>kspace_modify</em></a></td>
+<td><a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a></td>
+<td><a class="reference internal" href="label.html"><em>label</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="lattice.html"><em>lattice</em></a></td>
+<td><a class="reference internal" href="log.html"><em>log</em></a></td>
+<td><a class="reference internal" href="mass.html"><em>mass</em></a></td>
+<td><a class="reference internal" href="minimize.html"><em>minimize</em></a></td>
+<td><a class="reference internal" href="min_modify.html"><em>min_modify</em></a></td>
+<td><a class="reference internal" href="min_style.html"><em>min_style</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="molecule.html"><em>molecule</em></a></td>
+<td><a class="reference internal" href="neb.html"><em>neb</em></a></td>
+<td><a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a></td>
+<td><a class="reference internal" href="neighbor.html"><em>neighbor</em></a></td>
+<td><a class="reference internal" href="newton.html"><em>newton</em></a></td>
+<td><a class="reference internal" href="next.html"><em>next</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="package.html"><em>package</em></a></td>
+<td><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></td>
+<td><a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a></td>
+<td><a class="reference internal" href="pair_style.html"><em>pair_style</em></a></td>
+<td><a class="reference internal" href="pair_write.html"><em>pair_write</em></a></td>
+<td><a class="reference internal" href="partition.html"><em>partition</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="prd.html"><em>prd</em></a></td>
+<td><a class="reference internal" href="print.html"><em>print</em></a></td>
+<td><a class="reference internal" href="processors.html"><em>processors</em></a></td>
+<td><a class="reference internal" href="python.html"><em>python</em></a></td>
+<td><a class="reference internal" href="quit.html"><em>quit</em></a></td>
+<td><a class="reference internal" href="read_data.html"><em>read_data</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="read_dump.html"><em>read_dump</em></a></td>
+<td><a class="reference internal" href="read_restart.html"><em>read_restart</em></a></td>
+<td><a class="reference internal" href="region.html"><em>region</em></a></td>
+<td><a class="reference internal" href="replicate.html"><em>replicate</em></a></td>
+<td><a class="reference internal" href="rerun.html"><em>rerun</em></a></td>
+<td><a class="reference internal" href="reset_timestep.html"><em>reset_timestep</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="restart.html"><em>restart</em></a></td>
+<td><a class="reference internal" href="run.html"><em>run</em></a></td>
+<td><a class="reference internal" href="run_style.html"><em>run_style</em></a></td>
+<td><a class="reference internal" href="set.html"><em>set</em></a></td>
+<td><a class="reference internal" href="shell.html"><em>shell</em></a></td>
+<td><a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="suffix.html"><em>suffix</em></a></td>
+<td><a class="reference internal" href="tad.html"><em>tad</em></a></td>
+<td><a class="reference internal" href="temper.html"><em>temper</em></a></td>
+<td><a class="reference internal" href="thermo.html"><em>thermo</em></a></td>
+<td><a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a></td>
+<td><a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="timestep.html"><em>timestep</em></a></td>
+<td><a class="reference internal" href="uncompute.html"><em>uncompute</em></a></td>
+<td><a class="reference internal" href="undump.html"><em>undump</em></a></td>
+<td><a class="reference internal" href="unfix.html"><em>unfix</em></a></td>
+<td><a class="reference internal" href="units.html"><em>units</em></a></td>
+<td><a class="reference internal" href="variable.html"><em>variable</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="velocity.html"><em>velocity</em></a></td>
+<td><a class="reference internal" href="write_data.html"><em>write_data</em></a></td>
+<td><a class="reference internal" href="write_dump.html"><em>write_dump</em></a></td>
+<td><a class="reference internal" href="write_restart.html"><em>write_restart</em></a></td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+</tr>
+</tbody>
+</table>
+<p>These are additional commands in USER packages, which can be used if
+<a class="reference internal" href="Section_start.html#start-3"><span>LAMMPS is built with the appropriate package</span></a>.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="100%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td><a class="reference internal" href="group2ndx.html"><em>group2ndx</em></a></td>
+</tr>
+</tbody>
+</table>
+</div>
+<hr class="docutils" />
+<div class="section" id="fix-styles">
+<h2>3.6. Fix styles<a class="headerlink" href="#fix-styles" title="Permalink to this headline">¶</a></h2>
+<p>See the <a class="reference internal" href="fix.html"><em>fix</em></a> command for one-line descriptions of each style
 or click on the style itself for a full description.  Some of the
 styles have accelerated versions, which can be used if LAMMPS is built
-with the <A HREF = "Section_accelerate.html">appropriate accelerated package</A>.
+with the <a class="reference internal" href="Section_accelerate.html"><em>appropriate accelerated package</em></a>.
 This is indicated by additional letters in parenthesis: c = USER-CUDA,
-g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR ALIGN="center"><TD ><A HREF = "fix_adapt.html">adapt</A></TD><TD ><A HREF = "fix_addforce.html">addforce (c)</A></TD><TD ><A HREF = "fix_append_atoms.html">append/atoms</A></TD><TD ><A HREF = "fix_atom_swap.html">atom/swap</A></TD><TD ><A HREF = "fix_aveforce.html">aveforce (c)</A></TD><TD ><A HREF = "fix_ave_atom.html">ave/atom</A></TD><TD ><A HREF = "fix_ave_chunk.html">ave/chunk</A></TD><TD ><A HREF = "fix_ave_correlate.html">ave/correlate</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_ave_histo.html">ave/histo</A></TD><TD ><A HREF = "fix_ave_histo.html">ave/histo/weight</A></TD><TD ><A HREF = "fix_ave_spatial.html">ave/spatial</A></TD><TD ><A HREF = "fix_ave_time.html">ave/time</A></TD><TD ><A HREF = "fix_balance.html">balance</A></TD><TD ><A HREF = "fix_bond_break.html">bond/break</A></TD><TD ><A HREF = "fix_bond_create.html">bond/create</A></TD><TD ><A HREF = "fix_bond_swap.html">bond/swap</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_box_relax.html">box/relax</A></TD><TD ><A HREF = "fix_deform.html">deform</A></TD><TD ><A HREF = "fix_deposit.html">deposit</A></TD><TD ><A HREF = "fix_drag.html">drag</A></TD><TD ><A HREF = "fix_dt_reset.html">dt/reset</A></TD><TD ><A HREF = "fix_efield.html">efield</A></TD><TD ><A HREF = "fix_enforce2d.html">enforce2d (c)</A></TD><TD ><A HREF = "fix_evaporate.html">evaporate</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_external.html">external</A></TD><TD ><A HREF = "fix_freeze.html">freeze (c)</A></TD><TD ><A HREF = "fix_gcmc.html">gcmc</A></TD><TD ><A HREF = "fix_gld.html">gld</A></TD><TD ><A HREF = "fix_gravity.html">gravity (co)</A></TD><TD ><A HREF = "fix_heat.html">heat</A></TD><TD ><A HREF = "fix_indent.html">indent</A></TD><TD ><A HREF = "fix_langevin.html">langevin (k)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_lineforce.html">lineforce</A></TD><TD ><A HREF = "fix_momentum.html">momentum</A></TD><TD ><A HREF = "fix_move.html">move</A></TD><TD ><A HREF = "fix_msst.html">msst</A></TD><TD ><A HREF = "fix_neb.html">neb</A></TD><TD ><A HREF = "fix_nh.html">nph (o)</A></TD><TD ><A HREF = "fix_nphug.html">nphug (o)</A></TD><TD ><A HREF = "fix_nph_asphere.html">nph/asphere (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_nph_sphere.html">nph/sphere (o)</A></TD><TD ><A HREF = "fix_nh.html">npt (co)</A></TD><TD ><A HREF = "fix_npt_asphere.html">npt/asphere (o)</A></TD><TD ><A HREF = "fix_npt_sphere.html">npt/sphere (o)</A></TD><TD ><A HREF = "fix_nve.html">nve (cko)</A></TD><TD ><A HREF = "fix_nve_asphere.html">nve/asphere</A></TD><TD ><A HREF = "fix_nve_asphere_noforce.html">nve/asphere/noforce</A></TD><TD ><A HREF = "fix_nve_body.html">nve/body</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_nve_limit.html">nve/limit</A></TD><TD ><A HREF = "fix_nve_line.html">nve/line</A></TD><TD ><A HREF = "fix_nve_noforce.html">nve/noforce</A></TD><TD ><A HREF = "fix_nve_sphere.html">nve/sphere (o)</A></TD><TD ><A HREF = "fix_nve_tri.html">nve/tri</A></TD><TD ><A HREF = "fix_nh.html">nvt (co)</A></TD><TD ><A HREF = "fix_nvt_asphere.html">nvt/asphere (o)</A></TD><TD ><A HREF = "fix_nvt_sllod.html">nvt/sllod (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_nvt_sphere.html">nvt/sphere (o)</A></TD><TD ><A HREF = "fix_oneway.html">oneway</A></TD><TD ><A HREF = "fix_orient_fcc.html">orient/fcc</A></TD><TD ><A HREF = "fix_planeforce.html">planeforce</A></TD><TD ><A HREF = "fix_poems.html">poems</A></TD><TD ><A HREF = "fix_pour.html">pour</A></TD><TD ><A HREF = "fix_press_berendsen.html">press/berendsen</A></TD><TD ><A HREF = "fix_print.html">print</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_property_atom.html">property/atom</A></TD><TD ><A HREF = "fix_qeq_comb.html">qeq/comb (o)</A></TD><TD ><A HREF = "fix_qeq.html">qeq/dynamic</A></TD><TD ><A HREF = "fix_qeq.html">qeq/point</A></TD><TD ><A HREF = "fix_qeq.html">qeq/shielded</A></TD><TD ><A HREF = "fix_qeq.html">qeq/slater</A></TD><TD ><A HREF = "fix_reax_bonds.html">reax/bonds</A></TD><TD ><A HREF = "fix_recenter.html">recenter</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_restrain.html">restrain</A></TD><TD ><A HREF = "fix_rigid.html">rigid (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nph (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/npt (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nve (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/nvt (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small (o)</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nph</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_rigid.html">rigid/small/npt</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nve</A></TD><TD ><A HREF = "fix_rigid.html">rigid/small/nvt</A></TD><TD ><A HREF = "fix_setforce.html">setforce (c)</A></TD><TD ><A HREF = "fix_shake.html">shake (c)</A></TD><TD ><A HREF = "fix_spring.html">spring</A></TD><TD ><A HREF = "fix_spring_rg.html">spring/rg</A></TD><TD ><A HREF = "fix_spring_self.html">spring/self</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_srd.html">srd</A></TD><TD ><A HREF = "fix_store_force.html">store/force</A></TD><TD ><A HREF = "fix_store_state.html">store/state</A></TD><TD ><A HREF = "fix_temp_berendsen.html">temp/berendsen (c)</A></TD><TD ><A HREF = "fix_temp_csvr.html">temp/csld</A></TD><TD ><A HREF = "fix_temp_csvr.html">temp/csvr</A></TD><TD ><A HREF = "fix_temp_rescale.html">temp/rescale (c)</A></TD><TD ><A HREF = "fix_tfmc.html">tfmc</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_thermal_conductivity.html">thermal/conductivity</A></TD><TD ><A HREF = "fix_tmd.html">tmd</A></TD><TD ><A HREF = "fix_ttm.html">ttm</A></TD><TD ><A HREF = "fix_tune_kspace.html">tune/kspace</A></TD><TD ><A HREF = "fix_vector.html">vector</A></TD><TD ><A HREF = "fix_viscosity.html">viscosity</A></TD><TD ><A HREF = "fix_viscous.html">viscous (c)</A></TD><TD ><A HREF = "fix_wall.html">wall/colloid</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_wall_gran.html">wall/gran</A></TD><TD ><A HREF = "fix_wall.html">wall/harmonic</A></TD><TD ><A HREF = "fix_wall.html">wall/lj1043</A></TD><TD ><A HREF = "fix_wall.html">wall/lj126</A></TD><TD ><A HREF = "fix_wall.html">wall/lj93</A></TD><TD ><A HREF = "fix_wall_piston.html">wall/piston</A></TD><TD ><A HREF = "fix_wall_reflect.html">wall/reflect</A></TD><TD ><A HREF = "fix_wall_region.html">wall/region</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_wall_srd.html">wall/srd</A> 
-</TD></TR></TABLE></DIV>
-
-<P>These are additional fix styles in USER packages, which can be used if
-<A HREF = "Section_start.html#start_3">LAMMPS is built with the appropriate
-package</A>.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR ALIGN="center"><TD ><A HREF = "fix_adapt_fep.html">adapt/fep</A></TD><TD ><A HREF = "fix_addtorque.html">addtorque</A></TD><TD ><A HREF = "fix_atc.html">atc</A></TD><TD ><A HREF = "fix_ave_spatial_sphere.html">ave/spatial/sphere</A></TD><TD ><A HREF = "fix_drude.html">drude</A></TD><TD ><A HREF = "fix_drude_transform.html">drude/transform/direct</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_drude_transform.html">drude/transform/reverse</A></TD><TD ><A HREF = "fix_colvars.html">colvars</A></TD><TD ><A HREF = "fix_gle.html">gle</A></TD><TD ><A HREF = "fix_imd.html">imd</A></TD><TD ><A HREF = "fix_ipi.html">ipi</A></TD><TD ><A HREF = "fix_langevin_drude.html">langevin/drude</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_langevin_eff.html">langevin/eff</A></TD><TD ><A HREF = "fix_lb_fluid.html">lb/fluid</A></TD><TD ><A HREF = "fix_lb_momentum.html">lb/momentum</A></TD><TD ><A HREF = "fix_lb_pc.html">lb/pc</A></TD><TD ><A HREF = "fix_lb_rigid_pc_sphere.html">lb/rigid/pc/sphere</A></TD><TD ><A HREF = "fix_lb_viscous.html">lb/viscous</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_meso.html">meso</A></TD><TD ><A HREF = "fix_meso_stationary.html">meso/stationary</A></TD><TD ><A HREF = "fix_nh_eff.html">nph/eff</A></TD><TD ><A HREF = "fix_nh_eff.html">npt/eff</A></TD><TD ><A HREF = "fix_nve_eff.html">nve/eff</A></TD><TD ><A HREF = "fix_nh_eff.html">nvt/eff</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_nvt_sllod_eff.html">nvt/sllod/eff</A></TD><TD ><A HREF = "fix_phonon.html">phonon</A></TD><TD ><A HREF = "fix_pimd.html">pimd</A></TD><TD ><A HREF = "fix_qbmsst.html">qbmsst</A></TD><TD ><A HREF = "fix_qeq_reax.html">qeq/reax</A></TD><TD ><A HREF = "fix_qmmm.html">qmmm</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_qtb.html">qtb</A></TD><TD ><A HREF = "fix_reax_bonds.html">reax/c/bonds</A></TD><TD ><A HREF = "fix_reaxc_species.html">reax/c/species</A></TD><TD ><A HREF = "fix_saed_vtk.html">saed/vtk</A></TD><TD ><A HREF = "fix_smd.html">smd</A></TD><TD ><A HREF = "fix_temp_rescale_eff.html">temp/rescale/eff</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "fix_ti_rs.html">ti/rs</A></TD><TD ><A HREF = "fix_ti_spring.html">ti/spring</A></TD><TD ><A HREF = "fix_ttm.html">ttm/mod</A> 
-</TD></TR></TABLE></DIV>
-
-<HR>
-
-<H4>Compute styles 
-</H4>
-<P>See the <A HREF = "compute.html">compute</A> command for one-line descriptions of
+g = GPU, i = USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="16%" />
+<col width="11%" />
+<col width="12%" />
+<col width="13%" />
+<col width="10%" />
+<col width="11%" />
+<col width="15%" />
+<col width="12%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td><a class="reference internal" href="fix_adapt.html"><em>adapt</em></a></td>
+<td><a class="reference internal" href="fix_addforce.html"><em>addforce (c)</em></a></td>
+<td><a class="reference internal" href="fix_append_atoms.html"><em>append/atoms</em></a></td>
+<td><a class="reference internal" href="fix_atom_swap.html"><em>atom/swap</em></a></td>
+<td><a class="reference internal" href="fix_aveforce.html"><em>aveforce (c)</em></a></td>
+<td><a class="reference internal" href="fix_ave_atom.html"><em>ave/atom</em></a></td>
+<td><a class="reference internal" href="fix_ave_chunk.html"><em>ave/chunk</em></a></td>
+<td><a class="reference internal" href="fix_ave_correlate.html"><em>ave/correlate</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="fix_ave_histo.html"><em>ave/histo</em></a></td>
+<td><a class="reference internal" href="fix_ave_histo.html"><em>ave/histo/weight</em></a></td>
+<td><a class="reference internal" href="fix_ave_spatial.html"><em>ave/spatial</em></a></td>
+<td><a class="reference internal" href="fix_ave_time.html"><em>ave/time</em></a></td>
+<td><a class="reference internal" href="fix_balance.html"><em>balance</em></a></td>
+<td><a class="reference internal" href="fix_bond_break.html"><em>bond/break</em></a></td>
+<td><a class="reference internal" href="fix_bond_create.html"><em>bond/create</em></a></td>
+<td><a class="reference internal" href="fix_bond_swap.html"><em>bond/swap</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="fix_box_relax.html"><em>box/relax</em></a></td>
+<td><a class="reference internal" href="fix_deform.html"><em>deform</em></a></td>
+<td><a class="reference internal" href="fix_deposit.html"><em>deposit</em></a></td>
+<td><a class="reference internal" href="fix_drag.html"><em>drag</em></a></td>
+<td><a class="reference internal" href="fix_dt_reset.html"><em>dt/reset</em></a></td>
+<td><a class="reference internal" href="fix_efield.html"><em>efield</em></a></td>
+<td><a class="reference internal" href="fix_enforce2d.html"><em>enforce2d (c)</em></a></td>
+<td><a class="reference internal" href="fix_evaporate.html"><em>evaporate</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="fix_external.html"><em>external</em></a></td>
+<td><a class="reference internal" href="fix_freeze.html"><em>freeze (c)</em></a></td>
+<td><a class="reference internal" href="fix_gcmc.html"><em>gcmc</em></a></td>
+<td><a class="reference internal" href="fix_gld.html"><em>gld</em></a></td>
+<td><a class="reference internal" href="fix_gravity.html"><em>gravity (co)</em></a></td>
+<td><a class="reference internal" href="fix_heat.html"><em>heat</em></a></td>
+<td><a class="reference internal" href="fix_indent.html"><em>indent</em></a></td>
+<td><a class="reference internal" href="fix_langevin.html"><em>langevin (k)</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="fix_lineforce.html"><em>lineforce</em></a></td>
+<td><a class="reference internal" href="fix_momentum.html"><em>momentum</em></a></td>
+<td><a class="reference internal" href="fix_move.html"><em>move</em></a></td>
+<td><a class="reference internal" href="fix_msst.html"><em>msst</em></a></td>
+<td><a class="reference internal" href="fix_neb.html"><em>neb</em></a></td>
+<td><a class="reference internal" href="fix_nh.html"><em>nph (o)</em></a></td>
+<td><a class="reference internal" href="fix_nphug.html"><em>nphug (o)</em></a></td>
+<td><a class="reference internal" href="fix_nph_asphere.html"><em>nph/asphere (o)</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="fix_nph_sphere.html"><em>nph/sphere (o)</em></a></td>
+<td><a class="reference internal" href="fix_nh.html"><em>npt (co)</em></a></td>
+<td><a class="reference internal" href="fix_npt_asphere.html"><em>npt/asphere (o)</em></a></td>
+<td><a class="reference internal" href="fix_npt_sphere.html"><em>npt/sphere (o)</em></a></td>
+<td><a class="reference internal" href="fix_nve.html"><em>nve (cko)</em></a></td>
+<td><a class="reference internal" href="fix_nve_asphere.html"><em>nve/asphere</em></a></td>
+<td><a class="reference internal" href="fix_nve_asphere_noforce.html"><em>nve/asphere/noforce</em></a></td>
+<td><a class="reference internal" href="fix_nve_body.html"><em>nve/body</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="fix_nve_limit.html"><em>nve/limit</em></a></td>
+<td><a class="reference internal" href="fix_nve_line.html"><em>nve/line</em></a></td>
+<td><a class="reference internal" href="fix_nve_noforce.html"><em>nve/noforce</em></a></td>
+<td><a class="reference internal" href="fix_nve_sphere.html"><em>nve/sphere (o)</em></a></td>
+<td><a class="reference internal" href="fix_nve_tri.html"><em>nve/tri</em></a></td>
+<td><a class="reference internal" href="fix_nh.html"><em>nvt (co)</em></a></td>
+<td><a class="reference internal" href="fix_nvt_asphere.html"><em>nvt/asphere (o)</em></a></td>
+<td><a class="reference internal" href="fix_nvt_sllod.html"><em>nvt/sllod (o)</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="fix_nvt_sphere.html"><em>nvt/sphere (o)</em></a></td>
+<td><a class="reference internal" href="fix_oneway.html"><em>oneway</em></a></td>
+<td><a class="reference internal" href="fix_orient_fcc.html"><em>orient/fcc</em></a></td>
+<td><a class="reference internal" href="fix_planeforce.html"><em>planeforce</em></a></td>
+<td><a class="reference internal" href="fix_poems.html"><em>poems</em></a></td>
+<td><a class="reference internal" href="fix_pour.html"><em>pour</em></a></td>
+<td><a class="reference internal" href="fix_press_berendsen.html"><em>press/berendsen</em></a></td>
+<td><a class="reference internal" href="fix_print.html"><em>print</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="fix_property_atom.html"><em>property/atom</em></a></td>
+<td><a class="reference internal" href="fix_qeq_comb.html"><em>qeq/comb (o)</em></a></td>
+<td><a class="reference internal" href="fix_qeq.html"><em>qeq/dynamic</em></a></td>
+<td><a class="reference internal" href="fix_qeq.html"><em>qeq/point</em></a></td>
+<td><a class="reference internal" href="fix_qeq.html"><em>qeq/shielded</em></a></td>
+<td><a class="reference internal" href="fix_qeq.html"><em>qeq/slater</em></a></td>
+<td><a class="reference internal" href="fix_reax_bonds.html"><em>reax/bonds</em></a></td>
+<td><a class="reference internal" href="fix_recenter.html"><em>recenter</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="fix_restrain.html"><em>restrain</em></a></td>
+<td><a class="reference internal" href="fix_rigid.html"><em>rigid (o)</em></a></td>
+<td><a class="reference internal" href="fix_rigid.html"><em>rigid/nph (o)</em></a></td>
+<td><a class="reference internal" href="fix_rigid.html"><em>rigid/npt (o)</em></a></td>
+<td><a class="reference internal" href="fix_rigid.html"><em>rigid/nve (o)</em></a></td>
+<td><a class="reference internal" href="fix_rigid.html"><em>rigid/nvt (o)</em></a></td>
+<td><a class="reference internal" href="fix_rigid.html"><em>rigid/small (o)</em></a></td>
+<td><a class="reference internal" href="fix_rigid.html"><em>rigid/small/nph</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="fix_rigid.html"><em>rigid/small/npt</em></a></td>
+<td><a class="reference internal" href="fix_rigid.html"><em>rigid/small/nve</em></a></td>
+<td><a class="reference internal" href="fix_rigid.html"><em>rigid/small/nvt</em></a></td>
+<td><a class="reference internal" href="fix_setforce.html"><em>setforce (c)</em></a></td>
+<td><a class="reference internal" href="fix_shake.html"><em>shake (c)</em></a></td>
+<td><a class="reference internal" href="fix_spring.html"><em>spring</em></a></td>
+<td><a class="reference internal" href="fix_spring_rg.html"><em>spring/rg</em></a></td>
+<td><a class="reference internal" href="fix_spring_self.html"><em>spring/self</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="fix_srd.html"><em>srd</em></a></td>
+<td><a class="reference internal" href="fix_store_force.html"><em>store/force</em></a></td>
+<td><a class="reference internal" href="fix_store_state.html"><em>store/state</em></a></td>
+<td><a class="reference internal" href="fix_temp_berendsen.html"><em>temp/berendsen (c)</em></a></td>
+<td><a class="reference internal" href="fix_temp_csvr.html"><em>temp/csld</em></a></td>
+<td><a class="reference internal" href="fix_temp_csvr.html"><em>temp/csvr</em></a></td>
+<td><a class="reference internal" href="fix_temp_rescale.html"><em>temp/rescale (c)</em></a></td>
+<td><a class="reference internal" href="fix_tfmc.html"><em>tfmc</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="fix_thermal_conductivity.html"><em>thermal/conductivity</em></a></td>
+<td><a class="reference internal" href="fix_tmd.html"><em>tmd</em></a></td>
+<td><a class="reference internal" href="fix_ttm.html"><em>ttm</em></a></td>
+<td><a class="reference internal" href="fix_tune_kspace.html"><em>tune/kspace</em></a></td>
+<td><a class="reference internal" href="fix_vector.html"><em>vector</em></a></td>
+<td><a class="reference internal" href="fix_viscosity.html"><em>viscosity</em></a></td>
+<td><a class="reference internal" href="fix_viscous.html"><em>viscous (c)</em></a></td>
+<td><a class="reference internal" href="fix_wall.html"><em>wall/colloid</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="fix_wall_gran.html"><em>wall/gran</em></a></td>
+<td><a class="reference internal" href="fix_wall.html"><em>wall/harmonic</em></a></td>
+<td><a class="reference internal" href="fix_wall.html"><em>wall/lj1043</em></a></td>
+<td><a class="reference internal" href="fix_wall.html"><em>wall/lj126</em></a></td>
+<td><a class="reference internal" href="fix_wall.html"><em>wall/lj93</em></a></td>
+<td><a class="reference internal" href="fix_wall_piston.html"><em>wall/piston</em></a></td>
+<td><a class="reference internal" href="fix_wall_reflect.html"><em>wall/reflect</em></a></td>
+<td><a class="reference internal" href="fix_wall_region.html"><em>wall/region</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="fix_wall_srd.html"><em>wall/srd</em></a></td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+</tr>
+</tbody>
+</table>
+<p>These are additional fix styles in USER packages, which can be used if
+<a class="reference internal" href="Section_start.html#start-3"><span>LAMMPS is built with the appropriate package</span></a>.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="18%" />
+<col width="15%" />
+<col width="14%" />
+<col width="17%" />
+<col width="17%" />
+<col width="18%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td><a class="reference internal" href="fix_adapt_fep.html"><em>adapt/fep</em></a></td>
+<td><a class="reference internal" href="fix_addtorque.html"><em>addtorque</em></a></td>
+<td><a class="reference internal" href="fix_atc.html"><em>atc</em></a></td>
+<td><a class="reference internal" href="fix_ave_spatial_sphere.html"><em>ave/spatial/sphere</em></a></td>
+<td><a class="reference internal" href="fix_drude.html"><em>drude</em></a></td>
+<td><a class="reference internal" href="fix_drude_transform.html"><em>drude/transform/direct</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="fix_drude_transform.html"><em>drude/transform/reverse</em></a></td>
+<td><a class="reference internal" href="fix_colvars.html"><em>colvars</em></a></td>
+<td><a class="reference internal" href="fix_gle.html"><em>gle</em></a></td>
+<td><a class="reference internal" href="fix_imd.html"><em>imd</em></a></td>
+<td><a class="reference internal" href="fix_ipi.html"><em>ipi</em></a></td>
+<td><a class="reference internal" href="fix_langevin_drude.html"><em>langevin/drude</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="fix_langevin_eff.html"><em>langevin/eff</em></a></td>
+<td><a class="reference internal" href="fix_lb_fluid.html"><em>lb/fluid</em></a></td>
+<td><a class="reference internal" href="fix_lb_momentum.html"><em>lb/momentum</em></a></td>
+<td><a class="reference internal" href="fix_lb_pc.html"><em>lb/pc</em></a></td>
+<td><a class="reference internal" href="fix_lb_rigid_pc_sphere.html"><em>lb/rigid/pc/sphere</em></a></td>
+<td><a class="reference internal" href="fix_lb_viscous.html"><em>lb/viscous</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="fix_meso.html"><em>meso</em></a></td>
+<td><a class="reference internal" href="fix_meso_stationary.html"><em>meso/stationary</em></a></td>
+<td><a class="reference internal" href="fix_nh_eff.html"><em>nph/eff</em></a></td>
+<td><a class="reference internal" href="fix_nh_eff.html"><em>npt/eff</em></a></td>
+<td><a class="reference internal" href="fix_nve_eff.html"><em>nve/eff</em></a></td>
+<td><a class="reference internal" href="fix_nh_eff.html"><em>nvt/eff</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="fix_nvt_sllod_eff.html"><em>nvt/sllod/eff</em></a></td>
+<td><a class="reference internal" href="fix_phonon.html"><em>phonon</em></a></td>
+<td><a class="reference internal" href="fix_pimd.html"><em>pimd</em></a></td>
+<td><a class="reference internal" href="fix_qbmsst.html"><em>qbmsst</em></a></td>
+<td><a class="reference internal" href="fix_qeq_reax.html"><em>qeq/reax</em></a></td>
+<td><a class="reference internal" href="fix_qmmm.html"><em>qmmm</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="fix_qtb.html"><em>qtb</em></a></td>
+<td><a class="reference internal" href="fix_reax_bonds.html"><em>reax/c/bonds</em></a></td>
+<td><a class="reference internal" href="fix_reaxc_species.html"><em>reax/c/species</em></a></td>
+<td><a class="reference internal" href="fix_saed_vtk.html"><em>saed/vtk</em></a></td>
+<td><a class="reference internal" href="fix_smd.html"><em>smd</em></a></td>
+<td><a class="reference internal" href="fix_temp_rescale_eff.html"><em>temp/rescale/eff</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="fix_ti_rs.html"><em>ti/rs</em></a></td>
+<td><a class="reference internal" href="fix_ti_spring.html"><em>ti/spring</em></a></td>
+<td><a class="reference internal" href="fix_ttm.html"><em>ttm/mod</em></a></td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+</tr>
+</tbody>
+</table>
+</div>
+<hr class="docutils" />
+<div class="section" id="compute-styles">
+<h2>3.7. Compute styles<a class="headerlink" href="#compute-styles" title="Permalink to this headline">¶</a></h2>
+<p>See the <a class="reference internal" href="compute.html"><em>compute</em></a> command for one-line descriptions of
 each style or click on the style itself for a full description.  Some
 of the styles have accelerated versions, which can be used if LAMMPS
-is built with the <A HREF = "Section_accelerate.html">appropriate accelerated
-package</A>.  This is indicated by additional
+is built with the <a class="reference internal" href="Section_accelerate.html"><em>appropriate accelerated package</em></a>.  This is indicated by additional
 letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
-KOKKOS, o = USER-OMP, t = OPT.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR ALIGN="center"><TD ><A HREF = "compute_angle_local.html">angle/local</A></TD><TD ><A HREF = "compute_angmom_chunk.html">angmom/chunk</A></TD><TD ><A HREF = "compute_body_local.html">body/local</A></TD><TD ><A HREF = "compute_bond_local.html">bond/local</A></TD><TD ><A HREF = "compute_centro_atom.html">centro/atom</A></TD><TD ><A HREF = "compute_chunk_atom.html">chunk/atom</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_cluster_atom.html">cluster/atom</A></TD><TD ><A HREF = "compute_cna_atom.html">cna/atom</A></TD><TD ><A HREF = "compute_com.html">com</A></TD><TD ><A HREF = "compute_com_chunk.html">com/chunk</A></TD><TD ><A HREF = "compute_contact_atom.html">contact/atom</A></TD><TD ><A HREF = "compute_coord_atom.html">coord/atom</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_damage_atom.html">damage/atom</A></TD><TD ><A HREF = "compute_dihedral_local.html">dihedral/local</A></TD><TD ><A HREF = "compute_dilatation_atom.html">dilatation/atom</A></TD><TD ><A HREF = "compute_displace_atom.html">displace/atom</A></TD><TD ><A HREF = "compute_erotate_asphere.html">erotate/asphere</A></TD><TD ><A HREF = "compute_erotate_rigid.html">erotate/rigid</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_erotate_sphere.html">erotate/sphere</A></TD><TD ><A HREF = "compute_erotate_sphere_atom.html">erotate/sphere/atom</A></TD><TD ><A HREF = "compute_event_displace.html">event/displace</A></TD><TD ><A HREF = "compute_group_group.html">group/group</A></TD><TD ><A HREF = "compute_gyration.html">gyration</A></TD><TD ><A HREF = "compute_gyration_chunk.html">gyration/chunk</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_heat_flux.html">heat/flux</A></TD><TD ><A HREF = "compute_improper_local.html">improper/local</A></TD><TD ><A HREF = "compute_inertia_chunk.html">inertia/chunk</A></TD><TD ><A HREF = "compute_ke.html">ke</A></TD><TD ><A HREF = "compute_ke_atom.html">ke/atom</A></TD><TD ><A HREF = "compute_ke_rigid.html">ke/rigid</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_msd.html">msd</A></TD><TD ><A HREF = "compute_msd_chunk.html">msd/chunk</A></TD><TD ><A HREF = "compute_msd_nongauss.html">msd/nongauss</A></TD><TD ><A HREF = "compute_omega_chunk.html">omega/chunk</A></TD><TD ><A HREF = "compute_pair.html">pair</A></TD><TD ><A HREF = "compute_pair_local.html">pair/local</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_pe.html">pe (c)</A></TD><TD ><A HREF = "compute_pe_atom.html">pe/atom</A></TD><TD ><A HREF = "compute_plasticity_atom.html">plasticity/atom</A></TD><TD ><A HREF = "compute_pressure.html">pressure (c)</A></TD><TD ><A HREF = "compute_property_atom.html">property/atom</A></TD><TD ><A HREF = "compute_property_local.html">property/local</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_property_chunk.html">property/chunk</A></TD><TD ><A HREF = "compute_rdf.html">rdf</A></TD><TD ><A HREF = "compute_reduce.html">reduce</A></TD><TD ><A HREF = "compute_reduce.html">reduce/region</A></TD><TD ><A HREF = "compute_slice.html">slice</A></TD><TD ><A HREF = "compute_sna.html">sna/atom</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_sna.html">snad/atom</A></TD><TD ><A HREF = "compute_sna.html">snav/atom</A></TD><TD ><A HREF = "compute_stress_atom.html">stress/atom</A></TD><TD ><A HREF = "compute_temp.html">temp (c)</A></TD><TD ><A HREF = "compute_temp_asphere.html">temp/asphere</A></TD><TD ><A HREF = "compute_temp_com.html">temp/com</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_temp_chunk.html">temp/chunk</A></TD><TD ><A HREF = "compute_temp_deform.html">temp/deform</A></TD><TD ><A HREF = "compute_temp_partial.html">temp/partial (c)</A></TD><TD ><A HREF = "compute_temp_profile.html">temp/profile</A></TD><TD ><A HREF = "compute_temp_ramp.html">temp/ramp</A></TD><TD ><A HREF = "compute_temp_region.html">temp/region</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_temp_sphere.html">temp/sphere</A></TD><TD ><A HREF = "compute_ti.html">ti</A></TD><TD ><A HREF = "compute_torque_chunk.html">torque/chunk</A></TD><TD ><A HREF = "compute_vacf.html">vacf</A></TD><TD ><A HREF = "compute_vcm_chunk.html">vcm/chunk</A></TD><TD ><A HREF = "compute_voronoi_atom.html">voronoi/atom</A> 
-</TD></TR></TABLE></DIV>
-
-<P>These are additional compute styles in USER packages, which can be
-used if <A HREF = "Section_start.html#start_3">LAMMPS is built with the appropriate
-package</A>.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR ALIGN="center"><TD ><A HREF = "compute_ackland_atom.html">ackland/atom</A></TD><TD ><A HREF = "compute_basal_atom.html">basal/atom</A></TD><TD ><A HREF = "compute_fep.html">fep</A></TD><TD ><A HREF = "compute_ke_eff.html">ke/eff</A></TD><TD ><A HREF = "compute_ke_atom_eff.html">ke/atom/eff</A></TD><TD ><A HREF = "compute_meso_e_atom.html">meso_e/atom</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_meso_rho_atom.html">meso_rho/atom</A></TD><TD ><A HREF = "compute_meso_t_atom.html">meso_t/atom</A></TD><TD ><A HREF = "compute_saed.html">saed</A></TD><TD ><A HREF = "compute_temp_drude.html">temp/drude</A></TD><TD ><A HREF = "compute_temp_eff.html">temp/eff</A></TD><TD ><A HREF = "compute_temp_deform_eff.html">temp/deform/eff</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "compute_temp_region_eff.html">temp/region/eff</A></TD><TD ><A HREF = "compute_temp_rotate.html">temp/rotate</A></TD><TD ><A HREF = "compute_xrd.html">xrd</A> 
-</TD></TR></TABLE></DIV>
-
-<HR>
-
-<H4>Pair_style potentials 
-</H4>
-<P>See the <A HREF = "pair_style.html">pair_style</A> command for an overview of pair
+KOKKOS, o = USER-OMP, t = OPT.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="16%" />
+<col width="19%" />
+<col width="17%" />
+<col width="15%" />
+<col width="17%" />
+<col width="16%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td><a class="reference internal" href="compute_angle_local.html"><em>angle/local</em></a></td>
+<td><a class="reference internal" href="compute_angmom_chunk.html"><em>angmom/chunk</em></a></td>
+<td><a class="reference internal" href="compute_body_local.html"><em>body/local</em></a></td>
+<td><a class="reference internal" href="compute_bond_local.html"><em>bond/local</em></a></td>
+<td><a class="reference internal" href="compute_centro_atom.html"><em>centro/atom</em></a></td>
+<td><a class="reference internal" href="compute_chunk_atom.html"><em>chunk/atom</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="compute_cluster_atom.html"><em>cluster/atom</em></a></td>
+<td><a class="reference internal" href="compute_cna_atom.html"><em>cna/atom</em></a></td>
+<td><a class="reference internal" href="compute_com.html"><em>com</em></a></td>
+<td><a class="reference internal" href="compute_com_chunk.html"><em>com/chunk</em></a></td>
+<td><a class="reference internal" href="compute_contact_atom.html"><em>contact/atom</em></a></td>
+<td><a class="reference internal" href="compute_coord_atom.html"><em>coord/atom</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="compute_damage_atom.html"><em>damage/atom</em></a></td>
+<td><a class="reference internal" href="compute_dihedral_local.html"><em>dihedral/local</em></a></td>
+<td><a class="reference internal" href="compute_dilatation_atom.html"><em>dilatation/atom</em></a></td>
+<td><a class="reference internal" href="compute_displace_atom.html"><em>displace/atom</em></a></td>
+<td><a class="reference internal" href="compute_erotate_asphere.html"><em>erotate/asphere</em></a></td>
+<td><a class="reference internal" href="compute_erotate_rigid.html"><em>erotate/rigid</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="compute_erotate_sphere.html"><em>erotate/sphere</em></a></td>
+<td><a class="reference internal" href="compute_erotate_sphere_atom.html"><em>erotate/sphere/atom</em></a></td>
+<td><a class="reference internal" href="compute_event_displace.html"><em>event/displace</em></a></td>
+<td><a class="reference internal" href="compute_group_group.html"><em>group/group</em></a></td>
+<td><a class="reference internal" href="compute_gyration.html"><em>gyration</em></a></td>
+<td><a class="reference internal" href="compute_gyration_chunk.html"><em>gyration/chunk</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="compute_heat_flux.html"><em>heat/flux</em></a></td>
+<td><a class="reference internal" href="compute_improper_local.html"><em>improper/local</em></a></td>
+<td><a class="reference internal" href="compute_inertia_chunk.html"><em>inertia/chunk</em></a></td>
+<td><a class="reference internal" href="compute_ke.html"><em>ke</em></a></td>
+<td><a class="reference internal" href="compute_ke_atom.html"><em>ke/atom</em></a></td>
+<td><a class="reference internal" href="compute_ke_rigid.html"><em>ke/rigid</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="compute_msd.html"><em>msd</em></a></td>
+<td><a class="reference internal" href="compute_msd_chunk.html"><em>msd/chunk</em></a></td>
+<td><a class="reference internal" href="compute_msd_nongauss.html"><em>msd/nongauss</em></a></td>
+<td><a class="reference internal" href="compute_omega_chunk.html"><em>omega/chunk</em></a></td>
+<td><a class="reference internal" href="compute_pair.html"><em>pair</em></a></td>
+<td><a class="reference internal" href="compute_pair_local.html"><em>pair/local</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="compute_pe.html"><em>pe (c)</em></a></td>
+<td><a class="reference internal" href="compute_pe_atom.html"><em>pe/atom</em></a></td>
+<td><a class="reference internal" href="compute_plasticity_atom.html"><em>plasticity/atom</em></a></td>
+<td><a class="reference internal" href="compute_pressure.html"><em>pressure (c)</em></a></td>
+<td><a class="reference internal" href="compute_property_atom.html"><em>property/atom</em></a></td>
+<td><a class="reference internal" href="compute_property_local.html"><em>property/local</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="compute_property_chunk.html"><em>property/chunk</em></a></td>
+<td><a class="reference internal" href="compute_rdf.html"><em>rdf</em></a></td>
+<td><a class="reference internal" href="compute_reduce.html"><em>reduce</em></a></td>
+<td><a class="reference internal" href="compute_reduce.html"><em>reduce/region</em></a></td>
+<td><a class="reference internal" href="compute_slice.html"><em>slice</em></a></td>
+<td><code class="xref doc docutils literal"><span class="pre">sna/atom</span></code></td>
+</tr>
+<tr class="row-odd"><td><code class="xref doc docutils literal"><span class="pre">snad/atom</span></code></td>
+<td><code class="xref doc docutils literal"><span class="pre">snav/atom</span></code></td>
+<td><a class="reference internal" href="compute_stress_atom.html"><em>stress/atom</em></a></td>
+<td><a class="reference internal" href="compute_temp.html"><em>temp (c)</em></a></td>
+<td><a class="reference internal" href="compute_temp_asphere.html"><em>temp/asphere</em></a></td>
+<td><a class="reference internal" href="compute_temp_com.html"><em>temp/com</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="compute_temp_chunk.html"><em>temp/chunk</em></a></td>
+<td><a class="reference internal" href="compute_temp_deform.html"><em>temp/deform</em></a></td>
+<td><a class="reference internal" href="compute_temp_partial.html"><em>temp/partial (c)</em></a></td>
+<td><a class="reference internal" href="compute_temp_profile.html"><em>temp/profile</em></a></td>
+<td><a class="reference internal" href="compute_temp_ramp.html"><em>temp/ramp</em></a></td>
+<td><a class="reference internal" href="compute_temp_region.html"><em>temp/region</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="compute_temp_sphere.html"><em>temp/sphere</em></a></td>
+<td><a class="reference internal" href="compute_ti.html"><em>ti</em></a></td>
+<td><a class="reference internal" href="compute_torque_chunk.html"><em>torque/chunk</em></a></td>
+<td><a class="reference internal" href="compute_vacf.html"><em>vacf</em></a></td>
+<td><a class="reference internal" href="compute_vcm_chunk.html"><em>vcm/chunk</em></a></td>
+<td><a class="reference internal" href="compute_voronoi_atom.html"><em>voronoi/atom</em></a></td>
+</tr>
+</tbody>
+</table>
+<p>These are additional compute styles in USER packages, which can be
+used if <a class="reference internal" href="Section_start.html#start-3"><span>LAMMPS is built with the appropriate package</span></a>.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="20%" />
+<col width="17%" />
+<col width="11%" />
+<col width="16%" />
+<col width="17%" />
+<col width="20%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td><a class="reference internal" href="compute_ackland_atom.html"><em>ackland/atom</em></a></td>
+<td><a class="reference internal" href="compute_basal_atom.html"><em>basal/atom</em></a></td>
+<td><a class="reference internal" href="compute_fep.html"><em>fep</em></a></td>
+<td><a class="reference internal" href="compute_ke_eff.html"><em>ke/eff</em></a></td>
+<td><a class="reference internal" href="compute_ke_atom_eff.html"><em>ke/atom/eff</em></a></td>
+<td><a class="reference internal" href="compute_meso_e_atom.html"><em>meso_e/atom</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="compute_meso_rho_atom.html"><em>meso_rho/atom</em></a></td>
+<td><a class="reference internal" href="compute_meso_t_atom.html"><em>meso_t/atom</em></a></td>
+<td><a class="reference internal" href="compute_saed.html"><em>saed</em></a></td>
+<td><a class="reference internal" href="compute_temp_drude.html"><em>temp/drude</em></a></td>
+<td><a class="reference internal" href="compute_temp_eff.html"><em>temp/eff</em></a></td>
+<td><a class="reference internal" href="compute_temp_deform_eff.html"><em>temp/deform/eff</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="compute_temp_region_eff.html"><em>temp/region/eff</em></a></td>
+<td><a class="reference internal" href="compute_temp_rotate.html"><em>temp/rotate</em></a></td>
+<td><a class="reference internal" href="compute_xrd.html"><em>xrd</em></a></td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+</tr>
+</tbody>
+</table>
+</div>
+<hr class="docutils" />
+<div class="section" id="pair-style-potentials">
+<h2>3.8. Pair_style potentials<a class="headerlink" href="#pair-style-potentials" title="Permalink to this headline">¶</a></h2>
+<p>See the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> command for an overview of pair
 potentials.  Click on the style itself for a full description.  Many
 of the styles have accelerated versions, which can be used if LAMMPS
-is built with the <A HREF = "Section_accelerate.html">appropriate accelerated
-package</A>.  This is indicated by additional
+is built with the <a class="reference internal" href="Section_accelerate.html"><em>appropriate accelerated package</em></a>.  This is indicated by additional
 letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
-KOKKOS, o = USER-OMP, t = OPT.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR ALIGN="center"><TD ><A HREF = "pair_none.html">none</A></TD><TD ><A HREF = "pair_hybrid.html">hybrid</A></TD><TD ><A HREF = "pair_hybrid.html">hybrid/overlay</A></TD><TD ><A HREF = "pair_adp.html">adp (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_airebo.html">airebo (o)</A></TD><TD ><A HREF = "pair_beck.html">beck (go)</A></TD><TD ><A HREF = "pair_body.html">body</A></TD><TD ><A HREF = "pair_bop.html">bop</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_born.html">born (go)</A></TD><TD ><A HREF = "pair_born.html">born/coul/long (cgo)</A></TD><TD ><A HREF = "pair_born.html">born/coul/long/cs</A></TD><TD ><A HREF = "pair_born.html">born/coul/msm (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_born.html">born/coul/wolf (go)</A></TD><TD ><A HREF = "pair_brownian.html">brownian (o)</A></TD><TD ><A HREF = "pair_brownian.html">brownian/poly (o)</A></TD><TD ><A HREF = "pair_buck.html">buck (cgko)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_buck.html">buck/coul/cut (cgko)</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/long (cgko)</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/long/cs</A></TD><TD ><A HREF = "pair_buck.html">buck/coul/msm (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_buck_long.html">buck/long/coul/long (o)</A></TD><TD ><A HREF = "pair_colloid.html">colloid (go)</A></TD><TD ><A HREF = "pair_comb.html">comb (o)</A></TD><TD ><A HREF = "pair_comb.html">comb3</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/cut (gko)</A></TD><TD ><A HREF = "pair_coul.html">coul/debye (gko)</A></TD><TD ><A HREF = "pair_coul.html">coul/dsf (gko)</A></TD><TD ><A HREF = "pair_coul.html">coul/long (gko)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_coul.html">coul/long/cs</A></TD><TD ><A HREF = "pair_coul.html">coul/msm</A></TD><TD ><A HREF = "pair_coul.html">coul/streitz</A></TD><TD ><A HREF = "pair_coul.html">coul/wolf (ko)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_dpd.html">dpd (o)</A></TD><TD ><A HREF = "pair_dpd.html">dpd/tstat (o)</A></TD><TD ><A HREF = "pair_dsmc.html">dsmc</A></TD><TD ><A HREF = "pair_eam.html">eam (cgkot)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/alloy (cgkot)</A></TD><TD ><A HREF = "pair_eam.html">eam/fs (cgkot)</A></TD><TD ><A HREF = "pair_eim.html">eim (o)</A></TD><TD ><A HREF = "pair_gauss.html">gauss (go)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_gayberne.html">gayberne (gio)</A></TD><TD ><A HREF = "pair_gran.html">gran/hertz/history (o)</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke (co)</A></TD><TD ><A HREF = "pair_gran.html">gran/hooke/history (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/lj (o)</A></TD><TD ><A HREF = "pair_hbond_dreiding.html">hbond/dreiding/morse (o)</A></TD><TD ><A HREF = "pair_kim.html">kim</A></TD><TD ><A HREF = "pair_lcbop.html">lcbop</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_line_lj.html">line/lj (o)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm (cko)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/charmm/implicit (cko)</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long (cgiko)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/msm</A></TD><TD ><A HREF = "pair_class2.html">lj/class2 (cgko)</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/cut (cko)</A></TD><TD ><A HREF = "pair_class2.html">lj/class2/coul/long (cgko)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut (cgikot)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut (cgko)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/debye (cgko)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/dsf (gko)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/coul/long (cgikot)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/coul/msm (go)</A></TD><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/cut (go)</A></TD><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/long</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/cut (o)</A></TD><TD ><A HREF = "pair_lj.html">lj/cut/tip4p/long (ot)</A></TD><TD ><A HREF = "pair_lj_expand.html">lj/expand (cgko)</A></TD><TD ><A HREF = "pair_gromacs.html">lj/gromacs (cgko)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_gromacs.html">lj/gromacs/coul/gromacs (cko)</A></TD><TD ><A HREF = "pair_lj_long.html">lj/long/coul/long (o)</A></TD><TD ><A HREF = "pair_dipole.html">lj/long/dipole/long</A></TD><TD ><A HREF = "pair_lj_long.html">lj/long/tip4p/long</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_lj_smooth.html">lj/smooth (co)</A></TD><TD ><A HREF = "pair_lj_smooth_linear.html">lj/smooth/linear (o)</A></TD><TD ><A HREF = "pair_lj96.html">lj96/cut (cgo)</A></TD><TD ><A HREF = "pair_lubricate.html">lubricate (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_lubricate.html">lubricate/poly (o)</A></TD><TD ><A HREF = "pair_lubricateU.html">lubricateU</A></TD><TD ><A HREF = "pair_lubricateU.html">lubricateU/poly</A></TD><TD ><A HREF = "pair_meam.html">meam (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_mie.html">mie/cut (o)</A></TD><TD ><A HREF = "pair_morse.html">morse (cgot)</A></TD><TD ><A HREF = "pair_nb3b_harmonic.html">nb3b/harmonic (o)</A></TD><TD ><A HREF = "pair_nm.html">nm/cut (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_nm.html">nm/cut/coul/cut (o)</A></TD><TD ><A HREF = "pair_nm.html">nm/cut/coul/long (o)</A></TD><TD ><A HREF = "pair_peri.html">peri/eps</A></TD><TD ><A HREF = "pair_peri.html">peri/lps (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_peri.html">peri/pmb (o)</A></TD><TD ><A HREF = "pair_peri.html">peri/ves</A></TD><TD ><A HREF = "pair_polymorphic.html">polymorphic</A></TD><TD ><A HREF = "pair_reax.html">reax</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_airebo.html">rebo (o)</A></TD><TD ><A HREF = "pair_resquared.html">resquared (go)</A></TD><TD ><A HREF = "pair_snap.html">snap</A></TD><TD ><A HREF = "pair_soft.html">soft (go)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_sw.html">sw (cgkio)</A></TD><TD ><A HREF = "pair_table.html">table (gko)</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff (cko)</A></TD><TD ><A HREF = "pair_tersoff_mod.html">tersoff/mod (ko)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_tersoff_zbl.html">tersoff/zbl (ko)</A></TD><TD ><A HREF = "pair_coul.html">tip4p/cut (o)</A></TD><TD ><A HREF = "pair_coul.html">tip4p/long (o)</A></TD><TD ><A HREF = "pair_tri_lj.html">tri/lj (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_yukawa.html">yukawa (go)</A></TD><TD ><A HREF = "pair_yukawa_colloid.html">yukawa/colloid (go)</A></TD><TD ><A HREF = "pair_zbl.html">zbl (o)</A> 
-</TD></TR></TABLE></DIV>
-
-<P>These are additional pair styles in USER packages, which can be used
-if <A HREF = "Section_start.html#start_3">LAMMPS is built with the appropriate
-package</A>.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR ALIGN="center"><TD ><A HREF = "pair_awpmd.html">awpmd/cut</A></TD><TD ><A HREF = "pair_lj_soft.html">coul/cut/soft (o)</A></TD><TD ><A HREF = "pair_coul_diel.html">coul/diel (o)</A></TD><TD ><A HREF = "pair_lj_soft.html">coul/long/soft (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_eam.html">eam/cd (o)</A></TD><TD ><A HREF = "pair_edip.html">edip (o)</A></TD><TD ><A HREF = "pair_eff.html">eff/cut</A></TD><TD ><A HREF = "pair_gauss.html">gauss/cut</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_list.html">list</A></TD><TD ><A HREF = "pair_charmm.html">lj/charmm/coul/long/soft (o)</A></TD><TD ><A HREF = "pair_lj_soft.html">lj/cut/coul/cut/soft (o)</A></TD><TD ><A HREF = "pair_lj_soft.html">lj/cut/coul/long/soft (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_dipole.html">lj/cut/dipole/sf (go)</A></TD><TD ><A HREF = "pair_lj_soft.html">lj/cut/soft (o)</A></TD><TD ><A HREF = "pair_lj_soft.html">lj/cut/tip4p/long/soft (o)</A></TD><TD ><A HREF = "pair_sdk.html">lj/sdk (gko)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_sdk.html">lj/sdk/coul/long (go)</A></TD><TD ><A HREF = "pair_sdk.html">lj/sdk/coul/msm (o)</A></TD><TD ><A HREF = "pair_lj_sf.html">lj/sf (o)</A></TD><TD ><A HREF = "pair_meam_spline.html">meam/spline</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_meam_sw_spline.html">meam/sw/spline</A></TD><TD ><A HREF = "pair_quip.html">quip</A></TD><TD ><A HREF = "pair_reax_c.html">reax/c</A></TD><TD ><A HREF = "pair_sph_heatconduction.html">sph/heatconduction</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_sph_idealgas.html">sph/idealgas</A></TD><TD ><A HREF = "pair_sph_lj.html">sph/lj</A></TD><TD ><A HREF = "pair_sph_rhosum.html">sph/rhosum</A></TD><TD ><A HREF = "pair_sph_taitwater.html">sph/taitwater</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_sph_taitwater_morris.html">sph/taitwater/morris</A></TD><TD ><A HREF = "pair_srp.html">srp</A></TD><TD ><A HREF = "pair_tersoff.html">tersoff/table (o)</A></TD><TD ><A HREF = "pair_thole.html">thole</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "pair_lj_soft.html">tip4p/long/soft (o)</A> 
-</TD></TR></TABLE></DIV>
-
-<HR>
-
-<H4>Bond_style potentials 
-</H4>
-<P>See the <A HREF = "bond_style.html">bond_style</A> command for an overview of bond
+KOKKOS, o = USER-OMP, t = OPT.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="24%" />
+<col width="25%" />
+<col width="27%" />
+<col width="23%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td><a class="reference internal" href="pair_none.html"><em>none</em></a></td>
+<td><a class="reference internal" href="pair_hybrid.html"><em>hybrid</em></a></td>
+<td><a class="reference internal" href="pair_hybrid.html"><em>hybrid/overlay</em></a></td>
+<td><a class="reference internal" href="pair_adp.html"><em>adp (o)</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_airebo.html"><em>airebo (o)</em></a></td>
+<td><a class="reference internal" href="pair_beck.html"><em>beck (go)</em></a></td>
+<td><a class="reference internal" href="pair_body.html"><em>body</em></a></td>
+<td><a class="reference internal" href="pair_bop.html"><em>bop</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_born.html"><em>born (go)</em></a></td>
+<td><a class="reference internal" href="pair_born.html"><em>born/coul/long (cgo)</em></a></td>
+<td><a class="reference internal" href="pair_born.html"><em>born/coul/long/cs</em></a></td>
+<td><a class="reference internal" href="pair_born.html"><em>born/coul/msm (o)</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_born.html"><em>born/coul/wolf (go)</em></a></td>
+<td><a class="reference internal" href="pair_brownian.html"><em>brownian (o)</em></a></td>
+<td><a class="reference internal" href="pair_brownian.html"><em>brownian/poly (o)</em></a></td>
+<td><a class="reference internal" href="pair_buck.html"><em>buck (cgko)</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_buck.html"><em>buck/coul/cut (cgko)</em></a></td>
+<td><a class="reference internal" href="pair_buck.html"><em>buck/coul/long (cgko)</em></a></td>
+<td><a class="reference internal" href="pair_buck.html"><em>buck/coul/long/cs</em></a></td>
+<td><a class="reference internal" href="pair_buck.html"><em>buck/coul/msm (o)</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_buck_long.html"><em>buck/long/coul/long (o)</em></a></td>
+<td><a class="reference internal" href="pair_colloid.html"><em>colloid (go)</em></a></td>
+<td><a class="reference internal" href="pair_comb.html"><em>comb (o)</em></a></td>
+<td><a class="reference internal" href="pair_comb.html"><em>comb3</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_coul.html"><em>coul/cut (gko)</em></a></td>
+<td><a class="reference internal" href="pair_coul.html"><em>coul/debye (gko)</em></a></td>
+<td><a class="reference internal" href="pair_coul.html"><em>coul/dsf (gko)</em></a></td>
+<td><a class="reference internal" href="pair_coul.html"><em>coul/long (gko)</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_coul.html"><em>coul/long/cs</em></a></td>
+<td><a class="reference internal" href="pair_coul.html"><em>coul/msm</em></a></td>
+<td><a class="reference internal" href="pair_coul.html"><em>coul/streitz</em></a></td>
+<td><a class="reference internal" href="pair_coul.html"><em>coul/wolf (ko)</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_dpd.html"><em>dpd (o)</em></a></td>
+<td><a class="reference internal" href="pair_dpd.html"><em>dpd/tstat (o)</em></a></td>
+<td><a class="reference internal" href="pair_dsmc.html"><em>dsmc</em></a></td>
+<td><a class="reference internal" href="pair_eam.html"><em>eam (cgkot)</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_eam.html"><em>eam/alloy (cgkot)</em></a></td>
+<td><a class="reference internal" href="pair_eam.html"><em>eam/fs (cgkot)</em></a></td>
+<td><a class="reference internal" href="pair_eim.html"><em>eim (o)</em></a></td>
+<td><a class="reference internal" href="pair_gauss.html"><em>gauss (go)</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_gayberne.html"><em>gayberne (gio)</em></a></td>
+<td><a class="reference internal" href="pair_gran.html"><em>gran/hertz/history (o)</em></a></td>
+<td><a class="reference internal" href="pair_gran.html"><em>gran/hooke (co)</em></a></td>
+<td><a class="reference internal" href="pair_gran.html"><em>gran/hooke/history (o)</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_hbond_dreiding.html"><em>hbond/dreiding/lj (o)</em></a></td>
+<td><a class="reference internal" href="pair_hbond_dreiding.html"><em>hbond/dreiding/morse (o)</em></a></td>
+<td><a class="reference internal" href="pair_kim.html"><em>kim</em></a></td>
+<td><a class="reference internal" href="pair_lcbop.html"><em>lcbop</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_line_lj.html"><em>line/lj (o)</em></a></td>
+<td><a class="reference internal" href="pair_charmm.html"><em>lj/charmm/coul/charmm (cko)</em></a></td>
+<td><a class="reference internal" href="pair_charmm.html"><em>lj/charmm/coul/charmm/implicit (cko)</em></a></td>
+<td><a class="reference internal" href="pair_charmm.html"><em>lj/charmm/coul/long (cgiko)</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_charmm.html"><em>lj/charmm/coul/msm</em></a></td>
+<td><a class="reference internal" href="pair_class2.html"><em>lj/class2 (cgko)</em></a></td>
+<td><a class="reference internal" href="pair_class2.html"><em>lj/class2/coul/cut (cko)</em></a></td>
+<td><a class="reference internal" href="pair_class2.html"><em>lj/class2/coul/long (cgko)</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_lj.html"><em>lj/cut (cgikot)</em></a></td>
+<td><a class="reference internal" href="pair_lj.html"><em>lj/cut/coul/cut (cgko)</em></a></td>
+<td><a class="reference internal" href="pair_lj.html"><em>lj/cut/coul/debye (cgko)</em></a></td>
+<td><a class="reference internal" href="pair_lj.html"><em>lj/cut/coul/dsf (gko)</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_lj.html"><em>lj/cut/coul/long (cgikot)</em></a></td>
+<td><a class="reference internal" href="pair_lj.html"><em>lj/cut/coul/msm (go)</em></a></td>
+<td><a class="reference internal" href="pair_dipole.html"><em>lj/cut/dipole/cut (go)</em></a></td>
+<td><a class="reference internal" href="pair_dipole.html"><em>lj/cut/dipole/long</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_lj.html"><em>lj/cut/tip4p/cut (o)</em></a></td>
+<td><a class="reference internal" href="pair_lj.html"><em>lj/cut/tip4p/long (ot)</em></a></td>
+<td><a class="reference internal" href="pair_lj_expand.html"><em>lj/expand (cgko)</em></a></td>
+<td><a class="reference internal" href="pair_gromacs.html"><em>lj/gromacs (cgko)</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_gromacs.html"><em>lj/gromacs/coul/gromacs (cko)</em></a></td>
+<td><a class="reference internal" href="pair_lj_long.html"><em>lj/long/coul/long (o)</em></a></td>
+<td><a class="reference internal" href="pair_dipole.html"><em>lj/long/dipole/long</em></a></td>
+<td><a class="reference internal" href="pair_lj_long.html"><em>lj/long/tip4p/long</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_lj_smooth.html"><em>lj/smooth (co)</em></a></td>
+<td><a class="reference internal" href="pair_lj_smooth_linear.html"><em>lj/smooth/linear (o)</em></a></td>
+<td><a class="reference internal" href="pair_lj96.html"><em>lj96/cut (cgo)</em></a></td>
+<td><a class="reference internal" href="pair_lubricate.html"><em>lubricate (o)</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_lubricate.html"><em>lubricate/poly (o)</em></a></td>
+<td><a class="reference internal" href="pair_lubricateU.html"><em>lubricateU</em></a></td>
+<td><a class="reference internal" href="pair_lubricateU.html"><em>lubricateU/poly</em></a></td>
+<td><a class="reference internal" href="pair_meam.html"><em>meam (o)</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_mie.html"><em>mie/cut (o)</em></a></td>
+<td><a class="reference internal" href="pair_morse.html"><em>morse (cgot)</em></a></td>
+<td><a class="reference internal" href="pair_nb3b_harmonic.html"><em>nb3b/harmonic (o)</em></a></td>
+<td><a class="reference internal" href="pair_nm.html"><em>nm/cut (o)</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_nm.html"><em>nm/cut/coul/cut (o)</em></a></td>
+<td><a class="reference internal" href="pair_nm.html"><em>nm/cut/coul/long (o)</em></a></td>
+<td><a class="reference internal" href="pair_peri.html"><em>peri/eps</em></a></td>
+<td><a class="reference internal" href="pair_peri.html"><em>peri/lps (o)</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_peri.html"><em>peri/pmb (o)</em></a></td>
+<td><a class="reference internal" href="pair_peri.html"><em>peri/ves</em></a></td>
+<td><a class="reference internal" href="pair_polymorphic.html"><em>polymorphic</em></a></td>
+<td><a class="reference internal" href="pair_reax.html"><em>reax</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_airebo.html"><em>rebo (o)</em></a></td>
+<td><a class="reference internal" href="pair_resquared.html"><em>resquared (go)</em></a></td>
+<td><a class="reference internal" href="pair_snap.html"><em>snap</em></a></td>
+<td><a class="reference internal" href="pair_soft.html"><em>soft (go)</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_sw.html"><em>sw (cgkio)</em></a></td>
+<td><a class="reference internal" href="pair_table.html"><em>table (gko)</em></a></td>
+<td><a class="reference internal" href="pair_tersoff.html"><em>tersoff (cko)</em></a></td>
+<td><a class="reference internal" href="pair_tersoff_mod.html"><em>tersoff/mod (ko)</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_tersoff_zbl.html"><em>tersoff/zbl (ko)</em></a></td>
+<td><a class="reference internal" href="pair_coul.html"><em>tip4p/cut (o)</em></a></td>
+<td><a class="reference internal" href="pair_coul.html"><em>tip4p/long (o)</em></a></td>
+<td><a class="reference internal" href="pair_tri_lj.html"><em>tri/lj (o)</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_yukawa.html"><em>yukawa (go)</em></a></td>
+<td><a class="reference internal" href="pair_yukawa_colloid.html"><em>yukawa/colloid (go)</em></a></td>
+<td><a class="reference internal" href="pair_zbl.html"><em>zbl (o)</em></a></td>
+<td>&nbsp;</td>
+</tr>
+</tbody>
+</table>
+<p>These are additional pair styles in USER packages, which can be used
+if <a class="reference internal" href="Section_start.html#start-3"><span>LAMMPS is built with the appropriate package</span></a>.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="27%" />
+<col width="24%" />
+<col width="24%" />
+<col width="25%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td><a class="reference internal" href="pair_awpmd.html"><em>awpmd/cut</em></a></td>
+<td><a class="reference internal" href="pair_lj_soft.html"><em>coul/cut/soft (o)</em></a></td>
+<td><a class="reference internal" href="pair_coul_diel.html"><em>coul/diel (o)</em></a></td>
+<td><a class="reference internal" href="pair_lj_soft.html"><em>coul/long/soft (o)</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_eam.html"><em>eam/cd (o)</em></a></td>
+<td><a class="reference internal" href="pair_edip.html"><em>edip (o)</em></a></td>
+<td><a class="reference internal" href="pair_eff.html"><em>eff/cut</em></a></td>
+<td><a class="reference internal" href="pair_gauss.html"><em>gauss/cut</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_list.html"><em>list</em></a></td>
+<td><a class="reference internal" href="pair_charmm.html"><em>lj/charmm/coul/long/soft (o)</em></a></td>
+<td><a class="reference internal" href="pair_lj_soft.html"><em>lj/cut/coul/cut/soft (o)</em></a></td>
+<td><a class="reference internal" href="pair_lj_soft.html"><em>lj/cut/coul/long/soft (o)</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_dipole.html"><em>lj/cut/dipole/sf (go)</em></a></td>
+<td><a class="reference internal" href="pair_lj_soft.html"><em>lj/cut/soft (o)</em></a></td>
+<td><a class="reference internal" href="pair_lj_soft.html"><em>lj/cut/tip4p/long/soft (o)</em></a></td>
+<td><a class="reference internal" href="pair_sdk.html"><em>lj/sdk (gko)</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_sdk.html"><em>lj/sdk/coul/long (go)</em></a></td>
+<td><a class="reference internal" href="pair_sdk.html"><em>lj/sdk/coul/msm (o)</em></a></td>
+<td><a class="reference internal" href="pair_lj_sf.html"><em>lj/sf (o)</em></a></td>
+<td><a class="reference internal" href="pair_meam_spline.html"><em>meam/spline</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_meam_sw_spline.html"><em>meam/sw/spline</em></a></td>
+<td><a class="reference internal" href="pair_quip.html"><em>quip</em></a></td>
+<td><a class="reference internal" href="pair_reax_c.html"><em>reax/c</em></a></td>
+<td><a class="reference internal" href="pair_sph_heatconduction.html"><em>sph/heatconduction</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_sph_idealgas.html"><em>sph/idealgas</em></a></td>
+<td><a class="reference internal" href="pair_sph_lj.html"><em>sph/lj</em></a></td>
+<td><a class="reference internal" href="pair_sph_rhosum.html"><em>sph/rhosum</em></a></td>
+<td><a class="reference internal" href="pair_sph_taitwater.html"><em>sph/taitwater</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_sph_taitwater_morris.html"><em>sph/taitwater/morris</em></a></td>
+<td><a class="reference internal" href="pair_srp.html"><em>srp</em></a></td>
+<td><a class="reference internal" href="pair_tersoff.html"><em>tersoff/table (o)</em></a></td>
+<td><a class="reference internal" href="pair_thole.html"><em>thole</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_lj_soft.html"><em>tip4p/long/soft (o)</em></a></td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+</tr>
+</tbody>
+</table>
+</div>
+<hr class="docutils" />
+<div class="section" id="bond-style-potentials">
+<h2>3.9. Bond_style potentials<a class="headerlink" href="#bond-style-potentials" title="Permalink to this headline">¶</a></h2>
+<p>See the <a class="reference internal" href="bond_style.html"><em>bond_style</em></a> command for an overview of bond
 potentials.  Click on the style itself for a full description.  Some
 of the styles have accelerated versions, which can be used if LAMMPS
-is built with the <A HREF = "Section_accelerate.html">appropriate accelerated
-package</A>.  This is indicated by additional
+is built with the <a class="reference internal" href="Section_accelerate.html"><em>appropriate accelerated package</em></a>.  This is indicated by additional
 letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
-KOKKOS, o = USER-OMP, t = OPT.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR ALIGN="center"><TD ><A HREF = "bond_none.html">none</A></TD><TD ><A HREF = "bond_hybrid.html">hybrid</A></TD><TD ><A HREF = "bond_class2.html">class2 (o)</A></TD><TD ><A HREF = "bond_fene.html">fene (ko)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "bond_fene_expand.html">fene/expand (o)</A></TD><TD ><A HREF = "bond_harmonic.html">harmonic (ko)</A></TD><TD ><A HREF = "bond_morse.html">morse (o)</A></TD><TD ><A HREF = "bond_nonlinear.html">nonlinear (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "bond_quartic.html">quartic (o)</A></TD><TD ><A HREF = "bond_table.html">table (o)</A> 
-</TD></TR></TABLE></DIV>
-
-<P>These are additional bond styles in USER packages, which can be used
-if <A HREF = "Section_start.html#start_3">LAMMPS is built with the appropriate
-package</A>.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR ALIGN="center"><TD ><A HREF = "bond_harmonic_shift.html">harmonic/shift (o)</A></TD><TD ><A HREF = "bond_harmonic_shift_cut.html">harmonic/shift/cut (o)</A> 
-</TD></TR></TABLE></DIV>
-
-<HR>
-
-<H4>Angle_style potentials 
-</H4>
-<P>See the <A HREF = "angle_style.html">angle_style</A> command for an overview of
+KOKKOS, o = USER-OMP, t = OPT.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="28%" />
+<col width="25%" />
+<col width="22%" />
+<col width="25%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td><a class="reference internal" href="bond_none.html"><em>none</em></a></td>
+<td><a class="reference internal" href="bond_hybrid.html"><em>hybrid</em></a></td>
+<td><a class="reference internal" href="bond_class2.html"><em>class2 (o)</em></a></td>
+<td><a class="reference internal" href="bond_fene.html"><em>fene (ko)</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="bond_fene_expand.html"><em>fene/expand (o)</em></a></td>
+<td><a class="reference internal" href="bond_harmonic.html"><em>harmonic (ko)</em></a></td>
+<td><a class="reference internal" href="bond_morse.html"><em>morse (o)</em></a></td>
+<td><a class="reference internal" href="bond_nonlinear.html"><em>nonlinear (o)</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="bond_quartic.html"><em>quartic (o)</em></a></td>
+<td><a class="reference internal" href="bond_table.html"><em>table (o)</em></a></td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+</tr>
+</tbody>
+</table>
+<p>These are additional bond styles in USER packages, which can be used
+if <a class="reference internal" href="Section_start.html#start-3"><span>LAMMPS is built with the appropriate package</span></a>.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="46%" />
+<col width="54%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td><a class="reference internal" href="bond_harmonic_shift.html"><em>harmonic/shift (o)</em></a></td>
+<td><a class="reference internal" href="bond_harmonic_shift_cut.html"><em>harmonic/shift/cut (o)</em></a></td>
+</tr>
+</tbody>
+</table>
+</div>
+<hr class="docutils" />
+<div class="section" id="angle-style-potentials">
+<h2>3.10. Angle_style potentials<a class="headerlink" href="#angle-style-potentials" title="Permalink to this headline">¶</a></h2>
+<p>See the <a class="reference internal" href="angle_style.html"><em>angle_style</em></a> command for an overview of
 angle potentials.  Click on the style itself for a full description.
 Some of the styles have accelerated versions, which can be used if
-LAMMPS is built with the <A HREF = "Section_accelerate.html">appropriate accelerated
-package</A>.  This is indicated by additional
+LAMMPS is built with the <a class="reference internal" href="Section_accelerate.html"><em>appropriate accelerated package</em></a>.  This is indicated by additional
 letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
-KOKKOS, o = USER-OMP, t = OPT.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR ALIGN="center"><TD ><A HREF = "angle_none.html">none</A></TD><TD ><A HREF = "angle_hybrid.html">hybrid</A></TD><TD ><A HREF = "angle_charmm.html">charmm (ko)</A></TD><TD ><A HREF = "angle_class2.html">class2 (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "angle_cosine.html">cosine (o)</A></TD><TD ><A HREF = "angle_cosine_delta.html">cosine/delta (o)</A></TD><TD ><A HREF = "angle_cosine_periodic.html">cosine/periodic (o)</A></TD><TD ><A HREF = "angle_cosine_squared.html">cosine/squared (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "angle_harmonic.html">harmonic (ko)</A></TD><TD ><A HREF = "angle_table.html">table (o)</A> 
-</TD></TR></TABLE></DIV>
-
-<P>These are additional angle styles in USER packages, which can be used
-if <A HREF = "Section_start.html#start_3">LAMMPS is built with the appropriate
-package</A>.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR ALIGN="center"><TD ><A HREF = "angle_cosine_shift.html">cosine/shift (o)</A></TD><TD ><A HREF = "angle_cosine_shift_exp.html">cosine/shift/exp (o)</A></TD><TD ><A HREF = "angle_dipole.html">dipole (o)</A></TD><TD ><A HREF = "angle_fourier.html">fourier (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "angle_fourier_simple.html">fourier/simple (o)</A></TD><TD ><A HREF = "angle_quartic.html">quartic (o)</A></TD><TD ><A HREF = "angle_sdk.html">sdk</A> 
-</TD></TR></TABLE></DIV>
-
-<HR>
-
-<H4>Dihedral_style potentials 
-</H4>
-<P>See the <A HREF = "dihedral_style.html">dihedral_style</A> command for an overview
+KOKKOS, o = USER-OMP, t = OPT.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="21%" />
+<col width="25%" />
+<col width="28%" />
+<col width="27%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td><a class="reference internal" href="angle_none.html"><em>none</em></a></td>
+<td><a class="reference internal" href="angle_hybrid.html"><em>hybrid</em></a></td>
+<td><a class="reference internal" href="angle_charmm.html"><em>charmm (ko)</em></a></td>
+<td><a class="reference internal" href="angle_class2.html"><em>class2 (o)</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="angle_cosine.html"><em>cosine (o)</em></a></td>
+<td><a class="reference internal" href="angle_cosine_delta.html"><em>cosine/delta (o)</em></a></td>
+<td><a class="reference internal" href="angle_cosine_periodic.html"><em>cosine/periodic (o)</em></a></td>
+<td><a class="reference internal" href="angle_cosine_squared.html"><em>cosine/squared (o)</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="angle_harmonic.html"><em>harmonic (ko)</em></a></td>
+<td><a class="reference internal" href="angle_table.html"><em>table (o)</em></a></td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+</tr>
+</tbody>
+</table>
+<p>These are additional angle styles in USER packages, which can be used
+if <a class="reference internal" href="Section_start.html#start-3"><span>LAMMPS is built with the appropriate package</span></a>.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="29%" />
+<col width="31%" />
+<col width="20%" />
+<col width="21%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td><a class="reference internal" href="angle_cosine_shift.html"><em>cosine/shift (o)</em></a></td>
+<td><a class="reference internal" href="angle_cosine_shift_exp.html"><em>cosine/shift/exp (o)</em></a></td>
+<td><a class="reference internal" href="angle_dipole.html"><em>dipole (o)</em></a></td>
+<td><a class="reference internal" href="angle_fourier.html"><em>fourier (o)</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="angle_fourier_simple.html"><em>fourier/simple (o)</em></a></td>
+<td><a class="reference internal" href="angle_quartic.html"><em>quartic (o)</em></a></td>
+<td><a class="reference internal" href="angle_sdk.html"><em>sdk</em></a></td>
+<td>&nbsp;</td>
+</tr>
+</tbody>
+</table>
+</div>
+<hr class="docutils" />
+<div class="section" id="dihedral-style-potentials">
+<h2>3.11. Dihedral_style potentials<a class="headerlink" href="#dihedral-style-potentials" title="Permalink to this headline">¶</a></h2>
+<p>See the <a class="reference internal" href="dihedral_style.html"><em>dihedral_style</em></a> command for an overview
 of dihedral potentials.  Click on the style itself for a full
 description.  Some of the styles have accelerated versions, which can
-be used if LAMMPS is built with the <A HREF = "Section_accelerate.html">appropriate accelerated
-package</A>.  This is indicated by additional
+be used if LAMMPS is built with the <a class="reference internal" href="Section_accelerate.html"><em>appropriate accelerated package</em></a>.  This is indicated by additional
 letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
-KOKKOS, o = USER-OMP, t = OPT.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR ALIGN="center"><TD ><A HREF = "dihedral_none.html">none</A></TD><TD ><A HREF = "dihedral_hybrid.html">hybrid</A></TD><TD ><A HREF = "dihedral_charmm.html">charmm (ko)</A></TD><TD ><A HREF = "dihedral_class2.html">class2 (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "dihedral_harmonic.html">harmonic (o)</A></TD><TD ><A HREF = "dihedral_helix.html">helix (o)</A></TD><TD ><A HREF = "dihedral_multi_harmonic.html">multi/harmonic (o)</A></TD><TD ><A HREF = "dihedral_opls.html">opls (ko)</A> 
-</TD></TR></TABLE></DIV>
-
-<P>These are additional dihedral styles in USER packages, which can be
-used if <A HREF = "Section_start.html#start_3">LAMMPS is built with the appropriate
-package</A>.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR ALIGN="center"><TD ><A HREF = "dihedral_cosine_shift_exp.html">cosine/shift/exp (o)</A></TD><TD ><A HREF = "dihedral_fourier.html">fourier (o)</A></TD><TD ><A HREF = "dihedral_nharmonic.html">nharmonic (o)</A></TD><TD ><A HREF = "dihedral_quadratic.html">quadratic (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "dihedral_table.html">table (o)</A> 
-</TD></TR></TABLE></DIV>
-
-<HR>
-
-<H4>Improper_style potentials 
-</H4>
-<P>See the <A HREF = "improper_style.html">improper_style</A> command for an overview
+KOKKOS, o = USER-OMP, t = OPT.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="25%" />
+<col width="21%" />
+<col width="32%" />
+<col width="22%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td><a class="reference internal" href="dihedral_none.html"><em>none</em></a></td>
+<td><a class="reference internal" href="dihedral_hybrid.html"><em>hybrid</em></a></td>
+<td><a class="reference internal" href="dihedral_charmm.html"><em>charmm (ko)</em></a></td>
+<td><a class="reference internal" href="dihedral_class2.html"><em>class2 (o)</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="dihedral_harmonic.html"><em>harmonic (o)</em></a></td>
+<td><a class="reference internal" href="dihedral_helix.html"><em>helix (o)</em></a></td>
+<td><a class="reference internal" href="dihedral_multi_harmonic.html"><em>multi/harmonic (o)</em></a></td>
+<td><a class="reference internal" href="dihedral_opls.html"><em>opls (ko)</em></a></td>
+</tr>
+</tbody>
+</table>
+<p>These are additional dihedral styles in USER packages, which can be
+used if <a class="reference internal" href="Section_start.html#start-3"><span>LAMMPS is built with the appropriate package</span></a>.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="31%" />
+<col width="21%" />
+<col width="24%" />
+<col width="24%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td><a class="reference internal" href="dihedral_cosine_shift_exp.html"><em>cosine/shift/exp (o)</em></a></td>
+<td><a class="reference internal" href="dihedral_fourier.html"><em>fourier (o)</em></a></td>
+<td><a class="reference internal" href="dihedral_nharmonic.html"><em>nharmonic (o)</em></a></td>
+<td><a class="reference internal" href="dihedral_quadratic.html"><em>quadratic (o)</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="dihedral_table.html"><em>table (o)</em></a></td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+</tr>
+</tbody>
+</table>
+</div>
+<hr class="docutils" />
+<div class="section" id="improper-style-potentials">
+<h2>3.12. Improper_style potentials<a class="headerlink" href="#improper-style-potentials" title="Permalink to this headline">¶</a></h2>
+<p>See the <a class="reference internal" href="improper_style.html"><em>improper_style</em></a> command for an overview
 of improper potentials.  Click on the style itself for a full
 description.  Some of the styles have accelerated versions, which can
-be used if LAMMPS is built with the <A HREF = "Section_accelerate.html">appropriate accelerated
-package</A>.  This is indicated by additional
+be used if LAMMPS is built with the <a class="reference internal" href="Section_accelerate.html"><em>appropriate accelerated package</em></a>.  This is indicated by additional
 letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
-KOKKOS, o = USER-OMP, t = OPT.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR ALIGN="center"><TD ><A HREF = "improper_none.html">none</A></TD><TD ><A HREF = "improper_hybrid.html">hybrid</A></TD><TD ><A HREF = "improper_class2.html">class2 (o)</A></TD><TD ><A HREF = "improper_cvff.html">cvff (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "improper_harmonic.html">harmonic (ko)</A></TD><TD ><A HREF = "improper_umbrella.html">umbrella (o)</A> 
-</TD></TR></TABLE></DIV>
-
-<P>These are additional improper styles in USER packages, which can be
-used if <A HREF = "Section_start.html#start_3">LAMMPS is built with the appropriate
-package</A>.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR ALIGN="center"><TD ><A HREF = "improper_cossq.html">cossq (o)</A></TD><TD ><A HREF = "improper_fourier.html">fourier (o)</A></TD><TD ><A HREF = "improper_ring.html">ring (o)</A> 
-</TD></TR></TABLE></DIV>
-
-<HR>
-
-<H4>Kspace solvers 
-</H4>
-<P>See the <A HREF = "kspace_style.html">kspace_style</A> command for an overview of
+KOKKOS, o = USER-OMP, t = OPT.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="27%" />
+<col width="27%" />
+<col width="24%" />
+<col width="22%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td><a class="reference internal" href="improper_none.html"><em>none</em></a></td>
+<td><a class="reference internal" href="improper_hybrid.html"><em>hybrid</em></a></td>
+<td><a class="reference internal" href="improper_class2.html"><em>class2 (o)</em></a></td>
+<td><a class="reference internal" href="improper_cvff.html"><em>cvff (o)</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="improper_harmonic.html"><em>harmonic (ko)</em></a></td>
+<td><a class="reference internal" href="improper_umbrella.html"><em>umbrella (o)</em></a></td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+</tr>
+</tbody>
+</table>
+<p>These are additional improper styles in USER packages, which can be
+used if <a class="reference internal" href="Section_start.html#start-3"><span>LAMMPS is built with the appropriate package</span></a>.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="33%" />
+<col width="36%" />
+<col width="31%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td><a class="reference internal" href="improper_cossq.html"><em>cossq (o)</em></a></td>
+<td><a class="reference internal" href="improper_fourier.html"><em>fourier (o)</em></a></td>
+<td><a class="reference internal" href="improper_ring.html"><em>ring (o)</em></a></td>
+</tr>
+</tbody>
+</table>
+</div>
+<hr class="docutils" />
+<div class="section" id="kspace-solvers">
+<h2>3.13. Kspace solvers<a class="headerlink" href="#kspace-solvers" title="Permalink to this headline">¶</a></h2>
+<p>See the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command for an overview of
 Kspace solvers.  Click on the style itself for a full description.
 Some of the styles have accelerated versions, which can be used if
-LAMMPS is built with the <A HREF = "Section_accelerate.html">appropriate accelerated
-package</A>.  This is indicated by additional
+LAMMPS is built with the <a class="reference internal" href="Section_accelerate.html"><em>appropriate accelerated package</em></a>.  This is indicated by additional
 letters in parenthesis: c = USER-CUDA, g = GPU, i = USER-INTEL, k =
-KOKKOS, o = USER-OMP, t = OPT.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR ALIGN="center"><TD ><A HREF = "kspace_style.html">ewald (o)</A></TD><TD ><A HREF = "kspace_style.html">ewald/disp</A></TD><TD ><A HREF = "kspace_style.html">msm (o)</A></TD><TD ><A HREF = "kspace_style.html">msm/cg (o)</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "kspace_style.html">pppm (cgo)</A></TD><TD ><A HREF = "kspace_style.html">pppm/cg (o)</A></TD><TD ><A HREF = "kspace_style.html">pppm/disp</A></TD><TD ><A HREF = "kspace_style.html">pppm/disp/tip4p</A></TD></TR>
-<TR ALIGN="center"><TD ><A HREF = "kspace_style.html">pppm/tip4p (o)</A> 
-</TD></TR></TABLE></DIV>
+KOKKOS, o = USER-OMP, t = OPT.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="26%" />
+<col width="24%" />
+<col width="23%" />
+<col width="27%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td><a class="reference internal" href="kspace_style.html"><em>ewald (o)</em></a></td>
+<td><a class="reference internal" href="kspace_style.html"><em>ewald/disp</em></a></td>
+<td><a class="reference internal" href="kspace_style.html"><em>msm (o)</em></a></td>
+<td><a class="reference internal" href="kspace_style.html"><em>msm/cg (o)</em></a></td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="kspace_style.html"><em>pppm (cgo)</em></a></td>
+<td><a class="reference internal" href="kspace_style.html"><em>pppm/cg (o)</em></a></td>
+<td><a class="reference internal" href="kspace_style.html"><em>pppm/disp</em></a></td>
+<td><a class="reference internal" href="kspace_style.html"><em>pppm/disp/tip4p</em></a></td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="kspace_style.html"><em>pppm/tip4p (o)</em></a></td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+</tr>
+</tbody>
+</table>
+</div>
+</div>
 
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+++ b/doc/Section_errors.html
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-<HTML>
-<CENTER><A HREF = "Section_python.html">Previous Section</A> - <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> -
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+        <link rel="prev" title="11. Python interface to LAMMPS" href="Section_python.html"/> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1 current"><a class="current reference internal" href="">12. Errors</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="#common-problems">12.1. Common problems</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#reporting-bugs">12.2. Reporting bugs</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#error-warning-messages">12.3. Error &amp; warning messages</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#error">12.4. Errors:</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#warnings">12.5. Warnings:</a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>12. Errors 
-</H3>
-<P>This section describes the errors you can encounter when using LAMMPS,
-either conceptually, or as printed out by the program.
-</P>
-12.1 <A HREF = "#err_1">Common problems</A><BR>
-12.2 <A HREF = "#err_2">Reporting bugs</A><BR>
-12.3 <A HREF = "#err_3">Error & warning messages</A> <BR>
-
-<HR>
-
-<HR>
-
-<A NAME = "err_1"></A><H4>12.1 Common problems 
-</H4>
-<P>If two LAMMPS runs do not produce the same answer on different
+      
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+    <div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
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+           <div itemprop="articleBody">
+            
+  <div class="section" id="errors">
+<h1>12. Errors<a class="headerlink" href="#errors" title="Permalink to this headline">¶</a></h1>
+<p>This section describes the errors you can encounter when using LAMMPS,
+either conceptually, or as printed out by the program.</p>
+<div class="line-block">
+<div class="line">12.1 <a class="reference internal" href="#err-1"><span>Common problems</span></a></div>
+<div class="line">12.2 <a class="reference internal" href="#err-2"><span>Reporting bugs</span></a></div>
+<div class="line">12.3 <a class="reference internal" href="#err-3"><span>Error &amp; warning messages</span></a></div>
+<div class="line"><br /></div>
+</div>
+<div class="section" id="common-problems">
+<span id="err-1"></span><h2>12.1. Common problems<a class="headerlink" href="#common-problems" title="Permalink to this headline">¶</a></h2>
+<p>If two LAMMPS runs do not produce the same answer on different
 machines or different numbers of processors, this is typically not a
 bug.  In theory you should get identical answers on any number of
 processors and on any machine.  In practice, numerical round-off can
 cause slight differences and eventual divergence of molecular dynamics
 phase space trajectories within a few 100s or few 1000s of timesteps.
 However, the statistical properties of the two runs (e.g. average
-energy or temperature) should still be the same.
-</P>
-<P>If the <A HREF = "velocity.html">velocity</A> command is used to set initial atom
+energy or temperature) should still be the same.</p>
+<p>If the <a class="reference internal" href="velocity.html"><em>velocity</em></a> command is used to set initial atom
 velocities, a particular atom can be assigned a different velocity
 when the problem is run on a different number of processors or on
 different machines.  If this happens, the phase space trajectories of
 the two simulations will rapidly diverge.  See the discussion of the
-<I>loop</I> option in the <A HREF = "velocity.html">velocity</A> command for details and
-options that avoid this issue.
-</P>
-<P>Similarly, the <A HREF = "create_atoms.html">create_atoms</A> command generates a
+<em>loop</em> option in the <a class="reference internal" href="velocity.html"><em>velocity</em></a> command for details and
+options that avoid this issue.</p>
+<p>Similarly, the <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command generates a
 lattice of atoms.  For the same physical system, the ordering and
 numbering of atoms by atom ID may be different depending on the number
-of processors.
-</P>
-<P>Some commands use random number generators which may be setup to
+of processors.</p>
+<p>Some commands use random number generators which may be setup to
 produce different random number streams on each processor and hence
 will produce different effects when run on different numbers of
-processors.  A commonly-used example is the <A HREF = "fix_langevin.html">fix
-langevin</A> command for thermostatting.
-</P>
-<P>A LAMMPS simulation typically has two stages, setup and run.  Most
+processors.  A commonly-used example is the <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> command for thermostatting.</p>
+<p>A LAMMPS simulation typically has two stages, setup and run.  Most
 LAMMPS errors are detected at setup time; others like a bond
-stretching too far may not occur until the middle of a run.
-</P>
-<P>LAMMPS tries to flag errors and print informative error messages so
+stretching too far may not occur until the middle of a run.</p>
+<p>LAMMPS tries to flag errors and print informative error messages so
 you can fix the problem.  Of course, LAMMPS cannot figure out your
 physics or numerical mistakes, like choosing too big a timestep,
 specifying erroneous force field coefficients, or putting 2 atoms on
-top of each other!  If you run into errors that LAMMPS doesn't catch
+top of each other!  If you run into errors that LAMMPS doesn&#8217;t catch
 that you think it should flag, please send an email to the
-<A HREF = "http://lammps.sandia.gov/authors.html">developers</A>.
-</P>
-<P>If you get an error message about an invalid command in your input
+<a class="reference external" href="http://lammps.sandia.gov/authors.html">developers</a>.</p>
+<p>If you get an error message about an invalid command in your input
 script, you can determine what command is causing the problem by
-looking in the log.lammps file or using the <A HREF = "echo.html">echo command</A>
-to see it on the screen.  If you get an error like "Invalid ...
-style", with ... being fix, compute, pair, etc, it means that you
+looking in the log.lammps file or using the <a class="reference internal" href="echo.html"><em>echo command</em></a>
+to see it on the screen.  If you get an error like &#8220;Invalid ...
+style&#8221;, with ... being fix, compute, pair, etc, it means that you
 mistyped the style name or that the command is part of an optional
 package which was not compiled into your executable.  The list of
-available styles in your executable can be listed by using <A HREF = "Section_start.html#start_7">the -h
-command-line argument</A>.  The installation
-and compilation of optional packages is explained in the <A HREF = "Section_start.html#start_3">installation
-instructions</A>.
-</P>
-<P>For a given command, LAMMPS expects certain arguments in a specified
+available styles in your executable can be listed by using <a class="reference internal" href="Section_start.html#start-7"><span>the -h command-line argument</span></a>.  The installation
+and compilation of optional packages is explained in the <a class="reference internal" href="Section_start.html#start-3"><span>installation instructions</span></a>.</p>
+<p>For a given command, LAMMPS expects certain arguments in a specified
 order.  If you mess this up, LAMMPS will often flag the error, but it
 may also simply read a bogus argument and assign a value that is
-valid, but not what you wanted.  E.g. trying to read the string "abc"
+valid, but not what you wanted.  E.g. trying to read the string &#8220;abc&#8221;
 as an integer value of 0.  Careful reading of the associated doc page
 for the command should allow you to fix these problems.  Note that
 some commands allow for variables to be specified in place of numeric
 constants so that the value can be evaluated and change over the
-course of a run.  This is typically done with the syntax <I>v_name</I> for
+course of a run.  This is typically done with the syntax <em>v_name</em> for
 a parameter, where name is the name of the variable.  This is only
-allowed if the command documentation says it is.
-</P>
-<P>Generally, LAMMPS will print a message to the screen and logfile and
+allowed if the command documentation says it is.</p>
+<p>Generally, LAMMPS will print a message to the screen and logfile and
 exit gracefully when it encounters a fatal error.  Sometimes it will
 print a WARNING to the screen and logfile and continue on; you can
 decide if the WARNING is important or not.  A WARNING message that is
 generated in the middle of a run is only printed to the screen, not to
 the logfile, to avoid cluttering up thermodynamic output.  If LAMMPS
 crashes or hangs without spitting out an error message first then it
-could be a bug (see <A HREF = "#err_2">this section</A>) or one of the following
-cases:
-</P>
-<P>LAMMPS runs in the available memory a processor allows to be
+could be a bug (see <a class="reference internal" href="#err-2"><span>this section</span></a>) or one of the following
+cases:</p>
+<p>LAMMPS runs in the available memory a processor allows to be
 allocated.  Most reasonable MD runs are compute limited, not memory
-limited, so this shouldn't be a bottleneck on most platforms.  Almost
-all large memory allocations in the code are done via C-style malloc's
+limited, so this shouldn&#8217;t be a bottleneck on most platforms.  Almost
+all large memory allocations in the code are done via C-style malloc&#8217;s
 which will generate an error message if you run out of memory.
-Smaller chunks of memory are allocated via C++ "new" statements.  If
+Smaller chunks of memory are allocated via C++ &#8220;new&#8221; statements.  If
 you are unlucky you could run out of memory just when one of these
 small requests is made, in which case the code will crash or hang (in
-parallel), since LAMMPS doesn't trap on those errors.
-</P>
-<P>Illegal arithmetic can cause LAMMPS to run slow or crash.  This is
+parallel), since LAMMPS doesn&#8217;t trap on those errors.</p>
+<p>Illegal arithmetic can cause LAMMPS to run slow or crash.  This is
 typically due to invalid physics and numerics that your simulation is
 computing.  If you see wild thermodynamic values or NaN values in your
 LAMMPS output, something is wrong with your simulation.  If you
 suspect this is happening, it is a good idea to print out
 thermodynamic info frequently (e.g. every timestep) via the
-<A HREF = "thermo.html">thermo</A> so you can monitor what is happening.
+<a class="reference internal" href="thermo.html"><em>thermo</em></a> so you can monitor what is happening.
 Visualizing the atom movement is also a good idea to insure your model
-is behaving as you expect.
-</P>
-<P>In parallel, one way LAMMPS can hang is due to how different MPI
+is behaving as you expect.</p>
+<p>In parallel, one way LAMMPS can hang is due to how different MPI
 implementations handle buffering of messages.  If the code hangs
 without an error message, it may be that you need to specify an MPI
 setting or two (usually via an environment variable) to enable
-buffering or boost the sizes of messages that can be buffered.
-</P>
-<HR>
-
-<A NAME = "err_2"></A><H4>12.2 Reporting bugs 
-</H4>
-<P>If you are confident that you have found a bug in LAMMPS, follow these
-steps.
-</P>
-<P>Check the <A HREF = "http://lammps.sandia.gov/bug.html">New features and bug
-fixes</A> section of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW
-site</A> to see if the bug has already been reported or fixed or the
-<A HREF = "http://lammps.sandia.gov/unbug.html">Unfixed bug</A> to see if a fix is
-pending.
-</P>
-<P>Check the <A HREF = "http://lammps.sandia.gov/mail.html">mailing list</A>
-to see if it has been discussed before.
-</P>
-<P>If not, send an email to the mailing list describing the problem with
+buffering or boost the sizes of messages that can be buffered.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="reporting-bugs">
+<span id="err-2"></span><h2>12.2. Reporting bugs<a class="headerlink" href="#reporting-bugs" title="Permalink to this headline">¶</a></h2>
+<p>If you are confident that you have found a bug in LAMMPS, follow these
+steps.</p>
+<p>Check the <a class="reference external" href="http://lammps.sandia.gov/bug.html">New features and bug fixes</a> section of the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW site</a> to see if the bug has already been reported or fixed or the
+<a class="reference external" href="http://lammps.sandia.gov/unbug.html">Unfixed bug</a> to see if a fix is
+pending.</p>
+<p>Check the <a class="reference external" href="http://lammps.sandia.gov/mail.html">mailing list</a>
+to see if it has been discussed before.</p>
+<p>If not, send an email to the mailing list describing the problem with
 any ideas you have as to what is causing it or where in the code the
 problem might be.  The developers will ask for more info if needed,
-such as an input script or data files.
-</P>
-<P>The most useful thing you can do to help us fix the bug is to isolate
+such as an input script or data files.</p>
+<p>The most useful thing you can do to help us fix the bug is to isolate
 the problem.  Run it on the smallest number of atoms and fewest number
 of processors and with the simplest input script that reproduces the
 bug and try to identify what command or combination of commands is
-causing the problem.
-</P>
-<P>As a last resort, you can send an email directly to the
-<A HREF = "http://lammps.sandia.gov/authors.html">developers</A>.
-</P>
-<HR>
-
-<H4><A NAME = "err_3"></A>12.3 Error & warning messages 
-</H4>
-<P>These are two alphabetic lists of the <A HREF = "#error">ERROR</A> and
-<A HREF = "#warn">WARNING</A> messages LAMMPS prints out and the reason why.  If the
+causing the problem.</p>
+<p>As a last resort, you can send an email directly to the
+<a class="reference external" href="http://lammps.sandia.gov/authors.html">developers</a>.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="error-warning-messages">
+<span id="err-3"></span><h2>12.3. Error &amp; warning messages<a class="headerlink" href="#error-warning-messages" title="Permalink to this headline">¶</a></h2>
+<p>These are two alphabetic lists of the <a class="reference internal" href="#error"><span>ERROR</span></a> and
+<a class="reference internal" href="#warn"><span>WARNING</span></a> messages LAMMPS prints out and the reason why.  If the
 explanation here is not sufficient, the documentation for the
-offending command may help.  
+offending command may help.
 Error and warning messages also list the source file and line number
-where the error was generated.  For example, this message
-</P>
-<P>ERROR: Illegal velocity command (velocity.cpp:78)
-</P>
-<P>means that line #78 in the file src/velocity.cpp generated the error.
-Looking in the source code may help you figure out what went wrong.
-</P>
-<P>Note that error messages from <A HREF = "Section_start.html#start_3">user-contributed
-packages</A> are not listed here.  If such an
-error occurs and is not self-explanatory, you'll need to look in the
-source code or contact the author of the package.
-</P>
-<H4><A NAME = "error"></A>Errors: 
-</H4>
-<DL>
-
-<DT><I>1-3 bond count is inconsistent</I> 
-
-<DD>An inconsistency was detected when computing the number of 1-3
+where the error was generated.  For example, this message</p>
+<p>ERROR: Illegal velocity command (velocity.cpp:78)</p>
+<p>means that line #78 in the file src/velocity.cpp generated the error.
+Looking in the source code may help you figure out what went wrong.</p>
+<p>Note that error messages from <a class="reference internal" href="Section_start.html#start-3"><span>user-contributed packages</span></a> are not listed here.  If such an
+error occurs and is not self-explanatory, you&#8217;ll need to look in the
+source code or contact the author of the package.</p>
+</div>
+<div class="section" id="error">
+<span id="id2"></span><h2>12.4. Errors:<a class="headerlink" href="#error" title="Permalink to this headline">¶</a></h2>
+<dl class="docutils">
+<dt><em>1-3 bond count is inconsistent</em></dt>
+<dd>An inconsistency was detected when computing the number of 1-3
 neighbors for each atom.  This likely means something is wrong with
-the bond topologies you have defined. 
-
-<DT><I>1-4 bond count is inconsistent</I> 
-
-<DD>An inconsistency was detected when computing the number of 1-4
+the bond topologies you have defined.</dd>
+<dt><em>1-4 bond count is inconsistent</em></dt>
+<dd>An inconsistency was detected when computing the number of 1-4
 neighbors for each atom.  This likely means something is wrong with
-the bond topologies you have defined. 
-
-<DT><I>Accelerator sharing is not currently supported on system</I> 
-
-<DD>Multiple MPI processes cannot share the accelerator on your
+the bond topologies you have defined.</dd>
+<dt><em>Accelerator sharing is not currently supported on system</em></dt>
+<dd>Multiple MPI processes cannot share the accelerator on your
 system. For NVIDIA GPUs, see the nvidia-smi command to change this
-setting. 
-
-<DT><I>All angle coeffs are not set</I> 
-
-<DD>All angle coefficients must be set in the data file or by the
-angle_coeff command before running a simulation. 
-
-<DT><I>All atoms of a swapped type must have the same charge.</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>All bond coeffs are not set</I> 
-
-<DD>All bond coefficients must be set in the data file or by the
-bond_coeff command before running a simulation. 
-
-<DT><I>All dihedral coeffs are not set</I> 
-
-<DD>All dihedral coefficients must be set in the data file or by the
-dihedral_coeff command before running a simulation. 
-
-<DT><I>All improper coeffs are not set</I> 
-
-<DD>All improper coefficients must be set in the data file or by the
-improper_coeff command before running a simulation. 
-
-<DT><I>All masses are not set</I> 
-
-<DD>For atom styles that define masses for each atom type, all masses must
+setting.</dd>
+<dt><em>All angle coeffs are not set</em></dt>
+<dd>All angle coefficients must be set in the data file or by the
+angle_coeff command before running a simulation.</dd>
+<dt><em>All atoms of a swapped type must have the same charge.</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>All bond coeffs are not set</em></dt>
+<dd>All bond coefficients must be set in the data file or by the
+bond_coeff command before running a simulation.</dd>
+<dt><em>All dihedral coeffs are not set</em></dt>
+<dd>All dihedral coefficients must be set in the data file or by the
+dihedral_coeff command before running a simulation.</dd>
+<dt><em>All improper coeffs are not set</em></dt>
+<dd>All improper coefficients must be set in the data file or by the
+improper_coeff command before running a simulation.</dd>
+<dt><em>All masses are not set</em></dt>
+<dd>For atom styles that define masses for each atom type, all masses must
 be set in the data file or by the mass command before running a
 simulation.  They must also be set before using the velocity
-command. 
-
-<DT><I>All mol IDs should be set for fix gcmc group atoms</I> 
-
-<DD>The molecule flag is on, yet not all molecule ids in the fix group
+command.</dd>
+<dt><em>All mol IDs should be set for fix gcmc group atoms</em></dt>
+<dd>The molecule flag is on, yet not all molecule ids in the fix group
 have been set to non-zero positive values by the user. This is an
 error since all atoms in the fix gcmc group are eligible for deletion,
-rotation, and translation and therefore must have valid molecule ids. 
-
-<DT><I>All pair coeffs are not set</I> 
-
-<DD>All pair coefficients must be set in the data file or by the
-pair_coeff command before running a simulation. 
-
-<DT><I>All read_dump x,y,z fields must be specified for scaled, triclinic coords</I> 
-
-<DD>For triclinic boxes and scaled coordinates you must specify all 3 of
+rotation, and translation and therefore must have valid molecule ids.</dd>
+<dt><em>All pair coeffs are not set</em></dt>
+<dd>All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.</dd>
+<dt><em>All read_dump x,y,z fields must be specified for scaled, triclinic coords</em></dt>
+<dd>For triclinic boxes and scaled coordinates you must specify all 3 of
 the x,y,z fields, else LAMMPS cannot reconstruct the unscaled
-coordinates. 
-
-<DT><I>All universe/uloop variables must have same # of values</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>All variables in next command must be same style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Angle atom missing in delete_bonds</I> 
-
-<DD>The delete_bonds command cannot find one or more atoms in a particular
+coordinates.</dd>
+<dt><em>All universe/uloop variables must have same # of values</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>All variables in next command must be same style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Angle atom missing in delete_bonds</em></dt>
+<dd>The delete_bonds command cannot find one or more atoms in a particular
 angle on a particular processor.  The pairwise cutoff is too short or
-the atoms are too far apart to make a valid angle. 
-
-<DT><I>Angle atom missing in set command</I> 
-
-<DD>The set command cannot find one or more atoms in a particular angle on
+the atoms are too far apart to make a valid angle.</dd>
+<dt><em>Angle atom missing in set command</em></dt>
+<dd>The set command cannot find one or more atoms in a particular angle on
 a particular processor.  The pairwise cutoff is too short or the atoms
-are too far apart to make a valid angle. 
-
-<DT><I>Angle atoms %d %d %d missing on proc %d at step %ld</I> 
-
-<DD>One or more of 3 atoms needed to compute a particular angle are
+are too far apart to make a valid angle.</dd>
+<dt><em>Angle atoms %d %d %d missing on proc %d at step %ld</em></dt>
+<dd>One or more of 3 atoms needed to compute a particular angle are
 missing on this processor.  Typically this is because the pairwise
 cutoff is set too short or the angle has blown apart and an atom is
-too far away. 
-
-<DT><I>Angle atoms missing on proc %d at step %ld</I> 
-
-<DD>One or more of 3 atoms needed to compute a particular angle are
+too far away.</dd>
+<dt><em>Angle atoms missing on proc %d at step %ld</em></dt>
+<dd>One or more of 3 atoms needed to compute a particular angle are
 missing on this processor.  Typically this is because the pairwise
 cutoff is set too short or the angle has blown apart and an atom is
-too far away. 
-
-<DT><I>Angle coeff for hybrid has invalid style</I> 
-
-<DD>Angle style hybrid uses another angle style as one of its
+too far away.</dd>
+<dt><em>Angle coeff for hybrid has invalid style</em></dt>
+<dd>Angle style hybrid uses another angle style as one of its
 coefficients.  The angle style used in the angle_coeff command or read
-from a restart file is not recognized. 
-
-<DT><I>Angle coeffs are not set</I> 
-
-<DD>No angle coefficients have been assigned in the data file or via the
-angle_coeff command. 
-
-<DT><I>Angle extent > half of periodic box length</I> 
-
-<DD>This error was detected by the neigh_modify check yes setting.  It is
+from a restart file is not recognized.</dd>
+<dt><em>Angle coeffs are not set</em></dt>
+<dd>No angle coefficients have been assigned in the data file or via the
+angle_coeff command.</dd>
+<dt><em>Angle extent &gt; half of periodic box length</em></dt>
+<dd>This error was detected by the neigh_modify check yes setting.  It is
 an error because the angle atoms are so far apart it is ambiguous how
-it should be defined. 
-
-<DT><I>Angle potential must be defined for SHAKE</I> 
-
-<DD>When shaking angles, an angle_style potential must be used. 
-
-<DT><I>Angle style hybrid cannot have hybrid as an argument</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Angle style hybrid cannot have none as an argument</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Angle style hybrid cannot use same angle style twice</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Angle table must range from 0 to 180 degrees</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Angle table parameters did not set N</I> 
-
-<DD>List of angle table parameters must include N setting. 
-
-<DT><I>Angle_coeff command before angle_style is defined</I> 
-
-<DD>Coefficients cannot be set in the data file or via the angle_coeff
-command until an angle_style has been assigned. 
-
-<DT><I>Angle_coeff command before simulation box is defined</I> 
-
-<DD>The angle_coeff command cannot be used before a read_data,
-read_restart, or create_box command. 
-
-<DT><I>Angle_coeff command when no angles allowed</I> 
-
-<DD>The chosen atom style does not allow for angles to be defined. 
-
-<DT><I>Angle_style command when no angles allowed</I> 
-
-<DD>The chosen atom style does not allow for angles to be defined. 
-
-<DT><I>Angles assigned incorrectly</I> 
-
-<DD>Angles read in from the data file were not assigned correctly to
+it should be defined.</dd>
+<dt><em>Angle potential must be defined for SHAKE</em></dt>
+<dd>When shaking angles, an angle_style potential must be used.</dd>
+<dt><em>Angle style hybrid cannot have hybrid as an argument</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Angle style hybrid cannot have none as an argument</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Angle style hybrid cannot use same angle style twice</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Angle table must range from 0 to 180 degrees</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Angle table parameters did not set N</em></dt>
+<dd>List of angle table parameters must include N setting.</dd>
+<dt><em>Angle_coeff command before angle_style is defined</em></dt>
+<dd>Coefficients cannot be set in the data file or via the angle_coeff
+command until an angle_style has been assigned.</dd>
+<dt><em>Angle_coeff command before simulation box is defined</em></dt>
+<dd>The angle_coeff command cannot be used before a read_data,
+read_restart, or create_box command.</dd>
+<dt><em>Angle_coeff command when no angles allowed</em></dt>
+<dd>The chosen atom style does not allow for angles to be defined.</dd>
+<dt><em>Angle_style command when no angles allowed</em></dt>
+<dd>The chosen atom style does not allow for angles to be defined.</dd>
+<dt><em>Angles assigned incorrectly</em></dt>
+<dd>Angles read in from the data file were not assigned correctly to
 atoms.  This means there is something invalid about the topology
-definitions. 
-
-<DT><I>Angles defined but no angle types</I> 
-
-<DD>The data file header lists angles but no angle types. 
-
-<DT><I>Append boundary must be shrink/minimum</I> 
-
-<DD>The boundary style of the face where atoms are added
-must be of type m (shrink/minimum). 
-
-<DT><I>Arccos of invalid value in variable formula</I> 
-
-<DD>Argument of arccos() must be between -1 and 1. 
-
-<DT><I>Arcsin of invalid value in variable formula</I> 
-
-<DD>Argument of arcsin() must be between -1 and 1. 
-
-<DT><I>Assigning body parameters to non-body atom</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Assigning ellipsoid parameters to non-ellipsoid atom</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Assigning line parameters to non-line atom</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Assigning tri parameters to non-tri atom</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Atom ID is negative</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Atom ID is too big</I> 
-
-<DD>The limit on atom IDs is set by the SMALLBIG, BIGBIG, SMALLSMALL
+definitions.</dd>
+<dt><em>Angles defined but no angle types</em></dt>
+<dd>The data file header lists angles but no angle types.</dd>
+<dt><em>Append boundary must be shrink/minimum</em></dt>
+<dd>The boundary style of the face where atoms are added
+must be of type m (shrink/minimum).</dd>
+<dt><em>Arccos of invalid value in variable formula</em></dt>
+<dd>Argument of arccos() must be between -1 and 1.</dd>
+<dt><em>Arcsin of invalid value in variable formula</em></dt>
+<dd>Argument of arcsin() must be between -1 and 1.</dd>
+<dt><em>Assigning body parameters to non-body atom</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Assigning ellipsoid parameters to non-ellipsoid atom</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Assigning line parameters to non-line atom</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Assigning tri parameters to non-tri atom</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Atom ID is negative</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Atom ID is too big</em></dt>
+<dd>The limit on atom IDs is set by the SMALLBIG, BIGBIG, SMALLSMALL
 setting in your Makefile.  See Section_start 2.2 of the manual for
-more details. 
-
-<DT><I>Atom ID is zero</I> 
-
-<DD>Either all atoms IDs must be zero or none of them. 
-
-<DT><I>Atom IDs must be consecutive for velocity create loop all</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Atom IDs must be used for molecular systems</I> 
-
-<DD>Atom IDs are used to identify and find partner atoms in bonds. 
-
-<DT><I>Atom count changed in fix neb</I> 
-
-<DD>This is not allowed in a NEB calculation. 
-
-<DT><I>Atom count is inconsistent, cannot write data file</I> 
-
-<DD>The sum of atoms across processors does not equal the global number
-of atoms.  Probably some atoms have been lost. 
-
-<DT><I>Atom count is inconsistent, cannot write restart file</I> 
-
-<DD>Sum of atoms across processors does not equal initial total count.
-This is probably because you have lost some atoms. 
-
-<DT><I>Atom in too many rigid bodies - boost MAXBODY</I> 
-
-<DD>Fix poems has a parameter MAXBODY (in fix_poems.cpp) which determines
+more details.</dd>
+<dt><em>Atom ID is zero</em></dt>
+<dd>Either all atoms IDs must be zero or none of them.</dd>
+<dt><em>Atom IDs must be consecutive for velocity create loop all</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Atom IDs must be used for molecular systems</em></dt>
+<dd>Atom IDs are used to identify and find partner atoms in bonds.</dd>
+<dt><em>Atom count changed in fix neb</em></dt>
+<dd>This is not allowed in a NEB calculation.</dd>
+<dt><em>Atom count is inconsistent, cannot write data file</em></dt>
+<dd>The sum of atoms across processors does not equal the global number
+of atoms.  Probably some atoms have been lost.</dd>
+<dt><em>Atom count is inconsistent, cannot write restart file</em></dt>
+<dd>Sum of atoms across processors does not equal initial total count.
+This is probably because you have lost some atoms.</dd>
+<dt><em>Atom in too many rigid bodies - boost MAXBODY</em></dt>
+<dd>Fix poems has a parameter MAXBODY (in fix_poems.cpp) which determines
 the maximum number of rigid bodies a single atom can belong to (i.e. a
-multibody joint).  The bodies you have defined exceed this limit. 
-
-<DT><I>Atom sort did not operate correctly</I> 
-
-<DD>This is an internal LAMMPS error.  Please report it to the
-developers. 
-
-<DT><I>Atom sorting has bin size = 0.0</I> 
-
-<DD>The neighbor cutoff is being used as the bin size, but it is zero.
+multibody joint).  The bodies you have defined exceed this limit.</dd>
+<dt><em>Atom sort did not operate correctly</em></dt>
+<dd>This is an internal LAMMPS error.  Please report it to the
+developers.</dd>
+<dt><em>Atom sorting has bin size = 0.0</em></dt>
+<dd>The neighbor cutoff is being used as the bin size, but it is zero.
 Thus you must explicitly list a bin size in the atom_modify sort
-command or turn off sorting. 
-
-<DT><I>Atom style hybrid cannot have hybrid as an argument</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Atom style hybrid cannot use same atom style twice</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Atom style template molecule must have atom types</I> 
-
-<DD>The defined molecule(s) does not specify atom types. 
-
-<DT><I>Atom style was redefined after using fix property/atom</I> 
-
-<DD>This is not allowed. 
-
-<DT><I>Atom vector in equal-style variable formula</I> 
-
-<DD>Atom vectors generate one value per atom which is not allowed
-in an equal-style variable. 
-
-<DT><I>Atom-style variable in equal-style variable formula</I> 
-
-<DD>Atom-style variables generate one value per atom which is not allowed
-in an equal-style variable. 
-
-<DT><I>Atom_modify id command after simulation box is defined</I> 
-
-<DD>The atom_modify id command cannot be used after a read_data,
-read_restart, or create_box command. 
-
-<DT><I>Atom_modify map command after simulation box is defined</I> 
-
-<DD>The atom_modify map command cannot be used after a read_data,
-read_restart, or create_box command. 
-
-<DT><I>Atom_modify sort and first options cannot be used together</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Atom_style command after simulation box is defined</I> 
-
-<DD>The atom_style command cannot be used after a read_data,
-read_restart, or create_box command. 
-
-<DT><I>Atom_style line can only be used in 2d simulations</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Atom_style tri can only be used in 3d simulations</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Atomfile variable could not read values</I> 
-
-<DD>Check the file assigned to the variable. 
-
-<DT><I>Atomfile variable in equal-style variable formula</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Atomfile-style variable in equal-style variable formula</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Attempt to pop empty stack in fix box/relax</I> 
-
-<DD>Internal LAMMPS error.  Please report it to the developers. 
-
-<DT><I>Attempt to push beyond stack limit in fix box/relax</I> 
-
-<DD>Internal LAMMPS error.  Please report it to the developers. 
-
-<DT><I>Attempting to rescale a 0.0 temperature</I> 
-
-<DD>Cannot rescale a temperature that is already 0.0. 
-
-<DT><I>Bad FENE bond</I> 
-
-<DD>Two atoms in a FENE bond have become so far apart that the bond cannot
-be computed. 
-
-<DT><I>Bad TIP4P angle type for PPPM/TIP4P</I> 
-
-<DD>Specified angle type is not valid. 
-
-<DT><I>Bad TIP4P angle type for PPPMDisp/TIP4P</I> 
-
-<DD>Specified angle type is not valid. 
-
-<DT><I>Bad TIP4P bond type for PPPM/TIP4P</I> 
-
-<DD>Specified bond type is not valid. 
-
-<DT><I>Bad TIP4P bond type for PPPMDisp/TIP4P</I> 
-
-<DD>Specified bond type is not valid. 
-
-<DT><I>Bad fix ID in fix append/atoms command</I> 
-
-<DD>The value of the fix_id for keyword spatial must start with the suffix
-f_. 
-
-<DT><I>Bad grid of processors</I> 
-
-<DD>The 3d grid of processors defined by the processors command does not
-match the number of processors LAMMPS is being run on. 
-
-<DT><I>Bad kspace_modify kmax/ewald parameter</I> 
-
-<DD>Kspace_modify values for the kmax/ewald keyword must be integers > 0 
-
-<DT><I>Bad kspace_modify slab parameter</I> 
-
-<DD>Kspace_modify value for the slab/volume keyword must be >= 2.0. 
-
-<DT><I>Bad matrix inversion in mldivide3</I> 
-
-<DD>This error should not occur unless the matrix is badly formed. 
-
-<DT><I>Bad principal moments</I> 
-
-<DD>Fix rigid did not compute the principal moments of inertia of a rigid
-group of atoms correctly. 
-
-<DT><I>Bad quadratic solve for particle/line collision</I> 
-
-<DD>This is an internal error.  It should nornally not occur. 
-
-<DT><I>Bad quadratic solve for particle/tri collision</I> 
-
-<DD>This is an internal error.  It should nornally not occur. 
-
-<DT><I>Bad real space Coulomb cutoff in fix tune/kspace</I> 
-
-<DD>Fix tune/kspace tried to find the optimal real space Coulomb cutoff using
-the Newton-Rhaphson method, but found a non-positive or NaN cutoff 
-
-<DT><I>Balance command before simulation box is defined</I> 
-
-<DD>The balance command cannot be used before a read_data, read_restart,
-or create_box command. 
-
-<DT><I>Balance produced bad splits</I> 
-
-<DD>This should not occur.  It means two or more cutting plane locations
+command or turn off sorting.</dd>
+<dt><em>Atom style hybrid cannot have hybrid as an argument</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Atom style hybrid cannot use same atom style twice</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Atom style template molecule must have atom types</em></dt>
+<dd>The defined molecule(s) does not specify atom types.</dd>
+<dt><em>Atom style was redefined after using fix property/atom</em></dt>
+<dd>This is not allowed.</dd>
+<dt><em>Atom vector in equal-style variable formula</em></dt>
+<dd>Atom vectors generate one value per atom which is not allowed
+in an equal-style variable.</dd>
+<dt><em>Atom-style variable in equal-style variable formula</em></dt>
+<dd>Atom-style variables generate one value per atom which is not allowed
+in an equal-style variable.</dd>
+<dt><em>Atom_modify id command after simulation box is defined</em></dt>
+<dd>The atom_modify id command cannot be used after a read_data,
+read_restart, or create_box command.</dd>
+<dt><em>Atom_modify map command after simulation box is defined</em></dt>
+<dd>The atom_modify map command cannot be used after a read_data,
+read_restart, or create_box command.</dd>
+<dt><em>Atom_modify sort and first options cannot be used together</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Atom_style command after simulation box is defined</em></dt>
+<dd>The atom_style command cannot be used after a read_data,
+read_restart, or create_box command.</dd>
+<dt><em>Atom_style line can only be used in 2d simulations</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Atom_style tri can only be used in 3d simulations</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Atomfile variable could not read values</em></dt>
+<dd>Check the file assigned to the variable.</dd>
+<dt><em>Atomfile variable in equal-style variable formula</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Atomfile-style variable in equal-style variable formula</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Attempt to pop empty stack in fix box/relax</em></dt>
+<dd>Internal LAMMPS error.  Please report it to the developers.</dd>
+<dt><em>Attempt to push beyond stack limit in fix box/relax</em></dt>
+<dd>Internal LAMMPS error.  Please report it to the developers.</dd>
+<dt><em>Attempting to rescale a 0.0 temperature</em></dt>
+<dd>Cannot rescale a temperature that is already 0.0.</dd>
+<dt><em>Bad FENE bond</em></dt>
+<dd>Two atoms in a FENE bond have become so far apart that the bond cannot
+be computed.</dd>
+<dt><em>Bad TIP4P angle type for PPPM/TIP4P</em></dt>
+<dd>Specified angle type is not valid.</dd>
+<dt><em>Bad TIP4P angle type for PPPMDisp/TIP4P</em></dt>
+<dd>Specified angle type is not valid.</dd>
+<dt><em>Bad TIP4P bond type for PPPM/TIP4P</em></dt>
+<dd>Specified bond type is not valid.</dd>
+<dt><em>Bad TIP4P bond type for PPPMDisp/TIP4P</em></dt>
+<dd>Specified bond type is not valid.</dd>
+<dt><em>Bad fix ID in fix append/atoms command</em></dt>
+<dd>The value of the fix_id for keyword spatial must start with the suffix
+<a href="#id6"><span class="problematic" id="id7">f_</span></a>.</dd>
+<dt><em>Bad grid of processors</em></dt>
+<dd>The 3d grid of processors defined by the processors command does not
+match the number of processors LAMMPS is being run on.</dd>
+<dt><em>Bad kspace_modify kmax/ewald parameter</em></dt>
+<dd>Kspace_modify values for the kmax/ewald keyword must be integers &gt; 0</dd>
+<dt><em>Bad kspace_modify slab parameter</em></dt>
+<dd>Kspace_modify value for the slab/volume keyword must be &gt;= 2.0.</dd>
+<dt><em>Bad matrix inversion in mldivide3</em></dt>
+<dd>This error should not occur unless the matrix is badly formed.</dd>
+<dt><em>Bad principal moments</em></dt>
+<dd>Fix rigid did not compute the principal moments of inertia of a rigid
+group of atoms correctly.</dd>
+<dt><em>Bad quadratic solve for particle/line collision</em></dt>
+<dd>This is an internal error.  It should nornally not occur.</dd>
+<dt><em>Bad quadratic solve for particle/tri collision</em></dt>
+<dd>This is an internal error.  It should nornally not occur.</dd>
+<dt><em>Bad real space Coulomb cutoff in fix tune/kspace</em></dt>
+<dd>Fix tune/kspace tried to find the optimal real space Coulomb cutoff using
+the Newton-Rhaphson method, but found a non-positive or NaN cutoff</dd>
+<dt><em>Balance command before simulation box is defined</em></dt>
+<dd>The balance command cannot be used before a read_data, read_restart,
+or create_box command.</dd>
+<dt><em>Balance produced bad splits</em></dt>
+<dd>This should not occur.  It means two or more cutting plane locations
 are on top of each other or out of order.  Report the problem to the
-developers. 
-
-<DT><I>Balance rcb cannot be used with comm_style brick</I> 
-
-<DD>Comm_style tiled must be used instead. 
-
-<DT><I>Balance shift string is invalid</I> 
-
-<DD>The string can only contain the characters "x", "y", or "z". 
-
-<DT><I>Bias compute does not calculate a velocity bias</I> 
-
-<DD>The specified compute must compute a bias for temperature. 
-
-<DT><I>Bias compute does not calculate temperature</I> 
-
-<DD>The specified compute must compute temperature. 
-
-<DT><I>Bias compute group does not match compute group</I> 
-
-<DD>The specified compute must operate on the same group as the parent
-compute. 
-
-<DT><I>Big particle in fix srd cannot be point particle</I> 
-
-<DD>Big particles must be extended spheriods or ellipsoids. 
-
-<DT><I>Bigint setting in lmptype.h is invalid</I> 
-
-<DD>Size of bigint is less than size of tagint. 
-
-<DT><I>Bigint setting in lmptype.h is not compatible</I> 
-
-<DD>Format of bigint stored in restart file is not consistent with LAMMPS
-version you are running.  See the settings in src/lmptype.h 
-
-<DT><I>Bitmapped lookup tables require int/float be same size</I> 
-
-<DD>Cannot use pair tables on this machine, because of word sizes.  Use
-the pair_modify command with table 0 instead. 
-
-<DT><I>Bitmapped table in file does not match requested table</I> 
-
-<DD>Setting for bitmapped table in pair_coeff command must match table
-in file exactly. 
-
-<DT><I>Bitmapped table is incorrect length in table file</I> 
-
-<DD>Number of table entries is not a correct power of 2. 
-
-<DT><I>Bond and angle potentials must be defined for TIP4P</I> 
-
-<DD>Cannot use TIP4P pair potential unless bond and angle potentials
-are defined. 
-
-<DT><I>Bond atom missing in box size check</I> 
-
-<DD>The 2nd atoms needed to compute a particular bond is missing on this
+developers.</dd>
+<dt><em>Balance rcb cannot be used with comm_style brick</em></dt>
+<dd>Comm_style tiled must be used instead.</dd>
+<dt><em>Balance shift string is invalid</em></dt>
+<dd>The string can only contain the characters &#8220;x&#8221;, &#8220;y&#8221;, or &#8220;z&#8221;.</dd>
+<dt><em>Bias compute does not calculate a velocity bias</em></dt>
+<dd>The specified compute must compute a bias for temperature.</dd>
+<dt><em>Bias compute does not calculate temperature</em></dt>
+<dd>The specified compute must compute temperature.</dd>
+<dt><em>Bias compute group does not match compute group</em></dt>
+<dd>The specified compute must operate on the same group as the parent
+compute.</dd>
+<dt><em>Big particle in fix srd cannot be point particle</em></dt>
+<dd>Big particles must be extended spheriods or ellipsoids.</dd>
+<dt><em>Bigint setting in lmptype.h is invalid</em></dt>
+<dd>Size of bigint is less than size of tagint.</dd>
+<dt><em>Bigint setting in lmptype.h is not compatible</em></dt>
+<dd>Format of bigint stored in restart file is not consistent with LAMMPS
+version you are running.  See the settings in src/lmptype.h</dd>
+<dt><em>Bitmapped lookup tables require int/float be same size</em></dt>
+<dd>Cannot use pair tables on this machine, because of word sizes.  Use
+the pair_modify command with table 0 instead.</dd>
+<dt><em>Bitmapped table in file does not match requested table</em></dt>
+<dd>Setting for bitmapped table in pair_coeff command must match table
+in file exactly.</dd>
+<dt><em>Bitmapped table is incorrect length in table file</em></dt>
+<dd>Number of table entries is not a correct power of 2.</dd>
+<dt><em>Bond and angle potentials must be defined for TIP4P</em></dt>
+<dd>Cannot use TIP4P pair potential unless bond and angle potentials
+are defined.</dd>
+<dt><em>Bond atom missing in box size check</em></dt>
+<dd>The 2nd atoms needed to compute a particular bond is missing on this
 processor.  Typically this is because the pairwise cutoff is set too
-short or the bond has blown apart and an atom is too far away. 
-
-<DT><I>Bond atom missing in delete_bonds</I> 
-
-<DD>The delete_bonds command cannot find one or more atoms in a particular
+short or the bond has blown apart and an atom is too far away.</dd>
+<dt><em>Bond atom missing in delete_bonds</em></dt>
+<dd>The delete_bonds command cannot find one or more atoms in a particular
 bond on a particular processor.  The pairwise cutoff is too short or
-the atoms are too far apart to make a valid bond. 
-
-<DT><I>Bond atom missing in image check</I> 
-
-<DD>The 2nd atom in a particular bond is missing on this processor.
+the atoms are too far apart to make a valid bond.</dd>
+<dt><em>Bond atom missing in image check</em></dt>
+<dd>The 2nd atom in a particular bond is missing on this processor.
 Typically this is because the pairwise cutoff is set too short or the
-bond has blown apart and an atom is too far away. 
-
-<DT><I>Bond atom missing in set command</I> 
-
-<DD>The set command cannot find one or more atoms in a particular bond on
+bond has blown apart and an atom is too far away.</dd>
+<dt><em>Bond atom missing in set command</em></dt>
+<dd>The set command cannot find one or more atoms in a particular bond on
 a particular processor.  The pairwise cutoff is too short or the atoms
-are too far apart to make a valid bond. 
-
-<DT><I>Bond atoms %d %d missing on proc %d at step %ld</I> 
-
-<DD>The 2nd atom needed to compute a particular bond is missing on this
+are too far apart to make a valid bond.</dd>
+<dt><em>Bond atoms %d %d missing on proc %d at step %ld</em></dt>
+<dd>The 2nd atom needed to compute a particular bond is missing on this
 processor.  Typically this is because the pairwise cutoff is set too
-short or the bond has blown apart and an atom is too far away. 
-
-<DT><I>Bond atoms missing on proc %d at step %ld</I> 
-
-<DD>The 2nd atom needed to compute a particular bond is missing on this
+short or the bond has blown apart and an atom is too far away.</dd>
+<dt><em>Bond atoms missing on proc %d at step %ld</em></dt>
+<dd>The 2nd atom needed to compute a particular bond is missing on this
 processor.  Typically this is because the pairwise cutoff is set too
-short or the bond has blown apart and an atom is too far away. 
-
-<DT><I>Bond coeff for hybrid has invalid style</I> 
-
-<DD>Bond style hybrid uses another bond style as one of its coefficients.
+short or the bond has blown apart and an atom is too far away.</dd>
+<dt><em>Bond coeff for hybrid has invalid style</em></dt>
+<dd>Bond style hybrid uses another bond style as one of its coefficients.
 The bond style used in the bond_coeff command or read from a restart
-file is not recognized. 
-
-<DT><I>Bond coeffs are not set</I> 
-
-<DD>No bond coefficients have been assigned in the data file or via the
-bond_coeff command. 
-
-<DT><I>Bond extent > half of periodic box length</I> 
-
-<DD>This error was detected by the neigh_modify check yes setting.  It is
+file is not recognized.</dd>
+<dt><em>Bond coeffs are not set</em></dt>
+<dd>No bond coefficients have been assigned in the data file or via the
+bond_coeff command.</dd>
+<dt><em>Bond extent &gt; half of periodic box length</em></dt>
+<dd>This error was detected by the neigh_modify check yes setting.  It is
 an error because the bond atoms are so far apart it is ambiguous how
-it should be defined. 
-
-<DT><I>Bond potential must be defined for SHAKE</I> 
-
-<DD>Cannot use fix shake unless bond potential is defined. 
-
-<DT><I>Bond style hybrid cannot have hybrid as an argument</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Bond style hybrid cannot have none as an argument</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Bond style hybrid cannot use same bond style twice</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Bond style quartic cannot be used with 3,4-body interactions</I> 
-
-<DD>No angle, dihedral, or improper styles can be defined when using
-bond style quartic. 
-
-<DT><I>Bond style quartic cannot be used with atom style template</I> 
-
-<DD>This bond style can change the bond topology which is not
-allowed with this atom style. 
-
-<DT><I>Bond style quartic requires special_bonds = 1,1,1</I> 
-
-<DD>This is a restriction of the current bond quartic implementation. 
-
-<DT><I>Bond table parameters did not set N</I> 
-
-<DD>List of bond table parameters must include N setting. 
-
-<DT><I>Bond table values are not increasing</I> 
-
-<DD>The values in the tabulated file must be monotonically increasing. 
-
-<DT><I>BondAngle coeff for hybrid angle has invalid format</I> 
-
-<DD>No "ba" field should appear in data file entry. 
-
-<DT><I>BondBond coeff for hybrid angle has invalid format</I> 
-
-<DD>No "bb" field should appear in data file entry. 
-
-<DT><I>Bond_coeff command before bond_style is defined</I> 
-
-<DD>Coefficients cannot be set in the data file or via the bond_coeff
-command until an bond_style has been assigned. 
-
-<DT><I>Bond_coeff command before simulation box is defined</I> 
-
-<DD>The bond_coeff command cannot be used before a read_data,
-read_restart, or create_box command. 
-
-<DT><I>Bond_coeff command when no bonds allowed</I> 
-
-<DD>The chosen atom style does not allow for bonds to be defined. 
-
-<DT><I>Bond_style command when no bonds allowed</I> 
-
-<DD>The chosen atom style does not allow for bonds to be defined. 
-
-<DT><I>Bonds assigned incorrectly</I> 
-
-<DD>Bonds read in from the data file were not assigned correctly to atoms.
-This means there is something invalid about the topology definitions. 
-
-<DT><I>Bonds defined but no bond types</I> 
-
-<DD>The data file header lists bonds but no bond types. 
-
-<DT><I>Both restart files must use % or neither</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Both restart files must use MPI-IO or neither</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Both sides of boundary must be periodic</I> 
-
-<DD>Cannot specify a boundary as periodic only on the lo or hi side.  Must
-be periodic on both sides. 
-
-<DT><I>Boundary command after simulation box is defined</I> 
-
-<DD>The boundary command cannot be used after a read_data, read_restart,
-or create_box command. 
-
-<DT><I>Box bounds are invalid</I> 
-
-<DD>The box boundaries specified in the read_data file are invalid.  The
-lo value must be less than the hi value for all 3 dimensions. 
-
-<DT><I>Box command after simulation box is defined</I> 
-
-<DD>The box command cannot be used after a read_data, read_restart, or
-create_box command. 
-
-<DT><I>CPU neighbor lists must be used for ellipsoid/sphere mix.</I> 
-
-<DD>When using Gay-Berne or RE-squared pair styles with both ellipsoidal and
-spherical particles, the neighbor list must be built on the CPU 
-
-<DT><I>Can not specify Pxy/Pxz/Pyz in fix box/relax with non-triclinic box</I> 
-
-<DD>Only triclinic boxes can be used with off-diagonal pressure components.
-See the region prism command for details. 
-
-<DT><I>Can not specify Pxy/Pxz/Pyz in fix nvt/npt/nph with non-triclinic box</I> 
-
-<DD>Only triclinic boxes can be used with off-diagonal pressure components.
-See the region prism command for details. 
-
-<DT><I>Can only use -plog with multiple partitions</I> 
-
-<DD>Self-explanatory.  See doc page discussion of command-line switches. 
-
-<DT><I>Can only use -pscreen with multiple partitions</I> 
-
-<DD>Self-explanatory.  See doc page discussion of command-line switches. 
-
-<DT><I>Can only use NEB with 1-processor replicas</I> 
-
-<DD>This is current restriction for NEB as implemented in LAMMPS. 
-
-<DT><I>Can only use TAD with 1-processor replicas for NEB</I> 
-
-<DD>This is current restriction for NEB as implemented in LAMMPS. 
-
-<DT><I>Cannot (yet) do analytic differentiation with pppm/gpu</I> 
-
-<DD>This is a current restriction of this command. 
-
-<DT><I>Cannot (yet) use 'electron' units with dipoles</I> 
-
-<DD>This feature is not yet supported. 
-
-<DT><I>Cannot (yet) use Ewald with triclinic box and slab correction</I> 
-
-<DD>This feature is not yet supported. 
-
-<DT><I>Cannot (yet) use K-space slab correction with compute group/group for triclinic systems</I> 
-
-<DD>This option is not yet supported. 
-
-<DT><I>Cannot (yet) use MSM with 2d simulation</I> 
-
-<DD>This feature is not yet supported. 
-
-<DT><I>Cannot (yet) use PPPM with triclinic box and TIP4P</I> 
-
-<DD>This feature is not yet supported. 
-
-<DT><I>Cannot (yet) use PPPM with triclinic box and kspace_modify diff ad</I> 
-
-<DD>This feature is not yet supported. 
-
-<DT><I>Cannot (yet) use PPPM with triclinic box and slab correction</I> 
-
-<DD>This feature is not yet supported. 
-
-<DT><I>Cannot (yet) use kspace slab correction with long-range dipoles and non-neutral systems or per-atom energy</I> 
-
-<DD>This feature is not yet supported. 
-
-<DT><I>Cannot (yet) use kspace_modify diff ad with compute group/group</I> 
-
-<DD>This option is not yet supported. 
-
-<DT><I>Cannot (yet) use kspace_style pppm/stagger with triclinic systems</I> 
-
-<DD>This feature is not yet supported. 
-
-<DT><I>Cannot (yet) use molecular templates with Kokkos</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot (yet) use single precision with MSM (remove -DFFT_SINGLE from Makefile and recompile)</I> 
-
-<DD>Single precision cannot be used with MSM. 
-
-<DT><I>Cannot add atoms to fix move variable</I> 
-
-<DD>Atoms can not be added afterwards to this fix option. 
-
-<DT><I>Cannot append atoms to a triclinic box</I> 
-
-<DD>The simulation box must be defined with edges alligned with the
-Cartesian axes. 
-
-<DT><I>Cannot balance in z dimension for 2d simulation</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot change box ortho/triclinic with certain fixes defined</I> 
-
-<DD>This is because those fixes store the shape of the box.  You need to
+it should be defined.</dd>
+<dt><em>Bond potential must be defined for SHAKE</em></dt>
+<dd>Cannot use fix shake unless bond potential is defined.</dd>
+<dt><em>Bond style hybrid cannot have hybrid as an argument</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Bond style hybrid cannot have none as an argument</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Bond style hybrid cannot use same bond style twice</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Bond style quartic cannot be used with 3,4-body interactions</em></dt>
+<dd>No angle, dihedral, or improper styles can be defined when using
+bond style quartic.</dd>
+<dt><em>Bond style quartic cannot be used with atom style template</em></dt>
+<dd>This bond style can change the bond topology which is not
+allowed with this atom style.</dd>
+<dt><em>Bond style quartic requires special_bonds = 1,1,1</em></dt>
+<dd>This is a restriction of the current bond quartic implementation.</dd>
+<dt><em>Bond table parameters did not set N</em></dt>
+<dd>List of bond table parameters must include N setting.</dd>
+<dt><em>Bond table values are not increasing</em></dt>
+<dd>The values in the tabulated file must be monotonically increasing.</dd>
+<dt><em>BondAngle coeff for hybrid angle has invalid format</em></dt>
+<dd>No &#8220;ba&#8221; field should appear in data file entry.</dd>
+<dt><em>BondBond coeff for hybrid angle has invalid format</em></dt>
+<dd>No &#8220;bb&#8221; field should appear in data file entry.</dd>
+<dt><em>Bond_coeff command before bond_style is defined</em></dt>
+<dd>Coefficients cannot be set in the data file or via the bond_coeff
+command until an bond_style has been assigned.</dd>
+<dt><em>Bond_coeff command before simulation box is defined</em></dt>
+<dd>The bond_coeff command cannot be used before a read_data,
+read_restart, or create_box command.</dd>
+<dt><em>Bond_coeff command when no bonds allowed</em></dt>
+<dd>The chosen atom style does not allow for bonds to be defined.</dd>
+<dt><em>Bond_style command when no bonds allowed</em></dt>
+<dd>The chosen atom style does not allow for bonds to be defined.</dd>
+<dt><em>Bonds assigned incorrectly</em></dt>
+<dd>Bonds read in from the data file were not assigned correctly to atoms.
+This means there is something invalid about the topology definitions.</dd>
+<dt><em>Bonds defined but no bond types</em></dt>
+<dd>The data file header lists bonds but no bond types.</dd>
+<dt><em>Both restart files must use % or neither</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Both restart files must use MPI-IO or neither</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Both sides of boundary must be periodic</em></dt>
+<dd>Cannot specify a boundary as periodic only on the lo or hi side.  Must
+be periodic on both sides.</dd>
+<dt><em>Boundary command after simulation box is defined</em></dt>
+<dd>The boundary command cannot be used after a read_data, read_restart,
+or create_box command.</dd>
+<dt><em>Box bounds are invalid</em></dt>
+<dd>The box boundaries specified in the read_data file are invalid.  The
+lo value must be less than the hi value for all 3 dimensions.</dd>
+<dt><em>Box command after simulation box is defined</em></dt>
+<dd>The box command cannot be used after a read_data, read_restart, or
+create_box command.</dd>
+<dt><em>CPU neighbor lists must be used for ellipsoid/sphere mix.</em></dt>
+<dd>When using Gay-Berne or RE-squared pair styles with both ellipsoidal and
+spherical particles, the neighbor list must be built on the CPU</dd>
+<dt><em>Can not specify Pxy/Pxz/Pyz in fix box/relax with non-triclinic box</em></dt>
+<dd>Only triclinic boxes can be used with off-diagonal pressure components.
+See the region prism command for details.</dd>
+<dt><em>Can not specify Pxy/Pxz/Pyz in fix nvt/npt/nph with non-triclinic box</em></dt>
+<dd>Only triclinic boxes can be used with off-diagonal pressure components.
+See the region prism command for details.</dd>
+<dt><em>Can only use -plog with multiple partitions</em></dt>
+<dd>Self-explanatory.  See doc page discussion of command-line switches.</dd>
+<dt><em>Can only use -pscreen with multiple partitions</em></dt>
+<dd>Self-explanatory.  See doc page discussion of command-line switches.</dd>
+<dt><em>Can only use NEB with 1-processor replicas</em></dt>
+<dd>This is current restriction for NEB as implemented in LAMMPS.</dd>
+<dt><em>Can only use TAD with 1-processor replicas for NEB</em></dt>
+<dd>This is current restriction for NEB as implemented in LAMMPS.</dd>
+<dt><em>Cannot (yet) do analytic differentiation with pppm/gpu</em></dt>
+<dd>This is a current restriction of this command.</dd>
+<dt><em>Cannot (yet) use &#8216;electron&#8217; units with dipoles</em></dt>
+<dd>This feature is not yet supported.</dd>
+<dt><em>Cannot (yet) use Ewald with triclinic box and slab correction</em></dt>
+<dd>This feature is not yet supported.</dd>
+<dt><em>Cannot (yet) use K-space slab correction with compute group/group for triclinic systems</em></dt>
+<dd>This option is not yet supported.</dd>
+<dt><em>Cannot (yet) use MSM with 2d simulation</em></dt>
+<dd>This feature is not yet supported.</dd>
+<dt><em>Cannot (yet) use PPPM with triclinic box and TIP4P</em></dt>
+<dd>This feature is not yet supported.</dd>
+<dt><em>Cannot (yet) use PPPM with triclinic box and kspace_modify diff ad</em></dt>
+<dd>This feature is not yet supported.</dd>
+<dt><em>Cannot (yet) use PPPM with triclinic box and slab correction</em></dt>
+<dd>This feature is not yet supported.</dd>
+<dt><em>Cannot (yet) use kspace slab correction with long-range dipoles and non-neutral systems or per-atom energy</em></dt>
+<dd>This feature is not yet supported.</dd>
+<dt><em>Cannot (yet) use kspace_modify diff ad with compute group/group</em></dt>
+<dd>This option is not yet supported.</dd>
+<dt><em>Cannot (yet) use kspace_style pppm/stagger with triclinic systems</em></dt>
+<dd>This feature is not yet supported.</dd>
+<dt><em>Cannot (yet) use molecular templates with Kokkos</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot (yet) use single precision with MSM (remove -DFFT_SINGLE from Makefile and recompile)</em></dt>
+<dd>Single precision cannot be used with MSM.</dd>
+<dt><em>Cannot add atoms to fix move variable</em></dt>
+<dd>Atoms can not be added afterwards to this fix option.</dd>
+<dt><em>Cannot append atoms to a triclinic box</em></dt>
+<dd>The simulation box must be defined with edges alligned with the
+Cartesian axes.</dd>
+<dt><em>Cannot balance in z dimension for 2d simulation</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot change box ortho/triclinic with certain fixes defined</em></dt>
+<dd>This is because those fixes store the shape of the box.  You need to
 use unfix to discard the fix, change the box, then redefine a new
-fix. 
-
-<DT><I>Cannot change box ortho/triclinic with dumps defined</I> 
-
-<DD>This is because some dumps store the shape of the box.  You need to
+fix.</dd>
+<dt><em>Cannot change box ortho/triclinic with dumps defined</em></dt>
+<dd>This is because some dumps store the shape of the box.  You need to
 use undump to discard the dump, change the box, then redefine a new
-dump. 
-
-<DT><I>Cannot change box tilt factors for orthogonal box</I> 
-
-<DD>Cannot use tilt factors unless the simulation box is non-orthogonal. 
-
-<DT><I>Cannot change box to orthogonal when tilt is non-zero</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot change box z boundary to nonperiodic for a 2d simulation</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot change dump_modify every for dump dcd</I> 
-
-<DD>The frequency of writing dump dcd snapshots cannot be changed. 
-
-<DT><I>Cannot change dump_modify every for dump xtc</I> 
-
-<DD>The frequency of writing dump xtc snapshots cannot be changed. 
-
-<DT><I>Cannot change timestep once fix srd is setup</I> 
-
-<DD>This is because various SRD properties depend on the timestep
-size. 
-
-<DT><I>Cannot change timestep with fix pour</I> 
-
-<DD>This is because fix pour pre-computes the time delay for particles to
-fall out of the insertion volume due to gravity. 
-
-<DT><I>Cannot change to comm_style brick from tiled layout</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot change_box after reading restart file with per-atom info</I> 
-
-<DD>This is because the restart file info cannot be migrated with the
+dump.</dd>
+<dt><em>Cannot change box tilt factors for orthogonal box</em></dt>
+<dd>Cannot use tilt factors unless the simulation box is non-orthogonal.</dd>
+<dt><em>Cannot change box to orthogonal when tilt is non-zero</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot change box z boundary to nonperiodic for a 2d simulation</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot change dump_modify every for dump dcd</em></dt>
+<dd>The frequency of writing dump dcd snapshots cannot be changed.</dd>
+<dt><em>Cannot change dump_modify every for dump xtc</em></dt>
+<dd>The frequency of writing dump xtc snapshots cannot be changed.</dd>
+<dt><em>Cannot change timestep once fix srd is setup</em></dt>
+<dd>This is because various SRD properties depend on the timestep
+size.</dd>
+<dt><em>Cannot change timestep with fix pour</em></dt>
+<dd>This is because fix pour pre-computes the time delay for particles to
+fall out of the insertion volume due to gravity.</dd>
+<dt><em>Cannot change to comm_style brick from tiled layout</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot change_box after reading restart file with per-atom info</em></dt>
+<dd>This is because the restart file info cannot be migrated with the
 atoms.  You can get around this by performing a 0-timestep run which
-will assign the restart file info to actual atoms. 
-
-<DT><I>Cannot change_box in xz or yz for 2d simulation</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot change_box in z dimension for 2d simulation</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot clear group all</I> 
-
-<DD>This operation is not allowed. 
-
-<DT><I>Cannot close restart file - MPI error: %s</I> 
-
-<DD>This error was generated by MPI when reading/writing an MPI-IO restart
-file. 
-
-<DT><I>Cannot compute initial g_ewald_disp</I> 
-
-<DD>LAMMPS failed to compute an initial guess for the PPPM_disp g_ewald_6
+will assign the restart file info to actual atoms.</dd>
+<dt><em>Cannot change_box in xz or yz for 2d simulation</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot change_box in z dimension for 2d simulation</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot clear group all</em></dt>
+<dd>This operation is not allowed.</dd>
+<dt><em>Cannot close restart file - MPI error: %s</em></dt>
+<dd>This error was generated by MPI when reading/writing an MPI-IO restart
+file.</dd>
+<dt><em>Cannot compute initial g_ewald_disp</em></dt>
+<dd>LAMMPS failed to compute an initial guess for the PPPM_disp g_ewald_6
 factor that partitions the computation between real space and k-space
-for Disptersion interactions. 
-
-<DT><I>Cannot create an atom map unless atoms have IDs</I> 
-
-<DD>The simulation requires a mapping from global atom IDs to local atoms,
-but the atoms that have been defined have no IDs. 
-
-<DT><I>Cannot create atoms with undefined lattice</I> 
-
-<DD>Must use the lattice command before using the create_atoms
-command. 
-
-<DT><I>Cannot create/grow a vector/array of pointers for %s</I> 
-
-<DD>LAMMPS code is making an illegal call to the templated memory
-allocaters, to create a vector or array of pointers. 
-
-<DT><I>Cannot create_atoms after reading restart file with per-atom info</I> 
-
-<DD>The per-atom info was stored to be used when by a fix that you may
+for Disptersion interactions.</dd>
+<dt><em>Cannot create an atom map unless atoms have IDs</em></dt>
+<dd>The simulation requires a mapping from global atom IDs to local atoms,
+but the atoms that have been defined have no IDs.</dd>
+<dt><em>Cannot create atoms with undefined lattice</em></dt>
+<dd>Must use the lattice command before using the create_atoms
+command.</dd>
+<dt><em>Cannot create/grow a vector/array of pointers for %s</em></dt>
+<dd>LAMMPS code is making an illegal call to the templated memory
+allocaters, to create a vector or array of pointers.</dd>
+<dt><em>Cannot create_atoms after reading restart file with per-atom info</em></dt>
+<dd>The per-atom info was stored to be used when by a fix that you may
 re-define.  If you add atoms before re-defining the fix, then there
-will not be a correct amount of per-atom info. 
-
-<DT><I>Cannot create_box after simulation box is defined</I> 
-
-<DD>A simulation box can only be defined once. 
-
-<DT><I>Cannot currently use pair reax with pair hybrid</I> 
-
-<DD>This is not yet supported. 
-
-<DT><I>Cannot currently use pppm/gpu with fix balance.</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot delete group all</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot delete group currently used by a compute</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot delete group currently used by a dump</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot delete group currently used by a fix</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot delete group currently used by atom_modify first</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot delete_atoms bond yes for non-molecular systems</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot delete_atoms mol yes for non-molecular systems</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot displace_atoms after reading restart file with per-atom info</I> 
-
-<DD>This is because the restart file info cannot be migrated with the
+will not be a correct amount of per-atom info.</dd>
+<dt><em>Cannot create_box after simulation box is defined</em></dt>
+<dd>A simulation box can only be defined once.</dd>
+<dt><em>Cannot currently use pair reax with pair hybrid</em></dt>
+<dd>This is not yet supported.</dd>
+<dt><em>Cannot currently use pppm/gpu with fix balance.</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot delete group all</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot delete group currently used by a compute</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot delete group currently used by a dump</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot delete group currently used by a fix</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot delete group currently used by atom_modify first</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot delete_atoms bond yes for non-molecular systems</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot delete_atoms mol yes for non-molecular systems</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot displace_atoms after reading restart file with per-atom info</em></dt>
+<dd>This is because the restart file info cannot be migrated with the
 atoms.  You can get around this by performing a 0-timestep run which
-will assign the restart file info to actual atoms. 
-
-<DT><I>Cannot do GCMC on atoms in atom_modify first group</I> 
-
-<DD>This is a restriction due to the way atoms are organized in a list to
-enable the atom_modify first command. 
-
-<DT><I>Cannot do atom/swap on atoms in atom_modify first group</I> 
-
-<DD>This is a restriction due to the way atoms are organized in a list to
-enable the atom_modify first command. 
-
-<DT><I>Cannot dump sort on atom IDs with no atom IDs defined</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot dump sort when multiple dump files are written</I> 
-
-<DD>In this mode, each processor dumps its atoms to a file, so
-no sorting is allowed. 
-
-<DT><I>Cannot embed Python when also extending Python with LAMMPS</I> 
-
-<DD>When running LAMMPS via Python through the LAMMPS library interface
-you cannot also user the input script python command. 
-
-<DT><I>Cannot evaporate atoms in atom_modify first group</I> 
-
-<DD>This is a restriction due to the way atoms are organized in
-a list to enable the atom_modify first command. 
-
-<DT><I>Cannot find create_bonds group ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot find delete_bonds group ID</I> 
-
-<DD>Group ID used in the delete_bonds command does not exist. 
-
-<DT><I>Cannot find specified group ID for core particles</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot find specified group ID for shell particles</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot have both pair_modify shift and tail set to yes</I> 
-
-<DD>These 2 options are contradictory. 
-
-<DT><I>Cannot intersect groups using a dynamic group</I> 
-
-<DD>This operation is not allowed. 
-
-<DT><I>Cannot mix molecular and molecule template atom styles</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot open -reorder file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot open ADP potential file %s</I> 
-
-<DD>The specified ADP potential file cannot be opened.  Check that the
-path and name are correct. 
-
-<DT><I>Cannot open AIREBO potential file %s</I> 
-
-<DD>The specified AIREBO potential file cannot be opened.  Check that the
-path and name are correct. 
-
-<DT><I>Cannot open BOP potential file %s</I> 
-
-<DD>The specified BOP potential file cannot be opened.  Check that the
-path and name are correct. 
-
-<DT><I>Cannot open COMB potential file %s</I> 
-
-<DD>The specified COMB potential file cannot be opened.  Check that the
-path and name are correct. 
-
-<DT><I>Cannot open COMB3 lib.comb3 file</I> 
-
-<DD>The COMB3 library file cannot be opened.  Check that the path and name
-are correct. 
-
-<DT><I>Cannot open COMB3 potential file %s</I> 
-
-<DD>The specified COMB3 potential file cannot be opened.  Check that the
-path and name are correct. 
-
-<DT><I>Cannot open EAM potential file %s</I> 
-
-<DD>The specified EAM potential file cannot be opened.  Check that the
-path and name are correct. 
-
-<DT><I>Cannot open EIM potential file %s</I> 
-
-<DD>The specified EIM potential file cannot be opened.  Check that the
-path and name are correct. 
-
-<DT><I>Cannot open LCBOP potential file %s</I> 
-
-<DD>The specified LCBOP potential file cannot be opened.  Check that the
-path and name are correct. 
-
-<DT><I>Cannot open MEAM potential file %s</I> 
-
-<DD>The specified MEAM potential file cannot be opened.  Check that the
-path and name are correct. 
-
-<DT><I>Cannot open SNAP coefficient file %s</I> 
-
-<DD>The specified SNAP coefficient file cannot be opened.  Check that the
-path and name are correct. 
-
-<DT><I>Cannot open SNAP parameter file %s</I> 
-
-<DD>The specified SNAP parameter file cannot be opened.  Check that the
-path and name are correct. 
-
-<DT><I>Cannot open Stillinger-Weber potential file %s</I> 
-
-<DD>The specified SW potential file cannot be opened.  Check that the path
-and name are correct. 
-
-<DT><I>Cannot open Tersoff potential file %s</I> 
-
-<DD>The specified potential file cannot be opened.  Check that the path
-and name are correct. 
-
-<DT><I>Cannot open balance output file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot open coul/streitz potential file %s</I> 
-
-<DD>The specified coul/streitz potential file cannot be opened.  Check
-that the path and name are correct. 
-
-<DT><I>Cannot open custom file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot open data file %s</I> 
-
-<DD>The specified file cannot be opened.  Check that the path and name are
-correct. 
-
-<DT><I>Cannot open dir to search for restart file</I> 
-
-<DD>Using a "*" in the name of the restart file will open the current
-directory to search for matching file names. 
-
-<DT><I>Cannot open dump file</I> 
-
-<DD>The output file for the dump command cannot be opened.  Check that the
-path and name are correct. 
-
-<DT><I>Cannot open dump file %s</I> 
-
-<DD>The output file for the dump command cannot be opened.  Check that the
-path and name are correct. 
-
-<DT><I>Cannot open file %s</I> 
-
-<DD>The specified file cannot be opened.  Check that the path and name are
+will assign the restart file info to actual atoms.</dd>
+<dt><em>Cannot do GCMC on atoms in atom_modify first group</em></dt>
+<dd>This is a restriction due to the way atoms are organized in a list to
+enable the atom_modify first command.</dd>
+<dt><em>Cannot do atom/swap on atoms in atom_modify first group</em></dt>
+<dd>This is a restriction due to the way atoms are organized in a list to
+enable the atom_modify first command.</dd>
+<dt><em>Cannot dump sort on atom IDs with no atom IDs defined</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot dump sort when multiple dump files are written</em></dt>
+<dd>In this mode, each processor dumps its atoms to a file, so
+no sorting is allowed.</dd>
+<dt><em>Cannot embed Python when also extending Python with LAMMPS</em></dt>
+<dd>When running LAMMPS via Python through the LAMMPS library interface
+you cannot also user the input script python command.</dd>
+<dt><em>Cannot evaporate atoms in atom_modify first group</em></dt>
+<dd>This is a restriction due to the way atoms are organized in
+a list to enable the atom_modify first command.</dd>
+<dt><em>Cannot find create_bonds group ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot find delete_bonds group ID</em></dt>
+<dd>Group ID used in the delete_bonds command does not exist.</dd>
+<dt><em>Cannot find specified group ID for core particles</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot find specified group ID for shell particles</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot have both pair_modify shift and tail set to yes</em></dt>
+<dd>These 2 options are contradictory.</dd>
+<dt><em>Cannot intersect groups using a dynamic group</em></dt>
+<dd>This operation is not allowed.</dd>
+<dt><em>Cannot mix molecular and molecule template atom styles</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot open -reorder file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot open ADP potential file %s</em></dt>
+<dd>The specified ADP potential file cannot be opened.  Check that the
+path and name are correct.</dd>
+<dt><em>Cannot open AIREBO potential file %s</em></dt>
+<dd>The specified AIREBO potential file cannot be opened.  Check that the
+path and name are correct.</dd>
+<dt><em>Cannot open BOP potential file %s</em></dt>
+<dd>The specified BOP potential file cannot be opened.  Check that the
+path and name are correct.</dd>
+<dt><em>Cannot open COMB potential file %s</em></dt>
+<dd>The specified COMB potential file cannot be opened.  Check that the
+path and name are correct.</dd>
+<dt><em>Cannot open COMB3 lib.comb3 file</em></dt>
+<dd>The COMB3 library file cannot be opened.  Check that the path and name
+are correct.</dd>
+<dt><em>Cannot open COMB3 potential file %s</em></dt>
+<dd>The specified COMB3 potential file cannot be opened.  Check that the
+path and name are correct.</dd>
+<dt><em>Cannot open EAM potential file %s</em></dt>
+<dd>The specified EAM potential file cannot be opened.  Check that the
+path and name are correct.</dd>
+<dt><em>Cannot open EIM potential file %s</em></dt>
+<dd>The specified EIM potential file cannot be opened.  Check that the
+path and name are correct.</dd>
+<dt><em>Cannot open LCBOP potential file %s</em></dt>
+<dd>The specified LCBOP potential file cannot be opened.  Check that the
+path and name are correct.</dd>
+<dt><em>Cannot open MEAM potential file %s</em></dt>
+<dd>The specified MEAM potential file cannot be opened.  Check that the
+path and name are correct.</dd>
+<dt><em>Cannot open SNAP coefficient file %s</em></dt>
+<dd>The specified SNAP coefficient file cannot be opened.  Check that the
+path and name are correct.</dd>
+<dt><em>Cannot open SNAP parameter file %s</em></dt>
+<dd>The specified SNAP parameter file cannot be opened.  Check that the
+path and name are correct.</dd>
+<dt><em>Cannot open Stillinger-Weber potential file %s</em></dt>
+<dd>The specified SW potential file cannot be opened.  Check that the path
+and name are correct.</dd>
+<dt><em>Cannot open Tersoff potential file %s</em></dt>
+<dd>The specified potential file cannot be opened.  Check that the path
+and name are correct.</dd>
+<dt><em>Cannot open balance output file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot open coul/streitz potential file %s</em></dt>
+<dd>The specified coul/streitz potential file cannot be opened.  Check
+that the path and name are correct.</dd>
+<dt><em>Cannot open custom file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot open data file %s</em></dt>
+<dd>The specified file cannot be opened.  Check that the path and name are
+correct.</dd>
+<dt><em>Cannot open dir to search for restart file</em></dt>
+<dd>Using a &#8220;*&#8221; in the name of the restart file will open the current
+directory to search for matching file names.</dd>
+<dt><em>Cannot open dump file</em></dt>
+<dd>The output file for the dump command cannot be opened.  Check that the
+path and name are correct.</dd>
+<dt><em>Cannot open dump file %s</em></dt>
+<dd>The output file for the dump command cannot be opened.  Check that the
+path and name are correct.</dd>
+<dt><em>Cannot open file %s</em></dt>
+<dd>The specified file cannot be opened.  Check that the path and name are
 correct. If the file is a compressed file, also check that the gzip
-executable can be found and run. 
-
-<DT><I>Cannot open file variable file %s</I> 
-
-<DD>The specified file cannot be opened.  Check that the path and name are
-correct. 
-
-<DT><I>Cannot open fix ave/chunk file %s</I> 
-
-<DD>The specified file cannot be opened.  Check that the path and name are
-correct. 
-
-<DT><I>Cannot open fix ave/correlate file %s</I> 
-
-<DD>The specified file cannot be opened.  Check that the path and name are
-correct. 
-
-<DT><I>Cannot open fix ave/histo file %s</I> 
-
-<DD>The specified file cannot be opened.  Check that the path and name are
-correct. 
-
-<DT><I>Cannot open fix ave/spatial file %s</I> 
-
-<DD>The specified file cannot be opened.  Check that the path and name are
-correct. 
-
-<DT><I>Cannot open fix ave/time file %s</I> 
-
-<DD>The specified file cannot be opened.  Check that the path and name are
-correct. 
-
-<DT><I>Cannot open fix balance output file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot open fix poems file %s</I> 
-
-<DD>The specified file cannot be opened.  Check that the path and name are
-correct. 
-
-<DT><I>Cannot open fix print file %s</I> 
-
-<DD>The output file generated by the fix print command cannot be opened 
-
-<DT><I>Cannot open fix qeq parameter file %s</I> 
-
-<DD>The specified file cannot be opened.  Check that the path and name are
-correct. 
-
-<DT><I>Cannot open fix qeq/comb file %s</I> 
-
-<DD>The output file for the fix qeq/combs command cannot be opened.
-Check that the path and name are correct. 
-
-<DT><I>Cannot open fix reax/bonds file %s</I> 
-
-<DD>The output file for the fix reax/bonds command cannot be opened.
-Check that the path and name are correct. 
-
-<DT><I>Cannot open fix rigid infile %s</I> 
-
-<DD>The specified file cannot be opened.  Check that the path and name are
-correct. 
-
-<DT><I>Cannot open fix rigid restart file %s</I> 
-
-<DD>The specified file cannot be opened.  Check that the path and name are
-correct. 
-
-<DT><I>Cannot open fix rigid/small infile %s</I> 
-
-<DD>The specified file cannot be opened.  Check that the path and name are
-correct. 
-
-<DT><I>Cannot open fix tmd file %s</I> 
-
-<DD>The output file for the fix tmd command cannot be opened.  Check that
-the path and name are correct. 
-
-<DT><I>Cannot open fix ttm file %s</I> 
-
-<DD>The output file for the fix ttm command cannot be opened.  Check that
-the path and name are correct. 
-
-<DT><I>Cannot open gzipped file</I> 
-
-<DD>LAMMPS was compiled without support for reading and writing gzipped
-files through a pipeline to the gzip program with -DLAMMPS_GZIP. 
-
-<DT><I>Cannot open input script %s</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot open log.cite file</I> 
-
-<DD>This file is created when you use some LAMMPS features, to indicate
+executable can be found and run.</dd>
+<dt><em>Cannot open file variable file %s</em></dt>
+<dd>The specified file cannot be opened.  Check that the path and name are
+correct.</dd>
+<dt><em>Cannot open fix ave/chunk file %s</em></dt>
+<dd>The specified file cannot be opened.  Check that the path and name are
+correct.</dd>
+<dt><em>Cannot open fix ave/correlate file %s</em></dt>
+<dd>The specified file cannot be opened.  Check that the path and name are
+correct.</dd>
+<dt><em>Cannot open fix ave/histo file %s</em></dt>
+<dd>The specified file cannot be opened.  Check that the path and name are
+correct.</dd>
+<dt><em>Cannot open fix ave/spatial file %s</em></dt>
+<dd>The specified file cannot be opened.  Check that the path and name are
+correct.</dd>
+<dt><em>Cannot open fix ave/time file %s</em></dt>
+<dd>The specified file cannot be opened.  Check that the path and name are
+correct.</dd>
+<dt><em>Cannot open fix balance output file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot open fix poems file %s</em></dt>
+<dd>The specified file cannot be opened.  Check that the path and name are
+correct.</dd>
+<dt><em>Cannot open fix print file %s</em></dt>
+<dd>The output file generated by the fix print command cannot be opened</dd>
+<dt><em>Cannot open fix qeq parameter file %s</em></dt>
+<dd>The specified file cannot be opened.  Check that the path and name are
+correct.</dd>
+<dt><em>Cannot open fix qeq/comb file %s</em></dt>
+<dd>The output file for the fix qeq/combs command cannot be opened.
+Check that the path and name are correct.</dd>
+<dt><em>Cannot open fix reax/bonds file %s</em></dt>
+<dd>The output file for the fix reax/bonds command cannot be opened.
+Check that the path and name are correct.</dd>
+<dt><em>Cannot open fix rigid infile %s</em></dt>
+<dd>The specified file cannot be opened.  Check that the path and name are
+correct.</dd>
+<dt><em>Cannot open fix rigid restart file %s</em></dt>
+<dd>The specified file cannot be opened.  Check that the path and name are
+correct.</dd>
+<dt><em>Cannot open fix rigid/small infile %s</em></dt>
+<dd>The specified file cannot be opened.  Check that the path and name are
+correct.</dd>
+<dt><em>Cannot open fix tmd file %s</em></dt>
+<dd>The output file for the fix tmd command cannot be opened.  Check that
+the path and name are correct.</dd>
+<dt><em>Cannot open fix ttm file %s</em></dt>
+<dd>The output file for the fix ttm command cannot be opened.  Check that
+the path and name are correct.</dd>
+<dt><em>Cannot open gzipped file</em></dt>
+<dd>LAMMPS was compiled without support for reading and writing gzipped
+files through a pipeline to the gzip program with -DLAMMPS_GZIP.</dd>
+<dt><em>Cannot open input script %s</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot open log.cite file</em></dt>
+<dd>This file is created when you use some LAMMPS features, to indicate
 what paper you should cite on behalf of those who implemented
 the feature.  Check that you have write priveleges into the directory
-you are running in. 
-
-<DT><I>Cannot open log.lammps for writing</I> 
-
-<DD>The default LAMMPS log file cannot be opened.  Check that the
-directory you are running in allows for files to be created. 
-
-<DT><I>Cannot open logfile</I> 
-
-<DD>The LAMMPS log file named in a command-line argument cannot be opened.
-Check that the path and name are correct. 
-
-<DT><I>Cannot open logfile %s</I> 
-
-<DD>The LAMMPS log file specified in the input script cannot be opened.
-Check that the path and name are correct. 
-
-<DT><I>Cannot open molecule file %s</I> 
-
-<DD>The specified file cannot be opened.  Check that the path and name are
-correct. 
-
-<DT><I>Cannot open nb3b/harmonic potential file %s</I> 
-
-<DD>The specified potential file cannot be opened.  Check that the path
-and name are correct. 
-
-<DT><I>Cannot open pair_write file</I> 
-
-<DD>The specified output file for pair energies and forces cannot be
-opened.  Check that the path and name are correct. 
-
-<DT><I>Cannot open print file %s</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot open processors output file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot open restart file %s</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot open restart file for reading - MPI error: %s</I> 
-
-<DD>This error was generated by MPI when reading/writing an MPI-IO restart
-file. 
-
-<DT><I>Cannot open restart file for writing - MPI error: %s</I> 
-
-<DD>This error was generated by MPI when reading/writing an MPI-IO restart
-file. 
-
-<DT><I>Cannot open screen file</I> 
-
-<DD>The screen file specified as a command-line argument cannot be
+you are running in.</dd>
+<dt><em>Cannot open log.lammps for writing</em></dt>
+<dd>The default LAMMPS log file cannot be opened.  Check that the
+directory you are running in allows for files to be created.</dd>
+<dt><em>Cannot open logfile</em></dt>
+<dd>The LAMMPS log file named in a command-line argument cannot be opened.
+Check that the path and name are correct.</dd>
+<dt><em>Cannot open logfile %s</em></dt>
+<dd>The LAMMPS log file specified in the input script cannot be opened.
+Check that the path and name are correct.</dd>
+<dt><em>Cannot open molecule file %s</em></dt>
+<dd>The specified file cannot be opened.  Check that the path and name are
+correct.</dd>
+<dt><em>Cannot open nb3b/harmonic potential file %s</em></dt>
+<dd>The specified potential file cannot be opened.  Check that the path
+and name are correct.</dd>
+<dt><em>Cannot open pair_write file</em></dt>
+<dd>The specified output file for pair energies and forces cannot be
+opened.  Check that the path and name are correct.</dd>
+<dt><em>Cannot open print file %s</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot open processors output file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot open restart file %s</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot open restart file for reading - MPI error: %s</em></dt>
+<dd>This error was generated by MPI when reading/writing an MPI-IO restart
+file.</dd>
+<dt><em>Cannot open restart file for writing - MPI error: %s</em></dt>
+<dd>This error was generated by MPI when reading/writing an MPI-IO restart
+file.</dd>
+<dt><em>Cannot open screen file</em></dt>
+<dd>The screen file specified as a command-line argument cannot be
 opened.  Check that the directory you are running in allows for files
-to be created. 
-
-<DT><I>Cannot open universe log file</I> 
-
-<DD>For a multi-partition run, the master log file cannot be opened.
+to be created.</dd>
+<dt><em>Cannot open universe log file</em></dt>
+<dd>For a multi-partition run, the master log file cannot be opened.
 Check that the directory you are running in allows for files to be
-created. 
-
-<DT><I>Cannot open universe screen file</I> 
-
-<DD>For a multi-partition run, the master screen file cannot be opened.
+created.</dd>
+<dt><em>Cannot open universe screen file</em></dt>
+<dd>For a multi-partition run, the master screen file cannot be opened.
 Check that the directory you are running in allows for files to be
-created. 
-
-<DT><I>Cannot read from restart file - MPI error: %s</I> 
-
-<DD>This error was generated by MPI when reading/writing an MPI-IO restart
-file. 
-
-<DT><I>Cannot read_data add and merge</I> 
-
-<DD>These options are not yet supported. 
-
-<DT><I>Cannot read_data after simulation box is defined</I> 
-
-<DD>The read_data command cannot be used after a read_data,
-read_restart, or create_box command. 
-
-<DT><I>Cannot read_restart after simulation box is defined</I> 
-
-<DD>The read_restart command cannot be used after a read_data,
-read_restart, or create_box command. 
-
-<DT><I>Cannot redefine variable as a different style</I> 
-
-<DD>An equal-style variable can be re-defined but only if it was
-originally an equal-style variable. 
-
-<DT><I>Cannot replicate 2d simulation in z dimension</I> 
-
-<DD>The replicate command cannot replicate a 2d simulation in the z
-dimension. 
-
-<DT><I>Cannot replicate with fixes that store atom quantities</I> 
-
-<DD>Either fixes are defined that create and store atom-based vectors or a
+created.</dd>
+<dt><em>Cannot read from restart file - MPI error: %s</em></dt>
+<dd>This error was generated by MPI when reading/writing an MPI-IO restart
+file.</dd>
+<dt><em>Cannot read_data add and merge</em></dt>
+<dd>These options are not yet supported.</dd>
+<dt><em>Cannot read_data after simulation box is defined</em></dt>
+<dd>The read_data command cannot be used after a read_data,
+read_restart, or create_box command.</dd>
+<dt><em>Cannot read_restart after simulation box is defined</em></dt>
+<dd>The read_restart command cannot be used after a read_data,
+read_restart, or create_box command.</dd>
+<dt><em>Cannot redefine variable as a different style</em></dt>
+<dd>An equal-style variable can be re-defined but only if it was
+originally an equal-style variable.</dd>
+<dt><em>Cannot replicate 2d simulation in z dimension</em></dt>
+<dd>The replicate command cannot replicate a 2d simulation in the z
+dimension.</dd>
+<dt><em>Cannot replicate with fixes that store atom quantities</em></dt>
+<dd>Either fixes are defined that create and store atom-based vectors or a
 restart file was read which included atom-based vectors for fixes.
 The replicate command cannot duplicate that information for new atoms.
 You should use the replicate command before fixes are applied to the
-system. 
-
-<DT><I>Cannot reset timestep with a dynamic region defined</I> 
-
-<DD>Dynamic regions (see the region command) have a time dependence.
+system.</dd>
+<dt><em>Cannot reset timestep with a dynamic region defined</em></dt>
+<dd>Dynamic regions (see the region command) have a time dependence.
 Thus you cannot change the timestep when one or more of these
-are defined. 
-
-<DT><I>Cannot reset timestep with a time-dependent fix defined</I> 
-
-<DD>You cannot reset the timestep when a fix that keeps track of elapsed
-time is in place. 
-
-<DT><I>Cannot run 2d simulation with nonperiodic Z dimension</I> 
-
-<DD>Use the boundary command to make the z dimension periodic in order to
-run a 2d simulation. 
-
-<DT><I>Cannot set bond topology types for atom style template</I> 
-
-<DD>The bond, angle, etc types cannot be changed for this atom style since
-they are static settings in the molecule template files. 
-
-<DT><I>Cannot set both respa pair and inner/middle/outer</I> 
-
-<DD>In the rRESPA integrator, you must compute pairwise potentials either
-all together (pair), or in pieces (inner/middle/outer).  You can't do
-both. 
-
-<DT><I>Cannot set dump_modify flush for dump xtc</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot set mass for this atom style</I> 
-
-<DD>This atom style does not support mass settings for each atom type.
-Instead they are defined on a per-atom basis in the data file. 
-
-<DT><I>Cannot set meso_rho for this atom style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot set non-zero image flag for non-periodic dimension</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot set non-zero z velocity for 2d simulation</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot set quaternion for atom that has none</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot set respa middle without inner/outer</I> 
-
-<DD>In the rRESPA integrator, you must define both a inner and outer
-setting in order to use a middle setting. 
-
-<DT><I>Cannot set restart file size - MPI error: %s</I> 
-
-<DD>This error was generated by MPI when reading/writing an MPI-IO restart
-file. 
-
-<DT><I>Cannot set temperature for fix rigid/nph</I> 
-
-<DD>The temp keyword cannot be specified. 
-
-<DT><I>Cannot set theta for atom that is not a line</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot set this attribute for this atom style</I> 
-
-<DD>The attribute being set does not exist for the defined atom style. 
-
-<DT><I>Cannot set variable z velocity for 2d simulation</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot skew triclinic box in z for 2d simulation</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot subtract groups using a dynamic group</I> 
-
-<DD>This operation is not allowed. 
-
-<DT><I>Cannot union groups using a dynamic group</I> 
-
-<DD>This operation is not allowed. 
-
-<DT><I>Cannot use -cuda on and -kokkos on together</I> 
-
-<DD>This is not allowed since both packages can use GPUs. 
-
-<DT><I>Cannot use -cuda on without USER-CUDA installed</I> 
-
-<DD>The USER-CUDA package must be installed via "make yes-user-cuda"
-before LAMMPS is built. 
-
-<DT><I>Cannot use -kokkos on without KOKKOS installed</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use -reorder after -partition</I> 
-
-<DD>Self-explanatory.  See doc page discussion of command-line switches. 
-
-<DT><I>Cannot use Ewald with 2d simulation</I> 
-
-<DD>The kspace style ewald cannot be used in 2d simulations.  You can use
-2d Ewald in a 3d simulation; see the kspace_modify command. 
-
-<DT><I>Cannot use Ewald/disp solver on system with no charge, dipole, or LJ particles</I> 
-
-<DD>No atoms in system have a non-zero charge or dipole, or are LJ
+are defined.</dd>
+<dt><em>Cannot reset timestep with a time-dependent fix defined</em></dt>
+<dd>You cannot reset the timestep when a fix that keeps track of elapsed
+time is in place.</dd>
+<dt><em>Cannot run 2d simulation with nonperiodic Z dimension</em></dt>
+<dd>Use the boundary command to make the z dimension periodic in order to
+run a 2d simulation.</dd>
+<dt><em>Cannot set bond topology types for atom style template</em></dt>
+<dd>The bond, angle, etc types cannot be changed for this atom style since
+they are static settings in the molecule template files.</dd>
+<dt><em>Cannot set both respa pair and inner/middle/outer</em></dt>
+<dd>In the rRESPA integrator, you must compute pairwise potentials either
+all together (pair), or in pieces (inner/middle/outer).  You can&#8217;t do
+both.</dd>
+<dt><em>Cannot set dump_modify flush for dump xtc</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot set mass for this atom style</em></dt>
+<dd>This atom style does not support mass settings for each atom type.
+Instead they are defined on a per-atom basis in the data file.</dd>
+<dt><em>Cannot set meso_rho for this atom style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot set non-zero image flag for non-periodic dimension</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot set non-zero z velocity for 2d simulation</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot set quaternion for atom that has none</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot set respa middle without inner/outer</em></dt>
+<dd>In the rRESPA integrator, you must define both a inner and outer
+setting in order to use a middle setting.</dd>
+<dt><em>Cannot set restart file size - MPI error: %s</em></dt>
+<dd>This error was generated by MPI when reading/writing an MPI-IO restart
+file.</dd>
+<dt><em>Cannot set temperature for fix rigid/nph</em></dt>
+<dd>The temp keyword cannot be specified.</dd>
+<dt><em>Cannot set theta for atom that is not a line</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot set this attribute for this atom style</em></dt>
+<dd>The attribute being set does not exist for the defined atom style.</dd>
+<dt><em>Cannot set variable z velocity for 2d simulation</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot skew triclinic box in z for 2d simulation</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot subtract groups using a dynamic group</em></dt>
+<dd>This operation is not allowed.</dd>
+<dt><em>Cannot union groups using a dynamic group</em></dt>
+<dd>This operation is not allowed.</dd>
+<dt><em>Cannot use -cuda on and -kokkos on together</em></dt>
+<dd>This is not allowed since both packages can use GPUs.</dd>
+<dt><em>Cannot use -cuda on without USER-CUDA installed</em></dt>
+<dd>The USER-CUDA package must be installed via &#8220;make yes-user-cuda&#8221;
+before LAMMPS is built.</dd>
+<dt><em>Cannot use -kokkos on without KOKKOS installed</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use -reorder after -partition</em></dt>
+<dd>Self-explanatory.  See doc page discussion of command-line switches.</dd>
+<dt><em>Cannot use Ewald with 2d simulation</em></dt>
+<dd>The kspace style ewald cannot be used in 2d simulations.  You can use
+2d Ewald in a 3d simulation; see the kspace_modify command.</dd>
+<dt><em>Cannot use Ewald/disp solver on system with no charge, dipole, or LJ particles</em></dt>
+<dd>No atoms in system have a non-zero charge or dipole, or are LJ
 particles.  Change charges/dipoles or change options of the kspace
-solver/pair style. 
-
-<DT><I>Cannot use EwaldDisp with 2d simulation</I> 
-
-<DD>This is a current restriction of this command. 
-
-<DT><I>Cannot use GPU package with USER-CUDA package enabled</I> 
-
-<DD>You cannot use both the GPU and USER-CUDA packages
-together.  Use one or the other. 
-
-<DT><I>Cannot use Kokkos pair style with rRESPA inner/middle</I> 
-
-<DD>rRESPA inner/middle options are not yet supported by Kokkos. 
-
-<DT><I>Cannot use NEB unless atom map exists</I> 
-
-<DD>Use the atom_modify command to create an atom map. 
-
-<DT><I>Cannot use NEB with a single replica</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use NEB with atom_modify sort enabled</I> 
-
-<DD>This is current restriction for NEB implemented in LAMMPS. 
-
-<DT><I>Cannot use PPPM with 2d simulation</I> 
-
-<DD>The kspace style pppm cannot be used in 2d simulations.  You can use
-2d PPPM in a 3d simulation; see the kspace_modify command. 
-
-<DT><I>Cannot use PPPMDisp with 2d simulation</I> 
-
-<DD>The kspace style pppm/disp cannot be used in 2d simulations.  You can
-use 2d pppm/disp in a 3d simulation; see the kspace_modify command. 
-
-<DT><I>Cannot use PRD with a changing box</I> 
-
-<DD>The current box dimensions are not copied between replicas 
-
-<DT><I>Cannot use PRD with a time-dependent fix defined</I> 
-
-<DD>PRD alters the timestep in ways that will mess up these fixes. 
-
-<DT><I>Cannot use PRD with a time-dependent region defined</I> 
-
-<DD>PRD alters the timestep in ways that will mess up these regions. 
-
-<DT><I>Cannot use PRD with atom_modify sort enabled</I> 
-
-<DD>This is a current restriction of PRD.  You must turn off sorting,
-which is enabled by default, via the atom_modify command. 
-
-<DT><I>Cannot use PRD with multi-processor replicas unless atom map exists</I> 
-
-<DD>Use the atom_modify command to create an atom map. 
-
-<DT><I>Cannot use TAD unless atom map exists for NEB</I> 
-
-<DD>See atom_modify map command to set this. 
-
-<DT><I>Cannot use TAD with a single replica for NEB</I> 
-
-<DD>NEB requires multiple replicas. 
-
-<DT><I>Cannot use TAD with atom_modify sort enabled for NEB</I> 
-
-<DD>This is a current restriction of NEB. 
-
-<DT><I>Cannot use a damped dynamics min style with fix box/relax</I> 
-
-<DD>This is a current restriction in LAMMPS.  Use another minimizer
-style. 
-
-<DT><I>Cannot use a damped dynamics min style with per-atom DOF</I> 
-
-<DD>This is a current restriction in LAMMPS.  Use another minimizer
-style. 
-
-<DT><I>Cannot use append/atoms in periodic dimension</I> 
-
-<DD>The boundary style of the face where atoms are added can not be of
-type p (periodic). 
-
-<DT><I>Cannot use atomfile-style variable unless atom map exists</I> 
-
-<DD>Self-explanatory.  See the atom_modify command to create a map. 
-
-<DT><I>Cannot use both com and bias with compute temp/chunk</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use chosen neighbor list style with buck/kk</I> 
-
-<DD>That style is not supported by Kokkos. 
-
-<DT><I>Cannot use chosen neighbor list style with coul/cut/kk</I> 
-
-<DD>That style is not supported by Kokkos. 
-
-<DT><I>Cannot use chosen neighbor list style with coul/dsf/kk</I> 
-
-<DD>That style is not supported by Kokkos. 
-
-<DT><I>Cannot use chosen neighbor list style with coul/wolf/kk</I> 
-
-<DD>That style is not supported by Kokkos. 
-
-<DT><I>Cannot use chosen neighbor list style with lj/cut/coul/cut/kk</I> 
-
-<DD>That style is not supported by Kokkos. 
-
-<DT><I>Cannot use chosen neighbor list style with lj/cut/coul/long/kk</I> 
-
-<DD>That style is not supported by Kokkos. 
-
-<DT><I>Cannot use chosen neighbor list style with lj/cut/kk</I> 
-
-<DD>That style is not supported by Kokkos. 
-
-<DT><I>Cannot use chosen neighbor list style with pair eam/kk</I> 
-
-<DD>That style is not supported by Kokkos. 
-
-<DT><I>Cannot use compute chunk/atom bin z for 2d model</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use compute cluster/atom unless atoms have IDs</I> 
-
-<DD>Atom IDs are used to identify clusters. 
-
-<DT><I>Cannot use create_atoms rotate unless single style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use create_bonds unless atoms have IDs</I> 
-
-<DD>This command requires a mapping from global atom IDs to local atoms,
-but the atoms that have been defined have no IDs. 
-
-<DT><I>Cannot use create_bonds with non-molecular system</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use cwiggle in variable formula between runs</I> 
-
-<DD>This is a function of elapsed time. 
-
-<DT><I>Cannot use delete_atoms bond yes with atom_style template</I> 
-
-<DD>This is because the bonds for that atom style are hardwired in the
-molecule template. 
-
-<DT><I>Cannot use delete_atoms unless atoms have IDs</I> 
-
-<DD>Your atoms do not have IDs, so the delete_atoms command cannot be
-used. 
-
-<DT><I>Cannot use delete_bonds with non-molecular system</I> 
-
-<DD>Your choice of atom style does not have bonds. 
-
-<DT><I>Cannot use dump_modify fileper without % in dump file name</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use dump_modify nfile without % in dump file name</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use dynamic group with fix adapt atom</I> 
-
-<DD>This is not yet supported. 
-
-<DT><I>Cannot use fix TMD unless atom map exists</I> 
-
-<DD>Using this fix requires the ability to lookup an atom index, which is
+solver/pair style.</dd>
+<dt><em>Cannot use EwaldDisp with 2d simulation</em></dt>
+<dd>This is a current restriction of this command.</dd>
+<dt><em>Cannot use GPU package with USER-CUDA package enabled</em></dt>
+<dd>You cannot use both the GPU and USER-CUDA packages
+together.  Use one or the other.</dd>
+<dt><em>Cannot use Kokkos pair style with rRESPA inner/middle</em></dt>
+<dd>rRESPA inner/middle options are not yet supported by Kokkos.</dd>
+<dt><em>Cannot use NEB unless atom map exists</em></dt>
+<dd>Use the atom_modify command to create an atom map.</dd>
+<dt><em>Cannot use NEB with a single replica</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use NEB with atom_modify sort enabled</em></dt>
+<dd>This is current restriction for NEB implemented in LAMMPS.</dd>
+<dt><em>Cannot use PPPM with 2d simulation</em></dt>
+<dd>The kspace style pppm cannot be used in 2d simulations.  You can use
+2d PPPM in a 3d simulation; see the kspace_modify command.</dd>
+<dt><em>Cannot use PPPMDisp with 2d simulation</em></dt>
+<dd>The kspace style pppm/disp cannot be used in 2d simulations.  You can
+use 2d pppm/disp in a 3d simulation; see the kspace_modify command.</dd>
+<dt><em>Cannot use PRD with a changing box</em></dt>
+<dd>The current box dimensions are not copied between replicas</dd>
+<dt><em>Cannot use PRD with a time-dependent fix defined</em></dt>
+<dd>PRD alters the timestep in ways that will mess up these fixes.</dd>
+<dt><em>Cannot use PRD with a time-dependent region defined</em></dt>
+<dd>PRD alters the timestep in ways that will mess up these regions.</dd>
+<dt><em>Cannot use PRD with atom_modify sort enabled</em></dt>
+<dd>This is a current restriction of PRD.  You must turn off sorting,
+which is enabled by default, via the atom_modify command.</dd>
+<dt><em>Cannot use PRD with multi-processor replicas unless atom map exists</em></dt>
+<dd>Use the atom_modify command to create an atom map.</dd>
+<dt><em>Cannot use TAD unless atom map exists for NEB</em></dt>
+<dd>See atom_modify map command to set this.</dd>
+<dt><em>Cannot use TAD with a single replica for NEB</em></dt>
+<dd>NEB requires multiple replicas.</dd>
+<dt><em>Cannot use TAD with atom_modify sort enabled for NEB</em></dt>
+<dd>This is a current restriction of NEB.</dd>
+<dt><em>Cannot use a damped dynamics min style with fix box/relax</em></dt>
+<dd>This is a current restriction in LAMMPS.  Use another minimizer
+style.</dd>
+<dt><em>Cannot use a damped dynamics min style with per-atom DOF</em></dt>
+<dd>This is a current restriction in LAMMPS.  Use another minimizer
+style.</dd>
+<dt><em>Cannot use append/atoms in periodic dimension</em></dt>
+<dd>The boundary style of the face where atoms are added can not be of
+type p (periodic).</dd>
+<dt><em>Cannot use atomfile-style variable unless atom map exists</em></dt>
+<dd>Self-explanatory.  See the atom_modify command to create a map.</dd>
+<dt><em>Cannot use both com and bias with compute temp/chunk</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use chosen neighbor list style with buck/kk</em></dt>
+<dd>That style is not supported by Kokkos.</dd>
+<dt><em>Cannot use chosen neighbor list style with coul/cut/kk</em></dt>
+<dd>That style is not supported by Kokkos.</dd>
+<dt><em>Cannot use chosen neighbor list style with coul/dsf/kk</em></dt>
+<dd>That style is not supported by Kokkos.</dd>
+<dt><em>Cannot use chosen neighbor list style with coul/wolf/kk</em></dt>
+<dd>That style is not supported by Kokkos.</dd>
+<dt><em>Cannot use chosen neighbor list style with lj/cut/coul/cut/kk</em></dt>
+<dd>That style is not supported by Kokkos.</dd>
+<dt><em>Cannot use chosen neighbor list style with lj/cut/coul/long/kk</em></dt>
+<dd>That style is not supported by Kokkos.</dd>
+<dt><em>Cannot use chosen neighbor list style with lj/cut/kk</em></dt>
+<dd>That style is not supported by Kokkos.</dd>
+<dt><em>Cannot use chosen neighbor list style with pair eam/kk</em></dt>
+<dd>That style is not supported by Kokkos.</dd>
+<dt><em>Cannot use compute chunk/atom bin z for 2d model</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use compute cluster/atom unless atoms have IDs</em></dt>
+<dd>Atom IDs are used to identify clusters.</dd>
+<dt><em>Cannot use create_atoms rotate unless single style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use create_bonds unless atoms have IDs</em></dt>
+<dd>This command requires a mapping from global atom IDs to local atoms,
+but the atoms that have been defined have no IDs.</dd>
+<dt><em>Cannot use create_bonds with non-molecular system</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use cwiggle in variable formula between runs</em></dt>
+<dd>This is a function of elapsed time.</dd>
+<dt><em>Cannot use delete_atoms bond yes with atom_style template</em></dt>
+<dd>This is because the bonds for that atom style are hardwired in the
+molecule template.</dd>
+<dt><em>Cannot use delete_atoms unless atoms have IDs</em></dt>
+<dd>Your atoms do not have IDs, so the delete_atoms command cannot be
+used.</dd>
+<dt><em>Cannot use delete_bonds with non-molecular system</em></dt>
+<dd>Your choice of atom style does not have bonds.</dd>
+<dt><em>Cannot use dump_modify fileper without % in dump file name</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use dump_modify nfile without % in dump file name</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use dynamic group with fix adapt atom</em></dt>
+<dd>This is not yet supported.</dd>
+<dt><em>Cannot use fix TMD unless atom map exists</em></dt>
+<dd>Using this fix requires the ability to lookup an atom index, which is
 provided by an atom map.  An atom map does not exist (by default) for
 non-molecular problems.  Using the atom_modify map command will force
-an atom map to be created. 
-
-<DT><I>Cannot use fix ave/spatial z for 2 dimensional model</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use fix bond/break with non-molecular systems</I> 
-
-<DD>Only systems with bonds that can be changed can be used.  Atom_style
-template does not qualify. 
-
-<DT><I>Cannot use fix bond/create with non-molecular systems</I> 
-
-<DD>Only systems with bonds that can be changed can be used.  Atom_style
-template does not qualify. 
-
-<DT><I>Cannot use fix bond/swap with non-molecular systems</I> 
-
-<DD>Only systems with bonds that can be changed can be used.  Atom_style
-template does not qualify. 
-
-<DT><I>Cannot use fix box/relax on a 2nd non-periodic dimension</I> 
-
-<DD>When specifying an off-diagonal pressure component, the 2nd of the two
+an atom map to be created.</dd>
+<dt><em>Cannot use fix ave/spatial z for 2 dimensional model</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use fix bond/break with non-molecular systems</em></dt>
+<dd>Only systems with bonds that can be changed can be used.  Atom_style
+template does not qualify.</dd>
+<dt><em>Cannot use fix bond/create with non-molecular systems</em></dt>
+<dd>Only systems with bonds that can be changed can be used.  Atom_style
+template does not qualify.</dd>
+<dt><em>Cannot use fix bond/swap with non-molecular systems</em></dt>
+<dd>Only systems with bonds that can be changed can be used.  Atom_style
+template does not qualify.</dd>
+<dt><em>Cannot use fix box/relax on a 2nd non-periodic dimension</em></dt>
+<dd>When specifying an off-diagonal pressure component, the 2nd of the two
 dimensions must be periodic.  E.g. if the xy component is specified,
-then the y dimension must be periodic. 
-
-<DT><I>Cannot use fix box/relax on a non-periodic dimension</I> 
-
-<DD>When specifying a diagonal pressure component, the dimension must be
-periodic. 
-
-<DT><I>Cannot use fix box/relax with both relaxation and scaling on a tilt factor</I> 
-
-<DD>When specifying scaling on a tilt factor component, that component can not
+then the y dimension must be periodic.</dd>
+<dt><em>Cannot use fix box/relax on a non-periodic dimension</em></dt>
+<dd>When specifying a diagonal pressure component, the dimension must be
+periodic.</dd>
+<dt><em>Cannot use fix box/relax with both relaxation and scaling on a tilt factor</em></dt>
+<dd>When specifying scaling on a tilt factor component, that component can not
 also be controlled by the barostat. E.g. if scalexy yes is specified and
-also keyword tri or xy, this is wrong. 
-
-<DT><I>Cannot use fix box/relax with tilt factor scaling on a 2nd non-periodic dimension</I> 
-
-<DD>When specifying scaling on a tilt factor component, the 2nd of the two
+also keyword tri or xy, this is wrong.</dd>
+<dt><em>Cannot use fix box/relax with tilt factor scaling on a 2nd non-periodic dimension</em></dt>
+<dd>When specifying scaling on a tilt factor component, the 2nd of the two
 dimensions must be periodic.  E.g. if the xy component is specified,
-then the y dimension must be periodic. 
-
-<DT><I>Cannot use fix deform on a shrink-wrapped boundary</I> 
-
-<DD>The x, y, z options cannot be applied to shrink-wrapped
-dimensions. 
-
-<DT><I>Cannot use fix deform tilt on a shrink-wrapped 2nd dim</I> 
-
-<DD>This is because the shrink-wrapping will change the value
-of the strain implied by the tilt factor. 
-
-<DT><I>Cannot use fix deform trate on a box with zero tilt</I> 
-
-<DD>The trate style alters the current strain. 
-
-<DT><I>Cannot use fix deposit rigid and not molecule</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use fix deposit rigid and shake</I> 
-
-<DD>These two attributes are conflicting. 
-
-<DT><I>Cannot use fix deposit shake and not molecule</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use fix enforce2d with 3d simulation</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use fix gcmc in a 2d simulation</I> 
-
-<DD>Fix gcmc is set up to run in 3d only. No 2d simulations with fix gcmc
-are allowed. 
-
-<DT><I>Cannot use fix gcmc shake and not molecule</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use fix msst without per-type mass defined</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use fix npt and fix deform on same component of stress tensor</I> 
-
-<DD>This would be changing the same box dimension twice. 
-
-<DT><I>Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension</I> 
-
-<DD>When specifying an off-diagonal pressure component, the 2nd of the two
+then the y dimension must be periodic.</dd>
+<dt><em>Cannot use fix deform on a shrink-wrapped boundary</em></dt>
+<dd>The x, y, z options cannot be applied to shrink-wrapped
+dimensions.</dd>
+<dt><em>Cannot use fix deform tilt on a shrink-wrapped 2nd dim</em></dt>
+<dd>This is because the shrink-wrapping will change the value
+of the strain implied by the tilt factor.</dd>
+<dt><em>Cannot use fix deform trate on a box with zero tilt</em></dt>
+<dd>The trate style alters the current strain.</dd>
+<dt><em>Cannot use fix deposit rigid and not molecule</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use fix deposit rigid and shake</em></dt>
+<dd>These two attributes are conflicting.</dd>
+<dt><em>Cannot use fix deposit shake and not molecule</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use fix enforce2d with 3d simulation</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use fix gcmc in a 2d simulation</em></dt>
+<dd>Fix gcmc is set up to run in 3d only. No 2d simulations with fix gcmc
+are allowed.</dd>
+<dt><em>Cannot use fix gcmc shake and not molecule</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use fix msst without per-type mass defined</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use fix npt and fix deform on same component of stress tensor</em></dt>
+<dd>This would be changing the same box dimension twice.</dd>
+<dt><em>Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension</em></dt>
+<dd>When specifying an off-diagonal pressure component, the 2nd of the two
 dimensions must be periodic.  E.g. if the xy component is specified,
-then the y dimension must be periodic. 
-
-<DT><I>Cannot use fix nvt/npt/nph on a non-periodic dimension</I> 
-
-<DD>When specifying a diagonal pressure component, the dimension must be
-periodic. 
-
-<DT><I>Cannot use fix nvt/npt/nph with both xy dynamics and xy scaling</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use fix nvt/npt/nph with both xz dynamics and xz scaling</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use fix nvt/npt/nph with both yz dynamics and yz scaling</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use fix nvt/npt/nph with xy scaling when y is non-periodic dimension</I> 
-
-<DD>The 2nd dimension in the barostatted tilt factor must be periodic. 
-
-<DT><I>Cannot use fix nvt/npt/nph with xz scaling when z is non-periodic dimension</I> 
-
-<DD>The 2nd dimension in the barostatted tilt factor must be periodic. 
-
-<DT><I>Cannot use fix nvt/npt/nph with yz scaling when z is non-periodic dimension</I> 
-
-<DD>The 2nd dimension in the barostatted tilt factor must be periodic. 
-
-<DT><I>Cannot use fix pour rigid and not molecule</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use fix pour rigid and shake</I> 
-
-<DD>These two attributes are conflicting. 
-
-<DT><I>Cannot use fix pour shake and not molecule</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use fix pour with triclinic box</I> 
-
-<DD>This option is not yet supported. 
-
-<DT><I>Cannot use fix press/berendsen and fix deform on same component of stress tensor</I> 
-
-<DD>These commands both change the box size/shape, so you cannot use both
-together. 
-
-<DT><I>Cannot use fix press/berendsen on a non-periodic dimension</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use fix press/berendsen with triclinic box</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use fix reax/bonds without pair_style reax</I> 
-
-<DD>Self-explantory. 
-
-<DT><I>Cannot use fix rigid npt/nph and fix deform on same component of stress tensor</I> 
-
-<DD>This would be changing the same box dimension twice. 
-
-<DT><I>Cannot use fix rigid npt/nph on a non-periodic dimension</I> 
-
-<DD>When specifying a diagonal pressure component, the dimension must be
-periodic. 
-
-<DT><I>Cannot use fix rigid/small npt/nph on a non-periodic dimension</I> 
-
-<DD>When specifying a diagonal pressure component, the dimension must be
-periodic. 
-
-<DT><I>Cannot use fix shake with non-molecular system</I> 
-
-<DD>Your choice of atom style does not have bonds. 
-
-<DT><I>Cannot use fix ttm with 2d simulation</I> 
-
-<DD>This is a current restriction of this fix due to the grid it creates. 
-
-<DT><I>Cannot use fix ttm with triclinic box</I> 
-
-<DD>This is a current restriction of this fix due to the grid it creates. 
-
-<DT><I>Cannot use fix tune/kspace without a kspace style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use fix tune/kspace without a pair style</I> 
-
-<DD>This fix (tune/kspace) can only be used when a pair style has been specified. 
-
-<DT><I>Cannot use fix wall in periodic dimension</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use fix wall zlo/zhi for a 2d simulation</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use fix wall/reflect in periodic dimension</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use fix wall/reflect zlo/zhi for a 2d simulation</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use fix wall/srd in periodic dimension</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use fix wall/srd more than once</I> 
-
-<DD>Nor is their a need to since multiple walls can be specified
-in one command. 
-
-<DT><I>Cannot use fix wall/srd without fix srd</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use fix wall/srd zlo/zhi for a 2d simulation</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use fix_deposit unless atoms have IDs</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use fix_pour unless atoms have IDs</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use include command within an if command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use lines with fix srd unless overlap is set</I> 
-
-<DD>This is because line segements are connected to each other. 
-
-<DT><I>Cannot use multiple fix wall commands with pair brownian</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use multiple fix wall commands with pair lubricate</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use multiple fix wall commands with pair lubricate/poly</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use multiple fix wall commands with pair lubricateU</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use neigh_modify exclude with GPU neighbor builds</I> 
-
-<DD>This is a current limitation of the GPU implementation
-in LAMMPS. 
-
-<DT><I>Cannot use neighbor bins - box size << cutoff</I> 
-
-<DD>Too many neighbor bins will be created.  This typically happens when
+then the y dimension must be periodic.</dd>
+<dt><em>Cannot use fix nvt/npt/nph on a non-periodic dimension</em></dt>
+<dd>When specifying a diagonal pressure component, the dimension must be
+periodic.</dd>
+<dt><em>Cannot use fix nvt/npt/nph with both xy dynamics and xy scaling</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use fix nvt/npt/nph with both xz dynamics and xz scaling</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use fix nvt/npt/nph with both yz dynamics and yz scaling</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use fix nvt/npt/nph with xy scaling when y is non-periodic dimension</em></dt>
+<dd>The 2nd dimension in the barostatted tilt factor must be periodic.</dd>
+<dt><em>Cannot use fix nvt/npt/nph with xz scaling when z is non-periodic dimension</em></dt>
+<dd>The 2nd dimension in the barostatted tilt factor must be periodic.</dd>
+<dt><em>Cannot use fix nvt/npt/nph with yz scaling when z is non-periodic dimension</em></dt>
+<dd>The 2nd dimension in the barostatted tilt factor must be periodic.</dd>
+<dt><em>Cannot use fix pour rigid and not molecule</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use fix pour rigid and shake</em></dt>
+<dd>These two attributes are conflicting.</dd>
+<dt><em>Cannot use fix pour shake and not molecule</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use fix pour with triclinic box</em></dt>
+<dd>This option is not yet supported.</dd>
+<dt><em>Cannot use fix press/berendsen and fix deform on same component of stress tensor</em></dt>
+<dd>These commands both change the box size/shape, so you cannot use both
+together.</dd>
+<dt><em>Cannot use fix press/berendsen on a non-periodic dimension</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use fix press/berendsen with triclinic box</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use fix reax/bonds without pair_style reax</em></dt>
+<dd>Self-explantory.</dd>
+<dt><em>Cannot use fix rigid npt/nph and fix deform on same component of stress tensor</em></dt>
+<dd>This would be changing the same box dimension twice.</dd>
+<dt><em>Cannot use fix rigid npt/nph on a non-periodic dimension</em></dt>
+<dd>When specifying a diagonal pressure component, the dimension must be
+periodic.</dd>
+<dt><em>Cannot use fix rigid/small npt/nph on a non-periodic dimension</em></dt>
+<dd>When specifying a diagonal pressure component, the dimension must be
+periodic.</dd>
+<dt><em>Cannot use fix shake with non-molecular system</em></dt>
+<dd>Your choice of atom style does not have bonds.</dd>
+<dt><em>Cannot use fix ttm with 2d simulation</em></dt>
+<dd>This is a current restriction of this fix due to the grid it creates.</dd>
+<dt><em>Cannot use fix ttm with triclinic box</em></dt>
+<dd>This is a current restriction of this fix due to the grid it creates.</dd>
+<dt><em>Cannot use fix tune/kspace without a kspace style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use fix tune/kspace without a pair style</em></dt>
+<dd>This fix (tune/kspace) can only be used when a pair style has been specified.</dd>
+<dt><em>Cannot use fix wall in periodic dimension</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use fix wall zlo/zhi for a 2d simulation</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use fix wall/reflect in periodic dimension</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use fix wall/reflect zlo/zhi for a 2d simulation</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use fix wall/srd in periodic dimension</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use fix wall/srd more than once</em></dt>
+<dd>Nor is their a need to since multiple walls can be specified
+in one command.</dd>
+<dt><em>Cannot use fix wall/srd without fix srd</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use fix wall/srd zlo/zhi for a 2d simulation</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use fix_deposit unless atoms have IDs</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use fix_pour unless atoms have IDs</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use include command within an if command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use lines with fix srd unless overlap is set</em></dt>
+<dd>This is because line segements are connected to each other.</dd>
+<dt><em>Cannot use multiple fix wall commands with pair brownian</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use multiple fix wall commands with pair lubricate</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use multiple fix wall commands with pair lubricate/poly</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use multiple fix wall commands with pair lubricateU</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use neigh_modify exclude with GPU neighbor builds</em></dt>
+<dd>This is a current limitation of the GPU implementation
+in LAMMPS.</dd>
+<dt><em>Cannot use neighbor bins - box size &lt;&lt; cutoff</em></dt>
+<dd>Too many neighbor bins will be created.  This typically happens when
 the simulation box is very small in some dimension, compared to the
-neighbor cutoff.  Use the "nsq" style instead of "bin" style. 
-
-<DT><I>Cannot use newton pair with beck/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with born/coul/long/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with born/coul/wolf/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with born/gpu pair style</I> 
-
-<DD>Self-explantory. 
-
-<DT><I>Cannot use newton pair with buck/coul/cut/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with buck/coul/long/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with buck/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with colloid/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with coul/cut/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with coul/debye/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with coul/dsf/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with coul/long/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with dipole/cut/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with dpd/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with dpd/tstat/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with eam/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with gauss/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with gayberne/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with lj/charmm/coul/long/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with lj/class2/coul/long/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with lj/class2/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with lj/cut/coul/cut/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with lj/cut/coul/debye/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with lj/cut/coul/dsf/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with lj/cut/coul/long/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with lj/cut/coul/msm/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with lj/cut/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with lj/expand/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with lj/gromacs/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with lj96/cut/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with mie/cut/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with morse/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with resquared/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with soft/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with table/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with yukawa/colloid/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use newton pair with yukawa/gpu pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use non-zero forces in an energy minimization</I> 
-
-<DD>Fix setforce cannot be used in this manner.  Use fix addforce
-instead. 
-
-<DT><I>Cannot use non-zero z offset in read_data for 2d simulation</I> 
-
-<DD>The offset option is not yet supported. 
-
-<DT><I>Cannot use nonperiodic boundares with fix ttm</I> 
-
-<DD>This fix requires a fully periodic simulation box. 
-
-<DT><I>Cannot use nonperiodic boundaries with Ewald</I> 
-
-<DD>For kspace style ewald, all 3 dimensions must have periodic boundaries
+neighbor cutoff.  Use the &#8220;nsq&#8221; style instead of &#8220;bin&#8221; style.</dd>
+<dt><em>Cannot use newton pair with beck/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with born/coul/long/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with born/coul/wolf/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with born/gpu pair style</em></dt>
+<dd>Self-explantory.</dd>
+<dt><em>Cannot use newton pair with buck/coul/cut/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with buck/coul/long/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with buck/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with colloid/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with coul/cut/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with coul/debye/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with coul/dsf/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with coul/long/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with dipole/cut/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with dpd/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with dpd/tstat/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with eam/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with gauss/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with gayberne/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with lj/charmm/coul/long/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with lj/class2/coul/long/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with lj/class2/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with lj/cut/coul/cut/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with lj/cut/coul/debye/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with lj/cut/coul/dsf/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with lj/cut/coul/long/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with lj/cut/coul/msm/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with lj/cut/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with lj/expand/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with lj/gromacs/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with lj96/cut/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with mie/cut/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with morse/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with resquared/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with soft/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with table/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with yukawa/colloid/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use newton pair with yukawa/gpu pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use non-zero forces in an energy minimization</em></dt>
+<dd>Fix setforce cannot be used in this manner.  Use fix addforce
+instead.</dd>
+<dt><em>Cannot use non-zero z offset in read_data for 2d simulation</em></dt>
+<dd>The offset option is not yet supported.</dd>
+<dt><em>Cannot use nonperiodic boundares with fix ttm</em></dt>
+<dd>This fix requires a fully periodic simulation box.</dd>
+<dt><em>Cannot use nonperiodic boundaries with Ewald</em></dt>
+<dd>For kspace style ewald, all 3 dimensions must have periodic boundaries
 unless you use the kspace_modify command to define a 2d slab with a
-non-periodic z dimension. 
-
-<DT><I>Cannot use nonperiodic boundaries with EwaldDisp</I> 
-
-<DD>For kspace style ewald/disp, all 3 dimensions must have periodic
+non-periodic z dimension.</dd>
+<dt><em>Cannot use nonperiodic boundaries with EwaldDisp</em></dt>
+<dd>For kspace style ewald/disp, all 3 dimensions must have periodic
 boundaries unless you use the kspace_modify command to define a 2d
-slab with a non-periodic z dimension. 
-
-<DT><I>Cannot use nonperiodic boundaries with PPPM</I> 
-
-<DD>For kspace style pppm, all 3 dimensions must have periodic boundaries
+slab with a non-periodic z dimension.</dd>
+<dt><em>Cannot use nonperiodic boundaries with PPPM</em></dt>
+<dd>For kspace style pppm, all 3 dimensions must have periodic boundaries
 unless you use the kspace_modify command to define a 2d slab with a
-non-periodic z dimension. 
-
-<DT><I>Cannot use nonperiodic boundaries with PPPMDisp</I> 
-
-<DD>For kspace style pppm/disp, all 3 dimensions must have periodic
+non-periodic z dimension.</dd>
+<dt><em>Cannot use nonperiodic boundaries with PPPMDisp</em></dt>
+<dd>For kspace style pppm/disp, all 3 dimensions must have periodic
 boundaries unless you use the kspace_modify command to define a 2d
-slab with a non-periodic z dimension. 
-
-<DT><I>Cannot use order greater than 8 with pppm/gpu.</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use package gpu neigh yes with triclinic box</I> 
-
-<DD>This is a current restriction in LAMMPS. 
-
-<DT><I>Cannot use pair hybrid with GPU neighbor list builds</I> 
-
-<DD>Neighbor list builds must be done on the CPU for this pair style. 
-
-<DT><I>Cannot use pair tail corrections with 2d simulations</I> 
-
-<DD>The correction factors are only currently defined for 3d systems. 
-
-<DT><I>Cannot use processors part command without using partitions</I> 
-
-<DD>See the command-line -partition switch. 
-
-<DT><I>Cannot use ramp in variable formula between runs</I> 
-
-<DD>This is because the ramp() function is time dependent. 
-
-<DT><I>Cannot use region INF or EDGE when box does not exist</I> 
-
-<DD>Regions that extend to the box boundaries can only be used after the
-create_box command has been used. 
-
-<DT><I>Cannot use set atom with no atom IDs defined</I> 
-
-<DD>Atom IDs are not defined, so they cannot be used to identify an atom. 
-
-<DT><I>Cannot use set mol with no molecule IDs defined</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use swiggle in variable formula between runs</I> 
-
-<DD>This is a function of elapsed time. 
-
-<DT><I>Cannot use tris with fix srd unless overlap is set</I> 
-
-<DD>This is because triangles are connected to each other. 
-
-<DT><I>Cannot use variable energy with constant efield in fix efield</I> 
-
-<DD>LAMMPS computes the energy itself when the E-field is constant. 
-
-<DT><I>Cannot use variable energy with constant force in fix addforce</I> 
-
-<DD>This is because for constant force, LAMMPS can compute the change
-in energy directly. 
-
-<DT><I>Cannot use variable every setting for dump dcd</I> 
-
-<DD>The format of DCD dump files requires snapshots be output
-at a constant frequency. 
-
-<DT><I>Cannot use variable every setting for dump xtc</I> 
-
-<DD>The format of this file requires snapshots at regular intervals. 
-
-<DT><I>Cannot use vdisplace in variable formula between runs</I> 
-
-<DD>This is a function of elapsed time. 
-
-<DT><I>Cannot use velocity bias command without temp keyword</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use velocity create loop all unless atoms have IDs</I> 
-
-<DD>Atoms in the simulation to do not have IDs, so this style
-of velocity creation cannot be performed. 
-
-<DT><I>Cannot use wall in periodic dimension</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use write_restart fileper without % in restart file name</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot use write_restart nfile without % in restart file name</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot wiggle and shear fix wall/gran</I> 
-
-<DD>Cannot specify both options at the same time. 
-
-<DT><I>Cannot write to restart file - MPI error: %s</I> 
-
-<DD>This error was generated by MPI when reading/writing an MPI-IO restart
-file. 
-
-<DT><I>Cannot yet use KSpace solver with grid with comm style tiled</I> 
-
-<DD>This is current restriction in LAMMPS. 
-
-<DT><I>Cannot yet use comm_style tiled with multi-mode comm</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot yet use comm_style tiled with triclinic box</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot yet use fix bond/break with this improper style</I> 
-
-<DD>This is a current restriction in LAMMPS. 
-
-<DT><I>Cannot yet use fix bond/create with this improper style</I> 
-
-<DD>This is a current restriction in LAMMPS. 
-
-<DT><I>Cannot zero Langevin force of 0 atoms</I> 
-
-<DD>The group has zero atoms, so you cannot request its force
-be zeroed. 
-
-<DT><I>Cannot zero gld force for zero atoms</I> 
-
-<DD>There are no atoms currently in the group. 
-
-<DT><I>Cannot zero momentum of no atoms</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Change_box command before simulation box is defined</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Change_box volume used incorrectly</I> 
-
-<DD>The "dim volume" option must be used immediately following one or two
-settings for "dim1 ..." (and optionally "dim2 ...") and must be for a
-different dimension, i.e. dim != dim1 and dim != dim2. 
-
-<DT><I>Chunk/atom compute does not exist for compute angmom/chunk</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Chunk/atom compute does not exist for compute com/chunk</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Chunk/atom compute does not exist for compute gyration/chunk</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Chunk/atom compute does not exist for compute inertia/chunk</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Chunk/atom compute does not exist for compute msd/chunk</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Chunk/atom compute does not exist for compute omega/chunk</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Chunk/atom compute does not exist for compute property/chunk</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Chunk/atom compute does not exist for compute temp/chunk</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Chunk/atom compute does not exist for compute torque/chunk</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Chunk/atom compute does not exist for compute vcm/chunk</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Chunk/atom compute does not exist for fix ave/chunk</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Comm tiled invalid index in box drop brick</I> 
-
-<DD>Internal error check in comm_style tiled which should not occur.
-Contact the developers. 
-
-<DT><I>Comm tiled mis-match in box drop brick</I> 
-
-<DD>Internal error check in comm_style tiled which should not occur.
-Contact the developers. 
-
-<DT><I>Comm_modify group != atom_modify first group</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Communication cutoff for comm_style tiled cannot exceed periodic box length</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Communication cutoff too small for SNAP micro load balancing</I> 
-
-<DD>This can happen if you change the neighbor skin after your pair_style
+slab with a non-periodic z dimension.</dd>
+<dt><em>Cannot use order greater than 8 with pppm/gpu.</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use package gpu neigh yes with triclinic box</em></dt>
+<dd>This is a current restriction in LAMMPS.</dd>
+<dt><em>Cannot use pair hybrid with GPU neighbor list builds</em></dt>
+<dd>Neighbor list builds must be done on the CPU for this pair style.</dd>
+<dt><em>Cannot use pair tail corrections with 2d simulations</em></dt>
+<dd>The correction factors are only currently defined for 3d systems.</dd>
+<dt><em>Cannot use processors part command without using partitions</em></dt>
+<dd>See the command-line -partition switch.</dd>
+<dt><em>Cannot use ramp in variable formula between runs</em></dt>
+<dd>This is because the ramp() function is time dependent.</dd>
+<dt><em>Cannot use region INF or EDGE when box does not exist</em></dt>
+<dd>Regions that extend to the box boundaries can only be used after the
+create_box command has been used.</dd>
+<dt><em>Cannot use set atom with no atom IDs defined</em></dt>
+<dd>Atom IDs are not defined, so they cannot be used to identify an atom.</dd>
+<dt><em>Cannot use set mol with no molecule IDs defined</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use swiggle in variable formula between runs</em></dt>
+<dd>This is a function of elapsed time.</dd>
+<dt><em>Cannot use tris with fix srd unless overlap is set</em></dt>
+<dd>This is because triangles are connected to each other.</dd>
+<dt><em>Cannot use variable energy with constant efield in fix efield</em></dt>
+<dd>LAMMPS computes the energy itself when the E-field is constant.</dd>
+<dt><em>Cannot use variable energy with constant force in fix addforce</em></dt>
+<dd>This is because for constant force, LAMMPS can compute the change
+in energy directly.</dd>
+<dt><em>Cannot use variable every setting for dump dcd</em></dt>
+<dd>The format of DCD dump files requires snapshots be output
+at a constant frequency.</dd>
+<dt><em>Cannot use variable every setting for dump xtc</em></dt>
+<dd>The format of this file requires snapshots at regular intervals.</dd>
+<dt><em>Cannot use vdisplace in variable formula between runs</em></dt>
+<dd>This is a function of elapsed time.</dd>
+<dt><em>Cannot use velocity bias command without temp keyword</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use velocity create loop all unless atoms have IDs</em></dt>
+<dd>Atoms in the simulation to do not have IDs, so this style
+of velocity creation cannot be performed.</dd>
+<dt><em>Cannot use wall in periodic dimension</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use write_restart fileper without % in restart file name</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot use write_restart nfile without % in restart file name</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot wiggle and shear fix wall/gran</em></dt>
+<dd>Cannot specify both options at the same time.</dd>
+<dt><em>Cannot write to restart file - MPI error: %s</em></dt>
+<dd>This error was generated by MPI when reading/writing an MPI-IO restart
+file.</dd>
+<dt><em>Cannot yet use KSpace solver with grid with comm style tiled</em></dt>
+<dd>This is current restriction in LAMMPS.</dd>
+<dt><em>Cannot yet use comm_style tiled with multi-mode comm</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot yet use comm_style tiled with triclinic box</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot yet use fix bond/break with this improper style</em></dt>
+<dd>This is a current restriction in LAMMPS.</dd>
+<dt><em>Cannot yet use fix bond/create with this improper style</em></dt>
+<dd>This is a current restriction in LAMMPS.</dd>
+<dt><em>Cannot zero Langevin force of 0 atoms</em></dt>
+<dd>The group has zero atoms, so you cannot request its force
+be zeroed.</dd>
+<dt><em>Cannot zero gld force for zero atoms</em></dt>
+<dd>There are no atoms currently in the group.</dd>
+<dt><em>Cannot zero momentum of no atoms</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Change_box command before simulation box is defined</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Change_box volume used incorrectly</em></dt>
+<dd>The &#8220;dim volume&#8221; option must be used immediately following one or two
+settings for &#8220;dim1 ...&#8221; (and optionally &#8220;dim2 ...&#8221;) and must be for a
+different dimension, i.e. dim != dim1 and dim != dim2.</dd>
+<dt><em>Chunk/atom compute does not exist for compute angmom/chunk</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Chunk/atom compute does not exist for compute com/chunk</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Chunk/atom compute does not exist for compute gyration/chunk</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Chunk/atom compute does not exist for compute inertia/chunk</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Chunk/atom compute does not exist for compute msd/chunk</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Chunk/atom compute does not exist for compute omega/chunk</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Chunk/atom compute does not exist for compute property/chunk</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Chunk/atom compute does not exist for compute temp/chunk</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Chunk/atom compute does not exist for compute torque/chunk</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Chunk/atom compute does not exist for compute vcm/chunk</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Chunk/atom compute does not exist for fix ave/chunk</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Comm tiled invalid index in box drop brick</em></dt>
+<dd>Internal error check in comm_style tiled which should not occur.
+Contact the developers.</dd>
+<dt><em>Comm tiled mis-match in box drop brick</em></dt>
+<dd>Internal error check in comm_style tiled which should not occur.
+Contact the developers.</dd>
+<dt><em>Comm_modify group != atom_modify first group</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Communication cutoff for comm_style tiled cannot exceed periodic box length</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Communication cutoff too small for SNAP micro load balancing</em></dt>
+<dd>This can happen if you change the neighbor skin after your pair_style
 command or if your box dimensions grow during a run. You can set the
-cutoff explicitly via the comm_modify cutoff command. 
-
-<DT><I>Compute %s does not allow use of dynamic group</I> 
-
-<DD>Dynamic groups have not yet been enabled for this compute. 
-
-<DT><I>Compute ID for compute chunk/atom does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute ID for compute reduce does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute ID for compute slice does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute ID for fix ave/atom does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute ID for fix ave/chunk does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute ID for fix ave/correlate does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute ID for fix ave/histo does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute ID for fix ave/spatial does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute ID for fix ave/time does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute ID for fix store/state does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute ID for fix vector does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute ID must be alphanumeric or underscore characters</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute angle/local used when angles are not allowed</I> 
-
-<DD>The atom style does not support angles. 
-
-<DT><I>Compute angmom/chunk does not use chunk/atom compute</I> 
-
-<DD>The style of the specified compute is not chunk/atom. 
-
-<DT><I>Compute body/local requires atom style body</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute bond/local used when bonds are not allowed</I> 
-
-<DD>The atom style does not support bonds. 
-
-<DT><I>Compute centro/atom requires a pair style be defined</I> 
-
-<DD>This is because the computation of the centro-symmetry values
-uses a pairwise neighbor list. 
-
-<DT><I>Compute chunk/atom compute array is accessed out-of-range</I> 
-
-<DD>The index for the array is out of bounds. 
-
-<DT><I>Compute chunk/atom compute does not calculate a per-atom array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute chunk/atom compute does not calculate a per-atom vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute chunk/atom compute does not calculate per-atom values</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute chunk/atom fix array is accessed out-of-range</I> 
-
-<DD>the index for the array is out of bounds. 
-
-<DT><I>Compute chunk/atom fix does not calculate a per-atom array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute chunk/atom fix does not calculate a per-atom vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute chunk/atom fix does not calculate per-atom values</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute chunk/atom for triclinic boxes requires units reduced</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute chunk/atom ids once but nchunk is not once</I> 
-
-<DD>You cannot assign chunks IDs to atom permanently if the number of
-chunks may change. 
-
-<DT><I>Compute chunk/atom molecule for non-molecular system</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute chunk/atom stores no IDs for compute property/chunk</I> 
-
-<DD>It will only store IDs if its compress option is enabled. 
-
-<DT><I>Compute chunk/atom stores no coord1 for compute property/chunk</I> 
-
-<DD>Only certain binning options for comptue chunk/atom store coordinates. 
-
-<DT><I>Compute chunk/atom stores no coord2 for compute property/chunk</I> 
-
-<DD>Only certain binning options for comptue chunk/atom store coordinates. 
-
-<DT><I>Compute chunk/atom stores no coord3 for compute property/chunk</I> 
-
-<DD>Only certain binning options for comptue chunk/atom store coordinates. 
-
-<DT><I>Compute chunk/atom variable is not atom-style variable</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute chunk/atom without bins cannot use discard mixed</I> 
-
-<DD>That discard option only applies to the binning styles. 
-
-<DT><I>Compute cluster/atom cutoff is longer than pairwise cutoff</I> 
-
-<DD>Cannot identify clusters beyond cutoff. 
-
-<DT><I>Compute cluster/atom requires a pair style be defined</I> 
-
-<DD>This is so that the pair style defines a cutoff distance which
-is used to find clusters. 
-
-<DT><I>Compute cna/atom cutoff is longer than pairwise cutoff</I> 
-
-<DD>Self-explantory. 
-
-<DT><I>Compute cna/atom requires a pair style be defined</I> 
-
-<DD>Self-explantory. 
-
-<DT><I>Compute com/chunk does not use chunk/atom compute</I> 
-
-<DD>The style of the specified compute is not chunk/atom. 
-
-<DT><I>Compute contact/atom requires a pair style be defined</I> 
-
-<DD>Self-explantory. 
-
-<DT><I>Compute contact/atom requires atom style sphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute coord/atom cutoff is longer than pairwise cutoff</I> 
-
-<DD>Cannot compute coordination at distances longer than the pair cutoff,
-since those atoms are not in the neighbor list. 
-
-<DT><I>Compute coord/atom requires a pair style be defined</I> 
-
-<DD>Self-explantory. 
-
-<DT><I>Compute damage/atom requires peridynamic potential</I> 
-
-<DD>Damage is a Peridynamic-specific metric.  It requires you
-to be running a Peridynamics simulation. 
-
-<DT><I>Compute dihedral/local used when dihedrals are not allowed</I> 
-
-<DD>The atom style does not support dihedrals. 
-
-<DT><I>Compute dilatation/atom cannot be used with this pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute dilatation/atom requires Peridynamic pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute does not allow an extra compute or fix to be reset</I> 
-
-<DD>This is an internal LAMMPS error.  Please report it to the
-developers. 
-
-<DT><I>Compute erotate/asphere requires atom style ellipsoid or line or tri</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute erotate/asphere requires extended particles</I> 
-
-<DD>This compute cannot be used with point paritlces. 
-
-<DT><I>Compute erotate/rigid with non-rigid fix-ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute erotate/sphere requires atom style sphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute erotate/sphere/atom requires atom style sphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute event/displace has invalid fix event assigned</I> 
-
-<DD>This is an internal LAMMPS error.  Please report it to the
-developers. 
-
-<DT><I>Compute group/group group ID does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute gyration/chunk does not use chunk/atom compute</I> 
-
-<DD>The style of the specified compute is not chunk/atom. 
-
-<DT><I>Compute heat/flux compute ID does not compute ke/atom</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute heat/flux compute ID does not compute pe/atom</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute heat/flux compute ID does not compute stress/atom</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute improper/local used when impropers are not allowed</I> 
-
-<DD>The atom style does not support impropers. 
-
-<DT><I>Compute inertia/chunk does not use chunk/atom compute</I> 
-
-<DD>The style of the specified compute is not chunk/atom. 
-
-<DT><I>Compute ke/rigid with non-rigid fix-ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute msd/chunk does not use chunk/atom compute</I> 
-
-<DD>The style of the specified compute is not chunk/atom. 
-
-<DT><I>Compute msd/chunk nchunk is not static</I> 
-
-<DD>This is required because the MSD cannot be computed consistently if
+cutoff explicitly via the comm_modify cutoff command.</dd>
+<dt><em>Compute %s does not allow use of dynamic group</em></dt>
+<dd>Dynamic groups have not yet been enabled for this compute.</dd>
+<dt><em>Compute ID for compute chunk/atom does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute ID for compute reduce does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute ID for compute slice does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute ID for fix ave/atom does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute ID for fix ave/chunk does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute ID for fix ave/correlate does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute ID for fix ave/histo does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute ID for fix ave/spatial does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute ID for fix ave/time does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute ID for fix store/state does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute ID for fix vector does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute ID must be alphanumeric or underscore characters</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute angle/local used when angles are not allowed</em></dt>
+<dd>The atom style does not support angles.</dd>
+<dt><em>Compute angmom/chunk does not use chunk/atom compute</em></dt>
+<dd>The style of the specified compute is not chunk/atom.</dd>
+<dt><em>Compute body/local requires atom style body</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute bond/local used when bonds are not allowed</em></dt>
+<dd>The atom style does not support bonds.</dd>
+<dt><em>Compute centro/atom requires a pair style be defined</em></dt>
+<dd>This is because the computation of the centro-symmetry values
+uses a pairwise neighbor list.</dd>
+<dt><em>Compute chunk/atom compute array is accessed out-of-range</em></dt>
+<dd>The index for the array is out of bounds.</dd>
+<dt><em>Compute chunk/atom compute does not calculate a per-atom array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute chunk/atom compute does not calculate a per-atom vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute chunk/atom compute does not calculate per-atom values</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute chunk/atom fix array is accessed out-of-range</em></dt>
+<dd>the index for the array is out of bounds.</dd>
+<dt><em>Compute chunk/atom fix does not calculate a per-atom array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute chunk/atom fix does not calculate a per-atom vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute chunk/atom fix does not calculate per-atom values</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute chunk/atom for triclinic boxes requires units reduced</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute chunk/atom ids once but nchunk is not once</em></dt>
+<dd>You cannot assign chunks IDs to atom permanently if the number of
+chunks may change.</dd>
+<dt><em>Compute chunk/atom molecule for non-molecular system</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute chunk/atom stores no IDs for compute property/chunk</em></dt>
+<dd>It will only store IDs if its compress option is enabled.</dd>
+<dt><em>Compute chunk/atom stores no coord1 for compute property/chunk</em></dt>
+<dd>Only certain binning options for comptue chunk/atom store coordinates.</dd>
+<dt><em>Compute chunk/atom stores no coord2 for compute property/chunk</em></dt>
+<dd>Only certain binning options for comptue chunk/atom store coordinates.</dd>
+<dt><em>Compute chunk/atom stores no coord3 for compute property/chunk</em></dt>
+<dd>Only certain binning options for comptue chunk/atom store coordinates.</dd>
+<dt><em>Compute chunk/atom variable is not atom-style variable</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute chunk/atom without bins cannot use discard mixed</em></dt>
+<dd>That discard option only applies to the binning styles.</dd>
+<dt><em>Compute cluster/atom cutoff is longer than pairwise cutoff</em></dt>
+<dd>Cannot identify clusters beyond cutoff.</dd>
+<dt><em>Compute cluster/atom requires a pair style be defined</em></dt>
+<dd>This is so that the pair style defines a cutoff distance which
+is used to find clusters.</dd>
+<dt><em>Compute cna/atom cutoff is longer than pairwise cutoff</em></dt>
+<dd>Self-explantory.</dd>
+<dt><em>Compute cna/atom requires a pair style be defined</em></dt>
+<dd>Self-explantory.</dd>
+<dt><em>Compute com/chunk does not use chunk/atom compute</em></dt>
+<dd>The style of the specified compute is not chunk/atom.</dd>
+<dt><em>Compute contact/atom requires a pair style be defined</em></dt>
+<dd>Self-explantory.</dd>
+<dt><em>Compute contact/atom requires atom style sphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute coord/atom cutoff is longer than pairwise cutoff</em></dt>
+<dd>Cannot compute coordination at distances longer than the pair cutoff,
+since those atoms are not in the neighbor list.</dd>
+<dt><em>Compute coord/atom requires a pair style be defined</em></dt>
+<dd>Self-explantory.</dd>
+<dt><em>Compute damage/atom requires peridynamic potential</em></dt>
+<dd>Damage is a Peridynamic-specific metric.  It requires you
+to be running a Peridynamics simulation.</dd>
+<dt><em>Compute dihedral/local used when dihedrals are not allowed</em></dt>
+<dd>The atom style does not support dihedrals.</dd>
+<dt><em>Compute dilatation/atom cannot be used with this pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute dilatation/atom requires Peridynamic pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute does not allow an extra compute or fix to be reset</em></dt>
+<dd>This is an internal LAMMPS error.  Please report it to the
+developers.</dd>
+<dt><em>Compute erotate/asphere requires atom style ellipsoid or line or tri</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute erotate/asphere requires extended particles</em></dt>
+<dd>This compute cannot be used with point paritlces.</dd>
+<dt><em>Compute erotate/rigid with non-rigid fix-ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute erotate/sphere requires atom style sphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute erotate/sphere/atom requires atom style sphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute event/displace has invalid fix event assigned</em></dt>
+<dd>This is an internal LAMMPS error.  Please report it to the
+developers.</dd>
+<dt><em>Compute group/group group ID does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute gyration/chunk does not use chunk/atom compute</em></dt>
+<dd>The style of the specified compute is not chunk/atom.</dd>
+<dt><em>Compute heat/flux compute ID does not compute ke/atom</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute heat/flux compute ID does not compute pe/atom</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute heat/flux compute ID does not compute stress/atom</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute improper/local used when impropers are not allowed</em></dt>
+<dd>The atom style does not support impropers.</dd>
+<dt><em>Compute inertia/chunk does not use chunk/atom compute</em></dt>
+<dd>The style of the specified compute is not chunk/atom.</dd>
+<dt><em>Compute ke/rigid with non-rigid fix-ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute msd/chunk does not use chunk/atom compute</em></dt>
+<dd>The style of the specified compute is not chunk/atom.</dd>
+<dt><em>Compute msd/chunk nchunk is not static</em></dt>
+<dd>This is required because the MSD cannot be computed consistently if
 the number of chunks is changing.  Compute chunk/atom allows setting
-nchunk to be static. 
-
-<DT><I>Compute nve/asphere requires atom style ellipsoid</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute nvt/nph/npt asphere requires atom style ellipsoid</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute omega/chunk does not use chunk/atom compute</I> 
-
-<DD>The style of the specified compute is not chunk/atom. 
-
-<DT><I>Compute pair must use group all</I> 
-
-<DD>Pair styles accumlate energy on all atoms. 
-
-<DT><I>Compute pe must use group all</I> 
-
-<DD>Energies computed by potentials (pair, bond, etc) are computed on all
-atoms. 
-
-<DT><I>Compute plasticity/atom cannot be used with this pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute plasticity/atom requires Peridynamic pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute pressure must use group all</I> 
-
-<DD>Virial contributions computed by potentials (pair, bond, etc) are
-computed on all atoms. 
-
-<DT><I>Compute pressure requires temperature ID to include kinetic energy</I> 
-
-<DD>The keflag cannot be used unless a temperature compute is provided. 
-
-<DT><I>Compute pressure temperature ID does not compute temperature</I> 
-
-<DD>The compute ID assigned to a pressure computation must compute
-temperature. 
-
-<DT><I>Compute property/atom floating point vector does not exist</I> 
-
-<DD>The command is accessing a vector added by the fix property/atom
-command, that does not exist. 
-
-<DT><I>Compute property/atom for atom property that isn't allocated</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute property/atom integer vector does not exist</I> 
-
-<DD>The command is accessing a vector added by the fix property/atom
-command, that does not exist. 
-
-<DT><I>Compute property/chunk does not use chunk/atom compute</I> 
-
-<DD>The style of the specified compute is not chunk/atom. 
-
-<DT><I>Compute property/local cannot use these inputs together</I> 
-
-<DD>Only inputs that generate the same number of datums can be used
-togther.  E.g. bond and angle quantities cannot be mixed. 
-
-<DT><I>Compute property/local does not (yet) work with atom_style template</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute property/local for property that isn't allocated</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute rdf requires a pair style be defined</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute reduce compute array is accessed out-of-range</I> 
-
-<DD>An index for the array is out of bounds. 
-
-<DT><I>Compute reduce compute calculates global values</I> 
-
-<DD>A compute that calculates peratom or local values is required. 
-
-<DT><I>Compute reduce compute does not calculate a local array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute reduce compute does not calculate a local vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute reduce compute does not calculate a per-atom array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute reduce compute does not calculate a per-atom vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute reduce fix array is accessed out-of-range</I> 
-
-<DD>An index for the array is out of bounds. 
-
-<DT><I>Compute reduce fix calculates global values</I> 
-
-<DD>A fix that calculates peratom or local values is required. 
-
-<DT><I>Compute reduce fix does not calculate a local array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute reduce fix does not calculate a local vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute reduce fix does not calculate a per-atom array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute reduce fix does not calculate a per-atom vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute reduce replace requires min or max mode</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute reduce variable is not atom-style variable</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute slice compute array is accessed out-of-range</I> 
-
-<DD>An index for the array is out of bounds. 
-
-<DT><I>Compute slice compute does not calculate a global array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute slice compute does not calculate a global vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute slice compute does not calculate global vector or array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute slice compute vector is accessed out-of-range</I> 
-
-<DD>The index for the vector is out of bounds. 
-
-<DT><I>Compute slice fix array is accessed out-of-range</I> 
-
-<DD>An index for the array is out of bounds. 
-
-<DT><I>Compute slice fix does not calculate a global array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute slice fix does not calculate a global vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute slice fix does not calculate global vector or array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute slice fix vector is accessed out-of-range</I> 
-
-<DD>The index for the vector is out of bounds. 
-
-<DT><I>Compute sna/atom cutoff is longer than pairwise cutoff</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute sna/atom requires a pair style be defined</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute snad/atom cutoff is longer than pairwise cutoff</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute snad/atom requires a pair style be defined</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute snav/atom cutoff is longer than pairwise cutoff</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute snav/atom requires a pair style be defined</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute stress/atom temperature ID does not compute temperature</I> 
-
-<DD>The specified compute must compute temperature. 
-
-<DT><I>Compute temp/asphere requires atom style ellipsoid</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute temp/asphere requires extended particles</I> 
-
-<DD>This compute cannot be used with point paritlces. 
-
-<DT><I>Compute temp/chunk does not use chunk/atom compute</I> 
-
-<DD>The style of the specified compute is not chunk/atom. 
-
-<DT><I>Compute temp/cs requires ghost atoms store velocity</I> 
-
-<DD>Use the comm_modify vel yes command to enable this. 
-
-<DT><I>Compute temp/cs used when bonds are not allowed</I> 
-
-<DD>This compute only works on pairs of bonded particles. 
-
-<DT><I>Compute temp/partial cannot use vz for 2d systemx</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute temp/profile cannot bin z for 2d systems</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute temp/profile cannot use vz for 2d systemx</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute temp/sphere requires atom style sphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute ti kspace style does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute ti pair style does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute ti tail when pair style does not compute tail corrections</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute torque/chunk does not use chunk/atom compute</I> 
-
-<DD>The style of the specified compute is not chunk/atom. 
-
-<DT><I>Compute used in dump between runs is not current</I> 
-
-<DD>The compute was not invoked on the current timestep, therefore it
-cannot be used in a dump between runs. 
-
-<DT><I>Compute used in variable between runs is not current</I> 
-
-<DD>Computes cannot be invoked by a variable in between runs.  Thus they
+nchunk to be static.</dd>
+<dt><em>Compute nve/asphere requires atom style ellipsoid</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute nvt/nph/npt asphere requires atom style ellipsoid</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute omega/chunk does not use chunk/atom compute</em></dt>
+<dd>The style of the specified compute is not chunk/atom.</dd>
+<dt><em>Compute pair must use group all</em></dt>
+<dd>Pair styles accumlate energy on all atoms.</dd>
+<dt><em>Compute pe must use group all</em></dt>
+<dd>Energies computed by potentials (pair, bond, etc) are computed on all
+atoms.</dd>
+<dt><em>Compute plasticity/atom cannot be used with this pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute plasticity/atom requires Peridynamic pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute pressure must use group all</em></dt>
+<dd>Virial contributions computed by potentials (pair, bond, etc) are
+computed on all atoms.</dd>
+<dt><em>Compute pressure requires temperature ID to include kinetic energy</em></dt>
+<dd>The keflag cannot be used unless a temperature compute is provided.</dd>
+<dt><em>Compute pressure temperature ID does not compute temperature</em></dt>
+<dd>The compute ID assigned to a pressure computation must compute
+temperature.</dd>
+<dt><em>Compute property/atom floating point vector does not exist</em></dt>
+<dd>The command is accessing a vector added by the fix property/atom
+command, that does not exist.</dd>
+<dt><em>Compute property/atom for atom property that isn&#8217;t allocated</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute property/atom integer vector does not exist</em></dt>
+<dd>The command is accessing a vector added by the fix property/atom
+command, that does not exist.</dd>
+<dt><em>Compute property/chunk does not use chunk/atom compute</em></dt>
+<dd>The style of the specified compute is not chunk/atom.</dd>
+<dt><em>Compute property/local cannot use these inputs together</em></dt>
+<dd>Only inputs that generate the same number of datums can be used
+togther.  E.g. bond and angle quantities cannot be mixed.</dd>
+<dt><em>Compute property/local does not (yet) work with atom_style template</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute property/local for property that isn&#8217;t allocated</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute rdf requires a pair style be defined</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute reduce compute array is accessed out-of-range</em></dt>
+<dd>An index for the array is out of bounds.</dd>
+<dt><em>Compute reduce compute calculates global values</em></dt>
+<dd>A compute that calculates peratom or local values is required.</dd>
+<dt><em>Compute reduce compute does not calculate a local array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute reduce compute does not calculate a local vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute reduce compute does not calculate a per-atom array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute reduce compute does not calculate a per-atom vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute reduce fix array is accessed out-of-range</em></dt>
+<dd>An index for the array is out of bounds.</dd>
+<dt><em>Compute reduce fix calculates global values</em></dt>
+<dd>A fix that calculates peratom or local values is required.</dd>
+<dt><em>Compute reduce fix does not calculate a local array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute reduce fix does not calculate a local vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute reduce fix does not calculate a per-atom array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute reduce fix does not calculate a per-atom vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute reduce replace requires min or max mode</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute reduce variable is not atom-style variable</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute slice compute array is accessed out-of-range</em></dt>
+<dd>An index for the array is out of bounds.</dd>
+<dt><em>Compute slice compute does not calculate a global array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute slice compute does not calculate a global vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute slice compute does not calculate global vector or array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute slice compute vector is accessed out-of-range</em></dt>
+<dd>The index for the vector is out of bounds.</dd>
+<dt><em>Compute slice fix array is accessed out-of-range</em></dt>
+<dd>An index for the array is out of bounds.</dd>
+<dt><em>Compute slice fix does not calculate a global array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute slice fix does not calculate a global vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute slice fix does not calculate global vector or array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute slice fix vector is accessed out-of-range</em></dt>
+<dd>The index for the vector is out of bounds.</dd>
+<dt><em>Compute sna/atom cutoff is longer than pairwise cutoff</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute sna/atom requires a pair style be defined</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute snad/atom cutoff is longer than pairwise cutoff</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute snad/atom requires a pair style be defined</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute snav/atom cutoff is longer than pairwise cutoff</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute snav/atom requires a pair style be defined</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute stress/atom temperature ID does not compute temperature</em></dt>
+<dd>The specified compute must compute temperature.</dd>
+<dt><em>Compute temp/asphere requires atom style ellipsoid</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute temp/asphere requires extended particles</em></dt>
+<dd>This compute cannot be used with point paritlces.</dd>
+<dt><em>Compute temp/chunk does not use chunk/atom compute</em></dt>
+<dd>The style of the specified compute is not chunk/atom.</dd>
+<dt><em>Compute temp/cs requires ghost atoms store velocity</em></dt>
+<dd>Use the comm_modify vel yes command to enable this.</dd>
+<dt><em>Compute temp/cs used when bonds are not allowed</em></dt>
+<dd>This compute only works on pairs of bonded particles.</dd>
+<dt><em>Compute temp/partial cannot use vz for 2d systemx</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute temp/profile cannot bin z for 2d systems</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute temp/profile cannot use vz for 2d systemx</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute temp/sphere requires atom style sphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute ti kspace style does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute ti pair style does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute ti tail when pair style does not compute tail corrections</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute torque/chunk does not use chunk/atom compute</em></dt>
+<dd>The style of the specified compute is not chunk/atom.</dd>
+<dt><em>Compute used in dump between runs is not current</em></dt>
+<dd>The compute was not invoked on the current timestep, therefore it
+cannot be used in a dump between runs.</dd>
+<dt><em>Compute used in variable between runs is not current</em></dt>
+<dd>Computes cannot be invoked by a variable in between runs.  Thus they
 must have been evaluated on the last timestep of the previous run in
 order for their value(s) to be accessed.  See the doc page for the
-variable command for more info. 
-
-<DT><I>Compute used in variable thermo keyword between runs is not current</I> 
-
-<DD>Some thermo keywords rely on a compute to calculate their value(s).
+variable command for more info.</dd>
+<dt><em>Compute used in variable thermo keyword between runs is not current</em></dt>
+<dd>Some thermo keywords rely on a compute to calculate their value(s).
 Computes cannot be invoked by a variable in between runs.  Thus they
 must have been evaluated on the last timestep of the previous run in
 order for their value(s) to be accessed.  See the doc page for the
-variable command for more info. 
-
-<DT><I>Compute vcm/chunk does not use chunk/atom compute</I> 
-
-<DD>The style of the specified compute is not chunk/atom. 
-
-<DT><I>Computed temperature for fix temp/berendsen cannot be 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Computed temperature for fix temp/rescale cannot be 0.0</I> 
-
-<DD>Cannot rescale the temperature to a new value if the current
-temperature is 0.0. 
-
-<DT><I>Core/shell partner atom not found</I> 
-
-<DD>Could not find one of the atoms in the bond pair. 
-
-<DT><I>Core/shell partners were not all found</I> 
-
-<DD>Could not find or more atoms in the bond pairs. 
-
-<DT><I>Could not adjust g_ewald_6</I> 
-
-<DD>The Newton-Raphson solver failed to converge to a good value for
+variable command for more info.</dd>
+<dt><em>Compute vcm/chunk does not use chunk/atom compute</em></dt>
+<dd>The style of the specified compute is not chunk/atom.</dd>
+<dt><em>Computed temperature for fix temp/berendsen cannot be 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Computed temperature for fix temp/rescale cannot be 0.0</em></dt>
+<dd>Cannot rescale the temperature to a new value if the current
+temperature is 0.0.</dd>
+<dt><em>Core/shell partner atom not found</em></dt>
+<dd>Could not find one of the atoms in the bond pair.</dd>
+<dt><em>Core/shell partners were not all found</em></dt>
+<dd>Could not find or more atoms in the bond pairs.</dd>
+<dt><em>Could not adjust g_ewald_6</em></dt>
+<dd>The Newton-Raphson solver failed to converge to a good value for
 g_ewald.  This error should not occur for typical problems.  Please
-send an email to the developers. 
-
-<DT><I>Could not compute g_ewald</I> 
-
-<DD>The Newton-Raphson solver failed to converge to a good value for
+send an email to the developers.</dd>
+<dt><em>Could not compute g_ewald</em></dt>
+<dd>The Newton-Raphson solver failed to converge to a good value for
 g_ewald.  This error should not occur for typical problems.  Please
-send an email to the developers. 
-
-<DT><I>Could not compute grid size</I> 
-
-<DD>The code is unable to compute a grid size consistent with the desired
+send an email to the developers.</dd>
+<dt><em>Could not compute grid size</em></dt>
+<dd>The code is unable to compute a grid size consistent with the desired
 accuracy.  This error should not occur for typical problems.  Please
-send an email to the developers. 
-
-<DT><I>Could not compute grid size for Coulomb interaction</I> 
-
-<DD>The code is unable to compute a grid size consistent with the desired
+send an email to the developers.</dd>
+<dt><em>Could not compute grid size for Coulomb interaction</em></dt>
+<dd>The code is unable to compute a grid size consistent with the desired
 accuracy.  This error should not occur for typical problems.  Please
-send an email to the developers. 
-
-<DT><I>Could not compute grid size for Dispersion</I> 
-
-<DD>The code is unable to compute a grid size consistent with the desired
+send an email to the developers.</dd>
+<dt><em>Could not compute grid size for Dispersion</em></dt>
+<dd>The code is unable to compute a grid size consistent with the desired
 accuracy.  This error should not occur for typical problems.  Please
-send an email to the developers. 
-
-<DT><I>Could not create 3d FFT plan</I> 
-
-<DD>The FFT setup for the PPPM solver failed, typically due
+send an email to the developers.</dd>
+<dt><em>Could not create 3d FFT plan</em></dt>
+<dd>The FFT setup for the PPPM solver failed, typically due
 to lack of memory.  This is an unusual error.  Check the
-size of the FFT grid you are requesting. 
-
-<DT><I>Could not create 3d grid of processors</I> 
-
-<DD>The specified constraints did not allow a Px by Py by Pz grid to be
-created where Px * Py * Pz = P = total number of processors. 
-
-<DT><I>Could not create 3d remap plan</I> 
-
-<DD>The FFT setup in pppm failed. 
-
-<DT><I>Could not create Python function arguments</I> 
-
-<DD>This is an internal Python error, possibly because the number
-of inputs to the function is too large. 
-
-<DT><I>Could not create numa grid of processors</I> 
-
-<DD>The specified constraints did not allow this style of grid to be
+size of the FFT grid you are requesting.</dd>
+<dt><em>Could not create 3d grid of processors</em></dt>
+<dd>The specified constraints did not allow a Px by Py by Pz grid to be
+created where Px * Py * Pz = P = total number of processors.</dd>
+<dt><em>Could not create 3d remap plan</em></dt>
+<dd>The FFT setup in pppm failed.</dd>
+<dt><em>Could not create Python function arguments</em></dt>
+<dd>This is an internal Python error, possibly because the number
+of inputs to the function is too large.</dd>
+<dt><em>Could not create numa grid of processors</em></dt>
+<dd>The specified constraints did not allow this style of grid to be
 created.  Usually this is because the total processor count is not a
-multiple of the cores/node or the user specified processor count is >
-1 in one of the dimensions. 
-
-<DT><I>Could not create twolevel 3d grid of processors</I> 
-
-<DD>The specified constraints did not allow this style of grid to be
-created. 
-
-<DT><I>Could not evaluate Python function input variable</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find Python function</I> 
-
-<DD>The provided Python code was run successfully, but it not
-define a callable function with the required name. 
-
-<DT><I>Could not find atom_modify first group ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find change_box group ID</I> 
-
-<DD>Group ID used in the change_box command does not exist. 
-
-<DT><I>Could not find compute ID for PRD</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find compute ID for TAD</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find compute ID for temperature bias</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find compute ID to delete</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find compute displace/atom fix ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find compute event/displace fix ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find compute group ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find compute heat/flux compute ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find compute msd fix ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find compute pressure temperature ID</I> 
-
-<DD>The compute ID for calculating temperature does not exist. 
-
-<DT><I>Could not find compute stress/atom temperature ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find compute vacf fix ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find compute/voronoi surface group ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find compute_modify ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find custom per-atom property ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find delete_atoms group ID</I> 
-
-<DD>Group ID used in the delete_atoms command does not exist. 
-
-<DT><I>Could not find delete_atoms region ID</I> 
-
-<DD>Region ID used in the delete_atoms command does not exist. 
-
-<DT><I>Could not find displace_atoms group ID</I> 
-
-<DD>Group ID used in the displace_atoms command does not exist. 
-
-<DT><I>Could not find dump custom compute ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find dump custom fix ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find dump custom variable name</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find dump group ID</I> 
-
-<DD>A group ID used in the dump command does not exist. 
-
-<DT><I>Could not find dump local compute ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find dump local fix ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find dump modify compute ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find dump modify custom atom floating point property ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find dump modify custom atom integer property ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find dump modify fix ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find dump modify variable name</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find fix ID to delete</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find fix adapt storage fix ID</I> 
-
-<DD>This should not happen unless you explicitly deleted
-a secondary fix that fix adapt created internally. 
-
-<DT><I>Could not find fix gcmc exclusion group ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find fix gcmc rotation group ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find fix group ID</I> 
-
-<DD>A group ID used in the fix command does not exist. 
-
-<DT><I>Could not find fix msst compute ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find fix poems group ID</I> 
-
-<DD>A group ID used in the fix poems command does not exist. 
-
-<DT><I>Could not find fix recenter group ID</I> 
-
-<DD>A group ID used in the fix recenter command does not exist. 
-
-<DT><I>Could not find fix rigid group ID</I> 
-
-<DD>A group ID used in the fix rigid command does not exist. 
-
-<DT><I>Could not find fix srd group ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find fix_modify ID</I> 
-
-<DD>A fix ID used in the fix_modify command does not exist. 
-
-<DT><I>Could not find fix_modify pressure ID</I> 
-
-<DD>The compute ID for computing pressure does not exist. 
-
-<DT><I>Could not find fix_modify temperature ID</I> 
-
-<DD>The compute ID for computing temperature does not exist. 
-
-<DT><I>Could not find group clear group ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find group delete group ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find set group ID</I> 
-
-<DD>Group ID specified in set command does not exist. 
-
-<DT><I>Could not find thermo compute ID</I> 
-
-<DD>Compute ID specified in thermo_style command does not exist. 
-
-<DT><I>Could not find thermo custom compute ID</I> 
-
-<DD>The compute ID needed by thermo style custom to compute a requested
-quantity does not exist. 
-
-<DT><I>Could not find thermo custom fix ID</I> 
-
-<DD>The fix ID needed by thermo style custom to compute a requested
-quantity does not exist. 
-
-<DT><I>Could not find thermo custom variable name</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find thermo fix ID</I> 
-
-<DD>Fix ID specified in thermo_style command does not exist. 
-
-<DT><I>Could not find thermo variable name</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not find thermo_modify pressure ID</I> 
-
-<DD>The compute ID needed by thermo style custom to compute pressure does
-not exist. 
-
-<DT><I>Could not find thermo_modify temperature ID</I> 
-
-<DD>The compute ID needed by thermo style custom to compute temperature does
-not exist. 
-
-<DT><I>Could not find undump ID</I> 
-
-<DD>A dump ID used in the undump command does not exist. 
-
-<DT><I>Could not find velocity group ID</I> 
-
-<DD>A group ID used in the velocity command does not exist. 
-
-<DT><I>Could not find velocity temperature ID</I> 
-
-<DD>The compute ID needed by the velocity command to compute temperature
-does not exist. 
-
-<DT><I>Could not find/initialize a specified accelerator device</I> 
-
-<DD>Could not initialize at least one of the devices specified for the gpu
-package 
-
-<DT><I>Could not grab element entry from EIM potential file</I> 
-
-<DD>Self-explanatory 
-
-<DT><I>Could not grab global entry from EIM potential file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not grab pair entry from EIM potential file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Could not initialize embedded Python</I> 
-
-<DD>The main module in Python was not accessible. 
-
-<DT><I>Could not open Python file</I> 
-
-<DD>The specified file of Python code cannot be opened.  Check that the
-path and name are correct. 
-
-<DT><I>Could not process Python file</I> 
-
-<DD>The Python code in the specified file was not run sucessfully by
-Python, probably due to errors in the Python code. 
-
-<DT><I>Could not process Python string</I> 
-
-<DD>The Python code in the here string was not run sucessfully by Python,
-probably due to errors in the Python code. 
-
-<DT><I>Coulomb PPPMDisp order has been reduced below minorder</I> 
-
-<DD>The default minimum order is 2.  This can be reset by the
-kspace_modify minorder command. 
-
-<DT><I>Coulomb cut not supported in pair_style buck/long/coul/coul</I> 
-
-<DD>Must use long-range Coulombic interactions. 
-
-<DT><I>Coulomb cut not supported in pair_style lj/long/coul/long</I> 
-
-<DD>Must use long-range Coulombic interactions. 
-
-<DT><I>Coulomb cut not supported in pair_style lj/long/tip4p/long</I> 
-
-<DD>Must use long-range Coulombic interactions. 
-
-<DT><I>Coulomb cutoffs of pair hybrid sub-styles do not match</I> 
-
-<DD>If using a Kspace solver, all Coulomb cutoffs of long pair styles must
-be the same. 
-
-<DT><I>Coulombic cut not supported in pair_style lj/long/dipole/long</I> 
-
-<DD>Must use long-range Coulombic interactions. 
-
-<DT><I>Cound not find dump_modify ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Create_atoms command before simulation box is defined</I> 
-
-<DD>The create_atoms command cannot be used before a read_data,
-read_restart, or create_box command. 
-
-<DT><I>Create_atoms molecule has atom IDs, but system does not</I> 
-
-<DD>The atom_style id command can be used to force atom IDs to be stored. 
-
-<DT><I>Create_atoms molecule must have atom types</I> 
-
-<DD>The defined molecule does not specify atom types. 
-
-<DT><I>Create_atoms molecule must have coordinates</I> 
-
-<DD>The defined molecule does not specify coordinates. 
-
-<DT><I>Create_atoms region ID does not exist</I> 
-
-<DD>A region ID used in the create_atoms command does not exist. 
-
-<DT><I>Create_bonds command before simulation box is defined</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Create_bonds command requires no kspace_style be defined</I> 
-
-<DD>This is so that atom pairs that are already bonded to not appear
-in the neighbor list. 
-
-<DT><I>Create_bonds command requires special_bonds 1-2 weights be 0.0</I> 
-
-<DD>This is so that atom pairs that are already bonded to not appear in
-the neighbor list. 
-
-<DT><I>Create_bonds max distance > neighbor cutoff</I> 
-
-<DD>Can only create bonds for atom pairs that will be in neighbor list. 
-
-<DT><I>Create_bonds requires a pair style be defined</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Create_box region ID does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Create_box region does not support a bounding box</I> 
-
-<DD>Not all regions represent bounded volumes.  You cannot use
-such a region with the create_box command. 
-
-<DT><I>Custom floating point vector for fix store/state does not exist</I> 
-
-<DD>The command is accessing a vector added by the fix property/atom
-command, that does not exist. 
-
-<DT><I>Custom integer vector for fix store/state does not exist</I> 
-
-<DD>The command is accessing a vector added by the fix property/atom
-command, that does not exist. 
-
-<DT><I>Custom per-atom property ID is not floating point</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Custom per-atom property ID is not integer</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cut-offs missing in pair_style lj/long/dipole/long</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cutoffs missing in pair_style buck/long/coul/long</I> 
-
-<DD>Self-exlanatory. 
-
-<DT><I>Cutoffs missing in pair_style lj/long/coul/long</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cyclic loop in joint connections</I> 
-
-<DD>Fix poems cannot (yet) work with coupled bodies whose joints connect
-the bodies in a ring (or cycle). 
-
-<DT><I>Degenerate lattice primitive vectors</I> 
-
-<DD>Invalid set of 3 lattice vectors for lattice command. 
-
-<DT><I>Delete region ID does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Delete_atoms command before simulation box is defined</I> 
-
-<DD>The delete_atoms command cannot be used before a read_data,
-read_restart, or create_box command. 
-
-<DT><I>Delete_atoms cutoff > max neighbor cutoff</I> 
-
-<DD>Can only delete atoms in atom pairs that will be in neighbor list. 
-
-<DT><I>Delete_atoms requires a pair style be defined</I> 
-
-<DD>This is because atom deletion within a cutoff uses a pairwise
-neighbor list. 
-
-<DT><I>Delete_bonds command before simulation box is defined</I> 
-
-<DD>The delete_bonds command cannot be used before a read_data,
-read_restart, or create_box command. 
-
-<DT><I>Delete_bonds command with no atoms existing</I> 
-
-<DD>No atoms are yet defined so the delete_bonds command cannot be used. 
-
-<DT><I>Delta_mu not allowed when not using semi-grand in fix atom/swap command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Deposition region extends outside simulation box</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Did not assign all atoms correctly</I> 
-
-<DD>Atoms read in from a data file were not assigned correctly to
+multiple of the cores/node or the user specified processor count is &gt;
+1 in one of the dimensions.</dd>
+<dt><em>Could not create twolevel 3d grid of processors</em></dt>
+<dd>The specified constraints did not allow this style of grid to be
+created.</dd>
+<dt><em>Could not evaluate Python function input variable</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find Python function</em></dt>
+<dd>The provided Python code was run successfully, but it not
+define a callable function with the required name.</dd>
+<dt><em>Could not find atom_modify first group ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find change_box group ID</em></dt>
+<dd>Group ID used in the change_box command does not exist.</dd>
+<dt><em>Could not find compute ID for PRD</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find compute ID for TAD</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find compute ID for temperature bias</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find compute ID to delete</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find compute displace/atom fix ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find compute event/displace fix ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find compute group ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find compute heat/flux compute ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find compute msd fix ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find compute pressure temperature ID</em></dt>
+<dd>The compute ID for calculating temperature does not exist.</dd>
+<dt><em>Could not find compute stress/atom temperature ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find compute vacf fix ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find compute/voronoi surface group ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find compute_modify ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find custom per-atom property ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find delete_atoms group ID</em></dt>
+<dd>Group ID used in the delete_atoms command does not exist.</dd>
+<dt><em>Could not find delete_atoms region ID</em></dt>
+<dd>Region ID used in the delete_atoms command does not exist.</dd>
+<dt><em>Could not find displace_atoms group ID</em></dt>
+<dd>Group ID used in the displace_atoms command does not exist.</dd>
+<dt><em>Could not find dump custom compute ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find dump custom fix ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find dump custom variable name</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find dump group ID</em></dt>
+<dd>A group ID used in the dump command does not exist.</dd>
+<dt><em>Could not find dump local compute ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find dump local fix ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find dump modify compute ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find dump modify custom atom floating point property ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find dump modify custom atom integer property ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find dump modify fix ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find dump modify variable name</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find fix ID to delete</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find fix adapt storage fix ID</em></dt>
+<dd>This should not happen unless you explicitly deleted
+a secondary fix that fix adapt created internally.</dd>
+<dt><em>Could not find fix gcmc exclusion group ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find fix gcmc rotation group ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find fix group ID</em></dt>
+<dd>A group ID used in the fix command does not exist.</dd>
+<dt><em>Could not find fix msst compute ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find fix poems group ID</em></dt>
+<dd>A group ID used in the fix poems command does not exist.</dd>
+<dt><em>Could not find fix recenter group ID</em></dt>
+<dd>A group ID used in the fix recenter command does not exist.</dd>
+<dt><em>Could not find fix rigid group ID</em></dt>
+<dd>A group ID used in the fix rigid command does not exist.</dd>
+<dt><em>Could not find fix srd group ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find fix_modify ID</em></dt>
+<dd>A fix ID used in the fix_modify command does not exist.</dd>
+<dt><em>Could not find fix_modify pressure ID</em></dt>
+<dd>The compute ID for computing pressure does not exist.</dd>
+<dt><em>Could not find fix_modify temperature ID</em></dt>
+<dd>The compute ID for computing temperature does not exist.</dd>
+<dt><em>Could not find group clear group ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find group delete group ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find set group ID</em></dt>
+<dd>Group ID specified in set command does not exist.</dd>
+<dt><em>Could not find thermo compute ID</em></dt>
+<dd>Compute ID specified in thermo_style command does not exist.</dd>
+<dt><em>Could not find thermo custom compute ID</em></dt>
+<dd>The compute ID needed by thermo style custom to compute a requested
+quantity does not exist.</dd>
+<dt><em>Could not find thermo custom fix ID</em></dt>
+<dd>The fix ID needed by thermo style custom to compute a requested
+quantity does not exist.</dd>
+<dt><em>Could not find thermo custom variable name</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find thermo fix ID</em></dt>
+<dd>Fix ID specified in thermo_style command does not exist.</dd>
+<dt><em>Could not find thermo variable name</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not find thermo_modify pressure ID</em></dt>
+<dd>The compute ID needed by thermo style custom to compute pressure does
+not exist.</dd>
+<dt><em>Could not find thermo_modify temperature ID</em></dt>
+<dd>The compute ID needed by thermo style custom to compute temperature does
+not exist.</dd>
+<dt><em>Could not find undump ID</em></dt>
+<dd>A dump ID used in the undump command does not exist.</dd>
+<dt><em>Could not find velocity group ID</em></dt>
+<dd>A group ID used in the velocity command does not exist.</dd>
+<dt><em>Could not find velocity temperature ID</em></dt>
+<dd>The compute ID needed by the velocity command to compute temperature
+does not exist.</dd>
+<dt><em>Could not find/initialize a specified accelerator device</em></dt>
+<dd>Could not initialize at least one of the devices specified for the gpu
+package</dd>
+<dt><em>Could not grab element entry from EIM potential file</em></dt>
+<dd>Self-explanatory</dd>
+<dt><em>Could not grab global entry from EIM potential file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not grab pair entry from EIM potential file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Could not initialize embedded Python</em></dt>
+<dd>The main module in Python was not accessible.</dd>
+<dt><em>Could not open Python file</em></dt>
+<dd>The specified file of Python code cannot be opened.  Check that the
+path and name are correct.</dd>
+<dt><em>Could not process Python file</em></dt>
+<dd>The Python code in the specified file was not run sucessfully by
+Python, probably due to errors in the Python code.</dd>
+<dt><em>Could not process Python string</em></dt>
+<dd>The Python code in the here string was not run sucessfully by Python,
+probably due to errors in the Python code.</dd>
+<dt><em>Coulomb PPPMDisp order has been reduced below minorder</em></dt>
+<dd>The default minimum order is 2.  This can be reset by the
+kspace_modify minorder command.</dd>
+<dt><em>Coulomb cut not supported in pair_style buck/long/coul/coul</em></dt>
+<dd>Must use long-range Coulombic interactions.</dd>
+<dt><em>Coulomb cut not supported in pair_style lj/long/coul/long</em></dt>
+<dd>Must use long-range Coulombic interactions.</dd>
+<dt><em>Coulomb cut not supported in pair_style lj/long/tip4p/long</em></dt>
+<dd>Must use long-range Coulombic interactions.</dd>
+<dt><em>Coulomb cutoffs of pair hybrid sub-styles do not match</em></dt>
+<dd>If using a Kspace solver, all Coulomb cutoffs of long pair styles must
+be the same.</dd>
+<dt><em>Coulombic cut not supported in pair_style lj/long/dipole/long</em></dt>
+<dd>Must use long-range Coulombic interactions.</dd>
+<dt><em>Cound not find dump_modify ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Create_atoms command before simulation box is defined</em></dt>
+<dd>The create_atoms command cannot be used before a read_data,
+read_restart, or create_box command.</dd>
+<dt><em>Create_atoms molecule has atom IDs, but system does not</em></dt>
+<dd>The atom_style id command can be used to force atom IDs to be stored.</dd>
+<dt><em>Create_atoms molecule must have atom types</em></dt>
+<dd>The defined molecule does not specify atom types.</dd>
+<dt><em>Create_atoms molecule must have coordinates</em></dt>
+<dd>The defined molecule does not specify coordinates.</dd>
+<dt><em>Create_atoms region ID does not exist</em></dt>
+<dd>A region ID used in the create_atoms command does not exist.</dd>
+<dt><em>Create_bonds command before simulation box is defined</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Create_bonds command requires no kspace_style be defined</em></dt>
+<dd>This is so that atom pairs that are already bonded to not appear
+in the neighbor list.</dd>
+<dt><em>Create_bonds command requires special_bonds 1-2 weights be 0.0</em></dt>
+<dd>This is so that atom pairs that are already bonded to not appear in
+the neighbor list.</dd>
+<dt><em>Create_bonds max distance &gt; neighbor cutoff</em></dt>
+<dd>Can only create bonds for atom pairs that will be in neighbor list.</dd>
+<dt><em>Create_bonds requires a pair style be defined</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Create_box region ID does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Create_box region does not support a bounding box</em></dt>
+<dd>Not all regions represent bounded volumes.  You cannot use
+such a region with the create_box command.</dd>
+<dt><em>Custom floating point vector for fix store/state does not exist</em></dt>
+<dd>The command is accessing a vector added by the fix property/atom
+command, that does not exist.</dd>
+<dt><em>Custom integer vector for fix store/state does not exist</em></dt>
+<dd>The command is accessing a vector added by the fix property/atom
+command, that does not exist.</dd>
+<dt><em>Custom per-atom property ID is not floating point</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Custom per-atom property ID is not integer</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cut-offs missing in pair_style lj/long/dipole/long</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cutoffs missing in pair_style buck/long/coul/long</em></dt>
+<dd>Self-exlanatory.</dd>
+<dt><em>Cutoffs missing in pair_style lj/long/coul/long</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cyclic loop in joint connections</em></dt>
+<dd>Fix poems cannot (yet) work with coupled bodies whose joints connect
+the bodies in a ring (or cycle).</dd>
+<dt><em>Degenerate lattice primitive vectors</em></dt>
+<dd>Invalid set of 3 lattice vectors for lattice command.</dd>
+<dt><em>Delete region ID does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Delete_atoms command before simulation box is defined</em></dt>
+<dd>The delete_atoms command cannot be used before a read_data,
+read_restart, or create_box command.</dd>
+<dt><em>Delete_atoms cutoff &gt; max neighbor cutoff</em></dt>
+<dd>Can only delete atoms in atom pairs that will be in neighbor list.</dd>
+<dt><em>Delete_atoms requires a pair style be defined</em></dt>
+<dd>This is because atom deletion within a cutoff uses a pairwise
+neighbor list.</dd>
+<dt><em>Delete_bonds command before simulation box is defined</em></dt>
+<dd>The delete_bonds command cannot be used before a read_data,
+read_restart, or create_box command.</dd>
+<dt><em>Delete_bonds command with no atoms existing</em></dt>
+<dd>No atoms are yet defined so the delete_bonds command cannot be used.</dd>
+<dt><em>Delta_mu not allowed when not using semi-grand in fix atom/swap command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Deposition region extends outside simulation box</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Did not assign all atoms correctly</em></dt>
+<dd>Atoms read in from a data file were not assigned correctly to
 processors.  This is likely due to some atom coordinates being
-outside a non-periodic simulation box. 
-
-<DT><I>Did not assign all restart atoms correctly</I> 
-
-<DD>Atoms read in from the restart file were not assigned correctly to
+outside a non-periodic simulation box.</dd>
+<dt><em>Did not assign all restart atoms correctly</em></dt>
+<dd>Atoms read in from the restart file were not assigned correctly to
 processors.  This is likely due to some atom coordinates being outside
 a non-periodic simulation box.  Normally this should not happen.  You
-may wish to use the "remap" option on the read_restart command to see
-if this helps. 
-
-<DT><I>Did not find all elements in MEAM library file</I> 
-
-<DD>The requested elements were not found in the MEAM file. 
-
-<DT><I>Did not find fix shake partner info</I> 
-
-<DD>Could not find bond partners implied by fix shake command.  This error
+may wish to use the &#8220;remap&#8221; option on the read_restart command to see
+if this helps.</dd>
+<dt><em>Did not find all elements in MEAM library file</em></dt>
+<dd>The requested elements were not found in the MEAM file.</dd>
+<dt><em>Did not find fix shake partner info</em></dt>
+<dd>Could not find bond partners implied by fix shake command.  This error
 can be triggered if the delete_bonds command was used before fix
 shake, and it removed bonds without resetting the 1-2, 1-3, 1-4
-weighting list via the special keyword. 
-
-<DT><I>Did not find keyword in table file</I> 
-
-<DD>Keyword used in pair_coeff command was not found in table file. 
-
-<DT><I>Did not set pressure for fix rigid/nph</I> 
-
-<DD>The press keyword must be specified. 
-
-<DT><I>Did not set temp for fix rigid/nvt/small</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Did not set temp or press for fix rigid/npt/small</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Did not set temperature for fix rigid/nvt</I> 
-
-<DD>The temp keyword must be specified. 
-
-<DT><I>Did not set temperature or pressure for fix rigid/npt</I> 
-
-<DD>The temp and press keywords must be specified. 
-
-<DT><I>Dihedral atom missing in delete_bonds</I> 
-
-<DD>The delete_bonds command cannot find one or more atoms in a particular
+weighting list via the special keyword.</dd>
+<dt><em>Did not find keyword in table file</em></dt>
+<dd>Keyword used in pair_coeff command was not found in table file.</dd>
+<dt><em>Did not set pressure for fix rigid/nph</em></dt>
+<dd>The press keyword must be specified.</dd>
+<dt><em>Did not set temp for fix rigid/nvt/small</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Did not set temp or press for fix rigid/npt/small</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Did not set temperature for fix rigid/nvt</em></dt>
+<dd>The temp keyword must be specified.</dd>
+<dt><em>Did not set temperature or pressure for fix rigid/npt</em></dt>
+<dd>The temp and press keywords must be specified.</dd>
+<dt><em>Dihedral atom missing in delete_bonds</em></dt>
+<dd>The delete_bonds command cannot find one or more atoms in a particular
 dihedral on a particular processor.  The pairwise cutoff is too short
-or the atoms are too far apart to make a valid dihedral. 
-
-<DT><I>Dihedral atom missing in set command</I> 
-
-<DD>The set command cannot find one or more atoms in a particular dihedral
+or the atoms are too far apart to make a valid dihedral.</dd>
+<dt><em>Dihedral atom missing in set command</em></dt>
+<dd>The set command cannot find one or more atoms in a particular dihedral
 on a particular processor.  The pairwise cutoff is too short or the
-atoms are too far apart to make a valid dihedral. 
-
-<DT><I>Dihedral atoms %d %d %d %d missing on proc %d at step %ld</I> 
-
-<DD>One or more of 4 atoms needed to compute a particular dihedral are
+atoms are too far apart to make a valid dihedral.</dd>
+<dt><em>Dihedral atoms %d %d %d %d missing on proc %d at step %ld</em></dt>
+<dd>One or more of 4 atoms needed to compute a particular dihedral are
 missing on this processor.  Typically this is because the pairwise
 cutoff is set too short or the dihedral has blown apart and an atom is
-too far away. 
-
-<DT><I>Dihedral atoms missing on proc %d at step %ld</I> 
-
-<DD>One or more of 4 atoms needed to compute a particular dihedral are
+too far away.</dd>
+<dt><em>Dihedral atoms missing on proc %d at step %ld</em></dt>
+<dd>One or more of 4 atoms needed to compute a particular dihedral are
 missing on this processor.  Typically this is because the pairwise
 cutoff is set too short or the dihedral has blown apart and an atom is
-too far away. 
-
-<DT><I>Dihedral charmm is incompatible with Pair style</I> 
-
-<DD>Dihedral style charmm must be used with a pair style charmm
-in order for the 1-4 epsilon/sigma parameters to be defined. 
-
-<DT><I>Dihedral coeff for hybrid has invalid style</I> 
-
-<DD>Dihedral style hybrid uses another dihedral style as one of its
+too far away.</dd>
+<dt><em>Dihedral charmm is incompatible with Pair style</em></dt>
+<dd>Dihedral style charmm must be used with a pair style charmm
+in order for the 1-4 epsilon/sigma parameters to be defined.</dd>
+<dt><em>Dihedral coeff for hybrid has invalid style</em></dt>
+<dd>Dihedral style hybrid uses another dihedral style as one of its
 coefficients.  The dihedral style used in the dihedral_coeff command
-or read from a restart file is not recognized. 
-
-<DT><I>Dihedral coeffs are not set</I> 
-
-<DD>No dihedral coefficients have been assigned in the data file or via
-the dihedral_coeff command. 
-
-<DT><I>Dihedral style hybrid cannot have hybrid as an argument</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dihedral style hybrid cannot have none as an argument</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dihedral style hybrid cannot use same dihedral style twice</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dihedral/improper extent > half of periodic box length</I> 
-
-<DD>This error was detected by the neigh_modify check yes setting.  It is
+or read from a restart file is not recognized.</dd>
+<dt><em>Dihedral coeffs are not set</em></dt>
+<dd>No dihedral coefficients have been assigned in the data file or via
+the dihedral_coeff command.</dd>
+<dt><em>Dihedral style hybrid cannot have hybrid as an argument</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dihedral style hybrid cannot have none as an argument</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dihedral style hybrid cannot use same dihedral style twice</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dihedral/improper extent &gt; half of periodic box length</em></dt>
+<dd>This error was detected by the neigh_modify check yes setting.  It is
 an error because the dihedral atoms are so far apart it is ambiguous
-how it should be defined. 
-
-<DT><I>Dihedral_coeff command before dihedral_style is defined</I> 
-
-<DD>Coefficients cannot be set in the data file or via the dihedral_coeff
-command until an dihedral_style has been assigned. 
-
-<DT><I>Dihedral_coeff command before simulation box is defined</I> 
-
-<DD>The dihedral_coeff command cannot be used before a read_data,
-read_restart, or create_box command. 
-
-<DT><I>Dihedral_coeff command when no dihedrals allowed</I> 
-
-<DD>The chosen atom style does not allow for dihedrals to be defined. 
-
-<DT><I>Dihedral_style command when no dihedrals allowed</I> 
-
-<DD>The chosen atom style does not allow for dihedrals to be defined. 
-
-<DT><I>Dihedrals assigned incorrectly</I> 
-
-<DD>Dihedrals read in from the data file were not assigned correctly to
+how it should be defined.</dd>
+<dt><em>Dihedral_coeff command before dihedral_style is defined</em></dt>
+<dd>Coefficients cannot be set in the data file or via the dihedral_coeff
+command until an dihedral_style has been assigned.</dd>
+<dt><em>Dihedral_coeff command before simulation box is defined</em></dt>
+<dd>The dihedral_coeff command cannot be used before a read_data,
+read_restart, or create_box command.</dd>
+<dt><em>Dihedral_coeff command when no dihedrals allowed</em></dt>
+<dd>The chosen atom style does not allow for dihedrals to be defined.</dd>
+<dt><em>Dihedral_style command when no dihedrals allowed</em></dt>
+<dd>The chosen atom style does not allow for dihedrals to be defined.</dd>
+<dt><em>Dihedrals assigned incorrectly</em></dt>
+<dd>Dihedrals read in from the data file were not assigned correctly to
 atoms.  This means there is something invalid about the topology
-definitions. 
-
-<DT><I>Dihedrals defined but no dihedral types</I> 
-
-<DD>The data file header lists dihedrals but no dihedral types. 
-
-<DT><I>Dimension command after simulation box is defined</I> 
-
-<DD>The dimension command cannot be used after a read_data,
-read_restart, or create_box command. 
-
-<DT><I>Dispersion PPPMDisp order has been reduced below minorder</I> 
-
-<DD>The default minimum order is 2.  This can be reset by the
-kspace_modify minorder command. 
-
-<DT><I>Displace_atoms command before simulation box is defined</I> 
-
-<DD>The displace_atoms command cannot be used before a read_data,
-read_restart, or create_box command. 
-
-<DT><I>Distance must be > 0 for compute event/displace</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Divide by 0 in influence function</I> 
-
-<DD>This should not normally occur.  It is likely a problem with your
-model. 
-
-<DT><I>Divide by 0 in influence function of pair peri/lps</I> 
-
-<DD>This should not normally occur.  It is likely a problem with your
-model. 
-
-<DT><I>Divide by 0 in variable formula</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Domain too large for neighbor bins</I> 
-
-<DD>The domain has become extremely large so that neighbor bins cannot be
+definitions.</dd>
+<dt><em>Dihedrals defined but no dihedral types</em></dt>
+<dd>The data file header lists dihedrals but no dihedral types.</dd>
+<dt><em>Dimension command after simulation box is defined</em></dt>
+<dd>The dimension command cannot be used after a read_data,
+read_restart, or create_box command.</dd>
+<dt><em>Dispersion PPPMDisp order has been reduced below minorder</em></dt>
+<dd>The default minimum order is 2.  This can be reset by the
+kspace_modify minorder command.</dd>
+<dt><em>Displace_atoms command before simulation box is defined</em></dt>
+<dd>The displace_atoms command cannot be used before a read_data,
+read_restart, or create_box command.</dd>
+<dt><em>Distance must be &gt; 0 for compute event/displace</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Divide by 0 in influence function</em></dt>
+<dd>This should not normally occur.  It is likely a problem with your
+model.</dd>
+<dt><em>Divide by 0 in influence function of pair peri/lps</em></dt>
+<dd>This should not normally occur.  It is likely a problem with your
+model.</dd>
+<dt><em>Divide by 0 in variable formula</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Domain too large for neighbor bins</em></dt>
+<dd>The domain has become extremely large so that neighbor bins cannot be
 used.  Most likely, one or more atoms have been blown out of the
-simulation box to a great distance. 
-
-<DT><I>Double precision is not supported on this accelerator</I> 
-
-<DD>Self-explanatory 
-
-<DT><I>Dump cfg arguments can not mix xs|ys|zs with xsu|ysu|zsu</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump cfg arguments must start with 'mass type xs ys zs' or 'mass type xsu ysu zsu'</I> 
-
-<DD>This is a requirement of the CFG output format.  See the dump cfg doc
-page for more details. 
-
-<DT><I>Dump cfg requires one snapshot per file</I> 
-
-<DD>Use the wildcard "*" character in the filename. 
-
-<DT><I>Dump custom and fix not computed at compatible times</I> 
-
-<DD>The fix must produce per-atom quantities on timesteps that dump custom
-needs them. 
-
-<DT><I>Dump custom compute does not calculate per-atom array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump custom compute does not calculate per-atom vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump custom compute does not compute per-atom info</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump custom compute vector is accessed out-of-range</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump custom fix does not compute per-atom array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump custom fix does not compute per-atom info</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump custom fix does not compute per-atom vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump custom fix vector is accessed out-of-range</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump custom variable is not atom-style variable</I> 
-
-<DD>Only atom-style variables generate per-atom quantities, needed for
-dump output. 
-
-<DT><I>Dump dcd of non-matching # of atoms</I> 
-
-<DD>Every snapshot written by dump dcd must contain the same # of atoms. 
-
-<DT><I>Dump dcd requires sorting by atom ID</I> 
-
-<DD>Use the dump_modify sort command to enable this. 
-
-<DT><I>Dump every variable returned a bad timestep</I> 
-
-<DD>The variable must return a timestep greater than the current timestep. 
-
-<DT><I>Dump file MPI-IO output not allowed with % in filename</I> 
-
-<DD>This is because a % signifies one file per processor and MPI-IO
-creates one large file for all processors. 
-
-<DT><I>Dump file does not contain requested snapshot</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump file is incorrectly formatted</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump image bond not allowed with no bond types</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump image cannot perform sorting</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump image persp option is not yet supported</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump image requires one snapshot per file</I> 
-
-<DD>Use a "*" in the filename. 
-
-<DT><I>Dump local and fix not computed at compatible times</I> 
-
-<DD>The fix must produce per-atom quantities on timesteps that dump local
-needs them. 
-
-<DT><I>Dump local attributes contain no compute or fix</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump local cannot sort by atom ID</I> 
-
-<DD>This is because dump local does not really dump per-atom info. 
-
-<DT><I>Dump local compute does not calculate local array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump local compute does not calculate local vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump local compute does not compute local info</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump local compute vector is accessed out-of-range</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump local count is not consistent across input fields</I> 
-
-<DD>Every column of output must be the same length. 
-
-<DT><I>Dump local fix does not compute local array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump local fix does not compute local info</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump local fix does not compute local vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump local fix vector is accessed out-of-range</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump modify bcolor not allowed with no bond types</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump modify bdiam not allowed with no bond types</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump modify compute ID does not compute per-atom array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump modify compute ID does not compute per-atom info</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump modify compute ID does not compute per-atom vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump modify compute ID vector is not large enough</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump modify element names do not match atom types</I> 
-
-<DD>Number of element names must equal number of atom types. 
-
-<DT><I>Dump modify fix ID does not compute per-atom array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump modify fix ID does not compute per-atom info</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump modify fix ID does not compute per-atom vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump modify fix ID vector is not large enough</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump modify variable is not atom-style variable</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump sort column is invalid</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump xtc requires sorting by atom ID</I> 
-
-<DD>Use the dump_modify sort command to enable this. 
-
-<DT><I>Dump_modify buffer yes not allowed for this style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump_modify format string is too short</I> 
-
-<DD>There are more fields to be dumped in a line of output than your
-format string specifies. 
-
-<DT><I>Dump_modify region ID does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dumping an atom property that isn't allocated</I> 
-
-<DD>The chosen atom style does not define the per-atom quantity being
-dumped. 
-
-<DT><I>Duplicate fields in read_dump command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Duplicate particle in PeriDynamic bond - simulation box is too small</I> 
-
-<DD>This is likely because your box length is shorter than 2 times
-the bond length. 
-
-<DT><I>Electronic temperature dropped below zero</I> 
-
-<DD>Something has gone wrong with the fix ttm electron temperature model. 
-
-<DT><I>Empty brackets in variable</I> 
-
-<DD>There is no variable syntax that uses empty brackets.  Check
-the variable doc page. 
-
-<DT><I>Energy was not tallied on needed timestep</I> 
-
-<DD>You are using a thermo keyword that requires potentials to
-have tallied energy, but they didn't on this timestep.  See the
-variable doc page for ideas on how to make this work. 
-
-<DT><I>Epsilon or sigma reference not set by pair style in PPPMDisp</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Epsilon or sigma reference not set by pair style in ewald/n</I> 
-
-<DD>The pair style is not providing the needed epsilon or sigma values. 
-
-<DT><I>Error in vdw spline: inner radius > outer radius</I> 
-
-<DD>A pre-tabulated spline is invalid.  Likely a problem with the
-potential parameters. 
-
-<DT><I>Failed to allocate %ld bytes for array %s</I> 
-
-<DD>Your LAMMPS simulation has run out of memory.  You need to run a
-smaller simulation or on more processors. 
-
-<DT><I>Failed to open FFmpeg pipeline to file %s</I> 
-
-<DD>The specified file cannot be opened.  Check that the path and name are
-correct and writable and that the FFmpeg executable can be found and run. 
-
-<DT><I>Failed to reallocate %ld bytes for array %s</I> 
-
-<DD>Your LAMMPS simulation has run out of memory.  You need to run a
-smaller simulation or on more processors. 
-
-<DT><I>Fewer SRD bins than processors in some dimension</I> 
-
-<DD>This is not allowed.  Make your SRD bin size smaller. 
-
-<DT><I>File variable could not read value</I> 
-
-<DD>Check the file assigned to the variable. 
-
-<DT><I>Final box dimension due to fix deform is < 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix %s does not allow use of dynamic group</I> 
-
-<DD>Dynamic groups have not yet been enabled for this fix. 
-
-<DT><I>Fix ID for compute chunk/atom does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ID for compute erotate/rigid does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ID for compute ke/rigid does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ID for compute reduce does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ID for compute slice does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ID for fix ave/atom does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ID for fix ave/chunk does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ID for fix ave/correlate does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ID for fix ave/histo does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ID for fix ave/spatial does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ID for fix ave/time does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ID for fix store/state does not exist</I> 
-
-<DD>Self-explanatory 
-
-<DT><I>Fix ID for fix vector does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ID for read_data does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ID for velocity does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ID must be alphanumeric or underscore characters</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix SRD: bad bin assignment for SRD advection</I> 
-
-<DD>Something has gone wrong in your SRD model; try using more
-conservative settings. 
-
-<DT><I>Fix SRD: bad search bin assignment</I> 
-
-<DD>Something has gone wrong in your SRD model; try using more
-conservative settings. 
-
-<DT><I>Fix SRD: bad stencil bin for big particle</I> 
-
-<DD>Something has gone wrong in your SRD model; try using more
-conservative settings. 
-
-<DT><I>Fix SRD: too many big particles in bin</I> 
-
-<DD>Reset the ATOMPERBIN parameter at the top of fix_srd.cpp
-to a larger value, and re-compile the code. 
-
-<DT><I>Fix SRD: too many walls in bin</I> 
-
-<DD>This should not happen unless your system has been setup incorrectly. 
-
-<DT><I>Fix adapt interface to this pair style not supported</I> 
-
-<DD>New coding for the pair style would need to be done. 
-
-<DT><I>Fix adapt kspace style does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix adapt pair style does not exist</I> 
-
-<DD>Self-explanatory 
-
-<DT><I>Fix adapt pair style param not supported</I> 
-
-<DD>The pair style does not know about the parameter you specified. 
-
-<DT><I>Fix adapt requires atom attribute charge</I> 
-
-<DD>The atom style being used does not specify an atom charge. 
-
-<DT><I>Fix adapt requires atom attribute diameter</I> 
-
-<DD>The atom style being used does not specify an atom diameter. 
-
-<DT><I>Fix adapt type pair range is not valid for pair hybrid sub-style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix append/atoms requires a lattice be defined</I> 
-
-<DD>Use the lattice command for this purpose. 
-
-<DT><I>Fix ave/atom compute array is accessed out-of-range</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/atom compute does not calculate a per-atom array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/atom compute does not calculate a per-atom vector</I> 
-
-<DD>A compute used by fix ave/atom must generate per-atom values. 
-
-<DT><I>Fix ave/atom compute does not calculate per-atom values</I> 
-
-<DD>A compute used by fix ave/atom must generate per-atom values. 
-
-<DT><I>Fix ave/atom fix array is accessed out-of-range</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/atom fix does not calculate a per-atom array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/atom fix does not calculate a per-atom vector</I> 
-
-<DD>A fix used by fix ave/atom must generate per-atom values. 
-
-<DT><I>Fix ave/atom fix does not calculate per-atom values</I> 
-
-<DD>A fix used by fix ave/atom must generate per-atom values. 
-
-<DT><I>Fix ave/atom variable is not atom-style variable</I> 
-
-<DD>A variable used by fix ave/atom must generate per-atom values. 
-
-<DT><I>Fix ave/chunk compute does not calculate a per-atom array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/chunk compute does not calculate a per-atom vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/chunk compute does not calculate per-atom values</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/chunk compute vector is accessed out-of-range</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/chunk does not use chunk/atom compute</I> 
-
-<DD>The specified conpute is not for a compute chunk/atom command. 
-
-<DT><I>Fix ave/chunk fix does not calculate a per-atom array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/chunk fix does not calculate a per-atom vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/chunk fix does not calculate per-atom values</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/chunk fix vector is accessed out-of-range</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/chunk variable is not atom-style variable</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/correlate compute does not calculate a scalar</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/correlate compute does not calculate a vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/correlate compute vector is accessed out-of-range</I> 
-
-<DD>The index for the vector is out of bounds. 
-
-<DT><I>Fix ave/correlate fix does not calculate a scalar</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/correlate fix does not calculate a vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/correlate fix vector is accessed out-of-range</I> 
-
-<DD>The index for the vector is out of bounds. 
-
-<DT><I>Fix ave/correlate variable is not equal-style variable</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/histo cannot input local values in scalar mode</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/histo cannot input per-atom values in scalar mode</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/histo compute array is accessed out-of-range</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/histo compute does not calculate a global array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/histo compute does not calculate a global scalar</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/histo compute does not calculate a global vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/histo compute does not calculate a local array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/histo compute does not calculate a local vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/histo compute does not calculate a per-atom array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/histo compute does not calculate a per-atom vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/histo compute does not calculate local values</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/histo compute does not calculate per-atom values</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/histo compute vector is accessed out-of-range</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/histo fix array is accessed out-of-range</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/histo fix does not calculate a global array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/histo fix does not calculate a global scalar</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/histo fix does not calculate a global vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/histo fix does not calculate a local array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/histo fix does not calculate a local vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/histo fix does not calculate a per-atom array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/histo fix does not calculate a per-atom vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/histo fix does not calculate local values</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/histo fix does not calculate per-atom values</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/histo fix vector is accessed out-of-range</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/histo input is invalid compute</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/histo input is invalid fix</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/histo input is invalid variable</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/histo inputs are not all global, peratom, or local</I> 
-
-<DD>All inputs in a single fix ave/histo command must be of the
-same style. 
-
-<DT><I>Fix ave/spatial compute does not calculate a per-atom array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/spatial compute does not calculate a per-atom vector</I> 
-
-<DD>A compute used by fix ave/spatial must generate per-atom values. 
-
-<DT><I>Fix ave/spatial compute does not calculate per-atom values</I> 
-
-<DD>A compute used by fix ave/spatial must generate per-atom values. 
-
-<DT><I>Fix ave/spatial compute vector is accessed out-of-range</I> 
-
-<DD>The index for the vector is out of bounds. 
-
-<DT><I>Fix ave/spatial fix does not calculate a per-atom array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/spatial fix does not calculate a per-atom vector</I> 
-
-<DD>A fix used by fix ave/spatial must generate per-atom values. 
-
-<DT><I>Fix ave/spatial fix does not calculate per-atom values</I> 
-
-<DD>A fix used by fix ave/spatial must generate per-atom values. 
-
-<DT><I>Fix ave/spatial fix vector is accessed out-of-range</I> 
-
-<DD>The index for the vector is out of bounds. 
-
-<DT><I>Fix ave/spatial for triclinic boxes requires units reduced</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/spatial settings invalid with changing box size</I> 
-
-<DD>If the box size changes, only the units reduced option can be
-used. 
-
-<DT><I>Fix ave/spatial variable is not atom-style variable</I> 
-
-<DD>A variable used by fix ave/spatial must generate per-atom values. 
-
-<DT><I>Fix ave/time cannot set output array intensive/extensive from these inputs</I> 
-
-<DD>One of more of the vector inputs has individual elements which are
+simulation box to a great distance.</dd>
+<dt><em>Double precision is not supported on this accelerator</em></dt>
+<dd>Self-explanatory</dd>
+<dt><em>Dump cfg arguments can not mix xs|ys|zs with xsu|ysu|zsu</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump cfg arguments must start with &#8216;mass type xs ys zs&#8217; or &#8216;mass type xsu ysu zsu&#8217;</em></dt>
+<dd>This is a requirement of the CFG output format.  See the dump cfg doc
+page for more details.</dd>
+<dt><em>Dump cfg requires one snapshot per file</em></dt>
+<dd>Use the wildcard &#8220;*&#8221; character in the filename.</dd>
+<dt><em>Dump custom and fix not computed at compatible times</em></dt>
+<dd>The fix must produce per-atom quantities on timesteps that dump custom
+needs them.</dd>
+<dt><em>Dump custom compute does not calculate per-atom array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump custom compute does not calculate per-atom vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump custom compute does not compute per-atom info</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump custom compute vector is accessed out-of-range</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump custom fix does not compute per-atom array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump custom fix does not compute per-atom info</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump custom fix does not compute per-atom vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump custom fix vector is accessed out-of-range</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump custom variable is not atom-style variable</em></dt>
+<dd>Only atom-style variables generate per-atom quantities, needed for
+dump output.</dd>
+<dt><em>Dump dcd of non-matching # of atoms</em></dt>
+<dd>Every snapshot written by dump dcd must contain the same # of atoms.</dd>
+<dt><em>Dump dcd requires sorting by atom ID</em></dt>
+<dd>Use the dump_modify sort command to enable this.</dd>
+<dt><em>Dump every variable returned a bad timestep</em></dt>
+<dd>The variable must return a timestep greater than the current timestep.</dd>
+<dt><em>Dump file MPI-IO output not allowed with % in filename</em></dt>
+<dd>This is because a % signifies one file per processor and MPI-IO
+creates one large file for all processors.</dd>
+<dt><em>Dump file does not contain requested snapshot</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump file is incorrectly formatted</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump image bond not allowed with no bond types</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump image cannot perform sorting</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump image persp option is not yet supported</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump image requires one snapshot per file</em></dt>
+<dd>Use a &#8220;*&#8221; in the filename.</dd>
+<dt><em>Dump local and fix not computed at compatible times</em></dt>
+<dd>The fix must produce per-atom quantities on timesteps that dump local
+needs them.</dd>
+<dt><em>Dump local attributes contain no compute or fix</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump local cannot sort by atom ID</em></dt>
+<dd>This is because dump local does not really dump per-atom info.</dd>
+<dt><em>Dump local compute does not calculate local array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump local compute does not calculate local vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump local compute does not compute local info</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump local compute vector is accessed out-of-range</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump local count is not consistent across input fields</em></dt>
+<dd>Every column of output must be the same length.</dd>
+<dt><em>Dump local fix does not compute local array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump local fix does not compute local info</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump local fix does not compute local vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump local fix vector is accessed out-of-range</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump modify bcolor not allowed with no bond types</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump modify bdiam not allowed with no bond types</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump modify compute ID does not compute per-atom array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump modify compute ID does not compute per-atom info</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump modify compute ID does not compute per-atom vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump modify compute ID vector is not large enough</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump modify element names do not match atom types</em></dt>
+<dd>Number of element names must equal number of atom types.</dd>
+<dt><em>Dump modify fix ID does not compute per-atom array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump modify fix ID does not compute per-atom info</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump modify fix ID does not compute per-atom vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump modify fix ID vector is not large enough</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump modify variable is not atom-style variable</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump sort column is invalid</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump xtc requires sorting by atom ID</em></dt>
+<dd>Use the dump_modify sort command to enable this.</dd>
+<dt><em>Dump_modify buffer yes not allowed for this style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump_modify format string is too short</em></dt>
+<dd>There are more fields to be dumped in a line of output than your
+format string specifies.</dd>
+<dt><em>Dump_modify region ID does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dumping an atom property that isn&#8217;t allocated</em></dt>
+<dd>The chosen atom style does not define the per-atom quantity being
+dumped.</dd>
+<dt><em>Duplicate fields in read_dump command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Duplicate particle in PeriDynamic bond - simulation box is too small</em></dt>
+<dd>This is likely because your box length is shorter than 2 times
+the bond length.</dd>
+<dt><em>Electronic temperature dropped below zero</em></dt>
+<dd>Something has gone wrong with the fix ttm electron temperature model.</dd>
+<dt><em>Empty brackets in variable</em></dt>
+<dd>There is no variable syntax that uses empty brackets.  Check
+the variable doc page.</dd>
+<dt><em>Energy was not tallied on needed timestep</em></dt>
+<dd>You are using a thermo keyword that requires potentials to
+have tallied energy, but they didn&#8217;t on this timestep.  See the
+variable doc page for ideas on how to make this work.</dd>
+<dt><em>Epsilon or sigma reference not set by pair style in PPPMDisp</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Epsilon or sigma reference not set by pair style in ewald/n</em></dt>
+<dd>The pair style is not providing the needed epsilon or sigma values.</dd>
+<dt><em>Error in vdw spline: inner radius &gt; outer radius</em></dt>
+<dd>A pre-tabulated spline is invalid.  Likely a problem with the
+potential parameters.</dd>
+<dt><em>Failed to allocate %ld bytes for array %s</em></dt>
+<dd>Your LAMMPS simulation has run out of memory.  You need to run a
+smaller simulation or on more processors.</dd>
+<dt><em>Failed to open FFmpeg pipeline to file %s</em></dt>
+<dd>The specified file cannot be opened.  Check that the path and name are
+correct and writable and that the FFmpeg executable can be found and run.</dd>
+<dt><em>Failed to reallocate %ld bytes for array %s</em></dt>
+<dd>Your LAMMPS simulation has run out of memory.  You need to run a
+smaller simulation or on more processors.</dd>
+<dt><em>Fewer SRD bins than processors in some dimension</em></dt>
+<dd>This is not allowed.  Make your SRD bin size smaller.</dd>
+<dt><em>File variable could not read value</em></dt>
+<dd>Check the file assigned to the variable.</dd>
+<dt><em>Final box dimension due to fix deform is &lt; 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix %s does not allow use of dynamic group</em></dt>
+<dd>Dynamic groups have not yet been enabled for this fix.</dd>
+<dt><em>Fix ID for compute chunk/atom does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ID for compute erotate/rigid does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ID for compute ke/rigid does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ID for compute reduce does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ID for compute slice does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ID for fix ave/atom does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ID for fix ave/chunk does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ID for fix ave/correlate does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ID for fix ave/histo does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ID for fix ave/spatial does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ID for fix ave/time does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ID for fix store/state does not exist</em></dt>
+<dd>Self-explanatory</dd>
+<dt><em>Fix ID for fix vector does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ID for read_data does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ID for velocity does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ID must be alphanumeric or underscore characters</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix SRD: bad bin assignment for SRD advection</em></dt>
+<dd>Something has gone wrong in your SRD model; try using more
+conservative settings.</dd>
+<dt><em>Fix SRD: bad search bin assignment</em></dt>
+<dd>Something has gone wrong in your SRD model; try using more
+conservative settings.</dd>
+<dt><em>Fix SRD: bad stencil bin for big particle</em></dt>
+<dd>Something has gone wrong in your SRD model; try using more
+conservative settings.</dd>
+<dt><em>Fix SRD: too many big particles in bin</em></dt>
+<dd>Reset the ATOMPERBIN parameter at the top of fix_srd.cpp
+to a larger value, and re-compile the code.</dd>
+<dt><em>Fix SRD: too many walls in bin</em></dt>
+<dd>This should not happen unless your system has been setup incorrectly.</dd>
+<dt><em>Fix adapt interface to this pair style not supported</em></dt>
+<dd>New coding for the pair style would need to be done.</dd>
+<dt><em>Fix adapt kspace style does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix adapt pair style does not exist</em></dt>
+<dd>Self-explanatory</dd>
+<dt><em>Fix adapt pair style param not supported</em></dt>
+<dd>The pair style does not know about the parameter you specified.</dd>
+<dt><em>Fix adapt requires atom attribute charge</em></dt>
+<dd>The atom style being used does not specify an atom charge.</dd>
+<dt><em>Fix adapt requires atom attribute diameter</em></dt>
+<dd>The atom style being used does not specify an atom diameter.</dd>
+<dt><em>Fix adapt type pair range is not valid for pair hybrid sub-style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix append/atoms requires a lattice be defined</em></dt>
+<dd>Use the lattice command for this purpose.</dd>
+<dt><em>Fix ave/atom compute array is accessed out-of-range</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/atom compute does not calculate a per-atom array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/atom compute does not calculate a per-atom vector</em></dt>
+<dd>A compute used by fix ave/atom must generate per-atom values.</dd>
+<dt><em>Fix ave/atom compute does not calculate per-atom values</em></dt>
+<dd>A compute used by fix ave/atom must generate per-atom values.</dd>
+<dt><em>Fix ave/atom fix array is accessed out-of-range</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/atom fix does not calculate a per-atom array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/atom fix does not calculate a per-atom vector</em></dt>
+<dd>A fix used by fix ave/atom must generate per-atom values.</dd>
+<dt><em>Fix ave/atom fix does not calculate per-atom values</em></dt>
+<dd>A fix used by fix ave/atom must generate per-atom values.</dd>
+<dt><em>Fix ave/atom variable is not atom-style variable</em></dt>
+<dd>A variable used by fix ave/atom must generate per-atom values.</dd>
+<dt><em>Fix ave/chunk compute does not calculate a per-atom array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/chunk compute does not calculate a per-atom vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/chunk compute does not calculate per-atom values</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/chunk compute vector is accessed out-of-range</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/chunk does not use chunk/atom compute</em></dt>
+<dd>The specified conpute is not for a compute chunk/atom command.</dd>
+<dt><em>Fix ave/chunk fix does not calculate a per-atom array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/chunk fix does not calculate a per-atom vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/chunk fix does not calculate per-atom values</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/chunk fix vector is accessed out-of-range</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/chunk variable is not atom-style variable</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/correlate compute does not calculate a scalar</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/correlate compute does not calculate a vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/correlate compute vector is accessed out-of-range</em></dt>
+<dd>The index for the vector is out of bounds.</dd>
+<dt><em>Fix ave/correlate fix does not calculate a scalar</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/correlate fix does not calculate a vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/correlate fix vector is accessed out-of-range</em></dt>
+<dd>The index for the vector is out of bounds.</dd>
+<dt><em>Fix ave/correlate variable is not equal-style variable</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/histo cannot input local values in scalar mode</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/histo cannot input per-atom values in scalar mode</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/histo compute array is accessed out-of-range</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/histo compute does not calculate a global array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/histo compute does not calculate a global scalar</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/histo compute does not calculate a global vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/histo compute does not calculate a local array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/histo compute does not calculate a local vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/histo compute does not calculate a per-atom array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/histo compute does not calculate a per-atom vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/histo compute does not calculate local values</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/histo compute does not calculate per-atom values</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/histo compute vector is accessed out-of-range</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/histo fix array is accessed out-of-range</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/histo fix does not calculate a global array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/histo fix does not calculate a global scalar</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/histo fix does not calculate a global vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/histo fix does not calculate a local array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/histo fix does not calculate a local vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/histo fix does not calculate a per-atom array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/histo fix does not calculate a per-atom vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/histo fix does not calculate local values</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/histo fix does not calculate per-atom values</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/histo fix vector is accessed out-of-range</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/histo input is invalid compute</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/histo input is invalid fix</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/histo input is invalid variable</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/histo inputs are not all global, peratom, or local</em></dt>
+<dd>All inputs in a single fix ave/histo command must be of the
+same style.</dd>
+<dt><em>Fix ave/spatial compute does not calculate a per-atom array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/spatial compute does not calculate a per-atom vector</em></dt>
+<dd>A compute used by fix ave/spatial must generate per-atom values.</dd>
+<dt><em>Fix ave/spatial compute does not calculate per-atom values</em></dt>
+<dd>A compute used by fix ave/spatial must generate per-atom values.</dd>
+<dt><em>Fix ave/spatial compute vector is accessed out-of-range</em></dt>
+<dd>The index for the vector is out of bounds.</dd>
+<dt><em>Fix ave/spatial fix does not calculate a per-atom array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/spatial fix does not calculate a per-atom vector</em></dt>
+<dd>A fix used by fix ave/spatial must generate per-atom values.</dd>
+<dt><em>Fix ave/spatial fix does not calculate per-atom values</em></dt>
+<dd>A fix used by fix ave/spatial must generate per-atom values.</dd>
+<dt><em>Fix ave/spatial fix vector is accessed out-of-range</em></dt>
+<dd>The index for the vector is out of bounds.</dd>
+<dt><em>Fix ave/spatial for triclinic boxes requires units reduced</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/spatial settings invalid with changing box size</em></dt>
+<dd>If the box size changes, only the units reduced option can be
+used.</dd>
+<dt><em>Fix ave/spatial variable is not atom-style variable</em></dt>
+<dd>A variable used by fix ave/spatial must generate per-atom values.</dd>
+<dt><em>Fix ave/time cannot set output array intensive/extensive from these inputs</em></dt>
+<dd>One of more of the vector inputs has individual elements which are
 flagged as intensive or extensive.  Such an input cannot be flagged as
-all intensive/extensive when turned into an array by fix ave/time. 
-
-<DT><I>Fix ave/time cannot use variable with vector mode</I> 
-
-<DD>Variables produce scalar values. 
-
-<DT><I>Fix ave/time columns are inconsistent lengths</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/time compute array is accessed out-of-range</I> 
-
-<DD>An index for the array is out of bounds. 
-
-<DT><I>Fix ave/time compute does not calculate a scalar</I> 
-
-<DD>Self-explantory. 
-
-<DT><I>Fix ave/time compute does not calculate a vector</I> 
-
-<DD>Self-explantory. 
-
-<DT><I>Fix ave/time compute does not calculate an array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/time compute vector is accessed out-of-range</I> 
-
-<DD>The index for the vector is out of bounds. 
-
-<DT><I>Fix ave/time fix array cannot be variable length</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/time fix array is accessed out-of-range</I> 
-
-<DD>An index for the array is out of bounds. 
-
-<DT><I>Fix ave/time fix does not calculate a scalar</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/time fix does not calculate a vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/time fix does not calculate an array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/time fix vector cannot be variable length</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ave/time fix vector is accessed out-of-range</I> 
-
-<DD>The index for the vector is out of bounds. 
-
-<DT><I>Fix ave/time variable is not equal-style variable</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix balance rcb cannot be used with comm_style brick</I> 
-
-<DD>Comm_style tiled must be used instead. 
-
-<DT><I>Fix balance shift string is invalid</I> 
-
-<DD>The string can only contain the characters "x", "y", or "z". 
-
-<DT><I>Fix bond/break needs ghost atoms from further away</I> 
-
-<DD>This is because the fix needs to walk bonds to a certain distance to
+all intensive/extensive when turned into an array by fix ave/time.</dd>
+<dt><em>Fix ave/time cannot use variable with vector mode</em></dt>
+<dd>Variables produce scalar values.</dd>
+<dt><em>Fix ave/time columns are inconsistent lengths</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/time compute array is accessed out-of-range</em></dt>
+<dd>An index for the array is out of bounds.</dd>
+<dt><em>Fix ave/time compute does not calculate a scalar</em></dt>
+<dd>Self-explantory.</dd>
+<dt><em>Fix ave/time compute does not calculate a vector</em></dt>
+<dd>Self-explantory.</dd>
+<dt><em>Fix ave/time compute does not calculate an array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/time compute vector is accessed out-of-range</em></dt>
+<dd>The index for the vector is out of bounds.</dd>
+<dt><em>Fix ave/time fix array cannot be variable length</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/time fix array is accessed out-of-range</em></dt>
+<dd>An index for the array is out of bounds.</dd>
+<dt><em>Fix ave/time fix does not calculate a scalar</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/time fix does not calculate a vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/time fix does not calculate an array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/time fix vector cannot be variable length</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ave/time fix vector is accessed out-of-range</em></dt>
+<dd>The index for the vector is out of bounds.</dd>
+<dt><em>Fix ave/time variable is not equal-style variable</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix balance rcb cannot be used with comm_style brick</em></dt>
+<dd>Comm_style tiled must be used instead.</dd>
+<dt><em>Fix balance shift string is invalid</em></dt>
+<dd>The string can only contain the characters &#8220;x&#8221;, &#8220;y&#8221;, or &#8220;z&#8221;.</dd>
+<dt><em>Fix bond/break needs ghost atoms from further away</em></dt>
+<dd>This is because the fix needs to walk bonds to a certain distance to
 acquire needed info, The comm_modify cutoff command can be used to
-extend the communication range. 
-
-<DT><I>Fix bond/create angle type is invalid</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix bond/create cutoff is longer than pairwise cutoff</I> 
-
-<DD>This is not allowed because bond creation is done using the
-pairwise neighbor list. 
-
-<DT><I>Fix bond/create dihedral type is invalid</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix bond/create improper type is invalid</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix bond/create induced too many angles/dihedrals/impropers per atom</I> 
-
-<DD>See the read_data command for info on setting the "extra angle per
-atom", etc header values to allow for additional angles, etc to be
-formed. 
-
-<DT><I>Fix bond/create needs ghost atoms from further away</I> 
-
-<DD>This is because the fix needs to walk bonds to a certain distance to
+extend the communication range.</dd>
+<dt><em>Fix bond/create angle type is invalid</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix bond/create cutoff is longer than pairwise cutoff</em></dt>
+<dd>This is not allowed because bond creation is done using the
+pairwise neighbor list.</dd>
+<dt><em>Fix bond/create dihedral type is invalid</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix bond/create improper type is invalid</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix bond/create induced too many angles/dihedrals/impropers per atom</em></dt>
+<dd>See the read_data command for info on setting the &#8220;extra angle per
+atom&#8221;, etc header values to allow for additional angles, etc to be
+formed.</dd>
+<dt><em>Fix bond/create needs ghost atoms from further away</em></dt>
+<dd>This is because the fix needs to walk bonds to a certain distance to
 acquire needed info, The comm_modify cutoff command can be used to
-extend the communication range. 
-
-<DT><I>Fix bond/swap cannot use dihedral or improper styles</I> 
-
-<DD>These styles cannot be defined when using this fix. 
-
-<DT><I>Fix bond/swap requires pair and bond styles</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix bond/swap requires special_bonds = 0,1,1</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix box/relax generated negative box length</I> 
-
-<DD>The pressure being applied is likely too large.  Try applying
-it incrementally, to build to the high pressure. 
-
-<DT><I>Fix command before simulation box is defined</I> 
-
-<DD>The fix command cannot be used before a read_data, read_restart, or
-create_box command. 
-
-<DT><I>Fix deform cannot use yz variable with xy</I> 
-
-<DD>The yz setting cannot be a variable if xy deformation is also
+extend the communication range.</dd>
+<dt><em>Fix bond/swap cannot use dihedral or improper styles</em></dt>
+<dd>These styles cannot be defined when using this fix.</dd>
+<dt><em>Fix bond/swap requires pair and bond styles</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix bond/swap requires special_bonds = 0,1,1</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix box/relax generated negative box length</em></dt>
+<dd>The pressure being applied is likely too large.  Try applying
+it incrementally, to build to the high pressure.</dd>
+<dt><em>Fix command before simulation box is defined</em></dt>
+<dd>The fix command cannot be used before a read_data, read_restart, or
+create_box command.</dd>
+<dt><em>Fix deform cannot use yz variable with xy</em></dt>
+<dd>The yz setting cannot be a variable if xy deformation is also
 specified.  This is because LAMMPS cannot determine if the yz setting
-will induce a box flip which would be invalid if xy is also changing. 
-
-<DT><I>Fix deform is changing yz too much with xy</I> 
-
-<DD>When both yz and xy are changing, it induces changes in xz if the
+will induce a box flip which would be invalid if xy is also changing.</dd>
+<dt><em>Fix deform is changing yz too much with xy</em></dt>
+<dd>When both yz and xy are changing, it induces changes in xz if the
 box must flip from one tilt extreme to another.  Thus it is not
-allowed for yz to grow so much that a flip is induced. 
-
-<DT><I>Fix deform tilt factors require triclinic box</I> 
-
-<DD>Cannot deform the tilt factors of a simulation box unless it
-is a triclinic (non-orthogonal) box. 
-
-<DT><I>Fix deform volume setting is invalid</I> 
-
-<DD>Cannot use volume style unless other dimensions are being controlled. 
-
-<DT><I>Fix deposit and fix rigid/small not using same molecule template ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix deposit and fix shake not using same molecule template ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix deposit molecule must have atom types</I> 
-
-<DD>The defined molecule does not specify atom types. 
-
-<DT><I>Fix deposit molecule must have coordinates</I> 
-
-<DD>The defined molecule does not specify coordinates. 
-
-<DT><I>Fix deposit molecule template ID must be same as atom_style template ID</I> 
-
-<DD>When using atom_style template, you cannot deposit molecules that are
-not in that template. 
-
-<DT><I>Fix deposit region cannot be dynamic</I> 
-
-<DD>Only static regions can be used with fix deposit. 
-
-<DT><I>Fix deposit region does not support a bounding box</I> 
-
-<DD>Not all regions represent bounded volumes.  You cannot use
-such a region with the fix deposit command. 
-
-<DT><I>Fix deposit shake fix does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix efield requires atom attribute q or mu</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Fix efield with dipoles cannot use atom-style variables</I> 
-
-<DD>This option is not supported. 
-
-<DT><I>Fix evaporate molecule requires atom attribute molecule</I> 
-
-<DD>The atom style being used does not define a molecule ID. 
-
-<DT><I>Fix external callback function not set</I> 
-
-<DD>This must be done by an external program in order to use this fix. 
-
-<DT><I>Fix for fix ave/atom not computed at compatible time</I> 
-
-<DD>Fixes generate their values on specific timesteps.  Fix ave/atom is
-requesting a value on a non-allowed timestep. 
-
-<DT><I>Fix for fix ave/chunk not computed at compatible time</I> 
-
-<DD>Fixes generate their values on specific timesteps.  Fix ave/chunk is
-requesting a value on a non-allowed timestep. 
-
-<DT><I>Fix for fix ave/correlate not computed at compatible time</I> 
-
-<DD>Fixes generate their values on specific timesteps.  Fix ave/correlate
-is requesting a value on a non-allowed timestep. 
-
-<DT><I>Fix for fix ave/histo not computed at compatible time</I> 
-
-<DD>Fixes generate their values on specific timesteps.  Fix ave/histo is
-requesting a value on a non-allowed timestep. 
-
-<DT><I>Fix for fix ave/spatial not computed at compatible time</I> 
-
-<DD>Fixes generate their values on specific timesteps.  Fix ave/spatial is
-requesting a value on a non-allowed timestep. 
-
-<DT><I>Fix for fix ave/time not computed at compatible time</I> 
-
-<DD>Fixes generate their values on specific timesteps.  Fix ave/time
-is requesting a value on a non-allowed timestep. 
-
-<DT><I>Fix for fix store/state not computed at compatible time</I> 
-
-<DD>Fixes generate their values on specific timesteps.  Fix store/state
-is requesting a value on a non-allowed timestep. 
-
-<DT><I>Fix for fix vector not computed at compatible time</I> 
-
-<DD>Fixes generate their values on specific timesteps.  Fix vector is
-requesting a value on a non-allowed timestep. 
-
-<DT><I>Fix freeze requires atom attribute torque</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Fix gcmc and fix shake not using same molecule template ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix gcmc cannot exchange individual atoms belonging to a molecule</I> 
-
-<DD>This is an error since you should not delete only one atom of a
+allowed for yz to grow so much that a flip is induced.</dd>
+<dt><em>Fix deform tilt factors require triclinic box</em></dt>
+<dd>Cannot deform the tilt factors of a simulation box unless it
+is a triclinic (non-orthogonal) box.</dd>
+<dt><em>Fix deform volume setting is invalid</em></dt>
+<dd>Cannot use volume style unless other dimensions are being controlled.</dd>
+<dt><em>Fix deposit and fix rigid/small not using same molecule template ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix deposit and fix shake not using same molecule template ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix deposit molecule must have atom types</em></dt>
+<dd>The defined molecule does not specify atom types.</dd>
+<dt><em>Fix deposit molecule must have coordinates</em></dt>
+<dd>The defined molecule does not specify coordinates.</dd>
+<dt><em>Fix deposit molecule template ID must be same as atom_style template ID</em></dt>
+<dd>When using atom_style template, you cannot deposit molecules that are
+not in that template.</dd>
+<dt><em>Fix deposit region cannot be dynamic</em></dt>
+<dd>Only static regions can be used with fix deposit.</dd>
+<dt><em>Fix deposit region does not support a bounding box</em></dt>
+<dd>Not all regions represent bounded volumes.  You cannot use
+such a region with the fix deposit command.</dd>
+<dt><em>Fix deposit shake fix does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix efield requires atom attribute q or mu</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Fix efield with dipoles cannot use atom-style variables</em></dt>
+<dd>This option is not supported.</dd>
+<dt><em>Fix evaporate molecule requires atom attribute molecule</em></dt>
+<dd>The atom style being used does not define a molecule ID.</dd>
+<dt><em>Fix external callback function not set</em></dt>
+<dd>This must be done by an external program in order to use this fix.</dd>
+<dt><em>Fix for fix ave/atom not computed at compatible time</em></dt>
+<dd>Fixes generate their values on specific timesteps.  Fix ave/atom is
+requesting a value on a non-allowed timestep.</dd>
+<dt><em>Fix for fix ave/chunk not computed at compatible time</em></dt>
+<dd>Fixes generate their values on specific timesteps.  Fix ave/chunk is
+requesting a value on a non-allowed timestep.</dd>
+<dt><em>Fix for fix ave/correlate not computed at compatible time</em></dt>
+<dd>Fixes generate their values on specific timesteps.  Fix ave/correlate
+is requesting a value on a non-allowed timestep.</dd>
+<dt><em>Fix for fix ave/histo not computed at compatible time</em></dt>
+<dd>Fixes generate their values on specific timesteps.  Fix ave/histo is
+requesting a value on a non-allowed timestep.</dd>
+<dt><em>Fix for fix ave/spatial not computed at compatible time</em></dt>
+<dd>Fixes generate their values on specific timesteps.  Fix ave/spatial is
+requesting a value on a non-allowed timestep.</dd>
+<dt><em>Fix for fix ave/time not computed at compatible time</em></dt>
+<dd>Fixes generate their values on specific timesteps.  Fix ave/time
+is requesting a value on a non-allowed timestep.</dd>
+<dt><em>Fix for fix store/state not computed at compatible time</em></dt>
+<dd>Fixes generate their values on specific timesteps.  Fix store/state
+is requesting a value on a non-allowed timestep.</dd>
+<dt><em>Fix for fix vector not computed at compatible time</em></dt>
+<dd>Fixes generate their values on specific timesteps.  Fix vector is
+requesting a value on a non-allowed timestep.</dd>
+<dt><em>Fix freeze requires atom attribute torque</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Fix gcmc and fix shake not using same molecule template ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix gcmc cannot exchange individual atoms belonging to a molecule</em></dt>
+<dd>This is an error since you should not delete only one atom of a
 molecule.  The user has specified atomic (non-molecular) gas
-exchanges, but an atom belonging to a molecule could be deleted. 
-
-<DT><I>Fix gcmc does not (yet) work with atom_style template</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix gcmc molecule command requires that atoms have molecule attributes</I> 
-
-<DD>Should not choose the gcmc molecule feature if no molecules are being
-simulated. The general molecule flag is off, but gcmc's molecule flag
-is on. 
-
-<DT><I>Fix gcmc molecule must have atom types</I> 
-
-<DD>The defined molecule does not specify atom types. 
-
-<DT><I>Fix gcmc molecule must have coordinates</I> 
-
-<DD>The defined molecule does not specify coordinates. 
-
-<DT><I>Fix gcmc molecule template ID must be same as atom_style template ID</I> 
-
-<DD>When using atom_style template, you cannot insert molecules that are
-not in that template. 
-
-<DT><I>Fix gcmc ran out of available atom IDs</I> 
-
-<DD>See the setting for tagint in the src/lmptype.h file. 
-
-<DT><I>Fix gcmc ran out of available molecule IDs</I> 
-
-<DD>See the setting for tagint in the src/lmptype.h file. 
-
-<DT><I>Fix gcmc region cannot be dynamic</I> 
-
-<DD>Only static regions can be used with fix gcmc. 
-
-<DT><I>Fix gcmc region does not support a bounding box</I> 
-
-<DD>Not all regions represent bounded volumes.  You cannot use
-such a region with the fix gcmc command. 
-
-<DT><I>Fix gcmc region extends outside simulation box</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix gcmc shake fix does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix gld c coefficients must be >= 0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix gld needs more prony series coefficients</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix gld prony terms must be > 0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix gld series type must be pprony for now</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix gld start temperature must be >= 0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix gld stop temperature must be >= 0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix gld tau coefficients must be > 0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix heat group has no atoms</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix heat kinetic energy of an atom went negative</I> 
-
-<DD>This will cause the velocity rescaling about to be performed by fix
-heat to be invalid. 
-
-<DT><I>Fix heat kinetic energy went negative</I> 
-
-<DD>This will cause the velocity rescaling about to be performed by fix
-heat to be invalid. 
-
-<DT><I>Fix in variable not computed at compatible time</I> 
-
-<DD>Fixes generate their values on specific timesteps.  The variable is
-requesting the values on a non-allowed timestep. 
-
-<DT><I>Fix langevin angmom is not yet implemented with kokkos</I> 
-
-<DD>This option is not yet available. 
-
-<DT><I>Fix langevin angmom requires atom style ellipsoid</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix langevin angmom requires extended particles</I> 
-
-<DD>This fix option cannot be used with point paritlces. 
-
-<DT><I>Fix langevin omega is not yet implemented with kokkos</I> 
-
-<DD>This option is not yet available. 
-
-<DT><I>Fix langevin omega requires atom style sphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix langevin omega requires extended particles</I> 
-
-<DD>One of the particles has radius 0.0. 
-
-<DT><I>Fix langevin period must be > 0.0</I> 
-
-<DD>The time window for temperature relaxation must be > 0 
-
-<DT><I>Fix langevin variable returned negative temperature</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix momentum group has no atoms</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix move cannot define z or vz variable for 2d problem</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix move cannot rotate aroung non z-axis for 2d problem</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix move cannot set linear z motion for 2d problem</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix move cannot set wiggle z motion for 2d problem</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix msst compute ID does not compute potential energy</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix msst compute ID does not compute pressure</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix msst compute ID does not compute temperature</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix msst requires a periodic box</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix msst tscale must satisfy 0 <= tscale < 1</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix npt/nph has tilted box too far in one step - periodic cell is too far from equilibrium state</I> 
-
-<DD>Self-explanatory.  The change in the box tilt is too extreme
-on a short timescale. 
-
-<DT><I>Fix nve/asphere requires extended particles</I> 
-
-<DD>This fix can only be used for particles with a shape setting. 
-
-<DT><I>Fix nve/asphere/noforce requires atom style ellipsoid</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix nve/asphere/noforce requires extended particles</I> 
-
-<DD>One of the particles is not an ellipsoid. 
-
-<DT><I>Fix nve/body requires atom style body</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix nve/body requires bodies</I> 
-
-<DD>This fix can only be used for particles that are bodies. 
-
-<DT><I>Fix nve/line can only be used for 2d simulations</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix nve/line requires atom style line</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix nve/line requires line particles</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix nve/sphere requires atom attribute mu</I> 
-
-<DD>An atom style with this attribute is needed. 
-
-<DT><I>Fix nve/sphere requires atom style sphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix nve/sphere requires extended particles</I> 
-
-<DD>This fix can only be used for particles of a finite size. 
-
-<DT><I>Fix nve/tri can only be used for 3d simulations</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix nve/tri requires atom style tri</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix nve/tri requires tri particles</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix nvt/nph/npt asphere requires extended particles</I> 
-
-<DD>The shape setting for a particle in the fix group has shape = 0.0,
-which means it is a point particle. 
-
-<DT><I>Fix nvt/nph/npt sphere requires atom style sphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix nvt/npt/nph damping parameters must be > 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix nvt/npt/nph dilate group ID does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix nvt/sphere requires extended particles</I> 
-
-<DD>This fix can only be used for particles of a finite size. 
-
-<DT><I>Fix orient/fcc file open failed</I> 
-
-<DD>The fix orient/fcc command could not open a specified file. 
-
-<DT><I>Fix orient/fcc file read failed</I> 
-
-<DD>The fix orient/fcc command could not read the needed parameters from a
-specified file. 
-
-<DT><I>Fix orient/fcc found self twice</I> 
-
-<DD>The neighbor lists used by fix orient/fcc are messed up.  If this
+exchanges, but an atom belonging to a molecule could be deleted.</dd>
+<dt><em>Fix gcmc does not (yet) work with atom_style template</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix gcmc molecule command requires that atoms have molecule attributes</em></dt>
+<dd>Should not choose the gcmc molecule feature if no molecules are being
+simulated. The general molecule flag is off, but gcmc&#8217;s molecule flag
+is on.</dd>
+<dt><em>Fix gcmc molecule must have atom types</em></dt>
+<dd>The defined molecule does not specify atom types.</dd>
+<dt><em>Fix gcmc molecule must have coordinates</em></dt>
+<dd>The defined molecule does not specify coordinates.</dd>
+<dt><em>Fix gcmc molecule template ID must be same as atom_style template ID</em></dt>
+<dd>When using atom_style template, you cannot insert molecules that are
+not in that template.</dd>
+<dt><em>Fix gcmc ran out of available atom IDs</em></dt>
+<dd>See the setting for tagint in the src/lmptype.h file.</dd>
+<dt><em>Fix gcmc ran out of available molecule IDs</em></dt>
+<dd>See the setting for tagint in the src/lmptype.h file.</dd>
+<dt><em>Fix gcmc region cannot be dynamic</em></dt>
+<dd>Only static regions can be used with fix gcmc.</dd>
+<dt><em>Fix gcmc region does not support a bounding box</em></dt>
+<dd>Not all regions represent bounded volumes.  You cannot use
+such a region with the fix gcmc command.</dd>
+<dt><em>Fix gcmc region extends outside simulation box</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix gcmc shake fix does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix gld c coefficients must be &gt;= 0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix gld needs more prony series coefficients</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix gld prony terms must be &gt; 0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix gld series type must be pprony for now</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix gld start temperature must be &gt;= 0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix gld stop temperature must be &gt;= 0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix gld tau coefficients must be &gt; 0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix heat group has no atoms</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix heat kinetic energy of an atom went negative</em></dt>
+<dd>This will cause the velocity rescaling about to be performed by fix
+heat to be invalid.</dd>
+<dt><em>Fix heat kinetic energy went negative</em></dt>
+<dd>This will cause the velocity rescaling about to be performed by fix
+heat to be invalid.</dd>
+<dt><em>Fix in variable not computed at compatible time</em></dt>
+<dd>Fixes generate their values on specific timesteps.  The variable is
+requesting the values on a non-allowed timestep.</dd>
+<dt><em>Fix langevin angmom is not yet implemented with kokkos</em></dt>
+<dd>This option is not yet available.</dd>
+<dt><em>Fix langevin angmom requires atom style ellipsoid</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix langevin angmom requires extended particles</em></dt>
+<dd>This fix option cannot be used with point paritlces.</dd>
+<dt><em>Fix langevin omega is not yet implemented with kokkos</em></dt>
+<dd>This option is not yet available.</dd>
+<dt><em>Fix langevin omega requires atom style sphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix langevin omega requires extended particles</em></dt>
+<dd>One of the particles has radius 0.0.</dd>
+<dt><em>Fix langevin period must be &gt; 0.0</em></dt>
+<dd>The time window for temperature relaxation must be &gt; 0</dd>
+<dt><em>Fix langevin variable returned negative temperature</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix momentum group has no atoms</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix move cannot define z or vz variable for 2d problem</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix move cannot rotate aroung non z-axis for 2d problem</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix move cannot set linear z motion for 2d problem</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix move cannot set wiggle z motion for 2d problem</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix msst compute ID does not compute potential energy</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix msst compute ID does not compute pressure</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix msst compute ID does not compute temperature</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix msst requires a periodic box</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix msst tscale must satisfy 0 &lt;= tscale &lt; 1</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix npt/nph has tilted box too far in one step - periodic cell is too far from equilibrium state</em></dt>
+<dd>Self-explanatory.  The change in the box tilt is too extreme
+on a short timescale.</dd>
+<dt><em>Fix nve/asphere requires extended particles</em></dt>
+<dd>This fix can only be used for particles with a shape setting.</dd>
+<dt><em>Fix nve/asphere/noforce requires atom style ellipsoid</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix nve/asphere/noforce requires extended particles</em></dt>
+<dd>One of the particles is not an ellipsoid.</dd>
+<dt><em>Fix nve/body requires atom style body</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix nve/body requires bodies</em></dt>
+<dd>This fix can only be used for particles that are bodies.</dd>
+<dt><em>Fix nve/line can only be used for 2d simulations</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix nve/line requires atom style line</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix nve/line requires line particles</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix nve/sphere requires atom attribute mu</em></dt>
+<dd>An atom style with this attribute is needed.</dd>
+<dt><em>Fix nve/sphere requires atom style sphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix nve/sphere requires extended particles</em></dt>
+<dd>This fix can only be used for particles of a finite size.</dd>
+<dt><em>Fix nve/tri can only be used for 3d simulations</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix nve/tri requires atom style tri</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix nve/tri requires tri particles</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix nvt/nph/npt asphere requires extended particles</em></dt>
+<dd>The shape setting for a particle in the fix group has shape = 0.0,
+which means it is a point particle.</dd>
+<dt><em>Fix nvt/nph/npt sphere requires atom style sphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix nvt/npt/nph damping parameters must be &gt; 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix nvt/npt/nph dilate group ID does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix nvt/sphere requires extended particles</em></dt>
+<dd>This fix can only be used for particles of a finite size.</dd>
+<dt><em>Fix orient/fcc file open failed</em></dt>
+<dd>The fix orient/fcc command could not open a specified file.</dd>
+<dt><em>Fix orient/fcc file read failed</em></dt>
+<dd>The fix orient/fcc command could not read the needed parameters from a
+specified file.</dd>
+<dt><em>Fix orient/fcc found self twice</em></dt>
+<dd>The neighbor lists used by fix orient/fcc are messed up.  If this
 error occurs, it is likely a bug, so send an email to the
-<A HREF = "http://lammps.sandia.gov/authors.html">developers</A>. 
-
-<DT><I>Fix peri neigh does not exist</I> 
-
-<DD>Somehow a fix that the pair style defines has been deleted. 
-
-<DT><I>Fix pour and fix rigid/small not using same molecule template ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix pour and fix shake not using same molecule template ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix pour insertion count per timestep is 0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix pour molecule must have atom types</I> 
-
-<DD>The defined molecule does not specify atom types. 
-
-<DT><I>Fix pour molecule must have coordinates</I> 
-
-<DD>The defined molecule does not specify coordinates. 
-
-<DT><I>Fix pour molecule template ID must be same as atom style template ID</I> 
-
-<DD>When using atom_style template, you cannot pour molecules that are
-not in that template. 
-
-<DT><I>Fix pour polydisperse fractions do not sum to 1.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix pour region ID does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix pour region cannot be dynamic</I> 
-
-<DD>Only static regions can be used with fix pour. 
-
-<DT><I>Fix pour region does not support a bounding box</I> 
-
-<DD>Not all regions represent bounded volumes.  You cannot use
-such a region with the fix pour command. 
-
-<DT><I>Fix pour requires atom attributes radius, rmass</I> 
-
-<DD>The atom style defined does not have these attributes. 
-
-<DT><I>Fix pour rigid fix does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix pour shake fix does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix press/berendsen damping parameters must be > 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix property/atom cannot specify mol twice</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix property/atom cannot specify q twice</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix property/atom mol when atom_style already has molecule attribute</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix property/atom q when atom_style already has charge attribute</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix property/atom vector name already exists</I> 
-
-<DD>The name for an integer or floating-point vector must be unique. 
-
-<DT><I>Fix qeq has negative upper Taper radius cutoff</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix qeq/comb group has no atoms</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix qeq/comb requires atom attribute q</I> 
-
-<DD>An atom style with charge must be used to perform charge equilibration. 
-
-<DT><I>Fix qeq/dynamic group has no atoms</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix qeq/dynamic requires atom attribute q</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix qeq/point group has no atoms</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix qeq/point has insufficient QEq matrix size</I> 
-
-<DD>Occurs when number of neighbor atoms for an atom increased too much
+<a class="reference external" href="http://lammps.sandia.gov/authors.html">developers</a>.</dd>
+<dt><em>Fix peri neigh does not exist</em></dt>
+<dd>Somehow a fix that the pair style defines has been deleted.</dd>
+<dt><em>Fix pour and fix rigid/small not using same molecule template ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix pour and fix shake not using same molecule template ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix pour insertion count per timestep is 0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix pour molecule must have atom types</em></dt>
+<dd>The defined molecule does not specify atom types.</dd>
+<dt><em>Fix pour molecule must have coordinates</em></dt>
+<dd>The defined molecule does not specify coordinates.</dd>
+<dt><em>Fix pour molecule template ID must be same as atom style template ID</em></dt>
+<dd>When using atom_style template, you cannot pour molecules that are
+not in that template.</dd>
+<dt><em>Fix pour polydisperse fractions do not sum to 1.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix pour region ID does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix pour region cannot be dynamic</em></dt>
+<dd>Only static regions can be used with fix pour.</dd>
+<dt><em>Fix pour region does not support a bounding box</em></dt>
+<dd>Not all regions represent bounded volumes.  You cannot use
+such a region with the fix pour command.</dd>
+<dt><em>Fix pour requires atom attributes radius, rmass</em></dt>
+<dd>The atom style defined does not have these attributes.</dd>
+<dt><em>Fix pour rigid fix does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix pour shake fix does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix press/berendsen damping parameters must be &gt; 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix property/atom cannot specify mol twice</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix property/atom cannot specify q twice</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix property/atom mol when atom_style already has molecule attribute</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix property/atom q when atom_style already has charge attribute</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix property/atom vector name already exists</em></dt>
+<dd>The name for an integer or floating-point vector must be unique.</dd>
+<dt><em>Fix qeq has negative upper Taper radius cutoff</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix qeq/comb group has no atoms</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix qeq/comb requires atom attribute q</em></dt>
+<dd>An atom style with charge must be used to perform charge equilibration.</dd>
+<dt><em>Fix qeq/dynamic group has no atoms</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix qeq/dynamic requires atom attribute q</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix qeq/point group has no atoms</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix qeq/point has insufficient QEq matrix size</em></dt>
+<dd>Occurs when number of neighbor atoms for an atom increased too much
 during a run.  Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and
-recompile. 
-
-<DT><I>Fix qeq/point requires atom attribute q</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix qeq/shielded group has no atoms</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix qeq/shielded has insufficient QEq matrix size</I> 
-
-<DD>Occurs when number of neighbor atoms for an atom increased too much
+recompile.</dd>
+<dt><em>Fix qeq/point requires atom attribute q</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix qeq/shielded group has no atoms</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix qeq/shielded has insufficient QEq matrix size</em></dt>
+<dd>Occurs when number of neighbor atoms for an atom increased too much
 during a run.  Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and
-recompile. 
-
-<DT><I>Fix qeq/shielded requires atom attribute q</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix qeq/slater could not extract params from pair coul/streitz</I> 
-
-<DD>This should not happen unless pair coul/streitz has been altered. 
-
-<DT><I>Fix qeq/slater group has no atoms</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix qeq/slater has insufficient QEq matrix size</I> 
-
-<DD>Occurs when number of neighbor atoms for an atom increased too much
+recompile.</dd>
+<dt><em>Fix qeq/shielded requires atom attribute q</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix qeq/slater could not extract params from pair coul/streitz</em></dt>
+<dd>This should not happen unless pair coul/streitz has been altered.</dd>
+<dt><em>Fix qeq/slater group has no atoms</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix qeq/slater has insufficient QEq matrix size</em></dt>
+<dd>Occurs when number of neighbor atoms for an atom increased too much
 during a run.  Increase SAFE_ZONE and MIN_CAP in fix_qeq.h and
-recompile. 
-
-<DT><I>Fix qeq/slater requires atom attribute q</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix reax/bonds numbonds > nsbmax_most</I> 
-
-<DD>The limit of the number of bonds expected by the ReaxFF force field
-was exceeded. 
-
-<DT><I>Fix recenter group has no atoms</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix restrain requires an atom map, see atom_modify</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix rigid atom has non-zero image flag in a non-periodic dimension</I> 
-
-<DD>Image flags for non-periodic dimensions should not be set. 
-
-<DT><I>Fix rigid file has no lines</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix rigid langevin period must be > 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix rigid molecule requires atom attribute molecule</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix rigid npt/nph dilate group ID does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix rigid npt/nph does not yet allow triclinic box</I> 
-
-<DD>This is a current restriction in LAMMPS. 
-
-<DT><I>Fix rigid npt/nph period must be > 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix rigid npt/small t_chain should not be less than 1</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix rigid npt/small t_order must be 3 or 5</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix rigid nvt/npt/nph damping parameters must be > 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix rigid nvt/small t_chain should not be less than 1</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix rigid nvt/small t_iter should not be less than 1</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix rigid nvt/small t_order must be 3 or 5</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix rigid xy torque cannot be on for 2d simulation</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix rigid z force cannot be on for 2d simulation</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix rigid/npt period must be > 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix rigid/npt temperature order must be 3 or 5</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix rigid/npt/small period must be > 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix rigid/nvt period must be > 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix rigid/nvt temperature order must be 3 or 5</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix rigid/nvt/small period must be > 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix rigid/small atom has non-zero image flag in a non-periodic dimension</I> 
-
-<DD>Image flags for non-periodic dimensions should not be set. 
-
-<DT><I>Fix rigid/small langevin period must be > 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix rigid/small molecule must have atom types</I> 
-
-<DD>The defined molecule does not specify atom types. 
-
-<DT><I>Fix rigid/small molecule must have coordinates</I> 
-
-<DD>The defined molecule does not specify coordinates. 
-
-<DT><I>Fix rigid/small npt/nph period must be > 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix rigid/small nvt/npt/nph damping parameters must be > 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix rigid/small nvt/npt/nph dilate group ID does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix rigid/small requires an atom map, see atom_modify</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix rigid/small requires atom attribute molecule</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix rigid: Bad principal moments</I> 
-
-<DD>The principal moments of inertia computed for a rigid body
-are not within the required tolerances. 
-
-<DT><I>Fix shake cannot be used with minimization</I> 
-
-<DD>Cannot use fix shake while doing an energy minimization since
-it turns off bonds that should contribute to the energy. 
-
-<DT><I>Fix shake molecule template must have shake info</I> 
-
-<DD>The defined molecule does not specify SHAKE information. 
-
-<DT><I>Fix spring couple group ID does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix srd can only currently be used with comm_style brick</I> 
-
-<DD>This is a current restriction in LAMMPS. 
-
-<DT><I>Fix srd lamda must be >= 0.6 of SRD grid size</I> 
-
-<DD>This is a requirement for accuracy reasons. 
-
-<DT><I>Fix srd no-slip requires atom attribute torque</I> 
-
-<DD>This is because the SRD collisions will impart torque to the solute
-particles. 
-
-<DT><I>Fix srd requires SRD particles all have same mass</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix srd requires ghost atoms store velocity</I> 
-
-<DD>Use the comm_modify vel yes command to enable this. 
-
-<DT><I>Fix srd requires newton pair on</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix store/state compute array is accessed out-of-range</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix store/state compute does not calculate a per-atom array</I> 
-
-<DD>The compute calculates a per-atom vector. 
-
-<DT><I>Fix store/state compute does not calculate a per-atom vector</I> 
-
-<DD>The compute calculates a per-atom vector. 
-
-<DT><I>Fix store/state compute does not calculate per-atom values</I> 
-
-<DD>Computes that calculate global or local quantities cannot be used
-with fix store/state. 
-
-<DT><I>Fix store/state fix array is accessed out-of-range</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix store/state fix does not calculate a per-atom array</I> 
-
-<DD>The fix calculates a per-atom vector. 
-
-<DT><I>Fix store/state fix does not calculate a per-atom vector</I> 
-
-<DD>The fix calculates a per-atom array. 
-
-<DT><I>Fix store/state fix does not calculate per-atom values</I> 
-
-<DD>Fixes that calculate global or local quantities cannot be used with
-fix store/state. 
-
-<DT><I>Fix store/state for atom property that isn't allocated</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix store/state variable is not atom-style variable</I> 
-
-<DD>Only atom-style variables calculate per-atom quantities. 
-
-<DT><I>Fix temp/berendsen period must be > 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix temp/berendsen variable returned negative temperature</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix temp/csvr is not compatible with fix shake</I> 
-
-<DD>These two commands cannot currently be used toghether. 
-
-<DT><I>Fix temp/csvr variable returned negative temperature</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix temp/rescale variable returned negative temperature</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix tfmc displacement length must be > 0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix tfmc is not compatible with fix shake</I> 
-
-<DD>These two commands cannot currently be used together. 
-
-<DT><I>Fix tfmc temperature must be > 0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix thermal/conductivity swap value must be positive</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix tmd must come after integration fixes</I> 
-
-<DD>Any fix tmd command must appear in the input script after all time
+recompile.</dd>
+<dt><em>Fix qeq/slater requires atom attribute q</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix reax/bonds numbonds &gt; nsbmax_most</em></dt>
+<dd>The limit of the number of bonds expected by the ReaxFF force field
+was exceeded.</dd>
+<dt><em>Fix recenter group has no atoms</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix restrain requires an atom map, see atom_modify</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix rigid atom has non-zero image flag in a non-periodic dimension</em></dt>
+<dd>Image flags for non-periodic dimensions should not be set.</dd>
+<dt><em>Fix rigid file has no lines</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix rigid langevin period must be &gt; 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix rigid molecule requires atom attribute molecule</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix rigid npt/nph dilate group ID does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix rigid npt/nph does not yet allow triclinic box</em></dt>
+<dd>This is a current restriction in LAMMPS.</dd>
+<dt><em>Fix rigid npt/nph period must be &gt; 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix rigid npt/small t_chain should not be less than 1</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix rigid npt/small t_order must be 3 or 5</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix rigid nvt/npt/nph damping parameters must be &gt; 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix rigid nvt/small t_chain should not be less than 1</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix rigid nvt/small t_iter should not be less than 1</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix rigid nvt/small t_order must be 3 or 5</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix rigid xy torque cannot be on for 2d simulation</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix rigid z force cannot be on for 2d simulation</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix rigid/npt period must be &gt; 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix rigid/npt temperature order must be 3 or 5</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix rigid/npt/small period must be &gt; 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix rigid/nvt period must be &gt; 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix rigid/nvt temperature order must be 3 or 5</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix rigid/nvt/small period must be &gt; 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix rigid/small atom has non-zero image flag in a non-periodic dimension</em></dt>
+<dd>Image flags for non-periodic dimensions should not be set.</dd>
+<dt><em>Fix rigid/small langevin period must be &gt; 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix rigid/small molecule must have atom types</em></dt>
+<dd>The defined molecule does not specify atom types.</dd>
+<dt><em>Fix rigid/small molecule must have coordinates</em></dt>
+<dd>The defined molecule does not specify coordinates.</dd>
+<dt><em>Fix rigid/small npt/nph period must be &gt; 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix rigid/small nvt/npt/nph damping parameters must be &gt; 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix rigid/small nvt/npt/nph dilate group ID does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix rigid/small requires an atom map, see atom_modify</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix rigid/small requires atom attribute molecule</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix rigid: Bad principal moments</em></dt>
+<dd>The principal moments of inertia computed for a rigid body
+are not within the required tolerances.</dd>
+<dt><em>Fix shake cannot be used with minimization</em></dt>
+<dd>Cannot use fix shake while doing an energy minimization since
+it turns off bonds that should contribute to the energy.</dd>
+<dt><em>Fix shake molecule template must have shake info</em></dt>
+<dd>The defined molecule does not specify SHAKE information.</dd>
+<dt><em>Fix spring couple group ID does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix srd can only currently be used with comm_style brick</em></dt>
+<dd>This is a current restriction in LAMMPS.</dd>
+<dt><em>Fix srd lamda must be &gt;= 0.6 of SRD grid size</em></dt>
+<dd>This is a requirement for accuracy reasons.</dd>
+<dt><em>Fix srd no-slip requires atom attribute torque</em></dt>
+<dd>This is because the SRD collisions will impart torque to the solute
+particles.</dd>
+<dt><em>Fix srd requires SRD particles all have same mass</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix srd requires ghost atoms store velocity</em></dt>
+<dd>Use the comm_modify vel yes command to enable this.</dd>
+<dt><em>Fix srd requires newton pair on</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix store/state compute array is accessed out-of-range</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix store/state compute does not calculate a per-atom array</em></dt>
+<dd>The compute calculates a per-atom vector.</dd>
+<dt><em>Fix store/state compute does not calculate a per-atom vector</em></dt>
+<dd>The compute calculates a per-atom vector.</dd>
+<dt><em>Fix store/state compute does not calculate per-atom values</em></dt>
+<dd>Computes that calculate global or local quantities cannot be used
+with fix store/state.</dd>
+<dt><em>Fix store/state fix array is accessed out-of-range</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix store/state fix does not calculate a per-atom array</em></dt>
+<dd>The fix calculates a per-atom vector.</dd>
+<dt><em>Fix store/state fix does not calculate a per-atom vector</em></dt>
+<dd>The fix calculates a per-atom array.</dd>
+<dt><em>Fix store/state fix does not calculate per-atom values</em></dt>
+<dd>Fixes that calculate global or local quantities cannot be used with
+fix store/state.</dd>
+<dt><em>Fix store/state for atom property that isn&#8217;t allocated</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix store/state variable is not atom-style variable</em></dt>
+<dd>Only atom-style variables calculate per-atom quantities.</dd>
+<dt><em>Fix temp/berendsen period must be &gt; 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix temp/berendsen variable returned negative temperature</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix temp/csvr is not compatible with fix shake</em></dt>
+<dd>These two commands cannot currently be used toghether.</dd>
+<dt><em>Fix temp/csvr variable returned negative temperature</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix temp/rescale variable returned negative temperature</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix tfmc displacement length must be &gt; 0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix tfmc is not compatible with fix shake</em></dt>
+<dd>These two commands cannot currently be used together.</dd>
+<dt><em>Fix tfmc temperature must be &gt; 0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix thermal/conductivity swap value must be positive</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix tmd must come after integration fixes</em></dt>
+<dd>Any fix tmd command must appear in the input script after all time
 integration fixes (nve, nvt, npt).  See the fix tmd documentation for
-details. 
-
-<DT><I>Fix ttm electron temperatures must be > 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ttm electronic_density must be > 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ttm electronic_specific_heat must be > 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ttm electronic_thermal_conductivity must be >= 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ttm gamma_p must be > 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ttm gamma_s must be >= 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ttm number of nodes must be > 0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix ttm v_0 must be >= 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix used in compute chunk/atom not computed at compatible time</I> 
-
-<DD>The chunk/atom compute cannot query the output of the fix on a timestep
-it is needed. 
-
-<DT><I>Fix used in compute reduce not computed at compatible time</I> 
-
-<DD>Fixes generate their values on specific timesteps.  Compute reduce is
-requesting a value on a non-allowed timestep. 
-
-<DT><I>Fix used in compute slice not computed at compatible time</I> 
-
-<DD>Fixes generate their values on specific timesteps.  Compute slice is
-requesting a value on a non-allowed timestep. 
-
-<DT><I>Fix vector cannot set output array intensive/extensive from these inputs</I> 
-
-<DD>The inputs to the command have conflicting intensive/extensive attributes.
-You need to use more than one fix vector command. 
-
-<DT><I>Fix vector compute does not calculate a scalar</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix vector compute does not calculate a vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix vector compute vector is accessed out-of-range</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix vector fix does not calculate a scalar</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix vector fix does not calculate a vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix vector fix vector is accessed out-of-range</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix vector variable is not equal-style variable</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix viscosity swap value must be positive</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix viscosity vtarget value must be positive</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix wall cutoff <= 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix wall/colloid requires atom style sphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix wall/colloid requires extended particles</I> 
-
-<DD>One of the particles has radius 0.0. 
-
-<DT><I>Fix wall/gran is incompatible with Pair style</I> 
-
-<DD>Must use a granular pair style to define the parameters needed for
-this fix. 
-
-<DT><I>Fix wall/gran requires atom style sphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix wall/piston command only available at zlo</I> 
-
-<DD>The face keyword must be zlo. 
-
-<DT><I>Fix wall/region colloid requires atom style sphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix wall/region colloid requires extended particles</I> 
-
-<DD>One of the particles has radius 0.0. 
-
-<DT><I>Fix wall/region cutoff <= 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix_modify pressure ID does not compute pressure</I> 
-
-<DD>The compute ID assigned to the fix must compute pressure. 
-
-<DT><I>Fix_modify temperature ID does not compute temperature</I> 
-
-<DD>The compute ID assigned to the fix must compute temperature. 
-
-<DT><I>For triclinic deformation, specified target stress must be hydrostatic</I> 
-
-<DD>Triclinic pressure control is allowed using the tri keyword, but
-non-hydrostatic pressure control can not be used in this case. 
-
-<DT><I>Found no restart file matching pattern</I> 
-
-<DD>When using a "*" in the restart file name, no matching file was found. 
-
-<DT><I>GPU library not compiled for this accelerator</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>GPU package does not (yet) work with atom_style template</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>GPU particle split must be set to 1 for this pair style.</I> 
-
-<DD>For this pair style, you cannot run part of the force calculation on
-the host.  See the package command. 
-
-<DT><I>GPU split param must be positive for hybrid pair styles</I> 
-
-<DD>See the package gpu command. 
-
-<DT><I>Ghost velocity forward comm not yet implemented with Kokkos</I> 
-
-<DD>This is a current restriction. 
-
-<DT><I>Gmask function in equal-style variable formula</I> 
-
-<DD>Gmask is per-atom operation. 
-
-<DT><I>Gravity changed since fix pour was created</I> 
-
-<DD>The gravity vector defined by fix gravity must be static. 
-
-<DT><I>Gravity must point in -y to use with fix pour in 2d</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Gravity must point in -z to use with fix pour in 3d</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Grmask function in equal-style variable formula</I> 
-
-<DD>Grmask is per-atom operation. 
-
-<DT><I>Group ID does not exist</I> 
-
-<DD>A group ID used in the group command does not exist. 
-
-<DT><I>Group ID in variable formula does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Group all cannot be made dynamic</I> 
-
-<DD>This operation is not allowed. 
-
-<DT><I>Group command before simulation box is defined</I> 
-
-<DD>The group command cannot be used before a read_data, read_restart, or
-create_box command. 
-
-<DT><I>Group dynamic cannot reference itself</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Group dynamic parent group cannot be dynamic</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Group dynamic parent group does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Group region ID does not exist</I> 
-
-<DD>A region ID used in the group command does not exist. 
-
-<DT><I>If read_dump purges it cannot replace or trim</I> 
-
-<DD>These operations are not compatible.  See the read_dump doc
-page for details. 
-
-<DT><I>Illegal ... command</I> 
-
-<DD>Self-explanatory.  Check the input script syntax and compare to the
+details.</dd>
+<dt><em>Fix ttm electron temperatures must be &gt; 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ttm electronic_density must be &gt; 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ttm electronic_specific_heat must be &gt; 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ttm electronic_thermal_conductivity must be &gt;= 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ttm gamma_p must be &gt; 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ttm gamma_s must be &gt;= 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ttm number of nodes must be &gt; 0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix ttm v_0 must be &gt;= 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix used in compute chunk/atom not computed at compatible time</em></dt>
+<dd>The chunk/atom compute cannot query the output of the fix on a timestep
+it is needed.</dd>
+<dt><em>Fix used in compute reduce not computed at compatible time</em></dt>
+<dd>Fixes generate their values on specific timesteps.  Compute reduce is
+requesting a value on a non-allowed timestep.</dd>
+<dt><em>Fix used in compute slice not computed at compatible time</em></dt>
+<dd>Fixes generate their values on specific timesteps.  Compute slice is
+requesting a value on a non-allowed timestep.</dd>
+<dt><em>Fix vector cannot set output array intensive/extensive from these inputs</em></dt>
+<dd>The inputs to the command have conflicting intensive/extensive attributes.
+You need to use more than one fix vector command.</dd>
+<dt><em>Fix vector compute does not calculate a scalar</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix vector compute does not calculate a vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix vector compute vector is accessed out-of-range</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix vector fix does not calculate a scalar</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix vector fix does not calculate a vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix vector fix vector is accessed out-of-range</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix vector variable is not equal-style variable</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix viscosity swap value must be positive</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix viscosity vtarget value must be positive</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix wall cutoff &lt;= 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix wall/colloid requires atom style sphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix wall/colloid requires extended particles</em></dt>
+<dd>One of the particles has radius 0.0.</dd>
+<dt><em>Fix wall/gran is incompatible with Pair style</em></dt>
+<dd>Must use a granular pair style to define the parameters needed for
+this fix.</dd>
+<dt><em>Fix wall/gran requires atom style sphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix wall/piston command only available at zlo</em></dt>
+<dd>The face keyword must be zlo.</dd>
+<dt><em>Fix wall/region colloid requires atom style sphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix wall/region colloid requires extended particles</em></dt>
+<dd>One of the particles has radius 0.0.</dd>
+<dt><em>Fix wall/region cutoff &lt;= 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix_modify pressure ID does not compute pressure</em></dt>
+<dd>The compute ID assigned to the fix must compute pressure.</dd>
+<dt><em>Fix_modify temperature ID does not compute temperature</em></dt>
+<dd>The compute ID assigned to the fix must compute temperature.</dd>
+<dt><em>For triclinic deformation, specified target stress must be hydrostatic</em></dt>
+<dd>Triclinic pressure control is allowed using the tri keyword, but
+non-hydrostatic pressure control can not be used in this case.</dd>
+<dt><em>Found no restart file matching pattern</em></dt>
+<dd>When using a &#8220;*&#8221; in the restart file name, no matching file was found.</dd>
+<dt><em>GPU library not compiled for this accelerator</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>GPU package does not (yet) work with atom_style template</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>GPU particle split must be set to 1 for this pair style.</em></dt>
+<dd>For this pair style, you cannot run part of the force calculation on
+the host.  See the package command.</dd>
+<dt><em>GPU split param must be positive for hybrid pair styles</em></dt>
+<dd>See the package gpu command.</dd>
+<dt><em>Ghost velocity forward comm not yet implemented with Kokkos</em></dt>
+<dd>This is a current restriction.</dd>
+<dt><em>Gmask function in equal-style variable formula</em></dt>
+<dd>Gmask is per-atom operation.</dd>
+<dt><em>Gravity changed since fix pour was created</em></dt>
+<dd>The gravity vector defined by fix gravity must be static.</dd>
+<dt><em>Gravity must point in -y to use with fix pour in 2d</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Gravity must point in -z to use with fix pour in 3d</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Grmask function in equal-style variable formula</em></dt>
+<dd>Grmask is per-atom operation.</dd>
+<dt><em>Group ID does not exist</em></dt>
+<dd>A group ID used in the group command does not exist.</dd>
+<dt><em>Group ID in variable formula does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Group all cannot be made dynamic</em></dt>
+<dd>This operation is not allowed.</dd>
+<dt><em>Group command before simulation box is defined</em></dt>
+<dd>The group command cannot be used before a read_data, read_restart, or
+create_box command.</dd>
+<dt><em>Group dynamic cannot reference itself</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Group dynamic parent group cannot be dynamic</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Group dynamic parent group does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Group region ID does not exist</em></dt>
+<dd>A region ID used in the group command does not exist.</dd>
+<dt><em>If read_dump purges it cannot replace or trim</em></dt>
+<dd>These operations are not compatible.  See the read_dump doc
+page for details.</dd>
+<dt><em>Illegal ... command</em></dt>
+<dd>Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line. 
-
-<DT><I>Illegal COMB parameter</I> 
-
-<DD>One or more of the coefficients defined in the potential file is
-invalid. 
-
-<DT><I>Illegal COMB3 parameter</I> 
-
-<DD>One or more of the coefficients defined in the potential file is
-invalid. 
-
-<DT><I>Illegal Stillinger-Weber parameter</I> 
-
-<DD>One or more of the coefficients defined in the potential file is
-invalid. 
-
-<DT><I>Illegal Tersoff parameter</I> 
-
-<DD>One or more of the coefficients defined in the potential file is
-invalid. 
-
-<DT><I>Illegal compute voronoi/atom command (occupation and (surface or edges))</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Illegal coul/streitz parameter</I> 
-
-<DD>One or more of the coefficients defined in the potential file is
-invalid. 
-
-<DT><I>Illegal dump_modify sfactor value (must be > 0.0)</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Illegal dump_modify tfactor value (must be > 0.0)</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Illegal fix gcmc gas mass <= 0</I> 
-
-<DD>The computed mass of the designated gas molecule or atom type was less 
-than or equal to zero. 
-
-<DT><I>Illegal fix tfmc random seed</I> 
-
-<DD>Seeds can only be nonzero positive integers. 
-
-<DT><I>Illegal fix wall/piston velocity</I> 
-
-<DD>The piston velocity must be positive. 
-
-<DT><I>Illegal integrate style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Illegal nb3b/harmonic parameter</I> 
-
-<DD>One or more of the coefficients defined in the potential file is
-invalid. 
-
-<DT><I>Illegal number of angle table entries</I> 
-
-<DD>There must be at least 2 table entries. 
-
-<DT><I>Illegal number of bond table entries</I> 
-
-<DD>There must be at least 2 table entries. 
-
-<DT><I>Illegal number of pair table entries</I> 
-
-<DD>There must be at least 2 table entries. 
-
-<DT><I>Illegal simulation box</I> 
-
-<DD>The lower bound of the simulation box is greater than the upper bound. 
-
-<DT><I>Imageint setting in lmptype.h is invalid</I> 
-
-<DD>Imageint must be as large or larger than smallint. 
-
-<DT><I>Imageint setting in lmptype.h is not compatible</I> 
-
-<DD>Format of imageint stored in restart file is not consistent with
-LAMMPS version you are running.  See the settings in src/lmptype.h 
-
-<DT><I>Improper atom missing in delete_bonds</I> 
-
-<DD>The delete_bonds command cannot find one or more atoms in a particular
+command-line option when running LAMMPS to see the offending line.</dd>
+<dt><em>Illegal COMB parameter</em></dt>
+<dd>One or more of the coefficients defined in the potential file is
+invalid.</dd>
+<dt><em>Illegal COMB3 parameter</em></dt>
+<dd>One or more of the coefficients defined in the potential file is
+invalid.</dd>
+<dt><em>Illegal Stillinger-Weber parameter</em></dt>
+<dd>One or more of the coefficients defined in the potential file is
+invalid.</dd>
+<dt><em>Illegal Tersoff parameter</em></dt>
+<dd>One or more of the coefficients defined in the potential file is
+invalid.</dd>
+<dt><em>Illegal compute voronoi/atom command (occupation and (surface or edges))</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Illegal coul/streitz parameter</em></dt>
+<dd>One or more of the coefficients defined in the potential file is
+invalid.</dd>
+<dt><em>Illegal dump_modify sfactor value (must be &gt; 0.0)</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Illegal dump_modify tfactor value (must be &gt; 0.0)</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Illegal fix gcmc gas mass &lt;= 0</em></dt>
+<dd>The computed mass of the designated gas molecule or atom type was less
+than or equal to zero.</dd>
+<dt><em>Illegal fix tfmc random seed</em></dt>
+<dd>Seeds can only be nonzero positive integers.</dd>
+<dt><em>Illegal fix wall/piston velocity</em></dt>
+<dd>The piston velocity must be positive.</dd>
+<dt><em>Illegal integrate style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Illegal nb3b/harmonic parameter</em></dt>
+<dd>One or more of the coefficients defined in the potential file is
+invalid.</dd>
+<dt><em>Illegal number of angle table entries</em></dt>
+<dd>There must be at least 2 table entries.</dd>
+<dt><em>Illegal number of bond table entries</em></dt>
+<dd>There must be at least 2 table entries.</dd>
+<dt><em>Illegal number of pair table entries</em></dt>
+<dd>There must be at least 2 table entries.</dd>
+<dt><em>Illegal simulation box</em></dt>
+<dd>The lower bound of the simulation box is greater than the upper bound.</dd>
+<dt><em>Imageint setting in lmptype.h is invalid</em></dt>
+<dd>Imageint must be as large or larger than smallint.</dd>
+<dt><em>Imageint setting in lmptype.h is not compatible</em></dt>
+<dd>Format of imageint stored in restart file is not consistent with
+LAMMPS version you are running.  See the settings in src/lmptype.h</dd>
+<dt><em>Improper atom missing in delete_bonds</em></dt>
+<dd>The delete_bonds command cannot find one or more atoms in a particular
 improper on a particular processor.  The pairwise cutoff is too short
-or the atoms are too far apart to make a valid improper. 
-
-<DT><I>Improper atom missing in set command</I> 
-
-<DD>The set command cannot find one or more atoms in a particular improper
+or the atoms are too far apart to make a valid improper.</dd>
+<dt><em>Improper atom missing in set command</em></dt>
+<dd>The set command cannot find one or more atoms in a particular improper
 on a particular processor.  The pairwise cutoff is too short or the
-atoms are too far apart to make a valid improper. 
-
-<DT><I>Improper atoms %d %d %d %d missing on proc %d at step %ld</I> 
-
-<DD>One or more of 4 atoms needed to compute a particular improper are
+atoms are too far apart to make a valid improper.</dd>
+<dt><em>Improper atoms %d %d %d %d missing on proc %d at step %ld</em></dt>
+<dd>One or more of 4 atoms needed to compute a particular improper are
 missing on this processor.  Typically this is because the pairwise
 cutoff is set too short or the improper has blown apart and an atom is
-too far away. 
-
-<DT><I>Improper atoms missing on proc %d at step %ld</I> 
-
-<DD>One or more of 4 atoms needed to compute a particular improper are
+too far away.</dd>
+<dt><em>Improper atoms missing on proc %d at step %ld</em></dt>
+<dd>One or more of 4 atoms needed to compute a particular improper are
 missing on this processor.  Typically this is because the pairwise
 cutoff is set too short or the improper has blown apart and an atom is
-too far away. 
-
-<DT><I>Improper coeff for hybrid has invalid style</I> 
-
-<DD>Improper style hybrid uses another improper style as one of its
+too far away.</dd>
+<dt><em>Improper coeff for hybrid has invalid style</em></dt>
+<dd>Improper style hybrid uses another improper style as one of its
 coefficients.  The improper style used in the improper_coeff command
-or read from a restart file is not recognized. 
-
-<DT><I>Improper coeffs are not set</I> 
-
-<DD>No improper coefficients have been assigned in the data file or via
-the improper_coeff command. 
-
-<DT><I>Improper style hybrid cannot have hybrid as an argument</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Improper style hybrid cannot have none as an argument</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Improper style hybrid cannot use same improper style twice</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Improper_coeff command before improper_style is defined</I> 
-
-<DD>Coefficients cannot be set in the data file or via the improper_coeff
-command until an improper_style has been assigned. 
-
-<DT><I>Improper_coeff command before simulation box is defined</I> 
-
-<DD>The improper_coeff command cannot be used before a read_data,
-read_restart, or create_box command. 
-
-<DT><I>Improper_coeff command when no impropers allowed</I> 
-
-<DD>The chosen atom style does not allow for impropers to be defined. 
-
-<DT><I>Improper_style command when no impropers allowed</I> 
-
-<DD>The chosen atom style does not allow for impropers to be defined. 
-
-<DT><I>Impropers assigned incorrectly</I> 
-
-<DD>Impropers read in from the data file were not assigned correctly to
+or read from a restart file is not recognized.</dd>
+<dt><em>Improper coeffs are not set</em></dt>
+<dd>No improper coefficients have been assigned in the data file or via
+the improper_coeff command.</dd>
+<dt><em>Improper style hybrid cannot have hybrid as an argument</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Improper style hybrid cannot have none as an argument</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Improper style hybrid cannot use same improper style twice</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Improper_coeff command before improper_style is defined</em></dt>
+<dd>Coefficients cannot be set in the data file or via the improper_coeff
+command until an improper_style has been assigned.</dd>
+<dt><em>Improper_coeff command before simulation box is defined</em></dt>
+<dd>The improper_coeff command cannot be used before a read_data,
+read_restart, or create_box command.</dd>
+<dt><em>Improper_coeff command when no impropers allowed</em></dt>
+<dd>The chosen atom style does not allow for impropers to be defined.</dd>
+<dt><em>Improper_style command when no impropers allowed</em></dt>
+<dd>The chosen atom style does not allow for impropers to be defined.</dd>
+<dt><em>Impropers assigned incorrectly</em></dt>
+<dd>Impropers read in from the data file were not assigned correctly to
 atoms.  This means there is something invalid about the topology
-definitions. 
-
-<DT><I>Impropers defined but no improper types</I> 
-
-<DD>The data file header lists improper but no improper types. 
-
-<DT><I>Incomplete use of variables in create_atoms command</I> 
-
-<DD>The var and set options must be used together. 
-
-<DT><I>Inconsistent iparam/jparam values in fix bond/create command</I> 
-
-<DD>If itype and jtype are the same, then their maxbond and newtype
-settings must also be the same. 
-
-<DT><I>Inconsistent line segment in data file</I> 
-
-<DD>The end points of the line segment are not equal distances from the
-center point which is the atom coordinate. 
-
-<DT><I>Inconsistent triangle in data file</I> 
-
-<DD>The centroid of the triangle as defined by the corner points is not
-the atom coordinate. 
-
-<DT><I>Inconsistent use of finite-size particles by molecule template molecules</I> 
-
-<DD>Not all of the molecules define a radius for their constituent
-particles. 
-
-<DT><I>Incorrect # of floating-point values in Bodies section of data file</I> 
-
-<DD>See doc page for body style. 
-
-<DT><I>Incorrect # of integer values in Bodies section of data file</I> 
-
-<DD>See doc page for body style. 
-
-<DT><I>Incorrect %s format in data file</I> 
-
-<DD>A section of the data file being read by fix property/atom does
-not have the correct number of values per line. 
-
-<DT><I>Incorrect SNAP parameter file</I> 
-
-<DD>The file cannot be parsed correctly, check its internal syntax. 
-
-<DT><I>Incorrect args for angle coefficients</I> 
-
-<DD>Self-explanatory.  Check the input script or data file. 
-
-<DT><I>Incorrect args for bond coefficients</I> 
-
-<DD>Self-explanatory.  Check the input script or data file. 
-
-<DT><I>Incorrect args for dihedral coefficients</I> 
-
-<DD>Self-explanatory.  Check the input script or data file. 
-
-<DT><I>Incorrect args for improper coefficients</I> 
-
-<DD>Self-explanatory.  Check the input script or data file. 
-
-<DT><I>Incorrect args for pair coefficients</I> 
-
-<DD>Self-explanatory.  Check the input script or data file. 
-
-<DT><I>Incorrect args in pair_style command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Incorrect atom format in data file</I> 
-
-<DD>Number of values per atom line in the data file is not consistent with
-the atom style. 
-
-<DT><I>Incorrect atom format in neb file</I> 
-
-<DD>The number of fields per line is not what expected. 
-
-<DT><I>Incorrect bonus data format in data file</I> 
-
-<DD>See the read_data doc page for a description of how various kinds of
-bonus data must be formatted for certain atom styles. 
-
-<DT><I>Incorrect boundaries with slab Ewald</I> 
-
-<DD>Must have periodic x,y dimensions and non-periodic z dimension to use
-2d slab option with Ewald. 
-
-<DT><I>Incorrect boundaries with slab EwaldDisp</I> 
-
-<DD>Must have periodic x,y dimensions and non-periodic z dimension to use
-2d slab option with Ewald. 
-
-<DT><I>Incorrect boundaries with slab PPPM</I> 
-
-<DD>Must have periodic x,y dimensions and non-periodic z dimension to use
-2d slab option with PPPM. 
-
-<DT><I>Incorrect boundaries with slab PPPMDisp</I> 
-
-<DD>Must have periodic x,y dimensions and non-periodic z dimension to use
-2d slab option with pppm/disp. 
-
-<DT><I>Incorrect element names in ADP potential file</I> 
-
-<DD>The element names in the ADP file do not match those requested. 
-
-<DT><I>Incorrect element names in EAM potential file</I> 
-
-<DD>The element names in the EAM file do not match those requested. 
-
-<DT><I>Incorrect format in COMB potential file</I> 
-
-<DD>Incorrect number of words per line in the potential file. 
-
-<DT><I>Incorrect format in COMB3 potential file</I> 
-
-<DD>Incorrect number of words per line in the potential file. 
-
-<DT><I>Incorrect format in MEAM potential file</I> 
-
-<DD>Incorrect number of words per line in the potential file. 
-
-<DT><I>Incorrect format in SNAP coefficient file</I> 
-
-<DD>Incorrect number of words per line in the coefficient file. 
-
-<DT><I>Incorrect format in SNAP parameter file</I> 
-
-<DD>Incorrect number of words per line in the parameter file. 
-
-<DT><I>Incorrect format in Stillinger-Weber potential file</I> 
-
-<DD>Incorrect number of words per line in the potential file. 
-
-<DT><I>Incorrect format in TMD target file</I> 
-
-<DD>Format of file read by fix tmd command is incorrect. 
-
-<DT><I>Incorrect format in Tersoff potential file</I> 
-
-<DD>Incorrect number of words per line in the potential file. 
-
-<DT><I>Incorrect format in coul/streitz potential file</I> 
-
-<DD>Incorrect number of words per line in the potential file. 
-
-<DT><I>Incorrect format in nb3b/harmonic potential file</I> 
-
-<DD>Incorrect number of words per line in the potential file. 
-
-<DT><I>Incorrect integer value in Bodies section of data file</I> 
-
-<DD>See doc page for body style. 
-
-<DT><I>Incorrect multiplicity arg for dihedral coefficients</I> 
-
-<DD>Self-explanatory.  Check the input script or data file. 
-
-<DT><I>Incorrect rigid body format in fix rigid file</I> 
-
-<DD>The number of fields per line is not what expected. 
-
-<DT><I>Incorrect rigid body format in fix rigid/small file</I> 
-
-<DD>The number of fields per line is not what expected. 
-
-<DT><I>Incorrect sign arg for dihedral coefficients</I> 
-
-<DD>Self-explanatory.  Check the input script or data file. 
-
-<DT><I>Incorrect velocity format in data file</I> 
-
-<DD>Each atom style defines a format for the Velocity section
-of the data file.  The read-in lines do not match. 
-
-<DT><I>Incorrect weight arg for dihedral coefficients</I> 
-
-<DD>Self-explanatory.  Check the input script or data file. 
-
-<DT><I>Index between variable brackets must be positive</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Indexed per-atom vector in variable formula without atom map</I> 
-
-<DD>Accessing a value from an atom vector requires the ability to lookup
+definitions.</dd>
+<dt><em>Impropers defined but no improper types</em></dt>
+<dd>The data file header lists improper but no improper types.</dd>
+<dt><em>Incomplete use of variables in create_atoms command</em></dt>
+<dd>The var and set options must be used together.</dd>
+<dt><em>Inconsistent iparam/jparam values in fix bond/create command</em></dt>
+<dd>If itype and jtype are the same, then their maxbond and newtype
+settings must also be the same.</dd>
+<dt><em>Inconsistent line segment in data file</em></dt>
+<dd>The end points of the line segment are not equal distances from the
+center point which is the atom coordinate.</dd>
+<dt><em>Inconsistent triangle in data file</em></dt>
+<dd>The centroid of the triangle as defined by the corner points is not
+the atom coordinate.</dd>
+<dt><em>Inconsistent use of finite-size particles by molecule template molecules</em></dt>
+<dd>Not all of the molecules define a radius for their constituent
+particles.</dd>
+<dt><em>Incorrect # of floating-point values in Bodies section of data file</em></dt>
+<dd>See doc page for body style.</dd>
+<dt><em>Incorrect # of integer values in Bodies section of data file</em></dt>
+<dd>See doc page for body style.</dd>
+<dt><em>Incorrect %s format in data file</em></dt>
+<dd>A section of the data file being read by fix property/atom does
+not have the correct number of values per line.</dd>
+<dt><em>Incorrect SNAP parameter file</em></dt>
+<dd>The file cannot be parsed correctly, check its internal syntax.</dd>
+<dt><em>Incorrect args for angle coefficients</em></dt>
+<dd>Self-explanatory.  Check the input script or data file.</dd>
+<dt><em>Incorrect args for bond coefficients</em></dt>
+<dd>Self-explanatory.  Check the input script or data file.</dd>
+<dt><em>Incorrect args for dihedral coefficients</em></dt>
+<dd>Self-explanatory.  Check the input script or data file.</dd>
+<dt><em>Incorrect args for improper coefficients</em></dt>
+<dd>Self-explanatory.  Check the input script or data file.</dd>
+<dt><em>Incorrect args for pair coefficients</em></dt>
+<dd>Self-explanatory.  Check the input script or data file.</dd>
+<dt><em>Incorrect args in pair_style command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Incorrect atom format in data file</em></dt>
+<dd>Number of values per atom line in the data file is not consistent with
+the atom style.</dd>
+<dt><em>Incorrect atom format in neb file</em></dt>
+<dd>The number of fields per line is not what expected.</dd>
+<dt><em>Incorrect bonus data format in data file</em></dt>
+<dd>See the read_data doc page for a description of how various kinds of
+bonus data must be formatted for certain atom styles.</dd>
+<dt><em>Incorrect boundaries with slab Ewald</em></dt>
+<dd>Must have periodic x,y dimensions and non-periodic z dimension to use
+2d slab option with Ewald.</dd>
+<dt><em>Incorrect boundaries with slab EwaldDisp</em></dt>
+<dd>Must have periodic x,y dimensions and non-periodic z dimension to use
+2d slab option with Ewald.</dd>
+<dt><em>Incorrect boundaries with slab PPPM</em></dt>
+<dd>Must have periodic x,y dimensions and non-periodic z dimension to use
+2d slab option with PPPM.</dd>
+<dt><em>Incorrect boundaries with slab PPPMDisp</em></dt>
+<dd>Must have periodic x,y dimensions and non-periodic z dimension to use
+2d slab option with pppm/disp.</dd>
+<dt><em>Incorrect element names in ADP potential file</em></dt>
+<dd>The element names in the ADP file do not match those requested.</dd>
+<dt><em>Incorrect element names in EAM potential file</em></dt>
+<dd>The element names in the EAM file do not match those requested.</dd>
+<dt><em>Incorrect format in COMB potential file</em></dt>
+<dd>Incorrect number of words per line in the potential file.</dd>
+<dt><em>Incorrect format in COMB3 potential file</em></dt>
+<dd>Incorrect number of words per line in the potential file.</dd>
+<dt><em>Incorrect format in MEAM potential file</em></dt>
+<dd>Incorrect number of words per line in the potential file.</dd>
+<dt><em>Incorrect format in SNAP coefficient file</em></dt>
+<dd>Incorrect number of words per line in the coefficient file.</dd>
+<dt><em>Incorrect format in SNAP parameter file</em></dt>
+<dd>Incorrect number of words per line in the parameter file.</dd>
+<dt><em>Incorrect format in Stillinger-Weber potential file</em></dt>
+<dd>Incorrect number of words per line in the potential file.</dd>
+<dt><em>Incorrect format in TMD target file</em></dt>
+<dd>Format of file read by fix tmd command is incorrect.</dd>
+<dt><em>Incorrect format in Tersoff potential file</em></dt>
+<dd>Incorrect number of words per line in the potential file.</dd>
+<dt><em>Incorrect format in coul/streitz potential file</em></dt>
+<dd>Incorrect number of words per line in the potential file.</dd>
+<dt><em>Incorrect format in nb3b/harmonic potential file</em></dt>
+<dd>Incorrect number of words per line in the potential file.</dd>
+<dt><em>Incorrect integer value in Bodies section of data file</em></dt>
+<dd>See doc page for body style.</dd>
+<dt><em>Incorrect multiplicity arg for dihedral coefficients</em></dt>
+<dd>Self-explanatory.  Check the input script or data file.</dd>
+<dt><em>Incorrect rigid body format in fix rigid file</em></dt>
+<dd>The number of fields per line is not what expected.</dd>
+<dt><em>Incorrect rigid body format in fix rigid/small file</em></dt>
+<dd>The number of fields per line is not what expected.</dd>
+<dt><em>Incorrect sign arg for dihedral coefficients</em></dt>
+<dd>Self-explanatory.  Check the input script or data file.</dd>
+<dt><em>Incorrect velocity format in data file</em></dt>
+<dd>Each atom style defines a format for the Velocity section
+of the data file.  The read-in lines do not match.</dd>
+<dt><em>Incorrect weight arg for dihedral coefficients</em></dt>
+<dd>Self-explanatory.  Check the input script or data file.</dd>
+<dt><em>Index between variable brackets must be positive</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Indexed per-atom vector in variable formula without atom map</em></dt>
+<dd>Accessing a value from an atom vector requires the ability to lookup
 an atom index, which is provided by an atom map.  An atom map does not
 exist (by default) for non-molecular problems.  Using the atom_modify
-map command will force an atom map to be created. 
-
-<DT><I>Initial temperatures not all set in fix ttm</I> 
-
-<DD>Self-explantory. 
-
-<DT><I>Input line quote not followed by whitespace</I> 
-
-<DD>An end quote must be followed by whitespace. 
-
-<DT><I>Insertion region extends outside simulation box</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Insufficient Jacobi rotations for POEMS body</I> 
-
-<DD>Eigensolve for rigid body was not sufficiently accurate. 
-
-<DT><I>Insufficient Jacobi rotations for body nparticle</I> 
-
-<DD>Eigensolve for rigid body was not sufficiently accurate. 
-
-<DT><I>Insufficient Jacobi rotations for rigid body</I> 
-
-<DD>Eigensolve for rigid body was not sufficiently accurate. 
-
-<DT><I>Insufficient Jacobi rotations for rigid molecule</I> 
-
-<DD>Eigensolve for rigid body was not sufficiently accurate. 
-
-<DT><I>Insufficient Jacobi rotations for triangle</I> 
-
-<DD>The calculation of the intertia tensor of the triangle failed.  This
-should not happen if it is a reasonably shaped triangle. 
-
-<DT><I>Insufficient memory on accelerator</I> 
-
-<DD>There is insufficient memory on one of the devices specified for the gpu
-package 
-
-<DT><I>Internal error in atom_style body</I> 
-
-<DD>This error should not occur.  Contact the developers. 
-
-<DT><I>Invalid -reorder N value</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid Boolean syntax in if command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid Kokkos command-line args</I> 
-
-<DD>Self-explanatory.  See Section 2.7 of the manual for details. 
-
-<DT><I>Invalid LAMMPS restart file</I> 
-
-<DD>The file does not appear to be a LAMMPS restart file since
-it doesn't contain the correct magic string at the beginning. 
-
-<DT><I>Invalid REAX atom type</I> 
-
-<DD>There is a mis-match between LAMMPS atom types and the elements
-listed in the ReaxFF force field file. 
-
-<DT><I>Invalid angle table length</I> 
-
-<DD>Length must be 2 or greater. 
-
-<DT><I>Invalid angle type in Angles section of data file</I> 
-
-<DD>Angle type must be positive integer and within range of specified angle
-types. 
-
-<DT><I>Invalid angle type in Angles section of molecule file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid angle type index for fix shake</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid args for non-hybrid pair coefficients</I> 
-
-<DD>"NULL" is only supported in pair_coeff calls when using pair hybrid 
-
-<DT><I>Invalid argument to factorial %d</I> 
-
-<DD>N must be >= 0 and <= 167, otherwise the factorial result is too
-large. 
-
-<DT><I>Invalid atom ID in %s section of data file</I> 
-
-<DD>An atom in a section of the data file being read by fix property/atom
-has an invalid atom ID that is <= 0 or > the maximum existing atom ID. 
-
-<DT><I>Invalid atom ID in Angles section of data file</I> 
-
-<DD>Atom IDs must be positive integers and within range of defined
-atoms. 
-
-<DT><I>Invalid atom ID in Angles section of molecule file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid atom ID in Atoms section of data file</I> 
-
-<DD>Atom IDs must be positive integers. 
-
-<DT><I>Invalid atom ID in Bodies section of data file</I> 
-
-<DD>Atom IDs must be positive integers and within range of defined
-atoms. 
-
-<DT><I>Invalid atom ID in Bonds section of data file</I> 
-
-<DD>Atom IDs must be positive integers and within range of defined
-atoms. 
-
-<DT><I>Invalid atom ID in Bonds section of molecule file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid atom ID in Bonus section of data file</I> 
-
-<DD>Atom IDs must be positive integers and within range of defined
-atoms. 
-
-<DT><I>Invalid atom ID in Dihedrals section of data file</I> 
-
-<DD>Atom IDs must be positive integers and within range of defined
-atoms. 
-
-<DT><I>Invalid atom ID in Impropers section of data file</I> 
-
-<DD>Atom IDs must be positive integers and within range of defined
-atoms. 
-
-<DT><I>Invalid atom ID in Velocities section of data file</I> 
-
-<DD>Atom IDs must be positive integers and within range of defined
-atoms. 
-
-<DT><I>Invalid atom ID in dihedrals section of molecule file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid atom ID in impropers section of molecule file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid atom ID in variable file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid atom IDs in neb file</I> 
-
-<DD>An ID in the file was not found in the system. 
-
-<DT><I>Invalid atom diameter in molecule file</I> 
-
-<DD>Diameters must be >= 0.0. 
-
-<DT><I>Invalid atom mass for fix shake</I> 
-
-<DD>Mass specified in fix shake command must be > 0.0. 
-
-<DT><I>Invalid atom mass in molecule file</I> 
-
-<DD>Masses must be > 0.0. 
-
-<DT><I>Invalid atom type in Atoms section of data file</I> 
-
-<DD>Atom types must range from 1 to specified # of types. 
-
-<DT><I>Invalid atom type in create_atoms command</I> 
-
-<DD>The create_box command specified the range of valid atom types.
-An invalid type is being requested. 
-
-<DT><I>Invalid atom type in create_atoms mol command</I> 
-
-<DD>The atom types in the defined molecule are added to the value
+map command will force an atom map to be created.</dd>
+<dt><em>Initial temperatures not all set in fix ttm</em></dt>
+<dd>Self-explantory.</dd>
+<dt><em>Input line quote not followed by whitespace</em></dt>
+<dd>An end quote must be followed by whitespace.</dd>
+<dt><em>Insertion region extends outside simulation box</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Insufficient Jacobi rotations for POEMS body</em></dt>
+<dd>Eigensolve for rigid body was not sufficiently accurate.</dd>
+<dt><em>Insufficient Jacobi rotations for body nparticle</em></dt>
+<dd>Eigensolve for rigid body was not sufficiently accurate.</dd>
+<dt><em>Insufficient Jacobi rotations for rigid body</em></dt>
+<dd>Eigensolve for rigid body was not sufficiently accurate.</dd>
+<dt><em>Insufficient Jacobi rotations for rigid molecule</em></dt>
+<dd>Eigensolve for rigid body was not sufficiently accurate.</dd>
+<dt><em>Insufficient Jacobi rotations for triangle</em></dt>
+<dd>The calculation of the intertia tensor of the triangle failed.  This
+should not happen if it is a reasonably shaped triangle.</dd>
+<dt><em>Insufficient memory on accelerator</em></dt>
+<dd>There is insufficient memory on one of the devices specified for the gpu
+package</dd>
+<dt><em>Internal error in atom_style body</em></dt>
+<dd>This error should not occur.  Contact the developers.</dd>
+<dt><em>Invalid -reorder N value</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid Boolean syntax in if command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid Kokkos command-line args</em></dt>
+<dd>Self-explanatory.  See Section 2.7 of the manual for details.</dd>
+<dt><em>Invalid LAMMPS restart file</em></dt>
+<dd>The file does not appear to be a LAMMPS restart file since
+it doesn&#8217;t contain the correct magic string at the beginning.</dd>
+<dt><em>Invalid REAX atom type</em></dt>
+<dd>There is a mis-match between LAMMPS atom types and the elements
+listed in the ReaxFF force field file.</dd>
+<dt><em>Invalid angle table length</em></dt>
+<dd>Length must be 2 or greater.</dd>
+<dt><em>Invalid angle type in Angles section of data file</em></dt>
+<dd>Angle type must be positive integer and within range of specified angle
+types.</dd>
+<dt><em>Invalid angle type in Angles section of molecule file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid angle type index for fix shake</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid args for non-hybrid pair coefficients</em></dt>
+<dd>&#8220;NULL&#8221; is only supported in pair_coeff calls when using pair hybrid</dd>
+<dt><em>Invalid argument to factorial %d</em></dt>
+<dd>N must be &gt;= 0 and &lt;= 167, otherwise the factorial result is too
+large.</dd>
+<dt><em>Invalid atom ID in %s section of data file</em></dt>
+<dd>An atom in a section of the data file being read by fix property/atom
+has an invalid atom ID that is &lt;= 0 or &gt; the maximum existing atom ID.</dd>
+<dt><em>Invalid atom ID in Angles section of data file</em></dt>
+<dd>Atom IDs must be positive integers and within range of defined
+atoms.</dd>
+<dt><em>Invalid atom ID in Angles section of molecule file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid atom ID in Atoms section of data file</em></dt>
+<dd>Atom IDs must be positive integers.</dd>
+<dt><em>Invalid atom ID in Bodies section of data file</em></dt>
+<dd>Atom IDs must be positive integers and within range of defined
+atoms.</dd>
+<dt><em>Invalid atom ID in Bonds section of data file</em></dt>
+<dd>Atom IDs must be positive integers and within range of defined
+atoms.</dd>
+<dt><em>Invalid atom ID in Bonds section of molecule file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid atom ID in Bonus section of data file</em></dt>
+<dd>Atom IDs must be positive integers and within range of defined
+atoms.</dd>
+<dt><em>Invalid atom ID in Dihedrals section of data file</em></dt>
+<dd>Atom IDs must be positive integers and within range of defined
+atoms.</dd>
+<dt><em>Invalid atom ID in Impropers section of data file</em></dt>
+<dd>Atom IDs must be positive integers and within range of defined
+atoms.</dd>
+<dt><em>Invalid atom ID in Velocities section of data file</em></dt>
+<dd>Atom IDs must be positive integers and within range of defined
+atoms.</dd>
+<dt><em>Invalid atom ID in dihedrals section of molecule file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid atom ID in impropers section of molecule file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid atom ID in variable file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid atom IDs in neb file</em></dt>
+<dd>An ID in the file was not found in the system.</dd>
+<dt><em>Invalid atom diameter in molecule file</em></dt>
+<dd>Diameters must be &gt;= 0.0.</dd>
+<dt><em>Invalid atom mass for fix shake</em></dt>
+<dd>Mass specified in fix shake command must be &gt; 0.0.</dd>
+<dt><em>Invalid atom mass in molecule file</em></dt>
+<dd>Masses must be &gt; 0.0.</dd>
+<dt><em>Invalid atom type in Atoms section of data file</em></dt>
+<dd>Atom types must range from 1 to specified # of types.</dd>
+<dt><em>Invalid atom type in create_atoms command</em></dt>
+<dd>The create_box command specified the range of valid atom types.
+An invalid type is being requested.</dd>
+<dt><em>Invalid atom type in create_atoms mol command</em></dt>
+<dd>The atom types in the defined molecule are added to the value
 specified in the create_atoms command, as an offset.  The final value
 for each atom must be between 1 to N, where N is the number of atom
-types. 
-
-<DT><I>Invalid atom type in fix atom/swap command</I> 
-
-<DD>The atom type specified in the atom/swap command does not exist. 
-
-<DT><I>Invalid atom type in fix bond/create command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid atom type in fix deposit command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid atom type in fix deposit mol command</I> 
-
-<DD>The atom types in the defined molecule are added to the value
+types.</dd>
+<dt><em>Invalid atom type in fix atom/swap command</em></dt>
+<dd>The atom type specified in the atom/swap command does not exist.</dd>
+<dt><em>Invalid atom type in fix bond/create command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid atom type in fix deposit command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid atom type in fix deposit mol command</em></dt>
+<dd>The atom types in the defined molecule are added to the value
 specified in the create_atoms command, as an offset.  The final value
 for each atom must be between 1 to N, where N is the number of atom
-types. 
-
-<DT><I>Invalid atom type in fix gcmc command</I> 
-
-<DD>The atom type specified in the gcmc command does not exist. 
-
-<DT><I>Invalid atom type in fix gcmc mol command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid atom type in fix pour command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid atom type in fix pour mol command</I> 
-
-<DD>The atom types in the defined molecule are added to the value
+types.</dd>
+<dt><em>Invalid atom type in fix gcmc command</em></dt>
+<dd>The atom type specified in the gcmc command does not exist.</dd>
+<dt><em>Invalid atom type in fix gcmc mol command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid atom type in fix pour command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid atom type in fix pour mol command</em></dt>
+<dd>The atom types in the defined molecule are added to the value
 specified in the create_atoms command, as an offset.  The final value
 for each atom must be between 1 to N, where N is the number of atom
-types. 
-
-<DT><I>Invalid atom type in molecule file</I> 
-
-<DD>Atom types must range from 1 to specified # of types. 
-
-<DT><I>Invalid atom type in neighbor exclusion list</I> 
-
-<DD>Atom types must range from 1 to Ntypes inclusive. 
-
-<DT><I>Invalid atom type index for fix shake</I> 
-
-<DD>Atom types must range from 1 to Ntypes inclusive. 
-
-<DT><I>Invalid atom types in pair_write command</I> 
-
-<DD>Atom types must range from 1 to Ntypes inclusive. 
-
-<DT><I>Invalid atom vector in variable formula</I> 
-
-<DD>The atom vector is not recognized. 
-
-<DT><I>Invalid atom_style body command</I> 
-
-<DD>No body style argument was provided. 
-
-<DT><I>Invalid atom_style command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid attribute in dump custom command</I> 
-
-<DD>Self-explantory. 
-
-<DT><I>Invalid attribute in dump local command</I> 
-
-<DD>Self-explantory. 
-
-<DT><I>Invalid attribute in dump modify command</I> 
-
-<DD>Self-explantory. 
-
-<DT><I>Invalid basis setting in create_atoms command</I> 
-
-<DD>The basis index must be between 1 to N where N is the number of basis
+types.</dd>
+<dt><em>Invalid atom type in molecule file</em></dt>
+<dd>Atom types must range from 1 to specified # of types.</dd>
+<dt><em>Invalid atom type in neighbor exclusion list</em></dt>
+<dd>Atom types must range from 1 to Ntypes inclusive.</dd>
+<dt><em>Invalid atom type index for fix shake</em></dt>
+<dd>Atom types must range from 1 to Ntypes inclusive.</dd>
+<dt><em>Invalid atom types in pair_write command</em></dt>
+<dd>Atom types must range from 1 to Ntypes inclusive.</dd>
+<dt><em>Invalid atom vector in variable formula</em></dt>
+<dd>The atom vector is not recognized.</dd>
+<dt><em>Invalid atom_style body command</em></dt>
+<dd>No body style argument was provided.</dd>
+<dt><em>Invalid atom_style command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid attribute in dump custom command</em></dt>
+<dd>Self-explantory.</dd>
+<dt><em>Invalid attribute in dump local command</em></dt>
+<dd>Self-explantory.</dd>
+<dt><em>Invalid attribute in dump modify command</em></dt>
+<dd>Self-explantory.</dd>
+<dt><em>Invalid basis setting in create_atoms command</em></dt>
+<dd>The basis index must be between 1 to N where N is the number of basis
 atoms in the lattice.  The type index must be between 1 to N where N
-is the number of atom types. 
-
-<DT><I>Invalid basis setting in fix append/atoms command</I> 
-
-<DD>The basis index must be between 1 to N where N is the number of basis
+is the number of atom types.</dd>
+<dt><em>Invalid basis setting in fix append/atoms command</em></dt>
+<dd>The basis index must be between 1 to N where N is the number of basis
 atoms in the lattice.  The type index must be between 1 to N where N
-is the number of atom types. 
-
-<DT><I>Invalid bin bounds in compute chunk/atom</I> 
-
-<DD>The lo/hi values are inconsistent. 
-
-<DT><I>Invalid bin bounds in fix ave/spatial</I> 
-
-<DD>The lo/hi values are inconsistent. 
-
-<DT><I>Invalid body nparticle command</I> 
-
-<DD>Arguments in atom-style command are not correct. 
-
-<DT><I>Invalid bond table length</I> 
-
-<DD>Length must be 2 or greater. 
-
-<DT><I>Invalid bond type in Bonds section of data file</I> 
-
-<DD>Bond type must be positive integer and within range of specified bond
-types. 
-
-<DT><I>Invalid bond type in Bonds section of molecule file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid bond type in create_bonds command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid bond type in fix bond/break command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid bond type in fix bond/create command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid bond type index for fix shake</I> 
-
-<DD>Self-explanatory.  Check the fix shake command in the input script. 
-
-<DT><I>Invalid coeffs for this dihedral style</I> 
-
-<DD>Cannot set class 2 coeffs in data file for this dihedral style. 
-
-<DT><I>Invalid color in dump_modify command</I> 
-
-<DD>The specified color name was not in the list of recognized colors.
-See the dump_modify doc page. 
-
-<DT><I>Invalid color map min/max values</I> 
-
-<DD>The min/max values are not consistent with either each other or
-with values in the color map. 
-
-<DT><I>Invalid command-line argument</I> 
-
-<DD>One or more command-line arguments is invalid.  Check the syntax of
-the command you are using to launch LAMMPS. 
-
-<DT><I>Invalid compute ID in variable formula</I> 
-
-<DD>The compute is not recognized. 
-
-<DT><I>Invalid create_atoms rotation vector for 2d model</I> 
-
-<DD>The rotation vector can only have a z component. 
-
-<DT><I>Invalid custom OpenCL parameter string.</I> 
-
-<DD>There are not enough or too many parameters in the custom string for package
-GPU. 
-
-<DT><I>Invalid cutoff in comm_modify command</I> 
-
-<DD>Specified cutoff must be >= 0.0. 
-
-<DT><I>Invalid cutoffs in pair_write command</I> 
-
-<DD>Inner cutoff must be larger than 0.0 and less than outer cutoff. 
-
-<DT><I>Invalid d1 or d2 value for pair colloid coeff</I> 
-
-<DD>Neither d1 or d2 can be < 0. 
-
-<DT><I>Invalid data file section: Angle Coeffs</I> 
-
-<DD>Atom style does not allow angles. 
-
-<DT><I>Invalid data file section: AngleAngle Coeffs</I> 
-
-<DD>Atom style does not allow impropers. 
-
-<DT><I>Invalid data file section: AngleAngleTorsion Coeffs</I> 
-
-<DD>Atom style does not allow dihedrals. 
-
-<DT><I>Invalid data file section: AngleTorsion Coeffs</I> 
-
-<DD>Atom style does not allow dihedrals. 
-
-<DT><I>Invalid data file section: Angles</I> 
-
-<DD>Atom style does not allow angles. 
-
-<DT><I>Invalid data file section: Bodies</I> 
-
-<DD>Atom style does not allow bodies. 
-
-<DT><I>Invalid data file section: Bond Coeffs</I> 
-
-<DD>Atom style does not allow bonds. 
-
-<DT><I>Invalid data file section: BondAngle Coeffs</I> 
-
-<DD>Atom style does not allow angles. 
-
-<DT><I>Invalid data file section: BondBond Coeffs</I> 
-
-<DD>Atom style does not allow angles. 
-
-<DT><I>Invalid data file section: BondBond13 Coeffs</I> 
-
-<DD>Atom style does not allow dihedrals. 
-
-<DT><I>Invalid data file section: Bonds</I> 
-
-<DD>Atom style does not allow bonds. 
-
-<DT><I>Invalid data file section: Dihedral Coeffs</I> 
-
-<DD>Atom style does not allow dihedrals. 
-
-<DT><I>Invalid data file section: Dihedrals</I> 
-
-<DD>Atom style does not allow dihedrals. 
-
-<DT><I>Invalid data file section: Ellipsoids</I> 
-
-<DD>Atom style does not allow ellipsoids. 
-
-<DT><I>Invalid data file section: EndBondTorsion Coeffs</I> 
-
-<DD>Atom style does not allow dihedrals. 
-
-<DT><I>Invalid data file section: Improper Coeffs</I> 
-
-<DD>Atom style does not allow impropers. 
-
-<DT><I>Invalid data file section: Impropers</I> 
-
-<DD>Atom style does not allow impropers. 
-
-<DT><I>Invalid data file section: Lines</I> 
-
-<DD>Atom style does not allow lines. 
-
-<DT><I>Invalid data file section: MiddleBondTorsion Coeffs</I> 
-
-<DD>Atom style does not allow dihedrals. 
-
-<DT><I>Invalid data file section: Triangles</I> 
-
-<DD>Atom style does not allow triangles. 
-
-<DT><I>Invalid delta_conf in tad command</I> 
-
-<DD>The value must be between 0 and 1 inclusive. 
-
-<DT><I>Invalid density in Atoms section of data file</I> 
-
-<DD>Density value cannot be <= 0.0. 
-
-<DT><I>Invalid density in set command</I> 
-
-<DD>Density must be > 0.0. 
-
-<DT><I>Invalid diameter in set command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid dihedral type in Dihedrals section of data file</I> 
-
-<DD>Dihedral type must be positive integer and within range of specified
-dihedral types. 
-
-<DT><I>Invalid dihedral type in dihedrals section of molecule file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid dipole length in set command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid displace_atoms rotate axis for 2d</I> 
-
-<DD>Axis must be in z direction. 
-
-<DT><I>Invalid dump dcd filename</I> 
-
-<DD>Filenames used with the dump dcd style cannot be binary or compressed
-or cause multiple files to be written. 
-
-<DT><I>Invalid dump frequency</I> 
-
-<DD>Dump frequency must be 1 or greater. 
-
-<DT><I>Invalid dump image element name</I> 
-
-<DD>The specified element name was not in the standard list of elements.
-See the dump_modify doc page. 
-
-<DT><I>Invalid dump image filename</I> 
-
-<DD>The file produced by dump image cannot be binary and must
-be for a single processor. 
-
-<DT><I>Invalid dump image persp value</I> 
-
-<DD>Persp value must be >= 0.0. 
-
-<DT><I>Invalid dump image theta value</I> 
-
-<DD>Theta must be between 0.0 and 180.0 inclusive. 
-
-<DT><I>Invalid dump image zoom value</I> 
-
-<DD>Zoom value must be > 0.0. 
-
-<DT><I>Invalid dump movie filename</I> 
-
-<DD>The file produced by dump movie cannot be binary or compressed
-and must be a single file for a single processor. 
-
-<DT><I>Invalid dump xtc filename</I> 
-
-<DD>Filenames used with the dump xtc style cannot be binary or compressed
-or cause multiple files to be written. 
-
-<DT><I>Invalid dump xyz filename</I> 
-
-<DD>Filenames used with the dump xyz style cannot be binary or cause files
-to be written by each processor. 
-
-<DT><I>Invalid dump_modify threshhold operator</I> 
-
-<DD>Operator keyword used for threshold specification in not recognized. 
-
-<DT><I>Invalid entry in -reorder file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid fix ID in variable formula</I> 
-
-<DD>The fix is not recognized. 
-
-<DT><I>Invalid fix ave/time off column</I> 
-
-<DD>Self-explantory. 
-
-<DT><I>Invalid fix box/relax command for a 2d simulation</I> 
-
-<DD>Fix box/relax styles involving the z dimension cannot be used in
-a 2d simulation. 
-
-<DT><I>Invalid fix box/relax command pressure settings</I> 
-
-<DD>If multiple dimensions are coupled, those dimensions must be specified. 
-
-<DT><I>Invalid fix box/relax pressure settings</I> 
-
-<DD>Settings for coupled dimensions must be the same. 
-
-<DT><I>Invalid fix nvt/npt/nph command for a 2d simulation</I> 
-
-<DD>Cannot control z dimension in a 2d model. 
-
-<DT><I>Invalid fix nvt/npt/nph command pressure settings</I> 
-
-<DD>If multiple dimensions are coupled, those dimensions must be
-specified. 
-
-<DT><I>Invalid fix nvt/npt/nph pressure settings</I> 
-
-<DD>Settings for coupled dimensions must be the same. 
-
-<DT><I>Invalid fix press/berendsen for a 2d simulation</I> 
-
-<DD>The z component of pressure cannot be controlled for a 2d model. 
-
-<DT><I>Invalid fix press/berendsen pressure settings</I> 
-
-<DD>Settings for coupled dimensions must be the same. 
-
-<DT><I>Invalid fix qeq parameter file</I> 
-
-<DD>Element index > number of atom types. 
-
-<DT><I>Invalid fix rigid npt/nph command for a 2d simulation</I> 
-
-<DD>Cannot control z dimension in a 2d model. 
-
-<DT><I>Invalid fix rigid npt/nph command pressure settings</I> 
-
-<DD>If multiple dimensions are coupled, those dimensions must be
-specified. 
-
-<DT><I>Invalid fix rigid/small npt/nph command for a 2d simulation</I> 
-
-<DD>Cannot control z dimension in a 2d model. 
-
-<DT><I>Invalid fix rigid/small npt/nph command pressure settings</I> 
-
-<DD>If multiple dimensions are coupled, those dimensions must be
-specified. 
-
-<DT><I>Invalid flag in force field section of restart file</I> 
-
-<DD>Unrecognized entry in restart file. 
-
-<DT><I>Invalid flag in header section of restart file</I> 
-
-<DD>Unrecognized entry in restart file. 
-
-<DT><I>Invalid flag in peratom section of restart file</I> 
-
-<DD>The format of this section of the file is not correct. 
-
-<DT><I>Invalid flag in type arrays section of restart file</I> 
-
-<DD>Unrecognized entry in restart file. 
-
-<DT><I>Invalid format in Bodies section of data file</I> 
-
-<DD>The specified number of integer or floating point values does not
-appear. 
-
-<DT><I>Invalid frequency in temper command</I> 
-
-<DD>Nevery must be > 0. 
-
-<DT><I>Invalid group ID in neigh_modify command</I> 
-
-<DD>A group ID used in the neigh_modify command does not exist. 
-
-<DT><I>Invalid group function in variable formula</I> 
-
-<DD>Group function is not recognized. 
-
-<DT><I>Invalid group in comm_modify command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid image up vector</I> 
-
-<DD>Up vector cannot be (0,0,0). 
-
-<DT><I>Invalid immediate variable</I> 
-
-<DD>Syntax of immediate value is incorrect. 
-
-<DT><I>Invalid improper type in Impropers section of data file</I> 
-
-<DD>Improper type must be positive integer and within range of specified
-improper types. 
-
-<DT><I>Invalid improper type in impropers section of molecule file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid index for non-body particles in compute body/local command</I> 
-
-<DD>Only indices 1,2,3 can be used for non-body particles. 
-
-<DT><I>Invalid index in compute body/local command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid keyword in angle table parameters</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid keyword in bond table parameters</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid keyword in compute angle/local command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid keyword in compute bond/local command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid keyword in compute dihedral/local command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid keyword in compute improper/local command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid keyword in compute pair/local command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid keyword in compute property/atom command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid keyword in compute property/chunk command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid keyword in compute property/local command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid keyword in dump cfg command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid keyword in pair table parameters</I> 
-
-<DD>Keyword used in list of table parameters is not recognized. 
-
-<DT><I>Invalid length in set command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid mass in set command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid mass line in data file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid mass value</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid math function in variable formula</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid math/group/special function in variable formula</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid option in lattice command for non-custom style</I> 
-
-<DD>Certain lattice keywords are not supported unless the
-lattice style is "custom". 
-
-<DT><I>Invalid order of forces within respa levels</I> 
-
-<DD>For respa, ordering of force computations within respa levels must
+is the number of atom types.</dd>
+<dt><em>Invalid bin bounds in compute chunk/atom</em></dt>
+<dd>The lo/hi values are inconsistent.</dd>
+<dt><em>Invalid bin bounds in fix ave/spatial</em></dt>
+<dd>The lo/hi values are inconsistent.</dd>
+<dt><em>Invalid body nparticle command</em></dt>
+<dd>Arguments in atom-style command are not correct.</dd>
+<dt><em>Invalid bond table length</em></dt>
+<dd>Length must be 2 or greater.</dd>
+<dt><em>Invalid bond type in Bonds section of data file</em></dt>
+<dd>Bond type must be positive integer and within range of specified bond
+types.</dd>
+<dt><em>Invalid bond type in Bonds section of molecule file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid bond type in create_bonds command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid bond type in fix bond/break command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid bond type in fix bond/create command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid bond type index for fix shake</em></dt>
+<dd>Self-explanatory.  Check the fix shake command in the input script.</dd>
+<dt><em>Invalid coeffs for this dihedral style</em></dt>
+<dd>Cannot set class 2 coeffs in data file for this dihedral style.</dd>
+<dt><em>Invalid color in dump_modify command</em></dt>
+<dd>The specified color name was not in the list of recognized colors.
+See the dump_modify doc page.</dd>
+<dt><em>Invalid color map min/max values</em></dt>
+<dd>The min/max values are not consistent with either each other or
+with values in the color map.</dd>
+<dt><em>Invalid command-line argument</em></dt>
+<dd>One or more command-line arguments is invalid.  Check the syntax of
+the command you are using to launch LAMMPS.</dd>
+<dt><em>Invalid compute ID in variable formula</em></dt>
+<dd>The compute is not recognized.</dd>
+<dt><em>Invalid create_atoms rotation vector for 2d model</em></dt>
+<dd>The rotation vector can only have a z component.</dd>
+<dt><em>Invalid custom OpenCL parameter string.</em></dt>
+<dd>There are not enough or too many parameters in the custom string for package
+GPU.</dd>
+<dt><em>Invalid cutoff in comm_modify command</em></dt>
+<dd>Specified cutoff must be &gt;= 0.0.</dd>
+<dt><em>Invalid cutoffs in pair_write command</em></dt>
+<dd>Inner cutoff must be larger than 0.0 and less than outer cutoff.</dd>
+<dt><em>Invalid d1 or d2 value for pair colloid coeff</em></dt>
+<dd>Neither d1 or d2 can be &lt; 0.</dd>
+<dt><em>Invalid data file section: Angle Coeffs</em></dt>
+<dd>Atom style does not allow angles.</dd>
+<dt><em>Invalid data file section: AngleAngle Coeffs</em></dt>
+<dd>Atom style does not allow impropers.</dd>
+<dt><em>Invalid data file section: AngleAngleTorsion Coeffs</em></dt>
+<dd>Atom style does not allow dihedrals.</dd>
+<dt><em>Invalid data file section: AngleTorsion Coeffs</em></dt>
+<dd>Atom style does not allow dihedrals.</dd>
+<dt><em>Invalid data file section: Angles</em></dt>
+<dd>Atom style does not allow angles.</dd>
+<dt><em>Invalid data file section: Bodies</em></dt>
+<dd>Atom style does not allow bodies.</dd>
+<dt><em>Invalid data file section: Bond Coeffs</em></dt>
+<dd>Atom style does not allow bonds.</dd>
+<dt><em>Invalid data file section: BondAngle Coeffs</em></dt>
+<dd>Atom style does not allow angles.</dd>
+<dt><em>Invalid data file section: BondBond Coeffs</em></dt>
+<dd>Atom style does not allow angles.</dd>
+<dt><em>Invalid data file section: BondBond13 Coeffs</em></dt>
+<dd>Atom style does not allow dihedrals.</dd>
+<dt><em>Invalid data file section: Bonds</em></dt>
+<dd>Atom style does not allow bonds.</dd>
+<dt><em>Invalid data file section: Dihedral Coeffs</em></dt>
+<dd>Atom style does not allow dihedrals.</dd>
+<dt><em>Invalid data file section: Dihedrals</em></dt>
+<dd>Atom style does not allow dihedrals.</dd>
+<dt><em>Invalid data file section: Ellipsoids</em></dt>
+<dd>Atom style does not allow ellipsoids.</dd>
+<dt><em>Invalid data file section: EndBondTorsion Coeffs</em></dt>
+<dd>Atom style does not allow dihedrals.</dd>
+<dt><em>Invalid data file section: Improper Coeffs</em></dt>
+<dd>Atom style does not allow impropers.</dd>
+<dt><em>Invalid data file section: Impropers</em></dt>
+<dd>Atom style does not allow impropers.</dd>
+<dt><em>Invalid data file section: Lines</em></dt>
+<dd>Atom style does not allow lines.</dd>
+<dt><em>Invalid data file section: MiddleBondTorsion Coeffs</em></dt>
+<dd>Atom style does not allow dihedrals.</dd>
+<dt><em>Invalid data file section: Triangles</em></dt>
+<dd>Atom style does not allow triangles.</dd>
+<dt><em>Invalid delta_conf in tad command</em></dt>
+<dd>The value must be between 0 and 1 inclusive.</dd>
+<dt><em>Invalid density in Atoms section of data file</em></dt>
+<dd>Density value cannot be &lt;= 0.0.</dd>
+<dt><em>Invalid density in set command</em></dt>
+<dd>Density must be &gt; 0.0.</dd>
+<dt><em>Invalid diameter in set command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid dihedral type in Dihedrals section of data file</em></dt>
+<dd>Dihedral type must be positive integer and within range of specified
+dihedral types.</dd>
+<dt><em>Invalid dihedral type in dihedrals section of molecule file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid dipole length in set command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid displace_atoms rotate axis for 2d</em></dt>
+<dd>Axis must be in z direction.</dd>
+<dt><em>Invalid dump dcd filename</em></dt>
+<dd>Filenames used with the dump dcd style cannot be binary or compressed
+or cause multiple files to be written.</dd>
+<dt><em>Invalid dump frequency</em></dt>
+<dd>Dump frequency must be 1 or greater.</dd>
+<dt><em>Invalid dump image element name</em></dt>
+<dd>The specified element name was not in the standard list of elements.
+See the dump_modify doc page.</dd>
+<dt><em>Invalid dump image filename</em></dt>
+<dd>The file produced by dump image cannot be binary and must
+be for a single processor.</dd>
+<dt><em>Invalid dump image persp value</em></dt>
+<dd>Persp value must be &gt;= 0.0.</dd>
+<dt><em>Invalid dump image theta value</em></dt>
+<dd>Theta must be between 0.0 and 180.0 inclusive.</dd>
+<dt><em>Invalid dump image zoom value</em></dt>
+<dd>Zoom value must be &gt; 0.0.</dd>
+<dt><em>Invalid dump movie filename</em></dt>
+<dd>The file produced by dump movie cannot be binary or compressed
+and must be a single file for a single processor.</dd>
+<dt><em>Invalid dump xtc filename</em></dt>
+<dd>Filenames used with the dump xtc style cannot be binary or compressed
+or cause multiple files to be written.</dd>
+<dt><em>Invalid dump xyz filename</em></dt>
+<dd>Filenames used with the dump xyz style cannot be binary or cause files
+to be written by each processor.</dd>
+<dt><em>Invalid dump_modify threshhold operator</em></dt>
+<dd>Operator keyword used for threshold specification in not recognized.</dd>
+<dt><em>Invalid entry in -reorder file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid fix ID in variable formula</em></dt>
+<dd>The fix is not recognized.</dd>
+<dt><em>Invalid fix ave/time off column</em></dt>
+<dd>Self-explantory.</dd>
+<dt><em>Invalid fix box/relax command for a 2d simulation</em></dt>
+<dd>Fix box/relax styles involving the z dimension cannot be used in
+a 2d simulation.</dd>
+<dt><em>Invalid fix box/relax command pressure settings</em></dt>
+<dd>If multiple dimensions are coupled, those dimensions must be specified.</dd>
+<dt><em>Invalid fix box/relax pressure settings</em></dt>
+<dd>Settings for coupled dimensions must be the same.</dd>
+<dt><em>Invalid fix nvt/npt/nph command for a 2d simulation</em></dt>
+<dd>Cannot control z dimension in a 2d model.</dd>
+<dt><em>Invalid fix nvt/npt/nph command pressure settings</em></dt>
+<dd>If multiple dimensions are coupled, those dimensions must be
+specified.</dd>
+<dt><em>Invalid fix nvt/npt/nph pressure settings</em></dt>
+<dd>Settings for coupled dimensions must be the same.</dd>
+<dt><em>Invalid fix press/berendsen for a 2d simulation</em></dt>
+<dd>The z component of pressure cannot be controlled for a 2d model.</dd>
+<dt><em>Invalid fix press/berendsen pressure settings</em></dt>
+<dd>Settings for coupled dimensions must be the same.</dd>
+<dt><em>Invalid fix qeq parameter file</em></dt>
+<dd>Element index &gt; number of atom types.</dd>
+<dt><em>Invalid fix rigid npt/nph command for a 2d simulation</em></dt>
+<dd>Cannot control z dimension in a 2d model.</dd>
+<dt><em>Invalid fix rigid npt/nph command pressure settings</em></dt>
+<dd>If multiple dimensions are coupled, those dimensions must be
+specified.</dd>
+<dt><em>Invalid fix rigid/small npt/nph command for a 2d simulation</em></dt>
+<dd>Cannot control z dimension in a 2d model.</dd>
+<dt><em>Invalid fix rigid/small npt/nph command pressure settings</em></dt>
+<dd>If multiple dimensions are coupled, those dimensions must be
+specified.</dd>
+<dt><em>Invalid flag in force field section of restart file</em></dt>
+<dd>Unrecognized entry in restart file.</dd>
+<dt><em>Invalid flag in header section of restart file</em></dt>
+<dd>Unrecognized entry in restart file.</dd>
+<dt><em>Invalid flag in peratom section of restart file</em></dt>
+<dd>The format of this section of the file is not correct.</dd>
+<dt><em>Invalid flag in type arrays section of restart file</em></dt>
+<dd>Unrecognized entry in restart file.</dd>
+<dt><em>Invalid format in Bodies section of data file</em></dt>
+<dd>The specified number of integer or floating point values does not
+appear.</dd>
+<dt><em>Invalid frequency in temper command</em></dt>
+<dd>Nevery must be &gt; 0.</dd>
+<dt><em>Invalid group ID in neigh_modify command</em></dt>
+<dd>A group ID used in the neigh_modify command does not exist.</dd>
+<dt><em>Invalid group function in variable formula</em></dt>
+<dd>Group function is not recognized.</dd>
+<dt><em>Invalid group in comm_modify command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid image up vector</em></dt>
+<dd>Up vector cannot be (0,0,0).</dd>
+<dt><em>Invalid immediate variable</em></dt>
+<dd>Syntax of immediate value is incorrect.</dd>
+<dt><em>Invalid improper type in Impropers section of data file</em></dt>
+<dd>Improper type must be positive integer and within range of specified
+improper types.</dd>
+<dt><em>Invalid improper type in impropers section of molecule file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid index for non-body particles in compute body/local command</em></dt>
+<dd>Only indices 1,2,3 can be used for non-body particles.</dd>
+<dt><em>Invalid index in compute body/local command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid keyword in angle table parameters</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid keyword in bond table parameters</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid keyword in compute angle/local command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid keyword in compute bond/local command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid keyword in compute dihedral/local command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid keyword in compute improper/local command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid keyword in compute pair/local command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid keyword in compute property/atom command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid keyword in compute property/chunk command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid keyword in compute property/local command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid keyword in dump cfg command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid keyword in pair table parameters</em></dt>
+<dd>Keyword used in list of table parameters is not recognized.</dd>
+<dt><em>Invalid length in set command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid mass in set command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid mass line in data file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid mass value</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid math function in variable formula</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid math/group/special function in variable formula</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid option in lattice command for non-custom style</em></dt>
+<dd>Certain lattice keywords are not supported unless the
+lattice style is &#8220;custom&#8221;.</dd>
+<dt><em>Invalid order of forces within respa levels</em></dt>
+<dd>For respa, ordering of force computations within respa levels must
 obey certain rules.  E.g. bonds cannot be compute less frequently than
 angles, pairwise forces cannot be computed less frequently than
-kspace, etc. 
-
-<DT><I>Invalid pair table cutoff</I> 
-
-<DD>Cutoffs in pair_coeff command are not valid with read-in pair table. 
-
-<DT><I>Invalid pair table length</I> 
-
-<DD>Length of read-in pair table is invalid 
-
-<DT><I>Invalid param file for fix qeq/shielded</I> 
-
-<DD>Invalid value of gamma. 
-
-<DT><I>Invalid param file for fix qeq/slater</I> 
-
-<DD>Zeta value is 0.0. 
-
-<DT><I>Invalid partitions in processors part command</I> 
-
-<DD>Valid partitions are numbered 1 to N and the sender and receiver
-cannot be the same partition. 
-
-<DT><I>Invalid python command</I> 
-
-<DD>Self-explanatory.  Check the input script syntax and compare to the
+kspace, etc.</dd>
+<dt><em>Invalid pair table cutoff</em></dt>
+<dd>Cutoffs in pair_coeff command are not valid with read-in pair table.</dd>
+<dt><em>Invalid pair table length</em></dt>
+<dd>Length of read-in pair table is invalid</dd>
+<dt><em>Invalid param file for fix qeq/shielded</em></dt>
+<dd>Invalid value of gamma.</dd>
+<dt><em>Invalid param file for fix qeq/slater</em></dt>
+<dd>Zeta value is 0.0.</dd>
+<dt><em>Invalid partitions in processors part command</em></dt>
+<dd>Valid partitions are numbered 1 to N and the sender and receiver
+cannot be the same partition.</dd>
+<dt><em>Invalid python command</em></dt>
+<dd>Self-explanatory.  Check the input script syntax and compare to the
 documentation for the command.  You can use -echo screen as a
-command-line option when running LAMMPS to see the offending line. 
-
-<DT><I>Invalid radius in Atoms section of data file</I> 
-
-<DD>Radius must be >= 0.0. 
-
-<DT><I>Invalid random number seed in fix ttm command</I> 
-
-<DD>Random number seed must be > 0. 
-
-<DT><I>Invalid random number seed in set command</I> 
-
-<DD>Random number seed must be > 0. 
-
-<DT><I>Invalid replace values in compute reduce</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid rigid body ID in fix rigid file</I> 
-
-<DD>The ID does not match the number of an existing ID of rigid bodies
-that are defined by the fix rigid command. 
-
-<DT><I>Invalid rigid body ID in fix rigid/small file</I> 
-
-<DD>The ID does not match the number of an existing ID of rigid bodies
-that are defined by the fix rigid/small command. 
-
-<DT><I>Invalid run command N value</I> 
-
-<DD>The number of timesteps must fit in a 32-bit integer.  If you want to
-run for more steps than this, perform multiple shorter runs. 
-
-<DT><I>Invalid run command start/stop value</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid run command upto value</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid seed for Marsaglia random # generator</I> 
-
-<DD>The initial seed for this random number generator must be a positive
-integer less than or equal to 900 million. 
-
-<DT><I>Invalid seed for Park random # generator</I> 
-
-<DD>The initial seed for this random number generator must be a positive
-integer. 
-
-<DT><I>Invalid shake angle type in molecule file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid shake atom in molecule file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid shake bond type in molecule file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid shake flag in molecule file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid shape in Ellipsoids section of data file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid shape in Triangles section of data file</I> 
-
-<DD>Two or more of the triangle corners are duplicate points. 
-
-<DT><I>Invalid shape in set command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid shear direction for fix wall/gran</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid special atom index in molecule file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid special function in variable formula</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid style in pair_write command</I> 
-
-<DD>Self-explanatory.  Check the input script. 
-
-<DT><I>Invalid syntax in variable formula</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid t_event in prd command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid t_event in tad command</I> 
-
-<DD>The value must be greater than 0. 
-
-<DT><I>Invalid template atom in Atoms section of data file</I> 
-
-<DD>The atom indices must be between 1 to N, where N is the number of
-atoms in the template molecule the atom belongs to. 
-
-<DT><I>Invalid template index in Atoms section of data file</I> 
-
-<DD>The template indices must be between 1 to N, where N is the number of
-molecules in the template. 
-
-<DT><I>Invalid thermo keyword in variable formula</I> 
-
-<DD>The keyword is not recognized. 
-
-<DT><I>Invalid threads_per_atom specified.</I> 
-
-<DD>For 3-body potentials on the GPU, the threads_per_atom setting cannot be
-greater than 4 for NVIDIA GPUs. 
-
-<DT><I>Invalid timestep reset for fix ave/atom</I> 
-
-<DD>Resetting the timestep has invalidated the sequence of timesteps this
-fix needs to process. 
-
-<DT><I>Invalid timestep reset for fix ave/chunk</I> 
-
-<DD>Resetting the timestep has invalidated the sequence of timesteps this
-fix needs to process. 
-
-<DT><I>Invalid timestep reset for fix ave/correlate</I> 
-
-<DD>Resetting the timestep has invalidated the sequence of timesteps this
-fix needs to process. 
-
-<DT><I>Invalid timestep reset for fix ave/histo</I> 
-
-<DD>Resetting the timestep has invalidated the sequence of timesteps this
-fix needs to process. 
-
-<DT><I>Invalid timestep reset for fix ave/spatial</I> 
-
-<DD>Resetting the timestep has invalidated the sequence of timesteps this
-fix needs to process. 
-
-<DT><I>Invalid timestep reset for fix ave/time</I> 
-
-<DD>Resetting the timestep has invalidated the sequence of timesteps this
-fix needs to process. 
-
-<DT><I>Invalid tmax in tad command</I> 
-
-<DD>The value must be greater than 0.0. 
-
-<DT><I>Invalid type for mass set</I> 
-
-<DD>Mass command must set a type from 1-N where N is the number of atom
-types. 
-
-<DT><I>Invalid use of library file() function</I> 
-
-<DD>This function is called thru the library interface.  This
-error should not occur.  Contact the developers if it does. 
-
-<DT><I>Invalid value in set command</I> 
-
-<DD>The value specified for the setting is invalid, likely because it is
-too small or too large. 
-
-<DT><I>Invalid variable evaluation in variable formula</I> 
-
-<DD>A variable used in a formula could not be evaluated. 
-
-<DT><I>Invalid variable in next command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invalid variable name</I> 
-
-<DD>Variable name used in an input script line is invalid. 
-
-<DT><I>Invalid variable name in variable formula</I> 
-
-<DD>Variable name is not recognized. 
-
-<DT><I>Invalid variable style in special function next</I> 
-
-<DD>Only file-style or atomfile-style variables can be used with next(). 
-
-<DT><I>Invalid variable style with next command</I> 
-
-<DD>Variable styles <I>equal</I> and <I>world</I> cannot be used in a next
-command. 
-
-<DT><I>Invalid volume in set command</I> 
-
-<DD>Volume must be > 0.0. 
-
-<DT><I>Invalid wiggle direction for fix wall/gran</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invoked angle equil angle on angle style none</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invoked angle single on angle style none</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invoked bond equil distance on bond style none</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invoked bond single on bond style none</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Invoked pair single on pair style none</I> 
-
-<DD>A command (e.g. a dump) attempted to invoke the single() function on a
+command-line option when running LAMMPS to see the offending line.</dd>
+<dt><em>Invalid radius in Atoms section of data file</em></dt>
+<dd>Radius must be &gt;= 0.0.</dd>
+<dt><em>Invalid random number seed in fix ttm command</em></dt>
+<dd>Random number seed must be &gt; 0.</dd>
+<dt><em>Invalid random number seed in set command</em></dt>
+<dd>Random number seed must be &gt; 0.</dd>
+<dt><em>Invalid replace values in compute reduce</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid rigid body ID in fix rigid file</em></dt>
+<dd>The ID does not match the number of an existing ID of rigid bodies
+that are defined by the fix rigid command.</dd>
+<dt><em>Invalid rigid body ID in fix rigid/small file</em></dt>
+<dd>The ID does not match the number of an existing ID of rigid bodies
+that are defined by the fix rigid/small command.</dd>
+<dt><em>Invalid run command N value</em></dt>
+<dd>The number of timesteps must fit in a 32-bit integer.  If you want to
+run for more steps than this, perform multiple shorter runs.</dd>
+<dt><em>Invalid run command start/stop value</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid run command upto value</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid seed for Marsaglia random # generator</em></dt>
+<dd>The initial seed for this random number generator must be a positive
+integer less than or equal to 900 million.</dd>
+<dt><em>Invalid seed for Park random # generator</em></dt>
+<dd>The initial seed for this random number generator must be a positive
+integer.</dd>
+<dt><em>Invalid shake angle type in molecule file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid shake atom in molecule file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid shake bond type in molecule file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid shake flag in molecule file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid shape in Ellipsoids section of data file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid shape in Triangles section of data file</em></dt>
+<dd>Two or more of the triangle corners are duplicate points.</dd>
+<dt><em>Invalid shape in set command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid shear direction for fix wall/gran</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid special atom index in molecule file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid special function in variable formula</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid style in pair_write command</em></dt>
+<dd>Self-explanatory.  Check the input script.</dd>
+<dt><em>Invalid syntax in variable formula</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid t_event in prd command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid t_event in tad command</em></dt>
+<dd>The value must be greater than 0.</dd>
+<dt><em>Invalid template atom in Atoms section of data file</em></dt>
+<dd>The atom indices must be between 1 to N, where N is the number of
+atoms in the template molecule the atom belongs to.</dd>
+<dt><em>Invalid template index in Atoms section of data file</em></dt>
+<dd>The template indices must be between 1 to N, where N is the number of
+molecules in the template.</dd>
+<dt><em>Invalid thermo keyword in variable formula</em></dt>
+<dd>The keyword is not recognized.</dd>
+<dt><em>Invalid threads_per_atom specified.</em></dt>
+<dd>For 3-body potentials on the GPU, the threads_per_atom setting cannot be
+greater than 4 for NVIDIA GPUs.</dd>
+<dt><em>Invalid timestep reset for fix ave/atom</em></dt>
+<dd>Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process.</dd>
+<dt><em>Invalid timestep reset for fix ave/chunk</em></dt>
+<dd>Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process.</dd>
+<dt><em>Invalid timestep reset for fix ave/correlate</em></dt>
+<dd>Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process.</dd>
+<dt><em>Invalid timestep reset for fix ave/histo</em></dt>
+<dd>Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process.</dd>
+<dt><em>Invalid timestep reset for fix ave/spatial</em></dt>
+<dd>Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process.</dd>
+<dt><em>Invalid timestep reset for fix ave/time</em></dt>
+<dd>Resetting the timestep has invalidated the sequence of timesteps this
+fix needs to process.</dd>
+<dt><em>Invalid tmax in tad command</em></dt>
+<dd>The value must be greater than 0.0.</dd>
+<dt><em>Invalid type for mass set</em></dt>
+<dd>Mass command must set a type from 1-N where N is the number of atom
+types.</dd>
+<dt><em>Invalid use of library file() function</em></dt>
+<dd>This function is called thru the library interface.  This
+error should not occur.  Contact the developers if it does.</dd>
+<dt><em>Invalid value in set command</em></dt>
+<dd>The value specified for the setting is invalid, likely because it is
+too small or too large.</dd>
+<dt><em>Invalid variable evaluation in variable formula</em></dt>
+<dd>A variable used in a formula could not be evaluated.</dd>
+<dt><em>Invalid variable in next command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invalid variable name</em></dt>
+<dd>Variable name used in an input script line is invalid.</dd>
+<dt><em>Invalid variable name in variable formula</em></dt>
+<dd>Variable name is not recognized.</dd>
+<dt><em>Invalid variable style in special function next</em></dt>
+<dd>Only file-style or atomfile-style variables can be used with next().</dd>
+<dt><em>Invalid variable style with next command</em></dt>
+<dd>Variable styles <em>equal</em> and <em>world</em> cannot be used in a next
+command.</dd>
+<dt><em>Invalid volume in set command</em></dt>
+<dd>Volume must be &gt; 0.0.</dd>
+<dt><em>Invalid wiggle direction for fix wall/gran</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invoked angle equil angle on angle style none</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invoked angle single on angle style none</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invoked bond equil distance on bond style none</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invoked bond single on bond style none</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Invoked pair single on pair style none</em></dt>
+<dd>A command (e.g. a dump) attempted to invoke the single() function on a
 pair style none, which is illegal.  You are probably attempting to
-compute per-atom quantities with an undefined pair style. 
-
-<DT><I>Invoking coulombic in pair style lj/coul requires atom attribute q</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Invoking coulombic in pair style lj/long/dipole/long requires atom attribute q</I> 
-
-<DD>The atom style defined does not have these attributes. 
-
-<DT><I>KIM neighbor iterator exceeded range</I> 
-
-<DD>This should not happen.  It likely indicates a bug
+compute per-atom quantities with an undefined pair style.</dd>
+<dt><em>Invoking coulombic in pair style lj/coul requires atom attribute q</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Invoking coulombic in pair style lj/long/dipole/long requires atom attribute q</em></dt>
+<dd>The atom style defined does not have these attributes.</dd>
+<dt><em>KIM neighbor iterator exceeded range</em></dt>
+<dd>This should not happen.  It likely indicates a bug
 in the KIM implementation of the interatomic potential
-where it is requesting neighbors incorrectly. 
-
-<DT><I>KOKKOS package does not yet support comm_style tiled</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>KOKKOS package requires a kokkos enabled atom_style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>KSpace accuracy must be > 0</I> 
-
-<DD>The kspace accuracy designated in the input must be greater than zero. 
-
-<DT><I>KSpace accuracy too large to estimate G vector</I> 
-
-<DD>Reduce the accuracy request or specify gwald explicitly
-via the kspace_modify command. 
-
-<DT><I>KSpace accuracy too low</I> 
-
-<DD>Requested accuracy must be less than 1.0. 
-
-<DT><I>KSpace solver requires a pair style</I> 
-
-<DD>No pair style is defined. 
-
-<DT><I>KSpace style does not yet support triclinic geometries</I> 
-
-<DD>The specified kspace style does not allow for non-orthogonal
-simulation boxes. 
-
-<DT><I>KSpace style has not yet been set</I> 
-
-<DD>Cannot use kspace_modify command until a kspace style is set. 
-
-<DT><I>KSpace style is incompatible with Pair style</I> 
-
-<DD>Setting a kspace style requires that a pair style with matching
-long-range Coulombic or dispersion components be used. 
-
-<DT><I>Keyword %s in MEAM parameter file not recognized</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Kspace style does not support compute group/group</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Kspace style pppm/disp/tip4p requires newton on</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Kspace style pppm/tip4p requires newton on</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Kspace style requires atom attribute q</I> 
-
-<DD>The atom style defined does not have these attributes. 
-
-<DT><I>Kspace_modify eigtol must be smaller than one</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>LAMMPS is not built with Python embedded</I> 
-
-<DD>This is done by including the PYTHON package before LAMMPS is built.
-This is required to use python-style variables. 
-
-<DT><I>LAMMPS unit_style lj not supported by KIM models</I> 
-
-<DD>Self-explanatory. Check the input script or data file. 
-
-<DT><I>LJ6 off not supported in pair_style buck/long/coul/long</I> 
-
-<DD>Self-exlanatory. 
-
-<DT><I>Label wasn't found in input script</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Lattice orient vectors are not orthogonal</I> 
-
-<DD>The three specified lattice orientation vectors must be mutually
-orthogonal. 
-
-<DT><I>Lattice orient vectors are not right-handed</I> 
-
-<DD>The three specified lattice orientation vectors must create a
-right-handed coordinate system such that a1 cross a2 = a3. 
-
-<DT><I>Lattice primitive vectors are collinear</I> 
-
-<DD>The specified lattice primitive vectors do not for a unit cell with
-non-zero volume. 
-
-<DT><I>Lattice settings are not compatible with 2d simulation</I> 
-
-<DD>One or more of the specified lattice vectors has a non-zero z
-component. 
-
-<DT><I>Lattice spacings are invalid</I> 
-
-<DD>Each x,y,z spacing must be > 0. 
-
-<DT><I>Lattice style incompatible with simulation dimension</I> 
-
-<DD>2d simulation can use sq, sq2, or hex lattice.  3d simulation can use
-sc, bcc, or fcc lattice. 
-
-<DT><I>Log of zero/negative value in variable formula</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Lost atoms via balance: original %ld current %ld</I> 
-
-<DD>This should not occur.  Report the problem to the developers. 
-
-<DT><I>Lost atoms: original %ld current %ld</I> 
-
-<DD>Lost atoms are checked for each time thermo output is done.  See the
+where it is requesting neighbors incorrectly.</dd>
+<dt><em>KOKKOS package does not yet support comm_style tiled</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>KOKKOS package requires a kokkos enabled atom_style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>KSpace accuracy must be &gt; 0</em></dt>
+<dd>The kspace accuracy designated in the input must be greater than zero.</dd>
+<dt><em>KSpace accuracy too large to estimate G vector</em></dt>
+<dd>Reduce the accuracy request or specify gwald explicitly
+via the kspace_modify command.</dd>
+<dt><em>KSpace accuracy too low</em></dt>
+<dd>Requested accuracy must be less than 1.0.</dd>
+<dt><em>KSpace solver requires a pair style</em></dt>
+<dd>No pair style is defined.</dd>
+<dt><em>KSpace style does not yet support triclinic geometries</em></dt>
+<dd>The specified kspace style does not allow for non-orthogonal
+simulation boxes.</dd>
+<dt><em>KSpace style has not yet been set</em></dt>
+<dd>Cannot use kspace_modify command until a kspace style is set.</dd>
+<dt><em>KSpace style is incompatible with Pair style</em></dt>
+<dd>Setting a kspace style requires that a pair style with matching
+long-range Coulombic or dispersion components be used.</dd>
+<dt><em>Keyword %s in MEAM parameter file not recognized</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Kspace style does not support compute group/group</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Kspace style pppm/disp/tip4p requires newton on</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Kspace style pppm/tip4p requires newton on</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Kspace style requires atom attribute q</em></dt>
+<dd>The atom style defined does not have these attributes.</dd>
+<dt><em>Kspace_modify eigtol must be smaller than one</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>LAMMPS is not built with Python embedded</em></dt>
+<dd>This is done by including the PYTHON package before LAMMPS is built.
+This is required to use python-style variables.</dd>
+<dt><em>LAMMPS unit_style lj not supported by KIM models</em></dt>
+<dd>Self-explanatory. Check the input script or data file.</dd>
+<dt><em>LJ6 off not supported in pair_style buck/long/coul/long</em></dt>
+<dd>Self-exlanatory.</dd>
+<dt><em>Label wasn&#8217;t found in input script</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Lattice orient vectors are not orthogonal</em></dt>
+<dd>The three specified lattice orientation vectors must be mutually
+orthogonal.</dd>
+<dt><em>Lattice orient vectors are not right-handed</em></dt>
+<dd>The three specified lattice orientation vectors must create a
+right-handed coordinate system such that a1 cross a2 = a3.</dd>
+<dt><em>Lattice primitive vectors are collinear</em></dt>
+<dd>The specified lattice primitive vectors do not for a unit cell with
+non-zero volume.</dd>
+<dt><em>Lattice settings are not compatible with 2d simulation</em></dt>
+<dd>One or more of the specified lattice vectors has a non-zero z
+component.</dd>
+<dt><em>Lattice spacings are invalid</em></dt>
+<dd>Each x,y,z spacing must be &gt; 0.</dd>
+<dt><em>Lattice style incompatible with simulation dimension</em></dt>
+<dd>2d simulation can use sq, sq2, or hex lattice.  3d simulation can use
+sc, bcc, or fcc lattice.</dd>
+<dt><em>Log of zero/negative value in variable formula</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Lost atoms via balance: original %ld current %ld</em></dt>
+<dd>This should not occur.  Report the problem to the developers.</dd>
+<dt><em>Lost atoms: original %ld current %ld</em></dt>
+<dd>Lost atoms are checked for each time thermo output is done.  See the
 thermo_modify lost command for options.  Lost atoms usually indicate
 bad dynamics, e.g. atoms have been blown far out of the simulation
-box, or moved futher than one processor's sub-domain away before
-reneighboring. 
-
-<DT><I>MEAM library error %d</I> 
-
-<DD>A call to the MEAM Fortran library returned an error. 
-
-<DT><I>MPI_LMP_BIGINT and bigint in lmptype.h are not compatible</I> 
-
-<DD>The size of the MPI datatype does not match the size of a bigint. 
-
-<DT><I>MPI_LMP_TAGINT and tagint in lmptype.h are not compatible</I> 
-
-<DD>The size of the MPI datatype does not match the size of a tagint. 
-
-<DT><I>MSM can only currently be used with comm_style brick</I> 
-
-<DD>This is a current restriction in LAMMPS. 
-
-<DT><I>MSM grid is too large</I> 
-
-<DD>The global MSM grid is larger than OFFSET in one or more dimensions.
+box, or moved futher than one processor&#8217;s sub-domain away before
+reneighboring.</dd>
+<dt><em>MEAM library error %d</em></dt>
+<dd>A call to the MEAM Fortran library returned an error.</dd>
+<dt><em>MPI_LMP_BIGINT and bigint in lmptype.h are not compatible</em></dt>
+<dd>The size of the MPI datatype does not match the size of a bigint.</dd>
+<dt><em>MPI_LMP_TAGINT and tagint in lmptype.h are not compatible</em></dt>
+<dd>The size of the MPI datatype does not match the size of a tagint.</dd>
+<dt><em>MSM can only currently be used with comm_style brick</em></dt>
+<dd>This is a current restriction in LAMMPS.</dd>
+<dt><em>MSM grid is too large</em></dt>
+<dd>The global MSM grid is larger than OFFSET in one or more dimensions.
 OFFSET is currently set to 16384.  You likely need to decrease the
-requested accuracy. 
-
-<DT><I>MSM order must be 4, 6, 8, or 10</I> 
-
-<DD>This is a limitation of the MSM implementation in LAMMPS:
-the MSM order can only be 4, 6, 8, or 10. 
-
-<DT><I>Mass command before simulation box is defined</I> 
-
-<DD>The mass command cannot be used before a read_data, read_restart, or
-create_box command. 
-
-<DT><I>Matrix factorization to split dispersion coefficients failed</I> 
-
-<DD>This should not normally happen.  Contact the developers. 
-
-<DT><I>Min_style command before simulation box is defined</I> 
-
-<DD>The min_style command cannot be used before a read_data, read_restart,
-or create_box command. 
-
-<DT><I>Minimization could not find thermo_pe compute</I> 
-
-<DD>This compute is created by the thermo command.  It must have been
-explicitly deleted by a uncompute command. 
-
-<DT><I>Minimize command before simulation box is defined</I> 
-
-<DD>The minimize command cannot be used before a read_data, read_restart,
-or create_box command. 
-
-<DT><I>Mismatched brackets in variable</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Mismatched compute in variable formula</I> 
-
-<DD>A compute is referenced incorrectly or a compute that produces per-atom
-values is used in an equal-style variable formula. 
-
-<DT><I>Mismatched fix in variable formula</I> 
-
-<DD>A fix is referenced incorrectly or a fix that produces per-atom
-values is used in an equal-style variable formula. 
-
-<DT><I>Mismatched variable in variable formula</I> 
-
-<DD>A variable is referenced incorrectly or an atom-style variable that
+requested accuracy.</dd>
+<dt><em>MSM order must be 4, 6, 8, or 10</em></dt>
+<dd>This is a limitation of the MSM implementation in LAMMPS:
+the MSM order can only be 4, 6, 8, or 10.</dd>
+<dt><em>Mass command before simulation box is defined</em></dt>
+<dd>The mass command cannot be used before a read_data, read_restart, or
+create_box command.</dd>
+<dt><em>Matrix factorization to split dispersion coefficients failed</em></dt>
+<dd>This should not normally happen.  Contact the developers.</dd>
+<dt><em>Min_style command before simulation box is defined</em></dt>
+<dd>The min_style command cannot be used before a read_data, read_restart,
+or create_box command.</dd>
+<dt><em>Minimization could not find thermo_pe compute</em></dt>
+<dd>This compute is created by the thermo command.  It must have been
+explicitly deleted by a uncompute command.</dd>
+<dt><em>Minimize command before simulation box is defined</em></dt>
+<dd>The minimize command cannot be used before a read_data, read_restart,
+or create_box command.</dd>
+<dt><em>Mismatched brackets in variable</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Mismatched compute in variable formula</em></dt>
+<dd>A compute is referenced incorrectly or a compute that produces per-atom
+values is used in an equal-style variable formula.</dd>
+<dt><em>Mismatched fix in variable formula</em></dt>
+<dd>A fix is referenced incorrectly or a fix that produces per-atom
+values is used in an equal-style variable formula.</dd>
+<dt><em>Mismatched variable in variable formula</em></dt>
+<dd>A variable is referenced incorrectly or an atom-style variable that
 produces per-atom values is used in an equal-style variable
-formula. 
-
-<DT><I>Modulo 0 in variable formula</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Molecule IDs too large for compute chunk/atom</I> 
-
-<DD>The IDs must not be larger than can be stored in a 32-bit integer
-since chunk IDs are 32-bit integers. 
-
-<DT><I>Molecule file has angles but no nangles setting</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Molecule file has bonds but no nbonds setting</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Molecule file has bonds but no special flags</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Molecule file has dihedrals but no ndihedrals setting</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Molecule file has impropers but no nimpropers setting</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Molecule file has special flags but no bonds</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Molecule file needs both Special Bond sections</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Molecule file shake flags not before shake atoms</I> 
-
-<DD>The order of the two sections is important. 
-
-<DT><I>Molecule file shake flags not before shake bonds</I> 
-
-<DD>The order of the two sections is important. 
-
-<DT><I>Molecule file shake info is incomplete</I> 
-
-<DD>All 3 SHAKE sections are needed. 
-
-<DT><I>Molecule file special list does not match special count</I> 
-
-<DD>The number of values in an atom's special list does not match count. 
-
-<DT><I>Molecule file z center-of-mass must be 0.0 for 2d</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Molecule file z coord must be 0.0 for 2d</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Molecule template ID for atom_style template does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Molecule template ID for create_atoms does not exist</I> 
-
-<DD>Self-explantory. 
-
-<DT><I>Molecule template ID for fix deposit does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Molecule template ID for fix gcmc does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Molecule template ID for fix pour does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Molecule template ID for fix rigid/small does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Molecule template ID for fix shake does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Molecule template ID must be alphanumeric or underscore characters</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Molecule toplogy/atom exceeds system topology/atom</I> 
-
-<DD>The number of bonds, angles, etc per-atom in the molecule exceeds the
+formula.</dd>
+<dt><em>Modulo 0 in variable formula</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Molecule IDs too large for compute chunk/atom</em></dt>
+<dd>The IDs must not be larger than can be stored in a 32-bit integer
+since chunk IDs are 32-bit integers.</dd>
+<dt><em>Molecule file has angles but no nangles setting</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Molecule file has bonds but no nbonds setting</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Molecule file has bonds but no special flags</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Molecule file has dihedrals but no ndihedrals setting</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Molecule file has impropers but no nimpropers setting</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Molecule file has special flags but no bonds</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Molecule file needs both Special Bond sections</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Molecule file shake flags not before shake atoms</em></dt>
+<dd>The order of the two sections is important.</dd>
+<dt><em>Molecule file shake flags not before shake bonds</em></dt>
+<dd>The order of the two sections is important.</dd>
+<dt><em>Molecule file shake info is incomplete</em></dt>
+<dd>All 3 SHAKE sections are needed.</dd>
+<dt><em>Molecule file special list does not match special count</em></dt>
+<dd>The number of values in an atom&#8217;s special list does not match count.</dd>
+<dt><em>Molecule file z center-of-mass must be 0.0 for 2d</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Molecule file z coord must be 0.0 for 2d</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Molecule template ID for atom_style template does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Molecule template ID for create_atoms does not exist</em></dt>
+<dd>Self-explantory.</dd>
+<dt><em>Molecule template ID for fix deposit does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Molecule template ID for fix gcmc does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Molecule template ID for fix pour does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Molecule template ID for fix rigid/small does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Molecule template ID for fix shake does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Molecule template ID must be alphanumeric or underscore characters</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Molecule toplogy/atom exceeds system topology/atom</em></dt>
+<dd>The number of bonds, angles, etc per-atom in the molecule exceeds the
 system setting.  See the create_box command for how to specify these
-values. 
-
-<DT><I>Molecule topology type exceeds system topology type</I> 
-
-<DD>The number of bond, angle, etc types in the molecule exceeds the
+values.</dd>
+<dt><em>Molecule topology type exceeds system topology type</em></dt>
+<dd>The number of bond, angle, etc types in the molecule exceeds the
 system setting.  See the create_box command for how to specify these
-values. 
-
-<DT><I>More than one fix deform</I> 
-
-<DD>Only one fix deform can be defined at a time. 
-
-<DT><I>More than one fix freeze</I> 
-
-<DD>Only one of these fixes can be defined, since the granular pair
-potentials access it. 
-
-<DT><I>More than one fix shake</I> 
-
-<DD>Only one fix shake can be defined. 
-
-<DT><I>Must define angle_style before Angle Coeffs</I> 
-
-<DD>Must use an angle_style command before reading a data file that
-defines Angle Coeffs. 
-
-<DT><I>Must define angle_style before BondAngle Coeffs</I> 
-
-<DD>Must use an angle_style command before reading a data file that
-defines Angle Coeffs. 
-
-<DT><I>Must define angle_style before BondBond Coeffs</I> 
-
-<DD>Must use an angle_style command before reading a data file that
-defines Angle Coeffs. 
-
-<DT><I>Must define bond_style before Bond Coeffs</I> 
-
-<DD>Must use a bond_style command before reading a data file that
-defines Bond Coeffs. 
-
-<DT><I>Must define dihedral_style before AngleAngleTorsion Coeffs</I> 
-
-<DD>Must use a dihedral_style command before reading a data file that
-defines AngleAngleTorsion Coeffs. 
-
-<DT><I>Must define dihedral_style before AngleTorsion Coeffs</I> 
-
-<DD>Must use a dihedral_style command before reading a data file that
-defines AngleTorsion Coeffs. 
-
-<DT><I>Must define dihedral_style before BondBond13 Coeffs</I> 
-
-<DD>Must use a dihedral_style command before reading a data file that
-defines BondBond13 Coeffs. 
-
-<DT><I>Must define dihedral_style before Dihedral Coeffs</I> 
-
-<DD>Must use a dihedral_style command before reading a data file that
-defines Dihedral Coeffs. 
-
-<DT><I>Must define dihedral_style before EndBondTorsion Coeffs</I> 
-
-<DD>Must use a dihedral_style command before reading a data file that
-defines EndBondTorsion Coeffs. 
-
-<DT><I>Must define dihedral_style before MiddleBondTorsion Coeffs</I> 
-
-<DD>Must use a dihedral_style command before reading a data file that
-defines MiddleBondTorsion Coeffs. 
-
-<DT><I>Must define improper_style before AngleAngle Coeffs</I> 
-
-<DD>Must use an improper_style command before reading a data file that
-defines AngleAngle Coeffs. 
-
-<DT><I>Must define improper_style before Improper Coeffs</I> 
-
-<DD>Must use an improper_style command before reading a data file that
-defines Improper Coeffs. 
-
-<DT><I>Must define pair_style before Pair Coeffs</I> 
-
-<DD>Must use a pair_style command before reading a data file that defines
-Pair Coeffs. 
-
-<DT><I>Must define pair_style before PairIJ Coeffs</I> 
-
-<DD>Must use a pair_style command before reading a data file that defines
-PairIJ Coeffs. 
-
-<DT><I>Must have more than one processor partition to temper</I> 
-
-<DD>Cannot use the temper command with only one processor partition.  Use
-the -partition command-line option. 
-
-<DT><I>Must read Atoms before Angles</I> 
-
-<DD>The Atoms section of a data file must come before an Angles section. 
-
-<DT><I>Must read Atoms before Bodies</I> 
-
-<DD>The Atoms section of a data file must come before a Bodies section. 
-
-<DT><I>Must read Atoms before Bonds</I> 
-
-<DD>The Atoms section of a data file must come before a Bonds section. 
-
-<DT><I>Must read Atoms before Dihedrals</I> 
-
-<DD>The Atoms section of a data file must come before a Dihedrals section. 
-
-<DT><I>Must read Atoms before Ellipsoids</I> 
-
-<DD>The Atoms section of a data file must come before a Ellipsoids
-section. 
-
-<DT><I>Must read Atoms before Impropers</I> 
-
-<DD>The Atoms section of a data file must come before an Impropers
-section. 
-
-<DT><I>Must read Atoms before Lines</I> 
-
-<DD>The Atoms section of a data file must come before a Lines section. 
-
-<DT><I>Must read Atoms before Triangles</I> 
-
-<DD>The Atoms section of a data file must come before a Triangles section. 
-
-<DT><I>Must read Atoms before Velocities</I> 
-
-<DD>The Atoms section of a data file must come before a Velocities
-section. 
-
-<DT><I>Must set both respa inner and outer</I> 
-
-<DD>Cannot use just the inner or outer option with respa without using the
-other. 
-
-<DT><I>Must set number of threads via package omp command</I> 
-
-<DD>Because you are using the USER-OMP package, set the number of threads
-via its settings, not by the pair_style snap nthreads setting. 
-
-<DT><I>Must shrink-wrap piston boundary</I> 
-
-<DD>The boundary style of the face where the piston is applied must be of
-type s (shrink-wrapped). 
-
-<DT><I>Must specify a region in fix deposit</I> 
-
-<DD>The region keyword must be specified with this fix. 
-
-<DT><I>Must specify a region in fix pour</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Must specify at least 2 types in fix atom/swap command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Must use 'kspace_modify pressure/scalar no' for rRESPA with kspace_style MSM</I> 
-
-<DD>The kspace scalar pressure option cannot (yet) be used with rRESPA. 
-
-<DT><I>Must use 'kspace_modify pressure/scalar no' for tensor components with kspace_style msm</I> 
-
-<DD>Otherwise MSM will compute only a scalar pressure.  See the kspace_modify
-command for details on this setting. 
-
-<DT><I>Must use 'kspace_modify pressure/scalar no' to obtain per-atom virial with kspace_style MSM</I> 
-
-<DD>The kspace scalar pressure option cannot be used to obtain per-atom virial. 
-
-<DT><I>Must use 'kspace_modify pressure/scalar no' with GPU MSM Pair styles</I> 
-
-<DD>The kspace scalar pressure option is not (yet) compatible with GPU MSM Pair styles. 
-
-<DT><I>Must use 'kspace_modify pressure/scalar no' with kspace_style msm/cg</I> 
-
-<DD>The kspace scalar pressure option is not compatible with kspace_style msm/cg. 
-
-<DT><I>Must use -in switch with multiple partitions</I> 
-
-<DD>A multi-partition simulation cannot read the input script from stdin.
-The -in command-line option must be used to specify a file. 
-
-<DT><I>Must use a block or cylinder region with fix pour</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Must use a block region with fix pour for 2d simulations</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Must use a bond style with TIP4P potential</I> 
-
-<DD>TIP4P potentials assume bond lengths in water are constrained
-by a fix shake command. 
-
-<DT><I>Must use a molecular atom style with fix poems molecule</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Must use a z-axis cylinder region with fix pour</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Must use an angle style with TIP4P potential</I> 
-
-<DD>TIP4P potentials assume angles in water are constrained by a fix shake
-command. 
-
-<DT><I>Must use atom map style array with Kokkos</I> 
-
-<DD>See the atom_modify map command. 
-
-<DT><I>Must use atom style with molecule IDs with fix bond/swap</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Must use pair_style comb or comb3 with fix qeq/comb</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Must use variable energy with fix addforce</I> 
-
-<DD>Must define an energy vartiable when applyting a dynamic
-force during minimization. 
-
-<DT><I>Must use variable energy with fix efield</I> 
-
-<DD>You must define an energy when performing a minimization with a
-variable E-field. 
-
-<DT><I>NEB command before simulation box is defined</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>NEB requires damped dynamics minimizer</I> 
-
-<DD>Use a different minimization style. 
-
-<DT><I>NEB requires use of fix neb</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>NL ramp in wall/piston only implemented in zlo for now</I> 
-
-<DD>The ramp keyword can only be used for piston applied to face zlo. 
-
-<DT><I>Need ntypes-1 delta_mu values in fix atom/swap command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Needed bonus data not in data file</I> 
-
-<DD>Some atom styles require bonus data.  See the read_data doc page for
-details. 
-
-<DT><I>Needed molecular topology not in data file</I> 
-
-<DD>The header of the data file indicated bonds, angles, etc would be
-included, but they are not present. 
-
-<DT><I>Neigh_modify exclude molecule requires atom attribute molecule</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Neigh_modify include group != atom_modify first group</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Neighbor delay must be 0 or multiple of every setting</I> 
-
-<DD>The delay and every parameters set via the neigh_modify command are
+values.</dd>
+<dt><em>More than one fix deform</em></dt>
+<dd>Only one fix deform can be defined at a time.</dd>
+<dt><em>More than one fix freeze</em></dt>
+<dd>Only one of these fixes can be defined, since the granular pair
+potentials access it.</dd>
+<dt><em>More than one fix shake</em></dt>
+<dd>Only one fix shake can be defined.</dd>
+<dt><em>Must define angle_style before Angle Coeffs</em></dt>
+<dd>Must use an angle_style command before reading a data file that
+defines Angle Coeffs.</dd>
+<dt><em>Must define angle_style before BondAngle Coeffs</em></dt>
+<dd>Must use an angle_style command before reading a data file that
+defines Angle Coeffs.</dd>
+<dt><em>Must define angle_style before BondBond Coeffs</em></dt>
+<dd>Must use an angle_style command before reading a data file that
+defines Angle Coeffs.</dd>
+<dt><em>Must define bond_style before Bond Coeffs</em></dt>
+<dd>Must use a bond_style command before reading a data file that
+defines Bond Coeffs.</dd>
+<dt><em>Must define dihedral_style before AngleAngleTorsion Coeffs</em></dt>
+<dd>Must use a dihedral_style command before reading a data file that
+defines AngleAngleTorsion Coeffs.</dd>
+<dt><em>Must define dihedral_style before AngleTorsion Coeffs</em></dt>
+<dd>Must use a dihedral_style command before reading a data file that
+defines AngleTorsion Coeffs.</dd>
+<dt><em>Must define dihedral_style before BondBond13 Coeffs</em></dt>
+<dd>Must use a dihedral_style command before reading a data file that
+defines BondBond13 Coeffs.</dd>
+<dt><em>Must define dihedral_style before Dihedral Coeffs</em></dt>
+<dd>Must use a dihedral_style command before reading a data file that
+defines Dihedral Coeffs.</dd>
+<dt><em>Must define dihedral_style before EndBondTorsion Coeffs</em></dt>
+<dd>Must use a dihedral_style command before reading a data file that
+defines EndBondTorsion Coeffs.</dd>
+<dt><em>Must define dihedral_style before MiddleBondTorsion Coeffs</em></dt>
+<dd>Must use a dihedral_style command before reading a data file that
+defines MiddleBondTorsion Coeffs.</dd>
+<dt><em>Must define improper_style before AngleAngle Coeffs</em></dt>
+<dd>Must use an improper_style command before reading a data file that
+defines AngleAngle Coeffs.</dd>
+<dt><em>Must define improper_style before Improper Coeffs</em></dt>
+<dd>Must use an improper_style command before reading a data file that
+defines Improper Coeffs.</dd>
+<dt><em>Must define pair_style before Pair Coeffs</em></dt>
+<dd>Must use a pair_style command before reading a data file that defines
+Pair Coeffs.</dd>
+<dt><em>Must define pair_style before PairIJ Coeffs</em></dt>
+<dd>Must use a pair_style command before reading a data file that defines
+PairIJ Coeffs.</dd>
+<dt><em>Must have more than one processor partition to temper</em></dt>
+<dd>Cannot use the temper command with only one processor partition.  Use
+the -partition command-line option.</dd>
+<dt><em>Must read Atoms before Angles</em></dt>
+<dd>The Atoms section of a data file must come before an Angles section.</dd>
+<dt><em>Must read Atoms before Bodies</em></dt>
+<dd>The Atoms section of a data file must come before a Bodies section.</dd>
+<dt><em>Must read Atoms before Bonds</em></dt>
+<dd>The Atoms section of a data file must come before a Bonds section.</dd>
+<dt><em>Must read Atoms before Dihedrals</em></dt>
+<dd>The Atoms section of a data file must come before a Dihedrals section.</dd>
+<dt><em>Must read Atoms before Ellipsoids</em></dt>
+<dd>The Atoms section of a data file must come before a Ellipsoids
+section.</dd>
+<dt><em>Must read Atoms before Impropers</em></dt>
+<dd>The Atoms section of a data file must come before an Impropers
+section.</dd>
+<dt><em>Must read Atoms before Lines</em></dt>
+<dd>The Atoms section of a data file must come before a Lines section.</dd>
+<dt><em>Must read Atoms before Triangles</em></dt>
+<dd>The Atoms section of a data file must come before a Triangles section.</dd>
+<dt><em>Must read Atoms before Velocities</em></dt>
+<dd>The Atoms section of a data file must come before a Velocities
+section.</dd>
+<dt><em>Must set both respa inner and outer</em></dt>
+<dd>Cannot use just the inner or outer option with respa without using the
+other.</dd>
+<dt><em>Must set number of threads via package omp command</em></dt>
+<dd>Because you are using the USER-OMP package, set the number of threads
+via its settings, not by the pair_style snap nthreads setting.</dd>
+<dt><em>Must shrink-wrap piston boundary</em></dt>
+<dd>The boundary style of the face where the piston is applied must be of
+type s (shrink-wrapped).</dd>
+<dt><em>Must specify a region in fix deposit</em></dt>
+<dd>The region keyword must be specified with this fix.</dd>
+<dt><em>Must specify a region in fix pour</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Must specify at least 2 types in fix atom/swap command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Must use &#8216;kspace_modify pressure/scalar no&#8217; for rRESPA with kspace_style MSM</em></dt>
+<dd>The kspace scalar pressure option cannot (yet) be used with rRESPA.</dd>
+<dt><em>Must use &#8216;kspace_modify pressure/scalar no&#8217; for tensor components with kspace_style msm</em></dt>
+<dd>Otherwise MSM will compute only a scalar pressure.  See the kspace_modify
+command for details on this setting.</dd>
+<dt><em>Must use &#8216;kspace_modify pressure/scalar no&#8217; to obtain per-atom virial with kspace_style MSM</em></dt>
+<dd>The kspace scalar pressure option cannot be used to obtain per-atom virial.</dd>
+<dt><em>Must use &#8216;kspace_modify pressure/scalar no&#8217; with GPU MSM Pair styles</em></dt>
+<dd>The kspace scalar pressure option is not (yet) compatible with GPU MSM Pair styles.</dd>
+<dt><em>Must use &#8216;kspace_modify pressure/scalar no&#8217; with kspace_style msm/cg</em></dt>
+<dd>The kspace scalar pressure option is not compatible with kspace_style msm/cg.</dd>
+<dt><em>Must use -in switch with multiple partitions</em></dt>
+<dd>A multi-partition simulation cannot read the input script from stdin.
+The -in command-line option must be used to specify a file.</dd>
+<dt><em>Must use a block or cylinder region with fix pour</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Must use a block region with fix pour for 2d simulations</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Must use a bond style with TIP4P potential</em></dt>
+<dd>TIP4P potentials assume bond lengths in water are constrained
+by a fix shake command.</dd>
+<dt><em>Must use a molecular atom style with fix poems molecule</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Must use a z-axis cylinder region with fix pour</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Must use an angle style with TIP4P potential</em></dt>
+<dd>TIP4P potentials assume angles in water are constrained by a fix shake
+command.</dd>
+<dt><em>Must use atom map style array with Kokkos</em></dt>
+<dd>See the atom_modify map command.</dd>
+<dt><em>Must use atom style with molecule IDs with fix bond/swap</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Must use pair_style comb or comb3 with fix qeq/comb</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Must use variable energy with fix addforce</em></dt>
+<dd>Must define an energy vartiable when applyting a dynamic
+force during minimization.</dd>
+<dt><em>Must use variable energy with fix efield</em></dt>
+<dd>You must define an energy when performing a minimization with a
+variable E-field.</dd>
+<dt><em>NEB command before simulation box is defined</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>NEB requires damped dynamics minimizer</em></dt>
+<dd>Use a different minimization style.</dd>
+<dt><em>NEB requires use of fix neb</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>NL ramp in wall/piston only implemented in zlo for now</em></dt>
+<dd>The ramp keyword can only be used for piston applied to face zlo.</dd>
+<dt><em>Need ntypes-1 delta_mu values in fix atom/swap command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Needed bonus data not in data file</em></dt>
+<dd>Some atom styles require bonus data.  See the read_data doc page for
+details.</dd>
+<dt><em>Needed molecular topology not in data file</em></dt>
+<dd>The header of the data file indicated bonds, angles, etc would be
+included, but they are not present.</dd>
+<dt><em>Neigh_modify exclude molecule requires atom attribute molecule</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Neigh_modify include group != atom_modify first group</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Neighbor delay must be 0 or multiple of every setting</em></dt>
+<dd>The delay and every parameters set via the neigh_modify command are
 inconsistent.  If the delay setting is non-zero, then it must be a
-multiple of the every setting. 
-
-<DT><I>Neighbor include group not allowed with ghost neighbors</I> 
-
-<DD>This is a current restriction within LAMMPS. 
-
-<DT><I>Neighbor list overflow, boost neigh_modify one</I> 
-
-<DD>There are too many neighbors of a single atom.  Use the neigh_modify
+multiple of the every setting.</dd>
+<dt><em>Neighbor include group not allowed with ghost neighbors</em></dt>
+<dd>This is a current restriction within LAMMPS.</dd>
+<dt><em>Neighbor list overflow, boost neigh_modify one</em></dt>
+<dd>There are too many neighbors of a single atom.  Use the neigh_modify
 command to increase the max number of neighbors allowed for one atom.
-You may also want to boost the page size. 
-
-<DT><I>Neighbor multi not yet enabled for ghost neighbors</I> 
-
-<DD>This is a current restriction within LAMMPS. 
-
-<DT><I>Neighbor multi not yet enabled for granular</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Neighbor multi not yet enabled for rRESPA</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Neighbor page size must be >= 10x the one atom setting</I> 
-
-<DD>This is required to prevent wasting too much memory. 
-
-<DT><I>New atom IDs exceed maximum allowed ID</I> 
-
-<DD>See the setting for tagint in the src/lmptype.h file. 
-
-<DT><I>New bond exceeded bonds per atom in create_bonds</I> 
-
-<DD>See the read_data command for info on setting the "extra bond per
-atom" header value to allow for additional bonds to be formed. 
-
-<DT><I>New bond exceeded bonds per atom in fix bond/create</I> 
-
-<DD>See the read_data command for info on setting the "extra bond per
-atom" header value to allow for additional bonds to be formed. 
-
-<DT><I>New bond exceeded special list size in fix bond/create</I> 
-
-<DD>See the special_bonds extra command for info on how to leave space in
-the special bonds list to allow for additional bonds to be formed. 
-
-<DT><I>Newton bond change after simulation box is defined</I> 
-
-<DD>The newton command cannot be used to change the newton bond value
-after a read_data, read_restart, or create_box command. 
-
-<DT><I>Next command must list all universe and uloop variables</I> 
-
-<DD>This is to insure they stay in sync. 
-
-<DT><I>No Kspace style defined for compute group/group</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>No OpenMP support compiled in</I> 
-
-<DD>An OpenMP flag is set, but LAMMPS was not built with
-OpenMP support. 
-
-<DT><I>No angle style is defined for compute angle/local</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>No angles allowed with this atom style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>No atom count in molecule file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>No atoms in data file</I> 
-
-<DD>The header of the data file indicated that atoms would be included,
-but they are not present. 
-
-<DT><I>No basis atoms in lattice</I> 
-
-<DD>Basis atoms must be defined for lattice style user. 
-
-<DT><I>No bodies allowed with this atom style</I> 
-
-<DD>Self-explanatory.  Check data file. 
-
-<DT><I>No bond style is defined for compute bond/local</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>No bonds allowed with this atom style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>No box information in dump. You have to use 'box no'</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>No dihedral style is defined for compute dihedral/local</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>No dihedrals allowed with this atom style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>No dump custom arguments specified</I> 
-
-<DD>The dump custom command requires that atom quantities be specified to
-output to dump file. 
-
-<DT><I>No dump local arguments specified</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>No ellipsoids allowed with this atom style</I> 
-
-<DD>Self-explanatory.  Check data file. 
-
-<DT><I>No fix gravity defined for fix pour</I> 
-
-<DD>Gravity is required to use fix pour. 
-
-<DT><I>No improper style is defined for compute improper/local</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>No impropers allowed with this atom style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>No input values for fix ave/spatial</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>No lines allowed with this atom style</I> 
-
-<DD>Self-explanatory.  Check data file. 
-
-<DT><I>No matching element in ADP potential file</I> 
-
-<DD>The ADP potential file does not contain elements that match the
-requested elements. 
-
-<DT><I>No matching element in EAM potential file</I> 
-
-<DD>The EAM potential file does not contain elements that match the
-requested elements. 
-
-<DT><I>No molecule topology allowed with atom style template</I> 
-
-<DD>The data file cannot specify the number of bonds, angles, etc,
-because this info if inferred from the molecule templates. 
-
-<DT><I>No overlap of box and region for create_atoms</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>No pair coul/streitz for fix qeq/slater</I> 
-
-<DD>These commands must be used together. 
-
-<DT><I>No pair hbond/dreiding coefficients set</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>No pair style defined for compute group/group</I> 
-
-<DD>Cannot calculate group interactions without a pair style defined. 
-
-<DT><I>No pair style is defined for compute pair/local</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>No pair style is defined for compute property/local</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>No rigid bodies defined</I> 
-
-<DD>The fix specification did not end up defining any rigid bodies. 
-
-<DT><I>No triangles allowed with this atom style</I> 
-
-<DD>Self-explanatory.  Check data file. 
-
-<DT><I>Non digit character between brackets in variable</I> 
-
-<DD>Self-explantory. 
-
-<DT><I>Non integer # of swaps in temper command</I> 
-
-<DD>Swap frequency in temper command must evenly divide the total # of
-timesteps. 
-
-<DT><I>Non-numeric box dimensions - simulation unstable</I> 
-
-<DD>The box size has apparently blown up. 
-
-<DT><I>Not all atom IDs are 0</I> 
-
-<DD>Either all atoms IDs must be zero or none of them. 
-
-<DT><I>Nprocs not a multiple of N for -reorder</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Number of core atoms != number of shell atoms</I> 
-
-<DD>There must be a one-to-one pairing of core and shell atoms. 
-
-<DT><I>Numeric index is out of bounds</I> 
-
-<DD>A command with an argument that specifies an integer or range of
+You may also want to boost the page size.</dd>
+<dt><em>Neighbor multi not yet enabled for ghost neighbors</em></dt>
+<dd>This is a current restriction within LAMMPS.</dd>
+<dt><em>Neighbor multi not yet enabled for granular</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Neighbor multi not yet enabled for rRESPA</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Neighbor page size must be &gt;= 10x the one atom setting</em></dt>
+<dd>This is required to prevent wasting too much memory.</dd>
+<dt><em>New atom IDs exceed maximum allowed ID</em></dt>
+<dd>See the setting for tagint in the src/lmptype.h file.</dd>
+<dt><em>New bond exceeded bonds per atom in create_bonds</em></dt>
+<dd>See the read_data command for info on setting the &#8220;extra bond per
+atom&#8221; header value to allow for additional bonds to be formed.</dd>
+<dt><em>New bond exceeded bonds per atom in fix bond/create</em></dt>
+<dd>See the read_data command for info on setting the &#8220;extra bond per
+atom&#8221; header value to allow for additional bonds to be formed.</dd>
+<dt><em>New bond exceeded special list size in fix bond/create</em></dt>
+<dd>See the special_bonds extra command for info on how to leave space in
+the special bonds list to allow for additional bonds to be formed.</dd>
+<dt><em>Newton bond change after simulation box is defined</em></dt>
+<dd>The newton command cannot be used to change the newton bond value
+after a read_data, read_restart, or create_box command.</dd>
+<dt><em>Next command must list all universe and uloop variables</em></dt>
+<dd>This is to insure they stay in sync.</dd>
+<dt><em>No Kspace style defined for compute group/group</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>No OpenMP support compiled in</em></dt>
+<dd>An OpenMP flag is set, but LAMMPS was not built with
+OpenMP support.</dd>
+<dt><em>No angle style is defined for compute angle/local</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>No angles allowed with this atom style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>No atom count in molecule file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>No atoms in data file</em></dt>
+<dd>The header of the data file indicated that atoms would be included,
+but they are not present.</dd>
+<dt><em>No basis atoms in lattice</em></dt>
+<dd>Basis atoms must be defined for lattice style user.</dd>
+<dt><em>No bodies allowed with this atom style</em></dt>
+<dd>Self-explanatory.  Check data file.</dd>
+<dt><em>No bond style is defined for compute bond/local</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>No bonds allowed with this atom style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>No box information in dump. You have to use &#8216;box no&#8217;</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>No dihedral style is defined for compute dihedral/local</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>No dihedrals allowed with this atom style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>No dump custom arguments specified</em></dt>
+<dd>The dump custom command requires that atom quantities be specified to
+output to dump file.</dd>
+<dt><em>No dump local arguments specified</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>No ellipsoids allowed with this atom style</em></dt>
+<dd>Self-explanatory.  Check data file.</dd>
+<dt><em>No fix gravity defined for fix pour</em></dt>
+<dd>Gravity is required to use fix pour.</dd>
+<dt><em>No improper style is defined for compute improper/local</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>No impropers allowed with this atom style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>No input values for fix ave/spatial</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>No lines allowed with this atom style</em></dt>
+<dd>Self-explanatory.  Check data file.</dd>
+<dt><em>No matching element in ADP potential file</em></dt>
+<dd>The ADP potential file does not contain elements that match the
+requested elements.</dd>
+<dt><em>No matching element in EAM potential file</em></dt>
+<dd>The EAM potential file does not contain elements that match the
+requested elements.</dd>
+<dt><em>No molecule topology allowed with atom style template</em></dt>
+<dd>The data file cannot specify the number of bonds, angles, etc,
+because this info if inferred from the molecule templates.</dd>
+<dt><em>No overlap of box and region for create_atoms</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>No pair coul/streitz for fix qeq/slater</em></dt>
+<dd>These commands must be used together.</dd>
+<dt><em>No pair hbond/dreiding coefficients set</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>No pair style defined for compute group/group</em></dt>
+<dd>Cannot calculate group interactions without a pair style defined.</dd>
+<dt><em>No pair style is defined for compute pair/local</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>No pair style is defined for compute property/local</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>No rigid bodies defined</em></dt>
+<dd>The fix specification did not end up defining any rigid bodies.</dd>
+<dt><em>No triangles allowed with this atom style</em></dt>
+<dd>Self-explanatory.  Check data file.</dd>
+<dt><em>Non digit character between brackets in variable</em></dt>
+<dd>Self-explantory.</dd>
+<dt><em>Non integer # of swaps in temper command</em></dt>
+<dd>Swap frequency in temper command must evenly divide the total # of
+timesteps.</dd>
+<dt><em>Non-numeric box dimensions - simulation unstable</em></dt>
+<dd>The box size has apparently blown up.</dd>
+<dt><em>Not all atom IDs are 0</em></dt>
+<dd>Either all atoms IDs must be zero or none of them.</dd>
+<dt><em>Nprocs not a multiple of N for -reorder</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Number of core atoms != number of shell atoms</em></dt>
+<dd>There must be a one-to-one pairing of core and shell atoms.</dd>
+<dt><em>Numeric index is out of bounds</em></dt>
+<dd>A command with an argument that specifies an integer or range of
 integers is using a value that is less than 1 or greater than the
-maximum allowed limit. 
-
-<DT><I>One or more atoms belong to multiple rigid bodies</I> 
-
-<DD>Two or more rigid bodies defined by the fix rigid command cannot
-contain the same atom. 
-
-<DT><I>One or zero atoms in rigid body</I> 
-
-<DD>Any rigid body defined by the fix rigid command must contain 2 or more
-atoms. 
-
-<DT><I>Only 2 types allowed when not using semi-grand in fix atom/swap command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Only one cut-off allowed when requesting all long</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Only one cutoff allowed when requesting all long</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Only zhi currently implemented for fix append/atoms</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Out of range atoms - cannot compute MSM</I> 
-
-<DD>One or more atoms are attempting to map their charge to a MSM grid point 
+maximum allowed limit.</dd>
+<dt><em>One or more atoms belong to multiple rigid bodies</em></dt>
+<dd>Two or more rigid bodies defined by the fix rigid command cannot
+contain the same atom.</dd>
+<dt><em>One or zero atoms in rigid body</em></dt>
+<dd>Any rigid body defined by the fix rigid command must contain 2 or more
+atoms.</dd>
+<dt><em>Only 2 types allowed when not using semi-grand in fix atom/swap command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Only one cut-off allowed when requesting all long</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Only one cutoff allowed when requesting all long</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Only zhi currently implemented for fix append/atoms</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Out of range atoms - cannot compute MSM</em></dt>
+<dd>One or more atoms are attempting to map their charge to a MSM grid point
 that is not owned by a processor.  This is likely for one of two
 reasons, both of them bad.  First, it may mean that an atom near the
-boundary of a processor's sub-domain has moved more than 1/2 the
-<A HREF = "neighbor.html">neighbor skin distance</A> without neighbor lists being
+boundary of a processor&#8217;s sub-domain has moved more than 1/2 the
+<a class="reference internal" href="neighbor.html"><em>neighbor skin distance</em></a> without neighbor lists being
 rebuilt and atoms being migrated to new processors.  This also means
 you may be missing pairwise interactions that need to be computed.
 The solution is to change the re-neighboring criteria via the
-<A HREF = "neigh_modify">neigh_modify</A> command.  The safest settings are "delay 0
-every 1 check yes".  Second, it may mean that an atom has moved far
-outside a processor's sub-domain or even the entire simulation box.
+<a class="reference external" href="neigh_modify">neigh_modify</a> command.  The safest settings are &#8220;delay 0
+every 1 check yes&#8221;.  Second, it may mean that an atom has moved far
+outside a processor&#8217;s sub-domain or even the entire simulation box.
 This indicates bad physics, e.g. due to highly overlapping atoms, too
-large a timestep, etc. 
-
-<DT><I>Out of range atoms - cannot compute PPPM</I> 
-
-<DD>One or more atoms are attempting to map their charge to a PPPM grid
+large a timestep, etc.</dd>
+<dt><em>Out of range atoms - cannot compute PPPM</em></dt>
+<dd>One or more atoms are attempting to map their charge to a PPPM grid
 point that is not owned by a processor.  This is likely for one of two
 reasons, both of them bad.  First, it may mean that an atom near the
-boundary of a processor's sub-domain has moved more than 1/2 the
-<A HREF = "neighbor.html">neighbor skin distance</A> without neighbor lists being
+boundary of a processor&#8217;s sub-domain has moved more than 1/2 the
+<a class="reference internal" href="neighbor.html"><em>neighbor skin distance</em></a> without neighbor lists being
 rebuilt and atoms being migrated to new processors.  This also means
 you may be missing pairwise interactions that need to be computed.
 The solution is to change the re-neighboring criteria via the
-<A HREF = "neigh_modify">neigh_modify</A> command.  The safest settings are "delay 0
-every 1 check yes".  Second, it may mean that an atom has moved far
-outside a processor's sub-domain or even the entire simulation box.
+<a class="reference external" href="neigh_modify">neigh_modify</a> command.  The safest settings are &#8220;delay 0
+every 1 check yes&#8221;.  Second, it may mean that an atom has moved far
+outside a processor&#8217;s sub-domain or even the entire simulation box.
 This indicates bad physics, e.g. due to highly overlapping atoms, too
-large a timestep, etc. 
-
-<DT><I>Out of range atoms - cannot compute PPPMDisp</I> 
-
-<DD>One or more atoms are attempting to map their charge to a PPPM grid
+large a timestep, etc.</dd>
+<dt><em>Out of range atoms - cannot compute PPPMDisp</em></dt>
+<dd>One or more atoms are attempting to map their charge to a PPPM grid
 point that is not owned by a processor.  This is likely for one of two
 reasons, both of them bad.  First, it may mean that an atom near the
-boundary of a processor's sub-domain has moved more than 1/2 the
-<A HREF = "neighbor.html">neighbor skin distance</A> without neighbor lists being
+boundary of a processor&#8217;s sub-domain has moved more than 1/2 the
+<a class="reference internal" href="neighbor.html"><em>neighbor skin distance</em></a> without neighbor lists being
 rebuilt and atoms being migrated to new processors.  This also means
 you may be missing pairwise interactions that need to be computed.
 The solution is to change the re-neighboring criteria via the
-<A HREF = "neigh_modify">neigh_modify</A> command.  The safest settings are "delay 0
-every 1 check yes".  Second, it may mean that an atom has moved far
-outside a processor's sub-domain or even the entire simulation box.
+<a class="reference external" href="neigh_modify">neigh_modify</a> command.  The safest settings are &#8220;delay 0
+every 1 check yes&#8221;.  Second, it may mean that an atom has moved far
+outside a processor&#8217;s sub-domain or even the entire simulation box.
 This indicates bad physics, e.g. due to highly overlapping atoms, too
-large a timestep, etc. 
-
-<DT><I>Overflow of allocated fix vector storage</I> 
-
-<DD>This should not normally happen if the fix correctly calculated
-how long the vector will grow to.  Contact the developers. 
-
-<DT><I>Overlapping large/large in pair colloid</I> 
-
-<DD>This potential is infinite when there is an overlap. 
-
-<DT><I>Overlapping small/large in pair colloid</I> 
-
-<DD>This potential is infinite when there is an overlap. 
-
-<DT><I>POEMS fix must come before NPT/NPH fix</I> 
-
-<DD>NPT/NPH fix must be defined in input script after all poems fixes,
-else the fix contribution to the pressure virial is incorrect. 
-
-<DT><I>PPPM can only currently be used with comm_style brick</I> 
-
-<DD>This is a current restriction in LAMMPS. 
-
-<DT><I>PPPM grid is too large</I> 
-
-<DD>The global PPPM grid is larger than OFFSET in one or more dimensions.
+large a timestep, etc.</dd>
+<dt><em>Overflow of allocated fix vector storage</em></dt>
+<dd>This should not normally happen if the fix correctly calculated
+how long the vector will grow to.  Contact the developers.</dd>
+<dt><em>Overlapping large/large in pair colloid</em></dt>
+<dd>This potential is infinite when there is an overlap.</dd>
+<dt><em>Overlapping small/large in pair colloid</em></dt>
+<dd>This potential is infinite when there is an overlap.</dd>
+<dt><em>POEMS fix must come before NPT/NPH fix</em></dt>
+<dd>NPT/NPH fix must be defined in input script after all poems fixes,
+else the fix contribution to the pressure virial is incorrect.</dd>
+<dt><em>PPPM can only currently be used with comm_style brick</em></dt>
+<dd>This is a current restriction in LAMMPS.</dd>
+<dt><em>PPPM grid is too large</em></dt>
+<dd>The global PPPM grid is larger than OFFSET in one or more dimensions.
 OFFSET is currently set to 4096.  You likely need to decrease the
-requested accuracy. 
-
-<DT><I>PPPM grid stencil extends beyond nearest neighbor processor</I> 
-
-<DD>This is not allowed if the kspace_modify overlap setting is no. 
-
-<DT><I>PPPM order < minimum allowed order</I> 
-
-<DD>The default minimum order is 2.  This can be reset by the
-kspace_modify minorder command. 
-
-<DT><I>PPPM order cannot be < 2 or > than %d</I> 
-
-<DD>This is a limitation of the PPPM implementation in LAMMPS. 
-
-<DT><I>PPPMDisp Coulomb grid is too large</I> 
-
-<DD>The global PPPM grid is larger than OFFSET in one or more dimensions.
+requested accuracy.</dd>
+<dt><em>PPPM grid stencil extends beyond nearest neighbor processor</em></dt>
+<dd>This is not allowed if the kspace_modify overlap setting is no.</dd>
+<dt><em>PPPM order &lt; minimum allowed order</em></dt>
+<dd>The default minimum order is 2.  This can be reset by the
+kspace_modify minorder command.</dd>
+<dt><em>PPPM order cannot be &lt; 2 or &gt; than %d</em></dt>
+<dd>This is a limitation of the PPPM implementation in LAMMPS.</dd>
+<dt><em>PPPMDisp Coulomb grid is too large</em></dt>
+<dd>The global PPPM grid is larger than OFFSET in one or more dimensions.
 OFFSET is currently set to 4096.  You likely need to decrease the
-requested accuracy. 
-
-<DT><I>PPPMDisp Dispersion grid is too large</I> 
-
-<DD>The global PPPM grid is larger than OFFSET in one or more dimensions.
+requested accuracy.</dd>
+<dt><em>PPPMDisp Dispersion grid is too large</em></dt>
+<dd>The global PPPM grid is larger than OFFSET in one or more dimensions.
 OFFSET is currently set to 4096.  You likely need to decrease the
-requested accuracy. 
-
-<DT><I>PPPMDisp can only currently be used with comm_style brick</I> 
-
-<DD>This is a current restriction in LAMMPS. 
-
-<DT><I>PPPMDisp coulomb order cannot be greater than %d</I> 
-
-<DD>This is a limitation of the PPPM implementation in LAMMPS. 
-
-<DT><I>PPPMDisp used but no parameters set, for further information please see the pppm/disp documentation</I> 
-
-<DD>An efficient and accurate usage of the pppm/disp requires settings via the kspace_modify command. Please see the pppm/disp documentation for further instructions. 
-
-<DT><I>PRD command before simulation box is defined</I> 
-
-<DD>The prd command cannot be used before a read_data,
-read_restart, or create_box command. 
-
-<DT><I>PRD nsteps must be multiple of t_event</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>PRD t_corr must be multiple of t_event</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Package command after simulation box is defined</I> 
-
-<DD>The package command cannot be used afer a read_data, read_restart, or
-create_box command. 
-
-<DT><I>Package cuda command without USER-CUDA package enabled</I> 
-
-<DD>The USER-CUDA package must be installed via "make yes-user-cuda"
-before LAMMPS is built, and the "-c on" must be used to enable the
-package. 
-
-<DT><I>Package gpu command without GPU package installed</I> 
-
-<DD>The GPU package must be installed via "make yes-gpu" before LAMMPS is
-built. 
-
-<DT><I>Package intel command without USER-INTEL package installed</I> 
-
-<DD>The USER-INTEL package must be installed via "make yes-user-intel"
-before LAMMPS is built. 
-
-<DT><I>Package kokkos command without KOKKOS package enabled</I> 
-
-<DD>The KOKKOS package must be installed via "make yes-kokkos" before
-LAMMPS is built, and the "-k on" must be used to enable the package. 
-
-<DT><I>Package omp command without USER-OMP package installed</I> 
-
-<DD>The USER-OMP package must be installed via "make yes-user-omp" before
-LAMMPS is built. 
-
-<DT><I>Pair body requires atom style body</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair body requires body style nparticle</I> 
-
-<DD>This pair style is specific to the nparticle body style. 
-
-<DT><I>Pair brownian requires atom style sphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair brownian requires extended particles</I> 
-
-<DD>One of the particles has radius 0.0. 
-
-<DT><I>Pair brownian requires monodisperse particles</I> 
-
-<DD>All particles must be the same finite size. 
-
-<DT><I>Pair brownian/poly requires atom style sphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair brownian/poly requires extended particles</I> 
-
-<DD>One of the particles has radius 0.0. 
-
-<DT><I>Pair brownian/poly requires newton pair off</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair coeff for hybrid has invalid style</I> 
-
-<DD>Style in pair coeff must have been listed in pair_style command. 
-
-<DT><I>Pair coul/wolf requires atom attribute q</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Pair cutoff < Respa interior cutoff</I> 
-
-<DD>One or more pairwise cutoffs are too short to use with the specified
-rRESPA cutoffs. 
-
-<DT><I>Pair dipole/cut requires atom attributes q, mu, torque</I> 
-
-<DD>The atom style defined does not have these attributes. 
-
-<DT><I>Pair dipole/cut/gpu requires atom attributes q, mu, torque</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Pair dipole/long requires atom attributes q, mu, torque</I> 
-
-<DD>The atom style defined does not have these attributes. 
-
-<DT><I>Pair distance < table inner cutoff</I> 
-
-<DD>Two atoms are closer together than the pairwise table allows. 
-
-<DT><I>Pair distance > table outer cutoff</I> 
-
-<DD>Two atoms are further apart than the pairwise table allows. 
-
-<DT><I>Pair dpd requires ghost atoms store velocity</I> 
-
-<DD>Use the comm_modify vel yes command to enable this. 
-
-<DT><I>Pair gayberne epsilon a,b,c coeffs are not all set</I> 
-
-<DD>Each atom type involved in pair_style gayberne must
-have these 3 coefficients set at least once. 
-
-<DT><I>Pair gayberne requires atom style ellipsoid</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair gayberne requires atoms with same type have same shape</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair gayberne/gpu requires atom style ellipsoid</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair gayberne/gpu requires atoms with same type have same shape</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair granular requires atom style sphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair granular requires ghost atoms store velocity</I> 
-
-<DD>Use the comm_modify vel yes command to enable this. 
-
-<DT><I>Pair granular with shear history requires newton pair off</I> 
-
-<DD>This is a current restriction of the implementation of pair
-granular styles with history. 
-
-<DT><I>Pair hybrid sub-style does not support single call</I> 
-
-<DD>You are attempting to invoke a single() call on a pair style
-that doesn't support it. 
-
-<DT><I>Pair hybrid sub-style is not used</I> 
-
-<DD>No pair_coeff command used a sub-style specified in the pair_style
-command. 
-
-<DT><I>Pair inner cutoff < Respa interior cutoff</I> 
-
-<DD>One or more pairwise cutoffs are too short to use with the specified
-rRESPA cutoffs. 
-
-<DT><I>Pair inner cutoff >= Pair outer cutoff</I> 
-
-<DD>The specified cutoffs for the pair style are inconsistent. 
-
-<DT><I>Pair line/lj requires atom style line</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair lj/long/dipole/long requires atom attributes mu, torque</I> 
-
-<DD>The atom style defined does not have these attributes. 
-
-<DT><I>Pair lubricate requires atom style sphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair lubricate requires ghost atoms store velocity</I> 
-
-<DD>Use the comm_modify vel yes command to enable this. 
-
-<DT><I>Pair lubricate requires monodisperse particles</I> 
-
-<DD>All particles must be the same finite size. 
-
-<DT><I>Pair lubricate/poly requires atom style sphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair lubricate/poly requires extended particles</I> 
-
-<DD>One of the particles has radius 0.0. 
-
-<DT><I>Pair lubricate/poly requires ghost atoms store velocity</I> 
-
-<DD>Use the comm_modify vel yes command to enable this. 
-
-<DT><I>Pair lubricate/poly requires newton pair off</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair lubricateU requires atom style sphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair lubricateU requires ghost atoms store velocity</I> 
-
-<DD>Use the comm_modify vel yes command to enable this. 
-
-<DT><I>Pair lubricateU requires monodisperse particles</I> 
-
-<DD>All particles must be the same finite size. 
-
-<DT><I>Pair lubricateU/poly requires ghost atoms store velocity</I> 
-
-<DD>Use the comm_modify vel yes command to enable this. 
-
-<DT><I>Pair lubricateU/poly requires newton pair off</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair peri lattice is not identical in x, y, and z</I> 
-
-<DD>The lattice defined by the lattice command must be cubic. 
-
-<DT><I>Pair peri requires a lattice be defined</I> 
-
-<DD>Use the lattice command for this purpose. 
-
-<DT><I>Pair peri requires an atom map, see atom_modify</I> 
-
-<DD>Even for atomic systems, an atom map is required to find Peridynamic
-bonds.  Use the atom_modify command to define one. 
-
-<DT><I>Pair resquared epsilon a,b,c coeffs are not all set</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair resquared epsilon and sigma coeffs are not all set</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair resquared requires atom style ellipsoid</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair resquared requires atoms with same type have same shape</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair resquared/gpu requires atom style ellipsoid</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair resquared/gpu requires atoms with same type have same shape</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair style AIREBO requires atom IDs</I> 
-
-<DD>This is a requirement to use the AIREBO potential. 
-
-<DT><I>Pair style AIREBO requires newton pair on</I> 
-
-<DD>See the newton command.  This is a restriction to use the AIREBO
-potential. 
-
-<DT><I>Pair style BOP requires atom IDs</I> 
-
-<DD>This is a requirement to use the BOP potential. 
-
-<DT><I>Pair style BOP requires newton pair on</I> 
-
-<DD>See the newton command.  This is a restriction to use the BOP
-potential. 
-
-<DT><I>Pair style COMB requires atom IDs</I> 
-
-<DD>This is a requirement to use the AIREBO potential. 
-
-<DT><I>Pair style COMB requires atom attribute q</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair style COMB requires newton pair on</I> 
-
-<DD>See the newton command.  This is a restriction to use the COMB
-potential. 
-
-<DT><I>Pair style COMB3 requires atom IDs</I> 
-
-<DD>This is a requirement to use the COMB3 potential. 
-
-<DT><I>Pair style COMB3 requires atom attribute q</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair style COMB3 requires newton pair on</I> 
-
-<DD>See the newton command.  This is a restriction to use the COMB3
-potential. 
-
-<DT><I>Pair style LCBOP requires atom IDs</I> 
-
-<DD>This is a requirement to use the LCBOP potential. 
-
-<DT><I>Pair style LCBOP requires newton pair on</I> 
-
-<DD>See the newton command.  This is a restriction to use the Tersoff
-potential. 
-
-<DT><I>Pair style MEAM requires newton pair on</I> 
-
-<DD>See the newton command.  This is a restriction to use the MEAM
-potential. 
-
-<DT><I>Pair style SNAP requires newton pair on</I> 
-
-<DD>See the newton command.  This is a restriction to use the SNAP
-potential. 
-
-<DT><I>Pair style Stillinger-Weber requires atom IDs</I> 
-
-<DD>This is a requirement to use the SW potential. 
-
-<DT><I>Pair style Stillinger-Weber requires newton pair on</I> 
-
-<DD>See the newton command.  This is a restriction to use the SW
-potential. 
-
-<DT><I>Pair style Tersoff requires atom IDs</I> 
-
-<DD>This is a requirement to use the Tersoff potential. 
-
-<DT><I>Pair style Tersoff requires newton pair on</I> 
-
-<DD>See the newton command.  This is a restriction to use the Tersoff
-potential. 
-
-<DT><I>Pair style bop requires comm ghost cutoff at least 3x larger than %g</I> 
-
-<DD>Use the communicate ghost command to set this.  See the pair bop
-doc page for more details. 
-
-<DT><I>Pair style born/coul/long requires atom attribute q</I> 
-
-<DD>An atom style that defines this attribute must be used. 
-
-<DT><I>Pair style born/coul/long/gpu requires atom attribute q</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Pair style born/coul/wolf requires atom attribute q</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Pair style buck/coul/cut requires atom attribute q</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Pair style buck/coul/long requires atom attribute q</I> 
-
-<DD>The atom style defined does not have these attributes. 
-
-<DT><I>Pair style buck/coul/long/gpu requires atom attribute q</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Pair style buck/long/coul/long requires atom attribute q</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Pair style coul/cut requires atom attribute q</I> 
-
-<DD>The atom style defined does not have these attributes. 
-
-<DT><I>Pair style coul/cut/gpu requires atom attribute q</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Pair style coul/debye/gpu requires atom attribute q</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Pair style coul/dsf requires atom attribute q</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Pair style coul/dsf/gpu requires atom attribute q</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Pair style coul/long/gpu requires atom attribute q</I> 
-
-<DD>The atom style defined does not have these attributes. 
-
-<DT><I>Pair style coul/streitz requires atom attribute q</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair style does not have extra field requested by compute pair/local</I> 
-
-<DD>The pair style does not support the pN value requested by the compute
-pair/local command. 
-
-<DT><I>Pair style does not support bond_style quartic</I> 
-
-<DD>The pair style does not have a single() function, so it can
-not be invoked by bond_style quartic. 
-
-<DT><I>Pair style does not support compute group/group</I> 
-
-<DD>The pair_style does not have a single() function, so it cannot be
-invokded by the compute group/group command. 
-
-<DT><I>Pair style does not support compute pair/local</I> 
-
-<DD>The pair style does not have a single() function, so it can
-not be invoked by compute pair/local. 
-
-<DT><I>Pair style does not support compute property/local</I> 
-
-<DD>The pair style does not have a single() function, so it can
-not be invoked by fix bond/swap. 
-
-<DT><I>Pair style does not support fix bond/swap</I> 
-
-<DD>The pair style does not have a single() function, so it can
-not be invoked by fix bond/swap. 
-
-<DT><I>Pair style does not support pair_write</I> 
-
-<DD>The pair style does not have a single() function, so it can
-not be invoked by pair write. 
-
-<DT><I>Pair style does not support rRESPA inner/middle/outer</I> 
-
-<DD>You are attempting to use rRESPA options with a pair style that
-does not support them. 
-
-<DT><I>Pair style granular with history requires atoms have IDs</I> 
-
-<DD>Atoms in the simulation do not have IDs, so history effects
-cannot be tracked by the granular pair potential. 
-
-<DT><I>Pair style hbond/dreiding requires an atom map, see atom_modify</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair style hbond/dreiding requires atom IDs</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair style hbond/dreiding requires molecular system</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair style hbond/dreiding requires newton pair on</I> 
-
-<DD>See the newton command for details. 
-
-<DT><I>Pair style hybrid cannot have hybrid as an argument</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair style hybrid cannot have none as an argument</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair style is incompatible with TIP4P KSpace style</I> 
-
-<DD>The pair style does not have the requires TIP4P settings. 
-
-<DT><I>Pair style lj/charmm/coul/charmm requires atom attribute q</I> 
-
-<DD>The atom style defined does not have these attributes. 
-
-<DT><I>Pair style lj/charmm/coul/long requires atom attribute q</I> 
-
-<DD>The atom style defined does not have these attributes. 
-
-<DT><I>Pair style lj/charmm/coul/long/gpu requires atom attribute q</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Pair style lj/class2/coul/cut requires atom attribute q</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Pair style lj/class2/coul/long requires atom attribute q</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Pair style lj/class2/coul/long/gpu requires atom attribute q</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Pair style lj/cut/coul/cut requires atom attribute q</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Pair style lj/cut/coul/cut/gpu requires atom attribute q</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Pair style lj/cut/coul/debye/gpu requires atom attribute q</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Pair style lj/cut/coul/dsf requires atom attribute q</I> 
-
-<DD>The atom style defined does not have these attributes. 
-
-<DT><I>Pair style lj/cut/coul/dsf/gpu requires atom attribute q</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Pair style lj/cut/coul/long requires atom attribute q</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Pair style lj/cut/coul/long/gpu requires atom attribute q</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Pair style lj/cut/tip4p/cut requires atom IDs</I> 
-
-<DD>This is a requirement to use this potential. 
-
-<DT><I>Pair style lj/cut/tip4p/cut requires atom attribute q</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Pair style lj/cut/tip4p/cut requires newton pair on</I> 
-
-<DD>See the newton command.  This is a restriction to use this
-potential. 
-
-<DT><I>Pair style lj/cut/tip4p/long requires atom IDs</I> 
-
-<DD>There are no atom IDs defined in the system and the TIP4P potential
-requires them to find O,H atoms with a water molecule. 
-
-<DT><I>Pair style lj/cut/tip4p/long requires atom attribute q</I> 
-
-<DD>The atom style defined does not have these attributes. 
-
-<DT><I>Pair style lj/cut/tip4p/long requires newton pair on</I> 
-
-<DD>This is because the computation of constraint forces within a water
-molecule adds forces to atoms owned by other processors. 
-
-<DT><I>Pair style lj/gromacs/coul/gromacs requires atom attribute q</I> 
-
-<DD>An atom_style with this attribute is needed. 
-
-<DT><I>Pair style lj/long/dipole/long does not currently support respa</I> 
-
-<DD>This feature is not yet supported. 
-
-<DT><I>Pair style lj/long/tip4p/long requires atom IDs</I> 
-
-<DD>There are no atom IDs defined in the system and the TIP4P potential
-requires them to find O,H atoms with a water molecule. 
-
-<DT><I>Pair style lj/long/tip4p/long requires atom attribute q</I> 
-
-<DD>The atom style defined does not have these attributes. 
-
-<DT><I>Pair style lj/long/tip4p/long requires newton pair on</I> 
-
-<DD>This is because the computation of constraint forces within a water
-molecule adds forces to atoms owned by other processors. 
-
-<DT><I>Pair style nb3b/harmonic requires atom IDs</I> 
-
-<DD>This is a requirement to use this potential. 
-
-<DT><I>Pair style nb3b/harmonic requires newton pair on</I> 
-
-<DD>See the newton command.  This is a restriction to use this potential. 
-
-<DT><I>Pair style nm/cut/coul/cut requires atom attribute q</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Pair style nm/cut/coul/long requires atom attribute q</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Pair style peri requires atom style peri</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair style reax requires atom IDs</I> 
-
-<DD>This is a requirement to use the ReaxFF potential. 
-
-<DT><I>Pair style reax requires atom attribute q</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Pair style reax requires newton pair on</I> 
-
-<DD>This is a requirement to use the ReaxFF potential. 
-
-<DT><I>Pair style requires a KSpace style</I> 
-
-<DD>No kspace style is defined. 
-
-<DT><I>Pair style requires use of kspace_style ewald/disp</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair style sw/gpu requires atom IDs</I> 
-
-<DD>This is a requirement to use this potential. 
-
-<DT><I>Pair style sw/gpu requires newton pair off</I> 
-
-<DD>See the newton command.  This is a restriction to use this potential. 
-
-<DT><I>Pair style tip4p/cut requires atom IDs</I> 
-
-<DD>This is a requirement to use this potential. 
-
-<DT><I>Pair style tip4p/cut requires atom attribute q</I> 
-
-<DD>The atom style defined does not have this attribute. 
-
-<DT><I>Pair style tip4p/cut requires newton pair on</I> 
-
-<DD>See the newton command.  This is a restriction to use this potential. 
-
-<DT><I>Pair style tip4p/long requires atom IDs</I> 
-
-<DD>There are no atom IDs defined in the system and the TIP4P potential
-requires them to find O,H atoms with a water molecule. 
-
-<DT><I>Pair style tip4p/long requires atom attribute q</I> 
-
-<DD>The atom style defined does not have these attributes. 
-
-<DT><I>Pair style tip4p/long requires newton pair on</I> 
-
-<DD>This is because the computation of constraint forces within a water
-molecule adds forces to atoms owned by other processors. 
-
-<DT><I>Pair table cutoffs must all be equal to use with KSpace</I> 
-
-<DD>When using pair style table with a long-range KSpace solver, the
+requested accuracy.</dd>
+<dt><em>PPPMDisp can only currently be used with comm_style brick</em></dt>
+<dd>This is a current restriction in LAMMPS.</dd>
+<dt><em>PPPMDisp coulomb order cannot be greater than %d</em></dt>
+<dd>This is a limitation of the PPPM implementation in LAMMPS.</dd>
+<dt><em>PPPMDisp used but no parameters set, for further information please see the pppm/disp documentation</em></dt>
+<dd>An efficient and accurate usage of the pppm/disp requires settings via the kspace_modify command. Please see the pppm/disp documentation for further instructions.</dd>
+<dt><em>PRD command before simulation box is defined</em></dt>
+<dd>The prd command cannot be used before a read_data,
+read_restart, or create_box command.</dd>
+<dt><em>PRD nsteps must be multiple of t_event</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>PRD t_corr must be multiple of t_event</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Package command after simulation box is defined</em></dt>
+<dd>The package command cannot be used afer a read_data, read_restart, or
+create_box command.</dd>
+<dt><em>Package cuda command without USER-CUDA package enabled</em></dt>
+<dd>The USER-CUDA package must be installed via &#8220;make yes-user-cuda&#8221;
+before LAMMPS is built, and the &#8220;-c on&#8221; must be used to enable the
+package.</dd>
+<dt><em>Package gpu command without GPU package installed</em></dt>
+<dd>The GPU package must be installed via &#8220;make yes-gpu&#8221; before LAMMPS is
+built.</dd>
+<dt><em>Package intel command without USER-INTEL package installed</em></dt>
+<dd>The USER-INTEL package must be installed via &#8220;make yes-user-intel&#8221;
+before LAMMPS is built.</dd>
+<dt><em>Package kokkos command without KOKKOS package enabled</em></dt>
+<dd>The KOKKOS package must be installed via &#8220;make yes-kokkos&#8221; before
+LAMMPS is built, and the &#8220;-k on&#8221; must be used to enable the package.</dd>
+<dt><em>Package omp command without USER-OMP package installed</em></dt>
+<dd>The USER-OMP package must be installed via &#8220;make yes-user-omp&#8221; before
+LAMMPS is built.</dd>
+<dt><em>Pair body requires atom style body</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair body requires body style nparticle</em></dt>
+<dd>This pair style is specific to the nparticle body style.</dd>
+<dt><em>Pair brownian requires atom style sphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair brownian requires extended particles</em></dt>
+<dd>One of the particles has radius 0.0.</dd>
+<dt><em>Pair brownian requires monodisperse particles</em></dt>
+<dd>All particles must be the same finite size.</dd>
+<dt><em>Pair brownian/poly requires atom style sphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair brownian/poly requires extended particles</em></dt>
+<dd>One of the particles has radius 0.0.</dd>
+<dt><em>Pair brownian/poly requires newton pair off</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair coeff for hybrid has invalid style</em></dt>
+<dd>Style in pair coeff must have been listed in pair_style command.</dd>
+<dt><em>Pair coul/wolf requires atom attribute q</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Pair cutoff &lt; Respa interior cutoff</em></dt>
+<dd>One or more pairwise cutoffs are too short to use with the specified
+rRESPA cutoffs.</dd>
+<dt><em>Pair dipole/cut requires atom attributes q, mu, torque</em></dt>
+<dd>The atom style defined does not have these attributes.</dd>
+<dt><em>Pair dipole/cut/gpu requires atom attributes q, mu, torque</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Pair dipole/long requires atom attributes q, mu, torque</em></dt>
+<dd>The atom style defined does not have these attributes.</dd>
+<dt><em>Pair distance &lt; table inner cutoff</em></dt>
+<dd>Two atoms are closer together than the pairwise table allows.</dd>
+<dt><em>Pair distance &gt; table outer cutoff</em></dt>
+<dd>Two atoms are further apart than the pairwise table allows.</dd>
+<dt><em>Pair dpd requires ghost atoms store velocity</em></dt>
+<dd>Use the comm_modify vel yes command to enable this.</dd>
+<dt><em>Pair gayberne epsilon a,b,c coeffs are not all set</em></dt>
+<dd>Each atom type involved in pair_style gayberne must
+have these 3 coefficients set at least once.</dd>
+<dt><em>Pair gayberne requires atom style ellipsoid</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair gayberne requires atoms with same type have same shape</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair gayberne/gpu requires atom style ellipsoid</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair gayberne/gpu requires atoms with same type have same shape</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair granular requires atom style sphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair granular requires ghost atoms store velocity</em></dt>
+<dd>Use the comm_modify vel yes command to enable this.</dd>
+<dt><em>Pair granular with shear history requires newton pair off</em></dt>
+<dd>This is a current restriction of the implementation of pair
+granular styles with history.</dd>
+<dt><em>Pair hybrid sub-style does not support single call</em></dt>
+<dd>You are attempting to invoke a single() call on a pair style
+that doesn&#8217;t support it.</dd>
+<dt><em>Pair hybrid sub-style is not used</em></dt>
+<dd>No pair_coeff command used a sub-style specified in the pair_style
+command.</dd>
+<dt><em>Pair inner cutoff &lt; Respa interior cutoff</em></dt>
+<dd>One or more pairwise cutoffs are too short to use with the specified
+rRESPA cutoffs.</dd>
+<dt><em>Pair inner cutoff &gt;= Pair outer cutoff</em></dt>
+<dd>The specified cutoffs for the pair style are inconsistent.</dd>
+<dt><em>Pair line/lj requires atom style line</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair lj/long/dipole/long requires atom attributes mu, torque</em></dt>
+<dd>The atom style defined does not have these attributes.</dd>
+<dt><em>Pair lubricate requires atom style sphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair lubricate requires ghost atoms store velocity</em></dt>
+<dd>Use the comm_modify vel yes command to enable this.</dd>
+<dt><em>Pair lubricate requires monodisperse particles</em></dt>
+<dd>All particles must be the same finite size.</dd>
+<dt><em>Pair lubricate/poly requires atom style sphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair lubricate/poly requires extended particles</em></dt>
+<dd>One of the particles has radius 0.0.</dd>
+<dt><em>Pair lubricate/poly requires ghost atoms store velocity</em></dt>
+<dd>Use the comm_modify vel yes command to enable this.</dd>
+<dt><em>Pair lubricate/poly requires newton pair off</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair lubricateU requires atom style sphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair lubricateU requires ghost atoms store velocity</em></dt>
+<dd>Use the comm_modify vel yes command to enable this.</dd>
+<dt><em>Pair lubricateU requires monodisperse particles</em></dt>
+<dd>All particles must be the same finite size.</dd>
+<dt><em>Pair lubricateU/poly requires ghost atoms store velocity</em></dt>
+<dd>Use the comm_modify vel yes command to enable this.</dd>
+<dt><em>Pair lubricateU/poly requires newton pair off</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair peri lattice is not identical in x, y, and z</em></dt>
+<dd>The lattice defined by the lattice command must be cubic.</dd>
+<dt><em>Pair peri requires a lattice be defined</em></dt>
+<dd>Use the lattice command for this purpose.</dd>
+<dt><em>Pair peri requires an atom map, see atom_modify</em></dt>
+<dd>Even for atomic systems, an atom map is required to find Peridynamic
+bonds.  Use the atom_modify command to define one.</dd>
+<dt><em>Pair resquared epsilon a,b,c coeffs are not all set</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair resquared epsilon and sigma coeffs are not all set</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair resquared requires atom style ellipsoid</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair resquared requires atoms with same type have same shape</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair resquared/gpu requires atom style ellipsoid</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair resquared/gpu requires atoms with same type have same shape</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair style AIREBO requires atom IDs</em></dt>
+<dd>This is a requirement to use the AIREBO potential.</dd>
+<dt><em>Pair style AIREBO requires newton pair on</em></dt>
+<dd>See the newton command.  This is a restriction to use the AIREBO
+potential.</dd>
+<dt><em>Pair style BOP requires atom IDs</em></dt>
+<dd>This is a requirement to use the BOP potential.</dd>
+<dt><em>Pair style BOP requires newton pair on</em></dt>
+<dd>See the newton command.  This is a restriction to use the BOP
+potential.</dd>
+<dt><em>Pair style COMB requires atom IDs</em></dt>
+<dd>This is a requirement to use the AIREBO potential.</dd>
+<dt><em>Pair style COMB requires atom attribute q</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair style COMB requires newton pair on</em></dt>
+<dd>See the newton command.  This is a restriction to use the COMB
+potential.</dd>
+<dt><em>Pair style COMB3 requires atom IDs</em></dt>
+<dd>This is a requirement to use the COMB3 potential.</dd>
+<dt><em>Pair style COMB3 requires atom attribute q</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair style COMB3 requires newton pair on</em></dt>
+<dd>See the newton command.  This is a restriction to use the COMB3
+potential.</dd>
+<dt><em>Pair style LCBOP requires atom IDs</em></dt>
+<dd>This is a requirement to use the LCBOP potential.</dd>
+<dt><em>Pair style LCBOP requires newton pair on</em></dt>
+<dd>See the newton command.  This is a restriction to use the Tersoff
+potential.</dd>
+<dt><em>Pair style MEAM requires newton pair on</em></dt>
+<dd>See the newton command.  This is a restriction to use the MEAM
+potential.</dd>
+<dt><em>Pair style SNAP requires newton pair on</em></dt>
+<dd>See the newton command.  This is a restriction to use the SNAP
+potential.</dd>
+<dt><em>Pair style Stillinger-Weber requires atom IDs</em></dt>
+<dd>This is a requirement to use the SW potential.</dd>
+<dt><em>Pair style Stillinger-Weber requires newton pair on</em></dt>
+<dd>See the newton command.  This is a restriction to use the SW
+potential.</dd>
+<dt><em>Pair style Tersoff requires atom IDs</em></dt>
+<dd>This is a requirement to use the Tersoff potential.</dd>
+<dt><em>Pair style Tersoff requires newton pair on</em></dt>
+<dd>See the newton command.  This is a restriction to use the Tersoff
+potential.</dd>
+<dt><em>Pair style bop requires comm ghost cutoff at least 3x larger than %g</em></dt>
+<dd>Use the communicate ghost command to set this.  See the pair bop
+doc page for more details.</dd>
+<dt><em>Pair style born/coul/long requires atom attribute q</em></dt>
+<dd>An atom style that defines this attribute must be used.</dd>
+<dt><em>Pair style born/coul/long/gpu requires atom attribute q</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Pair style born/coul/wolf requires atom attribute q</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Pair style buck/coul/cut requires atom attribute q</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Pair style buck/coul/long requires atom attribute q</em></dt>
+<dd>The atom style defined does not have these attributes.</dd>
+<dt><em>Pair style buck/coul/long/gpu requires atom attribute q</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Pair style buck/long/coul/long requires atom attribute q</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Pair style coul/cut requires atom attribute q</em></dt>
+<dd>The atom style defined does not have these attributes.</dd>
+<dt><em>Pair style coul/cut/gpu requires atom attribute q</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Pair style coul/debye/gpu requires atom attribute q</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Pair style coul/dsf requires atom attribute q</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Pair style coul/dsf/gpu requires atom attribute q</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Pair style coul/long/gpu requires atom attribute q</em></dt>
+<dd>The atom style defined does not have these attributes.</dd>
+<dt><em>Pair style coul/streitz requires atom attribute q</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair style does not have extra field requested by compute pair/local</em></dt>
+<dd>The pair style does not support the pN value requested by the compute
+pair/local command.</dd>
+<dt><em>Pair style does not support bond_style quartic</em></dt>
+<dd>The pair style does not have a single() function, so it can
+not be invoked by bond_style quartic.</dd>
+<dt><em>Pair style does not support compute group/group</em></dt>
+<dd>The pair_style does not have a single() function, so it cannot be
+invokded by the compute group/group command.</dd>
+<dt><em>Pair style does not support compute pair/local</em></dt>
+<dd>The pair style does not have a single() function, so it can
+not be invoked by compute pair/local.</dd>
+<dt><em>Pair style does not support compute property/local</em></dt>
+<dd>The pair style does not have a single() function, so it can
+not be invoked by fix bond/swap.</dd>
+<dt><em>Pair style does not support fix bond/swap</em></dt>
+<dd>The pair style does not have a single() function, so it can
+not be invoked by fix bond/swap.</dd>
+<dt><em>Pair style does not support pair_write</em></dt>
+<dd>The pair style does not have a single() function, so it can
+not be invoked by pair write.</dd>
+<dt><em>Pair style does not support rRESPA inner/middle/outer</em></dt>
+<dd>You are attempting to use rRESPA options with a pair style that
+does not support them.</dd>
+<dt><em>Pair style granular with history requires atoms have IDs</em></dt>
+<dd>Atoms in the simulation do not have IDs, so history effects
+cannot be tracked by the granular pair potential.</dd>
+<dt><em>Pair style hbond/dreiding requires an atom map, see atom_modify</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair style hbond/dreiding requires atom IDs</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair style hbond/dreiding requires molecular system</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair style hbond/dreiding requires newton pair on</em></dt>
+<dd>See the newton command for details.</dd>
+<dt><em>Pair style hybrid cannot have hybrid as an argument</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair style hybrid cannot have none as an argument</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair style is incompatible with TIP4P KSpace style</em></dt>
+<dd>The pair style does not have the requires TIP4P settings.</dd>
+<dt><em>Pair style lj/charmm/coul/charmm requires atom attribute q</em></dt>
+<dd>The atom style defined does not have these attributes.</dd>
+<dt><em>Pair style lj/charmm/coul/long requires atom attribute q</em></dt>
+<dd>The atom style defined does not have these attributes.</dd>
+<dt><em>Pair style lj/charmm/coul/long/gpu requires atom attribute q</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Pair style lj/class2/coul/cut requires atom attribute q</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Pair style lj/class2/coul/long requires atom attribute q</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Pair style lj/class2/coul/long/gpu requires atom attribute q</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Pair style lj/cut/coul/cut requires atom attribute q</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Pair style lj/cut/coul/cut/gpu requires atom attribute q</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Pair style lj/cut/coul/debye/gpu requires atom attribute q</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Pair style lj/cut/coul/dsf requires atom attribute q</em></dt>
+<dd>The atom style defined does not have these attributes.</dd>
+<dt><em>Pair style lj/cut/coul/dsf/gpu requires atom attribute q</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Pair style lj/cut/coul/long requires atom attribute q</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Pair style lj/cut/coul/long/gpu requires atom attribute q</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Pair style lj/cut/tip4p/cut requires atom IDs</em></dt>
+<dd>This is a requirement to use this potential.</dd>
+<dt><em>Pair style lj/cut/tip4p/cut requires atom attribute q</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Pair style lj/cut/tip4p/cut requires newton pair on</em></dt>
+<dd>See the newton command.  This is a restriction to use this
+potential.</dd>
+<dt><em>Pair style lj/cut/tip4p/long requires atom IDs</em></dt>
+<dd>There are no atom IDs defined in the system and the TIP4P potential
+requires them to find O,H atoms with a water molecule.</dd>
+<dt><em>Pair style lj/cut/tip4p/long requires atom attribute q</em></dt>
+<dd>The atom style defined does not have these attributes.</dd>
+<dt><em>Pair style lj/cut/tip4p/long requires newton pair on</em></dt>
+<dd>This is because the computation of constraint forces within a water
+molecule adds forces to atoms owned by other processors.</dd>
+<dt><em>Pair style lj/gromacs/coul/gromacs requires atom attribute q</em></dt>
+<dd>An atom_style with this attribute is needed.</dd>
+<dt><em>Pair style lj/long/dipole/long does not currently support respa</em></dt>
+<dd>This feature is not yet supported.</dd>
+<dt><em>Pair style lj/long/tip4p/long requires atom IDs</em></dt>
+<dd>There are no atom IDs defined in the system and the TIP4P potential
+requires them to find O,H atoms with a water molecule.</dd>
+<dt><em>Pair style lj/long/tip4p/long requires atom attribute q</em></dt>
+<dd>The atom style defined does not have these attributes.</dd>
+<dt><em>Pair style lj/long/tip4p/long requires newton pair on</em></dt>
+<dd>This is because the computation of constraint forces within a water
+molecule adds forces to atoms owned by other processors.</dd>
+<dt><em>Pair style nb3b/harmonic requires atom IDs</em></dt>
+<dd>This is a requirement to use this potential.</dd>
+<dt><em>Pair style nb3b/harmonic requires newton pair on</em></dt>
+<dd>See the newton command.  This is a restriction to use this potential.</dd>
+<dt><em>Pair style nm/cut/coul/cut requires atom attribute q</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Pair style nm/cut/coul/long requires atom attribute q</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Pair style peri requires atom style peri</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair style reax requires atom IDs</em></dt>
+<dd>This is a requirement to use the ReaxFF potential.</dd>
+<dt><em>Pair style reax requires atom attribute q</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Pair style reax requires newton pair on</em></dt>
+<dd>This is a requirement to use the ReaxFF potential.</dd>
+<dt><em>Pair style requires a KSpace style</em></dt>
+<dd>No kspace style is defined.</dd>
+<dt><em>Pair style requires use of kspace_style ewald/disp</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair style sw/gpu requires atom IDs</em></dt>
+<dd>This is a requirement to use this potential.</dd>
+<dt><em>Pair style sw/gpu requires newton pair off</em></dt>
+<dd>See the newton command.  This is a restriction to use this potential.</dd>
+<dt><em>Pair style tip4p/cut requires atom IDs</em></dt>
+<dd>This is a requirement to use this potential.</dd>
+<dt><em>Pair style tip4p/cut requires atom attribute q</em></dt>
+<dd>The atom style defined does not have this attribute.</dd>
+<dt><em>Pair style tip4p/cut requires newton pair on</em></dt>
+<dd>See the newton command.  This is a restriction to use this potential.</dd>
+<dt><em>Pair style tip4p/long requires atom IDs</em></dt>
+<dd>There are no atom IDs defined in the system and the TIP4P potential
+requires them to find O,H atoms with a water molecule.</dd>
+<dt><em>Pair style tip4p/long requires atom attribute q</em></dt>
+<dd>The atom style defined does not have these attributes.</dd>
+<dt><em>Pair style tip4p/long requires newton pair on</em></dt>
+<dd>This is because the computation of constraint forces within a water
+molecule adds forces to atoms owned by other processors.</dd>
+<dt><em>Pair table cutoffs must all be equal to use with KSpace</em></dt>
+<dd>When using pair style table with a long-range KSpace solver, the
 cutoffs for all atom type pairs must all be the same, since the
-long-range solver starts at that cutoff. 
-
-<DT><I>Pair table parameters did not set N</I> 
-
-<DD>List of pair table parameters must include N setting. 
-
-<DT><I>Pair tersoff/zbl requires metal or real units</I> 
-
-<DD>This is a current restriction of this pair potential. 
-
-<DT><I>Pair tri/lj requires atom style tri</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair yukawa/colloid requires atom style sphere</I> 
-
-<DD>Self-explantory. 
-
-<DT><I>Pair yukawa/colloid requires atoms with same type have same radius</I> 
-
-<DD>Self-explantory. 
-
-<DT><I>Pair yukawa/colloid/gpu requires atom style sphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>PairKIM only works with 3D problems</I> 
-
-<DD>This is a current limitation. 
-
-<DT><I>Pair_coeff command before pair_style is defined</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair_coeff command before simulation box is defined</I> 
-
-<DD>The pair_coeff command cannot be used before a read_data,
-read_restart, or create_box command. 
-
-<DT><I>Pair_modify command before pair_style is defined</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair_write command before pair_style is defined</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Particle on or inside fix wall surface</I> 
-
-<DD>Particles must be "exterior" to the wall in order for energy/force to
-be calculated. 
-
-<DT><I>Particle on or inside surface of region used in fix wall/region</I> 
-
-<DD>Particles must be "exterior" to the region surface in order for
-energy/force to be calculated. 
-
-<DT><I>Per-atom compute in equal-style variable formula</I> 
-
-<DD>Equal-style variables cannot use per-atom quantities. 
-
-<DT><I>Per-atom energy was not tallied on needed timestep</I> 
-
-<DD>You are using a thermo keyword that requires potentials to
-have tallied energy, but they didn't on this timestep.  See the
-variable doc page for ideas on how to make this work. 
-
-<DT><I>Per-atom fix in equal-style variable formula</I> 
-
-<DD>Equal-style variables cannot use per-atom quantities. 
-
-<DT><I>Per-atom virial was not tallied on needed timestep</I> 
-
-<DD>You are using a thermo keyword that requires potentials to have
-tallied the virial, but they didn't on this timestep.  See the
-variable doc page for ideas on how to make this work. 
-
-<DT><I>Per-processor system is too big</I> 
-
-<DD>The number of owned atoms plus ghost atoms on a single
-processor must fit in 32-bit integer. 
-
-<DT><I>Potential energy ID for fix neb does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Potential energy ID for fix nvt/nph/npt does not exist</I> 
-
-<DD>A compute for potential energy must be defined. 
-
-<DT><I>Potential file has duplicate entry</I> 
-
-<DD>The potential file has more than one entry for the same element. 
-
-<DT><I>Potential file is missing an entry</I> 
-
-<DD>The potential file does not have a needed entry. 
-
-<DT><I>Power by 0 in variable formula</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pressure ID for fix box/relax does not exist</I> 
-
-<DD>The compute ID needed to compute pressure for the fix does not
-exist. 
-
-<DT><I>Pressure ID for fix modify does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pressure ID for fix npt/nph does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pressure ID for fix press/berendsen does not exist</I> 
-
-<DD>The compute ID needed to compute pressure for the fix does not
-exist. 
-
-<DT><I>Pressure ID for fix rigid npt/nph does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pressure ID for thermo does not exist</I> 
-
-<DD>The compute ID needed to compute pressure for thermodynamics does not
-exist. 
-
-<DT><I>Pressure control can not be used with fix nvt</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pressure control can not be used with fix nvt/asphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pressure control can not be used with fix nvt/sllod</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pressure control can not be used with fix nvt/sphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pressure control must be used with fix nph</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pressure control must be used with fix nph/asphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pressure control must be used with fix nph/small</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pressure control must be used with fix nph/sphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pressure control must be used with fix nphug</I> 
-
-<DD>A pressure control keyword (iso, aniso, tri, x, y, or z) must be
-provided. 
-
-<DT><I>Pressure control must be used with fix npt</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pressure control must be used with fix npt/asphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pressure control must be used with fix npt/sphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Processor count in z must be 1 for 2d simulation</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Processor partitions do not match number of allocated processors</I> 
-
-<DD>The total number of processors in all partitions must match the number
-of processors LAMMPS is running on. 
-
-<DT><I>Processors command after simulation box is defined</I> 
-
-<DD>The processors command cannot be used after a read_data, read_restart,
-or create_box command. 
-
-<DT><I>Processors custom grid file is inconsistent</I> 
-
-<DD>The vales in the custom file are not consistent with the number of
+long-range solver starts at that cutoff.</dd>
+<dt><em>Pair table parameters did not set N</em></dt>
+<dd>List of pair table parameters must include N setting.</dd>
+<dt><em>Pair tersoff/zbl requires metal or real units</em></dt>
+<dd>This is a current restriction of this pair potential.</dd>
+<dt><em>Pair tri/lj requires atom style tri</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair yukawa/colloid requires atom style sphere</em></dt>
+<dd>Self-explantory.</dd>
+<dt><em>Pair yukawa/colloid requires atoms with same type have same radius</em></dt>
+<dd>Self-explantory.</dd>
+<dt><em>Pair yukawa/colloid/gpu requires atom style sphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>PairKIM only works with 3D problems</em></dt>
+<dd>This is a current limitation.</dd>
+<dt><em>Pair_coeff command before pair_style is defined</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair_coeff command before simulation box is defined</em></dt>
+<dd>The pair_coeff command cannot be used before a read_data,
+read_restart, or create_box command.</dd>
+<dt><em>Pair_modify command before pair_style is defined</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair_write command before pair_style is defined</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Particle on or inside fix wall surface</em></dt>
+<dd>Particles must be &#8220;exterior&#8221; to the wall in order for energy/force to
+be calculated.</dd>
+<dt><em>Particle on or inside surface of region used in fix wall/region</em></dt>
+<dd>Particles must be &#8220;exterior&#8221; to the region surface in order for
+energy/force to be calculated.</dd>
+<dt><em>Per-atom compute in equal-style variable formula</em></dt>
+<dd>Equal-style variables cannot use per-atom quantities.</dd>
+<dt><em>Per-atom energy was not tallied on needed timestep</em></dt>
+<dd>You are using a thermo keyword that requires potentials to
+have tallied energy, but they didn&#8217;t on this timestep.  See the
+variable doc page for ideas on how to make this work.</dd>
+<dt><em>Per-atom fix in equal-style variable formula</em></dt>
+<dd>Equal-style variables cannot use per-atom quantities.</dd>
+<dt><em>Per-atom virial was not tallied on needed timestep</em></dt>
+<dd>You are using a thermo keyword that requires potentials to have
+tallied the virial, but they didn&#8217;t on this timestep.  See the
+variable doc page for ideas on how to make this work.</dd>
+<dt><em>Per-processor system is too big</em></dt>
+<dd>The number of owned atoms plus ghost atoms on a single
+processor must fit in 32-bit integer.</dd>
+<dt><em>Potential energy ID for fix neb does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Potential energy ID for fix nvt/nph/npt does not exist</em></dt>
+<dd>A compute for potential energy must be defined.</dd>
+<dt><em>Potential file has duplicate entry</em></dt>
+<dd>The potential file has more than one entry for the same element.</dd>
+<dt><em>Potential file is missing an entry</em></dt>
+<dd>The potential file does not have a needed entry.</dd>
+<dt><em>Power by 0 in variable formula</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pressure ID for fix box/relax does not exist</em></dt>
+<dd>The compute ID needed to compute pressure for the fix does not
+exist.</dd>
+<dt><em>Pressure ID for fix modify does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pressure ID for fix npt/nph does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pressure ID for fix press/berendsen does not exist</em></dt>
+<dd>The compute ID needed to compute pressure for the fix does not
+exist.</dd>
+<dt><em>Pressure ID for fix rigid npt/nph does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pressure ID for thermo does not exist</em></dt>
+<dd>The compute ID needed to compute pressure for thermodynamics does not
+exist.</dd>
+<dt><em>Pressure control can not be used with fix nvt</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pressure control can not be used with fix nvt/asphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pressure control can not be used with fix nvt/sllod</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pressure control can not be used with fix nvt/sphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pressure control must be used with fix nph</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pressure control must be used with fix nph/asphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pressure control must be used with fix nph/small</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pressure control must be used with fix nph/sphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pressure control must be used with fix nphug</em></dt>
+<dd>A pressure control keyword (iso, aniso, tri, x, y, or z) must be
+provided.</dd>
+<dt><em>Pressure control must be used with fix npt</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pressure control must be used with fix npt/asphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pressure control must be used with fix npt/sphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Processor count in z must be 1 for 2d simulation</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Processor partitions do not match number of allocated processors</em></dt>
+<dd>The total number of processors in all partitions must match the number
+of processors LAMMPS is running on.</dd>
+<dt><em>Processors command after simulation box is defined</em></dt>
+<dd>The processors command cannot be used after a read_data, read_restart,
+or create_box command.</dd>
+<dt><em>Processors custom grid file is inconsistent</em></dt>
+<dd>The vales in the custom file are not consistent with the number of
 processors you are running on or the Px,Py,Pz settings of the
-processors command.  Or there was not a setting for every processor. 
-
-<DT><I>Processors grid numa and map style are incompatible</I> 
-
-<DD>Using numa for gstyle in the processors command requires using
-cart for the map option. 
-
-<DT><I>Processors part option and grid style are incompatible</I> 
-
-<DD>Cannot use gstyle numa or custom with the part option. 
-
-<DT><I>Processors twogrid requires proc count be a multiple of core count</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pstart and Pstop must have the same value</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Python function evaluation failed</I> 
-
-<DD>The Python function did not run succesfully and/or did not return a
+processors command.  Or there was not a setting for every processor.</dd>
+<dt><em>Processors grid numa and map style are incompatible</em></dt>
+<dd>Using numa for gstyle in the processors command requires using
+cart for the map option.</dd>
+<dt><em>Processors part option and grid style are incompatible</em></dt>
+<dd>Cannot use gstyle numa or custom with the part option.</dd>
+<dt><em>Processors twogrid requires proc count be a multiple of core count</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pstart and Pstop must have the same value</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Python function evaluation failed</em></dt>
+<dd>The Python function did not run succesfully and/or did not return a
 value (if it is supposed to return a value).  This is probably due to
-some error condition in the function. 
-
-<DT><I>Python function is not callable</I> 
-
-<DD>The provided Python code was run successfully, but it not
-define a callable function with the required name. 
-
-<DT><I>Python invoke of undefined function</I> 
-
-<DD>Cannot invoke a function that has not been previously defined. 
-
-<DT><I>Python variable does not match Python function</I> 
-
-<DD>This matching is defined by the python-style variable and the python
-command. 
-
-<DT><I>Python variable has no function</I> 
-
-<DD>No python command was used to define the function associated with the
-python-style variable. 
-
-<DT><I>QEQ with 'newton pair off' not supported</I> 
-
-<DD>See the newton command.  This is a restriction to use the QEQ fixes. 
-
-<DT><I>R0 < 0 for fix spring command</I> 
-
-<DD>Equilibrium spring length is invalid. 
-
-<DT><I>RATTLE coordinate constraints are not satisfied up to desired tolerance</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>RATTLE determinant = 0.0</I> 
-
-<DD>The determinant of the matrix being solved for a single cluster
-specified by the fix rattle command is numerically invalid. 
-
-<DT><I>RATTLE failed</I> 
-
-<DD>Certain constraints were not satisfied. 
-
-<DT><I>RATTLE velocity constraints are not satisfied up to desired tolerance</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Read dump of atom property that isn't allocated</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Read rerun dump file timestep > specified stop</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Read restart MPI-IO input not allowed with % in filename</I> 
-
-<DD>This is because a % signifies one file per processor and MPI-IO
-creates one large file for all processors. 
-
-<DT><I>Read_data shrink wrap did not assign all atoms correctly</I> 
-
-<DD>This is typically because the box-size specified in the data file is
+some error condition in the function.</dd>
+<dt><em>Python function is not callable</em></dt>
+<dd>The provided Python code was run successfully, but it not
+define a callable function with the required name.</dd>
+<dt><em>Python invoke of undefined function</em></dt>
+<dd>Cannot invoke a function that has not been previously defined.</dd>
+<dt><em>Python variable does not match Python function</em></dt>
+<dd>This matching is defined by the python-style variable and the python
+command.</dd>
+<dt><em>Python variable has no function</em></dt>
+<dd>No python command was used to define the function associated with the
+python-style variable.</dd>
+<dt><em>QEQ with &#8216;newton pair off&#8217; not supported</em></dt>
+<dd>See the newton command.  This is a restriction to use the QEQ fixes.</dd>
+<dt><em>R0 &lt; 0 for fix spring command</em></dt>
+<dd>Equilibrium spring length is invalid.</dd>
+<dt><em>RATTLE coordinate constraints are not satisfied up to desired tolerance</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>RATTLE determinant = 0.0</em></dt>
+<dd>The determinant of the matrix being solved for a single cluster
+specified by the fix rattle command is numerically invalid.</dd>
+<dt><em>RATTLE failed</em></dt>
+<dd>Certain constraints were not satisfied.</dd>
+<dt><em>RATTLE velocity constraints are not satisfied up to desired tolerance</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Read dump of atom property that isn&#8217;t allocated</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Read rerun dump file timestep &gt; specified stop</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Read restart MPI-IO input not allowed with % in filename</em></dt>
+<dd>This is because a % signifies one file per processor and MPI-IO
+creates one large file for all processors.</dd>
+<dt><em>Read_data shrink wrap did not assign all atoms correctly</em></dt>
+<dd>This is typically because the box-size specified in the data file is
 large compared to the actual extent of atoms in a shrink-wrapped
 dimension.  When LAMMPS shrink-wraps the box atoms will be lost if the
 processor they are re-assigned to is too far away.  Choose a box
-size closer to the actual extent of the atoms. 
-
-<DT><I>Read_dump command before simulation box is defined</I> 
-
-<DD>The read_dump command cannot be used before a read_data, read_restart,
-or create_box command. 
-
-<DT><I>Read_dump field not found in dump file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Read_dump triclinic status does not match simulation</I> 
-
-<DD>Both the dump snapshot and the current LAMMPS simulation must
-be using either an orthogonal or triclinic box. 
-
-<DT><I>Read_dump xyz fields do not have consistent scaling/wrapping</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Reading from MPI-IO filename when MPIIO package is not installed</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Reax_defs.h setting for NATDEF is too small</I> 
-
-<DD>Edit the setting in the ReaxFF library and re-compile the
-library and re-build LAMMPS. 
-
-<DT><I>Reax_defs.h setting for NNEIGHMAXDEF is too small</I> 
-
-<DD>Edit the setting in the ReaxFF library and re-compile the
-library and re-build LAMMPS. 
-
-<DT><I>Receiving partition in processors part command is already a receiver</I> 
-
-<DD>Cannot specify a partition to be a receiver twice. 
-
-<DT><I>Region ID for compute chunk/atom does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Region ID for compute reduce/region does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Region ID for compute temp/region does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Region ID for dump custom does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Region ID for fix addforce does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Region ID for fix atom/swap does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Region ID for fix ave/spatial does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Region ID for fix aveforce does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Region ID for fix deposit does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Region ID for fix efield does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Region ID for fix evaporate does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Region ID for fix gcmc does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Region ID for fix heat does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Region ID for fix setforce does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Region ID for fix wall/region does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Region ID for group dynamic does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Region ID in variable formula does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Region cannot have 0 length rotation vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Region for fix oneway does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Region intersect region ID does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Region union or intersect cannot be dynamic</I> 
-
-<DD>The sub-regions can be dynamic, but not the combined region. 
-
-<DT><I>Region union region ID does not exist</I> 
-
-<DD>One or more of the region IDs specified by the region union command
-does not exist. 
-
-<DT><I>Replacing a fix, but new style != old style</I> 
-
-<DD>A fix ID can be used a 2nd time, but only if the style matches the
-previous fix.  In this case it is assumed you with to reset a fix's
+size closer to the actual extent of the atoms.</dd>
+<dt><em>Read_dump command before simulation box is defined</em></dt>
+<dd>The read_dump command cannot be used before a read_data, read_restart,
+or create_box command.</dd>
+<dt><em>Read_dump field not found in dump file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Read_dump triclinic status does not match simulation</em></dt>
+<dd>Both the dump snapshot and the current LAMMPS simulation must
+be using either an orthogonal or triclinic box.</dd>
+<dt><em>Read_dump xyz fields do not have consistent scaling/wrapping</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Reading from MPI-IO filename when MPIIO package is not installed</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Reax_defs.h setting for NATDEF is too small</em></dt>
+<dd>Edit the setting in the ReaxFF library and re-compile the
+library and re-build LAMMPS.</dd>
+<dt><em>Reax_defs.h setting for NNEIGHMAXDEF is too small</em></dt>
+<dd>Edit the setting in the ReaxFF library and re-compile the
+library and re-build LAMMPS.</dd>
+<dt><em>Receiving partition in processors part command is already a receiver</em></dt>
+<dd>Cannot specify a partition to be a receiver twice.</dd>
+<dt><em>Region ID for compute chunk/atom does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Region ID for compute reduce/region does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Region ID for compute temp/region does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Region ID for dump custom does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Region ID for fix addforce does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Region ID for fix atom/swap does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Region ID for fix ave/spatial does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Region ID for fix aveforce does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Region ID for fix deposit does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Region ID for fix efield does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Region ID for fix evaporate does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Region ID for fix gcmc does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Region ID for fix heat does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Region ID for fix setforce does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Region ID for fix wall/region does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Region ID for group dynamic does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Region ID in variable formula does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Region cannot have 0 length rotation vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Region for fix oneway does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Region intersect region ID does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Region union or intersect cannot be dynamic</em></dt>
+<dd>The sub-regions can be dynamic, but not the combined region.</dd>
+<dt><em>Region union region ID does not exist</em></dt>
+<dd>One or more of the region IDs specified by the region union command
+does not exist.</dd>
+<dt><em>Replacing a fix, but new style != old style</em></dt>
+<dd>A fix ID can be used a 2nd time, but only if the style matches the
+previous fix.  In this case it is assumed you with to reset a fix&#8217;s
 parameters.  This error may mean you are mistakenly re-using a fix ID
-when you do not intend to. 
-
-<DT><I>Replicate command before simulation box is defined</I> 
-
-<DD>The replicate command cannot be used before a read_data, read_restart,
-or create_box command. 
-
-<DT><I>Replicate did not assign all atoms correctly</I> 
-
-<DD>Atoms replicated by the replicate command were not assigned correctly
+when you do not intend to.</dd>
+<dt><em>Replicate command before simulation box is defined</em></dt>
+<dd>The replicate command cannot be used before a read_data, read_restart,
+or create_box command.</dd>
+<dt><em>Replicate did not assign all atoms correctly</em></dt>
+<dd>Atoms replicated by the replicate command were not assigned correctly
 to processors.  This is likely due to some atom coordinates being
-outside a non-periodic simulation box. 
-
-<DT><I>Replicated system atom IDs are too big</I> 
-
-<DD>See the setting for tagint in the src/lmptype.h file. 
-
-<DT><I>Replicated system is too big</I> 
-
-<DD>See the setting for bigint in the src/lmptype.h file. 
-
-<DT><I>Required border comm not yet implemented with Kokkos</I> 
-
-<DD>There are various limitations in the communication options supported
-by Kokkos. 
-
-<DT><I>Rerun command before simulation box is defined</I> 
-
-<DD>The rerun command cannot be used before a read_data, read_restart, or
-create_box command. 
-
-<DT><I>Rerun dump file does not contain requested snapshot</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Resetting timestep size is not allowed with fix move</I> 
-
-<DD>This is because fix move is moving atoms based on elapsed time. 
-
-<DT><I>Respa inner cutoffs are invalid</I> 
-
-<DD>The first cutoff must be <= the second cutoff. 
-
-<DT><I>Respa levels must be >= 1</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Respa middle cutoffs are invalid</I> 
-
-<DD>The first cutoff must be <= the second cutoff. 
-
-<DT><I>Restart file MPI-IO output not allowed with % in filename</I> 
-
-<DD>This is because a % signifies one file per processor and MPI-IO
-creates one large file for all processors. 
-
-<DT><I>Restart file byte ordering is not recognized</I> 
-
-<DD>The file does not appear to be a LAMMPS restart file since it doesn't
-contain a recognized byte-orderomg flag at the beginning. 
-
-<DT><I>Restart file byte ordering is swapped</I> 
-
-<DD>The file was written on a machine with different byte-ordering than
+outside a non-periodic simulation box.</dd>
+<dt><em>Replicated system atom IDs are too big</em></dt>
+<dd>See the setting for tagint in the src/lmptype.h file.</dd>
+<dt><em>Replicated system is too big</em></dt>
+<dd>See the setting for bigint in the src/lmptype.h file.</dd>
+<dt><em>Required border comm not yet implemented with Kokkos</em></dt>
+<dd>There are various limitations in the communication options supported
+by Kokkos.</dd>
+<dt><em>Rerun command before simulation box is defined</em></dt>
+<dd>The rerun command cannot be used before a read_data, read_restart, or
+create_box command.</dd>
+<dt><em>Rerun dump file does not contain requested snapshot</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Resetting timestep size is not allowed with fix move</em></dt>
+<dd>This is because fix move is moving atoms based on elapsed time.</dd>
+<dt><em>Respa inner cutoffs are invalid</em></dt>
+<dd>The first cutoff must be &lt;= the second cutoff.</dd>
+<dt><em>Respa levels must be &gt;= 1</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Respa middle cutoffs are invalid</em></dt>
+<dd>The first cutoff must be &lt;= the second cutoff.</dd>
+<dt><em>Restart file MPI-IO output not allowed with % in filename</em></dt>
+<dd>This is because a % signifies one file per processor and MPI-IO
+creates one large file for all processors.</dd>
+<dt><em>Restart file byte ordering is not recognized</em></dt>
+<dd>The file does not appear to be a LAMMPS restart file since it doesn&#8217;t
+contain a recognized byte-orderomg flag at the beginning.</dd>
+<dt><em>Restart file byte ordering is swapped</em></dt>
+<dd>The file was written on a machine with different byte-ordering than
 the machine you are reading it on.  Convert it to a text data file
-instead, on the machine you wrote it on. 
-
-<DT><I>Restart file incompatible with current version</I> 
-
-<DD>This is probably because you are trying to read a file created with a
+instead, on the machine you wrote it on.</dd>
+<dt><em>Restart file incompatible with current version</em></dt>
+<dd>This is probably because you are trying to read a file created with a
 version of LAMMPS that is too old compared to the current version.
 Use your older version of LAMMPS and convert the restart file
-to a data file. 
-
-<DT><I>Restart file is a MPI-IO file</I> 
-
-<DD>The file is inconsistent with the filename you specified for it. 
-
-<DT><I>Restart file is a multi-proc file</I> 
-
-<DD>The file is inconsistent with the filename you specified for it. 
-
-<DT><I>Restart file is not a MPI-IO file</I> 
-
-<DD>The file is inconsistent with the filename you specified for it. 
-
-<DT><I>Restart file is not a multi-proc file</I> 
-
-<DD>The file is inconsistent with the filename you specified for it. 
-
-<DT><I>Restart variable returned a bad timestep</I> 
-
-<DD>The variable must return a timestep greater than the current timestep. 
-
-<DT><I>Restrain atoms %d %d %d %d missing on proc %d at step %ld</I> 
-
-<DD>The 4 atoms in a restrain dihedral specified by the fix restrain
+to a data file.</dd>
+<dt><em>Restart file is a MPI-IO file</em></dt>
+<dd>The file is inconsistent with the filename you specified for it.</dd>
+<dt><em>Restart file is a multi-proc file</em></dt>
+<dd>The file is inconsistent with the filename you specified for it.</dd>
+<dt><em>Restart file is not a MPI-IO file</em></dt>
+<dd>The file is inconsistent with the filename you specified for it.</dd>
+<dt><em>Restart file is not a multi-proc file</em></dt>
+<dd>The file is inconsistent with the filename you specified for it.</dd>
+<dt><em>Restart variable returned a bad timestep</em></dt>
+<dd>The variable must return a timestep greater than the current timestep.</dd>
+<dt><em>Restrain atoms %d %d %d %d missing on proc %d at step %ld</em></dt>
+<dd>The 4 atoms in a restrain dihedral specified by the fix restrain
 command are not all accessible to a processor.  This probably means an
-atom has moved too far. 
-
-<DT><I>Restrain atoms %d %d %d missing on proc %d at step %ld</I> 
-
-<DD>The 3 atoms in a restrain angle specified by the fix restrain
+atom has moved too far.</dd>
+<dt><em>Restrain atoms %d %d %d missing on proc %d at step %ld</em></dt>
+<dd>The 3 atoms in a restrain angle specified by the fix restrain
 command are not all accessible to a processor.  This probably means an
-atom has moved too far. 
-
-<DT><I>Restrain atoms %d %d missing on proc %d at step %ld</I> 
-
-<DD>The 2 atoms in a restrain bond specified by the fix restrain
+atom has moved too far.</dd>
+<dt><em>Restrain atoms %d %d missing on proc %d at step %ld</em></dt>
+<dd>The 2 atoms in a restrain bond specified by the fix restrain
 command are not all accessible to a processor.  This probably means an
-atom has moved too far. 
-
-<DT><I>Reuse of compute ID</I> 
-
-<DD>A compute ID cannot be used twice. 
-
-<DT><I>Reuse of dump ID</I> 
-
-<DD>A dump ID cannot be used twice. 
-
-<DT><I>Reuse of molecule template ID</I> 
-
-<DD>The template IDs must be unique. 
-
-<DT><I>Reuse of region ID</I> 
-
-<DD>A region ID cannot be used twice. 
-
-<DT><I>Rigid body atoms %d %d missing on proc %d at step %ld</I> 
-
-<DD>This means that an atom cannot find the atom that owns the rigid body
+atom has moved too far.</dd>
+<dt><em>Reuse of compute ID</em></dt>
+<dd>A compute ID cannot be used twice.</dd>
+<dt><em>Reuse of dump ID</em></dt>
+<dd>A dump ID cannot be used twice.</dd>
+<dt><em>Reuse of molecule template ID</em></dt>
+<dd>The template IDs must be unique.</dd>
+<dt><em>Reuse of region ID</em></dt>
+<dd>A region ID cannot be used twice.</dd>
+<dt><em>Rigid body atoms %d %d missing on proc %d at step %ld</em></dt>
+<dd>This means that an atom cannot find the atom that owns the rigid body
 it is part of, or vice versa.  The solution is to use the communicate
 cutoff command to insure ghost atoms are acquired from far enough away
 to encompass the max distance printed when the fix rigid/small command
-was invoked. 
-
-<DT><I>Rigid body has degenerate moment of inertia</I> 
-
-<DD>Fix poems will only work with bodies (collections of atoms) that have
+was invoked.</dd>
+<dt><em>Rigid body has degenerate moment of inertia</em></dt>
+<dd>Fix poems will only work with bodies (collections of atoms) that have
 non-zero principal moments of inertia.  This means they must be 3 or
-more non-collinear atoms, even with joint atoms removed. 
-
-<DT><I>Rigid fix must come before NPT/NPH fix</I> 
-
-<DD>NPT/NPH fix must be defined in input script after all rigid fixes,
+more non-collinear atoms, even with joint atoms removed.</dd>
+<dt><em>Rigid fix must come before NPT/NPH fix</em></dt>
+<dd>NPT/NPH fix must be defined in input script after all rigid fixes,
 else the rigid fix contribution to the pressure virial is
-incorrect. 
-
-<DT><I>Rmask function in equal-style variable formula</I> 
-
-<DD>Rmask is per-atom operation. 
-
-<DT><I>Run command before simulation box is defined</I> 
-
-<DD>The run command cannot be used before a read_data, read_restart, or
-create_box command. 
-
-<DT><I>Run command start value is after start of run</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Run command stop value is before end of run</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Run_style command before simulation box is defined</I> 
-
-<DD>The run_style command cannot be used before a read_data,
-read_restart, or create_box command. 
-
-<DT><I>SRD bin size for fix srd differs from user request</I> 
-
-<DD>Fix SRD had to adjust the bin size to fit the simulation box.  See the
-cubic keyword if you want this message to be an error vs warning. 
-
-<DT><I>SRD bins for fix srd are not cubic enough</I> 
-
-<DD>The bin shape is not within tolerance of cubic.  See the cubic
-keyword if you want this message to be an error vs warning. 
-
-<DT><I>SRD particle %d started inside big particle %d on step %ld bounce %d</I> 
-
-<DD>See the inside keyword if you want this message to be an error vs
-warning. 
-
-<DT><I>SRD particle %d started inside wall %d on step %ld bounce %d</I> 
-
-<DD>See the inside keyword if you want this message to be an error vs
-warning. 
-
-<DT><I>Same dimension twice in fix ave/spatial</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Sending partition in processors part command is already a sender</I> 
-
-<DD>Cannot specify a partition to be a sender twice. 
-
-<DT><I>Set command before simulation box is defined</I> 
-
-<DD>The set command cannot be used before a read_data, read_restart,
-or create_box command. 
-
-<DT><I>Set command floating point vector does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Set command integer vector does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Set command with no atoms existing</I> 
-
-<DD>No atoms are yet defined so the set command cannot be used. 
-
-<DT><I>Set region ID does not exist</I> 
-
-<DD>Region ID specified in set command does not exist. 
-
-<DT><I>Shake angles have different bond types</I> 
-
-<DD>All 3-atom angle-constrained SHAKE clusters specified by the fix shake
+incorrect.</dd>
+<dt><em>Rmask function in equal-style variable formula</em></dt>
+<dd>Rmask is per-atom operation.</dd>
+<dt><em>Run command before simulation box is defined</em></dt>
+<dd>The run command cannot be used before a read_data, read_restart, or
+create_box command.</dd>
+<dt><em>Run command start value is after start of run</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Run command stop value is before end of run</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Run_style command before simulation box is defined</em></dt>
+<dd>The run_style command cannot be used before a read_data,
+read_restart, or create_box command.</dd>
+<dt><em>SRD bin size for fix srd differs from user request</em></dt>
+<dd>Fix SRD had to adjust the bin size to fit the simulation box.  See the
+cubic keyword if you want this message to be an error vs warning.</dd>
+<dt><em>SRD bins for fix srd are not cubic enough</em></dt>
+<dd>The bin shape is not within tolerance of cubic.  See the cubic
+keyword if you want this message to be an error vs warning.</dd>
+<dt><em>SRD particle %d started inside big particle %d on step %ld bounce %d</em></dt>
+<dd>See the inside keyword if you want this message to be an error vs
+warning.</dd>
+<dt><em>SRD particle %d started inside wall %d on step %ld bounce %d</em></dt>
+<dd>See the inside keyword if you want this message to be an error vs
+warning.</dd>
+<dt><em>Same dimension twice in fix ave/spatial</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Sending partition in processors part command is already a sender</em></dt>
+<dd>Cannot specify a partition to be a sender twice.</dd>
+<dt><em>Set command before simulation box is defined</em></dt>
+<dd>The set command cannot be used before a read_data, read_restart,
+or create_box command.</dd>
+<dt><em>Set command floating point vector does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Set command integer vector does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Set command with no atoms existing</em></dt>
+<dd>No atoms are yet defined so the set command cannot be used.</dd>
+<dt><em>Set region ID does not exist</em></dt>
+<dd>Region ID specified in set command does not exist.</dd>
+<dt><em>Shake angles have different bond types</em></dt>
+<dd>All 3-atom angle-constrained SHAKE clusters specified by the fix shake
 command that are the same angle type, must also have the same bond
-types for the 2 bonds in the angle. 
-
-<DT><I>Shake atoms %d %d %d %d missing on proc %d at step %ld</I> 
-
-<DD>The 4 atoms in a single shake cluster specified by the fix shake
+types for the 2 bonds in the angle.</dd>
+<dt><em>Shake atoms %d %d %d %d missing on proc %d at step %ld</em></dt>
+<dd>The 4 atoms in a single shake cluster specified by the fix shake
 command are not all accessible to a processor.  This probably means
-an atom has moved too far. 
-
-<DT><I>Shake atoms %d %d %d missing on proc %d at step %ld</I> 
-
-<DD>The 3 atoms in a single shake cluster specified by the fix shake
+an atom has moved too far.</dd>
+<dt><em>Shake atoms %d %d %d missing on proc %d at step %ld</em></dt>
+<dd>The 3 atoms in a single shake cluster specified by the fix shake
 command are not all accessible to a processor.  This probably means
-an atom has moved too far. 
-
-<DT><I>Shake atoms %d %d missing on proc %d at step %ld</I> 
-
-<DD>The 2 atoms in a single shake cluster specified by the fix shake
+an atom has moved too far.</dd>
+<dt><em>Shake atoms %d %d missing on proc %d at step %ld</em></dt>
+<dd>The 2 atoms in a single shake cluster specified by the fix shake
 command are not all accessible to a processor.  This probably means
-an atom has moved too far. 
-
-<DT><I>Shake cluster of more than 4 atoms</I> 
-
-<DD>A single cluster specified by the fix shake command can have no more
-than 4 atoms. 
-
-<DT><I>Shake clusters are connected</I> 
-
-<DD>A single cluster specified by the fix shake command must have a single
-central atom with up to 3 other atoms bonded to it. 
-
-<DT><I>Shake determinant = 0.0</I> 
-
-<DD>The determinant of the matrix being solved for a single cluster
-specified by the fix shake command is numerically invalid. 
-
-<DT><I>Shake fix must come before NPT/NPH fix</I> 
-
-<DD>NPT fix must be defined in input script after SHAKE fix, else the
-SHAKE fix contribution to the pressure virial is incorrect. 
-
-<DT><I>Shear history overflow, boost neigh_modify one</I> 
-
-<DD>There are too many neighbors of a single atom.  Use the neigh_modify
+an atom has moved too far.</dd>
+<dt><em>Shake cluster of more than 4 atoms</em></dt>
+<dd>A single cluster specified by the fix shake command can have no more
+than 4 atoms.</dd>
+<dt><em>Shake clusters are connected</em></dt>
+<dd>A single cluster specified by the fix shake command must have a single
+central atom with up to 3 other atoms bonded to it.</dd>
+<dt><em>Shake determinant = 0.0</em></dt>
+<dd>The determinant of the matrix being solved for a single cluster
+specified by the fix shake command is numerically invalid.</dd>
+<dt><em>Shake fix must come before NPT/NPH fix</em></dt>
+<dd>NPT fix must be defined in input script after SHAKE fix, else the
+SHAKE fix contribution to the pressure virial is incorrect.</dd>
+<dt><em>Shear history overflow, boost neigh_modify one</em></dt>
+<dd>There are too many neighbors of a single atom.  Use the neigh_modify
 command to increase the max number of neighbors allowed for one atom.
-You may also want to boost the page size. 
-
-<DT><I>Small to big integers are not sized correctly</I> 
-
-<DD>This error occurs whenthe sizes of smallint, imageint, tagint, bigint,
+You may also want to boost the page size.</dd>
+<dt><em>Small to big integers are not sized correctly</em></dt>
+<dd>This error occurs whenthe sizes of smallint, imageint, tagint, bigint,
 as defined in src/lmptype.h are not what is expected.  Contact
-the developers if this occurs. 
-
-<DT><I>Smallint setting in lmptype.h is invalid</I> 
-
-<DD>It has to be the size of an integer. 
-
-<DT><I>Smallint setting in lmptype.h is not compatible</I> 
-
-<DD>Smallint stored in restart file is not consistent with LAMMPS version
-you are running. 
-
-<DT><I>Special list size exceeded in fix bond/create</I> 
-
-<DD>See the read_data command for info on setting the "extra special per
-atom" header value to allow for additional special values to be
-stored. 
-
-<DT><I>Specified processors != physical processors</I> 
-
-<DD>The 3d grid of processors defined by the processors command does not
-match the number of processors LAMMPS is being run on. 
-
-<DT><I>Specified target stress must be uniaxial or hydrostatic</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Sqrt of negative value in variable formula</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Substitution for illegal variable</I> 
-
-<DD>Input script line contained a variable that could not be substituted
-for. 
-
-<DT><I>Support for writing images in JPEG format not included</I> 
-
-<DD>LAMMPS was not built with the -DLAMMPS_JPEG switch in the Makefile. 
-
-<DT><I>Support for writing images in PNG format not included</I> 
-
-<DD>LAMMPS was not built with the -DLAMMPS_PNG switch in the Makefile. 
-
-<DT><I>Support for writing movies not included</I> 
-
-<DD>LAMMPS was not built with the -DLAMMPS_FFMPEG switch in the Makefile 
-
-<DT><I>System in data file is too big</I> 
-
-<DD>See the setting for bigint in the src/lmptype.h file. 
-
-<DT><I>System is not charge neutral, net charge = %g</I> 
-
-<DD>The total charge on all atoms on the system is not 0.0, which
-is not valid for the long-range Coulombic solvers. 
-
-<DT><I>TAD nsteps must be multiple of t_event</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>TIP4P hydrogen has incorrect atom type</I> 
-
-<DD>The TIP4P pairwise computation found an H atom whose type does not
-agree with the specified H type. 
-
-<DT><I>TIP4P hydrogen is missing</I> 
-
-<DD>The TIP4P pairwise computation failed to find the correct H atom
-within a water molecule. 
-
-<DT><I>TMD target file did not list all group atoms</I> 
-
-<DD>The target file for the fix tmd command did not list all atoms in the
-fix group. 
-
-<DT><I>Tad command before simulation box is defined</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Tagint setting in lmptype.h is invalid</I> 
-
-<DD>Tagint must be as large or larger than smallint. 
-
-<DT><I>Tagint setting in lmptype.h is not compatible</I> 
-
-<DD>Format of tagint stored in restart file is not consistent with LAMMPS
-version you are running.  See the settings in src/lmptype.h 
-
-<DT><I>Target pressure for fix rigid/nph cannot be < 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Target pressure for fix rigid/npt/small cannot be < 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Target temperature for fix nvt/npt/nph cannot be 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Target temperature for fix rigid/npt cannot be 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Target temperature for fix rigid/npt/small cannot be 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Target temperature for fix rigid/nvt cannot be 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Target temperature for fix rigid/nvt/small cannot be 0.0</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Temper command before simulation box is defined</I> 
-
-<DD>The temper command cannot be used before a read_data, read_restart, or
-create_box command. 
-
-<DT><I>Temperature ID for fix bond/swap does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Temperature ID for fix box/relax does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Temperature ID for fix nvt/npt does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Temperature ID for fix press/berendsen does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Temperature ID for fix rigid nvt/npt/nph does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Temperature ID for fix temp/berendsen does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Temperature ID for fix temp/csvr does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Temperature ID for fix temp/rescale does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Temperature control can not be used with fix nph</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Temperature control can not be used with fix nph/asphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Temperature control can not be used with fix nph/sphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Temperature control must be used with fix nphug</I> 
-
-<DD>The temp keyword must be provided. 
-
-<DT><I>Temperature control must be used with fix npt</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Temperature control must be used with fix npt/asphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Temperature control must be used with fix npt/sphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Temperature control must be used with fix nvt</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Temperature control must be used with fix nvt/asphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Temperature control must be used with fix nvt/sllod</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Temperature control must be used with fix nvt/sphere</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Temperature control must not be used with fix nph/small</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Temperature for fix nvt/sllod does not have a bias</I> 
-
-<DD>The specified compute must compute temperature with a bias. 
-
-<DT><I>Tempering could not find thermo_pe compute</I> 
-
-<DD>This compute is created by the thermo command.  It must have been
-explicitly deleted by a uncompute command. 
-
-<DT><I>Tempering fix ID is not defined</I> 
-
-<DD>The fix ID specified by the temper command does not exist. 
-
-<DT><I>Tempering temperature fix is not valid</I> 
-
-<DD>The fix specified by the temper command is not one that controls
-temperature (nvt or langevin). 
-
-<DT><I>Test_descriptor_string already allocated</I> 
-
-<DD>This is an internal error.  Contact the developers. 
-
-<DT><I>The package gpu command is required for gpu styles</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Thermo and fix not computed at compatible times</I> 
-
-<DD>Fixes generate values on specific timesteps.  The thermo output
-does not match these timesteps. 
-
-<DT><I>Thermo compute array is accessed out-of-range</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Thermo compute does not compute array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Thermo compute does not compute scalar</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Thermo compute does not compute vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Thermo compute vector is accessed out-of-range</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Thermo custom variable cannot be indexed</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Thermo custom variable is not equal-style variable</I> 
-
-<DD>Only equal-style variables can be output with thermodynamics, not
-atom-style variables. 
-
-<DT><I>Thermo every variable returned a bad timestep</I> 
-
-<DD>The variable must return a timestep greater than the current timestep. 
-
-<DT><I>Thermo fix array is accessed out-of-range</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Thermo fix does not compute array</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Thermo fix does not compute scalar</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Thermo fix does not compute vector</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Thermo fix vector is accessed out-of-range</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Thermo keyword in variable requires thermo to use/init pe</I> 
-
-<DD>You are using a thermo keyword in a variable that requires
+the developers if this occurs.</dd>
+<dt><em>Smallint setting in lmptype.h is invalid</em></dt>
+<dd>It has to be the size of an integer.</dd>
+<dt><em>Smallint setting in lmptype.h is not compatible</em></dt>
+<dd>Smallint stored in restart file is not consistent with LAMMPS version
+you are running.</dd>
+<dt><em>Special list size exceeded in fix bond/create</em></dt>
+<dd>See the read_data command for info on setting the &#8220;extra special per
+atom&#8221; header value to allow for additional special values to be
+stored.</dd>
+<dt><em>Specified processors != physical processors</em></dt>
+<dd>The 3d grid of processors defined by the processors command does not
+match the number of processors LAMMPS is being run on.</dd>
+<dt><em>Specified target stress must be uniaxial or hydrostatic</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Sqrt of negative value in variable formula</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Substitution for illegal variable</em></dt>
+<dd>Input script line contained a variable that could not be substituted
+for.</dd>
+<dt><em>Support for writing images in JPEG format not included</em></dt>
+<dd>LAMMPS was not built with the -DLAMMPS_JPEG switch in the Makefile.</dd>
+<dt><em>Support for writing images in PNG format not included</em></dt>
+<dd>LAMMPS was not built with the -DLAMMPS_PNG switch in the Makefile.</dd>
+<dt><em>Support for writing movies not included</em></dt>
+<dd>LAMMPS was not built with the -DLAMMPS_FFMPEG switch in the Makefile</dd>
+<dt><em>System in data file is too big</em></dt>
+<dd>See the setting for bigint in the src/lmptype.h file.</dd>
+<dt><em>System is not charge neutral, net charge = %g</em></dt>
+<dd>The total charge on all atoms on the system is not 0.0, which
+is not valid for the long-range Coulombic solvers.</dd>
+<dt><em>TAD nsteps must be multiple of t_event</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>TIP4P hydrogen has incorrect atom type</em></dt>
+<dd>The TIP4P pairwise computation found an H atom whose type does not
+agree with the specified H type.</dd>
+<dt><em>TIP4P hydrogen is missing</em></dt>
+<dd>The TIP4P pairwise computation failed to find the correct H atom
+within a water molecule.</dd>
+<dt><em>TMD target file did not list all group atoms</em></dt>
+<dd>The target file for the fix tmd command did not list all atoms in the
+fix group.</dd>
+<dt><em>Tad command before simulation box is defined</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Tagint setting in lmptype.h is invalid</em></dt>
+<dd>Tagint must be as large or larger than smallint.</dd>
+<dt><em>Tagint setting in lmptype.h is not compatible</em></dt>
+<dd>Format of tagint stored in restart file is not consistent with LAMMPS
+version you are running.  See the settings in src/lmptype.h</dd>
+<dt><em>Target pressure for fix rigid/nph cannot be &lt; 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Target pressure for fix rigid/npt/small cannot be &lt; 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Target temperature for fix nvt/npt/nph cannot be 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Target temperature for fix rigid/npt cannot be 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Target temperature for fix rigid/npt/small cannot be 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Target temperature for fix rigid/nvt cannot be 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Target temperature for fix rigid/nvt/small cannot be 0.0</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Temper command before simulation box is defined</em></dt>
+<dd>The temper command cannot be used before a read_data, read_restart, or
+create_box command.</dd>
+<dt><em>Temperature ID for fix bond/swap does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Temperature ID for fix box/relax does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Temperature ID for fix nvt/npt does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Temperature ID for fix press/berendsen does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Temperature ID for fix rigid nvt/npt/nph does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Temperature ID for fix temp/berendsen does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Temperature ID for fix temp/csvr does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Temperature ID for fix temp/rescale does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Temperature control can not be used with fix nph</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Temperature control can not be used with fix nph/asphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Temperature control can not be used with fix nph/sphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Temperature control must be used with fix nphug</em></dt>
+<dd>The temp keyword must be provided.</dd>
+<dt><em>Temperature control must be used with fix npt</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Temperature control must be used with fix npt/asphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Temperature control must be used with fix npt/sphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Temperature control must be used with fix nvt</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Temperature control must be used with fix nvt/asphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Temperature control must be used with fix nvt/sllod</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Temperature control must be used with fix nvt/sphere</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Temperature control must not be used with fix nph/small</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Temperature for fix nvt/sllod does not have a bias</em></dt>
+<dd>The specified compute must compute temperature with a bias.</dd>
+<dt><em>Tempering could not find thermo_pe compute</em></dt>
+<dd>This compute is created by the thermo command.  It must have been
+explicitly deleted by a uncompute command.</dd>
+<dt><em>Tempering fix ID is not defined</em></dt>
+<dd>The fix ID specified by the temper command does not exist.</dd>
+<dt><em>Tempering temperature fix is not valid</em></dt>
+<dd>The fix specified by the temper command is not one that controls
+temperature (nvt or langevin).</dd>
+<dt><em>Test_descriptor_string already allocated</em></dt>
+<dd>This is an internal error.  Contact the developers.</dd>
+<dt><em>The package gpu command is required for gpu styles</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Thermo and fix not computed at compatible times</em></dt>
+<dd>Fixes generate values on specific timesteps.  The thermo output
+does not match these timesteps.</dd>
+<dt><em>Thermo compute array is accessed out-of-range</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Thermo compute does not compute array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Thermo compute does not compute scalar</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Thermo compute does not compute vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Thermo compute vector is accessed out-of-range</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Thermo custom variable cannot be indexed</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Thermo custom variable is not equal-style variable</em></dt>
+<dd>Only equal-style variables can be output with thermodynamics, not
+atom-style variables.</dd>
+<dt><em>Thermo every variable returned a bad timestep</em></dt>
+<dd>The variable must return a timestep greater than the current timestep.</dd>
+<dt><em>Thermo fix array is accessed out-of-range</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Thermo fix does not compute array</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Thermo fix does not compute scalar</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Thermo fix does not compute vector</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Thermo fix vector is accessed out-of-range</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Thermo keyword in variable requires thermo to use/init pe</em></dt>
+<dd>You are using a thermo keyword in a variable that requires
 potential energy to be calculated, but your thermo output
-does not use it.  Add it to your thermo output. 
-
-<DT><I>Thermo keyword in variable requires thermo to use/init press</I> 
-
-<DD>You are using a thermo keyword in a variable that requires pressure to
+does not use it.  Add it to your thermo output.</dd>
+<dt><em>Thermo keyword in variable requires thermo to use/init press</em></dt>
+<dd>You are using a thermo keyword in a variable that requires pressure to
 be calculated, but your thermo output does not use it.  Add it to your
-thermo output. 
-
-<DT><I>Thermo keyword in variable requires thermo to use/init temp</I> 
-
-<DD>You are using a thermo keyword in a variable that requires temperature
+thermo output.</dd>
+<dt><em>Thermo keyword in variable requires thermo to use/init temp</em></dt>
+<dd>You are using a thermo keyword in a variable that requires temperature
 to be calculated, but your thermo output does not use it.  Add it to
-your thermo output. 
-
-<DT><I>Thermo style does not use press</I> 
-
-<DD>Cannot use thermo_modify to set this parameter since the thermo_style
-is not computing this quantity. 
-
-<DT><I>Thermo style does not use temp</I> 
-
-<DD>Cannot use thermo_modify to set this parameter since the thermo_style
-is not computing this quantity. 
-
-<DT><I>Thermo_modify every variable returned a bad timestep</I> 
-
-<DD>The returned timestep is less than or equal to the current timestep. 
-
-<DT><I>Thermo_modify int format does not contain d character</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Thermo_modify pressure ID does not compute pressure</I> 
-
-<DD>The specified compute ID does not compute pressure. 
-
-<DT><I>Thermo_modify temperature ID does not compute temperature</I> 
-
-<DD>The specified compute ID does not compute temperature. 
-
-<DT><I>Thermo_style command before simulation box is defined</I> 
-
-<DD>The thermo_style command cannot be used before a read_data,
-read_restart, or create_box command. 
-
-<DT><I>This variable thermo keyword cannot be used between runs</I> 
-
-<DD>Keywords that refer to time (such as cpu, elapsed) do not
-make sense in between runs. 
-
-<DT><I>Threshhold for an atom property that isn't allocated</I> 
-
-<DD>A dump threshhold has been requested on a quantity that is
-not defined by the atom style used in this simulation. 
-
-<DT><I>Timestep must be >= 0</I> 
-
-<DD>Specified timestep is invalid. 
-
-<DT><I>Too big a problem to use velocity create loop all</I> 
-
-<DD>The system size must fit in a 32-bit integer to use this option. 
-
-<DT><I>Too big a timestep</I> 
-
-<DD>Specified timestep is too large. 
-
-<DT><I>Too big a timestep for dump dcd</I> 
-
-<DD>The timestep must fit in a 32-bit integer to use this dump style. 
-
-<DT><I>Too big a timestep for dump xtc</I> 
-
-<DD>The timestep must fit in a 32-bit integer to use this dump style. 
-
-<DT><I>Too few bits for lookup table</I> 
-
-<DD>Table size specified via pair_modify command does not work with your
-machine's floating point representation. 
-
-<DT><I>Too many -pk arguments in command line</I> 
-
-<DD>The string formed by concatenating the arguments is too long.  Use a
-package command in the input script instead. 
-
-<DT><I>Too many MSM grid levels</I> 
-
-<DD>The max number of MSM grid levels is hardwired to 10. 
-
-<DT><I>Too many args in variable function</I> 
-
-<DD>More args are used than any variable function allows. 
-
-<DT><I>Too many atom pairs for pair bop</I> 
-
-<DD>The number of atomic pairs exceeds the expected number.  Check your
-atomic structure to ensure that it is realistic. 
-
-<DT><I>Too many atom sorting bins</I> 
-
-<DD>This is likely due to an immense simulation box that has blown up
-to a large size. 
-
-<DT><I>Too many atom triplets for pair bop</I> 
-
-<DD>The number of three atom groups for angle determinations exceeds the
+your thermo output.</dd>
+<dt><em>Thermo style does not use press</em></dt>
+<dd>Cannot use thermo_modify to set this parameter since the thermo_style
+is not computing this quantity.</dd>
+<dt><em>Thermo style does not use temp</em></dt>
+<dd>Cannot use thermo_modify to set this parameter since the thermo_style
+is not computing this quantity.</dd>
+<dt><em>Thermo_modify every variable returned a bad timestep</em></dt>
+<dd>The returned timestep is less than or equal to the current timestep.</dd>
+<dt><em>Thermo_modify int format does not contain d character</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Thermo_modify pressure ID does not compute pressure</em></dt>
+<dd>The specified compute ID does not compute pressure.</dd>
+<dt><em>Thermo_modify temperature ID does not compute temperature</em></dt>
+<dd>The specified compute ID does not compute temperature.</dd>
+<dt><em>Thermo_style command before simulation box is defined</em></dt>
+<dd>The thermo_style command cannot be used before a read_data,
+read_restart, or create_box command.</dd>
+<dt><em>This variable thermo keyword cannot be used between runs</em></dt>
+<dd>Keywords that refer to time (such as cpu, elapsed) do not
+make sense in between runs.</dd>
+<dt><em>Threshhold for an atom property that isn&#8217;t allocated</em></dt>
+<dd>A dump threshhold has been requested on a quantity that is
+not defined by the atom style used in this simulation.</dd>
+<dt><em>Timestep must be &gt;= 0</em></dt>
+<dd>Specified timestep is invalid.</dd>
+<dt><em>Too big a problem to use velocity create loop all</em></dt>
+<dd>The system size must fit in a 32-bit integer to use this option.</dd>
+<dt><em>Too big a timestep</em></dt>
+<dd>Specified timestep is too large.</dd>
+<dt><em>Too big a timestep for dump dcd</em></dt>
+<dd>The timestep must fit in a 32-bit integer to use this dump style.</dd>
+<dt><em>Too big a timestep for dump xtc</em></dt>
+<dd>The timestep must fit in a 32-bit integer to use this dump style.</dd>
+<dt><em>Too few bits for lookup table</em></dt>
+<dd>Table size specified via pair_modify command does not work with your
+machine&#8217;s floating point representation.</dd>
+<dt><em>Too many -pk arguments in command line</em></dt>
+<dd>The string formed by concatenating the arguments is too long.  Use a
+package command in the input script instead.</dd>
+<dt><em>Too many MSM grid levels</em></dt>
+<dd>The max number of MSM grid levels is hardwired to 10.</dd>
+<dt><em>Too many args in variable function</em></dt>
+<dd>More args are used than any variable function allows.</dd>
+<dt><em>Too many atom pairs for pair bop</em></dt>
+<dd>The number of atomic pairs exceeds the expected number.  Check your
+atomic structure to ensure that it is realistic.</dd>
+<dt><em>Too many atom sorting bins</em></dt>
+<dd>This is likely due to an immense simulation box that has blown up
+to a large size.</dd>
+<dt><em>Too many atom triplets for pair bop</em></dt>
+<dd>The number of three atom groups for angle determinations exceeds the
 expected number.  Check your atomic structrure to ensure that it is
-realistic. 
-
-<DT><I>Too many atoms for dump dcd</I> 
-
-<DD>The system size must fit in a 32-bit integer to use this dump
-style. 
-
-<DT><I>Too many atoms for dump xtc</I> 
-
-<DD>The system size must fit in a 32-bit integer to use this dump
-style. 
-
-<DT><I>Too many atoms to dump sort</I> 
-
-<DD>Cannot sort when running with more than 2^31 atoms. 
-
-<DT><I>Too many exponent bits for lookup table</I> 
-
-<DD>Table size specified via pair_modify command does not work with your
-machine's floating point representation. 
-
-<DT><I>Too many groups</I> 
-
-<DD>The maximum number of atom groups (including the "all" group) is
-given by MAX_GROUP in group.cpp and is 32. 
-
-<DT><I>Too many iterations</I> 
-
-<DD>You must use a number of iterations that fit in a 32-bit integer
-for minimization. 
-
-<DT><I>Too many lines in one body in data file - boost MAXBODY</I> 
-
-<DD>MAXBODY is a setting at the top of the src/read_data.cpp file.
-Set it larger and re-compile the code. 
-
-<DT><I>Too many local+ghost atoms for neighbor list</I> 
-
-<DD>The number of nlocal + nghost atoms on a processor
+realistic.</dd>
+<dt><em>Too many atoms for dump dcd</em></dt>
+<dd>The system size must fit in a 32-bit integer to use this dump
+style.</dd>
+<dt><em>Too many atoms for dump xtc</em></dt>
+<dd>The system size must fit in a 32-bit integer to use this dump
+style.</dd>
+<dt><em>Too many atoms to dump sort</em></dt>
+<dd>Cannot sort when running with more than 2^31 atoms.</dd>
+<dt><em>Too many exponent bits for lookup table</em></dt>
+<dd>Table size specified via pair_modify command does not work with your
+machine&#8217;s floating point representation.</dd>
+<dt><em>Too many groups</em></dt>
+<dd>The maximum number of atom groups (including the &#8220;all&#8221; group) is
+given by MAX_GROUP in group.cpp and is 32.</dd>
+<dt><em>Too many iterations</em></dt>
+<dd>You must use a number of iterations that fit in a 32-bit integer
+for minimization.</dd>
+<dt><em>Too many lines in one body in data file - boost MAXBODY</em></dt>
+<dd>MAXBODY is a setting at the top of the src/read_data.cpp file.
+Set it larger and re-compile the code.</dd>
+<dt><em>Too many local+ghost atoms for neighbor list</em></dt>
+<dd>The number of nlocal + nghost atoms on a processor
 is limited by the size of a 32-bit integer with 2 bits
-removed for masking 1-2, 1-3, 1-4 neighbors. 
-
-<DT><I>Too many mantissa bits for lookup table</I> 
-
-<DD>Table size specified via pair_modify command does not work with your
-machine's floating point representation. 
-
-<DT><I>Too many masses for fix shake</I> 
-
-<DD>The fix shake command cannot list more masses than there are atom
-types. 
-
-<DT><I>Too many molecules for fix poems</I> 
-
-<DD>The limit is 2^31 = ~2 billion molecules. 
-
-<DT><I>Too many molecules for fix rigid</I> 
-
-<DD>The limit is 2^31 = ~2 billion molecules. 
-
-<DT><I>Too many neighbor bins</I> 
-
-<DD>This is likely due to an immense simulation box that has blown up
-to a large size. 
-
-<DT><I>Too many timesteps</I> 
-
-<DD>The cummulative timesteps must fit in a 64-bit integer. 
-
-<DT><I>Too many timesteps for NEB</I> 
-
-<DD>You must use a number of timesteps that fit in a 32-bit integer
-for NEB. 
-
-<DT><I>Too many total atoms</I> 
-
-<DD>See the setting for bigint in the src/lmptype.h file. 
-
-<DT><I>Too many total bits for bitmapped lookup table</I> 
-
-<DD>Table size specified via pair_modify command is too large.  Note that
-a value of N generates a 2^N size table. 
-
-<DT><I>Too much buffered per-proc info for dump</I> 
-
-<DD>The size of the buffered string must fit in a 32-bit integer for a
-dump. 
-
-<DT><I>Too much per-proc info for dump</I> 
-
-<DD>Number of local atoms times number of columns must fit in a 32-bit
-integer for dump. 
-
-<DT><I>Tree structure in joint connections</I> 
-
-<DD>Fix poems cannot (yet) work with coupled bodies whose joints connect
-the bodies in a tree structure. 
-
-<DT><I>Triclinic box skew is too large</I> 
-
-<DD>The displacement in a skewed direction must be less than half the box
+removed for masking 1-2, 1-3, 1-4 neighbors.</dd>
+<dt><em>Too many mantissa bits for lookup table</em></dt>
+<dd>Table size specified via pair_modify command does not work with your
+machine&#8217;s floating point representation.</dd>
+<dt><em>Too many masses for fix shake</em></dt>
+<dd>The fix shake command cannot list more masses than there are atom
+types.</dd>
+<dt><em>Too many molecules for fix poems</em></dt>
+<dd>The limit is 2^31 = ~2 billion molecules.</dd>
+<dt><em>Too many molecules for fix rigid</em></dt>
+<dd>The limit is 2^31 = ~2 billion molecules.</dd>
+<dt><em>Too many neighbor bins</em></dt>
+<dd>This is likely due to an immense simulation box that has blown up
+to a large size.</dd>
+<dt><em>Too many timesteps</em></dt>
+<dd>The cummulative timesteps must fit in a 64-bit integer.</dd>
+<dt><em>Too many timesteps for NEB</em></dt>
+<dd>You must use a number of timesteps that fit in a 32-bit integer
+for NEB.</dd>
+<dt><em>Too many total atoms</em></dt>
+<dd>See the setting for bigint in the src/lmptype.h file.</dd>
+<dt><em>Too many total bits for bitmapped lookup table</em></dt>
+<dd>Table size specified via pair_modify command is too large.  Note that
+a value of N generates a 2^N size table.</dd>
+<dt><em>Too much buffered per-proc info for dump</em></dt>
+<dd>The size of the buffered string must fit in a 32-bit integer for a
+dump.</dd>
+<dt><em>Too much per-proc info for dump</em></dt>
+<dd>Number of local atoms times number of columns must fit in a 32-bit
+integer for dump.</dd>
+<dt><em>Tree structure in joint connections</em></dt>
+<dd>Fix poems cannot (yet) work with coupled bodies whose joints connect
+the bodies in a tree structure.</dd>
+<dt><em>Triclinic box skew is too large</em></dt>
+<dd>The displacement in a skewed direction must be less than half the box
 length in that dimension.  E.g. the xy tilt must be between -half and
 +half of the x box length.  This constraint can be relaxed by using
-the box tilt command. 
-
-<DT><I>Tried to convert a double to int, but input_double > INT_MAX</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Trying to build an occasional neighbor list before initialization completed</I> 
-
-<DD>This is not allowed.  Source code caller needs to be modified. 
-
-<DT><I>Two fix ave commands using same compute chunk/atom command in incompatible ways</I> 
-
-<DD>They are both attempting to "lock" the chunk/atom command so that the
+the box tilt command.</dd>
+<dt><em>Tried to convert a double to int, but input_double &gt; INT_MAX</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Trying to build an occasional neighbor list before initialization completed</em></dt>
+<dd>This is not allowed.  Source code caller needs to be modified.</dd>
+<dt><em>Two fix ave commands using same compute chunk/atom command in incompatible ways</em></dt>
+<dd>They are both attempting to &#8220;lock&#8221; the chunk/atom command so that the
 chunk assignments persist for some number of timesteps, but are doing
-it in different ways. 
-
-<DT><I>Two groups cannot be the same in fix spring couple</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>USER-CUDA mode requires CUDA variant of min style</I> 
-
-<DD>CUDA mode is enabled, so the min style must include a cuda suffix. 
-
-<DT><I>USER-CUDA mode requires CUDA variant of run style</I> 
-
-<DD>CUDA mode is enabled, so the run style must include a cuda suffix. 
-
-<DT><I>USER-CUDA package does not yet support comm_style tiled</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>USER-CUDA package requires a cuda enabled atom_style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Unable to initialize accelerator for use</I> 
-
-<DD>There was a problem initializing an accelerator for the gpu package 
-
-<DT><I>Unbalanced quotes in input line</I> 
-
-<DD>No matching end double quote was found following a leading double
-quote. 
-
-<DT><I>Unexpected end of -reorder file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Unexpected end of AngleCoeffs section</I> 
-
-<DD>Read a blank line. 
-
-<DT><I>Unexpected end of BondCoeffs section</I> 
-
-<DD>Read a blank line. 
-
-<DT><I>Unexpected end of DihedralCoeffs section</I> 
-
-<DD>Read a blank line. 
-
-<DT><I>Unexpected end of ImproperCoeffs section</I> 
-
-<DD>Read a blank line. 
-
-<DT><I>Unexpected end of PairCoeffs section</I> 
-
-<DD>Read a blank line. 
-
-<DT><I>Unexpected end of custom file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Unexpected end of data file</I> 
-
-<DD>LAMMPS hit the end of the data file while attempting to read a
-section.  Something is wrong with the format of the data file. 
-
-<DT><I>Unexpected end of dump file</I> 
-
-<DD>A read operation from the file failed. 
-
-<DT><I>Unexpected end of fix rigid file</I> 
-
-<DD>A read operation from the file failed. 
-
-<DT><I>Unexpected end of fix rigid/small file</I> 
-
-<DD>A read operation from the file failed. 
-
-<DT><I>Unexpected end of molecule file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Unexpected end of neb file</I> 
-
-<DD>A read operation from the file failed. 
-
-<DT><I>Units command after simulation box is defined</I> 
-
-<DD>The units command cannot be used after a read_data, read_restart, or
-create_box command. 
-
-<DT><I>Universe/uloop variable count < # of partitions</I> 
-
-<DD>A universe or uloop style variable must specify a number of values >= to the
-number of processor partitions. 
-
-<DT><I>Unknown angle style</I> 
-
-<DD>The choice of angle style is unknown. 
-
-<DT><I>Unknown atom style</I> 
-
-<DD>The choice of atom style is unknown. 
-
-<DT><I>Unknown body style</I> 
-
-<DD>The choice of body style is unknown. 
-
-<DT><I>Unknown bond style</I> 
-
-<DD>The choice of bond style is unknown. 
-
-<DT><I>Unknown command: %s</I> 
-
-<DD>The command is not known to LAMMPS.  Check the input script. 
-
-<DT><I>Unknown compute style</I> 
-
-<DD>The choice of compute style is unknown. 
-
-<DT><I>Unknown dihedral style</I> 
-
-<DD>The choice of dihedral style is unknown. 
-
-<DT><I>Unknown dump reader style</I> 
-
-<DD>The choice of dump reader style via the format keyword is unknown. 
-
-<DT><I>Unknown dump style</I> 
-
-<DD>The choice of dump style is unknown. 
-
-<DT><I>Unknown error in GPU library</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Unknown fix style</I> 
-
-<DD>The choice of fix style is unknown. 
-
-<DT><I>Unknown identifier in data file: %s</I> 
-
-<DD>A section of the data file cannot be read by LAMMPS. 
-
-<DT><I>Unknown improper style</I> 
-
-<DD>The choice of improper style is unknown. 
-
-<DT><I>Unknown keyword in thermo_style custom command</I> 
-
-<DD>One or more specified keywords are not recognized. 
-
-<DT><I>Unknown kspace style</I> 
-
-<DD>The choice of kspace style is unknown. 
-
-<DT><I>Unknown pair style</I> 
-
-<DD>The choice of pair style is unknown. 
-
-<DT><I>Unknown pair_modify hybrid sub-style</I> 
-
-<DD>The choice of sub-style is unknown. 
-
-<DT><I>Unknown region style</I> 
-
-<DD>The choice of region style is unknown. 
-
-<DT><I>Unknown section in molecule file</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Unknown table style in angle style table</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Unknown table style in bond style table</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Unknown table style in pair_style command</I> 
-
-<DD>Style of table is invalid for use with pair_style table command. 
-
-<DT><I>Unknown unit_style</I> 
-
-<DD>Self-explanatory. Check the input script or data file. 
-
-<DT><I>Unrecognized lattice type in MEAM file 1</I> 
-
-<DD>The lattice type in an entry of the MEAM library file is not
-valid. 
-
-<DT><I>Unrecognized lattice type in MEAM file 2</I> 
-
-<DD>The lattice type in an entry of the MEAM parameter file is not
-valid. 
-
-<DT><I>Unrecognized pair style in compute pair command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Unrecognized virial argument in pair_style command</I> 
-
-<DD>Only two options are supported: LAMMPSvirial and KIMvirial 
-
-<DT><I>Unsupported mixing rule in kspace_style ewald/disp</I> 
-
-<DD>Only geometric mixing is supported. 
-
-<DT><I>Unsupported order in kspace_style ewald/disp</I> 
-
-<DD>Only 1/r^6 dispersion or dipole terms are supported. 
-
-<DT><I>Unsupported order in kspace_style pppm/disp, pair_style %s</I> 
-
-<DD>Only pair styles with 1/r and 1/r^6 dependence are currently supported. 
-
-<DT><I>Using fix nvt/sllod with inconsistent fix deform remap option</I> 
-
-<DD>Fix nvt/sllod requires that deforming atoms have a velocity profile
-provided by "remap v" as a fix deform option. 
-
-<DT><I>Using fix nvt/sllod with no fix deform defined</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Using fix srd with inconsistent fix deform remap option</I> 
-
-<DD>When shearing the box in an SRD simulation, the remap v option for fix
-deform needs to be used. 
-
-<DT><I>Using pair lubricate with inconsistent fix deform remap option</I> 
-
-<DD>Must use remap v option with fix deform with this pair style. 
-
-<DT><I>Using pair lubricate/poly with inconsistent fix deform remap option</I> 
-
-<DD>If fix deform is used, the remap v option is required. 
-
-<DT><I>Using suffix cuda without USER-CUDA package enabled</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Using suffix gpu without GPU package installed</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Using suffix intel without USER-INTEL package installed</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Using suffix kk without KOKKOS package enabled</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Using suffix omp without USER-OMP package installed</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable ID in variable formula does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable atom ID is too large</I> 
-
-<DD>Specified ID is larger than the maximum allowed atom ID. 
-
-<DT><I>Variable evaluation before simulation box is defined</I> 
-
-<DD>Cannot evaluate a compute or fix or atom-based value in a variable
-before the simulation has been setup. 
-
-<DT><I>Variable evaluation in fix wall gave bad value</I> 
-
-<DD>The returned value for epsilon or sigma < 0.0. 
-
-<DT><I>Variable evaluation in region gave bad value</I> 
-
-<DD>Variable returned a radius < 0.0. 
-
-<DT><I>Variable for compute ti is invalid style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable for create_atoms is invalid style</I> 
-
-<DD>The variables must be equal-style variables. 
-
-<DT><I>Variable for dump every is invalid style</I> 
-
-<DD>Only equal-style variables can be used. 
-
-<DT><I>Variable for dump image center is invalid style</I> 
-
-<DD>Must be an equal-style variable. 
-
-<DT><I>Variable for dump image persp is invalid style</I> 
-
-<DD>Must be an equal-style variable. 
-
-<DT><I>Variable for dump image phi is invalid style</I> 
-
-<DD>Must be an equal-style variable. 
-
-<DT><I>Variable for dump image theta is invalid style</I> 
-
-<DD>Must be an equal-style variable. 
-
-<DT><I>Variable for dump image zoom is invalid style</I> 
-
-<DD>Must be an equal-style variable. 
-
-<DT><I>Variable for fix adapt is invalid style</I> 
-
-<DD>Only equal-style variables can be used. 
-
-<DT><I>Variable for fix addforce is invalid style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable for fix aveforce is invalid style</I> 
-
-<DD>Only equal-style variables can be used. 
-
-<DT><I>Variable for fix deform is invalid style</I> 
-
-<DD>The variable must be an equal-style variable. 
-
-<DT><I>Variable for fix efield is invalid style</I> 
-
-<DD>The variable must be an equal- or atom-style variable. 
-
-<DT><I>Variable for fix gravity is invalid style</I> 
-
-<DD>Only equal-style variables can be used. 
-
-<DT><I>Variable for fix heat is invalid style</I> 
-
-<DD>Only equal-style or atom-style variables can be used. 
-
-<DT><I>Variable for fix indent is invalid style</I> 
-
-<DD>Only equal-style variables can be used. 
-
-<DT><I>Variable for fix indent is not equal style</I> 
-
-<DD>Only equal-style variables can be used. 
-
-<DT><I>Variable for fix langevin is invalid style</I> 
-
-<DD>It must be an equal-style variable. 
-
-<DT><I>Variable for fix move is invalid style</I> 
-
-<DD>Only equal-style variables can be used. 
-
-<DT><I>Variable for fix setforce is invalid style</I> 
-
-<DD>Only equal-style variables can be used. 
-
-<DT><I>Variable for fix temp/berendsen is invalid style</I> 
-
-<DD>Only equal-style variables can be used. 
-
-<DT><I>Variable for fix temp/csvr is invalid style</I> 
-
-<DD>Only equal-style variables can be used. 
-
-<DT><I>Variable for fix temp/rescale is invalid style</I> 
-
-<DD>Only equal-style variables can be used. 
-
-<DT><I>Variable for fix wall is invalid style</I> 
-
-<DD>Only equal-style variables can be used. 
-
-<DT><I>Variable for fix wall/reflect is invalid style</I> 
-
-<DD>Only equal-style variables can be used. 
-
-<DT><I>Variable for fix wall/srd is invalid style</I> 
-
-<DD>Only equal-style variables can be used. 
-
-<DT><I>Variable for group dynamic is invalid style</I> 
-
-<DD>The variable must be an atom-style variable. 
-
-<DT><I>Variable for group is invalid style</I> 
-
-<DD>Only atom-style variables can be used. 
-
-<DT><I>Variable for region cylinder is invalid style</I> 
-
-<DD>Only equal-style varaibles are allowed. 
-
-<DT><I>Variable for region is invalid style</I> 
-
-<DD>Only equal-style variables can be used. 
-
-<DT><I>Variable for region is not equal style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable for region sphere is invalid style</I> 
-
-<DD>Only equal-style varaibles are allowed. 
-
-<DT><I>Variable for restart is invalid style</I> 
-
-<DD>Only equal-style variables can be used. 
-
-<DT><I>Variable for set command is invalid style</I> 
-
-<DD>Only atom-style variables can be used. 
-
-<DT><I>Variable for thermo every is invalid style</I> 
-
-<DD>Only equal-style variables can be used. 
-
-<DT><I>Variable for velocity set is invalid style</I> 
-
-<DD>Only atom-style variables can be used. 
-
-<DT><I>Variable for voronoi radius is not atom style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable formula compute array is accessed out-of-range</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable formula compute vector is accessed out-of-range</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable formula fix array is accessed out-of-range</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable formula fix vector is accessed out-of-range</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable has circular dependency</I> 
-
-<DD>A circular dependency is when variable "a" in used by variable "b" and
-variable "b" is also used by varaible "a".  Circular dependencies with
-longer chains of dependence are also not allowed. 
-
-<DT><I>Variable name between brackets must be alphanumeric or underscore characters</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for compute chunk/atom does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for compute reduce does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for compute ti does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for create_atoms does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for dump every does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for dump image center does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for dump image persp does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for dump image phi does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for dump image theta does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for dump image zoom does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for fix adapt does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for fix addforce does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for fix ave/atom does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for fix ave/chunk does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for fix ave/correlate does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for fix ave/histo does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for fix ave/spatial does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for fix ave/time does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for fix aveforce does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for fix deform does not exist</I> 
-
-<DD>Self-explantory. 
-
-<DT><I>Variable name for fix efield does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for fix gravity does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for fix heat does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for fix indent does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for fix langevin does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for fix move does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for fix setforce does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for fix store/state does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for fix temp/berendsen does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for fix temp/csvr does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for fix temp/rescale does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for fix vector does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for fix wall does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for fix wall/reflect does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for fix wall/srd does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for group does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for group dynamic does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for region cylinder does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for region does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for region sphere does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for restart does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for set command does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for thermo every does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for velocity set does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name for voronoi radius does not exist</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable name must be alphanumeric or underscore characters</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Variable uses atom property that isn't allocated</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Velocity command before simulation box is defined</I> 
-
-<DD>The velocity command cannot be used before a read_data, read_restart,
-or create_box command. 
-
-<DT><I>Velocity command with no atoms existing</I> 
-
-<DD>A velocity command has been used, but no atoms yet exist. 
-
-<DT><I>Velocity ramp in z for a 2d problem</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Velocity rigid used with non-rigid fix-ID</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Velocity temperature ID does calculate a velocity bias</I> 
-
-<DD>The specified compute must compute a bias for temperature. 
-
-<DT><I>Velocity temperature ID does not compute temperature</I> 
-
-<DD>The compute ID given to the velocity command must compute
-temperature. 
-
-<DT><I>Verlet/split can only currently be used with comm_style brick</I> 
-
-<DD>This is a current restriction in LAMMPS. 
-
-<DT><I>Verlet/split does not yet support TIP4P</I> 
-
-<DD>This is a current limitation. 
-
-<DT><I>Verlet/split requires 2 partitions</I> 
-
-<DD>See the -partition command-line switch. 
-
-<DT><I>Verlet/split requires Rspace partition layout be multiple of Kspace partition layout in each dim</I> 
-
-<DD>This is controlled by the processors command. 
-
-<DT><I>Verlet/split requires Rspace partition size be multiple of Kspace partition size</I> 
-
-<DD>This is so there is an equal number of Rspace processors for every
-Kspace processor. 
-
-<DT><I>Virial was not tallied on needed timestep</I> 
-
-<DD>You are using a thermo keyword that requires potentials to
-have tallied the virial, but they didn't on this timestep.  See the
-variable doc page for ideas on how to make this work. 
-
-<DT><I>Voro++ error: narea and neigh have a different size</I> 
-
-<DD>This error is returned by the Voro++ library. 
-
-<DT><I>Wall defined twice in fix wall command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Wall defined twice in fix wall/reflect command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Wall defined twice in fix wall/srd command</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Water H epsilon must be 0.0 for pair style lj/cut/tip4p/cut</I> 
-
-<DD>This is because LAMMPS does not compute the Lennard-Jones interactions
-with these particles for efficiency reasons. 
-
-<DT><I>Water H epsilon must be 0.0 for pair style lj/cut/tip4p/long</I> 
-
-<DD>This is because LAMMPS does not compute the Lennard-Jones interactions
-with these particles for efficiency reasons. 
-
-<DT><I>Water H epsilon must be 0.0 for pair style lj/long/tip4p/long</I> 
-
-<DD>This is because LAMMPS does not compute the Lennard-Jones interactions
-with these particles for efficiency reasons. 
-
-<DT><I>World variable count doesn't match # of partitions</I> 
-
-<DD>A world-style variable must specify a number of values equal to the
-number of processor partitions. 
-
-<DT><I>Write_data command before simulation box is defined</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Write_restart command before simulation box is defined</I> 
-
-<DD>The write_restart command cannot be used before a read_data,
-read_restart, or create_box command. 
-
-<DT><I>Writing to MPI-IO filename when MPIIO package is not installed</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Zero length rotation vector with displace_atoms</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Zero length rotation vector with fix move</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Zero-length lattice orient vector</I> 
-
-<DD>Self-explanatory. 
-
-
-</DL>
-<H4><A NAME = "warn"></A>Warnings: 
-</H4>
-<DL>
-
-<DT><I>Adjusting Coulombic cutoff for MSM, new cutoff = %g</I> 
-
-<DD>The adjust/cutoff command is turned on and the Coulombic cutoff has been
-adjusted to match the user-specified accuracy. 
-
-<DT><I>Angle atoms missing at step %ld</I> 
-
-<DD>One or more of 3 atoms needed to compute a particular angle are
+it in different ways.</dd>
+<dt><em>Two groups cannot be the same in fix spring couple</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>USER-CUDA mode requires CUDA variant of min style</em></dt>
+<dd>CUDA mode is enabled, so the min style must include a cuda suffix.</dd>
+<dt><em>USER-CUDA mode requires CUDA variant of run style</em></dt>
+<dd>CUDA mode is enabled, so the run style must include a cuda suffix.</dd>
+<dt><em>USER-CUDA package does not yet support comm_style tiled</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>USER-CUDA package requires a cuda enabled atom_style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Unable to initialize accelerator for use</em></dt>
+<dd>There was a problem initializing an accelerator for the gpu package</dd>
+<dt><em>Unbalanced quotes in input line</em></dt>
+<dd>No matching end double quote was found following a leading double
+quote.</dd>
+<dt><em>Unexpected end of -reorder file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Unexpected end of AngleCoeffs section</em></dt>
+<dd>Read a blank line.</dd>
+<dt><em>Unexpected end of BondCoeffs section</em></dt>
+<dd>Read a blank line.</dd>
+<dt><em>Unexpected end of DihedralCoeffs section</em></dt>
+<dd>Read a blank line.</dd>
+<dt><em>Unexpected end of ImproperCoeffs section</em></dt>
+<dd>Read a blank line.</dd>
+<dt><em>Unexpected end of PairCoeffs section</em></dt>
+<dd>Read a blank line.</dd>
+<dt><em>Unexpected end of custom file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Unexpected end of data file</em></dt>
+<dd>LAMMPS hit the end of the data file while attempting to read a
+section.  Something is wrong with the format of the data file.</dd>
+<dt><em>Unexpected end of dump file</em></dt>
+<dd>A read operation from the file failed.</dd>
+<dt><em>Unexpected end of fix rigid file</em></dt>
+<dd>A read operation from the file failed.</dd>
+<dt><em>Unexpected end of fix rigid/small file</em></dt>
+<dd>A read operation from the file failed.</dd>
+<dt><em>Unexpected end of molecule file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Unexpected end of neb file</em></dt>
+<dd>A read operation from the file failed.</dd>
+<dt><em>Units command after simulation box is defined</em></dt>
+<dd>The units command cannot be used after a read_data, read_restart, or
+create_box command.</dd>
+<dt><em>Universe/uloop variable count &lt; # of partitions</em></dt>
+<dd>A universe or uloop style variable must specify a number of values &gt;= to the
+number of processor partitions.</dd>
+<dt><em>Unknown angle style</em></dt>
+<dd>The choice of angle style is unknown.</dd>
+<dt><em>Unknown atom style</em></dt>
+<dd>The choice of atom style is unknown.</dd>
+<dt><em>Unknown body style</em></dt>
+<dd>The choice of body style is unknown.</dd>
+<dt><em>Unknown bond style</em></dt>
+<dd>The choice of bond style is unknown.</dd>
+<dt><em>Unknown command: %s</em></dt>
+<dd>The command is not known to LAMMPS.  Check the input script.</dd>
+<dt><em>Unknown compute style</em></dt>
+<dd>The choice of compute style is unknown.</dd>
+<dt><em>Unknown dihedral style</em></dt>
+<dd>The choice of dihedral style is unknown.</dd>
+<dt><em>Unknown dump reader style</em></dt>
+<dd>The choice of dump reader style via the format keyword is unknown.</dd>
+<dt><em>Unknown dump style</em></dt>
+<dd>The choice of dump style is unknown.</dd>
+<dt><em>Unknown error in GPU library</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Unknown fix style</em></dt>
+<dd>The choice of fix style is unknown.</dd>
+<dt><em>Unknown identifier in data file: %s</em></dt>
+<dd>A section of the data file cannot be read by LAMMPS.</dd>
+<dt><em>Unknown improper style</em></dt>
+<dd>The choice of improper style is unknown.</dd>
+<dt><em>Unknown keyword in thermo_style custom command</em></dt>
+<dd>One or more specified keywords are not recognized.</dd>
+<dt><em>Unknown kspace style</em></dt>
+<dd>The choice of kspace style is unknown.</dd>
+<dt><em>Unknown pair style</em></dt>
+<dd>The choice of pair style is unknown.</dd>
+<dt><em>Unknown pair_modify hybrid sub-style</em></dt>
+<dd>The choice of sub-style is unknown.</dd>
+<dt><em>Unknown region style</em></dt>
+<dd>The choice of region style is unknown.</dd>
+<dt><em>Unknown section in molecule file</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Unknown table style in angle style table</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Unknown table style in bond style table</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Unknown table style in pair_style command</em></dt>
+<dd>Style of table is invalid for use with pair_style table command.</dd>
+<dt><em>Unknown unit_style</em></dt>
+<dd>Self-explanatory. Check the input script or data file.</dd>
+<dt><em>Unrecognized lattice type in MEAM file 1</em></dt>
+<dd>The lattice type in an entry of the MEAM library file is not
+valid.</dd>
+<dt><em>Unrecognized lattice type in MEAM file 2</em></dt>
+<dd>The lattice type in an entry of the MEAM parameter file is not
+valid.</dd>
+<dt><em>Unrecognized pair style in compute pair command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Unrecognized virial argument in pair_style command</em></dt>
+<dd>Only two options are supported: LAMMPSvirial and KIMvirial</dd>
+<dt><em>Unsupported mixing rule in kspace_style ewald/disp</em></dt>
+<dd>Only geometric mixing is supported.</dd>
+<dt><em>Unsupported order in kspace_style ewald/disp</em></dt>
+<dd>Only 1/r^6 dispersion or dipole terms are supported.</dd>
+<dt><em>Unsupported order in kspace_style pppm/disp, pair_style %s</em></dt>
+<dd>Only pair styles with 1/r and 1/r^6 dependence are currently supported.</dd>
+<dt><em>Using fix nvt/sllod with inconsistent fix deform remap option</em></dt>
+<dd>Fix nvt/sllod requires that deforming atoms have a velocity profile
+provided by &#8220;remap v&#8221; as a fix deform option.</dd>
+<dt><em>Using fix nvt/sllod with no fix deform defined</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Using fix srd with inconsistent fix deform remap option</em></dt>
+<dd>When shearing the box in an SRD simulation, the remap v option for fix
+deform needs to be used.</dd>
+<dt><em>Using pair lubricate with inconsistent fix deform remap option</em></dt>
+<dd>Must use remap v option with fix deform with this pair style.</dd>
+<dt><em>Using pair lubricate/poly with inconsistent fix deform remap option</em></dt>
+<dd>If fix deform is used, the remap v option is required.</dd>
+<dt><em>Using suffix cuda without USER-CUDA package enabled</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Using suffix gpu without GPU package installed</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Using suffix intel without USER-INTEL package installed</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Using suffix kk without KOKKOS package enabled</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Using suffix omp without USER-OMP package installed</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable ID in variable formula does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable atom ID is too large</em></dt>
+<dd>Specified ID is larger than the maximum allowed atom ID.</dd>
+<dt><em>Variable evaluation before simulation box is defined</em></dt>
+<dd>Cannot evaluate a compute or fix or atom-based value in a variable
+before the simulation has been setup.</dd>
+<dt><em>Variable evaluation in fix wall gave bad value</em></dt>
+<dd>The returned value for epsilon or sigma &lt; 0.0.</dd>
+<dt><em>Variable evaluation in region gave bad value</em></dt>
+<dd>Variable returned a radius &lt; 0.0.</dd>
+<dt><em>Variable for compute ti is invalid style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable for create_atoms is invalid style</em></dt>
+<dd>The variables must be equal-style variables.</dd>
+<dt><em>Variable for dump every is invalid style</em></dt>
+<dd>Only equal-style variables can be used.</dd>
+<dt><em>Variable for dump image center is invalid style</em></dt>
+<dd>Must be an equal-style variable.</dd>
+<dt><em>Variable for dump image persp is invalid style</em></dt>
+<dd>Must be an equal-style variable.</dd>
+<dt><em>Variable for dump image phi is invalid style</em></dt>
+<dd>Must be an equal-style variable.</dd>
+<dt><em>Variable for dump image theta is invalid style</em></dt>
+<dd>Must be an equal-style variable.</dd>
+<dt><em>Variable for dump image zoom is invalid style</em></dt>
+<dd>Must be an equal-style variable.</dd>
+<dt><em>Variable for fix adapt is invalid style</em></dt>
+<dd>Only equal-style variables can be used.</dd>
+<dt><em>Variable for fix addforce is invalid style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable for fix aveforce is invalid style</em></dt>
+<dd>Only equal-style variables can be used.</dd>
+<dt><em>Variable for fix deform is invalid style</em></dt>
+<dd>The variable must be an equal-style variable.</dd>
+<dt><em>Variable for fix efield is invalid style</em></dt>
+<dd>The variable must be an equal- or atom-style variable.</dd>
+<dt><em>Variable for fix gravity is invalid style</em></dt>
+<dd>Only equal-style variables can be used.</dd>
+<dt><em>Variable for fix heat is invalid style</em></dt>
+<dd>Only equal-style or atom-style variables can be used.</dd>
+<dt><em>Variable for fix indent is invalid style</em></dt>
+<dd>Only equal-style variables can be used.</dd>
+<dt><em>Variable for fix indent is not equal style</em></dt>
+<dd>Only equal-style variables can be used.</dd>
+<dt><em>Variable for fix langevin is invalid style</em></dt>
+<dd>It must be an equal-style variable.</dd>
+<dt><em>Variable for fix move is invalid style</em></dt>
+<dd>Only equal-style variables can be used.</dd>
+<dt><em>Variable for fix setforce is invalid style</em></dt>
+<dd>Only equal-style variables can be used.</dd>
+<dt><em>Variable for fix temp/berendsen is invalid style</em></dt>
+<dd>Only equal-style variables can be used.</dd>
+<dt><em>Variable for fix temp/csvr is invalid style</em></dt>
+<dd>Only equal-style variables can be used.</dd>
+<dt><em>Variable for fix temp/rescale is invalid style</em></dt>
+<dd>Only equal-style variables can be used.</dd>
+<dt><em>Variable for fix wall is invalid style</em></dt>
+<dd>Only equal-style variables can be used.</dd>
+<dt><em>Variable for fix wall/reflect is invalid style</em></dt>
+<dd>Only equal-style variables can be used.</dd>
+<dt><em>Variable for fix wall/srd is invalid style</em></dt>
+<dd>Only equal-style variables can be used.</dd>
+<dt><em>Variable for group dynamic is invalid style</em></dt>
+<dd>The variable must be an atom-style variable.</dd>
+<dt><em>Variable for group is invalid style</em></dt>
+<dd>Only atom-style variables can be used.</dd>
+<dt><em>Variable for region cylinder is invalid style</em></dt>
+<dd>Only equal-style varaibles are allowed.</dd>
+<dt><em>Variable for region is invalid style</em></dt>
+<dd>Only equal-style variables can be used.</dd>
+<dt><em>Variable for region is not equal style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable for region sphere is invalid style</em></dt>
+<dd>Only equal-style varaibles are allowed.</dd>
+<dt><em>Variable for restart is invalid style</em></dt>
+<dd>Only equal-style variables can be used.</dd>
+<dt><em>Variable for set command is invalid style</em></dt>
+<dd>Only atom-style variables can be used.</dd>
+<dt><em>Variable for thermo every is invalid style</em></dt>
+<dd>Only equal-style variables can be used.</dd>
+<dt><em>Variable for velocity set is invalid style</em></dt>
+<dd>Only atom-style variables can be used.</dd>
+<dt><em>Variable for voronoi radius is not atom style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable formula compute array is accessed out-of-range</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable formula compute vector is accessed out-of-range</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable formula fix array is accessed out-of-range</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable formula fix vector is accessed out-of-range</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable has circular dependency</em></dt>
+<dd>A circular dependency is when variable &#8220;a&#8221; in used by variable &#8220;b&#8221; and
+variable &#8220;b&#8221; is also used by varaible &#8220;a&#8221;.  Circular dependencies with
+longer chains of dependence are also not allowed.</dd>
+<dt><em>Variable name between brackets must be alphanumeric or underscore characters</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for compute chunk/atom does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for compute reduce does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for compute ti does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for create_atoms does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for dump every does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for dump image center does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for dump image persp does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for dump image phi does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for dump image theta does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for dump image zoom does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for fix adapt does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for fix addforce does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for fix ave/atom does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for fix ave/chunk does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for fix ave/correlate does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for fix ave/histo does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for fix ave/spatial does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for fix ave/time does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for fix aveforce does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for fix deform does not exist</em></dt>
+<dd>Self-explantory.</dd>
+<dt><em>Variable name for fix efield does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for fix gravity does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for fix heat does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for fix indent does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for fix langevin does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for fix move does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for fix setforce does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for fix store/state does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for fix temp/berendsen does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for fix temp/csvr does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for fix temp/rescale does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for fix vector does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for fix wall does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for fix wall/reflect does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for fix wall/srd does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for group does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for group dynamic does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for region cylinder does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for region does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for region sphere does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for restart does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for set command does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for thermo every does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for velocity set does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name for voronoi radius does not exist</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable name must be alphanumeric or underscore characters</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Variable uses atom property that isn&#8217;t allocated</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Velocity command before simulation box is defined</em></dt>
+<dd>The velocity command cannot be used before a read_data, read_restart,
+or create_box command.</dd>
+<dt><em>Velocity command with no atoms existing</em></dt>
+<dd>A velocity command has been used, but no atoms yet exist.</dd>
+<dt><em>Velocity ramp in z for a 2d problem</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Velocity rigid used with non-rigid fix-ID</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Velocity temperature ID does calculate a velocity bias</em></dt>
+<dd>The specified compute must compute a bias for temperature.</dd>
+<dt><em>Velocity temperature ID does not compute temperature</em></dt>
+<dd>The compute ID given to the velocity command must compute
+temperature.</dd>
+<dt><em>Verlet/split can only currently be used with comm_style brick</em></dt>
+<dd>This is a current restriction in LAMMPS.</dd>
+<dt><em>Verlet/split does not yet support TIP4P</em></dt>
+<dd>This is a current limitation.</dd>
+<dt><em>Verlet/split requires 2 partitions</em></dt>
+<dd>See the -partition command-line switch.</dd>
+<dt><em>Verlet/split requires Rspace partition layout be multiple of Kspace partition layout in each dim</em></dt>
+<dd>This is controlled by the processors command.</dd>
+<dt><em>Verlet/split requires Rspace partition size be multiple of Kspace partition size</em></dt>
+<dd>This is so there is an equal number of Rspace processors for every
+Kspace processor.</dd>
+<dt><em>Virial was not tallied on needed timestep</em></dt>
+<dd>You are using a thermo keyword that requires potentials to
+have tallied the virial, but they didn&#8217;t on this timestep.  See the
+variable doc page for ideas on how to make this work.</dd>
+<dt><em>Voro++ error: narea and neigh have a different size</em></dt>
+<dd>This error is returned by the Voro++ library.</dd>
+<dt><em>Wall defined twice in fix wall command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Wall defined twice in fix wall/reflect command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Wall defined twice in fix wall/srd command</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Water H epsilon must be 0.0 for pair style lj/cut/tip4p/cut</em></dt>
+<dd>This is because LAMMPS does not compute the Lennard-Jones interactions
+with these particles for efficiency reasons.</dd>
+<dt><em>Water H epsilon must be 0.0 for pair style lj/cut/tip4p/long</em></dt>
+<dd>This is because LAMMPS does not compute the Lennard-Jones interactions
+with these particles for efficiency reasons.</dd>
+<dt><em>Water H epsilon must be 0.0 for pair style lj/long/tip4p/long</em></dt>
+<dd>This is because LAMMPS does not compute the Lennard-Jones interactions
+with these particles for efficiency reasons.</dd>
+<dt><em>World variable count doesn&#8217;t match # of partitions</em></dt>
+<dd>A world-style variable must specify a number of values equal to the
+number of processor partitions.</dd>
+<dt><em>Write_data command before simulation box is defined</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Write_restart command before simulation box is defined</em></dt>
+<dd>The write_restart command cannot be used before a read_data,
+read_restart, or create_box command.</dd>
+<dt><em>Writing to MPI-IO filename when MPIIO package is not installed</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Zero length rotation vector with displace_atoms</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Zero length rotation vector with fix move</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Zero-length lattice orient vector</em></dt>
+<dd>Self-explanatory.</dd>
+</dl>
+</div>
+<div class="section" id="warnings">
+<span id="warn"></span><h2>12.5. Warnings:<a class="headerlink" href="#warnings" title="Permalink to this headline">¶</a></h2>
+<dl class="docutils">
+<dt><em>Adjusting Coulombic cutoff for MSM, new cutoff = %g</em></dt>
+<dd>The adjust/cutoff command is turned on and the Coulombic cutoff has been
+adjusted to match the user-specified accuracy.</dd>
+<dt><em>Angle atoms missing at step %ld</em></dt>
+<dd>One or more of 3 atoms needed to compute a particular angle are
 missing on this processor.  Typically this is because the pairwise
 cutoff is set too short or the angle has blown apart and an atom is
-too far away. 
-
-<DT><I>Angle style in data file differs from currently defined angle style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Atom style in data file differs from currently defined atom style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Bond atom missing in box size check</I> 
-
-<DD>The 2nd atoms needed to compute a particular bond is missing on this
+too far away.</dd>
+<dt><em>Angle style in data file differs from currently defined angle style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Atom style in data file differs from currently defined atom style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Bond atom missing in box size check</em></dt>
+<dd>The 2nd atoms needed to compute a particular bond is missing on this
 processor.  Typically this is because the pairwise cutoff is set too
-short or the bond has blown apart and an atom is too far away. 
-
-<DT><I>Bond atom missing in image check</I> 
-
-<DD>The 2nd atom in a particular bond is missing on this processor.
+short or the bond has blown apart and an atom is too far away.</dd>
+<dt><em>Bond atom missing in image check</em></dt>
+<dd>The 2nd atom in a particular bond is missing on this processor.
 Typically this is because the pairwise cutoff is set too short or the
-bond has blown apart and an atom is too far away. 
-
-<DT><I>Bond atoms missing at step %ld</I> 
-
-<DD>The 2nd atom needed to compute a particular bond is missing on this
+bond has blown apart and an atom is too far away.</dd>
+<dt><em>Bond atoms missing at step %ld</em></dt>
+<dd>The 2nd atom needed to compute a particular bond is missing on this
 processor.  Typically this is because the pairwise cutoff is set too
-short or the bond has blown apart and an atom is too far away. 
-
-<DT><I>Bond style in data file differs from currently defined bond style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Bond/angle/dihedral extent > half of periodic box length</I> 
-
-<DD>This is a restriction because LAMMPS can be confused about which image
+short or the bond has blown apart and an atom is too far away.</dd>
+<dt><em>Bond style in data file differs from currently defined bond style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Bond/angle/dihedral extent &gt; half of periodic box length</em></dt>
+<dd>This is a restriction because LAMMPS can be confused about which image
 of an atom in the bonded interaction is the correct one to use.
-"Extent" in this context means the maximum end-to-end length of the
+&#8220;Extent&#8221; in this context means the maximum end-to-end length of the
 bond/angle/dihedral.  LAMMPS computes this by taking the maximum bond
 length, multiplying by the number of bonds in the interaction (e.g. 3
-for a dihedral) and adding a small amount of stretch. 
-
-<DT><I>Both groups in compute group/group have a net charge; the Kspace boundary correction to energy will be non-zero</I> 
-
-<DD>Self-explantory. 
-
-<DT><I>Cannot count rigid body degrees-of-freedom before bodies are fully initialized</I> 
-
-<DD>This means the temperature associated with the rigid bodies may be
-incorrect on this timestep. 
-
-<DT><I>Cannot count rigid body degrees-of-freedom before bodies are initialized</I> 
-
-<DD>This means the temperature associated with the rigid bodies may be
-incorrect on this timestep. 
-
-<DT><I>Cannot include log terms without 1/r terms; setting flagHI to 1</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Cannot include log terms without 1/r terms; setting flagHI to 1.</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Charges are set, but coulombic solver is not used</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Charges did not converge at step %ld: %lg</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Communication cutoff is too small for SNAP micro load balancing, increased to %lf</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Compute cna/atom cutoff may be too large to find ghost atom neighbors</I> 
-
-<DD>The neighbor cutoff used may not encompass enough ghost atoms
-to perform this operation correctly. 
-
-<DT><I>Computing temperature of portions of rigid bodies</I> 
-
-<DD>The group defined by the temperature compute does not encompass all
+for a dihedral) and adding a small amount of stretch.</dd>
+<dt><em>Both groups in compute group/group have a net charge; the Kspace boundary correction to energy will be non-zero</em></dt>
+<dd>Self-explantory.</dd>
+<dt><em>Cannot count rigid body degrees-of-freedom before bodies are fully initialized</em></dt>
+<dd>This means the temperature associated with the rigid bodies may be
+incorrect on this timestep.</dd>
+<dt><em>Cannot count rigid body degrees-of-freedom before bodies are initialized</em></dt>
+<dd>This means the temperature associated with the rigid bodies may be
+incorrect on this timestep.</dd>
+<dt><em>Cannot include log terms without 1/r terms; setting flagHI to 1</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Cannot include log terms without 1/r terms; setting flagHI to 1.</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Charges are set, but coulombic solver is not used</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Charges did not converge at step %ld: %lg</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Communication cutoff is too small for SNAP micro load balancing, increased to %lf</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Compute cna/atom cutoff may be too large to find ghost atom neighbors</em></dt>
+<dd>The neighbor cutoff used may not encompass enough ghost atoms
+to perform this operation correctly.</dd>
+<dt><em>Computing temperature of portions of rigid bodies</em></dt>
+<dd>The group defined by the temperature compute does not encompass all
 the atoms in one or more rigid bodies, so the change in
 degrees-of-freedom for the atoms in those partial rigid bodies will
-not be accounted for. 
-
-<DT><I>Create_bonds max distance > minimum neighbor cutoff</I> 
-
-<DD>This means atom pairs for some atom types may not be in the neighbor
-list and thus no bond can be created between them. 
-
-<DT><I>Delete_atoms cutoff > minimum neighbor cutoff</I> 
-
-<DD>This means atom pairs for some atom types may not be in the neighbor
-list and thus an atom in that pair cannot be deleted. 
-
-<DT><I>Dihedral atoms missing at step %ld</I> 
-
-<DD>One or more of 4 atoms needed to compute a particular dihedral are
+not be accounted for.</dd>
+<dt><em>Create_bonds max distance &gt; minimum neighbor cutoff</em></dt>
+<dd>This means atom pairs for some atom types may not be in the neighbor
+list and thus no bond can be created between them.</dd>
+<dt><em>Delete_atoms cutoff &gt; minimum neighbor cutoff</em></dt>
+<dd>This means atom pairs for some atom types may not be in the neighbor
+list and thus an atom in that pair cannot be deleted.</dd>
+<dt><em>Dihedral atoms missing at step %ld</em></dt>
+<dd>One or more of 4 atoms needed to compute a particular dihedral are
 missing on this processor.  Typically this is because the pairwise
 cutoff is set too short or the dihedral has blown apart and an atom is
-too far away. 
-
-<DT><I>Dihedral problem</I> 
-
-<DD>Conformation of the 4 listed dihedral atoms is extreme; you may want
-to check your simulation geometry. 
-
-<DT><I>Dihedral problem: %d %ld %d %d %d %d</I> 
-
-<DD>Conformation of the 4 listed dihedral atoms is extreme; you may want
-to check your simulation geometry. 
-
-<DT><I>Dihedral style in data file differs from currently defined dihedral style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Dump dcd/xtc timestamp may be wrong with fix dt/reset</I> 
-
-<DD>If the fix changes the timestep, the dump dcd file will not
-reflect the change. 
-
-<DT><I>Estimated error in splitting of dispersion coeffs is %g</I> 
-
-<DD>Error is greater than 0.0001 percent. 
-
-<DT><I>Ewald/disp Newton solver failed, using old method to estimate g_ewald</I> 
-
-<DD>Self-explanatory. Choosing a different cutoff value may help. 
-
-<DT><I>FENE bond too long</I> 
-
-<DD>A FENE bond has stretched dangerously far.  It's interaction strength
-will be truncated to attempt to prevent the bond from blowing up. 
-
-<DT><I>FENE bond too long: %ld %d %d %g</I> 
-
-<DD>A FENE bond has stretched dangerously far.  It's interaction strength
-will be truncated to attempt to prevent the bond from blowing up. 
-
-<DT><I>FENE bond too long: %ld %g</I> 
-
-<DD>A FENE bond has stretched dangerously far.  It's interaction strength
-will be truncated to attempt to prevent the bond from blowing up. 
-
-<DT><I>Fix SRD walls overlap but fix srd overlap not set</I> 
-
-<DD>You likely want to set this in your input script. 
-
-<DT><I>Fix bond/swap will ignore defined angles</I> 
-
-<DD>See the doc page for fix bond/swap for more info on this
-restriction. 
-
-<DT><I>Fix evaporate may delete atom with non-zero molecule ID</I> 
-
-<DD>This is probably an error, since you should not delete only one atom
-of a molecule. 
-
-<DT><I>Fix gcmc using full_energy option</I> 
-
-<DD>Fix gcmc has automatically turned on the full_energy option since it
+too far away.</dd>
+<dt><em>Dihedral problem</em></dt>
+<dd>Conformation of the 4 listed dihedral atoms is extreme; you may want
+to check your simulation geometry.</dd>
+<dt><em>Dihedral problem: %d %ld %d %d %d %d</em></dt>
+<dd>Conformation of the 4 listed dihedral atoms is extreme; you may want
+to check your simulation geometry.</dd>
+<dt><em>Dihedral style in data file differs from currently defined dihedral style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Dump dcd/xtc timestamp may be wrong with fix dt/reset</em></dt>
+<dd>If the fix changes the timestep, the dump dcd file will not
+reflect the change.</dd>
+<dt><em>Estimated error in splitting of dispersion coeffs is %g</em></dt>
+<dd>Error is greater than 0.0001 percent.</dd>
+<dt><em>Ewald/disp Newton solver failed, using old method to estimate g_ewald</em></dt>
+<dd>Self-explanatory. Choosing a different cutoff value may help.</dd>
+<dt><em>FENE bond too long</em></dt>
+<dd>A FENE bond has stretched dangerously far.  It&#8217;s interaction strength
+will be truncated to attempt to prevent the bond from blowing up.</dd>
+<dt><em>FENE bond too long: %ld %d %d %g</em></dt>
+<dd>A FENE bond has stretched dangerously far.  It&#8217;s interaction strength
+will be truncated to attempt to prevent the bond from blowing up.</dd>
+<dt><em>FENE bond too long: %ld %g</em></dt>
+<dd>A FENE bond has stretched dangerously far.  It&#8217;s interaction strength
+will be truncated to attempt to prevent the bond from blowing up.</dd>
+<dt><em>Fix SRD walls overlap but fix srd overlap not set</em></dt>
+<dd>You likely want to set this in your input script.</dd>
+<dt><em>Fix bond/swap will ignore defined angles</em></dt>
+<dd>See the doc page for fix bond/swap for more info on this
+restriction.</dd>
+<dt><em>Fix evaporate may delete atom with non-zero molecule ID</em></dt>
+<dd>This is probably an error, since you should not delete only one atom
+of a molecule.</dd>
+<dt><em>Fix gcmc using full_energy option</em></dt>
+<dd>Fix gcmc has automatically turned on the full_energy option since it
 is required for systems like the one specified by the user. User input
 included one or more of the following: kspace, triclinic, a hybrid
-pair style, an eam pair style, or no "single" function for the pair
-style. 
-
-<DT><I>Fix move does not update angular momentum</I> 
-
-<DD>Atoms store this quantity, but fix move does not (yet) update it. 
-
-<DT><I>Fix move does not update quaternions</I> 
-
-<DD>Atoms store this quantity, but fix move does not (yet) update it. 
-
-<DT><I>Fix qeq CG convergence failed (%g) after %d iterations at %ld step</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix qeq has non-zero lower Taper radius cutoff</I> 
-
-<DD>Absolute value must be <= 0.01. 
-
-<DT><I>Fix qeq has very low Taper radius cutoff</I> 
-
-<DD>Value should typically be >= 5.0. 
-
-<DT><I>Fix qeq/dynamic tolerance may be too small for damped dynamics</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Fix rattle should come after all other integration fixes</I> 
-
-<DD>This fix is designed to work after all other integration fixes change
+pair style, an eam pair style, or no &#8220;single&#8221; function for the pair
+style.</dd>
+<dt><em>Fix move does not update angular momentum</em></dt>
+<dd>Atoms store this quantity, but fix move does not (yet) update it.</dd>
+<dt><em>Fix move does not update quaternions</em></dt>
+<dd>Atoms store this quantity, but fix move does not (yet) update it.</dd>
+<dt><em>Fix qeq CG convergence failed (%g) after %d iterations at %ld step</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix qeq has non-zero lower Taper radius cutoff</em></dt>
+<dd>Absolute value must be &lt;= 0.01.</dd>
+<dt><em>Fix qeq has very low Taper radius cutoff</em></dt>
+<dd>Value should typically be &gt;= 5.0.</dd>
+<dt><em>Fix qeq/dynamic tolerance may be too small for damped dynamics</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Fix rattle should come after all other integration fixes</em></dt>
+<dd>This fix is designed to work after all other integration fixes change
 atom positions.  Thus it should be the last integration fix specified.
 If not, it will not satisfy the desired constraints as well as it
-otherwise would. 
-
-<DT><I>Fix recenter should come after all other integration fixes</I> 
-
-<DD>Other fixes may change the position of the center-of-mass, so
-fix recenter should come last. 
-
-<DT><I>Fix srd SRD moves may trigger frequent reneighboring</I> 
-
-<DD>This is because the SRD particles may move long distances. 
-
-<DT><I>Fix srd grid size > 1/4 of big particle diameter</I> 
-
-<DD>This may cause accuracy problems. 
-
-<DT><I>Fix srd particle moved outside valid domain</I> 
-
-<DD>This may indicate a problem with your simulation parameters. 
-
-<DT><I>Fix srd particles may move > big particle diameter</I> 
-
-<DD>This may cause accuracy problems. 
-
-<DT><I>Fix srd viscosity < 0.0 due to low SRD density</I> 
-
-<DD>This may cause accuracy problems. 
-
-<DT><I>Fix thermal/conductivity comes before fix ave/spatial</I> 
-
-<DD>The order of these 2 fixes in your input script is such that fix
+otherwise would.</dd>
+<dt><em>Fix recenter should come after all other integration fixes</em></dt>
+<dd>Other fixes may change the position of the center-of-mass, so
+fix recenter should come last.</dd>
+<dt><em>Fix srd SRD moves may trigger frequent reneighboring</em></dt>
+<dd>This is because the SRD particles may move long distances.</dd>
+<dt><em>Fix srd grid size &gt; 1/4 of big particle diameter</em></dt>
+<dd>This may cause accuracy problems.</dd>
+<dt><em>Fix srd particle moved outside valid domain</em></dt>
+<dd>This may indicate a problem with your simulation parameters.</dd>
+<dt><em>Fix srd particles may move &gt; big particle diameter</em></dt>
+<dd>This may cause accuracy problems.</dd>
+<dt><em>Fix srd viscosity &lt; 0.0 due to low SRD density</em></dt>
+<dd>This may cause accuracy problems.</dd>
+<dt><em>Fix thermal/conductivity comes before fix ave/spatial</em></dt>
+<dd>The order of these 2 fixes in your input script is such that fix
 thermal/conductivity comes first.  If you are using fix ave/spatial to
 measure the temperature profile induced by fix viscosity, then this
 may cause a glitch in the profile since you are averaging immediately
 after swaps have occurred.  Flipping the order of the 2 fixes
-typically helps. 
-
-<DT><I>Fix viscosity comes before fix ave/spatial</I> 
-
-<DD>The order of these 2 fixes in your input script is such that
+typically helps.</dd>
+<dt><em>Fix viscosity comes before fix ave/spatial</em></dt>
+<dd>The order of these 2 fixes in your input script is such that
 fix viscosity comes first.  If you are using fix ave/spatial
 to measure the velocity profile induced by fix viscosity, then
 this may cause a glitch in the profile since you are averaging
 immediately after swaps have occurred.  Flipping the order
-of the 2 fixes typically helps. 
-
-<DT><I>Fixes cannot send data in Kokkos communication, switching to classic communication</I> 
-
-<DD>This is current restriction with Kokkos. 
-
-<DT><I>For better accuracy use 'pair_modify table 0'</I> 
-
-<DD>The user-specified force accuracy cannot be achieved unless the table
-feature is disabled by using 'pair_modify table 0'. 
-
-<DT><I>Geometric mixing assumed for 1/r^6 coefficients</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Group for fix_modify temp != fix group</I> 
-
-<DD>The fix_modify command is specifying a temperature computation that
+of the 2 fixes typically helps.</dd>
+<dt><em>Fixes cannot send data in Kokkos communication, switching to classic communication</em></dt>
+<dd>This is current restriction with Kokkos.</dd>
+<dt><em>For better accuracy use &#8216;pair_modify table 0&#8217;</em></dt>
+<dd>The user-specified force accuracy cannot be achieved unless the table
+feature is disabled by using &#8216;pair_modify table 0&#8217;.</dd>
+<dt><em>Geometric mixing assumed for 1/r^6 coefficients</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Group for fix_modify temp != fix group</em></dt>
+<dd>The fix_modify command is specifying a temperature computation that
 computes a temperature on a different group of atoms than the fix
-itself operates on.  This is probably not what you want to do. 
-
-<DT><I>H matrix size has been exceeded: m_fill=%d H.m=%d\n</I> 
-
-<DD>This is the size of the matrix. 
-
-<DT><I>Improper atoms missing at step %ld</I> 
-
-<DD>One or more of 4 atoms needed to compute a particular improper are
+itself operates on.  This is probably not what you want to do.</dd>
+<dt><em>H matrix size has been exceeded: m_fill=%d H.m=%dn</em></dt>
+<dd>This is the size of the matrix.</dd>
+<dt><em>Improper atoms missing at step %ld</em></dt>
+<dd>One or more of 4 atoms needed to compute a particular improper are
 missing on this processor.  Typically this is because the pairwise
 cutoff is set too short or the improper has blown apart and an atom is
-too far away. 
-
-<DT><I>Improper problem: %d %ld %d %d %d %d</I> 
-
-<DD>Conformation of the 4 listed improper atoms is extreme; you may want
-to check your simulation geometry. 
-
-<DT><I>Improper style in data file differs from currently defined improper style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Inconsistent image flags</I> 
-
-<DD>The image flags for a pair on bonded atoms appear to be inconsistent.
+too far away.</dd>
+<dt><em>Improper problem: %d %ld %d %d %d %d</em></dt>
+<dd>Conformation of the 4 listed improper atoms is extreme; you may want
+to check your simulation geometry.</dd>
+<dt><em>Improper style in data file differs from currently defined improper style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Inconsistent image flags</em></dt>
+<dd>The image flags for a pair on bonded atoms appear to be inconsistent.
 Inconsistent means that when the coordinates of the two atoms are
 unwrapped using the image flags, the two atoms are far apart.
 Specifically they are further apart than half a periodic box length.
@@ -10636,533 +5986,393 @@ flags for the 2 atoms in a bond that straddles a periodic boundary.
 They should be different by 1 in that case.  This is a warning because
 inconsistent image flags will not cause problems for dynamics or most
 LAMMPS simulations.  However they can cause problems when such atoms
-are used with the fix rigid or replicate commands. 
-
-<DT><I>KIM Model does not provide `energy'; Potential energy will be zero</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>KIM Model does not provide `forces'; Forces will be zero</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>KIM Model does not provide `particleEnergy'; energy per atom will be zero</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>KIM Model does not provide `particleVirial'; virial per atom will be zero</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Kspace_modify slab param < 2.0 may cause unphysical behavior</I> 
-
-<DD>The kspace_modify slab parameter should be larger to insure periodic
-grids padded with empty space do not overlap. 
-
-<DT><I>Less insertions than requested</I> 
-
-<DD>The fix pour command was unsuccessful at finding open space
-for as many particles as it tried to insert. 
-
-<DT><I>Library error in lammps_gather_atoms</I> 
-
-<DD>This library function cannot be used if atom IDs are not defined
-or are not consecutively numbered. 
-
-<DT><I>Library error in lammps_scatter_atoms</I> 
-
-<DD>This library function cannot be used if atom IDs are not defined or
+are used with the fix rigid or replicate commands.</dd>
+<dt><em>KIM Model does not provide `energy&#8217;; Potential energy will be zero</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>KIM Model does not provide `forces&#8217;; Forces will be zero</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>KIM Model does not provide `particleEnergy&#8217;; energy per atom will be zero</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>KIM Model does not provide `particleVirial&#8217;; virial per atom will be zero</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Kspace_modify slab param &lt; 2.0 may cause unphysical behavior</em></dt>
+<dd>The kspace_modify slab parameter should be larger to insure periodic
+grids padded with empty space do not overlap.</dd>
+<dt><em>Less insertions than requested</em></dt>
+<dd>The fix pour command was unsuccessful at finding open space
+for as many particles as it tried to insert.</dd>
+<dt><em>Library error in lammps_gather_atoms</em></dt>
+<dd>This library function cannot be used if atom IDs are not defined
+or are not consecutively numbered.</dd>
+<dt><em>Library error in lammps_scatter_atoms</em></dt>
+<dd>This library function cannot be used if atom IDs are not defined or
 are not consecutively numbered, or if no atom map is defined.  See the
-atom_modify command for details about atom maps. 
-
-<DT><I>Lost atoms via change_box: original %ld current %ld</I> 
-
-<DD>The command options you have used caused atoms to be lost. 
-
-<DT><I>Lost atoms via displace_atoms: original %ld current %ld</I> 
-
-<DD>The command options you have used caused atoms to be lost. 
-
-<DT><I>Lost atoms: original %ld current %ld</I> 
-
-<DD>Lost atoms are checked for each time thermo output is done.  See the
+atom_modify command for details about atom maps.</dd>
+<dt><em>Lost atoms via change_box: original %ld current %ld</em></dt>
+<dd>The command options you have used caused atoms to be lost.</dd>
+<dt><em>Lost atoms via displace_atoms: original %ld current %ld</em></dt>
+<dd>The command options you have used caused atoms to be lost.</dd>
+<dt><em>Lost atoms: original %ld current %ld</em></dt>
+<dd>Lost atoms are checked for each time thermo output is done.  See the
 thermo_modify lost command for options.  Lost atoms usually indicate
 bad dynamics, e.g. atoms have been blown far out of the simulation
-box, or moved futher than one processor's sub-domain away before
-reneighboring. 
-
-<DT><I>MSM mesh too small, increasing to 2 points in each direction</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Mismatch between velocity and compute groups</I> 
-
-<DD>The temperature computation used by the velocity command will not be
-on the same group of atoms that velocities are being set for. 
-
-<DT><I>Mixing forced for lj coefficients</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Molecule attributes do not match system attributes</I> 
-
-<DD>An attribute is specified (e.g. diameter, charge) that is
-not defined for the specified atom style. 
-
-<DT><I>Molecule has bond topology but no special bond settings</I> 
-
-<DD>This means the bonded atoms will not be excluded in pair-wise
-interactions. 
-
-<DT><I>Molecule template for create_atoms has multiple molecules</I> 
-
-<DD>The create_atoms command will only create molecules of a single type,
-i.e. the first molecule in the template. 
-
-<DT><I>Molecule template for fix gcmc has multiple molecules</I> 
-
-<DD>The fix gcmc command will only create molecules of a single type,
-i.e. the first molecule in the template. 
-
-<DT><I>Molecule template for fix shake has multiple molecules</I> 
-
-<DD>The fix shake command will only recoginze molecules of a single
-type, i.e. the first molecule in the template. 
-
-<DT><I>More than one compute centro/atom</I> 
-
-<DD>It is not efficient to use compute centro/atom more than once. 
-
-<DT><I>More than one compute cluster/atom</I> 
-
-<DD>It is not efficient to use compute cluster/atom  more than once. 
-
-<DT><I>More than one compute cna/atom defined</I> 
-
-<DD>It is not efficient to use compute cna/atom  more than once. 
-
-<DT><I>More than one compute contact/atom</I> 
-
-<DD>It is not efficient to use compute contact/atom more than once. 
-
-<DT><I>More than one compute coord/atom</I> 
-
-<DD>It is not efficient to use compute coord/atom more than once. 
-
-<DT><I>More than one compute damage/atom</I> 
-
-<DD>It is not efficient to use compute ke/atom more than once. 
-
-<DT><I>More than one compute dilatation/atom</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>More than one compute erotate/sphere/atom</I> 
-
-<DD>It is not efficient to use compute erorate/sphere/atom more than once. 
-
-<DT><I>More than one compute ke/atom</I> 
-
-<DD>It is not efficient to use compute ke/atom more than once. 
-
-<DT><I>More than one compute plasticity/atom</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>More than one compute sna/atom</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>More than one compute snad/atom</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>More than one compute snav/atom</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>More than one fix poems</I> 
-
-<DD>It is not efficient to use fix poems more than once. 
-
-<DT><I>More than one fix rigid</I> 
-
-<DD>It is not efficient to use fix rigid more than once. 
-
-<DT><I>Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies</I> 
-
-<DD>This is because excluding specific pair interactions also excludes
+box, or moved futher than one processor&#8217;s sub-domain away before
+reneighboring.</dd>
+<dt><em>MSM mesh too small, increasing to 2 points in each direction</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Mismatch between velocity and compute groups</em></dt>
+<dd>The temperature computation used by the velocity command will not be
+on the same group of atoms that velocities are being set for.</dd>
+<dt><em>Mixing forced for lj coefficients</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Molecule attributes do not match system attributes</em></dt>
+<dd>An attribute is specified (e.g. diameter, charge) that is
+not defined for the specified atom style.</dd>
+<dt><em>Molecule has bond topology but no special bond settings</em></dt>
+<dd>This means the bonded atoms will not be excluded in pair-wise
+interactions.</dd>
+<dt><em>Molecule template for create_atoms has multiple molecules</em></dt>
+<dd>The create_atoms command will only create molecules of a single type,
+i.e. the first molecule in the template.</dd>
+<dt><em>Molecule template for fix gcmc has multiple molecules</em></dt>
+<dd>The fix gcmc command will only create molecules of a single type,
+i.e. the first molecule in the template.</dd>
+<dt><em>Molecule template for fix shake has multiple molecules</em></dt>
+<dd>The fix shake command will only recoginze molecules of a single
+type, i.e. the first molecule in the template.</dd>
+<dt><em>More than one compute centro/atom</em></dt>
+<dd>It is not efficient to use compute centro/atom more than once.</dd>
+<dt><em>More than one compute cluster/atom</em></dt>
+<dd>It is not efficient to use compute cluster/atom  more than once.</dd>
+<dt><em>More than one compute cna/atom defined</em></dt>
+<dd>It is not efficient to use compute cna/atom  more than once.</dd>
+<dt><em>More than one compute contact/atom</em></dt>
+<dd>It is not efficient to use compute contact/atom more than once.</dd>
+<dt><em>More than one compute coord/atom</em></dt>
+<dd>It is not efficient to use compute coord/atom more than once.</dd>
+<dt><em>More than one compute damage/atom</em></dt>
+<dd>It is not efficient to use compute ke/atom more than once.</dd>
+<dt><em>More than one compute dilatation/atom</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>More than one compute erotate/sphere/atom</em></dt>
+<dd>It is not efficient to use compute erorate/sphere/atom more than once.</dd>
+<dt><em>More than one compute ke/atom</em></dt>
+<dd>It is not efficient to use compute ke/atom more than once.</dd>
+<dt><em>More than one compute plasticity/atom</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>More than one compute sna/atom</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>More than one compute snad/atom</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>More than one compute snav/atom</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>More than one fix poems</em></dt>
+<dd>It is not efficient to use fix poems more than once.</dd>
+<dt><em>More than one fix rigid</em></dt>
+<dd>It is not efficient to use fix rigid more than once.</dd>
+<dt><em>Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies</em></dt>
+<dd>This is because excluding specific pair interactions also excludes
 them from long-range interactions which may not be the desired effect.
 The special_bonds command handles this consistently by insuring
 excluded (or weighted) 1-2, 1-3, 1-4 interactions are treated
 consistently by both the short-range pair style and the long-range
 solver.  This is not done for exclusions of charged atom pairs via the
-neigh_modify exclude command. 
-
-<DT><I>New thermo_style command, previous thermo_modify settings will be lost</I> 
-
-<DD>If a thermo_style command is used after a thermo_modify command, the
+neigh_modify exclude command.</dd>
+<dt><em>New thermo_style command, previous thermo_modify settings will be lost</em></dt>
+<dd>If a thermo_style command is used after a thermo_modify command, the
 settings changed by the thermo_modify command will be reset to their
 default values.  This is because the thermo_modify commmand acts on
 the currently defined thermo style, and a thermo_style command creates
-a new style. 
-
-<DT><I>No Kspace calculation with verlet/split</I> 
-
-<DD>The 2nd partition performs a kspace calculation so the kspace_style
-command must be used. 
-
-<DT><I>No automatic unit conversion to XTC file format conventions possible for units lj</I> 
-
-<DD>This means no scaling will be performed. 
-
-<DT><I>No fixes defined, atoms won't move</I> 
-
-<DD>If you are not using a fix like nve, nvt, npt then atom velocities and
-coordinates will not be updated during timestepping. 
-
-<DT><I>No joints between rigid bodies, use fix rigid instead</I> 
-
-<DD>The bodies defined by fix poems are not connected by joints.  POEMS
+a new style.</dd>
+<dt><em>No Kspace calculation with verlet/split</em></dt>
+<dd>The 2nd partition performs a kspace calculation so the kspace_style
+command must be used.</dd>
+<dt><em>No automatic unit conversion to XTC file format conventions possible for units lj</em></dt>
+<dd>This means no scaling will be performed.</dd>
+<dt><em>No fixes defined, atoms won&#8217;t move</em></dt>
+<dd>If you are not using a fix like nve, nvt, npt then atom velocities and
+coordinates will not be updated during timestepping.</dd>
+<dt><em>No joints between rigid bodies, use fix rigid instead</em></dt>
+<dd>The bodies defined by fix poems are not connected by joints.  POEMS
 will integrate the body motion, but it would be more efficient to use
-fix rigid. 
-
-<DT><I>Not using real units with pair reax</I> 
-
-<DD>This is most likely an error, unless you have created your own ReaxFF
-parameter file in a different set of units. 
-
-<DT><I>Number of MSM mesh points changed to be a multiple of 2</I> 
-
-<DD>MSM requires that the number of grid points in each direction be a multiple
+fix rigid.</dd>
+<dt><em>Not using real units with pair reax</em></dt>
+<dd>This is most likely an error, unless you have created your own ReaxFF
+parameter file in a different set of units.</dd>
+<dt><em>Number of MSM mesh points changed to be a multiple of 2</em></dt>
+<dd>MSM requires that the number of grid points in each direction be a multiple
 of two and the number of grid points in one or more directions have been
-adjusted to meet this requirement. 
-
-<DT><I>OMP_NUM_THREADS environment is not set.</I> 
-
-<DD>This environment variable must be set appropriately to use the
-USER-OMP pacakge. 
-
-<DT><I>One or more atoms are time integrated more than once</I> 
-
-<DD>This is probably an error since you typically do not want to
+adjusted to meet this requirement.</dd>
+<dt><em>OMP_NUM_THREADS environment is not set.</em></dt>
+<dd>This environment variable must be set appropriately to use the
+USER-OMP pacakge.</dd>
+<dt><em>One or more atoms are time integrated more than once</em></dt>
+<dd>This is probably an error since you typically do not want to
 advance the positions or velocities of an atom more than once
-per timestep. 
-
-<DT><I>One or more chunks do not contain all atoms in molecule</I> 
-
-<DD>This may not be what you intended. 
-
-<DT><I>One or more dynamic groups may not be updated at correct point in timestep</I> 
-
-<DD>If there are other fixes that act immediately after the intitial stage
+per timestep.</dd>
+<dt><em>One or more chunks do not contain all atoms in molecule</em></dt>
+<dd>This may not be what you intended.</dd>
+<dt><em>One or more dynamic groups may not be updated at correct point in timestep</em></dt>
+<dd>If there are other fixes that act immediately after the intitial stage
 of time integration within a timestep (i.e. after atoms move), then
 the command that sets up the dynamic group should appear after those
 fixes.  This will insure that dynamic group assignements are made
-after all atoms have moved. 
-
-<DT><I>One or more respa levels compute no forces</I> 
-
-<DD>This is computationally inefficient. 
-
-<DT><I>Pair COMB charge %.10f with force %.10f hit max barrier</I> 
-
-<DD>Something is possibly wrong with your model. 
-
-<DT><I>Pair COMB charge %.10f with force %.10f hit min barrier</I> 
-
-<DD>Something is possibly wrong with your model. 
-
-<DT><I>Pair brownian needs newton pair on for momentum conservation</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair dpd needs newton pair on for momentum conservation</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Pair dsmc: num_of_collisions > number_of_A</I> 
-
-<DD>Collision model in DSMC is breaking down. 
-
-<DT><I>Pair dsmc: num_of_collisions > number_of_B</I> 
-
-<DD>Collision model in DSMC is breaking down. 
-
-<DT><I>Pair style in data file differs from currently defined pair style</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Particle deposition was unsuccessful</I> 
-
-<DD>The fix deposit command was not able to insert as many atoms as
+after all atoms have moved.</dd>
+<dt><em>One or more respa levels compute no forces</em></dt>
+<dd>This is computationally inefficient.</dd>
+<dt><em>Pair COMB charge %.10f with force %.10f hit max barrier</em></dt>
+<dd>Something is possibly wrong with your model.</dd>
+<dt><em>Pair COMB charge %.10f with force %.10f hit min barrier</em></dt>
+<dd>Something is possibly wrong with your model.</dd>
+<dt><em>Pair brownian needs newton pair on for momentum conservation</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair dpd needs newton pair on for momentum conservation</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Pair dsmc: num_of_collisions &gt; number_of_A</em></dt>
+<dd>Collision model in DSMC is breaking down.</dd>
+<dt><em>Pair dsmc: num_of_collisions &gt; number_of_B</em></dt>
+<dd>Collision model in DSMC is breaking down.</dd>
+<dt><em>Pair style in data file differs from currently defined pair style</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Particle deposition was unsuccessful</em></dt>
+<dd>The fix deposit command was not able to insert as many atoms as
 needed.  The requested volume fraction may be too high, or other atoms
-may be in the insertion region. 
-
-<DT><I>Proc sub-domain size < neighbor skin, could lead to lost atoms</I> 
-
-<DD>The decomposition of the physical domain (likely due to load
-balancing) has led to a processor's sub-domain being smaller than the
+may be in the insertion region.</dd>
+<dt><em>Proc sub-domain size &lt; neighbor skin, could lead to lost atoms</em></dt>
+<dd>The decomposition of the physical domain (likely due to load
+balancing) has led to a processor&#8217;s sub-domain being smaller than the
 neighbor skin in one or more dimensions.  Since reneighboring is
 triggered by atoms moving the skin distance, this may lead to lost
-atoms, if an atom moves all the way across a neighboring processor's
-sub-domain before reneighboring is triggered. 
-
-<DT><I>Reducing PPPM order b/c stencil extends beyond nearest neighbor processor</I> 
-
-<DD>This may lead to a larger grid than desired.  See the kspace_modify overlap
-command to prevent changing of the PPPM order. 
-
-<DT><I>Reducing PPPMDisp Coulomb order b/c stencil extends beyond neighbor processor</I> 
-
-<DD>This may lead to a larger grid than desired.  See the kspace_modify overlap
-command to prevent changing of the PPPM order. 
-
-<DT><I>Reducing PPPMDisp dispersion order b/c stencil extends beyond neighbor processor</I> 
-
-<DD>This may lead to a larger grid than desired.  See the kspace_modify overlap
-command to prevent changing of the PPPM order. 
-
-<DT><I>Replacing a fix, but new group != old group</I> 
-
-<DD>The ID and style of a fix match for a fix you are changing with a fix
+atoms, if an atom moves all the way across a neighboring processor&#8217;s
+sub-domain before reneighboring is triggered.</dd>
+<dt><em>Reducing PPPM order b/c stencil extends beyond nearest neighbor processor</em></dt>
+<dd>This may lead to a larger grid than desired.  See the kspace_modify overlap
+command to prevent changing of the PPPM order.</dd>
+<dt><em>Reducing PPPMDisp Coulomb order b/c stencil extends beyond neighbor processor</em></dt>
+<dd>This may lead to a larger grid than desired.  See the kspace_modify overlap
+command to prevent changing of the PPPM order.</dd>
+<dt><em>Reducing PPPMDisp dispersion order b/c stencil extends beyond neighbor processor</em></dt>
+<dd>This may lead to a larger grid than desired.  See the kspace_modify overlap
+command to prevent changing of the PPPM order.</dd>
+<dt><em>Replacing a fix, but new group != old group</em></dt>
+<dd>The ID and style of a fix match for a fix you are changing with a fix
 command, but the new group you are specifying does not match the old
-group. 
-
-<DT><I>Replicating in a non-periodic dimension</I> 
-
-<DD>The parameters for a replicate command will cause a non-periodic
-dimension to be replicated; this may cause unwanted behavior. 
-
-<DT><I>Resetting reneighboring criteria during PRD</I> 
-
-<DD>A PRD simulation requires that neigh_modify settings be delay = 0,
+group.</dd>
+<dt><em>Replicating in a non-periodic dimension</em></dt>
+<dd>The parameters for a replicate command will cause a non-periodic
+dimension to be replicated; this may cause unwanted behavior.</dd>
+<dt><em>Resetting reneighboring criteria during PRD</em></dt>
+<dd>A PRD simulation requires that neigh_modify settings be delay = 0,
 every = 1, check = yes.  Since these settings were not in place,
 LAMMPS changed them and will restore them to their original values
-after the PRD simulation. 
-
-<DT><I>Resetting reneighboring criteria during TAD</I> 
-
-<DD>A TAD simulation requires that neigh_modify settings be delay = 0,
+after the PRD simulation.</dd>
+<dt><em>Resetting reneighboring criteria during TAD</em></dt>
+<dd>A TAD simulation requires that neigh_modify settings be delay = 0,
 every = 1, check = yes.  Since these settings were not in place,
 LAMMPS changed them and will restore them to their original values
-after the PRD simulation. 
-
-<DT><I>Resetting reneighboring criteria during minimization</I> 
-
-<DD>Minimization requires that neigh_modify settings be delay = 0, every =
+after the PRD simulation.</dd>
+<dt><em>Resetting reneighboring criteria during minimization</em></dt>
+<dd>Minimization requires that neigh_modify settings be delay = 0, every =
 1, check = yes.  Since these settings were not in place, LAMMPS
 changed them and will restore them to their original values after the
-minimization. 
-
-<DT><I>Restart file used different # of processors</I> 
-
-<DD>The restart file was written out by a LAMMPS simulation running on a
+minimization.</dd>
+<dt><em>Restart file used different # of processors</em></dt>
+<dd>The restart file was written out by a LAMMPS simulation running on a
 different number of processors.  Due to round-off, the trajectories of
 your restarted simulation may diverge a little more quickly than if
-you ran on the same # of processors. 
-
-<DT><I>Restart file used different 3d processor grid</I> 
-
-<DD>The restart file was written out by a LAMMPS simulation running on a
+you ran on the same # of processors.</dd>
+<dt><em>Restart file used different 3d processor grid</em></dt>
+<dd>The restart file was written out by a LAMMPS simulation running on a
 different 3d grid of processors.  Due to round-off, the trajectories
 of your restarted simulation may diverge a little more quickly than if
-you ran on the same # of processors. 
-
-<DT><I>Restart file used different boundary settings, using restart file values</I> 
-
-<DD>Your input script cannot change these restart file settings. 
-
-<DT><I>Restart file used different newton bond setting, using restart file value</I> 
-
-<DD>The restart file value will override the setting in the input script. 
-
-<DT><I>Restart file used different newton pair setting, using input script value</I> 
-
-<DD>The input script value will override the setting in the restart file. 
-
-<DT><I>Restrain problem: %d %ld %d %d %d %d</I> 
-
-<DD>Conformation of the 4 listed dihedral atoms is extreme; you may want
-to check your simulation geometry. 
-
-<DT><I>Running PRD with only one replica</I> 
-
-<DD>This is allowed, but you will get no parallel speed-up. 
-
-<DT><I>SRD bin shifting turned on due to small lamda</I> 
-
-<DD>This is done to try to preserve accuracy. 
-
-<DT><I>SRD bin size for fix srd differs from user request</I> 
-
-<DD>Fix SRD had to adjust the bin size to fit the simulation box.  See the
-cubic keyword if you want this message to be an error vs warning. 
-
-<DT><I>SRD bins for fix srd are not cubic enough</I> 
-
-<DD>The bin shape is not within tolerance of cubic.  See the cubic
-keyword if you want this message to be an error vs warning. 
-
-<DT><I>SRD particle %d started inside big particle %d on step %ld bounce %d</I> 
-
-<DD>See the inside keyword if you want this message to be an error vs
-warning. 
-
-<DT><I>SRD particle %d started inside wall %d on step %ld bounce %d</I> 
-
-<DD>See the inside keyword if you want this message to be an error vs
-warning. 
-
-<DT><I>Shake determinant < 0.0</I> 
-
-<DD>The determinant of the quadratic equation being solved for a single
+you ran on the same # of processors.</dd>
+<dt><em>Restart file used different boundary settings, using restart file values</em></dt>
+<dd>Your input script cannot change these restart file settings.</dd>
+<dt><em>Restart file used different newton bond setting, using restart file value</em></dt>
+<dd>The restart file value will override the setting in the input script.</dd>
+<dt><em>Restart file used different newton pair setting, using input script value</em></dt>
+<dd>The input script value will override the setting in the restart file.</dd>
+<dt><em>Restrain problem: %d %ld %d %d %d %d</em></dt>
+<dd>Conformation of the 4 listed dihedral atoms is extreme; you may want
+to check your simulation geometry.</dd>
+<dt><em>Running PRD with only one replica</em></dt>
+<dd>This is allowed, but you will get no parallel speed-up.</dd>
+<dt><em>SRD bin shifting turned on due to small lamda</em></dt>
+<dd>This is done to try to preserve accuracy.</dd>
+<dt><em>SRD bin size for fix srd differs from user request</em></dt>
+<dd>Fix SRD had to adjust the bin size to fit the simulation box.  See the
+cubic keyword if you want this message to be an error vs warning.</dd>
+<dt><em>SRD bins for fix srd are not cubic enough</em></dt>
+<dd>The bin shape is not within tolerance of cubic.  See the cubic
+keyword if you want this message to be an error vs warning.</dd>
+<dt><em>SRD particle %d started inside big particle %d on step %ld bounce %d</em></dt>
+<dd>See the inside keyword if you want this message to be an error vs
+warning.</dd>
+<dt><em>SRD particle %d started inside wall %d on step %ld bounce %d</em></dt>
+<dd>See the inside keyword if you want this message to be an error vs
+warning.</dd>
+<dt><em>Shake determinant &lt; 0.0</em></dt>
+<dd>The determinant of the quadratic equation being solved for a single
 cluster specified by the fix shake command is numerically suspect.  LAMMPS
-will set it to 0.0 and continue. 
-
-<DT><I>Should not allow rigid bodies to bounce off relecting walls</I> 
-
-<DD>LAMMPS allows this, but their dynamics are not computed correctly. 
-
-<DT><I>Should not use fix nve/limit with fix shake</I> 
-
-<DD>This will lead to invalid constraint forces in the SHAKE computation. 
-
-<DT><I>Simulations might be very slow because of large number of structure factors</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Slab correction not needed for MSM</I> 
-
-<DD>Slab correction is intended to be used with Ewald or PPPM and is not needed by MSM. 
-
-<DT><I>System is not charge neutral, net charge = %g</I> 
-
-<DD>The total charge on all atoms on the system is not 0.0, which
-is not valid for the long-range Coulombic solvers. 
-
-<DT><I>Table inner cutoff >= outer cutoff</I> 
-
-<DD>You specified an inner cutoff for a Coulombic table that is longer
-than the global cutoff.  Probably not what you wanted. 
-
-<DT><I>Temperature for MSST is not for group all</I> 
-
-<DD>User-assigned temperature to MSST fix does not compute temperature for
+will set it to 0.0 and continue.</dd>
+<dt><em>Should not allow rigid bodies to bounce off relecting walls</em></dt>
+<dd>LAMMPS allows this, but their dynamics are not computed correctly.</dd>
+<dt><em>Should not use fix nve/limit with fix shake</em></dt>
+<dd>This will lead to invalid constraint forces in the SHAKE computation.</dd>
+<dt><em>Simulations might be very slow because of large number of structure factors</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Slab correction not needed for MSM</em></dt>
+<dd>Slab correction is intended to be used with Ewald or PPPM and is not needed by MSM.</dd>
+<dt><em>System is not charge neutral, net charge = %g</em></dt>
+<dd>The total charge on all atoms on the system is not 0.0, which
+is not valid for the long-range Coulombic solvers.</dd>
+<dt><em>Table inner cutoff &gt;= outer cutoff</em></dt>
+<dd>You specified an inner cutoff for a Coulombic table that is longer
+than the global cutoff.  Probably not what you wanted.</dd>
+<dt><em>Temperature for MSST is not for group all</em></dt>
+<dd>User-assigned temperature to MSST fix does not compute temperature for
 all atoms.  Since MSST computes a global pressure, the kinetic energy
 contribution from the temperature is assumed to also be for all atoms.
-Thus the pressure used by MSST could be inaccurate. 
-
-<DT><I>Temperature for NPT is not for group all</I> 
-
-<DD>User-assigned temperature to NPT fix does not compute temperature for
+Thus the pressure used by MSST could be inaccurate.</dd>
+<dt><em>Temperature for NPT is not for group all</em></dt>
+<dd>User-assigned temperature to NPT fix does not compute temperature for
 all atoms.  Since NPT computes a global pressure, the kinetic energy
 contribution from the temperature is assumed to also be for all atoms.
-Thus the pressure used by NPT could be inaccurate. 
-
-<DT><I>Temperature for fix modify is not for group all</I> 
-
-<DD>The temperature compute is being used with a pressure calculation
-which does operate on group all, so this may be inconsistent. 
-
-<DT><I>Temperature for thermo pressure is not for group all</I> 
-
-<DD>User-assigned temperature to thermo via the thermo_modify command does
+Thus the pressure used by NPT could be inaccurate.</dd>
+<dt><em>Temperature for fix modify is not for group all</em></dt>
+<dd>The temperature compute is being used with a pressure calculation
+which does operate on group all, so this may be inconsistent.</dd>
+<dt><em>Temperature for thermo pressure is not for group all</em></dt>
+<dd>User-assigned temperature to thermo via the thermo_modify command does
 not compute temperature for all atoms.  Since thermo computes a global
 pressure, the kinetic energy contribution from the temperature is
 assumed to also be for all atoms.  Thus the pressure printed by thermo
-could be inaccurate. 
-
-<DT><I>The fix ave/spatial command has been replaced by the more flexible fix ave/chunk and compute chunk/atom commands -- fix ave/spatial will be removed in the summer of 2015</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>The minimizer does not re-orient dipoles when using fix efield</I> 
-
-<DD>This means that only the atom coordinates will be minimized,
-not the orientation of the dipoles. 
-
-<DT><I>Too many common neighbors in CNA %d times</I> 
-
-<DD>More than the maximum # of neighbors was found multiple times.  This
-was unexpected. 
-
-<DT><I>Too many inner timesteps in fix ttm</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Too many neighbors in CNA for %d atoms</I> 
-
-<DD>More than the maximum # of neighbors was found multiple times.  This
-was unexpected. 
-
-<DT><I>Triclinic box skew is large</I> 
-
-<DD>The displacement in a skewed direction is normally required to be less
+could be inaccurate.</dd>
+<dt><em>The fix ave/spatial command has been replaced by the more flexible fix ave/chunk and compute chunk/atom commands &#8211; fix ave/spatial will be removed in the summer of 2015</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>The minimizer does not re-orient dipoles when using fix efield</em></dt>
+<dd>This means that only the atom coordinates will be minimized,
+not the orientation of the dipoles.</dd>
+<dt><em>Too many common neighbors in CNA %d times</em></dt>
+<dd>More than the maximum # of neighbors was found multiple times.  This
+was unexpected.</dd>
+<dt><em>Too many inner timesteps in fix ttm</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Too many neighbors in CNA for %d atoms</em></dt>
+<dd>More than the maximum # of neighbors was found multiple times.  This
+was unexpected.</dd>
+<dt><em>Triclinic box skew is large</em></dt>
+<dd>The displacement in a skewed direction is normally required to be less
 than half the box length in that dimension.  E.g. the xy tilt must be
 between -half and +half of the x box length.  You have relaxed the
 constraint using the box tilt command, but the warning means that a
-LAMMPS simulation may be inefficient as a result. 
-
-<DT><I>Use special bonds = 0,1,1 with bond style fene</I> 
-
-<DD>Most FENE models need this setting for the special_bonds command. 
-
-<DT><I>Use special bonds = 0,1,1 with bond style fene/expand</I> 
-
-<DD>Most FENE models need this setting for the special_bonds command. 
-
-<DT><I>Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions</I> 
-
-<DD>This is likely not what you want to do.  The exclusion settings will
+LAMMPS simulation may be inefficient as a result.</dd>
+<dt><em>Use special bonds = 0,1,1 with bond style fene</em></dt>
+<dd>Most FENE models need this setting for the special_bonds command.</dd>
+<dt><em>Use special bonds = 0,1,1 with bond style fene/expand</em></dt>
+<dd>Most FENE models need this setting for the special_bonds command.</dd>
+<dt><em>Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions</em></dt>
+<dd>This is likely not what you want to do.  The exclusion settings will
 eliminate neighbors in the neighbor list, which the manybody potential
-needs to calculated its terms correctly. 
-
-<DT><I>Using compute temp/deform with inconsistent fix deform remap option</I> 
-
-<DD>Fix nvt/sllod assumes deforming atoms have a velocity profile provided
-by "remap v" or "remap none" as a fix deform option. 
-
-<DT><I>Using compute temp/deform with no fix deform defined</I> 
-
-<DD>This is probably an error, since it makes little sense to use
-compute temp/deform in this case. 
-
-<DT><I>Using fix srd with box deformation but no SRD thermostat</I> 
-
-<DD>The deformation will heat the SRD particles so this can
-be dangerous. 
-
-<DT><I>Using kspace solver on system with no charge</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Using largest cut-off for lj/long/dipole/long long long</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Using largest cutoff for buck/long/coul/long</I> 
-
-<DD>Self-exlanatory. 
-
-<DT><I>Using largest cutoff for lj/long/coul/long</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Using largest cutoff for pair_style lj/long/tip4p/long</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Using package gpu without any pair style defined</I> 
-
-<DD>Self-explanatory. 
-
-<DT><I>Using pair tail corrections with nonperiodic system</I> 
-
-<DD>This is probably a bogus thing to do, since tail corrections are
+needs to calculated its terms correctly.</dd>
+<dt><em>Using compute temp/deform with inconsistent fix deform remap option</em></dt>
+<dd>Fix nvt/sllod assumes deforming atoms have a velocity profile provided
+by &#8220;remap v&#8221; or &#8220;remap none&#8221; as a fix deform option.</dd>
+<dt><em>Using compute temp/deform with no fix deform defined</em></dt>
+<dd>This is probably an error, since it makes little sense to use
+compute temp/deform in this case.</dd>
+<dt><em>Using fix srd with box deformation but no SRD thermostat</em></dt>
+<dd>The deformation will heat the SRD particles so this can
+be dangerous.</dd>
+<dt><em>Using kspace solver on system with no charge</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Using largest cut-off for lj/long/dipole/long long long</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Using largest cutoff for buck/long/coul/long</em></dt>
+<dd>Self-exlanatory.</dd>
+<dt><em>Using largest cutoff for lj/long/coul/long</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Using largest cutoff for pair_style lj/long/tip4p/long</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Using package gpu without any pair style defined</em></dt>
+<dd>Self-explanatory.</dd>
+<dt><em>Using pair tail corrections with nonperiodic system</em></dt>
+<dd>This is probably a bogus thing to do, since tail corrections are
 computed by integrating the density of a periodic system out to
-infinity. 
+infinity.</dd>
+</dl>
+</div>
+</div>
 
 
-</DL>
-</HTML>
+           </div>
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+<li class="toctree-l1 current"><a class="current reference internal" href="">7. Example problems</a></li>
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-<H3>7. Example problems 
-</H3>
-<P>The LAMMPS distribution includes an examples sub-directory with
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+           <div itemprop="articleBody">
+            
+  <div class="section" id="example-problems">
+<h1>7. Example problems<a class="headerlink" href="#example-problems" title="Permalink to this headline">¶</a></h1>
+<p>The LAMMPS distribution includes an examples sub-directory with
 several sample problems.  Each problem is in a sub-directory of its
 own.  Most are 2d models so that they run quickly, requiring at most a
 couple of minutes to run on a desktop machine.  Each problem has an
@@ -20,107 +146,252 @@ input script (in.*) and produces a log file (log.*) and dump file
 coordinates as additional input.  A few sample log file outputs on
 different machines and different numbers of processors are included in
 the directories to compare your answers to.  E.g. a log file like
-log.crack.foo.P means it ran on P processors of machine "foo".
-</P>
-<P>For examples that use input data files, many of them were produced by
-<A HREF = "http://pizza.sandia.gov">Pizza.py</A> or setup tools described in the
-<A HREF = "Section_tools.html">Additional Tools</A> section of the LAMMPS
-documentation and provided with the LAMMPS distribution.
-</P>
-<P>If you uncomment the <A HREF = "dump.html">dump</A> command in the input script, a
+log.crack.foo.P means it ran on P processors of machine &#8220;foo&#8221;.</p>
+<p>For examples that use input data files, many of them were produced by
+<a class="reference external" href="http://pizza.sandia.gov">Pizza.py</a> or setup tools described in the
+<a class="reference internal" href="Section_tools.html"><em>Additional Tools</em></a> section of the LAMMPS
+documentation and provided with the LAMMPS distribution.</p>
+<p>If you uncomment the <a class="reference internal" href="dump.html"><em>dump</em></a> command in the input script, a
 text dump file will be produced, which can be animated by various
-<A HREF = "http://lammps.sandia.gov/viz.html">visualization programs</A>.  It can
-also be animated using the xmovie tool described in the <A HREF = "Section_tools.html">Additional
-Tools</A> section of the LAMMPS documentation.
-</P>
-<P>If you uncomment the <A HREF = "dump.html">dump image</A> command in the input
+<a class="reference external" href="http://lammps.sandia.gov/viz.html">visualization programs</a>.  It can
+also be animated using the xmovie tool described in the <a class="reference internal" href="Section_tools.html"><em>Additional Tools</em></a> section of the LAMMPS documentation.</p>
+<p>If you uncomment the <a class="reference internal" href="dump.html"><em>dump image</em></a> command in the input
 script, and assuming you have built LAMMPS with a JPG library, JPG
 snapshot images will be produced when the simulation runs.  They can
 be quickly post-processed into a movie using commands described on the
-<A HREF = "dump_image.html">dump image</A> doc page.
-</P>
-<P>Animations of many of these examples can be viewed on the Movies
-section of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>.
-</P>
-<P>These are the sample problems in the examples sub-directories:
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD >balance</TD><TD >  dynamic load balancing, 2d system</TD></TR>
-<TR><TD >body</TD><TD >     body particles, 2d system</TD></TR>
-<TR><TD >colloid</TD><TD >  big colloid particles in a small particle solvent, 2d system</TD></TR>
-<TR><TD >comb</TD><TD >	  models using the COMB potential</TD></TR>
-<TR><TD >crack</TD><TD >	  crack propagation in a 2d solid</TD></TR>
-<TR><TD >cuda</TD><TD >     use of the USER-CUDA package for GPU acceleration</TD></TR>
-<TR><TD >dipole</TD><TD >   point dipolar particles, 2d system</TD></TR>
-<TR><TD >dreiding</TD><TD > methanol via Dreiding FF</TD></TR>
-<TR><TD >eim</TD><TD >      NaCl using the EIM potential</TD></TR>
-<TR><TD >ellipse</TD><TD >  ellipsoidal particles in spherical solvent, 2d system</TD></TR>
-<TR><TD >flow</TD><TD >	  Couette and Poiseuille flow in a 2d channel</TD></TR>
-<TR><TD >friction</TD><TD > frictional contact of spherical asperities between 2d surfaces</TD></TR>
-<TR><TD >gpu</TD><TD >      use of the GPU package for GPU acceleration</TD></TR>
-<TR><TD >hugoniostat</TD><TD > Hugoniostat shock dynamics</TD></TR>
-<TR><TD >indent</TD><TD >	  spherical indenter into a 2d solid</TD></TR>
-<TR><TD >intel</TD><TD >    use of the USER-INTEL package for CPU or Intel(R) Xeon Phi(TM) coprocessor</TD></TR>
-<TR><TD >kim</TD><TD >      use of potentials in Knowledge Base for Interatomic Models (KIM)</TD></TR>
-<TR><TD >line</TD><TD >     line segment particles in 2d rigid bodies</TD></TR>
-<TR><TD >meam</TD><TD >	  MEAM test for SiC and shear (same as shear examples)</TD></TR>
-<TR><TD >melt</TD><TD >	  rapid melt of 3d LJ system</TD></TR>
-<TR><TD >micelle</TD><TD >  self-assembly of small lipid-like molecules into 2d bilayers</TD></TR>
-<TR><TD >min</TD><TD >	  energy minimization of 2d LJ melt</TD></TR>
-<TR><TD >msst</TD><TD >	  MSST shock dynamics</TD></TR>
-<TR><TD >nb3b</TD><TD >     use of nonbonded 3-body harmonic pair style</TD></TR>
-<TR><TD >neb</TD><TD >	  nudged elastic band (NEB) calculation for barrier finding</TD></TR>
-<TR><TD >nemd</TD><TD >	  non-equilibrium MD of 2d sheared system</TD></TR>
-<TR><TD >obstacle</TD><TD > flow around two voids in a 2d channel</TD></TR>
-<TR><TD >peptide</TD><TD >  dynamics of a small solvated peptide chain (5-mer)</TD></TR>
-<TR><TD >peri</TD><TD >	  Peridynamic model of cylinder impacted by indenter</TD></TR>
-<TR><TD >pour</TD><TD >     pouring of granular particles into a 3d box, then chute flow</TD></TR>
-<TR><TD >prd</TD><TD >      parallel replica dynamics of vacancy diffusion in bulk Si</TD></TR>
-<TR><TD >qeq</TD><TD >      use of the QEQ pacakge for charge equilibration</TD></TR>
-<TR><TD >reax</TD><TD >     RDX and TATB models using the ReaxFF</TD></TR>
-<TR><TD >rigid</TD><TD >    rigid bodies modeled as independent or coupled</TD></TR>
-<TR><TD >shear</TD><TD >    sideways shear applied to 2d solid, with and without a void</TD></TR>
-<TR><TD >snap</TD><TD >     NVE dynamics for BCC tantalum crystal using SNAP potential</TD></TR>
-<TR><TD >srd</TD><TD >      stochastic rotation dynamics (SRD) particles as solvent</TD></TR>
-<TR><TD >tad</TD><TD >      temperature-accelerated dynamics of vacancy diffusion in bulk Si</TD></TR>
-<TR><TD >tri</TD><TD >      triangular particles in rigid bodies 
-</TD></TR></TABLE></DIV>
-
-<P>Here is how you might run and visualize one of the sample problems:
-</P>
-<PRE>cd indent
+<a class="reference internal" href="dump_image.html"><em>dump image</em></a> doc page.</p>
+<p>Animations of many of these examples can be viewed on the Movies
+section of the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a>.</p>
+<p>These are the sample problems in the examples sub-directories:</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="15%" />
+<col width="85%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>balance</td>
+<td>dynamic load balancing, 2d system</td>
+</tr>
+<tr class="row-even"><td>body</td>
+<td>body particles, 2d system</td>
+</tr>
+<tr class="row-odd"><td>colloid</td>
+<td>big colloid particles in a small particle solvent, 2d system</td>
+</tr>
+<tr class="row-even"><td>comb</td>
+<td>models using the COMB potential</td>
+</tr>
+<tr class="row-odd"><td>crack</td>
+<td>crack propagation in a 2d solid</td>
+</tr>
+<tr class="row-even"><td>cuda</td>
+<td>use of the USER-CUDA package for GPU acceleration</td>
+</tr>
+<tr class="row-odd"><td>dipole</td>
+<td>point dipolar particles, 2d system</td>
+</tr>
+<tr class="row-even"><td>dreiding</td>
+<td>methanol via Dreiding FF</td>
+</tr>
+<tr class="row-odd"><td>eim</td>
+<td>NaCl using the EIM potential</td>
+</tr>
+<tr class="row-even"><td>ellipse</td>
+<td>ellipsoidal particles in spherical solvent, 2d system</td>
+</tr>
+<tr class="row-odd"><td>flow</td>
+<td>Couette and Poiseuille flow in a 2d channel</td>
+</tr>
+<tr class="row-even"><td>friction</td>
+<td>frictional contact of spherical asperities between 2d surfaces</td>
+</tr>
+<tr class="row-odd"><td>gpu</td>
+<td>use of the GPU package for GPU acceleration</td>
+</tr>
+<tr class="row-even"><td>hugoniostat</td>
+<td>Hugoniostat shock dynamics</td>
+</tr>
+<tr class="row-odd"><td>indent</td>
+<td>spherical indenter into a 2d solid</td>
+</tr>
+<tr class="row-even"><td>intel</td>
+<td>use of the USER-INTEL package for CPU or Intel(R) Xeon Phi(TM) coprocessor</td>
+</tr>
+<tr class="row-odd"><td>kim</td>
+<td>use of potentials in Knowledge Base for Interatomic Models (KIM)</td>
+</tr>
+<tr class="row-even"><td>line</td>
+<td>line segment particles in 2d rigid bodies</td>
+</tr>
+<tr class="row-odd"><td>meam</td>
+<td>MEAM test for SiC and shear (same as shear examples)</td>
+</tr>
+<tr class="row-even"><td>melt</td>
+<td>rapid melt of 3d LJ system</td>
+</tr>
+<tr class="row-odd"><td>micelle</td>
+<td>self-assembly of small lipid-like molecules into 2d bilayers</td>
+</tr>
+<tr class="row-even"><td>min</td>
+<td>energy minimization of 2d LJ melt</td>
+</tr>
+<tr class="row-odd"><td>msst</td>
+<td>MSST shock dynamics</td>
+</tr>
+<tr class="row-even"><td>nb3b</td>
+<td>use of nonbonded 3-body harmonic pair style</td>
+</tr>
+<tr class="row-odd"><td>neb</td>
+<td>nudged elastic band (NEB) calculation for barrier finding</td>
+</tr>
+<tr class="row-even"><td>nemd</td>
+<td>non-equilibrium MD of 2d sheared system</td>
+</tr>
+<tr class="row-odd"><td>obstacle</td>
+<td>flow around two voids in a 2d channel</td>
+</tr>
+<tr class="row-even"><td>peptide</td>
+<td>dynamics of a small solvated peptide chain (5-mer)</td>
+</tr>
+<tr class="row-odd"><td>peri</td>
+<td>Peridynamic model of cylinder impacted by indenter</td>
+</tr>
+<tr class="row-even"><td>pour</td>
+<td>pouring of granular particles into a 3d box, then chute flow</td>
+</tr>
+<tr class="row-odd"><td>prd</td>
+<td>parallel replica dynamics of vacancy diffusion in bulk Si</td>
+</tr>
+<tr class="row-even"><td>qeq</td>
+<td>use of the QEQ pacakge for charge equilibration</td>
+</tr>
+<tr class="row-odd"><td>reax</td>
+<td>RDX and TATB models using the ReaxFF</td>
+</tr>
+<tr class="row-even"><td>rigid</td>
+<td>rigid bodies modeled as independent or coupled</td>
+</tr>
+<tr class="row-odd"><td>shear</td>
+<td>sideways shear applied to 2d solid, with and without a void</td>
+</tr>
+<tr class="row-even"><td>snap</td>
+<td>NVE dynamics for BCC tantalum crystal using SNAP potential</td>
+</tr>
+<tr class="row-odd"><td>srd</td>
+<td>stochastic rotation dynamics (SRD) particles as solvent</td>
+</tr>
+<tr class="row-even"><td>tad</td>
+<td>temperature-accelerated dynamics of vacancy diffusion in bulk Si</td>
+</tr>
+<tr class="row-odd"><td>tri</td>
+<td>triangular particles in rigid bodies</td>
+</tr>
+</tbody>
+</table>
+<p>Here is how you might run and visualize one of the sample problems:</p>
+<div class="highlight-python"><div class="highlight"><pre>cd indent
 cp ../../src/lmp_linux .           # copy LAMMPS executable to this dir
-lmp_linux < in.indent              # run the problem 
-</PRE>
-<P>Running the simulation produces the files <I>dump.indent</I> and
-<I>log.lammps</I>.  You can visualize the dump file as follows:
-</P>
-<PRE>../../tools/xmovie/xmovie -scale dump.indent 
-</PRE>
-<P>If you uncomment the <A HREF = "dump_image.html">dump image</A> line(s) in the input
+lmp_linux &lt; in.indent              # run the problem
+</pre></div>
+</div>
+<p>Running the simulation produces the files <em>dump.indent</em> and
+<em>log.lammps</em>.  You can visualize the dump file as follows:</p>
+<div class="highlight-python"><div class="highlight"><pre>../../tools/xmovie/xmovie -scale dump.indent
+</pre></div>
+</div>
+<p>If you uncomment the <a class="reference internal" href="dump_image.html"><em>dump image</em></a> line(s) in the input
 script a series of JPG images will be produced by the run.  These can
 be viewed individually or turned into a movie or animated by tools
 like ImageMagick or QuickTime or various Windows-based tools.  See the
-<A HREF = "dump_image.html">dump image</A> doc page for more details.  E.g. this
+<a class="reference internal" href="dump_image.html"><em>dump image</em></a> doc page for more details.  E.g. this
 Imagemagick command would create a GIF file suitable for viewing in a
-browser.
-</P>
-<PRE>% convert -loop 1 *.jpg foo.gif 
-</PRE>
-<HR>
-
-<P>There is also a COUPLE directory with examples of how to use LAMMPS as
+browser.</p>
+<div class="highlight-python"><div class="highlight"><pre>% convert -loop 1 *.jpg foo.gif
+</pre></div>
+</div>
+<hr class="docutils" />
+<p>There is also a COUPLE directory with examples of how to use LAMMPS as
 a library, either by itself or in tandem with another code or library.
-See the COUPLE/README file to get started.
-</P>
-<P>There is also an ELASTIC directory with an example script for
+See the COUPLE/README file to get started.</p>
+<p>There is also an ELASTIC directory with an example script for
 computing elastic constants, using a zero temperature Si example.  See
-the in.elastic file for more info.
-</P>
-<P>There is also a USER directory which contains subdirectories of
+the in.elastic file for more info.</p>
+<p>There is also a USER directory which contains subdirectories of
 user-provided examples for user packages.  See the README files in
 those directories for more info.  See the
-<A HREF = "Section_start.html">Section_start.html</A> file for more info about user
-packages.
-</P>
-</HTML>
+<a class="reference internal" href="Section_start.html"><em>Section_start.html</em></a> file for more info about user
+packages.</p>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+    <div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
+      
+        <a href="Section_perf.html" class="btn btn-neutral float-right" title="8. Performance &amp; scalability" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1 current"><a class="current reference internal" href="">13. Future and history</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="#coming-attractions">13.1. Coming attractions</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#past-versions">13.2. Past versions</a></li>
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-<H3>13. Future and history 
-</H3>
-<P>This section lists features we plan to add to LAMMPS, features of
+      
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+            
+  <div class="section" id="future-and-history">
+<h1>13. Future and history<a class="headerlink" href="#future-and-history" title="Permalink to this headline">¶</a></h1>
+<p>This section lists features we plan to add to LAMMPS, features of
 previous versions of LAMMPS, and features of other parallel molecular
-dynamics codes our group has distributed.
-</P>
-13.1 <A HREF = "#hist_1">Coming attractions</A><BR>
-13.2 <A HREF = "#hist_2">Past versions</A> <BR>
-
-<HR>
-
-<HR>
-
-<H4><A NAME = "hist_1"></A>13.1 Coming attractions 
-</H4>
-<P>The <A HREF = "http://lammps.sandia.gov/future.html">Wish list link</A> on the
+dynamics codes our group has distributed.</p>
+<div class="line-block">
+<div class="line">13.1 <a class="reference internal" href="#hist-1"><span>Coming attractions</span></a></div>
+<div class="line">13.2 <a class="reference internal" href="#hist-2"><span>Past versions</span></a></div>
+<div class="line"><br /></div>
+</div>
+<div class="section" id="coming-attractions">
+<span id="hist-1"></span><h2>13.1. Coming attractions<a class="headerlink" href="#coming-attractions" title="Permalink to this headline">¶</a></h2>
+<p>The <a class="reference external" href="http://lammps.sandia.gov/future.html">Wish list link</a> on the
 LAMMPS WWW page gives a list of features we are hoping to add to
 LAMMPS in the future, including contact names of individuals you can
 email if you are interested in contributing to the developement or
-would be a future user of that feature.
-</P>
-<P>You can also send <A HREF = "http://lammps.sandia.gov/authors.html">email to the
-developers</A> if you want to add
-your wish to the list.
-</P>
-<HR>
-
-<H4><A NAME = "hist_2"></A>13.2 Past versions 
-</H4>
-<P>LAMMPS development began in the mid 1990s under a cooperative research
-& development agreement (CRADA) between two DOE labs (Sandia and LLNL)
+would be a future user of that feature.</p>
+<p>You can also send <a class="reference external" href="http://lammps.sandia.gov/authors.html">email to the developers</a> if you want to add
+your wish to the list.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="past-versions">
+<span id="hist-2"></span><h2>13.2. Past versions<a class="headerlink" href="#past-versions" title="Permalink to this headline">¶</a></h2>
+<p>LAMMPS development began in the mid 1990s under a cooperative research
+&amp; development agreement (CRADA) between two DOE labs (Sandia and LLNL)
 and 3 companies (Cray, Bristol Myers Squibb, and Dupont). The goal was
 to develop a large-scale parallel classical MD code; the coding effort
-was led by Steve Plimpton at Sandia.
-</P>
-<P>After the CRADA ended, a final F77 version, LAMMPS 99, was
+was led by Steve Plimpton at Sandia.</p>
+<p>After the CRADA ended, a final F77 version, LAMMPS 99, was
 released. As development of LAMMPS continued at Sandia, its memory
 management was converted to F90; a final F90 version was released as
-LAMMPS 2001.
-</P>
-<P>The current LAMMPS is a rewrite in C++ and was first publicly released
+LAMMPS 2001.</p>
+<p>The current LAMMPS is a rewrite in C++ and was first publicly released
 as an open source code in 2004. It includes many new features beyond
 those in LAMMPS 99 or 2001. It also includes features from older
 parallel MD codes written at Sandia, namely ParaDyn, Warp, and
-GranFlow (see below).
-</P>
-<P>In late 2006 we began merging new capabilities into LAMMPS that were
+GranFlow (see below).</p>
+<p>In late 2006 we began merging new capabilities into LAMMPS that were
 developed by Aidan Thompson at Sandia for his MD code GRASP, which has
 a parallel framework similar to LAMMPS. Most notably, these have
 included many-body potentials - Stillinger-Weber, Tersoff, ReaxFF -
-and the associated charge-equilibration routines needed for ReaxFF.
-</P>
-<P>The <A HREF = "http://lammps.sandia.gov/history.html">History link</A> on the 
+and the associated charge-equilibration routines needed for ReaxFF.</p>
+<p>The <a class="reference external" href="http://lammps.sandia.gov/history.html">History link</a> on the
 LAMMPS WWW page gives a timeline of features added to the
-C++ open-source version of LAMMPS over the last several years.
-</P>
-<P>These older codes are available for download from the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW
-site</A>, except for Warp & GranFlow which were primarily used
-internally.  A brief listing of their features is given here.
-</P>
-<P>LAMMPS 2001
-</P>
-<UL><LI>    F90 + MPI
-<LI>    dynamic memory
-<LI>    spatial-decomposition parallelism
-<LI>    NVE, NVT, NPT, NPH, rRESPA integrators
-<LI>    LJ and Coulombic pairwise force fields
-<LI>    all-atom, united-atom, bead-spring polymer force fields
-<LI>    CHARMM-compatible force fields
-<LI>    class 2 force fields
-<LI>    3d/2d Ewald & PPPM
-<LI>    various force and temperature constraints
-<LI>    SHAKE
-<LI>    Hessian-free truncated-Newton minimizer
-<LI>    user-defined diagnostics 
-</UL>
-<P>LAMMPS 99
-</P>
-<UL><LI>    F77 + MPI
-<LI>    static memory allocation
-<LI>    spatial-decomposition parallelism
-<LI>    most of the LAMMPS 2001 features with a few exceptions
-<LI>    no 2d Ewald & PPPM
-<LI>    molecular force fields are missing a few CHARMM terms
-<LI>    no SHAKE 
-</UL>
-<P>Warp
-</P>
-<UL><LI>    F90 + MPI
-<LI>    spatial-decomposition parallelism
-<LI>    embedded atom method (EAM) metal potentials + LJ
-<LI>    lattice and grain-boundary atom creation
-<LI>    NVE, NVT integrators
-<LI>    boundary conditions for applying shear stresses
-<LI>    temperature controls for actively sheared systems
-<LI>    per-atom energy and centro-symmetry computation and output 
-</UL>
-<P>ParaDyn
-</P>
-<UL><LI>    F77 + MPI
-<LI>    atom- and force-decomposition parallelism
-<LI>    embedded atom method (EAM) metal potentials
-<LI>    lattice atom creation
-<LI>    NVE, NVT, NPT integrators
-<LI>    all serial DYNAMO features for controls and constraints 
-</UL>
-<P>GranFlow
-</P>
-<UL><LI>    F90 + MPI
-<LI>    spatial-decomposition parallelism
-<LI>    frictional granular potentials
-<LI>    NVE integrator
-<LI>    boundary conditions for granular flow and packing and walls
-<LI>    particle insertion 
-</UL>
-</HTML>
+C++ open-source version of LAMMPS over the last several years.</p>
+<p>These older codes are available for download from the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW site</a>, except for Warp &amp; GranFlow which were primarily used
+internally.  A brief listing of their features is given here.</p>
+<p>LAMMPS 2001</p>
+<ul class="simple">
+<li>F90 + MPI</li>
+<li>dynamic memory</li>
+<li>spatial-decomposition parallelism</li>
+<li>NVE, NVT, NPT, NPH, rRESPA integrators</li>
+<li>LJ and Coulombic pairwise force fields</li>
+<li>all-atom, united-atom, bead-spring polymer force fields</li>
+<li>CHARMM-compatible force fields</li>
+<li>class 2 force fields</li>
+<li>3d/2d Ewald &amp; PPPM</li>
+<li>various force and temperature constraints</li>
+<li>SHAKE</li>
+<li>Hessian-free truncated-Newton minimizer</li>
+<li>user-defined diagnostics</li>
+</ul>
+<p>LAMMPS 99</p>
+<ul class="simple">
+<li>F77 + MPI</li>
+<li>static memory allocation</li>
+<li>spatial-decomposition parallelism</li>
+<li>most of the LAMMPS 2001 features with a few exceptions</li>
+<li>no 2d Ewald &amp; PPPM</li>
+<li>molecular force fields are missing a few CHARMM terms</li>
+<li>no SHAKE</li>
+</ul>
+<p>Warp</p>
+<ul class="simple">
+<li>F90 + MPI</li>
+<li>spatial-decomposition parallelism</li>
+<li>embedded atom method (EAM) metal potentials + LJ</li>
+<li>lattice and grain-boundary atom creation</li>
+<li>NVE, NVT integrators</li>
+<li>boundary conditions for applying shear stresses</li>
+<li>temperature controls for actively sheared systems</li>
+<li>per-atom energy and centro-symmetry computation and output</li>
+</ul>
+<p>ParaDyn</p>
+<ul class="simple">
+<li>F77 + MPI</li>
+<li>atom- and force-decomposition parallelism</li>
+<li>embedded atom method (EAM) metal potentials</li>
+<li>lattice atom creation</li>
+<li>NVE, NVT, NPT integrators</li>
+<li>all serial DYNAMO features for controls and constraints</li>
+</ul>
+<p>GranFlow</p>
+<ul class="simple">
+<li>F90 + MPI</li>
+<li>spatial-decomposition parallelism</li>
+<li>frictional granular potentials</li>
+<li>NVE integrator</li>
+<li>boundary conditions for granular flow and packing and walls</li>
+<li>particle insertion</li>
+</ul>
+</div>
+</div>
+
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+          
+          
+              <ul class="current">
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1 current"><a class="current reference internal" href="">6. How-to discussions</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="#restarting-a-simulation">6.1. Restarting a simulation</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#d-simulations">6.2. 2d simulations</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#charmm-amber-and-dreiding-force-fields">6.3. CHARMM, AMBER, and DREIDING force fields</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#running-multiple-simulations-from-one-input-script">6.4. Running multiple simulations from one input script</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#multi-replica-simulations">6.5. Multi-replica simulations</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#granular-models">6.6. Granular models</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#tip3p-water-model">6.7. TIP3P water model</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#tip4p-water-model">6.8. TIP4P water model</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#spc-water-model">6.9. SPC water model</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#coupling-lammps-to-other-codes">6.10. Coupling LAMMPS to other codes</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#visualizing-lammps-snapshots">6.11. Visualizing LAMMPS snapshots</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#triclinic-non-orthogonal-simulation-boxes">6.12. Triclinic (non-orthogonal) simulation boxes</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#nemd-simulations">6.13. NEMD simulations</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#finite-size-spherical-and-aspherical-particles">6.14. Finite-size spherical and aspherical particles</a><ul>
+<li class="toctree-l3"><a class="reference internal" href="#atom-styles">6.14.1. Atom styles</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#pair-potentials">6.14.2. Pair potentials</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#time-integration">6.14.3. Time integration</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#computes-thermodynamics-and-dump-output">6.14.4. Computes, thermodynamics, and dump output</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#rigid-bodies-composed-of-finite-size-particles">6.14.5. Rigid bodies composed of finite-size particles</a></li>
+</ul>
+</li>
+<li class="toctree-l2"><a class="reference internal" href="#output-from-lammps-thermo-dumps-computes-fixes-variables">6.15. Output from LAMMPS (thermo, dumps, computes, fixes, variables)</a><ul>
+<li class="toctree-l3"><a class="reference internal" href="#global-per-atom-local-data">6.15.1. Global/per-atom/local data</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#scalar-vector-array-data">6.15.2. Scalar/vector/array data</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#thermodynamic-output">6.15.3. Thermodynamic output</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#dump-file-output">6.15.4. Dump file output</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#fixes-that-write-output-files">6.15.5. Fixes that write output files</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#computes-that-process-output-quantities">6.15.6. Computes that process output quantities</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#fixes-that-process-output-quantities">6.15.7. Fixes that process output quantities</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#computes-that-generate-values-to-output">6.15.8. Computes that generate values to output</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#fixes-that-generate-values-to-output">6.15.9. Fixes that generate values to output</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#variables-that-generate-values-to-output">6.15.10. Variables that generate values to output</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#summary-table-of-output-options-and-data-flow-between-commands">6.15.11. Summary table of output options and data flow between commands</a></li>
+</ul>
+</li>
+<li class="toctree-l2"><a class="reference internal" href="#thermostatting-barostatting-and-computing-temperature">6.16. Thermostatting, barostatting, and computing temperature</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#walls">6.17. Walls</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#elastic-constants">6.18. Elastic constants</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#library-interface-to-lammps">6.19. Library interface to LAMMPS</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#calculating-thermal-conductivity">6.20. Calculating thermal conductivity</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#calculating-viscosity">6.21. Calculating viscosity</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#calculating-a-diffusion-coefficient">6.22. Calculating a diffusion coefficient</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#using-chunks-to-calculate-system-properties">6.23. Using chunks to calculate system properties</a><ul>
+<li class="toctree-l3"><a class="reference internal" href="#compute-chunk-atom-command">6.23.1. Compute chunk/atom command:</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#fix-ave-chunk-command">6.23.2. Fix ave/chunk command:</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#compute-chunk-commands">6.23.3. Compute */chunk commands:</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#example-calculations-with-chunks">6.23.4. Example calculations with chunks</a></li>
+</ul>
+</li>
+<li class="toctree-l2"><a class="reference internal" href="#setting-parameters-for-the-kspace-style-pppm-disp-command">6.24. Setting parameters for the <code class="docutils literal"><span class="pre">kspace_style</span> <span class="pre">pppm/disp</span></code> command</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#polarizable-models">6.25. Polarizable models</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#adiabatic-core-shell-model">6.26. Adiabatic core/shell model</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#drude-induced-dipoles">6.27. Drude induced dipoles</a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>6. How-to discussions 
-</H3>
-<P>This section describes how to perform common tasks using LAMMPS.
-</P>
-6.1 <A HREF = "#howto_1">Restarting a simulation</A><BR>
-6.2 <A HREF = "#howto_2">2d simulations</A><BR>
-6.3 <A HREF = "#howto_3">CHARMM, AMBER, and DREIDING force fields</A><BR>
-6.4 <A HREF = "#howto_4">Running multiple simulations from one input script</A><BR>
-6.5 <A HREF = "#howto_5">Multi-replica simulations</A><BR>
-6.6 <A HREF = "#howto_6">Granular models</A><BR>
-6.7 <A HREF = "#howto_7">TIP3P water model</A><BR>
-6.8 <A HREF = "#howto_8">TIP4P water model</A><BR>
-6.9 <A HREF = "#howto_9">SPC water model</A><BR>
-6.10 <A HREF = "#howto_10">Coupling LAMMPS to other codes</A><BR>
-6.11 <A HREF = "#howto_11">Visualizing LAMMPS snapshots</A><BR>
-6.12 <A HREF = "#howto_12">Triclinic (non-orthogonal) simulation boxes</A><BR>
-6.13 <A HREF = "#howto_13">NEMD simulations</A><BR>
-6.14 <A HREF = "#howto_14">Finite-size spherical and aspherical particles</A><BR>
-6.15 <A HREF = "#howto_15">Output from LAMMPS (thermo, dumps, computes, fixes, variables)</A><BR>
-6.16 <A HREF = "#howto_16">Thermostatting, barostatting and computing temperature</A><BR>
-6.17 <A HREF = "#howto_17">Walls</A><BR>
-6.18 <A HREF = "#howto_18">Elastic constants</A><BR>
-6.19 <A HREF = "#howto_19">Library interface to LAMMPS</A><BR>
-6.20 <A HREF = "#howto_20">Calculating thermal conductivity</A><BR>
-6.21 <A HREF = "#howto_21">Calculating viscosity</A><BR>
-6.22 <A HREF = "#howto_22">Calculating a diffusion coefficient</A><BR>
-6.23 <A HREF = "#howto_23">Using chunks to calculate system properties</A><BR>
-6.24 <A HREF = "#howto_24">Setting parameters for the kspace_style pppm/disp command</A><BR>
-6.25 <A HREF = "#howto_25">Polarizable models</A><BR>
-6.26 <A HREF = "#howto_26">Adiabatic core/shell model</A><BR>
-6.27 <A HREF = "#howto_27">Drude induced dipoles</A> <BR>
-
-<P>The example input scripts included in the LAMMPS distribution and
-highlighted in <A HREF = "Section_example.html">Section_example</A> also show how to
-setup and run various kinds of simulations.
-</P>
-<HR>
-
-<HR>
-
-<A NAME = "howto_1"></A><H4>6.1 Restarting a simulation 
-</H4>
-<P>There are 3 ways to continue a long LAMMPS simulation.  Multiple
-<A HREF = "run.html">run</A> commands can be used in the same input script.  Each
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>6. How-to discussions</li>
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+        
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+      
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+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="how-to-discussions">
+<h1>6. How-to discussions<a class="headerlink" href="#how-to-discussions" title="Permalink to this headline">¶</a></h1>
+<p>This section describes how to perform common tasks using LAMMPS.</p>
+<div class="line-block">
+<div class="line">6.1 <a class="reference internal" href="#howto-1"><span>Restarting a simulation</span></a></div>
+<div class="line">6.2 <a class="reference internal" href="#howto-2"><span>2d simulations</span></a></div>
+<div class="line">6.3 <a class="reference internal" href="#howto-3"><span>CHARMM, AMBER, and DREIDING force fields</span></a></div>
+<div class="line">6.4 <a class="reference internal" href="#howto-4"><span>Running multiple simulations from one input script</span></a></div>
+<div class="line">6.5 <a class="reference internal" href="#howto-5"><span>Multi-replica simulations</span></a></div>
+<div class="line">6.6 <a class="reference internal" href="#howto-6"><span>Granular models</span></a></div>
+<div class="line">6.7 <a class="reference internal" href="#howto-7"><span>TIP3P water model</span></a></div>
+<div class="line">6.8 <a class="reference internal" href="#howto-8"><span>TIP4P water model</span></a></div>
+<div class="line">6.9 <a class="reference internal" href="#howto-9"><span>SPC water model</span></a></div>
+<div class="line">6.10 <a class="reference internal" href="#howto-10"><span>Coupling LAMMPS to other codes</span></a></div>
+<div class="line">6.11 <a class="reference internal" href="#howto-11"><span>Visualizing LAMMPS snapshots</span></a></div>
+<div class="line">6.12 <a class="reference internal" href="#howto-12"><span>Triclinic (non-orthogonal) simulation boxes</span></a></div>
+<div class="line">6.13 <a class="reference internal" href="#howto-13"><span>NEMD simulations</span></a></div>
+<div class="line">6.14 <a class="reference internal" href="#howto-14"><span>Finite-size spherical and aspherical particles</span></a></div>
+<div class="line">6.15 <a class="reference internal" href="#howto-15"><span>Output from LAMMPS (thermo, dumps, computes, fixes, variables)</span></a></div>
+<div class="line">6.16 <a class="reference internal" href="#howto-16"><span>Thermostatting, barostatting and computing temperature</span></a></div>
+<div class="line">6.17 <a class="reference internal" href="#howto-17"><span>Walls</span></a></div>
+<div class="line">6.18 <a class="reference internal" href="#howto-18"><span>Elastic constants</span></a></div>
+<div class="line">6.19 <a class="reference internal" href="#howto-19"><span>Library interface to LAMMPS</span></a></div>
+<div class="line">6.20 <a class="reference internal" href="#howto-20"><span>Calculating thermal conductivity</span></a></div>
+<div class="line">6.21 <a class="reference internal" href="#howto-21"><span>Calculating viscosity</span></a></div>
+<div class="line">6.22 <a class="reference internal" href="#howto-22"><span>Calculating a diffusion coefficient</span></a></div>
+<div class="line">6.23 <a class="reference internal" href="#howto-23"><span>Using chunks to calculate system properties</span></a></div>
+<div class="line">6.24 <a class="reference internal" href="#howto-24"><span>Setting parameters for the kspace_style pppm/disp command</span></a></div>
+<div class="line">6.25 <a class="reference internal" href="#howto-25"><span>Polarizable models</span></a></div>
+<div class="line">6.26 <a class="reference internal" href="#howto-26"><span>Adiabatic core/shell model</span></a></div>
+<div class="line">6.27 <a class="reference internal" href="#howto-27"><span>Drude induced dipoles</span></a></div>
+<div class="line"><br /></div>
+</div>
+<p>The example input scripts included in the LAMMPS distribution and
+highlighted in <a class="reference internal" href="Section_example.html"><em>Section_example</em></a> also show how to
+setup and run various kinds of simulations.</p>
+<div class="section" id="restarting-a-simulation">
+<span id="howto-1"></span><h2>6.1. Restarting a simulation<a class="headerlink" href="#restarting-a-simulation" title="Permalink to this headline">¶</a></h2>
+<p>There are 3 ways to continue a long LAMMPS simulation.  Multiple
+<a class="reference internal" href="run.html"><em>run</em></a> commands can be used in the same input script.  Each
 run will continue from where the previous run left off.  Or binary
-restart files can be saved to disk using the <A HREF = "restart.html">restart</A>
+restart files can be saved to disk using the <a class="reference internal" href="restart.html"><em>restart</em></a>
 command.  At a later time, these binary files can be read via a
-<A HREF = "read_restart.html">read_restart</A> command in a new script.  Or they can
-be converted to text data files using the <A HREF = "Section_start.html#start_7">-r command-line
-switch</A> and read by a
-<A HREF = "read_data.html">read_data</A> command in a new script.
-</P>
-<P>Here we give examples of 2 scripts that read either a binary restart
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command in a new script.  Or they can
+be converted to text data files using the <a class="reference internal" href="Section_start.html#start-7"><span>-r command-line switch</span></a> and read by a
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command in a new script.</p>
+<p>Here we give examples of 2 scripts that read either a binary restart
 file or a converted data file and then issue a new run command to
 continue where the previous run left off.  They illustrate what
 settings must be made in the new script.  Details are discussed in the
-documentation for the <A HREF = "read_restart.html">read_restart</A> and
-<A HREF = "read_data.html">read_data</A> commands.
-</P>
-<P>Look at the <I>in.chain</I> input script provided in the <I>bench</I> directory
+documentation for the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> and
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> commands.</p>
+<p>Look at the <em>in.chain</em> input script provided in the <em>bench</em> directory
 of the LAMMPS distribution to see the original script that these 2
-scripts are based on.  If that script had the line
-</P>
-<PRE>restart	        50 tmp.restart 
-</PRE>
-<P>added to it, it would produce 2 binary restart files (tmp.restart.50
-and tmp.restart.100) as it ran.
-</P>
-<P>This script could be used to read the 1st restart file and re-run the
-last 50 timesteps:
-</P>
-<PRE>read_restart	tmp.restart.50 
-</PRE>
-<PRE>neighbor	0.4 bin
-neigh_modify	every 1 delay 1 
-</PRE>
-<PRE>fix		1 all nve
-fix		2 all langevin 1.0 1.0 10.0 904297 
-</PRE>
-<PRE>timestep	0.012 
-</PRE>
-<PRE>run		50 
-</PRE>
-<P>Note that the following commands do not need to be repeated because
-their settings are included in the restart file: <I>units, atom_style,
-special_bonds, pair_style, bond_style</I>.  However these commands do
+scripts are based on.  If that script had the line</p>
+<div class="highlight-python"><div class="highlight"><pre>restart              50 tmp.restart
+</pre></div>
+</div>
+<p>added to it, it would produce 2 binary restart files (tmp.restart.50
+and tmp.restart.100) as it ran.</p>
+<p>This script could be used to read the 1st restart file and re-run the
+last 50 timesteps:</p>
+<div class="highlight-python"><div class="highlight"><pre>read_restart tmp.restart.50
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>neighbor     0.4 bin
+neigh_modify every 1 delay 1
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>fix          1 all nve
+fix          2 all langevin 1.0 1.0 10.0 904297
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>timestep     0.012
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>run          50
+</pre></div>
+</div>
+<p>Note that the following commands do not need to be repeated because
+their settings are included in the restart file: <em>units, atom_style,
+special_bonds, pair_style, bond_style</em>.  However these commands do
 need to be used, since their settings are not in the restart file:
-<I>neighbor, fix, timestep</I>.
-</P>
-<P>If you actually use this script to perform a restarted run, you will
+<em>neighbor, fix, timestep</em>.</p>
+<p>If you actually use this script to perform a restarted run, you will
 notice that the thermodynamic data match at step 50 (if you also put a
-"thermo 50" command in the original script), but do not match at step
-100.  This is because the <A HREF = "fix_langevin.html">fix langevin</A> command
-uses random numbers in a way that does not allow for perfect restarts.
-</P>
-<P>As an alternate approach, the restart file could be converted to a data
-file as follows:
-</P>
-<PRE>lmp_g++ -r tmp.restart.50 tmp.restart.data 
-</PRE>
-<P>Then, this script could be used to re-run the last 50 steps:
-</P>
-<PRE>units		lj
-atom_style	bond
-pair_style	lj/cut 1.12
-pair_modify	shift yes
-bond_style	fene
-special_bonds   0.0 1.0 1.0 
-</PRE>
-<PRE>read_data	tmp.restart.data 
-</PRE>
-<PRE>neighbor	0.4 bin
-neigh_modify	every 1 delay 1 
-</PRE>
-<PRE>fix		1 all nve
-fix		2 all langevin 1.0 1.0 10.0 904297 
-</PRE>
-<PRE>timestep	0.012 
-</PRE>
-<PRE>reset_timestep	50
-run		50 
-</PRE>
-<P>Note that nearly all the settings specified in the original <I>in.chain</I>
-script must be repeated, except the <I>pair_coeff</I> and <I>bond_coeff</I>
+&#8220;thermo 50&#8221; command in the original script), but do not match at step
+100.  This is because the <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> command
+uses random numbers in a way that does not allow for perfect restarts.</p>
+<p>As an alternate approach, the restart file could be converted to a data
+file as follows:</p>
+<div class="highlight-python"><div class="highlight"><pre>lmp_g++ -r tmp.restart.50 tmp.restart.data
+</pre></div>
+</div>
+<p>Then, this script could be used to re-run the last 50 steps:</p>
+<div class="highlight-python"><div class="highlight"><pre>units                lj
+atom_style   bond
+pair_style   lj/cut 1.12
+pair_modify  shift yes
+bond_style   fene
+special_bonds   0.0 1.0 1.0
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>read_data    tmp.restart.data
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>neighbor     0.4 bin
+neigh_modify every 1 delay 1
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>fix          1 all nve
+fix          2 all langevin 1.0 1.0 10.0 904297
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>timestep     0.012
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>reset_timestep       50
+run          50
+</pre></div>
+</div>
+<p>Note that nearly all the settings specified in the original <em>in.chain</em>
+script must be repeated, except the <em>pair_coeff</em> and <em>bond_coeff</em>
 commands since the new data file lists the force field coefficients.
-Also, the <A HREF = "reset_timestep.html">reset_timestep</A> command is used to tell
+Also, the <a class="reference internal" href="reset_timestep.html"><em>reset_timestep</em></a> command is used to tell
 LAMMPS the current timestep.  This value is stored in restart files,
-but not in data files.
-</P>
-<HR>
-
-<A NAME = "howto_2"></A><H4>6.2 2d simulations 
-</H4>
-<P>Use the <A HREF = "dimension.html">dimension</A> command to specify a 2d simulation.
-</P>
-<P>Make the simulation box periodic in z via the <A HREF = "boundary.html">boundary</A>
-command.  This is the default.
-</P>
-<P>If using the <A HREF = "create_box.html">create box</A> command to define a
+but not in data files.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="d-simulations">
+<span id="howto-2"></span><h2>6.2. 2d simulations<a class="headerlink" href="#d-simulations" title="Permalink to this headline">¶</a></h2>
+<p>Use the <a class="reference internal" href="dimension.html"><em>dimension</em></a> command to specify a 2d simulation.</p>
+<p>Make the simulation box periodic in z via the <a class="reference internal" href="boundary.html"><em>boundary</em></a>
+command.  This is the default.</p>
+<p>If using the <a class="reference internal" href="create_box.html"><em>create box</em></a> command to define a
 simulation box, set the z dimensions narrow, but finite, so that the
 create_atoms command will tile the 3d simulation box with a single z
-plane of atoms - e.g.
-</P>
-<PRE><A HREF = "create_box.html">create box</A> 1 -10 10 -10 10 -0.25 0.25 
-</PRE>
-<P>If using the <A HREF = "read_data.html">read data</A> command to read in a file of
-atom coordinates, set the "zlo zhi" values to be finite but narrow,
+plane of atoms - e.g.</p>
+<pre class="literal-block">
+<a class="reference internal" href="create_box.html"><em>create box</em></a> 1 -10 10 -10 10 -0.25 0.25
+</pre>
+<p>If using the <a class="reference internal" href="read_data.html"><em>read data</em></a> command to read in a file of
+atom coordinates, set the &#8220;zlo zhi&#8221; values to be finite but narrow,
 similar to the create_box command settings just described.  For each
 atom in the file, assign a z coordinate so it falls inside the
-z-boundaries of the box - e.g. 0.0.
-</P>
-<P>Use the <A HREF = "fix_enforce2d.html">fix enforce2d</A> command as the last
+z-boundaries of the box - e.g. 0.0.</p>
+<p>Use the <a class="reference internal" href="fix_enforce2d.html"><em>fix enforce2d</em></a> command as the last
 defined fix to insure that the z-components of velocities and forces
 are zeroed out every timestep.  The reason to make it the last fix is
-so that any forces induced by other fixes will be zeroed out.
-</P>
-<P>Many of the example input scripts included in the LAMMPS distribution
-are for 2d models.
-</P>
-<P>IMPORTANT NOTE: Some models in LAMMPS treat particles as finite-size
+so that any forces induced by other fixes will be zeroed out.</p>
+<p>Many of the example input scripts included in the LAMMPS distribution
+are for 2d models.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Some models in LAMMPS treat particles as finite-size
 spheres, as opposed to point particles.  In 2d, the particles will
 still be spheres, not disks, meaning their moment of inertia will be
-the same as in 3d.
-</P>
-<HR>
-
-<A NAME = "howto_3"></A><H4>6.3 CHARMM, AMBER, and DREIDING force fields 
-</H4>
-<P>A force field has 2 parts: the formulas that define it and the
+the same as in 3d.</p>
+</div>
+<hr class="docutils" />
+</div>
+<div class="section" id="charmm-amber-and-dreiding-force-fields">
+<span id="howto-3"></span><h2>6.3. CHARMM, AMBER, and DREIDING force fields<a class="headerlink" href="#charmm-amber-and-dreiding-force-fields" title="Permalink to this headline">¶</a></h2>
+<p>A force field has 2 parts: the formulas that define it and the
 coefficients used for a particular system.  Here we only discuss
 formulas implemented in LAMMPS that correspond to formulas commonly
 used in the CHARMM, AMBER, and DREIDING force fields.  Setting
 coefficients is done in the input data file via the
-<A HREF = "read_data.html">read_data</A> command or in the input script with
-commands like <A HREF = "pair_coeff.html">pair_coeff</A> or
-<A HREF = "bond_coeff.html">bond_coeff</A>.  See <A HREF = "Section_tools.html">Section_tools</A>
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command or in the input script with
+commands like <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> or
+<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>.  See <a class="reference internal" href="Section_tools.html"><em>Section_tools</em></a>
 for additional tools that can use CHARMM or AMBER to assign force
-field coefficients and convert their output into LAMMPS input.
-</P>
-<P>See <A HREF = "#MacKerell">(MacKerell)</A> for a description of the CHARMM force
-field.  See <A HREF = "#Cornell">(Cornell)</A> for a description of the AMBER force
-field.
-</P>
-
-
-
-
-<P>These style choices compute force field formulas that are consistent
-with common options in CHARMM or AMBER.  See each command's
-documentation for the formula it computes.
-</P>
-<UL><LI><A HREF = "bond_harmonic.html">bond_style</A> harmonic
-<LI><A HREF = "angle_charmm.html">angle_style</A> charmm
-<LI><A HREF = "dihedral_charmm.html">dihedral_style</A> charmm
-<LI><A HREF = "pair_charmm.html">pair_style</A> lj/charmm/coul/charmm
-<LI><A HREF = "pair_charmm.html">pair_style</A> lj/charmm/coul/charmm/implicit
-<LI><A HREF = "pair_charmm.html">pair_style</A> lj/charmm/coul/long 
-</UL>
-<UL><LI><A HREF = "special_bonds.html">special_bonds</A> charmm
-<LI><A HREF = "special_bonds.html">special_bonds</A> amber 
-</UL>
-<P>DREIDING is a generic force field developed by the <A HREF = "http://www.wag.caltech.edu">Goddard
-group</A> at Caltech and is useful for
+field coefficients and convert their output into LAMMPS input.</p>
+<p>See <a class="reference internal" href="special_bonds.html#mackerell"><span>(MacKerell)</span></a> for a description of the CHARMM force
+field.  See <a class="reference internal" href="special_bonds.html#cornell"><span>(Cornell)</span></a> for a description of the AMBER force
+field.</p>
+<p>These style choices compute force field formulas that are consistent
+with common options in CHARMM or AMBER.  See each command&#8217;s
+documentation for the formula it computes.</p>
+<ul class="simple">
+<li><a class="reference internal" href="bond_harmonic.html"><em>bond_style</em></a> harmonic</li>
+<li><a class="reference internal" href="angle_charmm.html"><em>angle_style</em></a> charmm</li>
+<li><a class="reference internal" href="dihedral_charmm.html"><em>dihedral_style</em></a> charmm</li>
+<li><a class="reference internal" href="pair_charmm.html"><em>pair_style</em></a> lj/charmm/coul/charmm</li>
+<li><a class="reference internal" href="pair_charmm.html"><em>pair_style</em></a> lj/charmm/coul/charmm/implicit</li>
+<li><a class="reference internal" href="pair_charmm.html"><em>pair_style</em></a> lj/charmm/coul/long</li>
+<li><a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> charmm</li>
+<li><a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> amber</li>
+</ul>
+<p>DREIDING is a generic force field developed by the <a class="reference external" href="http://www.wag.caltech.edu">Goddard group</a> at Caltech and is useful for
 predicting structures and dynamics of organic, biological and
 main-group inorganic molecules. The philosophy in DREIDING is to use
 general force constants and geometry parameters based on simple
 hybridization considerations, rather than individual force constants
 and geometric parameters that depend on the particular combinations of
 atoms involved in the bond, angle, or torsion terms. DREIDING has an
-<A HREF = "pair_hbond_dreiding.html">explicit hydrogen bond term</A> to describe
+<a class="reference internal" href="pair_hbond_dreiding.html"><em>explicit hydrogen bond term</em></a> to describe
 interactions involving a hydrogen atom on very electronegative atoms
-(N, O, F).
-</P>
-<P>See <A HREF = "#Mayo">(Mayo)</A> for a description of the DREIDING force field
-</P>
-<P>These style choices compute force field formulas that are consistent
-with the DREIDING force field.  See each command's
-documentation for the formula it computes.
-</P>
-<UL><LI><A HREF = "bond_harmonic.html">bond_style</A> harmonic
-<LI><A HREF = "bond_morse.html">bond_style</A> morse 
-</UL>
-<UL><LI><A HREF = "angle_harmonic.html">angle_style</A> harmonic
-<LI><A HREF = "angle_cosine.html">angle_style</A> cosine
-<LI><A HREF = "angle_cosine_periodic.html">angle_style</A> cosine/periodic 
-</UL>
-<UL><LI><A HREF = "dihedral_charmm.html">dihedral_style</A> charmm
-<LI><A HREF = "improper_umbrella.html">improper_style</A> umbrella 
-</UL>
-<UL><LI><A HREF = "pair_buck.html">pair_style</A> buck
-<LI><A HREF = "pair_buck.html">pair_style</A> buck/coul/cut
-<LI><A HREF = "pair_buck.html">pair_style</A> buck/coul/long
-<LI><A HREF = "pair_lj.html">pair_style</A> lj/cut
-<LI><A HREF = "pair_lj.html">pair_style</A> lj/cut/coul/cut
-<LI><A HREF = "pair_lj.html">pair_style</A> lj/cut/coul/long 
-</UL>
-<UL><LI><A HREF = "pair_hbond_dreiding.html">pair_style</A> hbond/dreiding/lj
-<LI><A HREF = "pair_hbond_dreiding.html">pair_style</A> hbond/dreiding/morse 
-</UL>
-<UL><LI><A HREF = "special_bonds.html">special_bonds</A> dreiding 
-</UL>
-<HR>
-
-<A NAME = "howto_4"></A><H4>6.4 Running multiple simulations from one input script 
-</H4>
-<P>This can be done in several ways.  See the documentation for
-individual commands for more details on how these examples work.
-</P>
-<P>If "multiple simulations" means continue a previous simulation for
-more timesteps, then you simply use the <A HREF = "run.html">run</A> command
-multiple times.  For example, this script
-</P>
-<PRE>units lj
+(N, O, F).</p>
+<p>See <a class="reference internal" href="special_bonds.html#mayo"><span>(Mayo)</span></a> for a description of the DREIDING force field</p>
+<p>These style choices compute force field formulas that are consistent
+with the DREIDING force field.  See each command&#8217;s
+documentation for the formula it computes.</p>
+<ul class="simple">
+<li><a class="reference internal" href="bond_harmonic.html"><em>bond_style</em></a> harmonic</li>
+<li><a class="reference internal" href="bond_morse.html"><em>bond_style</em></a> morse</li>
+<li><a class="reference internal" href="angle_harmonic.html"><em>angle_style</em></a> harmonic</li>
+<li><a class="reference internal" href="angle_cosine.html"><em>angle_style</em></a> cosine</li>
+<li><a class="reference internal" href="angle_cosine_periodic.html"><em>angle_style</em></a> cosine/periodic</li>
+<li><a class="reference internal" href="dihedral_charmm.html"><em>dihedral_style</em></a> charmm</li>
+<li><a class="reference internal" href="improper_umbrella.html"><em>improper_style</em></a> umbrella</li>
+<li><a class="reference internal" href="pair_buck.html"><em>pair_style</em></a> buck</li>
+<li><a class="reference internal" href="pair_buck.html"><em>pair_style</em></a> buck/coul/cut</li>
+<li><a class="reference internal" href="pair_buck.html"><em>pair_style</em></a> buck/coul/long</li>
+<li><a class="reference internal" href="pair_lj.html"><em>pair_style</em></a> lj/cut</li>
+<li><a class="reference internal" href="pair_lj.html"><em>pair_style</em></a> lj/cut/coul/cut</li>
+<li><a class="reference internal" href="pair_lj.html"><em>pair_style</em></a> lj/cut/coul/long</li>
+<li><a class="reference internal" href="pair_hbond_dreiding.html"><em>pair_style</em></a> hbond/dreiding/lj</li>
+<li><a class="reference internal" href="pair_hbond_dreiding.html"><em>pair_style</em></a> hbond/dreiding/morse</li>
+<li><a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> dreiding</li>
+</ul>
+<hr class="docutils" />
+</div>
+<div class="section" id="running-multiple-simulations-from-one-input-script">
+<span id="howto-4"></span><h2>6.4. Running multiple simulations from one input script<a class="headerlink" href="#running-multiple-simulations-from-one-input-script" title="Permalink to this headline">¶</a></h2>
+<p>This can be done in several ways.  See the documentation for
+individual commands for more details on how these examples work.</p>
+<p>If &#8220;multiple simulations&#8221; means continue a previous simulation for
+more timesteps, then you simply use the <a class="reference internal" href="run.html"><em>run</em></a> command
+multiple times.  For example, this script</p>
+<div class="highlight-python"><div class="highlight"><pre>units lj
 atom_style atomic
 read_data data.lj
 run 10000
 run 10000
 run 10000
 run 10000
-run 10000 
-</PRE>
-<P>would run 5 successive simulations of the same system for a total of
-50,000 timesteps.
-</P>
-<P>If you wish to run totally different simulations, one after the other,
-the <A HREF = "clear.html">clear</A> command can be used in between them to
-re-initialize LAMMPS.  For example, this script
-</P>
-<PRE>units lj
+run 10000
+</pre></div>
+</div>
+<p>would run 5 successive simulations of the same system for a total of
+50,000 timesteps.</p>
+<p>If you wish to run totally different simulations, one after the other,
+the <a class="reference internal" href="clear.html"><em>clear</em></a> command can be used in between them to
+re-initialize LAMMPS.  For example, this script</p>
+<div class="highlight-python"><div class="highlight"><pre>units lj
 atom_style atomic
 read_data data.lj
 run 10000
@@ -285,31 +443,30 @@ clear
 units lj
 atom_style atomic
 read_data data.lj.new
-run 10000 
-</PRE>
-<P>would run 2 independent simulations, one after the other.
-</P>
-<P>For large numbers of independent simulations, you can use
-<A HREF = "variable.html">variables</A> and the <A HREF = "next.html">next</A> and
-<A HREF = "jump.html">jump</A> commands to loop over the same input script
+run 10000
+</pre></div>
+</div>
+<p>would run 2 independent simulations, one after the other.</p>
+<p>For large numbers of independent simulations, you can use
+<a class="reference internal" href="variable.html"><em>variables</em></a> and the <a class="reference internal" href="next.html"><em>next</em></a> and
+<a class="reference internal" href="jump.html"><em>jump</em></a> commands to loop over the same input script
 multiple times with different settings.  For example, this
-script, named in.polymer
-</P>
-<PRE>variable d index run1 run2 run3 run4 run5 run6 run7 run8
+script, named in.polymer</p>
+<div class="highlight-python"><div class="highlight"><pre>variable d index run1 run2 run3 run4 run5 run6 run7 run8
 shell cd $d
 read_data data.polymer
 run 10000
 shell cd ..
 clear
 next d
-jump in.polymer 
-</PRE>
-<P>would run 8 simulations in different directories, using a data.polymer
+jump in.polymer
+</pre></div>
+</div>
+<p>would run 8 simulations in different directories, using a data.polymer
 file in each directory.  The same concept could be used to run the
 same system at 8 different temperatures, using a temperature variable
-and storing the output in different log and dump files, for example
-</P>
-<PRE>variable a loop 8
+and storing the output in different log and dump files, for example</p>
+<div class="highlight-python"><div class="highlight"><pre>variable a loop 8
 variable t index 0.8 0.85 0.9 0.95 1.0 1.05 1.1 1.15
 log log.$a
 read data.polymer
@@ -320,410 +477,370 @@ run 100000
 clear
 next t
 next a
-jump in.polymer 
-</PRE>
-<P>All of the above examples work whether you are running on 1 or
+jump in.polymer
+</pre></div>
+</div>
+<p>All of the above examples work whether you are running on 1 or
 multiple processors, but assumed you are running LAMMPS on a single
 partition of processors.  LAMMPS can be run on multiple partitions via
-the "-partition" command-line switch as described in <A HREF = "Section_start.html#start_7">this
-section</A> of the manual.
-</P>
-<P>In the last 2 examples, if LAMMPS were run on 3 partitions, the same
-scripts could be used if the "index" and "loop" variables were
-replaced with <I>universe</I>-style variables, as described in the
-<A HREF = "variable.html">variable</A> command.  Also, the "next t" and "next a"
-commands would need to be replaced with a single "next a t" command.
+the &#8220;-partition&#8221; command-line switch as described in <a class="reference internal" href="Section_start.html#start-7"><span>this section</span></a> of the manual.</p>
+<p>In the last 2 examples, if LAMMPS were run on 3 partitions, the same
+scripts could be used if the &#8220;index&#8221; and &#8220;loop&#8221; variables were
+replaced with <em>universe</em>-style variables, as described in the
+<a class="reference internal" href="variable.html"><em>variable</em></a> command.  Also, the &#8220;next t&#8221; and &#8220;next a&#8221;
+commands would need to be replaced with a single &#8220;next a t&#8221; command.
 With these modifications, the 8 simulations of each script would run
 on the 3 partitions one after the other until all were finished.
 Initially, 3 simulations would be started simultaneously, one on each
 partition.  When one finished, that partition would then start
-the 4th simulation, and so forth, until all 8 were completed.
-</P>
-<HR>
-
-<A NAME = "howto_5"></A><H4>6.5 Multi-replica simulations 
-</H4>
-<P>Several commands in LAMMPS run mutli-replica simulations, meaning
+the 4th simulation, and so forth, until all 8 were completed.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="multi-replica-simulations">
+<span id="howto-5"></span><h2>6.5. Multi-replica simulations<a class="headerlink" href="#multi-replica-simulations" title="Permalink to this headline">¶</a></h2>
+<p>Several commands in LAMMPS run mutli-replica simulations, meaning
 that multiple instances (replicas) of your simulation are run
 simultaneously, with small amounts of data exchanged between replicas
-periodically.
-</P>
-<P>These are the relevant commands:
-</P>
-<UL><LI><A HREF = "neb.html">neb</A> for nudged elastic band calculations
-<LI><A HREF = "prd.html">prd</A> for parallel replica dynamics
-<LI><A HREF = "tad.html">tad</A> for temperature accelerated dynamics
-<LI><A HREF = "temper.html">temper</A> for parallel tempering
-<LI><A HREF = "fix_pimd.html">fix pimd</A> for path-integral molecular dynamics (PIMD) 
-</UL>
-<P>NEB is a method for finding transition states and barrier energies.
+periodically.</p>
+<p>These are the relevant commands:</p>
+<ul class="simple">
+<li><a class="reference internal" href="neb.html"><em>neb</em></a> for nudged elastic band calculations</li>
+<li><a class="reference internal" href="prd.html"><em>prd</em></a> for parallel replica dynamics</li>
+<li><a class="reference internal" href="tad.html"><em>tad</em></a> for temperature accelerated dynamics</li>
+<li><a class="reference internal" href="temper.html"><em>temper</em></a> for parallel tempering</li>
+<li><a class="reference internal" href="fix_pimd.html"><em>fix pimd</em></a> for path-integral molecular dynamics (PIMD)</li>
+</ul>
+<p>NEB is a method for finding transition states and barrier energies.
 PRD and TAD are methods for performing accelerated dynamics to find
 and perform infrequent events.  Parallel tempering or replica exchange
 runs different replicas at a series of temperature to facilitate
-rare-event sampling.
-</P>
-<P>These commands can only be used if LAMMPS was built with the REPLICA
-package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
-for more info on packages.
-</P>
-<P>PIMD runs different replicas whose individual particles are coupled
-together by springs to model a system or ring-polymers.
-</P>
-<P>This commands can only be used if LAMMPS was built with the USER-MISC
-package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
-for more info on packages.
-</P>
-<P>In all these cases, you must run with one or more processors per
+rare-event sampling.</p>
+<p>These commands can only be used if LAMMPS was built with the REPLICA
+package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
+for more info on packages.</p>
+<p>PIMD runs different replicas whose individual particles are coupled
+together by springs to model a system or ring-polymers.</p>
+<p>This commands can only be used if LAMMPS was built with the USER-MISC
+package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
+for more info on packages.</p>
+<p>In all these cases, you must run with one or more processors per
 replica.  The processors assigned to each replica are determined at
-run-time by using the <A HREF = "Section_start.html#start_7">-partition command-line
-switch</A> to launch LAMMPS on multiple
+run-time by using the <a class="reference internal" href="Section_start.html#start-7"><span>-partition command-line switch</span></a> to launch LAMMPS on multiple
 partitions, which in this context are the same as replicas.  E.g.
-these commands:
-</P>
-<PRE>mpirun -np 16 lmp_linux -partition 8x2 -in in.temper
-mpirun -np 8 lmp_linux -partition 8x1 -in in.neb 
-</PRE>
-<P>would each run 8 replicas, on either 16 or 8 processors.  Note the use
-of the <A HREF = "Section_start.html#start_7">-in command-line switch</A> to specify
-the input script which is required when running in multi-replica mode.
-</P>
-<P>Also note that with MPI installed on a machine (e.g. your desktop),
+these commands:</p>
+<div class="highlight-python"><div class="highlight"><pre>mpirun -np 16 lmp_linux -partition 8x2 -in in.temper
+mpirun -np 8 lmp_linux -partition 8x1 -in in.neb
+</pre></div>
+</div>
+<p>would each run 8 replicas, on either 16 or 8 processors.  Note the use
+of the <a class="reference internal" href="Section_start.html#start-7"><span>-in command-line switch</span></a> to specify
+the input script which is required when running in multi-replica mode.</p>
+<p>Also note that with MPI installed on a machine (e.g. your desktop),
 you can run on more (virtual) processors than you have physical
 processors.  Thus the above commands could be run on a
 single-processor (or few-processor) desktop so that you can run
 a multi-replica simulation on more replicas than you have
-physical processors.
-</P>
-<HR>
-
-<A NAME = "howto_6"></A><H4>6.6 Granular models 
-</H4>
-<P>Granular system are composed of spherical particles with a diameter,
+physical processors.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="granular-models">
+<span id="howto-6"></span><h2>6.6. Granular models<a class="headerlink" href="#granular-models" title="Permalink to this headline">¶</a></h2>
+<p>Granular system are composed of spherical particles with a diameter,
 as opposed to point particles.  This means they have an angular
-velocity and torque can be imparted to them to cause them to rotate.
-</P>
-<P>To run a simulation of a granular model, you will want to use
-the following commands:
-</P>
-<UL><LI><A HREF = "atom_style.html">atom_style sphere</A>
-<LI><A HREF = "fix_nve_sphere.html">fix nve/sphere</A>
-<LI><A HREF = "fix_gravity.html">fix gravity</A> 
-</UL>
-<P>This compute
-</P>
-<UL><LI><A HREF = "compute_erotate_sphere.html">compute erotate/sphere</A> 
-</UL>
-<P>calculates rotational kinetic energy which can be <A HREF = "Section_howto.html#howto_15">output with
-thermodynamic info</A>.
-</P>
-<P>Use one of these 3 pair potentials, which compute forces and torques
-between interacting pairs of particles:
-</P>
-<UL><LI><A HREF = "pair_style.html">pair_style</A> gran/history
-<LI><A HREF = "pair_style.html">pair_style</A> gran/no_history
-<LI><A HREF = "pair_style.html">pair_style</A> gran/hertzian 
-</UL>
-<P>These commands implement fix options specific to granular systems:
-</P>
-<UL><LI><A HREF = "fix_freeze.html">fix freeze</A>
-<LI><A HREF = "fix_pour.html">fix pour</A>
-<LI><A HREF = "fix_viscous.html">fix viscous</A>
-<LI><A HREF = "fix_wall_gran.html">fix wall/gran</A> 
-</UL>
-<P>The fix style <I>freeze</I> zeroes both the force and torque of frozen
+velocity and torque can be imparted to them to cause them to rotate.</p>
+<p>To run a simulation of a granular model, you will want to use
+the following commands:</p>
+<ul class="simple">
+<li><a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a></li>
+<li><a class="reference internal" href="fix_nve_sphere.html"><em>fix nve/sphere</em></a></li>
+<li><a class="reference internal" href="fix_gravity.html"><em>fix gravity</em></a></li>
+</ul>
+<p>This compute</p>
+<ul class="simple">
+<li><a class="reference internal" href="compute_erotate_sphere.html"><em>compute erotate/sphere</em></a></li>
+</ul>
+<p>calculates rotational kinetic energy which can be <a class="reference internal" href="#howto-15"><span>output with thermodynamic info</span></a>.</p>
+<p>Use one of these 3 pair potentials, which compute forces and torques
+between interacting pairs of particles:</p>
+<ul class="simple">
+<li><a class="reference internal" href="pair_style.html"><em>pair_style</em></a> gran/history</li>
+<li><a class="reference internal" href="pair_style.html"><em>pair_style</em></a> gran/no_history</li>
+<li><a class="reference internal" href="pair_style.html"><em>pair_style</em></a> gran/hertzian</li>
+</ul>
+<p>These commands implement fix options specific to granular systems:</p>
+<ul class="simple">
+<li><a class="reference internal" href="fix_freeze.html"><em>fix freeze</em></a></li>
+<li><a class="reference internal" href="fix_pour.html"><em>fix pour</em></a></li>
+<li><a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a></li>
+<li><a class="reference internal" href="fix_wall_gran.html"><em>fix wall/gran</em></a></li>
+</ul>
+<p>The fix style <em>freeze</em> zeroes both the force and torque of frozen
 atoms, and should be used for granular system instead of the fix style
-<I>setforce</I>.
-</P>
-<P>For computational efficiency, you can eliminate needless pairwise
-computations between frozen atoms by using this command:
-</P>
-<UL><LI><A HREF = "neigh_modify.html">neigh_modify</A> exclude 
-</UL>
-<HR>
-
-<A NAME = "howto_7"></A><H4>6.7 TIP3P water model 
-</H4>
-<P>The TIP3P water model as implemented in CHARMM
-<A HREF = "#MacKerell">(MacKerell)</A> specifies a 3-site rigid water molecule with
+<em>setforce</em>.</p>
+<p>For computational efficiency, you can eliminate needless pairwise
+computations between frozen atoms by using this command:</p>
+<ul class="simple">
+<li><a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a> exclude</li>
+</ul>
+<hr class="docutils" />
+</div>
+<div class="section" id="tip3p-water-model">
+<span id="howto-7"></span><h2>6.7. TIP3P water model<a class="headerlink" href="#tip3p-water-model" title="Permalink to this headline">¶</a></h2>
+<p>The TIP3P water model as implemented in CHARMM
+<a class="reference internal" href="special_bonds.html#mackerell"><span>(MacKerell)</span></a> specifies a 3-site rigid water molecule with
 charges and Lennard-Jones parameters assigned to each of the 3 atoms.
-In LAMMPS the <A HREF = "fix_shake.html">fix shake</A> command can be used to hold
+In LAMMPS the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command can be used to hold
 the two O-H bonds and the H-O-H angle rigid.  A bond style of
-<I>harmonic</I> and an angle style of <I>harmonic</I> or <I>charmm</I> should also be
-used.
-</P>
-<P>These are the additional parameters (in real units) to set for O and H
+<em>harmonic</em> and an angle style of <em>harmonic</em> or <em>charmm</em> should also be
+used.</p>
+<p>These are the additional parameters (in real units) to set for O and H
 atoms and the water molecule to run a rigid TIP3P-CHARMM model with a
 cutoff.  The K values can be used if a flexible TIP3P model (without
 fix shake) is desired.  If the LJ epsilon and sigma for HH and OH are
 set to 0.0, it corresponds to the original 1983 TIP3P model
-<A HREF = "#Jorgensen">(Jorgensen)</A>.
-</P>
-<P>O mass = 15.9994<BR>
-H mass = 1.008<BR>
-O charge = -0.834<BR>
-H charge = 0.417<BR>
-LJ epsilon of OO = 0.1521<BR>
-LJ sigma of OO = 3.1507<BR>
-LJ epsilon of HH = 0.0460<BR>
-LJ sigma of HH = 0.4000<BR>
-LJ epsilon of OH = 0.0836<BR>
-LJ sigma of OH = 1.7753<BR>
-K of OH bond = 450<BR>
-r0 of OH bond = 0.9572<BR>
-K of HOH angle = 55<BR>
-theta of HOH angle = 104.52 <BR>
-</P>
-<P>These are the parameters to use for TIP3P with a long-range Coulombic
-solver (e.g. Ewald or PPPM in LAMMPS), see <A HREF = "#Price">(Price)</A> for
-details:
-</P>
-<P>O mass = 15.9994<BR>
-H mass = 1.008<BR>
-O charge = -0.830<BR>
-H charge = 0.415<BR>
-LJ epsilon of OO = 0.102<BR>
-LJ sigma of OO = 3.188<BR>
-LJ epsilon, sigma of OH, HH = 0.0<BR>
-K of OH bond = 450<BR>
-r0 of OH bond = 0.9572<BR>
-K of HOH angle = 55<BR>
-theta of HOH angle = 104.52 <BR>
-</P>
-<P>Wikipedia also has a nice article on <A HREF = "http://en.wikipedia.org/wiki/Water_model">water
-models</A>.
-</P>
-<HR>
-
-<A NAME = "howto_8"></A><H4>6.8 TIP4P water model 
-</H4>
-<P>The four-point TIP4P rigid water model extends the traditional
+<a class="reference internal" href="pair_lj.html#jorgensen"><span>(Jorgensen)</span></a>.</p>
+<div class="line-block">
+<div class="line">O mass = 15.9994</div>
+<div class="line">H mass = 1.008</div>
+<div class="line">O charge = -0.834</div>
+<div class="line">H charge = 0.417</div>
+<div class="line">LJ epsilon of OO = 0.1521</div>
+<div class="line">LJ sigma of OO = 3.1507</div>
+<div class="line">LJ epsilon of HH = 0.0460</div>
+<div class="line">LJ sigma of HH = 0.4000</div>
+<div class="line">LJ epsilon of OH = 0.0836</div>
+<div class="line">LJ sigma of OH = 1.7753</div>
+<div class="line">K of OH bond = 450</div>
+<div class="line">r0 of OH bond = 0.9572</div>
+<div class="line">K of HOH angle = 55</div>
+<div class="line">theta of HOH angle = 104.52</div>
+<div class="line"><br /></div>
+</div>
+<p>These are the parameters to use for TIP3P with a long-range Coulombic
+solver (e.g. Ewald or PPPM in LAMMPS), see <a class="reference internal" href="pair_dipole.html#price"><span>(Price)</span></a> for
+details:</p>
+<div class="line-block">
+<div class="line">O mass = 15.9994</div>
+<div class="line">H mass = 1.008</div>
+<div class="line">O charge = -0.830</div>
+<div class="line">H charge = 0.415</div>
+<div class="line">LJ epsilon of OO = 0.102</div>
+<div class="line">LJ sigma of OO = 3.188</div>
+<div class="line">LJ epsilon, sigma of OH, HH = 0.0</div>
+<div class="line">K of OH bond = 450</div>
+<div class="line">r0 of OH bond = 0.9572</div>
+<div class="line">K of HOH angle = 55</div>
+<div class="line">theta of HOH angle = 104.52</div>
+<div class="line"><br /></div>
+</div>
+<p>Wikipedia also has a nice article on <a class="reference external" href="http://en.wikipedia.org/wiki/Water_model">water models</a>.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="tip4p-water-model">
+<span id="howto-8"></span><h2>6.8. TIP4P water model<a class="headerlink" href="#tip4p-water-model" title="Permalink to this headline">¶</a></h2>
+<p>The four-point TIP4P rigid water model extends the traditional
 three-point TIP3P model by adding an additional site, usually
 massless, where the charge associated with the oxygen atom is placed.
 This site M is located at a fixed distance away from the oxygen along
-the bisector of the HOH bond angle.  A bond style of <I>harmonic</I> and an
-angle style of <I>harmonic</I> or <I>charmm</I> should also be used.
-</P>
-<P>A TIP4P model is run with LAMMPS using either this command
-for a cutoff model:
-</P>
-<P><A HREF = "pair_lj.html">pair_style lj/cut/tip4p/cut</A>
-</P>
-<P>or these two commands for a long-range model:
-</P>
-<UL><LI><A HREF = "pair_lj.html">pair_style lj/cut/tip4p/long</A>
-<LI><A HREF = "kspace_style.html">kspace_style pppm/tip4p</A> 
-</UL>
-<P>For both models, the bond lengths and bond angles should be held fixed
-using the <A HREF = "fix_shake.html">fix shake</A> command.
-</P>
-<P>These are the additional parameters (in real units) to set for O and H
+the bisector of the HOH bond angle.  A bond style of <em>harmonic</em> and an
+angle style of <em>harmonic</em> or <em>charmm</em> should also be used.</p>
+<p>A TIP4P model is run with LAMMPS using either this command
+for a cutoff model:</p>
+<p><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/tip4p/cut</em></a></p>
+<p>or these two commands for a long-range model:</p>
+<ul class="simple">
+<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/tip4p/long</em></a></li>
+<li><a class="reference internal" href="kspace_style.html"><em>kspace_style pppm/tip4p</em></a></li>
+</ul>
+<p>For both models, the bond lengths and bond angles should be held fixed
+using the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command.</p>
+<p>These are the additional parameters (in real units) to set for O and H
 atoms and the water molecule to run a rigid TIP4P model with a cutoff
-<A HREF = "#Jorgensen">(Jorgensen)</A>.  Note that the OM distance is specified in
-the <A HREF = "pair_style.html">pair_style</A> command, not as part of the pair
-coefficients.
-</P>
-<P>O mass = 15.9994<BR>
-H mass = 1.008<BR>
-O charge = -1.040<BR>
-H charge = 0.520<BR>
-r0 of OH bond = 0.9572<BR>
-theta of HOH angle = 104.52 <BR>
-OM distance = 0.15<BR>
-LJ epsilon of O-O = 0.1550<BR>
-LJ sigma of O-O = 3.1536<BR>
-LJ epsilon, sigma of OH, HH = 0.0<BR>
-Coulombic cutoff = 8.5 <BR>
-</P>
-<P>For the TIP4/Ice model (J Chem Phys, 122, 234511 (2005);
-http://dx.doi.org/10.1063/1.1931662) these values can be used:
-</P>
-<P>O mass = 15.9994<BR>
-H mass =  1.008<BR>
-O charge = -1.1794<BR>
-H charge =  0.5897<BR>
-r0 of OH bond = 0.9572<BR>
-theta of HOH angle = 104.52<BR>
-OM distance = 0.1577<BR>
-LJ epsilon of O-O = 0.21084<BR>
-LJ sigma of O-O = 3.1668<BR>
-LJ epsilon, sigma of OH, HH = 0.0<BR>
-Coulombic cutoff = 8.5 <BR>
-</P>
-<P>For the TIP4P/2005 model (J Chem Phys, 123, 234505 (2005);
-http://dx.doi.org/10.1063/1.2121687), these values can be used:
-</P>
-<P>O mass = 15.9994<BR>
-H mass =  1.008<BR>
-O charge = -1.1128<BR>
-H charge = 0.5564<BR>
-r0 of OH bond = 0.9572<BR>
-theta of HOH angle = 104.52<BR>
-OM distance = 0.1546<BR>
-LJ epsilon of O-O = 0.1852<BR>
-LJ sigma of O-O = 3.1589<BR>
-LJ epsilon, sigma of OH, HH = 0.0<BR>
-Coulombic cutoff = 8.5 <BR>
-</P>
-<P>These are the parameters to use for TIP4P with a long-range Coulombic
-solver (e.g. Ewald or PPPM in LAMMPS):
-</P>
-<P>O mass = 15.9994<BR>
-H mass = 1.008<BR>
-O charge = -1.0484<BR>
-H charge = 0.5242<BR>
-r0 of OH bond = 0.9572<BR>
-theta of HOH angle = 104.52<BR>
-OM distance = 0.1250<BR>
-LJ epsilon of O-O = 0.16275<BR>
-LJ sigma of O-O = 3.16435<BR>
-LJ epsilon, sigma of OH, HH = 0.0 <BR>
-</P>
-<P>Note that the when using the TIP4P pair style, the neighobr list
+<a class="reference internal" href="pair_lj.html#jorgensen"><span>(Jorgensen)</span></a>.  Note that the OM distance is specified in
+the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> command, not as part of the pair
+coefficients.</p>
+<div class="line-block">
+<div class="line">O mass = 15.9994</div>
+<div class="line">H mass = 1.008</div>
+<div class="line">O charge = -1.040</div>
+<div class="line">H charge = 0.520</div>
+<div class="line">r0 of OH bond = 0.9572</div>
+<div class="line">theta of HOH angle = 104.52</div>
+<div class="line">OM distance = 0.15</div>
+<div class="line">LJ epsilon of O-O = 0.1550</div>
+<div class="line">LJ sigma of O-O = 3.1536</div>
+<div class="line">LJ epsilon, sigma of OH, HH = 0.0</div>
+<div class="line">Coulombic cutoff = 8.5</div>
+<div class="line"><br /></div>
+</div>
+<p>For the TIP4/Ice model (J Chem Phys, 122, 234511 (2005);
+<a class="reference external" href="http://dx.doi.org/10.1063/1.1931662">http://dx.doi.org/10.1063/1.1931662</a>) these values can be used:</p>
+<div class="line-block">
+<div class="line">O mass = 15.9994</div>
+<div class="line">H mass =  1.008</div>
+<div class="line">O charge = -1.1794</div>
+<div class="line">H charge =  0.5897</div>
+<div class="line">r0 of OH bond = 0.9572</div>
+<div class="line">theta of HOH angle = 104.52</div>
+<div class="line">OM distance = 0.1577</div>
+<div class="line">LJ epsilon of O-O = 0.21084</div>
+<div class="line">LJ sigma of O-O = 3.1668</div>
+<div class="line">LJ epsilon, sigma of OH, HH = 0.0</div>
+<div class="line">Coulombic cutoff = 8.5</div>
+<div class="line"><br /></div>
+</div>
+<p>For the TIP4P/2005 model (J Chem Phys, 123, 234505 (2005);
+<a class="reference external" href="http://dx.doi.org/10.1063/1.2121687">http://dx.doi.org/10.1063/1.2121687</a>), these values can be used:</p>
+<div class="line-block">
+<div class="line">O mass = 15.9994</div>
+<div class="line">H mass =  1.008</div>
+<div class="line">O charge = -1.1128</div>
+<div class="line">H charge = 0.5564</div>
+<div class="line">r0 of OH bond = 0.9572</div>
+<div class="line">theta of HOH angle = 104.52</div>
+<div class="line">OM distance = 0.1546</div>
+<div class="line">LJ epsilon of O-O = 0.1852</div>
+<div class="line">LJ sigma of O-O = 3.1589</div>
+<div class="line">LJ epsilon, sigma of OH, HH = 0.0</div>
+<div class="line">Coulombic cutoff = 8.5</div>
+<div class="line"><br /></div>
+</div>
+<p>These are the parameters to use for TIP4P with a long-range Coulombic
+solver (e.g. Ewald or PPPM in LAMMPS):</p>
+<div class="line-block">
+<div class="line">O mass = 15.9994</div>
+<div class="line">H mass = 1.008</div>
+<div class="line">O charge = -1.0484</div>
+<div class="line">H charge = 0.5242</div>
+<div class="line">r0 of OH bond = 0.9572</div>
+<div class="line">theta of HOH angle = 104.52</div>
+<div class="line">OM distance = 0.1250</div>
+<div class="line">LJ epsilon of O-O = 0.16275</div>
+<div class="line">LJ sigma of O-O = 3.16435</div>
+<div class="line">LJ epsilon, sigma of OH, HH = 0.0</div>
+<div class="line"><br /></div>
+</div>
+<p>Note that the when using the TIP4P pair style, the neighobr list
 cutoff for Coulomb interactions is effectively extended by a distance
 2 * (OM distance), to account for the offset distance of the
 fictitious charges on O atoms in water molecules.  Thus it is
-typically best in an efficiency sense to use a LJ cutoff >= Coulomb
+typically best in an efficiency sense to use a LJ cutoff &gt;= Coulomb
 cutoff + 2*(OM distance), to shrink the size of the neighbor list.
 This leads to slightly larger cost for the long-range calculation, so
 you can test the trade-off for your model.  The OM distance and the LJ
-and Coulombic cutoffs are set in the <A HREF = "pair_lj.html">pair_style
-lj/cut/tip4p/long</A> command.
-</P>
-<P>Wikipedia also has a nice article on <A HREF = "http://en.wikipedia.org/wiki/Water_model">water
-models</A>.
-</P>
-<HR>
-
-<A NAME = "howto_9"></A><H4>6.9 SPC water model 
-</H4>
-<P>The SPC water model specifies a 3-site rigid water molecule with
+and Coulombic cutoffs are set in the <a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/tip4p/long</em></a> command.</p>
+<p>Wikipedia also has a nice article on <a class="reference external" href="http://en.wikipedia.org/wiki/Water_model">water models</a>.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="spc-water-model">
+<span id="howto-9"></span><h2>6.9. SPC water model<a class="headerlink" href="#spc-water-model" title="Permalink to this headline">¶</a></h2>
+<p>The SPC water model specifies a 3-site rigid water molecule with
 charges and Lennard-Jones parameters assigned to each of the 3 atoms.
-In LAMMPS the <A HREF = "fix_shake.html">fix shake</A> command can be used to hold
+In LAMMPS the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command can be used to hold
 the two O-H bonds and the H-O-H angle rigid.  A bond style of
-<I>harmonic</I> and an angle style of <I>harmonic</I> or <I>charmm</I> should also be
-used.
-</P>
-<P>These are the additional parameters (in real units) to set for O and H
-atoms and the water molecule to run a rigid SPC model.
-</P>
-<P>O mass = 15.9994<BR>
-H mass = 1.008<BR>
-O charge = -0.820<BR>
-H charge = 0.410<BR>
-LJ epsilon of OO = 0.1553<BR>
-LJ sigma of OO = 3.166<BR>
-LJ epsilon, sigma of OH, HH = 0.0<BR>
-r0 of OH bond = 1.0<BR>
-theta of HOH angle = 109.47 <BR>
-</P>
-<P>Note that as originally proposed, the SPC model was run with a 9
+<em>harmonic</em> and an angle style of <em>harmonic</em> or <em>charmm</em> should also be
+used.</p>
+<p>These are the additional parameters (in real units) to set for O and H
+atoms and the water molecule to run a rigid SPC model.</p>
+<div class="line-block">
+<div class="line">O mass = 15.9994</div>
+<div class="line">H mass = 1.008</div>
+<div class="line">O charge = -0.820</div>
+<div class="line">H charge = 0.410</div>
+<div class="line">LJ epsilon of OO = 0.1553</div>
+<div class="line">LJ sigma of OO = 3.166</div>
+<div class="line">LJ epsilon, sigma of OH, HH = 0.0</div>
+<div class="line">r0 of OH bond = 1.0</div>
+<div class="line">theta of HOH angle = 109.47</div>
+<div class="line"><br /></div>
+</div>
+<p>Note that as originally proposed, the SPC model was run with a 9
 Angstrom cutoff for both LJ and Coulommbic terms.  It can also be used
 with long-range Coulombics (Ewald or PPPM in LAMMPS), without changing
 any of the parameters above, though it becomes a different model in
-that mode of usage.
-</P>
-<P>The SPC/E (extended) water model is the same, except
-the partial charge assignemnts change:
-</P>
-<P>O charge = -0.8476<BR>
-H charge = 0.4238 <BR>
-</P>
-<P>See the <A HREF = "#Berendsen">(Berendsen)</A> reference for more details on both
-the SPC and SPC/E models.
-</P>
-<P>Wikipedia also has a nice article on <A HREF = "http://en.wikipedia.org/wiki/Water_model">water
-models</A>.
-</P>
-<HR>
-
-<A NAME = "howto_10"></A><H4>6.10 Coupling LAMMPS to other codes 
-</H4>
-<P>LAMMPS is designed to allow it to be coupled to other codes.  For
+that mode of usage.</p>
+<p>The SPC/E (extended) water model is the same, except
+the partial charge assignemnts change:</p>
+<div class="line-block">
+<div class="line">O charge = -0.8476</div>
+<div class="line">H charge = 0.4238</div>
+<div class="line"><br /></div>
+</div>
+<p>See the <a class="reference internal" href="fix_temp_berendsen.html#berendsen"><span>(Berendsen)</span></a> reference for more details on both
+the SPC and SPC/E models.</p>
+<p>Wikipedia also has a nice article on <a class="reference external" href="http://en.wikipedia.org/wiki/Water_model">water models</a>.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="coupling-lammps-to-other-codes">
+<span id="howto-10"></span><h2>6.10. Coupling LAMMPS to other codes<a class="headerlink" href="#coupling-lammps-to-other-codes" title="Permalink to this headline">¶</a></h2>
+<p>LAMMPS is designed to allow it to be coupled to other codes.  For
 example, a quantum mechanics code might compute forces on a subset of
 atoms and pass those forces to LAMMPS.  Or a continuum finite element
 (FE) simulation might use atom positions as boundary conditions on FE
 nodal points, compute a FE solution, and return interpolated forces on
-MD atoms.
-</P>
-<P>LAMMPS can be coupled to other codes in at least 3 ways.  Each has
-advantages and disadvantages, which you'll have to think about in the
-context of your application.
-</P>
-<P>(1) Define a new <A HREF = "fix.html">fix</A> command that calls the other code.  In
+MD atoms.</p>
+<p>LAMMPS can be coupled to other codes in at least 3 ways.  Each has
+advantages and disadvantages, which you&#8217;ll have to think about in the
+context of your application.</p>
+<p>(1) Define a new <a class="reference internal" href="fix.html"><em>fix</em></a> command that calls the other code.  In
 this scenario, LAMMPS is the driver code.  During its timestepping,
 the fix is invoked, and can make library calls to the other code,
 which has been linked to LAMMPS as a library.  This is the way the
-<A HREF = "http://www.rpi.edu/~anderk5/lab">POEMS</A> package that performs constrained rigid-body motion on
+<a class="reference external" href="http://www.rpi.edu/~anderk5/lab">POEMS</a> package that performs constrained rigid-body motion on
 groups of atoms is hooked to LAMMPS.  See the
-<A HREF = "fix_poems.html">fix_poems</A> command for more details.  See <A HREF = "Section_modify.html">this
-section</A> of the documentation for info on how to add
-a new fix to LAMMPS.
-</P>
-
-
-<P>(2) Define a new LAMMPS command that calls the other code.  This is
+<a class="reference internal" href="fix_poems.html"><em>fix_poems</em></a> command for more details.  See <a class="reference internal" href="Section_modify.html"><em>this section</em></a> of the documentation for info on how to add
+a new fix to LAMMPS.</p>
+<p>(2) Define a new LAMMPS command that calls the other code.  This is
 conceptually similar to method (1), but in this case LAMMPS and the
 other code are on a more equal footing.  Note that now the other code
 is not called during the timestepping of a LAMMPS run, but between
 runs.  The LAMMPS input script can be used to alternate LAMMPS runs
 with calls to the other code, invoked via the new command.  The
-<A HREF = "run.html">run</A> command facilitates this with its <I>every</I> option, which
+<a class="reference internal" href="run.html"><em>run</em></a> command facilitates this with its <em>every</em> option, which
 makes it easy to run a few steps, invoke the command, run a few steps,
-invoke the command, etc.
-</P>
-<P>In this scenario, the other code can be called as a library, as in
+invoke the command, etc.</p>
+<p>In this scenario, the other code can be called as a library, as in
 (1), or it could be a stand-alone code, invoked by a system() call
 made by the command (assuming your parallel machine allows one or more
 processors to start up another program).  In the latter case the
 stand-alone code could communicate with LAMMPS thru files that the
-command writes and reads.
-</P>
-<P>See <A HREF = "Section_modify.html">Section_modify</A> of the documentation for how
-to add a new command to LAMMPS.
-</P>
-<P>(3) Use LAMMPS as a library called by another code.  In this case the
+command writes and reads.</p>
+<p>See <a class="reference internal" href="Section_modify.html"><em>Section_modify</em></a> of the documentation for how
+to add a new command to LAMMPS.</p>
+<p>(3) Use LAMMPS as a library called by another code.  In this case the
 other code is the driver and calls LAMMPS as needed.  Or a wrapper
 code could link and call both LAMMPS and another code as libraries.
-Again, the <A HREF = "run.html">run</A> command has options that allow it to be
+Again, the <a class="reference internal" href="run.html"><em>run</em></a> command has options that allow it to be
 invoked with minimal overhead (no setup or clean-up) if you wish to do
-multiple short runs, driven by another program.
-</P>
-<P>Examples of driver codes that call LAMMPS as a library are included in
+multiple short runs, driven by another program.</p>
+<p>Examples of driver codes that call LAMMPS as a library are included in
 the examples/COUPLE directory of the LAMMPS distribution; see
-examples/COUPLE/README for more details:
-</P>
-<UL><LI>simple: simple driver programs in C++ and C which invoke LAMMPS as a
-library 
-
-<LI>lammps_quest: coupling of LAMMPS and <A HREF = "http://dft.sandia.gov/Quest">Quest</A>, to run classical
-MD with quantum forces calculated by a density functional code 
-
-<LI>lammps_spparks: coupling of LAMMPS and <A HREF = "http://www.sandia.gov/~sjplimp/spparks.html">SPPARKS</A>, to couple
+examples/COUPLE/README for more details:</p>
+<ul class="simple">
+<li>simple: simple driver programs in C++ and C which invoke LAMMPS as a
+library</li>
+<li>lammps_quest: coupling of LAMMPS and <a class="reference external" href="http://dft.sandia.gov/Quest">Quest</a>, to run classical
+MD with quantum forces calculated by a density functional code</li>
+<li>lammps_spparks: coupling of LAMMPS and <a class="reference external" href="http://www.sandia.gov/~sjplimp/spparks.html">SPPARKS</a>, to couple
 a kinetic Monte Carlo model for grain growth using MD to calculate
-strain induced across grain boundaries 
-</UL>
-
-
-
-
-<P><A HREF = "Section_start.html#start_5">This section</A> of the documentation
+strain induced across grain boundaries</li>
+</ul>
+<p><a class="reference internal" href="Section_start.html#start-5"><span>This section</span></a> of the documentation
 describes how to build LAMMPS as a library.  Once this is done, you
 can interface with LAMMPS either via C++, C, Fortran, or Python (or
 any other language that supports a vanilla C-like interface).  For
-example, from C++ you could create one (or more) "instances" of
+example, from C++ you could create one (or more) &#8220;instances&#8221; of
 LAMMPS, pass it an input script to process, or execute individual
 commands, all by invoking the correct class methods in LAMMPS.  From C
 or Fortran you can make function calls to do the same things.  See
-<A HREF = "Section_python.html">Section_python</A> of the manual for a description
+<a class="reference internal" href="Section_python.html"><em>Section_python</em></a> of the manual for a description
 of the Python wrapper provided with LAMMPS that operates through the
-LAMMPS library interface.
-</P>
-<P>The files src/library.cpp and library.h contain the C-style interface
-to LAMMPS.  See <A HREF = "Section_howto.html#howto_19">Section_howto 19</A> of the
+LAMMPS library interface.</p>
+<p>The files src/library.cpp and library.h contain the C-style interface
+to LAMMPS.  See <a class="reference internal" href="#howto-19"><span>Section_howto 19</span></a> of the
 manual for a description of the interface and how to extend it for
-your needs.
-</P>
-<P>Note that the lammps_open() function that creates an instance of
+your needs.</p>
+<p>Note that the lammps_open() function that creates an instance of
 LAMMPS takes an MPI communicator as an argument.  This means that
 instance of LAMMPS will run on the set of processors in the
 communicator.  Thus the calling code can run LAMMPS on all or a subset
@@ -732,524 +849,450 @@ alternate between LAMMPS and another code, allowing them both to run
 on all the processors.  Or it might allocate half the processors to
 LAMMPS and half to the other code and run both codes simultaneously
 before syncing them up periodically.  Or it might instantiate multiple
-instances of LAMMPS to perform different calculations.
-</P>
-<HR>
-
-<A NAME = "howto_11"></A><H4>6.11 Visualizing LAMMPS snapshots 
-</H4>
-<P>LAMMPS itself does not do visualization, but snapshots from LAMMPS
-simulations can be visualized (and analyzed) in a variety of ways.
-</P>
-<P>LAMMPS snapshots are created by the <A HREF = "dump.html">dump</A> command which can
+instances of LAMMPS to perform different calculations.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="visualizing-lammps-snapshots">
+<span id="howto-11"></span><h2>6.11. Visualizing LAMMPS snapshots<a class="headerlink" href="#visualizing-lammps-snapshots" title="Permalink to this headline">¶</a></h2>
+<p>LAMMPS itself does not do visualization, but snapshots from LAMMPS
+simulations can be visualized (and analyzed) in a variety of ways.</p>
+<p>LAMMPS snapshots are created by the <a class="reference internal" href="dump.html"><em>dump</em></a> command which can
 create files in several formats.  The native LAMMPS dump format is a
-text file (see "dump atom" or "dump custom") which can be visualized
-by the <A HREF = "Section_tools.html#xmovie">xmovie</A> program, included with the
+text file (see &#8220;dump atom&#8221; or &#8220;dump custom&#8221;) which can be visualized
+by the <a class="reference internal" href="Section_tools.html#xmovie"><span>xmovie</span></a> program, included with the
 LAMMPS package.  This produces simple, fast 2d projections of 3d
 systems, and can be useful for rapid debugging of simulation geometry
-and atom trajectories.
-</P>
-<P>Several programs included with LAMMPS as auxiliary tools can convert
+and atom trajectories.</p>
+<p>Several programs included with LAMMPS as auxiliary tools can convert
 native LAMMPS dump files to other formats.  See the
-<A HREF = "Section_tools.html">Section_tools</A> doc page for details.  The first is
-the <A HREF = "Section_tools.html#charmm">ch2lmp tool</A>, which contains a
+<a class="reference internal" href="Section_tools.html"><em>Section_tools</em></a> doc page for details.  The first is
+the <a class="reference internal" href="Section_tools.html#charmm"><span>ch2lmp tool</span></a>, which contains a
 lammps2pdb Perl script which converts LAMMPS dump files into PDB
-files.  The second is the <A HREF = "Section_tools.html#arc">lmp2arc tool</A> which
-converts LAMMPS dump files into Accelrys' Insight MD program files.
-The third is the <A HREF = "Section_tools.html#cfg">lmp2cfg tool</A> which converts
+files.  The second is the <a class="reference internal" href="Section_tools.html#arc"><span>lmp2arc tool</span></a> which
+converts LAMMPS dump files into Accelrys&#8217; Insight MD program files.
+The third is the <a class="reference internal" href="Section_tools.html#cfg"><span>lmp2cfg tool</span></a> which converts
 LAMMPS dump files into CFG files which can be read into the
-<A HREF = "http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</A> visualizer.
-</P>
-<P>A Python-based toolkit distributed by our group can read native LAMMPS
+<a class="reference external" href="http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</a> visualizer.</p>
+<p>A Python-based toolkit distributed by our group can read native LAMMPS
 dump files, including custom dump files with additional columns of
 user-specified atom information, and convert them to various formats
-or pipe them into visualization software directly.  See the <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py
-WWW site</A> for details.  Specifically, Pizza.py can convert
-LAMMPS dump files into PDB, XYZ, <A HREF = "http://www.ensight.com">Ensight</A>, and VTK formats.
+or pipe them into visualization software directly.  See the <a class="reference external" href="http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py WWW site</a> for details.  Specifically, Pizza.py can convert
+LAMMPS dump files into PDB, XYZ, <a class="reference external" href="http://www.ensight.com">Ensight</a>, and VTK formats.
 Pizza.py can pipe LAMMPS dump files directly into the Raster3d and
 RasMol visualization programs.  Pizza.py has tools that do interactive
 3d OpenGL visualization and one that creates SVG images of dump file
-snapshots.
-</P>
-<P>LAMMPS can create XYZ files directly (via "dump xyz") which is a
+snapshots.</p>
+<p>LAMMPS can create XYZ files directly (via &#8220;dump xyz&#8221;) which is a
 simple text-based file format used by many visualization programs
-including <A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD</A>.
-</P>
-<P>LAMMPS can create DCD files directly (via "dump dcd") which can be
-read by <A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD</A> in conjunction with a CHARMM PSF file.  Using this
+including <a class="reference external" href="http://www.ks.uiuc.edu/Research/vmd">VMD</a>.</p>
+<p>LAMMPS can create DCD files directly (via &#8220;dump dcd&#8221;) which can be
+read by <a class="reference external" href="http://www.ks.uiuc.edu/Research/vmd">VMD</a> in conjunction with a CHARMM PSF file.  Using this
 form of output avoids the need to convert LAMMPS snapshots to PDB
-files.  See the <A HREF = "dump.html">dump</A> command for more information on DCD
-files.
-</P>
-<P>LAMMPS can create XTC files directly (via "dump xtc") which is GROMACS
-file format which can also be read by <A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD</A> for visualization.
-See the <A HREF = "dump.html">dump</A> command for more information on XTC files.
-</P>
-
-
-
-
-
-
-
-
-<HR>
-
-<A NAME = "howto_12"></A><H4>6.12 Triclinic (non-orthogonal) simulation boxes 
-</H4>
-<P>By default, LAMMPS uses an orthogonal simulation box to encompass the
-particles.  The <A HREF = "boundary.html">boundary</A> command sets the boundary
+files.  See the <a class="reference internal" href="dump.html"><em>dump</em></a> command for more information on DCD
+files.</p>
+<p>LAMMPS can create XTC files directly (via &#8220;dump xtc&#8221;) which is GROMACS
+file format which can also be read by <a class="reference external" href="http://www.ks.uiuc.edu/Research/vmd">VMD</a> for visualization.
+See the <a class="reference internal" href="dump.html"><em>dump</em></a> command for more information on XTC files.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="triclinic-non-orthogonal-simulation-boxes">
+<span id="howto-12"></span><h2>6.12. Triclinic (non-orthogonal) simulation boxes<a class="headerlink" href="#triclinic-non-orthogonal-simulation-boxes" title="Permalink to this headline">¶</a></h2>
+<p>By default, LAMMPS uses an orthogonal simulation box to encompass the
+particles.  The <a class="reference internal" href="boundary.html"><em>boundary</em></a> command sets the boundary
 conditions of the box (periodic, non-periodic, etc).  The orthogonal
-box has its "origin" at (xlo,ylo,zlo) and is defined by 3 edge vectors
-starting from the origin given by <B>a</B> = (xhi-xlo,0,0); <B>b</B> =
-(0,yhi-ylo,0); <B>c</B> = (0,0,zhi-zlo).  The 6 parameters
+box has its &#8220;origin&#8221; at (xlo,ylo,zlo) and is defined by 3 edge vectors
+starting from the origin given by <strong>a</strong> = (xhi-xlo,0,0); <strong>b</strong> =
+(0,yhi-ylo,0); <strong>c</strong> = (0,0,zhi-zlo).  The 6 parameters
 (xlo,xhi,ylo,yhi,zlo,zhi) are defined at the time the simulation box
-is created, e.g. by the <A HREF = "create_box.html">create_box</A> or
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+is created, e.g. by the <a class="reference internal" href="create_box.html"><em>create_box</em></a> or
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
 commands.  Additionally, LAMMPS defines box size parameters lx,ly,lz
 where lx = xhi-xlo, and similarly in the y and z dimensions.  The 6
-parameters, as well as lx,ly,lz, can be output via the <A HREF = "thermo_style.html">thermo_style
-custom</A> command.
-</P>
-<P>LAMMPS also allows simulations to be performed in triclinic
+parameters, as well as lx,ly,lz, can be output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command.</p>
+<p>LAMMPS also allows simulations to be performed in triclinic
 (non-orthogonal) simulation boxes shaped as a parallelepiped with
-triclinic symmetry.  The parallelepiped has its "origin" at
+triclinic symmetry.  The parallelepiped has its &#8220;origin&#8221; at
 (xlo,ylo,zlo) and is defined by 3 edge vectors starting from the
-origin given by <B>a</B> = (xhi-xlo,0,0); <B>b</B> = (xy,yhi-ylo,0); <B>c</B> =
-(xz,yz,zhi-zlo).  <I>xy,xz,yz</I> can be 0.0 or positive or negative values
-and are called "tilt factors" because they are the amount of
+origin given by <strong>a</strong> = (xhi-xlo,0,0); <strong>b</strong> = (xy,yhi-ylo,0); <strong>c</strong> =
+(xz,yz,zhi-zlo).  <em>xy,xz,yz</em> can be 0.0 or positive or negative values
+and are called &#8220;tilt factors&#8221; because they are the amount of
 displacement applied to faces of an originally orthogonal box to
 transform it into the parallelepiped.  In LAMMPS the triclinic
-simulation box edge vectors <B>a</B>, <B>b</B>, and <B>c</B> cannot be arbitrary
-vectors.  As indicated, <B>a</B> must lie on the positive x axis.  <B>b</B> must
-lie in the xy plane, with strictly positive y component. <B>c</B> may have
+simulation box edge vectors <strong>a</strong>, <strong>b</strong>, and <strong>c</strong> cannot be arbitrary
+vectors.  As indicated, <strong>a</strong> must lie on the positive x axis.  <strong>b</strong> must
+lie in the xy plane, with strictly positive y component. <strong>c</strong> may have
 any orientation with strictly positive z component.  The requirement
-that <B>a</B>, <B>b</B>, and <B>c</B> have strictly positive x, y, and z components,
-respectively, ensures that <B>a</B>, <B>b</B>, and <B>c</B> form a complete
+that <strong>a</strong>, <strong>b</strong>, and <strong>c</strong> have strictly positive x, y, and z components,
+respectively, ensures that <strong>a</strong>, <strong>b</strong>, and <strong>c</strong> form a complete
 right-handed basis.  These restrictions impose no loss of generality,
 since it is possible to rotate/invert any set of 3 crystal basis
-vectors so that they conform to the restrictions.
-</P>
-<P>For example, assume that the 3 vectors <B>A</B>,<B>B</B>,<B>C</B> are the edge
+vectors so that they conform to the restrictions.</p>
+<p>For example, assume that the 3 vectors <strong>A</strong>,**B**,**C** are the edge
 vectors of a general parallelepiped, where there is no restriction on
-<B>A</B>,<B>B</B>,<B>C</B> other than they form a complete right-handed basis i.e.
-<B>A</B> x <B>B</B> . <B>C</B> > 0.  The equivalent LAMMPS <B>a</B>,<B>b</B>,<B>c</B> are a linear
-rotation of <B>A</B>, <B>B</B>, and <B>C</B> and can be computed as follows:
-</P>
-<CENTER><IMG SRC = "Eqs/transform.jpg">
-</CENTER>
-<P>where A = |<B>A</B>| indicates the scalar length of <B>A</B>. The ^ hat symbol
-indicates the corresponding unit vector. <I>beta</I> and <I>gamma</I> are angles
-between the vectors described below. Note that by construction, 
-<B>a</B>, <B>b</B>, and <B>c</B> have strictly positive x, y, and z components, respectively.
+<strong>A</strong>,**B**,**C** other than they form a complete right-handed basis i.e.
+<strong>A</strong> x <strong>B</strong> . <strong>C</strong> &gt; 0.  The equivalent LAMMPS <strong>a</strong>,**b**,**c** are a linear
+rotation of <strong>A</strong>, <strong>B</strong>, and <strong>C</strong> and can be computed as follows:</p>
+<img alt="_images/transform.jpg" class="align-center" src="_images/transform.jpg" />
+<p>where A = <a href="#id71"><span class="problematic" id="id72">|**A**|</span></a> indicates the scalar length of <strong>A</strong>. The ^ hat symbol
+indicates the corresponding unit vector. <em>beta</em> and <em>gamma</em> are angles
+between the vectors described below. Note that by construction,
+<strong>a</strong>, <strong>b</strong>, and <strong>c</strong> have strictly positive x, y, and z components, respectively.
 If it should happen that
-<B>A</B>, <B>B</B>, and <B>C</B> form a left-handed basis, then the above equations
-are not valid for <B>c</B>. In this case, it is necessary
+<strong>A</strong>, <strong>B</strong>, and <strong>C</strong> form a left-handed basis, then the above equations
+are not valid for <strong>c</strong>. In this case, it is necessary
 to first apply an inversion. This can be achieved
-by interchanging two basis vectors or by changing the sign of one of them.
-</P>
-<P>For consistency, the same rotation/inversion applied to the basis vectors
-must also be applied to atom positions, velocities, 
+by interchanging two basis vectors or by changing the sign of one of them.</p>
+<p>For consistency, the same rotation/inversion applied to the basis vectors
+must also be applied to atom positions, velocities,
 and any other vector quantities.
-This can be conveniently achieved by first converting to 
+This can be conveniently achieved by first converting to
 fractional coordinates in the
 old basis and then converting to distance coordinates in the new basis.
-The transformation is given by the following equation:
-</P>
-<CENTER><IMG SRC = "Eqs/rotate.jpg">
-</CENTER>
-<P>where <I>V</I> is the volume of the box, <B>X</B> is the original vector quantity and 
-<B>x</B> is the vector in the LAMMPS basis. 
-</P>
-<P>There is no requirement that a triclinic box be periodic in any
+The transformation is given by the following equation:</p>
+<img alt="_images/rotate.jpg" class="align-center" src="_images/rotate.jpg" />
+<p>where <em>V</em> is the volume of the box, <strong>X</strong> is the original vector quantity and
+<strong>x</strong> is the vector in the LAMMPS basis.</p>
+<p>There is no requirement that a triclinic box be periodic in any
 dimension, though it typically should be in at least the 2nd dimension
 of the tilt (y in xy) if you want to enforce a shift in periodic
 boundary conditions across that boundary.  Some commands that work
-with triclinic boxes, e.g. the <A HREF = "fix_deform.html">fix deform</A> and <A HREF = "fix_nh.html">fix
-npt</A> commands, require periodicity or non-shrink-wrap
+with triclinic boxes, e.g. the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> and <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> commands, require periodicity or non-shrink-wrap
 boundary conditions in specific dimensions.  See the command doc pages
-for details.
-</P>
-<P>The 9 parameters (xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz) are defined at the
+for details.</p>
+<p>The 9 parameters (xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz) are defined at the
 time the simluation box is created.  This happens in one of 3 ways.
-If the <A HREF = "create_box.html">create_box</A> command is used with a region of
-style <I>prism</I>, then a triclinic box is setup.  See the
-<A HREF = "region.html">region</A> command for details.  If the
-<A HREF = "read_data.html">read_data</A> command is used to define the simulation
-box, and the header of the data file contains a line with the "xy xz
-yz" keyword, then a triclinic box is setup.  See the
-<A HREF = "read_data.html">read_data</A> command for details.  Finally, if the
-<A HREF = "read_restart.html">read_restart</A> command reads a restart file which
+If the <a class="reference internal" href="create_box.html"><em>create_box</em></a> command is used with a region of
+style <em>prism</em>, then a triclinic box is setup.  See the
+<a class="reference internal" href="region.html"><em>region</em></a> command for details.  If the
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command is used to define the simulation
+box, and the header of the data file contains a line with the &#8220;xy xz
+yz&#8221; keyword, then a triclinic box is setup.  See the
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command for details.  Finally, if the
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command reads a restart file which
 was written from a simulation using a triclinic box, then a triclinic
-box will be setup for the restarted simulation.
-</P>
-<P>Note that you can define a triclinic box with all 3 tilt factors =
+box will be setup for the restarted simulation.</p>
+<p>Note that you can define a triclinic box with all 3 tilt factors =
 0.0, so that it is initially orthogonal.  This is necessary if the box
-will become non-orthogonal, e.g. due to the <A HREF = "fix_nh.html">fix npt</A> or
-<A HREF = "fix_deform.html">fix deform</A> commands.  Alternatively, you can use the
-<A HREF = "change_box.html">change_box</A> command to convert a simulation box from
-orthogonal to triclinic and vice versa.
-</P>
-<P>As with orthogonal boxes, LAMMPS defines triclinic box size parameters
+will become non-orthogonal, e.g. due to the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> or
+<a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> commands.  Alternatively, you can use the
+<a class="reference internal" href="change_box.html"><em>change_box</em></a> command to convert a simulation box from
+orthogonal to triclinic and vice versa.</p>
+<p>As with orthogonal boxes, LAMMPS defines triclinic box size parameters
 lx,ly,lz where lx = xhi-xlo, and similarly in the y and z dimensions.
 The 9 parameters, as well as lx,ly,lz, can be output via the
-<A HREF = "thermo_style.html">thermo_style custom</A> command.
-</P>
-<P>To avoid extremely tilted boxes (which would be computationally
+<a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command.</p>
+<p>To avoid extremely tilted boxes (which would be computationally
 inefficient), LAMMPS normally requires that no tilt factor can skew
 the box more than half the distance of the parallel box length, which
 is the 1st dimension in the tilt factor (x for xz).  This is required
 both when the simulation box is created, e.g. via the
-<A HREF = "create_box.html">create_box</A> or <A HREF = "read_data.html">read_data</A> commands,
+<a class="reference internal" href="create_box.html"><em>create_box</em></a> or <a class="reference internal" href="read_data.html"><em>read_data</em></a> commands,
 as well as when the box shape changes dynamically during a simulation,
-e.g. via the <A HREF = "fix_deform.html">fix deform</A> or <A HREF = "fix_nh.html">fix npt</A>
-commands.
-</P>
-<P>For example, if xlo = 2 and xhi = 12, then the x box length is 10 and
+e.g. via the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> or <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>
+commands.</p>
+<p>For example, if xlo = 2 and xhi = 12, then the x box length is 10 and
 the xy tilt factor must be between -5 and 5.  Similarly, both xz and
 yz must be between -(xhi-xlo)/2 and +(yhi-ylo)/2.  Note that this is
 not a limitation, since if the maximum tilt factor is 5 (as in this
 example), then configurations with tilt = ..., -15, -5, 5, 15, 25,
 ... are geometrically all equivalent.  If the box tilt exceeds this
-limit during a dynamics run (e.g. via the <A HREF = "fix_deform.html">fix deform</A>
-command), then the box is "flipped" to an equivalent shape with a tilt
-factor within the bounds, so the run can continue.  See the <A HREF = "fix_deform.html">fix
-deform</A> doc page for further details.
-</P>
-<P>One exception to this rule is if the 1st dimension in the tilt
+limit during a dynamics run (e.g. via the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a>
+command), then the box is &#8220;flipped&#8221; to an equivalent shape with a tilt
+factor within the bounds, so the run can continue.  See the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> doc page for further details.</p>
+<p>One exception to this rule is if the 1st dimension in the tilt
 factor (x for xy) is non-periodic.  In that case, the limits on the
 tilt factor are not enforced, since flipping the box in that dimension
 does not change the atom positions due to non-periodicity.  In this
 mode, if you tilt the system to extreme angles, the simulation will
-simply become inefficient, due to the highly skewed simulation box.
-</P>
-<P>The limitation on not creating a simulation box with a tilt factor
+simply become inefficient, due to the highly skewed simulation box.</p>
+<p>The limitation on not creating a simulation box with a tilt factor
 skewing the box more than half the distance of the parallel box length
-can be overridden via the <A HREF = "box.html">box</A> command.  Setting the <I>tilt</I>
-keyword to <I>large</I> allows any tilt factors to be specified.
-</P>
-<P>Box flips that may occur using the <A HREF = "fix_deform.html">fix deform</A> or
-<A HREF = "fix_nh.html">fix npt</A> commands can be turned off using the <I>flip no</I>
-option with either of the commands.
-</P>
-<P>Note that if a simulation box has a large tilt factor, LAMMPS will run
+can be overridden via the <a class="reference internal" href="box.html"><em>box</em></a> command.  Setting the <em>tilt</em>
+keyword to <em>large</em> allows any tilt factors to be specified.</p>
+<p>Box flips that may occur using the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> or
+<a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> commands can be turned off using the <em>flip no</em>
+option with either of the commands.</p>
+<p>Note that if a simulation box has a large tilt factor, LAMMPS will run
 less efficiently, due to the large volume of communication needed to
-acquire ghost atoms around a processor's irregular-shaped sub-domain.
+acquire ghost atoms around a processor&#8217;s irregular-shaped sub-domain.
 For extreme values of tilt, LAMMPS may also lose atoms and generate an
-error.
-</P>
-<P>Triclinic crystal structures are often defined using three lattice
-constants <I>a</I>, <I>b</I>, and <I>c</I>, and three angles <I>alpha</I>, <I>beta</I> and
-<I>gamma</I>. Note that in this nomenclature, the a, b, and c lattice
-constants are the scalar lengths of the edge vectors <B>a</B>, <B>b</B>, and <B>c</B>
+error.</p>
+<p>Triclinic crystal structures are often defined using three lattice
+constants <em>a</em>, <em>b</em>, and <em>c</em>, and three angles <em>alpha</em>, <em>beta</em> and
+<em>gamma</em>. Note that in this nomenclature, the a, b, and c lattice
+constants are the scalar lengths of the edge vectors <strong>a</strong>, <strong>b</strong>, and <strong>c</strong>
 defined above.  The relationship between these 6 quantities
 (a,b,c,alpha,beta,gamma) and the LAMMPS box sizes (lx,ly,lz) =
-(xhi-xlo,yhi-ylo,zhi-zlo) and tilt factors (xy,xz,yz) is as follows:
-</P>
-<CENTER><IMG SRC = "Eqs/box.jpg">
-</CENTER>
-<P>The inverse relationship can be written as follows:
-</P>
-<CENTER><IMG SRC = "Eqs/box_inverse.jpg">
-</CENTER>
-<P>The values of <I>a</I>, <I>b</I>, <I>c</I> , <I>alpha</I>, <I>beta</I> , and <I>gamma</I> can be printed 
-out or accessed by computes using the 
-<A HREF = "thermo_style.html">thermo_style custom</A> keywords 
-<I>cella</I>, <I>cellb</I>, <I>cellc</I>, <I>cellalpha</I>, <I>cellbeta</I>, <I>cellgamma</I>,
-respectively. 
-</P>
-<P>As discussed on the <A HREF = "dump.html">dump</A> command doc page, when the BOX
+(xhi-xlo,yhi-ylo,zhi-zlo) and tilt factors (xy,xz,yz) is as follows:</p>
+<img alt="_images/box.jpg" class="align-center" src="_images/box.jpg" />
+<p>The inverse relationship can be written as follows:</p>
+<img alt="_images/box_inverse.jpg" class="align-center" src="_images/box_inverse.jpg" />
+<p>The values of <em>a</em>, <em>b</em>, <em>c</em> , <em>alpha</em>, <em>beta</em> , and <em>gamma</em> can be printed
+out or accessed by computes using the
+<a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> keywords
+<em>cella</em>, <em>cellb</em>, <em>cellc</em>, <em>cellalpha</em>, <em>cellbeta</em>, <em>cellgamma</em>,
+respectively.</p>
+<p>As discussed on the <a class="reference internal" href="dump.html"><em>dump</em></a> command doc page, when the BOX
 BOUNDS for a snapshot is written to a dump file for a triclinic box,
 an orthogonal bounding box which encloses the triclinic simulation box
 is output, along with the 3 tilt factors (xy, xz, yz) of the triclinic
-box, formatted as follows:
-</P>
-<PRE>ITEM: BOX BOUNDS xy xz yz
+box, formatted as follows:</p>
+<div class="highlight-python"><div class="highlight"><pre>ITEM: BOX BOUNDS xy xz yz
 xlo_bound xhi_bound xy
 ylo_bound yhi_bound xz
-zlo_bound zhi_bound yz 
-</PRE>
-<P>This bounding box is convenient for many visualization programs and is
+zlo_bound zhi_bound yz
+</pre></div>
+</div>
+<p>This bounding box is convenient for many visualization programs and is
 calculated from the 9 triclinic box parameters
-(xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz) as follows:
-</P>
-<PRE>xlo_bound = xlo + MIN(0.0,xy,xz,xy+xz)
-xhi_bound = xhi + MAX(0.0,xy,xz,xy+xz)
-ylo_bound = ylo + MIN(0.0,yz)
-yhi_bound = yhi + MAX(0.0,yz)
-zlo_bound = zlo
-zhi_bound = zhi 
-</PRE>
-<P>These formulas can be inverted if you need to convert the bounding box
+(xlo,xhi,ylo,yhi,zlo,zhi,xy,xz,yz) as follows:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">xlo_bound</span> <span class="o">=</span> <span class="n">xlo</span> <span class="o">+</span> <span class="n">MIN</span><span class="p">(</span><span class="mf">0.0</span><span class="p">,</span><span class="n">xy</span><span class="p">,</span><span class="n">xz</span><span class="p">,</span><span class="n">xy</span><span class="o">+</span><span class="n">xz</span><span class="p">)</span>
+<span class="n">xhi_bound</span> <span class="o">=</span> <span class="n">xhi</span> <span class="o">+</span> <span class="n">MAX</span><span class="p">(</span><span class="mf">0.0</span><span class="p">,</span><span class="n">xy</span><span class="p">,</span><span class="n">xz</span><span class="p">,</span><span class="n">xy</span><span class="o">+</span><span class="n">xz</span><span class="p">)</span>
+<span class="n">ylo_bound</span> <span class="o">=</span> <span class="n">ylo</span> <span class="o">+</span> <span class="n">MIN</span><span class="p">(</span><span class="mf">0.0</span><span class="p">,</span><span class="n">yz</span><span class="p">)</span>
+<span class="n">yhi_bound</span> <span class="o">=</span> <span class="n">yhi</span> <span class="o">+</span> <span class="n">MAX</span><span class="p">(</span><span class="mf">0.0</span><span class="p">,</span><span class="n">yz</span><span class="p">)</span>
+<span class="n">zlo_bound</span> <span class="o">=</span> <span class="n">zlo</span>
+<span class="n">zhi_bound</span> <span class="o">=</span> <span class="n">zhi</span>
+</pre></div>
+</div>
+<p>These formulas can be inverted if you need to convert the bounding box
 back into the triclinic box parameters, e.g. xlo = xlo_bound -
-MIN(0.0,xy,xz,xy+xz).
-</P>
-<P>One use of triclinic simulation boxes is to model solid-state crystals
-with triclinic symmetry.  The <A HREF = "lattice.html">lattice</A> command can be
+MIN(0.0,xy,xz,xy+xz).</p>
+<p>One use of triclinic simulation boxes is to model solid-state crystals
+with triclinic symmetry.  The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command can be
 used with non-orthogonal basis vectors to define a lattice that will
 tile a triclinic simulation box via the
-<A HREF = "create_atoms.html">create_atoms</A> command.
-</P>
-<P>A second use is to run Parinello-Rahman dyanamics via the <A HREF = "fix_nh.html">fix
-npt</A> command, which will adjust the xy, xz, yz tilt
+<a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command.</p>
+<p>A second use is to run Parinello-Rahman dyanamics via the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> command, which will adjust the xy, xz, yz tilt
 factors to compensate for off-diagonal components of the pressure
-tensor.  The analalog for an <A HREF = "minimize.html">energy minimization</A> is
-the <A HREF = "fix_box_relax.html">fix box/relax</A> command.
-</P>
-<P>A third use is to shear a bulk solid to study the response of the
-material.  The <A HREF = "fix_deform.html">fix deform</A> command can be used for
+tensor.  The analalog for an <a class="reference internal" href="minimize.html"><em>energy minimization</em></a> is
+the <a class="reference internal" href="fix_box_relax.html"><em>fix box/relax</em></a> command.</p>
+<p>A third use is to shear a bulk solid to study the response of the
+material.  The <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> command can be used for
 this purpose.  It allows dynamic control of the xy, xz, yz tilt
 factors as a simulation runs.  This is discussed in the next section
-on non-equilibrium MD (NEMD) simulations.
-</P>
-<HR>
-
-<A NAME = "howto_13"></A><H4>6.13 NEMD simulations 
-</H4>
-<P>Non-equilibrium molecular dynamics or NEMD simulations are typically
-used to measure a fluid's rheological properties such as viscosity.
+on non-equilibrium MD (NEMD) simulations.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="nemd-simulations">
+<span id="howto-13"></span><h2>6.13. NEMD simulations<a class="headerlink" href="#nemd-simulations" title="Permalink to this headline">¶</a></h2>
+<p>Non-equilibrium molecular dynamics or NEMD simulations are typically
+used to measure a fluid&#8217;s rheological properties such as viscosity.
 In LAMMPS, such simulations can be performed by first setting up a
-non-orthogonal simulation box (see the preceding Howto section).
-</P>
-<P>A shear strain can be applied to the simulation box at a desired
-strain rate by using the <A HREF = "fix_deform.html">fix deform</A> command.  The
-<A HREF = "fix_nvt_sllod.html">fix nvt/sllod</A> command can be used to thermostat
+non-orthogonal simulation box (see the preceding Howto section).</p>
+<p>A shear strain can be applied to the simulation box at a desired
+strain rate by using the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> command.  The
+<a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a> command can be used to thermostat
 the sheared fluid and integrate the SLLOD equations of motion for the
-system.  Fix nvt/sllod uses <A HREF = "compute_temp_deform.html">compute
-temp/deform</A> to compute a thermal temperature
+system.  Fix nvt/sllod uses <a class="reference internal" href="compute_temp_deform.html"><em>compute temp/deform</em></a> to compute a thermal temperature
 by subtracting out the streaming velocity of the shearing atoms.  The
 velocity profile or other properties of the fluid can be monitored via
-the <A HREF = "fix_ave_spatial.html">fix ave/spatial</A> command.
-</P>
-<P>As discussed in the previous section on non-orthogonal simulation
+the <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a> command.</p>
+<p>As discussed in the previous section on non-orthogonal simulation
 boxes, the amount of tilt or skew that can be applied is limited by
 LAMMPS for computational efficiency to be 1/2 of the parallel box
-length.  However, <A HREF = "fix_deform.html">fix deform</A> can continuously strain
-a box by an arbitrary amount.  As discussed in the <A HREF = "fix_deform.html">fix
-deform</A> command, when the tilt value reaches a limit,
+length.  However, <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> can continuously strain
+a box by an arbitrary amount.  As discussed in the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> command, when the tilt value reaches a limit,
 the box is flipped to the opposite limit which is an equivalent tiling
 of periodic space.  The strain rate can then continue to change as
 before.  In a long NEMD simulation these box re-shaping events may
-occur many times.
-</P>
-<P>In a NEMD simulation, the "remap" option of <A HREF = "fix_deform.html">fix
-deform</A> should be set to "remap v", since that is what
-<A HREF = "fix_nvt_sllod.html">fix nvt/sllod</A> assumes to generate a velocity
-profile consistent with the applied shear strain rate.
-</P>
-<P>An alternative method for calculating viscosities is provided via the
-<A HREF = "fix_viscosity.html">fix viscosity</A> command.
-</P>
-<HR>
-
-<A NAME = "howto_14"></A><H4>6.14 Finite-size spherical and aspherical particles 
-</H4>
-<P>Typical MD models treat atoms or particles as point masses.  Sometimes
+occur many times.</p>
+<p>In a NEMD simulation, the &#8220;remap&#8221; option of <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> should be set to &#8220;remap v&#8221;, since that is what
+<a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a> assumes to generate a velocity
+profile consistent with the applied shear strain rate.</p>
+<p>An alternative method for calculating viscosities is provided via the
+<a class="reference internal" href="fix_viscosity.html"><em>fix viscosity</em></a> command.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="finite-size-spherical-and-aspherical-particles">
+<span id="howto-14"></span><h2>6.14. Finite-size spherical and aspherical particles<a class="headerlink" href="#finite-size-spherical-and-aspherical-particles" title="Permalink to this headline">¶</a></h2>
+<p>Typical MD models treat atoms or particles as point masses.  Sometimes
 it is desirable to have a model with finite-size particles such as
 spheroids or ellipsoids or generalized aspherical bodies.  The
 difference is that such particles have a moment of inertia, rotational
 energy, and angular momentum.  Rotation is induced by torque coming
-from interactions with other particles.
-</P>
-<P>LAMMPS has several options for running simulations with these kinds of
-particles.  The following aspects are discussed in turn:
-</P>
-<UL><LI>atom styles
-<LI>pair potentials
-<LI>time integration
-<LI>computes, thermodynamics, and dump output
-<LI>rigid bodies composed of finite-size particles 
-</UL>
-<P>Example input scripts for these kinds of models are in the body,
+from interactions with other particles.</p>
+<p>LAMMPS has several options for running simulations with these kinds of
+particles.  The following aspects are discussed in turn:</p>
+<ul class="simple">
+<li>atom styles</li>
+<li>pair potentials</li>
+<li>time integration</li>
+<li>computes, thermodynamics, and dump output</li>
+<li>rigid bodies composed of finite-size particles</li>
+</ul>
+<p>Example input scripts for these kinds of models are in the body,
 colloid, dipole, ellipse, line, peri, pour, and tri directories of the
-<A HREF = "Section_example.html">examples directory</A> in the LAMMPS distribution.
-</P>
-<H5>Atom styles 
-</H5>
-<P>There are several <A HREF = "atom_style.html">atom styles</A> that allow for
+<a class="reference internal" href="Section_example.html"><em>examples directory</em></a> in the LAMMPS distribution.</p>
+<div class="section" id="atom-styles">
+<h3>6.14.1. Atom styles<a class="headerlink" href="#atom-styles" title="Permalink to this headline">¶</a></h3>
+<p>There are several <a class="reference internal" href="atom_style.html"><em>atom styles</em></a> that allow for
 definition of finite-size particles: sphere, dipole, ellipsoid, line,
-tri, peri, and body.
-</P>
-<P>The sphere style defines particles that are spheriods and each
+tri, peri, and body.</p>
+<p>The sphere style defines particles that are spheriods and each
 particle can have a unique diameter and mass (or density).  These
 particles store an angular velocity (omega) and can be acted upon by
-torque.  The "set" command can be used to modify the diameter and mass
-of individual particles, after then are created.
-</P>
-<P>The dipole style does not actually define finite-size particles, but
+torque.  The &#8220;set&#8221; command can be used to modify the diameter and mass
+of individual particles, after then are created.</p>
+<p>The dipole style does not actually define finite-size particles, but
 is often used in conjunction with spherical particles, via a command
-like
-</P>
-<PRE>atom_style hybrid sphere dipole 
-</PRE>
-<P>This is because when dipoles interact with each other, they induce
+like</p>
+<div class="highlight-python"><div class="highlight"><pre>atom_style hybrid sphere dipole
+</pre></div>
+</div>
+<p>This is because when dipoles interact with each other, they induce
 torques, and a particle must be finite-size (i.e. have a moment of
-inertia) in order to respond and rotate.  See the <A HREF = "atom_style.html">atom_style
-dipole</A> command for details.  The "set" command can be
+inertia) in order to respond and rotate.  See the <a class="reference internal" href="atom_style.html"><em>atom_style dipole</em></a> command for details.  The &#8220;set&#8221; command can be
 used to modify the orientation and length of the dipole moment of
-individual particles, after then are created.
-</P>
-<P>The ellipsoid style defines particles that are ellipsoids and thus can
+individual particles, after then are created.</p>
+<p>The ellipsoid style defines particles that are ellipsoids and thus can
 be aspherical.  Each particle has a shape, specified by 3 diameters,
 and mass (or density).  These particles store an angular momentum and
 their orientation (quaternion), and can be acted upon by torque.  They
 do not store an angular velocity (omega), which can be in a different
 direction than angular momentum, rather they compute it as needed.
-The "set" command can be used to modify the diameter, orientation, and
+The &#8220;set&#8221; command can be used to modify the diameter, orientation, and
 mass of individual particles, after then are created.  It also has a
-brief explanation of what quaternions are.
-</P>
-<P>The line style defines line segment particles with two end points and
+brief explanation of what quaternions are.</p>
+<p>The line style defines line segment particles with two end points and
 a mass (or density).  They can be used in 2d simulations, and they can
 be joined together to form rigid bodies which represent arbitrary
-polygons.
-</P>
-<P>The tri style defines triangular particles with three corner points
+polygons.</p>
+<p>The tri style defines triangular particles with three corner points
 and a mass (or density).  They can be used in 3d simulations, and they
 can be joined together to form rigid bodies which represent arbitrary
-particles with a triangulated surface.
-</P>
-<P>The peri style is used with <A HREF = "pair_peri.html">Peridynamic models</A> and
+particles with a triangulated surface.</p>
+<p>The peri style is used with <a class="reference internal" href="pair_peri.html"><em>Peridynamic models</em></a> and
 defines particles as having a volume, that is used internally in the
-<A HREF = "pair_peri.html">pair_style peri</A> potentials.
-</P>
-<P>The body style allows for definition of particles which can represent
+<a class="reference internal" href="pair_peri.html"><em>pair_style peri</em></a> potentials.</p>
+<p>The body style allows for definition of particles which can represent
 complex entities, such as surface meshes of discrete points,
 collections of sub-particles, deformable objects, etc.  The body style
-is discussed in more detail on the <A HREF = "body.html">body</A> doc page.
-</P>
-<P>Note that if one of these atom styles is used (or multiple styles via
-the <A HREF = "atom_style.html">atom_style hybrid</A> command), not all particles in
-the system are required to be finite-size or aspherical.
-</P>
-<P>For example, in the ellipsoid style, if the 3 shape parameters are set
+is discussed in more detail on the <a class="reference internal" href="body.html"><em>body</em></a> doc page.</p>
+<p>Note that if one of these atom styles is used (or multiple styles via
+the <a class="reference internal" href="atom_style.html"><em>atom_style hybrid</em></a> command), not all particles in
+the system are required to be finite-size or aspherical.</p>
+<p>For example, in the ellipsoid style, if the 3 shape parameters are set
 to the same value, the particle will be a sphere rather than an
 ellipsoid.  If the 3 shape parameters are all set to 0.0 or if the
 diameter is set to 0.0, it will be a point particle.  In the line or
 tri style, if the lineflag or triflag is specified as 0, then it
-will be a point particle.
-</P>
-<P>Some of the pair styles used to compute pairwise interactions between
+will be a point particle.</p>
+<p>Some of the pair styles used to compute pairwise interactions between
 finite-size particles also compute the correct interaction with point
 particles as well, e.g. the interaction between a point particle and a
 finite-size particle or between two point particles.  If necessary,
-<A HREF = "pair_hybrid.html">pair_style hybrid</A> can be used to insure the correct
+<a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a> can be used to insure the correct
 interactions are computed for the appropriate style of interactions.
 Likewise, using groups to partition particles (ellipsoids versus
 spheres versus point particles) will allow you to use the appropriate
 time integrators and temperature computations for each class of
-particles.  See the doc pages for various commands for details.
-</P>
-<P>Also note that for <A HREF = "dimension.html">2d simulations</A>, atom styles sphere
+particles.  See the doc pages for various commands for details.</p>
+<p>Also note that for <a class="reference internal" href="dimension.html"><em>2d simulations</em></a>, atom styles sphere
 and ellipsoid still use 3d particles, rather than as circular disks or
 ellipses.  This means they have the same moment of inertia as the 3d
 object.  When temperature is computed, the correct degrees of freedom
-are used for rotation in a 2d versus 3d system.
-</P>
-<H5>Pair potentials 
-</H5>
-<P>When a system with finite-size particles is defined, the particles
+are used for rotation in a 2d versus 3d system.</p>
+</div>
+<div class="section" id="pair-potentials">
+<h3>6.14.2. Pair potentials<a class="headerlink" href="#pair-potentials" title="Permalink to this headline">¶</a></h3>
+<p>When a system with finite-size particles is defined, the particles
 will only rotate and experience torque if the force field computes
-such interactions.  These are the various <A HREF = "pair_style.html">pair
-styles</A> that generate torque:
-</P>
-<UL><LI><A HREF = "pair_gran.html">pair_style gran/history</A>
-<LI><A HREF = "pair_gran.html">pair_style gran/hertzian</A>
-<LI><A HREF = "pair_gran.html">pair_style gran/no_history</A>
-<LI><A HREF = "pair_dipole.html">pair_style dipole/cut</A>
-<LI><A HREF = "pair_gayberne.html">pair_style gayberne</A>
-<LI><A HREF = "pair_resquared.html">pair_style resquared</A>
-<LI><A HREF = "pair_brownian.html">pair_style brownian</A>
-<LI><A HREF = "pair_lubricate.html">pair_style lubricate</A>
-<LI><A HREF = "pair_line_lj.html">pair_style line/lj</A>
-<LI><A HREF = "pair_tri_lj.html">pair_style tri/lj</A>
-<LI><A HREF = "pair_body.html">pair_style body</A> 
-</UL>
-<P>The granular pair styles are used with spherical particles.  The
+such interactions.  These are the various <a class="reference internal" href="pair_style.html"><em>pair styles</em></a> that generate torque:</p>
+<ul class="simple">
+<li><a class="reference internal" href="pair_gran.html"><em>pair_style gran/history</em></a></li>
+<li><a class="reference internal" href="pair_gran.html"><em>pair_style gran/hertzian</em></a></li>
+<li><a class="reference internal" href="pair_gran.html"><em>pair_style gran/no_history</em></a></li>
+<li><a class="reference internal" href="pair_dipole.html"><em>pair_style dipole/cut</em></a></li>
+<li><a class="reference internal" href="pair_gayberne.html"><em>pair_style gayberne</em></a></li>
+<li><a class="reference internal" href="pair_resquared.html"><em>pair_style resquared</em></a></li>
+<li><a class="reference internal" href="pair_brownian.html"><em>pair_style brownian</em></a></li>
+<li><a class="reference internal" href="pair_lubricate.html"><em>pair_style lubricate</em></a></li>
+<li><a class="reference internal" href="pair_line_lj.html"><em>pair_style line/lj</em></a></li>
+<li><a class="reference internal" href="pair_tri_lj.html"><em>pair_style tri/lj</em></a></li>
+<li><a class="reference internal" href="pair_body.html"><em>pair_style body</em></a></li>
+</ul>
+<p>The granular pair styles are used with spherical particles.  The
 dipole pair style is used with the dipole atom style, which could be
 applied to spherical or ellipsoidal particles.  The GayBerne and
 REsquared potentials require ellipsoidal particles, though they will
 also work if the 3 shape parameters are the same (a sphere).  The
 Brownian and lubrication potentials are used with spherical particles.
 The line, tri, and body potentials are used with line segment,
-triangular, and body particles respectively.
-</P>
-<H5>Time integration 
-</H5>
-<P>There are several fixes that perform time integration on finite-size
+triangular, and body particles respectively.</p>
+</div>
+<div class="section" id="time-integration">
+<h3>6.14.3. Time integration<a class="headerlink" href="#time-integration" title="Permalink to this headline">¶</a></h3>
+<p>There are several fixes that perform time integration on finite-size
 spherical particles, meaning the integrators update the rotational
-orientation and angular velocity or angular momentum of the particles:
-</P>
-<UL><LI><A HREF = "fix_nve_sphere.html">fix nve/sphere</A>
-<LI><A HREF = "fix_nvt_sphere.html">fix nvt/sphere</A>
-<LI><A HREF = "fix_npt_sphere.html">fix npt/sphere</A> 
-</UL>
-<P>Likewise, there are 3 fixes that perform time integration on
-ellipsoidal particles:
-</P>
-<UL><LI><A HREF = "fix_nve_asphere.html">fix nve/asphere</A>
-<LI><A HREF = "fix_nvt_asphere.html">fix nvt/asphere</A>
-<LI><A HREF = "fix_npt_asphere.html">fix npt/asphere</A> 
-</UL>
-<P>The advantage of these fixes is that those which thermostat the
+orientation and angular velocity or angular momentum of the particles:</p>
+<ul class="simple">
+<li><a class="reference internal" href="fix_nve_sphere.html"><em>fix nve/sphere</em></a></li>
+<li><a class="reference internal" href="fix_nvt_sphere.html"><em>fix nvt/sphere</em></a></li>
+<li><a class="reference internal" href="fix_npt_sphere.html"><em>fix npt/sphere</em></a></li>
+</ul>
+<p>Likewise, there are 3 fixes that perform time integration on
+ellipsoidal particles:</p>
+<ul class="simple">
+<li><a class="reference internal" href="fix_nve_asphere.html"><em>fix nve/asphere</em></a></li>
+<li><a class="reference internal" href="fix_nvt_asphere.html"><em>fix nvt/asphere</em></a></li>
+<li><a class="reference internal" href="fix_npt_asphere.html"><em>fix npt/asphere</em></a></li>
+</ul>
+<p>The advantage of these fixes is that those which thermostat the
 particles include the rotational degrees of freedom in the temperature
-calculation and thermostatting.  The <A HREF = "fix_langevin">fix langevin</A>
-command can also be used with its <I>omgea</I> or <I>angmom</I> options to
+calculation and thermostatting.  The <a class="reference external" href="fix_langevin">fix langevin</a>
+command can also be used with its <em>omgea</em> or <em>angmom</em> options to
 thermostat the rotational degrees of freedom for spherical or
 ellipsoidal particles.  Other thermostatting fixes only operate on the
-translational kinetic energy of finite-size particles.
-</P>
-<P>These fixes perform constant NVE time integration on line segment,
-triangular, and body particles:
-</P>
-<UL><LI><A HREF = "fix_nve_line.html">fix nve/line</A>
-<LI><A HREF = "fix_nve_tri.html">fix nve/tri</A>
-<LI><A HREF = "fix_nve_body.html">fix nve/body</A> 
-</UL>
-<P>Note that for mixtures of point and finite-size particles, these
-integration fixes can only be used with <A HREF = "group.html">groups</A> which
-contain finite-size particles.
-</P>
-<H5>Computes, thermodynamics, and dump output 
-</H5>
-<P>There are several computes that calculate the temperature or
-rotational energy of spherical or ellipsoidal particles:
-</P>
-<UL><LI><A HREF = "compute_temp_sphere.html">compute temp/sphere</A>
-<LI><A HREF = "compute_temp_asphere.html">compute temp/asphere</A>
-<LI><A HREF = "compute_erotate_sphere.html">compute erotate/sphere</A>
-<LI><A HREF = "compute_erotate_asphere.html">compute erotate/asphere</A> 
-</UL>
-<P>These include rotational degrees of freedom in their computation.  If
+translational kinetic energy of finite-size particles.</p>
+<p>These fixes perform constant NVE time integration on line segment,
+triangular, and body particles:</p>
+<ul class="simple">
+<li><a class="reference internal" href="fix_nve_line.html"><em>fix nve/line</em></a></li>
+<li><a class="reference internal" href="fix_nve_tri.html"><em>fix nve/tri</em></a></li>
+<li><a class="reference internal" href="fix_nve_body.html"><em>fix nve/body</em></a></li>
+</ul>
+<p>Note that for mixtures of point and finite-size particles, these
+integration fixes can only be used with <a class="reference internal" href="group.html"><em>groups</em></a> which
+contain finite-size particles.</p>
+</div>
+<div class="section" id="computes-thermodynamics-and-dump-output">
+<h3>6.14.4. Computes, thermodynamics, and dump output<a class="headerlink" href="#computes-thermodynamics-and-dump-output" title="Permalink to this headline">¶</a></h3>
+<p>There are several computes that calculate the temperature or
+rotational energy of spherical or ellipsoidal particles:</p>
+<ul class="simple">
+<li><a class="reference internal" href="compute_temp_sphere.html"><em>compute temp/sphere</em></a></li>
+<li><a class="reference internal" href="compute_temp_asphere.html"><em>compute temp/asphere</em></a></li>
+<li><a class="reference internal" href="compute_erotate_sphere.html"><em>compute erotate/sphere</em></a></li>
+<li><a class="reference internal" href="compute_erotate_asphere.html"><em>compute erotate/asphere</em></a></li>
+</ul>
+<p>These include rotational degrees of freedom in their computation.  If
 you wish the thermodynamic output of temperature or pressure to use
 one of these computes (e.g. for a system entirely composed of
 finite-size particles), then the compute can be defined and the
-<A HREF = "thermo_modify.html">thermo_modify</A> command used.  Note that by default
+<a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a> command used.  Note that by default
 thermodynamic quantities will be calculated with a temperature that
 only includes translational degrees of freedom.  See the
-<A HREF = "thermo_style.html">thermo_style</A> command for details.
-</P>
-<P>These commands can be used to output various attributes of finite-size
-particles:
-</P>
-<UL><LI><A HREF = "dump.html">dump custom</A>
-<LI><A HREF = "compute_property_atom.html">compute property/atom</A>
-<LI><A HREF = "dump.html">dump local</A>
-<LI><A HREF = "compute_body_local.html">compute body/local</A> 
-</UL>
-<P>Attributes include the dipole moment, the angular velocity, the
+<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command for details.</p>
+<p>These commands can be used to output various attributes of finite-size
+particles:</p>
+<ul class="simple">
+<li><a class="reference internal" href="dump.html"><em>dump custom</em></a></li>
+<li><a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a></li>
+<li><a class="reference internal" href="dump.html"><em>dump local</em></a></li>
+<li><a class="reference internal" href="compute_body_local.html"><em>compute body/local</em></a></li>
+</ul>
+<p>Attributes include the dipole moment, the angular velocity, the
 angular momentum, the quaternion, the torque, the end-point and
 corner-point coordinates (for line and tri particles), and
-sub-particle attributes of body particles.
-</P>
-<H5>Rigid bodies composed of finite-size particles 
-</H5>
-<P>The <A HREF = "fix_rigid.html">fix rigid</A> command treats a collection of
+sub-particle attributes of body particles.</p>
+</div>
+<div class="section" id="rigid-bodies-composed-of-finite-size-particles">
+<h3>6.14.5. Rigid bodies composed of finite-size particles<a class="headerlink" href="#rigid-bodies-composed-of-finite-size-particles" title="Permalink to this headline">¶</a></h3>
+<p>The <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> command treats a collection of
 particles as a rigid body, computes its inertia tensor, sums the total
 force and torque on the rigid body each timestep due to forces on its
-constituent particles, and integrates the motion of the rigid body.
-</P>
-<P>If any of the constituent particles of a rigid body are finite-size
+constituent particles, and integrates the motion of the rigid body.</p>
+<p>If any of the constituent particles of a rigid body are finite-size
 particles (spheres or ellipsoids or line segments or triangles), then
 their contribution to the inertia tensor of the body is different than
 if they were point particles.  This means the rotational dynamics of
@@ -1258,290 +1301,265 @@ different if the dimer consists of two point masses versus two
 spheroids, even if the two particles have the same mass.  Finite-size
 particles that experience torque due to their interaction with other
 particles will also impart that torque to a rigid body they are part
-of.
-</P>
-<P>See the "fix rigid" command for example of complex rigid-body models
-it is possible to define in LAMMPS.
-</P>
-<P>Note that the <A HREF = "fix_shake.html">fix shake</A> command can also be used to
+of.</p>
+<p>See the &#8220;fix rigid&#8221; command for example of complex rigid-body models
+it is possible to define in LAMMPS.</p>
+<p>Note that the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command can also be used to
 treat 2, 3, or 4 particles as a rigid body, but it always assumes the
-particles are point masses.
-</P>
-<P>Also note that body particles cannot be modeled with the <A HREF = "fix_rigid.html">fix
-rigid</A> command.  Body particles are treated by LAMMPS
+particles are point masses.</p>
+<p>Also note that body particles cannot be modeled with the <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> command.  Body particles are treated by LAMMPS
 as single particles, though they can store internal state, such as a
 list of sub-particles.  Individual body partices are typically treated
-as rigid bodies, and their motion integrated with a command like <A HREF = "fix_nve_body.html">fix
-nve/body</A>.  Interactions between pairs of body
-particles are computed via a command like <A HREF = "pair_body.html">pair_style
-body</A>.
-</P>
-<HR>
-
-<A NAME = "howto_15"></A><H4>6.15 Output from LAMMPS (thermo, dumps, computes, fixes, variables) 
-</H4>
-<P>There are four basic kinds of LAMMPS output:
-</P>
-<UL><LI><A HREF = "thermo_style.html">Thermodynamic output</A>, which is a list
-of quantities printed every few timesteps to the screen and logfile. 
-
-<LI><A HREF = "dump.html">Dump files</A>, which contain snapshots of atoms and various
-per-atom values and are written at a specified frequency. 
-
-<LI>Certain fixes can output user-specified quantities to files: <A HREF = "fix_ave_time.html">fix
-ave/time</A> for time averaging, <A HREF = "fix_ave_spatial.html">fix
-ave/spatial</A> for spatial averaging, and <A HREF = "fix_print.html">fix
-print</A> for single-line output of
-<A HREF = "variable.html">variables</A>.  Fix print can also output to the
-screen. 
-
-<LI><A HREF = "restart.html">Restart files</A>. 
-</UL>
-<P>A simulation prints one set of thermodynamic output and (optionally)
+as rigid bodies, and their motion integrated with a command like <a class="reference internal" href="fix_nve_body.html"><em>fix nve/body</em></a>.  Interactions between pairs of body
+particles are computed via a command like <a class="reference internal" href="pair_body.html"><em>pair_style body</em></a>.</p>
+<hr class="docutils" />
+</div>
+</div>
+<div class="section" id="output-from-lammps-thermo-dumps-computes-fixes-variables">
+<span id="howto-15"></span><h2>6.15. Output from LAMMPS (thermo, dumps, computes, fixes, variables)<a class="headerlink" href="#output-from-lammps-thermo-dumps-computes-fixes-variables" title="Permalink to this headline">¶</a></h2>
+<p>There are four basic kinds of LAMMPS output:</p>
+<ul class="simple">
+<li><a class="reference internal" href="thermo_style.html"><em>Thermodynamic output</em></a>, which is a list
+of quantities printed every few timesteps to the screen and logfile.</li>
+<li><a class="reference internal" href="dump.html"><em>Dump files</em></a>, which contain snapshots of atoms and various
+per-atom values and are written at a specified frequency.</li>
+<li>Certain fixes can output user-specified quantities to files: <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> for time averaging, <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a> for spatial averaging, and <a class="reference internal" href="fix_print.html"><em>fix print</em></a> for single-line output of
+<a class="reference internal" href="variable.html"><em>variables</em></a>.  Fix print can also output to the
+screen.</li>
+<li><a class="reference internal" href="restart.html"><em>Restart files</em></a>.</li>
+</ul>
+<p>A simulation prints one set of thermodynamic output and (optionally)
 restart files.  It can generate any number of dump files and fix
-output files, depending on what <A HREF = "dump.html">dump</A> and <A HREF = "fix.html">fix</A>
-commands you specify.
-</P>
-<P>As discussed below, LAMMPS gives you a variety of ways to determine
+output files, depending on what <a class="reference internal" href="dump.html"><em>dump</em></a> and <a class="reference internal" href="fix.html"><em>fix</em></a>
+commands you specify.</p>
+<p>As discussed below, LAMMPS gives you a variety of ways to determine
 what quantities are computed and printed when the thermodynamics,
 dump, or fix commands listed above perform output.  Throughout this
-discussion, note that users can also <A HREF = "Section_modify.html">add their own computes and fixes
-to LAMMPS</A> which can then generate values that can
-then be output with these commands.
-</P>
-<P>The following sub-sections discuss different LAMMPS command related
-to output and the kind of data they operate on and produce:
-</P>
-<UL><LI><A HREF = "#global">Global/per-atom/local data</A>
-<LI><A HREF = "#scalar">Scalar/vector/array data</A>
-<LI><A HREF = "#thermo">Thermodynamic output</A>
-<LI><A HREF = "#dump">Dump file output</A>
-<LI><A HREF = "#fixoutput">Fixes that write output files</A>
-<LI><A HREF = "#computeoutput">Computes that process output quantities</A>
-<LI><A HREF = "#fixoutput">Fixes that process output quantities</A>
-<LI><A HREF = "#compute">Computes that generate values to output</A>
-<LI><A HREF = "#fix">Fixes that generate values to output</A>
-<LI><A HREF = "#variable">Variables that generate values to output</A>
-<LI><A HREF = "#table">Summary table of output options and data flow between commands</A> 
-</UL>
-<H5><A NAME = "global"></A>Global/per-atom/local data 
-</H5>
-<P>Various output-related commands work with three different styles of
+discussion, note that users can also <a class="reference internal" href="Section_modify.html"><em>add their own computes and fixes to LAMMPS</em></a> which can then generate values that can
+then be output with these commands.</p>
+<p>The following sub-sections discuss different LAMMPS command related
+to output and the kind of data they operate on and produce:</p>
+<ul class="simple">
+<li><a class="reference internal" href="#global"><span>Global/per-atom/local data</span></a></li>
+<li><a class="reference internal" href="#scalar"><span>Scalar/vector/array data</span></a></li>
+<li><a class="reference internal" href="#thermo"><span>Thermodynamic output</span></a></li>
+<li><a class="reference internal" href="#dump"><span>Dump file output</span></a></li>
+<li><span class="xref std std-ref">Fixes that write output files</span></li>
+<li><a class="reference internal" href="#computeoutput"><span>Computes that process output quantities</span></a></li>
+<li><span class="xref std std-ref">Fixes that process output quantities</span></li>
+<li><a class="reference internal" href="#compute"><span>Computes that generate values to output</span></a></li>
+<li><a class="reference internal" href="#fix"><span>Fixes that generate values to output</span></a></li>
+<li><a class="reference internal" href="#variable"><span>Variables that generate values to output</span></a></li>
+<li><a class="reference internal" href="#table"><span>Summary table of output options and data flow between commands</span></a></li>
+</ul>
+<div class="section" id="global-per-atom-local-data">
+<span id="global"></span><h3>6.15.1. Global/per-atom/local data<a class="headerlink" href="#global-per-atom-local-data" title="Permalink to this headline">¶</a></h3>
+<p>Various output-related commands work with three different styles of
 data: global, per-atom, or local.  A global datum is one or more
 system-wide values, e.g. the temperature of the system.  A per-atom
 datum is one or more values per atom, e.g. the kinetic energy of each
 atom.  Local datums are calculated by each processor based on the
 atoms it owns, but there may be zero or more per atom, e.g. a list of
-bond distances.
-</P>
-<H5><A NAME = "scalar"></A>Scalar/vector/array data 
-</H5>
-<P>Global, per-atom, and local datums can each come in three kinds: a
+bond distances.</p>
+</div>
+<div class="section" id="scalar-vector-array-data">
+<span id="scalar"></span><h3>6.15.2. Scalar/vector/array data<a class="headerlink" href="#scalar-vector-array-data" title="Permalink to this headline">¶</a></h3>
+<p>Global, per-atom, and local datums can each come in three kinds: a
 single scalar value, a vector of values, or a 2d array of values.  The
-doc page for a "compute" or "fix" or "variable" that generates data
+doc page for a &#8220;compute&#8221; or &#8220;fix&#8221; or &#8220;variable&#8221; that generates data
 will specify both the style and kind of data it produces, e.g. a
-per-atom vector.
-</P>
-<P>When a quantity is accessed, as in many of the output commands
+per-atom vector.</p>
+<p>When a quantity is accessed, as in many of the output commands
 discussed below, it can be referenced via the following bracket
 notation, where ID in this case is the ID of a compute.  The leading
-"c_" would be replaced by "f_" for a fix, or "v_" for a variable:
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD >c_ID </TD><TD > entire scalar, vector, or array</TD></TR>
-<TR><TD >c_ID[I] </TD><TD > one element of vector, one column of array</TD></TR>
-<TR><TD >c_ID[I][J] </TD><TD > one element of array 
-</TD></TR></TABLE></DIV>
-
-<P>In other words, using one bracket reduces the dimension of the data
-once (vector -> scalar, array -> vector).  Using two brackets reduces
-the dimension twice (array -> scalar).  Thus a command that uses
+&#8220;<a href="#id73"><span class="problematic" id="id74">c_</span></a>&#8221; would be replaced by &#8220;<a href="#id75"><span class="problematic" id="id76">f_</span></a>&#8221; for a fix, or &#8220;<a href="#id77"><span class="problematic" id="id78">v_</span></a>&#8221; for a variable:</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="21%" />
+<col width="79%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>c_ID</td>
+<td>entire scalar, vector, or array</td>
+</tr>
+<tr class="row-even"><td>c_ID[I]</td>
+<td>one element of vector, one column of array</td>
+</tr>
+<tr class="row-odd"><td>c_ID[I][J]</td>
+<td>one element of array</td>
+</tr>
+</tbody>
+</table>
+<p>In other words, using one bracket reduces the dimension of the data
+once (vector -&gt; scalar, array -&gt; vector).  Using two brackets reduces
+the dimension twice (array -&gt; scalar).  Thus a command that uses
 scalar values as input can typically also process elements of a vector
-or array.
-</P>
-<H5><A NAME = "thermo"></A>Thermodynamic output 
-</H5>
-<P>The frequency and format of thermodynamic output is set by the
-<A HREF = "thermo.html">thermo</A>, <A HREF = "thermo_style.html">thermo_style</A>, and
-<A HREF = "thermo_modify.html">thermo_modify</A> commands.  The
-<A HREF = "thermo_style.html">thermo_style</A> command also specifies what values
+or array.</p>
+</div>
+<div class="section" id="thermodynamic-output">
+<span id="thermo"></span><h3>6.15.3. Thermodynamic output<a class="headerlink" href="#thermodynamic-output" title="Permalink to this headline">¶</a></h3>
+<p>The frequency and format of thermodynamic output is set by the
+<a class="reference internal" href="thermo.html"><em>thermo</em></a>, <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a>, and
+<a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a> commands.  The
+<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command also specifies what values
 are calculated and written out.  Pre-defined keywords can be specified
 (e.g. press, etotal, etc).  Three additional kinds of keywords can
-also be specified (c_ID, f_ID, v_name), where a <A HREF = "compute.html">compute</A>
-or <A HREF = "fix.html">fix</A> or <A HREF = "variable.html">variable</A> provides the value to be
+also be specified (c_ID, f_ID, v_name), where a <a class="reference internal" href="compute.html"><em>compute</em></a>
+or <a class="reference internal" href="fix.html"><em>fix</em></a> or <a class="reference internal" href="variable.html"><em>variable</em></a> provides the value to be
 output.  In each case, the compute, fix, or variable must generate
-global values for input to the <A HREF = "dump.html">thermo_style custom</A>
-command.
-</P>
-<P>Note that thermodynamic output values can be "extensive" or
-"intensive".  The former scale with the number of atoms in the system
+global values for input to the <a class="reference internal" href="dump.html"><em>thermo_style custom</em></a>
+command.</p>
+<p>Note that thermodynamic output values can be &#8220;extensive&#8221; or
+&#8220;intensive&#8221;.  The former scale with the number of atoms in the system
 (e.g. total energy), the latter do not (e.g. temperature).  The
-setting for <A HREF = "thermo_modify.html">thermo_modify norm</A> determines whether
+setting for <a class="reference internal" href="thermo_modify.html"><em>thermo_modify norm</em></a> determines whether
 extensive quantities are normalized or not.  Computes and fixes
 produce either extensive or intensive values; see their individual doc
-pages for details.  <A HREF = "variable.html">Equal-style variables</A> produce only
-intensive values; you can include a division by "natoms" in the
+pages for details.  <a class="reference internal" href="variable.html"><em>Equal-style variables</em></a> produce only
+intensive values; you can include a division by &#8220;natoms&#8221; in the
 formula if desired, to make an extensive calculation produce an
-intensive result.
-</P>
-<H5><A NAME = "dump"></A>Dump file output 
-</H5>
-<P>Dump file output is specified by the <A HREF = "dump.html">dump</A> and
-<A HREF = "dump_modify.html">dump_modify</A> commands.  There are several
-pre-defined formats (dump atom, dump xtc, etc).
-</P>
-<P>There is also a <A HREF = "dump.html">dump custom</A> format where the user
+intensive result.</p>
+</div>
+<div class="section" id="dump-file-output">
+<span id="dump"></span><h3>6.15.4. Dump file output<a class="headerlink" href="#dump-file-output" title="Permalink to this headline">¶</a></h3>
+<p>Dump file output is specified by the <a class="reference internal" href="dump.html"><em>dump</em></a> and
+<a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> commands.  There are several
+pre-defined formats (dump atom, dump xtc, etc).</p>
+<p>There is also a <a class="reference internal" href="dump.html"><em>dump custom</em></a> format where the user
 specifies what values are output with each atom.  Pre-defined atom
 attributes can be specified (id, x, fx, etc).  Three additional kinds
 of keywords can also be specified (c_ID, f_ID, v_name), where a
-<A HREF = "compute.html">compute</A> or <A HREF = "fix.html">fix</A> or <A HREF = "variable.html">variable</A>
+<a class="reference internal" href="compute.html"><em>compute</em></a> or <a class="reference internal" href="fix.html"><em>fix</em></a> or <a class="reference internal" href="variable.html"><em>variable</em></a>
 provides the values to be output.  In each case, the compute, fix, or
-variable must generate per-atom values for input to the <A HREF = "dump.html">dump
-custom</A> command.
-</P>
-<P>There is also a <A HREF = "dump.html">dump local</A> format where the user specifies
+variable must generate per-atom values for input to the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command.</p>
+<p>There is also a <a class="reference internal" href="dump.html"><em>dump local</em></a> format where the user specifies
 what local values to output.  A pre-defined index keyword can be
 specified to enumuerate the local values.  Two additional kinds of
 keywords can also be specified (c_ID, f_ID), where a
-<A HREF = "compute.html">compute</A> or <A HREF = "fix.html">fix</A> or <A HREF = "variable.html">variable</A>
+<a class="reference internal" href="compute.html"><em>compute</em></a> or <a class="reference internal" href="fix.html"><em>fix</em></a> or <a class="reference internal" href="variable.html"><em>variable</em></a>
 provides the values to be output.  In each case, the compute or fix
-must generate local values for input to the <A HREF = "dump.html">dump local</A>
-command.
-</P>
-<H5><A NAME = "fixoutput"></A>Fixes that write output files 
-</H5>
-<P>Several fixes take various quantities as input and can write output
-files: <A HREF = "fix_ave_time.html">fix ave/time</A>, <A HREF = "fix_ave_spatial.html">fix
-ave/spatial</A>, <A HREF = "fix_ave_histo.html">fix ave/histo</A>,
-<A HREF = "fix_ave_correlate.html">fix ave/correlate</A>, and <A HREF = "fix_print.html">fix
-print</A>.
-</P>
-<P>The <A HREF = "fix_ave_time.html">fix ave/time</A> command enables direct output to
+must generate local values for input to the <a class="reference internal" href="dump.html"><em>dump local</em></a>
+command.</p>
+</div>
+<div class="section" id="fixes-that-write-output-files">
+<span id="fixoutput"></span><h3>6.15.5. Fixes that write output files<a class="headerlink" href="#fixes-that-write-output-files" title="Permalink to this headline">¶</a></h3>
+<p>Several fixes take various quantities as input and can write output
+files: <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>, <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>, <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a>,
+<a class="reference internal" href="fix_ave_correlate.html"><em>fix ave/correlate</em></a>, and <a class="reference internal" href="fix_print.html"><em>fix print</em></a>.</p>
+<p>The <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command enables direct output to
 a file and/or time-averaging of global scalars or vectors.  The user
 specifies one or more quantities as input.  These can be global
-<A HREF = "compute.html">compute</A> values, global <A HREF = "fix.html">fix</A> values, or
-<A HREF = "variable.html">variables</A> of any style except the atom style which
+<a class="reference internal" href="compute.html"><em>compute</em></a> values, global <a class="reference internal" href="fix.html"><em>fix</em></a> values, or
+<a class="reference internal" href="variable.html"><em>variables</em></a> of any style except the atom style which
 produces per-atom values.  Since a variable can refer to keywords used
-by the <A HREF = "thermo_style.html">thermo_style custom</A> command (like temp or
+by the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command (like temp or
 press) and individual per-atom values, a wide variety of quantities
 can be time averaged and/or output in this way.  If the inputs are one
 or more scalar values, then the fix generate a global scalar or vector
 of output.  If the inputs are one or more vector values, then the fix
 generates a global vector or array of output.  The time-averaged
-output of this fix can also be used as input to other output commands.
-</P>
-<P>The <A HREF = "fix_ave_spatial.html">fix ave/spatial</A> command enables direct
+output of this fix can also be used as input to other output commands.</p>
+<p>The <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a> command enables direct
 output to a file of spatial-averaged per-atom quantities like those
 output in dump files, within 1d layers of the simulation box.  The
 per-atom quantities can be atom density (mass or number) or atom
 attributes such as position, velocity, force.  They can also be
-per-atom quantities calculated by a <A HREF = "compute.html">compute</A>, by a
-<A HREF = "fix.html">fix</A>, or by an atom-style <A HREF = "variable.html">variable</A>.  The
+per-atom quantities calculated by a <a class="reference internal" href="compute.html"><em>compute</em></a>, by a
+<a class="reference internal" href="fix.html"><em>fix</em></a>, or by an atom-style <a class="reference internal" href="variable.html"><em>variable</em></a>.  The
 spatial-averaged output of this fix can also be used as input to other
-output commands.
-</P>
-<P>The <A HREF = "fix_ave_histo.html">fix ave/histo</A> command enables direct output
+output commands.</p>
+<p>The <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a> command enables direct output
 to a file of histogrammed quantities, which can be global or per-atom
 or local quantities.  The histogram output of this fix can also be
-used as input to other output commands.
-</P>
-<P>The <A HREF = "fix_ave_correlate.html">fix ave/correlate</A> command enables direct
+used as input to other output commands.</p>
+<p>The <a class="reference internal" href="fix_ave_correlate.html"><em>fix ave/correlate</em></a> command enables direct
 output to a file of time-correlated quantities, which can be global
 scalars.  The correlation matrix output of this fix can also be used
-as input to other output commands.
-</P>
-<P>The <A HREF = "fix_print.html">fix print</A> command can generate a line of output
+as input to other output commands.</p>
+<p>The <a class="reference internal" href="fix_print.html"><em>fix print</em></a> command can generate a line of output
 written to the screen and log file or to a separate file, periodically
 during a running simulation.  The line can contain one or more
-<A HREF = "variable.html">variable</A> values for any style variable except the atom
+<a class="reference internal" href="variable.html"><em>variable</em></a> values for any style variable except the atom
 style).  As explained above, variables themselves can contain
-references to global values generated by <A HREF = "thermo_style.html">thermodynamic
-keywords</A>, <A HREF = "compute.html">computes</A>,
-<A HREF = "fix.html">fixes</A>, or other <A HREF = "variable.html">variables</A>, or to per-atom
-values for a specific atom.  Thus the <A HREF = "fix_print.html">fix print</A>
+references to global values generated by <a class="reference internal" href="thermo_style.html"><em>thermodynamic keywords</em></a>, <a class="reference internal" href="compute.html"><em>computes</em></a>,
+<a class="reference internal" href="fix.html"><em>fixes</em></a>, or other <a class="reference internal" href="variable.html"><em>variables</em></a>, or to per-atom
+values for a specific atom.  Thus the <a class="reference internal" href="fix_print.html"><em>fix print</em></a>
 command is a means to output a wide variety of quantities separate
-from normal thermodynamic or dump file output.
-</P>
-<H5><A NAME = "computeoutput"></A>Computes that process output quantities 
-</H5>
-<P>The <A HREF = "compute_reduce.html">compute reduce</A> and <A HREF = "compute_reduce.html">compute
-reduce/region</A> commands take one or more per-atom
-or local vector quantities as inputs and "reduce" them (sum, min, max,
+from normal thermodynamic or dump file output.</p>
+</div>
+<div class="section" id="computes-that-process-output-quantities">
+<span id="computeoutput"></span><h3>6.15.6. Computes that process output quantities<a class="headerlink" href="#computes-that-process-output-quantities" title="Permalink to this headline">¶</a></h3>
+<p>The <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> and <a class="reference internal" href="compute_reduce.html"><em>compute reduce/region</em></a> commands take one or more per-atom
+or local vector quantities as inputs and &#8220;reduce&#8221; them (sum, min, max,
 ave) to scalar quantities.  These are produced as output values which
-can be used as input to other output commands.
-</P>
-<P>The <A HREF = "compute_slice.html">compute slice</A> command take one or more global
+can be used as input to other output commands.</p>
+<p>The <a class="reference internal" href="compute_slice.html"><em>compute slice</em></a> command take one or more global
 vector or array quantities as inputs and extracts a subset of their
 values to create a new vector or array.  These are produced as output
-values which can be used as input to other output commands.
-</P>
-<P>The <A HREF = "compute_property_atom.html">compute property/atom</A> command takes a
+values which can be used as input to other output commands.</p>
+<p>The <a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a> command takes a
 list of one or more pre-defined atom attributes (id, x, fx, etc) and
 stores the values in a per-atom vector or array.  These are produced
 as output values which can be used as input to other output commands.
-The list of atom attributes is the same as for the <A HREF = "dump.html">dump
-custom</A> command.
-</P>
-<P>The <A HREF = "compute_property_local.html">compute property/local</A> command takes
+The list of atom attributes is the same as for the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command.</p>
+<p>The <a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a> command takes
 a list of one or more pre-defined local attributes (bond info, angle
 info, etc) and stores the values in a local vector or array.  These
 are produced as output values which can be used as input to other
-output commands.
-</P>
-<H5><A NAME = "fixoutput"></A>Fixes that process output quantities 
-</H5>
-<P>The <A HREF = "fix_vector.html">fix vector</A> command can create global vectors as
+output commands.</p>
+</div>
+<div class="section" id="fixes-that-process-output-quantities">
+<span id="id3"></span><h3>6.15.7. Fixes that process output quantities<a class="headerlink" href="#fixes-that-process-output-quantities" title="Permalink to this headline">¶</a></h3>
+<p>The <a class="reference internal" href="fix_vector.html"><em>fix vector</em></a> command can create global vectors as
 output from global scalars as input, accumulating them one element at
-a time.
-</P>
-<P>The <A HREF = "fix_ave_atom.html">fix ave/atom</A> command performs time-averaging
+a time.</p>
+<p>The <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a> command performs time-averaging
 of per-atom vectors.  The per-atom quantities can be atom attributes
 such as position, velocity, force.  They can also be per-atom
-quantities calculated by a <A HREF = "compute.html">compute</A>, by a
-<A HREF = "fix.html">fix</A>, or by an atom-style <A HREF = "variable.html">variable</A>.  The
+quantities calculated by a <a class="reference internal" href="compute.html"><em>compute</em></a>, by a
+<a class="reference internal" href="fix.html"><em>fix</em></a>, or by an atom-style <a class="reference internal" href="variable.html"><em>variable</em></a>.  The
 time-averaged per-atom output of this fix can be used as input to
-other output commands.
-</P>
-<P>The <A HREF = "fix_store_state.html">fix store/state</A> command can archive one or
+other output commands.</p>
+<p>The <a class="reference internal" href="fix_store_state.html"><em>fix store/state</em></a> command can archive one or
 more per-atom attributes at a particular time, so that the old values
 can be used in a future calculation or output.  The list of atom
-attributes is the same as for the <A HREF = "dump.html">dump custom</A> command,
-including per-atom quantities calculated by a <A HREF = "compute.html">compute</A>,
-by a <A HREF = "fix.html">fix</A>, or by an atom-style <A HREF = "variable.html">variable</A>.
-The output of this fix can be used as input to other output commands.
-</P>
-<H5><A NAME = "compute"></A>Computes that generate values to output 
-</H5>
-<P>Every <A HREF = "compute.html">compute</A> in LAMMPS produces either global or
+attributes is the same as for the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command,
+including per-atom quantities calculated by a <a class="reference internal" href="compute.html"><em>compute</em></a>,
+by a <a class="reference internal" href="fix.html"><em>fix</em></a>, or by an atom-style <a class="reference internal" href="variable.html"><em>variable</em></a>.
+The output of this fix can be used as input to other output commands.</p>
+</div>
+<div class="section" id="computes-that-generate-values-to-output">
+<span id="compute"></span><h3>6.15.8. Computes that generate values to output<a class="headerlink" href="#computes-that-generate-values-to-output" title="Permalink to this headline">¶</a></h3>
+<p>Every <a class="reference internal" href="compute.html"><em>compute</em></a> in LAMMPS produces either global or
 per-atom or local values.  The values can be scalars or vectors or
 arrays of data.  These values can be output using the other commands
 described in this section.  The doc page for each compute command
 describes what it produces.  Computes that produce per-atom or local
-values have the word "atom" or "local" in their style name.  Computes
-without the word "atom" or "local" produce global values.
-</P>
-<H5><A NAME = "fix"></A>Fixes that generate values to output 
-</H5>
-<P>Some <A HREF = "fix.html">fixes</A> in LAMMPS produces either global or per-atom or
+values have the word &#8220;atom&#8221; or &#8220;local&#8221; in their style name.  Computes
+without the word &#8220;atom&#8221; or &#8220;local&#8221; produce global values.</p>
+</div>
+<div class="section" id="fixes-that-generate-values-to-output">
+<span id="fix"></span><h3>6.15.9. Fixes that generate values to output<a class="headerlink" href="#fixes-that-generate-values-to-output" title="Permalink to this headline">¶</a></h3>
+<p>Some <a class="reference internal" href="fix.html"><em>fixes</em></a> in LAMMPS produces either global or per-atom or
 local values which can be accessed by other commands.  The values can
 be scalars or vectors or arrays of data.  These values can be output
 using the other commands described in this section.  The doc page for
 each fix command tells whether it produces any output quantities and
-describes them.
-</P>
-<H5><A NAME = "variable"></A>Variables that generate values to output 
-</H5>
-<P>Every <A HREF = "variable.html">variables</A> defined in an input script generates
+describes them.</p>
+</div>
+<div class="section" id="variables-that-generate-values-to-output">
+<span id="variable"></span><h3>6.15.10. Variables that generate values to output<a class="headerlink" href="#variables-that-generate-values-to-output" title="Permalink to this headline">¶</a></h3>
+<p>Every <a class="reference internal" href="variable.html"><em>variables</em></a> defined in an input script generates
 either a global scalar value or a per-atom vector (only atom-style
 variables) when it is accessed.  The formulas used to define equal-
 and atom-style variables can contain references to the thermodynamic
 keywords and to global and per-atom data generated by computes, fixes,
 and other variables.  The values generated by variables can be output
-using the other commands described in this section.
-</P>
-<H5><A NAME = "table"></A>Summary table of output options and data flow between commands 
-</H5>
-<P>This table summarizes the various commands that can be used for
+using the other commands described in this section.</p>
+</div>
+<div class="section" id="summary-table-of-output-options-and-data-flow-between-commands">
+<span id="table"></span><h3>6.15.11. Summary table of output options and data flow between commands<a class="headerlink" href="#summary-table-of-output-options-and-data-flow-between-commands" title="Permalink to this headline">¶</a></h3>
+<p>This table summarizes the various commands that can be used for
 generating output from LAMMPS.  Each command produces output data of
 some kind and/or writes data to a file.  Most of the commands can take
 data from other commands as input.  Thus you can link many of these
@@ -1549,273 +1567,331 @@ commands together in pipeline form, where data produced by one command
 is used as input to another command and eventually written to the
 screen or to a file.  Note that to hook two commands together the
 output and input data types must match, e.g. global/per-atom/local
-data and scalar/vector/array data.
-</P>
-<P>Also note that, as described above, when a command takes a scalar as
+data and scalar/vector/array data.</p>
+<p>Also note that, as described above, when a command takes a scalar as
 input, that could be an element of a vector or array.  Likewise a
-vector input could be a column of an array.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD >Command</TD><TD > Input</TD><TD > Output</TD><TD ></TD></TR>
-<TR><TD ><A HREF = "thermo_style.html">thermo_style custom</A></TD><TD > global scalars</TD><TD > screen, log file</TD><TD ></TD></TR>
-<TR><TD ><A HREF = "dump.html">dump custom</A></TD><TD > per-atom vectors</TD><TD > dump file</TD><TD ></TD></TR>
-<TR><TD ><A HREF = "dump.html">dump local</A></TD><TD > local vectors</TD><TD > dump file</TD><TD ></TD></TR>
-<TR><TD ><A HREF = "fix_print.html">fix print</A></TD><TD > global scalar from variable</TD><TD > screen, file</TD><TD ></TD></TR>
-<TR><TD ><A HREF = "print.html">print</A></TD><TD > global scalar from variable</TD><TD > screen</TD><TD ></TD></TR>
-<TR><TD ><A HREF = "compute.html">computes</A></TD><TD > N/A</TD><TD > global/per-atom/local scalar/vector/array</TD><TD ></TD></TR>
-<TR><TD ><A HREF = "fix.html">fixes</A></TD><TD > N/A</TD><TD > global/per-atom/local scalar/vector/array</TD><TD ></TD></TR>
-<TR><TD ><A HREF = "variable.html">variables</A></TD><TD > global scalars, per-atom vectors</TD><TD > global scalar, per-atom vector</TD><TD ></TD></TR>
-<TR><TD ><A HREF = "compute_reduce.html">compute reduce</A></TD><TD > per-atom/local vectors</TD><TD > global scalar/vector</TD><TD ></TD></TR>
-<TR><TD ><A HREF = "compute_slice.html">compute slice</A></TD><TD > global vectors/arrays</TD><TD > global vector/array</TD><TD ></TD></TR>
-<TR><TD ><A HREF = "compute_property_atom.html">compute property/atom</A></TD><TD > per-atom vectors</TD><TD > per-atom vector/array</TD><TD ></TD></TR>
-<TR><TD ><A HREF = "compute_property_local.html">compute property/local</A></TD><TD > local vectors</TD><TD > local vector/array</TD><TD ></TD></TR>
-<TR><TD ><A HREF = "fix_vector.html">fix vector</A></TD><TD > global scalars</TD><TD > global vector</TD><TD ></TD></TR>
-<TR><TD ><A HREF = "fix_ave_atom.html">fix ave/atom</A></TD><TD > per-atom vectors</TD><TD > per-atom vector/array</TD><TD ></TD></TR>
-<TR><TD ><A HREF = "fix_ave_time.html">fix ave/time</A></TD><TD > global scalars/vectors</TD><TD > global scalar/vector/array, file</TD><TD ></TD></TR>
-<TR><TD ><A HREF = "fix_ave_spatial.html">fix ave/spatial</A></TD><TD > per-atom vectors</TD><TD > global array, file</TD><TD ></TD></TR>
-<TR><TD ><A HREF = "fix_ave_histo.html">fix ave/histo</A></TD><TD > global/per-atom/local scalars and vectors</TD><TD > global array, file</TD><TD ></TD></TR>
-<TR><TD ><A HREF = "fix_ave_correlate.html">fix ave/correlate</A></TD><TD > global scalars</TD><TD > global array, file</TD><TD ></TD></TR>
-<TR><TD ><A HREF = "fix_store_state.html">fix store/state</A></TD><TD > per-atom vectors</TD><TD > per-atom vector/array</TD><TD ></TD></TR>
-<TR><TD >
-</TD></TR></TABLE></DIV>
-
-<HR>
-
-<A NAME = "howto_16"></A><H4>6.16 Thermostatting, barostatting, and computing temperature 
-</H4>
-<P>Thermostatting means controlling the temperature of particles in an MD
+vector input could be a column of an array.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="39%" />
+<col width="30%" />
+<col width="30%" />
+<col width="1%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>Command</td>
+<td>Input</td>
+<td>Output</td>
+<td>&nbsp;</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a></td>
+<td>global scalars</td>
+<td>screen, log file</td>
+<td>&nbsp;</td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="dump.html"><em>dump custom</em></a></td>
+<td>per-atom vectors</td>
+<td>dump file</td>
+<td>&nbsp;</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="dump.html"><em>dump local</em></a></td>
+<td>local vectors</td>
+<td>dump file</td>
+<td>&nbsp;</td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="fix_print.html"><em>fix print</em></a></td>
+<td>global scalar from variable</td>
+<td>screen, file</td>
+<td>&nbsp;</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="print.html"><em>print</em></a></td>
+<td>global scalar from variable</td>
+<td>screen</td>
+<td>&nbsp;</td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="compute.html"><em>computes</em></a></td>
+<td>N/A</td>
+<td>global/per-atom/local scalar/vector/array</td>
+<td>&nbsp;</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="fix.html"><em>fixes</em></a></td>
+<td>N/A</td>
+<td>global/per-atom/local scalar/vector/array</td>
+<td>&nbsp;</td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="variable.html"><em>variables</em></a></td>
+<td>global scalars, per-atom vectors</td>
+<td>global scalar, per-atom vector</td>
+<td>&nbsp;</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a></td>
+<td>per-atom/local vectors</td>
+<td>global scalar/vector</td>
+<td>&nbsp;</td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="compute_slice.html"><em>compute slice</em></a></td>
+<td>global vectors/arrays</td>
+<td>global vector/array</td>
+<td>&nbsp;</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a></td>
+<td>per-atom vectors</td>
+<td>per-atom vector/array</td>
+<td>&nbsp;</td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a></td>
+<td>local vectors</td>
+<td>local vector/array</td>
+<td>&nbsp;</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="fix_vector.html"><em>fix vector</em></a></td>
+<td>global scalars</td>
+<td>global vector</td>
+<td>&nbsp;</td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a></td>
+<td>per-atom vectors</td>
+<td>per-atom vector/array</td>
+<td>&nbsp;</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a></td>
+<td>global scalars/vectors</td>
+<td>global scalar/vector/array, file</td>
+<td>&nbsp;</td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a></td>
+<td>per-atom vectors</td>
+<td>global array, file</td>
+<td>&nbsp;</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a></td>
+<td>global/per-atom/local scalars and vectors</td>
+<td>global array, file</td>
+<td>&nbsp;</td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="fix_ave_correlate.html"><em>fix ave/correlate</em></a></td>
+<td>global scalars</td>
+<td>global array, file</td>
+<td>&nbsp;</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="fix_store_state.html"><em>fix store/state</em></a></td>
+<td>per-atom vectors</td>
+<td>per-atom vector/array</td>
+<td>&nbsp;</td>
+</tr>
+<tr class="row-odd"><td>&nbsp;</td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+</tr>
+</tbody>
+</table>
+<hr class="docutils" />
+</div>
+</div>
+<div class="section" id="thermostatting-barostatting-and-computing-temperature">
+<span id="howto-16"></span><h2>6.16. Thermostatting, barostatting, and computing temperature<a class="headerlink" href="#thermostatting-barostatting-and-computing-temperature" title="Permalink to this headline">¶</a></h2>
+<p>Thermostatting means controlling the temperature of particles in an MD
 simulation.  Barostatting means controlling the pressure.  Since the
 pressure includes a kinetic component due to particle velocities, both
 these operations require calculation of the temperature.  Typically a
 target temperature (T) and/or pressure (P) is specified by the user,
 and the thermostat or barostat attempts to equilibrate the system to
-the requested T and/or P.
-</P>
-<P>Temperature is computed as kinetic energy divided by some number of
+the requested T and/or P.</p>
+<p>Temperature is computed as kinetic energy divided by some number of
 degrees of freedom (and the Boltzmann constant).  Since kinetic energy
 is a function of particle velocity, there is often a need to
-distinguish between a particle's advection velocity (due to some
+distinguish between a particle&#8217;s advection velocity (due to some
 aggregate motiion of particles) and its thermal velocity.  The sum of
-the two is the particle's total velocity, but the latter is often what
-is wanted to compute a temperature.
-</P>
-<P>LAMMPS has several options for computing temperatures, any of which
-can be used in thermostatting and barostatting.  These <A HREF = "compute.html">compute
-commands</A> calculate temperature, and the <A HREF = "compute_pressure.html">compute
-pressure</A> command calculates pressure.
-</P>
-<UL><LI><A HREF = "compute_temp.html">compute temp</A>
-<LI><A HREF = "compute_temp_sphere.html">compute temp/sphere</A>
-<LI><A HREF = "compute_temp_asphere.html">compute temp/asphere</A>
-<LI><A HREF = "compute_temp_com.html">compute temp/com</A>
-<LI><A HREF = "compute_temp_deform.html">compute temp/deform</A>
-<LI><A HREF = "compute_temp_partial.html">compute temp/partial</A>
-<LI><A HREF = "compute_temp_profile.html">compute temp/profile</A>
-<LI><A HREF = "compute_temp_ramp.html">compute temp/ramp</A>
-<LI><A HREF = "compute_temp_region.html">compute temp/region</A> 
-</UL>
-<P>All but the first 3 calculate velocity biases directly (e.g. advection
+the two is the particle&#8217;s total velocity, but the latter is often what
+is wanted to compute a temperature.</p>
+<p>LAMMPS has several options for computing temperatures, any of which
+can be used in thermostatting and barostatting.  These <a class="reference internal" href="compute.html"><em>compute commands</em></a> calculate temperature, and the <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> command calculates pressure.</p>
+<ul class="simple">
+<li><a class="reference internal" href="compute_temp.html"><em>compute temp</em></a></li>
+<li><a class="reference internal" href="compute_temp_sphere.html"><em>compute temp/sphere</em></a></li>
+<li><a class="reference internal" href="compute_temp_asphere.html"><em>compute temp/asphere</em></a></li>
+<li><a class="reference internal" href="compute_temp_com.html"><em>compute temp/com</em></a></li>
+<li><a class="reference internal" href="compute_temp_deform.html"><em>compute temp/deform</em></a></li>
+<li><a class="reference internal" href="compute_temp_partial.html"><em>compute temp/partial</em></a></li>
+<li><a class="reference internal" href="compute_temp_profile.html"><em>compute temp/profile</em></a></li>
+<li><a class="reference internal" href="compute_temp_ramp.html"><em>compute temp/ramp</em></a></li>
+<li><a class="reference internal" href="compute_temp_region.html"><em>compute temp/region</em></a></li>
+</ul>
+<p>All but the first 3 calculate velocity biases directly (e.g. advection
 velocities) that are removed when computing the thermal temperature.
-<A HREF = "compute_temp_sphere.html">Compute temp/sphere</A> and <A HREF = "compute_temp_asphere.html">compute
-temp/asphere</A> compute kinetic energy for
+<a class="reference internal" href="compute_temp_sphere.html"><em>Compute temp/sphere</em></a> and <a class="reference internal" href="compute_temp_asphere.html"><em>compute temp/asphere</em></a> compute kinetic energy for
 finite-size particles that includes rotational degrees of freedom.
 They both allow for velocity biases indirectly, via an optional extra
 argument, another temperature compute that subtracts a velocity bias.
 This allows the translational velocity of spherical or aspherical
-particles to be adjusted in prescribed ways.
-</P>
-<P>Thermostatting in LAMMPS is performed by <A HREF = "fix.html">fixes</A>, or in one
+particles to be adjusted in prescribed ways.</p>
+<p>Thermostatting in LAMMPS is performed by <a class="reference internal" href="fix.html"><em>fixes</em></a>, or in one
 case by a pair style.  Several thermostatting fixes are available:
 Nose-Hoover (nvt), Berendsen, CSVR, Langevin, and direct rescaling
 (temp/rescale).  Dissipative particle dynamics (DPD) thermostatting
-can be invoked via the <I>dpd/tstat</I> pair style:
-</P>
-<UL><LI><A HREF = "fix_nh.html">fix nvt</A>
-<LI><A HREF = "fix_nvt_sphere.html">fix nvt/sphere</A>
-<LI><A HREF = "fix_nvt_asphere.html">fix nvt/asphere</A>
-<LI><A HREF = "fix_nvt_sllod.html">fix nvt/sllod</A>
-<LI><A HREF = "fix_temp_berendsen.html">fix temp/berendsen</A>
-<LI><A HREF = "fix_temp_csvr.html">fix temp/csvr</A>
-<LI><A HREF = "fix_langevin.html">fix langevin</A>
-<LI><A HREF = "fix_temp_rescale.html">fix temp/rescale</A>
-<LI><A HREF = "pair_dpd.html">pair_style dpd/tstat</A> 
-</UL>
-<P><A HREF = "fix_nh.html">Fix nvt</A> only thermostats the translational velocity of
-particles.  <A HREF = "fix_nvt_sllod.html">Fix nvt/sllod</A> also does this, except
+can be invoked via the <em>dpd/tstat</em> pair style:</p>
+<ul class="simple">
+<li><a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a></li>
+<li><a class="reference internal" href="fix_nvt_sphere.html"><em>fix nvt/sphere</em></a></li>
+<li><a class="reference internal" href="fix_nvt_asphere.html"><em>fix nvt/asphere</em></a></li>
+<li><a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a></li>
+<li><a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a></li>
+<li><a class="reference internal" href="fix_temp_csvr.html"><em>fix temp/csvr</em></a></li>
+<li><a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a></li>
+<li><a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a></li>
+<li><a class="reference internal" href="pair_dpd.html"><em>pair_style dpd/tstat</em></a></li>
+</ul>
+<p><a class="reference internal" href="fix_nh.html"><em>Fix nvt</em></a> only thermostats the translational velocity of
+particles.  <a class="reference internal" href="fix_nvt_sllod.html"><em>Fix nvt/sllod</em></a> also does this, except
 that it subtracts out a velocity bias due to a deforming box and
-integrates the SLLOD equations of motion.  See the <A HREF = "#howto_13">NEMD
-simulations</A> section of this page for further details.  <A HREF = "fix_nvt_sphere.html">Fix
-nvt/sphere</A> and <A HREF = "fix_nvt_asphere.html">fix
-nvt/asphere</A> thermostat not only translation
+integrates the SLLOD equations of motion.  See the <a class="reference internal" href="#howto-13"><span>NEMD simulations</span></a> section of this page for further details.  <a class="reference internal" href="fix_nvt_sphere.html"><em>Fix nvt/sphere</em></a> and <a class="reference internal" href="fix_nvt_asphere.html"><em>fix nvt/asphere</em></a> thermostat not only translation
 velocities but also rotational velocities for spherical and aspherical
-particles.
-</P>
-<P>DPD thermostatting alters pairwise interactions in a manner analagous
-to the per-particle thermostatting of <A HREF = "fix_langevin.html">fix
-langevin</A>.
-</P>
-<P>Any of the thermostatting fixes can use temperature computes that
+particles.</p>
+<p>DPD thermostatting alters pairwise interactions in a manner analagous
+to the per-particle thermostatting of <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>.</p>
+<p>Any of the thermostatting fixes can use temperature computes that
 remove bias which has two effects.  First, the current calculated
 temperature, which is compared to the requested target temperature, is
 caluclated with the velocity bias removed.  Second, the thermostat
-adjusts only the thermal temperature component of the particle's
+adjusts only the thermal temperature component of the particle&#8217;s
 velocities, which are the velocities with the bias removed.  The
 removed bias is then added back to the adjusted velocities.  See the
 doc pages for the individual fixes and for the
-<A HREF = "fix_modify.html">fix_modify</A> command for instructions on how to assign
+<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command for instructions on how to assign
 a temperature compute to a thermostatting fix.  For example, you can
 apply a thermostat to only the x and z components of velocity by using
-it in conjunction with <A HREF = "compute_temp_partial.html">compute
-temp/partial</A>.  Of you could thermostat only
+it in conjunction with <a class="reference internal" href="compute_temp_partial.html"><em>compute temp/partial</em></a>.  Of you could thermostat only
 the thermal temperature of a streaming flow of particles without
-affecting the streaming velocity, by using <A HREF = "compute_temp_profile.html">compute
-temp/profile</A>.
-</P>
-<P>IMPORTANT NOTE: Only the nvt fixes perform time integration, meaning
+affecting the streaming velocity, by using <a class="reference internal" href="compute_temp_profile.html"><em>compute temp/profile</em></a>.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Only the nvt fixes perform time integration, meaning
 they update the velocities and positions of particles due to forces
 and velocities respectively.  The other thermostat fixes only adjust
 velocities; they do NOT perform time integration updates.  Thus they
 should be used in conjunction with a constant NVE integration fix such
-as these:
-</P>
-<UL><LI><A HREF = "fix_nve.html">fix nve</A>
-<LI><A HREF = "fix_nve_sphere.html">fix nve/sphere</A>
-<LI><A HREF = "fix_nve_asphere.html">fix nve/asphere</A> 
-</UL>
-<P>Barostatting in LAMMPS is also performed by <A HREF = "fix.html">fixes</A>.  Two
+as these:</p>
+</div>
+<ul class="simple">
+<li><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a></li>
+<li><a class="reference internal" href="fix_nve_sphere.html"><em>fix nve/sphere</em></a></li>
+<li><a class="reference internal" href="fix_nve_asphere.html"><em>fix nve/asphere</em></a></li>
+</ul>
+<p>Barostatting in LAMMPS is also performed by <a class="reference internal" href="fix.html"><em>fixes</em></a>.  Two
 barosttating methods are currently available: Nose-Hoover (npt and
-nph) and Berendsen:
-</P>
-<UL><LI><A HREF = "fix_nh.html">fix npt</A>
-<LI><A HREF = "fix_npt_sphere.html">fix npt/sphere</A>
-<LI><A HREF = "fix_npt_asphere.html">fix npt/asphere</A>
-<LI><A HREF = "fix_nh.html">fix nph</A>
-<LI><A HREF = "fix_press_berendsen.html">fix press/berendsen</A> 
-</UL>
-<P>The <A HREF = "fix_nh.html">fix npt</A> commands include a Nose-Hoover thermostat
-and barostat.  <A HREF = "fix_nh.html">Fix nph</A> is just a Nose/Hoover barostat;
-it does no thermostatting.  Both <A HREF = "fix_nh.html">fix nph</A> and <A HREF = "fix_press_berendsen.html">fix
-press/bernendsen</A> can be used in conjunction
-with any of the thermostatting fixes.
-</P>
-<P>As with the thermostats, <A HREF = "fix_nh.html">fix npt</A> and <A HREF = "fix_nh.html">fix
-nph</A> only use translational motion of the particles in
-computing T and P and performing thermo/barostatting.  <A HREF = "fix_npt_sphere.html">Fix
-npt/sphere</A> and <A HREF = "fix_npt_asphere.html">fix
-npt/asphere</A> thermo/barostat using not only
+nph) and Berendsen:</p>
+<ul class="simple">
+<li><a class="reference internal" href="fix_nh.html"><em>fix npt</em></a></li>
+<li><a class="reference internal" href="fix_npt_sphere.html"><em>fix npt/sphere</em></a></li>
+<li><a class="reference internal" href="fix_npt_asphere.html"><em>fix npt/asphere</em></a></li>
+<li><a class="reference internal" href="fix_nh.html"><em>fix nph</em></a></li>
+<li><a class="reference internal" href="fix_press_berendsen.html"><em>fix press/berendsen</em></a></li>
+</ul>
+<p>The <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> commands include a Nose-Hoover thermostat
+and barostat.  <a class="reference internal" href="fix_nh.html"><em>Fix nph</em></a> is just a Nose/Hoover barostat;
+it does no thermostatting.  Both <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> and <a class="reference internal" href="fix_press_berendsen.html"><em>fix press/bernendsen</em></a> can be used in conjunction
+with any of the thermostatting fixes.</p>
+<p>As with the thermostats, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> and <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> only use translational motion of the particles in
+computing T and P and performing thermo/barostatting.  <a class="reference internal" href="fix_npt_sphere.html"><em>Fix npt/sphere</em></a> and <a class="reference internal" href="fix_npt_asphere.html"><em>fix npt/asphere</em></a> thermo/barostat using not only
 translation velocities but also rotational velocities for spherical
-and aspherical particles.
-</P>
-<P>All of the barostatting fixes use the <A HREF = "compute_pressure.html">compute
-pressure</A> compute to calculate a current
-pressure.  By default, this compute is created with a simple <A HREF = "compute_temp.html">compute
-temp</A> (see the last argument of the <A HREF = "compute_pressure.html">compute
-pressure</A> command), which is used to calculated
+and aspherical particles.</p>
+<p>All of the barostatting fixes use the <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> compute to calculate a current
+pressure.  By default, this compute is created with a simple <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> (see the last argument of the <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> command), which is used to calculated
 the kinetic componenet of the pressure.  The barostatting fixes can
 also use temperature computes that remove bias for the purpose of
 computing the kinetic componenet which contributes to the current
 pressure.  See the doc pages for the individual fixes and for the
-<A HREF = "fix_modify.html">fix_modify</A> command for instructions on how to assign
-a temperature or pressure compute to a barostatting fix.
-</P>
-<P>IMPORTANT NOTE: As with the thermostats, the Nose/Hoover methods (<A HREF = "fix_nh.html">fix
-npt</A> and <A HREF = "fix_nh.html">fix nph</A>) perform time
-integration.  <A HREF = "fix_press_berendsen.html">Fix press/berendsen</A> does NOT,
+<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command for instructions on how to assign
+a temperature or pressure compute to a barostatting fix.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">As with the thermostats, the Nose/Hoover methods (<a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> and <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a>) perform time
+integration.  <a class="reference internal" href="fix_press_berendsen.html"><em>Fix press/berendsen</em></a> does NOT,
 so it should be used with one of the constant NVE fixes or with one of
-the NVT fixes.
-</P>
-<P>Finally, thermodynamic output, which can be setup via the
-<A HREF = "thermo_style.html">thermo_style</A> command, often includes temperature
+the NVT fixes.</p>
+</div>
+<p>Finally, thermodynamic output, which can be setup via the
+<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command, often includes temperature
 and pressure values.  As explained on the doc page for the
-<A HREF = "thermo_style.html">thermo_style</A> command, the default T and P are
+<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command, the default T and P are
 setup by the thermo command itself.  They are NOT the ones associated
 with any thermostatting or barostatting fix you have defined or with
 any compute that calculates a temperature or pressure.  Thus if you
 want to view these values of T and P, you need to specify them
-explicitly via a <A HREF = "thermo_style.html">thermo_style custom</A> command.  Or
-you can use the <A HREF = "thermo_modify.html">thermo_modify</A> command to
+explicitly via a <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command.  Or
+you can use the <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a> command to
 re-define what temperature or pressure compute is used for default
-thermodynamic output.
-</P>
-<HR>
-
-<A NAME = "howto_17"></A><H4>6.17 Walls 
-</H4>
-<P>Walls in an MD simulation are typically used to bound particle motion,
-i.e. to serve as a boundary condition.
-</P>
-<P>Walls in LAMMPS can be of rough (made of particles) or idealized
+thermodynamic output.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="walls">
+<span id="howto-17"></span><h2>6.17. Walls<a class="headerlink" href="#walls" title="Permalink to this headline">¶</a></h2>
+<p>Walls in an MD simulation are typically used to bound particle motion,
+i.e. to serve as a boundary condition.</p>
+<p>Walls in LAMMPS can be of rough (made of particles) or idealized
 surfaces.  Ideal walls can be smooth, generating forces only in the
 normal direction, or frictional, generating forces also in the
-tangential direction.
-</P>
-<P>Rough walls, built of particles, can be created in various ways.  The
+tangential direction.</p>
+<p>Rough walls, built of particles, can be created in various ways.  The
 particles themselves can be generated like any other particle, via the
-<A HREF = "lattice.html">lattice</A> and <A HREF = "create_atoms.html">create_atoms</A> commands,
-or read in via the <A HREF = "read_data.html">read_data</A> command.
-</P>
-<P>Their motion can be constrained by many different commands, so that
+<a class="reference internal" href="lattice.html"><em>lattice</em></a> and <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> commands,
+or read in via the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command.</p>
+<p>Their motion can be constrained by many different commands, so that
 they do not move at all, move together as a group at constant velocity
 or in response to a net force acting on them, move in a prescribed
 fashion (e.g. rotate around a point), etc.  Note that if a time
-integration fix like <A HREF = "fix_nve.html">fix nve</A> or <A HREF = "fix_nh.html">fix nvt</A>
+integration fix like <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> or <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>
 is not used with the group that contains wall particles, their
-positions and velocities will not be updated.
-</P>
-<UL><LI><A HREF = "fix_aveforce.html">fix aveforce</A> - set force on particles to average value, so they move together
-<LI><A HREF = "fix_setforce.html">fix setforce</A> - set force on particles to a value, e.g. 0.0
-<LI><A HREF = "fix_freeze.html">fix freeze</A> - freeze particles for use as granular walls
-<LI><A HREF = "fix_nve_noforce.html">fix nve/noforce</A> - advect particles by their velocity, but without force
-<LI><A HREF = "fix_move.html">fix move</A> - prescribe motion of particles by a linear velocity, oscillation, rotation, variable 
-</UL>
-<P>The <A HREF = "fix_move.html">fix move</A> command offers the most generality, since
+positions and velocities will not be updated.</p>
+<ul class="simple">
+<li><a class="reference internal" href="fix_aveforce.html"><em>fix aveforce</em></a> - set force on particles to average value, so they move together</li>
+<li><a class="reference internal" href="fix_setforce.html"><em>fix setforce</em></a> - set force on particles to a value, e.g. 0.0</li>
+<li><a class="reference internal" href="fix_freeze.html"><em>fix freeze</em></a> - freeze particles for use as granular walls</li>
+<li><a class="reference internal" href="fix_nve_noforce.html"><em>fix nve/noforce</em></a> - advect particles by their velocity, but without force</li>
+<li><a class="reference internal" href="fix_move.html"><em>fix move</em></a> - prescribe motion of particles by a linear velocity, oscillation, rotation, variable</li>
+</ul>
+<p>The <a class="reference internal" href="fix_move.html"><em>fix move</em></a> command offers the most generality, since
 the motion of individual particles can be specified with
-<A HREF = "variable.html">variable</A> formula which depends on time and/or the
-particle position.
-</P>
-<P>For rough walls, it may be useful to turn off pairwise interactions
-between wall particles via the <A HREF = "neigh_modify.html">neigh_modify
-exclude</A> command.
-</P>
-<P>Rough walls can also be created by specifying frozen particles that do
+<a class="reference internal" href="variable.html"><em>variable</em></a> formula which depends on time and/or the
+particle position.</p>
+<p>For rough walls, it may be useful to turn off pairwise interactions
+between wall particles via the <a class="reference internal" href="neigh_modify.html"><em>neigh_modify exclude</em></a> command.</p>
+<p>Rough walls can also be created by specifying frozen particles that do
 not move and do not interact with mobile particles, and then tethering
-other particles to the fixed particles, via a <A HREF = "bond_style.html">bond</A>.
-The bonded particles do interact with other mobile particles.
-</P>
-<P>Idealized walls can be specified via several fix commands.  <A HREF = "fix_wall_gran.html">Fix
-wall/gran</A> creates frictional walls for use with
-granular particles; all the other commands create smooth walls.
-</P>
-<UL><LI><A HREF = "fix_wall_reflect.html">fix wall/reflect</A> - reflective flat walls
-<LI><A HREF = "fix_wall.html">fix wall/lj93</A> - flat walls, with Lennard-Jones 9/3 potential
-<LI><A HREF = "fix_wall.html">fix wall/lj126</A> - flat walls, with Lennard-Jones 12/6 potential
-<LI><A HREF = "fix_wall.html">fix wall/colloid</A> - flat walls, with <A HREF = "pair_colloid.html">pair_style colloid</A> potential
-<LI><A HREF = "fix_wall.html">fix wall/harmonic</A> - flat walls, with repulsive harmonic spring potential
-<LI><A HREF = "fix_wall_region.html">fix wall/region</A> - use region surface as wall
-<LI><A HREF = "fix_wall_gran.html">fix wall/gran</A> - flat or curved walls with <A HREF = "pair_gran.html">pair_style granular</A> potential 
-</UL>
-<P>The <I>lj93</I>, <I>lj126</I>, <I>colloid</I>, and <I>harmonic</I> styles all allow the
+other particles to the fixed particles, via a <a class="reference internal" href="bond_style.html"><em>bond</em></a>.
+The bonded particles do interact with other mobile particles.</p>
+<p>Idealized walls can be specified via several fix commands.  <a class="reference internal" href="fix_wall_gran.html"><em>Fix wall/gran</em></a> creates frictional walls for use with
+granular particles; all the other commands create smooth walls.</p>
+<ul class="simple">
+<li><a class="reference internal" href="fix_wall_reflect.html"><em>fix wall/reflect</em></a> - reflective flat walls</li>
+<li><a class="reference internal" href="fix_wall.html"><em>fix wall/lj93</em></a> - flat walls, with Lennard-Jones 9/3 potential</li>
+<li><a class="reference internal" href="fix_wall.html"><em>fix wall/lj126</em></a> - flat walls, with Lennard-Jones 12/6 potential</li>
+<li><a class="reference internal" href="fix_wall.html"><em>fix wall/colloid</em></a> - flat walls, with <a class="reference internal" href="pair_colloid.html"><em>pair_style colloid</em></a> potential</li>
+<li><a class="reference internal" href="fix_wall.html"><em>fix wall/harmonic</em></a> - flat walls, with repulsive harmonic spring potential</li>
+<li><a class="reference internal" href="fix_wall_region.html"><em>fix wall/region</em></a> - use region surface as wall</li>
+<li><a class="reference internal" href="fix_wall_gran.html"><em>fix wall/gran</em></a> - flat or curved walls with <a class="reference internal" href="pair_gran.html"><em>pair_style granular</em></a> potential</li>
+</ul>
+<p>The <em>lj93</em>, <em>lj126</em>, <em>colloid</em>, and <em>harmonic</em> styles all allow the
 flat walls to move with a constant velocity, or oscillate in time.
-The <A HREF = "fix_wall_region.html">fix wall/region</A> command offers the most
+The <a class="reference internal" href="fix_wall_region.html"><em>fix wall/region</em></a> command offers the most
 generality, since the region surface is treated as a wall, and the
 geometry of the region can be a simple primitive volume (e.g. a
 sphere, or cube, or plane), or a complex volume made from the union
-and intersection of primitive volumes.  <A HREF = "region.html">Regions</A> can also
-specify a volume "interior" or "exterior" to the specified primitive
-shape or <I>union</I> or <I>intersection</I>.  <A HREF = "region.html">Regions</A> can also be
-"dynamic" meaning they move with constant velocity, oscillate, or
-rotate.
-</P>
-<P>The only frictional idealized walls currently in LAMMPS are flat or
-curved surfaces specified by the <A HREF = "fix_wall_gran.html">fix wall/gran</A>
+and intersection of primitive volumes.  <a class="reference internal" href="region.html"><em>Regions</em></a> can also
+specify a volume &#8220;interior&#8221; or &#8220;exterior&#8221; to the specified primitive
+shape or <em>union</em> or <em>intersection</em>.  <a class="reference internal" href="region.html"><em>Regions</em></a> can also be
+&#8220;dynamic&#8221; meaning they move with constant velocity, oscillate, or
+rotate.</p>
+<p>The only frictional idealized walls currently in LAMMPS are flat or
+curved surfaces specified by the <a class="reference internal" href="fix_wall_gran.html"><em>fix wall/gran</em></a>
 command.  At some point we plan to allow regoin surfaces to be used as
-frictional walls, as well as triangulated surfaces.
-</P>
-<HR>
-
-<A NAME = "howto_18"></A><H4>6.18 Elastic constants 
-</H4>
-<P>Elastic constants characterize the stiffness of a material. The formal
+frictional walls, as well as triangulated surfaces.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="elastic-constants">
+<span id="howto-18"></span><h2>6.18. Elastic constants<a class="headerlink" href="#elastic-constants" title="Permalink to this headline">¶</a></h2>
+<p>Elastic constants characterize the stiffness of a material. The formal
 definition is provided by the linear relation that holds between the
 stress and strain tensors in the limit of infinitesimal deformation.
 In tensor notation, this is expressed as s_ij = C_ijkl * e_kl, where
@@ -1826,16 +1902,13 @@ constants. In three dimensions, this tensor has 3^4=81 elements. Using
 Voigt notation, the tensor can be written as a 6x6 matrix, where C_ij
 is now the derivative of s_i w.r.t. e_j. Because s_i is itself a
 derivative w.r.t. e_i, it follows that C_ij is also symmetric, with at
-most 7*6/2 = 21 distinct elements.
-</P>
-<P>At zero temperature, it is easy to estimate these derivatives by
+most 7*6/2 = 21 distinct elements.</p>
+<p>At zero temperature, it is easy to estimate these derivatives by
 deforming the simulation box in one of the six directions using the
-<A HREF = "change_box.html">change_box</A> command and measuring the change in the
+<a class="reference internal" href="change_box.html"><em>change_box</em></a> command and measuring the change in the
 stress tensor. A general-purpose script that does this is given in the
-examples/elastic directory described in <A HREF = "Section_example.html">this
-section</A>.
-</P>
-<P>Calculating elastic constants at finite temperature is more
+examples/elastic directory described in <a class="reference internal" href="Section_example.html"><em>this section</em></a>.</p>
+<p>Calculating elastic constants at finite temperature is more
 challenging, because it is necessary to run a simulation that perfoms
 time averages of differential properties. One way to do this is to
 measure the change in average stress tensor in an NVT simulations when
@@ -1845,66 +1918,57 @@ the deformation must be chosen judiciously, and care must be taken to
 fully equilibrate the deformed cell before sampling the stress
 tensor. Another approach is to sample the triclinic cell fluctuations
 that occur in an NPT simulation. This method can also be slow to
-converge and requires careful post-processing <A HREF = "#Shinoda">(Shinoda)</A>
-</P>
-<HR>
-
-<A NAME = "howto_19"></A><H4>6.19 Library interface to LAMMPS 
-</H4>
-<P>As described in <A HREF = "Section_start.html#start_5">Section_start 5</A>, LAMMPS
+converge and requires careful post-processing <a class="reference internal" href="pair_sdk.html#shinoda"><span>(Shinoda)</span></a></p>
+<hr class="docutils" />
+</div>
+<div class="section" id="library-interface-to-lammps">
+<span id="howto-19"></span><h2>6.19. Library interface to LAMMPS<a class="headerlink" href="#library-interface-to-lammps" title="Permalink to this headline">¶</a></h2>
+<p>As described in <a class="reference internal" href="Section_start.html#start-5"><span>Section_start 5</span></a>, LAMMPS
 can be built as a library, so that it can be called by another code,
-used in a <A HREF = "Section_howto.html#howto_10">coupled manner</A> with other
-codes, or driven through a <A HREF = "Section_python.html">Python interface</A>.
-</P>
-<P>All of these methodologies use a C-style interface to LAMMPS that is
+used in a <a class="reference internal" href="#howto-10"><span>coupled manner</span></a> with other
+codes, or driven through a <a class="reference internal" href="Section_python.html"><em>Python interface</em></a>.</p>
+<p>All of these methodologies use a C-style interface to LAMMPS that is
 provided in the files src/library.cpp and src/library.h.  The
 functions therein have a C-style argument list, but contain C++ code
 you could write yourself in a C++ application that was invoking LAMMPS
 directly.  The C++ code in the functions illustrates how to invoke
 internal LAMMPS operations.  Note that LAMMPS classes are defined
 within a LAMMPS namespace (LAMMPS_NS) if you use them from another C++
-application.
-</P>
-<P>Library.cpp contains these 4 functions:
-</P>
-<PRE>void lammps_open(int, char **, MPI_Comm, void **)
+application.</p>
+<p>Library.cpp contains these 4 functions:</p>
+<div class="highlight-python"><div class="highlight"><pre>void lammps_open(int, char **, MPI_Comm, void **)
 void lammps_close(void *)
 void lammps_file(void *, char *)
-char *lammps_command(void *, char *) 
-</PRE>
-<P>The lammps_open() function is used to initialize LAMMPS, passing in a
-list of strings as if they were <A HREF = "Section_start.html#start_7">command-line
-arguments</A> when LAMMPS is run in
+char *lammps_command(void *, char *)
+</pre></div>
+</div>
+<p>The lammps_open() function is used to initialize LAMMPS, passing in a
+list of strings as if they were <a class="reference internal" href="Section_start.html#start-7"><span>command-line arguments</span></a> when LAMMPS is run in
 stand-alone mode from the command line, and a MPI communicator for
 LAMMPS to run under.  It returns a ptr to the LAMMPS object that is
 created, and which is used in subsequent library calls.  The
 lammps_open() function can be called multiple times, to create
-multiple instances of LAMMPS.
-</P>
-<P>LAMMPS will run on the set of processors in the communicator.  This
+multiple instances of LAMMPS.</p>
+<p>LAMMPS will run on the set of processors in the communicator.  This
 means the calling code can run LAMMPS on all or a subset of
 processors.  For example, a wrapper script might decide to alternate
 between LAMMPS and another code, allowing them both to run on all the
 processors.  Or it might allocate half the processors to LAMMPS and
 half to the other code and run both codes simultaneously before
 syncing them up periodically.  Or it might instantiate multiple
-instances of LAMMPS to perform different calculations.
-</P>
-<P>The lammps_close() function is used to shut down an instance of LAMMPS
-and free all its memory.
-</P>
-<P>The lammps_file() and lammps_command() functions are used to pass a
+instances of LAMMPS to perform different calculations.</p>
+<p>The lammps_close() function is used to shut down an instance of LAMMPS
+and free all its memory.</p>
+<p>The lammps_file() and lammps_command() functions are used to pass a
 file or string to LAMMPS as if it were an input script or single
 command in an input script.  Thus the calling code can read or
 generate a series of LAMMPS commands one line at a time and pass it
 thru the library interface to setup a problem and then run it,
 interleaving the lammps_command() calls with other calls to extract
 information from LAMMPS, perform its own operations, or call another
-code's library.
-</P>
-<P>Other useful functions are also included in library.cpp.  For example:
-</P>
-<PRE>void *lammps_extract_global(void *, char *)
+code&#8217;s library.</p>
+<p>Other useful functions are also included in library.cpp.  For example:</p>
+<div class="highlight-python"><div class="highlight"><pre>void *lammps_extract_global(void *, char *)
 void *lammps_extract_atom(void *, char *)
 void *lammps_extract_compute(void *, char *, int, int)
 void *lammps_extract_fix(void *, char *, int, int, int, int)
@@ -1912,209 +1976,187 @@ void *lammps_extract_variable(void *, char *, char *)
 int lammps_set_variable(void *, char *, char *)
 int lammps_get_natoms(void *)
 void lammps_get_coords(void *, double *)
-void lammps_put_coords(void *, double *) 
-</PRE>
-<P>These can extract various global or per-atom quantities from LAMMPS as
+void lammps_put_coords(void *, double *)
+</pre></div>
+</div>
+<p>These can extract various global or per-atom quantities from LAMMPS as
 well as values calculated by a compute, fix, or variable.  The
-"set_variable" function can set an existing string-style variable to a
+&#8220;set_variable&#8221; function can set an existing string-style variable to a
 new value, so that subsequent LAMMPS commands can access the variable.
-The "get" and "put" operations can retrieve and reset atom
+The &#8220;get&#8221; and &#8220;put&#8221; operations can retrieve and reset atom
 coordinates.  See the library.cpp file and its associated header file
-library.h for details.
-</P>
-<P>The key idea of the library interface is that you can write any
+library.h for details.</p>
+<p>The key idea of the library interface is that you can write any
 functions you wish to define how your code talks to LAMMPS and add
-them to src/library.cpp and src/library.h, as well as to the <A HREF = "Section_python.html">Python
-interface</A>.  The routines you add can access or
+them to src/library.cpp and src/library.h, as well as to the <a class="reference internal" href="Section_python.html"><em>Python interface</em></a>.  The routines you add can access or
 change any LAMMPS data you wish.  The examples/COUPLE and python
 directories have example C++ and C and Python codes which show how a
 driver code can link to LAMMPS as a library, run LAMMPS on a subset of
 processors, grab data from LAMMPS, change it, and put it back into
-LAMMPS.
-</P>
-<HR>
-
-<A NAME = "howto_20"></A><H4>6.20 Calculating thermal conductivity 
-</H4>
-<P>The thermal conductivity kappa of a material can be measured in at
+LAMMPS.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="calculating-thermal-conductivity">
+<span id="howto-20"></span><h2>6.20. Calculating thermal conductivity<a class="headerlink" href="#calculating-thermal-conductivity" title="Permalink to this headline">¶</a></h2>
+<p>The thermal conductivity kappa of a material can be measured in at
 least 4 ways using various options in LAMMPS.  See the examples/KAPPA
 directory for scripts that implement the 4 methods discussed here for
-a simple Lennard-Jones fluid model.  Also, see <A HREF = "Section_howto.html#howto_21">this
-section</A> of the manual for an analogous
-discussion for viscosity.
-</P>
-<P>The thermal conducitivity tensor kappa is a measure of the propensity
+a simple Lennard-Jones fluid model.  Also, see <a class="reference internal" href="#howto-21"><span>this section</span></a> of the manual for an analogous
+discussion for viscosity.</p>
+<p>The thermal conducitivity tensor kappa is a measure of the propensity
 of a material to transmit heat energy in a diffusive manner as given
-by Fourier's law
-</P>
-<P>J = -kappa grad(T)
-</P>
-<P>where J is the heat flux in units of energy per area per time and
+by Fourier&#8217;s law</p>
+<p>J = -kappa grad(T)</p>
+<p>where J is the heat flux in units of energy per area per time and
 grad(T) is the spatial gradient of temperature.  The thermal
 conductivity thus has units of energy per distance per time per degree
 K and is often approximated as an isotropic quantity, i.e. as a
-scalar.
-</P>
-<P>The first method is to setup two thermostatted regions at opposite
+scalar.</p>
+<p>The first method is to setup two thermostatted regions at opposite
 ends of a simulation box, or one in the middle and one at the end of a
 periodic box.  By holding the two regions at different temperatures
-with a <A HREF = "Section_howto.html#howto_13">thermostatting fix</A>, the energy
+with a <a class="reference internal" href="#howto-13"><span>thermostatting fix</span></a>, the energy
 added to the hot region should equal the energy subtracted from the
 cold region and be proportional to the heat flux moving between the
-regions.  See the paper by <A HREF = "#Ikeshoji">Ikeshoji and Hafskjold</A> for
-details of this idea.  Note that thermostatting fixes such as <A HREF = "fix_nh.html">fix
-nvt</A>, <A HREF = "fix_langevin.html">fix langevin</A>, and <A HREF = "fix_temp_rescale.html">fix
-temp/rescale</A> store the cumulative energy they
-add/subtract.
-</P>
-<P>Alternatively, as a second method, the <A HREF = "fix_heat.html">fix heat</A>
+regions.  See the paper by <a class="reference internal" href="#ikeshoji"><span>Ikeshoji and Hafskjold</span></a> for
+details of this idea.  Note that thermostatting fixes such as <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>, and <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a> store the cumulative energy they
+add/subtract.</p>
+<p>Alternatively, as a second method, the <a class="reference internal" href="fix_heat.html"><em>fix heat</em></a>
 command can used in place of thermostats on each of two regions to
 add/subtract specified amounts of energy to both regions.  In both
 cases, the resulting temperatures of the two regions can be monitored
-with the "compute temp/region" command and the temperature profile of
-the intermediate region can be monitored with the <A HREF = "fix_ave_spatial.html">fix
-ave/spatial</A> and <A HREF = "compute_ke_atom.html">compute
-ke/atom</A> commands.
-</P>
-<P>The third method is to perform a reverse non-equilibrium MD simulation
-using the <A HREF = "fix_thermal_conductivity.html">fix thermal/conductivity</A>
+with the &#8220;compute temp/region&#8221; command and the temperature profile of
+the intermediate region can be monitored with the <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a> and <a class="reference internal" href="compute_ke_atom.html"><em>compute ke/atom</em></a> commands.</p>
+<p>The third method is to perform a reverse non-equilibrium MD simulation
+using the <a class="reference internal" href="fix_thermal_conductivity.html"><em>fix thermal/conductivity</em></a>
 command which implements the rNEMD algorithm of Muller-Plathe.
 Kinetic energy is swapped between atoms in two different layers of the
 simulation box.  This induces a temperature gradient between the two
-layers which can be monitored with the <A HREF = "fix_ave_spatial.html">fix
-ave/spatial</A> and <A HREF = "compute_ke_atom.html">compute
-ke/atom</A> commands.  The fix tallies the
-cumulative energy transfer that it performs.  See the <A HREF = "fix_thermal_conductivity.html">fix
-thermal/conductivity</A> command for
-details.
-</P>
-<P>The fourth method is based on the Green-Kubo (GK) formula which
+layers which can be monitored with the <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a> and <a class="reference internal" href="compute_ke_atom.html"><em>compute ke/atom</em></a> commands.  The fix tallies the
+cumulative energy transfer that it performs.  See the <a class="reference internal" href="fix_thermal_conductivity.html"><em>fix thermal/conductivity</em></a> command for
+details.</p>
+<p>The fourth method is based on the Green-Kubo (GK) formula which
 relates the ensemble average of the auto-correlation of the heat flux
 to kappa.  The heat flux can be calculated from the fluctuations of
 per-atom potential and kinetic energies and per-atom stress tensor in
 a steady-state equilibrated simulation.  This is in contrast to the
 two preceding non-equilibrium methods, where energy flows continuously
-between hot and cold regions of the simulation box.
-</P>
-<P>The <A HREF = "compute_heat_flux.html">compute heat/flux</A> command can calculate
+between hot and cold regions of the simulation box.</p>
+<p>The <a class="reference internal" href="compute_heat_flux.html"><em>compute heat/flux</em></a> command can calculate
 the needed heat flux and describes how to implement the Green_Kubo
-formalism using additional LAMMPS commands, such as the <A HREF = "fix_ave_correlate.html">fix
-ave/correlate</A> command to calculate the needed
-auto-correlation.  See the doc page for the <A HREF = "compute_heat_flux.html">compute
-heat/flux</A> command for an example input script
+formalism using additional LAMMPS commands, such as the <a class="reference internal" href="fix_ave_correlate.html"><em>fix ave/correlate</em></a> command to calculate the needed
+auto-correlation.  See the doc page for the <a class="reference internal" href="compute_heat_flux.html"><em>compute heat/flux</em></a> command for an example input script
 that calculates the thermal conductivity of solid Ar via the GK
-formalism.
-</P>
-<HR>
-
-<A NAME = "howto_21"></A><H4>6.21 Calculating viscosity 
-</H4>
-<P>The shear viscosity eta of a fluid can be measured in at least 4 ways
+formalism.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="calculating-viscosity">
+<span id="howto-21"></span><h2>6.21. Calculating viscosity<a class="headerlink" href="#calculating-viscosity" title="Permalink to this headline">¶</a></h2>
+<p>The shear viscosity eta of a fluid can be measured in at least 4 ways
 using various options in LAMMPS.  See the examples/VISCOSITY directory
 for scripts that implement the 4 methods discussed here for a simple
-Lennard-Jones fluid model.  Also, see <A HREF = "Section_howto.html#howto_20">this
-section</A> of the manual for an analogous
-discussion for thermal conductivity.
-</P>
-<P>Eta is a measure of the propensity of a fluid to transmit momentum in
+Lennard-Jones fluid model.  Also, see <a class="reference internal" href="#howto-20"><span>this section</span></a> of the manual for an analogous
+discussion for thermal conductivity.</p>
+<p>Eta is a measure of the propensity of a fluid to transmit momentum in
 a direction perpendicular to the direction of velocity or momentum
 flow.  Alternatively it is the resistance the fluid has to being
-sheared.  It is given by
-</P>
-<P>J = -eta grad(Vstream)
-</P>
-<P>where J is the momentum flux in units of momentum per area per time.
+sheared.  It is given by</p>
+<p>J = -eta grad(Vstream)</p>
+<p>where J is the momentum flux in units of momentum per area per time.
 and grad(Vstream) is the spatial gradient of the velocity of the fluid
 moving in another direction, normal to the area through which the
-momentum flows.  Viscosity thus has units of pressure-time.
-</P>
-<P>The first method is to perform a non-equlibrium MD (NEMD) simulation
-by shearing the simulation box via the <A HREF = "fix_deform.html">fix deform</A>
-command, and using the <A HREF = "fix_nvt_sllod.html">fix nvt/sllod</A> command to
+momentum flows.  Viscosity thus has units of pressure-time.</p>
+<p>The first method is to perform a non-equlibrium MD (NEMD) simulation
+by shearing the simulation box via the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a>
+command, and using the <a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a> command to
 thermostat the fluid via the SLLOD equations of motion.
 Alternatively, as a second method, one or more moving walls can be
 used to shear the fluid in between them, again with some kind of
 thermostat that modifies only the thermal (non-shearing) components of
-velocity to prevent the fluid from heating up.
-</P>
-<P>In both cases, the velocity profile setup in the fluid by this
-procedure can be monitored by the <A HREF = "fix_ave_spatial.html">fix
-ave/spatial</A> command, which determines
+velocity to prevent the fluid from heating up.</p>
+<p>In both cases, the velocity profile setup in the fluid by this
+procedure can be monitored by the <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a> command, which determines
 grad(Vstream) in the equation above.  E.g. the derivative in the
 y-direction of the Vx component of fluid motion or grad(Vstream) =
 dVx/dy.  The Pxy off-diagonal component of the pressure or stress
-tensor, as calculated by the <A HREF = "compute_pressure.html">compute pressure</A>
+tensor, as calculated by the <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a>
 command, can also be monitored, which is the J term in the equation
-above.  See <A HREF = "Section_howto.html#howto_13">this section</A> of the manual
-for details on NEMD simulations.
-</P>
-<P>The third method is to perform a reverse non-equilibrium MD simulation
-using the <A HREF = "fix_viscosity.html">fix viscosity</A> command which implements
+above.  See <a class="reference internal" href="#howto-13"><span>this section</span></a> of the manual
+for details on NEMD simulations.</p>
+<p>The third method is to perform a reverse non-equilibrium MD simulation
+using the <a class="reference internal" href="fix_viscosity.html"><em>fix viscosity</em></a> command which implements
 the rNEMD algorithm of Muller-Plathe.  Momentum in one dimension is
 swapped between atoms in two different layers of the simulation box in
 a different dimension.  This induces a velocity gradient which can be
-monitored with the <A HREF = "fix_ave_spatial.html">fix ave/spatial</A> command.
+monitored with the <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a> command.
 The fix tallies the cummulative momentum transfer that it performs.
-See the <A HREF = "fix_viscosity.html">fix viscosity</A> command for details.
-</P>
-<P>The fourth method is based on the Green-Kubo (GK) formula which
+See the <a class="reference internal" href="fix_viscosity.html"><em>fix viscosity</em></a> command for details.</p>
+<p>The fourth method is based on the Green-Kubo (GK) formula which
 relates the ensemble average of the auto-correlation of the
 stress/pressure tensor to eta.  This can be done in a steady-state
 equilibrated simulation which is in contrast to the two preceding
 non-equilibrium methods, where momentum flows continuously through the
-simulation box.
-</P>
-<P>Here is an example input script that calculates the viscosity of
-liquid Ar via the GK formalism:
-</P>
-<PRE># Sample LAMMPS input script for viscosity of liquid Ar 
-</PRE>
-<PRE>units       real
+simulation box.</p>
+<p>Here is an example input script that calculates the viscosity of
+liquid Ar via the GK formalism:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="c"># Sample LAMMPS input script for viscosity of liquid Ar</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>units       real
 variable    T equal 86.4956
 variable    V equal vol
 variable    dt equal 4.0
 variable    p equal 400     # correlation length
 variable    s equal 5       # sample interval
-variable    d equal $p*$s   # dump interval 
-</PRE>
-<PRE># convert from LAMMPS real units to SI 
-</PRE>
-<PRE>variable    kB equal 1.3806504e-23    # [J/K/</B> Boltzmann
+variable    d equal $p*$s   # dump interval
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre><span class="c"># convert from LAMMPS real units to SI</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>variable    kB equal 1.3806504e-23    # [J/K/** Boltzmann
 variable    atm2Pa equal 101325.0
 variable    A2m equal 1.0e-10
 variable    fs2s equal 1.0e-15
-variable    convert equal ${atm2Pa}*${atm2Pa}*${fs2s}*${A2m}*${A2m}*${A2m} 
-</PRE>
-<PRE># setup problem 
-</PRE>
-<PRE>dimension    3
+variable    convert equal ${atm2Pa}*${atm2Pa}*${fs2s}*${A2m}*${A2m}*${A2m}
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre><span class="c"># setup problem</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>dimension    3
 boundary     p p p
 lattice      fcc 5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
 region       box block 0 4 0 4 0 4
 create_box   1 box
 create_atoms 1 box
-mass	     1 39.948
+mass      1 39.948
 pair_style   lj/cut 13.0
 pair_coeff   * * 0.2381 3.405
 timestep     ${dt}
-thermo	     $d 
-</PRE>
-<PRE># equilibration and thermalization 
-</PRE>
-<PRE>velocity     all create $T 102486 mom yes rot yes dist gaussian
+thermo            $d
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre><span class="c"># equilibration and thermalization</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>velocity     all create $T 102486 mom yes rot yes dist gaussian
 fix          NVT all nvt temp $T $T 10 drag 0.2
-run          8000 
-</PRE>
-<PRE># viscosity calculation, switch to NVE if desired 
-</PRE>
-<PRE>#unfix       NVT
-#fix         NVE all nve 
-</PRE>
-<PRE>reset_timestep 0
+run          8000
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre><span class="c"># viscosity calculation, switch to NVE if desired</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre><span class="c">#unfix       NVT</span>
+<span class="c">#fix         NVE all nve</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>reset_timestep 0
 variable     pxy equal pxy
 variable     pxz equal pxz
 variable     pyz equal pyz
-fix          SS all ave/correlate $s $p $d &
+fix          SS all ave/correlate $s $p $d &amp;
              v_pxy v_pxz v_pyz type auto file S0St.dat ave running
 variable     scale equal ${convert}/(${kB}*$T)*$V*$s*${dt}
 variable     v11 equal trap(f_SS[3])*${scale}
@@ -2124,200 +2166,211 @@ thermo_style custom step temp press v_pxy v_pxz v_pyz v_v11 v_v22 v_v33
 run          100000
 variable     v equal (v_v11+v_v22+v_v33)/3.0
 variable     ndens equal count(all)/vol
-print        "average viscosity: $v [Pa.s/</B> @ $T K, ${ndens} /A^3" 
-</PRE>
-<HR>
-
-<A NAME = "howto_22"></A><H4>6.22 Calculating a diffusion coefficient 
-</H4>
-<P>The diffusion coefficient D of a material can be measured in at least
+print        &quot;average viscosity: $v [Pa.s/** @ $T K, ${ndens} /A^3&quot;
+</pre></div>
+</div>
+<hr class="docutils" />
+</div>
+<div class="section" id="calculating-a-diffusion-coefficient">
+<span id="howto-22"></span><h2>6.22. Calculating a diffusion coefficient<a class="headerlink" href="#calculating-a-diffusion-coefficient" title="Permalink to this headline">¶</a></h2>
+<p>The diffusion coefficient D of a material can be measured in at least
 2 ways using various options in LAMMPS.  See the examples/DIFFUSE
 directory for scripts that implement the 2 methods discussed here for
-a simple Lennard-Jones fluid model.
-</P>
-<P>The first method is to measure the mean-squared displacement (MSD) of
-the system, via the <A HREF = "compute_msd.html">compute msd</A> command.  The slope
+a simple Lennard-Jones fluid model.</p>
+<p>The first method is to measure the mean-squared displacement (MSD) of
+the system, via the <a class="reference internal" href="compute_msd.html"><em>compute msd</em></a> command.  The slope
 of the MSD versus time is proportional to the diffusion coefficient.
 The instantaneous MSD values can be accumulated in a vector via the
-<A HREF = "fix_vector.html">fix vector</A> command, and a line fit to the vector to
-compute its slope via the <A HREF = "variable.html">variable slope</A> function, and
-thus extract D.
-</P>
-<P>The second method is to measure the velocity auto-correlation function
-(VACF) of the system, via the <A HREF = "compute_vacf.html">compute vacf</A>
+<a class="reference internal" href="fix_vector.html"><em>fix vector</em></a> command, and a line fit to the vector to
+compute its slope via the <a class="reference internal" href="variable.html"><em>variable slope</em></a> function, and
+thus extract D.</p>
+<p>The second method is to measure the velocity auto-correlation function
+(VACF) of the system, via the <a class="reference internal" href="compute_vacf.html"><em>compute vacf</em></a>
 command.  The time-integral of the VACF is proportional to the
 diffusion coefficient.  The instantaneous VACF values can be
-accumulated in a vector via the <A HREF = "fix_vector.html">fix vector</A> command,
-and time integrated via the <A HREF = "variable.html">variable trap</A> function,
-and thus extract D.
-</P>
-<HR>
-
-<A NAME = "howto_23"></A><H4>6.23 Using chunks to calculate system properties 
-</H4>
-<P>In LAMMS, "chunks" are collections of atoms, as defined by the
-<A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command, which assigns
+accumulated in a vector via the <a class="reference internal" href="fix_vector.html"><em>fix vector</em></a> command,
+and time integrated via the <a class="reference internal" href="variable.html"><em>variable trap</em></a> function,
+and thus extract D.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="using-chunks-to-calculate-system-properties">
+<span id="howto-23"></span><h2>6.23. Using chunks to calculate system properties<a class="headerlink" href="#using-chunks-to-calculate-system-properties" title="Permalink to this headline">¶</a></h2>
+<p>In LAMMS, &#8220;chunks&#8221; are collections of atoms, as defined by the
+<a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command, which assigns
 each atom to a chunk ID (or to no chunk at all).  The number of chunks
 and the assignment of chunk IDs to atoms can be static or change over
-time.  Examples of "chunks" are molecules or spatial bins or atoms
-with similar values (e.g. coordination number or potential energy).
-</P>
-<P>The per-atom chunk IDs can be used as input to two other kinds of
-commands, to calculate various properties of a system:
-</P>
-<UL><LI><A HREF = "fix_ave_chunk.html">fix ave/chunk</A>
-<LI>any of the <A HREF = "compute.html">compute */chunk</A> commands 
-</UL>
-<P>Here, each of the 3 kinds of chunk-related commands is briefly
+time.  Examples of &#8220;chunks&#8221; are molecules or spatial bins or atoms
+with similar values (e.g. coordination number or potential energy).</p>
+<p>The per-atom chunk IDs can be used as input to two other kinds of
+commands, to calculate various properties of a system:</p>
+<ul class="simple">
+<li><a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a></li>
+<li>any of the <a class="reference internal" href="compute.html"><em>compute */chunk</em></a> commands</li>
+</ul>
+<p>Here, each of the 3 kinds of chunk-related commands is briefly
 overviewed.  Then some examples are given of how to compute different
-properties with chunk commands.
-</P>
-<H5>Compute chunk/atom command: 
-</H5>
-<P>This compute can assign atoms to chunks of various styles.  Only atoms
+properties with chunk commands.</p>
+<div class="section" id="compute-chunk-atom-command">
+<h3>6.23.1. Compute chunk/atom command:<a class="headerlink" href="#compute-chunk-atom-command" title="Permalink to this headline">¶</a></h3>
+<p>This compute can assign atoms to chunks of various styles.  Only atoms
 in the specified group and optional specified region are assigned to a
-chunk.  Here are some possible chunk definitions:
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD >atoms in same molecule </TD><TD > chunk ID = molecule ID </TD></TR>
-<TR><TD >atoms of same atom type </TD><TD > chunk ID = atom type </TD></TR>
-<TR><TD >all atoms with same atom property (charge, radius, etc) </TD><TD > chunk ID = output of compute property/atom </TD></TR>
-<TR><TD >atoms in same cluster </TD><TD > chunk ID = output of <A HREF = "compute_cluster_atom.html">compute cluster/atom</A> command </TD></TR>
-<TR><TD >atoms in same spatial bin </TD><TD > chunk ID = bin ID </TD></TR>
-<TR><TD >atoms in same rigid body </TD><TD > chunk ID = molecule ID used to define rigid bodies </TD></TR>
-<TR><TD >atoms with similar potential energy </TD><TD > chunk ID = output of <A HREF = "compute_pe_atom.html">compute pe/atom</A> </TD></TR>
-<TR><TD >atoms with same local defect structure </TD><TD > chunk ID = output of <A HREF = "compute_centro_atom.html">compute centro/atom</A> or <A HREF = "compute_coord_atom.html">compute coord/atom</A> command 
-</TD></TR></TABLE></DIV>
-
-<P>Note that chunk IDs are integer values, so for atom properties or
+chunk.  Here are some possible chunk definitions:</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="31%" />
+<col width="69%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>atoms in same molecule</td>
+<td>chunk ID = molecule ID</td>
+</tr>
+<tr class="row-even"><td>atoms of same atom type</td>
+<td>chunk ID = atom type</td>
+</tr>
+<tr class="row-odd"><td>all atoms with same atom property (charge, radius, etc)</td>
+<td>chunk ID = output of compute property/atom</td>
+</tr>
+<tr class="row-even"><td>atoms in same cluster</td>
+<td>chunk ID = output of <a class="reference internal" href="compute_cluster_atom.html"><em>compute cluster/atom</em></a> command</td>
+</tr>
+<tr class="row-odd"><td>atoms in same spatial bin</td>
+<td>chunk ID = bin ID</td>
+</tr>
+<tr class="row-even"><td>atoms in same rigid body</td>
+<td>chunk ID = molecule ID used to define rigid bodies</td>
+</tr>
+<tr class="row-odd"><td>atoms with similar potential energy</td>
+<td>chunk ID = output of <a class="reference internal" href="compute_pe_atom.html"><em>compute pe/atom</em></a></td>
+</tr>
+<tr class="row-even"><td>atoms with same local defect structure</td>
+<td>chunk ID = output of <a class="reference internal" href="compute_centro_atom.html"><em>compute centro/atom</em></a> or <a class="reference internal" href="compute_coord_atom.html"><em>compute coord/atom</em></a> command</td>
+</tr>
+</tbody>
+</table>
+<p>Note that chunk IDs are integer values, so for atom properties or
 computes that produce a floating point value, they will be truncated
 to an integer.  You could also use the compute in a variable that
-scales the floating point value to spread it across multiple intergers.
-</P>
-<P>Spatial bins can be of various kinds, e.g. 1d bins = slabs, 2d bins =
-pencils, 3d bins = boxes, spherical bins, cylindrical bins.
-</P>
-<P>This compute also calculates the number of chunks <I>Nchunk</I>, which is
-used by other commands to tally per-chunk data.  <I>Nchunk</I> can be a
+scales the floating point value to spread it across multiple intergers.</p>
+<p>Spatial bins can be of various kinds, e.g. 1d bins = slabs, 2d bins =
+pencils, 3d bins = boxes, spherical bins, cylindrical bins.</p>
+<p>This compute also calculates the number of chunks <em>Nchunk</em>, which is
+used by other commands to tally per-chunk data.  <em>Nchunk</em> can be a
 static value or change over time (e.g. the number of clusters).  The
 chunk ID for an individual atom can also be static (e.g. a molecule
-ID), or dynamic (e.g. what spatial bin an atom is in as it moves).
-</P>
-<P>Note that this compute allows the per-atom output of other
-<A HREF = "compute.html">computes</A>, <A HREF = "fix.html">fixes</A>, and
-<A HREF = "variable.html">variables</A> to be used to define chunk IDs for each
+ID), or dynamic (e.g. what spatial bin an atom is in as it moves).</p>
+<p>Note that this compute allows the per-atom output of other
+<a class="reference internal" href="compute.html"><em>computes</em></a>, <a class="reference internal" href="fix.html"><em>fixes</em></a>, and
+<a class="reference internal" href="variable.html"><em>variables</em></a> to be used to define chunk IDs for each
 atom.  This means you can write your own compute or fix to output a
 per-atom quantity to use as chunk ID.  See
-<A HREF = "Section_modify.html">Section_modify</A> of the documentation for how to
-do this.  You can also define a <A HREF = "variable.html">per-atom variable</A> in
+<a class="reference internal" href="Section_modify.html"><em>Section_modify</em></a> of the documentation for how to
+do this.  You can also define a <a class="reference internal" href="variable.html"><em>per-atom variable</em></a> in
 the input script that uses a formula to generate a chunk ID for each
-atom.
-</P>
-<H5>Fix ave/chunk command: 
-</H5>
-<P>This fix takes the ID of a <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command as input.  For each chunk,
+atom.</p>
+</div>
+<div class="section" id="fix-ave-chunk-command">
+<h3>6.23.2. Fix ave/chunk command:<a class="headerlink" href="#fix-ave-chunk-command" title="Permalink to this headline">¶</a></h3>
+<p>This fix takes the ID of a <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command as input.  For each chunk,
 it then sums one or more specified per-atom values over the atoms in
 each chunk.  The per-atom values can be any atom property, such as
 velocity, force, charge, potential energy, kinetic energy, stress,
 etc.  Additional keywords are defined for per-chunk properties like
 density and temperature.  More generally any per-atom value generated
-by other <A HREF = "compute.html">computes</A>, <A HREF = "fix.html">fixes</A>, and <A HREF = "variable.html">per-atom
-variables</A>, can be summed over atoms in each chunk.
-</P>
-<P>Similar to other averaging fixes, this fix allows the summed per-chunk
+by other <a class="reference internal" href="compute.html"><em>computes</em></a>, <a class="reference internal" href="fix.html"><em>fixes</em></a>, and <a class="reference internal" href="variable.html"><em>per-atom variables</em></a>, can be summed over atoms in each chunk.</p>
+<p>Similar to other averaging fixes, this fix allows the summed per-chunk
 values to be time-averaged in various ways, and output to a file.  The
 fix produces a global array as output with one row of values per
-chunk.
-</P>
-<H5>Compute */chunk commands: 
-</H5>
-<P>Currently the following computes operate on chunks of atoms to produce
-per-chunk values.
-</P>
-<UL><LI><A HREF = "compute_com_chunk.html">compute com/chunk</A>
-<LI><A HREF = "compute_gyration_chunk.html">compute gyration/chunk</A>
-<LI><A HREF = "compute_inertia_chunk.html">compute inertia/chunk</A>
-<LI><A HREF = "compute_msd_chunk.html">compute msd/chunk</A>
-<LI><A HREF = "compute_property_chunk.html">compute property/chunk</A>
-<LI><A HREF = "compute_temp_chunk.html">compute temp/chunk</A>
-<LI><A HREF = "compute_vcm_chunk.html">compute torque/chunk</A>
-<LI><A HREF = "compute_vcm_chunk.html">compute vcm/chunk</A> 
-</UL>
-<P>They each take the ID of a <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command as input.  As their names
+chunk.</p>
+</div>
+<div class="section" id="compute-chunk-commands">
+<h3>6.23.3. Compute <a href="#id68"><span class="problematic" id="id69">*</span></a>/chunk commands:<a class="headerlink" href="#compute-chunk-commands" title="Permalink to this headline">¶</a></h3>
+<p>Currently the following computes operate on chunks of atoms to produce
+per-chunk values.</p>
+<ul class="simple">
+<li><a class="reference internal" href="compute_com_chunk.html"><em>compute com/chunk</em></a></li>
+<li><a class="reference internal" href="compute_gyration_chunk.html"><em>compute gyration/chunk</em></a></li>
+<li><a class="reference internal" href="compute_inertia_chunk.html"><em>compute inertia/chunk</em></a></li>
+<li><a class="reference internal" href="compute_msd_chunk.html"><em>compute msd/chunk</em></a></li>
+<li><a class="reference internal" href="compute_property_chunk.html"><em>compute property/chunk</em></a></li>
+<li><a class="reference internal" href="compute_temp_chunk.html"><em>compute temp/chunk</em></a></li>
+<li><a class="reference internal" href="compute_vcm_chunk.html"><em>compute torque/chunk</em></a></li>
+<li><a class="reference internal" href="compute_vcm_chunk.html"><em>compute vcm/chunk</em></a></li>
+</ul>
+<p>They each take the ID of a <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command as input.  As their names
 indicate, they calculate the center-of-mass, radius of gyration,
 moments of inertia, mean-squared displacement, temperature, torque,
-and velocity of center-of-mass for each chunk of atoms.  The <A HREF = "compute_property_chunk.html">compute
-property/chunk</A> command can tally the
-count of atoms in each chunk and extract other per-chunk properties.
-</P>
-<P>The reason these various calculations are not part of the <A HREF = "fix_ave_chunk.html">fix
-ave/chunk command</A>, is that each requires a more
+and velocity of center-of-mass for each chunk of atoms.  The <a class="reference internal" href="compute_property_chunk.html"><em>compute property/chunk</em></a> command can tally the
+count of atoms in each chunk and extract other per-chunk properties.</p>
+<p>The reason these various calculations are not part of the <a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk command</em></a>, is that each requires a more
 complicated operation than simply summing and averaging over per-atom
 values in each chunk.  For example, many of them require calculation
 of a center of mass, which requires summing mass*position over the
-atoms and then dividing by summed mass.
-</P>
-<P>All of these computes produce a global vector or global array as
+atoms and then dividing by summed mass.</p>
+<p>All of these computes produce a global vector or global array as
 output, wih one or more values per chunk.  They can be used
-in various ways:
-</P>
-<UL><LI>As input to the <A HREF = "fix_ave_time.html">fix ave/time</A> command, which can
-write the values to a file and optionally time average them. 
-
-<LI>As input to the <A HREF = "fix_ave_histo.html">fix ave/histo</A> command to
+in various ways:</p>
+<ul class="simple">
+<li>As input to the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command, which can
+write the values to a file and optionally time average them.</li>
+<li>As input to the <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a> command to
 histogram values across chunks.  E.g. a histogram of cluster sizes or
-molecule diffusion rates. 
-
-<LI>As input to special functions of <A HREF = "variable.html">equal-style
-variables</A>, like sum() and max().  E.g. to find the
-largest cluster or fastest diffusing molecule. 
-</UL>
-<H5>Example calculations with chunks 
-</H5>
-<P>Here are eaxmples using chunk commands to calculate various
-properties:
-</P>
-<P>(1) Average velocity in each of 1000 2d spatial bins:
-</P>
-<PRE>compute cc1 all chunk/atom bin/2d x 0.0 0.1 y lower 0.01 units reduced
-fix 1 all ave/chunk 100 10 1000 cc1 vx vy file tmp.out 
-</PRE>
-<P>(2) Temperature in each spatial bin, after subtracting a flow
-velocity:
-</P>
-<PRE>compute cc1 all chunk/atom bin/2d x 0.0 0.1 y lower 0.1 units reduced
+molecule diffusion rates.</li>
+<li>As input to special functions of <a class="reference internal" href="variable.html"><em>equal-style variables</em></a>, like sum() and max().  E.g. to find the
+largest cluster or fastest diffusing molecule.</li>
+</ul>
+</div>
+<div class="section" id="example-calculations-with-chunks">
+<h3>6.23.4. Example calculations with chunks<a class="headerlink" href="#example-calculations-with-chunks" title="Permalink to this headline">¶</a></h3>
+<p>Here are eaxmples using chunk commands to calculate various
+properties:</p>
+<ol class="arabic simple">
+<li>Average velocity in each of 1000 2d spatial bins:</li>
+</ol>
+<div class="highlight-python"><div class="highlight"><pre>compute cc1 all chunk/atom bin/2d x 0.0 0.1 y lower 0.01 units reduced
+fix 1 all ave/chunk 100 10 1000 cc1 vx vy file tmp.out
+</pre></div>
+</div>
+<p>(2) Temperature in each spatial bin, after subtracting a flow
+velocity:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute cc1 all chunk/atom bin/2d x 0.0 0.1 y lower 0.1 units reduced
 compute vbias all temp/profile 1 0 0 y 10
-fix 1 all ave/chunk 100 10 1000 cc1 temp bias vbias file tmp.out 
-</PRE>
-<P>(3) Center of mass of each molecule:
-</P>
-<PRE>compute cc1 all chunk/atom molecule
+fix 1 all ave/chunk 100 10 1000 cc1 temp bias vbias file tmp.out
+</pre></div>
+</div>
+<ol class="arabic simple" start="3">
+<li>Center of mass of each molecule:</li>
+</ol>
+<div class="highlight-python"><div class="highlight"><pre>compute cc1 all chunk/atom molecule
 compute myChunk all com/chunk cc1
-fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
-</PRE>
-<P>(4) Total force on each molecule and ave/max across all molecules:
-</P>
-<PRE>compute cc1 all chunk/atom molecule
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector
+</pre></div>
+</div>
+<ol class="arabic simple" start="4">
+<li>Total force on each molecule and ave/max across all molecules:</li>
+</ol>
+<div class="highlight-python"><div class="highlight"><pre>compute cc1 all chunk/atom molecule
 fix 1 all ave/chunk 1000 1 1000 cc1 fx fy fz file tmp.out
-variable xave equal ave(f_1<B>2</B>)
-variable xmax equal max(f_1<B>2</B>)
+variable xave equal ave(f_1**2**)
+variable xmax equal max(f_1**2**)
 thermo 1000
-thermo_style custom step temp v_xave v_xmax 
-</PRE>
-<P>(5) Histogram of cluster sizes:
-</P>
-<PRE>compute cluster all cluster/atom 1.0
+thermo_style custom step temp v_xave v_xmax
+</pre></div>
+</div>
+<ol class="arabic simple" start="5">
+<li>Histogram of cluster sizes:</li>
+</ol>
+<div class="highlight-python"><div class="highlight"><pre>compute cluster all cluster/atom 1.0
 compute cc1 all chunk/atom c_cluster compress yes
 compute size all property/chunk cc1 count
-fix 1 all ave/histo 100 1 100 0 20 20 c_size mode vector ave running beyond ignore file tmp.histo 
-</PRE>
-<HR>
-
-<A NAME = "howto_24"></A><H4>6.24 Setting parameters for the <A HREF = "kspace_style.html">kspace_style pppm/disp</A> command 
-</H4>
-<P>The PPPM method computes interactions by splitting the pair potential
+fix 1 all ave/histo 100 1 100 0 20 20 c_size mode vector ave running beyond ignore file tmp.histo
+</pre></div>
+</div>
+<hr class="docutils" />
+</div>
+</div>
+<div class="section" id="setting-parameters-for-the-kspace-style-pppm-disp-command">
+<span id="howto-24"></span><h2>6.24. Setting parameters for the <a class="reference internal" href="kspace_style.html"><em>kspace_style pppm/disp</em></a> command<a class="headerlink" href="#setting-parameters-for-the-kspace-style-pppm-disp-command" title="Permalink to this headline">¶</a></h2>
+<p>The PPPM method computes interactions by splitting the pair potential
 into two parts, one of which is computed in a normal pairwise fashion,
 the so-called real-space part, and one of which is computed using the
 Fourier transform, the so called reciprocal-space or kspace part.  For
@@ -2334,33 +2387,30 @@ real-space error of the PPPM for dispersion has a clear physical
 interpretation: the underprediction of cohesion. As a consequence, the
 real-space error has a much stronger effect than the kspace error on
 simulation results for pppm/disp.  Parameters must thus be chosen in a
-way that this error is much smaller than the kspace error.
-</P>
-<P>When using pppm/disp and not making any specifications on the PPPM
+way that this error is much smaller than the kspace error.</p>
+<p>When using pppm/disp and not making any specifications on the PPPM
 parameters via the kspace modify command, parameters will be tuned
 such that the real-space error and the kspace error are equal.  This
 will result in simulations that are either inaccurate or slow, both of
 which is not desirable. For selecting parameters for the pppm/disp
 that provide fast and accurate simulations, there are two approaches,
-which both have their up- and downsides.
-</P>
-<P>The first approach is to set desired real-space an kspace accuracies
-via the <I>kspace_modify force/disp/real</I> and <I>kspace_modify
-force/disp/kspace</I> commands. Note that the accuracies have to be
+which both have their up- and downsides.</p>
+<p>The first approach is to set desired real-space an kspace accuracies
+via the <em>kspace_modify force/disp/real</em> and <em>kspace_modify
+force/disp/kspace</em> commands. Note that the accuracies have to be
 specified in force units and are thus dependend on the chosen unit
 settings. For real units, 0.0001 and 0.002 seem to provide reasonable
 accurate and efficient computations for the real-space and kspace
 accuracies.  0.002 and 0.05 work well for most systems using lj
 units. PPPM parameters will be generated based on the desired
 accuracies. The upside of this approach is that it usually provides a
-good set of parameters and will work for both the <I>kspace_modify diff
-ad</I> and <I>kspace_modify diff ik</I> options.  The downside of the method
+good set of parameters and will work for both the <em>kspace_modify diff
+ad</em> and <em>kspace_modify diff ik</em> options.  The downside of the method
 is that setting the PPPM parameters will take some time during the
-initialization of the simulation.
-</P>
-<P>The second approach is to set the parameters for the pppm/disp
-explicitly using the <I>kspace_modify mesh/disp</I>, <I>kspace_modify
-order/disp</I>, and <I>kspace_modify gewald/disp</I> commands. This approach
+initialization of the simulation.</p>
+<p>The second approach is to set the parameters for the pppm/disp
+explicitly using the <em>kspace_modify mesh/disp</em>, <em>kspace_modify
+order/disp</em>, and <em>kspace_modify gewald/disp</em> commands. This approach
 requires a more experienced user who understands well the impact of
 the choice of parameters on the simulation accuracy and
 performance. This approach provides a fast initialization of the
@@ -2370,36 +2420,32 @@ far-from-optimal conditions for other simulations. For example,
 parametes that provide accurate and fast computations for
 all-atomistic force fields can provide insufficient accuracy or
 united-atomistic force fields (which is related to that the latter
-typically have larger dispersion coefficients).
-</P>
-<P>To avoid inaccurate or inefficient simulations, the pppm/disp stops
+typically have larger dispersion coefficients).</p>
+<p>To avoid inaccurate or inefficient simulations, the pppm/disp stops
 simulations with an error message if no action is taken to control the
 PPPM parameters. If the automatic parameter generation is desired and
 real-space and kspace accuracies are desired to be equal, this error
-message can be suppressed using the <I>kspace_modify disp/auto yes</I>
-command.
-</P>
-<P>A reasonable approach that combines the upsides of both methods is to
-make the first run using the <I>kspace_modify force/disp/real</I> and
-<I>kspace_modify force/disp/kspace</I> commands, write down the PPPM
+message can be suppressed using the <em>kspace_modify disp/auto yes</em>
+command.</p>
+<p>A reasonable approach that combines the upsides of both methods is to
+make the first run using the <em>kspace_modify force/disp/real</em> and
+<em>kspace_modify force/disp/kspace</em> commands, write down the PPPM
 parameters from the outut, and specify these parameters using the
 second approach in subsequent runs (which have the same composition,
-force field, and approximately the same volume).
-</P>
-<P>Concerning the performance of the pppm/disp there are two more things
+force field, and approximately the same volume).</p>
+<p>Concerning the performance of the pppm/disp there are two more things
 to consider. The first is that when using the pppm/disp, the cutoff
 parameter does no longer affect the accuracy of the simulation
 (subject to that gewald/disp is adjusted when changing the cutoff).
 The performance can thus be increased by examining different values
 for the cutoff parameter. A lower bound for the cutoff is only set by
-the truncation error of the repulsive term of pair potentials.
-</P>
-<P>The second is that the mixing rule of the pair style has an impact on
+the truncation error of the repulsive term of pair potentials.</p>
+<p>The second is that the mixing rule of the pair style has an impact on
 the computation time when using the pppm/disp. Fastest computations
 are achieved when using the geometric mixing rule. Using the
 arithmetic mixing rule substantially increases the computational cost.
-The computational overhead can be reduced using the <I>kspace_modify
-mix/disp geom</I> and <I>kspace_modify splittol</I> commands. The first
+The computational overhead can be reduced using the <em>kspace_modify
+mix/disp geom</em> and <em>kspace_modify splittol</em> commands. The first
 command simply enforces geometric mixing of the dispersion
 coeffiecients in kspace computations.  This introduces some error in
 the computations but will also significantly speed-up the
@@ -2407,41 +2453,36 @@ simulations. The second keyword sets the accuracy with which the
 dispersion coefficients are approximated using a matrix factorization
 approach.  This may result in better accuracy then using the first
 command, but will usually also not provide an equally good increase of
-efficiency.
-</P>
-<P>Finally, pppm/disp can also be used when no mixing rules apply.
-This can be achieved using the <I>kspace_modify mix/disp none</I> command.
+efficiency.</p>
+<p>Finally, pppm/disp can also be used when no mixing rules apply.
+This can be achieved using the <em>kspace_modify mix/disp none</em> command.
 Note that the code does not check automatically whether any mixing
 rule is fulfilled. If mixing rules do not apply, the user will have
-to specify this command explicitly.
-</P>
-<HR>
-
-<A NAME = "howto_25"></A><H4>6.25 Polarizable models 
-</H4>
-<P>In polarizable force fields the charge distributions in molecules and
+to specify this command explicitly.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="polarizable-models">
+<span id="howto-25"></span><h2>6.25. Polarizable models<a class="headerlink" href="#polarizable-models" title="Permalink to this headline">¶</a></h2>
+<p>In polarizable force fields the charge distributions in molecules and
 materials respond to their electrostatic environements. Polarizable
-systems can be simulated in LAMMPS using three methods:
-</P>
-<UL><LI>the fluctuating charge method, implemented in the <A HREF = "fix_qeq.html">QEQ</A>
-package, 
-
-<LI>the adiabatic core-shell method, implemented in the
-<A HREF = "#howto_26">CORESHELL</A> package, 
-
-<LI>the thermalized Drude dipole method, implemented in the
-<A HREF = "#howto_27">USER-DRUDE</A> package. 
-</UL>
-<P>The fluctuating charge method calculates instantaneous charges on
+systems can be simulated in LAMMPS using three methods:</p>
+<ul class="simple">
+<li>the fluctuating charge method, implemented in the <a class="reference internal" href="fix_qeq.html"><em>QEQ</em></a>
+package,</li>
+<li>the adiabatic core-shell method, implemented in the
+<a class="reference internal" href="#howto-26"><span>CORESHELL</span></a> package,</li>
+<li>the thermalized Drude dipole method, implemented in the
+<a class="reference internal" href="#howto-27"><span>USER-DRUDE</span></a> package.</li>
+</ul>
+<p>The fluctuating charge method calculates instantaneous charges on
 interacting atoms based on the electronegativity equalization
-principle. It is implemented in the <A HREF = "fix_qeq.html">fix qeq</A> which is
+principle. It is implemented in the <a class="reference internal" href="fix_qeq.html"><em>fix qeq</em></a> which is
 available in several variants. It is a relatively efficient technique
 since no additional particles are introduced. This method allows for
 charge transfer between molecules or atom groups. However, because the
 charges are located at the interaction sites, off-plane components of
-polarization cannot be represented in planar molecules or atom groups.
-</P>
-<P>The two other methods share the same basic idea: polarizable atoms are
+polarization cannot be represented in planar molecules or atom groups.</p>
+<p>The two other methods share the same basic idea: polarizable atoms are
 split into one core atom and one satellite particle (called shell or
 Drude particle) attached to it by a harmonic spring.  Both atoms bear
 a charge and they represent collectively an induced electric dipole.
@@ -2450,255 +2491,242 @@ method because of additional particles and bonds. These two
 charge-on-spring methods differ in certain features, with the
 core-shell model being normally used for ionic/crystalline materials,
 whereas the so-called Drude model is normally used for molecular
-systems and fluid states.
-</P>
-<P>The core-shell model is applicable to crystalline materials where the
+systems and fluid states.</p>
+<p>The core-shell model is applicable to crystalline materials where the
 high symmetry around each site leads to stable trajectories of the
 core-shell pairs. However, bonded atoms in molecules can be so close
 that a core would interact too strongly or even capture the Drude
 particle of a neighbor. The Drude dipole model is relatively more
 complex in order to remediate this and other issues. Specifically, the
 Drude model includes specific thermostating of the core-Drude pairs
-and short-range damping of the induced dipoles.
-</P>
-<P>The three polarization methods can be implemented through a
+and short-range damping of the induced dipoles.</p>
+<p>The three polarization methods can be implemented through a
 self-consistent calculation of charges or induced dipoles at each
 timestep. In the fluctuating charge scheme this is done by the matrix
-inversion method in <A HREF = "fix_qeq.html">fix qeq/point</A>, but for core-shell
+inversion method in <a class="reference internal" href="fix_qeq.html"><em>fix qeq/point</em></a>, but for core-shell
 or Drude-dipoles the relaxed-dipoles technique would require an slow
 iterative procedure. These self-consistent solutions yield accurate
 trajectories since the additional degrees of freedom representing
 polarization are massless.  An alternative is to attribute a mass to
 the additional degrees of freedom and perform time integration using
 an extended Lagrangian technique. For the fluctuating charge scheme
-this is done by <A HREF = "fix_qeq.html">fix qeq/dynamic</A>, and for the
+this is done by <a class="reference internal" href="fix_qeq.html"><em>fix qeq/dynamic</em></a>, and for the
 charge-on-spring models by the methods outlined in the next two
 sections. The assignment of masses to the additional degrees of
 freedom can lead to unphysical trajectories if care is not exerted in
 choosing the parameters of the poarizable models and the simulation
-conditions.
-</P>
-<P>In the core-shell model the vibration of the shells is kept faster
+conditions.</p>
+<p>In the core-shell model the vibration of the shells is kept faster
 than the ionic vibrations to mimic the fast response of the
 polarizable electrons.  But in molecular systems thermalizing the
 core-Drude pairs at temperatures comparable to the rest of the
 simulation leads to several problems (kinetic energy transfer, too
 short a timestep, etc.) In order to avoid these problems the relative
 motion of the Drude particles with respect to their cores is kept
-"cold" so the vibration of the core-Drude pairs is very slow,
+&#8220;cold&#8221; so the vibration of the core-Drude pairs is very slow,
 approaching the self-consistent regime.  In both models the
 temperature is regulated using the velocities of the center of mass of
 core+shell (or Drude) pairs, but in the Drude model the actual
 relative core-Drude particle motion is thermostated separately as
-well.
-</P>
-<HR>
-
-<A NAME = "howto_26"></A><H4>6.26 Adiabatic core/shell model 
-</H4>
-<P>The adiabatic core-shell model by <A HREF = "#MitchellFinchham">Mitchell and
-Finchham</A> is a simple method for adding
+well.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="adiabatic-core-shell-model">
+<span id="howto-26"></span><h2>6.26. Adiabatic core/shell model<a class="headerlink" href="#adiabatic-core-shell-model" title="Permalink to this headline">¶</a></h2>
+<p>The adiabatic core-shell model by <a class="reference internal" href="pair_cs.html#mitchellfinchham"><span>Mitchell and Finchham</span></a> is a simple method for adding
 polarizability to a system.  In order to mimic the electron shell of
 an ion, a satellite particle is attached to it. This way the ions are
 split into a core and a shell where the latter is meant to react to
-the electrostatic environment inducing polarizability.
-</P>
-<P>Technically, shells are attached to the cores by a spring force f =
+the electrostatic environment inducing polarizability.</p>
+<p>Technically, shells are attached to the cores by a spring force f =
 k*r where k is a parametrized spring constant and r is the distance
 between the core and the shell. The charges of the core and the shell
 add up to the ion charge, thus q(ion) = q(core) + q(shell). In a
 similar fashion the mass of the ion is distributed on the core and the
-shell with the core having the larger mass.
-</P>
-<P>To run this model in LAMMPS, <A HREF = "atom_style.html">atom_style</A> <I>full</I> can
+shell with the core having the larger mass.</p>
+<p>To run this model in LAMMPS, <a class="reference internal" href="atom_style.html"><em>atom_style</em></a> <em>full</em> can
 be used since atom charge and bonds are needed.  Each kind of
 core/shell pair requires two atom types and a bond type.  The core and
 shell of a core/shell pair should be bonded to each other with a
 harmonic bond that provides the spring force. For example, a data file
-for NaCl, as found in examples/coreshell, has this format:
-</P>
-<PRE>432   atoms  # core and shell atoms
-216   bonds  # number of core/shell springs 
-</PRE>
-<PRE>4     atom types  # 2 cores and 2 shells for Na and Cl 
-2     bond types 
-</PRE>
-<PRE>0.0 24.09597 xlo xhi
+for NaCl, as found in examples/coreshell, has this format:</p>
+<div class="highlight-python"><div class="highlight"><pre>432   atoms  # core and shell atoms
+216   bonds  # number of core/shell springs
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>4     atom types  # 2 cores and 2 shells for Na and Cl
+2     bond types
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>0.0 24.09597 xlo xhi
 0.0 24.09597 ylo yhi
-0.0 24.09597 zlo zhi 
-</PRE>
-<PRE>Masses       # core/shell mass ratio = 0.1 
-</PRE>
-<PRE>1 20.690784  # Na core
+0.0 24.09597 zlo zhi
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">Masses</span>       <span class="c"># core/shell mass ratio = 0.1</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>1 20.690784  # Na core
 2 31.90500   # Cl core
 3 2.298976   # Na shell
-4 3.54500    # Cl shell 
-</PRE>
-<PRE>Atoms 
-</PRE>
-<PRE>1    1    2   1.5005    0.00000000   0.00000000   0.00000000 # core of core/shell pair 1
+4 3.54500    # Cl shell
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">Atoms</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>1    1    2   1.5005    0.00000000   0.00000000   0.00000000 # core of core/shell pair 1
 2    1    4  -2.5005    0.00000000   0.00000000   0.00000000 # shell of core/shell pair 1
 3    2    1   1.5056    4.01599500   4.01599500   4.01599500 # core of core/shell pair 2
-4    2    3  -0.5056    4.01599500   4.01599500   4.01599500 # shell of core/shell pair 2 
-(...) 
-</PRE>
-<PRE>Bonds   # Bond topology for spring forces 
-</PRE>
-<PRE>1     2     1     2   # spring for core/shell pair 1
-2     2     3     4   # spring for core/shell pair 2 
-(...) 
-</PRE>
-<P>Non-Coulombic (e.g. Lennard-Jones) pairwise interactions are only
+4    2    3  -0.5056    4.01599500   4.01599500   4.01599500 # shell of core/shell pair 2
+(...)
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">Bonds</span>   <span class="c"># Bond topology for spring forces</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>1     2     1     2   # spring for core/shell pair 1
+2     2     3     4   # spring for core/shell pair 2
+(...)
+</pre></div>
+</div>
+<p>Non-Coulombic (e.g. Lennard-Jones) pairwise interactions are only
 defined between the shells.  Coulombic interactions are defined
 between all cores and shells.  If desired, additional bonds can be
-specified between cores.
-</P>
-<P>The <A HREF = "special_bonds.html">special_bonds</A> command should be used to
+specified between cores.</p>
+<p>The <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command should be used to
 turn-off the Coulombic interaction within core/shell pairs, since that
 interaction is set by the bond spring.  This is done using the
-<A HREF = "special_bonds.html">special_bonds</A> command with a 1-2 weight = 0.0,
-which is the default value.
-</P>
-<P>Since the core/shell model permits distances of r = 0.0 between the
-core and shell, a pair style with a "cs" suffix needs to be used to
+<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command with a 1-2 weight = 0.0,
+which is the default value.</p>
+<p>Since the core/shell model permits distances of r = 0.0 between the
+core and shell, a pair style with a &#8220;cs&#8221; suffix needs to be used to
 implement a valid long-range Coulombic correction.  Several such pair
-styles are provided in the CORESHELL package.  See <A HREF = "pair_cs.html">this doc
-page</A> for details.  All of the core/shell enabled pair
+styles are provided in the CORESHELL package.  See <a class="reference internal" href="pair_cs.html"><em>this doc page</em></a> for details.  All of the core/shell enabled pair
 styles require the use of a long-range Coulombic solver, as specified
-by the <A HREF = "kspace_style.html">kspace_style</A> command.  Either the PPPM or
-Ewald solvers can be used.
-</P>
-<P>For the NaCL example problem, these pair style and bond style settings
-are used:
-</P>
-<PRE>pair_style      born/coul/long/cs 20.0 20.0
+by the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command.  Either the PPPM or
+Ewald solvers can be used.</p>
+<p>For the NaCL example problem, these pair style and bond style settings
+are used:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_style      born/coul/long/cs 20.0 20.0
 pair_coeff      * *      0.0 1.000   0.00  0.00   0.00
 pair_coeff      3 3    487.0 0.23768 0.00  1.05   0.50 #Na-Na
 pair_coeff      3 4 145134.0 0.23768 0.00  6.99   8.70 #Na-Cl
-pair_coeff      4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl 
-</PRE>
-<PRE>bond_style      harmonic
+pair_coeff      4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>bond_style      harmonic
 bond_coeff      1 63.014 0.0
-bond_coeff      2 25.724 0.0 
-</PRE>
-<P>When running dynamics with the adiabatic core/shell model, the
+bond_coeff      2 25.724 0.0
+</pre></div>
+</div>
+<p>When running dynamics with the adiabatic core/shell model, the
 following issues should be considered.  Since the relative motion of
 the core and shell particles corresponds to the polarization, typical
 thermostats can alter the polarization behaviour, meaining the shell
 will not react freely to its electrostatic environment.  Therefore
-it's typically desirable to decouple the relative motion of the
+it&#8217;s typically desirable to decouple the relative motion of the
 core/shell pair, which is an imaginary degree of freedom, from the
-real physical system.  To do that, the <A HREF = "compute_temp_cs.html">compute
-temp/cs</A> command can be used, in conjunction with
-any of the thermostat fixes, such as <A HREF = "fix_nh.html">fix nvt</A> or <A HREF = "fix_langevin">fix
-langevin</A>.  This compute uses the center-of-mass velocity
+real physical system.  To do that, the <a class="reference internal" href="compute_temp_cs.html"><em>compute temp/cs</em></a> command can be used, in conjunction with
+any of the thermostat fixes, such as <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> or <a class="reference external" href="fix_langevin">fix langevin</a>.  This compute uses the center-of-mass velocity
 of the core/shell pairs to calculate a temperature, and insures that
 velocity is what is rescaled for thermostatting purposes.  The
-<A HREF = "compute_temp_cs.html">compute temp/cs</A> command requires input of two
+<a class="reference internal" href="compute_temp_cs.html"><em>compute temp/cs</em></a> command requires input of two
 groups, one for the core atoms, another for the shell atoms.  These
-can be defined using the <A HREF = "group.html">group <I>type</I></A> command.  Note that
+can be defined using the <a class="reference internal" href="group.html"><em>group *type*</em></a> command.  Note that
 to perform thermostatting using this definition of temperature, the
-<A HREF = "fix_modify.html">fix modify temp</A> command should be used to assign the
-comptue to the thermostat fix.  Likewise the <A HREF = "thermo_modify.html">thermo_modify
-temp</A> command can be used to make this temperature
-be output for the overall system.
-</P>
-<P>For the NaCl example, this can be done as follows:
-</P>
-<PRE>group cores type 1 2
+<a class="reference internal" href="fix_modify.html"><em>fix modify temp</em></a> command should be used to assign the
+comptue to the thermostat fix.  Likewise the <a class="reference internal" href="thermo_modify.html"><em>thermo_modify temp</em></a> command can be used to make this temperature
+be output for the overall system.</p>
+<p>For the NaCl example, this can be done as follows:</p>
+<div class="highlight-python"><div class="highlight"><pre>group cores type 1 2
 group shells type 3 4
 compute CSequ all temp/cs cores shells
 fix thermoberendsen all temp/berendsen 1427 1427 0.4    # thermostat for the true physical system
 fix thermostatequ all nve                               # integrator as needed for the berendsen thermostat
 fix_modify thermoberendsen temp CSequ
-thermo_modify temp CSequ                                # output of center-of-mass derived temperature 
-</PRE>
-<P>When intializing the velocities of a system with core/shell pairs, it
+thermo_modify temp CSequ                                # output of center-of-mass derived temperature
+</pre></div>
+</div>
+<p>When intializing the velocities of a system with core/shell pairs, it
 is also desirable to not introduce energy into the relative motion of
 the core/shell particles, but only assign a center-of-mass velocity to
-the pairs.  This can be done by using the <I>bias</I> keyword of the
-<A HREF = "velocity.html">velocity create</A> command and assigning the <A HREF = "compute_temp_cs.html">compute
-temp/cs</A> command to the <I>temp</I> keyword of the
-<A HREF = "velocity.html">velocity</A> commmand, e.g.
-</P>
-<PRE>velocity all create 1427 134 bias yes temp CSequ
-velocity all scale 1427 temp CSequ 
-</PRE>
-<P>It is important to note that the polarizability of the core/shell
+the pairs.  This can be done by using the <em>bias</em> keyword of the
+<a class="reference internal" href="velocity.html"><em>velocity create</em></a> command and assigning the <a class="reference internal" href="compute_temp_cs.html"><em>compute temp/cs</em></a> command to the <em>temp</em> keyword of the
+<a class="reference internal" href="velocity.html"><em>velocity</em></a> commmand, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>velocity all create 1427 134 bias yes temp CSequ
+velocity all scale 1427 temp CSequ
+</pre></div>
+</div>
+<p>It is important to note that the polarizability of the core/shell
 pairs is based on their relative motion. Therefore the choice of
 spring force and mass ratio need to ensure much faster relative motion
 of the 2 atoms within the core/shell pair than their center-of-mass
 velocity. This allow the shells to effectively react instantaneously
 to the electrostatic environment.  This fast movement also limits the
-timestep size that can be used.
-</P>
-<P>Additionally, the mass mismatch of the core and shell particles means
+timestep size that can be used.</p>
+<p>Additionally, the mass mismatch of the core and shell particles means
 that only a small amount of energy is transfered to the decoupled
 imaginary degrees of freedom.  However, this transfer will typically
 lead to a a small drift in total energy over time.  This internal
-energy can be monitored using the <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> and <A HREF = "compute_temp_chunk.html">compute
-temp/chunk</A> commands.  The internal kinetic
+energy can be monitored using the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> and <a class="reference internal" href="compute_temp_chunk.html"><em>compute temp/chunk</em></a> commands.  The internal kinetic
 energies of each core/shell pair can then be summed using the sum()
-special functino of the <A HREF = "variable.html">variable</A> command.  Or they can
-be time/averaged and output using the <A HREF = "fix_ave_time.html">fix ave/time</A>
+special functino of the <a class="reference internal" href="variable.html"><em>variable</em></a> command.  Or they can
+be time/averaged and output using the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>
 command.  To use these commands, each core/shell pair must be defined
-as a "chunk".  If each core/shell pair is defined as its own molecule,
+as a &#8220;chunk&#8221;.  If each core/shell pair is defined as its own molecule,
 the molecule ID can be used to define the chunks.  If cores are bonded
 to each other to form larger molecules, then another way to define the
-chunks is to use the <A HREF = "fix_property_atom.html">fix property/atom</A> to
+chunks is to use the <a class="reference internal" href="fix_property_atom.html"><em>fix property/atom</em></a> to
 assign a core/shell ID to each atom via a special field in the data
-file read by the <A HREF = "read_data.html">read_data</A> command.  This field can
-then be accessed by the <A HREF = "compute_property_atom.html">compute
-property/atom</A> command, to use as input to
-the <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command to define the
-core/shell pairs as chunks.
-</P>
-<P>For example,
-</P>
-<PRE>fix csinfo all property/atom i_CSID                       # property/atom command
+file read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command.  This field can
+then be accessed by the <a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a> command, to use as input to
+the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command to define the
+core/shell pairs as chunks.</p>
+<p>For example,</p>
+<div class="highlight-python"><div class="highlight"><pre>fix csinfo all property/atom i_CSID                       # property/atom command
 read_data NaCl_CS_x0.1_prop.data fix csinfo NULL CS-Info  # atom property added in the data-file
 compute prop all property/atom i_CSID
 compute cs_chunk all chunk/atom c_prop
 compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0     # note the chosen degrees of freedom for the core/shell pairs
-fix ave_chunk all ave/time 10 1 10 c_cstherm file chunk.dump mode vector 
-</PRE>
-<P>The additional section in the date file would be formatted like this:
-</P>
-<PRE>CS-Info         # header of additional section 
-</PRE>
-<PRE>1   1           # column 1 = atom ID, column 2 = core/shell ID 
-2   1   
-3   2   
-4   2   
-5   3   
-6   3   
-7   4   
-8   4   
-(...) 
-</PRE>
-<HR>
-
-<A NAME = "howto_27"></A><H4>6.27 Drude induced dipoles 
-</H4>
-<P>The thermalized Drude model, similarly to the <A HREF = "#howto_26">core-shell</A>
+fix ave_chunk all ave/time 10 1 10 c_cstherm file chunk.dump mode vector
+</pre></div>
+</div>
+<p>The additional section in the date file would be formatted like this:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">CS</span><span class="o">-</span><span class="n">Info</span>         <span class="c"># header of additional section</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>1   1           # column 1 = atom ID, column 2 = core/shell ID
+2   1
+3   2
+4   2
+5   3
+6   3
+7   4
+8   4
+(...)
+</pre></div>
+</div>
+<hr class="docutils" />
+</div>
+<div class="section" id="drude-induced-dipoles">
+<span id="howto-27"></span><h2>6.27. Drude induced dipoles<a class="headerlink" href="#drude-induced-dipoles" title="Permalink to this headline">¶</a></h2>
+<p>The thermalized Drude model, similarly to the <a class="reference internal" href="#howto-26"><span>core-shell</span></a>
 model, representes induced dipoles by a pair of charges (the core atom
 and the Drude particle) connected by a harmonic spring. The Drude
 model has a number of features aimed at its use in molecular systems
-(<A HREF = "#Lamoureux">Lamoureux and Roux</A>):
-</P>
-<UL><LI>Thermostating of the additional degrees of freedom associated with the
+(<a class="reference internal" href="tutorial_drude.html#lamoureux"><span>Lamoureux and Roux</span></a>):</p>
+<ul class="simple">
+<li>Thermostating of the additional degrees of freedom associated with the
 induced dipoles at very low temperature, in terms of the reduced
 coordinates of the Drude particles with respect to their cores. This
-makes the trajectory close to that of relaxed induced dipoles. 
-
-<LI>Consistent definition of 1-2 to 1-4 neighbors. A core-Drude particle
+makes the trajectory close to that of relaxed induced dipoles.</li>
+<li>Consistent definition of 1-2 to 1-4 neighbors. A core-Drude particle
 pair represents a single (polarizable) atom, so the special screening
 factors in a covalent structure should be the same for the core and
 the Drude particle.  Drude particles have to inherit the 1-2, 1-3, 1-4
-special neighbor relations from their respective cores. 
-
-<LI>Stabilization of the interactions between induced dipoles. Drude
+special neighbor relations from their respective cores.</li>
+<li>Stabilization of the interactions between induced dipoles. Drude
 dipoles on covalently bonded atoms interact too strongly due to the
 short distances, so an atom may capture the Drude particle of a
 neighbor, or the induced dipoles within the same molecule may align
@@ -2706,95 +2734,123 @@ too much. To avoid this, damping at short range can be done by Thole
 functions (for which there are physical grounds). This Thole damping
 is applied to the point charges composing the induced dipole (the
 charge of the Drude particle and the opposite charge on the core, not
-to the total charge of the core atom). 
-</UL>
-<P>A detailed tutorial covering the usage of Drude induced dipoles in
-LAMMPS is <A HREF = "tutorial_drude.html">available here</A>.
-</P>
-<P>As with the core-shell model, the cores and Drude particles should
+to the total charge of the core atom).</li>
+</ul>
+<p>A detailed tutorial covering the usage of Drude induced dipoles in
+LAMMPS is <a class="reference internal" href="tutorial_drude.html"><em>available here</em></a>.</p>
+<p>As with the core-shell model, the cores and Drude particles should
 appear in the data file as standard atoms. The same holds for the
 springs between them, which are described by standard harmonic bonds.
 The nature of the atoms (core, Drude particle or non-polarizable) is
-specified via the <A HREF = "fix_drude.html">fix drude</A> command.  The special
+specified via the <a class="reference internal" href="fix_drude.html"><em>fix drude</em></a> command.  The special
 list of neighbors is automatically refactored to account for the
 equivalence of core and Drude particles as regards special 1-2 to 1-4
-screening. It may be necessary to use the <I>extra</I> keyword of the
-<A HREF = "special_bonds.html">special_bonds</A> command. If using <A HREF = "fix_shake.html">fix
-shake</A>, make sure no Drude particle is in this fix
-group.
-</P>
-<P>There are two ways to thermostat the Drude particles at a low
-temperature: use either <A HREF = "fix_langevin_drude.html">fix langevin/drude</A>
-for a Langevin thermostat, or <A HREF = "fix_drude_transform.html">fix
-drude/transform/*</A> for a Nose-Hoover
-thermostat. The former requires use of the command <A HREF = "comm_modify.html">comm_modify vel
-yes</A>. The latter requires two separate integration
-fixes like <I>nvt</I> or <I>npt</I>. The correct temperatures of the reduced
-degrees of freedom can be calculated using the <A HREF = "compute_temp_drude.html">compute
-temp/drude</A>. This requires also to use the
-command <I>comm_modify vel yes</I>.
-</P>
-<P>Short-range damping of the induced dipole interactions can be achieved
-using Thole functions through the the <A HREF = "pair_thole.html">pair style
-thole</A> in <A HREF = "pair_hybrid.html">pair_style hybrid/overlay</A>
-with a Coulomb pair style. It may be useful to use <I>coul/long/cs</I> or
+screening. It may be necessary to use the <em>extra</em> keyword of the
+<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command. If using <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a>, make sure no Drude particle is in this fix
+group.</p>
+<p>There are two ways to thermostat the Drude particles at a low
+temperature: use either <a class="reference internal" href="fix_langevin_drude.html"><em>fix langevin/drude</em></a>
+for a Langevin thermostat, or <a class="reference internal" href="fix_drude_transform.html"><em>fix drude/transform/*</em></a> for a Nose-Hoover
+thermostat. The former requires use of the command <a class="reference internal" href="comm_modify.html"><em>comm_modify vel yes</em></a>. The latter requires two separate integration
+fixes like <em>nvt</em> or <em>npt</em>. The correct temperatures of the reduced
+degrees of freedom can be calculated using the <a class="reference internal" href="compute_temp_drude.html"><em>compute temp/drude</em></a>. This requires also to use the
+command <em>comm_modify vel yes</em>.</p>
+<p>Short-range damping of the induced dipole interactions can be achieved
+using Thole functions through the the <a class="reference internal" href="pair_thole.html"><em>pair style thole</em></a> in <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid/overlay</em></a>
+with a Coulomb pair style. It may be useful to use <em>coul/long/cs</em> or
 similar from the CORESHELL package if the core and Drude particle come
-too close, which can cause numerical issues.
-</P>
-<HR>
+too close, which can cause numerical issues.</p>
+<p id="berendsen"><strong>(Berendsen)</strong> Berendsen, Grigera, Straatsma, J Phys Chem, 91,
+6269-6271 (1987).</p>
+<p id="cornell"><strong>(Cornell)</strong> Cornell, Cieplak, Bayly, Gould, Merz, Ferguson,
+Spellmeyer, Fox, Caldwell, Kollman, JACS 117, 5179-5197 (1995).</p>
+<p id="horn"><strong>(Horn)</strong> Horn, Swope, Pitera, Madura, Dick, Hura, and Head-Gordon,
+J Chem Phys, 120, 9665 (2004).</p>
+<p id="ikeshoji"><strong>(Ikeshoji)</strong> Ikeshoji and Hafskjold, Molecular Physics, 81, 251-261
+(1994).</p>
+<p id="mackerell"><strong>(MacKerell)</strong> MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field,
+Fischer, Gao, Guo, Ha, et al, J Phys Chem, 102, 3586 (1998).</p>
+<p id="mayo"><strong>(Mayo)</strong> Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909
+(1990).</p>
+<p id="jorgensen"><strong>(Jorgensen)</strong> Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem
+Phys, 79, 926 (1983).</p>
+<p id="price"><strong>(Price)</strong> Price and Brooks, J Chem Phys, 121, 10096 (2004).</p>
+<p id="shinoda"><strong>(Shinoda)</strong> Shinoda, Shiga, and Mikami, Phys Rev B, 69, 134103 (2004).</p>
+<p id="mitchellfinchham"><strong>(Mitchell and Finchham)</strong> Mitchell, Finchham, J Phys Condensed Matter,
+5, 1031-1038 (1993).</p>
+<p id="lamoureux"><strong>(Lamoureux and Roux)</strong> G. Lamoureux, B. Roux, J. Chem. Phys 119, 3025 (2003)</p>
+</div>
+</div>
 
-<HR>
 
-<A NAME = "Berendsen"></A>
+           </div>
+          </div>
+          <footer>
+  
+    <div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
+      
+        <a href="Section_example.html" class="btn btn-neutral float-right" title="7. Example problems" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
+      
+      
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+      
+    </div>
+  
 
-<P><B>(Berendsen)</B> Berendsen, Grigera, Straatsma, J Phys Chem, 91,
-6269-6271 (1987).
-</P>
-<A NAME = "Cornell"></A>
+  <hr/>
 
-<P><B>(Cornell)</B> Cornell, Cieplak, Bayly, Gould, Merz, Ferguson,
-Spellmeyer, Fox, Caldwell, Kollman, JACS 117, 5179-5197 (1995).
-</P>
-<A NAME = "Horn"></A>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
 
-<P><B>(Horn)</B> Horn, Swope, Pitera, Madura, Dick, Hura, and Head-Gordon,
-J Chem Phys, 120, 9665 (2004).
-</P>
-<A NAME = "Ikeshoji"></A>
+</footer>
 
-<P><B>(Ikeshoji)</B> Ikeshoji and Hafskjold, Molecular Physics, 81, 251-261
-(1994).
-</P>
-<A NAME = "MacKerell"></A>
+        </div>
+      </div>
 
-<P><B>(MacKerell)</B> MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field,
-Fischer, Gao, Guo, Ha, et al, J Phys Chem, 102, 3586 (1998).
-</P>
-<A NAME = "Mayo"></A>
+    </section>
 
-<P><B>(Mayo)</B> Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909
-(1990).
-</P>
-<A NAME = "Jorgensen"></A>
+  </div>
+  
 
-<P><B>(Jorgensen)</B> Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem
-Phys, 79, 926 (1983).
-</P>
-<A NAME = "Price"></A>
 
-<P><B>(Price)</B> Price and Brooks, J Chem Phys, 121, 10096 (2004).
-</P>
-<A NAME = "Shinoda"></A>
+  
 
-<P><B>(Shinoda)</B> Shinoda, Shiga, and Mikami, Phys Rev B, 69, 134103 (2004).
-</P>
-<A NAME = "MitchellFinchham"></A>
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
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-<P><B>(Mitchell and Finchham)</B> Mitchell, Finchham, J Phys Condensed Matter,
-5, 1031-1038 (1993).
-</P>
-<A NAME = "Lamoureux"></A>
+  
 
-<P><B>(Lamoureux and Roux)</B> G. Lamoureux, B. Roux, J. Chem. Phys 119, 3025 (2003)
-</P>
-</HTML>
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diff --git a/doc/Section_intro.html b/doc/Section_intro.html
index 2f99ec66eb..a67f103874 100644
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@@ -1,81 +1,209 @@
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-</CENTER>
 
 
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+              <ul class="current">
+<li class="toctree-l1 current"><a class="current reference internal" href="">1. Introduction</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="#what-is-lammps">1.1. What is LAMMPS</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#lammps-features">1.2. LAMMPS features</a><ul>
+<li class="toctree-l3"><a class="reference internal" href="#general-features">1.2.1. General features</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#particle-and-model-types">1.2.2. Particle and model types</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#force-fields">1.2.3. Force fields</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#atom-creation">1.2.4. Atom creation</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#ensembles-constraints-and-boundary-conditions">1.2.5. Ensembles, constraints, and boundary conditions</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#integrators">1.2.6. Integrators</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#diagnostics">1.2.7. Diagnostics</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#output">1.2.8. Output</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#multi-replica-models">1.2.9. Multi-replica models</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#pre-and-post-processing">1.2.10. Pre- and post-processing</a></li>
+<li class="toctree-l3"><a class="reference internal" href="#specialized-features">1.2.11. Specialized features</a></li>
+</ul>
+</li>
+<li class="toctree-l2"><a class="reference internal" href="#lammps-non-features">1.3. LAMMPS non-features</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#open-source-distribution">1.4. Open source distribution</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#acknowledgments-and-citations">1.5. Acknowledgments and citations</a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
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+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>1. Introduction 
-</H3>
-<P>This section provides an overview of what LAMMPS can and can't do,
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
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+      
+    <li>1. Introduction</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
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+    <div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
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+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="introduction">
+<h1>1. Introduction<a class="headerlink" href="#introduction" title="Permalink to this headline">¶</a></h1>
+<p>This section provides an overview of what LAMMPS can and can&#8217;t do,
 describes what it means for LAMMPS to be an open-source code, and
 acknowledges the funding and people who have contributed to LAMMPS
-over the years.
-</P>
-1.1 <A HREF = "#intro_1">What is LAMMPS</A><BR>
-1.2 <A HREF = "#intro_2">LAMMPS features</A><BR>
-1.3 <A HREF = "#intro_3">LAMMPS non-features</A><BR>
-1.4 <A HREF = "#intro_4">Open source distribution</A><BR>
-1.5 <A HREF = "#intro_5">Acknowledgments and citations</A> <BR>
-
-<HR>
-
-<HR>
-
-<A NAME = "intro_1"></A><H4>1.1 What is LAMMPS 
-</H4>
-<P>LAMMPS is a classical molecular dynamics code that models an ensemble
+over the years.</p>
+<div class="line-block">
+<div class="line">1.1 <a class="reference internal" href="#intro-1"><span>What is LAMMPS</span></a></div>
+<div class="line">1.2 <a class="reference internal" href="#intro-2"><span>LAMMPS features</span></a></div>
+<div class="line">1.3 <a class="reference internal" href="#intro-3"><span>LAMMPS non-features</span></a></div>
+<div class="line">1.4 <a class="reference internal" href="#intro-4"><span>Open source distribution</span></a></div>
+<div class="line">1.5 <a class="reference internal" href="#intro-5"><span>Acknowledgments and citations</span></a></div>
+<div class="line"><br /></div>
+</div>
+<div class="section" id="what-is-lammps">
+<span id="intro-1"></span><h2>1.1. What is LAMMPS<a class="headerlink" href="#what-is-lammps" title="Permalink to this headline">¶</a></h2>
+<p>LAMMPS is a classical molecular dynamics code that models an ensemble
 of particles in a liquid, solid, or gaseous state.  It can model
 atomic, polymeric, biological, metallic, granular, and coarse-grained
-systems using a variety of force fields and boundary conditions.
-</P>
-<P>For examples of LAMMPS simulations, see the Publications page of the
-<A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>.
-</P>
-<P>LAMMPS runs efficiently on single-processor desktop or laptop
+systems using a variety of force fields and boundary conditions.</p>
+<p>For examples of LAMMPS simulations, see the Publications page of the
+<a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a>.</p>
+<p>LAMMPS runs efficiently on single-processor desktop or laptop
 machines, but is designed for parallel computers.  It will run on any
-parallel machine that compiles C++ and supports the <A HREF = "http://www-unix.mcs.anl.gov/mpi">MPI</A>
+parallel machine that compiles C++ and supports the <a class="reference external" href="http://www-unix.mcs.anl.gov/mpi">MPI</a>
 message-passing library.  This includes distributed- or shared-memory
-parallel machines and Beowulf-style clusters.
-</P>
-
-
-<P>LAMMPS can model systems with only a few particles up to millions or
-billions.  See <A HREF = "Section_perf.html">Section_perf</A> for information on
+parallel machines and Beowulf-style clusters.</p>
+<p>LAMMPS can model systems with only a few particles up to millions or
+billions.  See <a class="reference internal" href="Section_perf.html"><em>Section_perf</em></a> for information on
 LAMMPS performance and scalability, or the Benchmarks section of the
-<A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>.
-</P>
-<P>LAMMPS is a freely-available open-source code, distributed under the
-terms of the <A HREF = "http://www.gnu.org/copyleft/gpl.html">GNU Public License</A>, which means you can use or
-modify the code however you wish.  See <A HREF = "#intro_4">this section</A> for a
-brief discussion of the open-source philosophy.
-</P>
-
-
-<P>LAMMPS is designed to be easy to modify or extend with new
+<a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a>.</p>
+<p>LAMMPS is a freely-available open-source code, distributed under the
+terms of the <a class="reference external" href="http://www.gnu.org/copyleft/gpl.html">GNU Public License</a>, which means you can use or
+modify the code however you wish.  See <a class="reference internal" href="#intro-4"><span>this section</span></a> for a
+brief discussion of the open-source philosophy.</p>
+<p>LAMMPS is designed to be easy to modify or extend with new
 capabilities, such as new force fields, atom types, boundary
-conditions, or diagnostics.  See <A HREF = "Section_modify.html">Section_modify</A>
-for more details.
-</P>
-<P>The current version of LAMMPS is written in C++.  Earlier versions
+conditions, or diagnostics.  See <a class="reference internal" href="Section_modify.html"><em>Section_modify</em></a>
+for more details.</p>
+<p>The current version of LAMMPS is written in C++.  Earlier versions
 were written in F77 and F90.  See
-<A HREF = "Section_history.html">Section_history</A> for more information on
-different versions.  All versions can be downloaded from the <A HREF = "http://lammps.sandia.gov">LAMMPS
-WWW Site</A>.
-</P>
-<P>LAMMPS was originally developed under a US Department of Energy CRADA
+<a class="reference internal" href="Section_history.html"><em>Section_history</em></a> for more information on
+different versions.  All versions can be downloaded from the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a>.</p>
+<p>LAMMPS was originally developed under a US Department of Energy CRADA
 (Cooperative Research and Development Agreement) between two DOE labs
-and 3 companies.  It is distributed by <A HREF = "http://www.sandia.gov">Sandia National Labs</A>.
-See <A HREF = "#intro_5">this section</A> for more information on LAMMPS funding and
-individuals who have contributed to LAMMPS.
-</P>
-
-
-<P>In the most general sense, LAMMPS integrates Newton's equations of
+and 3 companies.  It is distributed by <a class="reference external" href="http://www.sandia.gov">Sandia National Labs</a>.
+See <a class="reference internal" href="#intro-5"><span>this section</span></a> for more information on LAMMPS funding and
+individuals who have contributed to LAMMPS.</p>
+<p>In the most general sense, LAMMPS integrates Newton&#8217;s equations of
 motion for collections of atoms, molecules, or macroscopic particles
 that interact via short- or long-range forces with a variety of
 initial and/or boundary conditions.  For computational efficiency
@@ -85,467 +213,483 @@ short distances, so that the local density of particles never becomes
 too large.  On parallel machines, LAMMPS uses spatial-decomposition
 techniques to partition the simulation domain into small 3d
 sub-domains, one of which is assigned to each processor.  Processors
-communicate and store "ghost" atom information for atoms that border
+communicate and store &#8220;ghost&#8221; atom information for atoms that border
 their sub-domain.  LAMMPS is most efficient (in a parallel sense) for
 systems whose particles fill a 3d rectangular box with roughly uniform
 density.  Papers with technical details of the algorithms used in
-LAMMPS are listed in <A HREF = "#intro_5">this section</A>.
-</P>
-<HR>
-
-<A NAME = "intro_2"></A><H4>1.2 LAMMPS features 
-</H4>
-<P>This section highlights LAMMPS features, with pointers to specific
-commands which give more details.  If LAMMPS doesn't have your
+LAMMPS are listed in <a class="reference internal" href="#intro-5"><span>this section</span></a>.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="lammps-features">
+<span id="intro-2"></span><h2>1.2. LAMMPS features<a class="headerlink" href="#lammps-features" title="Permalink to this headline">¶</a></h2>
+<p>This section highlights LAMMPS features, with pointers to specific
+commands which give more details.  If LAMMPS doesn&#8217;t have your
 favorite interatomic potential, boundary condition, or atom type, see
-<A HREF = "Section_modify.html">Section_modify</A>, which describes how you can add
-it to LAMMPS.
-</P>
-<H5>General features 
-</H5>
-<UL><LI>  runs on a single processor or in parallel
-<LI>  distributed-memory message-passing parallelism (MPI)
-<LI>  spatial-decomposition of simulation domain for parallelism
-<LI>  open-source distribution
-<LI>  highly portable C++
-<LI>  optional libraries used: MPI and single-processor FFT
-<LI>  GPU (CUDA and OpenCL), Intel(R) Xeon Phi(TM) coprocessors, and OpenMP support for many code features
-<LI>  easy to extend with new features and functionality
-<LI>  runs from an input script
-<LI>  syntax for defining and using variables and formulas
-<LI>  syntax for looping over runs and breaking out of loops
-<LI>  run one or multiple simulations simultaneously (in parallel) from one script
-<LI>  build as library, invoke LAMMPS thru library interface or provided Python wrapper
-<LI>  couple with other codes: LAMMPS calls other code, other code calls LAMMPS, umbrella code calls both 
-</UL>
-<H5>Particle and model types 
-</H5>
-<P>(<A HREF = "atom_style.html">atom style</A> command)
-</P>
-<UL><LI>  atoms
-<LI>  coarse-grained particles (e.g. bead-spring polymers)
-<LI>  united-atom polymers or organic molecules
-<LI>  all-atom polymers, organic molecules, proteins, DNA
-<LI>  metals
-<LI>  granular materials
-<LI>  coarse-grained mesoscale models
-<LI>  finite-size spherical and ellipsoidal particles
-<LI>  finite-size  line segment (2d) and triangle (3d) particles
-<LI>  point dipole particles
-<LI>  rigid collections of particles
-<LI>  hybrid combinations of these 
-</UL>
-<H5>Force fields 
-</H5>
-<P>(<A HREF = "pair_style.html">pair style</A>, <A HREF = "bond_style.html">bond style</A>,
-<A HREF = "angle_style.html">angle style</A>, <A HREF = "dihedral_style.html">dihedral style</A>,
-<A HREF = "improper_style.html">improper style</A>, <A HREF = "kspace_style.html">kspace style</A>
-commands)
-</P>
-<UL><LI>  pairwise potentials: Lennard-Jones, Buckingham, Morse, Born-Mayer-Huggins,     Yukawa, soft, class 2 (COMPASS), hydrogen bond, tabulated
-<LI>  charged pairwise potentials: Coulombic, point-dipole
-<LI>  manybody potentials: EAM, Finnis/Sinclair EAM, modified EAM (MEAM),     embedded ion method (EIM), EDIP, ADP, Stillinger-Weber, Tersoff,     REBO, AIREBO, ReaxFF, COMB, SNAP, Streitz-Mintmire, 3-body polymorphic
-<LI>  long-range interactions for charge, point-dipoles, and LJ dispersion:     Ewald, Wolf, PPPM (similar to particle-mesh Ewald)
-<LI>  polarization models: <A HREF = "fix_qeq.html">QEq</A>,     <A HREF = "Section_howto.html#howto_26">core/shell model</A>,     <A HREF = "Section_howto.html#howto_27">Drude dipole model</A>
-<LI>  charge equilibration (QEq via dynamic, point, shielded, Slater methods)
-<LI>  coarse-grained potentials: DPD, GayBerne, REsquared, colloidal, DLVO
-<LI>  mesoscopic potentials: granular, Peridynamics, SPH
-<LI>  electron force field (eFF, AWPMD)
-<LI>  bond potentials: harmonic, FENE, Morse, nonlinear, class 2,     quartic (breakable)
-<LI>  angle potentials: harmonic, CHARMM, cosine, cosine/squared, cosine/periodic,     class 2 (COMPASS)
-<LI>  dihedral potentials: harmonic, CHARMM, multi-harmonic, helix,     class 2 (COMPASS), OPLS
-<LI>  improper potentials: harmonic, cvff, umbrella, class 2 (COMPASS)
-<LI>  polymer potentials: all-atom, united-atom, bead-spring, breakable
-<LI>  water potentials: TIP3P, TIP4P, SPC
-<LI>  implicit solvent potentials: hydrodynamic lubrication, Debye
-<LI>  force-field compatibility with common CHARMM, AMBER, DREIDING,     OPLS, GROMACS, COMPASS options
-<LI>  access to <A HREF = "http://openkim.org">KIM archive</A> of potentials via     <A HREF = "pair_kim.html">pair kim</A>
-<LI>  hybrid potentials: multiple pair, bond, angle, dihedral, improper     potentials can be used in one simulation
-<LI>  overlaid potentials: superposition of multiple pair potentials 
-</UL>
-<H5>Atom creation 
-</H5>
-<P>(<A HREF = "read_data.html">read_data</A>, <A HREF = "lattice.html">lattice</A>,
-<A HREF = "create_atoms.html">create_atoms</A>, <A HREF = "delete_atoms.html">delete_atoms</A>,
-<A HREF = "displace_atoms.html">displace_atoms</A>, <A HREF = "replicate.html">replicate</A> commands)
-</P>
-<UL><LI>  read in atom coords from files
-<LI>  create atoms on one or more lattices (e.g. grain boundaries)
-<LI>  delete geometric or logical groups of atoms (e.g. voids)
-<LI>  replicate existing atoms multiple times
-<LI>  displace atoms 
-</UL>
-<H5>Ensembles, constraints, and boundary conditions 
-</H5>
-<P>(<A HREF = "fix.html">fix</A> command) 
-</P>
-<UL><LI>  2d or 3d systems
-<LI>  orthogonal or non-orthogonal (triclinic symmetry) simulation domains
-<LI>  constant NVE, NVT, NPT, NPH, Parinello/Rahman integrators
-<LI>  thermostatting options for groups and geometric regions of atoms
-<LI>  pressure control via Nose/Hoover or Berendsen barostatting in 1 to 3 dimensions
-<LI>  simulation box deformation (tensile and shear)
-<LI>  harmonic (umbrella) constraint forces
-<LI>  rigid body constraints
-<LI>  SHAKE bond and angle constraints
-<LI>  Monte Carlo bond breaking, formation, swapping
-<LI>  atom/molecule insertion and deletion
-<LI>  walls of various kinds
-<LI>  non-equilibrium molecular dynamics (NEMD)
-<LI>  variety of additional boundary conditions and constraints 
-</UL>
-<H5>Integrators 
-</H5>
-<P>(<A HREF = "run.html">run</A>, <A HREF = "run_style.html">run_style</A>, <A HREF = "minimize.html">minimize</A> commands) 
-</P>
-<UL><LI>  velocity-Verlet integrator
-<LI>  Brownian dynamics
-<LI>  rigid body integration
-<LI>  energy minimization via conjugate gradient or steepest descent relaxation
-<LI>  rRESPA hierarchical timestepping
-<LI>  rerun command for post-processing of dump files 
-</UL>
-<H5>Diagnostics 
-</H5>
-<UL><LI>  see the various flavors of the <A HREF = "fix.html">fix</A> and <A HREF = "compute.html">compute</A> commands 
-</UL>
-<H5>Output 
-</H5>
-<P>(<A HREF = "dump.html">dump</A>, <A HREF = "restart.html">restart</A> commands) 
-</P>
-<UL><LI>  log file of thermodynamic info
-<LI>  text dump files of atom coords, velocities, other per-atom quantities
-<LI>  binary restart files
-<LI>  parallel I/O of dump and restart files
-<LI>  per-atom quantities (energy, stress, centro-symmetry parameter, CNA, etc)
-<LI>  user-defined system-wide (log file) or per-atom (dump file) calculations
-<LI>  spatial and time averaging of per-atom quantities
-<LI>  time averaging of system-wide quantities
-<LI>  atom snapshots in native, XYZ, XTC, DCD, CFG formats 
-</UL>
-<H5>Multi-replica models 
-</H5>
-<P><A HREF = "neb.html">nudged elastic band</A>
-<A HREF = "prd.html">parallel replica dynamics</A>
-<A HREF = "tad.html">temperature accelerated dynamics</A>
-<A HREF = "temper.html">parallel tempering</A>
-</P>
-<H5>Pre- and post-processing 
-</H5>
-<UL><LI>Various pre- and post-processing serial tools are packaged
-with LAMMPS; see these <A HREF = "Section_tools.html">doc pages</A>. 
-
-<LI>Our group has also written and released a separate toolkit called
-<A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</A> which provides tools for doing setup, analysis,
+<a class="reference internal" href="Section_modify.html"><em>Section_modify</em></a>, which describes how you can add
+it to LAMMPS.</p>
+<div class="section" id="general-features">
+<h3>1.2.1. General features<a class="headerlink" href="#general-features" title="Permalink to this headline">¶</a></h3>
+<ul class="simple">
+<li>runs on a single processor or in parallel</li>
+<li>distributed-memory message-passing parallelism (MPI)</li>
+<li>spatial-decomposition of simulation domain for parallelism</li>
+<li>open-source distribution</li>
+<li>highly portable C++</li>
+<li>optional libraries used: MPI and single-processor FFT</li>
+<li>GPU (CUDA and OpenCL), Intel(R) Xeon Phi(TM) coprocessors, and OpenMP support for many code features</li>
+<li>easy to extend with new features and functionality</li>
+<li>runs from an input script</li>
+<li>syntax for defining and using variables and formulas</li>
+<li>syntax for looping over runs and breaking out of loops</li>
+<li>run one or multiple simulations simultaneously (in parallel) from one script</li>
+<li>build as library, invoke LAMMPS thru library interface or provided Python wrapper</li>
+<li>couple with other codes: LAMMPS calls other code, other code calls LAMMPS, umbrella code calls both</li>
+</ul>
+</div>
+<div class="section" id="particle-and-model-types">
+<h3>1.2.2. Particle and model types<a class="headerlink" href="#particle-and-model-types" title="Permalink to this headline">¶</a></h3>
+<p>(<a class="reference internal" href="atom_style.html"><em>atom style</em></a> command)</p>
+<ul class="simple">
+<li>atoms</li>
+<li>coarse-grained particles (e.g. bead-spring polymers)</li>
+<li>united-atom polymers or organic molecules</li>
+<li>all-atom polymers, organic molecules, proteins, DNA</li>
+<li>metals</li>
+<li>granular materials</li>
+<li>coarse-grained mesoscale models</li>
+<li>finite-size spherical and ellipsoidal particles</li>
+<li>finite-size  line segment (2d) and triangle (3d) particles</li>
+<li>point dipole particles</li>
+<li>rigid collections of particles</li>
+<li>hybrid combinations of these</li>
+</ul>
+</div>
+<div class="section" id="force-fields">
+<h3>1.2.3. Force fields<a class="headerlink" href="#force-fields" title="Permalink to this headline">¶</a></h3>
+<p>(<a class="reference internal" href="pair_style.html"><em>pair style</em></a>, <a class="reference internal" href="bond_style.html"><em>bond style</em></a>,
+<a class="reference internal" href="angle_style.html"><em>angle style</em></a>, <a class="reference internal" href="dihedral_style.html"><em>dihedral style</em></a>,
+<a class="reference internal" href="improper_style.html"><em>improper style</em></a>, <a class="reference internal" href="kspace_style.html"><em>kspace style</em></a>
+commands)</p>
+<ul class="simple">
+<li>pairwise potentials: Lennard-Jones, Buckingham, Morse, Born-Mayer-Huggins,     Yukawa, soft, class 2 (COMPASS), hydrogen bond, tabulated</li>
+<li>charged pairwise potentials: Coulombic, point-dipole</li>
+<li>manybody potentials: EAM, Finnis/Sinclair EAM, modified EAM (MEAM),     embedded ion method (EIM), EDIP, ADP, Stillinger-Weber, Tersoff,     REBO, AIREBO, ReaxFF, COMB, SNAP, Streitz-Mintmire, 3-body polymorphic</li>
+<li>long-range interactions for charge, point-dipoles, and LJ dispersion:     Ewald, Wolf, PPPM (similar to particle-mesh Ewald)</li>
+<li>polarization models: <a class="reference internal" href="fix_qeq.html"><em>QEq</em></a>,     <a class="reference internal" href="Section_howto.html#howto-26"><span>core/shell model</span></a>,     <a class="reference internal" href="Section_howto.html#howto-27"><span>Drude dipole model</span></a></li>
+<li>charge equilibration (QEq via dynamic, point, shielded, Slater methods)</li>
+<li>coarse-grained potentials: DPD, GayBerne, REsquared, colloidal, DLVO</li>
+<li>mesoscopic potentials: granular, Peridynamics, SPH</li>
+<li>electron force field (eFF, AWPMD)</li>
+<li>bond potentials: harmonic, FENE, Morse, nonlinear, class 2,     quartic (breakable)</li>
+<li>angle potentials: harmonic, CHARMM, cosine, cosine/squared, cosine/periodic,     class 2 (COMPASS)</li>
+<li>dihedral potentials: harmonic, CHARMM, multi-harmonic, helix,     class 2 (COMPASS), OPLS</li>
+<li>improper potentials: harmonic, cvff, umbrella, class 2 (COMPASS)</li>
+<li>polymer potentials: all-atom, united-atom, bead-spring, breakable</li>
+<li>water potentials: TIP3P, TIP4P, SPC</li>
+<li>implicit solvent potentials: hydrodynamic lubrication, Debye</li>
+<li>force-field compatibility with common CHARMM, AMBER, DREIDING,     OPLS, GROMACS, COMPASS options</li>
+<li>access to <a class="reference external" href="http://openkim.org">KIM archive</a> of potentials via     <a class="reference internal" href="pair_kim.html"><em>pair kim</em></a></li>
+<li>hybrid potentials: multiple pair, bond, angle, dihedral, improper     potentials can be used in one simulation</li>
+<li>overlaid potentials: superposition of multiple pair potentials</li>
+</ul>
+</div>
+<div class="section" id="atom-creation">
+<h3>1.2.4. Atom creation<a class="headerlink" href="#atom-creation" title="Permalink to this headline">¶</a></h3>
+<p>(<a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="lattice.html"><em>lattice</em></a>,
+<a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>, <a class="reference internal" href="delete_atoms.html"><em>delete_atoms</em></a>,
+<a class="reference internal" href="displace_atoms.html"><em>displace_atoms</em></a>, <a class="reference internal" href="replicate.html"><em>replicate</em></a> commands)</p>
+<ul class="simple">
+<li>read in atom coords from files</li>
+<li>create atoms on one or more lattices (e.g. grain boundaries)</li>
+<li>delete geometric or logical groups of atoms (e.g. voids)</li>
+<li>replicate existing atoms multiple times</li>
+<li>displace atoms</li>
+</ul>
+</div>
+<div class="section" id="ensembles-constraints-and-boundary-conditions">
+<h3>1.2.5. Ensembles, constraints, and boundary conditions<a class="headerlink" href="#ensembles-constraints-and-boundary-conditions" title="Permalink to this headline">¶</a></h3>
+<p>(<a class="reference internal" href="fix.html"><em>fix</em></a> command)</p>
+<ul class="simple">
+<li>2d or 3d systems</li>
+<li>orthogonal or non-orthogonal (triclinic symmetry) simulation domains</li>
+<li>constant NVE, NVT, NPT, NPH, Parinello/Rahman integrators</li>
+<li>thermostatting options for groups and geometric regions of atoms</li>
+<li>pressure control via Nose/Hoover or Berendsen barostatting in 1 to 3 dimensions</li>
+<li>simulation box deformation (tensile and shear)</li>
+<li>harmonic (umbrella) constraint forces</li>
+<li>rigid body constraints</li>
+<li>SHAKE bond and angle constraints</li>
+<li>Monte Carlo bond breaking, formation, swapping</li>
+<li>atom/molecule insertion and deletion</li>
+<li>walls of various kinds</li>
+<li>non-equilibrium molecular dynamics (NEMD)</li>
+<li>variety of additional boundary conditions and constraints</li>
+</ul>
+</div>
+<div class="section" id="integrators">
+<h3>1.2.6. Integrators<a class="headerlink" href="#integrators" title="Permalink to this headline">¶</a></h3>
+<p>(<a class="reference internal" href="run.html"><em>run</em></a>, <a class="reference internal" href="run_style.html"><em>run_style</em></a>, <a class="reference internal" href="minimize.html"><em>minimize</em></a> commands)</p>
+<ul class="simple">
+<li>velocity-Verlet integrator</li>
+<li>Brownian dynamics</li>
+<li>rigid body integration</li>
+<li>energy minimization via conjugate gradient or steepest descent relaxation</li>
+<li>rRESPA hierarchical timestepping</li>
+<li>rerun command for post-processing of dump files</li>
+</ul>
+</div>
+<div class="section" id="diagnostics">
+<h3>1.2.7. Diagnostics<a class="headerlink" href="#diagnostics" title="Permalink to this headline">¶</a></h3>
+<ul class="simple">
+<li>see the various flavors of the <a class="reference internal" href="fix.html"><em>fix</em></a> and <a class="reference internal" href="compute.html"><em>compute</em></a> commands</li>
+</ul>
+</div>
+<div class="section" id="output">
+<h3>1.2.8. Output<a class="headerlink" href="#output" title="Permalink to this headline">¶</a></h3>
+<p>(<a class="reference internal" href="dump.html"><em>dump</em></a>, <a class="reference internal" href="restart.html"><em>restart</em></a> commands)</p>
+<ul class="simple">
+<li>log file of thermodynamic info</li>
+<li>text dump files of atom coords, velocities, other per-atom quantities</li>
+<li>binary restart files</li>
+<li>parallel I/O of dump and restart files</li>
+<li>per-atom quantities (energy, stress, centro-symmetry parameter, CNA, etc)</li>
+<li>user-defined system-wide (log file) or per-atom (dump file) calculations</li>
+<li>spatial and time averaging of per-atom quantities</li>
+<li>time averaging of system-wide quantities</li>
+<li>atom snapshots in native, XYZ, XTC, DCD, CFG formats</li>
+</ul>
+</div>
+<div class="section" id="multi-replica-models">
+<h3>1.2.9. Multi-replica models<a class="headerlink" href="#multi-replica-models" title="Permalink to this headline">¶</a></h3>
+<p><a class="reference internal" href="neb.html"><em>nudged elastic band</em></a>
+<a class="reference internal" href="prd.html"><em>parallel replica dynamics</em></a>
+<a class="reference internal" href="tad.html"><em>temperature accelerated dynamics</em></a>
+<a class="reference internal" href="temper.html"><em>parallel tempering</em></a></p>
+</div>
+<div class="section" id="pre-and-post-processing">
+<h3>1.2.10. Pre- and post-processing<a class="headerlink" href="#pre-and-post-processing" title="Permalink to this headline">¶</a></h3>
+<ul class="simple">
+<li>Various pre- and post-processing serial tools are packaged
+with LAMMPS; see these <a class="reference internal" href="Section_tools.html"><em>doc pages</em></a>.</li>
+<li>Our group has also written and released a separate toolkit called
+<a class="reference external" href="http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</a> which provides tools for doing setup, analysis,
 plotting, and visualization for LAMMPS simulations.  Pizza.py is
-written in <A HREF = "http://www.python.org">Python</A> and is available for download from <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">the
-Pizza.py WWW site</A>. 
-</UL>
-
-
-
-
-<H5>Specialized features 
-</H5>
-<P>These are LAMMPS capabilities which you may not think of as typical
-molecular dynamics options:
-</P>
-<UL><LI><A HREF = "balance.html">static</A> and <A HREF = "fix_balance.html">dynamic load-balancing</A>
-<LI><A HREF = "body.html">generalized aspherical particles</A>
-<LI><A HREF = "fix_srd.html">stochastic rotation dynamics (SRD)</A>
-<LI><A HREF = "fix_imd.html">real-time visualization and interactive MD</A>
-<LI>calculate <A HREF = "compute_xrd.html">virtual diffraction patterns</A>
-<LI><A HREF = "fix_atc.html">atom-to-continuum coupling</A> with finite elements
-<LI>coupled rigid body integration via the <A HREF = "fix_poems.html">POEMS</A> library
-<LI><A HREF = "fix_qmmm.html">QM/MM coupling</A>
-<LI><A HREF = "fix_ipi.html">path-integral molecular dynamics (PIMD)</A> and <A HREF = "fix_pimd.html">this as well</A>
-<LI>Monte Carlo via <A HREF = "fix_gcmc.html">GCMC</A> and <A HREF = "fix_tfmc.html">tfMC</A> and <A HREF = "fix_swap.html">atom swapping</A>
-<LI><A HREF = "pair_dsmc.html">Direct Simulation Monte Carlo</A> for low-density fluids
-<LI><A HREF = "pair_peri.html">Peridynamics mesoscale modeling</A>
-<LI><A HREF = "fix_lb_fluid.html">Lattice Boltzmann fluid</A>
-<LI><A HREF = "fix_tmd.html">targeted</A> and <A HREF = "fix_smd.html">steered</A> molecular dynamics
-<LI><A HREF = "fix_ttm.html">two-temperature electron model</A> 
-</UL>
-<HR>
-
-<A NAME = "intro_3"></A><H4>1.3 LAMMPS non-features 
-</H4>
-<P>LAMMPS is designed to efficiently compute Newton's equations of motion
+written in <a class="reference external" href="http://www.python.org">Python</a> and is available for download from <a class="reference external" href="http://www.sandia.gov/~sjplimp/pizza.html">the Pizza.py WWW site</a>.</li>
+</ul>
+</div>
+<div class="section" id="specialized-features">
+<h3>1.2.11. Specialized features<a class="headerlink" href="#specialized-features" title="Permalink to this headline">¶</a></h3>
+<p>These are LAMMPS capabilities which you may not think of as typical
+molecular dynamics options:</p>
+<ul class="simple">
+<li><a class="reference internal" href="balance.html"><em>static</em></a> and <a class="reference internal" href="fix_balance.html"><em>dynamic load-balancing</em></a></li>
+<li><a class="reference internal" href="body.html"><em>generalized aspherical particles</em></a></li>
+<li><a class="reference internal" href="fix_srd.html"><em>stochastic rotation dynamics (SRD)</em></a></li>
+<li><a class="reference internal" href="fix_imd.html"><em>real-time visualization and interactive MD</em></a></li>
+<li>calculate <a class="reference internal" href="compute_xrd.html"><em>virtual diffraction patterns</em></a></li>
+<li><a class="reference internal" href="fix_atc.html"><em>atom-to-continuum coupling</em></a> with finite elements</li>
+<li>coupled rigid body integration via the <a class="reference internal" href="fix_poems.html"><em>POEMS</em></a> library</li>
+<li><a class="reference internal" href="fix_qmmm.html"><em>QM/MM coupling</em></a></li>
+<li><a class="reference internal" href="fix_ipi.html"><em>path-integral molecular dynamics (PIMD)</em></a> and <a class="reference internal" href="fix_pimd.html"><em>this as well</em></a></li>
+<li>Monte Carlo via <a class="reference internal" href="fix_gcmc.html"><em>GCMC</em></a> and <a class="reference internal" href="fix_tfmc.html"><em>tfMC</em></a> and <code class="xref doc docutils literal"><span class="pre">atom</span> <span class="pre">swapping</span></code></li>
+<li><a class="reference internal" href="pair_dsmc.html"><em>Direct Simulation Monte Carlo</em></a> for low-density fluids</li>
+<li><a class="reference internal" href="pair_peri.html"><em>Peridynamics mesoscale modeling</em></a></li>
+<li><a class="reference internal" href="fix_lb_fluid.html"><em>Lattice Boltzmann fluid</em></a></li>
+<li><a class="reference internal" href="fix_tmd.html"><em>targeted</em></a> and <a class="reference internal" href="fix_smd.html"><em>steered</em></a> molecular dynamics</li>
+<li><a class="reference internal" href="fix_ttm.html"><em>two-temperature electron model</em></a></li>
+</ul>
+<hr class="docutils" />
+</div>
+</div>
+<div class="section" id="lammps-non-features">
+<span id="intro-3"></span><h2>1.3. LAMMPS non-features<a class="headerlink" href="#lammps-non-features" title="Permalink to this headline">¶</a></h2>
+<p>LAMMPS is designed to efficiently compute Newton&#8217;s equations of motion
 for a system of interacting particles.  Many of the tools needed to
 pre- and post-process the data for such simulations are not included
-in the LAMMPS kernel for several reasons:
-</P>
-<UL><LI>the desire to keep LAMMPS simple
-<LI>they are not parallel operations
-<LI>other codes already do them
-<LI>limited development resources 
-</UL>
-<P>Specifically, LAMMPS itself does not:
-</P>
-<UL><LI>run thru a GUI
-<LI>build molecular systems
-<LI>assign force-field coefficients automagically
-<LI>perform sophisticated analyses of your MD simulation
-<LI>visualize your MD simulation
-<LI>plot your output data 
-</UL>
-<P>A few tools for pre- and post-processing tasks are provided as part of
-the LAMMPS package; they are described in <A HREF = "Section_tools.html">this
-section</A>.  However, many people use other codes or
-write their own tools for these tasks.
-</P>
-<P>As noted above, our group has also written and released a separate
-toolkit called <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</A> which addresses some of the listed
+in the LAMMPS kernel for several reasons:</p>
+<ul class="simple">
+<li>the desire to keep LAMMPS simple</li>
+<li>they are not parallel operations</li>
+<li>other codes already do them</li>
+<li>limited development resources</li>
+</ul>
+<p>Specifically, LAMMPS itself does not:</p>
+<ul class="simple">
+<li>run thru a GUI</li>
+<li>build molecular systems</li>
+<li>assign force-field coefficients automagically</li>
+<li>perform sophisticated analyses of your MD simulation</li>
+<li>visualize your MD simulation</li>
+<li>plot your output data</li>
+</ul>
+<p>A few tools for pre- and post-processing tasks are provided as part of
+the LAMMPS package; they are described in <a class="reference internal" href="Section_tools.html"><em>this section</em></a>.  However, many people use other codes or
+write their own tools for these tasks.</p>
+<p>As noted above, our group has also written and released a separate
+toolkit called <a class="reference external" href="http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</a> which addresses some of the listed
 bullets.  It provides tools for doing setup, analysis, plotting, and
 visualization for LAMMPS simulations.  Pizza.py is written in
-<A HREF = "http://www.python.org">Python</A> and is available for download from <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">the Pizza.py WWW
-site</A>.
-</P>
-<P>LAMMPS requires as input a list of initial atom coordinates and types,
+<a class="reference external" href="http://www.python.org">Python</a> and is available for download from <a class="reference external" href="http://www.sandia.gov/~sjplimp/pizza.html">the Pizza.py WWW site</a>.</p>
+<p>LAMMPS requires as input a list of initial atom coordinates and types,
 molecular topology information, and force-field coefficients assigned
 to all atoms and bonds.  LAMMPS will not build molecular systems and
-assign force-field parameters for you.
-</P>
-<P>For atomic systems LAMMPS provides a <A HREF = "create_atoms.html">create_atoms</A>
+assign force-field parameters for you.</p>
+<p>For atomic systems LAMMPS provides a <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>
 command which places atoms on solid-state lattices (fcc, bcc,
 user-defined, etc).  Assigning small numbers of force field
-coefficients can be done via the <A HREF = "pair_coeff.html">pair coeff</A>, <A HREF = "bond_coeff.html">bond
-coeff</A>, <A HREF = "angle_coeff.html">angle coeff</A>, etc commands.
+coefficients can be done via the <a class="reference internal" href="pair_coeff.html"><em>pair coeff</em></a>, <a class="reference internal" href="bond_coeff.html"><em>bond coeff</em></a>, <a class="reference internal" href="angle_coeff.html"><em>angle coeff</em></a>, etc commands.
 For molecular systems or more complicated simulation geometries, users
 typically use another code as a builder and convert its output to
 LAMMPS input format, or write their own code to generate atom
-coordinate and molecular topology for LAMMPS to read in.
-</P>
-<P>For complicated molecular systems (e.g. a protein), a multitude of
+coordinate and molecular topology for LAMMPS to read in.</p>
+<p>For complicated molecular systems (e.g. a protein), a multitude of
 topology information and hundreds of force-field coefficients must
 typically be specified.  We suggest you use a program like
-<A HREF = "http://www.scripps.edu/brooks">CHARMM</A> or <A HREF = "http://amber.scripps.edu">AMBER</A> or other molecular builders to setup
+<a class="reference external" href="http://www.scripps.edu/brooks">CHARMM</a> or <a class="reference external" href="http://amber.scripps.edu">AMBER</a> or other molecular builders to setup
 such problems and dump its information to a file.  You can then
-reformat the file as LAMMPS input.  Some of the tools in <A HREF = "Section_tools.html">this
-section</A> can assist in this process.
-</P>
-<P>Similarly, LAMMPS creates output files in a simple format.  Most users
+reformat the file as LAMMPS input.  Some of the tools in <a class="reference internal" href="Section_tools.html"><em>this section</em></a> can assist in this process.</p>
+<p>Similarly, LAMMPS creates output files in a simple format.  Most users
 post-process these files with their own analysis tools or re-format
 them for input into other programs, including visualization packages.
 If you are convinced you need to compute something on-the-fly as
-LAMMPS runs, see <A HREF = "Section_modify.html">Section_modify</A> for a discussion
-of how you can use the <A HREF = "dump.html">dump</A> and <A HREF = "compute.html">compute</A> and
-<A HREF = "fix.html">fix</A> commands to print out data of your choosing.  Keep in
+LAMMPS runs, see <a class="reference internal" href="Section_modify.html"><em>Section_modify</em></a> for a discussion
+of how you can use the <a class="reference internal" href="dump.html"><em>dump</em></a> and <a class="reference internal" href="compute.html"><em>compute</em></a> and
+<a class="reference internal" href="fix.html"><em>fix</em></a> commands to print out data of your choosing.  Keep in
 mind that complicated computations can slow down the molecular
 dynamics timestepping, particularly if the computations are not
 parallel, so it is often better to leave such analysis to
-post-processing codes.
-</P>
-<P>A very simple (yet fast) visualizer is provided with the LAMMPS
-package - see the <A HREF = "Section_tools.html#xmovie">xmovie</A> tool in <A HREF = "Section_tools.html">this
-section</A>.  It creates xyz projection views of
+post-processing codes.</p>
+<p>A very simple (yet fast) visualizer is provided with the LAMMPS
+package - see the <a class="reference internal" href="Section_tools.html#xmovie"><span>xmovie</span></a> tool in <a class="reference internal" href="Section_tools.html"><em>this section</em></a>.  It creates xyz projection views of
 atomic coordinates and animates them.  We find it very useful for
 debugging purposes.  For high-quality visualization we recommend the
-following packages:
-</P>
-<UL><LI><A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD</A>
-<LI><A HREF = "http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</A>
-<LI><A HREF = "http://pymol.sourceforge.net">PyMol</A>
-<LI><A HREF = "http://www.bmsc.washington.edu/raster3d/raster3d.html">Raster3d</A>
-<LI><A HREF = "http://www.openrasmol.org">RasMol</A> 
-</UL>
-<P>Other features that LAMMPS does not yet (and may never) support are
-discussed in <A HREF = "Section_history.html">Section_history</A>.
-</P>
-<P>Finally, these are freely-available molecular dynamics codes, most of
+following packages:</p>
+<ul class="simple">
+<li><a class="reference external" href="http://www.ks.uiuc.edu/Research/vmd">VMD</a></li>
+<li><a class="reference external" href="http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</a></li>
+<li><a class="reference external" href="http://pymol.sourceforge.net">PyMol</a></li>
+<li><a class="reference external" href="http://www.bmsc.washington.edu/raster3d/raster3d.html">Raster3d</a></li>
+<li><a class="reference external" href="http://www.openrasmol.org">RasMol</a></li>
+</ul>
+<p>Other features that LAMMPS does not yet (and may never) support are
+discussed in <a class="reference internal" href="Section_history.html"><em>Section_history</em></a>.</p>
+<p>Finally, these are freely-available molecular dynamics codes, most of
 them parallel, which may be well-suited to the problems you want to
 model.  They can also be used in conjunction with LAMMPS to perform
-complementary modeling tasks.
-</P>
-<UL><LI><A HREF = "http://www.scripps.edu/brooks">CHARMM</A>
-<LI><A HREF = "http://amber.scripps.edu">AMBER</A>
-<LI><A HREF = "http://www.ks.uiuc.edu/Research/namd/">NAMD</A>
-<LI><A HREF = "http://www.emsl.pnl.gov/docs/nwchem/nwchem.html">NWCHEM</A>
-<LI><A HREF = "http://www.cse.clrc.ac.uk/msi/software/DL_POLY">DL_POLY</A>
-<LI><A HREF = "http://dasher.wustl.edu/tinker">Tinker</A> 
-</UL>
-
-
-
-
-
-
-
-
-
-
-
-
-<P>CHARMM, AMBER, NAMD, NWCHEM, and Tinker are designed primarily for
+complementary modeling tasks.</p>
+<ul class="simple">
+<li><a class="reference external" href="http://www.scripps.edu/brooks">CHARMM</a></li>
+<li><a class="reference external" href="http://amber.scripps.edu">AMBER</a></li>
+<li><a class="reference external" href="http://www.ks.uiuc.edu/Research/namd/">NAMD</a></li>
+<li><a class="reference external" href="http://www.emsl.pnl.gov/docs/nwchem/nwchem.html">NWCHEM</a></li>
+<li><a class="reference external" href="http://www.cse.clrc.ac.uk/msi/software/DL_POLY">DL_POLY</a></li>
+<li><a class="reference external" href="http://dasher.wustl.edu/tinker">Tinker</a></li>
+</ul>
+<p>CHARMM, AMBER, NAMD, NWCHEM, and Tinker are designed primarily for
 modeling biological molecules.  CHARMM and AMBER use
 atom-decomposition (replicated-data) strategies for parallelism; NAMD
 and NWCHEM use spatial-decomposition approaches, similar to LAMMPS.
 Tinker is a serial code.  DL_POLY includes potentials for a variety of
 biological and non-biological materials; both a replicated-data and
-spatial-decomposition version exist.
-</P>
-<HR>
-
-<A NAME = "intro_4"></A><H4>1.4 Open source distribution 
-</H4>
-<P>LAMMPS comes with no warranty of any kind.  As each source file states
+spatial-decomposition version exist.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="open-source-distribution">
+<span id="intro-4"></span><h2>1.4. Open source distribution<a class="headerlink" href="#open-source-distribution" title="Permalink to this headline">¶</a></h2>
+<p>LAMMPS comes with no warranty of any kind.  As each source file states
 in its header, it is a copyrighted code that is distributed free-of-
-charge, under the terms of the <A HREF = "http://www.gnu.org/copyleft/gpl.html">GNU Public License</A> (GPL).  This
+charge, under the terms of the <a class="reference external" href="http://www.gnu.org/copyleft/gpl.html">GNU Public License</a> (GPL).  This
 is often referred to as open-source distribution - see
-<A HREF = "http://www.gnu.org">www.gnu.org</A> or <A HREF = "http://www.opensource.org">www.opensource.org</A> for more
+<a class="reference external" href="http://www.gnu.org">www.gnu.org</a> or <a class="reference external" href="http://www.opensource.org">www.opensource.org</a> for more
 details.  The legal text of the GPL is in the LICENSE file that is
-included in the LAMMPS distribution.
-</P>
-
-
-
-
-<P>Here is a summary of what the GPL means for LAMMPS users:
-</P>
-<P>(1) Anyone is free to use, modify, or extend LAMMPS in any way they
-choose, including for commercial purposes.
-</P>
-<P>(2) If you distribute a modified version of LAMMPS, it must remain
+included in the LAMMPS distribution.</p>
+<p>Here is a summary of what the GPL means for LAMMPS users:</p>
+<p>(1) Anyone is free to use, modify, or extend LAMMPS in any way they
+choose, including for commercial purposes.</p>
+<p>(2) If you distribute a modified version of LAMMPS, it must remain
 open-source, meaning you distribute it under the terms of the GPL.
 You should clearly annotate such a code as a derivative version of
-LAMMPS.
-</P>
-<P>(3) If you release any code that includes LAMMPS source code, then it
+LAMMPS.</p>
+<p>(3) If you release any code that includes LAMMPS source code, then it
 must also be open-sourced, meaning you distribute it under the terms
-of the GPL.
-</P>
-<P>(4) If you give LAMMPS files to someone else, the GPL LICENSE file and
+of the GPL.</p>
+<p>(4) If you give LAMMPS files to someone else, the GPL LICENSE file and
 source file headers (including the copyright and GPL notices) should
-remain part of the code.
-</P>
-<P>In the spirit of an open-source code, these are various ways you can
+remain part of the code.</p>
+<p>In the spirit of an open-source code, these are various ways you can
 contribute to making LAMMPS better.  You can send email to the
-<A HREF = "http://lammps.sandia.gov/authors.html">developers</A> on any of these
-items.
-</P>
-<UL><LI>Point prospective users to the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>.  Mention it in
-talks or link to it from your WWW site. 
-
-<LI>If you find an error or omission in this manual or on the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW
-Site</A>, or have a suggestion for something to clarify or include,
+<a class="reference external" href="http://lammps.sandia.gov/authors.html">developers</a> on any of these
+items.</p>
+<ul class="simple">
+<li>Point prospective users to the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a>.  Mention it in
+talks or link to it from your WWW site.</li>
+<li>If you find an error or omission in this manual or on the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a>, or have a suggestion for something to clarify or include,
 send an email to the
-<A HREF = "http://lammps.sandia.gov/authors.html">developers</A>. 
-
-<LI>If you find a bug, <A HREF = "Section_errors.html#err_2">Section_errors 2</A>
-describes how to report it. 
-
-<LI>If you publish a paper using LAMMPS results, send the citation (and
+<a class="reference external" href="http://lammps.sandia.gov/authors.html">developers</a>.</li>
+<li>If you find a bug, <a class="reference internal" href="Section_errors.html#err-2"><span>Section_errors 2</span></a>
+describes how to report it.</li>
+<li>If you publish a paper using LAMMPS results, send the citation (and
 any cool pictures or movies if you like) to add to the Publications,
-Pictures, and Movies pages of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>, with links
-and attributions back to you. 
-
-<LI>Create a new Makefile.machine that can be added to the src/MAKE
-directory. 
-
-<LI>The tools sub-directory of the LAMMPS distribution has various
+Pictures, and Movies pages of the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a>, with links
+and attributions back to you.</li>
+<li>Create a new Makefile.machine that can be added to the src/MAKE
+directory.</li>
+<li>The tools sub-directory of the LAMMPS distribution has various
 stand-alone codes for pre- and post-processing of LAMMPS data.  More
-details are given in <A HREF = "Section_tools.html">Section_tools</A>.  If you write
+details are given in <a class="reference internal" href="Section_tools.html"><em>Section_tools</em></a>.  If you write
 a new tool that users will find useful, it can be added to the LAMMPS
-distribution. 
-
-<LI>LAMMPS is designed to be easy to extend with new code for features
+distribution.</li>
+<li>LAMMPS is designed to be easy to extend with new code for features
 like potentials, boundary conditions, diagnostic computations, etc.
-<A HREF = "Section_modify.html">This section</A> gives details.  If you add a
+<a class="reference internal" href="Section_modify.html"><em>This section</em></a> gives details.  If you add a
 feature of general interest, it can be added to the LAMMPS
-distribution. 
-
-<LI>The Benchmark page of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> lists LAMMPS
+distribution.</li>
+<li>The Benchmark page of the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a> lists LAMMPS
 performance on various platforms.  The files needed to run the
 benchmarks are part of the LAMMPS distribution.  If your machine is
 sufficiently different from those listed, your timing data can be
-added to the page. 
-
-<LI>You can send feedback for the User Comments page of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW
-Site</A>.  It might be added to the page.  No promises. 
-
-<LI>Cash.  Small denominations, unmarked bills preferred.  Paper sack OK.
+added to the page.</li>
+<li>You can send feedback for the User Comments page of the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a>.  It might be added to the page.  No promises.</li>
+<li>Cash.  Small denominations, unmarked bills preferred.  Paper sack OK.
 Leave on desk.  VISA also accepted.  Chocolate chip cookies
-encouraged. 
-</UL>
-<HR>
-
-<H4><A NAME = "intro_5"></A>1.5 Acknowledgments and citations 
-</H4>
-<P>LAMMPS development has been funded by the <A HREF = "http://www.doe.gov">US Department of
-Energy</A> (DOE), through its CRADA, LDRD, ASCI, and Genomes-to-Life
-programs and its <A HREF = "http://www.sc.doe.gov/ascr/home.html">OASCR</A> and <A HREF = "http://www.er.doe.gov/production/ober/ober_top.html">OBER</A> offices.
-</P>
-<P>Specifically, work on the latest version was funded in part by the US
-Department of Energy's Genomics:GTL program
-(<A HREF = "http://www.doegenomestolife.org">www.doegenomestolife.org</A>) under the <A HREF = "http://www.genomes2life.org">project</A>, "Carbon
+encouraged.</li>
+</ul>
+<hr class="docutils" />
+</div>
+<div class="section" id="acknowledgments-and-citations">
+<span id="intro-5"></span><h2>1.5. Acknowledgments and citations<a class="headerlink" href="#acknowledgments-and-citations" title="Permalink to this headline">¶</a></h2>
+<p>LAMMPS development has been funded by the <a class="reference external" href="http://www.doe.gov">US Department of Energy</a> (DOE), through its CRADA, LDRD, ASCI, and Genomes-to-Life
+programs and its <a class="reference external" href="http://www.sc.doe.gov/ascr/home.html">OASCR</a> and <a class="reference external" href="http://www.er.doe.gov/production/ober/ober_top.html">OBER</a> offices.</p>
+<p>Specifically, work on the latest version was funded in part by the US
+Department of Energy&#8217;s Genomics:GTL program
+(<a class="reference external" href="http://www.doegenomestolife.org">www.doegenomestolife.org</a>) under the <a class="reference external" href="http://www.genomes2life.org">project</a>, &#8220;Carbon
 Sequestration in Synechococcus Sp.: From Molecular Machines to
-Hierarchical Modeling".
-</P>
-
-
-
-
-
-
-
-
-
-
-<P>The following paper describe the basic parallel algorithms used in
+Hierarchical Modeling&#8221;.</p>
+<p>The following paper describe the basic parallel algorithms used in
 LAMMPS.  If you use LAMMPS results in your published work, please cite
-this paper and include a pointer to the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A>
-(http://lammps.sandia.gov):
-</P>
-<P>S. J. Plimpton, <B>Fast Parallel Algorithms for Short-Range Molecular
-Dynamics</B>, J Comp Phys, 117, 1-19 (1995).
-</P>
-<P>Other papers describing specific algorithms used in LAMMPS are listed
-under the <A HREF = "http://lammps.sandia.gov/cite.html">Citing LAMMPS link</A> of
-the LAMMPS WWW page.
-</P>
-<P>The <A HREF = "http://lammps.sandia.gov/papers.html">Publications link</A> on the
+this paper and include a pointer to the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a>
+(<a class="reference external" href="http://lammps.sandia.gov">http://lammps.sandia.gov</a>):</p>
+<p>S. J. Plimpton, <strong>Fast Parallel Algorithms for Short-Range Molecular
+Dynamics</strong>, J Comp Phys, 117, 1-19 (1995).</p>
+<p>Other papers describing specific algorithms used in LAMMPS are listed
+under the <a class="reference external" href="http://lammps.sandia.gov/cite.html">Citing LAMMPS link</a> of
+the LAMMPS WWW page.</p>
+<p>The <a class="reference external" href="http://lammps.sandia.gov/papers.html">Publications link</a> on the
 LAMMPS WWW page lists papers that have cited LAMMPS.  If your paper is
 not listed there for some reason, feel free to send us the info.  If
 the simulations in your paper produced cool pictures or animations,
-we'll be pleased to add them to the
-<A HREF = "http://lammps.sandia.gov/pictures.html">Pictures</A> or
-<A HREF = "http://lammps.sandia.gov/movies.html">Movies</A> pages of the LAMMPS WWW
-site.
-</P>
-<P>The core group of LAMMPS developers is at Sandia National Labs:
-</P>
-<UL><LI>Steve Plimpton, sjplimp at sandia.gov
-<LI>Aidan Thompson, athomps at sandia.gov
-<LI>Paul Crozier, pscrozi at sandia.gov 
-</UL>
-<P>The following folks are responsible for significant contributions to
+we&#8217;ll be pleased to add them to the
+<a class="reference external" href="http://lammps.sandia.gov/pictures.html">Pictures</a> or
+<a class="reference external" href="http://lammps.sandia.gov/movies.html">Movies</a> pages of the LAMMPS WWW
+site.</p>
+<p>The core group of LAMMPS developers is at Sandia National Labs:</p>
+<ul class="simple">
+<li>Steve Plimpton, sjplimp at sandia.gov</li>
+<li>Aidan Thompson, athomps at sandia.gov</li>
+<li>Paul Crozier, pscrozi at sandia.gov</li>
+</ul>
+<p>The following folks are responsible for significant contributions to
 the code, or other aspects of the LAMMPS development effort.  Many of
 the packages they have written are somewhat unique to LAMMPS and the
 code would not be as general-purpose as it is without their expertise
-and efforts.
-</P>
-<UL><LI>Axel Kohlmeyer (Temple U), akohlmey at gmail.com, SVN and Git repositories, indefatigable mail list responder, USER-CG-CMM and USER-OMP packages
-<LI>Roy Pollock (LLNL), Ewald and PPPM solvers
-<LI>Mike Brown (ORNL), brownw at ornl.gov, GPU package
-<LI>Greg Wagner (Sandia), gjwagne at sandia.gov, MEAM package for MEAM potential
-<LI>Mike Parks (Sandia), mlparks at sandia.gov, PERI package for Peridynamics
-<LI>Rudra Mukherjee (JPL), Rudranarayan.M.Mukherjee at jpl.nasa.gov, POEMS package for articulated rigid body motion
-<LI>Reese Jones (Sandia) and collaborators, rjones at sandia.gov, USER-ATC package for atom/continuum coupling
-<LI>Ilya Valuev (JIHT), valuev at physik.hu-berlin.de, USER-AWPMD package for wave-packet MD
-<LI>Christian Trott (U Tech Ilmenau), christian.trott at tu-ilmenau.de, USER-CUDA package
-<LI>Andres Jaramillo-Botero (Caltech), ajaramil at wag.caltech.edu, USER-EFF package for electron force field
-<LI>Christoph Kloss (JKU), Christoph.Kloss at jku.at, USER-LIGGGHTS package for granular models and granular/fluid coupling
-<LI>Metin Aktulga (LBL), hmaktulga at lbl.gov, USER-REAXC package for C version of ReaxFF
-<LI>Georg Gunzenmuller (EMI), georg.ganzenmueller at emi.fhg.de, USER-SPH package 
-</UL>
-<P>As discussed in <A HREF = "Section_history.html">Section_history</A>, LAMMPS
+and efforts.</p>
+<ul class="simple">
+<li>Axel Kohlmeyer (Temple U), akohlmey at gmail.com, SVN and Git repositories, indefatigable mail list responder, USER-CG-CMM and USER-OMP packages</li>
+<li>Roy Pollock (LLNL), Ewald and PPPM solvers</li>
+<li>Mike Brown (ORNL), brownw at ornl.gov, GPU package</li>
+<li>Greg Wagner (Sandia), gjwagne at sandia.gov, MEAM package for MEAM potential</li>
+<li>Mike Parks (Sandia), mlparks at sandia.gov, PERI package for Peridynamics</li>
+<li>Rudra Mukherjee (JPL), Rudranarayan.M.Mukherjee at jpl.nasa.gov, POEMS package for articulated rigid body motion</li>
+<li>Reese Jones (Sandia) and collaborators, rjones at sandia.gov, USER-ATC package for atom/continuum coupling</li>
+<li>Ilya Valuev (JIHT), valuev at physik.hu-berlin.de, USER-AWPMD package for wave-packet MD</li>
+<li>Christian Trott (U Tech Ilmenau), christian.trott at tu-ilmenau.de, USER-CUDA package</li>
+<li>Andres Jaramillo-Botero (Caltech), ajaramil at wag.caltech.edu, USER-EFF package for electron force field</li>
+<li>Christoph Kloss (JKU), Christoph.Kloss at jku.at, USER-LIGGGHTS package for granular models and granular/fluid coupling</li>
+<li>Metin Aktulga (LBL), hmaktulga at lbl.gov, USER-REAXC package for C version of ReaxFF</li>
+<li>Georg Gunzenmuller (EMI), georg.ganzenmueller at emi.fhg.de, USER-SPH package</li>
+</ul>
+<p>As discussed in <a class="reference internal" href="Section_history.html"><em>Section_history</em></a>, LAMMPS
 originated as a cooperative project between DOE labs and industrial
 partners. Folks involved in the design and testing of the original
-version of LAMMPS were the following:
-</P>
-<UL><LI>John Carpenter (Mayo Clinic, formerly at Cray Research)
-<LI>Terry Stouch (Lexicon Pharmaceuticals, formerly at Bristol Myers Squibb)
-<LI>Steve Lustig (Dupont)
-<LI>Jim Belak (LLNL) 
-</UL>
-</HTML>
+version of LAMMPS were the following:</p>
+<ul class="simple">
+<li>John Carpenter (Mayo Clinic, formerly at Cray Research)</li>
+<li>Terry Stouch (Lexicon Pharmaceuticals, formerly at Bristol Myers Squibb)</li>
+<li>Steve Lustig (Dupont)</li>
+<li>Jim Belak (LLNL)</li>
+</ul>
+</div>
+</div>
+
+
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1 current"><a class="current reference internal" href="">10. Modifying &amp; extending LAMMPS</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="#atom-styles">10.1. Atom styles</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#bond-angle-dihedral-improper-potentials">10.2. Bond, angle, dihedral, improper potentials</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#compute-styles">10.3. Compute styles</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#dump-styles">10.4. Dump styles</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#dump-custom-output-options">10.5. Dump custom output options</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#fix-styles">10.6. Fix styles</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#input-script-commands">10.7. Input script commands</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#kspace-computations">10.8. Kspace computations</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#minimization-styles">10.9. Minimization styles</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#pairwise-potentials">10.10. Pairwise potentials</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#region-styles">10.11. Region styles</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#body-styles">10.12. Body styles</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#thermodynamic-output-options">10.13. Thermodynamic output options</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#variable-options">10.14. Variable options</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#submitting-new-features-for-inclusion-in-lammps">10.15. Submitting new features for inclusion in LAMMPS</a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
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-
-
-<HR>
-
-<H3>10. Modifying & extending LAMMPS 
-</H3>
-<P>This section describes how to customize LAMMPS by modifying
-and extending its source code.
-</P>
-10.1 <A HREF = "#mod_1">Atom styles</A><BR>
-10.2 <A HREF = "#mod_2">Bond, angle, dihedral, improper potentials</A><BR>
-10.3 <A HREF = "#mod_3">Compute styles</A><BR>
-10.4 <A HREF = "#mod_4">Dump styles</A><BR>
-10.5 <A HREF = "#mod_5">Dump custom output options</A><BR>
-10.6 <A HREF = "#mod_6">Fix styles</A> which include integrators,      temperature and pressure control, force constraints,      boundary conditions, diagnostic output, etc<BR>
-10.7 <A HREF = "mod_7">Input script commands</A><BR>
-10.8 <A HREF = "#mod_8">Kspace computations</A><BR>
-10.9 <A HREF = "#mod_9">Minimization styles</A><BR>
-10.10 <A HREF = "#mod_10">Pairwise potentials</A><BR>
-10.11 <A HREF = "#mod_11">Region styles</A><BR>
-10.12 <A HREF = "#mod_12">Body styles</A><BR>
-10.13 <A HREF = "#mod_13">Thermodynamic output options</A><BR>
-10.14 <A HREF = "#mod_14">Variable options</A><BR>
-10.15 <A HREF = "#mod_15">Submitting new features for inclusion in LAMMPS</A> <BR>
-
-<P>LAMMPS is designed in a modular fashion so as to be easy to modify and
+      
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+           <div itemprop="articleBody">
+            
+  <div class="section" id="modifying-extending-lammps">
+<h1>10. Modifying &amp; extending LAMMPS<a class="headerlink" href="#modifying-extending-lammps" title="Permalink to this headline">¶</a></h1>
+<p>This section describes how to customize LAMMPS by modifying
+and extending its source code.</p>
+<div class="line-block">
+<div class="line">10.1 <a class="reference internal" href="#mod-1"><span>Atom styles</span></a></div>
+<div class="line">10.2 <a class="reference internal" href="#mod-2"><span>Bond, angle, dihedral, improper potentials</span></a></div>
+<div class="line">10.3 <a class="reference internal" href="#mod-3"><span>Compute styles</span></a></div>
+<div class="line">10.4 <a class="reference internal" href="#mod-4"><span>Dump styles</span></a></div>
+<div class="line">10.5 <a class="reference internal" href="#mod-5"><span>Dump custom output options</span></a></div>
+<div class="line">10.6 <a class="reference internal" href="#mod-6"><span>Fix styles</span></a> which include integrators,      temperature and pressure control, force constraints,      boundary conditions, diagnostic output, etc</div>
+<div class="line">10.7 <a class="reference internal" href="#mod-7"><span>Input script commands</span></a></div>
+<div class="line">10.8 <a class="reference internal" href="#mod-8"><span>Kspace computations</span></a></div>
+<div class="line">10.9 <a class="reference internal" href="#mod-9"><span>Minimization styles</span></a></div>
+<div class="line">10.10 <a class="reference internal" href="#mod-10"><span>Pairwise potentials</span></a></div>
+<div class="line">10.11 <a class="reference internal" href="#mod-11"><span>Region styles</span></a></div>
+<div class="line">10.12 <a class="reference internal" href="#mod-12"><span>Body styles</span></a></div>
+<div class="line">10.13 <a class="reference internal" href="#mod-13"><span>Thermodynamic output options</span></a></div>
+<div class="line">10.14 <a class="reference internal" href="#mod-14"><span>Variable options</span></a></div>
+<div class="line">10.15 <a class="reference internal" href="#mod-15"><span>Submitting new features for inclusion in LAMMPS</span></a></div>
+<div class="line"><br /></div>
+</div>
+<p>LAMMPS is designed in a modular fashion so as to be easy to modify and
 extend with new functionality.  In fact, about 75% of its source code
-is files added in this fashion.
-</P>
-<P>In this section, changes and additions users can make are listed along
+is files added in this fashion.</p>
+<p>In this section, changes and additions users can make are listed along
 with minimal instructions.  If you add a new feature to LAMMPS and
 think it will be of interest to general users, we encourage you to
 submit it to the developers for inclusion in the released version of
 LAMMPS.  Information about how to do this is provided
-<A HREF = "#mod_14">below</A>.
-</P>
-<P>The best way to add a new feature is to find a similar feature in
+<a class="reference internal" href="#mod-14"><span>below</span></a>.</p>
+<p>The best way to add a new feature is to find a similar feature in
 LAMMPS and look at the corresponding source and header files to figure
 out what it does.  You will need some knowledge of C++ to be able to
 understand the hi-level structure of LAMMPS and its class
 organization, but functions (class methods) that do actual
 computations are written in vanilla C-style code and operate on simple
-C-style data structures (vectors and arrays).
-</P>
-<P>Most of the new features described in this section require you to
+C-style data structures (vectors and arrays).</p>
+<p>Most of the new features described in this section require you to
 write a new C++ derived class (except for exceptions described below,
 where you can make small edits to existing files).  Creating a new
-class requires 2 files, a source code file (*.cpp) and a header file
-(*.h).  The derived class must provide certain methods to work as a
+class requires 2 files, a source code file (<em>.cpp) and a header file
+(</em>.h).  The derived class must provide certain methods to work as a
 new option.  Depending on how different your new feature is compared
 to existing features, you can either derive from the base class
 itself, or from a derived class that already exists.  Enabling LAMMPS
 to invoke the new class is as simple as putting the two source
-files in the src dir and re-building LAMMPS.
-</P>
-<P>The advantage of C++ and its object-orientation is that all the code
+files in the src dir and re-building LAMMPS.</p>
+<p>The advantage of C++ and its object-orientation is that all the code
 and variables needed to define the new feature are in the 2 files you
-write, and thus shouldn't make the rest of LAMMPS more complex or
-cause side-effect bugs.
-</P>
-<P>Here is a concrete example.  Suppose you write 2 files pair_foo.cpp
+write, and thus shouldn&#8217;t make the rest of LAMMPS more complex or
+cause side-effect bugs.</p>
+<p>Here is a concrete example.  Suppose you write 2 files pair_foo.cpp
 and pair_foo.h that define a new class PairFoo that computes pairwise
-potentials described in the classic 1997 <A HREF = "#Foo">paper</A> by Foo, et al.
+potentials described in the classic 1997 <a class="reference internal" href="#foo"><span>paper</span></a> by Foo, et al.
 If you wish to invoke those potentials in a LAMMPS input script with a
-command like
-</P>
-<PRE>pair_style foo 0.1 3.5 
-</PRE>
-<P>then your pair_foo.h file should be structured as follows:
-</P>
-<PRE>#ifdef PAIR_CLASS
+command like</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_style foo 0.1 3.5
+</pre></div>
+</div>
+<p>then your pair_foo.h file should be structured as follows:</p>
+<div class="highlight-python"><div class="highlight"><pre>#ifdef PAIR_CLASS
 PairStyle(foo,PairFoo)
 #else
 ...
 (class definition for PairFoo)
 ...
-#endif 
-</PRE>
-<P>where "foo" is the style keyword in the pair_style command, and
+#endif
+</pre></div>
+</div>
+<p>where &#8220;foo&#8221; is the style keyword in the pair_style command, and
 PairFoo is the class name defined in your pair_foo.cpp and pair_foo.h
-files.
-</P>
-<P>When you re-build LAMMPS, your new pairwise potential becomes part of
+files.</p>
+<p>When you re-build LAMMPS, your new pairwise potential becomes part of
 the executable and can be invoked with a pair_style command like the
 example above.  Arguments like 0.1 and 3.5 can be defined and
-processed by your new class.
-</P>
-<P>As illustrated by this pairwise example, many kinds of options are
-referred to in the LAMMPS documentation as the "style" of a particular
-command.
-</P>
-<P>The instructions below give the header file for the base class that
+processed by your new class.</p>
+<p>As illustrated by this pairwise example, many kinds of options are
+referred to in the LAMMPS documentation as the &#8220;style&#8221; of a particular
+command.</p>
+<p>The instructions below give the header file for the base class that
 these styles are derived from.  Public variables in that file are ones
 used and set by the derived classes which are also used by the base
 class.  Sometimes they are also used by the rest of LAMMPS.  Virtual
 functions in the base class header file which are set = 0 are ones you
 must define in your new derived class to give it the functionality
 LAMMPS expects.  Virtual functions that are not set to 0 are functions
-you can optionally define.
-</P>
-<P>Additionally, new output options can be added directly to the
+you can optionally define.</p>
+<p>Additionally, new output options can be added directly to the
 thermo.cpp, dump_custom.cpp, and variable.cpp files as explained
-below.
-</P>
-<P>Here are additional guidelines for modifying LAMMPS and adding new
-functionality:
-</P>
-<UL><LI>Think about whether what you want to do would be better as a pre- or
+below.</p>
+<p>Here are additional guidelines for modifying LAMMPS and adding new
+functionality:</p>
+<ul class="simple">
+<li>Think about whether what you want to do would be better as a pre- or
 post-processing step.  Many computations are more easily and more
-quickly done that way. 
-
-<LI>Don't do anything within the timestepping of a run that isn't
-parallel.  E.g. don't accumulate a bunch of data on a single processor
+quickly done that way.</li>
+<li>Don&#8217;t do anything within the timestepping of a run that isn&#8217;t
+parallel.  E.g. don&#8217;t accumulate a bunch of data on a single processor
 and analyze it.  You run the risk of seriously degrading the parallel
-efficiency. 
-
-<LI>If your new feature reads arguments or writes output, make sure you
-follow the unit conventions discussed by the <A HREF = "units.html">units</A>
-command. 
-
-<LI>If you add something you think is truly useful and doesn't impact
-LAMMPS performance when it isn't used, send an email to the
-<A HREF = "http://lammps.sandia.gov/authors.html">developers</A>.  We might be
+efficiency.</li>
+<li>If your new feature reads arguments or writes output, make sure you
+follow the unit conventions discussed by the <a class="reference internal" href="units.html"><em>units</em></a>
+command.</li>
+<li>If you add something you think is truly useful and doesn&#8217;t impact
+LAMMPS performance when it isn&#8217;t used, send an email to the
+<a class="reference external" href="http://lammps.sandia.gov/authors.html">developers</a>.  We might be
 interested in adding it to the LAMMPS distribution.  See further
-details on this at the bottom of this page. 
-</UL>
-<HR>
-
-<HR>
-
-<A NAME = "mod_1"></A><H4>10.1 Atom styles 
-</H4>
-<P>Classes that define an <A HREF = "atom_style.html">atom style</A> are derived from
+details on this at the bottom of this page.</li>
+</ul>
+<div class="section" id="atom-styles">
+<span id="mod-1"></span><h2>10.1. Atom styles<a class="headerlink" href="#atom-styles" title="Permalink to this headline">¶</a></h2>
+<p>Classes that define an <a class="reference internal" href="atom_style.html"><em>atom style</em></a> are derived from
 the AtomVec class and managed by the Atom class.  The atom style
 determines what attributes are associated with an atom.  A new atom
 style can be created if one of the existing atom styles does not
 define all the attributes you need to store and communicate with
-atoms.
-</P>
-<P>Atom_vec_atomic.cpp is a simple example of an atom style.
-</P>
-<P>Here is a brief description of methods you define in your new derived
-class.  See atom_vec.h for details.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD >init</TD><TD > one time setup (optional)</TD></TR>
-<TR><TD >grow</TD><TD > re-allocate atom arrays to longer lengths (required)</TD></TR>
-<TR><TD >grow_reset</TD><TD > make array pointers in Atom and AtomVec classes consistent (required)</TD></TR>
-<TR><TD >copy</TD><TD > copy info for one atom to another atom's array locations (required)</TD></TR>
-<TR><TD >pack_comm</TD><TD > store an atom's info in a buffer communicated every timestep (required)</TD></TR>
-<TR><TD >pack_comm_vel</TD><TD > add velocity info to communication buffer (required)</TD></TR>
-<TR><TD >pack_comm_hybrid</TD><TD > store extra info unique to this atom style (optional)</TD></TR>
-<TR><TD >unpack_comm</TD><TD > retrieve an atom's info from the buffer (required)</TD></TR>
-<TR><TD >unpack_comm_vel</TD><TD > also retrieve velocity info (required)</TD></TR>
-<TR><TD >unpack_comm_hybrid</TD><TD > retreive extra info unique to this atom style (optional)</TD></TR>
-<TR><TD >pack_reverse</TD><TD > store an atom's info in a buffer communicating partial forces  (required)</TD></TR>
-<TR><TD >pack_reverse_hybrid</TD><TD > store extra info unique to this atom style (optional)</TD></TR>
-<TR><TD >unpack_reverse</TD><TD > retrieve an atom's info from the buffer (required)</TD></TR>
-<TR><TD >unpack_reverse_hybrid</TD><TD > retreive extra info unique to this atom style (optional)</TD></TR>
-<TR><TD >pack_border</TD><TD > store an atom's info in a buffer communicated on neighbor re-builds (required)</TD></TR>
-<TR><TD >pack_border_vel</TD><TD > add velocity info to buffer (required)</TD></TR>
-<TR><TD >pack_border_hybrid</TD><TD > store extra info unique to this atom style (optional)</TD></TR>
-<TR><TD >unpack_border</TD><TD > retrieve an atom's info from the buffer (required)</TD></TR>
-<TR><TD >unpack_border_vel</TD><TD > also retrieve velocity info (required)</TD></TR>
-<TR><TD >unpack_border_hybrid</TD><TD > retreive extra info unique to this atom style (optional)</TD></TR>
-<TR><TD >pack_exchange</TD><TD > store all an atom's info to migrate to another processor (required)</TD></TR>
-<TR><TD >unpack_exchange</TD><TD > retrieve an atom's info from the buffer (required)</TD></TR>
-<TR><TD >size_restart</TD><TD > number of restart quantities associated with proc's atoms (required)</TD></TR>
-<TR><TD >pack_restart</TD><TD > pack atom quantities into a buffer (required)</TD></TR>
-<TR><TD >unpack_restart</TD><TD > unpack atom quantities from a buffer (required)</TD></TR>
-<TR><TD >create_atom</TD><TD > create an individual atom of this style (required)</TD></TR>
-<TR><TD >data_atom</TD><TD > parse an atom line from the data file (required)</TD></TR>
-<TR><TD >data_atom_hybrid</TD><TD > parse additional atom info unique to this atom style (optional)</TD></TR>
-<TR><TD >data_vel</TD><TD > parse one line of velocity information from data file (optional)</TD></TR>
-<TR><TD >data_vel_hybrid</TD><TD > parse additional velocity data unique to this atom style (optional)</TD></TR>
-<TR><TD >memory_usage</TD><TD > tally memory allocated by atom arrays (required) 
-</TD></TR></TABLE></DIV>
-
-<P>The constructor of the derived class sets values for several variables
+atoms.</p>
+<p>Atom_vec_atomic.cpp is a simple example of an atom style.</p>
+<p>Here is a brief description of methods you define in your new derived
+class.  See atom_vec.h for details.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="22%" />
+<col width="78%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>init</td>
+<td>one time setup (optional)</td>
+</tr>
+<tr class="row-even"><td>grow</td>
+<td>re-allocate atom arrays to longer lengths (required)</td>
+</tr>
+<tr class="row-odd"><td>grow_reset</td>
+<td>make array pointers in Atom and AtomVec classes consistent (required)</td>
+</tr>
+<tr class="row-even"><td>copy</td>
+<td>copy info for one atom to another atom&#8217;s array locations (required)</td>
+</tr>
+<tr class="row-odd"><td>pack_comm</td>
+<td>store an atom&#8217;s info in a buffer communicated every timestep (required)</td>
+</tr>
+<tr class="row-even"><td>pack_comm_vel</td>
+<td>add velocity info to communication buffer (required)</td>
+</tr>
+<tr class="row-odd"><td>pack_comm_hybrid</td>
+<td>store extra info unique to this atom style (optional)</td>
+</tr>
+<tr class="row-even"><td>unpack_comm</td>
+<td>retrieve an atom&#8217;s info from the buffer (required)</td>
+</tr>
+<tr class="row-odd"><td>unpack_comm_vel</td>
+<td>also retrieve velocity info (required)</td>
+</tr>
+<tr class="row-even"><td>unpack_comm_hybrid</td>
+<td>retreive extra info unique to this atom style (optional)</td>
+</tr>
+<tr class="row-odd"><td>pack_reverse</td>
+<td>store an atom&#8217;s info in a buffer communicating partial forces  (required)</td>
+</tr>
+<tr class="row-even"><td>pack_reverse_hybrid</td>
+<td>store extra info unique to this atom style (optional)</td>
+</tr>
+<tr class="row-odd"><td>unpack_reverse</td>
+<td>retrieve an atom&#8217;s info from the buffer (required)</td>
+</tr>
+<tr class="row-even"><td>unpack_reverse_hybrid</td>
+<td>retreive extra info unique to this atom style (optional)</td>
+</tr>
+<tr class="row-odd"><td>pack_border</td>
+<td>store an atom&#8217;s info in a buffer communicated on neighbor re-builds (required)</td>
+</tr>
+<tr class="row-even"><td>pack_border_vel</td>
+<td>add velocity info to buffer (required)</td>
+</tr>
+<tr class="row-odd"><td>pack_border_hybrid</td>
+<td>store extra info unique to this atom style (optional)</td>
+</tr>
+<tr class="row-even"><td>unpack_border</td>
+<td>retrieve an atom&#8217;s info from the buffer (required)</td>
+</tr>
+<tr class="row-odd"><td>unpack_border_vel</td>
+<td>also retrieve velocity info (required)</td>
+</tr>
+<tr class="row-even"><td>unpack_border_hybrid</td>
+<td>retreive extra info unique to this atom style (optional)</td>
+</tr>
+<tr class="row-odd"><td>pack_exchange</td>
+<td>store all an atom&#8217;s info to migrate to another processor (required)</td>
+</tr>
+<tr class="row-even"><td>unpack_exchange</td>
+<td>retrieve an atom&#8217;s info from the buffer (required)</td>
+</tr>
+<tr class="row-odd"><td>size_restart</td>
+<td>number of restart quantities associated with proc&#8217;s atoms (required)</td>
+</tr>
+<tr class="row-even"><td>pack_restart</td>
+<td>pack atom quantities into a buffer (required)</td>
+</tr>
+<tr class="row-odd"><td>unpack_restart</td>
+<td>unpack atom quantities from a buffer (required)</td>
+</tr>
+<tr class="row-even"><td>create_atom</td>
+<td>create an individual atom of this style (required)</td>
+</tr>
+<tr class="row-odd"><td>data_atom</td>
+<td>parse an atom line from the data file (required)</td>
+</tr>
+<tr class="row-even"><td>data_atom_hybrid</td>
+<td>parse additional atom info unique to this atom style (optional)</td>
+</tr>
+<tr class="row-odd"><td>data_vel</td>
+<td>parse one line of velocity information from data file (optional)</td>
+</tr>
+<tr class="row-even"><td>data_vel_hybrid</td>
+<td>parse additional velocity data unique to this atom style (optional)</td>
+</tr>
+<tr class="row-odd"><td>memory_usage</td>
+<td>tally memory allocated by atom arrays (required)</td>
+</tr>
+</tbody>
+</table>
+<p>The constructor of the derived class sets values for several variables
 that you must set when defining a new atom style, which are documented
 in atom_vec.h.  New atom arrays are defined in atom.cpp.  Search for
-the word "customize" and you will find locations you will need to
-modify.
-</P>
-<P>IMPORTANT NOTE: It is possible to add some attributes, such as a
-molecule ID, to atom styles that do not have them via the <A HREF = "fix_property_atom.html">fix
-property/atom</A> command.  This command also
+the word &#8220;customize&#8221; and you will find locations you will need to
+modify.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">It is possible to add some attributes, such as a
+molecule ID, to atom styles that do not have them via the <a class="reference internal" href="fix_property_atom.html"><em>fix property/atom</em></a> command.  This command also
 allows new custom attributes consisting of extra integer or
-floating-point values to be added to atoms.  See the <A HREF = "fix_property_atom.html">fix
-property/atom</A> doc page for examples of cases
+floating-point values to be added to atoms.  See the <a class="reference internal" href="fix_property_atom.html"><em>fix property/atom</em></a> doc page for examples of cases
 where this is useful and details on how to initialize, access, and
-output the custom values.
-</P>
-<P>New <A HREF = "pair_style.html">pair styles</A>, <A HREF = "fix.html">fixes</A>, or
-<A HREF = "compute.html">computes</A> can be added to LAMMPS, as discussed below.
+output the custom values.</p>
+</div>
+<p>New <a class="reference internal" href="pair_style.html"><em>pair styles</em></a>, <a class="reference internal" href="fix.html"><em>fixes</em></a>, or
+<a class="reference internal" href="compute.html"><em>computes</em></a> can be added to LAMMPS, as discussed below.
 The code for these classes can use the per-atom properties defined by
 fix property/atom.  The Atom class has a find_custom() method that is
-useful in this context:
-</P>
-<PRE>int index = atom->find_custom(char *name, int &flag); 
-</PRE>
-<P>The "name" of a custom attribute, as specified in the <A HREF = "fix_property_atom.html">fix
-property/atom</A> command, is checked to verify
+useful in this context:</p>
+<div class="highlight-python"><div class="highlight"><pre>int index = atom-&gt;find_custom(char *name, int &amp;flag);
+</pre></div>
+</div>
+<p>The &#8220;name&#8221; of a custom attribute, as specified in the <a class="reference internal" href="fix_property_atom.html"><em>fix property/atom</em></a> command, is checked to verify
 that it exists and its index is returned.  The method also sets flag =
 0/1 depending on whether it is an integer or floating-point attribute.
 The vector of values associated with the attribute can then be
-accessed using the returned index as
-</P>
-<PRE>int *ivector = atom->ivector[index];
-double *dvector = atom->dvector[index]; 
-</PRE>
-<P>Ivector or dvector are vectors of length Nlocal = # of owned atoms,
-which store the attributes of individual atoms.
-</P>
-<HR>
-
-<A NAME = "mod_2"></A><H4>10.2 Bond, angle, dihedral, improper potentials 
-</H4>
-<P>Classes that compute molecular interactions are derived from the Bond,
+accessed using the returned index as</p>
+<div class="highlight-python"><div class="highlight"><pre>int *ivector = atom-&gt;ivector[index];
+double *dvector = atom-&gt;dvector[index];
+</pre></div>
+</div>
+<p>Ivector or dvector are vectors of length Nlocal = # of owned atoms,
+which store the attributes of individual atoms.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="bond-angle-dihedral-improper-potentials">
+<span id="mod-2"></span><h2>10.2. Bond, angle, dihedral, improper potentials<a class="headerlink" href="#bond-angle-dihedral-improper-potentials" title="Permalink to this headline">¶</a></h2>
+<p>Classes that compute molecular interactions are derived from the Bond,
 Angle, Dihedral, and Improper classes.  New styles can be created to
-add new potentials to LAMMPS.
-</P>
-<P>Bond_harmonic.cpp is the simplest example of a bond style.  Ditto for
+add new potentials to LAMMPS.</p>
+<p>Bond_harmonic.cpp is the simplest example of a bond style.  Ditto for
 the harmonic forms of the angle, dihedral, and improper style
-commands.
-</P>
-<P>Here is a brief description of common methods you define in your
+commands.</p>
+<p>Here is a brief description of common methods you define in your
 new derived class.  See bond.h, angle.h, dihedral.h, and improper.h
-for details and specific additional methods.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD >init</TD><TD > check if all coefficients are set, calls <I>init_style</I> (optional)</TD></TR>
-<TR><TD >init_style</TD><TD > check if style specific conditions are met (optional)</TD></TR>
-<TR><TD >compute</TD><TD > compute the molecular interactions (required)</TD></TR>
-<TR><TD >settings</TD><TD > apply global settings for all types (optional)</TD></TR>
-<TR><TD >coeff</TD><TD > set coefficients for one type (required)</TD></TR>
-<TR><TD >equilibrium_distance</TD><TD > length of bond, used by SHAKE (required, bond only)</TD></TR>
-<TR><TD >equilibrium_angle</TD><TD > opening of angle, used by SHAKE (required, angle only)</TD></TR>
-<TR><TD >write & read_restart</TD><TD > writes/reads coeffs to restart files (required)</TD></TR>
-<TR><TD >single</TD><TD > force and energy of a single bond or angle (required, bond or angle only)</TD></TR>
-<TR><TD >memory_usage</TD><TD > tally memory allocated by the style (optional) 
-</TD></TR></TABLE></DIV>
-
-<HR>
-
-<A NAME = "mod_3"></A><H4>10.3 Compute styles 
-</H4>
-<P>Classes that compute scalar and vector quantities like temperature
+for details and specific additional methods.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="23%" />
+<col width="77%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>init</td>
+<td>check if all coefficients are set, calls <em>init_style</em> (optional)</td>
+</tr>
+<tr class="row-even"><td>init_style</td>
+<td>check if style specific conditions are met (optional)</td>
+</tr>
+<tr class="row-odd"><td>compute</td>
+<td>compute the molecular interactions (required)</td>
+</tr>
+<tr class="row-even"><td>settings</td>
+<td>apply global settings for all types (optional)</td>
+</tr>
+<tr class="row-odd"><td>coeff</td>
+<td>set coefficients for one type (required)</td>
+</tr>
+<tr class="row-even"><td>equilibrium_distance</td>
+<td>length of bond, used by SHAKE (required, bond only)</td>
+</tr>
+<tr class="row-odd"><td>equilibrium_angle</td>
+<td>opening of angle, used by SHAKE (required, angle only)</td>
+</tr>
+<tr class="row-even"><td>write &amp; read_restart</td>
+<td>writes/reads coeffs to restart files (required)</td>
+</tr>
+<tr class="row-odd"><td>single</td>
+<td>force and energy of a single bond or angle (required, bond or angle only)</td>
+</tr>
+<tr class="row-even"><td>memory_usage</td>
+<td>tally memory allocated by the style (optional)</td>
+</tr>
+</tbody>
+</table>
+<hr class="docutils" />
+</div>
+<div class="section" id="compute-styles">
+<span id="mod-3"></span><h2>10.3. Compute styles<a class="headerlink" href="#compute-styles" title="Permalink to this headline">¶</a></h2>
+<p>Classes that compute scalar and vector quantities like temperature
 and the pressure tensor, as well as classes that compute per-atom
 quantities like kinetic energy and the centro-symmetry parameter
 are derived from the Compute class.  New styles can be created
-to add new calculations to LAMMPS.
-</P>
-<P>Compute_temp.cpp is a simple example of computing a scalar
+to add new calculations to LAMMPS.</p>
+<p>Compute_temp.cpp is a simple example of computing a scalar
 temperature.  Compute_ke_atom.cpp is a simple example of computing
-per-atom kinetic energy.
-</P>
-<P>Here is a brief description of methods you define in your new derived
-class.  See compute.h for details.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD >init</TD><TD > perform one time setup (required)</TD></TR>
-<TR><TD >init_list</TD><TD > neighbor list setup, if needed (optional)</TD></TR>
-<TR><TD >compute_scalar</TD><TD > compute a scalar quantity (optional)</TD></TR>
-<TR><TD >compute_vector</TD><TD > compute a vector of quantities (optional)</TD></TR>
-<TR><TD >compute_peratom</TD><TD > compute one or more quantities per atom (optional)</TD></TR>
-<TR><TD >compute_local</TD><TD > compute one or more quantities per processor (optional)</TD></TR>
-<TR><TD >pack_comm</TD><TD > pack a buffer with items to communicate (optional)</TD></TR>
-<TR><TD >unpack_comm</TD><TD > unpack the buffer (optional)</TD></TR>
-<TR><TD >pack_reverse</TD><TD > pack a buffer with items to reverse communicate (optional)</TD></TR>
-<TR><TD >unpack_reverse</TD><TD > unpack the buffer (optional)</TD></TR>
-<TR><TD >remove_bias</TD><TD > remove velocity bias from one atom (optional)</TD></TR>
-<TR><TD >remove_bias_all</TD><TD > remove velocity bias from all atoms in group (optional)</TD></TR>
-<TR><TD >restore_bias</TD><TD > restore velocity bias for one atom after remove_bias (optional)</TD></TR>
-<TR><TD >restore_bias_all</TD><TD > same as before, but for all atoms in group (optional)</TD></TR>
-<TR><TD >memory_usage</TD><TD > tally memory usage (optional) 
-</TD></TR></TABLE></DIV>
-
-<HR>
-
-<A NAME = "mod_4"></A><H4>10.4 Dump styles 
-</H4>
-<A NAME = "mod_5"></A><H4>10.5 Dump custom output options 
-</H4>
-<P>Classes that dump per-atom info to files are derived from the Dump
+per-atom kinetic energy.</p>
+<p>Here is a brief description of methods you define in your new derived
+class.  See compute.h for details.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="22%" />
+<col width="78%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>init</td>
+<td>perform one time setup (required)</td>
+</tr>
+<tr class="row-even"><td>init_list</td>
+<td>neighbor list setup, if needed (optional)</td>
+</tr>
+<tr class="row-odd"><td>compute_scalar</td>
+<td>compute a scalar quantity (optional)</td>
+</tr>
+<tr class="row-even"><td>compute_vector</td>
+<td>compute a vector of quantities (optional)</td>
+</tr>
+<tr class="row-odd"><td>compute_peratom</td>
+<td>compute one or more quantities per atom (optional)</td>
+</tr>
+<tr class="row-even"><td>compute_local</td>
+<td>compute one or more quantities per processor (optional)</td>
+</tr>
+<tr class="row-odd"><td>pack_comm</td>
+<td>pack a buffer with items to communicate (optional)</td>
+</tr>
+<tr class="row-even"><td>unpack_comm</td>
+<td>unpack the buffer (optional)</td>
+</tr>
+<tr class="row-odd"><td>pack_reverse</td>
+<td>pack a buffer with items to reverse communicate (optional)</td>
+</tr>
+<tr class="row-even"><td>unpack_reverse</td>
+<td>unpack the buffer (optional)</td>
+</tr>
+<tr class="row-odd"><td>remove_bias</td>
+<td>remove velocity bias from one atom (optional)</td>
+</tr>
+<tr class="row-even"><td>remove_bias_all</td>
+<td>remove velocity bias from all atoms in group (optional)</td>
+</tr>
+<tr class="row-odd"><td>restore_bias</td>
+<td>restore velocity bias for one atom after remove_bias (optional)</td>
+</tr>
+<tr class="row-even"><td>restore_bias_all</td>
+<td>same as before, but for all atoms in group (optional)</td>
+</tr>
+<tr class="row-odd"><td>memory_usage</td>
+<td>tally memory usage (optional)</td>
+</tr>
+</tbody>
+</table>
+<hr class="docutils" />
+</div>
+<div class="section" id="dump-styles">
+<span id="mod-4"></span><h2>10.4. Dump styles<a class="headerlink" href="#dump-styles" title="Permalink to this headline">¶</a></h2>
+</div>
+<div class="section" id="dump-custom-output-options">
+<span id="mod-5"></span><h2>10.5. Dump custom output options<a class="headerlink" href="#dump-custom-output-options" title="Permalink to this headline">¶</a></h2>
+<p>Classes that dump per-atom info to files are derived from the Dump
 class.  To dump new quantities or in a new format, a new derived dump
 class can be added, but it is typically simpler to modify the
-DumpCustom class contained in the dump_custom.cpp file.
-</P>
-<P>Dump_atom.cpp is a simple example of a derived dump class.
-</P>
-<P>Here is a brief description of methods you define in your new derived
-class.  See dump.h for details.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD >write_header</TD><TD > write the header section of a snapshot of atoms</TD></TR>
-<TR><TD >count</TD><TD > count the number of lines a processor will output</TD></TR>
-<TR><TD >pack</TD><TD > pack a proc's output data into a buffer</TD></TR>
-<TR><TD >write_data</TD><TD > write a proc's data to a file 
-</TD></TR></TABLE></DIV>
-
-<P>See the <A HREF = "dump.html">dump</A> command and its <I>custom</I> style for a list of
+DumpCustom class contained in the dump_custom.cpp file.</p>
+<p>Dump_atom.cpp is a simple example of a derived dump class.</p>
+<p>Here is a brief description of methods you define in your new derived
+class.  See dump.h for details.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="22%" />
+<col width="78%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>write_header</td>
+<td>write the header section of a snapshot of atoms</td>
+</tr>
+<tr class="row-even"><td>count</td>
+<td>count the number of lines a processor will output</td>
+</tr>
+<tr class="row-odd"><td>pack</td>
+<td>pack a proc&#8217;s output data into a buffer</td>
+</tr>
+<tr class="row-even"><td>write_data</td>
+<td>write a proc&#8217;s data to a file</td>
+</tr>
+</tbody>
+</table>
+<p>See the <a class="reference internal" href="dump.html"><em>dump</em></a> command and its <em>custom</em> style for a list of
 keywords for atom information that can already be dumped by
 DumpCustom.  It includes options to dump per-atom info from Compute
 classes, so adding a new derived Compute class is one way to calculate
-new quantities to dump.
-</P>
-<P>Alternatively, you can add new keywords to the dump custom command.
-Search for the word "customize" in dump_custom.cpp to see the
-half-dozen or so locations where code will need to be added.
-</P>
-<HR>
-
-<A NAME = "mod_6"></A><H4>10.6 Fix styles 
-</H4>
-<P>In LAMMPS, a "fix" is any operation that is computed during
+new quantities to dump.</p>
+<p>Alternatively, you can add new keywords to the dump custom command.
+Search for the word &#8220;customize&#8221; in dump_custom.cpp to see the
+half-dozen or so locations where code will need to be added.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="fix-styles">
+<span id="mod-6"></span><h2>10.6. Fix styles<a class="headerlink" href="#fix-styles" title="Permalink to this headline">¶</a></h2>
+<p>In LAMMPS, a &#8220;fix&#8221; is any operation that is computed during
 timestepping that alters some property of the system.  Essentially
 everything that happens during a simulation besides force computation,
-neighbor list construction, and output, is a "fix".  This includes
+neighbor list construction, and output, is a &#8220;fix&#8221;.  This includes
 time integration (update of coordinates and velocities), force
 constraints or boundary conditions (SHAKE or walls), and diagnostics
 (compute a diffusion coefficient).  New styles can be created to add
-new options to LAMMPS.
-</P>
-<P>Fix_setforce.cpp is a simple example of setting forces on atoms to
+new options to LAMMPS.</p>
+<p>Fix_setforce.cpp is a simple example of setting forces on atoms to
 prescribed values.  There are dozens of fix options already in LAMMPS;
 choose one as a template that is similar to what you want to
-implement.
-</P>
-<P>Here is a brief description of methods you can define in your new
-derived class.  See fix.h for details.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD >setmask</TD><TD > determines when the fix is called during the timestep (required)</TD></TR>
-<TR><TD >init</TD><TD > initialization before a run (optional)</TD></TR>
-<TR><TD >setup_pre_exchange</TD><TD > called before atom exchange in setup (optional)</TD></TR>
-<TR><TD >setup_pre_force</TD><TD > called before force computation in setup (optional)</TD></TR>
-<TR><TD >setup</TD><TD > called immediately before the 1st timestep and after forces are computed (optional)</TD></TR>
-<TR><TD >min_setup_pre_force</TD><TD > like setup_pre_force, but for minimizations instead of MD runs (optional)</TD></TR>
-<TR><TD >min_setup</TD><TD > like setup, but for minimizations instead of MD runs (optional)</TD></TR>
-<TR><TD >initial_integrate</TD><TD > called at very beginning of each timestep (optional)</TD></TR>
-<TR><TD >pre_exchange</TD><TD > called before atom exchange on re-neighboring steps (optional)</TD></TR>
-<TR><TD >pre_neighbor</TD><TD > called before neighbor list build (optional)</TD></TR>
-<TR><TD >pre_force</TD><TD > called before pair & molecular forces are computed (optional)</TD></TR>
-<TR><TD >post_force</TD><TD > called after pair & molecular forces are computed and communicated (optional)</TD></TR>
-<TR><TD >final_integrate</TD><TD > called at end of each timestep (optional)</TD></TR>
-<TR><TD >end_of_step</TD><TD > called at very end of timestep (optional)</TD></TR>
-<TR><TD >write_restart</TD><TD > dumps fix info to restart file (optional)</TD></TR>
-<TR><TD >restart</TD><TD > uses info from restart file to re-initialize the fix (optional)</TD></TR>
-<TR><TD >grow_arrays</TD><TD > allocate memory for atom-based arrays used by fix (optional)</TD></TR>
-<TR><TD >copy_arrays</TD><TD > copy atom info when an atom migrates to a new processor (optional)</TD></TR>
-<TR><TD >pack_exchange</TD><TD > store atom's data in a buffer (optional)</TD></TR>
-<TR><TD >unpack_exchange</TD><TD > retrieve atom's data from a buffer (optional)</TD></TR>
-<TR><TD >pack_restart</TD><TD > store atom's data for writing to restart file (optional)</TD></TR>
-<TR><TD >unpack_restart</TD><TD > retrieve atom's data from a restart file buffer (optional)</TD></TR>
-<TR><TD >size_restart</TD><TD > size of atom's data (optional)</TD></TR>
-<TR><TD >maxsize_restart</TD><TD > max size of atom's data (optional)</TD></TR>
-<TR><TD >setup_pre_force_respa</TD><TD > same as setup_pre_force, but for rRESPA (optional)</TD></TR>
-<TR><TD >initial_integrate_respa</TD><TD > same as initial_integrate, but for rRESPA (optional)</TD></TR>
-<TR><TD >post_integrate_respa</TD><TD > called after the first half integration step is done in rRESPA (optional)</TD></TR>
-<TR><TD >pre_force_respa</TD><TD > same as pre_force, but for rRESPA (optional)</TD></TR>
-<TR><TD >post_force_respa</TD><TD > same as post_force, but for rRESPA (optional)</TD></TR>
-<TR><TD >final_integrate_respa</TD><TD > same as final_integrate, but for rRESPA (optional)</TD></TR>
-<TR><TD >min_pre_force</TD><TD > called after pair & molecular forces are computed in minimizer (optional)</TD></TR>
-<TR><TD >min_post_force</TD><TD > called after pair & molecular forces are computed and communicated in minmizer (optional)</TD></TR>
-<TR><TD >min_store</TD><TD > store extra data for linesearch based minimization on a LIFO stack (optional)</TD></TR>
-<TR><TD >min_pushstore</TD><TD > push the minimization LIFO stack one element down (optional)</TD></TR>
-<TR><TD >min_popstore</TD><TD > pop the minimization LIFO stack one element up (optional)</TD></TR>
-<TR><TD >min_clearstore</TD><TD > clear minimization LIFO stack (optional)</TD></TR>
-<TR><TD >min_step</TD><TD > reset or move forward on line search minimization (optional)</TD></TR>
-<TR><TD >min_dof</TD><TD > report number of degrees of freedom <I>added</I> by this fix in minimization (optional)</TD></TR>
-<TR><TD >max_alpha</TD><TD > report maximum allowed step size during linesearch minimization (optional)</TD></TR>
-<TR><TD >pack_comm</TD><TD > pack a buffer to communicate a per-atom quantity (optional)</TD></TR>
-<TR><TD >unpack_comm</TD><TD > unpack a buffer to communicate a per-atom quantity (optional)</TD></TR>
-<TR><TD >pack_reverse_comm</TD><TD > pack a buffer to reverse communicate a per-atom quantity (optional)</TD></TR>
-<TR><TD >unpack_reverse_comm</TD><TD > unpack a buffer to reverse communicate a per-atom quantity (optional)</TD></TR>
-<TR><TD >dof</TD><TD > report number of degrees of freedom <I>removed</I> by this fix during MD (optional)</TD></TR>
-<TR><TD >compute_scalar</TD><TD > return a global scalar property that the fix computes (optional)</TD></TR>
-<TR><TD >compute_vector</TD><TD > return a component of a vector property that the fix computes (optional)</TD></TR>
-<TR><TD >compute_array</TD><TD > return a component of an array property that the fix computes (optional)</TD></TR>
-<TR><TD >deform</TD><TD > called when the box size is changed (optional)</TD></TR>
-<TR><TD >reset_target</TD><TD > called when a change of the target temperature is requested during a run (optional)</TD></TR>
-<TR><TD >reset_dt</TD><TD > is called when a change of the time step is requested during a run (optional)</TD></TR>
-<TR><TD >modify_param</TD><TD > called when a fix_modify request is executed (optional)</TD></TR>
-<TR><TD >memory_usage</TD><TD > report memory used by fix (optional)</TD></TR>
-<TR><TD >thermo</TD><TD > compute quantities for thermodynamic output (optional) 
-</TD></TR></TABLE></DIV>
-
-<P>Typically, only a small fraction of these methods are defined for a
+implement.</p>
+<p>Here is a brief description of methods you can define in your new
+derived class.  See fix.h for details.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="22%" />
+<col width="78%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>setmask</td>
+<td>determines when the fix is called during the timestep (required)</td>
+</tr>
+<tr class="row-even"><td>init</td>
+<td>initialization before a run (optional)</td>
+</tr>
+<tr class="row-odd"><td>setup_pre_exchange</td>
+<td>called before atom exchange in setup (optional)</td>
+</tr>
+<tr class="row-even"><td>setup_pre_force</td>
+<td>called before force computation in setup (optional)</td>
+</tr>
+<tr class="row-odd"><td>setup</td>
+<td>called immediately before the 1st timestep and after forces are computed (optional)</td>
+</tr>
+<tr class="row-even"><td>min_setup_pre_force</td>
+<td>like setup_pre_force, but for minimizations instead of MD runs (optional)</td>
+</tr>
+<tr class="row-odd"><td>min_setup</td>
+<td>like setup, but for minimizations instead of MD runs (optional)</td>
+</tr>
+<tr class="row-even"><td>initial_integrate</td>
+<td>called at very beginning of each timestep (optional)</td>
+</tr>
+<tr class="row-odd"><td>pre_exchange</td>
+<td>called before atom exchange on re-neighboring steps (optional)</td>
+</tr>
+<tr class="row-even"><td>pre_neighbor</td>
+<td>called before neighbor list build (optional)</td>
+</tr>
+<tr class="row-odd"><td>pre_force</td>
+<td>called before pair &amp; molecular forces are computed (optional)</td>
+</tr>
+<tr class="row-even"><td>post_force</td>
+<td>called after pair &amp; molecular forces are computed and communicated (optional)</td>
+</tr>
+<tr class="row-odd"><td>final_integrate</td>
+<td>called at end of each timestep (optional)</td>
+</tr>
+<tr class="row-even"><td>end_of_step</td>
+<td>called at very end of timestep (optional)</td>
+</tr>
+<tr class="row-odd"><td>write_restart</td>
+<td>dumps fix info to restart file (optional)</td>
+</tr>
+<tr class="row-even"><td>restart</td>
+<td>uses info from restart file to re-initialize the fix (optional)</td>
+</tr>
+<tr class="row-odd"><td>grow_arrays</td>
+<td>allocate memory for atom-based arrays used by fix (optional)</td>
+</tr>
+<tr class="row-even"><td>copy_arrays</td>
+<td>copy atom info when an atom migrates to a new processor (optional)</td>
+</tr>
+<tr class="row-odd"><td>pack_exchange</td>
+<td>store atom&#8217;s data in a buffer (optional)</td>
+</tr>
+<tr class="row-even"><td>unpack_exchange</td>
+<td>retrieve atom&#8217;s data from a buffer (optional)</td>
+</tr>
+<tr class="row-odd"><td>pack_restart</td>
+<td>store atom&#8217;s data for writing to restart file (optional)</td>
+</tr>
+<tr class="row-even"><td>unpack_restart</td>
+<td>retrieve atom&#8217;s data from a restart file buffer (optional)</td>
+</tr>
+<tr class="row-odd"><td>size_restart</td>
+<td>size of atom&#8217;s data (optional)</td>
+</tr>
+<tr class="row-even"><td>maxsize_restart</td>
+<td>max size of atom&#8217;s data (optional)</td>
+</tr>
+<tr class="row-odd"><td>setup_pre_force_respa</td>
+<td>same as setup_pre_force, but for rRESPA (optional)</td>
+</tr>
+<tr class="row-even"><td>initial_integrate_respa</td>
+<td>same as initial_integrate, but for rRESPA (optional)</td>
+</tr>
+<tr class="row-odd"><td>post_integrate_respa</td>
+<td>called after the first half integration step is done in rRESPA (optional)</td>
+</tr>
+<tr class="row-even"><td>pre_force_respa</td>
+<td>same as pre_force, but for rRESPA (optional)</td>
+</tr>
+<tr class="row-odd"><td>post_force_respa</td>
+<td>same as post_force, but for rRESPA (optional)</td>
+</tr>
+<tr class="row-even"><td>final_integrate_respa</td>
+<td>same as final_integrate, but for rRESPA (optional)</td>
+</tr>
+<tr class="row-odd"><td>min_pre_force</td>
+<td>called after pair &amp; molecular forces are computed in minimizer (optional)</td>
+</tr>
+<tr class="row-even"><td>min_post_force</td>
+<td>called after pair &amp; molecular forces are computed and communicated in minmizer (optional)</td>
+</tr>
+<tr class="row-odd"><td>min_store</td>
+<td>store extra data for linesearch based minimization on a LIFO stack (optional)</td>
+</tr>
+<tr class="row-even"><td>min_pushstore</td>
+<td>push the minimization LIFO stack one element down (optional)</td>
+</tr>
+<tr class="row-odd"><td>min_popstore</td>
+<td>pop the minimization LIFO stack one element up (optional)</td>
+</tr>
+<tr class="row-even"><td>min_clearstore</td>
+<td>clear minimization LIFO stack (optional)</td>
+</tr>
+<tr class="row-odd"><td>min_step</td>
+<td>reset or move forward on line search minimization (optional)</td>
+</tr>
+<tr class="row-even"><td>min_dof</td>
+<td>report number of degrees of freedom <em>added</em> by this fix in minimization (optional)</td>
+</tr>
+<tr class="row-odd"><td>max_alpha</td>
+<td>report maximum allowed step size during linesearch minimization (optional)</td>
+</tr>
+<tr class="row-even"><td>pack_comm</td>
+<td>pack a buffer to communicate a per-atom quantity (optional)</td>
+</tr>
+<tr class="row-odd"><td>unpack_comm</td>
+<td>unpack a buffer to communicate a per-atom quantity (optional)</td>
+</tr>
+<tr class="row-even"><td>pack_reverse_comm</td>
+<td>pack a buffer to reverse communicate a per-atom quantity (optional)</td>
+</tr>
+<tr class="row-odd"><td>unpack_reverse_comm</td>
+<td>unpack a buffer to reverse communicate a per-atom quantity (optional)</td>
+</tr>
+<tr class="row-even"><td>dof</td>
+<td>report number of degrees of freedom <em>removed</em> by this fix during MD (optional)</td>
+</tr>
+<tr class="row-odd"><td>compute_scalar</td>
+<td>return a global scalar property that the fix computes (optional)</td>
+</tr>
+<tr class="row-even"><td>compute_vector</td>
+<td>return a component of a vector property that the fix computes (optional)</td>
+</tr>
+<tr class="row-odd"><td>compute_array</td>
+<td>return a component of an array property that the fix computes (optional)</td>
+</tr>
+<tr class="row-even"><td>deform</td>
+<td>called when the box size is changed (optional)</td>
+</tr>
+<tr class="row-odd"><td>reset_target</td>
+<td>called when a change of the target temperature is requested during a run (optional)</td>
+</tr>
+<tr class="row-even"><td>reset_dt</td>
+<td>is called when a change of the time step is requested during a run (optional)</td>
+</tr>
+<tr class="row-odd"><td>modify_param</td>
+<td>called when a fix_modify request is executed (optional)</td>
+</tr>
+<tr class="row-even"><td>memory_usage</td>
+<td>report memory used by fix (optional)</td>
+</tr>
+<tr class="row-odd"><td>thermo</td>
+<td>compute quantities for thermodynamic output (optional)</td>
+</tr>
+</tbody>
+</table>
+<p>Typically, only a small fraction of these methods are defined for a
 particular fix.  Setmask is mandatory, as it determines when the fix
 will be invoked during the timestep.  Fixes that perform time
-integration (<I>nve</I>, <I>nvt</I>, <I>npt</I>) implement initial_integrate() and
+integration (<em>nve</em>, <em>nvt</em>, <em>npt</em>) implement initial_integrate() and
 final_integrate() to perform velocity Verlet updates.  Fixes that
-constrain forces implement post_force().
-</P>
-<P>Fixes that perform diagnostics typically implement end_of_step().  For
+constrain forces implement post_force().</p>
+<p>Fixes that perform diagnostics typically implement end_of_step().  For
 an end_of_step fix, one of your fix arguments must be the variable
-"nevery" which is used to determine when to call the fix and you must
+&#8220;nevery&#8221; which is used to determine when to call the fix and you must
 set this variable in the constructor of your fix.  By convention, this
-is the first argument the fix defines (after the ID, group-ID, style).
-</P>
-<P>If the fix needs to store information for each atom that persists from
+is the first argument the fix defines (after the ID, group-ID, style).</p>
+<p>If the fix needs to store information for each atom that persists from
 timestep to timestep, it can manage that memory and migrate the info
 with the atoms as they move from processors to processor by
 implementing the grow_arrays, copy_arrays, pack_exchange, and
 unpack_exchange methods.  Similarly, the pack_restart and
 unpack_restart methods can be implemented to store information about
 the fix in restart files.  If you wish an integrator or force
-constraint fix to work with rRESPA (see the <A HREF = "run_style.html">run_style</A>
+constraint fix to work with rRESPA (see the <a class="reference internal" href="run_style.html"><em>run_style</em></a>
 command), the initial_integrate, post_force_integrate, and
 final_integrate_respa methods can be implemented.  The thermo method
 enables a fix to contribute values to thermodynamic output, as printed
-quantities and/or to be summed to the potential energy of the system.
-</P>
-<HR>
-
-<A NAME = "mod_7"></A><H4>10.7 Input script commands 
-</H4>
-<P>New commands can be added to LAMMPS input scripts by adding new
-classes that have a "command" method.  For example, the create_atoms,
+quantities and/or to be summed to the potential energy of the system.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="input-script-commands">
+<span id="mod-7"></span><h2>10.7. Input script commands<a class="headerlink" href="#input-script-commands" title="Permalink to this headline">¶</a></h2>
+<p>New commands can be added to LAMMPS input scripts by adding new
+classes that have a &#8220;command&#8221; method.  For example, the create_atoms,
 read_data, velocity, and run commands are all implemented in this
 fashion.  When such a command is encountered in the LAMMPS input
 script, LAMMPS simply creates a class with the corresponding name,
-invokes the "command" method of the class, and passes it the arguments
+invokes the &#8220;command&#8221; method of the class, and passes it the arguments
 from the input script.  The command method can perform whatever
-operations it wishes on LAMMPS data structures.
-</P>
-<P>The single method your new class must define is as follows:
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD >command</TD><TD > operations performed by the new command 
-</TD></TR></TABLE></DIV>
-
-<P>Of course, the new class can define other methods and variables as
-needed.
-</P>
-<HR>
-
-<A NAME = "mod_8"></A><H4>10.8 Kspace computations 
-</H4>
-<P>Classes that compute long-range Coulombic interactions via K-space
+operations it wishes on LAMMPS data structures.</p>
+<p>The single method your new class must define is as follows:</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="18%" />
+<col width="82%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>command</td>
+<td>operations performed by the new command</td>
+</tr>
+</tbody>
+</table>
+<p>Of course, the new class can define other methods and variables as
+needed.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="kspace-computations">
+<span id="mod-8"></span><h2>10.8. Kspace computations<a class="headerlink" href="#kspace-computations" title="Permalink to this headline">¶</a></h2>
+<p>Classes that compute long-range Coulombic interactions via K-space
 representations (Ewald, PPPM) are derived from the KSpace class.  New
-styles can be created to add new K-space options to LAMMPS.
-</P>
-<P>Ewald.cpp is an example of computing K-space interactions.
-</P>
-<P>Here is a brief description of methods you define in your new derived
-class.  See kspace.h for details.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD >init</TD><TD > initialize the calculation before a run</TD></TR>
-<TR><TD >setup</TD><TD > computation before the 1st timestep of a run</TD></TR>
-<TR><TD >compute</TD><TD > every-timestep computation</TD></TR>
-<TR><TD >memory_usage</TD><TD > tally of memory usage 
-</TD></TR></TABLE></DIV>
-
-<HR>
-
-<A NAME = "mod_9"></A><H4>10.9 Minimization styles 
-</H4>
-<P>Classes that perform energy minimization derived from the Min class.
+styles can be created to add new K-space options to LAMMPS.</p>
+<p>Ewald.cpp is an example of computing K-space interactions.</p>
+<p>Here is a brief description of methods you define in your new derived
+class.  See kspace.h for details.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="23%" />
+<col width="77%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>init</td>
+<td>initialize the calculation before a run</td>
+</tr>
+<tr class="row-even"><td>setup</td>
+<td>computation before the 1st timestep of a run</td>
+</tr>
+<tr class="row-odd"><td>compute</td>
+<td>every-timestep computation</td>
+</tr>
+<tr class="row-even"><td>memory_usage</td>
+<td>tally of memory usage</td>
+</tr>
+</tbody>
+</table>
+<hr class="docutils" />
+</div>
+<div class="section" id="minimization-styles">
+<span id="mod-9"></span><h2>10.9. Minimization styles<a class="headerlink" href="#minimization-styles" title="Permalink to this headline">¶</a></h2>
+<p>Classes that perform energy minimization derived from the Min class.
 New styles can be created to add new minimization algorithms to
-LAMMPS.
-</P>
-<P>Min_cg.cpp is an example of conjugate gradient minimization.
-</P>
-<P>Here is a brief description of methods you define in your new derived
-class.  See min.h for details.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD >init</TD><TD > initialize the minimization before a run</TD></TR>
-<TR><TD >run</TD><TD > perform the minimization</TD></TR>
-<TR><TD >memory_usage</TD><TD > tally of memory usage 
-</TD></TR></TABLE></DIV>
-
-<HR>
-
-<A NAME = "mod_10"></A><H4>10.10 Pairwise potentials 
-</H4>
-<P>Classes that compute pairwise interactions are derived from the Pair
+LAMMPS.</p>
+<p>Min_cg.cpp is an example of conjugate gradient minimization.</p>
+<p>Here is a brief description of methods you define in your new derived
+class.  See min.h for details.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="25%" />
+<col width="75%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>init</td>
+<td>initialize the minimization before a run</td>
+</tr>
+<tr class="row-even"><td>run</td>
+<td>perform the minimization</td>
+</tr>
+<tr class="row-odd"><td>memory_usage</td>
+<td>tally of memory usage</td>
+</tr>
+</tbody>
+</table>
+<hr class="docutils" />
+</div>
+<div class="section" id="pairwise-potentials">
+<span id="mod-10"></span><h2>10.10. Pairwise potentials<a class="headerlink" href="#pairwise-potentials" title="Permalink to this headline">¶</a></h2>
+<p>Classes that compute pairwise interactions are derived from the Pair
 class.  In LAMMPS, pairwise calculation include manybody potentials
 such as EAM or Tersoff where particles interact without a static bond
 topology.  New styles can be created to add new pair potentials to
-LAMMPS.
-</P>
-<P>Pair_lj_cut.cpp is a simple example of a Pair class, though it
-includes some optional methods to enable its use with rRESPA.
-</P>
-<P>Here is a brief description of the class methods in pair.h:
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD >compute</TD><TD > workhorse routine that computes pairwise interactions</TD></TR>
-<TR><TD >settings</TD><TD > reads the input script line with arguments you define</TD></TR>
-<TR><TD >coeff</TD><TD > set coefficients for one i,j type pair</TD></TR>
-<TR><TD >init_one</TD><TD > perform initialization for one i,j type pair</TD></TR>
-<TR><TD >init_style</TD><TD > initialization specific to this pair style</TD></TR>
-<TR><TD >write & read_restart</TD><TD > write/read i,j pair coeffs to restart files</TD></TR>
-<TR><TD >write & read_restart_settings</TD><TD > write/read global settings to restart files</TD></TR>
-<TR><TD >single</TD><TD > force and energy of a single pairwise interaction between 2 atoms</TD></TR>
-<TR><TD >compute_inner/middle/outer</TD><TD > versions of compute used by rRESPA 
-</TD></TR></TABLE></DIV>
-
-<P>The inner/middle/outer routines are optional.
-</P>
-<HR>
-
-<A NAME = "mod_11"></A><H4>10.11 Region styles 
-</H4>
-<P>Classes that define geometric regions are derived from the Region
+LAMMPS.</p>
+<p>Pair_lj_cut.cpp is a simple example of a Pair class, though it
+includes some optional methods to enable its use with rRESPA.</p>
+<p>Here is a brief description of the class methods in pair.h:</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="32%" />
+<col width="68%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>compute</td>
+<td>workhorse routine that computes pairwise interactions</td>
+</tr>
+<tr class="row-even"><td>settings</td>
+<td>reads the input script line with arguments you define</td>
+</tr>
+<tr class="row-odd"><td>coeff</td>
+<td>set coefficients for one i,j type pair</td>
+</tr>
+<tr class="row-even"><td>init_one</td>
+<td>perform initialization for one i,j type pair</td>
+</tr>
+<tr class="row-odd"><td>init_style</td>
+<td>initialization specific to this pair style</td>
+</tr>
+<tr class="row-even"><td>write &amp; read_restart</td>
+<td>write/read i,j pair coeffs to restart files</td>
+</tr>
+<tr class="row-odd"><td>write &amp; read_restart_settings</td>
+<td>write/read global settings to restart files</td>
+</tr>
+<tr class="row-even"><td>single</td>
+<td>force and energy of a single pairwise interaction between 2 atoms</td>
+</tr>
+<tr class="row-odd"><td>compute_inner/middle/outer</td>
+<td>versions of compute used by rRESPA</td>
+</tr>
+</tbody>
+</table>
+<p>The inner/middle/outer routines are optional.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="region-styles">
+<span id="mod-11"></span><h2>10.11. Region styles<a class="headerlink" href="#region-styles" title="Permalink to this headline">¶</a></h2>
+<p>Classes that define geometric regions are derived from the Region
 class.  Regions are used elsewhere in LAMMPS to group atoms, delete
 atoms to create a void, insert atoms in a specified region, etc.  New
-styles can be created to add new region shapes to LAMMPS.
-</P>
-<P>Region_sphere.cpp is an example of a spherical region.
-</P>
-<P>Here is a brief description of methods you define in your new derived
-class.  See region.h for details.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD >match</TD><TD > determine whether a point is in the region 
-</TD></TR></TABLE></DIV>
-
-<HR>
-
-<A NAME = "mod_12"></A><H4>10.11 Body styles 
-</H4>
-<P>Classes that define body particles are derived from the Body class.
+styles can be created to add new region shapes to LAMMPS.</p>
+<p>Region_sphere.cpp is an example of a spherical region.</p>
+<p>Here is a brief description of methods you define in your new derived
+class.  See region.h for details.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="14%" />
+<col width="86%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>match</td>
+<td>determine whether a point is in the region</td>
+</tr>
+</tbody>
+</table>
+<hr class="docutils" />
+</div>
+<div class="section" id="body-styles">
+<span id="mod-12"></span><h2>10.12. Body styles<a class="headerlink" href="#body-styles" title="Permalink to this headline">¶</a></h2>
+<p>Classes that define body particles are derived from the Body class.
 Body particles can represent complex entities, such as surface meshes
 of discrete points, collections of sub-particles, deformable objects,
-etc.
-</P>
-<P>See <A HREF = "Section_howto.html#howto_14">Section_howto 14</A> of the manual for
-an overview of using body particles and the <A HREF = "body.html">body</A> doc page
+etc.</p>
+<p>See <a class="reference internal" href="Section_howto.html#howto-14"><span>Section_howto 14</span></a> of the manual for
+an overview of using body particles and the <a class="reference internal" href="body.html"><em>body</em></a> doc page
 for details on the various body styles LAMMPS supports.  New styles
-can be created to add new kinds of body particles to LAMMPS.
-</P>
-<P>Body_nparticle.cpp is an example of a body particle that is treated as
-a rigid body containing N sub-particles.
-</P>
-<P>Here is a brief description of methods you define in your new derived
-class.  See body.h for details.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD >data_body</TD><TD > process a line from the Bodies section of a data file</TD></TR>
-<TR><TD >noutrow</TD><TD > number of sub-particles output is generated for</TD></TR>
-<TR><TD >noutcol</TD><TD > number of values per-sub-particle output is generated for</TD></TR>
-<TR><TD >output</TD><TD > output values for the Mth sub-particle</TD></TR>
-<TR><TD >pack_comm_body</TD><TD > body attributes to communicate every timestep</TD></TR>
-<TR><TD >unpack_comm_body</TD><TD > unpacking of those attributes</TD></TR>
-<TR><TD >pack_border_body</TD><TD > body attributes to communicate when reneighboring is done</TD></TR>
-<TR><TD >unpack_border_body</TD><TD > unpacking of those attributes 
-</TD></TR></TABLE></DIV>
-
-<HR>
-
-<A NAME = "mod_13"></A><H4>10.13 Thermodynamic output options 
-</H4>
-<P>There is one class that computes and prints thermodynamic information
-to the screen and log file; see the file thermo.cpp.
-</P>
-<P>There are two styles defined in thermo.cpp: "one" and "multi".  There
-is also a flexible "custom" style which allows the user to explicitly
+can be created to add new kinds of body particles to LAMMPS.</p>
+<p>Body_nparticle.cpp is an example of a body particle that is treated as
+a rigid body containing N sub-particles.</p>
+<p>Here is a brief description of methods you define in your new derived
+class.  See body.h for details.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="25%" />
+<col width="75%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>data_body</td>
+<td>process a line from the Bodies section of a data file</td>
+</tr>
+<tr class="row-even"><td>noutrow</td>
+<td>number of sub-particles output is generated for</td>
+</tr>
+<tr class="row-odd"><td>noutcol</td>
+<td>number of values per-sub-particle output is generated for</td>
+</tr>
+<tr class="row-even"><td>output</td>
+<td>output values for the Mth sub-particle</td>
+</tr>
+<tr class="row-odd"><td>pack_comm_body</td>
+<td>body attributes to communicate every timestep</td>
+</tr>
+<tr class="row-even"><td>unpack_comm_body</td>
+<td>unpacking of those attributes</td>
+</tr>
+<tr class="row-odd"><td>pack_border_body</td>
+<td>body attributes to communicate when reneighboring is done</td>
+</tr>
+<tr class="row-even"><td>unpack_border_body</td>
+<td>unpacking of those attributes</td>
+</tr>
+</tbody>
+</table>
+<hr class="docutils" />
+</div>
+<div class="section" id="thermodynamic-output-options">
+<span id="mod-13"></span><h2>10.13. Thermodynamic output options<a class="headerlink" href="#thermodynamic-output-options" title="Permalink to this headline">¶</a></h2>
+<p>There is one class that computes and prints thermodynamic information
+to the screen and log file; see the file thermo.cpp.</p>
+<p>There are two styles defined in thermo.cpp: &#8220;one&#8221; and &#8220;multi&#8221;.  There
+is also a flexible &#8220;custom&#8221; style which allows the user to explicitly
 list keywords for quantities to print when thermodynamic info is
-output.  See the <A HREF = "thermo_style.html">thermo_style</A> command for a list
-of defined quantities.
-</P>
-<P>The thermo styles (one, multi, etc) are simply lists of keywords.
+output.  See the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command for a list
+of defined quantities.</p>
+<p>The thermo styles (one, multi, etc) are simply lists of keywords.
 Adding a new style thus only requires defining a new list of keywords.
-Search for the word "customize" with references to "thermo style" in
-thermo.cpp to see the two locations where code will need to be added.
-</P>
-<P>New keywords can also be added to thermo.cpp to compute new quantities
-for output.  Search for the word "customize" with references to
-"keyword" in thermo.cpp to see the several locations where code will
-need to be added.
-</P>
-<P>Note that the <A HREF = "thermo.html">thermo_style custom</A> command already allows
-for thermo output of quantities calculated by <A HREF = "fix.html">fixes</A>,
-<A HREF = "compute.html">computes</A>, and <A HREF = "variable.html">variables</A>.  Thus, it may
+Search for the word &#8220;customize&#8221; with references to &#8220;thermo style&#8221; in
+thermo.cpp to see the two locations where code will need to be added.</p>
+<p>New keywords can also be added to thermo.cpp to compute new quantities
+for output.  Search for the word &#8220;customize&#8221; with references to
+&#8220;keyword&#8221; in thermo.cpp to see the several locations where code will
+need to be added.</p>
+<p>Note that the <a class="reference internal" href="thermo.html"><em>thermo_style custom</em></a> command already allows
+for thermo output of quantities calculated by <a class="reference internal" href="fix.html"><em>fixes</em></a>,
+<a class="reference internal" href="compute.html"><em>computes</em></a>, and <a class="reference internal" href="variable.html"><em>variables</em></a>.  Thus, it may
 be simpler to compute what you wish via one of those constructs, than
-by adding a new keyword to the thermo command.
-</P>
-<HR>
-
-<A NAME = "mod_14"></A><H4>10.14 Variable options 
-</H4>
-<P>There is one class that computes and stores <A HREF = "variable.html">variable</A>
+by adding a new keyword to the thermo command.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="variable-options">
+<span id="mod-14"></span><h2>10.14. Variable options<a class="headerlink" href="#variable-options" title="Permalink to this headline">¶</a></h2>
+<p>There is one class that computes and stores <a class="reference internal" href="variable.html"><em>variable</em></a>
 information in LAMMPS; see the file variable.cpp.  The value
 associated with a variable can be periodically printed to the screen
-via the <A HREF = "print.html">print</A>, <A HREF = "fix_print.html">fix print</A>, or
-<A HREF = "thermo_style.html">thermo_style custom</A> commands.  Variables of style
-"equal" can compute complex equations that involve the following types
-of arguments:
-</P>
-<PRE>thermo keywords = ke, vol, atoms, ...
+via the <a class="reference internal" href="print.html"><em>print</em></a>, <a class="reference internal" href="fix_print.html"><em>fix print</em></a>, or
+<a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> commands.  Variables of style
+&#8220;equal&#8221; can compute complex equations that involve the following types
+of arguments:</p>
+<div class="highlight-python"><div class="highlight"><pre>thermo keywords = ke, vol, atoms, ...
 other variables = v_a, v_myvar, ...
 math functions = div(x,y), mult(x,y), add(x,y), ...
 group functions = mass(group), xcm(group,x), ...
 atom values = x[123], y[3], vx[34], ...
-compute values = c_mytemp[0], c_thermo_press[3], ... 
-</PRE>
-<P>Adding keywords for the <A HREF = "thermo_style.html">thermo_style custom</A> command
+compute values = c_mytemp[0], c_thermo_press[3], ...
+</pre></div>
+</div>
+<p>Adding keywords for the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command
 (which can then be accessed by variables) was discussed
-<A HREF = "Section_modify.html#thermo">here</A> on this page.
-</P>
-<P>Adding a new math function of one or two arguments can be done by
+<a class="reference internal" href="Section_howto.html#thermo"><span>here</span></a> on this page.</p>
+<p>Adding a new math function of one or two arguments can be done by
 editing one section of the Variable::evaulate() method.  Search for
-the word "customize" to find the appropriate location.
-</P>
-<P>Adding a new group function can be done by editing one section of the
-Variable::evaulate() method.  Search for the word "customize" to find
+the word &#8220;customize&#8221; to find the appropriate location.</p>
+<p>Adding a new group function can be done by editing one section of the
+Variable::evaulate() method.  Search for the word &#8220;customize&#8221; to find
 the appropriate location.  You may need to add a new method to the
-Group class as well (see the group.cpp file).
-</P>
-<P>Accessing a new atom-based vector can be done by editing one section
-of the Variable::evaulate() method.  Search for the word "customize"
-to find the appropriate location.
-</P>
-<P>Adding new <A HREF = "compute.html">compute styles</A> (whose calculated values can
+Group class as well (see the group.cpp file).</p>
+<p>Accessing a new atom-based vector can be done by editing one section
+of the Variable::evaulate() method.  Search for the word &#8220;customize&#8221;
+to find the appropriate location.</p>
+<p>Adding new <a class="reference internal" href="compute.html"><em>compute styles</em></a> (whose calculated values can
 then be accessed by variables) was discussed
-<A HREF = "Section_modify.html#compute">here</A> on this page.
-</P>
-<HR>
-
-<HR>
-
-<A NAME = "mod_15"></A><H4>10.15 Submitting new features for inclusion in LAMMPS 
-</H4>
-<P>We encourage users to submit new features to <A HREF = "http://lammps.sandia.gov/authors.html">the
-developers</A> that they add to
+<a class="reference internal" href="Section_howto.html#compute"><span>here</span></a> on this page.</p>
+</div>
+<div class="section" id="submitting-new-features-for-inclusion-in-lammps">
+<span id="mod-15"></span><h2>10.15. Submitting new features for inclusion in LAMMPS<a class="headerlink" href="#submitting-new-features-for-inclusion-in-lammps" title="Permalink to this headline">¶</a></h2>
+<p>We encourage users to submit new features to <a class="reference external" href="http://lammps.sandia.gov/authors.html">the developers</a> that they add to
 LAMMPS, especially if you think they will be of interest to other
 users.  If they are broadly useful we may add them as core files to
-LAMMPS or as part of a <A HREF = "Section_start.html#start_3">standard package</A>.
+LAMMPS or as part of a <a class="reference internal" href="Section_start.html#start-3"><span>standard package</span></a>.
 Else we will add them as a user-contributed file or package.  Examples
 of user packages are in src sub-directories that start with USER.  The
 USER-MISC package is simply a collection of (mostly) unrelated single
 files, which is the simplest way to have your contribution quickly
 added to the LAMMPS distribution.  You can see a list of the both
-standard and user packages by typing "make package" in the LAMMPS src
-directory.
-</P>
-<P>Note that by providing us the files to release, you are agreeing to
+standard and user packages by typing &#8220;make package&#8221; in the LAMMPS src
+directory.</p>
+<p>Note that by providing us the files to release, you are agreeing to
 make them open-source, i.e. we can release them under the terms of the
-GPL, used as a license for the rest of LAMMPS.  See <A HREF = "Section_intro.html#intro_4">Section
-1.4</A> for details.
-</P>
-<P>With user packages and files, all we are really providing (aside from
+GPL, used as a license for the rest of LAMMPS.  See <a class="reference internal" href="Section_intro.html#intro-4"><span>Section 1.4</span></a> for details.</p>
+<p>With user packages and files, all we are really providing (aside from
 the fame and fortune that accompanies having your name in the source
-code and on the <A HREF = "http://lammps.sandia.gov/authors.html">Authors page</A>
-of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW site</A>), is a means for you to distribute your
+code and on the <a class="reference external" href="http://lammps.sandia.gov/authors.html">Authors page</a>
+of the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW site</a>), is a means for you to distribute your
 work to the LAMMPS user community, and a mechanism for others to
 easily try out your new feature.  This may help you find bugs or make
-contact with new collaborators.  Note that you're also implicitly
+contact with new collaborators.  Note that you&#8217;re also implicitly
 agreeing to support your code which means answer questions, fix bugs,
 and maintain it if LAMMPS changes in some way that breaks it (an
-unusual event).
-</P>
-<P>NOTE: If you prefer to actively develop and support your add-on
+unusual event).</p>
+<div class="admonition note">
+<p class="first admonition-title">Note</p>
+<p class="last">If you prefer to actively develop and support your add-on
 feature yourself, then you may wish to make it available for download
 from your own website, as a user package that LAMMPS users can add to
-their copy of LAMMPS.  See the <A HREF = "http://lammps.sandia.gov/offsite.html">Offsite LAMMPS packages and
-tools</A> page of the LAMMPS web
+their copy of LAMMPS.  See the <a class="reference external" href="http://lammps.sandia.gov/offsite.html">Offsite LAMMPS packages and tools</a> page of the LAMMPS web
 site for examples of groups that do this.  We are happy to advertise
 your package and web site from that page.  Simply email the
-<A HREF = "http://lammps.sandia.gov/authors.html">developers</A> with info about
-your package and we will post it there.
-</P>
-<P>The previous sections of this doc page describe how to add new "style"
+<a class="reference external" href="http://lammps.sandia.gov/authors.html">developers</a> with info about
+your package and we will post it there.</p>
+</div>
+<p>The previous sections of this doc page describe how to add new &#8220;style&#8221;
 files of various kinds to LAMMPS.  Packages are simply collections of
 one or more new class files which are invoked as a new style within a
 LAMMPS input script.  If designed correctly, these additions typically
 do not require changes to the main core of LAMMPS; they are simply
 add-on files.  If you think your new feature requires non-trivial
-changes in core LAMMPS files, you'll need to <A HREF = "http://lammps.sandia.gov/authors.html">communicate with the
-developers</A>, since we may or may
+changes in core LAMMPS files, you&#8217;ll need to <a class="reference external" href="http://lammps.sandia.gov/authors.html">communicate with the developers</a>, since we may or may
 not want to make those changes.  An example of a trivial change is
-making a parent-class method "virtual" when you derive a new child
-class from it.
-</P>
-<P>Here are the steps you need to follow to submit a single file or user
+making a parent-class method &#8220;virtual&#8221; when you derive a new child
+class from it.</p>
+<p>Here are the steps you need to follow to submit a single file or user
 package for our consideration.  Following these steps will save both
 you and us time.  See existing files in packages in the src dir for
-examples.
-</P>
-<UL><LI>All source files you provide must compile with the most current
-version of LAMMPS. 
-
-<LI>If you want your file(s) to be added to main LAMMPS or one of its
+examples.</p>
+<ul class="simple">
+<li>All source files you provide must compile with the most current
+version of LAMMPS.</li>
+<li>If you want your file(s) to be added to main LAMMPS or one of its
 standard packages, then it needs to be written in a style compatible
 with other LAMMPS source files.  This is so the developers can
 understand it and hopefully maintain it.  This basically means that
 the code accesses data structures, performs its operations, and is
 formatted similar to other LAMMPS source files, including the use of
-the error class for error and warning messages. 
-
-<LI>If you want your contribution to be added as a user-contributed
-feature, and it's a single file (actually a *.cpp and *.h file) it can
+the error class for error and warning messages.</li>
+<li>If you want your contribution to be added as a user-contributed
+feature, and it&#8217;s a single file (actually a <a href="#id8"><span class="problematic" id="id9">*</span></a>.cpp and <a href="#id10"><span class="problematic" id="id11">*</span></a>.h file) it can
 rapidly be added to the USER-MISC directory.  Send us the one-line
 entry to add to the USER-MISC/README file in that dir, along with the
 2 source files.  You can do this multiple times if you wish to
-contribute several individual features.  
-
-<LI>If you want your contribution to be added as a user-contribution and
+contribute several individual features.</li>
+<li>If you want your contribution to be added as a user-contribution and
 it is several related featues, it is probably best to make it a user
 package directory with a name like USER-FOO.  In addition to your new
 files, the directory should contain a README text file.  The README
@@ -719,9 +1113,8 @@ other LAMMPS style files also being installed (e.g. because your file
 is a derived class from the other LAMMPS class), then an Install.sh
 file is also needed to check for those dependencies.  See other README
 and Install.sh files in other USER directories as examples.  Send us a
-tarball of this USER-FOO directory. 
-
-<LI>Your new source files need to have the LAMMPS copyright, GPL notice,
+tarball of this USER-FOO directory.</li>
+<li>Your new source files need to have the LAMMPS copyright, GPL notice,
 and your name and email address at the top, like other
 user-contributed LAMMPS source files.  They need to create a class
 that is inside the LAMMPS namespace.  If the file is for one of the
@@ -729,37 +1122,33 @@ USER packages, including USER-MISC, then we are not as picky about the
 coding style (see above).  I.e. the files do not need to be in the
 same stylistic format and syntax as other LAMMPS files, though that
 would be nice for developers as well as users who try to read your
-code. 
-
-<LI>You must also create a documentation file for each new command or
+code.</li>
+<li>You must also create a documentation file for each new command or
 style you are adding to LAMMPS.  This will be one file for a
 single-file feature.  For a package, it might be several files.  These
 are simple text files which we auto-convert to HTML.  Thus they must
-be in the same format as other *.txt files in the lammps/doc directory
+be in the same format as other <em>.txt files in the lammps/doc directory
 for similar commands and styles; use one or more of them as a starting
 point.  As appropriate, the text files can include links to equations
-(see doc/Eqs/*.tex for examples, we auto-create the associated JPG
+(see doc/Eqs/</em>.tex for examples, we auto-create the associated JPG
 files), or figures (see doc/JPG for examples), or even additional PDF
 files with further details (see doc/PDF for examples).  The doc page
 should also include literature citations as appropriate; see the
 bottom of doc/fix_nh.txt for examples and the earlier part of the same
-file for how to format the cite itself.  The "Restrictions" section of
+file for how to format the cite itself.  The &#8220;Restrictions&#8221; section of
 the doc page should indicate that your command is only available if
 LAMMPS is built with the appropriate USER-MISC or USER-FOO package.
 See other user package doc files for examples of how to do this.  The
-txt2html tool we use to convert to HTML can be downloaded from <A HREF = "http://www.sandia.gov/~sjplimp/download.html">this
-site</A>, so you can perform
-the HTML conversion yourself to proofread your doc page. 
-
-<LI>For a new package (or even a single command) you can include one or
+txt2html tool we use to convert to HTML can be downloaded from <a class="reference external" href="http://www.sandia.gov/~sjplimp/download.html">this site</a>, so you can perform
+the HTML conversion yourself to proofread your doc page.</li>
+<li>For a new package (or even a single command) you can include one or
 more example scripts.  These should run in no more than 1 minute, even
 on a single processor, and not require large data files as input.  See
 directories under examples/USER for examples of input scripts other
-users provided for their packages. 
-
-<LI>If there is a paper of yours describing your feature (either the
+users provided for their packages.</li>
+<li>If there is a paper of yours describing your feature (either the
 algorithm/science behind the feature itself, or its initial usage, or
-its implementation in LAMMPS), you can add the citation to the *.cpp
+its implementation in LAMMPS), you can add the citation to the <a href="#id12"><span class="problematic" id="id13">*</span></a>.cpp
 source file.  See src/USER-EFF/atom_vec_electron.cpp for an example.
 A LaTeX citation is stored in a variable at the top of the file and a
 single line of code that references the variable is added to the
@@ -770,20 +1159,86 @@ should only use this for a paper you or your group authored.
 E.g. adding a cite in the code for a paper by Nose and Hoover if you
 write a fix that implements their integrator is not the intended
 usage.  That kind of citation should just be in the doc page you
-provide. 
-</UL>
-<P>Finally, as a general rule-of-thumb, the more clear and
+provide.</li>
+</ul>
+<p>Finally, as a general rule-of-thumb, the more clear and
 self-explanatory you make your doc and README files, and the easier
 you make it for people to get started, e.g. by providing example
 scripts, the more likely it is that users will try out your new
-feature.
-</P>
-<HR>
+feature.</p>
+<p id="foo"><strong>(Foo)</strong> Foo, Morefoo, and Maxfoo, J of Classic Potentials, 75, 345 (1997).</p>
+</div>
+</div>
 
-<HR>
 
-<A NAME = "Foo"></A>
+           </div>
+          </div>
+          <footer>
+  
+    <div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
+      
+        <a href="Section_python.html" class="btn btn-neutral float-right" title="11. Python interface to LAMMPS" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
+      
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-<P><B>(Foo)</B> Foo, Morefoo, and Maxfoo, J of Classic Potentials, 75, 345 (1997).
-</P>
-</HTML>
+  <hr/>
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\ No newline at end of file
diff --git a/doc/Section_packages.html b/doc/Section_packages.html
index 4b9bd92756..98a805ea2e 100644
--- a/doc/Section_packages.html
+++ b/doc/Section_packages.html
@@ -1,269 +1,942 @@
-<HTML>
-<CENTER><A HREF = "Section_commands.html">Previous Section</A> - <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> -
-<A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> - <A HREF = "Section_accelerate.html">Next
-Section</A> 
-</CENTER>
 
 
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+        
+          
+          
+              <ul class="current">
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1 current"><a class="current reference internal" href="">4. Packages</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="#standard-packages">4.1. Standard packages</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#user-packages">4.2. User packages</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#user-atc-package">4.3. USER-ATC package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#user-awpmd-package">4.4. USER-AWPMD package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#user-cg-cmm-package">4.5. USER-CG-CMM package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#user-colvars-package">4.6. USER-COLVARS package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#user-cuda-package">4.7. USER-CUDA package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#user-diffraction-package">4.8. USER-DIFFRACTION package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#user-drude-package">4.9. USER-DRUDE package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#user-eff-package">4.10. USER-EFF package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#user-fep-package">4.11. USER-FEP package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#user-intel-package">4.12. USER-INTEL package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#user-lb-package">4.13. USER-LB package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#user-misc-package">4.14. USER-MISC package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#user-molfile-package">4.15. USER-MOLFILE package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#user-omp-package">4.16. USER-OMP package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#user-phonon-package">4.17. USER-PHONON package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#user-qmmm-package">4.18. USER-QMMM package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#user-qtb-package">4.19. USER-QTB package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#user-reaxc-package">4.20. USER-REAXC package</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#user-sph-package">4.21. USER-SPH package</a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
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-
-
-<HR>
-
-<H3>4. Packages 
-</H3>
-<P>This section gives a quick overview of the add-on packages that extend
-LAMMPS functionality.
-</P>
-4.1 <A HREF = "#pkg_1">Standard packages</A><BR>
-4.2 <A HREF = "#pkg_2">User packages</A> <BR>
-
-<P>LAMMPS includes many optional packages, which are groups of files that
+      
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+      
+    </div>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="packages">
+<h1>4. Packages<a class="headerlink" href="#packages" title="Permalink to this headline">¶</a></h1>
+<p>This section gives a quick overview of the add-on packages that extend
+LAMMPS functionality.</p>
+<div class="line-block">
+<div class="line">4.1 <a class="reference internal" href="#pkg-1"><span>Standard packages</span></a></div>
+<div class="line">4.2 <a class="reference internal" href="#pkg-2"><span>User packages</span></a></div>
+<div class="line"><br /></div>
+</div>
+<p>LAMMPS includes many optional packages, which are groups of files that
 enable a specific set of features.  For example, force fields for
 molecular systems or granular systems are in packages.  You can see
-the list of all packages by typing "make package" from within the src
-directory of the LAMMPS distribution.
-</P>
-<P>See <A HREF = "Section_start.html#start_3">Section_start 3</A> of the manual for
+the list of all packages by typing &#8220;make package&#8221; from within the src
+directory of the LAMMPS distribution.</p>
+<p>See <a class="reference internal" href="Section_start.html#start-3"><span>Section_start 3</span></a> of the manual for
 details on how to include/exclude specific packages as part of the
 LAMMPS build process, and for more details about the differences
-between standard packages and user packages in LAMMPS.
-</P>
-<P>Below, the packages currently availabe in LAMMPS are listed.  For
+between standard packages and user packages in LAMMPS.</p>
+<p>Below, the packages currently availabe in LAMMPS are listed.  For
 standard packages, just a one-line description is given.  For user
-packages, more details are provided.
-</P>
-<HR>
-
-<HR>
-
-<H4><A NAME = "pkg_1"></A>4.1 Standard packages 
-</H4>
-<P>The current list of standard packages is as follows:
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR ALIGN="center"><TD >Package</TD><TD > Description</TD><TD > Author(s)</TD><TD > Doc page</TD><TD > Example</TD><TD > Library</TD></TR>
-<TR ALIGN="center"><TD >ASPHERE</TD><TD > aspherical particles</TD><TD > -</TD><TD > <A HREF = "Section_howto.html#howto_14">Section_howto 6.14</A></TD><TD > ellipse</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >BODY</TD><TD > body-style particles</TD><TD > -</TD><TD > <A HREF = "body.html">body</A></TD><TD > body</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >CLASS2</TD><TD > class 2 force fields</TD><TD > -</TD><TD > <A HREF = "pair_class2.html">pair_style lj/class2</A></TD><TD > -</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >COLLOID</TD><TD > colloidal particles</TD><TD > -</TD><TD > <A HREF = "atom_style.html">atom_style colloid</A></TD><TD > colloid</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >CORESHELL</TD><TD > adiabatic core/shell model</TD><TD > Hendrik Heenen (Technical U of Munich)</TD><TD > <A HREF = "Section_howto.html#howto_25">Section_howto 6.25</A></TD><TD > coreshell</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >DIPOLE</TD><TD > point dipole particles</TD><TD > -</TD><TD > <A HREF = "pair_dipole.html">pair_style dipole/cut</A></TD><TD > dipole</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >FLD</TD><TD > Fast Lubrication Dynamics</TD><TD > Kumar & Bybee & Higdon (1)</TD><TD > <A HREF = "pair_lubricateU.html">pair_style lubricateU</A></TD><TD > -</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >GPU</TD><TD > GPU-enabled styles</TD><TD > Mike Brown (ORNL)</TD><TD > <A HREF = "accelerate_gpu.html">Section accelerate</A></TD><TD > gpu</TD><TD > lib/gpu</TD></TR>
-<TR ALIGN="center"><TD >GRANULAR</TD><TD > granular systems</TD><TD > -</TD><TD > <A HREF = "Section_howto.html#howto_6">Section_howto 6.6</A></TD><TD > pour</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >KIM</TD><TD > openKIM potentials</TD><TD > Smirichinski & Elliot & Tadmor (3)</TD><TD > <A HREF = "pair_kim.html">pair_style kim</A></TD><TD > kim</TD><TD > KIM</TD></TR>
-<TR ALIGN="center"><TD >KOKKOS</TD><TD > Kokkos-enabled styles</TD><TD > Trott & Edwards (4)</TD><TD > <A HREF = "accelerate_kokkos.html">Section_accelerate</A></TD><TD > kokkos</TD><TD > lib/kokkos</TD></TR>
-<TR ALIGN="center"><TD >KSPACE</TD><TD > long-range Coulombic solvers</TD><TD > -</TD><TD > <A HREF = "kspace_style.html">kspace_style</A></TD><TD > peptide</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >MANYBODY</TD><TD > many-body potentials</TD><TD > -</TD><TD > <A HREF = "pair_tersoff.html">pair_style tersoff</A></TD><TD > shear</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >MEAM</TD><TD > modified EAM potential</TD><TD > Greg Wagner (Sandia)</TD><TD > <A HREF = "pair_meam.html">pair_style meam</A></TD><TD > meam</TD><TD > lib/meam</TD></TR>
-<TR ALIGN="center"><TD >MC</TD><TD > Monte Carlo options</TD><TD > -</TD><TD > <A HREF = "fix_gcmc.html">fix gcmc</A></TD><TD > -</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >MOLECULE</TD><TD > molecular system force fields</TD><TD > -</TD><TD > <A HREF = "Section_howto.html#howto_3">Section_howto 6.3</A></TD><TD > peptide</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >OPT</TD><TD > optimized pair styles</TD><TD > Fischer & Richie & Natoli (2)</TD><TD > <A HREF = "accelerate_opt.html">Section accelerate</A></TD><TD > -</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >PERI</TD><TD > Peridynamics models</TD><TD > Mike Parks (Sandia)</TD><TD > <A HREF = "pair_peri.html">pair_style peri</A></TD><TD > peri</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >POEMS</TD><TD > coupled rigid body motion</TD><TD > Rudra Mukherjee (JPL)</TD><TD > <A HREF = "fix_poems.html">fix poems</A></TD><TD > rigid</TD><TD > lib/poems</TD></TR>
-<TR ALIGN="center"><TD >PYTHON</TD><TD > embed Python code in an input script</TD><TD > -</TD><TD > <A HREF = "python.html">python</A></TD><TD > python</TD><TD > lib/python</TD></TR>
-<TR ALIGN="center"><TD >REAX</TD><TD > ReaxFF potential</TD><TD > Aidan Thompson (Sandia)</TD><TD > <A HREF = "pair_reax.html">pair_style reax</A></TD><TD > reax</TD><TD >  lib/reax</TD></TR>
-<TR ALIGN="center"><TD >REPLICA</TD><TD > multi-replica methods</TD><TD > -</TD><TD > <A HREF = "Section_howto.html#howto_5">Section_howto 6.5</A></TD><TD > tad</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >RIGID</TD><TD > rigid bodies</TD><TD > -</TD><TD > <A HREF = "fix_rigid.html">fix rigid</A></TD><TD > rigid</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >SHOCK</TD><TD > shock loading methods</TD><TD > -</TD><TD > <A HREF = "fix_msst.html">fix msst</A></TD><TD > -</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >SNAP</TD><TD > quantum-fit potential</TD><TD > Aidan Thompson (Sandia)</TD><TD > <A HREF = "pair_snap.html">pair snap</A></TD><TD > snap</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >SRD</TD><TD > stochastic rotation dynamics</TD><TD > -</TD><TD > <A HREF = "fix_srd.html">fix srd</A></TD><TD > srd</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >VORONOI</TD><TD > Voronoi tesselations</TD><TD > Daniel Schwen (LANL)</TD><TD > <A HREF = "compute_voronoi_atom.html">compute voronoi/atom</A></TD><TD > -</TD><TD > Voro++</TD></TR>
-<TR ALIGN="center"><TD >XTC</TD><TD > dumps in XTC format</TD><TD > -</TD><TD > <A HREF = "dump.html">dump</A></TD><TD > -</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >
-</TD></TR></TABLE></DIV>
-
-<P>The "Authors" column lists a name(s) if a specific person is
-responible for creating and maintaining the package.
-</P>
-<P>(1) The FLD package was created by Amit Kumar and Michael Bybee from
-Jonathan Higdon's group at UIUC.
-</P>
-<P>(2) The OPT package was created by James Fischer (High Performance
+packages, more details are provided.</p>
+<div class="section" id="standard-packages">
+<span id="pkg-1"></span><h2>4.1. Standard packages<a class="headerlink" href="#standard-packages" title="Permalink to this headline">¶</a></h2>
+<p>The current list of standard packages is as follows:</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="7%" />
+<col width="23%" />
+<col width="24%" />
+<col width="32%" />
+<col width="7%" />
+<col width="7%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>Package</td>
+<td>Description</td>
+<td>Author(s)</td>
+<td>Doc page</td>
+<td>Example</td>
+<td>Library</td>
+</tr>
+<tr class="row-even"><td>ASPHERE</td>
+<td>aspherical particles</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><a class="reference internal" href="Section_howto.html#howto-14"><span>Section_howto 6.14</span></a></td>
+<td>ellipse</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-odd"><td>BODY</td>
+<td>body-style particles</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><a class="reference internal" href="body.html"><em>body</em></a></td>
+<td>body</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-even"><td>CLASS2</td>
+<td>class 2 force fields</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><a class="reference internal" href="pair_class2.html"><em>pair_style lj/class2</em></a></td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-odd"><td>COLLOID</td>
+<td>colloidal particles</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><a class="reference internal" href="atom_style.html"><em>atom_style colloid</em></a></td>
+<td>colloid</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-even"><td>CORESHELL</td>
+<td>adiabatic core/shell model</td>
+<td>Hendrik Heenen (Technical U of Munich)</td>
+<td><a class="reference internal" href="Section_howto.html#howto-25"><span>Section_howto 6.25</span></a></td>
+<td>coreshell</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-odd"><td>DIPOLE</td>
+<td>point dipole particles</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><a class="reference internal" href="pair_dipole.html"><em>pair_style dipole/cut</em></a></td>
+<td>dipole</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-even"><td>FLD</td>
+<td>Fast Lubrication Dynamics</td>
+<td>Kumar &amp; Bybee &amp; Higdon (1)</td>
+<td><a class="reference internal" href="pair_lubricateU.html"><em>pair_style lubricateU</em></a></td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-odd"><td>GPU</td>
+<td>GPU-enabled styles</td>
+<td>Mike Brown (ORNL)</td>
+<td><a class="reference internal" href="accelerate_gpu.html"><em>Section accelerate</em></a></td>
+<td>gpu</td>
+<td>lib/gpu</td>
+</tr>
+<tr class="row-even"><td>GRANULAR</td>
+<td>granular systems</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><a class="reference internal" href="Section_howto.html#howto-6"><span>Section_howto 6.6</span></a></td>
+<td>pour</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-odd"><td>KIM</td>
+<td>openKIM potentials</td>
+<td>Smirichinski &amp; Elliot &amp; Tadmor (3)</td>
+<td><a class="reference internal" href="pair_kim.html"><em>pair_style kim</em></a></td>
+<td>kim</td>
+<td>KIM</td>
+</tr>
+<tr class="row-even"><td>KOKKOS</td>
+<td>Kokkos-enabled styles</td>
+<td>Trott &amp; Edwards (4)</td>
+<td><a class="reference internal" href="accelerate_kokkos.html"><em>Section_accelerate</em></a></td>
+<td>kokkos</td>
+<td>lib/kokkos</td>
+</tr>
+<tr class="row-odd"><td>KSPACE</td>
+<td>long-range Coulombic solvers</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a></td>
+<td>peptide</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-even"><td>MANYBODY</td>
+<td>many-body potentials</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><a class="reference internal" href="pair_tersoff.html"><em>pair_style tersoff</em></a></td>
+<td>shear</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-odd"><td>MEAM</td>
+<td>modified EAM potential</td>
+<td>Greg Wagner (Sandia)</td>
+<td><a class="reference internal" href="pair_meam.html"><em>pair_style meam</em></a></td>
+<td>meam</td>
+<td>lib/meam</td>
+</tr>
+<tr class="row-even"><td>MC</td>
+<td>Monte Carlo options</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><a class="reference internal" href="fix_gcmc.html"><em>fix gcmc</em></a></td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-odd"><td>MOLECULE</td>
+<td>molecular system force fields</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><a class="reference internal" href="Section_howto.html#howto-3"><span>Section_howto 6.3</span></a></td>
+<td>peptide</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-even"><td>OPT</td>
+<td>optimized pair styles</td>
+<td>Fischer &amp; Richie &amp; Natoli (2)</td>
+<td><a class="reference internal" href="accelerate_opt.html"><em>Section accelerate</em></a></td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-odd"><td>PERI</td>
+<td>Peridynamics models</td>
+<td>Mike Parks (Sandia)</td>
+<td><a class="reference internal" href="pair_peri.html"><em>pair_style peri</em></a></td>
+<td>peri</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-even"><td>POEMS</td>
+<td>coupled rigid body motion</td>
+<td>Rudra Mukherjee (JPL)</td>
+<td><a class="reference internal" href="fix_poems.html"><em>fix poems</em></a></td>
+<td>rigid</td>
+<td>lib/poems</td>
+</tr>
+<tr class="row-odd"><td>PYTHON</td>
+<td>embed Python code in an input script</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><a class="reference internal" href="python.html"><em>python</em></a></td>
+<td>python</td>
+<td>lib/python</td>
+</tr>
+<tr class="row-even"><td>REAX</td>
+<td>ReaxFF potential</td>
+<td>Aidan Thompson (Sandia)</td>
+<td><a class="reference internal" href="pair_reax.html"><em>pair_style reax</em></a></td>
+<td>reax</td>
+<td>lib/reax</td>
+</tr>
+<tr class="row-odd"><td>REPLICA</td>
+<td>multi-replica methods</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><a class="reference internal" href="Section_howto.html#howto-5"><span>Section_howto 6.5</span></a></td>
+<td>tad</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-even"><td>RIGID</td>
+<td>rigid bodies</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a></td>
+<td>rigid</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-odd"><td>SHOCK</td>
+<td>shock loading methods</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><a class="reference internal" href="fix_msst.html"><em>fix msst</em></a></td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-even"><td>SNAP</td>
+<td>quantum-fit potential</td>
+<td>Aidan Thompson (Sandia)</td>
+<td><a class="reference internal" href="pair_snap.html"><em>pair snap</em></a></td>
+<td>snap</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-odd"><td>SRD</td>
+<td>stochastic rotation dynamics</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><a class="reference internal" href="fix_srd.html"><em>fix srd</em></a></td>
+<td>srd</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-even"><td>VORONOI</td>
+<td>Voronoi tesselations</td>
+<td>Daniel Schwen (LANL)</td>
+<td><a class="reference internal" href="compute_voronoi_atom.html"><em>compute voronoi/atom</em></a></td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td>Voro++</td>
+</tr>
+<tr class="row-odd"><td>XTC</td>
+<td>dumps in XTC format</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><a class="reference internal" href="dump.html"><em>dump</em></a></td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-even"><td>&nbsp;</td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+</tr>
+</tbody>
+</table>
+<p>The &#8220;Authors&#8221; column lists a name(s) if a specific person is
+responible for creating and maintaining the package.</p>
+<p>(1) The FLD package was created by Amit Kumar and Michael Bybee from
+Jonathan Higdon&#8217;s group at UIUC.</p>
+<p>(2) The OPT package was created by James Fischer (High Performance
 Technologies), David Richie, and Vincent Natoli (Stone Ridge
-Technolgy).
-</P>
-<P>(3) The KIM package was created by Valeriu Smirichinski, Ryan Elliott,
-and Ellad Tadmor (U Minn).
-</P>
-<P>(4) The KOKKOS package was created primarily by Christian Trott
+Technolgy).</p>
+<p>(3) The KIM package was created by Valeriu Smirichinski, Ryan Elliott,
+and Ellad Tadmor (U Minn).</p>
+<p>(4) The KOKKOS package was created primarily by Christian Trott
 (Sandia).  It uses the Kokkos library which was developed by Carter
-Edwards, Christian, and collaborators at Sandia.
-</P>
-<P>The "Doc page" column links to either a portion of the
-<A HREF = "Section_howto.html">Section_howto</A> of the manual, or an input script
-command implemented as part of the package.
-</P>
-<P>The "Example" column is a sub-directory in the examples directory of
+Edwards, Christian, and collaborators at Sandia.</p>
+<p>The &#8220;Doc page&#8221; column links to either a portion of the
+<a class="reference internal" href="Section_howto.html"><em>Section_howto</em></a> of the manual, or an input script
+command implemented as part of the package.</p>
+<p>The &#8220;Example&#8221; column is a sub-directory in the examples directory of
 the distribution which has an input script that uses the package.
-E.g. "peptide" refers to the examples/peptide directory.
-</P>
-<P>The "Library" column lists an external library which must be built
+E.g. &#8220;peptide&#8221; refers to the examples/peptide directory.</p>
+<p>The &#8220;Library&#8221; column lists an external library which must be built
 first and which LAMMPS links to when it is built.  If it is listed as
 lib/package, then the code for the library is under the lib directory
 of the LAMMPS distribution.  See the lib/package/README file for info
 on how to build the library.  If it is not listed as lib/package, then
 it is a third-party library not included in the LAMMPS distribution.
 See the src/package/README or src/package/Makefile.lammps file for
-info on where to download the library.  <A HREF = "Section_start.html#start_3_3">Section
-start</A> of the manual also gives details
-on how to build LAMMPS with both kinds of auxiliary libraries.
-</P>
-<HR>
-
-<HR>
-
-<H4><A NAME = "pkg_2"></A>4.2 User packages 
-</H4>
-<P>The current list of user-contributed packages is as follows:
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR ALIGN="center"><TD >Package</TD><TD > Description</TD><TD > Author(s)</TD><TD > Doc page</TD><TD > Example</TD><TD > Pic/movie</TD><TD > Library</TD></TR>
-<TR ALIGN="center"><TD >USER-ATC</TD><TD > atom-to-continuum coupling</TD><TD > Jones & Templeton & Zimmerman (1)</TD><TD > <A HREF = "fix_atc.html">fix atc</A></TD><TD > USER/atc</TD><TD > <A HREF = "http://lammps.sandia.gov/pictures.html#atc">atc</A></TD><TD > lib/atc</TD></TR>
-<TR ALIGN="center"><TD >USER-AWPMD</TD><TD > wave-packet MD</TD><TD > Ilya Valuev (JIHT)</TD><TD > <A HREF = "pair_awpmd.html">pair_style awpmd/cut</A></TD><TD > USER/awpmd</TD><TD > -</TD><TD > lib/awpmd</TD></TR>
-<TR ALIGN="center"><TD >USER-CG-CMM</TD><TD > coarse-graining model</TD><TD > Axel Kohlmeyer (Temple U)</TD><TD > <A HREF = "pair_sdk.html">pair_style lj/sdk</A></TD><TD > USER/cg-cmm</TD><TD > <A HREF = "http://lammps.sandia.gov/pictures.html#cg">cg</A></TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >USER-COLVARS</TD><TD > collective variables</TD><TD > Fiorin & Henin & Kohlmeyer (2)</TD><TD > <A HREF = "fix_colvars.html">fix colvars</A></TD><TD > USER/colvars</TD><TD > <A HREF = "colvars">colvars</A></TD><TD > lib/colvars</TD></TR>
-<TR ALIGN="center"><TD >USER-CUDA</TD><TD > NVIDIA GPU styles</TD><TD > Christian Trott (U Tech Ilmenau)</TD><TD > <A HREF = "accelerate_cuda.html">Section accelerate</A></TD><TD > USER/cuda</TD><TD > -</TD><TD > lib/cuda</TD></TR>
-<TR ALIGN="center"><TD >USER-DIFFRACTION</TD><TD > virutal x-ray and electron diffraction</TD><TD > Shawn Coleman (ARL)</TD><TD ><A HREF = "compute_xrd.html">compute xrd</A></TD><TD > USER/diffraction</TD><TD > -</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >USER-DRUDE</TD><TD > Drude oscillators</TD><TD > Dequidt & Devemy & Padua (3)</TD><TD > <A HREF = "tutorial_drude.html">tutorial</A></TD><TD > USER/drude</TD><TD > -</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >USER-EFF</TD><TD > electron force field</TD><TD > Andres Jaramillo-Botero (Caltech)</TD><TD > <A HREF = "pair_eff.html">pair_style eff/cut</A></TD><TD > USER/eff</TD><TD > <A HREF = "http://lammps.sandia.gov/movies.html#eff">eff</A></TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >USER-FEP</TD><TD > free energy perturbation</TD><TD > Agilio Padua (U Blaise Pascal Clermont-Ferrand)</TD><TD > <A HREF = "compute_fep.html">compute fep</A></TD><TD > USER/fep</TD><TD > -</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >USER-INTEL</TD><TD > Vectorized CPU and Intel(R) coprocessor styles</TD><TD > W. Michael Brown (Intel)</TD><TD > <A HREF = "accelerate_intel.html">Section accelerate</A></TD><TD > examples/intel</TD><TD > -</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >USER-LB</TD><TD > Lattice Boltzmann fluid</TD><TD > Colin Denniston (U Western Ontario)</TD><TD > <A HREF = "fix_lb_fluid.html">fix lb/fluid</A></TD><TD > USER/lb</TD><TD > -</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >USER-MISC</TD><TD > single-file contributions</TD><TD > USER-MISC/README</TD><TD > USER-MISC/README</TD><TD > -</TD><TD > -</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >USER-MOLFILE</TD><TD > <A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD</A> molfile plug-ins</TD><TD > Axel Kohlmeyer (Temple U)</TD><TD > <A HREF = "dump_molfile.html">dump molfile</A></TD><TD > -</TD><TD > -</TD><TD > VMD-MOLFILE</TD></TR>
-<TR ALIGN="center"><TD >USER-OMP</TD><TD > OpenMP threaded styles</TD><TD > Axel Kohlmeyer (Temple U)</TD><TD > <A HREF = "accelerate_omp.html">Section accelerate</A></TD><TD > -</TD><TD > -</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >USER-PHONON</TD><TD > phonon dynamical matrix</TD><TD > Ling-Ti Kong (Shanghai Jiao Tong U)</TD><TD > <A HREF = "fix_phonon.html">fix phonon</A></TD><TD > USER/phonon</TD><TD > -</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >USER-QMMM</TD><TD > QM/MM coupling</TD><TD > Axel Kohlmeyer (Temple U)</TD><TD > <A HREF = "fix_qmmm.html">fix qmmm</A></TD><TD > USER/qmmm</TD><TD > -</TD><TD > lib/qmmm</TD></TR>
-<TR ALIGN="center"><TD >USER-QTB</TD><TD > quantum nuclear effects</TD><TD > Yuan Shen (Stanford)</TD><TD > <A HREF = "fix_qtb.html">fix qtb</A> <A HREF = "fix_qbmsst.html">fix_qbmsst</A></TD><TD > qtb</TD><TD > -</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >USER-QUIP</TD><TD > QUIP/libatoms interface</TD><TD > Albert Bartok-Partay (U Cambridge)</TD><TD > <A HREF = "pair_quip.html">pair_style quip</A></TD><TD > USER/quip</TD><TD > -</TD><TD > lib/quip</TD></TR>
-<TR ALIGN="center"><TD >USER-REAXC</TD><TD > C version of ReaxFF</TD><TD > Metin Aktulga (LBNL)</TD><TD > <A HREF = "pair_reax_c.html">pair_style reaxc</A></TD><TD > reax</TD><TD > -</TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >USER-SPH</TD><TD > smoothed particle hydrodynamics</TD><TD > Georg Ganzenmuller (EMI)</TD><TD > <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">userguide.pdf</A></TD><TD > USER/sph</TD><TD > <A HREF = "http://lammps.sandia.gov/movies.html#sph">sph</A></TD><TD > -</TD></TR>
-<TR ALIGN="center"><TD >
-</TD></TR></TABLE></DIV>
-
-
-
-
-
-
-
-
-
-
-
-<P>The "Authors" column lists a name(s) if a specific person is
-responible for creating and maintaining the package.
-</P>
-<P>If the Library is not listed as lib/package, then it is a third-party
+info on where to download the library.  <a class="reference internal" href="Section_start.html#start-3-3"><span>Section start</span></a> of the manual also gives details
+on how to build LAMMPS with both kinds of auxiliary libraries.</p>
+</div>
+<div class="section" id="user-packages">
+<span id="pkg-2"></span><h2>4.2. User packages<a class="headerlink" href="#user-packages" title="Permalink to this headline">¶</a></h2>
+<p>The current list of user-contributed packages is as follows:</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="8%" />
+<col width="21%" />
+<col width="22%" />
+<col width="25%" />
+<col width="8%" />
+<col width="10%" />
+<col width="6%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>Package</td>
+<td>Description</td>
+<td>Author(s)</td>
+<td>Doc page</td>
+<td>Example</td>
+<td>Pic/movie</td>
+<td>Library</td>
+</tr>
+<tr class="row-even"><td>USER-ATC</td>
+<td>atom-to-continuum coupling</td>
+<td>Jones &amp; Templeton &amp; Zimmerman (1)</td>
+<td><a class="reference internal" href="fix_atc.html"><em>fix atc</em></a></td>
+<td>USER/atc</td>
+<td><a class="reference external" href="http://lammps.sandia.gov/pictures.html#atc">atc</a></td>
+<td>lib/atc</td>
+</tr>
+<tr class="row-odd"><td>USER-AWPMD</td>
+<td>wave-packet MD</td>
+<td>Ilya Valuev (JIHT)</td>
+<td><a class="reference internal" href="pair_awpmd.html"><em>pair_style awpmd/cut</em></a></td>
+<td>USER/awpmd</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td>lib/awpmd</td>
+</tr>
+<tr class="row-even"><td>USER-CG-CMM</td>
+<td>coarse-graining model</td>
+<td>Axel Kohlmeyer (Temple U)</td>
+<td><a class="reference internal" href="pair_sdk.html"><em>pair_style lj/sdk</em></a></td>
+<td>USER/cg-cmm</td>
+<td><a class="reference external" href="http://lammps.sandia.gov/pictures.html#cg">cg</a></td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-odd"><td>USER-COLVARS</td>
+<td>collective variables</td>
+<td>Fiorin &amp; Henin &amp; Kohlmeyer (2)</td>
+<td><a class="reference internal" href="fix_colvars.html"><em>fix colvars</em></a></td>
+<td>USER/colvars</td>
+<td><a class="reference external" href="colvars">colvars</a></td>
+<td>lib/colvars</td>
+</tr>
+<tr class="row-even"><td>USER-CUDA</td>
+<td>NVIDIA GPU styles</td>
+<td>Christian Trott (U Tech Ilmenau)</td>
+<td><a class="reference internal" href="accelerate_cuda.html"><em>Section accelerate</em></a></td>
+<td>USER/cuda</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td>lib/cuda</td>
+</tr>
+<tr class="row-odd"><td>USER-DIFFRACTION</td>
+<td>virutal x-ray and electron diffraction</td>
+<td>Shawn Coleman (ARL)</td>
+<td><a class="reference internal" href="compute_xrd.html"><em>compute xrd</em></a></td>
+<td>USER/diffraction</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-even"><td>USER-DRUDE</td>
+<td>Drude oscillators</td>
+<td>Dequidt &amp; Devemy &amp; Padua (3)</td>
+<td><a class="reference internal" href="tutorial_drude.html"><em>tutorial</em></a></td>
+<td>USER/drude</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-odd"><td>USER-EFF</td>
+<td>electron force field</td>
+<td>Andres Jaramillo-Botero (Caltech)</td>
+<td><a class="reference internal" href="pair_eff.html"><em>pair_style eff/cut</em></a></td>
+<td>USER/eff</td>
+<td><a class="reference external" href="http://lammps.sandia.gov/movies.html#eff">eff</a></td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-even"><td>USER-FEP</td>
+<td>free energy perturbation</td>
+<td>Agilio Padua (U Blaise Pascal Clermont-Ferrand)</td>
+<td><a class="reference internal" href="compute_fep.html"><em>compute fep</em></a></td>
+<td>USER/fep</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-odd"><td>USER-INTEL</td>
+<td>Vectorized CPU and Intel(R) coprocessor styles</td>
+<td><ol class="first last upperalpha simple" start="23">
+<li>Michael Brown (Intel)</li>
+</ol>
+</td>
+<td><a class="reference internal" href="accelerate_intel.html"><em>Section accelerate</em></a></td>
+<td>examples/intel</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-even"><td>USER-LB</td>
+<td>Lattice Boltzmann fluid</td>
+<td>Colin Denniston (U Western Ontario)</td>
+<td><a class="reference internal" href="fix_lb_fluid.html"><em>fix lb/fluid</em></a></td>
+<td>USER/lb</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-odd"><td>USER-MISC</td>
+<td>single-file contributions</td>
+<td>USER-MISC/README</td>
+<td>USER-MISC/README</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-even"><td>USER-MOLFILE</td>
+<td><a class="reference external" href="http://www.ks.uiuc.edu/Research/vmd">VMD</a> molfile plug-ins</td>
+<td>Axel Kohlmeyer (Temple U)</td>
+<td><a class="reference internal" href="dump_molfile.html"><em>dump molfile</em></a></td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td>VMD-MOLFILE</td>
+</tr>
+<tr class="row-odd"><td>USER-OMP</td>
+<td>OpenMP threaded styles</td>
+<td>Axel Kohlmeyer (Temple U)</td>
+<td><a class="reference internal" href="accelerate_omp.html"><em>Section accelerate</em></a></td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-even"><td>USER-PHONON</td>
+<td>phonon dynamical matrix</td>
+<td>Ling-Ti Kong (Shanghai Jiao Tong U)</td>
+<td><a class="reference internal" href="fix_phonon.html"><em>fix phonon</em></a></td>
+<td>USER/phonon</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-odd"><td>USER-QMMM</td>
+<td>QM/MM coupling</td>
+<td>Axel Kohlmeyer (Temple U)</td>
+<td><a class="reference internal" href="fix_qmmm.html"><em>fix qmmm</em></a></td>
+<td>USER/qmmm</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td>lib/qmmm</td>
+</tr>
+<tr class="row-even"><td>USER-QTB</td>
+<td>quantum nuclear effects</td>
+<td>Yuan Shen (Stanford)</td>
+<td><a class="reference internal" href="fix_qtb.html"><em>fix qtb</em></a> <a class="reference internal" href="fix_qbmsst.html"><em>fix_qbmsst</em></a></td>
+<td>qtb</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-odd"><td>USER-QUIP</td>
+<td>QUIP/libatoms interface</td>
+<td>Albert Bartok-Partay (U Cambridge)</td>
+<td><a class="reference internal" href="pair_quip.html"><em>pair_style quip</em></a></td>
+<td>USER/quip</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td>lib/quip</td>
+</tr>
+<tr class="row-even"><td>USER-REAXC</td>
+<td>C version of ReaxFF</td>
+<td>Metin Aktulga (LBNL)</td>
+<td><a class="reference internal" href="pair_reax_c.html"><em>pair_style reaxc</em></a></td>
+<td>reax</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-odd"><td>USER-SPH</td>
+<td>smoothed particle hydrodynamics</td>
+<td>Georg Ganzenmuller (EMI)</td>
+<td><a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">userguide.pdf</a></td>
+<td>USER/sph</td>
+<td><a class="reference external" href="http://lammps.sandia.gov/movies.html#sph">sph</a></td>
+<td><ul class="first last simple">
+<li></li>
+</ul>
+</td>
+</tr>
+<tr class="row-even"><td>&nbsp;</td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+<td>&nbsp;</td>
+</tr>
+</tbody>
+</table>
+<p>The &#8220;Authors&#8221; column lists a name(s) if a specific person is
+responible for creating and maintaining the package.</p>
+<p>If the Library is not listed as lib/package, then it is a third-party
 library not included in the LAMMPS distribution.  See the
 src/package/Makefile.lammps file for info on where to download the
-library from.
-</P>
-<P>(2) The ATC package was created by Reese Jones, Jeremy Templeton, and
-Jon Zimmerman (Sandia).
-</P>
-<P>(2) The COLVARS package was created by Axel Kohlmeyer (Temple U) using
+library from.</p>
+<p>(2) The ATC package was created by Reese Jones, Jeremy Templeton, and
+Jon Zimmerman (Sandia).</p>
+<p>(2) The COLVARS package was created by Axel Kohlmeyer (Temple U) using
 the colvars module library written by Giacomo Fiorin (Temple U) and
-Jerome Henin (LISM, Marseille, France).
-</P>
-<P>(3) The DRUDE package was created by Alain Dequidt (U Blaise Pascal
+Jerome Henin (LISM, Marseille, France).</p>
+<p>(3) The DRUDE package was created by Alain Dequidt (U Blaise Pascal
 Clermont-Ferrand) and co-authors Julien Devemy (CNRS) and Agilio Padua
-(U Blaise Pascal).
-</P>
-<P>The "Doc page" column links to either a portion of the
-<A HREF = "Section_howto.html">Section_howto</A> of the manual, or an input script
+(U Blaise Pascal).</p>
+<p>The &#8220;Doc page&#8221; column links to either a portion of the
+<a class="reference internal" href="Section_howto.html"><em>Section_howto</em></a> of the manual, or an input script
 command implemented as part of the package, or to additional
-documentation provided witht he package.
-</P>
-<P>The "Example" column is a sub-directory in the examples directory of
+documentation provided witht he package.</p>
+<p>The &#8220;Example&#8221; column is a sub-directory in the examples directory of
 the distribution which has an input script that uses the package.
-E.g. "peptide" refers to the examples/peptide directory.  USER/cuda
-refers to the examples/USER/cuda directory.
-</P>
-<P>The "Library" column lists an external library which must be built
+E.g. &#8220;peptide&#8221; refers to the examples/peptide directory.  USER/cuda
+refers to the examples/USER/cuda directory.</p>
+<p>The &#8220;Library&#8221; column lists an external library which must be built
 first and which LAMMPS links to when it is built.  If it is listed as
 lib/package, then the code for the library is under the lib directory
 of the LAMMPS distribution.  See the lib/package/README file for info
 on how to build the library.  If it is not listed as lib/package, then
 it is a third-party library not included in the LAMMPS distribution.
 See the src/package/Makefile.lammps file for info on where to download
-the library.  <A HREF = "Section_start.html#start_3_3">Section start</A> of the
+the library.  <a class="reference internal" href="Section_start.html#start-3-3"><span>Section start</span></a> of the
 manual also gives details on how to build LAMMPS with both kinds of
-auxiliary libraries.
-</P>
-<P>More details on each package, from the USER-*/README file is given
-below.
-</P>
-<HR>
-
-<H4>USER-ATC package 
-</H4>
-<P>This package implements a "fix atc" command which can be used in a
+auxiliary libraries.</p>
+<p>More details on each package, from the USER-<a href="#id1"><span class="problematic" id="id2">*</span></a>/README file is given
+below.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="user-atc-package">
+<h2>4.3. USER-ATC package<a class="headerlink" href="#user-atc-package" title="Permalink to this headline">¶</a></h2>
+<p>This package implements a &#8220;fix atc&#8221; command which can be used in a
 LAMMPS input script.  This fix can be employed to either do concurrent
 coupling of MD with FE-based physics surrogates or on-the-fly
-post-processing of atomic information to continuum fields.
-</P>
-<P>See the doc page for the fix atc command to get started.  At the
+post-processing of atomic information to continuum fields.</p>
+<p>See the doc page for the fix atc command to get started.  At the
 bottom of the doc page are many links to additional documentation
-contained in the doc/USER/atc directory.
-</P>
-<P>There are example scripts for using this package in examples/USER/atc.
-</P>
-<P>This package uses an external library in lib/atc which must be
+contained in the doc/USER/atc directory.</p>
+<p>There are example scripts for using this package in examples/USER/atc.</p>
+<p>This package uses an external library in lib/atc which must be
 compiled before making LAMMPS.  See the lib/atc/README file and the
 LAMMPS manual for information on building LAMMPS with external
-libraries.
-</P>
-<P>The primary people who created this package are Reese Jones (rjones at
+libraries.</p>
+<p>The primary people who created this package are Reese Jones (rjones at
 sandia.gov), Jeremy Templeton (jatempl at sandia.gov) and Jon
 Zimmerman (jzimmer at sandia.gov) at Sandia.  Contact them directly if
-you have questions.
-</P>
-<HR>
-
-<H4>USER-AWPMD package 
-</H4>
-<P>This package contains a LAMMPS implementation of the Antisymmetrized
-Wave Packet Molecular Dynamics (AWPMD) method.
-</P>
-<P>See the doc page for the pair_style awpmd/cut command to get started.
-</P>
-<P>There are example scripts for using this package in examples/USER/awpmd.
-</P>
-<P>This package uses an external library in lib/awpmd which must be
+you have questions.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="user-awpmd-package">
+<h2>4.4. USER-AWPMD package<a class="headerlink" href="#user-awpmd-package" title="Permalink to this headline">¶</a></h2>
+<p>This package contains a LAMMPS implementation of the Antisymmetrized
+Wave Packet Molecular Dynamics (AWPMD) method.</p>
+<p>See the doc page for the pair_style awpmd/cut command to get started.</p>
+<p>There are example scripts for using this package in examples/USER/awpmd.</p>
+<p>This package uses an external library in lib/awpmd which must be
 compiled before making LAMMPS.  See the lib/awpmd/README file and the
 LAMMPS manual for information on building LAMMPS with external
-libraries.
-</P>
-<P>The person who created this package is Ilya Valuev at the JIHT in
+libraries.</p>
+<p>The person who created this package is Ilya Valuev at the JIHT in
 Russia (valuev at physik.hu-berlin.de).  Contact him directly if you
-have questions.
-</P>
-<HR>
-
-<H4>USER-CG-CMM package 
-</H4>
-<P>This package implements 3 commands which can be used in a LAMMPS input
-script:
-</P>
-<UL><LI>pair_style lj/sdk
-<LI>pair_style lj/sdk/coul/long
-<LI>angle_style sdk 
-</UL>
-<P>These styles allow coarse grained MD simulations with the
+have questions.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="user-cg-cmm-package">
+<h2>4.5. USER-CG-CMM package<a class="headerlink" href="#user-cg-cmm-package" title="Permalink to this headline">¶</a></h2>
+<p>This package implements 3 commands which can be used in a LAMMPS input
+script:</p>
+<ul class="simple">
+<li>pair_style lj/sdk</li>
+<li>pair_style lj/sdk/coul/long</li>
+<li>angle_style sdk</li>
+</ul>
+<p>These styles allow coarse grained MD simulations with the
 parametrization of Shinoda, DeVane, Klein, Mol Sim, 33, 27 (2007)
 (SDK), with extensions to simulate ionic liquids, electrolytes, lipids
-and charged amino acids.
-</P>
-<P>See the doc pages for these commands for details.
-</P>
-<P>There are example scripts for using this package in
-examples/USER/cg-cmm.
-</P>
-<P>This is the second generation implementation reducing the the clutter
+and charged amino acids.</p>
+<p>See the doc pages for these commands for details.</p>
+<p>There are example scripts for using this package in
+examples/USER/cg-cmm.</p>
+<p>This is the second generation implementation reducing the the clutter
 of the previous version. For many systems with electrostatics, it will
 be faster to use pair_style hybrid/overlay with lj/sdk and coul/long
 instead of the combined lj/sdk/coul/long style.  since the number of
@@ -273,126 +946,106 @@ of the kspace_style pppm/cg is recommended over regular pppm. For all
 new styles, input file backward compatibility is provided.  The old
 implementation is still available through appending the /old
 suffix. These will be discontinued and removed after the new
-implementation has been fully validated.
-</P>
-<P>The current version of this package should be considered beta
-quality. The CG potentials work correctly for "normal" situations, but
+implementation has been fully validated.</p>
+<p>The current version of this package should be considered beta
+quality. The CG potentials work correctly for &#8220;normal&#8221; situations, but
 have not been testing with all kinds of potential parameters and
-simulation systems.
-</P>
-<P>The person who created this package is Axel Kohlmeyer at Temple U
-(akohlmey at gmail.com).  Contact him directly if you have questions.
-</P>
-<HR>
-
-<H4>USER-COLVARS package 
-</H4>
-<P>This package implements the "fix colvars" command which can be
-used in a LAMMPS input script.
-</P>
-<P>This fix allows to use "collective variables" to implement
+simulation systems.</p>
+<p>The person who created this package is Axel Kohlmeyer at Temple U
+(akohlmey at gmail.com).  Contact him directly if you have questions.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="user-colvars-package">
+<h2>4.6. USER-COLVARS package<a class="headerlink" href="#user-colvars-package" title="Permalink to this headline">¶</a></h2>
+<p>This package implements the &#8220;fix colvars&#8221; command which can be
+used in a LAMMPS input script.</p>
+<p>This fix allows to use &#8220;collective variables&#8221; to implement
 Adaptive Biasing Force, Metadynamics, Steered MD, Umbrella
-Sampling and Restraints. This code consists of two parts:
-</P>
-<UL><LI>A portable collective variable module library written and maintained
-<LI>by Giacomo Fiorin (ICMS, Temple University, Philadelphia, PA, USA) and
-<LI>Jerome Henin (LISM, CNRS, Marseille, France). This code is located in
-<LI>the directory lib/colvars and needs to be compiled first.  The colvars
-<LI>fix and an interface layer, exchanges information between LAMMPS and
-<LI>the collective variable module. 
-</UL>
-<P>See the doc page of <A HREF = "fix_colvars.html">fix colvars</A> for more details.
-</P>
-<P>There are example scripts for using this package in
-examples/USER/colvars
-</P>
-<P>This is a very new interface that does not yet support all
+Sampling and Restraints. This code consists of two parts:</p>
+<ul class="simple">
+<li>A portable collective variable module library written and maintained</li>
+<li>by Giacomo Fiorin (ICMS, Temple University, Philadelphia, PA, USA) and</li>
+<li>Jerome Henin (LISM, CNRS, Marseille, France). This code is located in</li>
+<li>the directory lib/colvars and needs to be compiled first.  The colvars</li>
+<li>fix and an interface layer, exchanges information between LAMMPS and</li>
+<li>the collective variable module.</li>
+</ul>
+<p>See the doc page of <a class="reference internal" href="fix_colvars.html"><em>fix colvars</em></a> for more details.</p>
+<p>There are example scripts for using this package in
+examples/USER/colvars</p>
+<p>This is a very new interface that does not yet support all
 features in the module and will see future optimizations
 and improvements. The colvars module library is also available
 in NAMD has been thoroughly used and tested there. Bugs and
 problems are likely due to the interface layers code.
 Thus the current version of this package should be considered
-beta quality.
-</P>
-<P>The person who created this package is Axel Kohlmeyer at Temple U
-(akohlmey at gmail.com).  Contact him directly if you have questions.
-</P>
-<HR>
-
-<H4>USER-CUDA package 
-</H4>
-<P>This package provides acceleration of various LAMMPS pair styles, fix
+beta quality.</p>
+<p>The person who created this package is Axel Kohlmeyer at Temple U
+(akohlmey at gmail.com).  Contact him directly if you have questions.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="user-cuda-package">
+<h2>4.7. USER-CUDA package<a class="headerlink" href="#user-cuda-package" title="Permalink to this headline">¶</a></h2>
+<p>This package provides acceleration of various LAMMPS pair styles, fix
 styles, compute styles, and long-range Coulombics via PPPM for NVIDIA
-GPUs.
-</P>
-<P>See this section of the manual to get started:
-</P>
-<P><A HREF = "Section_accelerate.html#acc_7">Section_accelerate</A>
-</P>
-<P>There are example scripts for using this package in
-examples/USER/cuda.
-</P>
-<P>This package uses an external library in lib/cuda which must be
+GPUs.</p>
+<p>See this section of the manual to get started:</p>
+<p><span class="xref std std-ref">Section_accelerate</span></p>
+<p>There are example scripts for using this package in
+examples/USER/cuda.</p>
+<p>This package uses an external library in lib/cuda which must be
 compiled before making LAMMPS.  See the lib/cuda/README file and the
 LAMMPS manual for information on building LAMMPS with external
-libraries.
-</P>
-<P>The person who created this package is Christian Trott at the
+libraries.</p>
+<p>The person who created this package is Christian Trott at the
 University of Technology Ilmenau, Germany (christian.trott at
-tu-ilmenau.de).  Contact him directly if you have questions.
-</P>
-<HR>
-
-<H4>USER-DIFFRACTION package 
-</H4>
-<P>This package contains the commands neeed to calculate x-ray and
-electron diffraction intensities based on kinematic diffraction 
-theory.
-</P>
-<P>See these doc pages and their related commands to get started:
-</P>
-<UL><LI><A HREF = "compute_xrd.html">compute xrd</A>
-<LI><A HREF = "compute_saed.html">compute saed</A>
-<LI><A HREF = "fix_saed_vtk.html">fix saed/vtk</A> 
-</UL>
-<P>The person who created this package is Shawn P. Coleman 
-(shawn.p.coleman8.ctr at mail.mil) while at the University of 
-Arkansas.  Contact him directly if you have questions.
-</P>
-<HR>
-
-<H4>USER-DRUDE package 
-</H4>
-<P>This package implements methods for simulating polarizable systems
-in LAMMPS using thermalized Drude oscillators.
-</P>
-<P>See these doc pages and their related commands to get started:
-</P>
-<UL><LI><A HREF = "tutorial_drude.html">Drude tutorial</A>
-<LI><A HREF = "fix_drude.html">fix drude</A>
-<LI><A HREF = "compute_temp_drude.html">compute temp/drude</A>
-<LI><A HREF = "fix_langevin_drude.html">fix langevin/drude</A>
-<LI><A HREF = "fix_drude_transform.html">fix drude/transform/...</A>
-<LI><A HREF = "pair_thole.html">pair thole</A> 
-</UL>
-<P>There are auxiliary tools for using this package in tools/drude.
-</P>
-<P>The person who created this package is Alain Dequidt at Universite
+tu-ilmenau.de).  Contact him directly if you have questions.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="user-diffraction-package">
+<h2>4.8. USER-DIFFRACTION package<a class="headerlink" href="#user-diffraction-package" title="Permalink to this headline">¶</a></h2>
+<p>This package contains the commands neeed to calculate x-ray and
+electron diffraction intensities based on kinematic diffraction
+theory.</p>
+<p>See these doc pages and their related commands to get started:</p>
+<ul class="simple">
+<li><a class="reference internal" href="compute_xrd.html"><em>compute xrd</em></a></li>
+<li><a class="reference internal" href="compute_saed.html"><em>compute saed</em></a></li>
+<li><a class="reference internal" href="fix_saed_vtk.html"><em>fix saed/vtk</em></a></li>
+</ul>
+<p>The person who created this package is Shawn P. Coleman
+(shawn.p.coleman8.ctr at mail.mil) while at the University of
+Arkansas.  Contact him directly if you have questions.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="user-drude-package">
+<h2>4.9. USER-DRUDE package<a class="headerlink" href="#user-drude-package" title="Permalink to this headline">¶</a></h2>
+<p>This package implements methods for simulating polarizable systems
+in LAMMPS using thermalized Drude oscillators.</p>
+<p>See these doc pages and their related commands to get started:</p>
+<ul class="simple">
+<li><a class="reference internal" href="tutorial_drude.html"><em>Drude tutorial</em></a></li>
+<li><a class="reference internal" href="fix_drude.html"><em>fix drude</em></a></li>
+<li><a class="reference internal" href="compute_temp_drude.html"><em>compute temp/drude</em></a></li>
+<li><a class="reference internal" href="fix_langevin_drude.html"><em>fix langevin/drude</em></a></li>
+<li><a class="reference internal" href="fix_drude_transform.html"><em>fix drude/transform/...</em></a></li>
+<li><a class="reference internal" href="pair_thole.html"><em>pair thole</em></a></li>
+</ul>
+<p>There are auxiliary tools for using this package in tools/drude.</p>
+<p>The person who created this package is Alain Dequidt at Universite
 Blaise Pascal Clermont-Ferrand (alain.dequidt at univ-bpclermont.fr)
 Contact him directly if you have questions. Co-authors: Julien Devemy,
-Agilio Padua.
-</P>
-<HR>
-
-<H4>USER-EFF package 
-</H4>
-<P>This package contains a LAMMPS implementation of the electron Force
+Agilio Padua.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="user-eff-package">
+<h2>4.10. USER-EFF package<a class="headerlink" href="#user-eff-package" title="Permalink to this headline">¶</a></h2>
+<p>This package contains a LAMMPS implementation of the electron Force
 Field (eFF) currently under development at Caltech, as described in
 A. Jaramillo-Botero, J. Su, Q. An, and W.A. Goddard III, JCC,
 2010. The eFF potential was first introduced by Su and Goddard, in
-2007.
-</P>
-<P>eFF can be viewed as an approximation to QM wave packet dynamics and
+2007.</p>
+<p>eFF can be viewed as an approximation to QM wave packet dynamics and
 Fermionic molecular dynamics, combining the ability of electronic
 structure methods to describe atomic structure, bonding, and chemistry
 in materials, and of plasma methods to describe nonequilibrium
@@ -406,260 +1059,276 @@ electrostatic terms between nuclei and electrons, to the sum of a set
 of effective pairwise potentials.  This makes eFF uniquely suited to
 simulate materials over a wide range of temperatures and pressures
 where electronically excited and ionized states of matter can occur
-and coexist.
-</P>
-<P>The necessary customizations to the LAMMPS core are in place to
+and coexist.</p>
+<p>The necessary customizations to the LAMMPS core are in place to
 enable the correct handling of explicit electron properties during
-minimization and dynamics.
-</P>
-<P>See the doc page for the pair_style eff/cut command to get started.
-</P>
-<P>There are example scripts for using this package in
-examples/USER/eff.
-</P>
-<P>There are auxiliary tools for using this package in tools/eff.
-</P>
-<P>The person who created this package is Andres Jaramillo-Botero at
+minimization and dynamics.</p>
+<p>See the doc page for the pair_style eff/cut command to get started.</p>
+<p>There are example scripts for using this package in
+examples/USER/eff.</p>
+<p>There are auxiliary tools for using this package in tools/eff.</p>
+<p>The person who created this package is Andres Jaramillo-Botero at
 CalTech (ajaramil at wag.caltech.edu).  Contact him directly if you
-have questions.
-</P>
-<HR>
-
-<H4>USER-FEP package 
-</H4>
-<P>This package provides methods for performing free energy perturbation
-simulations with soft-core pair potentials in LAMMPS.
-</P>
-<P>See these doc pages and their related commands to get started:
-</P>
-<UL><LI><A HREF = "fix_adapt_fep.html">fix adapt/fep</A>
-<LI><A HREF = "compute_fep.html">compute fep</A>
-<LI><A HREF = "pair_lj_soft.html">soft pair styles</A> 
-</UL>
-<P>The person who created this package is Agilio Padua at Universite
+have questions.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="user-fep-package">
+<h2>4.11. USER-FEP package<a class="headerlink" href="#user-fep-package" title="Permalink to this headline">¶</a></h2>
+<p>This package provides methods for performing free energy perturbation
+simulations with soft-core pair potentials in LAMMPS.</p>
+<p>See these doc pages and their related commands to get started:</p>
+<ul class="simple">
+<li><a class="reference internal" href="fix_adapt_fep.html"><em>fix adapt/fep</em></a></li>
+<li><a class="reference internal" href="compute_fep.html"><em>compute fep</em></a></li>
+<li><a class="reference internal" href="pair_lj_soft.html"><em>soft pair styles</em></a></li>
+</ul>
+<p>The person who created this package is Agilio Padua at Universite
 Blaise Pascal Clermont-Ferrand (agilio.padua at univ-bpclermont.fr)
-Contact him directly if you have questions.
-</P>
-<HR>
-
-<H4>USER-INTEL package 
-</H4>
-<P>This package provides options for performing neighbor list and
+Contact him directly if you have questions.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="user-intel-package">
+<h2>4.12. USER-INTEL package<a class="headerlink" href="#user-intel-package" title="Permalink to this headline">¶</a></h2>
+<p>This package provides options for performing neighbor list and
 non-bonded force calculations in single, mixed, or double precision
 and also a capability for accelerating calculations with an
-Intel(R) Xeon Phi(TM) coprocessor.
-</P>
-<P>See this section of the manual to get started:
-</P>
-<P><A HREF = "Section_accelerate.html#acc_9">Section_accelerate</A>
-</P>
-<P>The person who created this package is W. Michael Brown at Intel
-(michael.w.brown at intel.com).  Contact him directly if you have questions.
-</P>
-<HR>
-
-<H4>USER-LB package 
-</H4>
-<P>This package contains a LAMMPS implementation of a background
+Intel(R) Xeon Phi(TM) coprocessor.</p>
+<p>See this section of the manual to get started:</p>
+<p><span class="xref std std-ref">Section_accelerate</span></p>
+<p>The person who created this package is W. Michael Brown at Intel
+(michael.w.brown at intel.com).  Contact him directly if you have questions.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="user-lb-package">
+<h2>4.13. USER-LB package<a class="headerlink" href="#user-lb-package" title="Permalink to this headline">¶</a></h2>
+<p>This package contains a LAMMPS implementation of a background
 Lattice-Boltzmann fluid, which can be used to model MD particles
-influenced by hydrodynamic forces.
-</P>
-<P>See this doc page and its related commands to get started:
-</P>
-<P><A HREF = "fix_lb_fluid.html">fix lb/fluid</A>
-</P>
-<P>The people who created this package are Frances Mackay (fmackay at
+influenced by hydrodynamic forces.</p>
+<p>See this doc page and its related commands to get started:</p>
+<p><a class="reference internal" href="fix_lb_fluid.html"><em>fix lb/fluid</em></a></p>
+<p>The people who created this package are Frances Mackay (fmackay at
 uwo.ca) and Colin (cdennist at uwo.ca) Denniston, University of
-Western Ontario.  Contact them directly if you have questions.
-</P>
-<HR>
-
-<H4>USER-MISC package 
-</H4>
-<P>The files in this package are a potpourri of (mostly) unrelated
+Western Ontario.  Contact them directly if you have questions.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="user-misc-package">
+<h2>4.14. USER-MISC package<a class="headerlink" href="#user-misc-package" title="Permalink to this headline">¶</a></h2>
+<p>The files in this package are a potpourri of (mostly) unrelated
 features contributed to LAMMPS by users.  Each feature is a single
-pair of files (*.cpp and *.h).
-</P>
-<P>More information about each feature can be found by reading its doc
+pair of files (<a href="#id3"><span class="problematic" id="id4">*</span></a>.cpp and <a href="#id5"><span class="problematic" id="id6">*</span></a>.h).</p>
+<p>More information about each feature can be found by reading its doc
 page in the LAMMPS doc directory.  The doc page which lists all LAMMPS
-input script commands is as follows:
-</P>
-<P><A HREF = "Section_commands.html#cmd_5">Section_commands</A>
-</P>
-<P>User-contributed features are listed at the bottom of the fix,
-compute, pair, etc sections.
-</P>
-<P>The list of features and author of each is given in the
-src/USER-MISC/README file.
-</P>
-<P>You should contact the author directly if you have specific questions
-about the feature or its coding.
-</P>
-<HR>
-
-<H4>USER-MOLFILE package 
-</H4>
-<P>This package contains a dump molfile command which uses molfile
+input script commands is as follows:</p>
+<p><a class="reference internal" href="Section_commands.html#cmd-5"><span>Section_commands</span></a></p>
+<p>User-contributed features are listed at the bottom of the fix,
+compute, pair, etc sections.</p>
+<p>The list of features and author of each is given in the
+src/USER-MISC/README file.</p>
+<p>You should contact the author directly if you have specific questions
+about the feature or its coding.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="user-molfile-package">
+<h2>4.15. USER-MOLFILE package<a class="headerlink" href="#user-molfile-package" title="Permalink to this headline">¶</a></h2>
+<p>This package contains a dump molfile command which uses molfile
 plugins that are bundled with the
-<A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD</A> molecular visualization and
+<a class="reference external" href="http://www.ks.uiuc.edu/Research/vmd">VMD</a> molecular visualization and
 analysis program, to enable LAMMPS to dump its information in formats
-compatible with various molecular simulation tools.
-</P>
-<P>The package only provides the interface code, not the plugins.  These
+compatible with various molecular simulation tools.</p>
+<p>The package only provides the interface code, not the plugins.  These
 can be obtained from a VMD installation which has to match the
 platform that you are using to compile LAMMPS for. By adding plugins
 to VMD, support for new file formats can be added to LAMMPS (or VMD or
 other programs that use them) without having to recompile the
-application itself.
-</P>
-<P>See this doc page to get started:
-</P>
-<P><A HREF = "dump_molfile.html#acc_5">dump molfile</A>
-</P>
-<P>The person who created this package is Axel Kohlmeyer at Temple U
-(akohlmey at gmail.com).  Contact him directly if you have questions.
-</P>
-<HR>
-
-<H4>USER-OMP package 
-</H4>
-<P>This package provides OpenMP multi-threading support and
+application itself.</p>
+<p>See this doc page to get started:</p>
+<p><span class="xref std std-ref">dump molfile</span></p>
+<p>The person who created this package is Axel Kohlmeyer at Temple U
+(akohlmey at gmail.com).  Contact him directly if you have questions.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="user-omp-package">
+<h2>4.16. USER-OMP package<a class="headerlink" href="#user-omp-package" title="Permalink to this headline">¶</a></h2>
+<p>This package provides OpenMP multi-threading support and
 other optimizations of various LAMMPS pair styles, dihedral
-styles, and fix styles.
-</P>
-<P>See this section of the manual to get started:
-</P>
-<P><A HREF = "Section_accelerate.html#acc_5">Section_accelerate</A>
-</P>
-<P>The person who created this package is Axel Kohlmeyer at Temple U
-(akohlmey at gmail.com).  Contact him directly if you have questions.
-</P>
-<HR>
-
-<H4>USER-PHONON package 
-</H4>
-<P>This package contains a fix phonon command that calculates dynamical
+styles, and fix styles.</p>
+<p>See this section of the manual to get started:</p>
+<p><span class="xref std std-ref">Section_accelerate</span></p>
+<p>The person who created this package is Axel Kohlmeyer at Temple U
+(akohlmey at gmail.com).  Contact him directly if you have questions.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="user-phonon-package">
+<h2>4.17. USER-PHONON package<a class="headerlink" href="#user-phonon-package" title="Permalink to this headline">¶</a></h2>
+<p>This package contains a fix phonon command that calculates dynamical
 matrices, which can then be used to compute phonon dispersion
-relations, directly from molecular dynamics simulations.
-</P>
-<P>See this doc page to get started:
-</P>
-<P><A HREF = "fix_phonon.html">fix phonon</A>
-</P>
-<P>The person who created this package is Ling-Ti Kong (konglt at
+relations, directly from molecular dynamics simulations.</p>
+<p>See this doc page to get started:</p>
+<p><a class="reference internal" href="fix_phonon.html"><em>fix phonon</em></a></p>
+<p>The person who created this package is Ling-Ti Kong (konglt at
 sjtu.edu.cn) at Shanghai Jiao Tong University.  Contact him directly
-if you have questions.
-</P>
-<HR>
-
-<H4>USER-QMMM package 
-</H4>
-<P>This package provides a fix qmmm command which allows LAMMPS to be
+if you have questions.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="user-qmmm-package">
+<h2>4.18. USER-QMMM package<a class="headerlink" href="#user-qmmm-package" title="Permalink to this headline">¶</a></h2>
+<p>This package provides a fix qmmm command which allows LAMMPS to be
 used in a QM/MM simulation, currently only in combination with pw.x
-code from the <A HREF = "http://www.quantum-espresso.org">Quantum ESPRESSO</A> package.
-</P>
-
-
-<P>The current implementation only supports an ONIOM style mechanical
+code from the <a class="reference external" href="http://www.quantum-espresso.org">Quantum ESPRESSO</a> package.</p>
+<p>The current implementation only supports an ONIOM style mechanical
 coupling to the Quantum ESPRESSO plane wave DFT package.
 Electrostatic coupling is in preparation and the interface has been
 written in a manner that coupling to other QM codes should be possible
-without changes to LAMMPS itself.
-</P>
-<P>See this doc page to get started:
-</P>
-<P><A HREF = "fix_qmmm.html">fix qmmm</A>
-</P>
-<P>as well as the lib/qmmm/README file.
-</P>
-<P>The person who created this package is Axel Kohlmeyer at Temple U
-(akohlmey at gmail.com).  Contact him directly if you have questions.
-</P>
-<HR>
-
-<H4>USER-QTB package 
-</H4>
-<P>This package provides a self-consistent quantum treatment of the
+without changes to LAMMPS itself.</p>
+<p>See this doc page to get started:</p>
+<p><a class="reference internal" href="fix_qmmm.html"><em>fix qmmm</em></a></p>
+<p>as well as the lib/qmmm/README file.</p>
+<p>The person who created this package is Axel Kohlmeyer at Temple U
+(akohlmey at gmail.com).  Contact him directly if you have questions.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="user-qtb-package">
+<h2>4.19. USER-QTB package<a class="headerlink" href="#user-qtb-package" title="Permalink to this headline">¶</a></h2>
+<p>This package provides a self-consistent quantum treatment of the
 vibrational modes in a classical molecular dynamics simulation.  By
 coupling the MD simulation to a colored thermostat, it introduces zero
 point energy into the system, alter the energy power spectrum and the
 heat capacity towards their quantum nature. This package could be of
 interest if one wants to model systems at temperatures lower than
 their classical limits or when temperatures ramp up across the
-classical limits in the simulation.
-</P>
-<P>See these two doc pages to get started:
-</P>
-<P><A HREF = "fix_qtb.html">fix qtb</A> provides quantum nulcear correction through a
+classical limits in the simulation.</p>
+<p>See these two doc pages to get started:</p>
+<p><a class="reference internal" href="fix_qtb.html"><em>fix qtb</em></a> provides quantum nulcear correction through a
 colored thermostat and can be used with other time integration schemes
-like <A HREF = "fix_nve.html">fix nve</A> or <A HREF = "fix_nh.html">fix nph</A>.
-</P>
-<P><A HREF = "fix_qbmsst.html">fix qbmsst</A> enables quantum nuclear correction of a
+like <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> or <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a>.</p>
+<p><a class="reference internal" href="fix_qbmsst.html"><em>fix qbmsst</em></a> enables quantum nuclear correction of a
 multi-scale shock technique simulation by coupling the quantum thermal
-bath with the shocked system.
-</P>
-<P>The person who created this package is Yuan Shen (sy0302 at
+bath with the shocked system.</p>
+<p>The person who created this package is Yuan Shen (sy0302 at
 stanford.edu) at Stanford University.  Contact him directly if you
-have questions.
-</P>
-<HR>
-
-<H4>USER-REAXC package 
-</H4>
-<P>This package contains a implementation for LAMMPS of the ReaxFF force
+have questions.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="user-reaxc-package">
+<h2>4.20. USER-REAXC package<a class="headerlink" href="#user-reaxc-package" title="Permalink to this headline">¶</a></h2>
+<p>This package contains a implementation for LAMMPS of the ReaxFF force
 field.  ReaxFF uses distance-dependent bond-order functions to
 represent the contributions of chemical bonding to the potential
 energy.  It was originally developed by Adri van Duin and the Goddard
-group at CalTech.
-</P>
-<P>The USER-REAXC version of ReaxFF (pair_style reax/c), implemented in
+group at CalTech.</p>
+<p>The USER-REAXC version of ReaxFF (pair_style reax/c), implemented in
 C, should give identical or very similar results to pair_style reax,
 which is a ReaxFF implementation on top of a Fortran library, a
-version of which library was originally authored by Adri van Duin.
-</P>
-<P>The reax/c version should be somewhat faster and more scalable,
+version of which library was originally authored by Adri van Duin.</p>
+<p>The reax/c version should be somewhat faster and more scalable,
 particularly with respect to the charge equilibration calculation.  It
 should also be easier to build and use since there are no complicating
-issues with Fortran memory allocation or linking to a Fortran library.
-</P>
-<P>For technical details about this implemention of ReaxFF, see
-this paper:
-</P>
-<P>Parallel and Scalable Reactive Molecular Dynamics: Numerical Methods
+issues with Fortran memory allocation or linking to a Fortran library.</p>
+<p>For technical details about this implemention of ReaxFF, see
+this paper:</p>
+<p>Parallel and Scalable Reactive Molecular Dynamics: Numerical Methods
 and Algorithmic Techniques, H. M. Aktulga, J. C. Fogarty,
-S. A. Pandit, A. Y. Grama, Parallel Computing, in press (2011).
-</P>
-<P>See the doc page for the pair_style reax/c command for details
-of how to use it in LAMMPS.
-</P>
-<P>The person who created this package is Hasan Metin Aktulga (hmaktulga
+S. A. Pandit, A. Y. Grama, Parallel Computing, in press (2011).</p>
+<p>See the doc page for the pair_style reax/c command for details
+of how to use it in LAMMPS.</p>
+<p>The person who created this package is Hasan Metin Aktulga (hmaktulga
 at lbl.gov), while at Purdue University.  Contact him directly, or
 Aidan Thompson at Sandia (athomps at sandia.gov), if you have
-questions.
-</P>
-<HR>
-
-<H4>USER-SPH package 
-</H4>
-<P>This package implements smoothed particle hydrodynamics (SPH) in
-LAMMPS.  Currently, the package has the following features:
-</P>
-<P>* Tait, ideal gas, Lennard-Jones equation of states, full support for 
-  complete (i.e. internal-energy dependent) equations of state
-* plain or Monaghans XSPH integration of the equations of motion
-* density continuity or density summation to propagate the density field
-* commands to set internal energy and density of particles from the 
-  input script
-* output commands to access internal energy and density for dumping and 
-  thermo output
-</P>
-<P>See the file doc/USER/sph/SPH_LAMMPS_userguide.pdf to get started.
-</P>
-<P>There are example scripts for using this package in examples/USER/sph.
-</P>
-<P>The person who created this package is Georg Ganzenmuller at the
+questions.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="user-sph-package">
+<h2>4.21. USER-SPH package<a class="headerlink" href="#user-sph-package" title="Permalink to this headline">¶</a></h2>
+<p>This package implements smoothed particle hydrodynamics (SPH) in
+LAMMPS.  Currently, the package has the following features:</p>
+<ul class="simple">
+<li>Tait, ideal gas, Lennard-Jones equation of states, full support for
+complete (i.e. internal-energy dependent) equations of state</li>
+<li>plain or Monaghans XSPH integration of the equations of motion</li>
+<li>density continuity or density summation to propagate the density field</li>
+<li>commands to set internal energy and density of particles from the
+input script</li>
+<li>output commands to access internal energy and density for dumping and
+thermo output</li>
+</ul>
+<p>See the file doc/USER/sph/SPH_LAMMPS_userguide.pdf to get started.</p>
+<p>There are example scripts for using this package in examples/USER/sph.</p>
+<p>The person who created this package is Georg Ganzenmuller at the
 Fraunhofer-Institute for High-Speed Dynamics, Ernst Mach Institute in
 Germany (georg.ganzenmueller at emi.fhg.de).  Contact him directly if
-you have questions.
-</P>
-</HTML>
+you have questions.</p>
+</div>
+</div>
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1 current"><a class="current reference internal" href="">8. Performance &amp; scalability</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>8. Performance & scalability 
-</H3>
-<P>LAMMPS performance on several prototypical benchmarks and machines is
-discussed on the Benchmarks page of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> where
+      
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+           <div itemprop="articleBody">
+            
+  <div class="section" id="performance-scalability">
+<h1>8. Performance &amp; scalability<a class="headerlink" href="#performance-scalability" title="Permalink to this headline">¶</a></h1>
+<p>LAMMPS performance on several prototypical benchmarks and machines is
+discussed on the Benchmarks page of the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a> where
 CPU timings and parallel efficiencies are listed.  Here, the
 benchmarks are described briefly and some useful rules of thumb about
-their performance are highlighted.
-</P>
-<P>These are the 5 benchmark problems:
-</P>
-<OL><LI>LJ = atomic fluid, Lennard-Jones potential with 2.5 sigma cutoff (55
-neighbors per atom), NVE integration 
-
-<LI>Chain = bead-spring polymer melt of 100-mer chains, FENE bonds and LJ
+their performance are highlighted.</p>
+<p>These are the 5 benchmark problems:</p>
+<ol class="arabic simple">
+<li>LJ = atomic fluid, Lennard-Jones potential with 2.5 sigma cutoff (55</li>
+</ol>
+<blockquote>
+<div>neighbors per atom), NVE integration</div></blockquote>
+<ol class="arabic simple">
+<li>Chain = bead-spring polymer melt of 100-mer chains, FENE bonds and LJ
 pairwise interactions with a 2^(1/6) sigma cutoff (5 neighbors per
-atom), NVE integration 
-
-<LI>EAM = metallic solid, Cu EAM potential with 4.95 Angstrom cutoff (45
-neighbors per atom), NVE integration 
-
-<LI>Chute = granular chute flow, frictional history potential with 1.1
-sigma cutoff (7 neighbors per atom), NVE integration 
-
-<LI>Rhodo = rhodopsin protein in solvated lipid bilayer, CHARMM force
+atom), NVE integration</li>
+<li>EAM = metallic solid, Cu EAM potential with 4.95 Angstrom cutoff (45
+neighbors per atom), NVE integration</li>
+<li>Chute = granular chute flow, frictional history potential with 1.1
+sigma cutoff (7 neighbors per atom), NVE integration</li>
+<li>Rhodo = rhodopsin protein in solvated lipid bilayer, CHARMM force
 field with a 10 Angstrom LJ cutoff (440 neighbors per atom),
 particle-particle particle-mesh (PPPM) for long-range Coulombics, NPT
-integration 
-</OL>
-<P>The input files for running the benchmarks are included in the LAMMPS
+integration</li>
+</ol>
+<p>The input files for running the benchmarks are included in the LAMMPS
 distribution, as are sample output files.  Each of the 5 problems has
 32,000 atoms and runs for 100 timesteps.  Each can be run as a serial
 benchmarks (on one processor) or in parallel.  In parallel, each
@@ -46,30 +170,54 @@ fixed-size benchmarking, the same 32K atom problem is run on various
 numbers of processors.  For scaled-size benchmarking, the model size
 is increased with the number of processors.  E.g. on 8 processors, a
 256K-atom problem is run; on 1024 processors, a 32-million atom
-problem is run, etc.
-</P>
-<P>A useful metric from the benchmarks is the CPU cost per atom per
+problem is run, etc.</p>
+<p>A useful metric from the benchmarks is the CPU cost per atom per
 timestep.  Since LAMMPS performance scales roughly linearly with
 problem size and timesteps, the run time of any problem using the same
 model (atom style, force field, cutoff, etc) can then be estimated.
 For example, on a 1.7 GHz Pentium desktop machine (Intel icc compiler
 under Red Hat Linux), the CPU run-time in seconds/atom/timestep for
-the 5 problems is
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR ALIGN="center"><TD  ALIGN ="right">Problem:</TD><TD > LJ</TD><TD > Chain</TD><TD > EAM</TD><TD > Chute</TD><TD > Rhodopsin</TD></TR>
-<TR ALIGN="center"><TD  ALIGN ="right">CPU/atom/step:</TD><TD > 4.55E-6</TD><TD > 2.18E-6</TD><TD > 9.38E-6</TD><TD > 2.18E-6</TD><TD > 1.11E-4</TD></TR>
-<TR ALIGN="center"><TD  ALIGN ="right">Ratio to LJ:</TD><TD > 1.0</TD><TD > 0.48</TD><TD > 2.06</TD><TD > 0.48</TD><TD > 24.5 
-</TD></TR></TABLE></DIV>
-
-<P>The ratios mean that if the atomic LJ system has a normalized cost of
+the 5 problems is</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="25%" />
+<col width="14%" />
+<col width="14%" />
+<col width="14%" />
+<col width="14%" />
+<col width="17%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>Problem:</td>
+<td>LJ</td>
+<td>Chain</td>
+<td>EAM</td>
+<td>Chute</td>
+<td>Rhodopsin</td>
+</tr>
+<tr class="row-even"><td>CPU/atom/step:</td>
+<td>4.55E-6</td>
+<td>2.18E-6</td>
+<td>9.38E-6</td>
+<td>2.18E-6</td>
+<td>1.11E-4</td>
+</tr>
+<tr class="row-odd"><td>Ratio to LJ:</td>
+<td>1.0</td>
+<td>0.48</td>
+<td>2.06</td>
+<td>0.48</td>
+<td>24.5</td>
+</tr>
+</tbody>
+</table>
+<p>The ratios mean that if the atomic LJ system has a normalized cost of
 1.0, the bead-spring chains and granular systems run 2x faster, while
 the EAM metal and solvated protein models run 2x and 25x slower
 respectively.  The bulk of these cost differences is due to the
 expense of computing a particular pairwise force field for a given
-number of neighbors per atom.
-</P>
-<P>Performance on a parallel machine can also be predicted from the
+number of neighbors per atom.</p>
+<p>Performance on a parallel machine can also be predicted from the
 one-processor timings if the parallel efficiency can be estimated.
 The communication bandwidth and latency of a particular parallel
 machine affects the efficiency.  On most machines LAMMPS will give
@@ -77,8 +225,80 @@ fixed-size parallel efficiencies on these benchmarks above 50% so long
 as the atoms/processor count is a few 100 or greater - i.e. on 64 to
 128 processors.  Likewise, scaled-size parallel efficiencies will
 typically be 80% or greater up to very large processor counts.  The
-benchmark data on the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> gives specific examples on
+benchmark data on the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a> gives specific examples on
 some different machines, including a run of 3/4 of a billion LJ atoms
-on 1500 processors that ran at 85% parallel efficiency.
-</P>
-</HTML>
+on 1500 processors that ran at 85% parallel efficiency.</p>
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1 current"><a class="current reference internal" href="">11. Python interface to LAMMPS</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="#overview-of-running-lammps-from-python">11.1. Overview of running LAMMPS from Python</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#overview-of-using-python-from-a-lammps-script">11.2. Overview of using Python from a LAMMPS script</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#building-lammps-as-a-shared-library">11.3. Building LAMMPS as a shared library</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#installing-the-python-wrapper-into-python">11.4. Installing the Python wrapper into Python</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#extending-python-with-mpi-to-run-in-parallel">11.5. Extending Python with MPI to run in parallel</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#testing-the-python-lammps-interface">11.6. Testing the Python-LAMMPS interface</a><ul>
+<li class="toctree-l3"><a class="reference internal" href="#test-lammps-and-python-in-serial">11.6.1. <strong>Test LAMMPS and Python in serial:</strong></a></li>
+<li class="toctree-l3"><a class="reference internal" href="#test-lammps-and-python-in-parallel">11.6.2. <strong>Test LAMMPS and Python in parallel:</strong></a></li>
+<li class="toctree-l3"><a class="reference internal" href="#running-python-scripts">11.6.3. <strong>Running Python scripts:</strong></a></li>
+</ul>
+</li>
+<li class="toctree-l2"><a class="reference internal" href="#using-lammps-from-python">11.7. Using LAMMPS from Python</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#example-python-scripts-that-use-lammps">11.8. Example Python scripts that use LAMMPS</a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
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-<H3>11. Python interface to LAMMPS 
-</H3>
-<P>LAMMPS can work together with Python in two ways.  First, Python can
-wrap LAMMPS through the <A HREF = "Section_howto.html#howto_19">LAMMPS library
-interface</A>, so that a Python script can
+      
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+            <a href="Section_commands.html#comm">Commands</a>
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+            
+  <div class="section" id="python-interface-to-lammps">
+<h1>11. Python interface to LAMMPS<a class="headerlink" href="#python-interface-to-lammps" title="Permalink to this headline">¶</a></h1>
+<p>LAMMPS can work together with Python in two ways.  First, Python can
+wrap LAMMPS through the <a class="reference internal" href="Section_howto.html#howto-19"><span>LAMMPS library interface</span></a>, so that a Python script can
 create one or more instances of LAMMPS and launch one or more
-simulations.  In Python lingo, this is "extending" Python with LAMMPS.
-</P>
-<P>Second, LAMMPS can use the Python interpreter, so that a LAMMPS input
+simulations.  In Python lingo, this is &#8220;extending&#8221; Python with LAMMPS.</p>
+<p>Second, LAMMPS can use the Python interpreter, so that a LAMMPS input
 script can invoke Python code, and pass information back-and-forth
 between the input script and Python functions you write.  The Python
 code can also callback to LAMMPS to query or change its attributes.
-In Python lingo, this is "embedding" Python in LAMMPS.
-</P>
-<P>This section describes how to do both.
-</P>
-<UL><LI>11.1 <A HREF = "#py_1">Overview of running LAMMPS from Python</A>
-<LI>11.2 <A HREF = "#py_2">Overview of using Python from a LAMMPS script</A> 
-<LI>11.3 <A HREF = "#py_3">Building LAMMPS as a shared library</A>
-<LI>11.4 <A HREF = "#py_4">Installing the Python wrapper into Python</A>
-<LI>11.5 <A HREF = "#py_5">Extending Python with MPI to run in parallel</A>
-<LI>11.6 <A HREF = "#py_6">Testing the Python-LAMMPS interface</A>
-<LI>11.7 <A HREF = "#py_7">Using LAMMPS from Python</A>
-<LI>11.8 <A HREF = "#py_8">Example Python scripts that use LAMMPS</A> 
-</UL>
-<P>If you are not familiar with it, <A HREF = "http://www.python.org">Python</A> is a
+In Python lingo, this is &#8220;embedding&#8221; Python in LAMMPS.</p>
+<p>This section describes how to do both.</p>
+<ul class="simple">
+<li>11.1 <a class="reference internal" href="#py-1"><span>Overview of running LAMMPS from Python</span></a></li>
+<li>11.2 <a class="reference internal" href="#py-2"><span>Overview of using Python from a LAMMPS script</span></a></li>
+<li>11.3 <a class="reference internal" href="#py-3"><span>Building LAMMPS as a shared library</span></a></li>
+<li>11.4 <a class="reference internal" href="#py-4"><span>Installing the Python wrapper into Python</span></a></li>
+<li>11.5 <a class="reference internal" href="#py-5"><span>Extending Python with MPI to run in parallel</span></a></li>
+<li>11.6 <a class="reference internal" href="#py-6"><span>Testing the Python-LAMMPS interface</span></a></li>
+<li>11.7 <a class="reference internal" href="#py-7"><span>Using LAMMPS from Python</span></a></li>
+<li>11.8 <a class="reference internal" href="#py-8"><span>Example Python scripts that use LAMMPS</span></a></li>
+</ul>
+<p>If you are not familiar with it, <a class="reference external" href="http://www.python.org">Python</a> is a
 powerful scripting and programming language which can essentially do
 anything that faster, lower-level languages like C or C++ can do, but
 typically with much fewer lines of code.  When used in embedded mode,
 Python can perform operations that the simplistic LAMMPS input script
-syntax cannot.  Python can be also be used as a "glue" language to
+syntax cannot.  Python can be also be used as a &#8220;glue&#8221; language to
 drive a program through its library interface, or to hook multiple
 pieces of software together, such as a simulation package plus a
 visualization package, or to run a coupled multiscale or multiphysics
-model.
-</P>
-<P>See <A HREF = "Section_howto.html#howto_10">Section_howto 10</A> of the manual and
+model.</p>
+<p>See <a class="reference internal" href="Section_howto.html#howto-10"><span>Section_howto 10</span></a> of the manual and
 the couple directory of the distribution for more ideas about coupling
-LAMMPS to other codes.  See <A HREF = "Section_howto.html#howto_19">Section_howto
-19</A> for a description of the LAMMPS
+LAMMPS to other codes.  See <a class="reference internal" href="Section_howto.html#howto-19"><span>Section_howto 19</span></a> for a description of the LAMMPS
 library interface provided in src/library.cpp and src/library.h, and
 how to extend it for your needs.  As described below, that interface
 is what is exposed to Python either when calling LAMMPS from Python or
 when calling Python from a LAMMPS input script and then calling back
 to LAMMPS from Python code.  The library interface is designed to be
 easy to add functions to.  Thus the Python interface to LAMMPS is also
-easy to extend as well.
-</P>
-<P>If you create interesting Python scripts that run LAMMPS or
+easy to extend as well.</p>
+<p>If you create interesting Python scripts that run LAMMPS or
 interesting Python functions that can be called from a LAMMPS input
-script, that you think would be useful to other users, please <A HREF = "http://lammps.sandia.gov/authors.html">email
-them to the developers</A>.  We can
-include them in the LAMMPS distribution.
-</P>
-<HR>
-
-<HR>
-
-<A NAME = "py_1"></A><H4>11.1 Overview of running LAMMPS from Python 
-</H4>
-<P>The LAMMPS distribution includes a python directory with all you need
+script, that you think would be useful to other users, please <a class="reference external" href="http://lammps.sandia.gov/authors.html">email them to the developers</a>.  We can
+include them in the LAMMPS distribution.</p>
+<div class="section" id="overview-of-running-lammps-from-python">
+<span id="py-1"></span><h2>11.1. Overview of running LAMMPS from Python<a class="headerlink" href="#overview-of-running-lammps-from-python" title="Permalink to this headline">¶</a></h2>
+<p>The LAMMPS distribution includes a python directory with all you need
 to run LAMMPS from Python.  The python/lammps.py file wraps the LAMMPS
 library interface, with one wrapper function per LAMMPS library
 function.  This file makes it is possible to do the following either
@@ -80,538 +209,506 @@ modify internal LAMMPS variables.  From a Python script you can do
 this in serial or parallel.  Running Python interactively in parallel
 does not generally work, unless you have a version of Python that
 extends standard Python to enable multiple instances of Python to read
-what you type.
-</P>
-<P>To do all of this, you must first build LAMMPS as a shared library,
+what you type.</p>
+<p>To do all of this, you must first build LAMMPS as a shared library,
 then insure that your Python can find the python/lammps.py file and
 the shared library.  These steps are explained in subsequent sections
 11.3 and 11.4.  Sections 11.5 and 11.6 discuss using MPI from a
 parallel Python program and how to test that you are ready to use
 LAMMPS from Python.  Section 11.7 lists all the functions in the
-current LAMMPS library interface and how to call them from Python.
-</P>
-<P>Section 11.8 gives some examples of coupling LAMMPS to other tools via
+current LAMMPS library interface and how to call them from Python.</p>
+<p>Section 11.8 gives some examples of coupling LAMMPS to other tools via
 Python.  For example, LAMMPS can easily be coupled to a GUI or other
 visualization tools that display graphs or animations in real time as
 LAMMPS runs.  Examples of such scripts are inlcluded in the python
-directory.
-</P>
-<P>Two advantages of using Python to run LAMMPS are how concise the
+directory.</p>
+<p>Two advantages of using Python to run LAMMPS are how concise the
 language is, and that it can be run interactively, enabling rapid
 development and debugging of programs.  If you use it to mostly invoke
 costly operations within LAMMPS, such as running a simulation for a
 reasonable number of timesteps, then the overhead cost of invoking
-LAMMPS thru Python will be negligible.
-</P>
-<P>The Python wrapper for LAMMPS uses the amazing and magical (to me)
-"ctypes" package in Python, which auto-generates the interface code
+LAMMPS thru Python will be negligible.</p>
+<p>The Python wrapper for LAMMPS uses the amazing and magical (to me)
+&#8220;ctypes&#8221; package in Python, which auto-generates the interface code
 needed between Python and a set of C interface routines for a library.
 Ctypes is part of standard Python for versions 2.5 and later.  You can
 check which version of Python you have installed, by simply typing
-"python" at a shell prompt.
-</P>
-<HR>
-
-<A NAME = "py_2"></A><H4>11.2 Overview of using Python from a LAMMPS script 
-</H4>
-<P>IMPORTANT NOTE: It is not currently possible to use the
-<A HREF = "python.html">python</A> command described in this section with Python 3,
+&#8220;python&#8221; at a shell prompt.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="overview-of-using-python-from-a-lammps-script">
+<span id="py-2"></span><h2>11.2. Overview of using Python from a LAMMPS script<a class="headerlink" href="#overview-of-using-python-from-a-lammps-script" title="Permalink to this headline">¶</a></h2>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">It is not currently possible to use the
+<a class="reference internal" href="python.html"><em>python</em></a> command described in this section with Python 3,
 only with Python 2.  The C API changed from Python 2 to 3 and the
-LAMMPS code is not compatible with both.
-</P>
-<P>LAMMPS has a <A HREF = "python.html">python</A> command which can be used in an
+LAMMPS code is not compatible with both.</p>
+</div>
+<p>LAMMPS has a <a class="reference internal" href="python.html"><em>python</em></a> command which can be used in an
 input script to define and execute a Python function that you write
 the code for.  The Python function can also be assigned to a LAMMPS
-python-style variable via the <A HREF = "variable.html">variable</A> command.  Each
+python-style variable via the <a class="reference internal" href="variable.html"><em>variable</em></a> command.  Each
 time the variable is evaluated, either in the LAMMPS input script
 itself, or by another LAMMPS command that uses the variable, this will
-trigger the Python function to be invoked.
-</P>
-<P>The Python code for the function can be included directly in the input
+trigger the Python function to be invoked.</p>
+<p>The Python code for the function can be included directly in the input
 script or in an auxiliary file.  The function can have arguments which
 are mapped to LAMMPS variables (also defined in the input script) and
 it can return a value to a LAMMPS variable.  This is thus a mechanism
 for your input script to pass information to a piece of Python code,
 ask Python to execute the code, and return information to your input
-script.
-</P>
-<P>Note that a Python function can be arbitrarily complex.  It can import
+script.</p>
+<p>Note that a Python function can be arbitrarily complex.  It can import
 other Python modules, instantiate Python classes, call other Python
 functions, etc.  The Python code that you provide can contain more
 code than the single function.  It can contain other functions or
 Python classes, as well as global variables or other mechanisms for
-storing state between calls from LAMMPS to the function.
-</P>
-<P>The Python function you provide can consist of "pure" Python code that
+storing state between calls from LAMMPS to the function.</p>
+<p>The Python function you provide can consist of &#8220;pure&#8221; Python code that
 only performs operations provided by standard Python.  However, the
-Python function can also "call back" to LAMMPS through its
+Python function can also &#8220;call back&#8221; to LAMMPS through its
 Python-wrapped library interface, in the manner described in the
 previous section 11.1.  This means it can issue LAMMPS input script
 commands or query and set internal LAMMPS state.  As an example, this
 can be useful in an input script to create a more complex loop with
 branching logic, than can be created using the simple looping and
-brancing logic enabled by the <A HREF = "next.html">next</A> and <A HREF = "if.html">if</A>
-commands.
-</P>
-<P>See the <A HREF = "python.html">python</A> doc page and the <A HREF = "variable.html">variable</A>
+brancing logic enabled by the <a class="reference internal" href="next.html"><em>next</em></a> and <a class="reference internal" href="if.html"><em>if</em></a>
+commands.</p>
+<p>See the <a class="reference internal" href="python.html"><em>python</em></a> doc page and the <a class="reference internal" href="variable.html"><em>variable</em></a>
 doc page for its python-style variables for more info, including
 examples of Python code you can write for both pure Python operations
-and callbacks to LAMMPS.
-</P>
-<P>To run pure Python code from LAMMPS, you only need to build LAMMPS
-with the PYTHON package installed:
-</P>
-<P>make yes-python
-make machine
-</P>
-<P>Note that this will link LAMMPS with the Python library on your
+and callbacks to LAMMPS.</p>
+<p>To run pure Python code from LAMMPS, you only need to build LAMMPS
+with the PYTHON package installed:</p>
+<p>make yes-python
+make machine</p>
+<p>Note that this will link LAMMPS with the Python library on your
 system, which typically requires several auxiliary system libraries to
 also be linked.  The list of these libraries and the paths to find
 them are specified in the lib/python/Makefile.lammps file.  You need
 to insure that file contains the correct information for your version
 of Python and your machine to successfully build LAMMPS.  See the
-lib/python/README file for more info.
-</P>
-<P>If you want to write Python code with callbacks to LAMMPS, then you
+lib/python/README file for more info.</p>
+<p>If you want to write Python code with callbacks to LAMMPS, then you
 must also follow the steps overviewed in the preceeding section (11.1)
 for running LAMMPS from Python.  I.e. you must build LAMMPS as a
 shared library and insure that Python can find the python/lammps.py
-file and the shared library.
-</P>
-<HR>
-
-<A NAME = "py_3"></A><H4>11.3 Building LAMMPS as a shared library 
-</H4>
-<P>Instructions on how to build LAMMPS as a shared library are given in
-<A HREF = "Section_start.html#start_5">Section_start 5</A>.  A shared library is one
+file and the shared library.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="building-lammps-as-a-shared-library">
+<span id="py-3"></span><h2>11.3. Building LAMMPS as a shared library<a class="headerlink" href="#building-lammps-as-a-shared-library" title="Permalink to this headline">¶</a></h2>
+<p>Instructions on how to build LAMMPS as a shared library are given in
+<a class="reference internal" href="Section_start.html#start-5"><span>Section_start 5</span></a>.  A shared library is one
 that is dynamically loadable, which is what Python requires to wrap
-LAMMPS.  On Linux this is a library file that ends in ".so", not ".a".
-</P>
-<P>>From the src directory, type
-</P>
-<PRE>make foo mode=shlib 
-</PRE>
-<P>where foo is the machine target name, such as linux or g++ or serial.
+LAMMPS.  On Linux this is a library file that ends in &#8221;.so&#8221;, not &#8221;.a&#8221;.</p>
+<p>&gt;From the src directory, type</p>
+<div class="highlight-python"><div class="highlight"><pre>make foo mode=shlib
+</pre></div>
+</div>
+<p>where foo is the machine target name, such as linux or g++ or serial.
 This should create the file liblammps_foo.so in the src directory, as
 well as a soft link liblammps.so, which is what the Python wrapper will
 load by default.  Note that if you are building multiple machine
 versions of the shared library, the soft link is always set to the
-most recently built version.
-</P>
-<P>If this fails, see <A HREF = "Section_start.html#start_5">Section_start 5</A> for
+most recently built version.</p>
+<p>If this fails, see <a class="reference internal" href="Section_start.html#start-5"><span>Section_start 5</span></a> for
 more details, especially if your LAMMPS build uses auxiliary libraries
 like MPI or FFTW which may not be built as shared libraries on your
-system.
-</P>
-<HR>
-
-<A NAME = "py_4"></A><H4>11.4 Installing the Python wrapper into Python 
-</H4>
-<P>For Python to invoke LAMMPS, there are 2 files it needs to know about:
-</P>
-<UL><LI>python/lammps.py
-<LI>src/liblammps.so 
-</UL>
-<P>Lammps.py is the Python wrapper on the LAMMPS library interface.
+system.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="installing-the-python-wrapper-into-python">
+<span id="py-4"></span><h2>11.4. Installing the Python wrapper into Python<a class="headerlink" href="#installing-the-python-wrapper-into-python" title="Permalink to this headline">¶</a></h2>
+<p>For Python to invoke LAMMPS, there are 2 files it needs to know about:</p>
+<ul class="simple">
+<li>python/lammps.py</li>
+<li>src/liblammps.so</li>
+</ul>
+<p>Lammps.py is the Python wrapper on the LAMMPS library interface.
 Liblammps.so is the shared LAMMPS library that Python loads, as
-described above.
-</P>
-<P>You can insure Python can find these files in one of two ways:
-</P>
-<UL><LI>set two environment variables
-<LI>run the python/install.py script 
-</UL>
-<P>If you set the paths to these files as environment variables, you only
+described above.</p>
+<p>You can insure Python can find these files in one of two ways:</p>
+<ul class="simple">
+<li>set two environment variables</li>
+<li>run the python/install.py script</li>
+</ul>
+<p>If you set the paths to these files as environment variables, you only
 have to do it once.  For the csh or tcsh shells, add something like
-this to your ~/.cshrc file, one line for each of the two files:
-</P>
-<PRE>setenv PYTHONPATH $<I>PYTHONPATH</I>:/home/sjplimp/lammps/python
-setenv LD_LIBRARY_PATH $<I>LD_LIBRARY_PATH</I>:/home/sjplimp/lammps/src 
-</PRE>
-<P>If you use the python/install.py script, you need to invoke it every
+this to your ~/.cshrc file, one line for each of the two files:</p>
+<div class="highlight-python"><div class="highlight"><pre>setenv PYTHONPATH $*PYTHONPATH*:/home/sjplimp/lammps/python
+setenv LD_LIBRARY_PATH $*LD_LIBRARY_PATH*:/home/sjplimp/lammps/src
+</pre></div>
+</div>
+<p>If you use the python/install.py script, you need to invoke it every
 time you rebuild LAMMPS (as a shared library) or make changes to the
-python/lammps.py file.
-</P>
-<P>You can invoke install.py from the python directory as
-</P>
-<PRE>% python install.py [libdir] [pydir] 
-</PRE>
-<P>The optional libdir is where to copy the LAMMPS shared library to; the
+python/lammps.py file.</p>
+<p>You can invoke install.py from the python directory as</p>
+<div class="highlight-python"><div class="highlight"><pre>% python install.py [libdir] [pydir]
+</pre></div>
+</div>
+<p>The optional libdir is where to copy the LAMMPS shared library to; the
 default is /usr/local/lib.  The optional pydir is where to copy the
 lammps.py file to; the default is the site-packages directory of the
-version of Python that is running the install script.
-</P>
-<P>Note that libdir must be a location that is in your default
+version of Python that is running the install script.</p>
+<p>Note that libdir must be a location that is in your default
 LD_LIBRARY_PATH, like /usr/local/lib or /usr/lib.  And pydir must be a
 location that Python looks in by default for imported modules, like
 its site-packages dir.  If you want to copy these files to
 non-standard locations, such as within your own user space, you will
 need to set your PYTHONPATH and LD_LIBRARY_PATH environment variables
-accordingly, as above.
-</P>
-<P>If the install.py script does not allow you to copy files into system
-directories, prefix the python command with "sudo".  If you do this,
+accordingly, as above.</p>
+<p>If the install.py script does not allow you to copy files into system
+directories, prefix the python command with &#8220;sudo&#8221;.  If you do this,
 make sure that the Python that root runs is the same as the Python you
-run.  E.g. you may need to do something like
-</P>
-<PRE>% sudo /usr/local/bin/python install.py [libdir] [pydir] 
-</PRE>
-<P>You can also invoke install.py from the make command in the src
-directory as
-</P>
-<PRE>% make install-python 
-</PRE>
-<P>In this mode you cannot append optional arguments.  Again, you may
-need to prefix this with "sudo".  In this mode you cannot control
-which Python is invoked by root.
-</P>
-<P>Note that if you want Python to be able to load different versions of
-the LAMMPS shared library (see <A HREF = "#py_5">this section</A> below), you will
+run.  E.g. you may need to do something like</p>
+<div class="highlight-python"><div class="highlight"><pre>% sudo /usr/local/bin/python install.py [libdir] [pydir]
+</pre></div>
+</div>
+<p>You can also invoke install.py from the make command in the src
+directory as</p>
+<div class="highlight-python"><div class="highlight"><pre>% make install-python
+</pre></div>
+</div>
+<p>In this mode you cannot append optional arguments.  Again, you may
+need to prefix this with &#8220;sudo&#8221;.  In this mode you cannot control
+which Python is invoked by root.</p>
+<p>Note that if you want Python to be able to load different versions of
+the LAMMPS shared library (see <a class="reference internal" href="#py-5"><span>this section</span></a> below), you will
 need to manually copy files like liblammps_g++.so into the appropriate
 system directory.  This is not needed if you set the LD_LIBRARY_PATH
-environment variable as described above.
-</P>
-<HR>
-
-<A NAME = "py_5"></A><H4>11.5 Extending Python with MPI to run in parallel 
-</H4>
-<P>If you wish to run LAMMPS in parallel from Python, you need to extend
+environment variable as described above.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="extending-python-with-mpi-to-run-in-parallel">
+<span id="py-5"></span><h2>11.5. Extending Python with MPI to run in parallel<a class="headerlink" href="#extending-python-with-mpi-to-run-in-parallel" title="Permalink to this headline">¶</a></h2>
+<p>If you wish to run LAMMPS in parallel from Python, you need to extend
 your Python with an interface to MPI.  This also allows you to
-make MPI calls directly from Python in your script, if you desire.
-</P>
-<P>There are several Python packages available that purport to wrap MPI
-as a library and allow MPI functions to be called from Python.
-</P>
-<P>These include
-</P>
-<UL><LI><A HREF = "http://pympi.sourceforge.net/">pyMPI</A>
-<LI><A HREF = "http://code.google.com/p/maroonmpi/">maroonmpi</A>
-<LI><A HREF = "http://code.google.com/p/mpi4py/">mpi4py</A>
-<LI><A HREF = "http://nbcr.sdsc.edu/forum/viewtopic.php?t=89&sid=c997fefc3933bd66204875b436940f16">myMPI</A>
-<LI><A HREF = "http://code.google.com/p/pypar">Pypar</A> 
-</UL>
-<P>All of these except pyMPI work by wrapping the MPI library and
+make MPI calls directly from Python in your script, if you desire.</p>
+<p>There are several Python packages available that purport to wrap MPI
+as a library and allow MPI functions to be called from Python.</p>
+<p>These include</p>
+<ul class="simple">
+<li><a class="reference external" href="http://pympi.sourceforge.net/">pyMPI</a></li>
+<li><a class="reference external" href="http://code.google.com/p/maroonmpi/">maroonmpi</a></li>
+<li><a class="reference external" href="http://code.google.com/p/mpi4py/">mpi4py</a></li>
+<li><a class="reference external" href="http://nbcr.sdsc.edu/forum/viewtopic.php?t=89&amp;sid=c997fefc3933bd66204875b436940f16">myMPI</a></li>
+<li><a class="reference external" href="http://code.google.com/p/pypar">Pypar</a></li>
+</ul>
+<p>All of these except pyMPI work by wrapping the MPI library and
 exposing (some portion of) its interface to your Python script.  This
 means Python cannot be used interactively in parallel, since they do
 not address the issue of interactive input to multiple instances of
 Python running on different processors.  The one exception is pyMPI,
 which alters the Python interpreter to address this issue, and (I
-believe) creates a new alternate executable (in place of "python"
-itself) as a result.
-</P>
-<P>In principle any of these Python/MPI packages should work to invoke
+believe) creates a new alternate executable (in place of &#8220;python&#8221;
+itself) as a result.</p>
+<p>In principle any of these Python/MPI packages should work to invoke
 LAMMPS in parallel and to make MPI calls themselves from a Python
 script which is itself running in parallel.  However, when I
 downloaded and looked at a few of them, their documentation was
-incomplete and I had trouble with their installation.  It's not clear
+incomplete and I had trouble with their installation.  It&#8217;s not clear
 if some of the packages are still being actively developed and
-supported.
-</P>
-<P>The one I recommend, since I have successfully used it with LAMMPS, is
-Pypar.  Pypar requires the ubiquitous <A HREF = "http://numpy.scipy.org">Numpy
-package</A> be installed in your Python.  After
-launching python, type
-</P>
-<PRE>import numpy 
-</PRE>
-<P>to see if it is installed.  If not, here is how to install it (version
+supported.</p>
+<p>The one I recommend, since I have successfully used it with LAMMPS, is
+Pypar.  Pypar requires the ubiquitous <a class="reference external" href="http://numpy.scipy.org">Numpy package</a> be installed in your Python.  After
+launching python, type</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="kn">import</span> <span class="nn">numpy</span>
+</pre></div>
+</div>
+<p>to see if it is installed.  If not, here is how to install it (version
 1.3.0b1 as of April 2009).  Unpack the numpy tarball and from its
-top-level directory, type
-</P>
-<PRE>python setup.py build
-sudo python setup.py install 
-</PRE>
-<P>The "sudo" is only needed if required to copy Numpy files into your
-Python distribution's site-packages directory.
-</P>
-<P>To install Pypar (version pypar-2.1.4_94 as of Aug 2012), unpack it
-and from its "source" directory, type
-</P>
-<PRE>python setup.py build
-sudo python setup.py install 
-</PRE>
-<P>Again, the "sudo" is only needed if required to copy Pypar files into
-your Python distribution's site-packages directory.
-</P>
-<P>If you have successully installed Pypar, you should be able to run
-Python and type
-</P>
-<PRE>import pypar 
-</PRE>
-<P>without error.  You should also be able to run python in parallel
-on a simple test script
-</P>
-<PRE>% mpirun -np 4 python test.py 
-</PRE>
-<P>where test.py contains the lines
-</P>
-<PRE>import pypar
-print "Proc %d out of %d procs" % (pypar.rank(),pypar.size()) 
-</PRE>
-<P>and see one line of output for each processor you run on.
-</P>
-<P>IMPORTANT NOTE: To use Pypar and LAMMPS in parallel from Python, you
+top-level directory, type</p>
+<div class="highlight-python"><div class="highlight"><pre>python setup.py build
+sudo python setup.py install
+</pre></div>
+</div>
+<p>The &#8220;sudo&#8221; is only needed if required to copy Numpy files into your
+Python distribution&#8217;s site-packages directory.</p>
+<p>To install Pypar (version pypar-2.1.4_94 as of Aug 2012), unpack it
+and from its &#8220;source&#8221; directory, type</p>
+<div class="highlight-python"><div class="highlight"><pre>python setup.py build
+sudo python setup.py install
+</pre></div>
+</div>
+<p>Again, the &#8220;sudo&#8221; is only needed if required to copy Pypar files into
+your Python distribution&#8217;s site-packages directory.</p>
+<p>If you have successully installed Pypar, you should be able to run
+Python and type</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="kn">import</span> <span class="nn">pypar</span>
+</pre></div>
+</div>
+<p>without error.  You should also be able to run python in parallel
+on a simple test script</p>
+<div class="highlight-python"><div class="highlight"><pre>% mpirun -np 4 python test.py
+</pre></div>
+</div>
+<p>where test.py contains the lines</p>
+<div class="highlight-python"><div class="highlight"><pre>import pypar
+print &quot;Proc %d out of %d procs&quot; % (pypar.rank(),pypar.size())
+</pre></div>
+</div>
+<p>and see one line of output for each processor you run on.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">To use Pypar and LAMMPS in parallel from Python, you
 must insure both are using the same version of MPI.  If you only have
 one MPI installed on your system, this is not an issue, but it can be
 if you have multiple MPIs.  Your LAMMPS build is explicit about which
 MPI it is using, since you specify the details in your lo-level
-src/MAKE/Makefile.foo file.  Pypar uses the "mpicc" command to find
+src/MAKE/Makefile.foo file.  Pypar uses the &#8220;mpicc&#8221; command to find
 information about the MPI it uses to build against.  And it tries to
-load "libmpi.so" from the LD_LIBRARY_PATH.  This may or may not find
+load &#8220;libmpi.so&#8221; from the LD_LIBRARY_PATH.  This may or may not find
 the MPI library that LAMMPS is using.  If you have problems running
 both Pypar and LAMMPS together, this is an issue you may need to
 address, e.g. by moving other MPI installations so that Pypar finds
-the right one.
-</P>
-<HR>
-
-<A NAME = "py_6"></A><H4>11.6 Testing the Python-LAMMPS interface 
-</H4>
-<P>To test if LAMMPS is callable from Python, launch Python interactively
-and type:
-</P>
-<PRE>>>> from lammps import lammps
->>> lmp = lammps() 
-</PRE>
-<P>If you get no errors, you're ready to use LAMMPS from Python.  If the
-2nd command fails, the most common error to see is
-</P>
-<PRE>OSError: Could not load LAMMPS dynamic library 
-</PRE>
-<P>which means Python was unable to load the LAMMPS shared library.  This
-typically occurs if the system can't find the LAMMPS shared library or
+the right one.</p>
+</div>
+<hr class="docutils" />
+</div>
+<div class="section" id="testing-the-python-lammps-interface">
+<span id="py-6"></span><h2>11.6. Testing the Python-LAMMPS interface<a class="headerlink" href="#testing-the-python-lammps-interface" title="Permalink to this headline">¶</a></h2>
+<p>To test if LAMMPS is callable from Python, launch Python interactively
+and type:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="gp">&gt;&gt;&gt; </span><span class="kn">from</span> <span class="nn">lammps</span> <span class="kn">import</span> <span class="n">lammps</span>
+<span class="gp">&gt;&gt;&gt; </span><span class="n">lmp</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">()</span>
+</pre></div>
+</div>
+<p>If you get no errors, you&#8217;re ready to use LAMMPS from Python.  If the
+2nd command fails, the most common error to see is</p>
+<div class="highlight-python"><div class="highlight"><pre>OSError: Could not load LAMMPS dynamic library
+</pre></div>
+</div>
+<p>which means Python was unable to load the LAMMPS shared library.  This
+typically occurs if the system can&#8217;t find the LAMMPS shared library or
 one of the auxiliary shared libraries it depends on, or if something
 about the library is incompatible with your Python.  The error message
-should give you an indication of what went wrong.
-</P>
-<P>You can also test the load directly in Python as follows, without
-first importing from the lammps.py file:
-</P>
-<PRE>>>> from ctypes import CDLL
->>> CDLL("liblammps.so") 
-</PRE>
-<P>If an error occurs, carefully go thru the steps in <A HREF = "Section_start.html#start_5">Section_start
-5</A> and above about building a shared
+should give you an indication of what went wrong.</p>
+<p>You can also test the load directly in Python as follows, without
+first importing from the lammps.py file:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="gp">&gt;&gt;&gt; </span><span class="kn">from</span> <span class="nn">ctypes</span> <span class="kn">import</span> <span class="n">CDLL</span>
+<span class="gp">&gt;&gt;&gt; </span><span class="n">CDLL</span><span class="p">(</span><span class="s">&quot;liblammps.so&quot;</span><span class="p">)</span>
+</pre></div>
+</div>
+<p>If an error occurs, carefully go thru the steps in <a class="reference internal" href="Section_start.html#start-5"><span>Section_start 5</span></a> and above about building a shared
 library and about insuring Python can find the necessary two files
-it needs.
-</P>
-<H5><B>Test LAMMPS and Python in serial:</B> 
-</H5>
-<P>To run a LAMMPS test in serial, type these lines into Python
-interactively from the bench directory:
-</P>
-<PRE>>>> from lammps import lammps
->>> lmp = lammps()
->>> lmp.file("in.lj") 
-</PRE>
-<P>Or put the same lines in the file test.py and run it as
-</P>
-<PRE>% python test.py 
-</PRE>
-<P>Either way, you should see the results of running the in.lj benchmark
+it needs.</p>
+<div class="section" id="test-lammps-and-python-in-serial">
+<h3>11.6.1. <strong>Test LAMMPS and Python in serial:</strong><a class="headerlink" href="#test-lammps-and-python-in-serial" title="Permalink to this headline">¶</a></h3>
+<p>To run a LAMMPS test in serial, type these lines into Python
+interactively from the bench directory:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="gp">&gt;&gt;&gt; </span><span class="kn">from</span> <span class="nn">lammps</span> <span class="kn">import</span> <span class="n">lammps</span>
+<span class="gp">&gt;&gt;&gt; </span><span class="n">lmp</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">()</span>
+<span class="gp">&gt;&gt;&gt; </span><span class="n">lmp</span><span class="o">.</span><span class="n">file</span><span class="p">(</span><span class="s">&quot;in.lj&quot;</span><span class="p">)</span>
+</pre></div>
+</div>
+<p>Or put the same lines in the file test.py and run it as</p>
+<div class="highlight-python"><div class="highlight"><pre>% python test.py
+</pre></div>
+</div>
+<p>Either way, you should see the results of running the in.lj benchmark
 on a single processor appear on the screen, the same as if you had
-typed something like:
-</P>
-<PRE>lmp_g++ < in.lj 
-</PRE>
-<H5><B>Test LAMMPS and Python in parallel:</B> 
-</H5>
-<P>To run LAMMPS in parallel, assuming you have installed the
-<A HREF = "http://datamining.anu.edu.au/~ole/pypar">Pypar</A> package as discussed
-above, create a test.py file containing these lines:
-</P>
-<PRE>import pypar
+typed something like:</p>
+<div class="highlight-python"><div class="highlight"><pre>lmp_g++ &lt; in.lj
+</pre></div>
+</div>
+</div>
+<div class="section" id="test-lammps-and-python-in-parallel">
+<h3>11.6.2. <strong>Test LAMMPS and Python in parallel:</strong><a class="headerlink" href="#test-lammps-and-python-in-parallel" title="Permalink to this headline">¶</a></h3>
+<p>To run LAMMPS in parallel, assuming you have installed the
+<a class="reference external" href="http://datamining.anu.edu.au/~ole/pypar">Pypar</a> package as discussed
+above, create a test.py file containing these lines:</p>
+<div class="highlight-python"><div class="highlight"><pre>import pypar
 from lammps import lammps
 lmp = lammps()
-lmp.file("in.lj")
-print "Proc %d out of %d procs has" % (pypar.rank(),pypar.size()),lmp
-pypar.finalize() 
-</PRE>
-<P>You can then run it in parallel as:
-</P>
-<PRE>% mpirun -np 4 python test.py 
-</PRE>
-<P>and you should see the same output as if you had typed
-</P>
-<PRE>% mpirun -np 4 lmp_g++ < in.lj 
-</PRE>
-<P>Note that if you leave out the 3 lines from test.py that specify Pypar
+lmp.file(&quot;in.lj&quot;)
+print &quot;Proc %d out of %d procs has&quot; % (pypar.rank(),pypar.size()),lmp
+pypar.finalize()
+</pre></div>
+</div>
+<p>You can then run it in parallel as:</p>
+<div class="highlight-python"><div class="highlight"><pre>% mpirun -np 4 python test.py
+</pre></div>
+</div>
+<p>and you should see the same output as if you had typed</p>
+<div class="highlight-python"><div class="highlight"><pre>% mpirun -np 4 lmp_g++ &lt; in.lj
+</pre></div>
+</div>
+<p>Note that if you leave out the 3 lines from test.py that specify Pypar
 commands you will instantiate and run LAMMPS independently on each of
 the P processors specified in the mpirun command.  In this case you
 should get 4 sets of output, each showing that a LAMMPS run was made
 on a single processor, instead of one set of output showing that
 LAMMPS ran on 4 processors.  If the 1-processor outputs occur, it
-means that Pypar is not working correctly.
-</P>
-<P>Also note that once you import the PyPar module, Pypar initializes MPI
+means that Pypar is not working correctly.</p>
+<p>Also note that once you import the PyPar module, Pypar initializes MPI
 for you, and you can use MPI calls directly in your Python script, as
 described in the Pypar documentation.  The last line of your Python
 script should be pypar.finalize(), to insure MPI is shut down
-correctly.
-</P>
-<H5><B>Running Python scripts:</B> 
-</H5>
-<P>Note that any Python script (not just for LAMMPS) can be invoked in
-one of several ways:
-</P>
-<PRE>% python foo.script
+correctly.</p>
+</div>
+<div class="section" id="running-python-scripts">
+<h3>11.6.3. <strong>Running Python scripts:</strong><a class="headerlink" href="#running-python-scripts" title="Permalink to this headline">¶</a></h3>
+<p>Note that any Python script (not just for LAMMPS) can be invoked in
+one of several ways:</p>
+<div class="highlight-python"><div class="highlight"><pre>% python foo.script
 % python -i foo.script
-% foo.script 
-</PRE>
-<P>The last command requires that the first line of the script be
-something like this:
-</P>
-<PRE>#!/usr/local/bin/python 
-#!/usr/local/bin/python -i 
-</PRE>
-<P>where the path points to where you have Python installed, and that you
-have made the script file executable:
-</P>
-<PRE>% chmod +x foo.script 
-</PRE>
-<P>Without the "-i" flag, Python will exit when the script finishes.
-With the "-i" flag, you will be left in the Python interpreter when
+% foo.script
+</pre></div>
+</div>
+<p>The last command requires that the first line of the script be
+something like this:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="c">#!/usr/local/bin/python</span>
+<span class="c">#!/usr/local/bin/python -i</span>
+</pre></div>
+</div>
+<p>where the path points to where you have Python installed, and that you
+have made the script file executable:</p>
+<div class="highlight-python"><div class="highlight"><pre>% chmod +x foo.script
+</pre></div>
+</div>
+<p>Without the &#8220;-i&#8221; flag, Python will exit when the script finishes.
+With the &#8220;-i&#8221; flag, you will be left in the Python interpreter when
 the script finishes, so you can type subsequent commands.  As
 mentioned above, you can only run Python interactively when running
-Python on a single processor, not in parallel.
-</P>
-<HR>
-
-<HR>
-
-<A NAME = "py_7"></A><H4>11.7 Using LAMMPS from Python 
-</H4>
-<P>As described above, the Python interface to LAMMPS consists of a
-Python "lammps" module, the source code for which is in
-python/lammps.py, which creates a "lammps" object, with a set of
+Python on a single processor, not in parallel.</p>
+</div>
+</div>
+<div class="section" id="using-lammps-from-python">
+<span id="py-7"></span><h2>11.7. Using LAMMPS from Python<a class="headerlink" href="#using-lammps-from-python" title="Permalink to this headline">¶</a></h2>
+<p>As described above, the Python interface to LAMMPS consists of a
+Python &#8220;lammps&#8221; module, the source code for which is in
+python/lammps.py, which creates a &#8220;lammps&#8221; object, with a set of
 methods that can be invoked on that object.  The sample Python code
-below assumes you have first imported the "lammps" module in your
-Python script, as follows:
-</P>
-<PRE>from lammps import lammps 
-</PRE>
-<P>These are the methods defined by the lammps module.  If you look at
+below assumes you have first imported the &#8220;lammps&#8221; module in your
+Python script, as follows:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="kn">from</span> <span class="nn">lammps</span> <span class="kn">import</span> <span class="n">lammps</span>
+</pre></div>
+</div>
+<p>These are the methods defined by the lammps module.  If you look at
 the files src/library.cpp and src/library.h you will see that they
 correspond one-to-one with calls you can make to the LAMMPS library
-from a C++ or C or Fortran program.
-</P>
-<PRE>lmp = lammps()           # create a LAMMPS object using the default liblammps.so library
-lmp = lammps(ptr=lmpptr) # ditto, but use lmpptr as previously created LAMMPS object
-lmp = lammps("g++")      # create a LAMMPS object using the liblammps_g++.so library
-lmp = lammps("",list)    # ditto, with command-line args, e.g. list = ["-echo","screen"]
-lmp = lammps("g++",list) 
-</PRE>
-<PRE>lmp.close()              # destroy a LAMMPS object 
-</PRE>
-<PRE>lmp.file(file)           # run an entire input script, file = "in.lj"
-lmp.command(cmd)         # invoke a single LAMMPS command, cmd = "run 100" 
-</PRE>
-<PRE>xlo = lmp.extract_global(name,type)  # extract a global quantity
-                                     # name = "boxxlo", "nlocal", etc
-				     # type = 0 = int
-				     #        1 = double 
-</PRE>
-<PRE>coords = lmp.extract_atom(name,type)      # extract a per-atom quantity
-                                          # name = "x", "type", etc
-				          # type = 0 = vector of ints
-				          #        1 = array of ints
-				          #        2 = vector of doubles
-				          #        3 = array of doubles 
-</PRE>
-<PRE>eng = lmp.extract_compute(id,style,type)  # extract value(s) from a compute
-v3 = lmp.extract_fix(id,style,type,i,j)   # extract value(s) from a fix
-                                          # id = ID of compute or fix
-					  # style = 0 = global data
-					  #	    1 = per-atom data
-					  #         2 = local data
-					  # type = 0 = scalar
-					  #	   1 = vector
-					  #        2 = array
-					  # i,j = indices of value in global vector or array 
-</PRE>
-<PRE>var = lmp.extract_variable(name,group,flag)  # extract value(s) from a variable
-	                                     # name = name of variable
-					     # group = group ID (ignored for equal-style variables)
-					     # flag = 0 = equal-style variable
-					     #        1 = atom-style variable 
-</PRE>
-<PRE>flag = lmp.set_variable(name,value)       # set existing named string-style variable to value, flag = 0 if successful
-natoms = lmp.get_natoms()                 # total # of atoms as int
-data = lmp.gather_atoms(name,type,count)  # return atom attribute of all atoms gathered into data, ordered by atom ID
-                                          # name = "x", "charge", "type", etc
-                                          # count = # of per-atom values, 1 or 3, etc
-lmp.scatter_atoms(name,type,count,data)   # scatter atom attribute of all atoms from data, ordered by atom ID
-                                          # name = "x", "charge", "type", etc
-                                          # count = # of per-atom values, 1 or 3, etc 
-</PRE>
-<HR>
-
-<P>IMPORTANT NOTE: Currently, the creation of a LAMMPS object from within
+from a C++ or C or Fortran program.</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">lmp</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">()</span>           <span class="c"># create a LAMMPS object using the default liblammps.so library</span>
+<span class="n">lmp</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">(</span><span class="n">ptr</span><span class="o">=</span><span class="n">lmpptr</span><span class="p">)</span> <span class="c"># ditto, but use lmpptr as previously created LAMMPS object</span>
+<span class="n">lmp</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">(</span><span class="s">&quot;g++&quot;</span><span class="p">)</span>      <span class="c"># create a LAMMPS object using the liblammps_g++.so library</span>
+<span class="n">lmp</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">(</span><span class="s">&quot;&quot;</span><span class="p">,</span><span class="nb">list</span><span class="p">)</span>    <span class="c"># ditto, with command-line args, e.g. list = [&quot;-echo&quot;,&quot;screen&quot;]</span>
+<span class="n">lmp</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">(</span><span class="s">&quot;g++&quot;</span><span class="p">,</span><span class="nb">list</span><span class="p">)</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">lmp</span><span class="o">.</span><span class="n">close</span><span class="p">()</span>              <span class="c"># destroy a LAMMPS object</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">lmp</span><span class="o">.</span><span class="n">file</span><span class="p">(</span><span class="nb">file</span><span class="p">)</span>           <span class="c"># run an entire input script, file = &quot;in.lj&quot;</span>
+<span class="n">lmp</span><span class="o">.</span><span class="n">command</span><span class="p">(</span><span class="n">cmd</span><span class="p">)</span>         <span class="c"># invoke a single LAMMPS command, cmd = &quot;run 100&quot;</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">xlo</span> <span class="o">=</span> <span class="n">lmp</span><span class="o">.</span><span class="n">extract_global</span><span class="p">(</span><span class="n">name</span><span class="p">,</span><span class="nb">type</span><span class="p">)</span>  <span class="c"># extract a global quantity</span>
+                                     <span class="c"># name = &quot;boxxlo&quot;, &quot;nlocal&quot;, etc</span>
+                                  <span class="c"># type = 0 = int</span>
+                                  <span class="c">#        1 = double</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">coords</span> <span class="o">=</span> <span class="n">lmp</span><span class="o">.</span><span class="n">extract_atom</span><span class="p">(</span><span class="n">name</span><span class="p">,</span><span class="nb">type</span><span class="p">)</span>      <span class="c"># extract a per-atom quantity</span>
+                                          <span class="c"># name = &quot;x&quot;, &quot;type&quot;, etc</span>
+                                       <span class="c"># type = 0 = vector of ints</span>
+                                       <span class="c">#        1 = array of ints</span>
+                                       <span class="c">#        2 = vector of doubles</span>
+                                       <span class="c">#        3 = array of doubles</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">eng</span> <span class="o">=</span> <span class="n">lmp</span><span class="o">.</span><span class="n">extract_compute</span><span class="p">(</span><span class="nb">id</span><span class="p">,</span><span class="n">style</span><span class="p">,</span><span class="nb">type</span><span class="p">)</span>  <span class="c"># extract value(s) from a compute</span>
+<span class="n">v3</span> <span class="o">=</span> <span class="n">lmp</span><span class="o">.</span><span class="n">extract_fix</span><span class="p">(</span><span class="nb">id</span><span class="p">,</span><span class="n">style</span><span class="p">,</span><span class="nb">type</span><span class="p">,</span><span class="n">i</span><span class="p">,</span><span class="n">j</span><span class="p">)</span>   <span class="c"># extract value(s) from a fix</span>
+                                          <span class="c"># id = ID of compute or fix</span>
+                                       <span class="c"># style = 0 = global data</span>
+                                       <span class="c">#         1 = per-atom data</span>
+                                       <span class="c">#         2 = local data</span>
+                                       <span class="c"># type = 0 = scalar</span>
+                                       <span class="c">#        1 = vector</span>
+                                       <span class="c">#        2 = array</span>
+                                       <span class="c"># i,j = indices of value in global vector or array</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">var</span> <span class="o">=</span> <span class="n">lmp</span><span class="o">.</span><span class="n">extract_variable</span><span class="p">(</span><span class="n">name</span><span class="p">,</span><span class="n">group</span><span class="p">,</span><span class="n">flag</span><span class="p">)</span>  <span class="c"># extract value(s) from a variable</span>
+                                          <span class="c"># name = name of variable</span>
+                                          <span class="c"># group = group ID (ignored for equal-style variables)</span>
+                                          <span class="c"># flag = 0 = equal-style variable</span>
+                                          <span class="c">#        1 = atom-style variable</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">flag</span> <span class="o">=</span> <span class="n">lmp</span><span class="o">.</span><span class="n">set_variable</span><span class="p">(</span><span class="n">name</span><span class="p">,</span><span class="n">value</span><span class="p">)</span>       <span class="c"># set existing named string-style variable to value, flag = 0 if successful</span>
+<span class="n">natoms</span> <span class="o">=</span> <span class="n">lmp</span><span class="o">.</span><span class="n">get_natoms</span><span class="p">()</span>                 <span class="c"># total # of atoms as int</span>
+<span class="n">data</span> <span class="o">=</span> <span class="n">lmp</span><span class="o">.</span><span class="n">gather_atoms</span><span class="p">(</span><span class="n">name</span><span class="p">,</span><span class="nb">type</span><span class="p">,</span><span class="n">count</span><span class="p">)</span>  <span class="c"># return atom attribute of all atoms gathered into data, ordered by atom ID</span>
+                                          <span class="c"># name = &quot;x&quot;, &quot;charge&quot;, &quot;type&quot;, etc</span>
+                                          <span class="c"># count = # of per-atom values, 1 or 3, etc</span>
+<span class="n">lmp</span><span class="o">.</span><span class="n">scatter_atoms</span><span class="p">(</span><span class="n">name</span><span class="p">,</span><span class="nb">type</span><span class="p">,</span><span class="n">count</span><span class="p">,</span><span class="n">data</span><span class="p">)</span>   <span class="c"># scatter atom attribute of all atoms from data, ordered by atom ID</span>
+                                          <span class="c"># name = &quot;x&quot;, &quot;charge&quot;, &quot;type&quot;, etc</span>
+                                          <span class="c"># count = # of per-atom values, 1 or 3, etc</span>
+</pre></div>
+</div>
+<hr class="docutils" />
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Currently, the creation of a LAMMPS object from within
 lammps.py does not take an MPI communicator as an argument.  There
 should be a way to do this, so that the LAMMPS instance runs on a
-subset of processors if desired, but I don't know how to do it from
+subset of processors if desired, but I don&#8217;t know how to do it from
 Pypar.  So for now, it runs with MPI_COMM_WORLD, which is all the
 processors.  If someone figures out how to do this with one or more of
 the Python wrappers for MPI, like Pypar, please let us know and we
-will amend these doc pages.
-</P>
-<P>The lines
-</P>
-<PRE>from lammps import lammps
-lmp = lammps() 
-</PRE>
-<P>create an instance of LAMMPS, wrapped in a Python class by the lammps
+will amend these doc pages.</p>
+</div>
+<p>The lines</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="kn">from</span> <span class="nn">lammps</span> <span class="kn">import</span> <span class="n">lammps</span>
+<span class="n">lmp</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">()</span>
+</pre></div>
+</div>
+<p>create an instance of LAMMPS, wrapped in a Python class by the lammps
 Python module, and return an instance of the Python class as lmp.  It
-is used to make all subequent calls to the LAMMPS library.
-</P>
-<P>Additional arguments can be used to tell Python the name of the shared
+is used to make all subequent calls to the LAMMPS library.</p>
+<p>Additional arguments can be used to tell Python the name of the shared
 library to load or to pass arguments to the LAMMPS instance, the same
-as if LAMMPS were launched from a command-line prompt.
-</P>
-<P>If the ptr argument is set like this:
-</P>
-<PRE>lmp = lammps(ptr=lmpptr) 
-</PRE>
-<P>then lmpptr must be an argument passed to Python via the LAMMPS
-<A HREF = "python.html">python</A> command, when it is used to define a Python
+as if LAMMPS were launched from a command-line prompt.</p>
+<p>If the ptr argument is set like this:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">lmp</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">(</span><span class="n">ptr</span><span class="o">=</span><span class="n">lmpptr</span><span class="p">)</span>
+</pre></div>
+</div>
+<p>then lmpptr must be an argument passed to Python via the LAMMPS
+<a class="reference internal" href="python.html"><em>python</em></a> command, when it is used to define a Python
 function that is invoked by the LAMMPS input script.  This mode of
 using Python with LAMMPS is described above in 11.2.  The variable
 lmpptr refers to the instance of LAMMPS that called the embedded
 Python interpreter.  Using it as an argument to lammps() allows the
-returned Python class instance "lmp" to make calls to that instance of
-LAMMPS.  See the <A HREF = "python.html">python</A> command doc page for examples
-using this syntax.
-</P>
-<P>Note that you can create multiple LAMMPS objects in your Python
-script, and coordinate and run multiple simulations, e.g.
-</P>
-<PRE>from lammps import lammps
-lmp1 = lammps()
-lmp2 = lammps()
-lmp1.file("in.file1")
-lmp2.file("in.file2") 
-</PRE>
-<P>The file() and command() methods allow an input script or single
-commands to be invoked.
-</P>
-<P>The extract_global(), extract_atom(), extract_compute(),
+returned Python class instance &#8220;lmp&#8221; to make calls to that instance of
+LAMMPS.  See the <a class="reference internal" href="python.html"><em>python</em></a> command doc page for examples
+using this syntax.</p>
+<p>Note that you can create multiple LAMMPS objects in your Python
+script, and coordinate and run multiple simulations, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="kn">from</span> <span class="nn">lammps</span> <span class="kn">import</span> <span class="n">lammps</span>
+<span class="n">lmp1</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">()</span>
+<span class="n">lmp2</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">()</span>
+<span class="n">lmp1</span><span class="o">.</span><span class="n">file</span><span class="p">(</span><span class="s">&quot;in.file1&quot;</span><span class="p">)</span>
+<span class="n">lmp2</span><span class="o">.</span><span class="n">file</span><span class="p">(</span><span class="s">&quot;in.file2&quot;</span><span class="p">)</span>
+</pre></div>
+</div>
+<p>The file() and command() methods allow an input script or single
+commands to be invoked.</p>
+<p>The extract_global(), extract_atom(), extract_compute(),
 extract_fix(), and extract_variable() methods return values or
-pointers to data structures internal to LAMMPS.
-</P>
-<P>For extract_global() see the src/library.cpp file for the list of
+pointers to data structures internal to LAMMPS.</p>
+<p>For extract_global() see the src/library.cpp file for the list of
 valid names.  New names could easily be added.  A double or integer is
 returned.  You need to specify the appropriate data type via the type
-argument.
-</P>
-<P>For extract_atom(), a pointer to internal LAMMPS atom-based data is
+argument.</p>
+<p>For extract_atom(), a pointer to internal LAMMPS atom-based data is
 returned, which you can use via normal Python subscripting.  See the
 extract() method in the src/atom.cpp file for a list of valid names.
 Again, new names could easily be added.  A pointer to a vector of
-doubles or integers, or a pointer to an array of doubles (double **)
-or integers (int **) is returned.  You need to specify the appropriate
-data type via the type argument.
-</P>
-<P>For extract_compute() and extract_fix(), the global, per-atom, or
+doubles or integers, or a pointer to an array of doubles (double <a href="#id2"><span class="problematic" id="id3">**</span></a>)
+or integers (int <a href="#id4"><span class="problematic" id="id5">**</span></a>) is returned.  You need to specify the appropriate
+data type via the type argument.</p>
+<p>For extract_compute() and extract_fix(), the global, per-atom, or
 local data calulated by the compute or fix can be accessed.  What is
 returned depends on whether the compute or fix calculates a scalar or
 vector or array.  For a scalar, a single double value is returned.  If
@@ -621,33 +718,27 @@ subscripting.  The one exception is that for a fix that calculates a
 global vector or array, a single double value from the vector or array
 is returned, indexed by I (vector) or I and J (array).  I,J are
 zero-based indices.  The I,J arguments can be left out if not needed.
-See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A> of the manual for a
+See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> of the manual for a
 discussion of global, per-atom, and local data, and of scalar, vector,
 and array data types.  See the doc pages for individual
-<A HREF = "compute.html">computes</A> and <A HREF = "fix.html">fixes</A> for a description of what
-they calculate and store.
-</P>
-<P>For extract_variable(), an <A HREF = "variable.html">equal-style or atom-style
-variable</A> is evaluated and its result returned.
-</P>
-<P>For equal-style variables a single double value is returned and the
+<a class="reference internal" href="compute.html"><em>computes</em></a> and <a class="reference internal" href="fix.html"><em>fixes</em></a> for a description of what
+they calculate and store.</p>
+<p>For extract_variable(), an <a class="reference internal" href="variable.html"><em>equal-style or atom-style variable</em></a> is evaluated and its result returned.</p>
+<p>For equal-style variables a single double value is returned and the
 group argument is ignored.  For atom-style variables, a vector of
 doubles is returned, one value per atom, which you can use via normal
 Python subscripting. The values will be zero for atoms not in the
-specified group.
-</P>
-<P>The get_natoms() method returns the total number of atoms in the
-simulation, as an int.
-</P>
-<P>The gather_atoms() method returns a ctypes vector of ints or doubles
+specified group.</p>
+<p>The get_natoms() method returns the total number of atoms in the
+simulation, as an int.</p>
+<p>The gather_atoms() method returns a ctypes vector of ints or doubles
 as specified by type, of length count*natoms, for the property of all
 the atoms in the simulation specified by name, ordered by count and
 then by atom ID.  The vector can be used via normal Python
 subscripting.  If atom IDs are not consecutively ordered within
-LAMMPS, a None is returned as indication of an error.
-</P>
-<P>Note that the data structure gather_atoms("x") returns is different
-from the data structure returned by extract_atom("x") in four ways.
+LAMMPS, a None is returned as indication of an error.</p>
+<p>Note that the data structure gather_atoms(&#8220;x&#8221;) returns is different
+from the data structure returned by extract_atom(&#8220;x&#8221;) in four ways.
 (1) Gather_atoms() returns a vector which you index as x[i];
 extract_atom() returns an array which you index as x[i][j].  (2)
 Gather_atoms() orders the atoms by atom ID while extract_atom() does
@@ -659,22 +750,19 @@ returns an array that effectively points directly to the internal
 data.  This means you can change values inside LAMMPS from Python by
 assigning a new values to the extract_atom() array.  To do this with
 the gather_atoms() vector, you need to change values in the vector,
-then invoke the scatter_atoms() method.
-</P>
-<P>The scatter_atoms() method takes a vector of ints or doubles as
+then invoke the scatter_atoms() method.</p>
+<p>The scatter_atoms() method takes a vector of ints or doubles as
 specified by type, of length count*natoms, for the property of all the
 atoms in the simulation specified by name, ordered by bount and then
 by atom ID.  It uses the vector of data to overwrite the corresponding
 properties for each atom inside LAMMPS.  This requires LAMMPS to have
-its "map" option enabled; see the <A HREF = "atom_modify.html">atom_modify</A>
+its &#8220;map&#8221; option enabled; see the <a class="reference internal" href="atom_modify.html"><em>atom_modify</em></a>
 command for details.  If it is not, or if atom IDs are not
-consecutively ordered, no coordinates are reset.
-</P>
-<P>The array of coordinates passed to scatter_atoms() must be a ctypes
+consecutively ordered, no coordinates are reset.</p>
+<p>The array of coordinates passed to scatter_atoms() must be a ctypes
 vector of ints or doubles, allocated and initialized something like
-this:
-</P>
-<PRE>from ctypes import *
+this:</p>
+<div class="highlight-python"><div class="highlight"><pre>from ctypes import *
 natoms = lmp.get_natoms()
 n3 = 3*natoms
 x = (n3*c_double)()
@@ -684,109 +772,206 @@ x[2] = z coord of atom with ID 1
 x[3] = x coord of atom with ID 2
 ...
 x[n3-1] = z coord of atom with ID natoms
-lmp.scatter_coords("x",1,3,x) 
-</PRE>
-<P>Alternatively, you can just change values in the vector returned by
-gather_atoms("x",1,3), since it is a ctypes vector of doubles.
-</P>
-<HR>
-
-<P>As noted above, these Python class methods correspond one-to-one with
+lmp.scatter_coords(&quot;x&quot;,1,3,x)
+</pre></div>
+</div>
+<p>Alternatively, you can just change values in the vector returned by
+gather_atoms(&#8220;x&#8221;,1,3), since it is a ctypes vector of doubles.</p>
+<hr class="docutils" />
+<p>As noted above, these Python class methods correspond one-to-one with
 the functions in the LAMMPS library interface in src/library.cpp and
 library.h.  This means you can extend the Python wrapper via the
-following steps:
-</P>
-<UL><LI>Add a new interface function to src/library.cpp and
-src/library.h. 
-
-<LI>Rebuild LAMMPS as a shared library. 
-
-<LI>Add a wrapper method to python/lammps.py for this interface
-function. 
-
-<LI>You should now be able to invoke the new interface function from a
-Python script.  Isn't ctypes amazing? 
-</UL>
-<HR>
-
-<HR>
-
-<A NAME = "py_8"></A><H4>11.8 Example Python scripts that use LAMMPS 
-</H4>
-<P>These are the Python scripts included as demos in the python/examples
+following steps:</p>
+<ul class="simple">
+<li>Add a new interface function to src/library.cpp and
+src/library.h.</li>
+<li>Rebuild LAMMPS as a shared library.</li>
+<li>Add a wrapper method to python/lammps.py for this interface
+function.</li>
+<li>You should now be able to invoke the new interface function from a
+Python script.  Isn&#8217;t ctypes amazing?</li>
+</ul>
+</div>
+<div class="section" id="example-python-scripts-that-use-lammps">
+<span id="py-8"></span><h2>11.8. Example Python scripts that use LAMMPS<a class="headerlink" href="#example-python-scripts-that-use-lammps" title="Permalink to this headline">¶</a></h2>
+<p>These are the Python scripts included as demos in the python/examples
 directory of the LAMMPS distribution, to illustrate the kinds of
 things that are possible when Python wraps LAMMPS.  If you create your
 own scripts, send them to us and we can include them in the LAMMPS
-distribution.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD >trivial.py</TD><TD > read/run a LAMMPS input script thru Python</TD></TR>
-<TR><TD >demo.py</TD><TD > invoke various LAMMPS library interface routines</TD></TR>
-<TR><TD >simple.py</TD><TD > mimic operation of couple/simple/simple.cpp in Python</TD></TR>
-<TR><TD >gui.py</TD><TD > GUI go/stop/temperature-slider to control LAMMPS</TD></TR>
-<TR><TD >plot.py</TD><TD > real-time temeperature plot with GnuPlot via Pizza.py</TD></TR>
-<TR><TD >viz_tool.py</TD><TD > real-time viz via some viz package</TD></TR>
-<TR><TD >vizplotgui_tool.py</TD><TD > combination of viz_tool.py and plot.py and gui.py 
-</TD></TR></TABLE></DIV>
-
-<HR>
-
-<P>For the viz_tool.py and vizplotgui_tool.py commands, replace "tool"
-with "gl" or "atomeye" or "pymol" or "vmd", depending on what
-visualization package you have installed. 
-</P>
-<P>Note that for GL, you need to be able to run the Pizza.py GL tool,
-which is included in the pizza sub-directory.  See the <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py doc
-pages</A> for more info:
-</P>
-
-
-<P>Note that for AtomEye, you need version 3, and there is a line in the
+distribution.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="27%" />
+<col width="73%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>trivial.py</td>
+<td>read/run a LAMMPS input script thru Python</td>
+</tr>
+<tr class="row-even"><td>demo.py</td>
+<td>invoke various LAMMPS library interface routines</td>
+</tr>
+<tr class="row-odd"><td>simple.py</td>
+<td>mimic operation of couple/simple/simple.cpp in Python</td>
+</tr>
+<tr class="row-even"><td>gui.py</td>
+<td>GUI go/stop/temperature-slider to control LAMMPS</td>
+</tr>
+<tr class="row-odd"><td>plot.py</td>
+<td>real-time temeperature plot with GnuPlot via Pizza.py</td>
+</tr>
+<tr class="row-even"><td>viz_tool.py</td>
+<td>real-time viz via some viz package</td>
+</tr>
+<tr class="row-odd"><td>vizplotgui_tool.py</td>
+<td>combination of viz_tool.py and plot.py and gui.py</td>
+</tr>
+</tbody>
+</table>
+<hr class="docutils" />
+<p>For the viz_tool.py and vizplotgui_tool.py commands, replace &#8220;tool&#8221;
+with &#8220;gl&#8221; or &#8220;atomeye&#8221; or &#8220;pymol&#8221; or &#8220;vmd&#8221;, depending on what
+visualization package you have installed.</p>
+<p>Note that for GL, you need to be able to run the Pizza.py GL tool,
+which is included in the pizza sub-directory.  See the <a class="reference external" href="http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py doc pages</a> for more info:</p>
+<p>Note that for AtomEye, you need version 3, and there is a line in the
 scripts that specifies the path and name of the executable.  See the
-AtomEye WWW pages <A HREF = "http://mt.seas.upenn.edu/Archive/Graphics/A">here</A> or <A HREF = "http://mt.seas.upenn.edu/Archive/Graphics/A3/A3.html">here</A> for more details:
-</P>
-<PRE>http://mt.seas.upenn.edu/Archive/Graphics/A
-http://mt.seas.upenn.edu/Archive/Graphics/A3/A3.html 
-</PRE>
-
-
-
-
-<P>The latter link is to AtomEye 3 which has the scriping
-capability needed by these Python scripts.
-</P>
-<P>Note that for PyMol, you need to have built and installed the
+AtomEye WWW pages <a class="reference external" href="http://mt.seas.upenn.edu/Archive/Graphics/A">here</a> or <a class="reference external" href="http://mt.seas.upenn.edu/Archive/Graphics/A3/A3.html">here</a> for more details:</p>
+<div class="highlight-python"><div class="highlight"><pre>http://mt.seas.upenn.edu/Archive/Graphics/A
+http://mt.seas.upenn.edu/Archive/Graphics/A3/A3.html
+</pre></div>
+</div>
+<p>The latter link is to AtomEye 3 which has the scriping
+capability needed by these Python scripts.</p>
+<p>Note that for PyMol, you need to have built and installed the
 open-source version of PyMol in your Python, so that you can import it
-from a Python script.  See the PyMol WWW pages <A HREF = "http://www.pymol.org">here</A> or
-<A HREF = "http://sourceforge.net/scm/?type=svn&group_id=4546">here</A> for more details:
-</P>
-<PRE>http://www.pymol.org
-http://sourceforge.net/scm/?type=svn&group_id=4546 
-</PRE>
-
-
-
-
-<P>The latter link is to the open-source version.
-</P>
-<P>Note that for VMD, you need a fairly current version (1.8.7 works for
+from a Python script.  See the PyMol WWW pages <a class="reference external" href="http://www.pymol.org">here</a> or
+<a class="reference external" href="http://sourceforge.net/scm/?type=svn&amp;group_id=4546">here</a> for more details:</p>
+<div class="highlight-python"><div class="highlight"><pre>http://www.pymol.org
+http://sourceforge.net/scm/?type=svn&amp;group_id=4546
+</pre></div>
+</div>
+<p>The latter link is to the open-source version.</p>
+<p>Note that for VMD, you need a fairly current version (1.8.7 works for
 me) and there are some lines in the pizza/vmd.py script for 4 PIZZA
-variables that have to match the VMD installation on your system.
-</P>
-<HR>
+variables that have to match the VMD installation on your system.</p>
+<hr class="docutils" />
+<p>See the python/README file for instructions on how to run them and the
+source code for individual scripts for comments about what they do.</p>
+<p>Here are screenshots of the vizplotgui_tool.py script in action for
+different visualization package options.  Click to see larger images:</p>
+<a data-lightbox="group-default"
+                   href="_images/screenshot_gl.jpg"
+                   class=""
+                   title=""
+                   data-title=""
+                   ><img src="_images/screenshot_gl.jpg"
+                    class=""
+                    width="25%"
+                    height="auto"
+                    alt=""/>
+                    </a><a data-lightbox="group-default"
+                   href="_images/screenshot_atomeye.jpg"
+                   class=""
+                   title=""
+                   data-title=""
+                   ><img src="_images/screenshot_atomeye.jpg"
+                    class=""
+                    width="25%"
+                    height="auto"
+                    alt=""/>
+                    </a><a data-lightbox="group-default"
+                   href="_images/screenshot_pymol.jpg"
+                   class=""
+                   title=""
+                   data-title=""
+                   ><img src="_images/screenshot_pymol.jpg"
+                    class=""
+                    width="25%"
+                    height="auto"
+                    alt=""/>
+                    </a><a data-lightbox="group-default"
+                   href="_images/screenshot_vmd.jpg"
+                   class=""
+                   title=""
+                   data-title=""
+                   ><img src="_images/screenshot_vmd.jpg"
+                    class=""
+                    width="25%"
+                    height="auto"
+                    alt=""/>
+                    </a></div>
+</div>
 
-<P>See the python/README file for instructions on how to run them and the
-source code for individual scripts for comments about what they do.
-</P>
-<P>Here are screenshots of the vizplotgui_tool.py script in action for
-different visualization package options.  Click to see larger images:
-</P>
-<A HREF = "JPG/screenshot_gl.jpg"><IMG SRC = "JPG/screenshot_gl_small.jpg"></A>
 
-<A HREF = "JPG/screenshot_atomeye.jpg"><IMG SRC = "JPG/screenshot_atomeye_small.jpg"></A>
+           </div>
+          </div>
+          <footer>
+  
+    <div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
+      
+        <a href="Section_errors.html" class="btn btn-neutral float-right" title="12. Errors" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
+      
+      
+        <a href="Section_modify.html" class="btn btn-neutral" title="10. Modifying &amp; extending LAMMPS" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
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-<HTML>
-<CENTER><A HREF = "Section_intro.html">Previous Section</A> - <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> - <A HREF = "Section_commands.html">Next Section</A> 
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+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul class="current">
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1 current"><a class="current reference internal" href="">2. Getting Started</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="#what-s-in-the-lammps-distribution">2.1. What&#8217;s in the LAMMPS distribution</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#making-lammps">2.2. Making LAMMPS</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#making-lammps-with-optional-packages">2.3. Making LAMMPS with optional packages</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#building-lammps-via-the-make-py-script">2.4. Building LAMMPS via the Make.py script</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#building-lammps-as-a-library">2.5. Building LAMMPS as a library</a><ul>
+<li class="toctree-l3"><a class="reference internal" href="#static-library">2.5.1. <strong>Static library:</strong></a></li>
+<li class="toctree-l3"><a class="reference internal" href="#shared-library">2.5.2. <strong>Shared library:</strong></a></li>
+<li class="toctree-l3"><a class="reference internal" href="#additional-requirement-for-using-a-shared-library">2.5.3. <strong>Additional requirement for using a shared library:</strong></a></li>
+<li class="toctree-l3"><a class="reference internal" href="#calling-the-lammps-library">2.5.4. <strong>Calling the LAMMPS library:</strong></a></li>
+</ul>
+</li>
+<li class="toctree-l2"><a class="reference internal" href="#running-lammps">2.6. Running LAMMPS</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#command-line-options">2.7. Command-line options</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#lammps-screen-output">2.8. LAMMPS screen output</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#tips-for-users-of-previous-lammps-versions">2.9. Tips for users of previous LAMMPS versions</a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>2. Getting Started 
-</H3>
-<P>This section describes how to build and run LAMMPS, for both new and
-experienced users.
-</P>
-2.1 <A HREF = "#start_1">What's in the LAMMPS distribution</A><BR>
-2.2 <A HREF = "#start_2">Making LAMMPS</A><BR>
-2.3 <A HREF = "#start_3">Making LAMMPS with optional packages</A><BR>
-2.4 <A HREF = "#start_4">Building LAMMPS via the Make.py script</A><BR>
-2.5 <A HREF = "#start_5">Building LAMMPS as a library</A><BR>
-2.6 <A HREF = "#start_6">Running LAMMPS</A><BR>
-2.7 <A HREF = "#start_7">Command-line options</A><BR>
-2.8 <A HREF = "#start_8">Screen output</A><BR>
-2.9 <A HREF = "#start_9">Tips for users of previous versions</A> <BR>
-
-<HR>
-
-<HR>
-
-<H4><A NAME = "start_1"></A>2.1 What's in the LAMMPS distribution 
-</H4>
-<P>When you download a LAMMPS tarball you will need to unzip and untar
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>2. Getting Started</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+    <div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
+      
+        <a href="Section_commands.html" class="btn btn-neutral float-right" title="3. Commands" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
+      
+      
+        <a href="Section_intro.html" class="btn btn-neutral" title="1. Introduction" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
+      
+    </div>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="getting-started">
+<h1>2. Getting Started<a class="headerlink" href="#getting-started" title="Permalink to this headline">¶</a></h1>
+<p>This section describes how to build and run LAMMPS, for both new and
+experienced users.</p>
+<div class="line-block">
+<div class="line">2.1 <a class="reference internal" href="#start-1"><span>What&#8217;s in the LAMMPS distribution</span></a></div>
+<div class="line">2.2 <a class="reference internal" href="#start-2"><span>Making LAMMPS</span></a></div>
+<div class="line">2.3 <a class="reference internal" href="#start-3"><span>Making LAMMPS with optional packages</span></a></div>
+<div class="line">2.4 <a class="reference internal" href="#start-4"><span>Building LAMMPS via the Make.py script</span></a></div>
+<div class="line">2.5 <a class="reference internal" href="#start-5"><span>Building LAMMPS as a library</span></a></div>
+<div class="line">2.6 <a class="reference internal" href="#start-6"><span>Running LAMMPS</span></a></div>
+<div class="line">2.7 <a class="reference internal" href="#start-7"><span>Command-line options</span></a></div>
+<div class="line">2.8 <a class="reference internal" href="#start-8"><span>Screen output</span></a></div>
+<div class="line">2.9 <a class="reference internal" href="#start-9"><span>Tips for users of previous versions</span></a></div>
+<div class="line"><br /></div>
+</div>
+<div class="section" id="what-s-in-the-lammps-distribution">
+<span id="start-1"></span><h2>2.1. What&#8217;s in the LAMMPS distribution<a class="headerlink" href="#what-s-in-the-lammps-distribution" title="Permalink to this headline">¶</a></h2>
+<p>When you download a LAMMPS tarball you will need to unzip and untar
 the downloaded file with the following commands, after placing the
-tarball in an appropriate directory.
-</P>
-<PRE>gunzip lammps*.tar.gz 
-tar xvf lammps*.tar 
-</PRE>
-<P>This will create a LAMMPS directory containing two files and several
-sub-directories:
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD >README</TD><TD > text file</TD></TR>
-<TR><TD >LICENSE</TD><TD > the GNU General Public License (GPL)</TD></TR>
-<TR><TD >bench</TD><TD > benchmark problems</TD></TR>
-<TR><TD >doc</TD><TD > documentation</TD></TR>
-<TR><TD >examples</TD><TD > simple test problems</TD></TR>
-<TR><TD >potentials</TD><TD > embedded atom method (EAM) potential files</TD></TR>
-<TR><TD >src</TD><TD > source files</TD></TR>
-<TR><TD >tools</TD><TD > pre- and post-processing tools 
-</TD></TR></TABLE></DIV>
-
-<P>Note that the <A HREF = "download">download page</A> also has links to download
+tarball in an appropriate directory.</p>
+<div class="highlight-python"><div class="highlight"><pre>gunzip lammps*.tar.gz
+tar xvf lammps*.tar
+</pre></div>
+</div>
+<p>This will create a LAMMPS directory containing two files and several
+sub-directories:</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="21%" />
+<col width="79%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>README</td>
+<td>text file</td>
+</tr>
+<tr class="row-even"><td>LICENSE</td>
+<td>the GNU General Public License (GPL)</td>
+</tr>
+<tr class="row-odd"><td>bench</td>
+<td>benchmark problems</td>
+</tr>
+<tr class="row-even"><td>doc</td>
+<td>documentation</td>
+</tr>
+<tr class="row-odd"><td>examples</td>
+<td>simple test problems</td>
+</tr>
+<tr class="row-even"><td>potentials</td>
+<td>embedded atom method (EAM) potential files</td>
+</tr>
+<tr class="row-odd"><td>src</td>
+<td>source files</td>
+</tr>
+<tr class="row-even"><td>tools</td>
+<td>pre- and post-processing tools</td>
+</tr>
+</tbody>
+</table>
+<p>Note that the <a class="reference external" href="download">download page</a> also has links to download
 Windows exectubles and installers, as well as pre-built executables
 for a few specific Linux distributions.  It also has instructions for
 how to download/install LAMMPS for Macs (via Homebrew), and to
 download and update LAMMPS from SVN and Git repositories, which gives
-you the same files that are in the download tarball.
-</P>
-<P>The Windows and Linux executables for serial or parallel only include
-certain packages and bug-fixes/upgrades listed on <A HREF = "http://lammps.sandia.gov/bug.html">this
-page</A> up to a certain date, as
+you the same files that are in the download tarball.</p>
+<p>The Windows and Linux executables for serial or parallel only include
+certain packages and bug-fixes/upgrades listed on <a class="reference external" href="http://lammps.sandia.gov/bug.html">this page</a> up to a certain date, as
 stated on the download page.  If you want an executable with
-non-included packages or that is more current, then you'll need to
-build LAMMPS yourself, as discussed in the next section.
-</P>
-<P>Skip to the <A HREF = "#start_6">Running LAMMPS</A> sections for info on how to
-launch a LAMMPS Windows executable on a Windows box.
-</P>
-<HR>
-
-<H4><A NAME = "start_2"></A>2.2 Making LAMMPS 
-</H4>
-<P>This section has the following sub-sections:
-</P>
-<UL><LI><A HREF = "#start_2_1">Read this first</A>
-<LI><A HREF = "#start_2_2">Steps to build a LAMMPS executable</A>
-<LI><A HREF = "#start_2_3">Common errors that can occur when making LAMMPS</A>
-<LI><A HREF = "#start_2_4">Additional build tips</A>
-<LI><A HREF = "#start_2_5">Building for a Mac</A>
-<LI><A HREF = "#start_2_6">Building for Windows</A> 
-</UL>
-<HR>
-
-<A NAME = "start_2_1"></A><B><I>Read this first:</I></B> 
-
-<P>If you want to avoid building LAMMPS yourself, read the preceeding
+non-included packages or that is more current, then you&#8217;ll need to
+build LAMMPS yourself, as discussed in the next section.</p>
+<p>Skip to the <a class="reference internal" href="#start-6"><span>Running LAMMPS</span></a> sections for info on how to
+launch a LAMMPS Windows executable on a Windows box.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="making-lammps">
+<span id="start-2"></span><h2>2.2. Making LAMMPS<a class="headerlink" href="#making-lammps" title="Permalink to this headline">¶</a></h2>
+<p>This section has the following sub-sections:</p>
+<ul class="simple">
+<li><a class="reference internal" href="#start-2-1"><span>Read this first</span></a></li>
+<li><a class="reference internal" href="#start-2-2"><span>Steps to build a LAMMPS executable</span></a></li>
+<li><a class="reference internal" href="#start-2-3"><span>Common errors that can occur when making LAMMPS</span></a></li>
+<li><a class="reference internal" href="#start-2-4"><span>Additional build tips</span></a></li>
+<li><a class="reference internal" href="#start-2-5"><span>Building for a Mac</span></a></li>
+<li><a class="reference internal" href="#start-2-6"><span>Building for Windows</span></a></li>
+</ul>
+<hr class="docutils" />
+<p id="start-2-1"><strong>*Read this first:*</strong></p>
+<p>If you want to avoid building LAMMPS yourself, read the preceeding
 section about options available for downloading and installing
-executables.  Details are discussed on the <A HREF = "download">download</A> page.
-</P>
-<P>Building LAMMPS can be simple or not-so-simple.  If all you need are
+executables.  Details are discussed on the <a class="reference external" href="download">download</a> page.</p>
+<p>Building LAMMPS can be simple or not-so-simple.  If all you need are
 the default packages installed in LAMMPS, and MPI is already installed
 on your machine, or you just want to run LAMMPS in serial, then you
 can typically use the Makefile.mpi or Makefile.serial files in
-src/MAKE by typing one of these lines (from the src dir):
-</P>
-<PRE>make mpi
-make serial 
-</PRE>
-<P>Note that on a facility supercomputer, there are often "modules"
+src/MAKE by typing one of these lines (from the src dir):</p>
+<div class="highlight-python"><div class="highlight"><pre>make mpi
+make serial
+</pre></div>
+</div>
+<p>Note that on a facility supercomputer, there are often &#8220;modules&#8221;
 loaded in your environment that provide the compilers and MPI you
-should use.  In this case, the "mpicxx" compile/link command in
-Makefile.mpi should just work by accessing those modules.
-</P>
-<P>It may be the case that one of the other Makefile.machine files in the
-src/MAKE sub-directories is a better match to your system (type "make"
-to see a list), you can use it as-is by typing (for example):
-</P>
-<PRE>make stampede 
-</PRE>
-<P>If any of these builds (with an existing Makefile.machine) works on
-your system, then you're done!
-</P>
-<P>If you want to do one of the following:
-</P>
-<UL><LI>use optional LAMMPS features that require additional libraries
-<LI>use optional packages that require additional libraries
-<LI>use optional accelerator packages that require special compiler/linker settings
-<LI>run on a specialized platform that has its own compilers, settings, or other libs to use 
-</UL>
-<P>then building LAMMPS is more complicated.  You may need to find where
+should use.  In this case, the &#8220;mpicxx&#8221; compile/link command in
+Makefile.mpi should just work by accessing those modules.</p>
+<p>It may be the case that one of the other Makefile.machine files in the
+src/MAKE sub-directories is a better match to your system (type &#8220;make&#8221;
+to see a list), you can use it as-is by typing (for example):</p>
+<div class="highlight-python"><div class="highlight"><pre>make stampede
+</pre></div>
+</div>
+<p>If any of these builds (with an existing Makefile.machine) works on
+your system, then you&#8217;re done!</p>
+<p>If you want to do one of the following:</p>
+<ul class="simple">
+<li>use optional LAMMPS features that require additional libraries</li>
+<li>use optional packages that require additional libraries</li>
+<li>use optional accelerator packages that require special compiler/linker settings</li>
+<li>run on a specialized platform that has its own compilers, settings, or other libs to use</li>
+</ul>
+<p>then building LAMMPS is more complicated.  You may need to find where
 auxiliary libraries exist on your machine or install them if they
-don't.  You may need to build additional libraries that are part of
+don&#8217;t.  You may need to build additional libraries that are part of
 the LAMMPS package, before building LAMMPS.  You may need to edit a
-Makefile.machine file to make it compatible with your system.
-</P>
-<P>Note that there is a Make.py tool in the src directory that automates
+Makefile.machine file to make it compatible with your system.</p>
+<p>Note that there is a Make.py tool in the src directory that automates
 several of these steps, but you still have to know what you are doing.
-<A HREF = "#start_4">Section 2.4</A> below describes the tool.  It is a convenient
+<a class="reference internal" href="#start-4"><span>Section 2.4</span></a> below describes the tool.  It is a convenient
 way to work with installing/un-installing various packages, the
 Makefile.machine changes required by some packages, and the auxiliary
-libraries some of them use.
-</P>
-<P>Please read the following sections carefully.  If you are not
+libraries some of them use.</p>
+<p>Please read the following sections carefully.  If you are not
 comfortable with makefiles, or building codes on a Unix platform, or
 running an MPI job on your machine, please find a local expert to help
 you.  Many compilation, linking, and run problems that users have are
-often not really LAMMPS issues - they are peculiar to the user's
+often not really LAMMPS issues - they are peculiar to the user&#8217;s
 system, compilers, libraries, etc.  Such questions are better answered
-by a local expert.
-</P>
-<P>If you have a build problem that you are convinced is a LAMMPS issue
+by a local expert.</p>
+<p>If you have a build problem that you are convinced is a LAMMPS issue
 (e.g. the compiler complains about a line of LAMMPS source code), then
-please post the issue to the <A HREF = "http://lammps.sandia.gov/mail.html">LAMMPS mail
-list</A>.
-</P>
-<P>If you succeed in building LAMMPS on a new kind of machine, for which
-there isn't a similar machine Makefile included in the
+please post the issue to the <a class="reference external" href="http://lammps.sandia.gov/mail.html">LAMMPS mail list</a>.</p>
+<p>If you succeed in building LAMMPS on a new kind of machine, for which
+there isn&#8217;t a similar machine Makefile included in the
 src/MAKE/MACHINES directory, then send it to the developers and we can
-include it in the LAMMPS distribution.
-</P>
-<HR>
-
-<A NAME = "start_2_2"></A><B><I>Steps to build a LAMMPS executable:</I></B> 
-
-<P><B>Step 0</B>
-</P>
-<P>The src directory contains the C++ source and header files for LAMMPS.
+include it in the LAMMPS distribution.</p>
+<hr class="docutils" />
+<p id="start-2-2"><strong>*Steps to build a LAMMPS executable:*</strong></p>
+<p><strong>Step 0</strong></p>
+<p>The src directory contains the C++ source and header files for LAMMPS.
 It also contains a top-level Makefile and a MAKE sub-directory with
 low-level Makefile.* files for many systems and machines.  See the
 src/MAKE/README file for a quick overview of what files are available
-and what sub-directories they are in.
-</P>
-<P>The src/MAKE dir has a few files that should work as-is on many
+and what sub-directories they are in.</p>
+<p>The src/MAKE dir has a few files that should work as-is on many
 platforms.  The src/MAKE/OPTIONS dir has more that invoke additional
 compiler, MPI, and other setting options commonly used by LAMMPS, to
 illustrate their syntax.  The src/MAKE/MACHINES dir has many more that
 have been tweaked or optimized for specific machines.  These files are
 all good starting points if you find you need to change them for your
 machine.  Put any file you edit into the src/MAKE/MINE directory and
-it will be never be touched by any LAMMPS updates.
-</P>
-<P>>From within the src directory, type "make" or "gmake".  You should see
+it will be never be touched by any LAMMPS updates.</p>
+<p>&gt;From within the src directory, type &#8220;make&#8221; or &#8220;gmake&#8221;.  You should see
 a list of available choices from src/MAKE and all of its
 sub-directories.  If one of those has the options you want or is the
-machine you want, you can type a command like:
-</P>
-<PRE>make mpi
+machine you want, you can type a command like:</p>
+<div class="highlight-python"><div class="highlight"><pre>make mpi
 or
 make serial_icc
 or
-gmake mac 
-</PRE>
-<P>Note that the corresponding Makefile.machine can exist in src/MAKE or
+gmake mac
+</pre></div>
+</div>
+<p>Note that the corresponding Makefile.machine can exist in src/MAKE or
 any of its sub-directories.  If a file with the same name appears in
 multiple places (not a good idea), the order they are used is as
 follows: src/MAKE/MINE, src/MAKE, src/MAKE/OPTIONS, src/MAKE/MACHINES.
 This gives preference to a file you have created/edited and put in
-src/MAKE/MINE.
-</P>
-<P>Note that on a multi-processor or multi-core platform you can launch a
-parallel make, by using the "-j" switch with the make command, which
-will build LAMMPS more quickly.
-</P>
-<P>If you get no errors and an executable like lmp_mpi or lmp_g++_serial
-or lmp_mac is produced, then you're done; it's your lucky day.
-</P>
-<P>Note that by default only a few of LAMMPS optional packages are
-installed.  To build LAMMPS with optional packages, see <A HREF = "#start_3">this
-section</A> below.
-</P>
-<P><B>Step 1</B>
-</P>
-<P>If Step 0 did not work, you will need to create a low-level Makefile
+src/MAKE/MINE.</p>
+<p>Note that on a multi-processor or multi-core platform you can launch a
+parallel make, by using the &#8220;-j&#8221; switch with the make command, which
+will build LAMMPS more quickly.</p>
+<p>If you get no errors and an executable like lmp_mpi or lmp_g++_serial
+or lmp_mac is produced, then you&#8217;re done; it&#8217;s your lucky day.</p>
+<p>Note that by default only a few of LAMMPS optional packages are
+installed.  To build LAMMPS with optional packages, see <a class="reference internal" href="#start-3"><span>this section</span></a> below.</p>
+<p><strong>Step 1</strong></p>
+<p>If Step 0 did not work, you will need to create a low-level Makefile
 for your machine, like Makefile.foo.  You should make a copy of an
 existing Makefile.* in src/MAKE or one of its sub-directories as a
 starting point.  The only portions of the file you need to edit are
-the first line, the "compiler/linker settings" section, and the
-"LAMMPS-specific settings" section.  When it works, put the edited
+the first line, the &#8220;compiler/linker settings&#8221; section, and the
+&#8220;LAMMPS-specific settings&#8221; section.  When it works, put the edited
 file in src/MAKE/MINE and it will not be altered by any future LAMMPS
-updates.
-</P>
-<P><B>Step 2</B>
-</P>
-<P>Change the first line of Makefile.foo to list the word "foo" after the
-"#", and whatever other options it will set.  This is the line you
-will see if you just type "make".
-</P>
-<P><B>Step 3</B>
-</P>
-<P>The "compiler/linker settings" section lists compiler and linker
+updates.</p>
+<p><strong>Step 2</strong></p>
+<p>Change the first line of Makefile.foo to list the word &#8220;foo&#8221; after the
+&#8220;#&#8221;, and whatever other options it will set.  This is the line you
+will see if you just type &#8220;make&#8221;.</p>
+<p><strong>Step 3</strong></p>
+<p>The &#8220;compiler/linker settings&#8221; section lists compiler and linker
 settings for your C++ compiler, including optimization flags.  You can
 use g++, the open-source GNU compiler, which is available on all Unix
 systems.  You can also use mpicxx which will typically be available if
 MPI is installed on your system, though you should check which actual
 compiler it wraps.  Vendor compilers often produce faster code.  On
 boxes with Intel CPUs, we suggest using the Intel icc compiler, which
-can be downloaded from <A HREF = "http://www.intel.com/software/products/noncom">Intel's compiler site</A>.
-</P>
-
-
-<P>If building a C++ code on your machine requires additional libraries,
+can be downloaded from <a class="reference external" href="http://www.intel.com/software/products/noncom">Intel&#8217;s compiler site</a>.</p>
+<p>If building a C++ code on your machine requires additional libraries,
 then you should list them as part of the LIB variable.  You should
-not need to do this if you use mpicxx.
-</P>
-<P>The DEPFLAGS setting is what triggers the C++ compiler to create a
+not need to do this if you use mpicxx.</p>
+<p>The DEPFLAGS setting is what triggers the C++ compiler to create a
 dependency list for a source file.  This speeds re-compilation when
-source (*.cpp) or header (*.h) files are edited.  Some compilers do
+source (<em>.cpp) or header (</em>.h) files are edited.  Some compilers do
 not support dependency file creation, or may use a different switch
-than -D.  GNU g++ and Intel icc works with -D.  If your compiler can't
-create dependency files, then you'll need to create a Makefile.foo
+than -D.  GNU g++ and Intel icc works with -D.  If your compiler can&#8217;t
+create dependency files, then you&#8217;ll need to create a Makefile.foo
 patterned after Makefile.storm, which uses different rules that do not
 involve dependency files.  Note that when you build LAMMPS for the
-first time on a new platform, a long list of *.d files will be printed
+first time on a new platform, a long list of <a href="#id1"><span class="problematic" id="id2">*</span></a>.d files will be printed
 out rapidly.  This is not an error; it is the Makefile doing its
-normal creation of dependencies.
-</P>
-<P><B>Step 4</B>
-</P>
-<P>The "system-specific settings" section has several parts.  Note that
+normal creation of dependencies.</p>
+<p><strong>Step 4</strong></p>
+<p>The &#8220;system-specific settings&#8221; section has several parts.  Note that
 if you change any -D setting in this section, you should do a full
-re-compile, after typing "make clean" (which will describe different
-clean options).
-</P>
-<P>The LMP_INC variable is used to include options that turn on ifdefs
-within the LAMMPS code.  The options that are currently recogized are:
-</P>
-<UL><LI>-DLAMMPS_GZIP
-<LI>-DLAMMPS_JPEG
-<LI>-DLAMMPS_PNG
-<LI>-DLAMMPS_FFMPEG
-<LI>-DLAMMPS_MEMALIGN
-<LI>-DLAMMPS_XDR
-<LI>-DLAMMPS_SMALLBIG
-<LI>-DLAMMPS_BIGBIG
-<LI>-DLAMMPS_SMALLSMALL
-<LI>-DLAMMPS_LONGLONG_TO_LONG
-<LI>-DPACK_ARRAY
-<LI>-DPACK_POINTER
-<LI>-DPACK_MEMCPY 
-</UL>
-<P>The read_data and dump commands will read/write gzipped files if you
+re-compile, after typing &#8220;make clean&#8221; (which will describe different
+clean options).</p>
+<p>The LMP_INC variable is used to include options that turn on ifdefs
+within the LAMMPS code.  The options that are currently recogized are:</p>
+<ul class="simple">
+<li>-DLAMMPS_GZIP</li>
+<li>-DLAMMPS_JPEG</li>
+<li>-DLAMMPS_PNG</li>
+<li>-DLAMMPS_FFMPEG</li>
+<li>-DLAMMPS_MEMALIGN</li>
+<li>-DLAMMPS_XDR</li>
+<li>-DLAMMPS_SMALLBIG</li>
+<li>-DLAMMPS_BIGBIG</li>
+<li>-DLAMMPS_SMALLSMALL</li>
+<li>-DLAMMPS_LONGLONG_TO_LONG</li>
+<li>-DPACK_ARRAY</li>
+<li>-DPACK_POINTER</li>
+<li>-DPACK_MEMCPY</li>
+</ul>
+<p>The read_data and dump commands will read/write gzipped files if you
 compile with -DLAMMPS_GZIP.  It requires that your machine supports
-the "popen" function in the standard runtime library and that a gzip
-executable can be found by LAMMPS during a run.
-</P>
-<P>If you use -DLAMMPS_JPEG, the <A HREF = "dump_image.html">dump image</A> command
+the &#8220;popen&#8221; function in the standard runtime library and that a gzip
+executable can be found by LAMMPS during a run.</p>
+<p>If you use -DLAMMPS_JPEG, the <a class="reference internal" href="dump_image.html"><em>dump image</em></a> command
 will be able to write out JPEG image files. For JPEG files, you must
 also link LAMMPS with a JPEG library, as described below. If you use
--DLAMMPS_PNG, the <A HREF = "dump.html">dump image</A> command will be able to write
+-DLAMMPS_PNG, the <a class="reference internal" href="dump.html"><em>dump image</em></a> command will be able to write
 out PNG image files.  For PNG files, you must also link LAMMPS with a
 PNG library, as described below.  If neither of those two defines are
 used, LAMMPS will only be able to write out uncompressed PPM image
-files.
-</P>
-<P>If you use -DLAMMPS_FFMPEG, the <A HREF = "dump_image.html">dump movie</A> command
+files.</p>
+<p>If you use -DLAMMPS_FFMPEG, the <a class="reference internal" href="dump_image.html"><em>dump movie</em></a> command
 will be available to support on-the-fly generation of rendered movies
 the need to store intermediate image files. It requires that your
-machines supports the "popen" function in the standard runtime library
-and that an FFmpeg executable can be found by LAMMPS during the run.
-</P>
-<P>Using -DLAMMPS_MEMALIGN=<bytes> enables the use of the
+machines supports the &#8220;popen&#8221; function in the standard runtime library
+and that an FFmpeg executable can be found by LAMMPS during the run.</p>
+<p>Using -DLAMMPS_MEMALIGN=&lt;bytes&gt; enables the use of the
 posix_memalign() call instead of malloc() when large chunks or memory
 are allocated by LAMMPS.  This can help to make more efficient use of
 vector instructions of modern CPUS, since dynamically allocated memory
 has to be aligned on larger than default byte boundaries (e.g. 16
 bytes instead of 8 bytes on x86 type platforms) for optimal
-performance.
-</P>
-<P>If you use -DLAMMPS_XDR, the build will include XDR compatibility
+performance.</p>
+<p>If you use -DLAMMPS_XDR, the build will include XDR compatibility
 files for doing particle dumps in XTC format.  This is only necessary
 if your platform does have its own XDR files available.  See the
-Restrictions section of the <A HREF = "dump.html">dump</A> command for details.
-</P>
-<P>Use at most one of the -DLAMMPS_SMALLBIG, -DLAMMPS_BIGBIG, -D-
+Restrictions section of the <a class="reference internal" href="dump.html"><em>dump</em></a> command for details.</p>
+<p>Use at most one of the -DLAMMPS_SMALLBIG, -DLAMMPS_BIGBIG, -D-
 DLAMMPS_SMALLSMALL settings.  The default is -DLAMMPS_SMALLBIG. These
 settings refer to use of 4-byte (small) vs 8-byte (big) integers
 within LAMMPS, as specified in src/lmptype.h.  The only reason to use
@@ -315,50 +433,41 @@ if your machine does not support 64-bit integers, though you can use
 SMALLSMALL setting if you are running in serial or on a desktop
 machine or small cluster where you will never run large systems or for
 long time (more than 2 billion atoms, more than 2 billion timesteps).
-See the <A HREF = "#start_2_4">Additional build tips</A> section below for more
-details on these settings.
-</P>
-<P>Note that two packages, USER-ATC and USER-CUDA are not currently
+See the <a class="reference internal" href="#start-2-4"><span>Additional build tips</span></a> section below for more
+details on these settings.</p>
+<p>Note that two packages, USER-ATC and USER-CUDA are not currently
 compatible with -DLAMMPS_BIGBIG.  Also the GPU package requires the
 lib/gpu library to be compiled with the same setting, or the link will
-fail.
-</P>
-<P>The -DLAMMPS_LONGLONG_TO_LONG setting may be needed if your system or
-MPI version does not recognize "long long" data types.  In this case a
-"long" data type is likely already 64-bits, in which case this setting
-will convert to that data type.
-</P>
-<P>Using one of the -DPACK_ARRAY, -DPACK_POINTER, and -DPACK_MEMCPY
+fail.</p>
+<p>The -DLAMMPS_LONGLONG_TO_LONG setting may be needed if your system or
+MPI version does not recognize &#8220;long long&#8221; data types.  In this case a
+&#8220;long&#8221; data type is likely already 64-bits, in which case this setting
+will convert to that data type.</p>
+<p>Using one of the -DPACK_ARRAY, -DPACK_POINTER, and -DPACK_MEMCPY
 options can make for faster parallel FFTs (in the PPPM solver) on some
 platforms.  The -DPACK_ARRAY setting is the default.  See the
-<A HREF = "kspace_style.html">kspace_style</A> command for info about PPPM.  See
-Step 6 below for info about building LAMMPS with an FFT library.
-</P>
-<P><B>Step 5</B>
-</P>
-<P>The 3 MPI variables are used to specify an MPI library to build LAMMPS
+<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command for info about PPPM.  See
+Step 6 below for info about building LAMMPS with an FFT library.</p>
+<p><strong>Step 5</strong></p>
+<p>The 3 MPI variables are used to specify an MPI library to build LAMMPS
 with.  Note that you do not need to set these if you use the MPI
 compiler mpicxx for your CC and LINK setting in the section above.
-The MPI wrapper knows where to find the needed files.
-</P>
-<P>If you want LAMMPS to run in parallel, you must have an MPI library
+The MPI wrapper knows where to find the needed files.</p>
+<p>If you want LAMMPS to run in parallel, you must have an MPI library
 installed on your platform.  If MPI is installed on your system in the
 usual place (under /usr/local), you also may not need to specify these
 3 variables, assuming /usr/local is in your path.  On some large
-parallel machines which use "modules" for their compile/link
+parallel machines which use &#8220;modules&#8221; for their compile/link
 environements, you may simply need to include the correct module in
 your build environment, before building LAMMPS.  Or the parallel
 machine may have a vendor-provided MPI which the compiler has no
-trouble finding.
-</P>
-<P>Failing this, these 3 variables can be used to specify where the mpi.h
+trouble finding.</p>
+<p>Failing this, these 3 variables can be used to specify where the mpi.h
 file (MPI_INC) and the MPI library file (MPI_PATH) are found and the
-name of the library file (MPI_LIB).
-</P>
-<P>If you are installing MPI yourself, we recommend Argonne's MPICH2
-or OpenMPI.  MPICH can be downloaded from the <A HREF = "http://www.mcs.anl.gov/research/projects/mpich2/">Argonne MPI
-site</A>.  OpenMPI can
-be downloaded from the <A HREF = "http://www.open-mpi.org">OpenMPI site</A>.
+name of the library file (MPI_LIB).</p>
+<p>If you are installing MPI yourself, we recommend Argonne&#8217;s MPICH2
+or OpenMPI.  MPICH can be downloaded from the <a class="reference external" href="http://www.mcs.anl.gov/research/projects/mpich2/">Argonne MPI site</a>.  OpenMPI can
+be downloaded from the <a class="reference external" href="http://www.open-mpi.org">OpenMPI site</a>.
 Other MPI packages should also work. If you are running on a big
 parallel platform, your system people or the vendor should have
 already installed a version of MPI, which is likely to be faster
@@ -367,62 +476,53 @@ and link with it.  If you use MPICH or OpenMPI, you will have to
 configure and build it for your platform.  The MPI configure script
 should have compiler options to enable you to use the same compiler
 you are using for the LAMMPS build, which can avoid problems that can
-arise when linking LAMMPS to the MPI library.
-</P>
-<P>If you just want to run LAMMPS on a single processor, you can use the
-dummy MPI library provided in src/STUBS, since you don't need a true
+arise when linking LAMMPS to the MPI library.</p>
+<p>If you just want to run LAMMPS on a single processor, you can use the
+dummy MPI library provided in src/STUBS, since you don&#8217;t need a true
 MPI library installed on your system.  See src/MAKE/Makefile.serial
 for how to specify the 3 MPI variables in this case.  You will also
 need to build the STUBS library for your platform before making LAMMPS
 itself.  Note that if you are building with src/MAKE/Makefile.serial,
-e.g. by typing "make serial", then the STUBS library is built for you.
-</P>
-<P>To build the STUBS library from the src directory, type "make
-mpi-stubs", or from the src/STUBS dir, type "make".  This should
+e.g. by typing &#8220;make serial&#8221;, then the STUBS library is built for you.</p>
+<p>To build the STUBS library from the src directory, type &#8220;make
+mpi-stubs&#8221;, or from the src/STUBS dir, type &#8220;make&#8221;.  This should
 create a libmpi_stubs.a file suitable for linking to LAMMPS.  If the
 build fails, you will need to edit the STUBS/Makefile for your
-platform.
-</P>
-<P>The file STUBS/mpi.c provides a CPU timer function called MPI_Wtime()
-that calls gettimeofday() .  If your system doesn't support
-gettimeofday() , you'll need to insert code to call another timer.
+platform.</p>
+<p>The file STUBS/mpi.c provides a CPU timer function called MPI_Wtime()
+that calls gettimeofday() .  If your system doesn&#8217;t support
+gettimeofday() , you&#8217;ll need to insert code to call another timer.
 Note that the ANSI-standard function clock() rolls over after an hour
 or so, and is therefore insufficient for timing long LAMMPS
-simulations.
-</P>
-<P><B>Step 6</B>
-</P>
-<P>The 3 FFT variables allow you to specify an FFT library which LAMMPS
+simulations.</p>
+<p><strong>Step 6</strong></p>
+<p>The 3 FFT variables allow you to specify an FFT library which LAMMPS
 uses (for performing 1d FFTs) when running the particle-particle
 particle-mesh (PPPM) option for long-range Coulombics via the
-<A HREF = "kspace_style.html">kspace_style</A> command.
-</P>
-<P>LAMMPS supports various open-source or vendor-supplied FFT libraries
+<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command.</p>
+<p>LAMMPS supports various open-source or vendor-supplied FFT libraries
 for this purpose.  If you leave these 3 variables blank, LAMMPS will
-use the open-source <A HREF = "http://kissfft.sf.net">KISS FFT library</A>, which is
+use the open-source <a class="reference external" href="http://kissfft.sf.net">KISS FFT library</a>, which is
 included in the LAMMPS distribution.  This library is portable to all
 platforms and for typical LAMMPS simulations is almost as fast as FFTW
 or vendor optimized libraries.  If you are not including the KSPACE
-package in your build, you can also leave the 3 variables blank.
-</P>
-<P>Otherwise, select which kinds of FFTs to use as part of the FFT_INC
+package in your build, you can also leave the 3 variables blank.</p>
+<p>Otherwise, select which kinds of FFTs to use as part of the FFT_INC
 setting by a switch of the form -DFFT_XXX.  Recommended values for XXX
 are: MKL, SCSL, FFTW2, and FFTW3.  Legacy options are: INTEL, SGI,
 ACML, and T3E.  For backward compatability, using -DFFT_FFTW will use
 the FFTW2 library.  Using -DFFT_NONE will use the KISS library
-described above.
-</P>
-<P>You may also need to set the FFT_INC, FFT_PATH, and FFT_LIB variables,
+described above.</p>
+<p>You may also need to set the FFT_INC, FFT_PATH, and FFT_LIB variables,
 so the compiler and linker can find the needed FFT header and library
-files.  Note that on some large parallel machines which use "modules"
+files.  Note that on some large parallel machines which use &#8220;modules&#8221;
 for their compile/link environements, you may simply need to include
 the correct module in your build environment.  Or the parallel machine
 may have a vendor-provided FFT library which the compiler has no
-trouble finding.
-</P>
-<P>FFTW is a fast, portable library that should also work on any
+trouble finding.</p>
+<p>FFTW is a fast, portable library that should also work on any
 platform.  You can download it from
-<A HREF = "http://www.fftw.org">www.fftw.org</A>.  Both the legacy version 2.1.X and
+<a class="reference external" href="http://www.fftw.org">www.fftw.org</a>.  Both the legacy version 2.1.X and
 the newer 3.X versions are supported as -DFFT_FFTW2 or -DFFT_FFTW3.
 Building FFTW for your box should be as simple as ./configure; make.
 Note that on some platforms FFTW2 has been pre-installed, and uses
@@ -431,9 +531,8 @@ e.g. sfftw.h, or dfftw.h instead of fftw.h.  In this case, you can
 specify an additional define variable for FFT_INC called -DFFTW_SIZE,
 which will select the correct include file.  In this case, for FFT_LIB
 you must also manually specify the correct library, namely -lsfftw or
--ldfftw.
-</P>
-<P>The FFT_INC variable also allows for a -DFFT_SINGLE setting that will
+-ldfftw.</p>
+<p>The FFT_INC variable also allows for a -DFFT_SINGLE setting that will
 use single-precision FFTs with PPPM, which can speed-up long-range
 calulations, particularly in parallel or on GPUs.  Fourier transform
 and related PPPM operations are somewhat insensitive to floating point
@@ -441,54 +540,42 @@ truncation errors and thus do not always need to be performed in
 double precision.  Using the -DFFT_SINGLE setting trades off a little
 accuracy for reduced memory use and parallel communication costs for
 transposing 3d FFT data.  Note that single precision FFTs have only
-been tested with the FFTW3, FFTW2, MKL, and KISS FFT options.
-</P>
-<P><B>Step 7</B>
-</P>
-<P>The 3 JPG variables allow you to specify a JPEG and/or PNG library
-which LAMMPS uses when writing out JPEG or PNG files via the <A HREF = "dump_image.html">dump
-image</A> command.  These can be left blank if you do not
+been tested with the FFTW3, FFTW2, MKL, and KISS FFT options.</p>
+<p><strong>Step 7</strong></p>
+<p>The 3 JPG variables allow you to specify a JPEG and/or PNG library
+which LAMMPS uses when writing out JPEG or PNG files via the <a class="reference internal" href="dump_image.html"><em>dump image</em></a> command.  These can be left blank if you do not
 use the -DLAMMPS_JPEG or -DLAMMPS_PNG switches discussed above in Step
-4, since in that case JPEG/PNG output will be disabled.
-</P>
-<P>A standard JPEG library usually goes by the name libjpeg.a or
+4, since in that case JPEG/PNG output will be disabled.</p>
+<p>A standard JPEG library usually goes by the name libjpeg.a or
 libjpeg.so and has an associated header file jpeglib.h.  Whichever
-JPEG library you have on your platform, you'll need to set the
+JPEG library you have on your platform, you&#8217;ll need to set the
 appropriate JPG_INC, JPG_PATH, and JPG_LIB variables, so that the
-compiler and linker can find it.
-</P>
-<P>A standard PNG library usually goes by the name libpng.a or libpng.so
+compiler and linker can find it.</p>
+<p>A standard PNG library usually goes by the name libpng.a or libpng.so
 and has an associated header file png.h.  Whichever PNG library you
-have on your platform, you'll need to set the appropriate JPG_INC,
+have on your platform, you&#8217;ll need to set the appropriate JPG_INC,
 JPG_PATH, and JPG_LIB variables, so that the compiler and linker can
-find it.
-</P>
-<P>As before, if these header and library files are in the usual place on
-your machine, you may not need to set these variables.
-</P>
-<P><B>Step 8</B>
-</P>
-<P>Note that by default only a few of LAMMPS optional packages are
-installed.  To build LAMMPS with optional packages, see <A HREF = "#start_3">this
-section</A> below, before proceeding to Step 9.
-</P>
-<P><B>Step 9</B>
-</P>
-<P>That's it.  Once you have a correct Makefile.foo, and you have
+find it.</p>
+<p>As before, if these header and library files are in the usual place on
+your machine, you may not need to set these variables.</p>
+<p><strong>Step 8</strong></p>
+<p>Note that by default only a few of LAMMPS optional packages are
+installed.  To build LAMMPS with optional packages, see <a class="reference internal" href="#start-3"><span>this section</span></a> below, before proceeding to Step 9.</p>
+<p><strong>Step 9</strong></p>
+<p>That&#8217;s it.  Once you have a correct Makefile.foo, and you have
 pre-built any other needed libraries (e.g. MPI, FFT, etc) all you need
-to do from the src directory is type something like this:
-</P>
-<PRE>make foo
+to do from the src directory is type something like this:</p>
+<div class="highlight-python"><div class="highlight"><pre>make foo
 or
-gmake foo 
-</PRE>
-<P>You should get the executable lmp_foo when the build is complete.
-</P>
-<HR>
-
-<A NAME = "start_2_3"></A><B><I>Errors that can occur when making LAMMPS:</I></B> 
-
-<P>IMPORTANT NOTE: If an error occurs when building LAMMPS, the compiler
+gmake foo
+</pre></div>
+</div>
+<p>You should get the executable lmp_foo when the build is complete.</p>
+<hr class="docutils" />
+<p id="start-2-3"><strong>*Errors that can occur when making LAMMPS:*</strong></p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If an error occurs when building LAMMPS, the compiler
 or linker will state very explicitly what the problem is.  The error
 message should give you a hint as to which of the steps above has
 failed, and what you need to do in order to fix it.  Building a code
@@ -496,332 +583,278 @@ with a Makefile is a very logical process.  The compiler and linker
 need to find the appropriate files and those files need to be
 compatible with LAMMPS source files.  When a make fails, there is
 usually a very simple reason, which you or a local expert will need to
-fix.
-</P>
-<P>Here are two non-obvious errors that can occur:
-</P>
-<P>(1) If the make command breaks immediately with errors that indicate
-it can't find files with a "*" in their names, this can be because
-your machine's native make doesn't support wildcard expansion in a
-makefile.  Try gmake instead of make.  If that doesn't work, try using
+fix.</p>
+</div>
+<p>Here are two non-obvious errors that can occur:</p>
+<p>(1) If the make command breaks immediately with errors that indicate
+it can&#8217;t find files with a &#8220;*&#8221; in their names, this can be because
+your machine&#8217;s native make doesn&#8217;t support wildcard expansion in a
+makefile.  Try gmake instead of make.  If that doesn&#8217;t work, try using
 a -f switch with your make command to use a pre-generated
-Makefile.list which explicitly lists all the needed files, e.g.
-</P>
-<PRE>make makelist
+Makefile.list which explicitly lists all the needed files, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>make makelist
 make -f Makefile.list linux
-gmake -f Makefile.list mac 
-</PRE>
-<P>The first "make" command will create a current Makefile.list with all
-the file names in your src dir.  The 2nd "make" command (make or
+gmake -f Makefile.list mac
+</pre></div>
+</div>
+<p>The first &#8220;make&#8221; command will create a current Makefile.list with all
+the file names in your src dir.  The 2nd &#8220;make&#8221; command (make or
 gmake) will use it to build LAMMPS.  Note that you should
-include/exclude any desired optional packages before using the "make
-makelist" command.
-</P>
-<P>(2) If you get an error that says something like 'identifier "atoll"
-is undefined', then your machine does not support "long long"
+include/exclude any desired optional packages before using the &#8220;make
+makelist&#8221; command.</p>
+<p>(2) If you get an error that says something like &#8216;identifier &#8220;atoll&#8221;
+is undefined&#8217;, then your machine does not support &#8220;long long&#8221;
 integers.  Try using the -DLAMMPS_LONGLONG_TO_LONG setting described
-above in Step 4.
-</P>
-<HR>
-
-<A NAME = "start_2_4"></A><B><I>Additional build tips:</I></B> 
-
-<P>(1) Building LAMMPS for multiple platforms.
-</P>
-<P>You can make LAMMPS for multiple platforms from the same src
+above in Step 4.</p>
+<hr class="docutils" />
+<p id="start-2-4"><strong>*Additional build tips:*</strong></p>
+<ol class="arabic simple">
+<li>Building LAMMPS for multiple platforms.</li>
+</ol>
+<p>You can make LAMMPS for multiple platforms from the same src
 directory.  Each target creates its own object sub-directory called
-Obj_target where it stores the system-specific *.o files.
-</P>
-<P>(2) Cleaning up.
-</P>
-<P>Typing "make clean-all" or "make clean-machine" will delete *.o object
+Obj_target where it stores the system-specific <a href="#id3"><span class="problematic" id="id4">*</span></a>.o files.</p>
+<ol class="arabic simple" start="2">
+<li>Cleaning up.</li>
+</ol>
+<p>Typing &#8220;make clean-all&#8221; or &#8220;make clean-machine&#8221; will delete <a href="#id5"><span class="problematic" id="id6">*</span></a>.o object
 files created when LAMMPS is built, for either all builds or for a
-particular machine.
-</P>
-<P>(3) Changing the LAMMPS size limits via -DLAMMPS_SMALLBIG or
--DLAMMPS_BIGBIG or -DLAMMPS_SMALLSMALL
-</P>
-<P>As explained above, any of these 3 settings can be specified on the
-LMP_INC line in your low-level src/MAKE/Makefile.foo.
-</P>
-<P>The default is -DLAMMPS_SMALLBIG which allows for systems with up to
+particular machine.</p>
+<p>(3) Changing the LAMMPS size limits via -DLAMMPS_SMALLBIG or
+-DLAMMPS_BIGBIG or -DLAMMPS_SMALLSMALL</p>
+<p>As explained above, any of these 3 settings can be specified on the
+LMP_INC line in your low-level src/MAKE/Makefile.foo.</p>
+<p>The default is -DLAMMPS_SMALLBIG which allows for systems with up to
 2^63 atoms and 2^63 timesteps (about 9e18). The atom limit is for
 atomic systems which do not store bond topology info and thus do not
 require atom IDs.  If you use atom IDs for atomic systems (which is
 the default) or if you use a molecular model, which stores bond
 topology info and thus requires atom IDs, the limit is 2^31 atoms
 (about 2 billion).  This is because the IDs are stored in 32-bit
-integers.
-</P>
-<P>Likewise, with this setting, the 3 image flags for each atom (see the
-<A HREF = "dump.html">dump</A> doc page for a discussion) are stored in a 32-bit
+integers.</p>
+<p>Likewise, with this setting, the 3 image flags for each atom (see the
+<a class="reference internal" href="dump.html"><em>dump</em></a> doc page for a discussion) are stored in a 32-bit
 integer, which means the atoms can only wrap around a periodic box (in
 each dimension) at most 512 times.  If atoms move through the periodic
-box more than this many times, the image flags will "roll over",
+box more than this many times, the image flags will &#8220;roll over&#8221;,
 e.g. from 511 to -512, which can cause diagnostics like the
-mean-squared displacement, as calculated by the <A HREF = "compute_msd.html">compute
-msd</A> command, to be faulty.
-</P>
-<P>To allow for larger atomic systems with atom IDs or larger molecular
+mean-squared displacement, as calculated by the <a class="reference internal" href="compute_msd.html"><em>compute msd</em></a> command, to be faulty.</p>
+<p>To allow for larger atomic systems with atom IDs or larger molecular
 systems or larger image flags, compile with -DLAMMPS_BIGBIG.  This
 stores atom IDs and image flags in 64-bit integers.  This enables
 atomic or molecular systems with atom IDS of up to 2^63 atoms (about
-9e18).  And image flags will not "roll over" until they reach 2^20 =
-1048576.
-</P>
-<P>If your system does not support 8-byte integers, you will need to
+9e18).  And image flags will not &#8220;roll over&#8221; until they reach 2^20 =
+1048576.</p>
+<p>If your system does not support 8-byte integers, you will need to
 compile with the -DLAMMPS_SMALLSMALL setting.  This will restrict the
 total number of atoms (for atomic or molecular systems) and timesteps
-to 2^31 (about 2 billion).  Image flags will roll over at 2^9 = 512.
-</P>
-<P>Note that in src/lmptype.h there are definitions of all these data
+to 2^31 (about 2 billion).  Image flags will roll over at 2^9 = 512.</p>
+<p>Note that in src/lmptype.h there are definitions of all these data
 types as well as the MPI data types associated with them.  The MPI
 types need to be consistent with the associated C data types, or else
 LAMMPS will generate a run-time error.  As far as we know, the
 settings defined in src/lmptype.h are portable and work on every
-current system.
-</P>
-<P>In all cases, the size of problem that can be run on a per-processor  
-basis is limited by 4-byte integer storage to 2^31 atoms per processor  
-(about 2 billion). This should not normally be a limitation since such  
-a problem would have a huge per-processor memory footprint due to  
-neighbor lists and would run very slowly in terms of CPU secs/timestep.
-</P>
-<HR>
-
-<A NAME = "start_2_5"></A><B><I>Building for a Mac:</I></B> 
-
-<P>OS X is BSD Unix, so it should just work.  See the
-src/MAKE/MACHINES/Makefile.mac and Makefile.mac_mpi files.
-</P>
-<HR>
-
-<A NAME = "start_2_6"></A><B><I>Building for Windows:</I></B> 
-
-<P>The LAMMPS download page has an option to download both a serial and
-parallel pre-built Windows executable.  See the <A HREF = "#start_6">Running
-LAMMPS</A> section for instructions on running these executables
-on a Windows box.
-</P>
-<P>The pre-built executables hosted on the <A HREF = "http://lammps.sandia.gov/download.html">LAMMPS download
-page</A> are built with a subset
+current system.</p>
+<p>In all cases, the size of problem that can be run on a per-processor
+basis is limited by 4-byte integer storage to 2^31 atoms per processor
+(about 2 billion). This should not normally be a limitation since such
+a problem would have a huge per-processor memory footprint due to
+neighbor lists and would run very slowly in terms of CPU secs/timestep.</p>
+<hr class="docutils" />
+<p id="start-2-5"><strong>*Building for a Mac:*</strong></p>
+<p>OS X is BSD Unix, so it should just work.  See the
+src/MAKE/MACHINES/Makefile.mac and Makefile.mac_mpi files.</p>
+<hr class="docutils" />
+<p id="start-2-6"><strong>*Building for Windows:*</strong></p>
+<p>The LAMMPS download page has an option to download both a serial and
+parallel pre-built Windows executable.  See the <a class="reference internal" href="#start-6"><span>Running LAMMPS</span></a> section for instructions on running these executables
+on a Windows box.</p>
+<p>The pre-built executables hosted on the <a class="reference external" href="http://lammps.sandia.gov/download.html">LAMMPS download page</a> are built with a subset
 of the available packages; see the download page for the list. These
 are single executable files.  No examples or documentation in
 included. You will need to download the full source code package to
-obtain those.
-</P>
-<P>As an alternative, you can download "daily builds" (and some older
+obtain those.</p>
+<p>As an alternative, you can download &#8220;daily builds&#8221; (and some older
 versions) of the installer packages from
-<A HREF = "http://rpm.lammps.org/windows.html">rpm.lammps.org/windows.html</A>.
+<a class="reference external" href="http://rpm.lammps.org/windows.html">rpm.lammps.org/windows.html</a>.
 These executables are built with most optional packages and the
-download includes documentation, some tools and most examples.
-</P>
-<P>If you want a Windows version with specific packages included and
-excluded, you can build it yourself.
-</P>
-<P>One way to do this is install and use cygwin to build LAMMPS with a
+download includes documentation, some tools and most examples.</p>
+<p>If you want a Windows version with specific packages included and
+excluded, you can build it yourself.</p>
+<p>One way to do this is install and use cygwin to build LAMMPS with a
 standard unix style make program, just as you would on a Linux box;
-see src/MAKE/MACHINES/Makefile.cygwin.
-</P>
-<P>The other way to do this is using Visual Studio and project files.
+see src/MAKE/MACHINES/Makefile.cygwin.</p>
+<p>The other way to do this is using Visual Studio and project files.
 See the src/WINDOWS directory and its README.txt file for instructions
-on both a basic build and a customized build with pacakges you select.
-</P>
-<HR>
-
-<H4><A NAME = "start_3"></A>2.3 Making LAMMPS with optional packages 
-</H4>
-<P>This section has the following sub-sections:
-</P>
-<UL><LI><A HREF = "#start_3_1">Package basics</A>
-<LI><A HREF = "#start_3_2">Including/excluding packages</A>
-<LI><A HREF = "#start_3_3">Packages that require extra libraries</A>
-<LI><A HREF = "#start_3_4">Packages that require Makefile.machine settings</A> 
-</UL>
-<P>Note that the following <A HREF = "#start_4">Section 2.4</A> describes the Make.py
+on both a basic build and a customized build with pacakges you select.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="making-lammps-with-optional-packages">
+<span id="start-3"></span><h2>2.3. Making LAMMPS with optional packages<a class="headerlink" href="#making-lammps-with-optional-packages" title="Permalink to this headline">¶</a></h2>
+<p>This section has the following sub-sections:</p>
+<ul class="simple">
+<li><a class="reference internal" href="#start-3-1"><span>Package basics</span></a></li>
+<li><a class="reference internal" href="#start-3-2"><span>Including/excluding packages</span></a></li>
+<li><a class="reference internal" href="#start-3-3"><span>Packages that require extra libraries</span></a></li>
+<li><a class="reference internal" href="#start-3-4"><span>Packages that require Makefile.machine settings</span></a></li>
+</ul>
+<p>Note that the following <a class="reference internal" href="#start-4"><span>Section 2.4</span></a> describes the Make.py
 tool which can be used to install/un-install packages and build the
 auxiliary libraries which some of them use.  It can also auto-edit a
-Makefile.machine to add settings needed by some packages.
-</P>
-<HR>
-
-<A NAME = "start_3_1"></A><B><I>Package basics:</I></B> 
-
-<P>The source code for LAMMPS is structured as a set of core files which
+Makefile.machine to add settings needed by some packages.</p>
+<hr class="docutils" />
+<p id="start-3-1"><strong>*Package basics:*</strong></p>
+<p>The source code for LAMMPS is structured as a set of core files which
 are always included, plus optional packages.  Packages are groups of
 files that enable a specific set of features.  For example, force
-fields for molecular systems or granular systems are in packages.
-</P>
-<P>You can see the list of all packages by typing "make package" from
+fields for molecular systems or granular systems are in packages.</p>
+<p>You can see the list of all packages by typing &#8220;make package&#8221; from
 within the src directory of the LAMMPS distribution.  This also lists
-various make commands that can be used to manipulate packages.
-</P>
-<P>If you use a command in a LAMMPS input script that is specific to a
+various make commands that can be used to manipulate packages.</p>
+<p>If you use a command in a LAMMPS input script that is specific to a
 particular package, you must have built LAMMPS with that package, else
 you will get an error that the style is invalid or the command is
-unknown.  Every command's doc page specfies if it is part of a
-package.  You can also type
-</P>
-<PRE>lmp_machine -h 
-</PRE>
-<P>to run your executable with the optional <A HREF = "#start_7">-h command-line
-switch</A> for "help", which will list the styles and commands
-known to your executable.
-</P>
-<P>There are two kinds of packages in LAMMPS, standard and user packages.
+unknown.  Every command&#8217;s doc page specfies if it is part of a
+package.  You can also type</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">lmp_machine</span> <span class="o">-</span><span class="n">h</span>
+</pre></div>
+</div>
+<p>to run your executable with the optional <a class="reference internal" href="#start-7"><span>-h command-line switch</span></a> for &#8220;help&#8221;, which will list the styles and commands
+known to your executable.</p>
+<p>There are two kinds of packages in LAMMPS, standard and user packages.
 More information about the contents of standard and user packages is
-given in <A HREF = "Section_packages.html">Section_packages</A> of the manual.  The
-difference between standard and user packages is as follows:
-</P>
-<P>Standard packages are supported by the LAMMPS developers and are
+given in <a class="reference internal" href="Section_packages.html"><em>Section_packages</em></a> of the manual.  The
+difference between standard and user packages is as follows:</p>
+<p>Standard packages are supported by the LAMMPS developers and are
 written in a syntax and style consistent with the rest of LAMMPS.
 This means we will answer questions about them, debug and fix them if
-necessary, and keep them compatible with future changes to LAMMPS.
-</P>
-<P>User packages have been contributed by users, and always begin with
+necessary, and keep them compatible with future changes to LAMMPS.</p>
+<p>User packages have been contributed by users, and always begin with
 the user prefix.  If they are a single command (single file), they are
 typically in the user-misc package.  Otherwise, they are a a set of
-files grouped together which add a specific functionality to the code.
-</P>
-<P>User packages don't necessarily meet the requirements of the standard
+files grouped together which add a specific functionality to the code.</p>
+<p>User packages don&#8217;t necessarily meet the requirements of the standard
 packages.  If you have problems using a feature provided in a user
 package, you will likely need to contact the contributor directly to
 get help.  Information on how to submit additions you make to LAMMPS
-as a user-contributed package is given in <A HREF = "Section_modify.html#mod_15">this
-section</A> of the documentation.
-</P>
-<P>Some packages (both standard and user) require additional libraries.
-See more details below.
-</P>
-<HR>
-
-<A NAME = "start_3_2"></A><B><I>Including/excluding packages:</I></B> 
-
-<P>To use or not use a package you must include or exclude it before
+as a user-contributed package is given in <a class="reference internal" href="Section_modify.html#mod-15"><span>this section</span></a> of the documentation.</p>
+<p>Some packages (both standard and user) require additional libraries.
+See more details below.</p>
+<hr class="docutils" />
+<p id="start-3-2"><strong>*Including/excluding packages:*</strong></p>
+<p>To use or not use a package you must include or exclude it before
 building LAMMPS.  From the src directory, this is typically as simple
-as:
-</P>
-<PRE>make yes-colloid
-make g++ 
-</PRE>
-<P>or
-</P>
-<PRE>make no-manybody
-make g++ 
-</PRE>
-<P>IMPORTANT NOTE: You should NOT include/exclude packages and build
+as:</p>
+<div class="highlight-python"><div class="highlight"><pre>make yes-colloid
+make g++
+</pre></div>
+</div>
+<p>or</p>
+<div class="highlight-python"><div class="highlight"><pre>make no-manybody
+make g++
+</pre></div>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">You should NOT include/exclude packages and build
 LAMMPS in a single make command by using multiple targets, e.g. make
 yes-colloid g++.  This is because the make procedure creates a list of
 source files that will be out-of-date for the build if the package
-configuration changes during the same command.
-</P>
-<P>Some packages have individual files that depend on other packages
+configuration changes during the same command.</p>
+</div>
+<p>Some packages have individual files that depend on other packages
 being included.  LAMMPS checks for this and does the right thing.
 I.e. individual files are only included if their dependencies are
 already included.  Likewise, if a package is excluded, other files
-dependent on that package are also excluded.
-</P>
-<P>If you will never run simulations that use the features in a
+dependent on that package are also excluded.</p>
+<p>If you will never run simulations that use the features in a
 particular packages, there is no reason to include it in your build.
 For some packages, this will keep you from having to build auxiliary
 libraries (see below), and will also produce a smaller executable
-which may run a bit faster.
-</P>
-<P>When you download a LAMMPS tarball, these packages are pre-installed
+which may run a bit faster.</p>
+<p>When you download a LAMMPS tarball, these packages are pre-installed
 in the src directory: KSPACE, MANYBODY,MOLECULE.  When you download
 LAMMPS source files from the SVN or Git repositories, no packages are
-pre-installed.
-</P>
-<P>Packages are included or excluded by typing "make yes-name" or "make
-no-name", where "name" is the name of the package in lower-case, e.g.
+pre-installed.</p>
+<p>Packages are included or excluded by typing &#8220;make yes-name&#8221; or &#8220;make
+no-name&#8221;, where &#8220;name&#8221; is the name of the package in lower-case, e.g.
 name = kspace for the KSPACE package or name = user-atc for the
-USER-ATC package.  You can also type "make yes-standard", "make
-no-standard", "make yes-std", "make no-std", "make yes-user", "make
-no-user", "make yes-all" or "make no-all" to include/exclude various
-sets of packages.  Type "make package" to see the all of the
-package-related make options.
-</P>
-<P>IMPORTANT NOTE: Inclusion/exclusion of a package works by simply
+USER-ATC package.  You can also type &#8220;make yes-standard&#8221;, &#8220;make
+no-standard&#8221;, &#8220;make yes-std&#8221;, &#8220;make no-std&#8221;, &#8220;make yes-user&#8221;, &#8220;make
+no-user&#8221;, &#8220;make yes-all&#8221; or &#8220;make no-all&#8221; to include/exclude various
+sets of packages.  Type &#8220;make package&#8221; to see the all of the
+package-related make options.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Inclusion/exclusion of a package works by simply
 moving files back and forth between the main src directory and
 sub-directories with the package name (e.g. src/KSPACE, src/USER-ATC),
 so that the files are seen or not seen when LAMMPS is built.  After
-you have included or excluded a package, you must re-build LAMMPS.
-</P>
-<P>Additional package-related make options exist to help manage LAMMPS
+you have included or excluded a package, you must re-build LAMMPS.</p>
+</div>
+<p>Additional package-related make options exist to help manage LAMMPS
 files that exist in both the src directory and in package
 sub-directories.  You do not normally need to use these commands
 unless you are editing LAMMPS files or have downloaded a patch from
-the LAMMPS WWW site.
-</P>
-<P>Typing "make package-update" or "make pu" will overwrite src files
+the LAMMPS WWW site.</p>
+<p>Typing &#8220;make package-update&#8221; or &#8220;make pu&#8221; will overwrite src files
 with files from the package sub-directories if the package has been
 included.  It should be used after a patch is installed, since patches
 only update the files in the package sub-directory, but not the src
-files.  Typing "make package-overwrite" will overwrite files in the
-package sub-directories with src files.
-</P>
-<P>Typing "make package-status" or "make ps" will show which packages are
+files.  Typing &#8220;make package-overwrite&#8221; will overwrite files in the
+package sub-directories with src files.</p>
+<p>Typing &#8220;make package-status&#8221; or &#8220;make ps&#8221; will show which packages are
 currently included. Of those that are included, it will list files
 that are different in the src directory and package sub-directory.
-Typing "make package-diff" lists all differences between these files.
-Again, type "make package" to see all of the package-related make
-options.
-</P>
-<HR>
-
-<A NAME = "start_3_3"></A><B><I>Packages that require extra libraries:</I></B> 
-
-<P>A few of the standard and user packages require additional auxiliary
+Typing &#8220;make package-diff&#8221; lists all differences between these files.
+Again, type &#8220;make package&#8221; to see all of the package-related make
+options.</p>
+<hr class="docutils" />
+<p id="start-3-3"><strong>*Packages that require extra libraries:*</strong></p>
+<p>A few of the standard and user packages require additional auxiliary
 libraries.  Most of them are provided with LAMMPS, in which case they
 must be compiled first, before LAMMPS is built if you wish to include
 that package.  If you get a LAMMPS build error about a missing
 library, this is likely the reason.  See the
-<A HREF = "Section_packages.html">Section_packages</A> doc page for a list of
-packages that have these kinds of auxiliary libraries.
-</P>
-<P>The lib directory in the distribution has sub-directories with package
+<a class="reference internal" href="Section_packages.html"><em>Section_packages</em></a> doc page for a list of
+packages that have these kinds of auxiliary libraries.</p>
+<p>The lib directory in the distribution has sub-directories with package
 names that correspond to the needed auxiliary libs, e.g. lib/reax.
 Each sub-directory has a README file that gives more details.  Code
 for most of the auxiliary libraries is included in that directory.
-Examples are the USER-ATC and MEAM packages.
-</P>
-<P>A few of the lib sub-directories do not include code, but do include
+Examples are the USER-ATC and MEAM packages.</p>
+<p>A few of the lib sub-directories do not include code, but do include
 instructions and sometimes scripts that automate the process of
 downloading the auxiliary library and installing it so LAMMPS can link
-to it.  Examples are the KIM and VORONOI and USER-MOLFILE packages.
-</P>
-<P>The lib/python directory (for the PYTHON package) contains only a
+to it.  Examples are the KIM and VORONOI and USER-MOLFILE packages.</p>
+<p>The lib/python directory (for the PYTHON package) contains only a
 choice of Makefile.lammps.* files.  This is because no auxiliary code
 or libraries are needed, only the Python library and other system libs
 that already available on your system.  However, the Makefile.lammps
 file is needed to tell the LAMMPS build which libs to use and where to
-find them.
-</P>
-<P>For libraries with provided code, the sub-directory README file
+find them.</p>
+<p>For libraries with provided code, the sub-directory README file
 (e.g. lib/reax/README) has instructions on how to build that library.
-Typically this is done by typing something like:
-</P>
-<PRE>make -f Makefile.g++ 
-</PRE>
-<P>If one of the provided Makefiles is not appropriate for your system
+Typically this is done by typing something like:</p>
+<div class="highlight-python"><div class="highlight"><pre>make -f Makefile.g++
+</pre></div>
+</div>
+<p>If one of the provided Makefiles is not appropriate for your system
 you will need to edit or add one.  Note that all the Makefiles have a
 setting for EXTRAMAKE at the top that specifies a Makefile.lammps.*
-file.
-</P>
-<P>If the library build is successful, it will produce 2 files in the lib
-directory:
-</P>
-<PRE>libpackage.a
-Makefile.lammps 
-</PRE>
-<P>The Makefile.lammps file will be a copy of the EXTRAMAKE file setting
-specified in the library Makefile.* you used.
-</P>
-<P>Note that you must insure that the settings in Makefile.lammps are
+file.</p>
+<p>If the library build is successful, it will produce 2 files in the lib
+directory:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">libpackage</span><span class="o">.</span><span class="n">a</span>
+<span class="n">Makefile</span><span class="o">.</span><span class="n">lammps</span>
+</pre></div>
+</div>
+<p>The Makefile.lammps file will be a copy of the EXTRAMAKE file setting
+specified in the library Makefile.* you used.</p>
+<p>Note that you must insure that the settings in Makefile.lammps are
 appropriate for your system.  If they are not, the LAMMPS build will
-fail.
-</P>
-<P>As explained in the lib/package/README files, the settings in
+fail.</p>
+<p>As explained in the lib/package/README files, the settings in
 Makefile.lammps are used to specify additional system libraries and
 their locations so that LAMMPS can build with the auxiliary library.
 For example, if the MEAM or REAX packages are used, the auxiliary
@@ -829,164 +862,170 @@ libraries consist of F90 code, built with a Fortran complier.  To link
 that library with LAMMPS (a C++ code) via whatever C++ compiler LAMMPS
 is built with, typically requires additional Fortran-to-C libraries be
 included in the link.  Another example are the BLAS and LAPACK
-libraries needed to use the USER-ATC or USER-AWPMD packages.
-</P>
-<P>For libraries without provided code, the sub-directory README file has
+libraries needed to use the USER-ATC or USER-AWPMD packages.</p>
+<p>For libraries without provided code, the sub-directory README file has
 information on where to download the library and how to build it,
 e.g. lib/voronoi/README.  The README files also describe how you must
-either (a) create soft links, via the "ln" command, in those
+either (a) create soft links, via the &#8220;ln&#8221; command, in those
 directories to point to where you built or installed the packages,
 or (b) check or edit the Makefile.lammps file in the same directory
-to provide that information.
-</P>
-<P>Some of the sub-directories, e.g. lib/voronoi, also have an install.py
+to provide that information.</p>
+<p>Some of the sub-directories, e.g. lib/voronoi, also have an install.py
 script which can be used to automate the process of
 downloading/building/installing the auxiliary library, and setting the
-needed soft links.  Type "python install.py" for further instructions.
-</P>
-<P>As with the sub-directories containing library code, if the soft links
+needed soft links.  Type &#8220;python install.py&#8221; for further instructions.</p>
+<p>As with the sub-directories containing library code, if the soft links
 or settings in the lib/package/Makefile.lammps files are not correct,
-the LAMMPS build will typically fail.
-</P>
-<HR>
-
-<A NAME = "start_3_4"></A><B><I>Packages that require Makefile.machine settings</I></B> 
-
-<P>A few packages require specific settings in Makefile.machine, to
+the LAMMPS build will typically fail.</p>
+<hr class="docutils" />
+<p id="start-3-4"><strong>*Packages that require Makefile.machine settings*</strong></p>
+<p>A few packages require specific settings in Makefile.machine, to
 either build or use the package effectively.  These are the
 USER-INTEL, KOKKOS, USER-OMP, and OPT packages.  The details of what
 flags to add or what variables to define are given on the doc pages
-that describe each of these accelerator packages in detail:
-</P>
-<UL><LI><A HREF = "accelerate_intel.html">USER-INTEL package</A>
-<LI><A HREF = "accelerate_kokkos.html">KOKKOS package</A>
-<LI><A HREF = "accelerate_omp.html">USER-OMP package</A>
-<LI><A HREF = "accelerate_opt.html">OPT package</A> 
-</UL>
-<P>Here is a brief summary of what Makefile.machine changes are needed.
-Note that the Make.py tool, described in the next <A HREF = "#start_4">Section
-2.4</A> can automatically add the needed info to an existing
-machine Makefile, using simple command-line arguments.
-</P>
-<P>In src/MAKE/OPTIONS see the following Makefiles for examples of the
-changes described below:
-</P>
-<UL><LI>Makefile.intel_cpu
-<LI>Makefile.intel_phi
-<LI>Makefile.kokkos_omp
-<LI>Makefile.kokkos_cuda
-<LI>Makefile.kokkos_phi
-<LI>Makefile.omp 
-</UL>
-<P>For the USER-INTEL package, you have 2 choices when building.  You can
+that describe each of these accelerator packages in detail:</p>
+<ul class="simple">
+<li><a class="reference internal" href="accelerate_intel.html"><em>USER-INTEL package</em></a></li>
+<li><a class="reference internal" href="accelerate_kokkos.html"><em>KOKKOS package</em></a></li>
+<li><a class="reference internal" href="accelerate_omp.html"><em>USER-OMP package</em></a></li>
+<li><a class="reference internal" href="accelerate_opt.html"><em>OPT package</em></a></li>
+</ul>
+<p>Here is a brief summary of what Makefile.machine changes are needed.
+Note that the Make.py tool, described in the next <a class="reference internal" href="#start-4"><span>Section 2.4</span></a> can automatically add the needed info to an existing
+machine Makefile, using simple command-line arguments.</p>
+<p>In src/MAKE/OPTIONS see the following Makefiles for examples of the
+changes described below:</p>
+<ul class="simple">
+<li>Makefile.intel_cpu</li>
+<li>Makefile.intel_phi</li>
+<li>Makefile.kokkos_omp</li>
+<li>Makefile.kokkos_cuda</li>
+<li>Makefile.kokkos_phi</li>
+<li>Makefile.omp</li>
+</ul>
+<p>For the USER-INTEL package, you have 2 choices when building.  You can
 build with CPU or Phi support.  The latter uses Xeon Phi chips in
-"offload" mode.  Each of these modes requires additional settings in
-your Makefile.machine for CCFLAGS and LINKFLAGS.
-</P>
-<P>For CPU mode (if using an Intel compiler):
-</P>
-<UL><LI>CCFLAGS: add -fopenmp, -DLAMMPS_MEMALIGN=64, -restrict, -xHost, -fno-alias, -ansi-alias, -override-limits
-<LI>LINKFLAGS: add -fopenmp 
-</UL>
-<P>For Phi mode add the following in addition to the CPU mode flags:
-</P>
-<UL><LI>CCFLAGS: add -DLMP_INTEL_OFFLOAD and 
-<LI>LINKFLAGS: add -offload 
-</UL>
-<P>And also add this to CCFLAGS:
-</P>
-<PRE>-offload-option,mic,compiler,"-fp-model fast=2 -mGLOB_default_function_attrs=\"gather_scatter_loop_unroll=4\"" 
-</PRE>
-<P>For the KOKKOS package, you have 3 choices when building.  You can
+&#8220;offload&#8221; mode.  Each of these modes requires additional settings in
+your Makefile.machine for CCFLAGS and LINKFLAGS.</p>
+<p>For CPU mode (if using an Intel compiler):</p>
+<ul class="simple">
+<li>CCFLAGS: add -fopenmp, -DLAMMPS_MEMALIGN=64, -restrict, -xHost, -fno-alias, -ansi-alias, -override-limits</li>
+<li>LINKFLAGS: add -fopenmp</li>
+</ul>
+<p>For Phi mode add the following in addition to the CPU mode flags:</p>
+<ul class="simple">
+<li>CCFLAGS: add -DLMP_INTEL_OFFLOAD and</li>
+<li>LINKFLAGS: add -offload</li>
+</ul>
+<p>And also add this to CCFLAGS:</p>
+<pre class="literal-block">
+-offload-option,mic,compiler,&quot;-fp-model fast=2 -mGLOB_default_function_attrs=&quot;gather_scatter_loop_unroll=4&quot;&quot;
+</pre>
+<p>For the KOKKOS package, you have 3 choices when building.  You can
 build with OMP or Cuda or Phi support.  Phi support uses Xeon Phi
-chips in "native" mode.  This can be done by setting the following
-variables in your Makefile.machine:
-</P>
-<UL><LI>for OMP support, set OMP = yes
-<LI>for Cuda support, set OMP = yes and CUDA = yes
-<LI>for Phi support, set OMP = yes and MIC = yes 
-</UL>
-<P>These can also be set as additional arguments to the make command, e.g.
-</P>
-<PRE>make g++ OMP=yes MIC=yes 
-</PRE>
-<P>Building the KOKKOS package with CUDA support requires a Makefile
-machine that uses the NVIDIA "nvcc" compiler, as well as an
-appropriate "arch" setting appropriate to the GPU hardware and NVIDIA
+chips in &#8220;native&#8221; mode.  This can be done by setting the following
+variables in your Makefile.machine:</p>
+<ul class="simple">
+<li>for OMP support, set OMP = yes</li>
+<li>for Cuda support, set OMP = yes and CUDA = yes</li>
+<li>for Phi support, set OMP = yes and MIC = yes</li>
+</ul>
+<p>These can also be set as additional arguments to the make command, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>make g++ OMP=yes MIC=yes
+</pre></div>
+</div>
+<p>Building the KOKKOS package with CUDA support requires a Makefile
+machine that uses the NVIDIA &#8220;nvcc&#8221; compiler, as well as an
+appropriate &#8220;arch&#8221; setting appropriate to the GPU hardware and NVIDIA
 software you have on your machine.  See
 src/MAKE/OPTIONS/Makefile.kokkos_cuda for an example of such a machine
-Makefile.
-</P>
-<P>For the USER-OMP package, your Makefile.machine needs additional
-settings for CCFLAGS and LINKFLAGS.
-</P>
-<UL><LI>CCFLAGS: add -fopenmp and -restrict
-<LI>LINKFLAGS: add -fopenmp 
-</UL>
-<P>For the OPT package, your Makefile.machine needs an additional
-settings for CCFLAGS.
-</P>
-<UL><LI>CCFLAGS: add -restrict 
-</UL>
-<HR>
-
-<H4><A NAME = "start_4"></A>2.4 Building LAMMPS via the Make.py script 
-</H4>
-<P>The src directory includes a Make.py script, written in Python, which
+Makefile.</p>
+<p>For the USER-OMP package, your Makefile.machine needs additional
+settings for CCFLAGS and LINKFLAGS.</p>
+<ul class="simple">
+<li>CCFLAGS: add -fopenmp and -restrict</li>
+<li>LINKFLAGS: add -fopenmp</li>
+</ul>
+<p>For the OPT package, your Makefile.machine needs an additional
+settings for CCFLAGS.</p>
+<ul class="simple">
+<li>CCFLAGS: add -restrict</li>
+</ul>
+<hr class="docutils" />
+</div>
+<div class="section" id="building-lammps-via-the-make-py-script">
+<span id="start-4"></span><h2>2.4. Building LAMMPS via the Make.py script<a class="headerlink" href="#building-lammps-via-the-make-py-script" title="Permalink to this headline">¶</a></h2>
+<p>The src directory includes a Make.py script, written in Python, which
 can be used to automate various steps of the build process.  It is
 particularly useful for working with the accelerator packages, as well
-as other packages which require auxiliary libraries to be built.
-</P>
-<P>The goal of the Make.py tool is to allow any complex multi-step LAMMPS
+as other packages which require auxiliary libraries to be built.</p>
+<p>The goal of the Make.py tool is to allow any complex multi-step LAMMPS
 build to be performed as a single Make.py command.  And you can
 archive the commands, so they can be re-invoked later via the -r
-(redo) switch.  If you find some LAMMPS build procedure that can't be
-done in a single Make.py command, let the developers know, and we'll
-see if we can augment the tool.
-</P>
-<P>You can run Make.py from the src directory by typing either:
-</P>
-<PRE>Make.py -h
-python Make.py -h 
-</PRE>
-<P>which will give you help info about the tool.  For the former to work,
+(redo) switch.  If you find some LAMMPS build procedure that can&#8217;t be
+done in a single Make.py command, let the developers know, and we&#8217;ll
+see if we can augment the tool.</p>
+<p>You can run Make.py from the src directory by typing either:</p>
+<div class="highlight-python"><div class="highlight"><pre>Make.py -h
+python Make.py -h
+</pre></div>
+</div>
+<p>which will give you help info about the tool.  For the former to work,
 you may need to edit the first line of Make.py to point to your local
-Python.  And you may need to insure the script is executable:
-</P>
-<PRE>chmod +x Make.py 
-</PRE>
-<P>Here are examples of build tasks you can perform with Make.py:
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD >Install/uninstall packages</TD><TD > Make.py -p no-lib kokkos omp intel</TD></TR>
-<TR><TD >Build specific auxiliary libs</TD><TD > Make.py -a lib-atc lib-meam</TD></TR>
-<TR><TD >Build libs for all installed packages</TD><TD > Make.py -p cuda gpu -gpu mode=double arch=31 -a lib-all</TD></TR>
-<TR><TD >Create a Makefile from scratch with compiler and MPI settings</TD><TD > Make.py -m none -cc g++ -mpi mpich -a file</TD></TR>
-<TR><TD >Augment Makefile.serial with settings for installed packages</TD><TD > Make.py -p intel -intel cpu -m serial -a file</TD></TR>
-<TR><TD >Add JPG and FFTW support to Makefile.mpi</TD><TD > Make.py -m mpi -jpg -fft fftw -a file</TD></TR>
-<TR><TD >Build LAMMPS with a parallel make using Makefile.mpi</TD><TD > Make.py -j 16 -m mpi -a exe</TD></TR>
-<TR><TD >Build LAMMPS and libs it needs using Makefile.serial with accelerator settings</TD><TD > Make.py -p gpu intel -intel cpu -a lib-all file serial 
-</TD></TR></TABLE></DIV>
-
-<P>The bench and examples directories give Make.py commands that can be
+Python.  And you may need to insure the script is executable:</p>
+<div class="highlight-python"><div class="highlight"><pre>chmod +x Make.py
+</pre></div>
+</div>
+<p>Here are examples of build tasks you can perform with Make.py:</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="58%" />
+<col width="42%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>Install/uninstall packages</td>
+<td>Make.py -p no-lib kokkos omp intel</td>
+</tr>
+<tr class="row-even"><td>Build specific auxiliary libs</td>
+<td>Make.py -a lib-atc lib-meam</td>
+</tr>
+<tr class="row-odd"><td>Build libs for all installed packages</td>
+<td>Make.py -p cuda gpu -gpu mode=double arch=31 -a lib-all</td>
+</tr>
+<tr class="row-even"><td>Create a Makefile from scratch with compiler and MPI settings</td>
+<td>Make.py -m none -cc g++ -mpi mpich -a file</td>
+</tr>
+<tr class="row-odd"><td>Augment Makefile.serial with settings for installed packages</td>
+<td>Make.py -p intel -intel cpu -m serial -a file</td>
+</tr>
+<tr class="row-even"><td>Add JPG and FFTW support to Makefile.mpi</td>
+<td>Make.py -m mpi -jpg -fft fftw -a file</td>
+</tr>
+<tr class="row-odd"><td>Build LAMMPS with a parallel make using Makefile.mpi</td>
+<td>Make.py -j 16 -m mpi -a exe</td>
+</tr>
+<tr class="row-even"><td>Build LAMMPS and libs it needs using Makefile.serial with accelerator settings</td>
+<td>Make.py -p gpu intel -intel cpu -a lib-all file serial</td>
+</tr>
+</tbody>
+</table>
+<p>The bench and examples directories give Make.py commands that can be
 used to build LAMMPS with the various packages and options needed to
 run all the benchmark and example input scripts.  See these files for
-more details:
-</P>
-<UL><LI>bench/README
-<LI>bench/FERMI/README
-<LI>bench/KEPLER/README
-<LI>bench/PHI/README
-<LI>examples/README
-<LI>examples/accelerate/README
-<LI>examples/accelerate/make.list 
-</UL>
-<P>All of the Make.py options and syntax help can be accessed by using
-the "-h" switch.
-</P>
-<P>E.g. typing "Make.py -h" gives
-</P>
-<PRE>Syntax: Make.py switch args ...
+more details:</p>
+<ul class="simple">
+<li>bench/README</li>
+<li>bench/FERMI/README</li>
+<li>bench/KEPLER/README</li>
+<li>bench/PHI/README</li>
+<li>examples/README</li>
+<li>examples/accelerate/README</li>
+<li>examples/accelerate/make.list</li>
+</ul>
+<p>All of the Make.py options and syntax help can be accessed by using
+the &#8220;-h&#8221; switch.</p>
+<p>E.g. typing &#8220;Make.py -h&#8221; gives</p>
+<div class="highlight-python"><div class="highlight"><pre>Syntax: Make.py switch args ...
   switches can be listed in any order
   help switch:
     -h prints help and syntax for all other specified switches
@@ -1001,82 +1040,80 @@ the "-h" switch.
     -atc, -awpmd, -colvars, -cuda
     -gpu, -meam, -poems, -qmmm, -reax
   switches for build and makefile options:
-    -intel, -kokkos, -cc, -mpi, -fft, -jpg, -png 
-</PRE>
-<P>Using the "-h" switch with other switches and actions gives additional
-info on all the other specified switches or actions.  The "-h" can be
+    -intel, -kokkos, -cc, -mpi, -fft, -jpg, -png
+</pre></div>
+</div>
+<p>Using the &#8220;-h&#8221; switch with other switches and actions gives additional
+info on all the other specified switches or actions.  The &#8220;-h&#8221; can be
 anywhere in the command-line and the other switches do not need their
-arguments.  E.g. type "Make.py -h -d -atc -intel" will print:
-</P>
-<PRE>-d dir
+arguments.  E.g. type &#8220;Make.py -h -d -atc -intel&#8221; will print:</p>
+<div class="highlight-python"><div class="highlight"><pre>-d dir
   dir = LAMMPS home dir
-  if -d not specified, working dir must be lammps/src 
-</PRE>
-<PRE>-atc make=suffix lammps=suffix2
+  if -d not specified, working dir must be lammps/src
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>-atc make=suffix lammps=suffix2
   all args are optional and can be in any order
   make = use Makefile.suffix (def = g++)
-  lammps = use Makefile.lammps.suffix2 (def = EXTRAMAKE in makefile) 
-</PRE>
-<PRE>-intel mode
+  lammps = use Makefile.lammps.suffix2 (def = EXTRAMAKE in makefile)
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>-intel mode
   mode = cpu or phi (def = cpu)
-    build Intel package for CPU or Xeon Phi 
-</PRE>
-<P>Note that Make.py never overwrites an existing Makefile.machine.
+    build Intel package for CPU or Xeon Phi
+</pre></div>
+</div>
+<p>Note that Make.py never overwrites an existing Makefile.machine.
 Instead, it creates src/MAKE/MINE/Makefile.auto, which you can save or
 rename if desired.  Likewise it creates an executable named
-src/lmp_auto, which you can rename using the -o switch if desired.
-</P>
-<P>The most recently executed Make.py commmand is saved in
-src/Make.py.last.  You can use the "-r" switch (for redo) to re-invoke
+src/lmp_auto, which you can rename using the -o switch if desired.</p>
+<p>The most recently executed Make.py commmand is saved in
+src/Make.py.last.  You can use the &#8220;-r&#8221; switch (for redo) to re-invoke
 the last command, or you can save a sequence of one or more Make.py
-commands to a file and invoke the file of commands using "-r".  You
+commands to a file and invoke the file of commands using &#8220;-r&#8221;.  You
 can also label the commands in the file and invoke one or more of them
-by name.
-</P>
-<P>A typical use of Make.py is to start with a valid Makefile.machine for
+by name.</p>
+<p>A typical use of Make.py is to start with a valid Makefile.machine for
 your system, that works for a vanilla LAMMPS build, i.e. when optional
 packages are not installed.  You can then use Make.py to add various
 settings (FFT, JPG, PNG) to the Makefile.machine as well as change its
 compiler and MPI options.  You can also add additional packages to the
-build, as well as build the needed supporting libraries.
-</P>
-<P>You can also use Make.py to create a new Makefile.machine from
-scratch, using the "-m none" switch, if you also specify what compiler
-and MPI options to use, via the "-cc" and "-mpi" switches.
-</P>
-<HR>
-
-<H4><A NAME = "start_5"></A>2.5 Building LAMMPS as a library 
-</H4>
-<P>LAMMPS can be built as either a static or shared library, which can
+build, as well as build the needed supporting libraries.</p>
+<p>You can also use Make.py to create a new Makefile.machine from
+scratch, using the &#8220;-m none&#8221; switch, if you also specify what compiler
+and MPI options to use, via the &#8220;-cc&#8221; and &#8220;-mpi&#8221; switches.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="building-lammps-as-a-library">
+<span id="start-5"></span><h2>2.5. Building LAMMPS as a library<a class="headerlink" href="#building-lammps-as-a-library" title="Permalink to this headline">¶</a></h2>
+<p>LAMMPS can be built as either a static or shared library, which can
 then be called from another application or a scripting language.  See
-<A HREF = "Section_howto.html#howto_10">this section</A> for more info on coupling
-LAMMPS to other codes.  See <A HREF = "Section_python.html">this section</A> for
-more info on wrapping and running LAMMPS from Python.
-</P>
-<H5><B>Static library:</B> 
-</H5>
-<P>To build LAMMPS as a static library (*.a file on Linux), type
-</P>
-<PRE>make foo mode=lib 
-</PRE>
-<P>where foo is the machine name.  This kind of library is typically used
+<a class="reference internal" href="Section_howto.html#howto-10"><span>this section</span></a> for more info on coupling
+LAMMPS to other codes.  See <a class="reference internal" href="Section_python.html"><em>this section</em></a> for
+more info on wrapping and running LAMMPS from Python.</p>
+<div class="section" id="static-library">
+<h3>2.5.1. <strong>Static library:</strong><a class="headerlink" href="#static-library" title="Permalink to this headline">¶</a></h3>
+<p>To build LAMMPS as a static library (<a href="#id7"><span class="problematic" id="id8">*</span></a>.a file on Linux), type</p>
+<div class="highlight-python"><div class="highlight"><pre>make foo mode=lib
+</pre></div>
+</div>
+<p>where foo is the machine name.  This kind of library is typically used
 to statically link a driver application to LAMMPS, so that you can
 insure all dependencies are satisfied at compile time.  This will use
 the ARCHIVE and ARFLAGS settings in src/MAKE/Makefile.foo.  The build
 will create the file liblammps_foo.a which another application can
 link to.  It will also create a soft link liblammps.a, which will
-point to the most recently built static library.
-</P>
-<H5><B>Shared library:</B> 
-</H5>
-<P>To build LAMMPS as a shared library (*.so file on Linux), which can be
-dynamically loaded, e.g. from Python, type
-</P>
-<PRE>make foo mode=shlib 
-</PRE>
-<P>where foo is the machine name.  This kind of library is required when
-wrapping LAMMPS with Python; see <A HREF = "Section_python.html">Section_python</A>
+point to the most recently built static library.</p>
+</div>
+<div class="section" id="shared-library">
+<h3>2.5.2. <strong>Shared library:</strong><a class="headerlink" href="#shared-library" title="Permalink to this headline">¶</a></h3>
+<p>To build LAMMPS as a shared library (<a href="#id9"><span class="problematic" id="id10">*</span></a>.so file on Linux), which can be
+dynamically loaded, e.g. from Python, type</p>
+<div class="highlight-python"><div class="highlight"><pre>make foo mode=shlib
+</pre></div>
+</div>
+<p>where foo is the machine name.  This kind of library is required when
+wrapping LAMMPS with Python; see <a class="reference internal" href="Section_python.html"><em>Section_python</em></a>
 for details.  This will use the SHFLAGS and SHLIBFLAGS settings in
 src/MAKE/Makefile.foo and perform the build in the directory
 Obj_shared_foo.  This is so that each file can be compiled with the
@@ -1084,9 +1121,8 @@ Obj_shared_foo.  This is so that each file can be compiled with the
 build will create the file liblammps_foo.so which another application
 can link to dyamically.  It will also create a soft link liblammps.so,
 which will point to the most recently built shared library.  This is
-the file the Python wrapper loads by default.
-</P>
-<P>Note that for a shared library to be usable by a calling program, all
+the file the Python wrapper loads by default.</p>
+<p>Note that for a shared library to be usable by a calling program, all
 the auxiliary libraries it depends on must also exist as shared
 libraries.  This will be the case for libraries included with LAMMPS,
 such as the dummy MPI library in src/STUBS or any package libraries in
@@ -1095,349 +1131,316 @@ the -fPIC switch.  However, if a library like MPI or FFTW does not
 exist as a shared library, the shared library build will generate an
 error.  This means you will need to install a shared library version
 of the auxiliary library.  The build instructions for the library
-should tell you how to do this.
-</P>
-<P>Here is an example of such errors when the system FFTW or provided
-lib/colvars library have not been built as shared libraries:
-</P>
-<PRE>/usr/bin/ld: /usr/local/lib/libfftw3.a(mapflags.o): relocation
-R_X86_64_32 against `.rodata' can not be used when making a shared
+should tell you how to do this.</p>
+<p>Here is an example of such errors when the system FFTW or provided
+lib/colvars library have not been built as shared libraries:</p>
+<div class="highlight-python"><div class="highlight"><pre>/usr/bin/ld: /usr/local/lib/libfftw3.a(mapflags.o): relocation
+R_X86_64_32 against `.rodata&#39; can not be used when making a shared
 object; recompile with -fPIC
-/usr/local/lib/libfftw3.a: could not read symbols: Bad value 
-</PRE>
-<PRE>/usr/bin/ld: ../../lib/colvars/libcolvars.a(colvarmodule.o):
-relocation R_X86_64_32 against `__pthread_key_create' can not be used
+/usr/local/lib/libfftw3.a: could not read symbols: Bad value
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>/usr/bin/ld: ../../lib/colvars/libcolvars.a(colvarmodule.o):
+relocation R_X86_64_32 against `__pthread_key_create&#39; can not be used
 when making a shared object; recompile with -fPIC
-../../lib/colvars/libcolvars.a: error adding symbols: Bad value 
-</PRE>
-<P>As an example, here is how to build and install the <A HREF = "http://www-unix.mcs.anl.gov/mpi">MPICH
-library</A>, a popular open-source version of MPI, distributed by
+../../lib/colvars/libcolvars.a: error adding symbols: Bad value
+</pre></div>
+</div>
+<p>As an example, here is how to build and install the <a class="reference external" href="http://www-unix.mcs.anl.gov/mpi">MPICH library</a>, a popular open-source version of MPI, distributed by
 Argonne National Labs, as a shared library in the default
-/usr/local/lib location:
-</P>
-
-
-<PRE>./configure --enable-shared
+/usr/local/lib location:</p>
+<div class="highlight-python"><div class="highlight"><pre>./configure --enable-shared
 make
-make install 
-</PRE>
-<P>You may need to use "sudo make install" in place of the last line if
+make install
+</pre></div>
+</div>
+<p>You may need to use &#8220;sudo make install&#8221; in place of the last line if
 you do not have write privileges for /usr/local/lib.  The end result
-should be the file /usr/local/lib/libmpich.so.
-</P>
-<H5><B>Additional requirement for using a shared library:</B> 
-</H5>
-<P>The operating system finds shared libraries to load at run-time using
+should be the file /usr/local/lib/libmpich.so.</p>
+</div>
+<div class="section" id="additional-requirement-for-using-a-shared-library">
+<h3>2.5.3. <strong>Additional requirement for using a shared library:</strong><a class="headerlink" href="#additional-requirement-for-using-a-shared-library" title="Permalink to this headline">¶</a></h3>
+<p>The operating system finds shared libraries to load at run-time using
 the environment variable LD_LIBRARY_PATH.  So you may wish to copy the
 file src/liblammps.so or src/liblammps_g++.so (for example) to a place
 the system can find it by default, such as /usr/local/lib, or you may
 wish to add the LAMMPS src directory to LD_LIBRARY_PATH, so that the
 current version of the shared library is always available to programs
-that use it.
-</P>
-<P>For the csh or tcsh shells, you would add something like this to your
-~/.cshrc file:
-</P>
-<PRE>setenv LD_LIBRARY_PATH $<I>LD_LIBRARY_PATH</I>:/home/sjplimp/lammps/src 
-</PRE>
-<H5><B>Calling the LAMMPS library:</B> 
-</H5>
-<P>Either flavor of library (static or shared0 allows one or more LAMMPS
-objects to be instantiated from the calling program.
-</P>
-<P>When used from a C++ program, all of LAMMPS is wrapped in a LAMMPS_NS
+that use it.</p>
+<p>For the csh or tcsh shells, you would add something like this to your
+~/.cshrc file:</p>
+<div class="highlight-python"><div class="highlight"><pre>setenv LD_LIBRARY_PATH $*LD_LIBRARY_PATH*:/home/sjplimp/lammps/src
+</pre></div>
+</div>
+</div>
+<div class="section" id="calling-the-lammps-library">
+<h3>2.5.4. <strong>Calling the LAMMPS library:</strong><a class="headerlink" href="#calling-the-lammps-library" title="Permalink to this headline">¶</a></h3>
+<p>Either flavor of library (static or shared0 allows one or more LAMMPS
+objects to be instantiated from the calling program.</p>
+<p>When used from a C++ program, all of LAMMPS is wrapped in a LAMMPS_NS
 namespace; you can safely use any of its classes and methods from
-within the calling code, as needed.
-</P>
-<P>When used from a C or Fortran program or a scripting language like
+within the calling code, as needed.</p>
+<p>When used from a C or Fortran program or a scripting language like
 Python, the library has a simple function-style interface, provided in
-src/library.cpp and src/library.h.
-</P>
-<P>See the sample codes in examples/COUPLE/simple for examples of C++ and
+src/library.cpp and src/library.h.</p>
+<p>See the sample codes in examples/COUPLE/simple for examples of C++ and
 C and Fortran codes that invoke LAMMPS thru its library interface.
 There are other examples as well in the COUPLE directory which are
-discussed in <A HREF = "Section_howto.html#howto_10">Section_howto 10</A> of the
-manual.  See <A HREF = "Section_python.html">Section_python</A> of the manual for a
+discussed in <a class="reference internal" href="Section_howto.html#howto-10"><span>Section_howto 10</span></a> of the
+manual.  See <a class="reference internal" href="Section_python.html"><em>Section_python</em></a> of the manual for a
 description of the Python wrapper provided with LAMMPS that operates
-through the LAMMPS library interface.
-</P>
-<P>The files src/library.cpp and library.h define the C-style API for
-using LAMMPS as a library.  See <A HREF = "Section_howto.html#howto_19">Section_howto
-19</A> of the manual for a description of the
-interface and how to extend it for your needs.
-</P>
-<HR>
-
-<H4><A NAME = "start_6"></A>2.6 Running LAMMPS 
-</H4>
-<P>By default, LAMMPS runs by reading commands from standard input.  Thus
-if you run the LAMMPS executable by itself, e.g.
-</P>
-<PRE>lmp_linux 
-</PRE>
-<P>it will simply wait, expecting commands from the keyboard.  Typically
+through the LAMMPS library interface.</p>
+<p>The files src/library.cpp and library.h define the C-style API for
+using LAMMPS as a library.  See <a class="reference internal" href="Section_howto.html#howto-19"><span>Section_howto 19</span></a> of the manual for a description of the
+interface and how to extend it for your needs.</p>
+<hr class="docutils" />
+</div>
+</div>
+<div class="section" id="running-lammps">
+<span id="start-6"></span><h2>2.6. Running LAMMPS<a class="headerlink" href="#running-lammps" title="Permalink to this headline">¶</a></h2>
+<p>By default, LAMMPS runs by reading commands from standard input.  Thus
+if you run the LAMMPS executable by itself, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">lmp_linux</span>
+</pre></div>
+</div>
+<p>it will simply wait, expecting commands from the keyboard.  Typically
 you should put commands in an input script and use I/O redirection,
-e.g.
-</P>
-<PRE>lmp_linux < in.file 
-</PRE>
-<P>For parallel environments this should also work.  If it does not, use
-the '-in' command-line switch, e.g.
-</P>
-<PRE>lmp_linux -in in.file 
-</PRE>
-<P><A HREF = "Section_commands.html">This section</A> describes how input scripts are
-structured and what commands they contain.
-</P>
-<P>You can test LAMMPS on any of the sample inputs provided in the
+e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>lmp_linux &lt; in.file
+</pre></div>
+</div>
+<p>For parallel environments this should also work.  If it does not, use
+the &#8216;-in&#8217; command-line switch, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>lmp_linux -in in.file
+</pre></div>
+</div>
+<p><a class="reference internal" href="Section_commands.html"><em>This section</em></a> describes how input scripts are
+structured and what commands they contain.</p>
+<p>You can test LAMMPS on any of the sample inputs provided in the
 examples or bench directory.  Input scripts are named in.* and sample
 outputs are named log.*.name.P where name is a machine and P is the
-number of processors it was run on.
-</P>
-<P>Here is how you might run a standard Lennard-Jones benchmark on a
-Linux box, using mpirun to launch a parallel job:
-</P>
-<PRE>cd src
+number of processors it was run on.</p>
+<p>Here is how you might run a standard Lennard-Jones benchmark on a
+Linux box, using mpirun to launch a parallel job:</p>
+<div class="highlight-python"><div class="highlight"><pre>cd src
 make linux
 cp lmp_linux ../bench
 cd ../bench
-mpirun -np 4 lmp_linux < in.lj 
-</PRE>
-<P>See <A HREF = "http://lammps.sandia.gov/bench.html">this page</A> for timings for this and the other benchmarks on
+mpirun -np 4 lmp_linux &lt; in.lj
+</pre></div>
+</div>
+<p>See <a class="reference external" href="http://lammps.sandia.gov/bench.html">this page</a> for timings for this and the other benchmarks on
 various platforms.  Note that some of the example scripts require
-LAMMPS to be built with one or more of its optional packages.
-</P>
-
-
-<HR>
-
-<P>On a Windows box, you can skip making LAMMPS and simply download an
+LAMMPS to be built with one or more of its optional packages.</p>
+<hr class="docutils" />
+<p>On a Windows box, you can skip making LAMMPS and simply download an
 executable, as described above, though the pre-packaged executables
-include only certain packages.
-</P>
-<P>To run a LAMMPS executable on a Windows machine, first decide whether
+include only certain packages.</p>
+<p>To run a LAMMPS executable on a Windows machine, first decide whether
 you want to download the non-MPI (serial) or the MPI (parallel)
 version of the executable. Download and save the version you have
-chosen.
-</P>
-<P>For the non-MPI version, follow these steps:
-</P>
-<UL><LI>Get a command prompt by going to Start->Run... , 
-then typing "cmd". 
-
-<LI>Move to the directory where you have saved lmp_win_no-mpi.exe
-(e.g. by typing: cd "Documents"). 
-
-<LI>At the command prompt, type "lmp_win_no-mpi -in in.lj", replacing in.lj
-with the name of your LAMMPS input script. 
-</UL>
-<P>For the MPI version, which allows you to run LAMMPS under Windows on 
-multiple processors, follow these steps:
-</P>
-<UL><LI>Download and install
-<A HREF = "http://www.mcs.anl.gov/research/projects/mpich2/downloads/index.php?s=downloads">MPICH2</A>
-for Windows. 
-
-<LI>You'll need to use the mpiexec.exe and smpd.exe files from the MPICH2
+chosen.</p>
+<p>For the non-MPI version, follow these steps:</p>
+<ul class="simple">
+<li>Get a command prompt by going to Start-&gt;Run... ,
+then typing &#8220;cmd&#8221;.</li>
+<li>Move to the directory where you have saved lmp_win_no-mpi.exe
+(e.g. by typing: cd &#8220;Documents&#8221;).</li>
+<li>At the command prompt, type &#8220;lmp_win_no-mpi -in in.lj&#8221;, replacing in.lj
+with the name of your LAMMPS input script.</li>
+</ul>
+<p>For the MPI version, which allows you to run LAMMPS under Windows on
+multiple processors, follow these steps:</p>
+<ul class="simple">
+<li>Download and install
+<a class="reference external" href="http://www.mcs.anl.gov/research/projects/mpich2/downloads/index.php?s=downloads">MPICH2</a>
+for Windows.</li>
+<li>You&#8217;ll need to use the mpiexec.exe and smpd.exe files from the MPICH2
 package. Put them in same directory (or path) as the LAMMPS Windows
-executable. 
-
-<LI>Get a command prompt by going to Start->Run... , 
-then typing "cmd". 
-
-<LI>Move to the directory where you have saved lmp_win_mpi.exe
-(e.g. by typing: cd "Documents"). 
-
-<LI>Then type something like this: "mpiexec -localonly 4 lmp_win_mpi -in
-in.lj", replacing in.lj with the name of your LAMMPS input script. 
-
-<LI>Note that you may need to provide smpd with a passphrase (it doesn't
-matter what you type). 
-
-<LI>In this mode, output may not immediately show up on the screen, so if
+executable.</li>
+<li>Get a command prompt by going to Start-&gt;Run... ,
+then typing &#8220;cmd&#8221;.</li>
+<li>Move to the directory where you have saved lmp_win_mpi.exe
+(e.g. by typing: cd &#8220;Documents&#8221;).</li>
+<li>Then type something like this: &#8220;mpiexec -localonly 4 lmp_win_mpi -in
+in.lj&#8221;, replacing in.lj with the name of your LAMMPS input script.</li>
+<li>Note that you may need to provide smpd with a passphrase (it doesn&#8217;t
+matter what you type).</li>
+<li>In this mode, output may not immediately show up on the screen, so if
 your input script takes a long time to execute, you may need to be
 patient before the output shows up. :l Alternatively, you can still
 use this executable to run on a single processor by typing something
-like: "lmp_win_mpi -in in.lj". 
-</UL>
-<HR>
-
-<P>The screen output from LAMMPS is described in the next section.  As it
-runs, LAMMPS also writes a log.lammps file with the same information.
-</P>
-<P>Note that this sequence of commands copies the LAMMPS executable
+like: &#8220;lmp_win_mpi -in in.lj&#8221;.</li>
+</ul>
+<hr class="docutils" />
+<p>The screen output from LAMMPS is described in the next section.  As it
+runs, LAMMPS also writes a log.lammps file with the same information.</p>
+<p>Note that this sequence of commands copies the LAMMPS executable
 (lmp_linux) to the directory with the input files.  This may not be
 necessary, but some versions of MPI reset the working directory to
 where the executable is, rather than leave it as the directory where
 you launch mpirun from (if you launch lmp_linux on its own and not
 under mpirun).  If that happens, LAMMPS will look for additional input
 files and write its output files to the executable directory, rather
-than your working directory, which is probably not what you want.
-</P>
-<P>If LAMMPS encounters errors in the input script or while running a
+than your working directory, which is probably not what you want.</p>
+<p>If LAMMPS encounters errors in the input script or while running a
 simulation it will print an ERROR message and stop or a WARNING
-message and continue.  See <A HREF = "Section_errors.html">Section_errors</A> for a
-discussion of the various kinds of errors LAMMPS can or can't detect,
-a list of all ERROR and WARNING messages, and what to do about them.
-</P>
-<P>LAMMPS can run a problem on any number of processors, including a
+message and continue.  See <a class="reference internal" href="Section_errors.html"><em>Section_errors</em></a> for a
+discussion of the various kinds of errors LAMMPS can or can&#8217;t detect,
+a list of all ERROR and WARNING messages, and what to do about them.</p>
+<p>LAMMPS can run a problem on any number of processors, including a
 single processor.  In theory you should get identical answers on any
 number of processors and on any machine.  In practice, numerical
 round-off can cause slight differences and eventual divergence of
-molecular dynamics phase space trajectories.
-</P>
-<P>LAMMPS can run as large a problem as will fit in the physical memory
+molecular dynamics phase space trajectories.</p>
+<p>LAMMPS can run as large a problem as will fit in the physical memory
 of one or more processors.  If you run out of memory, you must run on
-more processors or setup a smaller problem.
-</P>
-<HR>
-
-<H4><A NAME = "start_7"></A>2.7 Command-line options 
-</H4>
-<P>At run time, LAMMPS recognizes several optional command-line switches
+more processors or setup a smaller problem.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="command-line-options">
+<span id="start-7"></span><h2>2.7. Command-line options<a class="headerlink" href="#command-line-options" title="Permalink to this headline">¶</a></h2>
+<p>At run time, LAMMPS recognizes several optional command-line switches
 which may be used in any order.  Either the full word or a one-or-two
-letter abbreviation can be used:
-</P>
-<UL><LI>-c or -cuda
-<LI>-e or -echo
-<LI>-h or -help
-<LI>-i or -in
-<LI>-k or -kokkos
-<LI>-l or -log
-<LI>-nc or -nocite
-<LI>-pk or -package
-<LI>-p or -partition
-<LI>-pl or -plog
-<LI>-ps or -pscreen
-<LI>-r or -restart
-<LI>-ro or -reorder
-<LI>-sc or -screen
-<LI>-sf or -suffix
-<LI>-v or -var 
-</UL>
-<P>For example, lmp_ibm might be launched as follows:
-</P>
-<PRE>mpirun -np 16 lmp_ibm -v f tmp.out -l my.log -sc none < in.alloy
-mpirun -np 16 lmp_ibm -var f tmp.out -log my.log -screen none < in.alloy 
-</PRE>
-<P>Here are the details on the options:
-</P>
-<PRE>-cuda on/off 
-</PRE>
-<P>Explicitly enable or disable CUDA support, as provided by the
+letter abbreviation can be used:</p>
+<ul class="simple">
+<li>-c or -cuda</li>
+<li>-e or -echo</li>
+<li>-h or -help</li>
+<li>-i or -in</li>
+<li>-k or -kokkos</li>
+<li>-l or -log</li>
+<li>-nc or -nocite</li>
+<li>-pk or -package</li>
+<li>-p or -partition</li>
+<li>-pl or -plog</li>
+<li>-ps or -pscreen</li>
+<li>-r or -restart</li>
+<li>-ro or -reorder</li>
+<li>-sc or -screen</li>
+<li>-sf or -suffix</li>
+<li>-v or -var</li>
+</ul>
+<p>For example, lmp_ibm might be launched as follows:</p>
+<div class="highlight-python"><div class="highlight"><pre>mpirun -np 16 lmp_ibm -v f tmp.out -l my.log -sc none &lt; in.alloy
+mpirun -np 16 lmp_ibm -var f tmp.out -log my.log -screen none &lt; in.alloy
+</pre></div>
+</div>
+<p>Here are the details on the options:</p>
+<div class="highlight-python"><div class="highlight"><pre>-cuda on/off
+</pre></div>
+</div>
+<p>Explicitly enable or disable CUDA support, as provided by the
 USER-CUDA package.  Even if LAMMPS is built with this package, as
-described above in <A HREF = "#start_3">Section 2.3</A>, this switch must be set to
+described above in <a class="reference internal" href="#start-3"><span>Section 2.3</span></a>, this switch must be set to
 enable running with the CUDA-enabled styles the package provides.  If
 the switch is not set (the default), LAMMPS will operate as if the
 USER-CUDA package were not installed; i.e. you can run standard LAMMPS
-or with the GPU package, for testing or benchmarking purposes.
-</P>
-<PRE>-echo style 
-</PRE>
-<P>Set the style of command echoing.  The style can be <I>none</I> or <I>screen</I>
-or <I>log</I> or <I>both</I>.  Depending on the style, each command read from
+or with the GPU package, for testing or benchmarking purposes.</p>
+<div class="highlight-python"><div class="highlight"><pre>-echo style
+</pre></div>
+</div>
+<p>Set the style of command echoing.  The style can be <em>none</em> or <em>screen</em>
+or <em>log</em> or <em>both</em>.  Depending on the style, each command read from
 the input script will be echoed to the screen and/or logfile.  This
 can be useful to figure out which line of your script is causing an
-input error.  The default value is <I>log</I>.  The echo style can also be
-set by using the <A HREF = "echo.html">echo</A> command in the input script itself.
-</P>
-<PRE>-help 
-</PRE>
-<P>Print a brief help summary and a list of options compiled into this
+input error.  The default value is <em>log</em>.  The echo style can also be
+set by using the <a class="reference internal" href="echo.html"><em>echo</em></a> command in the input script itself.</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="o">-</span><span class="n">help</span>
+</pre></div>
+</div>
+<p>Print a brief help summary and a list of options compiled into this
 executable for each LAMMPS style (atom_style, fix, compute,
 pair_style, bond_style, etc).  This can tell you if the command you
 want to use was included via the appropriate package at compile time.
 LAMMPS will print the info and immediately exit if this switch is
-used.
-</P>
-<PRE>-in file 
-</PRE>
-<P>Specify a file to use as an input script.  This is an optional switch
+used.</p>
+<div class="highlight-python"><div class="highlight"><pre>-in file
+</pre></div>
+</div>
+<p>Specify a file to use as an input script.  This is an optional switch
 when running LAMMPS in one-partition mode.  If it is not specified,
 LAMMPS reads its script from standard input, typically from a script
-via I/O redirection; e.g. lmp_linux < in.run.  I/O redirection should
+via I/O redirection; e.g. lmp_linux &lt; in.run.  I/O redirection should
 also work in parallel, but if it does not (in the unlikely case that
 an MPI implementation does not support it), then use the -in flag.
 Note that this is a required switch when running LAMMPS in
 multi-partition mode, since multiple processors cannot all read from
-stdin.
-</P>
-<PRE>-kokkos on/off keyword/value ... 
-</PRE>
-<P>Explicitly enable or disable KOKKOS support, as provided by the KOKKOS
+stdin.</p>
+<div class="highlight-python"><div class="highlight"><pre>-kokkos on/off keyword/value ...
+</pre></div>
+</div>
+<p>Explicitly enable or disable KOKKOS support, as provided by the KOKKOS
 package.  Even if LAMMPS is built with this package, as described
-above in <A HREF = "#start_3">Section 2.3</A>, this switch must be set to enable
+above in <a class="reference internal" href="#start-3"><span>Section 2.3</span></a>, this switch must be set to enable
 running with the KOKKOS-enabled styles the package provides.  If the
 switch is not set (the default), LAMMPS will operate as if the KOKKOS
 package were not installed; i.e. you can run standard LAMMPS or with
 the GPU or USER-CUDA or USER-OMP packages, for testing or benchmarking
-purposes.
-</P>
-<P>Additional optional keyword/value pairs can be specified which
+purposes.</p>
+<p>Additional optional keyword/value pairs can be specified which
 determine how Kokkos will use the underlying hardware on your
 platform.  These settings apply to each MPI task you launch via the
-"mpirun" or "mpiexec" command.  You may choose to run one or more MPI
+&#8220;mpirun&#8221; or &#8220;mpiexec&#8221; command.  You may choose to run one or more MPI
 tasks per physical node.  Note that if you are running on a desktop
 machine, you typically have one physical node.  On a cluster or
-supercomputer there may be dozens or 1000s of physical nodes.
-</P>
-<P>Either the full word or an abbreviation can be used for the keywords.
+supercomputer there may be dozens or 1000s of physical nodes.</p>
+<p>Either the full word or an abbreviation can be used for the keywords.
 Note that the keywords do not use a leading minus sign.  I.e. the
-keyword is "t", not "-t".  Also note that each of the keywords has a
+keyword is &#8220;t&#8221;, not &#8220;-t&#8221;.  Also note that each of the keywords has a
 default setting.  Example of when to use these options and what
-settings to use on different platforms is given in <A HREF = "Section_accelerate.html#acc_8">Section
-5.8</A>.
-</P>
-<UL><LI>d or device
-<LI>g or gpus
-<LI>t or threads
-<LI>n or numa 
-</UL>
-<PRE>device Nd 
-</PRE>
-<P>This option is only relevant if you built LAMMPS with CUDA=yes, you
+settings to use on different platforms is given in <span class="xref std std-ref">Section 5.8</span>.</p>
+<ul class="simple">
+<li>d or device</li>
+<li>g or gpus</li>
+<li>t or threads</li>
+<li>n or numa</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>device Nd
+</pre></div>
+</div>
+<p>This option is only relevant if you built LAMMPS with CUDA=yes, you
 have more than one GPU per node, and if you are running with only one
 MPI task per node.  The Nd setting is the ID of the GPU on the node to
 run on.  By default Nd = 0.  If you have multiple GPUs per node, they
 have consecutive IDs numbered as 0,1,2,etc.  This setting allows you
 to launch multiple independent jobs on the node, each with a single
-MPI task per node, and assign each job to run on a different GPU.
-</P>
-<PRE>gpus Ng Ns 
-</PRE>
-<P>This option is only relevant if you built LAMMPS with CUDA=yes, you
+MPI task per node, and assign each job to run on a different GPU.</p>
+<div class="highlight-python"><div class="highlight"><pre>gpus Ng Ns
+</pre></div>
+</div>
+<p>This option is only relevant if you built LAMMPS with CUDA=yes, you
 have more than one GPU per node, and you are running with multiple MPI
 tasks per node (up to one per GPU).  The Ng setting is how many GPUs
 you will use.  The Ns setting is optional.  If set, it is the ID of a
 GPU to skip when assigning MPI tasks to GPUs.  This may be useful if
 your desktop system reserves one GPU to drive the screen and the rest
 are intended for computational work like running LAMMPS.  By default
-Ng = 1 and Ns is not set.
-</P>
-<P>Depending on which flavor of MPI you are running, LAMMPS will look for
-one of these 3 environment variables
-</P>
-<PRE>SLURM_LOCALID (various MPI variants compiled with SLURM support)
+Ng = 1 and Ns is not set.</p>
+<p>Depending on which flavor of MPI you are running, LAMMPS will look for
+one of these 3 environment variables</p>
+<div class="highlight-python"><div class="highlight"><pre>SLURM_LOCALID (various MPI variants compiled with SLURM support)
 MV2_COMM_WORLD_LOCAL_RANK (Mvapich)
-OMPI_COMM_WORLD_LOCAL_RANK (OpenMPI) 
-</PRE>
-<P>which are initialized by the "srun", "mpirun" or "mpiexec" commands.
+OMPI_COMM_WORLD_LOCAL_RANK (OpenMPI)
+</pre></div>
+</div>
+<p>which are initialized by the &#8220;srun&#8221;, &#8220;mpirun&#8221; or &#8220;mpiexec&#8221; commands.
 The environment variable setting for each MPI rank is used to assign a
-unique GPU ID to the MPI task.
-</P>
-<PRE>threads Nt 
-</PRE>
-<P>This option assigns Nt number of threads to each MPI task for
+unique GPU ID to the MPI task.</p>
+<div class="highlight-python"><div class="highlight"><pre>threads Nt
+</pre></div>
+</div>
+<p>This option assigns Nt number of threads to each MPI task for
 performing work when Kokkos is executing in OpenMP or pthreads mode.
 The default is Nt = 1, which essentially runs in MPI-only mode.  If
 there are Np MPI tasks per physical node, you generally want Np*Nt =
 the number of physical cores per node, to use your available hardware
 optimally.  This also sets the number of threads used by the host when
-LAMMPS is compiled with CUDA=yes.
-</P>
-<PRE>numa Nm 
-</PRE>
-<P>This option is only relevant when using pthreads with hwloc support.
+LAMMPS is compiled with CUDA=yes.</p>
+<div class="highlight-python"><div class="highlight"><pre>numa Nm
+</pre></div>
+</div>
+<p>This option is only relevant when using pthreads with hwloc support.
 In this case Nm defines the number of NUMA regions (typicaly sockets)
 on a node which will be utilizied by a single MPI rank.  By default Nm
 = 1.  If this option is used the total number of worker-threads per
@@ -1445,47 +1448,46 @@ MPI rank is threads*numa.  Currently it is always almost better to
 assign at least one MPI rank per NUMA region, and leave numa set to
 its default value of 1. This is because letting a single process span
 multiple NUMA regions induces a significant amount of cross NUMA data
-traffic which is slow.
-</P>
-<PRE>-log file 
-</PRE>
-<P>Specify a log file for LAMMPS to write status information to.  In
+traffic which is slow.</p>
+<div class="highlight-python"><div class="highlight"><pre>-log file
+</pre></div>
+</div>
+<p>Specify a log file for LAMMPS to write status information to.  In
 one-partition mode, if the switch is not used, LAMMPS writes to the
 file log.lammps.  If this switch is used, LAMMPS writes to the
 specified file.  In multi-partition mode, if the switch is not used, a
 log.lammps file is created with hi-level status information.  Each
 partition also writes to a log.lammps.N file where N is the partition
 ID.  If the switch is specified in multi-partition mode, the hi-level
-logfile is named "file" and each partition also logs information to a
+logfile is named &#8220;file&#8221; and each partition also logs information to a
 file.N.  For both one-partition and multi-partition mode, if the
-specified file is "none", then no log files are created.  Using a
-<A HREF = "log.html">log</A> command in the input script will override this setting.
-Option -plog will override the name of the partition log files file.N.
-</P>
-<PRE>-nocite 
-</PRE>
-<P>Disable writing the log.cite file which is normally written to list
+specified file is &#8220;none&#8221;, then no log files are created.  Using a
+<a class="reference internal" href="log.html"><em>log</em></a> command in the input script will override this setting.
+Option -plog will override the name of the partition log files file.N.</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="o">-</span><span class="n">nocite</span>
+</pre></div>
+</div>
+<p>Disable writing the log.cite file which is normally written to list
 references for specific cite-able features used during a LAMMPS run.
-See the <A HREF = "http://lammps.sandia.gov/cite.html">citation page</A> for more
-details.
-</P>
-<PRE>-package style args .... 
-</PRE>
-<P>Invoke the <A HREF = "package.html">package</A> command with style and args.  The
+See the <a class="reference external" href="http://lammps.sandia.gov/cite.html">citation page</a> for more
+details.</p>
+<div class="highlight-python"><div class="highlight"><pre>-package style args ....
+</pre></div>
+</div>
+<p>Invoke the <a class="reference internal" href="package.html"><em>package</em></a> command with style and args.  The
 syntax is the same as if the command appeared at the top of the input
-script.  For example "-package gpu 2" or "-pk gpu 2" is the same as
-<A HREF = "package.html">package gpu 2</A> in the input script.  The possible styles
-and args are documented on the <A HREF = "package.html">package</A> doc page.  This
+script.  For example &#8220;-package gpu 2&#8221; or &#8220;-pk gpu 2&#8221; is the same as
+<a class="reference internal" href="package.html"><em>package gpu 2</em></a> in the input script.  The possible styles
+and args are documented on the <a class="reference internal" href="package.html"><em>package</em></a> doc page.  This
 switch can be used multiple times, e.g. to set options for the
-USER-INTEL and USER-OMP packages which can be used together.
-</P>
-<P>Along with the "-suffix" command-line switch, this is a convenient
+USER-INTEL and USER-OMP packages which can be used together.</p>
+<p>Along with the &#8220;-suffix&#8221; command-line switch, this is a convenient
 mechanism for invoking accelerator packages and their options without
-having to edit an input script.
-</P>
-<PRE>-partition 8x2 4 5 ... 
-</PRE>
-<P>Invoke LAMMPS in multi-partition mode.  When LAMMPS is run on P
+having to edit an input script.</p>
+<div class="highlight-python"><div class="highlight"><pre>-partition 8x2 4 5 ...
+</pre></div>
+</div>
+<p>Invoke LAMMPS in multi-partition mode.  When LAMMPS is run on P
 processors and this switch is not used, LAMMPS runs in one partition,
 i.e. all P processors run a single simulation.  If this switch is
 used, the P processors are split into separate partitions and each
@@ -1494,23 +1496,21 @@ specify the number of processors in each partition.  Arguments of the
 form MxN mean M partitions, each with N processors.  Arguments of the
 form N mean a single partition with N processors.  The sum of
 processors in all partitions must equal P.  Thus the command
-"-partition 8x2 4 5" has 10 partitions and runs on a total of 25
-processors.
-</P>
-<P>Running with multiple partitions can e useful for running
-<A HREF = "Section_howto.html#howto_5">multi-replica simulations</A>, where each
+&#8220;-partition 8x2 4 5&#8221; has 10 partitions and runs on a total of 25
+processors.</p>
+<p>Running with multiple partitions can e useful for running
+<a class="reference internal" href="Section_howto.html#howto-5"><span>multi-replica simulations</span></a>, where each
 replica runs on on one or a few processors.  Note that with MPI
 installed on a machine (e.g. your desktop), you can run on more
-(virtual) processors than you have physical processors.
-</P>
-<P>To run multiple independent simulatoins from one input script, using
-multiple partitions, see <A HREF = "Section_howto.html#howto_4">Section_howto 4</A>
-of the manual.  World- and universe-style <A HREF = "variable.html">variables</A>
-are useful in this context.
-</P>
-<PRE>-plog file 
-</PRE>
-<P>Specify the base name for the partition log files, so partition N
+(virtual) processors than you have physical processors.</p>
+<p>To run multiple independent simulatoins from one input script, using
+multiple partitions, see <a class="reference internal" href="Section_howto.html#howto-4"><span>Section_howto 4</span></a>
+of the manual.  World- and universe-style <a class="reference internal" href="variable.html"><em>variables</em></a>
+are useful in this context.</p>
+<div class="highlight-python"><div class="highlight"><pre>-plog file
+</pre></div>
+</div>
+<p>Specify the base name for the partition log files, so partition N
 writes log information to file.N. If file is none, then no partition
 log files are created.  This overrides the filename specified in the
 -log command-line option.  This option is useful when working with
@@ -1518,11 +1518,11 @@ large numbers of partitions, allowing the partition log files to be
 suppressed (-plog none) or placed in a sub-directory (-plog
 replica_files/log.lammps) If this option is not used the log file for
 partition N is log.lammps.N or whatever is specified by the -log
-command-line option.
-</P>
-<PRE>-pscreen file 
-</PRE>
-<P>Specify the base name for the partition screen file, so partition N
+command-line option.</p>
+<div class="highlight-python"><div class="highlight"><pre>-pscreen file
+</pre></div>
+</div>
+<p>Specify the base name for the partition screen file, so partition N
 writes screen information to file.N. If file is none, then no
 partition screen files are created.  This overrides the filename
 specified in the -screen command-line option.  This option is useful
@@ -1530,84 +1530,80 @@ when working with large numbers of partitions, allowing the partition
 screen files to be suppressed (-pscreen none) or placed in a
 sub-directory (-pscreen replica_files/screen).  If this option is not
 used the screen file for partition N is screen.N or whatever is
-specified by the -screen command-line option.
-</P>
-<PRE>-restart restartfile <I>remap</I> datafile keyword value ... 
-</PRE>
-<P>Convert the restart file into a data file and immediately exit.  This
+specified by the -screen command-line option.</p>
+<pre class="literal-block">
+-restart restartfile <em>remap</em> datafile keyword value ...
+</pre>
+<p>Convert the restart file into a data file and immediately exit.  This
 is the same operation as if the following 2-line input script were
-run:
-</P>
-<PRE>read_restart restartfile <I>remap</I>
-write_data datafile keyword value ... 
-</PRE>
-<P>Note that the specified restartfile and datafile can have wild-card
-characters ("*",%") as described by the
-<A HREF = "read_restart.html">read_restart</A> and <A HREF = "write_data.html">write_data</A>
+run:</p>
+<pre class="literal-block">
+read_restart restartfile <em>remap</em>
+write_data datafile keyword value ...
+</pre>
+<p>Note that the specified restartfile and datafile can have wild-card
+characters (&#8220;*&#8221;,%&#8221;) as described by the
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> and <a class="reference internal" href="write_data.html"><em>write_data</em></a>
 commands.  But a filename such as file.* will need to be enclosed in
-quotes to avoid shell expansion of the "*" character.
-</P>
-<P>Note that following restartfile, the optional flag <I>remap</I> can be
+quotes to avoid shell expansion of the &#8220;*&#8221; character.</p>
+<p>Note that following restartfile, the optional flag <em>remap</em> can be
 used.  This has the same effect as adding it to the
-<A HREF = "read_restart.html">read_restart</A> command, as explained on its doc
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command, as explained on its doc
 page.  This is only useful if the reading of the restart file triggers
 an error that atoms have been lost.  In that case, use of the remap
-flag should allow the data file to still be produced.
-</P>
-<P>Also note that following datafile, the same optional keyword/value
-pairs can be listed as used by the <A HREF = "write_data.html">write_data</A>
-command.
-</P>
-<PRE>-reorder nth N
--reorder custom filename 
-</PRE>
-<P>Reorder the processors in the MPI communicator used to instantiate
+flag should allow the data file to still be produced.</p>
+<p>Also note that following datafile, the same optional keyword/value
+pairs can be listed as used by the <a class="reference internal" href="write_data.html"><em>write_data</em></a>
+command.</p>
+<div class="highlight-python"><div class="highlight"><pre>-reorder nth N
+-reorder custom filename
+</pre></div>
+</div>
+<p>Reorder the processors in the MPI communicator used to instantiate
 LAMMPS, in one of several ways.  The original MPI communicator ranks
 all P processors from 0 to P-1.  The mapping of these ranks to
 physical processors is done by MPI before LAMMPS begins.  It may be
 useful in some cases to alter the rank order.  E.g. to insure that
 cores within each node are ranked in a desired order.  Or when using
-the <A HREF = "run_style.html">run_style verlet/split</A> command with 2 partitions
+the <a class="reference internal" href="run_style.html"><em>run_style verlet/split</em></a> command with 2 partitions
 to insure that a specific Kspace processor (in the 2nd partition) is
 matched up with a specific set of processors in the 1st partition.
-See the <A HREF = "Section_accelerate.html">Section_accelerate</A> doc pages for
-more details.
-</P>
-<P>If the keyword <I>nth</I> is used with a setting <I>N</I>, then it means every
+See the <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> doc pages for
+more details.</p>
+<p>If the keyword <em>nth</em> is used with a setting <em>N</em>, then it means every
 Nth processor will be moved to the end of the ranking.  This is useful
-when using the <A HREF = "run_style.html">run_style verlet/split</A> command with 2
+when using the <a class="reference internal" href="run_style.html"><em>run_style verlet/split</em></a> command with 2
 partitions via the -partition command-line switch.  The first set of
 processors will be in the first partition, the 2nd set in the 2nd
 partition.  The -reorder command-line switch can alter this so that
 the 1st N procs in the 1st partition and one proc in the 2nd partition
 will be ordered consecutively, e.g. as the cores on one physical node.
-This can boost performance.  For example, if you use "-reorder nth 4"
-and "-partition 9 3" and you are running on 12 processors, the
-processors will be reordered from
-</P>
-<PRE>0 1 2 3 4 5 6 7 8 9 10 11 
-</PRE>
-<P>to
-</P>
-<PRE>0 1 2 4 5 6 8 9 10 3 7 11 
-</PRE>
-<P>so that the processors in each partition will be
-</P>
-<PRE>0 1 2 4 5 6 8 9 10 
-3 7 11 
-</PRE>
-<P>See the "processors" command for how to insure processors from each
-partition could then be grouped optimally for quad-core nodes.
-</P>
-<P>If the keyword is <I>custom</I>, then a file that specifies a permutation
+This can boost performance.  For example, if you use &#8220;-reorder nth 4&#8221;
+and &#8220;-partition 9 3&#8221; and you are running on 12 processors, the
+processors will be reordered from</p>
+<div class="highlight-python"><div class="highlight"><pre>0 1 2 3 4 5 6 7 8 9 10 11
+</pre></div>
+</div>
+<p>to</p>
+<div class="highlight-python"><div class="highlight"><pre>0 1 2 4 5 6 8 9 10 3 7 11
+</pre></div>
+</div>
+<p>so that the processors in each partition will be</p>
+<div class="highlight-python"><div class="highlight"><pre>0 1 2 4 5 6 8 9 10
+3 7 11
+</pre></div>
+</div>
+<p>See the &#8220;processors&#8221; command for how to insure processors from each
+partition could then be grouped optimally for quad-core nodes.</p>
+<p>If the keyword is <em>custom</em>, then a file that specifies a permutation
 of the processor ranks is also specified.  The format of the reorder
 file is as follows.  Any number of initial blank or comment lines
-(starting with a "#" character) can be present.  These should be
-followed by P lines of the form:
-</P>
-<PRE>I J 
-</PRE>
-<P>where P is the number of processors LAMMPS was launched with.  Note
+(starting with a &#8220;#&#8221; character) can be present.  These should be
+followed by P lines of the form:</p>
+<div class="highlight-python"><div class="highlight"><pre>I J
+</pre></div>
+</div>
+<p>where P is the number of processors LAMMPS was launched with.  Note
 that if running in multi-partition mode (see the -partition switch
 above) P is the total number of processors in all partitions.  The I
 and J values describe a permutation of the P processors.  Every I and
@@ -1615,121 +1611,108 @@ J should be values from 0 to P-1 inclusive.  In the set of P I values,
 every proc ID should appear exactly once.  Ditto for the set of P J
 values.  A single I,J pairing means that the physical processor with
 rank I in the original MPI communicator will have rank J in the
-reordered communicator.
-</P>
-<P>Note that rank ordering can also be specified by many MPI
+reordered communicator.</p>
+<p>Note that rank ordering can also be specified by many MPI
 implementations, either by environment variables that specify how to
 order physical processors, or by config files that specify what
 physical processors to assign to each MPI rank.  The -reorder switch
 simply gives you a portable way to do this without relying on MPI
-itself.  See the <A HREF = "processors">processors out</A> command for how to output
+itself.  See the <a class="reference external" href="processors">processors out</a> command for how to output
 info on the final assignment of physical processors to the LAMMPS
-simulation domain.
-</P>
-<PRE>-screen file 
-</PRE>
-<P>Specify a file for LAMMPS to write its screen information to.  In
+simulation domain.</p>
+<div class="highlight-python"><div class="highlight"><pre>-screen file
+</pre></div>
+</div>
+<p>Specify a file for LAMMPS to write its screen information to.  In
 one-partition mode, if the switch is not used, LAMMPS writes to the
 screen.  If this switch is used, LAMMPS writes to the specified file
 instead and you will see no screen output.  In multi-partition mode,
 if the switch is not used, hi-level status information is written to
 the screen.  Each partition also writes to a screen.N file where N is
 the partition ID.  If the switch is specified in multi-partition mode,
-the hi-level screen dump is named "file" and each partition also
+the hi-level screen dump is named &#8220;file&#8221; and each partition also
 writes screen information to a file.N.  For both one-partition and
-multi-partition mode, if the specified file is "none", then no screen
+multi-partition mode, if the specified file is &#8220;none&#8221;, then no screen
 output is performed. Option -pscreen will override the name of the
-partition screen files file.N.
-</P>
-<PRE>-suffix style 
-</PRE>
-<P>Use variants of various styles if they exist.  The specified style can
-be <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I>.  These refer to
+partition screen files file.N.</p>
+<div class="highlight-python"><div class="highlight"><pre>-suffix style
+</pre></div>
+</div>
+<p>Use variants of various styles if they exist.  The specified style can
+be <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em>.  These refer to
 optional packages that LAMMPS can be built with, as described above in
-<A HREF = "#start_3">Section 2.3</A>.  The "cuda" style corresponds to the USER-CUDA
-package, the "gpu" style to the GPU package, the "intel" style to the
-USER-INTEL package, the "kk" style to the KOKKOS package, the "opt"
-style to the OPT package, and the "omp" style to the USER-OMP package.
-</P>
-<P>Along with the "-package" command-line switch, this is a convenient
+<a class="reference internal" href="#start-3"><span>Section 2.3</span></a>.  The &#8220;cuda&#8221; style corresponds to the USER-CUDA
+package, the &#8220;gpu&#8221; style to the GPU package, the &#8220;intel&#8221; style to the
+USER-INTEL package, the &#8220;kk&#8221; style to the KOKKOS package, the &#8220;opt&#8221;
+style to the OPT package, and the &#8220;omp&#8221; style to the USER-OMP package.</p>
+<p>Along with the &#8220;-package&#8221; command-line switch, this is a convenient
 mechanism for invoking accelerator packages and their options without
-having to edit an input script.
-</P>
-<P>As an example, all of the packages provide a <A HREF = "pair_lj.html">pair_style
-lj/cut</A> variant, with style names lj/cut/cuda,
+having to edit an input script.</p>
+<p>As an example, all of the packages provide a <a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut</em></a> variant, with style names lj/cut/cuda,
 lj/cut/gpu, lj/cut/intel, lj/cut/kk, lj/cut/omp, and lj/cut/opt.  A
 variant style can be specified explicitly in your input script,
 e.g. pair_style lj/cut/gpu.  If the -suffix switch is used the
 specified suffix (cuda,gpu,intel,kk,omp,opt) is automatically appended
 whenever your input script command creates a new
-<A HREF = "atom_style.html">atom</A>, <A HREF = "pair_style.html">pair</A>, <A HREF = "fix.html">fix</A>,
-<A HREF = "compute.html">compute</A>, or <A HREF = "run_style.html">run</A> style.  If the variant
-version does not exist, the standard version is created.
-</P>
-<P>For the GPU package, using this command-line switch also invokes the
-default GPU settings, as if the command "package gpu 1" were used at
+<a class="reference internal" href="atom_style.html"><em>atom</em></a>, <a class="reference internal" href="pair_style.html"><em>pair</em></a>, <a class="reference internal" href="fix.html"><em>fix</em></a>,
+<a class="reference internal" href="compute.html"><em>compute</em></a>, or <a class="reference internal" href="run_style.html"><em>run</em></a> style.  If the variant
+version does not exist, the standard version is created.</p>
+<p>For the GPU package, using this command-line switch also invokes the
+default GPU settings, as if the command &#8220;package gpu 1&#8221; were used at
 the top of your input script.  These settings can be changed by using
-the "-package gpu" command-line switch or the <A HREF = "package.html">package
-gpu</A> command in your script.
-</P>
-<P>For the USER-INTEL package, using this command-line switch also
-invokes the default USER-INTEL settings, as if the command "package
-intel 1" were used at the top of your input script.  These settings
-can be changed by using the "-package intel" command-line switch or
-the <A HREF = "package.html">package intel</A> command in your script.  If the
+the &#8220;-package gpu&#8221; command-line switch or the <a class="reference internal" href="package.html"><em>package gpu</em></a> command in your script.</p>
+<p>For the USER-INTEL package, using this command-line switch also
+invokes the default USER-INTEL settings, as if the command &#8220;package
+intel 1&#8221; were used at the top of your input script.  These settings
+can be changed by using the &#8220;-package intel&#8221; command-line switch or
+the <a class="reference internal" href="package.html"><em>package intel</em></a> command in your script.  If the
 USER-OMP package is also installed, the intel suffix will make the omp
 suffix a second choice, if a requested style is not available in the
 USER-INTEL package.  It will also invoke the default USER-OMP
-settings, as if the command "package omp 0" were used at the top of
+settings, as if the command &#8220;package omp 0&#8221; were used at the top of
 your input script.  These settings can be changed by using the
-"-package omp" command-line switch or the <A HREF = "package.html">package omp</A>
-command in your script.
-</P>
-<P>For the KOKKOS package, using this command-line switch also invokes
-the default KOKKOS settings, as if the command "package kokkos" were
+&#8220;-package omp&#8221; command-line switch or the <a class="reference internal" href="package.html"><em>package omp</em></a>
+command in your script.</p>
+<p>For the KOKKOS package, using this command-line switch also invokes
+the default KOKKOS settings, as if the command &#8220;package kokkos&#8221; were
 used at the top of your input script.  These settings can be changed
-by using the "-package kokkos" command-line switch or the <A HREF = "package.html">package
-kokkos</A> command in your script.
-</P>
-<P>For the OMP package, using this command-line switch also invokes the
-default OMP settings, as if the command "package omp 0" were used at
+by using the &#8220;-package kokkos&#8221; command-line switch or the <a class="reference internal" href="package.html"><em>package kokkos</em></a> command in your script.</p>
+<p>For the OMP package, using this command-line switch also invokes the
+default OMP settings, as if the command &#8220;package omp 0&#8221; were used at
 the top of your input script.  These settings can be changed by using
-the "-package omp" command-line switch or the <A HREF = "package.html">package
-omp</A> command in your script.
-</P>
-<P>The <A HREF = "suffix.html">suffix</A> command can also be used within an input
+the &#8220;-package omp&#8221; command-line switch or the <a class="reference internal" href="package.html"><em>package omp</em></a> command in your script.</p>
+<p>The <a class="reference internal" href="suffix.html"><em>suffix</em></a> command can also be used within an input
 script to set a suffix, or to turn off or back on any suffix setting
-made via the command line.
-</P>
-<PRE>-var name value1 value2 ... 
-</PRE>
-<P>Specify a variable that will be defined for substitution purposes when
+made via the command line.</p>
+<div class="highlight-python"><div class="highlight"><pre>-var name value1 value2 ...
+</pre></div>
+</div>
+<p>Specify a variable that will be defined for substitution purposes when
 the input script is read.  This switch can be used multiple times to
-define multiple variables.  "Name" is the variable name which can be a
+define multiple variables.  &#8220;Name&#8221; is the variable name which can be a
 single character (referenced as $x in the input script) or a full
-string (referenced as ${abc}).  An <A HREF = "variable.html">index-style
-variable</A> will be created and populated with the
+string (referenced as ${abc}).  An <a class="reference internal" href="variable.html"><em>index-style variable</em></a> will be created and populated with the
 subsequent values, e.g. a set of filenames.  Using this command-line
-option is equivalent to putting the line "variable name index value1
-value2 ..."  at the beginning of the input script.  Defining an index
+option is equivalent to putting the line &#8220;variable name index value1
+value2 ...&#8221;  at the beginning of the input script.  Defining an index
 variable as a command-line argument overrides any setting for the same
 index variable in the input script, since index variables cannot be
-re-defined.  See the <A HREF = "variable.html">variable</A> command for more info on
-defining index and other kinds of variables and <A HREF = "Section_commands.html#cmd_2">this
-section</A> for more info on using variables
-in input scripts.
-</P>
-<P>NOTE: Currently, the command-line parser looks for arguments that
-start with "-" to indicate new switches.  Thus you cannot specify
-multiple variable values if any of they start with a "-", e.g. a
+re-defined.  See the <a class="reference internal" href="variable.html"><em>variable</em></a> command for more info on
+defining index and other kinds of variables and <a class="reference internal" href="Section_commands.html#cmd-2"><span>this section</span></a> for more info on using variables
+in input scripts.</p>
+<div class="admonition note">
+<p class="first admonition-title">Note</p>
+<p class="last">Currently, the command-line parser looks for arguments that
+start with &#8220;-&#8221; to indicate new switches.  Thus you cannot specify
+multiple variable values if any of they start with a &#8220;-&#8221;, e.g. a
 negative numeric value.  It is OK if the first value1 starts with a
-"-", since it is automatically skipped.
-</P>
-<HR>
-
-<H4><A NAME = "start_8"></A>2.8 LAMMPS screen output 
-</H4>
-<P>As LAMMPS reads an input script, it prints information to both the
+&#8220;-&#8221;, since it is automatically skipped.</p>
+</div>
+<hr class="docutils" />
+</div>
+<div class="section" id="lammps-screen-output">
+<span id="start-8"></span><h2>2.8. LAMMPS screen output<a class="headerlink" href="#lammps-screen-output" title="Permalink to this headline">¶</a></h2>
+<p>As LAMMPS reads an input script, it prints information to both the
 screen and a log file about significant actions it takes to setup a
 simulation.  When the simulation is ready to begin, LAMMPS performs
 various initializations and prints the amount of memory (in MBytes per
@@ -1739,80 +1722,80 @@ thermodynamic information is printed periodically, every few
 timesteps.  When the run concludes, LAMMPS prints the final
 thermodynamic state and a total run time for the simulation.  It then
 appends statistics about the CPU time and storage requirements for the
-simulation.  An example set of statistics is shown here:
-</P>
-<PRE>Loop time of 49.002 on 2 procs for 2004 atoms 
-</PRE>
-<PRE>Pair   time (%) = 35.0495 (71.5267)
+simulation.  An example set of statistics is shown here:</p>
+<div class="highlight-python"><div class="highlight"><pre>Loop time of 49.002 on 2 procs for 2004 atoms
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>Pair   time (%) = 35.0495 (71.5267)
 Bond   time (%) = 0.092046 (0.187841)
 Kspce  time (%) = 6.42073 (13.103)
 Neigh  time (%) = 2.73485 (5.5811)
 Comm   time (%) = 1.50291 (3.06703)
 Outpt  time (%) = 0.013799 (0.0281601)
-Other  time (%) = 2.13669 (4.36041) 
-</PRE>
-<PRE>Nlocal:    1002 ave, 1015 max, 989 min
-Histogram: 1 0 0 0 0 0 0 0 0 1 
-Nghost:    8720 ave, 8724 max, 8716 min 
+Other  time (%) = 2.13669 (4.36041)
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>Nlocal:    1002 ave, 1015 max, 989 min
 Histogram: 1 0 0 0 0 0 0 0 0 1
-Neighs:    354141 ave, 361422 max, 346860 min 
-Histogram: 1 0 0 0 0 0 0 0 0 1 
-</PRE>
-<PRE>Total # of neighbors = 708282
+Nghost:    8720 ave, 8724 max, 8716 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+Neighs:    354141 ave, 361422 max, 346860 min
+Histogram: 1 0 0 0 0 0 0 0 0 1
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>Total # of neighbors = 708282
 Ave neighs/atom = 353.434
 Ave special neighs/atom = 2.34032
 Number of reneighborings = 42
-Dangerous reneighborings = 2 
-</PRE>
-<P>The first section gives the breakdown of the CPU run time (in seconds)
+Dangerous reneighborings = 2
+</pre></div>
+</div>
+<p>The first section gives the breakdown of the CPU run time (in seconds)
 into major categories.  The second section lists the number of owned
 atoms (Nlocal), ghost atoms (Nghost), and pair-wise neighbors stored
 per processor.  The max and min values give the spread of these values
 across processors with a 10-bin histogram showing the distribution.
 The total number of histogram counts is equal to the number of
-processors.
-</P>
-<P>The last section gives aggregate statistics for pair-wise neighbors
+processors.</p>
+<p>The last section gives aggregate statistics for pair-wise neighbors
 and special neighbors that LAMMPS keeps track of (see the
-<A HREF = "special_bonds.html">special_bonds</A> command).  The number of times
+<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command).  The number of times
 neighbor lists were rebuilt during the run is given as well as the
-number of potentially "dangerous" rebuilds.  If atom movement
+number of potentially &#8220;dangerous&#8221; rebuilds.  If atom movement
 triggered neighbor list rebuilding (see the
-<A HREF = "neigh_modify.html">neigh_modify</A> command), then dangerous
+<a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a> command), then dangerous
 reneighborings are those that were triggered on the first timestep
 atom movement was checked for.  If this count is non-zero you may wish
 to reduce the delay factor to insure no force interactions are missed
 by atoms moving beyond the neighbor skin distance before a rebuild
-takes place.
-</P>
-<P>If an energy minimization was performed via the
-<A HREF = "minimize.html">minimize</A> command, additional information is printed,
-e.g.
-</P>
-<PRE>Minimization stats:
+takes place.</p>
+<p>If an energy minimization was performed via the
+<a class="reference internal" href="minimize.html"><em>minimize</em></a> command, additional information is printed,
+e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>Minimization stats:
   E initial, next-to-last, final = -0.895962 -2.94193 -2.94342
   Gradient 2-norm init/final= 1920.78 20.9992
   Gradient inf-norm init/final= 304.283 9.61216
   Iterations = 36
-  Force evaluations = 177 
-</PRE>
-<P>The first line lists the initial and final energy, as well as the
+  Force evaluations = 177
+</pre></div>
+</div>
+<p>The first line lists the initial and final energy, as well as the
 energy on the next-to-last iteration.  The next 2 lines give a measure
 of the gradient of the energy (force on all atoms).  The 2-norm is the
-"length" of this force vector; the inf-norm is the largest component.
+&#8220;length&#8221; of this force vector; the inf-norm is the largest component.
 The last 2 lines are statistics on how many iterations and
 force-evaluations the minimizer required.  Multiple force evaluations
 are typically done at each iteration to perform a 1d line minimization
-in the search direction.
-</P>
-<P>If a <A HREF = "kspace_style.html">kspace_style</A> long-range Coulombics solve was
+in the search direction.</p>
+<p>If a <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> long-range Coulombics solve was
 performed during the run (PPPM, Ewald), then additional information is
-printed, e.g.
-</P>
-<PRE>FFT time (% of Kspce) = 0.200313 (8.34477)
-FFT Gflps 3d 1d-only = 2.31074 9.19989 
-</PRE>
-<P>The first line gives the time spent doing 3d FFTs (4 per timestep) and
+printed, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>FFT time (% of Kspce) = 0.200313 (8.34477)
+FFT Gflps 3d 1d-only = 2.31074 9.19989
+</pre></div>
+</div>
+<p>The first line gives the time spent doing 3d FFTs (4 per timestep) and
 the fraction it represents of the total KSpace time (listed above).
 Each 3d FFT requires computation (3 sets of 1d FFTs) and communication
 (transposes).  The total flops performed is 5Nlog_2(N), where N is the
@@ -1820,45 +1803,111 @@ number of points in the 3d grid.  The FFTs are timed with and without
 the communication and a Gflop rate is computed.  The 3d rate is with
 communication; the 1d rate is without (just the 1d FFTs).  Thus you
 can estimate what fraction of your FFT time was spent in
-communication, roughly 75% in the example above.
-</P>
-<HR>
-
-<H4><A NAME = "start_9"></A>2.9 Tips for users of previous LAMMPS versions 
-</H4>
-<P>The current C++ began with a complete rewrite of LAMMPS 2001, which
+communication, roughly 75% in the example above.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="tips-for-users-of-previous-lammps-versions">
+<span id="start-9"></span><h2>2.9. Tips for users of previous LAMMPS versions<a class="headerlink" href="#tips-for-users-of-previous-lammps-versions" title="Permalink to this headline">¶</a></h2>
+<p>The current C++ began with a complete rewrite of LAMMPS 2001, which
 was written in F90.  Features of earlier versions of LAMMPS are listed
-in <A HREF = "Section_history.html">Section_history</A>.  The F90 and F77 versions
+in <a class="reference internal" href="Section_history.html"><em>Section_history</em></a>.  The F90 and F77 versions
 (2001 and 99) are also freely distributed as open-source codes; check
-the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> for distribution information if you prefer
+the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW Site</a> for distribution information if you prefer
 those versions.  The 99 and 2001 versions are no longer under active
-development; they do not have all the features of C++ LAMMPS.
-</P>
-<P>If you are a previous user of LAMMPS 2001, these are the most
-significant changes you will notice in C++ LAMMPS:
-</P>
-<P>(1) The names and arguments of many input script commands have
+development; they do not have all the features of C++ LAMMPS.</p>
+<p>If you are a previous user of LAMMPS 2001, these are the most
+significant changes you will notice in C++ LAMMPS:</p>
+<p>(1) The names and arguments of many input script commands have
 changed.  All commands are now a single word (e.g. read_data instead
-of read data).
-</P>
-<P>(2) All the functionality of LAMMPS 2001 is included in C++ LAMMPS,
-but you may need to specify the relevant commands in different ways.
-</P>
-<P>(3) The format of the data file can be streamlined for some problems.
-See the <A HREF = "read_data.html">read_data</A> command for details.  The data file
-section "Nonbond Coeff" has been renamed to "Pair Coeff" in C++ LAMMPS.
-</P>
-<P>(4) Binary restart files written by LAMMPS 2001 cannot be read by C++
-LAMMPS with a <A HREF = "read_restart.html">read_restart</A> command.  This is
+of read data).</p>
+<p>(2) All the functionality of LAMMPS 2001 is included in C++ LAMMPS,
+but you may need to specify the relevant commands in different ways.</p>
+<p>(3) The format of the data file can be streamlined for some problems.
+See the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command for details.  The data file
+section &#8220;Nonbond Coeff&#8221; has been renamed to &#8220;Pair Coeff&#8221; in C++ LAMMPS.</p>
+<p>(4) Binary restart files written by LAMMPS 2001 cannot be read by C++
+LAMMPS with a <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command.  This is
 because they were output by F90 which writes in a different binary
-format than C or C++ writes or reads.  Use the <I>restart2data</I> tool
+format than C or C++ writes or reads.  Use the <em>restart2data</em> tool
 provided with LAMMPS 2001 to convert the 2001 restart file to a text
 data file.  Then edit the data file as necessary before using the C++
-LAMMPS <A HREF = "read_data.html">read_data</A> command to read it in.
-</P>
-<P>(5) There are numerous small numerical changes in C++ LAMMPS that mean
+LAMMPS <a class="reference internal" href="read_data.html"><em>read_data</em></a> command to read it in.</p>
+<p>(5) There are numerous small numerical changes in C++ LAMMPS that mean
 you will not get identical answers when comparing to a 2001 run.
 However, your initial thermodynamic energy and MD trajectory should be
-close if you have setup the problem for both codes the same.
-</P>
-</HTML>
+close if you have setup the problem for both codes the same.</p>
+</div>
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-<CENTER><A HREF = "Section_perf.html">Previous Section</A> - <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS
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+        
+          
+          
+              <ul class="current">
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1 current"><a class="current reference internal" href="">9. Additional tools</a><ul>
+<li class="toctree-l2"><a class="reference internal" href="#amber2lmp-tool">9.1. amber2lmp tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#binary2txt-tool">9.2. binary2txt tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#ch2lmp-tool">9.3. ch2lmp tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#chain-tool">9.4. chain tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#colvars-tools">9.5. colvars tools</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#createatoms-tool">9.6. createatoms tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#data2xmovie-tool">9.7. data2xmovie tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#eam-database-tool">9.8. eam database tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#eam-generate-tool">9.9. eam generate tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#eff-tool">9.10. eff tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#emacs-tool">9.11. emacs tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#fep-tool">9.12. fep tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#i-pi-tool">9.13. i-pi tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#ipp-tool">9.14. ipp tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#kate-tool">9.15. kate tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#lmp2arc-tool">9.16. lmp2arc tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#lmp2cfg-tool">9.17. lmp2cfg tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#lmp2vmd-tool">9.18. lmp2vmd tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#matlab-tool">9.19. matlab tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#micelle2d-tool">9.20. micelle2d tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#moltemplate-tool">9.21. moltemplate tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#msi2lmp-tool">9.22. msi2lmp tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#phonon-tool">9.23. phonon tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#polymer-bonding-tool">9.24. polymer bonding tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#pymol-asphere-tool">9.25. pymol_asphere tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#python-tool">9.26. python tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#reax-tool">9.27. reax tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#restart2data-tool">9.28. restart2data tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#vim-tool">9.29. vim tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#xmgrace-tool">9.30. xmgrace tool</a></li>
+<li class="toctree-l2"><a class="reference internal" href="#xmovie-tool">9.31. xmovie tool</a></li>
+</ul>
+</li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
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-
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-<HR>
-
-<H3>9. Additional tools 
-</H3>
-<P>LAMMPS is designed to be a computational kernel for performing
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>9. Additional tools</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+    <div class="rst-footer-buttons" style="margin-bottom: 1em" role="navigation" aria-label="footer navigation">
+      
+        <a href="Section_modify.html" class="btn btn-neutral float-right" title="10. Modifying &amp; extending LAMMPS" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
+      
+      
+        <a href="Section_perf.html" class="btn btn-neutral" title="8. Performance &amp; scalability" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
+      
+    </div>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="additional-tools">
+<h1>9. Additional tools<a class="headerlink" href="#additional-tools" title="Permalink to this headline">¶</a></h1>
+<p>LAMMPS is designed to be a computational kernel for performing
 molecular dynamics computations.  Additional pre- and post-processing
 steps are often necessary to setup and analyze a simulation.  A few
 additional tools are provided with the LAMMPS distribution and are
-described in this section.
-</P>
-<P>Our group has also written and released a separate toolkit called
-<A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</A> which provides tools for doing setup, analysis,
+described in this section.</p>
+<p>Our group has also written and released a separate toolkit called
+<a class="reference external" href="http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</a> which provides tools for doing setup, analysis,
 plotting, and visualization for LAMMPS simulations.  Pizza.py is
-written in <A HREF = "http://www.python.org">Python</A> and is available for download from <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">the
-Pizza.py WWW site</A>.
-</P>
-
-
-
-
-<P>Note that many users write their own setup or analysis tools or use
+written in <a class="reference external" href="http://www.python.org">Python</a> and is available for download from <a class="reference external" href="http://www.sandia.gov/~sjplimp/pizza.html">the Pizza.py WWW site</a>.</p>
+<p>Note that many users write their own setup or analysis tools or use
 other existing codes and convert their output to a LAMMPS input format
 or vice versa.  The tools listed here are included in the LAMMPS
 distribution as examples of auxiliary tools.  Some of them are not
 actively supported by Sandia, as they were contributed by LAMMPS
 users.  If you have problems using them, we can direct you to the
-authors.
-</P>
-<P>The source code for each of these codes is in the tools sub-directory
+authors.</p>
+<p>The source code for each of these codes is in the tools sub-directory
 of the LAMMPS distribution.  There is a Makefile (which you may need
 to edit for your platform) which will build several of the tools which
 reside in that directory.  Some of them are larger packages in their
-own sub-directories with their own Makefiles.
-</P>
-<UL><LI><A HREF = "#amber">amber2lmp</A>
-<LI><A HREF = "#binary">binary2txt</A>
-<LI><A HREF = "#charmm">ch2lmp</A>
-<LI><A HREF = "#chain">chain</A>
-<LI><A HREF = "#colvars">colvars</A>
-<LI><A HREF = "#create">createatoms</A>
-<LI><A HREF = "#data">data2xmovie</A>
-<LI><A HREF = "#eamdb">eam database</A>
-<LI><A HREF = "#eamgn">eam generate</A>
-<LI><A HREF = "#eff">eff</A>
-<LI><A HREF = "#emacs">emacs</A>
-<LI><A HREF = "#fep">fep</A>
-<LI><A HREF = "#ipi">i-pi</A>
-<LI><A HREF = "#ipp">ipp</A>
-<LI><A HREF = "#kate">kate</A>
-<LI><A HREF = "#arc">lmp2arc</A>
-<LI><A HREF = "#cfg">lmp2cfg</A>
-<LI><A HREF = "#vmd">lmp2vmd</A>
-<LI><A HREF = "#matlab">matlab</A>
-<LI><A HREF = "#micelle">micelle2d</A>
-<LI><A HREF = "#moltemplate">moltemplate</A>
-<LI><A HREF = "#msi">msi2lmp</A>
-<LI><A HREF = "#phonon">phonon</A>
-<LI><A HREF = "#polybond">polymer bonding</A>
-<LI><A HREF = "#pymol">pymol_asphere</A>
-<LI><A HREF = "#pythontools">python</A>
-<LI><A HREF = "#reax">reax</A>
-<LI><A HREF = "#restart">restart2data</A>
-<LI><A HREF = "#vim">vim</A>
-<LI><A HREF = "#xmgrace">xmgrace</A>
-<LI><A HREF = "#xmovie">xmovie</A> 
-</UL>
-<HR>
-
-<H4><A NAME = "amber"></A>amber2lmp tool 
-</H4>
-<P>The amber2lmp sub-directory contains two Python scripts for converting
+own sub-directories with their own Makefiles.</p>
+<ul class="simple">
+<li><a class="reference internal" href="#amber"><span>amber2lmp</span></a></li>
+<li><a class="reference internal" href="#binary"><span>binary2txt</span></a></li>
+<li><a class="reference internal" href="#charmm"><span>ch2lmp</span></a></li>
+<li><a class="reference internal" href="#chain"><span>chain</span></a></li>
+<li><a class="reference internal" href="#colvars"><span>colvars</span></a></li>
+<li><a class="reference internal" href="#create"><span>createatoms</span></a></li>
+<li><a class="reference internal" href="#data"><span>data2xmovie</span></a></li>
+<li><a class="reference internal" href="#eamdb"><span>eam database</span></a></li>
+<li><a class="reference internal" href="#eamgn"><span>eam generate</span></a></li>
+<li><a class="reference internal" href="#eff"><span>eff</span></a></li>
+<li><a class="reference internal" href="#emacs"><span>emacs</span></a></li>
+<li><a class="reference internal" href="#fep"><span>fep</span></a></li>
+<li><a class="reference internal" href="fix_ipi.html#ipi"><span>i-pi</span></a></li>
+<li><a class="reference internal" href="#ipp"><span>ipp</span></a></li>
+<li><a class="reference internal" href="#kate"><span>kate</span></a></li>
+<li><a class="reference internal" href="#arc"><span>lmp2arc</span></a></li>
+<li><a class="reference internal" href="#cfg"><span>lmp2cfg</span></a></li>
+<li><a class="reference internal" href="#vmd"><span>lmp2vmd</span></a></li>
+<li><span class="xref std std-ref">matlab</span></li>
+<li><a class="reference internal" href="#micelle"><span>micelle2d</span></a></li>
+<li><a class="reference internal" href="#moltemplate"><span>moltemplate</span></a></li>
+<li><a class="reference internal" href="#msi"><span>msi2lmp</span></a></li>
+<li><a class="reference internal" href="#phonon"><span>phonon</span></a></li>
+<li><a class="reference internal" href="#polybond"><span>polymer bonding</span></a></li>
+<li><span class="xref std std-ref">pymol_asphere</span></li>
+<li><a class="reference internal" href="#pythontools"><span>python</span></a></li>
+<li><a class="reference internal" href="#reax"><span>reax</span></a></li>
+<li><a class="reference internal" href="#restart"><span>restart2data</span></a></li>
+<li><a class="reference internal" href="#vim"><span>vim</span></a></li>
+<li><a class="reference internal" href="#xmgrace"><span>xmgrace</span></a></li>
+<li><a class="reference internal" href="#xmovie"><span>xmovie</span></a></li>
+</ul>
+<hr class="docutils" />
+<div class="section" id="amber2lmp-tool">
+<span id="amber"></span><h2>9.1. amber2lmp tool<a class="headerlink" href="#amber2lmp-tool" title="Permalink to this headline">¶</a></h2>
+<p>The amber2lmp sub-directory contains two Python scripts for converting
 files back-and-forth between the AMBER MD code and LAMMPS.  See the
-README file in amber2lmp for more information.
-</P>
-<P>These tools were written by Keir Novik while he was at Queen Mary
+README file in amber2lmp for more information.</p>
+<p>These tools were written by Keir Novik while he was at Queen Mary
 University of London.  Keir is no longer there and cannot support
 these tools which are out-of-date with respect to the current LAMMPS
-version (and maybe with respect to AMBER as well).  Since we don't use
-these tools at Sandia, you'll need to experiment with them and make
-necessary modifications yourself.
-</P>
-<HR>
-
-<H4><A NAME = "binary"></A>binary2txt tool 
-</H4>
-<P>The file binary2txt.cpp converts one or more binary LAMMPS dump file
-into ASCII text files.  The syntax for running the tool is
-</P>
-<PRE>binary2txt file1 file2 ... 
-</PRE>
-<P>which creates file1.txt, file2.txt, etc.  This tool must be compiled
+version (and maybe with respect to AMBER as well).  Since we don&#8217;t use
+these tools at Sandia, you&#8217;ll need to experiment with them and make
+necessary modifications yourself.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="binary2txt-tool">
+<span id="binary"></span><h2>9.2. binary2txt tool<a class="headerlink" href="#binary2txt-tool" title="Permalink to this headline">¶</a></h2>
+<p>The file binary2txt.cpp converts one or more binary LAMMPS dump file
+into ASCII text files.  The syntax for running the tool is</p>
+<div class="highlight-python"><div class="highlight"><pre>binary2txt file1 file2 ...
+</pre></div>
+</div>
+<p>which creates file1.txt, file2.txt, etc.  This tool must be compiled
 on a platform that can read the binary file created by a LAMMPS run,
-since binary files are not compatible across all platforms.
-</P>
-<HR>
-
-<H4><A NAME = "charmm"></A>ch2lmp tool 
-</H4>
-<P>The ch2lmp sub-directory contains tools for converting files
-back-and-forth between the CHARMM MD code and LAMMPS. 
-</P>
-<P>They are intended to make it easy to use CHARMM as a builder and as a
+since binary files are not compatible across all platforms.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="ch2lmp-tool">
+<span id="charmm"></span><h2>9.3. ch2lmp tool<a class="headerlink" href="#ch2lmp-tool" title="Permalink to this headline">¶</a></h2>
+<p>The ch2lmp sub-directory contains tools for converting files
+back-and-forth between the CHARMM MD code and LAMMPS.</p>
+<p>They are intended to make it easy to use CHARMM as a builder and as a
 post-processor for LAMMPS. Using charmm2lammps.pl, you can convert an
 ensemble built in CHARMM into its LAMMPS equivalent.  Using
-lammps2pdb.pl you can convert LAMMPS atom dumps into pdb files.
-</P>
-<P>See the README file in the ch2lmp sub-directory for more information.
-</P>
-<P>These tools were created by Pieter in't Veld (pjintve at sandia.gov)
-and Paul Crozier (pscrozi at sandia.gov) at Sandia.
-</P>
-<HR>
-
-<H4><A NAME = "chain"></A>chain tool 
-</H4>
-<P>The file chain.f creates a LAMMPS data file containing bead-spring
+lammps2pdb.pl you can convert LAMMPS atom dumps into pdb files.</p>
+<p>See the README file in the ch2lmp sub-directory for more information.</p>
+<p>These tools were created by Pieter in&#8217;t Veld (pjintve at sandia.gov)
+and Paul Crozier (pscrozi at sandia.gov) at Sandia.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="chain-tool">
+<span id="chain"></span><h2>9.4. chain tool<a class="headerlink" href="#chain-tool" title="Permalink to this headline">¶</a></h2>
+<p>The file chain.f creates a LAMMPS data file containing bead-spring
 polymer chains and/or monomer solvent atoms.  It uses a text file
 containing chain definition parameters as an input.  The created
 chains and solvent atoms can strongly overlap, so LAMMPS needs to run
-the system initially with a "soft" pair potential to un-overlap it.
-The syntax for running the tool is
-</P>
-<PRE>chain < def.chain > data.file 
-</PRE>
-<P>See the def.chain or def.chain.ab files in the tools directory for
+the system initially with a &#8220;soft&#8221; pair potential to un-overlap it.
+The syntax for running the tool is</p>
+<div class="highlight-python"><div class="highlight"><pre>chain &lt; def.chain &gt; data.file
+</pre></div>
+</div>
+<p>See the def.chain or def.chain.ab files in the tools directory for
 examples of definition files.  This tool was used to create the
-system for the <A HREF = "Section_perf.html">chain benchmark</A>.
-</P>
-<HR>
-
-<H4><A NAME = "colvars"></A>colvars tools 
-</H4>
-<P>The colvars directory contains a collection of tools for postprocessing
+system for the <a class="reference internal" href="Section_perf.html"><em>chain benchmark</em></a>.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="colvars-tools">
+<span id="colvars"></span><h2>9.5. colvars tools<a class="headerlink" href="#colvars-tools" title="Permalink to this headline">¶</a></h2>
+<p>The colvars directory contains a collection of tools for postprocessing
 data produced by the colvars collective variable library.
-To compile the tools, edit the makefile for your system and run "make".
-</P>
-<P>Please report problems and issues the colvars library and its tools
-at: https://github.com/colvars/colvars/issues
-</P>
-<P>abf_integrate:
-</P>
-<P>MC-based integration of multidimensional free energy gradient
-Version 20110511
-</P>
-<PRE>Syntax: ./abf_integrate < filename > [-n < nsteps >] [-t < temp >] [-m [0|1] (metadynamics)] [-h < hill_height >] [-f < variable_hill_factor >] 
-</PRE>
-<P>The LAMMPS interface to the colvars collective variable library, as
+To compile the tools, edit the makefile for your system and run &#8220;make&#8221;.</p>
+<p>Please report problems and issues the colvars library and its tools
+at: <a class="reference external" href="https://github.com/colvars/colvars/issues">https://github.com/colvars/colvars/issues</a></p>
+<p>abf_integrate:</p>
+<p>MC-based integration of multidimensional free energy gradient
+Version 20110511</p>
+<div class="highlight-python"><div class="highlight"><pre>Syntax: ./abf_integrate &lt; filename &gt; [-n &lt; nsteps &gt;] [-t &lt; temp &gt;] [-m [0|1] (metadynamics)] [-h &lt; hill_height &gt;] [-f &lt; variable_hill_factor &gt;]
+</pre></div>
+</div>
+<p>The LAMMPS interface to the colvars collective variable library, as
 well as these tools, were created by Axel Kohlmeyer (akohlmey at
-gmail.com) at ICTP, Italy.
-</P>
-<HR>
-
-<H4><A NAME = "create"></A>createatoms tool 
-</H4>
-<P>The tools/createatoms directory contains a Fortran program called
+gmail.com) at ICTP, Italy.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="createatoms-tool">
+<span id="create"></span><h2>9.6. createatoms tool<a class="headerlink" href="#createatoms-tool" title="Permalink to this headline">¶</a></h2>
+<p>The tools/createatoms directory contains a Fortran program called
 createAtoms.f which can generate a variety of interesting crystal
 structures and geometries and output the resulting list of atom
-coordinates in LAMMPS or other formats.
-</P>
-<P>See the included Manual.pdf for details.
-</P>
-<P>The tool is authored by Xiaowang Zhou (Sandia), xzhou at sandia.gov.
-</P>
-<HR>
-
-<H4><A NAME = "data"></A>data2xmovie tool 
-</H4>
-<P>The file data2xmovie.c converts a LAMMPS data file into a snapshot
-suitable for visualizing with the <A HREF = "#xmovie">xmovie</A> tool, as if it had
+coordinates in LAMMPS or other formats.</p>
+<p>See the included Manual.pdf for details.</p>
+<p>The tool is authored by Xiaowang Zhou (Sandia), xzhou at sandia.gov.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="data2xmovie-tool">
+<span id="data"></span><h2>9.7. data2xmovie tool<a class="headerlink" href="#data2xmovie-tool" title="Permalink to this headline">¶</a></h2>
+<p>The file data2xmovie.c converts a LAMMPS data file into a snapshot
+suitable for visualizing with the <a class="reference internal" href="#xmovie"><span>xmovie</span></a> tool, as if it had
 been output with a dump command from LAMMPS itself.  The syntax for
-running the tool is
-</P>
-<PRE>data2xmovie [options] < infile > outfile 
-</PRE>
-<P>See the top of the data2xmovie.c file for a discussion of the options.
-</P>
-<HR>
-
-<H4><A NAME = "eamdb"></A>eam database tool 
-</H4>
-<P>The tools/eam_database directory contains a Fortran program that will
+running the tool is</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">data2xmovie</span> <span class="p">[</span><span class="n">options</span><span class="p">]</span> <span class="o">&lt;</span> <span class="n">infile</span> <span class="o">&gt;</span> <span class="n">outfile</span>
+</pre></div>
+</div>
+<p>See the top of the data2xmovie.c file for a discussion of the options.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="eam-database-tool">
+<span id="eamdb"></span><h2>9.8. eam database tool<a class="headerlink" href="#eam-database-tool" title="Permalink to this headline">¶</a></h2>
+<p>The tools/eam_database directory contains a Fortran program that will
 generate EAM alloy setfl potential files for any combination of 16
 elements: Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Fe, Mo, Ta, W, Mg, Co, Ti,
-Zr.  The files can then be used with the <A HREF = "pair_eam.html">pair_style
-eam/alloy</A> command.
-</P>
-<P>The tool is authored by Xiaowang Zhou (Sandia), xzhou at sandia.gov,
-and is based on his paper:
-</P>
-<P>X. W. Zhou, R. A. Johnson, and H. N. G. Wadley, Phys. Rev. B, 69,
-144113 (2004).
-</P>
-<HR>
-
-<H4><A NAME = "eamgn"></A>eam generate tool 
-</H4>
-<P>The tools/eam_generate directory contains several one-file C programs
-that convert an analytic formula into a tabulated <A HREF = "pair_eam.html">embedded atom
-method (EAM)</A> setfl potential file.  The potentials they
+Zr.  The files can then be used with the <a class="reference internal" href="pair_eam.html"><em>pair_style eam/alloy</em></a> command.</p>
+<p>The tool is authored by Xiaowang Zhou (Sandia), xzhou at sandia.gov,
+and is based on his paper:</p>
+<p>X. W. Zhou, R. A. Johnson, and H. N. G. Wadley, Phys. Rev. B, 69,
+144113 (2004).</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="eam-generate-tool">
+<span id="eamgn"></span><h2>9.9. eam generate tool<a class="headerlink" href="#eam-generate-tool" title="Permalink to this headline">¶</a></h2>
+<p>The tools/eam_generate directory contains several one-file C programs
+that convert an analytic formula into a tabulated <a class="reference internal" href="pair_eam.html"><em>embedded atom method (EAM)</em></a> setfl potential file.  The potentials they
 produce are in the potentials directory, and can be used with the
-<A HREF = "pair_eam.html">pair_style eam/alloy</A> command.
-</P>
-<P>The source files and potentials were provided by Gerolf Ziegenhain
-(gerolf at ziegenhain.com).
-</P>
-<HR>
-
-<H4><A NAME = "eff"></A>eff tool 
-</H4>
-<P>The tools/eff directory contains various scripts for generating
+<a class="reference internal" href="pair_eam.html"><em>pair_style eam/alloy</em></a> command.</p>
+<p>The source files and potentials were provided by Gerolf Ziegenhain
+(gerolf at ziegenhain.com).</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="eff-tool">
+<span id="eff"></span><h2>9.10. eff tool<a class="headerlink" href="#eff-tool" title="Permalink to this headline">¶</a></h2>
+<p>The tools/eff directory contains various scripts for generating
 structures and post-processing output for simulations using the
-electron force field (eFF).
-</P>
-<P>These tools were provided by Andres Jaramillo-Botero at CalTech
-(ajaramil at wag.caltech.edu).
-</P>
-<HR>
-
-<H4><A NAME = "emacs"></A>emacs tool 
-</H4>
-<P>The tools/emacs directory contains a Lips add-on file for Emacs that
+electron force field (eFF).</p>
+<p>These tools were provided by Andres Jaramillo-Botero at CalTech
+(ajaramil at wag.caltech.edu).</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="emacs-tool">
+<span id="emacs"></span><h2>9.11. emacs tool<a class="headerlink" href="#emacs-tool" title="Permalink to this headline">¶</a></h2>
+<p>The tools/emacs directory contains a Lips add-on file for Emacs that
 enables a lammps-mode for editing of input scripts when using Emacs,
-with various highlighting options setup.
-</P>
-<P>These tools were provided by Aidan Thompson at Sandia
-(athomps at sandia.gov).
-</P>
-<HR>
-
-<H4><A NAME = "fep"></A>fep tool 
-</H4>
-<P>The tools/fep directory contains Python scripts useful for
+with various highlighting options setup.</p>
+<p>These tools were provided by Aidan Thompson at Sandia
+(athomps at sandia.gov).</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="fep-tool">
+<span id="fep"></span><h2>9.12. fep tool<a class="headerlink" href="#fep-tool" title="Permalink to this headline">¶</a></h2>
+<p>The tools/fep directory contains Python scripts useful for
 post-processing results from performing free-energy perturbation
-simulations using the USER-FEP package.
-</P>
-<P>The scripts were contributed by Agilio Padua (Universite Blaise
-Pascal Clermont-Ferrand), agilio.padua at univ-bpclermont.fr.
-</P>
-<P>See README file in the tools/fep directory.
-</P>
-<HR>
-
-<H4><A NAME = "ipi"></A>i-pi tool 
-</H4>
-<P>The tools/i-pi directory contains a version of the i-PI package, with
+simulations using the USER-FEP package.</p>
+<p>The scripts were contributed by Agilio Padua (Universite Blaise
+Pascal Clermont-Ferrand), agilio.padua at univ-bpclermont.fr.</p>
+<p>See README file in the tools/fep directory.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="i-pi-tool">
+<span id="ipi"></span><h2>9.13. i-pi tool<a class="headerlink" href="#i-pi-tool" title="Permalink to this headline">¶</a></h2>
+<p>The tools/i-pi directory contains a version of the i-PI package, with
 all the LAMMPS-unrelated files removed.  It is provided so that it can
-be used with the <A HREF = "fix_ipi.html">fix ipi</A> command to perform
-path-integral molecular dynamics (PIMD).
-</P>
-<P>The i-PI package was created and is maintained by Michele Ceriotti,
+be used with the <a class="reference internal" href="fix_ipi.html"><em>fix ipi</em></a> command to perform
+path-integral molecular dynamics (PIMD).</p>
+<p>The i-PI package was created and is maintained by Michele Ceriotti,
 michele.ceriotti at gmail.com, to interface to a variety of molecular
-dynamics codes.
-</P>
-<P>See the tools/i-pi/manual.pdf file for an overview of i-PI, and the
-<A HREF = "fix_ipi.html">fix ipi</A> doc page for further details on running PIMD
-calculations with LAMMPS.
-</P>
-<HR>
-
-<H4><A NAME = "ipp"></A>ipp tool 
-</H4>
-<P>The tools/ipp directory contains a Perl script ipp which can be used
+dynamics codes.</p>
+<p>See the tools/i-pi/manual.pdf file for an overview of i-PI, and the
+<a class="reference internal" href="fix_ipi.html"><em>fix ipi</em></a> doc page for further details on running PIMD
+calculations with LAMMPS.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="ipp-tool">
+<span id="ipp"></span><h2>9.14. ipp tool<a class="headerlink" href="#ipp-tool" title="Permalink to this headline">¶</a></h2>
+<p>The tools/ipp directory contains a Perl script ipp which can be used
 to facilitate the creation of a complicated file (say, a lammps input
-script or tools/createatoms input file) using a template file.
-</P>
-<P>ipp was created and is maintained by Reese Jones (Sandia), rjones at
-sandia.gov.
-</P>
-<P>See two examples in the tools/ipp directory.  One of them is for the
-tools/createatoms tool's input file.
-</P>
-<HR>
-
-<H4><A NAME = "kate"></A>kate tool 
-</H4>
-<P>The file in the tools/kate directory is an add-on to the Kate editor
+script or tools/createatoms input file) using a template file.</p>
+<p>ipp was created and is maintained by Reese Jones (Sandia), rjones at
+sandia.gov.</p>
+<p>See two examples in the tools/ipp directory.  One of them is for the
+tools/createatoms tool&#8217;s input file.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="kate-tool">
+<span id="kate"></span><h2>9.15. kate tool<a class="headerlink" href="#kate-tool" title="Permalink to this headline">¶</a></h2>
+<p>The file in the tools/kate directory is an add-on to the Kate editor
 in the KDE suite that allow syntax highlighting of LAMMPS input
-scripts.  See the README.txt file for details.
-</P>
-<P>The file was provided by Alessandro Luigi Sellerio
-(alessandro.sellerio at ieni.cnr.it).
-</P>
-<HR>
-
-<H4><A NAME = "arc"></A>lmp2arc tool 
-</H4>
-<P>The lmp2arc sub-directory contains a tool for converting LAMMPS output
-files to the format for Accelrys' Insight MD code (formerly
+scripts.  See the README.txt file for details.</p>
+<p>The file was provided by Alessandro Luigi Sellerio
+(alessandro.sellerio at ieni.cnr.it).</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="lmp2arc-tool">
+<span id="arc"></span><h2>9.16. lmp2arc tool<a class="headerlink" href="#lmp2arc-tool" title="Permalink to this headline">¶</a></h2>
+<p>The lmp2arc sub-directory contains a tool for converting LAMMPS output
+files to the format for Accelrys&#8217; Insight MD code (formerly
 MSI/Biosym and its Discover MD code).  See the README file for more
-information.
-</P>
-<P>This tool was written by John Carpenter (Cray), Michael Peachey
+information.</p>
+<p>This tool was written by John Carpenter (Cray), Michael Peachey
 (Cray), and Steve Lustig (Dupont).  John is now at the Mayo Clinic
-(jec at mayo.edu), but still fields questions about the tool.
-</P>
-<P>This tool was updated for the current LAMMPS C++ version by Jeff
-Greathouse at Sandia (jagreat at sandia.gov).
-</P>
-<HR>
-
-<H4><A NAME = "cfg"></A>lmp2cfg tool 
-</H4>
-<P>The lmp2cfg sub-directory contains a tool for converting LAMMPS output
-files into a series of *.cfg files which can be read into the
-<A HREF = "http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</A> visualizer.  See
-the README file for more information.
-</P>
-<P>This tool was written by Ara Kooser at Sandia (askoose at sandia.gov).
-</P>
-<HR>
-
-<H4><A NAME = "vmd"></A>lmp2vmd tool 
-</H4>
-<P>The lmp2vmd sub-directory contains a README.txt file that describes
-details of scripts and plugin support within the <A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD
-package</A> for visualizing LAMMPS
-dump files.
-</P>
-<P>The VMD plugins and other supporting scripts were written by Axel
-Kohlmeyer (akohlmey at cmm.chem.upenn.edu) at U Penn.
-</P>
-<HR>
-
-<H4><A NAME = "matlab"></A>matlab tool 
-</H4>
-<P>The matlab sub-directory contains several <A HREF = "http://www.mathworks.com">MATLAB</A> scripts for
+(jec at mayo.edu), but still fields questions about the tool.</p>
+<p>This tool was updated for the current LAMMPS C++ version by Jeff
+Greathouse at Sandia (jagreat at sandia.gov).</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="lmp2cfg-tool">
+<span id="cfg"></span><h2>9.17. lmp2cfg tool<a class="headerlink" href="#lmp2cfg-tool" title="Permalink to this headline">¶</a></h2>
+<p>The lmp2cfg sub-directory contains a tool for converting LAMMPS output
+files into a series of <a href="#id1"><span class="problematic" id="id2">*</span></a>.cfg files which can be read into the
+<a class="reference external" href="http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</a> visualizer.  See
+the README file for more information.</p>
+<p>This tool was written by Ara Kooser at Sandia (askoose at sandia.gov).</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="lmp2vmd-tool">
+<span id="vmd"></span><h2>9.18. lmp2vmd tool<a class="headerlink" href="#lmp2vmd-tool" title="Permalink to this headline">¶</a></h2>
+<p>The lmp2vmd sub-directory contains a README.txt file that describes
+details of scripts and plugin support within the <a class="reference external" href="http://www.ks.uiuc.edu/Research/vmd">VMD package</a> for visualizing LAMMPS
+dump files.</p>
+<p>The VMD plugins and other supporting scripts were written by Axel
+Kohlmeyer (akohlmey at cmm.chem.upenn.edu) at U Penn.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="matlab-tool">
+<span id="matlab"></span><h2>9.19. matlab tool<a class="headerlink" href="#matlab-tool" title="Permalink to this headline">¶</a></h2>
+<p>The matlab sub-directory contains several <span class="xref std std-ref">MATLAB</span> scripts for
 post-processing LAMMPS output.  The scripts include readers for log
 and dump files, a reader for EAM potential files, and a converter that
 reads LAMMPS dump files and produces CFG files that can be visualized
-with the <A HREF = "http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</A>
-visualizer.
-</P>
-<P>See the README.pdf file for more information.
-</P>
-<P>These scripts were written by Arun Subramaniyan at Purdue Univ
-(asubrama at purdue.edu).
-</P>
-
-
-<HR>
-
-<H4><A NAME = "micelle"></A>micelle2d tool 
-</H4>
-<P>The file micelle2d.f creates a LAMMPS data file containing short lipid
+with the <a class="reference external" href="http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</a>
+visualizer.</p>
+<p>See the README.pdf file for more information.</p>
+<p>These scripts were written by Arun Subramaniyan at Purdue Univ
+(asubrama at purdue.edu).</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="micelle2d-tool">
+<span id="micelle"></span><h2>9.20. micelle2d tool<a class="headerlink" href="#micelle2d-tool" title="Permalink to this headline">¶</a></h2>
+<p>The file micelle2d.f creates a LAMMPS data file containing short lipid
 chains in a monomer solution.  It uses a text file containing lipid
 definition parameters as an input.  The created molecules and solvent
 atoms can strongly overlap, so LAMMPS needs to run the system
-initially with a "soft" pair potential to un-overlap it.  The syntax
-for running the tool is
-</P>
-<PRE>micelle2d < def.micelle2d > data.file 
-</PRE>
-<P>See the def.micelle2d file in the tools directory for an example of a
+initially with a &#8220;soft&#8221; pair potential to un-overlap it.  The syntax
+for running the tool is</p>
+<div class="highlight-python"><div class="highlight"><pre>micelle2d &lt; def.micelle2d &gt; data.file
+</pre></div>
+</div>
+<p>See the def.micelle2d file in the tools directory for an example of a
 definition file.  This tool was used to create the system for the
-<A HREF = "Section_example.html">micelle example</A>.
-</P>
-<HR>
-
-<H4><A NAME = "moltemplate"></A>moltemplate tool 
-</H4>
-<P>The moltemplate sub-directory contains a Python-based tool for
+<a class="reference internal" href="Section_example.html"><em>micelle example</em></a>.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="moltemplate-tool">
+<span id="moltemplate"></span><h2>9.21. moltemplate tool<a class="headerlink" href="#moltemplate-tool" title="Permalink to this headline">¶</a></h2>
+<p>The moltemplate sub-directory contains a Python-based tool for
 building molecular systems based on a text-file description, and
 creating LAMMPS data files that encode their molecular topology as
 lists of bonds, angles, dihedrals, etc.  See the README.TXT file for
-more information.
-</P>
-<P>This tool was written by Andrew Jewett (jewett.aij at gmail.com), who
+more information.</p>
+<p>This tool was written by Andrew Jewett (jewett.aij at gmail.com), who
 supports it.  It has its own WWW page at
-<A HREF = "http://moltemplate.org">http://moltemplate.org</A>.
-</P>
-<HR>
-
-<H4><A NAME = "msi"></A>msi2lmp tool 
-</H4>
-<P>The msi2lmp sub-directory contains a tool for creating LAMMPS input
-data files from Accelrys' Insight MD code (formerly MSI/Biosym and
-its Discover MD code).  See the README file for more information.
-</P>
-<P>This tool was written by John Carpenter (Cray), Michael Peachey
+<a class="reference external" href="http://moltemplate.org">http://moltemplate.org</a>.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="msi2lmp-tool">
+<span id="msi"></span><h2>9.22. msi2lmp tool<a class="headerlink" href="#msi2lmp-tool" title="Permalink to this headline">¶</a></h2>
+<p>The msi2lmp sub-directory contains a tool for creating LAMMPS input
+data files from Accelrys&#8217; Insight MD code (formerly MSI/Biosym and
+its Discover MD code).  See the README file for more information.</p>
+<p>This tool was written by John Carpenter (Cray), Michael Peachey
 (Cray), and Steve Lustig (Dupont).  John is now at the Mayo Clinic
-(jec at mayo.edu), but still fields questions about the tool.
-</P>
-<P>This tool may be out-of-date with respect to the current LAMMPS and
-Insight versions.  Since we don't use it at Sandia, you'll need to
-experiment with it yourself.
-</P>
-<HR>
-
-<H4><A NAME = "phonon"></A>phonon tool 
-</H4>
-<P>The phonon sub-directory contains a post-processing tool useful for
-analyzing the output of the <A HREF = "fix_phonon.html">fix phonon</A> command in
-the USER-PHONON package.
-</P>
-<P>See the README file for instruction on building the tool and what
+(jec at mayo.edu), but still fields questions about the tool.</p>
+<p>This tool may be out-of-date with respect to the current LAMMPS and
+Insight versions.  Since we don&#8217;t use it at Sandia, you&#8217;ll need to
+experiment with it yourself.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="phonon-tool">
+<span id="phonon"></span><h2>9.23. phonon tool<a class="headerlink" href="#phonon-tool" title="Permalink to this headline">¶</a></h2>
+<p>The phonon sub-directory contains a post-processing tool useful for
+analyzing the output of the <a class="reference internal" href="fix_phonon.html"><em>fix phonon</em></a> command in
+the USER-PHONON package.</p>
+<p>See the README file for instruction on building the tool and what
 library it needs.  And see the examples/USER/phonon directory
-for example problems that can be post-processed with this tool.
-</P>
-<P>This tool was written by Ling-Ti Kong at Shanghai Jiao Tong
-University.
-</P>
-<HR>
-
-<H4><A NAME = "polybond"></A>polymer bonding tool 
-</H4>
-<P>The polybond sub-directory contains a Python-based tool useful for
-performing "programmable polymer bonding".  The Python file
-lmpsdata.py provides a "Lmpsdata" class with various methods which can
+for example problems that can be post-processed with this tool.</p>
+<p>This tool was written by Ling-Ti Kong at Shanghai Jiao Tong
+University.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="polymer-bonding-tool">
+<span id="polybond"></span><h2>9.24. polymer bonding tool<a class="headerlink" href="#polymer-bonding-tool" title="Permalink to this headline">¶</a></h2>
+<p>The polybond sub-directory contains a Python-based tool useful for
+performing &#8220;programmable polymer bonding&#8221;.  The Python file
+lmpsdata.py provides a &#8220;Lmpsdata&#8221; class with various methods which can
 be invoked by a user-written Python script to create data files with
-complex bonding topologies.
-</P>
-<P>See the Manual.pdf for details and example scripts.
-</P>
-<P>This tool was written by Zachary Kraus at Georgia Tech.
-</P>
-<HR>
-
-<H4><A NAME = "pymol"></A>pymol_asphere tool 
-</H4>
-<P>The pymol_asphere sub-directory contains a tool for converting a
+complex bonding topologies.</p>
+<p>See the Manual.pdf for details and example scripts.</p>
+<p>This tool was written by Zachary Kraus at Georgia Tech.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="pymol-asphere-tool">
+<span id="pymol"></span><h2>9.25. pymol_asphere tool<a class="headerlink" href="#pymol-asphere-tool" title="Permalink to this headline">¶</a></h2>
+<p>The pymol_asphere sub-directory contains a tool for converting a
 LAMMPS dump file that contains orientation info for ellipsoidal
-particles into an input file for the <A HREF = "http://pymol.sourceforge.net">PyMol visualization
-package</A>.
-</P>
-
-
-<P>Specifically, the tool triangulates the ellipsoids so they can be
+particles into an input file for the <span class="xref std std-ref">PyMol visualization package</span>.</p>
+<p>Specifically, the tool triangulates the ellipsoids so they can be
 viewed as true ellipsoidal particles within PyMol.  See the README and
-examples directory within pymol_asphere for more information.
-</P>
-<P>This tool was written by Mike Brown at Sandia.
-</P>
-<HR>
-
-<H4><A NAME = "pythontools"></A>python tool 
-</H4>
-<P>The python sub-directory contains several Python scripts
-that perform common LAMMPS post-processing tasks, such as:
-</P>
-<UL><LI>extract thermodynamic info from a log file as columns of numbers
-<LI>plot two columns of thermodynamic info from a log file using GnuPlot
-<LI>sort the snapshots in a dump file by atom ID
-<LI>convert multiple <A HREF = "neb.html">NEB</A> dump files into one dump file for viz
-<LI>convert dump files into XYZ, CFG, or PDB format for viz by other packages 
-</UL>
-<P>These are simple scripts built on <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</A> modules.  See the
-README for more info on Pizza.py and how to use these scripts.
-</P>
-<HR>
-
-<H4><A NAME = "reax"></A>reax tool 
-</H4>
-<P>The reax sub-directory contains stand-alond codes that can
-post-process the output of the <A HREF = "fix_reax_bonds.html">fix reax/bonds</A>
-command from a LAMMPS simulation using <A HREF = "pair_reax.html">ReaxFF</A>.  See
-the README.txt file for more info.
-</P>
-<P>These tools were written by Aidan Thompson at Sandia.
-</P>
-<HR>
-
-<H4><A NAME = "restart"></A>restart2data tool 
-</H4>
-<P>IMPORTANT NOTE: This tool is now obsolete and is not included in the
+examples directory within pymol_asphere for more information.</p>
+<p>This tool was written by Mike Brown at Sandia.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="python-tool">
+<span id="pythontools"></span><h2>9.26. python tool<a class="headerlink" href="#python-tool" title="Permalink to this headline">¶</a></h2>
+<p>The python sub-directory contains several Python scripts
+that perform common LAMMPS post-processing tasks, such as:</p>
+<ul class="simple">
+<li>extract thermodynamic info from a log file as columns of numbers</li>
+<li>plot two columns of thermodynamic info from a log file using GnuPlot</li>
+<li>sort the snapshots in a dump file by atom ID</li>
+<li>convert multiple <a class="reference internal" href="neb.html"><em>NEB</em></a> dump files into one dump file for viz</li>
+<li>convert dump files into XYZ, CFG, or PDB format for viz by other packages</li>
+</ul>
+<p>These are simple scripts built on <a class="reference external" href="http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</a> modules.  See the
+README for more info on Pizza.py and how to use these scripts.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="reax-tool">
+<span id="reax"></span><h2>9.27. reax tool<a class="headerlink" href="#reax-tool" title="Permalink to this headline">¶</a></h2>
+<p>The reax sub-directory contains stand-alond codes that can
+post-process the output of the <a class="reference internal" href="fix_reax_bonds.html"><em>fix reax/bonds</em></a>
+command from a LAMMPS simulation using <a class="reference internal" href="pair_reax.html"><em>ReaxFF</em></a>.  See
+the README.txt file for more info.</p>
+<p>These tools were written by Aidan Thompson at Sandia.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="restart2data-tool">
+<span id="restart"></span><h2>9.28. restart2data tool<a class="headerlink" href="#restart2data-tool" title="Permalink to this headline">¶</a></h2>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">This tool is now obsolete and is not included in the
 current LAMMPS distribution.  This is becaues there is now a
-<A HREF = "write_data.html">write_data</A> command, which can create a data file
-from within an input script.  Running LAMMPS with the "-r"
-<A HREF = "Section_start.html#start_7">command-line switch</A> as follows:
-</P>
-<P>lmp_g++ -r restartfile datafile
-</P>
-<P>is the same as running a 2-line input script:
-</P>
-<P>read_restart restartfile
-write_data datafile
-</P>
-<P>which will produce the same data file that the restart2data tool used
+<a class="reference internal" href="write_data.html"><em>write_data</em></a> command, which can create a data file
+from within an input script.  Running LAMMPS with the &#8220;-r&#8221;
+<a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> as follows:</p>
+</div>
+<p>lmp_g++ -r restartfile datafile</p>
+<p>is the same as running a 2-line input script:</p>
+<p>read_restart restartfile
+write_data datafile</p>
+<p>which will produce the same data file that the restart2data tool used
 to create.  The following information is included in case you have an
-older version of LAMMPS which still includes the restart2data tool.
-</P>
-<P>The file restart2data.cpp converts a binary LAMMPS restart file into
-an ASCII data file.  The syntax for running the tool is
-</P>
-<PRE>restart2data restart-file data-file (input-file) 
-</PRE>
-<P>Input-file is optional and if specified will contain LAMMPS input
+older version of LAMMPS which still includes the restart2data tool.</p>
+<p>The file restart2data.cpp converts a binary LAMMPS restart file into
+an ASCII data file.  The syntax for running the tool is</p>
+<div class="highlight-python"><div class="highlight"><pre>restart2data restart-file data-file (input-file)
+</pre></div>
+</div>
+<p>Input-file is optional and if specified will contain LAMMPS input
 commands for the masses and force field parameters, instead of putting
 those in the data-file.  Only a few force field styles currently
-support this option.
-</P>
-<P>This tool must be compiled on a platform that can read the binary file
+support this option.</p>
+<p>This tool must be compiled on a platform that can read the binary file
 created by a LAMMPS run, since binary files are not compatible across
-all platforms.
-</P>
-<P>Note that a text data file has less precision than a binary restart
+all platforms.</p>
+<p>Note that a text data file has less precision than a binary restart
 file.  Hence, continuing a run from a converted data file will
 typically not conform as closely to a previous run as will restarting
-from a binary restart file.
-</P>
-<P>If a "%" appears in the specified restart-file, the tool expects a set
-of multiple files to exist.  See the <A HREF = "restart.html">restart</A> and
-<A HREF = "write_restart.html">write_restart</A> commands for info on how such sets
-of files are written by LAMMPS, and how the files are named.
-</P>
-<HR>
-
-<H4><A NAME = "vim"></A>vim tool 
-</H4>
-<P>The files in the tools/vim directory are add-ons to the VIM editor
+from a binary restart file.</p>
+<p>If a &#8220;%&#8221; appears in the specified restart-file, the tool expects a set
+of multiple files to exist.  See the <a class="reference internal" href="restart.html"><em>restart</em></a> and
+<a class="reference internal" href="write_restart.html"><em>write_restart</em></a> commands for info on how such sets
+of files are written by LAMMPS, and how the files are named.</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="vim-tool">
+<span id="vim"></span><h2>9.29. vim tool<a class="headerlink" href="#vim-tool" title="Permalink to this headline">¶</a></h2>
+<p>The files in the tools/vim directory are add-ons to the VIM editor
 that allow easier editing of LAMMPS input scripts.  See the README.txt
-file for details.
-</P>
-<P>These files were provided by Gerolf Ziegenhain (gerolf at
-ziegenhain.com)
-</P>
-<HR>
-
-<H4><A NAME = "xmgrace"></A>xmgrace tool 
-</H4>
-<P>The files in the tools/xmgrace directory can be used to plot the
+file for details.</p>
+<p>These files were provided by Gerolf Ziegenhain (gerolf at
+ziegenhain.com)</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="xmgrace-tool">
+<span id="xmgrace"></span><h2>9.30. xmgrace tool<a class="headerlink" href="#xmgrace-tool" title="Permalink to this headline">¶</a></h2>
+<p>The files in the tools/xmgrace directory can be used to plot the
 thermodynamic data in LAMMPS log files via the xmgrace plotting
 package.  There are several tools in the directory that can be used in
 post-processing mode.  The lammpsplot.cpp file can be compiled and
 used to create plots from the current state of a running LAMMPS
-simulation.
-</P>
-<P>See the README file for details.
-</P>
-<P>These files were provided by Vikas Varshney (vv0210 at gmail.com)
-</P>
-<HR>
-
-<H4><A NAME = "xmovie"></A>xmovie tool 
-</H4>
-<P>The xmovie tool is an X-based visualization package that can read
+simulation.</p>
+<p>See the README file for details.</p>
+<p>These files were provided by Vikas Varshney (vv0210 at gmail.com)</p>
+<hr class="docutils" />
+</div>
+<div class="section" id="xmovie-tool">
+<span id="xmovie"></span><h2>9.31. xmovie tool<a class="headerlink" href="#xmovie-tool" title="Permalink to this headline">¶</a></h2>
+<p>The xmovie tool is an X-based visualization package that can read
 LAMMPS dump files and animate them.  It is in its own sub-directory
 with the tools directory.  You may need to modify its Makefile so that
-it can find the appropriate X libraries to link against.
-</P>
-<P>The syntax for running xmovie is
-</P>
-<PRE>xmovie [options] dump.file1 dump.file2 ... 
-</PRE>
-<P>If you just type "xmovie" you will see a list of options.  Note that
+it can find the appropriate X libraries to link against.</p>
+<p>The syntax for running xmovie is</p>
+<div class="highlight-python"><div class="highlight"><pre>xmovie [options] dump.file1 dump.file2 ...
+</pre></div>
+</div>
+<p>If you just type &#8220;xmovie&#8221; you will see a list of options.  Note that
 by default, LAMMPS dump files are in scaled coordinates, so you
 typically need to use the -scale option with xmovie.  When xmovie runs
 it opens a visualization window and a control window.  The control
-options are straightforward to use.
-</P>
-<P>Xmovie was mostly written by Mike Uttormark (U Wisconsin) while he
+options are straightforward to use.</p>
+<p>Xmovie was mostly written by Mike Uttormark (U Wisconsin) while he
 spent a summer at Sandia.  It displays 2d projections of a 3d domain.
 While simple in design, it is an amazingly fast program that can
-render large numbers of atoms very quickly.  It's a useful tool for
+render large numbers of atoms very quickly.  It&#8217;s a useful tool for
 debugging LAMMPS input and output and making sure your simulation is
 doing what you think it should.  The animations on the Examples page
-of the <A HREF = "http://lammps.sandia.gov">LAMMPS WWW site</A> were created with xmovie.
-</P>
-<P>I've lost contact with Mike, so I hope he's comfortable with us
-distributing his great tool!
-</P>
-</HTML>
+of the <a class="reference external" href="http://lammps.sandia.gov">LAMMPS WWW site</a> were created with xmovie.</p>
+<p>I&#8217;ve lost contact with Mike, so I hope he&#8217;s comfortable with us
+distributing his great tool!</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+    <div class="rst-footer-buttons" role="navigation" aria-label="footer navigation">
+      
+        <a href="Section_modify.html" class="btn btn-neutral float-right" title="10. Modifying &amp; extending LAMMPS" accesskey="n">Next <span class="fa fa-arrow-circle-right"></span></a>
+      
+      
+        <a href="Section_perf.html" class="btn btn-neutral" title="8. Performance &amp; scalability" accesskey="p"><span class="fa fa-arrow-circle-left"></span> Previous</a>
+      
+    </div>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
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+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
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-
-<P><A HREF = "Section_accelerate.html">Return to Section accelerate overview</A>
-</P>
-<H4>5.3.1 USER-CUDA package 
-</H4>
-<P>The USER-CUDA package was developed by Christian Trott (Sandia) while
+      
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+           <div itemprop="articleBody">
+            
+  <p><a class="reference internal" href="Section_accelerate.html"><em>Return to Section accelerate overview</em></a></p>
+<div class="section" id="user-cuda-package">
+<h1>5.USER-CUDA package<a class="headerlink" href="#user-cuda-package" title="Permalink to this headline">¶</a></h1>
+<p>The USER-CUDA package was developed by Christian Trott (Sandia) while
 at U Technology Ilmenau in Germany.  It provides NVIDIA GPU versions
 of many pair styles, many fixes, a few computes, and for long-range
 Coulombics via the PPPM command.  It has the following general
-features:
-</P>
-<UL><LI>The package is designed to allow an entire LAMMPS calculation, for
+features:</p>
+<ul class="simple">
+<li>The package is designed to allow an entire LAMMPS calculation, for
 many timesteps, to run entirely on the GPU (except for inter-processor
 MPI communication), so that atom-based data (e.g. coordinates, forces)
-do not have to move back-and-forth between the CPU and GPU. 
-
-<LI>The speed-up advantage of this approach is typically better when the
-number of atoms per GPU is large 
-
-<LI>Data will stay on the GPU until a timestep where a non-USER-CUDA fix
+do not have to move back-and-forth between the CPU and GPU.</li>
+<li>The speed-up advantage of this approach is typically better when the
+number of atoms per GPU is large</li>
+<li>Data will stay on the GPU until a timestep where a non-USER-CUDA fix
 or compute is invoked.  Whenever a non-GPU operation occurs (fix,
 compute, output), data automatically moves back to the CPU as needed.
 This may incur a performance penalty, but should otherwise work
-transparently. 
-
-<LI>Neighbor lists are constructed on the GPU. 
-
-<LI>The package only supports use of a single MPI task, running on a
-single CPU (core), assigned to each GPU. 
-</UL>
-<P>Here is a quick overview of how to use the USER-CUDA package:
-</P>
-<UL><LI>build the library in lib/cuda for your GPU hardware with desired precision
-<LI>include the USER-CUDA package and build LAMMPS
-<LI>use the mpirun command to specify 1 MPI task per GPU (on each node)
-<LI>enable the USER-CUDA package via the "-c on" command-line switch
-<LI>specify the # of GPUs per node
-<LI>use USER-CUDA styles in your input script 
-</UL>
-<P>The latter two steps can be done using the "-pk cuda" and "-sf cuda"
-<A HREF = "Section_start.html#start_7">command-line switches</A> respectively.  Or
-the effect of the "-pk" or "-sf" switches can be duplicated by adding
-the <A HREF = "package.html">package cuda</A> or <A HREF = "suffix.html">suffix cuda</A> commands
-respectively to your input script.
-</P>
-<P><B>Required hardware/software:</B>
-</P>
-<P>To use this package, you need to have one or more NVIDIA GPUs and
-install the NVIDIA Cuda software on your system:
-</P>
-<P>Your NVIDIA GPU needs to support Compute Capability 1.3. This list may
-help you to find out the Compute Capability of your card:
-</P>
-<P>http://en.wikipedia.org/wiki/Comparison_of_Nvidia_graphics_processing_units
-</P>
-<P>Install the Nvidia Cuda Toolkit (version 3.2 or higher) and the
+transparently.</li>
+<li>Neighbor lists are constructed on the GPU.</li>
+<li>The package only supports use of a single MPI task, running on a
+single CPU (core), assigned to each GPU.</li>
+</ul>
+<p>Here is a quick overview of how to use the USER-CUDA package:</p>
+<ul class="simple">
+<li>build the library in lib/cuda for your GPU hardware with desired precision</li>
+<li>include the USER-CUDA package and build LAMMPS</li>
+<li>use the mpirun command to specify 1 MPI task per GPU (on each node)</li>
+<li>enable the USER-CUDA package via the &#8220;-c on&#8221; command-line switch</li>
+<li>specify the # of GPUs per node</li>
+<li>use USER-CUDA styles in your input script</li>
+</ul>
+<p>The latter two steps can be done using the &#8220;-pk cuda&#8221; and &#8220;-sf cuda&#8221;
+<a class="reference internal" href="Section_start.html#start-7"><span>command-line switches</span></a> respectively.  Or
+the effect of the &#8220;-pk&#8221; or &#8220;-sf&#8221; switches can be duplicated by adding
+the <a class="reference internal" href="package.html"><em>package cuda</em></a> or <a class="reference internal" href="suffix.html"><em>suffix cuda</em></a> commands
+respectively to your input script.</p>
+<p><strong>Required hardware/software:</strong></p>
+<p>To use this package, you need to have one or more NVIDIA GPUs and
+install the NVIDIA Cuda software on your system:</p>
+<p>Your NVIDIA GPU needs to support Compute Capability 1.3. This list may
+help you to find out the Compute Capability of your card:</p>
+<p><a class="reference external" href="http://en.wikipedia.org/wiki/Comparison_of_Nvidia_graphics_processing_units">http://en.wikipedia.org/wiki/Comparison_of_Nvidia_graphics_processing_units</a></p>
+<p>Install the Nvidia Cuda Toolkit (version 3.2 or higher) and the
 corresponding GPU drivers.  The Nvidia Cuda SDK is not required, but
 we recommend it also be installed.  You can then make sure its sample
-projects can be compiled without problems.
-</P>
-<P><B>Building LAMMPS with the USER-CUDA package:</B>
-</P>
-<P>This requires two steps (a,b): build the USER-CUDA library, then build
-LAMMPS with the USER-CUDA package.
-</P>
-<P>You can do both these steps in one line, using the src/Make.py script,
-described in <A HREF = "Section_start.html#start_4">Section 2.4</A> of the manual.
-Type "Make.py -h" for help.  If run from the src directory, this
+projects can be compiled without problems.</p>
+<p><strong>Building LAMMPS with the USER-CUDA package:</strong></p>
+<p>This requires two steps (a,b): build the USER-CUDA library, then build
+LAMMPS with the USER-CUDA package.</p>
+<p>You can do both these steps in one line, using the src/Make.py script,
+described in <a class="reference internal" href="Section_start.html#start-4"><span>Section 2.4</span></a> of the manual.
+Type &#8220;Make.py -h&#8221; for help.  If run from the src directory, this
 command will create src/lmp_cuda using src/MAKE/Makefile.mpi as the
-starting Makefile.machine:
-</P>
-<PRE>Make.py -p cuda -cuda mode=single arch=20 -o cuda lib-cuda file mpi 
-</PRE>
-<P>Or you can follow these two (a,b) steps:
-</P>
-<P>(a) Build the USER-CUDA library
-</P>
-<P>The USER-CUDA library is in lammps/lib/cuda.  If your <I>CUDA</I> toolkit
-is not installed in the default system directoy <I>/usr/local/cuda</I> edit
-the file <I>lib/cuda/Makefile.common</I> accordingly.
-</P>
-<P>To build the library with the settings in lib/cuda/Makefile.default,
-simply type:
-</P>
-<PRE>make 
-</PRE>
-<P>To set options when the library is built, type "make OPTIONS", where
-<I>OPTIONS</I> are one or more of the following. The settings will be
-written to the <I>lib/cuda/Makefile.defaults</I> before the build.
-</P>
-<PRE><I>precision=N</I> to set the precision level
+starting Makefile.machine:</p>
+<div class="highlight-python"><div class="highlight"><pre>Make.py -p cuda -cuda mode=single arch=20 -o cuda lib-cuda file mpi
+</pre></div>
+</div>
+<p>Or you can follow these two (a,b) steps:</p>
+<ol class="loweralpha simple">
+<li>Build the USER-CUDA library</li>
+</ol>
+<p>The USER-CUDA library is in lammps/lib/cuda.  If your <em>CUDA</em> toolkit
+is not installed in the default system directoy <em>/usr/local/cuda</em> edit
+the file <em>lib/cuda/Makefile.common</em> accordingly.</p>
+<p>To build the library with the settings in lib/cuda/Makefile.default,
+simply type:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">make</span>
+</pre></div>
+</div>
+<p>To set options when the library is built, type &#8220;make OPTIONS&#8221;, where
+<em>OPTIONS</em> are one or more of the following. The settings will be
+written to the <em>lib/cuda/Makefile.defaults</em> before the build.</p>
+<pre class="literal-block">
+<em>precision=N</em> to set the precision level
   N = 1 for single precision (default)
   N = 2 for double precision
   N = 3 for positions in double precision
   N = 4 for positions and velocities in double precision
-<I>arch=M</I> to set GPU compute capability
+<em>arch=M</em> to set GPU compute capability
   M = 35 for Kepler GPUs
   M = 20 for CC2.0 (GF100/110, e.g. C2050,GTX580,GTX470) (default)
   M = 21 for CC2.1 (GF104/114,  e.g. GTX560, GTX460, GTX450)
   M = 13 for CC1.3 (GF200, e.g. C1060, GTX285)
-<I>prec_timer=0/1</I> to use hi-precision timers
+<em>prec_timer=0/1</em> to use hi-precision timers
   0 = do not use them (default)
   1 = use them
-  this is usually only useful for Mac machines 
-<I>dbg=0/1</I> to activate debug mode
+  this is usually only useful for Mac machines
+<em>dbg=0/1</em> to activate debug mode
   0 = no debug mode (default)
   1 = yes debug mode
   this is only useful for developers
-<I>cufft=1</I> for use of the CUDA FFT library
+<em>cufft=1</em> for use of the CUDA FFT library
   0 = no CUFFT support (default)
-  in the future other CUDA-enabled FFT libraries might be supported 
-</PRE>
-<P>If the build is successful, it will produce the files liblammpscuda.a and
-Makefile.lammps.
-</P>
-<P>Note that if you change any of the options (like precision), you need
-to re-build the entire library.  Do a "make clean" first, followed by
-"make".
-</P>
-<P>(b) Build LAMMPS with the USER-CUDA package
-</P>
-<PRE>cd lammps/src
+  in the future other CUDA-enabled FFT libraries might be supported
+</pre>
+<p>If the build is successful, it will produce the files liblammpscuda.a and
+Makefile.lammps.</p>
+<p>Note that if you change any of the options (like precision), you need
+to re-build the entire library.  Do a &#8220;make clean&#8221; first, followed by
+&#8220;make&#8221;.</p>
+<ol class="loweralpha simple" start="2">
+<li>Build LAMMPS with the USER-CUDA package</li>
+</ol>
+<div class="highlight-python"><div class="highlight"><pre>cd lammps/src
 make yes-user-cuda
-make machine 
-</PRE>
-<P>No additional compile/link flags are needed in Makefile.machine.
-</P>
-<P>Note that if you change the USER-CUDA library precision (discussed
+make machine
+</pre></div>
+</div>
+<p>No additional compile/link flags are needed in Makefile.machine.</p>
+<p>Note that if you change the USER-CUDA library precision (discussed
 above) and rebuild the USER-CUDA library, then you also need to
 re-install the USER-CUDA package and re-build LAMMPS, so that all
 affected files are re-compiled and linked to the new USER-CUDA
-library.
-</P>
-<P><B>Run with the USER-CUDA package from the command line:</B>
-</P>
-<P>The mpirun or mpiexec command sets the total number of MPI tasks used
+library.</p>
+<p><strong>Run with the USER-CUDA package from the command line:</strong></p>
+<p>The mpirun or mpiexec command sets the total number of MPI tasks used
 by LAMMPS (one or multiple per compute node) and the number of MPI
 tasks used per node.  E.g. the mpirun command in MPICH does this via
-its -np and -ppn switches.  Ditto for OpenMPI via -np and -npernode.
-</P>
-<P>When using the USER-CUDA package, you must use exactly one MPI task
-per physical GPU.
-</P>
-<P>You must use the "-c on" <A HREF = "Section_start.html#start_7">command-line
-switch</A> to enable the USER-CUDA package.
-The "-c on" switch also issues a default <A HREF = "package.html">package cuda 1</A>
+its -np and -ppn switches.  Ditto for OpenMPI via -np and -npernode.</p>
+<p>When using the USER-CUDA package, you must use exactly one MPI task
+per physical GPU.</p>
+<p>You must use the &#8220;-c on&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> to enable the USER-CUDA package.
+The &#8220;-c on&#8221; switch also issues a default <a class="reference internal" href="package.html"><em>package cuda 1</em></a>
 command which sets various USER-CUDA options to default values, as
-discussed on the <A HREF = "package.html">package</A> command doc page.
-</P>
-<P>Use the "-sf cuda" <A HREF = "Section_start.html#start_7">command-line switch</A>,
-which will automatically append "cuda" to styles that support it.  Use
-the "-pk cuda Ng" <A HREF = "Section_start.html#start_7">command-line switch</A> to
+discussed on the <a class="reference internal" href="package.html"><em>package</em></a> command doc page.</p>
+<p>Use the &#8220;-sf cuda&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>,
+which will automatically append &#8220;cuda&#8221; to styles that support it.  Use
+the &#8220;-pk cuda Ng&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> to
 set Ng = # of GPUs per node to a different value than the default set
-by the "-c on" switch (1 GPU) or change other <A HREF = "package.html">package
-cuda</A> options.
-</P>
-<PRE>lmp_machine -c on -sf cuda -pk cuda 1 -in in.script                       # 1 MPI task uses 1 GPU
+by the &#8220;-c on&#8221; switch (1 GPU) or change other <a class="reference internal" href="package.html"><em>package cuda</em></a> options.</p>
+<div class="highlight-python"><div class="highlight"><pre>lmp_machine -c on -sf cuda -pk cuda 1 -in in.script                       # 1 MPI task uses 1 GPU
 mpirun -np 2 lmp_machine -c on -sf cuda -pk cuda 2 -in in.script          # 2 MPI tasks use 2 GPUs on a single 16-core (or whatever) node
-mpirun -np 24 -ppn 2 lmp_machine -c on -sf cuda -pk cuda 2 -in in.script  # ditto on 12 16-core nodes 
-</PRE>
-<P>The syntax for the "-pk" switch is the same as same as the "package
-cuda" command.  See the <A HREF = "package.html">package</A> command doc page for
+mpirun -np 24 -ppn 2 lmp_machine -c on -sf cuda -pk cuda 2 -in in.script  # ditto on 12 16-core nodes
+</pre></div>
+</div>
+<p>The syntax for the &#8220;-pk&#8221; switch is the same as same as the &#8220;package
+cuda&#8221; command.  See the <a class="reference internal" href="package.html"><em>package</em></a> command doc page for
 details, including the default values used for all its options if it
-is not specified.
-</P>
-<P>Note that the default for the <A HREF = "package.html">package cuda</A> command is
-to set the Newton flag to "off" for both pairwise and bonded
+is not specified.</p>
+<p>Note that the default for the <a class="reference internal" href="package.html"><em>package cuda</em></a> command is
+to set the Newton flag to &#8220;off&#8221; for both pairwise and bonded
 interactions.  This typically gives fastest performance.  If the
-<A HREF = "newton.html">newton</A> command is used in the input script, it can
-override these defaults.
-</P>
-<P><B>Or run with the USER-CUDA package by editing an input script:</B>
-</P>
-<P>The discussion above for the mpirun/mpiexec command and the requirement
-of one MPI task per GPU is the same.
-</P>
-<P>You must still use the "-c on" <A HREF = "Section_start.html#start_7">command-line
-switch</A> to enable the USER-CUDA package.
-</P>
-<P>Use the <A HREF = "suffix.html">suffix cuda</A> command, or you can explicitly add a
-"cuda" suffix to individual styles in your input script, e.g.
-</P>
-<PRE>pair_style lj/cut/cuda 2.5 
-</PRE>
-<P>You only need to use the <A HREF = "package.html">package cuda</A> command if you
+<a class="reference internal" href="newton.html"><em>newton</em></a> command is used in the input script, it can
+override these defaults.</p>
+<p><strong>Or run with the USER-CUDA package by editing an input script:</strong></p>
+<p>The discussion above for the mpirun/mpiexec command and the requirement
+of one MPI task per GPU is the same.</p>
+<p>You must still use the &#8220;-c on&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> to enable the USER-CUDA package.</p>
+<p>Use the <a class="reference internal" href="suffix.html"><em>suffix cuda</em></a> command, or you can explicitly add a
+&#8220;cuda&#8221; suffix to individual styles in your input script, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/cuda 2.5
+</pre></div>
+</div>
+<p>You only need to use the <a class="reference internal" href="package.html"><em>package cuda</em></a> command if you
 wish to change any of its option defaults, including the number of
-GPUs/node (default = 1), as set by the "-c on" <A HREF = "Section_start.html#start_7">command-line
-switch</A>.
-</P>
-<P><B>Speed-ups to expect:</B>
-</P>
-<P>The performance of a GPU versus a multi-core CPU is a function of your
+GPUs/node (default = 1), as set by the &#8220;-c on&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.</p>
+<p><strong>Speed-ups to expect:</strong></p>
+<p>The performance of a GPU versus a multi-core CPU is a function of your
 hardware, which pair style is used, the number of atoms/GPU, and the
-precision used on the GPU (double, single, mixed).
-</P>
-<P>See the <A HREF = "http://lammps.sandia.gov/bench.html">Benchmark page</A> of the
+precision used on the GPU (double, single, mixed).</p>
+<p>See the <a class="reference external" href="http://lammps.sandia.gov/bench.html">Benchmark page</a> of the
 LAMMPS web site for performance of the USER-CUDA package on different
-hardware.
-</P>
-<P><B>Guidelines for best performance:</B>
-</P>
-<UL><LI>The USER-CUDA package offers more speed-up relative to CPU performance
+hardware.</p>
+<p><strong>Guidelines for best performance:</strong></p>
+<ul class="simple">
+<li>The USER-CUDA package offers more speed-up relative to CPU performance
 when the number of atoms per GPU is large, e.g. on the order of tens
-or hundreds of 1000s. 
-
-<LI>As noted above, this package will continue to run a simulation
+or hundreds of 1000s.</li>
+<li>As noted above, this package will continue to run a simulation
 entirely on the GPU(s) (except for inter-processor MPI communication),
 for multiple timesteps, until a CPU calculation is required, either by
 a fix or compute that is non-GPU-ized, or until output is performed
 (thermo or dump snapshot or restart file).  The less often this
-occurs, the faster your simulation will run. 
-</UL>
-<P><B>Restrictions:</B>
-</P>
-<P>None.
-</P>
-</HTML>
+occurs, the faster your simulation will run.</li>
+</ul>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>None.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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-<HTML>
-<CENTER><A HREF = "Section_packages.html">Previous Section</A> - <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> -
-<A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<P><A HREF = "Section_accelerate.html">Return to Section accelerate overview</A>
-</P>
-<H4>5.3.2 GPU package 
-</H4>
-<P>The GPU package was developed by Mike Brown at ORNL and his
+      
+      <div class="wy-nav-content">
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+    <li>5.GPU package</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <p><a class="reference internal" href="Section_accelerate.html"><em>Return to Section accelerate overview</em></a></p>
+<div class="section" id="gpu-package">
+<h1>5.GPU package<a class="headerlink" href="#gpu-package" title="Permalink to this headline">¶</a></h1>
+<p>The GPU package was developed by Mike Brown at ORNL and his
 collaborators, particularly Trung Nguyen (ORNL).  It provides GPU
 versions of many pair styles, including the 3-body Stillinger-Weber
-pair style, and for <A HREF = "kspace_style.html">kspace_style pppm</A> for
-long-range Coulombics.  It has the following general features:
-</P>
-<UL><LI>It is designed to exploit common GPU hardware configurations where one
+pair style, and for <a class="reference internal" href="kspace_style.html"><em>kspace_style pppm</em></a> for
+long-range Coulombics.  It has the following general features:</p>
+<ul class="simple">
+<li>It is designed to exploit common GPU hardware configurations where one
 or more GPUs are coupled to many cores of one or more multi-core CPUs,
-e.g. within a node of a parallel machine. 
-
-<LI>Atom-based data (e.g. coordinates, forces) moves back-and-forth
-between the CPU(s) and GPU every timestep. 
-
-<LI>Neighbor lists can be built on the CPU or on the GPU 
-
-<LI>The charge assignement and force interpolation portions of PPPM can be
+e.g. within a node of a parallel machine.</li>
+<li>Atom-based data (e.g. coordinates, forces) moves back-and-forth
+between the CPU(s) and GPU every timestep.</li>
+<li>Neighbor lists can be built on the CPU or on the GPU</li>
+<li>The charge assignement and force interpolation portions of PPPM can be
 run on the GPU.  The FFT portion, which requires MPI communication
-between processors, runs on the CPU. 
-
-<LI>Asynchronous force computations can be performed simultaneously on the
-CPU(s) and GPU. 
-
-<LI>It allows for GPU computations to be performed in single or double
+between processors, runs on the CPU.</li>
+<li>Asynchronous force computations can be performed simultaneously on the
+CPU(s) and GPU.</li>
+<li>It allows for GPU computations to be performed in single or double
 precision, or in mixed-mode precision, where pairwise forces are
 computed in single precision, but accumulated into double-precision
-force vectors. 
-
-<LI>LAMMPS-specific code is in the GPU package.  It makes calls to a
+force vectors.</li>
+<li>LAMMPS-specific code is in the GPU package.  It makes calls to a
 generic GPU library in the lib/gpu directory.  This library provides
 NVIDIA support as well as more general OpenCL support, so that the
 same functionality can eventually be supported on a variety of GPU
-hardware. 
-</UL>
-<P>Here is a quick overview of how to use the GPU package:
-</P>
-<UL><LI>build the library in lib/gpu for your GPU hardware wity desired precision
-<LI>include the GPU package and build LAMMPS
-<LI>use the mpirun command to set the number of MPI tasks/node which determines the number of MPI tasks/GPU
-<LI>specify the # of GPUs per node
-<LI>use GPU styles in your input script 
-</UL>
-<P>The latter two steps can be done using the "-pk gpu" and "-sf gpu"
-<A HREF = "Section_start.html#start_7">command-line switches</A> respectively.  Or
-the effect of the "-pk" or "-sf" switches can be duplicated by adding
-the <A HREF = "package.html">package gpu</A> or <A HREF = "suffix.html">suffix gpu</A> commands
-respectively to your input script.
-</P>
-<P><B>Required hardware/software:</B>
-</P>
-<P>To use this package, you currently need to have an NVIDIA GPU and
-install the NVIDIA Cuda software on your system:
-</P>
-<UL><LI>Check if you have an NVIDIA GPU: cat /proc/driver/nvidia/gpus/0/information
-<LI>Go to http://www.nvidia.com/object/cuda_get.html
-<LI>Install a driver and toolkit appropriate for your system (SDK is not necessary)
-<LI>Run lammps/lib/gpu/nvc_get_devices (after building the GPU library, see below) to list supported devices and properties 
-</UL>
-<P><B>Building LAMMPS with the GPU package:</B>
-</P>
-<P>This requires two steps (a,b): build the GPU library, then build
-LAMMPS with the GPU package.
-</P>
-<P>You can do both these steps in one line, using the src/Make.py script,
-described in <A HREF = "Section_start.html#start_4">Section 2.4</A> of the manual.
-Type "Make.py -h" for help.  If run from the src directory, this
+hardware.</li>
+</ul>
+<p>Here is a quick overview of how to use the GPU package:</p>
+<ul class="simple">
+<li>build the library in lib/gpu for your GPU hardware wity desired precision</li>
+<li>include the GPU package and build LAMMPS</li>
+<li>use the mpirun command to set the number of MPI tasks/node which determines the number of MPI tasks/GPU</li>
+<li>specify the # of GPUs per node</li>
+<li>use GPU styles in your input script</li>
+</ul>
+<p>The latter two steps can be done using the &#8220;-pk gpu&#8221; and &#8220;-sf gpu&#8221;
+<a class="reference internal" href="Section_start.html#start-7"><span>command-line switches</span></a> respectively.  Or
+the effect of the &#8220;-pk&#8221; or &#8220;-sf&#8221; switches can be duplicated by adding
+the <a class="reference internal" href="package.html"><em>package gpu</em></a> or <a class="reference internal" href="suffix.html"><em>suffix gpu</em></a> commands
+respectively to your input script.</p>
+<p><strong>Required hardware/software:</strong></p>
+<p>To use this package, you currently need to have an NVIDIA GPU and
+install the NVIDIA Cuda software on your system:</p>
+<ul class="simple">
+<li>Check if you have an NVIDIA GPU: cat /proc/driver/nvidia/gpus/0/information</li>
+<li>Go to <a class="reference external" href="http://www.nvidia.com/object/cuda_get.html">http://www.nvidia.com/object/cuda_get.html</a></li>
+<li>Install a driver and toolkit appropriate for your system (SDK is not necessary)</li>
+<li>Run lammps/lib/gpu/nvc_get_devices (after building the GPU library, see below) to list supported devices and properties</li>
+</ul>
+<p><strong>Building LAMMPS with the GPU package:</strong></p>
+<p>This requires two steps (a,b): build the GPU library, then build
+LAMMPS with the GPU package.</p>
+<p>You can do both these steps in one line, using the src/Make.py script,
+described in <a class="reference internal" href="Section_start.html#start-4"><span>Section 2.4</span></a> of the manual.
+Type &#8220;Make.py -h&#8221; for help.  If run from the src directory, this
 command will create src/lmp_gpu using src/MAKE/Makefile.mpi as the
-starting Makefile.machine:
-</P>
-<PRE>Make.py -p gpu -gpu mode=single arch=31 -o gpu lib-gpu file mpi 
-</PRE>
-<P>Or you can follow these two (a,b) steps:
-</P>
-<P>(a) Build the GPU library
-</P>
-<P>The GPU library is in lammps/lib/gpu.  Select a Makefile.machine (in
+starting Makefile.machine:</p>
+<div class="highlight-python"><div class="highlight"><pre>Make.py -p gpu -gpu mode=single arch=31 -o gpu lib-gpu file mpi
+</pre></div>
+</div>
+<p>Or you can follow these two (a,b) steps:</p>
+<ol class="loweralpha simple">
+<li>Build the GPU library</li>
+</ol>
+<p>The GPU library is in lammps/lib/gpu.  Select a Makefile.machine (in
 lib/gpu) appropriate for your system.  You should pay special
-attention to 3 settings in this makefile.
-</P>
-<UL><LI>CUDA_HOME = needs to be where NVIDIA Cuda software is installed on your system
-<LI>CUDA_ARCH = needs to be appropriate to your GPUs
-<LI>CUDA_PREC = precision (double, mixed, single) you desire 
-</UL>
-<P>See lib/gpu/Makefile.linux.double for examples of the ARCH settings
+attention to 3 settings in this makefile.</p>
+<ul class="simple">
+<li>CUDA_HOME = needs to be where NVIDIA Cuda software is installed on your system</li>
+<li>CUDA_ARCH = needs to be appropriate to your GPUs</li>
+<li>CUDA_PREC = precision (double, mixed, single) you desire</li>
+</ul>
+<p>See lib/gpu/Makefile.linux.double for examples of the ARCH settings
 for different GPU choices, e.g. Fermi vs Kepler.  It also lists the
-possible precision settings:
-</P>
-<PRE>CUDA_PREC = -D_SINGLE_SINGLE  # single precision for all calculations
-CUDA_PREC = -D_DOUBLE_DOUBLE  # double precision for all calculations
-CUDA_PREC = -D_SINGLE_DOUBLE  # accumulation of forces, etc, in double 
-</PRE>
-<P>The last setting is the mixed mode referred to above.  Note that your
+possible precision settings:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">CUDA_PREC</span> <span class="o">=</span> <span class="o">-</span><span class="n">D_SINGLE_SINGLE</span>  <span class="c"># single precision for all calculations</span>
+<span class="n">CUDA_PREC</span> <span class="o">=</span> <span class="o">-</span><span class="n">D_DOUBLE_DOUBLE</span>  <span class="c"># double precision for all calculations</span>
+<span class="n">CUDA_PREC</span> <span class="o">=</span> <span class="o">-</span><span class="n">D_SINGLE_DOUBLE</span>  <span class="c"># accumulation of forces, etc, in double</span>
+</pre></div>
+</div>
+<p>The last setting is the mixed mode referred to above.  Note that your
 GPU must support double precision to use either the 2nd or 3rd of
-these settings.
-</P>
-<P>To build the library, type:
-</P>
-<PRE>make -f Makefile.machine 
-</PRE>
-<P>If successful, it will produce the files libgpu.a and Makefile.lammps.
-</P>
-<P>The latter file has 3 settings that need to be appropriate for the
+these settings.</p>
+<p>To build the library, type:</p>
+<div class="highlight-python"><div class="highlight"><pre>make -f Makefile.machine
+</pre></div>
+</div>
+<p>If successful, it will produce the files libgpu.a and Makefile.lammps.</p>
+<p>The latter file has 3 settings that need to be appropriate for the
 paths and settings for the CUDA system software on your machine.
 Makefile.lammps is a copy of the file specified by the EXTRAMAKE
 setting in Makefile.machine.  You can change EXTRAMAKE or create your
-own Makefile.lammps.machine if needed.
-</P>
-<P>Note that to change the precision of the GPU library, you need to
-re-build the entire library.  Do a "clean" first, e.g. "make -f
-Makefile.linux clean", followed by the make command above.
-</P>
-<P>(b) Build LAMMPS with the GPU package
-</P>
-<PRE>cd lammps/src
+own Makefile.lammps.machine if needed.</p>
+<p>Note that to change the precision of the GPU library, you need to
+re-build the entire library.  Do a &#8220;clean&#8221; first, e.g. &#8220;make -f
+Makefile.linux clean&#8221;, followed by the make command above.</p>
+<ol class="loweralpha simple" start="2">
+<li>Build LAMMPS with the GPU package</li>
+</ol>
+<div class="highlight-python"><div class="highlight"><pre>cd lammps/src
 make yes-gpu
-make machine 
-</PRE>
-<P>No additional compile/link flags are needed in Makefile.machine.
-</P>
-<P>Note that if you change the GPU library precision (discussed above)
+make machine
+</pre></div>
+</div>
+<p>No additional compile/link flags are needed in Makefile.machine.</p>
+<p>Note that if you change the GPU library precision (discussed above)
 and rebuild the GPU library, then you also need to re-install the GPU
 package and re-build LAMMPS, so that all affected files are
-re-compiled and linked to the new GPU library.
-</P>
-<P><B>Run with the GPU package from the command line:</B>
-</P>
-<P>The mpirun or mpiexec command sets the total number of MPI tasks used
+re-compiled and linked to the new GPU library.</p>
+<p><strong>Run with the GPU package from the command line:</strong></p>
+<p>The mpirun or mpiexec command sets the total number of MPI tasks used
 by LAMMPS (one or multiple per compute node) and the number of MPI
 tasks used per node.  E.g. the mpirun command in MPICH does this via
-its -np and -ppn switches.  Ditto for OpenMPI via -np and -npernode.
-</P>
-<P>When using the GPU package, you cannot assign more than one GPU to a
+its -np and -ppn switches.  Ditto for OpenMPI via -np and -npernode.</p>
+<p>When using the GPU package, you cannot assign more than one GPU to a
 single MPI task.  However multiple MPI tasks can share the same GPU,
 and in many cases it will be more efficient to run this way.  Likewise
 it may be more efficient to use less MPI tasks/node than the available
 # of CPU cores.  Assignment of multiple MPI tasks to a GPU will happen
 automatically if you create more MPI tasks/node than there are
 GPUs/mode.  E.g. with 8 MPI tasks/node and 2 GPUs, each GPU will be
-shared by 4 MPI tasks.
-</P>
-<P>Use the "-sf gpu" <A HREF = "Section_start.html#start_7">command-line switch</A>,
-which will automatically append "gpu" to styles that support it.  Use
-the "-pk gpu Ng" <A HREF = "Section_start.html#start_7">command-line switch</A> to
-set Ng = # of GPUs/node to use.
-</P>
-<PRE>lmp_machine -sf gpu -pk gpu 1 -in in.script                         # 1 MPI task uses 1 GPU
+shared by 4 MPI tasks.</p>
+<p>Use the &#8220;-sf gpu&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>,
+which will automatically append &#8220;gpu&#8221; to styles that support it.  Use
+the &#8220;-pk gpu Ng&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> to
+set Ng = # of GPUs/node to use.</p>
+<div class="highlight-python"><div class="highlight"><pre>lmp_machine -sf gpu -pk gpu 1 -in in.script                         # 1 MPI task uses 1 GPU
 mpirun -np 12 lmp_machine -sf gpu -pk gpu 2 -in in.script           # 12 MPI tasks share 2 GPUs on a single 16-core (or whatever) node
-mpirun -np 48 -ppn 12 lmp_machine -sf gpu -pk gpu 2 -in in.script   # ditto on 4 16-core nodes 
-</PRE>
-<P>Note that if the "-sf gpu" switch is used, it also issues a default
-<A HREF = "package.html">package gpu 1</A> command, which sets the number of
-GPUs/node to 1.
-</P>
-<P>Using the "-pk" switch explicitly allows for setting of the number of
+mpirun -np 48 -ppn 12 lmp_machine -sf gpu -pk gpu 2 -in in.script   # ditto on 4 16-core nodes
+</pre></div>
+</div>
+<p>Note that if the &#8220;-sf gpu&#8221; switch is used, it also issues a default
+<a class="reference internal" href="package.html"><em>package gpu 1</em></a> command, which sets the number of
+GPUs/node to 1.</p>
+<p>Using the &#8220;-pk&#8221; switch explicitly allows for setting of the number of
 GPUs/node to use and additional options.  Its syntax is the same as
-same as the "package gpu" command.  See the <A HREF = "package.html">package</A>
+same as the &#8220;package gpu&#8221; command.  See the <a class="reference internal" href="package.html"><em>package</em></a>
 command doc page for details, including the default values used for
-all its options if it is not specified.
-</P>
-<P>Note that the default for the <A HREF = "package.html">package gpu</A> command is to
-set the Newton flag to "off" pairwise interactions.  It does not
-affect the setting for bonded interactions (LAMMPS default is "on").
-The "off" setting for pairwise interaction is currently required for
-GPU package pair styles.
-</P>
-<P><B>Or run with the GPU package by editing an input script:</B>
-</P>
-<P>The discussion above for the mpirun/mpiexec command, MPI tasks/node,
-and use of multiple MPI tasks/GPU is the same.
-</P>
-<P>Use the <A HREF = "suffix.html">suffix gpu</A> command, or you can explicitly add an
-"gpu" suffix to individual styles in your input script, e.g.
-</P>
-<PRE>pair_style lj/cut/gpu 2.5 
-</PRE>
-<P>You must also use the <A HREF = "package.html">package gpu</A> command to enable the
-GPU package, unless the "-sf gpu" or "-pk gpu" <A HREF = "Section_start.html#start_7">command-line
-switches</A> were used.  It specifies the
-number of GPUs/node to use, as well as other options.
-</P>
-<P><B>Speed-ups to expect:</B>
-</P>
-<P>The performance of a GPU versus a multi-core CPU is a function of your
+all its options if it is not specified.</p>
+<p>Note that the default for the <a class="reference internal" href="package.html"><em>package gpu</em></a> command is to
+set the Newton flag to &#8220;off&#8221; pairwise interactions.  It does not
+affect the setting for bonded interactions (LAMMPS default is &#8220;on&#8221;).
+The &#8220;off&#8221; setting for pairwise interaction is currently required for
+GPU package pair styles.</p>
+<p><strong>Or run with the GPU package by editing an input script:</strong></p>
+<p>The discussion above for the mpirun/mpiexec command, MPI tasks/node,
+and use of multiple MPI tasks/GPU is the same.</p>
+<p>Use the <a class="reference internal" href="suffix.html"><em>suffix gpu</em></a> command, or you can explicitly add an
+&#8220;gpu&#8221; suffix to individual styles in your input script, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/gpu 2.5
+</pre></div>
+</div>
+<p>You must also use the <a class="reference internal" href="package.html"><em>package gpu</em></a> command to enable the
+GPU package, unless the &#8220;-sf gpu&#8221; or &#8220;-pk gpu&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switches</span></a> were used.  It specifies the
+number of GPUs/node to use, as well as other options.</p>
+<p><strong>Speed-ups to expect:</strong></p>
+<p>The performance of a GPU versus a multi-core CPU is a function of your
 hardware, which pair style is used, the number of atoms/GPU, and the
-precision used on the GPU (double, single, mixed).
-</P>
-<P>See the <A HREF = "http://lammps.sandia.gov/bench.html">Benchmark page</A> of the
+precision used on the GPU (double, single, mixed).</p>
+<p>See the <a class="reference external" href="http://lammps.sandia.gov/bench.html">Benchmark page</a> of the
 LAMMPS web site for performance of the GPU package on various
-hardware, including the Titan HPC platform at ORNL.
-</P>
-<P>You should also experiment with how many MPI tasks per GPU to use to
+hardware, including the Titan HPC platform at ORNL.</p>
+<p>You should also experiment with how many MPI tasks per GPU to use to
 give the best performance for your problem and machine.  This is also
 a function of the problem size and the pair style being using.
 Likewise, you should experiment with the precision setting for the GPU
 library to see if single or mixed precision will give accurate
-results, since they will typically be faster.
-</P>
-<P><B>Guidelines for best performance:</B>
-</P>
-<UL><LI>Using multiple MPI tasks per GPU will often give the best performance,
-as allowed my most multi-core CPU/GPU configurations. 
-
-<LI>If the number of particles per MPI task is small (e.g. 100s of
+results, since they will typically be faster.</p>
+<p><strong>Guidelines for best performance:</strong></p>
+<ul class="simple">
+<li>Using multiple MPI tasks per GPU will often give the best performance,
+as allowed my most multi-core CPU/GPU configurations.</li>
+<li>If the number of particles per MPI task is small (e.g. 100s of
 particles), it can be more efficient to run with fewer MPI tasks per
-GPU, even if you do not use all the cores on the compute node. 
-
-<LI>The <A HREF = "package.html">package gpu</A> command has several options for tuning
+GPU, even if you do not use all the cores on the compute node.</li>
+<li>The <a class="reference internal" href="package.html"><em>package gpu</em></a> command has several options for tuning
 performance.  Neighbor lists can be built on the GPU or CPU.  Force
 calculations can be dynamically balanced across the CPU cores and
 GPUs.  GPU-specific settings can be made which can be optimized
-for different hardware.  See the <A HREF = "package.html">packakge</A> command
-doc page for details. 
-
-<LI>As described by the <A HREF = "package.html">package gpu</A> command, GPU
+for different hardware.  See the <a class="reference internal" href="package.html"><em>packakge</em></a> command
+doc page for details.</li>
+<li>As described by the <a class="reference internal" href="package.html"><em>package gpu</em></a> command, GPU
 accelerated pair styles can perform computations asynchronously with
-CPU computations. The "Pair" time reported by LAMMPS will be the
+CPU computations. The &#8220;Pair&#8221; time reported by LAMMPS will be the
 maximum of the time required to complete the CPU pair style
 computations and the time required to complete the GPU pair style
 computations. Any time spent for GPU-enabled pair styles for
-computations that run simultaneously with <A HREF = "bond_style.html">bond</A>,
-<A HREF = "angle_style.html">angle</A>, <A HREF = "dihedral_style.html">dihedral</A>,
-<A HREF = "improper_style.html">improper</A>, and <A HREF = "kspace_style.html">long-range</A>
-calculations will not be included in the "Pair" time. 
-
-<LI>When the <I>mode</I> setting for the package gpu command is force/neigh,
+computations that run simultaneously with <a class="reference internal" href="bond_style.html"><em>bond</em></a>,
+<a class="reference internal" href="angle_style.html"><em>angle</em></a>, <a class="reference internal" href="dihedral_style.html"><em>dihedral</em></a>,
+<a class="reference internal" href="improper_style.html"><em>improper</em></a>, and <a class="reference internal" href="kspace_style.html"><em>long-range</em></a>
+calculations will not be included in the &#8220;Pair&#8221; time.</li>
+<li>When the <em>mode</em> setting for the package gpu command is force/neigh,
 the time for neighbor list calculations on the GPU will be added into
-the "Pair" time, not the "Neigh" time.  An additional breakdown of the
+the &#8220;Pair&#8221; time, not the &#8220;Neigh&#8221; time.  An additional breakdown of the
 times required for various tasks on the GPU (data copy, neighbor
 calculations, force computations, etc) are output only with the LAMMPS
 screen output (not in the log file) at the end of each run.  These
 timings represent total time spent on the GPU for each routine,
-regardless of asynchronous CPU calculations. 
-
-<LI>The output section "GPU Time Info (average)" reports "Max Mem / Proc".
+regardless of asynchronous CPU calculations.</li>
+<li>The output section &#8220;GPU Time Info (average)&#8221; reports &#8220;Max Mem / Proc&#8221;.
 This is the maximum memory used at one time on the GPU for data
-storage by a single MPI process. 
-</UL>
-<P><B>Restrictions:</B>
-</P>
-<P>None.
-</P>
-</HTML>
+storage by a single MPI process.</li>
+</ul>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>None.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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diff --git a/doc/accelerate_intel.html b/doc/accelerate_intel.html
index 2972e989c3..984302118b 100644
--- a/doc/accelerate_intel.html
+++ b/doc/accelerate_intel.html
@@ -1,20 +1,133 @@
-<HTML>
-<CENTER><A HREF = "Section_packages.html">Previous Section</A> - <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> -
-<A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+        
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+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
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-
-
-<HR>
-
-<P><A HREF = "Section_accelerate.html">Return to Section accelerate overview</A>
-</P>
-<H4>5.3.3 USER-INTEL package 
-</H4>
-<P>The USER-INTEL package was developed by Mike Brown at Intel
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+    <li>5.USER-INTEL package</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <p><a class="reference internal" href="Section_accelerate.html"><em>Return to Section accelerate overview</em></a></p>
+<div class="section" id="user-intel-package">
+<h1>5.USER-INTEL package<a class="headerlink" href="#user-intel-package" title="Permalink to this headline">¶</a></h1>
+<p>The USER-INTEL package was developed by Mike Brown at Intel
 Corporation.  It provides a capability to accelerate simulations by
 offloading neighbor list and non-bonded force calculations to Intel(R)
 Xeon Phi(TM) coprocessors (not native mode like the KOKKOS package).
@@ -22,264 +135,225 @@ Additionally, it supports running simulations in single, mixed, or
 double precision with vectorization, even if a coprocessor is not
 present, i.e. on an Intel(R) CPU.  The same C++ code is used for both
 cases.  When offloading to a coprocessor, the routine is run twice,
-once with an offload flag.
-</P>
-<P>The USER-INTEL package can be used in tandem with the USER-OMP
+once with an offload flag.</p>
+<p>The USER-INTEL package can be used in tandem with the USER-OMP
 package.  This is useful when offloading pair style computations to
 coprocessors, so that other styles not supported by the USER-INTEL
 package, e.g. bond, angle, dihedral, improper, and long-range
 electrostatics, can run simultaneously in threaded mode on the CPU
 cores.  Since less MPI tasks than CPU cores will typically be invoked
 when running with coprocessors, this enables the extra CPU cores to be
-used for useful computation.
-</P>
-<P>If LAMMPS is built with both the USER-INTEL and USER-OMP packages
+used for useful computation.</p>
+<p>If LAMMPS is built with both the USER-INTEL and USER-OMP packages
 intsalled, this mode of operation is made easier to use, because the
-"-suffix intel" <A HREF = "Section_start.html#start_7">command-line switch</A> or
-the <A HREF = "suffix.html">suffix intel</A> command will both set a second-choice
-suffix to "omp" so that styles from the USER-OMP package will be used
+&#8220;-suffix intel&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> or
+the <a class="reference internal" href="suffix.html"><em>suffix intel</em></a> command will both set a second-choice
+suffix to &#8220;omp&#8221; so that styles from the USER-OMP package will be used
 if available, after first testing if a style from the USER-INTEL
-package is available.
-</P>
-<P>When using the USER-INTEL package, you must choose at build time
+package is available.</p>
+<p>When using the USER-INTEL package, you must choose at build time
 whether you are building for CPU-only acceleration or for using the
-Xeon Phi in offload mode.
-</P>
-<P>Here is a quick overview of how to use the USER-INTEL package
-for CPU-only acceleration:
-</P>
-<UL><LI>specify these CCFLAGS in your src/MAKE/Makefile.machine: -openmp, -DLAMMPS_MEMALIGN=64, -restrict, -xHost
-<LI>specify -openmp with LINKFLAGS in your Makefile.machine
-<LI>include the USER-INTEL package and (optionally) USER-OMP package and build LAMMPS
-<LI>specify how many OpenMP threads per MPI task to use
-<LI>use USER-INTEL and (optionally) USER-OMP styles in your input script 
-</UL>
-<P>Note that many of these settings can only be used with the Intel
-compiler, as discussed below.
-</P>
-<P>Using the USER-INTEL package to offload work to the Intel(R)
+Xeon Phi in offload mode.</p>
+<p>Here is a quick overview of how to use the USER-INTEL package
+for CPU-only acceleration:</p>
+<ul class="simple">
+<li>specify these CCFLAGS in your src/MAKE/Makefile.machine: -openmp, -DLAMMPS_MEMALIGN=64, -restrict, -xHost</li>
+<li>specify -openmp with LINKFLAGS in your Makefile.machine</li>
+<li>include the USER-INTEL package and (optionally) USER-OMP package and build LAMMPS</li>
+<li>specify how many OpenMP threads per MPI task to use</li>
+<li>use USER-INTEL and (optionally) USER-OMP styles in your input script</li>
+</ul>
+<p>Note that many of these settings can only be used with the Intel
+compiler, as discussed below.</p>
+<p>Using the USER-INTEL package to offload work to the Intel(R)
 Xeon Phi(TM) coprocessor is the same except for these additional
-steps:
-</P>
-<UL><LI>add the flag -DLMP_INTEL_OFFLOAD to CCFLAGS in your Makefile.machine
-<LI>add the flag -offload to LINKFLAGS in your Makefile.machine 
-</UL>
-<P>The latter two steps in the first case and the last step in the
-coprocessor case can be done using the "-pk intel" and "-sf intel"
-<A HREF = "Section_start.html#start_7">command-line switches</A> respectively.  Or
-the effect of the "-pk" or "-sf" switches can be duplicated by adding
-the <A HREF = "package.html">package intel</A> or <A HREF = "suffix.html">suffix intel</A>
-commands respectively to your input script.
-</P>
-<P><B>Required hardware/software:</B>
-</P>
-<P>To use the offload option, you must have one or more Intel(R) Xeon
-Phi(TM) coprocessors and use an Intel(R) C++ compiler.
-</P>
-<P>Optimizations for vectorization have only been tested with the
+steps:</p>
+<ul class="simple">
+<li>add the flag -DLMP_INTEL_OFFLOAD to CCFLAGS in your Makefile.machine</li>
+<li>add the flag -offload to LINKFLAGS in your Makefile.machine</li>
+</ul>
+<p>The latter two steps in the first case and the last step in the
+coprocessor case can be done using the &#8220;-pk intel&#8221; and &#8220;-sf intel&#8221;
+<a class="reference internal" href="Section_start.html#start-7"><span>command-line switches</span></a> respectively.  Or
+the effect of the &#8220;-pk&#8221; or &#8220;-sf&#8221; switches can be duplicated by adding
+the <a class="reference internal" href="package.html"><em>package intel</em></a> or <a class="reference internal" href="suffix.html"><em>suffix intel</em></a>
+commands respectively to your input script.</p>
+<p><strong>Required hardware/software:</strong></p>
+<p>To use the offload option, you must have one or more Intel(R) Xeon
+Phi(TM) coprocessors and use an Intel(R) C++ compiler.</p>
+<p>Optimizations for vectorization have only been tested with the
 Intel(R) compiler.  Use of other compilers may not result in
-vectorization or give poor performance.
-</P>
-<P>Use of an Intel C++ compiler is recommended, but not required (though
+vectorization or give poor performance.</p>
+<p>Use of an Intel C++ compiler is recommended, but not required (though
 g++ will not recognize some of the settings, so they cannot be used).
-The compiler must support the OpenMP interface.
-</P>
-<P>The recommended version of the Intel(R) compiler is 14.0.1.106. 
-Versions 15.0.1.133 and later are also supported. If using Intel(R) 
-MPI, versions 15.0.2.044 and later are recommended.
-</P>
-<P><B>Building LAMMPS with the USER-INTEL package:</B>
-</P>
-<P>You can choose to build with or without support for offload to a
+The compiler must support the OpenMP interface.</p>
+<p>The recommended version of the Intel(R) compiler is 14.0.1.106.
+Versions 15.0.1.133 and later are also supported. If using Intel(R)
+MPI, versions 15.0.2.044 and later are recommended.</p>
+<p><strong>Building LAMMPS with the USER-INTEL package:</strong></p>
+<p>You can choose to build with or without support for offload to a
 Intel(R) Xeon Phi(TM) coprocessor. If you build with support for a
 coprocessor, the same binary can be used on nodes with and without
 coprocessors installed. However, if you do not have coprocessors
 on your system, building without offload support will produce a
-smaller binary.
-</P>
-<P>You can do either in one line, using the src/Make.py script, described
-in <A HREF = "Section_start.html#start_4">Section 2.4</A> of the manual.  Type
-"Make.py -h" for help.  If run from the src directory, these commands
+smaller binary.</p>
+<p>You can do either in one line, using the src/Make.py script, described
+in <a class="reference internal" href="Section_start.html#start-4"><span>Section 2.4</span></a> of the manual.  Type
+&#8220;Make.py -h&#8221; for help.  If run from the src directory, these commands
 will create src/lmp_intel_cpu and lmp_intel_phi using
-src/MAKE/Makefile.mpi as the starting Makefile.machine:
-</P>
-<PRE>Make.py -p intel omp -intel cpu -o intel_cpu -cc icc file mpi 
-Make.py -p intel omp -intel phi -o intel_phi -cc icc file mpi 
-</PRE>
-<P>Note that this assumes that your MPI and its mpicxx wrapper
+src/MAKE/Makefile.mpi as the starting Makefile.machine:</p>
+<div class="highlight-python"><div class="highlight"><pre>Make.py -p intel omp -intel cpu -o intel_cpu -cc icc file mpi
+Make.py -p intel omp -intel phi -o intel_phi -cc icc file mpi
+</pre></div>
+</div>
+<p>Note that this assumes that your MPI and its mpicxx wrapper
 is using the Intel compiler.  If it is not, you should
-leave off the "-cc icc" switch.
-</P>
-<P>Or you can follow these steps:
-</P>
-<PRE>cd lammps/src
+leave off the &#8220;-cc icc&#8221; switch.</p>
+<p>Or you can follow these steps:</p>
+<div class="highlight-python"><div class="highlight"><pre>cd lammps/src
 make yes-user-intel
 make yes-user-omp (if desired)
-make machine 
-</PRE>
-<P>Note that if the USER-OMP package is also installed, you can use
-styles from both packages, as described below.
-</P>
-<P>The Makefile.machine needs a "-fopenmp" flag for OpenMP support in
+make machine
+</pre></div>
+</div>
+<p>Note that if the USER-OMP package is also installed, you can use
+styles from both packages, as described below.</p>
+<p>The Makefile.machine needs a &#8220;-fopenmp&#8221; flag for OpenMP support in
 both the CCFLAGS and LINKFLAGS variables.  You also need to add
--DLAMMPS_MEMALIGN=64 and -restrict to CCFLAGS.
-</P>
-<P>If you are compiling on the same architecture that will be used for
-the runs, adding the flag <I>-xHost</I> to CCFLAGS will enable
+-DLAMMPS_MEMALIGN=64 and -restrict to CCFLAGS.</p>
+<p>If you are compiling on the same architecture that will be used for
+the runs, adding the flag <em>-xHost</em> to CCFLAGS will enable
 vectorization with the Intel(R) compiler. Otherwise, you must
 provide the correct compute node architecture to the -x option
-(e.g. -xAVX).
-</P>
-<P>In order to build with support for an Intel(R) Xeon Phi(TM)
-coprocessor, the flag <I>-offload</I> should be added to the LINKFLAGS line
-and the flag -DLMP_INTEL_OFFLOAD should be added to the CCFLAGS line.
-</P>
-<P>Example makefiles Makefile.intel_cpu and Makefile.intel_phi are
+(e.g. -xAVX).</p>
+<p>In order to build with support for an Intel(R) Xeon Phi(TM)
+coprocessor, the flag <em>-offload</em> should be added to the LINKFLAGS line
+and the flag -DLMP_INTEL_OFFLOAD should be added to the CCFLAGS line.</p>
+<p>Example makefiles Makefile.intel_cpu and Makefile.intel_phi are
 included in the src/MAKE/OPTIONS directory with settings that perform
 well with the Intel(R) compiler. The latter file has support for
-offload to coprocessors; the former does not.
-</P>
-<P><B>Notes on CPU and core affinity:</B>
-</P>
-<P>Setting core affinity is often used to pin MPI tasks and OpenMP
+offload to coprocessors; the former does not.</p>
+<p><strong>Notes on CPU and core affinity:</strong></p>
+<p>Setting core affinity is often used to pin MPI tasks and OpenMP
 threads to a core or group of cores so that memory access can be
-uniform. Unless disabled at build time, affinity for MPI tasks and 
-OpenMP threads on the host will be set by default on the host 
-when using offload to a coprocessor. In this case, it is unnecessary 
+uniform. Unless disabled at build time, affinity for MPI tasks and
+OpenMP threads on the host will be set by default on the host
+when using offload to a coprocessor. In this case, it is unnecessary
 to use other methods to control affinity (e.g. taskset, numactl,
 I_MPI_PIN_DOMAIN, etc.). This can be disabled in an input script
-with the <I>no_affinity</I> option to the <A HREF = "package.html">package intel</A> 
+with the <em>no_affinity</em> option to the <a class="reference internal" href="package.html"><em>package intel</em></a>
 command or by disabling the option at build time (by adding
 -DINTEL_OFFLOAD_NOAFFINITY to the CCFLAGS line of your Makefile).
 Disabling this option is not recommended, especially when running
-on a machine with hyperthreading disabled.
-</P>
-<P><B>Running with the USER-INTEL package from the command line:</B>
-</P>
-<P>The mpirun or mpiexec command sets the total number of MPI tasks used
+on a machine with hyperthreading disabled.</p>
+<p><strong>Running with the USER-INTEL package from the command line:</strong></p>
+<p>The mpirun or mpiexec command sets the total number of MPI tasks used
 by LAMMPS (one or multiple per compute node) and the number of MPI
 tasks used per node.  E.g. the mpirun command in MPICH does this via
-its -np and -ppn switches.  Ditto for OpenMPI via -np and -npernode.
-</P>
-<P>If you plan to compute (any portion of) pairwise interactions using
+its -np and -ppn switches.  Ditto for OpenMPI via -np and -npernode.</p>
+<p>If you plan to compute (any portion of) pairwise interactions using
 USER-INTEL pair styles on the CPU, or use USER-OMP styles on the CPU,
 you need to choose how many OpenMP threads per MPI task to use.  Note
 that the product of MPI tasks * OpenMP threads/task should not exceed
 the physical number of cores (on a node), otherwise performance will
-suffer.
-</P>
-<P>If LAMMPS was built with coprocessor support for the USER-INTEL
+suffer.</p>
+<p>If LAMMPS was built with coprocessor support for the USER-INTEL
 package, you also need to specify the number of coprocessor/node and
 the number of coprocessor threads per MPI task to use.  Note that
 coprocessor threads (which run on the coprocessor) are totally
 independent from OpenMP threads (which run on the CPU).  The default
 values for the settings that affect coprocessor threads are typically
-fine, as discussed below.
-</P>
-<P>Use the "-sf intel" <A HREF = "Section_start.html#start_7">command-line switch</A>,
-which will automatically append "intel" to styles that support it.  If
-a style does not support it, an "omp" suffix is tried next.  OpenMP
-threads per MPI task can be set via the "-pk intel Nphi omp Nt" or
-"-pk omp Nt" <A HREF = "Section_start.html#start_7">command-line switches</A>, which
-set Nt = # of OpenMP threads per MPI task to use.  The "-pk omp" form
-is only allowed if LAMMPS was also built with the USER-OMP package.
-</P>
-<P>Use the "-pk intel Nphi" <A HREF = "Section_start.html#start_7">command-line
-switch</A> to set Nphi = # of Xeon Phi(TM)
+fine, as discussed below.</p>
+<p>Use the &#8220;-sf intel&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>,
+which will automatically append &#8220;intel&#8221; to styles that support it.  If
+a style does not support it, an &#8220;omp&#8221; suffix is tried next.  OpenMP
+threads per MPI task can be set via the &#8220;-pk intel Nphi omp Nt&#8221; or
+&#8220;-pk omp Nt&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switches</span></a>, which
+set Nt = # of OpenMP threads per MPI task to use.  The &#8220;-pk omp&#8221; form
+is only allowed if LAMMPS was also built with the USER-OMP package.</p>
+<p>Use the &#8220;-pk intel Nphi&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> to set Nphi = # of Xeon Phi(TM)
 coprocessors/node, if LAMMPS was built with coprocessor support.  All
 the available coprocessor threads on each Phi will be divided among
-MPI tasks, unless the <I>tptask</I> option of the "-pk intel" <A HREF = "Section_start.html#start_7">command-line
-switch</A> is used to limit the coprocessor
-threads per MPI task.  See the <A HREF = "package.html">package intel</A> command
-for details.
-</P>
-<PRE>CPU-only without USER-OMP (but using Intel vectorization on CPU):
+MPI tasks, unless the <em>tptask</em> option of the &#8220;-pk intel&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> is used to limit the coprocessor
+threads per MPI task.  See the <a class="reference internal" href="package.html"><em>package intel</em></a> command
+for details.</p>
+<div class="highlight-python"><div class="highlight"><pre>CPU-only without USER-OMP (but using Intel vectorization on CPU):
 lmp_machine -sf intel -in in.script                 # 1 MPI task
-mpirun -np 32 lmp_machine -sf intel -in in.script   # 32 MPI tasks on as many nodes as needed (e.g. 2 16-core nodes) 
-</PRE>
-<PRE>CPU-only with USER-OMP (and Intel vectorization on CPU):
+mpirun -np 32 lmp_machine -sf intel -in in.script   # 32 MPI tasks on as many nodes as needed (e.g. 2 16-core nodes)
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>CPU-only with USER-OMP (and Intel vectorization on CPU):
 lmp_machine -sf intel -pk intel 16 0 -in in.script             # 1 MPI task on a 16-core node
 mpirun -np 4 lmp_machine -sf intel -pk omp 4 -in in.script     # 4 MPI tasks each with 4 threads on a single 16-core node
-mpirun -np 32 lmp_machine -sf intel -pk omp 4 -in in.script    # ditto on 8 16-core nodes 
-</PRE>
-<PRE>CPUs + Xeon Phi(TM) coprocessors with or without USER-OMP:
+mpirun -np 32 lmp_machine -sf intel -pk omp 4 -in in.script    # ditto on 8 16-core nodes
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>CPUs + Xeon Phi(TM) coprocessors with or without USER-OMP:
 lmp_machine -sf intel -pk intel 1 omp 16 -in in.script                       # 1 MPI task, 16 OpenMP threads on CPU, 1 coprocessor, all 240 coprocessor threads
 lmp_machine -sf intel -pk intel 1 omp 16 tptask 32 -in in.script             # 1 MPI task, 16 OpenMP threads on CPU, 1 coprocessor, only 32 coprocessor threads
 mpirun -np 4 lmp_machine -sf intel -pk intel 1 omp 4 -in in.script           # 4 MPI tasks, 4 OpenMP threads/task, 1 coprocessor, 60 coprocessor threads/task
 mpirun -np 32 -ppn 4 lmp_machine -sf intel -pk intel 1 omp 4 -in in.script   # ditto on 8 16-core nodes
-mpirun -np 8 lmp_machine -sf intel -pk intel 4 omp 2 -in in.script           # 8 MPI tasks, 2 OpenMP threads/task, 4 coprocessors, 120 coprocessor threads/task 
-</PRE>
-<P>Note that if the "-sf intel" switch is used, it also invokes two
-default commands: <A HREF = "package.html">package intel 1</A>, followed by <A HREF = "package.html">package
-omp 0</A>.  These both set the number of OpenMP threads per
+mpirun -np 8 lmp_machine -sf intel -pk intel 4 omp 2 -in in.script           # 8 MPI tasks, 2 OpenMP threads/task, 4 coprocessors, 120 coprocessor threads/task
+</pre></div>
+</div>
+<p>Note that if the &#8220;-sf intel&#8221; switch is used, it also invokes two
+default commands: <a class="reference internal" href="package.html"><em>package intel 1</em></a>, followed by <a class="reference internal" href="package.html"><em>package omp 0</em></a>.  These both set the number of OpenMP threads per
 MPI task via the OMP_NUM_THREADS environment variable.  The first
 command sets the number of Xeon Phi(TM) coprocessors/node to 1 (and
-the precision mode to "mixed", as one of its option defaults).  The
+the precision mode to &#8220;mixed&#8221;, as one of its option defaults).  The
 latter command is not invoked if LAMMPS was not built with the
 USER-OMP package.  The Nphi = 1 value for the first command is ignored
-if LAMMPS was not built with coprocessor support.
-</P>
-<P>Using the "-pk intel" or "-pk omp" switches explicitly allows for
+if LAMMPS was not built with coprocessor support.</p>
+<p>Using the &#8220;-pk intel&#8221; or &#8220;-pk omp&#8221; switches explicitly allows for
 direct setting of the number of OpenMP threads per MPI task, and
 additional options for either of the USER-INTEL or USER-OMP packages.
-In particular, the "-pk intel" switch sets the number of
+In particular, the &#8220;-pk intel&#8221; switch sets the number of
 coprocessors/node and can limit the number of coprocessor threads per
 MPI task.  The syntax for these two switches is the same as the
-<A HREF = "package.html">package omp</A> and <A HREF = "package.html">package intel</A> commands.
-See the <A HREF = "package.html">package</A> command doc page for details, including
+<a class="reference internal" href="package.html"><em>package omp</em></a> and <a class="reference internal" href="package.html"><em>package intel</em></a> commands.
+See the <a class="reference internal" href="package.html"><em>package</em></a> command doc page for details, including
 the default values used for all its options if these switches are not
 specified, and how to set the number of OpenMP threads via the
-OMP_NUM_THREADS environment variable if desired.
-</P>
-<P><B>Or run with the USER-INTEL package by editing an input script:</B>
-</P>
-<P>The discussion above for the mpirun/mpiexec command, MPI tasks/node,
+OMP_NUM_THREADS environment variable if desired.</p>
+<p><strong>Or run with the USER-INTEL package by editing an input script:</strong></p>
+<p>The discussion above for the mpirun/mpiexec command, MPI tasks/node,
 OpenMP threads per MPI task, and coprocessor threads per MPI task is
-the same.
-</P>
-<P>Use the <A HREF = "suffix.html">suffix intel</A> command, or you can explicitly add an
-"intel" suffix to individual styles in your input script, e.g.
-</P>
-<PRE>pair_style lj/cut/intel 2.5 
-</PRE>
-<P>You must also use the <A HREF = "package.html">package intel</A> command, unless the
-"-sf intel" or "-pk intel" <A HREF = "Section_start.html#start_7">command-line
-switches</A> were used.  It specifies how many
+the same.</p>
+<p>Use the <a class="reference internal" href="suffix.html"><em>suffix intel</em></a> command, or you can explicitly add an
+&#8220;intel&#8221; suffix to individual styles in your input script, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/intel 2.5
+</pre></div>
+</div>
+<p>You must also use the <a class="reference internal" href="package.html"><em>package intel</em></a> command, unless the
+&#8220;-sf intel&#8221; or &#8220;-pk intel&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switches</span></a> were used.  It specifies how many
 coprocessors/node to use, as well as other OpenMP threading and
 coprocessor options.  Its doc page explains how to set the number of
-OpenMP threads via an environment variable if desired.
-</P>
-<P>If LAMMPS was also built with the USER-OMP package, you must also use
-the <A HREF = "package.html">package omp</A> command to enable that package, unless
-the "-sf intel" or "-pk omp" <A HREF = "Section_start.html#start_7">command-line
-switches</A> were used.  It specifies how many
+OpenMP threads via an environment variable if desired.</p>
+<p>If LAMMPS was also built with the USER-OMP package, you must also use
+the <a class="reference internal" href="package.html"><em>package omp</em></a> command to enable that package, unless
+the &#8220;-sf intel&#8221; or &#8220;-pk omp&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switches</span></a> were used.  It specifies how many
 OpenMP threads per MPI task to use, as well as other options.  Its doc
 page explains how to set the number of OpenMP threads via an
-environment variable if desired.
-</P>
-<P><B>Speed-ups to expect:</B>
-</P>
-<P>If LAMMPS was not built with coprocessor support when including the
+environment variable if desired.</p>
+<p><strong>Speed-ups to expect:</strong></p>
+<p>If LAMMPS was not built with coprocessor support when including the
 USER-INTEL package, then acclerated styles will run on the CPU using
 vectorization optimizations and the specified precision.  This may
 give a substantial speed-up for a pair style, particularly if mixed or
-single precision is used.
-</P>
-<P>If LAMMPS was built with coproccesor support, the pair styles will run
+single precision is used.</p>
+<p>If LAMMPS was built with coproccesor support, the pair styles will run
 on one or more Intel(R) Xeon Phi(TM) coprocessors (per node).  The
 performance of a Xeon Phi versus a multi-core CPU is a function of
 your hardware, which pair style is used, the number of
 atoms/coprocessor, and the precision used on the coprocessor (double,
-single, mixed).
-</P>
-<P>See the <A HREF = "http://lammps.sandia.gov/bench.html">Benchmark page</A> of the
+single, mixed).</p>
+<p>See the <a class="reference external" href="http://lammps.sandia.gov/bench.html">Benchmark page</a> of the
 LAMMPS web site for performance of the USER-INTEL package on different
-hardware.
-</P>
-<P><B>Guidelines for best performance on an Intel(R) Xeon Phi(TM)
-coprocessor:</B>
-</P>
-<UL><LI>The default for the <A HREF = "package.html">package intel</A> command is to have
+hardware.</p>
+<p><strong>Guidelines for best performance on an Intel(R) Xeon Phi(TM)
+coprocessor:</strong></p>
+<ul class="simple">
+<li>The default for the <a class="reference internal" href="package.html"><em>package intel</em></a> command is to have
 all the MPI tasks on a given compute node use a single Xeon Phi(TM)
 coprocessor.  In general, running with a large number of MPI tasks on
 each node will perform best with offload.  Each MPI task will
@@ -290,63 +364,121 @@ with 60 cores available for offload and 4 hardware threads per core
 each MPI task to use a subset of 10 threads on the coprocessor.  Fine
 tuning of the number of threads to use per MPI task or the number of
 threads to use per core can be accomplished with keyword settings of
-the <A HREF = "package.html">package intel</A> command. 
-
-<LI>If desired, only a fraction of the pair style computation can be
+the <a class="reference internal" href="package.html"><em>package intel</em></a> command.</li>
+<li>If desired, only a fraction of the pair style computation can be
 offloaded to the coprocessors.  This is accomplished by using the
-<I>balance</I> keyword in the <A HREF = "package.html">package intel</A> command.  A
+<em>balance</em> keyword in the <a class="reference internal" href="package.html"><em>package intel</em></a> command.  A
 balance of 0 runs all calculations on the CPU.  A balance of 1 runs
 all calculations on the coprocessor.  A balance of 0.5 runs half of
 the calculations on the coprocessor.  Setting the balance to -1 (the
 default) will enable dynamic load balancing that continously adjusts
 the fraction of offloaded work throughout the simulation.  This option
 typically produces results within 5 to 10 percent of the optimal fixed
-balance. 
-
-<LI>When using offload with CPU hyperthreading disabled, it may help
+balance.</li>
+<li>When using offload with CPU hyperthreading disabled, it may help
 performance to use fewer MPI tasks and OpenMP threads than available
 cores.  This is due to the fact that additional threads are generated
-internally to handle the asynchronous offload tasks. 
-
-<LI>If running short benchmark runs with dynamic load balancing, adding a
+internally to handle the asynchronous offload tasks.</li>
+<li>If running short benchmark runs with dynamic load balancing, adding a
 short warm-up run (10-20 steps) will allow the load-balancer to find a
-near-optimal setting that will carry over to additional runs. 
-
-<LI>If pair computations are being offloaded to an Intel(R) Xeon Phi(TM)
+near-optimal setting that will carry over to additional runs.</li>
+<li>If pair computations are being offloaded to an Intel(R) Xeon Phi(TM)
 coprocessor, a diagnostic line is printed to the screen (not to the
 log file), during the setup phase of a run, indicating that offload
 mode is being used and indicating the number of coprocessor threads
 per MPI task.  Additionally, an offload timing summary is printed at
-the end of each run.  When offloading, the frequency for <A HREF = "atom_modify.html">atom
-sorting</A> is changed to 1 so that the per-atom data is
-effectively sorted at every rebuild of the neighbor lists. 
-
-<LI>For simulations with long-range electrostatics or bond, angle,
+the end of each run.  When offloading, the frequency for <a class="reference internal" href="atom_modify.html"><em>atom sorting</em></a> is changed to 1 so that the per-atom data is
+effectively sorted at every rebuild of the neighbor lists.</li>
+<li>For simulations with long-range electrostatics or bond, angle,
 dihedral, improper calculations, computation and data transfer to the
 coprocessor will run concurrently with computations and MPI
 communications for these calculations on the host CPU.  The USER-INTEL
 package has two modes for deciding which atoms will be handled by the
-coprocessor.  This choice is controlled with the <I>ghost</I> keyword of
-the <A HREF = "package.html">package intel</A> command.  When set to 0, ghost atoms
+coprocessor.  This choice is controlled with the <em>ghost</em> keyword of
+the <a class="reference internal" href="package.html"><em>package intel</em></a> command.  When set to 0, ghost atoms
 (atoms at the borders between MPI tasks) are not offloaded to the
 card.  This allows for overlap of MPI communication of forces with
-computation on the coprocessor when the <A HREF = "newton.html">newton</A> setting
-is "on".  The default is dependent on the style being used, however,
+computation on the coprocessor when the <a class="reference internal" href="newton.html"><em>newton</em></a> setting
+is &#8220;on&#8221;.  The default is dependent on the style being used, however,
 better performance may be achieved by setting this option
-explictly. 
-</UL>
-<P><B>Restrictions:</B>
-</P>
-<P>When offloading to a coprocessor, <A HREF = "pair_hybrid.html">hybrid</A> styles
+explictly.</li>
+</ul>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>When offloading to a coprocessor, <a class="reference internal" href="pair_hybrid.html"><em>hybrid</em></a> styles
 that require skip lists for neighbor builds cannot be offloaded.
-Using <A HREF = "pair_hybrid.html">hybrid/overlay</A> is allowed.  Only one intel
+Using <a class="reference internal" href="pair_hybrid.html"><em>hybrid/overlay</em></a> is allowed.  Only one intel
 accelerated style may be used with hybrid styles.
-<A HREF = "special_bonds.html">Special_bonds</A> exclusion lists are not currently
+<a class="reference internal" href="special_bonds.html"><em>Special_bonds</em></a> exclusion lists are not currently
 supported with offload, however, the same effect can often be
 accomplished by setting cutoffs for excluded atom types to 0.  None of
 the pair styles in the USER-INTEL package currently support the
-"inner", "middle", "outer" options for rRESPA integration via the
-<A HREF = "run_style.html">run_style respa</A> command; only the "pair" option is
-supported.
-</P>
-</HTML>
+&#8220;inner&#8221;, &#8220;middle&#8221;, &#8220;outer&#8221; options for rRESPA integration via the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command; only the &#8220;pair&#8221; option is
+supported.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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diff --git a/doc/accelerate_kokkos.html b/doc/accelerate_kokkos.html
index 885a84b27b..274fa79d74 100644
--- a/doc/accelerate_kokkos.html
+++ b/doc/accelerate_kokkos.html
@@ -1,446 +1,502 @@
-<HTML>
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-<A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<P><A HREF = "Section_accelerate.html">Return to Section accelerate overview</A>
-</P>
-<H4>5.3.4 KOKKOS package 
-</H4>
-<P>The KOKKOS package was developed primaritly by Christian Trott
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+  <ul class="wy-breadcrumbs">
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+      
+    <li>5.KOKKOS package</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <p><a class="reference internal" href="Section_accelerate.html"><em>Return to Section accelerate overview</em></a></p>
+<div class="section" id="kokkos-package">
+<h1>5.KOKKOS package<a class="headerlink" href="#kokkos-package" title="Permalink to this headline">¶</a></h1>
+<p>The KOKKOS package was developed primaritly by Christian Trott
 (Sandia) with contributions of various styles by others, including
 Sikandar Mashayak (UIUC), Stan Moore (Sandia), and Ray Shan (Sandia).
 The underlying Kokkos library was written
 primarily by Carter Edwards, Christian Trott, and Dan Sunderland (all
-Sandia).
-</P>
-<P>The KOKKOS package contains versions of pair, fix, and atom styles
+Sandia).</p>
+<p>The KOKKOS package contains versions of pair, fix, and atom styles
 that use data structures and macros provided by the Kokkos library,
-which is included with LAMMPS in lib/kokkos.
-</P>
-<P>The Kokkos library is part of
-<A HREF = "http://trilinos.sandia.gov/packages/kokkos">Trilinos</A> and can also
-be downloaded from <A HREF = "https://github.com/kokkos/kokkos">Github</A>. Kokkos is a
+which is included with LAMMPS in lib/kokkos.</p>
+<p>The Kokkos library is part of
+<a class="reference external" href="http://trilinos.sandia.gov/packages/kokkos">Trilinos</a> and can also
+be downloaded from <a class="reference external" href="https://github.com/kokkos/kokkos">Github</a>. Kokkos is a
 templated C++ library that provides two key abstractions for an
 application like LAMMPS.  First, it allows a single implementation of
 an application kernel (e.g. a pair style) to run efficiently on
 different kinds of hardware, such as a GPU, Intel Phi, or many-core
-chip.
-</P>
-<P>The Kokkos library also provides data abstractions to adjust (at
+chip.</p>
+<p>The Kokkos library also provides data abstractions to adjust (at
 compile time) the memory layout of basic data structures like 2d and
 3d arrays and allow the transparent utilization of special hardware
 load and store operations.  Such data structures are used in LAMMPS to
 store atom coordinates or forces or neighbor lists.  The layout is
 chosen to optimize performance on different platforms.  Again this
 functionality is hidden from the developer, and does not affect how
-the kernel is coded.
-</P>
-<P>These abstractions are set at build time, when LAMMPS is compiled with
-the KOKKOS package installed.  This is done by selecting a "host" and
-"device" to build for, compatible with the compute nodes in your
-machine (one on a desktop machine or 1000s on a supercomputer).
-</P>
-<P>All Kokkos operations occur within the context of an individual MPI
+the kernel is coded.</p>
+<p>These abstractions are set at build time, when LAMMPS is compiled with
+the KOKKOS package installed.  This is done by selecting a &#8220;host&#8221; and
+&#8220;device&#8221; to build for, compatible with the compute nodes in your
+machine (one on a desktop machine or 1000s on a supercomputer).</p>
+<p>All Kokkos operations occur within the context of an individual MPI
 task running on a single node of the machine.  The total number of MPI
 tasks used by LAMMPS (one or multiple per compute node) is set in the
 usual manner via the mpirun or mpiexec commands, and is independent of
-Kokkos.
-</P>
-<P>Kokkos provides support for two different modes of execution per MPI
+Kokkos.</p>
+<p>Kokkos provides support for two different modes of execution per MPI
 task.  This means that computational tasks (pairwise interactions,
 neighbor list builds, time integration, etc) can be parallelized for
 one or the other of the two modes.  The first mode is called the
-"host" and is one or more threads running on one or more physical CPUs
+&#8220;host&#8221; and is one or more threads running on one or more physical CPUs
 (within the node).  Currently, both multi-core CPUs and an Intel Phi
 processor (running in native mode, not offload mode like the
 USER-INTEL package) are supported.  The second mode is called the
-"device" and is an accelerator chip of some kind.  Currently only an
+&#8220;device&#8221; and is an accelerator chip of some kind.  Currently only an
 NVIDIA GPU is supported via Cuda.  If your compute node does not have
 a GPU, then there is only one mode of execution, i.e. the host and
-device are the same.
-</P>
-<P>When using the KOKKOS package, you must choose at build time whether
+device are the same.</p>
+<p>When using the KOKKOS package, you must choose at build time whether
 you are building for OpenMP, GPU, or for using the Xeon Phi in native
-mode.
-</P>
-<P>Here is a quick overview of how to use the KOKKOS package:
-</P>
-<UL><LI>specify variables and settings in your Makefile.machine that enable OpenMP, GPU, or Phi support
-<LI>include the KOKKOS package and build LAMMPS
-<LI>enable the KOKKOS package and its hardware options via the "-k on" command-line switch use KOKKOS styles in your input script 
-</UL>
-<P>The latter two steps can be done using the "-k on", "-pk kokkos" and
-"-sf kk" <A HREF = "Section_start.html#start_7">command-line switches</A>
-respectively.  Or the effect of the "-pk" or "-sf" switches can be
-duplicated by adding the <A HREF = "package.html">package kokkos</A> or <A HREF = "suffix.html">suffix
-kk</A> commands respectively to your input script.
-</P>
-<P><B>Required hardware/software:</B>
-</P>
-<P>The KOKKOS package can be used to build and run LAMMPS on the
-following kinds of hardware:
-</P>
-<UL><LI>CPU-only: one MPI task per CPU core (MPI-only, but using KOKKOS styles) 
-<LI>CPU-only: one or a few MPI tasks per node with additional threading via OpenMP
-<LI>Phi: on one or more Intel Phi coprocessors (per node)
-<LI>GPU: on the GPUs of a node with additional OpenMP threading on the CPUs 
-</UL>
-<P>Kokkos support within LAMMPS must be built with a C++11 compatible
-compiler.  For example, gcc 4.7.2 or later.
-</P>
-<P>Note that Intel Xeon Phi coprocessors are supported in "native" mode,
-not "offload" mode like the USER-INTEL package supports.
-</P>
-<P>Only NVIDIA GPUs are currently supported.
-</P>
-<P>IMPORTANT NOTE: For good performance of the KOKKOS package on GPUs,
+mode.</p>
+<p>Here is a quick overview of how to use the KOKKOS package:</p>
+<ul class="simple">
+<li>specify variables and settings in your Makefile.machine that enable OpenMP, GPU, or Phi support</li>
+<li>include the KOKKOS package and build LAMMPS</li>
+<li>enable the KOKKOS package and its hardware options via the &#8220;-k on&#8221; command-line switch use KOKKOS styles in your input script</li>
+</ul>
+<p>The latter two steps can be done using the &#8220;-k on&#8221;, &#8220;-pk kokkos&#8221; and
+&#8220;-sf kk&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switches</span></a>
+respectively.  Or the effect of the &#8220;-pk&#8221; or &#8220;-sf&#8221; switches can be
+duplicated by adding the <a class="reference internal" href="package.html"><em>package kokkos</em></a> or <a class="reference internal" href="suffix.html"><em>suffix kk</em></a> commands respectively to your input script.</p>
+<p><strong>Required hardware/software:</strong></p>
+<p>The KOKKOS package can be used to build and run LAMMPS on the
+following kinds of hardware:</p>
+<ul class="simple">
+<li>CPU-only: one MPI task per CPU core (MPI-only, but using KOKKOS styles)</li>
+<li>CPU-only: one or a few MPI tasks per node with additional threading via OpenMP</li>
+<li>Phi: on one or more Intel Phi coprocessors (per node)</li>
+<li>GPU: on the GPUs of a node with additional OpenMP threading on the CPUs</li>
+</ul>
+<p>Kokkos support within LAMMPS must be built with a C++11 compatible
+compiler.  For example, gcc 4.7.2 or later.</p>
+<p>Note that Intel Xeon Phi coprocessors are supported in &#8220;native&#8221; mode,
+not &#8220;offload&#8221; mode like the USER-INTEL package supports.</p>
+<p>Only NVIDIA GPUs are currently supported.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">For good performance of the KOKKOS package on GPUs,
 you must have Kepler generation GPUs (or later).  The Kokkos library
 exploits texture cache options not supported by Telsa generation GPUs
-(or older).
-</P>
-<P>To build the KOKKOS package for GPUs, NVIDIA Cuda software must be
+(or older).</p>
+</div>
+<p>To build the KOKKOS package for GPUs, NVIDIA Cuda software must be
 installed on your system.  See the discussion above for the USER-CUDA
-and GPU packages for details of how to check and do this.
-</P>
-<P><B>Building LAMMPS with the KOKKOS package:</B>
-</P>
-<P>You must choose at build time whether to build for OpenMP, Cuda, or
-Phi.
-</P>
-<P>You can do any of these in one line, using the src/Make.py script,
-described in <A HREF = "Section_start.html#start_4">Section 2.4</A> of the manual.
-Type "Make.py -h" for help.  If run from the src directory, these
+and GPU packages for details of how to check and do this.</p>
+<p><strong>Building LAMMPS with the KOKKOS package:</strong></p>
+<p>You must choose at build time whether to build for OpenMP, Cuda, or
+Phi.</p>
+<p>You can do any of these in one line, using the src/Make.py script,
+described in <a class="reference internal" href="Section_start.html#start-4"><span>Section 2.4</span></a> of the manual.
+Type &#8220;Make.py -h&#8221; for help.  If run from the src directory, these
 commands will create src/lmp_kokkos_omp, lmp_kokkos_cuda, and
 lmp_kokkos_phi.  Note that the OMP and PHI options use
 src/MAKE/Makefile.mpi as the starting Makefile.machine.  The CUDA
-option uses src/MAKE/OPTIONS/Makefile.kokkos_cuda.
-</P>
-<PRE>Make.py -p kokkos -kokkos omp -o kokkos_omp -a file mpi 
+option uses src/MAKE/OPTIONS/Makefile.kokkos_cuda.</p>
+<div class="highlight-python"><div class="highlight"><pre>Make.py -p kokkos -kokkos omp -o kokkos_omp -a file mpi
 Make.py -p kokkos -kokkos cuda arch=31 -o kokkos_cuda -a file kokkos_cuda
-Make.py -p kokkos -kokkos phi -o kokkos_phi -a file mpi 
-</PRE>
-<P>Or you can follow these steps:
-</P>
-<P>CPU-only (run all-MPI or with OpenMP threading):
-</P>
-<PRE>cd lammps/src
+Make.py -p kokkos -kokkos phi -o kokkos_phi -a file mpi
+</pre></div>
+</div>
+<p>Or you can follow these steps:</p>
+<p>CPU-only (run all-MPI or with OpenMP threading):</p>
+<div class="highlight-python"><div class="highlight"><pre>cd lammps/src
 make yes-kokkos
-make g++ KOKKOS_DEVICES=OpenMP 
-</PRE>
-<P>Intel Xeon Phi:
-</P>
-<PRE>cd lammps/src
+make g++ KOKKOS_DEVICES=OpenMP
+</pre></div>
+</div>
+<p>Intel Xeon Phi:</p>
+<div class="highlight-python"><div class="highlight"><pre>cd lammps/src
 make yes-kokkos
-make g++ KOKKOS_DEVICES=OpenMP KOKKOS_ARCH=KNC 
-</PRE>
-<P>CPUs and GPUs:
-</P>
-<PRE>cd lammps/src
+make g++ KOKKOS_DEVICES=OpenMP KOKKOS_ARCH=KNC
+</pre></div>
+</div>
+<p>CPUs and GPUs:</p>
+<div class="highlight-python"><div class="highlight"><pre>cd lammps/src
 make yes-kokkos
-make cuda KOKKOS_DEVICES=Cuda 
-</PRE>
-<P>These examples set the KOKKOS-specific OMP, MIC, CUDA variables on the
+make cuda KOKKOS_DEVICES=Cuda
+</pre></div>
+</div>
+<p>These examples set the KOKKOS-specific OMP, MIC, CUDA variables on the
 make command line which requires a GNU-compatible make command.  Try
-"gmake" if your system's standard make complains.  
-</P>
-<P>IMPORTANT NOTE: If you build using make line variables and re-build
-LAMMPS twice with different KOKKOS options and the *same* target,
-e.g. g++ in the first two examples above, then you *must* perform a
-"make clean-all" or "make clean-machine" before each build.  This is
+&#8220;gmake&#8221; if your system&#8217;s standard make complains.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you build using make line variables and re-build
+LAMMPS twice with different KOKKOS options and the <em>same</em> target,
+e.g. g++ in the first two examples above, then you <em>must</em> perform a
+&#8220;make clean-all&#8221; or &#8220;make clean-machine&#8221; before each build.  This is
 to force all the KOKKOS-dependent files to be re-compiled with the new
-options.
-</P>
-<P>You can also hardwire these make variables in the specified machine
+options.</p>
+</div>
+<p>You can also hardwire these make variables in the specified machine
 makefile, e.g. src/MAKE/Makefile.g++ in the first two examples above,
-with a line like:
-</P>
-<PRE>KOKKOS_ARCH = KNC 
-</PRE>
-<P>Note that if you build LAMMPS multiple times in this manner, using
+with a line like:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">KOKKOS_ARCH</span> <span class="o">=</span> <span class="n">KNC</span>
+</pre></div>
+</div>
+<p>Note that if you build LAMMPS multiple times in this manner, using
 different KOKKOS options (defined in different machine makefiles), you
-do not have to worry about doing a "clean" in between.  This is
-because the targets will be different.
-</P>
-<P>IMPORTANT NOTE: The 3rd example above for a GPU, uses a different
+do not have to worry about doing a &#8220;clean&#8221; in between.  This is
+because the targets will be different.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The 3rd example above for a GPU, uses a different
 machine makefile, in this case src/MAKE/Makefile.cuda, which is
 included in the LAMMPS distribution.  To build the KOKKOS package for
-a GPU, this makefile must use the NVIDA "nvcc" compiler.  And it must
+a GPU, this makefile must use the NVIDA &#8220;nvcc&#8221; compiler.  And it must
 have a KOKKOS_ARCH setting that is appropriate for your NVIDIA
 hardware and installed software.  Typical values for KOKKOS_ARCH are given
 below, as well
 as other settings that must be included in the machine makefile, if
-you create your own.
-</P>
-<P>IMPORTANT NOTE: Currently, there are no precision options with the
+you create your own.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Currently, there are no precision options with the
 KOKKOS package.  All compilation and computation is performed in
-double precision.
-</P>
-<P>There are other allowed options when building with the KOKKOS package.
+double precision.</p>
+</div>
+<p>There are other allowed options when building with the KOKKOS package.
 As above, they can be set either as variables on the make command line
 or in Makefile.machine.  This is the full list of options, including
 those discussed above, Each takes a value shown below.  The
 default value is listed, which is set in the
-lib/kokkos/Makefile.kokkos file.
-</P>
-<P>#Default settings specific options
-#Options: force_uvm,use_ldg,rdc
-</P>
-<UL><LI>KOKKOS_DEVICES, values = <I>OpenMP</I>, <I>Serial</I>, <I>Pthreads</I>, <I>Cuda</I>, default = <I>OpenMP</I>
-<LI>KOKKOS_ARCH, values = <I>KNC</I>, <I>SNB</I>, <I>HSW</I>, <I>Kepler</I>, <I>Kepler30</I>, <I>Kepler32</I>, <I>Kepler35</I>, <I>Kepler37</I>, <I>Maxwell</I>, <I>Maxwell50</I>, <I>Maxwell52</I>, <I>Maxwell53</I>, <I>ARMv8</I>, <I>BGQ</I>, <I>Power7</I>, <I>Power8</I>, default = <I>none</I>
-<LI>KOKKOS_DEBUG, values = <I>yes</I>, <I>no</I>, default = <I>no</I>
-<LI>KOKKOS_USE_TPLS, values = <I>hwloc</I>, <I>librt</I>, default = <I>none</I>
-<LI>KOKKOS_CUDA_OPTIONS, values = <I>force_uvm</I>, <I>use_ldg</I>, <I>rdc</I> 
-</UL>
-<P>KOKKOS_DEVICE sets the parallelization method used for Kokkos code
+lib/kokkos/Makefile.kokkos file.</p>
+<p>#Default settings specific options
+#Options: force_uvm,use_ldg,rdc</p>
+<ul class="simple">
+<li>KOKKOS_DEVICES, values = <em>OpenMP</em>, <em>Serial</em>, <em>Pthreads</em>, <em>Cuda</em>, default = <em>OpenMP</em></li>
+<li>KOKKOS_ARCH, values = <em>KNC</em>, <em>SNB</em>, <em>HSW</em>, <em>Kepler</em>, <em>Kepler30</em>, <em>Kepler32</em>, <em>Kepler35</em>, <em>Kepler37</em>, <em>Maxwell</em>, <em>Maxwell50</em>, <em>Maxwell52</em>, <em>Maxwell53</em>, <em>ARMv8</em>, <em>BGQ</em>, <em>Power7</em>, <em>Power8</em>, default = <em>none</em></li>
+<li>KOKKOS_DEBUG, values = <em>yes</em>, <em>no</em>, default = <em>no</em></li>
+<li>KOKKOS_USE_TPLS, values = <em>hwloc</em>, <em>librt</em>, default = <em>none</em></li>
+<li>KOKKOS_CUDA_OPTIONS, values = <em>force_uvm</em>, <em>use_ldg</em>, <em>rdc</em></li>
+</ul>
+<p>KOKKOS_DEVICE sets the parallelization method used for Kokkos code
 (within LAMMPS).  KOKKOS_DEVICES=OpenMP means that OpenMP will be
 used.  KOKKOS_DEVICES=Pthreads means that pthreads will be used.
-KOKKOS_DEVICES=Cuda means an NVIDIA GPU running CUDA will be used.
-</P>
-<P>If KOKKOS_DEVICES=Cuda, then the lo-level Makefile in the src/MAKE
-directory must use "nvcc" as its compiler, via its CC setting.  For
+KOKKOS_DEVICES=Cuda means an NVIDIA GPU running CUDA will be used.</p>
+<p>If KOKKOS_DEVICES=Cuda, then the lo-level Makefile in the src/MAKE
+directory must use &#8220;nvcc&#8221; as its compiler, via its CC setting.  For
 best performance its CCFLAGS setting should use -O3 and have a
 KOKKOS_ARCH setting that matches the compute capability of your NVIDIA
 hardware and software installation, e.g. KOKKOS_ARCH=Kepler30.  Note
 the minimal required compute capability is 2.0, but this will give
 signicantly reduced performance compared to Kepler generation GPUs
-with compute capability 3.x.  For the LINK setting, "nvcc" should not
+with compute capability 3.x.  For the LINK setting, &#8220;nvcc&#8221; should not
 be used; instead use g++ or another compiler suitable for linking C++
 applications.  Often you will want to use your MPI compiler wrapper
 for this setting (i.e. mpicxx).  Finally, the lo-level Makefile must
-also have a "Compilation rule" for creating *.o files from *.cu files.
+also have a &#8220;Compilation rule&#8221; for creating <a href="#id1"><span class="problematic" id="id2">*</span></a>.o files from <a href="#id3"><span class="problematic" id="id4">*</span></a>.cu files.
 See src/Makefile.cuda for an example of a lo-level Makefile with all
-of these settings.
-</P>
-<P>KOKKOS_USE_TPLS=hwloc binds threads to hardware cores, so they do not
+of these settings.</p>
+<p>KOKKOS_USE_TPLS=hwloc binds threads to hardware cores, so they do not
 migrate during a simulation.  KOKKOS_USE_TPLS=hwloc should always be
 used if running with KOKKOS_DEVICES=Pthreads for pthreads.  It is not
 necessary for KOKKOS_DEVICES=OpenMP for OpenMP, because OpenMP
 provides alternative methods via environment variables for binding
 threads to hardware cores.  More info on binding threads to cores is
-given in <A HREF = "Section_accelerate.html#acc_8">this section</A>.
-</P>
-<P>KOKKOS_ARCH=KNC enables compiler switches needed when compling for an
-Intel Phi processor.
-</P>
-<P>KOKKOS_USE_TPLS=librt enables use of a more accurate timer mechanism
+given in <span class="xref std std-ref">this section</span>.</p>
+<p>KOKKOS_ARCH=KNC enables compiler switches needed when compling for an
+Intel Phi processor.</p>
+<p>KOKKOS_USE_TPLS=librt enables use of a more accurate timer mechanism
 on most Unix platforms.  This library is not available on all
-platforms.
-</P>
-<P>KOKKOS_DEBUG is only useful when developing a Kokkos-enabled style
+platforms.</p>
+<p>KOKKOS_DEBUG is only useful when developing a Kokkos-enabled style
 within LAMMPS.  KOKKOS_DEBUG=yes enables printing of run-time
 debugging information that can be useful.  It also enables runtime
-bounds checking on Kokkos data structures.
-</P>
-<P>KOKKOS_CUDA_OPTIONS are additional options for CUDA.
-</P>
-<P>For more information on Kokkos see the Kokkos programmers' guide here:
-/lib/kokkos/doc/Kokkos_PG.pdf.
-</P>
-<P><B>Run with the KOKKOS package from the command line:</B>
-</P>
-<P>The mpirun or mpiexec command sets the total number of MPI tasks used
+bounds checking on Kokkos data structures.</p>
+<p>KOKKOS_CUDA_OPTIONS are additional options for CUDA.</p>
+<p>For more information on Kokkos see the Kokkos programmers&#8217; guide here:
+/lib/kokkos/doc/Kokkos_PG.pdf.</p>
+<p><strong>Run with the KOKKOS package from the command line:</strong></p>
+<p>The mpirun or mpiexec command sets the total number of MPI tasks used
 by LAMMPS (one or multiple per compute node) and the number of MPI
 tasks used per node.  E.g. the mpirun command in MPICH does this via
-its -np and -ppn switches.  Ditto for OpenMPI via -np and -npernode.
-</P>
-<P>When using KOKKOS built with host=OMP, you need to choose how many
-OpenMP threads per MPI task will be used (via the "-k" command-line
+its -np and -ppn switches.  Ditto for OpenMPI via -np and -npernode.</p>
+<p>When using KOKKOS built with host=OMP, you need to choose how many
+OpenMP threads per MPI task will be used (via the &#8220;-k&#8221; command-line
 switch discussed below).  Note that the product of MPI tasks * OpenMP
 threads/task should not exceed the physical number of cores (on a
-node), otherwise performance will suffer.
-</P>
-<P>When using the KOKKOS package built with device=CUDA, you must use
-exactly one MPI task per physical GPU.
-</P>
-<P>When using the KOKKOS package built with host=MIC for Intel Xeon Phi
+node), otherwise performance will suffer.</p>
+<p>When using the KOKKOS package built with device=CUDA, you must use
+exactly one MPI task per physical GPU.</p>
+<p>When using the KOKKOS package built with host=MIC for Intel Xeon Phi
 coprocessor support you need to insure there are one or more MPI tasks
 per coprocessor, and choose the number of coprocessor threads to use
-per MPI task (via the "-k" command-line switch discussed below).  The
+per MPI task (via the &#8220;-k&#8221; command-line switch discussed below).  The
 product of MPI tasks * coprocessor threads/task should not exceed the
 maximum number of threads the coproprocessor is designed to run,
 otherwise performance will suffer.  This value is 240 for current
 generation Xeon Phi(TM) chips, which is 60 physical cores * 4
 threads/core.  Note that with the KOKKOS package you do not need to
 specify how many Phi coprocessors there are per node; each
-coprocessors is simply treated as running some number of MPI tasks.
-</P>
-<P>You must use the "-k on" <A HREF = "Section_start.html#start_7">command-line
-switch</A> to enable the KOKKOS package.  It
+coprocessors is simply treated as running some number of MPI tasks.</p>
+<p>You must use the &#8220;-k on&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> to enable the KOKKOS package.  It
 takes additional arguments for hardware settings appropriate to your
-system.  Those arguments are <A HREF = "Section_start.html#start_7">documented
-here</A>.  The two most commonly used
-options are:
-</P>
-<PRE>-k on t Nt g Ng 
-</PRE>
-<P>The "t Nt" option applies to host=OMP (even if device=CUDA) and
+system.  Those arguments are <a class="reference internal" href="Section_start.html#start-7"><span>documented here</span></a>.  The two most commonly used
+options are:</p>
+<div class="highlight-python"><div class="highlight"><pre>-k on t Nt g Ng
+</pre></div>
+</div>
+<p>The &#8220;t Nt&#8221; option applies to host=OMP (even if device=CUDA) and
 host=MIC.  For host=OMP, it specifies how many OpenMP threads per MPI
 task to use with a node.  For host=MIC, it specifies how many Xeon Phi
 threads per MPI task to use within a node.  The default is Nt = 1.
 Note that for host=OMP this is effectively MPI-only mode which may be
 fine.  But for host=MIC you will typically end up using far less than
-all the 240 available threads, which could give very poor performance.
-</P>
-<P>The "g Ng" option applies to device=CUDA.  It specifies how many GPUs
+all the 240 available threads, which could give very poor performance.</p>
+<p>The &#8220;g Ng&#8221; option applies to device=CUDA.  It specifies how many GPUs
 per compute node to use.  The default is 1, so this only needs to be
-specified is you have 2 or more GPUs per compute node.
-</P>
-<P>The "-k on" switch also issues a "package kokkos" command (with no
+specified is you have 2 or more GPUs per compute node.</p>
+<p>The &#8220;-k on&#8221; switch also issues a &#8220;package kokkos&#8221; command (with no
 additional arguments) which sets various KOKKOS options to default
-values, as discussed on the <A HREF = "package.html">package</A> command doc page.
-</P>
-<P>Use the "-sf kk" <A HREF = "Section_start.html#start_7">command-line switch</A>,
-which will automatically append "kk" to styles that support it.  Use
-the "-pk kokkos" <A HREF = "Section_start.html#start_7">command-line switch</A> if
-you wish to change any of the default <A HREF = "package.html">package kokkos</A>
-optionns set by the "-k on" <A HREF = "Section_start.html#start_7">command-line
-switch</A>.
-</P>
-<PRE>host=OMP, dual hex-core nodes (12 threads/node):
+values, as discussed on the <a class="reference internal" href="package.html"><em>package</em></a> command doc page.</p>
+<p>Use the &#8220;-sf kk&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>,
+which will automatically append &#8220;kk&#8221; to styles that support it.  Use
+the &#8220;-pk kokkos&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> if
+you wish to change any of the default <a class="reference internal" href="package.html"><em>package kokkos</em></a>
+optionns set by the &#8220;-k on&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.</p>
+<div class="highlight-python"><div class="highlight"><pre>host=OMP, dual hex-core nodes (12 threads/node):
 mpirun -np 12 lmp_g++ -in in.lj                           # MPI-only mode with no Kokkos
 mpirun -np 12 lmp_g++ -k on -sf kk -in in.lj              # MPI-only mode with Kokkos
 mpirun -np 1 lmp_g++ -k on t 12 -sf kk -in in.lj          # one MPI task, 12 threads
-mpirun -np 2 lmp_g++ -k on t 6 -sf kk -in in.lj           # two MPI tasks, 6 threads/task 
-mpirun -np 32 -ppn 2 lmp_g++ -k on t 6 -sf kk -in in.lj   # ditto on 16 nodes 
-</PRE>
-<P>host=MIC, Intel Phi with 61 cores (240 threads/phi via 4x hardware threading):
+mpirun -np 2 lmp_g++ -k on t 6 -sf kk -in in.lj           # two MPI tasks, 6 threads/task
+mpirun -np 32 -ppn 2 lmp_g++ -k on t 6 -sf kk -in in.lj   # ditto on 16 nodes
+</pre></div>
+</div>
+<p>host=MIC, Intel Phi with 61 cores (240 threads/phi via 4x hardware threading):
 mpirun -np 1 lmp_g++ -k on t 240 -sf kk -in in.lj           # 1 MPI task on 1 Phi, 1*240 = 240
 mpirun -np 30 lmp_g++ -k on t 8 -sf kk -in in.lj            # 30 MPI tasks on 1 Phi, 30*8 = 240
 mpirun -np 12 lmp_g++ -k on t 20 -sf kk -in in.lj           # 12 MPI tasks on 1 Phi, 12*20 = 240
-mpirun -np 96 -ppn 12 lmp_g++ -k on t 20 -sf kk -in in.lj   # ditto on 8 Phis
-</P>
-<PRE>host=OMP, device=CUDA, node = dual hex-core CPUs and a single GPU:
+mpirun -np 96 -ppn 12 lmp_g++ -k on t 20 -sf kk -in in.lj   # ditto on 8 Phis</p>
+<div class="highlight-python"><div class="highlight"><pre>host=OMP, device=CUDA, node = dual hex-core CPUs and a single GPU:
 mpirun -np 1 lmp_cuda -k on t 6 -sf kk -in in.lj          # one MPI task, 6 threads on CPU
-mpirun -np 4 -ppn 1 lmp_cuda -k on t 6 -sf kk -in in.lj   # ditto on 4 nodes 
-</PRE>
-<PRE>host=OMP, device=CUDA, node = dual 8-core CPUs and 2 GPUs:
+mpirun -np 4 -ppn 1 lmp_cuda -k on t 6 -sf kk -in in.lj   # ditto on 4 nodes
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>host=OMP, device=CUDA, node = dual 8-core CPUs and 2 GPUs:
 mpirun -np 2 lmp_cuda -k on t 8 g 2 -sf kk -in in.lj           # two MPI tasks, 8 threads per CPU
-mpirun -np 32 -ppn 2 lmp_cuda -k on t 8 g 2 -sf kk -in in.lj   # ditto on 16 nodes 
-</PRE>
-<P>Note that the default for the <A HREF = "package.html">package kokkos</A> command is
-to use "full" neighbor lists and set the Newton flag to "off" for both
+mpirun -np 32 -ppn 2 lmp_cuda -k on t 8 g 2 -sf kk -in in.lj   # ditto on 16 nodes
+</pre></div>
+</div>
+<p>Note that the default for the <a class="reference internal" href="package.html"><em>package kokkos</em></a> command is
+to use &#8220;full&#8221; neighbor lists and set the Newton flag to &#8220;off&#8221; for both
 pairwise and bonded interactions.  This typically gives fastest
-performance.  If the <A HREF = "newton.html">newton</A> command is used in the input
-script, it can override the Newton flag defaults.
-</P>
-<P>However, when running in MPI-only mode with 1 thread per MPI task, it
-will typically be faster to use "half" neighbor lists and set the
-Newton flag to "on", just as is the case for non-accelerated pair
-styles.  You can do this with the "-pk" <A HREF = "Section_start.html#start_7">command-line
-switch</A>.
-</P>
-<P><B>Or run with the KOKKOS package by editing an input script:</B>
-</P>
-<P>The discussion above for the mpirun/mpiexec command and setting
+performance.  If the <a class="reference internal" href="newton.html"><em>newton</em></a> command is used in the input
+script, it can override the Newton flag defaults.</p>
+<p>However, when running in MPI-only mode with 1 thread per MPI task, it
+will typically be faster to use &#8220;half&#8221; neighbor lists and set the
+Newton flag to &#8220;on&#8221;, just as is the case for non-accelerated pair
+styles.  You can do this with the &#8220;-pk&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.</p>
+<p><strong>Or run with the KOKKOS package by editing an input script:</strong></p>
+<p>The discussion above for the mpirun/mpiexec command and setting
 appropriate thread and GPU values for host=OMP or host=MIC or
-device=CUDA are the same.
-</P>
-<P>You must still use the "-k on" <A HREF = "Section_start.html#start_7">command-line
-switch</A> to enable the KOKKOS package, and
+device=CUDA are the same.</p>
+<p>You must still use the &#8220;-k on&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> to enable the KOKKOS package, and
 specify its additional arguments for hardware options appopriate to
-your system, as documented above.
-</P>
-<P>Use the <A HREF = "suffix.html">suffix kk</A> command, or you can explicitly add a
-"kk" suffix to individual styles in your input script, e.g.
-</P>
-<PRE>pair_style lj/cut/kk 2.5 
-</PRE>
-<P>You only need to use the <A HREF = "package.html">package kokkos</A> command if you
-wish to change any of its option defaults, as set by the "-k on"
-<A HREF = "Section_start.html#start_7">command-line switch</A>.
-</P>
-<P><B>Speed-ups to expect:</B>
-</P>
-<P>The performance of KOKKOS running in different modes is a function of
+your system, as documented above.</p>
+<p>Use the <a class="reference internal" href="suffix.html"><em>suffix kk</em></a> command, or you can explicitly add a
+&#8220;kk&#8221; suffix to individual styles in your input script, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/kk 2.5
+</pre></div>
+</div>
+<p>You only need to use the <a class="reference internal" href="package.html"><em>package kokkos</em></a> command if you
+wish to change any of its option defaults, as set by the &#8220;-k on&#8221;
+<a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.</p>
+<p><strong>Speed-ups to expect:</strong></p>
+<p>The performance of KOKKOS running in different modes is a function of
 your hardware, which KOKKOS-enable styles are used, and the problem
-size.
-</P>
-<P>Generally speaking, the following rules of thumb apply:
-</P>
-<UL><LI>When running on CPUs only, with a single thread per MPI task,
+size.</p>
+<p>Generally speaking, the following rules of thumb apply:</p>
+<ul class="simple">
+<li>When running on CPUs only, with a single thread per MPI task,
 performance of a KOKKOS style is somewhere between the standard
 (un-accelerated) styles (MPI-only mode), and those provided by the
 USER-OMP package.  However the difference between all 3 is small (less
-than 20%). 
-
-<LI>When running on CPUs only, with multiple threads per MPI task,
+than 20%).</li>
+<li>When running on CPUs only, with multiple threads per MPI task,
 performance of a KOKKOS style is a bit slower than the USER-OMP
-package. 
-
-<LI>When running on GPUs, KOKKOS is typically faster than the USER-CUDA
-and GPU packages. 
-
-<LI>When running on Intel Xeon Phi, KOKKOS is not as fast as
-the USER-INTEL package, which is optimized for that hardware. 
-</UL>
-<P>See the <A HREF = "http://lammps.sandia.gov/bench.html">Benchmark page</A> of the
+package.</li>
+<li>When running on GPUs, KOKKOS is typically faster than the USER-CUDA
+and GPU packages.</li>
+<li>When running on Intel Xeon Phi, KOKKOS is not as fast as
+the USER-INTEL package, which is optimized for that hardware.</li>
+</ul>
+<p>See the <a class="reference external" href="http://lammps.sandia.gov/bench.html">Benchmark page</a> of the
 LAMMPS web site for performance of the KOKKOS package on different
-hardware.
-</P>
-<P><B>Guidelines for best performance:</B>
-</P>
-<P>Here are guidline for using the KOKKOS package on the different
-hardware configurations listed above.
-</P>
-<P>Many of the guidelines use the <A HREF = "package.html">package kokkos</A> command
+hardware.</p>
+<p><strong>Guidelines for best performance:</strong></p>
+<p>Here are guidline for using the KOKKOS package on the different
+hardware configurations listed above.</p>
+<p>Many of the guidelines use the <a class="reference internal" href="package.html"><em>package kokkos</em></a> command
 See its doc page for details and default settings.  Experimenting with
-its options can provide a speed-up for specific calculations.
-</P>
-<P><B>Running on a multi-core CPU:</B>
-</P>
-<P>If N is the number of physical cores/node, then the number of MPI
+its options can provide a speed-up for specific calculations.</p>
+<p><strong>Running on a multi-core CPU:</strong></p>
+<p>If N is the number of physical cores/node, then the number of MPI
 tasks/node * number of threads/task should not exceed N, and should
 typically equal N.  Note that the default threads/task is 1, as set by
-the "t" keyword of the "-k" <A HREF = "Section_start.html#start_7">command-line
-switch</A>.  If you do not change this, no
+the &#8220;t&#8221; keyword of the &#8220;-k&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.  If you do not change this, no
 additional parallelism (beyond MPI) will be invoked on the host
-CPU(s).
-</P>
-<P>You can compare the performance running in different modes:
-</P>
-<UL><LI>run with 1 MPI task/node and N threads/task
-<LI>run with N MPI tasks/node and 1 thread/task
-<LI>run with settings in between these extremes 
-</UL>
-<P>Examples of mpirun commands in these modes are shown above.
-</P>
-<P>When using KOKKOS to perform multi-threading, it is important for
+CPU(s).</p>
+<p>You can compare the performance running in different modes:</p>
+<ul class="simple">
+<li>run with 1 MPI task/node and N threads/task</li>
+<li>run with N MPI tasks/node and 1 thread/task</li>
+<li>run with settings in between these extremes</li>
+</ul>
+<p>Examples of mpirun commands in these modes are shown above.</p>
+<p>When using KOKKOS to perform multi-threading, it is important for
 performance to bind both MPI tasks to physical cores, and threads to
-physical cores, so they do not migrate during a simulation.
-</P>
-<P>If you are not certain MPI tasks are being bound (check the defaults
-for your MPI installation), binding can be forced with these flags:
-</P>
-<PRE>OpenMPI 1.8: mpirun -np 2 -bind-to socket -map-by socket ./lmp_openmpi ...
-Mvapich2 2.0: mpiexec -np 2 -bind-to socket -map-by socket ./lmp_mvapich ... 
-</PRE>
-<P>For binding threads with the KOKKOS OMP option, use thread affinity
+physical cores, so they do not migrate during a simulation.</p>
+<p>If you are not certain MPI tasks are being bound (check the defaults
+for your MPI installation), binding can be forced with these flags:</p>
+<div class="highlight-python"><div class="highlight"><pre>OpenMPI 1.8: mpirun -np 2 -bind-to socket -map-by socket ./lmp_openmpi ...
+Mvapich2 2.0: mpiexec -np 2 -bind-to socket -map-by socket ./lmp_mvapich ...
+</pre></div>
+</div>
+<p>For binding threads with the KOKKOS OMP option, use thread affinity
 environment variables to force binding.  With OpenMP 3.1 (gcc 4.7 or
 later, intel 12 or later) setting the environment variable
 OMP_PROC_BIND=true should be sufficient.  For binding threads with the
 KOKKOS pthreads option, compile LAMMPS the KOKKOS HWLOC=yes option, as
-discussed in <A HREF = "Sections_start.html#start_3_4">Section 2.3.4</A> of the
-manual.
-</P>
-<P><B>Running on GPUs:</B>
-</P>
-<P>Insure the -arch setting in the machine makefile you are using,
+discussed in <a class="reference internal" href="Section_start.html#start-3-4"><span>Section 2.3.4</span></a> of the
+manual.</p>
+<p><strong>Running on GPUs:</strong></p>
+<p>Insure the -arch setting in the machine makefile you are using,
 e.g. src/MAKE/Makefile.cuda, is correct for your GPU hardware/software
-(see <A HREF = "Section_start.html#start_3_4">this section</A> of the manual for
-details).
-</P>
-<P>The -np setting of the mpirun command should set the number of MPI
-tasks/node to be equal to the # of physical GPUs on the node. 
-</P>
-<P>Use the "-k" <A HREF = "Section_commands.html#start_7">command-line switch</A> to
+(see <a class="reference internal" href="Section_start.html#start-3-4"><span>this section</span></a> of the manual for
+details).</p>
+<p>The -np setting of the mpirun command should set the number of MPI
+tasks/node to be equal to the # of physical GPUs on the node.</p>
+<p>Use the &#8220;-k&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> to
 specify the number of GPUs per node, and the number of threads per MPI
 task.  As above for multi-core CPUs (and no GPU), if N is the number
 of physical cores/node, then the number of MPI tasks/node * number of
@@ -448,62 +504,117 @@ threads/task should not exceed N.  With one GPU (and one MPI task) it
 may be faster to use less than all the available cores, by setting
 threads/task to a smaller value.  This is because using all the cores
 on a dual-socket node will incur extra cost to copy memory from the
-2nd socket to the GPU.
-</P>
-<P>Examples of mpirun commands that follow these rules are shown above.
-</P>
-<P>IMPORTANT NOTE: When using a GPU, you will achieve the best
+2nd socket to the GPU.</p>
+<p>Examples of mpirun commands that follow these rules are shown above.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">When using a GPU, you will achieve the best
 performance if your input script does not use any fix or compute
 styles which are not yet Kokkos-enabled.  This allows data to stay on
 the GPU for multiple timesteps, without being copied back to the host
 CPU.  Invoking a non-Kokkos fix or compute, or performing I/O for
-<A HREF = "thermo_style.html">thermo</A> or <A HREF = "dump.html">dump</A> output will cause data
-to be copied back to the CPU.
-</P>
-<P>You cannot yet assign multiple MPI tasks to the same GPU with the
+<a class="reference internal" href="thermo_style.html"><em>thermo</em></a> or <a class="reference internal" href="dump.html"><em>dump</em></a> output will cause data
+to be copied back to the CPU.</p>
+</div>
+<p>You cannot yet assign multiple MPI tasks to the same GPU with the
 KOKKOS package.  We plan to support this in the future, similar to the
-GPU package in LAMMPS.
-</P>
-<P>You cannot yet use both the host (multi-threaded) and device (GPU)
+GPU package in LAMMPS.</p>
+<p>You cannot yet use both the host (multi-threaded) and device (GPU)
 together to compute pairwise interactions with the KOKKOS package.  We
 hope to support this in the future, similar to the GPU package in
-LAMMPS.
-</P>
-<P><B>Running on an Intel Phi:</B>
-</P>
-<P>Kokkos only uses Intel Phi processors in their "native" mode, i.e.
-not hosted by a CPU.
-</P>
-<P>As illustrated above, build LAMMPS with OMP=yes (the default) and
+LAMMPS.</p>
+<p><strong>Running on an Intel Phi:</strong></p>
+<p>Kokkos only uses Intel Phi processors in their &#8220;native&#8221; mode, i.e.
+not hosted by a CPU.</p>
+<p>As illustrated above, build LAMMPS with OMP=yes (the default) and
 MIC=yes.  The latter insures code is correctly compiled for the Intel
 Phi.  The OMP setting means OpenMP will be used for parallelization on
 the Phi, which is currently the best option within Kokkos.  In the
-future, other options may be added.
-</P>
-<P>Current-generation Intel Phi chips have either 61 or 57 cores.  One
+future, other options may be added.</p>
+<p>Current-generation Intel Phi chips have either 61 or 57 cores.  One
 core should be excluded for running the OS, leaving 60 or 56 cores.
 Each core is hyperthreaded, so there are effectively N = 240 (4*60) or
-N = 224 (4*56) cores to run on.
-</P>
-<P>The -np setting of the mpirun command sets the number of MPI
-tasks/node.  The "-k on t Nt" command-line switch sets the number of
+N = 224 (4*56) cores to run on.</p>
+<p>The -np setting of the mpirun command sets the number of MPI
+tasks/node.  The &#8220;-k on t Nt&#8221; command-line switch sets the number of
 threads/task as Nt.  The product of these 2 values should be N, i.e.
 240 or 224.  Also, the number of threads/task should be a multiple of
 4 so that logical threads from more than one MPI task do not run on
-the same physical core.
-</P>
-<P>Examples of mpirun commands that follow these rules are shown above.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>As noted above, if using GPUs, the number of MPI tasks per compute
+the same physical core.</p>
+<p>Examples of mpirun commands that follow these rules are shown above.</p>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>As noted above, if using GPUs, the number of MPI tasks per compute
 node should equal to the number of GPUs per compute node.  In the
 future Kokkos will support assigning multiple MPI tasks to a single
-GPU.
-</P>
-<P>Currently Kokkos does not support AMD GPUs due to limits in the
+GPU.</p>
+<p>Currently Kokkos does not support AMD GPUs due to limits in the
 available backend programming models.  Specifically, Kokkos requires
 extensive C++ support from the Kernel language.  This is expected to
-change in the future.
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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-
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-<P><A HREF = "Section_accelerate.html">Return to Section accelerate overview</A>
-</P>
-<H4>5.3.5 USER-OMP package 
-</H4>
-<P>The USER-OMP package was developed by Axel Kohlmeyer at Temple
+      
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+           <div itemprop="articleBody">
+            
+  <p><a class="reference internal" href="Section_accelerate.html"><em>Return to Section accelerate overview</em></a></p>
+<div class="section" id="user-omp-package">
+<h1>5.USER-OMP package<a class="headerlink" href="#user-omp-package" title="Permalink to this headline">¶</a></h1>
+<p>The USER-OMP package was developed by Axel Kohlmeyer at Temple
 University.  It provides multi-threaded versions of most pair styles,
 nearly all bonded styles (bond, angle, dihedral, improper), several
 Kspace styles, and a few fix styles.  The package currently
-uses the OpenMP interface for multi-threading.
-</P>
-<P>Here is a quick overview of how to use the USER-OMP package:
-</P>
-<UL><LI>use the -fopenmp flag for compiling and linking in your Makefile.machine
-<LI>include the USER-OMP package and build LAMMPS
-<LI>use the mpirun command to set the number of MPI tasks/node
-<LI>specify how many threads per MPI task to use
-<LI>use USER-OMP styles in your input script 
-</UL>
-<P>The latter two steps can be done using the "-pk omp" and "-sf omp"
-<A HREF = "Section_start.html#start_7">command-line switches</A> respectively.  Or
-the effect of the "-pk" or "-sf" switches can be duplicated by adding
-the <A HREF = "package.html">package omp</A> or <A HREF = "suffix.html">suffix omp</A> commands
-respectively to your input script.
-</P>
-<P><B>Required hardware/software:</B>
-</P>
-<P>Your compiler must support the OpenMP interface.  You should have one
+uses the OpenMP interface for multi-threading.</p>
+<p>Here is a quick overview of how to use the USER-OMP package:</p>
+<ul class="simple">
+<li>use the -fopenmp flag for compiling and linking in your Makefile.machine</li>
+<li>include the USER-OMP package and build LAMMPS</li>
+<li>use the mpirun command to set the number of MPI tasks/node</li>
+<li>specify how many threads per MPI task to use</li>
+<li>use USER-OMP styles in your input script</li>
+</ul>
+<p>The latter two steps can be done using the &#8220;-pk omp&#8221; and &#8220;-sf omp&#8221;
+<a class="reference internal" href="Section_start.html#start-7"><span>command-line switches</span></a> respectively.  Or
+the effect of the &#8220;-pk&#8221; or &#8220;-sf&#8221; switches can be duplicated by adding
+the <a class="reference internal" href="package.html"><em>package omp</em></a> or <a class="reference internal" href="suffix.html"><em>suffix omp</em></a> commands
+respectively to your input script.</p>
+<p><strong>Required hardware/software:</strong></p>
+<p>Your compiler must support the OpenMP interface.  You should have one
 or more multi-core CPUs so that multiple threads can be launched by an
-MPI task running on a CPU.
-</P>
-<P><B>Building LAMMPS with the USER-OMP package:</B>
-</P>
-<P>To do this in one line, use the src/Make.py script, described in
-<A HREF = "Section_start.html#start_4">Section 2.4</A> of the manual.  Type "Make.py
--h" for help.  If run from the src directory, this command will create
+MPI task running on a CPU.</p>
+<p><strong>Building LAMMPS with the USER-OMP package:</strong></p>
+<p>To do this in one line, use the src/Make.py script, described in
+<a class="reference internal" href="Section_start.html#start-4"><span>Section 2.4</span></a> of the manual.  Type &#8220;Make.py
+-h&#8221; for help.  If run from the src directory, this command will create
 src/lmp_omp using src/MAKE/Makefile.mpi as the starting
-Makefile.machine:
-</P>
-<PRE>Make.py -p omp -o omp file mpi 
-</PRE>
-<P>Or you can follow these steps:
-</P>
-<PRE>cd lammps/src
+Makefile.machine:</p>
+<div class="highlight-python"><div class="highlight"><pre>Make.py -p omp -o omp file mpi
+</pre></div>
+</div>
+<p>Or you can follow these steps:</p>
+<div class="highlight-python"><div class="highlight"><pre>cd lammps/src
 make yes-user-omp
-make machine 
-</PRE>
-<P>The CCFLAGS setting in Makefile.machine needs "-fopenmp" to add OpenMP
+make machine
+</pre></div>
+</div>
+<p>The CCFLAGS setting in Makefile.machine needs &#8220;-fopenmp&#8221; to add OpenMP
 support.  This works for both the GNU and Intel compilers.  Without
 this flag the USER-OMP styles will still be compiled and work, but
 will not support multi-threading.  For the Intel compilers the CCFLAGS
-setting also needs to include "-restrict".
-</P>
-<P><B>Run with the USER-OMP package from the command line:</B>
-</P>
-<P>The mpirun or mpiexec command sets the total number of MPI tasks used
+setting also needs to include &#8220;-restrict&#8221;.</p>
+<p><strong>Run with the USER-OMP package from the command line:</strong></p>
+<p>The mpirun or mpiexec command sets the total number of MPI tasks used
 by LAMMPS (one or multiple per compute node) and the number of MPI
 tasks used per node.  E.g. the mpirun command in MPICH does this via
-its -np and -ppn switches.  Ditto for OpenMPI via -np and -npernode.
-</P>
-<P>You need to choose how many threads per MPI task will be used by the
+its -np and -ppn switches.  Ditto for OpenMPI via -np and -npernode.</p>
+<p>You need to choose how many threads per MPI task will be used by the
 USER-OMP package.  Note that the product of MPI tasks * threads/task
 should not exceed the physical number of cores (on a node), otherwise
-performance will suffer.
-</P>
-<P>Use the "-sf omp" <A HREF = "Section_start.html#start_7">command-line switch</A>,
-which will automatically append "omp" to styles that support it.  Use
-the "-pk omp Nt" <A HREF = "Section_start.html#start_7">command-line switch</A>, to
-set Nt = # of OpenMP threads per MPI task to use.
-</P>
-<PRE>lmp_machine -sf omp -pk omp 16 -in in.script                       # 1 MPI task on a 16-core node
+performance will suffer.</p>
+<p>Use the &#8220;-sf omp&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>,
+which will automatically append &#8220;omp&#8221; to styles that support it.  Use
+the &#8220;-pk omp Nt&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>, to
+set Nt = # of OpenMP threads per MPI task to use.</p>
+<div class="highlight-python"><div class="highlight"><pre>lmp_machine -sf omp -pk omp 16 -in in.script                       # 1 MPI task on a 16-core node
 mpirun -np 4 lmp_machine -sf omp -pk omp 4 -in in.script           # 4 MPI tasks each with 4 threads on a single 16-core node
-mpirun -np 32 -ppn 4 lmp_machine -sf omp -pk omp 4 -in in.script   # ditto on 8 16-core nodes 
-</PRE>
-<P>Note that if the "-sf omp" switch is used, it also issues a default
-<A HREF = "package.html">package omp 0</A> command, which sets the number of threads
-per MPI task via the OMP_NUM_THREADS environment variable.
-</P>
-<P>Using the "-pk" switch explicitly allows for direct setting of the
+mpirun -np 32 -ppn 4 lmp_machine -sf omp -pk omp 4 -in in.script   # ditto on 8 16-core nodes
+</pre></div>
+</div>
+<p>Note that if the &#8220;-sf omp&#8221; switch is used, it also issues a default
+<a class="reference internal" href="package.html"><em>package omp 0</em></a> command, which sets the number of threads
+per MPI task via the OMP_NUM_THREADS environment variable.</p>
+<p>Using the &#8220;-pk&#8221; switch explicitly allows for direct setting of the
 number of threads and additional options.  Its syntax is the same as
-the "package omp" command.  See the <A HREF = "package.html">package</A> command doc
+the &#8220;package omp&#8221; command.  See the <a class="reference internal" href="package.html"><em>package</em></a> command doc
 page for details, including the default values used for all its
 options if it is not specified, and how to set the number of threads
-via the OMP_NUM_THREADS environment variable if desired.
-</P>
-<P><B>Or run with the USER-OMP package by editing an input script:</B>
-</P>
-<P>The discussion above for the mpirun/mpiexec command, MPI tasks/node,
-and threads/MPI task is the same.
-</P>
-<P>Use the <A HREF = "suffix.html">suffix omp</A> command, or you can explicitly add an
-"omp" suffix to individual styles in your input script, e.g.
-</P>
-<PRE>pair_style lj/cut/omp 2.5 
-</PRE>
-<P>You must also use the <A HREF = "package.html">package omp</A> command to enable the
-USER-OMP package, unless the "-sf omp" or "-pk omp" <A HREF = "Section_start.html#start_7">command-line
-switches</A> were used.  It specifies how many
+via the OMP_NUM_THREADS environment variable if desired.</p>
+<p><strong>Or run with the USER-OMP package by editing an input script:</strong></p>
+<p>The discussion above for the mpirun/mpiexec command, MPI tasks/node,
+and threads/MPI task is the same.</p>
+<p>Use the <a class="reference internal" href="suffix.html"><em>suffix omp</em></a> command, or you can explicitly add an
+&#8220;omp&#8221; suffix to individual styles in your input script, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/omp 2.5
+</pre></div>
+</div>
+<p>You must also use the <a class="reference internal" href="package.html"><em>package omp</em></a> command to enable the
+USER-OMP package, unless the &#8220;-sf omp&#8221; or &#8220;-pk omp&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switches</span></a> were used.  It specifies how many
 threads per MPI task to use, as well as other options.  Its doc page
 explains how to set the number of threads via an environment variable
-if desired.
-</P>
-<P><B>Speed-ups to expect:</B>
-</P>
-<P>Depending on which styles are accelerated, you should look for a
-reduction in the "Pair time", "Bond time", "KSpace time", and "Loop
-time" values printed at the end of a run.  
-</P>
-<P>You may see a small performance advantage (5 to 20%) when running a
+if desired.</p>
+<p><strong>Speed-ups to expect:</strong></p>
+<p>Depending on which styles are accelerated, you should look for a
+reduction in the &#8220;Pair time&#8221;, &#8220;Bond time&#8221;, &#8220;KSpace time&#8221;, and &#8220;Loop
+time&#8221; values printed at the end of a run.</p>
+<p>You may see a small performance advantage (5 to 20%) when running a
 USER-OMP style (in serial or parallel) with a single thread per MPI
 task, versus running standard LAMMPS with its standard
 (un-accelerated) styles (in serial or all-MPI parallelization with 1
 task/core).  This is because many of the USER-OMP styles contain
 similar optimizations to those used in the OPT package, as described
-above.
-</P>
-<P>With multiple threads/task, the optimal choice of MPI tasks/node and
+above.</p>
+<p>With multiple threads/task, the optimal choice of MPI tasks/node and
 OpenMP threads/task can vary a lot and should always be tested via
 benchmark runs for a specific simulation running on a specific
 machine, paying attention to guidelines discussed in the next
-sub-section.
-</P>
-<P>A description of the multi-threading strategy used in the USER-OMP
-package and some performance examples are <A HREF = "http://sites.google.com/site/akohlmey/software/lammps-icms/lammps-icms-tms2011-talk.pdf?attredirects=0&d=1">presented
-here</A>
-</P>
-<P><B>Guidelines for best performance:</B>
-</P>
-<P>For many problems on current generation CPUs, running the USER-OMP
+sub-section.</p>
+<p>A description of the multi-threading strategy used in the USER-OMP
+package and some performance examples are <a class="reference external" href="http://sites.google.com/site/akohlmey/software/lammps-icms/lammps-icms-tms2011-talk.pdf?attredirects=0&amp;d=1">presented here</a></p>
+<p><strong>Guidelines for best performance:</strong></p>
+<p>For many problems on current generation CPUs, running the USER-OMP
 package with a single thread/task is faster than running with multiple
 threads/task.  This is because the MPI parallelization in LAMMPS is
 often more efficient than multi-threading as implemented in the
 USER-OMP package.  The parallel efficiency (in a threaded sense) also
-varies for different USER-OMP styles.
-</P>
-<P>Using multiple threads/task can be more effective under the following
-circumstances:
-</P>
-<UL><LI>Individual compute nodes have a significant number of CPU cores but
+varies for different USER-OMP styles.</p>
+<p>Using multiple threads/task can be more effective under the following
+circumstances:</p>
+<ul class="simple">
+<li>Individual compute nodes have a significant number of CPU cores but
 the CPU itself has limited memory bandwidth, e.g. for Intel Xeon 53xx
 (Clovertown) and 54xx (Harpertown) quad core processors. Running one
 MPI task per CPU core will result in significant performance
@@ -155,52 +245,111 @@ degradation, so that running with 4 or even only 2 MPI tasks per node
 is faster.  Running in hybrid MPI+OpenMP mode will reduce the
 inter-node communication bandwidth contention in the same way, but
 offers an additional speedup by utilizing the otherwise idle CPU
-cores. 
-
-<LI>The interconnect used for MPI communication does not provide
+cores.</li>
+<li>The interconnect used for MPI communication does not provide
 sufficient bandwidth for a large number of MPI tasks per node.  For
 example, this applies to running over gigabit ethernet or on Cray XT4
 or XT5 series supercomputers.  As in the aforementioned case, this
-effect worsens when using an increasing number of nodes. 
-
-<LI>The system has a spatially inhomogeneous particle density which does
-not map well to the <A HREF = "processors.html">domain decomposition scheme</A> or
-<A HREF = "balance.html">load-balancing</A> options that LAMMPS provides.  This is
+effect worsens when using an increasing number of nodes.</li>
+<li>The system has a spatially inhomogeneous particle density which does
+not map well to the <a class="reference internal" href="processors.html"><em>domain decomposition scheme</em></a> or
+<a class="reference internal" href="balance.html"><em>load-balancing</em></a> options that LAMMPS provides.  This is
 because multi-threading achives parallelism over the number of
-particles, not via their distribution in space. 
-
-<LI>A machine is being used in "capability mode", i.e. near the point
+particles, not via their distribution in space.</li>
+<li>A machine is being used in &#8220;capability mode&#8221;, i.e. near the point
 where MPI parallelism is maxed out.  For example, this can happen when
-using the <A HREF = "kspace_style.html">PPPM solver</A> for long-range
+using the <a class="reference internal" href="kspace_style.html"><em>PPPM solver</em></a> for long-range
 electrostatics on large numbers of nodes.  The scaling of the KSpace
-calculation (see the <A HREF = "kspace_style.html">kspace_style</A> command) becomes
+calculation (see the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command) becomes
 the performance-limiting factor.  Using multi-threading allows less
 MPI tasks to be invoked and can speed-up the long-range solver, while
 increasing overall performance by parallelizing the pairwise and
 bonded calculations via OpenMP.  Likewise additional speedup can be
 sometimes be achived by increasing the length of the Coulombic cutoff
 and thus reducing the work done by the long-range solver.  Using the
-<A HREF = "run_style.html">run_style verlet/split</A> command, which is compatible
+<a class="reference internal" href="run_style.html"><em>run_style verlet/split</em></a> command, which is compatible
 with the USER-OMP package, is an alternative way to reduce the number
-of MPI tasks assigned to the KSpace calculation. 
-</UL>
-<P>Additional performance tips are as follows:
-</P>
-<UL><LI>The best parallel efficiency from <I>omp</I> styles is typically achieved
+of MPI tasks assigned to the KSpace calculation.</li>
+</ul>
+<p>Additional performance tips are as follows:</p>
+<ul class="simple">
+<li>The best parallel efficiency from <em>omp</em> styles is typically achieved
 when there is at least one MPI task per physical processor,
-i.e. socket or die. 
-
-<LI>It is usually most efficient to restrict threading to a single
-socket, i.e. use one or more MPI task per socket. 
-
-<LI>Several current MPI implementation by default use a processor affinity
+i.e. socket or die.</li>
+<li>It is usually most efficient to restrict threading to a single
+socket, i.e. use one or more MPI task per socket.</li>
+<li>Several current MPI implementation by default use a processor affinity
 setting that restricts each MPI task to a single CPU core.  Using
 multi-threading in this mode will force the threads to share that core
 and thus is likely to be counterproductive.  Instead, binding MPI
-tasks to a (multi-core) socket, should solve this issue. 
-</UL>
-<P><B>Restrictions:</B>
-</P>
-<P>None.
-</P>
-</HTML>
+tasks to a (multi-core) socket, should solve this issue.</li>
+</ul>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>None.</p>
+</div>
+</div>
+
+
+           </div>
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diff --git a/doc/accelerate_opt.html b/doc/accelerate_opt.html
index a539df5914..60f1afb2a6 100644
--- a/doc/accelerate_opt.html
+++ b/doc/accelerate_opt.html
@@ -1,87 +1,250 @@
-<HTML>
-<CENTER><A HREF = "Section_packages.html">Previous Section</A> - <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> -
-<A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
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+      &nbsp;
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+      </nav>
 
 
-
-
-<HR>
-
-<P><A HREF = "Section_accelerate.html">Return to Section accelerate overview</A>
-</P>
-<H4>5.3.6 OPT package 
-</H4>
-<P>The OPT package was developed by James Fischer (High Performance
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
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+      
+    <li>5.OPT package</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <p><a class="reference internal" href="Section_accelerate.html"><em>Return to Section accelerate overview</em></a></p>
+<div class="section" id="opt-package">
+<h1>5.OPT package<a class="headerlink" href="#opt-package" title="Permalink to this headline">¶</a></h1>
+<p>The OPT package was developed by James Fischer (High Performance
 Technologies), David Richie, and Vincent Natoli (Stone Ridge
 Technologies).  It contains a handful of pair styles whose compute()
 methods were rewritten in C++ templated form to reduce the overhead
-due to if tests and other conditional code.
-</P>
-<P>Here is a quick overview of how to use the OPT package:
-</P>
-<UL><LI>include the OPT package and build LAMMPS
-<LI>use OPT pair styles in your input script 
-</UL>
-<P>The last step can be done using the "-sf opt" <A HREF = "Section_start.html#start_7">command-line
-switch</A>.  Or the effect of the "-sf" switch
-can be duplicated by adding a <A HREF = "suffix.html">suffix opt</A> command to your
-input script.
-</P>
-<P><B>Required hardware/software:</B>
-</P>
-<P>None.
-</P>
-<P><B>Building LAMMPS with the OPT package:</B>
-</P>
-<P>Include the package and build LAMMPS:
-</P>
-<P>To do this in one line, use the src/Make.py script, described in
-<A HREF = "Section_start.html#start_4">Section 2.4</A> of the manual.  Type "Make.py
--h" for help.  If run from the src directory, this command will create
+due to if tests and other conditional code.</p>
+<p>Here is a quick overview of how to use the OPT package:</p>
+<ul class="simple">
+<li>include the OPT package and build LAMMPS</li>
+<li>use OPT pair styles in your input script</li>
+</ul>
+<p>The last step can be done using the &#8220;-sf opt&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.  Or the effect of the &#8220;-sf&#8221; switch
+can be duplicated by adding a <a class="reference internal" href="suffix.html"><em>suffix opt</em></a> command to your
+input script.</p>
+<p><strong>Required hardware/software:</strong></p>
+<p>None.</p>
+<p><strong>Building LAMMPS with the OPT package:</strong></p>
+<p>Include the package and build LAMMPS:</p>
+<p>To do this in one line, use the src/Make.py script, described in
+<a class="reference internal" href="Section_start.html#start-4"><span>Section 2.4</span></a> of the manual.  Type &#8220;Make.py
+-h&#8221; for help.  If run from the src directory, this command will create
 src/lmp_opt using src/MAKE/Makefile.mpi as the starting
-Makefile.machine:
-</P>
-<PRE>Make.py -p opt -o opt file mpi 
-</PRE>
-<P>Or you can follow these steps:
-</P>
-<PRE>cd lammps/src
+Makefile.machine:</p>
+<div class="highlight-python"><div class="highlight"><pre>Make.py -p opt -o opt file mpi
+</pre></div>
+</div>
+<p>Or you can follow these steps:</p>
+<div class="highlight-python"><div class="highlight"><pre>cd lammps/src
 make yes-opt
-make machine 
-</PRE>
-<P>If you are using Intel compilers, then the CCFLAGS setting in
-Makefile.machine needs to include "-restrict".
-</P>
-<P><B>Run with the OPT package from the command line:</B>
-</P>
-<P>Use the "-sf opt" <A HREF = "Section_start.html#start_7">command-line switch</A>,
-which will automatically append "opt" to styles that support it.
-</P>
-<PRE>lmp_machine -sf opt -in in.script
-mpirun -np 4 lmp_machine -sf opt -in in.script 
-</PRE>
-<P><B>Or run with the OPT package by editing an input script:</B>
-</P>
-<P>Use the <A HREF = "suffix.html">suffix opt</A> command, or you can explicitly add an
-"opt" suffix to individual styles in your input script, e.g.
-</P>
-<PRE>pair_style lj/cut/opt 2.5 
-</PRE>
-<P><B>Speed-ups to expect:</B>
-</P>
-<P>You should see a reduction in the "Pair time" value printed at the end
+make machine
+</pre></div>
+</div>
+<p>If you are using Intel compilers, then the CCFLAGS setting in
+Makefile.machine needs to include &#8220;-restrict&#8221;.</p>
+<p><strong>Run with the OPT package from the command line:</strong></p>
+<p>Use the &#8220;-sf opt&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>,
+which will automatically append &#8220;opt&#8221; to styles that support it.</p>
+<div class="highlight-python"><div class="highlight"><pre>lmp_machine -sf opt -in in.script
+mpirun -np 4 lmp_machine -sf opt -in in.script
+</pre></div>
+</div>
+<p><strong>Or run with the OPT package by editing an input script:</strong></p>
+<p>Use the <a class="reference internal" href="suffix.html"><em>suffix opt</em></a> command, or you can explicitly add an
+&#8220;opt&#8221; suffix to individual styles in your input script, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/opt 2.5
+</pre></div>
+</div>
+<p><strong>Speed-ups to expect:</strong></p>
+<p>You should see a reduction in the &#8220;Pair time&#8221; value printed at the end
 of a run.  On most machines for reasonable problem sizes, it will be a
-5 to 20% savings.
-</P>
-<P><B>Guidelines for best performance:</B>
-</P>
-<P>None.  Just try out an OPT pair style to see how it performs.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>None.
-</P>
-</HTML>
+5 to 20% savings.</p>
+<p><strong>Guidelines for best performance:</strong></p>
+<p>None.  Just try out an OPT pair style to see how it performs.</p>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>None.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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+
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+    <p>
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+
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+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
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\ No newline at end of file
diff --git a/doc/angle_charmm.html b/doc/angle_charmm.html
index bfac8e0760..d29673a918 100644
--- a/doc/angle_charmm.html
+++ b/doc/angle_charmm.html
@@ -1,97 +1,264 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+        
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
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+        
+      </div>
+      &nbsp;
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>angle_style charmm command 
-</H3>
-<H3>angle_style charmm/kk command 
-</H3>
-<H3>angle_style charmm/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>angle_style charmm 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>angle_style charmm
-angle_coeff 1 300.0 107.0 50.0 3.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>charmm</I> angle style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/angle_charmm.jpg">
-</CENTER>
-<P>with an additional Urey_Bradley term based on the distance <I>r</I> between
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>angle_style charmm command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="angle-style-charmm-command">
+<span id="index-0"></span><h1>angle_style charmm command<a class="headerlink" href="#angle-style-charmm-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="angle-style-charmm-kk-command">
+<h1>angle_style charmm/kk command<a class="headerlink" href="#angle-style-charmm-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="angle-style-charmm-omp-command">
+<h1>angle_style charmm/omp command<a class="headerlink" href="#angle-style-charmm-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style charmm
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style charmm
+angle_coeff 1 300.0 107.0 50.0 3.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>charmm</em> angle style uses the potential</p>
+<img alt="_images/angle_charmm.jpg" class="align-center" src="_images/angle_charmm.jpg" />
+<p>with an additional Urey_Bradley term based on the distance <em>r</em> between
 the 1st and 3rd atoms in the angle.  K, theta0, Kub, and Rub are
-coefficients defined for each angle type.
-</P>
-<P>See <A HREF = "#MacKerell">(MacKerell)</A> for a description of the CHARMM force
-field.
-</P>
-<P>The following coefficients must be defined for each angle type via the
-<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI>K (energy/radian^2)
-<LI>theta0 (degrees)
-<LI>K_ub (energy/distance^2)
-<LI>r_ub (distance) 
-</UL>
-<P>Theta0 is specified in degrees, but LAMMPS converts it to radians
-internally; hence the units of K are in energy/radian^2.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+coefficients defined for each angle type.</p>
+<p>See <a class="reference internal" href="special_bonds.html#mackerell"><span>(MacKerell)</span></a> for a description of the CHARMM force
+field.</p>
+<p>The following coefficients must be defined for each angle type via the
+<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in the example above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li>K (energy/radian^2)</li>
+<li>theta0 (degrees)</li>
+<li>K_ub (energy/distance^2)</li>
+<li>r_ub (distance)</li>
+</ul>
+<p>Theta0 is specified in degrees, but LAMMPS converts it to radians
+internally; hence the units of K are in energy/radian^2.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This angle style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="mackerell"><strong>(MacKerell)</strong> MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field,
+Fischer, Gao, Guo, Ha, et al, J Phys Chem, 102, 3586 (1998).</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This angle style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "angle_coeff.html">angle_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
 
-<A NAME = "MacKerell"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(MacKerell)</B> MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field,
-Fischer, Gao, Guo, Ha, et al, J Phys Chem, 102, 3586 (1998).
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
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+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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diff --git a/doc/angle_class2.html b/doc/angle_class2.html
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+++ b/doc/angle_class2.html
@@ -1,126 +1,291 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-
-
-<HR>
-
-<H3>angle_style class2 command 
-</H3>
-<H3>angle_style class2/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>angle_style class2 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>angle_style class2
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>angle_style class2 command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="angle-style-class2-command">
+<span id="index-0"></span><h1>angle_style class2 command<a class="headerlink" href="#angle-style-class2-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="angle-style-class2-omp-command">
+<h1>angle_style class2/omp command<a class="headerlink" href="#angle-style-class2-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style class2
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style class2
 angle_coeff * 75.0
 angle_coeff 1 bb 10.5872 1.0119 1.5228
-angle_coeff * ba 3.6551 24.895 1.0119 1.5228 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>class2</I> angle style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/angle_class2.jpg">
-</CENTER>
-<P>where Ea is the angle term, Ebb is a bond-bond term, and Eba is a
+angle_coeff * ba 3.6551 24.895 1.0119 1.5228
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>class2</em> angle style uses the potential</p>
+<img alt="_images/angle_class2.jpg" class="align-center" src="_images/angle_class2.jpg" />
+<p>where Ea is the angle term, Ebb is a bond-bond term, and Eba is a
 bond-angle term.  Theta0 is the equilibrium angle and r1 and r2 are
-the equilibrium bond lengths.
-</P>
-<P>See <A HREF = "#Sun">(Sun)</A> for a description of the COMPASS class2 force field.
-</P>
-<P>Coefficients for the Ea, Ebb, and Eba formulas must be defined for
-each angle type via the <A HREF = "angle_coeff.html">angle_coeff</A> command as in
+the equilibrium bond lengths.</p>
+<p>See <a class="reference internal" href="pair_modify.html#sun"><span>(Sun)</span></a> for a description of the COMPASS class2 force field.</p>
+<p>Coefficients for the Ea, Ebb, and Eba formulas must be defined for
+each angle type via the <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in
 the example above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands.
-</P>
-<P>These are the 4 coefficients for the Ea formula:
-</P>
-<UL><LI>theta0 (degrees)
-<LI>K2 (energy/radian^2)
-<LI>K3 (energy/radian^3)
-<LI>K4 (energy/radian^4) 
-</UL>
-<P>Theta0 is specified in degrees, but LAMMPS converts it to radians
-internally; hence the units of the various K are in per-radian.
-</P>
-<P>For the Ebb formula, each line in a <A HREF = "angle_coeff.html">angle_coeff</A>
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands.</p>
+<p>These are the 4 coefficients for the Ea formula:</p>
+<ul class="simple">
+<li>theta0 (degrees)</li>
+<li>K2 (energy/radian^2)</li>
+<li>K3 (energy/radian^3)</li>
+<li>K4 (energy/radian^4)</li>
+</ul>
+<p>Theta0 is specified in degrees, but LAMMPS converts it to radians
+internally; hence the units of the various K are in per-radian.</p>
+<p>For the Ebb formula, each line in a <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>
 command in the input script lists 4 coefficients, the first of which
-is "bb" to indicate they are BondBond coefficients.  In a data file,
-these coefficients should be listed under a "BondBond Coeffs" heading
-and you must leave out the "bb", i.e. only list 3 coefficients after
-the angle type.
-</P>
-<UL><LI>bb
-<LI>M (energy/distance^2)
-<LI>r1 (distance)
-<LI>r2 (distance) 
-</UL>
-<P>For the Eba formula, each line in a <A HREF = "angle_coeff.html">angle_coeff</A>
+is &#8220;bb&#8221; to indicate they are BondBond coefficients.  In a data file,
+these coefficients should be listed under a &#8220;BondBond Coeffs&#8221; heading
+and you must leave out the &#8220;bb&#8221;, i.e. only list 3 coefficients after
+the angle type.</p>
+<ul class="simple">
+<li>bb</li>
+<li>M (energy/distance^2)</li>
+<li>r1 (distance)</li>
+<li>r2 (distance)</li>
+</ul>
+<p>For the Eba formula, each line in a <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>
 command in the input script lists 5 coefficients, the first of which
-is "ba" to indicate they are BondAngle coefficients.  In a data file,
-these coefficients should be listed under a "BondAngle Coeffs" heading
-and you must leave out the "ba", i.e. only list 4 coefficients after
-the angle type.
-</P>
-<UL><LI>ba
-<LI>N1 (energy/distance^2)
-<LI>N2 (energy/distance^2)
-<LI>r1 (distance)
-<LI>r2 (distance) 
-</UL>
-<P>The theta0 value in the Eba formula is not specified, since it is the
-same value from the Ea formula.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+is &#8220;ba&#8221; to indicate they are BondAngle coefficients.  In a data file,
+these coefficients should be listed under a &#8220;BondAngle Coeffs&#8221; heading
+and you must leave out the &#8220;ba&#8221;, i.e. only list 4 coefficients after
+the angle type.</p>
+<ul class="simple">
+<li>ba</li>
+<li>N1 (energy/distance^2)</li>
+<li>N2 (energy/distance^2)</li>
+<li>r1 (distance)</li>
+<li>r2 (distance)</li>
+</ul>
+<p>The theta0 value in the Eba formula is not specified, since it is the
+same value from the Ea formula.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This angle style can only be used if LAMMPS was built with the CLASS2
+package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
+for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="sun"><strong>(Sun)</strong> Sun, J Phys Chem B 102, 7338-7364 (1998).</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This angle style can only be used if LAMMPS was built with the CLASS2
-package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
-for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "angle_coeff.html">angle_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
 
-<A NAME = "Sun"></A>
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-<P><B>(Sun)</B> Sun, J Phys Chem B 102, 7338-7364 (1998).
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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-
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-<HR>
-
-<H3>angle_coeff command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>angle_coeff N args 
-</PRE>
-<UL><LI>N = angle type (see asterisk form below)
-<LI>args = coefficients for one or more angle types 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>angle_coeff 1 300.0 107.0
+      
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+            <a href="Section_commands.html#comm">Commands</a>
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+           <div itemprop="articleBody">
+            
+  <div class="section" id="angle-coeff-command">
+<span id="index-0"></span><h1>angle_coeff command<a class="headerlink" href="#angle-coeff-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_coeff N args
+</pre></div>
+</div>
+<ul class="simple">
+<li>N = angle type (see asterisk form below)</li>
+<li>args = coefficients for one or more angle types</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_coeff 1 300.0 107.0
 angle_coeff * 5.0
-angle_coeff 2*10 5.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Specify the angle force field coefficients for one or more angle types.
+angle_coeff 2*10 5.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Specify the angle force field coefficients for one or more angle types.
 The number and meaning of the coefficients depends on the angle style.
 Angle coefficients can also be set in the data file read by the
-<A HREF = "read_data.html">read_data</A> command or in a restart file.
-</P>
-<P>N can be specified in one of two ways.  An explicit numeric value can
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command or in a restart file.</p>
+<p>N can be specified in one of two ways.  An explicit numeric value can
 be used, as in the 1st example above.  Or a wild-card asterisk can be
 used to set the coefficients for multiple angle types.  This takes the
-form "*" or "*n" or "n*" or "m*n".  If N = the number of angle types,
+form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N = the number of angle types,
 then an asterisk with no numeric values means all types from 1 to N.  A
 leading asterisk means all types from 1 to n (inclusive).  A trailing
 asterisk means all types from n to N (inclusive).  A middle asterisk
-means all types from m to n (inclusive).
-</P>
-<P>Note that using an angle_coeff command can override a previous setting
+means all types from m to n (inclusive).</p>
+<p>Note that using an angle_coeff command can override a previous setting
 for the same angle type.  For example, these commands set the coeffs
-for all angle types, then overwrite the coeffs for just angle type 2:
-</P>
-<PRE>angle_coeff * 200.0 107.0 1.2
-angle_coeff 2 50.0 107.0 
-</PRE>
-<P>A line in a data file that specifies angle coefficients uses the exact
+for all angle types, then overwrite the coeffs for just angle type 2:</p>
+<div class="highlight-python"><div class="highlight"><pre>angle_coeff * 200.0 107.0 1.2
+angle_coeff 2 50.0 107.0
+</pre></div>
+</div>
+<p>A line in a data file that specifies angle coefficients uses the exact
 same format as the arguments of the angle_coeff command in an input
 script, except that wild-card asterisks should not be used since
 coefficients for all N types must be listed in the file.  For example,
-under the "Angle Coeffs" section of a data file, the line that
-corresponds to the 1st example above would be listed as
-</P>
-<PRE>1 300.0 107.0 
-</PRE>
-<P>The <A HREF = "angle_class2.html">angle_style class2</A> is an exception to this
+under the &#8220;Angle Coeffs&#8221; section of a data file, the line that
+corresponds to the 1st example above would be listed as</p>
+<div class="highlight-python"><div class="highlight"><pre>1 300.0 107.0
+</pre></div>
+</div>
+<p>The <a class="reference internal" href="angle_class2.html"><em>angle_style class2</em></a> is an exception to this
 rule, in that an additional argument is used in the input script to
 allow specification of the cross-term coefficients.   See its
-doc page for details.
-</P>
-<HR>
-
-<P>Here is an alphabetic list of angle styles defined in LAMMPS.  Click on
+doc page for details.</p>
+<hr class="docutils" />
+<p>Here is an alphabetic list of angle styles defined in LAMMPS.  Click on
 the style to display the formula it computes and coefficients
-specified by the associated <A HREF = "angle_coeff.html">angle_coeff</A> command.
-</P>
-<P>Note that there are also additional angle styles submitted by users
+specified by the associated <a class="reference internal" href=""><em>angle_coeff</em></a> command.</p>
+<p>Note that there are also additional angle styles submitted by users
 which are included in the LAMMPS distribution.  The list of these with
-links to the individual styles are given in the angle section of <A HREF = "Section_commands.html#cmd_5">this
-page</A>.
-</P>
-<UL><LI><A HREF = "angle_none.html">angle_style none</A> - turn off angle interactions
-<LI><A HREF = "angle_hybrid.html">angle_style hybrid</A> - define multiple styles of angle interactions 
-</UL>
-<UL><LI><A HREF = "angle_charmm.html">angle_style charmm</A> - CHARMM angle
-<LI><A HREF = "angle_class2.html">angle_style class2</A> - COMPASS (class 2) angle
-<LI><A HREF = "angle_cosine.html">angle_style cosine</A> - cosine angle potential
-<LI><A HREF = "angle_cosine_delta.html">angle_style cosine/delta</A> - difference of cosines angle potential
-<LI><A HREF = "angle_cosine_periodic.html">angle_style cosine/periodic</A> - DREIDING angle
-<LI><A HREF = "angle_cosine_squared.html">angle_style cosine/squared</A> - cosine squared angle potential
-<LI><A HREF = "angle_harmonic.html">angle_style harmonic</A> - harmonic angle
-<LI><A HREF = "angle_table.html">angle_style table</A> - tabulated by angle 
-</UL>
-<HR>
+links to the individual styles are given in the angle section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
+<ul class="simple">
+<li><a class="reference internal" href="angle_none.html"><em>angle_style none</em></a> - turn off angle interactions</li>
+<li><a class="reference internal" href="angle_hybrid.html"><em>angle_style hybrid</em></a> - define multiple styles of angle interactions</li>
+<li><a class="reference internal" href="angle_charmm.html"><em>angle_style charmm</em></a> - CHARMM angle</li>
+<li><a class="reference internal" href="angle_class2.html"><em>angle_style class2</em></a> - COMPASS (class 2) angle</li>
+<li><a class="reference internal" href="angle_cosine.html"><em>angle_style cosine</em></a> - cosine angle potential</li>
+<li><a class="reference internal" href="angle_cosine_delta.html"><em>angle_style cosine/delta</em></a> - difference of cosines angle potential</li>
+<li><a class="reference internal" href="angle_cosine_periodic.html"><em>angle_style cosine/periodic</em></a> - DREIDING angle</li>
+<li><a class="reference internal" href="angle_cosine_squared.html"><em>angle_style cosine/squared</em></a> - cosine squared angle potential</li>
+<li><a class="reference internal" href="angle_harmonic.html"><em>angle_style harmonic</em></a> - harmonic angle</li>
+<li><a class="reference internal" href="angle_table.html"><em>angle_style table</em></a> - tabulated by angle</li>
+</ul>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command must come after the simulation box is defined by a
+<a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>, or
+<a class="reference internal" href="create_box.html"><em>create_box</em></a> command.</p>
+<p>An angle style must be defined before any angle coefficients are
+set, either in the input script or in a data file.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="angle_style.html"><em>angle_style</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This command must come after the simulation box is defined by a
-<A HREF = "read_data.html">read_data</A>, <A HREF = "read_restart.html">read_restart</A>, or
-<A HREF = "create_box.html">create_box</A> command.
-</P>
-<P>An angle style must be defined before any angle coefficients are
-set, either in the input script or in a data file.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "angle_style.html">angle_style</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
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diff --git a/doc/angle_cosine.html b/doc/angle_cosine.html
index 709444b5ad..a9772a1b78 100644
--- a/doc/angle_cosine.html
+++ b/doc/angle_cosine.html
@@ -1,77 +1,249 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>angle_style cosine command 
-</H3>
-<H3>angle_style cosine/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>angle_style cosine 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>angle_style cosine
-angle_coeff * 75.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>cosine</I> angle style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/angle_cosine.jpg">
-</CENTER>
-<P>where K is defined for each angle type.
-</P>
-<P>The following coefficients must be defined for each angle type via the
-<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI>K (energy) 
-</UL>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>angle_style cosine command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="angle-style-cosine-command">
+<span id="index-0"></span><h1>angle_style cosine command<a class="headerlink" href="#angle-style-cosine-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="angle-style-cosine-omp-command">
+<h1>angle_style cosine/omp command<a class="headerlink" href="#angle-style-cosine-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style cosine
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style cosine
+angle_coeff * 75.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>cosine</em> angle style uses the potential</p>
+<img alt="_images/angle_cosine.jpg" class="align-center" src="_images/angle_cosine.jpg" />
+<p>where K is defined for each angle type.</p>
+<p>The following coefficients must be defined for each angle type via the
+<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in the example above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li>K (energy)</li>
+</ul>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This angle style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This angle style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "angle_coeff.html">angle_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
+           </div>
+          </div>
+          <footer>
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+
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\ No newline at end of file
diff --git a/doc/angle_cosine_delta.html b/doc/angle_cosine_delta.html
index e7ce77ead4..d0fb41f861 100644
--- a/doc/angle_cosine_delta.html
+++ b/doc/angle_cosine_delta.html
@@ -1,83 +1,253 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>angle_style cosine/delta command 
-</H3>
-<H3>angle_style cosine/delta/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>angle_style cosine/delta 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>angle_style cosine/delta
-angle_coeff 2*4 75.0 100.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>cosine/delta</I> angle style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/angle_cosine_delta.jpg">
-</CENTER>
-<P>where theta0 is the equilibrium value of the angle, and K is a
-prefactor.  Note that the usual 1/2 factor is included in K.
-</P>
-<P>The following coefficients must be defined for each angle type via the
-<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI>K (energy)
-<LI>theta0 (degrees) 
-</UL>
-<P>Theta0 is specified in degrees, but LAMMPS converts it to radians
-internally.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>angle_style cosine/delta command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="angle-style-cosine-delta-command">
+<span id="index-0"></span><h1>angle_style cosine/delta command<a class="headerlink" href="#angle-style-cosine-delta-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="angle-style-cosine-delta-omp-command">
+<h1>angle_style cosine/delta/omp command<a class="headerlink" href="#angle-style-cosine-delta-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style cosine/delta
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style cosine/delta
+angle_coeff 2*4 75.0 100.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>cosine/delta</em> angle style uses the potential</p>
+<img alt="_images/angle_cosine_delta.jpg" class="align-center" src="_images/angle_cosine_delta.jpg" />
+<p>where theta0 is the equilibrium value of the angle, and K is a
+prefactor.  Note that the usual 1/2 factor is included in K.</p>
+<p>The following coefficients must be defined for each angle type via the
+<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in the example above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li>K (energy)</li>
+<li>theta0 (degrees)</li>
+</ul>
+<p>Theta0 is specified in degrees, but LAMMPS converts it to radians
+internally.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This angle style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>, <a class="reference internal" href="angle_cosine_squared.html"><em>angle_style cosine/squared</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This angle style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "angle_coeff.html">angle_coeff</A>, <A HREF = "angle_cosine_squared.html">angle_style
-cosine/squared</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+
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+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
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\ No newline at end of file
diff --git a/doc/angle_cosine_periodic.html b/doc/angle_cosine_periodic.html
index 58878bb6aa..68e9112795 100644
--- a/doc/angle_cosine_periodic.html
+++ b/doc/angle_cosine_periodic.html
@@ -1,97 +1,263 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-
-
-<HR>
-
-<H3>angle_style cosine/periodic command 
-</H3>
-<H3>angle_style cosine/periodic/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>angle_style cosine/periodic 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>angle_style cosine/periodic
-angle_coeff * 75.0 1 6 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>cosine/periodic</I> angle style uses the following potential, which
-is commonly used in the <A HREF = "Section_howto.html#howto_4">DREIDING</A> force
-field, particularly for organometallic systems where <I>n</I> = 4 might be
-used for an octahedral complex and <I>n</I> = 3 might be used for a
-trigonal center:
-</P>
-<CENTER><IMG SRC = "Eqs/angle_cosine_periodic.jpg">
-</CENTER>
-<P>where C, B and n are coefficients defined for each angle type.
-</P>
-<P>See <A HREF = "#Mayo">(Mayo)</A> for a description of the DREIDING force field
-</P>
-<P>The following coefficients must be defined for each angle type via the
-<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI>C (energy)
-<LI>B = 1 or -1
-<LI>n = 1, 2, 3, 4, 5 or 6 for periodicity 
-</UL>
-<P>Note that the prefactor C is specified and not the overall force
+      
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+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
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+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="angle-style-cosine-periodic-command">
+<span id="index-0"></span><h1>angle_style cosine/periodic command<a class="headerlink" href="#angle-style-cosine-periodic-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="angle-style-cosine-periodic-omp-command">
+<h1>angle_style cosine/periodic/omp command<a class="headerlink" href="#angle-style-cosine-periodic-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style cosine/periodic
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style cosine/periodic
+angle_coeff * 75.0 1 6
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>cosine/periodic</em> angle style uses the following potential, which
+is commonly used in the <a class="reference internal" href="Section_howto.html#howto-4"><span>DREIDING</span></a> force
+field, particularly for organometallic systems where <em>n</em> = 4 might be
+used for an octahedral complex and <em>n</em> = 3 might be used for a
+trigonal center:</p>
+<img alt="_images/angle_cosine_periodic.jpg" class="align-center" src="_images/angle_cosine_periodic.jpg" />
+<p>where C, B and n are coefficients defined for each angle type.</p>
+<p>See <a class="reference internal" href="special_bonds.html#mayo"><span>(Mayo)</span></a> for a description of the DREIDING force field</p>
+<p>The following coefficients must be defined for each angle type via the
+<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in the example above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li>C (energy)</li>
+<li>B = 1 or -1</li>
+<li>n = 1, 2, 3, 4, 5 or 6 for periodicity</li>
+</ul>
+<p>Note that the prefactor C is specified and not the overall force
 constant K = C / n^2.  When B = 1, it leads to a minimum for the
 linear geometry.  When B = -1, it leads to a maximum for the linear
-geometry.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+geometry.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This angle style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="mayo"><strong>(Mayo)</strong> Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909
+(1990).</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This angle style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "angle_coeff.html">angle_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
 
-<A NAME = "Mayo"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Mayo)</B> Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909
-(1990).
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
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\ No newline at end of file
diff --git a/doc/angle_cosine_shift.html b/doc/angle_cosine_shift.html
index a7ecc30ae3..0f7a9ae047 100644
--- a/doc/angle_cosine_shift.html
+++ b/doc/angle_cosine_shift.html
@@ -1,81 +1,254 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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-
-
-<HR>
-
-<H3>angle_style cosine/shift command 
-</H3>
-<H3>angle_style cosine/shift/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>angle_style cosine/shift 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>angle_style cosine/shift
-angle_coeff * 10.0 45.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>cosine/shift</I> angle style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/angle_cosine_shift.jpg">
-</CENTER>
-<P>where theta0 is the equilibrium angle. The potential is bounded
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>angle_style cosine/shift command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="angle-style-cosine-shift-command">
+<span id="index-0"></span><h1>angle_style cosine/shift command<a class="headerlink" href="#angle-style-cosine-shift-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="angle-style-cosine-shift-omp-command">
+<h1>angle_style cosine/shift/omp command<a class="headerlink" href="#angle-style-cosine-shift-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style cosine/shift
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style cosine/shift
+angle_coeff * 10.0 45.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>cosine/shift</em> angle style uses the potential</p>
+<img alt="_images/angle_cosine_shift.jpg" class="align-center" src="_images/angle_cosine_shift.jpg" />
+<p>where theta0 is the equilibrium angle. The potential is bounded
 between -Umin and zero. In the neighborhood of the minimum E=- Umin +
-Umin/4(theta-theta0)^2 hence the spring constant is umin/2.
-</P>
-<P>The following coefficients must be defined for each angle type via the
-<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI>umin (energy)
-<LI>theta (angle) 
-</UL>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+Umin/4(theta-theta0)^2 hence the spring constant is umin/2.</p>
+<p>The following coefficients must be defined for each angle type via the
+<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in the example above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li>umin (energy)</li>
+<li>theta (angle)</li>
+</ul>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This angle style can only be used if LAMMPS was built with the
+USER-MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
+section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>,
+<code class="xref doc docutils literal"><span class="pre">angle_cosineshiftexp</span></code></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This angle style can only be used if LAMMPS was built with the
-USER-MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
-section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "angle_coeff.html">angle_coeff</A>,
-<A HREF = "angle_cosineshiftexp.html">angle_cosineshiftexp</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
+           </div>
+          </div>
+          <footer>
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+
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+
+  <div role="contentinfo">
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+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
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\ No newline at end of file
diff --git a/doc/angle_cosine_shift_exp.html b/doc/angle_cosine_shift_exp.html
index 14b9e71ede..fd3caf1f3b 100644
--- a/doc/angle_cosine_shift_exp.html
+++ b/doc/angle_cosine_shift_exp.html
@@ -1,94 +1,265 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+  <title>angle_style cosine/shift/exp command &mdash; LAMMPS 15 May 2015 version documentation</title>
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>angle_style cosine/shift/exp command 
-</H3>
-<H3>angle_style cosine/shift/exp/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>angle_style cosine/shift/exp 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>angle_style cosine/shift/exp
-angle_coeff * 10.0 45.0 2.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>cosine/shift/exp</I> angle style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/angle_cosine_shift_exp.jpg">
-</CENTER>
-<P>where Umin, theta, and a are defined for each angle type.
-</P>
-<P>The potential is bounded between [-Umin:0] and the minimum is
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>angle_style cosine/shift/exp command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="angle-style-cosine-shift-exp-command">
+<span id="index-0"></span><h1>angle_style cosine/shift/exp command<a class="headerlink" href="#angle-style-cosine-shift-exp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="angle-style-cosine-shift-exp-omp-command">
+<h1>angle_style cosine/shift/exp/omp command<a class="headerlink" href="#angle-style-cosine-shift-exp-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style cosine/shift/exp
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style cosine/shift/exp
+angle_coeff * 10.0 45.0 2.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>cosine/shift/exp</em> angle style uses the potential</p>
+<img alt="_images/angle_cosine_shift_exp.jpg" class="align-center" src="_images/angle_cosine_shift_exp.jpg" />
+<p>where Umin, theta, and a are defined for each angle type.</p>
+<p>The potential is bounded between [-Umin:0] and the minimum is
 located at the angle theta0. The a parameter can be both positive or
 negative and is used to control the spring constant at the
-equilibrium.
-</P>
-<P>The spring constant is given by k = A exp(A) Umin / [2 (Exp(a)-1)].
-For a > 3, k/Umin = a/2 to better than 5% relative error. For negative
+equilibrium.</p>
+<p>The spring constant is given by k = A exp(A) Umin / [2 (Exp(a)-1)].
+For a &gt; 3, k/Umin = a/2 to better than 5% relative error. For negative
 values of the a parameter, the spring constant is essentially zero,
 and anharmonic terms takes over. The potential is furthermore well
-behaved in the limit a -> 0, where it has been implemented to linear
-order in a for a < 0.001. In this limit the potential reduces to the
-cosineshifted potential.
-</P>
-<P>The following coefficients must be defined for each angle type via the
-<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI>umin (energy)
-<LI>theta (angle)
-<LI>A (real number) 
-</UL>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+behaved in the limit a -&gt; 0, where it has been implemented to linear
+order in a for a &lt; 0.001. In this limit the potential reduces to the
+cosineshifted potential.</p>
+<p>The following coefficients must be defined for each angle type via the
+<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in the example above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li>umin (energy)</li>
+<li>theta (angle)</li>
+<li>A (real number)</li>
+</ul>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This angle style can only be used if LAMMPS was built with the
+USER-MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
+section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>,
+<code class="xref doc docutils literal"><span class="pre">angle_cosineshift</span></code>,
+<code class="xref doc docutils literal"><span class="pre">dihedral_cosineshift</span></code></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This angle style can only be used if LAMMPS was built with the
-USER-MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
-section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "angle_coeff.html">angle_coeff</A>,
-<A HREF = "angle_cosineshift.html">angle_cosineshift</A>,
-<A HREF = "dihedral_cosineshift.html">dihedral_cosineshift</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
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\ No newline at end of file
diff --git a/doc/angle_cosine_squared.html b/doc/angle_cosine_squared.html
index 7f85d3552b..7a8d6b3f6e 100644
--- a/doc/angle_cosine_squared.html
+++ b/doc/angle_cosine_squared.html
@@ -1,82 +1,253 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
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+        
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>angle_style cosine/squared command 
-</H3>
-<H3>angle_style cosine/squared/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>angle_style cosine/squared 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>angle_style cosine/squared
-angle_coeff 2*4 75.0 100.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>cosine/squared</I> angle style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/angle_cosine_squared.jpg">
-</CENTER>
-<P>where theta0 is the equilibrium value of the angle, and K is a
-prefactor.  Note that the usual 1/2 factor is included in K.
-</P>
-<P>The following coefficients must be defined for each angle type via the
-<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI>K (energy)
-<LI>theta0 (degrees) 
-</UL>
-<P>Theta0 is specified in degrees, but LAMMPS converts it to radians
-internally.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>angle_style cosine/squared command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="angle-style-cosine-squared-command">
+<span id="index-0"></span><h1>angle_style cosine/squared command<a class="headerlink" href="#angle-style-cosine-squared-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="angle-style-cosine-squared-omp-command">
+<h1>angle_style cosine/squared/omp command<a class="headerlink" href="#angle-style-cosine-squared-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style cosine/squared
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style cosine/squared
+angle_coeff 2*4 75.0 100.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>cosine/squared</em> angle style uses the potential</p>
+<img alt="_images/angle_cosine_squared.jpg" class="align-center" src="_images/angle_cosine_squared.jpg" />
+<p>where theta0 is the equilibrium value of the angle, and K is a
+prefactor.  Note that the usual 1/2 factor is included in K.</p>
+<p>The following coefficients must be defined for each angle type via the
+<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in the example above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li>K (energy)</li>
+<li>theta0 (degrees)</li>
+</ul>
+<p>Theta0 is specified in degrees, but LAMMPS converts it to radians
+internally.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This angle style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This angle style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "angle_coeff.html">angle_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
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diff --git a/doc/angle_dipole.html b/doc/angle_dipole.html
index b9117b3da9..5367f273fc 100644
--- a/doc/angle_dipole.html
+++ b/doc/angle_dipole.html
@@ -1,130 +1,290 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
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+        
+      </div>
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>angle_style dipole command 
-</H3>
-<H3>angle_style dipole/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>angle_style dipole 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>angle_style dipole
-angle_coeff 6 2.1 180.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>dipole</I> angle style is used to control the orientation of a dipolar
-atom within a molecule <A HREF = "#Orsi">(Orsi)</A>. Specifically, the <I>dipole</I> angle 
-style restrains the orientation of a point dipole mu_j (embedded in atom 
-'j') with respect to a reference (bond) vector r_ij = r_i - r_j, where 'i' 
-is another atom of the same molecule (typically, 'i' and 'j' are also 
-covalently bonded). 
-</P>
-<P>It is convenient to define an angle gamma between the 'free' vector mu_j
-and the reference (bond) vector r_ij:
-</P>
-<CENTER><IMG SRC = "Eqs/angle_dipole_gamma.jpg">
-</CENTER>
-<P>The <I>dipole</I> angle style uses the potential:
-</P>
-<CENTER><IMG SRC = "Eqs/angle_dipole_potential.jpg">
-</CENTER>
-<P>where K is a rigidity constant and gamma0 is an equilibrium (reference)
-angle. 
-</P>
-<P>The torque on the dipole can be obtained by differentiating the 
-potential using the 'chain rule' as in appendix C.3 of 
-<A HREF = "#Allen">(Allen)</A>:
-</P>
-<CENTER><IMG SRC = "Eqs/angle_dipole_torque.jpg">
-</CENTER>
-<P>Example: if gamma0 is set to 0 degrees, the torque generated by
-the potential will tend to align the dipole along the reference 
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>angle_style dipole command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="angle-style-dipole-command">
+<span id="index-0"></span><h1>angle_style dipole command<a class="headerlink" href="#angle-style-dipole-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="angle-style-dipole-omp-command">
+<h1>angle_style dipole/omp command<a class="headerlink" href="#angle-style-dipole-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style dipole
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style dipole
+angle_coeff 6 2.1 180.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>dipole</em> angle style is used to control the orientation of a dipolar
+atom within a molecule <a class="reference internal" href="#orsi"><span>(Orsi)</span></a>. Specifically, the <em>dipole</em> angle
+style restrains the orientation of a point dipole mu_j (embedded in atom
+&#8216;j&#8217;) with respect to a reference (bond) vector r_ij = r_i - r_j, where &#8216;i&#8217;
+is another atom of the same molecule (typically, &#8216;i&#8217; and &#8216;j&#8217; are also
+covalently bonded).</p>
+<p>It is convenient to define an angle gamma between the &#8216;free&#8217; vector mu_j
+and the reference (bond) vector r_ij:</p>
+<img alt="_images/angle_dipole_gamma.jpg" class="align-center" src="_images/angle_dipole_gamma.jpg" />
+<p>The <em>dipole</em> angle style uses the potential:</p>
+<img alt="_images/angle_dipole_potential.jpg" class="align-center" src="_images/angle_dipole_potential.jpg" />
+<p>where K is a rigidity constant and gamma0 is an equilibrium (reference)
+angle.</p>
+<p>The torque on the dipole can be obtained by differentiating the
+potential using the &#8216;chain rule&#8217; as in appendix C.3 of
+<a class="reference internal" href="pair_gayberne.html#allen"><span>(Allen)</span></a>:</p>
+<img alt="_images/angle_dipole_torque.jpg" class="align-center" src="_images/angle_dipole_torque.jpg" />
+<p>Example: if gamma0 is set to 0 degrees, the torque generated by
+the potential will tend to align the dipole along the reference
 direction defined by the (bond) vector r_ij (in other words, mu_j is
-restrained to point towards atom 'i').
-</P>
-<P>Note that the angle dipole potential does not give rise to any force, 
-because it does not depend on the distance between i and j (it only 
-depends on the angle between mu_j and r_ij).
-</P>
-<P>The following coefficients must be defined for each angle type via the
-<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI>K (energy)
-<LI>gamma0 (degrees) 
-</UL>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+restrained to point towards atom &#8216;i&#8217;).</p>
+<p>Note that the angle dipole potential does not give rise to any force,
+because it does not depend on the distance between i and j (it only
+depends on the angle between mu_j and r_ij).</p>
+<p>The following coefficients must be defined for each angle type via the
+<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in the example above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li>K (energy)</li>
+<li>gamma0 (degrees)</li>
+</ul>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This angle style can only be used if LAMMPS was built with the
-USER-MISC package.  See the <A HREF = "Section_start.html#2_3">Making LAMMPS</A>
-section for more info on packages.
-</P>
-<P>IMPORTANT NOTE: In the "Angles" section of the data file, the atom ID
-'j' corresponding to the dipole to restrain must come before the atom
-ID of the reference atom 'i'. A third atom ID 'k' must also be
-provided, although 'k' is just a 'dummy' atom which can be any atom;
-it may be useful to choose a convention (e.g., 'k'='i') and adhere to
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-6"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This angle style can only be used if LAMMPS was built with the
+USER-MISC package.  See the <span class="xref std std-ref">Making LAMMPS</span>
+section for more info on packages.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">In the &#8220;Angles&#8221; section of the data file, the atom ID
+&#8216;j&#8217; corresponding to the dipole to restrain must come before the atom
+ID of the reference atom &#8216;i&#8217;. A third atom ID &#8216;k&#8217; must also be
+provided, although &#8216;k&#8217; is just a &#8216;dummy&#8217; atom which can be any atom;
+it may be useful to choose a convention (e.g., &#8216;k&#8217;=&#8217;i&#8217;) and adhere to
 it.  For example, if ID=1 for the dipolar atom to restrain, and ID=2
-for the reference atom, the corresponding line in the "Angles" section
-of the data file would read: X X 1 2 2
-</P>
-<P>The "newton" command for intramolecular interactions must be "on"
-(which is the default).
-</P>
-<P>This angle style should not be used with SHAKE.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "angle_coeff.html">angle_coeff</A>, <A HREF = "angle_hybrid.html">angle_hybrid</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+for the reference atom, the corresponding line in the &#8220;Angles&#8221; section
+of the data file would read: X X 1 2 2</p>
+</div>
+<p>The &#8220;newton&#8221; command for intramolecular interactions must be &#8220;on&#8221;
+(which is the default).</p>
+<p>This angle style should not be used with SHAKE.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>, <a class="reference internal" href="angle_hybrid.html"><em>angle_hybrid</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="orsi"><strong>(Orsi)</strong> Orsi &amp; Essex, The ELBA force field for coarse-grain modeling of
+lipid membranes, PloS ONE 6(12): e28637, 2011.</p>
+<p id="allen"><strong>(Allen)</strong> Allen &amp; Tildesley, Computer Simulation of Liquids,
+Clarendon Press, Oxford, 1987.</p>
+</div>
+</div>
 
-<A NAME = "Orsi"></A>
 
-<P><B>(Orsi)</B> Orsi & Essex, The ELBA force field for coarse-grain modeling of 
-lipid membranes, PloS ONE 6(12): e28637, 2011.
-</P>
-<A NAME = "Allen"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Allen)</B> Allen & Tildesley, Computer Simulation of Liquids,
-Clarendon Press, Oxford, 1987.
-</P>
-</HTML>
+  <hr/>
+
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+    <p>
+        &copy; Copyright .
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diff --git a/doc/angle_fourier.html b/doc/angle_fourier.html
index 93d1b083de..cf373ae963 100644
--- a/doc/angle_fourier.html
+++ b/doc/angle_fourier.html
@@ -1,78 +1,250 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>angle_style fourier command 
-</H3>
-<H3>angle_style fourier/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>angle_style fourier 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<P>angle_style fourier
-angle_coeff 75.0 1.0 1.0 1.0
-</P>
-<P><B>Description:</B>
-</P>
-<P>The <I>fourier</I> angle style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/angle_fourier.jpg">
-</CENTER>
-<P>The following coefficients must be defined for each angle type via the
-<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI>K (energy)
-<LI>C0 (real)
-<LI>C1 (real)
-<LI>C2 (real) 
-</UL>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>angle_style fourier command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="angle-style-fourier-command">
+<span id="index-0"></span><h1>angle_style fourier command<a class="headerlink" href="#angle-style-fourier-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="angle-style-fourier-omp-command">
+<h1>angle_style fourier/omp command<a class="headerlink" href="#angle-style-fourier-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style fourier
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<p>angle_style fourier
+angle_coeff 75.0 1.0 1.0 1.0</p>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>fourier</em> angle style uses the potential</p>
+<img alt="_images/angle_fourier.jpg" class="align-center" src="_images/angle_fourier.jpg" />
+<p>The following coefficients must be defined for each angle type via the
+<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in the example above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li>K (energy)</li>
+<li>C0 (real)</li>
+<li>C1 (real)</li>
+<li>C2 (real)</li>
+</ul>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This angle style can only be used if LAMMPS was built with the
+USER_MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
+section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This angle style can only be used if LAMMPS was built with the
-USER_MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> 
-section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "angle_coeff.html">angle_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
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diff --git a/doc/angle_fourier_simple.html b/doc/angle_fourier_simple.html
index 732ee095cc..0960846c83 100644
--- a/doc/angle_fourier_simple.html
+++ b/doc/angle_fourier_simple.html
@@ -1,77 +1,249 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>angle_style fourier/simple command 
-</H3>
-<H3>angle_style fourier/simple/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>angle_style fourier/simple 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<P>angle_style fourier/simple
-angle_coeff 100.0 -1.0 1.0
-</P>
-<P><B>Description:</B>
-</P>
-<P>The <I>fourier/simple</I> angle style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/angle_fourier_simple.jpg">
-</CENTER>
-<P>The following coefficients must be defined for each angle type via the
-<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI>K (energy)
-<LI>c (real)
-<LI>n (real) 
-</UL>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>angle_style fourier/simple command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="angle-style-fourier-simple-command">
+<span id="index-0"></span><h1>angle_style fourier/simple command<a class="headerlink" href="#angle-style-fourier-simple-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="angle-style-fourier-simple-omp-command">
+<h1>angle_style fourier/simple/omp command<a class="headerlink" href="#angle-style-fourier-simple-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style fourier/simple
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<p>angle_style fourier/simple
+angle_coeff 100.0 -1.0 1.0</p>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>fourier/simple</em> angle style uses the potential</p>
+<img alt="_images/angle_fourier_simple.jpg" class="align-center" src="_images/angle_fourier_simple.jpg" />
+<p>The following coefficients must be defined for each angle type via the
+<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in the example above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li>K (energy)</li>
+<li>c (real)</li>
+<li>n (real)</li>
+</ul>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This angle style can only be used if LAMMPS was built with the
+USER_MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
+section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This angle style can only be used if LAMMPS was built with the
-USER_MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> 
-section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "angle_coeff.html">angle_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
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+          </div>
+          <footer>
+  
+
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\ No newline at end of file
diff --git a/doc/angle_harmonic.html b/doc/angle_harmonic.html
index f5b02202ef..0a9c1d507a 100644
--- a/doc/angle_harmonic.html
+++ b/doc/angle_harmonic.html
@@ -1,84 +1,258 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+  
+  <title>angle_style harmonic command &mdash; LAMMPS 15 May 2015 version documentation</title>
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+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
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+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>angle_style harmonic command 
-</H3>
-<H3>angle_style harmonic/kk command 
-</H3>
-<H3>angle_style harmonic/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>angle_style harmonic 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>angle_style harmonic
-angle_coeff 1 300.0 107.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>harmonic</I> angle style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/angle_harmonic.jpg">
-</CENTER>
-<P>where theta0 is the equilibrium value of the angle, and K is a
-prefactor.  Note that the usual 1/2 factor is included in K.
-</P>
-<P>The following coefficients must be defined for each angle type via the
-<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI>K (energy/radian^2)
-<LI>theta0 (degrees) 
-</UL>
-<P>Theta0 is specified in degrees, but LAMMPS converts it to radians
-internally; hence the units of K are in energy/radian^2.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>angle_style harmonic command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="angle-style-harmonic-command">
+<span id="index-0"></span><h1>angle_style harmonic command<a class="headerlink" href="#angle-style-harmonic-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="angle-style-harmonic-kk-command">
+<h1>angle_style harmonic/kk command<a class="headerlink" href="#angle-style-harmonic-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="angle-style-harmonic-omp-command">
+<h1>angle_style harmonic/omp command<a class="headerlink" href="#angle-style-harmonic-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style harmonic
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style harmonic
+angle_coeff 1 300.0 107.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>harmonic</em> angle style uses the potential</p>
+<img alt="_images/angle_harmonic.jpg" class="align-center" src="_images/angle_harmonic.jpg" />
+<p>where theta0 is the equilibrium value of the angle, and K is a
+prefactor.  Note that the usual 1/2 factor is included in K.</p>
+<p>The following coefficients must be defined for each angle type via the
+<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in the example above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li>K (energy/radian^2)</li>
+<li>theta0 (degrees)</li>
+</ul>
+<p>Theta0 is specified in degrees, but LAMMPS converts it to radians
+internally; hence the units of K are in energy/radian^2.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+<p>This angle style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B> none
-</P>
-<P>This angle style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "angle_coeff.html">angle_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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diff --git a/doc/angle_hybrid.html b/doc/angle_hybrid.html
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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-
-
-<HR>
-
-<H3>angle_style hybrid command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>angle_style hybrid style1 style2 ... 
-</PRE>
-<UL><LI>style1,style2 = list of one or more angle styles 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>angle_style hybrid harmonic cosine
+      
+      <div class="wy-nav-content">
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+      
+    <li>angle_style hybrid command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
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+  <hr/>
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+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="angle-style-hybrid-command">
+<span id="index-0"></span><h1>angle_style hybrid command<a class="headerlink" href="#angle-style-hybrid-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style hybrid style1 style2 ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>style1,style2 = list of one or more angle styles</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style hybrid harmonic cosine
 angle_coeff 1 harmonic 80.0 30.0
-angle_coeff 2* cosine 50.0  
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>hybrid</I> style enables the use of multiple angle styles in one
+angle_coeff 2* cosine 50.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>hybrid</em> style enables the use of multiple angle styles in one
 simulation.  An angle style is assigned to each angle type.  For
 example, angles in a polymer flow (of angle type 1) could be computed
-with a <I>harmonic</I> potential and angles in the wall boundary (of angle
-type 2) could be computed with a <I>cosine</I> potential.  The assignment
-of angle type to style is made via the <A HREF = "angle_coeff.html">angle_coeff</A>
-command or in the data file.
-</P>
-<P>In the angle_coeff commands, the name of an angle style must be added
+with a <em>harmonic</em> potential and angles in the wall boundary (of angle
+type 2) could be computed with a <em>cosine</em> potential.  The assignment
+of angle type to style is made via the <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>
+command or in the data file.</p>
+<p>In the angle_coeff commands, the name of an angle style must be added
 after the angle type, with the remaining coefficients being those
 appropriate to that style.  In the example above, the 2 angle_coeff
-commands set angles of angle type 1 to be computed with a <I>harmonic</I>
+commands set angles of angle type 1 to be computed with a <em>harmonic</em>
 potential with coefficients 80.0, 30.0 for K, theta0.  All other angle
-types (2-N) are computed with a <I>cosine</I> potential with coefficient
-50.0 for K.
-</P>
-<P>If angle coefficients are specified in the data file read via the
-<A HREF = "read_data.html">read_data</A> command, then the same rule applies.
-E.g. "harmonic" or "cosine", must be added after the angle type, for each
-line in the "Angle Coeffs" section, e.g.
-</P>
-<PRE>Angle Coeffs 
-</PRE>
-<PRE>1 harmonic 80.0 30.0
+types (2-N) are computed with a <em>cosine</em> potential with coefficient
+50.0 for K.</p>
+<p>If angle coefficients are specified in the data file read via the
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command, then the same rule applies.
+E.g. &#8220;harmonic&#8221; or &#8220;cosine&#8221;, must be added after the angle type, for each
+line in the &#8220;Angle Coeffs&#8221; section, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>Angle Coeffs
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>1 harmonic 80.0 30.0
 2 cosine 50.0
-... 
-</PRE>
-<P>If <I>class2</I> is one of the angle hybrid styles, the same rule holds for
+...
+</pre></div>
+</div>
+<p>If <em>class2</em> is one of the angle hybrid styles, the same rule holds for
 specifying additional BondBond (and BondAngle) coefficients either via
-the input script or in the data file.  I.e. <I>class2</I> must be added to
+the input script or in the data file.  I.e. <em>class2</em> must be added to
 each line after the angle type.  For lines in the BondBond (or
 BondAngle) section of the data file for angle types that are not
-<I>class2</I>, you must use an angle style of <I>skip</I> as a placeholder, e.g.
-</P>
-<PRE>BondBond Coeffs 
-</PRE>
-<PRE>1 skip
+<em>class2</em>, you must use an angle style of <em>skip</em> as a placeholder, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>BondBond Coeffs
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>1 skip
 2 class2 3.6512 1.0119 1.0119
-... 
-</PRE>
-<P>Note that it is not necessary to use the angle style <I>skip</I> in the
+...
+</pre></div>
+</div>
+<p>Note that it is not necessary to use the angle style <em>skip</em> in the
 input script, since BondBond (or BondAngle) coefficients need not be
-specified at all for angle types that are not <I>class2</I>.
-</P>
-<P>An angle style of <I>none</I> with no additional coefficients can be used
+specified at all for angle types that are not <em>class2</em>.</p>
+<p>An angle style of <em>none</em> with no additional coefficients can be used
 in place of an angle style, either in a input script angle_coeff
 command or in the data file, if you desire to turn off interactions
-for specific angle types.
-</P>
-<HR>
+for specific angle types.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This angle style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
+<p>Unlike other angle styles, the hybrid angle style does not store angle
+coefficient info for individual sub-styles in a <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Thus when retarting a simulation from a restart
+file, you need to re-specify angle_coeff commands.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This angle style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-</P>
-<P>Unlike other angle styles, the hybrid angle style does not store angle
-coefficient info for individual sub-styles in a <A HREF = "restart.html">binary restart
-files</A>.  Thus when retarting a simulation from a restart
-file, you need to re-specify angle_coeff commands.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "angle_coeff.html">angle_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
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diff --git a/doc/angle_none.html b/doc/angle_none.html
index a589bcc7c2..80bb96e150 100644
--- a/doc/angle_none.html
+++ b/doc/angle_none.html
@@ -1,34 +1,218 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>angle_style none command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>angle_style none 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>angle_style none 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Using an angle style of none means angle forces are not computed, even
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>angle_style none command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="angle-style-none-command">
+<span id="index-0"></span><h1>angle_style none command<a class="headerlink" href="#angle-style-none-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style none
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style none
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Using an angle style of none means angle forces are not computed, even
 if triplets of angle atoms were listed in the data file read by the
-<A HREF = "read_data.html">read_data</A> command.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+<p><strong>Related commands:</strong> none</p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
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diff --git a/doc/angle_quartic.html b/doc/angle_quartic.html
index 9618b3d7f8..c2b09b06bc 100644
--- a/doc/angle_quartic.html
+++ b/doc/angle_quartic.html
@@ -1,84 +1,256 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>angle_style quartic command 
-</H3>
-<H3>angle_style quartic/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>angle_style quartic 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>angle_style quartic
-angle_coeff 1 129.1948 56.8726 -25.9442 -14.2221 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>quartic</I> angle style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/angle_quartic.jpg">
-</CENTER>
-<P>where theta0 is the equilibrium value of the angle, and K is a
-prefactor.  Note that the usual 1/2 factor is included in K.
-</P>
-<P>The following coefficients must be defined for each angle type via the
-<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI>theta0 (degrees)
-<LI>K2 (energy/radian^2)
-<LI>K3 (energy/radian^3)
-<LI>K4 (energy/radian^4) 
-</UL>
-<P>Theta0 is specified in degrees, but LAMMPS converts it to radians
-internally; hence the units of K are in energy/radian^2.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+      
+      <div class="wy-nav-content">
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+  <ul class="wy-breadcrumbs">
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+      
+    <li>angle_style quartic command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
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+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="angle-style-quartic-command">
+<span id="index-0"></span><h1>angle_style quartic command<a class="headerlink" href="#angle-style-quartic-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="angle-style-quartic-omp-command">
+<h1>angle_style quartic/omp command<a class="headerlink" href="#angle-style-quartic-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style quartic
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style quartic
+angle_coeff 1 129.1948 56.8726 -25.9442 -14.2221
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>quartic</em> angle style uses the potential</p>
+<img alt="_images/angle_quartic.jpg" class="align-center" src="_images/angle_quartic.jpg" />
+<p>where theta0 is the equilibrium value of the angle, and K is a
+prefactor.  Note that the usual 1/2 factor is included in K.</p>
+<p>The following coefficients must be defined for each angle type via the
+<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in the example above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li>theta0 (degrees)</li>
+<li>K2 (energy/radian^2)</li>
+<li>K3 (energy/radian^3)</li>
+<li>K4 (energy/radian^4)</li>
+</ul>
+<p>Theta0 is specified in degrees, but LAMMPS converts it to radians
+internally; hence the units of K are in energy/radian^2.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This angle style can only be used if LAMMPS was built with the
+USER_MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
+section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This angle style can only be used if LAMMPS was built with the
-USER_MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> 
-section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "angle_coeff.html">angle_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
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diff --git a/doc/angle_sdk.html b/doc/angle_sdk.html
index fa1b5f37dc..a6df98ce5e 100644
--- a/doc/angle_sdk.html
+++ b/doc/angle_sdk.html
@@ -1,64 +1,242 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+        
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>angle_style sdk command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>angle_style sdk 
-</PRE>
-<PRE>angle_style sdk/omp 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>angle_style sdk
-angle_coeff 1 300.0 107.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>sdk</I> angle style is a combination of the harmonic angle potential,
-</P>
-<CENTER><IMG SRC = "Eqs/angle_harmonic.jpg">
-</CENTER>
-<P>where theta0 is the equilibrium value of the angle and K a prefactor,
-with the <I>repulsive</I> part of the non-bonded <I>lj/sdk</I> pair style
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>angle_style sdk command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="angle-style-sdk-command">
+<span id="index-0"></span><h1>angle_style sdk command<a class="headerlink" href="#angle-style-sdk-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style sdk
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>angle_style sdk/omp
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style sdk
+angle_coeff 1 300.0 107.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>sdk</em> angle style is a combination of the harmonic angle potential,</p>
+<img alt="_images/angle_harmonic.jpg" class="align-center" src="_images/angle_harmonic.jpg" />
+<p>where theta0 is the equilibrium value of the angle and K a prefactor,
+with the <em>repulsive</em> part of the non-bonded <em>lj/sdk</em> pair style
 between the atoms 1 and 3.  This angle potential is intended for
 coarse grained MD simulations with the CMM parametrization using the
-<A HREF = "pair_sdk.html">pair_style lj/sdk</A>.  Relative to the pair_style
-<I>lj/sdk</I>, however, the energy is shifted by <I>epsilon</I>, to avoid sudden
-jumps.  Note that the usual 1/2 factor is included in K.
-</P>
-<P>The following coefficients must be defined for each angle type via the
-<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above:
-</P>
-<UL><LI>K (energy/radian^2)
-<LI>theta0 (degrees) 
-</UL>
-<P>Theta0 is specified in degrees, but LAMMPS converts it to radians
+<a class="reference internal" href="pair_sdk.html"><em>pair_style lj/sdk</em></a>.  Relative to the pair_style
+<em>lj/sdk</em>, however, the energy is shifted by <em>epsilon</em>, to avoid sudden
+jumps.  Note that the usual 1/2 factor is included in K.</p>
+<p>The following coefficients must be defined for each angle type via the
+<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in the example above:</p>
+<ul class="simple">
+<li>K (energy/radian^2)</li>
+<li>theta0 (degrees)</li>
+</ul>
+<p>Theta0 is specified in degrees, but LAMMPS converts it to radians
 internally; hence the units of K are in energy/radian^2.
-The also required <I>lj/sdk</I> parameters will be extracted automatically
-from the pair_style.
-</P>
-<P><B>Restrictions:</B> 
-</P>
-<P>This angle style can only be used if LAMMPS was built with the
-USER-CG-CMM package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "angle_coeff.html">angle_coeff</A>, <A HREF = "angle_harmonic.html">angle_style
-harmonic</A>, <A HREF = "pair_sdk.html">pair_style lj/sdk</A>,
-<A HREF = "pair_sdk.html">pair_style lj/sdk/coul/long</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+The also required <em>lj/sdk</em> parameters will be extracted automatically
+from the pair_style.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This angle style can only be used if LAMMPS was built with the
+USER-CG-CMM package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>, <a class="reference internal" href="angle_harmonic.html"><em>angle_style harmonic</em></a>, <a class="reference internal" href="pair_sdk.html"><em>pair_style lj/sdk</em></a>,
+<a class="reference internal" href="pair_sdk.html"><em>pair_style lj/sdk/coul/long</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
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diff --git a/doc/angle_style.html b/doc/angle_style.html
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+++ b/doc/angle_style.html
@@ -1,100 +1,277 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>angle_style command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>angle_style style 
-</PRE>
-<UL><LI>style = <I>none</I> or <I>hybrid</I> or <I>charmm</I> or <I>class2</I> or <I>cosine</I> or         <I>cosine/squared</I> or <I>harmonic</I> 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>angle_style harmonic
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>angle_style command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="angle-style-command">
+<span id="index-0"></span><h1>angle_style command<a class="headerlink" href="#angle-style-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style style
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>none</em> or <em>hybrid</em> or <em>charmm</em> or <em>class2</em> or <em>cosine</em> or         <em>cosine/squared</em> or <em>harmonic</em></li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style harmonic
 angle_style charmm
-angle_style hybrid harmonic cosine 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Set the formula(s) LAMMPS uses to compute angle interactions between
+angle_style hybrid harmonic cosine
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Set the formula(s) LAMMPS uses to compute angle interactions between
 triplets of atoms, which remain in force for the duration of the
 simulation.  The list of angle triplets is read in by a
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A> command
-from a data or restart file.
-</P>
-<P>Hybrid models where angles are computed using different angle
-potentials can be setup using the <I>hybrid</I> angle style.
-</P>
-<P>The coefficients associated with a angle style can be specified in a
-data or restart file or via the <A HREF = "angle_coeff.html">angle_coeff</A> command.
-</P>
-<P>All angle potentials store their coefficient data in binary restart
-files which means angle_style and <A HREF = "angle_coeff.html">angle_coeff</A>
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command
+from a data or restart file.</p>
+<p>Hybrid models where angles are computed using different angle
+potentials can be setup using the <em>hybrid</em> angle style.</p>
+<p>The coefficients associated with a angle style can be specified in a
+data or restart file or via the <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command.</p>
+<p>All angle potentials store their coefficient data in binary restart
+files which means angle_style and <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>
 commands do not need to be re-specified in an input script that
-restarts a simulation.  See the <A HREF = "read_restart.html">read_restart</A>
+restarts a simulation.  See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
 command for details on how to do this.  The one exception is that
-angle_style <I>hybrid</I> only stores the list of sub-styles in the restart
-file; angle coefficients need to be re-specified.
-</P>
-<P>IMPORTANT NOTE: When both an angle and pair style is defined, the
-<A HREF = "special_bonds.html">special_bonds</A> command often needs to be used to
+angle_style <em>hybrid</em> only stores the list of sub-styles in the restart
+file; angle coefficients need to be re-specified.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">When both an angle and pair style is defined, the
+<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command often needs to be used to
 turn off (or weight) the pairwise interaction that would otherwise
-exist between 3 bonded atoms.
-</P>
-<P>In the formulas listed for each angle style, <I>theta</I> is the angle
-between the 3 atoms in the angle.
-</P>
-<HR>
-
-<P>Here is an alphabetic list of angle styles defined in LAMMPS.  Click on
+exist between 3 bonded atoms.</p>
+</div>
+<p>In the formulas listed for each angle style, <em>theta</em> is the angle
+between the 3 atoms in the angle.</p>
+<hr class="docutils" />
+<p>Here is an alphabetic list of angle styles defined in LAMMPS.  Click on
 the style to display the formula it computes and coefficients
-specified by the associated <A HREF = "angle_coeff.html">angle_coeff</A> command.
-</P>
-<P>Note that there are also additional angle styles submitted by users
+specified by the associated <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command.</p>
+<p>Note that there are also additional angle styles submitted by users
 which are included in the LAMMPS distribution.  The list of these with
-links to the individual styles are given in the angle section of <A HREF = "Section_commands.html#cmd_5">this
-page</A>.
-</P>
-<UL><LI><A HREF = "angle_none.html">angle_style none</A> - turn off angle interactions
-<LI><A HREF = "angle_hybrid.html">angle_style hybrid</A> - define multiple styles of angle interactions 
-</UL>
-<UL><LI><A HREF = "angle_charmm.html">angle_style charmm</A> - CHARMM angle
-<LI><A HREF = "angle_class2.html">angle_style class2</A> - COMPASS (class 2) angle
-<LI><A HREF = "angle_cosine.html">angle_style cosine</A> - cosine angle potential
-<LI><A HREF = "angle_cosine_delta.html">angle_style cosine/delta</A> - difference of cosines angle potential
-<LI><A HREF = "angle_cosine_periodic.html">angle_style cosine/periodic</A> - DREIDING angle
-<LI><A HREF = "angle_cosine_squared.html">angle_style cosine/squared</A> - cosine squared angle potential
-<LI><A HREF = "angle_harmonic.html">angle_style harmonic</A> - harmonic angle
-<LI><A HREF = "angle_table.html">angle_style table</A> - tabulated by angle 
-</UL>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>Angle styles can only be set for atom_styles that allow angles to be
-defined.
-</P>
-<P>Most angle styles are part of the MOLECULE package.  They are only
-enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
+links to the individual styles are given in the angle section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
+<ul class="simple">
+<li><a class="reference internal" href="angle_none.html"><em>angle_style none</em></a> - turn off angle interactions</li>
+<li><a class="reference internal" href="angle_hybrid.html"><em>angle_style hybrid</em></a> - define multiple styles of angle interactions</li>
+<li><a class="reference internal" href="angle_charmm.html"><em>angle_style charmm</em></a> - CHARMM angle</li>
+<li><a class="reference internal" href="angle_class2.html"><em>angle_style class2</em></a> - COMPASS (class 2) angle</li>
+<li><a class="reference internal" href="angle_cosine.html"><em>angle_style cosine</em></a> - cosine angle potential</li>
+<li><a class="reference internal" href="angle_cosine_delta.html"><em>angle_style cosine/delta</em></a> - difference of cosines angle potential</li>
+<li><a class="reference internal" href="angle_cosine_periodic.html"><em>angle_style cosine/periodic</em></a> - DREIDING angle</li>
+<li><a class="reference internal" href="angle_cosine_squared.html"><em>angle_style cosine/squared</em></a> - cosine squared angle potential</li>
+<li><a class="reference internal" href="angle_harmonic.html"><em>angle_style harmonic</em></a> - harmonic angle</li>
+<li><a class="reference internal" href="angle_table.html"><em>angle_style table</em></a> - tabulated by angle</li>
+</ul>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>Angle styles can only be set for atom_styles that allow angles to be
+defined.</p>
+<p>Most angle styles are part of the MOLECULE package.  They are only
+enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.
 The doc pages for individual bond potentials tell if it is part of a
-package.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "angle_coeff.html">angle_coeff</A>
-</P>
-<P><B>Default:</B>
-</P>
-<PRE>angle_style none 
-</PRE>
-</HTML>
+package.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style none
+</pre></div>
+</div>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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+            VERSION:'15 May 2015 version',
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diff --git a/doc/angle_table.html b/doc/angle_table.html
index 9f136cd2df..2b98e033e2 100644
--- a/doc/angle_table.html
+++ b/doc/angle_table.html
@@ -1,91 +1,206 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>angle_style table command 
-</H3>
-<H3>angle_style table/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>angle_style table style N 
-</PRE>
-<UL><LI>style = <I>linear</I> or <I>spline</I> = method of interpolation
-<LI>N = use N values in table 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>angle_style table linear 1000
-angle_coeff 3 file.table ENTRY1 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>table</I> creates interpolation tables of length <I>N</I> from angle
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>angle_style table command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="angle-style-table-command">
+<span id="index-0"></span><h1>angle_style table command<a class="headerlink" href="#angle-style-table-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="angle-style-table-omp-command">
+<h1>angle_style table/omp command<a class="headerlink" href="#angle-style-table-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style table style N
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>linear</em> or <em>spline</em> = method of interpolation</li>
+<li>N = use N values in table</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>angle_style table linear 1000
+angle_coeff 3 file.table ENTRY1
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>table</em> creates interpolation tables of length <em>N</em> from angle
 potential and derivative values listed in a file(s) as a function of
-angle The files are read by the <A HREF = "angle_coeff.html">angle_coeff</A>
-command.
-</P>
-<P>The interpolation tables are created by fitting cubic splines to the
+angle The files are read by the <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>
+command.</p>
+<p>The interpolation tables are created by fitting cubic splines to the
 file values and interpolating energy and derivative values at each of
-<I>N</I> angles.  During a simulation, these tables are used to interpolate
+<em>N</em> angles.  During a simulation, these tables are used to interpolate
 energy and force values on individual atoms as needed.  The
-interpolation is done in one of 2 styles: <I>linear</I> or <I>spline</I>.
-</P>
-<P>For the <I>linear</I> style, the angle is used to find 2 surrounding table
+interpolation is done in one of 2 styles: <em>linear</em> or <em>spline</em>.</p>
+<p>For the <em>linear</em> style, the angle is used to find 2 surrounding table
 values from which an energy or its derivative is computed by linear
-interpolation.
-</P>
-<P>For the <I>spline</I> style, a cubic spline coefficients are computed and
-stored at each of the <I>N</I> values in the table.  The angle is used to
+interpolation.</p>
+<p>For the <em>spline</em> style, a cubic spline coefficients are computed and
+stored at each of the <em>N</em> values in the table.  The angle is used to
 find the appropriate set of coefficients which are used to evaluate a
-cubic polynomial which computes the energy or derivative.
-</P>
-<P>The following coefficients must be defined for each angle type via the
-<A HREF = "angle_coeff.html">angle_coeff</A> command as in the example above.
-</P>
-<UL><LI>filename
-<LI>keyword 
-</UL>
-<P>The filename specifies a file containing tabulated energy and
+cubic polynomial which computes the energy or derivative.</p>
+<p>The following coefficients must be defined for each angle type via the
+<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command as in the example above.</p>
+<ul class="simple">
+<li>filename</li>
+<li>keyword</li>
+</ul>
+<p>The filename specifies a file containing tabulated energy and
 derivative values.  The keyword specifies a section of the file.  The
-format of this file is described below.
-</P>
-<HR>
-
-<P>The format of a tabulated file is as follows (without the
-parenthesized comments):
-</P>
-<PRE># Angle potential for harmonic (one or more comment or blank lines) 
-</PRE>
-<PRE>HAM                           (keyword is the first text on line)
+format of this file is described below.</p>
+<hr class="docutils" />
+<p>The format of a tabulated file is as follows (without the
+parenthesized comments):</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="c"># Angle potential for harmonic (one or more comment or blank lines)</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>HAM                           (keyword is the first text on line)
 N 181 FP 0 0 EQ 90.0          (N, FP, EQ parameters)
                               (blank line)
 N 181 FP 0 0                  (N, FP parameters)
 1 0.0 200.5 2.5               (index, angle, energy, derivative)
 2 1.0 198.0 2.5
 ...
-181 180.0 0.0 0.0 
-</PRE>
-<P>A section begins with a non-blank line whose 1st character is not a
-"#"; blank lines or lines starting with "#" can be used as comments
+181 180.0 0.0 0.0
+</pre></div>
+</div>
+<p>A section begins with a non-blank line whose 1st character is not a
+&#8220;#&#8221;; blank lines or lines starting with &#8220;#&#8221; can be used as comments
 between sections.  The first line begins with a keyword which
 identifies the section.  The line can contain additional text, but the
 initial text must match the argument specified in the
-<A HREF = "angle_coeff.html">angle_coeff</A> command.  The next line lists (in any
+<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command.  The next line lists (in any
 order) one or more parameters for the table.  Each parameter is a
-keyword followed by one or more numeric values.
-</P>
-<P>The parameter "N" is required and its value is the number of table
-entries that follow.  Note that this may be different than the <I>N</I>
-specified in the <A HREF = "angle_style.html">angle_style table</A> command.  Let
-Ntable = <I>N</I> in the angle_style command, and Nfile = "N" in the
+keyword followed by one or more numeric values.</p>
+<p>The parameter &#8220;N&#8221; is required and its value is the number of table
+entries that follow.  Note that this may be different than the <em>N</em>
+specified in the <a class="reference internal" href="angle_style.html"><em>angle_style table</em></a> command.  Let
+Ntable = <em>N</em> in the angle_style command, and Nfile = &#8220;N&#8221; in the
 tabulated file.  What LAMMPS does is a preliminary interpolation by
 creating splines using the Nfile tabulated values as nodal points.  It
 uses these to interpolate as needed to generate energy and derivative
@@ -94,21 +209,17 @@ Ntable are then used as described above, when computing energy and
 force for individual angles and their atoms.  This means that if you
 want the interpolation tables of length Ntable to match exactly what
 is in the tabulated file (with effectively no preliminary
-interpolation), you should set Ntable = Nfile.
-</P>
-<P>The "FP" parameter is optional.  If used, it is followed by two values
+interpolation), you should set Ntable = Nfile.</p>
+<p>The &#8220;FP&#8221; parameter is optional.  If used, it is followed by two values
 fplo and fphi, which are the 2nd derivatives at the innermost and
 outermost angle settings.  These values are needed by the spline
-construction routines.  If not specified by the "FP" parameter, they
+construction routines.  If not specified by the &#8220;FP&#8221; parameter, they
 are estimated (less accurately) by the first two and last two
-derivative values in the table.
-</P>
-<P>The "EQ" parameter is also optional.  If used, it is followed by a the
-equilibrium angle value, which is used, for example, by the <A HREF = "fix_shake.html">fix
-shake</A> command.  If not used, the equilibrium angle is
-set to 180.0.
-</P>
-<P>Following a blank line, the next N lines list the tabulated values.
+derivative values in the table.</p>
+<p>The &#8220;EQ&#8221; parameter is also optional.  If used, it is followed by a the
+equilibrium angle value, which is used, for example, by the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command.  If not used, the equilibrium angle is
+set to 180.0.</p>
+<p>Following a blank line, the next N lines list the tabulated values.
 On each line, the 1st value is the index from 1 to N, the 2nd value is
 the angle value (in degrees), the 3rd value is the energy (in energy
 units), and the 4th is -dE/d(theta) (also in energy units).  The 3rd
@@ -117,47 +228,100 @@ angle.  The last term is the derivative of the energy with respect to
 the angle (in degrees, not radians).  Thus the units of the last term
 are still energy, not force.  The angle values must increase from one
 line to the next.  The angle values must also begin with 0.0 and end
-with 180.0, i.e. span the full range of possible angles.
-</P>
-<P>Note that one file can contain many sections, each with a tabulated
+with 180.0, i.e. span the full range of possible angles.</p>
+<p>Note that one file can contain many sections, each with a tabulated
 potential.  LAMMPS reads the file section by section until it finds
-one that matches the specified keyword.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+one that matches the specified keyword.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This angle style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This angle style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "angle_coeff.html">angle_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
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\ No newline at end of file
diff --git a/doc/atom_modify.html b/doc/atom_modify.html
index 7dc0ab5a74..3feff05e51 100644
--- a/doc/atom_modify.html
+++ b/doc/atom_modify.html
@@ -1,179 +1,343 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS  
-Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
+  <meta charset="utf-8">
+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
+  <title>atom_modify command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
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+  
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+  
+  
+    
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+  
+    <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
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+    <link rel="stylesheet" href="_static/sphinxcontrib-images/LightBox2/lightbox2/css/lightbox.css" type="text/css" />
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+
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+        
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+        
+
+        
+        </a>
+
+        
+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
+    <input type="hidden" name="check_keywords" value="yes" />
+    <input type="hidden" name="area" value="default" />
+  </form>
+</div>
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+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>atom_modify command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>atom_modify keyword values ... 
-</PRE>
-<UL><LI>one or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>id</I> or <I>map</I> or <I>first</I> or <I>sort</I> 
-
-<PRE>   <I>id</I> value = <I>yes</I> or <I>no</I>
-   <I>map</I> value = <I>array</I> or <I>hash</I>
-   <I>first</I> value = group-ID = group whose atoms will appear first in internal atom lists
-   <I>sort</I> values = Nfreq binsize
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>atom_modify command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="atom-modify-command">
+<span id="index-0"></span><h1>atom_modify command<a class="headerlink" href="#atom-modify-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>atom_modify keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>one or more keyword/value pairs may be appended</li>
+<li>keyword = <em>id</em> or <em>map</em> or <em>first</em> or <em>sort</em></li>
+</ul>
+<pre class="literal-block">
+<em>id</em> value = <em>yes</em> or <em>no</em>
+   <em>map</em> value = <em>array</em> or <em>hash</em>
+   <em>first</em> value = group-ID = group whose atoms will appear first in internal atom lists
+   <em>sort</em> values = Nfreq binsize
      Nfreq = sort atoms spatially every this many time steps
-     binsize = bin size for spatial sorting (distance units) 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>atom_modify map hash
+     binsize = bin size for spatial sorting (distance units)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>atom_modify map hash
 atom_modify map array sort 10000 2.0
-atom_modify first colloid 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Modify certain attributes of atoms defined and stored within LAMMPS,
-in addition to what is specified by the <A HREF = "atom_style.html">atom_style</A>
-command.  The <I>id</I> and <I>map</I> keywords must be specified before a
-simulation box is defined; other keywords can be specified any time.
-</P>
-<P>The <I>id</I> keyword determines whether non-zero atom IDs can be assigned
-to each atom.  If the value is <I>yes</I>, which is the default, IDs are
-assigned, whether you use the <A HREF = "create_atoms.html">create atoms</A> or
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands to initialize atoms.  If the value is <I>no</I> the IDs for all
-atoms are assumed to be 0.
-</P>
-<P>If atom IDs are used, they must all be positive integers.  They should
+atom_modify first colloid
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Modify certain attributes of atoms defined and stored within LAMMPS,
+in addition to what is specified by the <a class="reference internal" href="atom_style.html"><em>atom_style</em></a>
+command.  The <em>id</em> and <em>map</em> keywords must be specified before a
+simulation box is defined; other keywords can be specified any time.</p>
+<p>The <em>id</em> keyword determines whether non-zero atom IDs can be assigned
+to each atom.  If the value is <em>yes</em>, which is the default, IDs are
+assigned, whether you use the <a class="reference internal" href="create_atoms.html"><em>create atoms</em></a> or
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands to initialize atoms.  If the value is <em>no</em> the IDs for all
+atoms are assumed to be 0.</p>
+<p>If atom IDs are used, they must all be positive integers.  They should
 also be unique, though LAMMPS does not check for this.  Typically they
 should also be consecutively numbered (from 1 to Natoms), though this
-is not required.  Molecular <A HREF = "atom_style.html">atom styles</A> are those
+is not required.  Molecular <a class="reference internal" href="atom_style.html"><em>atom styles</em></a> are those
 that store bond topology information (styles bond, angle, molecular,
 full).  These styles require atom IDs since the IDs are used to encode
 the topology.  Some other LAMMPS commands also require the use of atom
 IDs.  E.g. some many-body pair styles use them to avoid double
-computation of the I-J interaction between two atoms.
-</P>
-<P>The only reason not to use atom IDs is if you are running an atomic
+computation of the I-J interaction between two atoms.</p>
+<p>The only reason not to use atom IDs is if you are running an atomic
 simulation so large that IDs cannot be uniquely assigned.  For a
 default LAMMPS build this limit is 2^31 or about 2 billion atoms.
 However, even in this case, you can use 64-bit atom IDs, allowing 2^63
 or about 9e18 atoms, if you build LAMMPS with the - DLAMMPS_BIGBIG
-switch.  This is described in <A HREF = "Section_start.html#start_2">Section 2.2</A>
+switch.  This is described in <a class="reference internal" href="Section_start.html#start-2"><span>Section 2.2</span></a>
 of the manual.  If atom IDs are not used, they must be specified as 0
-for all atoms, e.g. in a data or restart file.
-</P>
-<P>The <I>map</I> keyword determines how atom ID lookup is done for molecular
+for all atoms, e.g. in a data or restart file.</p>
+<p>The <em>map</em> keyword determines how atom ID lookup is done for molecular
 atom styles.  Lookups are performed by bond (angle, etc) routines in
-LAMMPS to find the local atom index associated with a global atom ID.
-</P>
-<P>When the <I>array</I> value is used, each processor stores a lookup table
+LAMMPS to find the local atom index associated with a global atom ID.</p>
+<p>When the <em>array</em> value is used, each processor stores a lookup table
 of length N, where N is the largest atom ID in the system.  This is a
 fast, simple method for many simulations, but requires too much memory
-for large simulations.  The <I>hash</I> value uses a hash table to perform
-the lookups.  This can be slightly slower than the <I>array</I> method, but
+for large simulations.  The <em>hash</em> value uses a hash table to perform
+the lookups.  This can be slightly slower than the <em>array</em> method, but
 its memory cost is proportional to the number of atoms owned by a
 processor, i.e. N/P when N is the total number of atoms in the system
-and P is the number of processors.
-</P>
-<P>When this setting is not specified in your input script, LAMMPS
+and P is the number of processors.</p>
+<p>When this setting is not specified in your input script, LAMMPS
 creates a map, if one is needed, as an array or hash.  See the
 discussion of default values below for how LAMMPS chooses which kind
 of map to build.  Note that atomic systems do not normally need to
 create a map.  However, even in this case some LAMMPS commands will
 create a map to find atoms (and then destroy it), or require a
-permanent map.  An example of the former is the <A HREF = "velocity.html">velocity loop
-all</A> command, which uses a map when looping over all
+permanent map.  An example of the former is the <a class="reference internal" href="velocity.html"><em>velocity loop all</em></a> command, which uses a map when looping over all
 atoms and insuring the same velocity values are assigned to an atom
-ID, no matter which processor owns it.
-</P>
-<P>The <I>first</I> keyword allows a <A HREF = "group.html">group</A> to be specified whose
-atoms will be maintained as the first atoms in each processor's list
+ID, no matter which processor owns it.</p>
+<p>The <em>first</em> keyword allows a <a class="reference internal" href="group.html"><em>group</em></a> to be specified whose
+atoms will be maintained as the first atoms in each processor&#8217;s list
 of owned atoms.  This in only useful when the specified group is a
 small fraction of all the atoms, and there are other operations LAMMPS
 is performing that will be sped-up significantly by being able to loop
 over the smaller set of atoms.  Otherwise the reordering required by
-this option will be a net slow-down.  The <A HREF = "neigh_modify.html">neigh_modify
-include</A> and <A HREF = "comm_modify.html">comm_modify group</A>
+this option will be a net slow-down.  The <a class="reference internal" href="neigh_modify.html"><em>neigh_modify include</em></a> and <a class="reference internal" href="comm_modify.html"><em>comm_modify group</em></a>
 commands are two examples of commands that require this setting to
-work efficiently.  Several <A HREF = "fix.html">fixes</A>, most notably time
-integration fixes like <A HREF = "fix_nve.html">fix nve</A>, also take advantage of
+work efficiently.  Several <a class="reference internal" href="fix.html"><em>fixes</em></a>, most notably time
+integration fixes like <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, also take advantage of
 this setting if the group they operate on is the group specified by
-this command.  Note that specifying "all" as the group-ID effectively
-turns off the <I>first</I> option.
-</P>
-<P>It is OK to use the <I>first</I> keyword with a group that has not yet been
+this command.  Note that specifying &#8220;all&#8221; as the group-ID effectively
+turns off the <em>first</em> option.</p>
+<p>It is OK to use the <em>first</em> keyword with a group that has not yet been
 defined, e.g. to use the atom_modify first command at the beginning of
 your input script.  LAMMPS does not use the group until a simullation
-is run.
-</P>
-<P>The <I>sort</I> keyword turns on a spatial sorting or reordering of atoms
-within each processor's sub-domain every <I>Nfreq</I> timesteps.  If
-<I>Nfreq</I> is set to 0, then sorting is turned off.  Sorting can improve
+is run.</p>
+<p>The <em>sort</em> keyword turns on a spatial sorting or reordering of atoms
+within each processor&#8217;s sub-domain every <em>Nfreq</em> timesteps.  If
+<em>Nfreq</em> is set to 0, then sorting is turned off.  Sorting can improve
 cache performance and thus speed-up a LAMMPS simulation, as discussed
-in a paper by <A HREF = "#Meloni">(Meloni)</A>.  Its efficacy depends on the problem
+in a paper by <a class="reference internal" href="#meloni"><span>(Meloni)</span></a>.  Its efficacy depends on the problem
 size (atoms/processor), how quickly the system becomes disordered, and
 various other factors.  As a general rule, sorting is typically more
 effective at speeding up simulations of liquids as opposed to solids.
-In tests we have done, the speed-up can range from zero to 3-4x.
-</P>
-<P>Reordering is peformed every <I>Nfreq</I> timesteps during a dynamics run
+In tests we have done, the speed-up can range from zero to 3-4x.</p>
+<p>Reordering is peformed every <em>Nfreq</em> timesteps during a dynamics run
 or iterations during a minimization.  More precisely, reordering
 occurs at the first reneighboring that occurs after the target
 timestep.  The reordering is performed locally by each processor,
-using bins of the specified <I>binsize</I>.  If <I>binsize</I> is set to 0.0,
-then a binsize equal to half the <A HREF = "neighbor.html">neighbor</A> cutoff
+using bins of the specified <em>binsize</em>.  If <em>binsize</em> is set to 0.0,
+then a binsize equal to half the <a class="reference internal" href="neighbor.html"><em>neighbor</em></a> cutoff
 distance (force cutoff plus skin distance) is used, which is a
 reasonable value.  After the atoms have been binned, they are
 reordered so that atoms in the same bin are adjacent to each other in
-the processor's 1d list of atoms.
-</P>
-<P>The goal of this procedure is for atoms to put atoms close to each
-other in the processor's one-dimensional list of atoms that are also
+the processor&#8217;s 1d list of atoms.</p>
+<p>The goal of this procedure is for atoms to put atoms close to each
+other in the processor&#8217;s one-dimensional list of atoms that are also
 near to each other spatially.  This can improve cache performance when
 pairwise intereractions and neighbor lists are computed.  Note that if
 bins are too small, there will be few atoms/bin.  Likewise if bins are
 too large, there will be many atoms/bin.  In both cases, the goal of
-cache locality will be undermined.
-</P>
-<P>IMPORTANT NOTE: Running a simulation with sorting on versus off should
+cache locality will be undermined.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Running a simulation with sorting on versus off should
 not change the simulation results in a statistical sense.  However, a
 different ordering will induce round-off differences, which will lead
 to diverging trajectories over time when comparing two simluations.
 Various commands, particularly those which use random numbers
-(e.g. <A HREF = "velocity.html">velocity create</A>, and <A HREF = "fix_langevin.html">fix
-langevin</A>), may generate (statistically identical)
+(e.g. <a class="reference internal" href="velocity.html"><em>velocity create</em></a>, and <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>), may generate (statistically identical)
 results which depend on the order in which atoms are processed.  The
-order of atoms in a <A HREF = "dump.html">dump</A> file will also typically change
-if sorting is enabled.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>The <I>first</I> and <I>sort</I> options cannot be used together.  Since sorting
-is on by default, it will be turned off if the <I>first</I> keyword is
-used with a group-ID that is not "all".
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><B>Default:</B>
-</P>
-<P>By default, <I>id</I> is yes.  By default, atomic systems (no bond topology  
-info) do not use a map.  For molecular systems (with bond topology  
-info), a map is used.  The default map style is array if no atom ID is  
-larger than 1 million, otherwise the default is hash.  By default, a  
-"first" group is not defined.  By default, sorting is enabled with a  
-frequency of 1000 and a binsize of 0.0, which means the neighbor  
-cutoff will be used to set the bin size.
-</P>
-<HR>
+order of atoms in a <a class="reference internal" href="dump.html"><em>dump</em></a> file will also typically change
+if sorting is enabled.</p>
+</div>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>The <em>first</em> and <em>sort</em> options cannot be used together.  Since sorting
+is on by default, it will be turned off if the <em>first</em> keyword is
+used with a group-ID that is not &#8220;all&#8221;.</p>
+<p><strong>Related commands:</strong> none</p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>By default, <em>id</em> is yes.  By default, atomic systems (no bond topology
+info) do not use a map.  For molecular systems (with bond topology
+info), a map is used.  The default map style is array if no atom ID is
+larger than 1 million, otherwise the default is hash.  By default, a
+&#8220;first&#8221; group is not defined.  By default, sorting is enabled with a
+frequency of 1000 and a binsize of 0.0, which means the neighbor
+cutoff will be used to set the bin size.</p>
+<hr class="docutils" />
+<p id="meloni"><strong>(Meloni)</strong> Meloni, Rosati and Colombo, J Chem Phys, 126, 121102 (2007).</p>
+</div>
+</div>
 
-<A NAME = "Meloni"></A>
 
-<P><B>(Meloni)</B> Meloni, Rosati and Colombo, J Chem Phys, 126, 121102 (2007).
-</P>
-</HTML>
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diff --git a/doc/atom_style.html b/doc/atom_style.html
index 6c690b135f..a335d9a186 100644
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+++ b/doc/atom_style.html
@@ -1,268 +1,472 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>atom_style command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>atom_style style args 
-</PRE>
-<UL><LI>style = <I>angle</I> or <I>atomic</I> or <I>body</I> or <I>bond</I> or <I>charge</I> or <I>dipole</I> or         <I>electron</I> or <I>ellipsoid</I> or <I>full</I> or <I>line</I> or <I>meso</I> or 	<I>molecular</I> or <I>peri</I> or <I>sphere</I> or <I>tri</I> or <I>template</I> or <I>hybrid</I> 
-
-<PRE>  args = none for any style except <I>body</I> and <I>hybrid</I>
-  <I>body</I> args = bstyle bstyle-args
+      
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+      
+    <li>atom_style command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="atom-style-command">
+<span id="index-0"></span><h1>atom_style command<a class="headerlink" href="#atom-style-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>atom_style style args
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>angle</em> or <em>atomic</em> or <em>body</em> or <em>bond</em> or <em>charge</em> or <em>dipole</em> or         <em>electron</em> or <em>ellipsoid</em> or <em>full</em> or <em>line</em> or <em>meso</em> or         <em>molecular</em> or <em>peri</em> or <em>sphere</em> or <em>tri</em> or <em>template</em> or <em>hybrid</em></li>
+</ul>
+<pre class="literal-block">
+args = none for any style except <em>body</em> and <em>hybrid</em>
+  <em>body</em> args = bstyle bstyle-args
     bstyle = style of body particles
     bstyle-args = additional arguments specific to the bstyle
-                  see the <A HREF = "body.html">body</A> doc page for details
-  <I>template</I> args = template-ID
-    template-ID = ID of molecule template specified in a separate <A HREF = "molecule.html">molecule</A> command
-  <I>hybrid</I> args = list of one or more sub-styles, each with their args 
-</PRE>
-<LI>accelerated styles (with same args) = <I>angle/cuda</I> or <I>angle/kk</I> or <I>atomic/cuda</I> or <I>atomic/kk</I> or <I>bond/kk</I> or <I>charge/cuda</I> or <I>charge/kk</I> or <I>full/cuda</I> or <I>full/kk</I> or <I>molecular/kk</I> 
-
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>atom_style atomic
+                  see the <a class="reference internal" href="body.html"><em>body</em></a> doc page for details
+  <em>template</em> args = template-ID
+    template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><em>molecule</em></a> command
+  <em>hybrid</em> args = list of one or more sub-styles, each with their args
+</pre>
+<ul class="simple">
+<li>accelerated styles (with same args) = <em>angle/cuda</em> or <em>angle/kk</em> or <em>atomic/cuda</em> or <em>atomic/kk</em> or <em>bond/kk</em> or <em>charge/cuda</em> or <em>charge/kk</em> or <em>full/cuda</em> or <em>full/kk</em> or <em>molecular/kk</em></li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>atom_style atomic
 atom_style bond
 atom_style full
 atom_style full/cuda
 atom_style body nparticle 2 10
 atom_style hybrid charge bond
 atom_style hybrid charge body nparticle 2 5
-atom_style template myMols 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define what style of atoms to use in a simulation.  This determines
+atom_style template myMols
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define what style of atoms to use in a simulation.  This determines
 what attributes are associated with the atoms.  This command must be
-used before a simulation is setup via a <A HREF = "read_data.html">read_data</A>,
-<A HREF = "read_restart.html">read_restart</A>, or <A HREF = "create_box.html">create_box</A>
-command.
-</P>
-<P>Once a style is assigned, it cannot be changed, so use a style general
-enough to encompass all attributes.  E.g. with style <I>bond</I>, angular
+used before a simulation is setup via a <a class="reference internal" href="read_data.html"><em>read_data</em></a>,
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a>, or <a class="reference internal" href="create_box.html"><em>create_box</em></a>
+command.</p>
+<p>Once a style is assigned, it cannot be changed, so use a style general
+enough to encompass all attributes.  E.g. with style <em>bond</em>, angular
 terms cannot be used or added later to the model.  It is OK to use a
-style more general than needed, though it may be slightly inefficient.
-</P>
-<P>The choice of style affects what quantities are stored by each atom,
+style more general than needed, though it may be slightly inefficient.</p>
+<p>The choice of style affects what quantities are stored by each atom,
 what quantities are communicated between processors to enable forces
 to be computed, and what quantities are listed in the data file read
-by the <A HREF = "read_data.html">read_data</A> command.
-</P>
-<P>These are the additional attributes of each style and the typical
+by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command.</p>
+<p>These are the additional attributes of each style and the typical
 kinds of physical systems they are used to model.  All styles store
 coordinates, velocities, atom IDs and types.  See the
-<A HREF = "read_data.html">read_data</A>, <A HREF = "create_atoms.html">create_atoms</A>, and
-<A HREF = "set.html">set</A> commands for info on how to set these various
-quantities.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD ><I>angle</I> </TD><TD > bonds and angles </TD><TD > bead-spring polymers with stiffness </TD></TR>
-<TR><TD ><I>atomic</I> </TD><TD > only the default values </TD><TD > coarse-grain liquids, solids, metals </TD></TR>
-<TR><TD ><I>body</I> </TD><TD > mass, inertia moments, quaternion, angular momentum </TD><TD > arbitrary bodies </TD></TR>
-<TR><TD ><I>bond</I> </TD><TD > bonds </TD><TD > bead-spring polymers </TD></TR>
-<TR><TD ><I>charge</I> </TD><TD > charge </TD><TD > atomic system with charges </TD></TR>
-<TR><TD ><I>dipole</I> </TD><TD > charge and dipole moment </TD><TD > system with dipolar particles </TD></TR>
-<TR><TD ><I>electron</I> </TD><TD > charge and spin and eradius </TD><TD > electronic force field </TD></TR>
-<TR><TD ><I>ellipsoid</I> </TD><TD > shape, quaternion, angular momentum </TD><TD > aspherical particles </TD></TR>
-<TR><TD ><I>full</I> </TD><TD > molecular + charge </TD><TD > bio-molecules </TD></TR>
-<TR><TD ><I>line</I> </TD><TD > end points, angular velocity </TD><TD > rigid bodies </TD></TR>
-<TR><TD ><I>meso</I> </TD><TD > rho, e, cv </TD><TD > SPH particles </TD></TR>
-<TR><TD ><I>molecular</I> </TD><TD > bonds, angles, dihedrals, impropers </TD><TD > uncharged molecules </TD></TR>
-<TR><TD ><I>peri</I> </TD><TD > mass, volume </TD><TD > mesocopic Peridynamic models </TD></TR>
-<TR><TD ><I>sphere</I> </TD><TD > diameter, mass, angular velocity </TD><TD > granular models </TD></TR>
-<TR><TD ><I>template</I> </TD><TD > template index, template atom </TD><TD > small molecules with fixed topology </TD></TR>
-<TR><TD ><I>tri</I> </TD><TD > corner points, angular momentum </TD><TD > rigid bodies </TD></TR>
-<TR><TD ><I>wavepacket</I> </TD><TD > charge, spin, eradius, etag, cs_re, cs_im </TD><TD > AWPMD 
-</TD></TR></TABLE></DIV>
-
-<P>IMPORTANT NOTE: It is possible to add some attributes, such as a
-molecule ID, to atom styles that do not have them via the <A HREF = "fix_property_atom.html">fix
-property/atom</A> command.  This command also
+<a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>, and
+<a class="reference internal" href="set.html"><em>set</em></a> commands for info on how to set these various
+quantities.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="13%" />
+<col width="50%" />
+<col width="36%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td><em>angle</em></td>
+<td>bonds and angles</td>
+<td>bead-spring polymers with stiffness</td>
+</tr>
+<tr class="row-even"><td><em>atomic</em></td>
+<td>only the default values</td>
+<td>coarse-grain liquids, solids, metals</td>
+</tr>
+<tr class="row-odd"><td><em>body</em></td>
+<td>mass, inertia moments, quaternion, angular momentum</td>
+<td>arbitrary bodies</td>
+</tr>
+<tr class="row-even"><td><em>bond</em></td>
+<td>bonds</td>
+<td>bead-spring polymers</td>
+</tr>
+<tr class="row-odd"><td><em>charge</em></td>
+<td>charge</td>
+<td>atomic system with charges</td>
+</tr>
+<tr class="row-even"><td><em>dipole</em></td>
+<td>charge and dipole moment</td>
+<td>system with dipolar particles</td>
+</tr>
+<tr class="row-odd"><td><em>electron</em></td>
+<td>charge and spin and eradius</td>
+<td>electronic force field</td>
+</tr>
+<tr class="row-even"><td><em>ellipsoid</em></td>
+<td>shape, quaternion, angular momentum</td>
+<td>aspherical particles</td>
+</tr>
+<tr class="row-odd"><td><em>full</em></td>
+<td>molecular + charge</td>
+<td>bio-molecules</td>
+</tr>
+<tr class="row-even"><td><em>line</em></td>
+<td>end points, angular velocity</td>
+<td>rigid bodies</td>
+</tr>
+<tr class="row-odd"><td><em>meso</em></td>
+<td>rho, e, cv</td>
+<td>SPH particles</td>
+</tr>
+<tr class="row-even"><td><em>molecular</em></td>
+<td>bonds, angles, dihedrals, impropers</td>
+<td>uncharged molecules</td>
+</tr>
+<tr class="row-odd"><td><em>peri</em></td>
+<td>mass, volume</td>
+<td>mesocopic Peridynamic models</td>
+</tr>
+<tr class="row-even"><td><em>sphere</em></td>
+<td>diameter, mass, angular velocity</td>
+<td>granular models</td>
+</tr>
+<tr class="row-odd"><td><em>template</em></td>
+<td>template index, template atom</td>
+<td>small molecules with fixed topology</td>
+</tr>
+<tr class="row-even"><td><em>tri</em></td>
+<td>corner points, angular momentum</td>
+<td>rigid bodies</td>
+</tr>
+<tr class="row-odd"><td><em>wavepacket</em></td>
+<td>charge, spin, eradius, etag, cs_re, cs_im</td>
+<td>AWPMD</td>
+</tr>
+</tbody>
+</table>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">It is possible to add some attributes, such as a
+molecule ID, to atom styles that do not have them via the <a class="reference internal" href="fix_property_atom.html"><em>fix property/atom</em></a> command.  This command also
 allows new custom attributes consisting of extra integer or
-floating-point values to be added to atoms.  See the <A HREF = "fix_property_atom.html">fix
-property/atom</A> doc page for examples of cases
+floating-point values to be added to atoms.  See the <a class="reference internal" href="fix_property_atom.html"><em>fix property/atom</em></a> doc page for examples of cases
 where this is useful and details on how to initialize, access, and
-output the custom values.
-</P>
-<P>All of the above styles define point particles, except the <I>sphere</I>,
-<I>ellipsoid</I>, <I>electron</I>, <I>peri</I>, <I>wavepacket</I>, <I>line</I>, <I>tri</I>, and
-<I>body</I> styles, which define finite-size particles.  See <A HREF = "Section_howto.html#howto_14">Section_howto
-14</A> for an overview of using finite-size
-particle models with LAMMPS.
-</P>
-<P>All of the point-particle styles assign mass to particles on a
-per-type basis, using the <A HREF = "mass.html">mass</A> command, The finite-size
+output the custom values.</p>
+</div>
+<p>All of the above styles define point particles, except the <em>sphere</em>,
+<em>ellipsoid</em>, <em>electron</em>, <em>peri</em>, <em>wavepacket</em>, <em>line</em>, <em>tri</em>, and
+<em>body</em> styles, which define finite-size particles.  See <a class="reference internal" href="Section_howto.html#howto-14"><span>Section_howto 14</span></a> for an overview of using finite-size
+particle models with LAMMPS.</p>
+<p>All of the point-particle styles assign mass to particles on a
+per-type basis, using the <a class="reference internal" href="mass.html"><em>mass</em></a> command, The finite-size
 particle styles assign mass to individual particles on a per-particle
-basis.
-</P>
-<P>For the <I>sphere</I> style, the particles are spheres and each stores a
-per-particle diameter and mass.  If the diameter > 0.0, the particle
+basis.</p>
+<p>For the <em>sphere</em> style, the particles are spheres and each stores a
+per-particle diameter and mass.  If the diameter &gt; 0.0, the particle
 is a finite-size sphere.  If the diameter = 0.0, it is a point
-particle.
-</P>
-<P>For the <I>ellipsoid</I> style, the particles are ellipsoids and each
+particle.</p>
+<p>For the <em>ellipsoid</em> style, the particles are ellipsoids and each
 stores a flag which indicates whether it is a finite-size ellipsoid or
 a point particle.  If it is an ellipsoid, it also stores a shape
 vector with the 3 diamters of the ellipsoid and a quaternion 4-vector
-with its orientation.
-</P>
-<P>For the <I>electron</I> style, the particles representing electrons are 3d
+with its orientation.</p>
+<p>For the <em>electron</em> style, the particles representing electrons are 3d
 Gaussians with a specified position and bandwidth or uncertainty in
-position, which is represented by the eradius = electron size.
-</P>
-<P>For the <I>peri</I> style, the particles are spherical and each stores a
-per-particle mass and volume.
-</P>
-<P>The <I>meso</I> style is for smoothed particle hydrodynamics (SPH)
+position, which is represented by the eradius = electron size.</p>
+<p>For the <em>peri</em> style, the particles are spherical and each stores a
+per-particle mass and volume.</p>
+<p>The <em>meso</em> style is for smoothed particle hydrodynamics (SPH)
 particles which store a density (rho), energy (e), and heat capacity
-(cv).
-</P>
-<P>The <I>wavepacket</I> style is similar to <I>electron</I>, but the electrons may
+(cv).</p>
+<p>The <em>wavepacket</em> style is similar to <em>electron</em>, but the electrons may
 consist of several Gaussian wave packets, summed up with coefficients
 cs= (cs_re,cs_im).  Each of the wave packets is treated as a separate
 particle in LAMMPS, wave packets belonging to the same electron must
-have identical <I>etag</I> values.
-</P>
-<P>For the <I>line</I> style, the particles are idealized line segments and
+have identical <em>etag</em> values.</p>
+<p>For the <em>line</em> style, the particles are idealized line segments and
 each stores a per-particle mass and length and orientation (i.e. the
-end points of the line segment).
-</P>
-<P>For the <I>tri</I> style, the particles are planar triangles and each
+end points of the line segment).</p>
+<p>For the <em>tri</em> style, the particles are planar triangles and each
 stores a per-particle mass and size and orientation (i.e. the corner
-points of the triangle).
-</P>
-<P>The <I>template</I> style allows molecular topolgy (bonds,angles,etc) to be
-defined via a molecule template using the <A HREF = "molecule.txt">molecule</A>
+points of the triangle).</p>
+<p>The <em>template</em> style allows molecular topolgy (bonds,angles,etc) to be
+defined via a molecule template using the <a class="reference external" href="molecule.txt">molecule</a>
 command.  The template stores one or more molecules with a single copy
 of the topology info (bonds,angles,etc) of each.  Individual atoms
 only store a template index and template atom to identify which
 molecule and which atom-within-the-molecule they represent.  Using the
-<I>template</I> style instead of the <I>bond</I>, <I>angle</I>, <I>molecular</I> styles
+<em>template</em> style instead of the <em>bond</em>, <em>angle</em>, <em>molecular</em> styles
 can save memory for systems comprised of a large number of small
 molecules, all of a single type (or small number of types).  See the
-paper by Grime and Voth, in <A HREF = "#Grime">(Grime)</A>, for examples of how this
-can be advantageous for large-scale coarse-grained systems.
-</P>
-<P>IMPORTANT NOTE: When using the <I>template</I> style with a <A HREF = "molecule.html">molecule
-template</A> that contains multiple molecules, you should
+paper by Grime and Voth, in <a class="reference internal" href="#grime"><span>(Grime)</span></a>, for examples of how this
+can be advantageous for large-scale coarse-grained systems.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">When using the <em>template</em> style with a <a class="reference internal" href="molecule.html"><em>molecule template</em></a> that contains multiple molecules, you should
 insure the atom types, bond types, angle_types, etc in all the
 molecules are consistent.  E.g. if one molecule represents H2O and
 another CO2, then you probably do not want each molecule file to
 define 2 atom types and a single bond type, because they will conflict
 with each other when a mixture system of H2O and CO2 molecules is
-defined, e.g. by the <A HREF = "read_data.html">read_data</A> command.  Rather the
+defined, e.g. by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command.  Rather the
 H2O molecule should define atom types 1 and 2, and bond type 1.  And
 the CO2 molecule should define atom types 3 and 4 (or atom types 3 and
-2 if a single oxygen type is desired), and bond type 2.
-</P>
-<P>For the <I>body</I> style, the particles are arbitrary bodies with internal
-attributes defined by the "style" of the bodies, which is specified by
-the <I>bstyle</I> argument.  Body particles can represent complex entities,
+2 if a single oxygen type is desired), and bond type 2.</p>
+</div>
+<p>For the <em>body</em> style, the particles are arbitrary bodies with internal
+attributes defined by the &#8220;style&#8221; of the bodies, which is specified by
+the <em>bstyle</em> argument.  Body particles can represent complex entities,
 such as surface meshes of discrete points, collections of
-sub-particles, deformable objects, etc.  
-</P>
-<P>The <A HREF = "body.html">body</A> doc page descibes the body styles LAMMPS
+sub-particles, deformable objects, etc.</p>
+<p>The <a class="reference internal" href="body.html"><em>body</em></a> doc page descibes the body styles LAMMPS
 currently supports, and provides more details as to the kind of body
 particles they represent.  For all styles, each body particle stores
 moments of inertia and a quaternion 4-vector, so that its orientation
-and position can be time integrated due to forces and torques.
-</P>
-<P>Note that there may be additional arguments required along with the
-<I>bstyle</I> specification, in the atom_style body command.  These
-arguments are described in the <A HREF = "body.html">body</A> doc page.
-</P>
-<HR>
-
-<P>Typically, simulations require only a single (non-hybrid) atom style.
+and position can be time integrated due to forces and torques.</p>
+<p>Note that there may be additional arguments required along with the
+<em>bstyle</em> specification, in the atom_style body command.  These
+arguments are described in the <a class="reference internal" href="body.html"><em>body</em></a> doc page.</p>
+<hr class="docutils" />
+<p>Typically, simulations require only a single (non-hybrid) atom style.
 If some atoms in the simulation do not have all the properties defined
 by a particular style, use the simplest style that defines all the
 needed properties by any atom.  For example, if some atoms in a
-simulation are charged, but others are not, use the <I>charge</I> style.
-If some atoms have bonds, but others do not, use the <I>bond</I> style.
-</P>
-<P>The only scenario where the <I>hybrid</I> style is needed is if there is no
+simulation are charged, but others are not, use the <em>charge</em> style.
+If some atoms have bonds, but others do not, use the <em>bond</em> style.</p>
+<p>The only scenario where the <em>hybrid</em> style is needed is if there is no
 single style which defines all needed properties of all atoms.  For
 example, if you want dipolar particles which will rotate due to
-torque, you would need to use "atom_style hybrid sphere dipole".  When
+torque, you would need to use &#8220;atom_style hybrid sphere dipole&#8221;.  When
 a hybrid style is used, atoms store and communicate the union of all
-quantities implied by the individual styles.
-</P>
-<P>When using the <I>hybrid</I> style, you cannot combine the <I>template</I> style
+quantities implied by the individual styles.</p>
+<p>When using the <em>hybrid</em> style, you cannot combine the <em>template</em> style
 with another molecular style that stores bond,angle,etc info on a
-per-atom basis.
-</P>
-<P>LAMMPS can be extended with new atom styles as well as new body
-styles; see <A HREF = "Section_modify.html">this section</A>.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I> or <I>kk</I> suffix are functionally the same as the
+per-atom basis.</p>
+<p>LAMMPS can be extended with new atom styles as well as new body
+styles; see <a class="reference internal" href="Section_modify.html"><em>this section</em></a>.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em> or <em>kk</em> suffix are functionally the same as the
 corresponding style without the suffix.  They have been optimized to
 run faster, depending on your available hardware, as discussed in
-<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.  The
+<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.  The
 accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.
-</P>
-<P>Note that other acceleration packages in LAMMPS, specifically the GPU,
+results, except for round-off and precision issues.</p>
+<p>Note that other acceleration packages in LAMMPS, specifically the GPU,
 USER-INTEL, USER-OMP, and OPT packages do not use accelerated atom
-styles.
-</P>
-<P>The accelerated styles are part of the USER-CUDA and KOKKOS packages
+styles.</p>
+<p>The accelerated styles are part of the USER-CUDA and KOKKOS packages
 respectively.  They are only enabled if LAMMPS was built with those
-packages.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
-for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This command cannot be used after the simulation box is defined by a
-<A HREF = "read_data.html">read_data</A> or <A HREF = "create_box.html">create_box</A> command.
-</P>
-<P>The <I>angle</I>, <I>bond</I>, <I>full</I>, <I>molecular</I>, and <I>template</I> styles are
-part of the MOLECULE package.  The <I>line</I> and <I>tri</I> styles are part
-of the ASPHERE pacakge.  The <I>body</I> style is part of the BODY package.
-The <I>dipole</I> style is part of the DIPOLE package.  The <I>peri</I> style is
-part of the PERI package for Peridynamics.  The <I>electron</I> style is
-part of the USER-EFF package for <A HREF = "pair_eff.html">electronic force
-fields</A>.  The <I>meso</I> style is part of the USER-SPH
-package for smoothed particle hydrodyanmics (SPH).  See <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">this PDF
-guide</A> to using SPH in LAMMPS.  The
-<I>wavepacket</I> style is part of the USER-AWPMD package for the
-<A HREF = "pair_awpmd.html">antisymmetrized wave packet MD method</A>.  They are
-only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "read_data.html">read_data</A>, <A HREF = "pair_style.html">pair_style</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>atom_style atomic
-</P>
-<HR>
+packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
+for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command cannot be used after the simulation box is defined by a
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="create_box.html"><em>create_box</em></a> command.</p>
+<p>The <em>angle</em>, <em>bond</em>, <em>full</em>, <em>molecular</em>, and <em>template</em> styles are
+part of the MOLECULE package.  The <em>line</em> and <em>tri</em> styles are part
+of the ASPHERE pacakge.  The <em>body</em> style is part of the BODY package.
+The <em>dipole</em> style is part of the DIPOLE package.  The <em>peri</em> style is
+part of the PERI package for Peridynamics.  The <em>electron</em> style is
+part of the USER-EFF package for <a class="reference internal" href="pair_eff.html"><em>electronic force fields</em></a>.  The <em>meso</em> style is part of the USER-SPH
+package for smoothed particle hydrodyanmics (SPH).  See <a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</a> to using SPH in LAMMPS.  The
+<em>wavepacket</em> style is part of the USER-AWPMD package for the
+<a class="reference internal" href="pair_awpmd.html"><em>antisymmetrized wave packet MD method</em></a>.  They are
+only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="pair_style.html"><em>pair_style</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>atom_style atomic</p>
+<hr class="docutils" />
+<p id="grime"><strong>(Grime)</strong> Grime and Voth, to appear in J Chem Theory &amp; Computation
+(2014).</p>
+</div>
+</div>
 
-<A NAME = "Grime"></A>
 
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-(2014).
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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-
-
-<HR>
-
-<H3>balance command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>balance thresh style args ... keyword value ... 
-</PRE>
-<UL><LI>thresh = imbalance threshhold that must be exceeded to perform a re-balance 
-
-<LI>one style/arg pair can be used (or multiple for <I>x</I>,<I>y</I>,<I>z</I>) 
-
-<LI>style = <I>x</I> or <I>y</I> or <I>z</I> or <I>shift</I> or <I>rcb</I> 
-
-<PRE>  <I>x</I> args = <I>uniform</I> or Px-1 numbers between 0 and 1
-    <I>uniform</I> = evenly spaced cuts between processors in x dimension
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>balance command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="balance-command">
+<span id="index-0"></span><h1>balance command<a class="headerlink" href="#balance-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>balance thresh style args ... keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>thresh = imbalance threshhold that must be exceeded to perform a re-balance</li>
+<li>one style/arg pair can be used (or multiple for <em>x</em>,*y*,*z*)</li>
+<li>style = <em>x</em> or <em>y</em> or <em>z</em> or <em>shift</em> or <em>rcb</em></li>
+</ul>
+<pre class="literal-block">
+<em>x</em> args = <em>uniform</em> or Px-1 numbers between 0 and 1
+    <em>uniform</em> = evenly spaced cuts between processors in x dimension
     numbers = Px-1 ascending values between 0 and 1, Px - # of processors in x dimension
-    <I>x</I> can be specified together with <I>y</I> or <I>z</I>
-  <I>y</I> args = <I>uniform</I> or Py-1 numbers between 0 and 1
-    <I>uniform</I> = evenly spaced cuts between processors in y dimension
+    <em>x</em> can be specified together with <em>y</em> or <em>z</em>
+  <em>y</em> args = <em>uniform</em> or Py-1 numbers between 0 and 1
+    <em>uniform</em> = evenly spaced cuts between processors in y dimension
     numbers = Py-1 ascending values between 0 and 1, Py - # of processors in y dimension
-    <I>y</I> can be specified together with <I>x</I> or <I>z</I>
-  <I>z</I> args = <I>uniform</I> or Pz-1 numbers between 0 and 1
-    <I>uniform</I> = evenly spaced cuts between processors in z dimension
+    <em>y</em> can be specified together with <em>x</em> or <em>z</em>
+  <em>z</em> args = <em>uniform</em> or Pz-1 numbers between 0 and 1
+    <em>uniform</em> = evenly spaced cuts between processors in z dimension
     numbers = Pz-1 ascending values between 0 and 1, Pz - # of processors in z dimension
-    <I>z</I> can be specified together with <I>x</I> or <I>y</I>
-  <I>shift</I> args = dimstr Niter stopthresh
-    dimstr = sequence of letters containing "x" or "y" or "z", each not more than once
+    <em>z</em> can be specified together with <em>x</em> or <em>y</em>
+  <em>shift</em> args = dimstr Niter stopthresh
+    dimstr = sequence of letters containing &quot;x&quot; or &quot;y&quot; or &quot;z&quot;, each not more than once
     Niter = # of times to iterate within each dimension of dimstr sequence
     stopthresh = stop balancing when this imbalance threshhold is reached
-  <I>rcb</I> args = none 
-</PRE>
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>out</I> 
-
-<PRE>  <I>out</I> value = filename
-    filename = write each processor's sub-domain to a file 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>balance 0.9 x uniform y 0.4 0.5 0.6
+  <em>rcb</em> args = none
+</pre>
+<ul class="simple">
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>out</em></li>
+</ul>
+<pre class="literal-block">
+<em>out</em> value = filename
+    filename = write each processor's sub-domain to a file
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>balance 0.9 x uniform y 0.4 0.5 0.6
 balance 1.2 shift xz 5 1.1
 balance 1.0 shift xz 5 1.1
 balance 1.1 rcb
-balance 1.0 shift x 20 1.0 out tmp.balance 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This command adjusts the size and shape of processor sub-domains
+balance 1.0 shift x 20 1.0 out tmp.balance
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command adjusts the size and shape of processor sub-domains
 within the simulation box, to attempt to balance the number of
 particles and thus the computational cost (load) evenly across
-processors.  The load balancing is "static" in the sense that this
+processors.  The load balancing is &#8220;static&#8221; in the sense that this
 command performs the balancing once, before or between simulations.
 The processor sub-domains will then remain static during the
-subsequent run.  To perform "dynamic" balancing, see the <A HREF = "fix_balance.html">fix
-balance</A> command, which can adjust processor
-sub-domain sizes and shapes on-the-fly during a <A HREF = "run.html">run</A>.
-</P>
-<P>Load-balancing is typically only useful if the particles in the
+subsequent run.  To perform &#8220;dynamic&#8221; balancing, see the <a class="reference internal" href="fix_balance.html"><em>fix balance</em></a> command, which can adjust processor
+sub-domain sizes and shapes on-the-fly during a <a class="reference internal" href="run.html"><em>run</em></a>.</p>
+<p>Load-balancing is typically only useful if the particles in the
 simulation box have a spatially-varying density distribution.  E.g. a
 model of a vapor/liquid interface, or a solid with an irregular-shaped
 geometry containing void regions.  In this case, the LAMMPS default of
 dividing the simulation box volume into a regular-spaced grid of 3d
 bricks, with one equal-volume sub-domain per procesor, may assign very
 different numbers of particles per processor.  This can lead to poor
-performance when the simulation is run in parallel.
-</P>
-<P>Note that the <A HREF = "processors.html">processors</A> command allows some control
+performance when the simulation is run in parallel.</p>
+<p>Note that the <a class="reference internal" href="processors.html"><em>processors</em></a> command allows some control
 over how the box volume is split across processors.  Specifically, for
 a Px by Py by Pz grid of processors, it allows choice of Px, Py, and
 Pz, subject to the constraint that Px * Py * Pz = P, the total number
 of processors.  This is sufficient to achieve good load-balance for
 some problems on some processor counts.  However, all the processor
-sub-domains will still have the same shape and same volume.
-</P>
-<P>The requested load-balancing operation is only performed if the
-current "imbalance factor" in particles owned by each processor
-exceeds the specified <I>thresh</I> parameter.  The imbalance factor is
+sub-domains will still have the same shape and same volume.</p>
+<p>The requested load-balancing operation is only performed if the
+current &#8220;imbalance factor&#8221; in particles owned by each processor
+exceeds the specified <em>thresh</em> parameter.  The imbalance factor is
 defined as the maximum number of particles owned by any processor,
 divided by the average number of particles per processor.  Thus an
-imbalance factor of 1.0 is perfect balance.
-</P>
-<P>As an example, for 10000 particles running on 10 processors, if the
+imbalance factor of 1.0 is perfect balance.</p>
+<p>As an example, for 10000 particles running on 10 processors, if the
 most heavily loaded processor has 1200 particles, then the factor is
 1.2, meaning there is a 20% imbalance.  Note that a re-balance can be
 forced even if the current balance is perfect (1.0) be specifying a
-<I>thresh</I> < 1.0.
-</P>
-<P>IMPORTANT NOTE: Balancing is performed even if the imbalance factor
-does not exceed the <I>thresh</I> parameter if a "grid" style is specified
-when the current partitioning is "tiled".  The meaning of "grid" vs
-"tiled" is explained below.  This is to allow forcing of the
-partitioning to "grid" so that the <A HREF = "comm_style.html">comm_style brick</A>
-command can then be used to replace a current <A HREF = "comm_style.html">comm_style
-tiled</A> setting.
-</P>
-<P>When the balance command completes, it prints statistics about the
+<em>thresh</em> &lt; 1.0.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Balancing is performed even if the imbalance factor
+does not exceed the <em>thresh</em> parameter if a &#8220;grid&#8221; style is specified
+when the current partitioning is &#8220;tiled&#8221;.  The meaning of &#8220;grid&#8221; vs
+&#8220;tiled&#8221; is explained below.  This is to allow forcing of the
+partitioning to &#8220;grid&#8221; so that the <a class="reference internal" href="comm_style.html"><em>comm_style brick</em></a>
+command can then be used to replace a current <a class="reference internal" href="comm_style.html"><em>comm_style tiled</em></a> setting.</p>
+</div>
+<p>When the balance command completes, it prints statistics about the
 result, including the change in the imbalance factor and the change in
-the maximum number of particles on any processor.  For "grid" methods
+the maximum number of particles on any processor.  For &#8220;grid&#8221; methods
 (defined below) that create a logical 3d grid of processors, the
 positions of all cutting planes in each of the 3 dimensions (as
-fractions of the box length) are also printed.
-</P>
-<P>IMPORTANT NOTE: This command attempts to minimize the imbalance
+fractions of the box length) are also printed.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">This command attempts to minimize the imbalance
 factor, as defined above.  But depending on the method a perfect
-balance (1.0) may not be achieved.  For example, "grid" methods
+balance (1.0) may not be achieved.  For example, &#8220;grid&#8221; methods
 (defined below) that create a logical 3d grid cannot achieve perfect
 balance for many irregular distributions of particles.  Likewise, if a
 portion of the system is a perfect lattice, e.g. the intiial system is
-generated by the <A HREF = "create_atoms.html">create_atoms</A> command, then "grid"
+generated by the <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command, then &#8220;grid&#8221;
 methods may be unable to achieve exact balance.  This is because
 entire lattice planes will be owned or not owned by a single
-processor.
-</P>
-<P>IMPORTANT NOTE: The imbalance factor is also an estimate of the
+processor.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The imbalance factor is also an estimate of the
 maximum speed-up you can hope to achieve by running a perfectly
 balanced simulation versus an imbalanced one.  In the example above,
 the 10000 particle simulation could run up to 20% faster if it were
@@ -132,105 +248,117 @@ perfectly balanced, versus when imbalanced.  However, computational
 cost is not strictly proportional to particle count, and changing the
 relative size and shape of processor sub-domains may lead to
 additional computational and communication overheads, e.g. in the PPPM
-solver used via the <A HREF = "kspace_style.html">kspace_style</A> command.  Thus
+solver used via the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command.  Thus
 you should benchmark the run times of a simulation before and after
-balancing.
-</P>
-<HR>
-
-<P>The method used to perform a load balance is specified by one of the
-listed styles (or more in the case of <I>x</I>,<I>y</I>,<I>z</I>), which are
-described in detail below.  There are 2 kinds of styles.
-</P>
-<P>The <I>x</I>, <I>y</I>, <I>z</I>, and <I>shift</I> styles are "grid" methods which produce
+balancing.</p>
+</div>
+<hr class="docutils" />
+<p>The method used to perform a load balance is specified by one of the
+listed styles (or more in the case of <em>x</em>,*y*,*z*), which are
+described in detail below.  There are 2 kinds of styles.</p>
+<p>The <em>x</em>, <em>y</em>, <em>z</em>, and <em>shift</em> styles are &#8220;grid&#8221; methods which produce
 a logical 3d grid of processors.  They operate by changing the cutting
 planes (or lines) between processors in 3d (or 2d), to adjust the
 volume (area in 2d) assigned to each processor, as in the following 2d
 diagram where processor sub-domains are shown and atoms are colored by
 the processor that owns them.  The leftmost diagram is the default
 partitioning of the simulation box across processors (one sub-box for
-each of 16 processors); the middle diagram is after a "grid" method
-has been applied.
-</P>
-<CENTER><A HREF = "JPG/balance_uniform.jpg"><IMG SRC = "JPG/balance_uniform_small.jpg"></A><A HREF = "JPG/balance_nonuniform.jpg"><IMG SRC = "JPG/balance_nonuniform_small.jpg"></A><A HREF = "JPG/balance_rcb.jpg"><IMG SRC = "JPG/balance_rcb_small.jpg"></A>
-</CENTER>
-<P>The <I>rcb</I> style is a "tiling" method which does not produce a logical
+each of 16 processors); the middle diagram is after a &#8220;grid&#8221; method
+has been applied.</p>
+<a data-lightbox="group-default"
+                   href="_images/balance_uniform.jpg"
+                   class=""
+                   title=""
+                   data-title=""
+                   ><img src="_images/balance_uniform.jpg"
+                    class="align-center"
+                    width="25%"
+                    height="auto"
+                    alt=""/>
+                    </a><a data-lightbox="group-default"
+                   href="_images/balance_nonuniform.jpg"
+                   class=""
+                   title=""
+                   data-title=""
+                   ><img src="_images/balance_nonuniform.jpg"
+                    class="align-center"
+                    width="25%"
+                    height="auto"
+                    alt=""/>
+                    </a><a data-lightbox="group-default"
+                   href="_images/balance_rcb.jpg"
+                   class=""
+                   title=""
+                   data-title=""
+                   ><img src="_images/balance_rcb.jpg"
+                    class="align-center"
+                    width="25%"
+                    height="auto"
+                    alt=""/>
+                    </a><p>The <em>rcb</em> style is a &#8220;tiling&#8221; method which does not produce a logical
 3d grid of processors.  Rather it tiles the simulation domain with
 rectangular sub-boxes of varying size and shape in an irregular
 fashion so as to have equal numbers of particles in each sub-box, as
-in the rightmost diagram above.
-</P>
-<P>The "grid" methods can be used with either of the
-<A HREF = "comm_style.html">comm_style</A> command options, <I>brick</I> or <I>tiled</I>.  The
-"tiling" methods can only be used with <A HREF = "comm_style.html">comm_style
-tiled</A>.  Note that it can be useful to use a "grid"
-method with <A HREF = "comm_style.html">comm_style tiled</A> to return the domain
-partitioning to a logical 3d grid of processors so that "comm_style
-brick" can afterwords be specified for subsequent <A HREF = "run.html">run</A>
-commands.
-</P>
-<P>When a "grid" method is specified, the current domain partitioning can
+in the rightmost diagram above.</p>
+<p>The &#8220;grid&#8221; methods can be used with either of the
+<a class="reference internal" href="comm_style.html"><em>comm_style</em></a> command options, <em>brick</em> or <em>tiled</em>.  The
+&#8220;tiling&#8221; methods can only be used with <a class="reference internal" href="comm_style.html"><em>comm_style tiled</em></a>.  Note that it can be useful to use a &#8220;grid&#8221;
+method with <a class="reference internal" href="comm_style.html"><em>comm_style tiled</em></a> to return the domain
+partitioning to a logical 3d grid of processors so that &#8220;comm_style
+brick&#8221; can afterwords be specified for subsequent <a class="reference internal" href="run.html"><em>run</em></a>
+commands.</p>
+<p>When a &#8220;grid&#8221; method is specified, the current domain partitioning can
 be either a logical 3d grid or a tiled partitioning.  In the former
 case, the current logical 3d grid is used as a starting point and
 changes are made to improve the imbalance factor.  In the latter case,
 the tiled partitioning is discarded and a logical 3d grid is created
 with uniform spacing in all dimensions.  This becomes the starting
-point for the balancing operation.
-</P>
-<P>When a "tiling" method is specified, the current domain partitioning
-("grid" or "tiled") is ignored, and a new partitioning is computed
-from scratch.
-</P>
-<HR>
-
-<P>The <I>x</I>, <I>y</I>, and <I>z</I> styles invoke a "grid" method for balancing, as
+point for the balancing operation.</p>
+<p>When a &#8220;tiling&#8221; method is specified, the current domain partitioning
+(&#8220;grid&#8221; or &#8220;tiled&#8221;) is ignored, and a new partitioning is computed
+from scratch.</p>
+<hr class="docutils" />
+<p>The <em>x</em>, <em>y</em>, and <em>z</em> styles invoke a &#8220;grid&#8221; method for balancing, as
 described above.  Note that any or all of these 3 styles can be
 specified together, one after the other, but they cannot be used with
 any other style.  This style adjusts the position of cutting planes
 between processor sub-domains in specific dimensions.  Only the
-specified dimensions are altered.
-</P>
-<P>The <I>uniform</I> argument spaces the planes evenly, as in the left
-diagrams above.  The <I>numeric</I> argument requires listing Ps-1 numbers
+specified dimensions are altered.</p>
+<p>The <em>uniform</em> argument spaces the planes evenly, as in the left
+diagrams above.  The <em>numeric</em> argument requires listing Ps-1 numbers
 that specify the position of the cutting planes.  This requires
 knowing Ps = Px or Py or Pz = the number of processors assigned by
 LAMMPS to the relevant dimension.  This assignment is made (and the
 Px, Py, Pz values printed out) when the simulation box is created by
-the "create_box" or "read_data" or "read_restart" command and is
-influenced by the settings of the <A HREF = "processors.html">processors</A>
-command.
-</P>
-<P>Each of the numeric values must be between 0 and 1, and they must be
+the &#8220;create_box&#8221; or &#8220;read_data&#8221; or &#8220;read_restart&#8221; command and is
+influenced by the settings of the <a class="reference internal" href="processors.html"><em>processors</em></a>
+command.</p>
+<p>Each of the numeric values must be between 0 and 1, and they must be
 listed in ascending order.  They represent the fractional position of
 the cutting place.  The left (or lower) edge of the box is 0.0, and
 the right (or upper) edge is 1.0.  Neither of these values is
 specified.  Only the interior Ps-1 positions are specified.  Thus is
 there are 2 procesors in the x dimension, you specify a single value
-such as 0.75, which would make the left processor's sub-domain 3x
-larger than the right processor's sub-domain.
-</P>
-<HR>
-
-<P>The <I>shift</I> style invokes a "grid" method for balancing, as
+such as 0.75, which would make the left processor&#8217;s sub-domain 3x
+larger than the right processor&#8217;s sub-domain.</p>
+<hr class="docutils" />
+<p>The <em>shift</em> style invokes a &#8220;grid&#8221; method for balancing, as
 described above.  It changes the positions of cutting planes between
 processors in an iterative fashion, seeking to reduce the imbalance
-factor, similar to how the <A HREF = "fix_balance.html">fix balance shift</A>
-command operates.
-</P>
-<P>The <I>dimstr</I> argument is a string of characters, each of which must be
-an "x" or "y" or "z".  Eacn character can appear zero or one time,
+factor, similar to how the <a class="reference internal" href="fix_balance.html"><em>fix balance shift</em></a>
+command operates.</p>
+<p>The <em>dimstr</em> argument is a string of characters, each of which must be
+an &#8220;x&#8221; or &#8220;y&#8221; or &#8220;z&#8221;.  Eacn character can appear zero or one time,
 since there is no advantage to balancing on a dimension more than
 once.  You should normally only list dimensions where you expect there
-to be a density variation in the particles.
-</P>
-<P>Balancing proceeds by adjusting the cutting planes in each of the
-dimensions listed in <I>dimstr</I>, one dimension at a time.  For a single
+to be a density variation in the particles.</p>
+<p>Balancing proceeds by adjusting the cutting planes in each of the
+dimensions listed in <em>dimstr</em>, one dimension at a time.  For a single
 dimension, the balancing operation (described below) is iterated on up
-to <I>Niter</I> times.  After each dimension finishes, the imbalance factor
-is re-computed, and the balancing operation halts if the <I>stopthresh</I>
-criterion is met.
-</P>
-<P>A rebalance operation in a single dimension is performed using a
+to <em>Niter</em> times.  After each dimension finishes, the imbalance factor
+is re-computed, and the balancing operation halts if the <em>stopthresh</em>
+criterion is met.</p>
+<p>A rebalance operation in a single dimension is performed using a
 recursive multisectioning algorithm, where the position of each
 cutting plane (line in 2d) in the dimension is adjusted independently.
 This is similar to a recursive bisectioning for a single value, except
@@ -242,33 +370,31 @@ the cut is adjusted to be halfway between a low and high bound.  The
 low and high bounds are adjusted on each iteration, using new count
 information, so that they become closer together over time.  Thus as
 the recustion progresses, the count of particles on either side of the
-plane gets closer to the target value.
-</P>
-<P>Once the rebalancing is complete and final processor sub-domains
+plane gets closer to the target value.</p>
+<p>Once the rebalancing is complete and final processor sub-domains
 assigned, particles are migrated to their new owning processor, and
-the balance procedure ends.
-</P>
-<P>IMPORTANT NOTE: At each rebalance operation, the bisectioning for each
+the balance procedure ends.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">At each rebalance operation, the bisectioning for each
 cutting plane (line in 2d) typcially starts with low and high bounds
-separated by the extent of a processor's sub-domain in one dimension.
+separated by the extent of a processor&#8217;s sub-domain in one dimension.
 The size of this bracketing region shrinks by 1/2 every iteration.
-Thus if <I>Niter</I> is specified as 10, the cutting plane will typically
+Thus if <em>Niter</em> is specified as 10, the cutting plane will typically
 be positioned to 1 part in 1000 accuracy (relative to the perfect
-target position).  For <I>Niter</I> = 20, it will be accurate to 1 part in
-a million.  Thus there is no need ot set <I>Niter</I> to a large value.
+target position).  For <em>Niter</em> = 20, it will be accurate to 1 part in
+a million.  Thus there is no need ot set <em>Niter</em> to a large value.
 LAMMPS will check if the threshold accuracy is reached (in a
-dimension) is less iterations than <I>Niter</I> and exit early.  However,
-<I>Niter</I> should also not be set too small, since it will take roughly
+dimension) is less iterations than <em>Niter</em> and exit early.  However,
+<em>Niter</em> should also not be set too small, since it will take roughly
 the same number of iterations to converge even if the cutting plane is
-initially close to the target value.
-</P>
-<HR>
-
-<P>The <I>rcb</I> style invokes a "tiled" method for balancing, as described
+initially close to the target value.</p>
+</div>
+<hr class="docutils" />
+<p>The <em>rcb</em> style invokes a &#8220;tiled&#8221; method for balancing, as described
 above.  It performs a recursive coordinate bisectioning (RCB) of the
-simulation domain. The basic idea is as follows.
-</P>
-<P>The simulation domain is cut into 2 boxes by an axis-aligned cut in
+simulation domain. The basic idea is as follows.</p>
+<p>The simulation domain is cut into 2 boxes by an axis-aligned cut in
 the longest dimension, leaving one new box on either side of the cut.
 All the processors are also partitioned into 2 groups, half assigned
 to the box on the lower side of the cut, and half to the box on the
@@ -279,27 +405,23 @@ box should own for load balance to be perfect.  This also makes load
 balance for the upper box perfect.  The positioning is done
 iteratively, by a bisectioning method.  Note that counting atoms on
 either side of the cut requires communication between all processors
-at each iteration.
-</P>
-<P>That is the procedure for the first cut.  Subsequent cuts are made
+at each iteration.</p>
+<p>That is the procedure for the first cut.  Subsequent cuts are made
 recursively, in exactly the same manner.  The subset of processors
 assigned to each box make a new cut in the longest dimension of that
 box, splitting the box, the subset of processsors, and the atoms in
 the box in two.  The recursion continues until every processor is
 assigned a sub-box of the entire simulation domain, and owns the atoms
-in that sub-box.
-</P>
-<HR>
-
-<P>The <I>out</I> keyword writes a text file to the specified <I>filename</I> with
+in that sub-box.</p>
+<hr class="docutils" />
+<p>The <em>out</em> keyword writes a text file to the specified <em>filename</em> with
 the results of the balancing operation.  The file contains the bounds
 of the sub-domain for each processor after the balancing operation
 completes.  The format of the file is compatible with the
-<A HREF = "pizza">Pizza.py</A> <I>mdump</I> tool which has support for manipulating and
+<a class="reference external" href="pizza">Pizza.py</a> <em>mdump</em> tool which has support for manipulating and
 visualizing mesh files.  An example is shown here for a balancing by 4
-processors for a 2d problem:
-</P>
-<PRE>ITEM: TIMESTEP
+processors for a 2d problem:</p>
+<div class="highlight-python"><div class="highlight"><pre>ITEM: TIMESTEP
 0
 ITEM: NUMBER OF NODES
 16
@@ -332,29 +454,90 @@ ITEM: SQUARES
 1 1 1 2 3 4
 2 1 5 6 7 8
 3 1 9 10 11 12
-4 1 13 14 15 16 
-</PRE>
-<P>The coordinates of all the vertices are listed in the NODES section, 5
+4 1 13 14 15 16
+</pre></div>
+</div>
+<p>The coordinates of all the vertices are listed in the NODES section, 5
 per processor.  Note that the 4 sub-domains share vertices, so there
-will be duplicate nodes in the list.
-</P>
-<P>The "SQUARES" section lists the node IDs of the 4 vertices in a
-rectangle for each processor (1 to 4).  
-</P>
-<P>For a 3d problem, the syntax is similar with 8 vertices listed for
-each processor, instead of 4, and "SQUARES" replaced by "CUBES".
-</P>
-<HR>
+will be duplicate nodes in the list.</p>
+<p>The &#8220;SQUARES&#8221; section lists the node IDs of the 4 vertices in a
+rectangle for each processor (1 to 4).</p>
+<p>For a 3d problem, the syntax is similar with 8 vertices listed for
+each processor, instead of 4, and &#8220;SQUARES&#8221; replaced by &#8220;CUBES&#8221;.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>For 2d simulations, the <em>z</em> style cannot be used.  Nor can a &#8220;z&#8221;
+appear in <em>dimstr</em> for the <em>shift</em> style.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="processors.html"><em>processors</em></a>, <a class="reference internal" href="fix_balance.html"><em>fix balance</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>For 2d simulations, the <I>z</I> style cannot be used.  Nor can a "z"
-appear in <I>dimstr</I> for the <I>shift</I> style.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "processors.html">processors</A>, <A HREF = "fix_balance.html">fix balance</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
+           </div>
+          </div>
+          <footer>
+  
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\ No newline at end of file
diff --git a/doc/body.html b/doc/body.html
index 3d610764d2..231e8ed7f4 100644
--- a/doc/body.html
+++ b/doc/body.html
@@ -1,138 +1,252 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+<head>
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+  
+  <title>Body particles &mdash; LAMMPS 15 May 2015 version documentation</title>
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+      <div class="wy-side-nav-search">
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+        
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+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>Body particles 
-</H3>
-<P><B>Overview:</B>
-</P>
-<P>This doc page is not about a LAMMPS input script command, but about
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
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+    <li>Body particles</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="body-particles">
+<h1>Body particles<a class="headerlink" href="#body-particles" title="Permalink to this headline">¶</a></h1>
+<p><strong>Overview:</strong></p>
+<p>This doc page is not about a LAMMPS input script command, but about
 body particles, which are generalized finite-size particles.
 Individual body particles can represent complex entities, such as
 surface meshes of discrete points, collections of sub-particles,
 deformable objects, etc.  Note that other kinds of finite-size
 spherical and aspherical particles are also supported by LAMMPS, such
 as spheres, ellipsoids, line segments, and triangles, but they are
-simpler entities that body particles.  See <A HREF = "Section_howto.html#howto_14">Section_howto
-14</A> for a general overview of all these
-particle types.
-</P>
-<P>Body particles are used via the <A HREF = "atom_style.html">atom_style body</A>
+simpler entities that body particles.  See <a class="reference internal" href="Section_howto.html#howto-14"><span>Section_howto 14</span></a> for a general overview of all these
+particle types.</p>
+<p>Body particles are used via the <a class="reference internal" href="atom_style.html"><em>atom_style body</em></a>
 command.  It takes a body style as an argument.  The current body
 styles supported by LAMMPS are as follows.  The name in the first
-column is used as the <I>bstyle</I> argument for the <A HREF = "atom_style.html">atom_style
-body</A> command.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD ><I>nparticle</I> </TD><TD > rigid body with N sub-particles 
-</TD></TR></TABLE></DIV>
-
-<P>The body style determines what attributes are stored for each body and
+column is used as the <em>bstyle</em> argument for the <a class="reference internal" href="atom_style.html"><em>atom_style body</em></a> command.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="28%" />
+<col width="72%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td><em>nparticle</em></td>
+<td>rigid body with N sub-particles</td>
+</tr>
+</tbody>
+</table>
+<p>The body style determines what attributes are stored for each body and
 thus how they can be used to compute pairwise body/body or
 bond/non-body (point particle) interactions.  More details of each
-style are described below.
-</P>
-<P>We hope to add more styles in the future.  See <A HREF = "Section_modify.html#mod_12">Section_modify
-12</A> for details on how to add a new body
-style to the code.
-</P>
-<HR>
-
-<P><B>When to use body particles:</B>
-</P>
-<P>You should not use body particles to model a rigid body made of
+style are described below.</p>
+<p>We hope to add more styles in the future.  See <a class="reference internal" href="Section_modify.html#mod-12"><span>Section_modify 12</span></a> for details on how to add a new body
+style to the code.</p>
+<hr class="docutils" />
+<p><strong>When to use body particles:</strong></p>
+<p>You should not use body particles to model a rigid body made of
 simpler particles (e.g. point, sphere, ellipsoid, line segment,
 triangular particles), if the interaction between pairs of rigid
 bodies is just the summation of pairwise interactions between the
 simpler particles.  LAMMPS already supports this kind of model via the
-<A HREF = "fix_rigid.html">fix rigid</A> command.  Any of the numerous pair styles
+<a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> command.  Any of the numerous pair styles
 that compute interactions between simpler particles can be used.  The
-<A HREF = "fix_rigid.html">fix rigid</A> command time integrates the motion of the
+<a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> command time integrates the motion of the
 rigid bodies.  All of the standard LAMMPS commands for thermostatting,
 adding constraints, performing output, etc will operate as expected on
-the simple particles.
-</P>
-<P>By contrast, when body particles are used, LAMMPS treats an entire
+the simple particles.</p>
+<p>By contrast, when body particles are used, LAMMPS treats an entire
 body as a single particle for purposes of computing pairwise
 interactions, building neighbor lists, migrating particles between
 processors, outputting particles to a dump file, etc.  This means that
 interactions between pairs of bodies or between a body and non-body
 (point) particle need to be encoded in an appropriate pair style.  If
-such a pair style were to mimic the <A HREF = "fix_rigid.html">fix rigid</A> model,
+such a pair style were to mimic the <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> model,
 it would need to loop over the entire collection of interactions
 between pairs of simple particles within the two bodies, each time a
-single body/body interaction was computed.
-</P>
-<P>Thus it only makes sense to use body particles and develop such a pair
+single body/body interaction was computed.</p>
+<p>Thus it only makes sense to use body particles and develop such a pair
 style, when particle/particle interactions are more complex than what
-the <A HREF = "fix_rigid.html">fix rigid</A> command can already calculate.  For
-example, if particles have one or more of the following attributes:
-</P>
-<UL><LI>represented by a surface mesh
-<LI>represented by a collection of geometric entities (e.g. planes + spheres)
-<LI>deformable
-<LI>internal stress that induces fragmentation 
-</UL>
-<P>then the interaction between pairs of particles is likely to be more
+the <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> command can already calculate.  For
+example, if particles have one or more of the following attributes:</p>
+<ul class="simple">
+<li>represented by a surface mesh</li>
+<li>represented by a collection of geometric entities (e.g. planes + spheres)</li>
+<li>deformable</li>
+<li>internal stress that induces fragmentation</li>
+</ul>
+<p>then the interaction between pairs of particles is likely to be more
 complex than the summation of simple sub-particle interactions.  An
 example is contact or frictional forces between particles with planar
-sufaces that inter-penetrate.
-</P>
-<P>These are additional LAMMPS commands that can be used with body
-particles of different styles
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD ><A HREF = "fix_nve_body.html">fix nve/body</A> </TD><TD > integrate motion of a body particle</TD></TR>
-<TR><TD ><A HREF = "compute_body_local.html">compute body/local</A> </TD><TD > store sub-particle attributes of a body particle</TD></TR>
-<TR><TD ><A HREF = "dump.html">dump local</A> </TD><TD > output sub-particle attributes of a body particle 
-</TD></TR></TABLE></DIV>
-
-<P>The pair styles defined for use with specific body styles are listed
-in the sections below.
-</P>
-<HR>
-
-<P><B>Specifics of body style nparticle:</B>
-</P>
-<P>The <I>nparticle</I> body style represents body particles as a rigid body
+sufaces that inter-penetrate.</p>
+<p>These are additional LAMMPS commands that can be used with body
+particles of different styles</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="48%" />
+<col width="52%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td><a class="reference internal" href="fix_nve_body.html"><em>fix nve/body</em></a></td>
+<td>integrate motion of a body particle</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="compute_body_local.html"><em>compute body/local</em></a></td>
+<td>store sub-particle attributes of a body particle</td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="dump.html"><em>dump local</em></a></td>
+<td>output sub-particle attributes of a body particle</td>
+</tr>
+</tbody>
+</table>
+<p>The pair styles defined for use with specific body styles are listed
+in the sections below.</p>
+<hr class="docutils" />
+<p><strong>Specifics of body style nparticle:</strong></p>
+<p>The <em>nparticle</em> body style represents body particles as a rigid body
 with a variable number N of sub-particles.  It is provided as a
 vanillia, prototypical example of a body particle, although as
-mentioned above, the <A HREF = "fix_rigid.html">fix rigid</A> command already
-duplicates its functionality.
-</P>
-<P>The atom_style body command for this body style takes two additional
-arguments:
-</P>
-<PRE>atom_style body nparticle Nmin Nmax
+mentioned above, the <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> command already
+duplicates its functionality.</p>
+<p>The atom_style body command for this body style takes two additional
+arguments:</p>
+<div class="highlight-python"><div class="highlight"><pre>atom_style body nparticle Nmin Nmax
 Nmin = minimum # of sub-particles in any body in the system
-Nmax = maximum # of sub-particles in any body in the system 
-</PRE>
-<P>The Nmin and Nmax arguments are used to bound the size of data
-structures used internally by each particle.
-</P>
-<P>When the <A HREF = "read_data.html">read_data</A> command reads a data file for this
+Nmax = maximum # of sub-particles in any body in the system
+</pre></div>
+</div>
+<p>The Nmin and Nmax arguments are used to bound the size of data
+structures used internally by each particle.</p>
+<p>When the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command reads a data file for this
 body style, the following information must be provided for each entry
-in the <I>Bodies</I> section of the data file:
-</P>
-<PRE>atom-ID 1 M
+in the <em>Bodies</em> section of the data file:</p>
+<div class="highlight-python"><div class="highlight"><pre>atom-ID 1 M
 N
 ixx iyy izz ixy ixz iyz x1 y1 z1 ...
 ...
-... xN yN zN 
-</PRE>
-<P>N is the number of sub-particles in the body particle.  M = 6 + 3*N.
+... xN yN zN
+</pre></div>
+</div>
+<p>N is the number of sub-particles in the body particle.  M = 6 + 3*N.
 The integer line has a single value N.  The floating point line(s)
 list 6 moments of inertia followed by the coordinates of the N
 sub-particles (x1 to zN) as 3N values on as many lines as required.
 Note that this in not N lines, but 10 values per line; see the
-<A HREF = "read_data.html">read_data</A> command for details.  The 6 moments of
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command for details.  The 6 moments of
 inertia (ixx,iyy,izz,ixy,ixz,iyz) should be the values consistent with
 the current orientation of the rigid body around its center of mass.
 The values are with respect to the simulation box XYZ axes, not with
@@ -140,24 +254,84 @@ respect to the prinicpal axes of the rigid body itself.  LAMMPS
 performs the latter calculation internally.  The coordinates of each
 sub-particle are specified as its x,y,z displacement from the
 center-of-mass of the body particle.  The center-of-mass position of
-the particle is specified by the x,y,z values in the <I>Atoms</I> section
-of the data file.
-</P>
-<P>The <A HREF = "pair_body.html">pair_style body</A> command can be used with this
-body style to compute body/body and body/non-body interactions.
-</P>
-<P>For output purposes via the <A HREF = "compute_body_local.html">compute
-body/local</A> and <A HREF = "dump.html">dump local</A>
+the particle is specified by the x,y,z values in the <em>Atoms</em> section
+of the data file.</p>
+<p>The <a class="reference internal" href="pair_body.html"><em>pair_style body</em></a> command can be used with this
+body style to compute body/body and body/non-body interactions.</p>
+<p>For output purposes via the <a class="reference internal" href="compute_body_local.html"><em>compute body/local</em></a> and <a class="reference internal" href="dump.html"><em>dump local</em></a>
 commands, this body style produces one datum for each of the N
-sub-particles in a body particle.  The datum has 3 values:
-</P>
-<PRE>1 = x position of sub-particle
+sub-particles in a body particle.  The datum has 3 values:</p>
+<div class="highlight-python"><div class="highlight"><pre>1 = x position of sub-particle
 2 = y position of sub-particle
-3 = z position of sub-particle 
-</PRE>
-<P>These values are the current position of the sub-particle within the
+3 = z position of sub-particle
+</pre></div>
+</div>
+<p>These values are the current position of the sub-particle within the
 simulation domain, not a displacement from the center-of-mass (COM) of
 the body particle itself.  These values are calculated using the
-current COM and orientiation of the body particle.
-</P>
-</HTML>
+current COM and orientiation of the body particle.</p>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
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+
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diff --git a/doc/bond_class2.html b/doc/bond_class2.html
index 2c1611d443..b6b65e08db 100644
--- a/doc/bond_class2.html
+++ b/doc/bond_class2.html
@@ -1,88 +1,256 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>bond_style class2 command 
-</H3>
-<H3>bond_style class2/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>bond_style class2 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>bond_style class2
-bond_coeff 1 1.0 100.0 80.0 80.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>class2</I> bond style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/bond_class2.jpg">
-</CENTER>
-<P>where r0 is the equilibrium bond distance.
-</P>
-<P>See <A HREF = "#Sun">(Sun)</A> for a description of the COMPASS class2 force field.
-</P>
-<P>The following coefficients must be defined for each bond type via the
-<A HREF = "bond_coeff.html">bond_coeff</A> command as in the example above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI>R0 (distance)
-<LI>K2 (energy/distance^2)
-<LI>K3 (energy/distance^3)
-<LI>K4 (energy/distance^4) 
-</UL>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>bond_style class2 command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="bond-style-class2-command">
+<span id="index-0"></span><h1>bond_style class2 command<a class="headerlink" href="#bond-style-class2-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="bond-style-class2-omp-command">
+<h1>bond_style class2/omp command<a class="headerlink" href="#bond-style-class2-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>bond_style class2
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>bond_style class2
+bond_coeff 1 1.0 100.0 80.0 80.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>class2</em> bond style uses the potential</p>
+<img alt="_images/bond_class2.jpg" class="align-center" src="_images/bond_class2.jpg" />
+<p>where r0 is the equilibrium bond distance.</p>
+<p>See <a class="reference internal" href="pair_modify.html#sun"><span>(Sun)</span></a> for a description of the COMPASS class2 force field.</p>
+<p>The following coefficients must be defined for each bond type via the
+<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command as in the example above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li>R0 (distance)</li>
+<li>K2 (energy/distance^2)</li>
+<li>K3 (energy/distance^3)</li>
+<li>K4 (energy/distance^4)</li>
+</ul>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This bond style can only be used if LAMMPS was built with the CLASS2
+package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
+for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="sun"><strong>(Sun)</strong> Sun, J Phys Chem B 102, 7338-7364 (1998).</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This bond style can only be used if LAMMPS was built with the CLASS2
-package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
-for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "delete_bonds.html">delete_bonds</A>
-</P>
-<P><B>Default:</B> none
-</P>
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-<P><B>(Sun)</B> Sun, J Phys Chem B 102, 7338-7364 (1998).
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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-
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-<HR>
-
-<H3>bond_coeff command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>bond_coeff N args 
-</PRE>
-<UL><LI>N = bond type (see asterisk form below)
-<LI>args = coefficients for one or more bond types 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>bond_coeff 5 80.0 1.2
+      
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+            
+  <div class="section" id="bond-coeff-command">
+<span id="index-0"></span><h1>bond_coeff command<a class="headerlink" href="#bond-coeff-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>bond_coeff N args
+</pre></div>
+</div>
+<ul class="simple">
+<li>N = bond type (see asterisk form below)</li>
+<li>args = coefficients for one or more bond types</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>bond_coeff 5 80.0 1.2
 bond_coeff * 30.0 1.5 1.0 1.0
 bond_coeff 1*4 30.0 1.5 1.0 1.0
-bond_coeff 1 harmonic 200.0 1.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Specify the bond force field coefficients for one or more bond types.
+bond_coeff 1 harmonic 200.0 1.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Specify the bond force field coefficients for one or more bond types.
 The number and meaning of the coefficients depends on the bond style.
 Bond coefficients can also be set in the data file read by the
-<A HREF = "read_data.html">read_data</A> command or in a restart file.
-</P>
-<P>N can be specified in one of two ways.  An explicit numeric value can
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command or in a restart file.</p>
+<p>N can be specified in one of two ways.  An explicit numeric value can
 be used, as in the 1st example above.  Or a wild-card asterisk can be
 used to set the coefficients for multiple bond types.  This takes the
-form "*" or "*n" or "n*" or "m*n".  If N = the number of bond types,
+form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N = the number of bond types,
 then an asterisk with no numeric values means all types from 1 to N.  A
 leading asterisk means all types from 1 to n (inclusive).  A trailing
 asterisk means all types from n to N (inclusive).  A middle asterisk
-means all types from m to n (inclusive).
-</P>
-<P>Note that using a bond_coeff command can override a previous setting
+means all types from m to n (inclusive).</p>
+<p>Note that using a bond_coeff command can override a previous setting
 for the same bond type.  For example, these commands set the coeffs
-for all bond types, then overwrite the coeffs for just bond type 2:
-</P>
-<PRE>bond_coeff * 100.0 1.2
-bond_coeff 2 200.0 1.2 
-</PRE>
-<P>A line in a data file that specifies bond coefficients uses the exact
+for all bond types, then overwrite the coeffs for just bond type 2:</p>
+<div class="highlight-python"><div class="highlight"><pre>bond_coeff * 100.0 1.2
+bond_coeff 2 200.0 1.2
+</pre></div>
+</div>
+<p>A line in a data file that specifies bond coefficients uses the exact
 same format as the arguments of the bond_coeff command in an input
 script, except that wild-card asterisks should not be used since
 coefficients for all N types must be listed in the file.  For example,
-under the "Bond Coeffs" section of a data file, the line that
-corresponds to the 1st example above would be listed as
-</P>
-<PRE>5 80.0 1.2 
-</PRE>
-<HR>
-
-<P>Here is an alphabetic list of bond styles defined in LAMMPS.  Click on
+under the &#8220;Bond Coeffs&#8221; section of a data file, the line that
+corresponds to the 1st example above would be listed as</p>
+<div class="highlight-python"><div class="highlight"><pre>5 80.0 1.2
+</pre></div>
+</div>
+<hr class="docutils" />
+<p>Here is an alphabetic list of bond styles defined in LAMMPS.  Click on
 the style to display the formula it computes and coefficients
-specified by the associated <A HREF = "bond_coeff.html">bond_coeff</A> command.
-</P>
-<P>Note that here are also additional bond styles submitted by users
+specified by the associated <a class="reference internal" href=""><em>bond_coeff</em></a> command.</p>
+<p>Note that here are also additional bond styles submitted by users
 which are included in the LAMMPS distribution.  The list of these with
-links to the individual styles are given in the bond section of <A HREF = "Section_commands.html#cmd_5">this
-page</A>.
-</P>
-<UL><LI><A HREF = "bond_none.html">bond_style none</A> - turn off bonded interactions
-<LI><A HREF = "bond_hybrid.html">bond_style hybrid</A> - define multiple styles of bond interactions 
-</UL>
-<UL><LI><A HREF = "bond_class2.html">bond_style class2</A> - COMPASS (class 2) bond
-<LI><A HREF = "bond_fene.html">bond_style fene</A> - FENE (finite-extensible non-linear elastic) bond
-<LI><A HREF = "bond_fene_expand.html">bond_style fene/expand</A> - FENE bonds with variable size particles
-<LI><A HREF = "bond_harmonic.html">bond_style harmonic</A> - harmonic bond
-<LI><A HREF = "bond_morse.html">bond_style morse</A> - Morse bond
-<LI><A HREF = "bond_nonlinear.html">bond_style nonlinear</A> - nonlinear bond
-<LI><A HREF = "bond_quartic.html">bond_style quartic</A> - breakable quartic bond
-<LI><A HREF = "bond_table.html">bond_style table</A> - tabulated by bond length 
-</UL>
-<HR>
+links to the individual styles are given in the bond section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
+<ul class="simple">
+<li><a class="reference internal" href="bond_none.html"><em>bond_style none</em></a> - turn off bonded interactions</li>
+<li><a class="reference internal" href="bond_hybrid.html"><em>bond_style hybrid</em></a> - define multiple styles of bond interactions</li>
+<li><a class="reference internal" href="bond_class2.html"><em>bond_style class2</em></a> - COMPASS (class 2) bond</li>
+<li><a class="reference internal" href="bond_fene.html"><em>bond_style fene</em></a> - FENE (finite-extensible non-linear elastic) bond</li>
+<li><a class="reference internal" href="bond_fene_expand.html"><em>bond_style fene/expand</em></a> - FENE bonds with variable size particles</li>
+<li><a class="reference internal" href="bond_harmonic.html"><em>bond_style harmonic</em></a> - harmonic bond</li>
+<li><a class="reference internal" href="bond_morse.html"><em>bond_style morse</em></a> - Morse bond</li>
+<li><a class="reference internal" href="bond_nonlinear.html"><em>bond_style nonlinear</em></a> - nonlinear bond</li>
+<li><a class="reference internal" href="bond_quartic.html"><em>bond_style quartic</em></a> - breakable quartic bond</li>
+<li><a class="reference internal" href="bond_table.html"><em>bond_style table</em></a> - tabulated by bond length</li>
+</ul>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command must come after the simulation box is defined by a
+<a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>, or
+<a class="reference internal" href="create_box.html"><em>create_box</em></a> command.</p>
+<p>A bond style must be defined before any bond coefficients are set,
+either in the input script or in a data file.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="bond_style.html"><em>bond_style</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This command must come after the simulation box is defined by a
-<A HREF = "read_data.html">read_data</A>, <A HREF = "read_restart.html">read_restart</A>, or
-<A HREF = "create_box.html">create_box</A> command.
-</P>
-<P>A bond style must be defined before any bond coefficients are set,
-either in the input script or in a data file.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "bond_style.html">bond_style</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
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diff --git a/doc/bond_fene.html b/doc/bond_fene.html
index e75edad892..90efb06834 100644
--- a/doc/bond_fene.html
+++ b/doc/bond_fene.html
@@ -1,96 +1,264 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>bond_style fene command 
-</H3>
-<H3>bond_style fene/kk command 
-</H3>
-<H3>bond_style fene/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>bond_style fene 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>bond_style fene
-bond_coeff 1 30.0 1.5 1.0 1.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>fene</I> bond style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/bond_fene.jpg">
-</CENTER>
-<P>to define a finite extensible nonlinear elastic (FENE) potential
-<A HREF = "#Kremer">(Kremer)</A>, used for bead-spring polymer models.  The first
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>bond_style fene command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="bond-style-fene-command">
+<span id="index-0"></span><h1>bond_style fene command<a class="headerlink" href="#bond-style-fene-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="bond-style-fene-kk-command">
+<h1>bond_style fene/kk command<a class="headerlink" href="#bond-style-fene-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="bond-style-fene-omp-command">
+<h1>bond_style fene/omp command<a class="headerlink" href="#bond-style-fene-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>bond_style fene
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>bond_style fene
+bond_coeff 1 30.0 1.5 1.0 1.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>fene</em> bond style uses the potential</p>
+<img alt="_images/bond_fene.jpg" class="align-center" src="_images/bond_fene.jpg" />
+<p>to define a finite extensible nonlinear elastic (FENE) potential
+<a class="reference internal" href="special_bonds.html#kremer"><span>(Kremer)</span></a>, used for bead-spring polymer models.  The first
 term is attractive, the 2nd Lennard-Jones term is repulsive.  The
 first term extends to R0, the maximum extent of the bond.  The 2nd
-term is cutoff at 2^(1/6) sigma, the minimum of the LJ potential.
-</P>
-<P>The following coefficients must be defined for each bond type via the
-<A HREF = "bond_coeff.html">bond_coeff</A> command as in the example above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI>K (energy/distance^2)
-<LI>R0 (distance)
-<LI>epsilon (energy)
-<LI>sigma (distance) 
-</UL>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+term is cutoff at 2^(1/6) sigma, the minimum of the LJ potential.</p>
+<p>The following coefficients must be defined for each bond type via the
+<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command as in the example above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li>K (energy/distance^2)</li>
+<li>R0 (distance)</li>
+<li>epsilon (energy)</li>
+<li>sigma (distance)</li>
+</ul>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This bond style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
+<p>You typically should specify <a class="reference external" href="special_bonds.html&quot;">special_bonds fene</a>
+or <a class="reference internal" href="special_bonds.html"><em>special_bonds lj/coul 0 1 1</em></a> to use this bond
+style.  LAMMPS will issue a warning it that&#8217;s not the case.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="kremer"><strong>(Kremer)</strong> Kremer, Grest, J Chem Phys, 92, 5057 (1990).</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This bond style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-</P>
-<P>You typically should specify <A HREF = "special_bonds.html"">special_bonds fene</A>
-or <A HREF = "special_bonds.html">special_bonds lj/coul 0 1 1</A> to use this bond
-style.  LAMMPS will issue a warning it that's not the case.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "delete_bonds.html">delete_bonds</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
 
-<A NAME = "Kremer"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Kremer)</B> Kremer, Grest, J Chem Phys, 92, 5057 (1990).
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
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+
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+        var DOCUMENTATION_OPTIONS = {
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\ No newline at end of file
diff --git a/doc/bond_fene_expand.html b/doc/bond_fene_expand.html
index db6cc88ae2..a469c1bb63 100644
--- a/doc/bond_fene_expand.html
+++ b/doc/bond_fene_expand.html
@@ -1,99 +1,265 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>bond_style fene/expand command 
-</H3>
-<H3>bond_style fene/expand/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>bond_style fene/expand 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>bond_style fene/expand
-bond_coeff 1 30.0 1.5 1.0 1.0 0.5 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>fene/expand</I> bond style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/bond_fene_expand.jpg">
-</CENTER>
-<P>to define a finite extensible nonlinear elastic (FENE) potential
-<A HREF = "#Kremer">(Kremer)</A>, used for bead-spring polymer models.  The first
-term is attractive, the 2nd Lennard-Jones term is repulsive.
-</P>
-<P>The <I>fene/expand</I> bond style is similar to <I>fene</I> except that an extra
-shift factor of delta (positive or negative) is added to <I>r</I> to
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>bond_style fene/expand command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="bond-style-fene-expand-command">
+<span id="index-0"></span><h1>bond_style fene/expand command<a class="headerlink" href="#bond-style-fene-expand-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="bond-style-fene-expand-omp-command">
+<h1>bond_style fene/expand/omp command<a class="headerlink" href="#bond-style-fene-expand-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>bond_style fene/expand
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>bond_style fene/expand
+bond_coeff 1 30.0 1.5 1.0 1.0 0.5
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>fene/expand</em> bond style uses the potential</p>
+<img alt="_images/bond_fene_expand.jpg" class="align-center" src="_images/bond_fene_expand.jpg" />
+<p>to define a finite extensible nonlinear elastic (FENE) potential
+<a class="reference internal" href="special_bonds.html#kremer"><span>(Kremer)</span></a>, used for bead-spring polymer models.  The first
+term is attractive, the 2nd Lennard-Jones term is repulsive.</p>
+<p>The <em>fene/expand</em> bond style is similar to <em>fene</em> except that an extra
+shift factor of delta (positive or negative) is added to <em>r</em> to
 effectively change the bead size of the bonded atoms.  The first term
 now extends to R0 + delta and the 2nd term is cutoff at 2^(1/6) sigma
-+ delta.
-</P>
-<P>The following coefficients must be defined for each bond type via the
-<A HREF = "bond_coeff.html">bond_coeff</A> command as in the example above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI>K (energy/distance^2)
-<LI>R0 (distance)
-<LI>epsilon (energy)
-<LI>sigma (distance)
-<LI>delta (distance) 
-</UL>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
++ delta.</p>
+<p>The following coefficients must be defined for each bond type via the
+<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command as in the example above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li>K (energy/distance^2)</li>
+<li>R0 (distance)</li>
+<li>epsilon (energy)</li>
+<li>sigma (distance)</li>
+<li>delta (distance)</li>
+</ul>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This bond style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
+<p>You typically should specify <a class="reference external" href="special_bonds.html&quot;">special_bonds fene</a>
+or <a class="reference internal" href="special_bonds.html"><em>special_bonds lj/coul 0 1 1</em></a> to use this bond
+style.  LAMMPS will issue a warning it that&#8217;s not the case.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="kremer"><strong>(Kremer)</strong> Kremer, Grest, J Chem Phys, 92, 5057 (1990).</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This bond style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-</P>
-<P>You typically should specify <A HREF = "special_bonds.html"">special_bonds fene</A>
-or <A HREF = "special_bonds.html">special_bonds lj/coul 0 1 1</A> to use this bond
-style.  LAMMPS will issue a warning it that's not the case.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "delete_bonds.html">delete_bonds</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
 
-<A NAME = "Kremer"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Kremer)</B> Kremer, Grest, J Chem Phys, 92, 5057 (1990).
-</P>
-</HTML>
+  <hr/>
+
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+    <p>
+        &copy; Copyright .
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diff --git a/doc/bond_harmonic.html b/doc/bond_harmonic.html
index f3738011b7..fc25b01261 100644
--- a/doc/bond_harmonic.html
+++ b/doc/bond_harmonic.html
@@ -1,81 +1,254 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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-
-
-<HR>
-
-<H3>bond_style harmonic command 
-</H3>
-<H3>bond_style harmonic/kk command 
-</H3>
-<H3>bond_style harmonic/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>bond_style harmonic 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>bond_style harmonic
-bond_coeff 5 80.0 1.2 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>harmonic</I> bond style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/bond_harmonic.jpg">
-</CENTER>
-<P>where r0 is the equilibrium bond distance.  Note that the usual 1/2
-factor is included in K.
-</P>
-<P>The following coefficients must be defined for each bond type via the
-<A HREF = "bond_coeff.html">bond_coeff</A> command as in the example above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI>K (energy/distance^2)
-<LI>r0 (distance) 
-</UL>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+      
+      <div class="wy-nav-content">
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+  <ul class="wy-breadcrumbs">
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+      
+    <li>bond_style harmonic command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
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+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="bond-style-harmonic-command">
+<span id="index-0"></span><h1>bond_style harmonic command<a class="headerlink" href="#bond-style-harmonic-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="bond-style-harmonic-kk-command">
+<h1>bond_style harmonic/kk command<a class="headerlink" href="#bond-style-harmonic-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="bond-style-harmonic-omp-command">
+<h1>bond_style harmonic/omp command<a class="headerlink" href="#bond-style-harmonic-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>bond_style harmonic
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>bond_style harmonic
+bond_coeff 5 80.0 1.2
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>harmonic</em> bond style uses the potential</p>
+<img alt="_images/bond_harmonic.jpg" class="align-center" src="_images/bond_harmonic.jpg" />
+<p>where r0 is the equilibrium bond distance.  Note that the usual 1/2
+factor is included in K.</p>
+<p>The following coefficients must be defined for each bond type via the
+<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command as in the example above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li>K (energy/distance^2)</li>
+<li>r0 (distance)</li>
+</ul>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This bond style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This bond style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "delete_bonds.html">delete_bonds</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
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diff --git a/doc/bond_harmonic_shift.html b/doc/bond_harmonic_shift.html
index 04b686a1ab..5630efe1fa 100644
--- a/doc/bond_harmonic_shift.html
+++ b/doc/bond_harmonic_shift.html
@@ -1,85 +1,256 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>bond_style harmonic/shift command 
-</H3>
-<H3>bond_style harmonic/shift/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>bond_style harmonic/shift 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>bond_style harmonic/shift
-bond_coeff 5 10.0 0.5 1.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>harmonic/shift</I> bond style is a shifted harmonic bond that uses
-the potential
-</P>
-<CENTER><IMG SRC = "Eqs/bond_harmonic_shift.jpg">
-</CENTER>
-<P>where r0 is the equilibrium bond distance, and rc the critical distance.
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>bond_style harmonic/shift command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="bond-style-harmonic-shift-command">
+<span id="index-0"></span><h1>bond_style harmonic/shift command<a class="headerlink" href="#bond-style-harmonic-shift-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="bond-style-harmonic-shift-omp-command">
+<h1>bond_style harmonic/shift/omp command<a class="headerlink" href="#bond-style-harmonic-shift-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>bond_style harmonic/shift
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>bond_style harmonic/shift
+bond_coeff 5 10.0 0.5 1.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>harmonic/shift</em> bond style is a shifted harmonic bond that uses
+the potential</p>
+<img alt="_images/bond_harmonic_shift.jpg" class="align-center" src="_images/bond_harmonic_shift.jpg" />
+<p>where r0 is the equilibrium bond distance, and rc the critical distance.
 The potential is -Umin at r0 and zero at rc. The spring constant is
-k = Umin / [ 2 (r0-rc)^2].
-</P>
-<P>The following coefficients must be defined for each bond type via the
-<A HREF = "bond_coeff.html">bond_coeff</A> command as in the example above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI>Umin (energy) 
-</UL>
-<UL><LI>r0 (distance) 
-</UL>
-<UL><LI>rc (distance) 
-</UL>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+k = Umin / [ 2 (r0-rc)^2].</p>
+<p>The following coefficients must be defined for each bond type via the
+<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command as in the example above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li>Umin (energy)</li>
+<li>r0 (distance)</li>
+<li>rc (distance)</li>
+</ul>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This bond style can only be used if LAMMPS was built with the
+USER-MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
+section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a>,
+<a class="reference internal" href="bond_harmonic.html"><em>bond_harmonic</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This bond style can only be used if LAMMPS was built with the
-USER-MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
-section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "delete_bonds.html">delete_bonds</A>,
-<A HREF = "bond_harmonic.html">bond_harmonic</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+
+</footer>
+
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+      </div>
+
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+
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+  
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+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
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\ No newline at end of file
diff --git a/doc/bond_harmonic_shift_cut.html b/doc/bond_harmonic_shift_cut.html
index 9240cd1320..2452682832 100644
--- a/doc/bond_harmonic_shift_cut.html
+++ b/doc/bond_harmonic_shift_cut.html
@@ -1,84 +1,257 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
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+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
+  <title>bond_style harmonic/shift/cut command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
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+<div role="search">
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>bond_style harmonic/shift/cut command 
-</H3>
-<H3>bond_style harmonic/shift/cut/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>bond_style harmonic/shift/cut 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>bond_style harmonic/shift/cut
-bond_coeff 5 10.0 0.5 1.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>harmonic/shift/cut</I> bond style is a shifted harmonic bond that
-uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/bond_harmonic_shift_cut.jpg">
-</CENTER>
-<P>where r0 is the equilibrium bond distance, and rc the critical distance.
-The bond potential is zero for distances r > rc. The potential is -Umin
-at r0 and zero at rc. The spring constant is k = Umin / [ 2 (r0-rc)^2].
-</P>
-<P>The following coefficients must be defined for each bond type via the
-<A HREF = "bond_coeff.html">bond_coeff</A> command as in the example above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI>Umin (energy)
-<LI>r0 (distance)
-<LI>rc (distance) 
-</UL>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>bond_style harmonic/shift/cut command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="bond-style-harmonic-shift-cut-command">
+<span id="index-0"></span><h1>bond_style harmonic/shift/cut command<a class="headerlink" href="#bond-style-harmonic-shift-cut-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="bond-style-harmonic-shift-cut-omp-command">
+<h1>bond_style harmonic/shift/cut/omp command<a class="headerlink" href="#bond-style-harmonic-shift-cut-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>bond_style harmonic/shift/cut
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>bond_style harmonic/shift/cut
+bond_coeff 5 10.0 0.5 1.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>harmonic/shift/cut</em> bond style is a shifted harmonic bond that
+uses the potential</p>
+<img alt="_images/bond_harmonic_shift_cut.jpg" class="align-center" src="_images/bond_harmonic_shift_cut.jpg" />
+<p>where r0 is the equilibrium bond distance, and rc the critical distance.
+The bond potential is zero for distances r &gt; rc. The potential is -Umin
+at r0 and zero at rc. The spring constant is k = Umin / [ 2 (r0-rc)^2].</p>
+<p>The following coefficients must be defined for each bond type via the
+<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command as in the example above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li>Umin (energy)</li>
+<li>r0 (distance)</li>
+<li>rc (distance)</li>
+</ul>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This bond style can only be used if LAMMPS was built with the
+USER-MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
+section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a>,
+<a class="reference internal" href="bond_harmonic.html"><em>bond_harmonic</em></a>,
+<code class="xref doc docutils literal"><span class="pre">bond_harmonicshift</span></code></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This bond style can only be used if LAMMPS was built with the
-USER-MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
-section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "delete_bonds.html">delete_bonds</A>,
-<A HREF = "bond_harmonic.html">bond_harmonic</A>,
-<A HREF = "bond_harmonicshift.html">bond_harmonicshift</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+
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+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
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diff --git a/doc/bond_hybrid.html b/doc/bond_hybrid.html
index 1477766841..db5d941601 100644
--- a/doc/bond_hybrid.html
+++ b/doc/bond_hybrid.html
@@ -1,79 +1,257 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
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-
-
-<HR>
-
-<H3>bond_style hybrid command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>bond_style hybrid style1 style2 ... 
-</PRE>
-<UL><LI>style1,style2 = list of one or more bond styles 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>bond_style hybrid harmonic fene
+      
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+            <a href="Section_commands.html#comm">Commands</a>
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+  <hr/>
+  
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+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="bond-style-hybrid-command">
+<span id="index-0"></span><h1>bond_style hybrid command<a class="headerlink" href="#bond-style-hybrid-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>bond_style hybrid style1 style2 ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>style1,style2 = list of one or more bond styles</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>bond_style hybrid harmonic fene
 bond_coeff 1 harmonic 80.0 1.2
-bond_coeff 2* fene 30.0 1.5 1.0 1.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>hybrid</I> style enables the use of multiple bond styles in one
+bond_coeff 2* fene 30.0 1.5 1.0 1.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>hybrid</em> style enables the use of multiple bond styles in one
 simulation.  A bond style is assigned to each bond type.  For example,
 bonds in a polymer flow (of bond type 1) could be computed with a
-<I>fene</I> potential and bonds in the wall boundary (of bond type 2) could
-be computed with a <I>harmonic</I> potential.  The assignment of bond type
-to style is made via the <A HREF = "bond_coeff.html">bond_coeff</A> command or in
-the data file.
-</P>
-<P>In the bond_coeff commands, the name of a bond style must be added
+<em>fene</em> potential and bonds in the wall boundary (of bond type 2) could
+be computed with a <em>harmonic</em> potential.  The assignment of bond type
+to style is made via the <a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command or in
+the data file.</p>
+<p>In the bond_coeff commands, the name of a bond style must be added
 after the bond type, with the remaining coefficients being those
 appropriate to that style.  In the example above, the 2 bond_coeff
-commands set bonds of bond type 1 to be computed with a <I>harmonic</I>
+commands set bonds of bond type 1 to be computed with a <em>harmonic</em>
 potential with coefficients 80.0, 1.2 for K, r0.  All other bond types
-(2-N) are computed with a <I>fene</I> potential with coefficients 30.0,
-1.5, 1.0, 1.0 for K, R0, epsilon, sigma.
-</P>
-<P>If bond coefficients are specified in the data file read via the
-<A HREF = "read_data.html">read_data</A> command, then the same rule applies.
-E.g. "harmonic" or "fene" must be added after the bond type, for each
-line in the "Bond Coeffs" section, e.g.
-</P>
-<PRE>Bond Coeffs 
-</PRE>
-<PRE>1 harmonic 80.0 1.2
+(2-N) are computed with a <em>fene</em> potential with coefficients 30.0,
+1.5, 1.0, 1.0 for K, R0, epsilon, sigma.</p>
+<p>If bond coefficients are specified in the data file read via the
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command, then the same rule applies.
+E.g. &#8220;harmonic&#8221; or &#8220;fene&#8221; must be added after the bond type, for each
+line in the &#8220;Bond Coeffs&#8221; section, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>Bond Coeffs
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>1 harmonic 80.0 1.2
 2 fene 30.0 1.5 1.0 1.0
-... 
-</PRE>
-<P>A bond style of <I>none</I> with no additional coefficients can be used in
+...
+</pre></div>
+</div>
+<p>A bond style of <em>none</em> with no additional coefficients can be used in
 place of a bond style, either in a input script bond_coeff command or
 in the data file, if you desire to turn off interactions for specific
-bond types.
-</P>
-<HR>
+bond types.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This bond style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
+<p>Unlike other bond styles, the hybrid bond style does not store bond
+coefficient info for individual sub-styles in a <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Thus when retarting a simulation from a restart
+file, you need to re-specify bond_coeff commands.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This bond style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-</P>
-<P>Unlike other bond styles, the hybrid bond style does not store bond
-coefficient info for individual sub-styles in a <A HREF = "restart.html">binary restart
-files</A>.  Thus when retarting a simulation from a restart
-file, you need to re-specify bond_coeff commands.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "delete_bonds.html">delete_bonds</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
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diff --git a/doc/bond_morse.html b/doc/bond_morse.html
index 38fd439571..dc5d320f23 100644
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+++ b/doc/bond_morse.html
@@ -1,80 +1,252 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>bond_style morse command 
-</H3>
-<H3>bond_style morse/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>bond_style morse 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>bond_style morse
-bond_coeff 5 1.0 2.0 1.2 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>morse</I> bond style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/bond_morse.jpg">
-</CENTER>
-<P>where r0 is the equilibrium bond distance, alpha is a stiffness
-parameter, and D determines the depth of the potential well.
-</P>
-<P>The following coefficients must be defined for each bond type via the
-<A HREF = "bond_coeff.html">bond_coeff</A> command as in the example above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI>D (energy)
-<LI>alpha (inverse distance)
-<LI>r0 (distance) 
-</UL>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+      
+      <div class="wy-nav-content">
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+  <ul class="wy-breadcrumbs">
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+      
+    <li>bond_style morse command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="bond-style-morse-command">
+<span id="index-0"></span><h1>bond_style morse command<a class="headerlink" href="#bond-style-morse-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="bond-style-morse-omp-command">
+<h1>bond_style morse/omp command<a class="headerlink" href="#bond-style-morse-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>bond_style morse
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>bond_style morse
+bond_coeff 5 1.0 2.0 1.2
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>morse</em> bond style uses the potential</p>
+<img alt="_images/bond_morse.jpg" class="align-center" src="_images/bond_morse.jpg" />
+<p>where r0 is the equilibrium bond distance, alpha is a stiffness
+parameter, and D determines the depth of the potential well.</p>
+<p>The following coefficients must be defined for each bond type via the
+<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command as in the example above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li>D (energy)</li>
+<li>alpha (inverse distance)</li>
+<li>r0 (distance)</li>
+</ul>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This bond style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This bond style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "delete_bonds.html">delete_bonds</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
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+
+        </div>
+      </div>
+
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+
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+  
+
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+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
+            FILE_SUFFIX:'.html',
+            HAS_SOURCE:  true
+        };
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\ No newline at end of file
diff --git a/doc/bond_none.html b/doc/bond_none.html
index ed59eca4c2..dcfad5e8bd 100644
--- a/doc/bond_none.html
+++ b/doc/bond_none.html
@@ -1,34 +1,218 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+  
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+  
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+  
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+    
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+    <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>bond_style none command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>bond_style none 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>bond_style none 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Using a bond style of none means bond forces are not computed, even if
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>bond_style none command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="bond-style-none-command">
+<span id="index-0"></span><h1>bond_style none command<a class="headerlink" href="#bond-style-none-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>bond_style none
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>bond_style none
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Using a bond style of none means bond forces are not computed, even if
 pairs of bonded atoms were listed in the data file read by the
-<A HREF = "read_data.html">read_data</A> command.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+<p><strong>Related commands:</strong> none</p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
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\ No newline at end of file
diff --git a/doc/bond_nonlinear.html b/doc/bond_nonlinear.html
index f920a20e0e..ee59d97828 100644
--- a/doc/bond_nonlinear.html
+++ b/doc/bond_nonlinear.html
@@ -1,86 +1,254 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
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+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
+  <title>bond_style nonlinear command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
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+  
+
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+  
+    
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+  
+    <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
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+
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+</head>
+
+<body class="wy-body-for-nav" role="document">
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+      <div class="wy-side-nav-search">
+        
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+        
+
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+        </a>
+
+        
+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
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+  </form>
+</div>
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+      </div>
+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>bond_style nonlinear command 
-</H3>
-<H3>bond_style nonlinear/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>bond_style nonlinear 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>bond_style nonlinear
-bond_coeff 2 100.0 1.1 1.4 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>nonlinear</I> bond style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/bond_nonlinear.jpg">
-</CENTER>
-<P>to define an anharmonic spring <A HREF = "#Rector">(Rector)</A> of equilibrium
-length r0 and maximum extension lamda.
-</P>
-<P>The following coefficients must be defined for each bond type via the
-<A HREF = "bond_coeff.html">bond_coeff</A> command as in the example above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI>epsilon (energy)
-<LI>r0 (distance)
-<LI>lamda (distance) 
-</UL>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>bond_style nonlinear command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="bond-style-nonlinear-command">
+<span id="index-0"></span><h1>bond_style nonlinear command<a class="headerlink" href="#bond-style-nonlinear-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="bond-style-nonlinear-omp-command">
+<h1>bond_style nonlinear/omp command<a class="headerlink" href="#bond-style-nonlinear-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>bond_style nonlinear
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>bond_style nonlinear
+bond_coeff 2 100.0 1.1 1.4
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>nonlinear</em> bond style uses the potential</p>
+<img alt="_images/bond_nonlinear.jpg" class="align-center" src="_images/bond_nonlinear.jpg" />
+<p>to define an anharmonic spring <a class="reference internal" href="#rector"><span>(Rector)</span></a> of equilibrium
+length r0 and maximum extension lamda.</p>
+<p>The following coefficients must be defined for each bond type via the
+<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command as in the example above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li>epsilon (energy)</li>
+<li>r0 (distance)</li>
+<li>lamda (distance)</li>
+</ul>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This bond style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="rector"><strong>(Rector)</strong> Rector, Van Swol, Henderson, Molecular Physics, 82, 1009 (1994).</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This bond style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "delete_bonds.html">delete_bonds</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
 
-<A NAME = "Rector"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Rector)</B> Rector, Van Swol, Henderson, Molecular Physics, 82, 1009 (1994).
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
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+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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diff --git a/doc/bond_quartic.html b/doc/bond_quartic.html
index 403af0aa18..e744669cb6 100644
--- a/doc/bond_quartic.html
+++ b/doc/bond_quartic.html
@@ -1,119 +1,286 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>bond_style quartic command 
-</H3>
-<H3>bond_style quartic/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>bond_style quartic 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>bond_style quartic
-bond_coeff 2 1200 -0.55 0.25 1.3 34.6878 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>quartic</I> bond style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/bond_quartic.jpg">
-</CENTER>
-<P>to define a bond that can be broken as the simulation proceeds (e.g.
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>bond_style quartic command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="bond-style-quartic-command">
+<span id="index-0"></span><h1>bond_style quartic command<a class="headerlink" href="#bond-style-quartic-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="bond-style-quartic-omp-command">
+<h1>bond_style quartic/omp command<a class="headerlink" href="#bond-style-quartic-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>bond_style quartic
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>bond_style quartic
+bond_coeff 2 1200 -0.55 0.25 1.3 34.6878
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>quartic</em> bond style uses the potential</p>
+<img alt="_images/bond_quartic.jpg" class="align-center" src="_images/bond_quartic.jpg" />
+<p>to define a bond that can be broken as the simulation proceeds (e.g.
 due to a polymer being stretched).  The sigma and epsilon used in the
-LJ portion of the formula are both set equal to 1.0 by LAMMPS.
-</P>
-<P>The following coefficients must be defined for each bond type via the
-<A HREF = "bond_coeff.html">bond_coeff</A> command as in the example above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI>K (energy/distance^4)
-<LI>B1 (distance)
-<LI>B2 (distance)
-<LI>Rc (distance)
-<LI>U0 (energy) 
-</UL>
-<P>This potential was constructed to mimic the FENE bond potential for
+LJ portion of the formula are both set equal to 1.0 by LAMMPS.</p>
+<p>The following coefficients must be defined for each bond type via the
+<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command as in the example above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li>K (energy/distance^4)</li>
+<li>B1 (distance)</li>
+<li>B2 (distance)</li>
+<li>Rc (distance)</li>
+<li>U0 (energy)</li>
+</ul>
+<p>This potential was constructed to mimic the FENE bond potential for
 coarse-grained polymer chains.  When monomers with sigma = epsilon =
 1.0 are used, the following choice of parameters gives a quartic
 potential that looks nearly like the FENE potential: K = 1200, B1 =
 -0.55, B2 = 0.25, Rc = 1.3, and U0 = 34.6878.  Different parameters
-can be specified using the <A HREF = "bond_coeff.html">bond_coeff</A> command, but
+can be specified using the <a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command, but
 you will need to choose them carefully so they form a suitable bond
-potential.
-</P>
-<P>Rc is the cutoff length at which the bond potential goes smoothly to a
-local maximum.  If a bond length ever becomes > Rc, LAMMPS "breaks"
+potential.</p>
+<p>Rc is the cutoff length at which the bond potential goes smoothly to a
+local maximum.  If a bond length ever becomes &gt; Rc, LAMMPS &#8220;breaks&#8221;
 the bond, which means two things.  First, the bond potential is turned
 off by setting its type to 0, and is no longer computed.  Second, a
 pairwise interaction between the two atoms is turned on, since they
-are no longer bonded.
-</P>
-<P>LAMMPS does the second task via a computational sleight-of-hand.  It
+are no longer bonded.</p>
+<p>LAMMPS does the second task via a computational sleight-of-hand.  It
 subtracts the pairwise interaction as part of the bond computation.
 When the bond breaks, the subtraction stops.  For this to work, the
 pairwise interaction must always be computed by the
-<A HREF = "pair_style.html">pair_style</A> command, whether the bond is broken or
-not.  This means that <A HREF = "special_bonds.html">special_bonds</A> must be set
-to 1,1,1, as indicated as a restriction below.
-</P>
-<P>Note that when bonds are dumped to a file via the <A HREF = "dump.html">dump
-local</A> command, bonds with type 0 are not included.  The
-<A HREF = "delete_bonds.html">delete_bonds</A> command can also be used to query the
-status of broken bonds or permanently delete them, e.g.:
-</P>
-<PRE>delete_bonds all stats
-delete_bonds all bond 0 remove 
-</PRE>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+<a class="reference internal" href="pair_style.html"><em>pair_style</em></a> command, whether the bond is broken or
+not.  This means that <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> must be set
+to 1,1,1, as indicated as a restriction below.</p>
+<p>Note that when bonds are dumped to a file via the <a class="reference internal" href="dump.html"><em>dump local</em></a> command, bonds with type 0 are not included.  The
+<a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a> command can also be used to query the
+status of broken bonds or permanently delete them, e.g.:</p>
+<div class="highlight-python"><div class="highlight"><pre>delete_bonds all stats
+delete_bonds all bond 0 remove
+</pre></div>
+</div>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>This bond style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-</P>
-<P>The <I>quartic</I> style requires that <A HREF = "special_bonds.html">special_bonds</A>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This bond style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
+<p>The <em>quartic</em> style requires that <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a>
 parameters be set to 1,1,1.  Three- and four-body interactions (angle,
-dihedral, etc) cannot be used with <I>quartic</I> bonds.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "delete_bonds.html">delete_bonds</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+dihedral, etc) cannot be used with <em>quartic</em> bonds.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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+
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diff --git a/doc/bond_style.html b/doc/bond_style.html
index 135676886d..7848972ea5 100644
--- a/doc/bond_style.html
+++ b/doc/bond_style.html
@@ -1,109 +1,285 @@
-<HTML>
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>bond_style command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>bond_style style args 
-</PRE>
-<UL><LI>style = <I>none</I> or <I>hybrid</I> or <I>class2</I> or <I>fene</I> or <I>fene/expand</I> or         <I>harmonic</I> or <I>morse</I> or <I>nonlinear</I> or <I>quartic</I> 
-</UL>
-<PRE>  args = none for any style except <I>hybrid</I>
-  <I>hybrid</I> args = list of one or more styles 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>bond_style harmonic
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+  <ul class="wy-breadcrumbs">
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+      
+    <li>bond_style command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
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+  <hr/>
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+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="bond-style-command">
+<span id="index-0"></span><h1>bond_style command<a class="headerlink" href="#bond-style-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>bond_style style args
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>none</em> or <em>hybrid</em> or <em>class2</em> or <em>fene</em> or <em>fene/expand</em> or         <em>harmonic</em> or <em>morse</em> or <em>nonlinear</em> or <em>quartic</em></li>
+</ul>
+<pre class="literal-block">
+args = none for any style except <em>hybrid</em>
+  <em>hybrid</em> args = list of one or more styles
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>bond_style harmonic
 bond_style fene
-bond_style hybrid harmonic fene 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Set the formula(s) LAMMPS uses to compute bond interactions between
+bond_style hybrid harmonic fene
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Set the formula(s) LAMMPS uses to compute bond interactions between
 pairs of atoms.  In LAMMPS, a bond differs from a pairwise
-interaction, which are set via the <A HREF = "pair_style.html">pair_style</A>
+interaction, which are set via the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a>
 command.  Bonds are defined between specified pairs of atoms and
 remain in force for the duration of the simulation (unless the bond
 breaks which is possible in some bond potentials).  The list of bonded
-atoms is read in by a <A HREF = "read_data.html">read_data</A> or
-<A HREF = "read_restart.html">read_restart</A> command from a data or restart file.
+atoms is read in by a <a class="reference internal" href="read_data.html"><em>read_data</em></a> or
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command from a data or restart file.
 By contrast, pair potentials are typically defined between all pairs
 of atoms within a cutoff distance and the set of active interactions
-changes over time.
-</P>
-<P>Hybrid models where bonds are computed using different bond potentials
-can be setup using the <I>hybrid</I> bond style.
-</P>
-<P>The coefficients associated with a bond style can be specified in a
-data or restart file or via the <A HREF = "bond_coeff.html">bond_coeff</A> command.
-</P>
-<P>All bond potentials store their coefficient data in binary restart
-files which means bond_style and <A HREF = "bond_coeff.html">bond_coeff</A> commands
+changes over time.</p>
+<p>Hybrid models where bonds are computed using different bond potentials
+can be setup using the <em>hybrid</em> bond style.</p>
+<p>The coefficients associated with a bond style can be specified in a
+data or restart file or via the <a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command.</p>
+<p>All bond potentials store their coefficient data in binary restart
+files which means bond_style and <a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> commands
 do not need to be re-specified in an input script that restarts a
-simulation.  See the <A HREF = "read_restart.html">read_restart</A> command for
+simulation.  See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for
 details on how to do this.  The one exception is that bond_style
-<I>hybrid</I> only stores the list of sub-styles in the restart file; bond
-coefficients need to be re-specified.
-</P>
-<P>IMPORTANT NOTE: When both a bond and pair style is defined, the
-<A HREF = "special_bonds.html">special_bonds</A> command often needs to be used to
+<em>hybrid</em> only stores the list of sub-styles in the restart file; bond
+coefficients need to be re-specified.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">When both a bond and pair style is defined, the
+<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command often needs to be used to
 turn off (or weight) the pairwise interaction that would otherwise
-exist between 2 bonded atoms.
-</P>
-<P>In the formulas listed for each bond style, <I>r</I> is the distance
-between the 2 atoms in the bond.
-</P>
-<HR>
-
-<P>Here is an alphabetic list of bond styles defined in LAMMPS.  Click on
+exist between 2 bonded atoms.</p>
+</div>
+<p>In the formulas listed for each bond style, <em>r</em> is the distance
+between the 2 atoms in the bond.</p>
+<hr class="docutils" />
+<p>Here is an alphabetic list of bond styles defined in LAMMPS.  Click on
 the style to display the formula it computes and coefficients
-specified by the associated <A HREF = "bond_coeff.html">bond_coeff</A> command.
-</P>
-<P>Note that there are also additional bond styles submitted by users
+specified by the associated <a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command.</p>
+<p>Note that there are also additional bond styles submitted by users
 which are included in the LAMMPS distribution.  The list of these with
-links to the individual styles are given in the bond section of <A HREF = "Section_commands.html#cmd_5">this
-page</A>.
-</P>
-<UL><LI><A HREF = "bond_none.html">bond_style none</A> - turn off bonded interactions
-<LI><A HREF = "bond_hybrid.html">bond_style hybrid</A> - define multiple styles of bond interactions 
-</UL>
-<UL><LI><A HREF = "bond_class2.html">bond_style class2</A> - COMPASS (class 2) bond
-<LI><A HREF = "bond_fene.html">bond_style fene</A> - FENE (finite-extensible non-linear elastic) bond
-<LI><A HREF = "bond_fene_expand.html">bond_style fene/expand</A> - FENE bonds with variable size particles
-<LI><A HREF = "bond_harmonic.html">bond_style harmonic</A> - harmonic bond
-<LI><A HREF = "bond_morse.html">bond_style morse</A> - Morse bond
-<LI><A HREF = "bond_nonlinear.html">bond_style nonlinear</A> - nonlinear bond
-<LI><A HREF = "bond_quartic.html">bond_style quartic</A> - breakable quartic bond
-<LI><A HREF = "bond_table.html">bond_style table</A> - tabulated by bond length 
-</UL>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>Bond styles can only be set for atom styles that allow bonds to be
-defined.
-</P>
-<P>Most bond styles are part of the MOLECULE package.  They are only
-enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
+links to the individual styles are given in the bond section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
+<ul class="simple">
+<li><a class="reference internal" href="bond_none.html"><em>bond_style none</em></a> - turn off bonded interactions</li>
+<li><a class="reference internal" href="bond_hybrid.html"><em>bond_style hybrid</em></a> - define multiple styles of bond interactions</li>
+<li><a class="reference internal" href="bond_class2.html"><em>bond_style class2</em></a> - COMPASS (class 2) bond</li>
+<li><a class="reference internal" href="bond_fene.html"><em>bond_style fene</em></a> - FENE (finite-extensible non-linear elastic) bond</li>
+<li><a class="reference internal" href="bond_fene_expand.html"><em>bond_style fene/expand</em></a> - FENE bonds with variable size particles</li>
+<li><a class="reference internal" href="bond_harmonic.html"><em>bond_style harmonic</em></a> - harmonic bond</li>
+<li><a class="reference internal" href="bond_morse.html"><em>bond_style morse</em></a> - Morse bond</li>
+<li><a class="reference internal" href="bond_nonlinear.html"><em>bond_style nonlinear</em></a> - nonlinear bond</li>
+<li><a class="reference internal" href="bond_quartic.html"><em>bond_style quartic</em></a> - breakable quartic bond</li>
+<li><a class="reference internal" href="bond_table.html"><em>bond_style table</em></a> - tabulated by bond length</li>
+</ul>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>Bond styles can only be set for atom styles that allow bonds to be
+defined.</p>
+<p>Most bond styles are part of the MOLECULE package.  They are only
+enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.
 The doc pages for individual bond potentials tell if it is part of a
-package.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "delete_bonds.html">delete_bonds</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>bond_style none
-</P>
-</HTML>
+package.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>bond_style none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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+++ b/doc/bond_table.html
@@ -1,90 +1,205 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>bond_style table command 
-</H3>
-<H3>bond_style table/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>bond_style table style N 
-</PRE>
-<UL><LI>style = <I>linear</I> or <I>spline</I> = method of interpolation
-<LI>N = use N values in table 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>bond_style table linear 1000
-bond_coeff 1 file.table ENTRY1 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>table</I> creates interpolation tables of length <I>N</I> from bond
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>bond_style table command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="bond-style-table-command">
+<span id="index-0"></span><h1>bond_style table command<a class="headerlink" href="#bond-style-table-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="bond-style-table-omp-command">
+<h1>bond_style table/omp command<a class="headerlink" href="#bond-style-table-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>bond_style table style N
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>linear</em> or <em>spline</em> = method of interpolation</li>
+<li>N = use N values in table</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>bond_style table linear 1000
+bond_coeff 1 file.table ENTRY1
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>table</em> creates interpolation tables of length <em>N</em> from bond
 potential and force values listed in a file(s) as a function of bond
-length.  The files are read by the <A HREF = "bond_coeff.html">bond_coeff</A>
-command.
-</P>
-<P>The interpolation tables are created by fitting cubic splines to the
-file values and interpolating energy and force values at each of <I>N</I>
+length.  The files are read by the <a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>
+command.</p>
+<p>The interpolation tables are created by fitting cubic splines to the
+file values and interpolating energy and force values at each of <em>N</em>
 distances.  During a simulation, these tables are used to interpolate
 energy and force values as needed.  The interpolation is done in one
-of 2 styles: <I>linear</I> or <I>spline</I>.
-</P>
-<P>For the <I>linear</I> style, the bond length is used to find 2 surrounding
+of 2 styles: <em>linear</em> or <em>spline</em>.</p>
+<p>For the <em>linear</em> style, the bond length is used to find 2 surrounding
 table values from which an energy or force is computed by linear
-interpolation.
-</P>
-<P>For the <I>spline</I> style, a cubic spline coefficients are computed and
-stored at each of the <I>N</I> values in the table.  The bond length is
+interpolation.</p>
+<p>For the <em>spline</em> style, a cubic spline coefficients are computed and
+stored at each of the <em>N</em> values in the table.  The bond length is
 used to find the appropriate set of coefficients which are used to
-evaluate a cubic polynomial which computes the energy or force.
-</P>
-<P>The following coefficients must be defined for each bond type via the
-<A HREF = "bond_coeff.html">bond_coeff</A> command as in the example above.
-</P>
-<UL><LI>filename
-<LI>keyword 
-</UL>
-<P>The filename specifies a file containing tabulated energy and force
+evaluate a cubic polynomial which computes the energy or force.</p>
+<p>The following coefficients must be defined for each bond type via the
+<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command as in the example above.</p>
+<ul class="simple">
+<li>filename</li>
+<li>keyword</li>
+</ul>
+<p>The filename specifies a file containing tabulated energy and force
 values.  The keyword specifies a section of the file.  The format of
-this file is described below.
-</P>
-<HR>
-
-<P>The format of a tabulated file is as follows (without the
-parenthesized comments):
-</P>
-<PRE># Bond potential for harmonic (one or more comment or blank lines) 
-</PRE>
-<PRE>HAM                           (keyword is the first text on line)
+this file is described below.</p>
+<hr class="docutils" />
+<p>The format of a tabulated file is as follows (without the
+parenthesized comments):</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="c"># Bond potential for harmonic (one or more comment or blank lines)</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>HAM                           (keyword is the first text on line)
 N 101 FP 0 0 EQ 0.5           (N, FP, EQ  parameters)
                               (blank line)
 1 0.00 338.0000 1352.0000     (index, bond-length, energy, force)
 2 0.01 324.6152 1324.9600
 ...
-101 1.00 338.0000 -1352.0000 
-</PRE>
-<P>A section begins with a non-blank line whose 1st character is not a
-"#"; blank lines or lines starting with "#" can be used as comments
+101 1.00 338.0000 -1352.0000
+</pre></div>
+</div>
+<p>A section begins with a non-blank line whose 1st character is not a
+&#8220;#&#8221;; blank lines or lines starting with &#8220;#&#8221; can be used as comments
 between sections.  The first line begins with a keyword which
 identifies the section.  The line can contain additional text, but the
 initial text must match the argument specified in the
-<A HREF = "bond_coeff.html">bond_coeff</A> command.  The next line lists (in any
+<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command.  The next line lists (in any
 order) one or more parameters for the table.  Each parameter is a
-keyword followed by one or more numeric values.
-</P>
-<P>The parameter "N" is required and its value is the number of table
-entries that follow.  Note that this may be different than the <I>N</I>
-specified in the <A HREF = "bond_style.html">bond_style table</A> command.  Let
-Ntable = <I>N</I> in the bond_style command, and Nfile = "N" in the
+keyword followed by one or more numeric values.</p>
+<p>The parameter &#8220;N&#8221; is required and its value is the number of table
+entries that follow.  Note that this may be different than the <em>N</em>
+specified in the <a class="reference internal" href="bond_style.html"><em>bond_style table</em></a> command.  Let
+Ntable = <em>N</em> in the bond_style command, and Nfile = &#8220;N&#8221; in the
 tabulated file.  What LAMMPS does is a preliminary interpolation by
 creating splines using the Nfile tabulated values as nodal points.  It
 uses these to interpolate as needed to generate energy and force
@@ -93,68 +208,117 @@ Ntable are then used as described above, when computing energy and
 force for individual bond lengths.  This means that if you want the
 interpolation tables of length Ntable to match exactly what is in the
 tabulated file (with effectively no preliminary interpolation), you
-should set Ntable = Nfile.
-</P>
-<P>The "FP" parameter is optional.  If used, it is followed by two values
+should set Ntable = Nfile.</p>
+<p>The &#8220;FP&#8221; parameter is optional.  If used, it is followed by two values
 fplo and fphi, which are the derivatives of the force at the innermost
 and outermost bond lengths.  These values are needed by the spline
-construction routines.  If not specified by the "FP" parameter, they
+construction routines.  If not specified by the &#8220;FP&#8221; parameter, they
 are estimated (less accurately) by the first two and last two force
-values in the table.
-</P>
-<P>The "EQ" parameter is also optional.  If used, it is followed by a the
-equilibrium bond length, which is used, for example, by the <A HREF = "fix_shake.html">fix
-shake</A> command.  If not used, the equilibrium bond
-length is set to 0.0.
-</P>
-<P>Following a blank line, the next N lines list the tabulated values.
+values in the table.</p>
+<p>The &#8220;EQ&#8221; parameter is also optional.  If used, it is followed by a the
+equilibrium bond length, which is used, for example, by the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command.  If not used, the equilibrium bond
+length is set to 0.0.</p>
+<p>Following a blank line, the next N lines list the tabulated values.
 On each line, the 1st value is the index from 1 to N, the 2nd value is
 the bond length r (in distance units), the 3rd value is the energy (in
 energy units), and the 4th is the force (in force units).  The bond
 lengths must range from a LO value to a HI value, and increase from
 one line to the next.  If the actual bond length is ever smaller than
 the LO value or larger than the HI value, then the bond energy and
-force is evaluated as if the bond were the LO or HI length.
-</P>
-<P>Note that one file can contain many sections, each with a tabulated
+force is evaluated as if the bond were the LO or HI length.</p>
+<p>Note that one file can contain many sections, each with a tabulated
 potential.  LAMMPS reads the file section by section until it finds
-one that matches the specified keyword.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+one that matches the specified keyword.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This bond style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This bond style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "bond_coeff.html">bond_coeff</A>, <A HREF = "delete_bonds.html">delete_bonds</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
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+
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+        var DOCUMENTATION_OPTIONS = {
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\ No newline at end of file
diff --git a/doc/boundary.html b/doc/boundary.html
index a427194ee1..ddb828d6d1 100644
--- a/doc/boundary.html
+++ b/doc/boundary.html
@@ -1,106 +1,282 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+  
+  <title>boundary command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
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+  
+    
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+      <div class="wy-side-nav-search">
+        
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+          <a href="Manual.html" class="icon icon-home"> LAMMPS
+        
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+        
+        </a>
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+        
+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
+    <input type="hidden" name="check_keywords" value="yes" />
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+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>boundary command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>boundary x y z 
-</PRE>
-<UL><LI>x,y,z = <I>p</I> or <I>s</I> or <I>f</I> or <I>m</I>, one or two letters 
-
-<PRE>  <I>p</I> is periodic
-  <I>f</I> is non-periodic and fixed
-  <I>s</I> is non-periodic and shrink-wrapped
-  <I>m</I> is non-periodic and shrink-wrapped with a minimum value 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>boundary p p f
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>boundary command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="boundary-command">
+<span id="index-0"></span><h1>boundary command<a class="headerlink" href="#boundary-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>boundary x y z
+</pre></div>
+</div>
+<ul class="simple">
+<li>x,y,z = <em>p</em> or <em>s</em> or <em>f</em> or <em>m</em>, one or two letters</li>
+</ul>
+<pre class="literal-block">
+<em>p</em> is periodic
+  <em>f</em> is non-periodic and fixed
+  <em>s</em> is non-periodic and shrink-wrapped
+  <em>m</em> is non-periodic and shrink-wrapped with a minimum value
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>boundary p p f
 boundary p fs p
-boundary s f fm 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Set the style of boundaries for the global simulation box in each
+boundary s f fm
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Set the style of boundaries for the global simulation box in each
 dimension.  A single letter assigns the same style to both the lower
 and upper face of the box.  Two letters assigns the first style to the
 lower face and the second style to the upper face.  The initial size
-of the simulation box is set by the <A HREF = "read_data.html">read_data</A>,
-<A HREF = "read_restart.html">read_restart</A>, or <A HREF = "create_box.html">create_box</A>
-commands.
-</P>
-<P>The style <I>p</I> means the box is periodic, so that particles interact
+of the simulation box is set by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>,
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a>, or <a class="reference internal" href="create_box.html"><em>create_box</em></a>
+commands.</p>
+<p>The style <em>p</em> means the box is periodic, so that particles interact
 across the boundary, and they can exit one end of the box and re-enter
 the other end.  A periodic dimension can change in size due to
-constant pressure boundary conditions or box deformation (see the <A HREF = "fix_nh.html">fix
-npt</A> and <A HREF = "fix_deform.html">fix deform</A> commands).  The <I>p</I>
-style must be applied to both faces of a dimension.
-</P>
-<P>The styles <I>f</I>, <I>s</I>, and <I>m</I> mean the box is non-periodic, so that
+constant pressure boundary conditions or box deformation (see the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> and <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> commands).  The <em>p</em>
+style must be applied to both faces of a dimension.</p>
+<p>The styles <em>f</em>, <em>s</em>, and <em>m</em> mean the box is non-periodic, so that
 particles do not interact across the boundary and do not move from one
-side of the box to the other.
-</P>
-<P>For style <I>f</I>, the position of the face is fixed.  If an atom moves
+side of the box to the other.</p>
+<p>For style <em>f</em>, the position of the face is fixed.  If an atom moves
 outside the face it will be deleted on the next timestep that
 reneighboring occurs.  This will typically generate an error unless
-you have set the <A HREF = "thermo_modify.html">thermo_modify lost</A> option to
-allow for lost atoms.
-</P>
-<P>For style <I>s</I>, the position of the face is set so as to encompass the
+you have set the <a class="reference internal" href="thermo_modify.html"><em>thermo_modify lost</em></a> option to
+allow for lost atoms.</p>
+<p>For style <em>s</em>, the position of the face is set so as to encompass the
 atoms in that dimension (shrink-wrapping), no matter how far they
-move.
-</P>
-<P>For style <I>m</I>, shrink-wrapping occurs, but is bounded by the value
+move.</p>
+<p>For style <em>m</em>, shrink-wrapping occurs, but is bounded by the value
 specified in the data or restart file or set by the
-<A HREF = "create_box.html">create_box</A> command.  For example, if the upper z
+<a class="reference internal" href="create_box.html"><em>create_box</em></a> command.  For example, if the upper z
 face has a value of 50.0 in the data file, the face will always be
 positioned at 50.0 or above, even if the maximum z-extent of all the
 atoms becomes less than 50.0.  This can be useful if you start a
 simulation with an empty box or if you wish to leave room on one side
-of the box, e.g. for atoms to evaporate from a surface.
-</P>
-<P>For triclinic (non-orthogonal) simulation boxes, if the 2nd dimension
+of the box, e.g. for atoms to evaporate from a surface.</p>
+<p>For triclinic (non-orthogonal) simulation boxes, if the 2nd dimension
 of a tilt factor (e.g. y for xy) is periodic, then the periodicity is
 enforced with the tilt factor offset.  If the 1st dimension is
 shrink-wrapped, then the shrink wrapping is applied to the tilted box
 face, to encompass the atoms.  E.g. for a positive xy tilt, the xlo
 and xhi faces of the box are planes tilting in the +y direction as y
 increases.  These tilted planes are shrink-wrapped around the atoms to
-determine the x extent of the box.
-</P>
-<P>See <A HREF = "Section_howto.html#howto_12">Section_howto 12</A> of the doc pages
+determine the x extent of the box.</p>
+<p>See <a class="reference internal" href="Section_howto.html#howto-12"><span>Section_howto 12</span></a> of the doc pages
 for a geometric description of triclinic boxes, as defined by LAMMPS,
 and how to transform these parameters to and from other commonly used
-triclinic representations.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This command cannot be used after the simulation box is defined by a
-<A HREF = "read_data.html">read_data</A> or <A HREF = "create_box.html">create_box</A> command or
-<A HREF = "read_restart.html">read_restart</A> command.  See the
-<A HREF = "change_box.html">change_box</A> command for how to change the simulation
-box boundaries after it has been defined.
-</P>
-<P>For 2d simulations, the z dimension must be periodic.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P>See the <A HREF = "thermo_modify.html">thermo_modify</A> command for a discussion
-of lost atoms.
-</P>
-<P><B>Default:</B>
-</P>
-<PRE>boundary p p p 
-</PRE>
-</HTML>
+triclinic representations.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command cannot be used after the simulation box is defined by a
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="create_box.html"><em>create_box</em></a> command or
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command.  See the
+<a class="reference internal" href="change_box.html"><em>change_box</em></a> command for how to change the simulation
+box boundaries after it has been defined.</p>
+<p>For 2d simulations, the z dimension must be periodic.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p>See the <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a> command for a discussion
+of lost atoms.</p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>boundary p p p
+</pre></div>
+</div>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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diff --git a/doc/box.html b/doc/box.html
index 162087c7ff..927b77c223 100644
--- a/doc/box.html
+++ b/doc/box.html
@@ -1,69 +1,246 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>box command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>box keyword value ... 
-</PRE>
-<UL><LI>one or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>tilt</I> 
-
-<PRE>  <I>tilt</I> value = <I>small</I> or <I>large</I> 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>box tilt large
-box tilt small 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Set attributes of the simulation box.
-</P>
-<P>For triclinic (non-orthogonal) simulation boxes, the <I>tilt</I> keyword
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>box command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="box-command">
+<span id="index-0"></span><h1>box command<a class="headerlink" href="#box-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>box keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>one or more keyword/value pairs may be appended</li>
+<li>keyword = <em>tilt</em></li>
+</ul>
+<pre class="literal-block">
+<em>tilt</em> value = <em>small</em> or <em>large</em>
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>box tilt large
+box tilt small
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Set attributes of the simulation box.</p>
+<p>For triclinic (non-orthogonal) simulation boxes, the <em>tilt</em> keyword
 allows simulation domains to be created with arbitrary tilt factors,
-e.g. via the <A HREF = "create_box.html">create_box</A> or
-<A HREF = "read_data.html">read_data</A> commands.  Tilt factors determine how
-skewed the triclinic box is; see <A HREF = "Section_howto.html#howto_12">this
-section</A> of the manual for a discussion of
-triclinic boxes in LAMMPS.
-</P>
-<P>LAMMPS normally requires that no tilt factor can skew the box more
+e.g. via the <a class="reference internal" href="create_box.html"><em>create_box</em></a> or
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> commands.  Tilt factors determine how
+skewed the triclinic box is; see <a class="reference internal" href="Section_howto.html#howto-12"><span>this section</span></a> of the manual for a discussion of
+triclinic boxes in LAMMPS.</p>
+<p>LAMMPS normally requires that no tilt factor can skew the box more
 than half the distance of the parallel box length, which is the 1st
-dimension in the tilt factor (x for xz).  If <I>tilt</I> is set to
-<I>small</I>, which is the default, then an error will be
-generated if a box is created which exceeds this limit.  If <I>tilt</I>
-is set to <I>large</I>, then no limit is enforced.  You can create
-a box with any tilt factors you wish.
-</P>
-<P>Note that if a simulation box has a large tilt factor, LAMMPS will run
+dimension in the tilt factor (x for xz).  If <em>tilt</em> is set to
+<em>small</em>, which is the default, then an error will be
+generated if a box is created which exceeds this limit.  If <em>tilt</em>
+is set to <em>large</em>, then no limit is enforced.  You can create
+a box with any tilt factors you wish.</p>
+<p>Note that if a simulation box has a large tilt factor, LAMMPS will run
 less efficiently, due to the large volume of communication needed to
-acquire ghost atoms around a processor's irregular-shaped sub-domain.
+acquire ghost atoms around a processor&#8217;s irregular-shaped sub-domain.
 For extreme values of tilt, LAMMPS may also lose atoms and generate an
-error.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This command cannot be used after the simulation box is defined by a
-<A HREF = "read_data.html">read_data</A> or <A HREF = "create_box.html">create_box</A> command or
-<A HREF = "read_restart.html">read_restart</A> command.
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><B>Default:</B>
-</P>
-<P>The default value is tilt = small.
-</P>
-</HTML>
+error.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command cannot be used after the simulation box is defined by a
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="create_box.html"><em>create_box</em></a> command or
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command.</p>
+<p><strong>Related commands:</strong> none</p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The default value is tilt = small.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+
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+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
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\ No newline at end of file
diff --git a/doc/change_box.html b/doc/change_box.html
index c40a3f588b..965a0e2b13 100644
--- a/doc/change_box.html
+++ b/doc/change_box.html
@@ -1,69 +1,188 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
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+        
+      </div>
+      &nbsp;
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>change_box command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>change_box group-ID parameter args ... keyword args ... 
-</PRE>
-<UL><LI>group-ID = ID of group of atoms to (optionally) displace 
-
-<LI>one or more parameter/arg pairs may be appended 
-
-<PRE>parameter = <I>x</I> or <I>y</I> or <I>z</I> or <I>xy</I> or <I>xz</I> or <I>yz</I> or <I>boundary</I> or <I>ortho</I> or <I>triclinic</I> or <I>set</I> or <I>remap</I>
-  <I>x</I>, <I>y</I>, <I>z</I> args = style value(s)
-    style = <I>final</I> or <I>delta</I> or <I>scale</I> or <I>volume</I>
-      <I>final</I> values = lo hi
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>change_box command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="change-box-command">
+<span id="index-0"></span><h1>change_box command<a class="headerlink" href="#change-box-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>change_box group-ID parameter args ... keyword args ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>group-ID = ID of group of atoms to (optionally) displace</li>
+<li>one or more parameter/arg pairs may be appended</li>
+</ul>
+<pre class="literal-block">
+parameter = <em>x</em> or <em>y</em> or <em>z</em> or <em>xy</em> or <em>xz</em> or <em>yz</em> or <em>boundary</em> or <em>ortho</em> or <em>triclinic</em> or <em>set</em> or <em>remap</em>
+  <em>x</em>, <em>y</em>, <em>z</em> args = style value(s)
+    style = <em>final</em> or <em>delta</em> or <em>scale</em> or <em>volume</em>
+      <em>final</em> values = lo hi
         lo hi = box boundaries after displacement (distance units)
-      <I>delta</I> values = dlo dhi
+      <em>delta</em> values = dlo dhi
         dlo dhi = change in box boundaries after displacement (distance units)
-      <I>scale</I> values = factor
+      <em>scale</em> values = factor
         factor = multiplicative factor for change in box length after displacement
-      <I>volume</I> value = none = adjust this dim to preserve volume of system
-  <I>xy</I>, <I>xz</I>, <I>yz</I> args = style value
-    style = <I>final</I> or <I>delta</I>
-      <I>final</I> value = tilt
+      <em>volume</em> value = none = adjust this dim to preserve volume of system
+  <em>xy</em>, <em>xz</em>, <em>yz</em> args = style value
+    style = <em>final</em> or <em>delta</em>
+      <em>final</em> value = tilt
         tilt = tilt factor after displacement (distance units)
-      <I>delta</I> value = dtilt
+      <em>delta</em> value = dtilt
         dtilt = change in tilt factor after displacement (distance units)
-  <I>boundary</I> args = x y z
-    x,y,z = <I>p</I> or <I>s</I> or <I>f</I> or <I>m</I>, one or two letters
-    <I>p</I> is periodic
-    <I>f</I> is non-periodic and fixed
-    <I>s</I> is non-periodic and shrink-wrapped
-    <I>m</I> is non-periodic and shrink-wrapped with a minimum value
-  <I>ortho</I> args = none = change box to orthogonal
-  <I>triclinic</I> args = none = change box to triclinic
-  <I>set</I> args = none = store state of current box
-  <I>remap</I> args = none = remap atom coords from last saved state to current box 
-</PRE>
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>units</I> 
-
-<PRE>  <I>units</I> value = <I>lattice</I> or <I>box</I>
+  <em>boundary</em> args = x y z
+    x,y,z = <em>p</em> or <em>s</em> or <em>f</em> or <em>m</em>, one or two letters
+    <em>p</em> is periodic
+    <em>f</em> is non-periodic and fixed
+    <em>s</em> is non-periodic and shrink-wrapped
+    <em>m</em> is non-periodic and shrink-wrapped with a minimum value
+  <em>ortho</em> args = none = change box to orthogonal
+  <em>triclinic</em> args = none = change box to triclinic
+  <em>set</em> args = none = store state of current box
+  <em>remap</em> args = none = remap atom coords from last saved state to current box
+</pre>
+<ul class="simple">
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>units</em></li>
+</ul>
+<pre class="literal-block">
+<em>units</em> value = <em>lattice</em> or <em>box</em>
     lattice = distances are defined in lattice units
-    box = distances are defined in simulation box units 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>change_box all xy final -2.0 z final 0.0 5.0 boundary p p f remap units box
-change_box all x scale 1.1 y volume z volume remap 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Change the volume and/or shape and/or boundary conditions for the
+    box = distances are defined in simulation box units
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>change_box all xy final -2.0 z final 0.0 5.0 boundary p p f remap units box
+change_box all x scale 1.1 y volume z volume remap
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Change the volume and/or shape and/or boundary conditions for the
 simulation box.  Orthogonal simulation boxes have 3 adjustable size
 parameters (x,y,z).  Triclinic (non-orthogonal) simulation boxes have
 6 adjustable size/shape parameters (x,y,z,xy,xz,yz).  Any or all of
@@ -71,60 +190,59 @@ them can be adjusted independently by this command.  Thus it can be
 used to expand or contract a box, or to apply a shear strain to a
 non-orthogonal box.  It can also be used to change the boundary
 conditions for the simulation box, similar to the
-<A HREF = "boundary.html">boundary</A> command.
-</P>
-<P>The size and shape of the initial simulation box are specified by the
-<A HREF = "create_box.html">create_box</A> or <A HREF = "read_data.html">read_data</A> or
-<A HREF = "read_restart.html">read_restart</A> command used to setup the simulation.
+<a class="reference internal" href="boundary.html"><em>boundary</em></a> command.</p>
+<p>The size and shape of the initial simulation box are specified by the
+<a class="reference internal" href="create_box.html"><em>create_box</em></a> or <a class="reference internal" href="read_data.html"><em>read_data</em></a> or
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command used to setup the simulation.
 The size and shape may be altered by subsequent runs, e.g. by use of
-the <A HREF = "fix_nh.html">fix npt</A> or <A HREF = "fix_deform.html">fix deform</A> commands.
-The <A HREF = "create_box.html">create_box</A>, <A HREF = "read_data.html">read data</A>, and
-<A HREF = "read_restart.html">read_restart</A> commands also determine whether the
+the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> or <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> commands.
+The <a class="reference internal" href="create_box.html"><em>create_box</em></a>, <a class="reference internal" href="read_data.html"><em>read data</em></a>, and
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands also determine whether the
 simulation box is orthogonal or triclinic and their doc pages explain
-the meaning of the xy,xz,yz tilt factors.
-</P>
-<P>See <A HREF = "Section_howto.html#howto_12">Section_howto 12</A> of the doc pages
+the meaning of the xy,xz,yz tilt factors.</p>
+<p>See <a class="reference internal" href="Section_howto.html#howto-12"><span>Section_howto 12</span></a> of the doc pages
 for a geometric description of triclinic boxes, as defined by LAMMPS,
 and how to transform these parameters to and from other commonly used
-triclinic representations.
-</P>
-<P>The keywords used in this command are applied sequentially to the
-simulation box and the atoms in it, in the order specified.
-</P>
-<P>Before the sequence of keywords are invoked, the current box
-size/shape is stored, in case a <I>remap</I> keyword is used to map the
+triclinic representations.</p>
+<p>The keywords used in this command are applied sequentially to the
+simulation box and the atoms in it, in the order specified.</p>
+<p>Before the sequence of keywords are invoked, the current box
+size/shape is stored, in case a <em>remap</em> keyword is used to map the
 atom coordinates from a previously stored box size/shape to the
-current one.
-</P>
-<P>After all the keywords have been processed, any shrink-wrap boundary
-conditions are invoked (see the <A HREF = "boundary.html">boundary</A> command)
+current one.</p>
+<p>After all the keywords have been processed, any shrink-wrap boundary
+conditions are invoked (see the <a class="reference internal" href="boundary.html"><em>boundary</em></a> command)
 which may change simulation box boundaries, and atoms are migrated to
-new owning processors.
-</P>
-<P>IMPORTANT_NOTE: This means that you cannot use the change_box command
+new owning processors.</p>
+<p>IMPORTANT_NOTE: This means that you cannot use the change_box command
 to enlarge a shrink-wrapped box, e.g. to make room to insert more
-atoms via the <A HREF = "create_atoms.html">create_atoms</A> command, because the
+atoms via the <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command, because the
 simulation box will be re-shrink-wrapped before the change_box command
 completes.  Instead you could do something like this, assuming the
 simulation box is non-periodic and atoms extend from 0 to 20 in all
-dimensions:
-</P>
-<PRE>change_box all x final -10 20
-create_atoms 1 single -5 5 5   # this will fail to insert an atom 
-</PRE>
-<PRE>change_box all x final -10 20 boundary f s s
+dimensions:</p>
+<div class="highlight-python"><div class="highlight"><pre>change_box all x final -10 20
+create_atoms 1 single -5 5 5   # this will fail to insert an atom
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>change_box all x final -10 20 boundary f s s
 create_atoms 1 single -5 5 5
-change_box boundary s s s      # this will work 
-</PRE>
-<P>IMPORTANT NOTE: Unlike the earlier "displace_box" version of this
+change_box boundary s s s      # this will work
+</pre></div>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Unlike the earlier &#8220;displace_box&#8221; version of this
 command, atom remapping is NOT performed by default.  This command
 allows remapping to be done in a more general way, exactly when you
 specify it (zero or more times) in the sequence of transformations.
-Thus if you do not use the <I>remap</I> keyword, atom coordinates will not
+Thus if you do not use the <em>remap</em> keyword, atom coordinates will not
 be changed even if the box size/shape changes.  If a uniformly
-strained state is desired, the <I>remap</I> keyword should be specified.
-</P>
-<P>IMPORTANT NOTE: It is possible to lose atoms with this command.
+strained state is desired, the <em>remap</em> keyword should be specified.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">It is possible to lose atoms with this command.
 E.g. by changing the box without remapping the atoms, and having atoms
 end up outside of non-periodic boundaries.  It is also possible to
 alter bonds between atoms straddling a boundary in bad ways.  E.g. by
@@ -132,101 +250,95 @@ converting a boundary from periodic to non-periodic.  It is also
 possible when remapping atoms to put them (nearly) on top of each
 other.  E.g. by converting a boundary from non-periodic to periodic.
 All of these will typically lead to bad dynamics and/or generate error
-messages.
-</P>
-<P>IMPORTANT NOTE: The simulation box size/shape can be changed by
+messages.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The simulation box size/shape can be changed by
 arbitrarily large amounts by this command.  This is not a problem,
 except that the mapping of processors to the simulation box is not
 changed from its initial 3d configuration; see the
-<A HREF = "processors.html">processors</A> command.  Thus, if the box size/shape
+<a class="reference internal" href="processors.html"><em>processors</em></a> command.  Thus, if the box size/shape
 changes dramatically, the mapping of processors to the simulation box
-may not end up as optimal as the initial mapping attempted to be.
-</P>
-<P>IMPORTANT NOTE: Because the keywords used in this command are applied
+may not end up as optimal as the initial mapping attempted to be.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Because the keywords used in this command are applied
 one at a time to the simulation box and the atoms in it, care must be
 taken with triclinic cells to avoid exceeding the limits on skew after
 each transformation in the sequence.  If skew is exceeded before the
 final transformation this can be avoided by changing the order of the
 sequence, or breaking the transformation into two or more smaller
 transformations.  For more information on the allowed limits for box
-skew see the discussion on triclinic boxes on <A HREF = "Section_howto.html#howto_12">this
-page</A>.
-</P>
-<HR>
-
-<P>For the <I>x</I>, <I>y</I>, and <I>z</I> parameters, this is the meaning of their
-styles and values.
-</P>
-<P>For style <I>final</I>, the final lo and hi box boundaries of a dimension
+skew see the discussion on triclinic boxes on <a class="reference internal" href="Section_howto.html#howto-12"><span>this page</span></a>.</p>
+</div>
+<hr class="docutils" />
+<p>For the <em>x</em>, <em>y</em>, and <em>z</em> parameters, this is the meaning of their
+styles and values.</p>
+<p>For style <em>final</em>, the final lo and hi box boundaries of a dimension
 are specified.  The values can be in lattice or box distance units.
-See the discussion of the units keyword below.
-</P>
-<P>For style <I>delta</I>, plus or minus changes in the lo/hi box boundaries
+See the discussion of the units keyword below.</p>
+<p>For style <em>delta</em>, plus or minus changes in the lo/hi box boundaries
 of a dimension are specified.  The values can be in lattice or box
-distance units.  See the discussion of the units keyword below.
-</P>
-<P>For style <I>scale</I>, a multiplicative factor to apply to the box length
+distance units.  See the discussion of the units keyword below.</p>
+<p>For style <em>scale</em>, a multiplicative factor to apply to the box length
 of a dimension is specified.  For example, if the initial box length
 is 10, and the factor is 1.1, then the final box length will be 11.  A
-factor less than 1.0 means compression.
-</P>
-<P>The <I>volume</I> style changes the specified dimension in such a way that
+factor less than 1.0 means compression.</p>
+<p>The <em>volume</em> style changes the specified dimension in such a way that
 the overall box volume remains constant with respect to the operation
-performed by the preceding keyword.  The <I>volume</I> style can only be
+performed by the preceding keyword.  The <em>volume</em> style can only be
 used following a keyword that changed the volume, which is any of the
-<I>x</I>, <I>y</I>, <I>z</I> keywords.  If the preceding keyword "key" had a <I>volume</I>
+<em>x</em>, <em>y</em>, <em>z</em> keywords.  If the preceding keyword &#8220;key&#8221; had a <em>volume</em>
 style, then both it and the current keyword apply to the keyword
-preceding "key".  I.e. this sequence of keywords is allowed:
-</P>
-<PRE>change_box all x scale 1.1 y volume z volume 
-</PRE>
-<P>The <I>volume</I> style changes the associated dimension so that the
+preceding &#8220;key&#8221;.  I.e. this sequence of keywords is allowed:</p>
+<div class="highlight-python"><div class="highlight"><pre>change_box all x scale 1.1 y volume z volume
+</pre></div>
+</div>
+<p>The <em>volume</em> style changes the associated dimension so that the
 overall box volume is unchanged relative to its value before the
-preceding keyword was invoked. 
-</P>
-<P>If the following command is used, then the z box length will shrink by
-the same 1.1 factor the x box length was increased by:
-</P>
-<PRE>change_box all x scale 1.1 z volume 
-</PRE>
-<P>If the following command is used, then the y,z box lengths will each
+preceding keyword was invoked.</p>
+<p>If the following command is used, then the z box length will shrink by
+the same 1.1 factor the x box length was increased by:</p>
+<div class="highlight-python"><div class="highlight"><pre>change_box all x scale 1.1 z volume
+</pre></div>
+</div>
+<p>If the following command is used, then the y,z box lengths will each
 shrink by sqrt(1.1) to keep the volume constant.  In this case, the
 y,z box lengths shrink so as to keep their relative aspect ratio
-constant:
-</P>
-<PRE>change_box all"x scale 1.1 y volume z volume 
-</PRE>
-<P>If the following command is used, then the final box will be a factor
+constant:</p>
+<div class="highlight-python"><div class="highlight"><pre>change_box all&quot;x scale 1.1 y volume z volume
+</pre></div>
+</div>
+<p>If the following command is used, then the final box will be a factor
 of 10% larger in x and y, and a factor of 21% smaller in z, so as to
-keep the volume constant:
-</P>
-<PRE>change_box all x scale 1.1 z volume y scale 1.1 z volume 
-</PRE>
-<P>IMPORTANT NOTE: For solids or liquids, when one dimension of the box
+keep the volume constant:</p>
+<div class="highlight-python"><div class="highlight"><pre>change_box all x scale 1.1 z volume y scale 1.1 z volume
+</pre></div>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">For solids or liquids, when one dimension of the box
 is expanded, it may be physically undesirable to hold the other 2 box
 lengths constant since that implies a density change.  For solids,
-adjusting the other dimensions via the <I>volume</I> style may make
+adjusting the other dimensions via the <em>volume</em> style may make
 physical sense (just as for a liquid), but may not be correct for
-materials and potentials whose Poisson ratio is not 0.5.
-</P>
-<P>For the <I>scale</I> and <I>volume</I> styles, the box length is expanded or
-compressed around its mid point.
-</P>
-<HR>
-
-<P>For the <I>xy</I>, <I>xz</I>, and <I>yz</I> parameters, this is the meaning of their
+materials and potentials whose Poisson ratio is not 0.5.</p>
+</div>
+<p>For the <em>scale</em> and <em>volume</em> styles, the box length is expanded or
+compressed around its mid point.</p>
+<hr class="docutils" />
+<p>For the <em>xy</em>, <em>xz</em>, and <em>yz</em> parameters, this is the meaning of their
 styles and values.  Note that changing the tilt factors of a triclinic
-box does not change its volume.
-</P>
-<P>For style <I>final</I>, the final tilt factor is specified.  The value
+box does not change its volume.</p>
+<p>For style <em>final</em>, the final tilt factor is specified.  The value
 can be in lattice or box distance units.  See the discussion of the
-units keyword below.
-</P>
-<P>For style <I>delta</I>, a plus or minus change in the tilt factor is
+units keyword below.</p>
+<p>For style <em>delta</em>, a plus or minus change in the tilt factor is
 specified.  The value can be in lattice or box distance units.  See
-the discussion of the units keyword below.
-</P>
-<P>All of these styles change the xy, xz, yz tilt factors.  In LAMMPS,
+the discussion of the units keyword below.</p>
+<p>All of these styles change the xy, xz, yz tilt factors.  In LAMMPS,
 tilt factors (xy,xz,yz) for triclinic boxes are required to be no more
 than half the distance of the parallel box length.  For example, if
 xlo = 2 and xhi = 12, then the x box length is 10 and the xy tilt
@@ -235,108 +347,152 @@ between -(xhi-xlo)/2 and +(yhi-ylo)/2.  Note that this is not a
 limitation, since if the maximum tilt factor is 5 (as in this
 example), then configurations with tilt = ..., -15, -5, 5, 15, 25,
 ... are all equivalent.  Any tilt factor specified by this command
-must be within these limits.
-</P>
-<HR>
-
-<P>The <I>boundary</I> keyword takes arguments that have exactly the same
-meaning as they do for the <A HREF = "boundary.html">boundary</A> command.  In each
+must be within these limits.</p>
+<hr class="docutils" />
+<p>The <em>boundary</em> keyword takes arguments that have exactly the same
+meaning as they do for the <a class="reference internal" href="boundary.html"><em>boundary</em></a> command.  In each
 dimension, a single letter assigns the same style to both the lower
 and upper face of the box.  Two letters assigns the first style to the
-lower face and the second style to the upper face.
-</P>
-<P>The style <I>p</I> means the box is periodic; the other styles mean
-non-periodic. For style <I>f</I>, the position of the face is fixed.  For
-style <I>s</I>, the position of the face is set so as to encompass the
+lower face and the second style to the upper face.</p>
+<p>The style <em>p</em> means the box is periodic; the other styles mean
+non-periodic. For style <em>f</em>, the position of the face is fixed.  For
+style <em>s</em>, the position of the face is set so as to encompass the
 atoms in that dimension (shrink-wrapping), no matter how far they
-move.  For style <I>m</I>, shrink-wrapping occurs, but is bounded by the
+move.  For style <em>m</em>, shrink-wrapping occurs, but is bounded by the
 current box edge in that dimension, so that the box will become no
-smaller.  See the <A HREF = "boundary.html">boundary</A> command for more
-explanation of these style options.
-</P>
-<P>Note that the "boundary" command itself can only be used before the
-simulation box is defined via a <A HREF = "read_data.html">read_data</A> or
-<A HREF = "create_box.html">create_box</A> or <A HREF = "read_restart.html">read_restart</A>
+smaller.  See the <a class="reference internal" href="boundary.html"><em>boundary</em></a> command for more
+explanation of these style options.</p>
+<p>Note that the &#8220;boundary&#8221; command itself can only be used before the
+simulation box is defined via a <a class="reference internal" href="read_data.html"><em>read_data</em></a> or
+<a class="reference internal" href="create_box.html"><em>create_box</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
 command.  This command allows the boundary conditions to be changed
 later in your input script.  Also note that the
-<A HREF = "read_restart.html">read_restart</A> will change boundary conditions to
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> will change boundary conditions to
 match what is stored in the restart file.  So if you wish to change
 them, you should use the change_box command after the read_restart
-command.
-</P>
-<HR>
-
-<P>The <I>ortho</I> and <I>triclinic</I> keywords convert the simulation box to be
-orthogonal or triclinic (non-orthongonal).  See <A HREF = "Section_howto#howto_13">this
-section</A> for a discussion of how non-orthongal
-boxes are represented in LAMMPS.
-</P>
-<P>The simulation box is defined as either orthogonal or triclinic when
-it is created via the <A HREF = "create_box.html">create_box</A>,
-<A HREF = "read_data.html">read_data</A>, or <A HREF = "read_restart.html">read_restart</A>
-commands.
-</P>
-<P>These keywords allow you to toggle the existing simulation box from
+command.</p>
+<hr class="docutils" />
+<p>The <em>ortho</em> and <em>triclinic</em> keywords convert the simulation box to be
+orthogonal or triclinic (non-orthongonal).  See <a class="reference internal" href="Section_howto.html#howto-13"><span>this section</span></a> for a discussion of how non-orthongal
+boxes are represented in LAMMPS.</p>
+<p>The simulation box is defined as either orthogonal or triclinic when
+it is created via the <a class="reference internal" href="create_box.html"><em>create_box</em></a>,
+<a class="reference internal" href="read_data.html"><em>read_data</em></a>, or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands.</p>
+<p>These keywords allow you to toggle the existing simulation box from
 orthogonal to triclinic and vice versa.  For example, an initial
 equilibration simulation can be run in an orthogonal box, the box can
-be toggled to triclinic, and then a <A HREF = "Section_howto.html#howto_13">non-equilibrium MD (NEMD)
-simulation</A> can be run with deformation
-via the <A HREF = "fix_deform.html">fix deform</A> command.
-</P>
-<P>If the simulation box is currently triclinic and has non-zero tilt in
-xy, yz, or xz, then it cannot be converted to an orthogonal box.
-</P>
-<HR>
-
-<P>The <I>set</I> keyword saves the current box size/shape.  This can be
-useful if you wish to use the <I>remap</I> keyword more than once or if you
+be toggled to triclinic, and then a <a class="reference internal" href="Section_howto.html#howto-13"><span>non-equilibrium MD (NEMD) simulation</span></a> can be run with deformation
+via the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> command.</p>
+<p>If the simulation box is currently triclinic and has non-zero tilt in
+xy, yz, or xz, then it cannot be converted to an orthogonal box.</p>
+<hr class="docutils" />
+<p>The <em>set</em> keyword saves the current box size/shape.  This can be
+useful if you wish to use the <em>remap</em> keyword more than once or if you
 wish it to be applied to an intermediate box size/shape in a sequence
 of keyword operations.  Note that the box size/shape is saved before
 any of the keywords are processed, i.e. the box size/shape at the time
-the create_box command is encountered in the input script.
-</P>
-<P>The <I>remap</I> keyword remaps atom coordinates from the last saved box
+the create_box command is encountered in the input script.</p>
+<p>The <em>remap</em> keyword remaps atom coordinates from the last saved box
 size/shape to the current box state.  For example, if you stretch the
-box in the x dimension or tilt it in the xy plane via the <I>x</I> and <I>xy</I>
-keywords, then the <I>remap</I> commmand will dilate or tilt the atoms to
+box in the x dimension or tilt it in the xy plane via the <em>x</em> and <em>xy</em>
+keywords, then the <em>remap</em> commmand will dilate or tilt the atoms to
 conform to the new box size/shape, as if the atoms moved with the box
-as it deformed.
-</P>
-<P>Note that this operation is performed without regard to periodic
+as it deformed.</p>
+<p>Note that this operation is performed without regard to periodic
 boundaries.  Also, any shrink-wrapping of non-periodic boundaries (see
-the <A HREF = "boundary.html">boundary</A> command) occurs after all keywords,
-including this one, have been processed.
-</P>
-<P>Only atoms in the specified group are remapped.
-</P>
-<HR>
-
-<P>The <I>units</I> keyword determines the meaning of the distance units used
-to define various arguments.  A <I>box</I> value selects standard distance
-units as defined by the <A HREF = "units.html">units</A> command, e.g. Angstroms for
-units = real or metal.  A <I>lattice</I> value means the distance units are
-in lattice spacings.  The <A HREF = "lattice.html">lattice</A> command must have
-been previously used to define the lattice spacing.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>If you use the <I>ortho</I> or <I>triclinic</I> keywords, then at the point in
-the input script when this command is issued, no <A HREF = "dump.html">dumps</A> can
-be active, nor can a <A HREF = "fix_ave_spatial.html">fix ave/spatial</A> or <A HREF = "fix_deform.html">fix
-deform</A> be active.  This is because these commands
+the <a class="reference internal" href="boundary.html"><em>boundary</em></a> command) occurs after all keywords,
+including this one, have been processed.</p>
+<p>Only atoms in the specified group are remapped.</p>
+<hr class="docutils" />
+<p>The <em>units</em> keyword determines the meaning of the distance units used
+to define various arguments.  A <em>box</em> value selects standard distance
+units as defined by the <a class="reference internal" href="units.html"><em>units</em></a> command, e.g. Angstroms for
+units = real or metal.  A <em>lattice</em> value means the distance units are
+in lattice spacings.  The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have
+been previously used to define the lattice spacing.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>If you use the <em>ortho</em> or <em>triclinic</em> keywords, then at the point in
+the input script when this command is issued, no <a class="reference internal" href="dump.html"><em>dumps</em></a> can
+be active, nor can a <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a> or <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> be active.  This is because these commands
 test whether the simulation box is orthogonal when they are first
 issued.  Note that these commands can be used in your script before a
-change_box command is issued, so long as an <A HREF = "undump.html">undump</A> or
-<A HREF = "unfix.html">unfix</A> command is also used to turn them off.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_deform.html">fix deform</A>, <A HREF = "boundary.html">boundary</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option default is units = lattice.
-</P>
-</HTML>
+change_box command is issued, so long as an <a class="reference internal" href="undump.html"><em>undump</em></a> or
+<a class="reference internal" href="unfix.html"><em>unfix</em></a> command is also used to turn them off.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_deform.html"><em>fix deform</em></a>, <a class="reference internal" href="boundary.html"><em>boundary</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option default is units = lattice.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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diff --git a/doc/clear.html b/doc/clear.html
index ddb7f19a13..dfe9413515 100644
--- a/doc/clear.html
+++ b/doc/clear.html
@@ -1,43 +1,226 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>clear command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>clear 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>(commands for 1st simulation)
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>clear command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="clear-command">
+<span id="index-0"></span><h1>clear command<a class="headerlink" href="#clear-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">clear</span>
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>(commands for 1st simulation)
 clear
-(commands for 2nd simulation) 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This command deletes all atoms, restores all settings to their default
+(commands for 2nd simulation)
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command deletes all atoms, restores all settings to their default
 values, and frees all memory allocated by LAMMPS.  Once a clear
 command has been executed, it is almost as if LAMMPS were starting
 over, with only the exceptions noted below.  This command enables
-multiple jobs to be run sequentially from one input script.
-</P>
-<P>These settings are not affected by a clear command: the working
-directory (<A HREF = "shell.html">shell</A> command), log file status
-(<A HREF = "log.html">log</A> command), echo status (<A HREF = "echo.html">echo</A> command), and
-input script variables (<A HREF = "variable.html">variable</A> command).
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+multiple jobs to be run sequentially from one input script.</p>
+<p>These settings are not affected by a clear command: the working
+directory (<a class="reference internal" href="shell.html"><em>shell</em></a> command), log file status
+(<a class="reference internal" href="log.html"><em>log</em></a> command), echo status (<a class="reference internal" href="echo.html"><em>echo</em></a> command), and
+input script variables (<a class="reference internal" href="variable.html"><em>variable</em></a> command).</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+<p><strong>Related commands:</strong> none</p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
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diff --git a/doc/comm_modify.html b/doc/comm_modify.html
index db169c35f1..afece0170d 100644
--- a/doc/comm_modify.html
+++ b/doc/comm_modify.html
@@ -1,151 +1,329 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
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+  
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+  
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+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
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+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>comm_modify command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>comm_modify keyword value ... 
-</PRE>
-<UL><LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>mode</I> or <I>cutoff</I> or <I>group</I> or <I>vel</I> 
-
-<PRE>  <I>mode</I> value = <I>single</I> or <I>multi</I> = communicate atoms within a single or multiple distances
-  <I>cutoff</I> value = Rcut (distance units) = communicate atoms from this far away
-  <I>group</I> value = group-ID = only communicate atoms in the group
-  <I>vel</I> value = <I>yes</I> or <I>no</I> = do or do not communicate velocity info with ghost atoms 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>comm_modify mode multi
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>comm_modify command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="comm-modify-command">
+<span id="index-0"></span><h1>comm_modify command<a class="headerlink" href="#comm-modify-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>comm_modify keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>mode</em> or <em>cutoff</em> or <em>group</em> or <em>vel</em></li>
+</ul>
+<pre class="literal-block">
+<em>mode</em> value = <em>single</em> or <em>multi</em> = communicate atoms within a single or multiple distances
+  <em>cutoff</em> value = Rcut (distance units) = communicate atoms from this far away
+  <em>group</em> value = group-ID = only communicate atoms in the group
+  <em>vel</em> value = <em>yes</em> or <em>no</em> = do or do not communicate velocity info with ghost atoms
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>comm_modify mode multi
 comm_modify mode multi group solvent
 comm_modify vel yes
-comm_modify cutoff 5.0 vel yes 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This command sets parameters that affect the inter-processor
+comm_modify cutoff 5.0 vel yes
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command sets parameters that affect the inter-processor
 communication of atom information that occurs each timestep as
 coordinates and other properties are exchanged between neighboring
-processors and stored as properties of ghost atoms.
-</P>
-<P>IMPORTANT NOTE: These options apply to the currently defined comm
-style.  When you specify a <A HREF = "comm_style.html">comm_style</A> command, all
+processors and stored as properties of ghost atoms.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">These options apply to the currently defined comm
+style.  When you specify a <a class="reference internal" href="comm_style.html"><em>comm_style</em></a> command, all
 communication settings are restored to their default values, including
 those previously reset by a comm_modify command.  Thus if your input
 script specifies a comm_style command, you should use the comm_modify
-command after it.
-</P>
-<P>The <I>mode</I> keyword determines whether a single or multiple cutoff
-distances are used to determine which atoms to communicate.
-</P>
-<P>The default mode is <I>single</I> which means each processor acquires
+command after it.</p>
+</div>
+<p>The <em>mode</em> keyword determines whether a single or multiple cutoff
+distances are used to determine which atoms to communicate.</p>
+<p>The default mode is <em>single</em> which means each processor acquires
 information for ghost atoms that are within a single distance from its
 sub-domain.  The distance is the maximum of the neighbor cutoff for
-all atom type pairs.
-</P>
-<P>For many systems this is an efficient algorithm, but for systems with
-widely varying cutoffs for different type pairs, the <I>multi</I> mode can
+all atom type pairs.</p>
+<p>For many systems this is an efficient algorithm, but for systems with
+widely varying cutoffs for different type pairs, the <em>multi</em> mode can
 be faster.  In this case, each atom type is assigned its own distance
 cutoff for communication purposes, and fewer atoms will be
-communicated.  See the <A HREF = "neighbor.html">neighbor multi</A> command for a
+communicated.  See the <a class="reference internal" href="neighbor.html"><em>neighbor multi</em></a> command for a
 neighbor list construction option that may also be beneficial for
-simulations of this kind.
-</P>
-<P>The <I>cutoff</I> keyword allows you to set a ghost cutoff distance, which
-is the distance from the borders of a processor's sub-domain at which
+simulations of this kind.</p>
+<p>The <em>cutoff</em> keyword allows you to set a ghost cutoff distance, which
+is the distance from the borders of a processor&#8217;s sub-domain at which
 ghost atoms are acquired from other processors.  By default the ghost
 cutoff = neighbor cutoff = pairwise force cutoff + neighbor skin.  See
-the <A HREF = "neighbor.html">neighbor</A> command for more information about the
+the <a class="reference internal" href="neighbor.html"><em>neighbor</em></a> command for more information about the
 skin distance.  If the specified Rcut is greater than the neighbor
 cutoff, then extra ghost atoms will be acquired.  If it is smaller,
-the ghost cutoff is set to the neighbor cutoff.
-</P>
-<P>These are simulation scenarios in which it may be useful or even
-necessary to set a ghost cutoff > neighbor cutoff:
-</P>
-<UL><LI>a single polymer chain with bond interactions, but no pairwise interactions
-<LI>bonded interactions (e.g. dihedrals) extend further than the pairwise cutoff
-<LI>ghost atoms beyond the pairwise cutoff are needed for some computation 
-</UL>
-<P>In the first scenario, a pairwise potential is not defined.  Thus the
+the ghost cutoff is set to the neighbor cutoff.</p>
+<p>These are simulation scenarios in which it may be useful or even
+necessary to set a ghost cutoff &gt; neighbor cutoff:</p>
+<ul class="simple">
+<li>a single polymer chain with bond interactions, but no pairwise interactions</li>
+<li>bonded interactions (e.g. dihedrals) extend further than the pairwise cutoff</li>
+<li>ghost atoms beyond the pairwise cutoff are needed for some computation</li>
+</ul>
+<p>In the first scenario, a pairwise potential is not defined.  Thus the
 pairwise neighbor cutoff will be 0.0.  But ghost atoms are still
 needed for computing bond, angle, etc interactions between atoms on
 different processors, or when the interaction straddles a periodic
-boundary.
-</P>
-<P>The appropriate ghost cutoff depends on the <A HREF = "newton.html">newton bond</A>
-setting.  For newton bond <I>off</I>, the distance needs to be the furthest
+boundary.</p>
+<p>The appropriate ghost cutoff depends on the <a class="reference internal" href="newton.html"><em>newton bond</em></a>
+setting.  For newton bond <em>off</em>, the distance needs to be the furthest
 distance between any two atoms in the bond, angle, etc.  E.g. the
-distance between 1-4 atoms in a dihedral.  For newton bond <I>on</I>, the
+distance between 1-4 atoms in a dihedral.  For newton bond <em>on</em>, the
 distance between the central atom in the bond, angle, etc and any
 other atom is sufficient.  E.g. the distance between 2-4 atoms in a
-dihedral.
-</P>
-<P>In the second scenario, a pairwise potential is defined, but its
+dihedral.</p>
+<p>In the second scenario, a pairwise potential is defined, but its
 neighbor cutoff is not sufficiently long enough to enable bond, angle,
 etc terms to be computed.  As in the previous scenario, an appropriate
-ghost cutoff should be set.
-</P>
-<P>In the last scenario, a <A HREF = "fix.html">fix</A> or <A HREF = "compute.html">compute</A> or
-<A HREF = "pair_style.html">pairwise potential</A> needs to calculate with ghost
+ghost cutoff should be set.</p>
+<p>In the last scenario, a <a class="reference internal" href="fix.html"><em>fix</em></a> or <a class="reference internal" href="compute.html"><em>compute</em></a> or
+<a class="reference internal" href="pair_style.html"><em>pairwise potential</em></a> needs to calculate with ghost
 atoms beyond the normal pairwise cutoff for some computation it
 performs (e.g. locate neighbors of ghost atoms in a multibody pair
 potential).  Setting the ghost cutoff appropriately can insure it will
-find the needed atoms.
-</P>
-<P>IMPORTANT NOTE: In these scenarios, if you do not set the ghost cutoff
+find the needed atoms.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">In these scenarios, if you do not set the ghost cutoff
 long enough, and if there is only one processor in a periodic
-dimension (e.g. you are running in serial), then LAMMPS may "find" the
+dimension (e.g. you are running in serial), then LAMMPS may &#8220;find&#8221; the
 atom it is looking for (e.g. the partner atom in a bond), that is on
 the far side of the simulation box, across a periodic boundary.  This
 will typically lead to bad dynamics (i.e. the bond length is now the
 simulation box length).  To detect if this is happening, see the
-<A HREF = "neigh_modify.html">neigh_modify cluster</A> command.
-</P>
-<P>The <I>group</I> keyword will limit communication to atoms in the specified
+<a class="reference internal" href="neigh_modify.html"><em>neigh_modify cluster</em></a> command.</p>
+</div>
+<p>The <em>group</em> keyword will limit communication to atoms in the specified
 group.  This can be useful for models where no ghost atoms are needed
 for some kinds of particles.  All atoms (not just those in the
 specified group) will still migrate to new processors as they move.
 The group specified with this option must also be specified via the
-<A HREF = "atom_modify.html">atom_modify first</A> command.
-</P>
-<P>The <I>vel</I> keyword enables velocity information to be communicated with
-ghost particles.  Depending on the <A HREF = "atom_style.html">atom_style</A>,
+<a class="reference internal" href="atom_modify.html"><em>atom_modify first</em></a> command.</p>
+<p>The <em>vel</em> keyword enables velocity information to be communicated with
+ghost particles.  Depending on the <a class="reference internal" href="atom_style.html"><em>atom_style</em></a>,
 velocity info includes the translational velocity, angular velocity,
-and angular momentum of a particle.  If the <I>vel</I> option is set to
-<I>yes</I>, then ghost atoms store these quantities; if <I>no</I> then they do
-not.  The <I>yes</I> setting is needed by some pair styles which require
+and angular momentum of a particle.  If the <em>vel</em> option is set to
+<em>yes</em>, then ghost atoms store these quantities; if <em>no</em> then they do
+not.  The <em>yes</em> setting is needed by some pair styles which require
 the velocity state of both the I and J particles to compute a pairwise
-I,J interaction.
-</P>
-<P>Note that if the <A HREF = "fix_deform.html">fix deform</A> command is being used
-with its "remap v" option enabled, then the velocities for ghost atoms
+I,J interaction.</p>
+<p>Note that if the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> command is being used
+with its &#8220;remap v&#8221; option enabled, then the velocities for ghost atoms
 (in the fix deform group) mirrored across a periodic boundary will
 also include components due to any velocity shift that occurs across
-that boundary (e.g. due to dilation or shear).
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "comm_style.html">comm_style</A>, <A HREF = "neighbor.html">neighbor</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defauls are mode = single, group = all, cutoff = 0.0, vel =
+that boundary (e.g. due to dilation or shear).</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="comm_style.html"><em>comm_style</em></a>, <a class="reference internal" href="neighbor.html"><em>neighbor</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defauls are mode = single, group = all, cutoff = 0.0, vel =
 no.  The cutoff default of 0.0 means that ghost cutoff = neighbor
-cutoff = pairwise force cutoff + neighbor skin.
-</P>
-</HTML>
+cutoff = pairwise force cutoff + neighbor skin.</p>
+</div>
+</div>
+
+
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diff --git a/doc/comm_style.html b/doc/comm_style.html
index 9e4c23a7fb..ec53119cec 100644
--- a/doc/comm_style.html
+++ b/doc/comm_style.html
@@ -1,68 +1,251 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>comm_style command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>comm_style style 
-</PRE>
-<UL><LI>style = <I>brick</I> or <I>tiled</I> 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>comm_style brick
-comm_style tiled 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This command sets the style of inter-processor communication of atom
+      
+      <div class="wy-nav-content">
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+      
+    <li>comm_style command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="comm-style-command">
+<span id="index-0"></span><h1>comm_style command<a class="headerlink" href="#comm-style-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>comm_style style
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>brick</em> or <em>tiled</em></li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>comm_style brick
+comm_style tiled
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command sets the style of inter-processor communication of atom
 information that occurs each timestep as coordinates and other
 properties are exchanged between neighboring processors and stored as
-properties of ghost atoms.
-</P>
-<P>For the default <I>brick</I> style, the domain decomposition used by LAMMPS
+properties of ghost atoms.</p>
+<p>For the default <em>brick</em> style, the domain decomposition used by LAMMPS
 to partition the simulation box must be a regular 3d grid of bricks,
 one per processor.  Each processor communicates with its 6 Cartesian
-neighbors in the grid to acquire information for nearby atoms.
-</P>
-<P>For the <I>tiled</I> style, a more general domain decomposition can be
-used, as triggered by the <A HREF = "balance.html">balance</A> or <A HREF = "fix_balance.html">fix
-balance</A> commands.  The simulation box can be
-partitioned into non-overlapping rectangular-shaped "tiles" or varying
+neighbors in the grid to acquire information for nearby atoms.</p>
+<p>For the <em>tiled</em> style, a more general domain decomposition can be
+used, as triggered by the <a class="reference internal" href="balance.html"><em>balance</em></a> or <a class="reference internal" href="fix_balance.html"><em>fix balance</em></a> commands.  The simulation box can be
+partitioned into non-overlapping rectangular-shaped &#8220;tiles&#8221; or varying
 sizes and shapes.  Again there is one tile per processor.  To acquire
 information for nearby atoms, communication must now be done with a
-more complex pattern of neighboring processors.
-</P>
-<P>Note that this command does not actually define a partitoining of the
+more complex pattern of neighboring processors.</p>
+<p>Note that this command does not actually define a partitoining of the
 simulation box (a domain decomposition), rather it determines what
 kinds of decompositions are allowed and the pattern of communication
 used to enable the decomposition.  A decomposition is created when the
-simulation box is first created, via the <A HREF = "create_box.html">create_box</A>
-or <A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands.  For both the <I>brick</I> and <I>tiled</I> styles, the initial
+simulation box is first created, via the <a class="reference internal" href="create_box.html"><em>create_box</em></a>
+or <a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands.  For both the <em>brick</em> and <em>tiled</em> styles, the initial
 decomposition will be the same, as described by
-<A HREF = "create_box.html">create_box</A> and <A HREF = "processors.html">processors</A>
+<a class="reference internal" href="create_box.html"><em>create_box</em></a> and <a class="reference internal" href="processors.html"><em>processors</em></a>
 commands.  The decomposition can be changed via the
-<A HREF = "balance.html">balance</A> or <A HREF = "fix_balance.html">fix_balance</A> commands.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "comm_modify.html">comm_modify</A>, <A HREF = "processors.html">processors</A>,
-<A HREF = "balance.html">balance</A>, <A HREF = "fix_balance.html">fix balance</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The default style is brick.
-</P>
-</HTML>
+<a class="reference internal" href="balance.html"><em>balance</em></a> or <a class="reference internal" href="fix_balance.html"><em>fix_balance</em></a> commands.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="comm_modify.html"><em>comm_modify</em></a>, <a class="reference internal" href="processors.html"><em>processors</em></a>,
+<a class="reference internal" href="balance.html"><em>balance</em></a>, <a class="reference internal" href="fix_balance.html"><em>fix balance</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The default style is brick.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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+
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@@ -1,34 +1,154 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID style args 
-</PRE>
-<UL><LI>ID = user-assigned name for the computation
-<LI>group-ID = ID of the group of atoms to perform the computation on
-<LI>style = one of a list of possible style names (see below)
-<LI>args = arguments used by a particular style 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all temp
+      
+      <div class="wy-nav-content">
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+      
+    <li>compute command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-command">
+<span id="index-0"></span><h1>compute command<a class="headerlink" href="#compute-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID style args
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID = user-assigned name for the computation</li>
+<li>group-ID = ID of the group of atoms to perform the computation on</li>
+<li>style = one of a list of possible style names (see below)</li>
+<li>args = arguments used by a particular style</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all temp
 compute newtemp flow temp/partial 1 1 0
-compute 3 all ke/atom 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that will be performed on a group of atoms.
+compute 3 all ke/atom
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that will be performed on a group of atoms.
 Quantities calculated by a compute are instantaneous values, meaning
 they are calculated from information about atoms on the current
 timestep or iteration, though a compute may internally store some
@@ -36,15 +156,12 @@ information about a previous state of the system.  Defining a compute
 does not perform a computation.  Instead computes are invoked by other
 LAMMPS commands as needed, e.g. to calculate a temperature needed for
 a thermostat fix or to generate thermodynamic or dump file output.
-See this <A HREF = "Section_howto.html#howto_15">howto section</A> for a summary of
-various LAMMPS output options, many of which involve computes.
-</P>
-<P>The ID of a compute can only contain alphanumeric characters and
-underscores.
-</P>
-<HR>
-
-<P>Computes calculate one of three styles of quantities: global,
+See this <a class="reference internal" href="Section_howto.html#howto-15"><span>howto section</span></a> for a summary of
+various LAMMPS output options, many of which involve computes.</p>
+<p>The ID of a compute can only contain alphanumeric characters and
+underscores.</p>
+<hr class="docutils" />
+<p>Computes calculate one of three styles of quantities: global,
 per-atom, or local.  A global quantity is one or more system-wide
 values, e.g. the temperature of the system.  A per-atom quantity is
 one or more values per atom, e.g. the kinetic energy of each atom.
@@ -52,215 +169,260 @@ Per-atom values are set to 0.0 for atoms not in the specified compute
 group.  Local quantities are calculated by each processor based on the
 atoms it owns, but there may be zero or more per atom, e.g. a list of
 bond distances.  Computes that produce per-atom quantities have the
-word "atom" in their style, e.g. <I>ke/atom</I>.  Computes that produce
-local quantities have the word "local" in their style,
-e.g. <I>bond/local</I>.  Styles with neither "atom" or "local" in their
-style produce global quantities.
-</P>
-<P>Note that a single compute produces either global or per-atom or local
-quantities, but never more than one of these.
-</P>
-<P>Global, per-atom, and local quantities each come in three kinds: a
+word &#8220;atom&#8221; in their style, e.g. <em>ke/atom</em>.  Computes that produce
+local quantities have the word &#8220;local&#8221; in their style,
+e.g. <em>bond/local</em>.  Styles with neither &#8220;atom&#8221; or &#8220;local&#8221; in their
+style produce global quantities.</p>
+<p>Note that a single compute produces either global or per-atom or local
+quantities, but never more than one of these.</p>
+<p>Global, per-atom, and local quantities each come in three kinds: a
 single scalar value, a vector of values, or a 2d array of values.  The
 doc page for each compute describes the style and kind of values it
 produces, e.g. a per-atom vector.  Some computes produce more than one
-kind of a single style, e.g. a global scalar and a global vector.
-</P>
-<P>When a compute quantity is accessed, as in many of the output commands
+kind of a single style, e.g. a global scalar and a global vector.</p>
+<p>When a compute quantity is accessed, as in many of the output commands
 discussed below, it can be referenced via the following bracket
-notation, where ID is the ID of the compute:
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD >c_ID </TD><TD > entire scalar, vector, or array</TD></TR>
-<TR><TD >c_ID[I] </TD><TD > one element of vector, one column of array</TD></TR>
-<TR><TD >c_ID[I][J] </TD><TD > one element of array 
-</TD></TR></TABLE></DIV>
-
-<P>In other words, using one bracket reduces the dimension of the
-quantity once (vector -> scalar, array -> vector).  Using two brackets
-reduces the dimension twice (array -> scalar).  Thus a command that
+notation, where ID is the ID of the compute:</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="21%" />
+<col width="79%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>c_ID</td>
+<td>entire scalar, vector, or array</td>
+</tr>
+<tr class="row-even"><td>c_ID[I]</td>
+<td>one element of vector, one column of array</td>
+</tr>
+<tr class="row-odd"><td>c_ID[I][J]</td>
+<td>one element of array</td>
+</tr>
+</tbody>
+</table>
+<p>In other words, using one bracket reduces the dimension of the
+quantity once (vector -&gt; scalar, array -&gt; vector).  Using two brackets
+reduces the dimension twice (array -&gt; scalar).  Thus a command that
 uses scalar compute values as input can also process elements of a
-vector or array.
-</P>
-<P>Note that commands and <A HREF = "variable.html">variables</A> which use compute
+vector or array.</p>
+<p>Note that commands and <a class="reference internal" href="variable.html"><em>variables</em></a> which use compute
 quantities typically do not allow for all kinds, e.g. a command may
 require a vector of values, not a scalar.  This means there is no
 ambiguity about referring to a compute quantity as c_ID even if it
 produces, for example, both a scalar and vector.  The doc pages for
-various commands explain the details.
-</P>
-<HR>
-
-<P>In LAMMPS, the values generated by a compute can be used in several
-ways:
-</P>
-<UL><LI>The results of computes that calculate a global temperature or
+various commands explain the details.</p>
+<hr class="docutils" />
+<p>In LAMMPS, the values generated by a compute can be used in several
+ways:</p>
+<ul class="simple">
+<li>The results of computes that calculate a global temperature or
 pressure can be used by fixes that do thermostatting or barostatting
-or when atom velocities are created. 
-
-<LI>Global values can be output via the <A HREF = "thermo_style.html">thermo_style
-custom</A> or <A HREF = "fix_ave_time.html">fix ave/time</A> command.
-Or the values can be referenced in a <A HREF = "variable.html">variable equal</A> or
-<A HREF = "variable.html">variable atom</A> command. 
-
-<LI>Per-atom values can be output via the <A HREF = "dump.html">dump custom</A> command
-or the <A HREF = "fix_ave_spatial.html">fix ave/spatial</A> command.  Or they can be
-time-averaged via the <A HREF = "fix_ave_atom.html">fix ave/atom</A> command or
-reduced by the <A HREF = "compute_reduce.html">compute reduce</A> command.  Or the
-per-atom values can be referenced in an <A HREF = "variable.html">atom-style
-variable</A>. 
-
-<LI>Local values can be reduced by the <A HREF = "compute_reduce.html">compute
-reduce</A> command, or histogrammed by the <A HREF = "fix_ave_histo.html">fix
-ave/histo</A> command, or output by the <A HREF = "dump.html">dump
-local</A> command. 
-</UL>
-<P>The results of computes that calculate global quantities can be either
-"intensive" or "extensive" values.  Intensive means the value is
+or when atom velocities are created.</li>
+<li>Global values can be output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> or <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command.
+Or the values can be referenced in a <a class="reference internal" href="variable.html"><em>variable equal</em></a> or
+<a class="reference internal" href="variable.html"><em>variable atom</em></a> command.</li>
+<li>Per-atom values can be output via the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command
+or the <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a> command.  Or they can be
+time-averaged via the <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a> command or
+reduced by the <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> command.  Or the
+per-atom values can be referenced in an <a class="reference internal" href="variable.html"><em>atom-style variable</em></a>.</li>
+<li>Local values can be reduced by the <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> command, or histogrammed by the <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a> command, or output by the <a class="reference internal" href="dump.html"><em>dump local</em></a> command.</li>
+</ul>
+<p>The results of computes that calculate global quantities can be either
+&#8220;intensive&#8221; or &#8220;extensive&#8221; values.  Intensive means the value is
 independent of the number of atoms in the simulation,
 e.g. temperature.  Extensive means the value scales with the number of
 atoms in the simulation, e.g. total rotational kinetic energy.
-<A HREF = "thermo_style.html">Thermodynamic output</A> will normalize extensive
+<a class="reference internal" href="thermo_style.html"><em>Thermodynamic output</em></a> will normalize extensive
 values by the number of atoms in the system, depending on the
-"thermo_modify norm" setting.  It will not normalize intensive values.
+&#8220;thermo_modify norm&#8221; setting.  It will not normalize intensive values.
 If a compute value is accessed in another way, e.g. by a
-<A HREF = "variable.html">variable</A>, you may want to know whether it is an
+<a class="reference internal" href="variable.html"><em>variable</em></a>, you may want to know whether it is an
 intensive or extensive value.  See the doc page for individual
-computes for further info.
-</P>
-<HR>
-
-<P>LAMMPS creates its own computes internally for thermodynamic output.
-Three computes are always created, named "thermo_temp",
-"thermo_press", and "thermo_pe", as if these commands had been invoked
-in the input script:
-</P>
-<PRE>compute thermo_temp all temp
+computes for further info.</p>
+<hr class="docutils" />
+<p>LAMMPS creates its own computes internally for thermodynamic output.
+Three computes are always created, named &#8220;thermo_temp&#8221;,
+&#8220;thermo_press&#8221;, and &#8220;thermo_pe&#8221;, as if these commands had been invoked
+in the input script:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute thermo_temp all temp
 compute thermo_press all pressure thermo_temp
-compute thermo_pe all pe 
-</PRE>
-<P>Additional computes for other quantities are created if the thermo
+compute thermo_pe all pe
+</pre></div>
+</div>
+<p>Additional computes for other quantities are created if the thermo
 style requires it.  See the documentation for the
-<A HREF = "thermo_style.html">thermo_style</A> command.
-</P>
-<P>Fixes that calculate temperature or pressure, i.e. for thermostatting
+<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command.</p>
+<p>Fixes that calculate temperature or pressure, i.e. for thermostatting
 or barostatting, may also create computes.  These are discussed in the
-documentation for specific <A HREF = "fix.html">fix</A> commands.
-</P>
-<P>In all these cases, the default computes LAMMPS creates can be
+documentation for specific <a class="reference internal" href="fix.html"><em>fix</em></a> commands.</p>
+<p>In all these cases, the default computes LAMMPS creates can be
 replaced by computes defined by the user in the input script, as
-described by the <A HREF = "thermo_modify.html">thermo_modify</A> and <A HREF = "fix_modify.html">fix
-modify</A> commands.
-</P>
-<P>Properties of either a default or user-defined compute can be modified
-via the <A HREF = "compute_modify.html">compute_modify</A> command.
-</P>
-<P>Computes can be deleted with the <A HREF = "uncompute.html">uncompute</A> command.
-</P>
-<P>Code for new computes can be added to LAMMPS (see <A HREF = "Section_modify.html">this
-section</A> of the manual) and the results of their
-calculations accessed in the various ways described above.
-</P>
-<HR>
-
-<P>Each compute style has its own doc page which describes its arguments
+described by the <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a> and <a class="reference internal" href="fix_modify.html"><em>fix modify</em></a> commands.</p>
+<p>Properties of either a default or user-defined compute can be modified
+via the <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
+<p>Computes can be deleted with the <a class="reference internal" href="uncompute.html"><em>uncompute</em></a> command.</p>
+<p>Code for new computes can be added to LAMMPS (see <a class="reference internal" href="Section_modify.html"><em>this section</em></a> of the manual) and the results of their
+calculations accessed in the various ways described above.</p>
+<hr class="docutils" />
+<p>Each compute style has its own doc page which describes its arguments
 and what it does.  Here is an alphabetic list of compute styles
 available in LAMMPS.  They are also given in more compact form in the
-compute section of <A HREF = "Section_commands.html#cmd_5">this page</A>.
-</P>
-<P>There are also additional compute styles (not listed here) submitted
+compute section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
+<p>There are also additional compute styles (not listed here) submitted
 by users which are included in the LAMMPS distribution.  The list of
 these with links to the individual styles are given in the compute
-section of <A HREF = "Section_commands.html#cmd_5">this page</A>.
-</P>
-<P>There are also additional accelerated compute styles (note listed
+section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
+<p>There are also additional accelerated compute styles (note listed
 here) included in the LAMMPS distribution for faster performance on
 CPUs and GPUs.  The list of these with links to the individual styles
-are given in the compute section of <A HREF = "Section_commands.html#cmd_5">this
-page</A>.
-</P>
-<UL><LI><A HREF = "compute_bond_local.html">angle/local</A> - theta and energy of each angle
-<LI><A HREF = "compute_body_local.html">body/local</A> - attributes of body sub-particles
-<LI><A HREF = "compute_bond_local.html">bond/local</A> - distance and energy of each bond
-<LI><A HREF = "compute_centro_atom.html">centro/atom</A> - centro-symmetry parameter for each atom
-<LI><A HREF = "compute_cluster_atom.html">cluster/atom</A> - cluster ID for each atom
-<LI><A HREF = "compute_cna_atom.html">cna/atom</A> - common neighbor analysis (CNA) for each atom
-<LI><A HREF = "compute_com.html">com</A> - center-of-mass of group of atoms
-<LI><A HREF = "compute_com_chunk.html">com/chunk</A> - center-of-mass for each chunk
-<LI><A HREF = "compute_contact_atom.html">contact/atom</A> - contact count for each spherical particle
-<LI><A HREF = "compute_coord_atom.html">coord/atom</A> - coordination number for each atom
-<LI><A HREF = "compute_damage_atom.html">damage/atom</A> - Peridynamic damage for each atom
-<LI><A HREF = "compute_dihedral_local.html">dihedral/local</A> - angle of each dihedral
-<LI><A HREF = "compute_dilatation_atom.html">dilatation/atom</A> - Peridynamic dilatation for each atom
-<LI><A HREF = "compute_displace_atom.html">displace/atom</A> - displacement of each atom
-<LI><A HREF = "compute_erotate_asphere.html">erotate/asphere</A> - rotational energy of aspherical particles
-<LI><A HREF = "compute_erotate_rigid.html">erotate/rigid</A> - rotational energy of rigid bodies
-<LI><A HREF = "compute_erotate_sphere.html">erotate/sphere</A> - rotational energy of spherical particles
-<LI><A HREF = "compute_erotate_sphere.html">erotate/sphere/atom</A> - rotational energy for each spherical particle
-<LI><A HREF = "compute_event_displace.html">event/displace</A> - detect event on atom displacement
-<LI><A HREF = "compute_group_group.html">group/group</A> - energy/force between two groups of atoms
-<LI><A HREF = "compute_gyration.html">gyration</A> - radius of gyration of group of atoms
-<LI><A HREF = "compute_gyration_chunk.html">gyration/chunk</A> - radius of gyration for each chunk
-<LI><A HREF = "compute_heat_flux.html">heat/flux</A> - heat flux through a group of atoms
-<LI><A HREF = "compute_improper_local.html">improper/local</A> - angle of each improper
-<LI><A HREF = "compute_inertia_chunk.html">inertia/chunk</A> - inertia tensor for each chunk
-<LI><A HREF = "compute_ke.html">ke</A> - translational kinetic energy
-<LI><A HREF = "compute_ke_atom.html">ke/atom</A> - kinetic energy for each atom
-<LI><A HREF = "compute_ke_rigid.html">ke/rigid</A> - translational kinetic energy of rigid bodies
-<LI><A HREF = "compute_msd.html">msd</A> - mean-squared displacement of group of atoms
-<LI><A HREF = "compute_msd_chunk.html">msd/chunk</A> - mean-squared displacement for each chunk
-<LI><A HREF = "compute_msd_nongauss.html">msd/nongauss</A> - MSD and non-Gaussian parameter of group of atoms
-<LI><A HREF = "compute_pair.html">pair</A> - values computed by a pair style
-<LI><A HREF = "compute_pair_local.html">pair/local</A> - distance/energy/force of each pairwise interaction
-<LI><A HREF = "compute_pe.html">pe</A> - potential energy
-<LI><A HREF = "compute_pe_atom.html">pe/atom</A> - potential energy for each atom
-<LI><A HREF = "compute_plasticity_atom.html">plasticity/atom</A> - Peridynamic plasticity for each atom
-<LI><A HREF = "compute_pressure.html">pressure</A> - total pressure and pressure tensor
-<LI><A HREF = "compute_property_atom.html">property/atom</A> - convert atom attributes to per-atom vectors/arrays
-<LI><A HREF = "compute_property_local.html">property/local</A> - convert local attributes to localvectors/arrays
-<LI><A HREF = "compute_property_chunk.html">property/chunk</A> - extract various per-chunk attributes
-<LI><A HREF = "compute_rdf.html">rdf</A> - radial distribution function g(r) histogram of group of atoms
-<LI><A HREF = "compute_reduce.html">reduce</A> - combine per-atom quantities into a single global value
-<LI><A HREF = "compute_reduce.html">reduce/region</A> - same as compute reduce, within a region
-<LI><A HREF = "compute_slice.html">slice</A> - extract values from global vector or array
-<LI><A HREF = "compute_sna.html">sna/atom</A> - calculate bispectrum coefficients for each atom
-<LI><A HREF = "compute_sna.html">snad/atom</A> - derivative of bispectrum coefficients for each atom
-<LI><A HREF = "compute_sna.html">snav/atom</A> - virial contribution from bispectrum coefficients for each atom
-<LI><A HREF = "compute_stress_atom.html">stress/atom</A> - stress tensor for each atom
-<LI><A HREF = "compute_temp.html">temp</A> - temperature of group of atoms
-<LI><A HREF = "compute_temp_asphere.html">temp/asphere</A> - temperature of aspherical particles
-<LI><A HREF = "compute_temp_chunk.html">temp/chunk</A> - temperature of each chunk
-<LI><A HREF = "compute_temp_com.html">temp/com</A> - temperature after subtracting center-of-mass velocity
-<LI><A HREF = "compute_temp_deform.html">temp/deform</A> - temperature excluding box deformation velocity
-<LI><A HREF = "compute_temp_partial.html">temp/partial</A> - temperature excluding one or more dimensions of velocity
-<LI><A HREF = "compute_temp_profile.html">temp/profile</A> - temperature excluding a binned velocity profile
-<LI><A HREF = "compute_temp_ramp.html">temp/ramp</A> - temperature excluding ramped velocity component
-<LI><A HREF = "compute_temp_region.html">temp/region</A> - temperature of a region of atoms
-<LI><A HREF = "compute_temp_sphere.html">temp/sphere</A> - temperature of spherical particles
-<LI><A HREF = "compute_ti.html">ti</A> - thermodyanmic integration free energy values
-<LI><A HREF = "compute_torque_chunk.html">torque/chunk</A> - torque applied on each chunk
-<LI><A HREF = "compute_vacf.html">vacf</A> - velocity-autocorrelation function of group of atoms
-<LI><A HREF = "compute_vcm_chunk.html">vcm/chunk</A> - velocity of center-of-mass for each chunk
-<LI><A HREF = "compute_voronoi_atom.html">voronoi/atom</A> - Voronoi volume and neighbors for each atom 
-</UL>
-<P>There are also additional compute styles submitted by users which are
+are given in the compute section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
+<ul class="simple">
+<li><a class="reference internal" href="compute_bond_local.html"><em>angle/local</em></a> - theta and energy of each angle</li>
+<li><a class="reference internal" href="compute_body_local.html"><em>body/local</em></a> - attributes of body sub-particles</li>
+<li><a class="reference internal" href="compute_bond_local.html"><em>bond/local</em></a> - distance and energy of each bond</li>
+<li><a class="reference internal" href="compute_centro_atom.html"><em>centro/atom</em></a> - centro-symmetry parameter for each atom</li>
+<li><a class="reference internal" href="compute_cluster_atom.html"><em>cluster/atom</em></a> - cluster ID for each atom</li>
+<li><a class="reference internal" href="compute_cna_atom.html"><em>cna/atom</em></a> - common neighbor analysis (CNA) for each atom</li>
+<li><a class="reference internal" href="compute_com.html"><em>com</em></a> - center-of-mass of group of atoms</li>
+<li><a class="reference internal" href="compute_com_chunk.html"><em>com/chunk</em></a> - center-of-mass for each chunk</li>
+<li><a class="reference internal" href="compute_contact_atom.html"><em>contact/atom</em></a> - contact count for each spherical particle</li>
+<li><a class="reference internal" href="compute_coord_atom.html"><em>coord/atom</em></a> - coordination number for each atom</li>
+<li><a class="reference internal" href="compute_damage_atom.html"><em>damage/atom</em></a> - Peridynamic damage for each atom</li>
+<li><a class="reference internal" href="compute_dihedral_local.html"><em>dihedral/local</em></a> - angle of each dihedral</li>
+<li><a class="reference internal" href="compute_dilatation_atom.html"><em>dilatation/atom</em></a> - Peridynamic dilatation for each atom</li>
+<li><a class="reference internal" href="compute_displace_atom.html"><em>displace/atom</em></a> - displacement of each atom</li>
+<li><a class="reference internal" href="compute_erotate_asphere.html"><em>erotate/asphere</em></a> - rotational energy of aspherical particles</li>
+<li><a class="reference internal" href="compute_erotate_rigid.html"><em>erotate/rigid</em></a> - rotational energy of rigid bodies</li>
+<li><a class="reference internal" href="compute_erotate_sphere.html"><em>erotate/sphere</em></a> - rotational energy of spherical particles</li>
+<li><a class="reference internal" href="compute_erotate_sphere.html"><em>erotate/sphere/atom</em></a> - rotational energy for each spherical particle</li>
+<li><a class="reference internal" href="compute_event_displace.html"><em>event/displace</em></a> - detect event on atom displacement</li>
+<li><a class="reference internal" href="compute_group_group.html"><em>group/group</em></a> - energy/force between two groups of atoms</li>
+<li><a class="reference internal" href="compute_gyration.html"><em>gyration</em></a> - radius of gyration of group of atoms</li>
+<li><a class="reference internal" href="compute_gyration_chunk.html"><em>gyration/chunk</em></a> - radius of gyration for each chunk</li>
+<li><a class="reference internal" href="compute_heat_flux.html"><em>heat/flux</em></a> - heat flux through a group of atoms</li>
+<li><a class="reference internal" href="compute_improper_local.html"><em>improper/local</em></a> - angle of each improper</li>
+<li><a class="reference internal" href="compute_inertia_chunk.html"><em>inertia/chunk</em></a> - inertia tensor for each chunk</li>
+<li><a class="reference internal" href="compute_ke.html"><em>ke</em></a> - translational kinetic energy</li>
+<li><a class="reference internal" href="compute_ke_atom.html"><em>ke/atom</em></a> - kinetic energy for each atom</li>
+<li><a class="reference internal" href="compute_ke_rigid.html"><em>ke/rigid</em></a> - translational kinetic energy of rigid bodies</li>
+<li><a class="reference internal" href="compute_msd.html"><em>msd</em></a> - mean-squared displacement of group of atoms</li>
+<li><a class="reference internal" href="compute_msd_chunk.html"><em>msd/chunk</em></a> - mean-squared displacement for each chunk</li>
+<li><a class="reference internal" href="compute_msd_nongauss.html"><em>msd/nongauss</em></a> - MSD and non-Gaussian parameter of group of atoms</li>
+<li><a class="reference internal" href="compute_pair.html"><em>pair</em></a> - values computed by a pair style</li>
+<li><a class="reference internal" href="compute_pair_local.html"><em>pair/local</em></a> - distance/energy/force of each pairwise interaction</li>
+<li><a class="reference internal" href="compute_pe.html"><em>pe</em></a> - potential energy</li>
+<li><a class="reference internal" href="compute_pe_atom.html"><em>pe/atom</em></a> - potential energy for each atom</li>
+<li><a class="reference internal" href="compute_plasticity_atom.html"><em>plasticity/atom</em></a> - Peridynamic plasticity for each atom</li>
+<li><a class="reference internal" href="compute_pressure.html"><em>pressure</em></a> - total pressure and pressure tensor</li>
+<li><a class="reference internal" href="compute_property_atom.html"><em>property/atom</em></a> - convert atom attributes to per-atom vectors/arrays</li>
+<li><a class="reference internal" href="compute_property_local.html"><em>property/local</em></a> - convert local attributes to localvectors/arrays</li>
+<li><a class="reference internal" href="compute_property_chunk.html"><em>property/chunk</em></a> - extract various per-chunk attributes</li>
+<li><a class="reference internal" href="compute_rdf.html"><em>rdf</em></a> - radial distribution function g(r) histogram of group of atoms</li>
+<li><a class="reference internal" href="compute_reduce.html"><em>reduce</em></a> - combine per-atom quantities into a single global value</li>
+<li><a class="reference internal" href="compute_reduce.html"><em>reduce/region</em></a> - same as compute reduce, within a region</li>
+<li><a class="reference internal" href="compute_slice.html"><em>slice</em></a> - extract values from global vector or array</li>
+<li><code class="xref doc docutils literal"><span class="pre">sna/atom</span></code> - calculate bispectrum coefficients for each atom</li>
+<li><code class="xref doc docutils literal"><span class="pre">snad/atom</span></code> - derivative of bispectrum coefficients for each atom</li>
+<li><code class="xref doc docutils literal"><span class="pre">snav/atom</span></code> - virial contribution from bispectrum coefficients for each atom</li>
+<li><a class="reference internal" href="compute_stress_atom.html"><em>stress/atom</em></a> - stress tensor for each atom</li>
+<li><a class="reference internal" href="compute_temp.html"><em>temp</em></a> - temperature of group of atoms</li>
+<li><a class="reference internal" href="compute_temp_asphere.html"><em>temp/asphere</em></a> - temperature of aspherical particles</li>
+<li><a class="reference internal" href="compute_temp_chunk.html"><em>temp/chunk</em></a> - temperature of each chunk</li>
+<li><a class="reference internal" href="compute_temp_com.html"><em>temp/com</em></a> - temperature after subtracting center-of-mass velocity</li>
+<li><a class="reference internal" href="compute_temp_deform.html"><em>temp/deform</em></a> - temperature excluding box deformation velocity</li>
+<li><a class="reference internal" href="compute_temp_partial.html"><em>temp/partial</em></a> - temperature excluding one or more dimensions of velocity</li>
+<li><a class="reference internal" href="compute_temp_profile.html"><em>temp/profile</em></a> - temperature excluding a binned velocity profile</li>
+<li><a class="reference internal" href="compute_temp_ramp.html"><em>temp/ramp</em></a> - temperature excluding ramped velocity component</li>
+<li><a class="reference internal" href="compute_temp_region.html"><em>temp/region</em></a> - temperature of a region of atoms</li>
+<li><a class="reference internal" href="compute_temp_sphere.html"><em>temp/sphere</em></a> - temperature of spherical particles</li>
+<li><a class="reference internal" href="compute_ti.html"><em>ti</em></a> - thermodyanmic integration free energy values</li>
+<li><a class="reference internal" href="compute_torque_chunk.html"><em>torque/chunk</em></a> - torque applied on each chunk</li>
+<li><a class="reference internal" href="compute_vacf.html"><em>vacf</em></a> - velocity-autocorrelation function of group of atoms</li>
+<li><a class="reference internal" href="compute_vcm_chunk.html"><em>vcm/chunk</em></a> - velocity of center-of-mass for each chunk</li>
+<li><a class="reference internal" href="compute_voronoi_atom.html"><em>voronoi/atom</em></a> - Voronoi volume and neighbors for each atom</li>
+</ul>
+<p>There are also additional compute styles submitted by users which are
 included in the LAMMPS distribution.  The list of these with links to
-the individual styles are given in the compute section of <A HREF = "Section_commands.html#cmd_5">this
-page</A>.
-</P>
-<P>There are also additional accelerated compute styles included in the
+the individual styles are given in the compute section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
+<p>There are also additional accelerated compute styles included in the
 LAMMPS distribution for faster performance on CPUs and GPUs.  The list
 of these with links to the individual styles are given in the pair
-section of <A HREF = "Section_commands.html#cmd_5">this page</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "uncompute.html">uncompute</A>, <A HREF = "compute_modify.html">compute_modify</A>, <A HREF = "fix_ave_atom.html">fix
-ave/atom</A>, <A HREF = "fix_ave_spatial.html">fix ave/spatial</A>,
-<A HREF = "fix_ave_time.html">fix ave/time</A>, <A HREF = "fix_ave_histo.html">fix ave/histo</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="uncompute.html"><em>uncompute</em></a>, <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a>, <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>, <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>,
+<a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>, <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
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diff --git a/doc/compute_ackland_atom.html b/doc/compute_ackland_atom.html
index d3445f2f52..d128227c11 100644
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+++ b/doc/compute_ackland_atom.html
@@ -1,80 +1,252 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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-
-
-<HR>
-
-<H3>compute ackland/atom command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID ackland/atom 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>ackland/atom = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all ackland/atom 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Defines a computation that calculates the local lattice structure
-according to the formulation given in <A HREF = "#Ackland">(Ackland)</A>.
-</P>
-<P>In contrast to the <A HREF = "compute_centro_atom.html">centro-symmetry
-parameter</A> this method is stable against
+      
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+      
+    <li>compute ackland/atom command</li>
+      <li class="wy-breadcrumbs-aside">
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+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
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+  </ul>
+  <hr/>
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+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-ackland-atom-command">
+<span id="index-0"></span><h1>compute ackland/atom command<a class="headerlink" href="#compute-ackland-atom-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID ackland/atom
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>ackland/atom = style name of this compute command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all ackland/atom
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Defines a computation that calculates the local lattice structure
+according to the formulation given in <a class="reference internal" href="#ackland"><span>(Ackland)</span></a>.</p>
+<p>In contrast to the <a class="reference internal" href="compute_centro_atom.html"><em>centro-symmetry parameter</em></a> this method is stable against
 temperature boost, because it is based not on the distance between
 particles but the angles.  Therefore statistical fluctuations are
 averaged out a little more.  A comparison with the Common Neighbor
-Analysis metric is made in the paper.
-</P>
-<P>The result is a number which is mapped to the following different
-lattice structures:
-</P>
-<UL><LI>0 = UNKNOWN
-<LI>1 = BCC
-<LI>2 = FCC
-<LI>3 = HCP
-<LI>4 = ICO 
-</UL>
-<P>The neighbor list needed to compute this quantity is constructed each
+Analysis metric is made in the paper.</p>
+<p>The result is a number which is mapped to the following different
+lattice structures:</p>
+<ul class="simple">
+<li>0 = UNKNOWN</li>
+<li>1 = BCC</li>
+<li>2 = FCC</li>
+<li>3 = HCP</li>
+<li>4 = ICO</li>
+</ul>
+<p>The neighbor list needed to compute this quantity is constructed each
 time the calculation is performed (i.e. each time a snapshot of atoms
 is dumped).  Thus it can be inefficient to compute/dump this quantity
 too frequently or to have multiple compute/dump commands, each of
-which computes this quantity.-
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a per-atom vector, which can be accessed by
+which computes this quantity.-</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a per-atom vector, which can be accessed by
 any command that uses per-atom values from a compute as input.  See
-<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
-LAMMPS output options.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This compute is part of the USER-MISC package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>The per-atom vector values will be unitless since they are the
-integers defined above.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_centro_atom.html">compute centro/atom</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
+LAMMPS output options.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This compute is part of the USER-MISC package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>The per-atom vector values will be unitless since they are the
+integers defined above.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_centro_atom.html"><em>compute centro/atom</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="ackland"><strong>(Ackland)</strong> Ackland, Jones, Phys Rev B, 73, 054104 (2006).</p>
+</div>
+</div>
 
-<A NAME = "Ackland"></A>
 
-<P><B>(Ackland)</B> Ackland, Jones, Phys Rev B, 73, 054104 (2006).
-</P>
-</HTML>
+           </div>
+          </div>
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diff --git a/doc/compute_angle_local.html b/doc/compute_angle_local.html
index 60ba03541f..528a8cc3a4 100644
--- a/doc/compute_angle_local.html
+++ b/doc/compute_angle_local.html
@@ -1,87 +1,260 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+        
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>compute angle/local command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID angle/local input1 input2 ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
-
-<LI>angle/local = style name of this compute command 
-
-<LI>one or more keywords may be appended 
-
-<LI>keyword = <I>theta</I> or <I>eng</I> 
-
-<PRE>  <I>theta</I> = tabulate angles
-  <I>eng</I> = tabulate angle energies 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all angle/local theta
-compute 1 all angle/local eng theta 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates properties of individual angle
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute angle/local command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
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+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-angle-local-command">
+<span id="index-0"></span><h1>compute angle/local command<a class="headerlink" href="#compute-angle-local-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID angle/local input1 input2 ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>angle/local = style name of this compute command</li>
+<li>one or more keywords may be appended</li>
+<li>keyword = <em>theta</em> or <em>eng</em></li>
+</ul>
+<pre class="literal-block">
+<em>theta</em> = tabulate angles
+  <em>eng</em> = tabulate angle energies
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all angle/local theta
+compute 1 all angle/local eng theta
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates properties of individual angle
 interactions.  The number of datums generated, aggregated across all
 processors, equals the number of angles in the system, modified by the
-group parameter as explained below.
-</P>
-<P>The local data stored by this command is generated by looping over all
+group parameter as explained below.</p>
+<p>The local data stored by this command is generated by looping over all
 the atoms owned on a processor and their angles.  An angle will only
 be included if all 3 atoms in the angle are in the specified compute
 group.  Any angles that have been broken (see the
-<A HREF = "angle_style.html">angle_style</A> command) by setting their angle type to
-0 are not included.  Angles that have been turned off (see the <A HREF = "fix_shake.html">fix
-shake</A> or <A HREF = "delete_bonds.html">delete_bonds</A> commands) by
+<a class="reference internal" href="angle_style.html"><em>angle_style</em></a> command) by setting their angle type to
+0 are not included.  Angles that have been turned off (see the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> or <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a> commands) by
 setting their angle type negative are written into the file, but their
-energy will be 0.0.
-</P>
-<P>Note that as atoms migrate from processor to processor, there will be
+energy will be 0.0.</p>
+<p>Note that as atoms migrate from processor to processor, there will be
 no consistent ordering of the entries within the local vector or array
 from one timestep to the next.  The only consistency that is
 guaranteed is that the ordering on a particular timestep will be the
 same for local vectors or arrays generated by other compute commands.
-For example, angle output from the <A HREF = "compute_property_local.html">compute
-property/local</A> command can be combined
-with data from this command and output by the <A HREF = "dump.html">dump local</A>
-command in a consistent way.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a local vector or local array depending on the
+For example, angle output from the <a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a> command can be combined
+with data from this command and output by the <a class="reference internal" href="dump.html"><em>dump local</em></a>
+command in a consistent way.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a local vector or local array depending on the
 number of keywords.  The length of the vector or number of rows in the
 array is the number of angles.  If a single keyword is specified, a
 local vector is produced.  If two or more keywords are specified, a
 local array is produced where the number of columns = the number of
 keywords.  The vector or array can be accessed by any command that
-uses local values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The output for <I>theta</I> will be in degrees.  The output for <I>eng</I> will
-be in energy <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dump.html">dump local</A>, <A HREF = "compute_property_local.html">compute
-property/local</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+uses local values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The output for <em>theta</em> will be in degrees.  The output for <em>eng</em> will
+be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dump.html"><em>dump local</em></a>, <a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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\ No newline at end of file
diff --git a/doc/compute_angmom_chunk.html b/doc/compute_angmom_chunk.html
index 2017422f12..4005222522 100644
--- a/doc/compute_angmom_chunk.html
+++ b/doc/compute_angmom_chunk.html
@@ -1,94 +1,270 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>compute angmom/chunk command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID angmom/chunk chunkID 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>angmom/chunk = style name of this compute command
-<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 fluid angmom/chunk molchunk 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the angular momemtum of multiple
-chunks of atoms.
-</P>
-<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command, which assigns each atom
+      
+      <div class="wy-nav-content">
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+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute angmom/chunk command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-angmom-chunk-command">
+<span id="index-0"></span><h1>compute angmom/chunk command<a class="headerlink" href="#compute-angmom-chunk-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID angmom/chunk chunkID
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>angmom/chunk = style name of this compute command</li>
+<li>chunkID = ID of <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 fluid angmom/chunk molchunk
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the angular momemtum of multiple
+chunks of atoms.</p>
+<p>In LAMMPS, chunks are collections of atoms defined by a <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
 as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
-23</A> for details of how chunks can be
+molecule or atoms in a spatial bin.  See the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> doc page and &#8220;<a class="reference internal" href="Section_howto.html#howto-23"><span>Section_howto 23</span></a> for details of how chunks can be
 defined and examples of how they can be used to measure properties of
-a system.
-</P>
-<P>This compute calculates the 3 components of the angular momentum
+a system.</p>
+<p>This compute calculates the 3 components of the angular momentum
 vector for each chunk, due to the velocity/momentum of the individual
 atoms in the chunk around the center-of-mass of the chunk.  The
 calculation includes all effects due to atoms passing thru periodic
-boundaries.
-</P>
-<P>Note that only atoms in the specified group contribute to the
-calculation.  The <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command
+boundaries.</p>
+<p>Note that only atoms in the specified group contribute to the
+calculation.  The <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command
 defines its own group; atoms will have a chunk ID = 0 if they are not
 in that group, signifying they are not assigned to a chunk, and will
 thus also not contribute to this calculation.  You can specify the
-"all" group for this command if you simply want to include atoms with
-non-zero chunk IDs.
-</P>
-<P>IMPORTANT NOTE: The coordinates of an atom contribute to the chunk's
-angular momentum in "unwrapped" form, by using the image flags
-associated with each atom.  See the <A HREF = "dump.html">dump custom</A> command
-for a discussion of "unwrapped" coordinates.  See the Atoms section of
-the <A HREF = "read_data.html">read_data</A> command for a discussion of image flags
+&#8220;all&#8221; group for this command if you simply want to include atoms with
+non-zero chunk IDs.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The coordinates of an atom contribute to the chunk&#8217;s
+angular momentum in &#8220;unwrapped&#8221; form, by using the image flags
+associated with each atom.  See the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command
+for a discussion of &#8220;unwrapped&#8221; coordinates.  See the Atoms section of
+the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command for a discussion of image flags
 and how they are set for each atom.  You can reset the image flags
-(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
-image</A> command.
-</P>
-<P>The simplest way to output the results of the compute angmom/chunk
-calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
-command, for example:
-</P>
-<PRE>compute cc1 all chunk/atom molecule
+(e.g. to 0) before invoking this compute by using the <a class="reference internal" href="set.html"><em>set image</em></a> command.</p>
+</div>
+<p>The simplest way to output the results of the compute angmom/chunk
+calculation to a file is to use the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>
+command, for example:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute cc1 all chunk/atom molecule
 compute myChunk all angmom/chunk cc1
-fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
-</PRE>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global array where the number of rows = the
-number of chunks <I>Nchunk</I> as calculated by the specified <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command.  The number of columns =
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector
+</pre></div>
+</div>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global array where the number of rows = the
+number of chunks <em>Nchunk</em> as calculated by the specified <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.  The number of columns =
 3 for the 3 xyz components of the angular momentum for each chunk.
 These values can be accessed by any command that uses global array
-values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
-15</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The array values are "intensive".  The array values will be in
-mass-velocity-distance <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "variable.html">variable angmom() function</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The array values are &#8220;intensive&#8221;.  The array values will be in
+mass-velocity-distance <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="variable.html"><em>variable angmom() function</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
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diff --git a/doc/compute_basal_atom.html b/doc/compute_basal_atom.html
index 8427c4e4fa..b758c427c6 100644
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+++ b/doc/compute_basal_atom.html
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute basal/atom command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID basal/atom 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>basal/atom = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all basal/atom 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Defines a computation that calculates the hexagonal close-packed "c"
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+  <ul class="wy-breadcrumbs">
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+      
+    <li>compute basal/atom command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-basal-atom-command">
+<span id="index-0"></span><h1>compute basal/atom command<a class="headerlink" href="#compute-basal-atom-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID basal/atom
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>basal/atom = style name of this compute command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all basal/atom
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Defines a computation that calculates the hexagonal close-packed &#8220;c&#8221;
 lattice vector for each atom in the group.  It does this by
 calculating the normal unit vector to the basal plane for each atom.
 The results enable efficient identification and characterization of
-twins and grains in hexagonal close-packed structures.
-</P>
-<P>The output of the compute is thus the 3 components of a unit vector
+twins and grains in hexagonal close-packed structures.</p>
+<p>The output of the compute is thus the 3 components of a unit vector
 associdate with each atom.  The components are set to 0.0 for
-atoms not in the group.
-</P>
-<P>Details of the calculation are given in <A HREF = "#Barrett">(Barrett)</A>.
-</P>
-<P>The neighbor list needed to compute this quantity is constructed each
+atoms not in the group.</p>
+<p>Details of the calculation are given in <a class="reference internal" href="#barrett"><span>(Barrett)</span></a>.</p>
+<p>The neighbor list needed to compute this quantity is constructed each
 time the calculation is performed (i.e. each time a snapshot of atoms
 is dumped).  Thus it can be inefficient to compute/dump this quantity
 too frequently or to have multiple compute/dump commands, each of
-which computes this quantity.
-</P>
-<P>An example input script that uses this compute is provided
-in examples/USER/misc/basal.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a per-atom array with 3 columns, which can be
+which computes this quantity.</p>
+<p>An example input script that uses this compute is provided
+in examples/USER/misc/basal.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a per-atom array with 3 columns, which can be
 accessed by indices 1-3 by any command that uses per-atom values from
-a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
-15</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The per-atom vector values are unitless since the 3 columns represent
-components of a unit vector.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This compute is part of the USER-MISC package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>The output of this compute will be meaningless unless the atoms are on
+a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The per-atom vector values are unitless since the 3 columns represent
+components of a unit vector.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This compute is part of the USER-MISC package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>The output of this compute will be meaningless unless the atoms are on
 (or near) hcp lattice sites, since the calculation assumes a
-well-defined basal plane.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_centro_atom.html">compute centro/atom</A>, <A HREF = "compute_ackland_atom.html">compute
-ackland/atom</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+well-defined basal plane.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_centro_atom.html"><em>compute centro/atom</em></a>, <a class="reference internal" href="compute_ackland_atom.html"><em>compute ackland/atom</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="barrett"><strong>(Barrett)</strong> Barrett, Tschopp, El Kadiri, Scripta Mat. 66, p.666 (2012).</p>
+</div>
+</div>
 
-<A NAME = "Barrett"></A>
 
-<P><B>(Barrett)</B> Barrett, Tschopp, El Kadiri, Scripta Mat. 66, p.666 (2012).
-</P>
-</HTML>
+           </div>
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diff --git a/doc/compute_body_local.html b/doc/compute_body_local.html
index 7b8b74dfea..7d49a8ae38 100644
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute body/local command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID body/local input1 input2 ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
-
-<LI>body/local = style name of this compute command 
-
-<LI>one or more keywords may be appended 
-
-<LI>keyword = <I>type</I> or <I>integer</I> 
-
-<PRE>  <I>type</I> = atom type of the body particle
-  <I>integer</I> = 1,2,3,etc = index of fields defined by body style 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all body/local type 1 2 3
-compute 1 all body/local 3 6 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates properties of individual body
+      
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+            <a href="Section_commands.html#comm">Commands</a>
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+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-body-local-command">
+<span id="index-0"></span><h1>compute body/local command<a class="headerlink" href="#compute-body-local-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID body/local input1 input2 ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>body/local = style name of this compute command</li>
+<li>one or more keywords may be appended</li>
+<li>keyword = <em>type</em> or <em>integer</em></li>
+</ul>
+<pre class="literal-block">
+<em>type</em> = atom type of the body particle
+  <em>integer</em> = 1,2,3,etc = index of fields defined by body style
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all body/local type 1 2 3
+compute 1 all body/local 3 6
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates properties of individual body
 sub-particles.  The number of datums generated, aggregated across all
 processors, equals the number of body sub-particles plus the number of
 non-body particles in the system, modified by the group parameter as
-explained below.  See <A HREF = "Section_howto.html#howto_14">Section_howto 14</A>
-of the manual and the <A HREF = "body.html">body</A> doc page for more details on
-using body particles.
-</P>
-<P>The local data stored by this command is generated by looping over all
+explained below.  See <a class="reference internal" href="Section_howto.html#howto-14"><span>Section_howto 14</span></a>
+of the manual and the <a class="reference internal" href="body.html"><em>body</em></a> doc page for more details on
+using body particles.</p>
+<p>The local data stored by this command is generated by looping over all
 the atoms.  An atom will only be included if it is in the group.  If
 the atom is a body particle, then its N sub-particles will be looped
 over, and it will contribute N datums to the count of datums.  If it
-is not a body particle, it will contribute 1 datum.
-</P>
-<P>For both body particles and non-body particles, the <I>type</I> keyword
-will store the type of the atom.
-</P>
-<P>The <I>integer</I> keywords mean different things for body and non-body
-particles.  If the atom is not a body particle, only its <I>x</I>, <I>y</I>, <I>z</I>
-coordinates can be referenced, using the <I>integer</I> keywords 1,2,3.
+is not a body particle, it will contribute 1 datum.</p>
+<p>For both body particles and non-body particles, the <em>type</em> keyword
+will store the type of the atom.</p>
+<p>The <em>integer</em> keywords mean different things for body and non-body
+particles.  If the atom is not a body particle, only its <em>x</em>, <em>y</em>, <em>z</em>
+coordinates can be referenced, using the <em>integer</em> keywords 1,2,3.
 Note that this means that if you want to access more fields than this
 for body particles, then you cannot include non-body particles in the
-group.
-</P>
-<P>For a body particle, the <I>integer</I> keywords refer to fields calculated
+group.</p>
+<p>For a body particle, the <em>integer</em> keywords refer to fields calculated
 by the body style for each sub-particle.  The body style, as specified
-by the <A HREF = "atom_style.html">atom_style body</A>, determines how many fields
-exist and what they are.  See the <A HREF = "body.html">body</A> doc page for
-details of the different styles.
-</P>
-<P>Here is an example of how to output body information using the <A HREF = "dump.html">dump
-local</A> command with this compute.  If fields 1,2,3 for the
+by the <a class="reference internal" href="atom_style.html"><em>atom_style body</em></a>, determines how many fields
+exist and what they are.  See the <a class="reference internal" href="body.html"><em>body</em></a> doc page for
+details of the different styles.</p>
+<p>Here is an example of how to output body information using the <a class="reference internal" href="dump.html"><em>dump local</em></a> command with this compute.  If fields 1,2,3 for the
 body sub-particles are x,y,z coordinates, then the dump file will be
-formatted similar to the output of a <A HREF = "dump.html">dump atom or custom</A>
-command.
-</P>
-<PRE>compute 1 all body/local type 1 2 3
-dump 1 all local 1000 tmp.dump index c_1[1] c_1[2] c_1[3] c_1[4] 
-</PRE>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a local vector or local array depending on the
+formatted similar to the output of a <a class="reference internal" href="dump.html"><em>dump atom or custom</em></a>
+command.</p>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all body/local type 1 2 3
+dump 1 all local 1000 tmp.dump index c_1[1] c_1[2] c_1[3] c_1[4]
+</pre></div>
+</div>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a local vector or local array depending on the
 number of keywords.  The length of the vector or number of rows in the
 array is the number of datums as described above.  If a single keyword
 is specified, a local vector is produced.  If two or more keywords are
 specified, a local array is produced where the number of columns = the
 number of keywords.  The vector or array can be accessed by any
-command that uses local values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The <A HREF = "units.html">units</A> for output values depend on the body style.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dump.html">dump local</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+command that uses local values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The <a class="reference internal" href="units.html"><em>units</em></a> for output values depend on the body style.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dump.html"><em>dump local</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
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\ No newline at end of file
diff --git a/doc/compute_bond_local.html b/doc/compute_bond_local.html
index db281b4fa7..16fc047c5f 100644
--- a/doc/compute_bond_local.html
+++ b/doc/compute_bond_local.html
@@ -1,94 +1,268 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute bond/local command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID bond/local input1 input2 ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
-
-<LI>bond/local = style name of this compute command 
-
-<LI>one or more keywords may be appended 
-
-<LI>keyword = <I>dist</I> or <I>eng</I> 
-
-<PRE>  <I>dist</I> = bond distance
-  <I>eng</I> = bond energy
-  <I>force</I> = bond force 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all bond/local eng
-compute 1 all bond/local dist eng force 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates properties of individual bond
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute bond/local command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-bond-local-command">
+<span id="index-0"></span><h1>compute bond/local command<a class="headerlink" href="#compute-bond-local-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID bond/local input1 input2 ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>bond/local = style name of this compute command</li>
+<li>one or more keywords may be appended</li>
+<li>keyword = <em>dist</em> or <em>eng</em></li>
+</ul>
+<pre class="literal-block">
+<em>dist</em> = bond distance
+  <em>eng</em> = bond energy
+  <em>force</em> = bond force
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all bond/local eng
+compute 1 all bond/local dist eng force
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates properties of individual bond
 interactions.  The number of datums generated, aggregated across all
 processors, equals the number of bonds in the system, modified
-by the group parameter as explained below.
-</P>
-<P>The local data stored by this command is generated by looping over all
+by the group parameter as explained below.</p>
+<p>The local data stored by this command is generated by looping over all
 the atoms owned on a processor and their bonds.  A bond will only be
 included if both atoms in the bond are in the specified compute group.
-Any bonds that have been broken (see the <A HREF = "bond_style.html">bond_style</A>
+Any bonds that have been broken (see the <a class="reference internal" href="bond_style.html"><em>bond_style</em></a>
 command) by setting their bond type to 0 are not included.  Bonds that
-have been turned off (see the <A HREF = "fix_shake.html">fix shake</A> or
-<A HREF = "delete_bonds.html">delete_bonds</A> commands) by setting their bond type
-negative are written into the file, but their energy will be 0.0.
-</P>
-<P>Note that as atoms migrate from processor to processor, there will be
+have been turned off (see the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> or
+<a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a> commands) by setting their bond type
+negative are written into the file, but their energy will be 0.0.</p>
+<p>Note that as atoms migrate from processor to processor, there will be
 no consistent ordering of the entries within the local vector or array
 from one timestep to the next.  The only consistency that is
 guaranteed is that the ordering on a particular timestep will be the
 same for local vectors or arrays generated by other compute commands.
-For example, bond output from the <A HREF = "compute_property_local.html">compute
-property/local</A> command can be combined
-with data from this command and output by the <A HREF = "dump.html">dump local</A>
-command in a consistent way.
-</P>
-<P>Here is an example of how to do this:
-</P>
-<PRE>compute 1 all property/local batom1 batom2 btype 
+For example, bond output from the <a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a> command can be combined
+with data from this command and output by the <a class="reference internal" href="dump.html"><em>dump local</em></a>
+command in a consistent way.</p>
+<p>Here is an example of how to do this:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all property/local batom1 batom2 btype
 compute 2 all bond/local dist eng
-dump 1 all local 1000 tmp.dump index c_1[1] c_1[2] c_1[3] c_2[1] c_2[2] 
-</PRE>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a local vector or local array depending on the
+dump 1 all local 1000 tmp.dump index c_1[1] c_1[2] c_1[3] c_2[1] c_2[2]
+</pre></div>
+</div>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a local vector or local array depending on the
 number of keywords.  The length of the vector or number of rows in the
 array is the number of bonds.  If a single keyword is specified, a
 local vector is produced.  If two or more keywords are specified, a
 local array is produced where the number of columns = the number of
 keywords.  The vector or array can be accessed by any command that
-uses local values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The output for <I>dist</I> will be in distance <A HREF = "units.html">units</A>.  The
-output for <I>eng</I> will be in energy <A HREF = "units.html">units</A>.  The output for
-<I>force</I> will be in force <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dump.html">dump local</A>, <A HREF = "compute_property_local.html">compute
-property/local</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+uses local values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The output for <em>dist</em> will be in distance <a class="reference internal" href="units.html"><em>units</em></a>.  The
+output for <em>eng</em> will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.  The output for
+<em>force</em> will be in force <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dump.html"><em>dump local</em></a>, <a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
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diff --git a/doc/compute_centro_atom.html b/doc/compute_centro_atom.html
index 6b3c037103..e43de7e11d 100644
--- a/doc/compute_centro_atom.html
+++ b/doc/compute_centro_atom.html
@@ -1,126 +1,297 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute centro/atom command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID centro/atom lattice 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>centro/atom = style name of this compute command
-<LI>lattice = <I>fcc</I> or <I>bcc</I> or N = # of neighbors per atom to include 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all centro/atom fcc 
-</PRE>
-<PRE>compute 1 all centro/atom 8 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the centro-symmetry parameter for
+      
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+      
+    <li>compute centro/atom command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-centro-atom-command">
+<span id="index-0"></span><h1>compute centro/atom command<a class="headerlink" href="#compute-centro-atom-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID centro/atom lattice
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>centro/atom = style name of this compute command</li>
+<li>lattice = <em>fcc</em> or <em>bcc</em> or N = # of neighbors per atom to include</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all centro/atom fcc
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all centro/atom 8
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the centro-symmetry parameter for
 each atom in the group.  In solid-state systems the centro-symmetry
 parameter is a useful measure of the local lattice disorder around an
 atom and can be used to characterize whether the atom is part of a
 perfect lattice, a local defect (e.g. a dislocation or stacking
-fault), or at a surface.
-</P>
-<P>The value of the centro-symmetry parameter will be 0.0 for atoms not
-in the specified compute group.
-</P>
-<P>This parameter is computed using the following formula from
-<A HREF = "#Kelchner">(Kelchner)</A>
-</P>
-<CENTER><IMG SRC = "Eqs/centro_symmetry.jpg">
-</CENTER>
-<P>where the <I>N</I> nearest neighbors or each atom are identified and Ri and
+fault), or at a surface.</p>
+<p>The value of the centro-symmetry parameter will be 0.0 for atoms not
+in the specified compute group.</p>
+<p>This parameter is computed using the following formula from
+<a class="reference internal" href="#kelchner"><span>(Kelchner)</span></a></p>
+<img alt="_images/centro_symmetry.jpg" class="align-center" src="_images/centro_symmetry.jpg" />
+<p>where the <em>N</em> nearest neighbors or each atom are identified and Ri and
 Ri+N/2 are vectors from the central atom to a particular pair of
 nearest neighbors.  There are N*(N-1)/2 possible neighbor pairs that
 can contribute to this formula.  The quantity in the sum is computed
 for each, and the N/2 smallest are used.  This will typically be for
 pairs of atoms in symmetrically opposite positions with respect to the
-central atom; hence the i+N/2 notation.
-</P>
-<P><I>N</I> is an input parameter, which should be set to correspond to the
+central atom; hence the i+N/2 notation.</p>
+<p><em>N</em> is an input parameter, which should be set to correspond to the
 number of nearest neighbors in the underlying lattice of atoms.  If
-the keyword <I>fcc</I> or <I>bcc</I> is used, <I>N</I> is set to 12 and 8
-respectively.  More generally, <I>N</I> can be set to a positive, even
-integer.
-</P>
-<P>For an atom on a lattice site, surrounded by atoms on a perfect
+the keyword <em>fcc</em> or <em>bcc</em> is used, <em>N</em> is set to 12 and 8
+respectively.  More generally, <em>N</em> can be set to a positive, even
+integer.</p>
+<p>For an atom on a lattice site, surrounded by atoms on a perfect
 lattice, the centro-symmetry parameter will be 0.  It will be near 0
 for small thermal perturbations of a perfect lattice.  If a point
 defect exists, the symmetry is broken, and the parameter will be a
 larger positive value.  An atom at a surface will have a large
-positive parameter.  If the atom does not have <I>N</I> neighbors (within
+positive parameter.  If the atom does not have <em>N</em> neighbors (within
 the potential cutoff), then its centro-symmetry parameter is set to
-0.0.
-</P>
-<P>Only atoms within the cutoff of the pairwise neighbor list are
+0.0.</p>
+<p>Only atoms within the cutoff of the pairwise neighbor list are
 considered as possible neighbors.  Atoms not in the compute group are
-included in the <I>N</I> neighbors used in this calculation.
-</P>
-<P>The neighbor list needed to compute this quantity is constructed each
+included in the <em>N</em> neighbors used in this calculation.</p>
+<p>The neighbor list needed to compute this quantity is constructed each
 time the calculation is performed (e.g. each time a snapshot of atoms
 is dumped).  Thus it can be inefficient to compute/dump this quantity
 too frequently or to have multiple compute/dump commands, each with a
-<I>centro/atom</I> style.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a per-atom vector, which can be accessed by
+<em>centro/atom</em> style.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a per-atom vector, which can be accessed by
 any command that uses per-atom values from a compute as input.  See
-<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
-LAMMPS output options.
-</P>
-<P>The per-atom vector values are unitless values >= 0.0.  Their
+<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
+LAMMPS output options.</p>
+<p>The per-atom vector values are unitless values &gt;= 0.0.  Their
 magnitude depends on the lattice style due to the number of
 contibuting neighbor pairs in the summation in the formula above.  And
 it depends on the local defects surrounding the central atom, as
-described above.
-</P>
-<P>Here are typical centro-symmetry values, from a a nanoindentation
+described above.</p>
+<p>Here are typical centro-symmetry values, from a a nanoindentation
 simulation into gold (FCC).  These were provided by Jon Zimmerman
-(Sandia):
-</P>
-<PRE>Bulk lattice = 0
+(Sandia):</p>
+<div class="highlight-python"><div class="highlight"><pre>Bulk lattice = 0
 Dislocation core ~ 1.0 (0.5 to 1.25)
 Stacking faults ~ 5.0 (4.0 to 6.0)
-Free surface ~ 23.0 
-</PRE>
-<P>These values are *not* normalized by the square of the lattice
-parameter.  If they were, normalized values would be:
-</P>
-<PRE>Bulk lattice = 0
+Free surface ~ 23.0
+</pre></div>
+</div>
+<p>These values are <em>not</em> normalized by the square of the lattice
+parameter.  If they were, normalized values would be:</p>
+<div class="highlight-python"><div class="highlight"><pre>Bulk lattice = 0
 Dislocation core ~ 0.06 (0.03 to 0.075)
 Stacking faults ~ 0.3 (0.24 to 0.36)
-Free surface ~ 1.38 
-</PRE>
-<P>For BCC materials, the values for dislocation cores and free surfaces
+Free surface ~ 1.38
+</pre></div>
+</div>
+<p>For BCC materials, the values for dislocation cores and free surfaces
 would be somewhat different, due to their being only 8 neighbors instead
-of 12.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_cna_atom.html">compute cna/atom</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+of 12.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_cna_atom.html"><em>compute cna/atom</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="kelchner"><strong>(Kelchner)</strong> Kelchner, Plimpton, Hamilton, Phys Rev B, 58, 11085 (1998).</p>
+</div>
+</div>
 
-<A NAME = "Kelchner"></A>
 
-<P><B>(Kelchner)</B> Kelchner, Plimpton, Hamilton, Phys Rev B, 58, 11085 (1998).
-</P>
-</HTML>
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diff --git a/doc/compute_chunk_atom.html b/doc/compute_chunk_atom.html
index 24d4598c62..70a6675a0d 100644
--- a/doc/compute_chunk_atom.html
+++ b/doc/compute_chunk_atom.html
@@ -1,437 +1,484 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute chunk/atom command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID chunk/atom style args keyword values ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
-
-<LI>chunk/atom = style name of this compute command 
-
-<PRE>style = <I>bin/1d</I> or <I>bin/2d</I> or <I>bin/3d</I> or <I>type</I> or <I>molecule</I> or <I>compute/fix/variable</I>
-  <I>bin/1d</I> args = dim origin delta
-    dim = <I>x</I> or <I>y</I> or <I>z</I>
-    origin = <I>lower</I> or <I>center</I> or <I>upper</I> or coordinate value (distance units)
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute chunk/atom command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-chunk-atom-command">
+<span id="index-0"></span><h1>compute chunk/atom command<a class="headerlink" href="#compute-chunk-atom-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID chunk/atom style args keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>chunk/atom = style name of this compute command</li>
+</ul>
+<pre class="literal-block">
+style = <em>bin/1d</em> or <em>bin/2d</em> or <em>bin/3d</em> or <em>type</em> or <em>molecule</em> or <em>compute/fix/variable</em>
+  <em>bin/1d</em> args = dim origin delta
+    dim = <em>x</em> or <em>y</em> or <em>z</em>
+    origin = <em>lower</em> or <em>center</em> or <em>upper</em> or coordinate value (distance units)
     delta = thickness of spatial bins in dim (distance units)
-  <I>bin/2d</I> args = dim origin delta dim origin delta
-    dim = <I>x</I> or <I>y</I> or <I>z</I>
-    origin = <I>lower</I> or <I>center</I> or <I>upper</I> or coordinate value (distance units)
+  <em>bin/2d</em> args = dim origin delta dim origin delta
+    dim = <em>x</em> or <em>y</em> or <em>z</em>
+    origin = <em>lower</em> or <em>center</em> or <em>upper</em> or coordinate value (distance units)
     delta = thickness of spatial bins in dim (distance units)
-  <I>bin/3d</I> args = dim origin delta dim origin delta dim origin delta
-    dim = <I>x</I> or <I>y</I> or <I>z</I>
-    origin = <I>lower</I> or <I>center</I> or <I>upper</I> or coordinate value (distance units)
+  <em>bin/3d</em> args = dim origin delta dim origin delta dim origin delta
+    dim = <em>x</em> or <em>y</em> or <em>z</em>
+    origin = <em>lower</em> or <em>center</em> or <em>upper</em> or coordinate value (distance units)
     delta = thickness of spatial bins in dim (distance units)
-  <I>type</I> args = none
-  <I>molecule</I> args = none
-  <I>compute/fix/variable</I> = c_ID, c_ID[I], f_ID, f_ID[I], v_name with no args
+  <em>type</em> args = none
+  <em>molecule</em> args = none
+  <em>compute/fix/variable</em> = c_ID, c_ID[I], f_ID, f_ID[I], v_name with no args
     c_ID = per-atom vector calculated by a compute with ID
     c_ID[I] = Ith column of per-atom array calculated by a compute with ID
     f_ID = per-atom vector calculated by a fix with ID
     f_ID[I] = Ith column of per-atom array calculated by a fix with ID
-    v_name = per-atom vector calculated by an atom-style variable with name 
-</PRE>
-<LI>zero or more keyword/values pairs may be appended 
-
-<LI>keyword = <I>region</I> or <I>nchunk</I> or <I>static</I> or <I>compress</I> or <I>bound</I> or <I>discard</I> or <I>units</I> 
-
-<PRE>  <I>region</I> value = region-ID
+    v_name = per-atom vector calculated by an atom-style variable with name
+</pre>
+<ul class="simple">
+<li>zero or more keyword/values pairs may be appended</li>
+<li>keyword = <em>region</em> or <em>nchunk</em> or <em>static</em> or <em>compress</em> or <em>bound</em> or <em>discard</em> or <em>units</em></li>
+</ul>
+<pre class="literal-block">
+<em>region</em> value = region-ID
     region-ID = ID of region atoms must be in to be part of a chunk
-  <I>nchunk</I> value = <I>once</I> or <I>every</I>
+  <em>nchunk</em> value = <em>once</em> or <em>every</em>
     once = only compute the number of chunks once
     every = re-compute the number of chunks whenever invoked
-  <I>limit</I> values = 0 or Nc max or Nc exact
+  <em>limit</em> values = 0 or Nc max or Nc exact
     0 = no limit on the number of chunks
-    Nc max = limit number of chunks to be <= Nc
+    Nc max = limit number of chunks to be &lt;= Nc
     Nc exact = set number of chunks to exactly Nc
-  <I>ids</I> value = <I>once</I> or <I>nfreq</I> or <I>every</I>
+  <em>ids</em> value = <em>once</em> or <em>nfreq</em> or <em>every</em>
     once = assign chunk IDs to atoms only once, they persist thereafter
-    nfreq = assign chunk IDs to atoms only once every Nfreq steps (if invoked by <A HREF = "fix_ave_chunk.html">fix ave/chunk</A> which sets Nfreq)
+    nfreq = assign chunk IDs to atoms only once every Nfreq steps (if invoked by <a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a> which sets Nfreq)
     every = assign chunk IDs to atoms whenever invoked
-  <I>compress</I> value = <I>yes</I> or <I>no</I>
+  <em>compress</em> value = <em>yes</em> or <em>no</em>
     yes = compress chunk IDs to eliminate IDs with no atoms
     no = do not compress chunk IDs even if some IDs have no atoms
-  <I>discard</I> value = <I>yes</I> or <I>no</I> or <I>mixed</I>
+  <em>discard</em> value = <em>yes</em> or <em>no</em> or <em>mixed</em>
     yes = discard atoms with out-of-range chunk IDs by assigning a chunk ID = 0
     no = keep atoms with out-of-range chunk IDs by assigning a valid chunk ID
     mixed = keep or discard such atoms according to spatial binning rule
-  <I>bound</I> values = x/y/z lo hi
-    x/y/z = <I>x</I> or <I>y</I> or <I>z</I> to bound sptial bins in this dimension
-    lo = <I>lower</I> or coordinate value (distance units)
-    hi = <I>upper</I> or coordinate value (distance units)
-  <I>units</I> value = <I>box</I> or <I>lattice</I> or <I>reduced</I> 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all chunk/atom type
+  <em>bound</em> values = x/y/z lo hi
+    x/y/z = <em>x</em> or <em>y</em> or <em>z</em> to bound sptial bins in this dimension
+    lo = <em>lower</em> or coordinate value (distance units)
+    hi = <em>upper</em> or coordinate value (distance units)
+  <em>units</em> value = <em>box</em> or <em>lattice</em> or <em>reduced</em>
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all chunk/atom type
 compute 1 all chunk/atom bin/1d z lower 0.02 units reduced
 compute 1 all chunk/atom bin/2d z lower 1.0 y 0.0 2.5
-compute 1 all chunk/atom molecule region sphere nchunk once ids once compress yes 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates an integer chunk ID from 1 to
+compute 1 all chunk/atom molecule region sphere nchunk once ids once compress yes
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates an integer chunk ID from 1 to
 Nchunk for each atom in the group.  Values of chunk IDs are determined
-by the <I>style</I> of chunk, which can be based on atom type or molecule
+by the <em>style</em> of chunk, which can be based on atom type or molecule
 ID or spatial binning or a per-atom property or value calculated by
-another <A HREF = "compute.html">compute</A>, <A HREF = "fix.html">fix</A>, or <A HREF = "variable.html">atom-style
-variable</A>.  Per-atom chunk IDs can be used by other
-computes with "chunk" in their style name, such as <A HREF = "compute_com_chunk.html">compute
-com/chunk</A> or <A HREF = "compute_msd_chunk.html">compute
-msd/chunk</A>.  Or they can be used by the <A HREF = "fix_ave_chunk.html">fix
-ave/chunk</A> command to sum and time average a
+another <a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="fix.html"><em>fix</em></a>, or <a class="reference internal" href="variable.html"><em>atom-style variable</em></a>.  Per-atom chunk IDs can be used by other
+computes with &#8220;chunk&#8221; in their style name, such as <a class="reference internal" href="compute_com_chunk.html"><em>compute com/chunk</em></a> or <a class="reference internal" href="compute_msd_chunk.html"><em>compute msd/chunk</em></a>.  Or they can be used by the <a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a> command to sum and time average a
 variety of per-atom properties over the atoms in each chunk.  Or they
 can simply be accessed by any command that uses per-atom values from a
-compute as input, as discussed in <A HREF = "Section_howto.html#howto_15">Section_howto
-15</A>.
-</P>
-<P>See <A HREF = "Section_howto.html#howto_23">Section_howto 23</A> for an overview of
+compute as input, as discussed in <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a>.</p>
+<p>See <a class="reference internal" href="Section_howto.html#howto-23"><span>Section_howto 23</span></a> for an overview of
 how this compute can be used with a variety of other commands to
 tabulate properties of a simulation.  The howto section gives several
 examples of input script commands that can be used to calculate
-interesting properties.
-</P>
-<P>Conceptually it is important to realize that this compute does two
-simple things.  First, it sets the value of <I>Nchunk</I> = the number of
+interesting properties.</p>
+<p>Conceptually it is important to realize that this compute does two
+simple things.  First, it sets the value of <em>Nchunk</em> = the number of
 chunks, which can be a constant value or change over time.  Second, it
 assigns each atom to a chunk via a chunk ID.  Chunk IDs range from 1
-to <I>Nchunk</I> inclusive; some chunks may have no atoms assigned to them.
+to <em>Nchunk</em> inclusive; some chunks may have no atoms assigned to them.
 Atoms that do not belong to any chunk are assigned a value of 0.  Note
 that the two operations are not always performed together.  For
-example, spatial bins can be setup once (which sets <I>Nchunk</I>), and
+example, spatial bins can be setup once (which sets <em>Nchunk</em>), and
 atoms assigned to those bins many times thereafter (setting their
-chunk IDs).
-</P>
-<P>All other commands in LAMMPS that use chunk IDs assume there are
-<I>Nchunk</I> number of chunks, and that every atom is assigned to one of
-those chunks, or not assigned to any chunk.
-</P>
-<P>There are many options for specifying for how and when <I>Nchunk</I> is
+chunk IDs).</p>
+<p>All other commands in LAMMPS that use chunk IDs assume there are
+<em>Nchunk</em> number of chunks, and that every atom is assigned to one of
+those chunks, or not assigned to any chunk.</p>
+<p>There are many options for specifying for how and when <em>Nchunk</em> is
 calculated, and how and when chunk IDs are assigned to atoms.  The
-details depend on the chunk <I>style</I> and its <I>args</I>, as well as
-optional keyword settings.  They can also depend on whether a <A HREF = "fix_ave_chunk.html">fix
-ave/chunk</A> command is using this compute, since
-that command requires <I>Nchunk</I> to remain static across windows of
-timesteps it specifies, while it accumulates per-chunk averages.
-</P>
-<P>The details are described below.
-</P>
-<HR>
-
-<HR>
-
-<P>The different chunk styles operate as follows.  For each style, how it
-calculates <I>Nchunk</I> and assigns chunk IDs to atoms is explained.  Note
+details depend on the chunk <em>style</em> and its <em>args</em>, as well as
+optional keyword settings.  They can also depend on whether a <a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a> command is using this compute, since
+that command requires <em>Nchunk</em> to remain static across windows of
+timesteps it specifies, while it accumulates per-chunk averages.</p>
+<p>The details are described below.</p>
+<p>The different chunk styles operate as follows.  For each style, how it
+calculates <em>Nchunk</em> and assigns chunk IDs to atoms is explained.  Note
 that using the optional keywords can change both of those actions, as
-described further below where the keywords are discussed.
-</P>
-<HR>
-
-<P>The <I>binning</I> styles perform a spatial binning of atoms, and assign an
-atom the chunk ID corresponding to the bin number it is in.  <I>Nchunk</I>
+described further below where the keywords are discussed.</p>
+<hr class="docutils" />
+<p>The <em>binning</em> styles perform a spatial binning of atoms, and assign an
+atom the chunk ID corresponding to the bin number it is in.  <em>Nchunk</em>
 is set to the number of bins, which can change if the simulation box
-size changes.
-</P>
-<P>The <I>bin/1d</I>, <I>bin/2d</I>, and <I>bin/3d</I> styles define bins as 1d layers
-(slabs), 2d pencils, or 3d boxes.  The <I>dim</I>, <I>origin</I>, and <I>delta</I>
+size changes.</p>
+<p>The <em>bin/1d</em>, <em>bin/2d</em>, and <em>bin/3d</em> styles define bins as 1d layers
+(slabs), 2d pencils, or 3d boxes.  The <em>dim</em>, <em>origin</em>, and <em>delta</em>
 settings are specified 1, 2, or 3 times.  For 2d or 3d bins, there is
 no restriction on specifying dim = x before dim = y or z, or dim = y
-before dim = z.  Bins in a particular <I>dim</I> have a bin size in that
-dimension given by <I>delta</I>.  In each dimension, bins are defined
-relative to a specified <I>origin</I>, which may be the lower/upper edge of
+before dim = z.  Bins in a particular <em>dim</em> have a bin size in that
+dimension given by <em>delta</em>.  In each dimension, bins are defined
+relative to a specified <em>origin</em>, which may be the lower/upper edge of
 the simulation box (in that dimension), or its center point, or a
 specified coordinate value.  Starting at the origin, sufficient bins
 are created in both directions to completely span the simulation box
-or the bounds specified by the optional <I>bounds</I> keyword.
-</P>
-<P>For orthogonal simulation boxes, the bins are layers, pencils, or
+or the bounds specified by the optional <em>bounds</em> keyword.</p>
+<p>For orthogonal simulation boxes, the bins are layers, pencils, or
 boxes aligned with the xyz coordinate axes.  For triclinic
 (non-orthogonal) simulation boxes, the bin faces are parallel to the
-tilted faces of the simulation box.  See <A HREF = "Section_howto.html#howto_12">this
-section</A> of the manual for a discussion of
+tilted faces of the simulation box.  See <a class="reference internal" href="Section_howto.html#howto-12"><span>this section</span></a> of the manual for a discussion of
 the geometry of triclinic boxes in LAMMPS.  As described there, a
 tilted simulation box has edge vectors a,b,c.  In that nomenclature,
-bins in the x dimension have faces with normals in the "b" cross "c"
-direction.  Bins in y have faces normal to the "a" cross "c"
-direction.  And bins in z have faces normal to the "a" cross "b"
+bins in the x dimension have faces with normals in the &#8220;b&#8221; cross &#8220;c&#8221;
+direction.  Bins in y have faces normal to the &#8220;a&#8221; cross &#8220;c&#8221;
+direction.  And bins in z have faces normal to the &#8220;a&#8221; cross &#8220;b&#8221;
 direction.  Note that in order to define the size and position of
-these bins in an unambiguous fashion, the <I>units</I> option must be set
-to <I>reduced</I> when using a triclinic simulation box, as noted below.
-</P>
-<P>The meaning of <I>origin</I> and <I>delta</I> for triclinic boxes is as follows.
+these bins in an unambiguous fashion, the <em>units</em> option must be set
+to <em>reduced</em> when using a triclinic simulation box, as noted below.</p>
+<p>The meaning of <em>origin</em> and <em>delta</em> for triclinic boxes is as follows.
 Consider a triclinic box with bins that are 1d layers or slabs in the
-x dimension.  No matter how the box is tilted, an <I>origin</I> of 0.0
-means start layers at the lower "b" cross "c" plane of the simulation
-box and an <I>origin</I> of 1.0 means to start layers at the upper "b"
-cross "c" face of the box.  A <I>delta</I> value of 0.1 in <I>reduced</I> units
+x dimension.  No matter how the box is tilted, an <em>origin</em> of 0.0
+means start layers at the lower &#8220;b&#8221; cross &#8220;c&#8221; plane of the simulation
+box and an <em>origin</em> of 1.0 means to start layers at the upper &#8220;b&#8221;
+cross &#8220;c&#8221; face of the box.  A <em>delta</em> value of 0.1 in <em>reduced</em> units
 means there will be 10 layers from 0.0 to 1.0, regardless of the
-current size or shape of the simulation box.
-</P>
-<P>The created bins (and hence the chunk IDs) are numbered consecutively
-from 1 to the number of bins = <I>Nchunk</I>.  For 2d and 3d bins, the
+current size or shape of the simulation box.</p>
+<p>The created bins (and hence the chunk IDs) are numbered consecutively
+from 1 to the number of bins = <em>Nchunk</em>.  For 2d and 3d bins, the
 numbering varies most rapidly in the first dimension (which could be
 x, y, or z), next rapidly in the 2nd dimension, and most slowly in the
-3rd dimension.
-</P>
-<P>Each time this compute is invoked, each atom is mapped to a bin based
+3rd dimension.</p>
+<p>Each time this compute is invoked, each atom is mapped to a bin based
 on its current position.  Note that between reneighboring timesteps,
 atoms can move outside the current simulation box.  If the box is
 periodic (in that dimension) the atom is remapping into the periodic
 box for purposes of binning.  If the box in not periodic, the atom may
 have moved outside the bounds of all bins.  If an atom is not inside
-any bin, the <I>discard</I> keyword is used to determine how a chunk ID is
-assigned to the atom.
-</P>
-<HR>
-
-<P>The <I>type</I> style uses the atom type as the chunk ID.  <I>Nchunk</I> is set
+any bin, the <em>discard</em> keyword is used to determine how a chunk ID is
+assigned to the atom.</p>
+<hr class="docutils" />
+<p>The <em>type</em> style uses the atom type as the chunk ID.  <em>Nchunk</em> is set
 to the number of atom types defined for the simulation, e.g. via the
-<A HREF = "create_box.html">create_box</A> or <A HREF = "read_data.html">read_data</A> commands.
-</P>
-<HR>
-
-<P>The <I>molecule</I> style uses the molecule ID of each atom as its chunk
-ID.  <I>Nchunk</I> is set to the largest chunk ID.  Note that this excludes
+<a class="reference internal" href="create_box.html"><em>create_box</em></a> or <a class="reference internal" href="read_data.html"><em>read_data</em></a> commands.</p>
+<hr class="docutils" />
+<p>The <em>molecule</em> style uses the molecule ID of each atom as its chunk
+ID.  <em>Nchunk</em> is set to the largest chunk ID.  Note that this excludes
 molecule IDs for atoms which are not in the specified group or
-optional region.
-</P>
-<P>There is no requirement that all atoms in a particular molecule are
+optional region.</p>
+<p>There is no requirement that all atoms in a particular molecule are
 assigned the same chunk ID (zero or non-zero), though you probably
 want that to be the case, if you wish to compute a per-molecule
 property.  LAMMPS will issue a warning if that is not the case, but
-only the first time that <I>Nchunk</I> is calculated.
-</P>
-<P>Note that atoms with a molecule ID = 0, which may be non-molecular
+only the first time that <em>Nchunk</em> is calculated.</p>
+<p>Note that atoms with a molecule ID = 0, which may be non-molecular
 solvent atoms, have an out-of-range chunk ID.  These atoms are
-discarded (not assigned to any chunk) or assigned to <I>Nchunk</I>,
-depending on the value of the <I>discard</I> keyword.
-</P>
-<HR>
-
-<P>The <I>compute/fix/variable</I> styles set the chunk ID of each atom based
+discarded (not assigned to any chunk) or assigned to <em>Nchunk</em>,
+depending on the value of the <em>discard</em> keyword.</p>
+<hr class="docutils" />
+<p>The <em>compute/fix/variable</em> styles set the chunk ID of each atom based
 on a quantity calculated and stored by a compute, fix, or variable.
 In each case, it must be a per-atom quantity.  In each case the
 referenced floating point values are converted to an integer chunk ID
 as follows.  The floating point value is truncated (rounded down) to
-an integer value.  If the integer value is <= 0, then a chunk ID of 0
-is assigned to the atom.  If the integer value is > 0, it becomes the
-chunk ID to the atom.  <I>Nchunk</I> is set to the largest chunk ID.  Note
+an integer value.  If the integer value is &lt;= 0, then a chunk ID of 0
+is assigned to the atom.  If the integer value is &gt; 0, it becomes the
+chunk ID to the atom.  <em>Nchunk</em> is set to the largest chunk ID.  Note
 that this excludes atoms which are not in the specified group or
-optional region.
-</P>
-<P>If the style begins with "c_", a compute ID must follow which has been
+optional region.</p>
+<p>If the style begins with &#8220;<a href="#id1"><span class="problematic" id="id2">c_</span></a>&#8221;, a compute ID must follow which has been
 previously defined in the input script.  If no bracketed integer is
 appended, the per-atom vector calculated by the compute is used.  If a
 bracketed integer is appended, the Ith column of the per-atom array
 calculated by the compute is used.  Users can also write code for
-their own compute styles and <A HREF = "Section_modify.html">add them to LAMMPS</A>.
-</P>
-<P>If the style begins with "f_", a fix ID must follow which has been
+their own compute styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
+<p>If the style begins with &#8220;<a href="#id3"><span class="problematic" id="id4">f_</span></a>&#8221;, a fix ID must follow which has been
 previously defined in the input script.  If no bracketed integer is
 appended, the per-atom vector calculated by the fix is used.  If a
 bracketed integer is appended, the Ith column of the per-atom array
 calculated by the fix is used.  Note that some fixes only produce
 their values on certain timesteps, which must be compatible with the
 timestep on which this compute accesses the fix, else an error
-results.  Users can also write code for their own fix styles and <A HREF = "Section_modify.html">add
-them to LAMMPS</A>.
-</P>
-<P>If a value begins with "v_", a variable name for an <I>atom</I> or
-<I>atomfile</I> style <A HREF = "variable.html">variable</A> must follow which has been
-previously defined in the input script.  Variables of style <I>atom</I> can
+results.  Users can also write code for their own fix styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
+<p>If a value begins with &#8220;<a href="#id5"><span class="problematic" id="id6">v_</span></a>&#8221;, a variable name for an <em>atom</em> or
+<em>atomfile</em> style <a class="reference internal" href="variable.html"><em>variable</em></a> must follow which has been
+previously defined in the input script.  Variables of style <em>atom</em> can
 reference thermodynamic keywords and various per-atom attributes, or
 invoke other computes, fixes, or variables when they are evaluated, so
 this is a very general means of generating per-atom quantities to
-treat as a chunk ID.
-</P>
-<HR>
-
-<HR>
-
-<P>Normally, <I>Nchunk</I> = the number of chunks, is re-calculated every time
+treat as a chunk ID.</p>
+<p>Normally, <em>Nchunk</em> = the number of chunks, is re-calculated every time
 this fix is invoked, though the value may or may not change.  As
-explained below, the <I>nchunk</I> keyword can be set to <I>once</I> which means
-<I>Nchunk</I> will never change.
-</P>
-<P>If a <A HREF = "fix_ave_chunk.html">fix ave/chunk</A> command uses this compute, it
-can also turn off the re-calculation of <I>Nchunk</I> for one or more
+explained below, the <em>nchunk</em> keyword can be set to <em>once</em> which means
+<em>Nchunk</em> will never change.</p>
+<p>If a <a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a> command uses this compute, it
+can also turn off the re-calculation of <em>Nchunk</em> for one or more
 windows of timesteps.  The extent of the windows, during which Nchunk
-is held constant, are determined by the <I>Nevery</I>, <I>Nrepeat</I>, <I>Nfreq</I>
-values and the <I>ave</I> keyword setting that are used by the <A HREF = "fix_ave_chunk.html">fix
-ave/chunk</A> command.
-</P>
-<P>Specifically, if <I>ave</I> = <I>one</I>, then for each span of <I>Nfreq</I>
-timesteps, <I>Nchunk</I> is held constant between the first timestep when
+is held constant, are determined by the <em>Nevery</em>, <em>Nrepeat</em>, <em>Nfreq</em>
+values and the <em>ave</em> keyword setting that are used by the <a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a> command.</p>
+<p>Specifically, if <em>ave</em> = <em>one</em>, then for each span of <em>Nfreq</em>
+timesteps, <em>Nchunk</em> is held constant between the first timestep when
 averaging is done (within the Nfreq-length window), and the last
-timestep when averaging is done (multiple of Nfreq).  If <I>ave</I> =
-<I>running</I> or <I>window</I>, then <I>Nchunk</I> is held constant forever,
-starting on the first timestep when the <A HREF = "fix_ave_chunk.html">fix
-ave/chunk</A> command invokes this compute.
-</P>
-<P>Note that multiple <A HREF = "fix_ave_chunk.html">fix ave/chunk</A> commands can use
+timestep when averaging is done (multiple of Nfreq).  If <em>ave</em> =
+<em>running</em> or <em>window</em>, then <em>Nchunk</em> is held constant forever,
+starting on the first timestep when the <a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a> command invokes this compute.</p>
+<p>Note that multiple <a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a> commands can use
 the same compute chunk/atom compute.  However, the time windows they
-induce for holding <I>Nchunk</I> constant must be identical, else an error
-will be generated.
-</P>
-<HR>
-
-<HR>
-
-<P>The various optional keywords operate as follows.  Note that some of
+induce for holding <em>Nchunk</em> constant must be identical, else an error
+will be generated.</p>
+<p>The various optional keywords operate as follows.  Note that some of
 them function differently or are ignored by different chunk styles.
 Some of them also have different default values, depending on
-the chunk style, as listed below.
-</P>
-<P>The <I>region</I> keyword applies to all chunk styles.  If used, an atom
+the chunk style, as listed below.</p>
+<p>The <em>region</em> keyword applies to all chunk styles.  If used, an atom
 must be in both the specified group and the specified geometric
-<A HREF = "region.html">region</A> to be assigned to a chunk.
-</P>
-<HR>
-
-<P>The <I>nchunk</I> keyword applies to all chunk styles.  It specifies how
-often <I>Nchunk</I> is recalculated, which in turn can affect the chunk IDs
-assigned to individual atoms.
-</P>
-<P>If <I>nchunk</I> is set to <I>once</I>, then <I>Nchunk</I> is only calculated once,
-the first time this compute is invoked.  If <I>nchunk</I> is set to
-<I>every</I>, then <I>Nchunk</I> is re-calculated every time the compute is
+<a class="reference internal" href="region.html"><em>region</em></a> to be assigned to a chunk.</p>
+<hr class="docutils" />
+<p>The <em>nchunk</em> keyword applies to all chunk styles.  It specifies how
+often <em>Nchunk</em> is recalculated, which in turn can affect the chunk IDs
+assigned to individual atoms.</p>
+<p>If <em>nchunk</em> is set to <em>once</em>, then <em>Nchunk</em> is only calculated once,
+the first time this compute is invoked.  If <em>nchunk</em> is set to
+<em>every</em>, then <em>Nchunk</em> is re-calculated every time the compute is
 invoked.  Note that, as described above, the use of this compute
-by the <A HREF = "fix_ave_chunk.html">fix ave/chunk</A> command can override
-the <I>every</I> setting.
-</P>
-<P>The default values for <I>nchunk</I> are listed below and depend on the
+by the <a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a> command can override
+the <em>every</em> setting.</p>
+<p>The default values for <em>nchunk</em> are listed below and depend on the
 chunk style and other system and keyword settings.  They attempt to
 represent typical use cases for the various chunk styles.  The
-<I>nchunk</I> value can always be set explicitly if desired.
-</P>
-<HR>
-
-<P>The <I>limit</I> keyword can be used to limit the calculated value of
-<I>Nchunk</I> = the number of chunks.  The limit is applied each time
-<I>Nchunk</I> is calculated, which also limits the chunk IDs assigned to
-any atom.  The <I>limit</I> keyword is used by all chunk styles except the
-<I>binning</I> styles, which ignore it.  This is because the number of bins
-can be tailored using the <I>bound</I> keyword (described below) which
-effectively limits the size of <I>Nchunk</I>.
-</P>
-<P>If <I>limit</I> is set to <I>Nc</I> = 0, then no limit is imposed on <I>Nchunk</I>,
-though the <I>compress</I> keyword can still be used to reduce <I>Nchunk</I>, as
-described below.
-</P>
-<P>If <I>Nc</I> > 0, then the effect of the <I>limit</I> keyword depends on whether
-the <I>compress</I> keyword is also used with a setting of <I>yes</I>, and
-whether the <I>compress</I> keyword is specified before the <I>limit</I> keyword
-or after.
-</P>
-<P>In all cases, <I>Nchunk</I> is first calculated in the usual way for each
-chunk style, as described above.
-</P>
-<P>First, here is what occurs if <I>compress yes</I> is not set.  If <I>limit</I>
-is set to <I>Nc max</I>, then <I>Nchunk</I> is reset to the smaller of <I>Nchunk</I>
-and <I>Nc</I>.  If <I>limit</I> is set to <I>Nc exact</I>, then <I>Nchunk</I> is reset to
-<I>Nc</I>, whether the original <I>Nchunk</I> was larger or smaller than <I>Nc</I>.
-If <I>Nchunk</I> shrank due to the <I>limit</I> setting, then atom chunk IDs >
-<I>Nchunk</I> will be reset to 0 or <I>Nchunk</I>, depending on the setting of
-the <I>discard</I> keyword.  If <I>Nchunk</I> grew, there will simply be some
-chunks with no atoms assigned to them.
-</P>
-<P>If <I>compress yes</I> is set, and the <I>compress</I> keyword comes before the
-<I>limit</I> keyword, the compression operation is performed first, as
-described below, which resets <I>Nchunk</I>.  The <I>limit</I> keyword is then
-applied to the new <I>Nchunk</I> value, exactly as described in the
+<em>nchunk</em> value can always be set explicitly if desired.</p>
+<hr class="docutils" />
+<p>The <em>limit</em> keyword can be used to limit the calculated value of
+<em>Nchunk</em> = the number of chunks.  The limit is applied each time
+<em>Nchunk</em> is calculated, which also limits the chunk IDs assigned to
+any atom.  The <em>limit</em> keyword is used by all chunk styles except the
+<em>binning</em> styles, which ignore it.  This is because the number of bins
+can be tailored using the <em>bound</em> keyword (described below) which
+effectively limits the size of <em>Nchunk</em>.</p>
+<p>If <em>limit</em> is set to <em>Nc</em> = 0, then no limit is imposed on <em>Nchunk</em>,
+though the <em>compress</em> keyword can still be used to reduce <em>Nchunk</em>, as
+described below.</p>
+<p>If <em>Nc</em> &gt; 0, then the effect of the <em>limit</em> keyword depends on whether
+the <em>compress</em> keyword is also used with a setting of <em>yes</em>, and
+whether the <em>compress</em> keyword is specified before the <em>limit</em> keyword
+or after.</p>
+<p>In all cases, <em>Nchunk</em> is first calculated in the usual way for each
+chunk style, as described above.</p>
+<p>First, here is what occurs if <em>compress yes</em> is not set.  If <em>limit</em>
+is set to <em>Nc max</em>, then <em>Nchunk</em> is reset to the smaller of <em>Nchunk</em>
+and <em>Nc</em>.  If <em>limit</em> is set to <em>Nc exact</em>, then <em>Nchunk</em> is reset to
+<em>Nc</em>, whether the original <em>Nchunk</em> was larger or smaller than <em>Nc</em>.
+If <em>Nchunk</em> shrank due to the <em>limit</em> setting, then atom chunk IDs &gt;
+<em>Nchunk</em> will be reset to 0 or <em>Nchunk</em>, depending on the setting of
+the <em>discard</em> keyword.  If <em>Nchunk</em> grew, there will simply be some
+chunks with no atoms assigned to them.</p>
+<p>If <em>compress yes</em> is set, and the <em>compress</em> keyword comes before the
+<em>limit</em> keyword, the compression operation is performed first, as
+described below, which resets <em>Nchunk</em>.  The <em>limit</em> keyword is then
+applied to the new <em>Nchunk</em> value, exactly as described in the
 preceeding paragraph.  Note that in this case, all atoms will end up
-with chunk IDs <= <I>Nc</I>, but their original values (e.g. molecule ID or
-compute/fix/variable value) may have been > <I>Nc</I>, because of the
-compression operation.
-</P>
-<P>If <I>compress yes</I> is set, and the <I>compress</I> keyword comes after the
-<I>limit</I> keyword, then the <I>limit</I> value of <I>Nc</I> is applied first to
-the uncompressed value of <I>Nchunk</I>, but only if <I>Nc</I> < <I>Nchunk</I>
-(whether <I>Nc max</I> or <I>Nc exact</I> is used).  This effectively means all
-atoms with chunk IDs > <I>Nc</I> have their chunk IDs reset to 0 or <I>Nc</I>,
-depending on the setting of the <I>discard</I> keyword.  The compression
-operation is then performed, which may shrink <I>Nchunk</I> further.  If
-the new <I>Nchunk</I> < <I>Nc</I> and <I>limit</I> = <I>Nc exact</I> is specified, then
-<I>Nchunk</I> is reset to <I>Nc</I>, which results in extra chunks with no atoms
+with chunk IDs &lt;= <em>Nc</em>, but their original values (e.g. molecule ID or
+compute/fix/variable value) may have been &gt; <em>Nc</em>, because of the
+compression operation.</p>
+<p>If <em>compress yes</em> is set, and the <em>compress</em> keyword comes after the
+<em>limit</em> keyword, then the <em>limit</em> value of <em>Nc</em> is applied first to
+the uncompressed value of <em>Nchunk</em>, but only if <em>Nc</em> &lt; <em>Nchunk</em>
+(whether <em>Nc max</em> or <em>Nc exact</em> is used).  This effectively means all
+atoms with chunk IDs &gt; <em>Nc</em> have their chunk IDs reset to 0 or <em>Nc</em>,
+depending on the setting of the <em>discard</em> keyword.  The compression
+operation is then performed, which may shrink <em>Nchunk</em> further.  If
+the new <em>Nchunk</em> &lt; <em>Nc</em> and <em>limit</em> = <em>Nc exact</em> is specified, then
+<em>Nchunk</em> is reset to <em>Nc</em>, which results in extra chunks with no atoms
 assigned to them.  Note that in this case, all atoms will end up with
-chunk IDs <= <I>Nc</I>, and their original values (e.g. molecule ID or
-compute/fix/variable value) will also have been <= <I>Nc</I>.
-</P>
-<HR>
-
-<P>The <I>ids</I> keyword applies to all chunk styles.  If the setting is
-<I>once</I> then the chunk IDs assigned to atoms the first time this
-compute is invoked will be permanent, and never be re-computed.
-</P>
-<P>If the setting is <I>nfreq</I> and if a <A HREF = "fix_ave_chunk.html">fix ave/chunk</A>
-command is using this compute, then in each of the <I>Nchunk</I> = constant
-time windows (discussed above), the chunk ID's assigned to atoms on
+chunk IDs &lt;= <em>Nc</em>, and their original values (e.g. molecule ID or
+compute/fix/variable value) will also have been &lt;= <em>Nc</em>.</p>
+<hr class="docutils" />
+<p>The <em>ids</em> keyword applies to all chunk styles.  If the setting is
+<em>once</em> then the chunk IDs assigned to atoms the first time this
+compute is invoked will be permanent, and never be re-computed.</p>
+<p>If the setting is <em>nfreq</em> and if a <a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a>
+command is using this compute, then in each of the <em>Nchunk</em> = constant
+time windows (discussed above), the chunk ID&#8217;s assigned to atoms on
 the first step of the time window will persist until the end of the
-time window.
-</P>
-<P>If the setting is <I>every</I>, which is the default, then chunk IDs are
-re-calculated on any timestep this compute is invoked.
-</P>
-<P>IMPORTANT NOTE: If you want the persistent chunk-IDs calculated by
-this compute to be continuous when running from a <A HREF = "read_restart.html">restart
-file</A>, then you should use the same ID for this
+time window.</p>
+<p>If the setting is <em>every</em>, which is the default, then chunk IDs are
+re-calculated on any timestep this compute is invoked.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you want the persistent chunk-IDs calculated by
+this compute to be continuous when running from a <a class="reference internal" href="read_restart.html"><em>restart file</em></a>, then you should use the same ID for this
 compute, as in the original run.  This is so that the fix this compute
 creates to store per-atom quantities will also have the same ID, and
-thus be initialized correctly with chunk IDs from the restart file.
-</P>
-<HR>
-
-<P>The <I>compress</I> keyword applies to all chunk styles and affects how
-<I>Nchunk</I> is calculated, which in turn affects the chunk IDs assigned
-to each atom.  It is useful for converting a "sparse" set of chunk IDs
-(with many IDs that have no atoms assigned to them), into a "dense"
-set of IDs, where every chunk has one or more atoms assigned to it.
-</P>
-<P>Two possible use cases are as follows.  If a large simulation box is
-mostly empty space, then the <I>binning</I> style may produce many bins
-with no atoms.  If <I>compress</I> is set to <I>yes</I>, only bins with atoms
-will be contribute to <I>Nchunk</I>.  Likewise, the <I>molecule</I> or
-<I>compute/fix/variable</I> styles may produce large <I>Nchunk</I> values.  For
-example, the <A HREF = "compute_cluster_atom.html">compute cluster/atom</A> command
+thus be initialized correctly with chunk IDs from the restart file.</p>
+</div>
+<hr class="docutils" />
+<p>The <em>compress</em> keyword applies to all chunk styles and affects how
+<em>Nchunk</em> is calculated, which in turn affects the chunk IDs assigned
+to each atom.  It is useful for converting a &#8220;sparse&#8221; set of chunk IDs
+(with many IDs that have no atoms assigned to them), into a &#8220;dense&#8221;
+set of IDs, where every chunk has one or more atoms assigned to it.</p>
+<p>Two possible use cases are as follows.  If a large simulation box is
+mostly empty space, then the <em>binning</em> style may produce many bins
+with no atoms.  If <em>compress</em> is set to <em>yes</em>, only bins with atoms
+will be contribute to <em>Nchunk</em>.  Likewise, the <em>molecule</em> or
+<em>compute/fix/variable</em> styles may produce large <em>Nchunk</em> values.  For
+example, the <a class="reference internal" href="compute_cluster_atom.html"><em>compute cluster/atom</em></a> command
 assigns every atom an atom ID for one of the atoms it is clustered
 with.  For a million-atom system with 5 clusters, there would only be
 5 unique chunk IDs, but the largest chunk ID might be 1 million,
-resulting in <I>Nchunk</I> = 1 million.  If <I>compress</I> is set to <I>yes</I>,
-<I>Nchunk</I> will be reset to 5.
-</P>
-<P>If <I>compress</I> is set to <I>no</I>, which is the default, no compression is
-done.  If it is set to <I>yes</I>, all chunk IDs with no atoms are removed
+resulting in <em>Nchunk</em> = 1 million.  If <em>compress</em> is set to <em>yes</em>,
+<em>Nchunk</em> will be reset to 5.</p>
+<p>If <em>compress</em> is set to <em>no</em>, which is the default, no compression is
+done.  If it is set to <em>yes</em>, all chunk IDs with no atoms are removed
 from the list of chunk IDs, and the list is sorted.  The remaining
-chunk IDs are renumbered from 1 to <I>Nchunk</I> where <I>Nchunk</I> is the new
+chunk IDs are renumbered from 1 to <em>Nchunk</em> where <em>Nchunk</em> is the new
 length of the list.  The chunk IDs assigned to each atom reflect
-the new renumbering from 1 to <I>Nchunk</I>.
-</P>
-<P>The original chunk IDs (before renumbering) can be accessed by the
-<A HREF = "compute_property_chunk.html">compute property/chunk</A> command and its
-<I>id</I> keyword, or by the <A HREF = "fix_ave_chunk.html">fix ave/chunk</A> command
+the new renumbering from 1 to <em>Nchunk</em>.</p>
+<p>The original chunk IDs (before renumbering) can be accessed by the
+<a class="reference internal" href="compute_property_chunk.html"><em>compute property/chunk</em></a> command and its
+<em>id</em> keyword, or by the <a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a> command
 which outputs the original IDs as one of the columns in its global
-output array.  For example, using the "compute cluster/atom" command
+output array.  For example, using the &#8220;compute cluster/atom&#8221; command
 discussed above, the original 5 unique chunk IDs might be atom IDs
 (27,4982,58374,857838,1000000).  After compresion, these will be
 renumbered to (1,2,3,4,5).  The original values (27,...,1000000) can
-be output to a file by the <A HREF = "fix_ave_chunk.html">fix ave/chunk</A> command,
-or by using the <A HREF = "fix_ave_time.html">fix ave/time</A> command in
-conjunction with the <A HREF = "compute_property_chunk.html">compute
-property/chunk</A> command.
-</P>
-<P>IMPORTANT NOTE: The compression operation requires global
+be output to a file by the <a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a> command,
+or by using the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command in
+conjunction with the <a class="reference internal" href="compute_property_chunk.html"><em>compute property/chunk</em></a> command.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The compression operation requires global
 communication across all processors to share their chunk ID values.
 It can require large memory on every processor to store them, even
 after they are compressed, if there are are a large number of unique
@@ -439,130 +486,179 @@ chunk IDs with atoms assigned to them.  It uses a STL map to find
 unique chunk IDs and store them in sorted order.  Each time an atom is
 assigned a compressed chunk ID, it must access the STL map.  All of
 this means that compression can be expensive, both in memory and CPU
-time.  The use of the <I>limit</I> keyword in conjunction with the
-<I>compress</I> keyword can affect these costs, depending on which keyword
-is used first.  So use this option with care.
-</P>
-<HR>
-
-<P>The <I>discard</I> keyword applies to all chunk styles.  It affects what
+time.  The use of the <em>limit</em> keyword in conjunction with the
+<em>compress</em> keyword can affect these costs, depending on which keyword
+is used first.  So use this option with care.</p>
+</div>
+<hr class="docutils" />
+<p>The <em>discard</em> keyword applies to all chunk styles.  It affects what
 chunk IDs are assigned to atoms that do not match one of the valid
-chunk IDs from 1 to <I>Nchunk</I>.  Note that it does not apply to atoms
+chunk IDs from 1 to <em>Nchunk</em>.  Note that it does not apply to atoms
 that are not in the specified group or optionally specified region.
-Those atoms are always assigned a chunk ID = 0.
-</P>
-<P>If the calculated chunk ID for an atom is not within the range 1 to
-<I>Nchunk</I> then it is a "discard" atom.  Note that <I>Nchunk</I> may have
-been shrunk by the <I>limit</I> keyword.  Or the <I>compress</I> keyword may
+Those atoms are always assigned a chunk ID = 0.</p>
+<p>If the calculated chunk ID for an atom is not within the range 1 to
+<em>Nchunk</em> then it is a &#8220;discard&#8221; atom.  Note that <em>Nchunk</em> may have
+been shrunk by the <em>limit</em> keyword.  Or the <em>compress</em> keyword may
 have eliminated chunk IDs that were valid before the compression took
 place, and are now not in the compressed list.  Also note that for the
-<I>molecule</I> chunk style, if new molecules are added to the system,
-their chunk IDs may exceed a previously calculated <I>Nchunk</I>.
+<em>molecule</em> chunk style, if new molecules are added to the system,
+their chunk IDs may exceed a previously calculated <em>Nchunk</em>.
 Likewise, evaluation of a compute/fix/variable on a later timestep may
 return chunk IDs that are invalid for the previously calculated
-<I>Nchunk</I>.
-</P>
-<P>All the chunk styles except the <I>binning</I> styles, must use <I>discard</I>
-set to either <I>yes</I> or <I>no</I>.  If <I>discard</I> is set to <I>yes</I>, which is
-the default, then every "discard" atom has its chunk ID set to 0.  If
-<I>discard</I> is set to <I>no</I>, every "discard" atom has its chunk ID set to
-<I>Nchunk</I>.  I.e. it becomes part of the last chunk.
-</P>
-<P>The <I>binning</I> styles use the <I>discard</I> keyword to decide whether to
+<em>Nchunk</em>.</p>
+<p>All the chunk styles except the <em>binning</em> styles, must use <em>discard</em>
+set to either <em>yes</em> or <em>no</em>.  If <em>discard</em> is set to <em>yes</em>, which is
+the default, then every &#8220;discard&#8221; atom has its chunk ID set to 0.  If
+<em>discard</em> is set to <em>no</em>, every &#8220;discard&#8221; atom has its chunk ID set to
+<em>Nchunk</em>.  I.e. it becomes part of the last chunk.</p>
+<p>The <em>binning</em> styles use the <em>discard</em> keyword to decide whether to
 discard atoms outside the spatial domain covered by bins, or to assign
-them to the bin they are nearest to.  Details are as follows.
-</P>
-<P>If <I>discard</I> is set to <I>yes</I>, an out-of-domain atom will have its
-chunk ID set to 0.  If <I>discard</I> is set to <I>no</I>, the atom will have
+them to the bin they are nearest to.  Details are as follows.</p>
+<p>If <em>discard</em> is set to <em>yes</em>, an out-of-domain atom will have its
+chunk ID set to 0.  If <em>discard</em> is set to <em>no</em>, the atom will have
 its chunk ID set to the first or last bin in that dimension.  If
-(discard</I> is set to <I>mixed</I>, which is the default, it will only have
+(discard* is set to <em>mixed</em>, which is the default, it will only have
 its chunk ID set to the first or last bin if bins extend to the
 simulation box boundary in that dimension.  This is the case if the
-<I>bound</I> keyword settings are <I>lower</I> and <I>upper</I>, which is the
-default.  If the <I>bound</I> keyword settings are numeric values, then the
+<em>bound</em> keyword settings are <em>lower</em> and <em>upper</em>, which is the
+default.  If the <em>bound</em> keyword settings are numeric values, then the
 atom will have its chunk ID set to 0 if it is outside the bounds of
 any bin.  Note that in this case, it is possible that the first or
-last bin extends beyond the numeric <I>bounds</I> settings, depending on
-the specified <I>origin</I>.  If this is the case, the chunk ID of the atom
+last bin extends beyond the numeric <em>bounds</em> settings, depending on
+the specified <em>origin</em>.  If this is the case, the chunk ID of the atom
 is only set to 0 if it is outside the first or last bin, not if it is
-simply outside the numeric <I>bounds</I> setting.
-</P>
-<HR>
-
-<P>The <I>bound</I> keyword only applies to the <I>binning</I> styles; otherwise it
+simply outside the numeric <em>bounds</em> setting.</p>
+<hr class="docutils" />
+<p>The <em>bound</em> keyword only applies to the <em>binning</em> styles; otherwise it
 is ignored.  It can be used one or more times to limit the extent of
 bin coverage in a specified dimension, i.e. to only bin a portion of
-the box.  If the <I>lo</I> setting is <I>lower</I> or the <I>hi</I> setting is
-<I>upper</I>, the bin extent in that direction extends to the box boundary.
-If a numeric value is used for <I>lo</I> and/or <I>hi</I>, then the bin extent
-in the <I>lo</I> or <I>hi</I> direction extends only to that value, which is
+the box.  If the <em>lo</em> setting is <em>lower</em> or the <em>hi</em> setting is
+<em>upper</em>, the bin extent in that direction extends to the box boundary.
+If a numeric value is used for <em>lo</em> and/or <em>hi</em>, then the bin extent
+in the <em>lo</em> or <em>hi</em> direction extends only to that value, which is
 assumed to be inside (or at least near) the simulation box boundaries,
-though LAMMPS does not check for this.  Note that using the <I>bound</I>
+though LAMMPS does not check for this.  Note that using the <em>bound</em>
 keyword typically reduces the total number of bins and thus the number
-of chunks <I>Nchunk</I>.
-</P>
-<P>The <I>units</I> keyword only applies to the <I>binning</I> styles; otherwise it
+of chunks <em>Nchunk</em>.</p>
+<p>The <em>units</em> keyword only applies to the <em>binning</em> styles; otherwise it
 is ignored.  It determines the meaning of the distance units used for
-the bin sizes <I>delta</I> and for <I>origin</I> and <I>bounds</I> values if they are
+the bin sizes <em>delta</em> and for <em>origin</em> and <em>bounds</em> values if they are
 coordinate values.  For orthogonal simulation boxes, any of the 3
 options may be used.  For non-orthogonal (triclinic) simulation boxes,
-only the <I>reduced</I> option may be used.
-</P>
-<P>A <I>box</I> value selects standard distance units as defined by the
-<A HREF = "units.html">units</A> command, e.g. Angstroms for units = real or metal.
-A <I>lattice</I> value means the distance units are in lattice spacings.
-The <A HREF = "lattice.html">lattice</A> command must have been previously used to
-define the lattice spacing.  A <I>reduced</I> value means normalized
+only the <em>reduced</em> option may be used.</p>
+<p>A <em>box</em> value selects standard distance units as defined by the
+<a class="reference internal" href="units.html"><em>units</em></a> command, e.g. Angstroms for units = real or metal.
+A <em>lattice</em> value means the distance units are in lattice spacings.
+The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have been previously used to
+define the lattice spacing.  A <em>reduced</em> value means normalized
 unitless values between 0 and 1, which represent the lower and upper
-faces of the simulation box respectively.  Thus an <I>origin</I> value of
-0.5 means the center of the box in any dimension.  A <I>delta</I> value of
-0.1 means 10 bins span the box in that dimension.
-</P>
-<HR>
-
-<HR>
-
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a per-atom vector, which can be accessed by
+faces of the simulation box respectively.  Thus an <em>origin</em> value of
+0.5 means the center of the box in any dimension.  A <em>delta</em> value of
+0.1 means 10 bins span the box in that dimension.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a per-atom vector, which can be accessed by
 any command that uses per-atom values from a compute as input.  See
-<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
-LAMMPS output options.
-</P>
-<P>The per-atom vector values are unitless chunk IDs, ranging from 1 to
-<I>Nchunk</I> (inclusive) for atoms assigned to chunks, and 0 for atoms not
-belonging to a chunk.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>Even if the <I>nchunk</I> keyword is set to <I>once</I>, the chunk IDs assigned
+<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
+LAMMPS output options.</p>
+<p>The per-atom vector values are unitless chunk IDs, ranging from 1 to
+<em>Nchunk</em> (inclusive) for atoms assigned to chunks, and 0 for atoms not
+belonging to a chunk.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>Even if the <em>nchunk</em> keyword is set to <em>once</em>, the chunk IDs assigned
 to each atom are not stored in a restart files.  This means you cannot
 expect those assignments to persist in a restarted simulation.
 Instead you must re-specify this command and assign atoms to chunks when
-the restarted simulation begins.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_ave_chunk.html">fix ave/chunk</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are as follows:
-</P>
-<UL><LI>region = none
-<LI>nchunk = every if compress is yes, overriding other defaults listed here
-<LI>nchunk = once for type style
-<LI>nchunk = once for mol style if region is none
-<LI>nchunk = every for mol style if region is set
-<LI>nchunk = once for binning style if the simulation box size is static or units = reduced
-<LI>nchunk = every for binning style if the simulation box size is dynamic and units is lattice or box
-<LI>nchunk = every for compute/fix/variable style
-<LI>limit = 0
-<LI>ids = every
-<LI>compress = no
-<LI>discard = yes for all styles except binning
-<LI>discard = mixed for binning styles
-<LI>bound = lower and upper in all dimensions
-<LI>units = lattice 
-</UL>
-</HTML>
+the restarted simulation begins.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are as follows:</p>
+<ul class="simple">
+<li>region = none</li>
+<li>nchunk = every if compress is yes, overriding other defaults listed here</li>
+<li>nchunk = once for type style</li>
+<li>nchunk = once for mol style if region is none</li>
+<li>nchunk = every for mol style if region is set</li>
+<li>nchunk = once for binning style if the simulation box size is static or units = reduced</li>
+<li>nchunk = every for binning style if the simulation box size is dynamic and units is lattice or box</li>
+<li>nchunk = every for compute/fix/variable style</li>
+<li>limit = 0</li>
+<li>ids = every</li>
+<li>compress = no</li>
+<li>discard = yes for all styles except binning</li>
+<li>discard = mixed for binning styles</li>
+<li>bound = lower and upper in all dimensions</li>
+<li>units = lattice</li>
+</ul>
+</div>
+</div>
+
+
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\ No newline at end of file
diff --git a/doc/compute_cluster_atom.html b/doc/compute_cluster_atom.html
index f972d2fae0..7293746023 100644
--- a/doc/compute_cluster_atom.html
+++ b/doc/compute_cluster_atom.html
@@ -1,62 +1,242 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute cluster/atom command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID cluster/atom cutoff 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>cluster/atom = style name of this compute command
-<LI>cutoff = distance within which to label atoms as part of same cluster (distance units) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all cluster/atom 1.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that assigns each atom a cluster ID.
-</P>
-<P>A cluster is defined as a set of atoms, each of which is within the
+      
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+      
+    <li>compute cluster/atom command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-cluster-atom-command">
+<span id="index-0"></span><h1>compute cluster/atom command<a class="headerlink" href="#compute-cluster-atom-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID cluster/atom cutoff
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>cluster/atom = style name of this compute command</li>
+<li>cutoff = distance within which to label atoms as part of same cluster (distance units)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all cluster/atom 1.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that assigns each atom a cluster ID.</p>
+<p>A cluster is defined as a set of atoms, each of which is within the
 cutoff distance from one or more other atoms in the cluster.  If an
 atom has no neighbors within the cutoff distance, then it is a 1-atom
 cluster.  The ID of every atom in the cluster will be the smallest
-atom ID of any atom in the cluster.
-</P>
-<P>Only atoms in the compute group are clustered and assigned cluster
-IDs.  Atoms not in the compute group are assigned a cluster ID = 0.
-</P>
-<P>The neighbor list needed to compute this quantity is constructed each
+atom ID of any atom in the cluster.</p>
+<p>Only atoms in the compute group are clustered and assigned cluster
+IDs.  Atoms not in the compute group are assigned a cluster ID = 0.</p>
+<p>The neighbor list needed to compute this quantity is constructed each
 time the calculation is performed (i.e. each time a snapshot of atoms
 is dumped).  Thus it can be inefficient to compute/dump this quantity
 too frequently or to have multiple compute/dump commands, each of a
-<I>clsuter/atom</I> style.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a per-atom vector, which can be accessed by
+<em>clsuter/atom</em> style.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a per-atom vector, which can be accessed by
 any command that uses per-atom values from a compute as input.  See
-<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
-LAMMPS output options.
-</P>
-<P>The per-atom vector values will be an ID > 0, as explained above.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_coord_atom.html">compute coord/atom</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
+LAMMPS output options.</p>
+<p>The per-atom vector values will be an ID &gt; 0, as explained above.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_coord_atom.html"><em>compute coord/atom</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
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+          </div>
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-
-
-<HR>
-
-<H3>compute cna/atom command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID cna/atom cutoff 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>cna/atom = style name of this compute command 
-<LI>cutoff = cutoff distance for nearest neighbors (distance units) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all cna/atom 3.08 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the CNA (Common Neighbor
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute cna/atom command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-cna-atom-command">
+<span id="index-0"></span><h1>compute cna/atom command<a class="headerlink" href="#compute-cna-atom-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID cna/atom cutoff
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>cna/atom = style name of this compute command</li>
+<li>cutoff = cutoff distance for nearest neighbors (distance units)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all cna/atom 3.08
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the CNA (Common Neighbor
 Analysis) pattern for each atom in the group.  In solid-state systems
 the CNA pattern is a useful measure of the local crystal structure
-around an atom.  The CNA methodology is described in <A HREF = "#Faken">(Faken)</A>
-and <A HREF = "#Tsuzuki">(Tsuzuki)</A>.
-</P>
-<P>Currently, there are five kinds of CNA patterns LAMMPS recognizes:
-</P>
-<UL><LI>fcc = 1
-<LI>hcp = 2
-<LI>bcc = 3
-<LI>icosohedral = 4
-<LI>unknown = 5 
-</UL>
-<P>The value of the CNA pattern will be 0 for atoms not in the specified
+around an atom.  The CNA methodology is described in <a class="reference internal" href="#faken"><span>(Faken)</span></a>
+and <a class="reference internal" href="#tsuzuki"><span>(Tsuzuki)</span></a>.</p>
+<p>Currently, there are five kinds of CNA patterns LAMMPS recognizes:</p>
+<ul class="simple">
+<li>fcc = 1</li>
+<li>hcp = 2</li>
+<li>bcc = 3</li>
+<li>icosohedral = 4</li>
+<li>unknown = 5</li>
+</ul>
+<p>The value of the CNA pattern will be 0 for atoms not in the specified
 compute group.  Note that normally a CNA calculation should only be
-performed on mono-component systems.
-</P>
-<P>The CNA calculation can be sensitive to the specified cutoff value.
+performed on mono-component systems.</p>
+<p>The CNA calculation can be sensitive to the specified cutoff value.
 You should insure the appropriate nearest neighbors of an atom are
 found within the cutoff distance for the presumed crystal strucure.
 E.g. 12 nearest neighbor for perfect FCC and HCP crystals, 14 nearest
 neighbors for perfect BCC crystals.  These formulas can be used to
-obtain a good cutoff distance:
-</P>
-<CENTER><IMG SRC = "Eqs/cna_cutoff1.jpg">
-</CENTER>
-<P>where a is the lattice constant for the crystal structure concerned
+obtain a good cutoff distance:</p>
+<img alt="_images/cna_cutoff1.jpg" class="align-center" src="_images/cna_cutoff1.jpg" />
+<p>where a is the lattice constant for the crystal structure concerned
 and in the HCP case, x = (c/a) / 1.633, where 1.633 is the ideal c/a
-for HCP crystals.
-</P>
-<P>Also note that since the CNA calculation in LAMMPS uses the neighbors
+for HCP crystals.</p>
+<p>Also note that since the CNA calculation in LAMMPS uses the neighbors
 of an owned atom to find the nearest neighbors of a ghost atom, the
-following relation should also be satisfied:
-</P>
-<CENTER><IMG SRC = "Eqs/cna_cutoff2.jpg">
-</CENTER>
-<P>where Rc is the cutoff distance of the potential, Rs is the skin
-distance as specified by the <A HREF = "neighbor.html">neighbor</A> command, and
+following relation should also be satisfied:</p>
+<img alt="_images/cna_cutoff2.jpg" class="align-center" src="_images/cna_cutoff2.jpg" />
+<p>where Rc is the cutoff distance of the potential, Rs is the skin
+distance as specified by the <a class="reference internal" href="neighbor.html"><em>neighbor</em></a> command, and
 cutoff is the argument used with the compute cna/atom command.  LAMMPS
-will issue a warning if this is not the case.
-</P>
-<P>The neighbor list needed to compute this quantity is constructed each
+will issue a warning if this is not the case.</p>
+<p>The neighbor list needed to compute this quantity is constructed each
 time the calculation is performed (e.g. each time a snapshot of atoms
 is dumped).  Thus it can be inefficient to compute/dump this quantity
 too frequently or to have multiple compute/dump commands, each with a
-<I>cna/atom</I> style.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a per-atom vector, which can be accessed by
+<em>cna/atom</em> style.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a per-atom vector, which can be accessed by
 any command that uses per-atom values from a compute as input.  See
-<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
-LAMMPS output options.
-</P>
-<P>The per-atom vector values will be a number from 0 to 5, as explained
-above.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_centro_atom.html">compute centro/atom</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
+LAMMPS output options.</p>
+<p>The per-atom vector values will be a number from 0 to 5, as explained
+above.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_centro_atom.html"><em>compute centro/atom</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="faken"><strong>(Faken)</strong> Faken, Jonsson, Comput Mater Sci, 2, 279 (1994).</p>
+<p id="tsuzuki"><strong>(Tsuzuki)</strong> Tsuzuki, Branicio, Rino, Comput Phys Comm, 177, 518 (2007).</p>
+</div>
+</div>
 
-<A NAME = "Faken"></A>
 
-<P><B>(Faken)</B> Faken, Jonsson, Comput Mater Sci, 2, 279 (1994).
-</P>
-<A NAME = "Tsuzuki"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Tsuzuki)</B> Tsuzuki, Branicio, Rino, Comput Phys Comm, 177, 518 (2007).
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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diff --git a/doc/compute_com.html b/doc/compute_com.html
index 64735c5cf5..73f287f1be 100644
--- a/doc/compute_com.html
+++ b/doc/compute_com.html
@@ -1,62 +1,244 @@
-<HTML>
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-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute com command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID com 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>com = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all com 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the center-of-mass of the group
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute com command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-com-command">
+<span id="index-0"></span><h1>compute com command<a class="headerlink" href="#compute-com-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID com
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>com = style name of this compute command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all com
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the center-of-mass of the group
 of atoms, including all effects due to atoms passing thru periodic
-boundaries.
-</P>
-<P>A vector of three quantites is calculated by this compute, which
-are the x,y,z coordinates of the center of mass.
-</P>
-<P>IMPORTANT NOTE: The coordinates of an atom contribute to the
-center-of-mass in "unwrapped" form, by using the image flags
-associated with each atom.  See the <A HREF = "dump.html">dump custom</A> command
-for a discussion of "unwrapped" coordinates.  See the Atoms section of
-the <A HREF = "read_data.html">read_data</A> command for a discussion of image flags
+boundaries.</p>
+<p>A vector of three quantites is calculated by this compute, which
+are the x,y,z coordinates of the center of mass.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The coordinates of an atom contribute to the
+center-of-mass in &#8220;unwrapped&#8221; form, by using the image flags
+associated with each atom.  See the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command
+for a discussion of &#8220;unwrapped&#8221; coordinates.  See the Atoms section of
+the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command for a discussion of image flags
 and how they are set for each atom.  You can reset the image flags
-(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
-image</A> command.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global vector of length 3, which can be
+(e.g. to 0) before invoking this compute by using the <a class="reference internal" href="set.html"><em>set image</em></a> command.</p>
+</div>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global vector of length 3, which can be
 accessed by indices 1-3 by any command that uses global vector values
-from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The vector values are "intensive".  The vector values will be in
-distance <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_com_chunk.html">compute com/chunk</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The vector values are &#8220;intensive&#8221;.  The vector values will be in
+distance <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_com_chunk.html"><em>compute com/chunk</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
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+
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diff --git a/doc/compute_com_chunk.html b/doc/compute_com_chunk.html
index a2ad970b71..31ad55ecc7 100644
--- a/doc/compute_com_chunk.html
+++ b/doc/compute_com_chunk.html
@@ -1,92 +1,268 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute com/chunk command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID com/chunk chunkID 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>com/chunk = style name of this compute command
-<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 fluid com/chunk molchunk 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the center-of-mass for multiple
-chunks of atoms.
-</P>
-<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command, which assigns each atom
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute com/chunk command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-com-chunk-command">
+<span id="index-0"></span><h1>compute com/chunk command<a class="headerlink" href="#compute-com-chunk-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID com/chunk chunkID
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>com/chunk = style name of this compute command</li>
+<li>chunkID = ID of <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 fluid com/chunk molchunk
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the center-of-mass for multiple
+chunks of atoms.</p>
+<p>In LAMMPS, chunks are collections of atoms defined by a <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
 as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
-23</A> for details of how chunks can be
+molecule or atoms in a spatial bin.  See the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> doc page and &#8220;<a class="reference internal" href="Section_howto.html#howto-23"><span>Section_howto 23</span></a> for details of how chunks can be
 defined and examples of how they can be used to measure properties of
-a system.
-</P>
-<P>This compute calculates the x,y,z coordinates of the center-of-mass
+a system.</p>
+<p>This compute calculates the x,y,z coordinates of the center-of-mass
 for each chunk, which includes all effects due to atoms passing thru
-periodic boundaries.
-</P>
-<P>Note that only atoms in the specified group contribute to the
-calculation.  The <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command
+periodic boundaries.</p>
+<p>Note that only atoms in the specified group contribute to the
+calculation.  The <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command
 defines its own group; atoms will have a chunk ID = 0 if they are not
 in that group, signifying they are not assigned to a chunk, and will
 thus also not contribute to this calculation.  You can specify the
-"all" group for this command if you simply want to include atoms with
-non-zero chunk IDs.
-</P>
-<P>IMPORTANT NOTE: The coordinates of an atom contribute to the chunk's
-center-of-mass in "unwrapped" form, by using the image flags
-associated with each atom.  See the <A HREF = "dump.html">dump custom</A> command
-for a discussion of "unwrapped" coordinates.  See the Atoms section of
-the <A HREF = "read_data.html">read_data</A> command for a discussion of image flags
+&#8220;all&#8221; group for this command if you simply want to include atoms with
+non-zero chunk IDs.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The coordinates of an atom contribute to the chunk&#8217;s
+center-of-mass in &#8220;unwrapped&#8221; form, by using the image flags
+associated with each atom.  See the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command
+for a discussion of &#8220;unwrapped&#8221; coordinates.  See the Atoms section of
+the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command for a discussion of image flags
 and how they are set for each atom.  You can reset the image flags
-(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
-image</A> command.
-</P>
-<P>The simplest way to output the results of the compute com/chunk
-calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
-command, for example:
-</P>
-<PRE>compute cc1 all chunk/atom molecule
+(e.g. to 0) before invoking this compute by using the <a class="reference internal" href="set.html"><em>set image</em></a> command.</p>
+</div>
+<p>The simplest way to output the results of the compute com/chunk
+calculation to a file is to use the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>
+command, for example:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute cc1 all chunk/atom molecule
 compute myChunk all com/chunk cc1
-fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
-</PRE>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global array where the number of rows = the
-number of chunks <I>Nchunk</I> as calculated by the specified <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command.  The number of columns =
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector
+</pre></div>
+</div>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global array where the number of rows = the
+number of chunks <em>Nchunk</em> as calculated by the specified <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.  The number of columns =
 3 for the x,y,z center-of-mass coordinates of each chunk.  These
 values can be accessed by any command that uses global array values
-from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
-15</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The array values are "intensive".  The array values will be in
-distance <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_com.html">compute com</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The array values are &#8220;intensive&#8221;.  The array values will be in
+distance <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_com.html"><em>compute com</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
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+
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+
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\ No newline at end of file
diff --git a/doc/compute_contact_atom.html b/doc/compute_contact_atom.html
index 6c35adf5b0..e31ad688d8 100644
--- a/doc/compute_contact_atom.html
+++ b/doc/compute_contact_atom.html
@@ -1,59 +1,237 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>compute contact/atom command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID contact/atom 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>contact/atom = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all contact/atom 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the number of contacts
-for each atom in a group.
-</P>
-<P>The contact number is defined for finite-size spherical particles as
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute contact/atom command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-contact-atom-command">
+<span id="index-0"></span><h1>compute contact/atom command<a class="headerlink" href="#compute-contact-atom-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID contact/atom
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>contact/atom = style name of this compute command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all contact/atom
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the number of contacts
+for each atom in a group.</p>
+<p>The contact number is defined for finite-size spherical particles as
 the number of neighbor atoms which overlap the central particle,
 meaning that their distance of separation is less than or equal to the
-sum of the radii of the two particles.
-</P>
-<P>The value of the contact number will be 0.0 for atoms not in the
-specified compute group.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a per-atom vector, whose values can be
+sum of the radii of the two particles.</p>
+<p>The value of the contact number will be 0.0 for atoms not in the
+specified compute group.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a per-atom vector, whose values can be
 accessed by any command that uses per-atom values from a compute as
-input.  See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an
-overview of LAMMPS output options.
-</P>
-<P>The per-atom vector values will be a number >= 0.0, as explained
-above.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This compute requires that atoms store a radius as defined by the
-<A HREF = "atom_style.html">atom_style sphere</A> command.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_coord_atom.html">compute coord/atom</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an
+overview of LAMMPS output options.</p>
+<p>The per-atom vector values will be a number &gt;= 0.0, as explained
+above.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This compute requires that atoms store a radius as defined by the
+<a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a> command.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_coord_atom.html"><em>compute coord/atom</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
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diff --git a/doc/compute_coord_atom.html b/doc/compute_coord_atom.html
index 98dbe794f9..ebca8848d7 100644
--- a/doc/compute_coord_atom.html
+++ b/doc/compute_coord_atom.html
@@ -1,97 +1,276 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+  
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+  
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+        
+
+        
+        </a>
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+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
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+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>compute coord/atom command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID coord/atom cutoff type1 type2 ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>coord/atom = style name of this compute command
-<LI>cutoff = distance within which to count coordination neighbors (distance units)
-<LI>typeN = atom type for Nth coordination count (see asterisk form below) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all coord/atom 2.0
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute coord/atom command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-coord-atom-command">
+<span id="index-0"></span><h1>compute coord/atom command<a class="headerlink" href="#compute-coord-atom-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID coord/atom cutoff type1 type2 ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>coord/atom = style name of this compute command</li>
+<li>cutoff = distance within which to count coordination neighbors (distance units)</li>
+<li>typeN = atom type for Nth coordination count (see asterisk form below)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all coord/atom 2.0
 compute 1 all coord/atom 6.0 1 2
-compute 1 all coord/atom 6.0 2*4 5*8 * 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates one or more coordination numbers
-for each atom in a group.
-</P>
-<P>A coordination number is defined as the number of neighbor atoms with
+compute 1 all coord/atom 6.0 2*4 5*8 *
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates one or more coordination numbers
+for each atom in a group.</p>
+<p>A coordination number is defined as the number of neighbor atoms with
 specified atom type(s) that are within the specified cutoff distance
 from the central atom.  Atoms not in the group are included in a
-coordination number of atoms in the group.
-</P>
-<P>The <I>typeN</I> keywords allow you to specify which atom types contribute
+coordination number of atoms in the group.</p>
+<p>The <em>typeN</em> keywords allow you to specify which atom types contribute
 to each coordination number.  One coordination number is computed for
-each of the <I>typeN</I> keywords listed.  If no <I>typeN</I> keywords are
+each of the <em>typeN</em> keywords listed.  If no <em>typeN</em> keywords are
 listed, a single coordination number is calculated, which includes
-atoms of all types (same as the "*" format, see below).
-</P>
-<P>The <I>typeN</I> keywords can be specified in one of two ways.  An explicit
+atoms of all types (same as the &#8220;*&#8221; format, see below).</p>
+<p>The <em>typeN</em> keywords can be specified in one of two ways.  An explicit
 numeric value can be used, as in the 2nd example above.  Or a
 wild-card asterisk can be used to specify a range of atom types.  This
-takes the form "*" or "*n" or "n*" or "m*n".  If N = the number of
+takes the form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N = the number of
 atom types, then an asterisk with no numeric values means all types
 from 1 to N.  A leading asterisk means all types from 1 to n
 (inclusive).  A trailing asterisk means all types from n to N
 (inclusive).  A middle asterisk means all types from m to n
-(inclusive).
-</P>
-<P>The value of all coordination numbers will be 0.0 for atoms not in the
-specified compute group.
-</P>
-<P>The neighbor list needed to compute this quantity is constructed each
+(inclusive).</p>
+<p>The value of all coordination numbers will be 0.0 for atoms not in the
+specified compute group.</p>
+<p>The neighbor list needed to compute this quantity is constructed each
 time the calculation is performed (i.e. each time a snapshot of atoms
 is dumped).  Thus it can be inefficient to compute/dump this quantity
-too frequently.
-</P>
-<P>IMPORTANT NOTE: If you have a bonded system, then the settings of
-<A HREF = "special_bonds.html">special_bonds</A> command can remove pairwise
+too frequently.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you have a bonded system, then the settings of
+<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command can remove pairwise
 interactions between atoms in the same bond, angle, or dihedral.  This
-is the default setting for the <A HREF = "special_bonds.html">special_bonds</A>
+is the default setting for the <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a>
 command, and means those pairwise interactions do not appear in the
 neighbor list.  Because this fix uses the neighbor list, it also means
 those pairs will not be included in the coordination count.  One way
 to get around this, is to write a dump file, and use the
-<A HREF = "rerun.html">rerun</A> command to compute the coordination for snapshots
+<a class="reference internal" href="rerun.html"><em>rerun</em></a> command to compute the coordination for snapshots
 in the dump file.  The rerun script can use a
-<A HREF = "special_bonds.html">special_bonds</A> command that includes all pairs in
-the neighbor list.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>If single <I>type1</I> keyword is specified (or if none are specified),
-this compute calculates a per-atom vector.  If multiple <I>typeN</I>
+<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command that includes all pairs in
+the neighbor list.</p>
+</div>
+<p><strong>Output info:</strong></p>
+<p>If single <em>type1</em> keyword is specified (or if none are specified),
+this compute calculates a per-atom vector.  If multiple <em>typeN</em>
 keywords are specified, this compute calculates a per-atom array, with
 N columns.  These values can be accessed by any command that uses
-per-atom values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
-15</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The per-atom vector or array values will be a number >= 0.0, as
-explained above.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_cluster_atom.html">compute cluster/atom</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+per-atom values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The per-atom vector or array values will be a number &gt;= 0.0, as
+explained above.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_cluster_atom.html"><em>compute cluster/atom</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
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+    <p>
+        &copy; Copyright .
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diff --git a/doc/compute_damage_atom.html b/doc/compute_damage_atom.html
index d475631308..9bdf883aa4 100644
--- a/doc/compute_damage_atom.html
+++ b/doc/compute_damage_atom.html
@@ -1,68 +1,240 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>compute damage/atom command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID damage/atom 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>damage/atom = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all damage/atom 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the per-atom damage for each atom
-in a group.  This is a quantity relevant for <A HREF = "pair_peri.html">Peridynamics
-models</A>.  See <A HREF = "PDF/PDLammps_overview.pdf">this document</A>
-for an overview of LAMMPS commands for Peridynamics modeling.
-</P>
-<P>The "damage" of a Peridymaics particles is based on the bond breakage
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute damage/atom command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-damage-atom-command">
+<span id="index-0"></span><h1>compute damage/atom command<a class="headerlink" href="#compute-damage-atom-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID damage/atom
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>damage/atom = style name of this compute command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all damage/atom
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the per-atom damage for each atom
+in a group.  This is a quantity relevant for <a class="reference internal" href="pair_peri.html"><em>Peridynamics models</em></a>.  See <a class="reference external" href="PDF/PDLammps_overview.pdf">this document</a>
+for an overview of LAMMPS commands for Peridynamics modeling.</p>
+<p>The &#8220;damage&#8221; of a Peridymaics particles is based on the bond breakage
 between the particle and its neighbors.  If all the bonds are broken
-the particle is considered to be fully damaged.
-</P>
-<P>See the <A HREF = "http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf">PDLAMMPS user
-guide</A> for a formal
-definition of "damage" and more details about Peridynamics as it is
-implemented in LAMMPS.
-</P>
-<P>This command can be used with all the Peridynamic pair styles.
-</P>
-<P>The damage value will be 0.0 for atoms not in the specified compute
-group.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a per-atom vector, which can be accessed by
+the particle is considered to be fully damaged.</p>
+<p>See the <a class="reference external" href="http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf">PDLAMMPS user guide</a> for a formal
+definition of &#8220;damage&#8221; and more details about Peridynamics as it is
+implemented in LAMMPS.</p>
+<p>This command can be used with all the Peridynamic pair styles.</p>
+<p>The damage value will be 0.0 for atoms not in the specified compute
+group.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a per-atom vector, which can be accessed by
 any command that uses per-atom values from a compute as input.  See
-<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
-LAMMPS output options.
-</P>
-<P>The per-atom vector values are unitlesss numbers (damage) >= 0.0.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This compute is part of the PERI package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_dilatation.html">compute dilatation</A>, <A HREF = "compute_plasticity.html">compute
-plasticity</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
+LAMMPS output options.</p>
+<p>The per-atom vector values are unitlesss numbers (damage) &gt;= 0.0.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This compute is part of the PERI package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><code class="xref doc docutils literal"><span class="pre">compute</span> <span class="pre">dilatation</span></code>, <code class="xref doc docutils literal"><span class="pre">compute</span> <span class="pre">plasticity</span></code></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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diff --git a/doc/compute_dihedral_local.html b/doc/compute_dihedral_local.html
index b8d4bb5674..28d559e7a2 100644
--- a/doc/compute_dihedral_local.html
+++ b/doc/compute_dihedral_local.html
@@ -1,79 +1,253 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>compute dihedral/local command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID dihedral/local input1 input2 ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
-
-<LI>dihedral/local = style name of this compute command 
-
-<LI>one or more keywords may be appended 
-
-<LI>keyword = <I>phi</I> 
-
-<PRE>  <I>phi</I> = tabulate dihedral angles 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all dihedral/local phi 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates properties of individual dihedral
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute dihedral/local command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-dihedral-local-command">
+<span id="index-0"></span><h1>compute dihedral/local command<a class="headerlink" href="#compute-dihedral-local-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID dihedral/local input1 input2 ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>dihedral/local = style name of this compute command</li>
+<li>one or more keywords may be appended</li>
+<li>keyword = <em>phi</em></li>
+</ul>
+<pre class="literal-block">
+<em>phi</em> = tabulate dihedral angles
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all dihedral/local phi
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates properties of individual dihedral
 interactions.  The number of datums generated, aggregated across all
 processors, equals the number of angles in the system, modified by the
-group parameter as explained below.
-</P>
-<P>The local data stored by this command is generated by looping over all
+group parameter as explained below.</p>
+<p>The local data stored by this command is generated by looping over all
 the atoms owned on a processor and their dihedrals.  A dihedral will
 only be included if all 4 atoms in the dihedral are in the specified
-compute group.
-</P>
-<P>Note that as atoms migrate from processor to processor, there will be
+compute group.</p>
+<p>Note that as atoms migrate from processor to processor, there will be
 no consistent ordering of the entries within the local vector or array
 from one timestep to the next.  The only consistency that is
 guaranteed is that the ordering on a particular timestep will be the
 same for local vectors or arrays generated by other compute commands.
-For example, dihedral output from the <A HREF = "compute_property_local.html">compute
-property/local</A> command can be combined
-with data from this command and output by the <A HREF = "dump.html">dump local</A>
-command in a consistent way.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a local vector or local array depending on the
+For example, dihedral output from the <a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a> command can be combined
+with data from this command and output by the <a class="reference internal" href="dump.html"><em>dump local</em></a>
+command in a consistent way.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a local vector or local array depending on the
 number of keywords.  The length of the vector or number of rows in the
 array is the number of dihedrals.  If a single keyword is specified, a
 local vector is produced.  If two or more keywords are specified, a
 local array is produced where the number of columns = the number of
 keywords.  The vector or array can be accessed by any command that
-uses local values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The output for <I>phi</I> will be in degrees.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dump.html">dump local</A>, <A HREF = "compute_property_local.html">compute
-property/local</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+uses local values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The output for <em>phi</em> will be in degrees.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dump.html"><em>dump local</em></a>, <a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
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+    <p>
+        &copy; Copyright .
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diff --git a/doc/compute_dilatation_atom.html b/doc/compute_dilatation_atom.html
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--- a/doc/compute_dilatation_atom.html
+++ b/doc/compute_dilatation_atom.html
@@ -1,71 +1,242 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute dilatation/atom command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID dilatation/atom 
-</PRE>
-<UL><LI>ID, group-ID are documented in compute command
-<LI>dilation/atom = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all dilatation/atom 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the per-atom dilatation for each
-atom in a group.  This is a quantity relevant for <A HREF = "pair_peri.html">Peridynamics
-models</A>.  See <A HREF = "PDF/PDLammps_overview.pdf">this document</A>
-for an overview of LAMMPS commands for Peridynamics modeling.
-</P>
-<P>For small deformation, dilatation of is the measure of the volumetric
-strain.
-</P>
-<P>The dilatation "theta" for each peridynamic particle I is calculated
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
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+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute dilatation/atom command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-dilatation-atom-command">
+<span id="index-0"></span><h1>compute dilatation/atom command<a class="headerlink" href="#compute-dilatation-atom-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID dilatation/atom
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in compute command</li>
+<li>dilation/atom = style name of this compute command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all dilatation/atom
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the per-atom dilatation for each
+atom in a group.  This is a quantity relevant for <a class="reference internal" href="pair_peri.html"><em>Peridynamics models</em></a>.  See <a class="reference external" href="PDF/PDLammps_overview.pdf">this document</a>
+for an overview of LAMMPS commands for Peridynamics modeling.</p>
+<p>For small deformation, dilatation of is the measure of the volumetric
+strain.</p>
+<p>The dilatation &#8220;theta&#8221; for each peridynamic particle I is calculated
 as a sum over its neighbors with unbroken bonds, where the
 contribution of the IJ pair is a function of the change in bond length
 (versus the initial length in the reference state), the volume
 fraction of the particles and an influence function.  See the
-<A HREF = "http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf">PDLAMMPS user
-guide</A> for a formal
-definition of dilatation.
-</P>
-<P>This command can only be used with a subset of the Peridynamic <A HREF = "pair_peri.html">pair
-styles</A>: peri/lps, peri/ves and peri/eps.
-</P>
-<P>The dilatation value will be 0.0 for atoms not in the specified
-compute group.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a per-atom vector, which can be accessed by
+<a class="reference external" href="http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf">PDLAMMPS user guide</a> for a formal
+definition of dilatation.</p>
+<p>This command can only be used with a subset of the Peridynamic <a class="reference internal" href="pair_peri.html"><em>pair styles</em></a>: peri/lps, peri/ves and peri/eps.</p>
+<p>The dilatation value will be 0.0 for atoms not in the specified
+compute group.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a per-atom vector, which can be accessed by
 any command that uses per-atom values from a compute as input. See
-Section_howto 15 for an overview of LAMMPS output options.
-</P>
-<P>The per-atom vector values are unitlesss numbers (theta) >= 0.0.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This compute is part of the PERI package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_damage.html">compute damage</A>, <A HREF = "compute_plasticity.html">compute
-plasticity</A>
-</P>
-<P><B>Default:</B> none 
-</P>
-</HTML>
+Section_howto 15 for an overview of LAMMPS output options.</p>
+<p>The per-atom vector values are unitlesss numbers (theta) &gt;= 0.0.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This compute is part of the PERI package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><code class="xref doc docutils literal"><span class="pre">compute</span> <span class="pre">damage</span></code>, <code class="xref doc docutils literal"><span class="pre">compute</span> <span class="pre">plasticity</span></code></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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\ No newline at end of file
diff --git a/doc/compute_displace_atom.html b/doc/compute_displace_atom.html
index 87370be662..b300e5656b 100644
--- a/doc/compute_displace_atom.html
+++ b/doc/compute_displace_atom.html
@@ -1,74 +1,256 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>compute displace/atom command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID displace/atom 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>displace/atom = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all displace/atom 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the current displacement of each
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
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+      
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+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-displace-atom-command">
+<span id="index-0"></span><h1>compute displace/atom command<a class="headerlink" href="#compute-displace-atom-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID displace/atom
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>displace/atom = style name of this compute command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all displace/atom
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the current displacement of each
 atom in the group from its original coordinates, including all effects
-due to atoms passing thru periodic boundaries.
-</P>
-<P>A vector of four quantites per atom is calculated by this compute.
+due to atoms passing thru periodic boundaries.</p>
+<p>A vector of four quantites per atom is calculated by this compute.
 The first 3 elements of the vector are the dx,dy,dz displacements.
 The 4th component is the total displacement, i.e. sqrt(dx*dx + dy*dy +
-dz*dz).
-</P>
-<P>The displacement of an atom is from its original position at the time
+dz*dz).</p>
+<p>The displacement of an atom is from its original position at the time
 the compute command was issued.  The value of the displacement will be
-0.0 for atoms not in the specified compute group.
-</P>
-<P>IMPORTANT NOTE: Initial coordinates are stored in "unwrapped" form, by
-using the image flags associated with each atom.  See the <A HREF = "dump.html">dump
-custom</A> command for a discussion of "unwrapped" coordinates.
-See the Atoms section of the <A HREF = "read_data.html">read_data</A> command for a
+0.0 for atoms not in the specified compute group.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Initial coordinates are stored in &#8220;unwrapped&#8221; form, by
+using the image flags associated with each atom.  See the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command for a discussion of &#8220;unwrapped&#8221; coordinates.
+See the Atoms section of the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command for a
 discussion of image flags and how they are set for each atom.  You can
 reset the image flags (e.g. to 0) before invoking this compute by
-using the <A HREF = "set.html">set image</A> command.
-</P>
-<P>IMPORTANT NOTE: If you want the quantities calculated by this compute
-to be continuous when running from a <A HREF = "read_restart.html">restart file</A>,
+using the <a class="reference internal" href="set.html"><em>set image</em></a> command.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you want the quantities calculated by this compute
+to be continuous when running from a <a class="reference internal" href="read_restart.html"><em>restart file</em></a>,
 then you should use the same ID for this compute, as in the original
 run.  This is so that the fix this compute creates to store per-atom
 quantities will also have the same ID, and thus be initialized
-correctly with time=0 atom coordinates from the restart file.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a per-atom array with 4 columns, which can be
+correctly with time=0 atom coordinates from the restart file.</p>
+</div>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a per-atom array with 4 columns, which can be
 accessed by indices 1-4 by any command that uses per-atom values from
-a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
-15</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The per-atom array values will be in distance <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_msd.html">compute msd</A>, <A HREF = "dump.html">dump custom</A>, <A HREF = "fix_store_state.html">fix
-store/state</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The per-atom array values will be in distance <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_msd.html"><em>compute msd</em></a>, <a class="reference internal" href="dump.html"><em>dump custom</em></a>, <a class="reference internal" href="fix_store_state.html"><em>fix store/state</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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diff --git a/doc/compute_erotate_asphere.html b/doc/compute_erotate_asphere.html
index 8ea9a4e1dc..feaffc5777 100644
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+++ b/doc/compute_erotate_asphere.html
@@ -1,75 +1,250 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>compute erotate/asphere command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID erotate/asphere 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>erotate/asphere = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all erotate/asphere 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the rotational kinetic energy of
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute erotate/asphere command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-erotate-asphere-command">
+<span id="index-0"></span><h1>compute erotate/asphere command<a class="headerlink" href="#compute-erotate-asphere-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID erotate/asphere
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>erotate/asphere = style name of this compute command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all erotate/asphere
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the rotational kinetic energy of
 a group of aspherical particles.  The aspherical particles can be
 ellipsoids, or line segments, or triangles.  See the
-<A HREF = "atom_style.html">atom_style</A> and <A HREF = "read_data.html">read_data</A> commands
-for descriptions of these options.
-</P>
-<P>For all 3 types of particles, the rotational kinetic energy is
+<a class="reference internal" href="atom_style.html"><em>atom_style</em></a> and <a class="reference internal" href="read_data.html"><em>read_data</em></a> commands
+for descriptions of these options.</p>
+<p>For all 3 types of particles, the rotational kinetic energy is
 computed as 1/2 I w^2, where I is the inertia tensor for the
 aspherical particle and w is its angular velocity, which is computed
-from its angular momentum if needed.
-</P>
-<P>IMPORTANT NOTE: For <A HREF = "dimension.html">2d models</A>, ellipsoidal particles
+from its angular momentum if needed.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">For <a class="reference internal" href="dimension.html"><em>2d models</em></a>, ellipsoidal particles
 are treated as ellipsoids, not ellipses, meaning their moments of
-inertia will be the same as in 3d.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global scalar (the KE).  This value can be
+inertia will be the same as in 3d.</p>
+</div>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar (the KE).  This value can be
 used by any command that uses a global scalar value from a compute as
-input.  See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an
-overview of LAMMPS output options.
-</P>
-<P>The scalar value calculated by this compute is "extensive".  The
-scalar value will be in energy <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This compute requires that ellipsoidal particles atoms store a shape
+input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an
+overview of LAMMPS output options.</p>
+<p>The scalar value calculated by this compute is &#8220;extensive&#8221;.  The
+scalar value will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This compute requires that ellipsoidal particles atoms store a shape
 and quaternion orientation and angular momentum as defined by the
-<A HREF = "atom_style.html">atom_style ellipsoid</A> command.
-</P>
-<P>This compute requires that line segment particles atoms store a length
-and orientation and angular velocity as defined by the <A HREF = "atom_style.html">atom_style
-line</A> command.
-</P>
-<P>This compute requires that triangular particles atoms store a size and
+<a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a> command.</p>
+<p>This compute requires that line segment particles atoms store a length
+and orientation and angular velocity as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style line</em></a> command.</p>
+<p>This compute requires that triangular particles atoms store a size and
 shape and quaternion orientation and angular momentum as defined by
-the <A HREF = "atom_style.html">atom_style tri</A> command.
-</P>
-<P>All particles in the group must be finite-size.  They cannot be point
-particles.
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><A HREF = "compute_erotate_sphere.html">compute erotate/sphere</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+the <a class="reference internal" href="atom_style.html"><em>atom_style tri</em></a> command.</p>
+<p>All particles in the group must be finite-size.  They cannot be point
+particles.</p>
+<p><strong>Related commands:</strong> none</p>
+<p><a class="reference internal" href="compute_erotate_sphere.html"><em>compute erotate/sphere</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+
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+        var DOCUMENTATION_OPTIONS = {
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\ No newline at end of file
diff --git a/doc/compute_erotate_rigid.html b/doc/compute_erotate_rigid.html
index 2e4358e30a..790c0624b1 100644
--- a/doc/compute_erotate_rigid.html
+++ b/doc/compute_erotate_rigid.html
@@ -1,66 +1,242 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+      <div class="wy-side-nav-search">
+        
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+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
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+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
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-
-
-<HR>
-
-<H3>compute erotate/rigid command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID erotate/rigid fix-ID 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>erotate/rigid = style name of this compute command
-<LI>fix-ID = ID of rigid body fix 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all erotate/rigid myRigid 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the rotational kinetic energy of
-a collection of rigid bodies, as defined by one of the <A HREF = "fix_rigid.html">fix
-rigid</A> command variants.
-</P>
-<P>The rotational energy of each rigid body is computed as 1/2 I Wbody^2,
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute erotate/rigid command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-erotate-rigid-command">
+<span id="index-0"></span><h1>compute erotate/rigid command<a class="headerlink" href="#compute-erotate-rigid-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID erotate/rigid fix-ID
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>erotate/rigid = style name of this compute command</li>
+<li>fix-ID = ID of rigid body fix</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all erotate/rigid myRigid
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the rotational kinetic energy of
+a collection of rigid bodies, as defined by one of the <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> command variants.</p>
+<p>The rotational energy of each rigid body is computed as 1/2 I Wbody^2,
 where I is the inertia tensor for the rigid body, and Wbody is its
 angular velocity vector.  Both I and Wbody are in the frame of
-reference of the rigid body, i.e. I is diagonalized.
-</P>
-<P>The <I>fix-ID</I> should be the ID of one of the <A HREF = "fix_rigid.html">fix rigid</A>
+reference of the rigid body, i.e. I is diagonalized.</p>
+<p>The <em>fix-ID</em> should be the ID of one of the <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>
 commands which defines the rigid bodies.  The group specified in the
 compute command is ignored.  The rotational energy of all the rigid
 bodies defined by the fix rigid command in included in the
-calculation.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global scalar (the summed rotational energy
+calculation.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar (the summed rotational energy
 of all the rigid bodies).  This value can be used by any command that
 uses a global scalar value from a compute as input.  See
-<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
-LAMMPS output options.
-</P>
-<P>The scalar value calculated by this compute is "extensive".  The
-scalar value will be in energy <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This compute is part of the RIGID package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_erotate_ke_rigid.html">compute ke/rigid</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
+LAMMPS output options.</p>
+<p>The scalar value calculated by this compute is &#8220;extensive&#8221;.  The
+scalar value will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This compute is part of the RIGID package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><code class="xref doc docutils literal"><span class="pre">compute</span> <span class="pre">ke/rigid</span></code></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
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\ No newline at end of file
diff --git a/doc/compute_erotate_sphere.html b/doc/compute_erotate_sphere.html
index eb6662b13b..2d41764bca 100644
--- a/doc/compute_erotate_sphere.html
+++ b/doc/compute_erotate_sphere.html
@@ -1,62 +1,242 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>compute erotate/sphere command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID erotate/sphere 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>erotate/sphere = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all erotate/sphere 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the rotational kinetic energy of
-a group of spherical particles.
-</P>
-<P>The rotational energy is computed as 1/2 I w^2, where I is the moment
-of inertia for a sphere and w is the particle's angular velocity.
-</P>
-<P>IMPORTANT NOTE: For <A HREF = "dimension.html">2d models</A>, particles are treated
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute erotate/sphere command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-erotate-sphere-command">
+<span id="index-0"></span><h1>compute erotate/sphere command<a class="headerlink" href="#compute-erotate-sphere-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID erotate/sphere
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>erotate/sphere = style name of this compute command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all erotate/sphere
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the rotational kinetic energy of
+a group of spherical particles.</p>
+<p>The rotational energy is computed as 1/2 I w^2, where I is the moment
+of inertia for a sphere and w is the particle&#8217;s angular velocity.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">For <a class="reference internal" href="dimension.html"><em>2d models</em></a>, particles are treated
 as spheres, not disks, meaning their moment of inertia will be the
-same as in 3d.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global scalar (the KE).  This value can be
+same as in 3d.</p>
+</div>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar (the KE).  This value can be
 used by any command that uses a global scalar value from a compute as
-input.  See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an
-overview of LAMMPS output options.
-</P>
-<P>The scalar value calculated by this compute is "extensive".  The
-scalar value will be in energy <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This compute requires that atoms store a radius and angular velocity
-(omega) as defined by the <A HREF = "atom_style.html">atom_style sphere</A> command.
-</P>
-<P>All particles in the group must be finite-size spheres or point
+input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an
+overview of LAMMPS output options.</p>
+<p>The scalar value calculated by this compute is &#8220;extensive&#8221;.  The
+scalar value will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This compute requires that atoms store a radius and angular velocity
+(omega) as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a> command.</p>
+<p>All particles in the group must be finite-size spheres or point
 particles.  They cannot be aspherical.  Point particles will not
-contribute to the rotational energy.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_erotate_asphere.html">compute erotate/asphere</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+contribute to the rotational energy.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_erotate_asphere.html"><em>compute erotate/asphere</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
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+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
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+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
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+            HAS_SOURCE:  true
+        };
+    </script>
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+</html>
\ No newline at end of file
diff --git a/doc/compute_erotate_sphere_atom.html b/doc/compute_erotate_sphere_atom.html
index e758b7be4f..a98a2c3a6c 100644
--- a/doc/compute_erotate_sphere_atom.html
+++ b/doc/compute_erotate_sphere_atom.html
@@ -1,58 +1,241 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+<head>
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+  
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+  
+  <title>compute erotate/sphere/atom command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
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+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
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+          
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>compute erotate/sphere/atom command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID erotate/sphere/atom 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>erotate/sphere/atom = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all erotate/sphere/atom 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the rotational kinetic energy for
-each particle in a group.
-</P>
-<P>The rotational energy is computed as 1/2 I w^2, where I is the moment
-of inertia for a sphere and w is the particle's angular velocity.
-</P>
-<P>IMPORTANT NOTE: For <A HREF = "dimension.html">2d models</A>, particles are treated
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute erotate/sphere/atom command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-erotate-sphere-atom-command">
+<span id="index-0"></span><h1>compute erotate/sphere/atom command<a class="headerlink" href="#compute-erotate-sphere-atom-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID erotate/sphere/atom
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>erotate/sphere/atom = style name of this compute command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all erotate/sphere/atom
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the rotational kinetic energy for
+each particle in a group.</p>
+<p>The rotational energy is computed as 1/2 I w^2, where I is the moment
+of inertia for a sphere and w is the particle&#8217;s angular velocity.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">For <a class="reference internal" href="dimension.html"><em>2d models</em></a>, particles are treated
 as spheres, not disks, meaning their moment of inertia will be the
-same as in 3d.
-</P>
-<P>The value of the rotational kinetic energy will be 0.0 for atoms not
+same as in 3d.</p>
+</div>
+<p>The value of the rotational kinetic energy will be 0.0 for atoms not
 in the specified compute group or for point particles with a radius =
-0.0.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a per-atom vector, which can be accessed by
+0.0.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a per-atom vector, which can be accessed by
 any command that uses per-atom values from a compute as input.  See
-<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
-LAMMPS output options.
-</P>
-<P>The per-atom vector values will be in energy <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dump.html">dump custom</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
+LAMMPS output options.</p>
+<p>The per-atom vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dump.html"><em>dump custom</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
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+
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\ No newline at end of file
diff --git a/doc/compute_event_displace.html b/doc/compute_event_displace.html
index 8efff145ad..8b1e1bf206 100644
--- a/doc/compute_event_displace.html
+++ b/doc/compute_event_displace.html
@@ -1,67 +1,248 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+        
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>compute event/displace command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID event/displace threshold 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>event/displace = style name of this compute command
-<LI>threshold = minimum distance anyparticle must move to trigger an event (distance units) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all event/displace 0.5 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that flags an "event" if any particle in the
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute event/displace command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-event-displace-command">
+<span id="index-0"></span><h1>compute event/displace command<a class="headerlink" href="#compute-event-displace-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID event/displace threshold
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>event/displace = style name of this compute command</li>
+<li>threshold = minimum distance anyparticle must move to trigger an event (distance units)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all event/displace 0.5
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that flags an &#8220;event&#8221; if any particle in the
 group has moved a distance greater than the specified threshold
 distance when compared to a previously stored reference state
 (i.e. the previous event).  This compute is typically used in
-conjunction with the <A HREF = "prd.html">prd</A> and <A HREF = "tad.html">tad</A> commands, 
+conjunction with the <a class="reference internal" href="prd.html"><em>prd</em></a> and <a class="reference internal" href="tad.html"><em>tad</em></a> commands,
 to detect if a transition
-to a new minimum energy basin has occurred.
-</P>
-<P>This value calculated by the compute is equal to 0 if no particle has
+to a new minimum energy basin has occurred.</p>
+<p>This value calculated by the compute is equal to 0 if no particle has
 moved far enough, and equal to 1 if one or more particles have moved
-further than the threshold distance.
-</P>
-<P>NOTE: If the system is undergoing significant center-of-mass motion, 
-due to thermal motion, an external force, or an initial net momentum, 
+further than the threshold distance.</p>
+<div class="admonition note">
+<p class="first admonition-title">Note</p>
+<p class="last">If the system is undergoing significant center-of-mass motion,
+due to thermal motion, an external force, or an initial net momentum,
 then this compute will not be able to distinguish that motion from
-local atom displacements and may generate "false postives."
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global scalar (the flag).  This value can be
+local atom displacements and may generate &#8220;false postives.&#8221;</p>
+</div>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar (the flag).  This value can be
 used by any command that uses a global scalar value from a compute as
-input.  See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an
-overview of LAMMPS output options.
-</P>
-<P>The scalar value calculated by this compute is "intensive".  The
-scalar value will be a 0 or 1 as explained above.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This command can only be used if LAMMPS was built with the REPLICA
-package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
-for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "prd.html">prd</A>, <A HREF = "tad.html">tad</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an
+overview of LAMMPS output options.</p>
+<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
+scalar value will be a 0 or 1 as explained above.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command can only be used if LAMMPS was built with the REPLICA
+package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
+for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="prd.html"><em>prd</em></a>, <a class="reference internal" href="tad.html"><em>tad</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+
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\ No newline at end of file
diff --git a/doc/compute_fep.html b/doc/compute_fep.html
index 6eecc4b023..baa065c878 100644
--- a/doc/compute_fep.html
+++ b/doc/compute_fep.html
@@ -1,279 +1,447 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+      </div>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>compute fep command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID fep temp attribute args ... keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in the <A HREF = "compute.html">compute</A> command 
-
-<LI>fep = name of this compute command 
-
-<LI>temp = external temperature (as specified for constant-temperature run) 
-
-<LI>one or more attributes with args may be appended 
-
-<LI>attribute = <I>pair</I> or <I>atom</I> 
-
-<PRE>  <I>pair</I> args = pstyle pparam I J v_delta
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+      
+    <li>compute fep command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-fep-command">
+<span id="index-0"></span><h1>compute fep command<a class="headerlink" href="#compute-fep-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID fep temp attribute args ... keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in the <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>fep = name of this compute command</li>
+<li>temp = external temperature (as specified for constant-temperature run)</li>
+<li>one or more attributes with args may be appended</li>
+<li>attribute = <em>pair</em> or <em>atom</em></li>
+</ul>
+<pre class="literal-block">
+<em>pair</em> args = pstyle pparam I J v_delta
     pstyle = pair style name, e.g. lj/cut
     pparam = parameter to perturb
     I,J = type pair(s) to set parameter for
     v_delta = variable with perturbation to apply (in the units of the parameter)
-  <I>atom</I> args = aparam I v_delta
+  <em>atom</em> args = aparam I v_delta
     aparam = parameter to perturb
     I = type to set parameter for
-    v_delta = variable with perturbation to apply (in the units of the parameter) 
-</PRE>
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>tail</I> or <I>volume</I> 
-
-<PRE>  <I>tail</I> value = <I>no</I> or <I>yes</I>
-    <I>no</I> = ignore tail correction to pair energies (usually small in fep)
-    <I>yes</I> = include tail correction to pair energies
-  <I>volume</I> value = <I>no</I> or <I>yes</I>
-    <I>no</I> = ignore volume changes (e.g. in <I>NVE</I> or <I>NVT</I> trajectories)
-    <I>yes</I> = include volume changes (e.g. in <I>NpT</I> trajectories) 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all fep 298 pair lj/cut epsilon 1 * v_delta pair lj/cut sigma 1 * v_delta volume yes
-compute 1 all fep 300 atom charge 2 v_delta 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Apply a perturbation to parameters of the interaction potential and
+    v_delta = variable with perturbation to apply (in the units of the parameter)
+</pre>
+<ul class="simple">
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>tail</em> or <em>volume</em></li>
+</ul>
+<pre class="literal-block">
+<em>tail</em> value = <em>no</em> or <em>yes</em>
+    <em>no</em> = ignore tail correction to pair energies (usually small in fep)
+    <em>yes</em> = include tail correction to pair energies
+  <em>volume</em> value = <em>no</em> or <em>yes</em>
+    <em>no</em> = ignore volume changes (e.g. in <em>NVE</em> or <em>NVT</em> trajectories)
+    <em>yes</em> = include volume changes (e.g. in <em>NpT</em> trajectories)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all fep 298 pair lj/cut epsilon 1 * v_delta pair lj/cut sigma 1 * v_delta volume yes
+compute 1 all fep 300 atom charge 2 v_delta
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Apply a perturbation to parameters of the interaction potential and
 recalculate the pair potential energy without changing the atomic
 coordinates from those of the reference, unperturbed system. This
 compute can be used to calculate free energy differences using several
 methods, such as free-energy perturbation (FEP), finite-difference
-thermodynamic integration (FDTI) or Bennet's acceptance ratio method
-(BAR).
-</P>
-<P>The potential energy of the system is decomposed in three terms: a
+thermodynamic integration (FDTI) or Bennet&#8217;s acceptance ratio method
+(BAR).</p>
+<p>The potential energy of the system is decomposed in three terms: a
 background term corresponding to interaction sites whose parameters
-remain constant, a reference term <I>U</I><sub>0</sub> corresponding to the
+remain constant, a reference term <a href="#id1"><span class="problematic" id="id2">*</span></a>U*&lt;sub&gt;0&lt;/sub&gt; corresponding to the
 initial interactions of the atoms that will undergo perturbation, and
-a term <I>U</I><sub>1</sub> corresponding to the final interactions of
-these atoms:
-</P>
-<CENTER><IMG SRC = "Eqs/compute_fep_u.jpg">
-</CENTER>
-<P>A coupling parameter &lambda; varying from 0 to 1 connects the
-reference and perturbed systems:
-</P>
-<CENTER><IMG SRC = "Eqs/compute_fep_lambda.jpg">
-</CENTER>
-<P>It is possible but not necessary that the coupling parameter (or a
+a term <a href="#id3"><span class="problematic" id="id4">*</span></a>U*&lt;sub&gt;1&lt;/sub&gt; corresponding to the final interactions of
+these atoms:</p>
+<img alt="_images/compute_fep_u.jpg" class="align-center" src="_images/compute_fep_u.jpg" />
+<p>A coupling parameter &amp;lambda; varying from 0 to 1 connects the
+reference and perturbed systems:</p>
+<img alt="_images/compute_fep_lambda.jpg" class="align-center" src="_images/compute_fep_lambda.jpg" />
+<p>It is possible but not necessary that the coupling parameter (or a
 function thereof) appears as a multiplication factor of the potential
 energy. Therefore, this compute can apply perturbations to interaction
 parameters that are not directly proportional to the potential energy
-(e.g. &sigma; in Lennard-Jones potentials).
-</P>
-<P>This command can be combined with <A HREF = "fix_adapt.html">fix adapt</A> to
+(e.g. &amp;sigma; in Lennard-Jones potentials).</p>
+<p>This command can be combined with <a class="reference internal" href="fix_adapt.html"><em>fix adapt</em></a> to
 perform multistage free-energy perturbation calculations along
-stepwise alchemical transformations during a simulation run:
-</P>
-<CENTER><IMG SRC = "Eqs/compute_fep_fep.jpg">
-</CENTER>
-<P>This compute is suitable for the finite-difference thermodynamic
-integration (FDTI) method <A HREF = "#Mezei">(Mezei)</A>, which is based on an
+stepwise alchemical transformations during a simulation run:</p>
+<img alt="_images/compute_fep_fep.jpg" class="align-center" src="_images/compute_fep_fep.jpg" />
+<p>This compute is suitable for the finite-difference thermodynamic
+integration (FDTI) method <a class="reference internal" href="#mezei"><span>(Mezei)</span></a>, which is based on an
 evaluation of the numerical derivative of the free energy by a
-perturbation method using a very small &delta;:
-</P>
-<CENTER><IMG SRC = "Eqs/compute_fep_fdti.jpg">
-</CENTER>
-<P>where <I>w</I><sub>i</sub> are weights of a numerical quadrature. The <A HREF = "fix_adapt.html">fix
-adapt</A> command can be used to define the stages of
-&lambda; at which the derivative is calculated and averaged.
-</P>
-<P>The compute fep calculates the exponential Boltzmann term and also the
-potential energy difference <I>U</I><sub>1</sub>-<I>U</I><sub>0</sub>. By
-choosing a very small perturbation &delta; the thermodynamic
+perturbation method using a very small &amp;delta;:</p>
+<img alt="_images/compute_fep_fdti.jpg" class="align-center" src="_images/compute_fep_fdti.jpg" />
+<p>where <a href="#id5"><span class="problematic" id="id6">*</span></a>w*&lt;sub&gt;i&lt;/sub&gt; are weights of a numerical quadrature. The <a class="reference internal" href="fix_adapt.html"><em>fix adapt</em></a> command can be used to define the stages of
+&amp;lambda; at which the derivative is calculated and averaged.</p>
+<p>The compute fep calculates the exponential Boltzmann term and also the
+potential energy difference <a href="#id7"><span class="problematic" id="id8">*</span></a>U*&lt;sub&gt;1&lt;/sub&gt;-<a href="#id9"><span class="problematic" id="id10">*</span></a>U*&lt;sub&gt;0&lt;/sub&gt;. By
+choosing a very small perturbation &amp;delta; the thermodynamic
 integration method can be implemented using a numerical evaluation of
-the derivative of the potential energy with respect to &lambda;:
-</P>
-<CENTER><IMG SRC = "Eqs/compute_fep_ti.jpg">
-</CENTER>
-<P>Another technique to calculate free energy differences is the
-acceptance ratio method <A HREF = "#Bennet">(Bennet)</A>, which can be implemented
-by calculating the potential energy differences with &delta; = 1.0 on
-both the forward and reverse routes:
-</P>
-<CENTER><IMG SRC = "Eqs/compute_fep_bar.jpg">
-</CENTER>
-<P>The value of the free energy difference is determined by numerical
-root finding to establish the equality.
-</P>
-<P>Concerning the choice of how the atomic parameters are perturbed in
+the derivative of the potential energy with respect to &amp;lambda;:</p>
+<img alt="_images/compute_fep_ti.jpg" class="align-center" src="_images/compute_fep_ti.jpg" />
+<p>Another technique to calculate free energy differences is the
+acceptance ratio method <a class="reference internal" href="#bennet"><span>(Bennet)</span></a>, which can be implemented
+by calculating the potential energy differences with &amp;delta; = 1.0 on
+both the forward and reverse routes:</p>
+<img alt="_images/compute_fep_bar.jpg" class="align-center" src="_images/compute_fep_bar.jpg" />
+<p>The value of the free energy difference is determined by numerical
+root finding to establish the equality.</p>
+<p>Concerning the choice of how the atomic parameters are perturbed in
 order to setup an alchemical transformation route, several strategies
 are available, such as single-topology or double-topology strategies
-<A HREF = "#Pearlman">(Pearlman)</A>. The latter does not require modification of
-bond lengths, angles or other internal coordinates.
-</P>
-<P>IMPORTANT NOTES: This compute command does not take kinetic energy
+<a class="reference internal" href="#pearlman"><span>(Pearlman)</span></a>. The latter does not require modification of
+bond lengths, angles or other internal coordinates.</p>
+<p>IMPORTANT NOTES: This compute command does not take kinetic energy
 into account, therefore the masses of the particles should not be
 modified between the reference and perturbed states, or along the
 alchemical transformation route.  This compute command does not change
-bond lengths or other internal coordinates <A HREF = "#BoreschKarplus">(Boresch,
-Karplus)</A>.
-</P>
-<HR>
-
-<P>The <I>pair</I> attribute enables various parameters of potentials defined
-by the <A HREF = "pair_style.html">pair_style</A> and <A HREF = "pair_coeff.html">pair_coeff</A>
-commands to be changed, if the pair style supports it.
-</P>
-<P>The <I>pstyle</I> argument is the name of the pair style. For example,
-<I>pstyle</I> could be specified as "lj/cut".  The <I>pparam</I> argument is the
+bond lengths or other internal coordinates <a class="reference internal" href="#boreschkarplus"><span>(Boresch, Karplus)</span></a>.</p>
+<hr class="docutils" />
+<p>The <em>pair</em> attribute enables various parameters of potentials defined
+by the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> and <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>
+commands to be changed, if the pair style supports it.</p>
+<p>The <em>pstyle</em> argument is the name of the pair style. For example,
+<em>pstyle</em> could be specified as &#8220;lj/cut&#8221;.  The <em>pparam</em> argument is the
 name of the parameter to change.  This is a (non-exclusive) list of
 pair styles and parameters that can be used with this compute.  See
 the doc pages for individual pair styles and their energy formulas for
-the meaning of these parameters:
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD ><A HREF = "pair_lj.html">lj/cut</A></TD><TD > epsilon,sigma</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_lj.html">lj/cut/coul/cut</A></TD><TD > epsilon,sigma</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_lj.html">lj/cut/coul/long</A></TD><TD > epsilon,sigma</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_lj_soft.html">lj/cut/soft</A></TD><TD > epsilon,sigma,lambda</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_lj_soft.html">coul/cut/soft</A></TD><TD > lambda</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_lj_soft.html">coul/long/soft</A></TD><TD > lambda</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_lj_soft.html">lj/cut/coul/cut/soft</A></TD><TD > epsilon,sigma,lambda</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_lj_soft.html">lj/cut/coul/long/soft</A></TD><TD > epsilon,sigma,lambda</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_lj_soft.html">lj/cut/tip4p/long/soft</A></TD><TD > epsilon,sigma,lambda</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_lj_soft.html">tip4p/long/soft</A></TD><TD > lambda</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_lj_soft.html">lj/charmm/coul/long/soft</A></TD><TD > epsilon,sigma,lambda</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_born.html">born</A></TD><TD > a,b,c</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_buck.html">buck</A></TD><TD > a,c </TD><TD > type pairs 
-</TD></TR></TABLE></DIV>
-
-<P>Note that it is easy to add new potentials and their parameters to
+the meaning of these parameters:</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="59%" />
+<col width="27%" />
+<col width="15%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td><a class="reference internal" href="pair_lj.html"><em>lj/cut</em></a></td>
+<td>epsilon,sigma</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_lj.html"><em>lj/cut/coul/cut</em></a></td>
+<td>epsilon,sigma</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_lj.html"><em>lj/cut/coul/long</em></a></td>
+<td>epsilon,sigma</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_lj_soft.html"><em>lj/cut/soft</em></a></td>
+<td>epsilon,sigma,lambda</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_lj_soft.html"><em>coul/cut/soft</em></a></td>
+<td>lambda</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_lj_soft.html"><em>coul/long/soft</em></a></td>
+<td>lambda</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_lj_soft.html"><em>lj/cut/coul/cut/soft</em></a></td>
+<td>epsilon,sigma,lambda</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_lj_soft.html"><em>lj/cut/coul/long/soft</em></a></td>
+<td>epsilon,sigma,lambda</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_lj_soft.html"><em>lj/cut/tip4p/long/soft</em></a></td>
+<td>epsilon,sigma,lambda</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_lj_soft.html"><em>tip4p/long/soft</em></a></td>
+<td>lambda</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_lj_soft.html"><em>lj/charmm/coul/long/soft</em></a></td>
+<td>epsilon,sigma,lambda</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_born.html"><em>born</em></a></td>
+<td>a,b,c</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_buck.html"><em>buck</em></a></td>
+<td>a,c</td>
+<td>type pairs</td>
+</tr>
+</tbody>
+</table>
+<p>Note that it is easy to add new potentials and their parameters to
 this list.  All it typically takes is adding an extract() method to
-the pair_*.cpp file associated with the potential.
-</P>
-<P>Similar to the <A HREF = "pair_coeff.html">pair_coeff</A> command, I and J can be
+the pair_*.cpp file associated with the potential.</p>
+<p>Similar to the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command, I and J can be
 specified in one of two ways.  Explicit numeric values can be used for
-each, as in the 1st example above.  I <= J is required.  LAMMPS sets
+each, as in the 1st example above.  I &lt;= J is required.  LAMMPS sets
 the coefficients for the symmetric J,I interaction to the same
 values. A wild-card asterisk can be used in place of or in conjunction
 with the I,J arguments to set the coefficients for multiple pairs of
-atom types.  This takes the form "*" or "*n" or "n*" or "m*n".  If N =
+atom types.  This takes the form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N =
 the number of atom types, then an asterisk with no numeric values
 means all types from 1 to N.  A leading asterisk means all types from
 1 to n (inclusive).  A trailing asterisk means all types from n to N
 (inclusive).  A middle asterisk means all types from m to n
-(inclusive).  Note that only type pairs with I <= J are considered; if
-asterisks imply type pairs where J < I, they are ignored.
-</P>
-<P>If <A HREF = "pair_hybrid.html">pair_style hybrid or hybrid/overlay</A> is being
-used, then the <I>pstyle</I> will be a sub-style name.  You must specify
+(inclusive).  Note that only type pairs with I &lt;= J are considered; if
+asterisks imply type pairs where J &lt; I, they are ignored.</p>
+<p>If <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid or hybrid/overlay</em></a> is being
+used, then the <em>pstyle</em> will be a sub-style name.  You must specify
 I,J arguments that correspond to type pair values defined (via the
-<A HREF = "pair_coeff.html">pair_coeff</A> command) for that sub-style.
-</P>
-<P>The <I>v_name</I> argument for keyword <I>pair</I> is the name of an
-<A HREF = "variable.html">equal-style variable</A> which will be evaluated each time
+<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command) for that sub-style.</p>
+<p>The <em>v_name</em> argument for keyword <em>pair</em> is the name of an
+<a class="reference internal" href="variable.html"><em>equal-style variable</em></a> which will be evaluated each time
 this compute is invoked.  It should be specified as v_name, where name
-is the variable name.
-</P>
-<HR>
-
-<P>The <I>atom</I> attribute enables atom properties to be changed.  The
-<I>aparam</I> argument is the name of the parameter to change.  This is the
-current list of atom parameters that can be used with this compute:
-</P>
-<UL><LI>charge = charge on particle 
-</UL>
-<P>The <I>v_name</I> argument for keyword <I>pair</I> is the name of an
-<A HREF = "variable.html">equal-style variable</A> which will be evaluated each time
+is the variable name.</p>
+<hr class="docutils" />
+<p>The <em>atom</em> attribute enables atom properties to be changed.  The
+<em>aparam</em> argument is the name of the parameter to change.  This is the
+current list of atom parameters that can be used with this compute:</p>
+<ul class="simple">
+<li>charge = charge on particle</li>
+</ul>
+<p>The <em>v_name</em> argument for keyword <em>pair</em> is the name of an
+<a class="reference internal" href="variable.html"><em>equal-style variable</em></a> which will be evaluated each time
 this compute is invoked.  It should be specified as v_name, where name
-is the variable name.
-</P>
-<HR>
-
-<P>The <I>tail</I> keyword controls the calculation of the tail correction to
-"van der Waals" pair energies beyond the cutoff, if this has been
-activated via the <A HREF = "pair_modify.html">pair_modify</A> command. If the
+is the variable name.</p>
+<hr class="docutils" />
+<p>The <em>tail</em> keyword controls the calculation of the tail correction to
+&#8220;van der Waals&#8221; pair energies beyond the cutoff, if this has been
+activated via the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> command. If the
 perturbation is small, the tail contribution to the energy difference
-between the reference and perturbed systems should be negligible.
-</P>
-<P>If the keyword <I>volume</I> = <I>yes</I>, then the Boltzmann term is multiplied
+between the reference and perturbed systems should be negligible.</p>
+<p>If the keyword <em>volume</em> = <em>yes</em>, then the Boltzmann term is multiplied
 by the volume so that correct ensemble averaging can be performed over
-trajectories during which the volume fluctuates or changes <A HREF = "#AllenTildesley">(Allen and
-Tildesley)</A>:
-</P>
-<CENTER><IMG SRC = "Eqs/compute_fep_vol.jpg">
-</CENTER>
-<HR>
-
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global vector of length 3 which contains the
-energy difference (<I>U</I><sub>1</sub>-<I>U</I><sub>0</sub>) as c_ID[1], the
-Boltzmann factor exp(-(<I>U</I><sub>1</sub>-<I>U</I><sub>0</sub>)/<I>kT</I>), or
-<I>V</I>exp(-(<I>U</I><sub>1</sub>-<I>U</I><sub>0</sub>)/<I>kT</I>), as c_ID[2] and the
-volume of the simulation box <I>V</I> as c_ID[3]. <I>U</I><sub>1</sub> is the
+trajectories during which the volume fluctuates or changes <a class="reference internal" href="#allentildesley"><span>(Allen and Tildesley)</span></a>:</p>
+<img alt="_images/compute_fep_vol.jpg" class="align-center" src="_images/compute_fep_vol.jpg" />
+<hr class="docutils" />
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global vector of length 3 which contains the
+energy difference (<em>U*&lt;sub&gt;1&lt;/sub&gt;-*U*&lt;sub&gt;0&lt;/sub&gt;) as c_ID[1], the
+Boltzmann factor exp(-(*U*&lt;sub&gt;1&lt;/sub&gt;-*U*&lt;sub&gt;0&lt;/sub&gt;)/*kT</em>), or
+<em>V*exp(-(*U*&lt;sub&gt;1&lt;/sub&gt;-*U*&lt;sub&gt;0&lt;/sub&gt;)/*kT</em>), as c_ID[2] and the
+volume of the simulation box <em>V</em> as c_ID[3]. <a href="#id11"><span class="problematic" id="id12">*</span></a>U*&lt;sub&gt;1&lt;/sub&gt; is the
 pair potential energy obtained with the perturbed parameters and
-<I>U</I><sub>0</sub> is the pair potential energy obtained with the
+<a href="#id13"><span class="problematic" id="id14">*</span></a>U*&lt;sub&gt;0&lt;/sub&gt; is the pair potential energy obtained with the
 unperturbed parameters. The energies include kspace terms if these
-are used in the simulation.
-</P>
-<P>These output results can be used by any command that uses a global
-scalar or vector from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
-15</A> for an overview of LAMMPS output
-options. For example, the computed values can be averaged using <A HREF = "fix_ave_time.html">fix
-ave/time</A>.
-</P>
-<P>The values calculated by this compute are "extensive".
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This compute is distributed as the USER-FEP package.  It is only
-enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_adapt_fep.html">fix adapt/fep</A>, <A HREF = "fix_ave_time.html">fix ave/time</A>,
-<A HREF = "pair_lj_soft_coul_soft.txt">pair_lj_soft_coul_soft</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are <I>tail</I> = <I>no</I>, <I>volume</I> = <I>no</I>.
-</P>
-<HR>
+are used in the simulation.</p>
+<p>These output results can be used by any command that uses a global
+scalar or vector from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
+options. For example, the computed values can be averaged using <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>.</p>
+<p>The values calculated by this compute are &#8220;extensive&#8221;.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This compute is distributed as the USER-FEP package.  It is only
+enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_adapt_fep.html"><em>fix adapt/fep</em></a>, <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>,
+<a class="reference external" href="pair_lj_soft_coul_soft.txt">pair_lj_soft_coul_soft</a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are <em>tail</em> = <em>no</em>, <em>volume</em> = <em>no</em>.</p>
+<hr class="docutils" />
+<p id="pearlman"><strong>(Pearlman)</strong> Pearlman, J Chem Phys, 98, 1487 (1994)</p>
+<p id="mezei"><strong>(Mezei)</strong> Mezei, J Chem Phys, 86, 7084 (1987)</p>
+<p id="bennet"><strong>(Bennet)</strong> Bennet, J Comput Phys, 22, 245 (1976)</p>
+<p id="boreschkarplus"><strong>(BoreschKarplus)</strong> Boresch and Karplus, J Phys Chem A, 103, 103 (1999)</p>
+<p id="allentildesley"><strong>(AllenTildesley)</strong> Allen and Tildesley, Computer Simulation of
+Liquids, Oxford University Press (1987)</p>
+</div>
+</div>
 
-<A NAME = "Pearlman"></A>
 
-<P><B>(Pearlman)</B> Pearlman, J Chem Phys, 98, 1487 (1994)
-</P>
-<A NAME = "Mezei"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Mezei)</B> Mezei, J Chem Phys, 86, 7084 (1987)
-</P>
-<A NAME = "Bennet"></A>
+  <hr/>
 
-<P><B>(Bennet)</B> Bennet, J Comput Phys, 22, 245 (1976)
-</P>
-<A NAME = "BoreschKarplus"></A>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
 
-<P><B>(BoreschKarplus)</B> Boresch and Karplus, J Phys Chem A, 103, 103 (1999)
-</P>
-<A NAME = "AllenTildesley"></A>
+</footer>
 
-<P><B>(AllenTildesley)</B> Allen and Tildesley, Computer Simulation of
-Liquids, Oxford University Press (1987)
-</P>
-</HTML>
+        </div>
+      </div>
+
+    </section>
+
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+  
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diff --git a/doc/compute_group_group.html b/doc/compute_group_group.html
index 268b1f68ca..8fb773e85d 100644
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-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>compute group/group command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID group/group group2-ID keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
-
-<LI>group/group = style name of this compute command 
-
-<LI>group2-ID = group ID of second (or same) group 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>pair</I> or <I>kspace</I> or <I>boundary</I> 
-
-<PRE>  <I>pair</I> value = <I>yes</I> or <I>no</I>
-  <I>kspace</I> value = <I>yes</I> or <I>no</I>
-  <I>boundary</I> value = <I>yes</I> or <I>no</I> 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 lower group/group upper
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+  <ul class="wy-breadcrumbs">
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+      
+    <li>compute group/group command</li>
+      <li class="wy-breadcrumbs-aside">
+        
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+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-group-group-command">
+<span id="index-0"></span><h1>compute group/group command<a class="headerlink" href="#compute-group-group-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID group/group group2-ID keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>group/group = style name of this compute command</li>
+<li>group2-ID = group ID of second (or same) group</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>pair</em> or <em>kspace</em> or <em>boundary</em></li>
+</ul>
+<pre class="literal-block">
+<em>pair</em> value = <em>yes</em> or <em>no</em>
+  <em>kspace</em> value = <em>yes</em> or <em>no</em>
+  <em>boundary</em> value = <em>yes</em> or <em>no</em>
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 lower group/group upper
 compute 1 lower group/group upper kspace yes
-compute mine fluid group/group wall 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the total energy and force
+compute mine fluid group/group wall
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the total energy and force
 interaction between two groups of atoms: the compute group and the
-specified group2.  The two groups can be the same.
-</P>
-<P>If the <I>pair</I> keyword is set to <I>yes</I>, which is the default, then the
+specified group2.  The two groups can be the same.</p>
+<p>If the <em>pair</em> keyword is set to <em>yes</em>, which is the default, then the
 the interaction energy will include a pair component which is defined
 as the pairwise energy between all pairs of atoms where one atom in
 the pair is in the first group and the other is in the second group.
 Likewise, the interaction force calculated by this compute will
 include the force on the compute group atoms due to pairwise
-interactions with atoms in the specified group2.
-</P>
-<P>If the <I>kspace</I> keyword is set to <I>yes</I>, which is not the default, and
-if a <A HREF = "kspace_style.html">kspace_style</A> is defined, then the interaction
+interactions with atoms in the specified group2.</p>
+<p>If the <em>kspace</em> keyword is set to <em>yes</em>, which is not the default, and
+if a <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> is defined, then the interaction
 energy will include a Kspace component which is the long-range
 Coulombic energy between all the atoms in the first group and all the
 atoms in the 2nd group.  Likewise, the interaction force calculated by
 this compute will include the force on the compute group atoms due to
-long-range Coulombic interactions with atoms in the specified group2.
-</P>
-<P>Normally the long-range Coulombic energy converges only when the net
+long-range Coulombic interactions with atoms in the specified group2.</p>
+<p>Normally the long-range Coulombic energy converges only when the net
 charge of the unit cell is zero.  However, one can assume the net
 charge of the system is neutralized by a uniform background plasma,
 and a correction to the system energy can be applied to reduce
-artifacts. For more information see <A HREF = "#Bogusz">(Bogusz)</A>.  If the
-<I>boundary</I> keyword is set to <I>yes</I>, which is the default, and <I>kspace</I>
+artifacts. For more information see <a class="reference internal" href="#bogusz"><span>(Bogusz)</span></a>.  If the
+<em>boundary</em> keyword is set to <em>yes</em>, which is the default, and <em>kspace</em>
 contributions are included, then this energy correction term will be
 added to the total group-group energy.  This correction term does not
 affect the force calculation and will be zero if one or both of the
 groups are charge neutral.  This energy correction term is the same as
-that included in the regular Ewald and PPPM routines.
-</P>
-<P>This compute does not calculate any bond or angle or dihedral or
-improper interactions between atoms in the two groups.
-</P>
-<HR>
-
-<P>The pairwise contributions to the group-group interactions are
+that included in the regular Ewald and PPPM routines.</p>
+<p>This compute does not calculate any bond or angle or dihedral or
+improper interactions between atoms in the two groups.</p>
+<hr class="docutils" />
+<p>The pairwise contributions to the group-group interactions are
 calculated by looping over a neighbor list.  The Kspace contribution
 to the group-group interactions require essentially the same amount of
 work (FFTs, Ewald summation) as computing long-range forces for the
 entire system.  Thus it can be costly to invoke this compute too
-frequently.
-</P>
-<P>If you desire a breakdown of the interactions into a pairwise and
+frequently.</p>
+<p>If you desire a breakdown of the interactions into a pairwise and
 Kspace component, simply invoke the compute twice with the appropriate
-yes/no settings for the <I>pair</I> and <I>kspace</I> keywords.  This is no more
-costly than using a single compute with both keywords set to <I>yes</I>.
+yes/no settings for the <em>pair</em> and <em>kspace</em> keywords.  This is no more
+costly than using a single compute with both keywords set to <em>yes</em>.
 The individual contributions can be summed in a
-<A HREF = "variable.html">variable</A> if desired.
-</P>
-<P>This <A HREF = "PDF/kspace.pdf">document</A> describes how the long-range
-group-group calculations are performed.
-</P>
-<HR>
-
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global scalar (the energy) and a global
+<a class="reference internal" href="variable.html"><em>variable</em></a> if desired.</p>
+<p>This <a class="reference external" href="PDF/kspace.pdf">document</a> describes how the long-range
+group-group calculations are performed.</p>
+<hr class="docutils" />
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar (the energy) and a global
 vector of length 3 (force), which can be accessed by indices 1-3.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>Both the scalar and vector values calculated by this compute are
-"extensive".  The scalar value will be in energy <A HREF = "units.html">units</A>.
-The vector values will be in force <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>Not all pair styles can be evaluated in a pairwise mode as required by
+vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>Both the scalar and vector values calculated by this compute are
+&#8220;extensive&#8221;.  The scalar value will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.
+The vector values will be in force <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>Not all pair styles can be evaluated in a pairwise mode as required by
 this compute.  For example, 3-body and other many-body potentials,
-such as <A HREF = "pair_tersoff.html">Tersoff</A> and
-<A HREF = "pair_sw.html">Stillinger-Weber</A> cannot be used.  <A HREF = "pair_eam.html">EAM</A>
+such as <a class="reference internal" href="pair_tersoff.html"><em>Tersoff</em></a> and
+<a class="reference internal" href="pair_sw.html"><em>Stillinger-Weber</em></a> cannot be used.  <a class="reference internal" href="pair_eam.html"><em>EAM</em></a>
 potentials only include the pair potential portion of the EAM
-interaction when used by this compute, not the embedding term.
-</P>
-<P>Not all Kspace styles support calculation of group/group interactions.
-The <I>ewald</I> and <I>pppm</I> styles do.
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are pair = yes, kspace = no, and boundary = yes.
-</P>
-<HR>
+interaction when used by this compute, not the embedding term.</p>
+<p>Not all Kspace styles support calculation of group/group interactions.
+The <em>ewald</em> and <em>pppm</em> styles do.</p>
+<p><strong>Related commands:</strong> none</p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are pair = yes, kspace = no, and boundary = yes.</p>
+<hr class="docutils" />
+<p id="bogusz">Bogusz et al, J Chem Phys, 108, 7070 (1998)</p>
+</div>
+</div>
 
-<A NAME = "Bogusz"></A>
 
-<P>Bogusz et al, J Chem Phys, 108, 7070 (1998)
-</P>
-</HTML>
+           </div>
+          </div>
+          <footer>
+  
+
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diff --git a/doc/compute_gyration.html b/doc/compute_gyration.html
index 8d0eed96f2..6f48993acb 100644
--- a/doc/compute_gyration.html
+++ b/doc/compute_gyration.html
@@ -1,78 +1,257 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute gyration command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID gyration 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>gyration = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 molecule gyration 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the radius of gyration Rg of the
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute gyration command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-gyration-command">
+<span id="index-0"></span><h1>compute gyration command<a class="headerlink" href="#compute-gyration-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID gyration
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>gyration = style name of this compute command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 molecule gyration
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the radius of gyration Rg of the
 group of atoms, including all effects due to atoms passing thru
-periodic boundaries.
-</P>
-<P>Rg is a measure of the size of the group of atoms, and is computed as
-the square root of the Rg^2 value in this formula
-</P>
-<CENTER><IMG SRC = "Eqs/compute_gyration.jpg">
-</CENTER>
-<P>where M is the total mass of the group, Rcm is the center-of-mass
-position of the group, and the sum is over all atoms in the group.
-</P>
-<P>A Rg^2 tensor, stored as a 6-element vector, is also calculated by
+periodic boundaries.</p>
+<p>Rg is a measure of the size of the group of atoms, and is computed as
+the square root of the Rg^2 value in this formula</p>
+<img alt="_images/compute_gyration.jpg" class="align-center" src="_images/compute_gyration.jpg" />
+<p>where M is the total mass of the group, Rcm is the center-of-mass
+position of the group, and the sum is over all atoms in the group.</p>
+<p>A Rg^2 tensor, stored as a 6-element vector, is also calculated by
 this compute.  The formula for the components of the tensor is the
 same as the above formula, except that (Ri - Rcm)^2 is replaced by
 (Rix - Rcmx) * (Riy - Rcmy) for the xy component, etc.  The 6
 components of the vector are ordered xx, yy, zz, xy, xz, yz.  Note
 that unlike the scalar Rg, each of the 6 values of the tensor is
-effectively a "squared" value, since the cross-terms may be negative
-and taking a sqrt() would be invalid.
-</P>
-<P>IMPORTANT NOTE: The coordinates of an atom contribute to Rg in
-"unwrapped" form, by using the image flags associated with each atom.
-See the <A HREF = "dump.html">dump custom</A> command for a discussion of
-"unwrapped" coordinates.  See the Atoms section of the
-<A HREF = "read_data.html">read_data</A> command for a discussion of image flags and
+effectively a &#8220;squared&#8221; value, since the cross-terms may be negative
+and taking a sqrt() would be invalid.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The coordinates of an atom contribute to Rg in
+&#8220;unwrapped&#8221; form, by using the image flags associated with each atom.
+See the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command for a discussion of
+&#8220;unwrapped&#8221; coordinates.  See the Atoms section of the
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command for a discussion of image flags and
 how they are set for each atom.  You can reset the image flags
-(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
-image</A> command.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global scalar (Rg) and a global vector of
+(e.g. to 0) before invoking this compute by using the <a class="reference internal" href="set.html"><em>set image</em></a> command.</p>
+</div>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar (Rg) and a global vector of
 length 6 (Rg^2 tensor), which can be accessed by indices 1-6.  These
 values can be used by any command that uses a global scalar value or
-vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
-15</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The scalar and vector values calculated by this compute are
-"intensive".  The scalar and vector values will be in distance and
-distance^2 <A HREF = "units.html">units</A> respectively.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_gyration_chunk.html">compute gyration/chunk</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The scalar and vector values calculated by this compute are
+&#8220;intensive&#8221;.  The scalar and vector values will be in distance and
+distance^2 <a class="reference internal" href="units.html"><em>units</em></a> respectively.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_gyration_chunk.html"><em>compute gyration/chunk</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
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\ No newline at end of file
diff --git a/doc/compute_gyration_chunk.html b/doc/compute_gyration_chunk.html
index 61f391f8ff..8caa7251a0 100644
--- a/doc/compute_gyration_chunk.html
+++ b/doc/compute_gyration_chunk.html
@@ -1,122 +1,288 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>compute gyration/chunk command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID gyration/chunk chunkID keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
-
-<LI>gyration/chunk = style name of this compute command 
-
-<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>tensor</I> 
-
-<PRE>  <I>tensor</I> value = none 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 molecule gyration/chunk molchunk
-compute 2 molecule gyration/chunk molchunk tensor 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the radius of gyration Rg for
-multiple chunks of atoms. 
-</P>
-<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command, which assigns each atom
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute gyration/chunk command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-gyration-chunk-command">
+<span id="index-0"></span><h1>compute gyration/chunk command<a class="headerlink" href="#compute-gyration-chunk-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID gyration/chunk chunkID keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>gyration/chunk = style name of this compute command</li>
+<li>chunkID = ID of <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>tensor</em></li>
+</ul>
+<pre class="literal-block">
+<em>tensor</em> value = none
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 molecule gyration/chunk molchunk
+compute 2 molecule gyration/chunk molchunk tensor
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the radius of gyration Rg for
+multiple chunks of atoms.</p>
+<p>In LAMMPS, chunks are collections of atoms defined by a <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
 as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
-23</A> for details of how chunks can be
+molecule or atoms in a spatial bin.  See the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> doc page and &#8220;<a class="reference internal" href="Section_howto.html#howto-23"><span>Section_howto 23</span></a> for details of how chunks can be
 defined and examples of how they can be used to measure properties of
-a system.
-</P>
-<P>This compute calculates the radius of gyration Rg for each chunk,
+a system.</p>
+<p>This compute calculates the radius of gyration Rg for each chunk,
 which includes all effects due to atoms passing thru periodic
-boundaries.
-</P>
-<P>Rg is a measure of the size of a chunk, and is computed by this
-formula
-</P>
-<CENTER><IMG SRC = "Eqs/compute_gyration.jpg">
-</CENTER>
-<P>where M is the total mass of the chunk, Rcm is the center-of-mass
+boundaries.</p>
+<p>Rg is a measure of the size of a chunk, and is computed by this
+formula</p>
+<img alt="_images/compute_gyration.jpg" class="align-center" src="_images/compute_gyration.jpg" />
+<p>where M is the total mass of the chunk, Rcm is the center-of-mass
 position of the chunk, and the sum is over all atoms in the
-chunk.
-</P>
-<P>Note that only atoms in the specified group contribute to the
-calculation.  The <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command
+chunk.</p>
+<p>Note that only atoms in the specified group contribute to the
+calculation.  The <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command
 defines its own group; atoms will have a chunk ID = 0 if they are not
 in that group, signifying they are not assigned to a chunk, and will
 thus also not contribute to this calculation.  You can specify the
-"all" group for this command if you simply want to include atoms with
-non-zero chunk IDs.
-</P>
-<P>If the <I>tensor</I> keyword is specified, then the scalar Rg value is not
+&#8220;all&#8221; group for this command if you simply want to include atoms with
+non-zero chunk IDs.</p>
+<p>If the <em>tensor</em> keyword is specified, then the scalar Rg value is not
 calculated, but an Rg tensor is instead calculated for each chunk.
 The formula for the components of the tensor is the same as the above
 formula, except that (Ri - Rcm)^2 is replaced by (Rix - Rcmx) * (Riy -
 Rcmy) for the xy component, etc.  The 6 components of the tensor are
-ordered xx, yy, zz, xy, xz, yz.
-</P>
-<P>IMPORTANT NOTE: The coordinates of an atom contribute to Rg in
-"unwrapped" form, by using the image flags associated with each atom.
-See the <A HREF = "dump.html">dump custom</A> command for a discussion of
-"unwrapped" coordinates.  See the Atoms section of the
-<A HREF = "read_data.html">read_data</A> command for a discussion of image flags and
+ordered xx, yy, zz, xy, xz, yz.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The coordinates of an atom contribute to Rg in
+&#8220;unwrapped&#8221; form, by using the image flags associated with each atom.
+See the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command for a discussion of
+&#8220;unwrapped&#8221; coordinates.  See the Atoms section of the
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command for a discussion of image flags and
 how they are set for each atom.  You can reset the image flags
-(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
-image</A> command.
-</P>
-<P>The simplest way to output the results of the compute gyration/chunk
-calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
-command, for example:
-</P>
-<PRE>compute cc1 all chunk/atom molecule
+(e.g. to 0) before invoking this compute by using the <a class="reference internal" href="set.html"><em>set image</em></a> command.</p>
+</div>
+<p>The simplest way to output the results of the compute gyration/chunk
+calculation to a file is to use the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>
+command, for example:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute cc1 all chunk/atom molecule
 compute myChunk all gyration/chunk cc1
-fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
-</PRE>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global vector if the <I>tensor</I> keyword is not
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector
+</pre></div>
+</div>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global vector if the <em>tensor</em> keyword is not
 specified and a global array if it is.  The length of the vector or
-number of rows in the array = the number of chunks <I>Nchunk</I> as
-calculated by the specified <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command.  If the <I>tensor</I> keyword
+number of rows in the array = the number of chunks <em>Nchunk</em> as
+calculated by the specified <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.  If the <em>tensor</em> keyword
 is specified, the global array has 6 columns.  The vector or array can
 be accessed by any command that uses global values from a compute as
-input.  See <A HREF = "Section_howto.html#howto_15">this section</A> for an overview
-of LAMMPS output options.
-</P>
-<P>All the vector or array values calculated by this compute are
-"intensive".  The vector or array values will be in distance
-<A HREF = "units.html">units</A>, since they are the square root of values
-represented by the formula above.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><A HREF = "compute_gyration.html">compute gyration</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview
+of LAMMPS output options.</p>
+<p>All the vector or array values calculated by this compute are
+&#8220;intensive&#8221;.  The vector or array values will be in distance
+<a class="reference internal" href="units.html"><em>units</em></a>, since they are the square root of values
+represented by the formula above.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+<p><strong>Related commands:</strong> none</p>
+<p><a class="reference internal" href="compute_gyration.html"><em>compute gyration</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
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+++ b/doc/compute_heat_flux.html
@@ -1,175 +1,288 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
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-
-
-<HR>
-
-<H3>compute heat/flux command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID heat/flux ke-ID pe-ID stress-ID 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>heat/flux = style name of this compute command
-<LI>ke-ID = ID of a compute that calculates per-atom kinetic energy
-<LI>pe-ID = ID of a compute that calculates per-atom potential energy
-<LI>stress-ID = ID of a compute that calculates per-atom stress 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute myFlux all heat/flux myKE myPE myStress 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the heat flux vector based on
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute heat/flux command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-heat-flux-command">
+<span id="index-0"></span><h1>compute heat/flux command<a class="headerlink" href="#compute-heat-flux-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID heat/flux ke-ID pe-ID stress-ID
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>heat/flux = style name of this compute command</li>
+<li>ke-ID = ID of a compute that calculates per-atom kinetic energy</li>
+<li>pe-ID = ID of a compute that calculates per-atom potential energy</li>
+<li>stress-ID = ID of a compute that calculates per-atom stress</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute myFlux all heat/flux myKE myPE myStress
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the heat flux vector based on
 contributions from atoms in the specified group.  This can be used by
 itself to measure the heat flux into or out of a reservoir of atoms,
-or to calculate a thermal conductivity using the Green-Kubo formalism.
-</P>
-<P>See the <A HREF = "fix_thermal_conductivity.html">fix thermal/conductivity</A>
+or to calculate a thermal conductivity using the Green-Kubo formalism.</p>
+<p>See the <a class="reference internal" href="fix_thermal_conductivity.html"><em>fix thermal/conductivity</em></a>
 command for details on how to compute thermal conductivity in an
-alternate way, via the Muller-Plathe method.  See the <A HREF = "fix_heat.html">fix
-heat</A> command for a way to control the heat added or
-subtracted to a group of atoms.
-</P>
-<P>The compute takes three arguments which are IDs of other
-<A HREF = "compute.html">computes</A>.  One calculates per-atom kinetic energy
-(<I>ke-ID</I>), one calculates per-atom potential energy (<I>pe-ID)</I>, and the
-third calcualtes per-atom stress (<I>stress-ID</I>).  These should be
+alternate way, via the Muller-Plathe method.  See the <a class="reference internal" href="fix_heat.html"><em>fix heat</em></a> command for a way to control the heat added or
+subtracted to a group of atoms.</p>
+<p>The compute takes three arguments which are IDs of other
+<a class="reference internal" href="compute.html"><em>computes</em></a>.  One calculates per-atom kinetic energy
+(<em>ke-ID</em>), one calculates per-atom potential energy (<em>pe-ID)</em>, and the
+third calcualtes per-atom stress (<em>stress-ID</em>).  These should be
 defined for the same group used by compute heat/flux, though LAMMPS
-does not check for this.
-</P>
-<P>The Green-Kubo formulas relate the ensemble average of the
-auto-correlation of the heat flux J to the thermal conductivity kappa:
-</P>
-<CENTER><IMG SRC = "Eqs/heat_flux_J.jpg">
-</CENTER>
-<CENTER><IMG SRC = "Eqs/heat_flux_k.jpg">
-</CENTER>
-<P>Ei in the first term of the equation for J is the per-atom energy
-(potential and kinetic).  This is calculated by the computes <I>ke-ID</I>
-and <I>pe-ID</I>.  Si in the second term of the equation for J is the
-per-atom stress tensor calculated by the compute <I>stress-ID</I>.  The
+does not check for this.</p>
+<p>The Green-Kubo formulas relate the ensemble average of the
+auto-correlation of the heat flux J to the thermal conductivity kappa:</p>
+<img alt="_images/heat_flux_J.jpg" class="align-center" src="_images/heat_flux_J.jpg" />
+<img alt="_images/heat_flux_k.jpg" class="align-center" src="_images/heat_flux_k.jpg" />
+<p>Ei in the first term of the equation for J is the per-atom energy
+(potential and kinetic).  This is calculated by the computes <em>ke-ID</em>
+and <em>pe-ID</em>.  Si in the second term of the equation for J is the
+per-atom stress tensor calculated by the compute <em>stress-ID</em>.  The
 tensor multiplies Vi as a 3x3 matrix-vector multiply to yield a
 vector.  Note that as discussed below, the 1/V scaling factor in the
 equation for J is NOT included in the calculation performed by this
 compute; you need to add it for a volume appropriate to the atoms
-included in the calculation.
-</P>
-<P>IMPORTANT NOTE: The <A HREF = "compute_pe_atom.html">compute pe/atom</A> and
-<A HREF = "compute_stress_atom.html">compute stress/atom</A> commands have options
+included in the calculation.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The <a class="reference internal" href="compute_pe_atom.html"><em>compute pe/atom</em></a> and
+<a class="reference internal" href="compute_stress_atom.html"><em>compute stress/atom</em></a> commands have options
 for which terms to include in their calculation (pair, bond, etc).
 The heat flux calculation will thus include exactly the same terms.
-Normally you should use <A HREF = "compute_stress_atom.html">compute stress/atom
-virial</A> so as not to include a kinetic energy
-term in the heat flux.
-</P>
-<P>This compute calculates 6 quantities and stores them in a 6-component
+Normally you should use <a class="reference internal" href="compute_stress_atom.html"><em>compute stress/atom virial</em></a> so as not to include a kinetic energy
+term in the heat flux.</p>
+</div>
+<p>This compute calculates 6 quantities and stores them in a 6-component
 vector.  The first 3 components are the x, y, z components of the full
 heat flux vector, i.e. (Jx, Jy, Jz).  The next 3 components are the x,
 y, z components of just the convective portion of the flux, i.e. the
-first term in the equation for J above.
-</P>
-<HR>
-
-<P>The heat flux can be output every so many timesteps (e.g. via the
-<A HREF = "thermo_style.html">thermo_style custom</A> command).  Then as a
+first term in the equation for J above.</p>
+<hr class="docutils" />
+<p>The heat flux can be output every so many timesteps (e.g. via the
+<a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command).  Then as a
 post-processing operation, an autocorrelation can be performed, its
-integral estimated, and the Green-Kubo formula above evaluated.
-</P>
-<P>The <A HREF = "fix_ave_correlate.html">fix ave/correlate</A> command can calclate
+integral estimated, and the Green-Kubo formula above evaluated.</p>
+<p>The <a class="reference internal" href="fix_ave_correlate.html"><em>fix ave/correlate</em></a> command can calclate
 the autocorrelation.  The trap() function in the
-<A HREF = "variable.html">variable</A> command can calculate the integral.
-</P>
-<P>An example LAMMPS input script for solid Ar is appended below.  The
-result should be: average conductivity ~0.29 in W/mK.
-</P>
-<HR>
-
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global vector of length 6 (total heat flux
+<a class="reference internal" href="variable.html"><em>variable</em></a> command can calculate the integral.</p>
+<p>An example LAMMPS input script for solid Ar is appended below.  The
+result should be: average conductivity ~0.29 in W/mK.</p>
+<hr class="docutils" />
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global vector of length 6 (total heat flux
 vector, followed by convective heat flux vector), which can be
 accessed by indices 1-6.  These values can be used by any command that
-uses global vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The vector values calculated by this compute are "extensive", meaning
+uses global vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The vector values calculated by this compute are &#8220;extensive&#8221;, meaning
 they scale with the number of atoms in the simulation.  They can be
 divided by the appropriate volume to get a flux, which would then be
-an "intensive" value, meaning independent of the number of atoms in
-the simulation.  Note that if the compute is "all", then the
+an &#8220;intensive&#8221; value, meaning independent of the number of atoms in
+the simulation.  Note that if the compute is &#8220;all&#8221;, then the
 appropriate volume to divide by is the simulation box volume.
 However, if a sub-group is used, it should be the volume containing
-those atoms.
-</P>
-<P>The vector values will be in energy*velocity <A HREF = "units.html">units</A>.  Once
+those atoms.</p>
+<p>The vector values will be in energy*velocity <a class="reference internal" href="units.html"><em>units</em></a>.  Once
 divided by a volume the units will be that of flux, namely
-energy/area/time <A HREF = "units.html">units</A>
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_thermal_conductivity.html">fix thermal/conductivity</A>,
-<A HREF = "fix_ave_correlate.html">fix ave/correlate</A>,
-<A HREF = "variable.html">variable</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
-
-<PRE># Sample LAMMPS input script for thermal conductivity of solid Ar 
-</PRE>
-<PRE>units       real
+energy/area/time <a class="reference internal" href="units.html"><em>units</em></a></p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_thermal_conductivity.html"><em>fix thermal/conductivity</em></a>,
+<a class="reference internal" href="fix_ave_correlate.html"><em>fix ave/correlate</em></a>,
+<a class="reference internal" href="variable.html"><em>variable</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<div class="highlight-python"><div class="highlight"><pre><span class="c"># Sample LAMMPS input script for thermal conductivity of solid Ar</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>units       real
 variable    T equal 70
 variable    V equal vol
 variable    dt equal 4.0
 variable    p equal 200     # correlation length
 variable    s equal 10      # sample interval
-variable    d equal $p*$s   # dump interval 
-</PRE>
-<PRE># convert from LAMMPS real units to SI 
-</PRE>
-<PRE>variable    kB equal 1.3806504e-23    # [J/K] Boltzmann
+variable    d equal $p*$s   # dump interval
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre><span class="c"># convert from LAMMPS real units to SI</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>variable    kB equal 1.3806504e-23    # [J/K] Boltzmann
 variable    kCal2J equal 4186.0/6.02214e23
 variable    A2m equal 1.0e-10
 variable    fs2s equal 1.0e-15
-variable    convert equal ${kCal2J}*${kCal2J}/${fs2s}/${A2m} 
-</PRE>
-<PRE># setup problem 
-</PRE>
-<PRE>dimension    3
+variable    convert equal ${kCal2J}*${kCal2J}/${fs2s}/${A2m}
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre><span class="c"># setup problem</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>dimension    3
 boundary     p p p
 lattice      fcc 5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
 region       box block 0 4 0 4 0 4
 create_box   1 box
 create_atoms 1 box
-mass	     1 39.948
+mass      1 39.948
 pair_style   lj/cut 13.0
 pair_coeff   * * 0.2381 3.405
 timestep     ${dt}
-thermo	     $d 
-</PRE>
-<PRE># equilibration and thermalization 
-</PRE>
-<PRE>velocity     all create $T 102486 mom yes rot yes dist gaussian
+thermo            $d
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre><span class="c"># equilibration and thermalization</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>velocity     all create $T 102486 mom yes rot yes dist gaussian
 fix          NVT all nvt temp $T $T 10 drag 0.2
-run          8000 
-</PRE>
-<PRE># thermal conductivity calculation, switch to NVE if desired 
-</PRE>
-<PRE>#unfix       NVT
-#fix         NVE all nve 
-</PRE>
-<PRE>reset_timestep 0
+run          8000
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre><span class="c"># thermal conductivity calculation, switch to NVE if desired</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre><span class="c">#unfix       NVT</span>
+<span class="c">#fix         NVE all nve</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>reset_timestep 0
 compute      myKE all ke/atom
 compute      myPE all pe/atom
 compute      myStress all stress/atom NULL virial
@@ -177,7 +290,7 @@ compute      flux all heat/flux myKE myPE myStress
 variable     Jx equal c_flux[1]/vol
 variable     Jy equal c_flux[2]/vol
 variable     Jz equal c_flux[3]/vol
-fix          JJ all ave/correlate $s $p $d &
+fix          JJ all ave/correlate $s $p $d &amp;
              c_flux[1] c_flux[2] c_flux[3] type auto file J0Jt.dat ave running
 variable     scale equal ${convert}/${kB}/$T/$T/$V*$s*${dt}
 variable     k11 equal trap(f_JJ[3])*${scale}
@@ -187,6 +300,72 @@ thermo_style custom step temp v_Jx v_Jy v_Jz v_k11 v_k22 v_k33
 run          100000
 variable     k equal (v_k11+v_k22+v_k33)/3.0
 variable     ndens equal count(all)/vol
-print        "average conductivity: $k[W/mK] @ $T K, ${ndens} /A^3" 
-</PRE>
-</HTML>
+print        &quot;average conductivity: $k[W/mK] @ $T K, ${ndens} /A^3&quot;
+</pre></div>
+</div>
+</div>
+</div>
+
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diff --git a/doc/compute_improper_local.html b/doc/compute_improper_local.html
index cdf58f1b6e..d331fd9c3e 100644
--- a/doc/compute_improper_local.html
+++ b/doc/compute_improper_local.html
@@ -1,79 +1,253 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>compute improper/local command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID improper/local input1 input2 ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
-
-<LI>improper/local = style name of this compute command 
-
-<LI>one or more keywords may be appended 
-
-<LI>keyword = <I>chi</I> 
-
-<PRE>  <I>chi</I> = tabulate improper angles 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all improper/local chi 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates properties of individual improper
+      
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+        <div class="rst-content">
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+            <a href="Section_commands.html#comm">Commands</a>
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+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-improper-local-command">
+<span id="index-0"></span><h1>compute improper/local command<a class="headerlink" href="#compute-improper-local-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID improper/local input1 input2 ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>improper/local = style name of this compute command</li>
+<li>one or more keywords may be appended</li>
+<li>keyword = <em>chi</em></li>
+</ul>
+<pre class="literal-block">
+<em>chi</em> = tabulate improper angles
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all improper/local chi
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates properties of individual improper
 interactions.  The number of datums generated, aggregated across all
 processors, equals the number of impropers in the system, modified by
-the group parameter as explained below.
-</P>
-<P>The local data stored by this command is generated by looping over all
+the group parameter as explained below.</p>
+<p>The local data stored by this command is generated by looping over all
 the atoms owned on a processor and their impropers.  An improper will
 only be included if all 4 atoms in the improper are in the specified
-compute group.
-</P>
-<P>Note that as atoms migrate from processor to processor, there will be
+compute group.</p>
+<p>Note that as atoms migrate from processor to processor, there will be
 no consistent ordering of the entries within the local vector or array
 from one timestep to the next.  The only consistency that is
 guaranteed is that the ordering on a particular timestep will be the
 same for local vectors or arrays generated by other compute commands.
-For example, improper output from the <A HREF = "compute_property_local.html">compute
-property/local</A> command can be combined
-with data from this command and output by the <A HREF = "dump.html">dump local</A>
-command in a consistent way.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a local vector or local array depending on the
+For example, improper output from the <a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a> command can be combined
+with data from this command and output by the <a class="reference internal" href="dump.html"><em>dump local</em></a>
+command in a consistent way.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a local vector or local array depending on the
 number of keywords.  The length of the vector or number of rows in the
 array is the number of impropers.  If a single keyword is specified, a
 local vector is produced.  If two or more keywords are specified, a
 local array is produced where the number of columns = the number of
 keywords.  The vector or array can be accessed by any command that
-uses local values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The output for <I>chi</I> will be in degrees.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dump.html">dump local</A>, <A HREF = "compute_property_local.html">compute
-property/local</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+uses local values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The output for <em>chi</em> will be in degrees.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dump.html"><em>dump local</em></a>, <a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
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+        };
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+</html>
\ No newline at end of file
diff --git a/doc/compute_inertia_chunk.html b/doc/compute_inertia_chunk.html
index 9b131c32a0..1eb41c32f1 100644
--- a/doc/compute_inertia_chunk.html
+++ b/doc/compute_inertia_chunk.html
@@ -1,93 +1,269 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
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+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
+  <title>compute inertia/chunk command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>compute inertia/chunk command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID inertia/chunk chunkID 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>inertia/chunk = style name of this compute command
-<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 fluid inertia/chunk molchunk 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the inertia tensor for multiple
-chunks of atoms. 
-</P>
-<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command, which assigns each atom
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
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+      
+    <li>compute inertia/chunk command</li>
+      <li class="wy-breadcrumbs-aside">
+        
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+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
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+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-inertia-chunk-command">
+<span id="index-0"></span><h1>compute inertia/chunk command<a class="headerlink" href="#compute-inertia-chunk-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID inertia/chunk chunkID
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>inertia/chunk = style name of this compute command</li>
+<li>chunkID = ID of <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 fluid inertia/chunk molchunk
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the inertia tensor for multiple
+chunks of atoms.</p>
+<p>In LAMMPS, chunks are collections of atoms defined by a <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
 as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
-23</A> for details of how chunks can be
+molecule or atoms in a spatial bin.  See the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> doc page and &#8220;<a class="reference internal" href="Section_howto.html#howto-23"><span>Section_howto 23</span></a> for details of how chunks can be
 defined and examples of how they can be used to measure properties of
-a system.
-</P>
-<P>This compute calculates the 6 components of the symmetric intertia
+a system.</p>
+<p>This compute calculates the 6 components of the symmetric intertia
 tensor for each chunk, ordered Ixx,Iyy,Izz,Ixy,Iyz,Ixz.  The
 calculation includes all effects due to atoms passing thru periodic
-boundaries.
-</P>
-<P>Note that only atoms in the specified group contribute to the
-calculation.  The <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command
+boundaries.</p>
+<p>Note that only atoms in the specified group contribute to the
+calculation.  The <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command
 defines its own group; atoms will have a chunk ID = 0 if they are not
 in that group, signifying they are not assigned to a chunk, and will
 thus also not contribute to this calculation.  You can specify the
-"all" group for this command if you simply want to include atoms with
-non-zero chunk IDs.
-</P>
-<P>IMPORTANT NOTE: The coordinates of an atom contribute to the chunk's
-inertia tensor in "unwrapped" form, by using the image flags
-associated with each atom.  See the <A HREF = "dump.html">dump custom</A> command
-for a discussion of "unwrapped" coordinates.  See the Atoms section of
-the <A HREF = "read_data.html">read_data</A> command for a discussion of image flags
+&#8220;all&#8221; group for this command if you simply want to include atoms with
+non-zero chunk IDs.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The coordinates of an atom contribute to the chunk&#8217;s
+inertia tensor in &#8220;unwrapped&#8221; form, by using the image flags
+associated with each atom.  See the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command
+for a discussion of &#8220;unwrapped&#8221; coordinates.  See the Atoms section of
+the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command for a discussion of image flags
 and how they are set for each atom.  You can reset the image flags
-(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
-image</A> command.
-</P>
-<P>The simplest way to output the results of the compute inertia/chunk
-calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
-command, for example:
-</P>
-<PRE>compute cc1 all chunk/atom molecule
+(e.g. to 0) before invoking this compute by using the <a class="reference internal" href="set.html"><em>set image</em></a> command.</p>
+</div>
+<p>The simplest way to output the results of the compute inertia/chunk
+calculation to a file is to use the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>
+command, for example:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute cc1 all chunk/atom molecule
 compute myChunk all inertia/chunk cc1
-fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
-</PRE>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global array where the number of rows = the
-number of chunks <I>Nchunk</I> as calculated by the specified <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command.  The number of columns =
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector
+</pre></div>
+</div>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global array where the number of rows = the
+number of chunks <em>Nchunk</em> as calculated by the specified <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.  The number of columns =
 6 for the 6 components of the inertia tensor for each chunk, ordered
 as listed above.  These values can be accessed by any command that
-uses global array values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
-15</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The array values are "intensive".  The array values will be in
-mass*distance^2 <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "variable.html">variable inertia() function</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+uses global array values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The array values are &#8220;intensive&#8221;.  The array values will be in
+mass*distance^2 <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="variable.html"><em>variable inertia() function</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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diff --git a/doc/compute_ke.html b/doc/compute_ke.html
index 90497bec8d..2791c98109 100644
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+++ b/doc/compute_ke.html
@@ -1,64 +1,245 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>compute ke command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID ke 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>ke = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all ke 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the translational kinetic energy
-of a group of particles.
-</P>
-<P>The kinetic energy of each particle is computed as 1/2 m v^2, where m
-and v are the mass and velocity of the particle.
-</P>
-<P>There is a subtle difference between the quantity calculated by this
-compute and the kinetic energy calculated by the <I>ke</I> or <I>etotal</I>
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute ke command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-ke-command">
+<span id="index-0"></span><h1>compute ke command<a class="headerlink" href="#compute-ke-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID ke
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>ke = style name of this compute command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all ke
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the translational kinetic energy
+of a group of particles.</p>
+<p>The kinetic energy of each particle is computed as 1/2 m v^2, where m
+and v are the mass and velocity of the particle.</p>
+<p>There is a subtle difference between the quantity calculated by this
+compute and the kinetic energy calculated by the <em>ke</em> or <em>etotal</em>
 keyword used in thermodynamic output, as specified by the
-<A HREF = "thermo_style.html">thermo_style</A> command.  For this compute, kinetic
-energy is "translational" kinetic energy, calculated by the simple
-formula above.  For thermodynamic output, the <I>ke</I> keyword infers
+<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command.  For this compute, kinetic
+energy is &#8220;translational&#8221; kinetic energy, calculated by the simple
+formula above.  For thermodynamic output, the <em>ke</em> keyword infers
 kinetic energy from the temperature of the system with 1/2 Kb T of
 energy for each degree of freedom.  For the default temperature
-computation via the <A HREF = "compute_temp.html">compute temp</A> command, these
+computation via the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> command, these
 are the same.  But different computes that calculate temperature can
 subtract out different non-thermal components of velocity and/or
-include different degrees of freedom (translational, rotational, etc).
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global scalar (the summed KE).  This value
+include different degrees of freedom (translational, rotational, etc).</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar (the summed KE).  This value
 can be used by any command that uses a global scalar value from a
-compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A>
-for an overview of LAMMPS output options.
-</P>
-<P>The scalar value calculated by this compute is "extensive".  The
-scalar value will be in energy <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_erotate_sphere.html">compute erotate/sphere</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a>
+for an overview of LAMMPS output options.</p>
+<p>The scalar value calculated by this compute is &#8220;extensive&#8221;.  The
+scalar value will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_erotate_sphere.html"><em>compute erotate/sphere</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
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+    <p>
+        &copy; Copyright .
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diff --git a/doc/compute_ke_atom.html b/doc/compute_ke_atom.html
index fdf97f197a..b5bfb3bfb7 100644
--- a/doc/compute_ke_atom.html
+++ b/doc/compute_ke_atom.html
@@ -1,53 +1,234 @@
-<HTML>
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-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
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+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>compute ke/atom command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID ke/atom 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>ke/atom = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all ke/atom 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the per-atom translational
-kinetic energy for each atom in a group.
-</P>
-<P>The kinetic energy is simply 1/2 m v^2, where m is the mass and v is
-the velocity of each atom.
-</P>
-<P>The value of the kinetic energy will be 0.0 for atoms not in the
-specified compute group.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a per-atom vector, which can be accessed by
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute ke/atom command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-ke-atom-command">
+<span id="index-0"></span><h1>compute ke/atom command<a class="headerlink" href="#compute-ke-atom-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID ke/atom
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>ke/atom = style name of this compute command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all ke/atom
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the per-atom translational
+kinetic energy for each atom in a group.</p>
+<p>The kinetic energy is simply 1/2 m v^2, where m is the mass and v is
+the velocity of each atom.</p>
+<p>The value of the kinetic energy will be 0.0 for atoms not in the
+specified compute group.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a per-atom vector, which can be accessed by
 any command that uses per-atom values from a compute as input.  See
-<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
-LAMMPS output options.
-</P>
-<P>The per-atom vector values will be in energy <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dump.html">dump custom</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
+LAMMPS output options.</p>
+<p>The per-atom vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dump.html"><em>dump custom</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
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\ No newline at end of file
diff --git a/doc/compute_ke_atom_eff.html b/doc/compute_ke_atom_eff.html
index d305890bba..971e55c519 100644
--- a/doc/compute_ke_atom_eff.html
+++ b/doc/compute_ke_atom_eff.html
@@ -1,82 +1,261 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>compute ke/atom/eff command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID ke/atom/eff 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>ke/atom/eff = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all ke/atom/eff 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the per-atom translational
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute ke/atom/eff command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-ke-atom-eff-command">
+<span id="index-0"></span><h1>compute ke/atom/eff command<a class="headerlink" href="#compute-ke-atom-eff-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID ke/atom/eff
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>ke/atom/eff = style name of this compute command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all ke/atom/eff
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the per-atom translational
 (nuclei and electrons) and radial kinetic energy (electron only) in a
 group.  The particles are assumed to be nuclei and electrons modeled
-with the <A HREF = "pair_eff.html">electronic force field</A>.
-</P>
-<P>The kinetic energy for each nucleus is computed as 1/2 m v^2, where m
+with the <a class="reference internal" href="pair_eff.html"><em>electronic force field</em></a>.</p>
+<p>The kinetic energy for each nucleus is computed as 1/2 m v^2, where m
 corresponds to the corresponding nuclear mass, and the kinetic energy
 for each electron is computed as 1/2 (me v^2 + 3/4 me s^2), where me
 and v correspond to the mass and translational velocity of each
-electron, and s to its radial velocity, respectively.
-</P>
-<P>There is a subtle difference between the quantity calculated by this
-compute and the kinetic energy calculated by the <I>ke</I> or <I>etotal</I>
+electron, and s to its radial velocity, respectively.</p>
+<p>There is a subtle difference between the quantity calculated by this
+compute and the kinetic energy calculated by the <em>ke</em> or <em>etotal</em>
 keyword used in thermodynamic output, as specified by the
-<A HREF = "thermo_style.html">thermo_style</A> command. For this compute, kinetic
-energy is "translational" plus electronic "radial" kinetic energy,
+<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command. For this compute, kinetic
+energy is &#8220;translational&#8221; plus electronic &#8220;radial&#8221; kinetic energy,
 calculated by the simple formula above. For thermodynamic output, the
-<I>ke</I> keyword infers kinetic energy from the temperature of the system
+<em>ke</em> keyword infers kinetic energy from the temperature of the system
 with 1/2 Kb T of energy for each (nuclear-only) degree of freedom in
-eFF.
-</P>
-<P>IMPORTANT NOTE: The temperature in eFF should be monitored via the
-<A HREF = "compute_temp_eff.html">compute temp/eff</A> command, which can be printed
+eFF.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The temperature in eFF should be monitored via the
+<a class="reference internal" href="compute_temp_eff.html"><em>compute temp/eff</em></a> command, which can be printed
 with thermodynamic output by using the
-<A HREF = "thermo_modify.html">thermo_modify</A> command, as shown in the following
-example:
-</P>
-<PRE>compute         effTemp all temp/eff
-thermo_style    custom step etotal pe ke temp press 
-thermo_modify   temp effTemp 
-</PRE>
-<P>The value of the kinetic energy will be 0.0 for atoms (nuclei or
-electrons) not in the specified compute group.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a scalar quantity for each atom, which can be
+<a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a> command, as shown in the following
+example:</p>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>compute         effTemp all temp/eff
+thermo_style    custom step etotal pe ke temp press
+thermo_modify   temp effTemp
+</pre></div>
+</div>
+<p>The value of the kinetic energy will be 0.0 for atoms (nuclei or
+electrons) not in the specified compute group.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a scalar quantity for each atom, which can be
 accessed by any command that uses per-atom computes as input.  See
-<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
-LAMMPS output options.
-</P>
-<P>The per-atom vector values will be in energy <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This compute is part of the USER-EFF package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dump.html">dump custom</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
+LAMMPS output options.</p>
+<p>The per-atom vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This compute is part of the USER-EFF package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dump.html"><em>dump custom</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
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+  
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+        var DOCUMENTATION_OPTIONS = {
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+            VERSION:'15 May 2015 version',
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\ No newline at end of file
diff --git a/doc/compute_ke_eff.html b/doc/compute_ke_eff.html
index 7c476b9aa6..a8f05d59ba 100644
--- a/doc/compute_ke_eff.html
+++ b/doc/compute_ke_eff.html
@@ -1,83 +1,257 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute ke/eff command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID ke/eff 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>ke/eff = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all ke/eff 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the kinetic energy of motion of a
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute ke/eff command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-ke-eff-command">
+<span id="index-0"></span><h1>compute ke/eff command<a class="headerlink" href="#compute-ke-eff-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID ke/eff
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>ke/eff = style name of this compute command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all ke/eff
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the kinetic energy of motion of a
 group of eFF particles (nuclei and electrons), as modeled with the
-<A HREF = "pair_eff.html">electronic force field</A>.
-</P>
-<P>The kinetic energy for each nucleus is computed as 1/2 m v^2 and the
+<a class="reference internal" href="pair_eff.html"><em>electronic force field</em></a>.</p>
+<p>The kinetic energy for each nucleus is computed as 1/2 m v^2 and the
 kinetic energy for each electron is computed as 1/2(me v^2 + 3/4 me
 s^2), where m corresponds to the nuclear mass, me to the electron
 mass, v to the translational velocity of each particle, and s to the
-radial velocity of the electron, respectively.
-</P>
-<P>There is a subtle difference between the quantity calculated by this
-compute and the kinetic energy calculated by the <I>ke</I> or <I>etotal</I>
+radial velocity of the electron, respectively.</p>
+<p>There is a subtle difference between the quantity calculated by this
+compute and the kinetic energy calculated by the <em>ke</em> or <em>etotal</em>
 keyword used in thermodynamic output, as specified by the
-<A HREF = "thermo_style.html">thermo_style</A> command.  For this compute, kinetic
-energy is "translational" and "radial" (only for electrons) kinetic
+<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command.  For this compute, kinetic
+energy is &#8220;translational&#8221; and &#8220;radial&#8221; (only for electrons) kinetic
 energy, calculated by the simple formula above.  For thermodynamic
-output, the <I>ke</I> keyword infers kinetic energy from the temperature of
+output, the <em>ke</em> keyword infers kinetic energy from the temperature of
 the system with 1/2 Kb T of energy for each degree of freedom.  For
-the eFF temperature computation via the <A HREF = "compute_temp_eff.html">compute
-temp_eff</A> command, these are the same.  But
+the eFF temperature computation via the <a class="reference internal" href="compute_temp_eff.html"><em>compute temp_eff</em></a> command, these are the same.  But
 different computes that calculate temperature can subtract out
 different non-thermal components of velocity and/or include other
-degrees of freedom.
-</P>
-<P>IMPRORTANT NOTE: The temperature in eFF models should be monitored via
-the <A HREF = "compute_temp_eff.html">compute temp/eff</A> command, which can be
+degrees of freedom.</p>
+<p>IMPRORTANT NOTE: The temperature in eFF models should be monitored via
+the <a class="reference internal" href="compute_temp_eff.html"><em>compute temp/eff</em></a> command, which can be
 printed with thermodynamic output by using the
-<A HREF = "thermo_modify.html">thermo_modify</A> command, as shown in the following
-example:
-</P>
-<PRE>compute         effTemp all temp/eff
-thermo_style    custom step etotal pe ke temp press 
-thermo_modify   temp effTemp 
-</PRE>
-<P>See <A HREF = "compute_temp_eff.html">compute temp/eff</A>.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global scalar (the KE).  This value can be
+<a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a> command, as shown in the following
+example:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute         effTemp all temp/eff
+thermo_style    custom step etotal pe ke temp press
+thermo_modify   temp effTemp
+</pre></div>
+</div>
+<p>See <a class="reference internal" href="compute_temp_eff.html"><em>compute temp/eff</em></a>.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar (the KE).  This value can be
 used by any command that uses a global scalar value from a compute as
-input.  See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an
-overview of LAMMPS output options.
-</P>
-<P>The scalar value calculated by this compute is "extensive".  The
-scalar value will be in energy <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This compute is part of the USER-EFF package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an
+overview of LAMMPS output options.</p>
+<p>The scalar value calculated by this compute is &#8220;extensive&#8221;.  The
+scalar value will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This compute is part of the USER-EFF package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p><strong>Related commands:</strong> none</p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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\ No newline at end of file
diff --git a/doc/compute_ke_rigid.html b/doc/compute_ke_rigid.html
index 485cf37fa3..cb45568548 100644
--- a/doc/compute_ke_rigid.html
+++ b/doc/compute_ke_rigid.html
@@ -1,65 +1,240 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+        
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>compute ke/rigid command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID ke/rigid fix-ID 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>ke = style name of this compute command
-<LI>fix-ID = ID of rigid body fix 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all ke/rigid myRigid 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the translational kinetic energy
-of a collection of rigid bodies, as defined by one of the <A HREF = "fix_rigid.html">fix
-rigid</A> command variants.
-</P>
-<P>The kinetic energy of each rigid body is computed as 1/2 M Vcm^2,
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute ke/rigid command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-ke-rigid-command">
+<span id="index-0"></span><h1>compute ke/rigid command<a class="headerlink" href="#compute-ke-rigid-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID ke/rigid fix-ID
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>ke = style name of this compute command</li>
+<li>fix-ID = ID of rigid body fix</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all ke/rigid myRigid
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the translational kinetic energy
+of a collection of rigid bodies, as defined by one of the <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> command variants.</p>
+<p>The kinetic energy of each rigid body is computed as 1/2 M Vcm^2,
 where M is the total mass of the rigid body, and Vcm is its
-center-of-mass velocity.
-</P>
-<P>The <I>fix-ID</I> should be the ID of one of the <A HREF = "fix_rigid.html">fix rigid</A>
+center-of-mass velocity.</p>
+<p>The <em>fix-ID</em> should be the ID of one of the <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>
 commands which defines the rigid bodies.  The group specified in the
 compute command is ignored.  The kinetic energy of all the rigid
 bodies defined by the fix rigid command in included in the
-calculation.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global scalar (the summed KE of all the
+calculation.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar (the summed KE of all the
 rigid bodies).  This value can be used by any command that uses a
-global scalar value from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
-15</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The scalar value calculated by this compute is "extensive".  The
-scalar value will be in energy <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This compute is part of the RIGID package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_erotate_rigid.html">compute erotate/rigid</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+global scalar value from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The scalar value calculated by this compute is &#8220;extensive&#8221;.  The
+scalar value will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This compute is part of the RIGID package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_erotate_rigid.html"><em>compute erotate/rigid</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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+
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+        &copy; Copyright .
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diff --git a/doc/compute_meso_e_atom.html b/doc/compute_meso_e_atom.html
index 3350eb3000..405fc6b65f 100644
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@@ -1,61 +1,237 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
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+      <div class="wy-side-nav-search">
+        
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+        
+
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+        </a>
+
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+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
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+      </div>
+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>compute meso_e/atom command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID meso_e/atom 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>meso_e/atom = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all meso_e/atom 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the per-atom internal energy
-for each atom in a group.
-</P>
-<P>The internal energy is the energy associated with the internal degrees
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute meso_e/atom command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-meso-e-atom-command">
+<span id="index-0"></span><h1>compute meso_e/atom command<a class="headerlink" href="#compute-meso-e-atom-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID meso_e/atom
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>meso_e/atom = style name of this compute command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all meso_e/atom
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the per-atom internal energy
+for each atom in a group.</p>
+<p>The internal energy is the energy associated with the internal degrees
 of freedom of a mesoscopic particles, e.g. a Smooth-Particle
-Hydrodynamics particle.
-</P>
-<P>See <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</A> to using SPH in
-LAMMPS.
-</P>
-<P>The value of the internal energy will be 0.0 for atoms not in the
-specified compute group.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a per-atom vector, which can be accessed by
+Hydrodynamics particle.</p>
+<p>See <a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</a> to using SPH in
+LAMMPS.</p>
+<p>The value of the internal energy will be 0.0 for atoms not in the
+specified compute group.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a per-atom vector, which can be accessed by
 any command that uses per-atom values from a compute as input.  See
-<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
-LAMMPS output options.
-</P>
-<P>The per-atom vector values will be in energy <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This compute is part of the USER-SPH package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dump.html">dump custom</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
+LAMMPS output options.</p>
+<p>The per-atom vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This compute is part of the USER-SPH package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dump.html"><em>dump custom</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
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+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
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+
+        </div>
+      </div>
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+
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+  
+
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+  
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+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
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+      <script type="text/javascript" src="_static/jquery.js"></script>
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+</html>
\ No newline at end of file
diff --git a/doc/compute_meso_rho_atom.html b/doc/compute_meso_rho_atom.html
index 790e2f9005..7afe72af79 100644
--- a/doc/compute_meso_rho_atom.html
+++ b/doc/compute_meso_rho_atom.html
@@ -1,61 +1,237 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
+  <meta charset="utf-8">
+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
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+  
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+  
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+    <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
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+      <div class="wy-side-nav-search">
+        
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+        
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+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
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+  </form>
+</div>
+
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+      </div>
+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
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+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
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+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>compute meso_rho/atom command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID meso_rho/atom 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>meso_rho/atom = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all meso_rho/atom 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the per-atom mesoscopic density
-for each atom in a group.
-</P>
-<P>The mesoscopic density is the mass density of a mesoscopic particle,
-calculated by kernel function interpolation using "pair style
-sph/rhosum".
-</P>
-<P>See <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</A> to using SPH in
-LAMMPS.
-</P>
-<P>The value of the mesoscopic density will be 0.0 for atoms not in the
-specified compute group.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a per-atom vector, which can be accessed by
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute meso_rho/atom command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-meso-rho-atom-command">
+<span id="index-0"></span><h1>compute meso_rho/atom command<a class="headerlink" href="#compute-meso-rho-atom-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID meso_rho/atom
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>meso_rho/atom = style name of this compute command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all meso_rho/atom
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the per-atom mesoscopic density
+for each atom in a group.</p>
+<p>The mesoscopic density is the mass density of a mesoscopic particle,
+calculated by kernel function interpolation using &#8220;pair style
+sph/rhosum&#8221;.</p>
+<p>See <a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</a> to using SPH in
+LAMMPS.</p>
+<p>The value of the mesoscopic density will be 0.0 for atoms not in the
+specified compute group.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a per-atom vector, which can be accessed by
 any command that uses per-atom values from a compute as input.  See
-<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
-LAMMPS output options.
-</P>
-<P>The per-atom vector values will be in mass/volume <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This compute is part of the USER-SPH package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dump.html">dump custom</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
+LAMMPS output options.</p>
+<p>The per-atom vector values will be in mass/volume <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This compute is part of the USER-SPH package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dump.html"><em>dump custom</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
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diff --git a/doc/compute_meso_t_atom.html b/doc/compute_meso_t_atom.html
index 39b21ccff9..eb4209d5e7 100644
--- a/doc/compute_meso_t_atom.html
+++ b/doc/compute_meso_t_atom.html
@@ -1,63 +1,238 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
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+
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-
-
-<HR>
-
-<H3>compute meso_t/atom command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID meso_t/atom 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>meso_t/atom = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all meso_t/atom 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the per-atom internal temperature
-for each atom in a group.
-</P>
-<P>The internal temperature is the ratio of internal energy over the heat
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute meso_t/atom command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-meso-t-atom-command">
+<span id="index-0"></span><h1>compute meso_t/atom command<a class="headerlink" href="#compute-meso-t-atom-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID meso_t/atom
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>meso_t/atom = style name of this compute command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all meso_t/atom
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the per-atom internal temperature
+for each atom in a group.</p>
+<p>The internal temperature is the ratio of internal energy over the heat
 capacity associated with the internal degrees of freedom of a mesoscopic
-particles, e.g. a Smooth-Particle Hydrodynamics particle.
-</P>
-<P>T_<I>int</I> = E_<I>int</I> / C_<I>V, int</I>
-</P>
-<P>See <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</A> to using SPH in
-LAMMPS.
-</P>
-<P>The value of the internal energy will be 0.0 for atoms not in the
-specified compute group.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a per-atom vector, which can be accessed by
+particles, e.g. a Smooth-Particle Hydrodynamics particle.</p>
+<p>T_*int* = E_*int* / C_*V, int*</p>
+<p>See <a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</a> to using SPH in
+LAMMPS.</p>
+<p>The value of the internal energy will be 0.0 for atoms not in the
+specified compute group.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a per-atom vector, which can be accessed by
 any command that uses per-atom values from a compute as input.  See
-<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
-LAMMPS output options.
-</P>
-<P>The per-atom vector values will be in temperature <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This compute is part of the USER-SPH package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dump.html">dump custom</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
+LAMMPS output options.</p>
+<p>The per-atom vector values will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This compute is part of the USER-SPH package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dump.html"><em>dump custom</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
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\ No newline at end of file
diff --git a/doc/compute_modify.html b/doc/compute_modify.html
index 4536ee76bc..bae366645a 100644
--- a/doc/compute_modify.html
+++ b/doc/compute_modify.html
@@ -1,80 +1,258 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
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+        
+      </div>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>compute_modify command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute_modify compute-ID keyword value ... 
-</PRE>
-<UL><LI>compute-ID = ID of the compute to modify 
-
-<LI>one or more keyword/value pairs may be listed 
-
-<LI>keyword = <I>extra</I> or <I>dynamic</I> 
-
-<PRE>  <I>extra</I> value = N
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute_modify command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-modify-command">
+<span id="index-0"></span><h1>compute_modify command<a class="headerlink" href="#compute-modify-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute_modify compute-ID keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>compute-ID = ID of the compute to modify</li>
+<li>one or more keyword/value pairs may be listed</li>
+<li>keyword = <em>extra</em> or <em>dynamic</em></li>
+</ul>
+<pre class="literal-block">
+<em>extra</em> value = N
     N = # of extra degrees of freedom to subtract
-  <I>dynamic</I> value = <I>yes</I> or <I>no</I>
+  <em>dynamic</em> value = <em>yes</em> or <em>no</em>
     yes/no = do or do not recompute the number of atoms contributing to the temperature
-  <I>thermo</I> value = <I>yes</I> or <I>no</I>
-    yes/no = do or do not add contributions from fixes to the potential energy 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute_modify myTemp extra 0
-compute_modify newtemp dynamic yes extra 600 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Modify one or more parameters of a previously defined compute.  Not
-all compute styles support all parameters.
-</P>
-<P>The <I>extra</I> keyword refers to how many degrees-of-freedom are
+  <em>thermo</em> value = <em>yes</em> or <em>no</em>
+    yes/no = do or do not add contributions from fixes to the potential energy
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute_modify myTemp extra 0
+compute_modify newtemp dynamic yes extra 600
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Modify one or more parameters of a previously defined compute.  Not
+all compute styles support all parameters.</p>
+<p>The <em>extra</em> keyword refers to how many degrees-of-freedom are
 subtracted (typically from 3N) as a normalizing factor in a
 temperature computation.  Only computes that compute a temperature use
-this option.  The default is 2 or 3 for <A HREF = "dimension.html">2d or 3d
-systems</A> which is a correction factor for an ensemble
+this option.  The default is 2 or 3 for <a class="reference internal" href="dimension.html"><em>2d or 3d systems</em></a> which is a correction factor for an ensemble
 of velocities with zero total linear momentum.  You can use a negative
-number for the <I>extra</I> parameter if you need to add
-degrees-of-freedom.  See the <A HREF = "compute_temp_asphere.html">compute
-temp/asphere</A> command for an example.
-</P>
-<P>The <I>dynamic</I> keyword determines whether the number of atoms N in the
+number for the <em>extra</em> parameter if you need to add
+degrees-of-freedom.  See the <a class="reference internal" href="compute_temp_asphere.html"><em>compute temp/asphere</em></a> command for an example.</p>
+<p>The <em>dynamic</em> keyword determines whether the number of atoms N in the
 compute group is re-computed each time a temperature is computed.
 Only compute styles that compute a temperature use this option.  By
 default, N is assumed to be constant.  If you are adding atoms to the
-system (see the <A HREF = "fix_pour.html">fix pour</A> or <A HREF = "fix_deposit.html">fix
-deposit</A> commands) or expect atoms to be lost
+system (see the <a class="reference internal" href="fix_pour.html"><em>fix pour</em></a> or <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a> commands) or expect atoms to be lost
 (e.g. due to evaporation), then this option should be used to insure
-the temperature is correctly normalized.
-</P>
-<P>The <I>thermo</I> keyword determines whether the potential energy
-contribution calculated by some <A HREF = "fix.html">fixes</A> is added to the
+the temperature is correctly normalized.</p>
+<p>The <em>thermo</em> keyword determines whether the potential energy
+contribution calculated by some <a class="reference internal" href="fix.html"><em>fixes</em></a> is added to the
 potential energy calculated by the compute.  Currently, only the
-compute of style <I>pe</I> uses this option.  See the doc pages for
-<A HREF = "fix.html">individual fixes</A> for details.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute.html">compute</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are extra = 2 or 3 for 2d or 3d systems and
-dynamic = no.  Thermo is <I>yes</I> if the compute of style <I>pe</I> was
-defined with no extra keywords; otherwise it is <I>no</I>.
-</P>
-</HTML>
+compute of style <em>pe</em> uses this option.  See the doc pages for
+<a class="reference internal" href="fix.html"><em>individual fixes</em></a> for details.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute.html"><em>compute</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are extra = 2 or 3 for 2d or 3d systems and
+dynamic = no.  Thermo is <em>yes</em> if the compute of style <em>pe</em> was
+defined with no extra keywords; otherwise it is <em>no</em>.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
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diff --git a/doc/compute_msd.html b/doc/compute_msd.html
index 137e89cb60..bf54bf25a5 100644
--- a/doc/compute_msd.html
+++ b/doc/compute_msd.html
@@ -1,99 +1,273 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute msd command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID msd keyword values ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
-
-<LI>msd = style name of this compute command 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>com</I> 
-
-<PRE>  <I>com</I> value = <I>yes</I> or <I>no</I> 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all msd
-compute 1 upper msd com yes 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the mean-squared displacement
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute msd command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-msd-command">
+<span id="index-0"></span><h1>compute msd command<a class="headerlink" href="#compute-msd-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID msd keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>msd = style name of this compute command</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>com</em></li>
+</ul>
+<pre class="literal-block">
+<em>com</em> value = <em>yes</em> or <em>no</em>
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all msd
+compute 1 upper msd com yes
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the mean-squared displacement
 (MSD) of the group of atoms, including all effects due to atoms
 passing thru periodic boundaries.  For computation of the non-Gaussian
-parameter of mean-squared displacement, see the <A HREF = "compute_msd_nongauss.html">compute
-msd/nongauss</A> command.
-</P>
-<P>A vector of four quantites is calculated by this compute.  The first 3
+parameter of mean-squared displacement, see the <a class="reference internal" href="compute_msd_nongauss.html"><em>compute msd/nongauss</em></a> command.</p>
+<p>A vector of four quantites is calculated by this compute.  The first 3
 elements of the vector are the squared dx,dy,dz displacements, summed
 and averaged over atoms in the group.  The 4th element is the total
 squared displacement, i.e. (dx*dx + dy*dy + dz*dz), summed and
-averaged over atoms in the group.
-</P>
-<P>The slope of the mean-squared displacement (MSD) versus time is
-proportional to the diffusion coefficient of the diffusing atoms.
-</P>
-<P>The displacement of an atom is from its original position at the time
+averaged over atoms in the group.</p>
+<p>The slope of the mean-squared displacement (MSD) versus time is
+proportional to the diffusion coefficient of the diffusing atoms.</p>
+<p>The displacement of an atom is from its original position at the time
 the compute command was issued.  The value of the displacement will be
-0.0 for atoms not in the specified compute group.
-</P>
-<P>If the <I>com</I> option is set to <I>yes</I> then the effect of any drift in
+0.0 for atoms not in the specified compute group.</p>
+<p>If the <em>com</em> option is set to <em>yes</em> then the effect of any drift in
 the center-of-mass of the group of atoms is subtracted out before xhe
-displacment of each atom is calcluated.
-</P>
-<P>IMPORTANT NOTE: Initial coordinates are stored in "unwrapped" form, by
-using the image flags associated with each atom.  See the <A HREF = "dump.html">dump
-custom</A> command for a discussion of "unwrapped" coordinates.
-See the Atoms section of the <A HREF = "read_data.html">read_data</A> command for a
+displacment of each atom is calcluated.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Initial coordinates are stored in &#8220;unwrapped&#8221; form, by
+using the image flags associated with each atom.  See the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command for a discussion of &#8220;unwrapped&#8221; coordinates.
+See the Atoms section of the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command for a
 discussion of image flags and how they are set for each atom.  You can
 reset the image flags (e.g. to 0) before invoking this compute by
-using the <A HREF = "set.html">set image</A> command.
-</P>
-<P>IMPORTANT NOTE: If you want the quantities calculated by this compute
-to be continuous when running from a <A HREF = "read_restart.html">restart file</A>,
+using the <a class="reference internal" href="set.html"><em>set image</em></a> command.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you want the quantities calculated by this compute
+to be continuous when running from a <a class="reference internal" href="read_restart.html"><em>restart file</em></a>,
 then you should use the same ID for this compute, as in the original
 run.  This is so that the fix this compute creates to store per-atom
 quantities will also have the same ID, and thus be initialized
-correctly with time=0 atom coordinates from the restart file.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global vector of length 4, which can be
+correctly with time=0 atom coordinates from the restart file.</p>
+</div>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global vector of length 4, which can be
 accessed by indices 1-4 by any command that uses global vector values
-from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The vector values are "intensive".  The vector values will be in
-distance^2 <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_msd_nongauss.html">compute msd/nongauss</A>, <A HREF = "compute_displace_atom.html">compute
-displace_atom</A>, <A HREF = "fix_store_state.html">fix
-store/state</A>, <A HREF = "compute_msd_chunk.html">compute
-msd/chunk</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option default is com = no.
-</P>
-</HTML>
+from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The vector values are &#8220;intensive&#8221;.  The vector values will be in
+distance^2 <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_msd_nongauss.html"><em>compute msd/nongauss</em></a>, <a class="reference internal" href="compute_displace_atom.html"><em>compute displace_atom</em></a>, <a class="reference internal" href="fix_store_state.html"><em>fix store/state</em></a>, <a class="reference internal" href="compute_msd_chunk.html"><em>compute msd/chunk</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option default is com = no.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
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\ No newline at end of file
diff --git a/doc/compute_msd_chunk.html b/doc/compute_msd_chunk.html
index e6ef5bc252..ef8252b80f 100644
--- a/doc/compute_msd_chunk.html
+++ b/doc/compute_msd_chunk.html
@@ -1,125 +1,304 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>compute msd/chunk command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID msd/chunk chunkID 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>msd/chunk = style name of this compute command
-<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all msd/chunk molchunk 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the mean-squared displacement
-(MSD) for multiple chunks of atoms.
-</P>
-<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command, which assigns each atom
+      
+      <div class="wy-nav-content">
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+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute msd/chunk command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-msd-chunk-command">
+<span id="index-0"></span><h1>compute msd/chunk command<a class="headerlink" href="#compute-msd-chunk-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID msd/chunk chunkID
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>msd/chunk = style name of this compute command</li>
+<li>chunkID = ID of <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all msd/chunk molchunk
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the mean-squared displacement
+(MSD) for multiple chunks of atoms.</p>
+<p>In LAMMPS, chunks are collections of atoms defined by a <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
 as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
-23</A> for details of how chunks can be
+molecule or atoms in a spatial bin.  See the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> doc page and &#8220;<a class="reference internal" href="Section_howto.html#howto-23"><span>Section_howto 23</span></a> for details of how chunks can be
 defined and examples of how they can be used to measure properties of
-a system.
-</P>
-<P>Four quantites are calculated by this compute for each chunk.  The
+a system.</p>
+<p>Four quantites are calculated by this compute for each chunk.  The
 first 3 quantities are the squared dx,dy,dz displacements of the
 center-of-mass.  The 4th component is the total squared displacement,
 i.e. (dx*dx + dy*dy + dz*dz) of the center-of-mass.  These
 calculations include all effects due to atoms passing thru periodic
-boundaries.
-</P>
-<P>Note that only atoms in the specified group contribute to the
-calculation.  The <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command
+boundaries.</p>
+<p>Note that only atoms in the specified group contribute to the
+calculation.  The <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command
 defines its own group; atoms will have a chunk ID = 0 if they are not
 in that group, signifying they are not assigned to a chunk, and will
 thus also not contribute to this calculation.  You can specify the
-"all" group for this command if you simply want to include atoms with
-non-zero chunk IDs.
-</P>
-<P>The slope of the mean-squared displacement (MSD) versus time is
-proportional to the diffusion coefficient of the diffusing chunks.
-</P>
-<P>The displacement of the center-of-mass of the chunk is from its
+&#8220;all&#8221; group for this command if you simply want to include atoms with
+non-zero chunk IDs.</p>
+<p>The slope of the mean-squared displacement (MSD) versus time is
+proportional to the diffusion coefficient of the diffusing chunks.</p>
+<p>The displacement of the center-of-mass of the chunk is from its
 original center-of-mass position, calculated on the timestep this
-compute command was first invoked.
-</P>
-<P>IMPORTANT NOTE: The number of chunks <I>Nchunk</I> calculated by the
-<A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command must remain
+compute command was first invoked.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The number of chunks <em>Nchunk</em> calculated by the
+<a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command must remain
 constant each time this compute is invoked, so that the displacement
 for each chunk from its original position can be computed
-consistently.  If <I>Nchunk</I> does not remain constant, an error will be
-generated.  If needed, you can enforce a constant <I>Nchunk</I> by using
-the <I>nchunk once</I> or <I>ids once</I> options when specifying the <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command.
-</P>
-<P>IMPORTANT NOTE: This compute stores the original position (of the
+consistently.  If <em>Nchunk</em> does not remain constant, an error will be
+generated.  If needed, you can enforce a constant <em>Nchunk</em> by using
+the <em>nchunk once</em> or <em>ids once</em> options when specifying the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">This compute stores the original position (of the
 center-of-mass) of each chunk.  When a displacement is calculated on a
 later timestep, it is assumed that the same atoms are assigned to the
 same chunk ID.  However LAMMPS has no simple way to insure this is the
-case, though you can use the <I>ids once</I> option when specifying the
-<A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command.  Note that if
+case, though you can use the <em>ids once</em> option when specifying the
+<a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.  Note that if
 this is not the case, the MSD calculation does not have a sensible
-meaning.
-</P>
-<P>IMPORTANT NOTE: The initial coordinates of the atoms in each chunk are
-stored in "unwrapped" form, by using the image flags associated with
-each atom.  See the <A HREF = "dump.html">dump custom</A> command for a discussion
-of "unwrapped" coordinates.  See the Atoms section of the
-<A HREF = "read_data.html">read_data</A> command for a discussion of image flags and
+meaning.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The initial coordinates of the atoms in each chunk are
+stored in &#8220;unwrapped&#8221; form, by using the image flags associated with
+each atom.  See the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command for a discussion
+of &#8220;unwrapped&#8221; coordinates.  See the Atoms section of the
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command for a discussion of image flags and
 how they are set for each atom.  You can reset the image flags
-(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
-image</A> command.
-</P>
-<P>IMPORTANT NOTE: Unlike the <A HREF = "compute_msd.html">compute msd</A> command,
+(e.g. to 0) before invoking this compute by using the <a class="reference internal" href="set.html"><em>set image</em></a> command.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Unlike the <a class="reference internal" href="compute_msd.html"><em>compute msd</em></a> command,
 this compute does not store the initial center-of-mass coorindates of
 its molecules in a restart file.  Thus you cannot continue the MSD per
-chunk calculation of this compute when running from a <A HREF = "read_restart.html">restart
-file</A>.
-</P>
-<P>The simplest way to output the results of the compute com/msd
-calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
-command, for example:
-</P>
-<PRE>compute cc1 all chunk/atom molecule
+chunk calculation of this compute when running from a <a class="reference internal" href="read_restart.html"><em>restart file</em></a>.</p>
+</div>
+<p>The simplest way to output the results of the compute com/msd
+calculation to a file is to use the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>
+command, for example:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute cc1 all chunk/atom molecule
 compute myChunk all com/msd cc1
-fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
-</PRE>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global array where the number of rows = the
-number of chunks <I>Nchunk</I> as calculated by the specified <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command.  The number of columns =
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector
+</pre></div>
+</div>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global array where the number of rows = the
+number of chunks <em>Nchunk</em> as calculated by the specified <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.  The number of columns =
 4 for dx,dy,dz and the total displacement.  These values can be
 accessed by any command that uses global array values from a compute
-as input.  See <A HREF = "Section_howto.html#howto_15">this section</A> for an
-overview of LAMMPS output options.
-</P>
-<P>The array values are "intensive".  The array values will be in
-distance^2 <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_msd.html">compute msd</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an
+overview of LAMMPS output options.</p>
+<p>The array values are &#8220;intensive&#8221;.  The array values will be in
+distance^2 <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_msd.html"><em>compute msd</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
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index e041a30796..db923d6ddc 100644
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
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-
-
-<HR>
-
-<H3>compute msd/nongauss command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID msd/nongauss keyword values ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
-
-<LI>msd/nongauss = style name of this compute command 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>com</I> 
-
-<PRE>  <I>com</I> value = <I>yes</I> or <I>no</I> 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all msd/nongauss
-compute 1 upper msd/nongauss com yes 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the mean-squared displacement
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute msd/nongauss command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-msd-nongauss-command">
+<span id="index-0"></span><h1>compute msd/nongauss command<a class="headerlink" href="#compute-msd-nongauss-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID msd/nongauss keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>msd/nongauss = style name of this compute command</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>com</em></li>
+</ul>
+<pre class="literal-block">
+<em>com</em> value = <em>yes</em> or <em>no</em>
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all msd/nongauss
+compute 1 upper msd/nongauss com yes
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the mean-squared displacement
 (MSD) and non-Gaussian parameter (NGP) of the group of atoms,
-including all effects due to atoms passing thru periodic boundaries.
-</P>
-<P>A vector of three quantites is calculated by this compute.  The first
+including all effects due to atoms passing thru periodic boundaries.</p>
+<p>A vector of three quantites is calculated by this compute.  The first
 element of the vector is the total squared dx,dy,dz displacements
 drsquared = (dx*dx + dy*dy + dz*dz) of atoms, and the second is the
 fourth power of these displacements drfourth = (dx*dx + dy*dy +
 dz*dz)*(dx*dx + dy*dy + dz*dz), summed and averaged over atoms in the
 group.  The 3rd component is the nonGaussian diffusion paramter NGP =
-3*drfourth/(5*drsquared*drsquared), i.e.
-</P>
-<CENTER><IMG SRC = "Eqs/compute_msd_nongauss.jpg">
-</CENTER>
-<P>The NGP is a commonly used quantity in studies of dynamical
+3*drfourth/(5*drsquared*drsquared), i.e.</p>
+<img alt="_images/compute_msd_nongauss.jpg" class="align-center" src="_images/compute_msd_nongauss.jpg" />
+<p>The NGP is a commonly used quantity in studies of dynamical
 heterogeneity.  Its minimum theoretical value (-0.4) occurs when all
 atoms have the same displacement magnitude.  NGP=0 for Brownian
-diffusion, while NGP > 0 when some mobile atoms move faster than
-others.
-</P>
-<P>If the <I>com</I> option is set to <I>yes</I> then the effect of any drift in
+diffusion, while NGP &gt; 0 when some mobile atoms move faster than
+others.</p>
+<p>If the <em>com</em> option is set to <em>yes</em> then the effect of any drift in
 the center-of-mass of the group of atoms is subtracted out before the
-displacment of each atom is calcluated.
-</P>
-<P>See the <A HREF = "compute_msd.html">compute msd</A> doc page for further IMPORTANT
-NOTES, which also apply to this compute.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global vector of length 3, which can be
+displacment of each atom is calcluated.</p>
+<p>See the <a class="reference internal" href="compute_msd.html"><em>compute msd</em></a> doc page for further IMPORTANT
+NOTES, which also apply to this compute.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global vector of length 3, which can be
 accessed by indices 1-3 by any command that uses global vector values
-from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The vector values are "intensive".  The first vector value will be in
-distance^2 <A HREF = "units.html">units</A>, the second is in distance^4 units, and
-the 3rd is dimensionless.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This compute is part of the MISC package.  It is only enabled if LAMMPS
-was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_msd.html">compute msd</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option default is com = no.
-</P>
-</HTML>
+from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The vector values are &#8220;intensive&#8221;.  The first vector value will be in
+distance^2 <a class="reference internal" href="units.html"><em>units</em></a>, the second is in distance^4 units, and
+the 3rd is dimensionless.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This compute is part of the MISC package.  It is only enabled if LAMMPS
+was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_msd.html"><em>compute msd</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option default is com = no.</p>
+</div>
+</div>
+
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diff --git a/doc/compute_omega_chunk.html b/doc/compute_omega_chunk.html
index 3c553afbc8..b8ceef4788 100644
--- a/doc/compute_omega_chunk.html
+++ b/doc/compute_omega_chunk.html
@@ -1,94 +1,270 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute omega/chunk command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID omega/chunk chunkID 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>omega/chunk = style name of this compute command
-<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 fluid omega/chunk molchunk 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the angular velocity (omega) of
-multiple chunks of atoms.
-</P>
-<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command, which assigns each atom
+      
+      <div class="wy-nav-content">
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+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute omega/chunk command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
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+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-omega-chunk-command">
+<span id="index-0"></span><h1>compute omega/chunk command<a class="headerlink" href="#compute-omega-chunk-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID omega/chunk chunkID
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>omega/chunk = style name of this compute command</li>
+<li>chunkID = ID of <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 fluid omega/chunk molchunk
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the angular velocity (omega) of
+multiple chunks of atoms.</p>
+<p>In LAMMPS, chunks are collections of atoms defined by a <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
 as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
-23</A> for details of how chunks can be
+molecule or atoms in a spatial bin.  See the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> doc page and &#8220;<a class="reference internal" href="Section_howto.html#howto-23"><span>Section_howto 23</span></a> for details of how chunks can be
 defined and examples of how they can be used to measure properties of
-a system.
-</P>
-<P>This compute calculates the 3 components of the angular velocity
+a system.</p>
+<p>This compute calculates the 3 components of the angular velocity
 vector for each chunk, via the formula L = Iw where L is the angular
 momentum vector of the chunk, I is its moment of inertia tensor, and w
 is omega = angular velocity of the chunk.  The calculation includes
-all effects due to atoms passing thru periodic boundaries.
-</P>
-<P>Note that only atoms in the specified group contribute to the
-calculation.  The <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command
+all effects due to atoms passing thru periodic boundaries.</p>
+<p>Note that only atoms in the specified group contribute to the
+calculation.  The <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command
 defines its own group; atoms will have a chunk ID = 0 if they are not
 in that group, signifying they are not assigned to a chunk, and will
 thus also not contribute to this calculation.  You can specify the
-"all" group for this command if you simply want to include atoms with
-non-zero chunk IDs.
-</P>
-<P>IMPORTANT NOTE: The coordinates of an atom contribute to the chunk's
-angular velocity in "unwrapped" form, by using the image flags
-associated with each atom.  See the <A HREF = "dump.html">dump custom</A> command
-for a discussion of "unwrapped" coordinates.  See the Atoms section of
-the <A HREF = "read_data.html">read_data</A> command for a discussion of image flags
+&#8220;all&#8221; group for this command if you simply want to include atoms with
+non-zero chunk IDs.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The coordinates of an atom contribute to the chunk&#8217;s
+angular velocity in &#8220;unwrapped&#8221; form, by using the image flags
+associated with each atom.  See the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command
+for a discussion of &#8220;unwrapped&#8221; coordinates.  See the Atoms section of
+the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command for a discussion of image flags
 and how they are set for each atom.  You can reset the image flags
-(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
-image</A> command.
-</P>
-<P>The simplest way to output the results of the compute omega/chunk
-calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
-command, for example:
-</P>
-<PRE>compute cc1 all chunk/atom molecule
+(e.g. to 0) before invoking this compute by using the <a class="reference internal" href="set.html"><em>set image</em></a> command.</p>
+</div>
+<p>The simplest way to output the results of the compute omega/chunk
+calculation to a file is to use the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>
+command, for example:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute cc1 all chunk/atom molecule
 compute myChunk all omega/chunk cc1
-fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
-</PRE>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global array where the number of rows = the
-number of chunks <I>Nchunk</I> as calculated by the specified <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command.  The number of columns =
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector
+</pre></div>
+</div>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global array where the number of rows = the
+number of chunks <em>Nchunk</em> as calculated by the specified <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.  The number of columns =
 3 for the 3 xyz components of the angular velocity for each chunk.
 These values can be accessed by any command that uses global array
-values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
-15</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The array values are "intensive".  The array values will be in
-velocity/distance <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "variable.html">variable omega() function</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The array values are &#8220;intensive&#8221;.  The array values will be in
+velocity/distance <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="variable.html"><em>variable omega() function</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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+
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+    <p>
+        &copy; Copyright .
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diff --git a/doc/compute_pair.html b/doc/compute_pair.html
index b456d96ba6..6ac98f1ec8 100644
--- a/doc/compute_pair.html
+++ b/doc/compute_pair.html
@@ -1,86 +1,264 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>compute pair command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID pair pstyle evalue 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>pair = style name of this compute command
-<LI>pstyle = style name of a pair style that calculates additional values
-<LI>evalue = <I>epair</I> or <I>evdwl</I> or <I>ecoul</I> or blank (optional setting) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all pair gauss
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
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+      
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+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
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+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-pair-command">
+<span id="index-0"></span><h1>compute pair command<a class="headerlink" href="#compute-pair-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID pair pstyle evalue
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>pair = style name of this compute command</li>
+<li>pstyle = style name of a pair style that calculates additional values</li>
+<li>evalue = <em>epair</em> or <em>evdwl</em> or <em>ecoul</em> or blank (optional setting)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all pair gauss
 compute 1 all pair lj/cut/coul/cut ecoul
-compute 1 all pair reax 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that extracts additional values calculated by a
+compute 1 all pair reax
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that extracts additional values calculated by a
 pair style, sums them across processors, and makes them accessible for
 output or further processing by other commands.  The group specified
-for this command is ignored.
-</P>
-<P>The specified <I>pstyle</I> must be a pair style used in your simulation
-either by itself or as a sub-style in a <A HREF = "pair_hybrid.html">pair_style hybrid or
-hybrid/overlay</A> command.
-</P>
-<P>The <I>evalue</I> setting is optional; it may be left off the command.  All
-pair styles tally a potential energy <I>epair</I> which may be broken into
-two parts: <I>evdwl</I> and <I>ecoul</I> such that <I>epair</I> = <I>evdwl</I> + <I>ecoul</I>.
+for this command is ignored.</p>
+<p>The specified <em>pstyle</em> must be a pair style used in your simulation
+either by itself or as a sub-style in a <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid or hybrid/overlay</em></a> command.</p>
+<p>The <em>evalue</em> setting is optional; it may be left off the command.  All
+pair styles tally a potential energy <em>epair</em> which may be broken into
+two parts: <em>evdwl</em> and <em>ecoul</em> such that <em>epair</em> = <em>evdwl</em> + <em>ecoul</em>.
 If the pair style calculates Coulombic interactions, their energy will
-be tallied in <I>ecoul</I>.  Everything else (whether it is a Lennard-Jones
-style van der Waals interaction or not) is tallied in <I>evdwl</I>.  If
-<I>evalue</I> is specified as <I>epair</I> or left out, then <I>epair</I> is stored
+be tallied in <em>ecoul</em>.  Everything else (whether it is a Lennard-Jones
+style van der Waals interaction or not) is tallied in <em>evdwl</em>.  If
+<em>evalue</em> is specified as <em>epair</em> or left out, then <em>epair</em> is stored
 as a global scalar by this compute.  This is useful when using
-<A HREF = "pair_hybrid.html">pair_style hybrid</A> if you want to know the portion
-of the total energy contributed by one sub-style.  If <I>evalue</I> is
-specfied as <I>evdwl</I> or <I>ecoul</I>, then just that portion of the energy
-is stored as a global scalar.
-</P>
-<P>Some pair styles tally additional quantities, e.g. a breakdown of
+<a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a> if you want to know the portion
+of the total energy contributed by one sub-style.  If <em>evalue</em> is
+specfied as <em>evdwl</em> or <em>ecoul</em>, then just that portion of the energy
+is stored as a global scalar.</p>
+<p>Some pair styles tally additional quantities, e.g. a breakdown of
 potential energy into a dozen or so components is tallied by the
-<A HREF = "pair_reax.html">pair_style reax</A> commmand.  These values (1 or more)
+<a class="reference internal" href="pair_reax.html"><em>pair_style reax</em></a> commmand.  These values (1 or more)
 are stored as a global vector by this compute.  See the doc page for
-<A HREF = "pair_style.html">individual pair styles</A> for info on these values.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global scalar which is <I>epair</I> or <I>evdwl</I> or
-<I>ecoul</I>.  If the pair style supports it, it also calculates a global
-vector of length >= 1, as determined by the pair style.  These values
+<a class="reference internal" href="pair_style.html"><em>individual pair styles</em></a> for info on these values.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar which is <em>epair</em> or <em>evdwl</em> or
+<em>ecoul</em>.  If the pair style supports it, it also calculates a global
+vector of length &gt;= 1, as determined by the pair style.  These values
 can be used by any command that uses global scalar or vector values
-from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The scalar and vector values calculated by this compute are
-"extensive".
-</P>
-<P>The scalar value will be in energy <A HREF = "units.html">units</A>.  The vector
-values will typically also be in energy <A HREF = "units.html">units</A>, but
-see the doc page for the pair style for details.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_pe.html">compute pe</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The default for <I>evalue</I> is <I>epair</I>.
-</P>
-</HTML>
+from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The scalar and vector values calculated by this compute are
+&#8220;extensive&#8221;.</p>
+<p>The scalar value will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.  The vector
+values will typically also be in energy <a class="reference internal" href="units.html"><em>units</em></a>, but
+see the doc page for the pair style for details.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_pe.html"><em>compute pe</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The default for <em>evalue</em> is <em>epair</em>.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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diff --git a/doc/compute_pair_local.html b/doc/compute_pair_local.html
index d7a17323bd..5dfc14d934 100644
--- a/doc/compute_pair_local.html
+++ b/doc/compute_pair_local.html
@@ -1,127 +1,298 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute pair/local command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID pair/local input1 input2 ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
-
-<LI>pair/local = style name of this compute command 
-
-<LI>zero or more keywords may be appended 
-
-<LI>keyword = <I>dist</I> or <I>eng</I> or <I>force</I> or <I>fx</I> or <I>fy</I> or <I>fz</I> or <I>pN</I> 
-
-<PRE>  <I>dist</I> = pairwise distance
-  <I>eng</I> = pairwise energy
-  <I>force</I> = pairwise force
-  <I>fx</I>,<I>fy</I>,<I>fz</I> = components of pairwise force
-  <I>pN</I> = pair style specific quantities for allowed N values 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all pair/local eng
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
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+      
+    <li>compute pair/local command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-pair-local-command">
+<span id="index-0"></span><h1>compute pair/local command<a class="headerlink" href="#compute-pair-local-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID pair/local input1 input2 ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>pair/local = style name of this compute command</li>
+<li>zero or more keywords may be appended</li>
+<li>keyword = <em>dist</em> or <em>eng</em> or <em>force</em> or <em>fx</em> or <em>fy</em> or <em>fz</em> or <em>pN</em></li>
+</ul>
+<pre class="literal-block">
+<em>dist</em> = pairwise distance
+  <em>eng</em> = pairwise energy
+  <em>force</em> = pairwise force
+  <em>fx</em>,*fy*,*fz* = components of pairwise force
+  <em>pN</em> = pair style specific quantities for allowed N values
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all pair/local eng
 compute 1 all pair/local dist eng force
 compute 1 all pair/local dist eng fx fy fz
-compute 1 all pair/local dist fx fy fz p1 p2 p3 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates properties of individual pairwise
+compute 1 all pair/local dist fx fy fz p1 p2 p3
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates properties of individual pairwise
 interactions.  The number of datums generated, aggregated across all
-processors, equals the number of pairwise interactions in the system.
-</P>
-<P>The local data stored by this command is generated by looping over the
+processors, equals the number of pairwise interactions in the system.</p>
+<p>The local data stored by this command is generated by looping over the
 pairwise neighbor list.  Info about an individual pairwise interaction
 will only be included if both atoms in the pair are in the specified
 compute group, and if the current pairwise distance is less than the
 force cutoff distance for that interaction, as defined by the
-<A HREF = "pair_style.html">pair_style</A> and <A HREF = "pair_coeff.html">pair_coeff</A>
-commands.
-</P>
-<P>The output <I>dist</I> is the distance bewteen the pair of atoms.
-</P>
-<P>The output <I>eng</I> is the interaction energy for the pair of atoms.
-</P>
-<P>The output <I>force</I> is the force acting between the pair of atoms,
+<a class="reference internal" href="pair_style.html"><em>pair_style</em></a> and <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>
+commands.</p>
+<p>The output <em>dist</em> is the distance bewteen the pair of atoms.</p>
+<p>The output <em>eng</em> is the interaction energy for the pair of atoms.</p>
+<p>The output <em>force</em> is the force acting between the pair of atoms,
 which is positive for a repulsive force and negative for an attractive
-force.  The outputs <I>fx</I>, <I>fy</I>, and <I>fz</I> are the xyz components of
-<I>force</I> on atom I.
-</P>
-<P>A pair style may define additional pairwise quantities which can be
-accessed as <I>p1</I> to <I>pN</I>, where N is defined by the pair style.  Most
+force.  The outputs <em>fx</em>, <em>fy</em>, and <em>fz</em> are the xyz components of
+<em>force</em> on atom I.</p>
+<p>A pair style may define additional pairwise quantities which can be
+accessed as <em>p1</em> to <em>pN</em>, where N is defined by the pair style.  Most
 pair styles do not define any additional quantities, so N = 0.  An
-example of ones that do are the <A HREF = "pair_gran.html">granular pair styles</A>
+example of ones that do are the <a class="reference internal" href="pair_gran.html"><em>granular pair styles</em></a>
 which calculate the tangential force between two particles and return
 its components and magnitude acting on atom I for N = 1,2,3,4.  See
-individual pair styles for detils.
-</P>
-<P>The output <I>dist</I> will be in distance <A HREF = "units.html">units</A>.  The output
-<I>eng</I> will be in energy <A HREF = "units.html">units</A>.  The outputs <I>force</I>,
-<I>fx</I>, <I>fy</I>, and <I>fz</I> will be in force <A HREF = "units.html">units</A>.  The output
-<I>pN</I> will be in whatever units the pair style defines.
-</P>
-<P>Note that as atoms migrate from processor to processor, there will be
+individual pair styles for detils.</p>
+<p>The output <em>dist</em> will be in distance <a class="reference internal" href="units.html"><em>units</em></a>.  The output
+<em>eng</em> will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.  The outputs <em>force</em>,
+<em>fx</em>, <em>fy</em>, and <em>fz</em> will be in force <a class="reference internal" href="units.html"><em>units</em></a>.  The output
+<em>pN</em> will be in whatever units the pair style defines.</p>
+<p>Note that as atoms migrate from processor to processor, there will be
 no consistent ordering of the entries within the local vector or array
 from one timestep to the next.  The only consistency that is
 guaranteed is that the ordering on a particular timestep will be the
 same for local vectors or arrays generated by other compute commands.
-For example, pair output from the <A HREF = "compute_property_local.html">compute
-property/local</A> command can be combined
-with data from this command and output by the <A HREF = "dump.html">dump local</A>
-command in a consistent way.
-</P>
-<P>IMPORTANT NOTE: For pairs, if two atoms I,J are involved in 1-2, 1-3,
+For example, pair output from the <a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a> command can be combined
+with data from this command and output by the <a class="reference internal" href="dump.html"><em>dump local</em></a>
+command in a consistent way.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">For pairs, if two atoms I,J are involved in 1-2, 1-3,
 1-4 interactions within the molecular topology, their pairwise
 interaction may be turned off, and thus they may not appear in the
 neighbor list, and will not be part of the local data created by this
 command.  More specifically, this will be true of I,J pairs with a
 weighting factor of 0.0; pairs with a non-zero weighting factor are
 included.  The weighting factors for 1-2, 1-3, and 1-4 pairwise
-interactions are set by the <A HREF = "special_bonds.html">special_bonds</A>
+interactions are set by the <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a>
 command.  An exception is if long-range Coulombics are being computed
-via the <A HREF = "kspace_style.html">kspace_style</A> command, then atom pairs with
+via the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command, then atom pairs with
 weighting factors of zero are still included in the neighbor list, so
 that a portion of the long-range interaction contribution can be
 computed in the pair style.  Hence in that case, those atom pairs will
-be part of the local data created by this command.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a local vector or local array depending on the
+be part of the local data created by this command.</p>
+</div>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a local vector or local array depending on the
 number of keywords.  The length of the vector or number of rows in the
 array is the number of pairs.  If a single keyword is specified, a
 local vector is produced.  If two or more keywords are specified, a
 local array is produced where the number of columns = the number of
 keywords.  The vector or array can be accessed by any command that
-uses local values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The output for <I>dist</I> will be in distance <A HREF = "units.html">units</A>.  The
-output for <I>eng</I> will be in energy <A HREF = "units.html">units</A>.  The output for
-<I>force</I> will be in force <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dump.html">dump local</A>, <A HREF = "compute_property_local.html">compute
-property/local</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+uses local values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The output for <em>dist</em> will be in distance <a class="reference internal" href="units.html"><em>units</em></a>.  The
+output for <em>eng</em> will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.  The output for
+<em>force</em> will be in force <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dump.html"><em>dump local</em></a>, <a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
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diff --git a/doc/compute_pe.html b/doc/compute_pe.html
index 2543ed1da6..a21bb9c058 100644
--- a/doc/compute_pe.html
+++ b/doc/compute_pe.html
@@ -1,107 +1,277 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>compute pe command 
-</H3>
-<H3>compute pe/cuda command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID pe keyword ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>pe = style name of this compute command
-<LI>zero or more keywords may be appended
-<LI>keyword = <I>pair</I> or <I>bond</I> or <I>angle</I> or <I>dihedral</I> or <I>improper</I> or <I>kspace</I> 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all pe
-compute molPE all pe bond angle dihedral improper 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the potential energy of the
-entire system of atoms.  The specified group must be "all".  See the
-<A HREF = "compute_pe_atom.html">compute pe/atom</A> command if you want per-atom
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute pe command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-pe-command">
+<span id="index-0"></span><h1>compute pe command<a class="headerlink" href="#compute-pe-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="compute-pe-cuda-command">
+<h1>compute pe/cuda command<a class="headerlink" href="#compute-pe-cuda-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID pe keyword ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>pe = style name of this compute command</li>
+<li>zero or more keywords may be appended</li>
+<li>keyword = <em>pair</em> or <em>bond</em> or <em>angle</em> or <em>dihedral</em> or <em>improper</em> or <em>kspace</em></li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all pe
+compute molPE all pe bond angle dihedral improper
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the potential energy of the
+entire system of atoms.  The specified group must be &#8220;all&#8221;.  See the
+<a class="reference internal" href="compute_pe_atom.html"><em>compute pe/atom</em></a> command if you want per-atom
 energies.  These per-atom values could be summed for a group of atoms
-via the <A HREF = "compute_reduce.html">compute reduce</A> command.
-</P>
-<P>The energy is calculated by the various pair, bond, etc potentials
+via the <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> command.</p>
+<p>The energy is calculated by the various pair, bond, etc potentials
 defined for the simulation.  If no extra keywords are listed, then the
 potential energy is the sum of pair, bond, angle, dihedral, improper,
 and kspace (long-range) energy.  If any extra keywords are listed,
-then only those components are summed to compute the potential energy.
-</P>
-<P>The Kspace contribution requires 1 extra FFT each timestep the energy
-is calculated, if using the PPPM solver via the <A HREF = "kspace_style.html">kspace_style
-pppm</A> command.  Thus it can increase the cost of the
+then only those components are summed to compute the potential energy.</p>
+<p>The Kspace contribution requires 1 extra FFT each timestep the energy
+is calculated, if using the PPPM solver via the <a class="reference internal" href="kspace_style.html"><em>kspace_style pppm</em></a> command.  Thus it can increase the cost of the
 PPPM calculation if it is needed on a large fraction of the simulation
-timesteps.
-</P>
-<P>Various fixes can contribute to the total potential energy of the
-system.  See the doc pages for <A HREF = "fix.html">individual fixes</A> for
-details.  The <I>thermo</I> option of the
-<A HREF = "compute_modify.html">compute_modify</A> command determines whether these
+timesteps.</p>
+<p>Various fixes can contribute to the total potential energy of the
+system.  See the doc pages for <a class="reference internal" href="fix.html"><em>individual fixes</em></a> for
+details.  The <em>thermo</em> option of the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command determines whether these
 contributions are added into the computed potential energy.  If no
-keywords are specified the default is <I>yes</I>.  If any keywords are
-specified, the default is <I>no</I>.
-</P>
-<P>A compute of this style with the ID of "thermo_pe" is created when
-LAMMPS starts up, as if this command were in the input script:
-</P>
-<PRE>compute thermo_pe all pe 
-</PRE>
-<P>See the "thermo_style" command for more details.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I> suffix are functionally the same as the
+keywords are specified the default is <em>yes</em>.  If any keywords are
+specified, the default is <em>no</em>.</p>
+<p>A compute of this style with the ID of &#8220;thermo_pe&#8221; is created when
+LAMMPS starts up, as if this command were in the input script:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute thermo_pe all pe
+</pre></div>
+</div>
+<p>See the &#8220;thermo_style&#8221; command for more details.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em> suffix are functionally the same as the
 corresponding style without the suffix.  They have been optimized to
 run faster, depending on your available hardware, as discussed in
-<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.  The
+<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.  The
 accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA package.  They are
-only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global scalar (the potential energy).  This
+results, except for round-off and precision issues.</p>
+<p>These accelerated styles are part of the USER-CUDA package.  They are
+only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar (the potential energy).  This
 value can be used by any command that uses a global scalar value from
-a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
-15</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The scalar value calculated by this compute is "extensive".  The
-scalar value will be in energy <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_pe_atom.html">compute pe/atom</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The scalar value calculated by this compute is &#8220;extensive&#8221;.  The
+scalar value will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_pe_atom.html"><em>compute pe/atom</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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diff --git a/doc/compute_pe_atom.html b/doc/compute_pe_atom.html
index 7138369832..8e572cf8d4 100644
--- a/doc/compute_pe_atom.html
+++ b/doc/compute_pe_atom.html
@@ -1,97 +1,270 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute pe/atom command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID pe/atom keyword ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>pe/atom = style name of this compute command
-<LI>zero or more keywords may be appended
-<LI>keyword = <I>pair</I> or <I>bond</I> or <I>angle</I> or <I>dihedral</I> or <I>improper</I> or <I>kspace</I> 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all pe/atom
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+      
+    <li>compute pe/atom command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-pe-atom-command">
+<span id="index-0"></span><h1>compute pe/atom command<a class="headerlink" href="#compute-pe-atom-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID pe/atom keyword ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>pe/atom = style name of this compute command</li>
+<li>zero or more keywords may be appended</li>
+<li>keyword = <em>pair</em> or <em>bond</em> or <em>angle</em> or <em>dihedral</em> or <em>improper</em> or <em>kspace</em></li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all pe/atom
 compute 1 all pe/atom pair
-compute 1 all pe/atom pair bond 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that computes the per-atom potential energy for
-each atom in a group.  See the <A HREF = "compute_pe.html">compute pe</A> command if
-you want the potential energy of the entire system.
-</P>
-<P>The per-atom energy is calculated by the various pair, bond, etc
+compute 1 all pe/atom pair bond
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that computes the per-atom potential energy for
+each atom in a group.  See the <a class="reference internal" href="compute_pe.html"><em>compute pe</em></a> command if
+you want the potential energy of the entire system.</p>
+<p>The per-atom energy is calculated by the various pair, bond, etc
 potentials defined for the simulation.  If no extra keywords are
 listed, then the potential energy is the sum of pair, bond, angle,
 dihedral,improper, and kspace energy.  If any extra keywords are
 listed, then only those components are summed to compute the potential
-energy.
-</P>
-<P>Note that the energy of each atom is due to its interaction with all
-other atoms in the simulation, not just with other atoms in the group.
-</P>
-<P>For an energy contribution produced by a small set of atoms (e.g. 4
+energy.</p>
+<p>Note that the energy of each atom is due to its interaction with all
+other atoms in the simulation, not just with other atoms in the group.</p>
+<p>For an energy contribution produced by a small set of atoms (e.g. 4
 atoms in a dihedral or 3 atoms in a Tersoff 3-body interaction), that
 energy is assigned in equal portions to each atom in the set.
-E.g. 1/4 of the dihedral energy to each of the 4 atoms.
-</P>
-<P>The <A HREF = "dihedral_charmm.html">dihedral_style charmm</A> style calculates
+E.g. 1/4 of the dihedral energy to each of the 4 atoms.</p>
+<p>The <a class="reference internal" href="dihedral_charmm.html"><em>dihedral_style charmm</em></a> style calculates
 pairwise interactions between 1-4 atoms.  The energy contribution of
-these terms is included in the pair energy, not the dihedral energy.
-</P>
-<P>The KSpace contribution is calculated using the method in
-<A HREF = "#Heyes">(Heyes)</A> for the Ewald method and a related method for PPPM,
-as specified by the <A HREF = "kspace_style.html">kspace_style pppm</A> command.
+these terms is included in the pair energy, not the dihedral energy.</p>
+<p>The KSpace contribution is calculated using the method in
+<a class="reference internal" href="compute_stress_atom.html#heyes"><span>(Heyes)</span></a> for the Ewald method and a related method for PPPM,
+as specified by the <a class="reference internal" href="kspace_style.html"><em>kspace_style pppm</em></a> command.
 For PPPM, the calcluation requires 1 extra FFT each timestep that
-per-atom energy is calculated.  Thie <A HREF = "PDF/kspace.pdf">document</A>
-describes how the long-range per-atom energy calculation is performed.
-</P>
-<P>As an example of per-atom potential energy compared to total potential
+per-atom energy is calculated.  Thie <a class="reference external" href="PDF/kspace.pdf">document</a>
+describes how the long-range per-atom energy calculation is performed.</p>
+<p>As an example of per-atom potential energy compared to total potential
 energy, these lines in an input script should yield the same result
-in the last 2 columns of thermo output:
-</P>
-<PRE>compute		peratom all pe/atom
-compute		pe all reduce sum c_peratom
-thermo_style	custom step temp etotal press pe c_pe 
-</PRE>
-<P>IMPORTANT NOTE: The per-atom energy does not any Lennard-Jones tail
-corrections invoked by the <A HREF = "pair_modify.html">pair_modify tail yes</A>
-command, since those are global contributions to the system energy.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a per-atom vector, which can be accessed by
+in the last 2 columns of thermo output:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute              peratom all pe/atom
+compute              pe all reduce sum c_peratom
+thermo_style custom step temp etotal press pe c_pe
+</pre></div>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The per-atom energy does not any Lennard-Jones tail
+corrections invoked by the <a class="reference internal" href="pair_modify.html"><em>pair_modify tail yes</em></a>
+command, since those are global contributions to the system energy.</p>
+</div>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a per-atom vector, which can be accessed by
 any command that uses per-atom values from a compute as input.  See
-<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
-LAMMPS output options.
-</P>
-<P>The per-atom vector values will be in energy <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_pe.html">compute pe</A>, <A HREF = "compute_stress_atom.html">compute
-stress/atom</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
+LAMMPS output options.</p>
+<p>The per-atom vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_pe.html"><em>compute pe</em></a>, <a class="reference internal" href="compute_stress_atom.html"><em>compute stress/atom</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="heyes"><strong>(Heyes)</strong> Heyes, Phys Rev B 49, 755 (1994),</p>
+</div>
+</div>
 
-<A NAME = "Heyes"></A>
 
-<P><B>(Heyes)</B> Heyes, Phys Rev B 49, 755 (1994),
-</P>
-</HTML>
+           </div>
+          </div>
+          <footer>
+  
+
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diff --git a/doc/compute_plasticity_atom.html b/doc/compute_plasticity_atom.html
index ea39315d00..0754ce4f22 100644
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+++ b/doc/compute_plasticity_atom.html
@@ -1,73 +1,242 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
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-
-
-<HR>
-
-<H3>compute plasticity/atom command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID plasticity/atom 
-</PRE>
-<UL><LI>ID, group-ID are documented in compute command
-<LI>plasticity/atom = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all plasticity/atom 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the per-atom plasticity for each
-atom in a group.  This is a quantity relevant for <A HREF = "pair_peri.html">Peridynamics
-models</A>.  See <A HREF = "PDF/PDLammps_overview.pdf">this document</A>
-for an overview of LAMMPS commands for Peridynamics modeling.
-</P>
-<P>The plasticity for a Peridynamic particle is the so-called consistency
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
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+      
+    <li>compute plasticity/atom command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-plasticity-atom-command">
+<span id="index-0"></span><h1>compute plasticity/atom command<a class="headerlink" href="#compute-plasticity-atom-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID plasticity/atom
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in compute command</li>
+<li>plasticity/atom = style name of this compute command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all plasticity/atom
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the per-atom plasticity for each
+atom in a group.  This is a quantity relevant for <a class="reference internal" href="pair_peri.html"><em>Peridynamics models</em></a>.  See <a class="reference external" href="PDF/PDLammps_overview.pdf">this document</a>
+for an overview of LAMMPS commands for Peridynamics modeling.</p>
+<p>The plasticity for a Peridynamic particle is the so-called consistency
 parameter (lambda).  For elastic deformation lambda = 0, otherwise
-lambda > 0 for plastic deformation.  For details, see
-<A HREF = "#Mitchell">(Mitchell)</A> and the PDF doc included in the LAMMPS
-distro in <A HREF = "PDF/PDLammps_EPS.pdf">doc/PDF/PDLammps_EPS.pdf</A>. 
-</P>
-<P>This command can be invoked for one of the Peridynamic <A HREF = "pair_peri.html">pair
-styles</A>: peri/eps.
-</P>
-<P>The plasticity value will be 0.0 for atoms not in the specified
-compute group.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a per-atom vector, which can be accessed by
+lambda &gt; 0 for plastic deformation.  For details, see
+<a class="reference internal" href="#mitchell"><span>(Mitchell)</span></a> and the PDF doc included in the LAMMPS
+distro in <a class="reference external" href="PDF/PDLammps_EPS.pdf">doc/PDF/PDLammps_EPS.pdf</a>.</p>
+<p>This command can be invoked for one of the Peridynamic <a class="reference internal" href="pair_peri.html"><em>pair styles</em></a>: peri/eps.</p>
+<p>The plasticity value will be 0.0 for atoms not in the specified
+compute group.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a per-atom vector, which can be accessed by
 any command that uses per-atom values from a compute as input. See
-Section_howto 15 for an overview of LAMMPS output options.
-</P>
-<P>The per-atom vector values are unitlesss numbers (lambda) >= 0.0.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This compute is part of the PERI package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_damage.html">compute damage</A>, <A HREF = "compute_dilatation.html">compute
-dilatation</A>
-</P>
-<P><B>Default:</B> none 
-</P>
-<HR>
+Section_howto 15 for an overview of LAMMPS output options.</p>
+<p>The per-atom vector values are unitlesss numbers (lambda) &gt;= 0.0.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This compute is part of the PERI package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><code class="xref doc docutils literal"><span class="pre">compute</span> <span class="pre">damage</span></code>, <code class="xref doc docutils literal"><span class="pre">compute</span> <span class="pre">dilatation</span></code></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="mitchell"><strong>(Mitchell)</strong> Mitchell, &#8220;A non-local, ordinary-state-based
+viscoelasticity model for peridynamics&#8221;, Sandia National Lab Report,
+8064:1-28 (2011).</p>
+</div>
+</div>
 
-<A NAME = "Mitchell"></A>
 
-<P><B>(Mitchell)</B> Mitchell, "A non-local, ordinary-state-based
-viscoelasticity model for peridynamics", Sandia National Lab Report,
-8064:1-28 (2011).
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-
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-<HR>
-
-<H3>compute pressure command 
-</H3>
-<H3>compute pressure/cuda command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID pressure temp-ID keyword ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>pressure = style name of this compute command
-<LI>temp-ID = ID of compute that calculates temperature, can be NULL if not needed
-<LI>zero or more keywords may be appended
-<LI>keyword = <I>ke</I> or <I>pair</I> or <I>bond</I> or <I>angle</I> or <I>dihedral</I> or <I>improper</I> or <I>kspace</I> or <I>fix</I> or <I>virial</I> 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all pressure thermo_temp
-compute 1 all pressure NULL pair bond 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the pressure of the entire system
-of atoms.  The specified group must be "all".  See the <A HREF = "compute_stress_atom.html">compute
-stress/atom</A> command if you want per-atom
+      
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+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-pressure-command">
+<span id="index-0"></span><h1>compute pressure command<a class="headerlink" href="#compute-pressure-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="compute-pressure-cuda-command">
+<h1>compute pressure/cuda command<a class="headerlink" href="#compute-pressure-cuda-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID pressure temp-ID keyword ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>pressure = style name of this compute command</li>
+<li>temp-ID = ID of compute that calculates temperature, can be NULL if not needed</li>
+<li>zero or more keywords may be appended</li>
+<li>keyword = <em>ke</em> or <em>pair</em> or <em>bond</em> or <em>angle</em> or <em>dihedral</em> or <em>improper</em> or <em>kspace</em> or <em>fix</em> or <em>virial</em></li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all pressure thermo_temp
+compute 1 all pressure NULL pair bond
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the pressure of the entire system
+of atoms.  The specified group must be &#8220;all&#8221;.  See the <a class="reference internal" href="compute_stress_atom.html"><em>compute stress/atom</em></a> command if you want per-atom
 pressure (stress).  These per-atom values could be summed for a group
-of atoms via the <A HREF = "compute_reduce.html">compute reduce</A> command.
-</P>
-<P>The pressure is computed by the formula
-</P>
-<CENTER><IMG SRC = "Eqs/pressure.jpg">
-</CENTER>
-<P>where N is the number of atoms in the system (see discussion of DOF
+of atoms via the <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> command.</p>
+<p>The pressure is computed by the formula</p>
+<img alt="_images/pressure.jpg" class="align-center" src="_images/pressure.jpg" />
+<p>where N is the number of atoms in the system (see discussion of DOF
 below), Kb is the Boltzmann constant, T is the temperature, d is the
 dimensionality of the system (2 or 3 for 2d/3d), V is the system
 volume (or area in 2d), and the second term is the virial, computed
 within LAMMPS for all pairwise as well as 2-body, 3-body, and 4-body,
-and long-range interactions.  <A HREF = "fix.html">Fixes</A> that impose constraints
-(e.g. the <A HREF = "fix_shake.html">fix shake</A> command) also contribute to the
-virial term.
-</P>
-<P>A symmetric pressure tensor, stored as a 6-element vector, is also
+and long-range interactions.  <a class="reference internal" href="fix.html"><em>Fixes</em></a> that impose constraints
+(e.g. the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command) also contribute to the
+virial term.</p>
+<p>A symmetric pressure tensor, stored as a 6-element vector, is also
 calculated by this compute.  The 6 components of the vector are
 ordered xx, yy, zz, xy, xz, yz.  The equation for the I,J components
 (where I and J = x,y,z) is similar to the above formula, except that
 the first term uses components of the kinetic energy tensor and the
-second term uses components of the virial tensor:
-</P>
-<CENTER><IMG SRC = "Eqs/pressure_tensor.jpg">
-</CENTER>
-<P>If no extra keywords are listed, the entire equations above are
+second term uses components of the virial tensor:</p>
+<img alt="_images/pressure_tensor.jpg" class="align-center" src="_images/pressure_tensor.jpg" />
+<p>If no extra keywords are listed, the entire equations above are
 calculated.  This includes a kinetic energy (temperature) term and the
 virial as the sum of pair, bond, angle, dihedral, improper, kspace
 (long-range), and fix contributions to the force on each atom.  If any
 extra keywords are listed, then only those components are summed to
-compute temperature or ke and/or the virial.  The <I>virial</I> keyword
-means include all terms except the kinetic energy <I>ke</I>.
-</P>
-<P>Details of how LAMMPS computes the virial efficiently for the entire
+compute temperature or ke and/or the virial.  The <em>virial</em> keyword
+means include all terms except the kinetic energy <em>ke</em>.</p>
+<p>Details of how LAMMPS computes the virial efficiently for the entire
 system, including the effects of periodic boundary conditions is
-discussed in <A HREF = "#Thompson">(Thompson)</A>.
-</P>
-<P>The temperature and kinetic energy tensor is not calculated by this
+discussed in <a class="reference internal" href="compute_stress_atom.html#thompson"><span>(Thompson)</span></a>.</p>
+<p>The temperature and kinetic energy tensor is not calculated by this
 compute, but rather by the temperature compute specified with the
 command.  If the kinetic energy is not included in the pressure, than
 the temperature compute is not used and can be specified as NULL.
 Normally the temperature compute used by compute pressure should
 calculate the temperature of all atoms for consistency with the virial
 term, but any compute style that calculates temperature can be used,
-e.g. one that excludes frozen atoms or other degrees of freedom.
-</P>
-<P>Note that if desired the specified temperature compute can be one that
+e.g. one that excludes frozen atoms or other degrees of freedom.</p>
+<p>Note that if desired the specified temperature compute can be one that
 subtracts off a bias to calculate a temperature using only the thermal
 velocity of the atoms, e.g. by subtracting a background streaming
-velocity.  See the doc pages for individual <A HREF = "compute.html">compute
-commands</A> to determine which ones include a bias.
-</P>
-<P>Also note that the N in the first formula above is really
+velocity.  See the doc pages for individual <a class="reference internal" href="compute.html"><em>compute commands</em></a> to determine which ones include a bias.</p>
+<p>Also note that the N in the first formula above is really
 degrees-of-freedom divided by d = dimensionality, where the DOF value
-is calcluated by the temperature compute.  See the various <A HREF = "compute.html">compute
-temperature</A> styles for details.
-</P>
-<P>A compute of this style with the ID of "thermo_press" is created when
-LAMMPS starts up, as if this command were in the input script:
-</P>
-<PRE>compute thermo_press all pressure thermo_temp 
-</PRE>
-<P>where "thermo_temp" is the ID of a similarly defined compute of style
-"temp".  See the "thermo_style" command for more details.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I> suffix are functionally the same as the
+is calcluated by the temperature compute.  See the various <a class="reference internal" href="compute.html"><em>compute temperature</em></a> styles for details.</p>
+<p>A compute of this style with the ID of &#8220;thermo_press&#8221; is created when
+LAMMPS starts up, as if this command were in the input script:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute thermo_press all pressure thermo_temp
+</pre></div>
+</div>
+<p>where &#8220;thermo_temp&#8221; is the ID of a similarly defined compute of style
+&#8220;temp&#8221;.  See the &#8220;thermo_style&#8221; command for more details.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em> suffix are functionally the same as the
 corresponding style without the suffix.  They have been optimized to
 run faster, depending on your available hardware, as discussed in
-<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.  The
+<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.  The
 accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA package.  They are
-only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global scalar (the pressure) and a global
+results, except for round-off and precision issues.</p>
+<p>These accelerated styles are part of the USER-CUDA package.  They are
+only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar (the pressure) and a global
 vector of length 6 (pressure tensor), which can be accessed by indices
 1-6.  These values can be used by any command that uses global scalar
-or vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The scalar and vector values calculated by this compute are
-"intensive".  The scalar and vector values will be in pressure
-<A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_temp.html">compute temp</A>, <A HREF = "compute_stress_atom.html">compute
-stress/atom</A>,
-<A HREF = "thermo_style.html">thermo_style</A>,
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+or vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The scalar and vector values calculated by this compute are
+&#8220;intensive&#8221;.  The scalar and vector values will be in pressure
+<a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>, <a class="reference internal" href="compute_stress_atom.html"><em>compute stress/atom</em></a>,
+<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a>,</p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="thompson"><strong>(Thompson)</strong> Thompson, Plimpton, Mattson, J Chem Phys, 131, 154107 (2009).</p>
+</div>
+</div>
 
-<A NAME = "Thompson"></A>
 
-<P><B>(Thompson)</B> Thompson, Plimpton, Mattson, J Chem Phys, 131, 154107 (2009).
-</P>
-</HTML>
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diff --git a/doc/compute_property_atom.html b/doc/compute_property_atom.html
index ca449ada49..d89557b127 100644
--- a/doc/compute_property_atom.html
+++ b/doc/compute_property_atom.html
@@ -1,45 +1,161 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute property/atom command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID property/atom input1 input2 ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
-
-<LI>property/atom = style name of this compute command 
-
-<LI>input = one or more atom attributes 
-
-<PRE>  possible attributes = id, mol, proc, type, mass,
- 	                x, y, z, xs, ys, zs, xu, yu, zu, ix, iy, iz,
-		        vx, vy, vz, fx, fy, fz,
+      
+      <div class="wy-nav-content">
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+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute property/atom command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-property-atom-command">
+<span id="index-0"></span><h1>compute property/atom command<a class="headerlink" href="#compute-property-atom-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID property/atom input1 input2 ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>property/atom = style name of this compute command</li>
+<li>input = one or more atom attributes</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>possible attributes = id, mol, proc, type, mass,
+                     x, y, z, xs, ys, zs, xu, yu, zu, ix, iy, iz,
+                     vx, vy, vz, fx, fy, fz,
                         q, mux, muy, muz, mu,
                         radius, diameter, omegax, omegay, omegaz,
-			angmomx, angmomy, angmomz,
-			shapex,shapey, shapez,
-		        quatw, quati, quatj, quatk, tqx, tqy, tqz,
-			end1x, end1y, end1z, end2x, end2y, end2z,
-			corner1x, corner1y, corner1z,
-			corner2x, corner2y, corner2z,
-			corner3x, corner3y, corner3z,
-			nbonds,
+                     angmomx, angmomy, angmomz,
+                     shapex,shapey, shapez,
+                     quatw, quati, quatj, quatk, tqx, tqy, tqz,
+                     end1x, end1y, end1z, end2x, end2y, end2z,
+                     corner1x, corner1y, corner1z,
+                     corner2x, corner2y, corner2z,
+                     corner3x, corner3y, corner3z,
+                     nbonds,
                         vfrac, s0,
-			spin, eradius, ervel, erforce,
+                     spin, eradius, ervel, erforce,
                         rho, drho, e, de, cv,
-                        i_name, d_name 
-</PRE>
-<PRE>      id = atom ID
+                        i_name, d_name
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>id = atom ID
       mol = molecule ID
       proc = ID of processor that owns atom
       type = atom type
@@ -61,113 +177,168 @@
       tqx,tqy,tqz = torque on finite-size particles
       end12x, end12y, end12z = end points of line segment
       corner123x, corner123y, corner123z = corner points of triangle
-      nbonds = number of bonds assigned to an atom 
-</PRE>
-<PRE>      PERI package per-atom properties:
+      nbonds = number of bonds assigned to an atom
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>PERI package per-atom properties:
       vfrac = ???
-      s0 = ??? 
-</PRE>
-<PRE>      USER-EFF and USER-AWPMD package per-atom properties:
+      s0 = ???
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>USER-EFF and USER-AWPMD package per-atom properties:
       spin = electron spin
       eradius = electron radius
       ervel = electron radial velocity
-      erforce = electron radial force 
-</PRE>
-<PRE>      USER-SPH package per-atom properties:
+      erforce = electron radial force
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>USER-SPH package per-atom properties:
       rho = ???
       drho = ???
       e = ???
       de = ???
-      cv = ??? 
-</PRE>
-<PRE>      <A HREF = "fix_property_atom.html">fix property/atom</A> per-atom properties:
+      cv = ???
+</pre></div>
+</div>
+<pre class="literal-block">
+<a class="reference internal" href="fix_property_atom.html"><em>fix property/atom</em></a> per-atom properties:
       i_name = custom integer vector with name
-      d_name = custom integer vector with name 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all property/atom xs vx fx mux 
+      d_name = custom integer vector with name
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all property/atom xs vx fx mux
 compute 2 all property/atom type
-compute 1 all property/atom ix iy iz 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that simply stores atom attributes for each atom
+compute 1 all property/atom ix iy iz
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that simply stores atom attributes for each atom
 in the group.  This is useful so that the values can be used by other
-<A HREF = "Section_howto.html#howto_15">output commands</A> that take computes as
-inputs.  See for example, the <A HREF = "compute_reduce.html">compute reduce</A>,
-<A HREF = "fix_ave_atom.html">fix ave/atom</A>, <A HREF = "fix_ave_histo.html">fix ave/histo</A>,
-<A HREF = "fix_ave_spatial.html">fix ave/spatial</A>, and <A HREF = "variable.html">atom-style
-variable</A> commands.
-</P>
-<P>The list of possible attributes is the same as that used by the <A HREF = "dump.html">dump
-custom</A> command, which describes their meaning, with some
-additional quantities that are only defined for certain <A HREF = "atom_style.html">atom
-styles</A>.  Basically, this augmented list gives an
-input script access to any per-atom quantity stored by LAMMPS.
-</P>
-<P>The values are stored in a per-atom vector or array as discussed
+<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a> that take computes as
+inputs.  See for example, the <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a>,
+<a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>, <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a>,
+<a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>, and <a class="reference internal" href="variable.html"><em>atom-style variable</em></a> commands.</p>
+<p>The list of possible attributes is the same as that used by the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command, which describes their meaning, with some
+additional quantities that are only defined for certain <a class="reference internal" href="atom_style.html"><em>atom styles</em></a>.  Basically, this augmented list gives an
+input script access to any per-atom quantity stored by LAMMPS.</p>
+<p>The values are stored in a per-atom vector or array as discussed
 below.  Zeroes are stored for atoms not in the specified group or for
 quantities that are not defined for a particular particle in the group
-(e.g. <I>shapex</I> if the particle is not an ellipsoid).
-</P>
-<P>The additional quantities only accessible via this command, and not
-directly via the <A HREF = "dump.html">dump custom</A> command, are as follows.
-</P>
-<P><I>Shapex</I>, <I>shapey</I>, and <I>shapez</I> are defined for ellipsoidal particles
-and define the 3d shape of each particle.
-</P>
-<P><I>Quatw</I>, <I>quati</I>, <I>quatj</I>, and <I>quatk</I> are defined for ellipsoidal
+(e.g. <em>shapex</em> if the particle is not an ellipsoid).</p>
+<p>The additional quantities only accessible via this command, and not
+directly via the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command, are as follows.</p>
+<p><em>Shapex</em>, <em>shapey</em>, and <em>shapez</em> are defined for ellipsoidal particles
+and define the 3d shape of each particle.</p>
+<p><em>Quatw</em>, <em>quati</em>, <em>quatj</em>, and <em>quatk</em> are defined for ellipsoidal
 particles and body particles and store the 4-vector quaternion
-representing the orientation of each particle.  See the <A HREF = "set.html">set</A>
-command for an explanation of the quaternion vector.
-</P>
-<P><I>End1x</I>, <I>end1y</I>, <I>end1z</I>, <I>end2x</I>, <I>end2y</I>, <I>end2z</I>, are defined for
-line segment particles and define the end points of each line segment.
-</P>
-<P><I>Corner1x</I>, <I>corner1y</I>, <I>corner1z</I>, <I>corner2x</I>, <I>corner2y</I>,
-<I>corner2z</I>, <I>corner3x</I>, <I>corner3y</I>, <I>corner3z</I>, are defined for
-triangular particles and define the corner points of each triangle.
-</P>
-<P><I>Nbonds</I> is available for all molecular atom styles and refers to the
+representing the orientation of each particle.  See the <a class="reference internal" href="set.html"><em>set</em></a>
+command for an explanation of the quaternion vector.</p>
+<p><em>End1x</em>, <em>end1y</em>, <em>end1z</em>, <em>end2x</em>, <em>end2y</em>, <em>end2z</em>, are defined for
+line segment particles and define the end points of each line segment.</p>
+<p><em>Corner1x</em>, <em>corner1y</em>, <em>corner1z</em>, <em>corner2x</em>, <em>corner2y</em>,
+<em>corner2z</em>, <em>corner3x</em>, <em>corner3y</em>, <em>corner3z</em>, are defined for
+triangular particles and define the corner points of each triangle.</p>
+<p><em>Nbonds</em> is available for all molecular atom styles and refers to the
 number of explicit bonds assigned to an atom.  Note that if the
-<A HREF = "newton.html">newton bond</A> command is set to <I>on</I>, which is the
+<a class="reference internal" href="newton.html"><em>newton bond</em></a> command is set to <em>on</em>, which is the
 default, then every bond in the system is assigned to only one of the
 two atoms in the bond.  Thus a bond between atoms I,J may be tallied
-for either atom I or atom J.  If <A HREF = "newton.html">newton bond off</A> is set,
-it will be tallied with both atom I and atom J.
-</P>
-<P>The <I>i_name</I> and <I>d_name</I> attributes refer to custom integer and
+for either atom I or atom J.  If <a class="reference internal" href="newton.html"><em>newton bond off</em></a> is set,
+it will be tallied with both atom I and atom J.</p>
+<p>The <em>i_name</em> and <em>d_name</em> attributes refer to custom integer and
 floating-point properties that have been added to each atom via the
-<A HREF = "fix_property_atom.html">fix property/atom</A> command.  When that command
+<a class="reference internal" href="fix_property_atom.html"><em>fix property/atom</em></a> command.  When that command
 is used specific names are given to each attribute which are what is
-specified as the "name" portion of <I>i_name</I> or <I>d_name</I>.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a per-atom vector or per-atom array depending
+specified as the &#8220;name&#8221; portion of <em>i_name</em> or <em>d_name</em>.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a per-atom vector or per-atom array depending
 on the number of input values.  If a single input is specified, a
 per-atom vector is produced.  If two or more inputs are specified, a
 per-atom array is produced where the number of columns = the number of
 inputs.  The vector or array can be accessed by any command that uses
-per-atom values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The vector or array values will be in whatever <A HREF = "units.html">units</A> the
+per-atom values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The vector or array values will be in whatever <a class="reference internal" href="units.html"><em>units</em></a> the
 corresponding attribute is in, e.g. velocity units for vx, charge
-units for q, etc.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dump.html">dump custom</A>, <A HREF = "compute_reduce.html">compute reduce</A>, <A HREF = "fix_ave_atom.html">fix
-ave/atom</A>, <A HREF = "fix_ave_spatial.html">fix ave/spatial</A>,
-<A HREF = "fix_property_atom.html">fix property/atom</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+units for q, etc.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dump.html"><em>dump custom</em></a>, <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a>, <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>, <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>,
+<a class="reference internal" href="fix_property_atom.html"><em>fix property/atom</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
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\ No newline at end of file
diff --git a/doc/compute_property_chunk.html b/doc/compute_property_chunk.html
index cf4cc03019..b1ed2e54f8 100644
--- a/doc/compute_property_chunk.html
+++ b/doc/compute_property_chunk.html
@@ -1,127 +1,291 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>compute property/chunk command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID property/chunk chunkID input1 input2 ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
-
-<LI>property/chunk = style name of this compute command 
-
-<LI>input = one or more attributes 
-
-<PRE>  attributes = count, id, coord1, coord2, coord3
-    count = # of atoms in chunk 
-    id = original chunk IDs before compression by <A HREF = "compute_chunk_atom.html">compute chunk/atom</A>
-    coord123 = coordinates for spatial bins calculated by <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all property/chunk count
-compute 1 all property/chunk ID coord1 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that stores the specified attributes of chunks of
-atoms.
-</P>
-<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command, which assigns each atom
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute property/chunk command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-property-chunk-command">
+<span id="index-0"></span><h1>compute property/chunk command<a class="headerlink" href="#compute-property-chunk-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID property/chunk chunkID input1 input2 ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>property/chunk = style name of this compute command</li>
+<li>input = one or more attributes</li>
+</ul>
+<pre class="literal-block">
+attributes = count, id, coord1, coord2, coord3
+    count = # of atoms in chunk
+    id = original chunk IDs before compression by <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a>
+    coord123 = coordinates for spatial bins calculated by <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a>
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all property/chunk count
+compute 1 all property/chunk ID coord1
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that stores the specified attributes of chunks of
+atoms.</p>
+<p>In LAMMPS, chunks are collections of atoms defined by a <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
 as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
-23</A> for details of how chunks can be
+molecule or atoms in a spatial bin.  See the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> doc page and &#8220;<a class="reference internal" href="Section_howto.html#howto-23"><span>Section_howto 23</span></a> for details of how chunks can be
 defined and examples of how they can be used to measure properties of
-a system.
-</P>
-<P>This compute calculates and stores the specified attributes of chunks
-as global data so they can be accessed by other <A HREF = "Section_howto.html#howto_15">output
-commands</A> and used in conjunction with
-other commands that generate per-chunk data, such as <A HREF = "compute_com_chunk.html">compute
-com/chunk</A> or <A HREF = "compute_msd_chunk.html">compute
-msd/chunk</A>.
-</P>
-<P>Note that only atoms in the specified group contribute to the
-calculation of the <I>count</I> attribute.  The <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command defines its own group;
+a system.</p>
+<p>This compute calculates and stores the specified attributes of chunks
+as global data so they can be accessed by other <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a> and used in conjunction with
+other commands that generate per-chunk data, such as <a class="reference internal" href="compute_com_chunk.html"><em>compute com/chunk</em></a> or <a class="reference internal" href="compute_msd_chunk.html"><em>compute msd/chunk</em></a>.</p>
+<p>Note that only atoms in the specified group contribute to the
+calculation of the <em>count</em> attribute.  The <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command defines its own group;
 atoms will have a chunk ID = 0 if they are not in that group,
 signifying they are not assigned to a chunk, and will thus also not
-contribute to this calculation.  You can specify the "all" group for
+contribute to this calculation.  You can specify the &#8220;all&#8221; group for
 this command if you simply want to include atoms with non-zero chunk
-IDs.
-</P>
-<P>The <I>count</I> attribute is the number of atoms in the chunk.
-</P>
-<P>The <I>id</I> attribute stores the original chunk ID for each chunk.  It
-can only be used if the <I>compress</I> keyword was set to <I>yes</I> for the
-<A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command referenced by
+IDs.</p>
+<p>The <em>count</em> attribute is the number of atoms in the chunk.</p>
+<p>The <em>id</em> attribute stores the original chunk ID for each chunk.  It
+can only be used if the <em>compress</em> keyword was set to <em>yes</em> for the
+<a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command referenced by
 chunkID.  This means that the original chunk IDs (e.g. molecule IDs)
 will have been compressed to remove chunk IDs with no atoms assigned
 to them.  Thus a compresed chunk ID of 3 may correspond to an original
-chunk ID (molecule ID in this case) of 415.  The <I>id</I> attribute will
-then be 415 for the 3rd chunk.
-</P>
-<P>The <I>coordN</I> attributes can only be used if a <I>binning</I> style was used
-in the <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command referenced
-by chunkID.  For <I>bin/1d</I>, <I>bin/2d</I>, and <I>bin/3d</I> styles the attribute
+chunk ID (molecule ID in this case) of 415.  The <em>id</em> attribute will
+then be 415 for the 3rd chunk.</p>
+<p>The <em>coordN</em> attributes can only be used if a <em>binning</em> style was used
+in the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command referenced
+by chunkID.  For <em>bin/1d</em>, <em>bin/2d</em>, and <em>bin/3d</em> styles the attribute
 is the center point of the bin in the corresponding dimension.  Style
-<I>bin/1d</I> only defines a <I>coord1</I> attribute.  Style <I>bin/2d</I> adds a
-<I>coord2</I> attribute.  Style <I>bin/3d</I> adds a <I>coord3</I> attribute.
-</P>
-<P>Note that if the value of the <I>units</I> keyword used in the <A HREF = "compute_chunk_atom.html">compute
-chunk/atom command</A> is <I>box</I> or <I>lattice</I>, the
-<I>coordN</I> attributes will be in distance <A HREF = "units.html">units</A>.  If the
-value of the <I>units</I> keyword is <I>reduced</I>, the <I>coordN</I> attributes
-will be in unitless reduced units (0-1).
-</P>
-<P>The simplest way to output the results of the compute property/chunk
-calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
-command, for example:
-</P>
-<PRE>compute cc1 all chunk/atom molecule
+<em>bin/1d</em> only defines a <em>coord1</em> attribute.  Style <em>bin/2d</em> adds a
+<em>coord2</em> attribute.  Style <em>bin/3d</em> adds a <em>coord3</em> attribute.</p>
+<p>Note that if the value of the <em>units</em> keyword used in the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom command</em></a> is <em>box</em> or <em>lattice</em>, the
+<em>coordN</em> attributes will be in distance <a class="reference internal" href="units.html"><em>units</em></a>.  If the
+value of the <em>units</em> keyword is <em>reduced</em>, the <em>coordN</em> attributes
+will be in unitless reduced units (0-1).</p>
+<p>The simplest way to output the results of the compute property/chunk
+calculation to a file is to use the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>
+command, for example:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute cc1 all chunk/atom molecule
 compute myChunk1 all property/chunk cc1
 compute myChunk2 all com/chunk cc1
-fix 1 all ave/time 100 1 100 c_myChunk1 c_myChunk2 file tmp.out mode vector 
-</PRE>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global vector or global array depending on
+fix 1 all ave/time 100 1 100 c_myChunk1 c_myChunk2 file tmp.out mode vector
+</pre></div>
+</div>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global vector or global array depending on
 the number of input values.  The length of the vector or number of
-rows in the array is the number of chunks.
-</P>
-<P>This compute calculates a global vector or global array where the
-number of rows = the number of chunks <I>Nchunk</I> as calculated by the
-specified <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command.  If a
+rows in the array is the number of chunks.</p>
+<p>This compute calculates a global vector or global array where the
+number of rows = the number of chunks <em>Nchunk</em> as calculated by the
+specified <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.  If a
 single input is specified, a global vector is produced.  If two or
 more inputs are specified, a global array is produced where the number
 of columns = the number of inputs.  The vector or array can be
 accessed by any command that uses global values from a compute as
-input.  See <A HREF = "Section_howto.html#howto_15">this section</A> for an overview
-of LAMMPS output options.
-</P>
-<P>The vector or array values are "intensive".  The values will be
-unitless or in the units discussed above.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_ave_chunk.html">fix ave/chunk</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview
+of LAMMPS output options.</p>
+<p>The vector or array values are &#8220;intensive&#8221;.  The values will be
+unitless or in the units discussed above.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
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\ No newline at end of file
diff --git a/doc/compute_property_local.html b/doc/compute_property_local.html
index 440fa21fe2..6880ac42ce 100644
--- a/doc/compute_property_local.html
+++ b/doc/compute_property_local.html
@@ -1,34 +1,150 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+  
+  <title>compute property/local command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
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+    
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+      <div class="wy-side-nav-search">
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+        </a>
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+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>compute property/local command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID property/local input1 input2 ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
-
-<LI>property/local = style name of this compute command 
-
-<LI>input = one or more attributes 
-
-<PRE>  possible attributes = natom1 natom2 ntype1 ntype2
-		        patom1 patom2 ptype1 ptype2
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute property/local command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-property-local-command">
+<span id="index-0"></span><h1>compute property/local command<a class="headerlink" href="#compute-property-local-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID property/local input1 input2 ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>property/local = style name of this compute command</li>
+<li>input = one or more attributes</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>possible attributes = natom1 natom2 ntype1 ntype2
+                     patom1 patom2 ptype1 ptype2
                         batom1 batom2 btype
                         aatom1 aatom2 aatom3 atype
                         datom1 datom2 datom3 dtype
-                        iatom1 iatom2 iatom3 itype 
-</PRE>
-<PRE>     natom1, natom2 = IDs of 2 atoms in each pair (within neighbor cutoff)
+                        iatom1 iatom2 iatom3 itype
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>natom1, natom2 = IDs of 2 atoms in each pair (within neighbor cutoff)
      ntype1, ntype2 = type of 2 atoms in each pair (within neighbor cutoff)
      patom1, patom2 = IDs of 2 atoms in each pair (within force cutoff)
      ptype1, ptype2 = type of 2 atoms in each pair (within force cutoff)
@@ -39,113 +155,167 @@
      datom1, datom2, datom3, datom4 = IDs of 4 atoms in each dihedral
      dtype = dihedral type of each dihedral
      iatom1, iatom2, iatom3, iatom4 = IDs of 4 atoms in each improper
-     itype = improper type of each improper 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all property/local btype batom1 batom2
-compute 1 all property/local atype aatom2 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that stores the specified attributes as local
-data so it can be accessed by other <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  If the input attributes refer
+     itype = improper type of each improper
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all property/local btype batom1 batom2
+compute 1 all property/local atype aatom2
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that stores the specified attributes as local
+data so it can be accessed by other <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  If the input attributes refer
 to bond information, then the number of datums generated, aggregated
 across all processors, equals the number of bonds in the system.
-Ditto for pairs, angles, etc.
-</P>
-<P>If multiple input attributes are specified then they must all generate
+Ditto for pairs, angles, etc.</p>
+<p>If multiple input attributes are specified then they must all generate
 the same amount of information, so that the resulting local array has
 the same number of rows for each column.  This means that only bond
 attributes can be specified together, or angle attributes, etc.  Bond
 and angle attributes can not be mixed in the same compute
-property/local command.
-</P>
-<P>If the inputs are pair attributes, the local data is generated by
+property/local command.</p>
+<p>If the inputs are pair attributes, the local data is generated by
 looping over the pairwise neighbor list.  Info about an individual
 pairwise interaction will only be included if both atoms in the pair
-are in the specified compute group.  For <I>natom1</I> and <I>natom2</I>, all
+are in the specified compute group.  For <em>natom1</em> and <em>natom2</em>, all
 atom pairs in the neighbor list are considered (out to the neighbor
-cutoff = force cutoff + <A HREF = "neighbor.html">neighbor skin</A>).  For <I>patom1</I>
-and <I>patom2</I>, the distance between the atoms must be less than the
+cutoff = force cutoff + <a class="reference internal" href="neighbor.html"><em>neighbor skin</em></a>).  For <em>patom1</em>
+and <em>patom2</em>, the distance between the atoms must be less than the
 force cutoff distance for that pair to be included, as defined by the
-<A HREF = "pair_style.html">pair_style</A> and <A HREF = "pair_coeff.html">pair_coeff</A>
-commands.
-</P>
-<P>If the inputs are bond, angle, etc attributes, the local data is
+<a class="reference internal" href="pair_style.html"><em>pair_style</em></a> and <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>
+commands.</p>
+<p>If the inputs are bond, angle, etc attributes, the local data is
 generated by looping over all the atoms owned on a processor and
 extracting bond, angle, etc info.  For bonds, info about an individual
 bond will only be included if both atoms in the bond are in the
-specified compute group.  Likewise for angles, dihedrals, etc.
-</P>
-<P>For bonds and angles, a bonds/angles that have been broken by setting
+specified compute group.  Likewise for angles, dihedrals, etc.</p>
+<p>For bonds and angles, a bonds/angles that have been broken by setting
 their bond/angle type to 0 will not be included.  Bonds/angles that
-have been turned off (see the <A HREF = "fix_shake.html">fix shake</A> or
-<A HREF = "delete_bonds.html">delete_bonds</A> commands) by setting their bond/angle
+have been turned off (see the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> or
+<a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a> commands) by setting their bond/angle
 type negative are written into the file.  This is consistent with the
-<A HREF = "compute_bond_local.html">compute bond/local</A> and <A HREF = "compute_angle_local.html">compute
-angle/local</A> commands
-</P>
-<P>Note that as atoms migrate from processor to processor, there will be
+<a class="reference internal" href="compute_bond_local.html"><em>compute bond/local</em></a> and <a class="reference internal" href="compute_angle_local.html"><em>compute angle/local</em></a> commands</p>
+<p>Note that as atoms migrate from processor to processor, there will be
 no consistent ordering of the entries within the local vector or array
 from one timestep to the next.  The only consistency that is
 guaranteed is that the ordering on a particular timestep will be the
 same for local vectors or arrays generated by other compute commands.
-For example, output from the <A HREF = "compute_bond_local.html">compute
-bond/local</A> command can be combined with bond
-atom indices from this command and output by the <A HREF = "dump.html">dump
-local</A> command in a consistent way.
-</P>
-<P>The <I>natom1</I> and <I>natom2</I>, or <I>patom1</I> and <I>patom2</I> attributes refer
+For example, output from the <a class="reference internal" href="compute_bond_local.html"><em>compute bond/local</em></a> command can be combined with bond
+atom indices from this command and output by the <a class="reference internal" href="dump.html"><em>dump local</em></a> command in a consistent way.</p>
+<p>The <em>natom1</em> and <em>natom2</em>, or <em>patom1</em> and <em>patom2</em> attributes refer
 to the atom IDs of the 2 atoms in each pairwise interaction computed
-by the <A HREF = "pair_style.html">pair_style</A> command.  The <I>ntype1</I> and
-<I>ntype2</I>, or <I>ptype1</I> and <I>ptype2</I> attributes refer to the atom types
-of the 2 atoms in each pairwise interaction.
-</P>
-<P>IMPORTANT NOTE: For pairs, if two atoms I,J are involved in 1-2, 1-3,
+by the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> command.  The <em>ntype1</em> and
+<em>ntype2</em>, or <em>ptype1</em> and <em>ptype2</em> attributes refer to the atom types
+of the 2 atoms in each pairwise interaction.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">For pairs, if two atoms I,J are involved in 1-2, 1-3,
 1-4 interactions within the molecular topology, their pairwise
 interaction may be turned off, and thus they may not appear in the
 neighbor list, and will not be part of the local data created by this
 command.  More specifically, this may be true of I,J pairs with a
 weighting factor of 0.0; pairs with a non-zero weighting factor are
 included.  The weighting factors for 1-2, 1-3, and 1-4 pairwise
-interactions are set by the <A HREF = "special_bonds.html">special_bonds</A>
-command.
-</P>
-<P>The <I>batom1</I> and <I>batom2</I> attributes refer to the atom IDs of the 2
-atoms in each <A HREF = "bond_style.html">bond</A>.  The <I>btype</I> attribute refers to
+interactions are set by the <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a>
+command.</p>
+</div>
+<p>The <em>batom1</em> and <em>batom2</em> attributes refer to the atom IDs of the 2
+atoms in each <a class="reference internal" href="bond_style.html"><em>bond</em></a>.  The <em>btype</em> attribute refers to
 the type of the bond, from 1 to Nbtypes = # of bond types.  The number
 of bond types is defined in the data file read by the
-<A HREF = "read_data.html">read_data</A> command.
-</P>
-<P>The attributes that start with "a", "d", "i", refer to similar values
-for <A HREF = "angle_style.html">angles</A>, <A HREF = "dihedral_style.html">dihedrals</A>, and
-<A HREF = "improper_style.html">impropers</A>.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a local vector or local array depending on the
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command.</p>
+<p>The attributes that start with &#8220;a&#8221;, &#8220;d&#8221;, &#8220;i&#8221;, refer to similar values
+for <a class="reference internal" href="angle_style.html"><em>angles</em></a>, <a class="reference internal" href="dihedral_style.html"><em>dihedrals</em></a>, and
+<a class="reference internal" href="improper_style.html"><em>impropers</em></a>.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a local vector or local array depending on the
 number of input values.  The length of the vector or number of rows in
 the array is the number of bonds, angles, etc.  If a single input is
 specified, a local vector is produced.  If two or more inputs are
 specified, a local array is produced where the number of columns = the
 number of inputs.  The vector or array can be accessed by any command
-that uses local values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The vector or array values will be integers that correspond to the
-specified attribute.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dump.html">dump local</A>, <A HREF = "compute_reduce.html">compute reduce</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+that uses local values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The vector or array values will be integers that correspond to the
+specified attribute.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dump.html"><em>dump local</em></a>, <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
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+          </div>
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+  
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diff --git a/doc/compute_rdf.html b/doc/compute_rdf.html
index c2af825cc2..2852014ef7 100644
--- a/doc/compute_rdf.html
+++ b/doc/compute_rdf.html
@@ -1,154 +1,329 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute rdf command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID rdf Nbin itype1 jtype1 itype2 jtype2 ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>rdf = style name of this compute command
-<LI>Nbin = number of RDF bins
-<LI>itypeN = central atom type for Nth RDF histogram (see asterisk form below)
-<LI>jtypeN = distribution atom type for Nth RDF histogram (see asterisk form below) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all rdf 100
+      
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+      
+    <li>compute rdf command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-rdf-command">
+<span id="index-0"></span><h1>compute rdf command<a class="headerlink" href="#compute-rdf-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID rdf Nbin itype1 jtype1 itype2 jtype2 ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>rdf = style name of this compute command</li>
+<li>Nbin = number of RDF bins</li>
+<li>itypeN = central atom type for Nth RDF histogram (see asterisk form below)</li>
+<li>jtypeN = distribution atom type for Nth RDF histogram (see asterisk form below)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all rdf 100
 compute 1 all rdf 100 1 1
 compute 1 all rdf 100 * 3
 compute 1 fluid rdf 500 1 1 1 2 2 1 2 2
-compute 1 fluid rdf 500 1*3 2 5 *10 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the radial distribution function
+compute 1 fluid rdf 500 1*3 2 5 *10
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the radial distribution function
 (RDF), also called g(r), and the coordination number for a group of
 particles.  Both are calculated in histogram form by binning pairwise
-distances into <I>Nbin</I> bins from 0.0 to the maximum force cutoff
-defined by the <A HREF = "pair_style.html">pair_style</A> command.  The bins are of
+distances into <em>Nbin</em> bins from 0.0 to the maximum force cutoff
+defined by the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> command.  The bins are of
 uniform size in radial distance.  Thus a single bin encompasses a thin
-shell of distances in 3d and a thin ring of distances in 2d.
-</P>
-<P>IMPORTANT NOTE: If you have a bonded system, then the settings of
-<A HREF = "special_bonds.html">special_bonds</A> command can remove pairwise
+shell of distances in 3d and a thin ring of distances in 2d.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you have a bonded system, then the settings of
+<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command can remove pairwise
 interactions between atoms in the same bond, angle, or dihedral.  This
-is the default setting for the <A HREF = "special_bonds.html">special_bonds</A>
+is the default setting for the <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a>
 command, and means those pairwise interactions do not appear in the
 neighbor list.  Because this fix uses the neighbor list, it also means
 those pairs will not be included in the RDF.  One way to get around
-this, is to write a dump file, and use the <A HREF = "rerun.html">rerun</A> command
+this, is to write a dump file, and use the <a class="reference internal" href="rerun.html"><em>rerun</em></a> command
 to compute the RDF for snapshots in the dump file.  The rerun script
-can use a <A HREF = "special_bonds.html">special_bonds</A> command that includes all
-pairs in the neighbor list.
-</P>
-<P>The <I>itypeN</I> and <I>jtypeN</I> arguments are optional.  These arguments
+can use a <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command that includes all
+pairs in the neighbor list.</p>
+</div>
+<p>The <em>itypeN</em> and <em>jtypeN</em> arguments are optional.  These arguments
 must come in pairs.  If no pairs are listed, then a single histogram
 is computed for g(r) between all atom types.  If one or more pairs are
 listed, then a separate histogram is generated for each
-<I>itype</I>,<I>jtype</I> pair.
-</P>
-<P>The <I>itypeN</I> and <I>jtypeN</I> settings can be specified in one of two
+<em>itype</em>,*jtype* pair.</p>
+<p>The <em>itypeN</em> and <em>jtypeN</em> settings can be specified in one of two
 ways.  An explicit numeric value can be used, as in the 4th example
 above.  Or a wild-card asterisk can be used to specify a range of atom
-types.  This takes the form "*" or "*n" or "n*" or "m*n".  If N = the
+types.  This takes the form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N = the
 number of atom types, then an asterisk with no numeric values means
 all types from 1 to N.  A leading asterisk means all types from 1 to n
 (inclusive).  A trailing asterisk means all types from n to N
 (inclusive).  A middle asterisk means all types from m to n
-(inclusive).
-</P>
-<P>If both <I>itypeN</I> and <I>jtypeN</I> are single values, as in the 4th example
-above, this means that a g(r) is computed where atoms of type <I>itypeN</I>
-are the central atom, and atoms of type <I>jtypeN</I> are the distribution
-atom.  If either <I>itypeN</I> and <I>jtypeN</I> represent a range of values via
+(inclusive).</p>
+<p>If both <em>itypeN</em> and <em>jtypeN</em> are single values, as in the 4th example
+above, this means that a g(r) is computed where atoms of type <em>itypeN</em>
+are the central atom, and atoms of type <em>jtypeN</em> are the distribution
+atom.  If either <em>itypeN</em> and <em>jtypeN</em> represent a range of values via
 the wild-card asterisk, as in the 5th example above, this means that a
 g(r) is computed where atoms of any of the range of types represented
-by <I>itypeN</I> are the central atom, and atoms of any of the range of
-types represented by <I>jtypeN</I> are the distribution atom.
-</P>
-<P>Pairwise distances are generated by looping over a pairwise neighbor
-list, just as they would be in a <A HREF = "pair_style.html">pair_style</A>
+by <em>itypeN</em> are the central atom, and atoms of any of the range of
+types represented by <em>jtypeN</em> are the distribution atom.</p>
+<p>Pairwise distances are generated by looping over a pairwise neighbor
+list, just as they would be in a <a class="reference internal" href="pair_style.html"><em>pair_style</em></a>
 computation.  The distance between two atoms I and J is included in a
-specific histogram if the following criteria are met:
-</P>
-<UL><LI>atoms I,J are both in the specified compute group
-<LI>the distance between atoms I,J is less than the maximum force cutoff
-<LI>the type of the I atom matches itypeN (one or a range of types)
-<LI>the type of the J atom matches jtypeN (one or a range of types) 
-</UL>
-<P>It is OK if a particular pairwise distance is included in more than
-one individual histogram, due to the way the <I>itypeN</I> and <I>jtypeN</I>
-arguments are specified.
-</P>
-<P>The g(r) value for a bin is calculated from the histogram count by
+specific histogram if the following criteria are met:</p>
+<ul class="simple">
+<li>atoms I,J are both in the specified compute group</li>
+<li>the distance between atoms I,J is less than the maximum force cutoff</li>
+<li>the type of the I atom matches itypeN (one or a range of types)</li>
+<li>the type of the J atom matches jtypeN (one or a range of types)</li>
+</ul>
+<p>It is OK if a particular pairwise distance is included in more than
+one individual histogram, due to the way the <em>itypeN</em> and <em>jtypeN</em>
+arguments are specified.</p>
+<p>The g(r) value for a bin is calculated from the histogram count by
 scaling it by the idealized number of how many counts there would be
-if atoms of type <I>jtypeN</I> were uniformly distributed.  Thus it
-involves the count of <I>itypeN</I> atoms, the count of <I>jtypeN</I> atoms, the
-volume of the entire simulation box, and the volume of the bin's thin
-shell in 3d (or the area of the bin's thin ring in 2d).
-</P>
-<P>A coordination number coord(r) is also calculated, which is the number
-of atoms of type <I>jtypeN</I> within the current bin or closer, averaged
-over atoms of type <I>itypeN</I>.  This is calculated as the area- or
+if atoms of type <em>jtypeN</em> were uniformly distributed.  Thus it
+involves the count of <em>itypeN</em> atoms, the count of <em>jtypeN</em> atoms, the
+volume of the entire simulation box, and the volume of the bin&#8217;s thin
+shell in 3d (or the area of the bin&#8217;s thin ring in 2d).</p>
+<p>A coordination number coord(r) is also calculated, which is the number
+of atoms of type <em>jtypeN</em> within the current bin or closer, averaged
+over atoms of type <em>itypeN</em>.  This is calculated as the area- or
 volume-weighted sum of g(r) values over all bins up to and including
 the current bin, multiplied by the global average volume density of
-atoms of type jtypeN.
-</P>
-<P>The simplest way to output the results of the compute rdf calculation
-to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A> command, for
-example:
-</P>
-<PRE>compute myRDF all rdf 50
-fix 1 all ave/time 100 1 100 c_myRDF file tmp.rdf mode vector 
-</PRE>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global array with the number of rows =
-<I>Nbins</I>, and the number of columns = 1 + 2*Npairs, where Npairs is the
+atoms of type jtypeN.</p>
+<p>The simplest way to output the results of the compute rdf calculation
+to a file is to use the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command, for
+example:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute myRDF all rdf 50
+fix 1 all ave/time 100 1 100 c_myRDF file tmp.rdf mode vector
+</pre></div>
+</div>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global array with the number of rows =
+<em>Nbins</em>, and the number of columns = 1 + 2*Npairs, where Npairs is the
 number of I,J pairings specified.  The first column has the bin
 coordinate (center of the bin), Each successive set of 2 columns has
-the g(r) and coord(r) values for a specific set of <I>itypeN</I> versus
-<I>jtypeN</I> interactions, as described above.  These values can be used
+the g(r) and coord(r) values for a specific set of <em>itypeN</em> versus
+<em>jtypeN</em> interactions, as described above.  These values can be used
 by any command that uses a global values from a compute as input.  See
-<A HREF = "Section_howto.html#howto_15">Section_howto 15</A> for an overview of
-LAMMPS output options.
-</P>
-<P>The array values calculated by this compute are all "intensive".
-</P>
-<P>The first column of array values will be in distance
-<A HREF = "units.html">units</A>.  The g(r) columns of array values are normalized
-numbers >= 0.0.  The coordination number columns of array values are
-also numbers >= 0.0.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>The RDF is not computed for distances longer than the force cutoff,
-since processors (in parallel) don't know about atom coordinates for
+<a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of
+LAMMPS output options.</p>
+<p>The array values calculated by this compute are all &#8220;intensive&#8221;.</p>
+<p>The first column of array values will be in distance
+<a class="reference internal" href="units.html"><em>units</em></a>.  The g(r) columns of array values are normalized
+numbers &gt;= 0.0.  The coordination number columns of array values are
+also numbers &gt;= 0.0.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>The RDF is not computed for distances longer than the force cutoff,
+since processors (in parallel) don&#8217;t know about atom coordinates for
 atoms further away than that distance.  If you want an RDF for larger
-distances, you can use the <A HREF = "rerun.html">rerun</A> command to post-process
+distances, you can use the <a class="reference internal" href="rerun.html"><em>rerun</em></a> command to post-process
 a dump file. The definition of g(r) used by LAMMPS is only appropriate
 for characterizing atoms that are uniformly distributed throughout the
 simulation cell. In such cases, the coordination number is still
 correct and meaningful.  As an example, if a large simulation cell
-contains only one atom of type <I>itypeN</I> and one of <I>jtypeN</I>, then g(r)
+contains only one atom of type <em>itypeN</em> and one of <em>jtypeN</em>, then g(r)
 will register an arbitrarily large spike at whatever distance they
 happen to be at, and zero everywhere else.  coord(r) will show a step
-change from zero to one at the location of the spike in g(r).
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_ave_time.html">fix ave/time</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+change from zero to one at the location of the spike in g(r).</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
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diff --git a/doc/compute_reduce.html b/doc/compute_reduce.html
index ce267fe4e5..abe0a590e3 100644
--- a/doc/compute_reduce.html
+++ b/doc/compute_reduce.html
@@ -1,84 +1,201 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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-
-
-<HR>
-
-<H3>compute reduce command 
-</H3>
-<H3>compute reduce/region command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID style arg mode input1 input2 ... keyword args ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
-
-<LI>style = <I>reduce</I> or <I>reduce/region</I> 
-
-<PRE>  <I>reduce</I> arg = none
-  <I>reduce/region</I> arg = region-ID
-    region-ID = ID of region to use for choosing atoms 
-</PRE>
-<LI>mode = <I>sum</I> or <I>min</I> or <I>max</I> or <I>ave</I> or <I>sumsq</I> or <I>avesq</I> 
-
-<LI>one or more inputs can be listed 
-
-<LI>input = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[N], f_ID, f_ID[N], v_name 
-
-<PRE>  x,y,z,vx,vy,vz,fx,fy,fz = atom attribute (position, velocity, force component)
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute reduce command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-reduce-command">
+<span id="index-0"></span><h1>compute reduce command<a class="headerlink" href="#compute-reduce-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="compute-reduce-region-command">
+<h1>compute reduce/region command<a class="headerlink" href="#compute-reduce-region-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID style arg mode input1 input2 ... keyword args ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>style = <em>reduce</em> or <em>reduce/region</em></li>
+</ul>
+<pre class="literal-block">
+<em>reduce</em> arg = none
+  <em>reduce/region</em> arg = region-ID
+    region-ID = ID of region to use for choosing atoms
+</pre>
+<ul class="simple">
+<li>mode = <em>sum</em> or <em>min</em> or <em>max</em> or <em>ave</em> or <em>sumsq</em> or <em>avesq</em></li>
+<li>one or more inputs can be listed</li>
+<li>input = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[N], f_ID, f_ID[N], v_name</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>x,y,z,vx,vy,vz,fx,fy,fz = atom attribute (position, velocity, force component)
   c_ID = per-atom or local vector calculated by a compute with ID
   c_ID[I] = Ith column of per-atom or local array calculated by a compute with ID
   f_ID = per-atom or local vector calculated by a fix with ID
   f_ID[I] = Ith column of per-atom or local array calculated by a fix with ID
-  v_name = per-atom vector calculated by an atom-style variable with name 
-</PRE>
-<LI>zero or more keyword/args pairs may be appended 
-
-<LI>keyword = <I>replace</I> 
-
-<PRE>  <I>replace</I> args = vec1 vec2
+  v_name = per-atom vector calculated by an atom-style variable with name
+</pre></div>
+</div>
+<ul class="simple">
+<li>zero or more keyword/args pairs may be appended</li>
+<li>keyword = <em>replace</em></li>
+</ul>
+<pre class="literal-block">
+<em>replace</em> args = vec1 vec2
     vec1 = reduced value from this input vector will be replaced
-    vec2 = replace it with vec1[N] where N is index of max/min value from vec2 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all reduce sum c_force
+    vec2 = replace it with vec1[N] where N is index of max/min value from vec2
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all reduce sum c_force
 compute 1 all reduce/region subbox sum c_force
 compute 2 all reduce min c_press[2] f_ave v_myKE
-compute 3 fluid reduce max c_index[1] c_index[2] c_dist replace 1 3 replace 2 3 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a calculation that "reduces" one or more vector inputs into
+compute 3 fluid reduce max c_index[1] c_index[2] c_dist replace 1 3 replace 2 3
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a calculation that &#8220;reduces&#8221; one or more vector inputs into
 scalar values, one per listed input.  The inputs can be per-atom or
 local quantities; they cannot be global quantities.  Atom attributes
-are per-atom quantities, <A HREF = "compute.html">computes</A> and <A HREF = "fix.html">fixes</A>
-may generate any of the three kinds of quantities, and <A HREF = "variable.html">atom-style
-variables</A> generate per-atom quantities.  See the
-<A HREF = "variable">variable</A> command and its special functions which can
+are per-atom quantities, <a class="reference internal" href="compute.html"><em>computes</em></a> and <a class="reference internal" href="fix.html"><em>fixes</em></a>
+may generate any of the three kinds of quantities, and <a class="reference internal" href="variable.html"><em>atom-style variables</em></a> generate per-atom quantities.  See the
+<a class="reference external" href="variable">variable</a> command and its special functions which can
 perform the same operations as the compute reduce command on global
-vectors.
-</P>
-<P>The reduction operation is specified by the <I>mode</I> setting.  The <I>sum</I>
-option adds the values in the vector into a global total.  The <I>min</I>
-or <I>max</I> options find the minimum or maximum value across all vector
-values.  The <I>ave</I> setting adds the vector values into a global total,
-then divides by the number of values in the vector.  The <I>sumsq</I>
+vectors.</p>
+<p>The reduction operation is specified by the <em>mode</em> setting.  The <em>sum</em>
+option adds the values in the vector into a global total.  The <em>min</em>
+or <em>max</em> options find the minimum or maximum value across all vector
+values.  The <em>ave</em> setting adds the vector values into a global total,
+then divides by the number of values in the vector.  The <em>sumsq</em>
 option sums the square of the values in the vector into a global
-total.  The <I>avesq</I> setting does the same as <I>sumsq</I>, then divdes the
+total.  The <em>avesq</em> setting does the same as <em>sumsq</em>, then divdes the
 sum of squares by the number of values.  The last two options can be
 useful for calculating the variance of some quantity, e.g. variance =
-sumsq - ave^2.
-</P>
-<P>Each listed input is operated on independently.  For per-atom inputs,
+sumsq - ave^2.</p>
+<p>Each listed input is operated on independently.  For per-atom inputs,
 the group specified with this command means only atoms within the
 group contribute to the result.  For per-atom inputs, if the compute
 reduce/region command is used, the atoms must also currently be within
@@ -86,115 +203,159 @@ the region.  Note that an input that produces per-atom quantities may
 define its own group which affects the quantities it returns.  For
 example, if a compute is used as an input which generates a per-atom
 vector, it will generate values of 0.0 for atoms that are not in the
-group specified for that compute.
-</P>
-<P>Each listed input can be an atom attribute (position, velocity, force
-component) or can be the result of a <A HREF = "compute.html">compute</A> or
-<A HREF = "fix.html">fix</A> or the evaluation of an atom-style
-<A HREF = "variable.html">variable</A>.
-</P>
-<P>The atom attribute values (x,y,z,vx,vy,vz,fx,fy,fz) are
+group specified for that compute.</p>
+<p>Each listed input can be an atom attribute (position, velocity, force
+component) or can be the result of a <a class="reference internal" href="compute.html"><em>compute</em></a> or
+<a class="reference internal" href="fix.html"><em>fix</em></a> or the evaluation of an atom-style
+<a class="reference internal" href="variable.html"><em>variable</em></a>.</p>
+<p>The atom attribute values (x,y,z,vx,vy,vz,fx,fy,fz) are
 self-explanatory.  Note that other atom attributes can be used as
-inputs to this fix by using the <A HREF = "compute_property_atom.html">compute
-property/atom</A> command and then specifying
-an input value from that compute.
-</P>
-<P>If a value begins with "c_", a compute ID must follow which has been
+inputs to this fix by using the <a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a> command and then specifying
+an input value from that compute.</p>
+<p>If a value begins with &#8220;<a href="#id1"><span class="problematic" id="id2">c_</span></a>&#8221;, a compute ID must follow which has been
 previously defined in the input script.  Computes can generate
 per-atom or local quantities.  See the individual
-<A HREF = "compute.html">compute</A> doc page for details.  If no bracketed integer
+<a class="reference internal" href="compute.html"><em>compute</em></a> doc page for details.  If no bracketed integer
 is appended, the vector calculated by the compute is used.  If a
 bracketed integer is appended, the Ith column of the array calculated
 by the compute is used.  Users can also write code for their own
-compute styles and <A HREF = "Section_modify.html">add them to LAMMPS</A>.
-</P>
-<P>If a value begins with "f_", a fix ID must follow which has been
+compute styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
+<p>If a value begins with &#8220;<a href="#id3"><span class="problematic" id="id4">f_</span></a>&#8221;, a fix ID must follow which has been
 previously defined in the input script.  Fixes can generate per-atom
-or local quantities.  See the individual <A HREF = "fix.html">fix</A> doc page for
+or local quantities.  See the individual <a class="reference internal" href="fix.html"><em>fix</em></a> doc page for
 details.  Note that some fixes only produce their values on certain
 timesteps, which must be compatible with when compute reduce
 references the values, else an error results.  If no bracketed integer
 is appended, the vector calculated by the fix is used.  If a bracketed
 integer is appended, the Ith column of the array calculated by the fix
-is used.  Users can also write code for their own fix style and <A HREF = "Section_modify.html">add
-them to LAMMPS</A>.
-</P>
-<P>If a value begins with "v_", a variable name must follow which has
+is used.  Users can also write code for their own fix style and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
+<p>If a value begins with &#8220;<a href="#id5"><span class="problematic" id="id6">v_</span></a>&#8221;, a variable name must follow which has
 been previously defined in the input script.  It must be an
-<A HREF = "variable.html">atom-style variable</A>.  Atom-style variables can
+<a class="reference internal" href="variable.html"><em>atom-style variable</em></a>.  Atom-style variables can
 reference thermodynamic keywords and various per-atom attributes, or
 invoke other computes, fixes, or variables when they are evaluated, so
 this is a very general means of generating per-atom quantities to
-reduce.
-</P>
-<HR>
-
-<P>If the <I>replace</I> keyword is used, two indices <I>vec1</I> and <I>vec2</I> are
+reduce.</p>
+<hr class="docutils" />
+<p>If the <em>replace</em> keyword is used, two indices <em>vec1</em> and <em>vec2</em> are
 specified, where each index ranges from 1 to the # of input values.
-The replace keyword can only be used if the <I>mode</I> is <I>min</I> or <I>max</I>.
-It works as follows.  A min/max is computed as usual on the <I>vec2</I>
-input vector.  The index N of that value within <I>vec2</I> is also stored.
-Then, instead of performing a min/max on the <I>vec1</I> input vector, the
-stored index is used to select the Nth element of the <I>vec1</I> vector.
-</P>
-<P>Thus, for example, if you wish to use this compute to find the bond
-with maximum stretch, you can do it as follows:
-</P>
-<PRE>compute 1 all property/local batom1 batom2
-compute	2 all bond/local dist
-compute	3 all reduce max c_1[1] c_1[2] c_2 replace 1 3 replace 2 3
-thermo_style custom step temp c_3[1] c_3[2] c_3[3] 
-</PRE>
-<P>The first two input values in the compute reduce command are vectors
-with the IDs of the 2 atoms in each bond, using the <A HREF = "compute_property_local.html">compute
-property/local</A> command.  The last input
-value is bond distance, using the <A HREF = "compute_bond_local.html">compute
-bond/local</A> command.  Instead of taking the
+The replace keyword can only be used if the <em>mode</em> is <em>min</em> or <em>max</em>.
+It works as follows.  A min/max is computed as usual on the <em>vec2</em>
+input vector.  The index N of that value within <em>vec2</em> is also stored.
+Then, instead of performing a min/max on the <em>vec1</em> input vector, the
+stored index is used to select the Nth element of the <em>vec1</em> vector.</p>
+<p>Thus, for example, if you wish to use this compute to find the bond
+with maximum stretch, you can do it as follows:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all property/local batom1 batom2
+compute      2 all bond/local dist
+compute      3 all reduce max c_1[1] c_1[2] c_2 replace 1 3 replace 2 3
+thermo_style custom step temp c_3[1] c_3[2] c_3[3]
+</pre></div>
+</div>
+<p>The first two input values in the compute reduce command are vectors
+with the IDs of the 2 atoms in each bond, using the <a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a> command.  The last input
+value is bond distance, using the <a class="reference internal" href="compute_bond_local.html"><em>compute bond/local</em></a> command.  Instead of taking the
 max of the two atom ID vectors, which does not yield useful
-information in this context, the <I>replace</I> keywords will extract the
+information in this context, the <em>replace</em> keywords will extract the
 atom IDs for the two atoms in the bond of maximum stretch.  These atom
-IDs and the bond stretch will be printed with thermodynamic output.
-</P>
-<HR>
-
-<P>If a single input is specified this compute produces a global scalar
+IDs and the bond stretch will be printed with thermodynamic output.</p>
+<hr class="docutils" />
+<p>If a single input is specified this compute produces a global scalar
 value.  If multiple inputs are specified, this compute produces a
 global vector of values, the length of which is equal to the number of
-inputs specified.
-</P>
-<P>As discussed below, for the <I>sum</I> and <I>sumsq</I> modes, the value(s)
-produced by this compute are all "extensive", meaning their value
+inputs specified.</p>
+<p>As discussed below, for the <em>sum</em> and <em>sumsq</em> modes, the value(s)
+produced by this compute are all &#8220;extensive&#8221;, meaning their value
 scales linearly with the number of atoms involved.  If normalized
-values are desired, this compute can be accessed by the <A HREF = "thermo_style.html">thermo_style
-custom</A> command with <A HREF = "thermo_modify.html">thermo_modify norm
-yes</A> set as an option.  Or it can be accessed by a
-<A HREF = "variable.html">variable</A> that divides by the appropriate atom count.
-</P>
-<HR>
-
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global scalar if a single input value is
+values are desired, this compute can be accessed by the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command with <a class="reference internal" href="thermo_modify.html"><em>thermo_modify norm yes</em></a> set as an option.  Or it can be accessed by a
+<a class="reference internal" href="variable.html"><em>variable</em></a> that divides by the appropriate atom count.</p>
+<hr class="docutils" />
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar if a single input value is
 specified or a global vector of length N where N is the number of
 inputs, and which can be accessed by indices 1 to N.  These values can
 be used by any command that uses global scalar or vector values from a
-compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A>
-for an overview of LAMMPS output options.
-</P>
-<P>All the scalar or vector values calculated by this compute are
-"intensive", except when the <I>sum</I> or <I>sumsq</I> modes are used on
+compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a>
+for an overview of LAMMPS output options.</p>
+<p>All the scalar or vector values calculated by this compute are
+&#8220;intensive&#8221;, except when the <em>sum</em> or <em>sumsq</em> modes are used on
 per-atom or local vectors, in which case the calculated values are
-"extensive".
-</P>
-<P>The scalar or vector values will be in whatever <A HREF = "units.html">units</A> the
-quantities being reduced are in.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute.html">compute</A>, <A HREF = "fix.html">fix</A>, <A HREF = "variable.html">variable</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+&#8220;extensive&#8221;.</p>
+<p>The scalar or vector values will be in whatever <a class="reference internal" href="units.html"><em>units</em></a> the
+quantities being reduced are in.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="fix.html"><em>fix</em></a>, <a class="reference internal" href="variable.html"><em>variable</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
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diff --git a/doc/compute_saed.html b/doc/compute_saed.html
index c99d3ae823..537047bd2a 100644
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+++ b/doc/compute_saed.html
@@ -1,191 +1,364 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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-
-
-<HR>
-
-<H3>compute saed command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID saed lambda type1 type2 ... typeN keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
-
-<LI>saed = style name of this compute command 
-
-<LI>lambda = wavelength of incident radiation (length units) 
-
-<LI>type1 type2 ... typeN = chemical symbol of each atom type (see valid options below) 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>Kmax</I> or <I>Zone</I> or <I>dR_Ewald</I> or <I>c</I> or <I>manual</I> or <I>echo</I> 
-
-<PRE>  <I>Kmax</I> value = Maximum distance explored from reciprocal space origin 
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute saed command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-saed-command">
+<span id="index-0"></span><h1>compute saed command<a class="headerlink" href="#compute-saed-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID saed lambda type1 type2 ... typeN keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>saed = style name of this compute command</li>
+<li>lambda = wavelength of incident radiation (length units)</li>
+<li>type1 type2 ... typeN = chemical symbol of each atom type (see valid options below)</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>Kmax</em> or <em>Zone</em> or <em>dR_Ewald</em> or <em>c</em> or <em>manual</em> or <em>echo</em></li>
+</ul>
+<pre class="literal-block">
+<em>Kmax</em> value = Maximum distance explored from reciprocal space origin
                  (inverse length units)
-  <I>Zone</I> values = z1 z2 z3
-    z1,z2,z3 = Zone axis of incident radiation. If z1=z2=z3=0 all 
-               reciprocal space will be meshed up to <I>Kmax</I>
-  <I>dR_Ewald</I> value = Thickness of Ewald sphere slice intercepting 
+  <em>Zone</em> values = z1 z2 z3
+    z1,z2,z3 = Zone axis of incident radiation. If z1=z2=z3=0 all
+               reciprocal space will be meshed up to <em>Kmax</em>
+  <em>dR_Ewald</em> value = Thickness of Ewald sphere slice intercepting
                      reciprocal space (inverse length units)
-  <I>c</I> values = c1 c2 c3
-    c1,c2,c3 = parameters to adjust the spacing of the reciprocal 
+  <em>c</em> values = c1 c2 c3
+    c1,c2,c3 = parameters to adjust the spacing of the reciprocal
                lattice nodes in the h, k, and l directions respectively
-  <I>manual</I> = flag to use manual spacing of reciprocal lattice points   
-             based on the values of the <I>c</I> parameters 
-  <I>echo</I> = flag to provide extra output for debugging purposes 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all saed 0.0251 Al O Kmax 1.70 Zone 0 0 1 dR_Ewald 0.01 c 0.5 0.5 0.5
-compute 2 all saed 0.0251 Ni Kmax 1.70 Zone 0 0 0 c 0.05 0.05 0.05 manual echo 
-</PRE>
-<PRE>fix saed/vtk 1 1 1 c_1 file Al2O3_001.saed
-fix saed/vtk 1 1 1 c_2 file Ni_000.saed 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates electron diffraction intensity as 
-described in <A HREF = "#Coleman">(Coleman)</A> on a mesh of reciprocal lattice nodes 
-defined by the entire simulation domain (or manually) using simulated 
-radiation of wavelength lambda. 
-</P>
-<P>The electron diffraction intensity I at each reciprocal lattice point 
-is computed from the structure factor F using the equations:
-</P>
-<CENTER><IMG SRC = "Eqs/compute_saed1.jpg">
-</CENTER>
-<CENTER><IMG SRC = "Eqs/compute_saed2.jpg">
-</CENTER>
-<P>Here, K is the location of the reciprocal lattice node, rj is the 
-position of each atom, fj are atomic scattering factors.
-</P>
-<P>Diffraction intensities are calculated on a three-dimensional mesh of 
-reciprocal lattice nodes. The mesh spacing is defined either (a)  by 
+  <em>manual</em> = flag to use manual spacing of reciprocal lattice points
+             based on the values of the <em>c</em> parameters
+  <em>echo</em> = flag to provide extra output for debugging purposes
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all saed 0.0251 Al O Kmax 1.70 Zone 0 0 1 dR_Ewald 0.01 c 0.5 0.5 0.5
+compute 2 all saed 0.0251 Ni Kmax 1.70 Zone 0 0 0 c 0.05 0.05 0.05 manual echo
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>fix saed/vtk 1 1 1 c_1 file Al2O3_001.saed
+fix saed/vtk 1 1 1 c_2 file Ni_000.saed
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates electron diffraction intensity as
+described in <a class="reference internal" href="fix_saed_vtk.html#coleman"><span>(Coleman)</span></a> on a mesh of reciprocal lattice nodes
+defined by the entire simulation domain (or manually) using simulated
+radiation of wavelength lambda.</p>
+<p>The electron diffraction intensity I at each reciprocal lattice point
+is computed from the structure factor F using the equations:</p>
+<img alt="_images/compute_saed1.jpg" class="align-center" src="_images/compute_saed1.jpg" />
+<img alt="_images/compute_saed2.jpg" class="align-center" src="_images/compute_saed2.jpg" />
+<p>Here, K is the location of the reciprocal lattice node, rj is the
+position of each atom, fj are atomic scattering factors.</p>
+<p>Diffraction intensities are calculated on a three-dimensional mesh of
+reciprocal lattice nodes. The mesh spacing is defined either (a)  by
 the entire simulation domain or (b) manually using selected values as
-shown in the 2D diagram below.
-</P>
-<CENTER><A HREF = "JPG/saed_mesh.jpg"><IMG SRC = "JPG/saed_mesh_small.jpg"></A>
-</CENTER>
-<P>For a mesh defined by the simulation domain, a rectilinear grid is
-constructed with spacing <I>c</I>*inv(A) along each reciprocal lattice
+shown in the 2D diagram below.</p>
+<a data-lightbox="group-default"
+                   href="_images/saed_mesh.jpg"
+                   class=""
+                   title=""
+                   data-title=""
+                   ><img src="_images/saed_mesh.jpg"
+                    class="align-center"
+                    width="25%"
+                    height="auto"
+                    alt=""/>
+                    </a><p>For a mesh defined by the simulation domain, a rectilinear grid is
+constructed with spacing <a href="#id1"><span class="problematic" id="id2">*</span></a>c**inv(A) along each reciprocal lattice
 axis. Where A are the vectors corresponding to the edges of the
 simulation cell. If one or two directions has non-periodic boundary
 conditions, then the spacing in these directions is defined from the
 average of the (inversed) box lengths with periodic boundary conditions.
 Meshes defined by the simulation domain must contain at least one periodic
-boundary.
-</P>
-<P>If the <I>manual</I> flag is included, the mesh of reciprocal lattice nodes 
-will defined using the <I>c</I> values for the spacing along each reciprocal 
-lattice axis. Note that manual mapping of the reciprocal space mesh is 
-good for comparing diffraction results from  multiple simulations; however 
-it can reduce the likelihood that Bragg reflections will be satisfied 
-unless small spacing parameters <0.05 Angstrom^(-1) are implemented. 
-Meshes with manual spacing do not require a periodic boundary.
-</P>
-<P>The limits of the reciprocal lattice mesh are determined by the use of 
-the <I>Kmax</I>, <I>Zone</I>, and <I>dR_Ewald</I> parameters.  The rectilinear mesh 
-created about the origin of reciprocal space is terminated at the 
-boundary of a sphere of radius <I>Kmax</I> centered at the origin.  If 
-<I>Zone</I> parameters z1=z2=z3=0 are used, diffraction intensities are 
-computed throughout the entire spherical volume - note this can greatly 
-increase the cost of computation.  Otherwise, <I>Zone</I> parameters will 
-denote the z1=h, z2=k, and z3=l (in a global since) zone axis of an 
-intersecting Ewald sphere.  Diffraction intensities will only be 
-computed at the intersection of the reciprocal lattice mesh and a 
-<I>dR_Ewald</I> thick surface of the Ewald sphere.  See the example 3D 
-intestiety data and the intersection of a [010] zone axis in the below image. 
-</P>
-<CENTER><A HREF = "JPG/saed_ewald_intersect.jpg"><IMG SRC = "JPG/saed_ewald_intersect_small.jpg"></A>
-</CENTER>
-<P>The atomic scattering factors, fj, accounts for the reduction in 
-diffraction intensity due to Compton scattering.  Compute saed uses 
-analytical approximations of the atomic scattering factors that vary 
-for each atom type (type1 type2 ... typeN) and angle of diffraction.  
+boundary.</p>
+<p>If the <em>manual</em> flag is included, the mesh of reciprocal lattice nodes
+will defined using the <em>c</em> values for the spacing along each reciprocal
+lattice axis. Note that manual mapping of the reciprocal space mesh is
+good for comparing diffraction results from  multiple simulations; however
+it can reduce the likelihood that Bragg reflections will be satisfied
+unless small spacing parameters &lt;0.05 Angstrom^(-1) are implemented.
+Meshes with manual spacing do not require a periodic boundary.</p>
+<p>The limits of the reciprocal lattice mesh are determined by the use of
+the <em>Kmax</em>, <em>Zone</em>, and <em>dR_Ewald</em> parameters.  The rectilinear mesh
+created about the origin of reciprocal space is terminated at the
+boundary of a sphere of radius <em>Kmax</em> centered at the origin.  If
+<em>Zone</em> parameters z1=z2=z3=0 are used, diffraction intensities are
+computed throughout the entire spherical volume - note this can greatly
+increase the cost of computation.  Otherwise, <em>Zone</em> parameters will
+denote the z1=h, z2=k, and z3=l (in a global since) zone axis of an
+intersecting Ewald sphere.  Diffraction intensities will only be
+computed at the intersection of the reciprocal lattice mesh and a
+<em>dR_Ewald</em> thick surface of the Ewald sphere.  See the example 3D
+intestiety data and the intersection of a [010] zone axis in the below image.</p>
+<a data-lightbox="group-default"
+                   href="_images/saed_ewald_intersect.jpg"
+                   class=""
+                   title=""
+                   data-title=""
+                   ><img src="_images/saed_ewald_intersect.jpg"
+                    class="align-center"
+                    width="25%"
+                    height="auto"
+                    alt=""/>
+                    </a><p>The atomic scattering factors, fj, accounts for the reduction in
+diffraction intensity due to Compton scattering.  Compute saed uses
+analytical approximations of the atomic scattering factors that vary
+for each atom type (type1 type2 ... typeN) and angle of diffraction.
 The analytic approximation is computed using the formula
-<A HREF = "#Brown">(Brown)</A>:
-</P>
-<CENTER><IMG SRC = "Eqs/compute_saed3.jpg">
-</CENTER>
-<P>Coefficients parameterized by <A HREF = "#Fox">(Fox)</A> are assigned for each 
-atom type designating the chemical symbol and charge of each atom 
-type. Valid chemical symbols for compute saed are:
-</P>
-<P>         H:      He:      Li:      Be:       B:
-         C:       N:       O:       F:      Ne:
-        Na:      Mg:      Al:      Si:       P:
-         S:      Cl:      Ar:       K:      Ca:
-        Sc:      Ti:       V:      Cr:      Mn:
-        Fe:      Co:      Ni:      Cu:      Zn:
-        Ga:      Ge:      As:      Se:      Br:
-        Kr:      Rb:      Sr:       Y:      Zr:
-        Nb:      Mo:      Tc:      Ru:      Rh:
-        Pd:      Ag:      Cd:      In:      Sn:
-        Sb:      Te:       I:      Xe:      Cs:
-        Ba:      La:      Ce:      Pr:      Nd:
-        Pm:      Sm:      Eu:      Gd:      Tb:
-        Dy:      Ho:      Er:      Tm:      Yb:
-        Lu:      Hf:      Ta:       W:      Re:
-        Os:      Ir:      Pt:      Au:      Hg:
-        Tl:      Pb:      Bi:      Po:      At:
-        Rn:      Fr:      Ra:      Ac:      Th:
-        Pa:       U:      Np:      Pu:      Am:
-        Cm:      Bk:      Cf:tb(c=5,s=:)
-</P>
-<P>If the <I>echo</I> keyword is specified, compute saed will provide extra 
-reporting information to the screen.  
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global vector.  The length of the vector is 
-the number of reciprocal lattice nodes that are explored by the mesh.  
-The entries of the global vector are the computed diffraction 
-intensities as described above.
-</P>
-<P>The vector can be accessed by any command that uses global values
-from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>All array values calculated by this compute are "intensive".  
-</P>
-<P><B>Restrictions:</B> 
-</P>
-<P>The compute_saed command does not work for triclinic cells. 
-</P>
-<P><B>Related commands:</B> 
-</P>
-<P><A HREF = "fix_saed_vtk.html">fix saed_vtk</A>, <A HREF = "compute_xrd.html">compute xrd</A>
-</P>
-<P><B>Default:</B> 
-</P>
-<P>The option defaults are Kmax = 1.70, Zone 1 0 0, c 1 1 1, dR_Ewald =
-0.01.
-</P>
-<HR>
+<a class="reference internal" href="#brown"><span>(Brown)</span></a>:</p>
+<img alt="_images/compute_saed3.jpg" class="align-center" src="_images/compute_saed3.jpg" />
+<p>Coefficients parameterized by <a class="reference internal" href="#fox"><span>(Fox)</span></a> are assigned for each
+atom type designating the chemical symbol and charge of each atom
+type. Valid chemical symbols for compute saed are:</p>
+<dl class="docutils">
+<dt>H:      He:      Li:      Be:       B:</dt>
+<dd><blockquote class="first">
+<div>C:       N:       O:       F:      Ne:</div></blockquote>
+<dl class="docutils">
+<dt>Na:      Mg:      Al:      Si:       P:</dt>
+<dd>S:      Cl:      Ar:       K:      Ca:</dd>
+</dl>
+<p class="last">Sc:      Ti:       V:      Cr:      Mn:
+Fe:      Co:      Ni:      Cu:      Zn:
+Ga:      Ge:      As:      Se:      Br:
+Kr:      Rb:      Sr:       Y:      Zr:
+Nb:      Mo:      Tc:      Ru:      Rh:
+Pd:      Ag:      Cd:      In:      Sn:
+Sb:      Te:       I:      Xe:      Cs:
+Ba:      La:      Ce:      Pr:      Nd:
+Pm:      Sm:      Eu:      Gd:      Tb:
+Dy:      Ho:      Er:      Tm:      Yb:
+Lu:      Hf:      Ta:       W:      Re:
+Os:      Ir:      Pt:      Au:      Hg:
+Tl:      Pb:      Bi:      Po:      At:
+Rn:      Fr:      Ra:      Ac:      Th:
+Pa:       U:      Np:      Pu:      Am:
+Cm:      Bk:      Cf:tb(c=5,s=:)</p>
+</dd>
+</dl>
+<p>If the <em>echo</em> keyword is specified, compute saed will provide extra
+reporting information to the screen.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global vector.  The length of the vector is
+the number of reciprocal lattice nodes that are explored by the mesh.
+The entries of the global vector are the computed diffraction
+intensities as described above.</p>
+<p>The vector can be accessed by any command that uses global values
+from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>All array values calculated by this compute are &#8220;intensive&#8221;.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>The compute_saed command does not work for triclinic cells.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_saed_vtk.html"><em>fix saed_vtk</em></a>, <a class="reference internal" href="compute_xrd.html"><em>compute xrd</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are Kmax = 1.70, Zone 1 0 0, c 1 1 1, dR_Ewald =
+0.01.</p>
+<hr class="docutils" />
+<p id="coleman"><strong>(Coleman)</strong> Coleman, Spearot, Capolungo, MSMSE, 21, 055020
+(2013).</p>
+<p id="brown"><strong>(Brown)</strong> Brown et al. International Tables for Crystallography
+Volume C: Mathematical and Chemical Tables, 554-95 (2004).</p>
+<p id="fox"><strong>(Fox)</strong> Fox, O&#8217;Keefe, Tabbernor, Acta Crystallogr. A, 45, 786-93
+(1989).</p>
+</div>
+</div>
 
-<A NAME = "Coleman"></A>
 
-<P><B>(Coleman)</B> Coleman, Spearot, Capolungo, MSMSE, 21, 055020
-(2013).
-</P>
-<A NAME = "Brown"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Brown)</B> Brown et al. International Tables for Crystallography 
-Volume C: Mathematical and Chemical Tables, 554-95 (2004).
-</P>
-<A NAME = "Fox"></A>
+  <hr/>
 
-<P><B>(Fox)</B> Fox, O'Keefe, Tabbernor, Acta Crystallogr. A, 45, 786-93
-(1989).
-</P>
-</HTML>
+  <div role="contentinfo">
+    <p>
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute slice command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID slice Nstart Nstop Nskip input1 input2 ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
-
-<LI>slice = style name of this compute command 
-
-<LI>Nstart = starting index within input vector(s) 
-
-<LI>Nstop = stopping index within input vector(s) 
-
-<LI>Nskip = extract every Nskip elements from input vector(s) 
-
-<LI>input = c_ID, c_ID[N], f_ID, f_ID[N] 
-
-<PRE>  c_ID = global vector calculated by a compute with ID
+      
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+      
+    <li>compute slice command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-slice-command">
+<span id="index-0"></span><h1>compute slice command<a class="headerlink" href="#compute-slice-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID slice Nstart Nstop Nskip input1 input2 ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>slice = style name of this compute command</li>
+<li>Nstart = starting index within input vector(s)</li>
+<li>Nstop = stopping index within input vector(s)</li>
+<li>Nskip = extract every Nskip elements from input vector(s)</li>
+<li>input = c_ID, c_ID[N], f_ID, f_ID[N]</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>c_ID = global vector calculated by a compute with ID
   c_ID[I] = Ith column of global array calculated by a compute with ID
   f_ID = global vector calculated by a fix with ID
-  f_ID[I] = Ith column of global array calculated by a fix with ID 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all slice 1 100 10 c_msdmol[4]
-compute 1 all slice 301 400 1 c_msdmol[4] 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a calculation that "slices" one or more vector inputs into
+  f_ID[I] = Ith column of global array calculated by a fix with ID
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all slice 1 100 10 c_msdmol[4]
+compute 1 all slice 301 400 1 c_msdmol[4]
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a calculation that &#8220;slices&#8221; one or more vector inputs into
 smaller vectors, one per listed input.  The inputs can be global
 quantities; they cannot be per-atom or local quantities.
-<A HREF = "compute.html">Computes</A> and <A HREF = "fix.html">fixes</A> may generate any of the
-three kinds of quantities.  <A HREF = "variable.html">Variables</A> do not generate
-global vectors.  The group specified with this command is ignored.
-</P>
-<P>The values extracted from the input vector(s) are determined by the
-<I>Nstart</I>, <I>Nstop</I>, and <I>Nskip</I> parameters.  The elements of an input
+<a class="reference internal" href="compute.html"><em>Computes</em></a> and <a class="reference internal" href="fix.html"><em>fixes</em></a> may generate any of the
+three kinds of quantities.  <a class="reference internal" href="variable.html"><em>Variables</em></a> do not generate
+global vectors.  The group specified with this command is ignored.</p>
+<p>The values extracted from the input vector(s) are determined by the
+<em>Nstart</em>, <em>Nstop</em>, and <em>Nskip</em> parameters.  The elements of an input
 vector of length N are indexed from 1 to N.  Starting at element
-<I>Nstart</I>, every Mth element is extracted, where M = <I>Nskip</I>, until
-element <I>Nstop</I> is reached.  The extracted quantities are stored as a
-vector, which is typically shorter than the input vector.
-</P>
-<P>Each listed input is operated on independently to produce one output
+<em>Nstart</em>, every Mth element is extracted, where M = <em>Nskip</em>, until
+element <em>Nstop</em> is reached.  The extracted quantities are stored as a
+vector, which is typically shorter than the input vector.</p>
+<p>Each listed input is operated on independently to produce one output
 vector.  Each listed input must be a global vector or column of a
-global array calculated by another <A HREF = "compute.html">compute</A> or
-<A HREF = "fix.html">fix</A>.
-</P>
-<P>If an input value begins with "c_", a compute ID must follow which has
+global array calculated by another <a class="reference internal" href="compute.html"><em>compute</em></a> or
+<a class="reference internal" href="fix.html"><em>fix</em></a>.</p>
+<p>If an input value begins with &#8220;<a href="#id1"><span class="problematic" id="id2">c_</span></a>&#8221;, a compute ID must follow which has
 been previously defined in the input script and which generates a
-global vector or array.  See the individual <A HREF = "compute.html">compute</A> doc
+global vector or array.  See the individual <a class="reference internal" href="compute.html"><em>compute</em></a> doc
 page for details.  If no bracketed integer is appended, the vector
 calculated by the compute is used.  If a bracketed integer is
 appended, the Ith column of the array calculated by the compute is
-used.  Users can also write code for their own compute styles and <A HREF = "Section_modify.html">add
-them to LAMMPS</A>.
-</P>
-<P>If a value begins with "f_", a fix ID must follow which has been
+used.  Users can also write code for their own compute styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
+<p>If a value begins with &#8220;<a href="#id3"><span class="problematic" id="id4">f_</span></a>&#8221;, a fix ID must follow which has been
 previously defined in the input script and which generates a global
-vector or array.  See the individual <A HREF = "fix.html">fix</A> doc page for
+vector or array.  See the individual <a class="reference internal" href="fix.html"><em>fix</em></a> doc page for
 details.  Note that some fixes only produce their values on certain
 timesteps, which must be compatible with when compute slice references
 the values, else an error results.  If no bracketed integer is
 appended, the vector calculated by the fix is used.  If a bracketed
 integer is appended, the Ith column of the array calculated by the fix
-is used.  Users can also write code for their own fix style and <A HREF = "Section_modify.html">add
-them to LAMMPS</A>.
-</P>
-<P>If a single input is specified this compute produces a global vector,
+is used.  Users can also write code for their own fix style and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
+<p>If a single input is specified this compute produces a global vector,
 even if the length of the vector is 1.  If multiple inputs are
 specified, then a global array of values is produced, with the number
-of columns equal to the number of inputs specified.
-</P>
-<HR>
-
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global vector if a single input value is
+of columns equal to the number of inputs specified.</p>
+<hr class="docutils" />
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global vector if a single input value is
 specified or a global array with N columns where N is the number of
 inputs.  The length of the vector or the number of rows in the array
 is equal to the number of values extracted from each input vector.
 These values can be used by any command that uses global vector or
-array values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The vector or array values calculated by this compute are simply
+array values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The vector or array values calculated by this compute are simply
 copies of values generated by computes or fixes that are input vectors
 to this compute.  If there is a single input vector of intensive
 and/or extensive values, then each value in the vector of values
-calculated by this compute will be "intensive" or "extensive",
+calculated by this compute will be &#8220;intensive&#8221; or &#8220;extensive&#8221;,
 depending on the corresponding input value.  If there are multiple
 input vectors, and all the values in them are intensive, then the
-array values calculated by this compute are "intensive".  If there are
+array values calculated by this compute are &#8220;intensive&#8221;.  If there are
 multiple input vectors, and any value in them is extensive, then the
-array values calculated by this compute are "extensive".
-</P>
-<P>The vector or array values will be in whatever <A HREF = "units.html">units</A> the
-input quantities are in.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute.html">compute</A>, <A HREF = "fix.html">fix</A>, <A HREF = "compute_reduce.html">compute
-reduce</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+array values calculated by this compute are &#8220;extensive&#8221;.</p>
+<p>The vector or array values will be in whatever <a class="reference internal" href="units.html"><em>units</em></a> the
+input quantities are in.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="fix.html"><em>fix</em></a>, <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
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+          </div>
+          <footer>
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diff --git a/doc/compute_sna_atom.html b/doc/compute_sna_atom.html
index 9e9b25d1d0..ca1f38bb45 100644
--- a/doc/compute_sna_atom.html
+++ b/doc/compute_sna_atom.html
@@ -1,120 +1,220 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-
-
-<HR>
-
-<H3>compute sna/atom command 
-</H3>
-<H3>compute snad/atom command 
-</H3>
-<H3>compute snav/atom command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID sna/atom ntypes rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+  <ul class="wy-breadcrumbs">
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+      
+    <li>compute sna/atom command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-sna-atom-command">
+<span id="index-0"></span><h1>compute sna/atom command<a class="headerlink" href="#compute-sna-atom-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="compute-snad-atom-command">
+<h1>compute snad/atom command<a class="headerlink" href="#compute-snad-atom-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="compute-snav-atom-command">
+<h1>compute snav/atom command<a class="headerlink" href="#compute-snav-atom-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID sna/atom ntypes rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
 compute ID group-ID snad/atom ntypes rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
-compute ID group-ID snav/atom ntypes rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
-
-<LI>sna/atom = style name of this compute command 
-
-<LI>rcutfac = scale factor applied to all cutoff radii (positive real) 
-
-<LI>rfac0 = parameter in distance to angle conversion (0 < rcutfac < 1) 
-
-<LI>twojmax = band limit for bispectrum components (non-negative integer) 
-
-<LI>R_1, R_2,... = list of cutoff radii, one for each type (distance units) 
-
-<LI>w_1, w_2,... = list of neighbor weights, one for each type  
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>diagonal</I> or <I>rmin0</I> or <I>switchflag</I> 
-
-<PRE>  <I>diagonal</I> value = <I>0</I> or <I>1</I> or <I>2</I> or <I>3</I>
-     <I>0</I> = all j1, j2, j <= twojmax, j2 <= j1
-     <I>1</I> = subset satisfying j1 == j2
-     <I>2</I> = subset satisfying j1 == j2 == j3
-     <I>3</I> = subset satisfying j2 <= j1 <= j
-  <I>rmin0</I> value = parameter in distance to angle conversion (distance units)
-  <I>switchflag</I> value = <I>0</I> or <I>1</I> 
-     <I>0</I> = do not use switching function
-     <I>1</I> = use switching function 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute b all sna/atom 1.4 0.99363 6 2.0 2.4 0.75 1.0 diagonal 3 rmin0 0.0
+compute ID group-ID snav/atom ntypes rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 ... keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>sna/atom = style name of this compute command</li>
+<li>rcutfac = scale factor applied to all cutoff radii (positive real)</li>
+<li>rfac0 = parameter in distance to angle conversion (0 &lt; rcutfac &lt; 1)</li>
+<li>twojmax = band limit for bispectrum components (non-negative integer)</li>
+<li>R_1, R_2,... = list of cutoff radii, one for each type (distance units)</li>
+<li>w_1, w_2,... = list of neighbor weights, one for each type</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>diagonal</em> or <em>rmin0</em> or <em>switchflag</em></li>
+</ul>
+<pre class="literal-block">
+<em>diagonal</em> value = <em>0</em> or <em>1</em> or <em>2</em> or <em>3</em>
+     <em>0</em> = all j1, j2, j &lt;= twojmax, j2 &lt;= j1
+     <em>1</em> = subset satisfying j1 == j2
+     <em>2</em> = subset satisfying j1 == j2 == j3
+     <em>3</em> = subset satisfying j2 &lt;= j1 &lt;= j
+  <em>rmin0</em> value = parameter in distance to angle conversion (distance units)
+  <em>switchflag</em> value = <em>0</em> or <em>1</em>
+     <em>0</em> = do not use switching function
+     <em>1</em> = use switching function
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute b all sna/atom 1.4 0.99363 6 2.0 2.4 0.75 1.0 diagonal 3 rmin0 0.0
 compute db all sna/atom 1.4 0.95 6 2.0 1.0
-compute vb all sna/atom 1.4 0.95 6 2.0 1.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates a set of bispectrum components
-for each atom in a group.
-</P>
-<P>Bispectrum components of an atom are order parameters characterizing
+compute vb all sna/atom 1.4 0.95 6 2.0 1.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates a set of bispectrum components
+for each atom in a group.</p>
+<p>Bispectrum components of an atom are order parameters characterizing
 the radial and angular distribution of neighbor atoms. The detailed
 mathematical definition is given in the paper by Thompson et
-al. <A HREF = "#Thompson2014">(Thompson)</A>
-</P>
-<P>The position of a neighbor atom <I>i'</I> relative to a central atom <I>i</I> is
-a point within the 3D ball of radius <I>R_ii' = rcutfac*(R_i + R_i')</I>
-</P>
-<P>Bartok et al. <A HREF = "#Bartok2010">(Bartok)</A>, proposed mapping this 3D ball
+al. <a class="reference internal" href="pair_snap.html#thompson2014"><span>(Thompson)</span></a></p>
+<p>The position of a neighbor atom <em>i&#8217;</em> relative to a central atom <em>i</em> is
+a point within the 3D ball of radius <em>R_ii&#8217; = rcutfac*(R_i + R_i&#8217;)</em></p>
+<p>Bartok et al. <a class="reference internal" href="pair_snap.html#bartok2010"><span>(Bartok)</span></a>, proposed mapping this 3D ball
 onto the 3-sphere, the surface of the unit ball in a four-dimensional
-space.  The radial distance <I>r</I> within <I>R_ii'</I> is mapped on to a third
-polar angle <I>theta0</I> defined by,
-</P>
-<CENTER><IMG SRC = "Eqs/compute_sna_atom1.jpg">
-</CENTER>
-<P>In this way, all possible neighbor positions are mapped on to a subset
-of the 3-sphere.  Points south of the latitude <I>theta0max=rfac0*Pi</I>
-are excluded.
-</P>
-<P>The natural basis for functions on the 3-sphere is formed by the 4D
-hyperspherical harmonics <I>U^j_m,m'(theta, phi, theta0).</I>  These
-functions are better known as <I>D^j_m,m',</I> the elements of the Wigner
-<I>D</I>-matrices <A HREF = "#Meremianin2006">(Meremianin</A>,
-<A HREF = "#Varshalovich1987">Varshalovich)</A>.
-</P>
-<P>The density of neighbors on the 3-sphere can be written as a sum of
+space.  The radial distance <em>r</em> within <em>R_ii&#8217;</em> is mapped on to a third
+polar angle <em>theta0</em> defined by,</p>
+<img alt="_images/compute_sna_atom1.jpg" class="align-center" src="_images/compute_sna_atom1.jpg" />
+<p>In this way, all possible neighbor positions are mapped on to a subset
+of the 3-sphere.  Points south of the latitude <em>theta0max=rfac0*Pi</em>
+are excluded.</p>
+<p>The natural basis for functions on the 3-sphere is formed by the 4D
+hyperspherical harmonics <em>U^j_m,m&#8217;(theta, phi, theta0).</em>  These
+functions are better known as <em>D^j_m,m&#8217;,</em> the elements of the Wigner
+<em>D</em>-matrices <a class="reference internal" href="#meremianin2006"><span>(Meremianin</span></a>,
+<a class="reference internal" href="#varshalovich1987"><span>Varshalovich)</span></a>.</p>
+<p>The density of neighbors on the 3-sphere can be written as a sum of
 Dirac-delta functions, one for each neighbor, weighted by species and
 radial distance. Expanding this density function as a generalized
 Fourier series in the basis functions, we can write each Fourier
-coefficient as
-</P>
-<CENTER><IMG SRC = "Eqs/compute_sna_atom2.jpg">
-</CENTER>
-<P>The <I>w_i'</I> neighbor weights are dimensionless numbers that are chosen
+coefficient as</p>
+<img alt="_images/compute_sna_atom2.jpg" class="align-center" src="_images/compute_sna_atom2.jpg" />
+<p>The <em>w_i&#8217;</em> neighbor weights are dimensionless numbers that are chosen
 to distinguish atoms of different types, while the central atom is
-arbitrarily assigned a unit weight.  The function <I>fc(r)</I> ensures that
+arbitrarily assigned a unit weight.  The function <em>fc(r)</em> ensures that
 the contribution of each neighbor atom goes smoothly to zero at
-<I>R_ii'</I>:
-</P>
-<CENTER><IMG SRC = "Eqs/compute_sna_atom4.jpg">
-</CENTER>
-<P>The expansion coefficients <I>u^j_m,m'</I> are complex-valued and they are
+<em>R_ii&#8217;</em>:</p>
+<img alt="_images/compute_sna_atom4.jpg" class="align-center" src="_images/compute_sna_atom4.jpg" />
+<p>The expansion coefficients <em>u^j_m,m&#8217;</em> are complex-valued and they are
 not directly useful as descriptors, because they are not invariant
 under rotation of the polar coordinate frame. However, the following
 scalar triple products of expansion coefficients can be shown to be
-real-valued and invariant under rotation <A HREF = "#Bartok2010">(Bartok)</A>.
-</P>
-<CENTER><IMG SRC = "Eqs/compute_sna_atom3.jpg">
-</CENTER>
-<P>The constants <I>H^jmm'_j1m1m1'_j2m2m2'</I> are coupling coefficients,
+real-valued and invariant under rotation <a class="reference internal" href="pair_snap.html#bartok2010"><span>(Bartok)</span></a>.</p>
+<img alt="_images/compute_sna_atom3.jpg" class="align-center" src="_images/compute_sna_atom3.jpg" />
+<p>The constants <em>H^jmm&#8217;_j1m1m1&#8217;_j2m2m2&#8217;</em> are coupling coefficients,
 analogous to Clebsch-Gordan coefficients for rotations on the
 2-sphere. These invariants are the components of the bispectrum and
-these are the quantities calculated by the compute <I>sna/atom</I>. They
+these are the quantities calculated by the compute <em>sna/atom</em>. They
 characterize the strength of density correlations at three points on
 the 3-sphere. The j2=0 subset form the power spectrum, which
 characterizes the correlations of two points. The lowest-order
@@ -122,141 +222,175 @@ components describe the coarsest features of the density function,
 while higher-order components reflect finer detail.  Note that the
 central atom is included in the expansion, so three point-correlations
 can be either due to three neighbors, or two neighbors and the central
-atom.
-</P>
-<P>Compute <I>snad/atom</I> calculates the derivative of the bispectrum components
-summed separately for each atom type:
-</P>
-<CENTER><IMG SRC = "Eqs/compute_sna_atom5.jpg">
-</CENTER>
-<P>The sum is over all atoms <I>i'</I> of atom type <I>I</I>.  For each atom <I>i</I>,
+atom.</p>
+<p>Compute <em>snad/atom</em> calculates the derivative of the bispectrum components
+summed separately for each atom type:</p>
+<img alt="_images/compute_sna_atom5.jpg" class="align-center" src="_images/compute_sna_atom5.jpg" />
+<p>The sum is over all atoms <em>i&#8217;</em> of atom type <em>I</em>.  For each atom <em>i</em>,
 this compute evaluates the above expression for each direction, each
 atom type, and each bispectrum component.  See section below on output
-for a detailed explanation.
-</P>
-<P>Compute <I>snav/atom</I> calculates the virial contribution due to the
-derivatives:
-</P>
-<CENTER><IMG SRC = "Eqs/compute_sna_atom6.jpg">
-</CENTER>
-<P>Again, the sum is over all atoms <I>i'</I> of atom type <I>I</I>.  For each atom
-<I>i</I>, this compute evaluates the above expression for each of the six
+for a detailed explanation.</p>
+<p>Compute <em>snav/atom</em> calculates the virial contribution due to the
+derivatives:</p>
+<img alt="_images/compute_sna_atom6.jpg" class="align-center" src="_images/compute_sna_atom6.jpg" />
+<p>Again, the sum is over all atoms <em>i&#8217;</em> of atom type <em>I</em>.  For each atom
+<em>i</em>, this compute evaluates the above expression for each of the six
 virial components, each atom type, and each bispectrum component.  See
-section below on output for a detailed explanation.
-</P>
-<P>The value of all bispectrum components will be zero for atoms not in
+section below on output for a detailed explanation.</p>
+<p>The value of all bispectrum components will be zero for atoms not in
 the group. Neighbor atoms not in the group do not contribute to the
-bispectrum of atoms in the group.
-</P>
-<P>The neighbor list needed to compute this quantity is constructed each
+bispectrum of atoms in the group.</p>
+<p>The neighbor list needed to compute this quantity is constructed each
 time the calculation is performed (i.e. each time a snapshot of atoms
 is dumped).  Thus it can be inefficient to compute/dump this quantity
-too frequently.
-</P>
-<P>The argument <I>rcutfac</I> is a scale factor that controls the ratio of
-atomic radius to radial cutoff distance.
-</P>
-<P>The argument <I>rfac0</I> and the optional keyword <I>rmin0</I> define the
-linear mapping from radial distance to polar angle <I>theta0</I> on the
-3-sphere.
-</P>
-<P>The argument <I>twojmax</I> and the keyword <I>diagonal</I> define which
+too frequently.</p>
+<p>The argument <em>rcutfac</em> is a scale factor that controls the ratio of
+atomic radius to radial cutoff distance.</p>
+<p>The argument <em>rfac0</em> and the optional keyword <em>rmin0</em> define the
+linear mapping from radial distance to polar angle <em>theta0</em> on the
+3-sphere.</p>
+<p>The argument <em>twojmax</em> and the keyword <em>diagonal</em> define which
 bispectrum components are generated. See section below on output for a
 detailed explanation of the number of bispectrum components and the
-ordered in which they are listed
-</P>
-<P>The keyword <I>switchflag</I> can be used to turn off the switching
-function.
-</P>
-<P>IMPORTANT NOTE: If you have a bonded system, then the settings of
-<A HREF = "special_bonds.html">special_bonds</A> command can remove pairwise
+ordered in which they are listed</p>
+<p>The keyword <em>switchflag</em> can be used to turn off the switching
+function.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you have a bonded system, then the settings of
+<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command can remove pairwise
 interactions between atoms in the same bond, angle, or dihedral.  This
-is the default setting for the <A HREF = "special_bonds.html">special_bonds</A>
+is the default setting for the <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a>
 command, and means those pairwise interactions do not appear in the
 neighbor list.  Because this fix uses the neighbor list, it also means
 those pairs will not be included in the calculation.  One way to get
-around this, is to write a dump file, and use the <A HREF = "rerun.html">rerun</A>
+around this, is to write a dump file, and use the <a class="reference internal" href="rerun.html"><em>rerun</em></a>
 command to compute the bispectrum components for snapshots in the dump
-file.  The rerun script can use a <A HREF = "special_bonds.html">special_bonds</A>
-command that includes all pairs in the neighbor list.
-</P>
-<P>;line
-</P>
-<P><B>Output info:</B>
-</P>
-<P>Compute <I>sna/atom</I> calculates a per-atom array, each column
+file.  The rerun script can use a <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a>
+command that includes all pairs in the neighbor list.</p>
+</div>
+<p>;line</p>
+<p><strong>Output info:</strong></p>
+<p>Compute <em>sna/atom</em> calculates a per-atom array, each column
 corresponding to a particular bispectrum component.  The total number
 of columns and the identities of the bispectrum component contained in
-each column depend on the values of <I>twojmax</I> and <I>diagonal</I>, as
-described by the following piece of python code:
-</P>
-<PRE>for j1 in range(0,twojmax+1):
-    if(diagonal==2): 
+each column depend on the values of <em>twojmax</em> and <em>diagonal</em>, as
+described by the following piece of python code:</p>
+<div class="highlight-python"><div class="highlight"><pre>for j1 in range(0,twojmax+1):
+    if(diagonal==2):
         print j1/2,j1/2,j1/2
     elif(diagonal==1):
-        for j in range(0,min(twojmax,2*j1)+1,2): 
+        for j in range(0,min(twojmax,2*j1)+1,2):
             print j1/2,j1/2,j/2
     elif(diagonal==0):
         for j2 in range(0,j1+1):
-            for j in range(j1-j2,min(twojmax,j1+j2)+1,2): 
+            for j in range(j1-j2,min(twojmax,j1+j2)+1,2):
                 print j1/2,j2/2,j/2
     elif(diagonal==3):
         for j2 in range(0,j1+1):
-            for j in range(j1-j2,min(twojmax,j1+j2)+1,2): 
-                if (j>=j1): print j1/2,j2/2,j/2 
-</PRE>
-<P>Compute <I>snad/atom</I> evaluates a per-atom array. The columns are
-arranged into <I>ntypes</I> blocks, listed in order of atom type <I>I</I>.  Each
-block contains three sub-blocks corresponding to the <I>x</I>, <I>y</I>, and <I>z</I>
+            for j in range(j1-j2,min(twojmax,j1+j2)+1,2):
+                if (j&gt;=j1): print j1/2,j2/2,j/2
+</pre></div>
+</div>
+<p>Compute <em>snad/atom</em> evaluates a per-atom array. The columns are
+arranged into <em>ntypes</em> blocks, listed in order of atom type <em>I</em>.  Each
+block contains three sub-blocks corresponding to the <em>x</em>, <em>y</em>, and <em>z</em>
 components of the atom position.  Each of these sub-blocks contains
 one column for each bispectrum component, the same as for compute
-<I>sna/atom</I>
-</P>
-<P>Compute <I>snav/atom</I> evaluates a per-atom array. The columns are
-arranged into <I>ntypes</I> blocks, listed in order of atom type <I>I</I>.  Each
-block contains six sub-blocks corresponding to the <I>xx</I>, <I>yy</I>, <I>zz</I>,
-<I>yz</I>, <I>xz</I>, and <I>xy</I> components of the virial tensor in Voigt
+<em>sna/atom</em></p>
+<p>Compute <em>snav/atom</em> evaluates a per-atom array. The columns are
+arranged into <em>ntypes</em> blocks, listed in order of atom type <em>I</em>.  Each
+block contains six sub-blocks corresponding to the <em>xx</em>, <em>yy</em>, <em>zz</em>,
+<em>yz</em>, <em>xz</em>, and <em>xy</em> components of the virial tensor in Voigt
 notation.  Each of these sub-blocks contains one column for each
-bispectrum component, the same as for compute <I>sna/atom</I>
-</P>
-<P>These values can be accessed by any command that uses per-atom values
-from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
-15</A> for an overview of LAMMPS output
-options.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>These computes are part of the SNAP package.  They are only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_snap.html">pair_style snap</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The optional keyword defaults are <I>diagonal</I> = 0, <I>rmin0</I> = 0,
-<I>switchflag</I> = 1.
-</P>
-<HR>
+bispectrum component, the same as for compute <em>sna/atom</em></p>
+<p>These values can be accessed by any command that uses per-atom values
+from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
+options.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>These computes are part of the SNAP package.  They are only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_snap.html"><em>pair_style snap</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The optional keyword defaults are <em>diagonal</em> = 0, <em>rmin0</em> = 0,
+<em>switchflag</em> = 1.</p>
+<hr class="docutils" />
+<p id="thompson2014"><strong>(Thompson)</strong> Thompson, Swiler, Trott, Foiles, Tucker, under review, preprint
+available at <a class="reference external" href="http://arxiv.org/abs/1409.3880">arXiv:1409.3880</a></p>
+<p id="bartok2010"><strong>(Bartok)</strong> Bartok, Payne, Risi, Csanyi, Phys Rev Lett, 104, 136403 (2010).</p>
+<p id="meremianin2006"><strong>(Meremianin)</strong> Meremianin, J. Phys. A,  39, 3099 (2006).</p>
+<p id="varshalovich1987"><strong>(Varshalovich)</strong> Varshalovich, Moskalev, Khersonskii, Quantum Theory
+of Angular Momentum, World Scientific, Singapore (1987).</p>
+</div>
+</div>
 
-<A NAME = "Thompson2014"></A>
 
-<P><B>(Thompson)</B> Thompson, Swiler, Trott, Foiles, Tucker, under review, preprint 
-available at <A HREF = "http://arxiv.org/abs/1409.3880">arXiv:1409.3880</A>
-</P>
-<A NAME = "Bartok2010"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Bartok)</B> Bartok, Payne, Risi, Csanyi, Phys Rev Lett, 104, 136403 (2010).
-</P>
-<A NAME = "Meremianin2006"></A>
+  <hr/>
 
-<P><B>(Meremianin)</B> Meremianin, J. Phys. A,  39, 3099 (2006).
-</P>
-<A NAME = "Varshalovich1987"></A>
+  <div role="contentinfo">
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+        &copy; Copyright .
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-<P><B>(Varshalovich)</B> Varshalovich, Moskalev, Khersonskii, Quantum Theory
-of Angular Momentum, World Scientific, Singapore (1987).
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diff --git a/doc/compute_stress_atom.html b/doc/compute_stress_atom.html
index 52089c9aef..ad41febc8b 100644
--- a/doc/compute_stress_atom.html
+++ b/doc/compute_stress_atom.html
@@ -1,83 +1,194 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute stress/atom command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID stress/atom temp-ID keyword ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>stress/atom = style name of this compute command
-<LI>temp-ID = ID of compute that calculates temperature, can be NULL if not needed
-<LI>zero or more keywords may be appended
-<LI>keyword = <I>ke</I> or <I>pair</I> or <I>bond</I> or <I>angle</I> or <I>dihedral</I> or <I>improper</I> or <I>kspace</I> or <I>fix</I> or <I>virial</I> 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 mobile stress/atom NULL
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute stress/atom command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-stress-atom-command">
+<span id="index-0"></span><h1>compute stress/atom command<a class="headerlink" href="#compute-stress-atom-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID stress/atom temp-ID keyword ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>stress/atom = style name of this compute command</li>
+<li>temp-ID = ID of compute that calculates temperature, can be NULL if not needed</li>
+<li>zero or more keywords may be appended</li>
+<li>keyword = <em>ke</em> or <em>pair</em> or <em>bond</em> or <em>angle</em> or <em>dihedral</em> or <em>improper</em> or <em>kspace</em> or <em>fix</em> or <em>virial</em></li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 mobile stress/atom NULL
 compute 1 mobile stress/atom myRamp
-compute 1 all stress/atom NULL pair bond 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that computes the symmetric per-atom stress
+compute 1 all stress/atom NULL pair bond
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that computes the symmetric per-atom stress
 tensor for each atom in a group.  The tensor for each atom has 6
 components and is stored as a 6-element vector in the following order:
-xx, yy, zz, xy, xz, yz.  See the <A HREF = "compute_pressure.html">compute
-pressure</A> command if you want the stress tensor
-(pressure) of the entire system.
-</P>
-<P>The stress tensor for atom <I>I</I> is given by the following formula,
-where <I>a</I> and <I>b</I> take on values x,y,z to generate the 6 components of
-the symmetric tensor:
-</P>
-<CENTER><IMG SRC = "Eqs/stress_tensor.jpg">
-</CENTER>
-<P>The first term is a kinetic energy contribution for atom <I>I</I>.  See
-details below on how the specified <I>temp-ID</I> can affect the velocities
+xx, yy, zz, xy, xz, yz.  See the <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> command if you want the stress tensor
+(pressure) of the entire system.</p>
+<p>The stress tensor for atom <em>I</em> is given by the following formula,
+where <em>a</em> and <em>b</em> take on values x,y,z to generate the 6 components of
+the symmetric tensor:</p>
+<img alt="_images/stress_tensor.jpg" class="align-center" src="_images/stress_tensor.jpg" />
+<p>The first term is a kinetic energy contribution for atom <em>I</em>.  See
+details below on how the specified <em>temp-ID</em> can affect the velocities
 used in this calculation.  The second term is a pairwise energy
-contribution where <I>n</I> loops over the <I>Np</I> neighbors of atom <I>I</I>, <I>r1</I>
-and <I>r2</I> are the positions of the 2 atoms in the pairwise interaction,
-and <I>F1</I> and <I>F2</I> are the forces on the 2 atoms resulting from the
+contribution where <em>n</em> loops over the <em>Np</em> neighbors of atom <em>I</em>, <em>r1</em>
+and <em>r2</em> are the positions of the 2 atoms in the pairwise interaction,
+and <em>F1</em> and <em>F2</em> are the forces on the 2 atoms resulting from the
 pairwise interaction.  The third term is a bond contribution of
-similar form for the <I>Nb</I> bonds which atom <I>I</I> is part of.  There are
-similar terms for the <I>Na</I> angle, <I>Nd</I> dihedral, and <I>Ni</I> improper
-interactions atom <I>I</I> is part of.  There is also a term for the KSpace
+similar form for the <em>Nb</em> bonds which atom <em>I</em> is part of.  There are
+similar terms for the <em>Na</em> angle, <em>Nd</em> dihedral, and <em>Ni</em> improper
+interactions atom <em>I</em> is part of.  There is also a term for the KSpace
 contribution from long-range Coulombic interactions, if defined.
-Finally, there is a term for the <I>Nf</I> <A HREF = "fix.html">fixes</A> that apply
-internal constraint forces to atom <I>I</I>.  Currently, only the <A HREF = "fix_shake.html">fix
-shake</A> and <A HREF = "fix_rigid.html">fix rigid</A> commands
-contribute to this term.
-</P>
-<P>As the coefficients in the formula imply, a virial contribution
+Finally, there is a term for the <em>Nf</em> <a class="reference internal" href="fix.html"><em>fixes</em></a> that apply
+internal constraint forces to atom <em>I</em>.  Currently, only the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> commands
+contribute to this term.</p>
+<p>As the coefficients in the formula imply, a virial contribution
 produced by a small set of atoms (e.g. 4 atoms in a dihedral or 3
 atoms in a Tersoff 3-body interaction) is assigned in equal portions
 to each atom in the set.  E.g. 1/4 of the dihedral virial to each of
 the 4 atoms, or 1/3 of the fix virial due to SHAKE constraints applied
-to atoms in a a water molecule via the <A HREF = "fix_shake.html">fix shake</A>
-command.
-</P>
-<P>If no extra keywords are listed, all of the terms in this formula are
+to atoms in a a water molecule via the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a>
+command.</p>
+<p>If no extra keywords are listed, all of the terms in this formula are
 included in the per-atom stress tensor.  If any extra keywords are
 listed, only those terms are summed to compute the tensor.  The
-<I>virial</I> keyword means include all terms except the kinetic energy
-<I>ke</I>.
-</P>
-<P>Note that the stress for each atom is due to its interaction with all
-other atoms in the simulation, not just with other atoms in the group.
-</P>
-<P>Details of how LAMMPS computes the virial for individual atoms for
+<em>virial</em> keyword means include all terms except the kinetic energy
+<em>ke</em>.</p>
+<p>Note that the stress for each atom is due to its interaction with all
+other atoms in the simulation, not just with other atoms in the group.</p>
+<p>Details of how LAMMPS computes the virial for individual atoms for
 either pairwise or manybody potentials, and including the effects of
-periodic boundary conditions is discussed in <A HREF = "#Thompson">(Thompson)</A>.
+periodic boundary conditions is discussed in <a class="reference internal" href="#thompson"><span>(Thompson)</span></a>.
 The basic idea for manybody potentials is to treat each component of
 the force computation between a small cluster of atoms in the same
 manner as in the formula above for bond, angle, dihedral, etc
@@ -85,88 +196,134 @@ interactions.  Namely the quantity R dot F is summed over the atoms in
 the interaction, with the R vectors unwrapped by periodic boundaries
 so that the cluster of atoms is close together.  The total
 contribution for the cluster interaction is divided evenly among those
-atoms.
-</P>
-<P>The <A HREF = "dihedral_charmm.html">dihedral_style charmm</A> style calculates
+atoms.</p>
+<p>The <a class="reference internal" href="dihedral_charmm.html"><em>dihedral_style charmm</em></a> style calculates
 pairwise interactions between 1-4 atoms.  The virial contribution of
-these terms is included in the pair virial, not the dihedral virial.
-</P>
-<P>The KSpace contribution is calculated using the method in
-<A HREF = "#Heyes">(Heyes)</A> for the Ewald method and by the methodology described
-in <A HREF = "#Sirk">(Sirk)</A> for PPPM.  The choice of KSpace solver is specified
-by the <A HREF = "kspace_style.html">kspace_style pppm</A> command.  Note that for
+these terms is included in the pair virial, not the dihedral virial.</p>
+<p>The KSpace contribution is calculated using the method in
+<a class="reference internal" href="#heyes"><span>(Heyes)</span></a> for the Ewald method and by the methodology described
+in <a class="reference internal" href="pair_srp.html#sirk"><span>(Sirk)</span></a> for PPPM.  The choice of KSpace solver is specified
+by the <a class="reference internal" href="kspace_style.html"><em>kspace_style pppm</em></a> command.  Note that for
 PPPM, the calcluation requires 6 extra FFTs each timestep that
 per-atom stress is calculated.  Thus it can significantly increase the
 cost of the PPPM calculation if it is needed on a large fraction of
-the simulation timesteps.
-</P>
-<P>The <I>temp-ID</I> argument can be used to affect the per-atom velocities
+the simulation timesteps.</p>
+<p>The <em>temp-ID</em> argument can be used to affect the per-atom velocities
 used in the kinetic energy contribution to the total stress.  If the
 kinetic energy is not included in the stress, than the temperature
 compute is not used and can be specified as NULL.  If the kinetic
 energy is included and you wish to use atom velocities as-is, then
-<I>temp-ID</I> can also be specified as NULL.  If desired, the specified
+<em>temp-ID</em> can also be specified as NULL.  If desired, the specified
 temperature compute can be one that subtracts off a bias to leave each
 atom with only a thermal velocity to use in the formula above, e.g. by
 subtracting a background streaming velocity.  See the doc pages for
-individual <A HREF = "compute.html">compute commands</A> to determine which ones
-include a bias.
-</P>
-<HR>
-
-<P>Note that as defined in the formula, per-atom stress is the negative
+individual <a class="reference internal" href="compute.html"><em>compute commands</em></a> to determine which ones
+include a bias.</p>
+<hr class="docutils" />
+<p>Note that as defined in the formula, per-atom stress is the negative
 of the per-atom pressure tensor.  It is also really a stress*volume
 formulation, meaning the computed quantity is in units of
 pressure*volume.  It would need to be divided by a per-atom volume to
-have units of stress (pressure), but an individual atom's volume is
+have units of stress (pressure), but an individual atom&#8217;s volume is
 not well defined or easy to compute in a deformed solid or a liquid.
-See the <A HREF = "compute_voronoi_atom.html">compute voronoi/atom</A> command for
-one possible way to estimate a per-atom volume.
-</P>
-<P>Thus, if the diagonal components of the per-atom stress tensor are
+See the <a class="reference internal" href="compute_voronoi_atom.html"><em>compute voronoi/atom</em></a> command for
+one possible way to estimate a per-atom volume.</p>
+<p>Thus, if the diagonal components of the per-atom stress tensor are
 summed for all atoms in the system and the sum is divided by dV, where
 d = dimension and V is the volume of the system, the result should be
--P, where P is the total pressure of the system.
-</P>
-<P>These lines in an input script for a 3d system should yield that
-result.  I.e. the last 2 columns of thermo output will be the same:
-</P>
-<PRE>compute		peratom all stress/atom NULL
-compute		p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
-variable	press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
-thermo_style	custom step temp etotal press v_press 
-</PRE>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a per-atom array with 6 columns, which can be
+-P, where P is the total pressure of the system.</p>
+<p>These lines in an input script for a 3d system should yield that
+result.  I.e. the last 2 columns of thermo output will be the same:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute              peratom all stress/atom NULL
+compute              p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
+variable     press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)
+thermo_style custom step temp etotal press v_press
+</pre></div>
+</div>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a per-atom array with 6 columns, which can be
 accessed by indices 1-6 by any command that uses per-atom values from
-a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
-15</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The per-atom array values will be in pressure*volume
-<A HREF = "units.html">units</A> as discussed above.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_pe.html">compute pe</A>, <A HREF = "compute_pressure.html">compute pressure</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The per-atom array values will be in pressure*volume
+<a class="reference internal" href="units.html"><em>units</em></a> as discussed above.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_pe.html"><em>compute pe</em></a>, <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="heyes"><strong>(Heyes)</strong> Heyes, Phys Rev B 49, 755 (1994),</p>
+<p id="sirk"><strong>(Sirk)</strong> Sirk, Moore, Brown, J Chem Phys, 138, 064505 (2013).</p>
+<p id="thompson"><strong>(Thompson)</strong> Thompson, Plimpton, Mattson, J Chem Phys, 131, 154107 (2009).</p>
+</div>
+</div>
 
-<A NAME = "Heyes"></A>
 
-<P><B>(Heyes)</B> Heyes, Phys Rev B 49, 755 (1994),
-</P>
-<A NAME = "Sirk"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Sirk)</B> Sirk, Moore, Brown, J Chem Phys, 138, 064505 (2013).
-</P>
-<A NAME = "Thompson"></A>
+  <hr/>
 
-<P><B>(Thompson)</B> Thompson, Plimpton, Mattson, J Chem Phys, 131, 154107 (2009).
-</P>
-</HTML>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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diff --git a/doc/compute_temp.html b/doc/compute_temp.html
index d669eee5e2..fe956a4324 100644
--- a/doc/compute_temp.html
+++ b/doc/compute_temp.html
@@ -1,117 +1,282 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute temp command 
-</H3>
-<H3>compute temp/cuda command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID temp 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>temp = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all temp
-compute myTemp mobile temp 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the temperature of a group of
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute temp command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-temp-command">
+<span id="index-0"></span><h1>compute temp command<a class="headerlink" href="#compute-temp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="compute-temp-cuda-command">
+<h1>compute temp/cuda command<a class="headerlink" href="#compute-temp-cuda-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>temp = style name of this compute command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all temp
+compute myTemp mobile temp
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the temperature of a group of
 atoms.  A compute of this style can be used by any command that
-computes a temperature, e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_temp_rescale.html">fix
-temp/rescale</A>, <A HREF = "fix_nh.html">fix npt</A>, etc.
-</P>
-<P>The temperature is calculated by the formula KE = dim/2 N k T, where
+computes a temperature, e.g. <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, etc.</p>
+<p>The temperature is calculated by the formula KE = dim/2 N k T, where
 KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2),
 dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
-in the group, k = Boltzmann constant, and T = temperature.
-</P>
-<P>A kinetic energy tensor, stored as a 6-element vector, is also
+in the group, k = Boltzmann constant, and T = temperature.</p>
+<p>A kinetic energy tensor, stored as a 6-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor.  The formula for the components of the tensor is the same as
 the above formula, except that v^2 is replaced by vx*vy for the xy
 component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.
-</P>
-<P>The number of atoms contributing to the temperature is assumed to be
-constant for the duration of the run; use the <I>dynamic</I> option of the
-<A HREF = "compute_modify.html">compute_modify</A> command if this is not the case.
-</P>
-<P>This compute subtracts out degrees-of-freedom due to fixes that
-constrain molecular motion, such as <A HREF = "fix_shake.html">fix shake</A> and
-<A HREF = "fix_rigid.html">fix rigid</A>.  This means the temperature of groups of
+zz, xy, xz, yz.</p>
+<p>The number of atoms contributing to the temperature is assumed to be
+constant for the duration of the run; use the <em>dynamic</em> option of the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command if this is not the case.</p>
+<p>This compute subtracts out degrees-of-freedom due to fixes that
+constrain molecular motion, such as <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and
+<a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This means the temperature of groups of
 atoms that include these constraints will be computed correctly.  If
 needed, the subtracted degrees-of-freedom can be altered using the
-<I>extra</I> option of the <A HREF = "compute_modify.html">compute_modify</A> command.
-</P>
-<P>A compute of this style with the ID of "thermo_temp" is created when
-LAMMPS starts up, as if this command were in the input script:
-</P>
-<PRE>compute thermo_temp all temp 
-</PRE>
-<P>See the "thermo_style" command for more details.
-</P>
-<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
+<em>extra</em> option of the <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
+<p>A compute of this style with the ID of &#8220;thermo_temp&#8221; is created when
+LAMMPS starts up, as if this command were in the input script:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute thermo_temp all temp
+</pre></div>
+</div>
+<p>See the &#8220;thermo_style&#8221; command for more details.</p>
+<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I> suffix are functionally the same as the
+thermostatting.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em> suffix are functionally the same as the
 corresponding style without the suffix.  They have been optimized to
 run faster, depending on your available hardware, as discussed in
-<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.  The
+<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.  The
 accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA package.  They are
-only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global scalar (the temperature) and a global
+results, except for round-off and precision issues.</p>
+<p>These accelerated styles are part of the USER-CUDA package.  They are
+only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar (the temperature) and a global
 vector of length 6 (KE tensor), which can be accessed by indices 1-6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The scalar value calculated by this compute is "intensive".  The
-vector are "extensive".
-</P>
-<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
-vector values will be in energy <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_temp_partial.html">compute temp/partial</A>, <A HREF = "compute_temp_region.html">compute
-temp/region</A>, <A HREF = "compute_pressure.html">compute
-pressure</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
+vector are &#8220;extensive&#8221;.</p>
+<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
+vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_temp_partial.html"><em>compute temp/partial</em></a>, <a class="reference internal" href="compute_temp_region.html"><em>compute temp/region</em></a>, <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
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diff --git a/doc/compute_temp_asphere.html b/doc/compute_temp_asphere.html
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+++ b/doc/compute_temp_asphere.html
@@ -1,163 +1,324 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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-
-
-<HR>
-
-<H3>compute temp/asphere command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID temp/asphere keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
-
-<LI>temp/asphere = style name of this compute command 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>bias</I> or <I>dof</I> 
-
-<PRE>  <I>bias</I> value = bias-ID
+      
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+      
+    <li>compute temp/asphere command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-temp-asphere-command">
+<span id="index-0"></span><h1>compute temp/asphere command<a class="headerlink" href="#compute-temp-asphere-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/asphere keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>temp/asphere = style name of this compute command</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>bias</em> or <em>dof</em></li>
+</ul>
+<pre class="literal-block">
+<em>bias</em> value = bias-ID
     bias-ID = ID of a temperature compute that removes a velocity bias
-  <I>dof</I> value = <I>all</I> or <I>rotate</I>
+  <em>dof</em> value = <em>all</em> or <em>rotate</em>
     all = compute temperature of translational and rotational degrees of freedom
-    rotate = compute temperature of just rotational degrees of freedom 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all temp/asphere
+    rotate = compute temperature of just rotational degrees of freedom
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all temp/asphere
 compute myTemp mobile temp/asphere bias tempCOM
-compute myTemp mobile temp/asphere dof rotate 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the temperature of a group of
+compute myTemp mobile temp/asphere dof rotate
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the temperature of a group of
 aspherical particles, including a contribution from both their
 translational and rotational kinetic energy.  This differs from the
-usual <A HREF = "compute_temp.html">compute temp</A> command, which assumes point
-particles with only translational kinetic energy.
-</P>
-<P>Only finite-size particles (aspherical or spherical) can be included
+usual <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> command, which assumes point
+particles with only translational kinetic energy.</p>
+<p>Only finite-size particles (aspherical or spherical) can be included
 in the group.  For 3d finite-size particles, each has 6 degrees of
 freedom (3 translational, 3 rotational).  For 2d finite-size
 particles, each has 3 degrees of freedom (2 translational, 1
-rotational).
-</P>
-<P>IMPORTANT NOTE: This choice for degrees of freedom (dof) assumes that
+rotational).</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">This choice for degrees of freedom (dof) assumes that
 all finite-size aspherical or spherical particles in your model will
 freely rotate, sampling all their rotational dof.  It is possible to
 use a combination of interaction potentials and fixes that induce no
 torque or otherwise constrain some of all of your particles so that
 this is not the case.  Then there are less dof and you should use the
-<A HREF = "compute_modify.html">compute_modify extra</A> command to adjust the dof
-accordingly.
-</P>
-<P>For example, an aspherical particle with all three of its shape
+<a class="reference internal" href="compute_modify.html"><em>compute_modify extra</em></a> command to adjust the dof
+accordingly.</p>
+</div>
+<p>For example, an aspherical particle with all three of its shape
 parameters the same is a sphere.  If it does not rotate, then it
 should have 3 dof instead of 6 in 3d (or 2 instead of 3 in 2d).  A
 uniaxial aspherical particle has two of its three shape parameters the
 same.  If it does not rotate around the axis perpendicular to its
 circular cross section, then it should have 5 dof instead of 6 in 3d.
-The latter is the case for uniaxial ellipsoids in a <A HREF = "pair_gayberne.html">GayBerne
-model</A> since there is no induced torque around the
+The latter is the case for uniaxial ellipsoids in a <a class="reference internal" href="pair_gayberne.html"><em>GayBerne model</em></a> since there is no induced torque around the
 optical axis.  It will also be the case for biaxial ellipsoids when
 exactly two of the semiaxes have the same length and the corresponding
-relative well depths are equal.
-</P>
-<P>The translational kinetic energy is computed the same as is described
-by the <A HREF = "compute_temp.html">compute temp</A> command.  The rotational
+relative well depths are equal.</p>
+<p>The translational kinetic energy is computed the same as is described
+by the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> command.  The rotational
 kinetic energy is computed as 1/2 I w^2, where I is the inertia tensor
 for the aspherical particle and w is its angular velocity, which is
-computed from its angular momentum.
-</P>
-<P>IMPORTANT NOTE: For <A HREF = "dimension.html">2d models</A>, particles are treated
+computed from its angular momentum.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">For <a class="reference internal" href="dimension.html"><em>2d models</em></a>, particles are treated
 as ellipsoids, not ellipses, meaning their moments of inertia will be
-the same as in 3d.
-</P>
-<P>A kinetic energy tensor, stored as a 6-element vector, is also
+the same as in 3d.</p>
+</div>
+<p>A kinetic energy tensor, stored as a 6-element vector, is also
 calculated by this compute.  The formula for the components of the
 tensor is the same as the above formula, except that v^2 and w^2 are
 replaced by vx*vy and wx*wy for the xy component, and the appropriate
 elements of the inertia tensor are used.  The 6 components of the
-vector are ordered xx, yy, zz, xy, xz, yz.
-</P>
-<P>The number of atoms contributing to the temperature is assumed to be
-constant for the duration of the run; use the <I>dynamic</I> option of the
-<A HREF = "compute_modify.html">compute_modify</A> command if this is not the case.
-</P>
-<P>This compute subtracts out translational degrees-of-freedom due to
-fixes that constrain molecular motion, such as <A HREF = "fix_shake.html">fix
-shake</A> and <A HREF = "fix_rigid.html">fix rigid</A>.  This means the
+vector are ordered xx, yy, zz, xy, xz, yz.</p>
+<p>The number of atoms contributing to the temperature is assumed to be
+constant for the duration of the run; use the <em>dynamic</em> option of the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command if this is not the case.</p>
+<p>This compute subtracts out translational degrees-of-freedom due to
+fixes that constrain molecular motion, such as <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This means the
 temperature of groups of atoms that include these constraints will be
 computed correctly.  If needed, the subtracted degrees-of-freedom can
-be altered using the <I>extra</I> option of the
-<A HREF = "compute_modify.html">compute_modify</A> command.
-</P>
-<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
+be altered using the <em>extra</em> option of the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
+<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting.
-</P>
-<HR>
-
-<P>The keyword/value option pairs are used in the following ways.
-</P>
-<P>For the <I>bias</I> keyword, <I>bias-ID</I> refers to the ID of a temperature
-compute that removes a "bias" velocity from each atom.  This allows
+thermostatting.</p>
+<hr class="docutils" />
+<p>The keyword/value option pairs are used in the following ways.</p>
+<p>For the <em>bias</em> keyword, <em>bias-ID</em> refers to the ID of a temperature
+compute that removes a &#8220;bias&#8221; velocity from each atom.  This allows
 compute temp/sphere to compute its thermal temperature after the
 translational kinetic energy components have been altered in a
 prescribed way, e.g. to remove a flow velocity profile.  Thermostats
 that use this compute will work with this bias term.  See the doc
 pages for individual computes that calculate a temperature and the doc
-pages for fixes that perform thermostatting for more details.
-</P>
-<P>For the <I>dof</I> keyword, a setting of <I>all</I> calculates a temperature
+pages for fixes that perform thermostatting for more details.</p>
+<p>For the <em>dof</em> keyword, a setting of <em>all</em> calculates a temperature
 that includes both translational and rotational degrees of freedom.  A
-setting of <I>rotate</I> calculates a temperature that includes only
-rotational degrees of freedom.
-</P>
-<HR>
-
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global scalar (the temperature) and a global
+setting of <em>rotate</em> calculates a temperature that includes only
+rotational degrees of freedom.</p>
+<hr class="docutils" />
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar (the temperature) and a global
 vector of length 6 (KE tensor), which can be accessed by indices 1-6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The scalar value calculated by this compute is "intensive".  The
-vector values are "extensive".
-</P>
-<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
-vector values will be in energy <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This compute is part of the ASPHERE package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>This compute requires that atoms store angular momementum and a
-quaternion as defined by the <A HREF = "atom_style.html">atom_style ellipsoid</A>
-command.
-</P>
-<P>All particles in the group must be finite-size.  They cannot be point
+vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
+vector values are &#8220;extensive&#8221;.</p>
+<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
+vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This compute is part of the ASPHERE package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>This compute requires that atoms store angular momementum and a
+quaternion as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a>
+command.</p>
+<p>All particles in the group must be finite-size.  They cannot be point
 particles, but they can be aspherical or spherical as defined by their
-shape attribute.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_temp.html">compute temp</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+shape attribute.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_temp.html"><em>compute temp</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
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diff --git a/doc/compute_temp_chunk.html b/doc/compute_temp_chunk.html
index 05947ba736..69baa0f1c7 100644
--- a/doc/compute_temp_chunk.html
+++ b/doc/compute_temp_chunk.html
@@ -1,251 +1,397 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute temp/chunk command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID temp/chunk chunkID value1 value2 ... keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
-
-<LI>temp/chunk = style name of this compute command 
-
-<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
-
-<LI>zero or more values can be listed as value1,value2,etc 
-
-<LI>value = <I>temp</I> or <I>kecom</I> or <I>internal</I> 
-
-<PRE>  temp = temperature of each chunk
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute temp/chunk command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-temp-chunk-command">
+<span id="index-0"></span><h1>compute temp/chunk command<a class="headerlink" href="#compute-temp-chunk-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/chunk chunkID value1 value2 ... keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>temp/chunk = style name of this compute command</li>
+<li>chunkID = ID of <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command</li>
+<li>zero or more values can be listed as value1,value2,etc</li>
+<li>value = <em>temp</em> or <em>kecom</em> or <em>internal</em></li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>temp = temperature of each chunk
   kecom = kinetic energy of each chunk based on velocity of center of mass
-  internal = internal kinetic energy of each chunk 
-</PRE>
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>com</I> or <I>bias</I> or <I>adof</I> or <I>cdof</I> 
-
-<PRE>  <I>com</I> value = <I>yes</I> or <I>no</I>
+  internal = internal kinetic energy of each chunk
+</pre></div>
+</div>
+<ul class="simple">
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>com</em> or <em>bias</em> or <em>adof</em> or <em>cdof</em></li>
+</ul>
+<pre class="literal-block">
+<em>com</em> value = <em>yes</em> or <em>no</em>
     yes = subtract center-of-mass velocity from each chunk before calculating temperature
     no = do not subtract center-of-mass velocity
-  <I>bias</I> value = bias-ID
+  <em>bias</em> value = bias-ID
     bias-ID = ID of a temperature compute that removes a velocity bias
-  <I>adof</I> value = dof_per_atom
+  <em>adof</em> value = dof_per_atom
     dof_per_atom = define this many degrees-of-freedom per atom
-  <I>cdof</I> value = dof_per_chunk
-    dof_per_chunk = define this many degrees-of-freedom per chunk 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 fluid temp/chunk molchunk
+  <em>cdof</em> value = dof_per_chunk
+    dof_per_chunk = define this many degrees-of-freedom per chunk
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 fluid temp/chunk molchunk
 compute 1 fluid temp/chunk molchunk temp internal
-compute 1 fluid temp/chunk molchunk bias tpartial adof 2.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the temperature of a group of
+compute 1 fluid temp/chunk molchunk bias tpartial adof 2.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the temperature of a group of
 atoms that are also in chunks, after optionally subtracting out the
 center-of-mass velocity of each chunk.  By specifying optional values,
 it can also calulate the per-chunk temperature or energies of the
-multiple chunks of atoms.
-</P>
-<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command, which assigns each atom
+multiple chunks of atoms.</p>
+<p>In LAMMPS, chunks are collections of atoms defined by a <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
 as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
-23</A> for details of how chunks can be
+molecule or atoms in a spatial bin.  See the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> doc page and &#8220;<a class="reference internal" href="Section_howto.html#howto-23"><span>Section_howto 23</span></a> for details of how chunks can be
 defined and examples of how they can be used to measure properties of
-a system.
-</P>
-<P>The temperature is calculated by the formula KE = DOF/2 k T, where KE =
+a system.</p>
+<p>The temperature is calculated by the formula KE = DOF/2 k T, where KE =
 total kinetic energy of all atoms assigned to chunks (sum of 1/2 m
 v^2), DOF = the total number of degrees of freedom for those atoms, k
-= Boltzmann constant, and T = temperature.
-</P>
-<P>The DOF is calculated as N*adof + Nchunk*cdof, where N = number of
+= Boltzmann constant, and T = temperature.</p>
+<p>The DOF is calculated as N*adof + Nchunk*cdof, where N = number of
 atoms contributing to the KE, adof = degrees of freedom per atom, and
 cdof = degrees of freedom per chunk.  By default adof = 2 or 3 =
-dimensionality of system, as set via the <A HREF = "dimension.html">dimension</A>
+dimensionality of system, as set via the <a class="reference internal" href="dimension.html"><em>dimension</em></a>
 command, and cdof = 0.0.  This gives the usual formula for
-temperature.
-</P>
-<P>A kinetic energy tensor, stored as a 6-element vector, is also
+temperature.</p>
+<p>A kinetic energy tensor, stored as a 6-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor.  The formula for the components of the tensor is the same as
 the above formula, except that v^2 is replaced by vx*vy for the xy
 component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.
-</P>
-<P>Note that the number of atoms contributing to the temperature is
+zz, xy, xz, yz.</p>
+<p>Note that the number of atoms contributing to the temperature is
 calculated each time the temperature is evaluated since it is assumed
 the atoms may be dynamically assigned to chunks.  Thus there is no
-need to use the <I>dynamic</I> option of the
-<A HREF = "compute_modify.html">compute_modify</A> command for this compute style.
-</P>
-<P>If any optional values are specified, then per-chunk quantities are
-also calculated and stored in a global array, as described below.
-</P>
-<P>The <I>temp</I> value calculates the temperature for each chunk by the
+need to use the <em>dynamic</em> option of the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command for this compute style.</p>
+<p>If any optional values are specified, then per-chunk quantities are
+also calculated and stored in a global array, as described below.</p>
+<p>The <em>temp</em> value calculates the temperature for each chunk by the
 formula KE = DOF/2 k T, where KE = total kinetic energy of the chunk
 of atoms (sum of 1/2 m v^2), DOF = the total number of degrees of
 freedom for all atoms in the chunk, k = Boltzmann constant, and T =
-temperature.
-</P>
-<P>The DOF in this case is calculated as N*adof + cdof, where N = number
+temperature.</p>
+<p>The DOF in this case is calculated as N*adof + cdof, where N = number
 of atoms in the chunk, adof = degrees of freedom per atom, and cdof =
 degrees of freedom per chunk.  By default adof = 2 or 3 =
-dimensionality of system, as set via the <A HREF = "dimension.html">dimension</A>
+dimensionality of system, as set via the <a class="reference internal" href="dimension.html"><em>dimension</em></a>
 command, and cdof = 0.0.  This gives the usual formula for
-temperature.
-</P>
-<P>The <I>kecom</I> value calculates the kinetic energy of each chunk as if
+temperature.</p>
+<p>The <em>kecom</em> value calculates the kinetic energy of each chunk as if
 all its atoms were moving with the velocity of the center-of-mass of
-the chunk.
-</P>
-<P>The <I>internal</I> value calculates the internal kinetic energy of each
+the chunk.</p>
+<p>The <em>internal</em> value calculates the internal kinetic energy of each
 chunk.  The interal KE is summed over the atoms in the chunk using an
-internal "thermal" velocity for each atom, which is its velocity minus
-the center-of-mass velocity of the chunk.
-</P>
-<HR>
-
-<P>Note that currently the global and per-chunk temperatures calculated
+internal &#8220;thermal&#8221; velocity for each atom, which is its velocity minus
+the center-of-mass velocity of the chunk.</p>
+<hr class="docutils" />
+<p>Note that currently the global and per-chunk temperatures calculated
 by this compute only include translational degrees of freedom for each
 atom.  No rotational degrees of freedom are included for finite-size
 particles.  Also no degrees of freedom are subtracted for any velocity
-bias or constraints that are applied, such as <A HREF = "compute_temp_partial.html">compute
-temp/partial</A>, or <A HREF = "fix_shake.html">fix shake</A>
-or <A HREF = "fix_rigid.html">fix rigid</A>.  This is because those degrees of
+bias or constraints that are applied, such as <a class="reference internal" href="compute_temp_partial.html"><em>compute temp/partial</em></a>, or <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a>
+or <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This is because those degrees of
 freedom (e.g. a constrained bond) could apply to sets of atoms that
 are both included and excluded from a specific chunk, and hence the
 concept is somewhat ill-defined.  In some cases, you can use the
-<I>adof</I> and <I>cdof</I> keywords to adjust the calculated degress of freedom
-appropriately, as explained below.
-</P>
-<P>Note that the per-chunk temperature calulated by this compute and the
-<A HREF = "fix_ave_chunk.html">fix ave/chunk temp</A> command can be different.
+<em>adof</em> and <em>cdof</em> keywords to adjust the calculated degress of freedom
+appropriately, as explained below.</p>
+<p>Note that the per-chunk temperature calulated by this compute and the
+<a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk temp</em></a> command can be different.
 This compute calculates the temperature for each chunk for a single
 snapshot.  Fix ave/chunk can do that but can also time average those
 values over many snapshots, or it can compute a temperature as if the
 atoms in the chunk on different timesteps were collected together as
 one set of atoms to calculate their temperature.  This compute allows
 the center-of-mass velocity of each chunk to be subtracted before
-calculating the temperature; fix ave/chunk does not.
-</P>
-<P>IMPORTANT NOTE: Only atoms in the specified group contribute to the
-calculations performed by this compute.  The <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command defines its own group;
+calculating the temperature; fix ave/chunk does not.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Only atoms in the specified group contribute to the
+calculations performed by this compute.  The <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command defines its own group;
 atoms will have a chunk ID = 0 if they are not in that group,
 signifying they are not assigned to a chunk, and will thus also not
-contribute to this calculation.  You can specify the "all" group for
+contribute to this calculation.  You can specify the &#8220;all&#8221; group for
 this command if you simply want to include atoms with non-zero chunk
-IDs.
-</P>
-<P>The simplest way to output the per-chunk results of the compute
-temp/chunk calculation to a file is to use the <A HREF = "fix_ave_time.html">fix
-ave/time</A> command, for example:
-</P>
-<PRE>compute cc1 all chunk/atom molecule
+IDs.</p>
+</div>
+<p>The simplest way to output the per-chunk results of the compute
+temp/chunk calculation to a file is to use the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command, for example:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute cc1 all chunk/atom molecule
 compute myChunk all temp/chunk cc1 temp
-fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
-</PRE>
-<HR>
-
-<P>The keyword/value option pairs are used in the following ways.
-</P>
-<P>The <I>com</I> keyword can be used with a value of <I>yes</I> to subtract the
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector
+</pre></div>
+</div>
+<hr class="docutils" />
+<p>The keyword/value option pairs are used in the following ways.</p>
+<p>The <em>com</em> keyword can be used with a value of <em>yes</em> to subtract the
 velocity of the center-of-mass for each chunk from the velocity of the
 atoms in that chunk, before calculating either the global or per-chunk
 temperature.  This can be useful if the atoms are streaming or
 otherwise moving collectively, and you wish to calculate only the
-thermal temperature.
-</P>
-<P>For the <I>bias</I> keyword, <I>bias-ID</I> refers to the ID of a temperature
-compute that removes a "bias" velocity from each atom.  This also
+thermal temperature.</p>
+<p>For the <em>bias</em> keyword, <em>bias-ID</em> refers to the ID of a temperature
+compute that removes a &#8220;bias&#8221; velocity from each atom.  This also
 allows calculation of the global or per-chunk temperature using only
 the thermal temperature of atoms in each chunk after the translational
 kinetic energy components have been altered in a prescribed way,
 e.g. to remove a velocity profile.  It also applies to the calculation
-of the other per-chunk values, such as <I>kecom</I> or <I>internal</I>, which
+of the other per-chunk values, such as <em>kecom</em> or <em>internal</em>, which
 involve the center-of-mass velocity of each chunk, which is calculated
 after the velocity bias is removed from each atom.  Note that the
 temperature compute will apply its bias globally to the entire system,
-not on a per-chunk basis.
-</P>
-<P>The <I>adof</I> and <I>cdof</I> keywords define the values used in the degree of
+not on a per-chunk basis.</p>
+<p>The <em>adof</em> and <em>cdof</em> keywords define the values used in the degree of
 freedom (DOF) formulas used for the global or per-chunk temperature,
 as described above.  They can be used to calculate a more appropriate
-temperature for some kinds of chunks.  Here are 3 examples:
-</P>
-<P>If spatially binned chunks contain some number of water molecules and
-<A HREF = "fix_shake.html">fix shake</A> is used to make each molecule rigid, then
+temperature for some kinds of chunks.  Here are 3 examples:</p>
+<p>If spatially binned chunks contain some number of water molecules and
+<a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> is used to make each molecule rigid, then
 you could calculate a temperature with 6 degrees of freedom (DOF) (3
-translational, 3 rotational) per molecule by setting <I>adof</I> to 2.0.
-</P>
-<P>If <A HREF = "compute_temp_partial.html">compute temp/partial</A> is used with the
-<I>bias</I> keyword to only allow the x component of velocity to contribute
-to the temperature, then <I>adof</I> = 1.0 would be appropriate.
-</P>
-<P>If each chunk consists of a large molecule, with some number of its
-bonds constrained by <A HREF = "fix_shake.html">fix shake</A> or the entire molecule
-by <A HREF = "fix_rigid.html">fix rigid/small</A>, <I>adof</I> = 0.0 and <I>cdof</I> could be
+translational, 3 rotational) per molecule by setting <em>adof</em> to 2.0.</p>
+<p>If <a class="reference internal" href="compute_temp_partial.html"><em>compute temp/partial</em></a> is used with the
+<em>bias</em> keyword to only allow the x component of velocity to contribute
+to the temperature, then <em>adof</em> = 1.0 would be appropriate.</p>
+<p>If each chunk consists of a large molecule, with some number of its
+bonds constrained by <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> or the entire molecule
+by <a class="reference internal" href="fix_rigid.html"><em>fix rigid/small</em></a>, <em>adof</em> = 0.0 and <em>cdof</em> could be
 set to the remaining degrees of freedom for the entire molecule
 (entire chunk in this case), e.g. 6 for 3d, or 3 for 2d, for a rigid
-molecule.
-</P>
-<HR>
-
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global scalar (the temperature) and a global
+molecule.</p>
+<hr class="docutils" />
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar (the temperature) and a global
 vector of length 6 (KE tensor), which can be accessed by indices 1-6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>This compute also optionally calculates a global array, if one or more
+vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>This compute also optionally calculates a global array, if one or more
 of the optional values are specified.  The number of rows in the array
-= the number of chunks <I>Nchunk</I> as calculated by the specified
-<A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command.  The number of
+= the number of chunks <em>Nchunk</em> as calculated by the specified
+<a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.  The number of
 columns is the number of specifed values (1 or more).  These values
 can be accessed by any command that uses global array values from a
-compute as input.  Again, see <A HREF = "Section_howto.html#howto_15">Section_howto
-15</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The scalar value calculated by this compute is "intensive".  The
-vector values are "extensive".  The array values are "intensive".
-</P>
-<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
-vector values will be in energy <A HREF = "units.html">units</A>.  The array values
-will be in temperature <A HREF = "units.html">units</A> for the <I>temp</I> value, and in
-energy <A HREF = "units.html">units</A> for the <I>kecom</I> and <I>internal</I> values.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>The <I>com</I> and <I>bias</I> keywords cannot be used together.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_temp.html">compute temp</A>, <A HREF = "fix_ave_chunk.html">fix ave/chunk
-temp</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are com no, no bias, adof = dimensionality of the
-system (2 or 3), and cdof = 0.0.
-</P>
-</HTML>
+compute as input.  Again, see <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
+vector values are &#8220;extensive&#8221;.  The array values are &#8220;intensive&#8221;.</p>
+<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
+vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.  The array values
+will be in temperature <a class="reference internal" href="units.html"><em>units</em></a> for the <em>temp</em> value, and in
+energy <a class="reference internal" href="units.html"><em>units</em></a> for the <em>kecom</em> and <em>internal</em> values.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>The <em>com</em> and <em>bias</em> keywords cannot be used together.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>, <a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk temp</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are com no, no bias, adof = dimensionality of the
+system (2 or 3), and cdof = 0.0.</p>
+</div>
+</div>
+
+
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+          </div>
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diff --git a/doc/compute_temp_com.html b/doc/compute_temp_com.html
index 5635c606d3..fcc1637c0b 100644
--- a/doc/compute_temp_com.html
+++ b/doc/compute_temp_com.html
@@ -1,98 +1,269 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute temp/com command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID temp/com 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>temp/com = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all temp/com
-compute myTemp mobile temp/com 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the temperature of a group of
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
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+      
+    <li>compute temp/com command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-temp-com-command">
+<span id="index-0"></span><h1>compute temp/com command<a class="headerlink" href="#compute-temp-com-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/com
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>temp/com = style name of this compute command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all temp/com
+compute myTemp mobile temp/com
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the temperature of a group of
 atoms, after subtracting out the center-of-mass velocity of the group.
 This is useful if the group is expected to have a non-zero net
 velocity for some reason.  A compute of this style can be used by any
 command that computes a temperature,
-e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_temp_rescale.html">fix
-temp/rescale</A>, <A HREF = "fix_nh.html">fix npt</A>, etc.
-</P>
-<P>After the center-of-mass velocity has been subtracted from each atom,
+e.g. <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, etc.</p>
+<p>After the center-of-mass velocity has been subtracted from each atom,
 the temperature is calculated by the formula KE = dim/2 N k T, where
 KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2),
 dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
-in the group, k = Boltzmann constant, and T = temperature.
-</P>
-<P>A kinetic energy tensor, stored as a 6-element vector, is also
+in the group, k = Boltzmann constant, and T = temperature.</p>
+<p>A kinetic energy tensor, stored as a 6-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor.  The formula for the components of the tensor is the same as
 the above formula, except that v^2 is replaced by vx*vy for the xy
 component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.
-</P>
-<P>The number of atoms contributing to the temperature is assumed to be
-constant for the duration of the run; use the <I>dynamic</I> option of the
-<A HREF = "compute_modify.html">compute_modify</A> command if this is not the case.
-</P>
-<P>The removal of the center-of-mass velocity by this fix is essentially
-computing the temperature after a "bias" has been removed from the
+zz, xy, xz, yz.</p>
+<p>The number of atoms contributing to the temperature is assumed to be
+constant for the duration of the run; use the <em>dynamic</em> option of the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command if this is not the case.</p>
+<p>The removal of the center-of-mass velocity by this fix is essentially
+computing the temperature after a &#8220;bias&#8221; has been removed from the
 velocity of the atoms.  If this compute is used with a fix command
 that performs thermostatting then this bias will be subtracted from
 each atom, thermostatting of the remaining thermal velocity will be
 performed, and the bias will be added back in.  Thermostatting fixes
-that work in this way include <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix
-temp/rescale</A>, <A HREF = "fix_temp_berendsen.html">fix
-temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix
-langevin</A>.
-</P>
-<P>This compute subtracts out degrees-of-freedom due to fixes that
-constrain molecular motion, such as <A HREF = "fix_shake.html">fix shake</A> and
-<A HREF = "fix_rigid.html">fix rigid</A>.  This means the temperature of groups of
+that work in this way include <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a>, and <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>.</p>
+<p>This compute subtracts out degrees-of-freedom due to fixes that
+constrain molecular motion, such as <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and
+<a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This means the temperature of groups of
 atoms that include these constraints will be computed correctly.  If
 needed, the subtracted degrees-of-freedom can be altered using the
-<I>extra</I> option of the <A HREF = "compute_modify.html">compute_modify</A> command.
-</P>
-<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
+<em>extra</em> option of the <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
+<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global scalar (the temperature) and a global
+thermostatting.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar (the temperature) and a global
 vector of length 6 (KE tensor), which can be accessed by indices 1-6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The scalar value calculated by this compute is "intensive".  The
-vector values are "extensive".
-</P>
-<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
-vector values will be in energy <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_temp.html">compute temp</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
+vector values are &#8220;extensive&#8221;.</p>
+<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
+vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_temp.html"><em>compute temp</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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+
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diff --git a/doc/compute_temp_cs.html b/doc/compute_temp_cs.html
index f548d3c652..fa304fa97e 100644
--- a/doc/compute_temp_cs.html
+++ b/doc/compute_temp_cs.html
@@ -1,52 +1,167 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>compute temp/cs command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<P>compute ID group-ID temp/cs group1 group2 pre
-</P>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>temp/cs = style name of this compute command
-<LI>group1 = group-ID of either cores or shells
-<LI>group2 = group-ID of either shells or cores 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute oxygen_c-s all temp/cs O_core O_shell
-compute core_shells all temp/cs cores shells 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the temperature of a system based
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute temp/cs command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-temp-cs-command">
+<span id="index-0"></span><h1>compute temp/cs command<a class="headerlink" href="#compute-temp-cs-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<p>compute ID group-ID temp/cs group1 group2 pre</p>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>temp/cs = style name of this compute command</li>
+<li>group1 = group-ID of either cores or shells</li>
+<li>group2 = group-ID of either shells or cores</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute oxygen_c-s all temp/cs O_core O_shell
+compute core_shells all temp/cs cores shells
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the temperature of a system based
 on the center-of-mass velocity of atom pairs that are bonded to each
 other.  This compute is designed to be used with the adiabatic
-core/shell model of <A HREF = "#MitchellFinchham">(Mitchell and Finchham)</A>.  See
-<A HREF = "Section_howto.html#howto_25">Section_howto 25</A> of the manual for an
+core/shell model of <a class="reference internal" href="pair_cs.html#mitchellfinchham"><span>(Mitchell and Finchham)</span></a>.  See
+<a class="reference internal" href="Section_howto.html#howto-25"><span>Section_howto 25</span></a> of the manual for an
 overview of the model as implemented in LAMMPS.  Specifically, this
 compute enables correct temperature calculation and thermostatting of
 core/shell pairs where it is desirable for the internal degrees of
 freedom of the core/shell pairs to not be influenced by a thermostat.
 A compute of this style can be used by any command that computes a
-temperature via <A HREF = "fix_modify.html">fix_modify</A> e.g. <A HREF = "fix_temp_rescale.html">fix
-temp/rescale</A>, <A HREF = "fix_nh.html">fix npt</A>, etc.
-</P>
-<P>For this compute, core and shell particles are specified by two
+temperature via <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> e.g. <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, etc.</p>
+<p>For this compute, core and shell particles are specified by two
 respective group IDs, which can be defined using the
-<A HREF = "group.html">group</A> command.  The number of atoms in the two groups
+<a class="reference internal" href="group.html"><em>group</em></a> command.  The number of atoms in the two groups
 must be the same and there should be one bond defined between a pair
-of atoms in the two groups.  
-</P>
-<P>The temperature is calculated by the formula KE = dim/2 N k T, where
+of atoms in the two groups.</p>
+<p>The temperature is calculated by the formula KE = dim/2 N k T, where
 KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2),
 dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
 in the group, k = Boltzmann constant, and T = temperature.  Note that
@@ -55,66 +170,113 @@ the velocity of the center-of-mass (COM) of the core/shell pair the
 atom is part of.  Note that atoms that are not core or shell particles
 are also included in the temperature calculation (if they are in the
 specified group-ID); they contribute to the total kinetic energy in
-the usual way.
-</P>
-<P>A kinetic energy tensor, stored as a 6-element vector, is also
+the usual way.</p>
+<p>A kinetic energy tensor, stored as a 6-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor.  The formula for the components of the tensor is the same as
 the above formula, except that v^2 is replaced by vx*vy for the xy
 component, etc.  The 6 components of the vector are ordered xx, yy,
 zz, xy, xz, yz.  Again, the velocity of each core or shell atom is its
-COM velocity.
-</P>
-<P>The change this fix makes to core/shell atom velocities is essentially
-computing the temperature after a "bias" has been removed from the
-velocity of the atoms.  This "bias" is the velocity of the atom
+COM velocity.</p>
+<p>The change this fix makes to core/shell atom velocities is essentially
+computing the temperature after a &#8220;bias&#8221; has been removed from the
+velocity of the atoms.  This &#8220;bias&#8221; is the velocity of the atom
 relative to the COM velocity of the core/shell pair.  If this compute
 is used with a fix command that performs thermostatting then this bias
 will be subtracted from each atom, thermostatting of the remaining COM
 velocity will be performed, and the bias will be added back in.  This
 means the thermostating will effectively be performed on the
 core/shell pairs, instead of on the individual core and shell atoms.
-Thermostatting fixes that work in this way include <A HREF = "fix_nh.html">fix
-nvt</A>, <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>, <A HREF = "fix_temp_berendsen.html">fix
-temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix
-langevin</A>.
-</P>
-<P>The internal energy of core/shell pairs can be calculated by the
-<A HREF = "compute_temp_chunk.html">compute temp/chunk</A> command, if chunks are
-defined as core/shell pairs.  See <A HREF = "Section_howto.html#howto_25">Section_howto
-25</A> for more discussion on how to do this.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global scalar (the temperature) and a global
+Thermostatting fixes that work in this way include <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a>, and <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>.</p>
+<p>The internal energy of core/shell pairs can be calculated by the
+<a class="reference internal" href="compute_temp_chunk.html"><em>compute temp/chunk</em></a> command, if chunks are
+defined as core/shell pairs.  See <a class="reference internal" href="Section_howto.html#howto-25"><span>Section_howto 25</span></a> for more discussion on how to do this.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar (the temperature) and a global
 vector of length 6 (KE tensor), which can be accessed by indices 1-6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.
-</P>
-<P>The scalar value calculated by this compute is "intensive".  The
-vector values are "extensive".
-</P>
-<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
-vector values will be in energy <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>The number of core/shell pairs contributing to the temperature is
+vector values from a compute as input.</p>
+<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
+vector values are &#8220;extensive&#8221;.</p>
+<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
+vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>The number of core/shell pairs contributing to the temperature is
 assumed to be constant for the duration of the run.  No fixes should
-be used which generate new molecules or atoms during a simulation.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_temp.html">compute temp</A>, <A HREF = "compute_temp_chunk.html">compute
-temp/chunk</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+be used which generate new molecules or atoms during a simulation.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>, <a class="reference internal" href="compute_temp_chunk.html"><em>compute temp/chunk</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="mitchellfinchham"><strong>(Mitchell and Finchham)</strong> Mitchell, Finchham, J Phys Condensed Matter,
+5, 1031-1038 (1993).</p>
+</div>
+</div>
 
-<A NAME = "MitchellFinchham"></A>
 
-<P><B>(Mitchell and Finchham)</B> Mitchell, Finchham, J Phys Condensed Matter,
-5, 1031-1038 (1993).
-</P>
-</HTML>
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diff --git a/doc/compute_temp_deform.html b/doc/compute_temp_deform.html
index 1a2af61281..fce44f069a 100644
--- a/doc/compute_temp_deform.html
+++ b/doc/compute_temp_deform.html
@@ -1,139 +1,311 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
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-
-
-<HR>
-
-<H3>compute temp/deform command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID temp/deform 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>temp/deform = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute myTemp all temp/deform 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the temperature of a group of
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
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+      
+    <li>compute temp/deform command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-temp-deform-command">
+<span id="index-0"></span><h1>compute temp/deform command<a class="headerlink" href="#compute-temp-deform-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/deform
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>temp/deform = style name of this compute command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute myTemp all temp/deform
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the temperature of a group of
 atoms, after subtracting out a streaming velocity induced by the
 simulation box changing size and/or shape, for example in a
 non-equilibrium MD (NEMD) simulation.  The size/shape change is
-induced by use of the <A HREF = "fix_deform.html">fix deform</A> command.  A compute
-of this style is created by the <A HREF = "fix_nvt_sllod.html">fix nvt/sllod</A>
+induced by use of the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> command.  A compute
+of this style is created by the <a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a>
 command to compute the thermal temperature of atoms for thermostatting
 purposes.  A compute of this style can also be used by any command
-that computes a temperature, e.g. <A HREF = "thermo_modify.html">thermo_modify</A>,
-<A HREF = "fix_temp_rescale.html">fix temp/rescale</A>, <A HREF = "fix_nh.html">fix npt</A>, etc.
-</P>
-<P>The deformation fix changes the box size and/or shape over time, so
+that computes a temperature, e.g. <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>,
+<a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, etc.</p>
+<p>The deformation fix changes the box size and/or shape over time, so
 each atom in the simulation box can be thought of as having a
-"streaming" velocity.  For example, if the box is being sheared in x,
+&#8220;streaming&#8221; velocity.  For example, if the box is being sheared in x,
 relative to y, then atoms at the bottom of the box (low y) have a
 small x velocity, while atoms at the top of the box (hi y) have a
 large x velocity.  This position-dependent streaming velocity is
-subtracted from each atom's actual velocity to yield a thermal
-velocity which is used to compute the temperature.
-</P>
-<P>IMPORTANT NOTE: <A HREF = "fix_deform.html">Fix deform</A> has an option for
+subtracted from each atom&#8217;s actual velocity to yield a thermal
+velocity which is used to compute the temperature.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last"><a class="reference internal" href="fix_deform.html"><em>Fix deform</em></a> has an option for
 remapping either atom coordinates or velocities to the changing
 simulation box.  When using this compute in conjunction with a
 deforming box, fix deform should NOT remap atom positions, but rather
 should let atoms respond to the changing box by adjusting their own
-velocities (or let <A HREF = "fix_deform.html">fix deform</A> remap the atom
-velocities, see it's remap option).  If fix deform does remap atom
+velocities (or let <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> remap the atom
+velocities, see it&#8217;s remap option).  If fix deform does remap atom
 positions, then they appear to move with the box but their velocity is
 not changed, and thus they do NOT have the streaming velocity assumed
 by this compute.  LAMMPS will warn you if fix deform is defined and
-its remap setting is not consistent with this compute.
-</P>
-<P>After the streaming velocity has been subtracted from each atom, the
+its remap setting is not consistent with this compute.</p>
+</div>
+<p>After the streaming velocity has been subtracted from each atom, the
 temperature is calculated by the formula KE = dim/2 N k T, where KE =
 total kinetic energy of the group of atoms (sum of 1/2 m v^2), dim = 2
 or 3 = dimensionality of the simulation, N = number of atoms in the
 group, k = Boltzmann constant, and T = temperature.  Note that v in
-the kinetic energy formula is the atom's thermal velocity.
-</P>
-<P>A kinetic energy tensor, stored as a 6-element vector, is also
+the kinetic energy formula is the atom&#8217;s thermal velocity.</p>
+<p>A kinetic energy tensor, stored as a 6-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor.  The formula for the components of the tensor is the same as
 the above formula, except that v^2 is replaced by vx*vy for the xy
 component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.
-</P>
-<P>The number of atoms contributing to the temperature is assumed to be
-constant for the duration of the run; use the <I>dynamic</I> option of the
-<A HREF = "compute_modify.html">compute_modify</A> command if this is not the case.
-</P>
-<P>The removal of the box deformation velocity component by this fix is
-essentially computing the temperature after a "bias" has been removed
+zz, xy, xz, yz.</p>
+<p>The number of atoms contributing to the temperature is assumed to be
+constant for the duration of the run; use the <em>dynamic</em> option of the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command if this is not the case.</p>
+<p>The removal of the box deformation velocity component by this fix is
+essentially computing the temperature after a &#8220;bias&#8221; has been removed
 from the velocity of the atoms.  If this compute is used with a fix
 command that performs thermostatting then this bias will be subtracted
 from each atom, thermostatting of the remaining thermal velocity will
 be performed, and the bias will be added back in.  Thermostatting
-fixes that work in this way include <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix
-temp/rescale</A>, <A HREF = "fix_temp_berendsen.html">fix
-temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix
-langevin</A>.
-</P>
-<P>IMPORTANT NOTE: The temperature calculated by this compute is only
+fixes that work in this way include <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a>, and <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The temperature calculated by this compute is only
 accurate if the atoms are indeed moving with a stream velocity profile
 that matches the box deformation.  If not, then the compute will
 subtract off an incorrect stream velocity, yielding a bogus thermal
 temperature.  You should NOT assume that your atoms are streaming at
 the same rate the box is deforming.  Rather, you should monitor their
-velocity profile, e.g. via the <A HREF = "fix_ave_spatial.html">fix ave/spatial</A>
-command.  And you can compare the results of this compute to <A HREF = "compute_temp_profile.html">compute
-temp/profile</A>, which actually calculates the
+velocity profile, e.g. via the <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>
+command.  And you can compare the results of this compute to <a class="reference internal" href="compute_temp_profile.html"><em>compute temp/profile</em></a>, which actually calculates the
 stream profile before subtracting it.  If the two computes do not give
 roughly the same temperature, then your atoms are not streaming
-consistent with the box deformation.  See the <A HREF = "fix_deform.html">fix
-deform</A> command for more details on ways to get atoms
-to stream consistently with the box deformation.
-</P>
-<P>This compute subtracts out degrees-of-freedom due to fixes that
-constrain molecular motion, such as <A HREF = "fix_shake.html">fix shake</A> and
-<A HREF = "fix_rigid.html">fix rigid</A>.  This means the temperature of groups of
+consistent with the box deformation.  See the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> command for more details on ways to get atoms
+to stream consistently with the box deformation.</p>
+</div>
+<p>This compute subtracts out degrees-of-freedom due to fixes that
+constrain molecular motion, such as <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and
+<a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This means the temperature of groups of
 atoms that include these constraints will be computed correctly.  If
 needed, the subtracted degrees-of-freedom can be altered using the
-<I>extra</I> option of the <A HREF = "compute_modify.html">compute_modify</A> command.
-</P>
-<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
+<em>extra</em> option of the <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
+<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global scalar (the temperature) and a global
+thermostatting.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar (the temperature) and a global
 vector of length 6 (KE tensor), which can be accessed by indices 1-6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The scalar value calculated by this compute is "intensive".  The
-vector values are "extensive".
-</P>
-<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
-vector values will be in energy <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_temp_ramp.html">compute temp/ramp</A>, <A HREF = "compute_temp_profile.html">compute
-temp/profile</A>, <A HREF = "fix_deform.html">fix deform</A>,
-<A HREF = "fix_nvt_sllod.html">fix nvt/sllod</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
+vector values are &#8220;extensive&#8221;.</p>
+<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
+vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_temp_ramp.html"><em>compute temp/ramp</em></a>, <a class="reference internal" href="compute_temp_profile.html"><em>compute temp/profile</em></a>, <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a>,
+<a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
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+          <footer>
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diff --git a/doc/compute_temp_deform_eff.html b/doc/compute_temp_deform_eff.html
index 6331c8e915..91745062d6 100644
--- a/doc/compute_temp_deform_eff.html
+++ b/doc/compute_temp_deform_eff.html
@@ -1,78 +1,250 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute temp/deform/eff command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID temp/deform/eff 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>temp/deform/eff = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute myTemp all temp/deform/eff 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the temperature of a group of
-nuclei and electrons in the <A HREF = "pair_eff.html">electron force field</A>
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute temp/deform/eff command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-temp-deform-eff-command">
+<span id="index-0"></span><h1>compute temp/deform/eff command<a class="headerlink" href="#compute-temp-deform-eff-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/deform/eff
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>temp/deform/eff = style name of this compute command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute myTemp all temp/deform/eff
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the temperature of a group of
+nuclei and electrons in the <a class="reference internal" href="pair_eff.html"><em>electron force field</em></a>
 model, after subtracting out a streaming velocity induced by the
 simulation box changing size and/or shape, for example in a
 non-equilibrium MD (NEMD) simulation.  The size/shape change is
-induced by use of the <A HREF = "fix_deform_eff.html">fix deform/eff</A> command.  A
-compute of this style is created by the <A HREF = "fix_nvt_sllod_eff.html">fix
-nvt/sllod/eff</A> command to compute the thermal
+induced by use of the <code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">deform/eff</span></code> command.  A
+compute of this style is created by the <a class="reference internal" href="fix_nvt_sllod_eff.html"><em>fix nvt/sllod/eff</em></a> command to compute the thermal
 temperature of atoms for thermostatting purposes.  A compute of this
 style can also be used by any command that computes a temperature,
-e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_nh.html">fix npt/eff</A>,
-etc.
-</P>
-<P>The calculation performed by this compute is exactly like that
-described by the <A HREF = "compute_temp_deform.html">compute temp/deform</A>
+e.g. <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt/eff</em></a>,
+etc.</p>
+<p>The calculation performed by this compute is exactly like that
+described by the <a class="reference internal" href="compute_temp_deform.html"><em>compute temp/deform</em></a>
 command, except that the formula for the temperature includes the
-radial electron velocity contributions, as discussed by the <A HREF = "compute_temp_eff.html">compute
-temp/eff</A> command.  Note that only the
+radial electron velocity contributions, as discussed by the <a class="reference internal" href="compute_temp_eff.html"><em>compute temp/eff</em></a> command.  Note that only the
 translational degrees of freedom for each nuclei or electron are
 affected by the streaming velocity adjustment.  The radial velocity
-component of the electrons is not affected.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global scalar (the temperature) and a global
+component of the electrons is not affected.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar (the temperature) and a global
 vector of length 6 (KE tensor), which can be accessed by indices 1-6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The scalar value calculated by this compute is "intensive".  The
-vector values are "extensive".
-</P>
-<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
-vector values will be in energy <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This compute is part of the USER-EFF package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_temp_ramp.html">compute temp/ramp</A>, <A HREF = "fix_deform_eff.html">fix
-deform/eff</A>, <A HREF = "fix_nvt_sllod_eff.html">fix
-nvt/sllod/eff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
+vector values are &#8220;extensive&#8221;.</p>
+<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
+vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This compute is part of the USER-EFF package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_temp_ramp.html"><em>compute temp/ramp</em></a>, <code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">deform/eff</span></code>, <a class="reference internal" href="fix_nvt_sllod_eff.html"><em>fix nvt/sllod/eff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
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diff --git a/doc/compute_temp_drude.html b/doc/compute_temp_drude.html
index 96d3aac384..ddc47ddcd6 100644
--- a/doc/compute_temp_drude.html
+++ b/doc/compute_temp_drude.html
@@ -1,87 +1,259 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>compute temp/drude command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID temp/drude 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>temp/drude = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute TDRUDE all temp/drude 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the temperatures of core-Drude
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute temp/drude command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-temp-drude-command">
+<span id="index-0"></span><h1>compute temp/drude command<a class="headerlink" href="#compute-temp-drude-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/drude
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>temp/drude = style name of this compute command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute TDRUDE all temp/drude
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the temperatures of core-Drude
 pairs.  This compute is designed to be used with the thermalized Drude
 oscillator model.  This compute is designed to be used with the
-<A HREF = "tutorial_drude.html">thermalized Drude oscillator model</A>.  Polarizable
-models in LAMMPS are described in <A HREF = "Section_howto.html#howto_25">this
-Section</A>.
-</P>
-<P>Drude oscillators consist of a core particle and a Drude particle
+<a class="reference internal" href="tutorial_drude.html"><em>thermalized Drude oscillator model</em></a>.  Polarizable
+models in LAMMPS are described in <a class="reference internal" href="Section_howto.html#howto-25"><span>this Section</span></a>.</p>
+<p>Drude oscillators consist of a core particle and a Drude particle
 connected by a harmonic bond, and the relative motion of these Drude
 oscillators is usually maintained cold by a specific thermostat that
 acts on the relative motion of the core-Drude particle
 pairs. Therefore, because LAMMPS considers Drude particles as normal
-atoms in its default temperature compute (<A HREF = "compute_temp.html">compute
-temp</A> command), the reduced temperature of the
-core-Drude particle pairs is not calculated correctly.
-</P>
-<P>By contrast, this compute calculates the temperature of the cores
+atoms in its default temperature compute (<a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> command), the reduced temperature of the
+core-Drude particle pairs is not calculated correctly.</p>
+<p>By contrast, this compute calculates the temperature of the cores
 using center-of-mass velocities of the core-Drude pairs, and the
 reduced temperature of the Drude particles using the relative
 velocities of the Drude particles with respect to their cores.
 Non-polarizable atoms are considered as cores.  Their velocities
-contribute to the temperature of the cores.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global scalar (the temperature) and a global
+contribute to the temperature of the cores.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar (the temperature) and a global
 vector of length 6, which can be accessed by indices 1-6, whose components
-are
-</P>
-<OL><LI>temperature of the centers of mass (temperature units)
-<LI>temperature of the dipoles (temperature units)
-<LI>number of degrees of freedom of the centers of mass
-<LI>number of degrees of freedom of the dipoles
-<LI>kinetic energy of the centers of mass (energy units)
-<LI>kinetic energy of the dipoles (energy units) 
-</OL>
-<P>These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>Both the scalar value and the first two values of the vector
-calculated by this compute are "intensive".  The other 4 vector values
-are "extensive".
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>The number of degrees of freedom contributing to the temperature is
-assumed to be constant for the duration of the run unless the 
-<I>fix_modify</I> command sets the option <I>dynamic yes</I>.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_drude.html">fix drude</A>, <A HREF = "fix_langevin_drude.html">fix
-langevin_drude</A>, <A HREF = "fix_drude_transform.html">fix
-drude/transform</A>, <A HREF = "pair_thole.html">pair_style
-thole</A>, <A HREF = "compute_temp.html">compute temp</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+are</p>
+<ol class="arabic simple">
+<li>temperature of the centers of mass (temperature units)</li>
+<li>temperature of the dipoles (temperature units)</li>
+<li>number of degrees of freedom of the centers of mass</li>
+<li>number of degrees of freedom of the dipoles</li>
+<li>kinetic energy of the centers of mass (energy units)</li>
+<li>kinetic energy of the dipoles (energy units)</li>
+</ol>
+<p>These values can be used by any command that uses global scalar or
+vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>Both the scalar value and the first two values of the vector
+calculated by this compute are &#8220;intensive&#8221;.  The other 4 vector values
+are &#8220;extensive&#8221;.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>The number of degrees of freedom contributing to the temperature is
+assumed to be constant for the duration of the run unless the
+<em>fix_modify</em> command sets the option <em>dynamic yes</em>.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_drude.html"><em>fix drude</em></a>, <a class="reference internal" href="fix_langevin_drude.html"><em>fix langevin_drude</em></a>, <a class="reference internal" href="fix_drude_transform.html"><em>fix drude/transform</em></a>, <a class="reference internal" href="pair_thole.html"><em>pair_style thole</em></a>, <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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+
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\ No newline at end of file
diff --git a/doc/compute_temp_eff.html b/doc/compute_temp_eff.html
index 3cc20e9db7..35fac9f0bb 100644
--- a/doc/compute_temp_eff.html
+++ b/doc/compute_temp_eff.html
@@ -1,100 +1,275 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>compute temp/eff command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID temp/eff 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>temp/eff = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all temp/eff
-compute myTemp mobile temp/eff 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the temperature of a group of
-nuclei and electrons in the <A HREF = "pair_eff.html">electron force field</A>
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute temp/eff command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-temp-eff-command">
+<span id="index-0"></span><h1>compute temp/eff command<a class="headerlink" href="#compute-temp-eff-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/eff
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>temp/eff = style name of this compute command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all temp/eff
+compute myTemp mobile temp/eff
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the temperature of a group of
+nuclei and electrons in the <a class="reference internal" href="pair_eff.html"><em>electron force field</em></a>
 model.  A compute of this style can be used by commands that compute a
-temperature, e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_npt_eff.html">fix
-npt/eff</A>, etc.
-</P>
-<P>The temperature is calculated by the formula KE = dim/2 N k T, where
+temperature, e.g. <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>, <code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">npt/eff</span></code>, etc.</p>
+<p>The temperature is calculated by the formula KE = dim/2 N k T, where
 KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2 for
 nuclei and sum of 1/2 (m v^2 + 3/4 m s^2) for electrons, where s
 includes the radial electron velocity contributions), dim = 2 or 3 =
 dimensionality of the simulation, N = number of atoms (only total
-number of nuclei in the eFF (see the <A HREF = "pair_style.html">pair_eff</A>
+number of nuclei in the eFF (see the <a class="reference internal" href="pair_style.html"><em>pair_eff</em></a>
 command) in the group, k = Boltzmann constant, and T = temperature.
 This expression is summed over all nuclear and electronic degrees of
 freedom, essentially by setting the kinetic contribution to the heat
 capacity to 3/2k (where only nuclei contribute). This subtlety is
 valid for temperatures well below the Fermi temperature, which for
 densities two to five times the density of liquid H2 ranges from
-86,000 to 170,000 K.
-</P>
-<P>IMPORTANT NOTE: For eFF models, in order to override the default
+86,000 to 170,000 K.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">For eFF models, in order to override the default
 temperature reported by LAMMPS in the thermodynamic quantities
-reported via the <A HREF = "thermo.html">thermo</A> command, the user should apply a
-<A HREF = "thermo_modify.html">thermo_modify</A> command, as shown in the following
-example:
-</P>
-<PRE>compute         effTemp all temp/eff
-thermo_style    custom step etotal pe ke temp press 
-thermo_modify   temp effTemp 
-</PRE>
-<P>A 6-component kinetic energy tensor is also calculated by this compute
+reported via the <a class="reference internal" href="thermo.html"><em>thermo</em></a> command, the user should apply a
+<a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a> command, as shown in the following
+example:</p>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>compute         effTemp all temp/eff
+thermo_style    custom step etotal pe ke temp press
+thermo_modify   temp effTemp
+</pre></div>
+</div>
+<p>A 6-component kinetic energy tensor is also calculated by this compute
 for use in the computation of a pressure tensor.  The formula for the
 components of the tensor is the same as the above formula, except that
 v^2 is replaced by vx * vy for the xy component, etc.  For the eFF,
-again, the radial electronic velocities are also considered.
-</P>
-<P>The number of atoms contributing to the temperature is assumed to be
-constant for the duration of the run; use the <I>dynamic</I> option of the
-<A HREF = "compute_modify.html">compute_modify</A> command if this is not the case.
-</P>
-<P>This compute subtracts out degrees-of-freedom due to fixes that
-constrain molecular motion, such as <A HREF = "fix_shake.html">fix shake</A> and
-<A HREF = "fix_rigid.html">fix rigid</A>.  This means the temperature of groups of
+again, the radial electronic velocities are also considered.</p>
+<p>The number of atoms contributing to the temperature is assumed to be
+constant for the duration of the run; use the <em>dynamic</em> option of the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command if this is not the case.</p>
+<p>This compute subtracts out degrees-of-freedom due to fixes that
+constrain molecular motion, such as <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and
+<a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This means the temperature of groups of
 atoms that include these constraints will be computed correctly.  If
 needed, the subtracted degrees-of-freedom can be altered using the
-<I>extra</I> option of the <A HREF = "compute_modify.html">compute_modify</A> command.
-</P>
-<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
+<em>extra</em> option of the <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
+<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>The scalar value calculated by this compute is "intensive", meaning it
+thermostatting.</p>
+<p><strong>Output info:</strong></p>
+<p>The scalar value calculated by this compute is &#8220;intensive&#8221;, meaning it
 is independent of the number of atoms in the simulation.  The vector
-values are "extensive", meaning they scale with the number of atoms in
-the simulation.
-</P>
-<P><B>Restrictions:</B> 
-</P>
-<P>This compute is part of the USER-EFF package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_temp_partial.html">compute temp/partial</A>, <A HREF = "compute_temp_region.html">compute
-temp/region</A>, <A HREF = "compute_pressure.html">compute
-pressure</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+values are &#8220;extensive&#8221;, meaning they scale with the number of atoms in
+the simulation.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This compute is part of the USER-EFF package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_temp_partial.html"><em>compute temp/partial</em></a>, <a class="reference internal" href="compute_temp_region.html"><em>compute temp/region</em></a>, <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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diff --git a/doc/compute_temp_partial.html b/doc/compute_temp_partial.html
index 5385c5bfae..937bf8f469 100644
--- a/doc/compute_temp_partial.html
+++ b/doc/compute_temp_partial.html
@@ -1,125 +1,287 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>compute temp/partial command 
-</H3>
-<H3>compute temp/partial/cuda command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID temp/partial xflag yflag zflag 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>temp/partial = style name of this compute command
-<LI>xflag,yflag,zflag = 0/1 for whether to exclude/include this dimension 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute newT flow temp/partial 1 1 0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the temperature of a group of
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute temp/partial command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-temp-partial-command">
+<span id="index-0"></span><h1>compute temp/partial command<a class="headerlink" href="#compute-temp-partial-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="compute-temp-partial-cuda-command">
+<h1>compute temp/partial/cuda command<a class="headerlink" href="#compute-temp-partial-cuda-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/partial xflag yflag zflag
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>temp/partial = style name of this compute command</li>
+<li>xflag,yflag,zflag = 0/1 for whether to exclude/include this dimension</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute newT flow temp/partial 1 1 0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the temperature of a group of
 atoms, after excluding one or more velocity components.  A compute of
 this style can be used by any command that computes a temperature,
-e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_temp_rescale.html">fix
-temp/rescale</A>, <A HREF = "fix_nh.html">fix npt</A>, etc.
-</P>
-<P>The temperature is calculated by the formula KE = dim/2 N k T, where
+e.g. <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, etc.</p>
+<p>The temperature is calculated by the formula KE = dim/2 N k T, where
 KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2),
 dim = dimensionality of the simulation, N = number of atoms in the
 group, k = Boltzmann constant, and T = temperature.  The calculation
 of KE excludes the x, y, or z dimensions if xflag, yflag, or zflag =
 0.  The dim parameter is adjusted to give the correct number of
-degrees of freedom.
-</P>
-<P>A kinetic energy tensor, stored as a 6-element vector, is also
+degrees of freedom.</p>
+<p>A kinetic energy tensor, stored as a 6-element vector, is also
 calculated by this compute for use in the calculation of a pressure
 tensor.  The formula for the components of the tensor is the same as
 the above formula, except that v^2 is replaced by vx*vy for the xy
 component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.
-</P>
-<P>The number of atoms contributing to the temperature is assumed to be
-constant for the duration of the run; use the <I>dynamic</I> option of the
-<A HREF = "compute_modify.html">compute_modify</A> command if this is not the case.
-</P>
-<P>The removal of velocity components by this fix is essentially
-computing the temperature after a "bias" has been removed from the
+zz, xy, xz, yz.</p>
+<p>The number of atoms contributing to the temperature is assumed to be
+constant for the duration of the run; use the <em>dynamic</em> option of the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command if this is not the case.</p>
+<p>The removal of velocity components by this fix is essentially
+computing the temperature after a &#8220;bias&#8221; has been removed from the
 velocity of the atoms.  If this compute is used with a fix command
 that performs thermostatting then this bias will be subtracted from
 each atom, thermostatting of the remaining thermal velocity will be
 performed, and the bias will be added back in.  Thermostatting fixes
-that work in this way include <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix
-temp/rescale</A>, <A HREF = "fix_temp_berendsen.html">fix
-temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix
-langevin</A>.
-</P>
-<P>This compute subtracts out degrees-of-freedom due to fixes that
-constrain molecular motion, such as <A HREF = "fix_shake.html">fix shake</A> and
-<A HREF = "fix_rigid.html">fix rigid</A>.  This means the temperature of groups of
+that work in this way include <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a>, and <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>.</p>
+<p>This compute subtracts out degrees-of-freedom due to fixes that
+constrain molecular motion, such as <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and
+<a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This means the temperature of groups of
 atoms that include these constraints will be computed correctly.  If
 needed, the subtracted degrees-of-freedom can be altered using the
-<I>extra</I> option of the <A HREF = "compute_modify.html">compute_modify</A> command.
-</P>
-<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
+<em>extra</em> option of the <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
+<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I> suffix are functionally the same as the
+thermostatting.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em> suffix are functionally the same as the
 corresponding style without the suffix.  They have been optimized to
 run faster, depending on your available hardware, as discussed in
-<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.  The
+<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.  The
 accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA package.  They are
-only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global scalar (the temperature) and a global
+results, except for round-off and precision issues.</p>
+<p>These accelerated styles are part of the USER-CUDA package.  They are
+only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar (the temperature) and a global
 vector of length 6 (KE tensor), which can be accessed by indices 1-6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The scalar value calculated by this compute is "intensive".  The
-vector values are "extensive".
-</P>
-<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
-vector values will be in energy <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_temp.html">compute temp</A>, <A HREF = "compute_temp_region.html">compute
-temp/region</A>, <A HREF = "compute_pressure.html">compute
-pressure</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
+vector values are &#8220;extensive&#8221;.</p>
+<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
+vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>, <a class="reference internal" href="compute_temp_region.html"><em>compute temp/region</em></a>, <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+
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diff --git a/doc/compute_temp_profile.html b/doc/compute_temp_profile.html
index 1312ae63e6..e8ad060ae4 100644
--- a/doc/compute_temp_profile.html
+++ b/doc/compute_temp_profile.html
@@ -1,150 +1,254 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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-
-
-<HR>
-
-<H3>compute temp/profile command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID temp/profile xflag yflag zflag binstyle args 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
-
-<LI>temp/profile = style name of this compute command 
-
-<LI>xflag,yflag,zflag = 0/1 for whether to exclude/include this dimension 
-
-<LI>binstyle = <I>x</I> or <I>y</I> or <I>z</I> or <I>xy</I> or <I>yz</I> or <I>xz</I> or <I>xyz</I> 
-
-<PRE>  <I>x</I> arg = Nx
-  <I>y</I> arg = Ny
-  <I>z</I> arg = Nz
-  <I>xy</I> args = Nx Ny
-  <I>yz</I> args = Ny Nz
-  <I>xz</I> args = Nx Nz
-  <I>xyz</I> args = Nx Ny Nz
-    Nx,Ny,Nz = number of velocity bins in x,y,z dimensions 
-</PRE>
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>out</I> 
-
-<PRE>  <I>out</I> value = <I>tensor</I> or <I>bin</I> 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute myTemp flow temp/profile 1 1 1 x 10
+      
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+    <li>compute temp/profile command</li>
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+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-temp-profile-command">
+<span id="index-0"></span><h1>compute temp/profile command<a class="headerlink" href="#compute-temp-profile-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/profile xflag yflag zflag binstyle args
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>temp/profile = style name of this compute command</li>
+<li>xflag,yflag,zflag = 0/1 for whether to exclude/include this dimension</li>
+<li>binstyle = <em>x</em> or <em>y</em> or <em>z</em> or <em>xy</em> or <em>yz</em> or <em>xz</em> or <em>xyz</em></li>
+</ul>
+<pre class="literal-block">
+<em>x</em> arg = Nx
+  <em>y</em> arg = Ny
+  <em>z</em> arg = Nz
+  <em>xy</em> args = Nx Ny
+  <em>yz</em> args = Ny Nz
+  <em>xz</em> args = Nx Nz
+  <em>xyz</em> args = Nx Ny Nz
+    Nx,Ny,Nz = number of velocity bins in x,y,z dimensions
+</pre>
+<ul class="simple">
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>out</em></li>
+</ul>
+<pre class="literal-block">
+<em>out</em> value = <em>tensor</em> or <em>bin</em>
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute myTemp flow temp/profile 1 1 1 x 10
 compute myTemp flow temp/profile 1 1 1 x 10 out bin
-compute myTemp flow temp/profile 0 1 1 xyz 20 20 20 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the temperature of a group of
+compute myTemp flow temp/profile 0 1 1 xyz 20 20 20
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the temperature of a group of
 atoms, after subtracting out a spatially-averaged center-of-mass
 velocity field, before computing the kinetic energy.  This can be
 useful for thermostatting a collection of atoms undergoing a complex
 flow, e.g. via a profile-unbiased thermostat (PUT) as described in
-<A HREF = "#Evans">(Evans)</A>.  A compute of this style can be used by any command
-that computes a temperature, e.g. <A HREF = "thermo_modify.html">thermo_modify</A>,
-<A HREF = "fix_temp_rescale.html">fix temp/rescale</A>, <A HREF = "fix_nh.html">fix npt</A>, etc.
-</P>
-<P>The <I>xflag</I>, <I>yflag</I>, <I>zflag</I> settings determine which components of
-average velocity are subtracted out.
-</P>
-<P>The <I>binstyle</I> setting and its <I>Nx</I>, <I>Ny</I>, <I>Nz</I> arguments determine
-how bins are setup to perform spatial averaging.  "Bins" can be 1d
-slabs, 2d pencils, or 3d bricks depending on which <I>binstyle</I> is used.
-The simulation box is partitioned conceptually into <I>Nx</I> by <I>Ny</I> by
-<I>Nz</I> bins.  Depending on the <I>binstyle</I>, you may only specify one or
+<a class="reference internal" href="fix_nvt_sllod.html#evans"><span>(Evans)</span></a>.  A compute of this style can be used by any command
+that computes a temperature, e.g. <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>,
+<a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, etc.</p>
+<p>The <em>xflag</em>, <em>yflag</em>, <em>zflag</em> settings determine which components of
+average velocity are subtracted out.</p>
+<p>The <em>binstyle</em> setting and its <em>Nx</em>, <em>Ny</em>, <em>Nz</em> arguments determine
+how bins are setup to perform spatial averaging.  &#8220;Bins&#8221; can be 1d
+slabs, 2d pencils, or 3d bricks depending on which <em>binstyle</em> is used.
+The simulation box is partitioned conceptually into <em>Nx</em> by <em>Ny</em> by
+<em>Nz</em> bins.  Depending on the <em>binstyle</em>, you may only specify one or
 two of these values; the others are effectively set to 1 (no binning
 in that dimension).  For non-orthogonal (triclinic) simulation boxes,
-the bins are "tilted" slabs or pencils or bricks that are parallel to
-the tilted faces of the box.  See the <A HREF = "region.html">region prism</A>
-command for a discussion of the geometry of tilted boxes in LAMMPS.
-</P>
-<P>When a temperature is computed, the center-of-mass velocity for the
+the bins are &#8220;tilted&#8221; slabs or pencils or bricks that are parallel to
+the tilted faces of the box.  See the <a class="reference internal" href="region.html"><em>region prism</em></a>
+command for a discussion of the geometry of tilted boxes in LAMMPS.</p>
+<p>When a temperature is computed, the center-of-mass velocity for the
 set of atoms that are both in the compute group and in the same
 spatial bin is calculated.  This bias velocity is then subtracted from
 the velocities of individual atoms in the bin to yield a thermal
 velocity for each atom.  Note that if there is only one atom in the
-bin, its thermal velocity will thus be 0.0.
-</P>
-<P>After the spatially-averaged velocity field has been subtracted from
+bin, its thermal velocity will thus be 0.0.</p>
+<p>After the spatially-averaged velocity field has been subtracted from
 each atom, the temperature is calculated by the formula KE = (dim/2 N
 - dim*Nx*Ny*Nz) k T, where KE = total kinetic energy of the group of
 atoms (sum of 1/2 m v^2), dim = 2 or 3 = dimensionality of the
 simulation, N = number of atoms in the group, k = Boltzmann constant,
 and T = temperature.  The dim*Nx*Ny*Nz term are degrees of freedom
 subtracted to adjust for the removal of the center-of-mass velocity in
-each of Nx*Ny*Nz bins, as discussed in the <A HREF = "#Evans">(Evans)</A> paper.
-</P>
-<P>If the <I>out</I> keyword is used with a <I>tensor</I> value, which is the
+each of Nx*Ny*Nz bins, as discussed in the <a class="reference internal" href="fix_nvt_sllod.html#evans"><span>(Evans)</span></a> paper.</p>
+<p>If the <em>out</em> keyword is used with a <em>tensor</em> value, which is the
 default, a kinetic energy tensor, stored as a 6-element vector, is
 also calculated by this compute for use in the computation of a
 pressure tensor.  The formula for the components of the tensor is the
 same as the above formula, except that v^2 is replaced by vx*vy for
 the xy component, etc.  The 6 components of the vector are ordered xx,
-yy, zz, xy, xz, yz.
-</P>
-<P>If the <I>out</I> keyword is used with a <I>bin</I> value, the count of atoms
+yy, zz, xy, xz, yz.</p>
+<p>If the <em>out</em> keyword is used with a <em>bin</em> value, the count of atoms
 and computed temperature for each bin are stored for output, as an
 array of values, as described below.  The temperature of each bin is
 calculated as described above, where the bias velocity is subtracted
 and only the remaining thermal velocity of atoms in the bin
 contributes to the temperature.  See the note below for how the
 temperature is normalized by the degrees-of-freedom of atoms in the
-bin.
-</P>
-<P>The number of atoms contributing to the temperature is assumed to be
-constant for the duration of the run; use the <I>dynamic</I> option of the
-<A HREF = "compute_modify.html">compute_modify</A> command if this is not the case.
-</P>
-<P>The removal of the spatially-averaged velocity field by this fix is
-essentially computing the temperature after a "bias" has been removed
+bin.</p>
+<p>The number of atoms contributing to the temperature is assumed to be
+constant for the duration of the run; use the <em>dynamic</em> option of the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command if this is not the case.</p>
+<p>The removal of the spatially-averaged velocity field by this fix is
+essentially computing the temperature after a &#8220;bias&#8221; has been removed
 from the velocity of the atoms.  If this compute is used with a fix
 command that performs thermostatting then this bias will be subtracted
 from each atom, thermostatting of the remaining thermal velocity will
 be performed, and the bias will be added back in.  Thermostatting
-fixes that work in this way include <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix
-temp/rescale</A>, <A HREF = "fix_temp_berendsen.html">fix
-temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix
-langevin</A>.
-</P>
-<P>This compute subtracts out degrees-of-freedom due to fixes that
-constrain molecular motion, such as <A HREF = "fix_shake.html">fix shake</A> and
-<A HREF = "fix_rigid.html">fix rigid</A>.  This means the temperature of groups of
+fixes that work in this way include <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a>, and <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>.</p>
+<p>This compute subtracts out degrees-of-freedom due to fixes that
+constrain molecular motion, such as <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and
+<a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This means the temperature of groups of
 atoms that include these constraints will be computed correctly.  If
 needed, the subtracted degrees-of-freedom can be altered using the
-<I>extra</I> option of the <A HREF = "compute_modify.html">compute_modify</A> command.
-</P>
-<P>IMPORTANT NOTE: When using the <I>out</I> keyword with a value of <I>bin</I>,
+<em>extra</em> option of the <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">When using the <em>out</em> keyword with a value of <em>bin</em>,
 the calculated temperature for each bin does not include the
 degrees-of-freedom adjustment described in the preceeding paragraph,
 for fixes that constrain molecular motion.  It does include the
-adjustment due to the <I>extra</I> option, which is applied to each bin.
-</P>
-<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
+adjustment due to the <em>extra</em> option, which is applied to each bin.</p>
+</div>
+<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
 a discussion of different ways to compute temperature and perform
 thermostatting.  Using this compute in conjunction with a
 thermostatting fix, as explained there, will effectively implement a
-profile-unbiased thermostat (PUT), as described in <A HREF = "#Evans">(Evans)</A>.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global scalar (the temperature).  Depending
-on the setting of the <I>out</I> keyword, it also calculates a global
-vector or array.  For <I>out</I> = <I>tensor</I>, it calculates a vector of
-length 6 (KE tensor), which can be accessed by indices 1-6.  For <I>out</I>
-= <I>bin</I> it calculates a global array which has 2 columns and N rows,
+profile-unbiased thermostat (PUT), as described in <a class="reference internal" href="fix_nvt_sllod.html#evans"><span>(Evans)</span></a>.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar (the temperature).  Depending
+on the setting of the <em>out</em> keyword, it also calculates a global
+vector or array.  For <em>out</em> = <em>tensor</em>, it calculates a vector of
+length 6 (KE tensor), which can be accessed by indices 1-6.  For <em>out</em>
+= <em>bin</em> it calculates a global array which has 2 columns and N rows,
 where N is the number of bins.  The first column contains the number
 of atoms in that bin.  The second contains the temperature of that
 bin, calculated as described above.  The ordering of rows in the array
@@ -152,44 +256,97 @@ is as follows.  Bins in x vary fastest, then y, then z.  Thus for a
 10x10x10 3d array of bins, there will be 1000 rows.  The bin with
 indices ix,iy,iz = 2,3,4 would map to row M = (iz-1)*10*10 + (iy-1)*10
 + ix = 322, where the rows are numbered from 1 to 1000 and the bin
-indices are numbered from 1 to 10 in each dimension.
-</P>
-<P>These values can be used by any command that uses global scalar or
-vector or array values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The scalar value calculated by this compute is "intensive".  The
-vector values are "extensive".  The array values are "intensive".
-</P>
-<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
-vector values will be in energy <A HREF = "units.html">units</A>.  The first column
+indices are numbered from 1 to 10 in each dimension.</p>
+<p>These values can be used by any command that uses global scalar or
+vector or array values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
+vector values are &#8220;extensive&#8221;.  The array values are &#8220;intensive&#8221;.</p>
+<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
+vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.  The first column
 of array values are counts; the values in the second column will be in
-temperature <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>You should not use too large a velocity-binning grid, especially in
+temperature <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>You should not use too large a velocity-binning grid, especially in
 3d.  In the current implementation, the binned velocity averages are
 summed across all processors, so this will be inefficient if the grid
 is too large, and the operation is performed every timestep, as it
-will be for most thermostats.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_temp.html">compute temp</A>, <A HREF = "compute_temp_ramp.html">compute
-temp/ramp</A>, <A HREF = "compute_temp_deform.html">compute
-temp/deform</A>, <A HREF = "compute_pressure.html">compute
-pressure</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option default is out = tensor.
-</P>
-<HR>
+will be for most thermostats.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>, <a class="reference internal" href="compute_temp_ramp.html"><em>compute temp/ramp</em></a>, <a class="reference internal" href="compute_temp_deform.html"><em>compute temp/deform</em></a>, <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option default is out = tensor.</p>
+<hr class="docutils" />
+<p id="evans"><strong>(Evans)</strong> Evans and Morriss, Phys Rev Lett, 56, 2172-2175 (1986).</p>
+</div>
+</div>
 
-<A NAME = "Evans"></A>
 
-<P><B>(Evans)</B> Evans and Morriss, Phys Rev Lett, 56, 2172-2175 (1986).
-</P>
-</HTML>
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diff --git a/doc/compute_temp_ramp.html b/doc/compute_temp_ramp.html
index 686ad9cd61..fbca8be99a 100644
--- a/doc/compute_temp_ramp.html
+++ b/doc/compute_temp_ramp.html
@@ -1,122 +1,290 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute temp/ramp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID temp/ramp vdim vlo vhi dim clo chi keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>temp/ramp = style name of this compute command
-<LI>vdim = <I>vx</I> or <I>vy</I> or <I>vz</I>
-<LI>vlo,vhi = subtract velocities between vlo and vhi (velocity units)
-<LI>dim = <I>x</I> or <I>y</I> or <I>z</I>
-<LI>clo,chi = lower and upper bound of domain to subtract from (distance units)
-<LI>zero or more keyword/value pairs may be appended
-<LI>keyword = <I>units</I> 
-</UL>
-<PRE>  <I>units</I> value = <I>lattice</I> or <I>box</I> 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 2nd middle temp/ramp vx 0 8 y 2 12 units lattice 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the temperature of a group of
+      
+      <div class="wy-nav-content">
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+      
+    <li>compute temp/ramp command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-temp-ramp-command">
+<span id="index-0"></span><h1>compute temp/ramp command<a class="headerlink" href="#compute-temp-ramp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/ramp vdim vlo vhi dim clo chi keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>temp/ramp = style name of this compute command</li>
+<li>vdim = <em>vx</em> or <em>vy</em> or <em>vz</em></li>
+<li>vlo,vhi = subtract velocities between vlo and vhi (velocity units)</li>
+<li>dim = <em>x</em> or <em>y</em> or <em>z</em></li>
+<li>clo,chi = lower and upper bound of domain to subtract from (distance units)</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>units</em></li>
+</ul>
+<pre class="literal-block">
+<em>units</em> value = <em>lattice</em> or <em>box</em>
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 2nd middle temp/ramp vx 0 8 y 2 12 units lattice
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the temperature of a group of
 atoms, after subtracting out an ramped velocity profile before
 computing the kinetic energy.  A compute of this style can be used by
 any command that computes a temperature,
-e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_temp_rescale.html">fix
-temp/rescale</A>, <A HREF = "fix_nh.html">fix npt</A>, etc.
-</P>
-<P>The meaning of the arguments for this command which define the
-velocity ramp are the same as for the <A HREF = "velocity.html">velocity ramp</A>
-command which was presumably used to impose the velocity.
-</P>
-<P>After the ramp velocity has been subtracted from the specified
+e.g. <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, etc.</p>
+<p>The meaning of the arguments for this command which define the
+velocity ramp are the same as for the <a class="reference internal" href="velocity.html"><em>velocity ramp</em></a>
+command which was presumably used to impose the velocity.</p>
+<p>After the ramp velocity has been subtracted from the specified
 dimension for each atom, the temperature is calculated by the formula
 KE = dim/2 N k T, where KE = total kinetic energy of the group of
 atoms (sum of 1/2 m v^2), dim = 2 or 3 = dimensionality of the
 simulation, N = number of atoms in the group, k = Boltzmann constant,
-and T = temperature.
-</P>
-<P>The <I>units</I> keyword determines the meaning of the distance units used
-for coordinates (c1,c2) and velocities (vlo,vhi).  A <I>box</I> value
-selects standard distance units as defined by the <A HREF = "units.html">units</A>
-command, e.g. Angstroms for units = real or metal.  A <I>lattice</I> value
+and T = temperature.</p>
+<p>The <em>units</em> keyword determines the meaning of the distance units used
+for coordinates (c1,c2) and velocities (vlo,vhi).  A <em>box</em> value
+selects standard distance units as defined by the <a class="reference internal" href="units.html"><em>units</em></a>
+command, e.g. Angstroms for units = real or metal.  A <em>lattice</em> value
 means the distance units are in lattice spacings; e.g. velocity =
-lattice spacings / tau.  The <A HREF = "lattice.html">lattice</A> command must have
-been previously used to define the lattice spacing.
-</P>
-<P>A kinetic energy tensor, stored as a 6-element vector, is also
+lattice spacings / tau.  The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have
+been previously used to define the lattice spacing.</p>
+<p>A kinetic energy tensor, stored as a 6-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor.  The formula for the components of the tensor is the same as
 the above formula, except that v^2 is replaced by vx*vy for the xy
 component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.
-</P>
-<P>The number of atoms contributing to the temperature is assumed to be
-constant for the duration of the run; use the <I>dynamic</I> option of the
-<A HREF = "compute_modify.html">compute_modify</A> command if this is not the case.
-</P>
-<P>The removal of the ramped velocity component by this fix is
-essentially computing the temperature after a "bias" has been removed
+zz, xy, xz, yz.</p>
+<p>The number of atoms contributing to the temperature is assumed to be
+constant for the duration of the run; use the <em>dynamic</em> option of the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command if this is not the case.</p>
+<p>The removal of the ramped velocity component by this fix is
+essentially computing the temperature after a &#8220;bias&#8221; has been removed
 from the velocity of the atoms.  If this compute is used with a fix
 command that performs thermostatting then this bias will be subtracted
 from each atom, thermostatting of the remaining thermal velocity will
 be performed, and the bias will be added back in.  Thermostatting
-fixes that work in this way include <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix
-temp/rescale</A>, <A HREF = "fix_temp_berendsen.html">fix
-temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix
-langevin</A>.
-</P>
-<P>This compute subtracts out degrees-of-freedom due to fixes that
-constrain molecular motion, such as <A HREF = "fix_shake.html">fix shake</A> and
-<A HREF = "fix_rigid.html">fix rigid</A>.  This means the temperature of groups of
+fixes that work in this way include <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a>, and <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>.</p>
+<p>This compute subtracts out degrees-of-freedom due to fixes that
+constrain molecular motion, such as <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and
+<a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This means the temperature of groups of
 atoms that include these constraints will be computed correctly.  If
 needed, the subtracted degrees-of-freedom can be altered using the
-<I>extra</I> option of the <A HREF = "compute_modify.html">compute_modify</A> command.
-</P>
-<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
+<em>extra</em> option of the <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
+<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global scalar (the temperature) and a global
+thermostatting.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar (the temperature) and a global
 vector of length 6 (KE tensor), which can be accessed by indices 1-6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The scalar value calculated by this compute is "intensive".  The
-vector values are "extensive".
-</P>
-<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
-vector values will be in energy <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_temp.html">compute temp</A>, <A HREF = "compute_temp_profile.html">compute
-temp/profie</A>, <A HREF = "compute_temp_deform.html">compute
-temp/deform</A>, <A HREF = "compute_pressure.html">compute
-pressure</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option default is units = lattice.
-</P>
-</HTML>
+vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
+vector values are &#8220;extensive&#8221;.</p>
+<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
+vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>, <a class="reference internal" href="compute_temp_profile.html"><em>compute temp/profie</em></a>, <a class="reference internal" href="compute_temp_deform.html"><em>compute temp/deform</em></a>, <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option default is units = lattice.</p>
+</div>
+</div>
+
+
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+
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diff --git a/doc/compute_temp_region.html b/doc/compute_temp_region.html
index 06a5250926..7662655e9f 100644
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+++ b/doc/compute_temp_region.html
@@ -1,113 +1,280 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>compute temp/region command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID temp/region region-ID 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>temp/region = style name of this compute command
-<LI>region-ID = ID of region to use for choosing atoms 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute mine flow temp/region boundary 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the temperature of a group of
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute temp/region command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-temp-region-command">
+<span id="index-0"></span><h1>compute temp/region command<a class="headerlink" href="#compute-temp-region-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/region region-ID
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>temp/region = style name of this compute command</li>
+<li>region-ID = ID of region to use for choosing atoms</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute mine flow temp/region boundary
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the temperature of a group of
 atoms in a geometric region.  This can be useful for thermostatting
 one portion of the simulation box.  E.g. a McDLT simulation where one
 side is cooled, and the other side is heated.  A compute of this style
 can be used by any command that computes a temperature,
-e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_temp_rescale.html">fix
-temp/rescale</A>, etc.
-</P>
-<P>Note that a <I>region</I>-style temperature can be used to thermostat with
-<A HREF = "fix_temp_rescale.html">fix temp/rescale</A> or <A HREF = "fix_langevin.html">fix
-langevin</A>, but should probably not be used with
-Nose/Hoover style fixes (<A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_nh.html">fix
-npt</A>, or <A HREF = "fix_nh.html">fix nph</A>), if the
-degrees-of-freedom included in the computed T varies with time.
-</P>
-<P>The temperature is calculated by the formula KE = dim/2 N k T, where
+e.g. <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, etc.</p>
+<p>Note that a <em>region</em>-style temperature can be used to thermostat with
+<a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a> or <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>, but should probably not be used with
+Nose/Hoover style fixes (<a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, or <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a>), if the
+degrees-of-freedom included in the computed T varies with time.</p>
+<p>The temperature is calculated by the formula KE = dim/2 N k T, where
 KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2),
 dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
 in both the group and region, k = Boltzmann constant, and T =
-temperature.
-</P>
-<P>A kinetic energy tensor, stored as a 6-element vector, is also
+temperature.</p>
+<p>A kinetic energy tensor, stored as a 6-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor.  The formula for the components of the tensor is the same as
 the above formula, except that v^2 is replaced by vx*vy for the xy
 component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.
-</P>
-<P>The number of atoms contributing to the temperature is calculated each
+zz, xy, xz, yz.</p>
+<p>The number of atoms contributing to the temperature is calculated each
 time the temperature is evaluated since it is assumed atoms can
-enter/leave the region.  Thus there is no need to use the <I>dynamic</I>
-option of the <A HREF = "compute_modify.html">compute_modify</A> command for this
-compute style.
-</P>
-<P>The removal of atoms outside the region by this fix is essentially
-computing the temperature after a "bias" has been removed, which in
+enter/leave the region.  Thus there is no need to use the <em>dynamic</em>
+option of the <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command for this
+compute style.</p>
+<p>The removal of atoms outside the region by this fix is essentially
+computing the temperature after a &#8220;bias&#8221; has been removed, which in
 this case is the velocity of any atoms outside the region.  If this
 compute is used with a fix command that performs thermostatting then
 this bias will be subtracted from each atom, thermostatting of the
 remaining thermal velocity will be performed, and the bias will be
 added back in.  Thermostatting fixes that work in this way include
-<A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>, <A HREF = "fix_temp_berendsen.html">fix
-temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix
-langevin</A>.  This means any of the thermostatting
+<a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a>, and <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>.  This means any of the thermostatting
 fixes can operate on a geometric region of atoms, as defined by this
-compute.
-</P>
-<P>Unlike other compute styles that calculate temperature, this compute
+compute.</p>
+<p>Unlike other compute styles that calculate temperature, this compute
 does not subtract out degrees-of-freedom due to fixes that constrain
-motion, such as <A HREF = "fix_shake.html">fix shake</A> and <A HREF = "fix_rigid.html">fix
-rigid</A>.  This is because those degrees of freedom
+motion, such as <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This is because those degrees of freedom
 (e.g. a constrained bond) could apply to sets of atoms that straddle
 the region boundary, and hence the concept is somewhat ill-defined.
 If needed the number of subtracted degrees-of-freedom can be set
-explicitly using the <I>extra</I> option of the
-<A HREF = "compute_modify.html">compute_modify</A> command.
-</P>
-<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
+explicitly using the <em>extra</em> option of the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
+<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global scalar (the temperature) and a global
+thermostatting.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar (the temperature) and a global
 vector of length 6 (KE tensor), which can be accessed by indices 1-6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The scalar value calculated by this compute is "intensive".  The
-vector values are "extensive".
-</P>
-<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
-vector values will be in energy <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_temp.html">compute temp</A>, <A HREF = "compute_pressure.html">compute
-pressure</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
+vector values are &#8220;extensive&#8221;.</p>
+<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
+vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>, <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
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diff --git a/doc/compute_temp_region_eff.html b/doc/compute_temp_region_eff.html
index e4e84b9e8c..c038d9d7be 100644
--- a/doc/compute_temp_region_eff.html
+++ b/doc/compute_temp_region_eff.html
@@ -1,69 +1,242 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute temp/region/eff command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID temp/region/eff region-ID 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>temp/region/eff = style name of this compute command
-<LI>region-ID = ID of region to use for choosing atoms 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute mine flow temp/region/eff boundary 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the temperature of a group of
-nuclei and electrons in the <A HREF = "pair_eff.html">electron force field</A>
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute temp/region/eff command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-temp-region-eff-command">
+<span id="index-0"></span><h1>compute temp/region/eff command<a class="headerlink" href="#compute-temp-region-eff-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/region/eff region-ID
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>temp/region/eff = style name of this compute command</li>
+<li>region-ID = ID of region to use for choosing atoms</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute mine flow temp/region/eff boundary
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the temperature of a group of
+nuclei and electrons in the <a class="reference internal" href="pair_eff.html"><em>electron force field</em></a>
 model, within a geometric region using the electron force field.  A
 compute of this style can be used by commands that compute a
-temperature, e.g. <A HREF = "thermo_modify.html">thermo_modify</A>.
-</P>
-<P>The operation of this compute is exactly like that described by the
-<A HREF = "compute_temp_region.html">compute temp/region</A> command, except that
+temperature, e.g. <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>.</p>
+<p>The operation of this compute is exactly like that described by the
+<a class="reference internal" href="compute_temp_region.html"><em>compute temp/region</em></a> command, except that
 the formula for the temperature itself includes the radial electron
-velocity contributions, as discussed by the <A HREF = "compute_temp_eff.html">compute
-temp/eff</A> command.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global scalar (the temperature) and a global
+velocity contributions, as discussed by the <a class="reference internal" href="compute_temp_eff.html"><em>compute temp/eff</em></a> command.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar (the temperature) and a global
 vector of length 6 (KE tensor), which can be accessed by indices 1-6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The scalar value calculated by this compute is "intensive".  The
-vector values are "extensive".
-</P>
-<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
-vector values will be in energy <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This compute is part of the USER-EFF package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_temp_region.html">compute temp/region</A>, <A HREF = "compute_temp_eff.html">compute
-temp/eff</A>, <A HREF = "compute_pressure.html">compute
-pressure</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
+vector values are &#8220;extensive&#8221;.</p>
+<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
+vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This compute is part of the USER-EFF package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_temp_region.html"><em>compute temp/region</em></a>, <a class="reference internal" href="compute_temp_eff.html"><em>compute temp/eff</em></a>, <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+
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+  
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+
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+        var DOCUMENTATION_OPTIONS = {
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\ No newline at end of file
diff --git a/doc/compute_temp_rotate.html b/doc/compute_temp_rotate.html
index cbd3a31042..12a91c06bd 100644
--- a/doc/compute_temp_rotate.html
+++ b/doc/compute_temp_rotate.html
@@ -1,101 +1,268 @@
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-
-
-<HR>
-
-<H3>compute temp/rotate command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID temp/rotate 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>temp/rotate = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute Tbead bead temp/rotate 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the temperature of a group of
+      
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+      
+    <li>compute temp/rotate command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-temp-rotate-command">
+<span id="index-0"></span><h1>compute temp/rotate command<a class="headerlink" href="#compute-temp-rotate-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/rotate
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>temp/rotate = style name of this compute command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute Tbead bead temp/rotate
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the temperature of a group of
 atoms, after subtracting out the center-of-mass velocity and angular velocity of the group.
 This is useful if the group is expected to have a non-zero net
 velocity and/or global rotation motion for some reason.  A compute of this style can be used by any
 command that computes a temperature,
-e.g. <A HREF = "thermo_modify.html">thermo_modify</A>, <A HREF = "fix_temp_rescale.html">fix
-temp/rescale</A>, <A HREF = "fix_nh.html">fix npt</A>, etc.
-</P>
-<P>After the center-of-mass velocity and angular velocity has been subtracted from each atom,
+e.g. <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, etc.</p>
+<p>After the center-of-mass velocity and angular velocity has been subtracted from each atom,
 the temperature is calculated by the formula KE = dim/2 N k T, where
 KE = total kinetic energy of the group of atoms (sum of 1/2 m v^2),
 dim = 2 or 3 = dimensionality of the simulation, N = number of atoms
-in the group, k = Boltzmann constant, and T = temperature.
-</P>
-<P>A kinetic energy tensor, stored as a 6-element vector, is also
+in the group, k = Boltzmann constant, and T = temperature.</p>
+<p>A kinetic energy tensor, stored as a 6-element vector, is also
 calculated by this compute for use in the computation of a pressure
 tensor.  The formula for the components of the tensor is the same as
 the above formula, except that v^2 is replaced by vx*vy for the xy
 component, etc.  The 6 components of the vector are ordered xx, yy,
-zz, xy, xz, yz.
-</P>
-<P>The number of atoms contributing to the temperature is assumed to be
-constant for the duration of the run; use the <I>dynamic</I> option of the
-<A HREF = "compute_modify.html">compute_modify</A> command if this is not the case.
-</P>
-<P>The removal of the center-of-mass velocity and angular velocity by this fix is essentially
-computing the temperature after a "bias" has been removed from the
+zz, xy, xz, yz.</p>
+<p>The number of atoms contributing to the temperature is assumed to be
+constant for the duration of the run; use the <em>dynamic</em> option of the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command if this is not the case.</p>
+<p>The removal of the center-of-mass velocity and angular velocity by this fix is essentially
+computing the temperature after a &#8220;bias&#8221; has been removed from the
 velocity of the atoms.  If this compute is used with a fix command
 that performs thermostatting then this bias will be subtracted from
 each atom, thermostatting of the remaining thermal velocity will be
 performed, and the bias will be added back in.  Thermostatting fixes
-that work in this way include <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix
-temp/rescale</A>, <A HREF = "fix_temp_berendsen.html">fix
-temp/berendsen</A>, and <A HREF = "fix_langevin.html">fix
-langevin</A>.
-</P>
-<P>This compute subtracts out degrees-of-freedom due to fixes that
-constrain molecular motion, such as <A HREF = "fix_shake.html">fix shake</A> and
-<A HREF = "fix_rigid.html">fix rigid</A>.  This means the temperature of groups of
+that work in this way include <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a>, and <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>.</p>
+<p>This compute subtracts out degrees-of-freedom due to fixes that
+constrain molecular motion, such as <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and
+<a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This means the temperature of groups of
 atoms that include these constraints will be computed correctly.  If
 needed, the subtracted degrees-of-freedom can be altered using the
-<I>extra</I> option of the <A HREF = "compute_modify.html">compute_modify</A> command.
-</P>
-<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
+<em>extra</em> option of the <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
+<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global scalar (the temperature) and a global
+thermostatting.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar (the temperature) and a global
 vector of length 6 (KE tensor), which can be accessed by indices 1-6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The scalar value calculated by this compute is "intensive".  The
-vector values are "extensive".
-</P>
-<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
-vector values will be in energy <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This compute is part of the USER-MISC package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_temp.html">compute temp</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
+vector values are &#8220;extensive&#8221;.</p>
+<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
+vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This compute is part of the USER-MISC package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_temp.html"><em>compute temp</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
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\ No newline at end of file
diff --git a/doc/compute_temp_sphere.html b/doc/compute_temp_sphere.html
index dcbfd9a28a..c08fa3f9a8 100644
--- a/doc/compute_temp_sphere.html
+++ b/doc/compute_temp_sphere.html
@@ -1,147 +1,312 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute temp/sphere command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID temp/sphere keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
-
-<LI>temp/sphere = style name of this compute command 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>bias</I> or <I>dof</I> 
-
-<PRE>  <I>bias</I> value = bias-ID
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute temp/sphere command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-temp-sphere-command">
+<span id="index-0"></span><h1>compute temp/sphere command<a class="headerlink" href="#compute-temp-sphere-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID temp/sphere keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>temp/sphere = style name of this compute command</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>bias</em> or <em>dof</em></li>
+</ul>
+<pre class="literal-block">
+<em>bias</em> value = bias-ID
     bias-ID = ID of a temperature compute that removes a velocity bias
-  <I>dof</I> value = <I>all</I> or <I>rotate</I>
+  <em>dof</em> value = <em>all</em> or <em>rotate</em>
     all = compute temperature of translational and rotational degrees of freedom
-    rotate = compute temperature of just rotational degrees of freedom 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all temp/sphere
+    rotate = compute temperature of just rotational degrees of freedom
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all temp/sphere
 compute myTemp mobile temp/sphere bias tempCOM
-compute myTemp mobile temp/sphere dof rotate 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the temperature of a group of
+compute myTemp mobile temp/sphere dof rotate
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the temperature of a group of
 spherical particles, including a contribution from both their
 translational and rotational kinetic energy.  This differs from the
-usual <A HREF = "compute_temp.html">compute temp</A> command, which assumes point
-particles with only translational kinetic energy.
-</P>
-<P>Both point and finite-size particles can be included in the group.
+usual <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> command, which assumes point
+particles with only translational kinetic energy.</p>
+<p>Both point and finite-size particles can be included in the group.
 Point particles do not rotate, so they have only 3 translational
 degrees of freedom.  For 3d spherical particles, each has 6 degrees of
 freedom (3 translational, 3 rotational).  For 2d spherical particles,
-each has 3 degrees of freedom (2 translational, 1 rotational).
-</P>
-<P>IMPORTANT NOTE: This choice for degrees of freedom (dof) assumes that
+each has 3 degrees of freedom (2 translational, 1 rotational).</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">This choice for degrees of freedom (dof) assumes that
 all finite-size spherical particles in your model will freely rotate,
 sampling all their rotational dof.  It is possible to use a
 combination of interaction potentials and fixes that induce no torque
 or otherwise constrain some of all of your particles so that this is
 not the case.  Then there are less dof and you should use the
-<A HREF = "compute_modify.html">compute_modify extra</A> command to adjust the dof
-accordingly.
-</P>
-<P>The translational kinetic energy is computed the same as is described
-by the <A HREF = "compute_temp.html">compute temp</A> command.  The rotational
+<a class="reference internal" href="compute_modify.html"><em>compute_modify extra</em></a> command to adjust the dof
+accordingly.</p>
+</div>
+<p>The translational kinetic energy is computed the same as is described
+by the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> command.  The rotational
 kinetic energy is computed as 1/2 I w^2, where I is the moment of
-inertia for a sphere and w is the particle's angular velocity.
-</P>
-<P>IMPORTANT NOTE: For <A HREF = "dimension.html">2d models</A>, particles are treated
+inertia for a sphere and w is the particle&#8217;s angular velocity.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">For <a class="reference internal" href="dimension.html"><em>2d models</em></a>, particles are treated
 as spheres, not disks, meaning their moment of inertia will be the
-same as in 3d.
-</P>
-<P>A kinetic energy tensor, stored as a 6-element vector, is also
+same as in 3d.</p>
+</div>
+<p>A kinetic energy tensor, stored as a 6-element vector, is also
 calculated by this compute.  The formula for the components of the
 tensor is the same as the above formulas, except that v^2 and w^2 are
 replaced by vx*vy and wx*wy for the xy component.  The 6 components of
-the vector are ordered xx, yy, zz, xy, xz, yz.
-</P>
-<P>The number of atoms contributing to the temperature is assumed to be
-constant for the duration of the run; use the <I>dynamic</I> option of the
-<A HREF = "compute_modify.html">compute_modify</A> command if this is not the case.
-</P>
-<P>This compute subtracts out translational degrees-of-freedom due to
-fixes that constrain molecular motion, such as <A HREF = "fix_shake.html">fix
-shake</A> and <A HREF = "fix_rigid.html">fix rigid</A>.  This means the
+the vector are ordered xx, yy, zz, xy, xz, yz.</p>
+<p>The number of atoms contributing to the temperature is assumed to be
+constant for the duration of the run; use the <em>dynamic</em> option of the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command if this is not the case.</p>
+<p>This compute subtracts out translational degrees-of-freedom due to
+fixes that constrain molecular motion, such as <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This means the
 temperature of groups of atoms that include these constraints will be
 computed correctly.  If needed, the subtracted degrees-of-freedom can
-be altered using the <I>extra</I> option of the
-<A HREF = "compute_modify.html">compute_modify</A> command.
-</P>
-<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
+be altered using the <em>extra</em> option of the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
+<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting.
-</P>
-<HR>
-
-<P>The keyword/value option pairs are used in the following ways.
-</P>
-<P>For the <I>bias</I> keyword, <I>bias-ID</I> refers to the ID of a temperature
-compute that removes a "bias" velocity from each atom.  This allows
+thermostatting.</p>
+<hr class="docutils" />
+<p>The keyword/value option pairs are used in the following ways.</p>
+<p>For the <em>bias</em> keyword, <em>bias-ID</em> refers to the ID of a temperature
+compute that removes a &#8220;bias&#8221; velocity from each atom.  This allows
 compute temp/sphere to compute its thermal temperature after the
 translational kinetic energy components have been altered in a
 prescribed way, e.g. to remove a flow velocity profile.  Thermostats
 that use this compute will work with this bias term.  See the doc
 pages for individual computes that calculate a temperature and the doc
-pages for fixes that perform thermostatting for more details.
-</P>
-<P>For the <I>dof</I> keyword, a setting of <I>all</I> calculates a temperature
+pages for fixes that perform thermostatting for more details.</p>
+<p>For the <em>dof</em> keyword, a setting of <em>all</em> calculates a temperature
 that includes both translational and rotational degrees of freedom.  A
-setting of <I>rotate</I> calculates a temperature that includes only
-rotational degrees of freedom.
-</P>
-<HR>
-
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global scalar (the temperature) and a global
+setting of <em>rotate</em> calculates a temperature that includes only
+rotational degrees of freedom.</p>
+<hr class="docutils" />
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar (the temperature) and a global
 vector of length 6 (KE tensor), which can be accessed by indices 1-6.
 These values can be used by any command that uses global scalar or
-vector values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The scalar value calculated by this compute is "intensive".  The
-vector values are "extensive".
-</P>
-<P>The scalar value will be in temperature <A HREF = "units.html">units</A>.  The
-vector values will be in energy <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix requires that atoms store torque and angular velocity (omega)
-and a radius as defined by the <A HREF = "atom_style.html">atom_style sphere</A>
-command.  
-</P>
-<P>All particles in the group must be finite-size spheres, or point
-particles with radius = 0.0.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_temp.html">compute temp</A>, <A HREF = "compute_temp.html">compute
-temp/asphere</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are no bias and dof = all.
-</P>
-</HTML>
+vector values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The scalar value calculated by this compute is &#8220;intensive&#8221;.  The
+vector values are &#8220;extensive&#8221;.</p>
+<p>The scalar value will be in temperature <a class="reference internal" href="units.html"><em>units</em></a>.  The
+vector values will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix requires that atoms store torque and angular velocity (omega)
+and a radius as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a>
+command.</p>
+<p>All particles in the group must be finite-size spheres, or point
+particles with radius = 0.0.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>, <a class="reference internal" href="compute_temp.html"><em>compute temp/asphere</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are no bias and dof = all.</p>
+</div>
+</div>
+
+
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diff --git a/doc/compute_ti.html b/doc/compute_ti.html
index 5a7ef6e1ed..7cf0799669 100644
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+++ b/doc/compute_ti.html
@@ -1,148 +1,307 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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-
-
-<HR>
-
-<H3>compute ti command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group ti keyword args ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
-
-<LI>ti = style name of this compute command 
-
-<LI>one or more attribute/arg pairs may be appended 
-
-<LI>keyword = pair style (lj/cut, gauss, born, etc) or <I>tail</I> or <I>kspace</I> 
-
-<PRE>  pair style args = atype v_name1 v_name2
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+      
+    <li>compute ti command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-ti-command">
+<span id="index-0"></span><h1>compute ti command<a class="headerlink" href="#compute-ti-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group ti keyword args ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>ti = style name of this compute command</li>
+<li>one or more attribute/arg pairs may be appended</li>
+<li>keyword = pair style (lj/cut, gauss, born, etc) or <em>tail</em> or <em>kspace</em></li>
+</ul>
+<pre class="literal-block">
+pair style args = atype v_name1 v_name2
     atype = atom type (see asterisk form below)
     v_name1 = variable with name1 that is energy scale factor and function of lambda
     v_name2 = variable with name2 that is derivative of v_name1 with respect to lambda
-  <I>tail</I> args = atype v_name1 v_name2
+  <em>tail</em> args = atype v_name1 v_name2
     atype = atom type (see asterisk form below)
     v_name1 = variable with name1 that is energy tail correction scale factor and function of lambda
     v_name2 = variable with name2 that is derivative of v_name1 with respect to lambda
-  <I>kspace</I> args = atype v_name1 v_name2
+  <em>kspace</em> args = atype v_name1 v_name2
     atype = atom type (see asterisk form below)
     v_name1 = variable with name1 that is K-Space scale factor and function of lambda
-    v_name2 = variable with name2 that is derivative of v_name1 with respect to lambda 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all ti lj/cut 1 v_lj v_dlj coul/long 2 v_c v_dc kspace 1 v_ks v_dks
-compute 1 all ti lj/cut 1*3 v_lj v_dlj coul/long * v_c v_dc kspace * v_ks v_dks 
-</PRE>
-<P><B>Description:</B> 
-</P>
-<P>Define a computation that calculates the derivative of the interaction
-potential with respect to <I>lambda</I>, the coupling parameter used in a
+    v_name2 = variable with name2 that is derivative of v_name1 with respect to lambda
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all ti lj/cut 1 v_lj v_dlj coul/long 2 v_c v_dc kspace 1 v_ks v_dks
+compute 1 all ti lj/cut 1*3 v_lj v_dlj coul/long * v_c v_dc kspace * v_ks v_dks
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the derivative of the interaction
+potential with respect to <em>lambda</em>, the coupling parameter used in a
 thermodynamic integration.  This derivative can be used to infer a
 free energy difference resulting from an alchemical simulation, as
-described in <A HREF = "#Eike">Eike</A>.
-</P>
-<P>Typically this compute will be used in conjunction with the <A HREF = "fix_adapt.html">fix
-adapt</A> command which can perform alchemical
+described in <a class="reference internal" href="#eike"><span>Eike</span></a>.</p>
+<p>Typically this compute will be used in conjunction with the <a class="reference internal" href="fix_adapt.html"><em>fix adapt</em></a> command which can perform alchemical
 transformations by adusting the strength of an interaction potential
 as a simulation runs, as defined by one or more
-<A HREF = "pair_style.html">pair_style</A> or <A HREF = "kspace_style.html">kspace_style</A>
+<a class="reference internal" href="pair_style.html"><em>pair_style</em></a> or <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a>
 commands.  This scaling is done via a prefactor on the energy, forces,
 virial calculated by the pair or K-Space style.  The prefactor is
-often a function of a <I>lambda</I> parameter which may be adjusted from 0
-to 1 (or vice versa) over the course of a <A HREF = "run.html">run</A>.  The
-time-dependent adjustment is what the <A HREF = "fix_adapt.html">fix adapt</A>
-command does.
-</P>
-<P>Assume that the unscaled energy of a pair_style or kspace_style is
-given by U.  Then the scaled energy is
-</P>
-<PRE>Us = f(lambda) U 
-</PRE>
-<P>where f() is some function of lambda.  What this compute calculates is
-</P>
-<PRE>dUs / d(lambda) = U df(lambda)/dlambda = Us / f(lambda) df(lambda)/dlambda 
-</PRE>
-<P>which is the derivative of the system's scaled potential energy Us
-with respect to <I>lambda</I>.
-</P>
-<P>To perform this calculation, you provide one or more atom types as
-<I>atype</I>.  <I>Atype</I> can be specified in one of two ways.  An explicit
+often a function of a <em>lambda</em> parameter which may be adjusted from 0
+to 1 (or vice versa) over the course of a <a class="reference internal" href="run.html"><em>run</em></a>.  The
+time-dependent adjustment is what the <a class="reference internal" href="fix_adapt.html"><em>fix adapt</em></a>
+command does.</p>
+<p>Assume that the unscaled energy of a pair_style or kspace_style is
+given by U.  Then the scaled energy is</p>
+<div class="highlight-python"><div class="highlight"><pre>Us = f(lambda) U
+</pre></div>
+</div>
+<p>where f() is some function of lambda.  What this compute calculates is</p>
+<div class="highlight-python"><div class="highlight"><pre>dUs / d(lambda) = U df(lambda)/dlambda = Us / f(lambda) df(lambda)/dlambda
+</pre></div>
+</div>
+<p>which is the derivative of the system&#8217;s scaled potential energy Us
+with respect to <em>lambda</em>.</p>
+<p>To perform this calculation, you provide one or more atom types as
+<em>atype</em>.  <em>Atype</em> can be specified in one of two ways.  An explicit
 numeric values can be used, as in the 1st example above.  Or a
 wildcard asterisk can be used in place of or in conjunction with the
-<I>atype</I> argument to select multiple atom types.  This takes the form
-"*" or "*n" or "n*" or "m*n".  If N = the number of atom types, then
+<em>atype</em> argument to select multiple atom types.  This takes the form
+&#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N = the number of atom types, then
 an asterisk with no numeric values means all types from 1 to N.  A
 leading asterisk means all types from 1 to n (inclusive).  A trailing
 asterisk means all types from n to N (inclusive).  A middle asterisk
-means all types from m to n (inclusive).
-</P>
-<P>You also specify two functions, as <A HREF = "variable.html">equal-style
-variables</A>.  The first is specified as <I>v_name1</I>, where
-<I>name1</I> is the name of the variable, and is f(lambda) in the notation
-above.  The second is specified as <I>v_name2</I>, where <I>name2</I> is the
+means all types from m to n (inclusive).</p>
+<p>You also specify two functions, as <a class="reference internal" href="variable.html"><em>equal-style variables</em></a>.  The first is specified as <em>v_name1</em>, where
+<em>name1</em> is the name of the variable, and is f(lambda) in the notation
+above.  The second is specified as <em>v_name2</em>, where <em>name2</em> is the
 name of the variable, and is df(lambda) / dlambda in the notation
 above.  I.e. it is the analytic derivative of f() with respect to
-lambda.  Note that the <I>name1</I> variable is also typically given as an
-argument to the <A HREF = "fix_adapt.html">fix adapt</A> command.
-</P>
-<P>An alchemical simulation may use several pair potentials together,
-invoked via the <A HREF = "pair_hybrid.html">pair_style hybrid or hybrid/overlay</A>
+lambda.  Note that the <em>name1</em> variable is also typically given as an
+argument to the <a class="reference internal" href="fix_adapt.html"><em>fix adapt</em></a> command.</p>
+<p>An alchemical simulation may use several pair potentials together,
+invoked via the <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid or hybrid/overlay</em></a>
 command.  The total dUs/dlambda for the overall system is calculated
 as the sum of each contributing term as listed by the keywords in the
 compute ti command.  Individual pair potentials can be listed, which
 will be sub-styles in the hybrid case.  You can also include a K-space
-term via the <I>kspace</I> keyword.  You can also include a pairwise
-long-range tail correction to the energy via the <I>tail</I> keyword.
-</P>
-<P>For each term you can specify a different (or the same) scale factor
+term via the <em>kspace</em> keyword.  You can also include a pairwise
+long-range tail correction to the energy via the <em>tail</em> keyword.</p>
+<p>For each term you can specify a different (or the same) scale factor
 by the two variables that you list.  Again, these will typically
 correspond toe the scale factors applied to these various potentials
-and the K-Space contribution via the <A HREF = "fix_adapt.html">fix_adapt</A>
-command.
-</P>
-<P>More details about the exact functional forms for the computation of
-du/dl can be found in the paper by <A HREF = "#Eike">Eike</A>.
-</P>
-<HR>
-
-<P><B>Output info:</B> 
-</P>
-<P>This compute calculates a global scalar, namely dUs/dlambda.  This
+and the K-Space contribution via the <a class="reference internal" href="fix_adapt.html"><em>fix_adapt</em></a>
+command.</p>
+<p>More details about the exact functional forms for the computation of
+du/dl can be found in the paper by <a class="reference internal" href="#eike"><span>Eike</span></a>.</p>
+<hr class="docutils" />
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global scalar, namely dUs/dlambda.  This
 value can be used by any command that uses a global scalar value from
-a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
-15</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The scalar value calculated by this compute is "extensive".
-</P>
-<P>The scalar value will be in energy <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This compute is part of the MISC package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_adapt.html">fix adapt</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The scalar value calculated by this compute is &#8220;extensive&#8221;.</p>
+<p>The scalar value will be in energy <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This compute is part of the MISC package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_adapt.html"><em>fix adapt</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="eike"><strong>(Eike)</strong> Eike and Maginn, Journal of Chemical Physics, 124, 164503 (2006).</p>
+</div>
+</div>
 
-<A NAME = "Eike"></A>
 
-<P><B>(Eike)</B> Eike and Maginn, Journal of Chemical Physics, 124, 164503 (2006).
-</P>
-</HTML>
+           </div>
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diff --git a/doc/compute_torque_chunk.html b/doc/compute_torque_chunk.html
index 593397646d..918f60d3ca 100644
--- a/doc/compute_torque_chunk.html
+++ b/doc/compute_torque_chunk.html
@@ -1,92 +1,269 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute torque/chunk command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID torque/chunk chunkID 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>torque/chunk = style name of this compute command
-<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 fluid torque/chunk molchunk 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the torque on multiple chunks of
-atoms.
-</P>
-<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command, which assigns each atom
+      
+      <div class="wy-nav-content">
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+      
+    <li>compute torque/chunk command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-torque-chunk-command">
+<span id="index-0"></span><h1>compute torque/chunk command<a class="headerlink" href="#compute-torque-chunk-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID torque/chunk chunkID
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>torque/chunk = style name of this compute command</li>
+<li>chunkID = ID of <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 fluid torque/chunk molchunk
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the torque on multiple chunks of
+atoms.</p>
+<p>In LAMMPS, chunks are collections of atoms defined by a <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
 as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
-23</A> for details of how chunks can be
+molecule or atoms in a spatial bin.  See the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> doc page and &#8220;<a class="reference internal" href="Section_howto.html#howto-23"><span>Section_howto 23</span></a> for details of how chunks can be
 defined and examples of how they can be used to measure properties of
-a system.
-</P>
-<P>This compute calculates the 3 components of the torque vector for eqch
+a system.</p>
+<p>This compute calculates the 3 components of the torque vector for eqch
 chunk, due to the forces on the individual atoms in the chunk around
 the center-of-mass of the chunk.  The calculation includes all effects
-due to atoms passing thru periodic boundaries.
-</P>
-<P>Note that only atoms in the specified group contribute to the
-calculation.  The <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command
+due to atoms passing thru periodic boundaries.</p>
+<p>Note that only atoms in the specified group contribute to the
+calculation.  The <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command
 defines its own group; atoms will have a chunk ID = 0 if they are not
 in that group, signifying they are not assigned to a chunk, and will
 thus also not contribute to this calculation.  You can specify the
-"all" group for this command if you simply want to include atoms with
-non-zero chunk IDs.
-</P>
-<P>IMPORTANT NOTE: The coordinates of an atom contribute to the chunk's
-torque in "unwrapped" form, by using the image flags associated with
-each atom.  See the <A HREF = "dump.html">dump custom</A> command for a discussion
-of "unwrapped" coordinates.  See the Atoms section of the
-<A HREF = "read_data.html">read_data</A> command for a discussion of image flags and
+&#8220;all&#8221; group for this command if you simply want to include atoms with
+non-zero chunk IDs.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The coordinates of an atom contribute to the chunk&#8217;s
+torque in &#8220;unwrapped&#8221; form, by using the image flags associated with
+each atom.  See the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command for a discussion
+of &#8220;unwrapped&#8221; coordinates.  See the Atoms section of the
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command for a discussion of image flags and
 how they are set for each atom.  You can reset the image flags
-(e.g. to 0) before invoking this compute by using the <A HREF = "set.html">set
-image</A> command.
-</P>
-<P>The simplest way to output the results of the compute torque/chunk
-calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
-command, for example:
-</P>
-<PRE>compute cc1 all chunk/atom molecule
+(e.g. to 0) before invoking this compute by using the <a class="reference internal" href="set.html"><em>set image</em></a> command.</p>
+</div>
+<p>The simplest way to output the results of the compute torque/chunk
+calculation to a file is to use the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>
+command, for example:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute cc1 all chunk/atom molecule
 compute myChunk all torque/chunk cc1
-fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
-</PRE>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global array where the number of rows = the
-number of chunks <I>Nchunk</I> as calculated by the specified <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command.  The number of columns =
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector
+</pre></div>
+</div>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global array where the number of rows = the
+number of chunks <em>Nchunk</em> as calculated by the specified <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.  The number of columns =
 3 for the 3 xyz components of the torque for each chunk.  These values
 can be accessed by any command that uses global array values from a
-compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto 15</A>
-for an overview of LAMMPS output options.
-</P>
-<P>The array values are "intensive".  The array values will be in
-force-distance <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "variable.html">variable torque() function</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a>
+for an overview of LAMMPS output options.</p>
+<p>The array values are &#8220;intensive&#8221;.  The array values will be in
+force-distance <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="variable.html"><em>variable torque() function</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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+
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diff --git a/doc/compute_vacf.html b/doc/compute_vacf.html
index 12a3411eec..07f63e0870 100644
--- a/doc/compute_vacf.html
+++ b/doc/compute_vacf.html
@@ -1,76 +1,259 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+
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+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>compute vacf command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID vacf 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>vacf = style name of this compute command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all vacf
-compute 1 upper vacf 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the velocity auto-correlation
-function (VACF), averaged over a group of atoms.  Each atom's
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute vacf command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-vacf-command">
+<span id="index-0"></span><h1>compute vacf command<a class="headerlink" href="#compute-vacf-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID vacf
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>vacf = style name of this compute command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all vacf
+compute 1 upper vacf
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the velocity auto-correlation
+function (VACF), averaged over a group of atoms.  Each atom&#8217;s
 contribution to the VACF is its current velocity vector dotted into
-its initial velocity vector at the time the compute was specified.
-</P>
-<P>A vector of four quantites is calculated by this compute.  The first 3
+its initial velocity vector at the time the compute was specified.</p>
+<p>A vector of four quantites is calculated by this compute.  The first 3
 elements of the vector are vx * vx0 (and similarly for the y and z
 components), summed and averaged over atoms in the group.  Vx is the
 current x-component of velocity for the atom, vx0 is the initial
 x-component of velocity for the atom.  The 4th element of the vector
 is the total VACF, i.e. (vx*vx0 + vy*vy0 + vz*vz0), summed and
-averaged over atoms in the group.
-</P>
-<P>The integral of the VACF versus time is proportional to the diffusion
+averaged over atoms in the group.</p>
+<p>The integral of the VACF versus time is proportional to the diffusion
 coefficient of the diffusing atoms.  This can be computed in the
-following manner, using the <A HREF = "variable.html">variable trap()</A> function:
-</P>
-<PRE>compute         2 all vacf
+following manner, using the <a class="reference internal" href="variable.html"><em>variable trap()</em></a> function:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute         2 all vacf
 fix             5 all vector 1 c_2[4]
 variable        diff equal dt*trap(f_5)
-thermo_style    custom step v_diff 
-</PRE>
-<P>IMPORTANT NOTE: If you want the quantities calculated by this compute
-to be continuous when running from a <A HREF = "read_restart.html">restart file</A>,
+thermo_style    custom step v_diff
+</pre></div>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you want the quantities calculated by this compute
+to be continuous when running from a <a class="reference internal" href="read_restart.html"><em>restart file</em></a>,
 then you should use the same ID for this compute, as in the original
 run.  This is so that the fix this compute creates to store per-atom
 quantities will also have the same ID, and thus be initialized
-correctly with time=0 atom velocities from the restart file.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global vector of length 4, which can be
+correctly with time=0 atom velocities from the restart file.</p>
+</div>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global vector of length 4, which can be
 accessed by indices 1-4 by any command that uses global vector values
-from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this
-section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The vector values are "intensive".  The vector values will be in
-velocity^2 <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_msd.html">compute msd</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The vector values are &#8220;intensive&#8221;.  The vector values will be in
+velocity^2 <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_msd.html"><em>compute msd</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
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+        &copy; Copyright .
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\ No newline at end of file
diff --git a/doc/compute_vcm_chunk.html b/doc/compute_vcm_chunk.html
index 8c23af9a58..346f67ce6a 100644
--- a/doc/compute_vcm_chunk.html
+++ b/doc/compute_vcm_chunk.html
@@ -1,82 +1,256 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>compute vcm/chunk command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID vcm/chunk chunkID 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command
-<LI>vcm/chunk = style name of this compute command
-<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 fluid vcm/chunk molchunk 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the center-of-mass velocity for
-multiple chunks of atoms.
-</P>
-<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command, which assigns each atom
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>compute vcm/chunk command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-vcm-chunk-command">
+<span id="index-0"></span><h1>compute vcm/chunk command<a class="headerlink" href="#compute-vcm-chunk-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID vcm/chunk chunkID
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>vcm/chunk = style name of this compute command</li>
+<li>chunkID = ID of <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 fluid vcm/chunk molchunk
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the center-of-mass velocity for
+multiple chunks of atoms.</p>
+<p>In LAMMPS, chunks are collections of atoms defined by a <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
 as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
-23</A> for details of how chunks can be
+molecule or atoms in a spatial bin.  See the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> doc page and &#8220;<a class="reference internal" href="Section_howto.html#howto-23"><span>Section_howto 23</span></a> for details of how chunks can be
 defined and examples of how they can be used to measure properties of
-a system.
-</P>
-<P>This compute calculates the x,y,z components of the center-of-mass
+a system.</p>
+<p>This compute calculates the x,y,z components of the center-of-mass
 velocity for each chunk.  This is done by summing mass*velocity for
 each atom in the chunk and dividing the sum by the total mass of the
-chunk.
-</P>
-<P>Note that only atoms in the specified group contribute to the
-calculation.  The <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command
+chunk.</p>
+<p>Note that only atoms in the specified group contribute to the
+calculation.  The <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command
 defines its own group; atoms will have a chunk ID = 0 if they are not
 in that group, signifying they are not assigned to a chunk, and will
 thus also not contribute to this calculation.  You can specify the
-"all" group for this command if you simply want to include atoms with
-non-zero chunk IDs.
-</P>
-<P>The simplest way to output the results of the compute vcm/chunk
-calculation to a file is to use the <A HREF = "fix_ave_time.html">fix ave/time</A>
-command, for example:
-</P>
-<PRE>compute cc1 all chunk/atom molecule
+&#8220;all&#8221; group for this command if you simply want to include atoms with
+non-zero chunk IDs.</p>
+<p>The simplest way to output the results of the compute vcm/chunk
+calculation to a file is to use the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>
+command, for example:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute cc1 all chunk/atom molecule
 compute myChunk all vcm/chunk cc1
-fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector 
-</PRE>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global array where the number of rows = the
-number of chunks <I>Nchunk</I> as calculated by the specified <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command.  The number of columns =
+fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector
+</pre></div>
+</div>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global array where the number of rows = the
+number of chunks <em>Nchunk</em> as calculated by the specified <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.  The number of columns =
 3 for the x,y,z center-of-mass velocity coordinates of each chunk.
 These values can be accessed by any command that uses global array
-values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
-15</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The array values are "intensive".  The array values will be in
-velocity <A HREF = "units.html">units</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The array values are &#8220;intensive&#8221;.  The array values will be in
+velocity <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+<p><strong>Related commands:</strong> none</p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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+
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+    <p>
+        &copy; Copyright .
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@@ -1,98 +1,208 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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-
-
-<HR>
-
-<H3>compute voronoi/atom command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID voronoi/atom keyword arg ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
-
-<LI>voronoi/atom = style name of this compute command 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>only_group</I> or <I>surface</I> or <I>radius</I> or <I>edge_histo</I> or <I>edge_threshold</I> or <I>face_threshold</I> 
-
-<PRE>  <I>only_group</I> = no arg
-  <I>occupation</I> = no arg
-  <I>surface</I> arg = sgroup-ID
+      
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+      
+    <li>compute voronoi/atom command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
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+  </ul>
+  <hr/>
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+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-voronoi-atom-command">
+<span id="index-0"></span><h1>compute voronoi/atom command<a class="headerlink" href="#compute-voronoi-atom-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID voronoi/atom keyword arg ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>voronoi/atom = style name of this compute command</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>only_group</em> or <em>surface</em> or <em>radius</em> or <em>edge_histo</em> or <em>edge_threshold</em> or <em>face_threshold</em></li>
+</ul>
+<pre class="literal-block">
+<em>only_group</em> = no arg
+  <em>occupation</em> = no arg
+  <em>surface</em> arg = sgroup-ID
     sgroup-ID = compute the dividing surface between group-ID and sgroup-ID
       this keyword adds a third column to the compute output
-  <I>radius</I> arg = v_r
+  <em>radius</em> arg = v_r
     v_r = radius atom style variable for a poly-disperse Voronoi tessellation
-  <I>edge_histo</I> arg = maxedge
-    maxedge = maximum number of Voronoi cell edges to be accounted in the histogram 
-  <I>edge_threshold</I> arg = minlength
+  <em>edge_histo</em> arg = maxedge
+    maxedge = maximum number of Voronoi cell edges to be accounted in the histogram
+  <em>edge_threshold</em> arg = minlength
     minlength = minimum length for an edge to be counted
-  <I>face_threshold</I> arg = minarea
-    minarea = minimum area for a face to be counted 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all voronoi/atom
+  <em>face_threshold</em> arg = minarea
+    minarea = minimum area for a face to be counted
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all voronoi/atom
 compute 2 precipitate voronoi/atom surface matrix
-compute 3b precipitate voronoi/atom radius v_r 
-compute 4 solute voronoi/atom only_group 
-</PRE>
-<PRE>compute 5 defects voronoi/atom occupation 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates the Voronoi tessellation of the
+compute 3b precipitate voronoi/atom radius v_r
+compute 4 solute voronoi/atom only_group
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>compute 5 defects voronoi/atom occupation
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates the Voronoi tessellation of the
 atoms in the simulation box.  The tessellation is calculated using all
 atoms in the simulation, but non-zero values are only stored for atoms
-in the group.
-</P>
-<P>By default two quantities per atom are calculated by this compute.
+in the group.</p>
+<p>By default two quantities per atom are calculated by this compute.
 The first is the volume of the Voronoi cell around each atom.  Any
-point in an atom's Voronoi cell is closer to that atom than any other.
+point in an atom&#8217;s Voronoi cell is closer to that atom than any other.
 The second is the number of faces of the Voronoi cell, which is also
-the number of nearest neighbors of the atom in the middle of the cell.
-</P>
-<HR>
-
-<P>If the <I>only_group</I> keyword is specified the tessellation is performed
+the number of nearest neighbors of the atom in the middle of the cell.</p>
+<hr class="docutils" />
+<p>If the <em>only_group</em> keyword is specified the tessellation is performed
 only with respect to the atoms contained in the compute group. This is
 equivalent to deleting all atoms not contained in the group prior to
-evaluating the tessellation.
-</P>
-<P>If the <I>surface</I> keyword is specified a third quantity per atom is
-computed: the Voronoi cell surface of the given atom. <I>surface</I> takes
-a group ID as an argument. If a group other than <I>all</I> is specified,
+evaluating the tessellation.</p>
+<p>If the <em>surface</em> keyword is specified a third quantity per atom is
+computed: the Voronoi cell surface of the given atom. <em>surface</em> takes
+a group ID as an argument. If a group other than <em>all</em> is specified,
 only the Voronoi cell facets facing a neighbor atom from the specified
-group are counted towards the surface area.
-</P>
-<P>In the example above, a precipitate embedded in a matrix, only atoms
+group are counted towards the surface area.</p>
+<p>In the example above, a precipitate embedded in a matrix, only atoms
 at the surface of the precipitate will have non-zero surface area, and
 only the outward facing facets of the Voronoi cells are counted (the
 hull of the precipitate). The total surface area of the precipitate
-can be obtained by running a "reduce sum" compute on c_2[3]
-</P>
-<P>If the <I>radius</I> keyword is specified with an atom style variable as
+can be obtained by running a &#8220;reduce sum&#8221; compute on c_2[3]</p>
+<p>If the <em>radius</em> keyword is specified with an atom style variable as
 the argument, a poly-disperse Voronoi tessellation is
-performed. Examples for radius variables are
-</P>
-<PRE>variable r1 atom (type==1)*0.1+(type==2)*0.4
+performed. Examples for radius variables are</p>
+<div class="highlight-python"><div class="highlight"><pre>variable r1 atom (type==1)*0.1+(type==2)*0.4
 compute radius all property/atom radius
-variable r2 atom c_radius 
-</PRE>
-<P>Here v_r1 specifies a per-type radius of 0.1 units for type 1 atoms
+variable r2 atom c_radius
+</pre></div>
+</div>
+<p>Here v_r1 specifies a per-type radius of 0.1 units for type 1 atoms
 and 0.4 units for type 2 atoms, and v_r2 accesses the radius property
-present in atom_style sphere for granular models.
-</P>
-<P>The <I>edge_histo</I> keyword activates the compilation of a histogram of
+present in atom_style sphere for granular models.</p>
+<p>The <em>edge_histo</em> keyword activates the compilation of a histogram of
 number of edges on the faces of the Voronoi cells in the compute
 group. The argument maxedge of the this keyword is the largest number
 of edges on a single Voronoi cell face expected to occur in the
@@ -100,15 +210,13 @@ sample. This keyword adds the generation of a global vector with
 maxedge+1 entries. The last entry in the vector contains the number of
 faces with with more than maxedge edges. Since the polygon with the
 smallest amount of edges is a triangle, entries 1 and 2 of the vector
-will always be zero.
-</P>
-<P>The <I>edge_threshold</I> and <I>face_threshold</I> keywords allow the
+will always be zero.</p>
+<p>The <em>edge_threshold</em> and <em>face_threshold</em> keywords allow the
 suppression of edges below a given minimum length and faces below a
 given minimum area. Ultra short edges and ultra small faces can occur
 as artifacts of the Voronoi tessellation. These keywords will affect
-the neighbor count and edge histogram outputs.
-</P>
-<P>If the <I>occupation</I> keyword is specified the tessellation is only
+the neighbor count and edge histogram outputs.</p>
+<p>If the <em>occupation</em> keyword is specified the tessellation is only
 performed for the first invocation of the compute and then stored.
 For all following invocations of the compute the number of atoms in
 each Voronoi cell in the stored tessellation is counted. In this mode
@@ -122,19 +230,15 @@ one can be any positive integer including zero, while column two
 values will always be greater than zero. Column one data can be used
 to locate vacancies (the coordinates are given by the atom coordinates
 at the time step when the compute was first invoked), while column two
-data can be used to identify interstitial atoms.
-</P>
-<HR>
-
-<P>The Voronoi calculation is performed by the freely available <A HREF = "http://math.lbl.gov/voro++">Voro++
-package</A>, written by Chris Rycroft at UC Berkeley and LBL,
+data can be used to identify interstitial atoms.</p>
+<hr class="docutils" />
+<p>The Voronoi calculation is performed by the freely available <a class="reference external" href="http://math.lbl.gov/voro++">Voro++ package</a>, written by Chris Rycroft at UC Berkeley and LBL,
 which must be installed on your system when building LAMMPS for use
 with this compute.  See instructions on obtaining and installing the
-Voro++ software in the src/VORONOI/README file.
-</P>
-
-
-<P>IMPORTANT NOTE: The calculation of Voronoi volumes is performed by
+Voro++ software in the src/VORONOI/README file.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The calculation of Voronoi volumes is performed by
 each processor for the atoms it owns, and includes the effect of ghost
 atoms stored by the processor.  This assumes that the Voronoi cells of
 owned atoms are not affected by atoms beyond the ghost atom cut-off
@@ -142,42 +246,103 @@ distance.  This is usually a good assumption for liquid and solid
 systems, but may lead to underestimation of Voronoi volumes in low
 density systems.  By default, the set of ghost atoms stored by each
 processor is determined by the cutoff used for
-<A HREF = "pair_style.html">pair_style</A> interactions.  The cutoff can be set
-explicitly via the <A HREF = "comm_modify.html">comm_modify cutoff</A> command.
-</P>
-<P>IMPORTANT NOTE: The Voro++ package performs its calculation in 3d.
+<a class="reference internal" href="pair_style.html"><em>pair_style</em></a> interactions.  The cutoff can be set
+explicitly via the <a class="reference internal" href="comm_modify.html"><em>comm_modify cutoff</em></a> command.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The Voro++ package performs its calculation in 3d.
 This should still work for a 2d LAMMPS simulation, to effectively
-compute Voronoi "areas", so long as the z-dimension of the box is
+compute Voronoi &#8220;areas&#8221;, so long as the z-dimension of the box is
 roughly the same (or smaller) compared to the separation of the atoms.
 Typical values for the z box dimensions in a 2d LAMMPS model are -0.5
-to 0.5, which satisfies the criterion for most <A HREF = "units.html">units</A>
+to 0.5, which satisfies the criterion for most <a class="reference internal" href="units.html"><em>units</em></a>
 systems.  Note that you define the z extent of the simulation box for
-2d simulations when using the <A HREF = "create_box.html">create_box</A> or
-<A HREF = "read_data.html">read_data</A> commands.
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a per-atom array with 2 columns. In regular
-dynamic tessellation mode the first column is the Voronoi volume, the 
-second is the neighbor count, as described above (read above for the 
-output data in case the <I>occupation</I> keyword is specified). 
+2d simulations when using the <a class="reference internal" href="create_box.html"><em>create_box</em></a> or
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> commands.</p>
+</div>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a per-atom array with 2 columns. In regular
+dynamic tessellation mode the first column is the Voronoi volume, the
+second is the neighbor count, as described above (read above for the
+output data in case the <em>occupation</em> keyword is specified).
 These values can be accessed by any command that
-uses per-atom values from a compute as input.  See <A HREF = "Section_howto.html#howto_15">Section_howto
-15</A> for an overview of LAMMPS output
-options.
-</P>
-<P>The Voronoi cell volume will be in distance <A HREF = "units.html">units</A> cubed.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This compute is part of the VORONOI package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dump.html">dump custom</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+uses per-atom values from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section_howto 15</span></a> for an overview of LAMMPS output
+options.</p>
+<p>The Voronoi cell volume will be in distance <a class="reference internal" href="units.html"><em>units</em></a> cubed.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This compute is part of the VORONOI package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dump.html"><em>dump custom</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
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diff --git a/doc/compute_xrd.html b/doc/compute_xrd.html
index e69612ac17..52179cf86d 100644
--- a/doc/compute_xrd.html
+++ b/doc/compute_xrd.html
@@ -1,214 +1,390 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>compute xrd command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>compute ID group-ID xrd lambda type1 type2 ... typeN keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "compute.html">compute</A> command 
-
-<LI>xrd = style name of this compute command 
-
-<LI>lambda = wavelength of incident radiation (length units) 
-
-<LI>type1 type2 ... typeN = chemical symbol of each atom type (see valid options below) 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>2Theta</I> or <I>c</I> or <I>LP</I> or <I>manual</I> or <I>echo</I> 
-
-<PRE>  <I>2Theta</I> values = Min2Theta Max2Theta
-    Min2Theta,Max2Theta = minimum and maximum 2 theta range to explore 
+      
+      <div class="wy-nav-content">
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+      
+    <li>compute xrd command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="compute-xrd-command">
+<span id="index-0"></span><h1>compute xrd command<a class="headerlink" href="#compute-xrd-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute ID group-ID xrd lambda type1 type2 ... typeN keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="compute.html"><em>compute</em></a> command</li>
+<li>xrd = style name of this compute command</li>
+<li>lambda = wavelength of incident radiation (length units)</li>
+<li>type1 type2 ... typeN = chemical symbol of each atom type (see valid options below)</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>2Theta</em> or <em>c</em> or <em>LP</em> or <em>manual</em> or <em>echo</em></li>
+</ul>
+<pre class="literal-block">
+<em>2Theta</em> values = Min2Theta Max2Theta
+    Min2Theta,Max2Theta = minimum and maximum 2 theta range to explore
     (radians or degrees)
-  <I>c</I> values = c1 c2 c3
-    c1,c2,c3 = parameters to adjust the spacing of the reciprocal 
+  <em>c</em> values = c1 c2 c3
+    c1,c2,c3 = parameters to adjust the spacing of the reciprocal
                lattice nodes in the h, k, and l directions respectively
-  <I>LP</I> value = switch to apply Lorentz-polarization factor
+  <em>LP</em> value = switch to apply Lorentz-polarization factor
     0/1 = off/on
-  <I>manual</I> = flag to use manual spacing of reciprocal lattice points 
-             based on the values of the <I>c</I> parameters 
-  <I>echo</I> = flag to provide extra output for debugging purposes 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all xrd 1.541838 Al O 2Theta 0.087 0.87 c 1 1 1 LP 1 echo 
-compute 2 all xrd 1.541838 Al O 2Theta 10 100 c 0.05 0.05 0.05 LP 1 manual 
-</PRE>
-<PRE>fix 1 all ave/histo/weights 1 1 1 0.087 0.87 250 c_1[1] c_1[2] mode vector file Rad2Theta.xrd
-fix 2 all ave/histo/weights 1 1 1 10 100 250 c_2[1] c_2[2] mode vector file Deg2Theta.xrd 
-</PRE>
-<PRE>
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a computation that calculates x-ray diffraction intensity as described
-in <A HREF = "#Coleman">(Coleman)</A> on a mesh of reciprocal lattice nodes defined 
+  <em>manual</em> = flag to use manual spacing of reciprocal lattice points
+             based on the values of the <em>c</em> parameters
+  <em>echo</em> = flag to provide extra output for debugging purposes
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all xrd 1.541838 Al O 2Theta 0.087 0.87 c 1 1 1 LP 1 echo
+compute 2 all xrd 1.541838 Al O 2Theta 10 100 c 0.05 0.05 0.05 LP 1 manual
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all ave/histo/weights 1 1 1 0.087 0.87 250 c_1[1] c_1[2] mode vector file Rad2Theta.xrd
+fix 2 all ave/histo/weights 1 1 1 10 100 250 c_2[1] c_2[2] mode vector file Deg2Theta.xrd
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a computation that calculates x-ray diffraction intensity as described
+in <a class="reference internal" href="fix_saed_vtk.html#coleman"><span>(Coleman)</span></a> on a mesh of reciprocal lattice nodes defined
 by the entire simulation domain (or manually) using a simulated radiation
-of wavelength lambda. 
-</P>
-<P>The x-ray diffraction intensity, I, at each reciprocal lattice point, k, 
-is computed from the structure factor, F, using the equations:
-</P>
-<CENTER><IMG SRC = "Eqs/compute_xrd1.jpg">
-</CENTER>
-<CENTER><IMG SRC = "Eqs/compute_xrd2.jpg">
-</CENTER>
-<CENTER><IMG SRC = "Eqs/compute_xrd3.jpg">
-</CENTER>
-<CENTER><IMG SRC = "Eqs/compute_xrd4.jpg">
-</CENTER>
-<P>Here, K is the location of the reciprocal lattice node, rj is the 
-position of each atom, fj are atomic scattering factors, LP is the 
-Lorentz-polarization factor, and theta is the scattering angle of 
-diffraction.  The Lorentz-polarization factor can be turned off using 
-the optional <I>LP</I> keyword.
-</P>
-<P>Diffraction intensities are calculated on a three-dimensional mesh of 
-reciprocal lattice nodes. The mesh spacing is defined either (a) 
+of wavelength lambda.</p>
+<p>The x-ray diffraction intensity, I, at each reciprocal lattice point, k,
+is computed from the structure factor, F, using the equations:</p>
+<img alt="_images/compute_xrd1.jpg" class="align-center" src="_images/compute_xrd1.jpg" />
+<img alt="_images/compute_xrd2.jpg" class="align-center" src="_images/compute_xrd2.jpg" />
+<img alt="_images/compute_xrd3.jpg" class="align-center" src="_images/compute_xrd3.jpg" />
+<img alt="_images/compute_xrd4.jpg" class="align-center" src="_images/compute_xrd4.jpg" />
+<p>Here, K is the location of the reciprocal lattice node, rj is the
+position of each atom, fj are atomic scattering factors, LP is the
+Lorentz-polarization factor, and theta is the scattering angle of
+diffraction.  The Lorentz-polarization factor can be turned off using
+the optional <em>LP</em> keyword.</p>
+<p>Diffraction intensities are calculated on a three-dimensional mesh of
+reciprocal lattice nodes. The mesh spacing is defined either (a)
 by the entire simulation domain or (b) manually using selected values as
-shown in the 2D diagram below.
-</P>
-<CENTER><A HREF = "JPG/xrd_mesh.jpg"><IMG SRC = "JPG/xrd_mesh_small.jpg"></A>
-</CENTER>
-<P>For a mesh defined by the simulation domain, a rectilinear grid is
-constructed with spacing <I>c</I>*inv(A) along each reciprocal lattice
+shown in the 2D diagram below.</p>
+<a data-lightbox="group-default"
+                   href="_images/xrd_mesh.jpg"
+                   class=""
+                   title=""
+                   data-title=""
+                   ><img src="_images/xrd_mesh.jpg"
+                    class="align-center"
+                    width="25%"
+                    height="auto"
+                    alt=""/>
+                    </a><p>For a mesh defined by the simulation domain, a rectilinear grid is
+constructed with spacing <a href="#id1"><span class="problematic" id="id2">*</span></a>c**inv(A) along each reciprocal lattice
 axis. Where A are the vectors corresponding to the edges of the
 simulation cell. If one or two directions has non-periodic boundary
 conditions, then the spacing in these directions is defined from the
 average of the (inversed) box lengths with periodic boundary conditions.
 Meshes defined by the simulation domain must contain at least one periodic
-boundary.
-</P>
-<P>If the <I>manual</I> flag is included, the mesh of reciprocal lattice nodes
-will defined using the <I>c</I> values for the spacing along each
+boundary.</p>
+<p>If the <em>manual</em> flag is included, the mesh of reciprocal lattice nodes
+will defined using the <em>c</em> values for the spacing along each
 reciprocal lattice axis. Note that manual mapping of the reciprocal
 space mesh is good for comparing diffraction results from multiple
 simulations; however it can reduce the likelihood that Bragg
-reflections will be satisfied unless small spacing parameters (< 0.05
+reflections will be satisfied unless small spacing parameters (&lt; 0.05
 Angstrom^(-1)) are implemented.  Meshes with manual spacing do not
-require a periodic boundary.
-</P>
-<P>The limits of the reciprocal lattice mesh are determined by range of
-scattering angles explored.  The <I>2Theta</I> parameters allows the user
+require a periodic boundary.</p>
+<p>The limits of the reciprocal lattice mesh are determined by range of
+scattering angles explored.  The <em>2Theta</em> parameters allows the user
 to reduce the scattering angle range to only the region of interest
-which reduces the cost of the computation.
-</P>
-<P>The atomic scattering factors, fj, accounts for the reduction in
+which reduces the cost of the computation.</p>
+<p>The atomic scattering factors, fj, accounts for the reduction in
 diffraction intensity due to Compton scattering.  Compute xrd uses
 analytical approximations of the atomic scattering factors that vary
 for each atom type (type1 type2 ... typeN) and angle of diffraction.
 The analytic approximation is computed using the formula
-<A HREF = "#Colliex">(Colliex)</A>:
-</P>
-<CENTER><IMG SRC = "Eqs/compute_xrd5.jpg">
-</CENTER>
-<P>Coefficients parameterized by <A HREF = "#Peng">(Peng)</A> are assigned for each 
-atom type designating the chemical symbol and charge of each atom 
-type. Valid chemical symbols for compute xrd are:
-</P>
-<P>         H:    He1-:      He:      Li:    Li1+:
-        Be:    Be2+:       B:       C:    Cval:
-         N:       O:     O1-:       F:     F1-:
-        Ne:      Na:    Na1+:      Mg:    Mg2+:
-        Al:    Al3+:      Si:    Sival:   Si4+:
-         P:       S:      Cl:    Cl1-:      Ar:
-         K:      Ca:    Ca2+:      Sc:    Sc3+:
-        Ti:    Ti2+:    Ti3+:    Ti4+:       V:
-       V2+:     V3+:     V5+:      Cr:    Cr2+:
-      Cr3+:      Mn:    Mn2+:    Mn3+:    Mn4+:
-        Fe:    Fe2+:    Fe3+:      Co:    Co2+:
-        Co:      Ni:    Ni2+:    Ni3+:      Cu:
-      Cu1+:    Cu2+:      Zn:    Zn2+:      Ga:
-      Ga3+:      Ge:    Ge4+:      As:      Se:
-        Br:    Br1-:      Kr:      Rb:    Rb1+:
-        Sr:    Sr2+:       Y:     Y3+:      Zr:
-      Zr4+:      Nb:    Nb3+:    Nb5+:      Mo:
-      Mo3+:    Mo5+:    Mo6+:      Tc:      Ru:
-      Ru3+:    Ru4+:      Rh:    Rh3+:    Rh4+:
-        Pd:    Pd2+:    Pd4+:      Ag:    Ag1+:
-      Ag2+:      Cd:    Cd2+:      In:    In3+:
-        Sn:    Sn2+:    Sn4+:      Sb:    Sb3+:
-      Sb5+:      Te:       I:     I1-:      Xe:
-        Cs:    Cs1+:      Ba:    Ba2+:      La:
-      La3+:      Ce:    Ce3+:    Ce4+:      Pr:
-      Pr3+:    Pr4+:      Nd:    Nd3+:      Pm:
-      Pm3+:      Sm:    Sm3+:      Eu:    Eu2+:
-      Eu3+:      Gd:    Gd3+:      Tb:    Tb3+:
-        Dy:    Dy3+:      Ho:    Ho3+:      Er:
-      Er3+:      Tm:    Tm3+:      Yb:    Yb2+:
-      Yb3+:      Lu:    Lu3+:      Hf:    Hf4+:
-        Ta:    Ta5+:       W:     W6+:      Re:
-        Os:    Os4+:      Ir:    Ir3+:    Ir4+:
-        Pt:    Pt2+:    Pt4+:      Au:    Au1+:
-      Au3+:      Hg:    Hg1+:    Hg2+:      Tl:
-      Tl1+:    Tl3+:      Pb:    Pb2+:    Pb4+:
-        Bi:    Bi3+:    Bi5+:      Po:      At:
-        Rn:      Fr:      Ra:    Ra2+:      Ac:
-      Ac3+:      Th:    Th4+:      Pa:       U:
-       U3+:     U4+:     U6+:      Np:    Np3+:
-      Np4+:    Np6+:      Pu:    Pu3+:    Pu4+:
-      Pu6+:      Am:      Cm:      Bk:      Cf:tb(c=5,s=:)
-</P>
-<P>If the <I>echo</I> keyword is specified, compute xrd will provide extra 
-reporting information to the screen.  
-</P>
-<P><B>Output info:</B>
-</P>
-<P>This compute calculates a global array.  The number of rows in the 
-array is the number of reciprocal lattice nodes that are explored 
-which by the mesh.  The global array has 2 columns.  
-</P>
-<P>The first column contains the diffraction angle in the units (radians
-or degrees) provided with the <I>2Theta</I> values. The second column contains 
-the computed diffraction intensities as described above.
-</P>
-<P>The array can be accessed by any command that uses global values
-from a compute as input.  See <A HREF = "Section_howto.html#howto_15">this section</A> for an overview of LAMMPS output
-options.
-</P>
-<P>All array values calculated by this compute are "intensive".  
-</P>
-<P><B>Restrictions:</B> 
-</P>
-<P>The compute_xrd command does not work for triclinic cells. 
-</P>
-<P><B>Related commands:</B> 
-</P>
-<P><A HREF = "fix_ave_histo.html">fix ave/histo</A>,
-<A HREF = "compute_saed.html">compute saed</A>
-</P>
-<P><B>Default:</B> 
-</P>
-<P>The option defaults are 2Theta = 1 179 (degrees), c = 1 1 1, LP = 1,
-no manual flag, no echo flag.
-</P>
-<HR>
+<a class="reference internal" href="#colliex"><span>(Colliex)</span></a>:</p>
+<img alt="_images/compute_xrd5.jpg" class="align-center" src="_images/compute_xrd5.jpg" />
+<p>Coefficients parameterized by <a class="reference internal" href="#peng"><span>(Peng)</span></a> are assigned for each
+atom type designating the chemical symbol and charge of each atom
+type. Valid chemical symbols for compute xrd are:</p>
+<dl class="docutils">
+<dt>H:    He1-:      He:      Li:    Li1+:</dt>
+<dd><blockquote class="first">
+<div><blockquote>
+<div><dl class="docutils">
+<dt>Be:    Be2+:       B:       C:    Cval:</dt>
+<dd>N:       O:     O1-:       F:     F1-:</dd>
+</dl>
+<p>Ne:      Na:    Na1+:      Mg:    Mg2+:
+Al:    Al3+:      Si:    Sival:   Si4+:</p>
+<blockquote>
+<div>P:       S:      Cl:    Cl1-:      Ar:
+K:      Ca:    Ca2+:      Sc:    Sc3+:</div></blockquote>
+<p>Ti:    Ti2+:    Ti3+:    Ti4+:       V:</p>
+</div></blockquote>
+<p>V2+:     V3+:     V5+:      Cr:    Cr2+:</p>
+</div></blockquote>
+<dl class="docutils">
+<dt>Cr3+:      Mn:    Mn2+:    Mn3+:    Mn4+:</dt>
+<dd>Fe:    Fe2+:    Fe3+:      Co:    Co2+:
+Co:      Ni:    Ni2+:    Ni3+:      Cu:</dd>
+</dl>
+<p>Cu1+:    Cu2+:      Zn:    Zn2+:      Ga:
+Ga3+:      Ge:    Ge4+:      As:      Se:</p>
+<blockquote>
+<div>Br:    Br1-:      Kr:      Rb:    Rb1+:
+Sr:    Sr2+:       Y:     Y3+:      Zr:</div></blockquote>
+<p>Zr4+:      Nb:    Nb3+:    Nb5+:      Mo:
+Mo3+:    Mo5+:    Mo6+:      Tc:      Ru:
+Ru3+:    Ru4+:      Rh:    Rh3+:    Rh4+:</p>
+<blockquote>
+<div>Pd:    Pd2+:    Pd4+:      Ag:    Ag1+:</div></blockquote>
+<dl class="docutils">
+<dt>Ag2+:      Cd:    Cd2+:      In:    In3+:</dt>
+<dd>Sn:    Sn2+:    Sn4+:      Sb:    Sb3+:</dd>
+<dt>Sb5+:      Te:       I:     I1-:      Xe:</dt>
+<dd>Cs:    Cs1+:      Ba:    Ba2+:      La:</dd>
+</dl>
+<p>La3+:      Ce:    Ce3+:    Ce4+:      Pr:
+Pr3+:    Pr4+:      Nd:    Nd3+:      Pm:
+Pm3+:      Sm:    Sm3+:      Eu:    Eu2+:
+Eu3+:      Gd:    Gd3+:      Tb:    Tb3+:</p>
+<blockquote>
+<div>Dy:    Dy3+:      Ho:    Ho3+:      Er:</div></blockquote>
+<p>Er3+:      Tm:    Tm3+:      Yb:    Yb2+:
+Yb3+:      Lu:    Lu3+:      Hf:    Hf4+:</p>
+<blockquote>
+<div>Ta:    Ta5+:       W:     W6+:      Re:
+Os:    Os4+:      Ir:    Ir3+:    Ir4+:
+Pt:    Pt2+:    Pt4+:      Au:    Au1+:</div></blockquote>
+<p>Au3+:      Hg:    Hg1+:    Hg2+:      Tl:
+Tl1+:    Tl3+:      Pb:    Pb2+:    Pb4+:</p>
+<blockquote>
+<div>Bi:    Bi3+:    Bi5+:      Po:      At:
+Rn:      Fr:      Ra:    Ra2+:      Ac:</div></blockquote>
+<dl class="docutils">
+<dt>Ac3+:      Th:    Th4+:      Pa:       U:</dt>
+<dd>U3+:     U4+:     U6+:      Np:    Np3+:</dd>
+</dl>
+<p class="last">Np4+:    Np6+:      Pu:    Pu3+:    Pu4+:
+Pu6+:      Am:      Cm:      Bk:      Cf:tb(c=5,s=:)</p>
+</dd>
+</dl>
+<p>If the <em>echo</em> keyword is specified, compute xrd will provide extra
+reporting information to the screen.</p>
+<p><strong>Output info:</strong></p>
+<p>This compute calculates a global array.  The number of rows in the
+array is the number of reciprocal lattice nodes that are explored
+which by the mesh.  The global array has 2 columns.</p>
+<p>The first column contains the diffraction angle in the units (radians
+or degrees) provided with the <em>2Theta</em> values. The second column contains
+the computed diffraction intensities as described above.</p>
+<p>The array can be accessed by any command that uses global values
+from a compute as input.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>this section</span></a> for an overview of LAMMPS output
+options.</p>
+<p>All array values calculated by this compute are &#8220;intensive&#8221;.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>The compute_xrd command does not work for triclinic cells.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a>,
+<a class="reference internal" href="compute_saed.html"><em>compute saed</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are 2Theta = 1 179 (degrees), c = 1 1 1, LP = 1,
+no manual flag, no echo flag.</p>
+<hr class="docutils" />
+<p id="coleman"><strong>(Coleman)</strong> Coleman, Spearot, Capolungo, MSMSE, 21, 055020
+(2013).</p>
+<p id="colliex"><strong>(Colliex)</strong> Colliex et al. International Tables for Crystallography
+Volume C: Mathematical and Chemical Tables, 249-429 (2004).</p>
+<p id="peng"><strong>(Peng)</strong> Peng, Ren, Dudarev, Whelan, Acta Crystallogr. A, 52, 257-76
+(1996).</p>
+</div>
+</div>
 
-<A NAME = "Coleman"></A>
 
-<P><B>(Coleman)</B> Coleman, Spearot, Capolungo, MSMSE, 21, 055020
-(2013).
-</P>
-<A NAME = "Colliex"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Colliex)</B> Colliex et al. International Tables for Crystallography 
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-
-
-<HR>
-
-<H3>create_atoms command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>create_atoms type style args keyword values ... 
-</PRE>
-<UL><LI>type = atom type (1-Ntypes) of atoms to create (offset for molecule creation) 
-
-<LI>style = <I>box</I> or <I>region</I> or <I>single</I> or <I>random</I> 
-
-<PRE>  <I>box</I> args = none
-  <I>region</I> args = region-ID
+      
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+      
+    <li>create_atoms command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="create-atoms-command">
+<span id="index-0"></span><h1>create_atoms command<a class="headerlink" href="#create-atoms-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>create_atoms type style args keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>type = atom type (1-Ntypes) of atoms to create (offset for molecule creation)</li>
+<li>style = <em>box</em> or <em>region</em> or <em>single</em> or <em>random</em></li>
+</ul>
+<pre class="literal-block">
+<em>box</em> args = none
+  <em>region</em> args = region-ID
     region-ID = particles will only be created if contained in the region
-  <I>single</I> args = x y z
+  <em>single</em> args = x y z
     x,y,z = coordinates of a single particle (distance units)
-  <I>random</I> args = N seed region-ID
+  <em>random</em> args = N seed region-ID
     N = number of particles to create
     seed = random # seed (positive integer)
-    region-ID = create atoms within this region, use NULL for entire simulation box 
-</PRE>
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>mol</I> or <I>basis</I> or <I>remap</I> or <I>var</I> or <I>set</I> or <I>units</I> 
-
-<PRE>  <I>mol</I> value = template-ID seed
-    template-ID = ID of molecule template specified in a separate <A HREF = "molecule.html">molecule</A> command
+    region-ID = create atoms within this region, use NULL for entire simulation box
+</pre>
+<ul class="simple">
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>mol</em> or <em>basis</em> or <em>remap</em> or <em>var</em> or <em>set</em> or <em>units</em></li>
+</ul>
+<pre class="literal-block">
+<em>mol</em> value = template-ID seed
+    template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><em>molecule</em></a> command
     seed = random # seed (positive integer)
-  <I>basis</I> values = M itype
+  <em>basis</em> values = M itype
     M = which basis atom
     itype = atom type (1-N) to assign to this basis atom
-  <I>remap</I> value = <I>yes</I> or <I>no</I>
-  <I>var</I> value = name = variable name to evaluate for test of atom creation
-  <I>set</I> values = dim vname
-    dim = <I>x</I> or <I>y</I> or <I>z</I>
+  <em>remap</em> value = <em>yes</em> or <em>no</em>
+  <em>var</em> value = name = variable name to evaluate for test of atom creation
+  <em>set</em> values = dim vname
+    dim = <em>x</em> or <em>y</em> or <em>z</em>
     name = name of variable to set with x,y,z atom position
-  <I>rotate</I> values = Rx Ry Rz theta
+  <em>rotate</em> values = Rx Ry Rz theta
     Rx,Ry,Rz = rotation vector for single molecule
     theta = rotation angle for single molecule (degrees)
-  <I>units</I> value = <I>lattice</I> or <I>box</I>
-    <I>lattice</I> = the geometry is defined in lattice units
-    <I>box</I> = the geometry is defined in simulation box units 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>create_atoms 1 box
+  <em>units</em> value = <em>lattice</em> or <em>box</em>
+    <em>lattice</em> = the geometry is defined in lattice units
+    <em>box</em> = the geometry is defined in simulation box units
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>create_atoms 1 box
 create_atoms 3 region regsphere basis 2 3
-create_atoms 3 single 0 0 5 
-create_atoms 1 box var v set x xpos set y ypos 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This command creates atoms (or molecules) on a lattice, or a single
+create_atoms 3 single 0 0 5
+create_atoms 1 box var v set x xpos set y ypos
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command creates atoms (or molecules) on a lattice, or a single
 atom (or molecule), or a random collection of atoms (or molecules), as
 an alternative to reading in their coordinates explicitly via a
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
 command.  A simulation box must already exist, which is typically
-created via the <A HREF = "create_box.html">create_box</A> command.  Before using
+created via the <a class="reference internal" href="create_box.html"><em>create_box</em></a> command.  Before using
 this command, a lattice must also be defined using the
-<A HREF = "lattice.html">lattice</A> command, unless you specify the <I>single</I> style
-with units = box or the <I>random</I> style.  For the remainder of this doc
-page, a created atom or molecule is referred to as a "particle".
-</P>
-<P>If created particles are individual atoms, they are assigned the
-specified atom <I>type</I>, though this can be altered via the <I>basis</I>
+<a class="reference internal" href="lattice.html"><em>lattice</em></a> command, unless you specify the <em>single</em> style
+with units = box or the <em>random</em> style.  For the remainder of this doc
+page, a created atom or molecule is referred to as a &#8220;particle&#8221;.</p>
+<p>If created particles are individual atoms, they are assigned the
+specified atom <em>type</em>, though this can be altered via the <em>basis</em>
 keyword as discussed below.  If molecules are being created, the type
 of each atom in the created molecule is specified in the file read by
-the <A HREF = "molecule.html">molecule</A> command, and those values are added to
-the specified atom <I>type</I>.  E.g. if <I>type</I> = 2, and the file specifies
+the <a class="reference internal" href="molecule.html"><em>molecule</em></a> command, and those values are added to
+the specified atom <em>type</em>.  E.g. if <em>type</em> = 2, and the file specifies
 atom types 1,2,3, then each created molecule will have atom types
-3,4,5.
-</P>
-<P>For the <I>box</I> style, the create_atoms command fills the entire
+3,4,5.</p>
+<p>For the <em>box</em> style, the create_atoms command fills the entire
 simulation box with particles on the lattice.  If your simulation box
 is periodic, you should insure its size is a multiple of the lattice
 spacings, to avoid unwanted atom overlaps at the box boundaries.  If
 your box is periodic and a multiple of the lattice spacing in a
 particular dimension, LAMMPS is careful to put exactly one particle at
-the boundary (on either side of the box), not zero or two.
-</P>
-<P>For the <I>region</I> style, a geometric volume is filled with particles on
+the boundary (on either side of the box), not zero or two.</p>
+<p>For the <em>region</em> style, a geometric volume is filled with particles on
 the lattice.  This volume what is inside the simulation box and is
-also consistent with the region volume.  See the <A HREF = "region.html">region</A>
+also consistent with the region volume.  See the <a class="reference internal" href="region.html"><em>region</em></a>
 command for details.  Note that a region can be specified so that its
-"volume" is either inside or outside a geometric boundary.  Also note
+&#8220;volume&#8221; is either inside or outside a geometric boundary.  Also note
 that if your region is the same size as a periodic simulation box (in
 some dimension), LAMMPS does not implement the same logic described
-above as for the <I>box</I> style, to insure exactly one particle at
+above as for the <em>box</em> style, to insure exactly one particle at
 periodic boundaries.  if this is what you desire, you should either
-use the <I>box</I> style, or tweak the region size to get precisely the
-particles you want.
-</P>
-<P>For the <I>single</I> style, a single particle is added to the system at
+use the <em>box</em> style, or tweak the region size to get precisely the
+particles you want.</p>
+<p>For the <em>single</em> style, a single particle is added to the system at
 the specified coordinates.  This can be useful for debugging purposes
 or to create a tiny system with a handful of particles at specified
-positions.
-</P>
-<P>For the <I>random</I> style, N particles are added to the system at
+positions.</p>
+<p>For the <em>random</em> style, N particles are added to the system at
 randomly generated coordinates, which can be useful for generating an
 amorphous system.  The particles are created one by one using the
-speficied random number <I>seed</I>, resulting in the same set of particles
+speficied random number <em>seed</em>, resulting in the same set of particles
 coordinates, independent of how many processors are being used in the
-simulation.  If the <I>region-ID</I> argument is specified as NULL, then
+simulation.  If the <em>region-ID</em> argument is specified as NULL, then
 the created particles will be anywhere in the simulation box.  If a
-<I>region-ID</I> is specified, a geometric volume is filled which is both
+<em>region-ID</em> is specified, a geometric volume is filled which is both
 inside the simulation box and is also consistent with the region
-volume.  See the <A HREF = "region.html">region</A> command for details.  Note that
-a region can be specified so that its "volume" is either inside or
-outside a geometric boundary.
-</P>
-<P>IMPORTANT NOTE: Particles generated by the <I>random</I> style will
+volume.  See the <a class="reference internal" href="region.html"><em>region</em></a> command for details.  Note that
+a region can be specified so that its &#8220;volume&#8221; is either inside or
+outside a geometric boundary.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Particles generated by the <em>random</em> style will
 typically be highly overlapped which will cause many interatomic
 potentials to compute large energies and forces.  Thus you should
-either perform an <A HREF = "minimize.html">energy minimization</A> or run dynamics
-with <A HREF = "fix_nve_limit.html">fix nve/limit</A> to equilibrate such a system,
-before running normal dynamics.
-</P>
-<P>Note that this command adds particles to those that already exist.
+either perform an <a class="reference internal" href="minimize.html"><em>energy minimization</em></a> or run dynamics
+with <a class="reference internal" href="fix_nve_limit.html"><em>fix nve/limit</em></a> to equilibrate such a system,
+before running normal dynamics.</p>
+</div>
+<p>Note that this command adds particles to those that already exist.
 This means it can be used to add particles to a system previously read
 in from a data or restart file.  Or the create_atoms command can be
 used multiple times, to add multiple sets of particles to the
 simulation.  For example, grain boundaries can be created, by
-interleaving create_atoms with <A HREF = "lattice.html">lattice</A> commands
+interleaving create_atoms with <a class="reference internal" href="lattice.html"><em>lattice</em></a> commands
 specifying different orientations.  By using the create_atoms command
-in conjunction with the <A HREF = "delete_atoms.html">delete_atoms</A> command,
+in conjunction with the <a class="reference internal" href="delete_atoms.html"><em>delete_atoms</em></a> command,
 reasonably complex geometries can be created, or a protein can be
-solvated with a surrounding box of water molecules.
-</P>
-<P>In all these cases, care should be taken to insure that new atoms do
+solvated with a surrounding box of water molecules.</p>
+<p>In all these cases, care should be taken to insure that new atoms do
 not overlap existing atoms inappropriately, especially if molecules
-are being added.  The <A HREF = "delete_atoms.html">delete_atoms</A> command can be
-used to remove overlapping atoms or molecules.
-</P>
-<HR>
-
-<P>Individual atoms are inserted by this command, unless the <I>mol</I>
-keyword is used.  It specifies a <I>template-ID</I> previously defined
-using the <A HREF = "molecule.html">molecule</A> command, which reads a file that
+are being added.  The <a class="reference internal" href="delete_atoms.html"><em>delete_atoms</em></a> command can be
+used to remove overlapping atoms or molecules.</p>
+<hr class="docutils" />
+<p>Individual atoms are inserted by this command, unless the <em>mol</em>
+keyword is used.  It specifies a <em>template-ID</em> previously defined
+using the <a class="reference internal" href="molecule.html"><em>molecule</em></a> command, which reads a file that
 defines the molecule.  The coordinates, atom types, charges, etc, as
 well as any bond/angle/etc and special neighbor information for the
 molecule can be specified in the molecule file.  See the
-<A HREF = "molecule.html">molecule</A> command for details.  The only settings
+<a class="reference internal" href="molecule.html"><em>molecule</em></a> command for details.  The only settings
 required to be in this file are the coordinates and types of atoms in
-the molecule.
-</P>
-<P>Using a lattice to add molecules, e.g. via the <I>box</I> or <I>region</I> or
-<I>single</I> styles, is exactly the same as adding atoms on lattice
+the molecule.</p>
+<p>Using a lattice to add molecules, e.g. via the <em>box</em> or <em>region</em> or
+<em>single</em> styles, is exactly the same as adding atoms on lattice
 points, except that entire molecules are added at each point, i.e. on
 the point defined by each basis atom in the unit cell as it tiles the
 simulation box or region.  This is done by placing the geometric
 center of the molecule at the lattice point, and giving the molecule a
-random orientation about the point.  The random <I>seed</I> specified with
-the <I>mol</I> keyword is used for this operation, and the random numbers
+random orientation about the point.  The random <em>seed</em> specified with
+the <em>mol</em> keyword is used for this operation, and the random numbers
 generated by each processor are different.  This means the coordinates
 of individual atoms (in the molecules) will be different when running
 on different numbers of processors, unlike when atoms are being
-created in parallel.
-</P>
-<P>Also note that because of the random rotations, it may be important to
+created in parallel.</p>
+<p>Also note that because of the random rotations, it may be important to
 use a lattice with a large enough spacing that adjacent molecules will
-not overlap, regardless of their relative orientations.
-</P>
-<P>IMPORTANT NOTE: If the <A HREF = "create_box.html">create_box</A> command is used to
+not overlap, regardless of their relative orientations.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If the <a class="reference internal" href="create_box.html"><em>create_box</em></a> command is used to
 create the simulation box, followed by the create_atoms command with
-its <I>mol</I> option for adding molecules, then you typically need to use
-the optional keywords allowed by the <A HREF = "create_box.html">create_box</A>
+its <em>mol</em> option for adding molecules, then you typically need to use
+the optional keywords allowed by the <a class="reference internal" href="create_box.html"><em>create_box</em></a>
 command for extra bonds (angles,etc) or extra special neighbors.  This
-is because by default, the <A HREF = "create_box.html">create_box</A> command sets
-up a non-molecular system which doesn't allow molecules to be added.
-</P>
-<HR>
-
-<P>This is the meaning of the other allowed keywords.
-</P>
-<P>The <I>basis</I> keyword is only used when atoms (not molecules) are being
+is because by default, the <a class="reference internal" href="create_box.html"><em>create_box</em></a> command sets
+up a non-molecular system which doesn&#8217;t allow molecules to be added.</p>
+</div>
+<hr class="docutils" />
+<p>This is the meaning of the other allowed keywords.</p>
+<p>The <em>basis</em> keyword is only used when atoms (not molecules) are being
 created.  It specifies an atom type that will be assigned to specific
-basis atoms as they are created.  See the <A HREF = "lattice.html">lattice</A>
+basis atoms as they are created.  See the <a class="reference internal" href="lattice.html"><em>lattice</em></a>
 command for specifics on how basis atoms are defined for the unit cell
 of the lattice.  By default, all created atoms are assigned the
-argument <I>type</I> as their atom type.
-</P>
-<P>The <I>remap</I> keyword only applies to the <I>single</I> style.  If it is set
-to <I>yes</I>, then if the specified position is outside the simulation
+argument <em>type</em> as their atom type.</p>
+<p>The <em>remap</em> keyword only applies to the <em>single</em> style.  If it is set
+to <em>yes</em>, then if the specified position is outside the simulation
 box, it will mapped back into the box, assuming the relevant
-dimensions are periodic.  If it is set to <I>no</I>, no remapping is done
-and no particle is created if its position is outside the box.
-</P>
-<P>The <I>var</I> and <I>set</I> keywords can be used to provide a criterion for
+dimensions are periodic.  If it is set to <em>no</em>, no remapping is done
+and no particle is created if its position is outside the box.</p>
+<p>The <em>var</em> and <em>set</em> keywords can be used to provide a criterion for
 accepting or rejecting the addition of an individual atom, based on
-its coordinates.  The <I>vname</I> specified for the <I>var</I> keyword is the
-name of an <A HREF = "variable.html">equal-style variable</A> which should evaluate
+its coordinates.  The <em>vname</em> specified for the <em>var</em> keyword is the
+name of an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> which should evaluate
 to a zero or non-zero value based on one or two or three variables
 which will store the x, y, or z coordinates of an atom (one variable
-per coordinate).  These other variables must be <A HREF = "variable.html">equal-style
-variables</A> defined in the input script, but their
-formula can by anything.  The <I>set</I> keyword is used to identify the
+per coordinate).  These other variables must be <a class="reference internal" href="variable.html"><em>equal-style variables</em></a> defined in the input script, but their
+formula can by anything.  The <em>set</em> keyword is used to identify the
 names of these other variables, one variable for the x-coordinate of a
-created atom, one for y, and one for z.
-</P>
-<P>When an atom is created, its x, y, or z coordinates override the
-formula for any <I>set</I> variable that is defined.  The <I>var</I> variable is
+created atom, one for y, and one for z.</p>
+<p>When an atom is created, its x, y, or z coordinates override the
+formula for any <em>set</em> variable that is defined.  The <em>var</em> variable is
 then evaluated.  If the returned value is 0.0, the atom is not
 created.  If it is non-zero, the atom is created.  After all atoms are
-created, the formulas defined for all of the <I>set</I> variables are
-restored to their original strings.
-</P>
-<P>As an example, these commands can be used in a 2d simulation, to
-create a sinusoidal surface.  Note that the surface is "rough" due to
-individual lattice points being "above" or "below" the mathematical
+created, the formulas defined for all of the <em>set</em> variables are
+restored to their original strings.</p>
+<p>As an example, these commands can be used in a 2d simulation, to
+create a sinusoidal surface.  Note that the surface is &#8220;rough&#8221; due to
+individual lattice points being &#8220;above&#8221; or &#8220;below&#8221; the mathematical
 expression for the sinusoidal curve.  If a finer lattice were used,
-the sinusoid would appear to be "smoother".  Also note the use of the
-"xlat" and "ylat" <A HREF = "thermo_style.html">thermo_style</A> keywords which
+the sinusoid would appear to be &#8220;smoother&#8221;.  Also note the use of the
+&#8220;xlat&#8221; and &#8220;ylat&#8221; <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> keywords which
 converts lattice spacings to distance.  Click on the image for a
-larger version.
-</P>
-<PRE>variable        x equal 100
+larger version.</p>
+<div class="highlight-python"><div class="highlight"><pre>variable        x equal 100
 variable        y equal 25
-lattice		hex 0.8442
-region		box block 0 $x 0 $y -0.5 0.5
-create_box	1 box 
-</PRE>
-<PRE>variable        xx equal 0.0
+lattice              hex 0.8442
+region               box block 0 $x 0 $y -0.5 0.5
+create_box   1 box
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>variable        xx equal 0.0
 variable        yy equal 0.0
-variable        v equal "(0.2*v_y*ylat * cos(v_xx/xlat * 2.0*PI*4.0/v_x) + 0.5*v_y*ylat - v_yy) > 0.0"
-create_atoms	1 box var v set x xx set y yy 
-</PRE>
-<CENTER><A HREF = "JPG/sinusoid.jpg"><IMG SRC = "JPG/sinusoid_small.jpg"></A>
-</CENTER>
-<P>The <I>rotate</I> keyword can be used with the <I>single</I> style, when adding
+variable        v equal &quot;(0.2*v_y*ylat * cos(v_xx/xlat * 2.0*PI*4.0/v_x) + 0.5*v_y*ylat - v_yy) &gt; 0.0&quot;
+create_atoms 1 box var v set x xx set y yy
+</pre></div>
+</div>
+<a data-lightbox="group-default"
+                   href="_images/sinusoid.jpg"
+                   class=""
+                   title=""
+                   data-title=""
+                   ><img src="_images/sinusoid.jpg"
+                    class="align-center"
+                    width="25%"
+                    height="auto"
+                    alt=""/>
+                    </a><p>The <em>rotate</em> keyword can be used with the <em>single</em> style, when adding
 a single molecule to specify the orientation at which the molecule is
 inserted.  The axis of rotation is determined by the rotation vector
 (Rx,Ry,Rz) that goes through the insertion point.  The specified
-<I>theta</I> determines the angle of rotation around that axis.  Note that
+<em>theta</em> determines the angle of rotation around that axis.  Note that
 the direction of rotation for the atoms around the rotation axis is
-consistent with the right-hand rule: if your right-hand's thumb points
-along <I>R</I>, then your fingers wrap around the axis in the direction of
-rotation.
-</P>
-<P>The <I>units</I> keyword determines the meaning of the distance units used
-to specify the coordinates of the one particle created by the <I>single</I>
-style.  A <I>box</I> value selects standard distance units as defined by
-the <A HREF = "units.html">units</A> command, e.g. Angstroms for units = real or
-metal.  A <I>lattice</I> value means the distance units are in lattice
-spacings.
-</P>
-<HR>
-
-<P>Atom IDs are assigned to created atoms in the following way.  The
+consistent with the right-hand rule: if your right-hand&#8217;s thumb points
+along <em>R</em>, then your fingers wrap around the axis in the direction of
+rotation.</p>
+<p>The <em>units</em> keyword determines the meaning of the distance units used
+to specify the coordinates of the one particle created by the <em>single</em>
+style.  A <em>box</em> value selects standard distance units as defined by
+the <a class="reference internal" href="units.html"><em>units</em></a> command, e.g. Angstroms for units = real or
+metal.  A <em>lattice</em> value means the distance units are in lattice
+spacings.</p>
+<hr class="docutils" />
+<p>Atom IDs are assigned to created atoms in the following way.  The
 collection of created atoms are assigned consecutive IDs that start
 immediately following the largest atom ID existing before the
 create_atoms command was invoked.  When a simulation is performed on
 different numbers of processors, there is no guarantee a particular
 created atom will be assigned the same ID.  If molecules are being
 created, molecule IDs are assigned to created molecules in a similar
-fashion.
-</P>
-<P>Aside from their ID, atom type, and xyz position, other properties of
+fashion.</p>
+<p>Aside from their ID, atom type, and xyz position, other properties of
 created atoms are set to default values, depending on which quantities
-are defined by the chosen <A HREF = "atom_style.html">atom style</A>.  See the <A HREF = "atom_style.html">atom
-style</A> command for more details.  See the
-<A HREF = "set.html">set</A> and <A HREF = "velocity.html">velocity</A> commands for info on how
-to change these values.
-</P>
-<UL><LI>charge = 0.0
-<LI>dipole moment magnitude = 0.0
-<LI>diameter = 1.0
-<LI>shape = 0.0 0.0 0.0
-<LI>density = 1.0
-<LI>volume = 1.0
-<LI>velocity = 0.0 0.0 0.0
-<LI>angular velocity = 0.0 0.0 0.0
-<LI>angular momentum = 0.0 0.0 0.0
-<LI>quaternion = (1,0,0,0)
-<LI>bonds, angles, dihedrals, impropers = none 
-</UL>
-<P>If molecules are being created, these defaults can be overridden by
-values specified in the file read by the <A HREF = "molecule.html">molecule</A>
+are defined by the chosen <a class="reference internal" href="atom_style.html"><em>atom style</em></a>.  See the <a class="reference internal" href="atom_style.html"><em>atom style</em></a> command for more details.  See the
+<a class="reference internal" href="set.html"><em>set</em></a> and <a class="reference internal" href="velocity.html"><em>velocity</em></a> commands for info on how
+to change these values.</p>
+<ul class="simple">
+<li>charge = 0.0</li>
+<li>dipole moment magnitude = 0.0</li>
+<li>diameter = 1.0</li>
+<li>shape = 0.0 0.0 0.0</li>
+<li>density = 1.0</li>
+<li>volume = 1.0</li>
+<li>velocity = 0.0 0.0 0.0</li>
+<li>angular velocity = 0.0 0.0 0.0</li>
+<li>angular momentum = 0.0 0.0 0.0</li>
+<li>quaternion = (1,0,0,0)</li>
+<li>bonds, angles, dihedrals, impropers = none</li>
+</ul>
+<p>If molecules are being created, these defaults can be overridden by
+values specified in the file read by the <a class="reference internal" href="molecule.html"><em>molecule</em></a>
 command.  E.g. the file typically defines bonds (angles,etc) between
-atoms in the molecule, and can optionally define charges on each atom.
-</P>
-<P>Note that the <I>sphere</I> atom style sets the default particle diameter
+atoms in the molecule, and can optionally define charges on each atom.</p>
+<p>Note that the <em>sphere</em> atom style sets the default particle diameter
 to 1.0 as well as the density.  This means the mass for the particle
-is not 1.0, but is PI/6 * diameter^3 = 0.5236.
-</P>
-<P>Note that the <I>ellipsoid</I> atom style sets the default particle shape
+is not 1.0, but is PI/6 * diameter^3 = 0.5236.</p>
+<p>Note that the <em>ellipsoid</em> atom style sets the default particle shape
 to (0.0 0.0 0.0) and the density to 1.0 which means it is a point
-particle, not an ellipsoid, and has a mass of 1.0.
-</P>
-<P>Note that the <I>peri</I> style sets the default volume and density to 1.0
-and thus also set the mass for the particle to 1.0.
-</P>
-<P>The <A HREF = "set.html">set</A> command can be used to override many of these
-default settings.
-</P>
-<HR>
+particle, not an ellipsoid, and has a mass of 1.0.</p>
+<p>Note that the <em>peri</em> style sets the default volume and density to 1.0
+and thus also set the mass for the particle to 1.0.</p>
+<p>The <a class="reference internal" href="set.html"><em>set</em></a> command can be used to override many of these
+default settings.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>An <a class="reference internal" href="atom_style.html"><em>atom_style</em></a> must be previously defined to use this
+command.</p>
+<p>A rotation vector specified for a single molecule must be in
+the z-direction for a 2d model.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="lattice.html"><em>lattice</em></a>, <a class="reference internal" href="region.html"><em>region</em></a>, <a class="reference internal" href="create_box.html"><em>create_box</em></a>,
+<a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The default for the <em>basis</em> keyword is that all created atoms are
+assigned the argument <em>type</em> as their atom type (when single atoms are
+being created).  The other defaults are <em>remap</em> = no, <em>rotate</em> =
+random, and <em>units</em> = lattice.</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>An <A HREF = "atom_style.html">atom_style</A> must be previously defined to use this
-command.
-</P>
-<P>A rotation vector specified for a single molecule must be in
-the z-direction for a 2d model.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "lattice.html">lattice</A>, <A HREF = "region.html">region</A>, <A HREF = "create_box.html">create_box</A>,
-<A HREF = "read_data.html">read_data</A>, <A HREF = "read_restart.html">read_restart</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The default for the <I>basis</I> keyword is that all created atoms are
-assigned the argument <I>type</I> as their atom type (when single atoms are
-being created).  The other defaults are <I>remap</I> = no, <I>rotate</I> =
-random, and <I>units</I> = lattice.
-</P>
-</HTML>
+
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diff --git a/doc/create_bonds.html b/doc/create_bonds.html
index 13267df97f..3a5ce672b6 100644
--- a/doc/create_bonds.html
+++ b/doc/create_bonds.html
@@ -1,114 +1,293 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+  <title>create_bonds command &mdash; LAMMPS 15 May 2015 version documentation</title>
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+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>create_bonds command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>create_bonds group-ID group2-ID btype rmin rmax 
-</PRE>
-<UL><LI>group-ID = ID of first group
-<LI>group2-ID = ID of second group, bonds will be between atoms in the 2 groups
-<LI>btype = bond type of created bonds
-<LI>rmin = minimum distance between pair of atoms to bond together
-<LI>rmax = minimum distance between pair of atoms to bond together 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>create_bonds all all 1 1.0 1.2
-create_bonds surf solvent 3 2.0 2.4 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Create bonds between pairs of atoms that meet specified distance
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>create_bonds command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="create-bonds-command">
+<span id="index-0"></span><h1>create_bonds command<a class="headerlink" href="#create-bonds-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>create_bonds group-ID group2-ID btype rmin rmax
+</pre></div>
+</div>
+<ul class="simple">
+<li>group-ID = ID of first group</li>
+<li>group2-ID = ID of second group, bonds will be between atoms in the 2 groups</li>
+<li>btype = bond type of created bonds</li>
+<li>rmin = minimum distance between pair of atoms to bond together</li>
+<li>rmax = minimum distance between pair of atoms to bond together</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>create_bonds all all 1 1.0 1.2
+create_bonds surf solvent 3 2.0 2.4
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Create bonds between pairs of atoms that meet specified distance
 criteria.  The bond interactions can then be computed during a
 simulation by the bond potential defined by the
-<A HREF = "bond_style.html">bond_style</A> and <A HREF = "bond_coeff.html">bond_coeff</A>
+<a class="reference internal" href="bond_style.html"><em>bond_style</em></a> and <a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a>
 commands.  This command is useful for adding bonds to a system,
 e.g. between nearest neighbors in a lattice of atoms, without having
 to enumerate all the bonds in the data file read by the
-<A HREF = "read_data.html">read_data</A> command.
-</P>
-<P>Note that the flexibility of this command is limited.  It can be used
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command.</p>
+<p>Note that the flexibility of this command is limited.  It can be used
 several times to create different types of bond at different
 distances.  But it cannot typically create all the bonds that would
 normally be defined in a complex system of molecules.  Also note that
 this command does not add any 3-body or 4-body interactions which,
 depending on your model, may be induced by added bonds,
-e.g. <A HREF = "angle_style.html">angle</A>, <A HREF = "dihedral_style.html">dihedral</A>, or
-<A HREF = "improper_style.html">improper</A> interactions.
-</P>
-<P>All created bonds will be between pairs of atoms I,J where I is in one
+e.g. <a class="reference internal" href="angle_style.html"><em>angle</em></a>, <a class="reference internal" href="dihedral_style.html"><em>dihedral</em></a>, or
+<a class="reference internal" href="improper_style.html"><em>improper</em></a> interactions.</p>
+<p>All created bonds will be between pairs of atoms I,J where I is in one
 of the two specified groups, and J is in the other.  The two groups
-can be the same, e.g. group "all".  The created bonds will be of bond
-type <I>btype</I>, where <I>btype</I> must be a value between 1 and the number
-of bond types defined.  This maximum value is set by the "bond types"
+can be the same, e.g. group &#8220;all&#8221;.  The created bonds will be of bond
+type <em>btype</em>, where <em>btype</em> must be a value between 1 and the number
+of bond types defined.  This maximum value is set by the &#8220;bond types&#8221;
 field in the header of the data file read by the
-<A HREF = "read_data.html">read_data</A> command, or via the optional "bond/types"
-argument of the <A HREF = "create_box.html">create_box</A> command.
-</P>
-<P>For a bond to be created, an I,J pair of atoms must be a distance D
-apart such that <I>rmin</I> <= D <= <I>rmax</I>.
-</P>
-<P>The following settings must have been made in an input
-script before this command is used:
-</P>
-<UL><LI>special_bonds weight for 1-2 interactions must be 0.0
-<LI>a <A HREF = "pair_style.html">pair_style</A> must be defined
-<LI>no <A HREF = "kspace_style.html">kspace_style</A> defined
-<LI>minimum <A HREF = "pair_style.html">pair_style</A> cutoff + <A HREF = "neighbor.html">neighbor</A> skin >= <I>rmax</I> 
-</UL>
-<P>These settings are required so that a neighbor list can be created to
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command, or via the optional &#8220;bond/types&#8221;
+argument of the <a class="reference internal" href="create_box.html"><em>create_box</em></a> command.</p>
+<p>For a bond to be created, an I,J pair of atoms must be a distance D
+apart such that <em>rmin</em> &lt;= D &lt;= <em>rmax</em>.</p>
+<p>The following settings must have been made in an input
+script before this command is used:</p>
+<ul class="simple">
+<li>special_bonds weight for 1-2 interactions must be 0.0</li>
+<li>a <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> must be defined</li>
+<li>no <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> defined</li>
+<li>minimum <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> cutoff + <a class="reference internal" href="neighbor.html"><em>neighbor</em></a> skin &gt;= <em>rmax</em></li>
+</ul>
+<p>These settings are required so that a neighbor list can be created to
 search for nearby atoms.  Pairs of atoms that are already bonded
 cannot appear in the neighbor list, to avoid creation of duplicate
 bonds.  The neighbor list for all atom type pairs must also extend to
-a distance that encompasses the <I>rmax</I> for new bonds to create.
-</P>
-<P>An additional requirement is that your system must be ready to perform
+a distance that encompasses the <em>rmax</em> for new bonds to create.</p>
+<p>An additional requirement is that your system must be ready to perform
 a simulation.  This means, for example, that all
-<A HREF = "pair_style.html">pair_style</A> coefficients be set via the
-<A HREF = "pair_coeff.html">pair_coeff</A> command.  A <A HREF = "bond_style.html">bond_style</A>
+<a class="reference internal" href="pair_style.html"><em>pair_style</em></a> coefficients be set via the
+<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command.  A <a class="reference internal" href="bond_style.html"><em>bond_style</em></a>
 command and all bond coefficients must also be set, even if no bonds
 exist before this command is invoked.  This is because the building of
 neighbor list requires initialization and setup of a simulation,
-similar to what a <A HREF = "run.html">run</A> command would require.
-</P>
-<P>Note that you can change any of these settings after this command
+similar to what a <a class="reference internal" href="run.html"><em>run</em></a> command would require.</p>
+<p>Note that you can change any of these settings after this command
 executes, e.g. if you wish to use long-range Coulombic interactions
-via the <A HREF = "kspace_style.html">kspace_style</A> command for your subsequent
-simulation.
-</P>
-<P>IMPORTANT NOTE: If the system has no bonds to begin with, or if more
+via the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command for your subsequent
+simulation.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If the system has no bonds to begin with, or if more
 bonds per atom are being added than currently exist, then you must
 insure that the number of bond types and the maximum number of bonds
 per atom are set to large enough values.  Otherwise an error may occur
 when too many bonds are added to an atom.  If the
-<A HREF = "read_data.html">read_data</A> command is used to define the system, these
-2 parameters can be set via the "bond types" and "extra bond per atom"
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command is used to define the system, these
+2 parameters can be set via the &#8220;bond types&#8221; and &#8220;extra bond per atom&#8221;
 fields in the header section of the data file.  If the
-<A HREF = "create_box.html">create_box</A> command is used to define the system,
-these 2 parameters can be set via its optional "bond/types" and
-"extra/bond/per/atom" arguments.  See the doc pages for the 2 commands
-for details.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This command cannot be used with molecular systems defined using
-molecule template files via the <A HREF = "molecule.html">molecule</A> and
-<A HREF = "atom_style.html">atom_style template</A> commands.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "create_atoms.html">create_atoms</A>, <A HREF = "delete_bonds.html">delete_bonds</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+<a class="reference internal" href="create_box.html"><em>create_box</em></a> command is used to define the system,
+these 2 parameters can be set via its optional &#8220;bond/types&#8221; and
+&#8220;extra/bond/per/atom&#8221; arguments.  See the doc pages for the 2 commands
+for details.</p>
+</div>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command cannot be used with molecular systems defined using
+molecule template files via the <a class="reference internal" href="molecule.html"><em>molecule</em></a> and
+<a class="reference internal" href="atom_style.html"><em>atom_style template</em></a> commands.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
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\ No newline at end of file
diff --git a/doc/create_box.html b/doc/create_box.html
index 85be5f5f61..21958fb993 100644
--- a/doc/create_box.html
+++ b/doc/create_box.html
@@ -1,74 +1,185 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>create_box command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>create_box N region-ID keyword value ... 
-</PRE>
-<UL><LI>N = # of atom types to use in this simulation 
-
-<LI>region-ID = ID of region to use as simulation domain 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>bond/types</I> or <I>angle/types</I> or <I>dihedral/types</I> or <I>improper/types</I> or <I>extra/bond/per/atom</I> or <I>extra/angle/per/atom</I> or <I>extra/dihedral/per/atom</I> or <I>extra/improper/per/atom</I> 
-
-<PRE>  <I>bond/types</I> value = # of bond types
-  <I>angle/types</I> value = # of angle types
-  <I>dihedral/types</I> value = # of dihedral types
-  <I>improper/types</I> value = # of improper types
-  <I>extra/bond/per/atom</I> value = # of bonds per atom
-  <I>extra/angle/per/atom</I> value = # of angles per atom
-  <I>extra/dihedral/per/atom</I> value = # of dihedrals per atom
-  <I>extra/improper/per/atom</I> value = # of impropers per atom
-  <I>extra/special/per/atom</I> value = # of special neighbors per atom 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>create_box 2 mybox
-create_box 2 mybox bond/types 2 extra/bond/per/atom 1 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This command creates a simulation box based on the specified region.
-Thus a <A HREF = "region.html">region</A> command must first be used to define a
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>create_box command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="create-box-command">
+<span id="index-0"></span><h1>create_box command<a class="headerlink" href="#create-box-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>create_box N region-ID keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>N = # of atom types to use in this simulation</li>
+<li>region-ID = ID of region to use as simulation domain</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>bond/types</em> or <em>angle/types</em> or <em>dihedral/types</em> or <em>improper/types</em> or <em>extra/bond/per/atom</em> or <em>extra/angle/per/atom</em> or <em>extra/dihedral/per/atom</em> or <em>extra/improper/per/atom</em></li>
+</ul>
+<pre class="literal-block">
+<em>bond/types</em> value = # of bond types
+  <em>angle/types</em> value = # of angle types
+  <em>dihedral/types</em> value = # of dihedral types
+  <em>improper/types</em> value = # of improper types
+  <em>extra/bond/per/atom</em> value = # of bonds per atom
+  <em>extra/angle/per/atom</em> value = # of angles per atom
+  <em>extra/dihedral/per/atom</em> value = # of dihedrals per atom
+  <em>extra/improper/per/atom</em> value = # of impropers per atom
+  <em>extra/special/per/atom</em> value = # of special neighbors per atom
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>create_box 2 mybox
+create_box 2 mybox bond/types 2 extra/bond/per/atom 1
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command creates a simulation box based on the specified region.
+Thus a <a class="reference internal" href="region.html"><em>region</em></a> command must first be used to define a
 geometric domain.  It also partitions the simulation box into a
 regular 3d grid of rectangular bricks, one per processor, based on the
 number of processors being used and the settings of the
-<A HREF = "processors.html">processors</A> command.  The partitioning can later be
-changed by the <A HREF = "balance.html">balance</A> or <A HREF = "fix_balance.html">fix
-balance</A> commands.
-</P>
-<P>The argument N is the number of atom types that will be used in the
-simulation.
-</P>
-<P>If the region is not of style <I>prism</I>, then LAMMPS encloses the region
+<a class="reference internal" href="processors.html"><em>processors</em></a> command.  The partitioning can later be
+changed by the <a class="reference internal" href="balance.html"><em>balance</em></a> or <a class="reference internal" href="fix_balance.html"><em>fix balance</em></a> commands.</p>
+<p>The argument N is the number of atom types that will be used in the
+simulation.</p>
+<p>If the region is not of style <em>prism</em>, then LAMMPS encloses the region
 (block, sphere, etc) with an axis-aligned orthogonal bounding box
-which becomes the simulation domain.
-</P>
-<P>If the region is of style <I>prism</I>, LAMMPS creates a non-orthogonal
+which becomes the simulation domain.</p>
+<p>If the region is of style <em>prism</em>, LAMMPS creates a non-orthogonal
 simulation domain shaped as a parallelepiped with triclinic symmetry.
-As defined by the <A HREF = "region.html">region prism</A> command, the
-parallelepiped has its "origin" at (xlo,ylo,zlo) and is defined by 3
+As defined by the <a class="reference internal" href="region.html"><em>region prism</em></a> command, the
+parallelepiped has its &#8220;origin&#8221; at (xlo,ylo,zlo) and is defined by 3
 edge vectors starting from the origin given by A = (xhi-xlo,0,0); B =
-(xy,yhi-ylo,0); C = (xz,yz,zhi-zlo).  <I>Xy,xz,yz</I> can be 0.0 or
-positive or negative values and are called "tilt factors" because they
+(xy,yhi-ylo,0); C = (xz,yz,zhi-zlo).  <em>Xy,xz,yz</em> can be 0.0 or
+positive or negative values and are called &#8220;tilt factors&#8221; because they
 are the amount of displacement applied to faces of an originally
-orthogonal box to transform it into the parallelipiped.
-</P>
-<P>By default, a <I>prism</I> region used with the create_box command must
+orthogonal box to transform it into the parallelipiped.</p>
+<p>By default, a <em>prism</em> region used with the create_box command must
 have tilt factors (xy,xz,yz) that do not skew the box more than half
 the distance of the parallel box length.  For example, if xlo = 2 and
 xhi = 12, then the x box length is 10 and the xy tilt factor must be
@@ -77,86 +188,140 @@ between -5 and 5.  Similarly, both xz and yz must be between
 since if the maximum tilt factor is 5 (as in this example), then
 configurations with tilt = ..., -15, -5, 5, 15, 25, ... are all
 geometrically equivalent.  If you wish to define a box with tilt
-factors that exceed these limits, you can use the <A HREF = "box.html">box tilt</A>
-command, with a setting of <I>large</I>; a setting of <I>small</I> is the
-default.
-</P>
-<P>See <A HREF = "Section_howto.html#howto_12">Section_howto 12</A> of the doc pages
+factors that exceed these limits, you can use the <a class="reference internal" href="box.html"><em>box tilt</em></a>
+command, with a setting of <em>large</em>; a setting of <em>small</em> is the
+default.</p>
+<p>See <a class="reference internal" href="Section_howto.html#howto-12"><span>Section_howto 12</span></a> of the doc pages
 for a geometric description of triclinic boxes, as defined by LAMMPS,
 and how to transform these parameters to and from other commonly used
-triclinic representations.
-</P>
-<P>When a prism region is used, the simulation domain should normally be
+triclinic representations.</p>
+<p>When a prism region is used, the simulation domain should normally be
 periodic in the dimension that the tilt is applied to, which is given
 by the second dimension of the tilt factor (e.g. y for xy tilt).  This
 is so that pairs of atoms interacting across that boundary will have
 one of them shifted by the tilt factor.  Periodicity is set by the
-<A HREF = "boundary.html">boundary</A> command.  For example, if the xy tilt factor
+<a class="reference internal" href="boundary.html"><em>boundary</em></a> command.  For example, if the xy tilt factor
 is non-zero, then the y dimension should be periodic.  Similarly, the
 z dimension should be periodic if xz or yz is non-zero.  LAMMPS does
 not require this periodicity, but you may lose atoms if this is not
-the case.
-</P>
-<P>Also note that if your simulation will tilt the box, e.g. via the <A HREF = "fix_deform.html">fix
-deform</A> command, the simulation box must be setup to
+the case.</p>
+<p>Also note that if your simulation will tilt the box, e.g. via the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> command, the simulation box must be setup to
 be triclinic, even if the tilt factors are initially 0.0.  You can
 also change an orthogonal box to a triclinic box or vice versa by
-using the <A HREF = "change_box.html">change box</A> command with its <I>ortho</I> and
-<I>triclinic</I> options.
-</P>
-<P>IMPORTANT NOTE: If the system is non-periodic (in a dimension), then
+using the <a class="reference internal" href="change_box.html"><em>change box</em></a> command with its <em>ortho</em> and
+<em>triclinic</em> options.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If the system is non-periodic (in a dimension), then
 you should not make the lo/hi box dimensions (as defined in your
-<A HREF = "region.html">region</A> command) radically smaller/larger than the extent
+<a class="reference internal" href="region.html"><em>region</em></a> command) radically smaller/larger than the extent
 of the atoms you eventually plan to create, e.g. via the
-<A HREF = "create_atoms.html">create_atoms</A> command.  For example, if your atoms
+<a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command.  For example, if your atoms
 extend from 0 to 50, you should not specify the box bounds as -10000
 and 10000. This is because as described above, LAMMPS uses the
 specified box size to layout the 3d grid of processors.  A huge
 (mostly empty) box will be sub-optimal for performance when using
-"fixed" boundary conditions (see the <A HREF = "boundary.html">boundary</A>
-command).  When using "shrink-wrap" boundary conditions (see the
-<A HREF = "boundary.html">boundary</A> command), a huge (mostly empty) box may cause
+&#8220;fixed&#8221; boundary conditions (see the <a class="reference internal" href="boundary.html"><em>boundary</em></a>
+command).  When using &#8220;shrink-wrap&#8221; boundary conditions (see the
+<a class="reference internal" href="boundary.html"><em>boundary</em></a> command), a huge (mostly empty) box may cause
 a parallel simulation to lose atoms the first time that LAMMPS
-shrink-wraps the box around the atoms.
-</P>
-<HR>
-
-<P>The optional keywords can be used to create a system that allows for
+shrink-wraps the box around the atoms.</p>
+</div>
+<hr class="docutils" />
+<p>The optional keywords can be used to create a system that allows for
 bond (angle, dihedral, improper) interactions, or for molecules with
 special 1-2,1-3,1-4 neighbors to be added later.  These optional
 keywords serve the same purpose as the analogous keywords that can be
 used in a data file which are recognized by the
-<A HREF = "read_data.html">read_data</A> command when it sets up a system.
-</P>
-<P>Note that if these keywords are not used, then the create_box command
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command when it sets up a system.</p>
+<p>Note that if these keywords are not used, then the create_box command
 creates an atomic (non-molecular) simulation that does not allow bonds
-between pairs of atoms to be defined, or a <A HREF = "bond_style.html">bond
-potential</A> to be specified, or for molecules with
+between pairs of atoms to be defined, or a <a class="reference internal" href="bond_style.html"><em>bond potential</em></a> to be specified, or for molecules with
 special neighbors to be added to the system by commands such as
-<A HREF = "create_atoms.html">create_atoms mol</A>, <A HREF = "fix_deposit.html">fix deposit</A>
-or <A HREF = "fix_pour.html">fix pour</A>.
-</P>
-<P>As an example, see the examples/deposit/in.deposit.molecule script,
+<a class="reference internal" href="create_atoms.html"><em>create_atoms mol</em></a>, <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a>
+or <a class="reference internal" href="fix_pour.html"><em>fix pour</em></a>.</p>
+<p>As an example, see the examples/deposit/in.deposit.molecule script,
 which deposits molecules onto a substrate.  Initially there are no
-molecules in the system, but they are added later by the <A HREF = "fix_deposit.html">fix
-deposit</A> command.  The create_box command in the
+molecules in the system, but they are added later by the <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a> command.  The create_box command in the
 script uses the bond/types and extra/bond/per/atom keywords to allow
 this.  If the added molecule contained more than 1 special bond
 (allowed by default), an extra/special/per/atom keyword would also
-need to be specified.
-</P>
-<HR>
+need to be specified.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>An <a class="reference internal" href="atom_style.html"><em>atom_style</em></a> and <a class="reference internal" href="region.html"><em>region</em></a> must have
+been previously defined to use this command.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>,
+<a class="reference internal" href="region.html"><em>region</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>An <A HREF = "atom_style.html">atom_style</A> and <A HREF = "region.html">region</A> must have
-been previously defined to use this command.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "read_data.html">read_data</A>, <A HREF = "create_atoms.html">create_atoms</A>,
-<A HREF = "region.html">region</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
+           </div>
+          </div>
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+  
+
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diff --git a/doc/delete_atoms.html b/doc/delete_atoms.html
index c0dc0590d8..193b87af16 100644
--- a/doc/delete_atoms.html
+++ b/doc/delete_atoms.html
@@ -1,154 +1,329 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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-
-
-<HR>
-
-<H3>delete_atoms command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>delete_atoms style args keyword value ... 
-</PRE>
-<UL><LI>style = <I>group</I> or <I>region</I> or <I>overlap</I> or <I>porosity</I> 
-
-<PRE>  <I>group</I> args = group-ID
-  <I>region</I> args = region-ID
-  <I>overlap</I> args = cutoff group1-ID group2-ID
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>delete_atoms command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="delete-atoms-command">
+<span id="index-0"></span><h1>delete_atoms command<a class="headerlink" href="#delete-atoms-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>delete_atoms style args keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>group</em> or <em>region</em> or <em>overlap</em> or <em>porosity</em></li>
+</ul>
+<pre class="literal-block">
+<em>group</em> args = group-ID
+  <em>region</em> args = region-ID
+  <em>overlap</em> args = cutoff group1-ID group2-ID
     cutoff = delete one atom from pairs of atoms within the cutoff (distance units)
     group1-ID = one atom in pair must be in this group
     group2-ID = other atom in pair must be in this group
-  <I>porosity</I> args = region-ID fraction seed
+  <em>porosity</em> args = region-ID fraction seed
     region-ID = region within which to perform deletions
     fraction = delete this fraction of atoms
-    seed = random number seed (positive integer) 
-</PRE>
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>compress</I> or <I>bond</I> or <I>mol</I> 
-
-<PRE>  <I>compress</I> value = <I>no</I> or <I>yes</I>
-  <I>bond</I> value = <I>no</I> or <I>yes</I>
-  <I>mol</I> value = <I>no</I> or <I>yes</I> 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>delete_atoms group edge
+    seed = random number seed (positive integer)
+</pre>
+<ul class="simple">
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>compress</em> or <em>bond</em> or <em>mol</em></li>
+</ul>
+<pre class="literal-block">
+<em>compress</em> value = <em>no</em> or <em>yes</em>
+  <em>bond</em> value = <em>no</em> or <em>yes</em>
+  <em>mol</em> value = <em>no</em> or <em>yes</em>
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>delete_atoms group edge
 delete_atoms region sphere compress no
 delete_atoms overlap 0.3 all all
 delete_atoms overlap 0.5 solvent colloid
-delete_atoms porosity cube 0.1 482793 bond yes 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Delete the specified atoms.  This command can be used to carve out
+delete_atoms porosity cube 0.1 482793 bond yes
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Delete the specified atoms.  This command can be used to carve out
 voids from a block of material or to delete created atoms that are too
-close to each other (e.g. at a grain boundary).
-</P>
-<P>For style <I>group</I>, all atoms belonging to the group are deleted.
-</P>
-<P>For style <I>region</I>, all atoms in the region volume are deleted.
+close to each other (e.g. at a grain boundary).</p>
+<p>For style <em>group</em>, all atoms belonging to the group are deleted.</p>
+<p>For style <em>region</em>, all atoms in the region volume are deleted.
 Additional atoms can be deleted if they are in a molecule for which
-one or more atoms were deleted within the region; see the <I>mol</I>
-keyword discussion below.
-</P>
-<P>For style <I>overlap</I> pairs of atoms whose distance of separation is
+one or more atoms were deleted within the region; see the <em>mol</em>
+keyword discussion below.</p>
+<p>For style <em>overlap</em> pairs of atoms whose distance of separation is
 within the specified cutoff distance are searched for, and one of the
 2 atoms is deleted.  Only pairs where one of the two atoms is in the
 first group specified and the other atom is in the second group are
 considered.  The atom that is in the first group is the one that is
-deleted.
-</P>
-<P>Note that it is OK for the two group IDs to be the same (e.g. group
-<I>all</I>), or for some atoms to be members of both groups.  In these
+deleted.</p>
+<p>Note that it is OK for the two group IDs to be the same (e.g. group
+<em>all</em>), or for some atoms to be members of both groups.  In these
 cases, either atom in the pair may be deleted.  Also note that if
 there are atoms which are members of both groups, the only guarantee
 is that at the end of the deletion operation, enough deletions will
 have occurred that no atom pairs within the cutoff will remain
 (subject to the group restriction).  There is no guarantee that the
 minimum number of atoms will be deleted, or that the same atoms will
-be deleted when running on different numbers of processors.
-</P>
-<P>For style <I>porosity</I> a specified <I>fraction</I> of atoms are deleted
+be deleted when running on different numbers of processors.</p>
+<p>For style <em>porosity</em> a specified <em>fraction</em> of atoms are deleted
 within the specified region.  For example, if fraction is 0.1, then
 10% of the atoms will be deleted.  The atoms to delete are chosen
 randomly.  There is no guarantee that the exact fraction of atoms will
 be deleted, or that the same atoms will be deleted when running on
-different numbers of processors.
-</P>
-<P>If the <I>compress</I> keyword is set to <I>yes</I>, then after atoms are
+different numbers of processors.</p>
+<p>If the <em>compress</em> keyword is set to <em>yes</em>, then after atoms are
 deleted, then atom IDs are re-assigned so that they run from 1 to the
 number of atoms in the system.  Note that this is not done for
-molecular systems (see the <A HREF = "atom_style.html">atom_style</A> command),
-regardless of the <I>compress</I> setting, since it would foul up the bond
-connectivity that has already been assigned.
-</P>
-<P>A molecular system with fixed bonds, angles, dihedrals, or improper
+molecular systems (see the <a class="reference internal" href="atom_style.html"><em>atom_style</em></a> command),
+regardless of the <em>compress</em> setting, since it would foul up the bond
+connectivity that has already been assigned.</p>
+<p>A molecular system with fixed bonds, angles, dihedrals, or improper
 interactions, is one where the topology of the interactions is
 typically defined in the data file read by the
-<A HREF = "read_data.html">read_data</A> command, and where the interactions
-themselves are defined with the <A HREF = "bond_style.html">bond_style</A>,
-<A HREF = "angle_style.html">angle_style</A>, etc commands.  If you delete atoms
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command, and where the interactions
+themselves are defined with the <a class="reference internal" href="bond_style.html"><em>bond_style</em></a>,
+<a class="reference internal" href="angle_style.html"><em>angle_style</em></a>, etc commands.  If you delete atoms
 from such a system, you must be careful not to end up with bonded
 interactions that are stored by remaining atoms but which include
-deleted atoms.  This will cause LAMMPS to generate a "missing atoms"
-error when the bonded interaction is computed.  The <I>bond</I> and <I>mol</I>
-keywords offer two ways to do that.
-</P>
-<P>It the <I>bond</I> keyword is set to <I>yes</I> then any bond or angle or
+deleted atoms.  This will cause LAMMPS to generate a &#8220;missing atoms&#8221;
+error when the bonded interaction is computed.  The <em>bond</em> and <em>mol</em>
+keywords offer two ways to do that.</p>
+<p>It the <em>bond</em> keyword is set to <em>yes</em> then any bond or angle or
 dihedral or improper interaction that includes a deleted atom is also
 removed from the lists of such interactions stored by non-deleted
 atoms.  Note that simply deleting interactions due to dangling bonds
 (e.g. at a surface) may result in a inaccurate or invalid model for
-the remaining atoms.
-</P>
-<P>It the <I>mol</I> keyword is set to <I>yes</I>, then for every atom that is
+the remaining atoms.</p>
+<p>It the <em>mol</em> keyword is set to <em>yes</em>, then for every atom that is
 deleted, all other atoms in the same molecule (with the same molecule
 ID) will also be deleted.  This is not done for atoms with molecule ID
 = 0, since such an ID is assumed to flag isolated atoms that are not
-part of molecules.
-</P>
-<P>IMPORTANT NOTE: The molecule deletion operation in invoked after all
+part of molecules.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The molecule deletion operation in invoked after all
 individual atoms have been deleted using the rules described above for
 each style.  This means additional atoms may be deleted that are not
 in the group or region, that are not required by the overlap cutoff
 criterion, or that will create a higher fraction of porosity than was
-requested.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>The <I>overlap</I> styles requires inter-processor communication to acquire
+requested.</p>
+</div>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>The <em>overlap</em> styles requires inter-processor communication to acquire
 ghost atoms and build a neighbor list.  This means that your system
 must be ready to perform a simulation before using this command (force
 fields setup, atom masses set, etc).  Since a neighbor list is used to
 find overlapping atom pairs, it also means that you must define a
-<A HREF = "pair_style.html">pair style</A> with the minimum force cutoff distance
-between any pair of atoms types (plus the <A HREF = "neighbor.html">neighbor</A>
-skin) >= the specified overlap cutoff.
-</P>
-<P>If the <A HREF = "special_bonds.html">special_bonds</A> command is used with a
+<a class="reference internal" href="pair_style.html"><em>pair style</em></a> with the minimum force cutoff distance
+between any pair of atoms types (plus the <a class="reference internal" href="neighbor.html"><em>neighbor</em></a>
+skin) &gt;= the specified overlap cutoff.</p>
+<p>If the <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command is used with a
 setting of 0, then a pair of bonded atoms (1-2, 1-3, or 1-4) will not
 appear in the neighbor list, and thus will not be considered for
-deletion by the <I>overlap</I> styles.  You probably don't want to be
-deleting one atom in a bonded pair anyway.
-</P>
-<P>The <I>bond yes</I> option cannot be used with molecular systems defined
-using molecule template files via the <A HREF = "molecular.html">molecule</A> and
-<A HREF = "atom_style.html">atom_style template</A> commands.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "create_atoms.html">create_atoms</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are compress = yes, bond = no, mol = no.
-</P>
-</HTML>
+deletion by the <em>overlap</em> styles.  You probably don&#8217;t want to be
+deleting one atom in a bonded pair anyway.</p>
+<p>The <em>bond yes</em> option cannot be used with molecular systems defined
+using molecule template files via the <code class="xref doc docutils literal"><span class="pre">molecule</span></code> and
+<a class="reference internal" href="atom_style.html"><em>atom_style template</em></a> commands.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are compress = yes, bond = no, mol = no.</p>
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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-
-
-<HR>
-
-<H3>delete_bonds command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>delete_bonds group-ID style arg keyword ... 
-</PRE>
-<UL><LI>group-ID = group ID 
-
-<LI>style = <I>multi</I> or <I>atom</I> or <I>bond</I> or <I>angle</I> or <I>dihedral</I> or
-        <I>improper</I> or <I>stats</I> 
-
-<PRE>  <I>multi</I> arg = none
-  <I>atom</I> arg = an atom type or range of types (see below)
-  <I>bond</I> arg = a bond type or range of types (see below)
-  <I>angle</I> arg = an angle type or range of types (see below)
-  <I>dihedral</I> arg = a dihedral type or range of types (see below)
-  <I>improper</I> arg = an improper type or range of types (see below)
-  <I>stats</I> arg = none 
-</PRE>
-<LI>zero or more keywords may be appended 
-
-<LI>keyword = <I>any</I> or <I>undo</I> or <I>remove</I> or <I>special</I> 
-
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>delete_bonds frozen multi remove
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+            <a href="Section_commands.html#comm">Commands</a>
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+           <div itemprop="articleBody">
+            
+  <div class="section" id="delete-bonds-command">
+<span id="index-0"></span><h1>delete_bonds command<a class="headerlink" href="#delete-bonds-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>delete_bonds group-ID style arg keyword ...
+</pre></div>
+</div>
+<ul>
+<li><p class="first">group-ID = group ID</p>
+</li>
+<li><dl class="first docutils">
+<dt>style = <em>multi</em> or <em>atom</em> or <em>bond</em> or <em>angle</em> or <em>dihedral</em> or</dt>
+<dd><p class="first last"><em>improper</em> or <em>stats</em></p>
+</dd>
+</dl>
+</li>
+</ul>
+<pre class="literal-block">
+<em>multi</em> arg = none
+  <em>atom</em> arg = an atom type or range of types (see below)
+  <em>bond</em> arg = a bond type or range of types (see below)
+  <em>angle</em> arg = an angle type or range of types (see below)
+  <em>dihedral</em> arg = a dihedral type or range of types (see below)
+  <em>improper</em> arg = an improper type or range of types (see below)
+  <em>stats</em> arg = none
+</pre>
+<ul class="simple">
+<li>zero or more keywords may be appended</li>
+<li>keyword = <em>any</em> or <em>undo</em> or <em>remove</em> or <em>special</em></li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>delete_bonds frozen multi remove
 delete_bonds all atom 4 special
 delete_bonds all bond 0*3 special
-delete_bonds all stats 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Turn off (or on) molecular topology interactions, i.e. bonds, angles,
+delete_bonds all stats
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Turn off (or on) molecular topology interactions, i.e. bonds, angles,
 dihedrals, impropers.  This command is useful for deleting
 interactions that have been previously turned off by bond-breaking
 potentials.  It is also useful for turning off topology interactions
 between frozen or rigid atoms.  Pairwise interactions can be turned
-off via the <A HREF = "neigh_modify.html">neigh_modify exclude</A> command.  The
-<A HREF = "fix_shake.html">fix shake</A> command also effectively turns off certain
-bond and angle interactions.
-</P>
-<P>For all styles, by default, an interaction is only turned off (or on)
-if all the atoms involved are in the specified group.  See the <I>any</I>
-keyword to change the behavior.
-</P>
-<P>Several of the styles (<I>atom</I>, <I>bond</I>, <I>angle</I>, <I>dihedral</I>,
-<I>improper</I>) take a <I>type</I> as an argument.  The specified <I>type</I> should
+off via the <a class="reference internal" href="neigh_modify.html"><em>neigh_modify exclude</em></a> command.  The
+<a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command also effectively turns off certain
+bond and angle interactions.</p>
+<p>For all styles, by default, an interaction is only turned off (or on)
+if all the atoms involved are in the specified group.  See the <em>any</em>
+keyword to change the behavior.</p>
+<p>Several of the styles (<em>atom</em>, <em>bond</em>, <em>angle</em>, <em>dihedral</em>,
+<em>improper</em>) take a <em>type</em> as an argument.  The specified <em>type</em> should
 be an integer from 0 to N, where N is the number of relevant types
 (atom types, bond types, etc).  A value of 0 is only relevant for
-style <I>bond</I>; see details below.  In all cases, a wildcard asterisk
-can be used in place of or in conjunction with the <I>type</I> argument to
-specify a range of types.  This takes the form "*" or "*n" or "n*" or
-"m*n".  If N = the number of types, then an asterisk with no numeric
+style <em>bond</em>; see details below.  In all cases, a wildcard asterisk
+can be used in place of or in conjunction with the <em>type</em> argument to
+specify a range of types.  This takes the form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or
+&#8220;m*n&#8221;.  If N = the number of types, then an asterisk with no numeric
 values means all types from 0 to N.  A leading asterisk means all
 types from 0 to n (inclusive).  A trailing asterisk means all types
 from n to N (inclusive).  A middle asterisk means all types from m to
 n (inclusive).  Note that it is fine to include a type of 0 for
-non-bond styles; it will simply be ignored.
-</P>
-<P>For style <I>multi</I> all bond, angle, dihedral, and improper interactions
-of any type, involving atoms in the group, are turned off.
-</P>
-<P>Style <I>atom</I> is the same as style <I>multi</I> except that in addition, one
+non-bond styles; it will simply be ignored.</p>
+<p>For style <em>multi</em> all bond, angle, dihedral, and improper interactions
+of any type, involving atoms in the group, are turned off.</p>
+<p>Style <em>atom</em> is the same as style <em>multi</em> except that in addition, one
 or more of the atoms involved in the bond, angle, dihedral, or
-improper interaction must also be of the specified atom type.
-</P>
-<P>For style <I>bond</I>, only bonds are candidates for turn-off, and the bond
-must also be of the specified type.  Styles <I>angle</I>, <I>dihedral</I>, and
-<I>improper</I> are treated similarly.
-</P>
-<P>For style <I>bond</I>, you can set the type to 0 to delete bonds that have
+improper interaction must also be of the specified atom type.</p>
+<p>For style <em>bond</em>, only bonds are candidates for turn-off, and the bond
+must also be of the specified type.  Styles <em>angle</em>, <em>dihedral</em>, and
+<em>improper</em> are treated similarly.</p>
+<p>For style <em>bond</em>, you can set the type to 0 to delete bonds that have
 been previously broken by a bond-breaking potential (which sets the
-bond type to 0 when a bond is broken); e.g. see the <A HREF = "bond_style.html">bond_style
-quartic</A> command.
-</P>
-<P>For style <I>stats</I> no interactions are turned off (or on); the status
+bond type to 0 when a bond is broken); e.g. see the <a class="reference internal" href="bond_style.html"><em>bond_style quartic</em></a> command.</p>
+<p>For style <em>stats</em> no interactions are turned off (or on); the status
 of all interactions in the specified group is simply reported.  This
 is useful for diagnostic purposes if bonds have been turned off by a
-bond-breaking potential during a previous run.
-</P>
-<P>The default behavior of the delete_bonds command is to turn off
+bond-breaking potential during a previous run.</p>
+<p>The default behavior of the delete_bonds command is to turn off
 interactions by toggling their type to a negative value, but not to
 permanently remove the interaction.  E.g. a bond_type of 2 is set to
 -2.  The neighbor list creation routines will not include such an
 interaction in their interaction lists.  The default is also to not
 alter the list of 1-2, 1-3, 1-4 neighbors computed by the
-<A HREF = "special_bonds.html">special_bonds</A> command and used to weight pairwise
+<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command and used to weight pairwise
 force and energy calculations.  This means that pairwise computations
-will proceed as if the bond (or angle, etc) were still turned on.
-</P>
-<P>Several keywords can be appended to the argument list to alter the
-default behaviors.
-</P>
-<P>The <I>any</I> keyword changes the requirement that all atoms in the bond
+will proceed as if the bond (or angle, etc) were still turned on.</p>
+<p>Several keywords can be appended to the argument list to alter the
+default behaviors.</p>
+<p>The <em>any</em> keyword changes the requirement that all atoms in the bond
 (angle, etc) must be in the specified group in order to turn-off the
 interaction.  Instead, if any of the atoms in the interaction are in
-the specified group, it will be turned off (or on if the <I>undo</I>
-keyword is used).
-</P>
-<P>The <I>undo</I> keyword inverts the delete_bonds command so that the
+the specified group, it will be turned off (or on if the <em>undo</em>
+keyword is used).</p>
+<p>The <em>undo</em> keyword inverts the delete_bonds command so that the
 specified bonds, angles, etc are turned on if they are currently
 turned off.  This means a negative value is toggled to positive.  For
-example, for style <I>angle</I>, if <I>type</I> is specified as 2, then all
+example, for style <em>angle</em>, if <em>type</em> is specified as 2, then all
 angles with current type = -2, are reset to type = 2.  Note that the
-<A HREF = "fix_shake.html">fix shake</A> command also sets bond and angle types
-negative, so this option should not be used on those interactions.
-</P>
-<P>The <I>remove</I> keyword is invoked at the end of the delete_bonds
+<a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command also sets bond and angle types
+negative, so this option should not be used on those interactions.</p>
+<p>The <em>remove</em> keyword is invoked at the end of the delete_bonds
 operation.  It causes turned-off bonds (angles, etc) to be removed
-from each atom's data structure and then adjusts the global bond
+from each atom&#8217;s data structure and then adjusts the global bond
 (angle, etc) counts accordingly.  Removal is a permanent change;
-removed bonds cannot be turned back on via the <I>undo</I> keyword.
-Removal does not alter the pairwise 1-2, 1-3, 1-4 weighting list.
-</P>
-<P>The <I>special</I> keyword is invoked at the end of the delete_bonds
+removed bonds cannot be turned back on via the <em>undo</em> keyword.
+Removal does not alter the pairwise 1-2, 1-3, 1-4 weighting list.</p>
+<p>The <em>special</em> keyword is invoked at the end of the delete_bonds
 operation, after (optional) removal.  It re-computes the pairwise 1-2,
 1-3, 1-4 weighting list.  The weighting list computation treats
 turned-off bonds the same as turned-on.  Thus, turned-off bonds must
-be removed if you wish to change the weighting list. 
-</P>
-<P>Note that the choice of <I>remove</I> and <I>special</I> options affects how
+be removed if you wish to change the weighting list.</p>
+<p>Note that the choice of <em>remove</em> and <em>special</em> options affects how
 1-2, 1-3, 1-4 pairwise interactions will be computed across bonds that
-have been modified by the delete_bonds command.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This command requires inter-processor communication to coordinate the
+have been modified by the delete_bonds command.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command requires inter-processor communication to coordinate the
 deleting of bonds.  This means that your system must be ready to
 perform a simulation before using this command (force fields setup,
-atom masses set, etc).
-</P>
-<P>If deleted bonds (angles, etc) are removed but the 1-2, 1-3, 1-4
-weighting list is not recomputed, this can cause a later <A HREF = "fix_shake.html">fix
-shake</A> command to fail due to an atom's bonds being
+atom masses set, etc).</p>
+<p>If deleted bonds (angles, etc) are removed but the 1-2, 1-3, 1-4
+weighting list is not recomputed, this can cause a later <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command to fail due to an atom&#8217;s bonds being
 inconsistent with the weighting list.  This should only happen if the
 group used in the fix command includes both atoms in the bond, in
-which case you probably should be recomputing the weighting list.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "neigh_modify.html">neigh_modify</A> exclude,
-<A HREF = "special_bonds.html">special_bonds</A>, <A HREF = "fix_shake.html">fix shake</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+which case you probably should be recomputing the weighting list.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a> exclude,
+<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a>, <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
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diff --git a/doc/dielectric.html b/doc/dielectric.html
index 9ba1459bcd..e10cd1ca4d 100644
--- a/doc/dielectric.html
+++ b/doc/dielectric.html
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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-
-
-<HR>
-
-<H3>dielectric command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>dielectric value 
-</PRE>
-<UL><LI>value = dielectric constant 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>dielectric 2.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Set the dielectric constant for Coulombic interactions (pairwise and
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>dielectric command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="dielectric-command">
+<span id="index-0"></span><h1>dielectric command<a class="headerlink" href="#dielectric-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dielectric value
+</pre></div>
+</div>
+<ul class="simple">
+<li>value = dielectric constant</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dielectric 2.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Set the dielectric constant for Coulombic interactions (pairwise and
 long-range) to this value.  The constant is unitless, since it is used
 to reduce the strength of the interactions.  The value is used in the
 denominator of the formulas for Coulombic interactions - e.g. a value
 of 4.0 reduces the Coulombic interactions to 25% of their default
-strength.  See the <A HREF = "pair_style.html">pair_style</A> command for more
-details.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_style.html">pair_style</A>
-</P>
-<P><B>Default:</B>
-</P>
-<PRE>dielectric 1.0 
-</PRE>
-</HTML>
+strength.  See the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> command for more
+details.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_style.html"><em>pair_style</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dielectric 1.0
+</pre></div>
+</div>
+</div>
+</div>
+
+
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\ No newline at end of file
diff --git a/doc/dihedral_charmm.html b/doc/dihedral_charmm.html
index 10a1588f63..b51e9b9160 100644
--- a/doc/dihedral_charmm.html
+++ b/doc/dihedral_charmm.html
@@ -1,61 +1,178 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
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+        
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>dihedral_style charmm command 
-</H3>
-<H3>dihedral_style charmm/kk command 
-</H3>
-<H3>dihedral_style charmm/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>dihedral_style charmm 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>dihedral_style charmm
-dihedral_coeff 1 120.0 1 60 0.5 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>charmm</I> dihedral style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/dihedral_charmm.jpg">
-</CENTER>
-<P>See <A HREF = "#MacKerell">(MacKerell)</A> for a description of the CHARMM force
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>dihedral_style charmm command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="dihedral-style-charmm-command">
+<span id="index-0"></span><h1>dihedral_style charmm command<a class="headerlink" href="#dihedral-style-charmm-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="dihedral-style-charmm-kk-command">
+<h1>dihedral_style charmm/kk command<a class="headerlink" href="#dihedral-style-charmm-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="dihedral-style-charmm-omp-command">
+<h1>dihedral_style charmm/omp command<a class="headerlink" href="#dihedral-style-charmm-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_style charmm
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_style charmm
+dihedral_coeff 1 120.0 1 60 0.5
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>charmm</em> dihedral style uses the potential</p>
+<img alt="_images/dihedral_charmm.jpg" class="align-center" src="_images/dihedral_charmm.jpg" />
+<p>See <a class="reference internal" href="special_bonds.html#mackerell"><span>(MacKerell)</span></a> for a description of the CHARMM force
 field.  This dihedral style can also be used for the AMBER force field
-(see comment on weighting factors below).  See <A HREF = "#Cornell">(Cornell)</A>
-for a description of the AMBER force field.
-</P>
-<P>The following coefficients must be defined for each dihedral type via the
-<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command as in the example above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI>K (energy)
-<LI>n (integer >= 0)
-<LI>d (integer value of degrees)
-<LI>weighting factor (0.0 to 1.0) 
-</UL>
-<P>The weighting factor is applied to pairwise interaction between the
+(see comment on weighting factors below).  See <a class="reference internal" href="special_bonds.html#cornell"><span>(Cornell)</span></a>
+for a description of the AMBER force field.</p>
+<p>The following coefficients must be defined for each dihedral type via the
+<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command as in the example above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li>K (energy)</li>
+<li>n (integer &gt;= 0)</li>
+<li>d (integer value of degrees)</li>
+<li>weighting factor (0.0 to 1.0)</li>
+</ul>
+<p>The weighting factor is applied to pairwise interaction between the
 1st and 4th atoms in the dihedral, which are computed by a CHARMM
-<A HREF = "pair_charmm.html">pair_style</A> with epsilon and sigma values specified
-with a <A HREF = "pair_charmm.html">pair_coeff</A> command.  Note that this
+<a class="reference internal" href="pair_charmm.html"><em>pair_style</em></a> with epsilon and sigma values specified
+with a <a class="reference internal" href="pair_charmm.html"><em>pair_coeff</em></a> command.  Note that this
 weighting factor is unrelated to the weighting factor specified by the
-<A HREF = "special_bonds.html">special bonds</A> command which applies to all 1-4
-interactions in the system.
-</P>
-<P>For CHARMM force fields, the special_bonds 1-4 weighting factor should
-be set to 0.0.  This is because the pair styles that contain "charmm"
-(e.g. <A HREF = "pair_charmm.html">pair_style lj/charmm/coul/long</A>) define extra
+<a class="reference internal" href="special_bonds.html"><em>special bonds</em></a> command which applies to all 1-4
+interactions in the system.</p>
+<p>For CHARMM force fields, the special_bonds 1-4 weighting factor should
+be set to 0.0.  This is because the pair styles that contain &#8220;charmm&#8221;
+(e.g. <a class="reference internal" href="pair_charmm.html"><em>pair_style lj/charmm/coul/long</em></a>) define extra
 1-4 interaction coefficients that are used by this dihedral style to
 compute those interactions explicitly.  This means that if any of the
 weighting factors defined as dihedral coefficients (4th coeff above)
@@ -63,61 +180,107 @@ are non-zero, then you must use a charmm pair style.  Note that if you
 do not set the special_bonds 1-4 weighting factor to 0.0 (which is the
 default) then 1-4 interactions in dihedrals will be computed twice,
 once by the pair routine and once by the dihedral routine, which is
-probably not what you want.
-</P>
-<P>For AMBER force fields, the special_bonds 1-4 weighting factor should
+probably not what you want.</p>
+<p>For AMBER force fields, the special_bonds 1-4 weighting factor should
 be set to the AMBER defaults (1/2 and 5/6) and all the dihedral
 weighting factors (4th coeff above) should be set to 0.0.  In this
 case, you can use any pair style you wish, since the dihedral does not
-need any 1-4 information.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+need any 1-4 information.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This dihedral style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="cornell"><strong>(Cornell)</strong> Cornell, Cieplak, Bayly, Gould, Merz, Ferguson,
+Spellmeyer, Fox, Caldwell, Kollman, JACS 117, 5179-5197 (1995).</p>
+<p id="mackerell"><strong>(MacKerell)</strong> MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field,
+Fischer, Gao, Guo, Ha, et al, J Phys Chem B, 102, 3586 (1998).</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This dihedral style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dihedral_coeff.html">dihedral_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
 
-<A NAME = "Cornell"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Cornell)</B> Cornell, Cieplak, Bayly, Gould, Merz, Ferguson,
-Spellmeyer, Fox, Caldwell, Kollman, JACS 117, 5179-5197 (1995).
-</P>
-<A NAME = "MacKerell"></A>
+  <hr/>
 
-<P><B>(MacKerell)</B> MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field,
-Fischer, Gao, Guo, Ha, et al, J Phys Chem B, 102, 3586 (1998).
-</P>
-</HTML>
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-
-
-<HR>
-
-<H3>dihedral_style class2 command 
-</H3>
-<H3>dihedral_style class2/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>dihedral_style class2 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>dihedral_style class2
+      
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+            <a href="Section_commands.html#comm">Commands</a>
+        
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+  <hr/>
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+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="dihedral-style-class2-command">
+<span id="index-0"></span><h1>dihedral_style class2 command<a class="headerlink" href="#dihedral-style-class2-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="dihedral-style-class2-omp-command">
+<h1>dihedral_style class2/omp command<a class="headerlink" href="#dihedral-style-class2-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_style class2
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_style class2
 dihedral_coeff 1 100 75 100 70 80 60
-dihedral_coeff * mbt 3.5945 0.1704 -0.5490 1.5228 
+dihedral_coeff * mbt 3.5945 0.1704 -0.5490 1.5228
 dihedral_coeff * ebt 0.3417 0.3264 -0.9036 0.1368 0.0 -0.8080 1.0119 1.1010
-dihedral_coeff 2 at 0.0 -0.1850 -0.7963 -2.0220 0.0 -0.3991 110.2453 105.1270 
-dihedral_coeff * aat -13.5271 110.2453 105.1270 
-dihedral_coeff * bb13 0.0 1.0119 1.1010 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>class2</I> dihedral style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/dihedral_class2.jpg">
-</CENTER>
-<P>where Ed is the dihedral term, Embt is a middle-bond-torsion term,
+dihedral_coeff 2 at 0.0 -0.1850 -0.7963 -2.0220 0.0 -0.3991 110.2453 105.1270
+dihedral_coeff * aat -13.5271 110.2453 105.1270
+dihedral_coeff * bb13 0.0 1.0119 1.1010
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>class2</em> dihedral style uses the potential</p>
+<img alt="_images/dihedral_class2.jpg" class="align-center" src="_images/dihedral_class2.jpg" />
+<p>where Ed is the dihedral term, Embt is a middle-bond-torsion term,
 Eebt is an end-bond-torsion term, Eat is an angle-torsion term, Eaat
-is an angle-angle-torsion term, and Ebb13 is a bond-bond-13 term.
-</P>
-<P>Theta1 and theta2 are equilibrium angles and r1 r2 r3 are equilibrium
-bond lengths.
-</P>
-<P>See <A HREF = "#Sun">(Sun)</A> for a description of the COMPASS class2 force field.
-</P>
-<P>Coefficients for the Ed, Embt, Eebt, Eat, Eaat, and Ebb13 formulas
+is an angle-angle-torsion term, and Ebb13 is a bond-bond-13 term.</p>
+<p>Theta1 and theta2 are equilibrium angles and r1 r2 r3 are equilibrium
+bond lengths.</p>
+<p>See <a class="reference internal" href="pair_modify.html#sun"><span>(Sun)</span></a> for a description of the COMPASS class2 force field.</p>
+<p>Coefficients for the Ed, Embt, Eebt, Eat, Eaat, and Ebb13 formulas
 must be defined for each dihedral type via the
-<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command as in the example above,
+<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command as in the example above,
 or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands.
-</P>
-<P>These are the 6 coefficients for the Ed formula:
-</P>
-<UL><LI>K1 (energy)
-<LI>phi1 (degrees)
-<LI>K2 (energy)
-<LI>phi2 (degrees)
-<LI>K3 (energy)
-<LI>phi3 (degrees) 
-</UL>
-<P>For the Embt formula, each line in a
-<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command in the input script lists
-5 coefficients, the first of which is "mbt" to indicate they are
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands.</p>
+<p>These are the 6 coefficients for the Ed formula:</p>
+<ul class="simple">
+<li>K1 (energy)</li>
+<li>phi1 (degrees)</li>
+<li>K2 (energy)</li>
+<li>phi2 (degrees)</li>
+<li>K3 (energy)</li>
+<li>phi3 (degrees)</li>
+</ul>
+<p>For the Embt formula, each line in a
+<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command in the input script lists
+5 coefficients, the first of which is &#8220;mbt&#8221; to indicate they are
 MiddleBondTorsion coefficients.  In a data file, these coefficients
-should be listed under a "MiddleBondTorsion Coeffs" heading and you
-must leave out the "mbt", i.e. only list 4 coefficients after the
-dihedral type.
-</P>
-<UL><LI>mbt
-<LI>A1 (energy/distance)
-<LI>A2 (energy/distance)
-<LI>A3 (energy/distance)
-<LI>r2 (distance) 
-</UL>
-<P>For the Eebt formula, each line in a
-<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command in the input script lists
-9 coefficients, the first of which is "ebt" to indicate they are
+should be listed under a &#8220;MiddleBondTorsion Coeffs&#8221; heading and you
+must leave out the &#8220;mbt&#8221;, i.e. only list 4 coefficients after the
+dihedral type.</p>
+<ul class="simple">
+<li>mbt</li>
+<li>A1 (energy/distance)</li>
+<li>A2 (energy/distance)</li>
+<li>A3 (energy/distance)</li>
+<li>r2 (distance)</li>
+</ul>
+<p>For the Eebt formula, each line in a
+<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command in the input script lists
+9 coefficients, the first of which is &#8220;ebt&#8221; to indicate they are
 EndBondTorsion coefficients.  In a data file, these coefficients
-should be listed under a "EndBondTorsion Coeffs" heading and you must
-leave out the "ebt", i.e. only list 8 coefficients after the dihedral
-type.
-</P>
-<UL><LI>ebt
-<LI>B1 (energy/distance)
-<LI>B2 (energy/distance)
-<LI>B3 (energy/distance)
-<LI>C1 (energy/distance)
-<LI>C2 (energy/distance)
-<LI>C3 (energy/distance)
-<LI>r1 (distance)
-<LI>r3 (distance) 
-</UL>
-<P>For the Eat formula, each line in a
-<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command in the input script lists
-9 coefficients, the first of which is "at" to indicate they are
+should be listed under a &#8220;EndBondTorsion Coeffs&#8221; heading and you must
+leave out the &#8220;ebt&#8221;, i.e. only list 8 coefficients after the dihedral
+type.</p>
+<ul class="simple">
+<li>ebt</li>
+<li>B1 (energy/distance)</li>
+<li>B2 (energy/distance)</li>
+<li>B3 (energy/distance)</li>
+<li>C1 (energy/distance)</li>
+<li>C2 (energy/distance)</li>
+<li>C3 (energy/distance)</li>
+<li>r1 (distance)</li>
+<li>r3 (distance)</li>
+</ul>
+<p>For the Eat formula, each line in a
+<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command in the input script lists
+9 coefficients, the first of which is &#8220;at&#8221; to indicate they are
 AngleTorsion coefficients.  In a data file, these coefficients should
-be listed under a "AngleTorsion Coeffs" heading and you must leave out
-the "at", i.e. only list 8 coefficients after the dihedral type.
-</P>
-<UL><LI>at
-<LI>D1 (energy/radian)
-<LI>D2 (energy/radian)
-<LI>D3 (energy/radian)
-<LI>E1 (energy/radian)
-<LI>E2 (energy/radian)
-<LI>E3 (energy/radian)
-<LI>theta1 (degrees)
-<LI>theta2 (degrees) 
-</UL>
-<P>Theta1 and theta2 are specified in degrees, but LAMMPS converts them
+be listed under a &#8220;AngleTorsion Coeffs&#8221; heading and you must leave out
+the &#8220;at&#8221;, i.e. only list 8 coefficients after the dihedral type.</p>
+<ul class="simple">
+<li>at</li>
+<li>D1 (energy/radian)</li>
+<li>D2 (energy/radian)</li>
+<li>D3 (energy/radian)</li>
+<li>E1 (energy/radian)</li>
+<li>E2 (energy/radian)</li>
+<li>E3 (energy/radian)</li>
+<li>theta1 (degrees)</li>
+<li>theta2 (degrees)</li>
+</ul>
+<p>Theta1 and theta2 are specified in degrees, but LAMMPS converts them
 to radians internally; hence the units of D and E are in
-energy/radian.
-</P>
-<P>For the Eaat formula, each line in a
-<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command in the input script lists
-4 coefficients, the first of which is "aat" to indicate they are
+energy/radian.</p>
+<p>For the Eaat formula, each line in a
+<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command in the input script lists
+4 coefficients, the first of which is &#8220;aat&#8221; to indicate they are
 AngleAngleTorsion coefficients.  In a data file, these coefficients
-should be listed under a "AngleAngleTorsion Coeffs" heading and you
-must leave out the "aat", i.e. only list 3 coefficients after the
-dihedral type.
-</P>
-<UL><LI>aat
-<LI>M (energy/radian^2)
-<LI>theta1 (degrees)
-<LI>theta2 (degrees) 
-</UL>
-<P>Theta1 and theta2 are specified in degrees, but LAMMPS converts them
-to radians internally; hence the units of M are in energy/radian^2.
-</P>
-<P>For the Ebb13 formula, each line in a
-<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command in the input script lists
-4 coefficients, the first of which is "bb13" to indicate they are
+should be listed under a &#8220;AngleAngleTorsion Coeffs&#8221; heading and you
+must leave out the &#8220;aat&#8221;, i.e. only list 3 coefficients after the
+dihedral type.</p>
+<ul class="simple">
+<li>aat</li>
+<li>M (energy/radian^2)</li>
+<li>theta1 (degrees)</li>
+<li>theta2 (degrees)</li>
+</ul>
+<p>Theta1 and theta2 are specified in degrees, but LAMMPS converts them
+to radians internally; hence the units of M are in energy/radian^2.</p>
+<p>For the Ebb13 formula, each line in a
+<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command in the input script lists
+4 coefficients, the first of which is &#8220;bb13&#8221; to indicate they are
 BondBond13 coefficients.  In a data file, these coefficients should be
-listed under a "BondBond13 Coeffs" heading and you must leave out the
-"bb13", i.e. only list 3 coefficients after the dihedral type.
-</P>
-<UL><LI>bb13
-<LI>N (energy/distance^2)
-<LI>r1 (distance)
-<LI>r3 (distance) 
-</UL>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+listed under a &#8220;BondBond13 Coeffs&#8221; heading and you must leave out the
+&#8220;bb13&#8221;, i.e. only list 3 coefficients after the dihedral type.</p>
+<ul class="simple">
+<li>bb13</li>
+<li>N (energy/distance^2)</li>
+<li>r1 (distance)</li>
+<li>r3 (distance)</li>
+</ul>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This dihedral style can only be used if LAMMPS was built with the
+CLASS2 package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
+section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="sun"><strong>(Sun)</strong> Sun, J Phys Chem B 102, 7338-7364 (1998).</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This dihedral style can only be used if LAMMPS was built with the
-CLASS2 package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
-section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dihedral_coeff.html">dihedral_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
 
-<A NAME = "Sun"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Sun)</B> Sun, J Phys Chem B 102, 7338-7364 (1998).
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
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+
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+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
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diff --git a/doc/dihedral_coeff.html b/doc/dihedral_coeff.html
index 5461b7e706..45adc65ee9 100644
--- a/doc/dihedral_coeff.html
+++ b/doc/dihedral_coeff.html
@@ -1,113 +1,290 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>dihedral_coeff command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>dihedral_coeff N args 
-</PRE>
-<UL><LI>N = dihedral type (see asterisk form below)
-<LI>args = coefficients for one or more dihedral types 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>dihedral_coeff 1 80.0 1 3
+      
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+            <a href="Section_commands.html#comm">Commands</a>
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+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="dihedral-coeff-command">
+<span id="index-0"></span><h1>dihedral_coeff command<a class="headerlink" href="#dihedral-coeff-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_coeff N args
+</pre></div>
+</div>
+<ul class="simple">
+<li>N = dihedral type (see asterisk form below)</li>
+<li>args = coefficients for one or more dihedral types</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_coeff 1 80.0 1 3
 dihedral_coeff * 80.0 1 3 0.5
-dihedral_coeff 2* 80.0 1 3 0.5 
-</PRE>
-<P><B>Description:</B>
-</P>
-<HR>
-
-<P>Specify the dihedral force field coefficients for one or more dihedral types.
+dihedral_coeff 2* 80.0 1 3 0.5
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<hr class="docutils" />
+<p>Specify the dihedral force field coefficients for one or more dihedral types.
 The number and meaning of the coefficients depends on the dihedral style.
 Dihedral coefficients can also be set in the data file read by the
-<A HREF = "read_data.html">read_data</A> command or in a restart file.
-</P>
-<P>N can be specified in one of two ways.  An explicit numeric value can
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command or in a restart file.</p>
+<p>N can be specified in one of two ways.  An explicit numeric value can
 be used, as in the 1st example above.  Or a wild-card asterisk can be
 used to set the coefficients for multiple dihedral types.  This takes the
-form "*" or "*n" or "n*" or "m*n".  If N = the number of dihedral types,
+form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N = the number of dihedral types,
 then an asterisk with no numeric values means all types from 1 to N.  A
 leading asterisk means all types from 1 to n (inclusive).  A trailing
 asterisk means all types from n to N (inclusive).  A middle asterisk
-means all types from m to n (inclusive).
-</P>
-<P>Note that using a dihedral_coeff command can override a previous setting
+means all types from m to n (inclusive).</p>
+<p>Note that using a dihedral_coeff command can override a previous setting
 for the same dihedral type.  For example, these commands set the coeffs
-for all dihedral types, then overwrite the coeffs for just dihedral type 2:
-</P>
-<PRE>dihedral_coeff * 80.0 1 3
-dihedral_coeff 2 200.0 1 3 
-</PRE>
-<P>A line in a data file that specifies dihedral coefficients uses the exact
+for all dihedral types, then overwrite the coeffs for just dihedral type 2:</p>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_coeff * 80.0 1 3
+dihedral_coeff 2 200.0 1 3
+</pre></div>
+</div>
+<p>A line in a data file that specifies dihedral coefficients uses the exact
 same format as the arguments of the dihedral_coeff command in an input
 script, except that wild-card asterisks should not be used since
 coefficients for all N types must be listed in the file.  For example,
-under the "Dihedral Coeffs" section of a data file, the line that
-corresponds to the 1st example above would be listed as
-</P>
-<PRE>1 80.0 1 3 
-</PRE>
-<P>The <A HREF = "dihedral_class2.html">dihedral_style class2</A> is an exception to
+under the &#8220;Dihedral Coeffs&#8221; section of a data file, the line that
+corresponds to the 1st example above would be listed as</p>
+<div class="highlight-python"><div class="highlight"><pre>1 80.0 1 3
+</pre></div>
+</div>
+<p>The <a class="reference internal" href="dihedral_class2.html"><em>dihedral_style class2</em></a> is an exception to
 this rule, in that an additional argument is used in the input script
 to allow specification of the cross-term coefficients.  See its doc
-page for details.
-</P>
-<P>IMPORTANT NOTE: When comparing the formulas and coefficients for
+page for details.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">When comparing the formulas and coefficients for
 various LAMMPS dihedral styles with dihedral equations defined by
 other force fields, note that some force field implementations
-divide/multiply the energy prefactor <I>K</I> by the multiple number of
+divide/multiply the energy prefactor <em>K</em> by the multiple number of
 torsions that contain the J-K bond in an I-J-K-L torsion.  LAMMPS does
 not do this, i.e. the listed dihedral equation applies to each
-individual dihedral.  Thus you need to define <I>K</I> appropriately to
-account for this difference if necessary.
-</P>
-<HR>
-
-<P>Here is an alphabetic list of dihedral styles defined in LAMMPS.  Click on
+individual dihedral.  Thus you need to define <em>K</em> appropriately to
+account for this difference if necessary.</p>
+</div>
+<hr class="docutils" />
+<p>Here is an alphabetic list of dihedral styles defined in LAMMPS.  Click on
 the style to display the formula it computes and coefficients
-specified by the associated <A HREF = "dihedral_coeff.html">dihedral_coeff</A> command.
-</P>
-<P>Note that there are also additional dihedral styles submitted by users
+specified by the associated <a class="reference internal" href=""><em>dihedral_coeff</em></a> command.</p>
+<p>Note that there are also additional dihedral styles submitted by users
 which are included in the LAMMPS distribution.  The list of these with
 links to the individual styles are given in the dihedral section of
-<A HREF = "Section_commands.html#cmd_5">this page</A>.
-</P>
-<UL><LI><A HREF = "dihedral_none.html">dihedral_style none</A> - turn off dihedral interactions
-<LI><A HREF = "dihedral_hybrid.html">dihedral_style hybrid</A> - define multiple styles of dihedral interactions 
-</UL>
-<UL><LI><A HREF = "dihedral_charmm.html">dihedral_style charmm</A> - CHARMM dihedral
-<LI><A HREF = "dihedral_class2.html">dihedral_style class2</A> - COMPASS (class 2) dihedral
-<LI><A HREF = "dihedral_harmonic.html">dihedral_style harmonic</A> - harmonic dihedral
-<LI><A HREF = "dihedral_helix.html">dihedral_style helix</A> - helix dihedral
-<LI><A HREF = "dihedral_multi_harmonic.html">dihedral_style multi/harmonic</A> - multi-harmonic dihedral
-<LI><A HREF = "dihedral_opls.html">dihedral_style opls</A> - OPLS dihedral 
-</UL>
-<HR>
+<a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
+<ul class="simple">
+<li><a class="reference internal" href="dihedral_none.html"><em>dihedral_style none</em></a> - turn off dihedral interactions</li>
+<li><a class="reference internal" href="dihedral_hybrid.html"><em>dihedral_style hybrid</em></a> - define multiple styles of dihedral interactions</li>
+<li><a class="reference internal" href="dihedral_charmm.html"><em>dihedral_style charmm</em></a> - CHARMM dihedral</li>
+<li><a class="reference internal" href="dihedral_class2.html"><em>dihedral_style class2</em></a> - COMPASS (class 2) dihedral</li>
+<li><a class="reference internal" href="dihedral_harmonic.html"><em>dihedral_style harmonic</em></a> - harmonic dihedral</li>
+<li><a class="reference internal" href="dihedral_helix.html"><em>dihedral_style helix</em></a> - helix dihedral</li>
+<li><a class="reference internal" href="dihedral_multi_harmonic.html"><em>dihedral_style multi/harmonic</em></a> - multi-harmonic dihedral</li>
+<li><a class="reference internal" href="dihedral_opls.html"><em>dihedral_style opls</em></a> - OPLS dihedral</li>
+</ul>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command must come after the simulation box is defined by a
+<a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>, or
+<a class="reference internal" href="create_box.html"><em>create_box</em></a> command.</p>
+<p>A dihedral style must be defined before any dihedral coefficients are
+set, either in the input script or in a data file.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dihedral_style.html"><em>dihedral_style</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This command must come after the simulation box is defined by a
-<A HREF = "read_data.html">read_data</A>, <A HREF = "read_restart.html">read_restart</A>, or
-<A HREF = "create_box.html">create_box</A> command.
-</P>
-<P>A dihedral style must be defined before any dihedral coefficients are
-set, either in the input script or in a data file.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dihedral_style.html">dihedral_style</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
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diff --git a/doc/dihedral_cosine_shift_exp.html b/doc/dihedral_cosine_shift_exp.html
index b6712072e9..97ad1a1f3c 100644
--- a/doc/dihedral_cosine_shift_exp.html
+++ b/doc/dihedral_cosine_shift_exp.html
@@ -1,92 +1,263 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
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-
-
-<HR>
-
-<H3>dihedral_style cosine/shift/exp command 
-</H3>
-<H3>dihedral_style cosine/shift/exp/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>dihedral_style cosine/shift/exp 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>dihedral_style cosine/shift/exp
-dihedral_coeff 1 10.0 45.0 2.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>cosine/shift/exp</I> dihedral style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/dihedral_cosine_shift_exp.jpg">
-</CENTER>
-<P>where Umin, theta, and a are defined for each dihedral type.
-</P>
-<P>The potential is bounded between [-Umin:0] and the minimum is located
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>dihedral_style cosine/shift/exp command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="dihedral-style-cosine-shift-exp-command">
+<span id="index-0"></span><h1>dihedral_style cosine/shift/exp command<a class="headerlink" href="#dihedral-style-cosine-shift-exp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="dihedral-style-cosine-shift-exp-omp-command">
+<h1>dihedral_style cosine/shift/exp/omp command<a class="headerlink" href="#dihedral-style-cosine-shift-exp-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_style cosine/shift/exp
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_style cosine/shift/exp
+dihedral_coeff 1 10.0 45.0 2.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>cosine/shift/exp</em> dihedral style uses the potential</p>
+<img alt="_images/dihedral_cosine_shift_exp.jpg" class="align-center" src="_images/dihedral_cosine_shift_exp.jpg" />
+<p>where Umin, theta, and a are defined for each dihedral type.</p>
+<p>The potential is bounded between [-Umin:0] and the minimum is located
 at the angle theta0. The a parameter can be both positive or negative
-and is used to control the spring constant at the equilibrium.
-</P>
-<P>The spring constant is given by k=a exp(a) Umin/ [2 (Exp(a)-1)].
-For a>3 k/Umin = a/2 to better than 5% relative error. For negative
+and is used to control the spring constant at the equilibrium.</p>
+<p>The spring constant is given by k=a exp(a) Umin/ [2 (Exp(a)-1)].
+For a&gt;3 k/Umin = a/2 to better than 5% relative error. For negative
 values of the a parameter, the spring constant is essentially zero,
 and anharmonic terms takes over. The potential is furthermore well
-behaved in the limit a->0, where it has been implemented to linear
-order in a for a < 0.001.
-</P>
-<P>The following coefficients must be defined for each dihedral type via
-the <A HREF = "dihedral_coeff.html">dihedral_coeff</A> command as in the example
+behaved in the limit a-&gt;0, where it has been implemented to linear
+order in a for a &lt; 0.001.</p>
+<p>The following coefficients must be defined for each dihedral type via
+the <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command as in the example
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands:
-</P>
-<UL><LI>umin (energy)
-<LI>theta (angle)
-<LI>A (real number) 
-</UL>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands:</p>
+<ul class="simple">
+<li>umin (energy)</li>
+<li>theta (angle)</li>
+<li>A (real number)</li>
+</ul>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This dihedral style can only be used if LAMMPS was built with the
+USER-MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
+section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>,
+<code class="xref doc docutils literal"><span class="pre">angle_cosineshiftexp</span></code></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This dihedral style can only be used if LAMMPS was built with the
-USER-MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
-section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dihedral_coeff.html">dihedral_coeff</A>,
-<A HREF = "angle_cosineshiftexp.html">angle_cosineshiftexp</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
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\ No newline at end of file
diff --git a/doc/dihedral_fourier.html b/doc/dihedral_fourier.html
index f1b85a1692..98f2bfae85 100644
--- a/doc/dihedral_fourier.html
+++ b/doc/dihedral_fourier.html
@@ -1,82 +1,256 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>dihedral_style fourier command 
-</H3>
-<H3>dihedral_style fourier/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>dihedral_style fourier 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>dihedral_style fourier
-dihedral_coeff 1 3 -0.846200 3 0.0 7.578800 1 0 0.138000 2 -180.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>fourier</I> dihedral style uses the potential:
-</P>
-<CENTER><IMG SRC = "Eqs/dihedral_fourier.jpg">
-</CENTER>
-<P>The following coefficients must be defined for each dihedral type via the
-<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command as in the example above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI>m (integer >=1)
-<LI>K1 (energy)
-<LI>n1 (integer >= 0)
-<LI>d1 (degrees)
-<LI>....
-<LI>Km (energy)
-<LI>nm (integer >= 0)
-<LI>dm (degrees) 
-</UL>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>dihedral_style fourier command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="dihedral-style-fourier-command">
+<span id="index-0"></span><h1>dihedral_style fourier command<a class="headerlink" href="#dihedral-style-fourier-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="dihedral-style-fourier-omp-command">
+<h1>dihedral_style fourier/omp command<a class="headerlink" href="#dihedral-style-fourier-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_style fourier
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_style fourier
+dihedral_coeff 1 3 -0.846200 3 0.0 7.578800 1 0 0.138000 2 -180.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>fourier</em> dihedral style uses the potential:</p>
+<img alt="_images/dihedral_fourier.jpg" class="align-center" src="_images/dihedral_fourier.jpg" />
+<p>The following coefficients must be defined for each dihedral type via the
+<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command as in the example above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li>m (integer &gt;=1)</li>
+<li>K1 (energy)</li>
+<li>n1 (integer &gt;= 0)</li>
+<li>d1 (degrees)</li>
+<li></li>
+<li>Km (energy)</li>
+<li>nm (integer &gt;= 0)</li>
+<li>dm (degrees)</li>
+</ul>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This angle style can only be used if LAMMPS was built with the
+USER_MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
+section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This angle style can only be used if LAMMPS was built with the
-USER_MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> 
-section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dihedral_coeff.html">dihedral_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
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diff --git a/doc/dihedral_harmonic.html b/doc/dihedral_harmonic.html
index b4bc70655d..d8d838420f 100644
--- a/doc/dihedral_harmonic.html
+++ b/doc/dihedral_harmonic.html
@@ -1,90 +1,264 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>dihedral_style harmonic command 
-</H3>
-<H3>dihedral_style harmonic/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>dihedral_style harmonic 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>dihedral_style harmonic
-dihedral_coeff 1 80.0 1 2 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>harmonic</I> dihedral style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/dihedral_harmonic.jpg">
-</CENTER>
-<P>The following coefficients must be defined for each dihedral type via the
-<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command as in the example above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI>K (energy)
-<LI>d (+1 or -1)
-<LI>n (integer >= 0) 
-</UL>
-<P>IMPORTANT NOTE: Here are important points to take note of when
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
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+      
+    <li>dihedral_style harmonic command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
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+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="dihedral-style-harmonic-command">
+<span id="index-0"></span><h1>dihedral_style harmonic command<a class="headerlink" href="#dihedral-style-harmonic-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="dihedral-style-harmonic-omp-command">
+<h1>dihedral_style harmonic/omp command<a class="headerlink" href="#dihedral-style-harmonic-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_style harmonic
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_style harmonic
+dihedral_coeff 1 80.0 1 2
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>harmonic</em> dihedral style uses the potential</p>
+<img alt="_images/dihedral_harmonic.jpg" class="align-center" src="_images/dihedral_harmonic.jpg" />
+<p>The following coefficients must be defined for each dihedral type via the
+<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command as in the example above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li>K (energy)</li>
+<li>d (+1 or -1)</li>
+<li>n (integer &gt;= 0)</li>
+</ul>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Here are important points to take note of when
 defining LAMMPS dihedral coefficients for the harmonic style, so that
 they are compatible with how harmonic dihedrals are defined by other
-force fields:
-</P>
-<UL><LI>The LAMMPS convention is that the trans position = 180 degrees, while
-in some force fields trans = 0 degrees. 
-
-<LI>Some force fields reverse the sign convention on <I>d</I>. 
-
-<LI>Some force fields let <I>n</I> be positive or negative which corresponds to
-<I>d</I> = 1 or -1 for the harmonic style. 
-</UL>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+force fields:</p>
+</div>
+<ul class="simple">
+<li>The LAMMPS convention is that the trans position = 180 degrees, while
+in some force fields trans = 0 degrees.</li>
+<li>Some force fields reverse the sign convention on <em>d</em>.</li>
+<li>Some force fields let <em>n</em> be positive or negative which corresponds to
+<em>d</em> = 1 or -1 for the harmonic style.</li>
+</ul>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This dihedral style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This dihedral style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dihedral_coeff.html">dihedral_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
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diff --git a/doc/dihedral_helix.html b/doc/dihedral_helix.html
index 461cbb399f..1969d84e5a 100644
--- a/doc/dihedral_helix.html
+++ b/doc/dihedral_helix.html
@@ -1,91 +1,259 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>dihedral_style helix command 
-</H3>
-<H3>dihedral_style helix/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>dihedral_style helix 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>dihedral_style helix
-dihedral_coeff 1 80.0 100.0 40.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>helix</I> dihedral style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/dihedral_helix.jpg">
-</CENTER>
-<P>This coarse-grain dihedral potential is described in <A HREF = "#Guo">(Guo)</A>.
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>dihedral_style helix command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="dihedral-style-helix-command">
+<span id="index-0"></span><h1>dihedral_style helix command<a class="headerlink" href="#dihedral-style-helix-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="dihedral-style-helix-omp-command">
+<h1>dihedral_style helix/omp command<a class="headerlink" href="#dihedral-style-helix-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_style helix
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_style helix
+dihedral_coeff 1 80.0 100.0 40.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>helix</em> dihedral style uses the potential</p>
+<img alt="_images/dihedral_helix.jpg" class="align-center" src="_images/dihedral_helix.jpg" />
+<p>This coarse-grain dihedral potential is described in <a class="reference internal" href="#guo"><span>(Guo)</span></a>.
 For dihedral angles in the helical region, the energy function is
 represented by a standard potential consisting of three minima, one
 corresponding to the trans (t) state and the other to gauche states
 (g+ and g-).  The paper describes how the A,B,C parameters are chosen
 so as to balance secondary (largely driven by local interactions) and
-tertiary structure (driven by long-range interactions).
-</P>
-<P>The following coefficients must be defined for each dihedral type via the
-<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command as in the example above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI>A (energy)
-<LI>B (energy)
-<LI>C (energy) 
-</UL>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+tertiary structure (driven by long-range interactions).</p>
+<p>The following coefficients must be defined for each dihedral type via the
+<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command as in the example above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li>A (energy)</li>
+<li>B (energy)</li>
+<li>C (energy)</li>
+</ul>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This dihedral style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="guo"><strong>(Guo)</strong> Guo and Thirumalai, Journal of Molecular Biology, 263, 323-43 (1996).</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This dihedral style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dihedral_coeff.html">dihedral_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
 
-<A NAME = "Guo"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Guo)</B> Guo and Thirumalai, Journal of Molecular Biology, 263, 323-43 (1996).
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
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+
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diff --git a/doc/dihedral_hybrid.html b/doc/dihedral_hybrid.html
index 23960e40c8..c1910ad46b 100644
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+++ b/doc/dihedral_hybrid.html
@@ -1,97 +1,275 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>dihedral_style hybrid command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>dihedral_style hybrid style1 style2 ... 
-</PRE>
-<UL><LI>style1,style2 = list of one or more dihedral styles 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>dihedral_style hybrid harmonic helix
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>dihedral_style hybrid command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="dihedral-style-hybrid-command">
+<span id="index-0"></span><h1>dihedral_style hybrid command<a class="headerlink" href="#dihedral-style-hybrid-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_style hybrid style1 style2 ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>style1,style2 = list of one or more dihedral styles</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_style hybrid harmonic helix
 dihedral_coeff 1 harmonic 6.0 1 3
-dihedral_coeff 2* helix 10 10 10 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>hybrid</I> style enables the use of multiple dihedral styles in one
+dihedral_coeff 2* helix 10 10 10
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>hybrid</em> style enables the use of multiple dihedral styles in one
 simulation.  An dihedral style is assigned to each dihedral type.  For
 example, dihedrals in a polymer flow (of dihedral type 1) could be
-computed with a <I>harmonic</I> potential and dihedrals in the wall
-boundary (of dihedral type 2) could be computed with a <I>helix</I>
+computed with a <em>harmonic</em> potential and dihedrals in the wall
+boundary (of dihedral type 2) could be computed with a <em>helix</em>
 potential.  The assignment of dihedral type to style is made via the
-<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command or in the data file.
-</P>
-<P>In the dihedral_coeff commands, the name of a dihedral style must be
+<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command or in the data file.</p>
+<p>In the dihedral_coeff commands, the name of a dihedral style must be
 added after the dihedral type, with the remaining coefficients being
 those appropriate to that style.  In the example above, the 2
 dihedral_coeff commands set dihedrals of dihedral type 1 to be
-computed with a <I>harmonic</I> potential with coefficients 6.0, 1, 3 for
-K, d, n.  All other dihedral types (2-N) are computed with a <I>helix</I>
-potential with coefficients 10, 10, 10 for A, B, C.
-</P>
-<P>If dihedral coefficients are specified in the data file read via the
-<A HREF = "read_data.html">read_data</A> command, then the same rule applies.
-E.g. "harmonic" or "helix", must be added after the dihedral type, for
-each line in the "Dihedral Coeffs" section, e.g.
-</P>
-<PRE>Dihedral Coeffs 
-</PRE>
-<PRE>1 harmonic 6.0 1 3
+computed with a <em>harmonic</em> potential with coefficients 6.0, 1, 3 for
+K, d, n.  All other dihedral types (2-N) are computed with a <em>helix</em>
+potential with coefficients 10, 10, 10 for A, B, C.</p>
+<p>If dihedral coefficients are specified in the data file read via the
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command, then the same rule applies.
+E.g. &#8220;harmonic&#8221; or &#8220;helix&#8221;, must be added after the dihedral type, for
+each line in the &#8220;Dihedral Coeffs&#8221; section, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>Dihedral Coeffs
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>1 harmonic 6.0 1 3
 2 helix 10 10 10
-... 
-</PRE>
-<P>If <I>class2</I> is one of the dihedral hybrid styles, the same rule holds
+...
+</pre></div>
+</div>
+<p>If <em>class2</em> is one of the dihedral hybrid styles, the same rule holds
 for specifying additional AngleTorsion (and EndBondTorsion, etc)
 coefficients either via the input script or in the data file.
-I.e. <I>class2</I> must be added to each line after the dihedral type.  For
+I.e. <em>class2</em> must be added to each line after the dihedral type.  For
 lines in the AngleTorsion (or EndBondTorsion, etc) section of the data
-file for dihedral types that are not <I>class2</I>, you must use an
-dihedral style of <I>skip</I> as a placeholder, e.g.
-</P>
-<PRE>AngleTorsion Coeffs 
-</PRE>
-<PRE>1 skip
+file for dihedral types that are not <em>class2</em>, you must use an
+dihedral style of <em>skip</em> as a placeholder, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>AngleTorsion Coeffs
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>1 skip
 2 class2 1.0 1.0 1.0 3.0 3.0 3.0 30.0 50.0
-... 
-</PRE>
-<P>Note that it is not necessary to use the dihedral style <I>skip</I> in the
+...
+</pre></div>
+</div>
+<p>Note that it is not necessary to use the dihedral style <em>skip</em> in the
 input script, since AngleTorsion (or EndBondTorsion, etc) coefficients
-need not be specified at all for dihedral types that are not <I>class2</I>.
-</P>
-<P>A dihedral style of <I>none</I> with no additional coefficients can be used
+need not be specified at all for dihedral types that are not <em>class2</em>.</p>
+<p>A dihedral style of <em>none</em> with no additional coefficients can be used
 in place of a dihedral style, either in a input script dihedral_coeff
 command or in the data file, if you desire to turn off interactions
-for specific dihedral types.
-</P>
-<HR>
+for specific dihedral types.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This dihedral style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
+<p>Unlike other dihedral styles, the hybrid dihedral style does not store
+dihedral coefficient info for individual sub-styles in a <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Thus when retarting a simulation from a
+restart file, you need to re-specify dihedral_coeff commands.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This dihedral style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-</P>
-<P>Unlike other dihedral styles, the hybrid dihedral style does not store
-dihedral coefficient info for individual sub-styles in a <A HREF = "restart.html">binary
-restart files</A>.  Thus when retarting a simulation from a
-restart file, you need to re-specify dihedral_coeff commands.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dihedral_coeff.html">dihedral_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
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diff --git a/doc/dihedral_multi_harmonic.html b/doc/dihedral_multi_harmonic.html
index 5557b772b4..9fc9d7ac88 100644
--- a/doc/dihedral_multi_harmonic.html
+++ b/doc/dihedral_multi_harmonic.html
@@ -1,79 +1,252 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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+      </div>
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-
-
-<HR>
-
-<H3>dihedral_style multi/harmonic command 
-</H3>
-<H3>dihedral_style multi/harmonic/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>dihedral_style multi/harmonic 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>dihedral_style multi/harmonic
-dihedral_coeff 1 20 20 20 20 20 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>multi/harmonic</I> dihedral style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/dihedral_multi_harmonic.jpg">
-</CENTER>
-<P>The following coefficients must be defined for each dihedral type via the
-<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command as in the example above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI>A1 (energy)
-<LI>A2 (energy)
-<LI>A3 (energy)
-<LI>A4 (energy)
-<LI>A5 (energy) 
-</UL>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>dihedral_style multi/harmonic command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="dihedral-style-multi-harmonic-command">
+<span id="index-0"></span><h1>dihedral_style multi/harmonic command<a class="headerlink" href="#dihedral-style-multi-harmonic-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="dihedral-style-multi-harmonic-omp-command">
+<h1>dihedral_style multi/harmonic/omp command<a class="headerlink" href="#dihedral-style-multi-harmonic-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_style multi/harmonic
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_style multi/harmonic
+dihedral_coeff 1 20 20 20 20 20
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>multi/harmonic</em> dihedral style uses the potential</p>
+<img alt="_images/dihedral_multi_harmonic.jpg" class="align-center" src="_images/dihedral_multi_harmonic.jpg" />
+<p>The following coefficients must be defined for each dihedral type via the
+<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command as in the example above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li>A1 (energy)</li>
+<li>A2 (energy)</li>
+<li>A3 (energy)</li>
+<li>A4 (energy)</li>
+<li>A5 (energy)</li>
+</ul>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This dihedral style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This dihedral style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dihedral_coeff.html">dihedral_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
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diff --git a/doc/dihedral_nharmonic.html b/doc/dihedral_nharmonic.html
index 256ea0651a..6450ec8f03 100644
--- a/doc/dihedral_nharmonic.html
+++ b/doc/dihedral_nharmonic.html
@@ -1,79 +1,253 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+        
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>dihedral_style nharmonic command 
-</H3>
-<H3>dihedral_style nharmonic/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>dihedral_style nharmonic 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>dihedral_style nharmonic
-dihedral_coeff 3 10.0 20.0 30.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>nharmonic</I> dihedral style uses the potential:
-</P>
-<CENTER><IMG SRC = "Eqs/dihedral_nharmonic.jpg">
-</CENTER>
-<P>The following coefficients must be defined for each dihedral type via the
-<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command as in the example above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI>n (integer >=1)
-<LI>A1 (energy)
-<LI>A2 (energy)
-<LI>...
-<LI>An (energy) 
-</UL>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>dihedral_style nharmonic command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="dihedral-style-nharmonic-command">
+<span id="index-0"></span><h1>dihedral_style nharmonic command<a class="headerlink" href="#dihedral-style-nharmonic-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="dihedral-style-nharmonic-omp-command">
+<h1>dihedral_style nharmonic/omp command<a class="headerlink" href="#dihedral-style-nharmonic-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_style nharmonic
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_style nharmonic
+dihedral_coeff 3 10.0 20.0 30.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>nharmonic</em> dihedral style uses the potential:</p>
+<img alt="_images/dihedral_nharmonic.jpg" class="align-center" src="_images/dihedral_nharmonic.jpg" />
+<p>The following coefficients must be defined for each dihedral type via the
+<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command as in the example above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li>n (integer &gt;=1)</li>
+<li>A1 (energy)</li>
+<li>A2 (energy)</li>
+<li>...</li>
+<li>An (energy)</li>
+</ul>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This angle style can only be used if LAMMPS was built with the
+USER_MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
+section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This angle style can only be used if LAMMPS was built with the
-USER_MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> 
-section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dihedral_coeff.html">dihedral_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
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diff --git a/doc/dihedral_none.html b/doc/dihedral_none.html
index 439ab77036..83dbd7d8a4 100644
--- a/doc/dihedral_none.html
+++ b/doc/dihedral_none.html
@@ -1,34 +1,218 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+        
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>dihedral_style none command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>dihedral_style none 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>dihedral_style none 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Using an dihedral style of none means dihedral forces are not
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>dihedral_style none command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="dihedral-style-none-command">
+<span id="index-0"></span><h1>dihedral_style none command<a class="headerlink" href="#dihedral-style-none-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_style none
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_style none
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Using an dihedral style of none means dihedral forces are not
 computed, even if quadruplets of dihedral atoms were listed in the
-data file read by the <A HREF = "read_data.html">read_data</A> command.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+data file read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+<p><strong>Related commands:</strong> none</p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
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+    <p>
+        &copy; Copyright .
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\ No newline at end of file
diff --git a/doc/dihedral_opls.html b/doc/dihedral_opls.html
index 133841c79c..c509b8111a 100644
--- a/doc/dihedral_opls.html
+++ b/doc/dihedral_opls.html
@@ -1,93 +1,261 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
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+  
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+  
+  <title>dihedral_style opls command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
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+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>dihedral_style opls command 
-</H3>
-<H3>dihedral_style opls/kk command 
-</H3>
-<H3>dihedral_style opls/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>dihedral_style opls 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>dihedral_style opls
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>dihedral_style opls command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="dihedral-style-opls-command">
+<span id="index-0"></span><h1>dihedral_style opls command<a class="headerlink" href="#dihedral-style-opls-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="dihedral-style-opls-kk-command">
+<h1>dihedral_style opls/kk command<a class="headerlink" href="#dihedral-style-opls-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="dihedral-style-opls-omp-command">
+<h1>dihedral_style opls/omp command<a class="headerlink" href="#dihedral-style-opls-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_style opls
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_style opls
 dihedral_coeff 1 1.740 -0.157 0.279 0.00   # CT-CT-CT-CT
 dihedral_coeff 2 0.000 0.000 0.366 0.000   # CT-CT-CT-HC
-dihedral_coeff 3 0.000 0.000 0.318 0.000   # HC-CT-CT-HC 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>opls</I> dihedral style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/dihedral_opls.jpg">
-</CENTER>
-<P>Note that the usual 1/2 factor is not included in the K values.
-</P>
-<P>This dihedral potential is used in the OPLS force field and is
-described in <A HREF = "#Watkins">(Watkins)</A>.
-</P>
-<P>The following coefficients must be defined for each dihedral type via the
-<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command as in the example above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI>K1 (energy)
-<LI>K2 (energy)
-<LI>K3 (energy)
-<LI>K4 (energy) 
-</UL>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+dihedral_coeff 3 0.000 0.000 0.318 0.000   # HC-CT-CT-HC
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>opls</em> dihedral style uses the potential</p>
+<img alt="_images/dihedral_opls.jpg" class="align-center" src="_images/dihedral_opls.jpg" />
+<p>Note that the usual 1/2 factor is not included in the K values.</p>
+<p>This dihedral potential is used in the OPLS force field and is
+described in <a class="reference internal" href="#watkins"><span>(Watkins)</span></a>.</p>
+<p>The following coefficients must be defined for each dihedral type via the
+<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command as in the example above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li>K1 (energy)</li>
+<li>K2 (energy)</li>
+<li>K3 (energy)</li>
+<li>K4 (energy)</li>
+</ul>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This dihedral style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="watkins"><strong>(Watkins)</strong> Watkins and Jorgensen, J Phys Chem A, 105, 4118-4125 (2001).</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This dihedral style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dihedral_coeff.html">dihedral_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
 
-<A NAME = "Watkins"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Watkins)</B> Watkins and Jorgensen, J Phys Chem A, 105, 4118-4125 (2001).
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+
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diff --git a/doc/dihedral_quadratic.html b/doc/dihedral_quadratic.html
index 2d6ffa43f1..6faaab69f4 100644
--- a/doc/dihedral_quadratic.html
+++ b/doc/dihedral_quadratic.html
@@ -1,80 +1,253 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>dihedral_style quadratic command 
-</H3>
-<H3>dihedral_style quadratic/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>dihedral_style quadratic 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>dihedral_style quadratic
-dihedral_coeff 100.0 80.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>quadratic</I> dihedral style uses the potential:
-</P>
-<CENTER><IMG SRC = "Eqs/dihedral_quadratic.jpg">
-</CENTER>
-<P>This dihedral potential can be used to keep a dihedral in a predefined
-value (cis=zero, right-hand convention is used).
-</P>
-<P>The following coefficients must be defined for each dihedral type via
-the <A HREF = "dihedral_coeff.html">dihedral_coeff</A> command as in the example
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>dihedral_style quadratic command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="dihedral-style-quadratic-command">
+<span id="index-0"></span><h1>dihedral_style quadratic command<a class="headerlink" href="#dihedral-style-quadratic-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="dihedral-style-quadratic-omp-command">
+<h1>dihedral_style quadratic/omp command<a class="headerlink" href="#dihedral-style-quadratic-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_style quadratic
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_style quadratic
+dihedral_coeff 100.0 80.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>quadratic</em> dihedral style uses the potential:</p>
+<img alt="_images/dihedral_quadratic.jpg" class="align-center" src="_images/dihedral_quadratic.jpg" />
+<p>This dihedral potential can be used to keep a dihedral in a predefined
+value (cis=zero, right-hand convention is used).</p>
+<p>The following coefficients must be defined for each dihedral type via
+the <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command as in the example
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands:
-</P>
-<UL><LI>K (energy/radian^2) 
-<LI>phi0 (degrees) 
-</UL>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands:</p>
+<ul class="simple">
+<li>K (energy/radian^2)</li>
+<li>phi0 (degrees)</li>
+</ul>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This angle style can only be used if LAMMPS was built with the
+USER_MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
+section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This angle style can only be used if LAMMPS was built with the
-USER_MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> 
-section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dihedral_coeff.html">dihedral_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
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diff --git a/doc/dihedral_style.html b/doc/dihedral_style.html
index 0eb962eadc..f186ee018b 100644
--- a/doc/dihedral_style.html
+++ b/doc/dihedral_style.html
@@ -1,121 +1,296 @@
-<HTML>
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
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+
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>dihedral_style command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>dihedral_style style 
-</PRE>
-<UL><LI>style = <I>none</I> or <I>hybrid</I> or <I>charmm</I> or <I>class2</I> or <I>harmonic</I> or <I>helix</I> or         <I>multi/harmonic</I> or <I>opls</I> 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>dihedral_style harmonic
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
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+      
+    <li>dihedral_style command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="dihedral-style-command">
+<span id="index-0"></span><h1>dihedral_style command<a class="headerlink" href="#dihedral-style-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_style style
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>none</em> or <em>hybrid</em> or <em>charmm</em> or <em>class2</em> or <em>harmonic</em> or <em>helix</em> or         <em>multi/harmonic</em> or <em>opls</em></li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_style harmonic
 dihedral_style multi/harmonic
-dihedral_style hybrid harmonic charmm 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Set the formula(s) LAMMPS uses to compute dihedral interactions
+dihedral_style hybrid harmonic charmm
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Set the formula(s) LAMMPS uses to compute dihedral interactions
 between quadruplets of atoms, which remain in force for the duration
 of the simulation.  The list of dihedral quadruplets is read in by a
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A> command
-from a data or restart file.
-</P>
-<P>Hybrid models where dihedrals are computed using different dihedral
-potentials can be setup using the <I>hybrid</I> dihedral style.
-</P>
-<P>The coefficients associated with a dihedral style can be specified in
-a data or restart file or via the <A HREF = "dihedral_coeff.html">dihedral_coeff</A>
-command.
-</P>
-<P>All dihedral potentials store their coefficient data in binary restart
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command
+from a data or restart file.</p>
+<p>Hybrid models where dihedrals are computed using different dihedral
+potentials can be setup using the <em>hybrid</em> dihedral style.</p>
+<p>The coefficients associated with a dihedral style can be specified in
+a data or restart file or via the <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>
+command.</p>
+<p>All dihedral potentials store their coefficient data in binary restart
 files which means dihedral_style and
-<A HREF = "dihedral_coeff.html">dihedral_coeff</A> commands do not need to be
+<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> commands do not need to be
 re-specified in an input script that restarts a simulation.  See the
-<A HREF = "read_restart.html">read_restart</A> command for details on how to do
-this.  The one exception is that dihedral_style <I>hybrid</I> only stores
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for details on how to do
+this.  The one exception is that dihedral_style <em>hybrid</em> only stores
 the list of sub-styles in the restart file; dihedral coefficients need
-to be re-specified.
-</P>
-<P>IMPORTANT NOTE: When both a dihedral and pair style is defined, the
-<A HREF = "special_bonds.html">special_bonds</A> command often needs to be used to
+to be re-specified.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">When both a dihedral and pair style is defined, the
+<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command often needs to be used to
 turn off (or weight) the pairwise interaction that would otherwise
-exist between 4 bonded atoms.
-</P>
-<P>In the formulas listed for each dihedral style, <I>phi</I> is the torsional
+exist between 4 bonded atoms.</p>
+</div>
+<p>In the formulas listed for each dihedral style, <em>phi</em> is the torsional
 angle defined by the quadruplet of atoms.  This angle has a sign
-convention as shown in this diagram:
-</P>
-<CENTER><IMG SRC = "Eqs/dihedral_sign.jpg">
-</CENTER>
-<P>where the I,J,K,L ordering of the 4 atoms that define the dihedral
-is from left to right.
-</P>
-<P>This sign convention effects several of the dihedral styles listed
+convention as shown in this diagram:</p>
+<img alt="_images/dihedral_sign.jpg" class="align-center" src="_images/dihedral_sign.jpg" />
+<p>where the I,J,K,L ordering of the 4 atoms that define the dihedral
+is from left to right.</p>
+<p>This sign convention effects several of the dihedral styles listed
 below (e.g. charmm, helix) in the sense that the energy formula
 depends on the sign of phi, which may be reflected in the value of the
-coefficients you specify.
-</P>
-<P>IMPORTANT NOTE: When comparing the formulas and coefficients for
+coefficients you specify.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">When comparing the formulas and coefficients for
 various LAMMPS dihedral styles with dihedral equations defined by
 other force fields, note that some force field implementations
-divide/multiply the energy prefactor <I>K</I> by the multiple number of
+divide/multiply the energy prefactor <em>K</em> by the multiple number of
 torsions that contain the J-K bond in an I-J-K-L torsion.  LAMMPS does
 not do this, i.e. the listed dihedral equation applies to each
-individual dihedral.  Thus you need to define <I>K</I> appropriately via
-the <A HREF = "dihedral_coeff.html">dihedral_coeff</A> command to account for this
-difference if necessary.
-</P>
-<HR>
-
-<P>Here is an alphabetic list of dihedral styles defined in LAMMPS.  Click on
+individual dihedral.  Thus you need to define <em>K</em> appropriately via
+the <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command to account for this
+difference if necessary.</p>
+</div>
+<hr class="docutils" />
+<p>Here is an alphabetic list of dihedral styles defined in LAMMPS.  Click on
 the style to display the formula it computes and coefficients
-specified by the associated <A HREF = "dihedral_coeff.html">dihedral_coeff</A> command.
-</P>
-<P>Note that there are also additional dihedral styles submitted by users
+specified by the associated <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command.</p>
+<p>Note that there are also additional dihedral styles submitted by users
 which are included in the LAMMPS distribution.  The list of these with
 links to the individual styles are given in the dihedral section of
-<A HREF = "Section_commands.html#cmd_5">this page</A>.
-</P>
-<UL><LI><A HREF = "dihedral_none.html">dihedral_style none</A> - turn off dihedral interactions
-<LI><A HREF = "dihedral_hybrid.html">dihedral_style hybrid</A> - define multiple styles of dihedral interactions 
-</UL>
-<UL><LI><A HREF = "dihedral_charmm.html">dihedral_style charmm</A> - CHARMM dihedral
-<LI><A HREF = "dihedral_class2.html">dihedral_style class2</A> - COMPASS (class 2) dihedral
-<LI><A HREF = "dihedral_harmonic.html">dihedral_style harmonic</A> - harmonic dihedral
-<LI><A HREF = "dihedral_helix.html">dihedral_style helix</A> - helix dihedral
-<LI><A HREF = "dihedral_multi_harmonic.html">dihedral_style multi/harmonic</A> - multi-harmonic dihedral
-<LI><A HREF = "dihedral_opls.html">dihedral_style opls</A> - OPLS dihedral 
-</UL>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>Dihedral styles can only be set for atom styles that allow dihedrals
-to be defined.
-</P>
-<P>Most dihedral styles are part of the MOLECULE package.  They are only
-enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
+<a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
+<ul class="simple">
+<li><a class="reference internal" href="dihedral_none.html"><em>dihedral_style none</em></a> - turn off dihedral interactions</li>
+<li><a class="reference internal" href="dihedral_hybrid.html"><em>dihedral_style hybrid</em></a> - define multiple styles of dihedral interactions</li>
+<li><a class="reference internal" href="dihedral_charmm.html"><em>dihedral_style charmm</em></a> - CHARMM dihedral</li>
+<li><a class="reference internal" href="dihedral_class2.html"><em>dihedral_style class2</em></a> - COMPASS (class 2) dihedral</li>
+<li><a class="reference internal" href="dihedral_harmonic.html"><em>dihedral_style harmonic</em></a> - harmonic dihedral</li>
+<li><a class="reference internal" href="dihedral_helix.html"><em>dihedral_style helix</em></a> - helix dihedral</li>
+<li><a class="reference internal" href="dihedral_multi_harmonic.html"><em>dihedral_style multi/harmonic</em></a> - multi-harmonic dihedral</li>
+<li><a class="reference internal" href="dihedral_opls.html"><em>dihedral_style opls</em></a> - OPLS dihedral</li>
+</ul>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>Dihedral styles can only be set for atom styles that allow dihedrals
+to be defined.</p>
+<p>Most dihedral styles are part of the MOLECULE package.  They are only
+enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.
 The doc pages for individual dihedral potentials tell if it is part of
-a package.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dihedral_coeff.html">dihedral_coeff</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>dihedral_style none
-</P>
-</HTML>
+a package.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>dihedral_style none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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diff --git a/doc/dihedral_table.html b/doc/dihedral_table.html
index 754bac683e..edd61be1d3 100644
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+++ b/doc/dihedral_table.html
@@ -1,105 +1,223 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>dihedral_style table command 
-</H3>
-<H3>dihedral_style table/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>dihedral_style table style Ntable 
-</PRE>
-<UL><LI>style = <I>linear</I> or <I>spline</I> = method of interpolation
-<LI>Ntable = size of the internal lookup table 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>dihedral_style table spline 400
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>dihedral_style table command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="dihedral-style-table-command">
+<span id="index-0"></span><h1>dihedral_style table command<a class="headerlink" href="#dihedral-style-table-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="dihedral-style-table-omp-command">
+<h1>dihedral_style table/omp command<a class="headerlink" href="#dihedral-style-table-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_style table style Ntable
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>linear</em> or <em>spline</em> = method of interpolation</li>
+<li>Ntable = size of the internal lookup table</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dihedral_style table spline 400
 dihedral_style table linear 1000
 dihedral_coeff 1 file.table DIH_TABLE1
-dihedral_coeff 2 file.table DIH_TABLE2 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>table</I> dihedral style creates interpolation tables of length
-<I>Ntable</I> from dihedral potential and derivative values listed in a
-file(s) as a function of the dihedral angle "phi".  The files are read
-by the <A HREF = "dihedral_coeff.html">dihedral_coeff</A> command.
-</P>
-<P>The interpolation tables are created by fitting cubic splines to the
+dihedral_coeff 2 file.table DIH_TABLE2
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>table</em> dihedral style creates interpolation tables of length
+<em>Ntable</em> from dihedral potential and derivative values listed in a
+file(s) as a function of the dihedral angle &#8220;phi&#8221;.  The files are read
+by the <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command.</p>
+<p>The interpolation tables are created by fitting cubic splines to the
 file values and interpolating energy and derivative values at each of
-<I>Ntable</I> dihedral angles. During a simulation, these tables are used
+<em>Ntable</em> dihedral angles. During a simulation, these tables are used
 to interpolate energy and force values on individual atoms as
-needed. The interpolation is done in one of 2 styles: <I>linear</I> or
-<I>spline</I>.
-</P>
-<P>For the <I>linear</I> style, the dihedral angle (phi) is used to find 2
+needed. The interpolation is done in one of 2 styles: <em>linear</em> or
+<em>spline</em>.</p>
+<p>For the <em>linear</em> style, the dihedral angle (phi) is used to find 2
 surrounding table values from which an energy or its derivative is
-computed by linear interpolation.
-</P>
-<P>For the <I>spline</I> style, cubic spline coefficients are computed and
-stored at each of the <I>Ntable</I> evenly-spaced values in the
+computed by linear interpolation.</p>
+<p>For the <em>spline</em> style, cubic spline coefficients are computed and
+stored at each of the <em>Ntable</em> evenly-spaced values in the
 interpolated table.  For a given dihedral angle (phi), the appropriate
 coefficients are chosen from this list, and a cubic polynomial is used
-to compute the energy and the derivative at this angle.
-</P>
-<P>The following coefficients must be defined for each dihedral type via
-the <A HREF = "dihedral_coeff.html">dihedral_coeff</A> command as in the example
-above.
-</P>
-<UL><LI>filename
-<LI>keyword 
-</UL>
-<P>The filename specifies a file containing tabulated energy and
+to compute the energy and the derivative at this angle.</p>
+<p>The following coefficients must be defined for each dihedral type via
+the <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command as in the example
+above.</p>
+<ul class="simple">
+<li>filename</li>
+<li>keyword</li>
+</ul>
+<p>The filename specifies a file containing tabulated energy and
 derivative values. The keyword specifies a section of the file.  The
-format of this file is described below.
-</P>
-<HR>
-
-<P>The format of a tabulated file is as follows (without the
+format of this file is described below.</p>
+<hr class="docutils" />
+<p>The format of a tabulated file is as follows (without the
 parenthesized comments).  It can begin with one or more comment
-or blank lines.
-</P>
-<PRE># Table of the potential and its negative derivative  
-</PRE>
-<PRE>DIH_TABLE1                   (keyword is the first text on line)
+or blank lines.</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="c"># Table of the potential and its negative derivative</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>DIH_TABLE1                   (keyword is the first text on line)
 N 30 DEGREES                 (N, NOF, DEGREES, RADIANS, CHECKU/F)
                              (blank line)
 1 -168.0 -1.40351172223 -0.0423346818422
 2 -156.0 -1.70447981034 -0.00811786522531
 3 -144.0 -1.62956100432 0.0184129719987
 ...
-30 180.0 -0.707106781187 -0.0719306095245 
-</PRE>
-<PRE># Example 2: table of the potential. Forces omitted 
-</PRE>
-<PRE>DIH_TABLE2
-N 30 NOF CHECKU testU.dat CHECKF testF.dat 
-</PRE>
-<PRE>1 -168.0 -1.40351172223
+30 180.0 -0.707106781187 -0.0719306095245
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre><span class="c"># Example 2: table of the potential. Forces omitted</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>DIH_TABLE2
+N 30 NOF CHECKU testU.dat CHECKF testF.dat
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>1 -168.0 -1.40351172223
 2 -156.0 -1.70447981034
 3 -144.0 -1.62956100432
 ...
-30 180.0 -0.707106781187 
-</PRE>
-<P>A section begins with a non-blank line whose 1st character is not a
-"#"; blank lines or lines starting with "#" can be used as comments
+30 180.0 -0.707106781187
+</pre></div>
+</div>
+<p>A section begins with a non-blank line whose 1st character is not a
+&#8220;#&#8221;; blank lines or lines starting with &#8220;#&#8221; can be used as comments
 between sections. The first line begins with a keyword which
 identifies the section. The line can contain additional text, but the
 initial text must match the argument specified in the
-<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command. The next line lists (in
+<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command. The next line lists (in
 any order) one or more parameters for the table. Each parameter is a
-keyword followed by one or more numeric values.
-</P>
-<P>Following a blank line, the next N lines list the tabulated values. On
+keyword followed by one or more numeric values.</p>
+<p>Following a blank line, the next N lines list the tabulated values. On
 each line, the 1st value is the index from 1 to N, the 2nd value is
 the angle value, the 3rd value is the energy (in energy units), and
 the 4th is -dE/d(phi) also in energy units). The 3rd term is the
@@ -108,104 +226,151 @@ term (when present) is the negative derivative of the energy with
 respect to the angle (in degrees, or radians depending on whether the
 user selected DEGREES or RADIANS).  Thus the units of the last term
 are still energy, not force. The dihedral angle values must increase
-from one line to the next.
-</P>
-<P>Dihedral table splines are cyclic.  There is no discontinuity at 180
+from one line to the next.</p>
+<p>Dihedral table splines are cyclic.  There is no discontinuity at 180
 degrees (or at any other angle).  Although in the examples above, the
 angles range from -180 to 180 degrees, in general, the first angle in
 the list can have any value (positive, zero, or negative).  However
-the <I>range</I> of angles represented in the table must be <I>strictly</I> less
+the <em>range</em> of angles represented in the table must be <em>strictly</em> less
 than 360 degrees (2pi radians) to avoid angle overlap.  (You may not
 supply entries in the table for both 180 and -180, for example.)  If
-the user's table covers only a narrow range of dihedral angles,
-strange numerical behavior can occur in the large remaining gap.
-</P>
-<P><B>Parameters:</B>
-</P>
-<P>The parameter "N" is required and its value is the number of table
+the user&#8217;s table covers only a narrow range of dihedral angles,
+strange numerical behavior can occur in the large remaining gap.</p>
+<p><strong>Parameters:</strong></p>
+<p>The parameter &#8220;N&#8221; is required and its value is the number of table
 entries that follow. Note that this may be different than the N
-specified in the <A HREF = "dihedral_style.html">dihedral_style table</A> command.
-Let <I>Ntable</I> is the number of table entries requested dihedral_style
-command, and let <I>Nfile</I> be the parameter following "N" in the
-tabulated file ("30" in the sparse example above).  What LAMMPS does
-is a preliminary interpolation by creating splines using the <I>Nfile</I>
+specified in the <a class="reference internal" href="dihedral_style.html"><em>dihedral_style table</em></a> command.
+Let <em>Ntable</em> is the number of table entries requested dihedral_style
+command, and let <em>Nfile</em> be the parameter following &#8220;N&#8221; in the
+tabulated file (&#8220;30&#8221; in the sparse example above).  What LAMMPS does
+is a preliminary interpolation by creating splines using the <em>Nfile</em>
 tabulated values as nodal points.  It uses these to interpolate as
-needed to generate energy and derivative values at <I>Ntable</I> different
+needed to generate energy and derivative values at <em>Ntable</em> different
 points (which are evenly spaced over a 360 degree range, even if the
-angles in the file are not).  The resulting tables of length <I>Ntable</I>
+angles in the file are not).  The resulting tables of length <em>Ntable</em>
 are then used as described above, when computing energy and force for
 individual dihedral angles and their atoms.  This means that if you
-want the interpolation tables of length <I>Ntable</I> to match exactly what
+want the interpolation tables of length <em>Ntable</em> to match exactly what
 is in the tabulated file (with effectively nopreliminary
-interpolation), you should set <I>Ntable</I> = <I>Nfile</I>.  To insure the
-nodal points in the user's file are aligned with the interpolated
+interpolation), you should set <em>Ntable</em> = <em>Nfile</em>.  To insure the
+nodal points in the user&#8217;s file are aligned with the interpolated
 table entries, the angles in the table should be integer multiples of
-360/<I>Ntable</I> degrees, or 2*PI/<I>Ntable</I> radians (depending on your
-choice of angle units).
-</P>
-<P>The optional "NOF" keyword allows the user to omit the forces
+360/<em>Ntable</em> degrees, or 2*PI/<em>Ntable</em> radians (depending on your
+choice of angle units).</p>
+<p>The optional &#8220;NOF&#8221; keyword allows the user to omit the forces
 (negative energy derivatives) from the table file (normally located in
 the 4th column).  In their place, forces will be calculated
 automatically by differentiating the potential energy function
 indicated by the 3rd column of the table (using either linear or
-spline interpolation).
-</P>
-<P>The optional "DEGREES" keyword allows the user to specify angles in
-degrees instead of radians (default).
-</P>
-<P>The optional "RADIANS" keyword allows the user to specify angles in
+spline interpolation).</p>
+<p>The optional &#8220;DEGREES&#8221; keyword allows the user to specify angles in
+degrees instead of radians (default).</p>
+<p>The optional &#8220;RADIANS&#8221; keyword allows the user to specify angles in
 radians instead of degrees.  (Note: This changes the way the forces
-are scaled in the 4th column of the data file.)
-</P>
-<P>The optional "CHECKU" keyword is followed by a filename.  This allows
-the user to save all of the the <I>Ntable</I> different entries in the
+are scaled in the 4th column of the data file.)</p>
+<p>The optional &#8220;CHECKU&#8221; keyword is followed by a filename.  This allows
+the user to save all of the the <em>Ntable</em> different entries in the
 interpolated energy table to a file to make sure that the interpolated
-function agrees with the user's expectations.  (Note: You can
-temporarily increase the <I>Ntable</I> parameter to a high value for this
-purpose.  "<I>Ntable</I>" is explained above.)
-</P>
-<P>The optional "CHECKF" keyword is analogous to the "CHECKU" keyword.
+function agrees with the user&#8217;s expectations.  (Note: You can
+temporarily increase the <em>Ntable</em> parameter to a high value for this
+purpose.  &#8220;<em>Ntable</em>&#8221; is explained above.)</p>
+<p>The optional &#8220;CHECKF&#8221; keyword is analogous to the &#8220;CHECKU&#8221; keyword.
 It is followed by a filename, and it allows the user to check the
 interpolated force table.  This option is available even if the user
-selected the "NOF" option.
-</P>
-<P>Note that one file can contain many sections, each with a tabulated
+selected the &#8220;NOF&#8221; option.</p>
+<p>Note that one file can contain many sections, each with a tabulated
 potential. LAMMPS reads the file section by section until it finds one
-that matches the specified keyword.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+that matches the specified keyword.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_6">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This dihedral style can only be used if LAMMPS was built with the
-USER-MISC package.  See the <A HREF = "Section_start.html#2_3">Making LAMMPS</A>
-section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dihedral_coeff.html">dihedral_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-6"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This dihedral style can only be used if LAMMPS was built with the
+USER-MISC package.  See the <span class="xref std std-ref">Making LAMMPS</span>
+section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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diff --git a/doc/dimension.html b/doc/dimension.html
index 65099ab255..17dee72b0a 100644
--- a/doc/dimension.html
+++ b/doc/dimension.html
@@ -1,53 +1,240 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+        
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+        
+        </a>
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+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
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+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
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-
-
-<HR>
-
-<H3>dimension command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>dimension N 
-</PRE>
-<UL><LI>N = 2 or 3 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>dimension 2 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Set the dimensionality of the simulation.  By default LAMMPS runs 3d
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
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+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>dimension command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="dimension-command">
+<span id="index-0"></span><h1>dimension command<a class="headerlink" href="#dimension-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dimension N
+</pre></div>
+</div>
+<ul class="simple">
+<li>N = 2 or 3</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dimension 2
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Set the dimensionality of the simulation.  By default LAMMPS runs 3d
 simulations.  To run a 2d simulation, this command should be used
 prior to setting up a simulation box via the
-<A HREF = "create_box.html">create_box</A> or <A HREF = "read_data.html">read_data</A> commands.
-Restart files also store this setting.
-</P>
-<P>See the discussion in <A HREF = "Section_howto.html">Section_howto</A> for
-additional instructions on how to run 2d simulations.
-</P>
-<P>IMPORTANT NOTE: Some models in LAMMPS treat particles as finite-size
+<a class="reference internal" href="create_box.html"><em>create_box</em></a> or <a class="reference internal" href="read_data.html"><em>read_data</em></a> commands.
+Restart files also store this setting.</p>
+<p>See the discussion in <a class="reference internal" href="Section_howto.html"><em>Section_howto</em></a> for
+additional instructions on how to run 2d simulations.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Some models in LAMMPS treat particles as finite-size
 spheres or ellipsoids, as opposed to point particles.  In 2d, the
 particles will still be spheres or ellipsoids, not circular disks or
-ellipses, meaning their moment of inertia will be the same as in 3d.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This command must be used before the simulation box is defined by a
-<A HREF = "read_data.html">read_data</A> or <A HREF = "create_box.html">create_box</A> command.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_enforce2d.html">fix enforce2d</A>
-</P>
-<P><B>Default:</B>
-</P>
-<PRE>dimension 3 
-</PRE>
-</HTML>
+ellipses, meaning their moment of inertia will be the same as in 3d.</p>
+</div>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command must be used before the simulation box is defined by a
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="create_box.html"><em>create_box</em></a> command.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_enforce2d.html"><em>fix enforce2d</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dimension 3
+</pre></div>
+</div>
+</div>
+</div>
+
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diff --git a/doc/displace_atoms.html b/doc/displace_atoms.html
index 4906a78c5e..d769595eda 100644
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+++ b/doc/displace_atoms.html
@@ -1,125 +1,306 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>displace_atoms command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>displace_atoms group-ID style args keyword value ... 
-</PRE>
-<UL><LI>group-ID = ID of group of atoms to displace 
-
-<LI>style = <I>move</I> or <I>ramp</I> or <I>random</I> or <I>rotate</I> 
-
-<PRE>  <I>move</I> args = delx dely delz
+      
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+      
+    <li>displace_atoms command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="displace-atoms-command">
+<span id="index-0"></span><h1>displace_atoms command<a class="headerlink" href="#displace-atoms-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>displace_atoms group-ID style args keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>group-ID = ID of group of atoms to displace</li>
+<li>style = <em>move</em> or <em>ramp</em> or <em>random</em> or <em>rotate</em></li>
+</ul>
+<pre class="literal-block">
+<em>move</em> args = delx dely delz
     delx,dely,delz = distance to displace in each dimension (distance units)
-  <I>ramp</I> args = ddim dlo dhi dim clo chi
-    ddim = <I>x</I> or <I>y</I> or <I>z</I>
+  <em>ramp</em> args = ddim dlo dhi dim clo chi
+    ddim = <em>x</em> or <em>y</em> or <em>z</em>
     dlo,dhi = displacement distance between dlo and dhi (distance units)
-    dim = <I>x</I> or <I>y</I> or <I>z</I>
+    dim = <em>x</em> or <em>y</em> or <em>z</em>
     clo,chi = lower and upper bound of domain to displace (distance units)
-  <I>random</I> args = dx dy dz seed
+  <em>random</em> args = dx dy dz seed
     dx,dy,dz = random displacement magnitude in each dimension (distance units)
     seed = random # seed (positive integer)
-  <I>rotate</I> args = Px Py Pz Rx Ry Rz theta
+  <em>rotate</em> args = Px Py Pz Rx Ry Rz theta
     Px,Py,Pz = origin point of axis of rotation (distance units)
     Rx,Ry,Rz = axis of rotation vector
-    theta = angle of rotation (degrees) 
-</PRE>
-<LI>zero or more keyword/value pairs may be appended 
-
-<PRE>  keyword = <I>units</I>
-    value = <I>box</I> or <I>lattice</I> 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>displace_atoms top move 0 -5 0 units box
-displace_atoms flow ramp x 0.0 5.0 y 2.0 20.5 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Displace a group of atoms.  This can be used to move atoms a large
+    theta = angle of rotation (degrees)
+</pre>
+<ul class="simple">
+<li>zero or more keyword/value pairs may be appended</li>
+</ul>
+<pre class="literal-block">
+keyword = <em>units</em>
+    value = <em>box</em> or <em>lattice</em>
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>displace_atoms top move 0 -5 0 units box
+displace_atoms flow ramp x 0.0 5.0 y 2.0 20.5
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Displace a group of atoms.  This can be used to move atoms a large
 distance before beginning a simulation or to randomize atoms initially
 on a lattice.  For example, in a shear simulation, an initial strain
 can be imposed on the system.  Or two groups of atoms can be brought
-into closer proximity.
-</P>
-<P>The <I>move</I> style displaces the group of atoms by the specified 3d
-distance.
-</P>
-<P>The <I>ramp</I> style displaces atoms a variable amount in one dimension
-depending on the atom's coordinate in a (possibly) different
+into closer proximity.</p>
+<p>The <em>move</em> style displaces the group of atoms by the specified 3d
+distance.</p>
+<p>The <em>ramp</em> style displaces atoms a variable amount in one dimension
+depending on the atom&#8217;s coordinate in a (possibly) different
 dimension.  For example, the second example command displaces atoms in
 the x-direction an amount between 0.0 and 5.0 distance units.  Each
-atom's displacement depends on the fractional distance its y
+atom&#8217;s displacement depends on the fractional distance its y
 coordinate is between 2.0 and 20.5.  Atoms with y-coordinates outside
-those bounds will be moved the minimum (0.0) or maximum (5.0) amount.
-</P>
-<P>The <I>random</I> style independently moves each atom in the group by a
+those bounds will be moved the minimum (0.0) or maximum (5.0) amount.</p>
+<p>The <em>random</em> style independently moves each atom in the group by a
 random displacement, uniformly sampled from a value between -dx and
 +dx in the x dimension, and similarly for y and z.  Random numbers are
 used in such a way that the displacement of a particular atom is the
-same, regardless of how many processors are being used.
-</P>
-<P>The <I>rotate</I> style rotates each atom in the group by the angle <I>theta</I>
-around a rotation axis <I>R</I> = (Rx,Ry,Rz) that goes thru a point <I>P</I> =
+same, regardless of how many processors are being used.</p>
+<p>The <em>rotate</em> style rotates each atom in the group by the angle <em>theta</em>
+around a rotation axis <em>R</em> = (Rx,Ry,Rz) that goes thru a point <em>P</em> =
 (Px,Py,Pz).  The direction of rotation for the atoms around the
 rotation axis is consistent with the right-hand rule: if your
-right-hand's thumb points along <I>R</I>, then your fingers wrap around the
-axis in the direction of positive theta.
-</P>
-<P>Distance units for displacements and the origin point of the <I>rotate</I>
-style are determined by the setting of <I>box</I> or <I>lattice</I> for the
-<I>units</I> keyword.  <I>Box</I> means distance units as defined by the
-<A HREF = "units.html">units</A> command - e.g. Angstroms for <I>real</I> units.
-<I>Lattice</I> means distance units are in lattice spacings.  The
-<A HREF = "lattice.html">lattice</A> command must have been previously used to
-define the lattice spacing.
-</P>
-<HR>
-
-<P>IMPORTANT NOTE: Care should be taken not to move atoms on top of other
+right-hand&#8217;s thumb points along <em>R</em>, then your fingers wrap around the
+axis in the direction of positive theta.</p>
+<p>Distance units for displacements and the origin point of the <em>rotate</em>
+style are determined by the setting of <em>box</em> or <em>lattice</em> for the
+<em>units</em> keyword.  <em>Box</em> means distance units as defined by the
+<a class="reference internal" href="units.html"><em>units</em></a> command - e.g. Angstroms for <em>real</em> units.
+<em>Lattice</em> means distance units are in lattice spacings.  The
+<a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have been previously used to
+define the lattice spacing.</p>
+<hr class="docutils" />
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Care should be taken not to move atoms on top of other
 atoms.  After the move, atoms are remapped into the periodic
 simulation box if needed, and any shrink-wrap boundary conditions (see
-the <A HREF = "boundary.html">boundary</A> command) are enforced which may change
+the <a class="reference internal" href="boundary.html"><em>boundary</em></a> command) are enforced which may change
 the box size.  Other than this effect, this command does not change
 the size or shape of the simulation box.  See the
-<A HREF = "change_box.html">change_box</A> command if that effect is desired.
-</P>
-<P>IMPORTANT NOTE: Atoms can be moved arbitrarily long distances by this
+<a class="reference internal" href="change_box.html"><em>change_box</em></a> command if that effect is desired.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Atoms can be moved arbitrarily long distances by this
 command.  If the simulation box is non-periodic and shrink-wrapped
-(see the <A HREF = "boundary.html">boundary</A> command), this can change its size
+(see the <a class="reference internal" href="boundary.html"><em>boundary</em></a> command), this can change its size
 or shape.  This is not a problem, except that the mapping of
 processors to the simulation box is not changed by this command from
-its initial 3d configuration; see the <A HREF = "processors.html">processors</A>
+its initial 3d configuration; see the <a class="reference internal" href="processors.html"><em>processors</em></a>
 command.  Thus, if the box size/shape changes dramatically, the
 mapping of processors to the simulation box may not end up as optimal
-as the initial mapping attempted to be.
-</P>
-<HR>
+as the initial mapping attempted to be.</p>
+</div>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>You cannot rotate around any rotation vector except the z-axis for a
+2d simulation.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="lattice.html"><em>lattice</em></a>, <a class="reference internal" href="change_box.html"><em>change_box</em></a>,
+<a class="reference internal" href="fix_move.html"><em>fix_move</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are units = lattice.</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>You cannot rotate around any rotation vector except the z-axis for a
-2d simulation.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "lattice.html">lattice</A>, <A HREF = "change_box.html">change_box</A>,
-<A HREF = "fix_move.html">fix_move</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are units = lattice.
-</P>
-</HTML>
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diff --git a/doc/dump.html b/doc/dump.html
index 05256568a7..2b8d87e770 100644
--- a/doc/dump.html
+++ b/doc/dump.html
@@ -1,78 +1,201 @@
-<HTML>
-<CENTER> <A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>dump command 
-</H3>
-<H3><A HREF = "dump_image.html">dump image</A> command 
-</H3>
-<H3><A HREF = "dump_image.html">dump movie</A> command 
-</H3>
-<H3><A HREF = "dump_molfile.html">dump molfile</A> command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>dump ID group-ID style N file args 
-</PRE>
-<UL><LI>ID = user-assigned name for the dump 
-
-<LI>group-ID = ID of the group of atoms to be dumped 
-
-<LI>style = <I>atom</I> or <I>atom/mpiio</I> or <I>cfg</I> or <I>cfg/mpiio</I> or <I>dcd</I> or <I>xtc</I> or <I>xyz</I> or <I>xyz/mpiio</I> or <I>image</I> or <I>movie</I> or <I>molfile</I> or <I>local</I> or <I>custom</I> or <I>custom/mpiio</I> 
-
-<LI>N = dump every this many timesteps 
-
-<LI>file = name of file to write dump info to 
-
-<LI>args = list of arguments for a particular style 
-
-<PRE>  <I>atom</I> args = none
-  <I>atom/mpiio</I> args = none
-  <I>cfg</I> args = same as <I>custom</I> args, see below
-  <I>cfg/mpiio</I> args = same as <I>custom</I> args, see below
-  <I>dcd</I> args = none
-  <I>xtc</I> args = none
-  <I>xyz</I> args = none 
-</PRE>
-<PRE>  <I>xyz/mpiio</I> args = none 
-</PRE>
-<PRE>  <I>image</I> args = discussed on <A HREF = "dump_image.html">dump image</A> doc page 
-</PRE>
-<PRE>  <I>movie</I> args = discussed on <A HREF = "dump_image.html">dump image</A> doc page 
-</PRE>
-<PRE>  <I>molfile</I> args = discussed on <A HREF = "dump_molfile.html">dump molfile</A> doc page 
-</PRE>
-<PRE>  <I>local</I> args = list of local attributes
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>dump command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="dump-command">
+<span id="index-0"></span><h1>dump command<a class="headerlink" href="#dump-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="dump-image-command">
+<h1><a class="reference internal" href="dump_image.html"><em>dump image</em></a> command<a class="headerlink" href="#dump-image-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="dump-movie-command">
+<h1><a class="reference internal" href="dump_image.html"><em>dump movie</em></a> command<a class="headerlink" href="#dump-movie-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="dump-molfile-command">
+<h1><a class="reference internal" href="dump_molfile.html"><em>dump molfile</em></a> command<a class="headerlink" href="#dump-molfile-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dump ID group-ID style N file args
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID = user-assigned name for the dump</li>
+<li>group-ID = ID of the group of atoms to be dumped</li>
+<li>style = <em>atom</em> or <em>atom/mpiio</em> or <em>cfg</em> or <em>cfg/mpiio</em> or <em>dcd</em> or <em>xtc</em> or <em>xyz</em> or <em>xyz/mpiio</em> or <em>image</em> or <em>movie</em> or <em>molfile</em> or <em>local</em> or <em>custom</em> or <em>custom/mpiio</em></li>
+<li>N = dump every this many timesteps</li>
+<li>file = name of file to write dump info to</li>
+<li>args = list of arguments for a particular style</li>
+</ul>
+<pre class="literal-block">
+<em>atom</em> args = none
+  <em>atom/mpiio</em> args = none
+  <em>cfg</em> args = same as <em>custom</em> args, see below
+  <em>cfg/mpiio</em> args = same as <em>custom</em> args, see below
+  <em>dcd</em> args = none
+  <em>xtc</em> args = none
+  <em>xyz</em> args = none
+</pre>
+<pre class="literal-block">
+<em>xyz/mpiio</em> args = none
+</pre>
+<pre class="literal-block">
+<em>image</em> args = discussed on <a class="reference internal" href="dump_image.html"><em>dump image</em></a> doc page
+</pre>
+<pre class="literal-block">
+<em>movie</em> args = discussed on <a class="reference internal" href="dump_image.html"><em>dump image</em></a> doc page
+</pre>
+<pre class="literal-block">
+<em>molfile</em> args = discussed on <a class="reference internal" href="dump_molfile.html"><em>dump molfile</em></a> doc page
+</pre>
+<pre class="literal-block">
+<em>local</em> args = list of local attributes
     possible attributes = index, c_ID, c_ID[N], f_ID, f_ID[N]
       index = enumeration of local values
       c_ID = local vector calculated by a compute with ID
       c_ID[N] = Nth column of local array calculated by a compute with ID
       f_ID = local vector calculated by a fix with ID
-      f_ID[N] = Nth column of local array calculated by a fix with ID 
-</PRE>
-<PRE>  <I>custom</I> or <I>custom/mpiio</I> args = list of atom attributes
+      f_ID[N] = Nth column of local array calculated by a fix with ID
+</pre>
+<pre class="literal-block">
+<em>custom</em> or <em>custom/mpiio</em> args = list of atom attributes
     possible attributes = id, mol, proc, procp1, type, element, mass,
-			  x, y, z, xs, ys, zs, xu, yu, zu, 
-			  xsu, ysu, zsu, ix, iy, iz,
-			  vx, vy, vz, fx, fy, fz,
+                       x, y, z, xs, ys, zs, xu, yu, zu,
+                       xsu, ysu, zsu, ix, iy, iz,
+                       vx, vy, vz, fx, fy, fz,
                           q, mux, muy, muz, mu,
                           radius, diameter, omegax, omegay, omegaz,
-			  angmomx, angmomy, angmomz, tqx, tqy, tqz,
-			  c_ID, c_ID[N], f_ID, f_ID[N], v_name 
-</PRE>
-<PRE>      id = atom ID
+                       angmomx, angmomy, angmomz, tqx, tqy, tqz,
+                       c_ID, c_ID[N], f_ID, f_ID[N], v_name
+</pre>
+<pre class="literal-block">
+id = atom ID
       mol = molecule ID
       proc = ID of processor that owns atom
       procp1 = ID+1 of processor that owns atom
       type = atom type
-      element = name of atom element, as defined by <A HREF = "dump_modify.html">dump_modify</A> command
+      element = name of atom element, as defined by <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> command
       mass = atom mass
       x,y,z = unscaled atom coordinates
       xs,ys,zs = scaled atom coordinates
@@ -94,13 +217,12 @@
       f_ID[N] = Nth column of per-atom array calculated by a fix with ID
       v_name = per-atom vector calculated by an atom-style variable with name
       d_name = per-atom floating point vector with name, managed by fix property/atom
-      i_name = per-atom integer vector with name, managed by fix property/atom 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>dump myDump all atom 100 dump.atom
+      i_name = per-atom integer vector with name, managed by fix property/atom
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dump myDump all atom 100 dump.atom
 dump myDump all atom/mpiio 100 dump.atom.mpiio
 dump 2 subgroup atom 50 dump.run.bin
 dump 2 subgroup atom 50 dump.run.mpiio.bin
@@ -108,493 +230,428 @@ dump 4a all custom 100 dump.myforce.* id type x y vx fx
 dump 4b flow custom 100 dump.%.myforce id type c_myF[3] v_ke
 dump 2 inner cfg 10 dump.snap.*.cfg mass type xs ys zs vx vy vz
 dump snap all cfg 100 dump.config.*.cfg mass type xs ys zs id type c_Stress[2]
-dump 1 all xtc 1000 file.xtc 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Dump a snapshot of atom quantities to one or more files every N
-timesteps in one of several styles.  The <I>image</I> and <I>movie</I> styles are
-the exception: the <I>image</I> style renders a JPG, PNG, or PPM image file
-of the atom configuration every N timesteps while the <I>movie</I> style
+dump 1 all xtc 1000 file.xtc
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Dump a snapshot of atom quantities to one or more files every N
+timesteps in one of several styles.  The <em>image</em> and <em>movie</em> styles are
+the exception: the <em>image</em> style renders a JPG, PNG, or PPM image file
+of the atom configuration every N timesteps while the <em>movie</em> style
 combines and compresses them into a movie file; both are discussed in
-detail on the <A HREF = "dump_image.html">dump image</A> doc page.  The timesteps on
+detail on the <a class="reference internal" href="dump_image.html"><em>dump image</em></a> doc page.  The timesteps on
 which dump output is written can also be controlled by a variable.
-See the <A HREF = "dump_modify.html">dump_modify every</A> command.
-</P>
-<P>Only information for atoms in the specified group is dumped.  The
-<A HREF = "dump_modify.html">dump_modify thresh and region</A> commands can also
+See the <a class="reference internal" href="dump_modify.html"><em>dump_modify every</em></a> command.</p>
+<p>Only information for atoms in the specified group is dumped.  The
+<a class="reference internal" href="dump_modify.html"><em>dump_modify thresh and region</em></a> commands can also
 alter what atoms are included.  Not all styles support all these
-options; see details below.
-</P>
-<P>As described below, the filename determines the kind of output (text
+options; see details below.</p>
+<p>As described below, the filename determines the kind of output (text
 or binary or gzipped, one big file or one per timestep, one big file
-or multiple smaller files).
-</P>
-<P>IMPORTANT NOTE: Because periodic boundary conditions are enforced only
+or multiple smaller files).</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Because periodic boundary conditions are enforced only
 on timesteps when neighbor lists are rebuilt, the coordinates of an
 atom written to a dump file may be slightly outside the simulation
-box.
-</P>
-<P>IMPORTANT NOTE: Unless the <A HREF = "dump_modify.html">dump_modify sort</A> option
+box.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Unless the <a class="reference internal" href="dump_modify.html"><em>dump_modify sort</em></a> option
 is invoked, the lines of atom information written to dump files
 (typically one line per atom) will be in an indeterminate order for
 each snapshot.  This is even true when running on a single processor,
-if the <A HREF = "atom_modify.html">atom_modify sort</A> option is on, which it is
+if the <a class="reference internal" href="atom_modify.html"><em>atom_modify sort</em></a> option is on, which it is
 by default.  In this case atoms are re-ordered periodically during a
 simulation, due to spatial sorting.  It is also true when running in
 parallel, because data for a single snapshot is collected from
-multiple processors, each of which owns a subset of the atoms.
-</P>
-<P>For the <I>atom</I>, <I>custom</I>, <I>cfg</I>, and <I>local</I> styles, sorting is off by
-default.  For the <I>dcd</I>, <I>xtc</I>, <I>xyz</I>, and <I>molfile</I> styles, sorting by
-atom ID is on by default. See the <A HREF = "dump_modify.html">dump_modify</A> doc
-page for details.
-</P>
-<P>As explained below, the <I>atom/mpiio</I>, <I>cfg/mpiio</I>, <I>custom/mpiio</I>, and
-<I>xyz/mpiio</I> styles are identical in command syntax and in the format
+multiple processors, each of which owns a subset of the atoms.</p>
+</div>
+<p>For the <em>atom</em>, <em>custom</em>, <em>cfg</em>, and <em>local</em> styles, sorting is off by
+default.  For the <em>dcd</em>, <em>xtc</em>, <em>xyz</em>, and <em>molfile</em> styles, sorting by
+atom ID is on by default. See the <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> doc
+page for details.</p>
+<p>As explained below, the <em>atom/mpiio</em>, <em>cfg/mpiio</em>, <em>custom/mpiio</em>, and
+<em>xyz/mpiio</em> styles are identical in command syntax and in the format
 of the dump files they create, to the corresponding styles without
-"mpiio", except the single dump file they produce is written in
+&#8220;mpiio&#8221;, except the single dump file they produce is written in
 parallel via the MPI-IO library.  For the remainder of this doc page,
-you should thus consider the <I>atom</I> and <I>atom/mpiio</I> styles (etc) to
+you should thus consider the <em>atom</em> and <em>atom/mpiio</em> styles (etc) to
 be inter-changeable.  The one exception is how the filename is
-specified for the MPI-IO styles, as explained below.
-</P>
-<HR>
-
-<P>The <I>style</I> keyword determines what atom quantities are written to the
+specified for the MPI-IO styles, as explained below.</p>
+<hr class="docutils" />
+<p>The <em>style</em> keyword determines what atom quantities are written to the
 file and in what format.  Settings made via the
-<A HREF = "dump_modify.html">dump_modify</A> command can also alter the format of
-individual values and the file itself.
-</P>
-<P>The <I>atom</I>, <I>local</I>, and <I>custom</I> styles create files in a simple text
+<a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> command can also alter the format of
+individual values and the file itself.</p>
+<p>The <em>atom</em>, <em>local</em>, and <em>custom</em> styles create files in a simple text
 format that is self-explanatory when viewing a dump file.  Many of the
-LAMMPS <A HREF = "Section_tools.html">post-processing tools</A>, including
-<A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</A>, work with this
-format, as does the <A HREF = "rerun.html">rerun</A> command.
-</P>
-<P>For post-processing purposes the <I>atom</I>, <I>local</I>, and <I>custom</I> text
-files are self-describing in the following sense.
-</P>
-<P>The dimensions of the simulation box are included in each snapshot.
-For an orthogonal simulation box this information is is formatted as:
-</P>
-<PRE>ITEM: BOX BOUNDS xx yy zz
+LAMMPS <a class="reference internal" href="Section_tools.html"><em>post-processing tools</em></a>, including
+<a class="reference external" href="http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</a>, work with this
+format, as does the <a class="reference internal" href="rerun.html"><em>rerun</em></a> command.</p>
+<p>For post-processing purposes the <em>atom</em>, <em>local</em>, and <em>custom</em> text
+files are self-describing in the following sense.</p>
+<p>The dimensions of the simulation box are included in each snapshot.
+For an orthogonal simulation box this information is is formatted as:</p>
+<div class="highlight-python"><div class="highlight"><pre>ITEM: BOX BOUNDS xx yy zz
 xlo xhi
 ylo yhi
-zlo zhi 
-</PRE>
-<P>where xlo,xhi are the maximum extents of the simulation box in the
-x-dimension, and similarly for y and z.  The "xx yy zz" represent 6
+zlo zhi
+</pre></div>
+</div>
+<p>where xlo,xhi are the maximum extents of the simulation box in the
+x-dimension, and similarly for y and z.  The &#8220;xx yy zz&#8221; represent 6
 characters that encode the style of boundary for each of the 6
 simulation box boundaries (xlo,xhi and ylo,yhi and zlo,zhi).  Each of
 the 6 characters is either p = periodic, f = fixed, s = shrink wrap,
 or m = shrink wrapped with a minimum value.  See the
-<A HREF = "boundary.html">boundary</A> command for details.
-</P>
-<P>For triclinic simulation boxes (non-orthogonal), an orthogonal
+<a class="reference internal" href="boundary.html"><em>boundary</em></a> command for details.</p>
+<p>For triclinic simulation boxes (non-orthogonal), an orthogonal
 bounding box which encloses the triclinic simulation box is output,
 along with the 3 tilt factors (xy, xz, yz) of the triclinic box,
-formatted as follows:
-</P>
-<PRE>ITEM: BOX BOUNDS xy xz yz xx yy zz 
+formatted as follows:</p>
+<div class="highlight-python"><div class="highlight"><pre>ITEM: BOX BOUNDS xy xz yz xx yy zz
 xlo_bound xhi_bound xy
 ylo_bound yhi_bound xz
-zlo_bound zhi_bound yz 
-</PRE>
-<P>The presence of the text "xy xz yz" in the ITEM line indicates that
+zlo_bound zhi_bound yz
+</pre></div>
+</div>
+<p>The presence of the text &#8220;xy xz yz&#8221; in the ITEM line indicates that
 the 3 tilt factors will be included on each of the 3 following lines.
 This bounding box is convenient for many visualization programs.  The
-meaning of the 6 character flags for "xx yy zz" is the same as above.
-</P>
-<P>Note that the first two numbers on each line are now xlo_bound instead
-of xlo, etc, since they repesent a bounding box.  See <A HREF = "Section_howto.html#howto_12">this
-section</A> of the doc pages for a geometric
+meaning of the 6 character flags for &#8220;xx yy zz&#8221; is the same as above.</p>
+<p>Note that the first two numbers on each line are now xlo_bound instead
+of xlo, etc, since they repesent a bounding box.  See <a class="reference internal" href="Section_howto.html#howto-12"><span>this section</span></a> of the doc pages for a geometric
 description of triclinic boxes, as defined by LAMMPS, simple formulas
 for how the 6 bounding box extents (xlo_bound,xhi_bound,etc) are
 calculated from the triclinic parameters, and how to transform those
-parameters to and from other commonly used triclinic representations.
-</P>
-<P>The "ITEM: ATOMS" line in each snapshot lists column descriptors for
+parameters to and from other commonly used triclinic representations.</p>
+<p>The &#8220;ITEM: ATOMS&#8221; line in each snapshot lists column descriptors for
 the per-atom lines that follow.  For example, the descriptors would be
-"id type xs ys zs" for the default <I>atom</I> style, and would be the atom
-attributes you specify in the dump command for the <I>custom</I> style.
-</P>
-<P>For style <I>atom</I>, atom coordinates are written to the file, along with
+&#8220;id type xs ys zs&#8221; for the default <em>atom</em> style, and would be the atom
+attributes you specify in the dump command for the <em>custom</em> style.</p>
+<p>For style <em>atom</em>, atom coordinates are written to the file, along with
 the atom ID and atom type.  By default, atom coords are written in a
 scaled format (from 0 to 1).  I.e. an x value of 0.25 means the atom
 is at a location 1/4 of the distance from xlo to xhi of the box
 boundaries.  The format can be changed to unscaled coords via the
-<A HREF = "dump_modify.html">dump_modify</A> settings.  Image flags can also be
-added for each atom via dump_modify.
-</P>
-<P>Style <I>custom</I> allows you to specify a list of atom attributes to be
+<a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> settings.  Image flags can also be
+added for each atom via dump_modify.</p>
+<p>Style <em>custom</em> allows you to specify a list of atom attributes to be
 written to the dump file for each atom.  Possible attributes are
 listed above and will appear in the order specified.  You cannot
 specify a quantity that is not defined for a particular simulation -
-such as <I>q</I> for atom style <I>bond</I>, since that atom style doesn't
+such as <em>q</em> for atom style <em>bond</em>, since that atom style doesn&#8217;t
 assign charges.  Dumps occur at the very end of a timestep, so atom
 attributes will include effects due to fixes that are applied during
 the timestep.  An explanation of the possible dump custom attributes
-is given below.
-</P>
-<P>For style <I>local</I>, local output generated by <A HREF = "compute.html">computes</A>
-and <A HREF = "fix.html">fixes</A> is used to generate lines of output that is
+is given below.</p>
+<p>For style <em>local</em>, local output generated by <a class="reference internal" href="compute.html"><em>computes</em></a>
+and <a class="reference internal" href="fix.html"><em>fixes</em></a> is used to generate lines of output that is
 written to the dump file.  This local data is typically calculated by
 each processor based on the atoms it owns, but there may be zero or
 more entities per atom, e.g. a list of bond distances.  An explanation
 of the possible dump local attributes is given below.  Note that by
-using input from the <A HREF = "compute_property_local.html">compute
-property/local</A> command with dump local,
+using input from the <a class="reference internal" href="compute_property_local.html"><em>compute property/local</em></a> command with dump local,
 it is possible to generate information on bonds, angles, etc that can
 be cut and pasted directly into a data file read by the
-<A HREF = "read_data.html">read_data</A> command.
-</P>
-<P>Style <I>cfg</I> has the same command syntax as style <I>custom</I> and writes
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command.</p>
+<p>Style <em>cfg</em> has the same command syntax as style <em>custom</em> and writes
 extended CFG format files, as used by the
-<A HREF = "http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</A> visualization
+<a class="reference external" href="http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</a> visualization
 package.  Since the extended CFG format uses a single snapshot of the
-system per file, a wildcard "*" must be included in the filename, as
-discussed below.  The list of atom attributes for style <I>cfg</I> must
-begin with either "mass type xs ys zs" or "mass type xsu ysu zsu"
+system per file, a wildcard &#8220;*&#8221; must be included in the filename, as
+discussed below.  The list of atom attributes for style <em>cfg</em> must
+begin with either &#8220;mass type xs ys zs&#8221; or &#8220;mass type xsu ysu zsu&#8221;
 since these quantities are needed to write the CFG files in the
-appropriate format (though the "mass" and "type" fields do not appear
+appropriate format (though the &#8220;mass&#8221; and &#8220;type&#8221; fields do not appear
 explicitly in the file).  Any remaining attributes will be stored as
-"auxiliary properties" in the CFG files.  Note that you will typically
-want to use the <A HREF = "dump_modify.html">dump_modify element</A> command with
+&#8220;auxiliary properties&#8221; in the CFG files.  Note that you will typically
+want to use the <a class="reference internal" href="dump_modify.html"><em>dump_modify element</em></a> command with
 CFG-formatted files, to associate element names with atom types, so
 that AtomEye can render atoms appropriately. When unwrapped
-coordinates <I>xsu</I>, <I>ysu</I>, and <I>zsu</I> are requested, the nominal AtomEye
+coordinates <em>xsu</em>, <em>ysu</em>, and <em>zsu</em> are requested, the nominal AtomEye
 periodic cell dimensions are expanded by a large factor UNWRAPEXPAND =
 10.0, which ensures atoms that are displayed correctly for up to
 UNWRAPEXPAND/2 periodic boundary crossings in any direction.  Beyond
 this, AtomEye will rewrap the unwrapped coordinates.  The expansion
 causes the atoms to be drawn farther away from the viewer, but it is
 easy to zoom the atoms closer, and the interatomic distances are
-unaffected.
-</P>
-<P>The <I>dcd</I> style writes DCD files, a standard atomic trajectory format
+unaffected.</p>
+<p>The <em>dcd</em> style writes DCD files, a standard atomic trajectory format
 used by the CHARMM, NAMD, and XPlor molecular dynamics packages.  DCD
 files are binary and thus may not be portable to different machines.
-The number of atoms per snapshot cannot change with the <I>dcd</I> style.
-The <I>unwrap</I> option of the <A HREF = "dump_modify.html">dump_modify</A> command
-allows DCD coordinates to be written "unwrapped" by the image flags
+The number of atoms per snapshot cannot change with the <em>dcd</em> style.
+The <em>unwrap</em> option of the <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> command
+allows DCD coordinates to be written &#8220;unwrapped&#8221; by the image flags
 for each atom.  Unwrapped means that if the atom has passed through
 a periodic boundary one or more times, the value is printed for what
 the coordinate would be if it had not been wrapped back into the
 periodic box.  Note that these coordinates may thus be far outside
-the box size stored with the snapshot.
-</P>
-<P>The <I>xtc</I> style writes XTC files, a compressed trajectory format used
+the box size stored with the snapshot.</p>
+<p>The <em>xtc</em> style writes XTC files, a compressed trajectory format used
 by the GROMACS molecular dynamics package, and described
-<A HREF = "http://manual.gromacs.org/current/online/xtc.html">here</A>.
+<a class="reference external" href="http://manual.gromacs.org/current/online/xtc.html">here</a>.
 The precision used in XTC files can be adjusted via the
-<A HREF = "dump_modify.html">dump_modify</A> command.  The default value of 1000
+<a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> command.  The default value of 1000
 means that coordinates are stored to 1/1000 nanometer accuracy.  XTC
-files are portable binary files written in the NFS XDR data format, 
-so that any machine which supports XDR should be able to read them. 
-The number of atoms per snapshot cannot change with the <I>xtc</I> style.
-The <I>unwrap</I> option of the <A HREF = "dump_modify.html">dump_modify</A> command allows
-XTC coordinates to be written "unwrapped" by the image flags for each
+files are portable binary files written in the NFS XDR data format,
+so that any machine which supports XDR should be able to read them.
+The number of atoms per snapshot cannot change with the <em>xtc</em> style.
+The <em>unwrap</em> option of the <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> command allows
+XTC coordinates to be written &#8220;unwrapped&#8221; by the image flags for each
 atom.  Unwrapped means that if the atom has passed thru a periodic
 boundary one or more times, the value is printed for what the
 coordinate would be if it had not been wrapped back into the periodic
 box.  Note that these coordinates may thus be far outside the box size
-stored with the snapshot.
-</P>
-<P>The <I>xyz</I> style writes XYZ files, which is a simple text-based
+stored with the snapshot.</p>
+<p>The <em>xyz</em> style writes XYZ files, which is a simple text-based
 coordinate format that many codes can read. Specifically it has
 a line with the number of atoms, then a comment line that is
 usually ignored followed by one line per atom with the atom type
 and the x-, y-, and z-coordinate of that atom. You can use the
-<A HREF = "dump_modify.html">dump_modify element</A> option to change the output
+<a class="reference internal" href="dump_modify.html"><em>dump_modify element</em></a> option to change the output
 from using the (numerical) atom type to an element name (or some
 other label). This will help many visualization programs to guess
-bonds and colors.
-</P>
-<P>Note that <I>atom</I>, <I>custom</I>, <I>dcd</I>, <I>xtc</I>, and <I>xyz</I> style dump files
-can be read directly by <A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD</A>, a
-popular molecular viewing program.  See <A HREF = "Section_tools.html#vmd">Section
-tools</A> of the manual and the
+bonds and colors.</p>
+<p>Note that <em>atom</em>, <em>custom</em>, <em>dcd</em>, <em>xtc</em>, and <em>xyz</em> style dump files
+can be read directly by <a class="reference external" href="http://www.ks.uiuc.edu/Research/vmd">VMD</a>, a
+popular molecular viewing program.  See <a class="reference internal" href="Section_tools.html#vmd"><span>Section tools</span></a> of the manual and the
 tools/lmp2vmd/README.txt file for more information about support in
-VMD for reading and visualizing LAMMPS dump files.
-</P>
-<HR>
-
-<P>Dumps are performed on timesteps that are a multiple of N (including
+VMD for reading and visualizing LAMMPS dump files.</p>
+<hr class="docutils" />
+<p>Dumps are performed on timesteps that are a multiple of N (including
 timestep 0) and on the last timestep of a minimization if the
 minimization converges.  Note that this means a dump will not be
 performed on the initial timestep after the dump command is invoked,
 if the current timestep is not a multiple of N.  This behavior can be
-changed via the <A HREF = "dump_modify.html">dump_modify first</A> command, which
+changed via the <a class="reference internal" href="dump_modify.html"><em>dump_modify first</em></a> command, which
 can also be useful if the dump command is invoked after a minimization
 ended on an arbitrary timestep.  N can be changed between runs by
-using the <A HREF = "dump_modify.html">dump_modify every</A> command (not allowed
-for <I>dcd</I> style).  The <A HREF = "dump_modify.html">dump_modify every</A> command
+using the <a class="reference internal" href="dump_modify.html"><em>dump_modify every</em></a> command (not allowed
+for <em>dcd</em> style).  The <a class="reference internal" href="dump_modify.html"><em>dump_modify every</em></a> command
 also allows a variable to be used to determine the sequence of
 timesteps on which dump files are written.  In this mode a dump on the
 first timestep of a run will also not be written unless the
-<A HREF = "dump_modify.html">dump_modify first</A> command is used.
-</P>
-<P>The specified filename determines how the dump file(s) is written.
+<a class="reference internal" href="dump_modify.html"><em>dump_modify first</em></a> command is used.</p>
+<p>The specified filename determines how the dump file(s) is written.
 The default is to write one large text file, which is opened when the
-dump command is invoked and closed when an <A HREF = "undump.html">undump</A>
-command is used or when LAMMPS exits.  For the <I>dcd</I> and <I>xtc</I> styles,
-this is a single large binary file.
-</P>
-<P>Dump filenames can contain two wildcard characters.  If a "*"
+dump command is invoked and closed when an <a class="reference internal" href="undump.html"><em>undump</em></a>
+command is used or when LAMMPS exits.  For the <em>dcd</em> and <em>xtc</em> styles,
+this is a single large binary file.</p>
+<p>Dump filenames can contain two wildcard characters.  If a &#8220;*&#8221;
 character appears in the filename, then one file per snapshot is
-written and the "*" character is replaced with the timestep value.
+written and the &#8220;*&#8221; character is replaced with the timestep value.
 For example, tmp.dump.* becomes tmp.dump.0, tmp.dump.10000,
-tmp.dump.20000, etc.  This option is not available for the <I>dcd</I> and
-<I>xtc</I> styles.  Note that the <A HREF = "dump_modify.html">dump_modify pad</A>
+tmp.dump.20000, etc.  This option is not available for the <em>dcd</em> and
+<em>xtc</em> styles.  Note that the <a class="reference internal" href="dump_modify.html"><em>dump_modify pad</em></a>
 command can be used to insure all timestep numbers are the same length
 (e.g. 00010), which can make it easier to read a series of dump files
-in order with some post-processing tools.
-</P>
-<P>If a "%" character appears in the filename, then each of P processors
-writes a portion of the dump file, and the "%" character is replaced
+in order with some post-processing tools.</p>
+<p>If a &#8220;%&#8221; character appears in the filename, then each of P processors
+writes a portion of the dump file, and the &#8220;%&#8221; character is replaced
 with the processor ID from 0 to P-1.  For example, tmp.dump.% becomes
 tmp.dump.0, tmp.dump.1, ... tmp.dump.P-1, etc.  This creates smaller
 files and can be a fast mode of output on parallel machines that
 support parallel I/O for output. This option is not available for the
-<I>dcd</I>, <I>xtc</I>, and <I>xyz</I> styles.
-</P>
-<P>By default, P = the number of processors meaning one file per
-processor, but P can be set to a smaller value via the <I>nfile</I> or
-<I>fileper</I> keywords of the <A HREF = "dump_modify.html">dump_modify</A> command.
+<em>dcd</em>, <em>xtc</em>, and <em>xyz</em> styles.</p>
+<p>By default, P = the number of processors meaning one file per
+processor, but P can be set to a smaller value via the <em>nfile</em> or
+<em>fileper</em> keywords of the <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> command.
 These options can be the most efficient way of writing out dump files
-when running on large numbers of processors.
-</P>
-<P>Note that using the "*" and "%" characters together can produce a
-large number of small dump files!
-</P>
-<P>For the <I>atom/mpiio</I>, <I>cfg/mpiio</I>, <I>custom/mpiio</I>, and <I>xyz/mpiio</I>
+when running on large numbers of processors.</p>
+<p>Note that using the &#8220;*&#8221; and &#8220;%&#8221; characters together can produce a
+large number of small dump files!</p>
+<p>For the <em>atom/mpiio</em>, <em>cfg/mpiio</em>, <em>custom/mpiio</em>, and <em>xyz/mpiio</em>
 styles, a single dump file is written in parallel via the MPI-IO
 library, which is part of the MPI standard for versions 2.0 and above.
 Using MPI-IO requires two steps.  First, build LAMMPS with its MPIIO
-package installed, e.g.
-</P>
-<PRE>make yes-mpiio    # installs the MPIIO package
-make g++          # build LAMMPS for your platform 
-</PRE>
-<P>Second, use a dump filename which contains ".mpiio".  Note that it
-does not have to end in ".mpiio", just contain those characters.
+package installed, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>make yes-mpiio    # installs the MPIIO package
+make g++          # build LAMMPS for your platform
+</pre></div>
+</div>
+<p>Second, use a dump filename which contains &#8221;.mpiio&#8221;.  Note that it
+does not have to end in &#8221;.mpiio&#8221;, just contain those characters.
 Unlike MPI-IO restart files, which must be both written and read using
 MPI-IO, the dump files produced by these MPI-IO styles are identical
 in format to the files produced by their non-MPI-IO style
 counterparts.  This means you can write a dump file using MPI-IO and
-use the <A HREF = "read_dump.html">read_dump</A> command or perform other
+use the <a class="reference internal" href="read_dump.html"><em>read_dump</em></a> command or perform other
 post-processing, just as if the dump file was not written using
-MPI-IO.
-</P>
-<P>Note that MPI-IO dump files are one large file which all processors
-write to.  You thus cannot use the "%" wildcard character described
+MPI-IO.</p>
+<p>Note that MPI-IO dump files are one large file which all processors
+write to.  You thus cannot use the &#8220;%&#8221; wildcard character described
 above in the filename since that specifies generation of multiple
-files.  You can use the ".bin" suffix described below in an MPI-IO
+files.  You can use the &#8221;.bin&#8221; suffix described below in an MPI-IO
 dump file; again this file will be written in parallel and have the
-same binary format as if it were written without MPI-IO.
-</P>
-<P>If the filename ends with ".bin", the dump file (or files, if "*" or
-"%" is also used) is written in binary format.  A binary dump file
+same binary format as if it were written without MPI-IO.</p>
+<p>If the filename ends with &#8221;.bin&#8221;, the dump file (or files, if &#8220;*&#8221; or
+&#8220;%&#8221; is also used) is written in binary format.  A binary dump file
 will be about the same size as a text version, but will typically
 write out much faster.  Of course, when post-processing, you will need
-to convert it back to text format (see the <A HREF = "Section_tools.html#binary">binary2txt
-tool</A>) or write your own code to read the
+to convert it back to text format (see the <a class="reference internal" href="Section_tools.html#binary"><span>binary2txt tool</span></a>) or write your own code to read the
 binary file.  The format of the binary file can be understood by
 looking at the tools/binary2txt.cpp file.  This option is only
-available for the <I>atom</I> and <I>custom</I> styles.
-</P>
-<P>If the filename ends with ".gz", the dump file (or files, if "*" or "%"
+available for the <em>atom</em> and <em>custom</em> styles.</p>
+<p>If the filename ends with &#8221;.gz&#8221;, the dump file (or files, if &#8220;*&#8221; or &#8220;%&#8221;
 is also used) is written in gzipped format.  A gzipped dump file will
 be about 3x smaller than the text version, but will also take longer
-to write.  This option is not available for the <I>dcd</I> and <I>xtc</I>
-styles.
-</P>
-<HR>
-
-<P>This section explains the local attributes that can be specified as
-part of the <I>local</I> style.
-</P>
-<P>The <I>index</I> attribute can be used to generate an index number from 1
+to write.  This option is not available for the <em>dcd</em> and <em>xtc</em>
+styles.</p>
+<hr class="docutils" />
+<p>This section explains the local attributes that can be specified as
+part of the <em>local</em> style.</p>
+<p>The <em>index</em> attribute can be used to generate an index number from 1
 to N for each line written into the dump file, where N is the total
 number of local datums from all processors, or lines of output that
 will appear in the snapshot.  Note that because data from different
 processors depend on what atoms they currently own, and atoms migrate
 between processor, there is no guarantee that the same index will be
 used for the same info (e.g. a particular bond) in successive
-snapshots.
-</P>
-<P>The <I>c_ID</I> and <I>c_ID[N]</I> attributes allow local vectors or arrays
-calculated by a <A HREF = "compute.html">compute</A> to be output.  The ID in the
+snapshots.</p>
+<p>The <em>c_ID</em> and <em>c_ID[N]</em> attributes allow local vectors or arrays
+calculated by a <a class="reference internal" href="compute.html"><em>compute</em></a> to be output.  The ID in the
 attribute should be replaced by the actual ID of the compute that has
 been defined previously in the input script.  See the
-<A HREF = "compute.html">compute</A> command for details.  There are computes for
+<a class="reference internal" href="compute.html"><em>compute</em></a> command for details.  There are computes for
 calculating local information such as indices, types, and energies for
-bonds and angles.
-</P>
-<P>Note that computes which calculate global or per-atom quantities, as
+bonds and angles.</p>
+<p>Note that computes which calculate global or per-atom quantities, as
 opposed to local quantities, cannot be output in a dump local command.
-Instead, global quantities can be output by the <A HREF = "thermo_style.html">thermo_style
-custom</A> command, and per-atom quantities can be
-output by the dump custom command.
-</P>
-<P>If <I>c_ID</I> is used as a attribute, then the local vector calculated by
-the compute is printed.  If <I>c_ID[N]</I> is used, then N must be in the
+Instead, global quantities can be output by the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command, and per-atom quantities can be
+output by the dump custom command.</p>
+<p>If <em>c_ID</em> is used as a attribute, then the local vector calculated by
+the compute is printed.  If <em>c_ID[N]</em> is used, then N must be in the
 range from 1-M, which will print the Nth column of the M-length local
-array calculated by the compute.
-</P>
-<P>The <I>f_ID</I> and <I>f_ID[N]</I> attributes allow local vectors or arrays
-calculated by a <A HREF = "fix.html">fix</A> to be output.  The ID in the attribute
+array calculated by the compute.</p>
+<p>The <em>f_ID</em> and <em>f_ID[N]</em> attributes allow local vectors or arrays
+calculated by a <a class="reference internal" href="fix.html"><em>fix</em></a> to be output.  The ID in the attribute
 should be replaced by the actual ID of the fix that has been defined
-previously in the input script.
-</P>
-<P>If <I>f_ID</I> is used as a attribute, then the local vector calculated by
-the fix is printed.  If <I>f_ID[N]</I> is used, then N must be in the
+previously in the input script.</p>
+<p>If <em>f_ID</em> is used as a attribute, then the local vector calculated by
+the fix is printed.  If <em>f_ID[N]</em> is used, then N must be in the
 range from 1-M, which will print the Nth column of the M-length local
-array calculated by the fix.
-</P>
-<P>Here is an example of how to dump bond info for a system,
-including the distance and energy of each bond:
-</P>
-<PRE>compute 1 all property/local batom1 batom2 btype 
+array calculated by the fix.</p>
+<p>Here is an example of how to dump bond info for a system,
+including the distance and energy of each bond:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all property/local batom1 batom2 btype
 compute 2 all bond/local dist eng
-dump 1 all local 1000 tmp.dump index c_1[1] c_1[2] c_1[3] c_2[1] c_2[2] 
-</PRE>
-<HR>
-
-<P>This section explains the atom attributes that can be specified as
-part of the <I>custom</I> and <I>cfg</I> styles.
-</P>
-<P>The <I>id</I>, <I>mol</I>, <I>proc</I>, <I>procp1</I>, <I>type</I>, <I>element</I>, <I>mass</I>, <I>vx</I>,
-<I>vy</I>, <I>vz</I>, <I>fx</I>, <I>fy</I>, <I>fz</I>, <I>q</I> attributes are self-explanatory.
-</P>
-<P><I>Id</I> is the atom ID.  <I>Mol</I> is the molecule ID, included in the data
-file for molecular systems.  <I>Proc</I> is the ID of the processor (0 to
-Nprocs-1) that currently owns the atom.  <I>Procp1</I> is the proc ID+1,
-which can be convenient in place of a <I>type</I> attribute (1 to Ntypes)
-for coloring atoms in a visualization program.  <I>Type</I> is the atom
-type (1 to Ntypes).  <I>Element</I> is typically the chemical name of an
-element, which you must assign to each type via the <A HREF = "dump_modify.html">dump_modify
-element</A> command.  More generally, it can be any
-string you wish to associated with an atom type.  <I>Mass</I> is the atom
-mass.  <I>Vx</I>, <I>vy</I>, <I>vz</I>, <I>fx</I>, <I>fy</I>, <I>fz</I>, and <I>q</I> are components of
-atom velocity and force and atomic charge.
-</P>
-<P>There are several options for outputting atom coordinates.  The <I>x</I>,
-<I>y</I>, <I>z</I> attributes write atom coordinates "unscaled", in the
-appropriate distance <A HREF = "units.html">units</A> (Angstroms, sigma, etc).  Use
-<I>xs</I>, <I>ys</I>, <I>zs</I> if you want the coordinates "scaled" to the box size,
+dump 1 all local 1000 tmp.dump index c_1[1] c_1[2] c_1[3] c_2[1] c_2[2]
+</pre></div>
+</div>
+<hr class="docutils" />
+<p>This section explains the atom attributes that can be specified as
+part of the <em>custom</em> and <em>cfg</em> styles.</p>
+<p>The <em>id</em>, <em>mol</em>, <em>proc</em>, <em>procp1</em>, <em>type</em>, <em>element</em>, <em>mass</em>, <em>vx</em>,
+<em>vy</em>, <em>vz</em>, <em>fx</em>, <em>fy</em>, <em>fz</em>, <em>q</em> attributes are self-explanatory.</p>
+<p><em>Id</em> is the atom ID.  <em>Mol</em> is the molecule ID, included in the data
+file for molecular systems.  <em>Proc</em> is the ID of the processor (0 to
+Nprocs-1) that currently owns the atom.  <em>Procp1</em> is the proc ID+1,
+which can be convenient in place of a <em>type</em> attribute (1 to Ntypes)
+for coloring atoms in a visualization program.  <em>Type</em> is the atom
+type (1 to Ntypes).  <em>Element</em> is typically the chemical name of an
+element, which you must assign to each type via the <a class="reference internal" href="dump_modify.html"><em>dump_modify element</em></a> command.  More generally, it can be any
+string you wish to associated with an atom type.  <em>Mass</em> is the atom
+mass.  <em>Vx</em>, <em>vy</em>, <em>vz</em>, <em>fx</em>, <em>fy</em>, <em>fz</em>, and <em>q</em> are components of
+atom velocity and force and atomic charge.</p>
+<p>There are several options for outputting atom coordinates.  The <em>x</em>,
+<em>y</em>, <em>z</em> attributes write atom coordinates &#8220;unscaled&#8221;, in the
+appropriate distance <a class="reference internal" href="units.html"><em>units</em></a> (Angstroms, sigma, etc).  Use
+<em>xs</em>, <em>ys</em>, <em>zs</em> if you want the coordinates &#8220;scaled&#8221; to the box size,
 so that each value is 0.0 to 1.0.  If the simulation box is triclinic
 (tilted), then all atom coords will still be between 0.0 and 1.0.  Use
-<I>xu</I>, <I>yu</I>, <I>zu</I> if you want the coordinates "unwrapped" by the image
+<em>xu</em>, <em>yu</em>, <em>zu</em> if you want the coordinates &#8220;unwrapped&#8221; by the image
 flags for each atom.  Unwrapped means that if the atom has passed thru
 a periodic boundary one or more times, the value is printed for what
 the coordinate would be if it had not been wrapped back into the
-periodic box.  Note that using <I>xu</I>, <I>yu</I>, <I>zu</I> means that the
+periodic box.  Note that using <em>xu</em>, <em>yu</em>, <em>zu</em> means that the
 coordinate values may be far outside the box bounds printed with the
-snapshot.  Using <I>xsu</I>, <I>ysu</I>, <I>zsu</I> is similar to using <I>xu</I>, <I>yu</I>, <I>zu</I>,
+snapshot.  Using <em>xsu</em>, <em>ysu</em>, <em>zsu</em> is similar to using <em>xu</em>, <em>yu</em>, <em>zu</em>,
 except that the unwrapped coordinates are scaled by the box size. Atoms
 that have passed through a periodic boundary will have the corresponding
-cooordinate increased or decreased by 1.0.
-</P>
-<P>The image flags can be printed directly using the <I>ix</I>, <I>iy</I>, <I>iz</I>
+cooordinate increased or decreased by 1.0.</p>
+<p>The image flags can be printed directly using the <em>ix</em>, <em>iy</em>, <em>iz</em>
 attributes.  For periodic dimensions, they specify which image of the
 simulation box the atom is considered to be in.  An image of 0 means
 it is inside the box as defined.  A value of 2 means add 2 box lengths
 to get the true value.  A value of -1 means subtract 1 box length to
 get the true value.  LAMMPS updates these flags as atoms cross
-periodic boundaries during the simulation.
-</P>
-<P>The <I>mux</I>, <I>muy</I>, <I>muz</I> attributes are specific to dipolar systems
-defined with an atom style of <I>dipole</I>.  They give the orientation of
-the atom's point dipole moment.  The <I>mu</I> attribute gives the
-magnitude of the atom's dipole moment.
-</P>
-<P>The <I>radius</I> and <I>diameter</I> attributes are specific to spherical
+periodic boundaries during the simulation.</p>
+<p>The <em>mux</em>, <em>muy</em>, <em>muz</em> attributes are specific to dipolar systems
+defined with an atom style of <em>dipole</em>.  They give the orientation of
+the atom&#8217;s point dipole moment.  The <em>mu</em> attribute gives the
+magnitude of the atom&#8217;s dipole moment.</p>
+<p>The <em>radius</em> and <em>diameter</em> attributes are specific to spherical
 particles that have a finite size, such as those defined with an atom
-style of <I>sphere</I>.
-</P>
-<P>The <I>omegax</I>, <I>omegay</I>, and <I>omegaz</I> attributes are specific to
+style of <em>sphere</em>.</p>
+<p>The <em>omegax</em>, <em>omegay</em>, and <em>omegaz</em> attributes are specific to
 finite-size spherical particles that have an angular velocity.  Only
-certain atom styles, such as <I>sphere</I> define this quantity.
-</P>
-<P>The <I>angmomx</I>, <I>angmomy</I>, and <I>angmomz</I> attributes are specific to
+certain atom styles, such as <em>sphere</em> define this quantity.</p>
+<p>The <em>angmomx</em>, <em>angmomy</em>, and <em>angmomz</em> attributes are specific to
 finite-size aspherical particles that have an angular momentum.  Only
-the <I>ellipsoid</I> atom style defines this quantity.
-</P>
-<P>The <I>tqx</I>, <I>tqy</I>, <I>tqz</I> attributes are for finite-size particles that
+the <em>ellipsoid</em> atom style defines this quantity.</p>
+<p>The <em>tqx</em>, <em>tqy</em>, <em>tqz</em> attributes are for finite-size particles that
 can sustain a rotational torque due to interactions with other
-particles.
-</P>
-<P>The <I>c_ID</I> and <I>c_ID[N]</I> attributes allow per-atom vectors or arrays
-calculated by a <A HREF = "compute.html">compute</A> to be output.  The ID in the
+particles.</p>
+<p>The <em>c_ID</em> and <em>c_ID[N]</em> attributes allow per-atom vectors or arrays
+calculated by a <a class="reference internal" href="compute.html"><em>compute</em></a> to be output.  The ID in the
 attribute should be replaced by the actual ID of the compute that has
 been defined previously in the input script.  See the
-<A HREF = "compute.html">compute</A> command for details.  There are computes for
+<a class="reference internal" href="compute.html"><em>compute</em></a> command for details.  There are computes for
 calculating the per-atom energy, stress, centro-symmetry parameter,
-and coordination number of individual atoms.
-</P>
-<P>Note that computes which calculate global or local quantities, as
+and coordination number of individual atoms.</p>
+<p>Note that computes which calculate global or local quantities, as
 opposed to per-atom quantities, cannot be output in a dump custom
 command.  Instead, global quantities can be output by the
-<A HREF = "thermo_style.html">thermo_style custom</A> command, and local quantities
-can be output by the dump local command.
-</P>
-<P>If <I>c_ID</I> is used as a attribute, then the per-atom vector calculated
-by the compute is printed.  If <I>c_ID[N]</I> is used, then N must be in
+<a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command, and local quantities
+can be output by the dump local command.</p>
+<p>If <em>c_ID</em> is used as a attribute, then the per-atom vector calculated
+by the compute is printed.  If <em>c_ID[N]</em> is used, then N must be in
 the range from 1-M, which will print the Nth column of the M-length
-per-atom array calculated by the compute.
-</P>
-<P>The <I>f_ID</I> and <I>f_ID[N]</I> attributes allow vector or array per-atom
-quantities calculated by a <A HREF = "fix.html">fix</A> to be output.  The ID in the
+per-atom array calculated by the compute.</p>
+<p>The <em>f_ID</em> and <em>f_ID[N]</em> attributes allow vector or array per-atom
+quantities calculated by a <a class="reference internal" href="fix.html"><em>fix</em></a> to be output.  The ID in the
 attribute should be replaced by the actual ID of the fix that has been
-defined previously in the input script.  The <A HREF = "fix_ave_atom.html">fix
-ave/atom</A> command is one that calculates per-atom
+defined previously in the input script.  The <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a> command is one that calculates per-atom
 quantities.  Since it can time-average per-atom quantities produced by
-any <A HREF = "compute.html">compute</A>, <A HREF = "fix.html">fix</A>, or atom-style
-<A HREF = "variable.html">variable</A>, this allows those time-averaged results to
-be written to a dump file.
-</P>
-<P>If <I>f_ID</I> is used as a attribute, then the per-atom vector calculated
-by the fix is printed.  If <I>f_ID[N]</I> is used, then N must be in the
+any <a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="fix.html"><em>fix</em></a>, or atom-style
+<a class="reference internal" href="variable.html"><em>variable</em></a>, this allows those time-averaged results to
+be written to a dump file.</p>
+<p>If <em>f_ID</em> is used as a attribute, then the per-atom vector calculated
+by the fix is printed.  If <em>f_ID[N]</em> is used, then N must be in the
 range from 1-M, which will print the Nth column of the M-length
-per-atom array calculated by the fix.
-</P>
-<P>The <I>v_name</I> attribute allows per-atom vectors calculated by a
-<A HREF = "variable.html">variable</A> to be output.  The name in the attribute
+per-atom array calculated by the fix.</p>
+<p>The <em>v_name</em> attribute allows per-atom vectors calculated by a
+<a class="reference internal" href="variable.html"><em>variable</em></a> to be output.  The name in the attribute
 should be replaced by the actual name of the variable that has been
 defined previously in the input script.  Only an atom-style variable
 can be referenced, since it is the only style that generates per-atom
-values.  Variables of style <I>atom</I> can reference individual atom
+values.  Variables of style <em>atom</em> can reference individual atom
 attributes, per-atom atom attributes, thermodynamic keywords, or
 invoke other computes, fixes, or variables when they are evaluated, so
 this is a very general means of creating quantities to output to a
-dump file.
-</P>
-<P>The <I>d_name</I> and <I>i_name</I> attributes allow to output custom per atom
+dump file.</p>
+<p>The <em>d_name</em> and <em>i_name</em> attributes allow to output custom per atom
 floating point or integer properties that are managed by
-<A HREF = "fix_property_atom.html">fix property/atom</A>.
-</P>
-<P>See <A HREF = "Section_modify.html">Section_modify</A> of the manual for information
+<a class="reference internal" href="fix_property_atom.html"><em>fix property/atom</em></a>.</p>
+<p>See <a class="reference internal" href="Section_modify.html"><em>Section_modify</em></a> of the manual for information
 on how to add new compute and fix styles to LAMMPS to calculate
-per-atom quantities which could then be output into dump files.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>To write gzipped dump files, you must compile LAMMPS with the
--DLAMMPS_GZIP option - see the <A HREF = "Section_start.html#start_2">Making
-LAMMPS</A> section of the documentation.
-</P>
-<P>The <I>atom/mpiio</I>, <I>cfg/mpiio</I>, <I>custom/mpiio</I>, and <I>xyz/mpiio</I> styles
+per-atom quantities which could then be output into dump files.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>To write gzipped dump files, you must compile LAMMPS with the
+-DLAMMPS_GZIP option - see the <a class="reference internal" href="Section_start.html#start-2"><span>Making LAMMPS</span></a> section of the documentation.</p>
+<p>The <em>atom/mpiio</em>, <em>cfg/mpiio</em>, <em>custom/mpiio</em>, and <em>xyz/mpiio</em> styles
 are part of the MPIIO package.  They are only enabled if LAMMPS was
-built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>The <I>xtc</I> style is part of the XTC package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.  This is
+built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>The <em>xtc</em> style is part of the XTC package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.  This is
 because some machines may not support the low-level XDR data format
 that XTC files are written with, which will result in a compile-time
 error when a low-level include file is not found.  Putting this style
@@ -607,16 +664,80 @@ files.  This option can be invoked at build time by adding
 Makefile, e.g. src/MAKE/Makefile.foo.  This compatibility mode has
 been tested successfully on Cray XT3/XT4/XT5 and IBM BlueGene/L
 machines and should also work on IBM BG/P, and Windows XP/Vista/7
-machines.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dump_image.html">dump image</A>, <A HREF = "dump_modify.html">dump_modify</A>,
-<A HREF = "undump.html">undump</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The defaults for the <I>image</I> and <I>movie</I> styles are listed on the
-<A HREF = "dump_image.html">dump image</A> doc page.
-</P>
-</HTML>
+machines.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dump_image.html"><em>dump image</em></a>, <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a>,
+<a class="reference internal" href="undump.html"><em>undump</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The defaults for the <em>image</em> and <em>movie</em> styles are listed on the
+<a class="reference internal" href="dump_image.html"><em>dump image</em></a> doc page.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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diff --git a/doc/dump_image.html b/doc/dump_image.html
index c2babe4f63..a8d23f6d19 100644
--- a/doc/dump_image.html
+++ b/doc/dump_image.html
@@ -1,566 +1,711 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>dump image command 
-</H3>
-<H3>dump movie command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>dump ID group-ID style N file color diameter keyword value ... 
-</PRE>
-<UL><LI>ID = user-assigned name for the dump 
-
-<LI>group-ID = ID of the group of atoms to be imaged 
-
-<LI>style = <I>image</I> or <I>movie</I> = style of dump command (other styles <I>atom</I> or <I>cfg</I> or <I>dcd</I> or <I>xtc</I> or <I>xyz</I> or <I>local</I> or <I>custom</I> are discussed on the <A HREF = "dump.html">dump</A> doc page) 
-
-<LI>N = dump every this many timesteps 
-
-<LI>file = name of file to write image to 
-
-<LI>color = atom attribute that determines color of each atom 
-
-<LI>diameter = atom attribute that determines size of each atom 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>adiam</I> or <I>atom</I> or <I>bond</I> or <I>size</I> or <I>view</I> or <I>center</I> or <I>up</I> or <I>zoom</I> or <I>persp</I> or <I>box</I> or <I>axes</I> or <I>subbox</I> or <I>shiny</I> or <I>ssao</I> 
-
-<PRE>  <I>adiam</I> value = number = numeric value for atom diameter (distance units)
-  <I>atom</I> = yes/no = do or do not draw atoms
-  <I>bond</I> values = color width = color and width of bonds
-    color = <I>atom</I> or <I>type</I> or <I>none</I>
-    width = number or <I>atom</I> or <I>type</I> or <I>none</I>
+      
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+        <div class="rst-content">
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+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>dump image command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="dump-image-command">
+<span id="index-0"></span><h1>dump image command<a class="headerlink" href="#dump-image-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="dump-movie-command">
+<h1>dump movie command<a class="headerlink" href="#dump-movie-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dump ID group-ID style N file color diameter keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID = user-assigned name for the dump</li>
+<li>group-ID = ID of the group of atoms to be imaged</li>
+<li>style = <em>image</em> or <em>movie</em> = style of dump command (other styles <em>atom</em> or <em>cfg</em> or <em>dcd</em> or <em>xtc</em> or <em>xyz</em> or <em>local</em> or <em>custom</em> are discussed on the <a class="reference internal" href="dump.html"><em>dump</em></a> doc page)</li>
+<li>N = dump every this many timesteps</li>
+<li>file = name of file to write image to</li>
+<li>color = atom attribute that determines color of each atom</li>
+<li>diameter = atom attribute that determines size of each atom</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>adiam</em> or <em>atom</em> or <em>bond</em> or <em>size</em> or <em>view</em> or <em>center</em> or <em>up</em> or <em>zoom</em> or <em>persp</em> or <em>box</em> or <em>axes</em> or <em>subbox</em> or <em>shiny</em> or <em>ssao</em></li>
+</ul>
+<pre class="literal-block">
+<em>adiam</em> value = number = numeric value for atom diameter (distance units)
+  <em>atom</em> = yes/no = do or do not draw atoms
+  <em>bond</em> values = color width = color and width of bonds
+    color = <em>atom</em> or <em>type</em> or <em>none</em>
+    width = number or <em>atom</em> or <em>type</em> or <em>none</em>
       number = numeric value for bond width (distance units)
-  <I>size</I> values = width height = size of images
+  <em>size</em> values = width height = size of images
     width = width of image in # of pixels
     height = height of image in # of pixels
-  <I>view</I> values = theta phi = view of simulation box
+  <em>view</em> values = theta phi = view of simulation box
     theta = view angle from +z axis (degrees)
     phi = azimuthal view angle (degrees)
     theta or phi can be a variable (see below)
-  <I>center</I> values = flag Cx Cy Cz = center point of image
-    flag = "s" for static, "d" for dynamic
+  <em>center</em> values = flag Cx Cy Cz = center point of image
+    flag = &quot;s&quot; for static, &quot;d&quot; for dynamic
     Cx,Cy,Cz = center point of image as fraction of box dimension (0.5 = center of box)
     Cx,Cy,Cz can be variables (see below)
-  <I>up</I> values = Ux Uy Uz = direction that is "up" in image
+  <em>up</em> values = Ux Uy Uz = direction that is &quot;up&quot; in image
     Ux,Uy,Uz = components of up vector
     Ux,Uy,Uz can be variables (see below)
-  <I>zoom</I> value = zfactor = size that simulation box appears in image
-    zfactor = scale image size by factor > 1 to enlarge, factor < 1 to shrink
+  <em>zoom</em> value = zfactor = size that simulation box appears in image
+    zfactor = scale image size by factor &gt; 1 to enlarge, factor &lt; 1 to shrink
     zfactor can be a variable (see below)
-  <I>persp</I> value = pfactor = amount of "perspective" in image
-    pfactor = amount of perspective (0 = none, < 1 = some, > 1 = highly skewed)
+  <em>persp</em> value = pfactor = amount of &quot;perspective&quot; in image
+    pfactor = amount of perspective (0 = none, &lt; 1 = some, &gt; 1 = highly skewed)
     pfactor can be a variable (see below)
-  <I>box</I> values = yes/no diam = draw outline of simulation box
+  <em>box</em> values = yes/no diam = draw outline of simulation box
     yes/no = do or do not draw simulation box lines
     diam = diameter of box lines as fraction of shortest box length
-  <I>axes</I> values = yes/no length diam = draw xyz axes
+  <em>axes</em> values = yes/no length diam = draw xyz axes
     yes/no = do or do not draw xyz axes lines next to simulation box
     length = length of axes lines as fraction of respective box lengths
     diam = diameter of axes lines as fraction of shortest box length
-  <I>subbox</I> values = yes/no diam = draw outline of processor sub-domains
+  <em>subbox</em> values = yes/no diam = draw outline of processor sub-domains
     yes/no = do or do not draw sub-domain lines
     diam = diameter of sub-domain lines as fraction of shortest box length
-  <I>shiny</I> value = sfactor = shinyness of spheres and cylinders
+  <em>shiny</em> value = sfactor = shinyness of spheres and cylinders
     sfactor = shinyness of spheres and cylinders from 0.0 to 1.0
-  <I>ssao</I> value = yes/no seed dfactor = SSAO depth shading
+  <em>ssao</em> value = yes/no seed dfactor = SSAO depth shading
     yes/no = turn depth shading on/off
     seed = random # seed (positive integer)
-    dfactor = strength of shading from 0.0 to 1.0 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>dump d0 all image 100 dump.*.jpg type type
+    dfactor = strength of shading from 0.0 to 1.0
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dump d0 all image 100 dump.*.jpg type type
 dump d1 mobile image 500 snap.*.png element element ssao yes 4539 0.6
 dump d2 all image 200 img-*.ppm type type zoom 2.5 adiam 1.5 size 1280 720
 dump m0 all movie 1000 movie.mpg type type size 640 480
 dump m1 all movie 1000 movie.avi type type size 640 480
-dump m2 all movie 100 movie.m4v type type zoom 1.8 adiam v_value size 1280 720 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Dump a high-quality rendered image of the atom configuration every N
+dump m2 all movie 100 movie.m4v type type zoom 1.8 adiam v_value size 1280 720
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Dump a high-quality rendered image of the atom configuration every N
 timesteps and save the images either as a sequence of JPEG or PNG or
 PPM files, or as a single movie file.  The options for this command as
-well as the <A HREF = "dump_modify.html">dump_modify</A> command control what is
+well as the <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> command control what is
 included in the image or movie and how it appears.  A series of such
 images can easily be manually converted into an animated movie of your
 simulation or the process can be automated without writing the
 intermediate files using the dump movie style; see further details
 below.  Other dump styles store snapshots of numerical data asociated
-with atoms in various formats, as discussed on the <A HREF = "dump.html">dump</A>
-doc page.
-</P>
-<P>Note that a set of images or a movie can be made after a simulation
-has been run, using the <A HREF = "rerun.html">rerun</A> command to read snapshots
+with atoms in various formats, as discussed on the <a class="reference internal" href="dump.html"><em>dump</em></a>
+doc page.</p>
+<p>Note that a set of images or a movie can be made after a simulation
+has been run, using the <a class="reference internal" href="rerun.html"><em>rerun</em></a> command to read snapshots
 from an existing dump file, and using these dump commands in the rerun
-script to generate the images/movie.
-</P>
-<P>Here are two sample images, rendered as 1024x1024 JPEG files.  Click
-to see the full-size images:
-</P>
-<DIV ALIGN=center>
-
-<A HREF = "JPG/dump1.jpg"><IMG SRC = "JPG/dump1_small.jpg"></A>
-
-<A HREF = "JPG/dump2.jpg"><IMG SRC = "JPG/dump2_small.jpg"></A>
-
-</DIV>
-
-<P>Only atoms in the specified group are rendered in the image.  The
-<A HREF = "dump_modify.html">dump_modify region and thresh</A> commands can also
-alter what atoms are included in the image.</P>
-<P>The filename suffix determines whether a JPEG, PNG, or PPM file is
-created with the <I>image</I> dump style.  If the suffix is ".jpg" or
-".jpeg", then a JPEG format file is created, if the suffix is ".png",
+script to generate the images/movie.</p>
+<p>Here are two sample images, rendered as 1024x1024 JPEG files.  Click
+to see the full-size images:</p>
+<DIV ALIGN=center><a data-lightbox="group-default"
+                   href="_images/dump1.jpg"
+                   class=""
+                   title=""
+                   data-title=""
+                   ><img src="_images/dump1.jpg"
+                    class=""
+                    width="25%"
+                    height="auto"
+                    alt=""/>
+                    </a><a data-lightbox="group-default"
+                   href="_images/dump2.jpg"
+                   class=""
+                   title=""
+                   data-title=""
+                   ><img src="_images/dump2.jpg"
+                    class=""
+                    width="25%"
+                    height="auto"
+                    alt=""/>
+                    </a></DIV><p>Only atoms in the specified group are rendered in the image.  The
+<a class="reference internal" href="dump_modify.html"><em>dump_modify region and thresh</em></a> commands can also
+alter what atoms are included in the image.
+The filename suffix determines whether a JPEG, PNG, or PPM file is
+created with the <em>image</em> dump style.  If the suffix is &#8221;.jpg&#8221; or
+&#8221;.jpeg&#8221;, then a JPEG format file is created, if the suffix is &#8221;.png&#8221;,
 then a PNG format is created, else a PPM (aka NETPBM) format file is
 created.  The JPEG and PNG files are binary; PPM has a text mode
 header followed by binary data. JPEG images have lossy compression;
 PNG has lossless compression; and PPM files are uncompressed but can
 be compressed with gzip, if LAMMPS has been compiled with
--DLAMMPS_GZIP and a ".gz" suffix is used.
-</P>
-<P>Similarly, the format of the resulting movie is chosen with the
-<I>movie</I> dump style. This is handled by the underlying FFmpeg converter
+-DLAMMPS_GZIP and a &#8221;.gz&#8221; suffix is used.</p>
+<p>Similarly, the format of the resulting movie is chosen with the
+<em>movie</em> dump style. This is handled by the underlying FFmpeg converter
 and thus details have to be looked up in the FFmpeg documentation.
 Typical examples are: .avi, .mpg, .m4v, .mp4, .mkv, .flv, .mov, .gif
 Additional settings of the movie compression like bitrate and
-framerate can be set using the <A HREF = "dump_modify.html">dump_modify</A> command.
-</P>
-<P>To write out JPEG and PNG format files, you must build LAMMPS with
+framerate can be set using the <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> command.</p>
+<p>To write out JPEG and PNG format files, you must build LAMMPS with
 support for the corresponding JPEG or PNG library. To convert images
 into movies, LAMMPS has to be compiled with the -DLAMMPS_FFMPEG
-flag. See <A HREF = "Section_start.html#start_2_4">this section</A> of the manual
-for instructions on how to do this.
-</P>
-<P>IMPORTANT NOTE: Because periodic boundary conditions are enforced only
+flag. See <a class="reference internal" href="Section_start.html#start-2-4"><span>this section</span></a> of the manual
+for instructions on how to do this.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Because periodic boundary conditions are enforced only
 on timesteps when neighbor lists are rebuilt, the coordinates of an
-atom in the image may be slightly outside the simulation box.
-</P>
-<HR>
-
-<P>Dumps are performed on timesteps that are a multiple of N (including
+atom in the image may be slightly outside the simulation box.</p>
+</div>
+<hr class="docutils" />
+<p>Dumps are performed on timesteps that are a multiple of N (including
 timestep 0) and on the last timestep of a minimization if the
 minimization converges.  Note that this means a dump will not be
 performed on the initial timestep after the dump command is invoked,
 if the current timestep is not a multiple of N.  This behavior can be
-changed via the <A HREF = "dump_modify.html">dump_modify first</A> command, which
+changed via the <a class="reference internal" href="dump_modify.html"><em>dump_modify first</em></a> command, which
 can be useful if the dump command is invoked after a minimization
 ended on an arbitrary timestep.  N can be changed between runs by
-using the <A HREF = "dump_modify.html">dump_modify every</A> command.
-</P>
-<P>Dump <I>image</I> filenames must contain a wildcard character "*", so that
-one image file per snapshot is written.  The "*" character is replaced
+using the <a class="reference internal" href="dump_modify.html"><em>dump_modify every</em></a> command.</p>
+<p>Dump <em>image</em> filenames must contain a wildcard character &#8220;*&#8221;, so that
+one image file per snapshot is written.  The &#8220;*&#8221; character is replaced
 with the timestep value.  For example, tmp.dump.*.jpg becomes
 tmp.dump.0.jpg, tmp.dump.10000.jpg, tmp.dump.20000.jpg, etc.  Note
-that the <A HREF = "dump_modify.html">dump_modify pad</A> command can be used to
+that the <a class="reference internal" href="dump_modify.html"><em>dump_modify pad</em></a> command can be used to
 insure all timestep numbers are the same length (e.g. 00010), which
 can make it easier to convert a series of images into a movie in the
-correct ordering.
-</P>
-<P>Dump <I>movie</I> filenames on the other hand, must not have any wildcard
+correct ordering.</p>
+<p>Dump <em>movie</em> filenames on the other hand, must not have any wildcard
 character since only one file combining all images into a single
-movie will be written by the movie encoder.
-</P>
-<HR>
-
-<P>The <I>color</I> and <I>diameter</I> settings determine the color and size of
+movie will be written by the movie encoder.</p>
+<hr class="docutils" />
+<p>The <em>color</em> and <em>diameter</em> settings determine the color and size of
 atoms rendered in the image.  They can be any atom attribute defined
-for the <A HREF = "dump.html">dump custom</A> command, including <I>type</I> and
-<I>element</I>.  This includes per-atom quantities calculated by a
-<A HREF = "compute.html">compute</A>, <A HREF = "fix.html">fix</A>, or <A HREF = "variable.html">variable</A>,
-which are prefixed by "c_", "f_", or "v_" respectively.  Note that the
-<I>diameter</I> setting can be overridden with a numeric value by the
-optional <I>adiam</I> keyword, in which case you can specify the <I>diameter</I>
-setting with any valid atom attribute.
-</P>
-<P>If <I>type</I> is specified for the <I>color</I> setting, then the color of each
+for the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command, including <em>type</em> and
+<em>element</em>.  This includes per-atom quantities calculated by a
+<a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="fix.html"><em>fix</em></a>, or <a class="reference internal" href="variable.html"><em>variable</em></a>,
+which are prefixed by &#8220;<a href="#id9"><span class="problematic" id="id10">c_</span></a>&#8221;, &#8220;<a href="#id11"><span class="problematic" id="id12">f_</span></a>&#8221;, or &#8220;<a href="#id13"><span class="problematic" id="id14">v_</span></a>&#8221; respectively.  Note that the
+<em>diameter</em> setting can be overridden with a numeric value by the
+optional <em>adiam</em> keyword, in which case you can specify the <em>diameter</em>
+setting with any valid atom attribute.</p>
+<p>If <em>type</em> is specified for the <em>color</em> setting, then the color of each
 atom is determined by its atom type.  By default the mapping of types
-to colors is as follows:
-</P>
-<UL><LI>type 1 = red
-<LI>type 2 = green
-<LI>type 3 = blue
-<LI>type 4 = yellow
-<LI>type 5 = aqua
-<LI>type 6 = cyan 
-</UL>
-<P>and repeats itself for types > 6.  This mapping can be changed by the
-<A HREF = "dump_modify.html">dump_modify acolor</A> command.
-</P>
-<P>If <I>type</I> is specified for the <I>diameter</I> setting then the diameter of
+to colors is as follows:</p>
+<ul class="simple">
+<li>type 1 = red</li>
+<li>type 2 = green</li>
+<li>type 3 = blue</li>
+<li>type 4 = yellow</li>
+<li>type 5 = aqua</li>
+<li>type 6 = cyan</li>
+</ul>
+<p>and repeats itself for types &gt; 6.  This mapping can be changed by the
+<a class="reference internal" href="dump_modify.html"><em>dump_modify acolor</em></a> command.</p>
+<p>If <em>type</em> is specified for the <em>diameter</em> setting then the diameter of
 each atom is determined by its atom type.  By default all types have
-diameter 1.0.  This mapping can be changed by the <A HREF = "dump_modify.html">dump_modify
-adiam</A> command.
-</P>
-<P>If <I>element</I> is specified for the <I>color</I> and/or <I>diameter</I> setting,
+diameter 1.0.  This mapping can be changed by the <a class="reference internal" href="dump_modify.html"><em>dump_modify adiam</em></a> command.</p>
+<p>If <em>element</em> is specified for the <em>color</em> and/or <em>diameter</em> setting,
 then the color and/or diameter of each atom is determined by which
 element it is, which in turn is specified by the element-to-type
-mapping specified by the "dump_modify element" command.  By default
+mapping specified by the &#8220;dump_modify element&#8221; command.  By default
 every atom type is C (carbon).  Every element has a color and diameter
 associated with it, which is the same as the colors and sizes used by
-the <A HREF = "http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</A> visualization package.
-</P>
-
-
-<P>If other atom attributes are used for the <I>color</I> or <I>diameter</I>
-settings, they are interpreted in the following way.
-</P>
-<P>If "vx", for example, is used as the <I>color</I> setting, then the color
+the <a class="reference external" href="http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</a> visualization package.</p>
+<p>If other atom attributes are used for the <em>color</em> or <em>diameter</em>
+settings, they are interpreted in the following way.</p>
+<p>If &#8220;vx&#8221;, for example, is used as the <em>color</em> setting, then the color
 of the atom will depend on the x-component of its velocity.  The
 association of a per-atom value with a specific color is determined by
-a "color map", which can be specified via the
-<A HREF = "dump_modify.html">dump_modify</A> command.  The basic idea is that the
+a &#8220;color map&#8221;, which can be specified via the
+<a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> command.  The basic idea is that the
 atom-attribute will be within a range of values, and every value
 within the range is mapped to a specific color.  Depending on how the
 color map is defined, that mapping can take place via interpolation so
-that a value of -3.2 is halfway between "red" and "blue", or
-discretely so that the value of -3.2 is "orange".
-</P>
-<P>If "vx", for example, is used as the <I>diameter</I> setting, then the atom
+that a value of -3.2 is halfway between &#8220;red&#8221; and &#8220;blue&#8221;, or
+discretely so that the value of -3.2 is &#8220;orange&#8221;.</p>
+<p>If &#8220;vx&#8221;, for example, is used as the <em>diameter</em> setting, then the atom
 will be rendered using the x-component of its velocity as the
-diameter.  If the per-atom value <= 0.0, them the atom will not be
+diameter.  If the per-atom value &lt;= 0.0, them the atom will not be
 drawn.  Note that finite-size spherical particles, as defined by
-<A HREF = "atom_style.html">atom_style sphere</A> define a per-particle radius or
-diameter, which can be used as the <I>diameter</I> setting.
-</P>
-<HR>
-
-<P>The various kewords listed above control how the image is rendered.
+<a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a> define a per-particle radius or
+diameter, which can be used as the <em>diameter</em> setting.</p>
+<hr class="docutils" />
+<p>The various kewords listed above control how the image is rendered.
 As listed below, all of the keywords have defaults, most of which you
-will likely not need to change.  The <A HREF = "dump_modify.html">dump modify</A>
+will likely not need to change.  The <a class="reference internal" href="dump_modify.html"><em>dump modify</em></a>
 also has options specific to the dump image style, particularly for
-assigning colors to atoms, bonds, and other image features.
-</P>
-<HR>
-
-<P>The <I>adiam</I> keyword allows you to override the <I>diameter</I> setting to a
+assigning colors to atoms, bonds, and other image features.</p>
+<hr class="docutils" />
+<p>The <em>adiam</em> keyword allows you to override the <em>diameter</em> setting to a
 per-atom attribute with a specified numeric value.  All atoms will be
 drawn with that diameter, e.g. 1.5, which is in whatever distance
-<A HREF = "units.html">units</A> the input script defines, e.g. Angstroms.
-</P>
-<P>The <I>atom</I> keyword allow you to turn off the drawing of all atoms,
-if the specified value is <I>no</I>.
-</P>
-<P>The <I>bond</I> keyword allows to you to alter how bonds are drawn.  A bond
+<a class="reference internal" href="units.html"><em>units</em></a> the input script defines, e.g. Angstroms.</p>
+<p>The <em>atom</em> keyword allow you to turn off the drawing of all atoms,
+if the specified value is <em>no</em>.</p>
+<p>The <em>bond</em> keyword allows to you to alter how bonds are drawn.  A bond
 is only drawn if both atoms in the bond are being drawn due to being
 in the specified group and due to other selection criteria
 (e.g. region, threshhold settings of the
-<A HREF = "dump_modify.html">dump_modify</A> command).  By default, bonds are drawn
+<a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> command).  By default, bonds are drawn
 if they are defined in the input data file as read by the
-<A HREF = "read_data.html">read_data</A> command.  Using <I>none</I> for both the bond
-<I>color</I> and <I>width</I> value will turn off the drawing of all bonds.
-</P>
-<P>If <I>atom</I> is specified for the bond <I>color</I> value, then each bond is
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command.  Using <em>none</em> for both the bond
+<em>color</em> and <em>width</em> value will turn off the drawing of all bonds.</p>
+<p>If <em>atom</em> is specified for the bond <em>color</em> value, then each bond is
 drawn in 2 halves, with the color of each half being the color of the
-atom at that end of the bond.
-</P>
-<P>If <I>type</I> is specified for the <I>color</I> value, then the color of each
+atom at that end of the bond.</p>
+<p>If <em>type</em> is specified for the <em>color</em> value, then the color of each
 bond is determined by its bond type.  By default the mapping of bond
-types to colors is as follows:
-</P>
-<UL><LI>type 1 = red
-<LI>type 2 = green
-<LI>type 3 = blue
-<LI>type 4 = yellow
-<LI>type 5 = aqua
-<LI>type 6 = cyan 
-</UL>
-<P>and repeats itself for bond types > 6.  This mapping can be changed by
-the <A HREF = "dump_modify.html">dump_modify bcolor</A> command.
-</P>
-<P>The bond <I>width</I> value can be a numeric value or <I>atom</I> or <I>type</I> (or
-<I>none</I> as indicated above).
-</P>
-<P>If a numeric value is specified, then all bonds will be drawn as
+types to colors is as follows:</p>
+<ul class="simple">
+<li>type 1 = red</li>
+<li>type 2 = green</li>
+<li>type 3 = blue</li>
+<li>type 4 = yellow</li>
+<li>type 5 = aqua</li>
+<li>type 6 = cyan</li>
+</ul>
+<p>and repeats itself for bond types &gt; 6.  This mapping can be changed by
+the <a class="reference internal" href="dump_modify.html"><em>dump_modify bcolor</em></a> command.</p>
+<p>The bond <em>width</em> value can be a numeric value or <em>atom</em> or <em>type</em> (or
+<em>none</em> as indicated above).</p>
+<p>If a numeric value is specified, then all bonds will be drawn as
 cylinders with that diameter, e.g. 1.0, which is in whatever distance
-<A HREF = "units.html">units</A> the input script defines, e.g. Angstroms.
-</P>
-<P>If <I>atom</I> is specified for the <I>width</I> value, then each bond
+<a class="reference internal" href="units.html"><em>units</em></a> the input script defines, e.g. Angstroms.</p>
+<p>If <em>atom</em> is specified for the <em>width</em> value, then each bond
 will be drawn with a width corresponding to the minimum diameter
-of the 2 atoms in the bond.
-</P>
-<P>If <I>type</I> is specified for the <I>width</I> value then the diameter of each
+of the 2 atoms in the bond.</p>
+<p>If <em>type</em> is specified for the <em>width</em> value then the diameter of each
 bond is determined by its bond type.  By default all types have
-diameter 0.5.  This mapping can be changed by the <A HREF = "dump_modify.html">dump_modify
-bdiam</A> command.
-</P>
-<HR>
-
-<P>The <I>size</I> keyword sets the width and height of the created images,
-i.e. the number of pixels in each direction.
-</P>
-<HR>
-
-<P>The <I>view</I>, <I>center</I>, <I>up</I>, <I>zoom</I>, and <I>persp</I> values determine how
+diameter 0.5.  This mapping can be changed by the <a class="reference internal" href="dump_modify.html"><em>dump_modify bdiam</em></a> command.</p>
+<hr class="docutils" />
+<p>The <em>size</em> keyword sets the width and height of the created images,
+i.e. the number of pixels in each direction.</p>
+<hr class="docutils" />
+<p>The <em>view</em>, <em>center</em>, <em>up</em>, <em>zoom</em>, and <em>persp</em> values determine how
 3d simulation space is mapped to the 2d plane of the image.  Basically
-they control how the simulation box appears in the image.
-</P>
-<P>All of the <I>view</I>, <I>center</I>, <I>up</I>, <I>zoom</I>, and <I>persp</I> values can be
+they control how the simulation box appears in the image.</p>
+<p>All of the <em>view</em>, <em>center</em>, <em>up</em>, <em>zoom</em>, and <em>persp</em> values can be
 specified as numeric quantities, whose meaning is explained below.
-Any of them can also be specified as an <A HREF = "variable.html">equal-style
-variable</A>, by using v_name as the value, where "name" is
+Any of them can also be specified as an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a>, by using v_name as the value, where &#8220;name&#8221; is
 the variable name.  In this case the variable will be evaluated on the
 timestep each image is created to create a new value.  If the
 equal-style variable is time-dependent, this is a means of changing
 the way the simulation box appears from image to image, effectively
-doing a pan or fly-by view of your simulation.
-</P>
-<P>The <I>view</I> keyword determines the viewpoint from which the simulation
-box is viewed, looking towards the <I>center</I> point.  The <I>theta</I> value
+doing a pan or fly-by view of your simulation.</p>
+<p>The <em>view</em> keyword determines the viewpoint from which the simulation
+box is viewed, looking towards the <em>center</em> point.  The <em>theta</em> value
 is the vertical angle from the +z axis, and must be an angle from 0 to
-180 degrees.  The <I>phi</I> value is an azimuthal angle around the z axis
+180 degrees.  The <em>phi</em> value is an azimuthal angle around the z axis
 and can be positive or negative.  A value of 0.0 is a view along the
-+x axis, towards the <I>center</I> point.  If <I>theta</I> or <I>phi</I> are
++x axis, towards the <em>center</em> point.  If <em>theta</em> or <em>phi</em> are
 specified via variables, then the variable values should be in
-degrees.
-</P>
-<P>The <I>center</I> keyword determines the point in simulation space that
-will be at the center of the image.  <I>Cx</I>, <I>Cy</I>, and <I>Cz</I> are
+degrees.</p>
+<p>The <em>center</em> keyword determines the point in simulation space that
+will be at the center of the image.  <em>Cx</em>, <em>Cy</em>, and <em>Cz</em> are
 speficied as fractions of the box dimensions, so that (0.5,0.5,0.5) is
 the center of the simulation box.  These values do not have to be
 between 0.0 and 1.0, if you want the simulation box to be offset from
 the center of the image.  Note, however, that if you choose strange
-values for <I>Cx</I>, <I>Cy</I>, or <I>Cz</I> you may get a blank image.  Internally,
-<I>Cx</I>, <I>Cy</I>, and <I>Cz</I> are converted into a point in simulation space.
-If <I>flag</I> is set to "s" for static, then this conversion is done once,
-at the time the dump command is issued.  If <I>flag</I> is set to "d" for
+values for <em>Cx</em>, <em>Cy</em>, or <em>Cz</em> you may get a blank image.  Internally,
+<em>Cx</em>, <em>Cy</em>, and <em>Cz</em> are converted into a point in simulation space.
+If <em>flag</em> is set to &#8220;s&#8221; for static, then this conversion is done once,
+at the time the dump command is issued.  If <em>flag</em> is set to &#8220;d&#8221; for
 dynamic then the conversion is performed every time a new image is
 created.  If the box size or shape is changing, this will adjust the
-center point in simulation space.
-</P>
-<P>The <I>up</I> keyword determines what direction in simulation space will be
-"up" in the image.  Internally it is stored as a vector that is in the
-plane perpendicular to the view vector implied by the <I>theta</I> and
-<I>pni</I> values, and which is also in the plane defined by the view
+center point in simulation space.</p>
+<p>The <em>up</em> keyword determines what direction in simulation space will be
+&#8220;up&#8221; in the image.  Internally it is stored as a vector that is in the
+plane perpendicular to the view vector implied by the <em>theta</em> and
+<em>pni</em> values, and which is also in the plane defined by the view
 vector and user-specified up vector.  Thus this internal vector is
-computed from the user-specified <I>up</I> vector as
-</P>
-<PRE>up_internal = view cross (up cross view) 
-</PRE>
-<P>This means the only restriction on the specified <I>up</I> vector is that
-it cannot be parallel to the <I>view</I> vector, implied by the <I>theta</I> and
-<I>phi</I> values.
-</P>
-<P>The <I>zoom</I> keyword scales the size of the simulation box as it appears
-in the image.  The default <I>zfactor</I> value of 1 should display an
-image mostly filled by the atoms in the simulation box.  A <I>zfactor</I> >
-1 will make the simulation box larger; a <I>zfactor</I> < 1 will make it
-smaller.  <I>Zfactor</I> must be a value > 0.0.
-</P>
-<P>The <I>persp</I> keyword determines how much depth perspective is present
+computed from the user-specified <em>up</em> vector as</p>
+<div class="highlight-python"><div class="highlight"><pre>up_internal = view cross (up cross view)
+</pre></div>
+</div>
+<p>This means the only restriction on the specified <em>up</em> vector is that
+it cannot be parallel to the <em>view</em> vector, implied by the <em>theta</em> and
+<em>phi</em> values.</p>
+<p>The <em>zoom</em> keyword scales the size of the simulation box as it appears
+in the image.  The default <em>zfactor</em> value of 1 should display an
+image mostly filled by the atoms in the simulation box.  A <em>zfactor</em> &gt;
+1 will make the simulation box larger; a <em>zfactor</em> &lt; 1 will make it
+smaller.  <em>Zfactor</em> must be a value &gt; 0.0.</p>
+<p>The <em>persp</em> keyword determines how much depth perspective is present
 in the image.  Depth perspective makes lines that are parallel in
-simulation space appear non-parallel in the image.  A <I>pfactor</I> value
+simulation space appear non-parallel in the image.  A <em>pfactor</em> value
 of 0.0 means that parallel lines will meet at infininty (1.0/pfactor),
-which is an orthographic rendering with no persepctive.  A <I>pfactor</I>
-value between 0.0 and 1.0 will introduce more perspective.  A <I>pfactor</I>
-value > 1 will create a highly skewed image with a large amount of
-perspective.
-</P>
-<P>IMPORTANT NOTE: The <I>persp</I> keyword is not yet supported as an option.
-</P>
-<HR>
-
-<P>The <I>box</I> keyword determines if and how the simulation box boundaries
-are rendered as thin cylinders in the image.  If <I>no</I> is set, then the
-box boundaries are not drawn and the <I>diam</I> setting is ignored.  If
-<I>yes</I> is set, the 12 edges of the box are drawn, with a diameter that
+which is an orthographic rendering with no persepctive.  A <em>pfactor</em>
+value between 0.0 and 1.0 will introduce more perspective.  A <em>pfactor</em>
+value &gt; 1 will create a highly skewed image with a large amount of
+perspective.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The <em>persp</em> keyword is not yet supported as an option.</p>
+</div>
+<hr class="docutils" />
+<p>The <em>box</em> keyword determines if and how the simulation box boundaries
+are rendered as thin cylinders in the image.  If <em>no</em> is set, then the
+box boundaries are not drawn and the <em>diam</em> setting is ignored.  If
+<em>yes</em> is set, the 12 edges of the box are drawn, with a diameter that
 is a fraction of the shortest box length in x,y,z (for 3d) or x,y (for
-2d).  The color of the box boundaries can be set with the <A HREF = "dump_modify.html">dump_modify
-boxcolor</A> command.
-</P>
-<P>The <I>axes</I> keyword determines if and how the coordinate axes are
-rendered as thin cylinders in the image.  If <I>no</I> is set, then the
-axes are not drawn and the <I>length</I> and <I>diam</I> settings are ignored.
-If <I>yes</I> is set, 3 thin cylinders are drawn to represent the x,y,z
+2d).  The color of the box boundaries can be set with the <a class="reference internal" href="dump_modify.html"><em>dump_modify boxcolor</em></a> command.</p>
+<p>The <em>axes</em> keyword determines if and how the coordinate axes are
+rendered as thin cylinders in the image.  If <em>no</em> is set, then the
+axes are not drawn and the <em>length</em> and <em>diam</em> settings are ignored.
+If <em>yes</em> is set, 3 thin cylinders are drawn to represent the x,y,z
 axes in colors red,green,blue.  The origin of these cylinders will be
-offset from the lower left corner of the box by 10%.  The <I>length</I>
+offset from the lower left corner of the box by 10%.  The <em>length</em>
 setting determines how long the cylinders will be as a fraction of the
-respective box lengths.  The <I>diam</I> setting determines their thickness
+respective box lengths.  The <em>diam</em> setting determines their thickness
 as a fraction of the shortest box length in x,y,z (for 3d) or x,y (for
-2d).
-</P>
-<P>The <I>subbox</I> keyword determines if and how processor sub-domain
-boundaries are rendered as thin cylinders in the image.  If <I>no</I> is
+2d).</p>
+<p>The <em>subbox</em> keyword determines if and how processor sub-domain
+boundaries are rendered as thin cylinders in the image.  If <em>no</em> is
 set (default), then the sub-domain boundaries are not drawn and the
-<I>diam</I> setting is ignored.  If <I>yes</I> is set, the 12 edges of each
+<em>diam</em> setting is ignored.  If <em>yes</em> is set, the 12 edges of each
 processor sub-domain are drawn, with a diameter that is a fraction of
 the shortest box length in x,y,z (for 3d) or x,y (for 2d).  The color
-of the sub-domain boundaries can be set with the <A HREF = "dump_modify.html">dump_modify
-boxcolor</A> command.
-</P>
-<HR>
-
-<P>The <I>shiny</I> keyword determines how shiny the objects rendered in the
-image will appear.  The <I>sfactor</I> value must be a value 0.0 <=
-<I>sfactor</I> <= 1.0, where <I>sfactor</I> = 1 is a highly reflective surface
-and <I>sfactor</I> = 0 is a rough non-shiny surface.
-</P>
-<P>The <I>ssao</I> keyword turns on/off a screen space ambient occlusion
-(SSAO) model for depth shading.  If <I>yes</I> is set, then atoms further
+of the sub-domain boundaries can be set with the <a class="reference internal" href="dump_modify.html"><em>dump_modify boxcolor</em></a> command.</p>
+<hr class="docutils" />
+<p>The <em>shiny</em> keyword determines how shiny the objects rendered in the
+image will appear.  The <em>sfactor</em> value must be a value 0.0 &lt;=
+<em>sfactor</em> &lt;= 1.0, where <em>sfactor</em> = 1 is a highly reflective surface
+and <em>sfactor</em> = 0 is a rough non-shiny surface.</p>
+<p>The <em>ssao</em> keyword turns on/off a screen space ambient occlusion
+(SSAO) model for depth shading.  If <em>yes</em> is set, then atoms further
 away from the viewer are darkened via a randomized process, which is
 perceived as depth.  The calculation of this effect can increase the
 cost of computing the image by roughly 2x.  The strength of the effect
-can be scaled by the <I>dfactor</I> parameter.  If <I>no</I> is set, no depth
-shading is performed.
-</P>
-<HR>
-
-<P>A series of JPEG, PNG, or PPM images can be converted into a movie
+can be scaled by the <em>dfactor</em> parameter.  If <em>no</em> is set, no depth
+shading is performed.</p>
+<hr class="docutils" />
+<p>A series of JPEG, PNG, or PPM images can be converted into a movie
 file and then played as a movie using commonly available tools. Using
-dump style <I>movie</I> automates this step and avoids the intermediate
+dump style <em>movie</em> automates this step and avoids the intermediate
 step of writing (many) image snapshot file. But LAMMPS has to be
 compiled with -DLAMMPS_FFMPEG and an FFmpeg executable have to be
-installed.
-</P>
-<P>To manually convert JPEG, PNG or PPM files into an animated GIF or
-MPEG or other movie file you can use:
-</P>
-<UL><LI>a) Use the ImageMagick convert program. 
-
-<PRE>% convert *.jpg foo.gif
-% convert -loop 1 *.ppm foo.mpg 
-</PRE>
-<P>Animated GIF files from ImageMagick are unoptimized. You can use a
+installed.</p>
+<p>To manually convert JPEG, PNG or PPM files into an animated GIF or
+MPEG or other movie file you can use:</p>
+<ul class="simple">
+<li><ol class="first loweralpha">
+<li>Use the ImageMagick convert program.</li>
+</ol>
+</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>% convert *.jpg foo.gif
+% convert -loop 1 *.ppm foo.mpg
+</pre></div>
+</div>
+<p>Animated GIF files from ImageMagick are unoptimized. You can use a
 program like gifsicle to optimize and massively shrink them.
 MPEG files created by ImageMagick are in MPEG-1 format with rather
-inefficient compression and low quality.
-</P>
-<LI>b) Use QuickTime. 
-
-<P>Select "Open Image Sequence" under the File menu Load the images into
-QuickTime to animate them Select "Export" under the File menu Save the
-movie as a QuickTime movie (*.mov) or in another format.  QuickTime
+inefficient compression and low quality.</p>
+<ul class="simple">
+<li><ol class="first loweralpha" start="2">
+<li>Use QuickTime.</li>
+</ol>
+</li>
+</ul>
+<p>Select &#8220;Open Image Sequence&#8221; under the File menu Load the images into
+QuickTime to animate them Select &#8220;Export&#8221; under the File menu Save the
+movie as a QuickTime movie (<a href="#id7"><span class="problematic" id="id8">*</span></a>.mov) or in another format.  QuickTime
 can generate very high quality and efficiently compressed movie
 files. Some of the supported formats require to buy a license and some
 are not readable on all platforms until specific runtime libraries are
-installed.
-</P>
-<LI>c) Use FFmpeg  
-
-<P>FFmpeg is a command line tool that is available on many platforms and
-allows extremely flexible encoding and decoding of movies.
-</P>
-<PRE>cat snap.*.jpg | ffmpeg -y -f image2pipe -c:v mjpeg -i - -b:v 2000k movie.m4v
-cat snap.*.ppm | ffmpeg -y -f image2pipe -c:v ppm -i - -b:v 2400k movie.avi 
-</PRE>
-<P>Frontends for FFmpeg exist for multiple platforms. For more
-information see the <A HREF = "http://www.ffmpeg.org/">FFmpeg homepage</A>
-</P>
-
-</UL>
-<HR>
-
-<P>Play the movie:
-</P>
-<UL><LI>a) Use your browser to view an animated GIF movie. 
-
-<P>Select "Open File" under the File menu
-Load the animated GIF file
-</P>
-<LI>b) Use the freely available mplayer or ffplay tool to view a
+installed.</p>
+<ul class="simple">
+<li><ol class="first loweralpha" start="3">
+<li>Use FFmpeg</li>
+</ol>
+</li>
+</ul>
+<p>FFmpeg is a command line tool that is available on many platforms and
+allows extremely flexible encoding and decoding of movies.</p>
+<div class="highlight-python"><div class="highlight"><pre>cat snap.*.jpg | ffmpeg -y -f image2pipe -c:v mjpeg -i - -b:v 2000k movie.m4v
+cat snap.*.ppm | ffmpeg -y -f image2pipe -c:v ppm -i - -b:v 2400k movie.avi
+</pre></div>
+</div>
+<p>Frontends for FFmpeg exist for multiple platforms. For more
+information see the <a class="reference external" href="http://www.ffmpeg.org/">FFmpeg homepage</a></p>
+<hr class="docutils" />
+<p>Play the movie:</p>
+<ul class="simple">
+<li><ol class="first loweralpha">
+<li>Use your browser to view an animated GIF movie.</li>
+</ol>
+</li>
+</ul>
+<p>Select &#8220;Open File&#8221; under the File menu
+Load the animated GIF file</p>
+<ul class="simple">
+<li>b) Use the freely available mplayer or ffplay tool to view a
 movie. Both are available for multiple OSes and support a large
-variety of file formats and decoders. 
-
-<PRE>% mplayer foo.mpg 
-% ffplay bar.avi 
-</PRE>
-<LI>c) Use the <A HREF = "http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</A>
-<A HREF = "http://www.sandia.gov/~sjplimp/pizza/doc/animate.html">animate tool</A>,
-which works directly on a series of image files. 
-
-<PRE>a = animate("foo*.jpg") 
-</PRE>
-<LI>d) QuickTime and other Windows- or MacOS-based media players can
+variety of file formats and decoders.</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>% mplayer foo.mpg
+% ffplay bar.avi
+</pre></div>
+</div>
+<ul class="simple">
+<li>c) Use the <a class="reference external" href="http://www.sandia.gov/~sjplimp/pizza.html">Pizza.py</a>
+<a class="reference external" href="http://www.sandia.gov/~sjplimp/pizza/doc/animate.html">animate tool</a>,
+which works directly on a series of image files.</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">a</span> <span class="o">=</span> <span class="n">animate</span><span class="p">(</span><span class="s">&quot;foo*.jpg&quot;</span><span class="p">)</span>
+</pre></div>
+</div>
+<ul class="simple">
+<li>d) QuickTime and other Windows- or MacOS-based media players can
 obviously play movie files directly. Similarly for corresponding tools
 bundled with Linux desktop environments.  However, due to licensing
 issues with some file formats, the formats may require installing
 additional libraries, purchasing a license, or may not be
-supported. 
-</UL>
-<HR>
-
-<P>See <A HREF = "Section_modify.html">Section_modify</A> of the manual for information
+supported.</li>
+</ul>
+<hr class="docutils" />
+<p>See <a class="reference internal" href="Section_modify.html"><em>Section_modify</em></a> of the manual for information
 on how to add new compute and fix styles to LAMMPS to calculate
-per-atom quantities which could then be output into dump files.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>To write JPEG images, you must use the -DLAMMPS_JPEG switch when
+per-atom quantities which could then be output into dump files.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>To write JPEG images, you must use the -DLAMMPS_JPEG switch when
 building LAMMPS and link with a JPEG library. To write PNG images, you
 must use the -DLAMMPS_PNG switch when building LAMMPS and link with a
-PNG library.
-</P>
-<P>To write <I>movie</I> dumps, you must use the -DLAMMPS_FFMPEG switch when
+PNG library.</p>
+<p>To write <em>movie</em> dumps, you must use the -DLAMMPS_FFMPEG switch when
 building LAMMPS and have the FFmpeg executable available on the
-machine where LAMMPS is being run.  Typically it's name is lowercase,
-i.e. ffmpeg.
-</P>
-<P>See the <A HREF = "Section_start.html#start_2_4">Making LAMMPS</A> section of the
-documentation for details on how to compile with optional switches.
-</P>
-<P>Note that since FFmpeg is run as an external program via a pipe,
+machine where LAMMPS is being run.  Typically it&#8217;s name is lowercase,
+i.e. ffmpeg.</p>
+<p>See the <a class="reference internal" href="Section_start.html#start-2-4"><span>Making LAMMPS</span></a> section of the
+documentation for details on how to compile with optional switches.</p>
+<p>Note that since FFmpeg is run as an external program via a pipe,
 LAMMPS has limited control over its execution and no knowledge about
 errors and warnings printed by it. Those warnings and error messages
 will be printed to the screen only. Due to the way image data is
-communicated to FFmpeg, it will often print the message 
-</P>
-<PRE>pipe:: Input/output error 
-</PRE>
-<P>which can be safely ignored. Other warnings
+communicated to FFmpeg, it will often print the message</p>
+<div class="highlight-python"><div class="highlight"><pre>pipe:: Input/output error
+</pre></div>
+</div>
+<p>which can be safely ignored. Other warnings
 and errors have to be addressed according to the FFmpeg documentation.
 One known issue is that certain movie file formats (e.g. MPEG level 1
 and 2 format streams) have video bandwith limits that can be crossed
 when rendering too large of image sizes. Typical warnings look like
-this:
-</P>
-<PRE>[mpeg @ 0x98b5e0] packet too large, ignoring buffer limits to mux it
+this:</p>
+<div class="highlight-python"><div class="highlight"><pre>[mpeg @ 0x98b5e0] packet too large, ignoring buffer limits to mux it
 [mpeg @ 0x98b5e0] buffer underflow st=0 bufi=281407 size=285018
-[mpeg @ 0x98b5e0] buffer underflow st=0 bufi=283448 size=285018 
-</PRE>
-<P>In this case it is recommended to either reduce the size of the image
+[mpeg @ 0x98b5e0] buffer underflow st=0 bufi=283448 size=285018
+</pre></div>
+</div>
+<p>In this case it is recommended to either reduce the size of the image
 or encode in a different format that is also supported by your copy of
 FFmpeg, and which does not have this limitation (e.g. .avi, .mkv,
-mp4).
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dump.html">dump</A>, <A HREF = "dump_modify.html">dump_modify</A>, <A HREF = "undump.html">undump</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The defaults for the keywords are as follows:
-</P>
-<UL><LI>adiam = not specified (use diameter setting)
-<LI>atom = yes
-<LI>bond = none none (if no bonds in system)
-<LI>bond = atom 0.5 (if bonds in system)
-<LI>size = 512 512
-<LI>view = 60 30 (for 3d)
-<LI>view = 0 0 (for 2d)
-<LI>center = s 0.5 0.5 0.5
-<LI>up = 0 0 1 (for 3d)
-<LI>up = 0 1 0 (for 2d)
-<LI>zoom = 1.0
-<LI>persp = 0.0
-<LI>box = yes 0.02
-<LI>axes = no 0.0 0.0
-<LI>subbox no 0.0
-<LI>shiny = 1.0
-<LI>ssao = no 
-</UL>
-</HTML>
+mp4).</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dump.html"><em>dump</em></a>, <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a>, <a class="reference internal" href="undump.html"><em>undump</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The defaults for the keywords are as follows:</p>
+<ul class="simple">
+<li>adiam = not specified (use diameter setting)</li>
+<li>atom = yes</li>
+<li>bond = none none (if no bonds in system)</li>
+<li>bond = atom 0.5 (if bonds in system)</li>
+<li>size = 512 512</li>
+<li>view = 60 30 (for 3d)</li>
+<li>view = 0 0 (for 2d)</li>
+<li>center = s 0.5 0.5 0.5</li>
+<li>up = 0 0 1 (for 3d)</li>
+<li>up = 0 1 0 (for 2d)</li>
+<li>zoom = 1.0</li>
+<li>persp = 0.0</li>
+<li>box = yes 0.02</li>
+<li>axes = no 0.0 0.0</li>
+<li>subbox no 0.0</li>
+<li>shiny = 1.0</li>
+<li>ssao = no</li>
+</ul>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
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+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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-
-
-<HR>
-
-<H3>dump_modify command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>dump_modify dump-ID keyword values ... 
-</PRE>
-<UL><LI>dump-ID = ID of dump to modify 
-
-<LI>one or more keyword/value pairs may be appended 
-
-<LI>these keywords apply to various dump styles 
-
-<LI>keyword = <I>append</I> or <I>buffer</I> or <I>element</I> or <I>every</I> or <I>fileper</I> or <I>first</I> or <I>flush</I> or <I>format</I> or <I>image</I> or <I>label</I> or <I>nfile</I> or <I>pad</I> or <I>precision</I> or <I>region</I> or <I>scale</I> or <I>sort</I> or <I>thresh</I> or <I>unwrap</I> 
-
-<PRE>  <I>append</I> arg = <I>yes</I> or <I>no</I>
-  <I>buffer</I> arg = <I>yes</I> or <I>no</I>
-  <I>element</I> args = E1 E2 ... EN, where N = # of atom types
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>dump_modify command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="dump-modify-command">
+<span id="index-0"></span><h1>dump_modify command<a class="headerlink" href="#dump-modify-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dump_modify dump-ID keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>dump-ID = ID of dump to modify</li>
+<li>one or more keyword/value pairs may be appended</li>
+<li>these keywords apply to various dump styles</li>
+<li>keyword = <em>append</em> or <em>buffer</em> or <em>element</em> or <em>every</em> or <em>fileper</em> or <em>first</em> or <em>flush</em> or <em>format</em> or <em>image</em> or <em>label</em> or <em>nfile</em> or <em>pad</em> or <em>precision</em> or <em>region</em> or <em>scale</em> or <em>sort</em> or <em>thresh</em> or <em>unwrap</em></li>
+</ul>
+<pre class="literal-block">
+<em>append</em> arg = <em>yes</em> or <em>no</em>
+  <em>buffer</em> arg = <em>yes</em> or <em>no</em>
+  <em>element</em> args = E1 E2 ... EN, where N = # of atom types
     E1,...,EN = element name, e.g. C or Fe or Ga
-  <I>every</I> arg = N
+  <em>every</em> arg = N
     N = dump every this many timesteps
     N can be a variable (see below)
-  <I>fileper</I> arg = Np
+  <em>fileper</em> arg = Np
     Np = write one file for every this many processors
-  <I>first</I> arg = <I>yes</I> or <I>no</I>
-  <I>format</I> arg = C-style format string for one line of output
-  <I>flush</I> arg = <I>yes</I> or <I>no</I>
-  <I>image</I> arg = <I>yes</I> or <I>no</I>
-  <I>label</I> arg = string
+  <em>first</em> arg = <em>yes</em> or <em>no</em>
+  <em>format</em> arg = C-style format string for one line of output
+  <em>flush</em> arg = <em>yes</em> or <em>no</em>
+  <em>image</em> arg = <em>yes</em> or <em>no</em>
+  <em>label</em> arg = string
     string = character string (e.g. BONDS) to use in header of dump local file
-  <I>nfile</I> arg = Nf
+  <em>nfile</em> arg = Nf
     Nf = write this many files, one from each of Nf processors
-  <I>pad</I> arg = Nchar = # of characters to convert timestep to
-  <I>precision</I> arg = power-of-10 value from 10 to 1000000
-  <I>region</I> arg = region-ID or "none"
-  <I>scale</I> arg = <I>yes</I> or <I>no</I>
-  <I>sfactor</I> arg = coordinate scaling factor (> 0.0)
-  <I>tfactor</I> arg = time scaling factor (> 0.0)
-  <I>sort</I> arg = <I>off</I> or <I>id</I> or N or -N
+  <em>pad</em> arg = Nchar = # of characters to convert timestep to
+  <em>precision</em> arg = power-of-10 value from 10 to 1000000
+  <em>region</em> arg = region-ID or &quot;none&quot;
+  <em>scale</em> arg = <em>yes</em> or <em>no</em>
+  <em>sfactor</em> arg = coordinate scaling factor (&gt; 0.0)
+  <em>tfactor</em> arg = time scaling factor (&gt; 0.0)
+  <em>sort</em> arg = <em>off</em> or <em>id</em> or N or -N
      off = no sorting of per-atom lines within a snapshot
      id = sort per-atom lines by atom ID
      N = sort per-atom lines in ascending order by the Nth column
      -N = sort per-atom lines in descending order by the Nth column
-  <I>thresh</I> args = attribute operation value
+  <em>thresh</em> args = attribute operation value
     attribute = same attributes (x,fy,etotal,sxx,etc) used by dump custom style
-    operation = "<" or "<=" or ">" or ">=" or "==" or "!="
+    operation = &quot;&lt;&quot; or &quot;&lt;=&quot; or &quot;&gt;&quot; or &quot;&gt;=&quot; or &quot;==&quot; or &quot;!=&quot;
     value = numeric value to compare to
-    these 3 args can be replaced by the word "none" to turn off thresholding
-  <I>unwrap</I> arg = <I>yes</I> or <I>no</I> 
-</PRE>
-<LI>these keywords apply only to the <I>image</I> and <I>movie</I> <A HREF = "dump_image.html">styles</A> 
-
-<LI>keyword = <I>acolor</I> or <I>adiam</I> or <I>amap</I> or <I>backcolor</I> or <I>bcolor</I> or <I>bdiam</I> or <I>boxcolor</I> or <I>color</I> or <I>bitrate</I> or <I>framerate</I> 
-
-<PRE>  <I>acolor</I> args = type color
+    these 3 args can be replaced by the word &quot;none&quot; to turn off thresholding
+  <em>unwrap</em> arg = <em>yes</em> or <em>no</em>
+</pre>
+<ul class="simple">
+<li>these keywords apply only to the <em>image</em> and <em>movie</em> <a class="reference internal" href="dump_image.html"><em>styles</em></a></li>
+<li>keyword = <em>acolor</em> or <em>adiam</em> or <em>amap</em> or <em>backcolor</em> or <em>bcolor</em> or <em>bdiam</em> or <em>boxcolor</em> or <em>color</em> or <em>bitrate</em> or <em>framerate</em></li>
+</ul>
+<pre class="literal-block">
+<em>acolor</em> args = type color
     type = atom type or range of types (see below)
     color = name of color or color1/color2/...
-  <I>adiam</I> args = type diam
+  <em>adiam</em> args = type diam
     type = atom type or range of types (see below)
     diam = diameter of atoms of that type (distance units)
-  <I>amap</I> args = lo hi style delta N entry1 entry2 ... entryN
-    lo = number or <I>min</I> = lower bound of range of color map
-    hi = number or <I>max</I> = upper bound of range of color map
-    style = 2 letters = "c" or "d" or "s" plus "a" or "f"
-      "c" for continuous
-      "d" for discrete
-      "s" for sequential
-      "a" for absolute
-      "f" for fractional
-    delta = binsize (only used for style "s", otherwise ignored)
+  <em>amap</em> args = lo hi style delta N entry1 entry2 ... entryN
+    lo = number or <em>min</em> = lower bound of range of color map
+    hi = number or <em>max</em> = upper bound of range of color map
+    style = 2 letters = &quot;c&quot; or &quot;d&quot; or &quot;s&quot; plus &quot;a&quot; or &quot;f&quot;
+      &quot;c&quot; for continuous
+      &quot;d&quot; for discrete
+      &quot;s&quot; for sequential
+      &quot;a&quot; for absolute
+      &quot;f&quot; for fractional
+    delta = binsize (only used for style &quot;s&quot;, otherwise ignored)
       binsize = range is divided into bins of this width
     N = # of subsequent entries
     entry = value color (for continuous style)
-      value = number or <I>min</I> or <I>max</I> = single value within range
+      value = number or <em>min</em> or <em>max</em> = single value within range
       color = name of color used for that value
     entry = lo hi color (for discrete style)
-      lo/hi = number or <I>min</I> or <I>max</I> = lower/upper bound of subset of range
+      lo/hi = number or <em>min</em> or <em>max</em> = lower/upper bound of subset of range
       color = name of color used for that subset of values
     entry = color (for sequential style)
       color = name of color used for a bin of values
-  <I>backcolor</I> arg = color
+  <em>backcolor</em> arg = color
     color = name of color for background
-  <I>bcolor</I> args = type color
+  <em>bcolor</em> args = type color
     type = bond type or range of types (see below)
     color = name of color or color1/color2/...
-  <I>bdiam</I> args = type diam
+  <em>bdiam</em> args = type diam
     type = bond type or range of types (see below)
     diam = diameter of bonds of that type (distance units)
-  <I>boxcolor</I> arg = color
+  <em>boxcolor</em> arg = color
     color = name of color for simulation box lines and processor sub-domain lines
-  <I>color</I> args = name R G B
+  <em>color</em> args = name R G B
     name = name of color
     R,G,B = red/green/blue numeric values from 0.0 to 1.0
-  <I>bitrate</I> arg = rate
+  <em>bitrate</em> arg = rate
     rate = target bitrate for movie in kbps
-  <I>framerate</I> arg = fps
-    fps = frames per second for movie 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>dump_modify 1 format "%d %d %20.15g %g %g" scale yes
+  <em>framerate</em> arg = fps
+    fps = frames per second for movie
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dump_modify 1 format &quot;%d %d %20.15g %g %g&quot; scale yes
 dump_modify myDump image yes scale no flush yes
-dump_modify 1 region mySphere thresh x < 0.0 thresh epair >= 3.2
+dump_modify 1 region mySphere thresh x &lt; 0.0 thresh epair &gt;= 3.2
 dump_modify xtcdump precision 10000 sfactor 0.1
 dump_modify 1 every 1000 nfile 20
 dump_modify 1 every v_myVar
-dump_modify 1 amap min max cf 0.0 3 min green 0.5 yellow max blue boxcolor red 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Modify the parameters of a previously defined dump command.  Not all
-parameters are relevant to all dump styles.
-</P>
-<P>As explained on the <A HREF = "dump.html">dump</A> doc page, the <I>atom/mpiio</I>,
-<I>custom/mpiio</I>, and <I>xyz/mpiio</I> dump styles are identical in command
+dump_modify 1 amap min max cf 0.0 3 min green 0.5 yellow max blue boxcolor red
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Modify the parameters of a previously defined dump command.  Not all
+parameters are relevant to all dump styles.</p>
+<p>As explained on the <a class="reference internal" href="dump.html"><em>dump</em></a> doc page, the <em>atom/mpiio</em>,
+<em>custom/mpiio</em>, and <em>xyz/mpiio</em> dump styles are identical in command
 syntax and in the format of the dump files they create, to the
-corresponding styles without "mpiio", except the single dump file they
+corresponding styles without &#8220;mpiio&#8221;, except the single dump file they
 produce is written in parallel via the MPI-IO library.  Thus if a
-dump_modify option below is valid for the <I>atom</I> style, it is also
-valid for the <I>atom/mpiio</I> style, and similarly for the other styles
-which allow for use of MPI-IO.
-</P>
-<HR>
-
-<HR>
-
-<P>These keywords apply to various dump styles, including the <A HREF = "dump_image.html">dump
-image</A> and <A HREF = "dump_image.html">dump movie</A> styles.  The
-description gives details.
-</P>
-<HR>
-
-<P>The <I>append</I> keyword applies to all dump styles except <I>cfg</I> and <I>xtc</I>
-and <I>dcd</I>.  It also applies only to text output files, not to binary
-or gzipped or image/movie files.  If specified as <I>yes</I>, then dump
+dump_modify option below is valid for the <em>atom</em> style, it is also
+valid for the <em>atom/mpiio</em> style, and similarly for the other styles
+which allow for use of MPI-IO.</p>
+<p>These keywords apply to various dump styles, including the <a class="reference internal" href="dump_image.html"><em>dump image</em></a> and <a class="reference internal" href="dump_image.html"><em>dump movie</em></a> styles.  The
+description gives details.</p>
+<hr class="docutils" />
+<p>The <em>append</em> keyword applies to all dump styles except <em>cfg</em> and <em>xtc</em>
+and <em>dcd</em>.  It also applies only to text output files, not to binary
+or gzipped or image/movie files.  If specified as <em>yes</em>, then dump
 snapshots are appended to the end of an existing dump file.  If
-specified as <I>no</I>, then a new dump file will be created which will
+specified as <em>no</em>, then a new dump file will be created which will
 overwrite an existing file with the same name.  This keyword can only
 take effect if the dump_modify command is used after the
-<A HREF = "dump.html">dump</A> command, but before the first command that causes
-dump snapshots to be output, e.g. a <A HREF = "run.html">run</A> or
-<A HREF = "minimize.html">minimize</A> command.  Once the dump file has been opened,
-this keyword has no further effect.
-</P>
-<HR>
-
-<P>The <I>buffer</I> keyword applies only to dump styles <I>atom</I>, <I>cfg</I>,
-<I>custom</I>, <I>local</I>, and <I>xyz</I>.  It also applies only to text output
-files, not to binary or gzipped files.  If specified as <I>yes</I>, which
+<a class="reference internal" href="dump.html"><em>dump</em></a> command, but before the first command that causes
+dump snapshots to be output, e.g. a <a class="reference internal" href="run.html"><em>run</em></a> or
+<a class="reference internal" href="minimize.html"><em>minimize</em></a> command.  Once the dump file has been opened,
+this keyword has no further effect.</p>
+<hr class="docutils" />
+<p>The <em>buffer</em> keyword applies only to dump styles <em>atom</em>, <em>cfg</em>,
+<em>custom</em>, <em>local</em>, and <em>xyz</em>.  It also applies only to text output
+files, not to binary or gzipped files.  If specified as <em>yes</em>, which
 is the default, then each processor writes its output into an internal
 text buffer, which is then sent to the processor(s) which perform file
 writes, and written by those processors(s) as one large chunk of text.
-If specified as <I>no</I>, each processor sends its per-atom data in binary
+If specified as <em>no</em>, each processor sends its per-atom data in binary
 format to the processor(s) which perform file wirtes, and those
-processor(s) format and write it line by line into the output file.
-</P>
-<P>The buffering mode is typically faster since each processor does the
+processor(s) format and write it line by line into the output file.</p>
+<p>The buffering mode is typically faster since each processor does the
 relatively expensive task of formatting the output for its own atoms.
 However it requires about twice the memory (per processor) for the
-extra buffering.
-</P>
-<HR>
-
-<P>The <I>element</I> keyword applies only to the the dump <I>cfg</I>, <I>xyz</I>, and
-<I>image</I> styles.  It associates element names (e.g. H, C, Fe) with
+extra buffering.</p>
+<hr class="docutils" />
+<p>The <em>element</em> keyword applies only to the the dump <em>cfg</em>, <em>xyz</em>, and
+<em>image</em> styles.  It associates element names (e.g. H, C, Fe) with
 LAMMPS atom types.  See the list of element names at the bottom of
-this page.
-</P>
-<P>In the case of dump <I>cfg</I>, this allows the <A HREF = "http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</A>
+this page.</p>
+<p>In the case of dump <em>cfg</em>, this allows the <a class="reference external" href="http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</a>
 visualization package to read the dump file and render atoms with the
-appropriate size and color.
-</P>
-<P>In the case of dump <I>image</I>, the output images will follow the same
-<A HREF = "http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</A> convention.  An element name is specified for each
+appropriate size and color.</p>
+<p>In the case of dump <em>image</em>, the output images will follow the same
+<a class="reference external" href="http://mt.seas.upenn.edu/Archive/Graphics/A">AtomEye</a> convention.  An element name is specified for each
 atom type (1 to Ntype) in the simulation.  The same element name can
-be given to multiple atom types.
-</P>
-<P>In the case of <I>xyz</I> format dumps, there are no restrictions to what
+be given to multiple atom types.</p>
+<p>In the case of <em>xyz</em> format dumps, there are no restrictions to what
 label can be used as an element name.  Any whitespace separated text
-will be accepted.
-</P>
-
-
-<HR>
-
-<P>The <I>every</I> keyword changes the dump frequency originally specified by
-the <A HREF = "dump.html">dump</A> command to a new value.  The every keyword can be
+will be accepted.</p>
+<hr class="docutils" />
+<p>The <em>every</em> keyword changes the dump frequency originally specified by
+the <a class="reference internal" href="dump.html"><em>dump</em></a> command to a new value.  The every keyword can be
 specified in one of two ways.  It can be a numeric value in which case
-it must be > 0.  Or it can be an <A HREF = "variable.html">equal-style variable</A>,
-which should be specified as v_name, where name is the variable name.
-</P>
-<P>In this case, the variable is evaluated at the beginning of a run to
+it must be &gt; 0.  Or it can be an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a>,
+which should be specified as v_name, where name is the variable name.</p>
+<p>In this case, the variable is evaluated at the beginning of a run to
 determine the next timestep at which a dump snapshot will be written
 out.  On that timestep the variable will be evaluated again to
 determine the next timestep, etc.  Thus the variable should return
 timestep values.  See the stagger() and logfreq() and stride() math
-functions for <A HREF = "variable.html">equal-style variables</A>, as examples of
+functions for <a class="reference internal" href="variable.html"><em>equal-style variables</em></a>, as examples of
 useful functions to use in this context.  Other similar math functions
-could easily be added as options for <A HREF = "variable.html">equal-style
-variables</A>.  Also see the next() function, which allows
+could easily be added as options for <a class="reference internal" href="variable.html"><em>equal-style variables</em></a>.  Also see the next() function, which allows
 use of a file-style variable which reads successive values from a
-file, each time the variable is evaluated.  Used with the <I>every</I>
+file, each time the variable is evaluated.  Used with the <em>every</em>
 keyword, if the file contains a list of ascending timesteps, you can
-output snapshots whenever you wish.
-</P>
-<P>Note that when using the variable option with the <I>every</I> keyword, you
-need to use the <I>first</I> option if you want an initial snapshot written
-to the dump file.  The <I>every</I> keyword cannot be used with the dump
-<I>dcd</I> style.
-</P>
-<P>For example, the following commands will
-write snapshots at timesteps 0,10,20,30,100,200,300,1000,2000,etc:
-</P>
-<PRE>variable	s equal logfreq(10,3,10)
-dump		1 all atom 100 tmp.dump
-dump_modify	1 every v_s first yes 
-</PRE>
-<P>The following commands would write snapshots at the timesteps listed
-in file tmp.times:
-</P>
-<PRE>variable        f file tmp.times
-variable	s equal next(f)
-dump		1 all atom 100 tmp.dump
-dump_modify	1 every v_s 
-</PRE>
-<P>IMPORTANT NOTE: When using a file-style variable with the <I>every</I>
+output snapshots whenever you wish.</p>
+<p>Note that when using the variable option with the <em>every</em> keyword, you
+need to use the <em>first</em> option if you want an initial snapshot written
+to the dump file.  The <em>every</em> keyword cannot be used with the dump
+<em>dcd</em> style.</p>
+<p>For example, the following commands will
+write snapshots at timesteps 0,10,20,30,100,200,300,1000,2000,etc:</p>
+<div class="highlight-python"><div class="highlight"><pre>variable     s equal logfreq(10,3,10)
+dump         1 all atom 100 tmp.dump
+dump_modify  1 every v_s first yes
+</pre></div>
+</div>
+<p>The following commands would write snapshots at the timesteps listed
+in file tmp.times:</p>
+<div class="highlight-python"><div class="highlight"><pre>variable        f file tmp.times
+variable     s equal next(f)
+dump         1 all atom 100 tmp.dump
+dump_modify  1 every v_s
+</pre></div>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">When using a file-style variable with the <em>every</em>
 keyword, the file of timesteps must list a first timestep that is
 beyond the current timestep (e.g. it cannot be 0).  And it must list
 one or more timesteps beyond the length of the run you perform.  This
@@ -243,467 +337,393 @@ is because the dump command will generate an error if the next
 timestep it reads from the file is not a value greater than the
 current timestep.  Thus if you wanted output on steps 0,15,100 of a
 100-timestep run, the file should contain the values 15,100,101 and
-you should also use the dump_modify first command.  Any final value >
-100 could be used in place of 101.
-</P>
-<HR>
-
-<P>The <I>first</I> keyword determines whether a dump snapshot is written on
+you should also use the dump_modify first command.  Any final value &gt;
+100 could be used in place of 101.</p>
+</div>
+<hr class="docutils" />
+<p>The <em>first</em> keyword determines whether a dump snapshot is written on
 the very first timestep after the dump command is invoked.  This will
 always occur if the current timestep is a multiple of N, the frequency
-specified in the <A HREF = "dump.html">dump</A> command, including timestep 0.  But
+specified in the <a class="reference internal" href="dump.html"><em>dump</em></a> command, including timestep 0.  But
 if this is not the case, a dump snapshot will only be written if the
-setting of this keyword is <I>yes</I>.  If it is <I>no</I>, which is the
-default, then it will not be written.
-</P>
-<HR>
-
-<P>The <I>flush</I> keyword determines whether a flush operation is invoked
+setting of this keyword is <em>yes</em>.  If it is <em>no</em>, which is the
+default, then it will not be written.</p>
+<hr class="docutils" />
+<p>The <em>flush</em> keyword determines whether a flush operation is invoked
 after a dump snapshot is written to the dump file.  A flush insures
 the output in that file is current (no buffering by the OS), even if
 LAMMPS halts before the simulation completes.  Flushes cannot be
-performed with dump style <I>xtc</I>.
-</P>
-<HR>
-
-<P>The text-based dump styles have a default C-style format string which
+performed with dump style <em>xtc</em>.</p>
+<hr class="docutils" />
+<p>The text-based dump styles have a default C-style format string which
 simply specifies %d for integers and %g for floating-point values.
-The <I>format</I> keyword can be used to override the default with a new
-C-style format string.  Do not include a trailing "\n" newline
+The <em>format</em> keyword can be used to override the default with a new
+C-style format string.  Do not include a trailing &#8220;n&#8221; newline
 character in the format string.  This option has no effect on the
-<I>dcd</I> and <I>xtc</I> dump styles since they write binary files.  Note that
-for the <I>cfg</I> style, the first two fields (atom id and type) are not
+<em>dcd</em> and <em>xtc</em> dump styles since they write binary files.  Note that
+for the <em>cfg</em> style, the first two fields (atom id and type) are not
 actually written into the CFG file, though you must include formats
-for them in the format string.
-</P>
-<P>IMPORTANT NOTE: Any value written to a text-based dump file that is a
-per-atom quantity calculated by a <A HREF = "compute.html">compute</A> or
-<A HREF = "fix.html">fix</A> is stored internally as a floating-point value.  If the
+for them in the format string.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Any value written to a text-based dump file that is a
+per-atom quantity calculated by a <a class="reference internal" href="compute.html"><em>compute</em></a> or
+<a class="reference internal" href="fix.html"><em>fix</em></a> is stored internally as a floating-point value.  If the
 value is actually an integer and you wish it to appear in the text
 dump file as a (large) integer, then you need to use an appropriate
-format.  For example, these commands:
-</P>
-<PRE>compute     1 all property/local batom1 batom2
+format.  For example, these commands:</p>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>compute     1 all property/local batom1 batom2
 dump        1 all local 100 tmp.bonds index c_1[1] c_1[2]
-dump_modify 1 format "%d %0.0f %0.0f" 
-</PRE>
-<P>will output the two atom IDs for atoms in each bond as integers.  If
+dump_modify 1 format &quot;%d %0.0f %0.0f&quot;
+</pre></div>
+</div>
+<p>will output the two atom IDs for atoms in each bond as integers.  If
 the dump_modify command were omitted, they would appear as
 floating-point values, assuming they were large integers (more than 6
-digits).  The "index" keyword should use the "%d" format since it is
+digits).  The &#8220;index&#8221; keyword should use the &#8220;%d&#8221; format since it is
 not generated by a compute or fix, and is stored internally as an
-integer.
-</P>
-<HR>
-
-<P>The <I>fileper</I> keyword is documented below with the <I>nfile</I> keyword.
-</P>
-<HR>
-
-<P>The <I>image</I> keyword applies only to the dump <I>atom</I> style.  If the
-image value is <I>yes</I>, 3 flags are appended to each atom's coords which
+integer.</p>
+<hr class="docutils" />
+<p>The <em>fileper</em> keyword is documented below with the <em>nfile</em> keyword.</p>
+<hr class="docutils" />
+<p>The <em>image</em> keyword applies only to the dump <em>atom</em> style.  If the
+image value is <em>yes</em>, 3 flags are appended to each atom&#8217;s coords which
 are the absolute box image of the atom in each dimension.  For
 example, an x image flag of -2 with a normalized coord of 0.5 means
 the atom is in the center of the box, but has passed thru the box
 boundary 2 times and is really 2 box lengths to the left of its
-current coordinate.  Note that for dump style <I>custom</I> these various
+current coordinate.  Note that for dump style <em>custom</em> these various
 values can be printed in the dump file by using the appropriate atom
-attributes in the dump command itself.
-</P>
-<HR>
-
-<P>The <I>label</I> keyword applies only to the dump <I>local</I> style.  When
+attributes in the dump command itself.</p>
+<hr class="docutils" />
+<p>The <em>label</em> keyword applies only to the dump <em>local</em> style.  When
 it writes local information, such as bond or angle topology
-to a dump file, it will use the specified <I>label</I> to format
-the header.  By default this includes 2 lines:
-</P>
-<PRE>ITEM: NUMBER OF ENTRIES
-ITEM: ENTRIES ... 
-</PRE>
-<P>The word "ENTRIES" will be replaced with the string specified,
-e.g. BONDS or ANGLES.
-</P>
-<HR>
-
-<P>The <I>nfile</I> or <I>fileper</I> keywords can be used in conjunction with the
-"%" wildcard character in the specified dump file name, for all dump
-styles except the <I>dcd</I>, <I>image</I>, <I>movie</I>, <I>xtc</I>, and <I>xyz</I> styles
-(for which "%" is not allowed).  As explained on the <A HREF = "dump.html">dump</A>
-command doc page, the "%" character causes the dump file to be written
+to a dump file, it will use the specified <em>label</em> to format
+the header.  By default this includes 2 lines:</p>
+<div class="highlight-python"><div class="highlight"><pre>ITEM: NUMBER OF ENTRIES
+ITEM: ENTRIES ...
+</pre></div>
+</div>
+<p>The word &#8220;ENTRIES&#8221; will be replaced with the string specified,
+e.g. BONDS or ANGLES.</p>
+<hr class="docutils" />
+<p>The <em>nfile</em> or <em>fileper</em> keywords can be used in conjunction with the
+&#8220;%&#8221; wildcard character in the specified dump file name, for all dump
+styles except the <em>dcd</em>, <em>image</em>, <em>movie</em>, <em>xtc</em>, and <em>xyz</em> styles
+(for which &#8220;%&#8221; is not allowed).  As explained on the <a class="reference internal" href="dump.html"><em>dump</em></a>
+command doc page, the &#8220;%&#8221; character causes the dump file to be written
 in pieces, one piece for each of P processors.  By default P = the
-number of processors the simulation is running on.  The <I>nfile</I> or
-<I>fileper</I> keyword can be used to set P to a smaller value, which can
-be more efficient when running on a large number of processors.
-</P>
-<P>The <I>nfile</I> keyword sets P to the specified Nf value.  For example, if
+number of processors the simulation is running on.  The <em>nfile</em> or
+<em>fileper</em> keyword can be used to set P to a smaller value, which can
+be more efficient when running on a large number of processors.</p>
+<p>The <em>nfile</em> keyword sets P to the specified Nf value.  For example, if
 Nf = 4, and the simulation is running on 100 processors, 4 files will
 be written, by processors 0,25,50,75.  Each will collect information
-from itself and the next 24 processors and write it to a dump file.
-</P>
-<P>For the <I>fileper</I> keyword, the specified value of Np means write one
+from itself and the next 24 processors and write it to a dump file.</p>
+<p>For the <em>fileper</em> keyword, the specified value of Np means write one
 file for every Np processors.  For example, if Np = 4, every 4th
 processor (0,4,8,12,etc) will collect information from itself and the
-next 3 processors and write it to a dump file.
-</P>
-<HR>
-
-<P>The <I>pad</I> keyword only applies when the dump filename is specified
-with a wildcard "*" character which becomes the timestep.  If <I>pad</I> is
+next 3 processors and write it to a dump file.</p>
+<hr class="docutils" />
+<p>The <em>pad</em> keyword only applies when the dump filename is specified
+with a wildcard &#8220;*&#8221; character which becomes the timestep.  If <em>pad</em> is
 0, which is the default, the timestep is converted into a string of
-unpadded length, e.g. 100 or 12000 or 2000000.  When <I>pad</I> is
-specified with <I>Nchar</I> > 0, the string is padded with leading zeroes
-so they are all the same length = <I>Nchar</I>.  For example, pad 7 would
+unpadded length, e.g. 100 or 12000 or 2000000.  When <em>pad</em> is
+specified with <em>Nchar</em> &gt; 0, the string is padded with leading zeroes
+so they are all the same length = <em>Nchar</em>.  For example, pad 7 would
 yield 0000100, 0012000, 2000000.  This can be useful so that
 post-processing programs can easily read the files in ascending
-timestep order.
-</P>
-<HR>
-
-<P>The <I>precision</I> keyword only applies to the dump <I>xtc</I> style.  A
+timestep order.</p>
+<hr class="docutils" />
+<p>The <em>precision</em> keyword only applies to the dump <em>xtc</em> style.  A
 specified value of N means that coordinates are stored to 1/N
 nanometer accuracy, e.g. for N = 1000, the coordinates are written to
-1/1000 nanometer accuracy.
-</P>
-<HR>
-
-<P>The <I>sfactor</I> and <I>tfactor</I> keywords only apply to the dump <I>xtc</I>
+1/1000 nanometer accuracy.</p>
+<hr class="docutils" />
+<p>The <em>sfactor</em> and <em>tfactor</em> keywords only apply to the dump <em>xtc</em>
 style.  They allow customization of the unit conversion factors used
 when writing to XTC files.  By default they are initialized for
-whatever <A HREF = "units.html">units</A> style is being used, to write out
-coordinates in nanometers and time in picoseconds.  I.e. for <I>real</I>
-units, LAMMPS defines <I>sfactor</I> = 0.1 and <I>tfactor</I> = 0.001, since the
-Angstroms and fmsec used by <I>real</I> units are 0.1 nm and 0.001 psec
+whatever <a class="reference internal" href="units.html"><em>units</em></a> style is being used, to write out
+coordinates in nanometers and time in picoseconds.  I.e. for <em>real</em>
+units, LAMMPS defines <em>sfactor</em> = 0.1 and <em>tfactor</em> = 0.001, since the
+Angstroms and fmsec used by <em>real</em> units are 0.1 nm and 0.001 psec
 respectively.  If you are using a units system with distance and time
 units far from nm and psec, you may wish to write XTC files with
 different units, since the compression algorithm used in XTC files is
 most effective when the typical magnitude of position data is between
-10.0 and 0.1.
-</P>
-<HR>
-
-<P>The <I>region</I> keyword only applies to the dump <I>custom</I>, <I>cfg</I>,
-<I>image</I>, and <I>movie</I> styles.  If specified, only atoms in the region
+10.0 and 0.1.</p>
+<hr class="docutils" />
+<p>The <em>region</em> keyword only applies to the dump <em>custom</em>, <em>cfg</em>,
+<em>image</em>, and <em>movie</em> styles.  If specified, only atoms in the region
 will be written to the dump file or included in the image/movie.  Only
 one region can be applied as a filter (the last one specified).  See
-the <A HREF = "region.html">region</A> command for more details.  Note that a region
-can be defined as the "inside" or "outside" of a geometric shape, and
-it can be the "union" or "intersection" of a series of simpler
-regions.
-</P>
-<HR>
-
-<P>The <I>scale</I> keyword applies only to the dump <I>atom</I> style.  A scale
-value of <I>yes</I> means atom coords are written in normalized units from
+the <a class="reference internal" href="region.html"><em>region</em></a> command for more details.  Note that a region
+can be defined as the &#8220;inside&#8221; or &#8220;outside&#8221; of a geometric shape, and
+it can be the &#8220;union&#8221; or &#8220;intersection&#8221; of a series of simpler
+regions.</p>
+<hr class="docutils" />
+<p>The <em>scale</em> keyword applies only to the dump <em>atom</em> style.  A scale
+value of <em>yes</em> means atom coords are written in normalized units from
 0.0 to 1.0 in each box dimension.  If the simluation box is triclinic
 (tilted), then all atom coords will still be between 0.0 and 1.0.  A
-value of <I>no</I> means they are written in absolute distance units
-(e.g. Angstroms or sigma).
-</P>
-<HR>
-
-<P>The <I>sort</I> keyword determines whether lines of per-atom output in a
-snapshot are sorted or not.  A sort value of <I>off</I> means they will
+value of <em>no</em> means they are written in absolute distance units
+(e.g. Angstroms or sigma).</p>
+<hr class="docutils" />
+<p>The <em>sort</em> keyword determines whether lines of per-atom output in a
+snapshot are sorted or not.  A sort value of <em>off</em> means they will
 typically be written in indeterminate order, either in serial or
-parallel.  This is the case even in serial if the <A HREF = "atom_modify.html">atom_modify
-sort</A> option is turned on, which it is by default, to
-improve performance.  A sort value of <I>id</I> means sort the output by
+parallel.  This is the case even in serial if the <a class="reference internal" href="atom_modify.html"><em>atom_modify sort</em></a> option is turned on, which it is by default, to
+improve performance.  A sort value of <em>id</em> means sort the output by
 atom ID.  A sort value of N or -N means sort the output by the value
 in the Nth column of per-atom info in either ascending or descending
-order.
-</P>
-<P>The dump <I>local</I> style cannot be sorted by atom ID, since there are
+order.</p>
+<p>The dump <em>local</em> style cannot be sorted by atom ID, since there are
 typically multiple lines of output per atom.  Some dump styles, such
-as <I>dcd</I> and <I>xtc</I>, require sorting by atom ID to format the output
+as <em>dcd</em> and <em>xtc</em>, require sorting by atom ID to format the output
 file correctly.  If multiple processors are writing the dump file, via
-the "%" wildcard in the dump filename, then sorting cannot be
-performed.
-</P>
-<P>IMPORTANT NOTE: Unless it is required by the dump style, sorting dump
+the &#8220;%&#8221; wildcard in the dump filename, then sorting cannot be
+performed.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Unless it is required by the dump style, sorting dump
 file output requires extra overhead in terms of CPU and communication
-cost, as well as memory, versus unsorted output.
-</P>
-<HR>
-
-<P>The <I>thresh</I> keyword only applies to the dump <I>custom</I>, <I>cfg</I>,
-<I>image</I>, and <I>movie</I> styles.  Multiple thresholds can be specified.
-Specifying "none" turns off all threshold criteria.  If thresholds are
+cost, as well as memory, versus unsorted output.</p>
+</div>
+<hr class="docutils" />
+<p>The <em>thresh</em> keyword only applies to the dump <em>custom</em>, <em>cfg</em>,
+<em>image</em>, and <em>movie</em> styles.  Multiple thresholds can be specified.
+Specifying &#8220;none&#8221; turns off all threshold criteria.  If thresholds are
 specified, only atoms whose attributes meet all the threshold criteria
 are written to the dump file or included in the image.  The possible
 attributes that can be tested for are the same as those that can be
-specified in the <A HREF = "dump.html">dump custom</A> command, with the exception
-of the <I>element</I> attribute, since it is not a numeric value.  Note
+specified in the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command, with the exception
+of the <em>element</em> attribute, since it is not a numeric value.  Note
 that different attributes can be output by the dump custom command
 than are used as threshold criteria by the dump_modify command.
 E.g. you can output the coordinates and stress of atoms whose energy
-is above some threshold.
-</P>
-<HR>
-
-<P>The <I>unwrap</I> keyword only applies to the dump <I>dcd</I> and <I>xtc</I> styles.
-If set to <I>yes</I>, coordinates will be written "unwrapped" by the image
+is above some threshold.</p>
+<hr class="docutils" />
+<p>The <em>unwrap</em> keyword only applies to the dump <em>dcd</em> and <em>xtc</em> styles.
+If set to <em>yes</em>, coordinates will be written &#8220;unwrapped&#8221; by the image
 flags for each atom.  Unwrapped means that if the atom has passed thru
 a periodic boundary one or more times, the value is printed for what
 the coordinate would be if it had not been wrapped back into the
 periodic box.  Note that these coordinates may thus be far outside the
-box size stored with the snapshot.
-</P>
-<HR>
-
-<HR>
-
-<P>These keywords apply only to the <A HREF = "dump_image.html">dump image</A> and
-<A HREF = "dump_image.html">dump movie</A> styles.  Any keyword that affects an
+box size stored with the snapshot.</p>
+<p>These keywords apply only to the <a class="reference internal" href="dump_image.html"><em>dump image</em></a> and
+<a class="reference internal" href="dump_image.html"><em>dump movie</em></a> styles.  Any keyword that affects an
 image, also affects a movie, since the movie is simply a collection of
-images.  Some of the keywords only affect the <A HREF = "dump_image.html">dump
-movie</A> style.  The descriptions give details.
-</P>
-<HR>
-
-<P>The <I>acolor</I> keyword can be used with the <A HREF = "dump_image.html">dump image</A>
-command, when its atom color setting is <I>type</I>, to set the color that
-atoms of each type will be drawn in the image.
-</P>
-<P>The specified <I>type</I> should be an integer from 1 to Ntypes = the
+images.  Some of the keywords only affect the <a class="reference internal" href="dump_image.html"><em>dump movie</em></a> style.  The descriptions give details.</p>
+<hr class="docutils" />
+<p>The <em>acolor</em> keyword can be used with the <a class="reference internal" href="dump_image.html"><em>dump image</em></a>
+command, when its atom color setting is <em>type</em>, to set the color that
+atoms of each type will be drawn in the image.</p>
+<p>The specified <em>type</em> should be an integer from 1 to Ntypes = the
 number of atom types.  A wildcard asterisk can be used in place of or
-in conjunction with the <I>type</I> argument to specify a range of atom
-types.  This takes the form "*" or "*n" or "n*" or "m*n".  If N = the
+in conjunction with the <em>type</em> argument to specify a range of atom
+types.  This takes the form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N = the
 number of atom types, then an asterisk with no numeric values means
 all types from 1 to N.  A leading asterisk means all types from 1 to n
 (inclusive).  A trailing asterisk means all types from n to N
 (inclusive).  A middle asterisk means all types from m to n
-(inclusive).
-</P>
-<P>The specified <I>color</I> can be a single color which is any of the 140
+(inclusive).</p>
+<p>The specified <em>color</em> can be a single color which is any of the 140
 pre-defined colors (see below) or a color name defined by the
 dump_modify color option.  Or it can be two or more colors separated
-by a "/" character, e.g. red/green/blue.  In the former case, that
+by a &#8220;/&#8221; character, e.g. red/green/blue.  In the former case, that
 color is assigned to all the specified atom types.  In the latter
 case, the list of colors are assigned in a round-robin fashion to each
-of the specified atom types.
-</P>
-<HR>
-
-<P>The <I>adiam</I> keyword can be used with the <A HREF = "dump_image.html">dump image</A>
-command, when its atom diameter setting is <I>type</I>, to set the size
+of the specified atom types.</p>
+<hr class="docutils" />
+<p>The <em>adiam</em> keyword can be used with the <a class="reference internal" href="dump_image.html"><em>dump image</em></a>
+command, when its atom diameter setting is <em>type</em>, to set the size
 that atoms of each type will be drawn in the image.  The specified
-<I>type</I> should be an integer from 1 to Ntypes.  As with the <I>acolor</I>
-keyword, a wildcard asterisk can be used as part of the <I>type</I>
-argument to specify a range of atomt types.  The specified <I>diam</I> is
-the size in whatever distance <A HREF = "units.html">units</A> the input script is
-using, e.g. Angstroms.
-</P>
-<HR>
-
-<P>The <I>amap</I> keyword can be used with the <A HREF = "dump_image.html">dump image</A>
-command, with its <I>atom</I> keyword, when its atom setting is an
+<em>type</em> should be an integer from 1 to Ntypes.  As with the <em>acolor</em>
+keyword, a wildcard asterisk can be used as part of the <em>type</em>
+argument to specify a range of atomt types.  The specified <em>diam</em> is
+the size in whatever distance <a class="reference internal" href="units.html"><em>units</em></a> the input script is
+using, e.g. Angstroms.</p>
+<hr class="docutils" />
+<p>The <em>amap</em> keyword can be used with the <a class="reference internal" href="dump_image.html"><em>dump image</em></a>
+command, with its <em>atom</em> keyword, when its atom setting is an
 atom-attribute, to setup a color map.  The color map is used to assign
 a specific RGB (red/green/blue) color value to an individual atom when
-it is drawn, based on the atom's attribute, which is a numeric value,
-e.g. its x-component of velocity if the atom-attribute "vx" was
-specified.
-</P>
-<P>The basic idea of a color map is that the atom-attribute will be
+it is drawn, based on the atom&#8217;s attribute, which is a numeric value,
+e.g. its x-component of velocity if the atom-attribute &#8220;vx&#8221; was
+specified.</p>
+<p>The basic idea of a color map is that the atom-attribute will be
 within a range of values, and that range is associated with a a series
-of colors (e.g. red, blue, green).  An atom's specific value (vx =
+of colors (e.g. red, blue, green).  An atom&#8217;s specific value (vx =
 -3.2) can then mapped to the series of colors (e.g. halfway between
 red and blue), and a specific color is determined via an interpolation
-procedure.
-</P>
-<P>There are many possible options for the color map, enabled by the
-<I>amap</I> keyword.  Here are the details.
-</P>
-<P>The <I>lo</I> and <I>hi</I> settings determine the range of values allowed for
-the atom attribute.  If numeric values are used for <I>lo</I> and/or <I>hi</I>,
+procedure.</p>
+<p>There are many possible options for the color map, enabled by the
+<em>amap</em> keyword.  Here are the details.</p>
+<p>The <em>lo</em> and <em>hi</em> settings determine the range of values allowed for
+the atom attribute.  If numeric values are used for <em>lo</em> and/or <em>hi</em>,
 then values that are lower/higher than that value are set to the
-value.  I.e. the range is static.  If <I>lo</I> is specified as <I>min</I> or
-<I>hi</I> as <I>max</I> then the range is dynamic, and the lower and/or
+value.  I.e. the range is static.  If <em>lo</em> is specified as <em>min</em> or
+<em>hi</em> as <em>max</em> then the range is dynamic, and the lower and/or
 upper bound will be calculated each time an image is drawn, based
-on the set of atoms being visualized.
-</P>
-<P>The <I>style</I> setting is two letters, such as "ca".  The first letter is
-either "c" for continuous, "d" for discrete, or "s" for sequential.
-The second letter is either "a" for absolute, or "f" for fractional.
-</P>
-<P>A continuous color map is one in which the color changes continuously
+on the set of atoms being visualized.</p>
+<p>The <em>style</em> setting is two letters, such as &#8220;ca&#8221;.  The first letter is
+either &#8220;c&#8221; for continuous, &#8220;d&#8221; for discrete, or &#8220;s&#8221; for sequential.
+The second letter is either &#8220;a&#8221; for absolute, or &#8220;f&#8221; for fractional.</p>
+<p>A continuous color map is one in which the color changes continuously
 from value to value within the range.  A discrete color map is one in
 which discrete colors are assigned to sub-ranges of values within the
 range.  A sequential color map is one in which discrete colors are
 assigned to a sequence of sub-ranges of values covering the entire
-range.
-</P>
-<P>An absolute color map is one in which the values to which colors are
+range.</p>
+<p>An absolute color map is one in which the values to which colors are
 assigned are specified explicitly as values within the range.  A
 fractional color map is one in which the values to which colors are
 assigned are specified as a fractional portion of the range.  For
 example if the range is from -10.0 to 10.0, and the color red is to be
 assigned to atoms with a value of 5.0, then for an absolute color map
 the number 5.0 would be used.  But for a fractional map, the number
-0.75 would be used since 5.0 is 3/4 of the way from -10.0 to 10.0.
-</P>
-<P>The <I>delta</I> setting must be specified for all styles, but is only used
+0.75 would be used since 5.0 is 3/4 of the way from -10.0 to 10.0.</p>
+<p>The <em>delta</em> setting must be specified for all styles, but is only used
 for the sequential style; otherwise the value is ignored.  It
 specifies the bin size to use within the range for assigning
 consecutive colors to.  For example, if the range is from -10.0 to
-10.0 and a <I>delta</I> of 1.0 is used, then 20 colors will be assigned to
-the range.  The first will be from -10.0 <= color1 < -9.0, then 2nd
-from -9.0 <= color2 < -8.0, etc.
-</P>
-<P>The <I>N</I> setting is how many entries follow.  The format of the entries
+10.0 and a <em>delta</em> of 1.0 is used, then 20 colors will be assigned to
+the range.  The first will be from -10.0 &lt;= color1 &lt; -9.0, then 2nd
+from -9.0 &lt;= color2 &lt; -8.0, etc.</p>
+<p>The <em>N</em> setting is how many entries follow.  The format of the entries
 depends on whether the color map style is continuous, discrete or
-sequential.  In all cases the <I>color</I> setting can be any of the 140
+sequential.  In all cases the <em>color</em> setting can be any of the 140
 pre-defined colors (see below) or a color name defined by the
-dump_modify color option.
-</P>
-<P>For continuous color maps, each entry has a <I>value</I> and a <I>color</I>.
-The <I>value</I> is either a number within the range of values or <I>min</I> or
-<I>max</I>.  The <I>value</I> of the first entry must be <I>min</I> and the <I>value</I>
-of the last entry must be <I>max</I>.  Any entries in between must have
+dump_modify color option.</p>
+<p>For continuous color maps, each entry has a <em>value</em> and a <em>color</em>.
+The <em>value</em> is either a number within the range of values or <em>min</em> or
+<em>max</em>.  The <em>value</em> of the first entry must be <em>min</em> and the <em>value</em>
+of the last entry must be <em>max</em>.  Any entries in between must have
 increasing values.  Note that numeric values can be specified either
 as absolute numbers or as fractions (0.0 to 1.0) of the range,
-depending on the "a" or "f" in the style setting for the color map.
-</P>
-<P>Here is how the entries are used to determine the color of an
+depending on the &#8220;a&#8221; or &#8220;f&#8221; in the style setting for the color map.</p>
+<p>Here is how the entries are used to determine the color of an
 individual atom, given the value X of its atom attribute.  X will fall
 between 2 of the entry values.  The color of the atom is linearly
 interpolated (in each of the RGB values) between the 2 colors
 associated with those entries.  For example, if X = -5.0 and the 2
-surrounding entries are "red" at -10.0 and "blue" at 0.0, then the
-atom's color will be halfway between "red" and "blue", which happens
-to be "purple".
-</P>
-<P>For discrete color maps, each entry has a <I>lo</I> and <I>hi</I> value and a
-<I>color</I>.  The <I>lo</I> and <I>hi</I> settings are either numbers within the
-range of values or <I>lo</I> can be <I>min</I> or <I>hi</I> can be <I>max</I>.  The <I>lo</I>
-and <I>hi</I> settings of the last entry must be <I>min</I> and <I>max</I>.  Other
-entries can have any <I>lo</I> and <I>hi</I> values and the sub-ranges of
-different values can overlap.  Note that numeric <I>lo</I> and <I>hi</I> values
+surrounding entries are &#8220;red&#8221; at -10.0 and &#8220;blue&#8221; at 0.0, then the
+atom&#8217;s color will be halfway between &#8220;red&#8221; and &#8220;blue&#8221;, which happens
+to be &#8220;purple&#8221;.</p>
+<p>For discrete color maps, each entry has a <em>lo</em> and <em>hi</em> value and a
+<em>color</em>.  The <em>lo</em> and <em>hi</em> settings are either numbers within the
+range of values or <em>lo</em> can be <em>min</em> or <em>hi</em> can be <em>max</em>.  The <em>lo</em>
+and <em>hi</em> settings of the last entry must be <em>min</em> and <em>max</em>.  Other
+entries can have any <em>lo</em> and <em>hi</em> values and the sub-ranges of
+different values can overlap.  Note that numeric <em>lo</em> and <em>hi</em> values
 can be specified either as absolute numbers or as fractions (0.0 to
-1.0) of the range, depending on the "a" or "f" in the style setting
-for the color map.
-</P>
-<P>Here is how the entries are used to determine the color of an
+1.0) of the range, depending on the &#8220;a&#8221; or &#8220;f&#8221; in the style setting
+for the color map.</p>
+<p>Here is how the entries are used to determine the color of an
 individual atom, given the value X of its atom attribute.  The entries
-are scanned from first to last.  The first time that <I>lo</I> <= X <=
-<I>hi</I>, X is assigned the color associated with that entry.  You can
+are scanned from first to last.  The first time that <em>lo</em> &lt;= X &lt;=
+<em>hi</em>, X is assigned the color associated with that entry.  You can
 think of the last entry as assigning a default color (since it will
 always be matched by X), and the earlier entries as colors that
 override the default.  Also note that no interpolation of a color RGB
 is done.  All atoms will be drawn with one of the colors in the list
-of entries.
-</P>
-<P>For sequential color maps, each entry has only a <I>color</I>.  Here is how
+of entries.</p>
+<p>For sequential color maps, each entry has only a <em>color</em>.  Here is how
 the entries are used to determine the color of an individual atom,
 given the value X of its atom attribute.  The range is partitioned
-into N bins of width <I>binsize</I>.  Thus X will fall in a specific bin
+into N bins of width <em>binsize</em>.  Thus X will fall in a specific bin
 from 1 to N, say the Mth bin.  If it falls on a boundary between 2
 bins, it is considered to be in the higher of the 2 bins.  Each bin is
-assigned a color from the E entries.  If E < N, then the colors are
+assigned a color from the E entries.  If E &lt; N, then the colors are
 repeated.  For example if 2 entries with colors red and green are
 specified, then the odd numbered bins will be red and the even bins
 green.  The color of the atom is the color of its bin.  Note that the
 sequential color map is really a shorthand way of defining a discrete
-color map without having to specify where all the bin boundaries are.
-</P>
-<P>Here is an example of using a sequential color map to color all the
+color map without having to specify where all the bin boundaries are.</p>
+<p>Here is an example of using a sequential color map to color all the
 atoms in individual molecules with a different color.  See the
 examples/pour/in.pour.2d.molecule input script for an example of how
-this is used.
-</P>
-<PRE>variable        colors string &
-                "red green blue yellow white &
-                purple pink orange lime gray"
-variable	mol atom mol%10
-dump		1 all image 250 image.*.jpg v_mol type &
-		zoom 1.6 adiam 1.5
-dump_modify	1 pad 5 amap 0 10 sa 1 10 ${colors} 
-</PRE>
-<P>In this case, 10 colors are defined, and molecule IDs are
-mapped to one of the colors, even if there are 1000s of molecules.
-</P>
-<HR>
-
-<P>The <I>backcolor</I> sets the background color of the images.  The color
+this is used.</p>
+<div class="highlight-python"><div class="highlight"><pre>variable        colors string &amp;
+                &quot;red green blue yellow white &amp;
+                purple pink orange lime gray&quot;
+variable     mol atom mol%10
+dump         1 all image 250 image.*.jpg v_mol type &amp;
+             zoom 1.6 adiam 1.5
+dump_modify  1 pad 5 amap 0 10 sa 1 10 ${colors}
+</pre></div>
+</div>
+<p>In this case, 10 colors are defined, and molecule IDs are
+mapped to one of the colors, even if there are 1000s of molecules.</p>
+<hr class="docutils" />
+<p>The <em>backcolor</em> sets the background color of the images.  The color
 name can be any of the 140 pre-defined colors (see below) or a color
-name defined by the dump_modify color option.
-</P>
-<HR>
-
-<P>The <I>bcolor</I> keyword can be used with the <A HREF = "dump_image.html">dump image</A>
-command, with its <I>bond</I> keyword, when its color setting is <I>type</I>, to
-set the color that bonds of each type will be drawn in the image.
-</P>
-<P>The specified <I>type</I> should be an integer from 1 to Nbondtypes = the
+name defined by the dump_modify color option.</p>
+<hr class="docutils" />
+<p>The <em>bcolor</em> keyword can be used with the <a class="reference internal" href="dump_image.html"><em>dump image</em></a>
+command, with its <em>bond</em> keyword, when its color setting is <em>type</em>, to
+set the color that bonds of each type will be drawn in the image.</p>
+<p>The specified <em>type</em> should be an integer from 1 to Nbondtypes = the
 number of bond types.  A wildcard asterisk can be used in place of or
-in conjunction with the <I>type</I> argument to specify a range of bond
-types.  This takes the form "*" or "*n" or "n*" or "m*n".  If N = the
+in conjunction with the <em>type</em> argument to specify a range of bond
+types.  This takes the form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N = the
 number of bond types, then an asterisk with no numeric values means
 all types from 1 to N.  A leading asterisk means all types from 1 to n
 (inclusive).  A trailing asterisk means all types from n to N
 (inclusive).  A middle asterisk means all types from m to n
-(inclusive).
-</P>
-<P>The specified <I>color</I> can be a single color which is any of the 140
+(inclusive).</p>
+<p>The specified <em>color</em> can be a single color which is any of the 140
 pre-defined colors (see below) or a color name defined by the
 dump_modify color option.  Or it can be two or more colors separated
-by a "/" character, e.g. red/green/blue.  In the former case, that
+by a &#8220;/&#8221; character, e.g. red/green/blue.  In the former case, that
 color is assigned to all the specified bond types.  In the latter
 case, the list of colors are assigned in a round-robin fashion to each
-of the specified bond types.
-</P>
-<HR>
-
-<P>The <I>bdiam</I> keyword can be used with the <A HREF = "dump_image.html">dump image</A>
-command, with its <I>bond</I> keyword, when its diam setting is <I>type</I>, to
+of the specified bond types.</p>
+<hr class="docutils" />
+<p>The <em>bdiam</em> keyword can be used with the <a class="reference internal" href="dump_image.html"><em>dump image</em></a>
+command, with its <em>bond</em> keyword, when its diam setting is <em>type</em>, to
 set the diameter that bonds of each type will be drawn in the image.
-The specified <I>type</I> should be an integer from 1 to Nbondtypes.  As
-with the <I>bcolor</I> keyword, a wildcard asterisk can be used as part of
-the <I>type</I> argument to specify a range of bond types.  The specified
-<I>diam</I> is the size in whatever distance <A HREF = "units.html">units</A> you are
-using, e.g. Angstroms.
-</P>
-<HR>
-
-<P>The <I>bitrate</I> keyword can be used with the <A HREF = "dump_image.html">dump
-movie</A> command to define the size of the resulting
+The specified <em>type</em> should be an integer from 1 to Nbondtypes.  As
+with the <em>bcolor</em> keyword, a wildcard asterisk can be used as part of
+the <em>type</em> argument to specify a range of bond types.  The specified
+<em>diam</em> is the size in whatever distance <a class="reference internal" href="units.html"><em>units</em></a> you are
+using, e.g. Angstroms.</p>
+<hr class="docutils" />
+<p>The <em>bitrate</em> keyword can be used with the <a class="reference internal" href="dump_image.html"><em>dump movie</em></a> command to define the size of the resulting
 movie file and its quality via setting how many kbits per second are
 to be used for the movie file. Higher bitrates require less
 compression and will result in higher quality movies.  The quality is
 also determined by the compression format and encoder.  The default
 setting is 2000 kbit/s, which will result in average quality with
-older compression formats.
-</P>
-<P>IMPORTANT NOTE: Not all movie file formats supported by dump movie
-allow the bitrate to be set.  If not, the setting is silently ignored.
-</P>
-<HR>
-
-<P>The <I>boxcolor</I> keyword sets the color of the simulation box drawn
+older compression formats.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Not all movie file formats supported by dump movie
+allow the bitrate to be set.  If not, the setting is silently ignored.</p>
+</div>
+<hr class="docutils" />
+<p>The <em>boxcolor</em> keyword sets the color of the simulation box drawn
 around the atoms in each image as well as the color of processor
-sub-domain boundaries.  See the "dump image box" command for how to
-specify that a box be drawn via the <I>box</I> keyword, and the sub-domain
-boundaries via the <I>subbox</I> keyword.  The color name can be any of the
+sub-domain boundaries.  See the &#8220;dump image box&#8221; command for how to
+specify that a box be drawn via the <em>box</em> keyword, and the sub-domain
+boundaries via the <em>subbox</em> keyword.  The color name can be any of the
 140 pre-defined colors (see below) or a color name defined by the
-dump_modify color option.
-</P>
-<HR>
-
-<P>The <I>color</I> keyword allows definition of a new color name, in addition
+dump_modify color option.</p>
+<hr class="docutils" />
+<p>The <em>color</em> keyword allows definition of a new color name, in addition
 to the 140-predefined colors (see below), and associates 3
 red/green/blue RGB values with that color name.  The color name can
 then be used with any other dump_modify keyword that takes a color
 name as a value.  The RGB values should each be floating point values
-between 0.0 and 1.0 inclusive.
-</P>
-<P>When a color name is converted to RGB values, the user-defined color
+between 0.0 and 1.0 inclusive.</p>
+<p>When a color name is converted to RGB values, the user-defined color
 names are searched first, then the 140 pre-defined color names.  This
-means you can also use the <I>color</I> keyword to overwrite one of the
-pre-defined color names with new RBG values.
-</P>
-<HR>
-
-<P>The <I>framerate</I> keyword can be used with the <A HREF = "dump_image.html">dump
-movie</A> command to define the duration of the resulting
-movie file.  Movie files written by the dump <I>movie</I> command have a
+means you can also use the <em>color</em> keyword to overwrite one of the
+pre-defined color names with new RBG values.</p>
+<hr class="docutils" />
+<p>The <em>framerate</em> keyword can be used with the <a class="reference internal" href="dump_image.html"><em>dump movie</em></a> command to define the duration of the resulting
+movie file.  Movie files written by the dump <em>movie</em> command have a
 default frame rate of 24 frames per second and the images generated
 will be converted at that rate.  Thus a sequence of 1000 dump images
 will result in a movie of about 42 seconds.  To make a movie run
@@ -711,107 +731,315 @@ longer you can either generate images more frequently or lower the
 frame rate.  To speed a movie up, you can do the inverse.  Using a
 frame rate higher than 24 is not recommended, as it will result in
 simply dropping the rendered images. It is more efficient to dump
-images less frequently.
-</P>
-<HR>
-
-<HR>
-
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dump.html">dump</A>, <A HREF = "dump_image.html">dump image</A>, <A HREF = "undump.html">undump</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are
-</P>
-<UL><LI>append = no
-<LI>buffer = yes for dump styles <I>atom</I>, <I>custom</I>, <I>loca</I>, and <I>xyz</I>
-<LI>element = "C" for every atom type
-<LI>every = whatever it was set to via the <A HREF = "dump.html">dump</A> command
-<LI>fileper = # of processors
-<LI>first = no
-<LI>flush = yes
-<LI>format = %d and %g for each integer or floating point value
-<LI>image = no
-<LI>label = ENTRIES
-<LI>nfile = 1
-<LI>pad = 0
-<LI>precision = 1000
-<LI>region = none
-<LI>scale = yes
-<LI>sort = off for dump styles <I>atom</I>, <I>custom</I>, <I>cfg</I>, and <I>local</I>
-<LI>sort = id for dump styles <I>dcd</I>, <I>xtc</I>, and <I>xyz</I>
-<LI>thresh = none
-<LI>unwrap = no 
-</UL>
-<UL><LI>acolor = * red/green/blue/yellow/aqua/cyan
-<LI>adiam = * 1.0
-<LI>amap = min max cf 0.0 2 min blue max red
-<LI>backcolor = black
-<LI>bcolor = * red/green/blue/yellow/aqua/cyan
-<LI>bdiam = * 0.5
-<LI>bitrate = 2000
-<LI>boxcolor = yellow
-<LI>color = 140 color names are pre-defined as listed below
-<LI>framerate = 24 
-</UL>
-<HR>
-
-<P>These are the standard 109 element names that LAMMPS pre-defines for
-use with the <A HREF = "dump_image.html">dump image</A> and dump_modify commands.
-</P>
-<UL><LI>1-10 = "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne"
-<LI>11-20 = "Na", "Mg", "Al", "Si", "P", "S", "Cl", "Ar", "K", "Ca"
-<LI>21-30 = "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn"
-<LI>31-40 = "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr"
-<LI>41-50 = "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn"
-<LI>51-60 = "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd"
-<LI>61-70 = "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb"
-<LI>71-80 = "Lu", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", "Hg"
-<LI>81-90 = "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th"
-<LI>91-100 = "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm"
-<LI>101-109 = "Md", "No", "Lr", "Rf", "Db", "Sg", "Bh", "Hs", "Mt" 
-</UL>
-<HR>
-
-<P>These are the 140 colors that LAMMPS pre-defines for use with the
-<A HREF = "dump_image.html">dump image</A> and dump_modify commands.  Additional
+images less frequently.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dump.html"><em>dump</em></a>, <a class="reference internal" href="dump_image.html"><em>dump image</em></a>, <a class="reference internal" href="undump.html"><em>undump</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are</p>
+<ul class="simple">
+<li>append = no</li>
+<li>buffer = yes for dump styles <em>atom</em>, <em>custom</em>, <em>loca</em>, and <em>xyz</em></li>
+<li>element = &#8220;C&#8221; for every atom type</li>
+<li>every = whatever it was set to via the <a class="reference internal" href="dump.html"><em>dump</em></a> command</li>
+<li>fileper = # of processors</li>
+<li>first = no</li>
+<li>flush = yes</li>
+<li>format = %d and %g for each integer or floating point value</li>
+<li>image = no</li>
+<li>label = ENTRIES</li>
+<li>nfile = 1</li>
+<li>pad = 0</li>
+<li>precision = 1000</li>
+<li>region = none</li>
+<li>scale = yes</li>
+<li>sort = off for dump styles <em>atom</em>, <em>custom</em>, <em>cfg</em>, and <em>local</em></li>
+<li>sort = id for dump styles <em>dcd</em>, <em>xtc</em>, and <em>xyz</em></li>
+<li>thresh = none</li>
+<li>unwrap = no</li>
+<li>acolor = * red/green/blue/yellow/aqua/cyan</li>
+<li>adiam = * 1.0</li>
+<li>amap = min max cf 0.0 2 min blue max red</li>
+<li>backcolor = black</li>
+<li>bcolor = * red/green/blue/yellow/aqua/cyan</li>
+<li>bdiam = * 0.5</li>
+<li>bitrate = 2000</li>
+<li>boxcolor = yellow</li>
+<li>color = 140 color names are pre-defined as listed below</li>
+<li>framerate = 24</li>
+</ul>
+<hr class="docutils" />
+<p>These are the standard 109 element names that LAMMPS pre-defines for
+use with the <a class="reference internal" href="dump_image.html"><em>dump image</em></a> and dump_modify commands.</p>
+<ul class="simple">
+<li>1-10 = &#8220;H&#8221;, &#8220;He&#8221;, &#8220;Li&#8221;, &#8220;Be&#8221;, &#8220;B&#8221;, &#8220;C&#8221;, &#8220;N&#8221;, &#8220;O&#8221;, &#8220;F&#8221;, &#8220;Ne&#8221;</li>
+<li>11-20 = &#8220;Na&#8221;, &#8220;Mg&#8221;, &#8220;Al&#8221;, &#8220;Si&#8221;, &#8220;P&#8221;, &#8220;S&#8221;, &#8220;Cl&#8221;, &#8220;Ar&#8221;, &#8220;K&#8221;, &#8220;Ca&#8221;</li>
+<li>21-30 = &#8220;Sc&#8221;, &#8220;Ti&#8221;, &#8220;V&#8221;, &#8220;Cr&#8221;, &#8220;Mn&#8221;, &#8220;Fe&#8221;, &#8220;Co&#8221;, &#8220;Ni&#8221;, &#8220;Cu&#8221;, &#8220;Zn&#8221;</li>
+<li>31-40 = &#8220;Ga&#8221;, &#8220;Ge&#8221;, &#8220;As&#8221;, &#8220;Se&#8221;, &#8220;Br&#8221;, &#8220;Kr&#8221;, &#8220;Rb&#8221;, &#8220;Sr&#8221;, &#8220;Y&#8221;, &#8220;Zr&#8221;</li>
+<li>41-50 = &#8220;Nb&#8221;, &#8220;Mo&#8221;, &#8220;Tc&#8221;, &#8220;Ru&#8221;, &#8220;Rh&#8221;, &#8220;Pd&#8221;, &#8220;Ag&#8221;, &#8220;Cd&#8221;, &#8220;In&#8221;, &#8220;Sn&#8221;</li>
+<li>51-60 = &#8220;Sb&#8221;, &#8220;Te&#8221;, &#8220;I&#8221;, &#8220;Xe&#8221;, &#8220;Cs&#8221;, &#8220;Ba&#8221;, &#8220;La&#8221;, &#8220;Ce&#8221;, &#8220;Pr&#8221;, &#8220;Nd&#8221;</li>
+<li>61-70 = &#8220;Pm&#8221;, &#8220;Sm&#8221;, &#8220;Eu&#8221;, &#8220;Gd&#8221;, &#8220;Tb&#8221;, &#8220;Dy&#8221;, &#8220;Ho&#8221;, &#8220;Er&#8221;, &#8220;Tm&#8221;, &#8220;Yb&#8221;</li>
+<li>71-80 = &#8220;Lu&#8221;, &#8220;Hf&#8221;, &#8220;Ta&#8221;, &#8220;W&#8221;, &#8220;Re&#8221;, &#8220;Os&#8221;, &#8220;Ir&#8221;, &#8220;Pt&#8221;, &#8220;Au&#8221;, &#8220;Hg&#8221;</li>
+<li>81-90 = &#8220;Tl&#8221;, &#8220;Pb&#8221;, &#8220;Bi&#8221;, &#8220;Po&#8221;, &#8220;At&#8221;, &#8220;Rn&#8221;, &#8220;Fr&#8221;, &#8220;Ra&#8221;, &#8220;Ac&#8221;, &#8220;Th&#8221;</li>
+<li>91-100 = &#8220;Pa&#8221;, &#8220;U&#8221;, &#8220;Np&#8221;, &#8220;Pu&#8221;, &#8220;Am&#8221;, &#8220;Cm&#8221;, &#8220;Bk&#8221;, &#8220;Cf&#8221;, &#8220;Es&#8221;, &#8220;Fm&#8221;</li>
+<li>101-109 = &#8220;Md&#8221;, &#8220;No&#8221;, &#8220;Lr&#8221;, &#8220;Rf&#8221;, &#8220;Db&#8221;, &#8220;Sg&#8221;, &#8220;Bh&#8221;, &#8220;Hs&#8221;, &#8220;Mt&#8221;</li>
+</ul>
+<hr class="docutils" />
+<p>These are the 140 colors that LAMMPS pre-defines for use with the
+<a class="reference internal" href="dump_image.html"><em>dump image</em></a> and dump_modify commands.  Additional
 colors can be defined with the dump_modify color command.  The 3
 numbers listed for each name are the RGB (red/green/blue) values.
-Divide each value by 255 to get the equivalent 0.0 to 1.0 value.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD >aliceblue = 240, 248, 255 </TD><TD >antiquewhite = 250, 235, 215 </TD><TD >aqua = 0, 255, 255 </TD><TD >aquamarine = 127, 255, 212 </TD><TD >azure = 240, 255, 255 </TD></TR>
-<TR><TD >beige = 245, 245, 220 </TD><TD >bisque = 255, 228, 196 </TD><TD >black = 0, 0, 0 </TD><TD >blanchedalmond = 255, 255, 205 </TD><TD >blue = 0, 0, 255 </TD></TR>
-<TR><TD >blueviolet = 138, 43, 226 </TD><TD >brown = 165, 42, 42 </TD><TD >burlywood = 222, 184, 135 </TD><TD >cadetblue = 95, 158, 160 </TD><TD >chartreuse = 127, 255, 0 </TD></TR>
-<TR><TD >chocolate = 210, 105, 30 </TD><TD >coral = 255, 127, 80 </TD><TD >cornflowerblue = 100, 149, 237 </TD><TD >cornsilk = 255, 248, 220 </TD><TD >crimson = 220, 20, 60 </TD></TR>
-<TR><TD >cyan = 0, 255, 255 </TD><TD >darkblue = 0, 0, 139 </TD><TD >darkcyan = 0, 139, 139 </TD><TD >darkgoldenrod = 184, 134, 11 </TD><TD >darkgray = 169, 169, 169 </TD></TR>
-<TR><TD >darkgreen = 0, 100, 0 </TD><TD >darkkhaki = 189, 183, 107 </TD><TD >darkmagenta = 139, 0, 139 </TD><TD >darkolivegreen = 85, 107, 47 </TD><TD >darkorange = 255, 140, 0 </TD></TR>
-<TR><TD >darkorchid = 153, 50, 204 </TD><TD >darkred = 139, 0, 0 </TD><TD >darksalmon = 233, 150, 122 </TD><TD >darkseagreen = 143, 188, 143 </TD><TD >darkslateblue = 72, 61, 139 </TD></TR>
-<TR><TD >darkslategray = 47, 79, 79 </TD><TD >darkturquoise = 0, 206, 209 </TD><TD >darkviolet = 148, 0, 211 </TD><TD >deeppink = 255, 20, 147 </TD><TD >deepskyblue = 0, 191, 255 </TD></TR>
-<TR><TD >dimgray = 105, 105, 105 </TD><TD >dodgerblue = 30, 144, 255 </TD><TD >firebrick = 178, 34, 34 </TD><TD >floralwhite = 255, 250, 240 </TD><TD >forestgreen = 34, 139, 34 </TD></TR>
-<TR><TD >fuchsia = 255, 0, 255 </TD><TD >gainsboro = 220, 220, 220 </TD><TD >ghostwhite = 248, 248, 255 </TD><TD >gold = 255, 215, 0 </TD><TD >goldenrod = 218, 165, 32 </TD></TR>
-<TR><TD >gray = 128, 128, 128 </TD><TD >green = 0, 128, 0 </TD><TD >greenyellow = 173, 255, 47 </TD><TD >honeydew = 240, 255, 240 </TD><TD >hotpink = 255, 105, 180 </TD></TR>
-<TR><TD >indianred = 205, 92, 92 </TD><TD >indigo = 75, 0, 130 </TD><TD >ivory = 255, 240, 240 </TD><TD >khaki = 240, 230, 140 </TD><TD >lavender = 230, 230, 250 </TD></TR>
-<TR><TD >lavenderblush = 255, 240, 245 </TD><TD >lawngreen = 124, 252, 0 </TD><TD >lemonchiffon = 255, 250, 205 </TD><TD >lightblue = 173, 216, 230 </TD><TD >lightcoral = 240, 128, 128 </TD></TR>
-<TR><TD >lightcyan = 224, 255, 255 </TD><TD >lightgoldenrodyellow = 250, 250, 210 </TD><TD >lightgreen = 144, 238, 144 </TD><TD >lightgrey = 211, 211, 211 </TD><TD >lightpink = 255, 182, 193 </TD></TR>
-<TR><TD >lightsalmon = 255, 160, 122 </TD><TD >lightseagreen = 32, 178, 170 </TD><TD >lightskyblue = 135, 206, 250 </TD><TD >lightslategray = 119, 136, 153 </TD><TD >lightsteelblue = 176, 196, 222 </TD></TR>
-<TR><TD >lightyellow = 255, 255, 224 </TD><TD >lime = 0, 255, 0 </TD><TD >limegreen = 50, 205, 50 </TD><TD >linen = 250, 240, 230 </TD><TD >magenta = 255, 0, 255 </TD></TR>
-<TR><TD >maroon = 128, 0, 0 </TD><TD >mediumaquamarine = 102, 205, 170 </TD><TD >mediumblue = 0, 0, 205 </TD><TD >mediumorchid = 186, 85, 211 </TD><TD >mediumpurple = 147, 112, 219 </TD></TR>
-<TR><TD >mediumseagreen = 60, 179, 113 </TD><TD >mediumslateblue = 123, 104, 238 </TD><TD >mediumspringgreen = 0, 250, 154 </TD><TD >mediumturquoise = 72, 209, 204 </TD><TD >mediumvioletred = 199, 21, 133 </TD></TR>
-<TR><TD >midnightblue = 25, 25, 112 </TD><TD >mintcream = 245, 255, 250 </TD><TD >mistyrose = 255, 228, 225 </TD><TD >moccasin = 255, 228, 181 </TD><TD >navajowhite = 255, 222, 173 </TD></TR>
-<TR><TD >navy = 0, 0, 128 </TD><TD >oldlace = 253, 245, 230 </TD><TD >olive = 128, 128, 0 </TD><TD >olivedrab = 107, 142, 35 </TD><TD >orange = 255, 165, 0 </TD></TR>
-<TR><TD >orangered = 255, 69, 0 </TD><TD >orchid = 218, 112, 214 </TD><TD >palegoldenrod = 238, 232, 170 </TD><TD >palegreen = 152, 251, 152 </TD><TD >paleturquoise = 175, 238, 238 </TD></TR>
-<TR><TD >palevioletred = 219, 112, 147 </TD><TD >papayawhip = 255, 239, 213 </TD><TD >peachpuff = 255, 239, 213 </TD><TD >peru = 205, 133, 63 </TD><TD >pink = 255, 192, 203 </TD></TR>
-<TR><TD >plum = 221, 160, 221 </TD><TD >powderblue = 176, 224, 230 </TD><TD >purple = 128, 0, 128 </TD><TD >red = 255, 0, 0 </TD><TD >rosybrown = 188, 143, 143 </TD></TR>
-<TR><TD >royalblue = 65, 105, 225 </TD><TD >saddlebrown = 139, 69, 19 </TD><TD >salmon = 250, 128, 114 </TD><TD >sandybrown = 244, 164, 96 </TD><TD >seagreen = 46, 139, 87 </TD></TR>
-<TR><TD >seashell = 255, 245, 238 </TD><TD >sienna = 160, 82, 45 </TD><TD >silver = 192, 192, 192 </TD><TD >skyblue = 135, 206, 235 </TD><TD >slateblue = 106, 90, 205 </TD></TR>
-<TR><TD >slategray = 112, 128, 144 </TD><TD >snow = 255, 250, 250 </TD><TD >springgreen = 0, 255, 127 </TD><TD >steelblue = 70, 130, 180 </TD><TD >tan = 210, 180, 140 </TD></TR>
-<TR><TD >teal = 0, 128, 128 </TD><TD >thistle = 216, 191, 216 </TD><TD >tomato = 253, 99, 71 </TD><TD >turquoise = 64, 224, 208 </TD><TD >violet = 238, 130, 238 </TD></TR>
-<TR><TD >wheat = 245, 222, 179 </TD><TD >white = 255, 255, 255 </TD><TD >whitesmoke = 245, 245, 245 </TD><TD >yellow = 255, 255, 0 </TD><TD >yellowgreen = 154, 205, 50 
-</TD></TR></TABLE></DIV>
+Divide each value by 255 to get the equivalent 0.0 to 1.0 value.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="19%" />
+<col width="23%" />
+<col width="20%" />
+<col width="19%" />
+<col width="19%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>aliceblue = 240, 248, 255</td>
+<td>antiquewhite = 250, 235, 215</td>
+<td>aqua = 0, 255, 255</td>
+<td>aquamarine = 127, 255, 212</td>
+<td>azure = 240, 255, 255</td>
+</tr>
+<tr class="row-even"><td>beige = 245, 245, 220</td>
+<td>bisque = 255, 228, 196</td>
+<td>black = 0, 0, 0</td>
+<td>blanchedalmond = 255, 255, 205</td>
+<td>blue = 0, 0, 255</td>
+</tr>
+<tr class="row-odd"><td>blueviolet = 138, 43, 226</td>
+<td>brown = 165, 42, 42</td>
+<td>burlywood = 222, 184, 135</td>
+<td>cadetblue = 95, 158, 160</td>
+<td>chartreuse = 127, 255, 0</td>
+</tr>
+<tr class="row-even"><td>chocolate = 210, 105, 30</td>
+<td>coral = 255, 127, 80</td>
+<td>cornflowerblue = 100, 149, 237</td>
+<td>cornsilk = 255, 248, 220</td>
+<td>crimson = 220, 20, 60</td>
+</tr>
+<tr class="row-odd"><td>cyan = 0, 255, 255</td>
+<td>darkblue = 0, 0, 139</td>
+<td>darkcyan = 0, 139, 139</td>
+<td>darkgoldenrod = 184, 134, 11</td>
+<td>darkgray = 169, 169, 169</td>
+</tr>
+<tr class="row-even"><td>darkgreen = 0, 100, 0</td>
+<td>darkkhaki = 189, 183, 107</td>
+<td>darkmagenta = 139, 0, 139</td>
+<td>darkolivegreen = 85, 107, 47</td>
+<td>darkorange = 255, 140, 0</td>
+</tr>
+<tr class="row-odd"><td>darkorchid = 153, 50, 204</td>
+<td>darkred = 139, 0, 0</td>
+<td>darksalmon = 233, 150, 122</td>
+<td>darkseagreen = 143, 188, 143</td>
+<td>darkslateblue = 72, 61, 139</td>
+</tr>
+<tr class="row-even"><td>darkslategray = 47, 79, 79</td>
+<td>darkturquoise = 0, 206, 209</td>
+<td>darkviolet = 148, 0, 211</td>
+<td>deeppink = 255, 20, 147</td>
+<td>deepskyblue = 0, 191, 255</td>
+</tr>
+<tr class="row-odd"><td>dimgray = 105, 105, 105</td>
+<td>dodgerblue = 30, 144, 255</td>
+<td>firebrick = 178, 34, 34</td>
+<td>floralwhite = 255, 250, 240</td>
+<td>forestgreen = 34, 139, 34</td>
+</tr>
+<tr class="row-even"><td>fuchsia = 255, 0, 255</td>
+<td>gainsboro = 220, 220, 220</td>
+<td>ghostwhite = 248, 248, 255</td>
+<td>gold = 255, 215, 0</td>
+<td>goldenrod = 218, 165, 32</td>
+</tr>
+<tr class="row-odd"><td>gray = 128, 128, 128</td>
+<td>green = 0, 128, 0</td>
+<td>greenyellow = 173, 255, 47</td>
+<td>honeydew = 240, 255, 240</td>
+<td>hotpink = 255, 105, 180</td>
+</tr>
+<tr class="row-even"><td>indianred = 205, 92, 92</td>
+<td>indigo = 75, 0, 130</td>
+<td>ivory = 255, 240, 240</td>
+<td>khaki = 240, 230, 140</td>
+<td>lavender = 230, 230, 250</td>
+</tr>
+<tr class="row-odd"><td>lavenderblush = 255, 240, 245</td>
+<td>lawngreen = 124, 252, 0</td>
+<td>lemonchiffon = 255, 250, 205</td>
+<td>lightblue = 173, 216, 230</td>
+<td>lightcoral = 240, 128, 128</td>
+</tr>
+<tr class="row-even"><td>lightcyan = 224, 255, 255</td>
+<td>lightgoldenrodyellow = 250, 250, 210</td>
+<td>lightgreen = 144, 238, 144</td>
+<td>lightgrey = 211, 211, 211</td>
+<td>lightpink = 255, 182, 193</td>
+</tr>
+<tr class="row-odd"><td>lightsalmon = 255, 160, 122</td>
+<td>lightseagreen = 32, 178, 170</td>
+<td>lightskyblue = 135, 206, 250</td>
+<td>lightslategray = 119, 136, 153</td>
+<td>lightsteelblue = 176, 196, 222</td>
+</tr>
+<tr class="row-even"><td>lightyellow = 255, 255, 224</td>
+<td>lime = 0, 255, 0</td>
+<td>limegreen = 50, 205, 50</td>
+<td>linen = 250, 240, 230</td>
+<td>magenta = 255, 0, 255</td>
+</tr>
+<tr class="row-odd"><td>maroon = 128, 0, 0</td>
+<td>mediumaquamarine = 102, 205, 170</td>
+<td>mediumblue = 0, 0, 205</td>
+<td>mediumorchid = 186, 85, 211</td>
+<td>mediumpurple = 147, 112, 219</td>
+</tr>
+<tr class="row-even"><td>mediumseagreen = 60, 179, 113</td>
+<td>mediumslateblue = 123, 104, 238</td>
+<td>mediumspringgreen = 0, 250, 154</td>
+<td>mediumturquoise = 72, 209, 204</td>
+<td>mediumvioletred = 199, 21, 133</td>
+</tr>
+<tr class="row-odd"><td>midnightblue = 25, 25, 112</td>
+<td>mintcream = 245, 255, 250</td>
+<td>mistyrose = 255, 228, 225</td>
+<td>moccasin = 255, 228, 181</td>
+<td>navajowhite = 255, 222, 173</td>
+</tr>
+<tr class="row-even"><td>navy = 0, 0, 128</td>
+<td>oldlace = 253, 245, 230</td>
+<td>olive = 128, 128, 0</td>
+<td>olivedrab = 107, 142, 35</td>
+<td>orange = 255, 165, 0</td>
+</tr>
+<tr class="row-odd"><td>orangered = 255, 69, 0</td>
+<td>orchid = 218, 112, 214</td>
+<td>palegoldenrod = 238, 232, 170</td>
+<td>palegreen = 152, 251, 152</td>
+<td>paleturquoise = 175, 238, 238</td>
+</tr>
+<tr class="row-even"><td>palevioletred = 219, 112, 147</td>
+<td>papayawhip = 255, 239, 213</td>
+<td>peachpuff = 255, 239, 213</td>
+<td>peru = 205, 133, 63</td>
+<td>pink = 255, 192, 203</td>
+</tr>
+<tr class="row-odd"><td>plum = 221, 160, 221</td>
+<td>powderblue = 176, 224, 230</td>
+<td>purple = 128, 0, 128</td>
+<td>red = 255, 0, 0</td>
+<td>rosybrown = 188, 143, 143</td>
+</tr>
+<tr class="row-even"><td>royalblue = 65, 105, 225</td>
+<td>saddlebrown = 139, 69, 19</td>
+<td>salmon = 250, 128, 114</td>
+<td>sandybrown = 244, 164, 96</td>
+<td>seagreen = 46, 139, 87</td>
+</tr>
+<tr class="row-odd"><td>seashell = 255, 245, 238</td>
+<td>sienna = 160, 82, 45</td>
+<td>silver = 192, 192, 192</td>
+<td>skyblue = 135, 206, 235</td>
+<td>slateblue = 106, 90, 205</td>
+</tr>
+<tr class="row-even"><td>slategray = 112, 128, 144</td>
+<td>snow = 255, 250, 250</td>
+<td>springgreen = 0, 255, 127</td>
+<td>steelblue = 70, 130, 180</td>
+<td>tan = 210, 180, 140</td>
+</tr>
+<tr class="row-odd"><td>teal = 0, 128, 128</td>
+<td>thistle = 216, 191, 216</td>
+<td>tomato = 253, 99, 71</td>
+<td>turquoise = 64, 224, 208</td>
+<td>violet = 238, 130, 238</td>
+</tr>
+<tr class="row-even"><td>wheat = 245, 222, 179</td>
+<td>white = 255, 255, 255</td>
+<td>whitesmoke = 245, 245, 245</td>
+<td>yellow = 255, 255, 0</td>
+<td>yellowgreen = 154, 205, 50</td>
+</tr>
+</tbody>
+</table>
+</div>
+</div>
 
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\ No newline at end of file
diff --git a/doc/dump_molfile.html b/doc/dump_molfile.html
index 07c3b9f881..7bafe817d0 100644
--- a/doc/dump_molfile.html
+++ b/doc/dump_molfile.html
@@ -1,113 +1,215 @@
-<HTML>
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>dump molfile command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>dump ID group-ID molfile N file format path 
-</PRE>
-<UL><LI>ID = user-assigned name for the dump 
-
-<LI>group-ID = ID of the group of atoms to be imaged 
-
-<LI>molfile = style of dump command (other styles <I>atom</I> or <I>cfg</I> or <I>dcd</I> or <I>xtc</I> or <I>xyz</I> or <I>local</I> or <I>custom</I> are discussed on the <A HREF = "dump.html">dump</A> doc page) 
-
-<LI>N = dump every this many timesteps 
-
-<LI>file = name of file to write to 
-
-<LI>format = file format to be used 
-
-<LI>path = file path with plugins (optional) 
-
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>dump mf1 all molfile 10 melt1.xml hoomd
+      
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+  <ul class="wy-breadcrumbs">
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+      
+    <li>dump molfile command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
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+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="dump-molfile-command">
+<span id="index-0"></span><h1>dump molfile command<a class="headerlink" href="#dump-molfile-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dump ID group-ID molfile N file format path
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID = user-assigned name for the dump</li>
+<li>group-ID = ID of the group of atoms to be imaged</li>
+<li>molfile = style of dump command (other styles <em>atom</em> or <em>cfg</em> or <em>dcd</em> or <em>xtc</em> or <em>xyz</em> or <em>local</em> or <em>custom</em> are discussed on the <a class="reference internal" href="dump.html"><em>dump</em></a> doc page)</li>
+<li>N = dump every this many timesteps</li>
+<li>file = name of file to write to</li>
+<li>format = file format to be used</li>
+<li>path = file path with plugins (optional)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>dump mf1 all molfile 10 melt1.xml hoomd
 dump mf2 all molfile 10 melt2-*.pdb pdb .
-dump mf3 all molfile 50 melt3.xyz xyz .:/home/akohlmey/vmd/plugins/LINUX/molfile 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Dump a snapshot of atom coordinates and selected additional quantities
+dump mf3 all molfile 50 melt3.xyz xyz .:/home/akohlmey/vmd/plugins/LINUX/molfile
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Dump a snapshot of atom coordinates and selected additional quantities
 to one or more files every N timesteps in one of several formats.
 Only information for atoms in the specified group is dumped.  This
 specific dump style uses molfile plugins that are bundled with the
-<A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD</A> molecular visualization and
-analysis program.  See <A HREF = "Section_tools.html#vmd">Section tools</A> of the
+<a class="reference external" href="http://www.ks.uiuc.edu/Research/vmd">VMD</a> molecular visualization and
+analysis program.  See <a class="reference internal" href="Section_tools.html#vmd"><span>Section tools</span></a> of the
 manual and the tools/lmp2vmd/README.txt file for more information
 about support in VMD for reading and visualizing native LAMMPS dump
-files.
-</P>
-<P>Unless the filename contains a * character, the output will be written
+files.</p>
+<p>Unless the filename contains a * character, the output will be written
 to one single file with the specified format. Otherwise there will be
 one file per snapshot and the * will be replaced by the time step number
-when the snapshot is written.
-</P>
-<P>IMPORTANT NOTE: Because periodic boundary conditions are enforced only
+when the snapshot is written.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Because periodic boundary conditions are enforced only
 on timesteps when neighbor lists are rebuilt, the coordinates of an
 atom written to a dump file may be slightly outside the simulation
-box.
-</P>
-<P>The molfile plugin API has a few restrictions that have to be honored
+box.</p>
+</div>
+<p>The molfile plugin API has a few restrictions that have to be honored
 by this dump style: the number of atoms must not change, the atoms
 must be sorted, outside of the coordinates no change in atom properties
-(like type, mass, charge) will be recorded.
-</P>
-<HR>
-
-<P>The <I>format</I> keyword determines what format is used to write out the
+(like type, mass, charge) will be recorded.</p>
+<hr class="docutils" />
+<p>The <em>format</em> keyword determines what format is used to write out the
 dump. For this to work, LAMMPS must be able to find and load a
 compatible molfile plugin that supports this format.  Settings made via
-the <A HREF = "dump_modify.html">dump_modify</A> command can alter per atom properties
-like element names.
-</P>
-<P>The <I>path</I> keyword determines which in directories. This is a "path"
+the <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> command can alter per atom properties
+like element names.</p>
+<p>The <em>path</em> keyword determines which in directories. This is a &#8220;path&#8221;
 like other search paths, i.e. it can contain multiple directories
 separated by a colon (or semi-colon on windows). This keyword is
-optional and default to ".", the current directory.
-</P>
-<P>The <I>unwrap</I> option of the <A HREF = "dump_modify.html">dump_modify</A> command allows
-coordinates to be written "unwrapped" by the image flags for each atom.
+optional and default to &#8221;.&#8221;, the current directory.</p>
+<p>The <em>unwrap</em> option of the <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> command allows
+coordinates to be written &#8220;unwrapped&#8221; by the image flags for each atom.
 Unwrapped means that if the atom has passed through a periodic boundary
 one or more times, the value is printed for what the coordinate would be
 if it had not been wrapped back into the periodic box.  Note that these
 coordinates may thus be far outside the box size stored with the
-snapshot.
-</P>
-<HR>
-
-<P>Dumps are performed on timesteps that are a multiple of N (including
+snapshot.</p>
+<hr class="docutils" />
+<p>Dumps are performed on timesteps that are a multiple of N (including
 timestep 0) and on the last timestep of a minimization if the
 minimization converges.  Note that this means a dump will not be
 performed on the initial timestep after the dump command is invoked,
 if the current timestep is not a multiple of N.  This behavior can be
-changed via the <A HREF = "dump_modify.html">dump_modify first</A> command, which can
+changed via the <a class="reference internal" href="dump_modify.html"><em>dump_modify first</em></a> command, which can
 be useful if the dump command is invoked after a minimization ended on
 an arbitrary timestep.  N can be changed between runs by using the
-<A HREF = "dump_modify.html">dump_modify every</A> command. The <A HREF = "dump_modify.html">dump_modify
-every</A> command also allows a variable to be used to
-determine the sequence of timesteps on which dump files are written.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>The <I>molfile</I> dump style is part of the USER-MOLFILE package.  It is
-only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>Molfile plugins provide a consistent programming interface to read and
+<a class="reference internal" href="dump_modify.html"><em>dump_modify every</em></a> command. The <a class="reference internal" href="dump_modify.html"><em>dump_modify every</em></a> command also allows a variable to be used to
+determine the sequence of timesteps on which dump files are written.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>The <em>molfile</em> dump style is part of the USER-MOLFILE package.  It is
+only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>Molfile plugins provide a consistent programming interface to read and
 write file formats commonly used in molecular simulations. The
 USER-MOLFILE package only provides the interface code, not the plugins.
 These can be obtained from a VMD installation which has to match the
@@ -115,24 +217,89 @@ platform that you are using to compile LAMMPS for. By adding plugins
 to VMD, support for new file formats can be added to LAMMPS (or VMD
 or other programs that use them) without having to recompile the
 application itself.  The plugins are installed in the directory:
-<VMDHOME>/plugins/<VMDARCH>/molfile
-</P>
-<P>NOTE: while the programming interface (API) to the plugins is backward
+&lt;VMDHOME&gt;/plugins/&lt;VMDARCH&gt;/molfile</p>
+<div class="admonition note">
+<p class="first admonition-title">Note</p>
+<p class="last">while the programming interface (API) to the plugins is backward
 compatible, the binary interface (ABI) has been changing over time, so
 it is necessary to compile this package with the plugin header files
 from VMD that match the binary plugins.  These header files in the
-directory: <VMDHOME>/plugins/include For convenience, the package ships
+directory: &lt;VMDHOME&gt;/plugins/include For convenience, the package ships
 with a set of header files that are compatible with VMD 1.9 and 1.9.1
-(June 2012)
-</P>
-<HR>
+(June 2012)</p>
+</div>
+</div>
+<hr class="docutils" />
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dump.html"><em>dump</em></a>, <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a>, <a class="reference internal" href="undump.html"><em>undump</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The default path is &#8221;.&#8221;. All other properties have to be specified.</p>
+</div>
+</div>
 
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dump.html">dump</A>, <A HREF = "dump_modify.html">dump_modify</A>, <A HREF = "undump.html">undump</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The default path is ".". All other properties have to be specified.
-</P>
-</HTML>
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
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+        var DOCUMENTATION_OPTIONS = {
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\ No newline at end of file
diff --git a/doc/echo.html b/doc/echo.html
index 15ca28365e..5f67ae4392 100644
--- a/doc/echo.html
+++ b/doc/echo.html
@@ -1,43 +1,230 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
+  <meta charset="utf-8">
+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
+  <title>echo command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
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+    
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+        
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+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
+    <input type="hidden" name="check_keywords" value="yes" />
+    <input type="hidden" name="area" value="default" />
+  </form>
+</div>
+
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+      </div>
+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>echo command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>echo style 
-</PRE>
-<UL><LI>style = <I>none</I> or <I>screen</I> or <I>log</I> or <I>both</I> 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>echo both
-echo log 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This command determines whether LAMMPS echoes each input script
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>echo command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="echo-command">
+<span id="index-0"></span><h1>echo command<a class="headerlink" href="#echo-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>echo style
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>none</em> or <em>screen</em> or <em>log</em> or <em>both</em></li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>echo both
+echo log
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command determines whether LAMMPS echoes each input script
 command to the screen and/or log file as it is read and processed.  If
 an input script has errors, it can be useful to look at echoed output
-to see the last command processed.
-</P>
-<P>The <A HREF = "Section_start.html#start_5">command-line switch</A> -echo can be used
-in place of this command.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><B>Default:</B>
-</P>
-<PRE>echo log 
-</PRE>
-</HTML>
+to see the last command processed.</p>
+<p>The <a class="reference internal" href="Section_start.html#start-5"><span>command-line switch</span></a> -echo can be used
+in place of this command.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+<p><strong>Related commands:</strong> none</p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>echo log
+</pre></div>
+</div>
+</div>
+</div>
+
+
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diff --git a/doc/fix.html b/doc/fix.html
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+++ b/doc/fix.html
@@ -1,82 +1,195 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID style args 
-</PRE>
-<UL><LI>ID = user-assigned name for the fix
-<LI>group-ID = ID of the group of atoms to apply the fix to
-<LI>style = one of a long list of possible style names (see below)
-<LI>args = arguments used by a particular style 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all nve
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-command">
+<span id="index-0"></span><h1>fix command<a class="headerlink" href="#fix-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID style args
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID = user-assigned name for the fix</li>
+<li>group-ID = ID of the group of atoms to apply the fix to</li>
+<li>style = one of a long list of possible style names (see below)</li>
+<li>args = arguments used by a particular style</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all nve
 fix 3 all nvt temp 300.0 300.0 0.01
-fix mine top setforce 0.0 NULL 0.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Set a fix that will be applied to a group of atoms.  In LAMMPS, a
-"fix" is any operation that is applied to the system during
+fix mine top setforce 0.0 NULL 0.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Set a fix that will be applied to a group of atoms.  In LAMMPS, a
+&#8220;fix&#8221; is any operation that is applied to the system during
 timestepping or minimization.  Examples include updating of atom
 positions and velocities due to time integration, controlling
 temperature, applying constraint forces to atoms, enforcing boundary
 conditions, computing diagnostics, etc.  There are dozens of fixes
-defined in LAMMPS and new ones can be added; see <A HREF = "Section_modify.html">this
-section</A> for a discussion.
-</P>
-<P>Fixes perform their operations at different stages of the timestep.
+defined in LAMMPS and new ones can be added; see <a class="reference internal" href="Section_modify.html"><em>this section</em></a> for a discussion.</p>
+<p>Fixes perform their operations at different stages of the timestep.
 If 2 or more fixes operate at the same stage of the timestep, they are
-invoked in the order they were specified in the input script.
-</P>
-<P>The ID of a fix can only contain alphanumeric characters and
-underscores.
-</P>
-<P>Fixes can be deleted with the <A HREF = "unfix.html">unfix</A> command.
-</P>
-<P>IMPORTANT NOTE: The <A HREF = "unfix.html">unfix</A> command is the only way to turn
+invoked in the order they were specified in the input script.</p>
+<p>The ID of a fix can only contain alphanumeric characters and
+underscores.</p>
+<p>Fixes can be deleted with the <a class="reference internal" href="unfix.html"><em>unfix</em></a> command.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The <a class="reference internal" href="unfix.html"><em>unfix</em></a> command is the only way to turn
 off a fix; simply specifying a new fix with a similar style will not
 turn off the first one.  This is especially important to realize for
-integration fixes.  For example, using a <A HREF = "fix_nve.html">fix nve</A>
-command for a second run after using a <A HREF = "fix_nh.html">fix nvt</A> command
+integration fixes.  For example, using a <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>
+command for a second run after using a <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command
 for the first run, will not cancel out the NVT time integration
-invoked by the "fix nvt" command.  Thus two time integrators would be
-in place!
-</P>
-<P>If you specify a new fix with the same ID and style as an existing
+invoked by the &#8220;fix nvt&#8221; command.  Thus two time integrators would be
+in place!</p>
+</div>
+<p>If you specify a new fix with the same ID and style as an existing
 fix, the old fix is deleted and the new one is created (presumably
-with new settings).  This is the same as if an "unfix" command were
+with new settings).  This is the same as if an &#8220;unfix&#8221; command were
 first performed on the old fix, except that the new fix is kept in the
 same order relative to the existing fixes as the old one originally
 was.  Note that this operation also wipes out any additional changes
-made to the old fix via the <A HREF = "fix_modify.html">fix_modify</A> command.
-</P>
-<P>The <A HREF = "fix_modify.html">fix modify</A> command allows settings for some
-fixes to be reset.  See the doc page for individual fixes for details.
-</P>
-<P>Some fixes store an internal "state" which is written to binary
-restart files via the <A HREF = "restart.html">restart</A> or
-<A HREF = "write_restart.html">write_restart</A> commands.  This allows the fix to
+made to the old fix via the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix modify</em></a> command allows settings for some
+fixes to be reset.  See the doc page for individual fixes for details.</p>
+<p>Some fixes store an internal &#8220;state&#8221; which is written to binary
+restart files via the <a class="reference internal" href="restart.html"><em>restart</em></a> or
+<a class="reference internal" href="write_restart.html"><em>write_restart</em></a> commands.  This allows the fix to
 continue on with its calculations in a restarted simulation.  See the
-<A HREF = "read_restart.html">read_restart</A> command for info on how to re-specify
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for info on how to re-specify
 a fix in an input script that reads a restart file.  See the doc pages
-for individual fixes for info on which ones can be restarted.
-</P>
-<HR>
-
-<P>Some fixes calculate one of three styles of quantities: global,
+for individual fixes for info on which ones can be restarted.</p>
+<hr class="docutils" />
+<p>Some fixes calculate one of three styles of quantities: global,
 per-atom, or local, which can be used by other commands or output as
 described below.  A global quantity is one or more system-wide values,
 e.g. the energy of a wall interacting with particles.  A per-atom
@@ -84,202 +197,257 @@ quantity is one or more values per atom, e.g. the displacement vector
 for each atom since time 0.  Per-atom values are set to 0.0 for atoms
 not in the specified fix group.  Local quantities are calculated by
 each processor based on the atoms it owns, but there may be zero or
-more per atoms.
-</P>
-<P>Note that a single fix may produces either global or per-atom or local
-quantities (or none at all), but never more than one of these.
-</P>
-<P>Global, per-atom, and local quantities each come in three kinds: a
+more per atoms.</p>
+<p>Note that a single fix may produces either global or per-atom or local
+quantities (or none at all), but never more than one of these.</p>
+<p>Global, per-atom, and local quantities each come in three kinds: a
 single scalar value, a vector of values, or a 2d array of values.  The
 doc page for each fix describes the style and kind of values it
 produces, e.g. a per-atom vector.  Some fixes produce more than one
-kind of a single style, e.g. a global scalar and a global vector.
-</P>
-<P>When a fix quantity is accessed, as in many of the output commands
+kind of a single style, e.g. a global scalar and a global vector.</p>
+<p>When a fix quantity is accessed, as in many of the output commands
 discussed below, it can be referenced via the following bracket
-notation, where ID is the ID of the fix:
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD >f_ID </TD><TD > entire scalar, vector, or array</TD></TR>
-<TR><TD >f_ID[I] </TD><TD > one element of vector, one column of array</TD></TR>
-<TR><TD >f_ID[I][J] </TD><TD > one element of array 
-</TD></TR></TABLE></DIV>
-
-<P>In other words, using one bracket reduces the dimension of the
-quantity once (vector -> scalar, array -> vector).  Using two brackets
-reduces the dimension twice (array -> scalar).  Thus a command that
+notation, where ID is the ID of the fix:</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="21%" />
+<col width="79%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>f_ID</td>
+<td>entire scalar, vector, or array</td>
+</tr>
+<tr class="row-even"><td>f_ID[I]</td>
+<td>one element of vector, one column of array</td>
+</tr>
+<tr class="row-odd"><td>f_ID[I][J]</td>
+<td>one element of array</td>
+</tr>
+</tbody>
+</table>
+<p>In other words, using one bracket reduces the dimension of the
+quantity once (vector -&gt; scalar, array -&gt; vector).  Using two brackets
+reduces the dimension twice (array -&gt; scalar).  Thus a command that
 uses scalar fix values as input can also process elements of a vector
-or array.
-</P>
-<P>Note that commands and <A HREF = "variable.html">variables</A> which use fix
+or array.</p>
+<p>Note that commands and <a class="reference internal" href="variable.html"><em>variables</em></a> which use fix
 quantities typically do not allow for all kinds, e.g. a command may
 require a vector of values, not a scalar.  This means there is no
 ambiguity about referring to a fix quantity as f_ID even if it
 produces, for example, both a scalar and vector.  The doc pages for
-various commands explain the details.
-</P>
-<HR>
-
-<P>In LAMMPS, the values generated by a fix can be used in several ways:
-</P>
-<UL><LI>Global values can be output via the <A HREF = "thermo_style.html">thermo_style
-custom</A> or <A HREF = "fix_ave_time.html">fix ave/time</A> command.
-Or the values can be referenced in a <A HREF = "variable.html">variable equal</A> or
-<A HREF = "variable.html">variable atom</A> command. 
-
-<LI>Per-atom values can be output via the <A HREF = "dump.html">dump custom</A> command
-or the <A HREF = "fix_ave_spatial.html">fix ave/spatial</A> command.  Or they can be
-time-averaged via the <A HREF = "fix_ave_atom.html">fix ave/atom</A> command or
-reduced by the <A HREF = "compute_reduce.html">compute reduce</A> command.  Or the
-per-atom values can be referenced in an <A HREF = "variable.html">atom-style
-variable</A>. 
-
-<LI>Local values can be reduced by the <A HREF = "compute_reduce.html">compute
-reduce</A> command, or histogrammed by the <A HREF = "fix_ave_histo.html">fix
-ave/histo</A> command. 
-</UL>
-<P>See this <A HREF = "Section_howto.html#howto_15">howto section</A> for a summary of
-various LAMMPS output options, many of which involve fixes.
-</P>
-<P>The results of fixes that calculate global quantities can be either
-"intensive" or "extensive" values.  Intensive means the value is
+various commands explain the details.</p>
+<hr class="docutils" />
+<p>In LAMMPS, the values generated by a fix can be used in several ways:</p>
+<ul class="simple">
+<li>Global values can be output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> or <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command.
+Or the values can be referenced in a <a class="reference internal" href="variable.html"><em>variable equal</em></a> or
+<a class="reference internal" href="variable.html"><em>variable atom</em></a> command.</li>
+<li>Per-atom values can be output via the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command
+or the <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a> command.  Or they can be
+time-averaged via the <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a> command or
+reduced by the <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> command.  Or the
+per-atom values can be referenced in an <a class="reference internal" href="variable.html"><em>atom-style variable</em></a>.</li>
+<li>Local values can be reduced by the <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> command, or histogrammed by the <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a> command.</li>
+</ul>
+<p>See this <a class="reference internal" href="Section_howto.html#howto-15"><span>howto section</span></a> for a summary of
+various LAMMPS output options, many of which involve fixes.</p>
+<p>The results of fixes that calculate global quantities can be either
+&#8220;intensive&#8221; or &#8220;extensive&#8221; values.  Intensive means the value is
 independent of the number of atoms in the simulation,
 e.g. temperature.  Extensive means the value scales with the number of
 atoms in the simulation, e.g. total rotational kinetic energy.
-<A HREF = "thermo_style.html">Thermodynamic output</A> will normalize extensive
+<a class="reference internal" href="thermo_style.html"><em>Thermodynamic output</em></a> will normalize extensive
 values by the number of atoms in the system, depending on the
-"thermo_modify norm" setting.  It will not normalize intensive values.
+&#8220;thermo_modify norm&#8221; setting.  It will not normalize intensive values.
 If a fix value is accessed in another way, e.g. by a
-<A HREF = "variable.html">variable</A>, you may want to know whether it is an
+<a class="reference internal" href="variable.html"><em>variable</em></a>, you may want to know whether it is an
 intensive or extensive value.  See the doc page for individual fixes
-for further info.
-</P>
-<HR>
-
-<P>Each fix style has its own documentation page which describes its
+for further info.</p>
+<hr class="docutils" />
+<p>Each fix style has its own documentation page which describes its
 arguments and what it does, as listed below.  Here is an alphabetic
 list of fix styles available in LAMMPS.  They are also given in more
-compact form in the fix section of <A HREF = "Section_commands.html#cmd_5">this
-page</A>.
-</P>
-<P>There are also additional fix styles (not listed here) submitted by
+compact form in the fix section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
+<p>There are also additional fix styles (not listed here) submitted by
 users which are included in the LAMMPS distribution.  The list of
 these with links to the individual styles are given in the fix section
-of <A HREF = "Section_commands.html#cmd_5">this page</A>.
-</P>
-<P>There are also additional accelerated fix styles (not listed here)
+of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
+<p>There are also additional accelerated fix styles (not listed here)
 included in the LAMMPS distribution for faster performance on CPUs and
 GPUs.  The list of these with links to the individual styles are given
-in the fix section of <A HREF = "Section_commands.html#cmd_5">this page</A>.
-</P>
-<UL><LI><A HREF = "fix_adapt.html">adapt</A> - change a simulation parameter over time
-<LI><A HREF = "fix_addforce.html">addforce</A> - add a force to each atom
-<LI><A HREF = "fix_append_atoms.html">append/atoms</A> - append atoms to a running simulation
-<LI><A HREF = "fix_aveforce.html">aveforce</A> - add an averaged force to each atom
-<LI><A HREF = "fix_ave_atom.html">ave/atom</A> - compute per-atom time-averaged quantities
-<LI><A HREF = "fix_ave_correlate.html">ave/correlate</A> - compute/output time correlations
-<LI><A HREF = "fix_ave_histo.html">ave/histo</A> - compute/output time-averaged histograms
-<LI><A HREF = "fix_ave_spatial.html">ave/spatial</A> - compute/output time-averaged per-atom quantities by layer
-<LI><A HREF = "fix_ave_time.html">ave/time</A> - compute/output global time-averaged quantities
-<LI><A HREF = "fix_balance.html">balance</A> - perform dynamic load-balancing
-<LI><A HREF = "fix_bond_break.html">bond/break</A> - break bonds on the fly
-<LI><A HREF = "fix_bond_create.html">bond/create</A> - create bonds on the fly
-<LI><A HREF = "fix_bond_swap.html">bond/swap</A> - Monte Carlo bond swapping
-<LI><A HREF = "fix_box_relax.html">box/relax</A> - relax box size during energy minimization
-<LI><A HREF = "fix_deform.html">deform</A> - change the simulation box size/shape
-<LI><A HREF = "fix_deposit.html">deposit</A> - add new atoms above a surface
-<LI><A HREF = "fix_drag.html">drag</A> - drag atoms towards a defined coordinate
-<LI><A HREF = "fix_dt_reset.html">dt/reset</A> - reset the timestep based on velocity, forces
-<LI><A HREF = "fix_efield.html">efield</A> - impose electric field on system
-<LI><A HREF = "fix_enforce2d.html">enforce2d</A> - zero out z-dimension velocity and force
-<LI><A HREF = "fix_evaporate.html">evaporate</A> - remove atoms from simulation periodically
-<LI><A HREF = "fix_external.html">external</A> - callback to an external driver program
-<LI><A HREF = "fix_freeze.html">freeze</A> - freeze atoms in a granular simulation
-<LI><A HREF = "fix_gcmc.html">gcmc</A> - grand canonical insertions/deletions
-<LI><A HREF = "fix_gcmc.html">gld</A> - generalized Langevin dynamics integrator
-<LI><A HREF = "fix_gravity.html">gravity</A> - add gravity to atoms in a granular simulation
-<LI><A HREF = "fix_heat.html">heat</A> - add/subtract momentum-conserving heat
-<LI><A HREF = "fix_indent.html">indent</A> - impose force due to an indenter
-<LI><A HREF = "fix_langevin.html">langevin</A> - Langevin temperature control
-<LI><A HREF = "fix_lineforce.html">lineforce</A> - constrain atoms to move in a line
-<LI><A HREF = "fix_momentum.html">momentum</A> - zero the linear and/or angular momentum of a group of atoms
-<LI><A HREF = "fix_move.html">move</A> - move atoms in a prescribed fashion
-<LI><A HREF = "fix_msst.html">msst</A> - multi-scale shock technique (MSST) integration
-<LI><A HREF = "fix_neb.html">neb</A> - nudged elastic band (NEB) spring forces
-<LI><A HREF = "fix_nh.html">nph</A> - constant NPH time integration via Nose/Hoover
-<LI><A HREF = "fix_nphug.html">nphug</A> - constant-stress Hugoniostat integration
-<LI><A HREF = "fix_nph_asphere.html">nph/asphere</A> - NPH for aspherical particles
-<LI><A HREF = "fix_nph_sphere.html">nph/sphere</A> - NPH for spherical particles
-<LI><A HREF = "fix_nh.html">npt</A> - constant NPT time integration via Nose/Hoover
-<LI><A HREF = "fix_npt_asphere.html">npt/asphere</A> - NPT for aspherical particles
-<LI><A HREF = "fix_npt_sphere.html">npt/sphere</A> - NPT for spherical particles
-<LI><A HREF = "fix_nve.html">nve</A> - constant NVE time integration
-<LI><A HREF = "fix_nve_asphere.html">nve/asphere</A> - NVE for aspherical particles
-<LI><A HREF = "fix_nve_asphere_noforce.html">nve/asphere/noforce</A> - NVE for aspherical particles without forces"
-<LI><A HREF = "fix_nve_body.html">nve/body</A> - NVE for body particles
-<LI><A HREF = "fix_nve_limit.html">nve/limit</A> - NVE with limited step length
-<LI><A HREF = "fix_nve_line.html">nve/line</A> - NVE for line segments
-<LI><A HREF = "fix_nve_noforce.html">nve/noforce</A> - NVE without forces (v only)
-<LI><A HREF = "fix_nve_sphere.html">nve/sphere</A> - NVE for spherical particles
-<LI><A HREF = "fix_nve_tri.html">nve/tri</A> - NVE for triangles
-<LI><A HREF = "fix_nh.html">nvt</A> - constant NVT time integration via Nose/Hoover
-<LI><A HREF = "fix_nvt_asphere.html">nvt/asphere</A> - NVT for aspherical particles
-<LI><A HREF = "fix_nvt_sllod.html">nvt/sllod</A> - NVT for NEMD with SLLOD equations
-<LI><A HREF = "fix_nvt_sphere.html">nvt/sphere</A> - NVT for spherical particles
-<LI><A HREF = "fix_orient_fcc.html">orient/fcc</A> - add grain boundary migration force
-<LI><A HREF = "fix_planeforce.html">planeforce</A> - constrain atoms to move in a plane
-<LI><A HREF = "fix_poems.html">poems</A> - constrain clusters of atoms to move   as coupled rigid bodies
-<LI><A HREF = "fix_pour.html">pour</A> - pour new atoms/molecules into a granular simulation domain
-<LI><A HREF = "fix_press_berendsen.html">press/berendsen</A> - pressure control by      Berendsen barostat
-<LI><A HREF = "fix_print.html">print</A> - print text and variables during a simulation
-<LI><A HREF = "fix_property_atom.html">property/atom</A> - add customized per-atom values
-<LI><A HREF = "fix_qeq_comb.html">qeq/comb</A> - charge equilibration for COMB potential <A HREF = "fix_qeq.html">qeq/dynamic</A> - charge equilibration via dynamic method <A HREF = "fix_qeq.html">qeq/point</A> - charge equilibration via point method <A HREF = "fix_qeq.html">qeq/shielded</A> - charge equilibration via shielded method <A HREF = "fix_qeq.html">qeq/slater</A> - charge equilibration via Slater method <A HREF = "fix_reax_bonds.html">reax/bonds</A> - write out ReaxFF bond information <A HREF = "fix_recenter.html">recenter</A> - constrain the center-of-mass position   of a group of atoms
-<LI><A HREF = "fix_restrain.html">restrain</A> - constrain a bond, angle, dihedral
-<LI><A HREF = "fix_rigid.html">rigid</A> - constrain one or more clusters of atoms to      move as a rigid body with NVE integration
-<LI><A HREF = "fix_rigid.html">rigid/nph</A> - constrain one or more clusters of atoms to      move as a rigid body with NPH integration
-<LI><A HREF = "fix_rigid.html">rigid/npt</A> - constrain one or more clusters of atoms to      move as a rigid body with NPT integration
-<LI><A HREF = "fix_rigid.html">rigid/nve</A> - constrain one or more clusters of atoms to      move as a rigid body with alternate NVE integration
-<LI><A HREF = "fix_rigid.html">rigid/nvt</A> - constrain one or more clusters of atoms to      move as a rigid body with NVT integration
-<LI><A HREF = "fix_rigid.html">rigid/small</A> - constrain many small clusters of atoms to      move as a rigid body with NVE integration
-<LI><A HREF = "fix_setforce.html">setforce</A> - set the force on each atom
-<LI><A HREF = "fix_shake.html">shake</A> - SHAKE constraints on bonds and/or angles
-<LI><A HREF = "fix_spring.html">spring</A> - apply harmonic spring force to group of atoms
-<LI><A HREF = "fix_spring_rg.html">spring/rg</A> - spring on radius of gyration of      group of atoms
-<LI><A HREF = "fix_spring_self.html">spring/self</A> - spring from each atom to its origin
-<LI><A HREF = "fix_srd.html">srd</A> - stochastic rotation dynamics (SRD)
-<LI><A HREF = "fix_store_force.html">store/force</A> - store force on each atom
-<LI><A HREF = "fix_store_state.html">store/state</A> - store attributes for each atom
-<LI><A HREF = "fix_temp_berendsen.html">temp/berendsen</A> - temperature control by      Berendsen thermostat
-<LI><A HREF = "fix_temp_rescale.html">temp/rescale</A> - temperature control by      velocity rescaling
-<LI><A HREF = "fix_thermal_conductivity.html">thermal/conductivity</A> - Muller-Plathe kinetic energy exchange for      thermal conductivity calculation
-<LI><A HREF = "fix_tmd.html">tmd</A> - guide a group of atoms to a new configuration
-<LI><A HREF = "fix_ttm.html">ttm</A> - two-temperature model for electronic/atomic coupling
-<LI><A HREF = "fix_tune_kspace.html">tune/kspace</A> - auto-tune KSpace parameters
-<LI><A HREF = "fix_vector.html">vector</A> - accumulate a global vector every N timesteps
-<LI><A HREF = "fix_viscosity.html">viscosity</A> - Muller-Plathe momentum exchange for      viscosity calculation
-<LI><A HREF = "fix_viscous.html">viscous</A> - viscous damping for granular simulations
-<LI><A HREF = "fix_wall.html">wall/colloid</A> - Lennard-Jones wall interacting with finite-size particles
-<LI><A HREF = "fix_wall_gran.html">wall/gran</A> - frictional wall(s) for granular simulations
-<LI><A HREF = "fix_wall.html">wall/harmonic</A> - harmonic spring wall
-<LI><A HREF = "fix_wall.html">wall/lj1043</A> - Lennard-Jones 10-4-3 wall
-<LI><A HREF = "fix_wall.html">wall/lj126</A> - Lennard-Jones 12-6 wall
-<LI><A HREF = "fix_wall.html">wall/lj93</A> - Lennard-Jones 9-3 wall
-<LI><A HREF = "fix_wall_piston.html">wall/piston</A> - moving reflective piston wall
-<LI><A HREF = "fix_wall_reflect.html">wall/reflect</A> - reflecting wall(s)
-<LI><A HREF = "fix_wall_region.html">wall/region</A> - use region surface as wall
-<LI><A HREF = "fix_wall_srd.html">wall/srd</A> - slip/no-slip wall for SRD particles 
-</UL>
-<P><B>Restrictions:</B>
-</P>
-<P>Some fix styles are part of specific packages.  They are only enabled
-if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-The doc pages for individual fixes tell if it is part of a package.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "unfix.html">unfix</A>, <A HREF = "fix_modify.html">fix_modify</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+in the fix section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
+<ul class="simple">
+<li><a class="reference internal" href="fix_adapt.html"><em>adapt</em></a> - change a simulation parameter over time</li>
+<li><a class="reference internal" href="fix_addforce.html"><em>addforce</em></a> - add a force to each atom</li>
+<li><a class="reference internal" href="fix_append_atoms.html"><em>append/atoms</em></a> - append atoms to a running simulation</li>
+<li><a class="reference internal" href="fix_aveforce.html"><em>aveforce</em></a> - add an averaged force to each atom</li>
+<li><a class="reference internal" href="fix_ave_atom.html"><em>ave/atom</em></a> - compute per-atom time-averaged quantities</li>
+<li><a class="reference internal" href="fix_ave_correlate.html"><em>ave/correlate</em></a> - compute/output time correlations</li>
+<li><a class="reference internal" href="fix_ave_histo.html"><em>ave/histo</em></a> - compute/output time-averaged histograms</li>
+<li><a class="reference internal" href="fix_ave_spatial.html"><em>ave/spatial</em></a> - compute/output time-averaged per-atom quantities by layer</li>
+<li><a class="reference internal" href="fix_ave_time.html"><em>ave/time</em></a> - compute/output global time-averaged quantities</li>
+<li><a class="reference internal" href="fix_balance.html"><em>balance</em></a> - perform dynamic load-balancing</li>
+<li><a class="reference internal" href="fix_bond_break.html"><em>bond/break</em></a> - break bonds on the fly</li>
+<li><a class="reference internal" href="fix_bond_create.html"><em>bond/create</em></a> - create bonds on the fly</li>
+<li><a class="reference internal" href="fix_bond_swap.html"><em>bond/swap</em></a> - Monte Carlo bond swapping</li>
+<li><a class="reference internal" href="fix_box_relax.html"><em>box/relax</em></a> - relax box size during energy minimization</li>
+<li><a class="reference internal" href="fix_deform.html"><em>deform</em></a> - change the simulation box size/shape</li>
+<li><a class="reference internal" href="fix_deposit.html"><em>deposit</em></a> - add new atoms above a surface</li>
+<li><a class="reference internal" href="fix_drag.html"><em>drag</em></a> - drag atoms towards a defined coordinate</li>
+<li><a class="reference internal" href="fix_dt_reset.html"><em>dt/reset</em></a> - reset the timestep based on velocity, forces</li>
+<li><a class="reference internal" href="fix_efield.html"><em>efield</em></a> - impose electric field on system</li>
+<li><a class="reference internal" href="fix_enforce2d.html"><em>enforce2d</em></a> - zero out z-dimension velocity and force</li>
+<li><a class="reference internal" href="fix_evaporate.html"><em>evaporate</em></a> - remove atoms from simulation periodically</li>
+<li><a class="reference internal" href="fix_external.html"><em>external</em></a> - callback to an external driver program</li>
+<li><a class="reference internal" href="fix_freeze.html"><em>freeze</em></a> - freeze atoms in a granular simulation</li>
+<li><a class="reference internal" href="fix_gcmc.html"><em>gcmc</em></a> - grand canonical insertions/deletions</li>
+<li><a class="reference internal" href="fix_gcmc.html"><em>gld</em></a> - generalized Langevin dynamics integrator</li>
+<li><a class="reference internal" href="fix_gravity.html"><em>gravity</em></a> - add gravity to atoms in a granular simulation</li>
+<li><a class="reference internal" href="fix_heat.html"><em>heat</em></a> - add/subtract momentum-conserving heat</li>
+<li><a class="reference internal" href="fix_indent.html"><em>indent</em></a> - impose force due to an indenter</li>
+<li><a class="reference internal" href="fix_langevin.html"><em>langevin</em></a> - Langevin temperature control</li>
+<li><a class="reference internal" href="fix_lineforce.html"><em>lineforce</em></a> - constrain atoms to move in a line</li>
+<li><a class="reference internal" href="fix_momentum.html"><em>momentum</em></a> - zero the linear and/or angular momentum of a group of atoms</li>
+<li><a class="reference internal" href="fix_move.html"><em>move</em></a> - move atoms in a prescribed fashion</li>
+<li><a class="reference internal" href="fix_msst.html"><em>msst</em></a> - multi-scale shock technique (MSST) integration</li>
+<li><a class="reference internal" href="fix_neb.html"><em>neb</em></a> - nudged elastic band (NEB) spring forces</li>
+<li><a class="reference internal" href="fix_nh.html"><em>nph</em></a> - constant NPH time integration via Nose/Hoover</li>
+<li><a class="reference internal" href="fix_nphug.html"><em>nphug</em></a> - constant-stress Hugoniostat integration</li>
+<li><a class="reference internal" href="fix_nph_asphere.html"><em>nph/asphere</em></a> - NPH for aspherical particles</li>
+<li><a class="reference internal" href="fix_nph_sphere.html"><em>nph/sphere</em></a> - NPH for spherical particles</li>
+<li><a class="reference internal" href="fix_nh.html"><em>npt</em></a> - constant NPT time integration via Nose/Hoover</li>
+<li><a class="reference internal" href="fix_npt_asphere.html"><em>npt/asphere</em></a> - NPT for aspherical particles</li>
+<li><a class="reference internal" href="fix_npt_sphere.html"><em>npt/sphere</em></a> - NPT for spherical particles</li>
+<li><a class="reference internal" href="fix_nve.html"><em>nve</em></a> - constant NVE time integration</li>
+<li><a class="reference internal" href="fix_nve_asphere.html"><em>nve/asphere</em></a> - NVE for aspherical particles</li>
+<li><a class="reference internal" href="fix_nve_asphere_noforce.html"><em>nve/asphere/noforce</em></a> - NVE for aspherical particles without forces&#8221;</li>
+<li><a class="reference internal" href="fix_nve_body.html"><em>nve/body</em></a> - NVE for body particles</li>
+<li><a class="reference internal" href="fix_nve_limit.html"><em>nve/limit</em></a> - NVE with limited step length</li>
+<li><a class="reference internal" href="fix_nve_line.html"><em>nve/line</em></a> - NVE for line segments</li>
+<li><a class="reference internal" href="fix_nve_noforce.html"><em>nve/noforce</em></a> - NVE without forces (v only)</li>
+<li><a class="reference internal" href="fix_nve_sphere.html"><em>nve/sphere</em></a> - NVE for spherical particles</li>
+<li><a class="reference internal" href="fix_nve_tri.html"><em>nve/tri</em></a> - NVE for triangles</li>
+<li><a class="reference internal" href="fix_nh.html"><em>nvt</em></a> - constant NVT time integration via Nose/Hoover</li>
+<li><a class="reference internal" href="fix_nvt_asphere.html"><em>nvt/asphere</em></a> - NVT for aspherical particles</li>
+<li><a class="reference internal" href="fix_nvt_sllod.html"><em>nvt/sllod</em></a> - NVT for NEMD with SLLOD equations</li>
+<li><a class="reference internal" href="fix_nvt_sphere.html"><em>nvt/sphere</em></a> - NVT for spherical particles</li>
+<li><a class="reference internal" href="fix_orient_fcc.html"><em>orient/fcc</em></a> - add grain boundary migration force</li>
+<li><a class="reference internal" href="fix_planeforce.html"><em>planeforce</em></a> - constrain atoms to move in a plane</li>
+<li><a class="reference internal" href="fix_poems.html"><em>poems</em></a> - constrain clusters of atoms to move   as coupled rigid bodies</li>
+<li><a class="reference internal" href="fix_pour.html"><em>pour</em></a> - pour new atoms/molecules into a granular simulation domain</li>
+<li><a class="reference internal" href="fix_press_berendsen.html"><em>press/berendsen</em></a> - pressure control by      Berendsen barostat</li>
+<li><a class="reference internal" href="fix_print.html"><em>print</em></a> - print text and variables during a simulation</li>
+<li><a class="reference internal" href="fix_property_atom.html"><em>property/atom</em></a> - add customized per-atom values</li>
+<li><a class="reference internal" href="fix_qeq_comb.html"><em>qeq/comb</em></a> - charge equilibration for COMB potential <a class="reference internal" href="fix_qeq.html"><em>qeq/dynamic</em></a> - charge equilibration via dynamic method <a class="reference internal" href="fix_qeq.html"><em>qeq/point</em></a> - charge equilibration via point method <a class="reference internal" href="fix_qeq.html"><em>qeq/shielded</em></a> - charge equilibration via shielded method <a class="reference internal" href="fix_qeq.html"><em>qeq/slater</em></a> - charge equilibration via Slater method <a class="reference internal" href="fix_reax_bonds.html"><em>reax/bonds</em></a> - write out ReaxFF bond information <a class="reference internal" href="fix_recenter.html"><em>recenter</em></a> - constrain the center-of-mass position   of a group of atoms</li>
+<li><a class="reference internal" href="fix_restrain.html"><em>restrain</em></a> - constrain a bond, angle, dihedral</li>
+<li><a class="reference internal" href="fix_rigid.html"><em>rigid</em></a> - constrain one or more clusters of atoms to      move as a rigid body with NVE integration</li>
+<li><a class="reference internal" href="fix_rigid.html"><em>rigid/nph</em></a> - constrain one or more clusters of atoms to      move as a rigid body with NPH integration</li>
+<li><a class="reference internal" href="fix_rigid.html"><em>rigid/npt</em></a> - constrain one or more clusters of atoms to      move as a rigid body with NPT integration</li>
+<li><a class="reference internal" href="fix_rigid.html"><em>rigid/nve</em></a> - constrain one or more clusters of atoms to      move as a rigid body with alternate NVE integration</li>
+<li><a class="reference internal" href="fix_rigid.html"><em>rigid/nvt</em></a> - constrain one or more clusters of atoms to      move as a rigid body with NVT integration</li>
+<li><a class="reference internal" href="fix_rigid.html"><em>rigid/small</em></a> - constrain many small clusters of atoms to      move as a rigid body with NVE integration</li>
+<li><a class="reference internal" href="fix_setforce.html"><em>setforce</em></a> - set the force on each atom</li>
+<li><a class="reference internal" href="fix_shake.html"><em>shake</em></a> - SHAKE constraints on bonds and/or angles</li>
+<li><a class="reference internal" href="fix_spring.html"><em>spring</em></a> - apply harmonic spring force to group of atoms</li>
+<li><a class="reference internal" href="fix_spring_rg.html"><em>spring/rg</em></a> - spring on radius of gyration of      group of atoms</li>
+<li><a class="reference internal" href="fix_spring_self.html"><em>spring/self</em></a> - spring from each atom to its origin</li>
+<li><a class="reference internal" href="fix_srd.html"><em>srd</em></a> - stochastic rotation dynamics (SRD)</li>
+<li><a class="reference internal" href="fix_store_force.html"><em>store/force</em></a> - store force on each atom</li>
+<li><a class="reference internal" href="fix_store_state.html"><em>store/state</em></a> - store attributes for each atom</li>
+<li><a class="reference internal" href="fix_temp_berendsen.html"><em>temp/berendsen</em></a> - temperature control by      Berendsen thermostat</li>
+<li><a class="reference internal" href="fix_temp_rescale.html"><em>temp/rescale</em></a> - temperature control by      velocity rescaling</li>
+<li><a class="reference internal" href="fix_thermal_conductivity.html"><em>thermal/conductivity</em></a> - Muller-Plathe kinetic energy exchange for      thermal conductivity calculation</li>
+<li><a class="reference internal" href="fix_tmd.html"><em>tmd</em></a> - guide a group of atoms to a new configuration</li>
+<li><a class="reference internal" href="fix_ttm.html"><em>ttm</em></a> - two-temperature model for electronic/atomic coupling</li>
+<li><a class="reference internal" href="fix_tune_kspace.html"><em>tune/kspace</em></a> - auto-tune KSpace parameters</li>
+<li><a class="reference internal" href="fix_vector.html"><em>vector</em></a> - accumulate a global vector every N timesteps</li>
+<li><a class="reference internal" href="fix_viscosity.html"><em>viscosity</em></a> - Muller-Plathe momentum exchange for      viscosity calculation</li>
+<li><a class="reference internal" href="fix_viscous.html"><em>viscous</em></a> - viscous damping for granular simulations</li>
+<li><a class="reference internal" href="fix_wall.html"><em>wall/colloid</em></a> - Lennard-Jones wall interacting with finite-size particles</li>
+<li><a class="reference internal" href="fix_wall_gran.html"><em>wall/gran</em></a> - frictional wall(s) for granular simulations</li>
+<li><a class="reference internal" href="fix_wall.html"><em>wall/harmonic</em></a> - harmonic spring wall</li>
+<li><a class="reference internal" href="fix_wall.html"><em>wall/lj1043</em></a> - Lennard-Jones 10-4-3 wall</li>
+<li><a class="reference internal" href="fix_wall.html"><em>wall/lj126</em></a> - Lennard-Jones 12-6 wall</li>
+<li><a class="reference internal" href="fix_wall.html"><em>wall/lj93</em></a> - Lennard-Jones 9-3 wall</li>
+<li><a class="reference internal" href="fix_wall_piston.html"><em>wall/piston</em></a> - moving reflective piston wall</li>
+<li><a class="reference internal" href="fix_wall_reflect.html"><em>wall/reflect</em></a> - reflecting wall(s)</li>
+<li><a class="reference internal" href="fix_wall_region.html"><em>wall/region</em></a> - use region surface as wall</li>
+<li><a class="reference internal" href="fix_wall_srd.html"><em>wall/srd</em></a> - slip/no-slip wall for SRD particles</li>
+</ul>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>Some fix styles are part of specific packages.  They are only enabled
+if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.
+The doc pages for individual fixes tell if it is part of a package.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="unfix.html"><em>unfix</em></a>, <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a></p>
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-
-
-<HR>
-
-<H3>fix adapt command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID adapt N attribute args ... keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>adapt = style name of this fix command 
-
-<LI>N = adapt simulation settings every this many timesteps 
-
-<LI>one or more attribute/arg pairs may be appended 
-
-<LI>attribute = <I>pair</I> or <I>kspace</I> or <I>atom</I> 
-
-<PRE>  <I>pair</I> args = pstyle pparam I J v_name
+      
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+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix adapt command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-adapt-command">
+<span id="index-0"></span><h1>fix adapt command<a class="headerlink" href="#fix-adapt-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID adapt N attribute args ... keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>adapt = style name of this fix command</li>
+<li>N = adapt simulation settings every this many timesteps</li>
+<li>one or more attribute/arg pairs may be appended</li>
+<li>attribute = <em>pair</em> or <em>kspace</em> or <em>atom</em></li>
+</ul>
+<pre class="literal-block">
+<em>pair</em> args = pstyle pparam I J v_name
     pstyle = pair style name, e.g. lj/cut
     pparam = parameter to adapt over time
     I,J = type pair(s) to set parameter for
     v_name = variable with name that calculates value of pparam
-  <I>kspace</I> arg = v_name
+  <em>kspace</em> arg = v_name
     v_name = variable with name that calculates scale factor on K-space terms
-  <I>atom</I> args = aparam v_name
+  <em>atom</em> args = aparam v_name
     aparam = parameter to adapt over time
-    v_name = variable with name that calculates value of aparam 
-</PRE>
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>scale</I> or <I>reset</I> 
-
-<PRE>  <I>scale</I> value = <I>no</I> or <I>yes</I>
-    <I>no</I> = the variable value is the new setting
-    <I>yes</I> = the variable value multiplies the original setting
-  <I>reset</I> value = <I>no</I> or <I>yes</I>
-    <I>no</I> = values will remain altered at the end of a run
-    <I>yes</I> = reset altered values to their original values at the end of a run 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all adapt 1 pair soft a 1 1 v_prefactor
+    v_name = variable with name that calculates value of aparam
+</pre>
+<ul class="simple">
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>scale</em> or <em>reset</em></li>
+</ul>
+<pre class="literal-block">
+<em>scale</em> value = <em>no</em> or <em>yes</em>
+    <em>no</em> = the variable value is the new setting
+    <em>yes</em> = the variable value multiplies the original setting
+  <em>reset</em> value = <em>no</em> or <em>yes</em>
+    <em>no</em> = values will remain altered at the end of a run
+    <em>yes</em> = reset altered values to their original values at the end of a run
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all adapt 1 pair soft a 1 1 v_prefactor
 fix 1 all adapt 1 pair soft a 2* 3 v_prefactor
 fix 1 all adapt 1 pair lj/cut epsilon * * v_scale1 coul/cut scale 3 3 v_scale2 scale yes reset yes
-fix 1 all adapt 10 atom diameter v_size 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Change or adapt one or more specific simulation attributes or settings
+fix 1 all adapt 10 atom diameter v_size
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Change or adapt one or more specific simulation attributes or settings
 over time as a simulation runs.  Pair potential and K-space and atom
 attributes which can be varied by this fix are discussed below.  Many
 other fixes can also be used to time-vary simulation parameters,
-e.g. the "fix deform" command will change the simulation box
-size/shape and the "fix move" command will change atom positions and
+e.g. the &#8220;fix deform&#8221; command will change the simulation box
+size/shape and the &#8220;fix move&#8221; command will change atom positions and
 velocities in a prescribed manner.  Also note that many commands allow
 variables as arguments for specific parameters, if described in that
 manner on their doc pages.  An equal-style variable can calculate a
 time-dependent quantity, so this is another way to vary a simulation
-parameter over time.
-</P>
-<P>If <I>N</I> is specified as 0, the specified attributes are only changed
+parameter over time.</p>
+<p>If <em>N</em> is specified as 0, the specified attributes are only changed
 once, before the simulation begins.  This is all that is needed if the
-associated variables are not time-dependent.  If <I>N</I> > 0, then changes
-are made every <I>N</I> steps during the simulation, presumably with a
-variable that is time-dependent.
-</P>
-<P>Depending on the value of the <I>reset</I> keyword, attributes changed by
+associated variables are not time-dependent.  If <em>N</em> &gt; 0, then changes
+are made every <em>N</em> steps during the simulation, presumably with a
+variable that is time-dependent.</p>
+<p>Depending on the value of the <em>reset</em> keyword, attributes changed by
 this fix will or will not be reset back to their original values at
-the end of a simulation.  Even if <I>reset</I> is specified as <I>yes</I>, a
+the end of a simulation.  Even if <em>reset</em> is specified as <em>yes</em>, a
 restart file written during a simulation will contain the modified
-settings.
-</P>
-<P>If the <I>scale</I> keyword is set to <I>no</I>, then the value the parameter is
-set to will be whatever the variable generates.  If the <I>scale</I>
-keyword is set to <I>yes</I>, then the value of the altered parameter will
+settings.</p>
+<p>If the <em>scale</em> keyword is set to <em>no</em>, then the value the parameter is
+set to will be whatever the variable generates.  If the <em>scale</em>
+keyword is set to <em>yes</em>, then the value of the altered parameter will
 be the initial value of that parameter multiplied by whatever the
-variable generates.  I.e. the variable is now a "scale factor" applied
-in (presumably) a time-varying fashion to the parameter.
-</P>
-<P>Note that whether scale is <I>no</I> or <I>yes</I>, internally, the parameters
+variable generates.  I.e. the variable is now a &#8220;scale factor&#8221; applied
+in (presumably) a time-varying fashion to the parameter.</p>
+<p>Note that whether scale is <em>no</em> or <em>yes</em>, internally, the parameters
 themselves are actually altered by this fix.  Make sure you use the
-<I>reset yes</I> option if you want the parameters to be restored to their
-initial values after the run.
-</P>
-<HR>
-
-<P>The <I>pair</I> keyword enables various parameters of potentials defined by
-the <A HREF = "pair_style.html">pair_style</A> command to be changed, if the pair
-style supports it.  Note that the <A HREF = "pair_style.html">pair_style</A> and
-<A HREF = "pair_coeff.html">pair_coeff</A> commands must be used in the usual manner
+<em>reset yes</em> option if you want the parameters to be restored to their
+initial values after the run.</p>
+<hr class="docutils" />
+<p>The <em>pair</em> keyword enables various parameters of potentials defined by
+the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> command to be changed, if the pair
+style supports it.  Note that the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> and
+<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> commands must be used in the usual manner
 to specify these parameters initially; the fix adapt command simply
-overrides the parameters.
-</P>
-<P>The <I>pstyle</I> argument is the name of the pair style.  If <A HREF = "pair_hybrid.html">pair_style
-hybrid or hybrid/overlay</A> is used, <I>pstyle</I> should be
-a sub-style name.  For example, <I>pstyle</I> could be specified as "soft"
-or "lubricate".  The <I>pparam</I> argument is the name of the parameter to
+overrides the parameters.</p>
+<p>The <em>pstyle</em> argument is the name of the pair style.  If <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid or hybrid/overlay</em></a> is used, <em>pstyle</em> should be
+a sub-style name.  For example, <em>pstyle</em> could be specified as &#8220;soft&#8221;
+or &#8220;lubricate&#8221;.  The <em>pparam</em> argument is the name of the parameter to
 change.  This is the current list of pair styles and parameters that
 can be varied by this fix.  See the doc pages for individual pair
-styles and their energy formulas for the meaning of these parameters:
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD ><A HREF = "pair_born.html">born</A></TD><TD > a,b,c</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_buck.html">buck</A></TD><TD > a,c</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_coul.html">coul/cut</A></TD><TD > scale</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_coul.html">coul/debye</A></TD><TD > scale</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_coul.html">coul/long</A></TD><TD > scale</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_lj.html">lj/cut</A></TD><TD > epsilon,sigma</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_lj_expand.html">lj/expand</A></TD><TD > epsilon,sigma,delta</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_lubricate.html">lubricate</A></TD><TD > mu</TD><TD > global</TD></TR>
-<TR><TD ><A HREF = "pair_gauss.html">gauss</A></TD><TD > a</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_morse.html">morse</A></TD><TD > d0,r0,alpha</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_soft.html">soft</A></TD><TD > a</TD><TD > type pairs 
-</TD></TR></TABLE></DIV>
-
-<P>IMPORTANT NOTE: It is easy to add new potentials and their parameters
+styles and their energy formulas for the meaning of these parameters:</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="51%" />
+<col width="31%" />
+<col width="18%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td><a class="reference internal" href="pair_born.html"><em>born</em></a></td>
+<td>a,b,c</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_buck.html"><em>buck</em></a></td>
+<td>a,c</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_coul.html"><em>coul/cut</em></a></td>
+<td>scale</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_coul.html"><em>coul/debye</em></a></td>
+<td>scale</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_coul.html"><em>coul/long</em></a></td>
+<td>scale</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_lj.html"><em>lj/cut</em></a></td>
+<td>epsilon,sigma</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_lj_expand.html"><em>lj/expand</em></a></td>
+<td>epsilon,sigma,delta</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_lubricate.html"><em>lubricate</em></a></td>
+<td>mu</td>
+<td>global</td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_gauss.html"><em>gauss</em></a></td>
+<td>a</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_morse.html"><em>morse</em></a></td>
+<td>d0,r0,alpha</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_soft.html"><em>soft</em></a></td>
+<td>a</td>
+<td>type pairs</td>
+</tr>
+</tbody>
+</table>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">It is easy to add new potentials and their parameters
 to this list.  All it typically takes is adding an extract() method to
-the pair_*.cpp file associated with the potential.
-</P>
-<P>Some parameters are global settings for the pair style, e.g. the
-viscosity setting "mu" for <A HREF = "pair_lubricate.html">pair_style lubricate</A>.
+the pair_*.cpp file associated with the potential.</p>
+</div>
+<p>Some parameters are global settings for the pair style, e.g. the
+viscosity setting &#8220;mu&#8221; for <a class="reference internal" href="pair_lubricate.html"><em>pair_style lubricate</em></a>.
 Other parameters apply to atom type pairs within the pair style,
-e.g. the prefactor "a" for <A HREF = "pair_soft.html">pair_style soft</A>.
-</P>
-<P>Note that for many of the potentials, the parameter that can be varied
+e.g. the prefactor &#8220;a&#8221; for <a class="reference internal" href="pair_soft.html"><em>pair_style soft</em></a>.</p>
+<p>Note that for many of the potentials, the parameter that can be varied
 is effectively a prefactor on the entire energy expression for the
-potential, e.g. the lj/cut epsilon.  The parameters listed as "scale"
+potential, e.g. the lj/cut epsilon.  The parameters listed as &#8220;scale&#8221;
 are exactly that, since the energy expression for the
-<A HREF = "pair_coul.html">coul/cut</A> potential (for example) has no labeled
+<a class="reference internal" href="pair_coul.html"><em>coul/cut</em></a> potential (for example) has no labeled
 prefactor in its formula.  To apply an effective prefactor to some
 potentials, multiple parameters need to be altered.  For example, the
-<A HREF = "pair_buck.html">Buckingham potential</A> needs both the A and C terms
+<a class="reference internal" href="pair_buck.html"><em>Buckingham potential</em></a> needs both the A and C terms
 altered together.  To scale the Buckingham potential, you should thus
-list the pair style twice, once for A and once for C.
-</P>
-<P>If a type pair parameter is specified, the <I>I</I> and <I>J</I> settings should
+list the pair style twice, once for A and once for C.</p>
+<p>If a type pair parameter is specified, the <em>I</em> and <em>J</em> settings should
 be specified to indicate which type pairs to apply it to.  If a global
-parameter is specified, the <I>I</I> and <I>J</I> settings still need to be
-specified, but are ignored.
-</P>
-<P>Similar to the <A HREF = "pair_coeff.html">pair_coeff command</A>, I and J can be
+parameter is specified, the <em>I</em> and <em>J</em> settings still need to be
+specified, but are ignored.</p>
+<p>Similar to the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff command</em></a>, I and J can be
 specified in one of two ways.  Explicit numeric values can be used for
-each, as in the 1st example above.  I <= J is required.  LAMMPS sets
-the coefficients for the symmetric J,I interaction to the same values.
-</P>
-<P>A wild-card asterisk can be used in place of or in conjunction with
+each, as in the 1st example above.  I &lt;= J is required.  LAMMPS sets
+the coefficients for the symmetric J,I interaction to the same values.</p>
+<p>A wild-card asterisk can be used in place of or in conjunction with
 the I,J arguments to set the coefficients for multiple pairs of atom
-types.  This takes the form "*" or "*n" or "n*" or "m*n".  If N = the
+types.  This takes the form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N = the
 number of atom types, then an asterisk with no numeric values means
 all types from 1 to N.  A leading asterisk means all types from 1 to n
 (inclusive).  A trailing asterisk means all types from n to N
 (inclusive).  A middle asterisk means all types from m to n
-(inclusive).  Note that only type pairs with I <= J are considered; if
-asterisks imply type pairs where J < I, they are ignored.
-</P>
-<P>IMPROTANT NOTE: If <A HREF = "pair_hybrid.html">pair_style hybrid or
-hybrid/overlay</A> is being used, then the <I>pstyle</I> will
+(inclusive).  Note that only type pairs with I &lt;= J are considered; if
+asterisks imply type pairs where J &lt; I, they are ignored.</p>
+<p>IMPROTANT NOTE: If <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid or hybrid/overlay</em></a> is being used, then the <em>pstyle</em> will
 be a sub-style name.  You must specify I,J arguments that correspond
-to type pair values defined (via the <A HREF = "pair_coeff.html">pair_coeff</A>
-command) for that sub-style.
-</P>
-<P>The <I>v_name</I> argument for keyword <I>pair</I> is the name of an
-<A HREF = "variable.html">equal-style variable</A> which will be evaluated each time
+to type pair values defined (via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>
+command) for that sub-style.</p>
+<p>The <em>v_name</em> argument for keyword <em>pair</em> is the name of an
+<a class="reference internal" href="variable.html"><em>equal-style variable</em></a> which will be evaluated each time
 this fix is invoked to set the parameter to a new value.  It should be
 specified as v_name, where name is the variable name.  Equal-style
 variables can specify formulas with various mathematical functions,
-and include <A HREF = "thermo_style.html">thermo_style</A> command keywords for the
+and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command keywords for the
 simulation box parameters and timestep and elapsed time.  Thus it is
 easy to specify parameters that change as a function of time or span
 consecutive runs in a continuous fashion.  For the latter, see the
-<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command and the
-<I>elaplong</I> keyword of <A HREF = "thermo_style.html">thermo_style custom</A> for
-details.
-</P>
-<P>For example, these commands would change the prefactor coefficient of
-the <A HREF = "pair_soft.html">pair_style soft</A> potential from 10.0 to 30.0 in a
-linear fashion over the course of a simulation:
-</P>
-<PRE>variable prefactor equal ramp(10,30)
-fix 1 all adapt 1 pair soft a * * v_prefactor 
-</PRE>
-<HR>
-
-<P>The <I>kspace</I> keyword used the specified variable as a scale factor on
+<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command and the
+<em>elaplong</em> keyword of <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> for
+details.</p>
+<p>For example, these commands would change the prefactor coefficient of
+the <a class="reference internal" href="pair_soft.html"><em>pair_style soft</em></a> potential from 10.0 to 30.0 in a
+linear fashion over the course of a simulation:</p>
+<div class="highlight-python"><div class="highlight"><pre>variable prefactor equal ramp(10,30)
+fix 1 all adapt 1 pair soft a * * v_prefactor
+</pre></div>
+</div>
+<hr class="docutils" />
+<p>The <em>kspace</em> keyword used the specified variable as a scale factor on
 the energy, forces, virial calculated by whatever K-Space solver is
-defined by the <A HREF = "kspace_style.html">kspace_style</A> command.  If the
-variable has a value of 1.0, then the solver is unaltered.
-</P>
-<P>The <I>kspace</I> keyword works this way whether the <I>scale</I> keyword
-is set to <I>no</I> or <I>yes</I>.
-</P>
-<HR>
-
-<P>The <I>atom</I> keyword enables various atom properties to be changed.  The
-<I>aparam</I> argument is the name of the parameter to change.  This is the
-current list of atom parameters that can be varied by this fix:
-</P>
-<UL><LI>charge = charge on particle
-<LI>diameter = diameter of particle 
-</UL>
-<P>The <I>v_name</I> argument of the <I>atom</I> keyword is the name of an
-<A HREF = "variable.html">equal-style variable</A> which will be evaluated each time
+defined by the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command.  If the
+variable has a value of 1.0, then the solver is unaltered.</p>
+<p>The <em>kspace</em> keyword works this way whether the <em>scale</em> keyword
+is set to <em>no</em> or <em>yes</em>.</p>
+<hr class="docutils" />
+<p>The <em>atom</em> keyword enables various atom properties to be changed.  The
+<em>aparam</em> argument is the name of the parameter to change.  This is the
+current list of atom parameters that can be varied by this fix:</p>
+<ul class="simple">
+<li>charge = charge on particle</li>
+<li>diameter = diameter of particle</li>
+</ul>
+<p>The <em>v_name</em> argument of the <em>atom</em> keyword is the name of an
+<a class="reference internal" href="variable.html"><em>equal-style variable</em></a> which will be evaluated each time
 this fix is invoked to set the parameter to a new value.  It should be
 specified as v_name, where name is the variable name.  See the
 discussion above describing the formulas associated with equal-style
 variables.  The new value is assigned to the corresponding attribute
-for all atoms in the fix group.
-</P>
-<P>IMPORTANT NOTE: The <I>atom</I> keyword works this way whether the <I>scale</I>
-keyword is set to <I>no</I> or <I>yes</I>.  I.e. the use of scale yes is not yet
-supported by the <I>atom</I> keyword.
-</P>
-<P>If the atom parameter is <I>diameter</I> and per-atom density and per-atom
-mass are defined for particles (e.g. <A HREF = "atom_style.html">atom_style
-granular</A>), then the mass of each particle is also
+for all atoms in the fix group.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The <em>atom</em> keyword works this way whether the <em>scale</em>
+keyword is set to <em>no</em> or <em>yes</em>.  I.e. the use of scale yes is not yet
+supported by the <em>atom</em> keyword.</p>
+</div>
+<p>If the atom parameter is <em>diameter</em> and per-atom density and per-atom
+mass are defined for particles (e.g. <a class="reference internal" href="atom_style.html"><em>atom_style granular</em></a>), then the mass of each particle is also
 changed when the diameter changes (density is assumed to stay
-constant).
-</P>
-<P>For example, these commands would shrink the diameter of all granular
-particles in the "center" group from 1.0 to 0.1 in a linear fashion
-over the course of a 1000-step simulation:
-</P>
-<PRE>variable size equal ramp(1.0,0.1)
-fix 1 center adapt 10 atom diameter v_size 
-</PRE>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+constant).</p>
+<p>For example, these commands would shrink the diameter of all granular
+particles in the &#8220;center&#8221; group from 1.0 to 0.1 in a linear fashion
+over the course of a 1000-step simulation:</p>
+<div class="highlight-python"><div class="highlight"><pre>variable size equal ramp(1.0,0.1)
+fix 1 center adapt 10 atom diameter v_size
+</pre></div>
+</div>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P>For <A HREF = "run_style.html">rRESPA time integration</A>, this fix changes
-parameters on the outermost rRESPA level.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_ti.html">compute ti</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are scale = no, reset = no.
-</P>
-</HTML>
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
+This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+<p>For <a class="reference internal" href="run_style.html"><em>rRESPA time integration</em></a>, this fix changes
+parameters on the outermost rRESPA level.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_ti.html"><em>compute ti</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are scale = no, reset = no.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
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\ No newline at end of file
diff --git a/doc/fix_adapt_fep.html b/doc/fix_adapt_fep.html
index a1e3009c1d..4e340b37f3 100644
--- a/doc/fix_adapt_fep.html
+++ b/doc/fix_adapt_fep.html
@@ -1,275 +1,465 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-
-
-<HR>
-
-<H3>fix adapt/fep command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID adapt/fep N attribute args ... keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>adapt/fep = style name of this fix command 
-
-<LI>N = adapt simulation settings every this many timesteps 
-
-<LI>one or more attribute/arg pairs may be appended 
-
-<LI>attribute = <I>pair</I> or <I>kspace</I> or <I>atom</I> 
-
-<PRE>  <I>pair</I> args = pstyle pparam I J v_name
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix adapt/fep command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-adapt-fep-command">
+<span id="index-0"></span><h1>fix adapt/fep command<a class="headerlink" href="#fix-adapt-fep-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID adapt/fep N attribute args ... keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>adapt/fep = style name of this fix command</li>
+<li>N = adapt simulation settings every this many timesteps</li>
+<li>one or more attribute/arg pairs may be appended</li>
+<li>attribute = <em>pair</em> or <em>kspace</em> or <em>atom</em></li>
+</ul>
+<pre class="literal-block">
+<em>pair</em> args = pstyle pparam I J v_name
     pstyle = pair style name, e.g. lj/cut
     pparam = parameter to adapt over time
     I,J = type pair(s) to set parameter for
     v_name = variable with name that calculates value of pparam
-  <I>kspace</I> arg = v_name
+  <em>kspace</em> arg = v_name
     v_name = variable with name that calculates scale factor on K-space terms
-  <I>atom</I> args = aparam v_name
+  <em>atom</em> args = aparam v_name
     aparam = parameter to adapt over time
     I = type(s) to set parameter for
-    v_name = variable with name that calculates value of aparam 
-</PRE>
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>scale</I> or <I>reset</I> or <I>after</I> 
-
-<PRE>  <I>scale</I> value = <I>no</I> or <I>yes</I>
-    <I>no</I> = the variable value is the new setting
-    <I>yes</I> = the variable value multiplies the original setting
-  <I>reset</I> value = <I>no</I> or <I>yes</I>
-    <I>no</I> = values will remain altered at the end of a run
-    <I>yes</I> = reset altered values to their original values at the end
+    v_name = variable with name that calculates value of aparam
+</pre>
+<ul class="simple">
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>scale</em> or <em>reset</em> or <em>after</em></li>
+</ul>
+<pre class="literal-block">
+<em>scale</em> value = <em>no</em> or <em>yes</em>
+    <em>no</em> = the variable value is the new setting
+    <em>yes</em> = the variable value multiplies the original setting
+  <em>reset</em> value = <em>no</em> or <em>yes</em>
+    <em>no</em> = values will remain altered at the end of a run
+    <em>yes</em> = reset altered values to their original values at the end
     of a run
-  <I>after</I> value = <I>no</I> or <I>yes</I>
-    <I>no</I> = parameters are adapted at timestep N
-    <I>yes</I> = parameters are adapted one timestep after N 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all adapt/fep 1 pair soft a 1 1 v_prefactor
+  <em>after</em> value = <em>no</em> or <em>yes</em>
+    <em>no</em> = parameters are adapted at timestep N
+    <em>yes</em> = parameters are adapted one timestep after N
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all adapt/fep 1 pair soft a 1 1 v_prefactor
 fix 1 all adapt/fep 1 pair soft a 2* 3 v_prefactor
 fix 1 all adapt/fep 1 pair lj/cut epsilon * * v_scale1 coul/cut scale 3 3 v_scale2 scale yes reset yes
-fix 1 all adapt/fep 10 atom diameter 1 v_size 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Change or adapt one or more specific simulation attributes or settings
-over time as a simulation runs.
-</P>
-<P>This is an enhanced version of the <A HREF = "fix_adapt.html">fix_adapt</A> command
-with two differences,
-</P>
-<UL><LI>It is possible to modify the charges of chosen atom types only,
-instead of scaling all the charges in the system. 
-
-<LI>There is a new option <I>after</I> for better compatibility with "fix
-ave/time". 
-</UL>
-<P>This version is suited for free energy calculations using
-<A HREF = "compute_ti.html">compute_ti</A> or <A HREF = "compute_fep.html">compute_fep</A>.
-</P>
-<P>If <I>N</I> is specified as 0, the specified attributes are only changed
+fix 1 all adapt/fep 10 atom diameter 1 v_size
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Change or adapt one or more specific simulation attributes or settings
+over time as a simulation runs.</p>
+<p>This is an enhanced version of the <a class="reference internal" href="fix_adapt.html"><em>fix_adapt</em></a> command
+with two differences,</p>
+<ul class="simple">
+<li>It is possible to modify the charges of chosen atom types only,
+instead of scaling all the charges in the system.</li>
+<li>There is a new option <em>after</em> for better compatibility with &#8220;fix
+ave/time&#8221;.</li>
+</ul>
+<p>This version is suited for free energy calculations using
+<a class="reference internal" href="compute_ti.html"><em>compute_ti</em></a> or <a class="reference internal" href="compute_fep.html"><em>compute_fep</em></a>.</p>
+<p>If <em>N</em> is specified as 0, the specified attributes are only changed
 once, before the simulation begins.  This is all that is needed if the
-associated variables are not time-dependent.  If <I>N</I> > 0, then changes
-are made every <I>N</I> steps during the simulation, presumably with a
-variable that is time-dependent.
-</P>
-<P>Depending on the value of the <I>reset</I> keyword, attributes changed by
+associated variables are not time-dependent.  If <em>N</em> &gt; 0, then changes
+are made every <em>N</em> steps during the simulation, presumably with a
+variable that is time-dependent.</p>
+<p>Depending on the value of the <em>reset</em> keyword, attributes changed by
 this fix will or will not be reset back to their original values at
-the end of a simulation.  Even if <I>reset</I> is specified as <I>yes</I>, a
+the end of a simulation.  Even if <em>reset</em> is specified as <em>yes</em>, a
 restart file written during a simulation will contain the modified
-settings.
-</P>
-<P>If the <I>scale</I> keyword is set to <I>no</I>, then the value the parameter is
-set to will be whatever the variable generates.  If the <I>scale</I>
-keyword is set to <I>yes</I>, then the value of the altered parameter will
+settings.</p>
+<p>If the <em>scale</em> keyword is set to <em>no</em>, then the value the parameter is
+set to will be whatever the variable generates.  If the <em>scale</em>
+keyword is set to <em>yes</em>, then the value of the altered parameter will
 be the initial value of that parameter multiplied by whatever the
-variable generates.  I.e. the variable is now a "scale factor" applied
+variable generates.  I.e. the variable is now a &#8220;scale factor&#8221; applied
 in (presumably) a time-varying fashion to the parameter.  Internally,
 the parameters themselves are actually altered; make sure you use the
-<I>reset yes</I> option if you want the parameters to be restored to their
-initial values after the run.
-</P>
-<P>If the <I>after</I> keyword is set to <I>yes</I>, then the parameters are
+<em>reset yes</em> option if you want the parameters to be restored to their
+initial values after the run.</p>
+<p>If the <em>after</em> keyword is set to <em>yes</em>, then the parameters are
 changed one timestep after the multiple of N. In this manner, if a fix
-such as "fix ave/time" is used to calculate averages at every N
+such as &#8220;fix ave/time&#8221; is used to calculate averages at every N
 timesteps, all the contributions to the average will be obtained with
-the same values of the parameters.
-</P>
-<HR>
-
-<P>The <I>pair</I> keyword enables various parameters of potentials defined by
-the <A HREF = "pair_style.html">pair_style</A> command to be changed, if the pair
-style supports it.  Note that the <A HREF = "pair_style.html">pair_style</A> and
-<A HREF = "pair_coeff.html">pair_coeff</A> commands must be used in the usual manner
+the same values of the parameters.</p>
+<hr class="docutils" />
+<p>The <em>pair</em> keyword enables various parameters of potentials defined by
+the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> command to be changed, if the pair
+style supports it.  Note that the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> and
+<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> commands must be used in the usual manner
 to specify these parameters initially; the fix adapt command simply
-overrides the parameters.
-</P>
-<P>The <I>pstyle</I> argument is the name of the pair style.  If <A HREF = "pair_hybrid.html">pair_style
-hybrid or hybrid/overlay</A> is used, <I>pstyle</I> should be
-a sub-style name.  For example, <I>pstyle</I> could be specified as "soft"
-or "lubricate".  The <I>pparam</I> argument is the name of the parameter to
+overrides the parameters.</p>
+<p>The <em>pstyle</em> argument is the name of the pair style.  If <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid or hybrid/overlay</em></a> is used, <em>pstyle</em> should be
+a sub-style name.  For example, <em>pstyle</em> could be specified as &#8220;soft&#8221;
+or &#8220;lubricate&#8221;.  The <em>pparam</em> argument is the name of the parameter to
 change.  This is the current list of pair styles and parameters that
 can be varied by this fix.  See the doc pages for individual pair
-styles and their energy formulas for the meaning of these parameters:
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD ><A HREF = "pair_born.html">born</A></TD><TD > a,b,c</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_buck.html">buck</A></TD><TD > a,c</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_coul.html">coul/cut</A></TD><TD > scale</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_coul.html">coul/debye</A></TD><TD > scale</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_coul.html">coul/long</A></TD><TD > scale</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_lj.html">lj/cut</A></TD><TD > epsilon,sigma</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_lj_expand.html">lj/expand</A></TD><TD > epsilon,sigma,delta</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_lubricate.html">lubricate</A></TD><TD > mu</TD><TD > global</TD></TR>
-<TR><TD ><A HREF = "pair_gauss.html">gauss</A></TD><TD > a</TD><TD > type pairs</TD></TR>
-<TR><TD ><A HREF = "pair_soft.html">soft</A></TD><TD > a</TD><TD > type pairs 
-</TD></TR></TABLE></DIV>
-
-<P>IMPORTANT NOTE: It is easy to add new potentials and their parameters
+styles and their energy formulas for the meaning of these parameters:</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="51%" />
+<col width="31%" />
+<col width="18%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td><a class="reference internal" href="pair_born.html"><em>born</em></a></td>
+<td>a,b,c</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_buck.html"><em>buck</em></a></td>
+<td>a,c</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_coul.html"><em>coul/cut</em></a></td>
+<td>scale</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_coul.html"><em>coul/debye</em></a></td>
+<td>scale</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_coul.html"><em>coul/long</em></a></td>
+<td>scale</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_lj.html"><em>lj/cut</em></a></td>
+<td>epsilon,sigma</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_lj_expand.html"><em>lj/expand</em></a></td>
+<td>epsilon,sigma,delta</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_lubricate.html"><em>lubricate</em></a></td>
+<td>mu</td>
+<td>global</td>
+</tr>
+<tr class="row-odd"><td><a class="reference internal" href="pair_gauss.html"><em>gauss</em></a></td>
+<td>a</td>
+<td>type pairs</td>
+</tr>
+<tr class="row-even"><td><a class="reference internal" href="pair_soft.html"><em>soft</em></a></td>
+<td>a</td>
+<td>type pairs</td>
+</tr>
+</tbody>
+</table>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">It is easy to add new potentials and their parameters
 to this list.  All it typically takes is adding an extract() method to
-the pair_*.cpp file associated with the potential.
-</P>
-<P>Some parameters are global settings for the pair style, e.g. the
-viscosity setting "mu" for <A HREF = "pair_lubricate.html">pair_style lubricate</A>.
+the pair_*.cpp file associated with the potential.</p>
+</div>
+<p>Some parameters are global settings for the pair style, e.g. the
+viscosity setting &#8220;mu&#8221; for <a class="reference internal" href="pair_lubricate.html"><em>pair_style lubricate</em></a>.
 Other parameters apply to atom type pairs within the pair style,
-e.g. the prefactor "a" for <A HREF = "pair_soft.html">pair_style soft</A>.
-</P>
-<P>Note that for many of the potentials, the parameter that can be varied
+e.g. the prefactor &#8220;a&#8221; for <a class="reference internal" href="pair_soft.html"><em>pair_style soft</em></a>.</p>
+<p>Note that for many of the potentials, the parameter that can be varied
 is effectively a prefactor on the entire energy expression for the
-potential, e.g. the lj/cut epsilon.  The parameters listed as "scale"
+potential, e.g. the lj/cut epsilon.  The parameters listed as &#8220;scale&#8221;
 are exactly that, since the energy expression for the
-<A HREF = "pair_coul.html">coul/cut</A> potential (for example) has no labeled
+<a class="reference internal" href="pair_coul.html"><em>coul/cut</em></a> potential (for example) has no labeled
 prefactor in its formula.  To apply an effective prefactor to some
 potentials, multiple parameters need to be altered.  For example, the
-<A HREF = "pair_buck.html">Buckingham potential</A> needs both the A and C terms
+<a class="reference internal" href="pair_buck.html"><em>Buckingham potential</em></a> needs both the A and C terms
 altered together.  To scale the Buckingham potential, you should thus
-list the pair style twice, once for A and once for C.
-</P>
-<P>If a type pair parameter is specified, the <I>I</I> and <I>J</I> settings should
+list the pair style twice, once for A and once for C.</p>
+<p>If a type pair parameter is specified, the <em>I</em> and <em>J</em> settings should
 be specified to indicate which type pairs to apply it to.  If a global
-parameter is specified, the <I>I</I> and <I>J</I> settings still need to be
-specified, but are ignored.
-</P>
-<P>Similar to the <A HREF = "pair_coeff.html">pair_coeff command</A>, I and J can be
+parameter is specified, the <em>I</em> and <em>J</em> settings still need to be
+specified, but are ignored.</p>
+<p>Similar to the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff command</em></a>, I and J can be
 specified in one of two ways.  Explicit numeric values can be used for
-each, as in the 1st example above.  I <= J is required.  LAMMPS sets
-the coefficients for the symmetric J,I interaction to the same values.
-</P>
-<P>A wild-card asterisk can be used in place of or in conjunction with
+each, as in the 1st example above.  I &lt;= J is required.  LAMMPS sets
+the coefficients for the symmetric J,I interaction to the same values.</p>
+<p>A wild-card asterisk can be used in place of or in conjunction with
 the I,J arguments to set the coefficients for multiple pairs of atom
-types.  This takes the form "*" or "*n" or "n*" or "m*n".  If N = the
+types.  This takes the form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N = the
 number of atom types, then an asterisk with no numeric values means
 all types from 1 to N.  A leading asterisk means all types from 1 to n
 (inclusive).  A trailing asterisk means all types from n to N
 (inclusive).  A middle asterisk means all types from m to n
-(inclusive).  Note that only type pairs with I <= J are considered; if
-asterisks imply type pairs where J < I, they are ignored.
-</P>
-<P>IMPROTANT NOTE: If <A HREF = "pair_hybrid.html">pair_style hybrid or
-hybrid/overlay</A> is being used, then the <I>pstyle</I> will
+(inclusive).  Note that only type pairs with I &lt;= J are considered; if
+asterisks imply type pairs where J &lt; I, they are ignored.</p>
+<p>IMPROTANT NOTE: If <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid or hybrid/overlay</em></a> is being used, then the <em>pstyle</em> will
 be a sub-style name.  You must specify I,J arguments that correspond
-to type pair values defined (via the <A HREF = "pair_coeff.html">pair_coeff</A>
-command) for that sub-style.
-</P>
-<P>The <I>v_name</I> argument for keyword <I>pair</I> is the name of an
-<A HREF = "variable.html">equal-style variable</A> which will be evaluated each time
+to type pair values defined (via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>
+command) for that sub-style.</p>
+<p>The <em>v_name</em> argument for keyword <em>pair</em> is the name of an
+<a class="reference internal" href="variable.html"><em>equal-style variable</em></a> which will be evaluated each time
 this fix is invoked to set the parameter to a new value.  It should be
 specified as v_name, where name is the variable name.  Equal-style
 variables can specify formulas with various mathematical functions,
-and include <A HREF = "thermo_style.html">thermo_style</A> command keywords for the
+and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command keywords for the
 simulation box parameters and timestep and elapsed time.  Thus it is
 easy to specify parameters that change as a function of time or span
 consecutive runs in a continuous fashion.  For the latter, see the
-<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command and the
-<I>elaplong</I> keyword of <A HREF = "thermo_style.html">thermo_style custom</A> for
-details.
-</P>
-<P>For example, these commands would change the prefactor coefficient of
-the <A HREF = "pair_soft.html">pair_style soft</A> potential from 10.0 to 30.0 in a
-linear fashion over the course of a simulation:
-</P>
-<PRE>variable prefactor equal ramp(10,30)
-fix 1 all adapt 1 pair soft a * * v_prefactor 
-</PRE>
-<HR>
-
-<P>The <I>kspace</I> keyword used the specified variable as a scale factor on
+<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command and the
+<em>elaplong</em> keyword of <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> for
+details.</p>
+<p>For example, these commands would change the prefactor coefficient of
+the <a class="reference internal" href="pair_soft.html"><em>pair_style soft</em></a> potential from 10.0 to 30.0 in a
+linear fashion over the course of a simulation:</p>
+<div class="highlight-python"><div class="highlight"><pre>variable prefactor equal ramp(10,30)
+fix 1 all adapt 1 pair soft a * * v_prefactor
+</pre></div>
+</div>
+<hr class="docutils" />
+<p>The <em>kspace</em> keyword used the specified variable as a scale factor on
 the energy, forces, virial calculated by whatever K-Space solver is
-defined by the <A HREF = "kspace_style.html">kspace_style</A> command.  If the
-variable has a value of 1.0, then the solver is unaltered.
-</P>
-<P>The <I>kspace</I> keyword works this way whether the <I>scale</I> keyword
-is set to <I>no</I> or <I>yes</I>.
-</P>
-<HR>
-
-<P>The <I>atom</I> keyword enables various atom properties to be changed.  The
-<I>aparam</I> argument is the name of the parameter to change.  This is the
-current list of atom parameters that can be varied by this fix:
-</P>
-<UL><LI>charge = charge on particle
-<LI>diameter = diameter of particle 
-</UL>
-<P>The <I>I</I> argument indicates which atom types are affected. A wild-card
+defined by the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command.  If the
+variable has a value of 1.0, then the solver is unaltered.</p>
+<p>The <em>kspace</em> keyword works this way whether the <em>scale</em> keyword
+is set to <em>no</em> or <em>yes</em>.</p>
+<hr class="docutils" />
+<p>The <em>atom</em> keyword enables various atom properties to be changed.  The
+<em>aparam</em> argument is the name of the parameter to change.  This is the
+current list of atom parameters that can be varied by this fix:</p>
+<ul class="simple">
+<li>charge = charge on particle</li>
+<li>diameter = diameter of particle</li>
+</ul>
+<p>The <em>I</em> argument indicates which atom types are affected. A wild-card
 asterisk can be used in place of or in conjunction with the I argument
-to set the coefficients for multiple atom types.
-</P>
-<P>The <I>v_name</I> argument of the <I>atom</I> keyword is the name of an
-<A HREF = "variable.html">equal-style variable</A> which will be evaluated each time
+to set the coefficients for multiple atom types.</p>
+<p>The <em>v_name</em> argument of the <em>atom</em> keyword is the name of an
+<a class="reference internal" href="variable.html"><em>equal-style variable</em></a> which will be evaluated each time
 this fix is invoked to set the parameter to a new value.  It should be
 specified as v_name, where name is the variable name.  See the
 discussion above describing the formulas associated with equal-style
 variables.  The new value is assigned to the corresponding attribute
-for all atoms in the fix group.
-</P>
-<P>If the atom parameter is <I>diameter</I> and per-atom density and per-atom
-mass are defined for particles (e.g. <A HREF = "atom_style.html">atom_style
-granular</A>), then the mass of each particle is also
+for all atoms in the fix group.</p>
+<p>If the atom parameter is <em>diameter</em> and per-atom density and per-atom
+mass are defined for particles (e.g. <a class="reference internal" href="atom_style.html"><em>atom_style granular</em></a>), then the mass of each particle is also
 changed when the diameter changes (density is assumed to stay
-constant).
-</P>
-<P>For example, these commands would shrink the diameter of all granular
-particles in the "center" group from 1.0 to 0.1 in a linear fashion
-over the course of a 1000-step simulation:
-</P>
-<PRE>variable size equal ramp(1.0,0.1)
-fix 1 center adapt 10 atom diameter * v_size 
-</PRE>
-<P>For <A HREF = "run_style.html">rRESPA time integration</A>, this fix changes
-parameters on the outermost rRESPA level.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+constant).</p>
+<p>For example, these commands would shrink the diameter of all granular
+particles in the &#8220;center&#8221; group from 1.0 to 0.1 in a linear fashion
+over the course of a 1000-step simulation:</p>
+<div class="highlight-python"><div class="highlight"><pre>variable size equal ramp(1.0,0.1)
+fix 1 center adapt 10 atom diameter * v_size
+</pre></div>
+</div>
+<p>For <a class="reference internal" href="run_style.html"><em>rRESPA time integration</em></a>, this fix changes
+parameters on the outermost rRESPA level.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_fep.html">compute fep</A>, <A HREF = "fix_adapt.html">fix_adapt</A>, <A HREF = "compute_ti.html">compute
-ti</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are scale = no, reset = no, after = no.
-</P>
-</HTML>
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
+This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_fep.html"><em>compute fep</em></a>, <a class="reference internal" href="fix_adapt.html"><em>fix_adapt</em></a>, <a class="reference internal" href="compute_ti.html"><em>compute ti</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are scale = no, reset = no, after = no.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
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-
-
-<HR>
-
-<H3>fix addforce command 
-</H3>
-<H3>fix addforce/cuda command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID addforce fx fy fz keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>addforce = style name of this fix command 
-
-<LI>fx,fy,fz = force component values (force units) 
-
-<PRE>  any of fx,fy,fz can be a variable (see below) 
-</PRE>
-<LI>zero or more keyword/value pairs may be appended to args 
-
-<LI>keyword = <I>every</I> or <I>region</I> or <I>energy</I> 
-
-<PRE>  <I>every</I> value = Nevery
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix addforce command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-addforce-command">
+<span id="index-0"></span><h1>fix addforce command<a class="headerlink" href="#fix-addforce-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-addforce-cuda-command">
+<h1>fix addforce/cuda command<a class="headerlink" href="#fix-addforce-cuda-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID addforce fx fy fz keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>addforce = style name of this fix command</li>
+<li>fx,fy,fz = force component values (force units)</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>any of fx,fy,fz can be a variable (see below)
+</pre></div>
+</div>
+<ul class="simple">
+<li>zero or more keyword/value pairs may be appended to args</li>
+<li>keyword = <em>every</em> or <em>region</em> or <em>energy</em></li>
+</ul>
+<pre class="literal-block">
+<em>every</em> value = Nevery
     Nevery = add force every this many timesteps
-  <I>region</I> value = region-ID
+  <em>region</em> value = region-ID
     region-ID = ID of region atoms must be in to have added force
-  <I>energy</I> value = v_name
-    v_name = variable with name that calculates the potential energy of each atom in the added force field 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix kick flow addforce 1.0 0.0 0.0
+  <em>energy</em> value = v_name
+    v_name = variable with name that calculates the potential energy of each atom in the added force field
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix kick flow addforce 1.0 0.0 0.0
 fix kick flow addforce 1.0 0.0 v_oscillate
-fix ff boundary addforce 0.0 0.0 v_push energy v_espace 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Add fx,fy,fz to the corresponding component of force for each atom in
+fix ff boundary addforce 0.0 0.0 v_push energy v_espace
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Add fx,fy,fz to the corresponding component of force for each atom in
 the group.  This command can be used to give an additional push to
 atoms in a simulation, such as for a simulation of Poiseuille flow in
-a channel.
-</P>
-<P>Any of the 3 quantities defining the force components can be specified
-as an equal-style or atom-style <A HREF = "variable.html">variable</A>, namely <I>fx</I>,
-<I>fy</I>, <I>fz</I>.  If the value is a variable, it should be specified as
+a channel.</p>
+<p>Any of the 3 quantities defining the force components can be specified
+as an equal-style or atom-style <a class="reference internal" href="variable.html"><em>variable</em></a>, namely <em>fx</em>,
+<em>fy</em>, <em>fz</em>.  If the value is a variable, it should be specified as
 v_name, where name is the variable name.  In this case, the variable
 will be evaluated each timestep, and its value(s) used to determine
-the force component.
-</P>
-<P>Equal-style variables can specify formulas with various mathematical
-functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
+the force component.</p>
+<p>Equal-style variables can specify formulas with various mathematical
+functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
 keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent force field.
-</P>
-<P>Atom-style variables can specify the same formulas as equal-style
+time.  Thus it is easy to specify a time-dependent force field.</p>
+<p>Atom-style variables can specify the same formulas as equal-style
 variables but can also include per-atom values, such as atom
 coordinates.  Thus it is easy to specify a spatially-dependent force
-field with optional time-dependence as well.
-</P>
-<P>If the <I>every</I> keyword is used, the <I>Nevery</I> setting determines how
+field with optional time-dependence as well.</p>
+<p>If the <em>every</em> keyword is used, the <em>Nevery</em> setting determines how
 often the forces are applied.  The default value is 1, for every
-timestep.
-</P>
-<P>If the <I>region</I> keyword is used, the atom must also be in the
-specified geometric <A HREF = "region.html">region</A> in order to have force added
-to it.
-</P>
-<HR>
-
-<P>Adding a force to atoms implies a change in their potential energy as
-they move due to the applied force field.  For dynamics via the "run"
-command, this energy can be optionally added to the system's potential
+timestep.</p>
+<p>If the <em>region</em> keyword is used, the atom must also be in the
+specified geometric <a class="reference internal" href="region.html"><em>region</em></a> in order to have force added
+to it.</p>
+<hr class="docutils" />
+<p>Adding a force to atoms implies a change in their potential energy as
+they move due to the applied force field.  For dynamics via the &#8220;run&#8221;
+command, this energy can be optionally added to the system&#8217;s potential
 energy for thermodynamic output (see below).  For energy minimization
-via the "minimize" command, this energy must be added to the system's
+via the &#8220;minimize&#8221; command, this energy must be added to the system&#8217;s
 potential energy to formulate a self-consistent minimization problem
-(see below).
-</P>
-<P>The <I>energy</I> keyword is not allowed if the added force is a constant
+(see below).</p>
+<p>The <em>energy</em> keyword is not allowed if the added force is a constant
 vector F = (fx,fy,fz), with all components defined as numeric
 constants and not as variables.  This is because LAMMPS can compute
 the energy for each atom directly as E = -x dot F = -(x*fx + y*fy +
-z*fz), so that -Grad(E) = F.
-</P>
-<P>The <I>energy</I> keyword is optional if the added force is defined with
+z*fz), so that -Grad(E) = F.</p>
+<p>The <em>energy</em> keyword is optional if the added force is defined with
 one or more variables, and if you are performing dynamics via the
-<A HREF = "run.html">run</A> command.  If the keyword is not used, LAMMPS will set
-the energy to 0.0, which is typically fine for dynamics.
-</P>
-<P>The <I>energy</I> keyword is required if the added force is defined with
+<a class="reference internal" href="run.html"><em>run</em></a> command.  If the keyword is not used, LAMMPS will set
+the energy to 0.0, which is typically fine for dynamics.</p>
+<p>The <em>energy</em> keyword is required if the added force is defined with
 one or more variables, and you are performing energy minimization via
-the "minimize" command.  The keyword specifies the name of an
-atom-style <A HREF = "variable.html">variable</A> which is used to compute the
+the &#8220;minimize&#8221; command.  The keyword specifies the name of an
+atom-style <a class="reference internal" href="variable.html"><em>variable</em></a> which is used to compute the
 energy of each atom as function of its position.  Like variables used
-for <I>fx</I>, <I>fy</I>, <I>fz</I>, the energy variable is specified as v_name,
-where name is the variable name.
-</P>
-<P>Note that when the <I>energy</I> keyword is used during an energy
+for <em>fx</em>, <em>fy</em>, <em>fz</em>, the energy variable is specified as v_name,
+where name is the variable name.</p>
+<p>Note that when the <em>energy</em> keyword is used during an energy
 minimization, you must insure that the formula defined for the
-atom-style <A HREF = "variable.html">variable</A> is consistent with the force
+atom-style <a class="reference internal" href="variable.html"><em>variable</em></a> is consistent with the force
 variable formulas, i.e. that -Grad(E) = F.  For example, if the force
 were a spring-like F = kx, then the energy formula should be E =
--0.5kx^2.  If you don't do this correctly, the minimization will not
-converge properly.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I> suffix are functionally the same as the
+-0.5kx^2.  If you don&#8217;t do this correctly, the minimization will not
+converge properly.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em> suffix are functionally the same as the
 corresponding style without the suffix.  They have been optimized to
 run faster, depending on your available hardware, as discussed in
-<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.  The
+<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.  The
 accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA package.  They are
-only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
-fix to add the potential "energy" inferred by the added force to the
-system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
-output</A>.  This is a fictitious quantity but is
-needed so that the <A HREF = "minimize.html">minimize</A> command can include the
+results, except for round-off and precision issues.</p>
+<p>These accelerated styles are part of the USER-CUDA package.  They are
+only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
+fix to add the potential &#8220;energy&#8221; inferred by the added force to the
+system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.  This is a fictitious quantity but is
+needed so that the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command can include the
 forces added by this fix in a consistent manner.  I.e. there is a
 decrease in potential energy when atoms move in the direction of the
-added force.
-</P>
-<P>This fix computes a global scalar and a global 3-vector of forces,
-which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  The scalar is the potential
+added force.</p>
+<p>This fix computes a global scalar and a global 3-vector of forces,
+which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the potential
 energy discussed above.  The vector is the total force on the group of
 atoms before the forces on individual atoms are changed by the fix.
-The scalar and vector values calculated by this fix are "extensive".
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.
-</P>
-<P>The forces due to this fix are imposed during an energy minimization,
-invoked by the <A HREF = "minimize.html">minimize</A> command.  You should not
+The scalar and vector values calculated by this fix are &#8220;extensive&#8221;.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
+<p>The forces due to this fix are imposed during an energy minimization,
+invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.  You should not
 specify force components with a variable that has time-dependence for
 use with a minimizer, since the minimizer increments the timestep as
-the iteration count during the minimization.
-</P>
-<P>IMPORTANT NOTE: If you want the fictitious potential energy associated
+the iteration count during the minimization.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you want the fictitious potential energy associated
 with the added forces to be included in the total potential energy of
 the system (the quantity being minimized), you MUST enable the
-<A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option for this fix.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_setforce.html">fix setforce</A>, <A HREF = "fix_aveforce.html">fix aveforce</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option default for the every keyword is every = 1.
-</P>
-</HTML>
+<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option for this fix.</p>
+</div>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_setforce.html"><em>fix setforce</em></a>, <a class="reference internal" href="fix_aveforce.html"><em>fix aveforce</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option default for the every keyword is every = 1.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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index a9a521e3b7..8a344d28b6 100644
--- a/doc/fix_addtorque.html
+++ b/doc/fix_addtorque.html
@@ -1,102 +1,269 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>fix addtorque command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID addtorque Tx Ty Tz 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>addtorque = style name of this fix command 
-
-<LI>Tx,Ty,Tz = torque component values (torque units) 
-
-<LI>any of Tx,Ty,Tz can be a variable (see below) 
-
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix kick bead addtorque 2.0 3.0 5.0
-fix kick bead addtorque 0.0 0.0 v_oscillate 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Add a set of forces to each atom in
-the group such that:
-</P>
-<UL><LI>the components of the total torque applied on the group (around its
-center of mass) are Tx,Ty,Tz 
-
-<LI>the group would move as a rigid body in the absence of other
-forces. 
-</UL>
-<P>This command can be used to drive a group of atoms into rotation.
-</P>
-<P>Any of the 3 quantities defining the torque components can be specified
-as an equal-style <A HREF = "variable.html">variable</A>, namely <I>Tx</I>,
-<I>Ty</I>, <I>Tz</I>.  If the value is a variable, it should be specified as
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+            <a href="Section_commands.html#comm">Commands</a>
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+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-addtorque-command">
+<span id="index-0"></span><h1>fix addtorque command<a class="headerlink" href="#fix-addtorque-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID addtorque Tx Ty Tz
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>addtorque = style name of this fix command</li>
+<li>Tx,Ty,Tz = torque component values (torque units)</li>
+<li>any of Tx,Ty,Tz can be a variable (see below)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix kick bead addtorque 2.0 3.0 5.0
+fix kick bead addtorque 0.0 0.0 v_oscillate
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Add a set of forces to each atom in
+the group such that:</p>
+<ul class="simple">
+<li>the components of the total torque applied on the group (around its
+center of mass) are Tx,Ty,Tz</li>
+<li>the group would move as a rigid body in the absence of other
+forces.</li>
+</ul>
+<p>This command can be used to drive a group of atoms into rotation.</p>
+<p>Any of the 3 quantities defining the torque components can be specified
+as an equal-style <a class="reference internal" href="variable.html"><em>variable</em></a>, namely <em>Tx</em>,
+<em>Ty</em>, <em>Tz</em>.  If the value is a variable, it should be specified as
 v_name, where name is the variable name.  In this case, the variable
 will be evaluated each timestep, and its value used to determine the
-torque component.
-</P>
-<P>Equal-style variables can specify formulas with various mathematical
-functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
+torque component.</p>
+<p>Equal-style variables can specify formulas with various mathematical
+functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
 keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent torque.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
-fix to add the potential "energy" inferred by the added forces to the
-system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
-output</A>.  This is a fictitious quantity but is
-needed so that the <A HREF = "minimize.html">minimize</A> command can include the
+time.  Thus it is easy to specify a time-dependent torque.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
+fix to add the potential &#8220;energy&#8221; inferred by the added forces to the
+system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.  This is a fictitious quantity but is
+needed so that the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command can include the
 forces added by this fix in a consistent manner.  I.e. there is a
 decrease in potential energy when atoms move in the direction of the
-added forces.
-</P>
-<P>This fix computes a global scalar and a global 3-vector, which can be
-accessed by various <A HREF = "Section_howto.html#howto_15">output commands</A>.
+added forces.</p>
+<p>This fix computes a global scalar and a global 3-vector, which can be
+accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.
 The scalar is the potential energy discussed above.  The vector is the
 total torque on the group of atoms before the forces on individual
 atoms are changed by the fix.  The scalar and vector values calculated
-by this fix are "extensive".
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.
-</P>
-<P>The forces due to this fix are imposed during an energy minimization,
-invoked by the <A HREF = "minimize.html">minimize</A> command.  You should not
+by this fix are &#8220;extensive&#8221;.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
+<p>The forces due to this fix are imposed during an energy minimization,
+invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.  You should not
 specify force components with a variable that has time-dependence for
 use with a minimizer, since the minimizer increments the timestep as
-the iteration count during the minimization.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the USER-MISC package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_addforce.html">fix addforce</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+the iteration count during the minimization.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the USER-MISC package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_addforce.html"><em>fix addforce</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
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+          </div>
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+  
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\ No newline at end of file
diff --git a/doc/fix_append_atoms.html b/doc/fix_append_atoms.html
index f2df056748..009f8b510d 100644
--- a/doc/fix_append_atoms.html
+++ b/doc/fix_append_atoms.html
@@ -1,123 +1,291 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>fix append/atoms command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID append/atoms face ... keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>append/atoms = style name of this fix command 
-
-<LI>face = <I>zhi</I> 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>basis</I> or <I>size</I> or <I>freq</I> or <I>temp</I> or <I>random</I> or <I>units</I>  
-
-<PRE>  <I>basis</I> values = M itype
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix append/atoms command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-append-atoms-command">
+<span id="index-0"></span><h1>fix append/atoms command<a class="headerlink" href="#fix-append-atoms-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID append/atoms face ... keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>append/atoms = style name of this fix command</li>
+<li>face = <em>zhi</em></li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>basis</em> or <em>size</em> or <em>freq</em> or <em>temp</em> or <em>random</em> or <em>units</em></li>
+</ul>
+<pre class="literal-block">
+<em>basis</em> values = M itype
     M = which basis atom
     itype = atom type (1-N) to assign to this basis atom
-  <I>size</I> args = Lz
+  <em>size</em> args = Lz
     Lz = z size of lattice region appended in a single event(distance units)
-  <I>freq</I> args = freq
+  <em>freq</em> args = freq
     freq = the number of timesteps between append events
-  <I>temp</I> args = target damp seed extent
+  <em>temp</em> args = target damp seed extent
     target = target temperature for the region between zhi-extent and zhi (temperature units)
     damp = damping parameter (time units)
     seed = random number seed for langevin kicks
     extent = extent of thermostated region (distance units)
-  <I>random</I> args = xmax ymax zmax seed
-    <I>xmax</I>, <I>ymax</I>, <I>zmax</I> = maximum displacement in particular direction (distance units)
-    <I>seed</I> = random number seed for random displacement
-  <I>units</I> value = <I>lattice</I> or <I>box</I>
-    <I>lattice</I> = the wall position is defined in lattice units
-    <I>box</I> = the wall position is defined in simulation box units 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all append/atoms zhi size 5.0 freq 295 units lattice
+  <em>random</em> args = xmax ymax zmax seed
+    <em>xmax</em>, <em>ymax</em>, <em>zmax</em> = maximum displacement in particular direction (distance units)
+    <em>seed</em> = random number seed for random displacement
+  <em>units</em> value = <em>lattice</em> or <em>box</em>
+    <em>lattice</em> = the wall position is defined in lattice units
+    <em>box</em> = the wall position is defined in simulation box units
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all append/atoms zhi size 5.0 freq 295 units lattice
 fix 4 all append/atoms zhi size 15.0 freq 5 units box
-fix A all append/atoms zhi size 1.0 freq 1000 units lattice 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This fix creates atoms on a lattice, appended on the zhi edge of the
+fix A all append/atoms zhi size 1.0 freq 1000 units lattice
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This fix creates atoms on a lattice, appended on the zhi edge of the
 system box.  This can be useful when a shock or wave is propagating
 from zlo.  This allows the system to grow with time to accommodate an
 expanding wave.  A simulation box must already exist, which is
-typically created via the <A HREF = "create_box.html">create_box</A> command.
+typically created via the <a class="reference internal" href="create_box.html"><em>create_box</em></a> command.
 Before using this command, a lattice must also be defined using the
-<A HREF = "lattice.html">lattice</A> command.
-</P>
-<P>This fix will automatically freeze atoms on the zhi edge of the
-system, so that overlaps are avoided when new atoms are appended.
-</P>
-<P>The <I>basis</I> keyword specifies an atom type that will be assigned to
+<a class="reference internal" href="lattice.html"><em>lattice</em></a> command.</p>
+<p>This fix will automatically freeze atoms on the zhi edge of the
+system, so that overlaps are avoided when new atoms are appended.</p>
+<p>The <em>basis</em> keyword specifies an atom type that will be assigned to
 specific basis atoms as they are created.  See the
-<A HREF = "lattice.html">lattice</A> command for specifics on how basis atoms are
+<a class="reference internal" href="lattice.html"><em>lattice</em></a> command for specifics on how basis atoms are
 defined for the unit cell of the lattice.  By default, all created
-atoms are assigned type = 1 unless this keyword specifies differently.
-</P>
-<P>The <I>size</I> keyword defines the size in z of the chunk of material to
-be added.
-</P>
-<P>The <I>random</I> keyword will give the atoms random displacements around
-their lattice points to simulate some initial temperature.
-</P>
-<P>The <I>temp</I> keyword will cause a region to be thermostated with a
+atoms are assigned type = 1 unless this keyword specifies differently.</p>
+<p>The <em>size</em> keyword defines the size in z of the chunk of material to
+be added.</p>
+<p>The <em>random</em> keyword will give the atoms random displacements around
+their lattice points to simulate some initial temperature.</p>
+<p>The <em>temp</em> keyword will cause a region to be thermostated with a
 Langevin thermostat on the zhi boundary.  The size of the region is
-measured from zhi and is set with the <I>extent</I> argument.
-</P>
-<P>The <I>units</I> keyword determines the meaning of the distance units used
+measured from zhi and is set with the <em>extent</em> argument.</p>
+<p>The <em>units</em> keyword determines the meaning of the distance units used
 to define a wall position, but only when a numeric constant is used.
-A <I>box</I> value selects standard distance units as defined by the
-<A HREF = "units.html">units</A> command, e.g. Angstroms for units = real or metal.
-A <I>lattice</I> value means the distance units are in lattice spacings.
-The <A HREF = "lattice.html">lattice</A> command must have been previously used to
-define the lattice spacings.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+A <em>box</em> value selects standard distance units as defined by the
+<a class="reference internal" href="units.html"><em>units</em></a> command, e.g. Angstroms for units = real or metal.
+A <em>lattice</em> value means the distance units are in lattice spacings.
+The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have been previously used to
+define the lattice spacings.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix style is part of the SHOCK package.  It is only enabled if
-LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>The boundary on which atoms are added with append/atoms must be
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
+This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix style is part of the SHOCK package.  It is only enabled if
+LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>The boundary on which atoms are added with append/atoms must be
 shrink/minimum.  The opposite boundary may be any boundary type other
-than periodic.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_wall_piston.html">fix wall/piston</A> command
-</P>
-<P><B>Default:</B>
-</P>
-<P>The keyword defaults are size = 0.0, freq = 0, units = lattice.  All
-added atoms are of type 1 unless the basis keyword is used.
-</P>
-</HTML>
+than periodic.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_wall_piston.html"><em>fix wall/piston</em></a> command</p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The keyword defaults are size = 0.0, freq = 0, units = lattice.  All
+added atoms are of type 1 unless the basis keyword is used.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
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diff --git a/doc/fix_atc.html b/doc/fix_atc.html
index 86db400873..fc3a49435f 100644
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+++ b/doc/fix_atc.html
@@ -1,258 +1,434 @@
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-
-
-<HR>
-
-<H3>fix atc command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix <fixID> <group> atc <type> <parameter_file> 
-</PRE>
-<LI>fixID = name of fix 
-
-<LI>group = name of group fix is to be applied 
-
-<LI>type = <I>thermal</I> or <I>two_temperature</I> or <I>hardy</I> or <I>field</I> 
-
-<PRE> <I>thermal</I> = thermal coupling with fields: temperature
- <I>two_temperature</I> = electron-phonon coupling with field: temperature and electron_temperature
- <I>hardy</I> = on-the-fly post-processing using kernel localization functions (see "related" section for possible fields) 
- <I>field</I> = on-the-fly post-processing using mesh-based localization functions (see "related" section for possible fields) 
-</PRE>
-<LI>parameter_file = name of the file with material parameters. Note: Neither hardy nor field requires a parameter file 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix AtC internal atc thermal Ar_thermal.dat 
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix atc command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-atc-command">
+<span id="index-0"></span><h1>fix atc command<a class="headerlink" href="#fix-atc-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix &lt;fixID&gt; &lt;group&gt; atc &lt;type&gt; &lt;parameter_file&gt;
+</pre></div>
+</div>
+<ul class="simple">
+<li>fixID = name of fix</li>
+<li>group = name of group fix is to be applied</li>
+<li>type = <em>thermal</em> or <em>two_temperature</em> or <em>hardy</em> or <em>field</em></li>
+</ul>
+<pre class="literal-block">
+<em>thermal</em> = thermal coupling with fields: temperature
+ <em>two_temperature</em> = electron-phonon coupling with field: temperature and electron_temperature
+ <em>hardy</em> = on-the-fly post-processing using kernel localization functions (see &quot;related&quot; section for possible fields)
+ <em>field</em> = on-the-fly post-processing using mesh-based localization functions (see &quot;related&quot; section for possible fields)
+</pre>
+<ul class="simple">
+<li>parameter_file = name of the file with material parameters. Note: Neither hardy nor field requires a parameter file</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix AtC internal atc thermal Ar_thermal.dat
 fix AtC internal atc two_temperature Ar_ttm.mat
 fix AtC internal atc hardy
-fix AtC internal atc field 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This fix is the beginning to creating a coupled FE/MD simulation and/or an on-the-fly estimation of continuum fields. The coupled versions of this fix do Verlet integration and the post-processing does not. After instantiating this fix, several other fix_modify commands will be needed to set up the problem, e.g. define the finite element mesh and prescribe initial and boundary conditions.
-</P>
-<CENTER><IMG SRC = "JPG/atc_nanotube.jpg">
-</CENTER>
-<PRE>The following coupling example is typical, but non-exhaustive:
- # ... commands to create and initialize the MD system 
-</PRE>
-<PRE> # initial fix to designate coupling type and group to apply it to 
- # tag group physics material_file 
- fix AtC internal atc thermal Ar_thermal.mat 
-</PRE>
-<PRE> # create a uniform 12 x 2 x 2 mesh that covers region contain the group 
- # nx ny nz region periodicity 
- fix_modify AtC mesh create 12 2 2 mdRegion f p p 
-</PRE>
-<PRE> # specify the control method for the type of coupling 
- # physics control_type 
- fix_modify AtC thermal control flux 
-</PRE>
-<PRE> # specify the initial values for the empirical field "temperature" 
- # field node_group value 
- fix_modify AtC initial temperature all 30 
-</PRE>
-<PRE> # create an output stream for nodal fields 
- # filename output_frequency 
- fix_modify AtC output atc_fe_output 100 
-</PRE>
-<PRE> run 1000 
-</PRE>
-<P>likewise for this post-processing example: 
-</P>
-<PRE> # ... commands to create and initialize the MD system 
-</PRE>
-<PRE> # initial fix to designate post-processing and the group to apply it to 
- # no material file is allowed nor required 
- fix AtC internal atc hardy 
-</PRE>
-<PRE> # for hardy fix, specific kernel function (function type and range) to # be used as a localization function 
- fix AtC kernel quartic_sphere 10.0 
-</PRE>
-<PRE> # create a uniform 1 x 1 x 1 mesh that covers region contain the group 
- # with periodicity this effectively creats a system average 
- fix_modify AtC mesh create 1 1 1 box p p p 
-</PRE>
-<PRE> # change from default lagrangian map to eulerian 
- # refreshed every 100 steps 
- fix_modify AtC atom_element_map eulerian 100 
-</PRE>
-<PRE> # start with no field defined 
- # add mass density, potential energy density, stress and temperature 
- fix_modify AtC fields add density energy stress temperature 
-</PRE>
-<PRE> # create an output stream for nodal fields 
- # filename output_frequency 
- fix_modify AtC output nvtFE 100 text 
-</PRE>
-<PRE> run 1000 
-</PRE>
-<P>the mesh's linear interpolation functions can be used as the localization function 
- by using the field option: 
-</P>
-<P> fix AtC internal atc field 
-</P>
-<P> fix_modify AtC mesh create 1 1 1 box p p p 
-</P>
-<P> ... 
-</P>
-<P>Note coupling and post-processing can be combined in the same simulations using separate fixes. 
-</P>
-<HR>
+fix AtC internal atc field
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This fix is the beginning to creating a coupled FE/MD simulation and/or an on-the-fly estimation of continuum fields. The coupled versions of this fix do Verlet integration and the post-processing does not. After instantiating this fix, several other fix_modify commands will be needed to set up the problem, e.g. define the finite element mesh and prescribe initial and boundary conditions.</p>
+<img alt="_images/atc_nanotube.jpg" class="align-center" src="_images/atc_nanotube.jpg" />
+<div class="highlight-python"><div class="highlight"><pre>The following coupling example is typical, but non-exhaustive:
+ # ... commands to create and initialize the MD system
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre># initial fix to designate coupling type and group to apply it to
+ # tag group physics material_file
+ fix AtC internal atc thermal Ar_thermal.mat
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre># create a uniform 12 x 2 x 2 mesh that covers region contain the group
+ # nx ny nz region periodicity
+ fix_modify AtC mesh create 12 2 2 mdRegion f p p
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre># specify the control method for the type of coupling
+ # physics control_type
+ fix_modify AtC thermal control flux
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre># specify the initial values for the empirical field &quot;temperature&quot;
+ # field node_group value
+ fix_modify AtC initial temperature all 30
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre># create an output stream for nodal fields
+ # filename output_frequency
+ fix_modify AtC output atc_fe_output 100
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>run 1000
+</pre></div>
+</div>
+<p>likewise for this post-processing example:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="c"># ... commands to create and initialize the MD system</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre># initial fix to designate post-processing and the group to apply it to
+ # no material file is allowed nor required
+ fix AtC internal atc hardy
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre># for hardy fix, specific kernel function (function type and range) to # be used as a localization function
+ fix AtC kernel quartic_sphere 10.0
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre># create a uniform 1 x 1 x 1 mesh that covers region contain the group
+ # with periodicity this effectively creats a system average
+ fix_modify AtC mesh create 1 1 1 box p p p
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre># change from default lagrangian map to eulerian
+ # refreshed every 100 steps
+ fix_modify AtC atom_element_map eulerian 100
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre># start with no field defined
+ # add mass density, potential energy density, stress and temperature
+ fix_modify AtC fields add density energy stress temperature
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre># create an output stream for nodal fields
+ # filename output_frequency
+ fix_modify AtC output nvtFE 100 text
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>run 1000
+</pre></div>
+</div>
+<dl class="docutils">
+<dt>the mesh&#8217;s linear interpolation functions can be used as the localization function</dt>
+<dd>by using the field option:</dd>
+</dl>
+<p>fix AtC internal atc field</p>
+<p>fix_modify AtC mesh create 1 1 1 box p p p</p>
+<p>...</p>
+<p>Note coupling and post-processing can be combined in the same simulations using separate fixes.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options relevant to this fix are listed below.  No global scalar or vector or per-atom quantities are stored by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>Thermal and two_temperature (coupling) types use a Verlet time-integration algorithm. The hardy type does not contain its own time-integrator and must be used with a separate fix that does contain one, e.g. nve, nvt, etc.</p>
+<ul class="simple">
+<li>Currently,</li>
+<li><ul class="first">
+<li>the coupling is restricted to thermal physics</li>
+</ul>
+</li>
+<li><ul class="first">
+<li>the FE computations are done in serial on each processor.</li>
+</ul>
+</li>
+</ul>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p>After specifying this fix in your input script, several other <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> commands are used to setup the problem, e.g. define the finite element mesh and prescribe initial and boundary conditions.</p>
+<p>fix_modify commands for setup:</p>
+<ul class="simple">
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">mesh</span> <span class="pre">create</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">mesh</span> <span class="pre">quadrature</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">mesh</span> <span class="pre">read</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">mesh</span> <span class="pre">write</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">mesh</span> <span class="pre">create_nodeset</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">mesh</span> <span class="pre">add_to_nodeset</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">mesh</span> <span class="pre">create_faceset</span> <span class="pre">box</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">mesh</span> <span class="pre">create_faceset</span> <span class="pre">plane</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">mesh</span> <span class="pre">create_elementset</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">mesh</span> <span class="pre">delete_elements</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">mesh</span> <span class="pre">nodeset_to_elementset</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">boundary</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">internal_quadrature</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">time_integration</span> <span class="pre">(thermal)</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">time_integration</span> <span class="pre">(momentum)</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">extrinsic</span> <span class="pre">electron_integration</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">internal_element_set</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">decomposition</span></code></li>
+</ul>
+<p>fix_modify commands for boundary and initial conditions:</p>
+<ul class="simple">
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">initial</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">fix</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">unfix</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">fix_flux</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">unfix_flux</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">source</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">remove_source</span></code></li>
+</ul>
+<p>fix_modify commands for control and filtering:</p>
+<ul class="simple">
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">control</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">control</span> <span class="pre">thermal</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">control</span> <span class="pre">thermal</span> <span class="pre">correction_max_iterations</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">control</span> <span class="pre">momentum</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">control</span> <span class="pre">localized_lambda</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">control</span> <span class="pre">lumped_lambda_solve</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">control</span> <span class="pre">mask_direction</span></code> control</li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">filter</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">filter</span> <span class="pre">scale</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">filter</span> <span class="pre">type</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">equilibrium_start</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">extrinsic</span> <span class="pre">exchange</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">poisson_solver</span></code></li>
+</ul>
+<p>fix_modify commands for output:</p>
+<ul class="simple">
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">output</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">output</span> <span class="pre">nodeset</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">output</span> <span class="pre">elementset</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">output</span> <span class="pre">boundary_integral</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">output</span> <span class="pre">contour_integral</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">mesh</span> <span class="pre">output</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">write_restart</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">read_restart</span></code></li>
+</ul>
+<p>fix_modify commands for post-processing:</p>
+<ul class="simple">
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">kernel</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">fields</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">grdients</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">rates</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">computes</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">on_the_fly</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">pair_interactions/bond_interactions</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">sample_frequency</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">set</span></code></li>
+</ul>
+<p>miscellaneous fix_modify commands:</p>
+<ul class="simple">
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">atom_element_map</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">atom_weight</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">write_atom_weights</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">reset_time</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">reset_atomic_reference_positions</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">fe_md_boundary</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">boundary_faceset</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">consistent_fe_initialization</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">mass_matrix</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">material</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">atomic_charge</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">source_integration</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">temperature_definition</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">track_displacement</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">boundary_dynamics</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">add_species</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">add_molecule</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">remove_species</span></code></li>
+<li><code class="xref doc docutils literal"><span class="pre">fix_modify</span> <span class="pre">AtC</span> <span class="pre">remove_molecule</span></code></li>
+</ul>
+<p>Note: a set of example input files with the attendant material files are included with this package</p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>None</p>
+<hr class="docutils" />
+<p>For detailed exposition of the theory and algorithms please see:</p>
+<p id="wagner"><strong>(Wagner)</strong> Wagner, GJ; Jones, RE; Templeton, JA; Parks, MA, &#8220;An atomistic-to-continuum coupling method for heat transfer in solids.&#8221; Special Issue of Computer Methods and Applied Mechanics (2008) 197:3351.</p>
+<p id="zimmeman2004"><strong>(Zimmerman2004)</strong> Zimmerman, JA; Webb, EB; Hoyt, JJ;. Jones, RE; Klein, PA; Bammann, DJ, &#8220;Calculation of stress in atomistic simulation.&#8221; Special Issue of Modelling and Simulation in Materials Science and Engineering (2004), 12:S319.</p>
+<p id="zimmerman2010"><strong>(Zimmerman2010)</strong> Zimmerman, JA; Jones, RE; Templeton, JA, &#8220;A material frame approach for evaluating continuum variables in atomistic simulations.&#8221; Journal of Computational Physics (2010), 229:2364.</p>
+<p id="templeton2010"><strong>(Templeton2010)</strong> Templeton, JA; Jones, RE; Wagner, GJ, &#8220;Application of a field-based method to spatially varying thermal transport problems in molecular dynamics.&#8221; Modelling and Simulation in Materials Science and Engineering (2010), 18:085007.</p>
+<p id="jones"><strong>(Jones)</strong> Jones, RE; Templeton, JA; Wagner, GJ; Olmsted, D; Modine, JA, &#8220;Electron transport enhanced molecular dynamics for metals and semi-metals.&#8221; International Journal for Numerical Methods in Engineering (2010), 83:940.</p>
+<p id="templeton2011"><strong>(Templeton2011)</strong> Templeton, JA; Jones, RE; Lee, JW; Zimmerman, JA; Wong, BM, &#8220;A long-range electric field solver for molecular dynamics based on atomistic-to-continuum modeling.&#8221; Journal of Chemical Theory and Computation (2011), 7:1736.</p>
+<p id="mandadapu"><strong>(Mandadapu)</strong> Mandadapu, KK; Templeton, JA; Lee, JW, &#8220;Polarization as a field variable from molecular dynamics simulations.&#8221; Journal of Chemical Physics (2013), 139:054115.</p>
+<p>Please refer to the standard finite element (FE) texts, e.g. T.J.R Hughes &#8221; The finite element method &#8221;, Dover 2003, for the basics of FE simulation.</p>
+</div>
+</div>
 
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart files</A>.  The <A HREF = "fix_modify.html">fix_modify</A> options relevant to this fix are listed below.  No global scalar or vector or per-atom quantities are stored by this fix for access by various <A HREF = "Section_howto.html#howto_15">output commands</A>.  No parameter of this fix can be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>Thermal and two_temperature (coupling) types use a Verlet time-integration algorithm. The hardy type does not contain its own time-integrator and must be used with a separate fix that does contain one, e.g. nve, nvt, etc. 
-</P>
-<UL><LI>Currently, 
-<LI>- the coupling is restricted to thermal physics 
-<LI>- the FE computations are done in serial on each processor. 
-</UL>
-<P><B>Related commands:</B>
-</P>
-<P>After specifying this fix in your input script, several other <A HREF = "fix_modify.html">fix_modify</A> commands are used to setup the problem, e.g. define the finite element mesh and prescribe initial and boundary conditions.
-</P>
-<P>fix_modify commands for setup: 
-</P>
-<UL><LI><A HREF = "USER/atc/man_mesh_create.html">fix_modify AtC mesh create</A>
-<LI><A HREF = "USER/atc/man_mesh_quadrature.html">fix_modify AtC mesh quadrature</A>
-<LI><A HREF = "USER/atc/man_mesh_read.html">fix_modify AtC mesh read</A>
-<LI><A HREF = "USER/atc/man_mesh_write.html">fix_modify AtC mesh write</A>
-<LI><A HREF = "USER/atc/man_mesh_create_nodeset.html">fix_modify AtC mesh create_nodeset</A>
-<LI><A HREF = "USER/atc/man_mesh_add_to_nodeset.html">fix_modify AtC mesh add_to_nodeset</A>
-<LI><A HREF = "USER/atc/man_mesh_create_faceset_box.html">fix_modify AtC mesh create_faceset box</A>
-<LI><A HREF = "USER/atc/man_mesh_create_faceset_plane.html">fix_modify AtC mesh create_faceset plane</A>
-<LI><A HREF = "USER/atc/man_mesh_create_elementset.html">fix_modify AtC mesh create_elementset</A>
-<LI><A HREF = "USER/atc/man_mesh_delete_elements.html">fix_modify AtC mesh delete_elements</A>
-<LI><A HREF = "USER/atc/man_mesh_nodeset_to_elementset.html">fix_modify AtC mesh nodeset_to_elementset</A>
-<LI><A HREF = "USER/atc/man_boundary.html">fix_modify AtC boundary</A>
-<LI><A HREF = "USER/atc/man_internal_quadrature.html">fix_modify AtC internal_quadrature</A>
-<LI><A HREF = "USER/atc/man_thermal_time_integration.html">fix_modify AtC time_integration (thermal)</A>
-<LI><A HREF = "USER/atc/man_momentum_time_integration.html">fix_modify AtC time_integration (momentum)</A>
-<LI><A HREF = "USER/atc/man_electron_integration.html">fix_modify AtC extrinsic electron_integration</A>
-<LI><A HREF = "USER/atc/man_internal_element_set.html">fix_modify AtC internal_element_set</A>
-<LI><A HREF = "USER/atc/man_decomposition.html">fix_modify AtC decomposition</A> 
-</UL>
-<P>fix_modify commands for boundary and initial conditions:
-</P>
-<UL><LI><A HREF = "USER/atc/man_initial.html">fix_modify AtC initial</A>
-<LI><A HREF = "USER/atc/man_fix_nodes.html">fix_modify AtC fix</A>
-<LI><A HREF = "USER/atc/man_unfix_nodes.html">fix_modify AtC unfix</A>
-<LI><A HREF = "USER/atc/man_fix_flux.html">fix_modify AtC fix_flux</A>
-<LI><A HREF = "USER/atc/man_unfix_flux.html">fix_modify AtC unfix_flux</A>
-<LI><A HREF = "USER/atc/man_source.html">fix_modify AtC source</A>
-<LI><A HREF = "USER/atc/man_remove_source.html">fix_modify AtC remove_source</A> 
-</UL>
-<P>fix_modify commands for control and filtering: 
-</P>
-<UL><LI><A HREF = "USER/atc/man_control.html">fix_modify AtC control</A>
-<LI><A HREF = "USER/atc/man_control_thermal.html">fix_modify AtC control thermal</A>
-<LI><A HREF = "USER/atc/man_control_thermal_correction_max_iterations.html">fix_modify AtC control thermal correction_max_iterations</A>
-<LI><A HREF = "USER/atc/man_control_momentum.html">fix_modify AtC control momentum</A>
-<LI><A HREF = "USER/atc/man_localized_lambda.html">fix_modify AtC control localized_lambda</A>
-<LI><A HREF = "USER/atc/man_lumped_lambda_solve.html">fix_modify AtC control lumped_lambda_solve</A>
-<LI><A HREF = "USER/atc/man_mask_direction.html">fix_modify AtC control mask_direction</A> control
-<LI><A HREF = "USER/atc/man_time_filter.html">fix_modify AtC filter</A>
-<LI><A HREF = "USER/atc/man_filter_scale.html">fix_modify AtC filter scale</A>
-<LI><A HREF = "USER/atc/man_filter_type.html">fix_modify AtC filter type</A>
-<LI><A HREF = "USER/atc/man_equilibrium_start.html">fix_modify AtC equilibrium_start</A>
-<LI><A HREF = "USER/atc/man_extrinsic_exchange.html">fix_modify AtC extrinsic exchange</A>
-<LI><A HREF = "USER/atc/man_poisson_solver.html">fix_modify AtC poisson_solver</A> 
-</UL>
-<P>fix_modify commands for output: 
-</P>
-<UL><LI><A HREF = "USER/atc/man_output.html">fix_modify AtC output</A>
-<LI><A HREF = "USER/atc/man_output_nodeset.html">fix_modify AtC output nodeset</A>
-<LI><A HREF = "USER/atc/man_output_elementset.html">fix_modify AtC output elementset</A>
-<LI><A HREF = "USER/atc/man_boundary_integral.html">fix_modify AtC output boundary_integral</A>
-<LI><A HREF = "USER/atc/man_contour_integral.html">fix_modify AtC output contour_integral</A>
-<LI><A HREF = "USER/atc/man_mesh_output.html">fix_modify AtC mesh output</A>
-<LI><A HREF = "USER/atc/man_write_restart.html">fix_modify AtC write_restart</A>
-<LI><A HREF = "USER/atc/man_read_restart.html">fix_modify AtC read_restart</A> 
-</UL>
-<P>fix_modify commands for post-processing: 
-</P>
-<UL><LI><A HREF = "USER/atc/man_hardy_kernel.html">fix_modify AtC kernel</A>
-<LI><A HREF = "USER/atc/man_hardy_fields.html">fix_modify AtC fields</A>
-<LI><A HREF = "USER/atc/man_hardy_gradients.html">fix_modify AtC grdients</A>
-<LI><A HREF = "USER/atc/man_hardy_rates.html">fix_modify AtC rates</A>
-<LI><A HREF = "USER/atc/man_hardy_computes.html">fix_modify AtC computes</A>
-<LI><A HREF = "USER/atc/man_hardy_on_the_fly.html">fix_modify AtC on_the_fly</A>
-<LI><A HREF = "USER/atc/man_pair_interactions.html">fix_modify AtC pair_interactions/bond_interactions</A>
-<LI><A HREF = "USER/atc/man_sample_frequency.html">fix_modify AtC sample_frequency</A>
-<LI><A HREF = "USER/atc/man_set.html">fix_modify AtC set</A> 
-</UL>
-<P>miscellaneous fix_modify commands: 
-</P>
-<UL><LI><A HREF = "USER/atc/man_atom_element_map.html">fix_modify AtC atom_element_map</A>
-<LI><A HREF = "USER/atc/man_atom_weight.html">fix_modify AtC atom_weight</A>
-<LI><A HREF = "USER/atc/man_write_atom_weights.html">fix_modify AtC write_atom_weights</A>
-<LI><A HREF = "USER/atc/man_reset_time.html">fix_modify AtC reset_time</A>
-<LI><A HREF = "USER/atc/man_reset_atomic_reference_positions.html">fix_modify AtC reset_atomic_reference_positions</A>
-<LI><A HREF = "USER/atc/man_fe_md_boundary.html">fix_modify AtC fe_md_boundary</A>
-<LI><A HREF = "USER/atc/man_boundary_faceset.html">fix_modify AtC boundary_faceset</A>
-<LI><A HREF = "USER/atc/man_consistent_fe_initialization.html">fix_modify AtC consistent_fe_initialization</A>
-<LI><A HREF = "USER/atc/man_mass_matrix.html">fix_modify AtC mass_matrix</A>
-<LI><A HREF = "USER/atc/man_material.html">fix_modify AtC material</A>
-<LI><A HREF = "USER/atc/man_atomic_charge.html">fix_modify AtC atomic_charge</A>
-<LI><A HREF = "USER/atc/man_source_integration.html">fix_modify AtC source_integration</A>
-<LI><A HREF = "USER/atc/man_temperature_definition.html">fix_modify AtC temperature_definition</A>
-<LI><A HREF = "USER/atc/man_track_displacement.html">fix_modify AtC track_displacement</A>
-<LI><A HREF = "USER/atc/man_boundary_dynamics.html">fix_modify AtC boundary_dynamics</A>
-<LI><A HREF = "USER/atc/man_add_species.html">fix_modify AtC add_species</A>
-<LI><A HREF = "USER/atc/man_add_molecule.html">fix_modify AtC add_molecule</A>
-<LI><A HREF = "USER/atc/man_remove_species.html">fix_modify AtC remove_species</A>
-<LI><A HREF = "USER/atc/man_remove_molecule.html">fix_modify AtC remove_molecule</A> 
-</UL>
-<P>Note: a set of example input files with the attendant material files are included with this package 
-</P>
-<P><B>Default:</B>
-None 
-</P>
-<HR>
 
-<P>For detailed exposition of the theory and algorithms please see:
-</P>
-<A NAME = "Wagner"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Wagner)</B> Wagner, GJ; Jones, RE; Templeton, JA; Parks, MA, "An atomistic-to-continuum coupling method for heat transfer in solids." Special Issue of Computer Methods and Applied Mechanics (2008) 197:3351. 
-</P>
-<A NAME = "Zimmeman2004"></A>
+  <hr/>
 
-<P><B>(Zimmerman2004)</B> Zimmerman, JA; Webb, EB; Hoyt, JJ;. Jones, RE; Klein, PA; Bammann, DJ, "Calculation of stress in atomistic simulation." Special Issue of Modelling and Simulation in Materials Science and Engineering (2004), 12:S319. 
-</P>
-<A NAME = "Zimmerman2010"></A>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
 
-<P><B>(Zimmerman2010)</B> Zimmerman, JA; Jones, RE; Templeton, JA, "A material frame approach for evaluating continuum variables in atomistic simulations." Journal of Computational Physics (2010), 229:2364. 
-</P>
-<A NAME = "Templeton2010"></A>
+</footer>
 
-<P><B>(Templeton2010)</B> Templeton, JA; Jones, RE; Wagner, GJ, "Application of a field-based method to spatially varying thermal transport problems in molecular dynamics." Modelling and Simulation in Materials Science and Engineering (2010), 18:085007. 
-</P>
-<A NAME = "Jones"></A>
+        </div>
+      </div>
 
-<P><B>(Jones)</B> Jones, RE; Templeton, JA; Wagner, GJ; Olmsted, D; Modine, JA, "Electron transport enhanced molecular dynamics for metals and semi-metals." International Journal for Numerical Methods in Engineering (2010), 83:940. 
-</P>
-<A NAME = "Templeton2011"></A>
+    </section>
 
-<P><B>(Templeton2011)</B> Templeton, JA; Jones, RE; Lee, JW; Zimmerman, JA; Wong, BM, "A long-range electric field solver for molecular dynamics based on atomistic-to-continuum modeling." Journal of Chemical Theory and Computation (2011), 7:1736. 
-</P>
-<A NAME = "Mandadapu"></A>
+  </div>
+  
 
-<P><B>(Mandadapu)</B> Mandadapu, KK; Templeton, JA; Lee, JW, "Polarization as a field variable from molecular dynamics simulations." Journal of Chemical Physics (2013), 139:054115. 
-</P>
-<P>Please refer to the standard finite element (FE) texts, e.g. T.J.R Hughes " The finite element method ", Dover 2003, for the basics of FE simulation.
-</P>
-</HTML>
+
+  
+
+    <script type="text/javascript">
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\ No newline at end of file
diff --git a/doc/fix_atom_swap.html b/doc/fix_atom_swap.html
index 739845a391..db6450a67d 100644
--- a/doc/fix_atom_swap.html
+++ b/doc/fix_atom_swap.html
@@ -1,100 +1,206 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-
-
-<HR>
-
-<H3>fix atom/swap command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID atom/swap N X seed T keyword values ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>atom/swap = style name of this fix command 
-
-<LI>N = invoke this fix every N steps 
-
-<LI>X = number of swaps to attempt every N steps 
-
-<LI>seed = random # seed (positive integer) 
-
-<LI>T = scaling temperature of the MC swaps (temperature units) 
-
-<LI>one or more keyword/value pairs may be appended to args 
-
-<LI>keyword = <I>types</I> or <I>delta_mu</I> or <I>ke</I> or <I>semi-grand</I> or <I>region</I> 
-
-<PRE>  <I>types</I> values = two or more atom types
-  <I>delta_mu</I> values = number_of_types-1 relative chemical potentials (energy units)
-  <I>ke</I> value = <I>no</I> or <I>yes</I>
-    <I>no</I> = no conservation of kinetic energy after atom swaps
-    <I>yes</I> = kinetic energy is conserved after atom swaps
-  <I>semi-grand</I> value = <I>no</I> or <I>yes</I>
-    <I>no</I> = particle type counts and fractions conserved
-    <I>yes</I> = semi-grand canonical ensemble, particle fractions not conserved
-  <I>region</I> value = region-ID
-    region-ID = ID of region to use as an exchange/move volume 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 2 all atom/swap 1 1 29494 300.0 ke no types 1 2
-fix myFix all atom/swap 100 1 12345 298.0 region my_swap_region types 5 6 
-fix SGMC all atom/swap 1 100 345 1.0 semi-grand yes types 1 2 3 delta_mu 4.3 -5.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This fix performs Monte Carlo swaps of atoms of one given atom type
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
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+      
+    <li>fix atom/swap command</li>
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+            <a href="Section_commands.html#comm">Commands</a>
+        
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+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-atom-swap-command">
+<span id="index-0"></span><h1>fix atom/swap command<a class="headerlink" href="#fix-atom-swap-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID atom/swap N X seed T keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>atom/swap = style name of this fix command</li>
+<li>N = invoke this fix every N steps</li>
+<li>X = number of swaps to attempt every N steps</li>
+<li>seed = random # seed (positive integer)</li>
+<li>T = scaling temperature of the MC swaps (temperature units)</li>
+<li>one or more keyword/value pairs may be appended to args</li>
+<li>keyword = <em>types</em> or <em>delta_mu</em> or <em>ke</em> or <em>semi-grand</em> or <em>region</em></li>
+</ul>
+<pre class="literal-block">
+<em>types</em> values = two or more atom types
+  <em>delta_mu</em> values = number_of_types-1 relative chemical potentials (energy units)
+  <em>ke</em> value = <em>no</em> or <em>yes</em>
+    <em>no</em> = no conservation of kinetic energy after atom swaps
+    <em>yes</em> = kinetic energy is conserved after atom swaps
+  <em>semi-grand</em> value = <em>no</em> or <em>yes</em>
+    <em>no</em> = particle type counts and fractions conserved
+    <em>yes</em> = semi-grand canonical ensemble, particle fractions not conserved
+  <em>region</em> value = region-ID
+    region-ID = ID of region to use as an exchange/move volume
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 2 all atom/swap 1 1 29494 300.0 ke no types 1 2
+fix myFix all atom/swap 100 1 12345 298.0 region my_swap_region types 5 6
+fix SGMC all atom/swap 1 100 345 1.0 semi-grand yes types 1 2 3 delta_mu 4.3 -5.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This fix performs Monte Carlo swaps of atoms of one given atom type
 with atoms of the other given atom types. The specified T is used in
-the Metropolis criterion dictating swap probabilities.
-</P>
-<P>Perform X swaps of atoms of one type with atoms of another type
+the Metropolis criterion dictating swap probabilities.</p>
+<p>Perform X swaps of atoms of one type with atoms of another type
 according to a Monte Carlo probability. Swap candidates must be in the
 fix group, must be in the region (if specified), and must be of one of
 the listed types. Swaps are attempted between candidates that are
 chosen randomly with equal probability among the candidate
 atoms. Swaps are not attempted between atoms of the same type since
-nothing would happen.
-</P>
-<P>All atoms in the simulation domain can be moved using regular time
-integration displacements, e.g. via <A HREF = "fix_nvt.html">fix_nvt</A>, resulting
+nothing would happen.</p>
+<p>All atoms in the simulation domain can be moved using regular time
+integration displacements, e.g. via <code class="xref doc docutils literal"><span class="pre">fix_nvt</span></code>, resulting
 in a hybrid MC+MD simulation. A smaller-than-usual timestep size may
 be needed when running such a hybrid simulation, especially if the
-swapped atoms are not well equilibrated.
-</P>
-<P>The <I>types</I> keyword is required. At least two atom types must be
-specified.
-</P>
-<P>The <I>ke</I> keyword can be set to <I>no</I> to turn off kinetic energy
-conservation for swaps. The default is <I>yes</I>, which means that swapped
+swapped atoms are not well equilibrated.</p>
+<p>The <em>types</em> keyword is required. At least two atom types must be
+specified.</p>
+<p>The <em>ke</em> keyword can be set to <em>no</em> to turn off kinetic energy
+conservation for swaps. The default is <em>yes</em>, which means that swapped
 atoms have their velocities scaled by the ratio of the masses of the
 swapped atom types. This ensures that the kinetic energy of each atom
 is the same after the swap as it was before the swap, even though the
-atom masses have changed.
-</P>
-<P>The <I>semi-grand</I> keyword can be set to <I>yes</I> to switch to the
-semi-grand canonical ensemble as discussed in <A HREF = "#Sadigh">(Sadigh)</A>. This
+atom masses have changed.</p>
+<p>The <em>semi-grand</em> keyword can be set to <em>yes</em> to switch to the
+semi-grand canonical ensemble as discussed in <a class="reference internal" href="#sadigh"><span>(Sadigh)</span></a>. This
 means that the total number of each particle type does not need to be
-conserved. The default is <I>no</I>, which means that the only kind of swap
+conserved. The default is <em>no</em>, which means that the only kind of swap
 allowed exchanges an atom of one type with an atom of a different
 given type. In other words, the relative mole fractions of the swapped
 atoms remains constant. Whereas in the semi-grand canonical ensemble,
 the composition of the system can change. Note that when using
-<I>semi-grand</I>, all atoms in the fix group are eligible for attempted
+<em>semi-grand</em>, all atoms in the fix group are eligible for attempted
 conversion to one of the given types, even if its current type is not
 one of the given types. An attempt is made to switch the selected atom
-to one of the listed <I>types</I> with equal probability. Acceptance of
-each attempt depends upon the Metropolis criterion.
-</P>
-<P>The <I>delta_mu</I> keyword allows users to specify non-zero chemical
+to one of the listed <em>types</em> with equal probability. Acceptance of
+each attempt depends upon the Metropolis criterion.</p>
+<p>The <em>delta_mu</em> keyword allows users to specify non-zero chemical
 potentials for each of the atom types. All chemical potentials are
 relative to the first atom type, so no value is given for the first
 atom type. These parameters are useful for semi-grand canonical
@@ -102,98 +208,148 @@ ensemble simulations where it may be desirable to actively control the
 composition of the system. When given, there must be ntypes-1 values
 given, where ntypes is the number of atom types in the simulated
 system. Note that a value for delta_mu is required for all atom types
-when using <I>semi-grand</I>, even for atom types not listed following the
-<I>types</I> keyword. This is because when using <I>semi-grand</I>, it is
+when using <em>semi-grand</em>, even for atom types not listed following the
+<em>types</em> keyword. This is because when using <em>semi-grand</em>, it is
 possible that any of the atom types in the system could be part of the
 fix group and therefore are eligible for swapping to one of the listed
-atom types.
-</P>
-<P>This command may optionally use the <I>region</I> keyword to define swap
+atom types.</p>
+<p>This command may optionally use the <em>region</em> keyword to define swap
 volume.  The specified region must have been previously defined with a
-<A HREF = "region.html">region</A> command.  It must be defined with side = <I>in</I>.
+<a class="reference internal" href="region.html"><em>region</em></a> command.  It must be defined with side = <em>in</em>.
 Swap attempts occur only between atoms that are both within the
-specified region. Swaps are not otherwise attempted.
-</P>
-<P>You should ensure you do not swap atoms belonging to a molecule, or
+specified region. Swaps are not otherwise attempted.</p>
+<p>You should ensure you do not swap atoms belonging to a molecule, or
 LAMMPS will soon generate an error when it tries to find those atoms.
 LAMMPS will warn you if any of the atoms eligible for swapping have a
 non-zero molecule ID, but does not check for this at the time of
-swapping.
-</P>
-<P>This fix checks to ensure all atoms of the given types have the same
-atomic charge. LAMMPS doesn't enforce this in general, but it is
+swapping.</p>
+<p>This fix checks to ensure all atoms of the given types have the same
+atomic charge. LAMMPS doesn&#8217;t enforce this in general, but it is
 needed for this fix to simplify the swapping procedure. Successful
-swaps will swap the atom type and charge of the swapped atoms.
-</P>
-<P>Since this fix computes total potential energies before and after
+swaps will swap the atom type and charge of the swapped atoms.</p>
+<p>Since this fix computes total potential energies before and after
 proposed swaps, so even complicated potential energy calculations are
-OK, including the following:
-</P>
-<UL><LI>  long-range electrostatics (kspace)
-<LI>  many body pair styles
-<LI>  hybrid pair styles
-<LI>  eam pair styles
-<LI>  triclinic systems 
-<LI>  need to include potential energy contributions from other fixes 
-</UL>
-<P>Some fixes have an associated potential energy. Examples of such fixes
-include: <A HREF = "fix_efield.html">efield</A>, <A HREF = "fix_gravity.html">gravity</A>, 
-<A HREF = "fix_addforce.html">addforce</A>, <A HREF = "fix_langevin.html">langevin</A>, 
-<A HREF = "fix_restrain.html">restrain</A>, <A HREF = "fix_temp_berendsen.html">temp/berendsen</A>, 
-<A HREF = "fix_temp_rescale.html">temp/rescale</A>, and <A HREF = "fix_wall.html">wall fixes</A>. 
-For that energy to be included in the total potential energy of the 
+OK, including the following:</p>
+<ul class="simple">
+<li>long-range electrostatics (kspace)</li>
+<li>many body pair styles</li>
+<li>hybrid pair styles</li>
+<li>eam pair styles</li>
+<li>triclinic systems</li>
+<li>need to include potential energy contributions from other fixes</li>
+</ul>
+<p>Some fixes have an associated potential energy. Examples of such fixes
+include: <a class="reference internal" href="fix_efield.html"><em>efield</em></a>, <a class="reference internal" href="fix_gravity.html"><em>gravity</em></a>,
+<a class="reference internal" href="fix_addforce.html"><em>addforce</em></a>, <a class="reference internal" href="fix_langevin.html"><em>langevin</em></a>,
+<a class="reference internal" href="fix_restrain.html"><em>restrain</em></a>, <a class="reference internal" href="fix_temp_berendsen.html"><em>temp/berendsen</em></a>,
+<a class="reference internal" href="fix_temp_rescale.html"><em>temp/rescale</em></a>, and <a class="reference internal" href="fix_wall.html"><em>wall fixes</em></a>.
+For that energy to be included in the total potential energy of the
 system (the quantity used when performing GCMC moves),
-you MUST enable the <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option for
-that fix.  The doc pages for individual <A HREF = "fix.html">fix</A> commands
-specify if this should be done.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>This fix writes the state of the fix to <A HREF = "restart.html">binary restart
-files</A>.  This includes information about the random
+you MUST enable the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option for
+that fix.  The doc pages for individual <a class="reference internal" href="fix.html"><em>fix</em></a> commands
+specify if this should be done.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>This fix writes the state of the fix to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  This includes information about the random
 number generator seed, the next timestep for MC exchanges, etc.  See
-the <A HREF = "read_restart.html">read_restart</A> command for info on how to
+the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for info on how to
 re-specify a fix in an input script that reads a restart file, so that
-the operation of the fix continues in an uninterrupted fashion.
-</P>
-<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
-fix.
-</P>
-<P>This fix computes a global vector of length 2, which can be accessed
-by various <A HREF = "Section_howto.html#howto_15">output commands</A>.  The vector
-values are the following global cumulative quantities:
-</P>
-<UL><LI>1 = swap attempts
-<LI>2 = swap successes 
-</UL>
-<P>The vector values calculated by this fix are "extensive".
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the MC package.  It is only enabled if LAMMPS was
-built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nvt.html">fix_nvt</A>, <A HREF = "neighbor.html">neighbor</A>, 
-<A HREF = "fix_deposit.html">fix_deposit</A>, <A HREF = "fix_evaporate.html">fix_evaporate</A>,
-<A HREF = "delete_atoms.html">delete_atoms</A>, <A HREF = "fix_gcmc.html">fix_gcmc</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are ke = yes, semi-grand = no, delta_mu = 0.0 for 
-all atom types.
-</P>
-<HR>
+the operation of the fix continues in an uninterrupted fashion.</p>
+<p>None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options are relevant to this
+fix.</p>
+<p>This fix computes a global vector of length 2, which can be accessed
+by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The vector
+values are the following global cumulative quantities:</p>
+<ul class="simple">
+<li>1 = swap attempts</li>
+<li>2 = swap successes</li>
+</ul>
+<p>The vector values calculated by this fix are &#8220;extensive&#8221;.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the MC package.  It is only enabled if LAMMPS was
+built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><code class="xref doc docutils literal"><span class="pre">fix_nvt</span></code>, <a class="reference internal" href="neighbor.html"><em>neighbor</em></a>,
+<a class="reference internal" href="fix_deposit.html"><em>fix_deposit</em></a>, <a class="reference internal" href="fix_evaporate.html"><em>fix_evaporate</em></a>,
+<a class="reference internal" href="delete_atoms.html"><em>delete_atoms</em></a>, <a class="reference internal" href="fix_gcmc.html"><em>fix_gcmc</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are ke = yes, semi-grand = no, delta_mu = 0.0 for
+all atom types.</p>
+<hr class="docutils" />
+<p id="sadigh"><strong>(Sadigh)</strong> B Sadigh, P Erhart, A Stukowski, A Caro, E Martinez, and
+L Zepeda-Ruiz, Phys. Rev. B, 85, 184203 (2012).</p>
+</div>
+</div>
 
-<A NAME = "Sadigh"></A>
 
-<P><B>(Sadigh)</B> B Sadigh, P Erhart, A Stukowski, A Caro, E Martinez, and 
-L Zepeda-Ruiz, Phys. Rev. B, 85, 184203 (2012).
-</P>
-</HTML>
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diff --git a/doc/fix_ave_atom.html b/doc/fix_ave_atom.html
index f80025c8f9..5efc53bd23 100644
--- a/doc/fix_ave_atom.html
+++ b/doc/fix_ave_atom.html
@@ -1,165 +1,320 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>fix ave/atom command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID ave/atom Nevery Nrepeat Nfreq value1 value2 ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>ave/atom = style name of this fix command 
-
-<LI>Nevery = use input values every this many timesteps 
-
-<LI>Nrepeat = # of times to use input values for calculating averages 
-
-<LI>Nfreq = calculate averages every this many timesteps
-one or more input values can be listed 
-
-<LI>value = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[i], f_ID, f_ID[i], v_name 
-
-<PRE>  x,y,z,vx,vy,vz,fx,fy,fz = atom attribute (position, velocity, force component)
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix ave/atom command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-ave-atom-command">
+<span id="index-0"></span><h1>fix ave/atom command<a class="headerlink" href="#fix-ave-atom-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID ave/atom Nevery Nrepeat Nfreq value1 value2 ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>ave/atom = style name of this fix command</li>
+<li>Nevery = use input values every this many timesteps</li>
+<li>Nrepeat = # of times to use input values for calculating averages</li>
+<li>Nfreq = calculate averages every this many timesteps
+one or more input values can be listed</li>
+<li>value = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[i], f_ID, f_ID[i], v_name</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>x,y,z,vx,vy,vz,fx,fy,fz = atom attribute (position, velocity, force component)
   c_ID = per-atom vector calculated by a compute with ID
   c_ID[I] = Ith column of per-atom array calculated by a compute with ID
   f_ID = per-atom vector calculated by a fix with ID
   f_ID[I] = Ith column of per-atom array calculated by a fix with ID
-  v_name = per-atom vector calculated by an atom-style variable with name 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all ave/atom 1 100 100 vx vy vz
-fix 1 all ave/atom 10 20 1000 c_my_stress[1] 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Use one or more per-atom vectors as inputs every few timesteps, and
+  v_name = per-atom vector calculated by an atom-style variable with name
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all ave/atom 1 100 100 vx vy vz
+fix 1 all ave/atom 10 20 1000 c_my_stress[1]
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Use one or more per-atom vectors as inputs every few timesteps, and
 average them atom by atom over longer timescales.  The resulting
-per-atom averages can be used by other <A HREF = "Section_howto.html#howto_15">output
-commands</A> such as the <A HREF = "fix_ave_spatial.html">fix
-ave/spatial</A> or <A HREF = "dump.html">dump custom</A> commands.
-</P>
-<P>The group specified with the command means only atoms within the group
+per-atom averages can be used by other <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a> such as the <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a> or <a class="reference internal" href="dump.html"><em>dump custom</em></a> commands.</p>
+<p>The group specified with the command means only atoms within the group
 have their averages computed.  Results are set to 0.0 for atoms not in
-the group.
-</P>
-<P>Each input value can be an atom attribute (position, velocity, force
-component) or can be the result of a <A HREF = "compute.html">compute</A> or
-<A HREF = "fix.html">fix</A> or the evaluation of an atom-style
-<A HREF = "variable.html">variable</A>.  In the latter cases, the compute, fix, or
+the group.</p>
+<p>Each input value can be an atom attribute (position, velocity, force
+component) or can be the result of a <a class="reference internal" href="compute.html"><em>compute</em></a> or
+<a class="reference internal" href="fix.html"><em>fix</em></a> or the evaluation of an atom-style
+<a class="reference internal" href="variable.html"><em>variable</em></a>.  In the latter cases, the compute, fix, or
 variable must produce a per-atom vector, not a global quantity or
 local quantity.  If you wish to time-average global quantities from a
-compute, fix, or variable, then see the <A HREF = "fix_ave_time.html">fix
-ave/time</A> command.
-</P>
-<P><A HREF = "compute.html">Computes</A> that produce per-atom vectors or arrays are
-those which have the word <I>atom</I> in their style name.  See the doc
-pages for individual <A HREF = "fix.html">fixes</A> to determine which ones produce
-per-atom vectors or arrays.  <A HREF = "variable.html">Variables</A> of style <I>atom</I>
+compute, fix, or variable, then see the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command.</p>
+<p><a class="reference internal" href="compute.html"><em>Computes</em></a> that produce per-atom vectors or arrays are
+those which have the word <em>atom</em> in their style name.  See the doc
+pages for individual <a class="reference internal" href="fix.html"><em>fixes</em></a> to determine which ones produce
+per-atom vectors or arrays.  <a class="reference internal" href="variable.html"><em>Variables</em></a> of style <em>atom</em>
 are the only ones that can be used with this fix since they produce
-per-atom vectors.
-</P>
-<P>Each per-atom value of each input vector is averaged independently.
-</P>
-<HR>
-
-<P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what
+per-atom vectors.</p>
+<p>Each per-atom value of each input vector is averaged independently.</p>
+<hr class="docutils" />
+<p>The <em>Nevery</em>, <em>Nrepeat</em>, and <em>Nfreq</em> arguments specify on what
 timesteps the input values will be used in order to contribute to the
 average.  The final averaged quantities are generated on timesteps
-that are a multiple of <I>Nfreq</I>.  The average is over <I>Nrepeat</I>
+that are a multiple of <em>Nfreq</em>.  The average is over <em>Nrepeat</em>
 quantities, computed in the preceding portion of the simulation every
-<I>Nevery</I> timesteps.  <I>Nfreq</I> must be a multiple of <I>Nevery</I> and
-<I>Nevery</I> must be non-zero even if <I>Nrepeat</I> is 1.  Also, the timesteps
-contributing to the average value cannot overlap, i.e. Nfreq >
-(Nrepeat-1)*Nevery is required.
-</P>
-<P>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
+<em>Nevery</em> timesteps.  <em>Nfreq</em> must be a multiple of <em>Nevery</em> and
+<em>Nevery</em> must be non-zero even if <em>Nrepeat</em> is 1.  Also, the timesteps
+contributing to the average value cannot overlap, i.e. Nfreq &gt;
+(Nrepeat-1)*Nevery is required.</p>
+<p>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
 timesteps 90,92,94,96,98,100 will be used to compute the final average
 on timestep 100.  Similarly for timesteps 190,192,194,196,198,200 on
-timestep 200, etc.
-</P>
-<HR>
-
-<P>The atom attribute values (x,y,z,vx,vy,vz,fx,fy,fz) are
+timestep 200, etc.</p>
+<hr class="docutils" />
+<p>The atom attribute values (x,y,z,vx,vy,vz,fx,fy,fz) are
 self-explanatory.  Note that other atom attributes can be used as
-inputs to this fix by using the <A HREF = "compute_property_atom.html">compute
-property/atom</A> command and then specifying
-an input value from that compute.
-</P>
-<P>IMPORTANT NOTE: The x,y,z attributes are values that are re-wrapped
+inputs to this fix by using the <a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a> command and then specifying
+an input value from that compute.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The x,y,z attributes are values that are re-wrapped
 inside the periodic box whenever an atom crosses a periodic boundary.
 Thus if you time average an atom that spends half its time on either
 side of the periodic box, you will get a value in the middle of the
 box.  If this is not what you want, consider averaging unwrapped
-coordinates, which can be provided by the <A HREF = "compute_property_atom.html">compute
-property/atom</A> command via its xu,yu,zu
-attributes.
-</P>
-<P>If a value begins with "c_", a compute ID must follow which has been
+coordinates, which can be provided by the <a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a> command via its xu,yu,zu
+attributes.</p>
+</div>
+<p>If a value begins with &#8220;<a href="#id1"><span class="problematic" id="id2">c_</span></a>&#8221;, a compute ID must follow which has been
 previously defined in the input script.  If no bracketed term is
 appended, the per-atom vector calculated by the compute is used.  If a
 bracketed term containing an index I is appended, the Ith column of
 the per-atom array calculated by the compute is used.  Users can also
-write code for their own compute styles and <A HREF = "Section_modify.html">add them to
-LAMMPS</A>.
-</P>
-<P>If a value begins with "f_", a fix ID must follow which has been
+write code for their own compute styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
+<p>If a value begins with &#8220;<a href="#id3"><span class="problematic" id="id4">f_</span></a>&#8221;, a fix ID must follow which has been
 previously defined in the input script.  If no bracketed term is
 appended, the per-atom vector calculated by the fix is used.  If a
 bracketed term containing an index I is appended, the Ith column of
 the per-atom array calculated by the fix is used.  Note that some
 fixes only produce their values on certain timesteps, which must be
-compatible with <I>Nevery</I>, else an error will result.  Users can also
-write code for their own fix styles and <A HREF = "Section_modify.html">add them to
-LAMMPS</A>.
-</P>
-<P>If a value begins with "v_", a variable name must follow which has
-been previously defined in the input script as an <A HREF = "variable.html">atom-style
-variable</A> Variables of style <I>atom</I> can reference
+compatible with <em>Nevery</em>, else an error will result.  Users can also
+write code for their own fix styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
+<p>If a value begins with &#8220;<a href="#id5"><span class="problematic" id="id6">v_</span></a>&#8221;, a variable name must follow which has
+been previously defined in the input script as an <a class="reference internal" href="variable.html"><em>atom-style variable</em></a> Variables of style <em>atom</em> can reference
 thermodynamic keywords, or invoke other computes, fixes, or variables
 when they are evaluated, so this is a very general means of generating
-per-atom quantities to time average.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+per-atom quantities to time average.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global scalar or vector quantities are
-stored by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.
-</P>
-<P>This fix produces a per-atom vector or array which can be accessed by
-various <A HREF = "Section_howto.html#howto_15">output commands</A>.  A vector is
+stored by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.</p>
+<p>This fix produces a per-atom vector or array which can be accessed by
+various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  A vector is
 produced if only a single quantity is averaged by this fix.  If two or
 more quantities are averaged, then an array of values is produced.
 The per-atom values can only be accessed on timesteps that are
-multiples of <I>Nfreq</I> since that is when averaging is performed.
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute.html">compute</A>, <A HREF = "fix_ave_histo.html">fix ave/histo</A>, <A HREF = "fix_ave_spatial.html">fix
-ave/spatial</A>, <A HREF = "fix_ave_time.html">fix ave/time</A>,
-<A HREF = "variable.html">variable</A>,
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+multiples of <em>Nfreq</em> since that is when averaging is performed.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a>, <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>, <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>,
+<a class="reference internal" href="variable.html"><em>variable</em></a>,</p>
+<p><strong>Default:</strong> none</p>
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+</div>
+
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diff --git a/doc/fix_ave_chunk.html b/doc/fix_ave_chunk.html
index a1c1a9dc2f..8cce0fdba3 100644
--- a/doc/fix_ave_chunk.html
+++ b/doc/fix_ave_chunk.html
@@ -1,361 +1,429 @@
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-
-
-<HR>
-
-<H3>fix ave/chunk command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID ave/chunk Nevery Nrepeat Nfreq chunkID value1 value2 ... keyword args ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>ave/chunk = style name of this fix command 
-
-<LI>Nevery = use input values every this many timesteps 
-
-<LI>Nrepeat = # of times to use input values for calculating averages 
-
-<LI>Nfreq = calculate averages every this many timesteps 
-
-<LI>chunkID = ID of <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command 
-
-<LI>one or more input values can be listed 
-
-<LI>value = vx, vy, vz, fx, fy, fz, density/mass, density/number, temp, c_ID, c_ID[I], f_ID, f_ID[I], v_name 
-
-<PRE>  vx,vy,vz,fx,fy,fz = atom attribute (velocity, force component)
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix ave/chunk command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-ave-chunk-command">
+<span id="index-0"></span><h1>fix ave/chunk command<a class="headerlink" href="#fix-ave-chunk-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID ave/chunk Nevery Nrepeat Nfreq chunkID value1 value2 ... keyword args ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>ave/chunk = style name of this fix command</li>
+<li>Nevery = use input values every this many timesteps</li>
+<li>Nrepeat = # of times to use input values for calculating averages</li>
+<li>Nfreq = calculate averages every this many timesteps</li>
+<li>chunkID = ID of <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command</li>
+<li>one or more input values can be listed</li>
+<li>value = vx, vy, vz, fx, fy, fz, density/mass, density/number, temp, c_ID, c_ID[I], f_ID, f_ID[I], v_name</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>vx,vy,vz,fx,fy,fz = atom attribute (velocity, force component)
   density/number, density/mass = number or mass density
   temp = temperature
   c_ID = per-atom vector calculated by a compute with ID
   c_ID[I] = Ith column of per-atom array calculated by a compute with ID
   f_ID = per-atom vector calculated by a fix with ID
   f_ID[I] = Ith column of per-atom array calculated by a fix with ID
-  v_name = per-atom vector calculated by an atom-style variable with name 
-</PRE>
-<LI>zero or more keyword/arg pairs may be appended 
-
-<LI>keyword = <I>norm</I> or <I>ave</I> or <I>bias</I> or <I>adof</I> or <I>cdof</I> or <I>file</I> or <I>overwrite</I> or <I>title1</I> or <I>title2</I> or <I>title3</I> 
-
-<PRE>  <I>norm</I> arg = <I>all</I> or <I>sample</I> or <I>none</I> = how output on <I>Nfreq</I> steps is normalized
-    all = output is sum of atoms across all <I>Nrepeat</I> samples, divided by atom count
-    sample = output is sum of <I>Nrepeat</I> sample averages, divided by <I>Nrepeat</I>
-    none = output is sum of <I>Nrepeat</I> sums, divided by <I>Nrepeat</I>
-  <I>ave</I> args = <I>one</I> or <I>running</I> or <I>window M</I>
+  v_name = per-atom vector calculated by an atom-style variable with name
+</pre></div>
+</div>
+<ul class="simple">
+<li>zero or more keyword/arg pairs may be appended</li>
+<li>keyword = <em>norm</em> or <em>ave</em> or <em>bias</em> or <em>adof</em> or <em>cdof</em> or <em>file</em> or <em>overwrite</em> or <em>title1</em> or <em>title2</em> or <em>title3</em></li>
+</ul>
+<pre class="literal-block">
+<em>norm</em> arg = <em>all</em> or <em>sample</em> or <em>none</em> = how output on <em>Nfreq</em> steps is normalized
+    all = output is sum of atoms across all <em>Nrepeat</em> samples, divided by atom count
+    sample = output is sum of <em>Nrepeat</em> sample averages, divided by <em>Nrepeat</em>
+    none = output is sum of <em>Nrepeat</em> sums, divided by <em>Nrepeat</em>
+  <em>ave</em> args = <em>one</em> or <em>running</em> or <em>window M</em>
     one = output new average value every Nfreq steps
     running = output cumulative average of all previous Nfreq steps
     window M = output average of M most recent Nfreq steps
-  <I>bias</I> arg = bias-ID
+  <em>bias</em> arg = bias-ID
     bias-ID = ID of a temperature compute that removes a velocity bias for temperature calculation
-  <I>adof</I> value = dof_per_atom
+  <em>adof</em> value = dof_per_atom
     dof_per_atom = define this many degrees-of-freedom per atom for temperature calculation
-  <I>cdof</I> value = dof_per_chunk
+  <em>cdof</em> value = dof_per_chunk
     dof_per_chunk = define this many degrees-of-freedom per chunk for temperature calculation
-  <I>file</I> arg = filename
+  <em>file</em> arg = filename
     filename = file to write results to
-  <I>overwrite</I> arg = none = overwrite output file with only latest output
-  <I>title1</I> arg = string
+  <em>overwrite</em> arg = none = overwrite output file with only latest output
+  <em>title1</em> arg = string
     string = text to print as 1st line of output file
-  <I>title2</I> arg = string
+  <em>title2</em> arg = string
     string = text to print as 2nd line of output file
-  <I>title3</I> arg = string
-    string = text to print as 3rd line of output file 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all ave/chunk 10000 1 10000 binchunk c_myCentro title1 "My output values"
+  <em>title3</em> arg = string
+    string = text to print as 3rd line of output file
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all ave/chunk 10000 1 10000 binchunk c_myCentro title1 &quot;My output values&quot;
 fix 1 flow ave/chunk 100 10 1000 molchunk vx vz norm sample file vel.profile
 fix 1 flow ave/chunk 100 5 1000 binchunk density/mass ave running
-fix 1 flow ave/chunk 100 5 1000 binchunk density/mass ave running 
-</PRE>
-<P><B>IMPORTANT NOTE:</B>
-</P>
-<P>If you are trying to replace an older fix ave/spatial command with the
-newer, more flexible fix ave/chunk and <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> commands, you simply need to split
+fix 1 flow ave/chunk 100 5 1000 binchunk density/mass ave running
+</pre></div>
+</div>
+<p><strong>IMPORTANT NOTE:</strong></p>
+<p>If you are trying to replace an older fix ave/spatial command with the
+newer, more flexible fix ave/chunk and <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> commands, you simply need to split
 the fix ave/spatial arguments across the two new commands.  For
-example, this command:
-</P>
-<PRE>fix 1 flow ave/spatial 100 10 1000 y 0.0 1.0 vx vz norm sample file vel.profile 
-</PRE>
-<P>could be replaced by:
-</P>
-<PRE>compute cc1 flow chunk/atom bin/1d y 0.0 1.0 
-fix 1 flow ave/chunk 100 10 1000 cc1 vx vz norm sample file vel.profile 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Use one or more per-atom vectors as inputs every few timesteps, sum
+example, this command:</p>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 flow ave/spatial 100 10 1000 y 0.0 1.0 vx vz norm sample file vel.profile
+</pre></div>
+</div>
+<p>could be replaced by:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute cc1 flow chunk/atom bin/1d y 0.0 1.0
+fix 1 flow ave/chunk 100 10 1000 cc1 vx vz norm sample file vel.profile
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Use one or more per-atom vectors as inputs every few timesteps, sum
 the values over the atoms in each chunk at each timestep, then average
 the per-chunk values over longer timescales.  The resulting chunk
-averages can be used by other <A HREF = "Section_howto.html#howto_15">output
-commands</A> such as <A HREF = "thermo_style.html">thermo_style
-custom</A>, and can also be written to a file.
-</P>
-<P>In LAMMPS, chunks are collections of atoms defined by a <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command, which assigns each atom
+averages can be used by other <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a> such as <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a>, and can also be written to a file.</p>
+<p>In LAMMPS, chunks are collections of atoms defined by a <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command, which assigns each atom
 to a single chunk (or no chunk).  The ID for this command is specified
 as chunkID.  For example, a single chunk could be the atoms in a
-molecule or atoms in a spatial bin.  See the <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> doc page and "<A HREF = "Section_howto.html#howto_23">Section_howto
-23</A> for details of how chunks can be
+molecule or atoms in a spatial bin.  See the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> doc page and &#8220;<a class="reference internal" href="Section_howto.html#howto-23"><span>Section_howto 23</span></a> for details of how chunks can be
 defined and examples of how they can be used to measure properties of
-a system.
-</P>
-<P>Note that only atoms in the specified group contribute to the summing
-and averaging calculations.  The <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command defines its own group as
+a system.</p>
+<p>Note that only atoms in the specified group contribute to the summing
+and averaging calculations.  The <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command defines its own group as
 well as an optional region.  Atoms will have a chunk ID = 0, meaning
 they belong to no chunk, if they are not in that group or region.
-Thus you can specify the "all" group for this command if you simply
-want to use the chunk definitions provided by chunkID.
-</P>
-<P>Each specified per-atom value can be an atom attribute (position,
+Thus you can specify the &#8220;all&#8221; group for this command if you simply
+want to use the chunk definitions provided by chunkID.</p>
+<p>Each specified per-atom value can be an atom attribute (position,
 velocity, force component), a mass or number density, or the result of
-a <A HREF = "compute.html">compute</A> or <A HREF = "fix.html">fix</A> or the evaluation of an
-atom-style <A HREF = "variable.html">variable</A>.  In the latter cases, the
+a <a class="reference internal" href="compute.html"><em>compute</em></a> or <a class="reference internal" href="fix.html"><em>fix</em></a> or the evaluation of an
+atom-style <a class="reference internal" href="variable.html"><em>variable</em></a>.  In the latter cases, the
 compute, fix, or variable must produce a per-atom quantity, not a
-global quantity.  Note that the <A HREF = "compute_property_atom.html">compute
-property/atom</A> command provides access to
+global quantity.  Note that the <a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a> command provides access to
 any attribute defined and stored by atoms.  If you wish to
 time-average global quantities from a compute, fix, or variable, then
-see the <A HREF = "fix_ave_time.html">fix ave/time</A> command.
-</P>
-<P><A HREF = "compute.html">Computes</A> that produce per-atom quantities are those
-which have the word <I>atom</I> in their style name.  See the doc pages for
-individual <A HREF = "fix.html">fixes</A> to determine which ones produce per-atom
-quantities.  <A HREF = "variable.html">Variables</A> of style <I>atom</I> are the only
+see the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command.</p>
+<p><a class="reference internal" href="compute.html"><em>Computes</em></a> that produce per-atom quantities are those
+which have the word <em>atom</em> in their style name.  See the doc pages for
+individual <a class="reference internal" href="fix.html"><em>fixes</em></a> to determine which ones produce per-atom
+quantities.  <a class="reference internal" href="variable.html"><em>Variables</em></a> of style <em>atom</em> are the only
 ones that can be used with this fix since all other styles of variable
-produce global quantities.
-</P>
-<P>The per-atom values of each input vector are summed and averaged
-independently of the per-atom values in other input vectors.
-</P>
-<P>IMPORTANT NOTE: This fix works by creating an array of size <I>Nchunk</I>
-by Nvalues on each processor.  <I>Nchunk</I> is the number of chunks which
-is defined by the <A HREF = "doc/compute_chunk_atom.html">compute chunk/atom</A>
+produce global quantities.</p>
+<p>The per-atom values of each input vector are summed and averaged
+independently of the per-atom values in other input vectors.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">This fix works by creating an array of size <em>Nchunk</em>
+by Nvalues on each processor.  <em>Nchunk</em> is the number of chunks which
+is defined by the <code class="xref doc docutils literal"><span class="pre">compute</span> <span class="pre">chunk/atom</span></code>
 command.  Nvalues is the number of input values specified.  Each
 processor loops over its atoms, tallying its values to the appropriate
 chunk.  Then the entire array is summed across all processors.  This
 means that using a large number of chunks will incur an overhead in
 memory and computational cost (summing across processors), so be
-careful to define a reasonable number of chunks.
-</P>
-<HR>
-
-<P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what
+careful to define a reasonable number of chunks.</p>
+</div>
+<hr class="docutils" />
+<p>The <em>Nevery</em>, <em>Nrepeat</em>, and <em>Nfreq</em> arguments specify on what
 timesteps the input values will be accessed and contribute to the
 average.  The final averaged quantities are generated on timesteps
-that are a multiples of <I>Nfreq</I>.  The average is over <I>Nrepeat</I>
+that are a multiples of <em>Nfreq</em>.  The average is over <em>Nrepeat</em>
 quantities, computed in the preceding portion of the simulation every
-<I>Nevery</I> timesteps.  <I>Nfreq</I> must be a multiple of <I>Nevery</I> and
-<I>Nevery</I> must be non-zero even if <I>Nrepeat</I> is 1.  Also, the timesteps
-contributing to the average value cannot overlap, i.e. Nfreq >
-(Nrepeat-1)*Nevery is required.
-</P>
-<P>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
+<em>Nevery</em> timesteps.  <em>Nfreq</em> must be a multiple of <em>Nevery</em> and
+<em>Nevery</em> must be non-zero even if <em>Nrepeat</em> is 1.  Also, the timesteps
+contributing to the average value cannot overlap, i.e. Nfreq &gt;
+(Nrepeat-1)*Nevery is required.</p>
+<p>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
 timesteps 90,92,94,96,98,100 will be used to compute the final average
 on timestep 100.  Similarly for timesteps 190,192,194,196,198,200 on
 timestep 200, etc.  If Nrepeat=1 and Nfreq = 100, then no time
 averaging is done; values are simply generated on timesteps
-100,200,etc.
-</P>
-<P>Each input value can also be averaged over the atoms in each chunk.
-The way the averaging is done across the <I>Nrepeat</I> timesteps to
-produce output on the <I>Nfreq</I> timesteps, and across multiple <I>Nfreq</I>
-outputs, is determined by the <I>norm</I> and <I>ave</I> keyword settings, as
-discussed below.
-</P>
-<P>IMPORTANT NOTE: To perform per-chunk averaging within a <I>Nfreq</I> time
-window, the number of chunks <I>Nchunk</I> defined by the <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command must remain constant.  If
-the <I>ave</I> keyword is set to <I>running</I> or <I>window</I> then <I>Nchunk</I> must
+100,200,etc.</p>
+<p>Each input value can also be averaged over the atoms in each chunk.
+The way the averaging is done across the <em>Nrepeat</em> timesteps to
+produce output on the <em>Nfreq</em> timesteps, and across multiple <em>Nfreq</em>
+outputs, is determined by the <em>norm</em> and <em>ave</em> keyword settings, as
+discussed below.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">To perform per-chunk averaging within a <em>Nfreq</em> time
+window, the number of chunks <em>Nchunk</em> defined by the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command must remain constant.  If
+the <em>ave</em> keyword is set to <em>running</em> or <em>window</em> then <em>Nchunk</em> must
 remain constant for the duration of the simulation.  This fix forces
-the chunk/atom compute specified by chunkID to hold <I>Nchunk</I> constant
+the chunk/atom compute specified by chunkID to hold <em>Nchunk</em> constant
 for the appropriate time windows, by not allowing it to re-calcualte
-<I>Nchunk</I>, which can also affect how it assigns chunk IDs to atoms.
-More details are given on the <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> doc page.
-</P>
-<HR>
-
-<P>The atom attribute values (vx,vy,vz,fx,fy,fz) are self-explanatory.
+<em>Nchunk</em>, which can also affect how it assigns chunk IDs to atoms.
+More details are given on the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> doc page.</p>
+</div>
+<hr class="docutils" />
+<p>The atom attribute values (vx,vy,vz,fx,fy,fz) are self-explanatory.
 As noted above, any other atom attributes can be used as input values
-to this fix by using the <A HREF = "compute_property_atom.html">compute
-property/atom</A> command and then specifying
-an input value from that compute.
-</P>
-<P>The <I>density/number</I> value means the number density is computed for
-each chunk, i.e. number/volume.  The <I>density/mass</I> value means the
+to this fix by using the <a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a> command and then specifying
+an input value from that compute.</p>
+<p>The <em>density/number</em> value means the number density is computed for
+each chunk, i.e. number/volume.  The <em>density/mass</em> value means the
 mass density is computed for each chunk, i.e. total-mass/volume.  The
 output values are in units of 1/volume or density (mass/volume).  See
-the <A HREF = "units.html">units</A> command doc page for the definition of density
+the <a class="reference internal" href="units.html"><em>units</em></a> command doc page for the definition of density
 for each choice of units, e.g. gram/cm^3.  If the chunks defined by
-the <A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command are spatial
+the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command are spatial
 bins, the volume is the bin volume.  Otherwise it is the volume of the
-entire simulation box.
-</P>
-<P>The <I>temp</I> value means the temperature is computed for each chunk, by
+entire simulation box.</p>
+<p>The <em>temp</em> value means the temperature is computed for each chunk, by
 the formula KE = DOF/2 k T, where KE = total kinetic energy of the
 chunk of atoms (sum of 1/2 m v^2), DOF = the total number of degrees
 of freedom for all atoms in the chunk, k = Boltzmann constant, and T =
-temperature.
-</P>
-<P>The DOF is calculated as N*adof + cdof, where N = number of atoms in
+temperature.</p>
+<p>The DOF is calculated as N*adof + cdof, where N = number of atoms in
 the chunk, adof = degrees of freedom per atom, and cdof = degrees of
 freedom per chunk.  By default adof = 2 or 3 = dimensionality of
-system, as set via the <A HREF = "dimension.html">dimension</A> command, and cdof =
-0.0.  This gives the usual formula for temperature.
-</P>
-<P>Note that currently this temperature only includes translational
+system, as set via the <a class="reference internal" href="dimension.html"><em>dimension</em></a> command, and cdof =
+0.0.  This gives the usual formula for temperature.</p>
+<p>Note that currently this temperature only includes translational
 degrees of freedom for each atom.  No rotational degrees of freedom
 are included for finite-size particles.  Also no degrees of freedom
 are subtracted for any velocity bias or constraints that are applied,
-such as <A HREF = "compute_temp_partial.html">compute temp/partial</A>, or <A HREF = "fix_shake.html">fix
-shake</A> or <A HREF = "fix_rigid.html">fix rigid</A>.  This is because
+such as <a class="reference internal" href="compute_temp_partial.html"><em>compute temp/partial</em></a>, or <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> or <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This is because
 those degrees of freedom (e.g. a constrained bond) could apply to sets
 of atoms that are both included and excluded from a specific chunk,
 and hence the concept is somewhat ill-defined.  In some cases, you can
-use the <I>adof</I> and <I>cdof</I> keywords to adjust the calculated degress of
-freedom appropriately, as explained below.
-</P>
-<P>Also note that a bias can be subtracted from atom velocities before
-they are used in the above formula for KE, by using the <I>bias</I>
+use the <em>adof</em> and <em>cdof</em> keywords to adjust the calculated degress of
+freedom appropriately, as explained below.</p>
+<p>Also note that a bias can be subtracted from atom velocities before
+they are used in the above formula for KE, by using the <em>bias</em>
 keyword.  This allows, for example, a thermal temperature to be
-computed after removal of a flow velocity profile.
-</P>
-<P>Note that the per-chunk temperature calculated by this fix and the
-<A HREF = "compute_temp_chunk.html">compute temp/chunk</A> command can be different.
+computed after removal of a flow velocity profile.</p>
+<p>Note that the per-chunk temperature calculated by this fix and the
+<a class="reference internal" href="compute_temp_chunk.html"><em>compute temp/chunk</em></a> command can be different.
 The compute calculates the temperature for each chunk for a single
 snapshot.  This fix can do that but can also time average those values
 over many snapshots, or it can compute a temperature as if the atoms
 in the chunk on different timesteps were collected together as one set
 of atoms to calculate their temperature.  The compute allows the
 center-of-mass velocity of each chunk to be subtracted before
-calculating the temperature; this fix does not.
-</P>
-<P>If a value begins with "c_", a compute ID must follow which has been
+calculating the temperature; this fix does not.</p>
+<p>If a value begins with &#8220;<a href="#id1"><span class="problematic" id="id2">c_</span></a>&#8221;, a compute ID must follow which has been
 previously defined in the input script.  If no bracketed integer is
 appended, the per-atom vector calculated by the compute is used.  If a
 bracketed integer is appended, the Ith column of the per-atom array
 calculated by the compute is used.  Users can also write code for
-their own compute styles and <A HREF = "Section_modify.html">add them to LAMMPS</A>.
-</P>
-<P>If a value begins with "f_", a fix ID must follow which has been
+their own compute styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
+<p>If a value begins with &#8220;<a href="#id3"><span class="problematic" id="id4">f_</span></a>&#8221;, a fix ID must follow which has been
 previously defined in the input script.  If no bracketed integer is
 appended, the per-atom vector calculated by the fix is used.  If a
 bracketed integer is appended, the Ith column of the per-atom array
 calculated by the fix is used.  Note that some fixes only produce
 their values on certain timesteps, which must be compatible with
-<I>Nevery</I>, else an error results.  Users can also write code for their
-own fix styles and <A HREF = "Section_modify.html">add them to LAMMPS</A>.
-</P>
-<P>If a value begins with "v_", a variable name must follow which has
+<em>Nevery</em>, else an error results.  Users can also write code for their
+own fix styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
+<p>If a value begins with &#8220;<a href="#id5"><span class="problematic" id="id6">v_</span></a>&#8221;, a variable name must follow which has
 been previously defined in the input script.  Variables of style
-<I>atom</I> can reference thermodynamic keywords and various per-atom
+<em>atom</em> can reference thermodynamic keywords and various per-atom
 attributes, or invoke other computes, fixes, or variables when they
 are evaluated, so this is a very general means of generating per-atom
-quantities to average within chunks.
-</P>
-<HR>
-
-<P>Additional optional keywords also affect the operation of this fix
-and its outputs.
-</P>
-<P>The <I>norm</I> keyword affects how averaging is done for the per-chunk
-values that are output every <I>Nfreq</I> timesteps.
-</P>
-<P>It the <I>norm</I> setting is <I>all</I>, which is the default, a chunk value is
-summed over all atoms in all <I>Nrepeat</I> samples, as is the count of
+quantities to average within chunks.</p>
+<hr class="docutils" />
+<p>Additional optional keywords also affect the operation of this fix
+and its outputs.</p>
+<p>The <em>norm</em> keyword affects how averaging is done for the per-chunk
+values that are output every <em>Nfreq</em> timesteps.</p>
+<p>It the <em>norm</em> setting is <em>all</em>, which is the default, a chunk value is
+summed over all atoms in all <em>Nrepeat</em> samples, as is the count of
 atoms in the chunk.  The averaged output value for the chunk on the
-<I>Nfreq</I> timesteps is Total-sum / Total-count.  In other words it is an
-average over atoms across the entire <I>Nfreq</I> timescale.
-</P>
-<P>If the <I>norm</I> setting is <I>sample</I>, the chunk value is summed over atoms
-for each sample, as is the count, and an "average sample value" is
+<em>Nfreq</em> timesteps is Total-sum / Total-count.  In other words it is an
+average over atoms across the entire <em>Nfreq</em> timescale.</p>
+<p>If the <em>norm</em> setting is <em>sample</em>, the chunk value is summed over atoms
+for each sample, as is the count, and an &#8220;average sample value&#8221; is
 computed for each sample, i.e. Sample-sum / Sample-count.  The outuput
-value for the chunk on the <I>Nfreq</I> timesteps is the average of the
-<I>Nrepeat</I> "average sample values", i.e. the sum of <I>Nrepeat</I> "average
-sample values" divided by <I>Nrepeat</I>.  In other words it is an average
-of an average.
-</P>
-<P>If the <I>norm</I> setting is <I>none</I>, a similar computation as for the
-<I>sample</I> seting is done, except the individual "average sample values"
-are "summed sample values".  A summed sample value is simply the chunk
+value for the chunk on the <em>Nfreq</em> timesteps is the average of the
+<em>Nrepeat</em> &#8220;average sample values&#8221;, i.e. the sum of <em>Nrepeat</em> &#8220;average
+sample values&#8221; divided by <em>Nrepeat</em>.  In other words it is an average
+of an average.</p>
+<p>If the <em>norm</em> setting is <em>none</em>, a similar computation as for the
+<em>sample</em> seting is done, except the individual &#8220;average sample values&#8221;
+are &#8220;summed sample values&#8221;.  A summed sample value is simply the chunk
 value summed over atoms in the sample, without dividing by the number
 of atoms in the sample.  The outuput value for the chunk on the
-<I>Nfreq</I> timesteps is the average of the <I>Nrepeat</I> "summed sample
-values", i.e. the sum of <I>Nrepeat</I> "summed sample values" divided by
-<I>Nrepeat</I>.
-</P>
-<P>The <I>ave</I> keyword determines how the per-chunk values produced every
-<I>Nfreq</I> steps are averaged with values produced on previous steps that
-were multiples of <I>Nfreq</I>, before they are accessed by another output
-command or written to a file.
-</P>
-<P>If the <I>ave</I> setting is <I>one</I>, which is the default, then the chunk
-values produced on timesteps that are multiples of <I>Nfreq</I> are
+<em>Nfreq</em> timesteps is the average of the <em>Nrepeat</em> &#8220;summed sample
+values&#8221;, i.e. the sum of <em>Nrepeat</em> &#8220;summed sample values&#8221; divided by
+<em>Nrepeat</em>.</p>
+<p>The <em>ave</em> keyword determines how the per-chunk values produced every
+<em>Nfreq</em> steps are averaged with values produced on previous steps that
+were multiples of <em>Nfreq</em>, before they are accessed by another output
+command or written to a file.</p>
+<p>If the <em>ave</em> setting is <em>one</em>, which is the default, then the chunk
+values produced on timesteps that are multiples of <em>Nfreq</em> are
 independent of each other; they are output as-is without further
-averaging.
-</P>
-<P>If the <I>ave</I> setting is <I>running</I>, then the chunk values produced on
-timesteps that are multiples of <I>Nfreq</I> are summed and averaged in a
+averaging.</p>
+<p>If the <em>ave</em> setting is <em>running</em>, then the chunk values produced on
+timesteps that are multiples of <em>Nfreq</em> are summed and averaged in a
 cumulative sense before being output.  Each output chunk value is thus
 the average of the chunk value produced on that timestep with all
 preceding values for the same chunk.  This running average begins when
 the fix is defined; it can only be restarted by deleting the fix via
-the <A HREF = "unfix.html">unfix</A> command, or re-defining the fix by
-re-specifying it.
-</P>
-<P>If the <I>ave</I> setting is <I>window</I>, then the chunk values produced on
-timesteps that are multiples of <I>Nfreq</I> are summed and averaged within
-a moving "window" of time, so that the last M values for the same
+the <a class="reference internal" href="unfix.html"><em>unfix</em></a> command, or re-defining the fix by
+re-specifying it.</p>
+<p>If the <em>ave</em> setting is <em>window</em>, then the chunk values produced on
+timesteps that are multiples of <em>Nfreq</em> are summed and averaged within
+a moving &#8220;window&#8221; of time, so that the last M values for the same
 chunk are used to produce the output.  E.g. if M = 3 and Nfreq = 1000,
 then the output on step 10000 will be the average of the individual
 chunk values on steps 8000,9000,10000.  Outputs on early steps will
-average over less than M values if they are not available.
-</P>
-<P>The <I>bias</I> keyword specifies the ID of a temperature compute that
-removes a "bias" velocity from each atom, specified as <I>bias-ID</I>.  It
-is only used when the <I>temp</I> value is calculated, to compute the
+average over less than M values if they are not available.</p>
+<p>The <em>bias</em> keyword specifies the ID of a temperature compute that
+removes a &#8220;bias&#8221; velocity from each atom, specified as <em>bias-ID</em>.  It
+is only used when the <em>temp</em> value is calculated, to compute the
 thermal temperature of each chunk after the translational kinetic
 energy components have been altered in a prescribed way, e.g.  to
 remove a flow velocity profile.  See the doc pages for individual
 computes that calculate a temperature to see which ones implement a
-bias.
-</P>
-<P>The <I>adof</I> and <I>cdof</I> keywords define the values used in the degree of
+bias.</p>
+<p>The <em>adof</em> and <em>cdof</em> keywords define the values used in the degree of
 freedom (DOF) formula described above for for temperature calculation
-for each chunk.  They are only used when the <I>temp</I> value is
+for each chunk.  They are only used when the <em>temp</em> value is
 calculated.  They can be used to calculate a more appropriate
-temperature for some kinds of chunks.  Here are 3 examples:
-</P>
-<P>If spatially binned chunks contain some number of water molecules and
-<A HREF = "fix_shake.html">fix shake</A> is used to make each molecule rigid, then
+temperature for some kinds of chunks.  Here are 3 examples:</p>
+<p>If spatially binned chunks contain some number of water molecules and
+<a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> is used to make each molecule rigid, then
 you could calculate a temperature with 6 degrees of freedom (DOF) (3
-translational, 3 rotational) per molecule by setting <I>adof</I> to 2.0.
-</P>
-<P>If <A HREF = "compute_temp_partial.html">compute temp/partial</A> is used with the
-<I>bias</I> keyword to only allow the x component of velocity to contribute
-to the temperature, then <I>adof</I> = 1.0 would be appropriate.
-</P>
-<P>If each chunk consists of a large molecule, with some number of its
-bonds constrained by <A HREF = "fix_shake.html">fix shake</A> or the entire molecule
-by <A HREF = "fix_rigid.html">fix rigid/small</A>, <I>adof</I> = 0.0 and <I>cdof</I> could be
+translational, 3 rotational) per molecule by setting <em>adof</em> to 2.0.</p>
+<p>If <a class="reference internal" href="compute_temp_partial.html"><em>compute temp/partial</em></a> is used with the
+<em>bias</em> keyword to only allow the x component of velocity to contribute
+to the temperature, then <em>adof</em> = 1.0 would be appropriate.</p>
+<p>If each chunk consists of a large molecule, with some number of its
+bonds constrained by <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> or the entire molecule
+by <a class="reference internal" href="fix_rigid.html"><em>fix rigid/small</em></a>, <em>adof</em> = 0.0 and <em>cdof</em> could be
 set to the remaining degrees of freedom for the entire molecule
 (entire chunk in this case), e.g. 6 for 3d, or 3 for 2d, for a rigid
-molecule.
-</P>
-<P>The <I>file</I> keyword allows a filename to be specified.  Every <I>Nfreq</I>
+molecule.</p>
+<p>The <em>file</em> keyword allows a filename to be specified.  Every <em>Nfreq</em>
 timesteps, a section of chunk info will be written to a text file in
 the following format.  A line with the timestep and number of chunks
 is written.  Then one line per chunk is written, containing the chunk
@@ -365,64 +433,52 @@ the chunk, and one or more calculated values.  More explanation of the
 optional values is given below.  The number of values in each line
 corresponds to the number of values specified in the fix ave/chunk
 command.  The number of atoms and the value(s) are summed or average
-quantities, as explained above.
-</P>
-<P>The <I>overwrite</I> keyword will continuously overwrite the output file
+quantities, as explained above.</p>
+<p>The <em>overwrite</em> keyword will continuously overwrite the output file
 with the latest output, so that it only contains one timestep worth of
-output.  This option can only be used with the <I>ave running</I> setting.
-</P>
-<P>The <I>title1</I> and <I>title2</I> and <I>title3</I> keywords allow specification of
+output.  This option can only be used with the <em>ave running</em> setting.</p>
+<p>The <em>title1</em> and <em>title2</em> and <em>title3</em> keywords allow specification of
 the strings that will be printed as the first 3 lines of the output
-file, assuming the <I>file</I> keyword was used.  LAMMPS uses default
-values for each of these, so they do not need to be specified.
-</P>
-<P>By default, these header lines are as follows:
-</P>
-<PRE># Chunk-averaged data for fix ID and group name
-# Timestep Number-of-chunks
-# Chunk (OrigID) (Coord1) (Coord2) (Coord3) Ncount value1 value2 ... 
-</PRE>
-<P>In the first line, ID and name are replaced with the fix-ID and group
+file, assuming the <em>file</em> keyword was used.  LAMMPS uses default
+values for each of these, so they do not need to be specified.</p>
+<p>By default, these header lines are as follows:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="c"># Chunk-averaged data for fix ID and group name</span>
+<span class="c"># Timestep Number-of-chunks</span>
+<span class="c"># Chunk (OrigID) (Coord1) (Coord2) (Coord3) Ncount value1 value2 ...</span>
+</pre></div>
+</div>
+<p>In the first line, ID and name are replaced with the fix-ID and group
 name.  The second line describes the two values that are printed at
 the first of each section of output.  In the third line the values are
-replaced with the appropriate value names, e.g. fx or c_myCompute<B>2</B>.
-</P>
-<P>The words in parenthesis only appear with corresponding columns if the
-chunk style specified for the <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command supports them.  The OrigID
-column is only used if the <I>compress</I> keyword was set to <I>yes</I> for the
-<A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command.  This means that
+replaced with the appropriate value names, e.g. fx or c_myCompute**2**.</p>
+<p>The words in parenthesis only appear with corresponding columns if the
+chunk style specified for the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command supports them.  The OrigID
+column is only used if the <em>compress</em> keyword was set to <em>yes</em> for the
+<a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.  This means that
 the original chunk IDs (e.g. molecule IDs) will have been compressed
 to remove chunk IDs with no atoms assigned to them.  Thus a compresed
 chunk ID of 3 may correspond to an original chunk ID or molecule ID of
-415.  The OrigID column will list 415 for the 3rd chunk.
-</P>
-<P>The CoordN columns only appear if a <I>binning</I> style was used in the
-<A HREF = "compute_chunk_atom.html">compute chunk/atom</A> command.  For <I>bin/1d</I>,
-<I>bin/2d</I>, and <I>bin/3d</I> styles the column values are the center point
+415.  The OrigID column will list 415 for the 3rd chunk.</p>
+<p>The CoordN columns only appear if a <em>binning</em> style was used in the
+<a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.  For <em>bin/1d</em>,
+<em>bin/2d</em>, and <em>bin/3d</em> styles the column values are the center point
 of the bin in the corresponding dimension.  Just Coord1 is used for
-<I>bin/1d</I>, Coord2 is added for <I>bin/2d</I>, Coord3 is added for <I>bin/3d</I>.
-</P>
-<P>Note that if the value of the <I>units</I> keyword used in the <A HREF = "compute_chunk_atom.html">compute
-chunk/atom command</A> is <I>box</I> or <I>lattice</I>, the
-coordinate values will be in distance <A HREF = "units.html">units</A>.  If the
-value of the <I>units</I> keyword is <I>reduced</I>, the coordinate values will
-be in unitless reduced units (0-1).
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
-are relevant to this fix.
-</P>
-<P>This fix computes a global array of values which can be accessed by
-various <A HREF = "Section_howto.html#howto_15">output commands</A>.  The values can
-only be accessed on timesteps that are multiples of <I>Nfreq</I> since that
+<em>bin/1d</em>, Coord2 is added for <em>bin/2d</em>, Coord3 is added for <em>bin/3d</em>.</p>
+<p>Note that if the value of the <em>units</em> keyword used in the <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom command</em></a> is <em>box</em> or <em>lattice</em>, the
+coordinate values will be in distance <a class="reference internal" href="units.html"><em>units</em></a>.  If the
+value of the <em>units</em> keyword is <em>reduced</em>, the coordinate values will
+be in unitless reduced units (0-1).</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+are relevant to this fix.</p>
+<p>This fix computes a global array of values which can be accessed by
+various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The values can
+only be accessed on timesteps that are multiples of <em>Nfreq</em> since that
 is when averaging is performed.  The global array has # of rows =
-the number of chunks <I>Nchunk</I> as calculated by the specified <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> command.  The # of columns =
+the number of chunks <em>Nchunk</em> as calculated by the specified <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> command.  The # of columns =
 M+1+Nvalues, where M = 1 to 4, depending on whether the optional
 columns for OrigID and CoordN are used, as explained above.
 Following the optional columns, the next column contains the count of
@@ -431,27 +487,90 @@ quantities.  When the array is accessed with a row I that exceeds the
 current number of chunks, than a 0.0 is returned by the fix instead of
 an error, since the number of chunks can vary as a simulation runs
 depending on how that value is computed by the compute chunk/atom
-command.
-</P>
-<P>The array values calculated by this fix are treated as "intensive",
+command.</p>
+<p>The array values calculated by this fix are treated as &#8220;intensive&#8221;,
 since they are typically already normalized by the count of atoms in
-each chunk.
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute.html">compute</A>, <A HREF = "fix_ave_atom.html">fix ave/atom</A>, <A HREF = "fix_ave_histo.html">fix
-ave/histo</A>, <A HREF = "fix_ave_time.html">fix ave/time</A>,
-<A HREF = "variable.html">variable</A>, <A HREF = "fix_ave_correlate.html">fix ave/correlate</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are norm = all, ave = one, bias = none, no file output, and
-title 1,2,3 = strings as described above.
-</P>
-</HTML>
+each chunk.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>, <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a>, <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>,
+<a class="reference internal" href="variable.html"><em>variable</em></a>, <a class="reference internal" href="fix_ave_correlate.html"><em>fix ave/correlate</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are norm = all, ave = one, bias = none, no file output, and
+title 1,2,3 = strings as described above.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
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\ No newline at end of file
diff --git a/doc/fix_ave_correlate.html b/doc/fix_ave_correlate.html
index eda6a0785b..f5bd22a971 100644
--- a/doc/fix_ave_correlate.html
+++ b/doc/fix_ave_correlate.html
@@ -1,349 +1,479 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
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-
-
-<HR>
-
-<H3>fix ave/correlate command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID ave/correlate Nevery Nrepeat Nfreq value1 value2 ... keyword args ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>ave/correlate = style name of this fix command 
-
-<LI>Nevery = use input values every this many timesteps 
-
-<LI>Nrepeat = # of correlation time windows to accumulate 
-
-<LI>Nfreq = calculate tine window averages every this many timesteps 
-
-<LI>one or more input values can be listed 
-
-<LI>value = c_ID, c_ID[N], f_ID, f_ID[N], v_name 
-
-<PRE>  c_ID = global scalar calculated by a compute with ID
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix ave/correlate command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-ave-correlate-command">
+<span id="index-0"></span><h1>fix ave/correlate command<a class="headerlink" href="#fix-ave-correlate-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID ave/correlate Nevery Nrepeat Nfreq value1 value2 ... keyword args ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>ave/correlate = style name of this fix command</li>
+<li>Nevery = use input values every this many timesteps</li>
+<li>Nrepeat = # of correlation time windows to accumulate</li>
+<li>Nfreq = calculate tine window averages every this many timesteps</li>
+<li>one or more input values can be listed</li>
+<li>value = c_ID, c_ID[N], f_ID, f_ID[N], v_name</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>c_ID = global scalar calculated by a compute with ID
   c_ID[I] = Ith component of global vector calculated by a compute with ID
   f_ID = global scalar calculated by a fix with ID
   f_ID[I] = Ith component of global vector calculated by a fix with ID
-  v_name = global value calculated by an equal-style variable with name 
-</PRE>
-<LI>zero or more keyword/arg pairs may be appended 
-
-<LI>keyword = <I>type</I> or <I>ave</I> or <I>start</I> or <I>prefactor</I> or <I>file</I> or <I>overwrite</I> or <I>title1</I> or <I>title2</I> or <I>title3</I> 
-
-<PRE>  <I>type</I> arg = <I>auto</I> or <I>upper</I> or <I>lower</I> or <I>auto/upper</I> or <I>auto/lower</I> or <I>full</I>
+  v_name = global value calculated by an equal-style variable with name
+</pre></div>
+</div>
+<ul class="simple">
+<li>zero or more keyword/arg pairs may be appended</li>
+<li>keyword = <em>type</em> or <em>ave</em> or <em>start</em> or <em>prefactor</em> or <em>file</em> or <em>overwrite</em> or <em>title1</em> or <em>title2</em> or <em>title3</em></li>
+</ul>
+<pre class="literal-block">
+<em>type</em> arg = <em>auto</em> or <em>upper</em> or <em>lower</em> or <em>auto/upper</em> or <em>auto/lower</em> or <em>full</em>
     auto = correlate each value with itself
     upper = correlate each value with each succeeding value
     lower = correlate each value with each preceding value
     auto/upper = auto + upper
     auto/lower = auto + lower
     full = correlate each value with every other value, including itself = auto + upper + lower
-  <I>ave</I> args = <I>one</I> or <I>running</I>
+  <em>ave</em> args = <em>one</em> or <em>running</em>
     one = zero the correlation accumulation every Nfreq steps
     running = accumulate correlations continuously
-  <I>start</I> args = Nstart
+  <em>start</em> args = Nstart
     Nstart = start accumulating correlations on this timestep
-  <I>prefactor</I> args = value
+  <em>prefactor</em> args = value
     value = prefactor to scale all the correlation data by
-  <I>file</I> arg = filename
+  <em>file</em> arg = filename
     filename = name of file to output correlation data to
-  <I>overwrite</I> arg = none = overwrite output file with only latest output
-  <I>title1</I> arg = string
+  <em>overwrite</em> arg = none = overwrite output file with only latest output
+  <em>title1</em> arg = string
     string = text to print as 1st line of output file
-  <I>title2</I> arg = string
+  <em>title2</em> arg = string
     string = text to print as 2nd line of output file
-  <I>title3</I> arg = string
-    string = text to print as 3rd line of output file 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all ave/correlate 5 100 1000 c_myTemp file temp.correlate
-fix 1 all ave/correlate 1 50 10000 &
-          c_thermo_press[1] c_thermo_press[2] c_thermo_press[3] &
-	  type upper ave running title1 "My correlation data" 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Use one or more global scalar values as inputs every few timesteps,
+  <em>title3</em> arg = string
+    string = text to print as 3rd line of output file
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all ave/correlate 5 100 1000 c_myTemp file temp.correlate
+fix 1 all ave/correlate 1 50 10000 &amp;
+          c_thermo_press[1] c_thermo_press[2] c_thermo_press[3] &amp;
+       type upper ave running title1 &quot;My correlation data&quot;
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Use one or more global scalar values as inputs every few timesteps,
 calculate time correlations bewteen them at varying time intervals,
 and average the correlation data over longer timescales.  The
 resulting correlation values can be time integrated by
-<A HREF = "variable.html">variables</A> or used by other <A HREF = "Section_howto.html#howto_15">output
-commands</A> such as <A HREF = "thermo_style.html">thermo_style
-custom</A>, and can also be written to a file.
-</P>
-<P>The group specified with this command is ignored.  However, note that
+<a class="reference internal" href="variable.html"><em>variables</em></a> or used by other <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a> such as <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a>, and can also be written to a file.</p>
+<p>The group specified with this command is ignored.  However, note that
 specified values may represent calculations performed by computes and
-fixes which store their own "group" definitions.
-</P>
-<P>Each listed value can be the result of a <A HREF = "compute.html">compute</A> or
-<A HREF = "fix.html">fix</A> or the evaluation of an equal-style
-<A HREF = "variable.html">variable</A>.  In each case, the compute, fix, or variable
+fixes which store their own &#8220;group&#8221; definitions.</p>
+<p>Each listed value can be the result of a <a class="reference internal" href="compute.html"><em>compute</em></a> or
+<a class="reference internal" href="fix.html"><em>fix</em></a> or the evaluation of an equal-style
+<a class="reference internal" href="variable.html"><em>variable</em></a>.  In each case, the compute, fix, or variable
 must produce a global quantity, not a per-atom or local quantity.  If
 you wish to spatial- or time-average or histogram per-atom quantities
-from a compute, fix, or variable, then see the <A HREF = "fix_ave_spatial.html">fix
-ave/spatial</A>, <A HREF = "fix_ave_atom.html">fix ave/atom</A>,
-or <A HREF = "fix_ave_histo.html">fix ave/histo</A> commands.  If you wish to sum a
-per-atom quantity into a single global quantity, see the <A HREF = "compute_reduce.html">compute
-reduce</A> command.
-</P>
-<P><A HREF = "compute.html">Computes</A> that produce global quantities are those which
-do not have the word <I>atom</I> in their style name.  Only a few
-<A HREF = "fix.html">fixes</A> produce global quantities.  See the doc pages for
+from a compute, fix, or variable, then see the <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>, <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>,
+or <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a> commands.  If you wish to sum a
+per-atom quantity into a single global quantity, see the <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> command.</p>
+<p><a class="reference internal" href="compute.html"><em>Computes</em></a> that produce global quantities are those which
+do not have the word <em>atom</em> in their style name.  Only a few
+<a class="reference internal" href="fix.html"><em>fixes</em></a> produce global quantities.  See the doc pages for
 individual fixes for info on which ones produce such values.
-<A HREF = "variable.html">Variables</A> of style <I>equal</I> are the only ones that can
-be used with this fix.  Variables of style <I>atom</I> cannot be used,
-since they produce per-atom values.
-</P>
-<P>The input values must either be all scalars.  What kinds of
+<a class="reference internal" href="variable.html"><em>Variables</em></a> of style <em>equal</em> are the only ones that can
+be used with this fix.  Variables of style <em>atom</em> cannot be used,
+since they produce per-atom values.</p>
+<p>The input values must either be all scalars.  What kinds of
 correlations between input values are calculated is determined by the
-<I>type</I> keyword as discussed below.
-</P>
-<HR>
-
-<P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what
+<em>type</em> keyword as discussed below.</p>
+<hr class="docutils" />
+<p>The <em>Nevery</em>, <em>Nrepeat</em>, and <em>Nfreq</em> arguments specify on what
 timesteps the input values will be used to calculate correlation data.
-The input values are sampled every <I>Nevery</I> timesteps.  The
+The input values are sampled every <em>Nevery</em> timesteps.  The
 correlation data for the preceding samples is computed on timesteps
-that are a multiple of <I>Nfreq</I>.  Consider a set of samples from some
+that are a multiple of <em>Nfreq</em>.  Consider a set of samples from some
 initial time up to an output timestep.  The initial time could be the
-beginning of the simulation or the last output time; see the <I>ave</I>
+beginning of the simulation or the last output time; see the <em>ave</em>
 keyword for options.  For the set of samples, the correlation value
-Cij is calculated as:
-</P>
-<PRE>Cij(delta) = ave(Vi(t)*Vj(t+delta)) 
-</PRE>
-<P>which is the correlation value between input values Vi and Vj,
+Cij is calculated as:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">Cij</span><span class="p">(</span><span class="n">delta</span><span class="p">)</span> <span class="o">=</span> <span class="n">ave</span><span class="p">(</span><span class="n">Vi</span><span class="p">(</span><span class="n">t</span><span class="p">)</span><span class="o">*</span><span class="n">Vj</span><span class="p">(</span><span class="n">t</span><span class="o">+</span><span class="n">delta</span><span class="p">))</span>
+</pre></div>
+</div>
+<p>which is the correlation value between input values Vi and Vj,
 separated by time delta.  Note that the second value Vj in the pair is
 always the one sampled at the later time.  The ave() represents an
 average over every pair of samples in the set that are separated by
-time delta.  The maximum delta used is of size (<I>Nrepeat</I>-1)*<I>Nevery</I>.
-Thus the correlation between a pair of input values yields <I>Nrepeat</I>
-correlation datums:
-</P>
-<PRE>Cij(0), Cij(Nevery), Cij(2*Nevery), ..., Cij((Nrepeat-1)*Nevery) 
-</PRE>
-<P>For example, if Nevery=5, Nrepeat=6, and Nfreq=100, then values on
+time delta.  The maximum delta used is of size (<em>Nrepeat</em>-1)**Nevery*.
+Thus the correlation between a pair of input values yields <em>Nrepeat</em>
+correlation datums:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">Cij</span><span class="p">(</span><span class="mi">0</span><span class="p">),</span> <span class="n">Cij</span><span class="p">(</span><span class="n">Nevery</span><span class="p">),</span> <span class="n">Cij</span><span class="p">(</span><span class="mi">2</span><span class="o">*</span><span class="n">Nevery</span><span class="p">),</span> <span class="o">...</span><span class="p">,</span> <span class="n">Cij</span><span class="p">((</span><span class="n">Nrepeat</span><span class="o">-</span><span class="mi">1</span><span class="p">)</span><span class="o">*</span><span class="n">Nevery</span><span class="p">)</span>
+</pre></div>
+</div>
+<p>For example, if Nevery=5, Nrepeat=6, and Nfreq=100, then values on
 timesteps 0,5,10,15,...,100 will be used to compute the final averages
 on timestep 100.  Six averages will be computed: Cij(0), Cij(5),
 Cij(10), Cij(15), Cij(20), and Cij(25).  Cij(10) on timestep 100 will
 be the average of 19 samples, namely Vi(0)*Vj(10), Vi(5)*Vj(15),
-Vi(10)*V j20), Vi(15)*Vj(25), ..., Vi(85)*Vj(95), Vi(90)*Vj(100).
-</P>
-<P><I>Nfreq</I> must be a multiple of <I>Nevery</I>; <I>Nevery</I> and <I>Nrepeat</I> must be
-non-zero.  Also, if the <I>ave</I> keyword is set to <I>one</I> which is the
-default, then <I>Nfreq</I> >= (<I>Nrepeat</I>-1)*<I>Nevery</I> is required.
-</P>
-<HR>
-
-<P>If a value begins with "c_", a compute ID must follow which has been
+Vi(10)*V j20), Vi(15)*Vj(25), ..., Vi(85)*Vj(95), Vi(90)*Vj(100).</p>
+<p><em>Nfreq</em> must be a multiple of <em>Nevery</em>; <em>Nevery</em> and <em>Nrepeat</em> must be
+non-zero.  Also, if the <em>ave</em> keyword is set to <em>one</em> which is the
+default, then <em>Nfreq</em> &gt;= (<em>Nrepeat</em>-1)**Nevery* is required.</p>
+<hr class="docutils" />
+<p>If a value begins with &#8220;<a href="#id3"><span class="problematic" id="id4">c_</span></a>&#8221;, a compute ID must follow which has been
 previously defined in the input script.  If no bracketed term is
 appended, the global scalar calculated by the compute is used.  If a
 bracketed term is appended, the Ith element of the global vector
-calculated by the compute is used.
-</P>
-<P>Note that there is a <A HREF = "compute_reduce.html">compute reduce</A> command
+calculated by the compute is used.</p>
+<p>Note that there is a <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> command
 which can sum per-atom quantities into a global scalar or vector which
 can thus be accessed by fix ave/correlate.  Or it can be a compute
-defined not in your input script, but by <A HREF = "thermo_style.html">thermodynamic
-output</A> or other fixes such as <A HREF = "fix_nh.html">fix nvt</A>
-or <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>.  See the doc pages for
+defined not in your input script, but by <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a> or other fixes such as <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>
+or <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>.  See the doc pages for
 these commands which give the IDs of these computes.  Users can also
-write code for their own compute styles and <A HREF = "Section_modify.html">add them to
-LAMMPS</A>.
-</P>
-<P>If a value begins with "f_", a fix ID must follow which has been
+write code for their own compute styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
+<p>If a value begins with &#8220;<a href="#id5"><span class="problematic" id="id6">f_</span></a>&#8221;, a fix ID must follow which has been
 previously defined in the input script.  If no bracketed term is
 appended, the global scalar calculated by the fix is used.  If a
 bracketed term is appended, the Ith element of the global vector
-calculated by the fix is used.
-</P>
-<P>Note that some fixes only produce their values on certain timesteps,
-which must be compatible with <I>Nevery</I>, else an error will result.
-Users can also write code for their own fix styles and <A HREF = "Section_modify.html">add them to
-LAMMPS</A>.
-</P>
-<P>If a value begins with "v_", a variable name must follow which has
+calculated by the fix is used.</p>
+<p>Note that some fixes only produce their values on certain timesteps,
+which must be compatible with <em>Nevery</em>, else an error will result.
+Users can also write code for their own fix styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
+<p>If a value begins with &#8220;<a href="#id7"><span class="problematic" id="id8">v_</span></a>&#8221;, a variable name must follow which has
 been previously defined in the input script.  Only equal-style
-variables can be referenced.  See the <A HREF = "variable.html">variable</A> command
-for details.  Note that variables of style <I>equal</I> define a formula
+variables can be referenced.  See the <a class="reference internal" href="variable.html"><em>variable</em></a> command
+for details.  Note that variables of style <em>equal</em> define a formula
 which can reference individual atom properties or thermodynamic
 keywords, or they can invoke other computes, fixes, or variables when
 they are evaluated, so this is a very general means of specifying
-quantities to time correlate.
-</P>
-<HR>
-
-<P>Additional optional keywords also affect the operation of this fix.
-</P>
-<P>The <I>type</I> keyword determines which pairs of input values are
+quantities to time correlate.</p>
+<hr class="docutils" />
+<p>Additional optional keywords also affect the operation of this fix.</p>
+<p>The <em>type</em> keyword determines which pairs of input values are
 correlated with each other.  For N input values Vi, for i = 1 to N,
 let the number of pairs = Npair.  Note that the second value in the
-pair Vi(t)*Vj(t+delta) is always the one sampled at the later time.
-</P>
-<UL><LI>If <I>type</I> is set to <I>auto</I> then each input value is correlated with
-itself.  I.e. Cii = Vi*Vi, for i = 1 to N, so Npair = N. 
-
-<LI>If <I>type</I> is set
-to <I>upper</I> then each input value is correlated with every succeeding
-value.  I.e. Cij = Vi*Vj, for i < j, so Npair = N*(N-1)/2. 
-
-<LI>If <I>type</I> is set
-to <I>lower</I> then each input value is correlated with every preceeding
-value.  I.e. Cij = Vi*Vj, for i > j, so Npair = N*(N-1)/2. 
-
-<LI>If <I>type</I> is set to <I>auto/upper</I> then each input value is correlated
-with itself and every succeeding value.  I.e. Cij = Vi*Vj, for i >= j,
-so Npair = N*(N+1)/2. 
-
-<LI>If <I>type</I> is set to <I>auto/lower</I> then each input value is correlated
-with itself and every preceding value.  I.e. Cij = Vi*Vj, for i <= j,
-so Npair = N*(N+1)/2. 
-
-<LI>If <I>type</I> is set to <I>full</I> then each input value is correlated with
+pair Vi(t)*Vj(t+delta) is always the one sampled at the later time.</p>
+<ul class="simple">
+<li>If <em>type</em> is set to <em>auto</em> then each input value is correlated with
+itself.  I.e. Cii = Vi*Vi, for i = 1 to N, so Npair = N.</li>
+<li>If <em>type</em> is set
+to <em>upper</em> then each input value is correlated with every succeeding
+value.  I.e. Cij = Vi*Vj, for i &lt; j, so Npair = N*(N-1)/2.</li>
+<li>If <em>type</em> is set
+to <em>lower</em> then each input value is correlated with every preceeding
+value.  I.e. Cij = Vi*Vj, for i &gt; j, so Npair = N*(N-1)/2.</li>
+<li>If <em>type</em> is set to <em>auto/upper</em> then each input value is correlated
+with itself and every succeeding value.  I.e. Cij = Vi*Vj, for i &gt;= j,
+so Npair = N*(N+1)/2.</li>
+<li>If <em>type</em> is set to <em>auto/lower</em> then each input value is correlated
+with itself and every preceding value.  I.e. Cij = Vi*Vj, for i &lt;= j,
+so Npair = N*(N+1)/2.</li>
+<li>If <em>type</em> is set to <em>full</em> then each input value is correlated with
 itself and every other value.  I.e. Cij = Vi*Vj, for i,j = 1,N so
-Npair = N^2. 
-</UL>
-<P>The <I>ave</I> keyword determines what happens to the accumulation of
-correlation samples every <I>Nfreq</I> timesteps.  If the <I>ave</I> setting is
-<I>one</I>, then the accumulation is restarted or zeroed every <I>Nfreq</I>
-timesteps.  Thus the outputs on successive <I>Nfreq</I> timesteps are
+Npair = N^2.</li>
+</ul>
+<p>The <em>ave</em> keyword determines what happens to the accumulation of
+correlation samples every <em>Nfreq</em> timesteps.  If the <em>ave</em> setting is
+<em>one</em>, then the accumulation is restarted or zeroed every <em>Nfreq</em>
+timesteps.  Thus the outputs on successive <em>Nfreq</em> timesteps are
 essentially independent of each other.  The exception is that the
 Cij(0) = Vi(T)*Vj(T) value at a timestep T, where T is a multiple of
-<I>Nfreq</I>, contributes to the correlation output both at time T and at
-time T+Nfreq.
-</P>
-<P>If the <I>ave</I> setting is <I>running</I>, then the accumulation is never
+<em>Nfreq</em>, contributes to the correlation output both at time T and at
+time T+Nfreq.</p>
+<p>If the <em>ave</em> setting is <em>running</em>, then the accumulation is never
 zeroed.  Thus the output of correlation data at any timestep is the
-average over samples accumulated every <I>Nevery</I> steps since the fix
+average over samples accumulated every <em>Nevery</em> steps since the fix
 was defined.  it can only be restarted by deleting the fix via the
-<A HREF = "unfix.html">unfix</A> command, or by re-defining the fix by re-specifying
-it.
-</P>
-<P>The <I>start</I> keyword specifies what timestep the accumulation of
+<a class="reference internal" href="unfix.html"><em>unfix</em></a> command, or by re-defining the fix by re-specifying
+it.</p>
+<p>The <em>start</em> keyword specifies what timestep the accumulation of
 correlation samples will begin on.  The default is step 0.  Setting it
 to a larger value can avoid adding non-equilibrated data to the
-correlation averages.
-</P>
-<P>The <I>prefactor</I> keyword specifies a constant which will be used as a
+correlation averages.</p>
+<p>The <em>prefactor</em> keyword specifies a constant which will be used as a
 multiplier on the correlation data after it is averaged.  It is
 effectively a scale factor on Vi*Vj, which can be used to account for
-the size of the time window or other unit conversions.
-</P>
-<P>The <I>file</I> keyword allows a filename to be specified.  Every <I>Nfreq</I>
+the size of the time window or other unit conversions.</p>
+<p>The <em>file</em> keyword allows a filename to be specified.  Every <em>Nfreq</em>
 steps, an array of correlation data is written to the file.  The
-number of rows is <I>Nrepeat</I>, as described above.  The number of
+number of rows is <em>Nrepeat</em>, as described above.  The number of
 columns is the Npair+2, also as described above.  Thus the file ends
-up to be a series of these array sections.
-</P>
-<P>The <I>overwrite</I> keyword will continuously overwrite the output file
+up to be a series of these array sections.</p>
+<p>The <em>overwrite</em> keyword will continuously overwrite the output file
 with the latest output, so that it only contains one timestep worth of
-output.  This option can only be used with the <I>ave running</I> setting.
-</P>
-<P>The <I>title1</I> and <I>title2</I> and <I>title3</I> keywords allow specification of
+output.  This option can only be used with the <em>ave running</em> setting.</p>
+<p>The <em>title1</em> and <em>title2</em> and <em>title3</em> keywords allow specification of
 the strings that will be printed as the first 3 lines of the output
-file, assuming the <I>file</I> keyword was used.  LAMMPS uses default
-values for each of these, so they do not need to be specified.
-</P>
-<P>By default, these header lines are as follows:
-</P>
-<PRE># Time-correlated data for fix ID
-# TimeStep Number-of-time-windows
-# Index TimeDelta Ncount valueI*valueJ valueI*valueJ ... 
-</PRE>
-<P>In the first line, ID is replaced with the fix-ID.  The second line
+file, assuming the <em>file</em> keyword was used.  LAMMPS uses default
+values for each of these, so they do not need to be specified.</p>
+<p>By default, these header lines are as follows:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="c"># Time-correlated data for fix ID</span>
+<span class="c"># TimeStep Number-of-time-windows</span>
+<span class="c"># Index TimeDelta Ncount valueI*valueJ valueI*valueJ ...</span>
+</pre></div>
+</div>
+<p>In the first line, ID is replaced with the fix-ID.  The second line
 describes the two values that are printed at the first of each section
 of output.  In the third line the value pairs are replaced with the
-appropriate fields from the fix ave/correlate command.
-</P>
-<HR>
-
-<P>Let Sij = a set of time correlation data for input values I and J,
-namely the <I>Nrepeat</I> values:
-</P>
-<PRE>Sij = Cij(0), Cij(Nevery), Cij(2*Nevery), ..., Cij(*Nrepeat-1)*Nevery) 
-</PRE>
-<P>As explained below, these datums are output as one column of a global
-array, which is effectively the correlation matrix.
-</P>
-<P>The <I>trap</I> function defined for <A HREF = "variable.html">equal-style variables</A>
+appropriate fields from the fix ave/correlate command.</p>
+<hr class="docutils" />
+<p>Let Sij = a set of time correlation data for input values I and J,
+namely the <em>Nrepeat</em> values:</p>
+<div class="highlight-python"><div class="highlight"><pre>Sij = Cij(0), Cij(Nevery), Cij(2*Nevery), ..., Cij(*Nrepeat-1)*Nevery)
+</pre></div>
+</div>
+<p>As explained below, these datums are output as one column of a global
+array, which is effectively the correlation matrix.</p>
+<p>The <em>trap</em> function defined for <a class="reference internal" href="variable.html"><em>equal-style variables</em></a>
 can be used to perform a time integration of this vector of datums,
 using a trapezoidal rule.  This is useful for calculating various
 quantities which can be derived from time correlation data.  If a
 normalization factor is needed for the time integration, it can be
-included in the variable formula or via the <I>prefactor</I> keyword.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
-are relevant to this fix.
-</P>
-<P>This fix computes a global array of values which can be accessed by
-various <A HREF = "Section_howto.html#howto_15">output commands</A>.  The values can
-only be accessed on timesteps that are multiples of <I>Nfreq</I> since that
+included in the variable formula or via the <em>prefactor</em> keyword.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+are relevant to this fix.</p>
+<p>This fix computes a global array of values which can be accessed by
+various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The values can
+only be accessed on timesteps that are multiples of <em>Nfreq</em> since that
 is when averaging is performed.  The global array has # of rows =
-<I>Nrepeat</I> and # of columns = Npair+2.  The first column has the time
+<em>Nrepeat</em> and # of columns = Npair+2.  The first column has the time
 delta (in timesteps) between the pairs of input values used to
 calculate the correlation, as described above.  The 2nd column has the
 number of samples contributing to the correlation average, as
 described above.  The remaining Npair columns are for I,J pairs of the
-N input values, as determined by the <I>type</I> keyword, as described
-above.
-</P>
-<UL><LI>For <I>type</I> = <I>auto</I>, the Npair = N columns are ordered: C11, C22, ...,
-CNN. 
-
-<LI>For <I>type</I> = <I>upper</I>, the Npair = N*(N-1)/2 columns are ordered: C12,
-C13, ..., C1N, C23, ..., C2N, C34, ..., CN-1N. 
-
-<LI>For <I>type</I> = <I>lower</I>, the Npair = N*(N-1)/2 columns are ordered: C21,
-C31, C32, C41, C42, C43, ..., CN1, CN2, ..., CNN-1. 
-
-<LI>For <I>type</I> = <I>auto/upper</I>, the Npair = N*(N+1)/2 columns are ordered:
+N input values, as determined by the <em>type</em> keyword, as described
+above.</p>
+<ul class="simple">
+<li>For <em>type</em> = <em>auto</em>, the Npair = N columns are ordered: C11, C22, ...,
+CNN.</li>
+<li>For <em>type</em> = <em>upper</em>, the Npair = N*(N-1)/2 columns are ordered: C12,
+C13, ..., C1N, C23, ..., C2N, C34, ..., CN-1N.</li>
+<li>For <em>type</em> = <em>lower</em>, the Npair = N*(N-1)/2 columns are ordered: C21,
+C31, C32, C41, C42, C43, ..., CN1, CN2, ..., CNN-1.</li>
+<li>For <em>type</em> = <em>auto/upper</em>, the Npair = N*(N+1)/2 columns are ordered:
 C11, C12, C13, ..., C1N, C22, C23, ..., C2N, C33, C34, ..., CN-1N,
-CNN. 
-
-<LI>For <I>type</I> = <I>auto/lower</I>, the Npair = N*(N+1)/2 columns are ordered:
+CNN.</li>
+<li>For <em>type</em> = <em>auto/lower</em>, the Npair = N*(N+1)/2 columns are ordered:
 C11, C21, C22, C31, C32, C33, C41, ..., C44, CN1, CN2, ..., CNN-1,
-CNN. 
-
-<LI>For <I>type</I> = <I>full</I>, the Npair = N^2 columns are ordered: C11, C12,
+CNN.</li>
+<li>For <em>type</em> = <em>full</em>, the Npair = N^2 columns are ordered: C11, C12,
 ..., C1N, C21, C22, ..., C2N, C31, ..., C3N, ..., CN1, ..., CNN-1,
-CNN. 
-</UL>
-<P>The array values calculated by this fix are treated as "intensive".
+CNN.</li>
+</ul>
+<p>The array values calculated by this fix are treated as &#8220;intensive&#8221;.
 If you need to divide them by the number of atoms, you must do this in
 a later processing step, e.g. when using them in a
-<A HREF = "variable.html">variable</A>.
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute.html">compute</A>, <A HREF = "fix_ave_time.html">fix ave/time</A>, <A HREF = "fix_ave_atom.html">fix
-ave/atom</A>, <A HREF = "fix_ave_spatial.html">fix ave/spatial</A>,
-<A HREF = "fix_ave_histo.html">fix ave/histo</A>, <A HREF = "variable.html">variable</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<P>The option defaults are ave = one, type = auto, start = 0, no file
-output, title 1,2,3 = strings as described above, and prefactor = 1.0.
-</P>
-</HTML>
+<a class="reference internal" href="variable.html"><em>variable</em></a>.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>, <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>, <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>,
+<a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a>, <a class="reference internal" href="variable.html"><em>variable</em></a></p>
+<p><strong>Default:</strong> none</p>
+<p>The option defaults are ave = one, type = auto, start = 0, no file
+output, title 1,2,3 = strings as described above, and prefactor = 1.0.</p>
+</div>
+</div>
+
+
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+++ b/doc/fix_ave_histo.html
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-
-
-<HR>
-
-<H3>fix ave/histo command 
-</H3>
-<H3>fix ave/histo/weight command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID style Nevery Nrepeat Nfreq lo hi Nbin value1 value2 ... keyword args ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>style = <I>ave/histo</I> or <I>ave/histo/weight</I> = style name of this fix command 
-
-<LI>Nevery = use input values every this many timesteps 
-
-<LI>Nrepeat = # of times to use input values for calculating histogram 
-
-<LI>Nfreq = calculate histogram every this many timesteps 
-
-<LI>lo,hi = lo/hi bounds within which to histogram 
-
-<LI>Nbin = # of histogram bins 
-
-<LI>one or more input values can be listed 
-
-<LI>value = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[N], f_ID, f_ID[N], v_name 
-
-<PRE>  x,y,z,vx,vy,vz,fx,fy,fz = atom attribute (position, velocity, force component)
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix ave/histo command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-ave-histo-command">
+<span id="index-0"></span><h1>fix ave/histo command<a class="headerlink" href="#fix-ave-histo-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-ave-histo-weight-command">
+<h1>fix ave/histo/weight command<a class="headerlink" href="#fix-ave-histo-weight-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID style Nevery Nrepeat Nfreq lo hi Nbin value1 value2 ... keyword args ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>style = <em>ave/histo</em> or <em>ave/histo/weight</em> = style name of this fix command</li>
+<li>Nevery = use input values every this many timesteps</li>
+<li>Nrepeat = # of times to use input values for calculating histogram</li>
+<li>Nfreq = calculate histogram every this many timesteps</li>
+<li>lo,hi = lo/hi bounds within which to histogram</li>
+<li>Nbin = # of histogram bins</li>
+<li>one or more input values can be listed</li>
+<li>value = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[N], f_ID, f_ID[N], v_name</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>x,y,z,vx,vy,vz,fx,fy,fz = atom attribute (position, velocity, force component)
   c_ID = scalar or vector calculated by a compute with ID
   c_ID[I] = Ith component of vector or Ith column of array calculated by a compute with ID
   f_ID = scalar or vector calculated by a fix with ID
   f_ID[I] = Ith component of vector or Ith column of array calculated by a fix with ID
-  v_name = value(s) calculated by an equal-style or atom-style variable with name 
-</PRE>
-<LI>zero or more keyword/arg pairs may be appended 
-
-<LI>keyword = <I>mode</I> or <I>file</I> or <I>ave</I> or <I>start</I> or <I>beyond</I> or <I>overwrite</I> or <I>title1</I> or <I>title2</I> or <I>title3</I> 
-
-<PRE>  <I>mode</I> arg = <I>scalar</I> or <I>vector</I>
+  v_name = value(s) calculated by an equal-style or atom-style variable with name
+</pre></div>
+</div>
+<ul class="simple">
+<li>zero or more keyword/arg pairs may be appended</li>
+<li>keyword = <em>mode</em> or <em>file</em> or <em>ave</em> or <em>start</em> or <em>beyond</em> or <em>overwrite</em> or <em>title1</em> or <em>title2</em> or <em>title3</em></li>
+</ul>
+<pre class="literal-block">
+<em>mode</em> arg = <em>scalar</em> or <em>vector</em>
     scalar = all input values are scalars
     vector = all input values are vectors
-  <I>file</I> arg = filename
+  <em>file</em> arg = filename
     filename = name of file to output histogram(s) to
-  <I>ave</I> args = <I>one</I> or <I>running</I> or <I>window</I>
+  <em>ave</em> args = <em>one</em> or <em>running</em> or <em>window</em>
     one = output a new average value every Nfreq steps
     running = output cumulative average of all previous Nfreq steps
     window M = output average of M most recent Nfreq steps
-  <I>start</I> args = Nstart
+  <em>start</em> args = Nstart
     Nstart = start averaging on this timestep
-  <I>beyond</I> arg = <I>ignore</I> or <I>end</I> or <I>extra</I>
+  <em>beyond</em> arg = <em>ignore</em> or <em>end</em> or <em>extra</em>
     ignore = ignore values outside histogram lo/hi bounds
     end = count values outside histogram lo/hi bounds in end bins
     extra = create 2 extra bins for value outside histogram lo/hi bounds
-  <I>overwrite</I> arg = none = overwrite output file with only latest output
-  <I>title1</I> arg = string
+  <em>overwrite</em> arg = none = overwrite output file with only latest output
+  <em>title1</em> arg = string
     string = text to print as 1st line of output file
-  <I>title2</I> arg = string
+  <em>title2</em> arg = string
     string = text to print as 2nd line of output file
-  <I>title3</I> arg = string
-    string = text to print as 3rd line of output file, only for vector mode 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all ave/histo 100 5 1000 0.5 1.5 50 c_myTemp file temp.histo ave running
-fix 1 all ave/histo 100 5 1000 -5 5 100 c_thermo_press[2] c_thermo_press[3] title1 "My output values"
-fix 1 all ave/histo 1 100 1000 -2.0 2.0 18 vx vy vz mode vector ave running beyond extra 
-fix 1 all ave/histo/weight 1 1 1 10 100 2000 c_XRD[1] c_XRD[2] 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Use one or more values as inputs every few timesteps, histogram them,
+  <em>title3</em> arg = string
+    string = text to print as 3rd line of output file, only for vector mode
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all ave/histo 100 5 1000 0.5 1.5 50 c_myTemp file temp.histo ave running
+fix 1 all ave/histo 100 5 1000 -5 5 100 c_thermo_press[2] c_thermo_press[3] title1 &quot;My output values&quot;
+fix 1 all ave/histo 1 100 1000 -2.0 2.0 18 vx vy vz mode vector ave running beyond extra
+fix 1 all ave/histo/weight 1 1 1 10 100 2000 c_XRD[1] c_XRD[2]
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Use one or more values as inputs every few timesteps, histogram them,
 and average the histogram over longer timescales.  The resulting
-histogram can be used by other <A HREF = "Section_howto.html#howto_15">output
-commands</A>, and can also be written to a
+histogram can be used by other <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>, and can also be written to a
 file.  The fix ave/histo/weight command has identical syntax to fix
 ave/histo, except that exactly two values must be specified.  See
-details below.
-</P>
-<P>The group specified with this command is ignored for global and local
+details below.</p>
+<p>The group specified with this command is ignored for global and local
 input values.  For per-atom input values, only atoms in the group
 contribute to the histogram.  Note that regardless of the specified
 group, specified values may represent calculations performed by
-computes and fixes which store their own "group" definition.
-</P>
-<P>A histogram is simply a count of the number of values that fall within
-a histogram bin.  <I>Nbins</I> are defined, with even spacing between <I>lo</I>
-and <I>hi</I>.  Values that fall outside the lo/hi bounds can be treated in
-different ways; see the discussion of the <I>beyond</I> keyword below.
-</P>
-<P>Each input value can be an atom attribute (position, velocity, force
-component) or can be the result of a <A HREF = "compute.html">compute</A> or
-<A HREF = "fix.html">fix</A> or the evaluation of an equal-style or atom-style
-<A HREF = "variable.html">variable</A>.  The set of input values can be either all
+computes and fixes which store their own &#8220;group&#8221; definition.</p>
+<p>A histogram is simply a count of the number of values that fall within
+a histogram bin.  <em>Nbins</em> are defined, with even spacing between <em>lo</em>
+and <em>hi</em>.  Values that fall outside the lo/hi bounds can be treated in
+different ways; see the discussion of the <em>beyond</em> keyword below.</p>
+<p>Each input value can be an atom attribute (position, velocity, force
+component) or can be the result of a <a class="reference internal" href="compute.html"><em>compute</em></a> or
+<a class="reference internal" href="fix.html"><em>fix</em></a> or the evaluation of an equal-style or atom-style
+<a class="reference internal" href="variable.html"><em>variable</em></a>.  The set of input values can be either all
 global, all per-atom, or all local quantities.  Inputs of different
 kinds (e.g. global and per-atom) cannot be mixed.  Atom attributes are
-per-atom vector values.  See the doc page for individual "compute" and
-"fix" commands to see what kinds of quantities they generate.
-</P>
-<P>The input values must either be all scalars or all vectors (or
-arrays), depending on the setting of the <I>mode</I> keyword.
-</P>
-<P>Note that the output of this command is a single histogram for all
+per-atom vector values.  See the doc page for individual &#8220;compute&#8221; and
+&#8220;fix&#8221; commands to see what kinds of quantities they generate.</p>
+<p>The input values must either be all scalars or all vectors (or
+arrays), depending on the setting of the <em>mode</em> keyword.</p>
+<p>Note that the output of this command is a single histogram for all
 input values combined together, not one histogram per input value.
-See below for details on the format of the output of this fix.
-</P>
-<P>If <I>mode</I> = vector, then the input values may either be vectors or
+See below for details on the format of the output of this fix.</p>
+<p>If <em>mode</em> = vector, then the input values may either be vectors or
 arrays.  If a global array is listed, then it is the same as if the
 individual columns of the array had been listed one by one.
-E.g. these 2 fix ave/histo commands are equivalent, since the <A HREF = "compute_com_chunk.html">compute
-com/chunk</A> command creates a global array
-with 3 columns:
-</P>
-<PRE>compute myCOM all com/chunk
+E.g. these 2 fix ave/histo commands are equivalent, since the <a class="reference internal" href="compute_com_chunk.html"><em>compute com/chunk</em></a> command creates a global array
+with 3 columns:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute myCOM all com/chunk
 fix 1 all ave/histo 100 1 100 c_myCOM file tmp1.com mode vector
-fix 2 all ave/histo 100 1 100 c_myCOM[1] c_myCOM[2] c_myCOM[3] file tmp2.com mode vector 
-</PRE>
-<P>If the fix ave/histo/weight command is used, exactly two values must
+fix 2 all ave/histo 100 1 100 c_myCOM[1] c_myCOM[2] c_myCOM[3] file tmp2.com mode vector
+</pre></div>
+</div>
+<p>If the fix ave/histo/weight command is used, exactly two values must
 be specified.  If the values are vectors, they must be the same
 length.  The first value (a scalar or vector) is what is histogrammed
 into bins, in the same manner the fix ave/histo command operates.  The
-second value (a scalar or vector) is used as a "weight".  This means
-that instead of each value tallying a "1" to its bin, the
+second value (a scalar or vector) is used as a &#8220;weight&#8221;.  This means
+that instead of each value tallying a &#8220;1&#8221; to its bin, the
 corresponding weight is tallied.  E.g. the Nth entry in the first
-vector tallies the Nth entry (weight) in the second vector.
-</P>
-<HR>
-
-<P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what
+vector tallies the Nth entry (weight) in the second vector.</p>
+<hr class="docutils" />
+<p>The <em>Nevery</em>, <em>Nrepeat</em>, and <em>Nfreq</em> arguments specify on what
 timesteps the input values will be used in order to contribute to the
 histogram.  The final histogram is generated on timesteps that are
-multiple of <I>Nfreq</I>.  It is averaged over <I>Nrepeat</I> histograms,
-computed in the preceding portion of the simulation every <I>Nevery</I>
-timesteps.  <I>Nfreq</I> must be a multiple of <I>Nevery</I> and <I>Nevery</I> must
-be non-zero even if <I>Nrepeat</I> is 1.  Also, the timesteps contributing
-to the histogram cannot overlap, i.e. Nfreq > (Nrepeat-1)*Nevery is
-required.
-</P>
-<P>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then input values
+multiple of <em>Nfreq</em>.  It is averaged over <em>Nrepeat</em> histograms,
+computed in the preceding portion of the simulation every <em>Nevery</em>
+timesteps.  <em>Nfreq</em> must be a multiple of <em>Nevery</em> and <em>Nevery</em> must
+be non-zero even if <em>Nrepeat</em> is 1.  Also, the timesteps contributing
+to the histogram cannot overlap, i.e. Nfreq &gt; (Nrepeat-1)*Nevery is
+required.</p>
+<p>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then input values
 on timesteps 90,92,94,96,98,100 will be used to compute the final
 histogram on timestep 100.  Similarly for timesteps
 190,192,194,196,198,200 on timestep 200, etc.  If Nrepeat=1 and Nfreq
 = 100, then no time averaging of the histogram is done; a histogram is
-simply generated on timesteps 100,200,etc.
-</P>
-<HR>
-
-<P>The atom attribute values (x,y,z,vx,vy,vz,fx,fy,fz) are
+simply generated on timesteps 100,200,etc.</p>
+<hr class="docutils" />
+<p>The atom attribute values (x,y,z,vx,vy,vz,fx,fy,fz) are
 self-explanatory.  Note that other atom attributes can be used as
-inputs to this fix by using the <A HREF = "compute_property_atom.html">compute
-property/atom</A> command and then specifying
-an input value from that compute.
-</P>
-<P>If a value begins with "c_", a compute ID must follow which has been
-previously defined in the input script.  If <I>mode</I> = scalar, then if
+inputs to this fix by using the <a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a> command and then specifying
+an input value from that compute.</p>
+<p>If a value begins with &#8220;<a href="#id1"><span class="problematic" id="id2">c_</span></a>&#8221;, a compute ID must follow which has been
+previously defined in the input script.  If <em>mode</em> = scalar, then if
 no bracketed term is appended, the global scalar calculated by the
 compute is used.  If a bracketed term is appended, the Ith element of
-the global vector calculated by the compute is used.  If <I>mode</I> =
+the global vector calculated by the compute is used.  If <em>mode</em> =
 vector, then if no bracketed term is appended, the global or per-atom
 or local vector calculated by the compute is used.  Or if the compute
 calculates an array, all of the columns of the array are used as if
 they had been specified as individual vectors (see description above).
 If a bracketed term is appended, the Ith column of the global or
-per-atom or local array calculated by the compute is used.
-</P>
-<P>Note that there is a <A HREF = "compute_reduce.html">compute reduce</A> command
+per-atom or local array calculated by the compute is used.</p>
+<p>Note that there is a <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> command
 which can sum per-atom quantities into a global scalar or vector which
 can thus be accessed by fix ave/histo.  Or it can be a compute defined
-not in your input script, but by <A HREF = "thermo_style.html">thermodynamic
-output</A> or other fixes such as <A HREF = "fix_nh.html">fix
-nvt</A> or <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>.  See
+not in your input script, but by <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a> or other fixes such as <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> or <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>.  See
 the doc pages for these commands which give the IDs of these computes.
-Users can also write code for their own compute styles and <A HREF = "Section_modify.html">add them
-to LAMMPS</A>.
-</P>
-<P>If a value begins with "f_", a fix ID must follow which has been
-previously defined in the input script.  If <I>mode</I> = scalar, then if
+Users can also write code for their own compute styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
+<p>If a value begins with &#8220;<a href="#id3"><span class="problematic" id="id4">f_</span></a>&#8221;, a fix ID must follow which has been
+previously defined in the input script.  If <em>mode</em> = scalar, then if
 no bracketed term is appended, the global scalar calculated by the fix
 is used.  If a bracketed term is appended, the Ith element of the
-global vector calculated by the fix is used.  If <I>mode</I> = vector, then
+global vector calculated by the fix is used.  If <em>mode</em> = vector, then
 if no bracketed term is appended, the global or per-atom or local
 vector calculated by the fix is used.  Or if the fix calculates an
 array, all of the columns of the array are used as if they had been
 specified as individual vectors (see description above).  If a
 bracketed term is appended, the Ith column of the global or per-atom
-or local array calculated by the fix is used.
-</P>
-<P>Note that some fixes only produce their values on certain timesteps,
-which must be compatible with <I>Nevery</I>, else an error will result.
-Users can also write code for their own fix styles and <A HREF = "Section_modify.html">add them to
-LAMMPS</A>.
-</P>
-<P>If a value begins with "v_", a variable name must follow which has
-been previously defined in the input script.  If <I>mode</I> = scalar, then
+or local array calculated by the fix is used.</p>
+<p>Note that some fixes only produce their values on certain timesteps,
+which must be compatible with <em>Nevery</em>, else an error will result.
+Users can also write code for their own fix styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
+<p>If a value begins with &#8220;<a href="#id5"><span class="problematic" id="id6">v_</span></a>&#8221;, a variable name must follow which has
+been previously defined in the input script.  If <em>mode</em> = scalar, then
 only equal-style variables can be used, which produce a global value.
-If <I>mode</I> = vector, then only atom-style variables can be used, which
-produce a per-atom vector.  See the <A HREF = "variable.html">variable</A> command
-for details.  Note that variables of style <I>equal</I> and <I>atom</I> define a
+If <em>mode</em> = vector, then only atom-style variables can be used, which
+produce a per-atom vector.  See the <a class="reference internal" href="variable.html"><em>variable</em></a> command
+for details.  Note that variables of style <em>equal</em> and <em>atom</em> define a
 formula which can reference individual atom properties or
 thermodynamic keywords, or they can invoke other computes, fixes, or
 variables when they are evaluated, so this is a very general means of
-specifying quantities to histogram.
-</P>
-<HR>
-
-<P>Additional optional keywords also affect the operation of this fix.
-</P>
-<P>If the <I>mode</I> keyword is set to <I>scalar</I>, then all input values must
-be global scalars, or elements of global vectors.  If the <I>mode</I>
-keyword is set to <I>vector</I>, then all input values must be global or
+specifying quantities to histogram.</p>
+<hr class="docutils" />
+<p>Additional optional keywords also affect the operation of this fix.</p>
+<p>If the <em>mode</em> keyword is set to <em>scalar</em>, then all input values must
+be global scalars, or elements of global vectors.  If the <em>mode</em>
+keyword is set to <em>vector</em>, then all input values must be global or
 per-atom or local vectors, or columns of global or per-atom or local
-arrays.
-</P>
-<P>The <I>beyond</I> keyword determines how input values that fall outside the
-<I>lo</I> to <I>hi</I> bounds are treated.  Values such that <I>lo</I> <= value <=
-<I>hi</I> are assigned to one bin.  Values on a bin boundary are assigned
-to the lower of the 2 bins.  If <I>beyond</I> is set to <I>ignore</I> then
-values < <I>lo</I> and values > <I>hi</I> are ignored, i.e. they are not binned.
-If <I>beyond</I> is set to <I>end</I> then values < <I>lo</I> are counted in the
-first bin and values > <I>hi</I> are counted in the last bin.  If <I>beyond</I>
-is set to <I>extend</I> then two extra bins are created, so that there are
-Nbins+2 total bins.  Values < <I>lo</I> are counted in the first bin and
-values > <I>hi</I> are counted in the last bin (Nbins+1).  Values between
-<I>lo</I> and <I>hi</I> (inclusive) are counted in bins 2 thru Nbins+1.  The
-"coordinate" stored and printed for these two extra bins is <I>lo</I> and
-<I>hi</I>.
-</P>
-<P>The <I>ave</I> keyword determines how the histogram produced every <I>Nfreq</I>
+arrays.</p>
+<p>The <em>beyond</em> keyword determines how input values that fall outside the
+<em>lo</em> to <em>hi</em> bounds are treated.  Values such that <em>lo</em> &lt;= value &lt;=
+<em>hi</em> are assigned to one bin.  Values on a bin boundary are assigned
+to the lower of the 2 bins.  If <em>beyond</em> is set to <em>ignore</em> then
+values &lt; <em>lo</em> and values &gt; <em>hi</em> are ignored, i.e. they are not binned.
+If <em>beyond</em> is set to <em>end</em> then values &lt; <em>lo</em> are counted in the
+first bin and values &gt; <em>hi</em> are counted in the last bin.  If <em>beyond</em>
+is set to <em>extend</em> then two extra bins are created, so that there are
+Nbins+2 total bins.  Values &lt; <em>lo</em> are counted in the first bin and
+values &gt; <em>hi</em> are counted in the last bin (Nbins+1).  Values between
+<em>lo</em> and <em>hi</em> (inclusive) are counted in bins 2 thru Nbins+1.  The
+&#8220;coordinate&#8221; stored and printed for these two extra bins is <em>lo</em> and
+<em>hi</em>.</p>
+<p>The <em>ave</em> keyword determines how the histogram produced every <em>Nfreq</em>
 steps are averaged with histograms produced on previous steps that
-were multiples of <I>Nfreq</I>, before they are accessed by another output
-command or written to a file.
-</P>
-<P>If the <I>ave</I> setting is <I>one</I>, then the histograms produced on
-timesteps that are multiples of <I>Nfreq</I> are independent of each other;
-they are output as-is without further averaging.
-</P>
-<P>If the <I>ave</I> setting is <I>running</I>, then the histograms produced on
-timesteps that are multiples of <I>Nfreq</I> are summed and averaged in a
+were multiples of <em>Nfreq</em>, before they are accessed by another output
+command or written to a file.</p>
+<p>If the <em>ave</em> setting is <em>one</em>, then the histograms produced on
+timesteps that are multiples of <em>Nfreq</em> are independent of each other;
+they are output as-is without further averaging.</p>
+<p>If the <em>ave</em> setting is <em>running</em>, then the histograms produced on
+timesteps that are multiples of <em>Nfreq</em> are summed and averaged in a
 cumulative sense before being output.  Each bin value in the histogram
 is thus the average of the bin value produced on that timestep with
 all preceding values for the same bin.  This running average begins
 when the fix is defined; it can only be restarted by deleting the fix
-via the <A HREF = "unfix.html">unfix</A> command, or by re-defining the fix by
-re-specifying it.
-</P>
-<P>If the <I>ave</I> setting is <I>window</I>, then the histograms produced on
-timesteps that are multiples of <I>Nfreq</I> are summed within a moving
-"window" of time, so that the last M histograms are used to produce
+via the <a class="reference internal" href="unfix.html"><em>unfix</em></a> command, or by re-defining the fix by
+re-specifying it.</p>
+<p>If the <em>ave</em> setting is <em>window</em>, then the histograms produced on
+timesteps that are multiples of <em>Nfreq</em> are summed within a moving
+&#8220;window&#8221; of time, so that the last M histograms are used to produce
 the output.  E.g. if M = 3 and Nfreq = 1000, then the output on step
 10000 will be the combined histogram of the individual histograms on
 steps 8000,9000,10000.  Outputs on early steps will be sums over less
-than M histograms if they are not available.
-</P>
-<P>The <I>start</I> keyword specifies what timestep histogramming will begin
+than M histograms if they are not available.</p>
+<p>The <em>start</em> keyword specifies what timestep histogramming will begin
 on.  The default is step 0.  Often input values can be 0.0 at time 0,
-so setting <I>start</I> to a larger value can avoid including a 0.0 in
-a running or windowed histogram.
-</P>
-<P>The <I>file</I> keyword allows a filename to be specified.  Every <I>Nfreq</I>
+so setting <em>start</em> to a larger value can avoid including a 0.0 in
+a running or windowed histogram.</p>
+<p>The <em>file</em> keyword allows a filename to be specified.  Every <em>Nfreq</em>
 steps, one histogram is written to the file.  This includes a leading
 line that contains the timestep, number of bins, the total count of
 values contributing to the histogram, the count of values that were
-not histogrammed (see the <I>beyond</I> keyword), the minimum value
+not histogrammed (see the <em>beyond</em> keyword), the minimum value
 encountered, and the maximum value encountered.  The min/max values
 include values that were not histogrammed.  Following the leading
 line, one line per bin is written into the file.  Each line contains
-the bin #, the coordinate for the center of the bin (between <I>lo</I> and
-<I>hi</I>), the count of values in the bin, and the normalized count.  The
+the bin #, the coordinate for the center of the bin (between <em>lo</em> and
+<em>hi</em>), the count of values in the bin, and the normalized count.  The
 normalized count is the bin count divided by the total count (not
 including values not histogrammed), so that the normalized values sum
-to 1.0 across all bins.
-</P>
-<P>The <I>overwrite</I> keyword will continuously overwrite the output file
+to 1.0 across all bins.</p>
+<p>The <em>overwrite</em> keyword will continuously overwrite the output file
 with the latest output, so that it only contains one timestep worth of
-output.  This option can only be used with the <I>ave running</I> setting.
-</P>
-<P>The <I>title1</I> and <I>title2</I> and <I>title3</I> keywords allow specification of
+output.  This option can only be used with the <em>ave running</em> setting.</p>
+<p>The <em>title1</em> and <em>title2</em> and <em>title3</em> keywords allow specification of
 the strings that will be printed as the first 3 lines of the output
-file, assuming the <I>file</I> keyword was used.  LAMMPS uses default
-values for each of these, so they do not need to be specified.
-</P>
-<P>By default, these header lines are as follows:
-</P>
-<PRE># Histogram for fix ID
-# TimeStep Number-of-bins Total-counts Missing-counts Min-value Max-value
-# Bin Coord Count Count/Total 
-</PRE>
-<P>In the first line, ID is replaced with the fix-ID.  The second line
+file, assuming the <em>file</em> keyword was used.  LAMMPS uses default
+values for each of these, so they do not need to be specified.</p>
+<p>By default, these header lines are as follows:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="c"># Histogram for fix ID</span>
+<span class="c"># TimeStep Number-of-bins Total-counts Missing-counts Min-value Max-value</span>
+<span class="c"># Bin Coord Count Count/Total</span>
+</pre></div>
+</div>
+<p>In the first line, ID is replaced with the fix-ID.  The second line
 describes the six values that are printed at the first of each section
 of output.  The third describes the 4 values printed for each bin in
-the histogram.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
-are relevant to this fix.
-</P>
-<P>This fix produces a global vector and global array which can be
-accessed by various <A HREF = "Section_howto.html#howto_15">output commands</A>.
+the histogram.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+are relevant to this fix.</p>
+<p>This fix produces a global vector and global array which can be
+accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.
 The values can only be accessed on timesteps that are multiples of
-<I>Nfreq</I> since that is when a histogram is generated.  The global
-vector has 4 values:
-</P>
-<UL><LI>1 = total counts in the histogram
-<LI>2 = values that were not histogrammed (see <I>beyond</I> keyword)
-<LI>3 = min value of all input values, including ones not histogrammed
-<LI>4 = max value of all input values, including ones not histogrammed 
-</UL>
-<P>The global array has # of rows = Nbins and # of columns = 3.  The
+<em>Nfreq</em> since that is when a histogram is generated.  The global
+vector has 4 values:</p>
+<ul class="simple">
+<li>1 = total counts in the histogram</li>
+<li>2 = values that were not histogrammed (see <em>beyond</em> keyword)</li>
+<li>3 = min value of all input values, including ones not histogrammed</li>
+<li>4 = max value of all input values, including ones not histogrammed</li>
+</ul>
+<p>The global array has # of rows = Nbins and # of columns = 3.  The
 first column has the bin coordinate, the 2nd column has the count of
 values in that histogram bin, and the 3rd column has the bin count
 divided by the total count (not including missing counts), so that the
-values in the 3rd column sum to 1.0.
-</P>
-<P>The vector and array values calculated by this fix are all treated as
-"intensive".  If this is not the case, e.g. due to histogramming
+values in the 3rd column sum to 1.0.</p>
+<p>The vector and array values calculated by this fix are all treated as
+&#8220;intensive&#8221;.  If this is not the case, e.g. due to histogramming
 per-atom input values, then you will need to account for that when
-interpreting the values produced by this fix.
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute.html">compute</A>, <A HREF = "fix_ave_atom.html">fix ave/atom</A>, <A HREF = "fix_ave_spatial.html">fix
-ave/spatial</A>, <A HREF = "fix_ave_time.html">fix ave/time</A>,
-<A HREF = "variable.html">variable</A>, <A HREF = "fix_ave_correlate.html">fix ave/correlate</A>,
-</P>
-<P><B>Default:</B> none
-</P>
-<P>The option defaults are mode = scalar, ave = one, start = 0, no file
-output, beyond = ignore, and title 1,2,3 = strings as described above.
-</P>
-</HTML>
+interpreting the values produced by this fix.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>, <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>, <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>,
+<a class="reference internal" href="variable.html"><em>variable</em></a>, <a class="reference internal" href="fix_ave_correlate.html"><em>fix ave/correlate</em></a>,</p>
+<p><strong>Default:</strong> none</p>
+<p>The option defaults are mode = scalar, ave = one, start = 0, no file
+output, beyond = ignore, and title 1,2,3 = strings as described above.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
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+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
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\ No newline at end of file
diff --git a/doc/fix_ave_spatial.html b/doc/fix_ave_spatial.html
index 9d41f243ac..4070005cfd 100644
--- a/doc/fix_ave_spatial.html
+++ b/doc/fix_ave_spatial.html
@@ -1,353 +1,430 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
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+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix ave/spatial command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID ave/spatial Nevery Nrepeat Nfreq dim origin delta ... value1 value2 ... keyword args ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>ave/spatial = style name of this fix command 
-
-<LI>Nevery = use input values every this many timesteps 
-
-<LI>Nrepeat = # of times to use input values for calculating averages 
-
-<LI>Nfreq = calculate averages every this many timesteps 
-
-<LI>dim, origin, delta can be repeated 1, 2, or 3 times for 1d, 2d, or 3d bins 
-
-<PRE>  dim = <I>x</I> or <I>y</I> or <I>z</I>
-  origin = <I>lower</I> or <I>center</I> or <I>upper</I> or coordinate value (distance units)
-  delta = thickness of spatial bins in dim (distance units) 
-</PRE>
-<LI>one or more input values can be listed 
-
-<LI>value = vx, vy, vz, fx, fy, fz, density/mass, density/number, c_ID, c_ID[I], f_ID, f_ID[I], v_name 
-
-<PRE>  vx,vy,vz,fx,fy,fz = atom attribute (velocity, force component)
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix ave/spatial command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-ave-spatial-command">
+<span id="index-0"></span><h1>fix ave/spatial command<a class="headerlink" href="#fix-ave-spatial-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID ave/spatial Nevery Nrepeat Nfreq dim origin delta ... value1 value2 ... keyword args ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>ave/spatial = style name of this fix command</li>
+<li>Nevery = use input values every this many timesteps</li>
+<li>Nrepeat = # of times to use input values for calculating averages</li>
+<li>Nfreq = calculate averages every this many timesteps</li>
+<li>dim, origin, delta can be repeated 1, 2, or 3 times for 1d, 2d, or 3d bins</li>
+</ul>
+<pre class="literal-block">
+dim = <em>x</em> or <em>y</em> or <em>z</em>
+  origin = <em>lower</em> or <em>center</em> or <em>upper</em> or coordinate value (distance units)
+  delta = thickness of spatial bins in dim (distance units)
+</pre>
+<ul class="simple">
+<li>one or more input values can be listed</li>
+<li>value = vx, vy, vz, fx, fy, fz, density/mass, density/number, c_ID, c_ID[I], f_ID, f_ID[I], v_name</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>vx,vy,vz,fx,fy,fz = atom attribute (velocity, force component)
   density/number, density/mass = number or mass density
   c_ID = per-atom vector calculated by a compute with ID
   c_ID[I] = Ith column of per-atom array calculated by a compute with ID
   f_ID = per-atom vector calculated by a fix with ID
   f_ID[I] = Ith column of per-atom array calculated by a fix with ID
-  v_name = per-atom vector calculated by an atom-style variable with name 
-</PRE>
-<LI>zero or more keyword/arg pairs may be appended 
-
-<LI>keyword = <I>region</I> or <I>bound</I> or <I>discard</I> or <I>norm</I> or <I>ave</I> or <I>units</I> or <I>file</I> or <I>overwrite</I> or <I>title1</I> or <I>title2</I> or <I>title3</I> 
-
-<PRE>  <I>region</I> arg = region-ID
-  <I>bound</I> args = x/y/z lo hi
-    x/y/z = <I>x</I> or <I>y</I> or <I>z</I> to bound bins in this dimension
-    lo = <I>lower</I> or coordinate value (distance units)
-    hi = <I>upper</I> or coordinate value (distance units)
-  <I>discard</I> arg = <I>mixed</I> or <I>no</I> or <I>yes</I>
+  v_name = per-atom vector calculated by an atom-style variable with name
+</pre></div>
+</div>
+<ul class="simple">
+<li>zero or more keyword/arg pairs may be appended</li>
+<li>keyword = <em>region</em> or <em>bound</em> or <em>discard</em> or <em>norm</em> or <em>ave</em> or <em>units</em> or <em>file</em> or <em>overwrite</em> or <em>title1</em> or <em>title2</em> or <em>title3</em></li>
+</ul>
+<pre class="literal-block">
+<em>region</em> arg = region-ID
+  <em>bound</em> args = x/y/z lo hi
+    x/y/z = <em>x</em> or <em>y</em> or <em>z</em> to bound bins in this dimension
+    lo = <em>lower</em> or coordinate value (distance units)
+    hi = <em>upper</em> or coordinate value (distance units)
+  <em>discard</em> arg = <em>mixed</em> or <em>no</em> or <em>yes</em>
     mixed = discard atoms outside bins only if bin bounds are explicitly set
     no = always keep out-of-bounds atoms
     yes = always discard out-of-bounds atoms
-  <I>norm</I> arg = <I>all</I> or <I>sample</I>
+  <em>norm</em> arg = <em>all</em> or <em>sample</em>
     region-ID = ID of region atoms must be in to contribute to spatial averaging
-  <I>ave</I> args = <I>one</I> or <I>running</I> or <I>window M</I>
+  <em>ave</em> args = <em>one</em> or <em>running</em> or <em>window M</em>
     one = output new average value every Nfreq steps
     running = output cumulative average of all previous Nfreq steps
     window M = output average of M most recent Nfreq steps
-  <I>units</I> arg = <I>box</I> or <I>lattice</I> or <I>reduced</I>
-  <I>file</I> arg = filename
+  <em>units</em> arg = <em>box</em> or <em>lattice</em> or <em>reduced</em>
+  <em>file</em> arg = filename
     filename = file to write results to
-  <I>overwrite</I> arg = none = overwrite output file with only latest output
-  <I>title1</I> arg = string
+  <em>overwrite</em> arg = none = overwrite output file with only latest output
+  <em>title1</em> arg = string
     string = text to print as 1st line of output file
-  <I>title2</I> arg = string
+  <em>title2</em> arg = string
     string = text to print as 2nd line of output file
-  <I>title3</I> arg = string
-    string = text to print as 3rd line of output file 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all ave/spatial 10000 1 10000 z lower 0.02 c_myCentro units reduced &
-                      title1 "My output values"
+  <em>title3</em> arg = string
+    string = text to print as 3rd line of output file
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all ave/spatial 10000 1 10000 z lower 0.02 c_myCentro units reduced &amp;
+                      title1 &quot;My output values&quot;
 fix 1 flow ave/spatial 100 10 1000 y 0.0 1.0 vx vz norm sample file vel.profile
 fix 1 flow ave/spatial 100 5 1000 z lower 1.0 y 0.0 2.5 density/mass ave running
-fix 1 flow ave/spatial 100 5 1000 z lower 1.0 y 0.0 2.5 density/mass bound y 5.0 20.0 discard yes ave running 
-</PRE>
-<P><B>IMPORTANT NOTE:</B>
-</P>
-<P> The fix ave/spatial command has been replaced by the more flexible
-<A HREF = "fix_ave_chunk.html">fix ave/chunk</A> and <A HREF = "compute_chunk_atom.html">compute
-chunk/atom</A> commands.  The fix ave/spatial
-command will be removed from LAMMPS sometime in the summer of 2015.
-</P>
-<P>Any fix ave/spatial command can be replaced by the two new commands.
+fix 1 flow ave/spatial 100 5 1000 z lower 1.0 y 0.0 2.5 density/mass bound y 5.0 20.0 discard yes ave running
+</pre></div>
+</div>
+<p><strong>IMPORTANT NOTE:</strong></p>
+<p>The fix ave/spatial command has been replaced by the more flexible
+<a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a> and <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a> commands.  The fix ave/spatial
+command will be removed from LAMMPS sometime in the summer of 2015.</p>
+<p>Any fix ave/spatial command can be replaced by the two new commands.
 You simply need to split the fix ave/spatial arguments across the two
-new commands.  For example, this command:
-</P>
-<PRE>fix 1 flow ave/spatial 100 10 1000 y 0.0 1.0 vx vz norm sample file vel.profile 
-</PRE>
-<P>could be replaced by:
-</P>
-<PRE>compute cc1 flow chunk/atom bin/1d y 0.0 1.0 
-fix 1 flow ave/chunk 100 10 1000 cc1 vx vz norm sample file vel.profile 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Use one or more per-atom vectors as inputs every few timesteps, bin
+new commands.  For example, this command:</p>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 flow ave/spatial 100 10 1000 y 0.0 1.0 vx vz norm sample file vel.profile
+</pre></div>
+</div>
+<p>could be replaced by:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute cc1 flow chunk/atom bin/1d y 0.0 1.0
+fix 1 flow ave/chunk 100 10 1000 cc1 vx vz norm sample file vel.profile
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Use one or more per-atom vectors as inputs every few timesteps, bin
 their values spatially into 1d, 2d, or 3d bins based on current atom
 coordinates, and average the bin values over longer timescales.  The
-resulting bin averages can be used by other <A HREF = "Section_howto.html#howto_15">output
-commands</A> such as <A HREF = "thermo_style.html">thermo_style
-custom</A>, and can also be written to a file.
-</P>
-<P>The group specified with the command means only atoms within the group
-contribute to bin averages.  If the <I>region</I> keyword is used, the atom
+resulting bin averages can be used by other <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a> such as <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a>, and can also be written to a file.</p>
+<p>The group specified with the command means only atoms within the group
+contribute to bin averages.  If the <em>region</em> keyword is used, the atom
 must be in both the specified group and the specified geometric
-<A HREF = "region.html">region</A> in order to contribute to bin averages.
-</P>
-<P>Each listed value can be an atom attribute (position, velocity, force
+<a class="reference internal" href="region.html"><em>region</em></a> in order to contribute to bin averages.</p>
+<p>Each listed value can be an atom attribute (position, velocity, force
 component), a mass or number density, or the result of a
-<A HREF = "compute.html">compute</A> or <A HREF = "fix.html">fix</A> or the evaluation of an
-atom-style <A HREF = "variable.html">variable</A>.  In the latter cases, the
+<a class="reference internal" href="compute.html"><em>compute</em></a> or <a class="reference internal" href="fix.html"><em>fix</em></a> or the evaluation of an
+atom-style <a class="reference internal" href="variable.html"><em>variable</em></a>.  In the latter cases, the
 compute, fix, or variable must produce a per-atom quantity, not a
 global quantity.  If you wish to time-average global quantities from a
-compute, fix, or variable, then see the <A HREF = "fix_ave_time.html">fix
-ave/time</A> command.
-</P>
-<P><A HREF = "compute.html">Computes</A> that produce per-atom quantities are those
-which have the word <I>atom</I> in their style name.  See the doc pages for
-individual <A HREF = "fix.html">fixes</A> to determine which ones produce per-atom
-quantities.  <A HREF = "variable.html">Variables</A> of style <I>atom</I> are the only
+compute, fix, or variable, then see the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command.</p>
+<p><a class="reference internal" href="compute.html"><em>Computes</em></a> that produce per-atom quantities are those
+which have the word <em>atom</em> in their style name.  See the doc pages for
+individual <a class="reference internal" href="fix.html"><em>fixes</em></a> to determine which ones produce per-atom
+quantities.  <a class="reference internal" href="variable.html"><em>Variables</em></a> of style <em>atom</em> are the only
 ones that can be used with this fix since all other styles of variable
-produce global quantities.
-</P>
-<P>The per-atom values of each input vector are binned and averaged
-independently of the per-atom values in other input vectors.
-</P>
-<P>The size and dimensionality of the bins (1d = layers or slabs, 2d =
-pencils, 3d = boxes) are determined by the <I>dim</I>, <I>origin</I>, and
-<I>delta</I> settings and how many times they are specified (1, 2, or 3).
-See details below.
-</P>
-<P>IMPORTANT NOTE: This fix works by creating an array of size Nbins by
+produce global quantities.</p>
+<p>The per-atom values of each input vector are binned and averaged
+independently of the per-atom values in other input vectors.</p>
+<p>The size and dimensionality of the bins (1d = layers or slabs, 2d =
+pencils, 3d = boxes) are determined by the <em>dim</em>, <em>origin</em>, and
+<em>delta</em> settings and how many times they are specified (1, 2, or 3).
+See details below.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">This fix works by creating an array of size Nbins by
 Nvalues on each processor.  Nbins is the total number of bins; Nvalues
 is the number of input values specified.  Each processor loops over
 its atoms, tallying its values to the appropriate bin.  Then the
 entire array is summed across all processors.  This means that using a
 large number of bins (easy to do for 2d or 3d bins) will incur an
 overhead in memory and computational cost (summing across processors),
-so be careful to use reasonable numbers of bins.
-</P>
-<HR>
-
-<P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what
+so be careful to use reasonable numbers of bins.</p>
+</div>
+<hr class="docutils" />
+<p>The <em>Nevery</em>, <em>Nrepeat</em>, and <em>Nfreq</em> arguments specify on what
 timesteps the input values will be used to bin them and contribute to
 the average.  The final averaged quantities are generated on timesteps
-that are a multiples of <I>Nfreq</I>.  The average is over <I>Nrepeat</I>
+that are a multiples of <em>Nfreq</em>.  The average is over <em>Nrepeat</em>
 quantities, computed in the preceding portion of the simulation every
-<I>Nevery</I> timesteps.  <I>Nfreq</I> must be a multiple of <I>Nevery</I> and
-<I>Nevery</I> must be non-zero even if <I>Nrepeat</I> is 1.  Also, the timesteps
-contributing to the average value cannot overlap, i.e. Nfreq >
-(Nrepeat-1)*Nevery is required.
-</P>
-<P>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
+<em>Nevery</em> timesteps.  <em>Nfreq</em> must be a multiple of <em>Nevery</em> and
+<em>Nevery</em> must be non-zero even if <em>Nrepeat</em> is 1.  Also, the timesteps
+contributing to the average value cannot overlap, i.e. Nfreq &gt;
+(Nrepeat-1)*Nevery is required.</p>
+<p>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
 timesteps 90,92,94,96,98,100 will be used to compute the final average
 on timestep 100.  Similarly for timesteps 190,192,194,196,198,200 on
 timestep 200, etc.  If Nrepeat=1 and Nfreq = 100, then no time
 averaging is done; values are simply generated on timesteps
-100,200,etc.
-</P>
-<HR>
-
-<P>Each per-atom property is also averaged over atoms in each bin.  The
-way the averaging is one across the <I>Nrepeat</I> timesteps to produce
-output on the <I>Nfreq</I> timesteps, and across multiple <I>Nfreq</I> outputs,
-is determined by the <I>norm</I> and <I>av</I> keyword settings, as discussed
-below.
-</P>
-<P>Bins can be 1d layers or slabs, 2d pencils, or 3d boxes.  This depends
-on how many times (1, 2, or 3) the <I>dim</I>, <I>origin</I>, and <I>delta</I>
+100,200,etc.</p>
+<hr class="docutils" />
+<p>Each per-atom property is also averaged over atoms in each bin.  The
+way the averaging is one across the <em>Nrepeat</em> timesteps to produce
+output on the <em>Nfreq</em> timesteps, and across multiple <em>Nfreq</em> outputs,
+is determined by the <em>norm</em> and <em>av</em> keyword settings, as discussed
+below.</p>
+<p>Bins can be 1d layers or slabs, 2d pencils, or 3d boxes.  This depends
+on how many times (1, 2, or 3) the <em>dim</em>, <em>origin</em>, and <em>delta</em>
 settings are specified in the fix ave/spatial command.  For 2d or 3d
 bins, there is no restriction on specifying dim = x before dim = y, or
-dim = y before dim = z.  Bins in a particular <I>dim</I> have a bin size in
-that dimension given by <I>delta</I>.  Every Nfreq steps, when averaging is
+dim = y before dim = z.  Bins in a particular <em>dim</em> have a bin size in
+that dimension given by <em>delta</em>.  Every Nfreq steps, when averaging is
 being performed and the per-atom property is calculated for the first
 time, the number of bins and the bin sizes and boundaries are
 computed.  Thus if the simulation box changes size during a
 simulation, the number of bins and their boundaries may also change.
-In each dimension, bins are defined relative to a specified <I>origin</I>,
+In each dimension, bins are defined relative to a specified <em>origin</em>,
 which may be the lower/upper edge of the simulation box in that
 dimension, or its center point, or a specified coordinate value.
 Starting at the origin, sufficient bins are created in both directions
 to completely span the bin extent in that dimension.  By default the
-bin extent is the entire simulation box.
-</P>
-<P>The <I>bound</I> keyword can be used one or more times to limit the extent
+bin extent is the entire simulation box.</p>
+<p>The <em>bound</em> keyword can be used one or more times to limit the extent
 of bin coverage in specified dimensions, i.e. to only bin a portion of
-the box.  If the <I>lo</I> setting is <I>lower</I> or the <I>hi</I> setting is
-<I>upper</I>, the bin extent in that direction extends to the box boundary.
-If a numeric value is used for <I>lo</I> and/or <I>hi</I>, then the bin extent
-in the <I>lo</I> or <I>hi</I> direction extends only to that value, which is
+the box.  If the <em>lo</em> setting is <em>lower</em> or the <em>hi</em> setting is
+<em>upper</em>, the bin extent in that direction extends to the box boundary.
+If a numeric value is used for <em>lo</em> and/or <em>hi</em>, then the bin extent
+in the <em>lo</em> or <em>hi</em> direction extends only to that value, which is
 assumed to be inside (or at least near) the simulation box boundaries,
-though LAMMPS does not check for this.
-</P>
-<P>On each sampling timestep, each atom is mapped to the bin it currently
+though LAMMPS does not check for this.</p>
+<p>On each sampling timestep, each atom is mapped to the bin it currently
 belongs to, based on its current position.  Note that the group-ID and
 region keyword can exclude specific atoms from this operation, as
 discussed above.  Note that between reneighboring timesteps, atoms can
 move outside the current simulation box.  If the box is periodic (in
 that dimension) the atom is remapping into the periodic box for
 purposes of binning.  If the box in not periodic, the atom may have
-moved outside the bounds of any bin.
-</P>
-<P>The <I>discard</I> keyword determines what is done with any atom which is
-outside the bounds of any bin.  If <I>discard</I> is set to <I>yes</I>, the atom
-will be ignored and not contribute to any bin averages.  If <I>discard</I>
-is set to <I>no</I>, the atom will be counted as if it were in the first or
-last bin in that dimension.  If (discard</I> is set to <I>mixed</I>, which is
+moved outside the bounds of any bin.</p>
+<p>The <em>discard</em> keyword determines what is done with any atom which is
+outside the bounds of any bin.  If <em>discard</em> is set to <em>yes</em>, the atom
+will be ignored and not contribute to any bin averages.  If <em>discard</em>
+is set to <em>no</em>, the atom will be counted as if it were in the first or
+last bin in that dimension.  If (discard* is set to <em>mixed</em>, which is
 the default, it will only be counted in the first or last bin if bins
 extend to the box boundary in that dimension.  This is the case if the
-<I>bound</I> keyword settings are <I>lower</I> and <I>upper</I>, which is the
-default.  If the <I>bound</I> keyword settings are numeric values, then the
+<em>bound</em> keyword settings are <em>lower</em> and <em>upper</em>, which is the
+default.  If the <em>bound</em> keyword settings are numeric values, then the
 atom will be ignored if it is outside the bounds of any bin.  Note
 that in this case, it is possible that the first or last bin extends
-beyond the numeric <I>bounds</I> settings, depending on the specified
-<I>origin</I>.  If this is the case, the atom is only ignored if it is
+beyond the numeric <em>bounds</em> settings, depending on the specified
+<em>origin</em>.  If this is the case, the atom is only ignored if it is
 outside the first or last bin, not if it is simply outside the numeric
-<I>bounds</I> setting.
-</P>
-<P>For orthogonal simulation boxes, the bins are also layers, pencils, or
+<em>bounds</em> setting.</p>
+<p>For orthogonal simulation boxes, the bins are also layers, pencils, or
 boxes aligned with the xyz coordinate axes.  For triclinic
 (non-orthogonal) simulation boxes, the bins are so that they are
-parallel to the tilted faces of the simulation box.  See <A HREF = "Section_howto.html#howto_12">this
-section</A> of the manual for a discussion of
+parallel to the tilted faces of the simulation box.  See <a class="reference internal" href="Section_howto.html#howto-12"><span>this section</span></a> of the manual for a discussion of
 the geometry of triclinic boxes in LAMMPS.  As described there, a
 tilted simulation box has edge vectors a,b,c.  In that nomenclature,
-bins in the x dimension have faces with normals in the "b" cross "c"
-direction.  Bins in y have faces normal to the "a" cross "c"
-direction.  And bins in z have faces normal to the "a" cross "b"
+bins in the x dimension have faces with normals in the &#8220;b&#8221; cross &#8220;c&#8221;
+direction.  Bins in y have faces normal to the &#8220;a&#8221; cross &#8220;c&#8221;
+direction.  And bins in z have faces normal to the &#8220;a&#8221; cross &#8220;b&#8221;
 direction.  Note that in order to define the size and position of
-these bins in an unambiguous fashion, the <I>units</I> option must be set
-to <I>reduced</I> when using a triclinic simulation box, as noted below.
-</P>
-<HR>
-
-<P>The atom attribute values (vx,vy,vz,fx,fy,fz) are self-explanatory.
+these bins in an unambiguous fashion, the <em>units</em> option must be set
+to <em>reduced</em> when using a triclinic simulation box, as noted below.</p>
+<hr class="docutils" />
+<p>The atom attribute values (vx,vy,vz,fx,fy,fz) are self-explanatory.
 Note that other atom attributes (including atom postitions x,y,z) can
-be used as inputs to this fix by using the <A HREF = "compute_property_atom.html">compute
-property/atom</A> command and then specifying
-an input value from that compute.
-</P>
-<P>The <I>density/number</I> value means the number density is computed in
-each bin, i.e. a weighting of 1 for each atom.  The <I>density/mass</I>
+be used as inputs to this fix by using the <a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a> command and then specifying
+an input value from that compute.</p>
+<p>The <em>density/number</em> value means the number density is computed in
+each bin, i.e. a weighting of 1 for each atom.  The <em>density/mass</em>
 value means the mass density is computed in each bind, i.e. each atom
 is weighted by its mass.  The resulting density is normalized by the
 volume of the bin so that units of number/volume or density are
-output.  See the <A HREF = "units.html">units</A> command doc page for the
-definition of density for each choice of units, e.g. gram/cm^3.
-</P>
-<P>If a value begins with "c_", a compute ID must follow which has been
+output.  See the <a class="reference internal" href="units.html"><em>units</em></a> command doc page for the
+definition of density for each choice of units, e.g. gram/cm^3.</p>
+<p>If a value begins with &#8220;<a href="#id1"><span class="problematic" id="id2">c_</span></a>&#8221;, a compute ID must follow which has been
 previously defined in the input script.  If no bracketed integer is
 appended, the per-atom vector calculated by the compute is used.  If a
 bracketed integer is appended, the Ith column of the per-atom array
 calculated by the compute is used.  Users can also write code for
-their own compute styles and <A HREF = "Section_modify.html">add them to LAMMPS</A>.
-</P>
-<P>If a value begins with "f_", a fix ID must follow which has been
+their own compute styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
+<p>If a value begins with &#8220;<a href="#id3"><span class="problematic" id="id4">f_</span></a>&#8221;, a fix ID must follow which has been
 previously defined in the input script.  If no bracketed integer is
 appended, the per-atom vector calculated by the fix is used.  If a
 bracketed integer is appended, the Ith column of the per-atom array
 calculated by the fix is used.  Note that some fixes only produce
 their values on certain timesteps, which must be compatible with
-<I>Nevery</I>, else an error results.  Users can also write code for their
-own fix styles and <A HREF = "Section_modify.html">add them to LAMMPS</A>.
-</P>
-<P>If a value begins with "v_", a variable name must follow which has
+<em>Nevery</em>, else an error results.  Users can also write code for their
+own fix styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
+<p>If a value begins with &#8220;<a href="#id5"><span class="problematic" id="id6">v_</span></a>&#8221;, a variable name must follow which has
 been previously defined in the input script.  Variables of style
-<I>atom</I> can reference thermodynamic keywords and various per-atom
+<em>atom</em> can reference thermodynamic keywords and various per-atom
 attributes, or invoke other computes, fixes, or variables when they
 are evaluated, so this is a very general means of generating per-atom
-quantities to spatially average.
-</P>
-<HR>
-
-<P>Additional optional keywords also affect the operation of this fix.
-The <I>region</I>, <I>bound</I>, and <I>discard</I> keywords were discussed above.
-</P>
-<P>The <I>norm</I> keyword affects how averaging is done for the output
-produced every <I>Nfreq</I> timesteps.  For an <I>all</I> setting, a bin
-quantity is summed over all atoms in all <I>Nrepeat</I> samples, as is the
+quantities to spatially average.</p>
+<hr class="docutils" />
+<p>Additional optional keywords also affect the operation of this fix.
+The <em>region</em>, <em>bound</em>, and <em>discard</em> keywords were discussed above.</p>
+<p>The <em>norm</em> keyword affects how averaging is done for the output
+produced every <em>Nfreq</em> timesteps.  For an <em>all</em> setting, a bin
+quantity is summed over all atoms in all <em>Nrepeat</em> samples, as is the
 count of atoms in the bin.  The printed value for the bin is
 Total-quantity / Total-count.  In other words it is an average over
-the entire <I>Nfreq</I> timescale.
-</P>
-<P>For a <I>sample</I> setting, the bin quantity is summed over atoms for only
-a single sample, as is the count, and a "average sample value" is
+the entire <em>Nfreq</em> timescale.</p>
+<p>For a <em>sample</em> setting, the bin quantity is summed over atoms for only
+a single sample, as is the count, and a &#8220;average sample value&#8221; is
 computed, i.e. Sample-quantity / Sample-count.  The printed value for
-the bin is the average of the <I>Nrepeat</I> "average sample values", In
-other words it is an average of an average.
-</P>
-<P>The <I>ave</I> keyword determines how the bin values produced every <I>Nfreq</I>
+the bin is the average of the <em>Nrepeat</em> &#8220;average sample values&#8221;, In
+other words it is an average of an average.</p>
+<p>The <em>ave</em> keyword determines how the bin values produced every <em>Nfreq</em>
 steps are averaged with bin values produced on previous steps that
-were multiples of <I>Nfreq</I>, before they are accessed by another output
-command or written to a file.
-</P>
-<P>If the <I>ave</I> setting is <I>one</I>, then the bin values produced on
-timesteps that are multiples of <I>Nfreq</I> are independent of each other;
-they are output as-is without further averaging.
-</P>
-<P>If the <I>ave</I> setting is <I>running</I>, then the bin values produced on
-timesteps that are multiples of <I>Nfreq</I> are summed and averaged in a
+were multiples of <em>Nfreq</em>, before they are accessed by another output
+command or written to a file.</p>
+<p>If the <em>ave</em> setting is <em>one</em>, then the bin values produced on
+timesteps that are multiples of <em>Nfreq</em> are independent of each other;
+they are output as-is without further averaging.</p>
+<p>If the <em>ave</em> setting is <em>running</em>, then the bin values produced on
+timesteps that are multiples of <em>Nfreq</em> are summed and averaged in a
 cumulative sense before being output.  Each output bin value is thus
 the average of the bin value produced on that timestep with all
 preceding values for the same bin.  This running average begins when
 the fix is defined; it can only be restarted by deleting the fix via
-the <A HREF = "unfix.html">unfix</A> command, or re-defining the fix by
-re-specifying it.
-</P>
-<P>If the <I>ave</I> setting is <I>window</I>, then the bin values produced on
-timesteps that are multiples of <I>Nfreq</I> are summed and averaged within
-a moving "window" of time, so that the last M values for the same bin
+the <a class="reference internal" href="unfix.html"><em>unfix</em></a> command, or re-defining the fix by
+re-specifying it.</p>
+<p>If the <em>ave</em> setting is <em>window</em>, then the bin values produced on
+timesteps that are multiples of <em>Nfreq</em> are summed and averaged within
+a moving &#8220;window&#8221; of time, so that the last M values for the same bin
 are used to produce the output.  E.g. if M = 3 and Nfreq = 1000, then
 the output on step 10000 will be the average of the individual bin
 values on steps 8000,9000,10000.  Outputs on early steps will average
-over less than M values if they are not available.
-</P>
-<P>The <I>units</I> keyword determines the meaning of the distance units used
-for the bin size <I>delta</I> and for <I>origin</I> and <I>bounds</I> values if they
+over less than M values if they are not available.</p>
+<p>The <em>units</em> keyword determines the meaning of the distance units used
+for the bin size <em>delta</em> and for <em>origin</em> and <em>bounds</em> values if they
 are coordinate value.  For orthogonal simulation boxes, any of the 3
 options may be used.  For non-orthogonal (triclinic) simulation boxes,
-only the <I>reduced</I> option may be used.
-</P>
-<P>A <I>box</I> value selects standard distance units as defined by the
-<A HREF = "units.html">units</A> command, e.g. Angstroms for units = real or metal.
-A <I>lattice</I> value means the distance units are in lattice spacings.
-The <A HREF = "lattice.html">lattice</A> command must have been previously used to
-define the lattice spacing.  A <I>reduced</I> value means normalized
+only the <em>reduced</em> option may be used.</p>
+<p>A <em>box</em> value selects standard distance units as defined by the
+<a class="reference internal" href="units.html"><em>units</em></a> command, e.g. Angstroms for units = real or metal.
+A <em>lattice</em> value means the distance units are in lattice spacings.
+The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have been previously used to
+define the lattice spacing.  A <em>reduced</em> value means normalized
 unitless values between 0 and 1, which represent the lower and upper
-faces of the simulation box respectively.  Thus an <I>origin</I> value of
-0.5 means the center of the box in any dimension.  A <I>delta</I> value of
-0.1 means 10 bins span the box in that dimension.
-</P>
-<P>Consider a non-orthogonal box, with bins that are 1d layers or slabs
-in the x dimension.  No matter how the box is tilted, an <I>origin</I> of
-0.0 means start layers at the lower "b" cross "c" plane of the
-simulation box and an <I>origin</I> of 1.0 means to start layers at the
-upper "b" cross "c" face of the box.  A <I>delta</I> value of 0.1 means
+faces of the simulation box respectively.  Thus an <em>origin</em> value of
+0.5 means the center of the box in any dimension.  A <em>delta</em> value of
+0.1 means 10 bins span the box in that dimension.</p>
+<p>Consider a non-orthogonal box, with bins that are 1d layers or slabs
+in the x dimension.  No matter how the box is tilted, an <em>origin</em> of
+0.0 means start layers at the lower &#8220;b&#8221; cross &#8220;c&#8221; plane of the
+simulation box and an <em>origin</em> of 1.0 means to start layers at the
+upper &#8220;b&#8221; cross &#8220;c&#8221; face of the box.  A <em>delta</em> value of 0.1 means
 there will be 10 layers from 0.0 to 1.0, regardless of the current
-size or shape of the simulation box.
-</P>
-<P>The <I>file</I> keyword allows a filename to be specified.  Every <I>Nfreq</I>
+size or shape of the simulation box.</p>
+<p>The <em>file</em> keyword allows a filename to be specified.  Every <em>Nfreq</em>
 timesteps, a section of bin info will be written to a text file in the
 following format.  A line with the timestep and number of bin is
 written.  Then one line per bin is written, containing the bin ID
@@ -355,45 +432,39 @@ written.  Then one line per bin is written, containing the bin ID
 in the bin, and one or more calculated values.  The number of values
 in each line corresponds to the number of values specified in the fix
 ave/spatial command.  The number of atoms and the value(s) are average
-quantities.  If the value of the <I>units</I> keyword is <I>box</I> or
-<I>lattice</I>, the "coord" is printed in box units.  If the value of the
-<I>units</I> keyword is <I>reduced</I>, the "coord" is printed in reduced units
-(0-1).
-</P>
-<P>The <I>overwrite</I> keyword will continuously overwrite the output file
+quantities.  If the value of the <em>units</em> keyword is <em>box</em> or
+<em>lattice</em>, the &#8220;coord&#8221; is printed in box units.  If the value of the
+<em>units</em> keyword is <em>reduced</em>, the &#8220;coord&#8221; is printed in reduced units
+(0-1).</p>
+<p>The <em>overwrite</em> keyword will continuously overwrite the output file
 with the latest output, so that it only contains one timestep worth of
-output.  This option can only be used with the <I>ave running</I> setting.
-</P>
-<P>The <I>title1</I> and <I>title2</I> and <I>title3</I> keywords allow specification of
+output.  This option can only be used with the <em>ave running</em> setting.</p>
+<p>The <em>title1</em> and <em>title2</em> and <em>title3</em> keywords allow specification of
 the strings that will be printed as the first 3 lines of the output
-file, assuming the <I>file</I> keyword was used.  LAMMPS uses default
-values for each of these, so they do not need to be specified.
-</P>
-<P>By default, these header lines are as follows:
-</P>
-<PRE># Spatial-averaged data for fix ID and group name
-# Timestep Number-of-bins
-# Bin Coord1 Coord2 Coord3 Count value1 value2 ... 
-</PRE>
-<P>In the first line, ID and name are replaced with the fix-ID and group
+file, assuming the <em>file</em> keyword was used.  LAMMPS uses default
+values for each of these, so they do not need to be specified.</p>
+<p>By default, these header lines are as follows:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="c"># Spatial-averaged data for fix ID and group name</span>
+<span class="c"># Timestep Number-of-bins</span>
+<span class="c"># Bin Coord1 Coord2 Coord3 Count value1 value2 ...</span>
+</pre></div>
+</div>
+<p>In the first line, ID and name are replaced with the fix-ID and group
 name.  The second line describes the two values that are printed at
 the first of each section of output.  In the third line the values are
 replaced with the appropriate fields from the fix ave/spatial command.
 The Coord2 and Coord3 entries in the third line only appear for 2d and
 3d bins respectively.  For 1d bins, the word Coord1 is replaced by
-just Coord.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
-are relevant to this fix.
-</P>
-<P>This fix computes a global array of values which can be accessed by
-various <A HREF = "Section_howto.html#howto_15">output commands</A>.  The values can
-only be accessed on timesteps that are multiples of <I>Nfreq</I> since that
+just Coord.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+are relevant to this fix.</p>
+<p>This fix computes a global array of values which can be accessed by
+various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The values can
+only be accessed on timesteps that are multiples of <em>Nfreq</em> since that
 is when averaging is performed.  The global array has # of rows =
 Nbins and # of columns = Ndim+1+Nvalues, where Ndim = 1,2,3 for
 1d,2d,3d bins.  The first 1 or 2 or 3 columns have the bin coordinates
@@ -404,32 +475,93 @@ the current number of bins, than a 0.0 is returned by the fix instead
 of an error, since the number of bins can vary as a simulation runs,
 depending on the simulation box size.  2d or 3d bins are ordered so
 that the last dimension(s) vary fastest.  The array values calculated
-by this fix are "intensive", since they are already normalized by the
-count of atoms in each bin.
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>When the <I>ave</I> keyword is set to <I>running</I> or <I>window</I> then the number
+by this fix are &#8220;intensive&#8221;, since they are already normalized by the
+count of atoms in each bin.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>When the <em>ave</em> keyword is set to <em>running</em> or <em>window</em> then the number
 of bins must remain the same during the simulation, so that the
 appropriate averaging can be done.  This will be the case if the
-simulation box size doesn't change or if the <I>units</I> keyword is set to
-<I>reduced</I>.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute.html">compute</A>, <A HREF = "fix_ave_atom.html">fix ave/atom</A>, <A HREF = "fix_ave_histo.html">fix
-ave/histo</A>, <A HREF = "fix_ave_time.html">fix ave/time</A>,
-<A HREF = "variable.html">variable</A>, <A HREF = "fix_ave_correlate.html">fix ave/correlate</A>,
-<A HREF = "fix_ave_spatial_sphere.html">fix ave/spatial/sphere</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are bound = lower and upper in all dimensions,
+simulation box size doesn&#8217;t change or if the <em>units</em> keyword is set to
+<em>reduced</em>.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>, <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a>, <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>,
+<a class="reference internal" href="variable.html"><em>variable</em></a>, <a class="reference internal" href="fix_ave_correlate.html"><em>fix ave/correlate</em></a>,
+<a class="reference internal" href="fix_ave_spatial_sphere.html"><em>fix ave/spatial/sphere</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are bound = lower and upper in all dimensions,
 discard = mixed, norm = all, ave = one, units = lattice, no file
-output, and title 1,2,3 = strings as described above.
-</P>
-</HTML>
+output, and title 1,2,3 = strings as described above.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
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\ No newline at end of file
diff --git a/doc/fix_ave_spatial_sphere.html b/doc/fix_ave_spatial_sphere.html
index d7d55d7257..bd31e9769f 100644
--- a/doc/fix_ave_spatial_sphere.html
+++ b/doc/fix_ave_spatial_sphere.html
@@ -1,259 +1,341 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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-
-
-<HR>
-
-<H3>fix ave/spatial/sphere command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID ave/spatial/sphere Nevery Nrepeat Nfreq origin_x origin_y origin_z r_min r_max nbins value1 value2 ... keyword args ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>ave/spatial = style name of this fix command 
-
-<LI>Nevery = use input values every this many timesteps 
-
-<LI>Nrepeat = # of times to use input values for calculating averages 
-
-<LI>Nfreq = calculate averages every this many timesteps 
-
-<LI>origin_x, origin_y, origin_z = center of the sphere. can be the result of variables or computes (see below) 
-
-<LI>r_min = radial distance at which binning begins 
-
-<LI>r_max = radial distance at which binning ends 
-
-<LI>nbins = number of spherical shells to create between r_min and r_max 
-
-<LI>one or more input values can be listed 
-
-<LI>value = vx, vy, vz, fx, fy, fz, density/mass, density/number, c_ID, c_ID[I], f_ID, f_ID[I], v_name 
-
-<PRE>  vx,vy,vz,fx,fy,fz = atom attribute (velocity, force component)
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+      
+    <li>fix ave/spatial/sphere command</li>
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+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-ave-spatial-sphere-command">
+<span id="index-0"></span><h1>fix ave/spatial/sphere command<a class="headerlink" href="#fix-ave-spatial-sphere-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID ave/spatial/sphere Nevery Nrepeat Nfreq origin_x origin_y origin_z r_min r_max nbins value1 value2 ... keyword args ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>ave/spatial = style name of this fix command</li>
+<li>Nevery = use input values every this many timesteps</li>
+<li>Nrepeat = # of times to use input values for calculating averages</li>
+<li>Nfreq = calculate averages every this many timesteps</li>
+<li>origin_x, origin_y, origin_z = center of the sphere. can be the result of variables or computes (see below)</li>
+<li>r_min = radial distance at which binning begins</li>
+<li>r_max = radial distance at which binning ends</li>
+<li>nbins = number of spherical shells to create between r_min and r_max</li>
+<li>one or more input values can be listed</li>
+<li>value = vx, vy, vz, fx, fy, fz, density/mass, density/number, c_ID, c_ID[I], f_ID, f_ID[I], v_name</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>vx,vy,vz,fx,fy,fz = atom attribute (velocity, force component)
   density/number, density/mass = number or mass density
   c_ID = per-atom vector calculated by a compute with ID
   c_ID[I] = Ith column of per-atom array calculated by a compute with ID
   f_ID = per-atom vector calculated by a fix with ID
   f_ID[I] = Ith column of per-atom array calculated by a fix with ID
-  v_name = per-atom vector calculated by an atom-style variable with name 
-</PRE>
-<LI>zero or more keyword/arg pairs may be appended 
-
-<LI>keyword = <I>region</I> or <I>norm</I> or <I>units</I> or <I>ave</I> or <I>file</I> or <I>overwrite</I> or <I>title1</I> or <I>title2</I> or <I>title3</I> 
-
-<PRE>  <I>region</I> arg = region-ID
+  v_name = per-atom vector calculated by an atom-style variable with name
+</pre></div>
+</div>
+<ul class="simple">
+<li>zero or more keyword/arg pairs may be appended</li>
+<li>keyword = <em>region</em> or <em>norm</em> or <em>units</em> or <em>ave</em> or <em>file</em> or <em>overwrite</em> or <em>title1</em> or <em>title2</em> or <em>title3</em></li>
+</ul>
+<pre class="literal-block">
+<em>region</em> arg = region-ID
     region-ID = ID of region atoms must be in to contribute to spatial averaging
-  <I>norm</I> arg = <I>all</I> or <I>sample</I>
-  <I>units</I> arg = <I>box</I> or <I>lattice</I> or <I>reduced</I>
-  <I>ave</I> args = <I>one</I> or <I>running</I> or <I>window M</I>
+  <em>norm</em> arg = <em>all</em> or <em>sample</em>
+  <em>units</em> arg = <em>box</em> or <em>lattice</em> or <em>reduced</em>
+  <em>ave</em> args = <em>one</em> or <em>running</em> or <em>window M</em>
     one = output new average value every Nfreq steps
     running = output cumulative average of all previous Nfreq steps
     window M = output average of M most recent Nfreq steps
-  <I>file</I> arg = filename
+  <em>file</em> arg = filename
     filename = file to write results to
-  <I>overwrite</I> arg = none = overwrite output file with only latest output
-  <I>title1</I> arg = string
+  <em>overwrite</em> arg = none = overwrite output file with only latest output
+  <em>title1</em> arg = string
     string = text to print as 1st line of output file
-  <I>title2</I> arg = string
+  <em>title2</em> arg = string
     string = text to print as 2nd line of output file
-  <I>title3</I> arg = string
-    string = text to print as 3rd line of output file 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all ave/spatial/sphere 10000 1 10000 0.5 0.5 0.5 0.1 0.5 5 density/number vx vy vz units reduced title1 "My output values"
-fix 1 flow ave/spatial/sphere 100 10 1000 20.0 20.0 20.0 0.0 20.0 20 vx vz norm sample file vel.profile 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Use one or more per-atom vectors as inputs every few timesteps, bin
+  <em>title3</em> arg = string
+    string = text to print as 3rd line of output file
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all ave/spatial/sphere 10000 1 10000 0.5 0.5 0.5 0.1 0.5 5 density/number vx vy vz units reduced title1 &quot;My output values&quot;
+fix 1 flow ave/spatial/sphere 100 10 1000 20.0 20.0 20.0 0.0 20.0 20 vx vz norm sample file vel.profile
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Use one or more per-atom vectors as inputs every few timesteps, bin
 their values spatially into spherical shells based on current atom
 coordinates, and average the bin values over longer timescales.  The
-resulting bin averages can be used by other <A HREF = "Section_howto.html#howto_15">output
-commands</A> such as <A HREF = "thermo_style.html">thermo_style
-custom</A>, and can also be written to a file.
-</P>
-<P>The group specified with the command means only atoms within the group
-contribute to bin averages.  If the <I>region</I> keyword is used, the atom
+resulting bin averages can be used by other <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a> such as <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a>, and can also be written to a file.</p>
+<p>The group specified with the command means only atoms within the group
+contribute to bin averages.  If the <em>region</em> keyword is used, the atom
 must be in both the group and the specified geometric
-<A HREF = "region.html">region</A> in order to contribute to bin averages.
-</P>
-<P>Each listed value can be an atom attribute (position, velocity, force
+<a class="reference internal" href="region.html"><em>region</em></a> in order to contribute to bin averages.</p>
+<p>Each listed value can be an atom attribute (position, velocity, force
 component), a mass or number density, or the result of a
-<A HREF = "compute.html">compute</A> or <A HREF = "fix.html">fix</A> or the evaluation of an
-atom-style <A HREF = "variable.html">variable</A>.  In the latter cases, the
+<a class="reference internal" href="compute.html"><em>compute</em></a> or <a class="reference internal" href="fix.html"><em>fix</em></a> or the evaluation of an
+atom-style <a class="reference internal" href="variable.html"><em>variable</em></a>.  In the latter cases, the
 compute, fix, or variable must produce a per-atom quantity, not a
 global quantity.  If you wish to time-average global quantities from a
-compute, fix, or variable, then see the <A HREF = "fix_ave_time.html">fix
-ave/time</A> command.
-</P>
-<P><A HREF = "compute.html">Computes</A> that produce per-atom quantities are those
-which have the word <I>atom</I> in their style name.  See the doc pages for
-individual <A HREF = "fix.html">fixes</A> to determine which ones produce per-atom
-quantities.  <A HREF = "variable.html">Variables</A> of style <I>atom</I> are the only
+compute, fix, or variable, then see the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command.</p>
+<p><a class="reference internal" href="compute.html"><em>Computes</em></a> that produce per-atom quantities are those
+which have the word <em>atom</em> in their style name.  See the doc pages for
+individual <a class="reference internal" href="fix.html"><em>fixes</em></a> to determine which ones produce per-atom
+quantities.  <a class="reference internal" href="variable.html"><em>Variables</em></a> of style <em>atom</em> are the only
 ones that can be used with this fix since all other styles of variable
-produce global quantities.
-</P>
-<P>The per-atom values of each input vector are binned and averaged
-independently of the per-atom values in other input vectors.
-</P>
-<P><I>Nbins</I> specifies the number of spherical shells which will be created
-between r_min and r_max centered at (origin_x, origin_y, origin_z).
-</P>
-<P>IMPORTANT NOTE: This fix works by creating an array of size Nbins by
+produce global quantities.</p>
+<p>The per-atom values of each input vector are binned and averaged
+independently of the per-atom values in other input vectors.</p>
+<p><em>Nbins</em> specifies the number of spherical shells which will be created
+between r_min and r_max centered at (origin_x, origin_y, origin_z).</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">This fix works by creating an array of size Nbins by
 Nvalues on each processor.  Nbins is the total number of bins; Nvalues
 is the number of input values specified.  Each processor loops over
 its atoms, tallying its values to the appropriate bin.  Then the
 entire array is summed across all processors.  This means that using a
-large number of bins will incur an overhead in memory and computational 
-cost (summing across processors), so be careful to use reasonable numbers 
-of bins.
-</P>
-<HR>
-
-<P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what
+large number of bins will incur an overhead in memory and computational
+cost (summing across processors), so be careful to use reasonable numbers
+of bins.</p>
+</div>
+<hr class="docutils" />
+<p>The <em>Nevery</em>, <em>Nrepeat</em>, and <em>Nfreq</em> arguments specify on what
 timesteps the input values will be used to bin them and contribute to
 the average.  The final averaged quantities are generated on timesteps
-that are a multiples of <I>Nfreq</I>.  The average is over <I>Nrepeat</I>
+that are a multiples of <em>Nfreq</em>.  The average is over <em>Nrepeat</em>
 quantities, computed in the preceding portion of the simulation every
-<I>Nevery</I> timesteps.  <I>Nfreq</I> must be a multiple of <I>Nevery</I> and
-<I>Nevery</I> must be non-zero even if <I>Nrepeat</I> is 1.  Also, the timesteps
-contributing to the average value cannot overlap, i.e. Nfreq >
-(Nrepeat-1)*Nevery is required.
-</P>
-<P>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
+<em>Nevery</em> timesteps.  <em>Nfreq</em> must be a multiple of <em>Nevery</em> and
+<em>Nevery</em> must be non-zero even if <em>Nrepeat</em> is 1.  Also, the timesteps
+contributing to the average value cannot overlap, i.e. Nfreq &gt;
+(Nrepeat-1)*Nevery is required.</p>
+<p>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
 timesteps 90,92,94,96,98,100 will be used to compute the final average
 on timestep 100.  Similarly for timesteps 190,192,194,196,198,200 on
 timestep 200, etc.  If Nrepeat=1 and Nfreq = 100, then no time
 averaging is done; values are simply generated on timesteps
-100,200,etc.
-</P>
-<HR>
-
-<P>The <I>origin_x</I>, <I>origin_y</I>, and <I>origin_z</I> parameters may be specified
+100,200,etc.</p>
+<hr class="docutils" />
+<p>The <em>origin_x</em>, <em>origin_y</em>, and <em>origin_z</em> parameters may be specified
 by either a compute or a variable. This allows, for example, the
 center of the spherical bins to be attached to the center of mass of a
 group of atoms. If a variable origin is used and periodic boundary
 conditions are in effect, then the origin will be wrapped across
 periodic boundaries whenever it changes so that it is always inside
-the simulation box.
-</P>
-<HR>
-
-<P>The atom attribute values (vx,vy,vz,fx,fy,fz) are self-explanatory.
+the simulation box.</p>
+<hr class="docutils" />
+<p>The atom attribute values (vx,vy,vz,fx,fy,fz) are self-explanatory.
 Note that other atom attributes (including atom postitions x,y,z) can
-be used as inputs to this fix by using the <A HREF = "compute_property_atom.html">compute
-property/atom</A> command and then specifying
-an input value from that compute.
-</P>
-<P>The <I>density/number</I> value means the number density is computed in
-each bin, i.e. a weighting of 1 for each atom.  The <I>density/mass</I>
+be used as inputs to this fix by using the <a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a> command and then specifying
+an input value from that compute.</p>
+<p>The <em>density/number</em> value means the number density is computed in
+each bin, i.e. a weighting of 1 for each atom.  The <em>density/mass</em>
 value means the mass density is computed in each bin, i.e. each atom
 is weighted by its mass.  The resulting density is normalized by the
 volume of the bin so that units of number/volume or density are
-output.  See the <A HREF = "units.html">units</A> command doc page for the
+output.  See the <a class="reference internal" href="units.html"><em>units</em></a> command doc page for the
 definition of density for each choice of units, e.g. gram/cm^3.
-The bin volume will always be calculated in box units, independent 
-of the use of the <I>units</I> keyword in this command.
-</P>
-<P>If a value begins with "c_", a compute ID must follow which has been
+The bin volume will always be calculated in box units, independent
+of the use of the <em>units</em> keyword in this command.</p>
+<p>If a value begins with &#8220;<a href="#id1"><span class="problematic" id="id2">c_</span></a>&#8221;, a compute ID must follow which has been
 previously defined in the input script.  If no bracketed integer is
 appended, the per-atom vector calculated by the compute is used.  If a
 bracketed integer is appended, the Ith column of the per-atom array
 calculated by the compute is used.  Users can also write code for
-their own compute styles and <A HREF = "Section_modify.html">add them to LAMMPS</A>.
-</P>
-<P>If a value begins with "f_", a fix ID must follow which has been
+their own compute styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
+<p>If a value begins with &#8220;<a href="#id3"><span class="problematic" id="id4">f_</span></a>&#8221;, a fix ID must follow which has been
 previously defined in the input script.  If no bracketed integer is
 appended, the per-atom vector calculated by the fix is used.  If a
 bracketed integer is appended, the Ith column of the per-atom array
 calculated by the fix is used.  Note that some fixes only produce
 their values on certain timesteps, which must be compatible with
-<I>Nevery</I>, else an error results.  Users can also write code for their
-own fix styles and <A HREF = "Section_modify.html">add them to LAMMPS</A>.
-</P>
-<P>If a value begins with "v_", a variable name must follow which has
+<em>Nevery</em>, else an error results.  Users can also write code for their
+own fix styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
+<p>If a value begins with &#8220;<a href="#id5"><span class="problematic" id="id6">v_</span></a>&#8221;, a variable name must follow which has
 been previously defined in the input script.  Variables of style
-<I>atom</I> can reference thermodynamic keywords and various per-atom
+<em>atom</em> can reference thermodynamic keywords and various per-atom
 attributes, or invoke other computes, fixes, or variables when they
 are evaluated, so this is a very general means of generating per-atom
-quantities to spatially average.
-</P>
-<HR>
-
-<P>Additional optional keywords also affect the operation of this fix.
-The <I>region</I> keyword was discussed above.
-</P>
-<P>The <I>norm</I> keyword affects how averaging is done for the output
-produced every <I>Nfreq</I> timesteps.  For an <I>all</I> setting, a bin
-quantity is summed over all atoms in all <I>Nrepeat</I> samples, as is the
+quantities to spatially average.</p>
+<hr class="docutils" />
+<p>Additional optional keywords also affect the operation of this fix.
+The <em>region</em> keyword was discussed above.</p>
+<p>The <em>norm</em> keyword affects how averaging is done for the output
+produced every <em>Nfreq</em> timesteps.  For an <em>all</em> setting, a bin
+quantity is summed over all atoms in all <em>Nrepeat</em> samples, as is the
 count of atoms in the bin.  The printed value for the bin is
 Total-quantity / Total-count.  In other words it is an average over
-the entire <I>Nfreq</I> timescale.
-</P>
-<P>For a <I>sample</I> setting, the bin quantity is summed over atoms for only
-a single sample, as is the count, and a "average sample value" is
+the entire <em>Nfreq</em> timescale.</p>
+<p>For a <em>sample</em> setting, the bin quantity is summed over atoms for only
+a single sample, as is the count, and a &#8220;average sample value&#8221; is
 computed, i.e. Sample-quantity / Sample-count.  The printed value for
-the bin is the average of the <I>Nrepeat</I> "average sample values", In
-other words it is an average of an average.
-</P>
-<P>The <I>ave</I> keyword determines how the bin values produced every <I>Nfreq</I>
+the bin is the average of the <em>Nrepeat</em> &#8220;average sample values&#8221;, In
+other words it is an average of an average.</p>
+<p>The <em>ave</em> keyword determines how the bin values produced every <em>Nfreq</em>
 steps are averaged with bin values produced on previous steps that
-were multiples of <I>Nfreq</I>, before they are accessed by another output
-command or written to a file.
-</P>
-<P>If the <I>ave</I> setting is <I>one</I>, then the bin values produced on
-timesteps that are multiples of <I>Nfreq</I> are independent of each other;
-they are output as-is without further averaging.
-</P>
-<P>If the <I>ave</I> setting is <I>running</I>, then the bin values produced on
-timesteps that are multiples of <I>Nfreq</I> are summed and averaged in a
+were multiples of <em>Nfreq</em>, before they are accessed by another output
+command or written to a file.</p>
+<p>If the <em>ave</em> setting is <em>one</em>, then the bin values produced on
+timesteps that are multiples of <em>Nfreq</em> are independent of each other;
+they are output as-is without further averaging.</p>
+<p>If the <em>ave</em> setting is <em>running</em>, then the bin values produced on
+timesteps that are multiples of <em>Nfreq</em> are summed and averaged in a
 cumulative sense before being output.  Each output bin value is thus
 the average of the bin value produced on that timestep with all
 preceding values for the same bin.  This running average begins when
 the fix is defined; it can only be restarted by deleting the fix via
-the <A HREF = "unfix.html">unfix</A> command, or re-defining the fix by
-re-specifying it.
-</P>
-<P>If the <I>ave</I> setting is <I>window</I>, then the bin values produced on
-timesteps that are multiples of <I>Nfreq</I> are summed and averaged within
-a moving "window" of time, so that the last M values for the same bin
+the <a class="reference internal" href="unfix.html"><em>unfix</em></a> command, or re-defining the fix by
+re-specifying it.</p>
+<p>If the <em>ave</em> setting is <em>window</em>, then the bin values produced on
+timesteps that are multiples of <em>Nfreq</em> are summed and averaged within
+a moving &#8220;window&#8221; of time, so that the last M values for the same bin
 are used to produce the output.  E.g. if M = 3 and Nfreq = 1000, then
 the output on step 10000 will be the average of the individual bin
 values on steps 8000,9000,10000.  Outputs on early steps will average
-over less than M values if they are not available.
-</P>
-<P>The <I>units</I> keyword determines the meaning of the distance units used
+over less than M values if they are not available.</p>
+<p>The <em>units</em> keyword determines the meaning of the distance units used
 for the sphere origin and the two radial lengths.  For orthogonal
 simulation boxes, any of the 3 options may be used.  For
-non-orthogonal (triclinic) simulation boxes, only the <I>reduced</I> option
-may be used.
-</P>
-<P>A <I>box</I> value selects standard distance units as defined by the
-<A HREF = "units.html">units</A> command, e.g. Angstroms for units = real or metal.
-A <I>lattice</I> value means the distance units are in lattice spacings.
-The <A HREF = "lattice.html">lattice</A> command must have been previously used to
-define the lattice spacing.
-</P>
-<P>IMPORTANT NOTE: The <I>lattice</I> style may only be used if the lattice
-spacing is the same in each direction.
-</P>
-<P>A <I>reduced</I> value means normalized unitless values between 0 and 1,
+non-orthogonal (triclinic) simulation boxes, only the <em>reduced</em> option
+may be used.</p>
+<p>A <em>box</em> value selects standard distance units as defined by the
+<a class="reference internal" href="units.html"><em>units</em></a> command, e.g. Angstroms for units = real or metal.
+A <em>lattice</em> value means the distance units are in lattice spacings.
+The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have been previously used to
+define the lattice spacing.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The <em>lattice</em> style may only be used if the lattice
+spacing is the same in each direction.</p>
+</div>
+<p>A <em>reduced</em> value means normalized unitless values between 0 and 1,
 which represent the lower and upper faces of the simulation box
-respectively.  Thus an <I>origin</I> value of 0.5 means the center of the
-box in any dimension.
-</P>
-<P>The <I>file</I> keyword allows a filename to be specified.  Every <I>Nfreq</I>
+respectively.  Thus an <em>origin</em> value of 0.5 means the center of the
+box in any dimension.</p>
+<p>The <em>file</em> keyword allows a filename to be specified.  Every <em>Nfreq</em>
 timesteps, a section of bin info will be written to a text file in the
 following format.  A line with the timestep and number of bin is
 written.  Then one line per bin is written, containing the bin ID
@@ -261,82 +343,135 @@ written.  Then one line per bin is written, containing the bin ID
 the bin, and one or more calculated values.  The number of values in
 each line corresponds to the number of values specified in the fix
 ave/spatial command.  The number of atoms and the value(s) are average
-quantities.  If the value of the <I>units</I> keyword is <I>box</I> or
-<I>lattice</I>, the "coord" is printed in box units.  If the value of the
-<I>units</I> keyword is <I>reduced</I>, the "coord" is printed in reduced units
-(0-1).
-</P>
-<P>The <I>overwrite</I> keyword will continuously overwrite the output file
+quantities.  If the value of the <em>units</em> keyword is <em>box</em> or
+<em>lattice</em>, the &#8220;coord&#8221; is printed in box units.  If the value of the
+<em>units</em> keyword is <em>reduced</em>, the &#8220;coord&#8221; is printed in reduced units
+(0-1).</p>
+<p>The <em>overwrite</em> keyword will continuously overwrite the output file
 with the latest output, so that it only contains one timestep worth of
-output.  This option can only be used with the <I>ave running</I> setting.
-</P>
-<P>The <I>title1</I> and <I>title2</I> and <I>title3</I> keywords allow specification of
+output.  This option can only be used with the <em>ave running</em> setting.</p>
+<p>The <em>title1</em> and <em>title2</em> and <em>title3</em> keywords allow specification of
 the strings that will be printed as the first 3 lines of the output
-file, assuming the <I>file</I> keyword was used.  LAMMPS uses default
-values for each of these, so they do not need to be specified.
-</P>
-<P>By default, these header lines are as follows:
-</P>
-<PRE># Spatial-averaged data for fix ID and group name
-# Timestep Number-of-bins
-# Bin r Count value1 value2 ... 
-</PRE>
-<P>In the first line, ID and name are replaced with the fix-ID and group
+file, assuming the <em>file</em> keyword was used.  LAMMPS uses default
+values for each of these, so they do not need to be specified.</p>
+<p>By default, these header lines are as follows:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="c"># Spatial-averaged data for fix ID and group name</span>
+<span class="c"># Timestep Number-of-bins</span>
+<span class="c"># Bin r Count value1 value2 ...</span>
+</pre></div>
+</div>
+<p>In the first line, ID and name are replaced with the fix-ID and group
 name.  The second line describes the two values that are printed at
 the first of each section of output.  In the third line the values are
 replaced with the appropriate fields from the fix ave/spatial command.
 The Coord2 and Coord3 entries in the third line only appear for 2d and
 3d bins respectively.  For 1d bins, the word Coord1 is replaced by
-just Coord.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
-are relevant to this fix.
-</P>
-<P>This fix computes a global array of values which can be accessed by
-various <A HREF = "Section_howto.html#howto_15">output commands</A>.  The values can
-only be accessed on timesteps that are multiples of <I>Nfreq</I> since that
+just Coord.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+are relevant to this fix.</p>
+<p>This fix computes a global array of values which can be accessed by
+various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The values can
+only be accessed on timesteps that are multiples of <em>Nfreq</em> since that
 is when averaging is performed.  The global array has # of rows =
 Nbins and # of columns = 2+Nvalues.  The first column contains the
-radius at the center of the shell. For units <I>reduced</I>, this is in
-reduced units, while for units <I>box</I> and <I>lattice</I> this is in box
+radius at the center of the shell. For units <em>reduced</em>, this is in
+reduced units, while for units <em>box</em> and <em>lattice</em> this is in box
 units. The next column has the count of atoms in that bin, and the
 remaining columns are the Nvalue quantities.  When the array is
 accessed with an I that exceeds the current number of bins, than a 0.0
 is returned by the fix instead of an error.  The array values
-calculated by this fix are "intensive", since they are already
-normalized by the count of atoms in each bin.
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>When the <I>ave</I> keyword is set to <I>running</I> or <I>window</I> then the number
+calculated by this fix are &#8220;intensive&#8221;, since they are already
+normalized by the count of atoms in each bin.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>When the <em>ave</em> keyword is set to <em>running</em> or <em>window</em> then the number
 of bins must remain the same during the simulation, so that the
 appropriate averaging can be done.  This will be the case if the
-simulation box size doesn't change or if the <I>units</I> keyword is set to
-<I>reduced</I>.
-</P>
-<P>This style is part of the USER-MISC package. It is only enabled if
-LAMMPS is build with that package. See the <A HREF = "Section_start.html#3">Making of
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute.html">compute</A>, <A HREF = "fix_ave_atom.html">fix ave/atom</A>, <A HREF = "fix_ave_histo.html">fix
-ave/histo</A>, <A HREF = "fix_ave_time.html">fix ave/time</A>,
-<A HREF = "variable.html">variable</A>, <A HREF = "fix_ave_correlate.html">fix ave/correlate</A>,
-<A HREF = "fix_ave_spatial.html">fix ave/spatial</A>,
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are norm = all, ave = one, units = lattice, no
-file output, and title 1,2,3 = strings as described above.
-</P>
-</HTML>
+simulation box size doesn&#8217;t change or if the <em>units</em> keyword is set to
+<em>reduced</em>.</p>
+<p>This style is part of the USER-MISC package. It is only enabled if
+LAMMPS is build with that package. See the <span class="xref std std-ref">Making of LAMMPS</span> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>, <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a>, <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>,
+<a class="reference internal" href="variable.html"><em>variable</em></a>, <a class="reference internal" href="fix_ave_correlate.html"><em>fix ave/correlate</em></a>,
+<a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>,</p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are norm = all, ave = one, units = lattice, no
+file output, and title 1,2,3 = strings as described above.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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\ No newline at end of file
diff --git a/doc/fix_ave_time.html b/doc/fix_ave_time.html
index 77c0fd34d8..55cb2b333b 100644
--- a/doc/fix_ave_time.html
+++ b/doc/fix_ave_time.html
@@ -1,334 +1,473 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>fix ave/time command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID ave/time Nevery Nrepeat Nfreq value1 value2 ... keyword args ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>ave/time = style name of this fix command 
-
-<LI>Nevery = use input values every this many timesteps 
-
-<LI>Nrepeat = # of times to use input values for calculating averages 
-
-<LI>Nfreq = calculate averages every this many timesteps 
-
-<LI>one or more input values can be listed 
-
-<LI>value = c_ID, c_ID[N], f_ID, f_ID[N], v_name 
-
-<PRE>  c_ID = global scalar, vector, or array calculated by a compute with ID
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix ave/time command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-ave-time-command">
+<span id="index-0"></span><h1>fix ave/time command<a class="headerlink" href="#fix-ave-time-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID ave/time Nevery Nrepeat Nfreq value1 value2 ... keyword args ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>ave/time = style name of this fix command</li>
+<li>Nevery = use input values every this many timesteps</li>
+<li>Nrepeat = # of times to use input values for calculating averages</li>
+<li>Nfreq = calculate averages every this many timesteps</li>
+<li>one or more input values can be listed</li>
+<li>value = c_ID, c_ID[N], f_ID, f_ID[N], v_name</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>c_ID = global scalar, vector, or array calculated by a compute with ID
   c_ID[I] = Ith component of global vector or Ith column of global array calculated by a compute with ID
   f_ID = global scalar, vector, or array calculated by a fix with ID
   f_ID[I] = Ith component of global vector or Ith column of global array calculated by a fix with ID
-  v_name = global value calculated by an equal-style variable with name 
-</PRE>
-<LI>zero or more keyword/arg pairs may be appended 
-
-<LI>keyword = <I>mode</I> or <I>file</I> or <I>ave</I> or <I>start</I> or <I>off</I> or <I>overwrite</I> or <I>title1</I> or <I>title2</I> or <I>title3</I> 
-
-<PRE>  <I>mode</I> arg = <I>scalar</I> or <I>vector</I>
+  v_name = global value calculated by an equal-style variable with name
+</pre></div>
+</div>
+<ul class="simple">
+<li>zero or more keyword/arg pairs may be appended</li>
+<li>keyword = <em>mode</em> or <em>file</em> or <em>ave</em> or <em>start</em> or <em>off</em> or <em>overwrite</em> or <em>title1</em> or <em>title2</em> or <em>title3</em></li>
+</ul>
+<pre class="literal-block">
+<em>mode</em> arg = <em>scalar</em> or <em>vector</em>
     scalar = all input values are global scalars
     vector = all input values are global vectors or global arrays
-  <I>ave</I> args = <I>one</I> or <I>running</I> or <I>window M</I>
+  <em>ave</em> args = <em>one</em> or <em>running</em> or <em>window M</em>
     one = output a new average value every Nfreq steps
     running = output cummulative average of all previous Nfreq steps
     window M = output average of M most recent Nfreq steps
-  <I>start</I> args = Nstart
+  <em>start</em> args = Nstart
     Nstart = start averaging on this timestep
-  <I>off</I> arg = M = do not average this value
+  <em>off</em> arg = M = do not average this value
     M = value # from 1 to Nvalues
-  <I>file</I> arg = filename
+  <em>file</em> arg = filename
     filename = name of file to output time averages to
-  <I>overwrite</I> arg = none = overwrite output file with only latest output
-  <I>title1</I> arg = string
+  <em>overwrite</em> arg = none = overwrite output file with only latest output
+  <em>title1</em> arg = string
     string = text to print as 1st line of output file
-  <I>title2</I> arg = string
+  <em>title2</em> arg = string
     string = text to print as 2nd line of output file
-  <I>title3</I> arg = string
-    string = text to print as 3rd line of output file, only for vector mode 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all ave/time 100 5 1000 c_myTemp c_thermo_temp file temp.profile
-fix 1 all ave/time 100 5 1000 c_thermo_press[2] ave window 20 &
-                              title1 "My output values"
-fix 1 all ave/time 1 100 1000 f_indent f_indent[1] file temp.indent off 1 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Use one or more global values as inputs every few timesteps, and
+  <em>title3</em> arg = string
+    string = text to print as 3rd line of output file, only for vector mode
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all ave/time 100 5 1000 c_myTemp c_thermo_temp file temp.profile
+fix 1 all ave/time 100 5 1000 c_thermo_press[2] ave window 20 &amp;
+                              title1 &quot;My output values&quot;
+fix 1 all ave/time 1 100 1000 f_indent f_indent[1] file temp.indent off 1
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Use one or more global values as inputs every few timesteps, and
 average them over longer timescales.  The resulting averages can be
-used by other <A HREF = "Section_howto.html#howto_15">output commands</A> such as
-<A HREF = "thermo_style.html">thermo_style custom</A>, and can also be written to a
+used by other <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a> such as
+<a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a>, and can also be written to a
 file.  Note that if no time averaging is done, this command can be
 used as a convenient way to simply output one or more global values to
-a file.
-</P>
-<P>The group specified with this command is ignored.  However, note that
+a file.</p>
+<p>The group specified with this command is ignored.  However, note that
 specified values may represent calculations performed by computes and
-fixes which store their own "group" definitions.
-</P>
-<P>Each listed value can be the result of a <A HREF = "compute.html">compute</A> or
-<A HREF = "fix.html">fix</A> or the evaluation of an equal-style
-<A HREF = "variable.html">variable</A>.  In each case, the compute, fix, or variable
+fixes which store their own &#8220;group&#8221; definitions.</p>
+<p>Each listed value can be the result of a <a class="reference internal" href="compute.html"><em>compute</em></a> or
+<a class="reference internal" href="fix.html"><em>fix</em></a> or the evaluation of an equal-style
+<a class="reference internal" href="variable.html"><em>variable</em></a>.  In each case, the compute, fix, or variable
 must produce a global quantity, not a per-atom or local quantity.  If
 you wish to spatial- or time-average or histogram per-atom quantities
-from a compute, fix, or variable, then see the <A HREF = "fix_ave_spatial.html">fix
-ave/spatial</A>, <A HREF = "fix_ave_atom.html">fix ave/atom</A>,
-or <A HREF = "fix_ave_histo.html">fix ave/histo</A> commands.  If you wish to sum a
-per-atom quantity into a single global quantity, see the <A HREF = "compute_reduce.html">compute
-reduce</A> command.
-</P>
-<P><A HREF = "compute.html">Computes</A> that produce global quantities are those which
-do not have the word <I>atom</I> in their style name.  Only a few
-<A HREF = "fix.html">fixes</A> produce global quantities.  See the doc pages for
+from a compute, fix, or variable, then see the <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>, <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>,
+or <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a> commands.  If you wish to sum a
+per-atom quantity into a single global quantity, see the <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> command.</p>
+<p><a class="reference internal" href="compute.html"><em>Computes</em></a> that produce global quantities are those which
+do not have the word <em>atom</em> in their style name.  Only a few
+<a class="reference internal" href="fix.html"><em>fixes</em></a> produce global quantities.  See the doc pages for
 individual fixes for info on which ones produce such values.
-<A HREF = "variable.html">Variables</A> of style <I>equal</I> are the only ones that can
-be used with this fix.  Variables of style <I>atom</I> cannot be used,
-since they produce per-atom values.
-</P>
-<P>The input values must either be all scalars or all vectors (or
-arrays), depending on the setting of the <I>mode</I> keyword.  In both
+<a class="reference internal" href="variable.html"><em>Variables</em></a> of style <em>equal</em> are the only ones that can
+be used with this fix.  Variables of style <em>atom</em> cannot be used,
+since they produce per-atom values.</p>
+<p>The input values must either be all scalars or all vectors (or
+arrays), depending on the setting of the <em>mode</em> keyword.  In both
 cases, the averaging is performed independently on each input value.
 I.e. each input scalar is averaged independently and each element of
-each input vector (or array) is averaged independently.
-</P>
-<P>If <I>mode</I> = vector, then the input values may either be vectors or
-arrays and all must be the same "length", which is the length of the
+each input vector (or array) is averaged independently.</p>
+<p>If <em>mode</em> = vector, then the input values may either be vectors or
+arrays and all must be the same &#8220;length&#8221;, which is the length of the
 vector or number of rows in the array.  If a global array is listed,
 then it is the same as if the individual columns of the array had been
 listed one by one.  E.g. these 2 fix ave/time commands are equivalent,
-since the <A HREF = "compute_rdf.html">compute rdf</A> command creates, in this
-case, a global array with 3 columns, each of length 50:
-</P>
-<PRE>compute myRDF all rdf 50 1 2
+since the <a class="reference internal" href="compute_rdf.html"><em>compute rdf</em></a> command creates, in this
+case, a global array with 3 columns, each of length 50:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute myRDF all rdf 50 1 2
 fix 1 all ave/time 100 1 100 c_myRDF file tmp1.rdf mode vector
-fix 2 all ave/time 100 1 100 c_myRDF[1] c_myRDF[2] c_myRDF[3] file tmp2.rdf mode vector 
-</PRE>
-<HR>
-
-<P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what
+fix 2 all ave/time 100 1 100 c_myRDF[1] c_myRDF[2] c_myRDF[3] file tmp2.rdf mode vector
+</pre></div>
+</div>
+<hr class="docutils" />
+<p>The <em>Nevery</em>, <em>Nrepeat</em>, and <em>Nfreq</em> arguments specify on what
 timesteps the input values will be used in order to contribute to the
 average.  The final averaged quantities are generated on timesteps
-that are a mlutiple of <I>Nfreq</I>.  The average is over <I>Nrepeat</I>
+that are a mlutiple of <em>Nfreq</em>.  The average is over <em>Nrepeat</em>
 quantities, computed in the preceding portion of the simulation every
-<I>Nevery</I> timesteps.  <I>Nfreq</I> must be a multiple of <I>Nevery</I> and
-<I>Nevery</I> must be non-zero even if <I>Nrepeat</I> is 1.  Also, the timesteps
-contributing to the average value cannot overlap, i.e. Nfreq >
-(Nrepeat-1)*Nevery is required.
-</P>
-<P>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
+<em>Nevery</em> timesteps.  <em>Nfreq</em> must be a multiple of <em>Nevery</em> and
+<em>Nevery</em> must be non-zero even if <em>Nrepeat</em> is 1.  Also, the timesteps
+contributing to the average value cannot overlap, i.e. Nfreq &gt;
+(Nrepeat-1)*Nevery is required.</p>
+<p>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
 timesteps 90,92,94,96,98,100 will be used to compute the final average
 on timestep 100.  Similarly for timesteps 190,192,194,196,198,200 on
 timestep 200, etc.  If Nrepeat=1 and Nfreq = 100, then no time
 averaging is done; values are simply generated on timesteps
-100,200,etc.
-</P>
-<HR>
-
-<P>If a value begins with "c_", a compute ID must follow which has been
-previously defined in the input script.  If <I>mode</I> = scalar, then if
+100,200,etc.</p>
+<hr class="docutils" />
+<p>If a value begins with &#8220;<a href="#id1"><span class="problematic" id="id2">c_</span></a>&#8221;, a compute ID must follow which has been
+previously defined in the input script.  If <em>mode</em> = scalar, then if
 no bracketed term is appended, the global scalar calculated by the
 compute is used.  If a bracketed term is appended, the Ith element of
-the global vector calculated by the compute is used.  If <I>mode</I> =
+the global vector calculated by the compute is used.  If <em>mode</em> =
 vector, then if no bracketed term is appended, the global vector
 calculated by the compute is used.  Or if the compute calculates an
 array, all of the columns of the global array are used as if they had
 been specified as individual vectors (see description above).  If a
 bracketed term is appended, the Ith column of the global array
-calculated by the compute is used.
-</P>
-<P>Note that there is a <A HREF = "compute_reduce.html">compute reduce</A> command
+calculated by the compute is used.</p>
+<p>Note that there is a <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> command
 which can sum per-atom quantities into a global scalar or vector which
 can thus be accessed by fix ave/time.  Or it can be a compute defined
-not in your input script, but by <A HREF = "thermo_style.html">thermodynamic
-output</A> or other fixes such as <A HREF = "fix_nh.html">fix
-nvt</A> or <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>.  See
+not in your input script, but by <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a> or other fixes such as <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> or <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>.  See
 the doc pages for these commands which give the IDs of these computes.
-Users can also write code for their own compute styles and <A HREF = "Section_modify.html">add them
-to LAMMPS</A>.
-</P>
-<P>If a value begins with "f_", a fix ID must follow which has been
-previously defined in the input script.  If <I>mode</I> = scalar, then if
+Users can also write code for their own compute styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
+<p>If a value begins with &#8220;<a href="#id3"><span class="problematic" id="id4">f_</span></a>&#8221;, a fix ID must follow which has been
+previously defined in the input script.  If <em>mode</em> = scalar, then if
 no bracketed term is appended, the global scalar calculated by the fix
 is used.  If a bracketed term is appended, the Ith element of the
-global vector calculated by the fix is used.  If <I>mode</I> = vector, then
+global vector calculated by the fix is used.  If <em>mode</em> = vector, then
 if no bracketed term is appended, the global vector calculated by the
 fix is used.  Or if the fix calculates an array, all of the columns of
 the global array are used as if they had been specified as individual
 vectors (see description above).  If a bracketed term is appended, the
-Ith column of the global array calculated by the fix is used.
-</P>
-<P>Note that some fixes only produce their values on certain timesteps,
-which must be compatible with <I>Nevery</I>, else an error will result.
-Users can also write code for their own fix styles and <A HREF = "Section_modify.html">add them to
-LAMMPS</A>.
-</P>
-<P>If a value begins with "v_", a variable name must follow which has
+Ith column of the global array calculated by the fix is used.</p>
+<p>Note that some fixes only produce their values on certain timesteps,
+which must be compatible with <em>Nevery</em>, else an error will result.
+Users can also write code for their own fix styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
+<p>If a value begins with &#8220;<a href="#id5"><span class="problematic" id="id6">v_</span></a>&#8221;, a variable name must follow which has
 been previously defined in the input script.  Variables can only be
-used as input for <I>mode</I> = scalar.  Only equal-style variables can be
-referenced.  See the <A HREF = "variable.html">variable</A> command for details.
-Note that variables of style <I>equal</I> define a formula which can
+used as input for <em>mode</em> = scalar.  Only equal-style variables can be
+referenced.  See the <a class="reference internal" href="variable.html"><em>variable</em></a> command for details.
+Note that variables of style <em>equal</em> define a formula which can
 reference individual atom properties or thermodynamic keywords, or
 they can invoke other computes, fixes, or variables when they are
 evaluated, so this is a very general means of specifying quantities to
-time average.
-</P>
-<HR>
-
-<P>Additional optional keywords also affect the operation of this fix.
-</P>
-<P>If the <I>mode</I> keyword is set to <I>scalar</I>, then all input values must
-be global scalars, or elements of global vectors.  If the <I>mode</I>
-keyword is set to <I>vector</I>, then all input values must be global
+time average.</p>
+<hr class="docutils" />
+<p>Additional optional keywords also affect the operation of this fix.</p>
+<p>If the <em>mode</em> keyword is set to <em>scalar</em>, then all input values must
+be global scalars, or elements of global vectors.  If the <em>mode</em>
+keyword is set to <em>vector</em>, then all input values must be global
 vectors, or columns of global arrays.  They can also be global arrays,
 which are converted into a series of global vectors (one per column),
-as explained above.
-</P>
-<P>The <I>ave</I> keyword determines how the values produced every <I>Nfreq</I>
+as explained above.</p>
+<p>The <em>ave</em> keyword determines how the values produced every <em>Nfreq</em>
 steps are averaged with values produced on previous steps that were
-multiples of <I>Nfreq</I>, before they are accessed by another output
-command or written to a file.
-</P>
-<P>If the <I>ave</I> setting is <I>one</I>, then the values produced on timesteps
-that are multiples of <I>Nfreq</I> are independent of each other; they are
-output as-is without further averaging.
-</P>
-<P>If the <I>ave</I> setting is <I>running</I>, then the values produced on
-timesteps that are multiples of <I>Nfreq</I> are summed and averaged in a
+multiples of <em>Nfreq</em>, before they are accessed by another output
+command or written to a file.</p>
+<p>If the <em>ave</em> setting is <em>one</em>, then the values produced on timesteps
+that are multiples of <em>Nfreq</em> are independent of each other; they are
+output as-is without further averaging.</p>
+<p>If the <em>ave</em> setting is <em>running</em>, then the values produced on
+timesteps that are multiples of <em>Nfreq</em> are summed and averaged in a
 cummulative sense before being output.  Each output value is thus the
 average of the value produced on that timestep with all preceding
 values.  This running average begins when the fix is defined; it can
-only be restarted by deleting the fix via the <A HREF = "unfix.html">unfix</A>
-command, or by re-defining the fix by re-specifying it.
-</P>
-<P>If the <I>ave</I> setting is <I>window</I>, then the values produced on
-timesteps that are multiples of <I>Nfreq</I> are summed and averaged within
-a moving "window" of time, so that the last M values are used to
+only be restarted by deleting the fix via the <a class="reference internal" href="unfix.html"><em>unfix</em></a>
+command, or by re-defining the fix by re-specifying it.</p>
+<p>If the <em>ave</em> setting is <em>window</em>, then the values produced on
+timesteps that are multiples of <em>Nfreq</em> are summed and averaged within
+a moving &#8220;window&#8221; of time, so that the last M values are used to
 produce the output.  E.g. if M = 3 and Nfreq = 1000, then the output
 on step 10000 will be the average of the individual values on steps
 8000,9000,10000.  Outputs on early steps will average over less than M
-values if they are not available.
-</P>
-<P>The <I>start</I> keyword specifies what timestep averaging will begin on.
+values if they are not available.</p>
+<p>The <em>start</em> keyword specifies what timestep averaging will begin on.
 The default is step 0.  Often input values can be 0.0 at time 0, so
-setting <I>start</I> to a larger value can avoid including a 0.0 in a
-running or windowed average.
-</P>
-<P>The <I>off</I> keyword can be used to flag any of the input values.  If a
+setting <em>start</em> to a larger value can avoid including a 0.0 in a
+running or windowed average.</p>
+<p>The <em>off</em> keyword can be used to flag any of the input values.  If a
 value is flagged, it will not be time averaged.  Instead the most
 recent input value will always be stored and output.  This is useful
 if one of more of the inputs produced by a compute or fix or variable
 are effectively constant or are simply current values.  E.g. they are
 being written to a file with other time-averaged values for purposes
-of creating well-formatted output.
-</P>
-<P>The <I>file</I> keyword allows a filename to be specified.  Every <I>Nfreq</I>
+of creating well-formatted output.</p>
+<p>The <em>file</em> keyword allows a filename to be specified.  Every <em>Nfreq</em>
 steps, one quantity or vector of quantities is written to the file for
-each input value specified in the fix ave/time command.  For <I>mode</I> =
+each input value specified in the fix ave/time command.  For <em>mode</em> =
 scalar, this means a single line is written each time output is
 performed.  Thus the file ends up to be a series of lines, i.e. one
-column of numbers for each input value.  For <I>mode</I> = vector, an array
+column of numbers for each input value.  For <em>mode</em> = vector, an array
 of numbers is written each time output is performed.  The number of
 rows is the length of the input vectors, and the number of columns is
 the number of values.  Thus the file ends up to be a series of these
-array sections.
-</P>
-<P>The <I>overwrite</I> keyword will continuously overwrite the output file
+array sections.</p>
+<p>The <em>overwrite</em> keyword will continuously overwrite the output file
 with the latest output, so that it only contains one timestep worth of
-output.  This option can only be used with the <I>ave running</I> setting.
-</P>
-<P>The <I>title1</I> and <I>title2</I> and <I>title3</I> keywords allow specification of
+output.  This option can only be used with the <em>ave running</em> setting.</p>
+<p>The <em>title1</em> and <em>title2</em> and <em>title3</em> keywords allow specification of
 the strings that will be printed as the first 2 or 3 lines of the
-output file, assuming the <I>file</I> keyword was used.  LAMMPS uses
-default values for each of these, so they do not need to be specified.
-</P>
-<P>By default, these header lines are as follows for <I>mode</I> = scalar:
-</P>
-<PRE># Time-averaged data for fix ID
-# TimeStep value1 value2 ... 
-</PRE>
-<P>In the first line, ID is replaced with the fix-ID.  In the second line
+output file, assuming the <em>file</em> keyword was used.  LAMMPS uses
+default values for each of these, so they do not need to be specified.</p>
+<p>By default, these header lines are as follows for <em>mode</em> = scalar:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="c"># Time-averaged data for fix ID</span>
+<span class="c"># TimeStep value1 value2 ...</span>
+</pre></div>
+</div>
+<p>In the first line, ID is replaced with the fix-ID.  In the second line
 the values are replaced with the appropriate fields from the fix
 ave/time command.  There is no third line in the header of the file,
-so the <I>title3</I> setting is ignored when <I>mode</I> = scalar.
-</P>
-<P>By default, these header lines are as follows for <I>mode</I> = vector:
-</P>
-<PRE># Time-averaged data for fix ID
-# TimeStep Number-of-rows
-# Row value1 value2 ... 
-</PRE>
-<P>In the first line, ID is replaced with the fix-ID.  The second line
+so the <em>title3</em> setting is ignored when <em>mode</em> = scalar.</p>
+<p>By default, these header lines are as follows for <em>mode</em> = vector:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="c"># Time-averaged data for fix ID</span>
+<span class="c"># TimeStep Number-of-rows</span>
+<span class="c"># Row value1 value2 ...</span>
+</pre></div>
+</div>
+<p>In the first line, ID is replaced with the fix-ID.  The second line
 describes the two values that are printed at the first of each section
 of output.  In the third line the values are replaced with the
-appropriate fields from the fix ave/time command.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
-are relevant to this fix.
-</P>
-<P>This fix produces a global scalar or global vector or global array
-which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  The values can only be
-accessed on timesteps that are multiples of <I>Nfreq</I> since that is when
-averaging is performed.
-</P>
-<P>A scalar is produced if only a single input value is averaged and
-<I>mode</I> = scalar.  A vector is produced if multiple input values are
-averaged for <I>mode</I> = scalar, or a single input value for <I>mode</I> =
+appropriate fields from the fix ave/time command.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+are relevant to this fix.</p>
+<p>This fix produces a global scalar or global vector or global array
+which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The values can only be
+accessed on timesteps that are multiples of <em>Nfreq</em> since that is when
+averaging is performed.</p>
+<p>A scalar is produced if only a single input value is averaged and
+<em>mode</em> = scalar.  A vector is produced if multiple input values are
+averaged for <em>mode</em> = scalar, or a single input value for <em>mode</em> =
 vector.  In the first case, the length of the vector is the number of
 inputs.  In the second case, the length of the vector is the same as
 the length of the input vector.  An array is produced if multiple
-input values are averaged and <I>mode</I> = vector.  The global array has #
+input values are averaged and <em>mode</em> = vector.  The global array has #
 of rows = length of the input vectors and # of columns = number of
-inputs.
-</P>
-<P>If the fix prouduces a scalar or vector, then the scalar and each
-element of the vector can be either "intensive" or "extensive",
+inputs.</p>
+<p>If the fix prouduces a scalar or vector, then the scalar and each
+element of the vector can be either &#8220;intensive&#8221; or &#8220;extensive&#8221;,
 depending on whether the values contributing to the scalar or vector
-element are "intensive" or "extensive".  If the fix produces an array,
-then all elements in the array must be the same, either "intensive" or
-"extensive".  If a compute or fix provides the value being time
+element are &#8220;intensive&#8221; or &#8220;extensive&#8221;.  If the fix produces an array,
+then all elements in the array must be the same, either &#8220;intensive&#8221; or
+&#8220;extensive&#8221;.  If a compute or fix provides the value being time
 averaged, then the compute or fix determines whether the value is
 intensive or extensive; see the doc page for that compute or fix for
-further info.  Values produced by a variable are treated as intensive.
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute.html">compute</A>, <A HREF = "fix_ave_atom.html">fix ave/atom</A>, <A HREF = "fix_ave_spatial.html">fix
-ave/spatial</A>, <A HREF = "fix_ave_histo.html">fix ave/histo</A>,
-<A HREF = "variable.html">variable</A>, <A HREF = "fix_ave_correlate.html">fix ave/correlate</A>,
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are mode = scalar, ave = one, start = 0, no file
+further info.  Values produced by a variable are treated as intensive.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>, <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>, <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a>,
+<a class="reference internal" href="variable.html"><em>variable</em></a>, <a class="reference internal" href="fix_ave_correlate.html"><em>fix ave/correlate</em></a>,</p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are mode = scalar, ave = one, start = 0, no file
 output, title 1,2,3 = strings as described above, and no off settings
-for any input values.
-</P>
-</HTML>
+for any input values.</p>
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diff --git a/doc/fix_aveforce.html b/doc/fix_aveforce.html
index d7c1011cec..e053caefd0 100644
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+++ b/doc/fix_aveforce.html
@@ -1,128 +1,296 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-
-
-<HR>
-
-<H3>fix aveforce command 
-</H3>
-<H3>fix aveforce/cuda command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID aveforce fx fy fz keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>aveforce = style name of this fix command 
-
-<LI>fx,fy,fz = force component values (force units) 
-
-<PRE>  any of fx,fy,fz can be a variable (see below) 
-</PRE>
-<LI>zero or more keyword/value pairs may be appended to args 
-
-<LI>keyword = <I>region</I>  
-
-<PRE>  <I>region</I> value = region-ID
-    region-ID = ID of region atoms must be in to have added force 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix pressdown topwall aveforce 0.0 -1.0 0.0
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix aveforce command</li>
+      <li class="wy-breadcrumbs-aside">
+        
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+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
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+  </ul>
+  <hr/>
+  
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+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-aveforce-command">
+<span id="index-0"></span><h1>fix aveforce command<a class="headerlink" href="#fix-aveforce-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-aveforce-cuda-command">
+<h1>fix aveforce/cuda command<a class="headerlink" href="#fix-aveforce-cuda-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID aveforce fx fy fz keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>aveforce = style name of this fix command</li>
+<li>fx,fy,fz = force component values (force units)</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>any of fx,fy,fz can be a variable (see below)
+</pre></div>
+</div>
+<ul class="simple">
+<li>zero or more keyword/value pairs may be appended to args</li>
+<li>keyword = <em>region</em></li>
+</ul>
+<pre class="literal-block">
+<em>region</em> value = region-ID
+    region-ID = ID of region atoms must be in to have added force
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix pressdown topwall aveforce 0.0 -1.0 0.0
 fix 2 bottomwall aveforce NULL -1.0 0.0 region top
-fix 2 bottomwall aveforce NULL -1.0 v_oscillate region top 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Apply an additional external force to a group of atoms in such a way
+fix 2 bottomwall aveforce NULL -1.0 v_oscillate region top
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Apply an additional external force to a group of atoms in such a way
 that every atom experiences the same force.  This is useful for
 pushing on wall or boundary atoms so that the structure of the wall
-does not change over time.
-</P>
-<P>The existing force is averaged for the group of atoms, component by
+does not change over time.</p>
+<p>The existing force is averaged for the group of atoms, component by
 component.  The actual force on each atom is then set to the average
 value plus the component specified in this command.  This means each
-atom in the group receives the same force.
-</P>
-<P>Any of the fx,fy,fz values can be specified as NULL which means the
+atom in the group receives the same force.</p>
+<p>Any of the fx,fy,fz values can be specified as NULL which means the
 force in that dimension is not changed.  Note that this is not the
 same as specifying a 0.0 value, since that sets all forces to the same
-average value without adding in any additional force.
-</P>
-<P>Any of the 3 quantities defining the force components can be specified
-as an equal-style <A HREF = "variable.html">variable</A>, namely <I>fx</I>, <I>fy</I>, <I>fz</I>.
+average value without adding in any additional force.</p>
+<p>Any of the 3 quantities defining the force components can be specified
+as an equal-style <a class="reference internal" href="variable.html"><em>variable</em></a>, namely <em>fx</em>, <em>fy</em>, <em>fz</em>.
 If the value is a variable, it should be specified as v_name, where
 name is the variable name.  In this case, the variable will be
 evaluated each timestep, and its value used to determine the average
-force.
-</P>
-<P>Equal-style variables can specify formulas with various mathematical
-functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
+force.</p>
+<p>Equal-style variables can specify formulas with various mathematical
+functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
 keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent average force.
-</P>
-<P>If the <I>region</I> keyword is used, the atom must also be in the
-specified geometric <A HREF = "region.html">region</A> in order to have force added
-to it.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I> suffix are functionally the same as the
+time.  Thus it is easy to specify a time-dependent average force.</p>
+<p>If the <em>region</em> keyword is used, the atom must also be in the
+specified geometric <a class="reference internal" href="region.html"><em>region</em></a> in order to have force added
+to it.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em> suffix are functionally the same as the
 corresponding style without the suffix.  They have been optimized to
 run faster, depending on your available hardware, as discussed in
-<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.  The
+<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.  The
 accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA package.  They are
-only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
-are relevant to this fix.
-</P>
-<P>This fix computes a global 3-vector of forces, which can be accessed
-by various <A HREF = "Section_howto.html#howto_15">output commands</A>.  This is the
+results, except for round-off and precision issues.</p>
+<p>These accelerated styles are part of the USER-CUDA package.  They are
+only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+are relevant to this fix.</p>
+<p>This fix computes a global 3-vector of forces, which can be accessed
+by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  This is the
 total force on the group of atoms before the forces on individual
 atoms are changed by the fix.  The vector values calculated by this
-fix are "extensive".
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.
-</P>
-<P>The forces due to this fix are imposed during an energy minimization,
-invoked by the <A HREF = "minimize.html">minimize</A> command.  You should not
+fix are &#8220;extensive&#8221;.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
+<p>The forces due to this fix are imposed during an energy minimization,
+invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.  You should not
 specify force components with a variable that has time-dependence for
 use with a minimizer, since the minimizer increments the timestep as
-the iteration count during the minimization.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_setforce.html">fix setforce</A>, <A HREF = "fix_addforce.html">fix addforce</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+the iteration count during the minimization.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_setforce.html"><em>fix setforce</em></a>, <a class="reference internal" href="fix_addforce.html"><em>fix addforce</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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+
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diff --git a/doc/fix_balance.html b/doc/fix_balance.html
index 5634916d21..92b84a5720 100644
--- a/doc/fix_balance.html
+++ b/doc/fix_balance.html
@@ -1,103 +1,218 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
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-
-
-<HR>
-
-<H3>fix balance command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID balance Nfreq thresh style args keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>balance = style name of this fix command 
-
-<LI>Nfreq = perform dynamic load balancing every this many steps 
-
-<LI>thresh = imbalance threshhold that must be exceeded to perform a re-balance 
-
-<LI>style = <I>shift</I> or <I>rcb</I> 
-
-<PRE>  shift args = dimstr Niter stopthresh
-    dimstr = sequence of letters containing "x" or "y" or "z", each not more than once
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+    <li>fix balance command</li>
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+        
+          
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+            <a href="Section_commands.html#comm">Commands</a>
+        
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+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-balance-command">
+<span id="index-0"></span><h1>fix balance command<a class="headerlink" href="#fix-balance-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID balance Nfreq thresh style args keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>balance = style name of this fix command</li>
+<li>Nfreq = perform dynamic load balancing every this many steps</li>
+<li>thresh = imbalance threshhold that must be exceeded to perform a re-balance</li>
+<li>style = <em>shift</em> or <em>rcb</em></li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>shift args = dimstr Niter stopthresh
+    dimstr = sequence of letters containing &quot;x&quot; or &quot;y&quot; or &quot;z&quot;, each not more than once
     Niter = # of times to iterate within each dimension of dimstr sequence
     stopthresh = stop balancing when this imbalance threshhold is reached
-  rcb args = none 
-</PRE>
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>out</I> 
-
-<PRE>  <I>out</I> value = filename
-    filename = write each processor's sub-domain to a file, at each re-balancing 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 2 all balance 1000 1.05 shift x 10 1.05
+  rcb args = none
+</pre></div>
+</div>
+<ul class="simple">
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>out</em></li>
+</ul>
+<pre class="literal-block">
+<em>out</em> value = filename
+    filename = write each processor's sub-domain to a file, at each re-balancing
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 2 all balance 1000 1.05 shift x 10 1.05
 fix 2 all balance 100 0.9 shift xy 20 1.1 out tmp.balance
-fix 2 all balance 1000 1.1 rcb 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This command adjusts the size and shape of processor sub-domains
+fix 2 all balance 1000 1.1 rcb
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command adjusts the size and shape of processor sub-domains
 within the simulation box, to attempt to balance the number of
 particles and thus the computational cost (load) evenly across
-processors.  The load balancing is "dynamic" in the sense that
+processors.  The load balancing is &#8220;dynamic&#8221; in the sense that
 rebalancing is performed periodically during the simulation.  To
-perform "static" balancing, before or between runs, see the
-<A HREF = "balance.html">balance</A> command.
-</P>
-<P>Load-balancing is typically only useful if the particles in the
+perform &#8220;static&#8221; balancing, before or between runs, see the
+<a class="reference internal" href="balance.html"><em>balance</em></a> command.</p>
+<p>Load-balancing is typically only useful if the particles in the
 simulation box have a spatially-varying density distribution.  E.g. a
 model of a vapor/liquid interface, or a solid with an irregular-shaped
 geometry containing void regions.  In this case, the LAMMPS default of
 dividing the simulation box volume into a regular-spaced grid of 3d
 bricks, with one equal-volume sub-domain per processor, may assign
 very different numbers of particles per processor.  This can lead to
-poor performance when the simulation is run in parallel.
-</P>
-<P>Note that the <A HREF = "processors.html">processors</A> command allows some control
+poor performance when the simulation is run in parallel.</p>
+<p>Note that the <a class="reference internal" href="processors.html"><em>processors</em></a> command allows some control
 over how the box volume is split across processors.  Specifically, for
 a Px by Py by Pz grid of processors, it allows choice of Px, Py, and
 Pz, subject to the constraint that Px * Py * Pz = P, the total number
 of processors.  This is sufficient to achieve good load-balance for
 some problems on some processor counts.  However, all the processor
-sub-domains will still have the same shape and same volume.
-</P>
-<P>On a particular timestep, a load-balancing operation is only performed
-if the current "imbalance factor" in particles owned by each processor
-exceeds the specified <I>thresh</I> parameter.  The imbalance factor is
+sub-domains will still have the same shape and same volume.</p>
+<p>On a particular timestep, a load-balancing operation is only performed
+if the current &#8220;imbalance factor&#8221; in particles owned by each processor
+exceeds the specified <em>thresh</em> parameter.  The imbalance factor is
 defined as the maximum number of particles owned by any processor,
 divided by the average number of particles per processor.  Thus an
-imbalance factor of 1.0 is perfect balance.
-</P>
-<P>As an example, for 10000 particles running on 10 processors, if the
+imbalance factor of 1.0 is perfect balance.</p>
+<p>As an example, for 10000 particles running on 10 processors, if the
 most heavily loaded processor has 1200 particles, then the factor is
 1.2, meaning there is a 20% imbalance.  Note that re-balances can be
 forced even if the current balance is perfect (1.0) be specifying a
-<I>thresh</I> < 1.0.
-</P>
-<P>IMPORTANT NOTE: This command attempts to minimize the imbalance
+<em>thresh</em> &lt; 1.0.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">This command attempts to minimize the imbalance
 factor, as defined above.  But depending on the method a perfect
-balance (1.0) may not be achieved.  For example, "grid" methods
+balance (1.0) may not be achieved.  For example, &#8220;grid&#8221; methods
 (defined below) that create a logical 3d grid cannot achieve perfect
 balance for many irregular distributions of particles.  Likewise, if a
 portion of the system is a perfect lattice, e.g. the initial system is
-generated by the <A HREF = "create_atoms.html">create_atoms</A> command, then "grid"
+generated by the <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command, then &#8220;grid&#8221;
 methods may be unable to achieve exact balance.  This is because
 entire lattice planes will be owned or not owned by a single
-processor.
-</P>
-<P>IMPORTANT NOTE: The imbalance factor is also an estimate of the
+processor.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The imbalance factor is also an estimate of the
 maximum speed-up you can hope to achieve by running a perfectly
 balanced simulation versus an imbalanced one.  In the example above,
 the 10000 particle simulation could run up to 20% faster if it were
@@ -105,91 +220,103 @@ perfectly balanced, versus when imbalanced.  However, computational
 cost is not strictly proportional to particle count, and changing the
 relative size and shape of processor sub-domains may lead to
 additional computational and communication overheads, e.g. in the PPPM
-solver used via the <A HREF = "kspace_style.html">kspace_style</A> command.  Thus
+solver used via the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command.  Thus
 you should benchmark the run times of a simulation before and after
-balancing.
-</P>
-<HR>
-
-<P>The method used to perform a load balance is specified by one of the
+balancing.</p>
+</div>
+<hr class="docutils" />
+<p>The method used to perform a load balance is specified by one of the
 listed styles, which are described in detail below.  There are 2 kinds
-of styles.
-</P>
-<P>The <I>shift</I> style is a "grid" method which produces a logical 3d grid
+of styles.</p>
+<p>The <em>shift</em> style is a &#8220;grid&#8221; method which produces a logical 3d grid
 of processors.  It operates by changing the cutting planes (or lines)
 between processors in 3d (or 2d), to adjust the volume (area in 2d)
 assigned to each processor, as in the following 2d diagram where
 processor sub-domains are shown and atoms are colored by the processor
 that owns them.  The leftmost diagram is the default partitioning of
 the simulation box across processors (one sub-box for each of 16
-processors); the middle diagram is after a "grid" method has been
-applied.
-</P>
-<CENTER><A HREF = "JPG/balance_uniform.jpg"><IMG SRC = "JPG/balance_uniform_small.jpg"></A><A HREF = "JPG/balance_nonuniform.jpg"><IMG SRC = "JPG/balance_nonuniform_small.jpg"></A><A HREF = "JPG/balance_rcb.jpg"><IMG SRC = "JPG/balance_rcb_small.jpg"></A>
-</CENTER>
-<P>The <I>rcb</I> style is a "tiling" method which does not produce a logical
+processors); the middle diagram is after a &#8220;grid&#8221; method has been
+applied.</p>
+<a data-lightbox="group-default"
+                   href="_images/balance_uniform.jpg"
+                   class=""
+                   title=""
+                   data-title=""
+                   ><img src="_images/balance_uniform.jpg"
+                    class="align-center"
+                    width="25%"
+                    height="auto"
+                    alt=""/>
+                    </a><a data-lightbox="group-default"
+                   href="_images/balance_nonuniform.jpg"
+                   class=""
+                   title=""
+                   data-title=""
+                   ><img src="_images/balance_nonuniform.jpg"
+                    class="align-center"
+                    width="25%"
+                    height="auto"
+                    alt=""/>
+                    </a><a data-lightbox="group-default"
+                   href="_images/balance_rcb.jpg"
+                   class=""
+                   title=""
+                   data-title=""
+                   ><img src="_images/balance_rcb.jpg"
+                    class="align-center"
+                    width="25%"
+                    height="auto"
+                    alt=""/>
+                    </a><p>The <em>rcb</em> style is a &#8220;tiling&#8221; method which does not produce a logical
 3d grid of processors.  Rather it tiles the simulation domain with
 rectangular sub-boxes of varying size and shape in an irregular
 fashion so as to have equal numbers of particles in each sub-box, as
-in the rightmost diagram above.
-</P>
-<P>The "grid" methods can be used with either of the
-<A HREF = "comm_style.html">comm_style</A> command options, <I>brick</I> or <I>tiled</I>.  The
-"tiling" methods can only be used with <A HREF = "comm_style.html">comm_style
-tiled</A>.
-</P>
-<P>When a "grid" method is specified, the current domain partitioning can
+in the rightmost diagram above.</p>
+<p>The &#8220;grid&#8221; methods can be used with either of the
+<a class="reference internal" href="comm_style.html"><em>comm_style</em></a> command options, <em>brick</em> or <em>tiled</em>.  The
+&#8220;tiling&#8221; methods can only be used with <a class="reference internal" href="comm_style.html"><em>comm_style tiled</em></a>.</p>
+<p>When a &#8220;grid&#8221; method is specified, the current domain partitioning can
 be either a logical 3d grid or a tiled partitioning.  In the former
 case, the current logical 3d grid is used as a starting point and
 changes are made to improve the imbalance factor.  In the latter case,
 the tiled partitioning is discarded and a logical 3d grid is created
 with uniform spacing in all dimensions.  This is the starting point
-for the balancing operation.
-</P>
-<P>When a "tiling" method is specified, the current domain partitioning
-("grid" or "tiled") is ignored, and a new partitioning is computed
-from scratch.
-</P>
-<HR>
-
-<P>The <I>group-ID</I> is currently ignored.  In the future it may be used to
+for the balancing operation.</p>
+<p>When a &#8220;tiling&#8221; method is specified, the current domain partitioning
+(&#8220;grid&#8221; or &#8220;tiled&#8221;) is ignored, and a new partitioning is computed
+from scratch.</p>
+<hr class="docutils" />
+<p>The <em>group-ID</em> is currently ignored.  In the future it may be used to
 determine what particles are considered for balancing.  Normally it
-would only makes sense to use the <I>all</I> group.  But in some cases it
+would only makes sense to use the <em>all</em> group.  But in some cases it
 may be useful to balance on a subset of the particles, e.g. when
 modeling large nanoparticles in a background of small solvent
-particles.
-</P>
-<P>The <I>Nfreq</I> setting determines how often a rebalance is performed.  If
-<I>Nfreq</I> > 0, then rebalancing will occur every <I>Nfreq</I> steps.  Each
-time a rebalance occurs, a reneighboring is triggered, so <I>Nfreq</I>
-should not be too small.  If <I>Nfreq</I> = 0, then rebalancing will be
+particles.</p>
+<p>The <em>Nfreq</em> setting determines how often a rebalance is performed.  If
+<em>Nfreq</em> &gt; 0, then rebalancing will occur every <em>Nfreq</em> steps.  Each
+time a rebalance occurs, a reneighboring is triggered, so <em>Nfreq</em>
+should not be too small.  If <em>Nfreq</em> = 0, then rebalancing will be
 done every time reneighboring normally occurs, as determined by the
-the <A HREF = "neighbor.html">neighbor</A> and <A HREF = "neigh_modify.html">neigh_modify</A>
-command settings.
-</P>
-<P>On rebalance steps, rebalancing will only be attempted if the current
-imbalance factor, as defined above, exceeds the <I>thresh</I> setting.
-</P>
-<HR>
-
-<P>The <I>shift</I> style invokes a "grid" method for balancing, as described
+the <a class="reference internal" href="neighbor.html"><em>neighbor</em></a> and <a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a>
+command settings.</p>
+<p>On rebalance steps, rebalancing will only be attempted if the current
+imbalance factor, as defined above, exceeds the <em>thresh</em> setting.</p>
+<hr class="docutils" />
+<p>The <em>shift</em> style invokes a &#8220;grid&#8221; method for balancing, as described
 above.  It changes the positions of cutting planes between processors
-in an iterative fashion, seeking to reduce the imbalance factor.
-</P>
-<P>The <I>dimstr</I> argument is a string of characters, each of which must be
-an "x" or "y" or "z".  Eacn character can appear zero or one time,
+in an iterative fashion, seeking to reduce the imbalance factor.</p>
+<p>The <em>dimstr</em> argument is a string of characters, each of which must be
+an &#8220;x&#8221; or &#8220;y&#8221; or &#8220;z&#8221;.  Eacn character can appear zero or one time,
 since there is no advantage to balancing on a dimension more than
 once.  You should normally only list dimensions where you expect there
-to be a density variation in the particles.
-</P>
-<P>Balancing proceeds by adjusting the cutting planes in each of the
-dimensions listed in <I>dimstr</I>, one dimension at a time.  For a single
+to be a density variation in the particles.</p>
+<p>Balancing proceeds by adjusting the cutting planes in each of the
+dimensions listed in <em>dimstr</em>, one dimension at a time.  For a single
 dimension, the balancing operation (described below) is iterated on up
-to <I>Niter</I> times.  After each dimension finishes, the imbalance factor
-is re-computed, and the balancing operation halts if the <I>stopthresh</I>
-criterion is met.
-</P>
-<P>A rebalance operation in a single dimension is performed using a
+to <em>Niter</em> times.  After each dimension finishes, the imbalance factor
+is re-computed, and the balancing operation halts if the <em>stopthresh</em>
+criterion is met.</p>
+<p>A rebalance operation in a single dimension is performed using a
 density-dependent recursive multisectioning algorithm, where the
 position of each cutting plane (line in 2d) in the dimension is
 adjusted independently.  This is similar to a recursive bisectioning
@@ -204,43 +331,40 @@ the position of the cut is adjusted based on the local density.  The
 low and high bounds are adjusted on each iteration, using new count
 information, so that they become closer together over time.  Thus as
 the recursion progresses, the count of particles on either side of the
-plane gets closer to the target value.
-</P>
-<P>The density-dependent part of this algorithm is often an advantage
+plane gets closer to the target value.</p>
+<p>The density-dependent part of this algorithm is often an advantage
 when you rebalance a system that is already nearly balanced.  It
 typically converges more quickly than the geometric bisectioning
-algorithm used by the <A HREF = "balance.html">balance</A> command.  However, if can
+algorithm used by the <a class="reference internal" href="balance.html"><em>balance</em></a> command.  However, if can
 be a disadvantage if you attempt to rebalance a system that is far
 from balanced, and converge more slowly.  In this case you probably
-want to use the <A HREF = "balance.html">balance</A> command before starting a run,
-so that you begin the run with a balanced system.
-</P>
-<P>Once the rebalancing is complete and final processor sub-domains
+want to use the <a class="reference internal" href="balance.html"><em>balance</em></a> command before starting a run,
+so that you begin the run with a balanced system.</p>
+<p>Once the rebalancing is complete and final processor sub-domains
 assigned, particles migrate to their new owning processor as part of
-the normal reneighboring procedure.
-</P>
-<P>IMPORTANT NOTE: At each rebalance operation, the bisectioning for each
+the normal reneighboring procedure.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">At each rebalance operation, the bisectioning for each
 cutting plane (line in 2d) typcially starts with low and high bounds
-separated by the extent of a processor's sub-domain in one dimension.
+separated by the extent of a processor&#8217;s sub-domain in one dimension.
 The size of this bracketing region shrinks based on the local density,
 as described above, which should typically be 1/2 or more every
-iteration.  Thus if <I>Niter</I> is specified as 10, the cutting plane will
+iteration.  Thus if <em>Niter</em> is specified as 10, the cutting plane will
 typically be positioned to better than 1 part in 1000 accuracy
-(relative to the perfect target position).  For <I>Niter</I> = 20, it will
+(relative to the perfect target position).  For <em>Niter</em> = 20, it will
 be accurate to better than 1 part in a million.  Thus there is no need
-to set <I>Niter</I> to a large value.  This is especially true if you are
+to set <em>Niter</em> to a large value.  This is especially true if you are
 rebalancing often enough that each time you expect only an incremental
 adjustement in the cutting planes is necessary.  LAMMPS will check if
 the threshold accuracy is reached (in a dimension) is less iterations
-than <I>Niter</I> and exit early.
-</P>
-<HR>
-
-<P>The <I>rcb</I> style invokes a "tiled" method for balancing, as described
+than <em>Niter</em> and exit early.</p>
+</div>
+<hr class="docutils" />
+<p>The <em>rcb</em> style invokes a &#8220;tiled&#8221; method for balancing, as described
 above.  It performs a recursive coordinate bisectioning (RCB) of the
-simulation domain.  The basic idea is as follows.
-</P>
-<P>The simulation domain is cut into 2 boxes by an axis-aligned cut in
+simulation domain.  The basic idea is as follows.</p>
+<p>The simulation domain is cut into 2 boxes by an axis-aligned cut in
 the longest dimension, leaving one new box on either side of the cut.
 All the processors are also partitioned into 2 groups, half assigned
 to the box on the lower side of the cut, and half to the box on the
@@ -251,27 +375,23 @@ box should own for load balance to be perfect.  This also makes load
 balance for the upper box perfect.  The positioning is done
 iteratively, by a bisectioning method.  Note that counting atoms on
 either side of the cut requires communication between all processors
-at each iteration.
-</P>
-<P>That is the procedure for the first cut.  Subsequent cuts are made
+at each iteration.</p>
+<p>That is the procedure for the first cut.  Subsequent cuts are made
 recursively, in exactly the same manner.  The subset of processors
 assigned to each box make a new cut in the longest dimension of that
 box, splitting the box, the subset of processsors, and the atoms in
 the box in two.  The recursion continues until every processor is
 assigned a sub-box of the entire simulation domain, and owns the atoms
-in that sub-box.
-</P>
-<HR>
-
-<P>The <I>out</I> keyword writes a text file to the specified <I>filename</I> with
+in that sub-box.</p>
+<hr class="docutils" />
+<p>The <em>out</em> keyword writes a text file to the specified <em>filename</em> with
 the results of each rebalancing operation.  The file contains the
 bounds of the sub-domain for each processor after the balancing
 operation completes.  The format of the file is compatible with the
-<A HREF = "pizza">Pizza.py</A> <I>mdump</I> tool which has support for manipulating and
+<a class="reference external" href="pizza">Pizza.py</a> <em>mdump</em> tool which has support for manipulating and
 visualizing mesh files.  An example is shown here for a balancing by 4
-processors for a 2d problem:
-</P>
-<PRE>ITEM: TIMESTEP
+processors for a 2d problem:</p>
+<div class="highlight-python"><div class="highlight"><pre>ITEM: TIMESTEP
 0
 ITEM: NUMBER OF NODES
 16
@@ -304,58 +424,112 @@ ITEM: SQUARES
 1 1 1 2 3 4
 2 1 5 6 7 8
 3 1 9 10 11 12
-4 1 13 14 15 16 
-</PRE>
-<P>The coordinates of all the vertices are listed in the NODES section, 5
+4 1 13 14 15 16
+</pre></div>
+</div>
+<p>The coordinates of all the vertices are listed in the NODES section, 5
 per processor.  Note that the 4 sub-domains share vertices, so there
-will be duplicate nodes in the list.
-</P>
-<P>The "SQUARES" section lists the node IDs of the 4 vertices in a
-rectangle for each processor (1 to 4).  
-</P>
-<P>For a 3d problem, the syntax is similar with 8 vertices listed for
-each processor, instead of 4, and "SQUARES" replaced by "CUBES".
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
-are relevant to this fix.
-</P>
-<P>This fix computes a global scalar which is the imbalance factor
+will be duplicate nodes in the list.</p>
+<p>The &#8220;SQUARES&#8221; section lists the node IDs of the 4 vertices in a
+rectangle for each processor (1 to 4).</p>
+<p>For a 3d problem, the syntax is similar with 8 vertices listed for
+each processor, instead of 4, and &#8220;SQUARES&#8221; replaced by &#8220;CUBES&#8221;.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+are relevant to this fix.</p>
+<p>This fix computes a global scalar which is the imbalance factor
 after the most recent rebalance and a global vector of length 3 with
 additional information about the most recent rebalancing.  The 3
-values in the vector are as follows:
-</P>
-<UL><LI>1 = max # of particles per processor
-<LI>2 = total # iterations performed in last rebalance
-<LI>3 = imbalance factor right before the last rebalance was performed 
-</UL>
-<P>As explained above, the imbalance factor is the ratio of the maximum
+values in the vector are as follows:</p>
+<ul class="simple">
+<li>1 = max # of particles per processor</li>
+<li>2 = total # iterations performed in last rebalance</li>
+<li>3 = imbalance factor right before the last rebalance was performed</li>
+</ul>
+<p>As explained above, the imbalance factor is the ratio of the maximum
 number of particles on any processor to the average number of
-particles per processor.
-</P>
-<P>These quantities can be accessed by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  The scalar and vector values
-calculated by this fix are "intensive".
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<HR>
+particles per processor.</p>
+<p>These quantities can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar and vector values
+calculated by this fix are &#8220;intensive&#8221;.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>For 2d simulations, a &#8220;z&#8221; cannot appear in <em>dimstr</em> for the <em>shift</em>
+style.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="processors.html"><em>processors</em></a>, <a class="reference internal" href="balance.html"><em>balance</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>For 2d simulations, a "z" cannot appear in <I>dimstr</I> for the <I>shift</I>
-style.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "processors.html">processors</A>, <A HREF = "balance.html">balance</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
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diff --git a/doc/fix_bond_break.html b/doc/fix_bond_break.html
index 2bb8d5e667..fab486b284 100644
--- a/doc/fix_bond_break.html
+++ b/doc/fix_bond_break.html
@@ -1,158 +1,328 @@
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-
-
-<HR>
-
-<H3>fix bond/break command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID bond/break Nevery bondtype Rmax keyword values ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>bond/break = style name of this fix command 
-
-<LI>Nevery = attempt bond breaking every this many steps 
-
-<LI>bondtype = type of bonds to break 
-
-<LI>Rmax = bond longer than Rmax can break (distance units) 
-
-<LI>zero or more keyword/value pairs may be appended to args 
-
-<LI>keyword = <I>prob</I> 
-
-<PRE>  <I>prob</I> values = fraction seed
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix bond/break command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-bond-break-command">
+<span id="index-0"></span><h1>fix bond/break command<a class="headerlink" href="#fix-bond-break-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID bond/break Nevery bondtype Rmax keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>bond/break = style name of this fix command</li>
+<li>Nevery = attempt bond breaking every this many steps</li>
+<li>bondtype = type of bonds to break</li>
+<li>Rmax = bond longer than Rmax can break (distance units)</li>
+<li>zero or more keyword/value pairs may be appended to args</li>
+<li>keyword = <em>prob</em></li>
+</ul>
+<pre class="literal-block">
+<em>prob</em> values = fraction seed
     fraction = break a bond with this probability if otherwise eligible
-    seed = random number seed (positive integer) 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 5 all bond/break 10 2 1.2
-fix 5 polymer bond/break 1 1 2.0 prob 0.5 49829 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Break bonds between pairs of atoms as a simulation runs according to
+    seed = random number seed (positive integer)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 5 all bond/break 10 2 1.2
+fix 5 polymer bond/break 1 1 2.0 prob 0.5 49829
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Break bonds between pairs of atoms as a simulation runs according to
 specified criteria.  This can be used to model the dissolution of a
 polymer network due to stretching of the simulation box or other
 deformations.  In this context, a bond means an interaction between a
-pair of atoms computed by the <A HREF = "bond_style.html">bond_style</A> command.
+pair of atoms computed by the <a class="reference internal" href="bond_style.html"><em>bond_style</em></a> command.
 Once the bond is broken it will be permanently deleted, as will all
-angle, dihedral, and improper interactions that bond is part of.
-</P>
-<P>This is different than a <A HREF = "pair_style.html">pairwise</A> bond-order
+angle, dihedral, and improper interactions that bond is part of.</p>
+<p>This is different than a <a class="reference internal" href="pair_style.html"><em>pairwise</em></a> bond-order
 potential such as Tersoff or AIREBO which infers bonds and many-body
 interactions based on the current geometry of a small cluster of atoms
 and effectively creates and destroys bonds and higher-order many-body
-interactions from timestep to timestep as atoms move.
-</P>
-<P>A check for possible bond breakage is performed every <I>Nevery</I>
-timesteps.  If two bonded atoms I,J are further than a distance <I>Rmax</I>
-of each other, if the bond is of type <I>bondtype</I>, and if both I and J
-are in the specified fix group, then I,J is labeled as a "possible"
-bond to break.
-</P>
-<P>If several bonds involving an atom are stretched, it may have multiple
+interactions from timestep to timestep as atoms move.</p>
+<p>A check for possible bond breakage is performed every <em>Nevery</em>
+timesteps.  If two bonded atoms I,J are further than a distance <em>Rmax</em>
+of each other, if the bond is of type <em>bondtype</em>, and if both I and J
+are in the specified fix group, then I,J is labeled as a &#8220;possible&#8221;
+bond to break.</p>
+<p>If several bonds involving an atom are stretched, it may have multiple
 possible bonds to break.  Every atom checks its list of possible bonds
-to break and labels the longest such bond as its "sole" bond to break.
+to break and labels the longest such bond as its &#8220;sole&#8221; bond to break.
 After this is done, if atom I is bonded to atom J in its sole bond,
 and atom J is bonded to atom I in its sole bond, then the I,J bond is
-"eligible" to be broken. 
-</P>
-<P>Note that these rules mean an atom will only be part of at most one
+&#8220;eligible&#8221; to be broken.</p>
+<p>Note that these rules mean an atom will only be part of at most one
 broken bond on a given timestep.  It also means that if atom I chooses
 atom J as its sole partner, but atom J chooses atom K is its sole
-partner (due to Rjk > Rij), then this means atom I will not be part of
+partner (due to Rjk &gt; Rij), then this means atom I will not be part of
 a broken bond on this timestep, even if it has other possible bond
-partners.
-</P>
-<P>The <I>prob</I> keyword can effect whether an eligible bond is actually
-broken.  The <I>fraction</I> setting must be a value between 0.0 and 1.0.
+partners.</p>
+<p>The <em>prob</em> keyword can effect whether an eligible bond is actually
+broken.  The <em>fraction</em> setting must be a value between 0.0 and 1.0.
 A uniform random number between 0.0 and 1.0 is generated and the
-eligible bond is only broken if the random number < fraction.
-</P>
-<P>When a bond is broken, data structures within LAMMPS that store bond
+eligible bond is only broken if the random number &lt; fraction.</p>
+<p>When a bond is broken, data structures within LAMMPS that store bond
 topology are updated to reflect the breakage.  Likewise, if the bond
 is part of a 3-body (angle) or 4-body (dihedral, improper)
 interaction, that interaction is removed as well.  These changes
 typically affect pairwise interactions between atoms that used to be
-part of bonds, angles, etc.
-</P>
-<P>IMPORTANT NOTE: One data structure that is not updated when a bond
+part of bonds, angles, etc.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">One data structure that is not updated when a bond
 breaks are the molecule IDs stored by each atom.  Even though
 one molecule becomes two moleclues due to the broken bond, all atoms
-in both new moleclues retain their original molecule IDs.
-</P>
-<P>Computationally, each timestep this fix operates, it loops over all
+in both new moleclues retain their original molecule IDs.</p>
+</div>
+<p>Computationally, each timestep this fix operates, it loops over all
 the bonds in the system and computes distances between pairs of bonded
 atoms.  It also communicates between neighboring processors to
 coordinate which bonds are broken.  Moreover, if any bonds are broken,
 neighbor lists must be immediately updated on the same timestep.  This
-is to insure that any pairwise interactions that should be turned "on"
+is to insure that any pairwise interactions that should be turned &#8220;on&#8221;
 due to a bond breaking, because they are no longer excluded by the
 presence of the bond and the settings of the
-<A HREF = "special_bonds.html">special_bonds</A> command, will be immediately
+<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command, will be immediately
 recognized.  All of these operations increase the cost of a timestep.
-Thus you should be cautious about invoking this fix too frequently.
-</P>
-<P>You can dump out snapshots of the current bond topology via the <A HREF = "dump.html">dump
-local</A> command.
-</P>
-<P>IMPORTANT NOTE: Breaking a bond typically alters the energy of a
+Thus you should be cautious about invoking this fix too frequently.</p>
+<p>You can dump out snapshots of the current bond topology via the <a class="reference internal" href="dump.html"><em>dump local</em></a> command.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Breaking a bond typically alters the energy of a
 system.  You should be careful not to choose bond breaking criteria
 that induce a dramatic change in energy.  For example, if you define a
 very stiff harmonic bond and break it when 2 atoms are separated by a
 distance far from the equilibribum bond length, then the 2 atoms will
 be dramatically released when the bond is broken.  More generally, you
 may need to thermostat your system to compensate for energy changes
-resulting from broken bonds (and angles, dihedrals, impropers).
-</P>
-<HR>
+resulting from broken bonds (and angles, dihedrals, impropers).</p>
+</div>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+are relevant to this fix.</p>
+<p>This fix computes two statistics which it stores in a global vector of
+length 2, which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The vector values calculated
+by this fix are &#8220;intensive&#8221;.</p>
+<p>These are the 2 quantities:</p>
+<ul class="simple">
+<li><ol class="first arabic">
+<li># of bonds broken on the most recent breakage timestep</li>
+</ol>
+</li>
+<li><ol class="first arabic" start="2">
+<li>cummulative # of bonds broken</li>
+</ol>
+</li>
+</ul>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the MC package.  It is only enabled if LAMMPS was
+built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_bond_create.html"><em>fix bond/create</em></a>, <a class="reference internal" href="fix_bond_swap.html"><em>fix bond/swap</em></a>, <a class="reference internal" href="dump.html"><em>dump local</em></a>,
+<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are prob = 1.0.</p>
+</div>
+</div>
 
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
-are relevant to this fix. 
-</P>
-<P>This fix computes two statistics which it stores in a global vector of
-length 2, which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  The vector values calculated
-by this fix are "intensive".
-</P>
-<P>These are the 2 quantities:
-</P>
-<UL><LI>(1) # of bonds broken on the most recent breakage timestep
-<LI>(2) cummulative # of bonds broken 
-</UL>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the MC package.  It is only enabled if LAMMPS was
-built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_bond_create.html">fix bond/create</A>, <A HREF = "fix_bond_swap.html">fix
-bond/swap</A>, <A HREF = "dump.html">dump local</A>,
-<A HREF = "special_bonds.html">special_bonds</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are prob = 1.0.
-</P>
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-
-
-<HR>
-
-<H3>fix bond/create command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID bond/create Nevery itype jtype Rmin bondtype keyword values ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>bond/create = style name of this fix command 
-
-<LI>Nevery = attempt bond creation every this many steps 
-
-<LI>itype,jtype = atoms of itype can bond to atoms of jtype 
-
-<LI>Rmin = 2 atoms separated by less than Rmin can bond (distance units) 
-
-<LI>bondtype = type of created bonds 
-
-<LI>zero or more keyword/value pairs may be appended to args 
-
-<LI>keyword = <I>iparam</I> or <I>jparam</I> or <I>prob</I> or <I>atype</I> or <I>dtype</I> or <I>itype</I> 
-
-<PRE>  <I>iparam</I> values = maxbond, newtype
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix bond/create command</li>
+      <li class="wy-breadcrumbs-aside">
+        
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+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
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+  <hr/>
+  
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+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-bond-create-command">
+<span id="index-0"></span><h1>fix bond/create command<a class="headerlink" href="#fix-bond-create-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID bond/create Nevery itype jtype Rmin bondtype keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>bond/create = style name of this fix command</li>
+<li>Nevery = attempt bond creation every this many steps</li>
+<li>itype,jtype = atoms of itype can bond to atoms of jtype</li>
+<li>Rmin = 2 atoms separated by less than Rmin can bond (distance units)</li>
+<li>bondtype = type of created bonds</li>
+<li>zero or more keyword/value pairs may be appended to args</li>
+<li>keyword = <em>iparam</em> or <em>jparam</em> or <em>prob</em> or <em>atype</em> or <em>dtype</em> or <em>itype</em></li>
+</ul>
+<pre class="literal-block">
+<em>iparam</em> values = maxbond, newtype
     maxbond = max # of bonds of bondtype the itype atom can have
     newtype = change the itype atom to this type when maxbonds exist
-  <I>jparam</I> values = maxbond, newtype
+  <em>jparam</em> values = maxbond, newtype
     maxbond = max # of bonds of bondtype the jtype atom can have
     newtype = change the jtype atom to this type when maxbonds exist
-  <I>prob</I> values = fraction seed
+  <em>prob</em> values = fraction seed
     fraction = create a bond with this probability if otherwise eligible
     seed = random number seed (positive integer)
-  <I>atype</I> value = angletype
+  <em>atype</em> value = angletype
     angletype = type of created angles
-  <I>dtype</I> value = dihedraltype
+  <em>dtype</em> value = dihedraltype
     dihedraltype = type of created dihedrals
-  <I>itype</I> value = impropertype
-    impropertype = type of created impropers 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 5 all bond/create 10 1 2 0.8 1
+  <em>itype</em> value = impropertype
+    impropertype = type of created impropers
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 5 all bond/create 10 1 2 0.8 1
 fix 5 all bond/create 1 3 3 0.8 1 prob 0.5 85784 iparam 2 3
-fix 5 all bond/create 1 3 3 0.8 1 prob 0.5 85784 iparam 2 3 atype 1 dtype 2 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Create bonds between pairs of atoms as a simulation runs according to
+fix 5 all bond/create 1 3 3 0.8 1 prob 0.5 85784 iparam 2 3 atype 1 dtype 2
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Create bonds between pairs of atoms as a simulation runs according to
 specified criteria.  This can be used to model cross-linking of
 polymers, the formation of a percolation network, etc.  In this
 context, a bond means an interaction between a pair of atoms computed
-by the <A HREF = "bond_style.html">bond_style</A> command.  Once the bond is created
+by the <a class="reference internal" href="bond_style.html"><em>bond_style</em></a> command.  Once the bond is created
 it will be permanently in place.  Optionally, the creation of a bond
 can also create angle, dihedral, and improper interactions that bond
-is part of.  See the discussion of the <I>atype</I>, <I>dtype</I>, and <I>itype</I>
-keywords below.
-</P>
-<P>This is different than a <A HREF = "pair_style.html">pairwise</A> bond-order
+is part of.  See the discussion of the <em>atype</em>, <em>dtype</em>, and <em>itype</em>
+keywords below.</p>
+<p>This is different than a <a class="reference internal" href="pair_style.html"><em>pairwise</em></a> bond-order
 potential such as Tersoff or AIREBO which infers bonds and many-body
 interactions based on the current geometry of a small cluster of atoms
 and effectively creates and destroys bonds and higher-order many-body
-interactions from timestep to timestep as atoms move.
-</P>
-<P>A check for possible new bonds is performed every <I>Nevery</I> timesteps.
-If two atoms I,J are within a distance <I>Rmin</I> of each other, if I is
-of atom type <I>itype</I>, if J is of atom type <I>jtype</I>, if both I and J
+interactions from timestep to timestep as atoms move.</p>
+<p>A check for possible new bonds is performed every <em>Nevery</em> timesteps.
+If two atoms I,J are within a distance <em>Rmin</em> of each other, if I is
+of atom type <em>itype</em>, if J is of atom type <em>jtype</em>, if both I and J
 are in the specified fix group, if a bond does not already exist
-between I and J, and if both I and J meet their respective <I>maxbond</I>
-requirement (explained below), then I,J is labeled as a "possible"
-bond pair.
-</P>
-<P>If several atoms are close to an atom, it may have multiple possible
+between I and J, and if both I and J meet their respective <em>maxbond</em>
+requirement (explained below), then I,J is labeled as a &#8220;possible&#8221;
+bond pair.</p>
+<p>If several atoms are close to an atom, it may have multiple possible
 bond partners.  Every atom checks its list of possible bond partners
-and labels the closest such partner as its "sole" bond partner.  After
+and labels the closest such partner as its &#8220;sole&#8221; bond partner.  After
 this is done, if atom I has atom J as its sole partner, and atom J has
-atom I as its sole partner, then the I,J bond is "eligible" to be
-formed.
-</P>
-<P>Note that these rules mean an atom will only be part of at most one
+atom I as its sole partner, then the I,J bond is &#8220;eligible&#8221; to be
+formed.</p>
+<p>Note that these rules mean an atom will only be part of at most one
 created bond on a given timestep.  It also means that if atom I
 chooses atom J as its sole partner, but atom J chooses atom K is its
-sole partner (due to Rjk < Rij), then this means atom I will not form
-a bond on this timestep, even if it has other possible bond partners.
-</P>
-<P>It is permissible to have <I>itype</I> = <I>jtype</I>.  <I>Rmin</I> must be <= the
-pairwise cutoff distance between <I>itype</I> and <I>jtype</I> atoms, as defined
-by the <A HREF = "pair_style.html">pair_style</A> command.
-</P>
-<P>The <I>iparam</I> and <I>jparam</I> keywords can be used to limit the bonding
+sole partner (due to Rjk &lt; Rij), then this means atom I will not form
+a bond on this timestep, even if it has other possible bond partners.</p>
+<p>It is permissible to have <em>itype</em> = <em>jtype</em>.  <em>Rmin</em> must be &lt;= the
+pairwise cutoff distance between <em>itype</em> and <em>jtype</em> atoms, as defined
+by the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> command.</p>
+<p>The <em>iparam</em> and <em>jparam</em> keywords can be used to limit the bonding
 functionality of the participating atoms.  Each atom keeps track of
-how many bonds of <I>bondtype</I> it already has.  If atom I of
-itype already has <I>maxbond</I> bonds (as set by the <I>iparam</I>
+how many bonds of <em>bondtype</em> it already has.  If atom I of
+itype already has <em>maxbond</em> bonds (as set by the <em>iparam</em>
 keyword), then it will not form any more.  Likewise for atom J.  If
-<I>maxbond</I> is set to 0, then there is no limit on the number of bonds
-that can be formed with that atom.
-</P>
-<P>The <I>newtype</I> value for <I>iparam</I> and <I>jparam</I> can be used to change
-the atom type of atom I or J when it reaches <I>maxbond</I> number of bonds
-of type <I>bondtype</I>.  This means it can now interact in a pairwise
+<em>maxbond</em> is set to 0, then there is no limit on the number of bonds
+that can be formed with that atom.</p>
+<p>The <em>newtype</em> value for <em>iparam</em> and <em>jparam</em> can be used to change
+the atom type of atom I or J when it reaches <em>maxbond</em> number of bonds
+of type <em>bondtype</em>.  This means it can now interact in a pairwise
 fashion with other atoms in a different way by specifying different
-<A HREF = "pair_coeff.html">pair_coeff</A> coefficients.  If you do not wish the
-atom type to change, simply specify <I>newtype</I> as <I>itype</I> or <I>jtype</I>.
-</P>
-<P>The <I>prob</I> keyword can also effect whether an eligible bond is
-actually created.  The <I>fraction</I> setting must be a value between 0.0
+<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> coefficients.  If you do not wish the
+atom type to change, simply specify <em>newtype</em> as <em>itype</em> or <em>jtype</em>.</p>
+<p>The <em>prob</em> keyword can also effect whether an eligible bond is
+actually created.  The <em>fraction</em> setting must be a value between 0.0
 and 1.0.  A uniform random number between 0.0 and 1.0 is generated and
-the eligible bond is only created if the random number < fraction.
-</P>
-<P>Any bond that is created is assigned a bond type of <I>bondtype</I>
-</P>
-<P>When a bond is created, data structures within LAMMPS that store bond
+the eligible bond is only created if the random number &lt; fraction.</p>
+<p>Any bond that is created is assigned a bond type of <em>bondtype</em></p>
+<p>When a bond is created, data structures within LAMMPS that store bond
 topology are updated to reflect the creation.  If the bond is part of
 new 3-body (angle) or 4-body (dihedral, improper) interactions, you
 can choose to create new angles, dihedrals, impropers as well, using
-the <I>atype</I>, <I>dtype</I>, and <I>itype</I> keywords.  All of these changes
+the <em>atype</em>, <em>dtype</em>, and <em>itype</em> keywords.  All of these changes
 typically affect pairwise interactions between atoms that are now part
-of new bonds, angles, etc.
-</P>
-<P>IMPORTANT NOTE: One data structure that is not updated when a bond
+of new bonds, angles, etc.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">One data structure that is not updated when a bond
 breaks are the molecule IDs stored by each atom.  Even though two
 molecules become one moleclue due to the created bond, all atoms in
-the new moleclue retain their original molecule IDs.
-</P>
-<P>If the <I>atype</I> keyword is used and if an angle potential is defined
-via the <A HREF = "angle.html">angle_style</A> command, then any new 3-body
+the new moleclue retain their original molecule IDs.</p>
+</div>
+<p>If the <em>atype</em> keyword is used and if an angle potential is defined
+via the <code class="xref doc docutils literal"><span class="pre">angle_style</span></code> command, then any new 3-body
 interactions inferred by the creation of a bond will create new angles
-of type <I>angletype</I>, with parameters assigned by the corresponding
-<A HREF = "angle_coeff.html">angle_coeff</A> command.  Likewise, the <I>dtype</I> and
-<I>itype</I> keywords will create new dihedrals and impropers of type
-<I>dihedraltype</I> and <I>impropertype</I>.
-</P>
-<P>IMPORTANT NOTE: To create a new bond, the internal LAMMPS data
+of type <em>angletype</em>, with parameters assigned by the corresponding
+<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command.  Likewise, the <em>dtype</em> and
+<em>itype</em> keywords will create new dihedrals and impropers of type
+<em>dihedraltype</em> and <em>impropertype</em>.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">To create a new bond, the internal LAMMPS data
 structures that store this information must have space for it.  When
 LAMMPS is initialized from a data file, the list of bonds is scanned
 and the maximum number of bonds per atom is tallied.  If some atom
 will acquire more bonds than this limit as this fix operates, then the
-"extra bond per atom" parameter must be set to allow for it.  Ditto
-for "extra angle per atom", "extra dihedral per atom", and "extra
-improper per atom" if angles, dihedrals, or impropers are being added
-when bonds are created.  See the <A HREF = "read_data.html">read_data</A> or
-<A HREF = "create_box.html">create_box</A> command for more details.  Note that a
+&#8220;extra bond per atom&#8221; parameter must be set to allow for it.  Ditto
+for &#8220;extra angle per atom&#8221;, &#8220;extra dihedral per atom&#8221;, and &#8220;extra
+improper per atom&#8221; if angles, dihedrals, or impropers are being added
+when bonds are created.  See the <a class="reference internal" href="read_data.html"><em>read_data</em></a> or
+<a class="reference internal" href="create_box.html"><em>create_box</em></a> command for more details.  Note that a
 data file with no atoms can be used if you wish to add unbonded atoms
-via the <A HREF = "create_atoms.html">create atoms</A> command, e.g. for a
-percolation simulation.
-</P>
-<P>IMPORTANT NOTE: LAMMPS stores and maintains a data structure with a
+via the <a class="reference internal" href="create_atoms.html"><em>create atoms</em></a> command, e.g. for a
+percolation simulation.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">LAMMPS stores and maintains a data structure with a
 list of the 1st, 2nd, and 3rd neighbors of each atom (within the bond
 topology of the system) for use in weighting pairwise interactions for
 bonded atoms.  Note that adding a single bond always adds a new 1st
-neighbor but may also induce *many* new 2nd and 3rd neighbors,
-depending on the molecular topology of your system.  The "extra
-special per atom" parameter must typically be set to allow for the new
+neighbor but may also induce <em>many</em> new 2nd and 3rd neighbors,
+depending on the molecular topology of your system.  The &#8220;extra
+special per atom&#8221; parameter must typically be set to allow for the new
 maximum total size (1st + 2nd + 3rd neighbors) of this per-atom list.
-There are 3 ways to do this.  See the <A HREF = "read_data.html">read_data</A> or
-<A HREF = "create_box.html">create_box</A> or "special_bonds extra" commands for
-details.
-</P>
-<P>IMPORTANT NOTE: Even if you do not use the <I>atype</I>, <I>dtype</I>, or
-<I>itype</I> keywords, the list of topological neighbors is updated for
+There are 3 ways to do this.  See the <a class="reference internal" href="read_data.html"><em>read_data</em></a> or
+<a class="reference internal" href="create_box.html"><em>create_box</em></a> or &#8220;special_bonds extra&#8221; commands for
+details.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Even if you do not use the <em>atype</em>, <em>dtype</em>, or
+<em>itype</em> keywords, the list of topological neighbors is updated for
 atoms affected by the new bond.  This in turn affects which neighbors
 are considered for pairwise interactions, using the weighting rules
-set by the <A HREF = "special_bonds.html">special_bonds</A> command.  Consider a new
+set by the <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command.  Consider a new
 bond created between atoms I,J.  If J has a bonded neighbor K, then K
-becomes a 2nd neighbor of I.  Even if the <I>atype</I> keyword is not used
+becomes a 2nd neighbor of I.  Even if the <em>atype</em> keyword is not used
 to create angle I-J-K, the pairwise interaction between I and K will
 be potentially turned off or weighted by the 1-3 weighting specified
-by the <A HREF = "special_bonds.html">special_bonds</A> command.  This is the case
-even if the "angle yes" option was used with that command.  The same
-is true for 3rd neighbors (1-4 interactions), the <I>dtype</I> keyword, and
-the "dihedral yes" option used with the
-<A HREF = "special_bonds.html">special_bonds</A> command.
-</P>
-<P>Note that even if your simulation starts with no bonds, you must
-define a <A HREF = "bond_style.html">bond_style</A> and use the
-<A HREF = "bond_coeff.html">bond_coeff</A> command to specify coefficients for the
-<I>bondtype</I>.  Similarly, if new atom types are specified by the
-<I>iparam</I> or <I>jparam</I> keywords, they must be within the range of atom
+by the <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command.  This is the case
+even if the &#8220;angle yes&#8221; option was used with that command.  The same
+is true for 3rd neighbors (1-4 interactions), the <em>dtype</em> keyword, and
+the &#8220;dihedral yes&#8221; option used with the
+<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command.</p>
+</div>
+<p>Note that even if your simulation starts with no bonds, you must
+define a <a class="reference internal" href="bond_style.html"><em>bond_style</em></a> and use the
+<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command to specify coefficients for the
+<em>bondtype</em>.  Similarly, if new atom types are specified by the
+<em>iparam</em> or <em>jparam</em> keywords, they must be within the range of atom
 types allowed by the simulation and pairwise coefficients must be
-specified for the new types.
-</P>
-<P>Computationally, each timestep this fix operates, it loops over
+specified for the new types.</p>
+<p>Computationally, each timestep this fix operates, it loops over
 neighbor lists and computes distances between pairs of atoms in the
 list.  It also communicates between neighboring processors to
 coordinate which bonds are created.  Moreover, if any bonds are
 created, neighbor lists must be immediately updated on the same
 timestep.  This is to insure that any pairwise interactions that
-should be turned "off" due to a bond creation, because they are now
+should be turned &#8220;off&#8221; due to a bond creation, because they are now
 excluded by the presence of the bond and the settings of the
-<A HREF = "special_bonds.html">special_bonds</A> command, will be immediately
+<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command, will be immediately
 recognized.  All of these operations increase the cost of a timestep.
-Thus you should be cautious about invoking this fix too frequently.
-</P>
-<P>You can dump out snapshots of the current bond topology via the <A HREF = "dump.html">dump
-local</A> command.
-</P>
-<P>IMPORTANT NOTE: Creating a bond typically alters the energy of a
+Thus you should be cautious about invoking this fix too frequently.</p>
+<p>You can dump out snapshots of the current bond topology via the <a class="reference internal" href="dump.html"><em>dump local</em></a> command.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Creating a bond typically alters the energy of a
 system.  You should be careful not to choose bond creation criteria
 that induce a dramatic change in energy.  For example, if you define a
 very stiff harmonic bond and create it when 2 atoms are separated by a
 distance far from the equilibribum bond length, then the 2 atoms will
 oscillate dramatically when the bond is formed.  More generally, you
 may need to thermostat your system to compensate for energy changes
-resulting from created bonds (and angles, dihedrals, impropers).
-</P>
-<HR>
+resulting from created bonds (and angles, dihedrals, impropers).</p>
+</div>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+are relevant to this fix.</p>
+<p>This fix computes two statistics which it stores in a global vector of
+length 2, which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The vector values calculated
+by this fix are &#8220;intensive&#8221;.</p>
+<p>These are the 2 quantities:</p>
+<ul class="simple">
+<li><ol class="first arabic">
+<li># of bonds created on the most recent creation timestep</li>
+</ol>
+</li>
+<li><ol class="first arabic" start="2">
+<li>cummulative # of bonds created</li>
+</ol>
+</li>
+</ul>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the MC package.  It is only enabled if LAMMPS was
+built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_bond_break.html"><em>fix bond/break</em></a>, <a class="reference internal" href="fix_bond_swap.html"><em>fix bond/swap</em></a>, <a class="reference internal" href="dump.html"><em>dump local</em></a>,
+<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are iparam = (0,itype), jparam = (0,jtype), and
+prob = 1.0.</p>
+</div>
+</div>
 
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
-are relevant to this fix. 
-</P>
-<P>This fix computes two statistics which it stores in a global vector of
-length 2, which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  The vector values calculated
-by this fix are "intensive".
-</P>
-<P>These are the 2 quantities:
-</P>
-<UL><LI>(1) # of bonds created on the most recent creation timestep
-<LI>(2) cummulative # of bonds created 
-</UL>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the MC package.  It is only enabled if LAMMPS was
-built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_bond_break.html">fix bond/break</A>, <A HREF = "fix_bond_swap.html">fix
-bond/swap</A>, <A HREF = "dump.html">dump local</A>,
-<A HREF = "special_bonds.html">special_bonds</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are iparam = (0,itype), jparam = (0,jtype), and
-prob = 1.0.
-</P>
-</HTML>
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diff --git a/doc/fix_bond_swap.html b/doc/fix_bond_swap.html
index fbf2288613..d97fca06aa 100644
--- a/doc/fix_bond_swap.html
+++ b/doc/fix_bond_swap.html
@@ -1,34 +1,154 @@
-<HTML>
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-
-
-<HR>
-
-<H3>fix bond/swap command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID bond/swap Nevery fraction cutoff seed 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>bond/swap = style name of this fix command
-<LI>Nevery = attempt bond swapping every this many steps
-<LI>fraction = fraction of group atoms to consider for swapping
-<LI>cutoff = distance at which swapping will be considered (distance units)
-<LI>seed = random # seed (positive integer) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all bond/swap 50 0.5 1.3 598934 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>In a simulation of polymer chains, this command attempts to swap bonds
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix bond/swap command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-bond-swap-command">
+<span id="index-0"></span><h1>fix bond/swap command<a class="headerlink" href="#fix-bond-swap-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID bond/swap Nevery fraction cutoff seed
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>bond/swap = style name of this fix command</li>
+<li>Nevery = attempt bond swapping every this many steps</li>
+<li>fraction = fraction of group atoms to consider for swapping</li>
+<li>cutoff = distance at which swapping will be considered (distance units)</li>
+<li>seed = random # seed (positive integer)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all bond/swap 50 0.5 1.3 598934
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>In a simulation of polymer chains, this command attempts to swap bonds
 between two different chains, effectively grafting the end of one
 chain onto another chain and vice versa.  This is done via Monte Carlo
 rules using the Boltzmann acceptance criterion.  The purpose is to
@@ -37,54 +157,47 @@ alone would do it, by enabling instantaneous large conformational
 changes in a dense polymer melt.  The polymer chains should thus more
 rapidly converge to the proper end-to-end distances and radii of
 gyration.  It is designed for use with systems of
-<A HREF = "bond_fene.html">FENE</A> or <A HREF = "bond_harmonic.html">harmonic</A> bead-spring
+<a class="reference internal" href="bond_fene.html"><em>FENE</em></a> or <a class="reference internal" href="bond_harmonic.html"><em>harmonic</em></a> bead-spring
 polymer chains where each polymer is a linear chain of monomers, but
 LAMMPS does not enforce this requirement, i.e. any
-<A HREF = "bond_style.html">bond_style</A> can be used.
-</P>
-<P>A schematic of the kinds of bond swaps that can occur is shown here:
-</P>
-<CENTER><IMG SRC = "JPG/bondswap.jpg">
-</CENTER>
-<P>On the left, the red and blue chains have two monomers A1 and B1 close
+<a class="reference internal" href="bond_style.html"><em>bond_style</em></a> can be used.</p>
+<p>A schematic of the kinds of bond swaps that can occur is shown here:</p>
+<img alt="_images/bondswap.jpg" class="align-center" src="_images/bondswap.jpg" />
+<p>On the left, the red and blue chains have two monomers A1 and B1 close
 to each other, which are currently bonded to monomers A2 and B2
 respectively within their own chains.  The bond swap operation will
 attempt to delete the A1-A2 and B1-B2 bonds and replace them with
 A1-B2 and B1-A2 bonds.  If the swap is energetically favorable, the
 two chains on the right are the result and each polymer chain has
 undergone a dramatic conformational change.  This reference,
-<A HREF = "#Sides">(Sides)</A> provides more details on how the algorithm works and
-its application:
-</P>
-<P>The bond swapping operation is invoked every <I>Nevery</I> timesteps.  If
+<a class="reference internal" href="#sides"><span>(Sides)</span></a> provides more details on how the algorithm works and
+its application:</p>
+<p>The bond swapping operation is invoked every <em>Nevery</em> timesteps.  If
 any bond is swapped, a re-build of the neighbor lists is triggered,
 since a swap alters the list of which neighbors are considered for
 pairwise interaction.  At each invocation, each processor considers a
-random specified <I>fraction</I> of its atoms as potential swapping
-monomers for this timestep.  Choosing a small <I>fraction</I> value can
+random specified <em>fraction</em> of its atoms as potential swapping
+monomers for this timestep.  Choosing a small <em>fraction</em> value can
 reduce the likelihood of a reverse swap occurring soon after an
-initial swap.
-</P>
-<P>For each monomer A1, its neighbors are examined to find a possible B1
+initial swap.</p>
+<p>For each monomer A1, its neighbors are examined to find a possible B1
 monomer.  Both A1 and B1 must be in the fix group, their separation
-must be less than the specified <I>cutoff</I>, and the molecule IDs of A1
+must be less than the specified <em>cutoff</em>, and the molecule IDs of A1
 and B1 must be the same (see below).  If a suitable partner is found,
 the energy change due to swapping the 2 bonds is computed.  This
 includes changes in pairwise, bond, and angle energies due to the
 altered connectivity of the 2 chains.  Dihedral and improper
-interactions are not allowed to be defined when this fix is used.
-</P>
-<P>If the energy decreases due to the swap operation, the bond swap is
+interactions are not allowed to be defined when this fix is used.</p>
+<p>If the energy decreases due to the swap operation, the bond swap is
 accepted.  If the energy increases it is accepted with probability
 exp(-delta/kT) where delta is the increase in energy, k is the
 Boltzmann constant, and T is the current temperature of the system.
 Whether the swap is accepted or rejected, no other swaps are attempted
-by this processor on this timestep.
-</P>
-<P>The criterion for matching molecule IDs is how bond swaps performed by
+by this processor on this timestep.</p>
+<p>The criterion for matching molecule IDs is how bond swaps performed by
 this fix conserve chain length.  To use this features you must setup
 the molecule IDs for your polymer chains in a certain way, typically
-in the data file, read by the <A HREF = "read_data.html">read_data</A> comand.
+in the data file, read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> comand.
 Consider a system of 6-mer chains.  You have 2 choices.  If the
 molecule IDs for monomers on each chain are set to 1,2,3,4,5,6 then
 swaps will conserve chain length.  For a particular momoner there will
@@ -94,106 +207,153 @@ partner.  If the molecule IDs for monomers on each chain are set to
 able to occur at either end of a chain.  Thus for a particular monomer
 there will be 2 possible swap partners on another chain.  In this
 scenario, swaps can also occur within a single chain, i.e. the two
-ends of a chain swap with each other.
-</P>
-<P>IMPORTANT NOTE: If your simulation uses molecule IDs in the usual way,
+ends of a chain swap with each other.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If your simulation uses molecule IDs in the usual way,
 where all monomers on a single chain are assigned the same ID
 (different for each chain), then swaps will only occur within the same
 chain.  If you assign the same molecule ID to all monomers in all
 chains then inter-chain swaps will occur, but they will not conserve
 chain length.  Neither of these scenarios is probably what you want
-for this fix.
-</P>
-<P>IMPORTANT NOTE: When a bond swap occurs the image flags of monomers in
+for this fix.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">When a bond swap occurs the image flags of monomers in
 the new polymer chains can become inconsistent.  See the
-<A HREF = "dump.html">dump</A> command for a discussion of image flags.  This is not
+<a class="reference internal" href="dump.html"><em>dump</em></a> command for a discussion of image flags.  This is not
 an issue for running dynamics, but can affect calculation of some
 diagnostic quantities or the printing of unwrapped coordinates to a
-dump file.
-</P>
-<HR>
-
-<P>This fix computes a temperature each time it is invoked for use by the
+dump file.</p>
+</div>
+<hr class="docutils" />
+<p>This fix computes a temperature each time it is invoked for use by the
 Boltzmann criterion.  To do this, the fix creates its own compute of
-style <I>temp</I>, as if this command had been issued:
-</P>
-<PRE>compute fix-ID_temp all temp 
-</PRE>
-<P>See the <A HREF = "compute_temp.html">compute temp</A> command for details.  Note
-that the ID of the new compute is the fix-ID with underscore + "temp"
-appended and the group for the new compute is "all", so that the
-temperature of the entire system is used.
-</P>
-<P>Note that this is NOT the compute used by thermodynamic output (see
-the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>.
-This means you can change the attributes of this fix's temperature
+style <em>temp</em>, as if this command had been issued:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp all temp
+</pre></div>
+</div>
+<p>See the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> command for details.  Note
+that the ID of the new compute is the fix-ID with underscore + &#8220;temp&#8221;
+appended and the group for the new compute is &#8220;all&#8221;, so that the
+temperature of the entire system is used.</p>
+<p>Note that this is NOT the compute used by thermodynamic output (see
+the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>.
+This means you can change the attributes of this fix&#8217;s temperature
 (e.g. its degrees-of-freedom) via the
-<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
-during thermodyanmic output via the <A HREF = "thermo_style.html">thermo_style
-custom</A> command using the appropriate compute-ID.
-It also means that changing attributes of <I>thermo_temp</I> will have no
-effect on this fix.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, thermo output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  Because the state of the random number generator
-is not saved in restart files, this means you cannot do "exact"
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
+during thermodyanmic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
+It also means that changing attributes of <em>thermo_temp</em> will have no
+effect on this fix.</p>
+<hr class="docutils" />
+<p><strong>Restart, fix_modify, thermo output, run start/stop, minimize info:</strong></p>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Because the state of the random number generator
+is not saved in restart files, this means you cannot do &#8220;exact&#8221;
 restarts with this fix, where the simulation continues on the same as
 if no restart had taken place.  However, in a statistical sense, a
 restarted simulation should produce the same behavior.  Also note that
 each processor generates possible swaps independently of other
 processors.  Thus if you repeat the same simulation on a different number
-of processors, the specific swaps performed will be different.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
-fix.  You can use it to assign a <A HREF = "compute.html">compute</A> you have
+of processors, the specific swaps performed will be different.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> option is supported by this
+fix.  You can use it to assign a <a class="reference internal" href="compute.html"><em>compute</em></a> you have
 defined to this fix which will be used to compute the temperature for
-the Boltzmann criterion.
-</P>
-<P>This fix computes two statistical quantities as a global 2-vector of
-output, which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  The first component of the
+the Boltzmann criterion.</p>
+<p>This fix computes two statistical quantities as a global 2-vector of
+output, which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The first component of the
 vector is the cummulative number of swaps performed by all processors.
 The second component of the vector is the cummulative number of swaps
-attempted (whether accepted or rejected).  Note that a swap "attempt"
+attempted (whether accepted or rejected).  Note that a swap &#8220;attempt&#8221;
 only occurs when swap partners meeting the criteria described above
 are found on a particular timestep.  The vector values calculated by
-this fix are "intensive".
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the MC package.  It is only enabled if LAMMPS was
-built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>The setings of the "special_bond" command must be 0,1,1 in order to
+this fix are &#8220;intensive&#8221;.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the MC package.  It is only enabled if LAMMPS was
+built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>The setings of the &#8220;special_bond&#8221; command must be 0,1,1 in order to
 use this fix, which is typical of bead-spring chains with FENE or
 harmonic bonds.  This means that pairwise interactions between bonded
 atoms are turned off, but are turned on between atoms two or three
-hops away along the chain backbone.
-</P>
-<P>Currently, energy changes in dihedral and improper interactions due to
+hops away along the chain backbone.</p>
+<p>Currently, energy changes in dihedral and improper interactions due to
 a bond swap are not considered.  Thus a simulation that uses this fix
-cannot use a dihedral or improper potential.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_atom_swap.html">fix atom/swap</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+cannot use a dihedral or improper potential.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_atom_swap.html"><em>fix atom/swap</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="sides"><strong>(Sides)</strong> Sides, Grest, Stevens, Plimpton, J Polymer Science B, 42,
+199-208 (2004).</p>
+</div>
+</div>
 
-<A NAME = "Sides"></A>
 
-<P><B>(Sides)</B> Sides, Grest, Stevens, Plimpton, J Polymer Science B, 42,
-199-208 (2004).
-</P>
-</HTML>
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diff --git a/doc/fix_box_relax.html b/doc/fix_box_relax.html
index 13af69fe32..8c7626726d 100644
--- a/doc/fix_box_relax.html
+++ b/doc/fix_box_relax.html
@@ -1,115 +1,225 @@
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-
-
-<HR>
-
-<H3>fix box/relax command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID box/relax keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>box/relax = style name of this fix command 
-
-<PRE>one or more keyword value pairs may be appended
-keyword = <I>iso</I> or <I>aniso</I> or <I>tri</I> or <I>x</I> or <I>y</I> or <I>z</I> or <I>xy</I> or <I>yz</I> or <I>xz</I> or <I>couple</I> or <I>nreset</I> or <I>vmax</I> or <I>dilate</I> or <I>scaleyz</I> or <I>scalexz</I> or <I>scalexy</I> or <I>fixedpoint</I> 
-  <I>iso</I> or <I>aniso</I> or <I>tri</I> value = Ptarget = desired pressure (pressure units)
-  <I>x</I> or <I>y</I> or <I>z</I> or <I>xy</I> or <I>yz</I> or <I>xz</I> value = Ptarget = desired pressure (pressure units)
-  <I>couple</I> = <I>none</I> or <I>xyz</I> or <I>xy</I> or <I>yz</I> or <I>xz</I>
-  <I>nreset</I> value = reset reference cell every this many minimizer iterations
-  <I>vmax</I> value = fraction = max allowed volume change in one iteration
-  <I>dilate</I> value = <I>all</I> or <I>partial</I> 
-  <I>scaleyz</I> value = <I>yes</I> or <I>no</I> = scale yz with lz
-  <I>scalexz</I> value = <I>yes</I> or <I>no</I> = scale xz with lz
-  <I>scalexy</I> value = <I>yes</I> or <I>no</I> = scale xy with ly
-  <I>fixedpoint</I> values = x y z
-    x,y,z = perform relaxation dilation/contraction around this point (distance units) 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all box/relax iso 0.0 vmax 0.001
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
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+      
+    <li>fix box/relax command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-box-relax-command">
+<span id="index-0"></span><h1>fix box/relax command<a class="headerlink" href="#fix-box-relax-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID box/relax keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>box/relax = style name of this fix command</li>
+</ul>
+<pre class="literal-block">
+one or more keyword value pairs may be appended
+keyword = <em>iso</em> or <em>aniso</em> or <em>tri</em> or <em>x</em> or <em>y</em> or <em>z</em> or <em>xy</em> or <em>yz</em> or <em>xz</em> or <em>couple</em> or <em>nreset</em> or <em>vmax</em> or <em>dilate</em> or <em>scaleyz</em> or <em>scalexz</em> or <em>scalexy</em> or <em>fixedpoint</em>
+  <em>iso</em> or <em>aniso</em> or <em>tri</em> value = Ptarget = desired pressure (pressure units)
+  <em>x</em> or <em>y</em> or <em>z</em> or <em>xy</em> or <em>yz</em> or <em>xz</em> value = Ptarget = desired pressure (pressure units)
+  <em>couple</em> = <em>none</em> or <em>xyz</em> or <em>xy</em> or <em>yz</em> or <em>xz</em>
+  <em>nreset</em> value = reset reference cell every this many minimizer iterations
+  <em>vmax</em> value = fraction = max allowed volume change in one iteration
+  <em>dilate</em> value = <em>all</em> or <em>partial</em>
+  <em>scaleyz</em> value = <em>yes</em> or <em>no</em> = scale yz with lz
+  <em>scalexz</em> value = <em>yes</em> or <em>no</em> = scale xz with lz
+  <em>scalexy</em> value = <em>yes</em> or <em>no</em> = scale xy with ly
+  <em>fixedpoint</em> values = x y z
+    x,y,z = perform relaxation dilation/contraction around this point (distance units)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all box/relax iso 0.0 vmax 0.001
 fix 2 water box/relax aniso 0.0 dilate partial
-fix 2 ice box/relax tri 0.0 couple xy nreset 100 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Apply an external pressure or stress tensor to the simulation box
-during an <A HREF = "minimize.html">energy minimization</A>.  This allows the box
+fix 2 ice box/relax tri 0.0 couple xy nreset 100
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Apply an external pressure or stress tensor to the simulation box
+during an <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.  This allows the box
 size and shape to vary during the iterations of the minimizer so that
 the final configuration will be both an energy minimum for the
 potential energy of the atoms, and the system pressure tensor will be
 close to the specified external tensor.  Conceptually, specifying a
 positive pressure is like squeezing on the simulation box; a negative
-pressure typically allows the box to expand.
-</P>
-<HR>
-
-<P>The external pressure tensor is specified using one or more of the
-<I>iso</I>, <I>aniso</I>, <I>tri</I>, <I>x</I>, <I>y</I>, <I>z</I>, <I>xy</I>, <I>xz</I>, <I>yz</I>, and <I>couple</I>
+pressure typically allows the box to expand.</p>
+<hr class="docutils" />
+<p>The external pressure tensor is specified using one or more of the
+<em>iso</em>, <em>aniso</em>, <em>tri</em>, <em>x</em>, <em>y</em>, <em>z</em>, <em>xy</em>, <em>xz</em>, <em>yz</em>, and <em>couple</em>
 keywords.  These keywords give you the ability to specify all 6
 components of an external stress tensor, and to couple various of
 these components together so that the dimensions they represent are
-varied together during the mimimization.
-</P>
-<P>Orthogonal simulation boxes have 3 adjustable dimensions (x,y,z).
+varied together during the mimimization.</p>
+<p>Orthogonal simulation boxes have 3 adjustable dimensions (x,y,z).
 Triclinic (non-orthogonal) simulation boxes have 6 adjustable
-dimensions (x,y,z,xy,xz,yz).  The <A HREF = "create_box.html">create_box</A>, <A HREF = "read_data.html">read
-data</A>, and <A HREF = "read_restart.html">read_restart</A> commands
+dimensions (x,y,z,xy,xz,yz).  The <a class="reference internal" href="create_box.html"><em>create_box</em></a>, <a class="reference internal" href="read_data.html"><em>read data</em></a>, and <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands
 specify whether the simulation box is orthogonal or non-orthogonal
-(triclinic) and explain the meaning of the xy,xz,yz tilt factors.
-</P>
-<P>The target pressures <I>Ptarget</I> for each of the 6 components of the
-stress tensor can be specified independently via the <I>x</I>, <I>y</I>, <I>z</I>,
-<I>xy</I>, <I>xz</I>, <I>yz</I> keywords, which correspond to the 6 simulation box
-dimensions.  For example, if the <I>y</I> keyword is used, the y-box length
-will change during the minimization.  If the <I>xy</I> keyword is used, the
+(triclinic) and explain the meaning of the xy,xz,yz tilt factors.</p>
+<p>The target pressures <em>Ptarget</em> for each of the 6 components of the
+stress tensor can be specified independently via the <em>x</em>, <em>y</em>, <em>z</em>,
+<em>xy</em>, <em>xz</em>, <em>yz</em> keywords, which correspond to the 6 simulation box
+dimensions.  For example, if the <em>y</em> keyword is used, the y-box length
+will change during the minimization.  If the <em>xy</em> keyword is used, the
 xy tilt factor will change.  A box dimension will not change if that
-component is not specified.
-</P>
-<P>Note that in order to use the <I>xy</I>, <I>xz</I>, or <I>yz</I> keywords, the
+component is not specified.</p>
+<p>Note that in order to use the <em>xy</em>, <em>xz</em>, or <em>yz</em> keywords, the
 simulation box must be triclinic, even if its initial tilt factors are
-0.0.
-</P>
-<P>When the size of the simulation box changes, all atoms are re-scaled
-to new positions, unless the keyword <I>dilate</I> is specified with a
-value of <I>partial</I>, in which case only the atoms in the fix group are
+0.0.</p>
+<p>When the size of the simulation box changes, all atoms are re-scaled
+to new positions, unless the keyword <em>dilate</em> is specified with a
+value of <em>partial</em>, in which case only the atoms in the fix group are
 re-scaled.  This can be useful for leaving the coordinates of atoms in
 a solid substrate unchanged and controlling the pressure of a
-surrounding fluid.
-</P>
-<P>The <I>scaleyz</I>, <I>scalexz</I>, and <I>scalexy</I> keywords control whether or
+surrounding fluid.</p>
+<p>The <em>scaleyz</em>, <em>scalexz</em>, and <em>scalexy</em> keywords control whether or
 not the corresponding tilt factors are scaled with the associated box
 dimensions when relaxing triclinic periodic cells.  The default
-values <I>yes</I> will turn on scaling, which corresponds to adjusting the
+values <em>yes</em> will turn on scaling, which corresponds to adjusting the
 linear dimensions of the cell while preserving its shape.  Choosing
-<I>no</I> ensures that the tilt factors are not scaled with the box
+<em>no</em> ensures that the tilt factors are not scaled with the box
 dimensions. See below for restrictions and default values in different
 situations. In older versions of LAMMPS, scaling of tilt factors was
 not performed. The old behavior can be recovered by setting all three
-scale keywords to <I>no</I>.
-</P>
-<P>The <I>fixedpoint</I> keyword specifies the fixed point for cell relaxation.
+scale keywords to <em>no</em>.</p>
+<p>The <em>fixedpoint</em> keyword specifies the fixed point for cell relaxation.
 By default, it is the center of the box.  Whatever point is
 chosen will not move during the simulation.  For example, if the lower
 periodic boundaries pass through (0,0,0), and this point is provided
-to <I>fixedpoint</I>, then the lower periodic boundaries will remain at
+to <em>fixedpoint</em>, then the lower periodic boundaries will remain at
 (0,0,0), while the upper periodic boundaries will move twice as
-far. In all cases, the particle positions at each iteration are 
-unaffected by the chosen value, except that all particles are 
-displaced by the same amount, different on each iteration.
-</P>
-<P>IMPORTANT NOTE: Appling an external pressure to tilt dimensions <I>xy</I>,
-<I>xz</I>, <I>yz</I> can sometimes result in arbitrarily large values of the
+far. In all cases, the particle positions at each iteration are
+unaffected by the chosen value, except that all particles are
+displaced by the same amount, different on each iteration.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Appling an external pressure to tilt dimensions <em>xy</em>,
+<em>xz</em>, <em>yz</em> can sometimes result in arbitrarily large values of the
 tilt factors, i.e. a dramatically deformed simulation box.  This
 typically indicates that there is something badly wrong with how the
 simulation was constructed.  The two most common sources of this error
@@ -119,132 +229,118 @@ solid.  In either case the minimization may converge to a bogus
 conformation or not converge at all.  Also note that if the box shape
 tilts to an extreme shape, LAMMPS will run less efficiently, due to
 the large volume of communication needed to acquire ghost atoms around
-a processor's irregular-shaped sub-domain.  For extreme values of
-tilt, LAMMPS may also lose atoms and generate an error.
-</P>
-<P>IMPORTANT NOTE: Performing a minimization with this fix is not a
+a processor&#8217;s irregular-shaped sub-domain.  For extreme values of
+tilt, LAMMPS may also lose atoms and generate an error.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Performing a minimization with this fix is not a
 mathematically well-defined minimization problem.  This is because the
 objective function being minimized changes if the box size/shape
-changes.  In practice this means the minimizer can get "stuck" before
+changes.  In practice this means the minimizer can get &#8220;stuck&#8221; before
 you have reached the desired tolerance.  The solution to this is to
 restart the minmizer from the new adjusted box size/shape, since that
 creates a new objective function valid for the new box size/shape.
 Repeat as necessary until the box size/shape has reached its new
-equilibrium.
-</P>
-<HR>
-
-<HR>
-
-<HR>
-
-<P>The <I>couple</I> keyword allows two or three of the diagonal components of
-the pressure tensor to be "coupled" together.  The value specified
-with the keyword determines which are coupled.  For example, <I>xz</I>
-means the <I>Pxx</I> and <I>Pzz</I> components of the stress tensor are coupled.
-<I>Xyz</I> means all 3 diagonal components are coupled.  Coupling means two
+equilibrium.</p>
+</div>
+<hr class="docutils" />
+<p>The <em>couple</em> keyword allows two or three of the diagonal components of
+the pressure tensor to be &#8220;coupled&#8221; together.  The value specified
+with the keyword determines which are coupled.  For example, <em>xz</em>
+means the <em>Pxx</em> and <em>Pzz</em> components of the stress tensor are coupled.
+<em>Xyz</em> means all 3 diagonal components are coupled.  Coupling means two
 things: the instantaneous stress will be computed as an average of the
 corresponding diagonal components, and the coupled box dimensions will
 be changed together in lockstep, meaning coupled dimensions will be
 dilated or contracted by the same percentage every timestep.  The
-<I>Ptarget</I> values for any coupled dimensions must be identical.
-<I>Couple xyz</I> can be used for a 2d simulation; the <I>z</I> dimension is
-simply ignored.
-</P>
-<HR>
-
-<P>The <I>iso</I>, <I>aniso</I>, and <I>tri</I> keywords are simply shortcuts that are
-equivalent to specifying several other keywords together.
-</P>
-<P>The keyword <I>iso</I> means couple all 3 diagonal components together when
+<em>Ptarget</em> values for any coupled dimensions must be identical.
+<em>Couple xyz</em> can be used for a 2d simulation; the <em>z</em> dimension is
+simply ignored.</p>
+<hr class="docutils" />
+<p>The <em>iso</em>, <em>aniso</em>, and <em>tri</em> keywords are simply shortcuts that are
+equivalent to specifying several other keywords together.</p>
+<p>The keyword <em>iso</em> means couple all 3 diagonal components together when
 pressure is computed (hydrostatic pressure), and dilate/contract the
-dimensions together.  Using "iso Ptarget" is the same as specifying
-these 4 keywords:
-</P>
-<PRE>x Ptarget
+dimensions together.  Using &#8220;iso Ptarget&#8221; is the same as specifying
+these 4 keywords:</p>
+<div class="highlight-python"><div class="highlight"><pre>x Ptarget
 y Ptarget
 z Ptarget
-couple xyz 
-</PRE>
-<P>The keyword <I>aniso</I> means <I>x</I>, <I>y</I>, and <I>z</I> dimensions are controlled
-independently using the <I>Pxx</I>, <I>Pyy</I>, and <I>Pzz</I> components of the
+couple xyz
+</pre></div>
+</div>
+<p>The keyword <em>aniso</em> means <em>x</em>, <em>y</em>, and <em>z</em> dimensions are controlled
+independently using the <em>Pxx</em>, <em>Pyy</em>, and <em>Pzz</em> components of the
 stress tensor as the driving forces, and the specified scalar external
-pressure.  Using "aniso Ptarget" is the same as specifying these 4
-keywords:
-</P>
-<PRE>x Ptarget
+pressure.  Using &#8220;aniso Ptarget&#8221; is the same as specifying these 4
+keywords:</p>
+<div class="highlight-python"><div class="highlight"><pre>x Ptarget
 y Ptarget
 z Ptarget
-couple none 
-</PRE>
-<P>The keyword <I>tri</I> means <I>x</I>, <I>y</I>, <I>z</I>, <I>xy</I>, <I>xz</I>, and <I>yz</I> dimensions
+couple none
+</pre></div>
+</div>
+<p>The keyword <em>tri</em> means <em>x</em>, <em>y</em>, <em>z</em>, <em>xy</em>, <em>xz</em>, and <em>yz</em> dimensions
 are controlled independently using their individual stress components
 as the driving forces, and the specified scalar pressure as the
-external normal stress.  Using "tri Ptarget" is the same as specifying
-these 7 keywords:
-</P>
-<PRE>x Ptarget
+external normal stress.  Using &#8220;tri Ptarget&#8221; is the same as specifying
+these 7 keywords:</p>
+<div class="highlight-python"><div class="highlight"><pre>x Ptarget
 y Ptarget
 z Ptarget
-xy 0.0 
-yz 0.0 
-xz 0.0 
-couple none 
-</PRE>
-<HR>
-
-<P>The <I>vmax</I> keyword can be used to limit the fractional change in the
+xy 0.0
+yz 0.0
+xz 0.0
+couple none
+</pre></div>
+</div>
+<hr class="docutils" />
+<p>The <em>vmax</em> keyword can be used to limit the fractional change in the
 volume of the simulation box that can occur in one iteration of the
 minimizer.  If the pressure is not settling down during the
 minimization this can be because the volume is fluctuating too much.
-The specified fraction must be greater than 0.0 and should be << 1.0.
+The specified fraction must be greater than 0.0 and should be &lt;&lt; 1.0.
 A value of 0.001 means the volume cannot change by more than 1/10 of a
-percent in one iteration when <I>couple xyz</I> has been specified.  For
+percent in one iteration when <em>couple xyz</em> has been specified.  For
 any other case it means no linear dimension of the simulation box can
-change by more than 1/10 of a percent.
-</P>
-<HR>
-
-<P>With this fix, the potential energy used by the minimizer is augmented
+change by more than 1/10 of a percent.</p>
+<hr class="docutils" />
+<p>With this fix, the potential energy used by the minimizer is augmented
 by an additional energy provided by the fix. The overall objective
-function then is:
-</P>
-<CENTER><IMG SRC = "Eqs/fix_box_relax1.jpg">
-</CENTER>
-<P>where <I>U</I> is the system potential energy, <I>P</I>_t is the desired
-hydrostatic pressure, <I>V</I> and <I>V</I>_0 are the system and reference
-volumes, respectively.  <I>E</I>_<I>strain</I> is the strain energy expression
-proposed by Parrinello and Rahman <A HREF = "#Parrinello1981">(Parrinello1981)</A>.
-Taking derivatives of <I>E</I> w.r.t. the box dimensions, and setting these
+function then is:</p>
+<img alt="_images/fix_box_relax1.jpg" class="align-center" src="_images/fix_box_relax1.jpg" />
+<p>where <em>U</em> is the system potential energy, <em>P*_t is the desired
+hydrostatic pressure, *V</em> and <em>V*_0 are the system and reference
+volumes, respectively.  *E*_*strain</em> is the strain energy expression
+proposed by Parrinello and Rahman <a class="reference internal" href="#parrinello1981"><span>(Parrinello1981)</span></a>.
+Taking derivatives of <em>E</em> w.r.t. the box dimensions, and setting these
 to zero, we find that at the minimum of the objective function, the
-global system stress tensor <B>P</B> will satisfy the relation:
-</P>
-<CENTER><IMG SRC = "Eqs/fix_box_relax2.jpg">
-</CENTER>
-<P>where <B>I</B> is the identity matrix, <B>h</B>_0 is the box dimension tensor of
-the reference cell, and <B>h</B>_0<I>d</I> is the diagonal part of
-<B>h</B>_0. <B>S</B>_<I>t</I> is a symmetric stress tensor that is chosen by LAMMPS
-so that the upper-triangular components of <B>P</B> equal the stress tensor
-specified by the user.
-</P>
-<P>This equation only applies when the box dimensions are equal to those
+global system stress tensor <strong>P</strong> will satisfy the relation:</p>
+<img alt="_images/fix_box_relax2.jpg" class="align-center" src="_images/fix_box_relax2.jpg" />
+<p>where <strong>I</strong> is the identity matrix, <strong>h**_0 is the box dimension tensor of
+the reference cell, and **h**_0*d* is the diagonal part of
+**h**_0. **S**_*t* is a symmetric stress tensor that is chosen by LAMMPS
+so that the upper-triangular components of **P</strong> equal the stress tensor
+specified by the user.</p>
+<p>This equation only applies when the box dimensions are equal to those
 of the reference dimensions. If this is not the case, then the
 converged stress tensor will not equal that specified by the user.  We
 can resolve this problem by periodically resetting the reference
-dimensions. The keyword <I>nreset_ref</I> controls how often this is done.
+dimensions. The keyword <em>nreset_ref</em> controls how often this is done.
 If this keyword is not used, or is given a value of zero, then the
 reference dimensions are set to those of the initial simulation domain
-and are never changed. A value of <I>nstep</I> means that every <I>nstep</I>
+and are never changed. A value of <em>nstep</em> means that every <em>nstep</em>
 minimization steps, the reference dimensions are set to those of the
 current simulation domain. Note that resetting the reference
 dimensions changes the objective function and gradients, which
 sometimes causes the minimization to fail. This can be resolved by
-changing the value of <I>nreset</I>, or simply continuing the minimization
-from a restart file.
-</P>
-<P>IMPORTANT NOTE: As normally computed, pressure includes a kinetic-
-energy or temperature-dependent component; see the <A HREF = "compute_pressure.html">compute
-pressure</A> command.  However, atom velocities are
+changing the value of <em>nreset</em>, or simply continuing the minimization
+from a restart file.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">As normally computed, pressure includes a kinetic-
+energy or temperature-dependent component; see the <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> command.  However, atom velocities are
 ignored during a minimization, and the applied pressure(s) specified
 with this command are assumed to only be the virial component of the
 pressure (the non-kinetic portion).  Thus if atoms have a non-zero
@@ -254,116 +350,169 @@ solution for this is to either (a) zero the velocities of all atoms
 before performing the minimization, or (b) make sure you are
 monitoring the pressure without its kinetic component.  The latter can
 be done by outputting the pressure from the fix this command creates
-(see below) or a pressure fix you define yourself.
-</P>
-<P>IMPORTANT NOTE: Because pressure is often a very sensitive function of
+(see below) or a pressure fix you define yourself.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Because pressure is often a very sensitive function of
 volume, it can be difficult for the minimizer to equilibrate the
 system the desired pressure with high precision, particularly for
 solids.  Some techniques that seem to help are (a) use the
-"min_modify line quadratic" option when minimizing with box
+&#8220;min_modify line quadratic&#8221; option when minimizing with box
 relaxations, (b) minimize several times in succession if need be,
 to drive the pressure closer to the target pressure, (c) relax
 the atom positions before relaxing the box, and (d) relax the box
 to the target hydrostatic pressure before relaxing to a target
 shear stress state. Also note that
 some systems (e.g. liquids) will not sustain a non-hydrostatic applied
-pressure, which means the minimizer will not converge.
-</P>
-<HR>
-
-<P>This fix computes a temperature and pressure each timestep.  The
+pressure, which means the minimizer will not converge.</p>
+</div>
+<hr class="docutils" />
+<p>This fix computes a temperature and pressure each timestep.  The
 temperature is used to compute the kinetic contribution to the
 pressure, even though this is subsequently ignored by default.  To do
-this, the fix creates its own computes of style "temp" and "pressure",
-as if these commands had been issued:
-</P>
-<PRE>compute fix-ID_temp group-ID temp
-compute fix-ID_press group-ID pressure fix-ID_temp virial 
-</PRE>
-<P>See the <A HREF = "compute_temp.html">compute temp</A> and <A HREF = "compute_pressure.html">compute
-pressure</A> commands for details.  Note that the
-IDs of the new computes are the fix-ID + underscore + "temp" or fix_ID
-+ underscore + "press", and the group for the new computes is the same
+this, the fix creates its own computes of style &#8220;temp&#8221; and &#8220;pressure&#8221;,
+as if these commands had been issued:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp group-ID temp
+compute fix-ID_press group-ID pressure fix-ID_temp virial
+</pre></div>
+</div>
+<p>See the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> and <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> commands for details.  Note that the
+IDs of the new computes are the fix-ID + underscore + &#8220;temp&#8221; or fix_ID
++ underscore + &#8220;press&#8221;, and the group for the new computes is the same
 as the fix group.  Also note that the pressure compute does not
-include a kinetic component.
-</P>
-<P>Note that these are NOT the computes used by thermodynamic output (see
-the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>
-and <I>thermo_press</I>.  This means you can change the attributes of this
-fix's temperature or pressure via the
-<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
-or pressure during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
-custom</A> command using the appropriate compute-ID.
-It also means that changing attributes of <I>thermo_temp</I> or
-<I>thermo_press</I> will have no effect on this fix.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> and <I>press</I> options are
+include a kinetic component.</p>
+<p>Note that these are NOT the computes used by thermodynamic output (see
+the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>
+and <em>thermo_press</em>.  This means you can change the attributes of this
+fix&#8217;s temperature or pressure via the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
+or pressure during thermodynamic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
+It also means that changing attributes of <em>thermo_temp</em> or
+<em>thermo_press</em> will have no effect on this fix.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> and <em>press</em> options are
 supported by this fix.  You can use them to assign a
-<A HREF = "compute.html">compute</A> you have defined to this fix which will be used
+<a class="reference internal" href="compute.html"><em>compute</em></a> you have defined to this fix which will be used
 in its temperature and pressure calculation, as described above.  Note
 that as described above, if you assign a pressure compute to this fix
 that includes a kinetic energy component it will affect the
-minimization, most likely in an undesirable way.
-</P>
-<P>IMPORTANT NOTE: If both the <I>temp</I> and <I>press</I> keywords are used in a
+minimization, most likely in an undesirable way.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If both the <em>temp</em> and <em>press</em> keywords are used in a
 single thermo_modify command (or in two separate commands), then the
 order in which the keywords are specified is important.  Note that a
-<A HREF = "compute_pressure.html">pressure compute</A> defines its own temperature
-compute as an argument when it is specified.  The <I>temp</I> keyword will
+<a class="reference internal" href="compute_pressure.html"><em>pressure compute</em></a> defines its own temperature
+compute as an argument when it is specified.  The <em>temp</em> keyword will
 override this (for the pressure compute being used by fix npt), but
-only if the <I>temp</I> keyword comes after the <I>press</I> keyword.  If the
-<I>temp</I> keyword comes before the <I>press</I> keyword, then the new pressure
-compute specified by the <I>press</I> keyword will be unaffected by the
-<I>temp</I> setting.
-</P>
-<P>This fix computes a global scalar which can be accessed by various
-<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
-pressure-volume energy, plus the strain energy, if it exists.
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.
-</P>
-<P>This fix is invoked during <A HREF = "minimize.html">energy minimization</A>, but
+only if the <em>temp</em> keyword comes after the <em>press</em> keyword.  If the
+<em>temp</em> keyword comes before the <em>press</em> keyword, then the new pressure
+compute specified by the <em>press</em> keyword will be unaffected by the
+<em>temp</em> setting.</p>
+</div>
+<p>This fix computes a global scalar which can be accessed by various
+<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
+pressure-volume energy, plus the strain energy, if it exists.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
+<p>This fix is invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>, but
 not for the purpose of adding a contribution to the energy or forces
 being minimized.  Instead it alters the simulation box geometry as
-described above.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>Only dimensions that are available can be adjusted by this fix.
-Non-periodic dimensions are not available.  <I>z</I>, <I>xz</I>, and <I>yz</I>, are
-not available for 2D simulations. <I>xy</I>, <I>xz</I>, and <I>yz</I> are only
+described above.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>Only dimensions that are available can be adjusted by this fix.
+Non-periodic dimensions are not available.  <em>z</em>, <em>xz</em>, and <em>yz</em>, are
+not available for 2D simulations. <em>xy</em>, <em>xz</em>, and <em>yz</em> are only
 available if the simulation domain is non-orthogonal.  The
-<A HREF = "create_box.html">create_box</A>, <A HREF = "read_data.html">read data</A>, and
-<A HREF = "read_restart.html">read_restart</A> commands specify whether the
+<a class="reference internal" href="create_box.html"><em>create_box</em></a>, <a class="reference internal" href="read_data.html"><em>read data</em></a>, and
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands specify whether the
 simulation box is orthogonal or non-orthogonal (triclinic) and explain
-the meaning of the xy,xz,yz tilt factors.
-</P>
-<P>The <I>scaleyz yes</I> and <I>scalexz yes</I> keyword/value pairs can not be used
-for 2D simulations. <I>scaleyz yes</I>, <I>scalexz yes</I>, and <I>scalexy yes</I> options
+the meaning of the xy,xz,yz tilt factors.</p>
+<p>The <em>scaleyz yes</em> and <em>scalexz yes</em> keyword/value pairs can not be used
+for 2D simulations. <em>scaleyz yes</em>, <em>scalexz yes</em>, and <em>scalexy yes</em> options
 can only be used if the 2nd dimension in the keyword is periodic,
 and if the tilt factor is not coupled to the barostat via keywords
-<I>tri</I>, <I>yz</I>, <I>xz</I>, and <I>xy</I>.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nh.html">fix npt</A>, <A HREF = "minimize.html">minimize</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The keyword defaults are dilate = all, vmax = 0.0001, nreset = 0.
-</P>
-<HR>
+<em>tri</em>, <em>yz</em>, <em>xz</em>, and <em>xy</em>.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, <a class="reference internal" href="minimize.html"><em>minimize</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The keyword defaults are dilate = all, vmax = 0.0001, nreset = 0.</p>
+<hr class="docutils" />
+<p id="parrinello1981"><strong>(Parrinello1981)</strong> Parrinello and Rahman, J Appl Phys, 52, 7182 (1981).</p>
+</div>
+</div>
 
-<A NAME = "Parrinello1981"></A>
 
-<P><B>(Parrinello1981)</B> Parrinello and Rahman, J Appl Phys, 52, 7182 (1981).
-</P>
-</HTML>
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-
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-<HR>
-
-<H3>fix colvars command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID colvars configfile keyword values ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>colvars = style name of this fix command 
-
-<LI>configfile = the configuration file for the colvars module 
-
-<LI>keyword = <I>input</I> or <I>output</I> or <I>seed</I> or <I>tstat</I> 
-
-<PRE>  <I>input</I> arg = colvars.state file name or prefix or NULL (default: NULL)
-  <I>output</I> arg = output filename prefix (default: out)
-  <I>seed</I> arg = seed for random number generator (default: 1966)
-  <I>unwrap</I> arg = <I>yes</I> or <I>no</I>
+      
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+    <li>fix colvars command</li>
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+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
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+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-colvars-command">
+<span id="index-0"></span><h1>fix colvars command<a class="headerlink" href="#fix-colvars-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID colvars configfile keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>colvars = style name of this fix command</li>
+<li>configfile = the configuration file for the colvars module</li>
+<li>keyword = <em>input</em> or <em>output</em> or <em>seed</em> or <em>tstat</em></li>
+</ul>
+<pre class="literal-block">
+<em>input</em> arg = colvars.state file name or prefix or NULL (default: NULL)
+  <em>output</em> arg = output filename prefix (default: out)
+  <em>seed</em> arg = seed for random number generator (default: 1966)
+  <em>unwrap</em> arg = <em>yes</em> or <em>no</em>
     use unwrapped coordinates in collective variables (default: yes)
-  <I>tstat</I> arg = fix id of a thermostat or NULL (default: NULL) 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix mtd all colvars peptide.colvars.inp seed 2122 input peptide.colvars.state output peptide
-fix abf all colvars colvars.inp tstat 1 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This fix interfaces LAMMPS to a "collective variables" or "colvars"
+  <em>tstat</em> arg = fix id of a thermostat or NULL (default: NULL)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix mtd all colvars peptide.colvars.inp seed 2122 input peptide.colvars.state output peptide
+fix abf all colvars colvars.inp tstat 1
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This fix interfaces LAMMPS to a &#8220;collective variables&#8221; or &#8220;colvars&#8221;
 module library which allows to calculate potentials of mean force
 (PMFs) for any set of colvars, using different sampling methods:
 currently implemented are the Adaptive Biasing Force (ABF) method,
 metadynamics, Steered Molecular Dynamics (SMD) and Umbrella Sampling
 (US) via a flexible harmonic restraint bias. The colvars library is
-hosted at <A HREF = "http://colvars.github.io/">http://colvars.github.io/</A>
-</P>
-<P>This documentation describes only the fix colvars command itself and 
-LAMMPS specific parts of the code.  The full documentation of the 
-colvars library is available as <A HREF = "PDF/colvars-refman-lammps.pdf">this supplementary PDF document</A>
-</P>
-<P>A detailed discussion of the implementation of the portable collective
-variable library is in <A HREF = "#Fiorin">(Fiorin)</A>. Additional information can
-be found in <A HREF = "#Henin">(Henin)</A>.
-</P>
-<P>There are some example scripts for using this package with LAMMPS in the
-examples/USER/colvars directory.
-</P>
-<HR>
-
-<P>The only mandatory argument to the fix is the filename to the colvars
+hosted at <a class="reference external" href="http://colvars.github.io/">http://colvars.github.io/</a></p>
+<p>This documentation describes only the fix colvars command itself and
+LAMMPS specific parts of the code.  The full documentation of the
+colvars library is available as <a class="reference external" href="PDF/colvars-refman-lammps.pdf">this supplementary PDF document</a></p>
+<p>A detailed discussion of the implementation of the portable collective
+variable library is in <a class="reference internal" href="#fiorin"><span>(Fiorin)</span></a>. Additional information can
+be found in <a class="reference internal" href="#henin"><span>(Henin)</span></a>.</p>
+<p>There are some example scripts for using this package with LAMMPS in the
+examples/USER/colvars directory.</p>
+<hr class="docutils" />
+<p>The only mandatory argument to the fix is the filename to the colvars
 input file that contains the input that is independent from the MD
-program in which the colvars library has been integrated.
-</P>
-<P>The <I>group-ID</I> entry is ignored. The collective variable module will
+program in which the colvars library has been integrated.</p>
+<p>The <em>group-ID</em> entry is ignored. The collective variable module will
 always apply to the entire system and there can only be one instance
 of the colvars fix at a time. The colvars fix will only communicate
 the minimum information necessary and the colvars library supports
 multiple, completely independent collective variables, so there is
-no restriction to functionaliry by limiting the number of colvars fixes.
-</P>
-<P>The <I>input</I> keyword allows to specify a state file that would contain
+no restriction to functionaliry by limiting the number of colvars fixes.</p>
+<p>The <em>input</em> keyword allows to specify a state file that would contain
 the restart information required in order to continue a calculation from
-a prerecorded state. Fix colvars records it state in <A HREF = "restart.html">binary restart</A>
-files, so when using the <A HREF = "read_restart.html">read_restart</A> command,
-this is usually not needed.
-</P>
-<P>The <I>output</I> keyword allows to specify the output prefix. All output
-files generated will use this prefix followed by the ".colvars." and
-a word like "state" or "traj".
-</P>
-<P>The <I>seed</I> keyword contains the seed for the random number generator
-that will be used in the colvars module.
-</P>
-<P>The <I>unwrap</I> keyword controls whether wrapped or unwrapped coordinates
+a prerecorded state. Fix colvars records it state in <a class="reference internal" href="restart.html"><em>binary restart</em></a>
+files, so when using the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command,
+this is usually not needed.</p>
+<p>The <em>output</em> keyword allows to specify the output prefix. All output
+files generated will use this prefix followed by the &#8221;.colvars.&#8221; and
+a word like &#8220;state&#8221; or &#8220;traj&#8221;.</p>
+<p>The <em>seed</em> keyword contains the seed for the random number generator
+that will be used in the colvars module.</p>
+<p>The <em>unwrap</em> keyword controls whether wrapped or unwrapped coordinates
 are passed to the colvars library for calculation of the collective
-variables and the resulting forces. The default is <I>yes</I>, i.e. to use
+variables and the resulting forces. The default is <em>yes</em>, i.e. to use
 the image flags to reconstruct the absolute atom positions.
-Setting this to <I>no</I> will use the current local coordinates that are
-wrapped back into the simulation cell at each re-neighboring instead.
-</P>
-<P>The <I>tstat</I> keyword can be either NULL or the label of a thermostating
+Setting this to <em>no</em> will use the current local coordinates that are
+wrapped back into the simulation cell at each re-neighboring instead.</p>
+<p>The <em>tstat</em> keyword can be either NULL or the label of a thermostating
 fix that thermostats all atoms in the fix colvars group. This will be
 used to provide the colvars module with the current thermostat target
-temperature.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>This fix writes the current status of the colvars module into
-<A HREF = "restart.html">binary restart files</A>. This is in addition to the text
+temperature.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>This fix writes the current status of the colvars module into
+<a class="reference internal" href="restart.html"><em>binary restart files</em></a>. This is in addition to the text
 mode status file that is written by the colvars module itself and the
-kind of information in both files is identical.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+kind of information in both files is identical.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
 fix to add the energy change from the biasing force added by the fix
-to the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
-output</A>.
-</P>
-<P>This fix computes a global scalar which can be accessed by various
-<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
+to the system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
+<p>This fix computes a global scalar which can be accessed by various
+<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
 cummulative energy change due to this fix.  The scalar value
-calculated by this fix is "extensive".
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the USER-COLVARS package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>There can only be one colvars fix active at a time. Since the interface
+calculated by this fix is &#8220;extensive&#8221;.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the USER-COLVARS package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>There can only be one colvars fix active at a time. Since the interface
 communicates only the minimum amount of information and colvars module
 itself can handle an arbitrary number of collective variables, this is
-not a limitation of functionality.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_smd.html">fix smd</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The default options are input = NULL, output = out, seed = 1966, unwrap yes, 
-and tstat = NULL.
-</P>
-<HR>
+not a limitation of functionality.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_smd.html"><em>fix smd</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The default options are input = NULL, output = out, seed = 1966, unwrap yes,
+and tstat = NULL.</p>
+<hr class="docutils" />
+<p id="fiorin"><strong>(Fiorin)</strong> Fiorin , Klein, Henin, Mol. Phys., DOI:10.1080/00268976.2013.813594</p>
+<p id="henin"><strong>(Henin)</strong> Henin, Fiorin, Chipot, Klein, J. Chem. Theory Comput., 6,
+35-47 (2010)</p>
+</div>
+</div>
 
-<A NAME = "Fiorin"></A>
 
-<P><B>(Fiorin)</B> Fiorin , Klein, Henin, Mol. Phys., DOI:10.1080/00268976.2013.813594
-</P>
-<A NAME = "Henin"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Henin)</B> Henin, Fiorin, Chipot, Klein, J. Chem. Theory Comput., 6,
-35-47 (2010)
-</P>
-</HTML>
+  <hr/>
+
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+    <p>
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diff --git a/doc/fix_deform.html b/doc/fix_deform.html
index f9a7526b51..b49b4b7aa4 100644
--- a/doc/fix_deform.html
+++ b/doc/fix_deform.html
@@ -1,366 +1,448 @@
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-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
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-
-
-<HR>
-
-<H3>fix deform command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID deform N parameter args ... keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>deform = style name of this fix command 
-
-<LI>N = perform box deformation every this many timesteps 
-
-<LI>one or more parameter/arg pairs may be appended 
-
-<PRE>parameter = <I>x</I> or <I>y</I> or <I>z</I> or <I>xy</I> or <I>xz</I> or <I>yz</I>
-  <I>x</I>, <I>y</I>, <I>z</I> args = style value(s)
-    style = <I>final</I> or <I>delta</I> or <I>scale</I> or <I>vel</I> or <I>erate</I> or <I>trate</I> or <I>volume</I> or <I>wiggle</I> or <I>variable</I>
-      <I>final</I> values = lo hi
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix deform command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-deform-command">
+<span id="index-0"></span><h1>fix deform command<a class="headerlink" href="#fix-deform-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID deform N parameter args ... keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>deform = style name of this fix command</li>
+<li>N = perform box deformation every this many timesteps</li>
+<li>one or more parameter/arg pairs may be appended</li>
+</ul>
+<pre class="literal-block">
+parameter = <em>x</em> or <em>y</em> or <em>z</em> or <em>xy</em> or <em>xz</em> or <em>yz</em>
+  <em>x</em>, <em>y</em>, <em>z</em> args = style value(s)
+    style = <em>final</em> or <em>delta</em> or <em>scale</em> or <em>vel</em> or <em>erate</em> or <em>trate</em> or <em>volume</em> or <em>wiggle</em> or <em>variable</em>
+      <em>final</em> values = lo hi
         lo hi = box boundaries at end of run (distance units)
-      <I>delta</I> values = dlo dhi
+      <em>delta</em> values = dlo dhi
         dlo dhi = change in box boundaries at end of run (distance units)
-      <I>scale</I> values = factor
+      <em>scale</em> values = factor
         factor = multiplicative factor for change in box length at end of run
-      <I>vel</I> value = V
+      <em>vel</em> value = V
         V = change box length at this velocity (distance/time units),
-	    effectively an engineering strain rate
-      <I>erate</I> value = R
+         effectively an engineering strain rate
+      <em>erate</em> value = R
         R = engineering strain rate (1/time units)
-      <I>trate</I> value = R
+      <em>trate</em> value = R
         R = true strain rate (1/time units)
-      <I>volume</I> value = none = adjust this dim to preserve volume of system
-      <I>wiggle</I> values = A Tp
+      <em>volume</em> value = none = adjust this dim to preserve volume of system
+      <em>wiggle</em> values = A Tp
         A = amplitude of oscillation (distance units)
-	Tp = period of oscillation (time units)
-      <I>variable</I> values = v_name1 v_name2
+     Tp = period of oscillation (time units)
+      <em>variable</em> values = v_name1 v_name2
         v_name1 = variable with name1 for box length change as function of time
-	v_name2 = variable with name2 for change rate as function of time
-  <I>xy</I>, <I>xz</I>, <I>yz</I> args = style value
-    style = <I>final</I> or <I>delta</I> or <I>vel</I> or <I>erate</I> or <I>trate</I> or <I>wiggle</I>
-      <I>final</I> value = tilt
+     v_name2 = variable with name2 for change rate as function of time
+  <em>xy</em>, <em>xz</em>, <em>yz</em> args = style value
+    style = <em>final</em> or <em>delta</em> or <em>vel</em> or <em>erate</em> or <em>trate</em> or <em>wiggle</em>
+      <em>final</em> value = tilt
         tilt = tilt factor at end of run (distance units)
-      <I>delta</I> value = dtilt
+      <em>delta</em> value = dtilt
         dtilt = change in tilt factor at end of run (distance units)
-      <I>vel</I> value = V
+      <em>vel</em> value = V
         V = change tilt factor at this velocity (distance/time units),
-	    effectively an engineering shear strain rate
-      <I>erate</I> value = R
+         effectively an engineering shear strain rate
+      <em>erate</em> value = R
         R = engineering shear strain rate (1/time units)
-      <I>trate</I> value = R
+      <em>trate</em> value = R
         R = true shear strain rate (1/time units)
-      <I>wiggle</I> values = A Tp
+      <em>wiggle</em> values = A Tp
         A = amplitude of oscillation (distance units)
-	Tp = period of oscillation (time units)
-      <I>variable</I> values = v_name1 v_name2
+     Tp = period of oscillation (time units)
+      <em>variable</em> values = v_name1 v_name2
         v_name1 = variable with name1 for tilt change as function of time
-	v_name2 = variable with name2 for change rate as function of time 
-</PRE>
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>remap</I> or <I>flip</I> or <I>units</I> 
-
-<PRE>  <I>remap</I> value = <I>x</I> or <I>v</I> or <I>none</I>
+     v_name2 = variable with name2 for change rate as function of time
+</pre>
+<ul class="simple">
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>remap</em> or <em>flip</em> or <em>units</em></li>
+</ul>
+<pre class="literal-block">
+<em>remap</em> value = <em>x</em> or <em>v</em> or <em>none</em>
     x = remap coords of atoms in group into deforming box
     v = remap velocities of all atoms when they cross periodic boundaries
     none = no remapping of x or v
-  <I>flip</I> value = <I>yes</I> or <I>no</I>
+  <em>flip</em> value = <em>yes</em> or <em>no</em>
     allow or disallow box flips when it becomes highly skewed
-  <I>units</I> value = <I>lattice</I> or <I>box</I>
+  <em>units</em> value = <em>lattice</em> or <em>box</em>
     lattice = distances are defined in lattice units
-    box = distances are defined in simulation box units 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all deform 1 x final 0.0 9.0 z final 0.0 5.0 units box
+    box = distances are defined in simulation box units
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all deform 1 x final 0.0 9.0 z final 0.0 5.0 units box
 fix 1 all deform 1 x trate 0.1 y volume z volume
 fix 1 all deform 1 xy erate 0.001 remap v
-fix 1 all deform 10 y delta -0.5 0.5 xz vel 1.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Change the volume and/or shape of the simulation box during a dynamics
+fix 1 all deform 10 y delta -0.5 0.5 xz vel 1.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Change the volume and/or shape of the simulation box during a dynamics
 run.  Orthogonal simulation boxes have 3 adjustable parameters
 (x,y,z).  Triclinic (non-orthogonal) simulation boxes have 6
 adjustable parameters (x,y,z,xy,xz,yz).  Any or all of them can be
 adjusted independently and simultaneously by this command.  This fix
 can be used to perform non-equilibrium MD (NEMD) simulations of a
-continuously strained system.  See the <A HREF = "fix_nvt_sllod.html">fix
-nvt/sllod</A> and <A HREF = "compute_temp_deform.html">compute
-temp/deform</A> commands for more details.
-</P>
-<P>For the <I>x</I>, <I>y</I>, <I>z</I> parameters, the associated dimension cannot be
-shrink-wrapped.  For the <I>xy</I>, <I>yz</I>, <I>xz</I> parameters, the associated
+continuously strained system.  See the <a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a> and <a class="reference internal" href="compute_temp_deform.html"><em>compute temp/deform</em></a> commands for more details.</p>
+<p>For the <em>x</em>, <em>y</em>, <em>z</em> parameters, the associated dimension cannot be
+shrink-wrapped.  For the <em>xy</em>, <em>yz</em>, <em>xz</em> parameters, the associated
 2nd dimension cannot be shrink-wrapped.  Dimensions not varied by this
 command can be periodic or non-periodic.  Dimensions corresponding to
-unspecified parameters can also be controlled by a <A HREF = "fix_nh.html">fix
-npt</A> or <A HREF = "fix_nh.html">fix nph</A> command.
-</P>
-<P>The size and shape of the simulation box at the beginning of the
+unspecified parameters can also be controlled by a <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> or <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> command.</p>
+<p>The size and shape of the simulation box at the beginning of the
 simulation run were either specified by the
-<A HREF = "create_box.html">create_box</A> or <A HREF = "read_data.html">read_data</A> or
-<A HREF = "read_restart.html">read_restart</A> command used to setup the simulation
+<a class="reference internal" href="create_box.html"><em>create_box</em></a> or <a class="reference internal" href="read_data.html"><em>read_data</em></a> or
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command used to setup the simulation
 initially if it is the first run, or they are the values from the end
-of the previous run.  The <A HREF = "create_box.html">create_box</A>, <A HREF = "read_data.html">read
-data</A>, and <A HREF = "read_restart.html">read_restart</A> commands
+of the previous run.  The <a class="reference internal" href="create_box.html"><em>create_box</em></a>, <a class="reference internal" href="read_data.html"><em>read data</em></a>, and <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands
 specify whether the simulation box is orthogonal or non-orthogonal
 (triclinic) and explain the meaning of the xy,xz,yz tilt factors.  If
 fix deform changes the xy,xz,yz tilt factors, then the simulation box
-must be triclinic, even if its initial tilt factors are 0.0.
-</P>
-<P>As described below, the desired simulation box size and shape at the
+must be triclinic, even if its initial tilt factors are 0.0.</p>
+<p>As described below, the desired simulation box size and shape at the
 end of the run are determined by the parameters of the fix deform
 command.  Every Nth timestep during the run, the simulation box is
 expanded, contracted, or tilted to ramped values between the initial
-and final values.
-</P>
-<HR>
-
-<P>For the <I>x</I>, <I>y</I>, and <I>z</I> parameters, this is the meaning of their
-styles and values.
-</P>
-<P>The <I>final</I>, <I>delta</I>, <I>scale</I>, <I>vel</I>, and <I>erate</I> styles all change
-the specified dimension of the box via "constant displacement" which
-is effectively a "constant engineering strain rate".  This means the
+and final values.</p>
+<hr class="docutils" />
+<p>For the <em>x</em>, <em>y</em>, and <em>z</em> parameters, this is the meaning of their
+styles and values.</p>
+<p>The <em>final</em>, <em>delta</em>, <em>scale</em>, <em>vel</em>, and <em>erate</em> styles all change
+the specified dimension of the box via &#8220;constant displacement&#8221; which
+is effectively a &#8220;constant engineering strain rate&#8221;.  This means the
 box dimension changes linearly with time from its initial to final
-value.
-</P>
-<P>For style <I>final</I>, the final lo and hi box boundaries of a dimension
+value.</p>
+<p>For style <em>final</em>, the final lo and hi box boundaries of a dimension
 are specified.  The values can be in lattice or box distance units.
-See the discussion of the units keyword below.
-</P>
-<P>For style <I>delta</I>, plus or minus changes in the lo/hi box boundaries
+See the discussion of the units keyword below.</p>
+<p>For style <em>delta</em>, plus or minus changes in the lo/hi box boundaries
 of a dimension are specified.  The values can be in lattice or box
-distance units.  See the discussion of the units keyword below.
-</P>
-<P>For style <I>scale</I>, a multiplicative factor to apply to the box length
+distance units.  See the discussion of the units keyword below.</p>
+<p>For style <em>scale</em>, a multiplicative factor to apply to the box length
 of a dimension is specified.  For example, if the initial box length
 is 10, and the factor is 1.1, then the final box length will be 11.  A
-factor less than 1.0 means compression.
-</P>
-<P>For style <I>vel</I>, a velocity at which the box length changes is
-specified in units of distance/time.  This is effectively a "constant
-engineering strain rate", where rate = V/L0 and L0 is the initial box
+factor less than 1.0 means compression.</p>
+<p>For style <em>vel</em>, a velocity at which the box length changes is
+specified in units of distance/time.  This is effectively a &#8220;constant
+engineering strain rate&#8221;, where rate = V/L0 and L0 is the initial box
 length.  The distance can be in lattice or box distance units.  See
 the discussion of the units keyword below.  For example, if the
 initial box length is 100 Angstroms, and V is 10 Angstroms/psec, then
 after 10 psec, the box length will have doubled.  After 20 psec, it
-will have tripled.
-</P>
-<P>The <I>erate</I> style changes a dimension of the the box at a "constant
-engineering strain rate".  The units of the specified strain rate are
-1/time.  See the <A HREF = "units.html">units</A> command for the time units
+will have tripled.</p>
+<p>The <em>erate</em> style changes a dimension of the the box at a &#8220;constant
+engineering strain rate&#8221;.  The units of the specified strain rate are
+1/time.  See the <a class="reference internal" href="units.html"><em>units</em></a> command for the time units
 associated with different choices of simulation units,
-e.g. picoseconds for "metal" units).  Tensile strain is unitless and
+e.g. picoseconds for &#8220;metal&#8221; units).  Tensile strain is unitless and
 is defined as delta/L0, where L0 is the original box length and delta
 is the change relative to the original length.  The box length L as a
-function of time will change as
-</P>
-<PRE>L(t) = L0 (1 + erate*dt) 
-</PRE>
-<P>where dt is the elapsed time (in time units).  Thus if <I>erate</I> R is
+function of time will change as</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">L</span><span class="p">(</span><span class="n">t</span><span class="p">)</span> <span class="o">=</span> <span class="n">L0</span> <span class="p">(</span><span class="mi">1</span> <span class="o">+</span> <span class="n">erate</span><span class="o">*</span><span class="n">dt</span><span class="p">)</span>
+</pre></div>
+</div>
+<p>where dt is the elapsed time (in time units).  Thus if <em>erate</em> R is
 specified as 0.1 and time units are picoseconds, this means the box
 length will increase by 10% of its original length every picosecond.
 I.e. strain after 1 psec = 0.1, strain after 2 psec = 0.2, etc.  R =
 -0.01 means the box length will shrink by 1% of its original length
-every picosecond.  Note that for an "engineering" rate the change is
+every picosecond.  Note that for an &#8220;engineering&#8221; rate the change is
 based on the original box length, so running with R = 1 for 10
 picoseconds expands the box length by a factor of 11 (strain of 10),
-which is different that what the <I>trate</I> style would induce.
-</P>
-<P>The <I>trate</I> style changes a dimension of the box at a "constant true
-strain rate".  Note that this is not an "engineering strain rate", as
-the other styles are.  Rather, for a "true" rate, the rate of change
+which is different that what the <em>trate</em> style would induce.</p>
+<p>The <em>trate</em> style changes a dimension of the box at a &#8220;constant true
+strain rate&#8221;.  Note that this is not an &#8220;engineering strain rate&#8221;, as
+the other styles are.  Rather, for a &#8220;true&#8221; rate, the rate of change
 is constant, which means the box dimension changes non-linearly with
 time from its initial to final value.  The units of the specified
-strain rate are 1/time.  See the <A HREF = "units.html">units</A> command for the
+strain rate are 1/time.  See the <a class="reference internal" href="units.html"><em>units</em></a> command for the
 time units associated with different choices of simulation units,
-e.g. picoseconds for "metal" units).  Tensile strain is unitless and
+e.g. picoseconds for &#8220;metal&#8221; units).  Tensile strain is unitless and
 is defined as delta/L0, where L0 is the original box length and delta
-is the change relative to the original length.
-</P>
-<P>The box length L as a function of time will change as
-</P>
-<PRE>L(t) = L0 exp(trate*dt) 
-</PRE>
-<P>where dt is the elapsed time (in time units).  Thus if <I>trate</I> R is
+is the change relative to the original length.</p>
+<p>The box length L as a function of time will change as</p>
+<div class="highlight-python"><div class="highlight"><pre>L(t) = L0 exp(trate*dt)
+</pre></div>
+</div>
+<p>where dt is the elapsed time (in time units).  Thus if <em>trate</em> R is
 specified as ln(1.1) and time units are picoseconds, this means the
 box length will increase by 10% of its current (not original) length
 every picosecond.  I.e. strain after 1 psec = 0.1, strain after 2 psec
 = 0.21, etc.  R = ln(2) or ln(3) means the box length will double or
 triple every picosecond.  R = ln(0.99) means the box length will
 shrink by 1% of its current length every picosecond.  Note that for a
-"true" rate the change is continuous and based on the current length,
+&#8220;true&#8221; rate the change is continuous and based on the current length,
 so running with R = ln(2) for 10 picoseconds does not expand the box
-length by a factor of 11 as it would with <I>erate</I>, but by a factor of
-1024 since the box length will double every picosecond.
-</P>
-<P>Note that to change the volume (or cross-sectional area) of the
+length by a factor of 11 as it would with <em>erate</em>, but by a factor of
+1024 since the box length will double every picosecond.</p>
+<p>Note that to change the volume (or cross-sectional area) of the
 simulation box at a constant rate, you can change multiple dimensions
-via <I>erate</I> or <I>trate</I>.  E.g. to double the box volume in a picosecond
-picosecond, you could set "x erate M", "y erate M", "z erate M", with
+via <em>erate</em> or <em>trate</em>.  E.g. to double the box volume in a picosecond
+picosecond, you could set &#8220;x erate M&#8221;, &#8220;y erate M&#8221;, &#8220;z erate M&#8221;, with
 M = pow(2,1/3) - 1 = 0.26, since if each box dimension grows by 26%,
-the box volume doubles.  Or you could set "x trate M", "y trate M", "z
-trate M", with M = ln(1.26) = 0.231, and the box volume would double
-every picosecond.
-</P>
-<P>The <I>volume</I> style changes the specified dimension in such a way that
+the box volume doubles.  Or you could set &#8220;x trate M&#8221;, &#8220;y trate M&#8221;, &#8220;z
+trate M&#8221;, with M = ln(1.26) = 0.231, and the box volume would double
+every picosecond.</p>
+<p>The <em>volume</em> style changes the specified dimension in such a way that
 the box volume remains constant while other box dimensions are changed
-explicitly via the styles discussed above.  For example, "x scale 1.1
-y scale 1.1 z volume" will shrink the z box length as the x,y box
+explicitly via the styles discussed above.  For example, &#8220;x scale 1.1
+y scale 1.1 z volume&#8221; will shrink the z box length as the x,y box
 lengths increase, to keep the volume constant (product of x,y,z
-lengths).  If "x scale 1.1 z volume" is specified and parameter <I>y</I> is
+lengths).  If &#8220;x scale 1.1 z volume&#8221; is specified and parameter <em>y</em> is
 unspecified, then the z box length will shrink as x increases to keep
-the product of x,z lengths constant.  If "x scale 1.1 y volume z
-volume" is specified, then both the y,z box lengths will shrink as x
+the product of x,z lengths constant.  If &#8220;x scale 1.1 y volume z
+volume&#8221; is specified, then both the y,z box lengths will shrink as x
 increases to keep the volume constant (product of x,y,z lengths).  In
 this case, the y,z box lengths shrink so as to keep their relative
-aspect ratio constant.
-</P>
-<P>For solids or liquids, note that when one dimension of the box is
+aspect ratio constant.</p>
+<p>For solids or liquids, note that when one dimension of the box is
 expanded via fix deform (i.e. tensile strain), it may be physically
 undesirable to hold the other 2 box lengths constant (unspecified by
-fix deform) since that implies a density change.  Using the <I>volume</I>
+fix deform) since that implies a density change.  Using the <em>volume</em>
 style for those 2 dimensions to keep the box volume constant may make
 more physical sense, but may also not be correct for materials and
 potentials whose Poisson ratio is not 0.5.  An alternative is to use
-<A HREF = "fix_nh.html">fix npt aniso</A> with zero applied pressure on those 2
-dimensions, so that they respond to the tensile strain dynamically.
-</P>
-<P>The <I>wiggle</I> style oscillates the specified box length dimension
+<a class="reference internal" href="fix_nh.html"><em>fix npt aniso</em></a> with zero applied pressure on those 2
+dimensions, so that they respond to the tensile strain dynamically.</p>
+<p>The <em>wiggle</em> style oscillates the specified box length dimension
 sinusoidally with the specified amplitude and period.  I.e. the box
-length L as a function of time is given by
-</P>
-<PRE>L(t) = L0 + A sin(2*pi t/Tp) 
-</PRE>
-<P>where L0 is its initial length.  If the amplitude A is a positive
+length L as a function of time is given by</p>
+<div class="highlight-python"><div class="highlight"><pre>L(t) = L0 + A sin(2*pi t/Tp)
+</pre></div>
+</div>
+<p>where L0 is its initial length.  If the amplitude A is a positive
 number the box initially expands, then contracts, etc.  If A is
 negative then the box initially contracts, then expands, etc.  The
 amplitude can be in lattice or box distance units.  See the discussion
-of the units keyword below.
-</P>
-<P>The <I>variable</I> style changes the specified box length dimension by
+of the units keyword below.</p>
+<p>The <em>variable</em> style changes the specified box length dimension by
 evaluating a variable, which presumably is a function of time.  The
-variable with <I>name1</I> must be an <A HREF = "variable.html">equal-style variable</A>
+variable with <em>name1</em> must be an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a>
 and should calculate a change in box length in units of distance.
 Note that this distance is in box units, not lattice units; see the
-discussion of the <I>units</I> keyword below.  The formula associated with
-variable <I>name1</I> can reference the current timestep.  Note that it
-should return the "change" in box length, not the absolute box length.
+discussion of the <em>units</em> keyword below.  The formula associated with
+variable <em>name1</em> can reference the current timestep.  Note that it
+should return the &#8220;change&#8221; in box length, not the absolute box length.
 This means it should evaluate to 0.0 when invoked on the initial
 timestep of the run following the definition of fix deform.  It should
-evaluate to a value > 0.0 to dilate the box at future times, or a
-value < 0.0 to compress the box.
-</P>
-<P>The variable <I>name2</I> must also be an <A HREF = "variable.html">equal-style
-variable</A> and should calculate the rate of box length
+evaluate to a value &gt; 0.0 to dilate the box at future times, or a
+value &lt; 0.0 to compress the box.</p>
+<p>The variable <em>name2</em> must also be an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> and should calculate the rate of box length
 change, in units of distance/time, i.e. the time-derivative of the
-<I>name1</I> variable.  This quantity is used internally by LAMMPS to reset
+<em>name1</em> variable.  This quantity is used internally by LAMMPS to reset
 atom velocities when they cross periodic boundaries.  It is computed
 internally for the other styles, but you must provide it when using an
-arbitrary variable.
-</P>
-<P>Here is an example of using the <I>variable</I> style to perform the same
-box deformation as the <I>wiggle</I> style formula listed above, where we
-assume that the current timestep = 0.
-</P>
-<PRE>variable A equal 5.0
+arbitrary variable.</p>
+<p>Here is an example of using the <em>variable</em> style to perform the same
+box deformation as the <em>wiggle</em> style formula listed above, where we
+assume that the current timestep = 0.</p>
+<div class="highlight-python"><div class="highlight"><pre>variable A equal 5.0
 variable Tp equal 10.0
-variable displace equal "v_A * sin(2*PI * step*dt/v_Tp)"
-variable rate equal "2*PI*v_A/v_Tp * cos(2*PI * step*dt/v_Tp)"
-fix 2 all deform 1 x variable v_displace v_rate remap v 
-</PRE>
-<P>For the <I>scale</I>, <I>vel</I>, <I>erate</I>, <I>trate</I>, <I>volume</I>, <I>wiggle</I>, and
-<I>variable</I> styles, the box length is expanded or compressed around its
-mid point.
-</P>
-<HR>
-
-<P>For the <I>xy</I>, <I>xz</I>, and <I>yz</I> parameters, this is the meaning of their
+variable displace equal &quot;v_A * sin(2*PI * step*dt/v_Tp)&quot;
+variable rate equal &quot;2*PI*v_A/v_Tp * cos(2*PI * step*dt/v_Tp)&quot;
+fix 2 all deform 1 x variable v_displace v_rate remap v
+</pre></div>
+</div>
+<p>For the <em>scale</em>, <em>vel</em>, <em>erate</em>, <em>trate</em>, <em>volume</em>, <em>wiggle</em>, and
+<em>variable</em> styles, the box length is expanded or compressed around its
+mid point.</p>
+<hr class="docutils" />
+<p>For the <em>xy</em>, <em>xz</em>, and <em>yz</em> parameters, this is the meaning of their
 styles and values.  Note that changing the tilt factors of a triclinic
-box does not change its volume.
-</P>
-<P>The <I>final</I>, <I>delta</I>, <I>vel</I>, and <I>erate</I> styles all change the shear
-strain at a "constant engineering shear strain rate".  This means the
+box does not change its volume.</p>
+<p>The <em>final</em>, <em>delta</em>, <em>vel</em>, and <em>erate</em> styles all change the shear
+strain at a &#8220;constant engineering shear strain rate&#8221;.  This means the
 tilt factor changes linearly with time from its initial to final
-value.
-</P>
-<P>For style <I>final</I>, the final tilt factor is specified.  The value
+value.</p>
+<p>For style <em>final</em>, the final tilt factor is specified.  The value
 can be in lattice or box distance units.  See the discussion of the
-units keyword below.
-</P>
-<P>For style <I>delta</I>, a plus or minus change in the tilt factor is
+units keyword below.</p>
+<p>For style <em>delta</em>, a plus or minus change in the tilt factor is
 specified.  The value can be in lattice or box distance units.  See
-the discussion of the units keyword below.
-</P>
-<P>For style <I>vel</I>, a velocity at which the tilt factor changes is
+the discussion of the units keyword below.</p>
+<p>For style <em>vel</em>, a velocity at which the tilt factor changes is
 specified in units of distance/time.  This is effectively an
-"engineering shear strain rate", where rate = V/L0 and L0 is the
+&#8220;engineering shear strain rate&#8221;, where rate = V/L0 and L0 is the
 initial box length perpendicular to the direction of shear.  The
 distance can be in lattice or box distance units.  See the discussion
 of the units keyword below.  For example, if the initial tilt factor
 is 5 Angstroms, and the V is 10 Angstroms/psec, then after 1 psec, the
 tilt factor will be 15 Angstroms.  After 2 psec, it will be 25
-Angstroms.
-</P>
-<P>The <I>erate</I> style changes a tilt factor at a "constant engineering
-shear strain rate".  The units of the specified shear strain rate are
-1/time.  See the <A HREF = "units.html">units</A> command for the time units
+Angstroms.</p>
+<p>The <em>erate</em> style changes a tilt factor at a &#8220;constant engineering
+shear strain rate&#8221;.  The units of the specified shear strain rate are
+1/time.  See the <a class="reference internal" href="units.html"><em>units</em></a> command for the time units
 associated with different choices of simulation units,
-e.g. picoseconds for "metal" units).  Shear strain is unitless and is
+e.g. picoseconds for &#8220;metal&#8221; units).  Shear strain is unitless and is
 defined as offset/length, where length is the box length perpendicular
 to the shear direction (e.g. y box length for xy deformation) and
 offset is the displacement distance in the shear direction (e.g. x
-direction for xy deformation) from the unstrained orientation.
-</P>
-<P>The tilt factor T as a function of time will change as
-</P>
-<PRE>T(t) = T0 + L0*erate*dt 
-</PRE>
-<P>where T0 is the initial tilt factor, L0 is the original length of the
+direction for xy deformation) from the unstrained orientation.</p>
+<p>The tilt factor T as a function of time will change as</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">T</span><span class="p">(</span><span class="n">t</span><span class="p">)</span> <span class="o">=</span> <span class="n">T0</span> <span class="o">+</span> <span class="n">L0</span><span class="o">*</span><span class="n">erate</span><span class="o">*</span><span class="n">dt</span>
+</pre></div>
+</div>
+<p>where T0 is the initial tilt factor, L0 is the original length of the
 box perpendicular to the shear direction (e.g. y box length for xy
 deformation), and dt is the elapsed time (in time units).  Thus if
-<I>erate</I> R is specified as 0.1 and time units are picoseconds, this
+<em>erate</em> R is specified as 0.1 and time units are picoseconds, this
 means the shear strain will increase by 0.1 every picosecond.  I.e. if
 the xy shear strain was initially 0.0, then strain after 1 psec = 0.1,
 strain after 2 psec = 0.2, etc.  Thus the tilt factor would be 0.0 at
 time 0, 0.1*ybox at 1 psec, 0.2*ybox at 2 psec, etc, where ybox is the
 original y box length.  R = 1 or 2 means the tilt factor will increase
 by 1 or 2 every picosecond.  R = -0.01 means a decrease in shear
-strain by 0.01 every picosecond.
-</P>
-<P>The <I>trate</I> style changes a tilt factor at a "constant true shear
-strain rate".  Note that this is not an "engineering shear strain
-rate", as the other styles are.  Rather, for a "true" rate, the rate
+strain by 0.01 every picosecond.</p>
+<p>The <em>trate</em> style changes a tilt factor at a &#8220;constant true shear
+strain rate&#8221;.  Note that this is not an &#8220;engineering shear strain
+rate&#8221;, as the other styles are.  Rather, for a &#8220;true&#8221; rate, the rate
 of change is constant, which means the tilt factor changes
 non-linearly with time from its initial to final value.  The units of
 the specified shear strain rate are 1/time.  See the
-<A HREF = "units.html">units</A> command for the time units associated with
-different choices of simulation units, e.g. picoseconds for "metal"
+<a class="reference internal" href="units.html"><em>units</em></a> command for the time units associated with
+different choices of simulation units, e.g. picoseconds for &#8220;metal&#8221;
 units).  Shear strain is unitless and is defined as offset/length,
 where length is the box length perpendicular to the shear direction
 (e.g. y box length for xy deformation) and offset is the displacement
 distance in the shear direction (e.g. x direction for xy deformation)
-from the unstrained orientation.
-</P>
-<P>The tilt factor T as a function of time will change as
-</P>
-<PRE>T(t) = T0 exp(trate*dt) 
-</PRE>
-<P>where T0 is the initial tilt factor and dt is the elapsed time (in
-time units).  Thus if <I>trate</I> R is specified as ln(1.1) and time units
+from the unstrained orientation.</p>
+<p>The tilt factor T as a function of time will change as</p>
+<div class="highlight-python"><div class="highlight"><pre>T(t) = T0 exp(trate*dt)
+</pre></div>
+</div>
+<p>where T0 is the initial tilt factor and dt is the elapsed time (in
+time units).  Thus if <em>trate</em> R is specified as ln(1.1) and time units
 are picoseconds, this means the shear strain or tilt factor will
 increase by 10% every picosecond.  I.e. if the xy shear strain was
 initially 0.1, then strain after 1 psec = 0.11, strain after 2 psec =
@@ -370,213 +452,256 @@ shrink by 1% every picosecond.  Note that the change is continuous, so
 running with R = ln(2) for 10 picoseconds does not change the tilt
 factor by a factor of 10, but by a factor of 1024 since it doubles
 every picosecond.  Note that the initial tilt factor must be non-zero
-to use the <I>trate</I> option.
-</P>
-<P>Note that shear strain is defined as the tilt factor divided by the
-perpendicular box length.  The <I>erate</I> and <I>trate</I> styles control the
+to use the <em>trate</em> option.</p>
+<p>Note that shear strain is defined as the tilt factor divided by the
+perpendicular box length.  The <em>erate</em> and <em>trate</em> styles control the
 tilt factor, but assume the perpendicular box length remains constant.
 If this is not the case (e.g. it changes due to another fix deform
-parameter), then this effect on the shear strain is ignored.
-</P>
-<P>The <I>wiggle</I> style oscillates the specified tilt factor sinusoidally
+parameter), then this effect on the shear strain is ignored.</p>
+<p>The <em>wiggle</em> style oscillates the specified tilt factor sinusoidally
 with the specified amplitude and period.  I.e. the tilt factor T as a
-function of time is given by
-</P>
-<PRE>T(t) = T0 + A sin(2*pi t/Tp) 
-</PRE>
-<P>where T0 is its initial value.  If the amplitude A is a positive
+function of time is given by</p>
+<div class="highlight-python"><div class="highlight"><pre>T(t) = T0 + A sin(2*pi t/Tp)
+</pre></div>
+</div>
+<p>where T0 is its initial value.  If the amplitude A is a positive
 number the tilt factor initially becomes more positive, then more
 negative, etc.  If A is negative then the tilt factor initially
 becomes more negative, then more positive, etc.  The amplitude can be
 in lattice or box distance units.  See the discussion of the units
-keyword below.
-</P>
-<P>The <I>variable</I> style changes the specified tilt factor by evaluating a
+keyword below.</p>
+<p>The <em>variable</em> style changes the specified tilt factor by evaluating a
 variable, which presumably is a function of time.  The variable with
-<I>name1</I> must be an <A HREF = "variable.html">equal-style variable</A> and should
+<em>name1</em> must be an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> and should
 calculate a change in tilt in units of distance.  Note that this
 distance is in box units, not lattice units; see the discussion of the
-<I>units</I> keyword below.  The formula associated with variable <I>name1</I>
+<em>units</em> keyword below.  The formula associated with variable <em>name1</em>
 can reference the current timestep.  Note that it should return the
-"change" in tilt factor, not the absolute tilt factor.  This means it
+&#8220;change&#8221; in tilt factor, not the absolute tilt factor.  This means it
 should evaluate to 0.0 when invoked on the initial timestep of the run
-following the definition of fix deform.
-</P>
-<P>The variable <I>name2</I> must also be an <A HREF = "variable.html">equal-style
-variable</A> and should calculate the rate of tilt change,
-in units of distance/time, i.e. the time-derivative of the <I>name1</I>
+following the definition of fix deform.</p>
+<p>The variable <em>name2</em> must also be an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> and should calculate the rate of tilt change,
+in units of distance/time, i.e. the time-derivative of the <em>name1</em>
 variable.  This quantity is used internally by LAMMPS to reset atom
 velocities when they cross periodic boundaries.  It is computed
 internally for the other styles, but you must provide it when using an
-arbitrary variable.
-</P>
-<P>Here is an example of using the <I>variable</I> style to perform the same
-box deformation as the <I>wiggle</I> style formula listed above, where we
-assume that the current timestep = 0.
-</P>
-<PRE>variable A equal 5.0
+arbitrary variable.</p>
+<p>Here is an example of using the <em>variable</em> style to perform the same
+box deformation as the <em>wiggle</em> style formula listed above, where we
+assume that the current timestep = 0.</p>
+<div class="highlight-python"><div class="highlight"><pre>variable A equal 5.0
 variable Tp equal 10.0
-variable displace equal "v_A * sin(2*PI * step*dt/v_Tp)"
-variable rate equal "2*PI*v_A/v_Tp * cos(2*PI * step*dt/v_Tp)"
-fix 2 all deform 1 xy variable v_displace v_rate remap v 
-</PRE>
-<HR>
-
-<P>All of the tilt styles change the xy, xz, yz tilt factors during a
+variable displace equal &quot;v_A * sin(2*PI * step*dt/v_Tp)&quot;
+variable rate equal &quot;2*PI*v_A/v_Tp * cos(2*PI * step*dt/v_Tp)&quot;
+fix 2 all deform 1 xy variable v_displace v_rate remap v
+</pre></div>
+</div>
+<hr class="docutils" />
+<p>All of the tilt styles change the xy, xz, yz tilt factors during a
 simulation.  In LAMMPS, tilt factors (xy,xz,yz) for triclinic boxes
 are normally bounded by half the distance of the parallel box length.
-See the discussion of the <I>flip</I> keyword below, to allow this bound to
-be exceeded, if desired.
-</P>
-<P>For example, if xlo = 2 and xhi = 12, then the x box length is 10 and
+See the discussion of the <em>flip</em> keyword below, to allow this bound to
+be exceeded, if desired.</p>
+<p>For example, if xlo = 2 and xhi = 12, then the x box length is 10 and
 the xy tilt factor must be between -5 and 5.  Similarly, both xz and
 yz must be between -(xhi-xlo)/2 and +(yhi-ylo)/2.  Note that this is
 not a limitation, since if the maximum tilt factor is 5 (as in this
 example), then configurations with tilt = ..., -15, -5, 5, 15, 25,
-... are all equivalent.
-</P>
-<P>To obey this constraint and allow for large shear deformations to be
-applied via the <I>xy</I>, <I>xz</I>, or <I>yz</I> parameters, the following
-algorithm is used.  If <I>prd</I> is the associated parallel box length (10
+... are all equivalent.</p>
+<p>To obey this constraint and allow for large shear deformations to be
+applied via the <em>xy</em>, <em>xz</em>, or <em>yz</em> parameters, the following
+algorithm is used.  If <em>prd</em> is the associated parallel box length (10
 in the example above), then if the tilt factor exceeds the accepted
 range of -5 to 5 during the simulation, then the box is flipped to the
 other limit (an equivalent box) and the simulation continues.  Thus
-for this example, if the initial xy tilt factor was 0.0 and "xy final
-100.0" was specified, then during the simulation the xy tilt factor
+for this example, if the initial xy tilt factor was 0.0 and &#8220;xy final
+100.0&#8221; was specified, then during the simulation the xy tilt factor
 would increase from 0.0 to 5.0, the box would be flipped so that the
 tilt factor becomes -5.0, the tilt factor would increase from -5.0 to
 5.0, the box would be flipped again, etc.  The flip occurs 10 times
 and the final tilt factor at the end of the simulation would be 0.0.
 During each flip event, atoms are remapped into the new box in the
-appropriate manner.
-</P>
-<P>The one exception to this rule is if the 1st dimension in the tilt
+appropriate manner.</p>
+<p>The one exception to this rule is if the 1st dimension in the tilt
 factor (x for xy) is non-periodic.  In that case, the limits on the
 tilt factor are not enforced, since flipping the box in that dimension
 does not change the atom positions due to non-periodicity.  In this
 mode, if you tilt the system to extreme angles, the simulation will
-simply become inefficient due to the highly skewed simulation box.
-</P>
-<HR>
-
-<P>Each time the box size or shape is changed, the <I>remap</I> keyword
+simply become inefficient due to the highly skewed simulation box.</p>
+<hr class="docutils" />
+<p>Each time the box size or shape is changed, the <em>remap</em> keyword
 determines whether atom positions are remapped to the new box.  If
-<I>remap</I> is set to <I>x</I> (the default), atoms in the fix group are
+<em>remap</em> is set to <em>x</em> (the default), atoms in the fix group are
 remapped; otherwise they are not.  Note that their velocities are not
-changed, just their positions are altered.  If <I>remap</I> is set to <I>v</I>,
+changed, just their positions are altered.  If <em>remap</em> is set to <em>v</em>,
 then any atom in the fix group that crosses a periodic boundary will
 have a delta added to its velocity equal to the difference in
 velocities between the lo and hi boundaries.  Note that this velocity
 difference can include tilt components, e.g. a delta in the x velocity
-when an atom crosses the y periodic boundary.  If <I>remap</I> is set to
-<I>none</I>, then neither of these remappings take place.
-</P>
-<P>Conceptually, setting <I>remap</I> to <I>x</I> forces the atoms to deform via an
+when an atom crosses the y periodic boundary.  If <em>remap</em> is set to
+<em>none</em>, then neither of these remappings take place.</p>
+<p>Conceptually, setting <em>remap</em> to <em>x</em> forces the atoms to deform via an
 affine transformation that exactly matches the box deformation.  This
 setting is typically appropriate for solids.  Note that though the
-atoms are effectively "moving" with the box over time, it is not due
+atoms are effectively &#8220;moving&#8221; with the box over time, it is not due
 to their having a velocity that tracks the box change, but only due to
-the remapping.  By contrast, setting <I>remap</I> to <I>v</I> is typically
+the remapping.  By contrast, setting <em>remap</em> to <em>v</em> is typically
 appropriate for fluids, where you want the atoms to respond to the
 change in box size/shape on their own and acquire a velocity that
 matches the box change, so that their motion will naturally track the
-box without explicit remapping of their coordinates.
-</P>
-<P>IMPORTANT NOTE: When non-equilibrium MD (NEMD) simulations are
-performed using this fix, the option "remap v" should normally be
-used.  This is because <A HREF = "fix_nvt_sllod.html">fix nvt/sllod</A> adjusts the
+box without explicit remapping of their coordinates.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">When non-equilibrium MD (NEMD) simulations are
+performed using this fix, the option &#8220;remap v&#8221; should normally be
+used.  This is because <a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a> adjusts the
 atom positions and velocities to induce a velocity profile that
 matches the changing box size/shape.  Thus atom coordinates should NOT
 be remapped by fix deform, but velocities SHOULD be when atoms cross
 periodic boundaries, since that is consistent with maintaining the
 velocity profile already created by fix nvt/sllod.  LAMMPS will warn
-you if the <I>remap</I> setting is not consistent with fix nvt/sllod.
-</P>
-<P>IMPORTANT NOTE: For non-equilibrium MD (NEMD) simulations using "remap
-v" it is usually desirable that the fluid (or flowing material,
+you if the <em>remap</em> setting is not consistent with fix nvt/sllod.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">For non-equilibrium MD (NEMD) simulations using &#8220;remap
+v&#8221; it is usually desirable that the fluid (or flowing material,
 e.g. granular particles) stream with a velocity profile consistent
 with the deforming box.  As mentioned above, using a thermostat such
-as <A HREF = "fix_nvt_sllod.html">fix nvt/sllod</A> or <A HREF = "doc/fix_langevin.html">fix
-lavgevin</A> (with a bias provided by <A HREF = "compute_temp_deform.html">compute
-temp/deform</A>), will typically accomplish
+as <a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a> or <code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">lavgevin</span></code> (with a bias provided by <a class="reference internal" href="compute_temp_deform.html"><em>compute temp/deform</em></a>), will typically accomplish
 that.  If you do not use a thermostat, then there is no driving force
 pushing the atoms to flow in a manner consistent with the deforming
 box.  E.g. for a shearing system the box deformation velocity may vary
 from 0 at the bottom to 10 at the top of the box.  But the stream
 velocity profile of the atoms may vary from -5 at the bottom to +5 at
-the top.  You can monitor these effects using the <A HREF = "fix_ave_spatial.html">fix
-ave/spatial</A>, <A HREF = "compute_temp_deform.html">compute
-temp/deform</A>, and <A HREF = "compute_temp_profile.html">compute
-temp/profile</A> commands.  One way to induce
+the top.  You can monitor these effects using the <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>, <a class="reference internal" href="compute_temp_deform.html"><em>compute temp/deform</em></a>, and <a class="reference internal" href="compute_temp_profile.html"><em>compute temp/profile</em></a> commands.  One way to induce
 atoms to stream consistent with the box deformation is to give them an
-initial velocity profile, via the <A HREF = "velocity.html">velocity ramp</A>
+initial velocity profile, via the <a class="reference internal" href="velocity.html"><em>velocity ramp</em></a>
 command, that matches the box deformation rate.  This also typically
 helps the system come to equilibrium more quickly, even if a
-thermostat is used.
-</P>
-<P>IMPORTANT NOTE: If a <A HREF = "fix_rigid.html">fix rigid</A> is defined for rigid
-bodies, and <I>remap</I> is set to <I>x</I>, then the center-of-mass coordinates
+thermostat is used.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If a <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> is defined for rigid
+bodies, and <em>remap</em> is set to <em>x</em>, then the center-of-mass coordinates
 of rigid bodies will be remapped to the changing simulation box.  This
 will be done regardless of whether atoms in the rigid bodies are in
 the fix deform group or not.  The velocity of the centers of mass are
-not remapped even if <I>remap</I> is set to <I>v</I>, since <A HREF = "fix_nvt_sllod.html">fix
-nvt/sllod</A> does not currently do anything special
+not remapped even if <em>remap</em> is set to <em>v</em>, since <a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a> does not currently do anything special
 for rigid particles.  If you wish to perform a NEMD simulation of
 rigid particles, you can either thermostat them independently or
-include a background fluid and thermostat the fluid via <A HREF = "fix_nvt_sllod.html">fix
-nvt/sllod</A>.
-</P>
-<P>The <I>flip</I> keyword allows the tilt factors for a triclinic box to
+include a background fluid and thermostat the fluid via <a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a>.</p>
+</div>
+<p>The <em>flip</em> keyword allows the tilt factors for a triclinic box to
 exceed half the distance of the parallel box length, as discussed
-above.  If the <I>flip</I> value is set to <I>yes</I>, the bound is enforced by
-flipping the box when it is exceeded.  If the <I>flip</I> value is set to
-<I>no</I>, the tilt will continue to change without flipping.  Note that if
+above.  If the <em>flip</em> value is set to <em>yes</em>, the bound is enforced by
+flipping the box when it is exceeded.  If the <em>flip</em> value is set to
+<em>no</em>, the tilt will continue to change without flipping.  Note that if
 you apply large deformations, this means the box shape can tilt
 dramatically LAMMPS will run less efficiently, due to the large volume
-of communication needed to acquire ghost atoms around a processor's
+of communication needed to acquire ghost atoms around a processor&#8217;s
 irregular-shaped sub-domain.  For extreme values of tilt, LAMMPS may
-also lose atoms and generate an error.
-</P>
-<P>The <I>units</I> keyword determines the meaning of the distance units used
-to define various arguments.  A <I>box</I> value selects standard distance
-units as defined by the <A HREF = "units.html">units</A> command, e.g. Angstroms for
-units = real or metal.  A <I>lattice</I> value means the distance units are
-in lattice spacings.  The <A HREF = "lattice.html">lattice</A> command must have
+also lose atoms and generate an error.</p>
+<p>The <em>units</em> keyword determines the meaning of the distance units used
+to define various arguments.  A <em>box</em> value selects standard distance
+units as defined by the <a class="reference internal" href="units.html"><em>units</em></a> command, e.g. Angstroms for
+units = real or metal.  A <em>lattice</em> value means the distance units are
+in lattice spacings.  The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have
 been previously used to define the lattice spacing.  Note that the
-units choice also affects the <I>vel</I> style parameters since it is
+units choice also affects the <em>vel</em> style parameters since it is
 defined in terms of distance/time.  Also note that the units keyword
-does not affect the <I>variable</I> style.  You should use the <I>xlat</I>,
-<I>ylat</I>, <I>zlat</I> keywords of the <A HREF = "thermo_style.html">thermo_style</A>
-command if you want to include lattice spacings in a variable formula.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+does not affect the <em>variable</em> style.  You should use the <em>xlat</em>,
+<em>ylat</em>, <em>zlat</em> keywords of the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a>
+command if you want to include lattice spacings in a variable formula.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.
-</P>
-<P>This fix can perform deformation over multiple runs, using the <I>start</I>
-and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
-<A HREF = "run.html">run</A> command for details of how to do this.
-</P>
-<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>You cannot apply x, y, or z deformations to a dimension that is
-shrink-wrapped via the <A HREF = "boundary.html">boundary</A> comamnd.
-</P>
-<P>You cannot apply xy, yz, or xz deformations to a 2nd dimension (y in
-xy) that is shrink-wrapped via the <A HREF = "boundary.html">boundary</A> comamnd.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "change_box.html">change_box</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are remap = x, flip = yes, and units = lattice.
-</P>
-</HTML>
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.</p>
+<p>This fix can perform deformation over multiple runs, using the <em>start</em>
+and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
+<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
+<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>You cannot apply x, y, or z deformations to a dimension that is
+shrink-wrapped via the <a class="reference internal" href="boundary.html"><em>boundary</em></a> comamnd.</p>
+<p>You cannot apply xy, yz, or xz deformations to a 2nd dimension (y in
+xy) that is shrink-wrapped via the <a class="reference internal" href="boundary.html"><em>boundary</em></a> comamnd.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="change_box.html"><em>change_box</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are remap = x, flip = yes, and units = lattice.</p>
+</div>
+</div>
+
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diff --git a/doc/fix_deposit.html b/doc/fix_deposit.html
index 93a498194a..e586ff546d 100644
--- a/doc/fix_deposit.html
+++ b/doc/fix_deposit.html
@@ -1,189 +1,289 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-
-
-<HR>
-
-<H3>fix deposit command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID deposit N type M seed keyword values ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>deposit = style name of this fix command 
-
-<LI>N = # of atoms or molecules to insert 
-
-<LI>type = atom type to assign to inserted atoms (offset for moleclue insertion) 
-
-<LI>M = insert a single atom or molecule every M steps 
-
-<LI>seed = random # seed (positive integer) 
-
-<LI>one or more keyword/value pairs may be appended to args 
-
-<LI>keyword = <I>region</I> or <I>id</I> or <I>global</I> or <I>local</I> or <I>near</I> or <I>attempt</I> or <I>rate</I> or <I>vx</I> or <I>vy</I> or <I>vz</I> or <I>mol</I> or <I>rigid</I> or <I>shake</I> or <I>units</I> 
-
-<PRE>  <I>region</I> value = region-ID
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix deposit command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-deposit-command">
+<span id="index-0"></span><h1>fix deposit command<a class="headerlink" href="#fix-deposit-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID deposit N type M seed keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>deposit = style name of this fix command</li>
+<li>N = # of atoms or molecules to insert</li>
+<li>type = atom type to assign to inserted atoms (offset for moleclue insertion)</li>
+<li>M = insert a single atom or molecule every M steps</li>
+<li>seed = random # seed (positive integer)</li>
+<li>one or more keyword/value pairs may be appended to args</li>
+<li>keyword = <em>region</em> or <em>id</em> or <em>global</em> or <em>local</em> or <em>near</em> or <em>attempt</em> or <em>rate</em> or <em>vx</em> or <em>vy</em> or <em>vz</em> or <em>mol</em> or <em>rigid</em> or <em>shake</em> or <em>units</em></li>
+</ul>
+<pre class="literal-block">
+<em>region</em> value = region-ID
     region-ID = ID of region to use as insertion volume
-  <I>id</I> value = <I>max</I> or <I>next</I>
+  <em>id</em> value = <em>max</em> or <em>next</em>
     max = atom ID for new atom(s) is max ID of all current atoms plus one
     next = atom ID for new atom(s) increments by one for every deposition
-  <I>global</I> values = lo hi
+  <em>global</em> values = lo hi
     lo,hi = put new atom/molecule a distance lo-hi above all other atoms (distance units)
-  <I>local</I> values = lo hi delta
+  <em>local</em> values = lo hi delta
     lo,hi = put new atom/molecule a distance lo-hi above any nearby atom beneath it (distance units)
-    delta = lateral distance within which a neighbor is considered "nearby" (distance units)
-  <I>near</I> value = R
+    delta = lateral distance within which a neighbor is considered &quot;nearby&quot; (distance units)
+  <em>near</em> value = R
     R = only insert atom/molecule if further than R from existing particles (distance units)
-  <I>attempt</I> value = Q
+  <em>attempt</em> value = Q
     Q = attempt a single insertion up to Q times
-  <I>rate</I> value = V
+  <em>rate</em> value = V
     V = z velocity (y in 2d) at which insertion volume moves (velocity units)
-  <I>vx</I> values = vxlo vxhi
+  <em>vx</em> values = vxlo vxhi
     vxlo,vxhi = range of x velocities for inserted atom/molecule (velocity units)
-  <I>vy</I> values = vylo vyhi
+  <em>vy</em> values = vylo vyhi
     vylo,vyhi = range of y velocities for inserted atom/molecule (velocity units)
-  <I>vz</I> values = vzlo vzhi
+  <em>vz</em> values = vzlo vzhi
     vzlo,vzhi = range of z velocities for inserted atom/molecule (velocity units)
-  <I>target</I> values = tx ty tz
+  <em>target</em> values = tx ty tz
     tx,ty,tz = location of target point (distance units)
-  <I>mol</I> value = template-ID
-    template-ID = ID of molecule template specified in a separate <A HREF = "molecule.html">molecule</A> command
-  <I>molfrac</I> values = f1 f2 ... fN
+  <em>mol</em> value = template-ID
+    template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><em>molecule</em></a> command
+  <em>molfrac</em> values = f1 f2 ... fN
     f1 to fN = relative probability of creating each of N molecules in template-ID
-  <I>rigid</I> value = fix-ID
-    fix-ID = ID of <A HREF = "fix_rigid.html">fix rigid/small</A> command
-  <I>shake</I> value = fix-ID
-    fix-ID = ID of <A HREF = "fix_shake.html">fix shake</A> command
-  <I>units</I> value = <I>lattice</I> or <I>box</I>
+  <em>rigid</em> value = fix-ID
+    fix-ID = ID of <a class="reference internal" href="fix_rigid.html"><em>fix rigid/small</em></a> command
+  <em>shake</em> value = fix-ID
+    fix-ID = ID of <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command
+  <em>units</em> value = <em>lattice</em> or <em>box</em>
     lattice = the geometry is defined in lattice units
-    box = the geometry is defined in simulation box units 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 3 all deposit 1000 2 100 29494 region myblock local 1.0 1.0 1.0 units box
+    box = the geometry is defined in simulation box units
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 3 all deposit 1000 2 100 29494 region myblock local 1.0 1.0 1.0 units box
 fix 2 newatoms deposit 10000 1 500 12345 region disk near 2.0 vz -1.0 -0.8
-fix 4 sputter deposit 1000 2 500 12235 region sphere vz -1.0 -1.0 target 5.0 5.0 0.0 units lattice 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Insert a single atom or molecule into the simulation domain every M
+fix 4 sputter deposit 1000 2 500 12235 region sphere vz -1.0 -1.0 target 5.0 5.0 0.0 units lattice
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Insert a single atom or molecule into the simulation domain every M
 timesteps until N atoms or molecules have been inserted.  This is
 useful for simulating deposition onto a surface.  For the remainder of
 this doc page, a single inserted atom or molecule is referred to as a
-"particle".
-</P>
-<P>If inserted particles are individual atoms, they are assigned the
+&#8220;particle&#8221;.</p>
+<p>If inserted particles are individual atoms, they are assigned the
 specified atom type.  If they are molecules, the type of each atom in
 the inserted molecule is specified in the file read by the
-<A HREF = "molecule.html">molecule</A> command, and those values are added to the
+<a class="reference internal" href="molecule.html"><em>molecule</em></a> command, and those values are added to the
 specified atom type.  E.g. if the file specifies atom types 1,2,3, and
 those are the atom types you want for inserted molecules, then specify
-<I>type</I> = 0.  If you specify <I>type</I> = 2, the in the inserted molecule
-will have atom types 3,4,5.
-</P>
-<P>All atoms in the inserted particle are assigned to two groups: the
-default group "all" and the group specified in the fix deposit command
-(which can also be "all").
-</P>
-<P>If you are computing temperature values which include inserted
+<em>type</em> = 0.  If you specify <em>type</em> = 2, the in the inserted molecule
+will have atom types 3,4,5.</p>
+<p>All atoms in the inserted particle are assigned to two groups: the
+default group &#8220;all&#8221; and the group specified in the fix deposit command
+(which can also be &#8220;all&#8221;).</p>
+<p>If you are computing temperature values which include inserted
 particles, you will want to use the
-<A HREF = "compute_modify.html">compute_modify</A> dynamic option, which insures the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> dynamic option, which insures the
 current number of atoms is used as a normalizing factor each time the
-temperature is computed.
-</P>
-<P>Care must be taken that inserted particles are not too near existing
+temperature is computed.</p>
+<p>Care must be taken that inserted particles are not too near existing
 atoms, using the options described below.  When inserting particles
 above a surface in a non-periodic box (see the
-<A HREF = "boundary.html">boundary</A> command), the possibility of a particle
+<a class="reference internal" href="boundary.html"><em>boundary</em></a> command), the possibility of a particle
 escaping the surface and flying upward should be considered, since the
 particle may be lost or the box size may grow infinitely large.  A
-<A HREF = "fix_wall_reflect.html">fix wall/reflect</A> command can be used to
+<a class="reference internal" href="fix_wall_reflect.html"><em>fix wall/reflect</em></a> command can be used to
 prevent this behavior.  Note that if a shrink-wrap boundary is used,
 it is OK to insert the new particle outside the box, however the box
 will immediately be expanded to include the new particle. When
 simulating a sputtering experiment it is probably more realistic to
-ignore those atoms using the <A HREF = "thermo_modify.html">thermo_modify</A>
-command with the <I>lost ignore</I> option and a fixed
-<A HREF = "boundary.html">boundary</A>.
-</P>
-<P>The fix deposit command must use the <I>region</I> keyword to define an
+ignore those atoms using the <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>
+command with the <em>lost ignore</em> option and a fixed
+<a class="reference internal" href="boundary.html"><em>boundary</em></a>.</p>
+<p>The fix deposit command must use the <em>region</em> keyword to define an
 insertion volume.  The specified region must have been previously
-defined with a <A HREF = "region.html">region</A> command.  It must be defined with
-side = <I>in</I>.
-</P>
-<P>IMPORTANT NOTE: LAMMPS checks that the specified region is wholly
+defined with a <a class="reference internal" href="region.html"><em>region</em></a> command.  It must be defined with
+side = <em>in</em>.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">LAMMPS checks that the specified region is wholly
 inside the simulation box.  It can do this correctly for orthonormal
-simulation boxes.  However for <A HREF = "Section_howto.html#howto_12">triclinic
-boxes</A>, it only tests against the larger
+simulation boxes.  However for <a class="reference internal" href="Section_howto.html#howto-12"><span>triclinic boxes</span></a>, it only tests against the larger
 orthonormal box that bounds the tilted simulation box.  If the
 specified region includes volume outside the tilted box, then an
-insertion will likely fail, leading to a "lost atoms" error.  Thus for
+insertion will likely fail, leading to a &#8220;lost atoms&#8221; error.  Thus for
 triclinic boxes you should insure the specified region is wholly
-inside the simulation box.
-</P>
-<P>Individual atoms are inserted, unless the <I>mol</I> keyword is used.  It
-specifies a <I>template-ID</I> previously defined using the
-<A HREF = "molecule.html">molecule</A> command, which reads files that define one or
+inside the simulation box.</p>
+</div>
+<p>Individual atoms are inserted, unless the <em>mol</em> keyword is used.  It
+specifies a <em>template-ID</em> previously defined using the
+<a class="reference internal" href="molecule.html"><em>molecule</em></a> command, which reads files that define one or
 more molecules.  The coordinates, atom types, charges, etc, as well as
 any bond/angle/etc and special neighbor information for the molecule
 can be specified in the molecule file.  See the
-<A HREF = "molecule.html">molecule</A> command for details.  The only settings
+<a class="reference internal" href="molecule.html"><em>molecule</em></a> command for details.  The only settings
 required to be in each file are the coordinates and types of atoms in
-the molecule.
-</P>
-<P>If the molecule template contains more than one molecule, the relative
+the molecule.</p>
+<p>If the molecule template contains more than one molecule, the relative
 probability of depositing each molecule can be specified by the
-<I>molfrac</I> keyword.  N relative probablities, each from 0.0 to 1.0, are
+<em>molfrac</em> keyword.  N relative probablities, each from 0.0 to 1.0, are
 specified, where N is the number of molecules in the template.  Each
 time a molecule is deposited, a random number is used to sample from
-the list of relative probabilities.  The N values must sum to 1.0.
-</P>
-<P>If you wish to insert molecules via the <I>mol</I> keyword, that will be
-treated as rigid bodies, use the <I>rigid</I> keyword, specifying as its
-value the ID of a separate <A HREF = "fix_rigid_small.html">fix rigid/small</A>
-command which also appears in your input script.
-</P>
-<P>If you wish to insert molecules via the <I>mol</I> keyword, that will have
-their bonds or angles constrained via SHAKE, use the <I>shake</I> keyword,
-specifying as its value the ID of a separate <A HREF = "fix_shake.html">fix
-shake</A> command which also appears in your input script.
-</P>
-<P>Each timestep a particle is inserted, the coordinates for its atoms
+the list of relative probabilities.  The N values must sum to 1.0.</p>
+<p>If you wish to insert molecules via the <em>mol</em> keyword, that will be
+treated as rigid bodies, use the <em>rigid</em> keyword, specifying as its
+value the ID of a separate <code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">rigid/small</span></code>
+command which also appears in your input script.</p>
+<p>If you wish to insert molecules via the <em>mol</em> keyword, that will have
+their bonds or angles constrained via SHAKE, use the <em>shake</em> keyword,
+specifying as its value the ID of a separate <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command which also appears in your input script.</p>
+<p>Each timestep a particle is inserted, the coordinates for its atoms
 are chosen as follows.  For insertion of individual atoms, the
-"position" referred to in the following description is the coordinate
-of the atom.  For insertion of molecule, the "position" is the
-geometric center of the molecule; see the <A HREF = "molecule.html">molecule</A> doc
+&#8220;position&#8221; referred to in the following description is the coordinate
+of the atom.  For insertion of molecule, the &#8220;position&#8221; is the
+geometric center of the molecule; see the <a class="reference internal" href="molecule.html"><em>molecule</em></a> doc
 page for details.  A random rotation of the molecule around its center
 point is performed, which determines the coordinates all the
-individual atoms.
-</P>
-<P>A random position within the region insertion volume is generated.  If
-neither the <I>global</I> or <I>local</I> keyword is used, the random position
-is the trial position.  If the <I>global</I> keyword is used, the random
+individual atoms.</p>
+<p>A random position within the region insertion volume is generated.  If
+neither the <em>global</em> or <em>local</em> keyword is used, the random position
+is the trial position.  If the <em>global</em> keyword is used, the random
 x,y values are used, but the z position of the new particle is set
 above the highest current atom in the simulation by a distance
 randomly chosen between lo/hi.  (For a 2d simulation, this is done for
-the y position.)  If the <I>local</I> keyword is used, the z position is
+the y position.)  If the <em>local</em> keyword is used, the z position is
 set a distance between lo/hi above the highest current atom in the
-simulation that is "nearby" the chosen x,y position.  In this context,
-"nearby" means the lateral distance (in x,y) between the new and old
-particles is less than the <I>delta</I> setting.
-</P>
-<P>Once a trial x,y,z position has been selected, the insertion is only
+simulation that is &#8220;nearby&#8221; the chosen x,y position.  In this context,
+&#8220;nearby&#8221; means the lateral distance (in x,y) between the new and old
+particles is less than the <em>delta</em> setting.</p>
+<p>Once a trial x,y,z position has been selected, the insertion is only
 performed if no current atom in the simulation is within a distance R
 of any atom in the new particle, including the effect of periodic
-boundary conditions if applicable.  R is defined by the <I>near</I>
+boundary conditions if applicable.  R is defined by the <em>near</em>
 keyword.  Note that the default value for R is 0.0, which will allow
 atoms to strongly overlap if you are inserting where other atoms are
 present.  This distance test is performed independently for each atom
@@ -191,102 +291,159 @@ in an inserted molecule, based on the randomly rotated configuration
 of the molecule.  If this test fails, a new random position within the
 insertion volume is chosen and another trial is made.  Up to Q
 attempts are made.  If the particle is not successfully inserted,
-LAMMPS prints a warning message.
-</P>
-<P>IMPORTANT NOTE: If you are inserting finite size particles or a
+LAMMPS prints a warning message.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you are inserting finite size particles or a
 molecule or rigid body consisting of finite-size particles, then you
 should typically set R larger than the distance at which any inserted
 particle may overlap with either a previouly inserted particle or an
 existing particle.  LAMMPS will issue a warning if R is smaller than
-this value, based on the radii of existing and inserted particles.
-</P>
-<P>The <I>rate</I> option moves the insertion volume in the z direction (3d)
+this value, based on the radii of existing and inserted particles.</p>
+</div>
+<p>The <em>rate</em> option moves the insertion volume in the z direction (3d)
 or y direction (2d).  This enables particles to be inserted from a
 successively higher height over time.  Note that this parameter is
-ignored if the <I>global</I> or <I>local</I> keywords are used, since those
-options choose a z-coordinate for insertion independently.
-</P>
-<P>The vx, vy, and vz components of velocity for the inserted particle
-are set using the values specified for the <I>vx</I>, <I>vy</I>, and <I>vz</I>
+ignored if the <em>global</em> or <em>local</em> keywords are used, since those
+options choose a z-coordinate for insertion independently.</p>
+<p>The vx, vy, and vz components of velocity for the inserted particle
+are set using the values specified for the <em>vx</em>, <em>vy</em>, and <em>vz</em>
 keywords.  Note that normally, new particles should be a assigned a
 negative vertical velocity so that they move towards the surface.  For
 molecules, the same velocity is given to every particle (no rotation
-or bond vibration).
-</P>
-<P>If the <I>target</I> option is used, the velocity vector of the inserted
+or bond vibration).</p>
+<p>If the <em>target</em> option is used, the velocity vector of the inserted
 particle is changed so that it points from the insertion position
 towards the specified target point.  The magnitude of the velocity is
 unchanged.  This can be useful, for example, for simulating a
 sputtering process.  E.g. the target point can be far away, so that
 all incident particles strike the surface as if they are in an
-incident beam of particles at a prescribed angle.
-</P>
-<P>The <I>id</I> keyword determines how atom IDs and molecule IDs are assigned
+incident beam of particles at a prescribed angle.</p>
+<p>The <em>id</em> keyword determines how atom IDs and molecule IDs are assigned
 to newly deposited particles.  Molecule IDs are only assigned if
-molecules are being inserted.  For the <I>max</I> setting, the atom and
+molecules are being inserted.  For the <em>max</em> setting, the atom and
 molecule IDs of all current atoms are checked.  Atoms in the new
 particle are assigned IDs starting with the current maximum plus one.
 If a molecule is inserted it is assigned an ID = current maximum plus
 one.  This means that if particles leave the system, the new IDs may
-replace the lost ones.  For the <I>next</I> setting, the maximum ID of any
+replace the lost ones.  For the <em>next</em> setting, the maximum ID of any
 atom and molecule is stored at the time the fix is defined.  Each time
 a new particle is added, this value is incremented to assign IDs to
 the new atom(s) or molecule.  Thus atom and molecule IDs for deposited
 particles will be consecutive even if particles leave the system over
-time.
-</P>
-<P>The <I>units</I> keyword determines the meaning of the distance units used
-for the other deposition parameters.  A <I>box</I> value selects standard
-distance units as defined by the <A HREF = "units.html">units</A> command,
-e.g. Angstroms for units = real or metal.  A <I>lattice</I> value means the
-distance units are in lattice spacings.  The <A HREF = "lattice.html">lattice</A>
+time.</p>
+<p>The <em>units</em> keyword determines the meaning of the distance units used
+for the other deposition parameters.  A <em>box</em> value selects standard
+distance units as defined by the <a class="reference internal" href="units.html"><em>units</em></a> command,
+e.g. Angstroms for units = real or metal.  A <em>lattice</em> value means the
+distance units are in lattice spacings.  The <a class="reference internal" href="lattice.html"><em>lattice</em></a>
 command must have been previously used to define the lattice spacing.
 Note that the units choice affects all the keyword values that have
-units of distance or velocity.
-</P>
-<P>IMPORTANT NOTE: If you are monitoring the temperature of a system
+units of distance or velocity.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you are monitoring the temperature of a system
 where the atom count is changing due to adding particles, you
-typically should use the <A HREF = "compute_modify.html">compute_modify dynamic
-yes</A> command for the temperature compute you are
-using.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>This fix writes the state of the deposition to <A HREF = "restart.html">binary restart
-files</A>.  This includes information about how many
+typically should use the <a class="reference internal" href="compute_modify.html"><em>compute_modify dynamic yes</em></a> command for the temperature compute you are
+using.</p>
+</div>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>This fix writes the state of the deposition to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  This includes information about how many
 particles have been depositied, the random number generator seed, the
 next timestep for deposition, etc.  See the
-<A HREF = "read_restart.html">read_restart</A> command for info on how to re-specify
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for info on how to re-specify
 a fix in an input script that reads a restart file, so that the
-operation of the fix continues in an uninterrupted fashion.
-</P>
-<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
+operation of the fix continues in an uninterrupted fashion.</p>
+<p>None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options are relevant to this
 fix.  No global or per-atom quantities are stored by this fix for
-access by various <A HREF = "Section_howto.html#howto_15">output commands</A>.  No
-parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the MISC package.  It is only enabled if LAMMPS
-was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>The specified insertion region cannot be a "dynamic" region, as
-defined by the <A HREF = "region.html">region</A> command.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_pour.html">fix_pour</A>, <A HREF = "region.html">region</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>Insertions are performed for individual atoms, i.e. no <I>mol</I> setting
-is defined.  If the <I>mol</I> keyword is used, the default for <I>molfrac</I>
+access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No
+parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the MISC package.  It is only enabled if LAMMPS
+was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>The specified insertion region cannot be a &#8220;dynamic&#8221; region, as
+defined by the <a class="reference internal" href="region.html"><em>region</em></a> command.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_pour.html"><em>fix_pour</em></a>, <a class="reference internal" href="region.html"><em>region</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>Insertions are performed for individual atoms, i.e. no <em>mol</em> setting
+is defined.  If the <em>mol</em> keyword is used, the default for <em>molfrac</em>
 is an equal probabilities for all molecules in the template.
 Additional option defaults are id = max, delta = 0.0, near = 0.0,
 attempt = 10, rate = 0.0, vx = 0.0 0.0, vy = 0.0 0.0, vz = 0.0 0.0,
-and units = lattice.
-</P>
-</HTML>
+and units = lattice.</p>
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\ No newline at end of file
diff --git a/doc/fix_drag.html b/doc/fix_drag.html
index adef7e6576..0aea7127ac 100644
--- a/doc/fix_drag.html
+++ b/doc/fix_drag.html
@@ -1,66 +1,246 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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-
-
-<HR>
-
-<H3>fix drag command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID drag x y z fmag delta 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>drag = style name of this fix command
-<LI>x,y,z = coord to drag atoms towards
-<LI>fmag = magnitude of force to apply to each atom (force units)
-<LI>delta = cutoff distance inside of which force         is not applied (distance units) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix center small-molecule drag 0.0 10.0 0.0 5.0 2.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Apply a force to each atom in a group to drag it towards the point
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix drag command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-drag-command">
+<span id="index-0"></span><h1>fix drag command<a class="headerlink" href="#fix-drag-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID drag x y z fmag delta
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>drag = style name of this fix command</li>
+<li>x,y,z = coord to drag atoms towards</li>
+<li>fmag = magnitude of force to apply to each atom (force units)</li>
+<li>delta = cutoff distance inside of which force         is not applied (distance units)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix center small-molecule drag 0.0 10.0 0.0 5.0 2.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Apply a force to each atom in a group to drag it towards the point
 (x,y,z).  The magnitude of the force is specified by fmag.  If an atom
 is closer than a distance delta to the point, then the force is not
-applied.
-</P>
-<P>Any of the x,y,z values can be specified as NULL which means do not
+applied.</p>
+<p>Any of the x,y,z values can be specified as NULL which means do not
 include that dimension in the distance calculation or force
-application.
-</P>
-<P>This command can be used to steer one or more atoms to a new location
-in the simulation.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
-are relevant to this fix.
-</P>
-<P>This fix computes a global 3-vector of forces, which can be accessed
-by various <A HREF = "Section_howto.html#howto_15">output commands</A>.  This is the
+application.</p>
+<p>This command can be used to steer one or more atoms to a new location
+in the simulation.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+are relevant to this fix.</p>
+<p>This fix computes a global 3-vector of forces, which can be accessed
+by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  This is the
 total force on the group of atoms by the drag force.  The vector
-values calculated by this fix are "extensive".
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B> 
-</P>
-<P><A HREF = "fix_spring.html">fix spring</A>, <A HREF = "fix_spring_self.html">fix spring/self</A>, 
-<A HREF = "fix_spring_rg.html">fix spring/rg</A>, <A HREF = "fix_smd.html">fix smd</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+values calculated by this fix are &#8220;extensive&#8221;.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_spring.html"><em>fix spring</em></a>, <a class="reference internal" href="fix_spring_self.html"><em>fix spring/self</em></a>,
+<a class="reference internal" href="fix_spring_rg.html"><em>fix spring/rg</em></a>, <a class="reference internal" href="fix_smd.html"><em>fix smd</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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+
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+
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+      </div>
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+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
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\ No newline at end of file
diff --git a/doc/fix_drude.html b/doc/fix_drude.html
index 398abd701e..352319bd16 100644
--- a/doc/fix_drude.html
+++ b/doc/fix_drude.html
@@ -1,60 +1,235 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
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+        
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix drude command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID drude flag1 flag2 ... flagN 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>drude = style name of this fix command
-<LI>tag = Drude flag for each atom type (1 to N) in the system 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all drude 1 1 0 1 0 2 2 2
-fix 1 all drude C C N C N D D D 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Assign each atom type in the system to be one of 3 kinds of atoms
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix drude command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-drude-command">
+<span id="index-0"></span><h1>fix drude command<a class="headerlink" href="#fix-drude-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID drude flag1 flag2 ... flagN
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>drude = style name of this fix command</li>
+<li>tag = Drude flag for each atom type (1 to N) in the system</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all drude 1 1 0 1 0 2 2 2
+fix 1 all drude C C N C N D D D
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Assign each atom type in the system to be one of 3 kinds of atoms
 within the Drude polarization model.  This compute is designed to be
-used with the <A HREF = "tutorial_drude.html">thermalized Drude oscillator
-model</A>.  Polarizable models in LAMMPS
-are described in <A HREF = "Section_howto.html#howto_25">this Section</A>.
-</P>
-<P>The three possible types can be designated with an integer (0,1,2)
-or capital letter (N,C,D):
-</P>
-<UL><LI>0 or N = non-polarizable atom (not part of Drude model)
-<LI>1 or C = Drude core
-<LI>2 or D = Drude electron 
-</UL>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix should be invoked before any other commands that implement
-the Drude oscillator model, such as <A HREF = "fix_langevin_drude.html">fix
-langevin_drude</A>, <A HREF = "fix_drude_transform.html">fix
-drude/transform</A>, <A HREF = "compute_temp_drude.html">compute
-temp/drude</A>, <A HREF = "pair_thole.html">pair_style
-thole</A>.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_langevin_drude.html">fix langevin_drude</A>, <A HREF = "fix_drude_transform.html">fix
-drude/transform</A>, <A HREF = "compute_temp_drude.html">compute
-temp/drude</A>, <A HREF = "pair_thole.html">pair_style
-thole</A>
-</P>
-<P><B>Default:</B> None
-</P>
-</HTML>
+used with the <a class="reference internal" href="tutorial_drude.html"><em>thermalized Drude oscillator model</em></a>.  Polarizable models in LAMMPS
+are described in <a class="reference internal" href="Section_howto.html#howto-25"><span>this Section</span></a>.</p>
+<p>The three possible types can be designated with an integer (0,1,2)
+or capital letter (N,C,D):</p>
+<ul class="simple">
+<li>0 or N = non-polarizable atom (not part of Drude model)</li>
+<li>1 or C = Drude core</li>
+<li>2 or D = Drude electron</li>
+</ul>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix should be invoked before any other commands that implement
+the Drude oscillator model, such as <a class="reference internal" href="fix_langevin_drude.html"><em>fix langevin_drude</em></a>, <a class="reference internal" href="fix_drude_transform.html"><em>fix drude/transform</em></a>, <a class="reference internal" href="compute_temp_drude.html"><em>compute temp/drude</em></a>, <a class="reference internal" href="pair_thole.html"><em>pair_style thole</em></a>.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_langevin_drude.html"><em>fix langevin_drude</em></a>, <a class="reference internal" href="fix_drude_transform.html"><em>fix drude/transform</em></a>, <a class="reference internal" href="compute_temp_drude.html"><em>compute temp/drude</em></a>, <a class="reference internal" href="pair_thole.html"><em>pair_style thole</em></a></p>
+<p><strong>Default:</strong> None</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+
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+
+        </div>
+      </div>
+
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+
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+  
+
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+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
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\ No newline at end of file
diff --git a/doc/fix_drude_transform.html b/doc/fix_drude_transform.html
index f19e5df09c..c5cac524d1 100644
--- a/doc/fix_drude_transform.html
+++ b/doc/fix_drude_transform.html
@@ -1,171 +1,335 @@
-<HTML>
-<script type="text/javascript"
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-  MathJax.Hub.Config({ TeX: { equationNumbers: {autoNumber: "AMS"} } });
-</script>
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+        
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+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
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+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix drude/transform/direct command 
-</H3>
-<H3>fix drude/transform/inverse command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID style keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>style = <I>drude/transform/direct</I> or <I>drude/transform/inverse</I> 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 3 all drude/transform/direct
-fix 1 all drude/transform/inverse 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Transform the coordinates of Drude oscillators from real to reduced
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix drude/transform/direct command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-drude-transform-direct-command">
+<span id="index-0"></span><h1>fix drude/transform/direct command<a class="headerlink" href="#fix-drude-transform-direct-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-drude-transform-inverse-command">
+<h1>fix drude/transform/inverse command<a class="headerlink" href="#fix-drude-transform-inverse-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID style keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>style = <em>drude/transform/direct</em> or <em>drude/transform/inverse</em></li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 3 all drude/transform/direct
+fix 1 all drude/transform/inverse
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Transform the coordinates of Drude oscillators from real to reduced
 and back for thermalizing the Drude oscillators as described in
-<A HREF = "#Lamoureux">(Lamoureux)</A> using a Nose-Hoover thermostat.  This fix is
-designed to be used with the <A HREF = "tutorial_drude.html">thermalized Drude oscillator
-model</A>.  Polarizable models in LAMMPS are
-described in <A HREF = "Section_howto.html#howto_25">this Section</A>.
-</P>
-<P>Drude oscillators are a pair of atoms representing a single
+<a class="reference internal" href="tutorial_drude.html#lamoureux"><span>(Lamoureux)</span></a> using a Nose-Hoover thermostat.  This fix is
+designed to be used with the <a class="reference internal" href="tutorial_drude.html"><em>thermalized Drude oscillator model</em></a>.  Polarizable models in LAMMPS are
+described in <a class="reference internal" href="Section_howto.html#howto-25"><span>this Section</span></a>.</p>
+<p>Drude oscillators are a pair of atoms representing a single
 polarizable atom.  Ideally, the mass of Drude particles would vanish
 and their positions would be determined self-consistently by iterative
-minimization of the energy, the cores' positions being fixed.  It is
+minimization of the energy, the cores&#8217; positions being fixed.  It is
 however more efficient and it yields comparable results, if the Drude
 oscillators (the motion of the Drude particle relative to the core)
 are thermalized at a low temperature.  In that case, the Drude
-particles need a small mass.
-</P>
-<P>The thermostats act on the reduced degrees of freedom, which are
+particles need a small mass.</p>
+<p>The thermostats act on the reduced degrees of freedom, which are
 defined by the following equations.  Note that in these equations
 upper case denotes atomic or center of mass values and lower case
 denotes Drude particle or dipole values. Primes denote the transformed
-(reduced) values, while bare letters denote the original values.
-</P>
-<P>Masses: \begin{equation} M' = M + m \end{equation}
-\begin{equation} m' = \frac {M\, m } {M'} \end{equation}
-Positions: \begin{equation} X' = \frac {M\, X + m\, x} {M'}
-\end{equation} \begin{equation} x' = x - X \end{equation}
-Velocities: \begin{equation} V' = \frac {M\, V + m\, v} {M'}
-\end{equation} \begin{equation} v' = v - V \end{equation}
-Forces: \begin{equation} F' = F + f \end{equation}
-\begin{equation} f' = \frac { M\, f - m\, F} {M'}
-\end{equation}
-</P>
-<P>This transform conserves the total kinetic energy
-\begin{equation} \frac 1 2 \, (M\, V^2\ + m\, v^2) 
-= \frac 1 2 \, (M'\, V'^2\ + m'\, v'^2) \end{equation}
+(reduced) values, while bare letters denote the original values.</p>
+<p>Masses: begin{equation} M&#8217; = M + m end{equation}
+begin{equation} m&#8217; = frac {M, m } {M&#8217;} end{equation}
+Positions: begin{equation} X&#8217; = frac {M, X + m, x} {M&#8217;}
+end{equation} begin{equation} x&#8217; = x - X end{equation}
+Velocities: begin{equation} V&#8217; = frac {M, V + m, v} {M&#8217;}
+end{equation} begin{equation} v&#8217; = v - V end{equation}
+Forces: begin{equation} F&#8217; = F + f end{equation}
+begin{equation} f&#8217; = frac { M, f - m, F} {M&#8217;}
+end{equation}</p>
+<p>This transform conserves the total kinetic energy
+begin{equation} frac 1 2 , (M, V^2+ m, v^2)
+= frac 1 2 , (M&#8217;, V&#8217;^2+ m&#8217;, v&#8217;^2) end{equation}
 and the virial defined with absolute positions
-\begin{equation} X\, F + x\, f = X'\, F' + x'\, f' \end{equation} 
-</P>
-<HR>
-
-<P>This fix requires each atom know whether it is a Drude particle or
-not.  You must therefore use the <A HREF = "fix_drude.html">fix drude</A> command to
-specify the Drude status of each atom type.
-</P>
-<P>IMPORTANT NOTE: only the Drude core atoms need to be in the group
+begin{equation} X, F + x, f = X&#8217;, F&#8217; + x&#8217;, f&#8217; end{equation}</p>
+<hr class="docutils" />
+<p>This fix requires each atom know whether it is a Drude particle or
+not.  You must therefore use the <a class="reference internal" href="fix_drude.html"><em>fix drude</em></a> command to
+specify the Drude status of each atom type.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">only the Drude core atoms need to be in the group
 specified for this fix. A Drude electron will be transformed together
 with its cores even if it is not itself in the group.  It is safe to
 include Drude electrons or non-polarizable atoms in the group. The
-non-polarizable atoms will simply not be transformed.
-</P>
-<HR>
-
-<P>This fix does NOT perform time integration. It only transform masses,
+non-polarizable atoms will simply not be transformed.</p>
+</div>
+<hr class="docutils" />
+<p>This fix does NOT perform time integration. It only transform masses,
 coordinates, velocities and forces. Thus you must use separate time
-integration fixes, like <A HREF = "fix_nve.html">fix nve</A> or <A HREF = "fix_nh.html">fix
-npt</A> to actually update the velocities and positions of
+integration fixes, like <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> or <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> to actually update the velocities and positions of
 atoms.  In order to thermalize the reduced degrees of freedom at
 different temperatures, two Nose-Hoover thermostats must be defined,
-acting on two distinct groups.
-</P>
-<P>IMPORTANT NOTE: The <I>fix drude/transform/direct</I> command must appear
-before any Nose-Hoover thermostating fixes.  The <I>fix
-drude/transform/inverse</I> command must appear after any Nose-Hoover
-thermostating fixes.
-</P>
-<P>Example:
-</P>
-<PRE>fix fDIRECT all drude/transform/direct
+acting on two distinct groups.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The <em>fix drude/transform/direct</em> command must appear
+before any Nose-Hoover thermostating fixes.  The <em>fix
+drude/transform/inverse</em> command must appear after any Nose-Hoover
+thermostating fixes.</p>
+</div>
+<p>Example:</p>
+<div class="highlight-python"><div class="highlight"><pre>fix fDIRECT all drude/transform/direct
 fix fNVT gCORES nvt temp 300.0 300.0 100.0
 fix fNVT gDRUDES nvt temp 1.0 1.0 100.0
 fix fINVERSE all drude/transform/inverse
 compute TDRUDE all temp/drude
-thermo_style custom step cpu etotal ke pe ebond ecoul elong press vol temp c_TDRUDE[1] c_TDRUDE[2] 
-</PRE>
-<P>In this example, <I>gCORES</I> is the group of the atom cores and <I>gDRUDES</I>
+thermo_style custom step cpu etotal ke pe ebond ecoul elong press vol temp c_TDRUDE[1] c_TDRUDE[2]
+</pre></div>
+</div>
+<p>In this example, <em>gCORES</em> is the group of the atom cores and <em>gDRUDES</em>
 is the group of the Drude particles (electrons). The centers of mass
 of the Drude oscillators will be thermostated at 300.0 and the
 internal degrees of freedom will be thermostated at 1.0.  The
 temperatures of cores and Drude particles, in center-of-mass and
-relatice coordinates, are calculated using <A HREF = "compute_temp_drude.html">compute
-temp/drude</A>
-</P>
-<P>In addition, if you want to use a barostat to simulate a system at
-constant pressure, only one of the Nose-Hoover fixes must be <I>npt</I>,
-the other one should be <I>nvt</I>. You must add a <I>compute temp/com</I> and a
-<I>fix_modify</I> command so that the temperature of the <I>npt</I> fix be just
+relatice coordinates, are calculated using <a class="reference internal" href="compute_temp_drude.html"><em>compute temp/drude</em></a></p>
+<p>In addition, if you want to use a barostat to simulate a system at
+constant pressure, only one of the Nose-Hoover fixes must be <em>npt</em>,
+the other one should be <em>nvt</em>. You must add a <em>compute temp/com</em> and a
+<em>fix_modify</em> command so that the temperature of the <em>npt</em> fix be just
 that of its group but the pressure be the overall pressure
-<I>thermo_press</I>.
-</P>
-<P>Example:
-</P>
-<PRE>compute cTEMP_CORE gCORES temp/com
+<em>thermo_press</em>.</p>
+<p>Example:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute cTEMP_CORE gCORES temp/com
 fix fDIRECT all drude/transform/direct
 fix fNPT gCORES npt temp 298.0 298.0 100.0 iso 1.0 1.0 500.0
 fix_modify fNPT temp cTEMP_CORE press thermo_press
 fix fNVT gDRUDES nvt temp 5.0 5.0 100.0
-fix fINVERSE all drude/transform/inverse 
-</PRE>
-<P>In this example, <I>gCORES</I> is the group of the atom cores and <I>gDRUDES</I>
+fix fINVERSE all drude/transform/inverse
+</pre></div>
+</div>
+<p>In this example, <em>gCORES</em> is the group of the atom cores and <em>gDRUDES</em>
 is the group of the Drude particles. The centers of mass of the Drude
 oscillators will be thermostated at 298.0 and the internal degrees of
 freedom will be thermostated at 5.0. The whole system will be
-barostated at 1.0.
-</P>
-<P>In order to avoid the flying ice cube problem (irreversible transfer
+barostated at 1.0.</p>
+<p>In order to avoid the flying ice cube problem (irreversible transfer
 of linear momentum to the center of mass of the system), you may need
-to add a <I>fix momentum</I> command like such as
-</P>
-<PRE>fix fMOMENTUM all momentum 100 linear 1 1 1 
-</PRE>
-<HR>
+to add a <em>fix momentum</em> command like such as</p>
+<div class="highlight-python"><div class="highlight"><pre>fix fMOMENTUM all momentum 100 linear 1 1 1
+</pre></div>
+</div>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_drude.html"><em>fix drude</em></a>,
+<a class="reference internal" href="fix_langevin_drude.html"><em>fix langevin/drude</em></a>,
+<a class="reference internal" href="compute_temp_drude.html"><em>compute temp/drude</em></a>,
+<a class="reference internal" href="pair_thole.html"><em>pair_style thole</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="lamoureux"><strong>(Lamoureux)</strong> Lamoureux and Roux, J Chem Phys, 119, 3025-3039 (2003).</p>
+</div>
+</div>
 
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_drude.html">fix drude</A>,
-<A HREF = "fix_langevin_drude.html">fix langevin/drude</A>,
-<A HREF = "compute_temp_drude.html">compute temp/drude</A>,
-<A HREF = "pair_thole.html">pair_style thole</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
 
-<A NAME = "Lamoureux"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Lamoureux)</B> Lamoureux and Roux, J Chem Phys, 119, 3025-3039 (2003).
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+
+</footer>
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+        </div>
+      </div>
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\ No newline at end of file
diff --git a/doc/fix_dt_reset.html b/doc/fix_dt_reset.html
index 039327b172..c9b8194dfa 100644
--- a/doc/fix_dt_reset.html
+++ b/doc/fix_dt_reset.html
@@ -1,96 +1,274 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-
-
-<HR>
-
-<H3>fix dt/reset command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID dt/reset N Tmin Tmax Xmax keyword values ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>dt/reset = style name of this fix command
-<LI>N = recompute dt every N timesteps
-<LI>Tmin = minimum dt allowed which can be NULL (time units)
-<LI>Tmax = maximum dt allowed which can be NULL (time units)
-<LI>Xmax = maximum distance for an atom to move in one timestep (distance units)
-<LI>zero or more keyword/value pairs may be appended
-<LI>keyword = <I>units</I> 
-</UL>
-<PRE>  <I>units</I> value = <I>lattice</I> or <I>box</I>
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix dt/reset command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
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+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-dt-reset-command">
+<span id="index-0"></span><h1>fix dt/reset command<a class="headerlink" href="#fix-dt-reset-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID dt/reset N Tmin Tmax Xmax keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>dt/reset = style name of this fix command</li>
+<li>N = recompute dt every N timesteps</li>
+<li>Tmin = minimum dt allowed which can be NULL (time units)</li>
+<li>Tmax = maximum dt allowed which can be NULL (time units)</li>
+<li>Xmax = maximum distance for an atom to move in one timestep (distance units)</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>units</em></li>
+</ul>
+<pre class="literal-block">
+<em>units</em> value = <em>lattice</em> or <em>box</em>
     lattice = Xmax is defined in lattice units
-    box = Xmax is defined in simulation box units 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 5 all dt/reset 10 1.0e-5 0.01 0.1
-fix 5 all dt/reset 10 0.01 2.0 0.2 units box 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Reset the timestep size every N steps during a run, so that no atom
+    box = Xmax is defined in simulation box units
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 5 all dt/reset 10 1.0e-5 0.01 0.1
+fix 5 all dt/reset 10 0.01 2.0 0.2 units box
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Reset the timestep size every N steps during a run, so that no atom
 moves further than Xmax, based on current atom velocities and forces.
 This can be useful when starting from a configuration with overlapping
 atoms, where forces will be large.  Or it can be useful when running
 an impact simulation where one or more high-energy atoms collide with
-a solid, causing a damage cascade.
-</P>
-<P>This fix overrides the timestep size setting made by the
-<A HREF = "timestep.html">timestep</A> command.  The new timestep size <I>dt</I> is
-computed in the following manner.
-</P>
-<P>For each atom, the timestep is computed that would cause it to
-displace <I>Xmax</I> on the next integration step, as a function of its
+a solid, causing a damage cascade.</p>
+<p>This fix overrides the timestep size setting made by the
+<a class="reference internal" href="timestep.html"><em>timestep</em></a> command.  The new timestep size <em>dt</em> is
+computed in the following manner.</p>
+<p>For each atom, the timestep is computed that would cause it to
+displace <em>Xmax</em> on the next integration step, as a function of its
 current velocity and force.  Since performing this calculation exactly
 would require the solution to a quartic equation, a cheaper estimate
-is generated.  The estimate is conservative in that the atom's
-displacement is guaranteed not to exceed <I>Xmax</I>, though it may be
-smaller.
-</P>
-<P>Given this putative timestep for each atom, the minimum timestep value
-across all atoms is computed.  Then the <I>Tmin</I> and <I>Tmax</I> bounds are
+is generated.  The estimate is conservative in that the atom&#8217;s
+displacement is guaranteed not to exceed <em>Xmax</em>, though it may be
+smaller.</p>
+<p>Given this putative timestep for each atom, the minimum timestep value
+across all atoms is computed.  Then the <em>Tmin</em> and <em>Tmax</em> bounds are
 applied, if specified.  If one (or both) is specified as NULL, it is
-not applied.
-</P>
-<P>When the <A HREF = "run_style.html">run style</A> is <I>respa</I>, this fix resets the
+not applied.</p>
+<p>When the <a class="reference internal" href="run_style.html"><em>run style</em></a> is <em>respa</em>, this fix resets the
 outer loop (largest) timestep, which is the same timestep that the
-<A HREF = "timestep.html">timestep</A> command sets.
-</P>
-<P>Note that the cumulative simulation time (in time units), which
+<a class="reference internal" href="timestep.html"><em>timestep</em></a> command sets.</p>
+<p>Note that the cumulative simulation time (in time units), which
 accounts for changes in the timestep size as a simulation proceeds,
-can be accessed by the <A HREF = "thermo_style.html">thermo_style time</A> keyword.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
-are relevant to this fix.
-</P>
-<P>This fix computes a global scalar which can be accessed by various
-<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar stores
-the last timestep on which the timestep was reset to a new value.
-</P>
-<P>The scalar value calculated by this fix is "intensive".
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "timestep.html">timestep</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults is units = lattice.
-</P>
-</HTML>
+can be accessed by the <a class="reference internal" href="thermo_style.html"><em>thermo_style time</em></a> keyword.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+are relevant to this fix.</p>
+<p>This fix computes a global scalar which can be accessed by various
+<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar stores
+the last timestep on which the timestep was reset to a new value.</p>
+<p>The scalar value calculated by this fix is &#8220;intensive&#8221;.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="timestep.html"><em>timestep</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults is units = lattice.</p>
+</div>
+</div>
+
+
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+          </div>
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diff --git a/doc/fix_efield.html b/doc/fix_efield.html
index 339e4db521..c89f9c011c 100644
--- a/doc/fix_efield.html
+++ b/doc/fix_efield.html
@@ -1,170 +1,328 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
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-
-
-<HR>
-
-<H3>fix efield command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID efield ex ey ez keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>efield = style name of this fix command 
-
-<LI>ex,ey,ez = E-field component values (electric field units) 
-
-<LI>any of ex,ey,ez can be a variable (see below) 
-
-<LI>zero or more keyword/value pairs may be appended to args 
-
-<LI>keyword = <I>region</I> or <I>energy</I> 
-
-<PRE>  <I>region</I> value = region-ID
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix efield command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-efield-command">
+<span id="index-0"></span><h1>fix efield command<a class="headerlink" href="#fix-efield-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID efield ex ey ez keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>efield = style name of this fix command</li>
+<li>ex,ey,ez = E-field component values (electric field units)</li>
+<li>any of ex,ey,ez can be a variable (see below)</li>
+<li>zero or more keyword/value pairs may be appended to args</li>
+<li>keyword = <em>region</em> or <em>energy</em></li>
+</ul>
+<pre class="literal-block">
+<em>region</em> value = region-ID
     region-ID = ID of region atoms must be in to have added force
-  <I>energy</I> value = v_name
-    v_name = variable with name that calculates the potential energy of each atom in the added E-field 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix kick external-field efield 1.0 0.0 0.0
-fix kick external-field efield 0.0 0.0 v_oscillate 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Add a force F = qE to each charged atom in the group due to an
+  <em>energy</em> value = v_name
+    v_name = variable with name that calculates the potential energy of each atom in the added E-field
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix kick external-field efield 1.0 0.0 0.0
+fix kick external-field efield 0.0 0.0 v_oscillate
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Add a force F = qE to each charged atom in the group due to an
 external electric field being applied to the system.  If the system
 contains point-dipoles, also add a torque on the dipoles due to the
-external electric field.
-</P>
-<P>For charges, any of the 3 quantities defining the E-field components
+external electric field.</p>
+<p>For charges, any of the 3 quantities defining the E-field components
 can be specified as an equal-style or atom-style
-<A HREF = "variable.html">variable</A>, namely <I>ex</I>, <I>ey</I>, <I>ez</I>.  If the value is a
+<a class="reference internal" href="variable.html"><em>variable</em></a>, namely <em>ex</em>, <em>ey</em>, <em>ez</em>.  If the value is a
 variable, it should be specified as v_name, where name is the variable
 name.  In this case, the variable will be evaluated each timestep, and
-its value used to determine the E-field component.
-</P>
-<P>For point-dipoles, equal-style variables can be used, but atom-style
+its value used to determine the E-field component.</p>
+<p>For point-dipoles, equal-style variables can be used, but atom-style
 variables are not currently supported, since they imply a spatial
 gradient in the electric field which means additional terms with
 gradients of the field are required for the force and torque on
-dipoles.
-</P>
-<P>Equal-style variables can specify formulas with various mathematical
-functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
+dipoles.</p>
+<p>Equal-style variables can specify formulas with various mathematical
+functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
 keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent E-field.
-</P>
-<P>Atom-style variables can specify the same formulas as equal-style
+time.  Thus it is easy to specify a time-dependent E-field.</p>
+<p>Atom-style variables can specify the same formulas as equal-style
 variables but can also include per-atom values, such as atom
 coordinates.  Thus it is easy to specify a spatially-dependent E-field
-with optional time-dependence as well.
-</P>
-<P>If the <I>region</I> keyword is used, the atom must also be in the
-specified geometric <A HREF = "region.html">region</A> in order to have force added
-to it.
-</P>
-<HR>
-
-<P>Adding a force or torque to atoms implies a change in their potential
-energy as they move or rotate due to the applied E-field.
-</P>
-<P>For dynamics via the "run" command, this energy can be optionally
-added to the system's potential energy for thermodynamic output (see
-below).  For energy minimization via the "minimize" command, this
-energy must be added to the system's potential energy to formulate a
-self-consistent minimization problem (see below).
-</P>
-<P>The <I>energy</I> keyword is not allowed if the added field is a constant
+with optional time-dependence as well.</p>
+<p>If the <em>region</em> keyword is used, the atom must also be in the
+specified geometric <a class="reference internal" href="region.html"><em>region</em></a> in order to have force added
+to it.</p>
+<hr class="docutils" />
+<p>Adding a force or torque to atoms implies a change in their potential
+energy as they move or rotate due to the applied E-field.</p>
+<p>For dynamics via the &#8220;run&#8221; command, this energy can be optionally
+added to the system&#8217;s potential energy for thermodynamic output (see
+below).  For energy minimization via the &#8220;minimize&#8221; command, this
+energy must be added to the system&#8217;s potential energy to formulate a
+self-consistent minimization problem (see below).</p>
+<p>The <em>energy</em> keyword is not allowed if the added field is a constant
 vector (ex,ey,ez), with all components defined as numeric constants
 and not as variables.  This is because LAMMPS can compute the energy
 for each charged particle directly as E = -x dot qE = -q (x*ex + y*ey
 + z*ez), so that -Grad(E) = F.  Similarly for point-dipole particles
 the energy can be computed as E = -mu dot E = -(mux*ex + muy*ey +
-muz*ez).
-</P>
-<P>The <I>energy</I> keyword is optional if the added force is defined with
+muz*ez).</p>
+<p>The <em>energy</em> keyword is optional if the added force is defined with
 one or more variables, and if you are performing dynamics via the
-<A HREF = "run.html">run</A> command.  If the keyword is not used, LAMMPS will set
-the energy to 0.0, which is typically fine for dynamics.
-</P>
-<P>The <I>energy</I> keyword is required if the added force is defined with
+<a class="reference internal" href="run.html"><em>run</em></a> command.  If the keyword is not used, LAMMPS will set
+the energy to 0.0, which is typically fine for dynamics.</p>
+<p>The <em>energy</em> keyword is required if the added force is defined with
 one or more variables, and you are performing energy minimization via
-the "minimize" command for charged particles.  It is not required for
+the &#8220;minimize&#8221; command for charged particles.  It is not required for
 point-dipoles, but a warning is issued since the minimizer in LAMMPS
 does not rotate dipoles, so you should not expect to be able to
-minimize the orientation of dipoles in an applied electric field.
-</P>
-<P>The <I>energy</I> keyword specifies the name of an atom-style
-<A HREF = "variable.html">variable</A> which is used to compute the energy of each
-atom as function of its position.  Like variables used for <I>ex</I>, <I>ey</I>,
-<I>ez</I>, the energy variable is specified as v_name, where name is the
-variable name.
-</P>
-<P>Note that when the <I>energy</I> keyword is used during an energy
+minimize the orientation of dipoles in an applied electric field.</p>
+<p>The <em>energy</em> keyword specifies the name of an atom-style
+<a class="reference internal" href="variable.html"><em>variable</em></a> which is used to compute the energy of each
+atom as function of its position.  Like variables used for <em>ex</em>, <em>ey</em>,
+<em>ez</em>, the energy variable is specified as v_name, where name is the
+variable name.</p>
+<p>Note that when the <em>energy</em> keyword is used during an energy
 minimization, you must insure that the formula defined for the
-atom-style <A HREF = "variable.html">variable</A> is consistent with the force
+atom-style <a class="reference internal" href="variable.html"><em>variable</em></a> is consistent with the force
 variable formulas, i.e. that -Grad(E) = F.  For example, if the force
 due to the electric field were a spring-like F = kx, then the energy
-formula should be E = -0.5kx^2.  If you don't do this correctly, the
-minimization will not converge properly.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
-fix to add the potential "energy" inferred by the added force due to
-the electric field to the system's potential energy as part of
-<A HREF = "thermo_style.html">thermodynamic output</A>.  This is a fictitious
-quantity but is needed so that the <A HREF = "minimize.html">minimize</A> command
+formula should be E = -0.5kx^2.  If you don&#8217;t do this correctly, the
+minimization will not converge properly.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
+fix to add the potential &#8220;energy&#8221; inferred by the added force due to
+the electric field to the system&#8217;s potential energy as part of
+<a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.  This is a fictitious
+quantity but is needed so that the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command
 can include the forces added by this fix in a consistent manner.
 I.e. there is a decrease in potential energy when atoms move in the
-direction of the added force due to the electric field.
-</P>
-<P>This fix computes a global scalar and a global 3-vector of forces,
-which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  The scalar is the potential
+direction of the added force due to the electric field.</p>
+<p>This fix computes a global scalar and a global 3-vector of forces,
+which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the potential
 energy discussed above.  The vector is the total force added to the
 group of atoms.  The scalar and vector values calculated by this fix
-are "extensive".
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.
-</P>
-<P>The forces due to this fix are imposed during an energy minimization,
-invoked by the <A HREF = "minimize.html">minimize</A> command.  You should not
+are &#8220;extensive&#8221;.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
+<p>The forces due to this fix are imposed during an energy minimization,
+invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.  You should not
 specify force components with a variable that has time-dependence for
 use with a minimizer, since the minimizer increments the timestep as
-the iteration count during the minimization.
-</P>
-<P>IMPORTANT NOTE: If you want the fictitious potential energy associated
+the iteration count during the minimization.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you want the fictitious potential energy associated
 with the added forces to be included in the total potential energy of
 the system (the quantity being minimized), you MUST enable the
-<A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option for this fix.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the MISC package.  It is only enabled if LAMMPS
-was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_addforce.html">fix addforce</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option for this fix.</p>
+</div>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the MISC package.  It is only enabled if LAMMPS
+was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_addforce.html"><em>fix addforce</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
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+        };
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\ No newline at end of file
diff --git a/doc/fix_enforce2d.html b/doc/fix_enforce2d.html
index 87b0546b43..bbbd2809ba 100644
--- a/doc/fix_enforce2d.html
+++ b/doc/fix_enforce2d.html
@@ -1,74 +1,249 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+  
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix enforce2d command 
-</H3>
-<H3>fix enforce2d/cuda command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID enforce2d 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>enforce2d = style name of this fix command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 5 all enforce2d 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Zero out the z-dimension velocity and force on each atom in the group.
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix enforce2d command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-enforce2d-command">
+<span id="index-0"></span><h1>fix enforce2d command<a class="headerlink" href="#fix-enforce2d-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-enforce2d-cuda-command">
+<h1>fix enforce2d/cuda command<a class="headerlink" href="#fix-enforce2d-cuda-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID enforce2d
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>enforce2d = style name of this fix command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 5 all enforce2d
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Zero out the z-dimension velocity and force on each atom in the group.
 This is useful when running a 2d simulation to insure that atoms do
-not move from their initial z coordinate.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I> suffix are functionally the same as the
+not move from their initial z coordinate.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em> suffix are functionally the same as the
 corresponding style without the suffix.  They have been optimized to
 run faster, depending on your available hardware, as discussed in
-<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.  The
+<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.  The
 accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA package.  They are
-only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+results, except for round-off and precision issues.</p>
+<p>These accelerated styles are part of the USER-CUDA package.  They are
+only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-</P>
-<P>The forces due to this fix are imposed during an energy minimization,
-invoked by the <A HREF = "minimize.html">minimize</A> command.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
+<p>The forces due to this fix are imposed during an energy minimization,
+invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+<p><strong>Related commands:</strong> none</p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+
+</footer>
+
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+      </div>
+
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+
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+  
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+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
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+        };
+    </script>
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\ No newline at end of file
diff --git a/doc/fix_evaporate.html b/doc/fix_evaporate.html
index 5918faffc4..027b461c8e 100644
--- a/doc/fix_evaporate.html
+++ b/doc/fix_evaporate.html
@@ -1,109 +1,279 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix evaporate command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID evaporate N M region-ID seed 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>evaporate = style name of this fix command 
-
-<LI>N = delete atoms every this many timesteps 
-
-<LI>M = number of atoms to delete each time 
-
-<LI>region-ID = ID of region within which to perform deletions 
-
-<LI>seed = random number seed to use for choosing atoms to delete 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<PRE>keyword = <I>molecule</I>
-  <I>molecule</I> value = <I>no</I> or <I>yes</I> 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 solvent evaporate 1000 10 surface 49892
-fix 1 solvent evaporate 1000 10 surface 38277 molecule yes 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Remove M atoms from the simulation every N steps.  This can be used,
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
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+            <a href="Section_commands.html#comm">Commands</a>
+        
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+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-evaporate-command">
+<span id="index-0"></span><h1>fix evaporate command<a class="headerlink" href="#fix-evaporate-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID evaporate N M region-ID seed
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>evaporate = style name of this fix command</li>
+<li>N = delete atoms every this many timesteps</li>
+<li>M = number of atoms to delete each time</li>
+<li>region-ID = ID of region within which to perform deletions</li>
+<li>seed = random number seed to use for choosing atoms to delete</li>
+<li>zero or more keyword/value pairs may be appended</li>
+</ul>
+<pre class="literal-block">
+keyword = <em>molecule</em>
+  <em>molecule</em> value = <em>no</em> or <em>yes</em>
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 solvent evaporate 1000 10 surface 49892
+fix 1 solvent evaporate 1000 10 surface 38277 molecule yes
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Remove M atoms from the simulation every N steps.  This can be used,
 for example, to model evaporation of solvent particles or moleclues
 (i.e. drying) of a system.  Every N steps, the number of atoms in the
 fix group and within the specifed region are counted.  M of these are
 chosen at random and deleted.  If there are less than M eligible
-particles, then all of them are deleted.
-</P>
-<P>If the setting for the <I>molecule</I> keyword is <I>no</I>, then only single
+particles, then all of them are deleted.</p>
+<p>If the setting for the <em>molecule</em> keyword is <em>no</em>, then only single
 atoms are deleted.  In this case, you should insure you do not delete
 only a portion of a molecule (only some of its atoms), or LAMMPS will
 soon generate an error when it tries to find those atoms.  LAMMPS will
 warn you if any of the atoms eligible for deletion have a non-zero
-molecule ID, but does not check for this at the time of deletion.
-</P>
-<P>If the setting for the <I>molecule</I> keyword is <I>yes</I>, then when an atom
+molecule ID, but does not check for this at the time of deletion.</p>
+<p>If the setting for the <em>molecule</em> keyword is <em>yes</em>, then when an atom
 is chosen for deletion, the entire molecule it is part of is deleted.
 The count of deleted atoms is incremented by the number of atoms in
-the molecule, which may make it exceed <I>M</I>.  If the molecule ID of the
+the molecule, which may make it exceed <em>M</em>.  If the molecule ID of the
 chosen atom is 0, then it is assumed to not be part of a molecule, and
-just the single atom is deleted.
-</P>
-<P>As an example, if you wish to delete 10 water molecules every <I>N</I>
-steps, you should set <I>M</I> to 30.  If only the water's oxygen atoms
+just the single atom is deleted.</p>
+<p>As an example, if you wish to delete 10 water molecules every <em>N</em>
+steps, you should set <em>M</em> to 30.  If only the water&#8217;s oxygen atoms
 were in the fix group, then two hydrogen atoms would be deleted when
 an oxygen atom is selected for deletion, whether the hydrogens are
-inside the evaporation region or not.
-</P>
-<P>Note that neighbor lists are re-built on timesteps that atoms are
+inside the evaporation region or not.</p>
+<p>Note that neighbor lists are re-built on timesteps that atoms are
 removed.  Thus you should not remove atoms too frequently or you will
-incur overhead due to the cost of building neighbor lists.
-</P>
-<P>IMPORTANT NOTE: If you are monitoring the temperature of a system
+incur overhead due to the cost of building neighbor lists.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you are monitoring the temperature of a system
 where the atom count is changing due to evaporation, you typically
-should use the <A HREF = "compute_modify.html">compute_modify dynamic yes</A>
-command for the temperature compute you are using.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
-are relevant to this fix.
-</P>
-<P>This fix computes a global scalar, which can be accessed by various
-<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
+should use the <a class="reference internal" href="compute_modify.html"><em>compute_modify dynamic yes</em></a>
+command for the temperature compute you are using.</p>
+</div>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+are relevant to this fix.</p>
+<p>This fix computes a global scalar, which can be accessed by various
+<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
 cummulative number of deleted atoms.  The scalar value calculated by
-this fix is "intensive".
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the MISC package.  It is only enabled if LAMMPS
-was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_deposit.html">fix deposit</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are molecule = no.
-</P>
-</HTML>
+this fix is &#8220;intensive&#8221;.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the MISC package.  It is only enabled if LAMMPS
+was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are molecule = no.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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\ No newline at end of file
diff --git a/doc/fix_external.html b/doc/fix_external.html
index 717bc456e4..afdcf9d3ea 100644
--- a/doc/fix_external.html
+++ b/doc/fix_external.html
@@ -1,163 +1,322 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix external command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID external mode args 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>external = style name of this fix command 
-
-<LI>mode = <I>pf/callback</I> or <I>pf/array</I> 
-
-<PRE>  <I>pf/callback</I> args = Ncall Napply
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix external command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-external-command">
+<span id="index-0"></span><h1>fix external command<a class="headerlink" href="#fix-external-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID external mode args
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>external = style name of this fix command</li>
+<li>mode = <em>pf/callback</em> or <em>pf/array</em></li>
+</ul>
+<pre class="literal-block">
+<em>pf/callback</em> args = Ncall Napply
     Ncall = make callback every Ncall steps
     Napply = apply callback forces every Napply steps
-  <I>pf/array</I> args = Napply
-    Napply = apply array forces every Napply steps 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all external pf/callback 1 1
+  <em>pf/array</em> args = Napply
+    Napply = apply array forces every Napply steps
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all external pf/callback 1 1
 fix 1 all external pf/callback 100 1
-fix 1 all external pf/array 10 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This fix allows external programs that are running LAMMPS through its
-<A HREF = "Section_howto.html#howto_19">library interface</A> to modify certain
+fix 1 all external pf/array 10
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This fix allows external programs that are running LAMMPS through its
+<a class="reference internal" href="Section_howto.html#howto-19"><span>library interface</span></a> to modify certain
 LAMMPS properties on specific timesteps, similar to the way other
-fixes do.  The external driver can be a <A HREF = "Section_howto.html#howto_19">C/C++ or Fortran
-program</A> or a <A HREF = "Section_python.html">Python
-script</A>.
-</P>
-<HR>
-
-<P>If mode is <I>pf/callback</I> then the fix will make a callback every
-<I>Ncall</I> timesteps or minimization iterations to the external program.
+fixes do.  The external driver can be a <a class="reference internal" href="Section_howto.html#howto-19"><span>C/C++ or Fortran program</span></a> or a <a class="reference internal" href="Section_python.html"><em>Python script</em></a>.</p>
+<hr class="docutils" />
+<p>If mode is <em>pf/callback</em> then the fix will make a callback every
+<em>Ncall</em> timesteps or minimization iterations to the external program.
 The external program computes forces on atoms by setting values in an
 array owned by the fix.  The fix then adds these forces to each atom
-in the group, once every <I>Napply</I> steps, similar to the way the <A HREF = "fix_addforce.html">fix
-addforce</A> command works.  Note that if <I>Ncall</I> >
-<I>Napply</I>, the force values produced by one callback will persist, and
-be used multiple times to update atom forces.
-</P>
-<P>The callback function "foo" is invoked by the fix as:
-</P>
-<PRE>foo(void *ptr, bigint timestep, int nlocal, int *ids, double **x, double **fexternal); 
-</PRE>
-<P>The arguments are as follows:
-</P>
-<UL><LI>ptr = pointer provided by and simply passed back to external driver
-<LI>timestep = current LAMMPS timestep
-<LI>nlocal = # of atoms on this processor
-<LI>ids = list of atom IDs on this processor
-<LI>x = coordinates of atoms on this processor
-<LI>fexternal = forces to add to atoms on this processor 
-</UL>
-<P>Note that timestep is a "bigint" which is defined in src/lmptype.h,
-typically as a 64-bit integer.
-</P>
-<P>Fexternal are the forces returned by the driver program.
-</P>
-<P>The fix has a set_callback() method which the external driver can call
+in the group, once every <em>Napply</em> steps, similar to the way the <a class="reference internal" href="fix_addforce.html"><em>fix addforce</em></a> command works.  Note that if <em>Ncall</em> &gt;
+<em>Napply</em>, the force values produced by one callback will persist, and
+be used multiple times to update atom forces.</p>
+<p>The callback function &#8220;foo&#8221; is invoked by the fix as:</p>
+<div class="highlight-python"><div class="highlight"><pre>foo(void *ptr, bigint timestep, int nlocal, int *ids, double **x, double **fexternal);
+</pre></div>
+</div>
+<p>The arguments are as follows:</p>
+<ul class="simple">
+<li>ptr = pointer provided by and simply passed back to external driver</li>
+<li>timestep = current LAMMPS timestep</li>
+<li>nlocal = # of atoms on this processor</li>
+<li>ids = list of atom IDs on this processor</li>
+<li>x = coordinates of atoms on this processor</li>
+<li>fexternal = forces to add to atoms on this processor</li>
+</ul>
+<p>Note that timestep is a &#8220;bigint&#8221; which is defined in src/lmptype.h,
+typically as a 64-bit integer.</p>
+<p>Fexternal are the forces returned by the driver program.</p>
+<p>The fix has a set_callback() method which the external driver can call
 to pass a pointer to its foo() function.  See the
 couple/lammps_quest/lmpqst.cpp file in the LAMMPS distribution for an
 example of how this is done.  This sample application performs
 classical MD using quantum forces computed by a density functional
-code <A HREF = "http://dft.sandia.gov/Quest">Quest</A>.
-</P>
-
-
-<HR>
-
-<P>If mode is <I>pf/array</I> then the fix simply stores force values in an
+code <a class="reference external" href="http://dft.sandia.gov/Quest">Quest</a>.</p>
+<hr class="docutils" />
+<p>If mode is <em>pf/array</em> then the fix simply stores force values in an
 array.  The fix adds these forces to each atom in the group, once
-every <I>Napply</I> steps, similar to the way the <A HREF = "fix_addforce.html">fix
-addforce</A> command works.
-</P>
-<P>The name of the public force array provided by the FixExternal
-class is
-</P>
-<PRE>double **fexternal; 
-</PRE>
-<P>It is allocated by the FixExternal class as an (N,3) array where N is
+every <em>Napply</em> steps, similar to the way the <a class="reference internal" href="fix_addforce.html"><em>fix addforce</em></a> command works.</p>
+<p>The name of the public force array provided by the FixExternal
+class is</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">double</span> <span class="o">**</span><span class="n">fexternal</span><span class="p">;</span>
+</pre></div>
+</div>
+<p>It is allocated by the FixExternal class as an (N,3) array where N is
 the number of atoms owned by a processor.  The 3 corresponds to the
-fx, fy, fz components of force.
-</P>
-<P>It is up to the external program to set the values in this array to
+fx, fy, fz components of force.</p>
+<p>It is up to the external program to set the values in this array to
 the desired quantities, as often as desired.  For example, the driver
 program might perform an MD run in stages of 1000 timesteps each.  In
-between calls to the LAMMPS <A HREF = "run.html">run</A> command, it could retrieve
+between calls to the LAMMPS <a class="reference internal" href="run.html"><em>run</em></a> command, it could retrieve
 atom coordinates from LAMMPS, compute forces, set values in fexternal,
-etc.
-</P>
-<HR>
-
-<P>To use this fix during energy minimization, the energy corresponding
+etc.</p>
+<hr class="docutils" />
+<p>To use this fix during energy minimization, the energy corresponding
 to the added forces must also be set so as to be consistent with the
-added forces.  Otherwise the minimization will not converge correctly.
-</P>
-<P>This can be done from the external driver by calling this public
-method of the FixExternal class:
-</P>
-<PRE>void set_energy(double eng); 
-</PRE>
-<P>where eng is the potential energy.  Eng is an extensive quantity,
+added forces.  Otherwise the minimization will not converge correctly.</p>
+<p>This can be done from the external driver by calling this public
+method of the FixExternal class:</p>
+<div class="highlight-python"><div class="highlight"><pre>void set_energy(double eng);
+</pre></div>
+</div>
+<p>where eng is the potential energy.  Eng is an extensive quantity,
 meaning it should be the sum over per-atom energies of all affected
-atoms.  It should also be provided in <A HREF = "units.html">energy units</A>
+atoms.  It should also be provided in <a class="reference internal" href="units.html"><em>energy units</em></a>
 consistent with the simulation.  See the details below for how to
-insure this energy setting is used appropriately in a minimization.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
-fix to add the potential "energy" set by the external driver to the
-system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
-output</A>.  This is a fictitious quantity but is
-needed so that the <A HREF = "minimize.html">minimize</A> command can include the
+insure this energy setting is used appropriately in a minimization.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
+fix to add the potential &#8220;energy&#8221; set by the external driver to the
+system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.  This is a fictitious quantity but is
+needed so that the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command can include the
 forces added by this fix in a consistent manner.  I.e. there is a
 decrease in potential energy when atoms move in the direction of the
-added force.
-</P>
-<P>This fix computes a global scalar which can be accessed by various
-<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
+added force.</p>
+<p>This fix computes a global scalar which can be accessed by various
+<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
 potential energy discussed above.  The scalar stored by this fix
-is "extensive".
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.
-</P>
-<P>The forces due to this fix are imposed during an energy minimization,
-invoked by the <A HREF = "minimize.html">minimize</A> command. 
-</P>
-<P>IMPORTANT NOTE: If you want the fictitious potential energy associated
+is &#8220;extensive&#8221;.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
+<p>The forces due to this fix are imposed during an energy minimization,
+invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you want the fictitious potential energy associated
 with the added forces to be included in the total potential energy of
 the system (the quantity being minimized), you MUST enable the
-<A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option for this fix.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option for this fix.</p>
+</div>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+<p><strong>Related commands:</strong> none</p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
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\ No newline at end of file
diff --git a/doc/fix_freeze.html b/doc/fix_freeze.html
index ec829e4102..19100caf1b 100644
--- a/doc/fix_freeze.html
+++ b/doc/fix_freeze.html
@@ -1,93 +1,263 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix freeze command 
-</H3>
-<H3>fix freeze/cuda command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID freeze 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>freeze = style name of this fix command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 2 bottom freeze 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Zero out the force and torque on a granular particle.  This is useful
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix freeze command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-freeze-command">
+<span id="index-0"></span><h1>fix freeze command<a class="headerlink" href="#fix-freeze-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-freeze-cuda-command">
+<h1>fix freeze/cuda command<a class="headerlink" href="#fix-freeze-cuda-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID freeze
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>freeze = style name of this fix command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 2 bottom freeze
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Zero out the force and torque on a granular particle.  This is useful
 for preventing certain particles from moving in a simulation.  The
-<A HREF = "pair_gran.html">granular pair styles</A> also detect if this fix has been
+<a class="reference internal" href="pair_gran.html"><em>granular pair styles</em></a> also detect if this fix has been
 defined and compute interactions between frozen and non-frozen
 particles appropriately, as if the frozen particle has infinite mass.
 A similar functionality for normal (point) particles can be obtained
-using <A HREF = "fix_setforce.html">fix setforce</A>.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I> suffix are functionally the same as the
+using <a class="reference internal" href="fix_setforce.html"><em>fix setforce</em></a>.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em> suffix are functionally the same as the
 corresponding style without the suffix.  They have been optimized to
 run faster, depending on your available hardware, as discussed in
-<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.  The
+<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.  The
 accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA package.  They are
-only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
-are relevant to this fix.
-</P>
-<P>This fix computes a global 3-vector of forces, which can be accessed
-by various <A HREF = "Section_howto.html#howto_15">output commands</A>.  This is the
+results, except for round-off and precision issues.</p>
+<p>These accelerated styles are part of the USER-CUDA package.  They are
+only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+are relevant to this fix.</p>
+<p>This fix computes a global 3-vector of forces, which can be accessed
+by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  This is the
 total force on the group of atoms before the forces on individual
 atoms are changed by the fix.  The vector values calculated by this
-fix are "extensive".
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the GRANULAR package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>There can only be a single freeze fix defined.  This is because other
-the <A HREF = "pair_gran.html">granular pair styles</A> treat frozen particles
+fix are &#8220;extensive&#8221;.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the GRANULAR package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>There can only be a single freeze fix defined.  This is because other
+the <a class="reference internal" href="pair_gran.html"><em>granular pair styles</em></a> treat frozen particles
 differently and need to be able to reference a single group to which
-this fix is applied.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "atom_style.html">atom_style sphere</A>, <A HREF = "fix_setforce.html">fix setforce</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+this fix is applied.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a>, <a class="reference internal" href="fix_setforce.html"><em>fix setforce</em></a></p>
+<p><strong>Default:</strong> none</p>
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-
-
-<HR>
-
-<H3>fix gcmc command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID gcmc N X M type seed T mu displace keyword values ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>gcmc = style name of this fix command 
-
-<LI>N = invoke this fix every N steps 
-
-<LI>X = average number of GCMC exchanges to attempt every N steps 
-
-<LI>M = average number of MC moves to attempt every N steps 
-
-<LI>type = atom type to assign to inserted atoms (offset for molecule insertion) 
-
-<LI>seed = random # seed (positive integer) 
-
-<LI>T = temperature of the ideal gas reservoir (temperature units) 
-
-<LI>mu = chemical potential of the ideal gas reservoir (energy units) 
-
-<LI>translate = maximum Monte Carlo translation distance (length units) 
-
-<LI>zero or more keyword/value pairs may be appended to args 
-
-<PRE>keyword = <I>mol</I>, <I>region</I>, <I>maxangle</I>, <I>pressure</I>, <I>fugacity_coeff</I>, <I>full_energy</I>, <I>charge</I>, <I>group</I>, <I>grouptype</I>, or <I>intra_energy</I>
-  <I>mol</I> value = template-ID
-    template-ID = ID of molecule template specified in a separate <A HREF = "molecule.html">molecule</A> command
-  <I>shake</I> value = fix-ID
-    fix-ID = ID of <A HREF = "fix_shake.html">fix shake</A> command
-  <I>region</I> value = region-ID
-    region-ID = ID of region where MC moves are allowed 
-  <I>maxangle</I> value = maximum molecular rotation angle (degrees) 
-  <I>pressure</I> value = pressure of the gas reservoir (pressure units)
-  <I>fugacity_coeff</I> value = fugacity coefficient of the gas reservoir (unitless) 
-  <I>full_energy</I> = compute the entire system energy when performing MC moves
-  <I>charge</I> value = charge of inserted atoms (charge units)
-  <I>group</I> value = group-ID
+      
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+            <a href="Section_commands.html#comm">Commands</a>
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+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-gcmc-command">
+<span id="index-0"></span><h1>fix gcmc command<a class="headerlink" href="#fix-gcmc-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID gcmc N X M type seed T mu displace keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>gcmc = style name of this fix command</li>
+<li>N = invoke this fix every N steps</li>
+<li>X = average number of GCMC exchanges to attempt every N steps</li>
+<li>M = average number of MC moves to attempt every N steps</li>
+<li>type = atom type to assign to inserted atoms (offset for molecule insertion)</li>
+<li>seed = random # seed (positive integer)</li>
+<li>T = temperature of the ideal gas reservoir (temperature units)</li>
+<li>mu = chemical potential of the ideal gas reservoir (energy units)</li>
+<li>translate = maximum Monte Carlo translation distance (length units)</li>
+<li>zero or more keyword/value pairs may be appended to args</li>
+</ul>
+<pre class="literal-block">
+keyword = <em>mol</em>, <em>region</em>, <em>maxangle</em>, <em>pressure</em>, <em>fugacity_coeff</em>, <em>full_energy</em>, <em>charge</em>, <em>group</em>, <em>grouptype</em>, or <em>intra_energy</em>
+  <em>mol</em> value = template-ID
+    template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><em>molecule</em></a> command
+  <em>shake</em> value = fix-ID
+    fix-ID = ID of <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command
+  <em>region</em> value = region-ID
+    region-ID = ID of region where MC moves are allowed
+  <em>maxangle</em> value = maximum molecular rotation angle (degrees)
+  <em>pressure</em> value = pressure of the gas reservoir (pressure units)
+  <em>fugacity_coeff</em> value = fugacity coefficient of the gas reservoir (unitless)
+  <em>full_energy</em> = compute the entire system energy when performing MC moves
+  <em>charge</em> value = charge of inserted atoms (charge units)
+  <em>group</em> value = group-ID
     group-ID = group-ID for inserted atoms (string)
-  <I>grouptype</I> values = type group-ID 
+  <em>grouptype</em> values = type group-ID
     type = atom type (int)
     group-ID = group-ID for inserted atoms (string)
-  <I>intra_energy</I> value = intramolecular energy (energy units)  
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 2 gas gcmc 10 1000 1000 2 29494 298.0 -0.5 0.01
+  <em>intra_energy</em> value = intramolecular energy (energy units)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 2 gas gcmc 10 1000 1000 2 29494 298.0 -0.5 0.01
 fix 3 water gcmc 10 100 100 0 3456543 3.0 -2.5 0.1 mol my_one_water maxangle 180 full_energy
-fix 4 my_gas gcmc 1 10 10 1 123456543 300.0 -12.5 1.0 region disk 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This fix performs grand canonical Monte Carlo (GCMC) exchanges of
+fix 4 my_gas gcmc 1 10 10 1 123456543 300.0 -12.5 1.0 region disk
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This fix performs grand canonical Monte Carlo (GCMC) exchanges of
 atoms or molecules of the given type with an imaginary ideal gas reservoir at
 the specified T and chemical potential (mu) as discussed in
-<A HREF = "#Frenkel">(Frenkel)</A>. If used with the <A HREF = "fix_nh.html">fix nvt</A> command,
+<a class="reference internal" href="fix_ti_spring.html#frenkel"><span>(Frenkel)</span></a>. If used with the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command,
 simulations in the grand canonical ensemble (muVT, constant chemical
 potential, constant volume, and constant temperature) can be
 performed.  Specific uses include computing isotherms in microporous
-materials, or computing vapor-liquid coexistence curves.
-</P>
-<P>Every N timesteps the fix attempts a number of GCMC exchanges (insertions
+materials, or computing vapor-liquid coexistence curves.</p>
+<p>Every N timesteps the fix attempts a number of GCMC exchanges (insertions
 or deletions) of gas atoms or molecules of
 the given type between the simulation cell and the imaginary
 reservoir. It also attempts a number of Monte Carlo
 moves (translations and molecule rotations) of gas of the given type
-within the simulation cell or region.  The average number of 
+within the simulation cell or region.  The average number of
 attempted GCMC exchanges is X. The average number of attempted MC moves is M.
 M should typically be chosen to be
 approximately equal to the expected number of gas atoms or molecules
-of the given type within the simulation cell or region, 
+of the given type within the simulation cell or region,
 which will result in roughly one
-MC translation per atom or molecule per MC cycle.
-</P>
-<P>For MC moves of molecular gasses, rotations and translations are each
+MC translation per atom or molecule per MC cycle.</p>
+<p>For MC moves of molecular gasses, rotations and translations are each
 attempted with 50% probability. For MC moves of atomic gasses,
 translations are attempted 100% of the time. For MC exchanges of
 either molecular or atomic gasses, deletions and insertions are each
-attempted with 50% probability.
-</P>
-<P>All inserted particles are always assigned to two groups: the default group
-"all" and the group specified in the fix gcmc command (which can also
-be "all"). In addition, particles are also added to any groups specified
-by the <I>group</I> and <I>grouptype</I> keywords.
+attempted with 50% probability.</p>
+<p>All inserted particles are always assigned to two groups: the default group
+&#8220;all&#8221; and the group specified in the fix gcmc command (which can also
+be &#8220;all&#8221;). In addition, particles are also added to any groups specified
+by the <em>group</em> and <em>grouptype</em> keywords.
 If inserted particles are individual atoms, they are
 assigned the specified atom type.  If they are molecules, the type of
 each atom in the inserted molecule is specified in the file read by
-the <A HREF = "molecule.html">molecule</A> command, and those values are added to
-the specified atom type.  E.g. if <I>type</I> = 2, and the file specifies
+the <a class="reference internal" href="molecule.html"><em>molecule</em></a> command, and those values are added to
+the specified atom type.  E.g. if <em>type</em> = 2, and the file specifies
 atom types 1,2,3, then the inserted molecule will have atom types
-3,4,5.
-</P>
-<P>This fix cannot be used to perform MC insertions of gas atoms or
+3,4,5.</p>
+<p>This fix cannot be used to perform MC insertions of gas atoms or
 molecules other than the exchanged type, but MC deletions,
 translations, and rotations can be performed on any atom/molecule in
 the fix group.  All atoms in the simulation cell can be moved using
 regular time integration translations, e.g. via
-<A HREF = "fix_nvt.html">fix_nvt</A>, resulting in a hybrid GCMC+MD simulation. A
+<code class="xref doc docutils literal"><span class="pre">fix_nvt</span></code>, resulting in a hybrid GCMC+MD simulation. A
 smaller-than-usual timestep size may be needed when running such a
 hybrid simulation, especially if the inserted molecules are not well
-equilibrated.
-</P>
-<P>This command may optionally use the <I>region</I> keyword to define an 
-exchange and move volume.  The specified region must have been 
-previously defined with a <A HREF = "region.html">region</A> command.  It must be 
-defined with side = <I>in</I>.  Insertion attempts occur only within the 
-specified region. For non-rectangular regions, random trial 
+equilibrated.</p>
+<p>This command may optionally use the <em>region</em> keyword to define an
+exchange and move volume.  The specified region must have been
+previously defined with a <a class="reference internal" href="region.html"><em>region</em></a> command.  It must be
+defined with side = <em>in</em>.  Insertion attempts occur only within the
+specified region. For non-rectangular regions, random trial
 points are generated within the rectangular bounding box until a point is found
 that lies inside the region. If no valid point is generated after 1000 trials,
 no insertion is performed, but it is counted as an attempted insertion.
-Move and deletion attempt candidates are selected 
+Move and deletion attempt candidates are selected
 from gas atoms or molecules within the region. If there are no candidates,
 no move or deletion is performed, but it is counted as an attempt move
-or deletion. If an attempted move places the atom or molecule center-of-mass outside 
-the specified region, a new attempted move is generated. This process is repeated 
-until the atom or molecule center-of-mass is inside the specified region.  
-</P>
-<P>If used with <A HREF = "fix_nvt.html">fix_nvt</A>, the temperature of the imaginary
+or deletion. If an attempted move places the atom or molecule center-of-mass outside
+the specified region, a new attempted move is generated. This process is repeated
+until the atom or molecule center-of-mass is inside the specified region.</p>
+<p>If used with <code class="xref doc docutils literal"><span class="pre">fix_nvt</span></code>, the temperature of the imaginary
 reservoir, T, should be set to be equivalent to the target temperature
-used in <A HREF = "fix_nvt.html">fix_nvt</A>. Otherwise, the imaginary reservoir
-will not be in thermal equilibrium with the simulation cell.
-</P>
-<P>Note that neighbor lists are re-built every timestep that this fix is
+used in <code class="xref doc docutils literal"><span class="pre">fix_nvt</span></code>. Otherwise, the imaginary reservoir
+will not be in thermal equilibrium with the simulation cell.</p>
+<p>Note that neighbor lists are re-built every timestep that this fix is
 invoked, so you should not set N to be too small.  However, periodic
 rebuilds are necessary in order to avoid dangerous rebuilds and missed
 interactions. Specifically, avoid performing so many MC translations
 per timestep that atoms can move beyond the neighbor list skin
-distance. See the <A HREF = "neighbor.html">neighbor</A> command for details.
-</P>
-<P>When an atom or molecule is to be inserted, its 
+distance. See the <a class="reference internal" href="neighbor.html"><em>neighbor</em></a> command for details.</p>
+<p>When an atom or molecule is to be inserted, its
 coordinates are chosen at a random position within the current
 simulation cell or region, and new atom velocities are randomly chosen from
 the specified temperature distribution given by T.  Relative
 coordinates for atoms in a molecule are taken from the template
-molecule provided by the user, with the origin of the relative 
+molecule provided by the user, with the origin of the relative
 coordinates coinciding with the chosen insertion point. This means
 that if the origin of the template molecule coordinate system
 lies far from the center of the template molecule,
-the inserted molecule will lie far from the insertion point. 
+the inserted molecule will lie far from the insertion point.
 A random initial rotation is used in
-the case of molecule insertions. 
-</P>
-<P>Individual atoms are inserted, unless the <I>mol</I> keyword is used.  It
-specifies a <I>template-ID</I> previously defined using the
-<A HREF = "molecule.html">molecule</A> command, which reads a file that defines the
+the case of molecule insertions.</p>
+<p>Individual atoms are inserted, unless the <em>mol</em> keyword is used.  It
+specifies a <em>template-ID</em> previously defined using the
+<a class="reference internal" href="molecule.html"><em>molecule</em></a> command, which reads a file that defines the
 molecule.  The coordinates, atom types, charges, etc, as well as any
 bond/angle/etc and special neighbor information for the molecule can
-be specified in the molecule file.  See the <A HREF = "molecule.html">molecule</A>
+be specified in the molecule file.  See the <a class="reference internal" href="molecule.html"><em>molecule</em></a>
 command for details.  The only settings required to be in this file
-are the coordinates and types of atoms in the molecule.
-</P>
-<P>When not using the <I>mol</I> keyword, you should ensure you do not delete
+are the coordinates and types of atoms in the molecule.</p>
+<p>When not using the <em>mol</em> keyword, you should ensure you do not delete
 atoms that are bonded to other atoms, or LAMMPS will
 soon generate an error when it tries to find bonded neighbors.  LAMMPS will
 warn you if any of the atoms eligible for deletion have a non-zero
-molecule ID, but does not check for this at the time of deletion.
-</P>
-<P>If you wish to insert molecules via the <I>mol</I> keyword, that will have
-their bonds or angles constrained via SHAKE, use the <I>shake</I> keyword,
-specifying as its value the ID of a separate <A HREF = "fix_shake.html">fix
-shake</A> command which also appears in your input script.
-</P>
-<P>Optionally, users may specify the maximum rotation angle for 
-molecular rotations using the <I>maxangle</I> keyword and specifying
+molecule ID, but does not check for this at the time of deletion.</p>
+<p>If you wish to insert molecules via the <em>mol</em> keyword, that will have
+their bonds or angles constrained via SHAKE, use the <em>shake</em> keyword,
+specifying as its value the ID of a separate <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command which also appears in your input script.</p>
+<p>Optionally, users may specify the maximum rotation angle for
+molecular rotations using the <em>maxangle</em> keyword and specifying
 the angle in degrees. Rotations are performed by generating a random
 point on the unit sphere and a random rotation angle on the
 range [0,maxangle). The molecule is then rotated by that angle about an
-axis passing through the molecule center of mass. The axis is parallel 
+axis passing through the molecule center of mass. The axis is parallel
 to the unit vector defined by the point on the unit sphere. The
 same procedure is used for randomly rotating molecules when they
 are inserted, except that the rotation axis passes through whatever
-origin is used for the molecule template, and the maximum angle is 
-360 degrees.
-</P>
-<P>Note that fix GCMC does not use configurational bias 
-MC or any other kind of sampling of intramolecular degrees of freedom. 
-Inserted molecules can have different orientations, but they will all 
-have the same intramolecular configuration, 
-which was specified in the molecule command input. 
-</P>
-<P>For atomic gasses, inserted atoms have the specified atom type, but
-deleted atoms are any atoms that have been inserted or that belong 
-to the user-specified fix group. For molecular gasses, exchanged 
-molecules use the same atom types as in the template molecule 
+origin is used for the molecule template, and the maximum angle is
+360 degrees.</p>
+<p>Note that fix GCMC does not use configurational bias
+MC or any other kind of sampling of intramolecular degrees of freedom.
+Inserted molecules can have different orientations, but they will all
+have the same intramolecular configuration,
+which was specified in the molecule command input.</p>
+<p>For atomic gasses, inserted atoms have the specified atom type, but
+deleted atoms are any atoms that have been inserted or that belong
+to the user-specified fix group. For molecular gasses, exchanged
+molecules use the same atom types as in the template molecule
 supplied by the user.  In both cases, exchanged
-atoms/molecules are assigned to two groups: the default group "all"
-and the group specified in the fix gcmc command (which can also be 
-"all"). 
-</P>
-<P>The gas reservoir pressure can be specified using the <I>pressure</I> 
-keyword, in which case the user-specified chemical potential is 
-ignored. For non-ideal gas reservoirs, the user may also specify the 
-fugacity coefficient using the <I>fugacity_coeff</I> keyword.
-</P>
-<P>The <I>full_energy</I> option means that fix GCMC will compute the total
+atoms/molecules are assigned to two groups: the default group &#8220;all&#8221;
+and the group specified in the fix gcmc command (which can also be
+&#8220;all&#8221;).</p>
+<p>The gas reservoir pressure can be specified using the <em>pressure</em>
+keyword, in which case the user-specified chemical potential is
+ignored. For non-ideal gas reservoirs, the user may also specify the
+fugacity coefficient using the <em>fugacity_coeff</em> keyword.</p>
+<p>The <em>full_energy</em> option means that fix GCMC will compute the total
 potential energy of the entire simulated system. The total system
 energy before and after the proposed GCMC move is then used in the
-Metropolis criterion to determine whether or not to accept the 
+Metropolis criterion to determine whether or not to accept the
 proposed GCMC move. By default, this option is off, in which case
 only partial energies are computed to determine the difference in
-energy that would be caused by the proposed GCMC move.
-</P>
-<P>The <I>full_energy</I> option is needed for systems with complicated
-potential energy calculations, including the following:
-</P>
-<UL><LI>  long-range electrostatics (kspace)
-<LI>  many-body pair styles
-<LI>  hybrid pair styles
-<LI>  eam pair styles
-<LI>  triclinic systems
-<LI>  need to include potential energy contributions from other fixes 
-</UL>
-<P>In these cases, LAMMPS will automatically apply the <I>full_energy</I>
-keyword and issue a warning message.
-</P>
-<P>When the <I>mol</I> keyword is used, the <I>full_energy</I> option also includes 
-the intramolecular energy of inserted and deleted molecules. If this 
-is not desired, the <I>intra_energy</I> keyword can be used to define an
+energy that would be caused by the proposed GCMC move.</p>
+<p>The <em>full_energy</em> option is needed for systems with complicated
+potential energy calculations, including the following:</p>
+<ul class="simple">
+<li>long-range electrostatics (kspace)</li>
+<li>many-body pair styles</li>
+<li>hybrid pair styles</li>
+<li>eam pair styles</li>
+<li>triclinic systems</li>
+<li>need to include potential energy contributions from other fixes</li>
+</ul>
+<p>In these cases, LAMMPS will automatically apply the <em>full_energy</em>
+keyword and issue a warning message.</p>
+<p>When the <em>mol</em> keyword is used, the <em>full_energy</em> option also includes
+the intramolecular energy of inserted and deleted molecules. If this
+is not desired, the <em>intra_energy</em> keyword can be used to define an
 amount of energy that is subtracted from the final energy when a molecule
 is inserted, and added to the initial energy when a molecule is
 deleted. For molecules that have a non-zero intramolecular energy, this
-will ensure roughly the same behavior whether or not the <I>full_energy</I>
-option is used.
-</P>
-<P>Some fixes have an associated potential energy. Examples of such fixes
-include: <A HREF = "fix_efield.html">efield</A>, <A HREF = "fix_gravity.html">gravity</A>, 
-<A HREF = "fix_addforce.html">addforce</A>, <A HREF = "fix_langevin.html">langevin</A>, 
-<A HREF = "fix_restrain.html">restrain</A>, <A HREF = "fix_temp_berendsen.html">temp/berendsen</A>, 
-<A HREF = "fix_temp_rescale.html">temp/rescale</A>, and <A HREF = "fix_wall.html">wall fixes</A>. 
-For that energy to be included in the total potential energy of the 
+will ensure roughly the same behavior whether or not the <em>full_energy</em>
+option is used.</p>
+<p>Some fixes have an associated potential energy. Examples of such fixes
+include: <a class="reference internal" href="fix_efield.html"><em>efield</em></a>, <a class="reference internal" href="fix_gravity.html"><em>gravity</em></a>,
+<a class="reference internal" href="fix_addforce.html"><em>addforce</em></a>, <a class="reference internal" href="fix_langevin.html"><em>langevin</em></a>,
+<a class="reference internal" href="fix_restrain.html"><em>restrain</em></a>, <a class="reference internal" href="fix_temp_berendsen.html"><em>temp/berendsen</em></a>,
+<a class="reference internal" href="fix_temp_rescale.html"><em>temp/rescale</em></a>, and <a class="reference internal" href="fix_wall.html"><em>wall fixes</em></a>.
+For that energy to be included in the total potential energy of the
 system (the quantity used when performing GCMC moves),
-you MUST enable the <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option for
-that fix.  The doc pages for individual <A HREF = "fix.html">fix</A> commands
-specify if this should be done.
-</P>
-<P>Use the <I>charge</I> option to insert atoms with a user-specified point 
-charge. Note that doing so will cause the system to become non-neutral. 
-LAMMPS issues a warning when using long-range electrostatics (kspace) 
-with non-neutral systems. See the 
-<A HREF = "compute_group_group.html">compute_group_group</A> documentation for more 
-details about simulating non-neutral systems with kspace on.
-</P>
-<P>Use of this fix typically will cause the number of atoms to fluctuate,
+you MUST enable the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option for
+that fix.  The doc pages for individual <a class="reference internal" href="fix.html"><em>fix</em></a> commands
+specify if this should be done.</p>
+<p>Use the <em>charge</em> option to insert atoms with a user-specified point
+charge. Note that doing so will cause the system to become non-neutral.
+LAMMPS issues a warning when using long-range electrostatics (kspace)
+with non-neutral systems. See the
+<a class="reference internal" href="compute_group_group.html"><em>compute_group_group</em></a> documentation for more
+details about simulating non-neutral systems with kspace on.</p>
+<p>Use of this fix typically will cause the number of atoms to fluctuate,
 therefore, you will want to use the
-<A HREF = "compute_modify.html">compute_modify</A> command to insure that the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command to insure that the
 current number of atoms is used as a normalizing factor each time
-temperature is computed.  Here is the necessary command:
-</P>
-<PRE>compute_modify thermo_temp dynamic yes 
-</PRE>
-<P>If LJ units are used, note that a value of 0.18292026 is used by this
-fix as the reduced value for Planck's constant.  This value was
+temperature is computed.  Here is the necessary command:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute_modify thermo_temp dynamic yes
+</pre></div>
+</div>
+<p>If LJ units are used, note that a value of 0.18292026 is used by this
+fix as the reduced value for Planck&#8217;s constant.  This value was
 derived from LJ parameters for argon, where h* = h/sqrt(sigma^2 *
 epsilon * mass), sigma = 3.429 angstroms, epsilon/k = 121.85 K, and
-mass = 39.948 amu.
-</P>
-<P>The <I>group</I> keyword assigns all inserted atoms to the <A HREF = "group.html">group</A> 
-of the group-ID value. The <I>grouptype</I> keyword assigns all 
-inserted atoms of the specified type to the <A HREF = "group.html">group</A> 
-of the group-ID value.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>This fix writes the state of the fix to <A HREF = "restart.html">binary restart
-files</A>.  This includes information about the random
+mass = 39.948 amu.</p>
+<p>The <em>group</em> keyword assigns all inserted atoms to the <a class="reference internal" href="group.html"><em>group</em></a>
+of the group-ID value. The <em>grouptype</em> keyword assigns all
+inserted atoms of the specified type to the <a class="reference internal" href="group.html"><em>group</em></a>
+of the group-ID value.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>This fix writes the state of the fix to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  This includes information about the random
 number generator seed, the next timestep for MC exchanges, etc.  See
-the <A HREF = "read_restart.html">read_restart</A> command for info on how to
+the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for info on how to
 re-specify a fix in an input script that reads a restart file, so that
-the operation of the fix continues in an uninterrupted fashion.
-</P>
-<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
-fix.
-</P>
-<P>This fix computes a global vector of length 8, which can be accessed
-by various <A HREF = "Section_howto.html#howto_15">output commands</A>.  The vector
-values are the following global cumulative quantities:
-</P>
-<UL><LI>1 = translation attempts
-<LI>2 = translation successes
-<LI>3 = insertion attempts
-<LI>4 = insertion successes 
-<LI>5 = deletion attempts
-<LI>6 = deletion successes
-<LI>7 = rotation attempts
-<LI>8 = rotation successes 
-</UL>
-<P>The vector values calculated by this fix are "extensive".
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the MC package.  It is only enabled if LAMMPS was
-built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>Do not set "neigh_modify once yes" or else this fix will never be
-called.  Reneighboring is required.
-</P>
-<P>Can be run in parallel, but aspects of the GCMC part will not scale 
-well in parallel. Only usable for 3D simulations.
-</P>
-<P>Note that very lengthy simulations involving insertions/deletions of
+the operation of the fix continues in an uninterrupted fashion.</p>
+<p>None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options are relevant to this
+fix.</p>
+<p>This fix computes a global vector of length 8, which can be accessed
+by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The vector
+values are the following global cumulative quantities:</p>
+<ul class="simple">
+<li>1 = translation attempts</li>
+<li>2 = translation successes</li>
+<li>3 = insertion attempts</li>
+<li>4 = insertion successes</li>
+<li>5 = deletion attempts</li>
+<li>6 = deletion successes</li>
+<li>7 = rotation attempts</li>
+<li>8 = rotation successes</li>
+</ul>
+<p>The vector values calculated by this fix are &#8220;extensive&#8221;.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the MC package.  It is only enabled if LAMMPS was
+built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>Do not set &#8220;neigh_modify once yes&#8221; or else this fix will never be
+called.  Reneighboring is required.</p>
+<p>Can be run in parallel, but aspects of the GCMC part will not scale
+well in parallel. Only usable for 3D simulations.</p>
+<p>Note that very lengthy simulations involving insertions/deletions of
 billions of gas molecules may run out of atom or molecule IDs and
-trigger an error, so it is better to run multiple shorter-duration 
+trigger an error, so it is better to run multiple shorter-duration
 simulations. Likewise, very large molecules have not been tested
-and may turn out to be problematic.
-</P>
-<P>Use of multiple fix gcmc commands in the same input script can be 
-problematic if using a template molecule. The issue is that the 
+and may turn out to be problematic.</p>
+<p>Use of multiple fix gcmc commands in the same input script can be
+problematic if using a template molecule. The issue is that the
 user-referenced template molecule in the second fix gcmc command
 may no longer exist since it might have been deleted by the first
 fix gcmc command. An existing template molecule will need to be
-referenced by the user for each subsequent fix gcmc command.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_atom_swap.html">fix_atom_swap</A>,
-<A HREF = "fix_nvt.html">fix_nvt</A>, <A HREF = "neighbor.html">neighbor</A>, 
-<A HREF = "fix_deposit.html">fix_deposit</A>, <A HREF = "fix_evaporate.html">fix_evaporate</A>,
-<A HREF = "delete_atoms.html">delete_atoms</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are mol = no, maxangle = 10, full_energy = no,
+referenced by the user for each subsequent fix gcmc command.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_atom_swap.html"><em>fix atom/swap</em></a>,
+<code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">nvt</span></code>, <a class="reference internal" href="neighbor.html"><em>neighbor</em></a>,
+<a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a>, <a class="reference internal" href="fix_evaporate.html"><em>fix evaporate</em></a>,
+<a class="reference internal" href="delete_atoms.html"><em>delete_atoms</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are mol = no, maxangle = 10, full_energy = no,
 except for the situations where full_energy is required, as
-listed above.
-</P>
-<HR>
+listed above.</p>
+<hr class="docutils" />
+<p id="frenkel"><strong>(Frenkel)</strong> Frenkel and Smit, Understanding Molecular Simulation,
+Academic Press, London, 2002.</p>
+</div>
+</div>
 
-<A NAME = "Frenkel"></A>
 
-<P><B>(Frenkel)</B> Frenkel and Smit, Understanding Molecular Simulation, 
-Academic Press, London, 2002.
-</P>
-</HTML>
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
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+    <p>
+        &copy; Copyright .
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+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
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\ No newline at end of file
diff --git a/doc/fix_gcmc.txt b/doc/fix_gcmc.txt
index 33e3691cee..ca3f424596 100644
--- a/doc/fix_gcmc.txt
+++ b/doc/fix_gcmc.txt
@@ -318,9 +318,9 @@ referenced by the user for each subsequent fix gcmc command.
 
 [Related commands:]
 
-"fix_atom_swap"_fix_atom_swap.html,
-"fix_nvt"_fix_nvt.html, "neighbor"_neighbor.html, 
-"fix_deposit"_fix_deposit.html, "fix_evaporate"_fix_evaporate.html,
+"fix atom/swap"_fix_atom_swap.html,
+"fix nvt"_fix_nvt.html, "neighbor"_neighbor.html, 
+"fix deposit"_fix_deposit.html, "fix evaporate"_fix_evaporate.html,
 "delete_atoms"_delete_atoms.html
 
 [Default:]
diff --git a/doc/fix_gld.html b/doc/fix_gld.html
index 840a47265b..e3ad451b58 100644
--- a/doc/fix_gld.html
+++ b/doc/fix_gld.html
@@ -1,171 +1,323 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix gld command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID gld Tstart Tstop N_k seed series c_1 tau_1 ... c_N_k tau_N_k keyword values ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>gld = style name of this fix command 
-
-<LI>Tstart,Tstop = desired temperature at start/end of run (temperature units) 
-
-<LI>N_k = number of terms in the Prony series representation of the memory kernel 
-
-<LI>seed = random number seed to use for white noise (positive integer) 
-
-<LI>series = <I>pprony</I> is presently the only available option 
-
-<LI>c_k = the weight of the kth term in the Prony series (mass per time units) 
-
-<LI>tau_k = the time constant of the kth term in the Prony series (time units) 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<PRE>keyword = <I>frozen</I> or <I>zero</I>
-  <I>frozen</I> value = <I>no</I> or <I>yes</I>
-    <I>no</I> = initialize extended variables using values drawn from equilibrium distribution at Tstart
-    <I>yes</I> = initialize extended variables to zero (i.e., from equilibrium distribution at zero temperature)
-  <I>zero</I> value = <I>no</I> or <I>yes</I>
-    <I>no</I> = do not set total random force to zero
-    <I>yes</I> = set total random force to zero 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all gld 1.0 1.0 2 82885 pprony 0.5 1.0 1.0 2.0 frozen yes zero yes
-fix 3 rouse gld 7.355 7.355 4 48823 pprony 107.1 0.02415 186.0 0.04294 428.6 0.09661 1714 0.38643 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Applies Generalized Langevin Dynamics to a group of atoms, as
-described in <A HREF = "#Baczewski">(Baczewski)</A>.  This is intended to model the
+      
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+            
+  <div class="section" id="fix-gld-command">
+<span id="index-0"></span><h1>fix gld command<a class="headerlink" href="#fix-gld-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID gld Tstart Tstop N_k seed series c_1 tau_1 ... c_N_k tau_N_k keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>gld = style name of this fix command</li>
+<li>Tstart,Tstop = desired temperature at start/end of run (temperature units)</li>
+<li>N_k = number of terms in the Prony series representation of the memory kernel</li>
+<li>seed = random number seed to use for white noise (positive integer)</li>
+<li>series = <em>pprony</em> is presently the only available option</li>
+<li>c_k = the weight of the kth term in the Prony series (mass per time units)</li>
+<li>tau_k = the time constant of the kth term in the Prony series (time units)</li>
+<li>zero or more keyword/value pairs may be appended</li>
+</ul>
+<pre class="literal-block">
+keyword = <em>frozen</em> or <em>zero</em>
+  <em>frozen</em> value = <em>no</em> or <em>yes</em>
+    <em>no</em> = initialize extended variables using values drawn from equilibrium distribution at Tstart
+    <em>yes</em> = initialize extended variables to zero (i.e., from equilibrium distribution at zero temperature)
+  <em>zero</em> value = <em>no</em> or <em>yes</em>
+    <em>no</em> = do not set total random force to zero
+    <em>yes</em> = set total random force to zero
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all gld 1.0 1.0 2 82885 pprony 0.5 1.0 1.0 2.0 frozen yes zero yes
+fix 3 rouse gld 7.355 7.355 4 48823 pprony 107.1 0.02415 186.0 0.04294 428.6 0.09661 1714 0.38643
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Applies Generalized Langevin Dynamics to a group of atoms, as
+described in <a class="reference internal" href="#baczewski"><span>(Baczewski)</span></a>.  This is intended to model the
 effect of an implicit solvent with a temporally non-local dissipative
 force and a colored Gaussian random force, consistent with the
 Fluctuation-Dissipation Theorem.  The functional form of the memory
 kernel associated with the temporally non-local force is constrained
-to be a Prony series.
-</P>
-<P>IMPORTANT NOTE: While this fix bears many similarities to <A HREF = "fix_langevin.html">fix
-langevin</A>, it has one significant
-difference. Namely, <A HREF = "fix_gld.html">fix gld</A> performs time integration,
-whereas <A HREF = "fix_langevin.html">fix langevin</A> does NOT. To this end, the
-specification of another fix to perform time integration, such as <A HREF = "fix_nve.html">fix
-nve</A>, is NOT necessary.
-</P>
-<P>With this fix active, the force on the <I>j</I>th atom is given as
-</P>
-<CENTER><IMG SRC = "Eqs/fix_gld1.jpg">
-</CENTER>
-<P>Here, the first term is representative of all conservative (pairwise,
+to be a Prony series.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">While this fix bears many similarities to <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>, it has one significant
+difference. Namely, <a class="reference internal" href=""><em>fix gld</em></a> performs time integration,
+whereas <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> does NOT. To this end, the
+specification of another fix to perform time integration, such as <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, is NOT necessary.</p>
+</div>
+<p>With this fix active, the force on the <a href="#id1"><span class="problematic" id="id2">*</span></a>j*th atom is given as</p>
+<img alt="_images/fix_gld1.jpg" class="align-center" src="_images/fix_gld1.jpg" />
+<p>Here, the first term is representative of all conservative (pairwise,
 bonded, etc) forces external to this fix, the second is the temporally
 non-local dissipative force given as a Prony series, and the third is
-the colored Gaussian random force.
-</P>
-<P>The Prony series form of the memory kernel is chosen to enable an
+the colored Gaussian random force.</p>
+<p>The Prony series form of the memory kernel is chosen to enable an
 extended variable formalism, with a number of exemplary mathematical
-features discussed in <A HREF = "#Baczewski">(Baczewski)</A>. In particular, 3N_k
+features discussed in <a class="reference internal" href="#baczewski"><span>(Baczewski)</span></a>. In particular, 3N_k
 extended variables are added to each atom, which effect the action of
 the memory kernel without having to explicitly evaluate the integral
 over time in the second term of the force. This also has the benefit
 of requiring the generation of uncorrelated random forces, rather than
-correlated random forces as specified in the third term of the force.
-</P>
-<P>Presently, the Prony series coefficients are limited to being greater
+correlated random forces as specified in the third term of the force.</p>
+<p>Presently, the Prony series coefficients are limited to being greater
 than or equal to zero, and the time constants are limited to being
 greater than zero. To this end, the value of series MUST be set to
-<I>pprony</I>, for now. Future updates will allow for negative coefficients
+<em>pprony</em>, for now. Future updates will allow for negative coefficients
 and other representations of the memory kernel. It is with these
-updates in mind that the series option was included.
-</P>
-<P>The units of the Prony series coefficients are chosen to be mass per
+updates in mind that the series option was included.</p>
+<p>The units of the Prony series coefficients are chosen to be mass per
 time to ensure that the numerical integration scheme stably approaches
 the Newtonian and Langevin limits. Details of these limits, and the
 associated numerical concerns are discussed in
-<A HREF = "#Baczewski">(Baczewski)</A>.
-</P>
-<P>The desired temperature at each timestep is ramped from <I>Tstart</I> to
-<I>Tstop</I> over the course of the next run.
-</P>
-<P>The random # <I>seed</I> must be a positive integer. A Marsaglia random
+<a class="reference internal" href="#baczewski"><span>(Baczewski)</span></a>.</p>
+<p>The desired temperature at each timestep is ramped from <em>Tstart</em> to
+<em>Tstop</em> over the course of the next run.</p>
+<p>The random # <em>seed</em> must be a positive integer. A Marsaglia random
 number generator is used. Each processor uses the input seed to
 generate its own unique seed and its own stream of random
 numbers. Thus the dynamics of the system will not be identical on two
-runs on different numbers of processors.
-</P>
-<HR>
-
-<P>The keyword/value option pairs are used in the following ways.
-</P>
-<P>The keyword <I>frozen</I> can be used to specify how the extended variables
+runs on different numbers of processors.</p>
+<hr class="docutils" />
+<p>The keyword/value option pairs are used in the following ways.</p>
+<p>The keyword <em>frozen</em> can be used to specify how the extended variables
 associated with the GLD memory kernel are initialized. Specifying no
 (the default), the initial values are drawn at random from an
-equilibrium distribution at <I>Tstart</I>, consistent with the
+equilibrium distribution at <em>Tstart</em>, consistent with the
 Fluctuation-Dissipation Theorem. Specifying yes, initializes the
-extended variables to zero.
-</P>
-<P>The keyword <I>zero</I> can be used to eliminate drift due to the
+extended variables to zero.</p>
+<p>The keyword <em>zero</em> can be used to eliminate drift due to the
 thermostat. Because the random forces on different atoms are
 independent, they do not sum exactly to zero. As a result, this fix
 applies a small random force to the entire system, and the
 center-of-mass of the system undergoes a slow random walk. If the
-keyword <I>zero</I> is set to <I>yes</I>, the total random force is set exactly
+keyword <em>zero</em> is set to <em>yes</em>, the total random force is set exactly
 to zero by subtracting off an equal part of it from each atom in the
 group. As a result, the center-of-mass of a system with zero initial
-momentum will not drift over time.
-</P>
-<HR>
-
-<P><B>Restart, run start/stop, minimize info:</B>
-</P>
-<P>The instantaneous values of the extended variables are written to
-<A HREF = "restart.html">binary restart files</A>.  Because the state of the random
+momentum will not drift over time.</p>
+<hr class="docutils" />
+<p><strong>Restart, run start/stop, minimize info:</strong></p>
+<p>The instantaneous values of the extended variables are written to
+<a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Because the state of the random
 number generator is not saved in restart files, this means you cannot
-do "exact" restarts with this fix, where the simulation continues on
+do &#8220;exact&#8221; restarts with this fix, where the simulation continues on
 the same as if no restart had taken place. However, in a statistical
-sense, a restarted simulation should produce the same behavior.
-</P>
-<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
+sense, a restarted simulation should produce the same behavior.</p>
+<p>None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options are relevant to this
 fix.  No global or per-atom quantities are stored by this fix for
-access by various <A HREF = "Section_howto.html#howto_15">output commands</A>.  
-</P>
-<P>This fix can ramp its target temperature over multiple runs, using the
-<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
-<A HREF = "run.html">run</A> command for details of how to do this.
-</P>
-<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the MISC package.  It is only enabled if LAMMPS
-was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_langevin.html">fix langevin</A>, <A HREF = "fix_viscous.html">fix viscous</A>,
-<A HREF = "pair_dpd.html">pair_style dpd/tstat</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are frozen = no, zero = no.
-</P>
-<HR>
+access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.</p>
+<p>This fix can ramp its target temperature over multiple runs, using the
+<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
+<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
+<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the MISC package.  It is only enabled if LAMMPS
+was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>, <a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a>,
+<a class="reference internal" href="pair_dpd.html"><em>pair_style dpd/tstat</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are frozen = no, zero = no.</p>
+<hr class="docutils" />
+<p id="baczewski"><strong>(Baczewski)</strong> A.D. Baczewski and S.D. Bond, J. Chem. Phys. 139, 044107 (2013).</p>
+</div>
+</div>
 
-<A NAME = "Baczewski"></A>
 
-<P><B>(Baczewski)</B> A.D. Baczewski and S.D. Bond, J. Chem. Phys. 139, 044107 (2013).
-</P>
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diff --git a/doc/fix_gle.html b/doc/fix_gle.html
index ec749d513b..3f678ca764 100644
--- a/doc/fix_gle.html
+++ b/doc/fix_gle.html
@@ -1,170 +1,321 @@
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-
-
-<HR>
-
-<H3>fix gle command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID id-group gle Ns Tstart Tstop seed Amatrix [noneq Cmatrix] [every stride] 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>gle = style name of this fix command 
-
-<LI>Ns = number of additional fictitious momenta 
-
-<LI>Tstart, Tstop = temperature ramp during the run 
-
-<LI>Amatrix = file to read the drift matrix A from 
-
-<LI>seed = random number seed to use for generating noise (positive integer) 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-keyword = <I>noneq</I> and/or <I>every</I>
-  <I>noneq</I> Cmatrix  = file to read the non-equilibrium covariance matrix from 
-  <I>every</I> stride   = apply the GLE once every time steps. Reduces the accuracy
-      of the integration of the GLE, but has *no effect* on the accuracy of equilibrium
-      sampling. It might change sampling properties when used together with <I>noneq</I>.
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<P>fix 3 boundary gle 6 300 300 31415 smart.A
-fix 1 all gle 6 300 300 31415 qt-300k.A noneq qt-300k.C
-</P>
-<P><B>Description:</B>
-</P>
-<P>Apply a Generalized Langevin Equation (GLE) thermostat as described
-in <A HREF = "#Ceriotti">(Ceriotti)</A>. The formalism allows one to obtain a number
-of different effects ranging from efficient sampling of all 
-vibrational modes in the system to inexpensive (approximate) 
-modelling of nuclear quantum effects. Contrary to 
-<A HREF = "fix_langevin.html">fix langevin</A>, this fix performs both 
-thermostatting and evolution of the Hamiltonian equations of motion, so it 
-should not be used together with <A HREF = "fix_nve.html">fix nve</A> -- at least not 
-on the same atom groups. 
-</P>
-<P>Each degree of freedom in the thermostatted group is supplemented
+      
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+      
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+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-gle-command">
+<span id="index-0"></span><h1>fix gle command<a class="headerlink" href="#fix-gle-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID id-group gle Ns Tstart Tstop seed Amatrix [noneq Cmatrix] [every stride]
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>gle = style name of this fix command</li>
+<li>Ns = number of additional fictitious momenta</li>
+<li>Tstart, Tstop = temperature ramp during the run</li>
+<li>Amatrix = file to read the drift matrix A from</li>
+<li>seed = random number seed to use for generating noise (positive integer)</li>
+<li>zero or more keyword/value pairs may be appended</li>
+</ul>
+<dl class="docutils">
+<dt>keyword = <em>noneq</em> and/or <em>every</em></dt>
+<dd><p class="first"><em>noneq</em> Cmatrix  = file to read the non-equilibrium covariance matrix from
+<em>every</em> stride   = apply the GLE once every time steps. Reduces the accuracy</p>
+<blockquote class="last">
+<div>of the integration of the GLE, but has <em>no effect</em> on the accuracy of equilibrium
+sampling. It might change sampling properties when used together with <em>noneq</em>.</div></blockquote>
+</dd>
+</dl>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<p>fix 3 boundary gle 6 300 300 31415 smart.A
+fix 1 all gle 6 300 300 31415 qt-300k.A noneq qt-300k.C</p>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Apply a Generalized Langevin Equation (GLE) thermostat as described
+in <a class="reference internal" href="#ceriotti"><span>(Ceriotti)</span></a>. The formalism allows one to obtain a number
+of different effects ranging from efficient sampling of all
+vibrational modes in the system to inexpensive (approximate)
+modelling of nuclear quantum effects. Contrary to
+<a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>, this fix performs both
+thermostatting and evolution of the Hamiltonian equations of motion, so it
+should not be used together with <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> &#8211; at least not
+on the same atom groups.</p>
+<p>Each degree of freedom in the thermostatted group is supplemented
 with Ns additional degrees of freedom s, and the equations of motion
-become
-</P>
-<P>dq/dt=p/m
-d(p,s)/dt=(F,0) - A(p,s) + B dW/dt
-</P>
-<P>where F is the physical force, A is the drift matrix (that generalizes 
-the friction in Langevin dynamics), B is the diffusion term and dW/dt 
+become</p>
+<p>dq/dt=p/m
+d(p,s)/dt=(F,0) - A(p,s) + B dW/dt</p>
+<p>where F is the physical force, A is the drift matrix (that generalizes
+the friction in Langevin dynamics), B is the diffusion term and dW/dt
 un-correlated Gaussian random forces. The A matrix couples the physical
-(q,p) dynamics with that of the additional degrees of freedom, 
-and makes it possible to obtain effectively a history-dependent 
-noise and friction kernel. 
-</P>
-<P>The drift matrix should be given as an external file <I>Afile</I>,
+(q,p) dynamics with that of the additional degrees of freedom,
+and makes it possible to obtain effectively a history-dependent
+noise and friction kernel.</p>
+<p>The drift matrix should be given as an external file <em>Afile</em>,
 as a (Ns+1 x Ns+1) matrix in inverse time units. Matrices that are
-optimal for a given application and the system of choice can be 
-obtained from <A HREF = "#GLE4MD">(GLE4MD)</A>.
-</P>
-<P>Equilibrium sampling a temperature T is obtained by specifiying the 
-target value as the <I>Tstart</I> and <I>Tstop</I> arguments, so that the diffusion 
+optimal for a given application and the system of choice can be
+obtained from <a class="reference internal" href="#gle4md"><span>(GLE4MD)</span></a>.</p>
+<p>Equilibrium sampling a temperature T is obtained by specifiying the
+target value as the <em>Tstart</em> and <em>Tstop</em> arguments, so that the diffusion
 matrix that gives canonical sampling for a given A is computed automatically.
 However, the GLE framework also allow for non-equilibrium sampling, that
 can be used for instance to model inexpensively zero-point energy
-effects <A HREF = "#Ceriotti2">(Ceriotti2)</A>. This is achieved specifying the 
-<I>noneq</I> keyword followed by the name of the file that contains the
-static covariance matrix for the non-equilibrium dynamics.
-</P>
-<P>Since integrating GLE dynamics can be costly when used together with 
-simple potentials, one can use the <I>every</I> optional keyword to 
-apply the Langevin terms only once every several MD steps, in a 
+effects <a class="reference internal" href="#ceriotti2"><span>(Ceriotti2)</span></a>. This is achieved specifying the
+<em>noneq</em> keyword followed by the name of the file that contains the
+static covariance matrix for the non-equilibrium dynamics.</p>
+<p>Since integrating GLE dynamics can be costly when used together with
+simple potentials, one can use the <em>every</em> optional keyword to
+apply the Langevin terms only once every several MD steps, in a
 multiple time-step fashion. This should be used with care when doing
 non-equilibrium sampling, but should have no effect on equilibrium
-averages when using canonical sampling.
-</P>
-<P>The random number <I>seed</I> must be a positive integer.  A Marsaglia random
+averages when using canonical sampling.</p>
+<p>The random number <em>seed</em> must be a positive integer.  A Marsaglia random
 number generator is used.  Each processor uses the input seed to
 generate its own unique seed and its own stream of random numbers.
 Thus the dynamics of the system will not be identical on two runs on
-different numbers of processors. 
-</P>
-<P>Note also that the Generalized Langevin Dynamics scheme that is 
-implemented by the <A HREF = "fix_gld.html">fix gld</A> scheme is closely related
+different numbers of processors.</p>
+<p>Note also that the Generalized Langevin Dynamics scheme that is
+implemented by the <a class="reference internal" href="fix_gld.html"><em>fix gld</em></a> scheme is closely related
 to the present one. In fact, it should be always possible to cast the
 Prony series form of the memory kernel used by GLD into an appropriate
-input matrix for <A HREF = "fix_gle.html">fix_gle</A>. While the GLE scheme is more
-general, the form used by <A HREF = "fix_gld.html">fix gld</A> can be more directly
-related to the representation of an implicit solvent environment. 
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>The instantaneous values of the extended variables are written to
-<A HREF = "restart.html">binary restart files</A>.  Because the state of the random
+input matrix for <a class="reference internal" href=""><em>fix_gle</em></a>. While the GLE scheme is more
+general, the form used by <a class="reference internal" href="fix_gld.html"><em>fix gld</em></a> can be more directly
+related to the representation of an implicit solvent environment.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>The instantaneous values of the extended variables are written to
+<a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Because the state of the random
 number generator is not saved in restart files, this means you cannot
-do "exact" restarts with this fix, where the simulation continues on
+do &#8220;exact&#8221; restarts with this fix, where the simulation continues on
 the same as if no restart had taken place. However, in a statistical
 sense, a restarted simulation should produce the same behavior.
 Note however that you should use a different seed each time you
-restart, otherwise the same sequence of random numbers will be used 
-each time, which might lead to stochastic synchronization and 
-subtle artefacts in the sampling. 
-</P>
-<P>This fix can ramp its target temperature over multiple runs, using the
-<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
-<A HREF = "run.html">run</A> command for details of how to do this.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+restart, otherwise the same sequence of random numbers will be used
+each time, which might lead to stochastic synchronization and
+subtle artefacts in the sampling.</p>
+<p>This fix can ramp its target temperature over multiple runs, using the
+<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
+<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
 fix to add the energy change induced by Langevin thermostatting to the
-system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
-output</A>.  
-</P>
-<P>This fix computes a global scalar which can be accessed by various
-<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
+system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
+<p>This fix computes a global scalar which can be accessed by various
+<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
 cummulative energy change due to this fix.  The scalar value
-calculated by this fix is "extensive".  
-</P>
-<P><B>Restrictions:</B> 
-</P>
-<P>The GLE thermostat in its current implementation should not be used
+calculated by this fix is &#8220;extensive&#8221;.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>The GLE thermostat in its current implementation should not be used
 with rigid bodies, SHAKE or RATTLE. It is expected that all the
 thermostatted degrees of freedom are fully flexible, and the sampled
-ensemble will not be correct otherwise.
-</P>
-<P>In order to perform constant-pressure simulations please use 
-<A HREF = "fix_press_berendsen.html">fix press/berendsen</A>, rather than 
-<A HREF = "fix_npt.html">fix_npt</A>, to avoid duplicate integration of the
-equations of motion. 
-</P>
-<P>This fix is part of the USER-MISC package.  It is only enabled if LAMMPS
-was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>, <A HREF = "fix_viscous.html">fix
-viscous</A>, <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "pair_dpd.html">pair_style
-dpd/tstat</A>, <A HREF = "fix_gld.html">fix_gld</A>
-</P>
-<HR>
+ensemble will not be correct otherwise.</p>
+<p>In order to perform constant-pressure simulations please use
+<a class="reference internal" href="fix_press_berendsen.html"><em>fix press/berendsen</em></a>, rather than
+<code class="xref doc docutils literal"><span class="pre">fix_npt</span></code>, to avoid duplicate integration of the
+equations of motion.</p>
+<p>This fix is part of the USER-MISC package.  It is only enabled if LAMMPS
+was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="pair_dpd.html"><em>pair_style dpd/tstat</em></a>, <a class="reference internal" href="fix_gld.html"><em>fix_gld</em></a></p>
+<hr class="docutils" />
+<p id="ceriotti"><strong>(Ceriotti)</strong> Ceriotti, Bussi and Parrinello, J Chem Theory Comput 6,
+1170-80 (2010)</p>
+<p id="gle4md"><strong>(GLE4MD)</strong> <a class="reference external" href="http://epfl-cosmo.github.io/gle4md/">http://epfl-cosmo.github.io/gle4md/</a></p>
+<p id="ceriotti2"><strong>(Ceriotti2)</strong> Ceriotti, Bussi and Parrinello, Phys Rev Lett 103,
+030603 (2009)</p>
+</div>
+</div>
 
-<A NAME = "Ceriotti"></A>
 
-<P><B>(Ceriotti)</B> Ceriotti, Bussi and Parrinello, J Chem Theory Comput 6, 
-1170-80 (2010)
-</P>
-<A NAME = "GLE4MD"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(GLE4MD)</B> <A HREF = "http://epfl-cosmo.github.io/gle4md/">http://epfl-cosmo.github.io/gle4md/</A>
-</P>
-<A NAME = "Ceriotti2"></A>
+  <hr/>
 
-<P><B>(Ceriotti2)</B> Ceriotti, Bussi and Parrinello, Phys Rev Lett 103, 
-030603 (2009)
-</P>
-</HTML>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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\ No newline at end of file
diff --git a/doc/fix_gravity.html b/doc/fix_gravity.html
index cde892dc2a..d9182988ae 100644
--- a/doc/fix_gravity.html
+++ b/doc/fix_gravity.html
@@ -1,154 +1,317 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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-
-
-<HR>
-
-<H3>fix gravity command 
-</H3>
-<H3>fix gravity/cuda command 
-</H3>
-<H3>fix gravity/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group gravity magnitude style args 
-</PRE>
-<UL><LI>ID, group are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>gravity = style name of this fix command 
-
-<LI>magnitude = size of acceleration (force/mass units) 
-
-<LI>magnitude can be a variable (see below) 
-
-<LI>style = <I>chute</I> or <I>spherical</I> or <I>gradient</I> or <I>vector</I> 
-
-<PRE>  <I>chute</I> args = angle
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix gravity command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-gravity-command">
+<span id="index-0"></span><h1>fix gravity command<a class="headerlink" href="#fix-gravity-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-gravity-cuda-command">
+<h1>fix gravity/cuda command<a class="headerlink" href="#fix-gravity-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-gravity-omp-command">
+<h1>fix gravity/omp command<a class="headerlink" href="#fix-gravity-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group gravity magnitude style args
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>gravity = style name of this fix command</li>
+<li>magnitude = size of acceleration (force/mass units)</li>
+<li>magnitude can be a variable (see below)</li>
+<li>style = <em>chute</em> or <em>spherical</em> or <em>gradient</em> or <em>vector</em></li>
+</ul>
+<pre class="literal-block">
+<em>chute</em> args = angle
     angle = angle in +x away from -z or -y axis in 3d/2d (in degrees)
     angle can be a variable (see below)
-  <I>spherical</I> args = phi theta
+  <em>spherical</em> args = phi theta
     phi = azimuthal angle from +x axis (in degrees)
     theta = angle from +z or +y axis in 3d/2d (in degrees)
     phi or theta can be a variable (see below)
-  <I>vector</I> args = x y z
+  <em>vector</em> args = x y z
     x y z = vector direction to apply the acceleration
-    x or y or z can be a variable (see below) 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all gravity 1.0 chute 24.0
+    x or y or z can be a variable (see below)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all gravity 1.0 chute 24.0
 fix 1 all gravity v_increase chute 24.0
 fix 1 all gravity 1.0 spherical 0.0 -180.0
 fix 1 all gravity 10.0 spherical v_phi v_theta
-fix 1 all gravity 100.0 vector 1 1 0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Impose an additional acceleration on each particle in the group.  This
-fix is typically used with granular systems to include a "gravity"
+fix 1 all gravity 100.0 vector 1 1 0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Impose an additional acceleration on each particle in the group.  This
+fix is typically used with granular systems to include a &#8220;gravity&#8221;
 term acting on the macroscopic particles.  More generally, it can
 represent any kind of driving field, e.g. a pressure gradient inducing
 a Poiseuille flow in a fluid.  Note that this fix operates differently
-than the <A HREF = "fix_addforce.html">fix addforce</A> command.  The addforce fix
+than the <a class="reference internal" href="fix_addforce.html"><em>fix addforce</em></a> command.  The addforce fix
 adds the same force to each atom, independent of its mass.  This
-command imparts the same acceleration to each atom (force/mass).
-</P>
-<P>The <I>magnitude</I> of the acceleration is specified in force/mass units.
+command imparts the same acceleration to each atom (force/mass).</p>
+<p>The <em>magnitude</em> of the acceleration is specified in force/mass units.
 For granular systems (LJ units) this is typically 1.0.  See the
-<A HREF = "units.html">units</A> command for details.
-</P>
-<P>Style <I>chute</I> is typically used for simulations of chute flow where
-the specified <I>angle</I> is the chute angle, with flow occurring in the +x
+<a class="reference internal" href="units.html"><em>units</em></a> command for details.</p>
+<p>Style <em>chute</em> is typically used for simulations of chute flow where
+the specified <em>angle</em> is the chute angle, with flow occurring in the +x
 direction.  For 3d systems, the tilt is away from the z axis; for 2d
-systems, the tilt is away from the y axis.
-</P>
-<P>Style <I>spherical</I> allows an arbitrary 3d direction to be specified for
-the acceleration vector.  <I>Phi</I> and <I>theta</I> are defined in the usual
+systems, the tilt is away from the y axis.</p>
+<p>Style <em>spherical</em> allows an arbitrary 3d direction to be specified for
+the acceleration vector.  <em>Phi</em> and <em>theta</em> are defined in the usual
 spherical coordinates.  Thus for acceleration acting in the -z
-direction, <I>theta</I> would be 180.0 (or -180.0).  <I>Theta</I> = 90.0 and
-<I>phi</I> = -90.0 would mean acceleration acts in the -y direction.  For
-2d systems, <I>phi</I> is ignored and <I>theta</I> is an angle in the xy plane
-where <I>theta</I> = 0.0 is the y-axis.
-</P>
-<P>Style <I>vector</I> imposes an acceleration in the vector direction given
-by (x,y,z).  Only the direction of the vector is important; it's
-length is ignored.  For 2d systems, the <I>z</I> component is ignored.
-</P>
-<P>Any of the quantities <I>magnitude</I>, <I>angle</I>, <I>phi</I>, <I>theta</I>, <I>x</I>, <I>y</I>,
-<I>z</I> which define the gravitational magnitude and direction, can be
-specified as an equal-style <A HREF = "variable.html">variable</A>.  If the value is
+direction, <em>theta</em> would be 180.0 (or -180.0).  <em>Theta</em> = 90.0 and
+<em>phi</em> = -90.0 would mean acceleration acts in the -y direction.  For
+2d systems, <em>phi</em> is ignored and <em>theta</em> is an angle in the xy plane
+where <em>theta</em> = 0.0 is the y-axis.</p>
+<p>Style <em>vector</em> imposes an acceleration in the vector direction given
+by (x,y,z).  Only the direction of the vector is important; it&#8217;s
+length is ignored.  For 2d systems, the <em>z</em> component is ignored.</p>
+<p>Any of the quantities <em>magnitude</em>, <em>angle</em>, <em>phi</em>, <em>theta</em>, <em>x</em>, <em>y</em>,
+<em>z</em> which define the gravitational magnitude and direction, can be
+specified as an equal-style <a class="reference internal" href="variable.html"><em>variable</em></a>.  If the value is
 a variable, it should be specified as v_name, where name is the
 variable name.  In this case, the variable will be evaluated each
 timestep, and its value used to determine the quantity.  You should
 insure that the variable calculates a result in the approriate units,
-e.g. force/mass or degrees.
-</P>
-<P>Equal-style variables can specify formulas with various mathematical
-functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
+e.g. force/mass or degrees.</p>
+<p>Equal-style variables can specify formulas with various mathematical
+functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
 keywords for the simulation box parameters and timestep and elapsed
 time.  Thus it is easy to specify a time-dependent gravitational
-field.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+field.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
 fix to add the gravitational potential energy of the system to the
-system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
-output</A>.
-</P>
-<P>This fix computes a global scalar which can be accessed by various
-<A HREF = "Section_howto.html#howto_15">output commands</A>.  This scalar is the
+system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
+<p>This fix computes a global scalar which can be accessed by various
+<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  This scalar is the
 gravitational potential energy of the particles in the defined field,
 namely mass * (g dot x) for each particles, where x and mass are the
 particles position and mass, and g is the gravitational field.  The
-scalar value calculated by this fix is "extensive".
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "atom_style.html">atom_style sphere</A>, <A HREF = "fix_addforce.html">fix addforce</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+scalar value calculated by this fix is &#8220;extensive&#8221;.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a>, <a class="reference internal" href="fix_addforce.html"><em>fix addforce</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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+
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\ No newline at end of file
diff --git a/doc/fix_heat.html b/doc/fix_heat.html
index b519acab60..80536bf501 100644
--- a/doc/fix_heat.html
+++ b/doc/fix_heat.html
@@ -1,137 +1,304 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix heat command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID heat N eflux 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>heat = style name of this fix command 
-
-<LI>N = add/subtract heat every this many timesteps 
-
-<LI>eflux = rate of heat addition or subtraction (energy/time units) 
-
-<LI>eflux can be a variable (see below) 
-
-<LI>zero or more keyword/value pairs may be appended to args 
-
-<LI>keyword = <I>region</I>  
-
-<PRE>  <I>region</I> value = region-ID
-    region-ID = ID of region atoms must be in to have added force 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 3 qin heat 1 1.0
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix heat command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-heat-command">
+<span id="index-0"></span><h1>fix heat command<a class="headerlink" href="#fix-heat-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID heat N eflux
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>heat = style name of this fix command</li>
+<li>N = add/subtract heat every this many timesteps</li>
+<li>eflux = rate of heat addition or subtraction (energy/time units)</li>
+<li>eflux can be a variable (see below)</li>
+<li>zero or more keyword/value pairs may be appended to args</li>
+<li>keyword = <em>region</em></li>
+</ul>
+<pre class="literal-block">
+<em>region</em> value = region-ID
+    region-ID = ID of region atoms must be in to have added force
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 3 qin heat 1 1.0
 fix 3 qin heat 10 v_flux
-fix 4 qout heat 1 -1.0 region top 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Add non-translational kinetic energy (heat) to a group of atoms in a
+fix 4 qout heat 1 -1.0 region top
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Add non-translational kinetic energy (heat) to a group of atoms in a
 manner that conserves their aggregate momentum.  Two of these fixes
 can be used to establish a temperature gradient across a simulation
 domain by adding heat (energy) to one group of atoms (hot reservoir)
 and subtracting heat from another (cold reservoir).  E.g. a simulation
-sampling from the McDLT ensemble.
-</P>
-<P>If the <I>region</I> keyword is used, the atom must be in both the group
-and the specified geometric <A HREF = "region.html">region</A> in order to have
+sampling from the McDLT ensemble.</p>
+<p>If the <em>region</em> keyword is used, the atom must be in both the group
+and the specified geometric <a class="reference internal" href="region.html"><em>region</em></a> in order to have
 energy added or subtracted to it.  If not specified, then the atoms in
-the group are affected wherever they may move to.
-</P>
-<P>Heat addition/subtraction is performed every N timesteps.  The <I>eflux</I>
+the group are affected wherever they may move to.</p>
+<p>Heat addition/subtraction is performed every N timesteps.  The <em>eflux</em>
 parameter can be specified as a numeric constant or as a variable (see
 below).  If it is a numeric constant or equal-style variable which
-evaluates to a scalar value, then the <I>eflux</I> determines the change in
+evaluates to a scalar value, then the <em>eflux</em> determines the change in
 aggregate energy of the entire group of atoms per unit time, e.g. in
-eV/psec for <A HREF = "units.html">metal units</A>.  In this case it is an
-"extensive" quantity, meaning its magnitude should be scaled with the
-number of atoms in the group.  Note that since <I>eflux</I> has per-time
+eV/psec for <a class="reference internal" href="units.html"><em>metal units</em></a>.  In this case it is an
+&#8220;extensive&#8221; quantity, meaning its magnitude should be scaled with the
+number of atoms in the group.  Note that since <em>eflux</em> has per-time
 units (i.e. it is a flux), this means that a larger value of N will
-add/subtract a larger amount of energy each time the fix is invoked.
-</P>
-<P>If <I>eflux</I> is specified as an atom-style variable (see below), then
+add/subtract a larger amount of energy each time the fix is invoked.</p>
+<p>If <em>eflux</em> is specified as an atom-style variable (see below), then
 the variable computes one value per atom.  In this case, each value is
 the energy flux for a single atom, again in units of energy per unit
-time.  In this case, each value is an "intensive" quantity, which need
-not be scaled with the number of atoms in the group.
-</P>
-<P>As mentioned above, the <I>eflux</I> parameter can be specified as an
-equal-style or atom_style <A HREF = "variable.html">variable</A>.  If the value is a
+time.  In this case, each value is an &#8220;intensive&#8221; quantity, which need
+not be scaled with the number of atoms in the group.</p>
+<p>As mentioned above, the <em>eflux</em> parameter can be specified as an
+equal-style or atom_style <a class="reference internal" href="variable.html"><em>variable</em></a>.  If the value is a
 variable, it should be specified as v_name, where name is the variable
 name.  In this case, the variable will be evaluated each timestep, and
-its value(s) used to determine the flux.
-</P>
-<P>Equal-style variables can specify formulas with various mathematical
-functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
+its value(s) used to determine the flux.</p>
+<p>Equal-style variables can specify formulas with various mathematical
+functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
 keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent flux.
-</P>
-<P>Atom-style variables can specify the same formulas as equal-style
+time.  Thus it is easy to specify a time-dependent flux.</p>
+<p>Atom-style variables can specify the same formulas as equal-style
 variables but can also include per-atom values, such as atom
 coordinates.  Thus it is easy to specify a spatially-dependent flux
-with optional time-dependence as well.
-</P>
-<P>IMPORTANT NOTE: If heat is subtracted from the system too aggressively
-so that the group's kinetic energy would go to zero, or any individual
-atom's kinetic energy would go to zero for the case where <I>eflux</I> is
-an atom-style variable, then LAMMPS will halt with an error message.
-</P>
-<P>Fix heat is different from a thermostat such as <A HREF = "fix_nh.html">fix nvt</A>
-or <A HREF = "fix_temp_rescale.html">fix temp/rescale</A> in that energy is
-added/subtracted continually.  Thus if there isn't another mechanism
+with optional time-dependence as well.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If heat is subtracted from the system too aggressively
+so that the group&#8217;s kinetic energy would go to zero, or any individual
+atom&#8217;s kinetic energy would go to zero for the case where <em>eflux</em> is
+an atom-style variable, then LAMMPS will halt with an error message.</p>
+</div>
+<p>Fix heat is different from a thermostat such as <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>
+or <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a> in that energy is
+added/subtracted continually.  Thus if there isn&#8217;t another mechanism
 in place to counterbalance this effect, the entire system will heat or
 cool continuously.  You can use multiple heat fixes so that the net
-energy change is 0.0 or use <A HREF = "fix_viscous.html">fix viscous</A> to drain
-energy from the system.
-</P>
-<P>This fix does not change the coordinates of its atoms; it only scales
+energy change is 0.0 or use <a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a> to drain
+energy from the system.</p>
+<p>This fix does not change the coordinates of its atoms; it only scales
 their velocities.  Thus you must still use an integration fix
-(e.g. <A HREF = "fix_nve.html">fix nve</A>) on the affected atoms.  This fix should
+(e.g. <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>) on the affected atoms.  This fix should
 not normally be used on atoms that have their temperature controlled
-by another fix - e.g. <A HREF = "fix_nh.html">fix nvt</A> or <A HREF = "fix_langevin.html">fix
-langevin</A> fix.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
-are relevant to this fix.
-</P>
-<P>This fix computes a global scalar which can be accessed by various
-<A HREF = "Section_howto.html#howto_15">output commands</A>.  This scalar is the
+by another fix - e.g. <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> or <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> fix.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+are relevant to this fix.</p>
+<p>This fix computes a global scalar which can be accessed by various
+<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  This scalar is the
 most recent value by which velocites were scaled.  The scalar value
-calculated by this fix is "intensive".  If <I>eflux</I> is specified as 
+calculated by this fix is &#8220;intensive&#8221;.  If <em>eflux</em> is specified as
 an atom-style variable, this fix computes the average value by which
-the velocities were scaled for all of the atoms that had their 
-velocities scaled.
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_temp.html">compute temp</A>, <A HREF = "compute_temp_region.html">compute
-temp/region</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+the velocities were scaled for all of the atoms that had their
+velocities scaled.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>, <a class="reference internal" href="compute_temp_region.html"><em>compute temp/region</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
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+          </div>
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+++ b/doc/fix_imd.html
@@ -1,172 +1,327 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-
-
-<HR>
-
-<H3>fix imd command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID imd trate port keyword values ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>imd = style name of this fix command 
-
-<LI>port = port number on which the fix listens for an IMD client 
-
-<LI>keyword = <I>unwrap</I> or <I>fscale</I> or <I>trate</I> 
-
-<PRE>  <I>unwrap</I> arg = <I>on</I> or <I>off</I>
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix imd command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-imd-command">
+<span id="index-0"></span><h1>fix imd command<a class="headerlink" href="#fix-imd-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID imd trate port keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>imd = style name of this fix command</li>
+<li>port = port number on which the fix listens for an IMD client</li>
+<li>keyword = <em>unwrap</em> or <em>fscale</em> or <em>trate</em></li>
+</ul>
+<pre class="literal-block">
+<em>unwrap</em> arg = <em>on</em> or <em>off</em>
     off = coordinates are wrapped back into the principal unit cell (default)
-    on = "unwrapped" coordinates using the image flags used
-  <I>fscale</I> arg = factor
+    on = &quot;unwrapped&quot; coordinates using the image flags used
+  <em>fscale</em> arg = factor
     factor = floating point number to scale IMD forces (default: 1.0)
-  <I>trate</I> arg = transmission rate of coordinate data sets (default: 1)
-  <I>nowait</I> arg = <I>on</I> or <I>off</I>
+  <em>trate</em> arg = transmission rate of coordinate data sets (default: 1)
+  <em>nowait</em> arg = <em>on</em> or <em>off</em>
     off = LAMMPS waits to be connected to an IMD client before continuing (default)
-    on = LAMMPS listens for an IMD client, but continues with the run 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix vmd all imd 5678 
-fix comm all imd 8888 trate 5 unwrap on fscale 10.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This fix implements the "Interactive MD" (IMD) protocol which allows
+    on = LAMMPS listens for an IMD client, but continues with the run
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix vmd all imd 5678
+fix comm all imd 8888 trate 5 unwrap on fscale 10.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This fix implements the &#8220;Interactive MD&#8221; (IMD) protocol which allows
 realtime visualization and manipulation of MD simulations through the
 IMD protocol, as initially implemented in VMD and NAMD.  Specifically
-it allows LAMMPS to connect an IMD client, for example the <A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD
-visualization program</A>, so that it can monitor the progress of the
-simulation and interactively apply forces to selected atoms.
-</P>
-<P>If LAMMPS is compiled with the preprocessor flag -DLAMMPS_ASYNC_IMD
+it allows LAMMPS to connect an IMD client, for example the <a class="reference external" href="http://www.ks.uiuc.edu/Research/vmd">VMD visualization program</a>, so that it can monitor the progress of the
+simulation and interactively apply forces to selected atoms.</p>
+<p>If LAMMPS is compiled with the preprocessor flag -DLAMMPS_ASYNC_IMD
 then fix imd will use POSIX threads to spawn a IMD communication
 thread on MPI rank 0 in order to offload data reading and writing
 from the main execution thread and potentially lower the inferred
 latencies for slow communication links. This feature has only been
-tested under linux.
-</P>
-<P>There are example scripts for using this package with LAMMPS in
+tested under linux.</p>
+<p>There are example scripts for using this package with LAMMPS in
 examples/USER/imd. Additional examples and a driver for use with the
 Novint Falcon game controller as haptic device can be found at:
-http://sites.google.com/site/akohlmey/software/vrpn-icms.
-</P>
-<P>The source code for this fix includes code developed by the
+<a class="reference external" href="http://sites.google.com/site/akohlmey/software/vrpn-icms">http://sites.google.com/site/akohlmey/software/vrpn-icms</a>.</p>
+<p>The source code for this fix includes code developed by the
 Theoretical and Computational Biophysics Group in the Beckman
 Institute for Advanced Science and Technology at the University of
 Illinois at Urbana-Champaign.  We thank them for providing a software
-interface that allows codes like LAMMPS to hook to <A HREF = "http://www.ks.uiuc.edu/Research/vmd">VMD</A>.
-</P>
-<P>Upon initialization of the fix, it will open a communication port on
+interface that allows codes like LAMMPS to hook to <a class="reference external" href="http://www.ks.uiuc.edu/Research/vmd">VMD</a>.</p>
+<p>Upon initialization of the fix, it will open a communication port on
 the node with MPI task 0 and wait for an incoming connection.  As soon
 as an IMD client is connected, the simulation will continue and the
-fix will send the current coordinates of the fix's group to the IMD
+fix will send the current coordinates of the fix&#8217;s group to the IMD
 client at every trate MD step. When using r-RESPA, trate applies to
 the steps of the outmost RESPA level.  During a run with an active IMD
 connection also the IMD client can request to apply forces to selected
-atoms of the fix group.
-</P>
-<P>The port number selected must be an available network port number.  On
-many machines, port numbers < 1024 are reserved for accounts with
+atoms of the fix group.</p>
+<p>The port number selected must be an available network port number.  On
+many machines, port numbers &lt; 1024 are reserved for accounts with
 system manager privilege and specific applications. If multiple imd
 fixes would be active at the same time, each needs to use a different
-port number.
-</P>
-<P>The <I>nowait</I> keyword controls the behavior of the fix when no IMD
-client is connected. With the default setting of <I>off</I>, LAMMPS will
+port number.</p>
+<p>The <em>nowait</em> keyword controls the behavior of the fix when no IMD
+client is connected. With the default setting of <em>off</em>, LAMMPS will
 wait until a connection is made before continuing with the
-execution. Setting <I>nowait</I> to <I>on</I> will have the LAMMPS code be ready
+execution. Setting <em>nowait</em> to <em>on</em> will have the LAMMPS code be ready
 to connect to a client, but continue with the simulation. This can for
 example be used to monitor the progress of an ongoing calculation
 without the need to be permanently connected or having to download a
-trajectory file.
-</P>
-<P>The <I>trate</I> keyword allows to select how often the coordinate data is
+trajectory file.</p>
+<p>The <em>trate</em> keyword allows to select how often the coordinate data is
 sent to the IMD client. It can also be changed on request of the IMD
-client through an IMD protocol message.  The <I>unwrap</I> keyword allows
-to send "unwrapped" coordinates to the IMD client that undo the
+client through an IMD protocol message.  The <em>unwrap</em> keyword allows
+to send &#8220;unwrapped&#8221; coordinates to the IMD client that undo the
 wrapping back of coordinates into the principle unit cell, as done by
-default in LAMMPS.  The <I>fscale</I> keyword allows to apply a scaling
+default in LAMMPS.  The <em>fscale</em> keyword allows to apply a scaling
 factor to forces transmitted by the IMD client. The IMD protocols
 stipulates that forces are transferred in kcal/mol/angstrom under the
 assumption that coordinates are given in angstrom. For LAMMPS runs
 with different units or as a measure to tweak the forces generated by
 the manipulation of the IMD client, this option allows to make
-adjustments.
-</P>
-<P>To connect VMD to a listening LAMMPS simulation on the same machine
+adjustments.</p>
+<p>To connect VMD to a listening LAMMPS simulation on the same machine
 with fix imd enabled, one needs to start VMD and load a coordinate or
 topology file that matches the fix group.  When the VMD command
-prompts appears, one types the command line:
-</P>
-<PRE>imd connect localhost 5678 
-</PRE>
-<P>This assumes that <I>fix imd</I> was started with 5678 as a port 
-number for the IMD protocol.
-</P>
-<P>The steps to do interactive manipulation of a running simulation in
-VMD are the following:
-</P>
-<P>In the Mouse menu of the VMD Main window, select "Mouse -> Force ->
-Atom".  You may alternately select "Residue", or "Fragment" to apply
+prompts appears, one types the command line:</p>
+<div class="highlight-python"><div class="highlight"><pre>imd connect localhost 5678
+</pre></div>
+</div>
+<p>This assumes that <em>fix imd</em> was started with 5678 as a port
+number for the IMD protocol.</p>
+<p>The steps to do interactive manipulation of a running simulation in
+VMD are the following:</p>
+<p>In the Mouse menu of the VMD Main window, select &#8220;Mouse -&gt; Force -&gt;
+Atom&#8221;.  You may alternately select &#8220;Residue&#8221;, or &#8220;Fragment&#8221; to apply
 forces to whole residues or fragments. Your mouse can now be used to
 apply forces to your simulation. Click on an atom, residue, or
 fragment and drag to apply a force. Click quickly without moving the
 mouse to turn the force off. You can also use a variety of 3D position
 trackers to apply forces to your simulation. Game controllers or haptic
-devices with force-feedback such as the Novint Falcon or Sensable 
+devices with force-feedback such as the Novint Falcon or Sensable
 PHANTOM allow you to feel the resistance due to inertia or interactions
-with neighbors that the atoms experience you are trying to move, as if 
-they were real objects. See the <A HREF = "http://www.ks.uiuc.edu/Research/vmd/imd/">VMD IMD Homepage</A> and the 
-<A HREF = "http://sites.google.com/site/akohlmey/software/vrpn-icms">VRPN-ICMS Homepage</A> for more details.
-</P>
-<P>If IMD control messages are received, a line of text describing the
+with neighbors that the atoms experience you are trying to move, as if
+they were real objects. See the <a class="reference external" href="http://www.ks.uiuc.edu/Research/vmd/imd/">VMD IMD Homepage</a> and the
+<a class="reference external" href="http://sites.google.com/site/akohlmey/software/vrpn-icms">VRPN-ICMS Homepage</a> for more details.</p>
+<p>If IMD control messages are received, a line of text describing the
 message and its effect will be printed to the LAMMPS output screen, if
-screen output is active.
-</P>
-
-
-
-
-
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+screen output is active.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global scalar or vector or per-atom
-quantities are stored by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the USER-MISC package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>When used in combination with VMD, a topology or coordinate file has
+quantities are stored by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
+This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the USER-MISC package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>When used in combination with VMD, a topology or coordinate file has
 to be loaded, which matches (in number and ordering of atoms) the
 group the fix is applied to. The fix internally sorts atom IDs by
 ascending integer value; in VMD (and thus the IMD protocol) those will
-be assigned 0-based consecutive index numbers.
-</P>
-<P>When using multiple active IMD connections at the same time, each
-needs to use a different port number.
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+be assigned 0-based consecutive index numbers.</p>
+<p>When using multiple active IMD connections at the same time, each
+needs to use a different port number.</p>
+<p><strong>Related commands:</strong> none</p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
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diff --git a/doc/fix_indent.html b/doc/fix_indent.html
index 4e77d2e948..625ea18f16 100644
--- a/doc/fix_indent.html
+++ b/doc/fix_indent.html
@@ -1,83 +1,194 @@
-<HTML>
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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-
-
-<HR>
-
-<H3>fix indent command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID indent K keyword values ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>indent = style name of this fix command 
-
-<LI>K = force constant for indenter surface (force/distance^2 units) 
-
-<LI>one or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>sphere</I> or <I>cylinder</I> or <I>plane</I> or <I>side</I> or <I>units</I> 
-
-<PRE>  <I>sphere</I> args = x y z R
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix indent command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-indent-command">
+<span id="index-0"></span><h1>fix indent command<a class="headerlink" href="#fix-indent-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID indent K keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>indent = style name of this fix command</li>
+<li>K = force constant for indenter surface (force/distance^2 units)</li>
+<li>one or more keyword/value pairs may be appended</li>
+<li>keyword = <em>sphere</em> or <em>cylinder</em> or <em>plane</em> or <em>side</em> or <em>units</em></li>
+</ul>
+<pre class="literal-block">
+<em>sphere</em> args = x y z R
     x,y,z = initial position of center of indenter (distance units)
     R = sphere radius of indenter (distance units)
     any of x,y,z,R can be a variable (see below)
-  <I>cylinder</I> args = dim c1 c2 R
-    dim = <I>x</I> or <I>y</I> or <I>z</I> = axis of cylinder
+  <em>cylinder</em> args = dim c1 c2 R
+    dim = <em>x</em> or <em>y</em> or <em>z</em> = axis of cylinder
     c1,c2 = coords of cylinder axis in other 2 dimensions (distance units)
     R = cylinder radius of indenter (distance units)
     any of c1,c2,R can be a variable (see below)
-  <I>plane</I> args = dim pos side
-    dim = <I>x</I> or <I>y</I> or <I>z</I> = plane perpendicular to this dimension
+  <em>plane</em> args = dim pos side
+    dim = <em>x</em> or <em>y</em> or <em>z</em> = plane perpendicular to this dimension
     pos = position of plane in dimension x, y, or z (distance units)
     pos can be a variable (see below)
-    side = <I>lo</I> or <I>hi</I>
-  <I>side</I> value = <I>in</I> or <I>out</I>
-    <I>in</I> = the indenter acts on particles inside the sphere or cylinder
-    <I>out</I> = the indenter acts on particles outside the sphere or cylinder
-  <I>units</I> value = <I>lattice</I> or <I>box</I>
+    side = <em>lo</em> or <em>hi</em>
+  <em>side</em> value = <em>in</em> or <em>out</em>
+    <em>in</em> = the indenter acts on particles inside the sphere or cylinder
+    <em>out</em> = the indenter acts on particles outside the sphere or cylinder
+  <em>units</em> value = <em>lattice</em> or <em>box</em>
     lattice = the geometry is defined in lattice units
-    box = the geometry is defined in simulation box units 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all indent 10.0 sphere 0.0 0.0 15.0 3.0
+    box = the geometry is defined in simulation box units
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all indent 10.0 sphere 0.0 0.0 15.0 3.0
 fix 1 all indent 10.0 sphere v_x v_y 0.0 v_radius side in
-fix 2 flow indent 10.0 cylinder z 0.0 0.0 10.0 units box 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Insert an indenter within a simulation box.  The indenter repels all
+fix 2 flow indent 10.0 cylinder z 0.0 0.0 10.0 units box
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Insert an indenter within a simulation box.  The indenter repels all
 atoms that touch it, so it can be used to push into a material or as
 an obstacle in a flow.  Or it can be used as a constraining wall
-around a simulation; see the discussion of the <I>side</I> keyword below.
-</P>
-<P>The indenter can either be spherical or cylindrical or planar.  You
-must set one of those 3 keywords.
-</P>
-<P>A spherical indenter exerts a force of magnitude
-</P>
-<PRE>F(r) = - K (r - R)^2 
-</PRE>
-<P>on each atom where <I>K</I> is the specified force constant, <I>r</I> is the
-distance from the atom to the center of the indenter, and <I>R</I> is the
-radius of the indenter.  The force is repulsive and F(r) = 0 for <I>r</I> >
-<I>R</I>.
-</P>
-<P>A cylindrical indenter exerts the same force, except that <I>r</I> is the
+around a simulation; see the discussion of the <em>side</em> keyword below.</p>
+<p>The indenter can either be spherical or cylindrical or planar.  You
+must set one of those 3 keywords.</p>
+<p>A spherical indenter exerts a force of magnitude</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">F</span><span class="p">(</span><span class="n">r</span><span class="p">)</span> <span class="o">=</span> <span class="o">-</span> <span class="n">K</span> <span class="p">(</span><span class="n">r</span> <span class="o">-</span> <span class="n">R</span><span class="p">)</span><span class="o">^</span><span class="mi">2</span>
+</pre></div>
+</div>
+<p>on each atom where <em>K</em> is the specified force constant, <em>r</em> is the
+distance from the atom to the center of the indenter, and <em>R</em> is the
+radius of the indenter.  The force is repulsive and F(r) = 0 for <em>r</em> &gt;
+<em>R</em>.</p>
+<p>A cylindrical indenter exerts the same force, except that <em>r</em> is the
 distance from the atom to the center axis of the cylinder.  The
-cylinder extends infinitely along its axis.
-</P>
-<P>Spherical and cylindrical indenters account for periodic boundaries in
+cylinder extends infinitely along its axis.</p>
+<p>Spherical and cylindrical indenters account for periodic boundaries in
 two ways.  First, the center point of a spherical indenter (x,y,z) or
 axis of a cylindrical indenter (c1,c2) is remapped back into the
 simulation box, if the box is periodic in a particular dimension.
@@ -85,127 +196,182 @@ This occurs every timestep if the indenter geometry is specified with
 a variable (see below), e.g. it is moving over time.  Second, the
 calculation of distance to the indenter center or axis accounts for
 periodic boundaries.  Both of these mean that an indenter can
-effectively move through and straddle one or more periodic boundaries.
-</P>
-<P>A planar indenter is really an axis-aligned infinite-extent wall
-exerting the same force on atoms in the system, where <I>R</I> is the
-position of the plane and <I>r-R</I> is the distance from the plane.  If
-the <I>side</I> parameter of the plane is specified as <I>lo</I> then it will
+effectively move through and straddle one or more periodic boundaries.</p>
+<p>A planar indenter is really an axis-aligned infinite-extent wall
+exerting the same force on atoms in the system, where <em>R</em> is the
+position of the plane and <em>r-R</em> is the distance from the plane.  If
+the <em>side</em> parameter of the plane is specified as <em>lo</em> then it will
 indent from the lo end of the simulation box, meaning that atoms with
-a coordinate less than the plane's current position will be pushed
+a coordinate less than the plane&#8217;s current position will be pushed
 towards the hi end of the box and atoms with a coordinate higher than
-the plane's current position will feel no force.  Vice versa if <I>side</I>
-is specified as <I>hi</I>.
-</P>
-<P>Any of the 4 quantities defining a spherical indenter's geometry can
-be specified as an equal-style <A HREF = "variable.html">variable</A>, namely <I>x</I>,
-<I>y</I>, <I>z</I>, or <I>R</I>.  Similarly, for a cylindrical indenter, any of <I>c1</I>,
-<I>c2</I>, or <I>R</I>, can be a variable.  For a planar indenter, <I>pos</I> can be
+the plane&#8217;s current position will feel no force.  Vice versa if <em>side</em>
+is specified as <em>hi</em>.</p>
+<p>Any of the 4 quantities defining a spherical indenter&#8217;s geometry can
+be specified as an equal-style <a class="reference internal" href="variable.html"><em>variable</em></a>, namely <em>x</em>,
+<em>y</em>, <em>z</em>, or <em>R</em>.  Similarly, for a cylindrical indenter, any of <em>c1</em>,
+<em>c2</em>, or <em>R</em>, can be a variable.  For a planar indenter, <em>pos</em> can be
 a variable.  If the value is a variable, it should be specified as
 v_name, where name is the variable name.  In this case, the variable
 will be evaluated each timestep, and its value used to define the
-indenter geometry.
-</P>
-<P>Note that equal-style variables can specify formulas with various
-mathematical functions, and include <A HREF = "thermo_style.html">thermo_style</A>
+indenter geometry.</p>
+<p>Note that equal-style variables can specify formulas with various
+mathematical functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a>
 command keywords for the simulation box parameters and timestep and
 elapsed time.  Thus it is easy to specify indenter properties that
 change as a function of time or span consecutive runs in a continuous
-fashion.  For the latter, see the <I>start</I> and <I>stop</I> keywords of the
-<A HREF = "run.html">run</A> command and the <I>elaplong</I> keyword of <A HREF = "thermo_style.html">thermo_style
-custom</A> for details.
-</P>
-<P>For example, if a spherical indenter's x-position is specfied as v_x,
-then this variable definition will keep it's center at a relative
+fashion.  For the latter, see the <em>start</em> and <em>stop</em> keywords of the
+<a class="reference internal" href="run.html"><em>run</em></a> command and the <em>elaplong</em> keyword of <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> for details.</p>
+<p>For example, if a spherical indenter&#8217;s x-position is specfied as v_x,
+then this variable definition will keep it&#8217;s center at a relative
 position in the simulation box, 1/4 of the way from the left edge to
-the right edge, even if the box size changes:
-</P>
-<PRE>variable x equal "xlo + 0.25*lx" 
-</PRE>
-<P>Similarly, either of these variable definitions will move the indenter
-from an initial position at 2.5 at a constant velocity of 5:
-</P>
-<PRE>variable x equal "2.5 + 5*elaplong*dt"
-variable x equal vdisplace(2.5,5) 
-</PRE>
-<P>If a spherical indenter's radius is specified as v_r, then these
+the right edge, even if the box size changes:</p>
+<div class="highlight-python"><div class="highlight"><pre>variable x equal &quot;xlo + 0.25*lx&quot;
+</pre></div>
+</div>
+<p>Similarly, either of these variable definitions will move the indenter
+from an initial position at 2.5 at a constant velocity of 5:</p>
+<div class="highlight-python"><div class="highlight"><pre>variable x equal &quot;2.5 + 5*elaplong*dt&quot;
+variable x equal vdisplace(2.5,5)
+</pre></div>
+</div>
+<p>If a spherical indenter&#8217;s radius is specified as v_r, then these
 variable definitions will grow the size of the indenter at a specfied
-rate.
-</P>
-<PRE>variable r0 equal 0.0
+rate.</p>
+<div class="highlight-python"><div class="highlight"><pre>variable r0 equal 0.0
 variable rate equal 1.0
-variable r equal "v_r0 + step*dt*v_rate" 
-</PRE>
-<P>If the <I>side</I> keyword is specified as <I>out</I>, which is the default,
+variable r equal &quot;v_r0 + step*dt*v_rate&quot;
+</pre></div>
+</div>
+<p>If the <em>side</em> keyword is specified as <em>out</em>, which is the default,
 then particles outside the indenter are pushded away from its outer
 surface, as described above.  This only applies to spherical or
-cylindrical indenters.  If the <I>side</I> keyword is specified as <I>in</I>,
+cylindrical indenters.  If the <em>side</em> keyword is specified as <em>in</em>,
 the action of the indenter is reversed.  Particles inside the indenter
 are pushed away from its inner surface.  In other words, the indenter
 is now a containing wall that traps the particles inside it.  If the
-radius shrinks over time, it will squeeze the particles.
-</P>
-<P>The <I>units</I> keyword determines the meaning of the distance units used
-to define the indenter geometry.  A <I>box</I> value selects standard
-distance units as defined by the <A HREF = "units.html">units</A> command,
-e.g. Angstroms for units = real or metal.  A <I>lattice</I> value means the
-distance units are in lattice spacings.  The <A HREF = "lattice.html">lattice</A>
+radius shrinks over time, it will squeeze the particles.</p>
+<p>The <em>units</em> keyword determines the meaning of the distance units used
+to define the indenter geometry.  A <em>box</em> value selects standard
+distance units as defined by the <a class="reference internal" href="units.html"><em>units</em></a> command,
+e.g. Angstroms for units = real or metal.  A <em>lattice</em> value means the
+distance units are in lattice spacings.  The <a class="reference internal" href="lattice.html"><em>lattice</em></a>
 command must have been previously used to define the lattice spacing.
 The (x,y,z) coords of the indenter position are scaled by the x,y,z
 lattice spacings respectively.  The radius of a spherical or
-cylindrical indenter is scaled by the x lattice spacing.
-</P>
-<P>Note that the units keyword only affects indenter geometry parameters
+cylindrical indenter is scaled by the x lattice spacing.</p>
+<p>Note that the units keyword only affects indenter geometry parameters
 specified directly with numbers, not those specified as variables.  In
-the latter case, you should use the <I>xlat</I>, <I>ylat</I>, <I>zlat</I> keywords of
-the <A HREF = "thermo_style.html">thermo_style</A> command if you want to include
-lattice spacings in a variable formula.
-</P>
-<P>The force constant <I>K</I> is not affected by the <I>units</I> keyword.  It is
+the latter case, you should use the <em>xlat</em>, <em>ylat</em>, <em>zlat</em> keywords of
+the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command if you want to include
+lattice spacings in a variable formula.</p>
+<p>The force constant <em>K</em> is not affected by the <em>units</em> keyword.  It is
 always in force/distance^2 units where force and distance are defined
-by the <A HREF = "units.html">units</A> command.  If you wish K to be scaled by the
+by the <a class="reference internal" href="units.html"><em>units</em></a> command.  If you wish K to be scaled by the
 lattice spacing, you can define K with a variable whose formula
-contains <I>xlat</I>, <I>ylat</I>, <I>zlat</I> keywords of the
-<A HREF = "thermo_style.html">thermo_style</A> command, e.g.
-</P>
-<PRE>variable k equal 100.0/xlat/xlat
-fix 1 all indent $k sphere ... 
-</PRE>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+contains <em>xlat</em>, <em>ylat</em>, <em>zlat</em> keywords of the
+<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>variable k equal 100.0/xlat/xlat
+fix 1 all indent $k sphere ...
+</pre></div>
+</div>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
 fix to add the energy of interaction between atoms and the indenter to
-the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
-output</A>.  The energy of each particle interacting
-with the indenter is K/3 (r - R)^3.
-</P>
-<P>This fix computes a global scalar energy and a global 3-vector of
-forces (on the indenter), which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  The scalar and vector values
-calculated by this fix are "extensive".
-</P>
-<P>The forces due to this fix are imposed during an energy minimization,
-invoked by the <A HREF = "minimize.html">minimize</A> command.  Note that if you
+the system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.  The energy of each particle interacting
+with the indenter is K/3 (r - R)^3.</p>
+<p>This fix computes a global scalar energy and a global 3-vector of
+forces (on the indenter), which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar and vector values
+calculated by this fix are &#8220;extensive&#8221;.</p>
+<p>The forces due to this fix are imposed during an energy minimization,
+invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.  Note that if you
 define the indenter geometry with a variable using a time-dependent
 formula, LAMMPS uses the iteration count in the minimizer as the
 timestep.  But it is almost certainly a bad idea to have the indenter
 change its position or size during a minimization.  LAMMPS does not
-check if you have done this.
-</P>
-<P>IMPORTANT NOTE: If you want the atom/indenter interaction energy to be
+check if you have done this.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you want the atom/indenter interaction energy to be
 included in the total potential energy of the system (the quantity
-being minimized), you must enable the <A HREF = "fix_modify.html">fix_modify</A>
-<I>energy</I> option for this fix.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are side = out and units = lattice.
-</P>
-</HTML>
+being minimized), you must enable the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a>
+<em>energy</em> option for this fix.</p>
+</div>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+<p><strong>Related commands:</strong> none</p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are side = out and units = lattice.</p>
+</div>
+</div>
+
+
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diff --git a/doc/fix_ipi.html b/doc/fix_ipi.html
index 1c76f7af28..91c57815cc 100644
--- a/doc/fix_ipi.html
+++ b/doc/fix_ipi.html
@@ -1,98 +1,267 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix ipi command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID ipi address port [unix] 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>ipi = style name of this fix command
-<LI>address = internet address (FQDN or IP), or UNIX socket name
-<LI>port = port number (ignored for UNIX sockets)
-<LI>optional keyword = <I>unix</I>, if present uses a unix socket 
-</UL>
-<P><B>Examples:</B>
-</P>
-<P>fix 1 all ipi my.server.com 12345
-fix 1 all ipi mysocket 666 unix
-</P>
-<P><B>Description:</B>
-</P>
-<P>This fix enables LAMMPS to be run as a client for the i-PI Python
-wrapper <A HREF = "#IPI">(IPI)</A> for performing a path integral molecular dynamics
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix ipi command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-ipi-command">
+<span id="index-0"></span><h1>fix ipi command<a class="headerlink" href="#fix-ipi-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID ipi address port [unix]
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>ipi = style name of this fix command</li>
+<li>address = internet address (FQDN or IP), or UNIX socket name</li>
+<li>port = port number (ignored for UNIX sockets)</li>
+<li>optional keyword = <em>unix</em>, if present uses a unix socket</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<p>fix 1 all ipi my.server.com 12345
+fix 1 all ipi mysocket 666 unix</p>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This fix enables LAMMPS to be run as a client for the i-PI Python
+wrapper <a class="reference internal" href="#ipi"><span>(IPI)</span></a> for performing a path integral molecular dynamics
 (PIMD) simulation.  The philosophy behind i-PI is described in the
-following publication <A HREF = "#IPICPC">(IPI-CPC)</A>.
-</P>
-<P>A version of the i-PI package, containing only files needed for use
+following publication <a class="reference internal" href="#ipicpc"><span>(IPI-CPC)</span></a>.</p>
+<p>A version of the i-PI package, containing only files needed for use
 with LAMMPS, is provided in the tools/i-pi directory.  See the
 tools/i-pi/manual.pdf for an introduction to i-PI.  The
 examples/USER/i-pi directory contains example scripts for using i-PI
-with LAMMPS.
-</P>
-<P>In brief, the path integral molecular dynamics is performed by the
+with LAMMPS.</p>
+<p>In brief, the path integral molecular dynamics is performed by the
 Python wrapper, while the client (LAMMPS in this case) simply computes
 forces and energy for each configuration. The communication between
 the two components takes place using sockets, and is reduced to the
 bare minimum. All the parameters of the dynamics are specified in the
 input of i-PI, and all the parameters of the force field must be
-specified as LAMMPS inputs, preceding the <I>fix ipi</I> command.
-</P>
-<P>The server address must be specified by the <I>address</I> argument, and
+specified as LAMMPS inputs, preceding the <em>fix ipi</em> command.</p>
+<p>The server address must be specified by the <em>address</em> argument, and
 can be either the IP address, the fully-qualified name of the server,
 or the name of a UNIX socket for local, faster communication. In the
-case of internet sockets, the <I>port</I> argument specifies the port
-number on which i-PI is listening, while the <I>unix</I> optional switch
-specifies that the socket is a UNIX socket.
-</P>
-<P>Note that there is no check of data integrity, or that the atomic
+case of internet sockets, the <em>port</em> argument specifies the port
+number on which i-PI is listening, while the <em>unix</em> optional switch
+specifies that the socket is a UNIX socket.</p>
+<p>Note that there is no check of data integrity, or that the atomic
 configurations make sense. It is assumed that the species in the i-PI
 input are listed in the same order as in the data file of LAMMPS. The
 initial configuration is ignored, as it will be substituted with the
-coordinates received from i-PI before forces are ever evaluated.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>There is no restart information associated with this fix, since all
-the dynamical parameters are dealt with by i-PI.
-</P>
-<P><B>Restrictions:</B> 
-</P>
-<P>Using this fix on anything other than all atoms requires particular
+coordinates received from i-PI before forces are ever evaluated.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>There is no restart information associated with this fix, since all
+the dynamical parameters are dealt with by i-PI.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>Using this fix on anything other than all atoms requires particular
 care, since i-PI will know nothing on atoms that are not those whose
 coordinates are transferred. However, one could use this strategy to
 define an external potential acting on the atoms that are moved by
-i-PI.
-</P>
-<P>This fix is part of the USER-MISC package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.  Because of
+i-PI.</p>
+<p>This fix is part of the USER-MISC package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.  Because of
 the use of UNIX domain sockets, this fix will only work in a UNIX
-environment.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nve.html">fix nve</A>
-</P>
-<HR>
+environment.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a></p>
+<hr class="docutils" />
+<p id="ipicpc"><strong>(IPI-CPC)</strong> Ceriotti, More and Manolopoulos, Comp Phys Comm, 185,
+1019-1026 (2014).</p>
+<p id="ipi"><strong>(IPI)</strong>
+<a class="reference external" href="http://epfl-cosmo.github.io/gle4md/index.html?page=ipi">http://epfl-cosmo.github.io/gle4md/index.html?page=ipi</a></p>
+</div>
+</div>
 
-<A NAME = "IPICPC"></A>
 
-<P><B>(IPI-CPC)</B> Ceriotti, More and Manolopoulos, Comp Phys Comm, 185,
-1019-1026 (2014).
-</P>
-<A NAME = "IPI"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(IPI)</B>
-<A HREF = "http://epfl-cosmo.github.io/gle4md/index.html?page=ipi">http://epfl-cosmo.github.io/gle4md/index.html?page=ipi</A>
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
+            FILE_SUFFIX:'.html',
+            HAS_SOURCE:  true
+        };
+    </script>
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+      <script type="text/javascript" src="_static/underscore.js"></script>
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\ No newline at end of file
diff --git a/doc/fix_langevin.html b/doc/fix_langevin.html
index 78687927d9..82b6ef3a03 100644
--- a/doc/fix_langevin.html
+++ b/doc/fix_langevin.html
@@ -1,362 +1,490 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
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-
-
-<HR>
-
-<H3>fix langevin command 
-</H3>
-<H3>fix langevin/kk command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID langevin Tstart Tstop damp seed keyword values ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>langevin = style name of this fix command 
-
-<LI>Tstart,Tstop = desired temperature at start/end of run (temperature units) 
-
-<LI>Tstart can be a variable (see below) 
-
-<LI>damp = damping parameter (time units) 
-
-<LI>seed = random number seed to use for white noise (positive integer) 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>angmom</I> or <I>omega</I> or <I>scale</I> or <I>tally</I> or <I>zero</I> 
-
-<PRE>  <I>angmom</I> value = <I>no</I> or scale
-    <I>no</I> = do not thermostat rotational degrees of freedom via the angular momentum
+      
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+      
+    <li>fix langevin command</li>
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+            <a href="Section_commands.html#comm">Commands</a>
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+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-langevin-command">
+<span id="index-0"></span><h1>fix langevin command<a class="headerlink" href="#fix-langevin-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-langevin-kk-command">
+<h1>fix langevin/kk command<a class="headerlink" href="#fix-langevin-kk-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID langevin Tstart Tstop damp seed keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>langevin = style name of this fix command</li>
+<li>Tstart,Tstop = desired temperature at start/end of run (temperature units)</li>
+<li>Tstart can be a variable (see below)</li>
+<li>damp = damping parameter (time units)</li>
+<li>seed = random number seed to use for white noise (positive integer)</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>angmom</em> or <em>omega</em> or <em>scale</em> or <em>tally</em> or <em>zero</em></li>
+</ul>
+<pre class="literal-block">
+<em>angmom</em> value = <em>no</em> or scale
+    <em>no</em> = do not thermostat rotational degrees of freedom via the angular momentum
     factor = do thermostat rotational degrees of freedom via the angular momentum and apply numeric factor as discussed below
-  <I>gjf</I> value = <I>no</I> or <I>yes</I>
-    <I>no</I> = use standard formulation
-    <I>yes</I> = use Gronbech-Jensen/Farago formulation
-  <I>omega</I> value = <I>no</I> or <I>yes</I>
-    <I>no</I> = do not thermostat rotational degrees of freedom via the angular velocity
-    <I>yes</I> = do thermostat rotational degrees of freedom via the angular velocity
-  <I>scale</I> values = type ratio
+  <em>gjf</em> value = <em>no</em> or <em>yes</em>
+    <em>no</em> = use standard formulation
+    <em>yes</em> = use Gronbech-Jensen/Farago formulation
+  <em>omega</em> value = <em>no</em> or <em>yes</em>
+    <em>no</em> = do not thermostat rotational degrees of freedom via the angular velocity
+    <em>yes</em> = do thermostat rotational degrees of freedom via the angular velocity
+  <em>scale</em> values = type ratio
     type = atom type (1-N)
     ratio = factor by which to scale the damping coefficient
-  <I>tally</I> value = <I>no</I> or <I>yes</I>
-    <I>no</I> = do not tally the energy added/subtracted to atoms
-    <I>yes</I> = do tally the energy added/subtracted to atoms
-  <I>zero</I> value = <I>no</I> or <I>yes</I>
-    <I>no</I> = do not set total random force to zero
-    <I>yes</I> = set total random force to zero 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 3 boundary langevin 1.0 1.0 1000.0 699483
+  <em>tally</em> value = <em>no</em> or <em>yes</em>
+    <em>no</em> = do not tally the energy added/subtracted to atoms
+    <em>yes</em> = do tally the energy added/subtracted to atoms
+  <em>zero</em> value = <em>no</em> or <em>yes</em>
+    <em>no</em> = do not set total random force to zero
+    <em>yes</em> = set total random force to zero
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 3 boundary langevin 1.0 1.0 1000.0 699483
 fix 1 all langevin 1.0 1.1 100.0 48279 scale 3 1.5
-fix 1 all langevin 1.0 1.1 100.0 48279 angmom 3.333 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Apply a Langevin thermostat as described in <A HREF = "#Schneider">(Schneider)</A>
+fix 1 all langevin 1.0 1.1 100.0 48279 angmom 3.333
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Apply a Langevin thermostat as described in <a class="reference internal" href="fix_langevin_eff.html#schneider"><span>(Schneider)</span></a>
 to a group of atoms which models an interaction with a background
-implicit solvent.  Used with <A HREF = "fix_nve.html">fix nve</A>, this command
+implicit solvent.  Used with <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, this command
 performs Brownian dynamics (BD), since the total force on each atom
-will have the form:
-</P>
-<PRE>F = Fc + Ff + Fr
+will have the form:</p>
+<div class="highlight-python"><div class="highlight"><pre>F = Fc + Ff + Fr
 Ff = - (m / damp) v
-Fr is proportional to sqrt(Kb T m / (dt damp)) 
-</PRE>
-<P>Fc is the conservative force computed via the usual inter-particle
-interactions (<A HREF = "pair_style.html">pair_style</A>,
-<A HREF = "bond_style.html">bond_style</A>, etc).
-</P>
-<P>The Ff and Fr terms are added by this fix on a per-particle basis.
-See the <A HREF = "pair_dpd.html">pair_style dpd/tstat</A> command for a
+Fr is proportional to sqrt(Kb T m / (dt damp))
+</pre></div>
+</div>
+<p>Fc is the conservative force computed via the usual inter-particle
+interactions (<a class="reference internal" href="pair_style.html"><em>pair_style</em></a>,
+<a class="reference internal" href="bond_style.html"><em>bond_style</em></a>, etc).</p>
+<p>The Ff and Fr terms are added by this fix on a per-particle basis.
+See the <a class="reference internal" href="pair_dpd.html"><em>pair_style dpd/tstat</em></a> command for a
 thermostatting option that adds similar terms on a pairwise basis to
-pairs of interacting particles.
-</P>
-<P>Ff is a frictional drag or viscous damping term proportional to the
-particle's velocity.  The proportionality constant for each atom is
+pairs of interacting particles.</p>
+<p>Ff is a frictional drag or viscous damping term proportional to the
+particle&#8217;s velocity.  The proportionality constant for each atom is
 computed as m/damp, where m is the mass of the particle and damp is
-the damping factor specified by the user.
-</P>
-<P>Fr is a force due to solvent atoms at a temperature T randomly bumping
+the damping factor specified by the user.</p>
+<p>Fr is a force due to solvent atoms at a temperature T randomly bumping
 into the particle.  As derived from the fluctuation/dissipation
 theorem, its magnitude as shown above is proportional to sqrt(Kb T m /
 dt damp), where Kb is the Boltzmann constant, T is the desired
 temperature, m is the mass of the particle, dt is the timestep size,
 and damp is the damping factor.  Random numbers are used to randomize
 the direction and magnitude of this force as described in
-<A HREF = "#Dunweg">(Dunweg)</A>, where a uniform random number is used (instead of
-a Gaussian random number) for speed.
-</P>
-<P>Note that unless you use the <I>omega</I> or <I>angmom</I> keywords, the
+<a class="reference internal" href="fix_langevin_eff.html#dunweg"><span>(Dunweg)</span></a>, where a uniform random number is used (instead of
+a Gaussian random number) for speed.</p>
+<p>Note that unless you use the <em>omega</em> or <em>angmom</em> keywords, the
 thermostat effect of this fix is applied to only the translational
 degrees of freedom for the particles, which is an important
 consideration for finite-size particles, which have rotational degrees
 of freedom, are being thermostatted.  The translational degrees of
 freedom can also have a bias velocity removed from them before
-thermostatting takes place; see the description below.
-</P>
-<P>IMPORTANT NOTE: Unlike the <A HREF = "fix_nh.html">fix nvt</A> command which
+thermostatting takes place; see the description below.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Unlike the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command which
 performs Nose/Hoover thermostatting AND time integration, this fix
 does NOT perform time integration.  It only modifies forces to effect
 thermostatting.  Thus you must use a separate time integration fix,
-like <A HREF = "fix_nve.html">fix nve</A> to actually update the velocities and
+like <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> to actually update the velocities and
 positions of atoms using the modified forces.  Likewise, this fix
 should not normally be used on atoms that also have their temperature
-controlled by another fix - e.g. by <A HREF = "fix_nh.html">fix nvt</A> or <A HREF = "fix_temp_rescale.html">fix
-temp/rescale</A> commands.
-</P>
-<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
+controlled by another fix - e.g. by <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> or <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a> commands.</p>
+</div>
+<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting.
-</P>
-<P>The desired temperature at each timestep is a ramped value during the
-run from <I>Tstart</I> to <I>Tstop</I>.
-</P>
-<P><I>Tstart</I> can be specified as an equal-style or atom-style
-<A HREF = "variable.html">variable</A>.  In this case, the <I>Tstop</I> setting is
+thermostatting.</p>
+<p>The desired temperature at each timestep is a ramped value during the
+run from <em>Tstart</em> to <em>Tstop</em>.</p>
+<p><em>Tstart</em> can be specified as an equal-style or atom-style
+<a class="reference internal" href="variable.html"><em>variable</em></a>.  In this case, the <em>Tstop</em> setting is
 ignored.  If the value is a variable, it should be specified as
 v_name, where name is the variable name.  In this case, the variable
 will be evaluated each timestep, and its value used to determine the
-target temperature.
-</P>
-<P>Equal-style variables can specify formulas with various mathematical
-functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
+target temperature.</p>
+<p>Equal-style variables can specify formulas with various mathematical
+functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
 keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent temperature.
-</P>
-<P>Atom-style variables can specify the same formulas as equal-style
+time.  Thus it is easy to specify a time-dependent temperature.</p>
+<p>Atom-style variables can specify the same formulas as equal-style
 variables but can also include per-atom values, such as atom
 coordinates.  Thus it is easy to specify a spatially-dependent
-temperature with optional time-dependence as well.
-</P>
-<P>Like other fixes that perform thermostatting, this fix can be used
-with <A HREF = "compute.html">compute commands</A> that remove a "bias" from the
+temperature with optional time-dependence as well.</p>
+<p>Like other fixes that perform thermostatting, this fix can be used
+with <a class="reference internal" href="compute.html"><em>compute commands</em></a> that remove a &#8220;bias&#8221; from the
 atom velocities.  E.g. removing the center-of-mass velocity from a
 group of atoms or removing the x-component of velocity from the
 calculation.  This is not done by default, but only if the
-<A HREF = "fix_modify.html">fix_modify</A> command is used to assign a temperature
+<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command is used to assign a temperature
 compute to this fix that includes such a bias term.  See the doc pages
-for individual <A HREF = "compute.html">compute commands</A> to determine which ones
+for individual <a class="reference internal" href="compute.html"><em>compute commands</em></a> to determine which ones
 include a bias.  In this case, the thermostat works in the following
 manner: bias is removed from each atom, thermostatting is performed on
 the remaining thermal degrees of freedom, and the bias is added back
-in.
-</P>
-<P>The <I>damp</I> parameter is specified in time units and determines how
+in.</p>
+<p>The <em>damp</em> parameter is specified in time units and determines how
 rapidly the temperature is relaxed.  For example, a value of 100.0
 means to relax the temperature in a timespan of (roughly) 100 time
-units (tau or fmsec or psec - see the <A HREF = "units.html">units</A> command).
+units (tau or fmsec or psec - see the <a class="reference internal" href="units.html"><em>units</em></a> command).
 The damp factor can be thought of as inversely related to the
 viscosity of the solvent.  I.e. a small relaxation time implies a
 hi-viscosity solvent and vice versa.  See the discussion about gamma
-and viscosity in the documentation for the <A HREF = "fix_viscous.html">fix
-viscous</A> command for more details.
-</P>
-<P>The random # <I>seed</I> must be a positive integer.  A Marsaglia random
+and viscosity in the documentation for the <a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a> command for more details.</p>
+<p>The random # <em>seed</em> must be a positive integer.  A Marsaglia random
 number generator is used.  Each processor uses the input seed to
 generate its own unique seed and its own stream of random numbers.
 Thus the dynamics of the system will not be identical on two runs on
-different numbers of processors.
-</P>
-<HR>
-
-<P>The keyword/value option pairs are used in the following ways.
-</P>
-<P>The keyword <I>angmom</I> and <I>omega</I> keywords enable thermostatting of
+different numbers of processors.</p>
+<hr class="docutils" />
+<p>The keyword/value option pairs are used in the following ways.</p>
+<p>The keyword <em>angmom</em> and <em>omega</em> keywords enable thermostatting of
 rotational degrees of freedom in addition to the usual translational
-degrees of freedom.  This can only be done for finite-size particles.
-</P>
-<P>A simulation using atom_style sphere defines an omega for finite-size
+degrees of freedom.  This can only be done for finite-size particles.</p>
+<p>A simulation using atom_style sphere defines an omega for finite-size
 spheres.  A simulation using atom_style ellipsoid defines a finite
 size and shape for aspherical particles and an angular momentum.
 The Langevin formulas for thermostatting the rotational degrees of
 freedom are the same as those above, where force is replaced by
 torque, m is replaced by the moment of inertia I, and v is replaced by
 omega (which is derived from the angular momentum in the case of
-aspherical particles).
-</P>
-<P>The rotational temperature of the particles can be monitored by the
-<A HREF = "compute_temp_sphere.html">compute temp/sphere</A> and <A HREF = "compute_temp_asphere.html">compute
-temp/asphere</A> commands with their rotate
-options.
-</P>
-<P>For the <I>omega</I> keyword there is also a scale factor of 10.0/3.0 that
+aspherical particles).</p>
+<p>The rotational temperature of the particles can be monitored by the
+<a class="reference internal" href="compute_temp_sphere.html"><em>compute temp/sphere</em></a> and <a class="reference internal" href="compute_temp_asphere.html"><em>compute temp/asphere</em></a> commands with their rotate
+options.</p>
+<p>For the <em>omega</em> keyword there is also a scale factor of 10.0/3.0 that
 is applied as a multiplier on the Ff (damping) term in the equation
 above and of sqrt(10.0/3.0) as a multiplier on the Fr term.  This does
 not affect the thermostatting behaviour of the Langevin formalism but
 insures that the randomized rotational diffusivity of spherical
-particles is correct.
-</P>
-<P>For the <I>angmom</I> keyword a similar scale factor is needed which is
+particles is correct.</p>
+<p>For the <em>angmom</em> keyword a similar scale factor is needed which is
 10.0/3.0 for spherical particles, but is anisotropic for aspherical
 particles (e.g. ellipsoids).  Currently LAMMPS only applies an
 isotropic scale factor, and you can choose its magnitude as the
-specified value of the <I>angmom</I> keyword.  If your aspherical particles
+specified value of the <em>angmom</em> keyword.  If your aspherical particles
 are (nearly) spherical than a value of 10.0/3.0 = 3.333 is a good
 choice.  If they are highly aspherical, a value of 1.0 is as good a
 choice as any, since the effects on rotational diffusivity of the
 particles will be incorrect regardless.  Note that for any reasonable
-scale factor, the thermostatting effect of the <I>angmom</I> keyword on the
+scale factor, the thermostatting effect of the <em>angmom</em> keyword on the
 rotational temperature of the aspherical particles should still be
-valid.
-</P>
-<P>The keyword <I>scale</I> allows the damp factor to be scaled up or down by
+valid.</p>
+<p>The keyword <em>scale</em> allows the damp factor to be scaled up or down by
 the specified factor for atoms of that type.  This can be useful when
 different atom types have different sizes or masses.  It can be used
 multiple times to adjust damp for several atom types.  Note that
 specifying a ratio of 2 increases the relaxation time which is
-equivalent to the solvent's viscosity acting on particles with 1/2 the
+equivalent to the solvent&#8217;s viscosity acting on particles with 1/2 the
 diameter.  This is the opposite effect of scale factors used by the
-<A HREF = "fix_viscous.html">fix viscous</A> command, since the damp factor in fix
-<I>langevin</I> is inversely related to the gamma factor in fix <I>viscous</I>.
-Also note that the damping factor in fix <I>langevin</I> includes the
-particle mass in Ff, unlike fix <I>viscous</I>.  Thus the mass and size of
+<a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a> command, since the damp factor in fix
+<em>langevin</em> is inversely related to the gamma factor in fix <em>viscous</em>.
+Also note that the damping factor in fix <em>langevin</em> includes the
+particle mass in Ff, unlike fix <em>viscous</em>.  Thus the mass and size of
 different atom types should be accounted for in the choice of ratio
-values.
-</P>
-<P>The keyword <I>tally</I> enables the calculation of the cumulative energy
+values.</p>
+<p>The keyword <em>tally</em> enables the calculation of the cumulative energy
 added/subtracted to the atoms as they are thermostatted.  Effectively
 it is the energy exchanged between the infinite thermal reservoir and
 the particles.  As described below, this energy can then be printed
 out or added to the potential energy of the system to monitor energy
-conservation.
-</P>
-<P>IMPORTANT NOTE: this accumulated energy does NOT include kinetic
-energy removed by the <I>zero</I> flag. LAMMPS will print a warning when
-both options are active.
-</P>
-<P>The keyword <I>zero</I> can be used to eliminate drift due to the
+conservation.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">this accumulated energy does NOT include kinetic
+energy removed by the <em>zero</em> flag. LAMMPS will print a warning when
+both options are active.</p>
+</div>
+<p>The keyword <em>zero</em> can be used to eliminate drift due to the
 thermostat. Because the random forces on different atoms are
 independent, they do not sum exactly to zero.  As a result, this fix
 applies a small random force to the entire system, and the
 center-of-mass of the system undergoes a slow random walk.  If the
-keyword <I>zero</I> is set to <I>yes</I>, the total random force is set exactly
+keyword <em>zero</em> is set to <em>yes</em>, the total random force is set exactly
 to zero by subtracting off an equal part of it from each atom in the
 group.  As a result, the center-of-mass of a system with zero initial
-momentum will not drift over time.
-</P>
-<P>The keyword <I>gjf</I> can be used to run the <A HREF = "#Gronbech-Jensen">Gronbech-Jensen/Farago
-</A> time-discretization of the Langevin model.  As
+momentum will not drift over time.</p>
+<p>The keyword <em>gjf</em> can be used to run the <a class="reference internal" href="#gronbech-jensen"><span>Gronbech-Jensen/Farago</span></a> time-discretization of the Langevin model.  As
 described in the papers cited below, the purpose of this method is to
 enable longer timesteps to be used (up to the numerical stability
 limit of the integrator), while still producing the correct Boltzmann
 distribution of atom positions.  It is implemented within LAMMPS, by
 changing how the the random force is applied so that it is composed of
 the average of two random forces representing half-contributions from
-the previous and current time intervals.  
-</P>
-<P>In common with all methods based on Verlet integration, the
+the previous and current time intervals.</p>
+<p>In common with all methods based on Verlet integration, the
 discretized velocities generated by this method in conjunction with
 velocity-Verlet time integration are not exactly conjugate to the
 positions.  As a result the temperature (computed from the discretized
 velocities) will be systematically lower than the target temperature,
 by a small amount which grows with the timestep.  Nonetheless, the
 distribution of atom positions will still be consistent with the
-target temperature.
-</P>
-<P>As an example of using the <I>gjf</I> keyword, for molecules containing C-H
+target temperature.</p>
+<p>As an example of using the <em>gjf</em> keyword, for molecules containing C-H
 bonds, configurational properties generated with dt = 2.5 fs and tdamp
 = 100 fs are indistinguishable from dt = 0.5 fs.  Because the velocity
 distribution systematically decreases with increasing timestep, the
 method should not be used to generate properties that depend on the
 velocity distribution, such as the velocity autocorrelation function
 (VACF). In this example, the velocity distribution at dt = 2.5fs
-generates an average temperature of 220 K, instead of 300 K.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+generates an average temperature of 220 K, instead of 300 K.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  Because the state of the random number generator
-is not saved in restart files, this means you cannot do "exact"
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Because the state of the random number generator
+is not saved in restart files, this means you cannot do &#8220;exact&#8221;
 restarts with this fix, where the simulation continues on the same as
 if no restart had taken place.  However, in a statistical sense, a
-restarted simulation should produce the same behavior.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
-fix.  You can use it to assign a temperature <A HREF = "compute.html">compute</A>
+restarted simulation should produce the same behavior.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> option is supported by this
+fix.  You can use it to assign a temperature <a class="reference internal" href="compute.html"><em>compute</em></a>
 you have defined to this fix which will be used in its thermostatting
 procedure, as described above.  For consistency, the group used by
-this fix and by the compute should be the same.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+this fix and by the compute should be the same.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
 fix to add the energy change induced by Langevin thermostatting to the
-system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
-output</A>.  Note that use of this option requires
-setting the <I>tally</I> keyword to <I>yes</I>.
-</P>
-<P>This fix computes a global scalar which can be accessed by various
-<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
+system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.  Note that use of this option requires
+setting the <em>tally</em> keyword to <em>yes</em>.</p>
+<p>This fix computes a global scalar which can be accessed by various
+<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
 cummulative energy change due to this fix.  The scalar value
-calculated by this fix is "extensive".  Note that calculation of this
-quantity requires setting the <I>tally</I> keyword to <I>yes</I>.
-</P>
-<P>This fix can ramp its target temperature over multiple runs, using the
-<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
-<A HREF = "run.html">run</A> command for details of how to do this.
-</P>
-<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>, <A HREF = "fix_viscous.html">fix
-viscous</A>, <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "pair_dpd.html">pair_style
-dpd/tstat</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are angmom = no, omega = no, scale = 1.0 for all
-types, tally = no, zero = no, gjf = no.
-</P>
-<HR>
+calculated by this fix is &#8220;extensive&#8221;.  Note that calculation of this
+quantity requires setting the <em>tally</em> keyword to <em>yes</em>.</p>
+<p>This fix can ramp its target temperature over multiple runs, using the
+<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
+<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
+<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="pair_dpd.html"><em>pair_style dpd/tstat</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are angmom = no, omega = no, scale = 1.0 for all
+types, tally = no, zero = no, gjf = no.</p>
+<hr class="docutils" />
+<p id="dunweg"><strong>(Dunweg)</strong> Dunweg and Paul, Int J of Modern Physics C, 2, 817-27 (1991).</p>
+<p id="schneider"><strong>(Schneider)</strong> Schneider and Stoll, Phys Rev B, 17, 1302 (1978).</p>
+<p id="gronbech-jensen"><strong>(Gronbech-Jensen)</strong> Gronbech-Jensen and Farago, Mol Phys, 111, 983
+(2013); Gronbech-Jensen, Hayre, and Farago, Comp Phys Comm,
+185, 524 (2014)</p>
+</div>
+</div>
 
-<A NAME = "Dunweg"></A>
 
-<P><B>(Dunweg)</B> Dunweg and Paul, Int J of Modern Physics C, 2, 817-27 (1991).
-</P>
-<A NAME = "Schneider"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Schneider)</B> Schneider and Stoll, Phys Rev B, 17, 1302 (1978).
-</P>
-<A NAME = "Gronbech-Jensen"></A>
+  <hr/>
 
-<P><B>(Gronbech-Jensen)</B> Gronbech-Jensen and Farago, Mol Phys, 111, 983
-(2013); Gronbech-Jensen, Hayre, and Farago, Comp Phys Comm, 
-185, 524 (2014)
-</P>
-</HTML>
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+        &copy; Copyright .
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\ No newline at end of file
diff --git a/doc/fix_langevin_drude.html b/doc/fix_langevin_drude.html
index a118f323c6..b181e27176 100644
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+++ b/doc/fix_langevin_drude.html
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
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-
-
-<HR>
-
-<H3>fix langevin/drude command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID langevin/drude Tcom damp_com seed_com Tdrude damp_drude seed_drude keyword values ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>langevin/drude = style name of this fix command 
-
-<LI>Tcom = desired temperature of the centers of mass (temperature units) 
-
-<LI>damp_com = damping parameter for the thermostat on centers of mass (time units) 
-
-<LI>seed_com = random number seed to use for white noise of the thermostat on centers of mass (positive integer) 
-
-<LI>Tdrude = desired temperature of the Drude oscillators (temperature units) 
-
-<LI>damp_drude = damping parameter for the thermostat on Drude oscillators (time units) 
-
-<LI>seed_drude = random number seed to use for white noise of the thermostat on Drude oscillators (positive integer) 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>zero</I> 
-
-<PRE>  <I>zero</I> value = <I>no</I> or <I>yes</I>
-    <I>no</I> = do not set total random force on centers of mass to zero
-    <I>yes</I> = set total random force on centers of mass to zero 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 3 all langevin/drude 300.0 100.0 19377 1.0 20.0 83451
-fix 1 all langevin/drude 298.15 100.0 19377 5.0 10.0 83451 zero yes 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Apply two Langevin thermostats as described in <A HREF = "#Jiang">(Jiang)</A> for
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix langevin/drude command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-langevin-drude-command">
+<span id="index-0"></span><h1>fix langevin/drude command<a class="headerlink" href="#fix-langevin-drude-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID langevin/drude Tcom damp_com seed_com Tdrude damp_drude seed_drude keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>langevin/drude = style name of this fix command</li>
+<li>Tcom = desired temperature of the centers of mass (temperature units)</li>
+<li>damp_com = damping parameter for the thermostat on centers of mass (time units)</li>
+<li>seed_com = random number seed to use for white noise of the thermostat on centers of mass (positive integer)</li>
+<li>Tdrude = desired temperature of the Drude oscillators (temperature units)</li>
+<li>damp_drude = damping parameter for the thermostat on Drude oscillators (time units)</li>
+<li>seed_drude = random number seed to use for white noise of the thermostat on Drude oscillators (positive integer)</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>zero</em></li>
+</ul>
+<pre class="literal-block">
+<em>zero</em> value = <em>no</em> or <em>yes</em>
+    <em>no</em> = do not set total random force on centers of mass to zero
+    <em>yes</em> = set total random force on centers of mass to zero
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 3 all langevin/drude 300.0 100.0 19377 1.0 20.0 83451
+fix 1 all langevin/drude 298.15 100.0 19377 5.0 10.0 83451 zero yes
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Apply two Langevin thermostats as described in <a class="reference internal" href="tutorial_drude.html#jiang"><span>(Jiang)</span></a> for
 thermalizing the reduced degrees of freedom of Drude oscillators.
-This link describes how to use the <A HREF = "tutorial_drude.html">thermalized Drude oscillator
-model</A> in LAMMPS and polarizable models in LAMMPS
-are discussed in <A HREF = "Section_howto.html#howto_25">this Section</A>.
-</P>
-<P>Drude oscillators are a way to simulate polarizables atoms, by
+This link describes how to use the <a class="reference internal" href="tutorial_drude.html"><em>thermalized Drude oscillator model</em></a> in LAMMPS and polarizable models in LAMMPS
+are discussed in <a class="reference internal" href="Section_howto.html#howto-25"><span>this Section</span></a>.</p>
+<p>Drude oscillators are a way to simulate polarizables atoms, by
 splitting them into a core and a Drude particle bound by a harmonic
 bond.  The thermalization works by transforming the particles degrees
 of freedom by these equations.  In these equations upper case denotes
 atomic or center of mass values and lower case denotes Drude particle
 or dipole values. Primes denote the transformed (reduced) values,
-while bare letters denote the original values.
-</P>
-Velocities:
-\begin{equation} V' = \frac {M\, V + m\, v} {M'} \end{equation}
-\begin{equation} v' = v - V \end{equation}
+while bare letters denote the original values.</p>
+<p>Velocities:
+begin{equation} V&#8217; = frac {M, V + m, v} {M&#8217;} end{equation}
+begin{equation} v&#8217; = v - V end{equation}
 Masses:
-\begin{equation} M' = M + m \end{equation}
-\begin{equation} m' = \frac {M\, m } {M'} \end{equation}
+begin{equation} M&#8217; = M + m end{equation}
+begin{equation} m&#8217; = frac {M, m } {M&#8217;} end{equation}
 The Langevin forces are computed as
-\begin{equation} F' = - \frac {M'} {\mathtt{damp\_com}}\, V' + F_r' \end{equation}
-\begin{equation} f' = - \frac {m'} {\mathtt{damp\_drude}}\, v' + f_r' \end{equation}
-\(F_r'\) is a random force proportional to 
-\(\sqrt { \frac {2\, k_B \mathtt{Tcom}\, m'} 
-                 {\mathrm dt\, \mathtt{damp\_com} } 
-        } \). 
-<BR>
-\(f_r'\) is a random force proportional to 
-\(\sqrt { \frac {2\, k_B \mathtt{Tdrude}\, m'} 
-                 {\mathrm dt\, \mathtt{damp\_drude} } 
-        } \). 
-<BR>
-<P>Then the real forces acting on the particles are computed from the inverse 
+begin{equation} F&#8217; = - frac {M&#8217;} {mathtt{damp_com}}, V&#8217; + F_r&#8217; end{equation}
+begin{equation} f&#8217; = - frac {m&#8217;} {mathtt{damp_drude}}, v&#8217; + f_r&#8217; end{equation}
+(F_r&#8217;) is a random force proportional to
+(sqrt { frac {2, k_B mathtt{Tcom}, m&#8217;}</p>
+<blockquote>
+<div><blockquote>
+<div>{mathrm dt, mathtt{damp_com} }</div></blockquote>
+<p>} ).</p>
+</div></blockquote>
+<p>(f_r&#8217;) is a random force proportional to
+(sqrt { frac {2, k_B mathtt{Tdrude}, m&#8217;}</p>
+<blockquote>
+<div><blockquote>
+<div>{mathrm dt, mathtt{damp_drude} }</div></blockquote>
+<p>} ).</p>
+</div></blockquote>
+<p>Then the real forces acting on the particles are computed from the inverse
 transform:
-\begin{equation} F = \frac M {M'}\, F' - f' \end{equation}
-\begin{equation} f = \frac m {M'}\, F' + f' \end{equation}
-</P>
-<P>This fix also thermostates non-polarizable atoms in the group at
-temperature <I>Tcom</I>, as if they had a massless Drude partner.  The
+begin{equation} F = frac M {M&#8217;}, F&#8217; - f&#8217; end{equation}
+begin{equation} f = frac m {M&#8217;}, F&#8217; + f&#8217; end{equation}</p>
+<p>This fix also thermostates non-polarizable atoms in the group at
+temperature <em>Tcom</em>, as if they had a massless Drude partner.  The
 Drude particles themselves need not be in the group. The center of
 mass and the dipole are thermostated iff the core atom is in the
-group.
-</P>
-<P>Note that the thermostat effect of this fix is applied to only the
+group.</p>
+<p>Note that the thermostat effect of this fix is applied to only the
 translational degrees of freedom of the particles, which is an
 important consideration if finite-size particles, which have
 rotational degrees of freedom, are being thermostated. The
 translational degrees of freedom can also have a bias velocity removed
-from them before thermostating takes place; see the description below.
-</P>
-<P>IMPORTANT NOTE: Like the <A HREF = "fix_langevin.html">fix langevin</A> command,
+from them before thermostating takes place; see the description below.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Like the <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> command,
 this fix does NOT perform time integration. It only modifies forces to
 effect thermostating. Thus you must use a separate time integration
-fix, like <A HREF = "fix_nve.html">fix nve</A> or <A HREF = "fix_nh.html">fix nph</A> to actually
+fix, like <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> or <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> to actually
 update the velocities and positions of atoms using the modified
 forces.  Likewise, this fix should not normally be used on atoms that
-also have their temperature controlled by another fix - e.g. by <A HREF = "fix_nh.html">fix
-nvt</A> or <A HREF = "fix_temp_rescale.html">fix temp/rescale</A> commands.
-</P>
-<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
+also have their temperature controlled by another fix - e.g. by <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> or <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a> commands.</p>
+</div>
+<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostating.
-</P>
-<HR>
-
-<P>This fix requires each atom know whether it is a Drude particle or
-not.  You must therefore use the <A HREF = "fix_drude.html">fix drude</A> command to
-specify the Drude status of each atom type.
-</P>
-<P>IMPORTANT NOTE: only the Drude core atoms need to be in the group
+thermostating.</p>
+<hr class="docutils" />
+<p>This fix requires each atom know whether it is a Drude particle or
+not.  You must therefore use the <a class="reference internal" href="fix_drude.html"><em>fix drude</em></a> command to
+specify the Drude status of each atom type.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">only the Drude core atoms need to be in the group
 specified for this fix. A Drude electron will be transformed together
 with its cores even if it is not itself in the group.  It is safe to
 include Drude electrons or non-polarizable atoms in the group. The
 non-polarizable atoms will simply not be thermostatted as if they had
-a massless Drude partner (electron).
-</P>
-<P>IMPORTANT NOTE: Ghost atoms need to know their velocity for this fix
-to act correctly.  You must use the <A HREF = "comm_modify.html">comm_modify</A>
-command to enable this, e.g.
-</P>
-<PRE>comm_modify vel yes 
-</PRE>
-<HR>
-
-<P><I>Tcom</I> is the target temperature of the centers of mass, which would
-be used to thermostate the non-polarizable atoms.  <I>Tdrude</I> is the
+a massless Drude partner (electron).</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Ghost atoms need to know their velocity for this fix
+to act correctly.  You must use the <a class="reference internal" href="comm_modify.html"><em>comm_modify</em></a>
+command to enable this, e.g.</p>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>comm_modify vel yes
+</pre></div>
+</div>
+<hr class="docutils" />
+<p><em>Tcom</em> is the target temperature of the centers of mass, which would
+be used to thermostate the non-polarizable atoms.  <em>Tdrude</em> is the
 (normally low) target temperature of the core-Drude particle pairs
-(dipoles).  <I>Tcom</I> and <I>Tdrude</I> can be specified as an equal-style
-<A HREF = "variable.html">variable</A>.  If the value is a variable, it should be
+(dipoles).  <em>Tcom</em> and <em>Tdrude</em> can be specified as an equal-style
+<a class="reference internal" href="variable.html"><em>variable</em></a>.  If the value is a variable, it should be
 specified as v_name, where name is the variable name. In this case,
 the variable will be evaluated each timestep, and its value used to
-determine the target temperature.
-</P>
-<P>Equal-style variables can specify formulas with various mathematical
-functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
+determine the target temperature.</p>
+<p>Equal-style variables can specify formulas with various mathematical
+functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
 keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent temperature.
-</P>
-<P>Like other fixes that perform thermostating, this fix can be used with
-<A HREF = "compute.html">compute commands</A> that remove a "bias" from the atom
+time.  Thus it is easy to specify a time-dependent temperature.</p>
+<p>Like other fixes that perform thermostating, this fix can be used with
+<a class="reference internal" href="compute.html"><em>compute commands</em></a> that remove a &#8220;bias&#8221; from the atom
 velocities.  E.g. removing the center-of-mass velocity from a group of
 atoms.  This is not done by default, but only if the
-<A HREF = "fix_modify.html">fix_modify</A> command is used to assign a temperature
+<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command is used to assign a temperature
 compute to this fix that includes such a bias term.  See the doc pages
-for individual <A HREF = "compute.html">compute commands</A> to determine which ones
+for individual <a class="reference internal" href="compute.html"><em>compute commands</em></a> to determine which ones
 include a bias.  In this case, the thermostat works in the following
 manner: bias is removed from each atom, thermostating is performed on
 the remaining thermal degrees of freedom, and the bias is added back
-in.  NOTE: this feature has not been tested.
-</P>
-<P>Note: The temperature thermostating the core-Drude particle pairs
+in.  NOTE: this feature has not been tested.</p>
+<p>Note: The temperature thermostating the core-Drude particle pairs
 should be chosen low enough, so as to mimic as closely as possible the
 self-consistent minimization. It must however be high enough, so that
 the dipoles can follow the local electric field exerted by the
 neighbouring atoms. The optimal value probably depends on the
 temperature of the centers of mass and on the mass of the Drude
-particles.
-</P>
-<P><I>damp_com</I> is the characteristic time for reaching thermal equilibrium
+particles.</p>
+<p><em>damp_com</em> is the characteristic time for reaching thermal equilibrium
 of the centers of mass.  For example, a value of 100.0 means to relax
 the temperature of the centers of mass in a timespan of (roughly) 100
-time units (tau or fmsec or psec - see the <A HREF = "units.html">units</A>
-command).  <I>damp_drude</I> is the characteristic time for reaching
-thermal equilibrium of the dipoles. It is typically a few timesteps.
-</P>
-<P>The number <I>seed_com</I> and <I>seed_drude</I> are positive integers. They set
+time units (tau or fmsec or psec - see the <a class="reference internal" href="units.html"><em>units</em></a>
+command).  <em>damp_drude</em> is the characteristic time for reaching
+thermal equilibrium of the dipoles. It is typically a few timesteps.</p>
+<p>The number <em>seed_com</em> and <em>seed_drude</em> are positive integers. They set
 the seeds of the Marsaglia random number generators used for
 generating the random forces on centers of mass and on the
 dipoles. Each processor uses the input seed to generate its own unique
 seed and its own stream of random numbers.  Thus the dynamics of the
 system will not be identical on two runs on different numbers of
-processors.
-</P>
-<P>The keyword <I>zero</I> can be used to eliminate drift due to the
+processors.</p>
+<p>The keyword <em>zero</em> can be used to eliminate drift due to the
 thermostat on centers of mass. Because the random forces on different
 centers of mass are independent, they do not sum exactly to zero.  As
 a result, this fix applies a small random force to the entire system,
 and the momentum of the total center of mass of the system undergoes a
-slow random walk.  If the keyword <I>zero</I> is set to <I>yes</I>, the total
+slow random walk.  If the keyword <em>zero</em> is set to <em>yes</em>, the total
 random force on the centers of mass is set exactly to zero by
 subtracting off an equal part of it from each center of mass in the
 group. As a result, the total center of mass of a system with zero
-initial momentum will not drift over time.
-</P>
-<P>The actual temperatures of cores and Drude particles, in
+initial momentum will not drift over time.</p>
+<p>The actual temperatures of cores and Drude particles, in
 center-of-mass and relatice coordinates, respectively, can be
-calculated using the <A HREF = "compute_temp_drude.html">compute temp/drude</A>
-command.
-</P>
-<HR>
-
-<P>Usage example for rigid bodies in the NPT ensemble:
-</P>
-<PRE>comm_modify vel yes
+calculated using the <a class="reference internal" href="compute_temp_drude.html"><em>compute temp/drude</em></a>
+command.</p>
+<hr class="docutils" />
+<p>Usage example for rigid bodies in the NPT ensemble:</p>
+<div class="highlight-python"><div class="highlight"><pre>comm_modify vel yes
 fix TEMP all langevin/drude 300. 100. 1256 1. 20. 13977 zero yes
 fix NPH ATOMS rigid/nph/small molecule iso 1. 1. 500.
 fix NVE DRUDES nve
-thermo_style custom step cpu etotal ke pe ebond ecoul elong press vol temp c_TATOM c_TDRUDE f_TEMP[1] f_TEMP[2] 
-</PRE>
-<P>Comments:
-</P>
-<UL><LI>Drude particles should not be in the rigid group, otherwise the Drude
-<LI>oscillators will be frozen and the system will lose its
-<LI>polarizability.  <I>zero yes</I> avoids a drift of the center of mass of
-<LI>the system, but is a bit slower.  use two different random seeds to
-<LI>avoid unphysical correlations.  temperature is controlled by the fix
-<LI><I>langevin/drude</I>, so the time-integration fixes do not thermostate.
-<LI>don't forget to time-integrate both cores and Drude particles.
-<LI>pressure is time-integrated only once by using <I>nve</I> for Drude
-<LI>particles and <I>nph</I> for atoms/cores (or vice versa). Do not use <I>nph</I>
-<LI>for both.  contrary to the alternative thermostating using Nose-Hoover
-<LI>thermostat fix <I>npt</I> and fix <I>drude/transform</I>, the <I>fix_modify</I>
-<LI>command is not required here, because the fix <I>nph</I> computes the
-<LI>global pressure even if its group is <I>ATOMS</I>. This is what we want. If
-<LI>we thermostated <I>ATOMS</I> using <I>npt</I>, the pressure should be the global
-<LI>one, but the temperature should be only that of the cores. That's why
-<LI>the command <I>fix_modify</I> should be called in that case.  f_TEMP[1]
-<LI>and f_TEMP[2] contain the reduced temperatures of the cores/atoms
-<LI>and of the Drude particles (see below). They should be 300. and 1. on
-<LI>average here. 
-</UL>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  Because the state of the random number generator
-is not saved in restart files, this means you cannot do "exact"
+thermo_style custom step cpu etotal ke pe ebond ecoul elong press vol temp c_TATOM c_TDRUDE f_TEMP[1] f_TEMP[2]
+</pre></div>
+</div>
+<p>Comments:</p>
+<ul class="simple">
+<li>Drude particles should not be in the rigid group, otherwise the Drude</li>
+<li>oscillators will be frozen and the system will lose its</li>
+<li>polarizability.  <em>zero yes</em> avoids a drift of the center of mass of</li>
+<li>the system, but is a bit slower.  use two different random seeds to</li>
+<li>avoid unphysical correlations.  temperature is controlled by the fix</li>
+<li><em>langevin/drude</em>, so the time-integration fixes do not thermostate.</li>
+<li>don&#8217;t forget to time-integrate both cores and Drude particles.</li>
+<li>pressure is time-integrated only once by using <em>nve</em> for Drude</li>
+<li>particles and <em>nph</em> for atoms/cores (or vice versa). Do not use <em>nph</em></li>
+<li>for both.  contrary to the alternative thermostating using Nose-Hoover</li>
+<li>thermostat fix <em>npt</em> and fix <em>drude/transform</em>, the <em>fix_modify</em></li>
+<li>command is not required here, because the fix <em>nph</em> computes the</li>
+<li>global pressure even if its group is <em>ATOMS</em>. This is what we want. If</li>
+<li>we thermostated <em>ATOMS</em> using <em>npt</em>, the pressure should be the global</li>
+<li>one, but the temperature should be only that of the cores. That&#8217;s why</li>
+<li>the command <em>fix_modify</em> should be called in that case.  f_TEMP[1]</li>
+<li>and f_TEMP[2] contain the reduced temperatures of the cores/atoms</li>
+<li>and of the Drude particles (see below). They should be 300. and 1. on</li>
+<li>average here.</li>
+</ul>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Because the state of the random number generator
+is not saved in restart files, this means you cannot do &#8220;exact&#8221;
 restarts with this fix, where the simulation continues on the same as
 if no restart had taken place.  However, in a statistical sense, a
-restarted simulation should produce the same behavior.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
-fix.  You can use it to assign a temperature <A HREF = "compute.html">compute</A>
+restarted simulation should produce the same behavior.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> option is supported by this
+fix.  You can use it to assign a temperature <a class="reference internal" href="compute.html"><em>compute</em></a>
 you have defined to this fix which will be used in its thermostating
 procedure, as described above. For consistency, the group used by the
-compute should include the group of this fix and the Drude particles.
-</P>
-<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_langevin.html">fix langevin</A>,
-<A HREF = "fix_drude.html">fix drude</A>,
-<A HREF = "fix_drude_transform.html">fix drude/transform</A>,
-<A HREF = "compute_temp_drude.html">compute temp/drude</A>,
-<A HREF = "pair_thole.html">pair_style thole</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are zero = no.
-</P>
-<HR>
+compute should include the group of this fix and the Drude particles.</p>
+<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>,
+<a class="reference internal" href="fix_drude.html"><em>fix drude</em></a>,
+<a class="reference internal" href="fix_drude_transform.html"><em>fix drude/transform</em></a>,
+<a class="reference internal" href="compute_temp_drude.html"><em>compute temp/drude</em></a>,
+<a class="reference internal" href="pair_thole.html"><em>pair_style thole</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are zero = no.</p>
+<hr class="docutils" />
+<p id="jiang"><strong>(Jiang)</strong> Jiang, Hardy, Phillips, MacKerell, Schulten, and Roux, J
+Phys Chem Lett, 2, 87-92 (2011).</p>
+</div>
+</div>
 
-<A NAME = "Jiang"></A>
 
-<P><B>(Jiang)</B> Jiang, Hardy, Phillips, MacKerell, Schulten, and Roux, J
-Phys Chem Lett, 2, 87-92 (2011).
-</P>
-</HTML>
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diff --git a/doc/fix_langevin_eff.html b/doc/fix_langevin_eff.html
index c2b8617da9..8b06af1be4 100644
--- a/doc/fix_langevin_eff.html
+++ b/doc/fix_langevin_eff.html
@@ -1,128 +1,290 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
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+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix langevin/eff command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID langevin/eff Tstart Tstop damp seed keyword values ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>langevin/eff = style name of this fix command 
-
-<LI>Tstart,Tstop = desired temperature at start/end of run (temperature units) 
-
-<LI>damp = damping parameter (time units) 
-
-<LI>seed = random number seed to use for white noise (positive integer) 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<PRE>keyword = <I>scale</I> or <I>tally</I> or <I>zero</I>
-  <I>scale</I> values = type ratio
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix langevin/eff command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-langevin-eff-command">
+<span id="index-0"></span><h1>fix langevin/eff command<a class="headerlink" href="#fix-langevin-eff-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID langevin/eff Tstart Tstop damp seed keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>langevin/eff = style name of this fix command</li>
+<li>Tstart,Tstop = desired temperature at start/end of run (temperature units)</li>
+<li>damp = damping parameter (time units)</li>
+<li>seed = random number seed to use for white noise (positive integer)</li>
+<li>zero or more keyword/value pairs may be appended</li>
+</ul>
+<pre class="literal-block">
+keyword = <em>scale</em> or <em>tally</em> or <em>zero</em>
+  <em>scale</em> values = type ratio
     type = atom type (1-N)
     ratio = factor by which to scale the damping coefficient
-  <I>tally</I> values = <I>no</I> or <I>yes</I>
-    <I>no</I> = do not tally the energy added/subtracted to atoms
-    <I>yes</I> = do tally the energy added/subtracted to atoms 
-</PRE>
-<PRE>  <I>zero</I> value = <I>no</I> or <I>yes</I>
-    <I>no</I> = do not set total random force to zero
-    <I>yes</I> = set total random force to zero 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 3 boundary langevin/eff 1.0 1.0 10.0 699483
-fix 1 all langevin/eff 1.0 1.1 10.0 48279 scale 3 1.5 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Apply a Langevin thermostat as described in <A HREF = "#Schneider">(Schneider)</A>
-to a group of nuclei and electrons in the <A HREF = "pair_eff.html">electron force
-field</A> model.  Used with <A HREF = "fix_nve_eff.html">fix nve/eff</A>,
+  <em>tally</em> values = <em>no</em> or <em>yes</em>
+    <em>no</em> = do not tally the energy added/subtracted to atoms
+    <em>yes</em> = do tally the energy added/subtracted to atoms
+</pre>
+<pre class="literal-block">
+<em>zero</em> value = <em>no</em> or <em>yes</em>
+    <em>no</em> = do not set total random force to zero
+    <em>yes</em> = set total random force to zero
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 3 boundary langevin/eff 1.0 1.0 10.0 699483
+fix 1 all langevin/eff 1.0 1.1 10.0 48279 scale 3 1.5
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Apply a Langevin thermostat as described in <a class="reference internal" href="#schneider"><span>(Schneider)</span></a>
+to a group of nuclei and electrons in the <a class="reference internal" href="pair_eff.html"><em>electron force field</em></a> model.  Used with <a class="reference internal" href="fix_nve_eff.html"><em>fix nve/eff</em></a>,
 this command performs Brownian dynamics (BD), since the total force on
-each atom will have the form:
-</P>
-<PRE>F = Fc + Ff + Fr
+each atom will have the form:</p>
+<div class="highlight-python"><div class="highlight"><pre>F = Fc + Ff + Fr
 Ff = - (m / damp) v
-Fr is proportional to sqrt(Kb T m / (dt damp)) 
-</PRE>
-<P>Fc is the conservative force computed via the usual inter-particle
-interactions (<A HREF = "pair_style.html">pair_style</A>).
-</P>
-<P>The Ff and Fr terms are added by this fix on a per-particle basis.
-</P>
-<P>The operation of this fix is exactly like that described by the <A HREF = "fix_langevin.html">fix
-langevin</A> command, except that the thermostatting
+Fr is proportional to sqrt(Kb T m / (dt damp))
+</pre></div>
+</div>
+<p>Fc is the conservative force computed via the usual inter-particle
+interactions (<a class="reference internal" href="pair_style.html"><em>pair_style</em></a>).</p>
+<p>The Ff and Fr terms are added by this fix on a per-particle basis.</p>
+<p>The operation of this fix is exactly like that described by the <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> command, except that the thermostatting
 is also applied to the radial electron velocity for electron
-particles.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  Because the state of the random number generator
-is not saved in restart files, this means you cannot do "exact"
+particles.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Because the state of the random number generator
+is not saved in restart files, this means you cannot do &#8220;exact&#8221;
 restarts with this fix, where the simulation continues on the same as
 if no restart had taken place.  However, in a statistical sense, a
-restarted simulation should produce the same behavior.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
-fix.  You can use it to assign a temperature <A HREF = "compute.html">compute</A>
+restarted simulation should produce the same behavior.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> option is supported by this
+fix.  You can use it to assign a temperature <a class="reference internal" href="compute.html"><em>compute</em></a>
 you have defined to this fix which will be used in its thermostatting
 procedure, as described above.  For consistency, the group used by
-this fix and by the compute should be the same.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+this fix and by the compute should be the same.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
 fix to add the energy change induced by Langevin thermostatting to the
-system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
-output</A>.  Note that use of this option requires
-setting the <I>tally</I> keyword to <I>yes</I>.
-</P>
-<P>This fix computes a global scalar which can be accessed by various
-<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
+system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.  Note that use of this option requires
+setting the <em>tally</em> keyword to <em>yes</em>.</p>
+<p>This fix computes a global scalar which can be accessed by various
+<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
 cummulative energy change due to this fix.  The scalar value
-calculated by this fix is "extensive".  Note that calculation of this
-quantity requires setting the <I>tally</I> keyword to <I>yes</I>.
-</P>
-<P>This fix can ramp its target temperature over multiple runs, using the
-<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
-<A HREF = "run.html">run</A> command for details of how to do this.
-</P>
-<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P>This fix is part of the USER-EFF package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_langevin.html">fix langevin</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are scale = 1.0 for all types and tally = no.
-</P>
-<HR>
+calculated by this fix is &#8220;extensive&#8221;.  Note that calculation of this
+quantity requires setting the <em>tally</em> keyword to <em>yes</em>.</p>
+<p>This fix can ramp its target temperature over multiple runs, using the
+<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
+<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
+<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+<p>This fix is part of the USER-EFF package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are scale = 1.0 for all types and tally = no.</p>
+<hr class="docutils" />
+<p id="dunweg"><strong>(Dunweg)</strong> Dunweg and Paul, Int J of Modern Physics C, 2, 817-27 (1991).</p>
+<p id="schneider"><strong>(Schneider)</strong> Schneider and Stoll, Phys Rev B, 17, 1302 (1978).</p>
+</div>
+</div>
 
-<A NAME = "Dunweg"></A>
 
-<P><B>(Dunweg)</B> Dunweg and Paul, Int J of Modern Physics C, 2, 817-27 (1991).
-</P>
-<A NAME = "Schneider"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Schneider)</B> Schneider and Stoll, Phys Rev B, 17, 1302 (1978). 
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
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+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
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+</html>
\ No newline at end of file
diff --git a/doc/fix_lb_fluid.html b/doc/fix_lb_fluid.html
index 090c688753..563c6d687f 100644
--- a/doc/fix_lb_fluid.html
+++ b/doc/fix_lb_fluid.html
@@ -1,126 +1,222 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+  
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
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+
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix lb/fluid command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID lb/fluid nevery LBtype viscosity density keyword values ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>lb/fluid = style name of this fix command 
-
-<LI>nevery = update the lattice-Boltzmann fluid every this many timesteps 
-
-<LI>LBtype = 1 to use the standard finite difference LB integrator, 
-2 to use the LB integrator of <A HREF = "#Ollila">Ollila et al.</A> 
-
-<LI>viscosity = the fluid viscosity (units of mass/(time*length)). 
-
-<LI>density = the fluid density. 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>setArea</I> or <I>setGamma</I> or <I>scaleGamma</I> or <I>dx</I> or <I>dm</I> or <I>a0</I> or <I>noise</I> or <I>calcforce</I> or <I>trilinear</I> or <I>D3Q19</I> or <I>read_restart</I> or <I>write_restart</I> or <I>zwall_velocity</I> or <I>bodyforce</I> or <I>printfluid</I> 
-
-<PRE>  <I>setArea</I> values = type node_area
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix lb/fluid command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-lb-fluid-command">
+<span id="index-0"></span><h1>fix lb/fluid command<a class="headerlink" href="#fix-lb-fluid-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID lb/fluid nevery LBtype viscosity density keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>lb/fluid = style name of this fix command</li>
+<li>nevery = update the lattice-Boltzmann fluid every this many timesteps</li>
+<li>LBtype = 1 to use the standard finite difference LB integrator,
+2 to use the LB integrator of <a class="reference internal" href="#ollila"><span>Ollila et al.</span></a></li>
+<li>viscosity = the fluid viscosity (units of mass/(time*length)).</li>
+<li>density = the fluid density.</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>setArea</em> or <em>setGamma</em> or <em>scaleGamma</em> or <em>dx</em> or <em>dm</em> or <em>a0</em> or <em>noise</em> or <em>calcforce</em> or <em>trilinear</em> or <em>D3Q19</em> or <em>read_restart</em> or <em>write_restart</em> or <em>zwall_velocity</em> or <em>bodyforce</em> or <em>printfluid</em></li>
+</ul>
+<pre class="literal-block">
+<em>setArea</em> values = type node_area
       type = atom type (1-N)
       node_area = portion of the surface area of the composite object associated with the particular atom type (used when the force coupling constant is set by default).
-  <I>setGamma</I> values = gamma
+  <em>setGamma</em> values = gamma
       gamma = user set value for the force coupling constant.
-  <I>scaleGamma</I> values = type gammaFactor
+  <em>scaleGamma</em> values = type gammaFactor
       type = atom type (1-N)
-      gammaFactor = factor to scale the <I>setGamma</I> gamma value by, for the specified atom type.    
-  <I>dx</I> values = dx_LB = the lattice spacing.
-  <I>dm</I> values = dm_LB = the lattice-Boltzmann mass unit.
-  <I>a0</I> values = a_0_real = the square of the speed of sound in the fluid.
-  <I>noise</I> values = Temperature seed 
-      Temperature = fluid temperature. 
-      seed = random number generator seed (positive integer) 
-  <I>calcforce</I> values = N forcegroup-ID 
+      gammaFactor = factor to scale the <em>setGamma</em> gamma value by, for the specified atom type.
+  <em>dx</em> values = dx_LB = the lattice spacing.
+  <em>dm</em> values = dm_LB = the lattice-Boltzmann mass unit.
+  <em>a0</em> values = a_0_real = the square of the speed of sound in the fluid.
+  <em>noise</em> values = Temperature seed
+      Temperature = fluid temperature.
+      seed = random number generator seed (positive integer)
+  <em>calcforce</em> values = N forcegroup-ID
       N = output the force and torque every N timesteps
       forcegroup-ID = ID of the particle group to calculate the force and torque of
-  <I>trilinear</I> values = none (used to switch from the default Peskin interpolation stencil to the trilinear stencil).
-  <I>D3Q19</I> values = none (used to switch from the default D3Q15, 15 velocity lattice, to the D3Q19, 19 velocity lattice).
-  <I>read_restart</I> values = restart file = name of the restart file to use to restart a fluid run.
-  <I>write_restart</I> values = N = write a restart file every N MD timesteps.
-  <I>zwall_velocity</I> values = velocity_bottom velocity_top = velocities along the y-direction of the bottom and top walls (located at z=zmin and z=zmax).
-  <I>bodyforce</I> values = bodyforcex bodyforcey bodyforcez = the x,y and z components of a constant body force added to the fluid.
-  <I>printfluid</I> values = N = print the fluid density and velocity at each grid point every N timesteps. 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all lb/fluid 1 2 1.0 1.0 setGamma 13.0 dx 4.0 dm 10.0 calcforce sphere1
-fix 1 all lb/fluid 1 1 1.0 0.0009982071 setArea 1 1.144592082 dx 2.0 dm 0.3 trilinear noise 300.0 8979873 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Implement a lattice-Boltzmann fluid on a uniform mesh covering the LAMMPS 
-simulation domain.  The MD particles described by <I>group-ID</I> apply a velocity
-dependent force to the fluid.
-</P>
-<P>The lattice-Boltzmann algorithm solves for the fluid motion governed by 
-the Navier Stokes equations,
-</P>
-<CENTER><IMG SRC = "Eqs/fix_lb_fluid_navierstokes.jpg">
-</CENTER>
-<P>with,
-</P>
-<CENTER><IMG SRC = "Eqs/fix_lb_fluid_viscosity.jpg">
-</CENTER>
-<P>where rho is the fluid density, u is the local fluid velocity, sigma
+  <em>trilinear</em> values = none (used to switch from the default Peskin interpolation stencil to the trilinear stencil).
+  <em>D3Q19</em> values = none (used to switch from the default D3Q15, 15 velocity lattice, to the D3Q19, 19 velocity lattice).
+  <em>read_restart</em> values = restart file = name of the restart file to use to restart a fluid run.
+  <em>write_restart</em> values = N = write a restart file every N MD timesteps.
+  <em>zwall_velocity</em> values = velocity_bottom velocity_top = velocities along the y-direction of the bottom and top walls (located at z=zmin and z=zmax).
+  <em>bodyforce</em> values = bodyforcex bodyforcey bodyforcez = the x,y and z components of a constant body force added to the fluid.
+  <em>printfluid</em> values = N = print the fluid density and velocity at each grid point every N timesteps.
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all lb/fluid 1 2 1.0 1.0 setGamma 13.0 dx 4.0 dm 10.0 calcforce sphere1
+fix 1 all lb/fluid 1 1 1.0 0.0009982071 setArea 1 1.144592082 dx 2.0 dm 0.3 trilinear noise 300.0 8979873
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Implement a lattice-Boltzmann fluid on a uniform mesh covering the LAMMPS
+simulation domain.  The MD particles described by <em>group-ID</em> apply a velocity
+dependent force to the fluid.</p>
+<p>The lattice-Boltzmann algorithm solves for the fluid motion governed by
+the Navier Stokes equations,</p>
+<img alt="_images/fix_lb_fluid_navierstokes.jpg" class="align-center" src="_images/fix_lb_fluid_navierstokes.jpg" />
+<p>with,</p>
+<img alt="_images/fix_lb_fluid_viscosity.jpg" class="align-center" src="_images/fix_lb_fluid_viscosity.jpg" />
+<p>where rho is the fluid density, u is the local fluid velocity, sigma
 is the stress tensor, F is a local external force, and eta and Lambda
 are the shear and bulk viscosities respectively.  Here, we have
-implemented
-</P>
-<CENTER><IMG SRC = "Eqs/fix_lb_fluid_stress.jpg">
-</CENTER>
-<P>with a_0 set to 1/3 (dx/dt)^2 by default.
-</P>
-<P>The algorithm involves tracking the time evolution of a set of partial
+implemented</p>
+<img alt="_images/fix_lb_fluid_stress.jpg" class="align-center" src="_images/fix_lb_fluid_stress.jpg" />
+<p>with a_0 set to 1/3 (dx/dt)^2 by default.</p>
+<p>The algorithm involves tracking the time evolution of a set of partial
 distribution functions which evolve according to a velocity
-discretized version of the Boltzmann equation,
-</P>
-<CENTER><IMG SRC = "Eqs/fix_lb_fluid_boltzmann.jpg">
-</CENTER>
-<P>where the first term on the right hand side represents a single time
+discretized version of the Boltzmann equation,</p>
+<img alt="_images/fix_lb_fluid_boltzmann.jpg" class="align-center" src="_images/fix_lb_fluid_boltzmann.jpg" />
+<p>where the first term on the right hand side represents a single time
 relaxation towards the equilibrium distribution function, and tau is a
 parameter physically related to the viscosity.  On a technical note,
 we have implemented a 15 velocity model (D3Q15) as default; however,
 the user can switch to a 19 velocity model (D3Q19) through the use of
-the <I>D3Q19</I> keyword.  This fix provides the user with the choice of
+the <em>D3Q19</em> keyword.  This fix provides the user with the choice of
 two algorithms to solve this equation, through the specification of
-the keyword <I>LBtype</I>.  If <I>LBtype</I> is set equal to 1, the standard
-finite difference LB integrator is used.  If <I>LBtype</I> is set equal to
-2, the algorithm of <A HREF = "#Ollila">Ollila et al.</A> is used.
-</P>
-<P>Physical variables are then defined in terms of moments of the distribution
-functions,
-</P>
-<CENTER><IMG SRC = "Eqs/fix_lb_fluid_properties.jpg">
-</CENTER>
-<P>Full details of the lattice-Boltzmann algorithm used can be found in
-<A HREF = "#Mackay">Mackay et al.</A>.
-</P>
-<P>The fluid is coupled to the MD particles described by <I>group-ID</I>
+the keyword <em>LBtype</em>.  If <em>LBtype</em> is set equal to 1, the standard
+finite difference LB integrator is used.  If <em>LBtype</em> is set equal to
+2, the algorithm of <a class="reference internal" href="#ollila"><span>Ollila et al.</span></a> is used.</p>
+<p>Physical variables are then defined in terms of moments of the distribution
+functions,</p>
+<img alt="_images/fix_lb_fluid_properties.jpg" class="align-center" src="_images/fix_lb_fluid_properties.jpg" />
+<p>Full details of the lattice-Boltzmann algorithm used can be found in
+<a class="reference internal" href="fix_lb_viscous.html#mackay"><span>Mackay et al.</span></a>.</p>
+<p>The fluid is coupled to the MD particles described by <em>group-ID</em>
 through a velocity dependent force.  The contribution to the fluid
 force on a given lattice mesh site j due to MD particle alpha is
-calculated as:
-</P>
-<CENTER><IMG SRC = "Eqs/fix_lb_fluid_fluidforce.jpg">
-</CENTER>
-<P>where v_n is the velocity of the MD particle, u_f is the fluid
+calculated as:</p>
+<img alt="_images/fix_lb_fluid_fluidforce.jpg" class="align-center" src="_images/fix_lb_fluid_fluidforce.jpg" />
+<p>where v_n is the velocity of the MD particle, u_f is the fluid
 velocity interpolated to the particle location, and gamma is the force
 coupling constant.  Zeta is a weight assigned to the grid point,
 obtained by distributing the particle to the nearest lattice sites.
@@ -131,258 +227,272 @@ the Peskin stencil is seen to provide more stable results, the
 trilinear stencil may be better suited for simulation of objects close
 to walls, due to its smaller support.  Therefore, by default, the
 Peskin stencil is used; however the user may switch to the trilinear
-stencil by specifying the keyword, <I>trilinear</I>.
-</P>
-<P>By default, the force coupling constant, gamma, is calculated according to
-</P>
-<CENTER><IMG SRC = "Eqs/fix_lb_fluid_gammadefault.jpg">
-</CENTER>
-<P>Here, m_v is the mass of the MD particle, m_u is a representative
+stencil by specifying the keyword, <em>trilinear</em>.</p>
+<p>By default, the force coupling constant, gamma, is calculated according to</p>
+<img alt="_images/fix_lb_fluid_gammadefault.jpg" class="align-center" src="_images/fix_lb_fluid_gammadefault.jpg" />
+<p>Here, m_v is the mass of the MD particle, m_u is a representative
 fluid mass at the particle location, and dt_collision is a collision
-time, chosen such that tau/dt_collision = 1 (see <A HREF = "#Mackay2">Mackay and
-Denniston</A> for full details).  In order to calculate m_u, the
+time, chosen such that tau/dt_collision = 1 (see <a class="reference internal" href="#mackay2"><span>Mackay and Denniston</span></a> for full details).  In order to calculate m_u, the
 fluid density is interpolated to the MD particle location, and
 multiplied by a volume, node_area*dx_lb, where node_area represents
 the portion of the surface area of the composite object associated
 with a given MD particle.  By default, node_area is set equal to
 dx_lb*dx_lb; however specific values for given atom types can be set
-using the <I>setArea</I> keyword.
-</P>
-<P>The user also has the option of specifying their own value for the
+using the <em>setArea</em> keyword.</p>
+<p>The user also has the option of specifying their own value for the
 force coupling constant, for all the MD particles associated with the
-fix, through the use of the <I>setGamma</I> keyword.  This may be useful
-when modelling porous particles.  See <A HREF = "#Mackay">Mackay et al.</A> for a
+fix, through the use of the <em>setGamma</em> keyword.  This may be useful
+when modelling porous particles.  See <a class="reference internal" href="fix_lb_viscous.html#mackay"><span>Mackay et al.</span></a> for a
 detailed description of the method by which the user can choose an
-appropriate gamma value.
-</P>
-<P>IMPORTANT NOTE: while this fix applies the force of the particles on
+appropriate gamma value.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">while this fix applies the force of the particles on
 the fluid, it does not apply the force of the fluid to the particles.
 When the force coupling constant is set using the default method,
 there is only one option to include this hydrodynamic force on the
 particles, and that is through the use of the
-<A HREF = "fix_lb_viscous.html">lb/viscous</A> fix.  This fix adds the hydrodynamic
+<a class="reference internal" href="fix_lb_viscous.html"><em>lb/viscous</em></a> fix.  This fix adds the hydrodynamic
 force to the total force acting on the particles, after which any of
 the built-in LAMMPS integrators can be used to integrate the particle
 motion.  However, if the user specifies their own value for the force
-coupling constant, as mentioned in <A HREF = "#Mackay">Mackay et al.</A>, the
+coupling constant, as mentioned in <a class="reference internal" href="fix_lb_viscous.html#mackay"><span>Mackay et al.</span></a>, the
 built-in LAMMPS integrators may prove to be unstable.  Therefore, we
-have included our own integrators <A HREF = "fix_lb_rigid_pc_sphere.html">fix
-lb/rigid/pc/sphere</A>, and <A HREF = "fix_lb_pc.html">fix
-lb/pc</A>, to solve for the particle motion in these
+have included our own integrators <a class="reference internal" href="fix_lb_rigid_pc_sphere.html"><em>fix lb/rigid/pc/sphere</em></a>, and <a class="reference internal" href="fix_lb_pc.html"><em>fix lb/pc</em></a>, to solve for the particle motion in these
 cases.  These integrators should not be used with the
-<A HREF = "fix_lb_viscous.html">lb/viscous</A> fix, as they add hydrodynamic forces
+<a class="reference internal" href="fix_lb_viscous.html"><em>lb/viscous</em></a> fix, as they add hydrodynamic forces
 to the particles directly.  In addition, they can not be used if the
-force coupling constant has been set the default way.
-</P>
-<P>IMPORTANT NOTE: if the force coupling constant is set using the
-default method, and the <A HREF = "fix_lb_viscous.html">lb/viscous</A> fix is NOT
+force coupling constant has been set the default way.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">if the force coupling constant is set using the
+default method, and the <a class="reference internal" href="fix_lb_viscous.html"><em>lb/viscous</em></a> fix is NOT
 used to add the hydrodynamic force to the total force acting on the
 particles, this physically corresponds to a situation in which an
 infinitely massive particle is moving through the fluid (since
 collisions between the particle and the fluid do not act to change the
-particle's velocity).  Therefore, the user should set the mass of the
+particle&#8217;s velocity).  Therefore, the user should set the mass of the
 particle to be significantly larger than the mass of the fluid at the
 particle location, in order to approximate an infinitely massive
-particle (see the dragforce test run for an example).
-</P>
-<HR>
-
-<P>Inside the fix, parameters are scaled by the lattice-Boltzmann
+particle (see the dragforce test run for an example).</p>
+</div>
+<hr class="docutils" />
+<p>Inside the fix, parameters are scaled by the lattice-Boltzmann
 timestep, dt, grid spacing, dx, and mass unit, dm.  dt is set equal to
 (nevery*dt_MD), where dt_MD is the MD timestep.  By default, dm is set
 equal to 1.0, and dx is chosen so that tau/(dt) =
 (3*eta*dt)/(rho*dx^2) is approximately equal to 1.  However, the user
 has the option of specifying their own values for dm, and dx, by using
-the optional keywords <I>dm</I>, and <I>dx</I> respectively.
-</P>
-<P>IMPORTANT NOTE: Care must be taken when choosing both a value for dx,
+the optional keywords <em>dm</em>, and <em>dx</em> respectively.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Care must be taken when choosing both a value for dx,
 and a simulation domain size.  This fix uses the same subdivision of
 the simulation domain among processors as the main LAMMPS program.  In
 order to uniformly cover the simulation domain with lattice sites, the
 lengths of the individual LAMMPS subdomains must all be evenly
 divisible by dx.  If the simulation domain size is cubic, with equal
 lengths in all dimensions, and the default value for dx is used, this
-will automatically be satisfied.
-</P>
-<P>Physical parameters describing the fluid are specified through
-<I>viscosity</I>, <I>density</I>, and <I>a0</I>. If the force coupling constant is
+will automatically be satisfied.</p>
+</div>
+<p>Physical parameters describing the fluid are specified through
+<em>viscosity</em>, <em>density</em>, and <em>a0</em>. If the force coupling constant is
 set the default way, the surface area associated with the MD particles
-is specified using the <I>setArea</I> keyword.  If the user chooses to
+is specified using the <em>setArea</em> keyword.  If the user chooses to
 specify a value for the force coupling constant, this is set using the
-<I>setGamma</I> keyword.  These parameters should all be given in terms of
+<em>setGamma</em> keyword.  These parameters should all be given in terms of
 the mass, distance, and time units chosen for the main LAMMPS run, as
 they are scaled by the LB timestep, lattice spacing, and mass unit,
-inside the fix.
-</P>
-<HR>
-
-<P>The <I>setArea</I> keyword allows the user to associate a surface area with
+inside the fix.</p>
+<hr class="docutils" />
+<p>The <em>setArea</em> keyword allows the user to associate a surface area with
 a given atom type.  For example if a spherical composite object of
 radius R is represented as a spherical shell of N evenly distributed
 MD particles, all of the same type, the surface area per particle
 associated with that atom type should be set equal to 4*pi*R^2/N.
 This keyword should only be used if the force coupling constant,
-gamma, is set the default way.
-</P>
-<P>The <I>setGamma</I> keyword allows the user to specify their own value for
+gamma, is set the default way.</p>
+<p>The <em>setGamma</em> keyword allows the user to specify their own value for
 the force coupling constant, gamma, instead of using the default
-value.
-</P>
-<P>The <I>scaleGamma</I> keyword should be used in conjunction with the
-<I>setGamma</I> keyword, when the user wishes to specify different gamma
+value.</p>
+<p>The <em>scaleGamma</em> keyword should be used in conjunction with the
+<em>setGamma</em> keyword, when the user wishes to specify different gamma
 values for different atom types.  This keyword allows the user to
-scale the <I>setGamma</I> gamma value by a factor, gammaFactor, for a given
-atom type.
-</P>
-<P>The <I>dx</I> keyword allows the user to specify a value for the LB grid
-spacing.
-</P>
-<P>The <I>dm</I> keyword allows the user to specify the LB mass unit.
-</P>
-<P>If the <I>a0</I> keyword is used, the value specified is used for the
+scale the <em>setGamma</em> gamma value by a factor, gammaFactor, for a given
+atom type.</p>
+<p>The <em>dx</em> keyword allows the user to specify a value for the LB grid
+spacing.</p>
+<p>The <em>dm</em> keyword allows the user to specify the LB mass unit.</p>
+<p>If the <em>a0</em> keyword is used, the value specified is used for the
 square of the speed of sound in the fluid.  If this keyword is not
 present, the speed of sound squared is set equal to (1/3)*(dx/dt)^2.
-Setting a0 > (dx/dt)^2 is not allowed, as this may lead to
-instabilities.
-</P>
-<P>If the <I>noise</I> keyword is used, followed by a a positive temperature
+Setting a0 &gt; (dx/dt)^2 is not allowed, as this may lead to
+instabilities.</p>
+<p>If the <em>noise</em> keyword is used, followed by a a positive temperature
 value, and a positive integer random number seed, a thermal
-lattice-Boltzmann algorithm is used.  If <I>LBtype</I> is set equal to 1
+lattice-Boltzmann algorithm is used.  If <em>LBtype</em> is set equal to 1
 (i.e. the standard LB integrator is chosen), the thermal LB algorithm
-of <A HREF = "#Adhikari">Adhikari et al.</A> is used; however if <I>LBtype</I> is set
+of <a class="reference internal" href="#adhikari"><span>Adhikari et al.</span></a> is used; however if <em>LBtype</em> is set
 equal to 2 both the LB integrator, and thermal LB algorithm described
-in <A HREF = "#Ollila">Ollila et al.</A> are used.
-</P>
-<P>If the <I>calcforce</I> keyword is used, both the fluid force and torque
+in <a class="reference internal" href="#ollila"><span>Ollila et al.</span></a> are used.</p>
+<p>If the <em>calcforce</em> keyword is used, both the fluid force and torque
 acting on the specified particle group are printed to the screen every
-N timesteps.
-</P>
-<P>If the keyword <I>trilinear</I> is used, the trilinear stencil is used to
+N timesteps.</p>
+<p>If the keyword <em>trilinear</em> is used, the trilinear stencil is used to
 interpolate the particle nodes onto the fluid mesh.  By default, the
 immersed boundary method, Peskin stencil is used.  Both of these
-interpolation methods are described in <A HREF = "#Mackay">Mackay et al.</A>.
-</P>
-<P>If the keyword <I>D3Q19</I> is used, the 19 velocity (D3Q19) lattice is
+interpolation methods are described in <a class="reference internal" href="fix_lb_viscous.html#mackay"><span>Mackay et al.</span></a>.</p>
+<p>If the keyword <em>D3Q19</em> is used, the 19 velocity (D3Q19) lattice is
 used by the lattice-Boltzmann algorithm.  By default, the 15 velocity
-(D3Q15) lattice is used.
-</P>
-<P>If the keyword <I>write_restart</I> is used, followed by a positive
+(D3Q15) lattice is used.</p>
+<p>If the keyword <em>write_restart</em> is used, followed by a positive
 integer, N, a binary restart file is printed every N LB timesteps.
 This restart file only contains information about the fluid.
 Therefore, a LAMMPS restart file should also be written in order to
-print out full details of the simulation.
-</P>
-<P>IMPORTANT NOTE: When a large number of lattice grid points are used,
-the restart files may become quite large.
-</P>
-<P>In order to restart the fluid portion of the simulation, the keyword
-<I>read_restart</I> is specified, followed by the name of the binary
-lb_fluid restart file to be used.
-</P>
-<P>If the <I>zwall_velocity</I> keyword is used y-velocities are assigned to
+print out full details of the simulation.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">When a large number of lattice grid points are used,
+the restart files may become quite large.</p>
+</div>
+<p>In order to restart the fluid portion of the simulation, the keyword
+<em>read_restart</em> is specified, followed by the name of the binary
+lb_fluid restart file to be used.</p>
+<p>If the <em>zwall_velocity</em> keyword is used y-velocities are assigned to
 the lower and upper walls.  This keyword requires the presence of
 walls in the z-direction.  This is set by assigning fixed boundary
 conditions in the z-direction.  If fixed boundary conditions are
 present in the z-direction, and this keyword is not used, the walls
-are assumed to be stationary.
-</P>
-<P>If the <I>bodyforce</I> keyword is used, a constant body force is added to
-the fluid, defined by it's x, y and z components.
-</P>
-<P>If the <I>printfluid</I> keyword is used, followed by a positive integer, N, 
+are assumed to be stationary.</p>
+<p>If the <em>bodyforce</em> keyword is used, a constant body force is added to
+the fluid, defined by it&#8217;s x, y and z components.</p>
+<p>If the <em>printfluid</em> keyword is used, followed by a positive integer, N,
 the fluid densities and velocities at each lattice site are printed to the
-screen every N timesteps.
-</P>
-<HR>
-
-<P>For further details, as well as descriptions and results of several
-test runs, see <A HREF = "#Mackay">Mackay et al.</A>.  Please include a citation to
+screen every N timesteps.</p>
+<hr class="docutils" />
+<p>For further details, as well as descriptions and results of several
+test runs, see <a class="reference internal" href="fix_lb_viscous.html#mackay"><span>Mackay et al.</span></a>.  Please include a citation to
 this paper if the lb_fluid fix is used in work contributing to
-published research.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>Due to the large size of the fluid data, this fix writes it's own
+published research.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>Due to the large size of the fluid data, this fix writes it&#8217;s own
 binary restart files, if requested, independent of the main LAMMPS
-<A HREF = "restart.html">binary restart files</A>; no information about <I>lb_fluid</I>
-is written to the main LAMMPS <A HREF = "restart.html">binary restart files</A>.
-</P>
-<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
+<a class="reference internal" href="restart.html"><em>binary restart files</em></a>; no information about <em>lb_fluid</em>
+is written to the main LAMMPS <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
+<p>None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options are relevant to this
 fix.  No global or per-atom quantities are stored by this fix for
-access by various <A HREF = "Section_howto.html#4_15">output commands</A>.  No
-parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the USER-LB package.  It is only enabled if LAMMPS
-was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>This fix can only be used with an orthogonal simulation domain.
-</P>
-<P>Walls have only been implemented in the z-direction.  Therefore, the
+access by various <span class="xref std std-ref">output commands</span>.  No
+parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the USER-LB package.  It is only enabled if LAMMPS
+was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>This fix can only be used with an orthogonal simulation domain.</p>
+<p>Walls have only been implemented in the z-direction.  Therefore, the
 boundary conditions, as specified via the main LAMMPS boundary command
 must be periodic for x and y, and either fixed or periodic for z.
-Shrink-wrapped boundary conditions are not permitted with this fix.
-</P>
-<P>This fix must be used before any of <A HREF = "fix_lb_viscous.html">fix
-lb/viscous</A>, <A HREF = "fix_lb_momentum.html">fix
-lb/momentum</A>, <A HREF = "fix_lb_rigid_pc_sphere.html">fix
-lb/rigid/pc/sphere</A>, and/ or <A HREF = "fix_lb_pc.html">fix
-lb/pc</A> , as the fluid needs to be initialized before
+Shrink-wrapped boundary conditions are not permitted with this fix.</p>
+<p>This fix must be used before any of <a class="reference internal" href="fix_lb_viscous.html"><em>fix lb/viscous</em></a>, <a class="reference internal" href="fix_lb_momentum.html"><em>fix lb/momentum</em></a>, <a class="reference internal" href="fix_lb_rigid_pc_sphere.html"><em>fix lb/rigid/pc/sphere</em></a>, and/ or <a class="reference internal" href="fix_lb_pc.html"><em>fix lb/pc</em></a> , as the fluid needs to be initialized before
 any of these routines try to access its properties.  In addition, in
 order for the hydrodynamic forces to be added to the particles, this
 fix must be used in conjunction with the
-<A HREF = "fix_lb_viscous.html">lb/viscous</A> fix if the force coupling constant is
-set by default, or either the <A HREF = "fix_lb_viscous.html">lb/viscous</A> fix or
-one of the <A HREF = "fix_lb_rigid_pc_sphere.html">lb/rigid/pc/sphere</A> or
-<A HREF = "fix_lb_pc.html">lb/pc</A> integrators, if the user chooses to specifiy
-their own value for the force coupling constant.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_lb_viscous.html">fix lb/viscous</A>, <A HREF = "fix_lb_momentum.html">fix
-lb/momentum</A>, <A HREF = "fix_lb_rigid_pc_sphere.html">fix
-lb/rigid/pc/sphere</A>, <A HREF = "fix_lb_pc.html">fix
-lb/pc</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>By default, the force coupling constant is set according to 
-</P>
-<CENTER><IMG SRC = "Eqs/fix_lb_fluid_gammadefault.jpg">
-</CENTER>
-<P>and an area of dx_lb^2 per node, used to calculate the fluid mass at
-the particle node location, is assumed.
-</P>
-<P>dx is chosen such that tau/(delta t_LB) = 
-(3 eta dt_LB)/(rho dx_lb^2) is approximately equal to 1.  
-dm is set equal to 1.0. 
-a0 is set equal to (1/3)*(dx_lb/dt_lb)^2.  
+<a class="reference internal" href="fix_lb_viscous.html"><em>lb/viscous</em></a> fix if the force coupling constant is
+set by default, or either the <a class="reference internal" href="fix_lb_viscous.html"><em>lb/viscous</em></a> fix or
+one of the <a class="reference internal" href="fix_lb_rigid_pc_sphere.html"><em>lb/rigid/pc/sphere</em></a> or
+<a class="reference internal" href="fix_lb_pc.html"><em>lb/pc</em></a> integrators, if the user chooses to specifiy
+their own value for the force coupling constant.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_lb_viscous.html"><em>fix lb/viscous</em></a>, <a class="reference internal" href="fix_lb_momentum.html"><em>fix lb/momentum</em></a>, <a class="reference internal" href="fix_lb_rigid_pc_sphere.html"><em>fix lb/rigid/pc/sphere</em></a>, <a class="reference internal" href="fix_lb_pc.html"><em>fix lb/pc</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>By default, the force coupling constant is set according to</p>
+<img alt="_images/fix_lb_fluid_gammadefault.jpg" class="align-center" src="_images/fix_lb_fluid_gammadefault.jpg" />
+<p>and an area of dx_lb^2 per node, used to calculate the fluid mass at
+the particle node location, is assumed.</p>
+<p>dx is chosen such that tau/(delta t_LB) =
+(3 eta dt_LB)/(rho dx_lb^2) is approximately equal to 1.
+dm is set equal to 1.0.
+a0 is set equal to (1/3)*(dx_lb/dt_lb)^2.
 The Peskin stencil is used as the default interpolation method.
 The D3Q15 lattice is used for the lattice-Boltzmann algorithm.
-If walls are present, they are assumed to be stationary.
-</P>
-<HR>
+If walls are present, they are assumed to be stationary.</p>
+<hr class="docutils" />
+<p id="ollila"><strong>(Ollila et al.)</strong> Ollila, S.T.T., Denniston, C., Karttunen, M., and Ala-Nissila, T., Fluctuating lattice-Boltzmann model for complex fluids, J. Chem. Phys. 134 (2011) 064902.</p>
+<p id="mackay"><strong>(Mackay et al.)</strong> Mackay, F. E., Ollila, S.T.T., and Denniston, C., Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid, Computer Physics Communications 184 (2013) 2021-2031.</p>
+<p id="mackay2"><strong>(Mackay and Denniston)</strong> Mackay, F. E., and Denniston, C., Coupling MD particles to a lattice-Boltzmann fluid through the use of conservative forces, J. Comput. Phys. 237 (2013) 289-298.</p>
+<p id="adhikari"><strong>(Adhikari et al.)</strong> Adhikari, R., Stratford, K.,  Cates, M. E., and Wagner, A. J., Fluctuating lattice Boltzmann, Europhys. Lett. 71 (2005) 473-479.</p>
+</div>
+</div>
 
-<A NAME = "Ollila"></A>
 
-<P><B>(Ollila et al.)</B> Ollila, S.T.T., Denniston, C., Karttunen, M., and Ala-Nissila, T., Fluctuating lattice-Boltzmann model for complex fluids, J. Chem. Phys. 134 (2011) 064902.
-</P>
-<A NAME = "Mackay"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Mackay et al.)</B> Mackay, F. E., Ollila, S.T.T., and Denniston, C., Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid, Computer Physics Communications 184 (2013) 2021-2031.
-</P>
-<A NAME = "Mackay2"></A>
+  <hr/>
 
-<P><B>(Mackay and Denniston)</B> Mackay, F. E., and Denniston, C., Coupling MD particles to a lattice-Boltzmann fluid through the use of conservative forces, J. Comput. Phys. 237 (2013) 289-298.
-</P>
-<A NAME = "Adhikari"></A>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
 
-<P><B>(Adhikari et al.)</B> Adhikari, R., Stratford, K.,  Cates, M. E., and Wagner, A. J., Fluctuating lattice Boltzmann, Europhys. Lett. 71 (2005) 473-479.
-</P>
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\ No newline at end of file
diff --git a/doc/fix_lb_momentum.html b/doc/fix_lb_momentum.html
index 7092c4e010..59b26145f9 100644
--- a/doc/fix_lb_momentum.html
+++ b/doc/fix_lb_momentum.html
@@ -1,84 +1,259 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>fix lb/momentum command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID lb/momentum nevery keyword values ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in the <A HREF = "fix.html">fix</A> command 
-
-<LI>lb/momentum = style name of this fix command 
-
-<LI>nevery = adjust the momentum every this many timesteps 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>linear</I> 
-
-<PRE>  <I>linear</I> values = xflag yflag zflag
-    xflag,yflag,zflag = 0/1 to exclude/include each dimension. 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 sphere lb/momentum 
-fix 1 all lb/momentum linear 1 1 0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This fix is based on the <A HREF = "fix_momentum.html">fix momentum</A> command, and
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix lb/momentum command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-lb-momentum-command">
+<span id="index-0"></span><h1>fix lb/momentum command<a class="headerlink" href="#fix-lb-momentum-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID lb/momentum nevery keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in the <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>lb/momentum = style name of this fix command</li>
+<li>nevery = adjust the momentum every this many timesteps</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>linear</em></li>
+</ul>
+<pre class="literal-block">
+<em>linear</em> values = xflag yflag zflag
+    xflag,yflag,zflag = 0/1 to exclude/include each dimension.
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 sphere lb/momentum
+fix 1 all lb/momentum linear 1 1 0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This fix is based on the <a class="reference internal" href="fix_momentum.html"><em>fix momentum</em></a> command, and
 was created to be used in place of that command, when a
-lattice-Boltzmann fluid is present.
-</P>
-<P>Zero the total linear momentum of the system, including both the atoms
+lattice-Boltzmann fluid is present.</p>
+<p>Zero the total linear momentum of the system, including both the atoms
 specified by group-ID and the lattice-Boltzmann fluid every nevery
 timesteps.  This is accomplished by adjusting the particle velocities
-and the fluid velocities at each lattice site.
-</P>
-<P>NOTE:  This fix only considers the linear momentum of the system.
-</P>
-<P>By default, the subtraction is performed for each dimension.  This can
-be changed by specifying the keyword <I>linear</I>, along with a set of
+and the fluid velocities at each lattice site.</p>
+<div class="admonition note">
+<p class="first admonition-title">Note</p>
+<p class="last">This fix only considers the linear momentum of the system.</p>
+</div>
+<p>By default, the subtraction is performed for each dimension.  This can
+be changed by specifying the keyword <em>linear</em>, along with a set of
 three flags set to 0/1 in order to exclude/ include the corresponding
-dimension.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+dimension.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#4_15">output
-commands</A>.  No parameter of this fix can be
-used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B> 
-</P>
-<P>Can only be used if a lattice-Boltzmann fluid has been created via the
-<A HREF = "fix_lb_fluid.html">fix lb/fluid</A> command, and must come after this
-command.
-</P>
-<P>This fix is part of the USER-LB package.  It is only enabled if LAMMPS
-was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_momentum.html">fix momentum</A>, <A HREF = "fix_lb_fluid.html">fix lb/fluid</A>
-</P>
-<P><B>Default:</B> 
-</P>
-<P>Zeros the total system linear momentum in each dimension.
-</P>
-</HTML>
+by this fix for access by various <span class="xref std std-ref">output commands</span>.  No parameter of this fix can be
+used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
+This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>Can only be used if a lattice-Boltzmann fluid has been created via the
+<a class="reference internal" href="fix_lb_fluid.html"><em>fix lb/fluid</em></a> command, and must come after this
+command.</p>
+<p>This fix is part of the USER-LB package.  It is only enabled if LAMMPS
+was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_momentum.html"><em>fix momentum</em></a>, <a class="reference internal" href="fix_lb_fluid.html"><em>fix lb/fluid</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>Zeros the total system linear momentum in each dimension.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
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\ No newline at end of file
diff --git a/doc/fix_lb_pc.html b/doc/fix_lb_pc.html
index 8fc22cf84c..b2e5a6e72b 100644
--- a/doc/fix_lb_pc.html
+++ b/doc/fix_lb_pc.html
@@ -1,68 +1,240 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+        
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix lb/pc command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID lb/pc 
-</PRE>
-<UL><LI>ID, group-ID are documented in the <A HREF = "fix.html">fix</A> command
-<LI>lb/pc = style name of this fix command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all lb/pc 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Update the positions and velocities of the individual particles
-described by <I>group-ID</I>, experiencing velocity-dependent hydrodynamic
-forces, using the integration algorithm described in <A HREF = "#Mackay">Mackay et
-al.</A>.  This integration algorithm should only be used if a
-user-specified value for the force-coupling constant used in <A HREF = "fix_lb_fluid.html">fix
-lb/fluid</A> has been set; do not use this integration
-algorithm if the force coupling constant has been set by default.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix lb/pc command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-lb-pc-command">
+<span id="index-0"></span><h1>fix lb/pc command<a class="headerlink" href="#fix-lb-pc-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID lb/pc
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in the <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>lb/pc = style name of this fix command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all lb/pc
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Update the positions and velocities of the individual particles
+described by <em>group-ID</em>, experiencing velocity-dependent hydrodynamic
+forces, using the integration algorithm described in <a class="reference internal" href="fix_lb_viscous.html#mackay"><span>Mackay et al.</span></a>.  This integration algorithm should only be used if a
+user-specified value for the force-coupling constant used in <a class="reference internal" href="fix_lb_fluid.html"><em>fix lb/fluid</em></a> has been set; do not use this integration
+algorithm if the force coupling constant has been set by default.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#4_15">output
-commands</A>.  No parameter of this fix can be
-used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B> 
-</P>
-<P>This fix is part of the USER-LB package.  It is only enabled if LAMMPS
-was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>Can only be used if a lattice-Boltzmann fluid has been created via the
-<A HREF = "fix_lb_fluid.html">fix lb/fluid</A> command, and must come after this
-command.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_lb_fluid.html">fix lb/fluid</A> <A HREF = "fix_lb_rigid_pc_sphere.html">fix
-lb/rigid/pc/sphere</A>
-</P>
-<P><B>Default:</B> None.
-</P>
-<HR>
+by this fix for access by various <span class="xref std std-ref">output commands</span>.  No parameter of this fix can be
+used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
+This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the USER-LB package.  It is only enabled if LAMMPS
+was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>Can only be used if a lattice-Boltzmann fluid has been created via the
+<a class="reference internal" href="fix_lb_fluid.html"><em>fix lb/fluid</em></a> command, and must come after this
+command.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_lb_fluid.html"><em>fix lb/fluid</em></a> <a class="reference internal" href="fix_lb_rigid_pc_sphere.html"><em>fix lb/rigid/pc/sphere</em></a></p>
+<p><strong>Default:</strong> None.</p>
+<hr class="docutils" />
+<p id="mackay"><strong>(Mackay et al.)</strong> Mackay, F. E., Ollila, S.T.T., and Denniston, C., Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid, Computer Physics Communications 184 (2013) 2021-2031.</p>
+</div>
+</div>
 
-<A NAME = "Mackay"></A>
 
-<P><B>(Mackay et al.)</B> Mackay, F. E., Ollila, S.T.T., and Denniston, C., Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid, Computer Physics Communications 184 (2013) 2021-2031.
-</P>
-</HTML>
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\ No newline at end of file
diff --git a/doc/fix_lb_rigid_pc_sphere.html b/doc/fix_lb_rigid_pc_sphere.html
index 0debaa69d6..711ec2554f 100644
--- a/doc/fix_lb_rigid_pc_sphere.html
+++ b/doc/fix_lb_rigid_pc_sphere.html
@@ -1,158 +1,329 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
+  <meta charset="utf-8">
+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
+  <title>fix lb/rigid/pc/sphere command &mdash; LAMMPS 15 May 2015 version documentation</title>
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+      <div class="wy-side-nav-search">
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+        
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+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
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+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
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+
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix lb/rigid/pc/sphere command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID lb/rigid/pc/sphere bodystyle args keyword values ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>lb/rigid/pc/sphere = style name of this fix command 
-
-<LI>bodystyle = <I>single</I> or <I>molecule</I> or <I>group</I> 
-
-<LI>  <I>single</I> args = none
-  <I>molecule</I> args = none
-  <I>group</I> args = N groupID1 groupID2 ...
-    N = # of groups
-zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>force</I> or <I>torque</I> or <I>innerNodes</I> 
-
-<PRE>  <I>force</I> values = M xflag yflag zflag
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix lb/rigid/pc/sphere command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-lb-rigid-pc-sphere-command">
+<span id="index-0"></span><h1>fix lb/rigid/pc/sphere command<a class="headerlink" href="#fix-lb-rigid-pc-sphere-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID lb/rigid/pc/sphere bodystyle args keyword values ...
+</pre></div>
+</div>
+<ul>
+<li><p class="first">ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</p>
+</li>
+<li><p class="first">lb/rigid/pc/sphere = style name of this fix command</p>
+</li>
+<li><p class="first">bodystyle = <em>single</em> or <em>molecule</em> or <em>group</em></p>
+</li>
+<li><dl class="first docutils">
+<dt><em>single</em> args = none</dt>
+<dd><p class="first"><em>molecule</em> args = none
+<em>group</em> args = N groupID1 groupID2 ...</p>
+<blockquote class="last">
+<div><p>N = # of groups</p>
+</div></blockquote>
+</dd>
+</dl>
+<p>zero or more keyword/value pairs may be appended</p>
+</li>
+<li><p class="first">keyword = <em>force</em> or <em>torque</em> or <em>innerNodes</em></p>
+</li>
+</ul>
+<pre class="literal-block">
+<em>force</em> values = M xflag yflag zflag
     M = which rigid body from 1-Nbody (see asterisk form below)
     xflag,yflag,zflag = off/on if component of center-of-mass force is active
-  <I>torque</I> values = M xflag yflag zflag
+  <em>torque</em> values = M xflag yflag zflag
     M = which rigid body from 1-Nbody (see asterisk form below)
-    xflag,yflag,zflag = off/on if component of center-of-mass torque is active 
-  <I>innerNodes</I> values = innergroup-ID 
-    innergroup-ID = ID of the atom group which does not experience a hydrodynamic force from the lattice-Boltzmann fluid 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 spheres lb/rigid/pc/sphere 
-fix 1 all lb/rigid/pc/sphere force 1 0 0 innerNodes ForceAtoms 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This fix is based on the <A HREF = "fix_rigid.html">fix rigid</A> command, and was
+    xflag,yflag,zflag = off/on if component of center-of-mass torque is active
+  <em>innerNodes</em> values = innergroup-ID
+    innergroup-ID = ID of the atom group which does not experience a hydrodynamic force from the lattice-Boltzmann fluid
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 spheres lb/rigid/pc/sphere
+fix 1 all lb/rigid/pc/sphere force 1 0 0 innerNodes ForceAtoms
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This fix is based on the <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> command, and was
 created to be used in place of that fix, to integrate the equations of
 motion of spherical rigid bodies when a lattice-Boltzmann fluid is
 present with a user-specified value of the force-coupling constant.
-The fix uses the integration algorithm described in <A HREF = "#Mackay">Mackay et
-al.</A> to update the positions, velocities, and orientations of
+The fix uses the integration algorithm described in <a class="reference internal" href="fix_lb_viscous.html#mackay"><span>Mackay et al.</span></a> to update the positions, velocities, and orientations of
 a set of spherical rigid bodies experiencing velocity dependent
 hydrodynamic forces.  The spherical bodies are assumed to rotate as
 solid, uniform density spheres, with moments of inertia calculated
 using the combined sum of the masses of all the constituent particles
-(which are assumed to be point particles).
-</P>
-<HR>
-
-<P>By default, all of the atoms that this fix acts on experience a
+(which are assumed to be point particles).</p>
+<hr class="docutils" />
+<p>By default, all of the atoms that this fix acts on experience a
 hydrodynamic force due to the presence of the lattice-Boltzmann fluid.
-However, the <I>innerNodes</I> keyword allows the user to specify atoms
+However, the <em>innerNodes</em> keyword allows the user to specify atoms
 belonging to a rigid object which do not interact with the
 lattice-Boltzmann fluid (i.e. these atoms do not feel a hydrodynamic
 force from the lattice-Boltzmann fluid).  This can be used to
 distinguish between atoms on the surface of a non-porous object, and
-those on the inside.
-</P>
-<P>This feature can be used, for example, when implementing a hard sphere
+those on the inside.</p>
+<p>This feature can be used, for example, when implementing a hard sphere
 interaction between two spherical objects.  Instead of interactions
 occurring between the particles on the surfaces of the two spheres, it
 is desirable simply to place an atom at the center of each sphere,
 which does not contribute to the hydrodynamic force, and have these
-central atoms interact with one another.
-</P>
-<HR>
-
-<P>Apart from the features described above, this fix is very similar to
+central atoms interact with one another.</p>
+<hr class="docutils" />
+<p>Apart from the features described above, this fix is very similar to
 the rigid fix (although it includes fewer optional arguments, and
 assumes the constituent atoms are point particles); see
-<A HREF = "fix_rigid.html">fix_rigid</A> for a complete documentation.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about the <I>rigid</I> and <I>rigid/nve</I> fixes are written to
-<A HREF = "restart.html">binary restart files</A>.
-</P>
-<P>Similar to the <A HREF = "fix_rigid.html">fix_rigid</A> command: &quot; The rigid
-fix computes a global scalar which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  The scalar value calculated by
-these fixes is "intensive".  The scalar is the current temperature of
+<a class="reference internal" href="fix_rigid.html"><em>fix_rigid</em></a> for a complete documentation.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about the <em>rigid</em> and <em>rigid/nve</em> fixes are written to
+<a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
+<p>Similar to the <a class="reference internal" href="fix_rigid.html"><em>fix_rigid</em></a> command: &amp;quot; The rigid
+fix computes a global scalar which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar value calculated by
+these fixes is &#8220;intensive&#8221;.  The scalar is the current temperature of
 the collection of rigid bodies.  This is averaged over all rigid
 bodies and their translational and rotational degrees of freedom.  The
 translational energy of a rigid body is 1/2 m v^2, where m = total
 mass of the body and v = the velocity of its center of mass.  The
 rotational energy of a rigid body is 1/2 I w^2, where I = the moment
 of inertia tensor of the body and w = its angular velocity.  Degrees
-of freedom constrained by the <I>force</I> and <I>torque</I> keywords are
-removed from this calculation.&quot;
-</P>
-<P>&quot;All of these fixes compute a global array of values which can be
-accessed by various <A HREF = "Section_howto.html#howto_15">output commands</A>.
+of freedom constrained by the <em>force</em> and <em>torque</em> keywords are
+removed from this calculation.&amp;quot;</p>
+<p>&amp;quot;All of these fixes compute a global array of values which can be
+accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.
 The number of rows in the array is equal to the number of rigid
 bodies.  The number of columns is 15.  Thus for each rigid body, 15
 values are stored: the xyz coords of the center of mass (COM), the xyz
 components of the COM velocity, the xyz components of the force acting
 on the COM, the xyz components of the torque acting on the COM, and
 the xyz image flags of the COM, which have the same meaning as image
-flags for atom positions (see the "dump" command).  The force and
-torque values in the array are not affected by the <I>force</I> and
-<I>torque</I> keywords in the fix rigid command; they reflect values before
-any changes are made by those keywords.
-</P>
-<P>The ordering of the rigid bodies (by row in the array) is as follows.
-For the <I>single</I> keyword there is just one rigid body.  For the
-<I>molecule</I> keyword, the bodies are ordered by ascending molecule ID.
-For the <I>group</I> keyword, the list of group IDs determines the ordering
-of bodies.
-</P>
-<P>The array values calculated by these fixes are "intensive", meaning
-they are independent of the number of atoms in the simulation.
-</P>
-<P>No parameter of these fixes can be used with the <I>start/stop</I> keywords
-of the <A HREF = "run.html">run</A> command.  These fixes are not invoked during
-<A HREF = "minimize.html">energy minimization</A>. &quot;
-</P>
-<P><B>Restrictions:</B> 
-</P>
-<P>This fix is part of the USER-LB package.  It is only enabled if LAMMPS
-was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>Can only be used if a lattice-Boltzmann fluid has been created via the
-<A HREF = "fix_lb_fluid.html">fix lb/fluid</A> command, and must come after this
+flags for atom positions (see the &#8220;dump&#8221; command).  The force and
+torque values in the array are not affected by the <em>force</em> and
+<em>torque</em> keywords in the fix rigid command; they reflect values before
+any changes are made by those keywords.</p>
+<p>The ordering of the rigid bodies (by row in the array) is as follows.
+For the <em>single</em> keyword there is just one rigid body.  For the
+<em>molecule</em> keyword, the bodies are ordered by ascending molecule ID.
+For the <em>group</em> keyword, the list of group IDs determines the ordering
+of bodies.</p>
+<p>The array values calculated by these fixes are &#8220;intensive&#8221;, meaning
+they are independent of the number of atoms in the simulation.</p>
+<p>No parameter of these fixes can be used with the <em>start/stop</em> keywords
+of the <a class="reference internal" href="run.html"><em>run</em></a> command.  These fixes are not invoked during
+<a class="reference internal" href="minimize.html"><em>energy minimization</em></a>. &amp;quot;</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the USER-LB package.  It is only enabled if LAMMPS
+was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>Can only be used if a lattice-Boltzmann fluid has been created via the
+<a class="reference internal" href="fix_lb_fluid.html"><em>fix lb/fluid</em></a> command, and must come after this
 command.  Should only be used if the force coupling constant used in
-<A HREF = "fix_lb_fluid.html">fix lb/fluid</A> has been set by the user; this
+<a class="reference internal" href="fix_lb_fluid.html"><em>fix lb/fluid</em></a> has been set by the user; this
 integration fix cannot be used if the force coupling constant is set
-by default.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_lb_fluid.html">fix lb/fluid</A>, <A HREF = "fix_lb_pc.html">fix lb/pc</A>
-</P>
-<P><B>Default:</B> 
-</P>
-<P>The defaults are force * on on on, and torque * on on on.
-</P>
-<HR>
+by default.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_lb_fluid.html"><em>fix lb/fluid</em></a>, <a class="reference internal" href="fix_lb_pc.html"><em>fix lb/pc</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The defaults are force * on on on, and torque * on on on.</p>
+<hr class="docutils" />
+<p id="mackay"><strong>(Mackay et al.)</strong> Mackay, F. E., Ollila, S.T.T., and Denniston, C., Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid, Computer Physics Communications 184 (2013) 2021-2031.</p>
+</div>
+</div>
 
-<A NAME = "Mackay"></A>
 
-<P><B>(Mackay et al.)</B> Mackay, F. E., Ollila, S.T.T., and Denniston, C., Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid, Computer Physics Communications 184 (2013) 2021-2031.
-</P>
-</HTML>
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\ No newline at end of file
diff --git a/doc/fix_lb_viscous.html b/doc/fix_lb_viscous.html
index d9c87884b9..1ce5feab37 100644
--- a/doc/fix_lb_viscous.html
+++ b/doc/fix_lb_viscous.html
@@ -1,100 +1,265 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>fix lb/viscous command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID lb/viscous 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>lb/viscous = style name of this fix command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<P>fix 1 flow lb/viscous 
-</P>
-<P><B>Description:</B>
-</P>
-<P>This fix is similar to the <A HREF = "fix_viscous.html">fix viscous</A> command, and
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix lb/viscous command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-lb-viscous-command">
+<span id="index-0"></span><h1>fix lb/viscous command<a class="headerlink" href="#fix-lb-viscous-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID lb/viscous
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>lb/viscous = style name of this fix command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<p>fix 1 flow lb/viscous</p>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This fix is similar to the <a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a> command, and
 is to be used in place of that command when a lattice-Boltzmann fluid
 is present, and the user wishes to integrate the particle motion using
-one of the built in LAMMPS integrators.
-</P>
-<P>This fix adds a force, F = - Gamma*(velocity-fluid_velocity), to each
-atom, where Gamma is the force coupling constant described in the <A HREF = "fix_lb_fluid.html">fix
-lb/fluid</A> command (which applies an equal and
-opposite force to the fluid).
-</P>
-<P>IMPORTANT NOTE: This fix should only be used in conjunction with one
+one of the built in LAMMPS integrators.</p>
+<p>This fix adds a force, F = - Gamma*(velocity-fluid_velocity), to each
+atom, where Gamma is the force coupling constant described in the <a class="reference internal" href="fix_lb_fluid.html"><em>fix lb/fluid</em></a> command (which applies an equal and
+opposite force to the fluid).</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">This fix should only be used in conjunction with one
 of the built in LAMMPS integrators; it should not be used with the
-<A HREF = "fix_lb_pc.html">fix lb/pc</A> or <A HREF = "fix_lb_rigid_pc_sphere.html">fix
-lb/rigid/pc/sphere</A> integrators, which
+<a class="reference internal" href="fix_lb_pc.html"><em>fix lb/pc</em></a> or <a class="reference internal" href="fix_lb_rigid_pc_sphere.html"><em>fix lb/rigid/pc/sphere</em></a> integrators, which
 already include the hydrodynamic forces.  These latter fixes should
 only be used if the force coupling constant has been set by the user
 (instead of using the default value); if the default force coupling
 value is used, then this fix provides the only method for adding the
-hydrodynamic forces to the particles.
-</P>
-<HR>
-
-<P>For further details, as well as descriptions and results of several
-test runs, see <A HREF = "#Mackay">Mackay et al.</A>.  Please include a citation to
+hydrodynamic forces to the particles.</p>
+</div>
+<hr class="docutils" />
+<p>For further details, as well as descriptions and results of several
+test runs, see <a class="reference internal" href="#mackay"><span>Mackay et al.</span></a>.  Please include a citation to
 this paper if this fix is used in work contributing to published
-research.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>As described in the <A HREF = "fix_viscous.html">fix viscous</A> documentation:
-</P>
-<P>"No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+research.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>As described in the <a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a> documentation:</p>
+<p>&#8220;No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-</P>
-<P>The forces due to this fix are imposed during an energy minimization,
-invoked by the <A HREF = "minimize.html">minimize</A> command.  This fix should only
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
+<p>The forces due to this fix are imposed during an energy minimization,
+invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.  This fix should only
 be used with damped dynamics minimizers that allow for
-non-conservative forces.  See the <A HREF = "min_style.html">min_style</A> command
-for details."
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the USER-LB package.  It is only enabled if LAMMPS
-was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>Can only be used if a lattice-Boltzmann fluid has been created via the
-<A HREF = "fix_lb_fluid.html">fix lb/fluid</A> command, and must come after this
-command.
-</P>
-<P>This fix should not be used if either the <A HREF = "fix_lb_pc.html">fix lb/pc</A>
-or <A HREF = "fix_lb_rigid_pc_sphere.html">fix lb/rigid/pc/sphere</A> integrator is
-used.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_lb_fluid.html">fix lb/fluid</A>, <A HREF = "fix_lb_pc.html">fix lb/pc</A>, <A HREF = "fix_lb_rigid_pc_sphere.html">fix
-lb/rigid/pc/sphere</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+non-conservative forces.  See the <a class="reference internal" href="min_style.html"><em>min_style</em></a> command
+for details.&#8221;</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the USER-LB package.  It is only enabled if LAMMPS
+was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>Can only be used if a lattice-Boltzmann fluid has been created via the
+<a class="reference internal" href="fix_lb_fluid.html"><em>fix lb/fluid</em></a> command, and must come after this
+command.</p>
+<p>This fix should not be used if either the <a class="reference internal" href="fix_lb_pc.html"><em>fix lb/pc</em></a>
+or <a class="reference internal" href="fix_lb_rigid_pc_sphere.html"><em>fix lb/rigid/pc/sphere</em></a> integrator is
+used.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_lb_fluid.html"><em>fix lb/fluid</em></a>, <a class="reference internal" href="fix_lb_pc.html"><em>fix lb/pc</em></a>, <a class="reference internal" href="fix_lb_rigid_pc_sphere.html"><em>fix lb/rigid/pc/sphere</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="mackay"><strong>(Mackay et al.)</strong> Mackay, F. E., Ollila, S.T.T., and Denniston, C., Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid, Computer Physics Communications 184 (2013) 2021-2031.</p>
+</div>
+</div>
 
-<A NAME = "Mackay"></A>
 
-<P><B>(Mackay et al.)</B> Mackay, F. E., Ollila, S.T.T., and Denniston, C., Hydrodynamic Forces Implemented into LAMMPS through a lattice-Boltzmann fluid, Computer Physics Communications 184 (2013) 2021-2031.
-</P>
-</HTML>
+           </div>
+          </div>
+          <footer>
+  
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+    <p>
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\ No newline at end of file
diff --git a/doc/fix_lineforce.html b/doc/fix_lineforce.html
index 9c87f094e2..51422a930a 100644
--- a/doc/fix_lineforce.html
+++ b/doc/fix_lineforce.html
@@ -1,56 +1,238 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+  
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+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
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+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
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+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix lineforce command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID lineforce x y z 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>lineforce = style name of this fix command
-<LI>x y z = direction of line as a 3-vector 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix hold boundary lineforce 0.0 1.0 1.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Adjust the forces on each atom in the group so that only the component
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix lineforce command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-lineforce-command">
+<span id="index-0"></span><h1>fix lineforce command<a class="headerlink" href="#fix-lineforce-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID lineforce x y z
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>lineforce = style name of this fix command</li>
+<li>x y z = direction of line as a 3-vector</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix hold boundary lineforce 0.0 1.0 1.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Adjust the forces on each atom in the group so that only the component
 of force along the linear direction specified by the vector (x,y,z)
 remains.  This is done by subtracting out components of force in the
-plane perpendicular to the line.
-</P>
-<P>If the initial velocity of the atom is 0.0 (or along the line), then
-it should continue to move along the line thereafter.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+plane perpendicular to the line.</p>
+<p>If the initial velocity of the atom is 0.0 (or along the line), then
+it should continue to move along the line thereafter.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-</P>
-<P>The forces due to this fix are imposed during an energy minimization,
-invoked by the <A HREF = "minimize.html">minimize</A> command.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_planeforce.html">fix planeforce</A>
-</P>
-<P><B>Default:</B> none 
-</P>
-</HTML>
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
+<p>The forces due to this fix are imposed during an energy minimization,
+invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_planeforce.html"><em>fix planeforce</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
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+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
+            FILE_SUFFIX:'.html',
+            HAS_SOURCE:  true
+        };
+    </script>
+      <script type="text/javascript" src="_static/jquery.js"></script>
+      <script type="text/javascript" src="_static/underscore.js"></script>
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+          SphinxRtdTheme.StickyNav.enable();
+      });
+  </script>
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+</body>
+</html>
\ No newline at end of file
diff --git a/doc/fix_meso.html b/doc/fix_meso.html
index 81bb833347..824a40ed8b 100644
--- a/doc/fix_meso.html
+++ b/doc/fix_meso.html
@@ -1,57 +1,236 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
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+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
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+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix meso command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID meso 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>meso = style name of this fix command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all meso 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Perform time integration to update position, velocity, internal energy
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix meso command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-meso-command">
+<span id="index-0"></span><h1>fix meso command<a class="headerlink" href="#fix-meso-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID meso
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>meso = style name of this fix command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all meso
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform time integration to update position, velocity, internal energy
 and local density for atoms in the group each timestep. This fix is
 needed to time-integrate mesoscopic systems where particles carry
-internal variables such as SPH or DPDE.
-</P>
-<P>See <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</A> to using SPH in
-LAMMPS.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+internal variables such as SPH or DPDE.</p>
+<p>See <a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</a> to using SPH in
+LAMMPS.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the USER-SPH package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P>"fix meso/stationary"
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
+This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the USER-SPH package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p>&#8220;fix meso/stationary&#8221;</p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
+            FILE_SUFFIX:'.html',
+            HAS_SOURCE:  true
+        };
+    </script>
+      <script type="text/javascript" src="_static/jquery.js"></script>
+      <script type="text/javascript" src="_static/underscore.js"></script>
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+      jQuery(function () {
+          SphinxRtdTheme.StickyNav.enable();
+      });
+  </script>
+   
+
+</body>
+</html>
\ No newline at end of file
diff --git a/doc/fix_meso_stationary.html b/doc/fix_meso_stationary.html
index cf339c2560..478f3dc959 100644
--- a/doc/fix_meso_stationary.html
+++ b/doc/fix_meso_stationary.html
@@ -1,58 +1,237 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
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+  
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+  
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+    <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
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+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
+    <input type="hidden" name="check_keywords" value="yes" />
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+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix meso/stationary command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID meso/stationary 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>meso = style name of this fix command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 boundary meso/stationary 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Perform time integration to update internal energy and local density,
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix meso/stationary command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-meso-stationary-command">
+<span id="index-0"></span><h1>fix meso/stationary command<a class="headerlink" href="#fix-meso-stationary-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID meso/stationary
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>meso = style name of this fix command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 boundary meso/stationary
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform time integration to update internal energy and local density,
 but not position or velocity for atoms in the group each timestep.
 This fix is needed for SPH simulations to correctly time-integrate
 fixed boundary particles which constrain a fluid to a given region in
-space.
-</P>
-<P>See <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</A> to using SPH in
-LAMMPS.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+space.</p>
+<p>See <a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</a> to using SPH in
+LAMMPS.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the USER-SPH package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P>"fix meso"
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
+This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the USER-SPH package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p>&#8220;fix meso&#8221;</p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
+            FILE_SUFFIX:'.html',
+            HAS_SOURCE:  true
+        };
+    </script>
+      <script type="text/javascript" src="_static/jquery.js"></script>
+      <script type="text/javascript" src="_static/underscore.js"></script>
+      <script type="text/javascript" src="_static/doctools.js"></script>
+      <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
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+      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
+
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+    <script type="text/javascript" src="_static/js/theme.js"></script>
+  
+
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+      jQuery(function () {
+          SphinxRtdTheme.StickyNav.enable();
+      });
+  </script>
+   
+
+</body>
+</html>
\ No newline at end of file
diff --git a/doc/fix_modify.html b/doc/fix_modify.html
index d31aada56e..d1ea58b553 100644
--- a/doc/fix_modify.html
+++ b/doc/fix_modify.html
@@ -1,81 +1,260 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
+  <meta charset="utf-8">
+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
+  <title>fix_modify command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
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+  
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+    
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+    <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
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+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix_modify command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix_modify fix-ID keyword value ... 
-</PRE>
-<UL><LI>fix-ID = ID of the fix to modify 
-
-<LI>one or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>temp</I> or <I>press</I> or <I>energy</I> 
-
-<PRE>  <I>temp</I> value = compute ID that calculates a temperature
-  <I>press</I> value = compute ID that calculates a pressure
-  <I>energy</I> value = <I>yes</I> or <I>no</I> 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix_modify 3 temp myTemp press myPress
-fix_modify 1 energy yes 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Modify one or more parameters of a previously defined fix.  Only
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix_modify command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-modify-command">
+<span id="index-0"></span><h1>fix_modify command<a class="headerlink" href="#fix-modify-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix_modify fix-ID keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>fix-ID = ID of the fix to modify</li>
+<li>one or more keyword/value pairs may be appended</li>
+<li>keyword = <em>temp</em> or <em>press</em> or <em>energy</em></li>
+</ul>
+<pre class="literal-block">
+<em>temp</em> value = compute ID that calculates a temperature
+  <em>press</em> value = compute ID that calculates a pressure
+  <em>energy</em> value = <em>yes</em> or <em>no</em>
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix_modify 3 temp myTemp press myPress
+fix_modify 1 energy yes
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Modify one or more parameters of a previously defined fix.  Only
 specific fix styles support specific parameters.  See the doc pages
 for individual fix commands for info on which ones support which
-fix_modify parameters.
-</P>
-<P>The <I>temp</I> keyword is used to determine how a fix computes
+fix_modify parameters.</p>
+<p>The <em>temp</em> keyword is used to determine how a fix computes
 temperature.  The specified compute ID must have been previously
-defined by the user via the <A HREF = "compute.html">compute</A> command and it must
+defined by the user via the <a class="reference internal" href="compute.html"><em>compute</em></a> command and it must
 be a style of compute that calculates a temperature.  All fixes that
 compute temperatures define their own compute by default, as described
 in their documentation.  Thus this option allows the user to override
-the default method for computing T.
-</P>
-<P>The <I>press</I> keyword is used to determine how a fix computes pressure.
+the default method for computing T.</p>
+<p>The <em>press</em> keyword is used to determine how a fix computes pressure.
 The specified compute ID must have been previously defined by the user
-via the <A HREF = "compute.html">compute</A> command and it must be a style of
+via the <a class="reference internal" href="compute.html"><em>compute</em></a> command and it must be a style of
 compute that calculates a pressure.  All fixes that compute pressures
 define their own compute by default, as described in their
 documentation.  Thus this option allows the user to override the
-default method for computing P.
-</P>
-<P>For fixes that calculate a contribution to the potential energy of the
-system, the <I>energy</I> keyword will include that contribution in
+default method for computing P.</p>
+<p>For fixes that calculate a contribution to the potential energy of the
+system, the <em>energy</em> keyword will include that contribution in
 thermodynamic output of potential energy.  See the
-<A HREF = "thermo_style.html">thermo_style</A> command for info on how potential
+<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command for info on how potential
 energy is output.  The contribution by itself can be printed by using
 the keyword f_ID in the thermo_style custom command, where ID is the
 fix-ID of the appropriate fix.  Note that you must use this setting
-for a fix if you are using it when performing an <A HREF = "minimize.html">energy
-minimization</A> and if you want the energy and forces it
-produces to be part of the optimization criteria.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix.html">fix</A>, <A HREF = "compute_temp.html">compute temp</A>, <A HREF = "compute_pressure.html">compute
-pressure</A>, <A HREF = "thermo_style.html">thermo_style</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are temp = ID defined by fix, press = ID defined
-by fix, energy = no.
-</P>
-</HTML>
+for a fix if you are using it when performing an <a class="reference internal" href="minimize.html"><em>energy minimization</em></a> and if you want the energy and forces it
+produces to be part of the optimization criteria.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix.html"><em>fix</em></a>, <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>, <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a>, <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are temp = ID defined by fix, press = ID defined
+by fix, energy = no.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
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diff --git a/doc/fix_momentum.html b/doc/fix_momentum.html
index c17c44a3fc..4f65a93965 100644
--- a/doc/fix_momentum.html
+++ b/doc/fix_momentum.html
@@ -1,85 +1,261 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix momentum command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID momentum N keyword values ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>momentum = style name of this fix command 
-
-<LI>N = adjust the momentum every this many timesteps
-one or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>linear</I> or <I>angular</I> or <I>rescale</I> 
-
-<PRE>  <I>linear</I> values = xflag yflag zflag
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix momentum command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-momentum-command">
+<span id="index-0"></span><h1>fix momentum command<a class="headerlink" href="#fix-momentum-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID momentum N keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>momentum = style name of this fix command</li>
+<li>N = adjust the momentum every this many timesteps
+one or more keyword/value pairs may be appended</li>
+<li>keyword = <em>linear</em> or <em>angular</em> or <em>rescale</em></li>
+</ul>
+<pre class="literal-block">
+<em>linear</em> values = xflag yflag zflag
     xflag,yflag,zflag = 0/1 to exclude/include each dimension
-  <I>angular</I> values = none 
-</PRE>
-<PRE>  <I>rescale</I> values = none 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all momentum 1 linear 1 1 0
+  <em>angular</em> values = none
+</pre>
+<pre class="literal-block">
+<em>rescale</em> values = none
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all momentum 1 linear 1 1 0
 fix 1 all momentum 1 linear 1 1 1 rescale
-fix 1 all momentum 100 linear 1 1 1 angular 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Zero the linear and/or angular momentum of the group of atoms every N
+fix 1 all momentum 100 linear 1 1 1 angular
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Zero the linear and/or angular momentum of the group of atoms every N
 timesteps by adjusting the velocities of the atoms.  One (or both) of
-the <I>linear</I> or <I>angular</I> keywords must be specified.
-</P>
-<P>If the <I>linear</I> keyword is used, the linear momentum is zeroed by
+the <em>linear</em> or <em>angular</em> keywords must be specified.</p>
+<p>If the <em>linear</em> keyword is used, the linear momentum is zeroed by
 subtracting the center-of-mass velocity of the group from each atom.
 This does not change the relative velocity of any pair of atoms.  One
 or more dimensions can be excluded from this operation by setting the
-corresponding flag to 0.
-</P>
-<P>If the <I>angular</I> keyword is used, the angular momentum is zeroed by
-subtracting a rotational component from each atom.
-</P>
-<P>This command can be used to insure the entire collection of atoms (or
+corresponding flag to 0.</p>
+<p>If the <em>angular</em> keyword is used, the angular momentum is zeroed by
+subtracting a rotational component from each atom.</p>
+<p>This command can be used to insure the entire collection of atoms (or
 a subset of them) does not drift or rotate during the simulation due
-to random perturbations (e.g. <A HREF = "fix_langevin.html">fix langevin</A>
-thermostatting).
-</P>
-<P>The <I>rescale</I> keyword enables conserving the kinetic energy of the group
-of atoms by rescaling the velocities after the momentum was removed.
-</P>
-<P>Note that the <A HREF = "velocity.html">velocity</A> command can be used to create
-initial velocities with zero aggregate linear and/or angular momentum.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+to random perturbations (e.g. <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>
+thermostatting).</p>
+<p>The <em>rescale</em> keyword enables conserving the kinetic energy of the group
+of atoms by rescaling the velocities after the momentum was removed.</p>
+<p>Note that the <a class="reference internal" href="velocity.html"><em>velocity</em></a> command can be used to create
+initial velocities with zero aggregate linear and/or angular momentum.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_recenter.html">fix recenter</A>, <A HREF = "velocity.html">velocity</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
+This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_recenter.html"><em>fix recenter</em></a>, <a class="reference internal" href="velocity.html"><em>velocity</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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diff --git a/doc/fix_move.html b/doc/fix_move.html
index 099f269c8d..70ddaa89e9 100644
--- a/doc/fix_move.html
+++ b/doc/fix_move.html
@@ -1,173 +1,287 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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-
-
-<HR>
-
-<H3>fix move command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID move style args keyword values ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>move = style name of this fix command 
-
-<LI>style = <I>linear</I> or <I>wiggle</I> or <I>rotate</I> or <I>variable</I> 
-
-<PRE>  <I>linear</I> args = Vx Vy Vz
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix move command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-move-command">
+<span id="index-0"></span><h1>fix move command<a class="headerlink" href="#fix-move-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID move style args keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>move = style name of this fix command</li>
+<li>style = <em>linear</em> or <em>wiggle</em> or <em>rotate</em> or <em>variable</em></li>
+</ul>
+<pre class="literal-block">
+<em>linear</em> args = Vx Vy Vz
     Vx,Vy,Vz = components of velocity vector (velocity units), any component can be specified as NULL
-  <I>wiggle</I> args = Ax Ay Az period
+  <em>wiggle</em> args = Ax Ay Az period
     Ax,Ay,Az = components of amplitude vector (distance units), any component can be specified as NULL
     period = period of oscillation (time units)
-  <I>rotate</I> args = Px Py Pz Rx Ry Rz period
+  <em>rotate</em> args = Px Py Pz Rx Ry Rz period
     Px,Py,Pz = origin point of axis of rotation (distance units)
     Rx,Ry,Rz = axis of rotation vector
     period = period of rotation (time units)
-  <I>variable</I> args = v_dx v_dy v_dz v_vx v_vy v_vz
+  <em>variable</em> args = v_dx v_dy v_dz v_vx v_vy v_vz
     v_dx,v_dy,v_dz = 3 variable names that calculate x,y,z displacement as function of time, any component can be specified as NULL
-    v_vx,v_vy,v_vz = 3 variable names that calculate x,y,z velocity as function of time, any component can be specified as NULL 
-</PRE>
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>units</I> 
-
-<PRE>  <I>units</I> value = <I>box</I> or <I>lattice</I> 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 boundary move wiggle 3.0 0.0 0.0 1.0 units box
+    v_vx,v_vy,v_vz = 3 variable names that calculate x,y,z velocity as function of time, any component can be specified as NULL
+</pre>
+<ul class="simple">
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>units</em></li>
+</ul>
+<pre class="literal-block">
+<em>units</em> value = <em>box</em> or <em>lattice</em>
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 boundary move wiggle 3.0 0.0 0.0 1.0 units box
 fix 2 boundary move rotate 0.0 0.0 0.0 0.0 0.0 1.0 5.0
-fix 2 boundary move variable v_myx v_myy NULL v_VX v_VY NULL 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Perform updates of position and velocity for atoms in the group each
+fix 2 boundary move variable v_myx v_myy NULL v_VX v_VY NULL
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform updates of position and velocity for atoms in the group each
 timestep using the specified settings or formulas, without regard to
 forces on the atoms.  This can be useful for boundary or other atoms,
-whose movement can influence nearby atoms.
-</P>
-<P>IMPORTANT NOTE: The atoms affected by this fix should not normally be
-time integrated by other fixes (e.g. <A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nh.html">fix
-nvt</A>), since that will change their positions and
-velocities twice.
-</P>
-<P>IMPORTANT NOTE: As atoms move due to this fix, they will pass thru
+whose movement can influence nearby atoms.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The atoms affected by this fix should not normally be
+time integrated by other fixes (e.g. <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>), since that will change their positions and
+velocities twice.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">As atoms move due to this fix, they will pass thru
 periodic boundaries and be remapped to the other side of the
 simulation box, just as they would during normal time integration
-(e.g. via the <A HREF = "fix_nve.html">fix nve</A> command).  It is up to you to
+(e.g. via the <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> command).  It is up to you to
 decide whether periodic boundaries are appropriate with the kind of
-atom motion you are prescribing with this fix.
-</P>
-<P>IMPORTANT NOTE: As dicsussed below, atoms are moved relative to their
+atom motion you are prescribing with this fix.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">As dicsussed below, atoms are moved relative to their
 initial position at the time the fix is specified.  These initial
-coordinates are stored by the fix in "unwrapped" form, by using the
-image flags associated with each atom.  See the <A HREF = "dump.html">dump
-custom</A> command for a discussion of "unwrapped" coordinates.
-See the Atoms section of the <A HREF = "read_data.html">read_data</A> command for a
+coordinates are stored by the fix in &#8220;unwrapped&#8221; form, by using the
+image flags associated with each atom.  See the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command for a discussion of &#8220;unwrapped&#8221; coordinates.
+See the Atoms section of the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command for a
 discussion of image flags and how they are set for each atom.  You can
 reset the image flags (e.g. to 0) before invoking this fix by using
-the <A HREF = "set.html">set image</A> command.
-</P>
-<HR>
-
-<P>The <I>linear</I> style moves atoms at a constant velocity, so that their
-position <I>X</I> = (x,y,z) as a function of time is given in vector
-notation as
-</P>
-<PRE>X(t) = X0 + V * delta 
-</PRE>
-<P>where <I>X0</I> = (x0,y0,z0) is their position at the time the fix is
-specified, <I>V</I> is the specified velocity vector with components
-(Vx,Vy,Vz), and <I>delta</I> is the time elapsed since the fix was
+the <a class="reference internal" href="set.html"><em>set image</em></a> command.</p>
+</div>
+<hr class="docutils" />
+<p>The <em>linear</em> style moves atoms at a constant velocity, so that their
+position <em>X</em> = (x,y,z) as a function of time is given in vector
+notation as</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">X</span><span class="p">(</span><span class="n">t</span><span class="p">)</span> <span class="o">=</span> <span class="n">X0</span> <span class="o">+</span> <span class="n">V</span> <span class="o">*</span> <span class="n">delta</span>
+</pre></div>
+</div>
+<p>where <em>X0</em> = (x0,y0,z0) is their position at the time the fix is
+specified, <em>V</em> is the specified velocity vector with components
+(Vx,Vy,Vz), and <em>delta</em> is the time elapsed since the fix was
 specified.  This style also sets the velocity of each atom to V =
 (Vx,Vy,Vz).  If any of the velocity components is specified as NULL,
 then the position and velocity of that component is time integrated
-the same as the <A HREF = "fix_nve.html">fix nve</A> command would perform, using
-the corresponding force component on the atom.
-</P>
-<P>Note that the <I>linear</I> style is identical to using the <I>variable</I>
-style with an <A HREF = "variable.html">equal-style variable</A> that uses the
-vdisplace() function.  E.g.
-</P>
-<PRE>variable V equal 10.0
+the same as the <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> command would perform, using
+the corresponding force component on the atom.</p>
+<p>Note that the <em>linear</em> style is identical to using the <em>variable</em>
+style with an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> that uses the
+vdisplace() function.  E.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>variable V equal 10.0
 variable x equal vdisplace(0.0,$V)
-fix 1 boundary move variable v_x NULL NULL v_V NULL NULL 
-</PRE>
-<P>The <I>wiggle</I> style moves atoms in an oscillatory fashion, so that
-their position <I>X</I> = (x,y,z) as a function of time is given in vector
-notation as
-</P>
-<PRE>X(t) = X0 + A sin(omega*delta) 
-</PRE>
-<P>where <I>X0</I> = (x0,y0,z0) is their position at the time the fix is
-specified, <I>A</I> is the specified amplitude vector with components
-(Ax,Ay,Az), <I>omega</I> is 2 PI / <I>period</I>, and <I>delta</I> is the time
+fix 1 boundary move variable v_x NULL NULL v_V NULL NULL
+</pre></div>
+</div>
+<p>The <em>wiggle</em> style moves atoms in an oscillatory fashion, so that
+their position <em>X</em> = (x,y,z) as a function of time is given in vector
+notation as</p>
+<div class="highlight-python"><div class="highlight"><pre>X(t) = X0 + A sin(omega*delta)
+</pre></div>
+</div>
+<p>where <em>X0</em> = (x0,y0,z0) is their position at the time the fix is
+specified, <em>A</em> is the specified amplitude vector with components
+(Ax,Ay,Az), <em>omega</em> is 2 PI / <em>period</em>, and <em>delta</em> is the time
 elapsed since the fix was specified.  This style also sets the
 velocity of each atom to the time derivative of this expression.  If
 any of the amplitude components is specified as NULL, then the
 position and velocity of that component is time integrated the same as
-the <A HREF = "fix_nve.html">fix nve</A> command would perform, using the
-corresponding force component on the atom.
-</P>
-<P>Note that the <I>wiggle</I> style is identical to using the <I>variable</I>
-style with <A HREF = "variable.html">equal-style variables</A> that use the
-swiggle() and cwiggle() functions.  E.g.
-</P>
-<PRE>variable A equal 10.0
+the <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> command would perform, using the
+corresponding force component on the atom.</p>
+<p>Note that the <em>wiggle</em> style is identical to using the <em>variable</em>
+style with <a class="reference internal" href="variable.html"><em>equal-style variables</em></a> that use the
+swiggle() and cwiggle() functions.  E.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>variable A equal 10.0
 variable T equal 5.0
 variable omega equal 2.0*PI/$T
 variable x equal swiggle(0.0,$A,$T)
 variable v equal v_omega*($A-cwiggle(0.0,$A,$T))
-fix 1 boundary move variable v_x NULL NULL v_v NULL NULL 
-</PRE>
-<P>The <I>rotate</I> style rotates atoms around a rotation axis <I>R</I> =
-(Rx,Ry,Rz) that goes thru a point <I>P</I> = (Px,Py,Pz).  The <I>period</I> of
+fix 1 boundary move variable v_x NULL NULL v_v NULL NULL
+</pre></div>
+</div>
+<p>The <em>rotate</em> style rotates atoms around a rotation axis <em>R</em> =
+(Rx,Ry,Rz) that goes thru a point <em>P</em> = (Px,Py,Pz).  The <em>period</em> of
 the rotation is also specified.  This style also sets the velocity of
 each atom to (omega cross Rperp) where omega is its angular velocity
 around the rotation axis and Rperp is a perpendicular vector from the
 rotation axis to the atom.  If the defined
-<A HREF = "atom_style.html">atom_style</A> assigns an angular velocity to each atom,
-then each atom's angular velocity is also set to omega.  Note that the
+<a class="reference internal" href="atom_style.html"><em>atom_style</em></a> assigns an angular velocity to each atom,
+then each atom&#8217;s angular velocity is also set to omega.  Note that the
 direction of rotation for the atoms around the rotation axis is
-consistent with the right-hand rule: if your right-hand's thumb points
-along <I>R</I>, then your fingers wrap around the axis in the direction of
-rotation.
-</P>
-<P>The <I>variable</I> style allows the position and velocity components of
+consistent with the right-hand rule: if your right-hand&#8217;s thumb points
+along <em>R</em>, then your fingers wrap around the axis in the direction of
+rotation.</p>
+<p>The <em>variable</em> style allows the position and velocity components of
 each atom to be set by formulas specified via the
-<A HREF = "variable.html">variable</A> command.  Each of the 6 variables is
+<a class="reference internal" href="variable.html"><em>variable</em></a> command.  Each of the 6 variables is
 specified as an argument to the fix as v_name, where name is the
-variable name that is defined elsewhere in the input script.
-</P>
-<P>Each variable must be of either the <I>equal</I> or <I>atom</I> style.
-<I>Equal</I>-style variables compute a single numeric quantity, that can be
+variable name that is defined elsewhere in the input script.</p>
+<p>Each variable must be of either the <em>equal</em> or <em>atom</em> style.
+<em>Equal</em>-style variables compute a single numeric quantity, that can be
 a function of the timestep as well as of other simulation values.
-<I>Atom</I>-style variables compute a numeric quantity for each atom, that
-can be a function per-atom quantities, such as the atom's position, as
+<em>Atom</em>-style variables compute a numeric quantity for each atom, that
+can be a function per-atom quantities, such as the atom&#8217;s position, as
 well as of the timestep and other simulation values.  Note that this
 fix stores the original coordinates of each atom (see note below) so
 that per-atom quantity can be used in an atom-style variable formula.
-See the <A HREF = "variable.html">variable</A> command for details.
-</P>
-<P>The first 3 variables (v_dx,v_dy,v_dz) specified for the <I>variable</I>
-style are used to calculate a displacement from the atom's original
+See the <a class="reference internal" href="variable.html"><em>variable</em></a> command for details.</p>
+<p>The first 3 variables (v_dx,v_dy,v_dz) specified for the <em>variable</em>
+style are used to calculate a displacement from the atom&#8217;s original
 position at the time the fix was specified.  The second 3 variables
 (v_vx,v_vy,v_vz) specified are used to compute a velocity for each
-atom.
-</P>
-<P>Any of the 6 variables can be specified as NULL.  If both the
+atom.</p>
+<p>Any of the 6 variables can be specified as NULL.  If both the
 displacement and velocity variables for a particular x,y,z component
 are specified as NULL, then the position and velocity of that
-component is time integrated the same as the <A HREF = "fix_nve.html">fix nve</A>
+component is time integrated the same as the <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>
 command would perform, using the corresponding force component on the
 atom.  If only the velocity variable for a component is specified as
 NULL, then the displacement variable will be used to set the position
@@ -175,60 +289,116 @@ of the atom, and its velocity component will not be changed.  If only
 the displacement variable for a component is specified as NULL, then
 the velocity variable will be used to set the velocity of the atom,
 and the position of the atom will be time integrated using that
-velocity.
-</P>
-<P>The <I>units</I> keyword determines the meaning of the distance units used
-to define the <I>linear</I> velocity and <I>wiggle</I> amplitude and <I>rotate</I>
-origin.  This setting is ignored for the <I>variable</I> style.  A <I>box</I>
-value selects standard units as defined by the <A HREF = "units.html">units</A>
+velocity.</p>
+<p>The <em>units</em> keyword determines the meaning of the distance units used
+to define the <em>linear</em> velocity and <em>wiggle</em> amplitude and <em>rotate</em>
+origin.  This setting is ignored for the <em>variable</em> style.  A <em>box</em>
+value selects standard units as defined by the <a class="reference internal" href="units.html"><em>units</em></a>
 command, e.g. velocity in Angstroms/fmsec and amplitude and position
-in Angstroms for units = real.  A <I>lattice</I> value means the velocity
+in Angstroms for units = real.  A <em>lattice</em> value means the velocity
 units are in lattice spacings per time and the amplitude and position
-are in lattice spacings.  The <A HREF = "lattice.html">lattice</A> command must have
+are in lattice spacings.  The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have
 been previously used to define the lattice spacing.  Each of these 3
 quantities may be dependent on the x,y,z dimension, since the lattice
-spacings can be different in x,y,z.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>This fix writes the original coordinates of moving atoms to <A HREF = "restart.html">binary
-restart files</A>, as well as the initial timestep, so that
+spacings can be different in x,y,z.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>This fix writes the original coordinates of moving atoms to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, as well as the initial timestep, so that
 the motion can be continuous in a restarted simulation.  See the
-<A HREF = "read_restart.html">read_restart</A> command for info on how to re-specify
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for info on how to re-specify
 a fix in an input script that reads a restart file, so that the
-operation of the fix continues in an uninterrupted fashion.
-</P>
-<P>IMPORTANNT NOTE: Because the move positions are a function of the
+operation of the fix continues in an uninterrupted fashion.</p>
+<p>IMPORTANNT NOTE: Because the move positions are a function of the
 current timestep and the initial timestep, you cannot reset the
 timestep to a different value after reading a restart file, if you
-expect a fix move command to work in an uninterrupted fashion.
-</P>
-<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
-fix.  
-</P>
-<P>This fix produces a per-atom array which can be accessed by various
-<A HREF = "Section_howto.html#howto_15">output commands</A>.  The number of columns
+expect a fix move command to work in an uninterrupted fashion.</p>
+<p>None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options are relevant to this
+fix.</p>
+<p>This fix produces a per-atom array which can be accessed by various
+<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The number of columns
 for each atom is 3, and the columns store the original unwrapped x,y,z
 coords of each atom.  The per-atom values can be accessed on any
-timestep.
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P>For <A HREF = "run_style.html">rRESPA time integration</A>, this fix adjusts the
-position and velocity of atoms on the outermost rRESPA level.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "displace_atoms.html">displace_atoms</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<P>The option default is units = lattice.
-</P>
-</HTML>
+timestep.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+<p>For <a class="reference internal" href="run_style.html"><em>rRESPA time integration</em></a>, this fix adjusts the
+position and velocity of atoms on the outermost rRESPA level.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="displace_atoms.html"><em>displace_atoms</em></a></p>
+<p><strong>Default:</strong> none</p>
+<p>The option default is units = lattice.</p>
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+
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-
-
-<HR>
-
-<H3> fix msst command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID msst dir shockvel keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>msst = style name of this fix 
-
-<LI>dir = <I>x</I> or <I>y</I> or <I>z</I> 
-
-<LI>shockvel = shock velocity (strictly positive, distance/time units) 
-
-<LI>zero or more keyword value pairs may be appended 
-
-<LI>keyword = <I>q</I> or <I>mu</I> or <I>p0</I> or <I>v0</I> or <I>e0</I> or <I>tscale</I> 
-
-<PRE>  <I>q</I> value = cell mass-like parameter (mass^2/distance^4 units)
-  <I>mu</I> value = artificial viscosity (mass/length/time units)
-  <I>p0</I> value = initial pressure in the shock equations (pressure units)
-  <I>v0</I> value = initial simulation cell volume in the shock equations (distance^3 units)  
-  <I>e0</I> value = initial total energy (energy units)
-  <I>tscale</I> value = reduction in initial temperature (unitless fraction between 0.0 and 1.0) 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all msst y 100.0 q 1.0e5 mu 1.0e5
-fix 2 all msst z 50.0 q 1.0e4 mu 1.0e4  v0 4.3419e+03 p0 3.7797e+03 e0 -9.72360e+02 tscale 0.01 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This command performs the Multi-Scale Shock Technique (MSST)
+      
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+            <a href="Section_commands.html#comm">Commands</a>
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+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-msst-command">
+<span id="index-0"></span><h1>fix msst command<a class="headerlink" href="#fix-msst-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID msst dir shockvel keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>msst = style name of this fix</li>
+<li>dir = <em>x</em> or <em>y</em> or <em>z</em></li>
+<li>shockvel = shock velocity (strictly positive, distance/time units)</li>
+<li>zero or more keyword value pairs may be appended</li>
+<li>keyword = <em>q</em> or <em>mu</em> or <em>p0</em> or <em>v0</em> or <em>e0</em> or <em>tscale</em></li>
+</ul>
+<pre class="literal-block">
+<em>q</em> value = cell mass-like parameter (mass^2/distance^4 units)
+  <em>mu</em> value = artificial viscosity (mass/length/time units)
+  <em>p0</em> value = initial pressure in the shock equations (pressure units)
+  <em>v0</em> value = initial simulation cell volume in the shock equations (distance^3 units)
+  <em>e0</em> value = initial total energy (energy units)
+  <em>tscale</em> value = reduction in initial temperature (unitless fraction between 0.0 and 1.0)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all msst y 100.0 q 1.0e5 mu 1.0e5
+fix 2 all msst z 50.0 q 1.0e4 mu 1.0e4  v0 4.3419e+03 p0 3.7797e+03 e0 -9.72360e+02 tscale 0.01
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command performs the Multi-Scale Shock Technique (MSST)
 integration to update positions and velocities each timestep to mimic
-a compressive shock wave passing over the system. See <A HREF = "#Reed">(Reed)</A>
+a compressive shock wave passing over the system. See <a class="reference internal" href="#reed"><span>(Reed)</span></a>
 for a detailed description of this method.  The MSST varies the cell
 volume and temperature in such a way as to restrain the system to the
 shock Hugoniot and the Rayleigh line. These restraints correspond to
 the macroscopic conservation laws dictated by a shock
-front. <I>shockvel</I> determines the steady shock velocity that will be
-simulated.
-</P>
-<P>To perform a simulation, choose a value of <I>q</I> that provides volume
+front. <em>shockvel</em> determines the steady shock velocity that will be
+simulated.</p>
+<p>To perform a simulation, choose a value of <em>q</em> that provides volume
 compression on the timescale of 100 fs to 1 ps.  If the volume is not
 compressing, either the shock speed is chosen to be below the material
-sound speed or <I>p0</I> has been chosen inaccurately.  Volume compression
-at the start can be sped up by using a non-zero value of <I>tscale</I>. Use
-the smallest value of <I>tscale</I> that results in compression.
-</P>
-<P>Under some special high-symmetry conditions, the pressure (volume)
+sound speed or <em>p0</em> has been chosen inaccurately.  Volume compression
+at the start can be sped up by using a non-zero value of <em>tscale</em>. Use
+the smallest value of <em>tscale</em> that results in compression.</p>
+<p>Under some special high-symmetry conditions, the pressure (volume)
 and/or temperature of the system may oscillate for many cycles even
-with an appropriate choice of mass-like parameter <I>q</I>. Such
+with an appropriate choice of mass-like parameter <em>q</em>. Such
 oscillations have physical significance in some cases.  The optional
-<I>mu</I> keyword adds an artificial viscosity that helps break the system
+<em>mu</em> keyword adds an artificial viscosity that helps break the system
 symmetry to equilibrate to the shock Hugoniot and Rayleigh line more
-rapidly in such cases.
-</P>
-<P><I>tscale</I> is a factor between 0 and 1 that determines what fraction of
+rapidly in such cases.</p>
+<p><em>tscale</em> is a factor between 0 and 1 that determines what fraction of
 thermal kinetic energy is converted to compressive strain kinetic
 energy at the start of the simulation.  Setting this parameter to a
 non-zero value may assist in compression at the start of simulations
-where it is slow to occur.
-</P>
-<P>If keywords <I>e0</I>, <I>p0</I>,or <I>v0</I> are not supplied, these quantities will
+where it is slow to occur.</p>
+<p>If keywords <em>e0</em>, <em>p0</em>,or <em>v0</em> are not supplied, these quantities will
 be calculated on the first step, after the energy specified by
-<I>tscale</I> is removed.  The value of <I>e0</I> is not used in the dynamical
-equations, but is used in calculating the deviation from the Hugoniot.
-</P>
-<P>Values of shockvel less than a critical value determined by the
+<em>tscale</em> is removed.  The value of <em>e0</em> is not used in the dynamical
+equations, but is used in calculating the deviation from the Hugoniot.</p>
+<p>Values of shockvel less than a critical value determined by the
 material response will not have compressive solutions. This will be
-reflected in lack of significant change of the volume in the MSST.
-</P>
-<P>For all pressure styles, the simulation box stays orthogonal in shape.
+reflected in lack of significant change of the volume in the MSST.</p>
+<p>For all pressure styles, the simulation box stays orthogonal in shape.
 Parrinello-Rahman boundary conditions (tilted box) are supported by
-LAMMPS, but are not implemented for MSST.
-</P>
-<P>This fix computes a temperature and pressure each timestep. To do
-this, the fix creates its own computes of style "temp" and "pressure",
-as if these commands had been issued:
-</P>
-<PRE>compute fix-ID_temp group-ID temp 
-compute fix-ID_press group-ID pressure fix-ID_temp 
-</PRE>
-<P>See the <A HREF = "compute_temp.html">compute temp</A> and <A HREF = "compute_pressure.html">compute
-pressure</A> commands for details.  Note that the
-IDs of the new computes are the fix-ID + underscore + "temp" or fix_ID
-+ underscore + "press".  The group for the new computes is "all".
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>This fix writes the state of all internal variables to <A HREF = "restart.html">binary restart
-files</A>.  See the <A HREF = "read_restart.html">read_restart</A> command
+LAMMPS, but are not implemented for MSST.</p>
+<p>This fix computes a temperature and pressure each timestep. To do
+this, the fix creates its own computes of style &#8220;temp&#8221; and &#8220;pressure&#8221;,
+as if these commands had been issued:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp group-ID temp
+compute fix-ID_press group-ID pressure fix-ID_temp
+</pre></div>
+</div>
+<p>See the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> and <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> commands for details.  Note that the
+IDs of the new computes are the fix-ID + underscore + &#8220;temp&#8221; or fix_ID
++ underscore + &#8220;press&#8221;.  The group for the new computes is &#8220;all&#8221;.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>This fix writes the state of all internal variables to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command
 for info on how to re-specify a fix in an input script that reads a
 restart file, so that the operation of the fix continues in an
-uninterrupted fashion.
-</P>
-<P>The progress of the MSST can be monitored by printing the global
-scalar and global vector quantities computed by the fix.
-</P>
-<P>The scalar is the cumulative energy change due to the fix. This is
+uninterrupted fashion.</p>
+<p>The progress of the MSST can be monitored by printing the global
+scalar and global vector quantities computed by the fix.</p>
+<p>The scalar is the cumulative energy change due to the fix. This is
 also the energy added to the potential energy by the
-<A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> command.  With this command, the
-thermo keyword <I>etotal</I> prints the conserved quantity of the MSST
+<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> command.  With this command, the
+thermo keyword <em>etotal</em> prints the conserved quantity of the MSST
 dynamic equations. This can be used to test if the MD timestep is
 sufficiently small for accurate integration of the dynamic
-equations. See also <A HREF = "thermo_style.html">thermo_style</A> command.
-</P>
-<P>The global vector contains four values in this order:
-</P>
-<P>[<I>dhugoniot</I>, <I>drayleigh</I>, <I>lagrangian_speed</I>, <I>lagrangian_position</I>]
-</P>
-<OL><LI><I>dhugoniot</I> is the departure from the Hugoniot (temperature units). 
-<LI><I>drayleigh</I> is the departure from the Rayleigh line (pressure units). 
-<LI><I>lagrangian_speed</I> is the laboratory-frame Lagrangian speed (particle velocity) of the computational cell (velocity units).
-<LI><I>lagrangian_position</I> is the computational cell position in the reference frame moving at the shock speed. This is usually a good estimate of distance of the computational cell behind the shock front. 
-</OL>
-<P>To print these quantities to the log file with descriptive column
-headers, the following LAMMPS commands are suggested:
-</P>
-<PRE>fix		 msst all msst z 
+equations. See also <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command.</p>
+<p>The global vector contains four values in this order:</p>
+<p>[<em>dhugoniot</em>, <em>drayleigh</em>, <em>lagrangian_speed</em>, <em>lagrangian_position</em>]</p>
+<ol class="arabic simple">
+<li><em>dhugoniot</em> is the departure from the Hugoniot (temperature units).</li>
+<li><em>drayleigh</em> is the departure from the Rayleigh line (pressure units).</li>
+<li><em>lagrangian_speed</em> is the laboratory-frame Lagrangian speed (particle velocity) of the computational cell (velocity units).</li>
+<li><em>lagrangian_position</em> is the computational cell position in the reference frame moving at the shock speed. This is usually a good estimate of distance of the computational cell behind the shock front.</li>
+</ol>
+<p>To print these quantities to the log file with descriptive column
+headers, the following LAMMPS commands are suggested:</p>
+<div class="highlight-python"><div class="highlight"><pre>fix           msst all msst z
 fix_modify       msst energy yes
 variable dhug    equal f_msst[1]
 variable dray    equal f_msst[2]
 variable lgr_vel equal f_msst[3]
 variable lgr_pos equal f_msst[4]
-thermo_style     custom step temp ke pe lz pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos f_msst 
-</PRE>
-<P>These fixes compute a global scalar and a global vector of 4
-quantities, which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  The scalar values calculated
-by this fix are "extensive"; the vector values are "intensive".
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix style is part of the SHOCK package.  It is only enabled if
-LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>All cell dimensions must be periodic. This fix can not be used with a
+thermo_style     custom step temp ke pe lz pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos f_msst
+</pre></div>
+</div>
+<p>These fixes compute a global scalar and a global vector of 4
+quantities, which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar values calculated
+by this fix are &#8220;extensive&#8221;; the vector values are &#8220;intensive&#8221;.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix style is part of the SHOCK package.  It is only enabled if
+LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>All cell dimensions must be periodic. This fix can not be used with a
 triclinic cell.  The MSST fix has been tested only for the group-ID
-all.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nphug.html">fix nphug</A>, <A HREF = "fix_deform.html">fix deform</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The keyword defaults are q = 10, mu = 0, tscale = 0.01. p0, v0, and e0
-are calculated on the first step.
-</P>
-<HR>
+all.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nphug.html"><em>fix nphug</em></a>, <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The keyword defaults are q = 10, mu = 0, tscale = 0.01. p0, v0, and e0
+are calculated on the first step.</p>
+<hr class="docutils" />
+<p id="reed"><strong>(Reed)</strong> Reed, Fried, and Joannopoulos, Phys. Rev. Lett., 90, 235503 (2003).</p>
+</div>
+</div>
 
-<A NAME = "Reed"></A>
 
-<P><B>(Reed)</B> Reed, Fried, and Joannopoulos, Phys. Rev. Lett., 90, 235503 (2003).
-</P>
-</HTML>
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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-
-
-<HR>
-
-<H3>fix neb command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID neb Kspring 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>neb = style name of this fix command
-<LI>Kspring = inter-replica spring constant (force/distance units) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 active neb 10.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Add inter-replica forces to atoms in the group for a multi-replica
-simulation run via the <A HREF = "neb.html">neb</A> command to perform a nudged
+      
+      <div class="wy-nav-content">
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+      
+    <li>fix neb command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-neb-command">
+<span id="index-0"></span><h1>fix neb command<a class="headerlink" href="#fix-neb-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID neb Kspring
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>neb = style name of this fix command</li>
+<li>Kspring = inter-replica spring constant (force/distance units)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 active neb 10.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Add inter-replica forces to atoms in the group for a multi-replica
+simulation run via the <a class="reference internal" href="neb.html"><em>neb</em></a> command to perform a nudged
 elastic band (NEB) calculation for transition state finding.  Hi-level
-explanations of NEB are given with the <A HREF = "neb.html">neb</A> command and in
-<A HREF = "Section_howto.html#howto_5">Section_howto 5</A> of the manual.  The fix
-neb command must be used with the "neb" command to define how
-inter-replica forces are computed.
-</P>
-<P>Only the N atoms in the fix group experience inter-replica forces.
+explanations of NEB are given with the <a class="reference internal" href="neb.html"><em>neb</em></a> command and in
+<a class="reference internal" href="Section_howto.html#howto-5"><span>Section_howto 5</span></a> of the manual.  The fix
+neb command must be used with the &#8220;neb&#8221; command to define how
+inter-replica forces are computed.</p>
+<p>Only the N atoms in the fix group experience inter-replica forces.
 Atoms in the two end-point replicas do not experience these forces,
 but those in intermediate replicas do.  During the initial stage of
 NEB, the 3N-length vector of interatomic forces Fi = -Grad(V) acting
 on the atoms of each intermediate replica I is altered, as described
-in the <A HREF = "#Henkelman1">(Henkelman1)</A> paper, to become:
-</P>
-<PRE>Fi = -Grad(V) + (Grad(V) dot That) That + Kspring (|Ri+i - Ri| - |Ri - Ri-1|) That 
-</PRE>
-<P>Ri are the atomic coordinates of replica I; Ri-1 and Ri+1 are the
+in the <a class="reference internal" href="neb.html#henkelman1"><span>(Henkelman1)</span></a> paper, to become:</p>
+<div class="highlight-python"><div class="highlight"><pre>Fi = -Grad(V) + (Grad(V) dot That) That + Kspring (|Ri+i - Ri| - |Ri - Ri-1|) That
+</pre></div>
+</div>
+<p>Ri are the atomic coordinates of replica I; Ri-1 and Ri+1 are the
 coordinates of its neighbor replicas.  That (t with a hat over it) is
-the unit "tangent" vector for replica I which is a function of Ri,
+the unit &#8220;tangent&#8221; vector for replica I which is a function of Ri,
 Ri-1, Ri+1, and the potential energy of the 3 replicas; it points
 roughly in the direction of (Ri+i - Ri-1); see the
-<A HREF = "#Henkelman1">(Henkelman1)</A> paper for details.
-</P>
-<P>The first two terms in the above equation are the component of the
+<a class="reference internal" href="neb.html#henkelman1"><span>(Henkelman1)</span></a> paper for details.</p>
+<p>The first two terms in the above equation are the component of the
 interatomic forces perpendicular to the tangent vector.  The last term
 is a spring force between replica I and its neighbors, parallel to the
-tangent vector direction with the specified spring constant <I>Kspring</I>.
-</P>
-<P>The effect of the first two terms is to push the atoms of each replica
+tangent vector direction with the specified spring constant <em>Kspring</em>.</p>
+<p>The effect of the first two terms is to push the atoms of each replica
 toward the minimum energy path (MEP) of conformational states that
 transition over the energy barrier.  The MEP for an energy barrier is
 defined as a sequence of 3N-dimensional states which cross the barrier
 at its saddle point, each of which has a potential energy gradient
-parallel to the MEP itself.
-</P>
-<P>The effect of the last term is to push each replica away from its two
+parallel to the MEP itself.</p>
+<p>The effect of the last term is to push each replica away from its two
 neighbors in a direction along the MEP, so that the final set of
-states are equidistant from each other.
-</P>
-<P>During the second stage of NEB, the forces on the N atoms in the
+states are equidistant from each other.</p>
+<p>During the second stage of NEB, the forces on the N atoms in the
 replica nearest the top of the energy barrier are altered so that it
 climbs to the top of the barrier and finds the saddle point.  The
 forces on atoms in this replica are described in the
-<A HREF = "#Henkelman2">(Henkelman2)</A> paper, and become:
-</P>
-<PRE>Fi = -Grad(V) + 2 (Grad(V) dot That) That 
-</PRE>
-<P>The inter-replica forces for the other replicas are unchanged from the
-first equation.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+<a class="reference internal" href="neb.html#henkelman2"><span>(Henkelman2)</span></a> paper, and become:</p>
+<div class="highlight-python"><div class="highlight"><pre>Fi = -Grad(V) + 2 (Grad(V) dot That) That
+</pre></div>
+</div>
+<p>The inter-replica forces for the other replicas are unchanged from the
+first equation.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-</P>
-<P>The forces due to this fix are imposed during an energy minimization,
-as invoked by the <A HREF = "minimize.html">minimize</A> command via the
-<A HREF = "neb.html">neb</A> command.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This command can only be used if LAMMPS was built with the REPLICA
-package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
-for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "neb.html">neb</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<A NAME = "Henkelman"></A>
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
+<p>The forces due to this fix are imposed during an energy minimization,
+as invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command via the
+<a class="reference internal" href="neb.html"><em>neb</em></a> command.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command can only be used if LAMMPS was built with the REPLICA
+package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
+for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="neb.html"><em>neb</em></a></p>
+<p><strong>Default:</strong> none</p>
+<p id="henkelman"><strong>(Henkelman1)</strong> Henkelman and Jonsson, J Chem Phys, 113, 9978-9985 (2000).</p>
+<p id="id1"><strong>(Henkelman2)</strong> Henkelman, Uberuaga, Jonsson, J Chem Phys, 113,
+9901-9904 (2000).</p>
+</div>
+</div>
 
-<P><B>(Henkelman1)</B> Henkelman and Jonsson, J Chem Phys, 113, 9978-9985 (2000).
-</P>
-<A NAME = "Henkelman"></A>
 
-<P><B>(Henkelman2)</B> Henkelman, Uberuaga, Jonsson, J Chem Phys, 113,
-9901-9904 (2000).
-</P>
-</HTML>
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diff --git a/doc/fix_nh.html b/doc/fix_nh.html
index 103fc7321e..87f7dc1d87 100644
--- a/doc/fix_nh.html
+++ b/doc/fix_nh.html
@@ -1,193 +1,306 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>fix nvt command 
-</H3>
-<H3>fix nvt/cuda command 
-</H3>
-<H3>fix nvt/omp command 
-</H3>
-<H3>fix npt command 
-</H3>
-<H3>fix npt/cuda command 
-</H3>
-<H3>fix npt/omp command 
-</H3>
-<H3>fix nph command 
-</H3>
-<H3>fix nph/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID style_name keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>style_name = <I>nvt</I> or <I>npt</I> or <I>nph</I> 
-
-<LI>one or more keyword/value pairs may be appended 
-
-<PRE>keyword = <I>temp</I> or <I>iso</I> or <I>aniso</I> or <I>tri</I> or <I>x</I> or <I>y</I> or <I>z</I> or <I>xy</I> or <I>yz</I> or <I>xz</I> or <I>couple</I> or <I>tchain</I> or <I>pchain</I> or <I>mtk</I> or <I>tloop</I> or <I>ploop</I> or <I>nreset</I> or <I>drag</I> or <I>dilate</I> or <I>scalexy</I> or <I>scaleyz</I> or <I>scalexz</I> or <I>flip</I> or <I>fixedpoint</I>
-  <I>temp</I> values = Tstart Tstop Tdamp
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix nvt command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-nvt-command">
+<span id="index-0"></span><h1>fix nvt command<a class="headerlink" href="#fix-nvt-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-nvt-cuda-command">
+<h1>fix nvt/cuda command<a class="headerlink" href="#fix-nvt-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-nvt-omp-command">
+<h1>fix nvt/omp command<a class="headerlink" href="#fix-nvt-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-npt-command">
+<h1>fix npt command<a class="headerlink" href="#fix-npt-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-npt-cuda-command">
+<h1>fix npt/cuda command<a class="headerlink" href="#fix-npt-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-npt-omp-command">
+<h1>fix npt/omp command<a class="headerlink" href="#fix-npt-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-nph-command">
+<h1>fix nph command<a class="headerlink" href="#fix-nph-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-nph-omp-command">
+<h1>fix nph/omp command<a class="headerlink" href="#fix-nph-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID style_name keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>style_name = <em>nvt</em> or <em>npt</em> or <em>nph</em></li>
+<li>one or more keyword/value pairs may be appended</li>
+</ul>
+<pre class="literal-block">
+keyword = <em>temp</em> or <em>iso</em> or <em>aniso</em> or <em>tri</em> or <em>x</em> or <em>y</em> or <em>z</em> or <em>xy</em> or <em>yz</em> or <em>xz</em> or <em>couple</em> or <em>tchain</em> or <em>pchain</em> or <em>mtk</em> or <em>tloop</em> or <em>ploop</em> or <em>nreset</em> or <em>drag</em> or <em>dilate</em> or <em>scalexy</em> or <em>scaleyz</em> or <em>scalexz</em> or <em>flip</em> or <em>fixedpoint</em>
+  <em>temp</em> values = Tstart Tstop Tdamp
     Tstart,Tstop = external temperature at start/end of run
     Tdamp = temperature damping parameter (time units)
-  <I>iso</I> or <I>aniso</I> or <I>tri</I> values = Pstart Pstop Pdamp
+  <em>iso</em> or <em>aniso</em> or <em>tri</em> values = Pstart Pstop Pdamp
     Pstart,Pstop = scalar external pressure at start/end of run (pressure units)
     Pdamp = pressure damping parameter (time units)
-  <I>x</I> or <I>y</I> or <I>z</I> or <I>xy</I> or <I>yz</I> or <I>xz</I> values = Pstart Pstop Pdamp
+  <em>x</em> or <em>y</em> or <em>z</em> or <em>xy</em> or <em>yz</em> or <em>xz</em> values = Pstart Pstop Pdamp
     Pstart,Pstop = external stress tensor component at start/end of run (pressure units)
     Pdamp = stress damping parameter (time units)
-  <I>couple</I> = <I>none</I> or <I>xyz</I> or <I>xy</I> or <I>yz</I> or <I>xz</I>
-  <I>tchain</I> value = N
+  <em>couple</em> = <em>none</em> or <em>xyz</em> or <em>xy</em> or <em>yz</em> or <em>xz</em>
+  <em>tchain</em> value = N
     N = length of thermostat chain (1 = single thermostat)
-  <I>pchain</I> values = N
+  <em>pchain</em> values = N
     N length of thermostat chain on barostat (0 = no thermostat)
-  <I>mtk</I> value = <I>yes</I> or <I>no</I> = add in MTK adjustment term or not
-  <I>tloop</I> value = M
+  <em>mtk</em> value = <em>yes</em> or <em>no</em> = add in MTK adjustment term or not
+  <em>tloop</em> value = M
     M = number of sub-cycles to perform on thermostat
-  <I>ploop</I> value = M
+  <em>ploop</em> value = M
     M = number of sub-cycles to perform on barostat thermostat
-  <I>nreset</I> value = reset reference cell every this many timesteps
-  <I>drag</I> value = Df
+  <em>nreset</em> value = reset reference cell every this many timesteps
+  <em>drag</em> value = Df
     Df = drag factor added to barostat/thermostat (0.0 = no drag)
-  <I>dilate</I> value = dilate-group-ID
+  <em>dilate</em> value = dilate-group-ID
     dilate-group-ID = only dilate atoms in this group due to barostat volume changes
-  <I>scalexy</I> value = <I>yes</I> or <I>no</I> = scale xy with ly
-  <I>scaleyz</I> value = <I>yes</I> or <I>no</I> = scale yz with lz
-  <I>scalexz</I> value = <I>yes</I> or <I>no</I> = scale xz with lz
-  <I>flip</I> value = <I>yes</I> or <I>no</I> = allow or disallow box flips when it becomes highly skewed
-  <I>fixedpoint</I> values = x y z
-    x,y,z = perform barostat dilation/contraction around this point (distance units) 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all nvt temp 300.0 300.0 100.0
+  <em>scalexy</em> value = <em>yes</em> or <em>no</em> = scale xy with ly
+  <em>scaleyz</em> value = <em>yes</em> or <em>no</em> = scale yz with lz
+  <em>scalexz</em> value = <em>yes</em> or <em>no</em> = scale xz with lz
+  <em>flip</em> value = <em>yes</em> or <em>no</em> = allow or disallow box flips when it becomes highly skewed
+  <em>fixedpoint</em> values = x y z
+    x,y,z = perform barostat dilation/contraction around this point (distance units)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all nvt temp 300.0 300.0 100.0
 fix 1 water npt temp 300.0 300.0 100.0 iso 0.0 0.0 1000.0
 fix 2 jello npt temp 300.0 300.0 100.0 tri 5.0 5.0 1000.0
-fix 2 ice nph x 1.0 1.0 0.5 y 2.0 2.0 0.5 z 3.0 3.0 0.5 yz 0.1 0.1 0.5 xz 0.2 0.2 0.5 xy 0.3 0.3 0.5 nreset 1000 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>These commands perform time integration on Nose-Hoover style
+fix 2 ice nph x 1.0 1.0 0.5 y 2.0 2.0 0.5 z 3.0 3.0 0.5 yz 0.1 0.1 0.5 xz 0.2 0.2 0.5 xy 0.3 0.3 0.5 nreset 1000
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>These commands perform time integration on Nose-Hoover style
 non-Hamiltonian equations of motion which are designed to generate
 positions and velocities sampled from the canonical (nvt),
 isothermal-isobaric (npt), and isenthalpic (nph) ensembles.  This
 updates the position and velocity for atoms in the group each
-timestep.
-</P>
-<P>The thermostatting and barostatting is achieved by adding some dynamic
+timestep.</p>
+<p>The thermostatting and barostatting is achieved by adding some dynamic
 variables which are coupled to the particle velocities
 (thermostatting) and simulation domain dimensions (barostatting).  In
 addition to basic thermostatting and barostatting, these fixes can
 also create a chain of thermostats coupled to the particle thermostat,
 and another chain of thermostats coupled to the barostat
 variables. The barostat can be coupled to the overall box volume, or
-to individual dimensions, including the <I>xy</I>, <I>xz</I> and <I>yz</I> tilt
+to individual dimensions, including the <em>xy</em>, <em>xz</em> and <em>yz</em> tilt
 dimensions. The external pressure of the barostat can be specified as
 either a scalar pressure (isobaric ensemble) or as components of a
 symmetric stress tensor (constant stress ensemble).  When used
 correctly, the time-averaged temperature and stress tensor of the
 particles will match the target values specified by Tstart/Tstop and
-Pstart/Pstop.
-</P>
-<P>The equations of motion used are those of Shinoda et al in
-<A HREF = "#Shinoda">(Shinoda)</A>, which combine the hydrostatic equations of
-Martyna, Tobias and Klein in <A HREF = "#Martyna">(Martyna)</A> with the strain
+Pstart/Pstop.</p>
+<p>The equations of motion used are those of Shinoda et al in
+<a class="reference internal" href="pair_sdk.html#shinoda"><span>(Shinoda)</span></a>, which combine the hydrostatic equations of
+Martyna, Tobias and Klein in <a class="reference internal" href="fix_rigid.html#martyna"><span>(Martyna)</span></a> with the strain
 energy proposed by Parrinello and Rahman in
-<A HREF = "#Parrinello">(Parrinello)</A>.  The time integration schemes closely
+<a class="reference internal" href="fix_nh_eff.html#parrinello"><span>(Parrinello)</span></a>.  The time integration schemes closely
 follow the time-reversible measure-preserving Verlet and rRESPA
-integrators derived by Tuckerman et al. in <A HREF = "#Tuckerman">(Tuckerman)</A>.
-</P>
-<HR>
-
-<P>The thermostat parameters for fix styles <I>nvt</I> and <I>npt</I> is specified
-using the <I>temp</I> keyword.  Other thermostat-related keywords are
-<I>tchain</I>, <I>tloop</I> and <I>drag</I>, which are discussed below.
-</P>
-<P>The thermostat is applied to only the translational degrees of freedom
+integrators derived by Tuckerman et al. in <a class="reference internal" href="run_style.html#tuckerman"><span>(Tuckerman)</span></a>.</p>
+<hr class="docutils" />
+<p>The thermostat parameters for fix styles <em>nvt</em> and <em>npt</em> is specified
+using the <em>temp</em> keyword.  Other thermostat-related keywords are
+<em>tchain</em>, <em>tloop</em> and <em>drag</em>, which are discussed below.</p>
+<p>The thermostat is applied to only the translational degrees of freedom
 for the particles.  The translational degrees of freedom can also have
 a bias velocity removed before thermostatting takes place; see the
 description below.  The desired temperature at each timestep is a
-ramped value during the run from <I>Tstart</I> to <I>Tstop</I>.  The <I>Tdamp</I>
+ramped value during the run from <em>Tstart</em> to <em>Tstop</em>.  The <em>Tdamp</em>
 parameter is specified in time units and determines how rapidly the
 temperature is relaxed.  For example, a value of 10.0 means to relax
 the temperature in a timespan of (roughly) 10 time units (e.g. tau or
-fmsec or psec - see the <A HREF = "units.html">units</A> command).  The atoms in the
+fmsec or psec - see the <a class="reference internal" href="units.html"><em>units</em></a> command).  The atoms in the
 fix group are the only ones whose velocities and positions are updated
-by the velocity/position update portion of the integration.
-</P>
-<P>IMPORTANT NOTE: A Nose-Hoover thermostat will not work well for
-arbitrary values of <I>Tdamp</I>.  If <I>Tdamp</I> is too small, the temperature
+by the velocity/position update portion of the integration.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">A Nose-Hoover thermostat will not work well for
+arbitrary values of <em>Tdamp</em>.  If <em>Tdamp</em> is too small, the temperature
 can fluctuate wildly; if it is too large, the temperature will take a
 very long time to equilibrate.  A good choice for many models is a
-<I>Tdamp</I> of around 100 timesteps.  Note that this is NOT the same as
-100 time units for most <A HREF = "units.html">units</A> settings.
-</P>
-<HR>
-
-<P>The barostat parameters for fix styles <I>npt</I> and <I>nph</I> is specified
-using one or more of the <I>iso</I>, <I>aniso</I>, <I>tri</I>, <I>x</I>, <I>y</I>, <I>z</I>, <I>xy</I>,
-<I>xz</I>, <I>yz</I>, and <I>couple</I> keywords.  These keywords give you the
+<em>Tdamp</em> of around 100 timesteps.  Note that this is NOT the same as
+100 time units for most <a class="reference internal" href="units.html"><em>units</em></a> settings.</p>
+</div>
+<hr class="docutils" />
+<p>The barostat parameters for fix styles <em>npt</em> and <em>nph</em> is specified
+using one or more of the <em>iso</em>, <em>aniso</em>, <em>tri</em>, <em>x</em>, <em>y</em>, <em>z</em>, <em>xy</em>,
+<em>xz</em>, <em>yz</em>, and <em>couple</em> keywords.  These keywords give you the
 ability to specify all 6 components of an external stress tensor, and
 to couple various of these components together so that the dimensions
 they represent are varied together during a constant-pressure
-simulation.
-</P>
-<P>Other barostat-related keywords are <I>pchain</I>, <I>mtk</I>, <I>ploop</I>,
-<I>nreset</I>, <I>drag</I>, and <I>dilate</I>, which are discussed below.
-</P>
-<P>Orthogonal simulation boxes have 3 adjustable dimensions (x,y,z).
+simulation.</p>
+<p>Other barostat-related keywords are <em>pchain</em>, <em>mtk</em>, <em>ploop</em>,
+<em>nreset</em>, <em>drag</em>, and <em>dilate</em>, which are discussed below.</p>
+<p>Orthogonal simulation boxes have 3 adjustable dimensions (x,y,z).
 Triclinic (non-orthogonal) simulation boxes have 6 adjustable
-dimensions (x,y,z,xy,xz,yz).  The <A HREF = "create_box.html">create_box</A>, <A HREF = "read_data.html">read
-data</A>, and <A HREF = "read_restart.html">read_restart</A> commands
+dimensions (x,y,z,xy,xz,yz).  The <a class="reference internal" href="create_box.html"><em>create_box</em></a>, <a class="reference internal" href="read_data.html"><em>read data</em></a>, and <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands
 specify whether the simulation box is orthogonal or non-orthogonal
-(triclinic) and explain the meaning of the xy,xz,yz tilt factors.
-</P>
-<P>The target pressures for each of the 6 components of the stress tensor
-can be specified independently via the <I>x</I>, <I>y</I>, <I>z</I>, <I>xy</I>, <I>xz</I>, <I>yz</I>
+(triclinic) and explain the meaning of the xy,xz,yz tilt factors.</p>
+<p>The target pressures for each of the 6 components of the stress tensor
+can be specified independently via the <em>x</em>, <em>y</em>, <em>z</em>, <em>xy</em>, <em>xz</em>, <em>yz</em>
 keywords, which correspond to the 6 simulation box dimensions.  For
 each component, the external pressure or tensor component at each
-timestep is a ramped value during the run from <I>Pstart</I> to <I>Pstop</I>.
+timestep is a ramped value during the run from <em>Pstart</em> to <em>Pstop</em>.
 If a target pressure is specified for a component, then the
 corresponding box dimension will change during a simulation.  For
-example, if the <I>y</I> keyword is used, the y-box length will change.  If
-the <I>xy</I> keyword is used, the xy tilt factor will change.  A box
+example, if the <em>y</em> keyword is used, the y-box length will change.  If
+the <em>xy</em> keyword is used, the xy tilt factor will change.  A box
 dimension will not change if that component is not specified, although
-you have the option to change that dimension via the <A HREF = "fix_deform.html">fix
-deform</A> command.
-</P>
-<P>Note that in order to use the <I>xy</I>, <I>xz</I>, or <I>yz</I> keywords, the
+you have the option to change that dimension via the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> command.</p>
+<p>Note that in order to use the <em>xy</em>, <em>xz</em>, or <em>yz</em> keywords, the
 simulation box must be triclinic, even if its initial tilt factors are
-0.0.
-</P>
-<P>For all barostat keywords, the <I>Pdamp</I> parameter operates like the
-<I>Tdamp</I> parameter, determining the time scale on which pressure is
+0.0.</p>
+<p>For all barostat keywords, the <em>Pdamp</em> parameter operates like the
+<em>Tdamp</em> parameter, determining the time scale on which pressure is
 relaxed.  For example, a value of 10.0 means to relax the pressure in
 a timespan of (roughly) 10 time units (e.g. tau or fmsec or psec - see
-the <A HREF = "units.html">units</A> command).
-</P>
-<P>IMPORTANT NOTE: A Nose-Hoover barostat will not work well for
-arbitrary values of <I>Pdamp</I>.  If <I>Pdamp</I> is too small, the pressure
+the <a class="reference internal" href="units.html"><em>units</em></a> command).</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">A Nose-Hoover barostat will not work well for
+arbitrary values of <em>Pdamp</em>.  If <em>Pdamp</em> is too small, the pressure
 and volume can fluctuate wildly; if it is too large, the pressure will
 take a very long time to equilibrate.  A good choice for many models
-is a <I>Pdamp</I> of around 1000 timesteps.  Note that this is NOT the same
-as 1000 time units for most <A HREF = "units.html">units</A> settings.
-</P>
-<P>Regardless of what atoms are in the fix group (the only atoms which
+is a <em>Pdamp</em> of around 1000 timesteps.  Note that this is NOT the same
+as 1000 time units for most <a class="reference internal" href="units.html"><em>units</em></a> settings.</p>
+</div>
+<p>Regardless of what atoms are in the fix group (the only atoms which
 are time integrated), a global pressure or stress tensor is computed
 for all atoms.  Similarly, when the size of the simulation box is
 changed, all atoms are re-scaled to new positions, unless the keyword
-<I>dilate</I> is specified with a <I>dilate-group-ID</I> for a group that
+<em>dilate</em> is specified with a <em>dilate-group-ID</em> for a group that
 represents a subset of the atoms.  This can be useful, for example, to
 leave the coordinates of atoms in a solid substrate unchanged and
 controlling the pressure of a surrounding fluid.  This option should
@@ -195,70 +308,64 @@ be used with care, since it can be unphysical to dilate some atoms and
 not others, because it can introduce large, instantaneous
 displacements between a pair of atoms (one dilated, one not) that are
 far from the dilation origin.  Also note that for atoms not in the fix
-group, a separate time integration fix like <A HREF = "fix_nve.html">fix nve</A> or
-<A HREF = "fix_nh.html">fix nvt</A> can be used on them, independent of whether they
-are dilated or not.
-</P>
-<HR>
-
-<P>The <I>couple</I> keyword allows two or three of the diagonal components of
-the pressure tensor to be "coupled" together.  The value specified
-with the keyword determines which are coupled.  For example, <I>xz</I>
-means the <I>Pxx</I> and <I>Pzz</I> components of the stress tensor are coupled.
-<I>Xyz</I> means all 3 diagonal components are coupled.  Coupling means two
+group, a separate time integration fix like <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> or
+<a class="reference internal" href=""><em>fix nvt</em></a> can be used on them, independent of whether they
+are dilated or not.</p>
+<hr class="docutils" />
+<p>The <em>couple</em> keyword allows two or three of the diagonal components of
+the pressure tensor to be &#8220;coupled&#8221; together.  The value specified
+with the keyword determines which are coupled.  For example, <em>xz</em>
+means the <em>Pxx</em> and <em>Pzz</em> components of the stress tensor are coupled.
+<em>Xyz</em> means all 3 diagonal components are coupled.  Coupling means two
 things: the instantaneous stress will be computed as an average of the
 corresponding diagonal components, and the coupled box dimensions will
 be changed together in lockstep, meaning coupled dimensions will be
 dilated or contracted by the same percentage every timestep.  The
-<I>Pstart</I>, <I>Pstop</I>, <I>Pdamp</I> parameters for any coupled dimensions must
-be identical.  <I>Couple xyz</I> can be used for a 2d simulation; the <I>z</I>
-dimension is simply ignored.
-</P>
-<HR>
-
-<P>The <I>iso</I>, <I>aniso</I>, and <I>tri</I> keywords are simply shortcuts that are
-equivalent to specifying several other keywords together.
-</P>
-<P>The keyword <I>iso</I> means couple all 3 diagonal components together when
+<em>Pstart</em>, <em>Pstop</em>, <em>Pdamp</em> parameters for any coupled dimensions must
+be identical.  <em>Couple xyz</em> can be used for a 2d simulation; the <em>z</em>
+dimension is simply ignored.</p>
+<hr class="docutils" />
+<p>The <em>iso</em>, <em>aniso</em>, and <em>tri</em> keywords are simply shortcuts that are
+equivalent to specifying several other keywords together.</p>
+<p>The keyword <em>iso</em> means couple all 3 diagonal components together when
 pressure is computed (hydrostatic pressure), and dilate/contract the
-dimensions together.  Using "iso Pstart Pstop Pdamp" is the same as
-specifying these 4 keywords:
-</P>
-<PRE>x Pstart Pstop Pdamp
+dimensions together.  Using &#8220;iso Pstart Pstop Pdamp&#8221; is the same as
+specifying these 4 keywords:</p>
+<div class="highlight-python"><div class="highlight"><pre>x Pstart Pstop Pdamp
 y Pstart Pstop Pdamp
 z Pstart Pstop Pdamp
-couple xyz 
-</PRE>
-<P>The keyword <I>aniso</I> means <I>x</I>, <I>y</I>, and <I>z</I> dimensions are controlled
-independently using the <I>Pxx</I>, <I>Pyy</I>, and <I>Pzz</I> components of the
+couple xyz
+</pre></div>
+</div>
+<p>The keyword <em>aniso</em> means <em>x</em>, <em>y</em>, and <em>z</em> dimensions are controlled
+independently using the <em>Pxx</em>, <em>Pyy</em>, and <em>Pzz</em> components of the
 stress tensor as the driving forces, and the specified scalar external
-pressure.  Using "aniso Pstart Pstop Pdamp" is the same as specifying
-these 4 keywords:
-</P>
-<PRE>x Pstart Pstop Pdamp
+pressure.  Using &#8220;aniso Pstart Pstop Pdamp&#8221; is the same as specifying
+these 4 keywords:</p>
+<div class="highlight-python"><div class="highlight"><pre>x Pstart Pstop Pdamp
 y Pstart Pstop Pdamp
 z Pstart Pstop Pdamp
-couple none 
-</PRE>
-<P>The keyword <I>tri</I> means <I>x</I>, <I>y</I>, <I>z</I>, <I>xy</I>, <I>xz</I>, and <I>yz</I> dimensions
+couple none
+</pre></div>
+</div>
+<p>The keyword <em>tri</em> means <em>x</em>, <em>y</em>, <em>z</em>, <em>xy</em>, <em>xz</em>, and <em>yz</em> dimensions
 are controlled independently using their individual stress components
 as the driving forces, and the specified scalar pressure as the
-external normal stress.  Using "tri Pstart Pstop Pdamp" is the same as
-specifying these 7 keywords:
-</P>
-<PRE>x Pstart Pstop Pdamp
+external normal stress.  Using &#8220;tri Pstart Pstop Pdamp&#8221; is the same as
+specifying these 7 keywords:</p>
+<div class="highlight-python"><div class="highlight"><pre>x Pstart Pstop Pdamp
 y Pstart Pstop Pdamp
 z Pstart Pstop Pdamp
 xy 0.0 0.0 Pdamp
 yz 0.0 0.0 Pdamp
 xz 0.0 0.0 Pdamp
-couple none 
-</PRE>
-<HR>
-
-<P>In some cases (e.g. for solids) the pressure (volume) and/or
+couple none
+</pre></div>
+</div>
+<hr class="docutils" />
+<p>In some cases (e.g. for solids) the pressure (volume) and/or
 temperature of the system can oscillate undesirably when a Nose/Hoover
-barostat and thermostat is applied.  The optional <I>drag</I> keyword will
+barostat and thermostat is applied.  The optional <em>drag</em> keyword will
 damp these oscillations, although it alters the Nose/Hoover equations.
 A value of 0.0 (no drag) leaves the Nose/Hoover formalism unchanged.
 A non-zero value adds a drag term; the larger the value specified, the
@@ -268,360 +375,370 @@ is working.  Typically a value between 0.2 to 2.0 is sufficient to
 damp oscillations after a few periods. Note that use of the drag
 keyword will interfere with energy conservation and will also change
 the distribution of positions and velocities so that they do not
-correspond to the nominal NVT, NPT, or NPH ensembles.
-</P>
-<P>An alternative way to control initial oscillations is to use chain
-thermostats. The keyword <I>tchain</I> determines the number of thermostats
+correspond to the nominal NVT, NPT, or NPH ensembles.</p>
+<p>An alternative way to control initial oscillations is to use chain
+thermostats. The keyword <em>tchain</em> determines the number of thermostats
 in the particle thermostat. A value of 1 corresponds to the original
-Nose-Hoover thermostat. The keyword <I>pchain</I> specifies the number of
+Nose-Hoover thermostat. The keyword <em>pchain</em> specifies the number of
 thermostats in the chain thermostatting the barostat degrees of
 freedom. A value of 0 corresponds to no thermostatting of the
-barostat variables.
-</P>
-<P>The <I>mtk</I> keyword controls whether or not the correction terms due to
+barostat variables.</p>
+<p>The <em>mtk</em> keyword controls whether or not the correction terms due to
 Martyna, Tuckerman, and Klein are included in the equations of motion
-<A HREF = "#Martyna">(Martyna)</A>.  Specifying <I>no</I> reproduces the original
+<a class="reference internal" href="fix_rigid.html#martyna"><span>(Martyna)</span></a>.  Specifying <em>no</em> reproduces the original
 Hoover barostat, whose volume probability distribution function
 differs from the true NPT and NPH ensembles by a factor of 1/V.  Hence
-using <I>yes</I> is more correct, but in many cases the difference is
-negligible.
-</P>
-<P>The keyword <I>tloop</I> can be used to improve the accuracy of integration
+using <em>yes</em> is more correct, but in many cases the difference is
+negligible.</p>
+<p>The keyword <em>tloop</em> can be used to improve the accuracy of integration
 scheme at little extra cost.  The initial and final updates of the
-thermostat variables are broken up into <I>tloop</I> substeps, each of
-length <I>dt</I>/<I>tloop</I>. This corresponds to using a first-order
-Suzuki-Yoshida scheme <A HREF = "#Tuckerman2006">(Tuckerman2006)</A>.  The keyword
-<I>ploop</I> does the same thing for the barostat thermostat.
-</P>
-<P>The keyword <I>nreset</I> controls how often the reference dimensions used
+thermostat variables are broken up into <em>tloop</em> substeps, each of
+length <em>dt</em>/<em>tloop</em>. This corresponds to using a first-order
+Suzuki-Yoshida scheme <span class="xref std std-ref">(Tuckerman2006)</span>.  The keyword
+<em>ploop</em> does the same thing for the barostat thermostat.</p>
+<p>The keyword <em>nreset</em> controls how often the reference dimensions used
 to define the strain energy are reset.  If this keyword is not used,
 or is given a value of zero, then the reference dimensions are set to
 those of the initial simulation domain and are never changed. If the
 simulation domain changes significantly during the simulation, then
 the final average pressure tensor will differ significantly from the
-specified values of the external stress tensor.  A value of <I>nstep</I>
-means that every <I>nstep</I> timesteps, the reference dimensions are set
-to those of the current simulation domain.
-</P>
-<P>The <I>scaleyz</I>, <I>scalexz</I>, and <I>scalexy</I> keywords control whether or
+specified values of the external stress tensor.  A value of <em>nstep</em>
+means that every <em>nstep</em> timesteps, the reference dimensions are set
+to those of the current simulation domain.</p>
+<p>The <em>scaleyz</em>, <em>scalexz</em>, and <em>scalexy</em> keywords control whether or
 not the corresponding tilt factors are scaled with the associated box
 dimensions when barostatting triclinic periodic cells.  The default
-values <I>yes</I> will turn on scaling, which corresponds to adjusting the
+values <em>yes</em> will turn on scaling, which corresponds to adjusting the
 linear dimensions of the cell while preserving its shape.  Choosing
-<I>no</I> ensures that the tilt factors are not scaled with the box
+<em>no</em> ensures that the tilt factors are not scaled with the box
 dimensions. See below for restrictions and default values in different
 situations. In older versions of LAMMPS, scaling of tilt factors was
 not performed. The old behavior can be recovered by setting all three
-scale keywords to <I>no</I>.
-</P>
-<P>The <I>flip</I> keyword allows the tilt factors for a triclinic box to
+scale keywords to <em>no</em>.</p>
+<p>The <em>flip</em> keyword allows the tilt factors for a triclinic box to
 exceed half the distance of the parallel box length, as discussed
-below.  If the <I>flip</I> value is set to <I>yes</I>, the bound is enforced by
-flipping the box when it is exceeded.  If the <I>flip</I> value is set to
-<I>no</I>, the tilt will continue to change without flipping.  Note that if
+below.  If the <em>flip</em> value is set to <em>yes</em>, the bound is enforced by
+flipping the box when it is exceeded.  If the <em>flip</em> value is set to
+<em>no</em>, the tilt will continue to change without flipping.  Note that if
 applied stress induces large deformations (e.g. in a liquid), this
 means the box shape can tilt dramatically and LAMMPS will run less
 efficiently, due to the large volume of communication needed to
-acquire ghost atoms around a processor's irregular-shaped sub-domain.
+acquire ghost atoms around a processor&#8217;s irregular-shaped sub-domain.
 For extreme values of tilt, LAMMPS may also lose atoms and generate an
-error.
-</P>
-<P>The <I>fixedpoint</I> keyword specifies the fixed point for barostat volume
+error.</p>
+<p>The <em>fixedpoint</em> keyword specifies the fixed point for barostat volume
 changes. By default, it is the center of the box.  Whatever point is
 chosen will not move during the simulation.  For example, if the lower
 periodic boundaries pass through (0,0,0), and this point is provided
-to <I>fixedpoint</I>, then the lower periodic boundaries will remain at
+to <em>fixedpoint</em>, then the lower periodic boundaries will remain at
 (0,0,0), while the upper periodic boundaries will move twice as
 far. In all cases, the particle trajectories are unaffected by the
 chosen value, except for a time-dependent constant translation of
-positions.
-</P>
-<HR>
-
-<P>IMPORTANT NOTE: Using a barostat coupled to tilt dimensions <I>xy</I>,
-<I>xz</I>, <I>yz</I> can sometimes result in arbitrarily large values of the
+positions.</p>
+<hr class="docutils" />
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Using a barostat coupled to tilt dimensions <em>xy</em>,
+<em>xz</em>, <em>yz</em> can sometimes result in arbitrarily large values of the
 tilt dimensions, i.e. a dramatically deformed simulation box.  LAMMPS
 allows the tilt factors to grow a small amount beyond the normal limit
 of half the box length (0.6 times the box length), and then performs a
-box "flip" to an equivalent periodic cell.  See the discussion of the
-<I>flip</I> keyword above, to allow this bound to be exceeded, if desired.
-</P>
-<P>The flip operation is described in more detail in the doc page for
-<A HREF = "fix_deform.html">fix deform</A>.  Both the barostat dynamics and the atom
+box &#8220;flip&#8221; to an equivalent periodic cell.  See the discussion of the
+<em>flip</em> keyword above, to allow this bound to be exceeded, if desired.</p>
+</div>
+<p>The flip operation is described in more detail in the doc page for
+<a class="reference internal" href="fix_deform.html"><em>fix deform</em></a>.  Both the barostat dynamics and the atom
 trajectories are unaffected by this operation.  However, if a tilt
 factor is incremented by a large amount (1.5 times the box length) on
 a single timestep, LAMMPS can not accomodate this event and will
 terminate the simulation with an error. This error typically indicates
 that there is something badly wrong with how the simulation was
-constructed, such as specifying values of <I>Pstart</I> that are too far
+constructed, such as specifying values of <em>Pstart</em> that are too far
 from the current stress value, or specifying a timestep that is too
 large. Triclinic barostatting should be used with care. This also is
 true for other barostat styles, although they tend to be more
 forgiving of insults. In particular, it is important to recognize that
 equilibrium liquids can not support a shear stress and that
 equilibrium solids can not support shear stresses that exceed the
-yield stress.
-</P>
-<P>One exception to this rule is if the 1st dimension in the tilt factor
+yield stress.</p>
+<p>One exception to this rule is if the 1st dimension in the tilt factor
 (x for xy) is non-periodic.  In that case, the limits on the tilt
 factor are not enforced, since flipping the box in that dimension does
 not change the atom positions due to non-periodicity.  In this mode,
 if you tilt the system to extreme angles, the simulation will simply
-become inefficient due to the highly skewed simulation box.
-</P>
-<P>IMPORTANT NOTE: Unlike the <A HREF = "fix_temp_berendsen.html">fix
-temp/berendsen</A> command which performs
+become inefficient due to the highly skewed simulation box.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Unlike the <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a> command which performs
 thermostatting but NO time integration, these fixes perform
 thermostatting/barostatting AND time integration.  Thus you should not
-use any other time integration fix, such as <A HREF = "fix_nve.html">fix nve</A> on
+use any other time integration fix, such as <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> on
 atoms to which this fix is applied.  Likewise, fix nvt and fix npt
 should not normally be used on atoms that also have their temperature
-controlled by another fix - e.g. by <A HREF = "fix_nh.html">fix langevin</A> or <A HREF = "fix_temp_rescale.html">fix
-temp/rescale</A> commands.
-</P>
-<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
+controlled by another fix - e.g. by <a class="reference internal" href=""><em>fix langevin</em></a> or <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a> commands.</p>
+</div>
+<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting and barostatting.
-</P>
-<HR>
-
-<P>These fixes compute a temperature and pressure each timestep.  To do
-this, the fix creates its own computes of style "temp" and "pressure",
-as if one of these two sets of commands had been issued:
-</P>
-<PRE>compute fix-ID_temp group-ID temp
-compute fix-ID_press group-ID pressure fix-ID_temp 
-</PRE>
-<PRE>compute fix-ID_temp all temp
-compute fix-ID_press all pressure fix-ID_temp 
-</PRE>
-<P>See the <A HREF = "compute_temp.html">compute temp</A> and <A HREF = "compute_pressure.html">compute
-pressure</A> commands for details.  Note that the
-IDs of the new computes are the fix-ID + underscore + "temp" or fix_ID
-+ underscore + "press".  For fix nvt, the group for the new computes
+thermostatting and barostatting.</p>
+<hr class="docutils" />
+<p>These fixes compute a temperature and pressure each timestep.  To do
+this, the fix creates its own computes of style &#8220;temp&#8221; and &#8220;pressure&#8221;,
+as if one of these two sets of commands had been issued:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp group-ID temp
+compute fix-ID_press group-ID pressure fix-ID_temp
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp all temp
+compute fix-ID_press all pressure fix-ID_temp
+</pre></div>
+</div>
+<p>See the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> and <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> commands for details.  Note that the
+IDs of the new computes are the fix-ID + underscore + &#8220;temp&#8221; or fix_ID
++ underscore + &#8220;press&#8221;.  For fix nvt, the group for the new computes
 is the same as the fix group.  For fix nph and fix npt, the group for
-the new computes is "all" since pressure is computed for the entire
-system.
-</P>
-<P>Note that these are NOT the computes used by thermodynamic output (see
-the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>
-and <I>thermo_press</I>.  This means you can change the attributes of this
-fix's temperature or pressure via the
-<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
-or pressure during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
-custom</A> command using the appropriate compute-ID.
-It also means that changing attributes of <I>thermo_temp</I> or
-<I>thermo_press</I> will have no effect on this fix.
-</P>
-<P>Like other fixes that perform thermostatting, fix nvt and fix npt can
-be used with <A HREF = "compute.html">compute commands</A> that calculate a
-temperature after removing a "bias" from the atom velocities.
+the new computes is &#8220;all&#8221; since pressure is computed for the entire
+system.</p>
+<p>Note that these are NOT the computes used by thermodynamic output (see
+the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>
+and <em>thermo_press</em>.  This means you can change the attributes of this
+fix&#8217;s temperature or pressure via the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
+or pressure during thermodynamic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
+It also means that changing attributes of <em>thermo_temp</em> or
+<em>thermo_press</em> will have no effect on this fix.</p>
+<p>Like other fixes that perform thermostatting, fix nvt and fix npt can
+be used with <a class="reference internal" href="compute.html"><em>compute commands</em></a> that calculate a
+temperature after removing a &#8220;bias&#8221; from the atom velocities.
 E.g. removing the center-of-mass velocity from a group of atoms or
 only calculating temperature on the x-component of velocity or only
 calculating temperature for atoms in a geometric region.  This is not
-done by default, but only if the <A HREF = "fix_modify.html">fix_modify</A> command
+done by default, but only if the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command
 is used to assign a temperature compute to this fix that includes such
-a bias term.  See the doc pages for individual <A HREF = "compute.html">compute
-commands</A> to determine which ones include a bias.  In
+a bias term.  See the doc pages for individual <a class="reference internal" href="compute.html"><em>compute commands</em></a> to determine which ones include a bias.  In
 this case, the thermostat works in the following manner: the current
 temperature is calculated taking the bias into account, bias is
 removed from each atom, thermostatting is performed on the remaining
-thermal degrees of freedom, and the bias is added back in.
-</P>
-<HR>
-
-<P>These fixes can be used with either the <I>verlet</I> or <I>respa</I> 
-<A HREF = "run_style.html">integrators</A>. When using one of the barostat fixes
-with <I>respa</I>, LAMMPS uses an integrator constructed
+thermal degrees of freedom, and the bias is added back in.</p>
+<hr class="docutils" />
+<p>These fixes can be used with either the <em>verlet</em> or <em>respa</em>
+<a class="reference internal" href="run_style.html"><em>integrators</em></a>. When using one of the barostat fixes
+with <em>respa</em>, LAMMPS uses an integrator constructed
 according to the following factorization of the Liouville propagator
-(for two rRESPA levels):
-</P>
-<CENTER><IMG SRC = "Eqs/fix_nh1.jpg">
-</CENTER>
-<P>This factorization differs somewhat from that of Tuckerman et al., in that
+(for two rRESPA levels):</p>
+<img alt="_images/fix_nh1.jpg" class="align-center" src="_images/fix_nh1.jpg" />
+<p>This factorization differs somewhat from that of Tuckerman et al., in that
 the barostat is only updated at the outermost rRESPA level, whereas
-Tuckerman's factorization requires splitting the pressure into pieces
+Tuckerman&#8217;s factorization requires splitting the pressure into pieces
 corresponding to the forces computed at each rRESPA level. In theory, the
 latter method will exhibit better numerical stability. In practice,
-because Pdamp is normally chosen to be a large multiple of the 
-outermost rRESPA timestep, the barostat dynamics are not the 
-limiting factor for numerical stability. Both 
-factorizations are time-reversible and can be shown to preserve the phase 
-space measure of the underlying non-Hamiltonian equations of motion.
-</P>
-<HR>
-
-<P>The fix npt and fix nph commands can be used with rigid bodies or
+because Pdamp is normally chosen to be a large multiple of the
+outermost rRESPA timestep, the barostat dynamics are not the
+limiting factor for numerical stability. Both
+factorizations are time-reversible and can be shown to preserve the phase
+space measure of the underlying non-Hamiltonian equations of motion.</p>
+<hr class="docutils" />
+<p>The fix npt and fix nph commands can be used with rigid bodies or
 mixtures of rigid bodies and non-rigid particles (e.g. solvent).  But
-there are also <A HREF = "fix_rigid.html">fix rigid/npt</A> and <A HREF = "fix_rigid.html">fix
-rigid/nph</A> commands, which are typically a more natural
+there are also <a class="reference internal" href="fix_rigid.html"><em>fix rigid/npt</em></a> and <a class="reference internal" href="fix_rigid.html"><em>fix rigid/nph</em></a> commands, which are typically a more natural
 choice.  See the doc page for those commands for more discussion of
-the various ways to do this.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+the various ways to do this.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>These fixes writes the state of all the thermostat and barostat
-variables to <A HREF = "restart.html">binary restart files</A>.  See the
-<A HREF = "read_restart.html">read_restart</A> command for info on how to re-specify
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>These fixes writes the state of all the thermostat and barostat
+variables to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  See the
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for info on how to re-specify
 a fix in an input script that reads a restart file, so that the
-operation of the fix continues in an uninterrupted fashion.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> and <I>press</I> options are
+operation of the fix continues in an uninterrupted fashion.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> and <em>press</em> options are
 supported by these fixes.  You can use them to assign a
-<A HREF = "compute.html">compute</A> you have defined to this fix which will be used
+<a class="reference internal" href="compute.html"><em>compute</em></a> you have defined to this fix which will be used
 in its thermostatting or barostatting procedure, as described above.
 If you do this, note that the kinetic energy derived from the compute
 temperature should be consistent with the virial term computed using
 all atoms for the pressure.  LAMMPS will warn you if you choose to
-compute temperature on a subset of atoms.
-</P>
-<P>IMPORTANT NOTE: If both the <I>temp</I> and <I>press</I> keywords are used in a
+compute temperature on a subset of atoms.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If both the <em>temp</em> and <em>press</em> keywords are used in a
 single thermo_modify command (or in two separate commands), then the
 order in which the keywords are specified is important.  Note that a
-<A HREF = "compute_pressure.html">pressure compute</A> defines its own temperature
-compute as an argument when it is specified.  The <I>temp</I> keyword will
+<a class="reference internal" href="compute_pressure.html"><em>pressure compute</em></a> defines its own temperature
+compute as an argument when it is specified.  The <em>temp</em> keyword will
 override this (for the pressure compute being used by fix npt), but
-only if the <I>temp</I> keyword comes after the <I>press</I> keyword.  If the
-<I>temp</I> keyword comes before the <I>press</I> keyword, then the new pressure
-compute specified by the <I>press</I> keyword will be unaffected by the
-<I>temp</I> setting.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by these
+only if the <em>temp</em> keyword comes after the <em>press</em> keyword.  If the
+<em>temp</em> keyword comes before the <em>press</em> keyword, then the new pressure
+compute specified by the <em>press</em> keyword will be unaffected by the
+<em>temp</em> setting.</p>
+</div>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by these
 fixes to add the energy change induced by Nose/Hoover thermostatting
-and barostatting to the system's potential energy as part of
-<A HREF = "thermo_style.html">thermodynamic output</A>.
-</P>
-<P>These fixes compute a global scalar and a global vector of quantities,
-which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  The scalar value calculated by
-these fixes is "extensive"; the vector values are "intensive".
-</P>
-<P>The scalar is the cumulative energy change due to the fix.
-</P>
-<P>The vector stores internal Nose/Hoover thermostat and barostat
+and barostatting to the system&#8217;s potential energy as part of
+<a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
+<p>These fixes compute a global scalar and a global vector of quantities,
+which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar value calculated by
+these fixes is &#8220;extensive&#8221;; the vector values are &#8220;intensive&#8221;.</p>
+<p>The scalar is the cumulative energy change due to the fix.</p>
+<p>The vector stores internal Nose/Hoover thermostat and barostat
 variables.  The number and meaning of the vector values depends on
-which fix is used and the settings for keywords <I>tchain</I> and <I>pchain</I>,
+which fix is used and the settings for keywords <em>tchain</em> and <em>pchain</em>,
 which specify the number of Nose/Hoover chains for the thermostat and
-barostat.  If no thermostatting is done, then <I>tchain</I> is 0.  If no
-barostatting is done, then <I>pchain</I> is 0.  In the following list,
-"ndof" is 0, 1, 3, or 6, and is the number of degrees of freedom in
+barostat.  If no thermostatting is done, then <em>tchain</em> is 0.  If no
+barostatting is done, then <em>pchain</em> is 0.  In the following list,
+&#8220;ndof&#8221; is 0, 1, 3, or 6, and is the number of degrees of freedom in
 the barostat.  Its value is 0 if no barostat is used, else its value
 is 6 if any off-diagonal stress tensor component is barostatted, else
-its value is 1 if <I>couple xyz</I> is used or <I>couple xy</I> for a 2d
-simulation, otherwise its value is 3.
-</P>
-<P>The order of values in the global vector and their meaning is as
+its value is 1 if <em>couple xyz</em> is used or <em>couple xy</em> for a 2d
+simulation, otherwise its value is 3.</p>
+<p>The order of values in the global vector and their meaning is as
 follows.  The notation means there are tchain values for eta, followed
-by tchain for eta_dot, followed by ndof for omega, etc:
-</P>
-<UL><LI>eta[tchain] = particle thermostat displacements (unitless)
-<LI>eta_dot[tchain] = particle thermostat velocities (1/time units)
-<LI>omega[ndof] = barostat displacements (unitless)
-<LI>omega_dot[ndof] = barostat velocities (1/time units)
-<LI>etap[pchain] = barostat thermostat displacements (unitless)
-<LI>etap_dot[pchain] = barostat thermostat velocities (1/time units)
-<LI>PE_eta[tchain] = potential energy of each particle thermostat displacement (energy units)
-<LI>KE_eta_dot[tchain] = kinetic energy of each particle thermostat velocity (energy units)
-<LI>PE_omega[ndof] = potential energy of each barostat displacement (energy units)
-<LI>KE_omega_dot[ndof] = kinetic energy of each barostat velocity (energy units)
-<LI>PE_etap[pchain] = potential energy of each barostat thermostat displacement (energy units)
-<LI>KE_etap_dot[pchain] = kinetic energy of each barostat thermostat velocity (energy units)
-<LI>PE_strain[1] = scalar strain energy (energy units) 
-</UL>
-<P>These fixes can ramp their external temperature and pressure over
-multiple runs, using the <I>start</I> and <I>stop</I> keywords of the
-<A HREF = "run.html">run</A> command.  See the <A HREF = "run.html">run</A> command for details of
-how to do this.
-</P>
-<P>These fixes are not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P><I>X</I>, <I>y</I>, <I>z</I> cannot be barostatted if the associated dimension is not
-periodic.  <I>Xy</I>, <I>xz</I>, and <I>yz</I> can only be barostatted if the
+by tchain for eta_dot, followed by ndof for omega, etc:</p>
+<ul class="simple">
+<li>eta[tchain] = particle thermostat displacements (unitless)</li>
+<li>eta_dot[tchain] = particle thermostat velocities (1/time units)</li>
+<li>omega[ndof] = barostat displacements (unitless)</li>
+<li>omega_dot[ndof] = barostat velocities (1/time units)</li>
+<li>etap[pchain] = barostat thermostat displacements (unitless)</li>
+<li>etap_dot[pchain] = barostat thermostat velocities (1/time units)</li>
+<li>PE_eta[tchain] = potential energy of each particle thermostat displacement (energy units)</li>
+<li>KE_eta_dot[tchain] = kinetic energy of each particle thermostat velocity (energy units)</li>
+<li>PE_omega[ndof] = potential energy of each barostat displacement (energy units)</li>
+<li>KE_omega_dot[ndof] = kinetic energy of each barostat velocity (energy units)</li>
+<li>PE_etap[pchain] = potential energy of each barostat thermostat displacement (energy units)</li>
+<li>KE_etap_dot[pchain] = kinetic energy of each barostat thermostat velocity (energy units)</li>
+<li>PE_strain[1] = scalar strain energy (energy units)</li>
+</ul>
+<p>These fixes can ramp their external temperature and pressure over
+multiple runs, using the <em>start</em> and <em>stop</em> keywords of the
+<a class="reference internal" href="run.html"><em>run</em></a> command.  See the <a class="reference internal" href="run.html"><em>run</em></a> command for details of
+how to do this.</p>
+<p>These fixes are not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p><em>X</em>, <em>y</em>, <em>z</em> cannot be barostatted if the associated dimension is not
+periodic.  <em>Xy</em>, <em>xz</em>, and <em>yz</em> can only be barostatted if the
 simulation domain is triclinic and the 2nd dimension in the keyword
-(<I>y</I> dimension in <I>xy</I>) is periodic.  <I>Z</I>, <I>xz</I>, and <I>yz</I>, cannot be
-barostatted for 2D simulations.  The <A HREF = "create_box.html">create_box</A>,
-<A HREF = "read_data.html">read data</A>, and <A HREF = "read_restart.html">read_restart</A>
+(<em>y</em> dimension in <em>xy</em>) is periodic.  <em>Z</em>, <em>xz</em>, and <em>yz</em>, cannot be
+barostatted for 2D simulations.  The <a class="reference internal" href="create_box.html"><em>create_box</em></a>,
+<a class="reference internal" href="read_data.html"><em>read data</em></a>, and <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
 commands specify whether the simulation box is orthogonal or
 non-orthogonal (triclinic) and explain the meaning of the xy,xz,yz
-tilt factors.
-</P>
-<P>For the <I>temp</I> keyword, the final Tstop cannot be 0.0 since it would
+tilt factors.</p>
+<p>For the <em>temp</em> keyword, the final Tstop cannot be 0.0 since it would
 make the external T = 0.0 at some timestep during the simulation which
-is not allowed in the Nose/Hoover formulation.
-</P>
-<P>The <I>scaleyz yes</I> and <I>scalexz yes</I> keyword/value pairs can not be used
-for 2D simulations. <I>scaleyz yes</I>, <I>scalexz yes</I>, and <I>scalexy yes</I> options
+is not allowed in the Nose/Hoover formulation.</p>
+<p>The <em>scaleyz yes</em> and <em>scalexz yes</em> keyword/value pairs can not be used
+for 2D simulations. <em>scaleyz yes</em>, <em>scalexz yes</em>, and <em>scalexy yes</em> options
 can only be used if the 2nd dimension in the keyword is periodic,
 and if the tilt factor is not coupled to the barostat via keywords
-<I>tri</I>, <I>yz</I>, <I>xz</I>, and <I>xy</I>.
-</P>
-<P>These fixes can be used with dynamic groups as defined by the
-<A HREF = "group.html">group</A> command.  Likewise they can be used with groups to
+<em>tri</em>, <em>yz</em>, <em>xz</em>, and <em>xy</em>.</p>
+<p>These fixes can be used with dynamic groups as defined by the
+<a class="reference internal" href="group.html"><em>group</em></a> command.  Likewise they can be used with groups to
 which atoms are added or deleted over time, e.g. a deposition
 simulation.  However, the conservation properties of the thermostat
 and barostat are defined for systems with a static set of atoms.  You
 may observe odd behavior if the atoms in a group vary dramatically
-over time or the atom count becomes very small.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_modify.html">fix_modify</A>,
-<A HREF = "run_style.html">run_style</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The keyword defaults are tchain = 3, pchain = 3, mtk = yes, tloop =
+over time or the atom count becomes very small.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a>,
+<a class="reference internal" href="run_style.html"><em>run_style</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The keyword defaults are tchain = 3, pchain = 3, mtk = yes, tloop =
 ploop = 1, nreset = 0, drag = 0.0, dilate = all, couple = none,
-scaleyz = scalexz = scalexy = yes if periodic in 2nd dimension and 
-not coupled to barostat, otherwise no.
-</P>
-<HR>
+scaleyz = scalexz = scalexy = yes if periodic in 2nd dimension and
+not coupled to barostat, otherwise no.</p>
+<hr class="docutils" />
+<p id="martyna"><strong>(Martyna)</strong> Martyna, Tobias and Klein, J Chem Phys, 101, 4177 (1994).</p>
+<p id="parrinello"><strong>(Parrinello)</strong> Parrinello and Rahman, J Appl Phys, 52, 7182 (1981).</p>
+<p id="tuckerman"><strong>(Tuckerman)</strong> Tuckerman, Alejandre, Lopez-Rendon, Jochim, and
+Martyna, J Phys A: Math Gen, 39, 5629 (2006).</p>
+<p id="shinoda"><strong>(Shinoda)</strong> Shinoda, Shiga, and Mikami, Phys Rev B, 69, 134103 (2004).</p>
+</div>
+</div>
 
-<A NAME = "Martyna"></A>
 
-<P><B>(Martyna)</B> Martyna, Tobias and Klein, J Chem Phys, 101, 4177 (1994).
-</P>
-<A NAME = "Parrinello"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Parrinello)</B> Parrinello and Rahman, J Appl Phys, 52, 7182 (1981).
-</P>
-<A NAME = "Tuckerman"></A>
+  <hr/>
 
-<P><B>(Tuckerman)</B> Tuckerman, Alejandre, Lopez-Rendon, Jochim, and
-Martyna, J Phys A: Math Gen, 39, 5629 (2006).
-</P>
-<A NAME = "Shinoda"></A>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
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+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
 
-<P><B>(Shinoda)</B> Shinoda, Shiga, and Mikami, Phys Rev B, 69, 134103 (2004).
-</P>
-</HTML>
+</footer>
+
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diff --git a/doc/fix_nh_eff.html b/doc/fix_nh_eff.html
index 7d159b4bd6..ab1e4995fa 100644
--- a/doc/fix_nh_eff.html
+++ b/doc/fix_nh_eff.html
@@ -1,63 +1,183 @@
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-
-
-<HR>
-
-<H3>fix nvt/eff command 
-</H3>
-<H3>fix npt/eff command 
-</H3>
-<H3>fix nph/eff command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID style_name keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>style_name = <I>nvt/eff</I> or <I>npt/eff</I> or <I>nph/eff</I> 
-
-<PRE>one or more keyword value pairs may be appended
-keyword = <I>temp</I> or <I>iso</I> or <I>aniso</I> or <I>tri</I> or <I>x</I> or <I>y</I> or <I>z</I> or <I>xy</I> or <I>yz</I> or <I>xz</I> or <I>couple</I> or <I>tchain</I> or <I>pchain</I> or <I>mtk</I> or <I>tloop</I> or <I>ploop</I> or <I>nreset</I> or <I>drag</I> or <I>dilate</I>
-  <I>temp</I> values = Tstart Tstop Tdamp
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
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+    <li>fix nvt/eff command</li>
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+        
+          
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+            <a href="Section_commands.html#comm">Commands</a>
+        
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+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-nvt-eff-command">
+<span id="index-0"></span><h1>fix nvt/eff command<a class="headerlink" href="#fix-nvt-eff-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-npt-eff-command">
+<h1>fix npt/eff command<a class="headerlink" href="#fix-npt-eff-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-nph-eff-command">
+<h1>fix nph/eff command<a class="headerlink" href="#fix-nph-eff-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID style_name keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>style_name = <em>nvt/eff</em> or <em>npt/eff</em> or <em>nph/eff</em></li>
+</ul>
+<pre class="literal-block">
+one or more keyword value pairs may be appended
+keyword = <em>temp</em> or <em>iso</em> or <em>aniso</em> or <em>tri</em> or <em>x</em> or <em>y</em> or <em>z</em> or <em>xy</em> or <em>yz</em> or <em>xz</em> or <em>couple</em> or <em>tchain</em> or <em>pchain</em> or <em>mtk</em> or <em>tloop</em> or <em>ploop</em> or <em>nreset</em> or <em>drag</em> or <em>dilate</em>
+  <em>temp</em> values = Tstart Tstop Tdamp
     Tstart,Tstop = external temperature at start/end of run
     Tdamp = temperature damping parameter (time units)
-  <I>iso</I> or <I>aniso</I> or <I>tri</I> values = Pstart Pstop Pdamp
+  <em>iso</em> or <em>aniso</em> or <em>tri</em> values = Pstart Pstop Pdamp
     Pstart,Pstop = scalar external pressure at start/end of run (pressure units)
     Pdamp = pressure damping parameter (time units)
-  <I>x</I> or <I>y</I> or <I>z</I> or <I>xy</I> or <I>yz</I> or <I>xz</I> values = Pstart Pstop Pdamp
+  <em>x</em> or <em>y</em> or <em>z</em> or <em>xy</em> or <em>yz</em> or <em>xz</em> values = Pstart Pstop Pdamp
     Pstart,Pstop = external stress tensor component at start/end of run (pressure units)
     Pdamp = stress damping parameter (time units)
-  <I>couple</I> = <I>none</I> or <I>xyz</I> or <I>xy</I> or <I>yz</I> or <I>xz</I>
-  <I>tchain</I> value = length of thermostat chain (1 = single thermostat)
-  <I>pchain</I> values = length of thermostat chain on barostat (0 = no thermostat)
-  <I>mtk</I> value = <I>yes</I> or <I>no</I> = add in MTK adjustment term or not
-  <I>tloop</I> value = number of sub-cycles to perform on thermostat
-  <I>ploop</I> value = number of sub-cycles to perform on barostat thermostat
-  <I>nreset</I> value = reset reference cell every this many timesteps
-  <I>drag</I> value = drag factor added to barostat/thermostat (0.0 = no drag)
-  <I>dilate</I> value = <I>all</I> or <I>partial</I> 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all nvt/eff temp 300.0 300.0 0.1
+  <em>couple</em> = <em>none</em> or <em>xyz</em> or <em>xy</em> or <em>yz</em> or <em>xz</em>
+  <em>tchain</em> value = length of thermostat chain (1 = single thermostat)
+  <em>pchain</em> values = length of thermostat chain on barostat (0 = no thermostat)
+  <em>mtk</em> value = <em>yes</em> or <em>no</em> = add in MTK adjustment term or not
+  <em>tloop</em> value = number of sub-cycles to perform on thermostat
+  <em>ploop</em> value = number of sub-cycles to perform on barostat thermostat
+  <em>nreset</em> value = reset reference cell every this many timesteps
+  <em>drag</em> value = drag factor added to barostat/thermostat (0.0 = no drag)
+  <em>dilate</em> value = <em>all</em> or <em>partial</em>
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all nvt/eff temp 300.0 300.0 0.1
 fix 1 part npt/eff temp 300.0 300.0 0.1 iso 0.0 0.0 1.0
 fix 2 part npt/eff temp 300.0 300.0 0.1 tri 5.0 5.0 1.0
-fix 2 ice nph/eff x 1.0 1.0 0.5 y 2.0 2.0 0.5 z 3.0 3.0 0.5 yz 0.1 0.1 0.5 xz 0.2 0.2 0.5 xy 0.3 0.3 0.5 nreset 1000 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>These commands perform time integration on Nose-Hoover style
+fix 2 ice nph/eff x 1.0 1.0 0.5 y 2.0 2.0 0.5 z 3.0 3.0 0.5 yz 0.1 0.1 0.5 xz 0.2 0.2 0.5 xy 0.3 0.3 0.5 nreset 1000
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>These commands perform time integration on Nose-Hoover style
 non-Hamiltonian equations of motion for nuclei and electrons in the
-group for the <A HREF = "pair_eff.html">electron force field</A> model.  The fixes
+group for the <a class="reference internal" href="pair_eff.html"><em>electron force field</em></a> model.  The fixes
 are designed to generate positions and velocities sampled from the
 canonical (nvt), isothermal-isobaric (npt), and isenthalpic (nph)
 ensembles.  This is achieved by adding some dynamic variables which
@@ -66,27 +186,26 @@ domain dimensions (barostatting).  In addition to basic thermostatting
 and barostatting, these fixes can also create a chain of thermostats
 coupled to the particle thermostat, and another chain of thermostats
 coupled to the barostat variables. The barostat can be coupled to the
-overall box volume, or to individual dimensions, including the <I>xy</I>,
-<I>xz</I> and <I>yz</I> tilt dimensions. The external pressure of the barostat
+overall box volume, or to individual dimensions, including the <em>xy</em>,
+<em>xz</em> and <em>yz</em> tilt dimensions. The external pressure of the barostat
 can be specified as either a scalar pressure (isobaric ensemble) or as
 components of a symmetric stress tensor (constant stress ensemble).
 When used correctly, the time-averaged temperature and stress tensor
 of the particles will match the target values specified by
-Tstart/Tstop and Pstart/Pstop.
-</P>
-<P>The operation of these fixes is exactly like that described by the
-<A HREF = "fix_nh.html">fix nvt, npt, and nph</A> commands, except that the radius
+Tstart/Tstop and Pstart/Pstop.</p>
+<p>The operation of these fixes is exactly like that described by the
+<a class="reference internal" href="fix_nh.html"><em>fix nvt, npt, and nph</em></a> commands, except that the radius
 and radial velocity of electrons are also updated.  Likewise the
 temperature and pressure calculated by the fix, using the computes it
-creates (as discussed in the <A HREF = "fix_nh.html">fix nvt, npt, and nph</A>
+creates (as discussed in the <a class="reference internal" href="fix_nh.html"><em>fix nvt, npt, and nph</em></a>
 doc page), are performed with computes that include the eFF contribution
-to the temperature or kinetic energy from the electron radial velocity.
-</P>
-<P>IMPORTANT NOTE: there are two different pressures that can be reported
-for eFF when defining the pair_style (see <A HREF = "pair_eff_cut.html">pair
-eff/cut</A> to understand these settings), one
+to the temperature or kinetic energy from the electron radial velocity.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">there are two different pressures that can be reported
+for eFF when defining the pair_style (see <code class="xref doc docutils literal"><span class="pre">pair</span> <span class="pre">eff/cut</span></code> to understand these settings), one
 (default) that considers electrons do not contribute radial virial
-components (i.e. electrons treated as incompressible 'rigid' spheres)
+components (i.e. electrons treated as incompressible &#8216;rigid&#8217; spheres)
 and one that does.  The radial electronic contributions to the virials
 are only tallied if the flexible pressure option is set, and this will
 affect both global and per-atom quantities.  In principle, the true
@@ -94,65 +213,118 @@ pressure of a system is somewhere in between the rigid and the
 flexible eFF pressures, but, for most cases, the difference between
 these two pressures will not be significant over long-term averaged
 runs (i.e. even though the energy partitioning changes, the total
-energy remains similar).
-</P>
-<P>IMPORTANT NOTE: currently, there is no available option for the user
+energy remains similar).</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">currently, there is no available option for the user
 to set or create temperature distributions that include the radial
-electronic degrees of freedom with the <A HREF = "velocity.html">velocity</A>
+electronic degrees of freedom with the <a class="reference internal" href="velocity.html"><em>velocity</em></a>
 command, so the the user must allow for these degrees of freedom to
 equilibrate (i.e. equi-partitioning of energy) through time
-integration.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>See the doc page for the <A HREF = "fix_nh.html">fix nvt, npt, and nph</A> commands
-for details.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the USER-EFF package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>Other restriction discussed on the doc page for the <A HREF = "fix_nh.html">fix nvt, npt, and
-nph</A> commands also apply.
-</P>
-<P>IMPORTANT NOTE: The temperature for systems (regions or groups) with
+integration.</p>
+</div>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>See the doc page for the <a class="reference internal" href="fix_nh.html"><em>fix nvt, npt, and nph</em></a> commands
+for details.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the USER-EFF package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>Other restriction discussed on the doc page for the <a class="reference internal" href="fix_nh.html"><em>fix nvt, npt, and nph</em></a> commands also apply.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The temperature for systems (regions or groups) with
 only electrons and no nuclei is 0.0 (i.e. not defined) in the current
 temperature calculations, a practical example would be a uniform
 electron gas or a very hot plasma, where electrons remain delocalized
 from the nuclei.  This is because, even though electron virials are
 included in the temperature calculation, these are averaged over the
 nuclear degrees of freedom only.  In such cases a corrective term must
-be added to the pressure to get the correct kinetic contribution.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_nh.html">fix nph</A>, <A HREF = "fix_nh.html">fix npt</A>,
-<A HREF = "fix_modify.html">fix_modify</A>, <A HREF = "run_style.html">run_style</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The keyword defaults are tchain = 3, pchain = 3, mtk = yes, tloop =
-ploop = 1, nreset = 0, drag = 0.0, dilate = all, and couple = none.
-</P>
-<HR>
+be added to the pressure to get the correct kinetic contribution.</p>
+</div>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>,
+<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a>, <a class="reference internal" href="run_style.html"><em>run_style</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The keyword defaults are tchain = 3, pchain = 3, mtk = yes, tloop =
+ploop = 1, nreset = 0, drag = 0.0, dilate = all, and couple = none.</p>
+<hr class="docutils" />
+<p id="martyna"><strong>(Martyna)</strong> Martyna, Tobias and Klein, J Chem Phys, 101, 4177 (1994).</p>
+<p id="parrinello"><strong>(Parrinello)</strong> Parrinello and Rahman, J Appl Phys, 52, 7182 (1981).</p>
+<p id="tuckerman"><strong>(Tuckerman)</strong> Tuckerman, Alejandre, Lopez-Rendon, Jochim, and
+Martyna, J Phys A: Math Gen, 39, 5629 (2006).</p>
+<p id="shinoda"><strong>(Shinoda)</strong> Shinoda, Shiga, and Mikami, Phys Rev B, 69, 134103 (2004).</p>
+</div>
+</div>
 
-<A NAME = "Martyna"></A>
 
-<P><B>(Martyna)</B> Martyna, Tobias and Klein, J Chem Phys, 101, 4177 (1994).
-</P>
-<A NAME = "Parrinello"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Parrinello)</B> Parrinello and Rahman, J Appl Phys, 52, 7182 (1981).
-</P>
-<A NAME = "Tuckerman"></A>
+  <hr/>
 
-<P><B>(Tuckerman)</B> Tuckerman, Alejandre, Lopez-Rendon, Jochim, and
-Martyna, J Phys A: Math Gen, 39, 5629 (2006).
-</P>
-<A NAME = "Shinoda"></A>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
 
-<P><B>(Shinoda)</B> Shinoda, Shiga, and Mikami, Phys Rev B, 69, 134103 (2004).
-</P>
-</HTML>
+</footer>
+
+        </div>
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\ No newline at end of file
diff --git a/doc/fix_nph_asphere.html b/doc/fix_nph_asphere.html
index a6022e235e..811e03526d 100644
--- a/doc/fix_nph_asphere.html
+++ b/doc/fix_nph_asphere.html
@@ -1,159 +1,315 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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-
-
-<HR>
-
-<H3>fix nph/asphere command 
-</H3>
-<H3>fix nph/asphere/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID nph/asphere args keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>nph/asphere = style name of this fix command
-<LI>additional barostat related keyword/value pairs from the <A HREF = "fix_nh.html">fix nph</A> command can be appended 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all nph/asphere iso 0.0 0.0 1000.0
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix nph/asphere command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-nph-asphere-command">
+<span id="index-0"></span><h1>fix nph/asphere command<a class="headerlink" href="#fix-nph-asphere-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-nph-asphere-omp-command">
+<h1>fix nph/asphere/omp command<a class="headerlink" href="#fix-nph-asphere-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nph/asphere args keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>nph/asphere = style name of this fix command</li>
+<li>additional barostat related keyword/value pairs from the <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> command can be appended</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all nph/asphere iso 0.0 0.0 1000.0
 fix 2 all nph/asphere x 5.0 5.0 1000.0
 fix 2 all nph/asphere x 5.0 5.0 1000.0 drag 0.2
-fix 2 water nph/asphere aniso 0.0 0.0 1000.0 dilate partial 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Perform constant NPH integration to update position, velocity,
+fix 2 water nph/asphere aniso 0.0 0.0 1000.0 dilate partial
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform constant NPH integration to update position, velocity,
 orientation, and angular velocity each timestep for aspherical or
 ellipsoidal particles in the group using a Nose/Hoover pressure
 barostat.  P is pressure; H is enthalpy.  This creates a system
-trajectory consistent with the isenthalpic ensemble.
-</P>
-<P>This fix differs from the <A HREF = "fix_nh.html">fix nph</A> command, which assumes
-point particles and only updates their position and velocity.
-</P>
-<P>Additional parameters affecting the barostat are specified by keywords
-and values documented with the <A HREF = "fix_nh.html">fix nph</A> command.  See,
-for example, discussion of the <I>aniso</I>, and <I>dilate</I> keywords.
-</P>
-<P>The particles in the fix group are the only ones whose velocities and
+trajectory consistent with the isenthalpic ensemble.</p>
+<p>This fix differs from the <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> command, which assumes
+point particles and only updates their position and velocity.</p>
+<p>Additional parameters affecting the barostat are specified by keywords
+and values documented with the <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> command.  See,
+for example, discussion of the <em>aniso</em>, and <em>dilate</em> keywords.</p>
+<p>The particles in the fix group are the only ones whose velocities and
 positions are updated by the velocity/position update portion of the
-NPH integration.
-</P>
-<P>Regardless of what particles are in the fix group, a global pressure is
+NPH integration.</p>
+<p>Regardless of what particles are in the fix group, a global pressure is
 computed for all particles.  Similarly, when the size of the simulation
 box is changed, all particles are re-scaled to new positions, unless the
-keyword <I>dilate</I> is specified with a value of <I>partial</I>, in which case
+keyword <em>dilate</em> is specified with a value of <em>partial</em>, in which case
 only the particles in the fix group are re-scaled.  The latter can be
 useful for leaving the coordinates of particles in a solid substrate
-unchanged and controlling the pressure of a surrounding fluid.
-</P>
-<HR>
-
-<P>This fix computes a temperature and pressure each timestep.  To do
-this, the fix creates its own computes of style "temp/asphere" and
-"pressure", as if these commands had been issued:
-</P>
-<PRE>compute fix-ID_temp all temp/asphere
-compute fix-ID_press all pressure fix-ID_temp 
-</PRE>
-<P>See the <A HREF = "compute_temp_asphere.html">compute temp/asphere</A> and <A HREF = "compute_pressure.html">compute
-pressure</A> commands for details.  Note that the
-IDs of the new computes are the fix-ID + underscore + "temp" or fix_ID
-+ underscore + "press", and the group for the new computes is "all"
-since pressure is computed for the entire system.
-</P>
-<P>Note that these are NOT the computes used by thermodynamic output (see
-the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>
-and <I>thermo_press</I>.  This means you can change the attributes of this
-fix's temperature or pressure via the
-<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
-or pressure during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
-custom</A> command using the appropriate compute-ID.
-It also means that changing attributes of <I>thermo_temp</I> or
-<I>thermo_press</I> will have no effect on this fix.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+unchanged and controlling the pressure of a surrounding fluid.</p>
+<hr class="docutils" />
+<p>This fix computes a temperature and pressure each timestep.  To do
+this, the fix creates its own computes of style &#8220;temp/asphere&#8221; and
+&#8220;pressure&#8221;, as if these commands had been issued:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp all temp/asphere
+compute fix-ID_press all pressure fix-ID_temp
+</pre></div>
+</div>
+<p>See the <a class="reference internal" href="compute_temp_asphere.html"><em>compute temp/asphere</em></a> and <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> commands for details.  Note that the
+IDs of the new computes are the fix-ID + underscore + &#8220;temp&#8221; or fix_ID
++ underscore + &#8220;press&#8221;, and the group for the new computes is &#8220;all&#8221;
+since pressure is computed for the entire system.</p>
+<p>Note that these are NOT the computes used by thermodynamic output (see
+the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>
+and <em>thermo_press</em>.  This means you can change the attributes of this
+fix&#8217;s temperature or pressure via the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
+or pressure during thermodynamic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
+It also means that changing attributes of <em>thermo_temp</em> or
+<em>thermo_press</em> will have no effect on this fix.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>This fix writes the state of the Nose/Hoover barostat to <A HREF = "restart.html">binary
-restart files</A>.  See the <A HREF = "read_restart.html">read_restart</A>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>This fix writes the state of the Nose/Hoover barostat to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
 command for info on how to re-specify a fix in an input script that
 reads a restart file, so that the operation of the fix continues in an
-uninterrupted fashion.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> and <I>press</I> options are
+uninterrupted fashion.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> and <em>press</em> options are
 supported by this fix.  You can use them to assign a
-<A HREF = "compute.html">compute</A> you have defined to this fix which will be used
+<a class="reference internal" href="compute.html"><em>compute</em></a> you have defined to this fix which will be used
 in its thermostatting or barostatting procedure.  If you do this, note
 that the kinetic energy derived from the compute temperature should be
 consistent with the virial term computed using all atoms for the
 pressure.  LAMMPS will warn you if you choose to compute temperature
-on a subset of atoms.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+on a subset of atoms.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
 fix to add the energy change induced by Nose/Hoover barostatting to
-the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
-output</A>.
-</P>
-<P>This fix computes the same global scalar and global vector of
-quantities as does the <A HREF = "fix_nh.html">fix nph</A> command.
-</P>
-<P>This fix can ramp its target pressure over multiple runs, using the
-<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
-<A HREF = "run.html">run</A> command for details of how to do this.
-</P>
-<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the ASPHERE package.  It is only enabled if LAMMPS
-was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>This fix requires that atoms store torque and angular momementum and a
-quaternion as defined by the <A HREF = "atom_style.html">atom_style ellipsoid</A>
-command.
-</P>
-<P>All particles in the group must be finite-size.  They cannot be point
+the system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
+<p>This fix computes the same global scalar and global vector of
+quantities as does the <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> command.</p>
+<p>This fix can ramp its target pressure over multiple runs, using the
+<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
+<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
+<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the ASPHERE package.  It is only enabled if LAMMPS
+was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>This fix requires that atoms store torque and angular momementum and a
+quaternion as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a>
+command.</p>
+<p>All particles in the group must be finite-size.  They cannot be point
 particles, but they can be aspherical or spherical as defined by their
-shape attribute.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nh.html">fix nph</A>, <A HREF = "fix_nve_asphere.html">fix nve_asphere</A>, <A HREF = "fix_nvt_asphere.html">fix
-nvt_asphere</A>, <A HREF = "fix_npt_asphere.html">fix
-npt_asphere</A>, <A HREF = "fix_modify.html">fix_modify</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+shape attribute.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nh.html"><em>fix nph</em></a>, <a class="reference internal" href="fix_nve_asphere.html"><em>fix nve_asphere</em></a>, <a class="reference internal" href="fix_nvt_asphere.html"><em>fix nvt_asphere</em></a>, <a class="reference internal" href="fix_npt_asphere.html"><em>fix npt_asphere</em></a>, <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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\ No newline at end of file
diff --git a/doc/fix_nph_sphere.html b/doc/fix_nph_sphere.html
index f1b4ef9fcc..0c768bcf34 100644
--- a/doc/fix_nph_sphere.html
+++ b/doc/fix_nph_sphere.html
@@ -1,154 +1,313 @@
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-
-
-<HR>
-
-<H3>fix nph/sphere command 
-</H3>
-<H3>fix nph/sphere/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID nph/sphere args keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>nph/sphere = style name of this fix command
-<LI>additional barostat related keyword/value pairs from the <A HREF = "fix_nh.html">fix nph</A> command can be appended 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all nph/sphere iso 0.0 0.0 1000.0
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix nph/sphere command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-nph-sphere-command">
+<span id="index-0"></span><h1>fix nph/sphere command<a class="headerlink" href="#fix-nph-sphere-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-nph-sphere-omp-command">
+<h1>fix nph/sphere/omp command<a class="headerlink" href="#fix-nph-sphere-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nph/sphere args keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>nph/sphere = style name of this fix command</li>
+<li>additional barostat related keyword/value pairs from the <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> command can be appended</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all nph/sphere iso 0.0 0.0 1000.0
 fix 2 all nph/sphere x 5.0 5.0 1000.0
 fix 2 all nph/sphere x 5.0 5.0 1000.0 drag 0.2
-fix 2 water nph/sphere aniso 0.0 0.0 1000.0 dilate partial 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Perform constant NPH integration to update position, velocity, and
+fix 2 water nph/sphere aniso 0.0 0.0 1000.0 dilate partial
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform constant NPH integration to update position, velocity, and
 angular velocity each timestep for finite-size spherical particles in
 the group using a Nose/Hoover pressure barostat.  P is pressure; H is
 enthalpy.  This creates a system trajectory consistent with the
-isenthalpic ensemble.
-</P>
-<P>This fix differs from the <A HREF = "fix_nh.html">fix nph</A> command, which assumes
-point particles and only updates their position and velocity.
-</P>
-<P>Additional parameters affecting the barostat are specified by keywords
-and values documented with the <A HREF = "fix_nh.html">fix nph</A> command.  See,
-for example, discussion of the <I>aniso</I>, and <I>dilate</I> keywords.
-</P>
-<P>The particles in the fix group are the only ones whose velocities and
+isenthalpic ensemble.</p>
+<p>This fix differs from the <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> command, which assumes
+point particles and only updates their position and velocity.</p>
+<p>Additional parameters affecting the barostat are specified by keywords
+and values documented with the <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> command.  See,
+for example, discussion of the <em>aniso</em>, and <em>dilate</em> keywords.</p>
+<p>The particles in the fix group are the only ones whose velocities and
 positions are updated by the velocity/position update portion of the
-NPH integration.
-</P>
-<P>Regardless of what particles are in the fix group, a global pressure is
+NPH integration.</p>
+<p>Regardless of what particles are in the fix group, a global pressure is
 computed for all particles.  Similarly, when the size of the simulation
 box is changed, all particles are re-scaled to new positions, unless the
-keyword <I>dilate</I> is specified with a value of <I>partial</I>, in which case
+keyword <em>dilate</em> is specified with a value of <em>partial</em>, in which case
 only the particles in the fix group are re-scaled.  The latter can be
 useful for leaving the coordinates of particles in a solid substrate
-unchanged and controlling the pressure of a surrounding fluid.
-</P>
-<HR>
-
-<P>This fix computes a temperature and pressure each timestep.  To do
-this, the fix creates its own computes of style "temp/sphere" and
-"pressure", as if these commands had been issued:
-</P>
-<PRE>compute fix-ID_temp all temp/sphere
-compute fix-ID_press all pressure fix-ID_temp 
-</PRE>
-<P>See the <A HREF = "compute_temp_sphere.html">compute temp/sphere</A> and <A HREF = "compute_pressure.html">compute
-pressure</A> commands for details.  Note that the
-IDs of the new computes are the fix-ID + underscore + "temp" or fix_ID
-+ underscore + "press", and the group for the new computes is "all"
-since pressure is computed for the entire system.
-</P>
-<P>Note that these are NOT the computes used by thermodynamic output (see
-the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>
-and <I>thermo_press</I>.  This means you can change the attributes of this
-fix's temperature or pressure via the
-<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
-or pressure during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
-custom</A> command using the appropriate compute-ID.
-It also means that changing attributes of <I>thermo_temp</I> or
-<I>thermo_press</I> will have no effect on this fix.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+unchanged and controlling the pressure of a surrounding fluid.</p>
+<hr class="docutils" />
+<p>This fix computes a temperature and pressure each timestep.  To do
+this, the fix creates its own computes of style &#8220;temp/sphere&#8221; and
+&#8220;pressure&#8221;, as if these commands had been issued:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp all temp/sphere
+compute fix-ID_press all pressure fix-ID_temp
+</pre></div>
+</div>
+<p>See the <a class="reference internal" href="compute_temp_sphere.html"><em>compute temp/sphere</em></a> and <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> commands for details.  Note that the
+IDs of the new computes are the fix-ID + underscore + &#8220;temp&#8221; or fix_ID
++ underscore + &#8220;press&#8221;, and the group for the new computes is &#8220;all&#8221;
+since pressure is computed for the entire system.</p>
+<p>Note that these are NOT the computes used by thermodynamic output (see
+the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>
+and <em>thermo_press</em>.  This means you can change the attributes of this
+fix&#8217;s temperature or pressure via the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
+or pressure during thermodynamic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
+It also means that changing attributes of <em>thermo_temp</em> or
+<em>thermo_press</em> will have no effect on this fix.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>This fix writes the state of the Nose/Hoover barostat to <A HREF = "restart.html">binary
-restart files</A>.  See the <A HREF = "read_restart.html">read_restart</A>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>This fix writes the state of the Nose/Hoover barostat to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
 command for info on how to re-specify a fix in an input script that
 reads a restart file, so that the operation of the fix continues in an
-uninterrupted fashion.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> and <I>press</I> options are
+uninterrupted fashion.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> and <em>press</em> options are
 supported by this fix.  You can use them to assign a
-<A HREF = "compute.html">compute</A> you have defined to this fix which will be used
+<a class="reference internal" href="compute.html"><em>compute</em></a> you have defined to this fix which will be used
 in its thermostatting or barostatting procedure.  If you do this, note
 that the kinetic energy derived from the compute temperature should be
 consistent with the virial term computed using all atoms for the
 pressure.  LAMMPS will warn you if you choose to compute temperature
-on a subset of atoms.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+on a subset of atoms.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
 fix to add the energy change induced by Nose/Hoover barostatting to
-the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
-output</A>.
-</P>
-<P>This fix computes the same global scalar and global vector of
-quantities as does the <A HREF = "fix_nh.html">fix nph</A> command.
-</P>
-<P>This fix can ramp its target pressure over multiple runs, using the
-<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
-<A HREF = "run.html">run</A> command for details of how to do this.
-</P>
-<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix requires that atoms store torque and angular velocity (omega)
-and a radius as defined by the <A HREF = "atom_style.html">atom_style sphere</A>
-command.
-</P>
-<P>All particles in the group must be finite-size spheres.  They cannot
-be point particles.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nh.html">fix nph</A>, <A HREF = "fix_nve_sphere.html">fix nve_sphere</A>, <A HREF = "fix_nvt_sphere.html">fix
-nvt_sphere</A>, <A HREF = "fix_npt_sphere.html">fix npt_sphere</A>,
-<A HREF = "fix_modify.html">fix_modify</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+the system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
+<p>This fix computes the same global scalar and global vector of
+quantities as does the <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> command.</p>
+<p>This fix can ramp its target pressure over multiple runs, using the
+<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
+<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
+<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix requires that atoms store torque and angular velocity (omega)
+and a radius as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a>
+command.</p>
+<p>All particles in the group must be finite-size spheres.  They cannot
+be point particles.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nh.html"><em>fix nph</em></a>, <a class="reference internal" href="fix_nve_sphere.html"><em>fix nve_sphere</em></a>, <a class="reference internal" href="fix_nvt_sphere.html"><em>fix nvt_sphere</em></a>, <a class="reference internal" href="fix_npt_sphere.html"><em>fix npt_sphere</em></a>,
+<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
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\ No newline at end of file
diff --git a/doc/fix_nphug.html b/doc/fix_nphug.html
index 9fb2140e7f..0747c9e095 100644
--- a/doc/fix_nphug.html
+++ b/doc/fix_nphug.html
@@ -1,239 +1,393 @@
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-
-
-<HR>
-
-<H3>fix nphug command 
-</H3>
-<H3>fix nphug/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID nphug keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<PRE>one or more keyword value pairs may be appended
-keyword = <I>temp</I> or <I>iso</I> or <I>aniso</I> or <I>tri</I> or <I>x</I> or <I>y</I> or <I>z</I> or <I>couple</I> or <I>tchain</I> or <I>pchain</I> or <I>mtk</I> or <I>tloop</I> or <I>ploop</I> or <I>nreset</I> or <I>drag</I> or <I>dilate</I> or <I>scaleyz</I> or <I>scalexz</I> or <I>scalexy</I>
-  <I>temp</I> values = Value1 Value2 Tdamp
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix nphug command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-nphug-command">
+<span id="index-0"></span><h1>fix nphug command<a class="headerlink" href="#fix-nphug-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-nphug-omp-command">
+<h1>fix nphug/omp command<a class="headerlink" href="#fix-nphug-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nphug keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+</ul>
+<pre class="literal-block">
+one or more keyword value pairs may be appended
+keyword = <em>temp</em> or <em>iso</em> or <em>aniso</em> or <em>tri</em> or <em>x</em> or <em>y</em> or <em>z</em> or <em>couple</em> or <em>tchain</em> or <em>pchain</em> or <em>mtk</em> or <em>tloop</em> or <em>ploop</em> or <em>nreset</em> or <em>drag</em> or <em>dilate</em> or <em>scaleyz</em> or <em>scalexz</em> or <em>scalexy</em>
+  <em>temp</em> values = Value1 Value2 Tdamp
     Value1, Value2 = Nose-Hoover target temperatures, ignored by Hugoniostat
     Tdamp = temperature damping parameter (time units)
-  <I>iso</I> or <I>aniso</I> or <I>tri</I> values = Pstart Pstop Pdamp
+  <em>iso</em> or <em>aniso</em> or <em>tri</em> values = Pstart Pstop Pdamp
     Pstart,Pstop = scalar external pressures, must be equal (pressure units)
     Pdamp = pressure damping parameter (time units)
-  <I>x</I> or <I>y</I> or <I>z</I> or <I>xy</I> or <I>yz</I> or <I>xz</I> values = Pstart Pstop Pdamp
+  <em>x</em> or <em>y</em> or <em>z</em> or <em>xy</em> or <em>yz</em> or <em>xz</em> values = Pstart Pstop Pdamp
     Pstart,Pstop = external stress tensor components, must be equal (pressure units)
     Pdamp = stress damping parameter (time units)
-  <I>couple</I> = <I>none</I> or <I>xyz</I> or <I>xy</I> or <I>yz</I> or <I>xz</I>
-  <I>tchain</I> value = length of thermostat chain (1 = single thermostat)
-  <I>pchain</I> values = length of thermostat chain on barostat (0 = no thermostat)
-  <I>mtk</I> value = <I>yes</I> or <I>no</I> = add in MTK adjustment term or not
-  <I>tloop</I> value = number of sub-cycles to perform on thermostat
-  <I>ploop</I> value = number of sub-cycles to perform on barostat thermostat
-  <I>nreset</I> value = reset reference cell every this many timesteps
-  <I>drag</I> value = drag factor added to barostat/thermostat (0.0 = no drag)
-  <I>dilate</I> value = <I>all</I> or <I>partial</I>
-  <I>scaleyz</I> value = <I>yes</I> or <I>no</I> = scale yz with lz
-  <I>scalexz</I> value = <I>yes</I> or <I>no</I> = scale xz with lz
-  <I>scalexy</I> value = <I>yes</I> or <I>no</I> = scale xy with ly 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix myhug all nphug temp 1.0 1.0 10.0 z 40.0 40.0 70.0
-fix myhug all nphug temp 1.0 1.0 10.0 iso 40.0 40.0 70.0 drag 200.0 tchain 1 pchain 0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This command is a variant of the Nose-Hoover
-<A HREF = "fix_nh.html">fix npt</A> fix style.
+  <em>couple</em> = <em>none</em> or <em>xyz</em> or <em>xy</em> or <em>yz</em> or <em>xz</em>
+  <em>tchain</em> value = length of thermostat chain (1 = single thermostat)
+  <em>pchain</em> values = length of thermostat chain on barostat (0 = no thermostat)
+  <em>mtk</em> value = <em>yes</em> or <em>no</em> = add in MTK adjustment term or not
+  <em>tloop</em> value = number of sub-cycles to perform on thermostat
+  <em>ploop</em> value = number of sub-cycles to perform on barostat thermostat
+  <em>nreset</em> value = reset reference cell every this many timesteps
+  <em>drag</em> value = drag factor added to barostat/thermostat (0.0 = no drag)
+  <em>dilate</em> value = <em>all</em> or <em>partial</em>
+  <em>scaleyz</em> value = <em>yes</em> or <em>no</em> = scale yz with lz
+  <em>scalexz</em> value = <em>yes</em> or <em>no</em> = scale xz with lz
+  <em>scalexy</em> value = <em>yes</em> or <em>no</em> = scale xy with ly
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix myhug all nphug temp 1.0 1.0 10.0 z 40.0 40.0 70.0
+fix myhug all nphug temp 1.0 1.0 10.0 iso 40.0 40.0 70.0 drag 200.0 tchain 1 pchain 0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command is a variant of the Nose-Hoover
+<a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> fix style.
 It performs time integration of the Hugoniostat equations
-of motion developed by Ravelo et al. <A HREF = "#Ravelo">(Ravelo)</A>.
+of motion developed by Ravelo et al. <a class="reference internal" href="pair_lj_cubic.html#ravelo"><span>(Ravelo)</span></a>.
 These equations compress the system to a state with average
-axial stress or pressure equal to the specified target value 
+axial stress or pressure equal to the specified target value
 and that satisfies the Rankine-Hugoniot (RH)
-jump conditions for steady shocks.
-</P>
-<P>The compression can be performed 
+jump conditions for steady shocks.</p>
+<p>The compression can be performed
 either
-hydrostatically (using keyword <I>iso</I>, <I>aniso</I>, or <I>tri</I>) or uniaxially
-(using keywords <I>x</I>, <I>y</I>, or <I>z</I>).  In the hydrostatic case,
+hydrostatically (using keyword <em>iso</em>, <em>aniso</em>, or <em>tri</em>) or uniaxially
+(using keywords <em>x</em>, <em>y</em>, or <em>z</em>).  In the hydrostatic case,
 the cell dimensions change dynamically so that the average axial stress
-in all three directions converges towards the specified target value. 
-In the uniaxial case, the chosen cell dimension changes dynamically 
+in all three directions converges towards the specified target value.
+In the uniaxial case, the chosen cell dimension changes dynamically
 so that the average
 axial stress in that direction converges towards the target value. The
-other two cell dimensions are kept fixed (zero lateral strain).
-</P>
-<P>This leads to the following additional restrictions on the keywords:
-</P>
-<UL><LI>One and only one of the following keywords should be used: <I>iso</I>, <I>aniso</I>, <I>tri</I>, <I>x</I>, <I>y</I>, <I>z</I> 
-<LI>The specified initial and final target pressures must be the same.
-<LI>The keywords <I>xy</I>, <I>xz</I>, <I>yz</I> may not be used.
-<LI>The only admissible value for the couple keyword is <I>xyz</I>, which has the same effect as keyword <I>iso</I> 
-<LI>The <I>temp</I> keyword must be used to specify the time constant for kinetic energy relaxation, but initial and final target temperature values are ignored.  
-</UL>
-<P>Essentially, a Hugoniostat simulation is an NPT simulation in which the
-user-specified target temperature is replaced with a time-dependent 
-target temperature Tt obtained from the following equation:
-</P>
-<CENTER><IMG SRC = "Eqs/fix_nphug.jpg">
-</CENTER>
-<P>where T and Tt are the instantaneous and target temperatures,
+other two cell dimensions are kept fixed (zero lateral strain).</p>
+<p>This leads to the following additional restrictions on the keywords:</p>
+<ul class="simple">
+<li>One and only one of the following keywords should be used: <em>iso</em>, <em>aniso</em>, <em>tri</em>, <em>x</em>, <em>y</em>, <em>z</em></li>
+<li>The specified initial and final target pressures must be the same.</li>
+<li>The keywords <em>xy</em>, <em>xz</em>, <em>yz</em> may not be used.</li>
+<li>The only admissible value for the couple keyword is <em>xyz</em>, which has the same effect as keyword <em>iso</em></li>
+<li>The <em>temp</em> keyword must be used to specify the time constant for kinetic energy relaxation, but initial and final target temperature values are ignored.</li>
+</ul>
+<p>Essentially, a Hugoniostat simulation is an NPT simulation in which the
+user-specified target temperature is replaced with a time-dependent
+target temperature Tt obtained from the following equation:</p>
+<img alt="_images/fix_nphug.jpg" class="align-center" src="_images/fix_nphug.jpg" />
+<p>where T and Tt are the instantaneous and target temperatures,
 P and P0 are the instantaneous and reference pressures or axial stresses,
-depending on whether hydrostatic or uniaxial compression is being 
+depending on whether hydrostatic or uniaxial compression is being
 performed, V and V0 are the instantaneous and reference volumes,
 E and E0 are the instantaneous and reference internal energy (potential
 plus kinetic), Ndof is the number of degrees of freedom used in the
-definition of temperature, and kB is the Boltzmann constant. Delta is the 
+definition of temperature, and kB is the Boltzmann constant. Delta is the
 negative deviation of the instantaneous temperature from the target temperature.
-When the system reaches a stable equilibrium, the value of Delta should 
-fluctuate about zero.
-</P>
-<P>The values of E0, V0, and P0 are the instantaneous values at the start of
-the simulation. These can be overridden using the fix_modify keywords <I>e0</I>,
-<I>v0</I>, and <I>p0</I> described below.
-</P>
-<HR>
-
-<P>IMPORTANT NOTE: Unlike the <A HREF = "fix_temp_berendsen.html">fix
-temp/berendsen</A> command which performs
+When the system reaches a stable equilibrium, the value of Delta should
+fluctuate about zero.</p>
+<p>The values of E0, V0, and P0 are the instantaneous values at the start of
+the simulation. These can be overridden using the fix_modify keywords <em>e0</em>,
+<em>v0</em>, and <em>p0</em> described below.</p>
+<hr class="docutils" />
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Unlike the <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a> command which performs
 thermostatting but NO time integration, this fix performs
 thermostatting/barostatting AND time integration.  Thus you should not
-use any other time integration fix, such as <A HREF = "fix_nve.html">fix nve</A> on
-atoms to which this fix is applied.  Likewise, this fix should not be 
-used on atoms that have their temperature controlled by another fix 
-- e.g. by <A HREF = "fix_nh.html">fix langevin</A> or <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>
-commands.
-</P>
-<HR>
-
-<P>This fix computes a temperature and pressure at each timestep.  To do
-this, the fix creates its own computes of style "temp" and "pressure",
-as if one of these two sets of commands had been issued:
-</P>
-<PRE>compute fix-ID_temp group-ID temp
-compute fix-ID_press group-ID pressure fix-ID_temp 
-</PRE>
-<PRE>compute fix-ID_temp all temp
-compute fix-ID_press all pressure fix-ID_temp 
-</PRE>
-<P>See the <A HREF = "compute_temp.html">compute temp</A> and <A HREF = "compute_pressure.html">compute
-pressure</A> commands for details.  Note that the
-IDs of the new computes are the fix-ID + underscore + "temp" or fix_ID
-+ underscore + "press".  The group for
-the new computes is "all" since pressure is computed for the entire
-system.
-</P>
-<P>Note that these are NOT the computes used by thermodynamic output (see
-the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>
-and <I>thermo_press</I>.  This means you can change the attributes of this
-fix's temperature or pressure via the
-<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
-or pressure during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
-custom</A> command using the appropriate compute-ID.
-It also means that changing attributes of <I>thermo_temp</I> or
-<I>thermo_press</I> will have no effect on this fix.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+use any other time integration fix, such as <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> on
+atoms to which this fix is applied.  Likewise, this fix should not be
+used on atoms that have their temperature controlled by another fix
+- e.g. by <a class="reference internal" href="fix_nh.html"><em>fix langevin</em></a> or <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>
+commands.</p>
+</div>
+<hr class="docutils" />
+<p>This fix computes a temperature and pressure at each timestep.  To do
+this, the fix creates its own computes of style &#8220;temp&#8221; and &#8220;pressure&#8221;,
+as if one of these two sets of commands had been issued:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp group-ID temp
+compute fix-ID_press group-ID pressure fix-ID_temp
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp all temp
+compute fix-ID_press all pressure fix-ID_temp
+</pre></div>
+</div>
+<p>See the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> and <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> commands for details.  Note that the
+IDs of the new computes are the fix-ID + underscore + &#8220;temp&#8221; or fix_ID
++ underscore + &#8220;press&#8221;.  The group for
+the new computes is &#8220;all&#8221; since pressure is computed for the entire
+system.</p>
+<p>Note that these are NOT the computes used by thermodynamic output (see
+the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>
+and <em>thermo_press</em>.  This means you can change the attributes of this
+fix&#8217;s temperature or pressure via the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
+or pressure during thermodynamic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
+It also means that changing attributes of <em>thermo_temp</em> or
+<em>thermo_press</em> will have no effect on this fix.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>This fix writes the values of E0, V0, and P0, as well as the 
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>This fix writes the values of E0, V0, and P0, as well as the
 state of all the thermostat and barostat
-variables to <A HREF = "restart.html">binary restart files</A>.  See the
-<A HREF = "read_restart.html">read_restart</A> command for info on how to re-specify
+variables to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  See the
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for info on how to re-specify
 a fix in an input script that reads a restart file, so that the
-operation of the fix continues in an uninterrupted fashion.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>e0</I>, <I>v0</I> and <I>p0</I> keywords
+operation of the fix continues in an uninterrupted fashion.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>e0</em>, <em>v0</em> and <em>p0</em> keywords
 can be used to define the values of E0, V0, and P0. Note the
-the values for <I>e0</I> and <I>v0</I> are extensive, and so must correspond
-to the total energy and volume of the entire system, not energy and 
+the values for <em>e0</em> and <em>v0</em> are extensive, and so must correspond
+to the total energy and volume of the entire system, not energy and
 volume per atom. If any of these quantities are not specified, then the
-instantaneous value in the system at the start of the simulation is used.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> and <I>press</I> options are
+instantaneous value in the system at the start of the simulation is used.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> and <em>press</em> options are
 supported by these fixes.  You can use them to assign a
-<A HREF = "compute.html">compute</A> you have defined to this fix which will be used
+<a class="reference internal" href="compute.html"><em>compute</em></a> you have defined to this fix which will be used
 in its thermostatting or barostatting procedure, as described above.
 If you do this, note that the kinetic energy derived from the compute
 temperature should be consistent with the virial term computed using
 all atoms for the pressure.  LAMMPS will warn you if you choose to
-compute temperature on a subset of atoms.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by these
+compute temperature on a subset of atoms.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by these
 fixes to add the energy change induced by Nose/Hoover thermostatting
-and barostatting to the system's potential energy as part of
-<A HREF = "thermo_style.html">thermodynamic output</A>. Either way, this energy is *not*
+and barostatting to the system&#8217;s potential energy as part of
+<a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>. Either way, this energy is <em>not</em>
 included in the definition of internal energy E when calculating the value
-of Delta in the above equation.
-</P>
-<P>These fixes compute a global scalar and a global vector of quantities,
-which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  The scalar value calculated by
-these fixes is "extensive"; the vector values are "intensive".
-</P>
-<P>The scalar is the cumulative energy change due to the fix.
-</P>
-<P>The vector stores three quantities unique to this fix (Delta, Us, and up),
+of Delta in the above equation.</p>
+<p>These fixes compute a global scalar and a global vector of quantities,
+which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar value calculated by
+these fixes is &#8220;extensive&#8221;; the vector values are &#8220;intensive&#8221;.</p>
+<p>The scalar is the cumulative energy change due to the fix.</p>
+<p>The vector stores three quantities unique to this fix (Delta, Us, and up),
 followed by all the internal Nose/Hoover thermostat and barostat
-variables defined for <A HREF = "fix_nh.html">fix_style npt</A>. Delta is the deviation
+variables defined for <a class="reference internal" href="fix_nh.html"><em>fix_style npt</em></a>. Delta is the deviation
 of the temperature from the target temperature, given by the above equation.
 Us and up are the shock and particle velocity corresponding to a steady
-shock calculated from the RH conditions. They have units of distance/time.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix style is part of the SHOCK package.  It is only enabled if
-LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>All the usual restrictions for <A HREF = "fix_nh.html">fix_style npt</A> apply,
-plus the additional ones mentioned above.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_msst.html">fix msst</A>, <A HREF = "fix_nh.html">fix npt</A>, <A HREF = "fix_modify.html">fix_modify</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The keyword defaults are the same as those for <A HREF = "fix_nh.html">fix npt</A>
-</P>
-<HR>
+shock calculated from the RH conditions. They have units of distance/time.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix style is part of the SHOCK package.  It is only enabled if
+LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>All the usual restrictions for <a class="reference internal" href="fix_nh.html"><em>fix_style npt</em></a> apply,
+plus the additional ones mentioned above.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_msst.html"><em>fix msst</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The keyword defaults are the same as those for <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a></p>
+<hr class="docutils" />
+<p id="ravelo"><strong>(Ravelo)</strong> Ravelo, Holian, Germann and Lomdahl, Phys Rev B, 70, 014103 (2004).</p>
+</div>
+</div>
 
-<A NAME = "Ravelo"></A>
 
-<P><B>(Ravelo)</B> Ravelo, Holian, Germann and Lomdahl, Phys Rev B, 70, 014103 (2004).
-</P>
-</HTML>
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\ No newline at end of file
diff --git a/doc/fix_npt_asphere.html b/doc/fix_npt_asphere.html
index f98e64f146..ec2e458b07 100644
--- a/doc/fix_npt_asphere.html
+++ b/doc/fix_npt_asphere.html
@@ -1,183 +1,338 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
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-
-
-<HR>
-
-<H3>fix npt/asphere command 
-</H3>
-<H3>fix npt/asphere/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID npt/asphere keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>npt/asphere = style name of this fix command
-<LI>additional thermostat and barostat related keyword/value pairs from the <A HREF = "fix_nh.html">fix npt</A> command can be appended 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all npt/asphere temp 300.0 300.0 100.0 iso 0.0 0.0 1000.0
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix npt/asphere command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-npt-asphere-command">
+<span id="index-0"></span><h1>fix npt/asphere command<a class="headerlink" href="#fix-npt-asphere-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-npt-asphere-omp-command">
+<h1>fix npt/asphere/omp command<a class="headerlink" href="#fix-npt-asphere-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID npt/asphere keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>npt/asphere = style name of this fix command</li>
+<li>additional thermostat and barostat related keyword/value pairs from the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> command can be appended</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all npt/asphere temp 300.0 300.0 100.0 iso 0.0 0.0 1000.0
 fix 2 all npt/asphere temp 300.0 300.0 100.0 x 5.0 5.0 1000.0
 fix 2 all npt/asphere temp 300.0 300.0 100.0 x 5.0 5.0 1000.0 drag 0.2
-fix 2 water npt/asphere temp 300.0 300.0 100.0 aniso 0.0 0.0 1000.0 dilate partial 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Perform constant NPT integration to update position, velocity,
+fix 2 water npt/asphere temp 300.0 300.0 100.0 aniso 0.0 0.0 1000.0 dilate partial
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform constant NPT integration to update position, velocity,
 orientation, and angular velocity each timestep for aspherical or
 ellipsoidal particles in the group using a Nose/Hoover temperature
 thermostat and Nose/Hoover pressure barostat.  P is pressure; T is
 temperature.  This creates a system trajectory consistent with the
-isothermal-isobaric ensemble.
-</P>
-<P>This fix differs from the <A HREF = "fix_nh.html">fix npt</A> command, which
-assumes point particles and only updates their position and velocity.
-</P>
-<P>The thermostat is applied to both the translational and rotational
+isothermal-isobaric ensemble.</p>
+<p>This fix differs from the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> command, which
+assumes point particles and only updates their position and velocity.</p>
+<p>The thermostat is applied to both the translational and rotational
 degrees of freedom for the aspherical particles, assuming a compute is
 used which calculates a temperature that includes the rotational
 degrees of freedom (see below).  The translational degrees of freedom
 can also have a bias velocity removed from them before thermostatting
-takes place; see the description below.
-</P>
-<P>Additional parameters affecting the thermostat and barostat are
-specified by keywords and values documented with the <A HREF = "fix_nh.html">fix
-npt</A> command.  See, for example, discussion of the <I>temp</I>,
-<I>iso</I>, <I>aniso</I>, and <I>dilate</I> keywords.
-</P>
-<P>The particles in the fix group are the only ones whose velocities and
+takes place; see the description below.</p>
+<p>Additional parameters affecting the thermostat and barostat are
+specified by keywords and values documented with the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> command.  See, for example, discussion of the <em>temp</em>,
+<em>iso</em>, <em>aniso</em>, and <em>dilate</em> keywords.</p>
+<p>The particles in the fix group are the only ones whose velocities and
 positions are updated by the velocity/position update portion of the
-NPT integration.
-</P>
-<P>Regardless of what particles are in the fix group, a global pressure is
+NPT integration.</p>
+<p>Regardless of what particles are in the fix group, a global pressure is
 computed for all particles.  Similarly, when the size of the simulation
 box is changed, all particles are re-scaled to new positions, unless the
-keyword <I>dilate</I> is specified with a value of <I>partial</I>, in which case
+keyword <em>dilate</em> is specified with a value of <em>partial</em>, in which case
 only the particles in the fix group are re-scaled.  The latter can be
 useful for leaving the coordinates of particles in a solid substrate
-unchanged and controlling the pressure of a surrounding fluid.
-</P>
-<HR>
-
-<P>This fix computes a temperature and pressure each timestep.  To do
-this, the fix creates its own computes of style "temp/asphere" and 
-"pressure", as if these commands had been issued:
-</P>
-<PRE>compute fix-ID_temp all temp/asphere
-compute fix-ID_press all pressure fix-ID_temp 
-</PRE>
-<P>See the <A HREF = "compute_temp_asphere.html">compute temp/asphere</A> and <A HREF = "compute_pressure.html">compute
-pressure</A> commands for details.  Note that the
-IDs of the new computes are the fix-ID + underscore + "temp" or fix_ID
-+ underscore + "press", and the group for the new computes is "all"
-since pressure is computed for the entire system.
-</P>
-<P>Note that these are NOT the computes used by thermodynamic output (see
-the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>
-and <I>thermo_press</I>.  This means you can change the attributes of this
-fix's temperature or pressure via the
-<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
-or pressure during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
-custom</A> command using the appropriate compute-ID.
-It also means that changing attributes of <I>thermo_temp</I> or
-<I>thermo_press</I> will have no effect on this fix.
-</P>
-<P>Like other fixes that perform thermostatting, this fix can be used
-with <A HREF = "compute.html">compute commands</A> that calculate a temperature
-after removing a "bias" from the atom velocities.  E.g. removing the
+unchanged and controlling the pressure of a surrounding fluid.</p>
+<hr class="docutils" />
+<p>This fix computes a temperature and pressure each timestep.  To do
+this, the fix creates its own computes of style &#8220;temp/asphere&#8221; and
+&#8220;pressure&#8221;, as if these commands had been issued:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp all temp/asphere
+compute fix-ID_press all pressure fix-ID_temp
+</pre></div>
+</div>
+<p>See the <a class="reference internal" href="compute_temp_asphere.html"><em>compute temp/asphere</em></a> and <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> commands for details.  Note that the
+IDs of the new computes are the fix-ID + underscore + &#8220;temp&#8221; or fix_ID
++ underscore + &#8220;press&#8221;, and the group for the new computes is &#8220;all&#8221;
+since pressure is computed for the entire system.</p>
+<p>Note that these are NOT the computes used by thermodynamic output (see
+the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>
+and <em>thermo_press</em>.  This means you can change the attributes of this
+fix&#8217;s temperature or pressure via the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
+or pressure during thermodynamic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
+It also means that changing attributes of <em>thermo_temp</em> or
+<em>thermo_press</em> will have no effect on this fix.</p>
+<p>Like other fixes that perform thermostatting, this fix can be used
+with <a class="reference internal" href="compute.html"><em>compute commands</em></a> that calculate a temperature
+after removing a &#8220;bias&#8221; from the atom velocities.  E.g. removing the
 center-of-mass velocity from a group of atoms or only calculating
 temperature on the x-component of velocity or only calculating
 temperature for atoms in a geometric region.  This is not done by
-default, but only if the <A HREF = "fix_modify.html">fix_modify</A> command is used
+default, but only if the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command is used
 to assign a temperature compute to this fix that includes such a bias
-term.  See the doc pages for individual <A HREF = "compute.html">compute
-commands</A> to determine which ones include a bias.  In
+term.  See the doc pages for individual <a class="reference internal" href="compute.html"><em>compute commands</em></a> to determine which ones include a bias.  In
 this case, the thermostat works in the following manner: the current
 temperature is calculated taking the bias into account, bias is
 removed from each atom, thermostatting is performed on the remaining
-thermal degrees of freedom, and the bias is added back in.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+thermal degrees of freedom, and the bias is added back in.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>This fix writes the state of the Nose/Hoover thermostat and barostat
-to <A HREF = "restart.html">binary restart files</A>.  See the
-<A HREF = "read_restart.html">read_restart</A> command for info on how to re-specify
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>This fix writes the state of the Nose/Hoover thermostat and barostat
+to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  See the
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for info on how to re-specify
 a fix in an input script that reads a restart file, so that the
-operation of the fix continues in an uninterrupted fashion.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> and <I>press</I> options are
+operation of the fix continues in an uninterrupted fashion.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> and <em>press</em> options are
 supported by this fix.  You can use them to assign a
-<A HREF = "compute.html">compute</A> you have defined to this fix which will be used
+<a class="reference internal" href="compute.html"><em>compute</em></a> you have defined to this fix which will be used
 in its thermostatting or barostatting procedure.  If you do this, note
 that the kinetic energy derived from the compute temperature should be
 consistent with the virial term computed using all atoms for the
 pressure.  LAMMPS will warn you if you choose to compute temperature
-on a subset of atoms.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+on a subset of atoms.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
 fix to add the energy change induced by Nose/Hoover thermostatting and
-barostatting to the system's potential energy as part of
-<A HREF = "thermo_style.html">thermodynamic output</A>.
-</P>
-<P>This fix computes the same global scalar and global vector of
-quantities as does the <A HREF = "fix_nh.html">fix npt</A> command.
-</P>
-<P>This fix can ramp its target temperature and pressure over multiple
-runs, using the <I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A>
-command.  See the <A HREF = "run.html">run</A> command for details of how to do
-this.
-</P>
-<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the ASPHERE package.  It is only enabled if LAMMPS
-was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>This fix requires that atoms store torque and angular momementum and a
-quaternion as defined by the <A HREF = "atom_style.html">atom_style ellipsoid</A>
-command.
-</P>
-<P>All particles in the group must be finite-size.  They cannot be point
+barostatting to the system&#8217;s potential energy as part of
+<a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
+<p>This fix computes the same global scalar and global vector of
+quantities as does the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> command.</p>
+<p>This fix can ramp its target temperature and pressure over multiple
+runs, using the <em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a>
+command.  See the <a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do
+this.</p>
+<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the ASPHERE package.  It is only enabled if LAMMPS
+was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>This fix requires that atoms store torque and angular momementum and a
+quaternion as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a>
+command.</p>
+<p>All particles in the group must be finite-size.  They cannot be point
 particles, but they can be aspherical or spherical as defined by their
-shape attribute.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nh.html">fix npt</A>, <A HREF = "fix_nve_asphere.html">fix nve_asphere</A>, <A HREF = "fix_nvt_asphere.html">fix
-nvt_asphere</A>, <A HREF = "fix_modify.html">fix_modify</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+shape attribute.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, <a class="reference internal" href="fix_nve_asphere.html"><em>fix nve_asphere</em></a>, <a class="reference internal" href="fix_nvt_asphere.html"><em>fix nvt_asphere</em></a>, <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
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\ No newline at end of file
diff --git a/doc/fix_npt_sphere.html b/doc/fix_npt_sphere.html
index ff49496068..5f3e4eea1e 100644
--- a/doc/fix_npt_sphere.html
+++ b/doc/fix_npt_sphere.html
@@ -1,178 +1,334 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix npt/sphere command 
-</H3>
-<H3>fix npt/sphere/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID npt/sphere keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>npt/sphere = style name of this fix command
-<LI>additional thermostat and barostat related keyword/value pairs from the <A HREF = "fix_nh.html">fix npt</A> command can be appended 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all npt/sphere temp 300.0 300.0 100.0 iso 0.0 0.0 1000.0
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix npt/sphere command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-npt-sphere-command">
+<span id="index-0"></span><h1>fix npt/sphere command<a class="headerlink" href="#fix-npt-sphere-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-npt-sphere-omp-command">
+<h1>fix npt/sphere/omp command<a class="headerlink" href="#fix-npt-sphere-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID npt/sphere keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>npt/sphere = style name of this fix command</li>
+<li>additional thermostat and barostat related keyword/value pairs from the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> command can be appended</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all npt/sphere temp 300.0 300.0 100.0 iso 0.0 0.0 1000.0
 fix 2 all npt/sphere temp 300.0 300.0 100.0 x 5.0 5.0 1000.0
 fix 2 all npt/sphere temp 300.0 300.0 100.0 x 5.0 5.0 1000.0 drag 0.2
-fix 2 water npt/sphere temp 300.0 300.0 100.0 aniso 0.0 0.0 1000.0 dilate partial 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Perform constant NPT integration to update position, velocity, and
+fix 2 water npt/sphere temp 300.0 300.0 100.0 aniso 0.0 0.0 1000.0 dilate partial
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform constant NPT integration to update position, velocity, and
 angular velocity each timestep for finite-sizex spherical particles in
 the group using a Nose/Hoover temperature thermostat and Nose/Hoover
 pressure barostat.  P is pressure; T is temperature.  This creates a
-system trajectory consistent with the isothermal-isobaric ensemble.
-</P>
-<P>This fix differs from the <A HREF = "fix_nh.html">fix npt</A> command, which
-assumes point particles and only updates their position and velocity.
-</P>
-<P>The thermostat is applied to both the translational and rotational
+system trajectory consistent with the isothermal-isobaric ensemble.</p>
+<p>This fix differs from the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> command, which
+assumes point particles and only updates their position and velocity.</p>
+<p>The thermostat is applied to both the translational and rotational
 degrees of freedom for the spherical particles, assuming a compute is
 used which calculates a temperature that includes the rotational
 degrees of freedom (see below).  The translational degrees of freedom
 can also have a bias velocity removed from them before thermostatting
-takes place; see the description below.
-</P>
-<P>Additional parameters affecting the thermostat and barostat are
-specified by keywords and values documented with the <A HREF = "fix_nh.html">fix
-npt</A> command.  See, for example, discussion of the <I>temp</I>,
-<I>iso</I>, <I>aniso</I>, and <I>dilate</I> keywords.
-</P>
-<P>The particles in the fix group are the only ones whose velocities and
+takes place; see the description below.</p>
+<p>Additional parameters affecting the thermostat and barostat are
+specified by keywords and values documented with the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> command.  See, for example, discussion of the <em>temp</em>,
+<em>iso</em>, <em>aniso</em>, and <em>dilate</em> keywords.</p>
+<p>The particles in the fix group are the only ones whose velocities and
 positions are updated by the velocity/position update portion of the
-NPT integration.
-</P>
-<P>Regardless of what particles are in the fix group, a global pressure is
+NPT integration.</p>
+<p>Regardless of what particles are in the fix group, a global pressure is
 computed for all particles.  Similarly, when the size of the simulation
 box is changed, all particles are re-scaled to new positions, unless the
-keyword <I>dilate</I> is specified with a value of <I>partial</I>, in which case
+keyword <em>dilate</em> is specified with a value of <em>partial</em>, in which case
 only the particles in the fix group are re-scaled.  The latter can be
 useful for leaving the coordinates of particles in a solid substrate
-unchanged and controlling the pressure of a surrounding fluid.
-</P>
-<HR>
-
-<P>This fix computes a temperature and pressure each timestep.  To do
-this, the fix creates its own computes of style "temp/sphere" and 
-"pressure", as if these commands had been issued:
-</P>
-<PRE>compute fix-ID_temp all temp/sphere
-compute fix-ID_press all pressure fix-ID_temp 
-</PRE>
-<P>See the <A HREF = "compute_temp_sphere.html">compute temp/sphere</A> and <A HREF = "compute_pressure.html">compute
-pressure</A> commands for details.  Note that the
-IDs of the new computes are the fix-ID + underscore + "temp" or fix_ID
-+ underscore + "press", and the group for the new computes is "all"
-since pressure is computed for the entire system.
-</P>
-<P>Note that these are NOT the computes used by thermodynamic output (see
-the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>
-and <I>thermo_press</I>.  This means you can change the attributes of this
-fix's temperature or pressure via the
-<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
-or pressure during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
-custom</A> command using the appropriate compute-ID.
-It also means that changing attributes of <I>thermo_temp</I> or
-<I>thermo_press</I> will have no effect on this fix.
-</P>
-<P>Like other fixes that perform thermostatting, this fix can be used
-with <A HREF = "compute.html">compute commands</A> that calculate a temperature
-after removing a "bias" from the atom velocities.  E.g. removing the
+unchanged and controlling the pressure of a surrounding fluid.</p>
+<hr class="docutils" />
+<p>This fix computes a temperature and pressure each timestep.  To do
+this, the fix creates its own computes of style &#8220;temp/sphere&#8221; and
+&#8220;pressure&#8221;, as if these commands had been issued:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp all temp/sphere
+compute fix-ID_press all pressure fix-ID_temp
+</pre></div>
+</div>
+<p>See the <a class="reference internal" href="compute_temp_sphere.html"><em>compute temp/sphere</em></a> and <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> commands for details.  Note that the
+IDs of the new computes are the fix-ID + underscore + &#8220;temp&#8221; or fix_ID
++ underscore + &#8220;press&#8221;, and the group for the new computes is &#8220;all&#8221;
+since pressure is computed for the entire system.</p>
+<p>Note that these are NOT the computes used by thermodynamic output (see
+the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>
+and <em>thermo_press</em>.  This means you can change the attributes of this
+fix&#8217;s temperature or pressure via the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
+or pressure during thermodynamic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
+It also means that changing attributes of <em>thermo_temp</em> or
+<em>thermo_press</em> will have no effect on this fix.</p>
+<p>Like other fixes that perform thermostatting, this fix can be used
+with <a class="reference internal" href="compute.html"><em>compute commands</em></a> that calculate a temperature
+after removing a &#8220;bias&#8221; from the atom velocities.  E.g. removing the
 center-of-mass velocity from a group of atoms or only calculating
 temperature on the x-component of velocity or only calculating
 temperature for atoms in a geometric region.  This is not done by
-default, but only if the <A HREF = "fix_modify.html">fix_modify</A> command is used
+default, but only if the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command is used
 to assign a temperature compute to this fix that includes such a bias
-term.  See the doc pages for individual <A HREF = "compute.html">compute
-commands</A> to determine which ones include a bias.  In
+term.  See the doc pages for individual <a class="reference internal" href="compute.html"><em>compute commands</em></a> to determine which ones include a bias.  In
 this case, the thermostat works in the following manner: the current
 temperature is calculated taking the bias into account, bias is
 removed from each atom, thermostatting is performed on the remaining
-thermal degrees of freedom, and the bias is added back in.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+thermal degrees of freedom, and the bias is added back in.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>This fix writes the state of the Nose/Hoover thermostat and barostat
-to <A HREF = "restart.html">binary restart files</A>.  See the
-<A HREF = "read_restart.html">read_restart</A> command for info on how to re-specify
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>This fix writes the state of the Nose/Hoover thermostat and barostat
+to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  See the
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for info on how to re-specify
 a fix in an input script that reads a restart file, so that the
-operation of the fix continues in an uninterrupted fashion.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> and <I>press</I> options are
+operation of the fix continues in an uninterrupted fashion.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> and <em>press</em> options are
 supported by this fix.  You can use them to assign a
-<A HREF = "compute.html">compute</A> you have defined to this fix which will be used
+<a class="reference internal" href="compute.html"><em>compute</em></a> you have defined to this fix which will be used
 in its thermostatting or barostatting procedure.  If you do this, note
 that the kinetic energy derived from the compute temperature should be
 consistent with the virial term computed using all atoms for the
 pressure.  LAMMPS will warn you if you choose to compute temperature
-on a subset of atoms.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+on a subset of atoms.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
 fix to add the energy change induced by Nose/Hoover thermostatting and
-barostatting to the system's potential energy as part of
-<A HREF = "thermo_style.html">thermodynamic output</A>.
-</P>
-<P>This fix computes the same global scalar and global vector of
-quantities as does the <A HREF = "fix_nh.html">fix npt</A> command.
-</P>
-<P>This fix can ramp its target temperature and pressure over multiple
-runs, using the <I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A>
-command.  See the <A HREF = "run.html">run</A> command for details of how to do
-this.
-</P>
-<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix requires that atoms store torque and angular velocity (omega)
-and a radius as defined by the <A HREF = "atom_style.html">atom_style sphere</A>
-command.
-</P>
-<P>All particles in the group must be finite-size spheres.  They cannot
-be point particles.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nh.html">fix npt</A>, <A HREF = "fix_nve_sphere.html">fix nve_sphere</A>, <A HREF = "fix_nvt_sphere.html">fix
-nvt_sphere</A>, <A HREF = "fix_npt_asphere.html">fix
-npt_asphere</A>, <A HREF = "fix_modify.html">fix_modify</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+barostatting to the system&#8217;s potential energy as part of
+<a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
+<p>This fix computes the same global scalar and global vector of
+quantities as does the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> command.</p>
+<p>This fix can ramp its target temperature and pressure over multiple
+runs, using the <em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a>
+command.  See the <a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do
+this.</p>
+<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix requires that atoms store torque and angular velocity (omega)
+and a radius as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a>
+command.</p>
+<p>All particles in the group must be finite-size spheres.  They cannot
+be point particles.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, <a class="reference internal" href="fix_nve_sphere.html"><em>fix nve_sphere</em></a>, <a class="reference internal" href="fix_nvt_sphere.html"><em>fix nvt_sphere</em></a>, <a class="reference internal" href="fix_npt_asphere.html"><em>fix npt_asphere</em></a>, <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
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+        var DOCUMENTATION_OPTIONS = {
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+</html>
\ No newline at end of file
diff --git a/doc/fix_nve.html b/doc/fix_nve.html
index fbb4520858..290eaa84eb 100644
--- a/doc/fix_nve.html
+++ b/doc/fix_nve.html
@@ -1,81 +1,260 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix nve command 
-</H3>
-<H3>fix nve/cuda command 
-</H3>
-<H3>fix nve/kk command 
-</H3>
-<H3>fix nve/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID nve 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>nve = style name of this fix command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all nve 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Perform constant NVE integration to update position and velocity for
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix nve command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-nve-command">
+<span id="index-0"></span><h1>fix nve command<a class="headerlink" href="#fix-nve-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-nve-cuda-command">
+<h1>fix nve/cuda command<a class="headerlink" href="#fix-nve-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-nve-kk-command">
+<h1>fix nve/kk command<a class="headerlink" href="#fix-nve-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-nve-omp-command">
+<h1>fix nve/omp command<a class="headerlink" href="#fix-nve-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nve
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>nve = style name of this fix command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all nve
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform constant NVE integration to update position and velocity for
 atoms in the group each timestep.  V is volume; E is energy.  This
 creates a system trajectory consistent with the microcanonical
-ensemble.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+ensemble.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_nh.html">fix npt</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
+This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
+            FILE_SUFFIX:'.html',
+            HAS_SOURCE:  true
+        };
+    </script>
+      <script type="text/javascript" src="_static/jquery.js"></script>
+      <script type="text/javascript" src="_static/underscore.js"></script>
+      <script type="text/javascript" src="_static/doctools.js"></script>
+      <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
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+      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script>
+      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
+
+  
+
+  
+  
+    <script type="text/javascript" src="_static/js/theme.js"></script>
+  
+
+  
+  
+  <script type="text/javascript">
+      jQuery(function () {
+          SphinxRtdTheme.StickyNav.enable();
+      });
+  </script>
+   
+
+</body>
+</html>
\ No newline at end of file
diff --git a/doc/fix_nve_asphere.html b/doc/fix_nve_asphere.html
index 8b5ea4a3f5..9c0b70dfa1 100644
--- a/doc/fix_nve_asphere.html
+++ b/doc/fix_nve_asphere.html
@@ -1,65 +1,242 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
+  <meta charset="utf-8">
+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
+  <title>fix nve/asphere command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
+
+  
+  
+
+  
+
+  
+  
+    
+
+  
+
+  
+  
+    <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
+  
+
+  
+    <link rel="stylesheet" href="_static/sphinxcontrib-images/LightBox2/lightbox2/css/lightbox.css" type="text/css" />
+  
+
+  
+    <link rel="top" title="LAMMPS 15 May 2015 version documentation" href="index.html"/> 
+
+  
+  <script src="_static/js/modernizr.min.js"></script>
+
+</head>
+
+<body class="wy-body-for-nav" role="document">
+
+  <div class="wy-grid-for-nav">
+
+    
+    <nav data-toggle="wy-nav-shift" class="wy-nav-side">
+      <div class="wy-side-nav-search">
+        
+
+        
+          <a href="Manual.html" class="icon icon-home"> LAMMPS
+        
+
+        
+        </a>
+
+        
+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
+    <input type="hidden" name="check_keywords" value="yes" />
+    <input type="hidden" name="area" value="default" />
+  </form>
+</div>
+
+        
+      </div>
+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix nve/asphere command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID nve/asphere 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>nve/asphere = style name of this fix command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all nve/asphere 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Perform constant NVE integration to update position, velocity,
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix nve/asphere command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-nve-asphere-command">
+<span id="index-0"></span><h1>fix nve/asphere command<a class="headerlink" href="#fix-nve-asphere-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nve/asphere
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>nve/asphere = style name of this fix command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all nve/asphere
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform constant NVE integration to update position, velocity,
 orientation, and angular velocity for aspherical particles in the
 group each timestep.  V is volume; E is energy.  This creates a system
-trajectory consistent with the microcanonical ensemble.
-</P>
-<P>This fix differs from the <A HREF = "fix_nve.html">fix nve</A> command, which
-assumes point particles and only updates their position and velocity.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+trajectory consistent with the microcanonical ensemble.</p>
+<p>This fix differs from the <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> command, which
+assumes point particles and only updates their position and velocity.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B> 
-</P>
-<P>This fix is part of the ASPHERE package.  It is only enabled if LAMMPS
-was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>This fix requires that atoms store torque and angular momementum and a
-quaternion as defined by the <A HREF = "atom_style.html">atom_style ellipsoid</A>
-command.
-</P>
-<P>All particles in the group must be finite-size.  They cannot be point
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
+This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the ASPHERE package.  It is only enabled if LAMMPS
+was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>This fix requires that atoms store torque and angular momementum and a
+quaternion as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a>
+command.</p>
+<p>All particles in the group must be finite-size.  They cannot be point
 particles, but they can be aspherical or spherical as defined by their
-shape attribute.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nve_sphere.html">fix nve/sphere</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+shape attribute.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nve_sphere.html"><em>fix nve/sphere</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
+            FILE_SUFFIX:'.html',
+            HAS_SOURCE:  true
+        };
+    </script>
+      <script type="text/javascript" src="_static/jquery.js"></script>
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+</html>
\ No newline at end of file
diff --git a/doc/fix_nve_asphere_noforce.html b/doc/fix_nve_asphere_noforce.html
index 4dd6f31ad6..d3dd0e2f96 100644
--- a/doc/fix_nve_asphere_noforce.html
+++ b/doc/fix_nve_asphere_noforce.html
@@ -1,70 +1,243 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
+  <meta charset="utf-8">
+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
+  <title>fix nve/asphere/noforce command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
+
+  
+  
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+  
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+  
+  
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+  
+    <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
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+</head>
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+        
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+        
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+        </a>
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+        
+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
+    <input type="hidden" name="check_keywords" value="yes" />
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+  </form>
+</div>
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+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix nve/asphere/noforce command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID nve/asphere/noforce 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>nve/asphere/noforce = style name of this fix command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<P>fix 1 all nve/asphere/noforce
-</P>
-<P><B>Description:</B>
-</P>
-<P>Perform updates of position and orientation, but not velocity or
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix nve/asphere/noforce command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-nve-asphere-noforce-command">
+<span id="index-0"></span><h1>fix nve/asphere/noforce command<a class="headerlink" href="#fix-nve-asphere-noforce-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nve/asphere/noforce
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>nve/asphere/noforce = style name of this fix command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<p>fix 1 all nve/asphere/noforce</p>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform updates of position and orientation, but not velocity or
 angular momentum for atoms in the group each timestep.  In other
 words, the force and torque on the atoms is ignored and their velocity
 and angular momentum are not updated.  The atom velocities and
-angularm momenta are used to update their positions and orientation.
-</P>
-<P>This is useful as an implicit time integrator for Fast Lubrication
+angularm momenta are used to update their positions and orientation.</p>
+<p>This is useful as an implicit time integrator for Fast Lubrication
 Dynamics, since the velocity and angular momentum are updated by the
-<A HREF = "pair_lubricateU.txt">pair_style lubricuteU</A> command.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+<a class="reference external" href="pair_lubricateU.txt">pair_style lubricuteU</a> command.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B> 
-</P>
-<P>This fix is part of the ASPHERE package.  It is only enabled if LAMMPS
-was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>This fix requires that atoms store torque and angular momementum and a
-quaternion as defined by the <A HREF = "atom_style.html">atom_style ellipsoid</A>
-command.
-</P>
-<P>All particles in the group must be finite-size.  They cannot be point
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
+This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the ASPHERE package.  It is only enabled if LAMMPS
+was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>This fix requires that atoms store torque and angular momementum and a
+quaternion as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a>
+command.</p>
+<p>All particles in the group must be finite-size.  They cannot be point
 particles, but they can be aspherical or spherical as defined by their
-shape attribute.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nve_noforce.html">fix nve/noforce</A>, <A HREF = "fix_nve_asphere.html">fix
-nve/asphere</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+shape attribute.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nve_noforce.html"><em>fix nve/noforce</em></a>, <a class="reference internal" href="fix_nve_asphere.html"><em>fix nve/asphere</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
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+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
+            FILE_SUFFIX:'.html',
+            HAS_SOURCE:  true
+        };
+    </script>
+      <script type="text/javascript" src="_static/jquery.js"></script>
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+          SphinxRtdTheme.StickyNav.enable();
+      });
+  </script>
+   
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+</body>
+</html>
\ No newline at end of file
diff --git a/doc/fix_nve_body.html b/doc/fix_nve_body.html
index fc7fe3dd6a..c8d75841a4 100644
--- a/doc/fix_nve_body.html
+++ b/doc/fix_nve_body.html
@@ -1,67 +1,242 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
+  <meta charset="utf-8">
+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
+  <title>fix nve/body command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
+
+  
+  
+
+  
+
+  
+  
+    
+
+  
+
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+  
+    <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
+  
+
+  
+    <link rel="stylesheet" href="_static/sphinxcontrib-images/LightBox2/lightbox2/css/lightbox.css" type="text/css" />
+  
+
+  
+    <link rel="top" title="LAMMPS 15 May 2015 version documentation" href="index.html"/> 
+
+  
+  <script src="_static/js/modernizr.min.js"></script>
+
+</head>
+
+<body class="wy-body-for-nav" role="document">
+
+  <div class="wy-grid-for-nav">
+
+    
+    <nav data-toggle="wy-nav-shift" class="wy-nav-side">
+      <div class="wy-side-nav-search">
+        
+
+        
+          <a href="Manual.html" class="icon icon-home"> LAMMPS
+        
+
+        
+        </a>
+
+        
+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
+    <input type="hidden" name="check_keywords" value="yes" />
+    <input type="hidden" name="area" value="default" />
+  </form>
+</div>
+
+        
+      </div>
+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix nve/body command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID nve/body 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>nve/body = style name of this fix command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all nve/body 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Perform constant NVE integration to update position, velocity,
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix nve/body command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-nve-body-command">
+<span id="index-0"></span><h1>fix nve/body command<a class="headerlink" href="#fix-nve-body-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nve/body
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>nve/body = style name of this fix command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all nve/body
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform constant NVE integration to update position, velocity,
 orientation, and angular velocity for body particles in the group each
 timestep.  V is volume; E is energy.  This creates a system trajectory
-consistent with the microcanonical ensemble.  See <A HREF = "Section_howto.html#howto_14">Section_howto
-14</A> of the manual and the <A HREF = "body.html">body</A>
-doc page for more details on using body particles.
-</P>
-<P>This fix differs from the <A HREF = "fix_nve.html">fix nve</A> command, which
-assumes point particles and only updates their position and velocity.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+consistent with the microcanonical ensemble.  See <a class="reference internal" href="Section_howto.html#howto-14"><span>Section_howto 14</span></a> of the manual and the <a class="reference internal" href="body.html"><em>body</em></a>
+doc page for more details on using body particles.</p>
+<p>This fix differs from the <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> command, which
+assumes point particles and only updates their position and velocity.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B> 
-</P>
-<P>This fix is part of the BODY package.  It is only enabled if LAMMPS
-was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>This fix requires that atoms store torque and angular momementum and a
-quaternion as defined by the <A HREF = "atom_style.html">atom_style body</A>
-command.
-</P>
-<P>All particles in the group must be body particles.  They cannot be
-point particles.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nve_sphere.html">fix nve/sphere</A>, <A HREF = "fix_nve_asphere.html">fix
-nve/asphere</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
+This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the BODY package.  It is only enabled if LAMMPS
+was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>This fix requires that atoms store torque and angular momementum and a
+quaternion as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style body</em></a>
+command.</p>
+<p>All particles in the group must be body particles.  They cannot be
+point particles.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nve_sphere.html"><em>fix nve/sphere</em></a>, <a class="reference internal" href="fix_nve_asphere.html"><em>fix nve/asphere</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
+            FILE_SUFFIX:'.html',
+            HAS_SOURCE:  true
+        };
+    </script>
+      <script type="text/javascript" src="_static/jquery.js"></script>
+      <script type="text/javascript" src="_static/underscore.js"></script>
+      <script type="text/javascript" src="_static/doctools.js"></script>
+      <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
+      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/jquery-1.11.0.min.js"></script>
+      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script>
+      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
+
+  
+
+  
+  
+    <script type="text/javascript" src="_static/js/theme.js"></script>
+  
+
+  
+  
+  <script type="text/javascript">
+      jQuery(function () {
+          SphinxRtdTheme.StickyNav.enable();
+      });
+  </script>
+   
+
+</body>
+</html>
\ No newline at end of file
diff --git a/doc/fix_nve_eff.html b/doc/fix_nve_eff.html
index 80b1509242..9713082723 100644
--- a/doc/fix_nve_eff.html
+++ b/doc/fix_nve_eff.html
@@ -1,59 +1,235 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
+  <meta charset="utf-8">
+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
+  <title>fix nve/eff command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
+
+  
+  
+
+  
+
+  
+  
+    
+
+  
+
+  
+  
+    <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
+  
+
+  
+    <link rel="stylesheet" href="_static/sphinxcontrib-images/LightBox2/lightbox2/css/lightbox.css" type="text/css" />
+  
+
+  
+    <link rel="top" title="LAMMPS 15 May 2015 version documentation" href="index.html"/> 
+
+  
+  <script src="_static/js/modernizr.min.js"></script>
+
+</head>
+
+<body class="wy-body-for-nav" role="document">
+
+  <div class="wy-grid-for-nav">
+
+    
+    <nav data-toggle="wy-nav-shift" class="wy-nav-side">
+      <div class="wy-side-nav-search">
+        
+
+        
+          <a href="Manual.html" class="icon icon-home"> LAMMPS
+        
+
+        
+        </a>
+
+        
+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
+    <input type="hidden" name="check_keywords" value="yes" />
+    <input type="hidden" name="area" value="default" />
+  </form>
+</div>
+
+        
+      </div>
+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix nve/eff command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID nve/eff 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>nve/eff = style name of this fix command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all nve/eff 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Perform constant NVE integration to update position and velocity for
-nuclei and electrons in the group for the <A HREF = "pair_eff.html">electron force
-field</A> model.  V is volume; E is energy.  This creates a
-system trajectory consistent with the microcanonical ensemble.
-</P>
-<P>The operation of this fix is exactly like that described by the <A HREF = "fix_nve.html">fix
-nve</A> command, except that the radius and radial velocity
-of electrons are also updated.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix nve/eff command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-nve-eff-command">
+<span id="index-0"></span><h1>fix nve/eff command<a class="headerlink" href="#fix-nve-eff-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nve/eff
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>nve/eff = style name of this fix command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all nve/eff
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform constant NVE integration to update position and velocity for
+nuclei and electrons in the group for the <a class="reference internal" href="pair_eff.html"><em>electron force field</em></a> model.  V is volume; E is energy.  This creates a
+system trajectory consistent with the microcanonical ensemble.</p>
+<p>The operation of this fix is exactly like that described by the <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> command, except that the radius and radial velocity
+of electrons are also updated.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the USER-EFF package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nh_eff.html">fix nvt/eff</A>, <A HREF = "fix_nh_eff.html">fix
-npt/eff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
+This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the USER-EFF package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nh_eff.html"><em>fix nvt/eff</em></a>, <a class="reference internal" href="fix_nh_eff.html"><em>fix npt/eff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
+            FILE_SUFFIX:'.html',
+            HAS_SOURCE:  true
+        };
+    </script>
+      <script type="text/javascript" src="_static/jquery.js"></script>
+      <script type="text/javascript" src="_static/underscore.js"></script>
+      <script type="text/javascript" src="_static/doctools.js"></script>
+      <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
+      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/jquery-1.11.0.min.js"></script>
+      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script>
+      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
+
+  
+
+  
+  
+    <script type="text/javascript" src="_static/js/theme.js"></script>
+  
+
+  
+  
+  <script type="text/javascript">
+      jQuery(function () {
+          SphinxRtdTheme.StickyNav.enable();
+      });
+  </script>
+   
+
+</body>
+</html>
\ No newline at end of file
diff --git a/doc/fix_nve_limit.html b/doc/fix_nve_limit.html
index 13b40bb9e6..ddd641e83d 100644
--- a/doc/fix_nve_limit.html
+++ b/doc/fix_nve_limit.html
@@ -1,91 +1,273 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
+  <meta charset="utf-8">
+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
+  <title>fix nve/limit command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
+
+  
+  
+
+  
+
+  
+  
+    
+
+  
+
+  
+  
+    <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
+  
+
+  
+    <link rel="stylesheet" href="_static/sphinxcontrib-images/LightBox2/lightbox2/css/lightbox.css" type="text/css" />
+  
+
+  
+    <link rel="top" title="LAMMPS 15 May 2015 version documentation" href="index.html"/> 
+
+  
+  <script src="_static/js/modernizr.min.js"></script>
+
+</head>
+
+<body class="wy-body-for-nav" role="document">
+
+  <div class="wy-grid-for-nav">
+
+    
+    <nav data-toggle="wy-nav-shift" class="wy-nav-side">
+      <div class="wy-side-nav-search">
+        
+
+        
+          <a href="Manual.html" class="icon icon-home"> LAMMPS
+        
+
+        
+        </a>
+
+        
+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
+    <input type="hidden" name="check_keywords" value="yes" />
+    <input type="hidden" name="area" value="default" />
+  </form>
+</div>
+
+        
+      </div>
+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix nve/limit command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID nve/limit xmax 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>nve = style name of this fix command
-<LI>xmax = maximum distance an atom can move in one timestep (distance units) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all nve/limit 0.1 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Perform constant NVE updates of position and velocity for atoms in the
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix nve/limit command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-nve-limit-command">
+<span id="index-0"></span><h1>fix nve/limit command<a class="headerlink" href="#fix-nve-limit-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nve/limit xmax
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>nve = style name of this fix command</li>
+<li>xmax = maximum distance an atom can move in one timestep (distance units)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all nve/limit 0.1
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform constant NVE updates of position and velocity for atoms in the
 group each timestep.  A limit is imposed on the maximum distance an
 atom can move in one timestep.  This is useful when starting a
 simulation with a configuration containing highly overlapped atoms.
 Normally this would generate huge forces which would blow atoms out of
-the simulation box, causing LAMMPS to stop with an error.
-</P>
-<P>Using this fix can overcome that problem.  Forces on atoms must still
+the simulation box, causing LAMMPS to stop with an error.</p>
+<p>Using this fix can overcome that problem.  Forces on atoms must still
 be computable (which typically means 2 atoms must have a separation
-distance > 0.0).  But large velocities generated by large forces are
-reset to a value that corresponds to a displacement of length <I>xmax</I>
-in a single timestep.  <I>Xmax</I> is specified in distance units; see the
-<A HREF = "units.html">units</A> command for details.  The value of <I>xmax</I> should be
+distance &gt; 0.0).  But large velocities generated by large forces are
+reset to a value that corresponds to a displacement of length <em>xmax</em>
+in a single timestep.  <em>Xmax</em> is specified in distance units; see the
+<a class="reference internal" href="units.html"><em>units</em></a> command for details.  The value of <em>xmax</em> should be
 consistent with the neighbor skin distance and the frequency of
 neighbor list re-building, so that pairwise interactions are not
 missed on successive timesteps as atoms move.  See the
-<A HREF = "neighbor.html">neighbor</A> and <A HREF = "neigh_modify.html">neigh_modify</A> commands
-for details.
-</P>
-<P>Note that if a velocity reset occurs the integrator will not conserve
+<a class="reference internal" href="neighbor.html"><em>neighbor</em></a> and <a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a> commands
+for details.</p>
+<p>Note that if a velocity reset occurs the integrator will not conserve
 energy.  On steps where no velocity resets occur, this integrator is
-exactly like the <A HREF = "fix_nve.html">fix nve</A> command.  Since forces are
+exactly like the <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> command.  Since forces are
 unaltered, pressures computed by thermodynamic output will still be
-very large for overlapped configurations.
-</P>
-<P>IMPORTANT NOTE: You should not use <A HREF = "fix_shake.html">fix shake</A> in
+very large for overlapped configurations.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">You should not use <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> in
 conjunction with this fix.  That is because fix shake applies
 contraint forces based on the predicted postitions of atoms after the
 next timestep.  It has no way of knowing the timestep may change due
 to this fix, which will cause the constraint forces to be invalid.  A
 better strategy is to turn off fix shake when performing initial
 dynamics that need this fix, then turn fix shake on when doing normal
-dynamics with a fixed-size timestep.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
-are relevant to this fix.
-</P>
-<P>This fix computes a global scalar which can be accessed by various
-<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
-count of how many updates of atom's velocity/position were limited by
+dynamics with a fixed-size timestep.</p>
+</div>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+are relevant to this fix.</p>
+<p>This fix computes a global scalar which can be accessed by various
+<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
+count of how many updates of atom&#8217;s velocity/position were limited by
 the maximum distance criterion.  This should be roughly the number of
 atoms so affected, except that updates occur at both the beginning and
 end of a timestep in a velocity Verlet timestepping algorithm.  This
 is a cumulative quantity for the current run, but is re-initialized to
 zero each time a run is performed.  The scalar value calculated by
-this fix is "extensive".
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nve_noforce.html">fix nve/noforce</A>,
-<A HREF = "pair_soft.html">pair_style soft</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+this fix is &#8220;extensive&#8221;.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nve_noforce.html"><em>fix nve/noforce</em></a>,
+<a class="reference internal" href="pair_soft.html"><em>pair_style soft</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+  </div>
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+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
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+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
+            FILE_SUFFIX:'.html',
+            HAS_SOURCE:  true
+        };
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+</html>
\ No newline at end of file
diff --git a/doc/fix_nve_line.html b/doc/fix_nve_line.html
index 9b18cfeaa3..a72d77cb93 100644
--- a/doc/fix_nve_line.html
+++ b/doc/fix_nve_line.html
@@ -1,62 +1,240 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
+  <meta charset="utf-8">
+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
+  <title>fix nve/line command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
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+    <nav data-toggle="wy-nav-shift" class="wy-nav-side">
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+        
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+        
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+        
+        </a>
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+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
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+      </div>
+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix nve/line command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID nve/line 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>nve/line = style name of this fix command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all nve/line 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Perform constant NVE integration to update position, velocity,
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix nve/line command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-nve-line-command">
+<span id="index-0"></span><h1>fix nve/line command<a class="headerlink" href="#fix-nve-line-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nve/line
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>nve/line = style name of this fix command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all nve/line
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform constant NVE integration to update position, velocity,
 orientation, and angular velocity for line segment particles in the
 group each timestep.  V is volume; E is energy.  This creates a system
 trajectory consistent with the microcanonical ensemble.  See
-<A HREF = "Section_howto.html">Section_howto 14</A> of the manual for an overview of
-using line segment particles.
-</P>
-<P>This fix differs from the <A HREF = "fix_nve.html">fix nve</A> command, which
-assumes point particles and only updates their position and velocity.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+<a class="reference internal" href="Section_howto.html"><em>Section_howto 14</em></a> of the manual for an overview of
+using line segment particles.</p>
+<p>This fix differs from the <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> command, which
+assumes point particles and only updates their position and velocity.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B> 
-</P>
-<P>This fix is part of the ASPHERE package.  It is only enabled if LAMMPS
-was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>This fix requires that particles be line segments as defined by the
-<A HREF = "atom_style.html">atom_style line</A> command.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nve_asphere.html">fix nve/asphere</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
+This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the ASPHERE package.  It is only enabled if LAMMPS
+was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>This fix requires that particles be line segments as defined by the
+<a class="reference internal" href="atom_style.html"><em>atom_style line</em></a> command.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nve_asphere.html"><em>fix nve/asphere</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
+            FILE_SUFFIX:'.html',
+            HAS_SOURCE:  true
+        };
+    </script>
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+   
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+</html>
\ No newline at end of file
diff --git a/doc/fix_nve_noforce.html b/doc/fix_nve_noforce.html
index 8150e5668a..b3001f574a 100644
--- a/doc/fix_nve_noforce.html
+++ b/doc/fix_nve_noforce.html
@@ -1,59 +1,241 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+<head>
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+  
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+
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+    <nav data-toggle="wy-nav-shift" class="wy-nav-side">
+      <div class="wy-side-nav-search">
+        
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+          <a href="Manual.html" class="icon icon-home"> LAMMPS
+        
+
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+        </a>
+
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+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
+    <input type="hidden" name="check_keywords" value="yes" />
+    <input type="hidden" name="area" value="default" />
+  </form>
+</div>
+
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+      </div>
+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix nve/noforce command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID nve 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>nve/noforce = style name of this fix command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 3 wall nve/noforce 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Perform updates of position, but not velocity for atoms in the group
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix nve/noforce command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-nve-noforce-command">
+<span id="index-0"></span><h1>fix nve/noforce command<a class="headerlink" href="#fix-nve-noforce-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nve
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>nve/noforce = style name of this fix command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 3 wall nve/noforce
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform updates of position, but not velocity for atoms in the group
 each timestep.  In other words, the force on the atoms is ignored and
 their velocity is not updated.  The atom velocities are used to update
-their positions.
-</P>
-<P>This can be useful for wall atoms, when you set their velocities, and
-want the wall to move (or stay stationary) in a prescribed fashion.
-</P>
-<P>This can also be accomplished via the <A HREF = "fix_setforce.html">fix setforce</A>
+their positions.</p>
+<p>This can be useful for wall atoms, when you set their velocities, and
+want the wall to move (or stay stationary) in a prescribed fashion.</p>
+<p>This can also be accomplished via the <a class="reference internal" href="fix_setforce.html"><em>fix setforce</em></a>
 command, but with fix nve/noforce, the forces on the wall atoms are
-unchanged, and can thus be printed by the <A HREF = "dump.html">dump</A> command or
-queried with an equal-style <A HREF = "variable.html">variable</A> that uses the
-fcm() group function to compute the total force on the group of atoms.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+unchanged, and can thus be printed by the <a class="reference internal" href="dump.html"><em>dump</em></a> command or
+queried with an equal-style <a class="reference internal" href="variable.html"><em>variable</em></a> that uses the
+fcm() group function to compute the total force on the group of atoms.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nve.html">fix nve</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
+This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
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+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
+            FILE_SUFFIX:'.html',
+            HAS_SOURCE:  true
+        };
+    </script>
+      <script type="text/javascript" src="_static/jquery.js"></script>
+      <script type="text/javascript" src="_static/underscore.js"></script>
+      <script type="text/javascript" src="_static/doctools.js"></script>
+      <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
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+      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
+
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+    <script type="text/javascript" src="_static/js/theme.js"></script>
+  
+
+  
+  
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+      jQuery(function () {
+          SphinxRtdTheme.StickyNav.enable();
+      });
+  </script>
+   
+
+</body>
+</html>
\ No newline at end of file
diff --git a/doc/fix_nve_sphere.html b/doc/fix_nve_sphere.html
index 4ac5df95aa..5af499e48a 100644
--- a/doc/fix_nve_sphere.html
+++ b/doc/fix_nve_sphere.html
@@ -1,106 +1,273 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
+  <meta charset="utf-8">
+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
+  <title>fix nve/sphere command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
+
+  
+  
+
+  
+
+  
+  
+    
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+  
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+  
+  
+    <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
+  
+
+  
+    <link rel="stylesheet" href="_static/sphinxcontrib-images/LightBox2/lightbox2/css/lightbox.css" type="text/css" />
+  
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+  
+    <link rel="top" title="LAMMPS 15 May 2015 version documentation" href="index.html"/> 
+
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+
+  <div class="wy-grid-for-nav">
+
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+    <nav data-toggle="wy-nav-shift" class="wy-nav-side">
+      <div class="wy-side-nav-search">
+        
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+          <a href="Manual.html" class="icon icon-home"> LAMMPS
+        
+
+        
+        </a>
+
+        
+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
+    <input type="hidden" name="check_keywords" value="yes" />
+    <input type="hidden" name="area" value="default" />
+  </form>
+</div>
+
+        
+      </div>
+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix nve/sphere command 
-</H3>
-<H3>fix nve/sphere/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID nve/sphere 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>nve/sphere = style name of this fix command 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>update</I> 
-
-<PRE>  <I>update</I> value = <I>dipole</I>
-    dipole = update orientation of dipole moment during integration 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all nve/sphere
-fix 1 all nve/sphere update dipole 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Perform constant NVE integration to update position, velocity, and
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix nve/sphere command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-nve-sphere-command">
+<span id="index-0"></span><h1>fix nve/sphere command<a class="headerlink" href="#fix-nve-sphere-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-nve-sphere-omp-command">
+<h1>fix nve/sphere/omp command<a class="headerlink" href="#fix-nve-sphere-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nve/sphere
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>nve/sphere = style name of this fix command</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>update</em></li>
+</ul>
+<pre class="literal-block">
+<em>update</em> value = <em>dipole</em>
+    dipole = update orientation of dipole moment during integration
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all nve/sphere
+fix 1 all nve/sphere update dipole
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform constant NVE integration to update position, velocity, and
 angular velocity for finite-size spherical particles in the group each
 timestep.  V is volume; E is energy.  This creates a system trajectory
-consistent with the microcanonical ensemble.
-</P>
-<P>This fix differs from the <A HREF = "fix_nve.html">fix nve</A> command, which
-assumes point particles and only updates their position and velocity.
-</P>
-<P>If the <I>update</I> keyword is used with the <I>dipole</I> value, then the
+consistent with the microcanonical ensemble.</p>
+<p>This fix differs from the <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> command, which
+assumes point particles and only updates their position and velocity.</p>
+<p>If the <em>update</em> keyword is used with the <em>dipole</em> value, then the
 orientation of the dipole moment of each particle is also updated
 during the time integration.  This option should be used for models
 where a dipole moment is assigned to particles via use of the
-<A HREF = "atom_style.html">atom_style dipole</A> command.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+<a class="reference internal" href="atom_style.html"><em>atom_style dipole</em></a> command.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B> 
-</P>
-<P>This fix requires that atoms store torque and angular velocity (omega)
-and a radius as defined by the <A HREF = "atom_style.html">atom_style sphere</A>
-command.  If the <I>dipole</I> keyword is used, then they must also store a
-dipole moment as defined by the <A HREF = "atom_style.html">atom_style dipole</A>
-command.
-</P>
-<P>All particles in the group must be finite-size spheres.  They cannot
-be point particles.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nve_asphere.html">fix nve/asphere</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
+This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix requires that atoms store torque and angular velocity (omega)
+and a radius as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a>
+command.  If the <em>dipole</em> keyword is used, then they must also store a
+dipole moment as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style dipole</em></a>
+command.</p>
+<p>All particles in the group must be finite-size spheres.  They cannot
+be point particles.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nve_asphere.html"><em>fix nve/asphere</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
+            FILE_SUFFIX:'.html',
+            HAS_SOURCE:  true
+        };
+    </script>
+      <script type="text/javascript" src="_static/jquery.js"></script>
+      <script type="text/javascript" src="_static/underscore.js"></script>
+      <script type="text/javascript" src="_static/doctools.js"></script>
+      <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
+      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/jquery-1.11.0.min.js"></script>
+      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script>
+      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
+
+  
+
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+  
+    <script type="text/javascript" src="_static/js/theme.js"></script>
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+      jQuery(function () {
+          SphinxRtdTheme.StickyNav.enable();
+      });
+  </script>
+   
+
+</body>
+</html>
\ No newline at end of file
diff --git a/doc/fix_nve_tri.html b/doc/fix_nve_tri.html
index de9d25b43f..75682b61f4 100644
--- a/doc/fix_nve_tri.html
+++ b/doc/fix_nve_tri.html
@@ -1,62 +1,240 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
+  <meta charset="utf-8">
+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
+  <title>fix nve/tri command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
+
+  
+  
+
+  
+
+  
+  
+    
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+  
+
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+  
+    <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
+  
+
+  
+    <link rel="stylesheet" href="_static/sphinxcontrib-images/LightBox2/lightbox2/css/lightbox.css" type="text/css" />
+  
+
+  
+    <link rel="top" title="LAMMPS 15 May 2015 version documentation" href="index.html"/> 
+
+  
+  <script src="_static/js/modernizr.min.js"></script>
+
+</head>
+
+<body class="wy-body-for-nav" role="document">
+
+  <div class="wy-grid-for-nav">
+
+    
+    <nav data-toggle="wy-nav-shift" class="wy-nav-side">
+      <div class="wy-side-nav-search">
+        
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+        
+          <a href="Manual.html" class="icon icon-home"> LAMMPS
+        
+
+        
+        </a>
+
+        
+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
+    <input type="hidden" name="check_keywords" value="yes" />
+    <input type="hidden" name="area" value="default" />
+  </form>
+</div>
+
+        
+      </div>
+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix nve/tri command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID nve/tri 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>nve/tri = style name of this fix command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all nve/tri 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Perform constant NVE integration to update position, velocity,
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix nve/tri command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-nve-tri-command">
+<span id="index-0"></span><h1>fix nve/tri command<a class="headerlink" href="#fix-nve-tri-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nve/tri
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>nve/tri = style name of this fix command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all nve/tri
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform constant NVE integration to update position, velocity,
 orientation, and angular momentum for triangular particles in the
 group each timestep.  V is volume; E is energy.  This creates a system
 trajectory consistent with the microcanonical ensemble.  See
-<A HREF = "Section_howto.html">Section_howto 14</A> of the manual for an overview of
-using triangular particles.
-</P>
-<P>This fix differs from the <A HREF = "fix_nve.html">fix nve</A> command, which
-assumes point particles and only updates their position and velocity.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+<a class="reference internal" href="Section_howto.html"><em>Section_howto 14</em></a> of the manual for an overview of
+using triangular particles.</p>
+<p>This fix differs from the <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> command, which
+assumes point particles and only updates their position and velocity.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B> 
-</P>
-<P>This fix is part of the ASPHERE package.  It is only enabled if LAMMPS
-was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>This fix requires that particles be triangles as defined by the
-<A HREF = "atom_style.html">atom_style tri</A> command.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nve_asphere.html">fix nve/asphere</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
+This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the ASPHERE package.  It is only enabled if LAMMPS
+was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>This fix requires that particles be triangles as defined by the
+<a class="reference internal" href="atom_style.html"><em>atom_style tri</em></a> command.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nve_asphere.html"><em>fix nve/asphere</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
+            FILE_SUFFIX:'.html',
+            HAS_SOURCE:  true
+        };
+    </script>
+      <script type="text/javascript" src="_static/jquery.js"></script>
+      <script type="text/javascript" src="_static/underscore.js"></script>
+      <script type="text/javascript" src="_static/doctools.js"></script>
+      <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
+      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/jquery-1.11.0.min.js"></script>
+      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script>
+      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
+
+  
+
+  
+  
+    <script type="text/javascript" src="_static/js/theme.js"></script>
+  
+
+  
+  
+  <script type="text/javascript">
+      jQuery(function () {
+          SphinxRtdTheme.StickyNav.enable();
+      });
+  </script>
+   
+
+</body>
+</html>
\ No newline at end of file
diff --git a/doc/fix_nvt_asphere.html b/doc/fix_nvt_asphere.html
index 6320f401b0..b03a169f89 100644
--- a/doc/fix_nvt_asphere.html
+++ b/doc/fix_nvt_asphere.html
@@ -1,159 +1,317 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
+  <meta charset="utf-8">
+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
+  <title>fix nvt/asphere command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
+
+  
+  
+
+  
+
+  
+  
+    
+
+  
+
+  
+  
+    <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
+  
+
+  
+    <link rel="stylesheet" href="_static/sphinxcontrib-images/LightBox2/lightbox2/css/lightbox.css" type="text/css" />
+  
+
+  
+    <link rel="top" title="LAMMPS 15 May 2015 version documentation" href="index.html"/> 
+
+  
+  <script src="_static/js/modernizr.min.js"></script>
+
+</head>
+
+<body class="wy-body-for-nav" role="document">
+
+  <div class="wy-grid-for-nav">
+
+    
+    <nav data-toggle="wy-nav-shift" class="wy-nav-side">
+      <div class="wy-side-nav-search">
+        
+
+        
+          <a href="Manual.html" class="icon icon-home"> LAMMPS
+        
+
+        
+        </a>
+
+        
+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
+    <input type="hidden" name="check_keywords" value="yes" />
+    <input type="hidden" name="area" value="default" />
+  </form>
+</div>
+
+        
+      </div>
+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix nvt/asphere command 
-</H3>
-<H3>fix nvt/asphere/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID nvt/asphere keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>nvt/asphere = style name of this fix command
-<LI>additional thermostat related keyword/value pairs from the <A HREF = "fix_nh.html">fix nvt</A> command can be appended 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all nvt/asphere temp 300.0 300.0 100.0
-fix 1 all nvt/asphere temp 300.0 300.0 100.0 drag 0.2 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Perform constant NVT integration to update position, velocity,
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix nvt/asphere command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-nvt-asphere-command">
+<span id="index-0"></span><h1>fix nvt/asphere command<a class="headerlink" href="#fix-nvt-asphere-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-nvt-asphere-omp-command">
+<h1>fix nvt/asphere/omp command<a class="headerlink" href="#fix-nvt-asphere-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nvt/asphere keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>nvt/asphere = style name of this fix command</li>
+<li>additional thermostat related keyword/value pairs from the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command can be appended</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all nvt/asphere temp 300.0 300.0 100.0
+fix 1 all nvt/asphere temp 300.0 300.0 100.0 drag 0.2
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform constant NVT integration to update position, velocity,
 orientation, and angular velocity each timestep for aspherical or
 ellipsoidal particles in the group using a Nose/Hoover temperature
 thermostat.  V is volume; T is temperature.  This creates a system
-trajectory consistent with the canonical ensemble.
-</P>
-<P>This fix differs from the <A HREF = "fix_nh.html">fix nvt</A> command, which
-assumes point particles and only updates their position and velocity.
-</P>
-<P>The thermostat is applied to both the translational and rotational
+trajectory consistent with the canonical ensemble.</p>
+<p>This fix differs from the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command, which
+assumes point particles and only updates their position and velocity.</p>
+<p>The thermostat is applied to both the translational and rotational
 degrees of freedom for the aspherical particles, assuming a compute is
 used which calculates a temperature that includes the rotational
 degrees of freedom (see below).  The translational degrees of freedom
 can also have a bias velocity removed from them before thermostatting
-takes place; see the description below.
-</P>
-<P>Additional parameters affecting the thermostat are specified by
-keywords and values documented with the <A HREF = "fix_nh.html">fix nvt</A>
-command.  See, for example, discussion of the <I>temp</I> and <I>drag</I>
-keywords.
-</P>
-<P>This fix computes a temperature each timestep.  To do this, the fix
-creates its own compute of style "temp/asphere", as if this command 
-had been issued:
-</P>
-<PRE>compute fix-ID_temp group-ID temp/asphere 
-</PRE>
-<P>See the <A HREF = "compute_temp_asphere.html">compute temp/asphere</A> command for
+takes place; see the description below.</p>
+<p>Additional parameters affecting the thermostat are specified by
+keywords and values documented with the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>
+command.  See, for example, discussion of the <em>temp</em> and <em>drag</em>
+keywords.</p>
+<p>This fix computes a temperature each timestep.  To do this, the fix
+creates its own compute of style &#8220;temp/asphere&#8221;, as if this command
+had been issued:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp group-ID temp/asphere
+</pre></div>
+</div>
+<p>See the <a class="reference internal" href="compute_temp_asphere.html"><em>compute temp/asphere</em></a> command for
 details.  Note that the ID of the new compute is the fix-ID +
-underscore + "temp", and the group for the new compute is the same as
-the fix group.
-</P>
-<P>Note that this is NOT the compute used by thermodynamic output (see
-the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>.
-This means you can change the attributes of this fix's temperature
+underscore + &#8220;temp&#8221;, and the group for the new compute is the same as
+the fix group.</p>
+<p>Note that this is NOT the compute used by thermodynamic output (see
+the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>.
+This means you can change the attributes of this fix&#8217;s temperature
 (e.g. its degrees-of-freedom) via the
-<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
-during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
-custom</A> command using the appropriate compute-ID.
-It also means that changing attributes of <I>thermo_temp</I> will have no
-effect on this fix.
-</P>
-<P>Like other fixes that perform thermostatting, this fix can be used
-with <A HREF = "compute.html">compute commands</A> that calculate a temperature
-after removing a "bias" from the atom velocities.  E.g. removing the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
+during thermodynamic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
+It also means that changing attributes of <em>thermo_temp</em> will have no
+effect on this fix.</p>
+<p>Like other fixes that perform thermostatting, this fix can be used
+with <a class="reference internal" href="compute.html"><em>compute commands</em></a> that calculate a temperature
+after removing a &#8220;bias&#8221; from the atom velocities.  E.g. removing the
 center-of-mass velocity from a group of atoms or only calculating
 temperature on the x-component of velocity or only calculating
 temperature for atoms in a geometric region.  This is not done by
-default, but only if the <A HREF = "fix_modify.html">fix_modify</A> command is used
+default, but only if the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command is used
 to assign a temperature compute to this fix that includes such a bias
-term.  See the doc pages for individual <A HREF = "compute.html">compute
-commands</A> to determine which ones include a bias.  In
+term.  See the doc pages for individual <a class="reference internal" href="compute.html"><em>compute commands</em></a> to determine which ones include a bias.  In
 this case, the thermostat works in the following manner: the current
 temperature is calculated taking the bias into account, bias is
 removed from each atom, thermostatting is performed on the remaining
-thermal degrees of freedom, and the bias is added back in.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+thermal degrees of freedom, and the bias is added back in.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>This fix writes the state of the Nose/Hoover thermostat to <A HREF = "restart.html">binary
-restart files</A>.  See the <A HREF = "read_restart.html">read_restart</A>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>This fix writes the state of the Nose/Hoover thermostat to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
 command for info on how to re-specify a fix in an input script that
 reads a restart file, so that the operation of the fix continues in an
-uninterrupted fashion.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
-fix.  You can use it to assign a <A HREF = "compute.html">compute</A> you have
+uninterrupted fashion.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> option is supported by this
+fix.  You can use it to assign a <a class="reference internal" href="compute.html"><em>compute</em></a> you have
 defined to this fix which will be used in its thermostatting
-procedure.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+procedure.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
 fix to add the energy change induced by Nose/Hoover thermostatting to
-the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
-output</A>.
-</P>
-<P>This fix computes the same global scalar and global vector of
-quantities as does the <A HREF = "fix_nh.html">fix nvt</A> command.
-</P>
-<P>This fix can ramp its target temperature over multiple runs, using the
-<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
-<A HREF = "run.html">run</A> command for details of how to do this.
-</P>
-<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the ASPHERE package.  It is only enabled if LAMMPS
-was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>This fix requires that atoms store torque and angular momementum and a
-quaternion as defined by the <A HREF = "atom_style.html">atom_style ellipsoid</A>
-command.
-</P>
-<P>All particles in the group must be finite-size.  They cannot be point
+the system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
+<p>This fix computes the same global scalar and global vector of
+quantities as does the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command.</p>
+<p>This fix can ramp its target temperature over multiple runs, using the
+<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
+<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
+<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the ASPHERE package.  It is only enabled if LAMMPS
+was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>This fix requires that atoms store torque and angular momementum and a
+quaternion as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a>
+command.</p>
+<p>All particles in the group must be finite-size.  They cannot be point
 particles, but they can be aspherical or spherical as defined by their
-shape attribute.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_nve_asphere.html">fix nve_asphere</A>, <A HREF = "fix_npt_asphere.html">fix
-npt_asphere</A>, <A HREF = "fix_modify.html">fix_modify</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+shape attribute.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_nve_asphere.html"><em>fix nve_asphere</em></a>, <a class="reference internal" href="fix_npt_asphere.html"><em>fix npt_asphere</em></a>, <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+        var DOCUMENTATION_OPTIONS = {
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\ No newline at end of file
diff --git a/doc/fix_nvt_sllod.html b/doc/fix_nvt_sllod.html
index b4bca0eaf4..f9a0a4e91d 100644
--- a/doc/fix_nvt_sllod.html
+++ b/doc/fix_nvt_sllod.html
@@ -1,52 +1,172 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
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-
-
-<HR>
-
-<H3>fix nvt/sllod command 
-</H3>
-<H3>fix nvt/sllod/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID nvt/sllod keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>nvt/sllod = style name of this fix command
-<LI>additional thermostat related keyword/value pairs from the <A HREF = "fix_nh.html">fix nvt</A> command can be appended 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all nvt/sllod temp 300.0 300.0 100.0
-fix 1 all nvt/sllod temp 300.0 300.0 100.0 drag 0.2 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Perform constant NVT integration to update positions and velocities
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix nvt/sllod command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-nvt-sllod-command">
+<span id="index-0"></span><h1>fix nvt/sllod command<a class="headerlink" href="#fix-nvt-sllod-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-nvt-sllod-omp-command">
+<h1>fix nvt/sllod/omp command<a class="headerlink" href="#fix-nvt-sllod-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nvt/sllod keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>nvt/sllod = style name of this fix command</li>
+<li>additional thermostat related keyword/value pairs from the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command can be appended</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all nvt/sllod temp 300.0 300.0 100.0
+fix 1 all nvt/sllod temp 300.0 300.0 100.0 drag 0.2
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform constant NVT integration to update positions and velocities
 each timestep for atoms in the group using a Nose/Hoover temperature
 thermostat.  V is volume; T is temperature.  This creates a system
-trajectory consistent with the canonical ensemble. 
-</P>
-<P>This thermostat is used for a simulation box that is changing size
+trajectory consistent with the canonical ensemble.</p>
+<p>This thermostat is used for a simulation box that is changing size
 and/or shape, for example in a non-equilibrium MD (NEMD) simulation.
-The size/shape change is induced by use of the <A HREF = "fix_deform.html">fix
-deform</A> command, so each point in the simulation box
-can be thought of as having a "streaming" velocity.  This
-position-dependent streaming velocity is subtracted from each atom's
+The size/shape change is induced by use of the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> command, so each point in the simulation box
+can be thought of as having a &#8220;streaming&#8221; velocity.  This
+position-dependent streaming velocity is subtracted from each atom&#8217;s
 actual velocity to yield a thermal velocity which is used for
 temperature computation and thermostatting.  For example, if the box
 is being sheared in x, relative to y, then points at the bottom of the
 box (low y) have a small x velocity, while points at the top of the
 box (hi y) have a large x velocity.  These velocities do not
-contribute to the thermal "temperature" of the atom.
-</P>
-<P>IMPORTANT NOTE: <A HREF = "fix_deform.html">Fix deform</A> has an option for
+contribute to the thermal &#8220;temperature&#8221; of the atom.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last"><a class="reference internal" href="fix_deform.html"><em>Fix deform</em></a> has an option for
 remapping either atom coordinates or velocities to the changing
 simulation box.  To use fix nvt/sllod, fix deform should NOT remap
 atom positions, because fix nvt/sllod adjusts the atom positions and
@@ -54,134 +174,168 @@ velocities to create a velocity profile that matches the changing box
 size/shape.  Fix deform SHOULD remap atom velocities when atoms cross
 periodic boundaries since that is consistent with maintaining the
 velocity profile created by fix nvt/sllod.  LAMMPS will give an
-error if this setting is not consistent.
-</P>
-<P>The SLLOD equations of motion, originally proposed by Hoover and Ladd
-(see <A HREF = "#Evans">(Evans and Morriss)</A>), were proven to be equivalent to
-Newton's equations of motion for shear flow by <A HREF = "#Evans">(Evans and
-Morriss)</A>. They were later shown to generate the desired
+error if this setting is not consistent.</p>
+</div>
+<p>The SLLOD equations of motion, originally proposed by Hoover and Ladd
+(see <a class="reference internal" href="#evans"><span>(Evans and Morriss)</span></a>), were proven to be equivalent to
+Newton&#8217;s equations of motion for shear flow by <a class="reference internal" href="#evans"><span>(Evans and Morriss)</span></a>. They were later shown to generate the desired
 velocity gradient and the correct production of work by stresses for
-all forms of homogeneous flow by <A HREF = "#Daivis">(Daivis and Todd)</A>.  As
+all forms of homogeneous flow by <a class="reference internal" href="#daivis"><span>(Daivis and Todd)</span></a>.  As
 implemented in LAMMPS, they are coupled to a Nose/Hoover chain
 thermostat in a velocity Verlet formulation, closely following the
-implementation used for the <A HREF = "fix_nh.html">fix nvt</A> command.
-</P>
-<P>Additional parameters affecting the thermostat are specified by
-keywords and values documented with the <A HREF = "fix_nh.html">fix nvt</A>
-command.  See, for example, discussion of the <I>temp</I> and <I>drag</I>
-keywords.
-</P>
-<P>This fix computes a temperature each timestep.  To do this, the fix
-creates its own compute of style "temp/deform", as if this command had
-been issued:
-</P>
-<PRE>compute fix-ID_temp group-ID temp/deform 
-</PRE>
-<P>See the <A HREF = "compute_temp_deform.html">compute temp/deform</A> command for
+implementation used for the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command.</p>
+<p>Additional parameters affecting the thermostat are specified by
+keywords and values documented with the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>
+command.  See, for example, discussion of the <em>temp</em> and <em>drag</em>
+keywords.</p>
+<p>This fix computes a temperature each timestep.  To do this, the fix
+creates its own compute of style &#8220;temp/deform&#8221;, as if this command had
+been issued:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp group-ID temp/deform
+</pre></div>
+</div>
+<p>See the <a class="reference internal" href="compute_temp_deform.html"><em>compute temp/deform</em></a> command for
 details.  Note that the ID of the new compute is the fix-ID +
-underscore + "temp", and the group for the new compute is the same as
-the fix group.
-</P>
-<P>Note that this is NOT the compute used by thermodynamic output (see
-the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>.
-This means you can change the attributes of this fix's temperature
+underscore + &#8220;temp&#8221;, and the group for the new compute is the same as
+the fix group.</p>
+<p>Note that this is NOT the compute used by thermodynamic output (see
+the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>.
+This means you can change the attributes of this fix&#8217;s temperature
 (e.g. its degrees-of-freedom) via the
-<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
-during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
-custom</A> command using the appropriate compute-ID.
-It also means that changing attributes of <I>thermo_temp</I> will have no
-effect on this fix.
-</P>
-<P>Like other fixes that perform thermostatting, this fix can be used
-with <A HREF = "compute.html">compute commands</A> that calculate a temperature
-after removing a "bias" from the atom velocities.  E.g. removing the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
+during thermodynamic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
+It also means that changing attributes of <em>thermo_temp</em> will have no
+effect on this fix.</p>
+<p>Like other fixes that perform thermostatting, this fix can be used
+with <a class="reference internal" href="compute.html"><em>compute commands</em></a> that calculate a temperature
+after removing a &#8220;bias&#8221; from the atom velocities.  E.g. removing the
 center-of-mass velocity from a group of atoms or only calculating
 temperature on the x-component of velocity or only calculating
 temperature for atoms in a geometric region.  This is not done by
-default, but only if the <A HREF = "fix_modify.html">fix_modify</A> command is used
+default, but only if the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command is used
 to assign a temperature compute to this fix that includes such a bias
-term.  See the doc pages for individual <A HREF = "compute.html">compute
-commands</A> to determine which ones include a bias.  In
+term.  See the doc pages for individual <a class="reference internal" href="compute.html"><em>compute commands</em></a> to determine which ones include a bias.  In
 this case, the thermostat works in the following manner: the current
 temperature is calculated taking the bias into account, bias is
 removed from each atom, thermostatting is performed on the remaining
-thermal degrees of freedom, and the bias is added back in.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+thermal degrees of freedom, and the bias is added back in.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>This fix writes the state of the Nose/Hoover thermostat to <A HREF = "restart.html">binary
-restart files</A>.  See the <A HREF = "read_restart.html">read_restart</A>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>This fix writes the state of the Nose/Hoover thermostat to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
 command for info on how to re-specify a fix in an input script that
 reads a restart file, so that the operation of the fix continues in an
-uninterrupted fashion.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
-fix.  You can use it to assign a <A HREF = "compute.html">compute</A> you have
+uninterrupted fashion.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> option is supported by this
+fix.  You can use it to assign a <a class="reference internal" href="compute.html"><em>compute</em></a> you have
 defined to this fix which will be used in its thermostatting
-procedure.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+procedure.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
 fix to add the energy change induced by Nose/Hoover thermostatting to
-the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
-output</A>.
-</P>
-<P>This fix computes the same global scalar and global vector of
-quantities as does the <A HREF = "fix_nh.html">fix nvt</A> command.
-</P>
-<P>This fix can ramp its target temperature over multiple runs, using the
-<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
-<A HREF = "run.html">run</A> command for details of how to do this.
-</P>
-<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B> 
-</P>
-<P>This fix works best without Nose-Hoover chain thermostats, i.e. using
+the system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
+<p>This fix computes the same global scalar and global vector of
+quantities as does the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command.</p>
+<p>This fix can ramp its target temperature over multiple runs, using the
+<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
+<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
+<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix works best without Nose-Hoover chain thermostats, i.e. using
 tchain = 1.  Setting tchain to larger values can result in poor
-equilibration.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix
-temp/rescale</A>, <A HREF = "fix_langevin.html">fix langevin</A>,
-<A HREF = "fix_modify.html">fix_modify</A>, <A HREF = "compute_temp_deform.html">compute
-temp/deform</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>Same as <A HREF = "fix_nh.html">fix nvt</A>, except tchain = 1.
-</P>
-<HR>
+equilibration.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>,
+<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a>, <a class="reference internal" href="compute_temp_deform.html"><em>compute temp/deform</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>Same as <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, except tchain = 1.</p>
+<hr class="docutils" />
+<p id="evans"><strong>(Evans and Morriss)</strong> Evans and Morriss, Phys Rev A, 30, 1528 (1984).</p>
+<p id="daivis"><strong>(Daivis and Todd)</strong> Daivis and Todd, J Chem Phys, 124, 194103 (2006).</p>
+</div>
+</div>
 
-<A NAME = "Evans"></A>
 
-<P><B>(Evans and Morriss)</B> Evans and Morriss, Phys Rev A, 30, 1528 (1984).
-</P>
-<A NAME = "Daivis"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Daivis and Todd)</B> Daivis and Todd, J Chem Phys, 124, 194103 (2006).
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
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+
+  </div>
+  
+
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+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
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+</html>
\ No newline at end of file
diff --git a/doc/fix_nvt_sllod_eff.html b/doc/fix_nvt_sllod_eff.html
index 072b124356..ea6a034492 100644
--- a/doc/fix_nvt_sllod_eff.html
+++ b/doc/fix_nvt_sllod_eff.html
@@ -1,100 +1,264 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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-
-
-<HR>
-
-<H3>fix nvt/sllod/eff command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID nvt/sllod/eff keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>nvt/sllod/eff = style name of this fix command
-<LI>additional thermostat related keyword/value pairs from the <A HREF = "fix_nh_eff.html">fix nvt/eff</A> command can be appended 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all nvt/sllod/eff temp 300.0 300.0 0.1
-fix 1 all nvt/sllod/eff temp 300.0 300.0 0.1 drag 0.2 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Perform constant NVT integration to update positions and velocities
-each timestep for nuclei and electrons in the group for the <A HREF = "pair_eff.html">electron
-force field</A> model, using a Nose/Hoover temperature
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix nvt/sllod/eff command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-nvt-sllod-eff-command">
+<span id="index-0"></span><h1>fix nvt/sllod/eff command<a class="headerlink" href="#fix-nvt-sllod-eff-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nvt/sllod/eff keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>nvt/sllod/eff = style name of this fix command</li>
+<li>additional thermostat related keyword/value pairs from the <a class="reference internal" href="fix_nh_eff.html"><em>fix nvt/eff</em></a> command can be appended</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all nvt/sllod/eff temp 300.0 300.0 0.1
+fix 1 all nvt/sllod/eff temp 300.0 300.0 0.1 drag 0.2
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform constant NVT integration to update positions and velocities
+each timestep for nuclei and electrons in the group for the <a class="reference internal" href="pair_eff.html"><em>electron force field</em></a> model, using a Nose/Hoover temperature
 thermostat.  V is volume; T is temperature.  This creates a system
-trajectory consistent with the canonical ensemble.
-</P>
-<P>The operation of this fix is exactly like that described by the <A HREF = "fix_nvt_sllod.html">fix
-nvt/sllod</A> command, except that the radius and
+trajectory consistent with the canonical ensemble.</p>
+<p>The operation of this fix is exactly like that described by the <a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a> command, except that the radius and
 radial velocity of electrons are also updated and thermostatted.
 Likewise the temperature calculated by the fix, using the compute it
-creates (as discussed in the <A HREF = "fix_nh.html">fix nvt, npt, and nph</A> doc
-page), is performed with a <A HREF = "compute_temp_deform_eff.html">compute
-temp/deform/eff</A> commmand that includes
+creates (as discussed in the <a class="reference internal" href="fix_nh.html"><em>fix nvt, npt, and nph</em></a> doc
+page), is performed with a <a class="reference internal" href="compute_temp_deform_eff.html"><em>compute temp/deform/eff</em></a> commmand that includes
 the eFF contribution to the temperature from the electron radial
-velocity.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>This fix writes the state of the Nose/Hoover thermostat to <A HREF = "restart.html">binary
-restart files</A>.  See the <A HREF = "read_restart.html">read_restart</A>
+velocity.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>This fix writes the state of the Nose/Hoover thermostat to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
 command for info on how to re-specify a fix in an input script that
 reads a restart file, so that the operation of the fix continues in an
-uninterrupted fashion.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
-fix.  You can use it to assign a <A HREF = "compute.html">compute</A> you have
+uninterrupted fashion.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> option is supported by this
+fix.  You can use it to assign a <a class="reference internal" href="compute.html"><em>compute</em></a> you have
 defined to this fix which will be used in its thermostatting
-procedure.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+procedure.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
 fix to add the energy change induced by Nose/Hoover thermostatting to
-the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
-output</A>.
-</P>
-<P>This fix computes the same global scalar and global vector of
-quantities as does the <A HREF = "fix_nh_eff.html">fix nvt/eff</A> command.
-</P>
-<P>This fix can ramp its target temperature over multiple runs, using the
-<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
-<A HREF = "run.html">run</A> command for details of how to do this.
-</P>
-<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B> 
-</P>
-<P>This fix is part of the USER-EFF package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>This fix works best without Nose-Hoover chain thermostats, i.e. using
+the system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
+<p>This fix computes the same global scalar and global vector of
+quantities as does the <a class="reference internal" href="fix_nh_eff.html"><em>fix nvt/eff</em></a> command.</p>
+<p>This fix can ramp its target temperature over multiple runs, using the
+<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
+<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
+<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the USER-EFF package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>This fix works best without Nose-Hoover chain thermostats, i.e. using
 tchain = 1.  Setting tchain to larger values can result in poor
-equilibration.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nve_eff.html">fix nve/eff</A>, <A HREF = "fix_nh_eff.html">fix nvt/eff</A>, <A HREF = "fix_langevin_eff.html">fix
-langevin/eff</A>, <A HREF = "fix_nvt_sllod.html">fix
-nvt/sllod</A>, <A HREF = "fix_modify.html">fix_modify</A>, <A HREF = "compute_temp_deform_eff.html">compute
-temp/deform/eff</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>Same as <A HREF = "fix_nh_eff.html">fix nvt/eff</A>, except tchain = 1.
-</P>
-<HR>
+equilibration.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nve_eff.html"><em>fix nve/eff</em></a>, <a class="reference internal" href="fix_nh_eff.html"><em>fix nvt/eff</em></a>, <a class="reference internal" href="fix_langevin_eff.html"><em>fix langevin/eff</em></a>, <a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a>, <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a>, <a class="reference internal" href="compute_temp_deform_eff.html"><em>compute temp/deform/eff</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>Same as <a class="reference internal" href="fix_nh_eff.html"><em>fix nvt/eff</em></a>, except tchain = 1.</p>
+<hr class="docutils" />
+<p id="tuckerman"><strong>(Tuckerman)</strong> Tuckerman, Mundy, Balasubramanian, Klein, J Chem Phys,
+106, 5615 (1997).</p>
+</div>
+</div>
 
-<A NAME = "Tuckerman"></A>
 
-<P><B>(Tuckerman)</B> Tuckerman, Mundy, Balasubramanian, Klein, J Chem Phys,
-106, 5615 (1997).
-</P>
-</HTML>
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\ No newline at end of file
diff --git a/doc/fix_nvt_sphere.html b/doc/fix_nvt_sphere.html
index 574a1a04c4..8bf6671ec8 100644
--- a/doc/fix_nvt_sphere.html
+++ b/doc/fix_nvt_sphere.html
@@ -1,155 +1,314 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-
-
-<HR>
-
-<H3>fix nvt/sphere command 
-</H3>
-<H3>fix nvt/sphere/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID nvt/sphere keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>nvt/sphere = style name of this fix command
-<LI>additional thermostat related keyword/value pairs from the <A HREF = "fix_nh.html">fix nvt</A> command can be appended 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all nvt/sphere temp 300.0 300.0 100.0
-fix 1 all nvt/sphere temp 300.0 300.0 100.0 drag 0.2 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Perform constant NVT integration to update position, velocity, and
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix nvt/sphere command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-nvt-sphere-command">
+<span id="index-0"></span><h1>fix nvt/sphere command<a class="headerlink" href="#fix-nvt-sphere-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-nvt-sphere-omp-command">
+<h1>fix nvt/sphere/omp command<a class="headerlink" href="#fix-nvt-sphere-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID nvt/sphere keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>nvt/sphere = style name of this fix command</li>
+<li>additional thermostat related keyword/value pairs from the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command can be appended</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all nvt/sphere temp 300.0 300.0 100.0
+fix 1 all nvt/sphere temp 300.0 300.0 100.0 drag 0.2
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform constant NVT integration to update position, velocity, and
 angular velocity each timestep for finite-size spherical particles in
 the group using a Nose/Hoover temperature thermostat.  V is volume; T
 is temperature.  This creates a system trajectory consistent with the
-canonical ensemble.
-</P>
-<P>This fix differs from the <A HREF = "fix_nh.html">fix nvt</A> command, which
-assumes point particles and only updates their position and velocity.
-</P>
-<P>The thermostat is applied to both the translational and rotational
+canonical ensemble.</p>
+<p>This fix differs from the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command, which
+assumes point particles and only updates their position and velocity.</p>
+<p>The thermostat is applied to both the translational and rotational
 degrees of freedom for the spherical particles, assuming a compute is
 used which calculates a temperature that includes the rotational
 degrees of freedom (see below).  The translational degrees of freedom
 can also have a bias velocity removed from them before thermostatting
-takes place; see the description below.
-</P>
-<P>Additional parameters affecting the thermostat are specified by
-keywords and values documented with the <A HREF = "fix_nh.html">fix nvt</A>
-command.  See, for example, discussion of the <I>temp</I> and <I>drag</I>
-keywords.
-</P>
-<P>This fix computes a temperature each timestep.  To do this, the fix
-creates its own compute of style "temp/sphere", as if this command 
-had been issued:
-</P>
-<PRE>compute fix-ID_temp group-ID temp/sphere 
-</PRE>
-<P>See the <A HREF = "compute_temp_sphere.html">compute temp/sphere</A> command for
+takes place; see the description below.</p>
+<p>Additional parameters affecting the thermostat are specified by
+keywords and values documented with the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>
+command.  See, for example, discussion of the <em>temp</em> and <em>drag</em>
+keywords.</p>
+<p>This fix computes a temperature each timestep.  To do this, the fix
+creates its own compute of style &#8220;temp/sphere&#8221;, as if this command
+had been issued:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp group-ID temp/sphere
+</pre></div>
+</div>
+<p>See the <a class="reference internal" href="compute_temp_sphere.html"><em>compute temp/sphere</em></a> command for
 details.  Note that the ID of the new compute is the fix-ID +
-underscore + "temp", and the group for the new compute is the same as
-the fix group.
-</P>
-<P>Note that this is NOT the compute used by thermodynamic output (see
-the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>.
-This means you can change the attributes of this fix's temperature
+underscore + &#8220;temp&#8221;, and the group for the new compute is the same as
+the fix group.</p>
+<p>Note that this is NOT the compute used by thermodynamic output (see
+the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>.
+This means you can change the attributes of this fix&#8217;s temperature
 (e.g. its degrees-of-freedom) via the
-<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
-during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
-custom</A> command using the appropriate compute-ID.
-It also means that changing attributes of <I>thermo_temp</I> will have no
-effect on this fix.
-</P>
-<P>Like other fixes that perform thermostatting, this fix can be used
-with <A HREF = "compute.html">compute commands</A> that calculate a temperature
-after removing a "bias" from the atom velocities.  E.g. removing the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
+during thermodynamic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
+It also means that changing attributes of <em>thermo_temp</em> will have no
+effect on this fix.</p>
+<p>Like other fixes that perform thermostatting, this fix can be used
+with <a class="reference internal" href="compute.html"><em>compute commands</em></a> that calculate a temperature
+after removing a &#8220;bias&#8221; from the atom velocities.  E.g. removing the
 center-of-mass velocity from a group of atoms or only calculating
 temperature on the x-component of velocity or only calculating
 temperature for atoms in a geometric region.  This is not done by
-default, but only if the <A HREF = "fix_modify.html">fix_modify</A> command is used
+default, but only if the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command is used
 to assign a temperature compute to this fix that includes such a bias
-term.  See the doc pages for individual <A HREF = "compute.html">compute
-commands</A> to determine which ones include a bias.  In
+term.  See the doc pages for individual <a class="reference internal" href="compute.html"><em>compute commands</em></a> to determine which ones include a bias.  In
 this case, the thermostat works in the following manner: the current
 temperature is calculated taking the bias into account, bias is
 removed from each atom, thermostatting is performed on the remaining
-thermal degrees of freedom, and the bias is added back in.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+thermal degrees of freedom, and the bias is added back in.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>This fix writes the state of the Nose/Hoover thermostat to <A HREF = "restart.html">binary
-restart files</A>.  See the <A HREF = "read_restart.html">read_restart</A>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>This fix writes the state of the Nose/Hoover thermostat to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
 command for info on how to re-specify a fix in an input script that
 reads a restart file, so that the operation of the fix continues in an
-uninterrupted fashion.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
-fix.  You can use it to assign a <A HREF = "compute.html">compute</A> you have
+uninterrupted fashion.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> option is supported by this
+fix.  You can use it to assign a <a class="reference internal" href="compute.html"><em>compute</em></a> you have
 defined to this fix which will be used in its thermostatting
-procedure.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+procedure.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
 fix to add the energy change induced by Nose/Hoover thermostatting to
-the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
-output</A>.
-</P>
-<P>This fix computes the same global scalar and global vector of
-quantities as does the <A HREF = "fix_nh.html">fix nvt</A> command.
-</P>
-<P>This fix can ramp its target temperature over multiple runs, using the
-<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
-<A HREF = "run.html">run</A> command for details of how to do this.
-</P>
-<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix requires that atoms store torque and angular velocity (omega)
-and a radius as defined by the <A HREF = "atom_style.html">atom_style sphere</A>
-command.
-</P>
-<P>All particles in the group must be finite-size spheres.  They cannot
-be point particles.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_nve_sphere.html">fix nve_sphere</A>, <A HREF = "fix_nvt_asphere.html">fix
-nvt_asphere</A>, <A HREF = "fix_npt_sphere.html">fix
-npt_sphere</A>, <A HREF = "fix_modify.html">fix_modify</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+the system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
+<p>This fix computes the same global scalar and global vector of
+quantities as does the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command.</p>
+<p>This fix can ramp its target temperature over multiple runs, using the
+<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
+<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
+<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix requires that atoms store torque and angular velocity (omega)
+and a radius as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a>
+command.</p>
+<p>All particles in the group must be finite-size spheres.  They cannot
+be point particles.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_nve_sphere.html"><em>fix nve_sphere</em></a>, <a class="reference internal" href="fix_nvt_asphere.html"><em>fix nvt_asphere</em></a>, <a class="reference internal" href="fix_npt_sphere.html"><em>fix npt_sphere</em></a>, <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
+            FILE_SUFFIX:'.html',
+            HAS_SOURCE:  true
+        };
+    </script>
+      <script type="text/javascript" src="_static/jquery.js"></script>
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+      jQuery(function () {
+          SphinxRtdTheme.StickyNav.enable();
+      });
+  </script>
+   
+
+</body>
+</html>
\ No newline at end of file
diff --git a/doc/fix_oneway.html b/doc/fix_oneway.html
index 9b48b802b0..448c2f0dda 100644
--- a/doc/fix_oneway.html
+++ b/doc/fix_oneway.html
@@ -1,69 +1,244 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+    
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+    <nav data-toggle="wy-nav-shift" class="wy-nav-side">
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+        
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+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
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+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
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+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix oneway command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID oneway N region-ID direction 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>oneway = style name of this fix command 
-
-<LI>N = apply this fix every this many timesteps 
-
-<LI>region-ID = ID of region where fix is active 
-
-<LI>direction = <I>x</I> or <I>-x</I> or <I>y</I> or <I>-y</I> or <I>z</I> or <I>-z</I> = coordinate and direction of the oneway constraint 
-
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix ions oneway 10 semi -x
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix oneway command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-oneway-command">
+<span id="index-0"></span><h1>fix oneway command<a class="headerlink" href="#fix-oneway-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID oneway N region-ID direction
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>oneway = style name of this fix command</li>
+<li>N = apply this fix every this many timesteps</li>
+<li>region-ID = ID of region where fix is active</li>
+<li>direction = <em>x</em> or <em>-x</em> or <em>y</em> or <em>-y</em> or <em>z</em> or <em>-z</em> = coordinate and direction of the oneway constraint</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ions oneway 10 semi -x
 fix all oneway 1 left -z
-fix all oneway 1 right z 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Enforce that particles in the group and in a given region can only
-move in one direction.  This is done by reversing a particle's
+fix all oneway 1 right z
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Enforce that particles in the group and in a given region can only
+move in one direction.  This is done by reversing a particle&#8217;s
 velocity component, if it has the wrong sign in the specified
 dimension.  The effect is that the particle moves in one direction
-only.
-</P>
-<P>This can be used, for example, as a simple model of a semi-permeable
-membrane, or as an implementation of Maxwell's demon.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+only.</p>
+<p>This can be used, for example, as a simple model of a semi-permeable
+membrane, or as an implementation of Maxwell&#8217;s demon.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_wall_reflect.html">fix wall/reflect</A> command
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
+This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_wall_reflect.html"><em>fix wall/reflect</em></a> command</p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+</div>
+</div>
 
-</HTML>
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+  </div>
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+
+</footer>
+
+        </div>
+      </div>
+
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+
+  </div>
+  
+
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+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
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+        };
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+      });
+  </script>
+   
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+</html>
\ No newline at end of file
diff --git a/doc/fix_orient_fcc.html b/doc/fix_orient_fcc.html
index f9d97dad88..fa445260e3 100644
--- a/doc/fix_orient_fcc.html
+++ b/doc/fix_orient_fcc.html
@@ -1,112 +1,220 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>fix orient/fcc command 
-</H3>
-<PRE>fix ID group-ID orient/fcc nstats dir alat dE cutlo cuthi file0 file1 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>nstats = print stats every this many steps, 0 = never
-<LI>dir = 0/1 for which crystal is used as reference
-<LI>alat = fcc cubic lattice constant (distance units)
-<LI>dE = energy added to each atom (energy units)
-<LI>cutlo,cuthi = values between 0.0 and 1.0, cutlo < cuthi
-<LI>file0,file1 = files that specify orientation of each grain 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix gb all orient/fcc 0 1 4.032008 0.001 0.25 0.75 xi.vec chi.vec 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The fix applies an orientation-dependent force to atoms near a planar
+      
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+        <div class="rst-content">
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+      
+    <li>fix orient/fcc command</li>
+      <li class="wy-breadcrumbs-aside">
+        
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+            <a href="Section_commands.html#comm">Commands</a>
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+  <hr/>
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+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-orient-fcc-command">
+<span id="index-0"></span><h1>fix orient/fcc command<a class="headerlink" href="#fix-orient-fcc-command" title="Permalink to this headline">¶</a></h1>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID orient/fcc nstats dir alat dE cutlo cuthi file0 file1
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>nstats = print stats every this many steps, 0 = never</li>
+<li>dir = 0/1 for which crystal is used as reference</li>
+<li>alat = fcc cubic lattice constant (distance units)</li>
+<li>dE = energy added to each atom (energy units)</li>
+<li>cutlo,cuthi = values between 0.0 and 1.0, cutlo &lt; cuthi</li>
+<li>file0,file1 = files that specify orientation of each grain</li>
+</ul>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix gb all orient/fcc 0 1 4.032008 0.001 0.25 0.75 xi.vec chi.vec
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The fix applies an orientation-dependent force to atoms near a planar
 grain boundary which can be used to induce grain boundary migration
 (in the direction perpendicular to the grain boundary plane).  The
 motivation and explanation of this force and its application are
-described in <A HREF = "#Janssens">(Janssens)</A>.  The force is only applied to
-atoms in the fix group.
-</P>
-<P>The basic idea is that atoms in one grain (on one side of the
+described in <a class="reference internal" href="#janssens"><span>(Janssens)</span></a>.  The force is only applied to
+atoms in the fix group.</p>
+<p>The basic idea is that atoms in one grain (on one side of the
 boundary) have a potential energy dE added to them.  Atoms in the
 other grain have 0.0 potential energy added.  Atoms near the boundary
 (whose neighbor environment is intermediate between the two grain
 orientations) have an energy between 0.0 and dE added.  This creates
 an effective driving force to reduce the potential energy of atoms
 near the boundary by pushing them towards one of the grain
-orientations.  For dir = 1 and dE > 0, the boundary will thus move so
+orientations.  For dir = 1 and dE &gt; 0, the boundary will thus move so
 that the grain described by file0 grows and the grain described by
 file1 shrinks.  Thus this fix is designed for simulations of two-grain
 systems, either with one grain boundary and free surfaces parallel to
 the boundary, or a system with periodic boundary conditions and two
 equal and opposite grain boundaries.  In either case, the entire
 system can displace during the simulation, and such motion should be
-accounted for in measuring the grain boundary velocity.
-</P>
-<P>The potential energy added to atom I is given by these formulas
-</P>
-<CENTER><IMG SRC = "Eqs/fix_orient_fcc.jpg">
-</CENTER>
-<P>which are fully explained in <A HREF = "#Janssens">(Janssens)</A>.  The order
+accounted for in measuring the grain boundary velocity.</p>
+<p>The potential energy added to atom I is given by these formulas</p>
+<img alt="_images/fix_orient_fcc.jpg" class="align-center" src="_images/fix_orient_fcc.jpg" />
+<p>which are fully explained in <a class="reference internal" href="#janssens"><span>(Janssens)</span></a>.  The order
 parameter Xi for atom I in equation (1) is a sum over the 12 nearest
 neighbors of atom I.  Rj is the vector from atom I to its neighbor J,
 and RIj is a vector in the reference (perfect) crystal.  That is, if
 dir = 0/1, then RIj is a vector to an atom coord from file 0/1.
 Equation (2) gives the expected value of the order parameter XiIJ in
 the other grain.  Hi and lo cutoffs are defined in equations (3) and
-(4), using the input parameters <I>cutlo</I> and <I>cuthi</I> as thresholds to
+(4), using the input parameters <em>cutlo</em> and <em>cuthi</em> as thresholds to
 avoid adding grain boundary energy when the deviation in the order
 parameter from 0 or 1 is small (e.g. due to thermal fluctuations in a
 perfect crystal).  The added potential energy Ui for atom I is given
 in equation (6) where it is interpolated between 0 and dE using the
-two threshold Xi values and the Wi value of equation (5).
-</P>
-<P>The derivative of this energy expression gives the force on each atom
+two threshold Xi values and the Wi value of equation (5).</p>
+<p>The derivative of this energy expression gives the force on each atom
 which thus depends on the orientation of its neighbors relative to the
 2 grain orientations.  Only atoms near the grain boundary feel a net
-force which tends to drive them to one of the two grain orientations.
-</P>
-<P>In equation (1), the reference vector used for each neighbor is the
+force which tends to drive them to one of the two grain orientations.</p>
+<p>In equation (1), the reference vector used for each neighbor is the
 reference vector closest to the actual neighbor position.  This means
 it is possible two different neighbors will use the same reference
 vector.  In such cases, the atom in question is far from a perfect
 orientation and will likely receive the full dE addition, so the
-effect of duplicate reference vector usage is small.
-</P>
-<P>The <I>dir</I> parameter determines which grain wants to grow at the
+effect of duplicate reference vector usage is small.</p>
+<p>The <em>dir</em> parameter determines which grain wants to grow at the
 expense of the other.  A value of 0 means the first grain will shrink;
-a value of 1 means it will grow.  This assumes that <I>dE</I> is positive.
-The reverse will be true if <I>dE</I> is negative.
-</P>
-<P>The <I>alat</I> parameter is the cubic lattice constant for the fcc
+a value of 1 means it will grow.  This assumes that <em>dE</em> is positive.
+The reverse will be true if <em>dE</em> is negative.</p>
+<p>The <em>alat</em> parameter is the cubic lattice constant for the fcc
 material and is only used to compute a cutoff distance of 1.57 * alat
 / sqrt(2) for finding the 12 nearest neighbors of each atom (which
 should be valid for an fcc crystal).  A longer/shorter cutoff can be
-imposed by adjusting <I>alat</I>.  If a particular atom has less than 12
+imposed by adjusting <em>alat</em>.  If a particular atom has less than 12
 neighbors within the cutoff, the order parameter of equation (1) is
 effectively multiplied by 12 divided by the actual number of neighbors
-within the cutoff.
-</P>
-<P>The <I>dE</I> parameter is the maximum amount of additional energy added to
-each atom in the grain which wants to shrink.
-</P>
-<P>The <I>cutlo</I> and <I>cuthi</I> parameters are used to reduce the force added
+within the cutoff.</p>
+<p>The <em>dE</em> parameter is the maximum amount of additional energy added to
+each atom in the grain which wants to shrink.</p>
+<p>The <em>cutlo</em> and <em>cuthi</em> parameters are used to reduce the force added
 to bulk atoms in each grain far away from the boundary.  An atom in
 the bulk surrounded by neighbors at the ideal grain orientation would
 compute an order parameter of 0 or 1 and have no force added.
 However, thermal vibrations in the solid will cause the order
 parameters to be greater than 0 or less than 1.  The cutoff parameters
 mask this effect, allowing forces to only be added to atoms with
-order-parameters between the cutoff values.
-</P>
-<P><I>File0</I> and <I>file1</I> are filenames for the two grains which each
+order-parameters between the cutoff values.</p>
+<p><em>File0</em> and <em>file1</em> are filenames for the two grains which each
 contain 6 vectors (6 lines with 3 values per line) which specify the
 grain orientations.  Each vector is a displacement from a central atom
 (0,0,0) to a nearest neighbor atom in an fcc lattice at the proper
@@ -114,75 +222,124 @@ orientation.  The vector lengths should all be identical since an fcc
 lattice has a coordination number of 12.  Only 6 are listed due to
 symmetry, so the list must include one from each pair of
 equal-and-opposite neighbors.  A pair of orientation files for a
-Sigma=5 tilt boundary are show below.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+Sigma=5 tilt boundary are show below.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
 fix to add the potential energy of atom interactions with the grain
-boundary driving force to the system's potential energy as part of
-<A HREF = "thermo_style.html">thermodynamic output</A>.
-</P>
-<P>This fix calculates a global scalar which can be accessed by various
-<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
+boundary driving force to the system&#8217;s potential energy as part of
+<a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
+<p>This fix calculates a global scalar which can be accessed by various
+<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
 potential energy change due to this fix.  The scalar value calculated
-by this fix is "extensive".
-</P>
-<P>This fix also calculates a per-atom array which can be accessed by
-various <A HREF = "Section_howto.html#howto_15">output commands</A>.  The array
+by this fix is &#8220;extensive&#8221;.</p>
+<p>This fix also calculates a per-atom array which can be accessed by
+various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The array
 stores the order parameter Xi and normalized order parameter (0 to 1)
-for each atom.  The per-atom values can be accessed on any timestep.
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the MISC package.  It is only enabled if LAMMPS
-was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>This fix should only be used with fcc lattices.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_modify.html">fix_modify</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
-
-<A NAME = "Janssens"></A>
-
-<P><B>(Janssens)</B> Janssens, Olmsted, Holm, Foiles, Plimpton, Derlet, Nature
-Materials, 5, 124-127 (2006).
-</P>
-<HR>
-
-<P>For illustration purposes, here are example files that specify a
-Sigma=5 <100> tilt boundary.  This is for a lattice constant of 3.5706
-Angs.
-</P>
-<P>file0:
-</P>
-<PRE>     0.798410432046075    1.785300000000000    1.596820864092150
+for each atom.  The per-atom values can be accessed on any timestep.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the MISC package.  It is only enabled if LAMMPS
+was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>This fix should only be used with fcc lattices.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="janssens"><strong>(Janssens)</strong> Janssens, Olmsted, Holm, Foiles, Plimpton, Derlet, Nature
+Materials, 5, 124-127 (2006).</p>
+<hr class="docutils" />
+<p>For illustration purposes, here are example files that specify a
+Sigma=5 &lt;100&gt; tilt boundary.  This is for a lattice constant of 3.5706
+Angs.</p>
+<p>file0:</p>
+<div class="highlight-python"><div class="highlight"><pre>0.798410432046075    1.785300000000000    1.596820864092150
     -0.798410432046075    1.785300000000000   -1.596820864092150
      2.395231296138225    0.000000000000000    0.798410432046075
      0.798410432046075    0.000000000000000   -2.395231296138225
      1.596820864092150    1.785300000000000   -0.798410432046075
-     1.596820864092150   -1.785300000000000   -0.798410432046075 
-</PRE>
-<P>file1:
-</P>
-<PRE>    -0.798410432046075    1.785300000000000    1.596820864092150
+     1.596820864092150   -1.785300000000000   -0.798410432046075
+</pre></div>
+</div>
+<p>file1:</p>
+<div class="highlight-python"><div class="highlight"><pre>-0.798410432046075    1.785300000000000    1.596820864092150
      0.798410432046075    1.785300000000000   -1.596820864092150
      0.798410432046075    0.000000000000000    2.395231296138225
      2.395231296138225    0.000000000000000   -0.798410432046075
      1.596820864092150    1.785300000000000    0.798410432046075
-     1.596820864092150   -1.785300000000000    0.798410432046075 
-</PRE>
-</HTML>
+     1.596820864092150   -1.785300000000000    0.798410432046075
+</pre></div>
+</div>
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\ No newline at end of file
diff --git a/doc/fix_phonon.html b/doc/fix_phonon.html
index 3193e18d96..c68c69714b 100644
--- a/doc/fix_phonon.html
+++ b/doc/fix_phonon.html
@@ -1,221 +1,353 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix phonon command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID phonon N Noutput Nwait map_file prefix keyword values ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>phonon = style name of this fix command 
-
-<LI>N = measure the Green's function every this many timesteps 
-
-<LI>Noutput = output the dynamical matrix every this many measurements 
-
-<LI>Nwait = wait this many timesteps before measuring 
-
-<LI>map_file = <I>file</I> or <I>GAMMA</I> 
-
-<PRE>  <I>file</I> is the file that contains the mapping info between atom ID and the lattice indices. 
-</PRE>
-<PRE>  <I>GAMMA</I> flags to treate the whole simulation box as a unit cell, so that the mapping
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix phonon command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-phonon-command">
+<span id="index-0"></span><h1>fix phonon command<a class="headerlink" href="#fix-phonon-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID phonon N Noutput Nwait map_file prefix keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>phonon = style name of this fix command</li>
+<li>N = measure the Green&#8217;s function every this many timesteps</li>
+<li>Noutput = output the dynamical matrix every this many measurements</li>
+<li>Nwait = wait this many timesteps before measuring</li>
+<li>map_file = <em>file</em> or <em>GAMMA</em></li>
+</ul>
+<pre class="literal-block">
+<em>file</em> is the file that contains the mapping info between atom ID and the lattice indices.
+</pre>
+<pre class="literal-block">
+<em>GAMMA</em> flags to treate the whole simulation box as a unit cell, so that the mapping
   info can be generated internally. In this case, dynamical matrix at only the gamma-point
-  will/can be evaluated. 
-</PRE>
-<LI>prefix = prefix for output files 
-
-<LI>one or none keyword/value pairs may be appended 
-
-<LI>keyword = <I>sysdim</I> or <I>nasr</I> 
-
-<PRE>  <I>sysdim</I> value = d
+  will/can be evaluated.
+</pre>
+<ul class="simple">
+<li>prefix = prefix for output files</li>
+<li>one or none keyword/value pairs may be appended</li>
+<li>keyword = <em>sysdim</em> or <em>nasr</em></li>
+</ul>
+<pre class="literal-block">
+<em>sysdim</em> value = d
     d = dimension of the system, usually the same as the MD model dimension
-  <I>nasr</I> value = n
-    n = number of iterations to enforce the acoustic sum rule 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all phonon 20 5000 200000 map.in LJ1D sysdim 1
+  <em>nasr</em> value = n
+    n = number of iterations to enforce the acoustic sum rule
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all phonon 20 5000 200000 map.in LJ1D sysdim 1
 fix 1 all phonon 20 5000 200000 map.in EAM3D
-fix 1 all phonon 10 5000 500000 GAMMA EAM0D nasr 100 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Calculate the dynamical matrix from molecular dynamics simulations
-based on fluctuation-dissipation theory for a group of atoms.
-</P>
-<P>Consider a crystal with <I>N</I> unit cells in three dimensions labelled <I>l
-= (l<sub>1</sub>,l<sub>2</sub>,l<sub>3</sub>)</I> where <I>l<sub>i</sub></I>
+fix 1 all phonon 10 5000 500000 GAMMA EAM0D nasr 100
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Calculate the dynamical matrix from molecular dynamics simulations
+based on fluctuation-dissipation theory for a group of atoms.</p>
+<p>Consider a crystal with <em>N</em> unit cells in three dimensions labelled <em>l
+= (l&lt;sub&gt;1&lt;/sub&gt;,l&lt;sub&gt;2&lt;/sub&gt;,l&lt;sub&gt;3&lt;/sub&gt;)</em> where <em>l&lt;sub&gt;i&lt;/sub&gt;</em>
 are integers.  Each unit cell is defined by three linearly independent
-vectors <B>a</B><sub>1</sub>, <B>a</B><sub>2</sub>, <B>a</B><sub>3</sub> forming a
-parallelipiped, containing <I>K</I> basis atoms labelled <I>k</I>.
-</P>
-<P>Based on fluctuation-dissipation theory, the force constant
+vectors <a href="#id1"><span class="problematic" id="id2">**</span></a>a**&lt;sub&gt;1&lt;/sub&gt;, <a href="#id3"><span class="problematic" id="id4">**</span></a>a**&lt;sub&gt;2&lt;/sub&gt;, <a href="#id5"><span class="problematic" id="id6">**</span></a>a**&lt;sub&gt;3&lt;/sub&gt; forming a
+parallelipiped, containing <em>K</em> basis atoms labelled <em>k</em>.</p>
+<p>Based on fluctuation-dissipation theory, the force constant
 coefficients of the system in reciprocal space are given by
-(<A HREF = "#Campana">Campa&ntilde;&aacute;</A> , <A HREF = "#Kong">Kong</A>)
-<center><b>&Phi;</b><sub>k&alpha;,k'&beta;</sub>(<b>q</b>) =
-k<sub>B</sub>T
-<b>G</b><sup>-1</sup><sub>k&alpha;,k'&beta;</sub>(<b>q</b>),</center>
-</P>
-<P>where <B>G</B> is the Green's functions coefficients given by
-</P>
+(<a class="reference internal" href="#campana"><span>Campa&amp;ntilde;&amp;aacute;</span></a> , <a class="reference internal" href="#kong"><span>Kong</span></a>)
+&lt;center&gt;&lt;b&gt;&amp;Phi;&lt;/b&gt;&lt;sub&gt;k&amp;alpha;,k&#8217;&amp;beta;&lt;/sub&gt;(&lt;b&gt;q&lt;/b&gt;) =
+k&lt;sub&gt;B&lt;/sub&gt;T
+&lt;b&gt;G&lt;/b&gt;&lt;sup&gt;-1&lt;/sup&gt;&lt;sub&gt;k&amp;alpha;,k&#8217;&amp;beta;&lt;/sub&gt;(&lt;b&gt;q&lt;/b&gt;),&lt;/center&gt;</p>
+<p>where <strong>G</strong> is the Green&#8217;s functions coefficients given by</p>
 <center><b>G</b><sub>k&alpha;,k'&beta;</sub>(<b>q</b>) =
-<<b>u</b><sub>k&alpha;</sub>(<b>q</b>)&#149;<b>u</b><sub>k'&beta;</sub><sup>*</sup>(<b>q</b>)>,</center>
-
-<P>where <...> denotes the ensemble average, and
-<center><B>u</B><sub>k&alpha;</sub>(<b>q</b>) = &sum;<sub>l</sub>
-<b>u</b><sub>lk&alpha;</sub> exp(i<B>qr</B><sub>l</sub>)</center>
-</P>
-<P>is the &alpha; component of the atomic displacement for the <I>k</I>th atom
-in the unit cell in reciprocal space at <B>q</B>. In practice, the Green's
+<<b>u</b><sub>k&alpha;</sub>(<b>q</b>)&#149;<b>u</b><sub>k'&beta;</sub><sup>*</sup>(<b>q</b>)>,</center><p>where &lt;...&gt; denotes the ensemble average, and
+&lt;center&gt;**u**&lt;sub&gt;k&amp;alpha;&lt;/sub&gt;(&lt;b&gt;q&lt;/b&gt;) = &amp;sum;&lt;sub&gt;l&lt;/sub&gt;
+&lt;b&gt;u&lt;/b&gt;&lt;sub&gt;lk&amp;alpha;&lt;/sub&gt; exp(i**qr**&lt;sub&gt;l&lt;/sub&gt;)&lt;/center&gt;</p>
+<p>is the &amp;alpha; component of the atomic displacement for the <em>k*th atom
+in the unit cell in reciprocal space at **q*</em>. In practice, the Green&#8217;s
 functions coefficients can also be measured according to the following
-formula,
-</P>
+formula,</p>
 <center><b>G</b><sub>k&alpha;,k'&beta;</sub>(<b>q</b>) =
 <<b>R</b><sub>k&alpha;</sub>(<b>q</b>)&#149;<b>R</b><sup>*</sup><sub>k'&beta;</sub>(<b>q</b>)>
 - <<b>R</b>><sub>k&alpha;</sub>(<b>q</b>)&#149;<<b>R</b>><sup>*</sup><sub>k'&beta;</sub>(<b>q</b>),
-</center>
-
-<P>where <B>R</B> is the instantaneous positions of atoms, and <<B>R</B>> is the
+</center><p>where <strong>R</strong> is the instantaneous positions of atoms, and &lt;<strong>R</strong>&gt; is the
 averaged atomic positions. It gives essentially the same results as
-the displacement method and is easier to implement in an MD code.
-</P>
-<P>Once the force constant matrix is known, the dynamical matrix <B>D</B> can
-then be obtained by
-</P>
-<center><b>D</b><sub>k&alpha;, k'&beta;</sub>(<b>q</b>) = (m<sub>k</sub>m<sub>k'</sub>)<sup>-1/2</sup> <b>&Phi;</b><sub>k&alpha;,k'&beta;</sub>(<b>q</b>)</center>
-
-<P>whose eigenvalues are exactly the phonon frequencies at <B>q</B>.
-</P>
-<P>This fix uses positions of atoms in the specified group and calculates
+the displacement method and is easier to implement in an MD code.</p>
+<p>Once the force constant matrix is known, the dynamical matrix <strong>D</strong> can
+then be obtained by</p>
+<center><b>D</b><sub>k&alpha;, k'&beta;</sub>(<b>q</b>) = (m<sub>k</sub>m<sub>k'</sub>)<sup>-1/2</sup> <b>&Phi;</b><sub>k&alpha;,k'&beta;</sub>(<b>q</b>)</center><p>whose eigenvalues are exactly the phonon frequencies at <strong>q</strong>.</p>
+<p>This fix uses positions of atoms in the specified group and calculates
 two-point correlations.  To achieve this. the positions of the atoms
-are examined every <I>Nevery</I> steps and are Fourier-transformed into
+are examined every <em>Nevery</em> steps and are Fourier-transformed into
 reciprocal space, where the averaging process and correlation
-computation is then done.  After every <I>Noutput</I> measurements, the
-matrix <B>G</B>(<B>q</B>) is calculated and inverted to obtain the elastic
+computation is then done.  After every <em>Noutput</em> measurements, the
+matrix <strong>G**(**q</strong>) is calculated and inverted to obtain the elastic
 stiffness coefficients.  The dynamical matrices are then constructed
-and written to <I>prefix</I>.bin.timestep files in binary format and to the
-file <I>prefix</I>.log for each wavevector <B>q</B>.
-</P>
-<P>A detailed description of this method can be found in
-(<A HREF = "#Kong2011">Kong2011</A>).
-</P>
-<P>The <I>sysdim</I> keyword is optional.  If specified with a value smaller
+and written to <em>prefix</em>.bin.timestep files in binary format and to the
+file <em>prefix</em>.log for each wavevector <strong>q</strong>.</p>
+<p>A detailed description of this method can be found in
+(<a class="reference internal" href="#kong2011"><span>Kong2011</span></a>).</p>
+<p>The <em>sysdim</em> keyword is optional.  If specified with a value smaller
 than the dimensionality of the LAMMPS simulation, its value is used
 for the dynamical matrix calculation.  For example, using LAMMPS ot
 model a 2D or 3D system, the phonon dispersion of a 1D atomic chain
-can be computed using <I>sysdim</I> = 1.
-</P>
-<P>The <I>nasr</I> keyword is optional.  An iterative procedure is employed to
-enforce the acoustic sum rule on &Phi; at &Gamma;, and the number
-provided by keyword <I>nasr</I> gives the total number of iterations. For a
-system whose unit cell has only one atom, <I>nasr</I> = 1 is sufficient;
-for other systems, <I>nasr</I> = 10 is typically sufficient.
-</P>
-<P>The <I>map_file</I> contains the mapping information between the lattice
+can be computed using <em>sysdim</em> = 1.</p>
+<p>The <em>nasr</em> keyword is optional.  An iterative procedure is employed to
+enforce the acoustic sum rule on &amp;Phi; at &amp;Gamma;, and the number
+provided by keyword <em>nasr</em> gives the total number of iterations. For a
+system whose unit cell has only one atom, <em>nasr</em> = 1 is sufficient;
+for other systems, <em>nasr</em> = 10 is typically sufficient.</p>
+<p>The <em>map_file</em> contains the mapping information between the lattice
 indices and the atom IDs, which tells the code which atom sits at
 which lattice point; the lattice indices start from 0. An auxiliary
-code, <A HREF = "http://code.google.com/p/latgen">latgen</A>, can be employed to
-generate the compatible map file for various crystals.
-</P>
-<P>In case one simulates an aperiodic system, where the whole simulation box
-is treated as a unit cell, one can set <I>map_file</I> as <I>GAMMA</I>, so that the mapping
+code, <a class="reference external" href="http://code.google.com/p/latgen">latgen</a>, can be employed to
+generate the compatible map file for various crystals.</p>
+<p>In case one simulates an aperiodic system, where the whole simulation box
+is treated as a unit cell, one can set <em>map_file</em> as <em>GAMMA</em>, so that the mapping
 info will be generated internally and a file is not needed. In this case, the
 dynamical matrix at only the gamma-point will/can be evaluated. Please keep in
 mind that fix-phonon is designed for cyrstals, it will be inefficient and
-even degrade the performance of lammps in case the unit cell is too large.
-</P>
-<P>The calculated dynamical matrix elements are written out in
-<A HREF = "units.html">energy/distance^2/mass</A> units.  The coordinates for <I>q</I>
+even degrade the performance of lammps in case the unit cell is too large.</p>
+<p>The calculated dynamical matrix elements are written out in
+<a class="reference internal" href="units.html"><em>energy/distance^2/mass</em></a> units.  The coordinates for <em>q</em>
 points in the log file is in the units of the basis vectors of the
-corresponding reciprocal lattice.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>. 
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
+corresponding reciprocal lattice.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> option is supported by this
 fix. You can use it to change the temperature compute from thermo_temp
-to the one that reflects the true temperature of atoms in the group.
-</P>
-<P>No global scalar or vector or per-atom quantities are stored by this
-fix for access by various <A HREF = "Section_howto.html#4_15">output commands</A>.
-</P>
-<P>Instead, this fix outputs its initialization information (including
+to the one that reflects the true temperature of atoms in the group.</p>
+<p>No global scalar or vector or per-atom quantities are stored by this
+fix for access by various <span class="xref std std-ref">output commands</span>.</p>
+<p>Instead, this fix outputs its initialization information (including
 mapping information) and the calculated dynamical matrices to the file
-<I>prefix</I>.log, with the specified <I>prefix</I>.  The dynamical matrices are
-also written to files <I>prefix</I>.bin.timestep in binary format.  These
+<em>prefix</em>.log, with the specified <em>prefix</em>.  The dynamical matrices are
+also written to files <em>prefix</em>.bin.timestep in binary format.  These
 can be read by the post-processing tool in tools/phonon to compute the
-phonon density of states and/or phonon dispersion curves.
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords
-of the <A HREF = "run.html">run</A> command.
-</P>
-<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix assumes a crystalline system with periodical lattice. The
+phonon density of states and/or phonon dispersion curves.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords
+of the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
+<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix assumes a crystalline system with periodical lattice. The
 temperature of the system should not exceed the melting temperature to
-keep the system in its solid state.
-</P>
-<P>This fix is part of the USER-PHONON package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>This fix requires LAMMPS be built with an FFT library.  See the
-<A HREF = "Section_start.html#start_2">Making LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_msd.html">compute msd</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are sysdim = the same dimemsion as specified by
-the <A HREF = "dimension">dimension</A> command, and nasr = 20.
-</P>
-<HR>
+keep the system in its solid state.</p>
+<p>This fix is part of the USER-PHONON package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>This fix requires LAMMPS be built with an FFT library.  See the
+<a class="reference internal" href="Section_start.html#start-2"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_msd.html"><em>compute msd</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are sysdim = the same dimemsion as specified by
+the <a class="reference external" href="dimension">dimension</a> command, and nasr = 20.</p>
+<hr class="docutils" />
+<p id="campana"><strong>(Campa&amp;ntilde;&amp;aacute;)</strong> C. Campa&amp;ntilde;&amp;aacute; and
+M. H. M&amp;uuml;ser, <em>Practical Green&#8217;s function approach to the
+simulation of elastic semi-infinite solids</em>, <a class="reference external" href="http://dx.doi.org/10.1103/PhysRevB.74.075420">Phys. Rev. B [74], 075420 (2006)</a></p>
+<p id="kong"><strong>(Kong)</strong> L.T. Kong, G. Bartels, C. Campa&amp;ntilde;&amp;aacute;,
+C. Denniston, and Martin H. M&amp;uuml;ser, <em>Implementation of Green&#8217;s
+function molecular dynamics: An extension to LAMMPS</em>, <a class="reference external" href="http://dx.doi.org/10.1016/j.cpc.2008.12.035">Computer Physics Communications [180](6):1004-1010 (2009).</a></p>
+<p>L.T. Kong, C. Denniston, and Martin H. M&amp;uuml;ser,
+<em>An improved version of the Green&#8217;s function molecular dynamics
+method</em>, <a class="reference external" href="http://dx.doi.org/10.1016/j.cpc.2010.10.006">Computer Physics Communications [182](2):540-541 (2011).</a></p>
+<p id="kong2011"><strong>(Kong2011)</strong> L.T. Kong, <em>Phonon dispersion measured directly from
+molecular dynamics simulations</em>, <a class="reference external" href="http://dx.doi.org/10.1016/j.cpc.2011.04.019">Computer Physics Communications [182](10):2201-2207, (2011).</a></p>
+</div>
+</div>
 
-<A NAME = "Campana"></A>
 
-<P><B>(Campa&ntilde;&aacute;)</B> C. Campa&ntilde;&aacute; and
-M. H. M&uuml;ser, <I>Practical Green's function approach to the
-simulation of elastic semi-infinite solids</I>, <A HREF = "http://dx.doi.org/10.1103/PhysRevB.74.075420">Phys. Rev. B [74],
-075420 (2006)</A>
-</P>
-<A NAME = "Kong"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Kong)</B> L.T. Kong, G. Bartels, C. Campa&ntilde;&aacute;,
-C. Denniston, and Martin H. M&uuml;ser, <I>Implementation of Green's
-function molecular dynamics: An extension to LAMMPS</I>, <A HREF = "http://dx.doi.org/10.1016/j.cpc.2008.12.035">Computer
-Physics Communications [180](6):1004-1010
-(2009).</A>
-</P>
-<P>L.T. Kong, C. Denniston, and Martin H. M&uuml;ser,
-<I>An improved version of the Green's function molecular dynamics
-method</I>, <A HREF = "http://dx.doi.org/10.1016/j.cpc.2010.10.006">Computer Physics Communications [182](2):540-541
-(2011).</A>
-</P>
-<A NAME = "Kong2011"></A>
+  <hr/>
 
-<P><B>(Kong2011)</B> L.T. Kong, <I>Phonon dispersion measured directly from
-molecular dynamics simulations</I>, <A HREF = "http://dx.doi.org/10.1016/j.cpc.2011.04.019">Computer Physics Communications
-[182](10):2201-2207,
-(2011).</A>
-</P>
-</HTML>
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\ No newline at end of file
diff --git a/doc/fix_pimd.html b/doc/fix_pimd.html
index 44da3e9b4d..fb32b38d13 100644
--- a/doc/fix_pimd.html
+++ b/doc/fix_pimd.html
@@ -1,54 +1,168 @@
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-
-
-<HR>
-
-<H3>fix pimd command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID pimd keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>pimd = style name of this fix command 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>method</I> or <I>fmass</I> or <I>sp</I> or <I>temp</I> or <I>nhc</I> 
-
-<PRE>  <I>method</I> value = <I>pimd</I> or <I>nmpimd</I> or <I>cmd</I>
-  <I>fmass</I> value = scaling factor on mass
-  <I>sp</I> value = scaling factor on Planck constant
-  <I>temp</I> value = temperature (temperarate units)
-  <I>nhc</I> value = Nc = number of chains in Nose-Hoover thermostat 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all pimd method nmpimd fmass 1.0 sp 2.0 temp 300.0 nhc 4 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This command performs quantum molecular dynamics simulations based on
+      
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+            <a href="Section_commands.html#comm">Commands</a>
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+  <hr/>
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+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-pimd-command">
+<span id="index-0"></span><h1>fix pimd command<a class="headerlink" href="#fix-pimd-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID pimd keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>pimd = style name of this fix command</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>method</em> or <em>fmass</em> or <em>sp</em> or <em>temp</em> or <em>nhc</em></li>
+</ul>
+<pre class="literal-block">
+<em>method</em> value = <em>pimd</em> or <em>nmpimd</em> or <em>cmd</em>
+  <em>fmass</em> value = scaling factor on mass
+  <em>sp</em> value = scaling factor on Planck constant
+  <em>temp</em> value = temperature (temperarate units)
+  <em>nhc</em> value = Nc = number of chains in Nose-Hoover thermostat
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all pimd method nmpimd fmass 1.0 sp 2.0 temp 300.0 nhc 4
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command performs quantum molecular dynamics simulations based on
 the Feynman path integral to include effects of tunneling and
 zero-point motion.  In this formalism, the isomorphism of a quantum
 partition function for the original system to a classical partition
 function for a ring-polymer system is exploited, to efficiently sample
-configurations from the canonical ensemble <A HREF = "#Feynman">(Feynman)</A>.
+configurations from the canonical ensemble <a class="reference internal" href="#feynman"><span>(Feynman)</span></a>.
 The classical partition function and its components are given
-by the following equations:
-</P>
-<CENTER><IMG SRC = "Eqs/fix_pimd.jpg">
-</CENTER>
-<P>The interested user is referred to any of the numerous references on
+by the following equations:</p>
+<img alt="_images/fix_pimd.jpg" class="align-center" src="_images/fix_pimd.jpg" />
+<p>The interested user is referred to any of the numerous references on
 this methodology, but briefly, each quantum particle in a path
 integral simulation is represented by a ring-polymer of P quasi-beads,
 labeled from 1 to P.  During the simulation, each quasi-bead interacts
@@ -57,139 +171,176 @@ index (the second term in the effective potential above).  The
 quasi-beads also interact with the two neighboring quasi-beads through
 the spring potential in imaginary-time space (first term in effective
 potential).  To sample the canonical ensemble, a Nose-Hoover massive
-chain thermostat is applied <A HREF = "#Tuckerman">(Tuckerman)</A>.  With the
+chain thermostat is applied <a class="reference internal" href="run_style.html#tuckerman"><span>(Tuckerman)</span></a>.  With the
 massive chain algorithm, a chain of NH thermostats is coupled to each
-degree of freedom for each quasi-bead.  The keyword <I>temp</I> sets the
-target temperature for the system and the keyword <I>nhc</I> sets the
-number <I>Nc</I> of thermostats in each chain.  For example, for a
+degree of freedom for each quasi-bead.  The keyword <em>temp</em> sets the
+target temperature for the system and the keyword <em>nhc</em> sets the
+number <em>Nc</em> of thermostats in each chain.  For example, for a
 simulation of N particles with P beads in each ring-polymer, the total
-number of NH thermostats would be 3 x N x P x Nc.
-</P>
-<P>IMPORTANT NOTE: This fix implements a complete velocity-verlet
+number of NH thermostats would be 3 x N x P x Nc.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">This fix implements a complete velocity-verlet
 integrator combined with NH massive chain thermostat, so no
-other time integration fix should be used.
-</P>
-<P>The <I>method</I> keyword determines what style of PIMD is performed.  A
-value of <I>pimd</I> is standard PIMD.  A value of <I>nmpimd</I> is for
-normal-mode PIMD.  A value of <I>cmd</I> is for centroid molecular dynamics
-(CMD).  The difference between the styles is as follows.
-</P>
-<P>In standard PIMD, the value used for a bead's fictitious mass is
+other time integration fix should be used.</p>
+</div>
+<p>The <em>method</em> keyword determines what style of PIMD is performed.  A
+value of <em>pimd</em> is standard PIMD.  A value of <em>nmpimd</em> is for
+normal-mode PIMD.  A value of <em>cmd</em> is for centroid molecular dynamics
+(CMD).  The difference between the styles is as follows.</p>
+<p>In standard PIMD, the value used for a bead&#8217;s fictitious mass is
 arbitrary.  A common choice is to use Mi = m/P, which results in the
 mass of the entire ring-polymer being equal to the real quantum
 particle.  But it can be difficult to efficiently integrate the
 equations of motion for the stiff harmonic interactions in the ring
-polymers.
-</P>
-<P>A useful way to resolve this issue is to integrate the equations of
+polymers.</p>
+<p>A useful way to resolve this issue is to integrate the equations of
 motion in a normal mode representation, using Normal Mode
-Path-Integral Molecular Dynamics (NMPIMD) <A HREF = "#Cao1">(Cao1)</A>.  In NMPIMD,
+Path-Integral Molecular Dynamics (NMPIMD) <a class="reference internal" href="#cao1"><span>(Cao1)</span></a>.  In NMPIMD,
 the NH chains are attached to each normal mode of the ring-polymer and
 the fictitious mass of each mode is chosen as Mk = the eigenvalue of
-the Kth normal mode for k > 0. The k = 0 mode, referred to as the
+the Kth normal mode for k &gt; 0. The k = 0 mode, referred to as the
 zero-frequency mode or centroid, corresponds to overall translation of
-the ring-polymer and is assigned the mass of the real particle.
-</P>
-<P>Motion of the centroid can be effectively uncoupled from the other
+the ring-polymer and is assigned the mass of the real particle.</p>
+<p>Motion of the centroid can be effectively uncoupled from the other
 normal modes by scaling the fictitious masses to achieve a partial
 adiabatic separation.  This is called a Centroid Molecular Dynamics
-(CMD) approximation <A HREF = "#Cao2">(Cao2)</A>.  The time-evolution (and resulting
+(CMD) approximation <a class="reference internal" href="#cao2"><span>(Cao2)</span></a>.  The time-evolution (and resulting
 dynamics) of the quantum particles can be used to obtain centroid time
 correlation functions, which can be further used to obtain the true
 quantum correlation function for the original system.  The CMD method
-also uses normal modes to evolve the system, except only the k > 0
-modes are thermostatted, not the centroid degrees of freedom.
-</P>
-<P>The keyword <I>fmass</I> sets a further scaling factor for the fictitious
+also uses normal modes to evolve the system, except only the k &gt; 0
+modes are thermostatted, not the centroid degrees of freedom.</p>
+<p>The keyword <em>fmass</em> sets a further scaling factor for the fictitious
 masses of beads, which can be used for the Partial Adiabatic CMD
-<A HREF = "#Hone">(Hone)</A>, or to be set as P, which results in the fictitious
-masses to be equal to the real particle masses. 
-</P>
-<P>The keyword <I>sp</I> is a scaling factor on Planck's constant, which can
+<a class="reference internal" href="#hone"><span>(Hone)</span></a>, or to be set as P, which results in the fictitious
+masses to be equal to the real particle masses.</p>
+<p>The keyword <em>sp</em> is a scaling factor on Planck&#8217;s constant, which can
 be useful for debugging or other purposes.  The default value of 1.0
-is appropriate for most situations.
-</P>
-<P>The PIMD algorithm in LAMMPS is implemented as a hyper-parallel scheme
-as described in <A HREF = "#Calhoun">(Calhoun)</A>.  In LAMMPS this is done by using
-<A HREF = "Section_howto.html#howto_5">multi-replica feature</A> in LAMMPS, where
+is appropriate for most situations.</p>
+<p>The PIMD algorithm in LAMMPS is implemented as a hyper-parallel scheme
+as described in <a class="reference internal" href="#calhoun"><span>(Calhoun)</span></a>.  In LAMMPS this is done by using
+<a class="reference internal" href="Section_howto.html#howto-5"><span>multi-replica feature</span></a> in LAMMPS, where
 each quasi-particle system is stored and simulated on a separate
 partition of processors.  The following diagram illustrates this
 approach.  The original system with 2 ring polymers is shown in red.
 Since each ring has 4 quasi-beads (imaginary time slices), there are 4
 replicas of the system, each running on one of the 4 partitions of
 processors.  Each replica (shown in green) owns one quasi-bead in each
-ring.
-</P>
-<CENTER><IMG SRC = "JPG/pimd.jpg">
-</CENTER>
-<P>To run a PIMD simulation with M quasi-beads in each ring polymer using
-N MPI tasks for each partition's domain-decomposition, you would use P
-= MxN processors (cores) and run the simulation as follows:
-</P>
-<PRE>mpirun -np P lmp_mpi -partition MxN -in script 
-</PRE>
-<P>Note that in the LAMMPS input script for a multi-partition simulation,
-it is often very useful to define a <A HREF = "variable.html">uloop-style
-variable</A> such as
-</P>
-<PRE>variable ibead uloop M pad 
-</PRE>
-<P>where M is the number of quasi-beads (partitions) used in the
+ring.</p>
+<img alt="_images/pimd.jpg" class="align-center" src="_images/pimd.jpg" />
+<p>To run a PIMD simulation with M quasi-beads in each ring polymer using
+N MPI tasks for each partition&#8217;s domain-decomposition, you would use P
+= MxN processors (cores) and run the simulation as follows:</p>
+<div class="highlight-python"><div class="highlight"><pre>mpirun -np P lmp_mpi -partition MxN -in script
+</pre></div>
+</div>
+<p>Note that in the LAMMPS input script for a multi-partition simulation,
+it is often very useful to define a <a class="reference internal" href="variable.html"><em>uloop-style variable</em></a> such as</p>
+<div class="highlight-python"><div class="highlight"><pre>variable ibead uloop M pad
+</pre></div>
+</div>
+<p>where M is the number of quasi-beads (partitions) used in the
 calculation.  The uloop variable can then be used to manage I/O
-related tasks for each of the partitions, e.g.
-</P>
-<PRE>dump dcd all dcd 10 system_${ibead}.dcd
+related tasks for each of the partitions, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>dump dcd all dcd 10 system_${ibead}.dcd
 restart 1000 system_${ibead}.restart1 system_${ibead}.restart2
-read_restart system_${ibead}.restart2 
-</PRE>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the USER-MISC package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.  
-</P>
-<P>A PIMD simulation can be initialized with a single data file read via
-the <A HREF = "read_data.html">read_data</A> command.  However, this means all
+read_restart system_${ibead}.restart2
+</pre></div>
+</div>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the USER-MISC package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>A PIMD simulation can be initialized with a single data file read via
+the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command.  However, this means all
 quasi-beads in a ring polymer will have identical positions and
 velocities, resulting in identical trajectories for all quasi-beads.
 To avoid this, users can simply initialize velocities with different
 random number seeds assigned to each partition, as defined by the
-uloop variable, e.g.
-</P>
-<PRE>velocity all create 300.0 1234${ibead} rot yes dist gaussian 
-</PRE>
-<P><B>Default:</B>
-</P>
-<P>The keyword defaults are method = pimd, fmass = 1.0, sp = 1.0, temp = 300.0,
-and nhc = 2.
-</P>
-<HR>
+uloop variable, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>velocity all create 300.0 1234${ibead} rot yes dist gaussian
+</pre></div>
+</div>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The keyword defaults are method = pimd, fmass = 1.0, sp = 1.0, temp = 300.0,
+and nhc = 2.</p>
+<hr class="docutils" />
+<p id="feynman"><strong>(Feynman)</strong> R. Feynman and A. Hibbs, Chapter 7, Quantum Mechanics and
+Path Integrals, McGraw-Hill, New York (1965).</p>
+<p id="tuckerman"><strong>(Tuckerman)</strong> M. Tuckerman and B. Berne, J Chem Phys, 99, 2796 (1993).</p>
+<p id="cao1"><strong>(Cao1)</strong> J. Cao and B. Berne, J Chem Phys, 99, 2902 (1993).</p>
+<p id="cao2"><strong>(Cao2)</strong> J. Cao and G. Voth, J Chem Phys, 100, 5093 (1994).</p>
+<p id="hone"><strong>(Hone)</strong> T. Hone, P. Rossky, G. Voth, J Chem Phys, 124,
+154103 (2006).</p>
+<p id="calhoun"><strong>(Calhoun)</strong> A. Calhoun, M. Pavese, G. Voth, Chem Phys Letters, 262,
+415 (1996).</p>
+</div>
+</div>
 
-<A NAME = "Feynman"></A>
 
-<P><B>(Feynman)</B> R. Feynman and A. Hibbs, Chapter 7, Quantum Mechanics and
-Path Integrals, McGraw-Hill, New York (1965).
-</P>
-<A NAME = "Tuckerman"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Tuckerman)</B> M. Tuckerman and B. Berne, J Chem Phys, 99, 2796 (1993).
-</P>
-<A NAME = "Cao1"></A>
+  <hr/>
 
-<P><B>(Cao1)</B> J. Cao and B. Berne, J Chem Phys, 99, 2902 (1993).
-</P>
-<A NAME = "Cao2"></A>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
 
-<P><B>(Cao2)</B> J. Cao and G. Voth, J Chem Phys, 100, 5093 (1994).
-</P>
-<A NAME = "Hone"></A>
+</footer>
 
-<P><B>(Hone)</B> T. Hone, P. Rossky, G. Voth, J Chem Phys, 124,
-154103 (2006).
-</P>
-<A NAME = "Calhoun"></A>
+        </div>
+      </div>
 
-<P><B>(Calhoun)</B> A. Calhoun, M. Pavese, G. Voth, Chem Phys Letters, 262,
-415 (1996).
-</P>
-</HTML>
+    </section>
+
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diff --git a/doc/fix_planeforce.html b/doc/fix_planeforce.html
index 2ef66d5a03..2698acf624 100644
--- a/doc/fix_planeforce.html
+++ b/doc/fix_planeforce.html
@@ -1,56 +1,238 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
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+        
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-
-
-<HR>
-
-<H3>fix planeforce command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID planeforce x y z 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>planeforce = style name of this fix command
-<LI>x y z = 3-vector that is normal to the plane 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix hold boundary planeforce 1.0 0.0 0.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Adjust the forces on each atom in the group so that only the
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix planeforce command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-planeforce-command">
+<span id="index-0"></span><h1>fix planeforce command<a class="headerlink" href="#fix-planeforce-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID planeforce x y z
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>planeforce = style name of this fix command</li>
+<li>x y z = 3-vector that is normal to the plane</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix hold boundary planeforce 1.0 0.0 0.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Adjust the forces on each atom in the group so that only the
 components of force in the plane specified by the normal vector
 (x,y,z) remain.  This is done by subtracting out the component of
-force perpendicular to the plane.
-</P>
-<P>If the initial velocity of the atom is 0.0 (or in the plane), then it
-should continue to move in the plane thereafter.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+force perpendicular to the plane.</p>
+<p>If the initial velocity of the atom is 0.0 (or in the plane), then it
+should continue to move in the plane thereafter.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-</P>
-<P>The forces due to this fix are imposed during an energy minimization,
-invoked by the <A HREF = "minimize.html">minimize</A> command.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_lineforce.html">fix lineforce</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
+<p>The forces due to this fix are imposed during an energy minimization,
+invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_lineforce.html"><em>fix lineforce</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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diff --git a/doc/fix_poems.html b/doc/fix_poems.html
index 0bc381f4e6..ce79591184 100644
--- a/doc/fix_poems.html
+++ b/doc/fix_poems.html
@@ -1,146 +1,300 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix poems 
-</H3>
-<P>Syntax:
-</P>
-<PRE>fix ID group-ID poems keyword values 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>poems = style name of this fix command 
-
-<LI>keyword = <I>group</I> or <I>file</I> or <I>molecule</I> 
-
-<PRE>  <I>group</I> values = list of group IDs
-  <I>molecule</I> values = none
-  <I>file</I> values = filename 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 3 fluid poems group clump1 clump2 clump3
-fix 3 fluid poems file cluster.list 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Treats one or more sets of atoms as coupled rigid bodies.  This means
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix poems</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-poems">
+<h1>fix poems<a class="headerlink" href="#fix-poems" title="Permalink to this headline">¶</a></h1>
+<p>Syntax:</p>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID poems keyword values
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>poems = style name of this fix command</li>
+<li>keyword = <em>group</em> or <em>file</em> or <em>molecule</em></li>
+</ul>
+<pre class="literal-block">
+<em>group</em> values = list of group IDs
+  <em>molecule</em> values = none
+  <em>file</em> values = filename
+</pre>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 3 fluid poems group clump1 clump2 clump3
+fix 3 fluid poems file cluster.list
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Treats one or more sets of atoms as coupled rigid bodies.  This means
 that each timestep the total force and torque on each rigid body is
 computed and the coordinates and velocities of the atoms are updated
 so that the collection of bodies move as a coupled set.  This can be
 useful for treating a large biomolecule as a collection of connected,
-coarse-grained particles.
-</P>
-<P>The coupling, associated motion constraints, and time integration is
-performed by the software package <A HREF = "http://www.rpi.edu/~anderk5/lab">Parallelizable Open source
-Efficient Multibody Software (POEMS)</A> which computes the
+coarse-grained particles.</p>
+<p>The coupling, associated motion constraints, and time integration is
+performed by the software package <a class="reference external" href="http://www.rpi.edu/~anderk5/lab">Parallelizable Open source Efficient Multibody Software (POEMS)</a> which computes the
 constrained rigid-body motion of articulated (jointed) multibody
-systems <A HREF = "#Anderson">(Anderson)</A>.  POEMS was written and is distributed
+systems <a class="reference internal" href="#anderson"><span>(Anderson)</span></a>.  POEMS was written and is distributed
 by Prof Kurt Anderson, his graduate student Rudranarayan Mukherjee,
 and other members of his group at Rensselaer Polytechnic Institute
 (RPI).  Rudranarayan developed the LAMMPS/POEMS interface.  For
 copyright information on POEMS and other details, please refer to the
-documents in the poems directory distributed with LAMMPS.
-</P>
-
-
-<P>This fix updates the positions and velocities of the rigid atoms with
+documents in the poems directory distributed with LAMMPS.</p>
+<p>This fix updates the positions and velocities of the rigid atoms with
 a constant-energy time integration, so you should not update the same
-atoms via other fixes (e.g. nve, nvt, npt, temp/rescale, langevin).
-</P>
-<P>Each body must have a non-degenerate inertia tensor, which means if
+atoms via other fixes (e.g. nve, nvt, npt, temp/rescale, langevin).</p>
+<p>Each body must have a non-degenerate inertia tensor, which means if
 must contain at least 3 non-collinear atoms.  Which atoms are in which
-bodies can be defined via several options.
-</P>
-<P>For option <I>group</I>, each of the listed groups is treated as a rigid
+bodies can be defined via several options.</p>
+<p>For option <em>group</em>, each of the listed groups is treated as a rigid
 body.  Note that only atoms that are also in the fix group are
-included in each rigid body.
-</P>
-<P>For option <I>molecule</I>, each set of atoms in the group with a different
-molecule ID is treated as a rigid body.
-</P>
-<P>For option <I>file</I>, sets of atoms are read from the specified file and
+included in each rigid body.</p>
+<p>For option <em>molecule</em>, each set of atoms in the group with a different
+molecule ID is treated as a rigid body.</p>
+<p>For option <em>file</em>, sets of atoms are read from the specified file and
 each set is treated as a rigid body.  Each line of the file specifies
-a rigid body in the following format:
-</P>
-<P>ID type atom1-ID atom2-ID atom3-ID ...
-</P>
-<P>ID as an integer from 1 to M (the number of rigid bodies).  Type is
+a rigid body in the following format:</p>
+<p>ID type atom1-ID atom2-ID atom3-ID ...</p>
+<p>ID as an integer from 1 to M (the number of rigid bodies).  Type is
 any integer; it is not used by the fix poems command.  The remaining
 arguments are IDs of atoms in the rigid body, each typically from 1 to
 N (the number of atoms in the system).  Only atoms that are also in
 the fix group are included in each rigid body.  Blank lines and lines
-that begin with '#' are skipped.
-</P>
-<P>A connection between a pair of rigid bodies is inferred if one atom is
+that begin with &#8216;#&#8217; are skipped.</p>
+<p>A connection between a pair of rigid bodies is inferred if one atom is
 common to both bodies.  The POEMS solver treats that atom as a
 spherical joint with 3 degrees of freedom.  Currently, a collection of
 bodies can only be connected by joints as a linear chain.  The entire
 collection of rigid bodies can represent one or more chains.  Other
 connection topologies (tree, ring) are not allowed, but will be added
 later.  Note that if no joints exist, it is more efficient to use the
-<A HREF = "fix_rigid.html">fix rigid</A> command to simulate the system.
-</P>
-<P>When the poems fix is defined, it will print out statistics on the
+<a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> command to simulate the system.</p>
+<p>When the poems fix is defined, it will print out statistics on the
 total # of clusters, bodies, joints, atoms involved.  A cluster in
-this context means a set of rigid bodies connected by joints.
-</P>
-<P>For computational efficiency, you should turn off pairwise and bond
+this context means a set of rigid bodies connected by joints.</p>
+<p>For computational efficiency, you should turn off pairwise and bond
 interactions within each rigid body, as they no longer contribute to
-the motion.  The "neigh_modify exclude" and "delete_bonds" commands
-can be used to do this if each rigid body is a group.
-</P>
-<P>For computational efficiency, you should only define one fix poems
+the motion.  The &#8220;neigh_modify exclude&#8221; and &#8220;delete_bonds&#8221; commands
+can be used to do this if each rigid body is a group.</p>
+<p>For computational efficiency, you should only define one fix poems
 which includes all the desired rigid bodies.  LAMMPS will allow
-multiple poems fixes to be defined, but it is more expensive.
-</P>
-<P>The degrees-of-freedom removed by coupled rigid bodies are accounted
+multiple poems fixes to be defined, but it is more expensive.</p>
+<p>The degrees-of-freedom removed by coupled rigid bodies are accounted
 for in temperature and pressure computations.  Similarly, the rigid
 body contribution to the pressure virial is also accounted for.  The
 latter is only correct if forces within the bodies have been turned
-off, and there is only a single fix poems defined.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+off, and there is only a single fix poems defined.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the POEMS package.  It is only enabled if LAMMPS
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
+This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the POEMS package.  It is only enabled if LAMMPS
 was built with that package, which also requires the POEMS library be
-built and linked with LAMMPS.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_rigid.html">fix rigid</A>, <A HREF = "delete_bonds.html">delete_bonds</A>,
-<A HREF = "neigh_modify.html">neigh_modify</A> exclude
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+built and linked with LAMMPS.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a>,
+<a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a> exclude</p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="anderson"><strong>(Anderson)</strong> Anderson, Mukherjee, Critchley, Ziegler, and Lipton
+&#8220;POEMS: Parallelizable Open-source Efficient Multibody Software &#8221;,
+Engineering With Computers (2006). (<a class="reference external" href="http://dx.doi.org/10.1007/s00366-006-0026-x">link to paper</a>)</p>
+</div>
+</div>
 
-<A NAME = "Anderson"></A>
 
-<P><B>(Anderson)</B> Anderson, Mukherjee, Critchley, Ziegler, and Lipton
-"POEMS: Parallelizable Open-source Efficient Multibody Software ",
-Engineering With Computers (2006). (<A HREF = "http://dx.doi.org/10.1007/s00366-006-0026-x">link to
-paper</A>)
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-
-
-<HR>
-
-<H3>fix pour command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID pour N type seed keyword values ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>pour = style name of this fix command 
-
-<LI>N = # of atoms to insert 
-
-<LI>type = atom type to assign to inserted atoms (offset for molecule insertion) 
-
-<LI>seed = random # seed (positive integer) 
-
-<LI>one or more keyword/value pairs may be appended to args 
-
-<LI>keyword = <I>region</I> or <I>diam</I> or <I>dens</I> or <I>vol</I> or <I>rate</I> or <I>vel</I> or <I>mol</I> or <I>rigid</I> or <I>shake</I> 
-
-<PRE>  <I>region</I> value = region-ID
+      
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+      
+    <li>fix pour command</li>
+      <li class="wy-breadcrumbs-aside">
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+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
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+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-pour-command">
+<span id="index-0"></span><h1>fix pour command<a class="headerlink" href="#fix-pour-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID pour N type seed keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>pour = style name of this fix command</li>
+<li>N = # of atoms to insert</li>
+<li>type = atom type to assign to inserted atoms (offset for molecule insertion)</li>
+<li>seed = random # seed (positive integer)</li>
+<li>one or more keyword/value pairs may be appended to args</li>
+<li>keyword = <em>region</em> or <em>diam</em> or <em>dens</em> or <em>vol</em> or <em>rate</em> or <em>vel</em> or <em>mol</em> or <em>rigid</em> or <em>shake</em></li>
+</ul>
+<pre class="literal-block">
+<em>region</em> value = region-ID
     region-ID = ID of region to use as insertion volume
-  <I>diam</I> values = dstyle args
-    dstyle = <I>one</I> or <I>range</I> or <I>poly</I>
-      <I>one</I> args = D
+  <em>diam</em> values = dstyle args
+    dstyle = <em>one</em> or <em>range</em> or <em>poly</em>
+      <em>one</em> args = D
         D = single diameter for inserted particles (distance units)
-      <I>range</I> args = Dlo Dhi
+      <em>range</em> args = Dlo Dhi
         Dlo,Dhi = range of diameters for inserted particles (distance units)
-      <I>poly</I> args = Npoly D1 P1 D2 P2 ...
+      <em>poly</em> args = Npoly D1 P1 D2 P2 ...
         Npoly = # of (D,P) pairs
         D1,D2,... = diameter for subset of inserted particles (distance units)
         P1,P2,... = percentage of inserted particles with this diameter (0-1)
-  <I>vol</I> values = fraction Nattempt
+  <em>vol</em> values = fraction Nattempt
     fraction = desired volume fraction for filling insertion volume
     Nattempt = max # of insertion attempts per atom
-  <I>rate</I> value = V
+  <em>rate</em> value = V
     V = z velocity (3d) or y velocity (2d) at which
         insertion volume moves (velocity units)
-  <I>vel</I> values (3d) = vxlo vxhi vylo vyhi vz
-  <I>vel</I> values (2d) = vxlo vxhi vy
+  <em>vel</em> values (3d) = vxlo vxhi vylo vyhi vz
+  <em>vel</em> values (2d) = vxlo vxhi vy
     vxlo,vxhi = range of x velocities for inserted particles (velocity units)
     vylo,vyhi = range of y velocities for inserted particles (velocity units)
     vz = z velocity (3d) assigned to inserted particles (velocity units)
     vy = y velocity (2d) assigned to inserted particles (velocity units)
-  <I>mol</I> value = template-ID
-    template-ID = ID of molecule template specified in a separate <A HREF = "molecule.html">molecule</A> command
-  <I>molfrac</I> values = f1 f2 ... fN
+  <em>mol</em> value = template-ID
+    template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><em>molecule</em></a> command
+  <em>molfrac</em> values = f1 f2 ... fN
     f1 to fN = relative probability of creating each of N molecules in template-ID
-  <I>rigid</I> value = fix-ID
-    fix-ID = ID of <A HREF = "fix_rigid.html">fix rigid/small</A> command
-  <I>shake</I> value = fix-ID
-    fix-ID = ID of <A HREF = "fix_shake.html">fix shake</A> command 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 3 all pour 1000 2 29494 region myblock
-fix 2 all pour 10000 1 19985583 region disk vol 0.33 100 rate 1.0 diam range 0.9 1.1 
+  <em>rigid</em> value = fix-ID
+    fix-ID = ID of <a class="reference internal" href="fix_rigid.html"><em>fix rigid/small</em></a> command
+  <em>shake</em> value = fix-ID
+    fix-ID = ID of <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 3 all pour 1000 2 29494 region myblock
+fix 2 all pour 10000 1 19985583 region disk vol 0.33 100 rate 1.0 diam range 0.9 1.1
 fix 2 all pour 10000 1 19985583 region disk diam poly 2 0.7 0.4 1.5 0.6
-fix ins all pour 500 1 4767548 vol 0.8 10 region slab mol object rigid myRigid 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Insert finite-size particles or molecules into the simulation box
+fix ins all pour 500 1 4767548 vol 0.8 10 region slab mol object rigid myRigid
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Insert finite-size particles or molecules into the simulation box
 every few timesteps within a specified region until N particles or
 molecules have been inserted.  This is typically used to model the
 pouring of granular particles into a container under the influence of
 gravity.  For the remainder of this doc page, a single inserted atom
-or molecule is referred to as a "particle".
-</P>
-<P>If inserted particles are individual atoms, they are assigned the
+or molecule is referred to as a &#8220;particle&#8221;.</p>
+<p>If inserted particles are individual atoms, they are assigned the
 specified atom type.  If they are molecules, the type of each atom in
 the inserted molecule is specified in the file read by the
-<A HREF = "molecule.html">molecule</A> command, and those values are added to the
+<a class="reference internal" href="molecule.html"><em>molecule</em></a> command, and those values are added to the
 specified atom type.  E.g. if the file specifies atom types 1,2,3, and
 those are the atom types you want for inserted molecules, then specify
-<I>type</I> = 0.  If you specify <I>type</I> = 2, the in the inserted molecule
-will have atom types 3,4,5.
-</P>
-<P>All atoms in the inserted particle are assigned to two groups: the
-default group "all" and the group specified in the fix pour command
-(which can also be "all").
-</P>
-<P>This command must use the <I>region</I> keyword to define an insertion
+<em>type</em> = 0.  If you specify <em>type</em> = 2, the in the inserted molecule
+will have atom types 3,4,5.</p>
+<p>All atoms in the inserted particle are assigned to two groups: the
+default group &#8220;all&#8221; and the group specified in the fix pour command
+(which can also be &#8220;all&#8221;).</p>
+<p>This command must use the <em>region</em> keyword to define an insertion
 volume.  The specified region must have been previously defined with a
-<A HREF = "region.html">region</A> command.  It must be of type <I>block</I> or a z-axis
-<I>cylinder</I> and must be defined with side = <I>in</I>.  The cylinder style
-of region can only be used with 3d simulations.
-</P>
-<P>Individual atoms are inserted, unless the <I>mol</I> keyword is used.  It
-specifies a <I>template-ID</I> previously defined using the
-<A HREF = "molecule.html">molecule</A> command, which reads a file that defines the
+<a class="reference internal" href="region.html"><em>region</em></a> command.  It must be of type <em>block</em> or a z-axis
+<em>cylinder</em> and must be defined with side = <em>in</em>.  The cylinder style
+of region can only be used with 3d simulations.</p>
+<p>Individual atoms are inserted, unless the <em>mol</em> keyword is used.  It
+specifies a <em>template-ID</em> previously defined using the
+<a class="reference internal" href="molecule.html"><em>molecule</em></a> command, which reads a file that defines the
 molecule.  The coordinates, atom types, center-of-mass, moments of
 inertia, etc, as well as any bond/angle/etc and special neighbor
 information for the molecule can be specified in the molecule file.
-See the <A HREF = "molecule.html">molecule</A> command for details.  The only
+See the <a class="reference internal" href="molecule.html"><em>molecule</em></a> command for details.  The only
 settings required to be in this file are the coordinates and types of
-atoms in the molecule.
-</P>
-<P>If the molecule template contains more than one molecule, the relative
+atoms in the molecule.</p>
+<p>If the molecule template contains more than one molecule, the relative
 probability of depositing each molecule can be specified by the
-<I>molfrac</I> keyword.  N relative probablities, each from 0.0 to 1.0, are
+<em>molfrac</em> keyword.  N relative probablities, each from 0.0 to 1.0, are
 specified, where N is the number of molecules in the template.  Each
 time a molecule is inserted, a random number is used to sample from
-the list of relative probabilities.  The N values must sum to 1.0.
-</P>
-<P>If you wish to insert molecules via the <I>mol</I> keyword, that will be
-treated as rigid bodies, use the <I>rigid</I> keyword, specifying as its
-value the ID of a separate <A HREF = "fix_rigid_small.html">fix rigid/small</A>
-command which also appears in your input script.
-</P>
-<P>If you wish to insert molecules via the <I>mol</I> keyword, that will have
-their bonds or angles constrained via SHAKE, use the <I>shake</I> keyword,
-specifying as its value the ID of a separate <A HREF = "fix_shake.html">fix
-shake</A> command which also appears in your input script.
-</P>
-<P>Each timestep particles are inserted, they are placed randomly inside
+the list of relative probabilities.  The N values must sum to 1.0.</p>
+<p>If you wish to insert molecules via the <em>mol</em> keyword, that will be
+treated as rigid bodies, use the <em>rigid</em> keyword, specifying as its
+value the ID of a separate <code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">rigid/small</span></code>
+command which also appears in your input script.</p>
+<p>If you wish to insert molecules via the <em>mol</em> keyword, that will have
+their bonds or angles constrained via SHAKE, use the <em>shake</em> keyword,
+specifying as its value the ID of a separate <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command which also appears in your input script.</p>
+<p>Each timestep particles are inserted, they are placed randomly inside
 the insertion volume so as to mimic a stream of poured particles.  If
 they are molecules they are also oriented randomly.  Each atom in the
 particle is tested for overlaps with existing particles, including
 effects due to periodic boundary conditions if applicable.  If an
 overlap is detected, another random insertion attempt is made; see the
-<I>vol</I> keyword discussion below.  The larger the volume of the
+<em>vol</em> keyword discussion below.  The larger the volume of the
 insertion region, the more particles that can be inserted at any one
 timestep.  Particles are inserted again after enough time has elapsed
 that the previously inserted particles fall out of the insertion
 volume under the influence of gravity.  Insertions continue every so
-many timesteps until the desired # of particles has been inserted.
-</P>
-<P>All other keywords are optional with defaults as shown below.
-</P>
-<P>The <I>diam</I> option is only used when inserting atoms and specifes the
-diameters of inserted particles.  There are 3 styles: <I>one</I>, <I>range</I>,
-or <I>poly</I>.  For <I>one</I>, all particles will have diameter <I>D</I>.  For
-<I>range</I>, the diameter of each particle will be chosen randomly and
-uniformly between the specified <I>Dlo</I> and <I>Dhi</I> bounds.  For <I>poly</I>, a
-series of <I>Npoly</I> diameters is specified.  For each diameter a
-percentage value from 0.0 to 1.0 is also specified.  The <I>Npoly</I>
-percentages must sum to 1.0.  For the example shown above with "diam 2
-0.7 0.4 1.5 0.6", all inserted particles will have a diameter of 0.7
-or 1.5.  40% of the particles will be small; 60% will be large.
-</P>
-<P>Note that for molecule insertion, the diameters of individual atoms in
+many timesteps until the desired # of particles has been inserted.</p>
+<p>All other keywords are optional with defaults as shown below.</p>
+<p>The <em>diam</em> option is only used when inserting atoms and specifes the
+diameters of inserted particles.  There are 3 styles: <em>one</em>, <em>range</em>,
+or <em>poly</em>.  For <em>one</em>, all particles will have diameter <em>D</em>.  For
+<em>range</em>, the diameter of each particle will be chosen randomly and
+uniformly between the specified <em>Dlo</em> and <em>Dhi</em> bounds.  For <em>poly</em>, a
+series of <em>Npoly</em> diameters is specified.  For each diameter a
+percentage value from 0.0 to 1.0 is also specified.  The <em>Npoly</em>
+percentages must sum to 1.0.  For the example shown above with &#8220;diam 2
+0.7 0.4 1.5 0.6&#8221;, all inserted particles will have a diameter of 0.7
+or 1.5.  40% of the particles will be small; 60% will be large.</p>
+<p>Note that for molecule insertion, the diameters of individual atoms in
 the molecule can be specified in the file read by the
-<A HREF = "molecule.html">molecule</A> command.  If not specified, the diameter of
-each atom in the molecule has a default diameter of 1.0.
-</P>
-<P>The <I>dens</I> and <I>vel</I> options enable inserted particles to have a range
+<a class="reference internal" href="molecule.html"><em>molecule</em></a> command.  If not specified, the diameter of
+each atom in the molecule has a default diameter of 1.0.</p>
+<p>The <em>dens</em> and <em>vel</em> options enable inserted particles to have a range
 of densities or xy velocities.  The specific values for a particular
 inserted particle will be chosen randomly and uniformly between the
-specified bounds.  The <I>vz</I> or <I>vy</I> value for option <I>vel</I> assigns a
-z-velocity (3d) or y-velocity (2d) to each inserted particle.
-</P>
-<P>The <I>vol</I> option specifies what volume fraction of the insertion
+specified bounds.  The <em>vz</em> or <em>vy</em> value for option <em>vel</em> assigns a
+z-velocity (3d) or y-velocity (2d) to each inserted particle.</p>
+<p>The <em>vol</em> option specifies what volume fraction of the insertion
 volume will be filled with particles.  For particles with a size
-specified by the <I>diam range</I> keyword, they are assumed to all be of
-maximum diamter <I>Dhi</I> for purposes of computing their contribution to
-the volume fraction.
-</P>
-<P>The higher the volume fraction value, the more particles are inserted
+specified by the <em>diam range</em> keyword, they are assumed to all be of
+maximum diamter <em>Dhi</em> for purposes of computing their contribution to
+the volume fraction.</p>
+<p>The higher the volume fraction value, the more particles are inserted
 each timestep.  Since inserted particles cannot overlap, the maximum
 volume fraction should be no higher than about 0.6.  Each timestep
 particles are inserted, LAMMPS will make up to a total of M tries to
 insert the new particles without overlaps, where M = # of inserted
 particles * Nattempt.  If LAMMPS is unsuccessful at completing all
-insertions, it prints a warning.
-</P>
-<P>The <I>rate</I> option moves the insertion volume in the z direction (3d)
+insertions, it prints a warning.</p>
+<p>The <em>rate</em> option moves the insertion volume in the z direction (3d)
 or y direction (2d).  This enables pouring particles from a
-successively higher height over time.
-</P>
-<P>IMPORTANT NOTE: If you are monitoring the temperature of a system
+successively higher height over time.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you are monitoring the temperature of a system
 where the particle count is changing due to adding particles, you
-typically should use the <A HREF = "compute_modify.html">compute_modify dynamic
-yes</A> command for the temperature compute you are
-using.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  This means you must be careful when restarting a
+typically should use the <a class="reference internal" href="compute_modify.html"><em>compute_modify dynamic yes</em></a> command for the temperature compute you are
+using.</p>
+</div>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  This means you must be careful when restarting a
 pouring simulation, when the restart file was written in the middle of
 the pouring operation.  Specifically, you should use a new fix pour
 command in the input script for the restarted simulation that
 continues the operation.  You will need to adjust the arguments of the
-original fix pour command to do this.
-</P>
-<P>Also note that because the state of the random number generator is not
-saved in restart files, you cannot do "exact" restarts with this fix,
+original fix pour command to do this.</p>
+<p>Also note that because the state of the random number generator is not
+saved in restart files, you cannot do &#8220;exact&#8221; restarts with this fix,
 where the simulation continues on the same as if no restart had taken
 place.  However, in a statistical sense, a restarted simulation should
 produce the same behavior if you adjust the fix pour parameters
-appropriately.
-</P>
-<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
+appropriately.</p>
+<p>None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options are relevant to this
 fix.  No global or per-atom quantities are stored by this fix for
-access by various <A HREF = "Section_howto.html#howto_15">output commands</A>.  No
-parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the GRANULAR package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>For 3d simulations, a gravity fix in the -z direction must be defined
+access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No
+parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the GRANULAR package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>For 3d simulations, a gravity fix in the -z direction must be defined
 for use in conjunction with this fix.  For 2d simulations, gravity
-must be defined in the -y direction.
-</P>
-<P>The specified insertion region cannot be a "dynamic" region, as
-defined by the <A HREF = "region.html">region</A> command.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_deposit.html">fix_deposit</A>, <A HREF = "fix_gravity.html">fix_gravity</A>,
-<A HREF = "region.html">region</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>Insertions are performed for individual particles, i.e. no <I>mol</I>
-setting is defined.  If the <I>mol</I> keyword is used, the default for
-<I>molfrac</I> is an equal probabilities for all molecules in the template.
+must be defined in the -y direction.</p>
+<p>The specified insertion region cannot be a &#8220;dynamic&#8221; region, as
+defined by the <a class="reference internal" href="region.html"><em>region</em></a> command.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_deposit.html"><em>fix_deposit</em></a>, <a class="reference internal" href="fix_gravity.html"><em>fix_gravity</em></a>,
+<a class="reference internal" href="region.html"><em>region</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>Insertions are performed for individual particles, i.e. no <em>mol</em>
+setting is defined.  If the <em>mol</em> keyword is used, the default for
+<em>molfrac</em> is an equal probabilities for all molecules in the template.
 Additional option defaults are diam = one 1.0, dens = 1.0 1.0, vol =
-0.25 50, rate = 0.0, vel = 0.0 0.0 0.0 0.0 0.0.
-</P>
-</HTML>
+0.25 50, rate = 0.0, vel = 0.0 0.0 0.0 0.0 0.0.</p>
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diff --git a/doc/fix_press_berendsen.html b/doc/fix_press_berendsen.html
index 673c1b3436..a6ea0f977f 100644
--- a/doc/fix_press_berendsen.html
+++ b/doc/fix_press_berendsen.html
@@ -1,227 +1,384 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-
-
-<HR>
-
-<H3>fix press/berendsen command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID press/berendsen keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>press/berendsen = style name of this fix command 
-
-<PRE>one or more keyword value pairs may be appended
-keyword = <I>iso</I> or <I>aniso</I> or <I>x</I> or <I>y</I> or <I>z</I> or <I>couple</I> or <I>dilate</I> or <I>modulus</I>
-  <I>iso</I> or <I>aniso</I> values = Pstart Pstop Pdamp
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix press/berendsen command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-press-berendsen-command">
+<span id="index-0"></span><h1>fix press/berendsen command<a class="headerlink" href="#fix-press-berendsen-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID press/berendsen keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>press/berendsen = style name of this fix command</li>
+</ul>
+<pre class="literal-block">
+one or more keyword value pairs may be appended
+keyword = <em>iso</em> or <em>aniso</em> or <em>x</em> or <em>y</em> or <em>z</em> or <em>couple</em> or <em>dilate</em> or <em>modulus</em>
+  <em>iso</em> or <em>aniso</em> values = Pstart Pstop Pdamp
     Pstart,Pstop = scalar external pressure at start/end of run (pressure units)
     Pdamp = pressure damping parameter (time units)
-  <I>x</I> or <I>y</I> or <I>z</I> values = Pstart Pstop Pdamp
+  <em>x</em> or <em>y</em> or <em>z</em> values = Pstart Pstop Pdamp
     Pstart,Pstop = external stress tensor component at start/end of run (pressure units)
     Pdamp = stress damping parameter (time units)
-  <I>couple</I> = <I>none</I> or <I>xyz</I> or <I>xy</I> or <I>yz</I> or <I>xz</I>
-  <I>modulus</I> value = bulk modulus of system (pressure units)
-  <I>dilate</I> value = <I>all</I> or <I>partial</I> 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all press/berendsen iso 0.0 0.0 1000.0
-fix 2 all press/berendsen aniso 0.0 0.0 1000.0 dilate partial 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Reset the pressure of the system by using a Berendsen barostat
-<A HREF = "#Berendsen">(Berendsen)</A>, which rescales the system volume and
+  <em>couple</em> = <em>none</em> or <em>xyz</em> or <em>xy</em> or <em>yz</em> or <em>xz</em>
+  <em>modulus</em> value = bulk modulus of system (pressure units)
+  <em>dilate</em> value = <em>all</em> or <em>partial</em>
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all press/berendsen iso 0.0 0.0 1000.0
+fix 2 all press/berendsen aniso 0.0 0.0 1000.0 dilate partial
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Reset the pressure of the system by using a Berendsen barostat
+<a class="reference internal" href="fix_temp_berendsen.html#berendsen"><span>(Berendsen)</span></a>, which rescales the system volume and
 (optionally) the atoms coordinates within the simulation box every
-timestep.
-</P>
-<P>Regardless of what atoms are in the fix group, a global pressure is
+timestep.</p>
+<p>Regardless of what atoms are in the fix group, a global pressure is
 computed for all atoms.  Similarly, when the size of the simulation
 box is changed, all atoms are re-scaled to new positions, unless the
-keyword <I>dilate</I> is specified with a value of <I>partial</I>, in which case
+keyword <em>dilate</em> is specified with a value of <em>partial</em>, in which case
 only the atoms in the fix group are re-scaled.  The latter can be
 useful for leaving the coordinates of atoms in a solid substrate
-unchanged and controlling the pressure of a surrounding fluid.
-</P>
-<P>IMPORTANT NOTE: Unlike the <A HREF = "fix_nh.html">fix npt</A> or <A HREF = "fix_nh.html">fix
-nph</A> commands which perform Nose/Hoover barostatting AND
+unchanged and controlling the pressure of a surrounding fluid.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Unlike the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> or <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> commands which perform Nose/Hoover barostatting AND
 time integration, this fix does NOT perform time integration.  It only
 modifies the box size and atom coordinates to effect barostatting.
-Thus you must use a separate time integration fix, like <A HREF = "fix_nve.html">fix
-nve</A> or <A HREF = "fix_nh.html">fix nvt</A> to actually update the
+Thus you must use a separate time integration fix, like <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> or <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> to actually update the
 positions and velocities of atoms.  This fix can be used in
 conjunction with thermostatting fixes to control the temperature, such
-as <A HREF = "fix_nh.html">fix nvt</A> or <A HREF = "fix_langevin.html">fix langevin</A> or <A HREF = "fix_temp_berendsen.html">fix
-temp/berendsen</A>.
-</P>
-<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
+as <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> or <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> or <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a>.</p>
+</div>
+<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting and barostatting.
-</P>
-<HR>
-
-<P>The barostat is specified using one or more of the <I>iso</I>, <I>aniso</I>,
-<I>x</I>, <I>y</I>, <I>z</I>, and <I>couple</I> keywords.  These keywords give you the
+thermostatting and barostatting.</p>
+<hr class="docutils" />
+<p>The barostat is specified using one or more of the <em>iso</em>, <em>aniso</em>,
+<em>x</em>, <em>y</em>, <em>z</em>, and <em>couple</em> keywords.  These keywords give you the
 ability to specify the 3 diagonal components of an external stress
 tensor, and to couple various of these components together so that the
 dimensions they represent are varied together during a
-constant-pressure simulation.  Unlike the <A HREF = "fix_nh.html">fix npt</A> and
-<A HREF = "fix_nh.html">fix nph</A> commands, this fix cannot be used with triclinic
+constant-pressure simulation.  Unlike the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> and
+<a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> commands, this fix cannot be used with triclinic
 (non-orthogonal) simulation boxes to control all 6 components of the
-general pressure tensor.
-</P>
-<P>The target pressures for each of the 3 diagonal components of the
-stress tensor can be specified independently via the <I>x</I>, <I>y</I>, <I>z</I>,
+general pressure tensor.</p>
+<p>The target pressures for each of the 3 diagonal components of the
+stress tensor can be specified independently via the <em>x</em>, <em>y</em>, <em>z</em>,
 keywords, which correspond to the 3 simulation box dimensions.  For
 each component, the external pressure or tensor component at each
-timestep is a ramped value during the run from <I>Pstart</I> to <I>Pstop</I>.
+timestep is a ramped value during the run from <em>Pstart</em> to <em>Pstop</em>.
 If a target pressure is specified for a component, then the
 corresponding box dimension will change during a simulation.  For
-example, if the <I>y</I> keyword is used, the y-box length will change.  A
+example, if the <em>y</em> keyword is used, the y-box length will change.  A
 box dimension will not change if that component is not specified,
-although you have the option to change that dimension via the <A HREF = "fix_deform.html">fix
-deform</A> command.
-</P>
-<P>For all barostat keywords, the <I>Pdamp</I> parameter determines the time
+although you have the option to change that dimension via the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> command.</p>
+<p>For all barostat keywords, the <em>Pdamp</em> parameter determines the time
 scale on which pressure is relaxed.  For example, a value of 1000.0
 means to relax the pressure in a timespan of (roughly) 1000 time units
-(tau or fmsec or psec - see the <A HREF = "units.html">units</A> command).
-</P>
-<P>IMPORTANT NOTE: The relaxation time is actually also a function of the
+(tau or fmsec or psec - see the <a class="reference internal" href="units.html"><em>units</em></a> command).</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The relaxation time is actually also a function of the
 bulk modulus of the system (inverse of isothermal compressibility).
 The bulk modulus has units of pressure and is the amount of pressure
 that would need to be applied (isotropically) to reduce the volume of
 the system by a factor of 2 (assuming the bulk modulus was a constant,
-independent of density, which it's not).  The bulk modulus can be set
-via the keyword <I>modulus</I>.  The <I>Pdamp</I> parameter is effectively
+independent of density, which it&#8217;s not).  The bulk modulus can be set
+via the keyword <em>modulus</em>.  The <em>Pdamp</em> parameter is effectively
 multiplied by the bulk modulus, so if the pressure is relaxing faster
 than expected or desired, increasing the bulk modulus has the same
-effect as increasing <I>Pdamp</I>.  The converse is also true.  LAMMPS does
+effect as increasing <em>Pdamp</em>.  The converse is also true.  LAMMPS does
 not attempt to guess a correct value of the bulk modulus; it just uses
 10.0 as a default value which gives reasonable relaxation for a
 Lennard-Jones liquid, but will be way off for other materials and way
 too small for solids.  Thus you should experiment to find appropriate
-values of <I>Pdamp</I> and/or the <I>modulus</I> when using this fix.
-</P>
-<HR>
-
-<P>The <I>couple</I> keyword allows two or three of the diagonal components of
-the pressure tensor to be "coupled" together.  The value specified
-with the keyword determines which are coupled.  For example, <I>xz</I>
-means the <I>Pxx</I> and <I>Pzz</I> components of the stress tensor are coupled.
-<I>Xyz</I> means all 3 diagonal components are coupled.  Coupling means two
+values of <em>Pdamp</em> and/or the <em>modulus</em> when using this fix.</p>
+</div>
+<hr class="docutils" />
+<p>The <em>couple</em> keyword allows two or three of the diagonal components of
+the pressure tensor to be &#8220;coupled&#8221; together.  The value specified
+with the keyword determines which are coupled.  For example, <em>xz</em>
+means the <em>Pxx</em> and <em>Pzz</em> components of the stress tensor are coupled.
+<em>Xyz</em> means all 3 diagonal components are coupled.  Coupling means two
 things: the instantaneous stress will be computed as an average of the
 corresponding diagonal components, and the coupled box dimensions will
 be changed together in lockstep, meaning coupled dimensions will be
 dilated or contracted by the same percentage every timestep.  The
-<I>Pstart</I>, <I>Pstop</I>, <I>Pdamp</I> parameters for any coupled dimensions must
-be identical.  <I>Couple xyz</I> can be used for a 2d simulation; the <I>z</I>
-dimension is simply ignored.
-</P>
-<HR>
-
-<P>The <I>iso</I> and <I>aniso</I> keywords are simply shortcuts that are
-equivalent to specifying several other keywords together.
-</P>
-<P>The keyword <I>iso</I> means couple all 3 diagonal components together when
+<em>Pstart</em>, <em>Pstop</em>, <em>Pdamp</em> parameters for any coupled dimensions must
+be identical.  <em>Couple xyz</em> can be used for a 2d simulation; the <em>z</em>
+dimension is simply ignored.</p>
+<hr class="docutils" />
+<p>The <em>iso</em> and <em>aniso</em> keywords are simply shortcuts that are
+equivalent to specifying several other keywords together.</p>
+<p>The keyword <em>iso</em> means couple all 3 diagonal components together when
 pressure is computed (hydrostatic pressure), and dilate/contract the
-dimensions together.  Using "iso Pstart Pstop Pdamp" is the same as
-specifying these 4 keywords:
-</P>
-<PRE>x Pstart Pstop Pdamp
+dimensions together.  Using &#8220;iso Pstart Pstop Pdamp&#8221; is the same as
+specifying these 4 keywords:</p>
+<div class="highlight-python"><div class="highlight"><pre>x Pstart Pstop Pdamp
 y Pstart Pstop Pdamp
 z Pstart Pstop Pdamp
-couple xyz 
-</PRE>
-<P>The keyword <I>aniso</I> means <I>x</I>, <I>y</I>, and <I>z</I> dimensions are controlled
-independently using the <I>Pxx</I>, <I>Pyy</I>, and <I>Pzz</I> components of the
+couple xyz
+</pre></div>
+</div>
+<p>The keyword <em>aniso</em> means <em>x</em>, <em>y</em>, and <em>z</em> dimensions are controlled
+independently using the <em>Pxx</em>, <em>Pyy</em>, and <em>Pzz</em> components of the
 stress tensor as the driving forces, and the specified scalar external
-pressure.  Using "aniso Pstart Pstop Pdamp" is the same as specifying
-these 4 keywords:
-</P>
-<PRE>x Pstart Pstop Pdamp
+pressure.  Using &#8220;aniso Pstart Pstop Pdamp&#8221; is the same as specifying
+these 4 keywords:</p>
+<div class="highlight-python"><div class="highlight"><pre>x Pstart Pstop Pdamp
 y Pstart Pstop Pdamp
 z Pstart Pstop Pdamp
-couple none 
-</PRE>
-<HR>
-
-<P>This fix computes a temperature and pressure each timestep.  To do
-this, the fix creates its own computes of style "temp" and "pressure",
-as if these commands had been issued:
-</P>
-<PRE>compute fix-ID_temp group-ID temp
-compute fix-ID_press group-ID pressure fix-ID_temp 
-</PRE>
-<P>See the <A HREF = "compute_temp.html">compute temp</A> and <A HREF = "compute_pressure.html">compute
-pressure</A> commands for details.  Note that the
-IDs of the new computes are the fix-ID + underscore + "temp" or fix_ID
-+ underscore + "press", and the group for the new computes is the same
-as the fix group.
-</P>
-<P>Note that these are NOT the computes used by thermodynamic output (see
-the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>
-and <I>thermo_press</I>.  This means you can change the attributes of this
-fix's temperature or pressure via the
-<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
-or pressure during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
-custom</A> command using the appropriate compute-ID.
-It also means that changing attributes of <I>thermo_temp</I> or
-<I>thermo_press</I> will have no effect on this fix.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> and <I>press</I> options are
+couple none
+</pre></div>
+</div>
+<hr class="docutils" />
+<p>This fix computes a temperature and pressure each timestep.  To do
+this, the fix creates its own computes of style &#8220;temp&#8221; and &#8220;pressure&#8221;,
+as if these commands had been issued:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp group-ID temp
+compute fix-ID_press group-ID pressure fix-ID_temp
+</pre></div>
+</div>
+<p>See the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> and <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> commands for details.  Note that the
+IDs of the new computes are the fix-ID + underscore + &#8220;temp&#8221; or fix_ID
++ underscore + &#8220;press&#8221;, and the group for the new computes is the same
+as the fix group.</p>
+<p>Note that these are NOT the computes used by thermodynamic output (see
+the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>
+and <em>thermo_press</em>.  This means you can change the attributes of this
+fix&#8217;s temperature or pressure via the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
+or pressure during thermodynamic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
+It also means that changing attributes of <em>thermo_temp</em> or
+<em>thermo_press</em> will have no effect on this fix.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> and <em>press</em> options are
 supported by this fix.  You can use them to assign a
-<A HREF = "compute.html">compute</A> you have defined to this fix which will be used
+<a class="reference internal" href="compute.html"><em>compute</em></a> you have defined to this fix which will be used
 in its temperature and pressure calculations.  If you do this, note
 that the kinetic energy derived from the compute temperature should be
 consistent with the virial term computed using all atoms for the
 pressure.  LAMMPS will warn you if you choose to compute temperature
-on a subset of atoms.
-</P>
-<P>No global or per-atom quantities are stored by this fix for access by
-various <A HREF = "Section_howto.html#howto_15">output commands</A>.
-</P>
-<P>This fix can ramp its target pressure over multiple runs, using the
-<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
-<A HREF = "run.html">run</A> command for details of how to do this.
-</P>
-<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>Any dimension being adjusted by this fix must be periodic.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nh.html">fix nph</A>, <A HREF = "fix_nh.html">fix
-npt</A>, <A HREF = "fix_temp_berendsen.html">fix temp/berendsen</A>,
-<A HREF = "fix_modify.html">fix_modify</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The keyword defaults are dilate = all, modulus = 10.0 in units of
-pressure for whatever <A HREF = "units.html">units</A> are defined.
-</P>
-<HR>
+on a subset of atoms.</p>
+<p>No global or per-atom quantities are stored by this fix for access by
+various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.</p>
+<p>This fix can ramp its target pressure over multiple runs, using the
+<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
+<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
+<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>Any dimension being adjusted by this fix must be periodic.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a>,
+<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The keyword defaults are dilate = all, modulus = 10.0 in units of
+pressure for whatever <a class="reference internal" href="units.html"><em>units</em></a> are defined.</p>
+<hr class="docutils" />
+<p id="berendsen"><strong>(Berendsen)</strong> Berendsen, Postma, van Gunsteren, DiNola, Haak, J Chem
+Phys, 81, 3684 (1984).</p>
+</div>
+</div>
 
-<A NAME = "Berendsen"></A>
 
-<P><B>(Berendsen)</B> Berendsen, Postma, van Gunsteren, DiNola, Haak, J Chem
-Phys, 81, 3684 (1984).
-</P>
-</HTML>
+           </div>
+          </div>
+          <footer>
+  
+
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diff --git a/doc/fix_print.html b/doc/fix_print.html
index 98b233769b..b29f5c1d37 100644
--- a/doc/fix_print.html
+++ b/doc/fix_print.html
@@ -1,100 +1,275 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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-
-
-<HR>
-
-<H3>fix print command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID print N string keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>print = style name of this fix command 
-
-<LI>N = print every N steps 
-
-<LI>string = text string to print with optional variable names 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>file</I> or <I>append</I> or <I>screen</I> or <I>title</I> 
-
-<PRE>  <I>file</I> value = filename
-  <I>append</I> value = filename
-  <I>screen</I> value = <I>yes</I> or <I>no</I>
-  <I>title</I> value = string
-    string =  text to print as 1st line of output file 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix extra all print 100 "Coords of marker atom = $x $y $z"
-fix extra all print 100 "Coords of marker atom = $x $y $z" file coord.txt 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Print a text string every N steps during a simulation run.  This can
+      
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+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-print-command">
+<span id="index-0"></span><h1>fix print command<a class="headerlink" href="#fix-print-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID print N string keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>print = style name of this fix command</li>
+<li>N = print every N steps</li>
+<li>string = text string to print with optional variable names</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>file</em> or <em>append</em> or <em>screen</em> or <em>title</em></li>
+</ul>
+<pre class="literal-block">
+<em>file</em> value = filename
+  <em>append</em> value = filename
+  <em>screen</em> value = <em>yes</em> or <em>no</em>
+  <em>title</em> value = string
+    string =  text to print as 1st line of output file
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix extra all print 100 &quot;Coords of marker atom = $x $y $z&quot;
+fix extra all print 100 &quot;Coords of marker atom = $x $y $z&quot; file coord.txt
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Print a text string every N steps during a simulation run.  This can
 be used for diagnostic purposes or as a debugging tool to monitor some
 quantity during a run.  The text string must be a single argument, so
 it should be enclosed in double quotes if it is more than one word.
 If it contains variables it must be enclosed in double quotes to
 insure they are not evaluated when the input script line is read, but
-will instead be evaluated each time the string is printed.
-</P>
-<P>See the <A HREF = "variable.html">variable</A> command for a description of <I>equal</I>
+will instead be evaluated each time the string is printed.</p>
+<p>See the <a class="reference internal" href="variable.html"><em>variable</em></a> command for a description of <em>equal</em>
 style variables which are the most useful ones to use with the fix
 print command, since they are evaluated afresh each timestep that the
 fix print line is output.  Equal-style variables calculate formulas
 involving mathematical operations, atom properties, group properties,
 thermodynamic properties, global values calculated by a
-<A HREF = "compute.html">compute</A> or <A HREF = "fix.html">fix</A>, or references to other
-<A HREF = "variable.html">variables</A>.
-</P>
-<P>If the <I>file</I> or <I>append</I> keyword is used, a filename is specified to
-which the output generated by this fix will be written.  If <I>file</I> is
+<a class="reference internal" href="compute.html"><em>compute</em></a> or <a class="reference internal" href="fix.html"><em>fix</em></a>, or references to other
+<a class="reference internal" href="variable.html"><em>variables</em></a>.</p>
+<p>If the <em>file</em> or <em>append</em> keyword is used, a filename is specified to
+which the output generated by this fix will be written.  If <em>file</em> is
 used, then the filename is overwritten if it already exists.  If
-<I>append</I> is used, then the filename is appended to if it already
-exists, or created if it does not exist.
-</P>
-<P>If the <I>screen</I> keyword is used, output by this fix to the screen and
-logfile can be turned on or off as desired.
-</P>
-<P>The <I>title</I> keyword allow specification of the string that will be
-printed as the first line of the output file, assuming the <I>file</I>
-keyword was used.  By default, the title line is as follows:
-</P>
-<PRE># Fix print output for fix ID 
-</PRE>
-<P>where ID is replaced with the fix-ID.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+<em>append</em> is used, then the filename is appended to if it already
+exists, or created if it does not exist.</p>
+<p>If the <em>screen</em> keyword is used, output by this fix to the screen and
+logfile can be turned on or off as desired.</p>
+<p>The <em>title</em> keyword allow specification of the string that will be
+printed as the first line of the output file, assuming the <em>file</em>
+keyword was used.  By default, the title line is as follows:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="c"># Fix print output for fix ID</span>
+</pre></div>
+</div>
+<p>where ID is replaced with the fix-ID.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "variable.html">variable</A>, <A HREF = "print.html">print</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are no file output, screen = yes, and title string
-as described above.
-</P>
-</HTML>
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
+This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="variable.html"><em>variable</em></a>, <a class="reference internal" href="print.html"><em>print</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are no file output, screen = yes, and title string
+as described above.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
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+        &copy; Copyright .
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+</html>
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diff --git a/doc/fix_property_atom.html b/doc/fix_property_atom.html
index c17eb032c2..7c5501c52d 100644
--- a/doc/fix_property_atom.html
+++ b/doc/fix_property_atom.html
@@ -1,226 +1,387 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-
-
-<HR>
-
-<H3>fix property/atom command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID property/atom vec1 vec2 ... keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>property/atom = style name of this fix command 
-
-<LI>vec1,vec2,... = <I>mol</I> or <I>q</I> or <I>i_name</I> or <I>d_name</I> 
-
-<PRE>  <I>mol</I> = molecule IDs
-  <I>q</I> = charge
-  <I>i_name</I> = new integer vector referenced by name
-  <I>d_name</I> = new floating-point vector referenced by name 
-</PRE>
-<LI>zero of more keyword/value pairs may be appended 
-
-<LI>keyword = <I>ghost</I> 
-
-<PRE>  <I>ghost</I> value = <I>no</I> or <I>yes</I> for whether ghost atom info in communicated 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all property/atom mol
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix property/atom command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-property-atom-command">
+<span id="index-0"></span><h1>fix property/atom command<a class="headerlink" href="#fix-property-atom-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID property/atom vec1 vec2 ... keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>property/atom = style name of this fix command</li>
+<li>vec1,vec2,... = <em>mol</em> or <em>q</em> or <em>i_name</em> or <em>d_name</em></li>
+</ul>
+<pre class="literal-block">
+<em>mol</em> = molecule IDs
+  <em>q</em> = charge
+  <em>i_name</em> = new integer vector referenced by name
+  <em>d_name</em> = new floating-point vector referenced by name
+</pre>
+<ul class="simple">
+<li>zero of more keyword/value pairs may be appended</li>
+<li>keyword = <em>ghost</em></li>
+</ul>
+<pre class="literal-block">
+<em>ghost</em> value = <em>no</em> or <em>yes</em> for whether ghost atom info in communicated
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all property/atom mol
 fix 1 all property/atom i_myflag1 i_myflag2
-fix 1 all property/atom d_sx d_sy d_sz 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Create one or more additional per-atom vectors to store information
-about atoms and to use during a simulation.  The specified <I>group-ID</I>
-is ignored by this fix.
-</P>
-<P>The atom style used for a simulation defines a set of per-atom
-properties, as explained on the <A HREF = "atom_style.html">atom_style</A> and
-<A HREF = "read_data.html">read_data</A> doc pages.  The latter command allows these
+fix 1 all property/atom d_sx d_sy d_sz
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Create one or more additional per-atom vectors to store information
+about atoms and to use during a simulation.  The specified <em>group-ID</em>
+is ignored by this fix.</p>
+<p>The atom style used for a simulation defines a set of per-atom
+properties, as explained on the <a class="reference internal" href="atom_style.html"><em>atom_style</em></a> and
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> doc pages.  The latter command allows these
 properties to be defined for each atom in the system when a data file
 is read.  This fix will augment the set of properties with new custom
-ones.
-</P>
-<P>This can be useful in at least two scenarios.
-</P>
-<P>If the atom style does not define molecule IDs or per-atom charge,
-they can be added using the <I>mol</I> or <I>q</I> keywords.  This can be
-useful, e.g, to define "molecules" to use as rigid bodies with the
-<A HREF = "fix_rigid.html">fix rigid</A> command, or just to carry around an extra
+ones.</p>
+<p>This can be useful in at least two scenarios.</p>
+<p>If the atom style does not define molecule IDs or per-atom charge,
+they can be added using the <em>mol</em> or <em>q</em> keywords.  This can be
+useful, e.g, to define &#8220;molecules&#8221; to use as rigid bodies with the
+<a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> command, or just to carry around an extra
 flag with the atoms (stored as a molecule ID).  An alternative is to
 use an atom style that does define molecule IDs or charge or to use a
 hybrid atom style that combines two styles to allow for molecule IDs
 or charge, but that has 2 practical drawbacks.  First it typically
 necessitates changing the format of the data file.  And it may define
-additional properties that aren't needed such as bond lists, which has
-some overhead when there are no bonds.
-</P>
-<P>In the future, we may add additional per-atom properties similar to
-<I>mol</I> or <I>q</I>, which "turn-on" specific properties defined by some atom
-styles, so they can be used by atom styles that don't define them.
-</P>
-<P>More generally, the <I>i_name</I> and <I>d_name</I> vectors allow one or more
+additional properties that aren&#8217;t needed such as bond lists, which has
+some overhead when there are no bonds.</p>
+<p>In the future, we may add additional per-atom properties similar to
+<em>mol</em> or <em>q</em>, which &#8220;turn-on&#8221; specific properties defined by some atom
+styles, so they can be used by atom styles that don&#8217;t define them.</p>
+<p>More generally, the <em>i_name</em> and <em>d_name</em> vectors allow one or more
 new custom per-atom properties to be defined.  Each name must be
 unique and can use alphanumeric or underscore characters.  These
 vectors can store whatever values you decide are useful in your
 simulation.  As explained below there are several ways to initialize
 and access and output these values, both via input script commands and
-in new code that you add to LAMMPS.
-</P>
-<P>This is effectively a simple way to add per-atom properties to a model
-without needing to write code for a new <A HREF = "atom_style.html">atom style</A>
+in new code that you add to LAMMPS.</p>
+<p>This is effectively a simple way to add per-atom properties to a model
+without needing to write code for a new <a class="reference internal" href="atom_style.html"><em>atom style</em></a>
 that defines the properties.  Note however that implementing a new
 atom style allows new atom properties to be more tightly and
-seamlessly integrated with the rest of the code.
-</P>
-<P>The new atom properties encode values that migrate with atoms to new
+seamlessly integrated with the rest of the code.</p>
+<p>The new atom properties encode values that migrate with atoms to new
 processors and are written to restart files.  If you want the new
-properties to also be defined for ghost atoms, then use the <I>ghost</I>
-keyword with a value of <I>yes</I>.  This will invoke extra communication
+properties to also be defined for ghost atoms, then use the <em>ghost</em>
+keyword with a value of <em>yes</em>.  This will invoke extra communication
 when ghost atoms are created (at every re-neighboring) to insure the
-new properties are also defined for the ghost atoms.
-</P>
-<P>IMPORTANT NOTE: If you use this command with the <I>mol</I> or <I>charge</I>
-vectors than you most likely want to set <I>ghost</I> yes, since these
+new properties are also defined for the ghost atoms.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you use this command with the <em>mol</em> or <em>charge</em>
+vectors than you most likely want to set <em>ghost</em> yes, since these
 properties are stored with ghost atoms if you use an
-<A HREF = "atom_style.html">atom_style</A> that defines them, and many LAMMPS
+<a class="reference internal" href="atom_style.html"><em>atom_style</em></a> that defines them, and many LAMMPS
 operations that use molecule IDs or charge, such as neighbor lists and
 pair styles, will expect ghost atoms to have these valuse.  LAMMPS
 will issue a warning it you define those vectors but do not set
-<I>ghost</I> yes.
-</P>
-<P>IMPORTANT NOTE: The properties for ghost atoms are not updated every
+<em>ghost</em> yes.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The properties for ghost atoms are not updated every
 timestep, but only once every few steps when neighbor lists are
-re-built.  Thus the <I>ghost</I> keyword is suitable for static properties,
+re-built.  Thus the <em>ghost</em> keyword is suitable for static properties,
 like molecule IDs, but not for dynamic properties that change every
 step.  For the latter, the code you add to LAMMPS to change the
 properties will also need to communicate their new values to/from
-ghost atoms, an operation that can be invoked from within a <A HREF = "pair_style.html">pair
-style</A> or <A HREF = "fix.html">fix</A> or <A HREF = "compute.html">compute</A>
-that you write.
-</P>
-<HR>
-
-<P>This fix is one of a small number that can be defined in an input
+ghost atoms, an operation that can be invoked from within a <a class="reference internal" href="pair_style.html"><em>pair style</em></a> or <a class="reference internal" href="fix.html"><em>fix</em></a> or <a class="reference internal" href="compute.html"><em>compute</em></a>
+that you write.</p>
+</div>
+<hr class="docutils" />
+<p>This fix is one of a small number that can be defined in an input
 script before the simulation box is created or atoms are defined.
-This is so it can be used with the <A HREF = "read_data.html">read_data</A> command
-as described below.
-</P>
-<P>Per-atom properties that are defined by the <A HREF = "atom_style.html">atom
-style</A> are initialized when atoms are created, e.g. by
-the <A HREF = "read_data.html">read_data</A> or <A HREF = "create_atoms.html">create_atoms</A>
+This is so it can be used with the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command
+as described below.</p>
+<p>Per-atom properties that are defined by the <a class="reference internal" href="atom_style.html"><em>atom style</em></a> are initialized when atoms are created, e.g. by
+the <a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>
 commands.  The per-atom properaties defined by this fix are not.  So
 you need to initialize them explicitly.  This can be done by the
-<A HREF = "read_data.html">read_data</A> command, using its <I>fix</I> keyword and
-passing it the fix-ID of this fix.
-</P>
-<P>Thus these commands:
-</P>
-<PRE>fix prop all property/atom mol d_flag
-read_data data.txt fix prop NULL Molecules 
-</PRE>
-<P>would allow a data file to have a section like this:
-</P>
-<PRE>Molecules 
-</PRE>
-<PRE>1 4 1.5
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command, using its <em>fix</em> keyword and
+passing it the fix-ID of this fix.</p>
+<p>Thus these commands:</p>
+<div class="highlight-python"><div class="highlight"><pre>fix prop all property/atom mol d_flag
+read_data data.txt fix prop NULL Molecules
+</pre></div>
+</div>
+<p>would allow a data file to have a section like this:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">Molecules</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>1 4 1.5
 2 4 3.0
 3 10 1.0
 4 10 1.0
 5 10 1.0
 ...
-N 763 4.5 
-</PRE>
-<P>where N is the number of atoms, and the first field on each line is
+N 763 4.5
+</pre></div>
+</div>
+<p>where N is the number of atoms, and the first field on each line is
 the atom-ID, followed by a molecule-ID and a floating point value that
-will be stored in a new property called "flag".  Note that the list of
-per-atom properties can be in any order.
-</P>
-<P>Another way of initializing the new properties is via the
-<A HREF = "set.html">set</A> command.  For example, if you wanted molecules
+will be stored in a new property called &#8220;flag&#8221;.  Note that the list of
+per-atom properties can be in any order.</p>
+<p>Another way of initializing the new properties is via the
+<a class="reference internal" href="set.html"><em>set</em></a> command.  For example, if you wanted molecules
 defined for every set of 10 atoms, based on their atom-IDs,
-these commands could be used:
-</P>
-<PRE>fix prop all property/atom mol
+these commands could be used:</p>
+<div class="highlight-python"><div class="highlight"><pre>fix prop all property/atom mol
 variable cluster atom ((id-1)/10)+1
-set id * mol v_cluster 
-</PRE>
-<P>The <A HREF = "variable.html">atom-style variable</A> will create values for atoms
+set id * mol v_cluster
+</pre></div>
+</div>
+<p>The <a class="reference internal" href="variable.html"><em>atom-style variable</em></a> will create values for atoms
 with IDs 31,32,33,...40 that are 4.0,4.1,4.2,...,4.9.  When the
-<A HREF = "set.html">set</A> commands assigns them to the molecule ID for each atom,
+<a class="reference internal" href="set.html"><em>set</em></a> commands assigns them to the molecule ID for each atom,
 they will be truncated to an integer value, so atoms 31-40 will all be
-assigned a molecule ID of 4.
-</P>
-<P>Note that <A HREF = "variable.html">atomfile-style variables</A> can also be used in
+assigned a molecule ID of 4.</p>
+<p>Note that <a class="reference internal" href="variable.html"><em>atomfile-style variables</em></a> can also be used in
 place of atom-style variables, which means in this case that the
 molecule IDs could be read-in from a separate file and assinged by the
-<A HREF = "set.html">set</A> command.  This allows you to initialize new per-atom
-properties in a completely general fashion.
-</P>
-<HR>
-
-<P>For new atom properties specified as <I>i_name</I> or <I>d_name</I>, the
-<A HREF = "compute_property_atom.html">compute property/atom</A> command can access
-their values.  This means that the values can be output via the <A HREF = "dump.html">dump
-custom</A> command, accessed by fixes like <A HREF = "fix_ave_atom.html">fix
-ave/atom</A>, accessed by other computes like <A HREF = "compute_reduce.html">compute
-reduce</A>, or used in <A HREF = "variables">atom-style
-variables</A>.
-</P>
-<P>For example, these commands will output two new properties to a custom
-dump file:
-</P>
-<PRE>fix prop all property/atom i_flag1 d_flag2
+<a class="reference internal" href="set.html"><em>set</em></a> command.  This allows you to initialize new per-atom
+properties in a completely general fashion.</p>
+<hr class="docutils" />
+<p>For new atom properties specified as <em>i_name</em> or <em>d_name</em>, the
+<a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a> command can access
+their values.  This means that the values can be output via the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command, accessed by fixes like <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>, accessed by other computes like <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a>, or used in <a class="reference external" href="variables">atom-style variables</a>.</p>
+<p>For example, these commands will output two new properties to a custom
+dump file:</p>
+<div class="highlight-python"><div class="highlight"><pre>fix prop all property/atom i_flag1 d_flag2
 compute 1 all property/atom i_flag1 d_flag2
-dump 1 all custom 100 tmp.dump id x y z c_1[1] c_1[2] 
-</PRE>
-<HR>
-
-<P>If you wish to add new <A HREF = "pair_style.html">pair styles</A>,
-<A HREF = "fix.html">fixes</A>, or <A HREF = "compute.html">computes</A> that use the per-atom
-properties defined by this fix, see <A HREF = "Section_modify.html#mod_1">Section
-modify</A> of the manual which has some details
-on how the properties can be accessed from added classes.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>This fix writes the per-atom values it stores to <A HREF = "restart.html">binary restart
-files</A>, so that the values can be restored when a
-simulation is restarted.  See the <A HREF = "read_restart.html">read_restart</A>
+dump 1 all custom 100 tmp.dump id x y z c_1[1] c_1[2]
+</pre></div>
+</div>
+<hr class="docutils" />
+<p>If you wish to add new <a class="reference internal" href="pair_style.html"><em>pair styles</em></a>,
+<a class="reference internal" href="fix.html"><em>fixes</em></a>, or <a class="reference internal" href="compute.html"><em>computes</em></a> that use the per-atom
+properties defined by this fix, see <a class="reference internal" href="Section_modify.html#mod-1"><span>Section modify</span></a> of the manual which has some details
+on how the properties can be accessed from added classes.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>This fix writes the per-atom values it stores to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so that the values can be restored when a
+simulation is restarted.  See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
 command for info on how to re-specify a fix in an input script that
 reads a restart file, so that the operation of the fix continues in an
-uninterrupted fashion.
-</P>
-<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options
+uninterrupted fashion.</p>
+<p>None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "read_data.html">read_data</A>, <A HREF = "set.html">set</A>, <A HREF = "compute_property_atom.html">compute
-property/atom</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The default keyword values are ghost = no.
-</P>
-</HTML>
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
+This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="set.html"><em>set</em></a>, <a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The default keyword values are ghost = no.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+
+</footer>
+
+        </div>
+      </div>
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+    </section>
+
+  </div>
+  
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+  
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+        var DOCUMENTATION_OPTIONS = {
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+            VERSION:'15 May 2015 version',
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\ No newline at end of file
diff --git a/doc/fix_qbmsst.html b/doc/fix_qbmsst.html
index 376c73eed0..caf1b67ac4 100644
--- a/doc/fix_qbmsst.html
+++ b/doc/fix_qbmsst.html
@@ -1,232 +1,379 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix qbmsst command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID qbmsst dir shockvel keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>qbmsst = style name of this fix 
-
-<LI>dir = <I>x</I> or <I>y</I> or <I>z</I> 
-
-<LI>shockvel = shock velocity (strictly positive, velocity units) 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>q</I> or <I>mu</I> or <I>p0</I> or <I>v0</I> or <I>e0</I> or <I>tscale</I> or <I>damp</I> or <I>seed</I>or <I>f_max</I> or <I>N_f</I> or <I>eta</I> or <I>beta</I> or <I>T_init</I> 
-
-<PRE>  <I>q</I> value = cell mass-like parameter (mass^2/distance^4 units)
-  <I>mu</I> value = artificial viscosity (mass/distance/time units)
-  <I>p0</I> value = initial pressure in the shock equations (pressure units)
-  <I>v0</I> value = initial simulation cell volume in the shock equations (distance^3 units)
-  <I>e0</I> value = initial total energy (energy units)
-  <I>tscale</I> value = reduction in initial temperature (unitless fraction between 0.0 and 1.0)
-  <I>damp</I> value = damping parameter (time units) inverse of friction <i>&gamma;</i>
-  <I>seed</I> value = random number seed (positive integer)
-  <I>f_max</I> value = upper cutoff frequency of the vibration spectrum (1/time units)
-  <I>N_f</I> value = number of frequency bins (positive integer)
-  <I>eta</I> value = coupling constant between the shock system and the quantum thermal bath (positive unitless)
-  <I>beta</I> value = the quantum temperature is updated every beta time steps (positive integer)
-  <I>T_init</I> value = quantum temperature for the initial state (temperature units) 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all qbmsst z 0.122 q 25 mu 0.9 tscale 0.01 damp 200 seed 35082 f_max 0.3 N_f 100 eta 1 beta 400 T_init 110 (liquid methane modeled with the REAX force field, real units)
-fix 2 all qbmsst z 72 q 40 tscale 0.05 damp 1 seed 47508 f_max 120.0 N_f 100 eta 1.0 beta 500 T_init 300 (quartz modeled with the BKS force field, metal units) 
-</PRE>
-<P>Two example input scripts are given, including shocked alpha quartz
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix qbmsst command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-qbmsst-command">
+<span id="index-0"></span><h1>fix qbmsst command<a class="headerlink" href="#fix-qbmsst-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID qbmsst dir shockvel keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>qbmsst = style name of this fix</li>
+<li>dir = <em>x</em> or <em>y</em> or <em>z</em></li>
+<li>shockvel = shock velocity (strictly positive, velocity units)</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>q</em> or <em>mu</em> or <em>p0</em> or <em>v0</em> or <em>e0</em> or <em>tscale</em> or <em>damp</em> or <em>seed*or *f_max</em> or <em>N_f</em> or <em>eta</em> or <em>beta</em> or <em>T_init</em></li>
+</ul>
+<pre class="literal-block">
+<em>q</em> value = cell mass-like parameter (mass^2/distance^4 units)
+  <em>mu</em> value = artificial viscosity (mass/distance/time units)
+  <em>p0</em> value = initial pressure in the shock equations (pressure units)
+  <em>v0</em> value = initial simulation cell volume in the shock equations (distance^3 units)
+  <em>e0</em> value = initial total energy (energy units)
+  <em>tscale</em> value = reduction in initial temperature (unitless fraction between 0.0 and 1.0)
+  <em>damp</em> value = damping parameter (time units) inverse of friction &lt;i&gt;&amp;gamma;&lt;/i&gt;
+  <em>seed</em> value = random number seed (positive integer)
+  <em>f_max</em> value = upper cutoff frequency of the vibration spectrum (1/time units)
+  <em>N_f</em> value = number of frequency bins (positive integer)
+  <em>eta</em> value = coupling constant between the shock system and the quantum thermal bath (positive unitless)
+  <em>beta</em> value = the quantum temperature is updated every beta time steps (positive integer)
+  <em>T_init</em> value = quantum temperature for the initial state (temperature units)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all qbmsst z 0.122 q 25 mu 0.9 tscale 0.01 damp 200 seed 35082 f_max 0.3 N_f 100 eta 1 beta 400 T_init 110 (liquid methane modeled with the REAX force field, real units)
+fix 2 all qbmsst z 72 q 40 tscale 0.05 damp 1 seed 47508 f_max 120.0 N_f 100 eta 1.0 beta 500 T_init 300 (quartz modeled with the BKS force field, metal units)
+</pre></div>
+</div>
+<p>Two example input scripts are given, including shocked alpha quartz
 and shocked liquid methane. The input script first equilibrate an
 initial state with the quantum thermal bath at the target temperature
 and then apply the qbmsst to simulate shock compression with quantum
 nuclear correction.  The following two figures plot related quantities
-for shocked alpha quartz.
-</P>
-<CENTER><IMG SRC = "JPG/qbmsst_init.jpg">
-</CENTER>
-<P>Figure 1. Classical temperature <i>T</i><sup>cl</sup> = &sum;
-<i>m<sub>i</sub>v<sub>i</sub><sup>2</sup>/3Nk</i><sub>B</sub> vs. time
+for shocked alpha quartz.</p>
+<img alt="_images/qbmsst_init.jpg" class="align-center" src="_images/qbmsst_init.jpg" />
+<p>Figure 1. Classical temperature &lt;i&gt;T&lt;/i&gt;&lt;sup&gt;cl&lt;/sup&gt; = &amp;sum;
+&lt;i&gt;m&lt;sub&gt;i&lt;/sub&gt;v&lt;sub&gt;i&lt;/sub&gt;&lt;sup&gt;2&lt;/sup&gt;/3Nk&lt;/i&gt;&lt;sub&gt;B&lt;/sub&gt; vs. time
 for coupling the alpha quartz initial state with the quantum thermal
-bath at target quantum temperature <i>T</i><sup>qm</sup> = 300 K. The
+bath at target quantum temperature &lt;i&gt;T&lt;/i&gt;&lt;sup&gt;qm&lt;/sup&gt; = 300 K. The
 NpH ensemble is used for time integration while QTB provides the
-colored random force. <i>T</i><sup>cl</sup> converges at the timescale
-of <I>damp</I> which is set to be 1 ps.
-</P>
-<CENTER><IMG SRC = "JPG/qbmsst_shock.jpg">
-</CENTER>
-<P>Figure 2. Quantum temperature and pressure vs. time for simulating
+colored random force. &lt;i&gt;T&lt;/i&gt;&lt;sup&gt;cl&lt;/sup&gt; converges at the timescale
+of <em>damp</em> which is set to be 1 ps.</p>
+<img alt="_images/qbmsst_shock.jpg" class="align-center" src="_images/qbmsst_shock.jpg" />
+<p>Figure 2. Quantum temperature and pressure vs. time for simulating
 shocked alpha quartz with the QBMSST. The shock propagates along the z
 direction. Restart of the QBMSST command is demonstrated in the
 example input script. Thermodynamic quantities stay continuous before
-and after the restart.
-</P>
-<P><B>Description:</B>
-</P>
-<P>This command performs the Quantum-Bath coupled Multi-Scale Shock
-Technique (QBMSST) integration. See <A HREF = "#Qi">(Qi)</A> for a detailed
+and after the restart.</p>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command performs the Quantum-Bath coupled Multi-Scale Shock
+Technique (QBMSST) integration. See <a class="reference internal" href="#qi"><span>(Qi)</span></a> for a detailed
 description of this method.  The QBMSST provides description of the
 thermodynamics and kinetics of shock processes while incorporating
-quantum nuclear effects.  The <I>shockvel</I> setting determines the steady
-shock velocity that will be simulated along direction <I>dir</I>.
-</P>
-<P>Quantum nuclear effects <A HREF = "fix_qtb.html">(fix qtb)</A> can be crucial
+quantum nuclear effects.  The <em>shockvel</em> setting determines the steady
+shock velocity that will be simulated along direction <em>dir</em>.</p>
+<p>Quantum nuclear effects <a class="reference internal" href="fix_qtb.html"><em>(fix qtb)</em></a> can be crucial
 especially when the temperature of the initial state is below the
 classical limit or there is a great change in the zero point energies
 between the initial and final states. Theoretical post processing
 quantum corrections of shock compressed water and methane have been
-reported as much as 30% of the temperatures <A HREF = "#Goldman">(Goldman)</A>.  A
+reported as much as 30% of the temperatures <a class="reference internal" href="#goldman"><span>(Goldman)</span></a>.  A
 self-consistent method that couples the shock to a quantum thermal
 bath described by a colored noise Langevin thermostat has been
-developed by Qi et al <A HREF = "#Qi">(Qi)</A> and applied to shocked methane.  The
+developed by Qi et al <a class="reference internal" href="#qi"><span>(Qi)</span></a> and applied to shocked methane.  The
 onset of chemistry is reported to be at a pressure on the shock
 Hugoniot that is 40% lower than observed with classical molecular
-dynamics.
-</P>
-<P>It is highly recommended that the system be already in an equilibrium
-state with a quantum thermal bath at temperature of <I>T_init</I>.  The fix
-command <A HREF = "fix_qtb.html">fix qtb</A> at constant temperature <I>T_init</I> could
+dynamics.</p>
+<p>It is highly recommended that the system be already in an equilibrium
+state with a quantum thermal bath at temperature of <em>T_init</em>.  The fix
+command <a class="reference internal" href="fix_qtb.html"><em>fix qtb</em></a> at constant temperature <em>T_init</em> could
 be used before applying this command to introduce self-consistent
-quantum nuclear effects into the initial state.
-</P>
-<P>The parameters <I>q</I>, <I>mu</I>, <I>e0</I>, <I>p0</I>, <I>v0</I> and <I>tscale</I> are described
-in the command <A HREF = "fix_msst.html">fix msst</A>. The values of <I>e0</I>, <I>p0</I>, or
-<I>v0</I> will be calculated on the first step if not specified.  The
-parameter of <I>damp</I>, <I>f_max</I>, and <I>N_f</I> are described in the command
-<A HREF = "fix_qtb.html">fix qtb</A>.
-</P>
-<P>The fix qbmsst command couples the shock system to a quantum thermal
+quantum nuclear effects into the initial state.</p>
+<p>The parameters <em>q</em>, <em>mu</em>, <em>e0</em>, <em>p0</em>, <em>v0</em> and <em>tscale</em> are described
+in the command <a class="reference internal" href="fix_msst.html"><em>fix msst</em></a>. The values of <em>e0</em>, <em>p0</em>, or
+<em>v0</em> will be calculated on the first step if not specified.  The
+parameter of <em>damp</em>, <em>f_max</em>, and <em>N_f</em> are described in the command
+<a class="reference internal" href="fix_qtb.html"><em>fix qtb</em></a>.</p>
+<p>The fix qbmsst command couples the shock system to a quantum thermal
 bath with a rate that is proportional to the change of the total
-energy of the shock system, <i>etot</i> - <i>etot</i><sub>0</sub>.
-Here <i>etot</i> consists of both the system energy and a thermal
-term, see <A HREF = "#Qi">(Qi)</A>, and <i>etot</i><sub>0</sub> = <I>e0</I> is the
-initial total energy.
-</P>
-<P>The <I>eta</I> (<i>&eta;</i>) parameter is a unitless coupling constant
-between the shock system and the quantum thermal bath. A small <I>eta</I>
+energy of the shock system, &lt;i&gt;etot&lt;/i&gt; - &lt;i&gt;etot&lt;/i&gt;&lt;sub&gt;0&lt;/sub&gt;.
+Here &lt;i&gt;etot&lt;/i&gt; consists of both the system energy and a thermal
+term, see <a class="reference internal" href="#qi"><span>(Qi)</span></a>, and &lt;i&gt;etot&lt;/i&gt;&lt;sub&gt;0&lt;/sub&gt; = <em>e0</em> is the
+initial total energy.</p>
+<p>The <em>eta</em> (&lt;i&gt;&amp;eta;&lt;/i&gt;) parameter is a unitless coupling constant
+between the shock system and the quantum thermal bath. A small <em>eta</em>
 value cannot adjust the quantum temperature fast enough during the
-temperature ramping period of shock compression while large <I>eta</I>
-leads to big temperature oscillation. A value of <I>eta</I> between 0.3 and
+temperature ramping period of shock compression while large <em>eta</em>
+leads to big temperature oscillation. A value of <em>eta</em> between 0.3 and
 1 is usually appropriate for simulating most systems under shock
-compression. We observe that different values of <I>eta</I> lead to almost
-the same final thermodynamic state behind the shock, as expected.
-</P>
-<P>The quantum temperature is updated every <I>beta</I> (<i>&beta;</i>) steps
-with an integration time interval <I>beta</I> times longer than the
-simulation time step. In that case, <i>etot</i> is taken as its
-average over the past <I>beta</I> steps. The temperature of the quantum
-thermal bath <i>T</i><sup>qm</sup> changes dynamically according to
-the following equation where &Delta;<i>t</i> is the MD time step and
-<i>&gamma;</i> is the friction constant which is equal to the inverse
-of the <I>damp</I> parameter.
-</P>
+compression. We observe that different values of <em>eta</em> lead to almost
+the same final thermodynamic state behind the shock, as expected.</p>
+<p>The quantum temperature is updated every <em>beta</em> (&lt;i&gt;&amp;beta;&lt;/i&gt;) steps
+with an integration time interval <em>beta</em> times longer than the
+simulation time step. In that case, &lt;i&gt;etot&lt;/i&gt; is taken as its
+average over the past <em>beta</em> steps. The temperature of the quantum
+thermal bath &lt;i&gt;T&lt;/i&gt;&lt;sup&gt;qm&lt;/sup&gt; changes dynamically according to
+the following equation where &amp;Delta;&lt;i&gt;t&lt;/i&gt; is the MD time step and
+&lt;i&gt;&amp;gamma;&lt;/i&gt; is the friction constant which is equal to the inverse
+of the <em>damp</em> parameter.</p>
 <center><font size="4"> <i>dT</i><sup>qm</sup>/<i>dt =
 &gamma;&eta;</i>&sum;<i><sup>&beta;</sup><sub>l =
 1</sub></i>[<i>etot</i>(<i>t-l</i>&Delta;<i>t</i>)-<i>etot</i><sub>0</sub>]/<i>3&beta;Nk</i><sub>B</sub>
-</font></center>
-
-<P>The parameter <I>T_init</I> is the initial temperature of the quantum
-thermal bath and the system before shock loading.
-</P>
-<P>For all pressure styles, the simulation box stays orthorhombic in
+</font></center><p>The parameter <em>T_init</em> is the initial temperature of the quantum
+thermal bath and the system before shock loading.</p>
+<p>For all pressure styles, the simulation box stays orthorhombic in
 shape. Parrinello-Rahman boundary conditions (tilted box) are
-supported by LAMMPS, but are not implemented for QBMSST.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>Because the state of the random number generator is not written to
-<A HREF = "restart.html">binary restart files</A>, this fix cannot be restarted
-"exactly" in an uninterrupted fashion. However, in a statistical
+supported by LAMMPS, but are not implemented for QBMSST.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>Because the state of the random number generator is not written to
+<a class="reference internal" href="restart.html"><em>binary restart files</em></a>, this fix cannot be restarted
+&#8220;exactly&#8221; in an uninterrupted fashion. However, in a statistical
 sense, a restarted simulation should produce similar behaviors of the
 system as if it is not interrupted.  To achieve such a restart, one
-should write explicitly the same value for <I>q</I>, <I>mu</I>, <I>damp</I>, <I>f_max</I>,
-<I>N_f</I>, <I>eta</I>, and <I>beta</I> and set <I>tscale</I> = 0 if the system is
-compressed during the first run.
-</P>
-<P>The progress of the QBMSST can be monitored by printing the global
+should write explicitly the same value for <em>q</em>, <em>mu</em>, <em>damp</em>, <em>f_max</em>,
+<em>N_f</em>, <em>eta</em>, and <em>beta</em> and set <em>tscale</em> = 0 if the system is
+compressed during the first run.</p>
+<p>The progress of the QBMSST can be monitored by printing the global
 scalar and global vector quantities computed by the fix.  The global
-vector contains five values in this order:
-</P>
-<P>[<I>dhugoniot</I>, <I>drayleigh</I>, <I>lagrangian_speed</I>, <I>lagrangian_position</I>,
-<I>quantum_temperature</I>]
-</P>
-<OL><LI><I>dhugoniot</I> is the departure from the Hugoniot (temperature units). 
-<LI><I>drayleigh</I> is the departure from the Rayleigh line (pressure units). 
-<LI><I>lagrangian_speed</I> is the laboratory-frame Lagrangian speed (particle velocity) of the computational cell (velocity units).
-<LI><I>lagrangian_position</I> is the computational cell position in the reference frame moving at the shock speed. This is the distance of the computational cell behind the shock front.
-<LI><I>quantum_temperature</I> is the temperature of the quantum thermal bath <i>T</i><sup>qm</sup>. 
-</OL>
-<P>To print these quantities to the log file with descriptive column
+vector contains five values in this order:</p>
+<p>[<em>dhugoniot</em>, <em>drayleigh</em>, <em>lagrangian_speed</em>, <em>lagrangian_position</em>,
+<em>quantum_temperature</em>]</p>
+<ol class="arabic simple">
+<li><em>dhugoniot</em> is the departure from the Hugoniot (temperature units).</li>
+<li><em>drayleigh</em> is the departure from the Rayleigh line (pressure units).</li>
+<li><em>lagrangian_speed</em> is the laboratory-frame Lagrangian speed (particle velocity) of the computational cell (velocity units).</li>
+<li><em>lagrangian_position</em> is the computational cell position in the reference frame moving at the shock speed. This is the distance of the computational cell behind the shock front.</li>
+<li><em>quantum_temperature</em> is the temperature of the quantum thermal bath &lt;i&gt;T&lt;/i&gt;&lt;sup&gt;qm&lt;/sup&gt;.</li>
+</ol>
+<p>To print these quantities to the log file with descriptive column
 headers, the following LAMMPS commands are suggested. Here the
-<A HREF = "fix_modify.html">fix_modify</A> energy command is also enabled to allow
-the thermo keyword <I>etotal</I> to print the quantity <i>etot</i>.  See
-also the <A HREF = "thermo_style.html">thermo_style</A> command.
-</P>
-<PRE>fix		fix_id all msst z 
-fix_modify	fix_id energy yes
-variable	dhug	equal f_fix_id[1]
-variable	dray	equal f_fix_id[2]
-variable	lgr_vel	equal f_fix_id[3]
-variable	lgr_pos	equal f_fix_id[4]
-variable	T_qm	equal f_fix_id[5]
-thermo_style	custom	step temp ke pe lz pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos v_T_qm f_fix_id 
-</PRE>
-<P>The global scalar under the entry f_fix_id is the quantity of thermo
-energy as an extra part of <i>etot</i>. This global scalar and the
-vector of 5 quantities can be accessed by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>. It is worth noting that the
-temp keyword under the <A HREF = "thermo_style.html">thermo_style</A> command print
-the instantaneous classical temperature <i>T</i><sup>cl</sup> as
-described in the command <A HREF = "fix_qtb.html">fix qtb</A>.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>This fix style is part of the USER-QTB package.  It is only enabled if
-LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>All cell dimensions must be periodic. This fix can not be used with a
+<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> energy command is also enabled to allow
+the thermo keyword <em>etotal</em> to print the quantity &lt;i&gt;etot&lt;/i&gt;.  See
+also the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command.</p>
+<div class="highlight-python"><div class="highlight"><pre>fix          fix_id all msst z
+fix_modify   fix_id energy yes
+variable     dhug    equal f_fix_id[1]
+variable     dray    equal f_fix_id[2]
+variable     lgr_vel equal f_fix_id[3]
+variable     lgr_pos equal f_fix_id[4]
+variable     T_qm    equal f_fix_id[5]
+thermo_style custom  step temp ke pe lz pzz etotal v_dhug v_dray v_lgr_vel v_lgr_pos v_T_qm f_fix_id
+</pre></div>
+</div>
+<p>The global scalar under the entry f_fix_id is the quantity of thermo
+energy as an extra part of &lt;i&gt;etot&lt;/i&gt;. This global scalar and the
+vector of 5 quantities can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>. It is worth noting that the
+temp keyword under the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command print
+the instantaneous classical temperature &lt;i&gt;T&lt;/i&gt;&lt;sup&gt;cl&lt;/sup&gt; as
+described in the command <a class="reference internal" href="fix_qtb.html"><em>fix qtb</em></a>.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix style is part of the USER-QTB package.  It is only enabled if
+LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>All cell dimensions must be periodic. This fix can not be used with a
 triclinic cell.  The QBMSST fix has been tested only for the group-ID
-all.
-</P>
-<HR>
-
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_qtb.html">fix qtb</A>, <A HREF = "fix_msst.html">fix msst</A>
-</P>
-<HR>
-
-<P><B>Default:</B>
-</P>
-<P>The keyword defaults are q = 10, mu = 0, tscale = 0.01, damp = 1, seed
+all.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_qtb.html"><em>fix qtb</em></a>, <a class="reference internal" href="fix_msst.html"><em>fix msst</em></a></p>
+</div>
+<hr class="docutils" />
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The keyword defaults are q = 10, mu = 0, tscale = 0.01, damp = 1, seed
 = 880302, f_max = 200.0, N_f = 100, eta = 1.0, beta = 100, and
-T_init=300.0. e0, p0, and v0 are calculated on the first step.
-</P>
-<HR>
+T_init=300.0. e0, p0, and v0 are calculated on the first step.</p>
+<hr class="docutils" />
+<p id="goldman"><strong>(Goldman)</strong> Goldman, Reed and Fried, J. Chem. Phys. 131, 204103 (2009)</p>
+<p id="qi"><strong>(Qi)</strong> Qi and Reed, J. Phys. Chem. A 116, 10451 (2012).</p>
+</div>
+</div>
 
-<A NAME = "Goldman"></A>
 
-<P><B>(Goldman)</B> Goldman, Reed and Fried, J. Chem. Phys. 131, 204103 (2009)
-</P>
-<A NAME = "Qi"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Qi)</B> Qi and Reed, J. Phys. Chem. A 116, 10451 (2012).
-</P>
-</HTML>
+  <hr/>
+
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diff --git a/doc/fix_qeq.html b/doc/fix_qeq.html
index e4abfa5316..4761fe00ab 100644
--- a/doc/fix_qeq.html
+++ b/doc/fix_qeq.html
@@ -1,209 +1,370 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix qeq/point command 
-</H3>
-<H3>fix qeq/shielded command 
-</H3>
-<H3>fix qeq/slater command 
-</H3>
-<H3>fix qeq/dynamic command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID style Nevery cutoff tolerance maxiter qfile 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>style = <I>qeq/point</I> or <I>qeq/shielded</I> or <I>qeq/slater</I> or <I>qeq/dynamic</I>
-<LI>Nevery = perform charge equilibration every this many steps
-<LI>cutoff = global cutoff for charge-charge interactions (distance unit)
-<LI>tolerance = precision to which charges will be equilibrated
-<LI>maxiter = maximum iterations to perform charge equilibration
-<LI>qfile = a filename with QEq parameters 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all qeq/point 1 10 1.0e-6 200 param.qeq1
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix qeq/point command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-qeq-point-command">
+<span id="index-0"></span><h1>fix qeq/point command<a class="headerlink" href="#fix-qeq-point-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-qeq-shielded-command">
+<h1>fix qeq/shielded command<a class="headerlink" href="#fix-qeq-shielded-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-qeq-slater-command">
+<h1>fix qeq/slater command<a class="headerlink" href="#fix-qeq-slater-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-qeq-dynamic-command">
+<h1>fix qeq/dynamic command<a class="headerlink" href="#fix-qeq-dynamic-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID style Nevery cutoff tolerance maxiter qfile
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>style = <em>qeq/point</em> or <em>qeq/shielded</em> or <em>qeq/slater</em> or <em>qeq/dynamic</em></li>
+<li>Nevery = perform charge equilibration every this many steps</li>
+<li>cutoff = global cutoff for charge-charge interactions (distance unit)</li>
+<li>tolerance = precision to which charges will be equilibrated</li>
+<li>maxiter = maximum iterations to perform charge equilibration</li>
+<li>qfile = a filename with QEq parameters</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all qeq/point 1 10 1.0e-6 200 param.qeq1
 fix 1 qeq qeq/shielded 1 8 1.0e-6 100 param.qeq2
 fix 1 all qeq/slater 5 10 1.0e-6 100 params
-fix 1 qeq qeq/dynamic 1 12 1.0e-3 100 my_qeq 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Perform the charge equilibration (QEq) method as described in <A HREF = "#Rappe">(Rappe
-and Goddard)</A> and formulated in <A HREF = "#Nakano">(Nakano)</A> (also known
-as the matrix inversion method) and in <A HREF = "#Rick">(Rick and Stuart)</A> (also
+fix 1 qeq qeq/dynamic 1 12 1.0e-3 100 my_qeq
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform the charge equilibration (QEq) method as described in <a class="reference internal" href="fix_qeq_reax.html#rappe"><span>(Rappe and Goddard)</span></a> and formulated in <a class="reference internal" href="neb.html#nakano"><span>(Nakano)</span></a> (also known
+as the matrix inversion method) and in <a class="reference internal" href="pair_comb.html#rick"><span>(Rick and Stuart)</span></a> (also
 known as the extended Lagrangian method) based on the
-electronegativity equilization principle.
-</P>
-<P>These fixes can be used with any <A HREF = "pair_style.html">pair style</A> in
+electronegativity equilization principle.</p>
+<p>These fixes can be used with any <a class="reference internal" href="pair_style.html"><em>pair style</em></a> in
 LAMMPS, so long as per-atom charges are defined.  The most typical
-use-case is in conjunction with a <A HREF = "pair_style.html">pair style</A> that
+use-case is in conjunction with a <a class="reference internal" href="pair_style.html"><em>pair style</em></a> that
 performs charge equilibration periodically (e.g. every timestep), such
 as the ReaxFF or Streitz-Mintmire potential (the latter is not yet
 implemented in LAMMPS).  But these fixes can also be used with
 potentials that normally assume per-atom charges are fixed, e.g. a
-<A HREF = "pair_buck.html">Buckingham</A> or <A HREF = "pair_lj.html">LJ/Coulombic</A> potential.
-</P>
-<P>Because the charge equilibration calculation is effectively
+<a class="reference internal" href="pair_buck.html"><em>Buckingham</em></a> or <a class="reference internal" href="pair_lj.html"><em>LJ/Coulombic</em></a> potential.</p>
+<p>Because the charge equilibration calculation is effectively
 independent of the pair style, these fixes can also be used to perform
 a one-time assignment of charges to atoms.  For example, you could
-define the QEq fix, perform a zero-timestep run via the <A HREF = "run.html">run</A>
+define the QEq fix, perform a zero-timestep run via the <a class="reference internal" href="run.html"><em>run</em></a>
 command without any pair style defined which would set per-atom
 charges (based on the current atom configuration), then remove the fix
-via the <A HREF = "unfix.html">unfix</A> command before performing further dynamics.
-</P>
-<P>IMPORTANT NOTE: Computing and using charge values different from
+via the <a class="reference internal" href="unfix.html"><em>unfix</em></a> command before performing further dynamics.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Computing and using charge values different from
 published values defined for a fixed-charge potential like Buckingham
 or CHARMM or AMBER, can have a strong effect on energies and forces,
-and produces a different model than the published versions.
-</P>
-<P>IMPORTANT NOTE: The <A HREF = "fix_qeq_comb.html">fix qeq/comb</A> command must
-still be used to perform charge equliibration with the <A HREF = "pair_comb.html">COMB
-potential</A>.  The <A HREF = "fix_qeq_reax.html">fix qeq/reax</A>
-command can be used to perform charge equilibration with the <A HREF = "pair_reax_c.html">ReaxFF
-force field</A>, although fix qeq/shielded yields the
-same results as fix qeq/reax if <I>Nevery</I>, <I>cutoff</I>, and <I>tolerance</I> are
-the same.  Eventually the fix qeq/reax command will be deprecated.
-</P>
-<P>The QEq method minimizes the electrostatic energy of the system (or
+and produces a different model than the published versions.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The <a class="reference internal" href="fix_qeq_comb.html"><em>fix qeq/comb</em></a> command must
+still be used to perform charge equliibration with the <a class="reference internal" href="pair_comb.html"><em>COMB potential</em></a>.  The <a class="reference internal" href="fix_qeq_reax.html"><em>fix qeq/reax</em></a>
+command can be used to perform charge equilibration with the <a class="reference internal" href="pair_reax_c.html"><em>ReaxFF force field</em></a>, although fix qeq/shielded yields the
+same results as fix qeq/reax if <em>Nevery</em>, <em>cutoff</em>, and <em>tolerance</em> are
+the same.  Eventually the fix qeq/reax command will be deprecated.</p>
+</div>
+<p>The QEq method minimizes the electrostatic energy of the system (or
 equalizes the derivative of energy with respect to charge of all the
 atoms) by adjusting the partial charge on individual atoms based on
-interactions with their neighbors within <I>cutoff</I>.  It reqires a few
-parameters, in <I>metal</I> units, for each atom type which provided in a 
-file specified by <I>qfile</I>.  The file has the following format
-</P>
-<PRE>1 chi eta gamma zeta qcore
+interactions with their neighbors within <em>cutoff</em>.  It reqires a few
+parameters, in <em>metal</em> units, for each atom type which provided in a
+file specified by <em>qfile</em>.  The file has the following format</p>
+<div class="highlight-python"><div class="highlight"><pre>1 chi eta gamma zeta qcore
 2 chi eta gamma zeta qcore
 ...
-Ntype chi eta gamma zeta qcore 
-</PRE>
-<P>There is one line per atom type with the following parameters.
+Ntype chi eta gamma zeta qcore
+</pre></div>
+</div>
+<p>There is one line per atom type with the following parameters.
 Only a subset of the parameters is used by each QEq style as descibed
-below, thus the others can be set to 0.0 if desired.
-</P>
-<UL><LI><I>chi</I> = electronegativity in energy units
-<LI><I>eta</I> = self-Coulomb potential in energy units
-<LI><I>gamma</I> = shielded Coulomb constant defined by <A HREF = "#vanDuin">ReaxFF force field</A> in distance units
-<LI><I>zeta</I> = Slater type orbital exponent defined by the <A HREF = "#Streitz">Streitz-Mintmire</A> potential in reverse distance units
-<LI><I>qcore</I> = charge of the nucleus defined by the <A HREF = "#Streitz">Streitz-Mintmire potential</A> potential in charge units 
-</UL>
-<P>The <I>qeq/point</I> style describes partial charges on atoms as point
+below, thus the others can be set to 0.0 if desired.</p>
+<ul class="simple">
+<li><em>chi</em> = electronegativity in energy units</li>
+<li><em>eta</em> = self-Coulomb potential in energy units</li>
+<li><em>gamma</em> = shielded Coulomb constant defined by <a class="reference internal" href="#vanduin"><span>ReaxFF force field</span></a> in distance units</li>
+<li><em>zeta</em> = Slater type orbital exponent defined by the <a class="reference internal" href="pair_coul.html#streitz"><span>Streitz-Mintmire</span></a> potential in reverse distance units</li>
+<li><em>qcore</em> = charge of the nucleus defined by the <a class="reference internal" href="pair_coul.html#streitz"><span>Streitz-Mintmire potential</span></a> potential in charge units</li>
+</ul>
+<p>The <em>qeq/point</em> style describes partial charges on atoms as point
 charges.  Interaction between a pair of charged particles is 1/r,
 which is the simplest description of the interaction between charges.
-Only the <I>chi</I> and <I>eta</I> parameters from the <I>qfile</I> file are used.
+Only the <em>chi</em> and <em>eta</em> parameters from the <em>qfile</em> file are used.
 Note that Coulomb catastrophe can occur if repulsion between the pair
 of charged particles is too weak.  This style solves partial charges
 on atoms via the matrix inversion method.  A tolerance of 1.0e-6 is
-usually a good number.
-</P>
-<P>The <I>qeq/shielded</I> style describes partial charges on atoms also as
+usually a good number.</p>
+<p>The <em>qeq/shielded</em> style describes partial charges on atoms also as
 point charges, but uses a shielded Coulomb potential to describe the
 interaction between a pair of charged particles.  Interaction through
-the shielded Coulomb is given by equation (13) of the <A HREF = "#vanDuin">ReaxFF force
-field</A> paper.  The shielding accounts for charge overlap
+the shielded Coulomb is given by equation (13) of the <a class="reference internal" href="#vanduin"><span>ReaxFF force field</span></a> paper.  The shielding accounts for charge overlap
 between charged particles at small separation.  This style is the same
-as <A HREF = "fix_qeq_reax.html">fix qeq/reax</A>, and can be used with <A HREF = "pair_reax_c.html">pair_style
-reax/c</A>.  Only the <I>chi</I>, <I>eta</I>, and <I>gamma</I>
-parameters from the <I>qfile</I> file are used.  This style solves partial
+as <a class="reference internal" href="fix_qeq_reax.html"><em>fix qeq/reax</em></a>, and can be used with <a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a>.  Only the <em>chi</em>, <em>eta</em>, and <em>gamma</em>
+parameters from the <em>qfile</em> file are used.  This style solves partial
 charges on atoms via the matrix inversion method.  A tolerance of
-1.0e-6 is usually a good number.
-</P>
-<P>The <I>qeq/slater</I> style describes partial charges on atoms as spherical
-charge densities centered around atoms via the Slater 1<I>s</I> orbital, so
+1.0e-6 is usually a good number.</p>
+<p>The <em>qeq/slater</em> style describes partial charges on atoms as spherical
+charge densities centered around atoms via the Slater 1*s* orbital, so
 that the interaction between a pair of charged particles is the
-product of two Slater 1<I>s</I> orbitals.  The expression for the Slater
-1<I>s</I> orbital is given under equation (6) of the
-<A HREF = "#Streitz">Streitz-Mintmire</A> paper.  Only the <I>chi</I>, <I>eta</I>, <I>zeta</I>, and
-<I>qcore</I> parameters from the <I>qfile</I> file are used.  This style solves
+product of two Slater 1*s* orbitals.  The expression for the Slater
+1*s* orbital is given under equation (6) of the
+<a class="reference internal" href="pair_coul.html#streitz"><span>Streitz-Mintmire</span></a> paper.  Only the <em>chi</em>, <em>eta</em>, <em>zeta</em>, and
+<em>qcore</em> parameters from the <em>qfile</em> file are used.  This style solves
 partial charges on atoms via the matrix inversion method.  A tolerance
-of 1.0e-6 is usually a good number.
-</P>
-<P>The <I>qeq/dynamic</I> style describes partial charges on atoms as point
+of 1.0e-6 is usually a good number.</p>
+<p>The <em>qeq/dynamic</em> style describes partial charges on atoms as point
 charges that interact through 1/r, but the extended Lagrangian method
-is used to solve partial charges on atoms.  Only the <I>chi</I> and <I>eta</I>
-parameters from the <I>qfile</I> file are used.  Note that Coulomb
+is used to solve partial charges on atoms.  Only the <em>chi</em> and <em>eta</em>
+parameters from the <em>qfile</em> file are used.  Note that Coulomb
 catastrophe can occur if repulsion between the pair of charged
 particles is too weak.  A tolerance of 1.0e-3 is usually a good
-number.
-</P>
-<P>Note that <I>qeq/point</I>, <I>qeq/shielded</I>, and <I>qeq/slater</I> describe
+number.</p>
+<p>Note that <em>qeq/point</em>, <em>qeq/shielded</em>, and <em>qeq/slater</em> describe
 different charge models, whereas the matrix inversion method and the
-extended Lagrangian method (<I>qeq/dynamic</I>) are different solvers.
-</P>
-<P>Note that the <I>qeq/point</I> and the <I>qeq/dynamic</I> styles both describe
+extended Lagrangian method (<em>qeq/dynamic</em>) are different solvers.</p>
+<p>Note that the <em>qeq/point</em> and the <em>qeq/dynamic</em> styles both describe
 charges as point charges that interact through 1/r relationship, but
 solve partial charges on atoms using different solvers.  Styles
-<I>qeq/point</I> and the <I>qeq/dynamic</I> should yield comparable results if
-the QEq parameters and <I>Nevery</I>, <I>cutoff</I>, and <I>tolerance</I> are the
-same.  Style <I>qeq/point</I> is typically faster, but <I>qeq/dynamic</I> scales
-better on larger sizes.
-</P>
-<P>IMPORTANT NOTE: To avoid the evaluation of the derivative of charge
+<em>qeq/point</em> and the <em>qeq/dynamic</em> should yield comparable results if
+the QEq parameters and <em>Nevery</em>, <em>cutoff</em>, and <em>tolerance</em> are the
+same.  Style <em>qeq/point</em> is typically faster, but <em>qeq/dynamic</em> scales
+better on larger sizes.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">To avoid the evaluation of the derivative of charge
 with respect to position, which is typically ill-defined, the system
-should have a zero net charge.
-</P>
-<P>IMPORTANT NOTE: Developing QEq parameters (chi, eta, gamma, zeta, and
-qcore) is an "art".  Charges on atoms are not guaranteed to
+should have a zero net charge.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Developing QEq parameters (chi, eta, gamma, zeta, and
+qcore) is an &#8220;art&#8221;.  Charges on atoms are not guaranteed to
 equilibrate with arbitrary choices of these parameters.  We do not
 develop these QEq paramters.  See the examples/qeq directory for some
-examples.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about these fixes is written to <A HREF = "restart.html">binary restart
-files</A>.  No global scalar or vector or per-atom
-quantities are stored by these fixes for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of these fixes
-can be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A>
-command.
-</P>
-<P>Thexe fixes are invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>These fixes are part of the QEQ package.  They are only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_qeq_reax.html">fix qeq/reax</A>, <A HREF = "fix_qeq_comb.html">fix qeq/comb</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+examples.</p>
+</div>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about these fixes is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  No global scalar or vector or per-atom
+quantities are stored by these fixes for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of these fixes
+can be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a>
+command.</p>
+<p>Thexe fixes are invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>These fixes are part of the QEQ package.  They are only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_qeq_reax.html"><em>fix qeq/reax</em></a>, <a class="reference internal" href="fix_qeq_comb.html"><em>fix qeq/comb</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="rappe"><strong>(Rappe and Goddard)</strong> A. K. Rappe and W. A. Goddard III, J Physical
+Chemistry, 95, 3358-3363 (1991).</p>
+<p id="nakano"><strong>(Nakano)</strong> A. Nakano, Computer Physics Communications, 104, 59-69 (1997).</p>
+<p id="rick"><strong>(Rick and Stuart)</strong> S. W. Rick, S. J. Stuart, B. J. Berne, J Chemical Physics
+101, 16141 (1994).</p>
+<p id="streitz"><strong>(Streitz-Mintmire)</strong> F. H. Streitz, J. W. Mintmire, Physical Review B, 50,
+16, 11996 (1994)</p>
+<p id="vanduin"><strong>(ReaxFF)</strong> A. C. T. van Duin, S. Dasgupta, F. Lorant, W. A. Goddard III, J
+Physical Chemistry, 105, 9396-9049 (2001)</p>
+</div>
+</div>
 
-<A NAME = "Rappe"></A>
 
-<P><B>(Rappe and Goddard)</B> A. K. Rappe and W. A. Goddard III, J Physical
-Chemistry, 95, 3358-3363 (1991).
-</P>
-<A NAME = "Nakano"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Nakano)</B> A. Nakano, Computer Physics Communications, 104, 59-69 (1997).
-</P>
-<A NAME = "Rick"></A>
+  <hr/>
 
-<P><B>(Rick and Stuart)</B> S. W. Rick, S. J. Stuart, B. J. Berne, J Chemical Physics
-101, 16141 (1994).
-</P>
-<A NAME = "Streitz"></A>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
 
-<P><B>(Streitz-Mintmire)</B> F. H. Streitz, J. W. Mintmire, Physical Review B, 50, 
-16, 11996 (1994)
-</P>
-<A NAME = "vanDuin"></A>
+</footer>
 
-<P><B>(ReaxFF)</B> A. C. T. van Duin, S. Dasgupta, F. Lorant, W. A. Goddard III, J 
-Physical Chemistry, 105, 9396-9049 (2001)
-</P>
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-
-
-<HR>
-
-<H3>fix qeq/comb command 
-</H3>
-<H3>fix qeq/comb/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID qeq/comb Nevery precision keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>qeq/comb = style name of this fix command 
-
-<LI>Nevery = perform charge equilibration every this many steps 
-
-<LI>precision = convergence criterion for charge equilibration 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>file</I> 
-
-<PRE>  <I>file</I> value = filename
-    filename = name of file to write QEQ equilibration info to 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 surface qeq/comb 10 0.0001 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Perform charge equilibration (QeQ) in conjunction with the COMB
+      
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+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-qeq-comb-command">
+<span id="index-0"></span><h1>fix qeq/comb command<a class="headerlink" href="#fix-qeq-comb-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-qeq-comb-omp-command">
+<h1>fix qeq/comb/omp command<a class="headerlink" href="#fix-qeq-comb-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID qeq/comb Nevery precision keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>qeq/comb = style name of this fix command</li>
+<li>Nevery = perform charge equilibration every this many steps</li>
+<li>precision = convergence criterion for charge equilibration</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>file</em></li>
+</ul>
+<pre class="literal-block">
+<em>file</em> value = filename
+    filename = name of file to write QEQ equilibration info to
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 surface qeq/comb 10 0.0001
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform charge equilibration (QeQ) in conjunction with the COMB
 (Charge-Optimized Many-Body) potential as described in
-<A HREF = "#COMB_1">(COMB_1)</A> and <A HREF = "#COMB_2">(COMB_2)</A>.  It performs the charge
+<a class="reference internal" href="#comb-1"><span>(COMB_1)</span></a> and <a class="reference internal" href="#comb-2"><span>(COMB_2)</span></a>.  It performs the charge
 equilibration portion of the calculation using the so-called QEq
 method, whereby the charge on each atom is adjusted to minimize the
 energy of the system.  This fix can only be used with the COMB
-potential; see the <A HREF = "fix_qeq_reax.html">fix qeq/reax</A> command for a QeQ
-calculation that can be used with any potential.
-</P>
-<P>Only charges on the atoms in the specified group are equilibrated.
+potential; see the <a class="reference internal" href="fix_qeq_reax.html"><em>fix qeq/reax</em></a> command for a QeQ
+calculation that can be used with any potential.</p>
+<p>Only charges on the atoms in the specified group are equilibrated.
 The fix relies on the pair style (COMB in this case) to calculate the
 per-atom electronegativity (effective force on the charges).  An
 electronegativity equalization calculation (or QEq) is performed in an
 interative fashion, which in parallel requires communication at each
 iteration for processors to exchange charge information about nearby
-atoms with each other.  See <A HREF = "#Rappe_and_Goddard">Rappe_and_Goddard</A> and
-<A HREF = "#Rick_and_Stuart">Rick_and_Stuart</A> for details.
-</P>
-<P>During a run, charge equilibration is peformed every <I>Nevery</I> time
+atoms with each other.  See <a class="reference internal" href="#rappe-and-goddard"><span>Rappe_and_Goddard</span></a> and
+<a class="reference internal" href="#rick-and-stuart"><span>Rick_and_Stuart</span></a> for details.</p>
+<p>During a run, charge equilibration is peformed every <em>Nevery</em> time
 steps.  Charge equilibration is also always enforced on the first step
-of each run.  The <I>precision</I> argument controls the tolerance for the
+of each run.  The <em>precision</em> argument controls the tolerance for the
 difference in electronegativity for all atoms during charge
-equilibration.  <I>Precision</I> is a trade-off between the cost of
-performing charge equilibration (more iterations) and accuracy.
-</P>
-<P>If the <I>file</I> keyword is used, then information about each
-equilibration calculation is written to the specifed file.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+equilibration.  <em>Precision</em> is a trade-off between the cost of
+performing charge equilibration (more iterations) and accuracy.</p>
+<p>If the <em>file</em> keyword is used, then information about each
+equilibration calculation is written to the specifed file.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
-are relevant to this fix.
-</P>
-<P>This fix produces a per-atom vector which can be accessed by various
-<A HREF = "Section_howto.html#howto_15">output commands</A>.  The vector stores the
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+are relevant to this fix.</p>
+<p>This fix produces a per-atom vector which can be accessed by various
+<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The vector stores the
 gradient of the charge on each atom.  The per-atom values be accessed
-on any timestep.
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  
-</P>
-<P>This fix can be invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B> 
-</P>
-<P>This fix command currently only supports <A HREF = "pair_comb.html">pair style <I>comb</I></A>.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_comb.html">pair_style comb</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>No file output is performed.
-</P>
-<HR>
+on any timestep.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
+<p>This fix can be invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix command currently only supports <a class="reference internal" href="pair_comb.html"><em>pair style *comb*</em></a>.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_comb.html"><em>pair_style comb</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>No file output is performed.</p>
+<hr class="docutils" />
+<p id="comb-1"><strong>(COMB_1)</strong> J. Yu, S. B. Sinnott, S. R. Phillpot, Phys Rev B, 75, 085311 (2007),</p>
+<p id="comb-2"><strong>(COMB_2)</strong> T.-R. Shan, B. D. Devine, T. W. Kemper, S. B. Sinnott, S. R.
+Phillpot, Phys Rev B, 81, 125328 (2010).</p>
+<p id="rappe-and-goddard"><strong>(Rappe_and_Goddard)</strong> A. K. Rappe, W. A. Goddard, J Phys Chem 95, 3358
+(1991).</p>
+<p id="rick-and-stuart"><strong>(Rick_and_Stuart)</strong> S. W. Rick, S. J. Stuart, B. J. Berne, J Chem Phys
+101, 16141 (1994).</p>
+</div>
+</div>
 
-<A NAME = "COMB_1"></A>
 
-<P><B>(COMB_1)</B> J. Yu, S. B. Sinnott, S. R. Phillpot, Phys Rev B, 75, 085311 (2007),
-</P>
-<A NAME = "COMB_2"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(COMB_2)</B> T.-R. Shan, B. D. Devine, T. W. Kemper, S. B. Sinnott, S. R.
-Phillpot, Phys Rev B, 81, 125328 (2010).
-</P>
-<A NAME = "Rappe_and_Goddard"></A>
+  <hr/>
 
-<P><B>(Rappe_and_Goddard)</B> A. K. Rappe, W. A. Goddard, J Phys Chem 95, 3358
-(1991).
-</P>
-<A NAME = "Rick_and_Stuart"></A>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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-<P><B>(Rick_and_Stuart)</B> S. W. Rick, S. J. Stuart, B. J. Berne, J Chem Phys
-101, 16141 (1994).
-</P>
-</HTML>
+</footer>
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diff --git a/doc/fix_qeq_reax.html b/doc/fix_qeq_reax.html
index 79f8340d5c..1d682db2d8 100644
--- a/doc/fix_qeq_reax.html
+++ b/doc/fix_qeq_reax.html
@@ -1,106 +1,271 @@
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-</CENTER>
 
 
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+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
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+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix qeq/reax command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID qeq/reax Nevery cutlo cuthi tolerance params 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>qeq/reax = style name of this fix command 
-<LI>Nevery = perform QEq every this many steps
-<LI>cutlo,cuthi = lo and hi cutoff for Taper radius
-<LI>tolerance = precision to which charges will be equilibrated
-<LI>params = reax/c or a filename 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
-fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 param.qeq 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Perform the charge equilibration (QEq) method as described in <A HREF = "#Rappe">(Rappe
-and Goddard)</A> and formulated in <A HREF = "#Nakano">(Nakano)</A>.  It is
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix qeq/reax command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-qeq-reax-command">
+<span id="index-0"></span><h1>fix qeq/reax command<a class="headerlink" href="#fix-qeq-reax-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID qeq/reax Nevery cutlo cuthi tolerance params
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>qeq/reax = style name of this fix command</li>
+<li>Nevery = perform QEq every this many steps</li>
+<li>cutlo,cuthi = lo and hi cutoff for Taper radius</li>
+<li>tolerance = precision to which charges will be equilibrated</li>
+<li>params = reax/c or a filename</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 reax/c
+fix 1 all qeq/reax 1 0.0 10.0 1.0e-6 param.qeq
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform the charge equilibration (QEq) method as described in <a class="reference internal" href="#rappe"><span>(Rappe and Goddard)</span></a> and formulated in <a class="reference internal" href="neb.html#nakano"><span>(Nakano)</span></a>.  It is
 typically used in conjunction with the ReaxFF force field model as
-implemented in the <A HREF = "pair_reax_c.html">pair_style reax/c</A> command, but
+implemented in the <a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a> command, but
 it can be used with any potential in LAMMPS, so long as it defines and
-uses charges on each atom.  The <A HREF = "fix_qeq_comb.html">fix qeq/comb</A>
-command should be used to perform charge equliibration with the <A HREF = "pair_comb.html">COMB
-potential</A>.  For more technical details about the
+uses charges on each atom.  The <a class="reference internal" href="fix_qeq_comb.html"><em>fix qeq/comb</em></a>
+command should be used to perform charge equliibration with the <a class="reference internal" href="pair_comb.html"><em>COMB potential</em></a>.  For more technical details about the
 charge equilibration performed by fix qeq/reax, see the
-<A HREF = "#Aktulga">(Aktulga)</A> paper.
-</P>
-<P>The QEq method minimizes the electrostatic energy of the system by
+<a class="reference internal" href="pair_reax_c.html#aktulga"><span>(Aktulga)</span></a> paper.</p>
+<p>The QEq method minimizes the electrostatic energy of the system by
 adjusting the partial charge on individual atoms based on interactions
 with their neighbors.  It reqires some parameters for each atom type.
-If the <I>params</I> setting above is the word "reax/c", then these are
-extracted from the <A HREF = "pair_reax_c.html">pair_style reax/c</A> command and
+If the <em>params</em> setting above is the word &#8220;reax/c&#8221;, then these are
+extracted from the <a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a> command and
 the ReaxFF force field file it reads in.  If a file name is specified
-for <I>params</I>, then the parameters are taken from the specified file
+for <em>params</em>, then the parameters are taken from the specified file
 and the file must contain one line for each atom type.  The latter
 form must be used when performing QeQ with a non-ReaxFF potential.
-Each line should be formatted as follows:
-</P>
-<PRE>itype chi eta gamma 
-</PRE>
-<P>where <I>itype</I> is the atom type from 1 to Ntypes, <I>chi</I> denotes the
-electronegativity in eV, <I>eta</I> denotes the self-Coulomb
-potential in eV, and <I>gamma</I> denotes the valence orbital
+Each line should be formatted as follows:</p>
+<div class="highlight-python"><div class="highlight"><pre>itype chi eta gamma
+</pre></div>
+</div>
+<p>where <em>itype</em> is the atom type from 1 to Ntypes, <em>chi</em> denotes the
+electronegativity in eV, <em>eta</em> denotes the self-Coulomb
+potential in eV, and <em>gamma</em> denotes the valence orbital
 exponent.  Note that these 3 quantities are also in the ReaxFF
 potential file, except that eta is defined here as twice the eta value
 in the ReaxFF file. Note that unlike the rest of LAMMPS, the units
-of this fix are hard-coded to be A, eV, and electronic charge. 
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  No global scalar or vector or per-atom
-quantities are stored by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-</P>
-<P>This fix is invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the USER-REAXC package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>This fix does not correctly handle interactions
+of this fix are hard-coded to be A, eV, and electronic charge.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  No global scalar or vector or per-atom
+quantities are stored by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
+<p>This fix is invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the USER-REAXC package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>This fix does not correctly handle interactions
 involving multiple periodic images of the same atom. Hence, it should not
-be used for periodic cell dimensions less than 10 angstroms. 
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_reax_c.html">pair_style reax/c</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+be used for periodic cell dimensions less than 10 angstroms.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="rappe"><strong>(Rappe)</strong> Rappe and Goddard III, Journal of Physical Chemistry, 95,
+3358-3363 (1991).</p>
+<p id="nakano"><strong>(Nakano)</strong> Nakano, Computer Physics Communications, 104, 59-69 (1997).</p>
+<p id="aktulga">(Aktulga) Aktulga, Fogarty, Pandit, Grama, Parallel Computing, 38,
+245-259 (2012).</p>
+</div>
+</div>
 
-<A NAME = "Rappe"></A>
 
-<P> <B>(Rappe)</B> Rappe and Goddard III, Journal of Physical Chemistry, 95,
-3358-3363 (1991).
-</P>
-<A NAME = "Nakano"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Nakano)</B> Nakano, Computer Physics Communications, 104, 59-69 (1997).
-</P>
-<A NAME = "Aktulga"></A>
+  <hr/>
 
-<P>(Aktulga) Aktulga, Fogarty, Pandit, Grama, Parallel Computing, 38,
-245-259 (2012).
-</P>
-</HTML>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
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\ No newline at end of file
diff --git a/doc/fix_qmmm.html b/doc/fix_qmmm.html
index d10da4e27c..42049ab801 100644
--- a/doc/fix_qmmm.html
+++ b/doc/fix_qmmm.html
@@ -1,71 +1,243 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+    <input type="text" name="q" placeholder="Search docs" />
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+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
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+        
+      </div>
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix qmmm command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID qmmm  
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>qmmm = style name of this fix command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<P>fix 1 qmol qmmm 
-</P>
-<P><B>Description:</B>
-</P>
-<P>This fix provides functionality to enable a quantum
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix qmmm command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-qmmm-command">
+<span id="index-0"></span><h1>fix qmmm command<a class="headerlink" href="#fix-qmmm-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID qmmm
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>qmmm = style name of this fix command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<p>fix 1 qmol qmmm</p>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This fix provides functionality to enable a quantum
 mechanics/molecular mechanice (QM/MM) coupling of LAMMPS to a quantum
 mechanical code.  The current implementation only supports an ONIOM
-style mechanical coupling to the <A HREF = "http://www.quantum-espresso.org">Quantum ESPRESSO</A> plane
+style mechanical coupling to the <a class="reference external" href="http://www.quantum-espresso.org">Quantum ESPRESSO</a> plane
 wave DFT package.  Electrostatic coupling is in preparation and the
 interface has been written in a manner that coupling to other QM codes
-should be possible without changes to LAMMPS itself.
-</P>
-
-
-<P>The interface code for this is in the lib/qmmm directory of the LAMMPS
+should be possible without changes to LAMMPS itself.</p>
+<p>The interface code for this is in the lib/qmmm directory of the LAMMPS
 distribution and is being made available at this early stage of
 development in order to encourage contributions for interfaces to
 other QM codes.  This will allow the LAMMPS side of the implementation
-to be adapted if necessary before being finalized.
-</P>
-<P>Details about how to use this fix are currently documented in the
-description of the QM/MM interface code itself in lib/qmmm/README.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+to be adapted if necessary before being finalized.</p>
+<p>Details about how to use this fix are currently documented in the
+description of the QM/MM interface code itself in lib/qmmm/README.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global scalar or vector or per-atom
-quantities are stored by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the USER-QMMM package.  It is only enabled if
+quantities are stored by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
+This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the USER-QMMM package.  It is only enabled if
 LAMMPS was built with that package. It also requires building a
-library provided with LAMMPS.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>The fix is only functional when LAMMPS is built as a library and
+library provided with LAMMPS.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>The fix is only functional when LAMMPS is built as a library and
 linked with a compatible QM program and a QM/MM frontend into a QM/MM
-executable.  See the lib/qmmm/README file for details.
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+executable.  See the lib/qmmm/README file for details.</p>
+<p><strong>Related commands:</strong> none</p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
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diff --git a/doc/fix_qtb.html b/doc/fix_qtb.html
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+++ b/doc/fix_qtb.html
@@ -1,194 +1,342 @@
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-
-
-<HR>
-
-<H3>fix qtb command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID qtb keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>qtb = style name of this fix 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>temp</I> or <I>damp</I> or <I>seed</I> or <I>f_max</I> or <I>N_f</I> 
-
-<PRE>  <I>temp</I> value = target quantum temperature (temperature units)
-  <I>damp</I> value = damping parameter (time units) inverse of friction <i>&gamma</i>;
-  <I>seed</I> value = random number seed (positive integer)
-  <I>f_max</I> value = upper cutoff frequency of the vibration spectrum (1/time units)  
-  <I>N_f</I> value = number of frequency bins (positive integer) 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all nve
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix qtb command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-qtb-command">
+<span id="index-0"></span><h1>fix qtb command<a class="headerlink" href="#fix-qtb-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID qtb keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>qtb = style name of this fix</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>temp</em> or <em>damp</em> or <em>seed</em> or <em>f_max</em> or <em>N_f</em></li>
+</ul>
+<pre class="literal-block">
+<em>temp</em> value = target quantum temperature (temperature units)
+  <em>damp</em> value = damping parameter (time units) inverse of friction &lt;i&gt;&amp;gamma&lt;/i&gt;;
+  <em>seed</em> value = random number seed (positive integer)
+  <em>f_max</em> value = upper cutoff frequency of the vibration spectrum (1/time units)
+  <em>N_f</em> value = number of frequency bins (positive integer)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all nve
 fix 1 all qtb temp 110 damp 200 seed 35082 f_max 0.3 N_f 100 (liquid methane modeled with the REAX force field, real units)
 fix 2 all nph iso 1.01325 1.01325 1
-fix 2 all qtb temp 300 damp 1 seed 47508 f_max 120.0 N_f 100 (quartz modeled with the BKS force field, metal units) 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This command performs the quantum thermal bath scheme proposed by
-<A HREF = "#Dammak">(Dammak)</A> to include self-consistent quantum nuclear effects,
-when used in conjunction with the <A HREF = "fix_nve.html">fix nve</A> or <A HREF = "fix_nh.html">fix
-nph</A> commands.
-</P>
-<P>Classical molecular dynamics simulation does not include any quantum
+fix 2 all qtb temp 300 damp 1 seed 47508 f_max 120.0 N_f 100 (quartz modeled with the BKS force field, metal units)
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command performs the quantum thermal bath scheme proposed by
+<a class="reference internal" href="#dammak"><span>(Dammak)</span></a> to include self-consistent quantum nuclear effects,
+when used in conjunction with the <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> or <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> commands.</p>
+<p>Classical molecular dynamics simulation does not include any quantum
 nuclear effect. Quantum treatment of the vibrational modes will
 introduce zero point energy into the system, alter the energy power
 spectrum and bias the heat capacity from the classical limit. Missing
 all the quantum nuclear effects, classical MD cannot model systems at
 temperatures lower than their classical limits. This effect is
 especially important for materials with a large population of hydrogen
-atoms and thus higher classical limits.
-</P>
-<P>The equation of motion implemented by this command follows a Langevin
-form:
-</P>
+atoms and thus higher classical limits.</p>
+<p>The equation of motion implemented by this command follows a Langevin
+form:</p>
 <center><font size="4"><i> m<sub>i</sub>a<sub>i</sub> = f<sub>i</sub>
 + R<sub>i</sub> -
-m<sub>i</sub>&gamma;v<sub>i</sub>. </i></font></center>
-
-<P>Here <i>m<sub>i</sub></i>, <i>a<sub>i</sub></i>, <i>f<sub>i</sub>
-</i>, <i>R<sub>i</sub></i>, <i>&gamma;</i> and <i>v<sub>i</sub> </i>
+m<sub>i</sub>&gamma;v<sub>i</sub>. </i></font></center><p>Here &lt;i&gt;m&lt;sub&gt;i&lt;/sub&gt;&lt;/i&gt;, &lt;i&gt;a&lt;sub&gt;i&lt;/sub&gt;&lt;/i&gt;, &lt;i&gt;f&lt;sub&gt;i&lt;/sub&gt;
+&lt;/i&gt;, &lt;i&gt;R&lt;sub&gt;i&lt;/sub&gt;&lt;/i&gt;, &lt;i&gt;&amp;gamma;&lt;/i&gt; and &lt;i&gt;v&lt;sub&gt;i&lt;/sub&gt; &lt;/i&gt;
 represent mass, acceleration, force exerted by all other atoms, random
 force, frictional coefficient (the inverse of damping parameter damp),
-and velocity. The random force <i>R<sub>i</sub></i> is "colored" so
-that any vibrational mode with frequency <i>&omega;</i> will have a
-temperature-sensitive energy <i>&theta;</i>(<i>&omega;,T</i>) which
+and velocity. The random force &lt;i&gt;R&lt;sub&gt;i&lt;/sub&gt;&lt;/i&gt; is &#8220;colored&#8221; so
+that any vibrational mode with frequency &lt;i&gt;&amp;omega;&lt;/i&gt; will have a
+temperature-sensitive energy &lt;i&gt;&amp;theta;&lt;/i&gt;(&lt;i&gt;&amp;omega;,T&lt;/i&gt;) which
 resembles the energy expectation for a quantum harmonic oscillator
-with the same natural frequency:
-</P>
+with the same natural frequency:</p>
 <center><font size="4"> <i>&theta;</i>(<i>&omega;,T</i>) =
 &#8463;&omega;/2 +
 &#8463;&omega;[</i>exp(<i>&#8463;&omega;/k</i><sub>B</sub><i>T</i>)<i>-1</i>]<i><sup>-1</sup></i>
-</font></center>
-
-<P>To efficiently generate the random forces, we employ the method 
-of <A HREF = "#Barrat">(Barrat)</A>, that circumvents the need to generate all 
-random forces for all times before the simulation. The memory 
-requirement of this approach is less demanding and independent 
-of the simulation duration. Since the total random force <i>R</i><sub>tot</sub> 
-does not necessarily vanish for a finite number of atoms, 
-<i>R<sub>i</sub></i> is replaced by <i>R<sub>i</sub></i> - <i>R</i><sub>tot</sub>/<i>N</i><sub>tot</sub> 
-to avoid collective motion of the system.
-</P>
-<P>The <I>temp</I> parameter sets the target quantum temperature. LAMMPS will
+</font></center><p>To efficiently generate the random forces, we employ the method
+of <a class="reference internal" href="#barrat"><span>(Barrat)</span></a>, that circumvents the need to generate all
+random forces for all times before the simulation. The memory
+requirement of this approach is less demanding and independent
+of the simulation duration. Since the total random force &lt;i&gt;R&lt;/i&gt;&lt;sub&gt;tot&lt;/sub&gt;
+does not necessarily vanish for a finite number of atoms,
+&lt;i&gt;R&lt;sub&gt;i&lt;/sub&gt;&lt;/i&gt; is replaced by &lt;i&gt;R&lt;sub&gt;i&lt;/sub&gt;&lt;/i&gt; - &lt;i&gt;R&lt;/i&gt;&lt;sub&gt;tot&lt;/sub&gt;/&lt;i&gt;N&lt;/i&gt;&lt;sub&gt;tot&lt;/sub&gt;
+to avoid collective motion of the system.</p>
+<p>The <em>temp</em> parameter sets the target quantum temperature. LAMMPS will
 still have an output temperature in its thermo style. That is the
-instantaneous classical temperature <i>T</i><sup>cl</sup> derived from
+instantaneous classical temperature &lt;i&gt;T&lt;/i&gt;&lt;sup&gt;cl&lt;/sup&gt; derived from
 the atom velocities at thermal equilibrium. A non-zero
-<i>T</i><sup>cl</sup> will be present even when the quantum
+&lt;i&gt;T&lt;/i&gt;&lt;sup&gt;cl&lt;/sup&gt; will be present even when the quantum
 temperature approaches zero. This is associated with zero-point energy
-at low temperatures.
-</P>
+at low temperatures.</p>
 <center><font size="4"> <i>T</i><sup>cl</sup> = &sum;
 <i>m<sub>i</sub>v<sub>i</sub><sup>2</sup>/3Nk</i><sub>B</sub>
-</font></center>
-
-<P>The <I>damp</I> parameter is specified in time units, and it equals the
-inverse of the frictional coefficient <i>&gamma;</i>. <i>&gamma;</i>
+</font></center><p>The <em>damp</em> parameter is specified in time units, and it equals the
+inverse of the frictional coefficient &lt;i&gt;&amp;gamma;&lt;/i&gt;. &lt;i&gt;&amp;gamma;&lt;/i&gt;
 should be as small as possible but slightly larger than the timescale
 of anharmonic coupling in the system which is about 10 ps to 100
-ps. When <i>&gamma;</i> is too large, it gives an energy spectrum that
-differs from the desired Bose-Einstein spectrum. When <i>&gamma;</i>
+ps. When &lt;i&gt;&amp;gamma;&lt;/i&gt; is too large, it gives an energy spectrum that
+differs from the desired Bose-Einstein spectrum. When &lt;i&gt;&amp;gamma;&lt;/i&gt;
 is too small, the quantum thermal bath coupling to the system will be
 less significant than anharmonic effects, reducing to a classical
-limit. We find that setting <i>&gamma;</i> between 5 THz and 1 THz
-could be appropriate depending on the system.
-</P>
-<P>The random number <I>seed</I> is a positive integer used to initiate a
+limit. We find that setting &lt;i&gt;&amp;gamma;&lt;/i&gt; between 5 THz and 1 THz
+could be appropriate depending on the system.</p>
+<p>The random number <em>seed</em> is a positive integer used to initiate a
 Marsaglia random number generator. Each processor uses the input seed
 to generate its own unique seed and its own stream of random
 numbers. Thus the dynamics of the system will not be identical on two
-runs on different numbers of processors.
-</P>
-<P>The <I>f_max</I> parameter truncate the noise frequency domain so that
-vibrational modes with frequencies higher than <I>f_max</I> will not be
-modulated. If we denote &Delta;<i>t</i> as the time interval for the
-MD integration, <I>f_max</I> is always reset by the code to make
-<i>&alpha;</i> = (int)(2<I>f_max</I>&Delta;<i>t</i>)<sup><i>-1</i></sup> a
+runs on different numbers of processors.</p>
+<p>The <em>f_max</em> parameter truncate the noise frequency domain so that
+vibrational modes with frequencies higher than <em>f_max</em> will not be
+modulated. If we denote &amp;Delta;&lt;i&gt;t&lt;/i&gt; as the time interval for the
+MD integration, <em>f_max</em> is always reset by the code to make
+&lt;i&gt;&amp;alpha;&lt;/i&gt; = (int)(2*f_max*&amp;Delta;&lt;i&gt;t&lt;/i&gt;)&lt;sup&gt;&lt;i&gt;-1&lt;/i&gt;&lt;/sup&gt; a
 positive integer and print out relative information. An appropriate
-value for the cutoff frequency <I>f_max</I> would be around 2~3
-<i>f</i><sub>D</sub>, where <i>f</i><sub>D</sub> is the Debye
-frequency.
-</P>
-<P>The <I>N_f</I> parameter is the frequency grid size, the number of points
-from 0 to <I>f_max</I> in the frequency domain that will be
-sampled. <i>3&times;2</i> <I>N_f</I> per-atom random numbers are required
+value for the cutoff frequency <em>f_max</em> would be around 2~3
+&lt;i&gt;f&lt;/i&gt;&lt;sub&gt;D&lt;/sub&gt;, where &lt;i&gt;f&lt;/i&gt;&lt;sub&gt;D&lt;/sub&gt; is the Debye
+frequency.</p>
+<p>The <em>N_f</em> parameter is the frequency grid size, the number of points
+from 0 to <em>f_max</em> in the frequency domain that will be
+sampled. &lt;i&gt;3&amp;times;2&lt;/i&gt; <em>N_f</em> per-atom random numbers are required
 in the random force generation and there could be as many atoms as in
 the whole simulation that can migrate into every individual
-processor. A larger <I>N_f</I> provides a more accurate sampling of the
-spectrum while consumes more memory.  With fixed <I>f_max</I> and
-<i>&gamma;</i>, <I>N_f</I> should be big enough to converge the classical
-temperature <i>T</i><sup>cl</sup> as a function of target quantum bath
+processor. A larger <em>N_f</em> provides a more accurate sampling of the
+spectrum while consumes more memory.  With fixed <em>f_max</em> and
+&lt;i&gt;&amp;gamma;&lt;/i&gt;, <em>N_f</em> should be big enough to converge the classical
+temperature &lt;i&gt;T&lt;/i&gt;&lt;sup&gt;cl&lt;/sup&gt; as a function of target quantum bath
 temperature. Memory usage per processor could be from 10 to 100
-Mbytes.
-</P>
-<P>IMPORTANT NOTE: Unlike the <A HREF = "fix_nh.html">fix nvt</A> command which
+Mbytes.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Unlike the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command which
 performs Nose/Hoover thermostatting AND time integration, this fix
 does NOT perform time integration. It only modifies forces to a
 colored thermostat. Thus you must use a separate time integration fix,
-like <A HREF = "fix_nve.html">fix nve</A> or <A HREF = "fix_nh.html">fix nph</A> to actually
+like <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> or <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a> to actually
 update the velocities and positions of atoms (as shown in the
 examples). Likewise, this fix should not normally be used with other
-fixes or commands that also specify system temperatures , e.g. <A HREF = "fix_nh.html">fix
-nvt</A> and <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimizie info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  Because the state of the random number generator
-is not saved in restart files, this means you cannot do "exact"
+fixes or commands that also specify system temperatures , e.g. <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> and <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>.</p>
+</div>
+<hr class="docutils" />
+<p><strong>Restart, fix_modify, output, run start/stop, minimizie info:</strong></p>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Because the state of the random number generator
+is not saved in restart files, this means you cannot do &#8220;exact&#8221;
 restarts with this fix. However, in a statistical sense, a restarted
-simulation should produce similar behaviors of the system.
-</P>
-<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.  
-</P>
-<HR>
+simulation should produce similar behaviors of the system.</p>
+<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix style is part of the USER-QTB package.  It is only enabled if
+LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a>, <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>, <a class="reference internal" href="fix_qbmsst.html"><em>fix qbmsst</em></a></p>
+</div>
+<hr class="docutils" />
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The keyword defaults are temp = 300, damp = 1, seed = 880302,
+f_max=200.0 and N_f = 100.</p>
+<hr class="docutils" />
+<p id="dammak"><strong>(Dammak)</strong> Dammak, Chalopin, Laroche, Hayoun, and Greffet, Phys Rev
+Lett, 103, 190601 (2009).</p>
+<p id="barrat"><strong>(Barrat)</strong> Barrat and Rodney, J. Stat. Phys, 144, 679 (2011).</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This fix style is part of the USER-QTB package.  It is only enabled if
-LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<HR>
 
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nh.html">fix nph</A>, <A HREF = "fix_langevin.html">fix
-langevin</A>, <A HREF = "fix_qbmsst.html">fix qbmsst</A>
-</P>
-<HR>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>Default:</B>
-</P>
-<P>The keyword defaults are temp = 300, damp = 1, seed = 880302,
-f_max=200.0 and N_f = 100.
-</P>
-<HR>
+  <hr/>
 
-<A NAME = "Dammak"></A>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
 
-<P><B>(Dammak)</B> Dammak, Chalopin, Laroche, Hayoun, and Greffet, Phys Rev
-Lett, 103, 190601 (2009).
-</P>
-<A NAME = "Barrat"></A>
+</footer>
 
-<P><B>(Barrat)</B> Barrat and Rodney, J. Stat. Phys, 144, 679 (2011).
-</P>
-</HTML>
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
+            FILE_SUFFIX:'.html',
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\ No newline at end of file
diff --git a/doc/fix_reax_bonds.html b/doc/fix_reax_bonds.html
index dd25932e9c..1f41ec40b9 100644
--- a/doc/fix_reax_bonds.html
+++ b/doc/fix_reax_bonds.html
@@ -1,73 +1,249 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix reax/bonds command 
-</H3>
-<H3>fix reax/c/bonds command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID reax/bonds Nevery filename 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>reax/bonds = style name of this fix command
-<LI>Nevery = output interval in timesteps
-<LI>filename = name of output file 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all reax/bonds 100 bonds.tatb
-fix 1 all reax/c/bonds 100 bonds.reaxc 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Write out the bond information computed by the ReaxFF potential
-specified by <A HREF = "pair_reax.html">pair_style reax</A> or <A HREF = "pair_reax_c.html">pair_style
-reax/c</A> in the exact same format as the original
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix reax/bonds command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-reax-bonds-command">
+<span id="index-0"></span><h1>fix reax/bonds command<a class="headerlink" href="#fix-reax-bonds-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-reax-c-bonds-command">
+<h1>fix reax/c/bonds command<a class="headerlink" href="#fix-reax-c-bonds-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID reax/bonds Nevery filename
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>reax/bonds = style name of this fix command</li>
+<li>Nevery = output interval in timesteps</li>
+<li>filename = name of output file</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all reax/bonds 100 bonds.tatb
+fix 1 all reax/c/bonds 100 bonds.reaxc
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Write out the bond information computed by the ReaxFF potential
+specified by <a class="reference internal" href="pair_reax.html"><em>pair_style reax</em></a> or <a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a> in the exact same format as the original
 stand-alone ReaxFF code of Adri van Duin.  The bond information is
-written to <I>filename</I> on timesteps that are multiples of <I>Nevery</I>,
+written to <em>filename</em> on timesteps that are multiples of <em>Nevery</em>,
 including timestep 0.  For time-averaged chemical species analysis,
-please see the <A HREF = "fix_species.html">fix species</A> command.
-</P>
-<P>The format of the output file should be self-explantory.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+please see the <code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">species</span></code> command.</p>
+<p>The format of the output file should be self-explantory.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>The fix reax/bonds command requires that the <A HREF = "pair_reax.html">pair_style
-reax</A> be invoked.  This fix is part of the REAX
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
+This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>The fix reax/bonds command requires that the <a class="reference internal" href="pair_reax.html"><em>pair_style reax</em></a> be invoked.  This fix is part of the REAX
 package.  It is only enabled if LAMMPS was built with that package,
 which also requires the REAX library be built and linked with LAMMPS.
-The fix reax/c/bonds command requires that the <A HREF = "pair_reax_c.html">pair_style
-reax/c</A> be invoked.  This fix is part of the
+The fix reax/c/bonds command requires that the <a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a> be invoked.  This fix is part of the
 USER-REAXC package.  It is only enabled if LAMMPS was built with that
-package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
-for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_reax.html">pair_style reax</A>, <A HREF = "pair_reax_c.html">pair_style
-reax/c</A>, <A HREF = "fix_reaxc_species.html">fix reax/c/species</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
+for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_reax.html"><em>pair_style reax</em></a>, <a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a>, <a class="reference internal" href="fix_reaxc_species.html"><em>fix reax/c/species</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
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+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
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\ No newline at end of file
diff --git a/doc/fix_reaxc_species.html b/doc/fix_reaxc_species.html
index a507564a2d..77f008c2df 100644
--- a/doc/fix_reaxc_species.html
+++ b/doc/fix_reaxc_species.html
@@ -1,84 +1,193 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
+  <meta charset="utf-8">
+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
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+  
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix reax/c/species command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID reax/c/species Nevery Nrepeat Nfreq filename keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>reax/c/species = style name of this command 
-
-<LI>Nevery = sample bond-order every this many timesteps 
-
-<LI>Nrepeat = # of bond-order samples used for calculating averages 
-
-<LI>Nfreq = calculate average bond-order every this many timesteps 
-
-<LI>filename = name of output file 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>cutoff</I> or <I>element</I> or <I>position</I> 
-
-<PRE>  <I>cutoff</I> value = I J Cutoff
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix reax/c/species command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-reax-c-species-command">
+<span id="index-0"></span><h1>fix reax/c/species command<a class="headerlink" href="#fix-reax-c-species-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID reax/c/species Nevery Nrepeat Nfreq filename keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>reax/c/species = style name of this command</li>
+<li>Nevery = sample bond-order every this many timesteps</li>
+<li>Nrepeat = # of bond-order samples used for calculating averages</li>
+<li>Nfreq = calculate average bond-order every this many timesteps</li>
+<li>filename = name of output file</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>cutoff</em> or <em>element</em> or <em>position</em></li>
+</ul>
+<pre class="literal-block">
+<em>cutoff</em> value = I J Cutoff
     I, J = atom types
     Cutoff = Bond-order cutoff value for this pair of atom types
-  <I>element</I> value = Element1, Element2, ... 
-  <I>position</I> value = posfreq filepos
+  <em>element</em> value = Element1, Element2, ...
+  <em>position</em> value = posfreq filepos
     posfreq = write position files every this many timestep
-    filepos = name of position output file 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all reax/c/species 10 10 100 species.out
+    filepos = name of position output file
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all reax/c/species 10 10 100 species.out
 fix 1 all reax/c/species 1 2 20 species.out cutoff 1 1 0.40 cutoff 1 2 0.55
-fix 1 all reax/c/species 1 100 100 species.out element Au O H position 1000 AuOH.pos 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Write out the chemical species information computed by the ReaxFF
-potential specified by <A HREF = "pair_reax_c.html">pair_style reax/c</A>.
+fix 1 all reax/c/species 1 100 100 species.out element Au O H position 1000 AuOH.pos
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Write out the chemical species information computed by the ReaxFF
+potential specified by <a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a>.
 Bond-order values (either averaged or instantaneous, depending on
-value of <I>Nrepeat</I>) are used to determine chemical bonds.  Every
-<I>Nfreq</I> timesteps, chemical species information is written to
-<I>filename</I> as a two line output.  The first line is a header
+value of <em>Nrepeat</em>) are used to determine chemical bonds.  Every
+<em>Nfreq</em> timesteps, chemical species information is written to
+<em>filename</em> as a two line output.  The first line is a header
 containing labels. The second line consists of the following:
 timestep, total number of molecules, total number of distinct species,
-number of molecules of each species.  In this context, "species" means
+number of molecules of each species.  In this context, &#8220;species&#8221; means
 a unique molecule.  The chemical formula of each species is given in
-the first line.
-</P>
-<P>Optional keyword <I>cutoff</I> can be assigned to change the minimum
+the first line.</p>
+<p>Optional keyword <em>cutoff</em> can be assigned to change the minimum
 bond-order values used in identifying chemical bonds between pairs of
 atoms.  Bond-order cutoffs should be carefully chosen, as bond-order
 cutoffs that are too small may include too many bonds (which will
 result in an error), while cutoffs that are too large will result in
 fragmented molecules.  The default cutoff of 0.3 usually gives good
-results.
-</P>
-<P>The optional keyword <I>element</I> can be used to specify the chemical
+results.</p>
+<p>The optional keyword <em>element</em> can be used to specify the chemical
 symbol printed for each LAMMPS atom type. The number of symbols must
 match the number of LAMMPS atom types and each symbol must consist of
 1 or 2 alphanumeric characters. Normally, these symbols should be
 chosen to match the chemical identity of each LAMMPS atom type, as
-specified using the <A HREF = "pair_reax_c.html">reax/c pair_coeff</A> command and
-the ReaxFF force field file.
-</P>
-<P>The optional keyword <I>position</I> writes center-of-mass positions of
-each identified molecules to file <I>filepos</I> every <I>posfreq</I> timesteps.
+specified using the <a class="reference internal" href="pair_reax_c.html"><em>reax/c pair_coeff</em></a> command and
+the ReaxFF force field file.</p>
+<p>The optional keyword <em>position</em> writes center-of-mass positions of
+each identified molecules to file <em>filepos</em> every <em>posfreq</em> timesteps.
 The first line contains information on timestep, total number of
 molecules, total number of distinct species, and box dimensions.  The
 second line is a header containing labels.  From the third line
@@ -86,80 +195,130 @@ downward, each molecule writes a line of output containing the
 following information: molecule ID, number of atoms in this molecule,
 chemical formula, total charge, and center-of-mass xyz positions of
 this molecule.  The xyz positions are in fractional coordinates
-relative to the box dimensions.
-</P>
-<P>For the keyword <I>position</I>, the <I>filepos</I> is the name of the output
-file.  It can contain the wildcard character "*".  If the "*"
-character appears in <I>filepos</I>, then one file per snapshot is written
-at <I>posfreq</I> and the "*" character is replaced with the timestep
-value.  For example, AuO.pos.* becomes AuO.pos.0, AuO.pos.1000, etc.
-</P>
-<HR>
-
-<P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what
+relative to the box dimensions.</p>
+<p>For the keyword <em>position</em>, the <em>filepos</em> is the name of the output
+file.  It can contain the wildcard character &#8220;*&#8221;.  If the &#8220;*&#8221;
+character appears in <em>filepos</em>, then one file per snapshot is written
+at <em>posfreq</em> and the &#8220;*&#8221; character is replaced with the timestep
+value.  For example, AuO.pos.* becomes AuO.pos.0, AuO.pos.1000, etc.</p>
+<hr class="docutils" />
+<p>The <em>Nevery</em>, <em>Nrepeat</em>, and <em>Nfreq</em> arguments specify on what
 timesteps the bond-order values are sampled to get the average bond
 order.  The species analysis is performed using the average bond-order
-on timesteps that are a multiple of <I>Nfreq</I>.  The average is over
-<I>Nrepeat</I> bond-order samples, computed in the preceding portion of the
-simulation every <I>Nevery</I> timesteps.  <I>Nfreq</I> must be a multiple of
-<I>Nevery</I> and <I>Nevery</I> must be non-zero even if <I>Nrepeat</I> is 1.  Also,
+on timesteps that are a multiple of <em>Nfreq</em>.  The average is over
+<em>Nrepeat</em> bond-order samples, computed in the preceding portion of the
+simulation every <em>Nevery</em> timesteps.  <em>Nfreq</em> must be a multiple of
+<em>Nevery</em> and <em>Nevery</em> must be non-zero even if <em>Nrepeat</em> is 1.  Also,
 the timesteps contributing to the average bond-order cannot overlap,
-i.e. Nfreq > (Nrepeat-1)*Nevery is required.
-</P>
-<P>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then bond-order
+i.e. Nfreq &gt; (Nrepeat-1)*Nevery is required.</p>
+<p>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then bond-order
 values on timesteps 90,92,94,96,98,100 will be used to compute the
-average bond-order for the species analysis output on timestep 100.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
-are relevant to this fix. 
-</P>
-<P>This fix computes both a global vector of length 2 and a per-atom
-vector, either of which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  The values in the global
-vector are "intensive".
-</P>
-<P>The 2 values in the global vector are as follows:
-</P>
-<UL><LI>1 = total number of molecules
-<LI>2 = total number of distinct species 
-</UL>
-<P>The per-atom vector stores the molecule ID for each atom as identified
+average bond-order for the species analysis output on timestep 100.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+are relevant to this fix.</p>
+<p>This fix computes both a global vector of length 2 and a per-atom
+vector, either of which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The values in the global
+vector are &#8220;intensive&#8221;.</p>
+<p>The 2 values in the global vector are as follows:</p>
+<ul class="simple">
+<li>1 = total number of molecules</li>
+<li>2 = total number of distinct species</li>
+</ul>
+<p>The per-atom vector stores the molecule ID for each atom as identified
 by the fix.  If an atom is not in a molecule, its ID will be 0.
 For atoms in the same molecule, the molecule ID for all of them
 will be the same and will be equal to the smallest atom ID of
-any atom in the molecule.
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>The fix species currently only works with 
-<A HREF = "pair_reax_c.html">pair_style reax/c</A> and it requires that the <A HREF = "pair_reax_c.html">pair_style
-reax/c</A> be invoked.  This fix is part of the
+any atom in the molecule.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>The fix species currently only works with
+<a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a> and it requires that the <a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a> be invoked.  This fix is part of the
 USER-REAXC package.  It is only enabled if LAMMPS was built with that
-package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
-for more info.
-</P>
-<P>It should be possible to extend it to other reactive pair_styles (such as 
-<A HREF = "pair_airebo.html">rebo</A>, <A HREF = "pair_airebo.html">airebo</A>, 
-<A HREF = "pair_comb.html">comb</A>, and <A HREF = "pair_bop.html">bop</A>), but this has not yet been done.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_reax_c.html">pair_style reax/c</A>, <A HREF = "fix_reax_bonds.html">fix
-reax/bonds</A>
-</P>
-<P><B>Default:</B> 
-</P>
-<P>The default values for bond-order cutoffs are 0.3 for all I-J pairs.  The
-default element symbols are C, H, O, N.  Position files are not written 
-by default.
-</P>
-</HTML>
+package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
+for more info.</p>
+<p>It should be possible to extend it to other reactive pair_styles (such as
+<a class="reference internal" href="pair_airebo.html"><em>rebo</em></a>, <a class="reference internal" href="pair_airebo.html"><em>airebo</em></a>,
+<a class="reference internal" href="pair_comb.html"><em>comb</em></a>, and <a class="reference internal" href="pair_bop.html"><em>bop</em></a>), but this has not yet been done.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a>, <a class="reference internal" href="fix_reax_bonds.html"><em>fix reax/bonds</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The default values for bond-order cutoffs are 0.3 for all I-J pairs.  The
+default element symbols are C, H, O, N.  Position files are not written
+by default.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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\ No newline at end of file
diff --git a/doc/fix_recenter.html b/doc/fix_recenter.html
index 0213e10742..2ec206da59 100644
--- a/doc/fix_recenter.html
+++ b/doc/fix_recenter.html
@@ -1,136 +1,308 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix recenter command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID recenter x y z keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>recenter = style name of this fix command 
-
-<LI>x,y,z = constrain center-of-mass to these coords (distance units),         any coord can also be NULL or INIT (see below) 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>shift</I> or <I>units</I> 
-
-<PRE>  <I>shift</I> value = group-ID
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix recenter command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-recenter-command">
+<span id="index-0"></span><h1>fix recenter command<a class="headerlink" href="#fix-recenter-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID recenter x y z keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>recenter = style name of this fix command</li>
+<li>x,y,z = constrain center-of-mass to these coords (distance units),         any coord can also be NULL or INIT (see below)</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>shift</em> or <em>units</em></li>
+</ul>
+<pre class="literal-block">
+<em>shift</em> value = group-ID
     group-ID = group of atoms whose coords are shifted
-  <I>units</I> value = <I>box</I> or <I>lattice</I> or <I>fraction</I> 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all recenter 0.0 0.5 0.0
+  <em>units</em> value = <em>box</em> or <em>lattice</em> or <em>fraction</em>
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all recenter 0.0 0.5 0.0
 fix 1 all recenter INIT INIT NULL
-fix 1 all recenter INIT 0.0 0.0 units box 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Constrain the center-of-mass position of a group of atoms by adjusting
+fix 1 all recenter INIT 0.0 0.0 units box
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Constrain the center-of-mass position of a group of atoms by adjusting
 the coordinates of the atoms every timestep.  This is simply a small
 shift that does not alter the dynamics of the system or change the
 relative coordinates of any pair of atoms in the group.  This can be
 used to insure the entire collection of atoms (or a portion of them)
 do not drift during the simulation due to random perturbations
-(e.g. <A HREF = "fix_langevin.html">fix langevin</A> thermostatting).
-</P>
-<P>Distance units for the x,y,z values are determined by the setting of
-the <I>units</I> keyword, as discussed below.  One or more x,y,z values can
+(e.g. <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> thermostatting).</p>
+<p>Distance units for the x,y,z values are determined by the setting of
+the <em>units</em> keyword, as discussed below.  One or more x,y,z values can
 also be specified as NULL, which means exclude that dimension from
 this operation.  Or it can be specified as INIT which means to
 constrain the center-of-mass to its initial value at the beginning of
-the run.
-</P>
-<P>The center-of-mass (COM) is computed for the group specified by the
+the run.</p>
+<p>The center-of-mass (COM) is computed for the group specified by the
 fix.  If the current COM is different than the specified x,y,z, then a
 group of atoms has their coordinates shifted by the difference.  By
 default the shifted group is also the group specified by the fix.  A
-different group can be shifted by using the <I>shift</I> keyword.  For
+different group can be shifted by using the <em>shift</em> keyword.  For
 example, the COM could be computed on a protein to keep it in the
 center of the simulation box.  But the entire system (protein + water)
-could be shifted.
-</P>
-<P>If the <I>units</I> keyword is set to <I>box</I>, then the distance units of
-x,y,z are defined by the <A HREF = "units.html">units</A> command - e.g. Angstroms
-for <I>real</I> units.  A <I>lattice</I> value means the distance units are in
-lattice spacings.  The <A HREF = "lattice.html">lattice</A> command must have been
-previously used to define the lattice spacing.  A <I>fraction</I> value
+could be shifted.</p>
+<p>If the <em>units</em> keyword is set to <em>box</em>, then the distance units of
+x,y,z are defined by the <a class="reference internal" href="units.html"><em>units</em></a> command - e.g. Angstroms
+for <em>real</em> units.  A <em>lattice</em> value means the distance units are in
+lattice spacings.  The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have been
+previously used to define the lattice spacing.  A <em>fraction</em> value
 means a fractional distance between the lo/hi box boundaries, e.g. 0.5
-= middle of the box.  The default is to use lattice units.
-</P>
-<P>Note that the <A HREF = "velocity.html">velocity</A> command can be used to create
-velocities with zero aggregate linear and/or angular momentum.
-</P>
-<P>IMPORTANT NOTE: This fix performs its operations at the same point in
-the timestep as other time integration fixes, such as <A HREF = "fix_nve.html">fix
-nve</A>, <A HREF = "fix_nh.html">fix nvt</A>, or <A HREF = "fix_nh.html">fix npt</A>.
+= middle of the box.  The default is to use lattice units.</p>
+<p>Note that the <a class="reference internal" href="velocity.html"><em>velocity</em></a> command can be used to create
+velocities with zero aggregate linear and/or angular momentum.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">This fix performs its operations at the same point in
+the timestep as other time integration fixes, such as <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, or <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>.
 Thus fix recenter should normally be the last such fix specified in
 the input script, since the adjustments it makes to atom coordinates
 should come after the changes made by time integration.  LAMMPS will
-warn you if your fixes are not ordered this way.
-</P>
-<P>IMPORTANT NOTE: If you use this fix on a small group of atoms (e.g. a
-molecule in solvent) without using the <I>shift</I> keyword to adjust the
+warn you if your fixes are not ordered this way.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you use this fix on a small group of atoms (e.g. a
+molecule in solvent) without using the <em>shift</em> keyword to adjust the
 positions of all atoms in the system, then the results can be
 unpredictable.  For example, if the molecule is pushed in one
 direction by the solvent, its velocity will increase.  But its
 coordinates will be recentered, meaning it is pushed back towards the
 force.  Thus over time, the velocity and temperature of the molecule
-could become very large (though it won't appear to be moving due to
+could become very large (though it won&#8217;t appear to be moving due to
 the recentering).  If you are thermostatting the entire system, then
 the solvent would be cooled to compensate.  A better solution for this
-simulation scenario is to use the <A HREF = "fix_spring.html">fix spring</A> command
-to tether the molecule in place.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
-are relevant to this fix.
-</P>
-<P>This fix computes a global scalar which can be accessed by various
-<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
-distance the group is moved by fix recenter.
-</P>
-<P>This fix also computes global 3-vector which can be accessed by
-various <A HREF = "Section_howto.html#howto_15">output commands</A>.  The 3
+simulation scenario is to use the <a class="reference internal" href="fix_spring.html"><em>fix spring</em></a> command
+to tether the molecule in place.</p>
+</div>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+are relevant to this fix.</p>
+<p>This fix computes a global scalar which can be accessed by various
+<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
+distance the group is moved by fix recenter.</p>
+<p>This fix also computes global 3-vector which can be accessed by
+various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The 3
 quantities in the vector are xyz components of displacement applied to
-the group of atoms by the fix.
-</P>
-<P>The scalar and vector values calculated by this fix are "extensive".
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix should not be used with an x,y,z setting that causes a large
+the group of atoms by the fix.</p>
+<p>The scalar and vector values calculated by this fix are &#8220;extensive&#8221;.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix should not be used with an x,y,z setting that causes a large
 shift in the system on the 1st timestep, due to the requested COM
 being very different from the initial COM.  This could cause atoms to
 be lost, especially in parallel.  Instead, use the
-<A HREF = "displace_atoms.html">displace_atoms</A> command, which can be used to
-move atoms a large distance.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_momentum.html">fix momentum</A>, <A HREF = "velocity.html">velocity</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are shift = fix group-ID, and units = lattice.
-</P>
-</HTML>
+<a class="reference internal" href="displace_atoms.html"><em>displace_atoms</em></a> command, which can be used to
+move atoms a large distance.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_momentum.html"><em>fix momentum</em></a>, <a class="reference internal" href="velocity.html"><em>velocity</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are shift = fix group-ID, and units = lattice.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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diff --git a/doc/fix_restrain.html b/doc/fix_restrain.html
index 6c0f498fab..749d1bf08b 100644
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+++ b/doc/fix_restrain.html
@@ -1,193 +1,355 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-
-
-<HR>
-
-<H3>fix restrain command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID restrain keyword args ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>restrain = style name of this fix command 
-
-<LI>one or more keyword/arg pairs may be appended 
-
-<LI>keyword = <I>bond</I> or <I>angle</I> or <I>dihedral</I> 
-
-<PRE>  <I>bond</I> args = atom1 atom2 Kstart Kstop r0
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix restrain command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-restrain-command">
+<span id="index-0"></span><h1>fix restrain command<a class="headerlink" href="#fix-restrain-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID restrain keyword args ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>restrain = style name of this fix command</li>
+<li>one or more keyword/arg pairs may be appended</li>
+<li>keyword = <em>bond</em> or <em>angle</em> or <em>dihedral</em></li>
+</ul>
+<pre class="literal-block">
+<em>bond</em> args = atom1 atom2 Kstart Kstop r0
     atom1,atom2 = IDs of 2 atoms in bond
     Kstart,Kstop = restraint coefficients at start/end of run (energy units)
     r0 = equilibrium bond distance (distance units)
-  <I>angle</I> args = atom1 atom2 atom3 Kstart Kstop theta0
+  <em>angle</em> args = atom1 atom2 atom3 Kstart Kstop theta0
     atom1,atom2,atom3 = IDs of 3 atoms in angle, atom2 = middle atom
     Kstart,Kstop = restraint coefficients at start/end of run (energy units)
     theta0 = equilibrium angle theta (degrees)
-  <I>dihedral</I> args = atom1 atom2 atom3 atom4 Kstart Kstop phi0
+  <em>dihedral</em> args = atom1 atom2 atom3 atom4 Kstart Kstop phi0
     atom1,atom2,atom3,atom4 = IDs of 4 atoms in dihedral in linear order
     Kstart,Kstop = restraint coefficients at start/end of run (energy units)
-    phi0 = equilibrium dihedral angle phi (degrees) 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix holdem all restrain bond 45 48 2000.0 2000.0 2.75
+    phi0 = equilibrium dihedral angle phi (degrees)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix holdem all restrain bond 45 48 2000.0 2000.0 2.75
 fix holdem all restrain dihedral 1 2 3 4 2000.0 2000.0 120.0
 fix holdem all restrain bond 45 48 2000.0 2000.0 2.75 dihedral 1 2 3 4 2000.0 2000.0 120.0
-fix texas_holdem all restrain dihedral 1 2 3 4 0.0 2000.0 120.0 dihedral 1 2 3 5 0.0 2000.0 -120.0 dihedral 1 2 3 6 0.0 2000.0 0.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Restrain the motion of the specified sets of atoms by making them part
+fix texas_holdem all restrain dihedral 1 2 3 4 0.0 2000.0 120.0 dihedral 1 2 3 5 0.0 2000.0 -120.0 dihedral 1 2 3 6 0.0 2000.0 0.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Restrain the motion of the specified sets of atoms by making them part
 of a bond or angle or dihedral interaction whose strength can vary
 over time during a simulation.  This is functionally equivalent to
 creating a bond or angle or dihedral for the same atoms in a data
-file, as specified by the <A HREF = "read_data.html">read_data</A> command, albeit
+file, as specified by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command, albeit
 with a time-varying pre-factor coefficient.  For the purpose of
 forcefield parameter-fitting or mapping a molecular potential energy
 surface, this fix reduces the hassle and risk associated with
 modifying data files.  In other words, use this fix to temporarily
 force a molecule to adopt a particular conformation.  To create a
-permanent bond or angle or dihedral, you should modify the data file.
-</P>
-<P>The group-ID specified by this fix is ignored.
-</P>
-<P>The second example above applies a restraint to hold the dihedral
+permanent bond or angle or dihedral, you should modify the data file.</p>
+<p>The group-ID specified by this fix is ignored.</p>
+<p>The second example above applies a restraint to hold the dihedral
 angle formed by atoms 1, 2, 3, and 4 near 120 degrees using a constant
 restraint coefficient.  The fourth example applies similar restraints
 to multiple dihedral angles using a restraint coefficient that
-increases from 0.0 to 2000.0 over the course of the run.
-</P>
-<P>IMPORTANT NOTE: Adding a force to atoms implies a change in their
+increases from 0.0 to 2000.0 over the course of the run.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Adding a force to atoms implies a change in their
 potential energy as they move due to the applied force field.  For
-dynamics via the <A HREF = "run.html">run</A> command, this energy can be added to
-the system's potential energy for thermodynamic output (see below).
-For energy minimization via the <A HREF = "minimize.html">minimize</A> command, this
-energy must be added to the system's potential energy to formulate a
-self-consistent minimization problem (see below).
-</P>
-<P>In order for a restraint to be effective, the restraint force must
+dynamics via the <a class="reference internal" href="run.html"><em>run</em></a> command, this energy can be added to
+the system&#8217;s potential energy for thermodynamic output (see below).
+For energy minimization via the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command, this
+energy must be added to the system&#8217;s potential energy to formulate a
+self-consistent minimization problem (see below).</p>
+</div>
+<p>In order for a restraint to be effective, the restraint force must
 typically be significantly larger than the forces associated with
 conventional forcefield terms.  If the restraint is applied during a
 dynamics run (as opposed to during an energy minimization), a large
 restraint coefficient can significantly reduce the stable timestep
 size, especially if the atoms are initially far from the preferred
 conformation.  You may need to experiment to determine what value of K
-works best for a given application.
-</P>
-<P>For the case of finding a minimum energy structure for a single
+works best for a given application.</p>
+<p>For the case of finding a minimum energy structure for a single
 molecule with particular restratins (e.g. for fitting forcefield
 parameters or constructing a potential energy surface), commands such
-as the following may be useful:
-</P>
-<PRE># minimize molecule energy with restraints
+as the following may be useful:</p>
+<div class="highlight-python"><div class="highlight"><pre># minimize molecule energy with restraints
 velocity all create 600.0 8675309 mom yes rot yes dist gaussian
 fix NVE all nve
 fix TFIX all langevin 600.0 0.0 100 24601
-fix REST all restrain dihedral 2 1 3 8 0.0 5000.0 $<I>angle1</I> dihedral 3 1 2 9 0.0 5000.0 $<I>angle2</I>
+fix REST all restrain dihedral 2 1 3 8 0.0 5000.0 $*angle1* dihedral 3 1 2 9 0.0 5000.0 $*angle2*
 fix_modify REST energy yes
 run 10000
 fix TFIX all langevin 0.0 0.0 100 24601
-fix REST all restrain dihedral 2 1 3 8 5000.0 5000.0 $<I>angle1</I> dihedral 3 1 2 9 5000.0 5000.0 $<I>angle2</I>
+fix REST all restrain dihedral 2 1 3 8 5000.0 5000.0 $*angle1* dihedral 3 1 2 9 5000.0 5000.0 $*angle2*
 fix_modify REST energy yes
 run 10000
 # sanity check for convergence
 minimize 1e-6 1e-9 1000 100000
 # report unrestrained energies
 unfix REST
-run 0 
-</PRE>
-<HR>
-
-<P>The <I>bond</I> keyword applies a bond restraint to the specified atoms
-using the same functional form used by the <A HREF = "bond_harmonic.html">bond_style
-harmonic</A> command.  The potential associated with
-the restraint is
-</P>
-<CENTER><IMG SRC = "Eqs/bond_harmonic.jpg">
-</CENTER>
-<P>with the following coefficients:
-</P>
-<UL><LI>K (energy/distance^2)
-<LI>r0 (distance) 
-</UL>
-<P>K and r0 are specified with the fix.  Note that the usual 1/2 factor
-is included in K.
-</P>
-<HR>
-
-<P>The <I>angle</I> keyword applies an angle restraint to the specified atoms
-using the same functional form used by the <A HREF = "angle_harmonic.html">angle_style
-harmonic</A> command.  The potential associated with
-the restraint is
-</P>
-<CENTER><IMG SRC = "Eqs/angle_harmonic.jpg">
-</CENTER>
-<P>with the following coefficients:
-</P>
-<UL><LI>K (energy/radian^2)
-<LI>theta0 (degrees) 
-</UL>
-<P>K and theta0 are specified with the fix.  Note that the usual 1/2
-factor is included in K.
-</P>
-<HR>
-
-<P>The <I>dihedral</I> keyword applies a dihedral restraint to the specified
+run 0
+</pre></div>
+</div>
+<hr class="docutils" />
+<p>The <em>bond</em> keyword applies a bond restraint to the specified atoms
+using the same functional form used by the <a class="reference internal" href="bond_harmonic.html"><em>bond_style harmonic</em></a> command.  The potential associated with
+the restraint is</p>
+<img alt="_images/bond_harmonic.jpg" class="align-center" src="_images/bond_harmonic.jpg" />
+<p>with the following coefficients:</p>
+<ul class="simple">
+<li>K (energy/distance^2)</li>
+<li>r0 (distance)</li>
+</ul>
+<p>K and r0 are specified with the fix.  Note that the usual 1/2 factor
+is included in K.</p>
+<hr class="docutils" />
+<p>The <em>angle</em> keyword applies an angle restraint to the specified atoms
+using the same functional form used by the <a class="reference internal" href="angle_harmonic.html"><em>angle_style harmonic</em></a> command.  The potential associated with
+the restraint is</p>
+<img alt="_images/angle_harmonic.jpg" class="align-center" src="_images/angle_harmonic.jpg" />
+<p>with the following coefficients:</p>
+<ul class="simple">
+<li>K (energy/radian^2)</li>
+<li>theta0 (degrees)</li>
+</ul>
+<p>K and theta0 are specified with the fix.  Note that the usual 1/2
+factor is included in K.</p>
+<hr class="docutils" />
+<p>The <em>dihedral</em> keyword applies a dihedral restraint to the specified
 atoms using a simplified form of the function used by the
-<A HREF = "dihedral_charmm.html">dihedral_style charmm</A> command.  The potential
-associated with the restraint is
-</P>
-<CENTER><IMG SRC = "Eqs/dihedral_charmm.jpg">
-</CENTER>
-<P>with the following coefficients:
-</P>
-<UL><LI>K (energy)
-<LI>n = 1
-<LI>d (degrees) = phi0 + 180 
-</UL>
-<P>K and phi0 are specified with the fix.  Note that the value of n is
+<a class="reference internal" href="dihedral_charmm.html"><em>dihedral_style charmm</em></a> command.  The potential
+associated with the restraint is</p>
+<img alt="_images/dihedral_charmm.jpg" class="align-center" src="_images/dihedral_charmm.jpg" />
+<p>with the following coefficients:</p>
+<ul class="simple">
+<li>K (energy)</li>
+<li>n = 1</li>
+<li>d (degrees) = phi0 + 180</li>
+</ul>
+<p>K and phi0 are specified with the fix.  Note that the value of n is
 hard-wired to 1.  Also note that the energy will be a minimum when the
-current dihedral angle phi is equal to phi0.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+current dihedral angle phi is equal to phi0.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
 fix to add the potential energy associated with this fix to the
-system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
-output</A>.
-</P>
-<P>IMPORTANT NOTE: If you want the fictitious potential energy associated
+system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you want the fictitious potential energy associated
 with the added forces to be included in the total potential energy of
 the system (the quantity being minimized), you MUST enable the
-<A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option for this fix.
-</P>
-<P>This fix computes a global scalar, which can be accessed by various
-<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
+<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option for this fix.</p>
+</div>
+<p>This fix computes a global scalar, which can be accessed by various
+<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
 potential energy for all the restraints as discussed above. The scalar
-value calculated by this fix is "extensive".
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+value calculated by this fix is &#8220;extensive&#8221;.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+<p><strong>Related commands:</strong> none</p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
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+
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+        </div>
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\ No newline at end of file
diff --git a/doc/fix_rigid.html b/doc/fix_rigid.html
index 971bfd479e..1da87a532e 100644
--- a/doc/fix_rigid.html
+++ b/doc/fix_rigid.html
@@ -1,369 +1,479 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix rigid command 
-</H3>
-<H3>fix rigid/nve command 
-</H3>
-<H3>fix rigid/nvt command 
-</H3>
-<H3>fix rigid/npt command 
-</H3>
-<H3>fix rigid/nph command 
-</H3>
-<H3>fix rigid/small command 
-</H3>
-<H3>fix rigid/nve/small command 
-</H3>
-<H3>fix rigid/nvt/small command 
-</H3>
-<H3>fix rigid/npt/small command 
-</H3>
-<H3>fix rigid/nph/small command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID style bodystyle args keyword values ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>style = <I>rigid</I> or <I>rigid/nve</I> or <I>rigid/nvt</I> or <I>rigid/npt</I> or <I>rigid/nph</I> or <I>rigid/small</I> or <I>rigid/nve/small</I> or <I>rigid/nvt/small</I> or <I>rigid/npt/small</I> or <I>rigid/nph/small</I> 
-
-<LI>bodystyle = <I>single</I> or <I>molecule</I> or <I>group</I> 
-
-<PRE>  <I>single</I> args = none
-  <I>molecule</I> args = none
-  <I>group</I> args = N groupID1 groupID2 ...
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix rigid command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-rigid-command">
+<span id="index-0"></span><h1>fix rigid command<a class="headerlink" href="#fix-rigid-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-rigid-nve-command">
+<h1>fix rigid/nve command<a class="headerlink" href="#fix-rigid-nve-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-rigid-nvt-command">
+<h1>fix rigid/nvt command<a class="headerlink" href="#fix-rigid-nvt-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-rigid-npt-command">
+<h1>fix rigid/npt command<a class="headerlink" href="#fix-rigid-npt-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-rigid-nph-command">
+<h1>fix rigid/nph command<a class="headerlink" href="#fix-rigid-nph-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-rigid-small-command">
+<h1>fix rigid/small command<a class="headerlink" href="#fix-rigid-small-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-rigid-nve-small-command">
+<h1>fix rigid/nve/small command<a class="headerlink" href="#fix-rigid-nve-small-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-rigid-nvt-small-command">
+<h1>fix rigid/nvt/small command<a class="headerlink" href="#fix-rigid-nvt-small-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-rigid-npt-small-command">
+<h1>fix rigid/npt/small command<a class="headerlink" href="#fix-rigid-npt-small-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-rigid-nph-small-command">
+<h1>fix rigid/nph/small command<a class="headerlink" href="#fix-rigid-nph-small-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID style bodystyle args keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>style = <em>rigid</em> or <em>rigid/nve</em> or <em>rigid/nvt</em> or <em>rigid/npt</em> or <em>rigid/nph</em> or <em>rigid/small</em> or <em>rigid/nve/small</em> or <em>rigid/nvt/small</em> or <em>rigid/npt/small</em> or <em>rigid/nph/small</em></li>
+<li>bodystyle = <em>single</em> or <em>molecule</em> or <em>group</em></li>
+</ul>
+<pre class="literal-block">
+<em>single</em> args = none
+  <em>molecule</em> args = none
+  <em>group</em> args = N groupID1 groupID2 ...
     N = # of groups
-    groupID1, groupID2, ... = list of N group IDs 
-</PRE>
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>langevin</I> or <I>temp</I> or <I>iso</I> or <I>aniso</I> or <I>x</I> or <I>y</I> or <I>z</I> or <I>couple</I> or <I>tparam</I> or <I>pchain</I> or <I>dilate</I> or <I>force</I> or <I>torque</I> or <I>infile</I> 
-
-<PRE>  <I>langevin</I> values = Tstart Tstop Tperiod seed
+    groupID1, groupID2, ... = list of N group IDs
+</pre>
+<ul class="simple">
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>langevin</em> or <em>temp</em> or <em>iso</em> or <em>aniso</em> or <em>x</em> or <em>y</em> or <em>z</em> or <em>couple</em> or <em>tparam</em> or <em>pchain</em> or <em>dilate</em> or <em>force</em> or <em>torque</em> or <em>infile</em></li>
+</ul>
+<pre class="literal-block">
+<em>langevin</em> values = Tstart Tstop Tperiod seed
     Tstart,Tstop = desired temperature at start/stop of run (temperature units)
     Tdamp = temperature damping parameter (time units)
     seed = random number seed to use for white noise (positive integer)
-  <I>temp</I> values = Tstart Tstop Tdamp
+  <em>temp</em> values = Tstart Tstop Tdamp
     Tstart,Tstop = desired temperature at start/stop of run (temperature units)
     Tdamp = temperature damping parameter (time units)
-  <I>iso</I> or <I>aniso</I> values = Pstart Pstop Pdamp
+  <em>iso</em> or <em>aniso</em> values = Pstart Pstop Pdamp
     Pstart,Pstop = scalar external pressure at start/end of run (pressure units)
     Pdamp = pressure damping parameter (time units)
-  <I>x</I> or <I>y</I> or <I>z</I> values = Pstart Pstop Pdamp
+  <em>x</em> or <em>y</em> or <em>z</em> values = Pstart Pstop Pdamp
     Pstart,Pstop = external stress tensor component at start/end of run (pressure units)
     Pdamp = stress damping parameter (time units)
-  <I>couple</I> = <I>none</I> or <I>xyz</I> or <I>xy</I> or <I>yz</I> or <I>xz</I>
-  <I>tparam</I> values = Tchain Titer Torder
+  <em>couple</em> = <em>none</em> or <em>xyz</em> or <em>xy</em> or <em>yz</em> or <em>xz</em>
+  <em>tparam</em> values = Tchain Titer Torder
     Tchain = length of Nose/Hoover thermostat chain
     Titer = number of thermostat iterations performed
     Torder = 3 or 5 = Yoshida-Suzuki integration parameters
-  <I>pchain</I> values = Pchain
+  <em>pchain</em> values = Pchain
     Pchain = length of the Nose/Hoover thermostat chain coupled with the barostat
-  <I>dilate</I> value = dilate-group-ID
+  <em>dilate</em> value = dilate-group-ID
     dilate-group-ID = only dilate atoms in this group due to barostat volume changes
-  <I>force</I> values = M xflag yflag zflag
+  <em>force</em> values = M xflag yflag zflag
     M = which rigid body from 1-Nbody (see asterisk form below)
     xflag,yflag,zflag = off/on if component of center-of-mass force is active
-  <I>torque</I> values = M xflag yflag zflag
+  <em>torque</em> values = M xflag yflag zflag
     M = which rigid body from 1-Nbody (see asterisk form below)
     xflag,yflag,zflag = off/on if component of center-of-mass torque is active
-  <I>infile</I> filename
-    filename = file with per-body values of mass, center-of-mass, moments of inertia 
-  <I>mol</I> value = template-ID
-    template-ID = ID of molecule template specified in a separate <A HREF = "molecule.html">molecule</A> command 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 clump rigid single
+  <em>infile</em> filename
+    filename = file with per-body values of mass, center-of-mass, moments of inertia
+  <em>mol</em> value = template-ID
+    template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><em>molecule</em></a> command
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 clump rigid single
 fix 1 clump rigid/small molecule
 fix 1 clump rigid single force 1 off off on langevin 1.0 1.0 1.0 428984
 fix 1 polychains rigid/nvt molecule temp 1.0 1.0 5.0
 fix 1 polychains rigid molecule force 1*5 off off off force 6*10 off off on
 fix 1 polychains rigid/small molecule langevin 1.0 1.0 1.0 428984
-fix 2 fluid rigid group 3 clump1 clump2 clump3 torque * off off off 
+fix 2 fluid rigid group 3 clump1 clump2 clump3 torque * off off off
 fix 1 rods rigid/npt molecule temp 300.0 300.0 100.0 iso 0.5 0.5 10.0
 fix 1 particles rigid/npt molecule temp 1.0 1.0 5.0 x 0.5 0.5 1.0 z 0.5 0.5 1.0 couple xz
 fix 1 water rigid/nph molecule iso 0.5 0.5 1.0
-fix 1 particles rigid/npt/small molecule temp 1.0 1.0 1.0 iso 0.5 0.5 1.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Treat one or more sets of atoms as independent rigid bodies.  This
+fix 1 particles rigid/npt/small molecule temp 1.0 1.0 1.0 iso 0.5 0.5 1.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Treat one or more sets of atoms as independent rigid bodies.  This
 means that each timestep the total force and torque on each rigid body
 is computed as the sum of the forces and torques on its constituent
 particles.  The coordinates, velocities, and orientations of the atoms
 in each body are then updated so that the body moves and rotates as a
-single entity.
-</P>
-<P>Examples of large rigid bodies are a colloidal particle, or portions
-of a biomolecule such as a protein.
-</P>
-<P>Example of small rigid bodies are patchy nanoparticles, such as those
-modeled in <A HREF = "#Zhang">this paper</A> by Sharon Glotzer's group, clumps of
+single entity.</p>
+<p>Examples of large rigid bodies are a colloidal particle, or portions
+of a biomolecule such as a protein.</p>
+<p>Example of small rigid bodies are patchy nanoparticles, such as those
+modeled in <a class="reference internal" href="pair_gran.html#zhang"><span>this paper</span></a> by Sharon Glotzer&#8217;s group, clumps of
 granular particles, lipid molecules consiting of one or more point
 dipoles connected to other spheroids or ellipsoids, irregular
 particles built from line segments (2d) or triangles (3d), and
 coarse-grain models of nano or colloidal particles consisting of a
-small number of constituent particles.  Note that the <A HREF = "fix_shake.html">fix
-shake</A> command can also be used to rigidify small
+small number of constituent particles.  Note that the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command can also be used to rigidify small
 molecules of 2, 3, or 4 atoms, e.g. water molecules.  That fix treats
-the constituent atoms as point masses.
-</P>
-<P>These fixes also update the positions and velocities of the atoms in
+the constituent atoms as point masses.</p>
+<p>These fixes also update the positions and velocities of the atoms in
 each rigid body via time integration, in the NVE, NVT, NPT, or NPH
-ensemble, as described below.  
-</P>
-<P>There are two main variants of this fix, fix rigid and fix
+ensemble, as described below.</p>
+<p>There are two main variants of this fix, fix rigid and fix
 rigid/small.  The NVE/NVT/NPT/NHT versions belong to one of the two
-variants, as their style names indicate.  
-</P>
-<P>IMPORTANT NOTE: Not all of the <I>bodystyle</I> options and keyword/value
-options are available for both the <I>rigid</I> and <I>rigid/small</I> variants.
-See details below.
-</P>
-<P>The <I>rigid</I> variant is typically the best choice for a system with a
+variants, as their style names indicate.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Not all of the <em>bodystyle</em> options and keyword/value
+options are available for both the <em>rigid</em> and <em>rigid/small</em> variants.
+See details below.</p>
+</div>
+<p>The <em>rigid</em> variant is typically the best choice for a system with a
 small number of large rigid bodies, each of which can extend across
 the domain of many processors.  It operates by creating a single
 global list of rigid bodies, which all processors contribute to.
 MPI_Allreduce operations are performed each timestep to sum the
 contributions from each processor to the force and torque on all the
 bodies.  This operation will not scale well in parallel if large
-numbers of rigid bodies are simulated.
-</P>
-<P>The <I>rigid/small</I> variant is typically best for a system with a large
+numbers of rigid bodies are simulated.</p>
+<p>The <em>rigid/small</em> variant is typically best for a system with a large
 number of small rigid bodies.  Each body is assigned to the atom
 closest to the geometrical center of the body.  The fix operates using
 local lists of rigid bodies owned by each processor and information is
 exchanged and summed via local communication between neighboring
-processors when ghost atom info is accumlated.
-</P>
-<P>IMPORTANT NOTE: To use <I>rigid/small</I> the ghost atom cutoff must be
+processors when ghost atom info is accumlated.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">To use <em>rigid/small</em> the ghost atom cutoff must be
 large enough to span the distance between the atom that owns the body
 and every other atom in the body.  This distance value is printed out
 when the rigid bodies are defined.  If the
-<A HREF = "pair_style.html">pair_style</A> cutoff plus neighbor skin does not span
-this distance, then you should use the <A HREF = "comm_modify.html">comm_modify
-cutoff</A> command with a setting epsilon larger than
-the distance.
-</P>
-<P>Which of the two variants is faster for a particular problem is hard
+<a class="reference internal" href="pair_style.html"><em>pair_style</em></a> cutoff plus neighbor skin does not span
+this distance, then you should use the <a class="reference internal" href="comm_modify.html"><em>comm_modify cutoff</em></a> command with a setting epsilon larger than
+the distance.</p>
+</div>
+<p>Which of the two variants is faster for a particular problem is hard
 to predict.  The best way to decide is to perform a short test run.
 Both variants should give identical numerical answers for short runs.
 Long runs should give statistically similar results, but round-off
-differences may accumulate to produce divergent trajectories.
-</P>
-<P>IMPORTANT NOTE: You should not update the atoms in rigid bodies via
-other time-integration fixes (e.g. <A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nvt.html">fix
-nvt</A>, <A HREF = "fix_npt.html">fix npt</A>), or you will be integrating
+differences may accumulate to produce divergent trajectories.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">You should not update the atoms in rigid bodies via
+other time-integration fixes (e.g. <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">nvt</span></code>, <code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">npt</span></code>), or you will be integrating
 their motion more than once each timestep.  When performing a hybrid
 simulation with some atoms in rigid bodies, and some not, a separate
-time integration fix like <A HREF = "fix_nve.html">fix nve</A> or <A HREF = "fix_nh.html">fix
-nvt</A> should be used for the non-rigid particles.
-</P>
-<P>IMPORTANT NOTE: These fixes are overkill if you simply want to hold a
+time integration fix like <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> or <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> should be used for the non-rigid particles.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">These fixes are overkill if you simply want to hold a
 collection of atoms stationary or have them move with a constant
 velocity.  A simpler way to hold atoms stationary is to not include
-those atoms in your time integration fix.  E.g. use "fix 1 mobile nve"
-instead of "fix 1 all nve", where "mobile" is the group of atoms that
+those atoms in your time integration fix.  E.g. use &#8220;fix 1 mobile nve&#8221;
+instead of &#8220;fix 1 all nve&#8221;, where &#8220;mobile&#8221; is the group of atoms that
 you want to move.  You can move atoms with a constant velocity by
-assigning them an initial velocity (via the <A HREF = "velocity.html">velocity</A>
-command), setting the force on them to 0.0 (via the <A HREF = "fix_setforce.html">fix
-setforce</A> command), and integrating them as usual
-(e.g. via the <A HREF = "fix_nve.html">fix nve</A> command).
-</P>
-<P>IMPORTANT NOTE: The aggregate properties of each rigid body are
+assigning them an initial velocity (via the <a class="reference internal" href="velocity.html"><em>velocity</em></a>
+command), setting the force on them to 0.0 (via the <a class="reference internal" href="fix_setforce.html"><em>fix setforce</em></a> command), and integrating them as usual
+(e.g. via the <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> command).</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The aggregate properties of each rigid body are
 calculated one time at the start of the first simulation run after
 this fix is specified.  The properties include the position and
 velocity of the center-of-mass of the body, its moments of inertia,
 and its angular momentum.  This is done using the properties of the
 constituent atoms of the body at that point in time (or see the
-<I>infile</I> keyword option).  Thereafter, changing properties of
-individual atoms in the body will have no effect on a rigid body's
-dynamics, unless they effect the <A HREF = "pair_style.html">pair_style</A>
+<em>infile</em> keyword option).  Thereafter, changing properties of
+individual atoms in the body will have no effect on a rigid body&#8217;s
+dynamics, unless they effect the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a>
 interactions that individual particles are part of.  For example, you
 might think you could displace the atoms in a body or add a large
 velocity to each atom in a body to make it move in a desired direction
-before a 2nd run is performed, using the <A HREF = "set.html">set</A> or
-<A HREF = "displace_atoms.html">displace_atoms</A> or <A HREF = "velocity.html">velocity</A>
+before a 2nd run is performed, using the <a class="reference internal" href="set.html"><em>set</em></a> or
+<a class="reference internal" href="displace_atoms.html"><em>displace_atoms</em></a> or <a class="reference internal" href="velocity.html"><em>velocity</em></a>
 command.  But these commands will not affect the internal attributes
 of the body, and the position and velocity or individual atoms in the
-body will be reset when time integration starts.
-</P>
-<HR>
-
-<P>Each rigid body must have two or more atoms.  An atom can belong to at
+body will be reset when time integration starts.</p>
+</div>
+<hr class="docutils" />
+<p>Each rigid body must have two or more atoms.  An atom can belong to at
 most one rigid body.  Which atoms are in which bodies can be defined
-via several options.
-</P>
-<P>IMPORTANT NOTE: With fix rigid/small, which requires bodystyle
-<I>molecule</I>, you can define a system that has no rigid bodies
-initially.  This is useful when you are using the <I>mol</I> keyword in
+via several options.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">With fix rigid/small, which requires bodystyle
+<em>molecule</em>, you can define a system that has no rigid bodies
+initially.  This is useful when you are using the <em>mol</em> keyword in
 conjunction with another fix that is adding rigid bodies on-the-fly,
-such as <A HREF = "fix_deposit.html">fix deposit</A> or <A HREF = "fix_pour.html">fix pour</A>.
-</P>
-<P>For bodystyle <I>single</I> the entire fix group of atoms is treated as one
+such as <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a> or <a class="reference internal" href="fix_pour.html"><em>fix pour</em></a>.</p>
+</div>
+<p>For bodystyle <em>single</em> the entire fix group of atoms is treated as one
 rigid body.  This option is only allowed for fix rigid and its
-sub-styles.
-</P>
-<P>For bodystyle <I>molecule</I>, each set of atoms in the fix group with a
+sub-styles.</p>
+<p>For bodystyle <em>molecule</em>, each set of atoms in the fix group with a
 different molecule ID is treated as a rigid body.  This option is
 allowed for fix rigid and fix rigid/small, and their sub-styles.  Note
 that atoms with a molecule ID = 0 will be treated as a single rigid
 body.  For a system with atomic solvent (typically this is atoms with
 molecule ID = 0) surrounding rigid bodies, this may not be what you
 want.  Thus you should be careful to use a fix group that only
-includes atoms you want to be part of rigid bodies.
-</P>
-<P>For bodystyle <I>group</I>, each of the listed groups is treated as a
+includes atoms you want to be part of rigid bodies.</p>
+<p>For bodystyle <em>group</em>, each of the listed groups is treated as a
 separate rigid body.  Only atoms that are also in the fix group are
 included in each rigid body.  This option is only allowed for fix
-rigid and its sub-styles.
-</P>
-<P>IMPORTANT NOTE: To compute the initial center-of-mass position and
+rigid and its sub-styles.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">To compute the initial center-of-mass position and
 other properties of each rigid body, the image flags for each atom in
-the body are used to "unwrap" the atom coordinates.  Thus you must
+the body are used to &#8220;unwrap&#8221; the atom coordinates.  Thus you must
 insure that these image flags are consistent so that the unwrapping
 creates a valid rigid body (one where the atoms are close together),
 particularly if the atoms in a single rigid body straddle a periodic
 boundary.  This means the input data file or restart file must define
 the image flags for each atom consistently or that you have used the
-<A HREF = "set.html">set</A> command to specify them correctly.  If a dimension is
+<a class="reference internal" href="set.html"><em>set</em></a> command to specify them correctly.  If a dimension is
 non-periodic then the image flag of each atom must be 0 in that
-dimension, else an error is generated.
-</P>
-<P>The <I>force</I> and <I>torque</I> keywords discussed next are only allowed for
-fix rigid and its sub-styles.
-</P>
-<P>By default, each rigid body is acted on by other atoms which induce an
+dimension, else an error is generated.</p>
+</div>
+<p>The <em>force</em> and <em>torque</em> keywords discussed next are only allowed for
+fix rigid and its sub-styles.</p>
+<p>By default, each rigid body is acted on by other atoms which induce an
 external force and torque on its center of mass, causing it to
 translate and rotate.  Components of the external center-of-mass force
-and torque can be turned off by the <I>force</I> and <I>torque</I> keywords.
+and torque can be turned off by the <em>force</em> and <em>torque</em> keywords.
 This may be useful if you wish a body to rotate but not translate, or
 vice versa, or if you wish it to rotate or translate continuously
 unaffected by interactions with other particles.  Note that if you
 expect a rigid body not to move or rotate by using these keywords, you
 must insure its initial center-of-mass translational or angular
 velocity is 0.0.  Otherwise the initial translational or angular
-momentum the body has will persist.
-</P>
-<P>An xflag, yflag, or zflag set to <I>off</I> means turn off the component of
-force of torque in that dimension.  A setting of <I>on</I> means turn on
+momentum the body has will persist.</p>
+<p>An xflag, yflag, or zflag set to <em>off</em> means turn off the component of
+force of torque in that dimension.  A setting of <em>on</em> means turn on
 the component, which is the default.  Which rigid body(s) the settings
-apply to is determined by the first argument of the <I>force</I> and
-<I>torque</I> keywords.  It can be an integer M from 1 to Nbody, where
+apply to is determined by the first argument of the <em>force</em> and
+<em>torque</em> keywords.  It can be an integer M from 1 to Nbody, where
 Nbody is the number of rigid bodies defined.  A wild-card asterisk can
 be used in place of, or in conjunction with, the M argument to set the
-flags for multiple rigid bodies.  This takes the form "*" or "*n" or
-"n*" or "m*n".  If N = the number of rigid bodies, then an asterisk
+flags for multiple rigid bodies.  This takes the form &#8220;*&#8221; or &#8220;<em>n&#8221; or
+&#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N = the number of rigid bodies, then an asterisk
 with no numeric values means all bodies from 1 to N.  A leading
 asterisk means all bodies from 1 to n (inclusive).  A trailing
 asterisk means all bodies from n to N (inclusive).  A middle asterisk
 means all types from m to n (inclusive).  Note that you can use the
-<I>force</I> or <I>torque</I> keywords as many times as you like.  If a
+<em>force</em> or <em>torque</em> keywords as many times as you like.  If a
 particular rigid body has its component flags set multiple times, the
-settings from the final keyword are used.
-</P>
-<P>IMPORTANT NOTE: For computational efficiency, you may wish to turn off
+settings from the final keyword are used.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">For computational efficiency, you may wish to turn off
 pairwise and bond interactions within each rigid body, as they no
-longer contribute to the motion.  The <A HREF = "neigh_modify.html">neigh_modify
-exclude</A> and <A HREF = "delete_bonds.html">delete_bonds</A>
+longer contribute to the motion.  The <a class="reference internal" href="neigh_modify.html"><em>neigh_modify exclude</em></a> and <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a>
 commands are used to do this.  If the rigid bodies have strongly
 overalapping atoms, you may need to turn off these interactions to
 avoid numerical problems due to large equal/opposite intra-body forces
-swamping the contribution of small inter-body forces.
-</P>
-<P>For computational efficiency, you should typically define one fix
+swamping the contribution of small inter-body forces.</p>
+</div>
+<p>For computational efficiency, you should typically define one fix
 rigid or fix rigid/small command which includes all the desired rigid
 bodies.  LAMMPS will allow multiple rigid fixes to be defined, but it
-is more expensive.
-</P>
-<HR>
-
-<P>The constituent particles within a rigid body can be point particles
+is more expensive.</p>
+<hr class="docutils" />
+<p>The constituent particles within a rigid body can be point particles
 (the default in LAMMPS) or finite-size particles, such as spheres or
-ellipsoids or line segments or triangles.  See the <A HREF = "atom_style.html">atom_style sphere
-and ellipsoid and line and tri</A> commands for more
+ellipsoids or line segments or triangles.  See the <a class="reference internal" href="atom_style.html"><em>atom_style sphere and ellipsoid and line and tri</em></a> commands for more
 details on these kinds of particles.  Finite-size particles contribute
 differently to the moment of inertia of a rigid body than do point
 particles.  Finite-size particles can also experience torque (e.g. due
-to <A HREF = "pair_gran.html">frictional granular interactions</A>) and have an
-orientation.  These contributions are accounted for by these fixes.
-</P>
-<P>Forces between particles within a body do not contribute to the
+to <a class="reference internal" href="pair_gran.html"><em>frictional granular interactions</em></a>) and have an
+orientation.  These contributions are accounted for by these fixes.</p>
+<p>Forces between particles within a body do not contribute to the
 external force or torque on the body.  Thus for computational
 efficiency, you may wish to turn off pairwise and bond interactions
-between particles within each rigid body.  The <A HREF = "neigh_modify.html">neigh_modify
-exclude</A> and <A HREF = "delete_bonds.html">delete_bonds</A>
+between particles within each rigid body.  The <a class="reference internal" href="neigh_modify.html"><em>neigh_modify exclude</em></a> and <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a>
 commands are used to do this.  For finite-size particles this also
 means the particles can be highly overlapped when creating the rigid
-body.
-</P>
-<HR>
-
-<P>The <I>rigid</I> and <I>rigid/small</I> and <I>rigid/nve</I> styles perform constant
-NVE time integration.  The only difference is that the <I>rigid</I> and
-<I>rigid/small</I> styles use an integration technique based on Richardson
-iterations.  The <I>rigid/nve</I> style uses the methods described in the
-paper by <A HREF = "#Miller">Miller</A>, which are thought to provide better energy
-conservation than an iterative approach.
-</P>
-<P>The <I>rigid/nvt</I> and <I>rigid/nvt/small</I> styles performs constant NVT 
-integration using a Nose/Hoover thermostat with chains as described 
-originally in <A HREF = "#Hoover">(Hoover)</A> and <A HREF = "#Martyna">(Martyna)</A>, which 
-thermostats both the translational and rotational degrees of freedom 
-of the rigid bodies.  The rigid-body algorithm used by <I>rigid/nvt</I> 
-is described in the paper by <A HREF = "#Kamberaj">Kamberaj</A>.
-</P>
-<P>The <I>rigid/npt</I> and <I>rigid/nph</I> (and their /small counterparts) styles 
-perform constant NPT or NPH integration using a Nose/Hoover barostat 
-with chains.  For the NPT case, the same Nose/Hoover thermostat is also 
-used as with <I>rigid/nvt</I>.
-</P>
-<P>The barostat parameters are specified using one or more of the <I>iso</I>,
-<I>aniso</I>, <I>x</I>, <I>y</I>, <I>z</I> and <I>couple</I> keywords.  These keywords give you
+body.</p>
+<hr class="docutils" />
+<p>The <em>rigid</em> and <em>rigid/small</em> and <em>rigid/nve</em> styles perform constant
+NVE time integration.  The only difference is that the <em>rigid</em> and
+<em>rigid/small</em> styles use an integration technique based on Richardson
+iterations.  The <em>rigid/nve</em> style uses the methods described in the
+paper by <a class="reference internal" href="#miller"><span>Miller</span></a>, which are thought to provide better energy
+conservation than an iterative approach.</p>
+<p>The <em>rigid/nvt</em> and <em>rigid/nvt/small</em> styles performs constant NVT
+integration using a Nose/Hoover thermostat with chains as described
+originally in <a class="reference internal" href="#hoover"><span>(Hoover)</span></a> and <a class="reference internal" href="#martyna"><span>(Martyna)</span></a>, which
+thermostats both the translational and rotational degrees of freedom
+of the rigid bodies.  The rigid-body algorithm used by <em>rigid/nvt</em>
+is described in the paper by <a class="reference internal" href="#kamberaj"><span>Kamberaj</span></a>.</p>
+<p>The <em>rigid/npt</em> and <em>rigid/nph</em> (and their /small counterparts) styles
+perform constant NPT or NPH integration using a Nose/Hoover barostat
+with chains.  For the NPT case, the same Nose/Hoover thermostat is also
+used as with <em>rigid/nvt</em>.</p>
+<p>The barostat parameters are specified using one or more of the <em>iso</em>,
+<em>aniso</em>, <em>x</em>, <em>y</em>, <em>z</em> and <em>couple</em> keywords.  These keywords give you
 the ability to specify 3 diagonal components of the external stress
 tensor, and to couple these components together so that the dimensions
 they represent are varied together during a constant-pressure
 simulation.  The effects of these keywords are similar to those
-defined in <A HREF = "fix_nh.html">fix npt/nph</A>
-</P>
-<P>NOTE: Currently the <I>rigid/npt</I> and <I>rigid/nph</I> (and their /small 
-counterparts) styles do not support triclinic (non-orthongonal) boxes.
-</P>
-<P>The target pressures for each of the 6 components of the stress tensor
-can be specified independently via the <I>x</I>, <I>y</I>, <I>z</I> keywords, which
+defined in <a class="reference internal" href="fix_nh.html"><em>fix npt/nph</em></a></p>
+<div class="admonition note">
+<p class="first admonition-title">Note</p>
+<p class="last">Currently the <em>rigid/npt</em> and <em>rigid/nph</em> (and their /small
+counterparts) styles do not support triclinic (non-orthongonal) boxes.</p>
+</div>
+<p>The target pressures for each of the 6 components of the stress tensor
+can be specified independently via the <em>x</em>, <em>y</em>, <em>z</em> keywords, which
 correspond to the 3 simulation box dimensions.  For each component,
 the external pressure or tensor component at each timestep is a ramped
-value during the run from <I>Pstart</I> to <I>Pstop</I>. If a target pressure is
+value during the run from <em>Pstart</em> to <em>Pstop</em>. If a target pressure is
 specified for a component, then the corresponding box dimension will
-change during a simulation.  For example, if the <I>y</I> keyword is used,
+change during a simulation.  For example, if the <em>y</em> keyword is used,
 the y-box length will change.  A box dimension will not change if that
 component is not specified, although you have the option to change
-that dimension via the <A HREF = "fix_deform.html">fix deform</A> command.
-</P>
-<P>For all barostat keywords, the <I>Pdamp</I> parameter operates like the
-<I>Tdamp</I> parameter, determining the time scale on which pressure is
+that dimension via the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> command.</p>
+<p>For all barostat keywords, the <em>Pdamp</em> parameter operates like the
+<em>Tdamp</em> parameter, determining the time scale on which pressure is
 relaxed.  For example, a value of 10.0 means to relax the pressure in
 a timespan of (roughly) 10 time units (e.g. tau or fmsec or psec - see
-the <A HREF = "units.html">units</A> command).
-</P>
-<P>Regardless of what atoms are in the fix group (the only atoms which
+the <a class="reference internal" href="units.html"><em>units</em></a> command).</p>
+<p>Regardless of what atoms are in the fix group (the only atoms which
 are time integrated), a global pressure or stress tensor is computed
 for all atoms.  Similarly, when the size of the simulation box is
 changed, all atoms are re-scaled to new positions, unless the keyword
-<I>dilate</I> is specified with a <I>dilate-group-ID</I> for a group that
+<em>dilate</em> is specified with a <em>dilate-group-ID</em> for a group that
 represents a subset of the atoms.  This can be useful, for example, to
 leave the coordinates of atoms in a solid substrate unchanged and
 controlling the pressure of a surrounding fluid.  Another example is a
@@ -372,101 +482,94 @@ barostat is only coupled with the rigid bodies.  This option should be
 used with care, since it can be unphysical to dilate some atoms and
 not others, because it can introduce large, instantaneous
 displacements between a pair of atoms (one dilated, one not) that are
-far from the dilation origin.
-</P>
-<P>The <I>couple</I> keyword allows two or three of the diagonal components of
-the pressure tensor to be "coupled" together.  The value specified
-with the keyword determines which are coupled.  For example, <I>xz</I>
-means the <I>Pxx</I> and <I>Pzz</I> components of the stress tensor are coupled.
-<I>Xyz</I> means all 3 diagonal components are coupled.  Coupling means two
+far from the dilation origin.</p>
+<p>The <em>couple</em> keyword allows two or three of the diagonal components of
+the pressure tensor to be &#8220;coupled&#8221; together.  The value specified
+with the keyword determines which are coupled.  For example, <em>xz</em>
+means the <em>Pxx</em> and <em>Pzz</em> components of the stress tensor are coupled.
+<em>Xyz</em> means all 3 diagonal components are coupled.  Coupling means two
 things: the instantaneous stress will be computed as an average of the
 corresponding diagonal components, and the coupled box dimensions will
 be changed together in lockstep, meaning coupled dimensions will be
 dilated or contracted by the same percentage every timestep.  The
-<I>Pstart</I>, <I>Pstop</I>, <I>Pdamp</I> parameters for any coupled dimensions must
-be identical.  <I>Couple xyz</I> can be used for a 2d simulation; the <I>z</I>
-dimension is simply ignored.
-</P>
-<P>The <I>iso</I> and <I>aniso</I> keywords are simply shortcuts that are
-equivalent to specifying several other keywords together.
-</P>
-<P>The keyword <I>iso</I> means couple all 3 diagonal components together when
+<em>Pstart</em>, <em>Pstop</em>, <em>Pdamp</em> parameters for any coupled dimensions must
+be identical.  <em>Couple xyz</em> can be used for a 2d simulation; the <em>z</em>
+dimension is simply ignored.</p>
+<p>The <em>iso</em> and <em>aniso</em> keywords are simply shortcuts that are
+equivalent to specifying several other keywords together.</p>
+<p>The keyword <em>iso</em> means couple all 3 diagonal components together when
 pressure is computed (hydrostatic pressure), and dilate/contract the
-dimensions together.  Using "iso Pstart Pstop Pdamp" is the same as
-specifying these 4 keywords:
-</P>
-<PRE>x Pstart Pstop Pdamp
+dimensions together.  Using &#8220;iso Pstart Pstop Pdamp&#8221; is the same as
+specifying these 4 keywords:</p>
+<div class="highlight-python"><div class="highlight"><pre>x Pstart Pstop Pdamp
 y Pstart Pstop Pdamp
 z Pstart Pstop Pdamp
-couple xyz 
-</PRE>
-<P>The keyword <I>aniso</I> means <I>x</I>, <I>y</I>, and <I>z</I> dimensions are controlled
-independently using the <I>Pxx</I>, <I>Pyy</I>, and <I>Pzz</I> components of the
+couple xyz
+</pre></div>
+</div>
+<p>The keyword <em>aniso</em> means <em>x</em>, <em>y</em>, and <em>z</em> dimensions are controlled
+independently using the <em>Pxx</em>, <em>Pyy</em>, and <em>Pzz</em> components of the
 stress tensor as the driving forces, and the specified scalar external
-pressure.  Using "aniso Pstart Pstop Pdamp" is the same as specifying
-these 4 keywords:
-</P>
-<PRE>x Pstart Pstop Pdamp
+pressure.  Using &#8220;aniso Pstart Pstop Pdamp&#8221; is the same as specifying
+these 4 keywords:</p>
+<div class="highlight-python"><div class="highlight"><pre>x Pstart Pstop Pdamp
 y Pstart Pstop Pdamp
 z Pstart Pstop Pdamp
-couple none 
-</PRE>
-<HR>
-
-<P>The keyword/value option pairs are used in the following ways.
-</P>
-<P>The <I>langevin</I> and <I>temp</I> and <I>tparam</I> keywords perform thermostatting
+couple none
+</pre></div>
+</div>
+<hr class="docutils" />
+<p>The keyword/value option pairs are used in the following ways.</p>
+<p>The <em>langevin</em> and <em>temp</em> and <em>tparam</em> keywords perform thermostatting
 of the rigid bodies, altering both their translational and rotational
-degrees of freedom.  What is meant by "temperature" of a collection of
+degrees of freedom.  What is meant by &#8220;temperature&#8221; of a collection of
 rigid bodies and how it can be monitored via the fix output is
-discussed below.
-</P>
-<P>The <I>langevin</I> keyword applies a Langevin thermostat to the constant
-NVE time integration performed by either the <I>rigid</I> or <I>rigid/small</I>
-or <I>rigid/nve</I> styles.  It cannot be used with the <I>rigid/nvt</I> style.
+discussed below.</p>
+<p>The <em>langevin</em> keyword applies a Langevin thermostat to the constant
+NVE time integration performed by either the <em>rigid</em> or <em>rigid/small</em>
+or <em>rigid/nve</em> styles.  It cannot be used with the <em>rigid/nvt</em> style.
 The desired temperature at each timestep is a ramped value during the
-run from <I>Tstart</I> to <I>Tstop</I>.  The <I>Tdamp</I> parameter is specified in
+run from <em>Tstart</em> to <em>Tstop</em>.  The <em>Tdamp</em> parameter is specified in
 time units and determines how rapidly the temperature is relaxed.  For
 example, a value of 100.0 means to relax the temperature in a timespan
 of (roughly) 100 time units (tau or fmsec or psec - see the
-<A HREF = "units.html">units</A> command).  The random # <I>seed</I> must be a positive
-integer.
-</P>
-<P>The way that Langevin thermostatting operates is explained on the <A HREF = "fix_langevin.html">fix
-langevin</A> doc page.  If you wish to simply viscously
+<a class="reference internal" href="units.html"><em>units</em></a> command).  The random # <em>seed</em> must be a positive
+integer.</p>
+<p>The way that Langevin thermostatting operates is explained on the <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> doc page.  If you wish to simply viscously
 damp the rotational motion without thermostatting, you can set
-<I>Tstart</I> and <I>Tstop</I> to 0.0, which means only the viscous drag term in
+<em>Tstart</em> and <em>Tstop</em> to 0.0, which means only the viscous drag term in
 the Langevin thermostat will be applied.  See the discussion on the
-<A HREF = "doc/fix_viscous.html">fix viscous</A> doc page for details.
-</P>
-<P>IMPORTANT NOTE: When the <I>langevin</I> keyword is used with fix rigid
+<code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">viscous</span></code> doc page for details.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">When the <em>langevin</em> keyword is used with fix rigid
 versus fix rigid/small, different dynamics will result for parallel
 runs.  This is because of the way random numbers are used in the two
 cases.  The dynamics for the two cases should be statistically
-similar, but will not be identical, even for a single timestep.
-</P>
-<P>The <I>temp</I> and <I>tparam</I> keywords apply a Nose/Hoover thermostat to the
-NVT time integration performed by the <I>rigid/nvt</I> style.  They cannot
-be used with the <I>rigid</I> or <I>rigid/small</I> or <I>rigid/nve</I> styles.  The
+similar, but will not be identical, even for a single timestep.</p>
+</div>
+<p>The <em>temp</em> and <em>tparam</em> keywords apply a Nose/Hoover thermostat to the
+NVT time integration performed by the <em>rigid/nvt</em> style.  They cannot
+be used with the <em>rigid</em> or <em>rigid/small</em> or <em>rigid/nve</em> styles.  The
 desired temperature at each timestep is a ramped value during the run
-from <I>Tstart</I> to <I>Tstop</I>.  The <I>Tdamp</I> parameter is specified in time
+from <em>Tstart</em> to <em>Tstop</em>.  The <em>Tdamp</em> parameter is specified in time
 units and determines how rapidly the temperature is relaxed.  For
 example, a value of 100.0 means to relax the temperature in a timespan
 of (roughly) 100 time units (tau or fmsec or psec - see the
-<A HREF = "units.html">units</A> command).
-</P>
-<P>Nose/Hoover chains are used in conjunction with this thermostat.  The
-<I>tparam</I> keyword can optionally be used to change the chain settings
-used.  <I>Tchain</I> is the number of thermostats in the Nose Hoover chain.
-This value, along with <I>Tdamp</I> can be varied to dampen undesirable
+<a class="reference internal" href="units.html"><em>units</em></a> command).</p>
+<p>Nose/Hoover chains are used in conjunction with this thermostat.  The
+<em>tparam</em> keyword can optionally be used to change the chain settings
+used.  <em>Tchain</em> is the number of thermostats in the Nose Hoover chain.
+This value, along with <em>Tdamp</em> can be varied to dampen undesirable
 oscillations in temperature that can occur in a simulation.  As a rule
 of thumb, increasing the chain length should lead to smaller
-oscillations. The keyword <I>pchain</I> specifies the number of
+oscillations. The keyword <em>pchain</em> specifies the number of
 thermostats in the chain thermostatting the barostat degrees of
-freedom. 
-</P>
-<P>IMPORTANT NOTE: There are alternate ways to thermostat a system of
-rigid bodies.  You can use <A HREF = "fix_langevin.html">fix langevin</A> to treat
+freedom.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">There are alternate ways to thermostat a system of
+rigid bodies.  You can use <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> to treat
 the individual particles in the rigid bodies as effectively immersed
 in an implicit solvent, e.g. a Brownian dynamics model.  For hybrid
 systems with both rigid bodies and solvent particles, you can
@@ -475,33 +578,28 @@ bodies by appropriate choice of groups in the compute and fix commands
 for temperature and thermostatting.  The solvent interactions with the
 rigid bodies should then effectively thermostat the rigid body
 temperature as well without use of the Langevin or Nose/Hoover options
-associated with the fix rigid commands.
-</P>
-<HR>
-
-<P>The <I>mol</I> keyword can only be used with fix rigid/small.  It must be
-used when other commands, such as <A HREF = "fix_deposit.html">fix deposit</A> or
-<A HREF = "fix_pour.html">fix pour</A>, add rigid bodies on-the-fly during a
-simulation.  You specify a <I>template-ID</I> previously defined using the
-<A HREF = "molecule.html">molecule</A> command, which reads a file that defines the
-molecule.  You must use the same <I>template-ID</I> that the other fix
+associated with the fix rigid commands.</p>
+</div>
+<hr class="docutils" />
+<p>The <em>mol</em> keyword can only be used with fix rigid/small.  It must be
+used when other commands, such as <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a> or
+<a class="reference internal" href="fix_pour.html"><em>fix pour</em></a>, add rigid bodies on-the-fly during a
+simulation.  You specify a <em>template-ID</em> previously defined using the
+<a class="reference internal" href="molecule.html"><em>molecule</em></a> command, which reads a file that defines the
+molecule.  You must use the same <em>template-ID</em> that the other fix
 which is adding rigid bodies uses.  The coordinates, atom types, atom
 diameters, center-of-mass, and moments of inertia can be specified in
-the molecule file.  See the <A HREF = "molecule.html">molecule</A> command for
+the molecule file.  See the <a class="reference internal" href="molecule.html"><em>molecule</em></a> command for
 details.  The only settings required to be in this file are the
 coordinates and types of atoms in the molecule, in which case the
-molecule command calculates the other quantities itself.
-</P>
-<P>Note that these other fixes create new rigid bodies, in addition to
-those defined initially by this fix via the <I>bodystyle</I> setting.
-</P>
-<P>Also note that when using the <I>mol</I> keyword, extra restart information
+molecule command calculates the other quantities itself.</p>
+<p>Note that these other fixes create new rigid bodies, in addition to
+those defined initially by this fix via the <em>bodystyle</em> setting.</p>
+<p>Also note that when using the <em>mol</em> keyword, extra restart information
 about all rigid bodies is written out whenever a restart file is
-written out.  See the IMPORTANT NOTE in the next section for details.
-</P>
-<HR>
-
-<P>The <I>infile</I> keyword allows a file of rigid body attributes to be read
+written out.  See the IMPORTANT NOTE in the next section for details.</p>
+<hr class="docutils" />
+<p>The <em>infile</em> keyword allows a file of rigid body attributes to be read
 in from a file, rather then having LAMMPS compute them.  There are 5
 such attributes: the total mass of the rigid body, its center-of-mass
 position, its 6 moments of inertia, its center-of-mass velocity, and
@@ -512,303 +610,308 @@ rigid bodies consisting of finite-size particles which overlap each
 other, LAMMPS will ignore the overlaps when computing these 4
 attributes.  The amount of error this induces depends on the amount of
 overlap.  To avoid this issue, the values can be pre-computed
-(e.g. using Monte Carlo integration).
-</P>
-<P>The format of the file is as follows.  Note that the file does not
+(e.g. using Monte Carlo integration).</p>
+<p>The format of the file is as follows.  Note that the file does not
 have to list attributes for every rigid body integrated by fix rigid.
 Only bodies which the file specifies will have their computed
 attributes overridden.  The file can contain initial blank lines or
-comment lines starting with "#" which are ignored.  The first
+comment lines starting with &#8220;#&#8221; which are ignored.  The first
 non-blank, non-comment line should list N = the number of lines to
-follow.  The N successive lines contain the following information:
-</P>
-<PRE>ID1 masstotal xcm ycm zcm ixx iyy izz ixy ixz iyz vxcm vycm vzcm lx ly lz ixcm iycm izcm
+follow.  The N successive lines contain the following information:</p>
+<div class="highlight-python"><div class="highlight"><pre>ID1 masstotal xcm ycm zcm ixx iyy izz ixy ixz iyz vxcm vycm vzcm lx ly lz ixcm iycm izcm
 ID2 masstotal xcm ycm zcm ixx iyy izz ixy ixz iyz vxcm vycm vzcm lx ly lz ixcm iycm izcm
 ...
-IDN masstotal xcm ycm zcm ixx iyy izz ixy ixz iyz vxcm vycm vzcm lx ly lz ixcm iycm izcm 
-</PRE>
-<P>The rigid body IDs are all positive integers.  For the <I>single</I>
-bodystyle, only an ID of 1 can be used.  For the <I>group</I> bodystyle,
+IDN masstotal xcm ycm zcm ixx iyy izz ixy ixz iyz vxcm vycm vzcm lx ly lz ixcm iycm izcm
+</pre></div>
+</div>
+<p>The rigid body IDs are all positive integers.  For the <em>single</em>
+bodystyle, only an ID of 1 can be used.  For the <em>group</em> bodystyle,
 IDs from 1 to Ng can be used where Ng is the number of specified
-groups.  For the <I>molecule</I> bodystyle, use the molecule ID for the
-atoms in a specific rigid body as the rigid body ID.
-</P>
-<P>The masstotal and center-of-mass coordinates (xcm,ycm,zcm) are
+groups.  For the <em>molecule</em> bodystyle, use the molecule ID for the
+atoms in a specific rigid body as the rigid body ID.</p>
+<p>The masstotal and center-of-mass coordinates (xcm,ycm,zcm) are
 self-explanatory.  The center-of-mass should be consistent with what
 is calculated for the position of the rigid body with all its atoms
 unwrapped by their respective image flags.  If this produces a
 center-of-mass that is outside the simulation box, LAMMPS wraps it
-back into the box.
-</P>
-<P>The 6 moments of inertia (ixx,iyy,izz,ixy,ixz,iyz) should be the
+back into the box.</p>
+<p>The 6 moments of inertia (ixx,iyy,izz,ixy,ixz,iyz) should be the
 values consistent with the current orientation of the rigid body
 around its center of mass.  The values are with respect to the
 simulation box XYZ axes, not with respect to the prinicpal axes of the
-rigid body itself.  LAMMPS performs the latter calculation internally.
-</P>
-<P>The (vxcm,vycm,vzcm) values are the velocity of the center of mass.
+rigid body itself.  LAMMPS performs the latter calculation internally.</p>
+<p>The (vxcm,vycm,vzcm) values are the velocity of the center of mass.
 The (lx,ly,lz) values are the angular momentum of the body.  The
 (vxcm,vycm,vzcm) and (lx,ly,lz) values can simply be set to 0 if you
-wish the body to have no initial motion.
-</P>
-<P>The (ixcm,iycm,izcm) values are the image flags of the center of mass
+wish the body to have no initial motion.</p>
+<p>The (ixcm,iycm,izcm) values are the image flags of the center of mass
 of the body.  For periodic dimensions, they specify which image of the
 simulation box the body is considered to be in.  An image of 0 means
 it is inside the box as defined.  A value of 2 means add 2 box lengths
 to get the true value.  A value of -1 means subtract 1 box length to
 get the true value.  LAMMPS updates these flags as the rigid bodies
-cross periodic boundaries during the simulation.
-</P>
-<P>IMPORTANT NOTE: If you use the <I>infile</I> or <I>mol</I> keywords and write
+cross periodic boundaries during the simulation.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you use the <em>infile</em> or <em>mol</em> keywords and write
 restart files during a simulation, then each time a restart file is
 written, the fix also write an auxiliary restart file with the name
-rfile.rigid, where "rfile" is the name of the restart file,
+rfile.rigid, where &#8220;rfile&#8221; is the name of the restart file,
 e.g. tmp.restart.10000 and tmp.restart.10000.rigid.  This auxiliary
 file is in the same format described above.  Thus it can be used in a
 new input script that restarts the run and re-specifies a rigid fix
-using an <I>infile</I> keyword and the appropriate filename.  Note that the
+using an <em>infile</em> keyword and the appropriate filename.  Note that the
 auxiliary file will contain one line for every rigid body, even if the
-original file only listed a subset of the rigid bodies.
-</P>
-<HR>
-
-<P>If you use a <A HREF = "compute.html">temperature compute</A> with a group that
+original file only listed a subset of the rigid bodies.</p>
+</div>
+<hr class="docutils" />
+<p>If you use a <a class="reference internal" href="compute.html"><em>temperature compute</em></a> with a group that
 includes particles in rigid bodies, the degrees-of-freedom removed by
 each rigid body are accounted for in the temperature (and pressure)
 computation, but only if the temperature group includes all the
-particles in a particular rigid body.
-</P>
-<P>A 3d rigid body has 6 degrees of freedom (3 translational, 3
+particles in a particular rigid body.</p>
+<p>A 3d rigid body has 6 degrees of freedom (3 translational, 3
 rotational), except for a collection of point particles lying on a
 straight line, which has only 5, e.g a dimer.  A 2d rigid body has 3
-degrees of freedom (2 translational, 1 rotational).
-</P>
-<P>IMPORTANT NOTE: You may wish to explicitly subtract additional
-degrees-of-freedom if you use the <I>force</I> and <I>torque</I> keywords to
+degrees of freedom (2 translational, 1 rotational).</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">You may wish to explicitly subtract additional
+degrees-of-freedom if you use the <em>force</em> and <em>torque</em> keywords to
 eliminate certain motions of one or more rigid bodies.  LAMMPS does
-not do this automatically.
-</P>
-<P>The rigid body contribution to the pressure of the system (virial) is
-also accounted for by this fix.
-</P>
-<HR>
-
-<P>If your simlulation is a hybrid model with a mixture of rigid bodies
+not do this automatically.</p>
+</div>
+<p>The rigid body contribution to the pressure of the system (virial) is
+also accounted for by this fix.</p>
+<hr class="docutils" />
+<p>If your simlulation is a hybrid model with a mixture of rigid bodies
 and non-rigid particles (e.g. solvent) there are several ways these
-rigid fixes can be used in tandem with <A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nh.html">fix
-nvt</A>, <A HREF = "fix_nh.html">fix npt</A>, and <A HREF = "fix_nh.html">fix nph</A>.
-</P>
-<P>If you wish to perform NVE dynamics (no thermostatting or
+rigid fixes can be used in tandem with <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a>, and <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a>.</p>
+<p>If you wish to perform NVE dynamics (no thermostatting or
 barostatting), use fix rigid or fix rigid/nve to integrate the rigid
-bodies, and <A HREF = "fix_nve.html">fix nve</A> to integrate the non-rigid
-particles.
-</P>
-<P>If you wish to perform NVT dynamics (thermostatting, but no
+bodies, and <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> to integrate the non-rigid
+particles.</p>
+<p>If you wish to perform NVT dynamics (thermostatting, but no
 barostatting), you can use fix rigid/nvt for the rigid bodies, and any
-thermostatting fix for the non-rigid particles (<A HREF = "fix_nh.html">fix nvt</A>,
-<A HREF = "fix_langevin.html">fix langevin</A>, <A HREF = "fix_temp_berendsen.html">fix
-temp/berendsen</A>).  You can also use fix rigid
-or fix rigid/nve for the rigid bodies and thermostat them using <A HREF = "fix_langevin.html">fix
-langevin</A> on the group that contains all the
-particles in the rigid bodies.  The net force added by <A HREF = "fix_langevin.html">fix
-langevin</A> to each rigid body effectively thermostats
+thermostatting fix for the non-rigid particles (<a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>,
+<a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>, <a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a>).  You can also use fix rigid
+or fix rigid/nve for the rigid bodies and thermostat them using <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> on the group that contains all the
+particles in the rigid bodies.  The net force added by <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> to each rigid body effectively thermostats
 its translational center-of-mass motion.  Not sure how well it does at
-thermostatting its rotational motion.
-</P>
-<P>If you with to perform NPT or NPH dynamics (barostatting), you cannot
-use both <A HREF = "fix_nh.html">fix npt</A> and fix rigid/npt (or the nph
+thermostatting its rotational motion.</p>
+<p>If you with to perform NPT or NPH dynamics (barostatting), you cannot
+use both <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> and fix rigid/npt (or the nph
 variants).  This is because there can only be one fix which monitors
 the global pressure and changes the simulation box dimensions.  So you
-have 3 choices:
-</P>
-<UL><LI>Use fix rigid/npt for the rigid bodies.  Use the <I>dilate</I> all option
+have 3 choices:</p>
+<ul class="simple">
+<li>Use fix rigid/npt for the rigid bodies.  Use the <em>dilate</em> all option
 so that it will dilate the positions of the non-rigid particles as
-well.  Use <A HREF = "fix_nh.html">fix nvt</A> (or any other thermostat) for the
-non-rigid particles. 
-
-<LI>Use <A HREF = "fix_nh.html">fix npt</A> for the group of non-rigid particles.  Use
-the <I>dilate</I> all option so that it will dilate the center-of-mass
+well.  Use <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> (or any other thermostat) for the
+non-rigid particles.</li>
+<li>Use <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> for the group of non-rigid particles.  Use
+the <em>dilate</em> all option so that it will dilate the center-of-mass
 positions of the rigid bodies as well.  Use fix rigid/nvt for the
-rigid bodies. 
-
-<LI>Use <A HREF = "fix_press_berendsen.html">fix press/berendsen</A> to compute the
+rigid bodies.</li>
+<li>Use <a class="reference internal" href="fix_press_berendsen.html"><em>fix press/berendsen</em></a> to compute the
 pressure and change the box dimensions.  Use fix rigid/nvt for the
-rigid bodies.  Use <A HREF = "fix_nh.thml">fix nvt</A> (or any other thermostat) for
-the non-rigid particles. 
-</UL>
-<P>In all case, the rigid bodies and non-rigid particles both contribute
+rigid bodies.  Use <a class="reference external" href="fix_nh.thml">fix nvt</a> (or any other thermostat) for
+the non-rigid particles.</li>
+</ul>
+<p>In all case, the rigid bodies and non-rigid particles both contribute
 to the global pressure and the box is scaled the same by any of the
-barostatting fixes.
-</P>
-<P>You could even use the 2nd and 3rd options for a non-hybrid simulation
-consisting of only rigid bodies, assuming you give <A HREF = "fix_nh.html">fix
-npt</A> an empty group, though it's an odd thing to do.  The
-barostatting fixes (<A HREF = "fix_nh.html">fix npt</A> and <A HREF = "fix_press_berendsen.html">fix
-press/berensen</A>) will monitor the pressure
+barostatting fixes.</p>
+<p>You could even use the 2nd and 3rd options for a non-hybrid simulation
+consisting of only rigid bodies, assuming you give <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> an empty group, though it&#8217;s an odd thing to do.  The
+barostatting fixes (<a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> and <a class="reference internal" href="fix_press_berendsen.html"><em>fix press/berensen</em></a>) will monitor the pressure
 and change the box dimensions, but not time integrate any particles.
 The integration of the rigid bodies will be performed by fix
-rigid/nvt.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+rigid/nvt.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about the <I>rigid</I> and <I>rigid/small</I> and <I>rigid/nve</I>
-fixes are written to <A HREF = "restart.html">binary restart files</A>.  The
-exception is if the <I>infile</I> or <I>mol</I> keyword is used, in which case
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about the <em>rigid</em> and <em>rigid/small</em> and <em>rigid/nve</em>
+fixes are written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  The
+exception is if the <em>infile</em> or <em>mol</em> keyword is used, in which case
 an auxiliary file is written out with rigid body information each time
-a restart file is written, as explained above for the <I>infile</I>
-keyword.  For style <I>rigid/nvt</I> the state of the Nose/Hoover
-thermostat is written to <A HREF = "restart.html">binary restart files</A>.  See the
-<A HREF = "read_restart.html">read_restart</A> command for info on how to re-specify
+a restart file is written, as explained above for the <em>infile</em>
+keyword.  For style <em>rigid/nvt</em> the state of the Nose/Hoover
+thermostat is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  See the
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for info on how to re-specify
 a fix in an input script that reads a restart file, so that the
-operation of the fix continues in an uninterrupted fashion.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by the
+operation of the fix continues in an uninterrupted fashion.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by the
 rigid/nvt fix to add the energy change induced by the thermostatting
-to the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
-output</A>.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> and <I>press</I> options are 
+to the system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> and <em>press</em> options are
 supported by the rigid/npt and rigid/nph fixes to change the computes used
 to calculate the instantaneous pressure tensor. Note that the rigid/nvt fix
-does not use any external compute to compute instantaneous temperature.
-</P>
-<P>The <I>rigid</I> and <I>rigid/small</I> and <I>rigid/nve</I> fixes compute a global
-scalar which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  The scalar value calculated by
-these fixes is "intensive".  The scalar is the current temperature of
+does not use any external compute to compute instantaneous temperature.</p>
+<p>The <em>rigid</em> and <em>rigid/small</em> and <em>rigid/nve</em> fixes compute a global
+scalar which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar value calculated by
+these fixes is &#8220;intensive&#8221;.  The scalar is the current temperature of
 the collection of rigid bodies.  This is averaged over all rigid
 bodies and their translational and rotational degrees of freedom.  The
 translational energy of a rigid body is 1/2 m v^2, where m = total
 mass of the body and v = the velocity of its center of mass.  The
 rotational energy of a rigid body is 1/2 I w^2, where I = the moment
 of inertia tensor of the body and w = its angular velocity.  Degrees
-of freedom constrained by the <I>force</I> and <I>torque</I> keywords are
-removed from this calculation, but only for the <I>rigid</I> and
-<I>rigid/nve</I> fixes.
-</P>
-<P>The <I>rigid/nvt</I>, <I>rigid/npt</I>, and <I>rigid/nph</I> fixes compute a global
-scalar which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  The scalar value calculated by
-these fixes is "extensive".  The scalar is the cumulative energy
-change due to the thermostatting and barostatting the fix performs.
-</P>
-<P>All of the <I>rigid</I> fixes except <I>rigid/small</I> compute a global array
-of values which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  The number of rows in the
+of freedom constrained by the <em>force</em> and <em>torque</em> keywords are
+removed from this calculation, but only for the <em>rigid</em> and
+<em>rigid/nve</em> fixes.</p>
+<p>The <em>rigid/nvt</em>, <em>rigid/npt</em>, and <em>rigid/nph</em> fixes compute a global
+scalar which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar value calculated by
+these fixes is &#8220;extensive&#8221;.  The scalar is the cumulative energy
+change due to the thermostatting and barostatting the fix performs.</p>
+<p>All of the <em>rigid</em> fixes except <em>rigid/small</em> compute a global array
+of values which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The number of rows in the
 array is equal to the number of rigid bodies.  The number of columns
 is 15.  Thus for each rigid body, 15 values are stored: the xyz coords
 of the center of mass (COM), the xyz components of the COM velocity,
 the xyz components of the force acting on the COM, the xyz components
-of the torque acting on the COM, and the xyz image flags of the COM.
-</P>
-<P>The center of mass (COM) for each body is similar to unwrapped
+of the torque acting on the COM, and the xyz image flags of the COM.</p>
+<p>The center of mass (COM) for each body is similar to unwrapped
 coordinates written to a dump file.  It will always be inside (or
 slightly outside) the simulation box.  The image flags have the same
-meaning as image flags for atom positions (see the "dump" command).
+meaning as image flags for atom positions (see the &#8220;dump&#8221; command).
 This means you can calculate the unwrapped COM by applying the image
 flags to the COM, the same as when unwrapped coordinates are written
-to a dump file.
-</P>
-<P>The force and torque values in the array are not affected by the
-<I>force</I> and <I>torque</I> keywords in the fix rigid command; they reflect
-values before any changes are made by those keywords.
-</P>
-<P>The ordering of the rigid bodies (by row in the array) is as follows.
-For the <I>single</I> keyword there is just one rigid body.  For the
-<I>molecule</I> keyword, the bodies are ordered by ascending molecule ID.
-For the <I>group</I> keyword, the list of group IDs determines the ordering
-of bodies.
-</P>
-<P>The array values calculated by these fixes are "intensive", meaning
-they are independent of the number of atoms in the simulation.
-</P>
-<P>No parameter of these fixes can be used with the <I>start/stop</I> keywords
-of the <A HREF = "run.html">run</A> command.  These fixes are not invoked during
-<A HREF = "minimize.html">energy minimization</A>.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>These fixes are all part of the RIGID package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>Assigning a temperature via the <A HREF = "velocity.html">velocity create</A>
-command to a system with <A HREF = "fix_rigid.html">rigid bodies</A> may not have
+to a dump file.</p>
+<p>The force and torque values in the array are not affected by the
+<em>force</em> and <em>torque</em> keywords in the fix rigid command; they reflect
+values before any changes are made by those keywords.</p>
+<p>The ordering of the rigid bodies (by row in the array) is as follows.
+For the <em>single</em> keyword there is just one rigid body.  For the
+<em>molecule</em> keyword, the bodies are ordered by ascending molecule ID.
+For the <em>group</em> keyword, the list of group IDs determines the ordering
+of bodies.</p>
+<p>The array values calculated by these fixes are &#8220;intensive&#8221;, meaning
+they are independent of the number of atoms in the simulation.</p>
+<p>No parameter of these fixes can be used with the <em>start/stop</em> keywords
+of the <a class="reference internal" href="run.html"><em>run</em></a> command.  These fixes are not invoked during
+<a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>These fixes are all part of the RIGID package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>Assigning a temperature via the <a class="reference internal" href="velocity.html"><em>velocity create</em></a>
+command to a system with <a class="reference internal" href=""><em>rigid bodies</em></a> may not have
 the desired outcome for two reasons.  First, the velocity command can
 be invoked before the rigid-body fix is invoked or initialized and the
 number of adjusted degrees of freedom (DOFs) is known.  Thus it is not
 possible to compute the target temperature correctly.  Second, the
 assigned velocities may be partially canceled when constraints are
 first enforced, leading to a different temperature than desired.  A
-workaround for this is to perform a <A HREF = "run.html">run 0</A> command, which
+workaround for this is to perform a <a class="reference internal" href="run.html"><em>run 0</em></a> command, which
 insures all DOFs are accounted for properly, and then rescale the
 temperature to the desired value before performing a simulation.  For
-example:
-</P>
-<PRE>velocity all create 300.0 12345
+example:</p>
+<div class="highlight-python"><div class="highlight"><pre>velocity all create 300.0 12345
 run 0                             # temperature may not be 300K
-velocity all scale 300.0          # now it should be 
-</PRE>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "delete_bonds.html">delete_bonds</A>, <A HREF = "neigh_modify.html">neigh_modify</A>
-exclude, <A HREF = "fix_shake.html">fix shake</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are force * on on on and torque * on on on,
+velocity all scale 300.0          # now it should be
+</pre></div>
+</div>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a>, <a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a>
+exclude, <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are force * on on on and torque * on on on,
 meaning all rigid bodies are acted on by center-of-mass force and
-torque.  Also Tchain = Pchain = 10, Titer = 1, Torder = 3.
-</P>
-<HR>
+torque.  Also Tchain = Pchain = 10, Titer = 1, Torder = 3.</p>
+<hr class="docutils" />
+<p id="hoover"><strong>(Hoover)</strong> Hoover, Phys Rev A, 31, 1695 (1985).</p>
+<p id="kamberaj"><strong>(Kamberaj)</strong> Kamberaj, Low, Neal, J Chem Phys, 122, 224114 (2005).</p>
+<p id="martyna"><strong>(Martyna)</strong> Martyna, Klein, Tuckerman, J Chem Phys, 97, 2635 (1992);
+Martyna, Tuckerman, Tobias, Klein, Mol Phys, 87, 1117.</p>
+<p id="miller"><strong>(Miller)</strong> Miller, Eleftheriou, Pattnaik, Ndirango, and Newns,
+J Chem Phys, 116, 8649 (2002).</p>
+<p id="zhang"><strong>(Zhang)</strong> Zhang, Glotzer, Nanoletters, 4, 1407-1413 (2004).</p>
+</div>
+</div>
 
-<A NAME = "Hoover"></A>
 
-<P><B>(Hoover)</B> Hoover, Phys Rev A, 31, 1695 (1985).
-</P>
-<A NAME = "Kamberaj"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Kamberaj)</B> Kamberaj, Low, Neal, J Chem Phys, 122, 224114 (2005).
-</P>
-<A NAME = "Martyna"></A>
+  <hr/>
 
-<P><B>(Martyna)</B> Martyna, Klein, Tuckerman, J Chem Phys, 97, 2635 (1992);
-Martyna, Tuckerman, Tobias, Klein, Mol Phys, 87, 1117.
-</P>
-<A NAME = "Miller"></A>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
 
-<P><B>(Miller)</B> Miller, Eleftheriou, Pattnaik, Ndirango, and Newns, 
-J Chem Phys, 116, 8649 (2002).
-</P>
-<A NAME = "Zhang"></A>
+</footer>
 
-<P><B>(Zhang)</B> Zhang, Glotzer, Nanoletters, 4, 1407-1413 (2004).
-</P>
-</HTML>
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
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diff --git a/doc/fix_saed_vtk.html b/doc/fix_saed_vtk.html
index 25b281cb2c..8ed5810c4f 100644
--- a/doc/fix_saed_vtk.html
+++ b/doc/fix_saed_vtk.html
@@ -1,199 +1,354 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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-
-
-<HR>
-
-<H3>fix saed/vtk command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID saed/vtk Nevery Nrepeat Nfreak c_ID attribute args ... keyword args ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>saed/vtk = style name of this fix command 
-
-<LI>Nevery = use input values every this many timesteps 
-
-<LI>Nrepeat = # of times to use input values for calculating averages 
-
-<LI>Nfreq = calculate averages every this many timesteps 
-
-<LI>c_ID = saed compute ID 
-
-<PRE>keyword = <I>file</I> or <I>ave</I> or <I>start</I> or <I>file</I> or <I>overwrite</I>:l
-  <I>ave</I> args = <I>one</I> or <I>running</I> or <I>window M</I>
+      
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+            <a href="Section_commands.html#comm">Commands</a>
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+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-saed-vtk-command">
+<span id="index-0"></span><h1>fix saed/vtk command<a class="headerlink" href="#fix-saed-vtk-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID saed/vtk Nevery Nrepeat Nfreak c_ID attribute args ... keyword args ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>saed/vtk = style name of this fix command</li>
+<li>Nevery = use input values every this many timesteps</li>
+<li>Nrepeat = # of times to use input values for calculating averages</li>
+<li>Nfreq = calculate averages every this many timesteps</li>
+<li>c_ID = saed compute ID</li>
+</ul>
+<pre class="literal-block">
+keyword = <em>file</em> or <em>ave</em> or <em>start</em> or <em>file</em> or <em>overwrite</em>:l
+  <em>ave</em> args = <em>one</em> or <em>running</em> or <em>window M</em>
     one = output a new average value every Nfreq steps
     running = output cumulative average of all previous Nfreq steps
     window M = output average of M most recent Nfreq steps
-  <I>start</I> args = Nstart
+  <em>start</em> args = Nstart
     Nstart = start averaging on this timestep
-  <I>file</I> arg = filename
-    filename = name of file to output time averages to 
-  <I>overwrite</I> arg = none = overwrite output file with only latest output 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>compute 1 all saed 0.0251 Al O Kmax 1.70 Zone 0 0 1 dR_Ewald 0.01 c 0.5 0.5 0.5
-compute 2 all saed 0.0251 Ni Kmax 1.70 Zone 0 0 0 c 0.05 0.05 0.05 manual echo 
-</PRE>
-<PRE>fix saed/vtk 1 1 1 c_1 file Al2O3_001.saed
-fix saed/vtk 1 1 1 c_2 file Ni_000.saed 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Time average computed intensities from <A HREF = "compute_saed.txt">compute_saed</A> and 
-write output to a file in the 3rd generation vtk image data format for 
-visualization directly in parallelized visualization software packages 
-like ParaView and VisIt. Note that if no time averaging is done, this 
-command can be used as a convenient way to simply output diffraction 
-intensities at a single snapshot.
-</P>
-<P>To produce output in the image data vtk format ghost data is added
-outside the <I>Kmax</I> range assigned in the compute saed. The ghost data is 
-assigned a value of -1 and can be removed setting a minimum isovolume 
-of 0 within the vizualiziton software. SAED images can be created by 
-visualizing a spherical slice of the data that is centered at 
-R_Ewald*[h k l]/norm([h k l]), where R_Ewald=1/lambda.
-</P>
-<P>The group specified within this command is ignored. However, note that 
+  <em>file</em> arg = filename
+    filename = name of file to output time averages to
+  <em>overwrite</em> arg = none = overwrite output file with only latest output
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>compute 1 all saed 0.0251 Al O Kmax 1.70 Zone 0 0 1 dR_Ewald 0.01 c 0.5 0.5 0.5
+compute 2 all saed 0.0251 Ni Kmax 1.70 Zone 0 0 0 c 0.05 0.05 0.05 manual echo
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>fix saed/vtk 1 1 1 c_1 file Al2O3_001.saed
+fix saed/vtk 1 1 1 c_2 file Ni_000.saed
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Time average computed intensities from <a class="reference external" href="compute_saed.txt">compute_saed</a> and
+write output to a file in the 3rd generation vtk image data format for
+visualization directly in parallelized visualization software packages
+like ParaView and VisIt. Note that if no time averaging is done, this
+command can be used as a convenient way to simply output diffraction
+intensities at a single snapshot.</p>
+<p>To produce output in the image data vtk format ghost data is added
+outside the <em>Kmax</em> range assigned in the compute saed. The ghost data is
+assigned a value of -1 and can be removed setting a minimum isovolume
+of 0 within the vizualiziton software. SAED images can be created by
+visualizing a spherical slice of the data that is centered at
+R_Ewald*[h k l]/norm([h k l]), where R_Ewald=1/lambda.</p>
+<p>The group specified within this command is ignored. However, note that
 specified values may represent calculations performed by saed computes
-which store their own "group" definitions.
-</P>
-<P>Fix saed/vtk is designed to work only with <A HREF = "compute_saed.txt">compute_saed</A> 
-values, e.g.
-</P>
-<PRE>compute 3 top saed 0.0251 Al O 
-fix saed/vtk 1 1 1 c_3 file Al2O3_001.saed 
-</PRE>
-<HR>
-
-<P>The <I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> arguments specify on what
+which store their own &#8220;group&#8221; definitions.</p>
+<p>Fix saed/vtk is designed to work only with <a class="reference external" href="compute_saed.txt">compute_saed</a>
+values, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>compute 3 top saed 0.0251 Al O
+fix saed/vtk 1 1 1 c_3 file Al2O3_001.saed
+</pre></div>
+</div>
+<hr class="docutils" />
+<p>The <em>Nevery</em>, <em>Nrepeat</em>, and <em>Nfreq</em> arguments specify on what
 timesteps the input values will be used in order to contribute to the
 average.  The final averaged quantities are generated on timesteps
-that are a multiple of <I>Nfreq</I>.  The average is over <I>Nrepeat</I>
+that are a multiple of <em>Nfreq</em>.  The average is over <em>Nrepeat</em>
 quantities, computed in the preceding portion of the simulation every
-<I>Nevery</I> timesteps.  <I>Nfreq</I> must be a multiple of <I>Nevery</I> and
-<I>Nevery</I> must be non-zero even if <I>Nrepeat</I> is 1.  Also, the timesteps
-contributing to the average value cannot overlap, i.e. Nfreq >
-(Nrepeat-1)*Nevery is required.
-</P>
-<P>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
+<em>Nevery</em> timesteps.  <em>Nfreq</em> must be a multiple of <em>Nevery</em> and
+<em>Nevery</em> must be non-zero even if <em>Nrepeat</em> is 1.  Also, the timesteps
+contributing to the average value cannot overlap, i.e. Nfreq &gt;
+(Nrepeat-1)*Nevery is required.</p>
+<p>For example, if Nevery=2, Nrepeat=6, and Nfreq=100, then values on
 timesteps 90,92,94,96,98,100 will be used to compute the final average
 on timestep 100.  Similarly for timesteps 190,192,194,196,198,200 on
 timestep 200, etc.  If Nrepeat=1 and Nfreq = 100, then no time
 averaging is done; values are simply generated on timesteps
-100,200,etc.
-</P>
-<HR>
-
-<P>The output for fix ave/time/saed is a file writen with the 3rd generation
-vtk image data formatting.  The filename assigned by the <I>file</I> keyword is 
-appended with _N.vtk where N is an index (0,1,2...) to account for multiple 
-diffraction intensity outputs.
-</P>
-<P>By default the header contains the following information (with example data):
-</P>
-<PRE># vtk DataFile Version 3.0 c_SAED
+100,200,etc.</p>
+<hr class="docutils" />
+<p>The output for fix ave/time/saed is a file writen with the 3rd generation
+vtk image data formatting.  The filename assigned by the <em>file</em> keyword is
+appended with _N.vtk where N is an index (0,1,2...) to account for multiple
+diffraction intensity outputs.</p>
+<p>By default the header contains the following information (with example data):</p>
+<div class="highlight-python"><div class="highlight"><pre># vtk DataFile Version 3.0 c_SAED
 Image data set
 ASCII
 DATASET STRUCTURED_POINTS
 DIMENSIONS 337 219 209
 ASPECT_RATIO 0.00507953 0.00785161 0.00821458
-ORIGIN -0.853361 -0.855826 -0.854316 
+ORIGIN -0.853361 -0.855826 -0.854316
 POINT_DATA 15424827
 SCALARS intensity float
 LOOKUP_TABLE default
-...data  
-</PRE>
-<P>In this example, kspace is sampled across a 337 x 219 x 209 point mesh
-where the mesh spacing is approximately 0.005, 0.007, and 0.008 
-inv(length) units in the k1, k2, and k3 directions, respectively.  
+...data
+</pre></div>
+</div>
+<p>In this example, kspace is sampled across a 337 x 219 x 209 point mesh
+where the mesh spacing is approximately 0.005, 0.007, and 0.008
+inv(length) units in the k1, k2, and k3 directions, respectively.
 The data is shifted by -0.85, -0.85, -0.85 inv(length) units so that
 the origin will lie at 0, 0, 0.   Here, 15,424,827 kspace points are
-sampled in total.
-</P>
-<HR>
-
-<P>Additional optional keywords also affect the operation of this fix.
-</P>
-<P>The <I>ave</I> keyword determines how the values produced every <I>Nfreq</I>
+sampled in total.</p>
+<hr class="docutils" />
+<p>Additional optional keywords also affect the operation of this fix.</p>
+<p>The <em>ave</em> keyword determines how the values produced every <em>Nfreq</em>
 steps are averaged with values produced on previous steps that were
-multiples of <I>Nfreq</I>, before they are accessed by another output
-command or written to a file.
-</P>
-<P>If the <I>ave</I> setting is <I>one</I>, then the values produced on timesteps
-that are multiples of <I>Nfreq</I> are independent of each other; they are
-output as-is without further averaging.
-</P>
-<P>If the <I>ave</I> setting is <I>running</I>, then the values produced on
-timesteps that are multiples of <I>Nfreq</I> are summed and averaged in a
+multiples of <em>Nfreq</em>, before they are accessed by another output
+command or written to a file.</p>
+<p>If the <em>ave</em> setting is <em>one</em>, then the values produced on timesteps
+that are multiples of <em>Nfreq</em> are independent of each other; they are
+output as-is without further averaging.</p>
+<p>If the <em>ave</em> setting is <em>running</em>, then the values produced on
+timesteps that are multiples of <em>Nfreq</em> are summed and averaged in a
 cumulative sense before being output.  Each output value is thus the
 average of the value produced on that timestep with all preceding
 values.  This running average begins when the fix is defined; it can
-only be restarted by deleting the fix via the <A HREF = "unfix.html">unfix</A>
-command, or by re-defining the fix by re-specifying it.
-</P>
-<P>If the <I>ave</I> setting is <I>window</I>, then the values produced on
-timesteps that are multiples of <I>Nfreq</I> are summed and averaged within
-a moving "window" of time, so that the last M values are used to
+only be restarted by deleting the fix via the <a class="reference internal" href="unfix.html"><em>unfix</em></a>
+command, or by re-defining the fix by re-specifying it.</p>
+<p>If the <em>ave</em> setting is <em>window</em>, then the values produced on
+timesteps that are multiples of <em>Nfreq</em> are summed and averaged within
+a moving &#8220;window&#8221; of time, so that the last M values are used to
 produce the output.  E.g. if M = 3 and Nfreq = 1000, then the output
 on step 10000 will be the average of the individual values on steps
 8000,9000,10000.  Outputs on early steps will average over less than M
-values if they are not available.
-</P>
-<P>The <I>start</I> keyword specifies what timestep averaging will begin on.
+values if they are not available.</p>
+<p>The <em>start</em> keyword specifies what timestep averaging will begin on.
 The default is step 0.  Often input values can be 0.0 at time 0, so
-setting <I>start</I> to a larger value can avoid including a 0.0 in a
-running or windowed average.
-</P>
-<P>The <I>file</I> keyword allows a filename to be specified.  Every <I>Nfreq</I>
-steps, the vector of saed intensity data is written to a new file using 
-the 3rd generation vtk format.  The base of each file is assigned by 
-the <I>file</I> keyword and this string is appended with _N.vtk where N is 
+setting <em>start</em> to a larger value can avoid including a 0.0 in a
+running or windowed average.</p>
+<p>The <em>file</em> keyword allows a filename to be specified.  Every <em>Nfreq</em>
+steps, the vector of saed intensity data is written to a new file using
+the 3rd generation vtk format.  The base of each file is assigned by
+the <em>file</em> keyword and this string is appended with _N.vtk where N is
 an index (0,1,2...) to account for situations with multiple diffraction
-intensity outputs.
-</P>
-<P>The <I>overwrite</I> keyword will continuously overwrite the output file
+intensity outputs.</p>
+<p>The <em>overwrite</em> keyword will continuously overwrite the output file
 with the latest output, so that it only contains one timestep worth of
-output.  This option can only be used with the <I>ave running</I> setting.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
-are relevant to this fix.
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B> 
-</P>
-<P>The attributes for fix_saed_vtk must match the values assigned in the
-associated <A HREF = "compute_saed.html">compute_saed</A> command.
-</P>
-<P><B>Related commands:</B> 
-</P>
-<P><A HREF = "compute_saed.html">compute_saed</A>
-</P>
-<P><B>Default:</B> 
-</P>
-<P>The option defaults are ave = one, start = 0, no file output.
-</P>
-<HR>
+output.  This option can only be used with the <em>ave running</em> setting.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+are relevant to this fix.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>The attributes for fix_saed_vtk must match the values assigned in the
+associated <a class="reference internal" href="compute_saed.html"><em>compute_saed</em></a> command.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_saed.html"><em>compute_saed</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are ave = one, start = 0, no file output.</p>
+<hr class="docutils" />
+<p id="coleman"><strong>(Coleman)</strong> Coleman, Spearot, Capolungo, MSMSE, 21, 055020
+(2013).</p>
+</div>
+</div>
 
-<A NAME = "Coleman"></A>
 
-<P><B>(Coleman)</B> Coleman, Spearot, Capolungo, MSMSE, 21, 055020
-(2013).
-</P>
-</HTML>
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diff --git a/doc/fix_setforce.html b/doc/fix_setforce.html
index da6ffb5d3f..7a91130031 100644
--- a/doc/fix_setforce.html
+++ b/doc/fix_setforce.html
@@ -1,129 +1,293 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix setforce command 
-</H3>
-<H3>fix setforce/cuda command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID setforce fx fy fz keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>setforce = style name of this fix command 
-
-<LI>fx,fy,fz = force component values 
-
-<LI>any of fx,fy,fz can be a variable (see below) 
-
-<LI>zero or more keyword/value pairs may be appended to args 
-
-<LI>keyword = <I>region</I>  
-
-<PRE>  <I>region</I> value = region-ID
-    region-ID = ID of region atoms must be in to have added force 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix freeze indenter setforce 0.0 0.0 0.0
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix setforce command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-setforce-command">
+<span id="index-0"></span><h1>fix setforce command<a class="headerlink" href="#fix-setforce-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-setforce-cuda-command">
+<h1>fix setforce/cuda command<a class="headerlink" href="#fix-setforce-cuda-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID setforce fx fy fz keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>setforce = style name of this fix command</li>
+<li>fx,fy,fz = force component values</li>
+<li>any of fx,fy,fz can be a variable (see below)</li>
+<li>zero or more keyword/value pairs may be appended to args</li>
+<li>keyword = <em>region</em></li>
+</ul>
+<pre class="literal-block">
+<em>region</em> value = region-ID
+    region-ID = ID of region atoms must be in to have added force
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix freeze indenter setforce 0.0 0.0 0.0
 fix 2 edge setforce NULL 0.0 0.0
-fix 2 edge setforce NULL 0.0 v_oscillate 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Set each component of force on each atom in the group to the specified
+fix 2 edge setforce NULL 0.0 v_oscillate
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Set each component of force on each atom in the group to the specified
 values fx,fy,fz.  This erases all previously computed forces on the
 atom, though additional fixes could add new forces.  This command can
 be used to freeze certain atoms in the simulation by zeroing their
 force, either for running dynamics or performing an energy
 minimization.  For dynamics, this assumes their initial velocity is
-also zero.
-</P>
-<P>Any of the fx,fy,fz values can be specified as NULL which means do not
-alter the force component in that dimension.
-</P>
-<P>Any of the 3 quantities defining the force components can be specified
-as an equal-style or atom-style <A HREF = "variable.html">variable</A>, namely <I>fx</I>,
-<I>fy</I>, <I>fz</I>.  If the value is a variable, it should be specified as
+also zero.</p>
+<p>Any of the fx,fy,fz values can be specified as NULL which means do not
+alter the force component in that dimension.</p>
+<p>Any of the 3 quantities defining the force components can be specified
+as an equal-style or atom-style <a class="reference internal" href="variable.html"><em>variable</em></a>, namely <em>fx</em>,
+<em>fy</em>, <em>fz</em>.  If the value is a variable, it should be specified as
 v_name, where name is the variable name.  In this case, the variable
 will be evaluated each timestep, and its value used to determine the
-force component.
-</P>
-<P>Equal-style variables can specify formulas with various mathematical
-functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
+force component.</p>
+<p>Equal-style variables can specify formulas with various mathematical
+functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
 keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent force field.
-</P>
-<P>Atom-style variables can specify the same formulas as equal-style
+time.  Thus it is easy to specify a time-dependent force field.</p>
+<p>Atom-style variables can specify the same formulas as equal-style
 variables but can also include per-atom values, such as atom
 coordinates.  Thus it is easy to specify a spatially-dependent force
-field with optional time-dependence as well.
-</P>
-<P>If the <I>region</I> keyword is used, the atom must also be in the
-specified geometric <A HREF = "region.html">region</A> in order to have force added
-to it.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I> suffix are functionally the same as the
+field with optional time-dependence as well.</p>
+<p>If the <em>region</em> keyword is used, the atom must also be in the
+specified geometric <a class="reference internal" href="region.html"><em>region</em></a> in order to have force added
+to it.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em> suffix are functionally the same as the
 corresponding style without the suffix.  They have been optimized to
 run faster, depending on your available hardware, as discussed in
-<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.  The
+<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.  The
 accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA package.  They are
-only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
-are relevant to this fix.
-</P>
-<P>This fix computes a global 3-vector of forces, which can be accessed
-by various <A HREF = "Section_howto.html#howto_15">output commands</A>.  This is the
+results, except for round-off and precision issues.</p>
+<p>These accelerated styles are part of the USER-CUDA package.  They are
+only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+are relevant to this fix.</p>
+<p>This fix computes a global 3-vector of forces, which can be accessed
+by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  This is the
 total force on the group of atoms before the forces on individual
 atoms are changed by the fix.  The vector values calculated by this
-fix are "extensive".
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.
-</P>
-<P>The forces due to this fix are imposed during an energy minimization,
-invoked by the <A HREF = "minimize.html">minimize</A> command, but you cannot set
+fix are &#8220;extensive&#8221;.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
+<p>The forces due to this fix are imposed during an energy minimization,
+invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command, but you cannot set
 forces to any value besides zero when performing a minimization.  Use
-the <A HREF = "fix_addforce.html">fix addforce</A> command if you want to apply a
-non-zero force to atoms during a minimization.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_addforce.html">fix addforce</A>, <A HREF = "fix_aveforce.html">fix aveforce</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+the <a class="reference internal" href="fix_addforce.html"><em>fix addforce</em></a> command if you want to apply a
+non-zero force to atoms during a minimization.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_addforce.html"><em>fix addforce</em></a>, <a class="reference internal" href="fix_aveforce.html"><em>fix aveforce</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+
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+        var DOCUMENTATION_OPTIONS = {
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+            VERSION:'15 May 2015 version',
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\ No newline at end of file
diff --git a/doc/fix_shake.html b/doc/fix_shake.html
index 9aedcf50ad..bdaea8ba19 100644
--- a/doc/fix_shake.html
+++ b/doc/fix_shake.html
@@ -1,103 +1,210 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+  
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+    
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+    <input type="text" name="q" placeholder="Search docs" />
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+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix shake command 
-</H3>
-<H3>fix shake/cuda command 
-</H3>
-<H3>fix rattle command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID style tol iter N constraint values ... keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>style = shake or rattle = style name of this fix command 
-
-<LI>tol = accuracy tolerance of SHAKE solution 
-
-<LI>iter = max # of iterations in each SHAKE solution 
-
-<LI>N = print SHAKE statistics every this many timesteps (0 = never) 
-
-<LI>one or more constraint/value pairs are appended 
-
-<LI>constraint = <I>b</I> or <I>a</I> or <I>t</I> or <I>m</I> 
-
-<PRE>  <I>b</I> values = one or more bond types
-  <I>a</I> values = one or more angle types
-  <I>t</I> values = one or more atom types
-  <I>m</I> value = one or more mass values 
-</PRE>
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>mol</I> 
-
-<PRE>  <I>mol</I> value = template-ID
-    template-ID = ID of molecule template specified in a separate <A HREF = "molecule.html">molecule</A> command 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 sub shake 0.0001 20 10 b 4 19 a 3 5 2
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix shake command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-shake-command">
+<span id="index-0"></span><h1>fix shake command<a class="headerlink" href="#fix-shake-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-shake-cuda-command">
+<h1>fix shake/cuda command<a class="headerlink" href="#fix-shake-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-rattle-command">
+<h1>fix rattle command<a class="headerlink" href="#fix-rattle-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID style tol iter N constraint values ... keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>style = shake or rattle = style name of this fix command</li>
+<li>tol = accuracy tolerance of SHAKE solution</li>
+<li>iter = max # of iterations in each SHAKE solution</li>
+<li>N = print SHAKE statistics every this many timesteps (0 = never)</li>
+<li>one or more constraint/value pairs are appended</li>
+<li>constraint = <em>b</em> or <em>a</em> or <em>t</em> or <em>m</em></li>
+</ul>
+<pre class="literal-block">
+<em>b</em> values = one or more bond types
+  <em>a</em> values = one or more angle types
+  <em>t</em> values = one or more atom types
+  <em>m</em> value = one or more mass values
+</pre>
+<ul class="simple">
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>mol</em></li>
+</ul>
+<pre class="literal-block">
+<em>mol</em> value = template-ID
+    template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><em>molecule</em></a> command
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 sub shake 0.0001 20 10 b 4 19 a 3 5 2
 fix 1 sub shake 0.0001 20 10 t 5 6 m 1.0 a 31
 fix 1 sub shake 0.0001 20 10 t 5 6 m 1.0 a 31 mol myMol
 fix 1 sub rattle 0.0001 20 10 t 5 6 m 1.0 a 31
-fix 1 sub rattle 0.0001 20 10 t 5 6 m 1.0 a 31 mol myMol 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Apply bond and angle constraints to specified bonds and angles in the
+fix 1 sub rattle 0.0001 20 10 t 5 6 m 1.0 a 31 mol myMol
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Apply bond and angle constraints to specified bonds and angles in the
 simulation by either the SHAKE or RATTLE algorithms.  This typically
-enables a longer timestep.
-</P>
-<P><B>SHAKE vs RATTLE:</B>
-</P>
-<P>The SHAKE algorithm was invented for schemes such as standard Verlet
+enables a longer timestep.</p>
+<p><strong>SHAKE vs RATTLE:</strong></p>
+<p>The SHAKE algorithm was invented for schemes such as standard Verlet
 timesteppnig, where only the coordinates are integrated and the
 velocities are approximated as finite differences to the trajectories
-(<A HREF = "#Ryckaert">Ryckaert et al. (1977)</A>).  If the velocities are
+(<a class="reference internal" href="#ryckaert"><span>Ryckaert et al. (1977)</span></a>).  If the velocities are
 integrated explicitly, as with velocity Verlet which is what LAMMPS
 uses as an integration method, a second set of constraining forces is
 required in order to eliminate velocity components along the bonds
-(<A HREF = "#Andersen">Andersen (1983)</A>).
-</P>
-<P>In order to formulate individual constraints for SHAKE and RATTLE,
+(<a class="reference internal" href="#andersen"><span>Andersen (1983)</span></a>).</p>
+<p>In order to formulate individual constraints for SHAKE and RATTLE,
 focus on a single molecule whose bonds are constrained.  Let Ri and Vi
-be the position and velocity of atom <I>i</I> at time <I>n</I>, for
-<I>i</I>=1,...,<I>N</I>, where <I>N</I> is the number of sites of our reference
-molecule. The distance vector between sites <I>i</I> and <I>j</I> is given by
-</P>
-<CENTER><IMG SRC = "Eqs/fix_rattle_rij.jpg">
-</CENTER>
-<P>The constraints can then be formulated as
-</P>
-<CENTER><IMG SRC = "Eqs/fix_rattle_constraints.jpg">
-</CENTER>
-<P>The SHAKE algorithm satisfies the first condition, i.e. the sites at
-time <I>n+1</I> will have the desired separations Dij immediately after the
+be the position and velocity of atom <em>i</em> at time <em>n</em>, for
+<em>i*=1,...,*N</em>, where <em>N</em> is the number of sites of our reference
+molecule. The distance vector between sites <em>i</em> and <em>j</em> is given by</p>
+<img alt="_images/fix_rattle_rij.jpg" class="align-center" src="_images/fix_rattle_rij.jpg" />
+<p>The constraints can then be formulated as</p>
+<img alt="_images/fix_rattle_constraints.jpg" class="align-center" src="_images/fix_rattle_constraints.jpg" />
+<p>The SHAKE algorithm satisfies the first condition, i.e. the sites at
+time <em>n+1</em> will have the desired separations Dij immediately after the
 coordinates are integrated.  If we also enforce the second condition,
 the velocity components along the bonds will vanish.  RATTLE satisfies
 both conditions.  As implemented in LAMMPS, fix rattle uses fix shake
 for satisfying the coordinate constraints. Therefore the settings and
 optional keywords are the same for both fixes, and all the information
-below about SHAKE is also relevant for RATTLE.
-</P>
-<P><B>SHAKE:</B>
-</P>
-<P>Each timestep the specified bonds and angles are reset to their
+below about SHAKE is also relevant for RATTLE.</p>
+<p><strong>SHAKE:</strong></p>
+<p>Each timestep the specified bonds and angles are reset to their
 equilibrium lengths and angular values via the SHAKE algorithm
-(<A HREF = "#Ryckaert">Ryckaert et al. (1977)</A>).  This is done by applying an
+(<a class="reference internal" href="#ryckaert"><span>Ryckaert et al. (1977)</span></a>).  This is done by applying an
 additional constraint force so that the new positions preserve the
 desired atom separations.  The equations for the additional force are
 solved via an iterative method that typically converges to an accurate
@@ -105,9 +212,8 @@ solution in a few iterations.  The desired tolerance (e.g. 1.0e-4 = 1
 part in 10000) and maximum # of iterations are specified as arguments.
 Setting the N argument will print statistics to the screen and log
 file about regarding the lengths of bonds and angles that are being
-constrained.  Small delta values mean SHAKE is doing a good job.
-</P>
-<P>In LAMMPS, only small clusters of atoms can be constrained.  This is
+constrained.  Small delta values mean SHAKE is doing a good job.</p>
+<p>In LAMMPS, only small clusters of atoms can be constrained.  This is
 so the constraint calculation for a cluster can be performed by a
 single processor, to enable good parallel performance.  A cluster is
 defined as a central atom connected to others in the cluster by
@@ -116,132 +222,167 @@ to be constrained: one central atom bonded to 1 or 2 or 3 atoms, or
 one central atom bonded to 2 others and the angle between the 3 atoms
 also constrained.  This means water molecules or CH2 or CH3 groups may
 be constrained, but not all the C-C backbone bonds of a long polymer
-chain.
-</P>
-<P>The <I>b</I> constraint lists bond types that will be constrained.  The <I>t</I>
+chain.</p>
+<p>The <em>b</em> constraint lists bond types that will be constrained.  The <em>t</em>
 constraint lists atom types.  All bonds connected to an atom of the
-specified type will be constrained.  The <I>m</I> constraint lists atom
+specified type will be constrained.  The <em>m</em> constraint lists atom
 masses.  All bonds connected to atoms of the specified masses will be
 constrained (within a fudge factor of MASSDELTA specified in
-fix_shake.cpp).  The <I>a</I> constraint lists angle types.  If both bonds
+fix_shake.cpp).  The <em>a</em> constraint lists angle types.  If both bonds
 in the angle are constrained then the angle will also be constrained
-if its type is in the list.
-</P>
-<P>For all constraints, a particular bond is only constrained if both
-atoms in the bond are in the group specified with the SHAKE fix.
-</P>
-<P>The degrees-of-freedom removed by SHAKE bonds and angles are accounted
+if its type is in the list.</p>
+<p>For all constraints, a particular bond is only constrained if both
+atoms in the bond are in the group specified with the SHAKE fix.</p>
+<p>The degrees-of-freedom removed by SHAKE bonds and angles are accounted
 for in temperature and pressure computations.  Similarly, the SHAKE
 contribution to the pressure of the system (virial) is also accounted
-for.
-</P>
-<P>IMPORTANT NOTE: This command works by using the current forces on
+for.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">This command works by using the current forces on
 atoms to caculate an additional constraint force which when added will
 leave the atoms in positions that satisfy the SHAKE constraints
 (e.g. bond length) after the next time integration step.  If you
-define fixes (e.g. <A HREF = "fix_efield.html">fix efield</A>) that add additional
+define fixes (e.g. <a class="reference internal" href="fix_efield.html"><em>fix efield</em></a>) that add additional
 force to the atoms after fix shake operates, then this fix will not
 take them into account and the time integration will typically not
 satisfy the SHAKE constraints.  The solution for this is to make sure
 that fix shake is defined in your input script after any other fixes
-which add or change forces (to atoms that fix shake operates on).
-</P>
-<HR>
-
-<P>The <I>mol</I> keyword should be used when other commands, such as <A HREF = "fix_deposit.html">fix
-deposit</A> or <A HREF = "fix_pour.html">fix pour</A>, add molecules
+which add or change forces (to atoms that fix shake operates on).</p>
+</div>
+<hr class="docutils" />
+<p>The <em>mol</em> keyword should be used when other commands, such as <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a> or <a class="reference internal" href="fix_pour.html"><em>fix pour</em></a>, add molecules
 on-the-fly during a simulation, and you wish to contrain the new
-molecules via SHAKE.  You specify a <I>template-ID</I> previously defined
-using the <A HREF = "molecule.html">molecule</A> command, which reads a file that
-defines the molecule.  You must use the same <I>template-ID</I> that the
+molecules via SHAKE.  You specify a <em>template-ID</em> previously defined
+using the <a class="reference internal" href="molecule.html"><em>molecule</em></a> command, which reads a file that
+defines the molecule.  You must use the same <em>template-ID</em> that the
 command adding molecules uses.  The coordinates, atom types, special
 bond restrictions, and SHAKE info can be specified in the molecule
-file.  See the <A HREF = "molecule.html">molecule</A> command for details.  The only
+file.  See the <a class="reference internal" href="molecule.html"><em>molecule</em></a> command for details.  The only
 settings required to be in this file (by this command) are the SHAKE
-info of atoms in the molecule.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I> suffix are functionally the same as the
+info of atoms in the molecule.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em> suffix are functionally the same as the
 corresponding style without the suffix.  They have been optimized to
 run faster, depending on your available hardware, as discussed in
-<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.  The
+<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.  The
 accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA package.  They are
-only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>RATTLE:</B>
-</P>
-<P>The velocity constraints lead to a linear system of equations which
+results, except for round-off and precision issues.</p>
+<p>These accelerated styles are part of the USER-CUDA package.  They are
+only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>RATTLE:</strong></p>
+<p>The velocity constraints lead to a linear system of equations which
 can be solved analytically.  The implementation of the algorithm in
-LAMMPS closely follows (<A HREF = "#Andersen">Andersen (1983)</A>).
-</P>
-<P>IMPORTANT NOTE: The fix rattle command modifies forces and velocities
+LAMMPS closely follows (<a class="reference internal" href="#andersen"><span>Andersen (1983)</span></a>).</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The fix rattle command modifies forces and velocities
 and thus should be defined after all other integration fixes in your
 input script.  If you define other fixes that modify velocities or
 forces after fix rattle operates, then fix rattle will not take them
 into account and the overall time integration will typically not
 satisfy the RATTLE constraints.  You can check whether the constraints
 work correctly by setting the value of RATTLE_DEBUG in
-src/fix_rattle.cpp to 1 and recompiling LAMMPS.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about these fixes is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+src/fix_rattle.cpp to 1 and recompiling LAMMPS.</p>
+</div>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about these fixes is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to these fixes.  No global or per-atom quantities are
-stored by these fixes for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of these fixes
-can be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A>
-command.  These fixes are not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>These fixes are part of the RIGID package.  They are only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>For computational efficiency, there can only be one shake or rattle
-fix defined in a simulation.
-</P>
-<P>If you use a tolerance that is too large or a max-iteration count that
+stored by these fixes for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of these fixes
+can be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a>
+command.  These fixes are not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>These fixes are part of the RIGID package.  They are only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>For computational efficiency, there can only be one shake or rattle
+fix defined in a simulation.</p>
+<p>If you use a tolerance that is too large or a max-iteration count that
 is too small, the constraints will not be enforced very strongly,
 which can lead to poor energy conservation.  You can test for this in
 your system by running a constant NVE simulation with a particular set
-of SHAKE parameters and monitoring the energy versus time.
-</P>
-<P>SHAKE or RATTLE should not be used to contrain an angle at 180 degrees
-(e.g. linear CO2 molecule).  This causes numeric difficulties.
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+of SHAKE parameters and monitoring the energy versus time.</p>
+<p>SHAKE or RATTLE should not be used to contrain an angle at 180 degrees
+(e.g. linear CO2 molecule).  This causes numeric difficulties.</p>
+<p><strong>Related commands:</strong> none</p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="ryckaert"><strong>(Ryckaert)</strong> J.-P. Ryckaert, G. Ciccotti and H. J. C. Berendsen,
+J of Comp Phys, 23, 327-341 (1977).</p>
+<p id="andersen"><strong>(Andersen)</strong> H. Andersen, J of Comp Phys, 52, 24-34 (1983).</p>
+</div>
+</div>
 
-<A NAME = "Ryckaert"></A>
 
-<P><B>(Ryckaert)</B> J.-P. Ryckaert, G. Ciccotti and H. J. C. Berendsen, 
-J of Comp Phys, 23, 327-341 (1977).
-</P>
-<A NAME = "Andersen"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Andersen)</B> H. Andersen, J of Comp Phys, 52, 24-34 (1983).
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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diff --git a/doc/fix_smd.html b/doc/fix_smd.html
index ececffdc41..e6e0335784 100644
--- a/doc/fix_smd.html
+++ b/doc/fix_smd.html
@@ -1,162 +1,324 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix smd command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID smd type values keyword values 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>smd  = style name of this fix command 
-
-<LI>mode = <I>cvel</I> or <I>cfor</I> to select constant velocity or constant force SMD 
-
-<PRE>  <I>cvel</I> values = K vel
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix smd command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-smd-command">
+<span id="index-0"></span><h1>fix smd command<a class="headerlink" href="#fix-smd-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID smd type values keyword values
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>smd  = style name of this fix command</li>
+<li>mode = <em>cvel</em> or <em>cfor</em> to select constant velocity or constant force SMD</li>
+</ul>
+<pre class="literal-block">
+<em>cvel</em> values = K vel
     K = spring constant (force/distance units)
-    vel = velocity of pulling (distance/time units) 
-  <I>cfor</I> values = force
-    force = pulling force (force units) 
-</PRE>
-<LI>keyword = <I>tether</I> or <I>couple</I> 
-
-<PRE>  <I>tether</I> values = x y z R0
+    vel = velocity of pulling (distance/time units)
+  <em>cfor</em> values = force
+    force = pulling force (force units)
+</pre>
+<ul class="simple">
+<li>keyword = <em>tether</em> or <em>couple</em></li>
+</ul>
+<pre class="literal-block">
+<em>tether</em> values = x y z R0
     x,y,z = point to which spring is tethered
     R0 = distance of end of spring from tether point (distance units)
-  <I>couple</I> values = group-ID2 x y z R0
+  <em>couple</em> values = group-ID2 x y z R0
     group-ID2 = 2nd group to couple to fix group with a spring
     x,y,z = direction of spring, automatically computed with 'auto'
-    R0 = distance of end of spring (distance units) 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix  pull    cterm smd cvel 20.0 -0.00005 tether NULL NULL 100.0 0.0
+    R0 = distance of end of spring (distance units)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix  pull    cterm smd cvel 20.0 -0.00005 tether NULL NULL 100.0 0.0
 fix  pull    cterm smd cvel 20.0 -0.0001 tether 25.0 25 25.0 0.0
 fix  stretch cterm smd cvel 20.0  0.0001 couple nterm auto auto auto 0.0
-fix  pull    cterm smd cfor  5.0 tether 25.0 25.0 25.0 0.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This fix implements several options of steered MD (SMD) as reviewed in
-<A HREF = "#Izrailev">(Izrailev)</A>, which allows to induce conformational changes
+fix  pull    cterm smd cfor  5.0 tether 25.0 25.0 25.0 0.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This fix implements several options of steered MD (SMD) as reviewed in
+<span class="xref std std-ref">(Izrailev)</span>, which allows to induce conformational changes
 in systems and to compute the potential of mean force (PMF) along the
-assumed reaction coordinate <A HREF = "#Park">(Park)</A> based on Jarzynski's
-equality <A HREF = "#Jarzynski">(Jarzynski)</A>.  This fix borrows a lot from <A HREF = "fix_spring.html">fix
-spring</A> and <A HREF = "fix_setforce.html">fix setforce</A>.
-</P>
-<P>You can apply a moving spring force to a group of atoms (<I>tether</I>
-style) or between two groups of atoms (<I>couple</I> style).  The spring
-can then be used in either constant velocity (<I>cvel</I>) mode or in
-constant force (<I>cfor</I>) mode to induce transitions in your systems.
-When running in <I>tether</I> style, you may need some way to fix some
-other part of the system (e.g. via <A HREF = "fix_spring_self.html">fix
-spring/self</A>)
-</P>
-<P>The <I>tether</I> style attaches a spring between a point at a distance of
-R0 away from a fixed point <I>x,y,z</I> and the center of mass of the fix
+assumed reaction coordinate <span class="xref std std-ref">(Park)</span> based on Jarzynski&#8217;s
+equality <span class="xref std std-ref">(Jarzynski)</span>.  This fix borrows a lot from <a class="reference internal" href="fix_spring.html"><em>fix spring</em></a> and <a class="reference internal" href="fix_setforce.html"><em>fix setforce</em></a>.</p>
+<p>You can apply a moving spring force to a group of atoms (<em>tether</em>
+style) or between two groups of atoms (<em>couple</em> style).  The spring
+can then be used in either constant velocity (<em>cvel</em>) mode or in
+constant force (<em>cfor</em>) mode to induce transitions in your systems.
+When running in <em>tether</em> style, you may need some way to fix some
+other part of the system (e.g. via <a class="reference internal" href="fix_spring_self.html"><em>fix spring/self</em></a>)</p>
+<p>The <em>tether</em> style attaches a spring between a point at a distance of
+R0 away from a fixed point <em>x,y,z</em> and the center of mass of the fix
 group of atoms.  A restoring force of magnitude K (R - R0) Mi / M is
-applied to each atom in the group where <I>K</I> is the spring constant, Mi
+applied to each atom in the group where <em>K</em> is the spring constant, Mi
 is the mass of the atom, and M is the total mass of all atoms in the
-group.  Note that <I>K</I> thus represents the total force on the group of
-atoms, not a per-atom force.
-</P>
-<P>In <I>cvel</I> mode the distance R is incremented or decremented
+group.  Note that <em>K</em> thus represents the total force on the group of
+atoms, not a per-atom force.</p>
+<p>In <em>cvel</em> mode the distance R is incremented or decremented
 monotonously according to the pulling (or pushing) velocity.
-In <I>cfor</I> mode a constant force is added and the actual distance
-in direction of the spring is recorded.
-</P>
-<P>The <I>couple</I> style links two groups of atoms together.  The first
+In <em>cfor</em> mode a constant force is added and the actual distance
+in direction of the spring is recorded.</p>
+<p>The <em>couple</em> style links two groups of atoms together.  The first
 group is the fix group; the second is specified by group-ID2.  The
 groups are coupled together by a spring that is at equilibrium when
-the two groups are displaced by a vector in direction <I>x,y,z</I> with
+the two groups are displaced by a vector in direction <em>x,y,z</em> with
 respect to each other and at a distance R0 from that displacement.
-Note that <I>x,y,z</I> only provides a direction and will be internally
-normalized. But since it represents the <I>absolute</I> displacement of
+Note that <em>x,y,z</em> only provides a direction and will be internally
+normalized. But since it represents the <em>absolute</em> displacement of
 group-ID2 relative to the fix group, (1,1,0) is a different spring
 than (-1,-1,0).  For each vector component, the displacement can be
-described with the <I>auto</I> parameter. In this case the direction is
+described with the <em>auto</em> parameter. In this case the direction is
 recomputed in every step, which can be useful for steering a local
 process where the whole object undergoes some other change.  When the
 relative positions and distance between the two groups are not in
 equilibrium, the same spring force described above is applied to atoms
-in each of the two groups.
-</P>
-<P>For both the <I>tether</I> and <I>couple</I> styles, any of the x,y,z values can
+in each of the two groups.</p>
+<p>For both the <em>tether</em> and <em>couple</em> styles, any of the x,y,z values can
 be specified as NULL which means do not include that dimension in the
-distance calculation or force application.
-</P>
-<P>For constant velocity pulling (<I>cvel</I> mode), the running integral 
+distance calculation or force application.</p>
+<p>For constant velocity pulling (<em>cvel</em> mode), the running integral
 over the pulling force in direction of the spring is recorded and
-can then later be used to compute the potential of mean force (PMF) 
+can then later be used to compute the potential of mean force (PMF)
 by averaging over multiple independent trajectories along the same
-pulling path.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>The fix stores the direction of the spring, current pulling target
-distance and the running PMF to <A HREF = "restart.html">binary restart files</A>.
-See the <A HREF = "read_restart.html">read_restart</A> command for info on how to
+pulling path.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>The fix stores the direction of the spring, current pulling target
+distance and the running PMF to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.
+See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for info on how to
 re-specify a fix in an input script that reads a restart file, so that
-the operation of the fix continues in an uninterrupted fashion.
-</P>
-<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
-fix.
-</P>
-<P>This fix computes a vector list of 7 quantities, which can be accessed
-by various <A HREF = "Section_howto.html#howto_15">output commands</A>.  The
+the operation of the fix continues in an uninterrupted fashion.</p>
+<p>None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options are relevant to this
+fix.</p>
+<p>This fix computes a vector list of 7 quantities, which can be accessed
+by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The
 quantities in the vector are in this order: the x-, y-, and
 z-component of the pulling force, the total force in direction of the
 pull, the equilibrium distance of the spring, the distance between the
 two reference points, and finally the accumulated PMF (the sum of
-pulling forces times displacement).
-</P>
-<P>The force is the total force on the group of atoms by the spring.  In
-the case of the <I>couple</I> style, it is the force on the fix group
+pulling forces times displacement).</p>
+<p>The force is the total force on the group of atoms by the spring.  In
+the case of the <em>couple</em> style, it is the force on the fix group
 (group-ID) or the negative of the force on the 2nd group (group-ID2).
-The vector values calculated by this fix are "extensive".
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the USER-MISC package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_drag.html">fix drag</A>, <A HREF = "fix_spring.html">fix spring</A>, 
-<A HREF = "fix_spring_self.html">fix spring/self</A>, 
-<A HREF = "fix_spring_rg.html">fix spring/rg</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
-
-<A NAME = "Israilev"></A>
-
-<P><B>(Izrailev)</B> Izrailev, Stepaniants, Isralewitz, Kosztin, Lu, Molnar,
+The vector values calculated by this fix are &#8220;extensive&#8221;.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the USER-MISC package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_drag.html"><em>fix drag</em></a>, <a class="reference internal" href="fix_spring.html"><em>fix spring</em></a>,
+<a class="reference internal" href="fix_spring_self.html"><em>fix spring/self</em></a>,
+<a class="reference internal" href="fix_spring_rg.html"><em>fix spring/rg</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="israilev"><strong>(Izrailev)</strong> Izrailev, Stepaniants, Isralewitz, Kosztin, Lu, Molnar,
 Wriggers, Schulten. Computational Molecular Dynamics: Challenges,
 Methods, Ideas, volume 4 of Lecture Notes in Computational Science and
-Engineering, pp. 39-65. Springer-Verlag, Berlin, 1998.
-</P>
-<P><B>(Park)</B>
-Park, Schulten, J. Chem. Phys. 120 (13), 5946 (2004)
-</P>
-<P><B>(Jarzynski)</B>
-Jarzynski, Phys. Rev. Lett. 78, 2690 (1997)
-</P>
-</HTML>
+Engineering, pp. 39-65. Springer-Verlag, Berlin, 1998.</p>
+<p><strong>(Park)</strong>
+Park, Schulten, J. Chem. Phys. 120 (13), 5946 (2004)</p>
+<p><strong>(Jarzynski)</strong>
+Jarzynski, Phys. Rev. Lett. 78, 2690 (1997)</p>
+</div>
+</div>
+
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+++ b/doc/fix_spring.html
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-
-
-<HR>
-
-<H3>fix spring command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID spring keyword values 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>spring = style name of this fix command 
-
-<LI>keyword = <I>tether</I> or <I>couple</I> 
-
-<PRE>  <I>tether</I> values = K x y z R0
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+  <ul class="wy-breadcrumbs">
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+      
+    <li>fix spring command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
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+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-spring-command">
+<span id="index-0"></span><h1>fix spring command<a class="headerlink" href="#fix-spring-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID spring keyword values
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>spring = style name of this fix command</li>
+<li>keyword = <em>tether</em> or <em>couple</em></li>
+</ul>
+<pre class="literal-block">
+<em>tether</em> values = K x y z R0
     K = spring constant (force/distance units)
     x,y,z = point to which spring is tethered
     R0 = equilibrium distance from tether point (distance units)
-  <I>couple</I> values = group-ID2 K x y z R0
+  <em>couple</em> values = group-ID2 K x y z R0
     group-ID2 = 2nd group to couple to fix group with a spring
     K = spring constant (force/distance units)
     x,y,z = direction of spring
-    R0 = equilibrium distance of spring (distance units) 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix pull ligand spring tether 50.0 0.0 0.0 0.0 0.0
+    R0 = equilibrium distance of spring (distance units)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix pull ligand spring tether 50.0 0.0 0.0 0.0 0.0
 fix pull ligand spring tether 50.0 0.0 0.0 0.0 5.0
 fix pull ligand spring tether 50.0 NULL NULL 2.0 3.0
 fix 5 bilayer1 spring couple bilayer2 100.0 NULL NULL 10.0 0.0
 fix longitudinal pore spring couple ion 100.0 NULL NULL -20.0 0.0
-fix radial pore spring couple ion 100.0 0.0 0.0 NULL 5.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Apply a spring force to a group of atoms or between two groups of
+fix radial pore spring couple ion 100.0 0.0 0.0 NULL 5.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Apply a spring force to a group of atoms or between two groups of
 atoms.  This is useful for applying an umbrella force to a small
 molecule or lightly tethering a large group of atoms (e.g. all the
 solvent or a large molecule) to the center of the simulation box so
-that it doesn't wander away over the course of a long simulation.  It
+that it doesn&#8217;t wander away over the course of a long simulation.  It
 can also be used to hold the centers of mass of two groups of atoms at
-a given distance or orientation with respect to each other.
-</P>
-<P>The <I>tether</I> style attaches a spring between a fixed point <I>x,y,z</I> and
+a given distance or orientation with respect to each other.</p>
+<p>The <em>tether</em> style attaches a spring between a fixed point <em>x,y,z</em> and
 the center of mass of the fix group of atoms.  The equilibrium
 position of the spring is R0.  At each timestep the distance R from
 the center of mass of the group of atoms to the tethering point is
 computed, taking account of wrap-around in a periodic simulation box.
 A restoring force of magnitude K (R - R0) Mi / M is applied to each
-atom in the group where <I>K</I> is the spring constant, Mi is the mass of
+atom in the group where <em>K</em> is the spring constant, Mi is the mass of
 the atom, and M is the total mass of all atoms in the group.  Note
-that <I>K</I> thus represents the total force on the group of atoms, not a
-per-atom force.
-</P>
-<P>The <I>couple</I> style links two groups of atoms together.  The first
+that <em>K</em> thus represents the total force on the group of atoms, not a
+per-atom force.</p>
+<p>The <em>couple</em> style links two groups of atoms together.  The first
 group is the fix group; the second is specified by group-ID2.  The
 groups are coupled together by a spring that is at equilibrium when
-the two groups are displaced by a vector <I>x,y,z</I> with respect to each
-other and at a distance R0 from that displacement.  Note that <I>x,y,z</I>
+the two groups are displaced by a vector <em>x,y,z</em> with respect to each
+other and at a distance R0 from that displacement.  Note that <em>x,y,z</em>
 is the equilibrium displacement of group-ID2 relative to the fix
 group.  Thus (1,1,0) is a different spring than (-1,-1,0).  When the
 relative positions and distance between the two groups are not in
 equilibrium, the same spring force described above is applied to atoms
-in each of the two groups.
-</P>
-<P>For both the <I>tether</I> and <I>couple</I> styles, any of the x,y,z values can
+in each of the two groups.</p>
+<p>For both the <em>tether</em> and <em>couple</em> styles, any of the x,y,z values can
 be specified as NULL which means do not include that dimension in the
-distance calculation or force application.
-</P>
-<P>The first example above pulls the ligand towards the point (0,0,0).
+distance calculation or force application.</p>
+<p>The first example above pulls the ligand towards the point (0,0,0).
 The second example holds the ligand near the surface of a sphere of
 radius 5 around the point (0,0,0).  The third example holds the ligand
-a distance 3 away from the z=2 plane (on either side).
-</P>
-<P>The fourth example holds 2 bilayers a distance 10 apart in z.  For the
+a distance 3 away from the z=2 plane (on either side).</p>
+<p>The fourth example holds 2 bilayers a distance 10 apart in z.  For the
 last two examples, imagine a pore (a slab of atoms with a cylindrical
 hole cut out) oriented with the pore axis along z, and an ion moving
 within the pore.  The fifth example holds the ion a distance of -20
 below the z = 0 center plane of the pore (umbrella sampling).  The
 last example holds the ion a distance 5 away from the pore axis
-(assuming the center-of-mass of the pore in x,y is the pore axis).
-</P>
-<P>IMPORTANT NOTE: The center of mass of a group of atoms is calculated
-in "unwrapped" coordinates using atom image flags, which means that
-the group can straddle a periodic boundary.  See the <A HREF = "dump.html">dump</A>
+(assuming the center-of-mass of the pore in x,y is the pore axis).</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The center of mass of a group of atoms is calculated
+in &#8220;unwrapped&#8221; coordinates using atom image flags, which means that
+the group can straddle a periodic boundary.  See the <a class="reference internal" href="dump.html"><em>dump</em></a>
 doc page for a discussion of unwrapped coordinates.  It also means
 that a spring connecting two groups or a group and the tether point
 can cross a periodic boundary and its length be calculated correctly.
 One exception is for rigid bodies, which should not be used with the
 fix spring command, if the rigid body will cross a periodic boundary.
 This is because image flags for rigid bodies are used in a different
-way, as explained on the <A HREF = "fix_rigid.html">fix rigid</A> doc page.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>. 
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
-fix to add the energy stored in the spring to the system's potential
-energy as part of <A HREF = "thermo_style.html">thermodynamic output</A>.
-</P>
-<P>This fix computes a global scalar which can be accessed by various
-<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
-spring energy = 0.5 * K * r^2.
-</P>
-<P>This fix also computes global 4-vector which can be accessed by
-various <A HREF = "Section_howto.html#howto_15">output commands</A>.  The first 3
+way, as explained on the <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> doc page.</p>
+</div>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
+fix to add the energy stored in the spring to the system&#8217;s potential
+energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
+<p>This fix computes a global scalar which can be accessed by various
+<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
+spring energy = 0.5 * K * r^2.</p>
+<p>This fix also computes global 4-vector which can be accessed by
+various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The first 3
 quantities in the vector are xyz components of the total force added
-to the group of atoms by the spring.  In the case of the <I>couple</I>
+to the group of atoms by the spring.  In the case of the <em>couple</em>
 style, it is the force on the fix group (group-ID) or the negative of
 the force on the 2nd group (group-ID2).  The 4th quantity in the
 vector is the magnitude of the force added by the spring, as a
-positive value if (r-R0) > 0 and a negative value if (r-R0) < 0.  This
+positive value if (r-R0) &gt; 0 and a negative value if (r-R0) &lt; 0.  This
 sign convention can be useful when using the spring force to compute a
-potential of mean force (PMF).
-</P>
-<P>The scalar and vector values calculated by this fix are "extensive".
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.
-</P>
-<P>The forces due to this fix are imposed during an energy minimization,
-invoked by the <A HREF = "minimize.html">minimize</A> command.
-</P>
-<P>IMPORTANT NOTE: If you want the spring energy to be included in the
+potential of mean force (PMF).</p>
+<p>The scalar and vector values calculated by this fix are &#8220;extensive&#8221;.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
+<p>The forces due to this fix are imposed during an energy minimization,
+invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you want the spring energy to be included in the
 total potential energy of the system (the quantity being minimized),
-you MUST enable the <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option for
-this fix.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_drag.html">fix drag</A>, <A HREF = "fix_spring_self.html">fix spring/self</A>, 
-<A HREF = "fix_spring_rg.html">fix spring/rg</A>, <A HREF = "fix_smd.html">fix smd</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+you MUST enable the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option for
+this fix.</p>
+</div>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_drag.html"><em>fix drag</em></a>, <a class="reference internal" href="fix_spring_self.html"><em>fix spring/self</em></a>,
+<a class="reference internal" href="fix_spring_rg.html"><em>fix spring/rg</em></a>, <a class="reference internal" href="fix_smd.html"><em>fix smd</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
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\ No newline at end of file
diff --git a/doc/fix_spring_rg.html b/doc/fix_spring_rg.html
index 535e088be6..61b0244c11 100644
--- a/doc/fix_spring_rg.html
+++ b/doc/fix_spring_rg.html
@@ -1,72 +1,253 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-
-
-<HR>
-
-<H3>fix spring/rg command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID spring/rg K RG0 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>spring/rg = style name of this fix command
-<LI>K = harmonic force constant (force/distance units)
-<LI>RG0 = target radius of gyration to constrain to (distance units) 
-</UL>
-<PRE>  if RG0 = NULL, use the current RG as the target value 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 protein spring/rg 5.0 10.0
-fix 2 micelle spring/rg 5.0 NULL 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Apply a harmonic restraining force to atoms in the group to affect
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+      
+    <li>fix spring/rg command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-spring-rg-command">
+<span id="index-0"></span><h1>fix spring/rg command<a class="headerlink" href="#fix-spring-rg-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID spring/rg K RG0
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>spring/rg = style name of this fix command</li>
+<li>K = harmonic force constant (force/distance units)</li>
+<li>RG0 = target radius of gyration to constrain to (distance units)</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>if RG0 = NULL, use the current RG as the target value
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 protein spring/rg 5.0 10.0
+fix 2 micelle spring/rg 5.0 NULL
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Apply a harmonic restraining force to atoms in the group to affect
 their central moment about the center of mass (radius of gyration).
 This fix is useful to encourage a protein or polymer to fold/unfold
 and also when sampling along the radius of gyration as a reaction
-coordinate (i.e. for protein folding).
-</P>
-<P>The radius of gyration is defined as RG in the first formula.  The
+coordinate (i.e. for protein folding).</p>
+<p>The radius of gyration is defined as RG in the first formula.  The
 energy of the constraint and associated force on each atom is given by
 the second and third formulas, when the group is at a different RG
-than the target value RG0.
-</P>
-<CENTER><IMG SRC = "Eqs/fix_spring_rg.jpg">
-</CENTER>
-<P>The (xi - center-of-mass) term is computed taking into account
+than the target value RG0.</p>
+<img alt="_images/fix_spring_rg.jpg" class="align-center" src="_images/fix_spring_rg.jpg" />
+<p>The (xi - center-of-mass) term is computed taking into account
 periodic boundary conditions, m_i is the mass of the atom, and M is
 the mass of the entire group.  Note that K is thus a force constant
-for the aggregate force on the group of atoms, not a per-atom force.
-</P>
-<P>If RG0 is specified as NULL, then the RG of the group is computed at
-the time the fix is specified, and that value is used as the target.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+for the aggregate force on the group of atoms, not a per-atom force.</p>
+<p>If RG0 is specified as NULL, then the RG of the group is computed at
+the time the fix is specified, and that value is used as the target.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_spring.html">fix spring</A>, <A HREF = "fix_spring_self.html">fix spring/self</A>
-<A HREF = "fix_drag.html">fix drag</A>, <A HREF = "fix_smd.html">fix smd</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
+This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_spring.html"><em>fix spring</em></a>, <a class="reference internal" href="fix_spring_self.html"><em>fix spring/self</em></a>
+<a class="reference internal" href="fix_drag.html"><em>fix drag</em></a>, <a class="reference internal" href="fix_smd.html"><em>fix smd</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
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diff --git a/doc/fix_spring_self.html b/doc/fix_spring_self.html
index 7665abdddf..d3ee397f21 100644
--- a/doc/fix_spring_self.html
+++ b/doc/fix_spring_self.html
@@ -1,84 +1,266 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>fix spring/self command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID spring/self K dir 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>spring/self = style name of this fix command
-<LI>K = spring constant (force/distance units)
-<LI>dir = xyz, xy, xz, yz, x, y, or z (optional, default: xyz) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix tether boundary-atoms spring/self 10.0
-fix zrest  move spring/self 10.0 z 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Apply a spring force independently to each atom in the group to tether
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix spring/self command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-spring-self-command">
+<span id="index-0"></span><h1>fix spring/self command<a class="headerlink" href="#fix-spring-self-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID spring/self K dir
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>spring/self = style name of this fix command</li>
+<li>K = spring constant (force/distance units)</li>
+<li>dir = xyz, xy, xz, yz, x, y, or z (optional, default: xyz)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix tether boundary-atoms spring/self 10.0
+fix zrest  move spring/self 10.0 z
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Apply a spring force independently to each atom in the group to tether
 it to its initial position.  The initial position for each atom is its
 location at the time the fix command was issued.  At each timestep,
 the magnitude of the force on each atom is -Kr, where r is the
 displacement of the atom from its current position to its initial
 position.  The distance r correctly takes into account any crossings
 of periodic boundary by the atom since it was in its intitial
-position.
-</P>
-<P>With the (optional) dir flag, one can select in which direction the
+position.</p>
+<p>With the (optional) dir flag, one can select in which direction the
 spring force is applied. By default, the restraint is applied in all
 directions, but it can be limited to the xy-, xz-, yz-plane and the
 x-, y-, or z-direction, thus restraining the atoms to a line or a
-plane, respectively.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>This fix writes the original coordinates of tethered atoms to <A HREF = "restart.html">binary
-restart files</A>, so that the spring effect will be the
+plane, respectively.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>This fix writes the original coordinates of tethered atoms to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so that the spring effect will be the
 same in a restarted simulation.  See the
-<A HREF = "read_restart.html">read_restart</A> command for info on how to re-specify
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for info on how to re-specify
 a fix in an input script that reads a restart file, so that the
-operation of the fix continues in an uninterrupted fashion.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
-fix to add the energy stored in the per-atom springs to the system's
-potential energy as part of <A HREF = "thermo_style.html">thermodynamic output</A>.
-</P>
-<P>This fix computes a global scalar which can be accessed by various
-<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is an
+operation of the fix continues in an uninterrupted fashion.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
+fix to add the energy stored in the per-atom springs to the system&#8217;s
+potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
+<p>This fix computes a global scalar which can be accessed by various
+<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is an
 energy which is the sum of the spring energy for each atom, where the
 per-atom energy is 0.5 * K * r^2.  The scalar value calculated by this
-fix is "extensive".
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.
-</P>
-<P>The forces due to this fix are imposed during an energy minimization,
-invoked by the <A HREF = "minimize.html">minimize</A> command.
-</P>
-<P>IMPORTANT NOTE: If you want the per-atom spring energy to be included
+fix is &#8220;extensive&#8221;.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
+<p>The forces due to this fix are imposed during an energy minimization,
+invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you want the per-atom spring energy to be included
 in the total potential energy of the system (the quantity being
-minimized), you MUST enable the <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I>
-option for this fix.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_drag.html">fix drag</A>, <A HREF = "fix_spring.html">fix spring</A>, 
-<A HREF = "fix_smd.html">fix smd</A>, <A HREF = "fix_spring_rg.html">fix spring/rg</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+minimized), you MUST enable the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em>
+option for this fix.</p>
+</div>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_drag.html"><em>fix drag</em></a>, <a class="reference internal" href="fix_spring.html"><em>fix spring</em></a>,
+<a class="reference internal" href="fix_smd.html"><em>fix smd</em></a>, <a class="reference internal" href="fix_spring_rg.html"><em>fix spring/rg</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
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\ No newline at end of file
diff --git a/doc/fix_srd.html b/doc/fix_srd.html
index 9c87160d74..b2408e6ae1 100644
--- a/doc/fix_srd.html
+++ b/doc/fix_srd.html
@@ -1,69 +1,186 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-<HR>
-
-<H3>fix srd command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID srd N groupbig-ID Tsrd hgrid seed keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>srd = style name of this fix command
-<LI>N = reset SRD particle velocities every this many timesteps
-<LI>groupbig-ID = ID of group of large particles that SRDs interact with
-<LI>Tsrd = temperature of SRD particles (temperature units)
-<LI>hgrid = grid spacing for SRD grouping (distance units)
-<LI>seed = random # seed (positive integer) 
-</UL>
-<UL><LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>lamda</I> or <I>collision</I> or <I>overlap</I> or <I>inside</I> or <I>exact</I> or <I>radius</I> or <I>bounce</I> or <I>search</I> or <I>cubic</I> or <I>shift</I> or <I>tstat</I> or <I>rescale</I> 
-
-<PRE>  <I>lamda</I> value = mean free path of SRD particles (distance units)
-  <I>collision</I> value = <I>noslip</I> or <I>slip</I> = collision model
-  <I>overlap</I> value = <I>yes</I> or <I>no</I> = whether big particles may overlap
-  <I>inside</I> value = <I>error</I> or <I>warn</I> or <I>ignore</I> = how SRD particles which end up inside a big particle are treated
-  <I>exact</I> value = <I>yes</I> or <I>no</I>
-  <I>radius</I> value = rfactor = scale collision radius by this factor
-  <I>bounce</I> value = Nbounce = max # of collisions an SRD particle can undergo in one timestep
-  <I>search</I> value = sgrid = grid spacing for collision partner searching (distance units)
-  <I>cubic</I> values = style tolerance
-    style = <I>error</I> or <I>warn</I>
-    tolerance = fractional difference allowed (0 <= tol <= 1)
-  <I>shift</I> values = flag shiftseed
-    flag = <I>yes</I> or <I>no</I> or <I>possible</I> = SRD bin shifting for better statistics
-      <I>yes</I> = perform bin shifting each time SRD velocities are rescaled
-      <I>no</I> = no shifting
-      <I>possible</I> = shift depending on mean free path and bin size
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix srd command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-srd-command">
+<span id="index-0"></span><h1>fix srd command<a class="headerlink" href="#fix-srd-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID srd N groupbig-ID Tsrd hgrid seed keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>srd = style name of this fix command</li>
+<li>N = reset SRD particle velocities every this many timesteps</li>
+<li>groupbig-ID = ID of group of large particles that SRDs interact with</li>
+<li>Tsrd = temperature of SRD particles (temperature units)</li>
+<li>hgrid = grid spacing for SRD grouping (distance units)</li>
+<li>seed = random # seed (positive integer)</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>lamda</em> or <em>collision</em> or <em>overlap</em> or <em>inside</em> or <em>exact</em> or <em>radius</em> or <em>bounce</em> or <em>search</em> or <em>cubic</em> or <em>shift</em> or <em>tstat</em> or <em>rescale</em></li>
+</ul>
+<pre class="literal-block">
+<em>lamda</em> value = mean free path of SRD particles (distance units)
+  <em>collision</em> value = <em>noslip</em> or <em>slip</em> = collision model
+  <em>overlap</em> value = <em>yes</em> or <em>no</em> = whether big particles may overlap
+  <em>inside</em> value = <em>error</em> or <em>warn</em> or <em>ignore</em> = how SRD particles which end up inside a big particle are treated
+  <em>exact</em> value = <em>yes</em> or <em>no</em>
+  <em>radius</em> value = rfactor = scale collision radius by this factor
+  <em>bounce</em> value = Nbounce = max # of collisions an SRD particle can undergo in one timestep
+  <em>search</em> value = sgrid = grid spacing for collision partner searching (distance units)
+  <em>cubic</em> values = style tolerance
+    style = <em>error</em> or <em>warn</em>
+    tolerance = fractional difference allowed (0 &lt;= tol &lt;= 1)
+  <em>shift</em> values = flag shiftseed
+    flag = <em>yes</em> or <em>no</em> or <em>possible</em> = SRD bin shifting for better statistics
+      <em>yes</em> = perform bin shifting each time SRD velocities are rescaled
+      <em>no</em> = no shifting
+      <em>possible</em> = shift depending on mean free path and bin size
     shiftseed = random # seed (positive integer)
-  <I>tstat</I> value = <I>yes</I> or <I>no</I> = thermostat SRD particles or not
-  <I>rescale</I> value = <I>yes</I> or <I>no</I> or <I>rotate</I> or <I>collide</I> = rescaling of SRD velocities
-    <I>yes</I> = rescale during velocity rotation and collisions
-    <I>no</I> = no rescaling
-    <I>rotate</I> = rescale during velocity rotation, but not collisions
-    <I>collide</I> = rescale during collisions, but not velocity rotation 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 srd srd 10 big 1.0 0.25 482984
-fix 1 srd srd 10 big 0.5 0.25 482984 collision slip search 0.5 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Treat a group of partilces as stochastic rotation dynamics (SRD)
+  <em>tstat</em> value = <em>yes</em> or <em>no</em> = thermostat SRD particles or not
+  <em>rescale</em> value = <em>yes</em> or <em>no</em> or <em>rotate</em> or <em>collide</em> = rescaling of SRD velocities
+    <em>yes</em> = rescale during velocity rotation and collisions
+    <em>no</em> = no rescaling
+    <em>rotate</em> = rescale during velocity rotation, but not collisions
+    <em>collide</em> = rescale during collisions, but not velocity rotation
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 srd srd 10 big 1.0 0.25 482984
+fix 1 srd srd 10 big 0.5 0.25 482984 collision slip search 0.5
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Treat a group of partilces as stochastic rotation dynamics (SRD)
 particles that serve as a background solvent when interacting with big
 (colloidal) particles in groupbig-ID.  The SRD formalism is described
-in <A HREF = "#Hecht">(Hecht)</A>.  The key idea behind using SRD particles as a
+in <a class="reference internal" href="#hecht"><span>(Hecht)</span></a>.  The key idea behind using SRD particles as a
 cheap coarse-grained solvent is that SRD particles do not interact
 with each other, but only with the solute particles, which in LAMMPS
 can be spheroids, ellipsoids, or line segments, or triangles, or rigid
@@ -73,185 +190,159 @@ imbue the SRD particles with fluid-like properties, including an
 effective viscosity.  Thus simulations with large solute particles can
 be run more quickly, to measure solute propoerties like diffusivity
 and viscosity in a background fluid.  The usual LAMMPS fixes for such
-simulations, such as <A HREF = "fix_deform.html">fix deform</A>, <A HREF = "fix_viscosity.html">fix
-viscosity</A>, and <A HREF = "fix_nvt_sllod.html">fix nvt/sllod</A>,
-can be used in conjunction with the SRD model.
-</P>
-<P>For more details on how the SRD model is implemented in LAMMPS, <A HREF = "#Petersen">this
-paper</A> describes the implementation and usage of pure SRD
-fluids.  <A HREF = "#Lechman">This paper</A>, which is nearly complete, describes
+simulations, such as <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a>, <a class="reference internal" href="fix_viscosity.html"><em>fix viscosity</em></a>, and <a class="reference internal" href="fix_nvt_sllod.html"><em>fix nvt/sllod</em></a>,
+can be used in conjunction with the SRD model.</p>
+<p>For more details on how the SRD model is implemented in LAMMPS, <a class="reference internal" href="kspace_style.html#petersen"><span>this paper</span></a> describes the implementation and usage of pure SRD
+fluids.  <a class="reference internal" href="#lechman"><span>This paper</span></a>, which is nearly complete, describes
 the implementation and usage of mixture systems (solute particles in
 an SRD fluid).  See the examples/srd directory for sample input
-scripts using SRD particles in both settings.
-</P>
-<P>This fix does 2 things:
-</P>
-<P>(1) It advects the SRD particles, performing collisions between SRD
+scripts using SRD particles in both settings.</p>
+<p>This fix does 2 things:</p>
+<p>(1) It advects the SRD particles, performing collisions between SRD
 and big particles or walls every timestep, imparting force and torque
 to the big particles.  Collisions also change the position and
-velocity of SRD particles.
-</P>
-<P>(2) It resets the velocity distribution of SRD particles via random
-rotations every N timesteps.
-</P>
-<P>SRD particles have a mass, temperature, characteristic timestep
+velocity of SRD particles.</p>
+<p>(2) It resets the velocity distribution of SRD particles via random
+rotations every N timesteps.</p>
+<p>SRD particles have a mass, temperature, characteristic timestep
 dt_SRD, and mean free path between collisions (lamda).  The
-fundamental equation relating these 4 quantities is
-</P>
-<PRE>lamda = dt_SRD * sqrt(Kboltz * Tsrd / mass) 
-</PRE>
-<P>The mass of SRD particles is set by the <A HREF = "mass.html">mass</A> command
+fundamental equation relating these 4 quantities is</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">lamda</span> <span class="o">=</span> <span class="n">dt_SRD</span> <span class="o">*</span> <span class="n">sqrt</span><span class="p">(</span><span class="n">Kboltz</span> <span class="o">*</span> <span class="n">Tsrd</span> <span class="o">/</span> <span class="n">mass</span><span class="p">)</span>
+</pre></div>
+</div>
+<p>The mass of SRD particles is set by the <a class="reference internal" href="mass.html"><em>mass</em></a> command
 elsewhere in the input script.  The SRD timestep dt_SRD is N times the
-step dt defined by the <A HREF = "timestep.html">timestep</A> command.  Big
-particles move in the normal way via a time integration <A HREF = "fix.html">fix</A>
+step dt defined by the <a class="reference internal" href="timestep.html"><em>timestep</em></a> command.  Big
+particles move in the normal way via a time integration <a class="reference internal" href="fix.html"><em>fix</em></a>
 with a short timestep dt.  SRD particles advect with a large timestep
-dt_SRD >= dt.
-</P>
-<P>If the <I>lamda</I> keyword is not specified, the the SRD temperature
-<I>Tsrd</I> is used in the above formula to compute lamda.  If the <I>lamda</I>
-keyword is specified, then the <I>Tsrd</I> setting is ignored and the above
-equation is used to compute the SRD temperature.
-</P>
-<P>The characteristic length scale for the SRD fluid is set by <I>hgrid</I>
+dt_SRD &gt;= dt.</p>
+<p>If the <em>lamda</em> keyword is not specified, the the SRD temperature
+<em>Tsrd</em> is used in the above formula to compute lamda.  If the <em>lamda</em>
+keyword is specified, then the <em>Tsrd</em> setting is ignored and the above
+equation is used to compute the SRD temperature.</p>
+<p>The characteristic length scale for the SRD fluid is set by <em>hgrid</em>
 which is used to bin SRD particles for purposes of resetting their
 velocities.  Normally hgrid is set to be 1/4 of the big particle
 diameter or smaller, to adequately resolve fluid properties around the
-big particles.
-</P>
-<P>Lamda cannot be smaller than 0.6 * hgrid, else an error is generated
-(unless the <I>shift</I> keyword is used, see below).  The velocities of
+big particles.</p>
+<p>Lamda cannot be smaller than 0.6 * hgrid, else an error is generated
+(unless the <em>shift</em> keyword is used, see below).  The velocities of
 SRD particles are bounded by Vmax, which is set so that an SRD
 particle will not advect further than Dmax = 4*lamda in dt_SRD.  This
 means that roughly speaking, Dmax should not be larger than a big
 particle diameter, else SRDs may pass thru big particles without
-colliding.  A warning is generated if this is the case.
-</P>
-<P>Collisions between SRD particles and big particles or walls are
+colliding.  A warning is generated if this is the case.</p>
+<p>Collisions between SRD particles and big particles or walls are
 modeled as a lightweight SRD point particle hitting a heavy big
 particle of given diameter or a wall at a point on its surface and
 bouncing off with a new velocity.  The collision changes the momentum
 of the SRD particle.  It imparts a force and torque to the big
 particle.  It imparts a force to a wall.  Static or moving SRD walls
-are setup via the <A HREF = "fix_wall_srd.html">fix wall/srd</A> command.  For the
+are setup via the <a class="reference internal" href="fix_wall_srd.html"><em>fix wall/srd</em></a> command.  For the
 remainder of this doc page, a collision of an SRD particle with a wall
 can be viewed as a collision with a big particle of infinite radius
-and mass.
-</P>
-<P>The <I>collision</I> keyword sets the style of collisions.  The <I>slip</I>
+and mass.</p>
+<p>The <em>collision</em> keyword sets the style of collisions.  The <em>slip</em>
 style means that the tangential component of the SRD particle momentum
 is preserved.  Thus a force is imparted to a big particle, but no
 torque.  The normal component of the new SRD velocity is sampled from
-a Gaussian distribution at temperature <I>Tsrd</I>.
-</P>
-<P>For the <I>noslip</I> style, both the normal and tangential components of
+a Gaussian distribution at temperature <em>Tsrd</em>.</p>
+<p>For the <em>noslip</em> style, both the normal and tangential components of
 the new SRD velocity are sampled from a Gaussian distribution at
-temperature <I>Tsrd</I>.  Additionally, a new tangential direction for the
+temperature <em>Tsrd</em>.  Additionally, a new tangential direction for the
 SRD velocity is chosen randomly.  This collision style imparts torque
-to a big particle.  Thus a time integrator <A HREF = "fix.html">fix</A> that rotates
-the big particles appropriately should be used.
-</P>
-<HR>
-
-<P>The <I>overlap</I> keyword should be set to <I>yes</I> if two (or more) big
+to a big particle.  Thus a time integrator <a class="reference internal" href="fix.html"><em>fix</em></a> that rotates
+the big particles appropriately should be used.</p>
+<hr class="docutils" />
+<p>The <em>overlap</em> keyword should be set to <em>yes</em> if two (or more) big
 particles can ever overlap.  This depends on the pair potential
 interaction used for big-big interactions, or could be the case if
-multiple big particles are held together as rigid bodies via the <A HREF = "fix_rigid.html">fix
-rigid</A> command.  If the <I>overlap</I> keyword is <I>no</I> and
+multiple big particles are held together as rigid bodies via the <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> command.  If the <em>overlap</em> keyword is <em>no</em> and
 big particles do in fact overlap, then SRD/big collisions can generate
 an error if an SRD ends up inside two (or more) big particles at once.
-How this error is treated is determined by the <I>inside</I> keyword.
-Running with <I>overlap</I> set to <I>no</I> allows for faster collision
-checking, so it should only be set to <I>yes</I> if needed.
-</P>
-<P>The <I>inside</I> keyword determines how a collision is treated if the
+How this error is treated is determined by the <em>inside</em> keyword.
+Running with <em>overlap</em> set to <em>no</em> allows for faster collision
+checking, so it should only be set to <em>yes</em> if needed.</p>
+<p>The <em>inside</em> keyword determines how a collision is treated if the
 computation determines that the timestep started with the SRD particle
-already inside a big particle.  If the setting is <I>error</I> then this
-generates an error message and LAMMPS stops.  If the setting is <I>warn</I>
+already inside a big particle.  If the setting is <em>error</em> then this
+generates an error message and LAMMPS stops.  If the setting is <em>warn</em>
 then this generates a warning message and the code continues.  If the
-setting is <I>ignore</I> then no message is generated.  One of the output
+setting is <em>ignore</em> then no message is generated.  One of the output
 quantities logged by the fix (see below) tallies the number of such
 events, so it can be monitored.  Note that once an SRD particle is
 inside a big particle, it may remain there for several steps until it
-drifts outside the big particle.
-</P>
-<P>The <I>exact</I> keyword determines how accurately collisions are computed.
-A setting of <I>yes</I> computes the time and position of each collision as
-SRD and big particles move together.  A setting of <I>no</I> estimates the
+drifts outside the big particle.</p>
+<p>The <em>exact</em> keyword determines how accurately collisions are computed.
+A setting of <em>yes</em> computes the time and position of each collision as
+SRD and big particles move together.  A setting of <em>no</em> estimates the
 position of each collision based on the end-of-timestep positions of
-the SRD and big particle.  If <I>overlap</I> is set to yes, the setting of
-the <I>exact</I> keyword is ignored since time-accurate collisions are
-needed.
-</P>
-<P>The <I>radius</I> keyword scales the effective size of big particles.  If
+the SRD and big particle.  If <em>overlap</em> is set to yes, the setting of
+the <em>exact</em> keyword is ignored since time-accurate collisions are
+needed.</p>
+<p>The <em>radius</em> keyword scales the effective size of big particles.  If
 big particles will overlap as they undergo dynamics, then this keyword
 can be used to scale down their effective collision radius by an
-amount <I>rfactor</I>, so that SRD particle will only collide with one big
+amount <em>rfactor</em>, so that SRD particle will only collide with one big
 particle at a time.  For example, in a Lennard-Jones system at a
 temperature of 1.0 (in reduced LJ units), the minimum separation
 bewteen two big particles is as small as about 0.88 sigma.  Thus an
-<I>rfactor</I> value of 0.85 should prevent dual collisions.
-</P>
-<P>The <I>bounce</I> keyword can be used to limit the maximum number of
+<em>rfactor</em> value of 0.85 should prevent dual collisions.</p>
+<p>The <em>bounce</em> keyword can be used to limit the maximum number of
 collisions an SRD particle undergoes in a single timestep as it
 bounces between nearby big particles.  Note that if the limit is
 reached, the SRD can be left inside a big particle.  A setting of 0 is
-the same as no limit.
-</P>
-<HR>
-
-<P>There are 2 kinds of bins created and maintained when running an SRD
-simulation.  The first are "SRD bins" which are used to bin SRD
+the same as no limit.</p>
+<hr class="docutils" />
+<p>There are 2 kinds of bins created and maintained when running an SRD
+simulation.  The first are &#8220;SRD bins&#8221; which are used to bin SRD
 particles and reset their velocities, as discussed above.  The second
-are "search bins" which are used to identify SRD/big particle
-collisions.
-</P>
-<P>The <I>search</I> keyword can be used to choose a search bin size for
+are &#8220;search bins&#8221; which are used to identify SRD/big particle
+collisions.</p>
+<p>The <em>search</em> keyword can be used to choose a search bin size for
 identifying SRD/big particle collisions.  The default is to use the
-<I>hgrid</I> parameter for SRD bins as the search bin size.  Choosing a
+<em>hgrid</em> parameter for SRD bins as the search bin size.  Choosing a
 smaller or large value may be more efficient, depending on the
 problem.  But, in a statistical sense, it should not change the
-simulation results.
-</P>
-<P>The <I>cubic</I> keyword can be used to generate an error or warning when
+simulation results.</p>
+<p>The <em>cubic</em> keyword can be used to generate an error or warning when
 the bin size chosen by LAMMPS creates SRD bins that are non-cubic or
-different than the requested value of <I>hgrid</I> by a specified
-<I>tolerance</I>.  Note that using non-cubic SRD bins can lead to
+different than the requested value of <em>hgrid</em> by a specified
+<em>tolerance</em>.  Note that using non-cubic SRD bins can lead to
 undetermined behavior when rotating the velocities of SRD particles,
-hence LAMMPS tries to protect you from this problem.
-</P>
-<P>LAMMPS attempts to set the SRD bin size to exactly <I>hgrid</I>.  However,
+hence LAMMPS tries to protect you from this problem.</p>
+<p>LAMMPS attempts to set the SRD bin size to exactly <em>hgrid</em>.  However,
 there must be an integer number of bins in each dimension of the
 simulation box.  Thus the actual bin size will depend on the size and
 shape of the overall simulation box.  The actual bin size is printed
-as part of the SRD output when a simulation begins.
-</P>
-<P>If the actual bin size in non-cubic by an amount exceeding the
+as part of the SRD output when a simulation begins.</p>
+<p>If the actual bin size in non-cubic by an amount exceeding the
 tolerance, an error or warning is printed, depending on the style of
-the <I>cubic</I> keyword.  Likewise, if the actual bin size differs from
-the requested <I>hgrid</I> value by an amount exceeding the tolerance, then
-an error or warning is printed.  The <I>tolerance</I> is a fractional
+the <em>cubic</em> keyword.  Likewise, if the actual bin size differs from
+the requested <em>hgrid</em> value by an amount exceeding the tolerance, then
+an error or warning is printed.  The <em>tolerance</em> is a fractional
 difference.  E.g. a tolerance setting of 0.01 on the shape means that
 if the ratio of any 2 bin dimensions exceeds (1 +/- tolerance) then an
 error or warning is generated.  Similarly, if the ratio of any bin
-dimension with <I>hgrid</I> exceeds (1 +/- tolerance), then an error or
-warning is generated.
-</P>
-<P>IMPORTANT NOTE: The fix srd command can be used with simluations the
+dimension with <em>hgrid</em> exceeds (1 +/- tolerance), then an error or
+warning is generated.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The fix srd command can be used with simluations the
 size and/or shape of the simulation box changes.  This can be due to
-non-periodic boundary conditions or the use of fixes such as the <A HREF = "fix_deform.html">fix
-deform</A> or <A HREF = "fix_wall_srd.html">fix wall/srd</A> commands
+non-periodic boundary conditions or the use of fixes such as the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> or <a class="reference internal" href="fix_wall_srd.html"><em>fix wall/srd</em></a> commands
 to impose a shear on an SRD fluid or an interaction with an external
 wall.  If the box size changes then the size of SRD bins must be
 recalculated every reneighboring.  This is not necessary if only the
 box shape changes.  This re-binning is always done so as to fit an
 integer number of bins in the current box dimension, whether it be a
 fixed, shrink-wrapped, or periodic boundary, as set by the
-<A HREF = "boundary.html">boundary</A> command.  If the box size or shape changes,
+<a class="reference internal" href="boundary.html"><em>boundary</em></a> command.  If the box size or shape changes,
 then the size of the search bins must be recalculated avery
 reneighboring.  Note that changing the SRD bin size may alter the
-properties of the SRD fluid, such as its viscosity.
-</P>
-<P>The <I>shift</I> keyword determines whether the coordinates of SRD
+properties of the SRD fluid, such as its viscosity.</p>
+</div>
+<p>The <em>shift</em> keyword determines whether the coordinates of SRD
 particles are randomly shifted when binned for purposes of rotating
 their velocities.  When no shifting is performed, SRD particles are
 binned and the velocity distribution of the set of SRD particles in
@@ -262,29 +353,25 @@ lamda.  If lamda is less than 0.6 of the SRD bin size, then shifting
 is required.  A shift means that all of the SRD particles are shifted
 by a vector whose coordinates are chosen randomly in the range [-1/2
 bin size, 1/2 bin size].  Note that all particles are shifted by the
-same vector.  The specified random number <I>shiftseed</I> is used to
+same vector.  The specified random number <em>shiftseed</em> is used to
 generate these vectors.  This operation sufficiently randomizes which
-SRD particles are in the same bin, even if lamda is small.
-</P>
-<P>If the <I>shift</I> flag is set to <I>no</I>, then no shifting is performed, but
+SRD particles are in the same bin, even if lamda is small.</p>
+<p>If the <em>shift</em> flag is set to <em>no</em>, then no shifting is performed, but
 bin data will be communicated if bins overlap processor boundaries.
-An error will be generated if lamda < 0.6 of the SRD bin size.  If the
-<I>shift</I> flag is set to <I>possible</I>, then shifting is performed only if
-lamda < 0.6 of the SRD bin size.  A warning is generated to let you
-know this is occurring.  If the <I>shift</I> flag is set to <I>yes</I> then
+An error will be generated if lamda &lt; 0.6 of the SRD bin size.  If the
+<em>shift</em> flag is set to <em>possible</em>, then shifting is performed only if
+lamda &lt; 0.6 of the SRD bin size.  A warning is generated to let you
+know this is occurring.  If the <em>shift</em> flag is set to <em>yes</em> then
 shifting is performed regardless of the magnitude of lamda.  Note that
-the <I>shiftseed</I> is not used if the <I>shift</I> flag is set to <I>no</I>, but
-must still be specified.
-</P>
-<P>Note that shifting of SRD coordinates requires extra communication,
-hence it should not normally be enabled unless required.
-</P>
-<P>The <I>tstat</I> keyword will thermostat the SRD particles to the specified
-<I>Tsrd</I>.  This is done every N timesteps, during the velocity rotation
+the <em>shiftseed</em> is not used if the <em>shift</em> flag is set to <em>no</em>, but
+must still be specified.</p>
+<p>Note that shifting of SRD coordinates requires extra communication,
+hence it should not normally be enabled unless required.</p>
+<p>The <em>tstat</em> keyword will thermostat the SRD particles to the specified
+<em>Tsrd</em>.  This is done every N timesteps, during the velocity rotation
 operation, by rescaling the thermal velocity of particles in each SRD
 bin to the desired temperature.  If there is a streaming velocity
-associated with the system, e.g. due to use of the <A HREF = "fix_deform.html">fix
-deform</A> command to perform a simulation undergoing
+associated with the system, e.g. due to use of the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> command to perform a simulation undergoing
 shear, then that is also accounted for.  The mean velocity of each bin
 of SRD particles is set to the position-dependent streaming velocity,
 based on the coordinates of the center of the SRD bin.  Note that
@@ -294,117 +381,197 @@ necessary to thermostat the SRD particles on a bin by bin basis in
 that case.  Also note that for streaming simulations, if no
 thermostatting is performed (the default), then it may take a long
 time for the SRD fluid to come to equilibrium with a velocity profile
-that matches the simulation box deformation.
-</P>
-<P>The <I>rescale</I> keyword enables rescaling of an SRD particle's velocity
+that matches the simulation box deformation.</p>
+<p>The <em>rescale</em> keyword enables rescaling of an SRD particle&#8217;s velocity
 if it would travel more than 4 mean-free paths in an SRD timestep.  If
 an SRD particle exceeds this velocity it is possible it will be lost
 when migrating to other processors or that collisions with big
 particles will be missed, either of which will generate errors.  Thus
 the safest mode is to run with rescaling enabled.  However rescaling
-removes kinetic energy from the system (the particle's velocity is
+removes kinetic energy from the system (the particle&#8217;s velocity is
 reduced).  The latter will not typically be a problem if
-thermostatting is enabled via the <I>tstat</I> keyword or if SRD collisions
+thermostatting is enabled via the <em>tstat</em> keyword or if SRD collisions
 with big particles or walls effectively thermostat the system.  If you
 wish to turn off rescaling (on is the default), e.g. for a pure SRD
 system with no thermostatting so that the temperature does not decline
-over time, the <I>rescale</I> keyword can be used.  The <I>no</I> value turns
+over time, the <em>rescale</em> keyword can be used.  The <em>no</em> value turns
 rescaling off during collisions and the per-bin velocity rotation
-operation.  The <I>collide</I> and <I>rotate</I> values turn it on for
-one of the operations and off for the other.
-</P>
-<HR>
-
-<P>IMPORTANT NOTE: This fix is normally used for simulations with a huge
+operation.  The <em>collide</em> and <em>rotate</em> values turn it on for
+one of the operations and off for the other.</p>
+<hr class="docutils" />
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">This fix is normally used for simulations with a huge
 number of SRD particles relative to the number of big particles,
 e.g. 100 to 1.  In this scenario, computations that involve only big
 particles (neighbor list creation, communication, time integration)
 can slow down dramatically due to the large number of background SRD
-particles.
-</P>
-<P>Three other input script commands will largely overcome this effect,
+particles.</p>
+</div>
+<p>Three other input script commands will largely overcome this effect,
 speeding up an SRD simulation by a significant amount.  These are the
-<A HREF = "atom_modify.html">atom_modify first</A>, <A HREF = "neigh_modify.html">neigh_modify
-include</A>, and <A HREF = "comm_modify.html">comm_modify group</A>
+<a class="reference internal" href="atom_modify.html"><em>atom_modify first</em></a>, <a class="reference internal" href="neigh_modify.html"><em>neigh_modify include</em></a>, and <a class="reference internal" href="comm_modify.html"><em>comm_modify group</em></a>
 commands.  Each takes a group-ID as an argument, which in this case
-should be the group-ID of the big solute particles.
-</P>
-<P>Additionally, when a <A HREF = "pair_style.html">pair_style</A> for big/big particle
-interactions is specified, the <A HREF = "pair_coeff.html">pair_coeff</A> command
+should be the group-ID of the big solute particles.</p>
+<p>Additionally, when a <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> for big/big particle
+interactions is specified, the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command
 should be used to turn off big/SRD interactions, e.g. by setting their
-epsilon or cutoff length to 0.0.
-</P>
-<P>The "delete_atoms overlap" command may be useful in setting up an SRD
+epsilon or cutoff length to 0.0.</p>
+<p>The &#8220;delete_atoms overlap&#8221; command may be useful in setting up an SRD
 simulation to insure there are no initial overlaps between big and SRD
-particles.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
-are relevant to this fix.
-</P>
-<P>This fix tabulates several SRD statistics which are stored in a vector
-of length 12, which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  The vector values calculated
-by this fix are "intensive", meaning they do not scale with the size
+particles.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+are relevant to this fix.</p>
+<p>This fix tabulates several SRD statistics which are stored in a vector
+of length 12, which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The vector values calculated
+by this fix are &#8220;intensive&#8221;, meaning they do not scale with the size
 of the simulation.  Technically, the first 8 do scale with the size of
 the simulation, but treating them as intensive means they are not
-scaled when printed as part of thermodyanmic output.
-</P>
-<P>These are the 12 quantities.  All are values for the current timestep,
+scaled when printed as part of thermodyanmic output.</p>
+<p>These are the 12 quantities.  All are values for the current timestep,
 except for quantity 5 and the last three, each of which are
-cummulative quantities since the beginning of the run.
-</P>
-<UL><LI>(1) # of SRD/big collision checks performed
-<LI>(2) # of SRDs which had a collision
-<LI>(3) # of SRD/big colllisions (including multiple bounces)
-<LI>(4) # of SRD particles inside a big particle
-<LI>(5) # of SRD particles whose velocity was rescaled to be < Vmax
-<LI>(6) # of bins for collision searching
-<LI>(7) # of bins for SRD velocity rotation
-<LI>(8) # of bins in which SRD temperature was computed
-<LI>(9) SRD temperature
-<LI>(10) # of SRD particles which have undergone max # of bounces
-<LI>(11) max # of bounces any SRD particle has had in a single step
-<LI>(12) # of reneighborings due to SRD particles moving too far 
-</UL>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This command can only be used if LAMMPS was built with the SRD
-package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
-for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_wall_srd.html">fix wall/srd</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are lamda inferred from Tsrd, collision = noslip,
+cummulative quantities since the beginning of the run.</p>
+<ul class="simple">
+<li><ol class="first arabic">
+<li># of SRD/big collision checks performed</li>
+</ol>
+</li>
+<li><ol class="first arabic" start="2">
+<li># of SRDs which had a collision</li>
+</ol>
+</li>
+<li><ol class="first arabic" start="3">
+<li># of SRD/big colllisions (including multiple bounces)</li>
+</ol>
+</li>
+<li><ol class="first arabic" start="4">
+<li># of SRD particles inside a big particle</li>
+</ol>
+</li>
+<li><ol class="first arabic" start="5">
+<li># of SRD particles whose velocity was rescaled to be &lt; Vmax</li>
+</ol>
+</li>
+<li><ol class="first arabic" start="6">
+<li># of bins for collision searching</li>
+</ol>
+</li>
+<li><ol class="first arabic" start="7">
+<li># of bins for SRD velocity rotation</li>
+</ol>
+</li>
+<li><ol class="first arabic" start="8">
+<li># of bins in which SRD temperature was computed</li>
+</ol>
+</li>
+<li><ol class="first arabic" start="9">
+<li>SRD temperature</li>
+</ol>
+</li>
+<li><ol class="first arabic" start="10">
+<li># of SRD particles which have undergone max # of bounces</li>
+</ol>
+</li>
+<li><ol class="first arabic" start="11">
+<li>max # of bounces any SRD particle has had in a single step</li>
+</ol>
+</li>
+<li><ol class="first arabic" start="12">
+<li># of reneighborings due to SRD particles moving too far</li>
+</ol>
+</li>
+</ul>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command can only be used if LAMMPS was built with the SRD
+package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
+for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_wall_srd.html"><em>fix wall/srd</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are lamda inferred from Tsrd, collision = noslip,
 overlap = no, inside = error, exact = yes, radius = 1.0, bounce = 0,
 search = hgrid, cubic = error 0.01, shift = no, tstat = no, and
-rescale = yes.
-</P>
-<HR>
+rescale = yes.</p>
+<hr class="docutils" />
+<p id="hecht"><strong>(Hecht)</strong> Hecht, Harting, Ihle, Herrmann, Phys Rev E, 72, 011408 (2005).</p>
+<p id="petersen"><strong>(Petersen)</strong> Petersen, Lechman, Plimpton, Grest, in&#8217; t Veld, Schunk, J
+Chem Phys, 132, 174106 (2010).</p>
+<p id="lechman"><strong>(Lechman)</strong> Lechman, et al, in preparation (2010).</p>
+</div>
+</div>
 
-<A NAME = "Hecht"></A>
 
-<P><B>(Hecht)</B> Hecht, Harting, Ihle, Herrmann, Phys Rev E, 72, 011408 (2005).
-</P>
-<A NAME = "Petersen"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Petersen)</B> Petersen, Lechman, Plimpton, Grest, in' t Veld, Schunk, J
-Chem Phys, 132, 174106 (2010).
-</P>
-<A NAME = "Lechman"></A>
+  <hr/>
 
-<P><B>(Lechman)</B> Lechman, et al, in preparation (2010).
-</P>
-</HTML>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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\ No newline at end of file
diff --git a/doc/fix_store_force.html b/doc/fix_store_force.html
index f73bdf65b9..043137e5b8 100644
--- a/doc/fix_store_force.html
+++ b/doc/fix_store_force.html
@@ -1,47 +1,165 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-
-
-<HR>
-
-<H3>fix store/force command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID store/force 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>store/force = style name of this fix command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all store/force 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Store the forces on atoms in the group at the point during each
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+    <li>fix store/force command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-store-force-command">
+<span id="index-0"></span><h1>fix store/force command<a class="headerlink" href="#fix-store-force-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID store/force
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>store/force = style name of this fix command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all store/force
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Store the forces on atoms in the group at the point during each
 timestep when the fix is invoked, as described below.  This is useful
 for storing forces before constraints or other boundary conditions are
 computed which modify the forces, so that unmodified forces can be
-<A HREF = "dump.html">written to a dump file</A> or accessed by other <A HREF = "Section_howto.html#howto_15">output
-commands</A> that use per-atom quantities.
-</P>
-<P>This fix is invoked at the point in the velocity-Verlet timestepping
-immediately after <A HREF = "pair_style.html">pair</A>, <A HREF = "bond_style.html">bond</A>,
-<A HREF = "angle_style.html">angle</A>, <A HREF = "dihedral_style.html">dihedral</A>,
-<A HREF = "improper_style.html">improper</A>, and <A HREF = "kspace_style.html">long-range</A>
+<a class="reference internal" href="dump.html"><em>written to a dump file</em></a> or accessed by other <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a> that use per-atom quantities.</p>
+<p>This fix is invoked at the point in the velocity-Verlet timestepping
+immediately after <a class="reference internal" href="pair_style.html"><em>pair</em></a>, <a class="reference internal" href="bond_style.html"><em>bond</em></a>,
+<a class="reference internal" href="angle_style.html"><em>angle</em></a>, <a class="reference internal" href="dihedral_style.html"><em>dihedral</em></a>,
+<a class="reference internal" href="improper_style.html"><em>improper</em></a>, and <a class="reference internal" href="kspace_style.html"><em>long-range</em></a>
 forces have been calculated.  It is the point in the timestep when
 various fixes that compute constraint forces are calculated and
 potentially modify the force on each atom.  Examples of such fixes are
-<A HREF = "fix_shake.html">fix shake</A>, <A HREF = "fix_wall.html">fix wall</A>, and <A HREF = "fix_indent.html">fix
-indent</A>.
-</P>
-<P>IMPORTANT NOTE: The order in which various fixes are applied which
+<a class="reference internal" href="fix_shake.html"><em>fix shake</em></a>, <a class="reference internal" href="fix_wall.html"><em>fix wall</em></a>, and <a class="reference internal" href="fix_indent.html"><em>fix indent</em></a>.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The order in which various fixes are applied which
 operate at the same point during the timestep, is the same as the
 order they are specified in the input script.  Thus normally, if you
 want to store per-atom forces due to force field interactions, before
@@ -49,29 +167,92 @@ constraints are applied, you should list this fix first within that
 set of fixes, i.e. before other fixes that apply constraints.
 However, if you wish to include certain constraints (e.g. fix shake)
 in the stored force, then it could be specified after some fixes and
-before others.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
-are relevant to this fix.
-</P>
-<P>This fix produces a per-atom array which can be accessed by various
-<A HREF = "Section_howto.html#howto_15">output commands</A>.  The number of columns
+before others.</p>
+</div>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+are relevant to this fix.</p>
+<p>This fix produces a per-atom array which can be accessed by various
+<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The number of columns
 for each atom is 3, and the columns store the x,y,z forces on each
-atom.  The per-atom values be accessed on any timestep.
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_store_state.html">fix store_state</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+atom.  The per-atom values be accessed on any timestep.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_store_state.html"><em>fix store_state</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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\ No newline at end of file
diff --git a/doc/fix_store_state.html b/doc/fix_store_state.html
index 641dbf7eae..44defb1600 100644
--- a/doc/fix_store_state.html
+++ b/doc/fix_store_state.html
@@ -1,38 +1,153 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-
-
-<HR>
-
-<H3>fix store/state command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID store/state N input1 input2 ... keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>store/state = style name of this fix command 
-
-<LI>N = store atom attributes every N steps, N = 0 for initial store only 
-
-<LI>input = one or more atom attributes 
-
-<PRE>  possible attributes = id, mol, type, mass,
- 	                x, y, z, xs, ys, zs, xu, yu, zu, ix, iy, iz,
-		        vx, vy, vz, fx, fy, fz,
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix store/state command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-store-state-command">
+<span id="index-0"></span><h1>fix store/state command<a class="headerlink" href="#fix-store-state-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID store/state N input1 input2 ... keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>store/state = style name of this fix command</li>
+<li>N = store atom attributes every N steps, N = 0 for initial store only</li>
+<li>input = one or more atom attributes</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>possible attributes = id, mol, type, mass,
+                     x, y, z, xs, ys, zs, xu, yu, zu, ix, iy, iz,
+                     vx, vy, vz, fx, fy, fz,
                         q, mux, muy, muz,
                         radius, omegax, omegay, omegaz,
                         angmomx, angmomy, angmomz, tqx, tqy, tqz,
                         c_ID, c_ID[N], f_ID, f_ID[N], v_name,
-                        d_name, i_name 
-</PRE>
-<PRE>      id = atom ID
+                        d_name, i_name
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>id = atom ID
       mol = molecule ID
       type = atom type
       mass = atom mass
@@ -54,90 +169,148 @@
       f_ID[I] = Ith column of per-atom array calculated by a fix with ID
       v_name = per-atom vector calculated by an atom-style variable with name
       d_name = per-atom floating point vector name, managed by fix property/atom
-      i_name = per-atom integer vector name, managed by fix property/atom 
-</PRE>
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>com</I> 
-
-<PRE>  <I>com</I> value = <I>yes</I> or <I>no</I> 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all store/state 0 x y z
+      i_name = per-atom integer vector name, managed by fix property/atom
+</pre></div>
+</div>
+<ul class="simple">
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>com</em></li>
+</ul>
+<pre class="literal-block">
+<em>com</em> value = <em>yes</em> or <em>no</em>
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all store/state 0 x y z
 fix 1 all store/state 0 xu yu zu com yes
-fix 2 all store/state 1000 vx vy vz 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a fix that stores attributes for each atom in the group at the
-time the fix is defined.  If <I>N</I> is 0, then the values are never
+fix 2 all store/state 1000 vx vy vz
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a fix that stores attributes for each atom in the group at the
+time the fix is defined.  If <em>N</em> is 0, then the values are never
 updated, so this is a way of archiving an atom attribute at a given
 time for future use in a calculation or output.  See the discussion of
-<A HREF = "Section_howto.html#howto_15">output commands</A> that take fixes as
-inputs.  And see for example, the <A HREF = "compute_reduce.html">compute
-reduce</A>, <A HREF = "fix_ave_atom.html">fix ave/atom</A>, <A HREF = "fix_ave_histo.html">fix
-ave/histo</A>, <A HREF = "fix_ave_spatial.html">fix ave/spatial</A>,
-and <A HREF = "variable.html">atom-style variable</A> commands.
-</P>
-<P>If <I>N</I> is not zero, then the attributes will be updated every <I>N</I>
-steps.
-</P>
-<P>IMPORTANT NOTE: Actually, only atom attributes specified by keywords
-like <I>xu</I> or <I>vy</I> are initially stored immediately at the point in
+<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a> that take fixes as
+inputs.  And see for example, the <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a>, <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>, <a class="reference internal" href="fix_ave_histo.html"><em>fix ave/histo</em></a>, <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>,
+and <a class="reference internal" href="variable.html"><em>atom-style variable</em></a> commands.</p>
+<p>If <em>N</em> is not zero, then the attributes will be updated every <em>N</em>
+steps.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Actually, only atom attributes specified by keywords
+like <em>xu</em> or <em>vy</em> are initially stored immediately at the point in
 your input script when the fix is defined.  Attributes specified by a
 compute, fix, or variable are not initially stored until the first run
 following the fix definition begins.  This is because calculating
 those attributes may require quantities that are not defined in
-between runs.
-</P>
-<P>The list of possible attributes is the same as that used by the <A HREF = "dump.html">dump
-custom</A> command, which describes their meaning.
-</P>
-<P>If the <I>com</I> keyword is set to <I>yes</I> then the <I>xu</I>, <I>yu</I>, and <I>zu</I>
+between runs.</p>
+</div>
+<p>The list of possible attributes is the same as that used by the <a class="reference internal" href="dump.html"><em>dump custom</em></a> command, which describes their meaning.</p>
+<p>If the <em>com</em> keyword is set to <em>yes</em> then the <em>xu</em>, <em>yu</em>, and <em>zu</em>
 inputs store the position of each atom relative to the center-of-mass
 of the group of atoms, instead of storing the absolute position.  This
-option is used by the <A HREF = "compute_msd.html">compute msd</A> command.
-</P>
-<P>The requested values are stored in a per-atom vector or array as
+option is used by the <a class="reference internal" href="compute_msd.html"><em>compute msd</em></a> command.</p>
+<p>The requested values are stored in a per-atom vector or array as
 discussed below.  Zeroes are stored for atoms not in the specified
-group.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>This fix writes the per-atom values it stores to <A HREF = "restart.html">binary restart
-files</A>, so that the values can be restored when a
-simulation is restarted.  See the <A HREF = "read_restart.html">read_restart</A>
+group.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>This fix writes the per-atom values it stores to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so that the values can be restored when a
+simulation is restarted.  See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
 command for info on how to re-specify a fix in an input script that
 reads a restart file, so that the operation of the fix continues in an
-uninterrupted fashion.
-</P>
-<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
-fix.
-</P>
-<P>If a single input is specified, this fix produces a per-atom vector.
+uninterrupted fashion.</p>
+<p>None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options are relevant to this
+fix.</p>
+<p>If a single input is specified, this fix produces a per-atom vector.
 If multiple inputs are specified, a per-atom array is produced where
 the number of columns for each atom is the number of inputs.  These
-can be accessed by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  The per-atom values be
-accessed on any timestep.
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dump.html">dump custom</A>, <A HREF = "compute_property_atom.html">compute
-property/atom</A>,
-<A HREF = "fix_property_atom.html">fix property/atom</A>, <A HREF = "variable.html">variable</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option default is com = no.
-</P>
-</HTML>
+can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The per-atom values be
+accessed on any timestep.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dump.html"><em>dump custom</em></a>, <a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a>,
+<a class="reference internal" href="fix_property_atom.html"><em>fix property/atom</em></a>, <a class="reference internal" href="variable.html"><em>variable</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option default is com = no.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
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-
-
-<HR>
-
-<H3>fix temp/berendsen command 
-</H3>
-<H3>fix temp/berendsen/cuda command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID temp/berendsen Tstart Tstop Tdamp 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>temp/berendsen = style name of this fix command 
-
-<LI>Tstart,Tstop = desired temperature at start/end of run 
-
-<PRE>  Tstart can be a variable (see below) 
-</PRE>
-<LI>Tdamp = temperature damping parameter (time units) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all temp/berendsen 300.0 300.0 100.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Reset the temperature of a group of atoms by using a Berendsen
-thermostat <A HREF = "#Berendsen">(Berendsen)</A>, which rescales their velocities
-every timestep.
-</P>
-<P>The thermostat is applied to only the translational degrees of freedom
+      
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+    <li>fix temp/berendsen command</li>
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+            <a href="Section_commands.html#comm">Commands</a>
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+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-temp-berendsen-command">
+<span id="index-0"></span><h1>fix temp/berendsen command<a class="headerlink" href="#fix-temp-berendsen-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-temp-berendsen-cuda-command">
+<h1>fix temp/berendsen/cuda command<a class="headerlink" href="#fix-temp-berendsen-cuda-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID temp/berendsen Tstart Tstop Tdamp
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>temp/berendsen = style name of this fix command</li>
+<li>Tstart,Tstop = desired temperature at start/end of run</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>Tstart can be a variable (see below)
+</pre></div>
+</div>
+<ul class="simple">
+<li>Tdamp = temperature damping parameter (time units)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all temp/berendsen 300.0 300.0 100.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Reset the temperature of a group of atoms by using a Berendsen
+thermostat <a class="reference internal" href="#berendsen"><span>(Berendsen)</span></a>, which rescales their velocities
+every timestep.</p>
+<p>The thermostat is applied to only the translational degrees of freedom
 for the particles, which is an important consideration for finite-size
 particles which have rotational degrees of freedom are being
 thermostatted with this fix.  The translational degrees of freedom can
 also have a bias velocity removed from them before thermostatting
-takes place; see the description below.
-</P>
-<P>The desired temperature at each timestep is a ramped value during the
-run from <I>Tstart</I> to <I>Tstop</I>.  The <I>Tdamp</I> parameter is specified in
+takes place; see the description below.</p>
+<p>The desired temperature at each timestep is a ramped value during the
+run from <em>Tstart</em> to <em>Tstop</em>.  The <em>Tdamp</em> parameter is specified in
 time units and determines how rapidly the temperature is relaxed.  For
 example, a value of 100.0 means to relax the temperature in a timespan
 of (roughly) 100 time units (tau or fmsec or psec - see the
-<A HREF = "units.html">units</A> command).
-</P>
-<P><I>Tstart</I> can be specified as an equal-style <A HREF = "variable.html">variable</A>.
-In this case, the <I>Tstop</I> setting is ignored.  If the value is a
+<a class="reference internal" href="units.html"><em>units</em></a> command).</p>
+<p><em>Tstart</em> can be specified as an equal-style <a class="reference internal" href="variable.html"><em>variable</em></a>.
+In this case, the <em>Tstop</em> setting is ignored.  If the value is a
 variable, it should be specified as v_name, where name is the variable
 name.  In this case, the variable will be evaluated each timestep, and
-its value used to determine the target temperature.
-</P>
-<P>Equal-style variables can specify formulas with various mathematical
-functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
+its value used to determine the target temperature.</p>
+<p>Equal-style variables can specify formulas with various mathematical
+functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
 keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent temperature.
-</P>
-<P>IMPORTANT NOTE: Unlike the <A HREF = "fix_nh.html">fix nvt</A> command which
+time.  Thus it is easy to specify a time-dependent temperature.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Unlike the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command which
 performs Nose/Hoover thermostatting AND time integration, this fix
 does NOT perform time integration.  It only modifies velocities to
 effect thermostatting.  Thus you must use a separate time integration
-fix, like <A HREF = "fix_nve.html">fix nve</A> to actually update the positions of
+fix, like <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> to actually update the positions of
 atoms using the modified velocities.  Likewise, this fix should not
 normally be used on atoms that also have their temperature controlled
-by another fix - e.g. by <A HREF = "fix_nh.html">fix nvt</A> or <A HREF = "fix_langevin.html">fix
-langevin</A> commands.
-</P>
-<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
+by another fix - e.g. by <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> or <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> commands.</p>
+</div>
+<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting.
-</P>
-<P>This fix computes a temperature each timestep.  To do this, the fix
-creates its own compute of style "temp", as if this command had been
-issued:
-</P>
-<PRE>compute fix-ID_temp group-ID temp 
-</PRE>
-<P>See the <A HREF = "compute_temp.html">compute temp</A> command for details.  Note
-that the ID of the new compute is the fix-ID + underscore + "temp",
-and the group for the new compute is the same as the fix group.
-</P>
-<P>Note that this is NOT the compute used by thermodynamic output (see
-the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>.
-This means you can change the attributes of this fix's temperature
+thermostatting.</p>
+<p>This fix computes a temperature each timestep.  To do this, the fix
+creates its own compute of style &#8220;temp&#8221;, as if this command had been
+issued:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp group-ID temp
+</pre></div>
+</div>
+<p>See the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> command for details.  Note
+that the ID of the new compute is the fix-ID + underscore + &#8220;temp&#8221;,
+and the group for the new compute is the same as the fix group.</p>
+<p>Note that this is NOT the compute used by thermodynamic output (see
+the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>.
+This means you can change the attributes of this fix&#8217;s temperature
 (e.g. its degrees-of-freedom) via the
-<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
-during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
-custom</A> command using the appropriate compute-ID.
-It also means that changing attributes of <I>thermo_temp</I> will have no
-effect on this fix.
-</P>
-<P>Like other fixes that perform thermostatting, this fix can be used
-with <A HREF = "compute.html">compute commands</A> that calculate a temperature
-after removing a "bias" from the atom velocities.  E.g. removing the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
+during thermodynamic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
+It also means that changing attributes of <em>thermo_temp</em> will have no
+effect on this fix.</p>
+<p>Like other fixes that perform thermostatting, this fix can be used
+with <a class="reference internal" href="compute.html"><em>compute commands</em></a> that calculate a temperature
+after removing a &#8220;bias&#8221; from the atom velocities.  E.g. removing the
 center-of-mass velocity from a group of atoms or only calculating
 temperature on the x-component of velocity or only calculating
 temperature for atoms in a geometric region.  This is not done by
-default, but only if the <A HREF = "fix_modify.html">fix_modify</A> command is used
+default, but only if the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command is used
 to assign a temperature compute to this fix that includes such a bias
-term.  See the doc pages for individual <A HREF = "compute.html">compute
-commands</A> to determine which ones include a bias.  In
+term.  See the doc pages for individual <a class="reference internal" href="compute.html"><em>compute commands</em></a> to determine which ones include a bias.  In
 this case, the thermostat works in the following manner: the current
 temperature is calculated taking the bias into account, bias is
 removed from each atom, thermostatting is performed on the remaining
-thermal degrees of freedom, and the bias is added back in.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I> suffix are functionally the same as the
+thermal degrees of freedom, and the bias is added back in.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em> suffix are functionally the same as the
 corresponding style without the suffix.  They have been optimized to
 run faster, depending on your available hardware, as discussed in
-<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.  The
+<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.  The
 accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA package.  They are
-only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
-fix.  You can use it to assign a temperature <A HREF = "compute.html">compute</A>
+results, except for round-off and precision issues.</p>
+<p>These accelerated styles are part of the USER-CUDA package.  They are
+only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> option is supported by this
+fix.  You can use it to assign a temperature <a class="reference internal" href="compute.html"><em>compute</em></a>
 you have defined to this fix which will be used in its thermostatting
 procedure, as described above.  For consistency, the group used by
-this fix and by the compute should be the same.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+this fix and by the compute should be the same.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
 fix to add the energy change implied by a velocity rescaling to the
-system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
-output</A>.
-</P>
-<P>This fix computes a global scalar which can be accessed by various
-<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
+system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
+<p>This fix computes a global scalar which can be accessed by various
+<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
 cummulative energy change due to this fix.  The scalar value
-calculated by this fix is "extensive".
-</P>
-<P>This fix can ramp its target temperature over multiple runs, using the
-<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
-<A HREF = "run.html">run</A> command for details of how to do this.
-</P>
-<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix can be used with dynamic groups as defined by the
-<A HREF = "group.html">group</A> command.  Likewise it can be used with groups to
+calculated by this fix is &#8220;extensive&#8221;.</p>
+<p>This fix can ramp its target temperature over multiple runs, using the
+<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
+<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
+<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix can be used with dynamic groups as defined by the
+<a class="reference internal" href="group.html"><em>group</em></a> command.  Likewise it can be used with groups to
 which atoms are added or deleted over time, e.g. a deposition
 simulation.  However, the conservation properties of the thermostat
 and barostat are defined for systems with a static set of atoms.  You
 may observe odd behavior if the atoms in a group vary dramatically
-over time or the atom count becomes very small.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix
-temp/rescale</A>, <A HREF = "fix_langevin.html">fix langevin</A>,
-<A HREF = "fix_modify.html">fix_modify</A>, <A HREF = "compute_temp.html">compute temp</A>,
-<A HREF = "fix_press_berendsen.html">fix press/berendsen</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+over time or the atom count becomes very small.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>,
+<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a>, <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>,
+<a class="reference internal" href="fix_press_berendsen.html"><em>fix press/berendsen</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="berendsen"><strong>(Berendsen)</strong> Berendsen, Postma, van Gunsteren, DiNola, Haak, J Chem
+Phys, 81, 3684 (1984).</p>
+</div>
+</div>
 
-<A NAME = "Berendsen"></A>
 
-<P><B>(Berendsen)</B> Berendsen, Postma, van Gunsteren, DiNola, Haak, J Chem
-Phys, 81, 3684 (1984).
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+++ b/doc/fix_temp_csvr.html
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-
-
-<HR>
-
-<H3>fix temp/csvr command 
-</H3>
-<H3>fix temp/csld command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID temp/csvr Tstart Tstop Tdamp seed 
-</PRE>
-<PRE>fix ID group-ID temp/csld Tstart Tstop Tdamp seed 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>temp/csvr or temp/csld = style name of this fix command 
-
-<LI>Tstart,Tstop = desired temperature at start/end of run 
-
-<PRE>  Tstart can be a variable (see below) 
-</PRE>
-<LI>Tdamp = temperature damping parameter (time units) 
-
-<LI>seed = random number seed to use for white noise (positive integer) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all temp/csvr 300.0 300.0 100.0 54324 
-</PRE>
-<PRE>fix 1 all temp/csld 100.0 300.0 10.0 123321 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Adjust the temperature with a canonical sampling thermostat that uses
-global velocity rescaling with Hamiltonian dynamics (<I>temp/csvr</I>)
-<A HREF = "#Bussi1">(Bussi1)</A>, or Langevin dynamics (<I>temp/csld</I>)
-<A HREF = "#Bussi2">(Bussi2)</A>.  In the case of <I>temp/csvr</I> the thermostat is
+      
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+      
+    <li>fix temp/csvr command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-temp-csvr-command">
+<span id="index-0"></span><h1>fix temp/csvr command<a class="headerlink" href="#fix-temp-csvr-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-temp-csld-command">
+<h1>fix temp/csld command<a class="headerlink" href="#fix-temp-csld-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID temp/csvr Tstart Tstop Tdamp seed
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID temp/csld Tstart Tstop Tdamp seed
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>temp/csvr or temp/csld = style name of this fix command</li>
+<li>Tstart,Tstop = desired temperature at start/end of run</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>Tstart can be a variable (see below)
+</pre></div>
+</div>
+<ul class="simple">
+<li>Tdamp = temperature damping parameter (time units)</li>
+<li>seed = random number seed to use for white noise (positive integer)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all temp/csvr 300.0 300.0 100.0 54324
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all temp/csld 100.0 300.0 10.0 123321
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Adjust the temperature with a canonical sampling thermostat that uses
+global velocity rescaling with Hamiltonian dynamics (<em>temp/csvr</em>)
+<a class="reference internal" href="#bussi1"><span>(Bussi1)</span></a>, or Langevin dynamics (<em>temp/csld</em>)
+<a class="reference internal" href="#bussi2"><span>(Bussi2)</span></a>.  In the case of <em>temp/csvr</em> the thermostat is
 similar to the empirical Berendsen thermostat in
-<A HREF = "fix_temp_berendsen.html">temp/berendsen</A>, but chooses the actual
+<a class="reference internal" href="fix_temp_berendsen.html"><em>temp/berendsen</em></a>, but chooses the actual
 scaling factor from a suitably chosen (gaussian) distribution rather
 than having it determined from the time constant directly. In the case
-of <I>temp/csld</I> the velocities are updated to a linear combination of
+of <em>temp/csld</em> the velocities are updated to a linear combination of
 the current velocities with a gaussian distribution of velocities at
-the desired temperature.  Both termostats are applied every timestep.
-</P>
-<P>The thermostat is applied to only the translational degrees of freedom
+the desired temperature.  Both termostats are applied every timestep.</p>
+<p>The thermostat is applied to only the translational degrees of freedom
 for the particles, which is an important consideration for finite-size
 particles which have rotational degrees of freedom are being
 thermostatted with these fixes.  The translational degrees of freedom
 can also have a bias velocity removed from them before thermostatting
-takes place; see the description below.
-</P>
-<P>The desired temperature at each timestep is a ramped value during the
-run from <I>Tstart</I> to <I>Tstop</I>.  The <I>Tdamp</I> parameter is specified in
+takes place; see the description below.</p>
+<p>The desired temperature at each timestep is a ramped value during the
+run from <em>Tstart</em> to <em>Tstop</em>.  The <em>Tdamp</em> parameter is specified in
 time units and determines how rapidly the temperature is relaxed.  For
 example, a value of 100.0 means to relax the temperature in a timespan
 of (roughly) 100 time units (tau or fmsec or psec - see the
-<A HREF = "units.html">units</A> command).
-</P>
-<P><I>Tstart</I> can be specified as an equal-style <A HREF = "variable.html">variable</A>.
-In this case, the <I>Tstop</I> setting is ignored.  If the value is a
+<a class="reference internal" href="units.html"><em>units</em></a> command).</p>
+<p><em>Tstart</em> can be specified as an equal-style <a class="reference internal" href="variable.html"><em>variable</em></a>.
+In this case, the <em>Tstop</em> setting is ignored.  If the value is a
 variable, it should be specified as v_name, where name is the variable
 name.  In this case, the variable will be evaluated each timestep, and
-its value used to determine the target temperature.
-</P>
-<P>Equal-style variables can specify formulas with various mathematical
-functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
+its value used to determine the target temperature.</p>
+<p>Equal-style variables can specify formulas with various mathematical
+functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
 keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent temperature.
-</P>
-<P>IMPORTANT NOTE: Unlike the <A HREF = "fix_nh.html">fix nvt</A> command which
+time.  Thus it is easy to specify a time-dependent temperature.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Unlike the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command which
 performs Nose/Hoover thermostatting AND time integration, these fixes
 do NOT perform time integration. They only modify velocities to effect
 thermostatting.  Thus you must use a separate time integration fix,
-like <A HREF = "fix_nve.html">fix nve</A> to actually update the positions of atoms
+like <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> to actually update the positions of atoms
 using the modified velocities.  Likewise, these fixes should not
 normally be used on atoms that also have their temperature controlled
-by another fix - e.g. by <A HREF = "fix_nh.html">fix nvt</A> or <A HREF = "fix_langevin.html">fix
-langevin</A> commands.
-</P>
-<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
+by another fix - e.g. by <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> or <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> commands.</p>
+</div>
+<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting.
-</P>
-<P>These fixes compute a temperature each timestep.  To do this, the fix
-creates its own compute of style "temp", as if this command had been
-issued:
-</P>
-<PRE>compute fix-ID_temp group-ID temp 
-</PRE>
-<P>See the <A HREF = "compute_temp.html">compute temp</A> command for details.  Note
-that the ID of the new compute is the fix-ID + underscore + "temp",
-and the group for the new compute is the same as the fix group.
-</P>
-<P>Note that this is NOT the compute used by thermodynamic output (see
-the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>.
-This means you can change the attributes of this fix's temperature
+thermostatting.</p>
+<p>These fixes compute a temperature each timestep.  To do this, the fix
+creates its own compute of style &#8220;temp&#8221;, as if this command had been
+issued:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp group-ID temp
+</pre></div>
+</div>
+<p>See the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> command for details.  Note
+that the ID of the new compute is the fix-ID + underscore + &#8220;temp&#8221;,
+and the group for the new compute is the same as the fix group.</p>
+<p>Note that this is NOT the compute used by thermodynamic output (see
+the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>.
+This means you can change the attributes of this fix&#8217;s temperature
 (e.g. its degrees-of-freedom) via the
-<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
-during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
-custom</A> command using the appropriate compute-ID.
-It also means that changing attributes of <I>thermo_temp</I> will have no
-effect on this fix.
-</P>
-<P>Like other fixes that perform thermostatting, these fixes can be used
-with <A HREF = "compute.html">compute commands</A> that calculate a temperature
-after removing a "bias" from the atom velocities.  E.g. removing the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
+during thermodynamic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
+It also means that changing attributes of <em>thermo_temp</em> will have no
+effect on this fix.</p>
+<p>Like other fixes that perform thermostatting, these fixes can be used
+with <a class="reference internal" href="compute.html"><em>compute commands</em></a> that calculate a temperature
+after removing a &#8220;bias&#8221; from the atom velocities.  E.g. removing the
 center-of-mass velocity from a group of atoms or only calculating
 temperature on the x-component of velocity or only calculating
 temperature for atoms in a geometric region.  This is not done by
-default, but only if the <A HREF = "fix_modify.html">fix_modify</A> command is used
+default, but only if the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command is used
 to assign a temperature compute to this fix that includes such a bias
-term.  See the doc pages for individual <A HREF = "compute.html">compute
-commands</A> to determine which ones include a bias.  In
+term.  See the doc pages for individual <a class="reference internal" href="compute.html"><em>compute commands</em></a> to determine which ones include a bias.  In
 this case, the thermostat works in the following manner: the current
 temperature is calculated taking the bias into account, bias is
 removed from each atom, thermostatting is performed on the remaining
-thermal degrees of freedom, and the bias is added back in.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about these fixes are written to <A HREF = "restart.html">binary restart
-files</A>.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by these
-fixes.  You can use it to assign a temperature <A HREF = "compute.html">compute</A>
+thermal degrees of freedom, and the bias is added back in.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about these fixes are written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> option is supported by these
+fixes.  You can use it to assign a temperature <a class="reference internal" href="compute.html"><em>compute</em></a>
 you have defined to these fixes which will be used in its thermostatting
 procedure, as described above.  For consistency, the group used by
-these fixes and by the compute should be the same.
-</P>
-<P>These fixes can ramp its target temperature over multiple runs, using
-the <I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
-<A HREF = "run.html">run</A> command for details of how to do this.
-</P>
-<P>These fixes are not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P>These fixes compute a global scalar which can be accessed by various
-<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
+these fixes and by the compute should be the same.</p>
+<p>These fixes can ramp its target temperature over multiple runs, using
+the <em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
+<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
+<p>These fixes are not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+<p>These fixes compute a global scalar which can be accessed by various
+<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
 cummulative energy change due to the fix.  The scalar value
-calculated by this fix is "extensive".
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>These fixes are not compatible with <A HREF = "fix_shake.html">fix shake</A>.
-</P>
-<P>The fix can be used with dynamic groups as defined by the
-<A HREF = "group.html">group</A> command.  Likewise it can be used with groups to
+calculated by this fix is &#8220;extensive&#8221;.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>These fixes are not compatible with <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a>.</p>
+<p>The fix can be used with dynamic groups as defined by the
+<a class="reference internal" href="group.html"><em>group</em></a> command.  Likewise it can be used with groups to
 which atoms are added or deleted over time, e.g. a deposition
 simulation.  However, the conservation properties of the thermostat
 and barostat are defined for systems with a static set of atoms.  You
 may observe odd behavior if the atoms in a group vary dramatically
-over time or the atom count becomes very small.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_temp_rescale.html">fix
-temp/rescale</A>, <A HREF = "fix_langevin.html">fix langevin</A>,
-<A HREF = "fix_modify.html">fix_modify</A>, <A HREF = "compute_temp.html">compute temp</A>,
-<A HREF = "fix_temp_berendsen.html">fix temp/berendsen</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
-
-<A NAME = "Bussi1"></A>
-
-<A NAME = "Bussi2"></A><B>(Bussi1)</B> Bussi, Donadio and Parrinello, J. Chem. Phys. 126, 014101(2007)
+over time or the atom count becomes very small.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>, <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>,
+<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a>, <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>,
+<a class="reference internal" href="fix_temp_berendsen.html"><em>fix temp/berendsen</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="bussi2"><span id="bussi1"></span><strong>(Bussi1)</strong> Bussi, Donadio and Parrinello, J. Chem. Phys. 126, 014101(2007)</p>
+<p><strong>(Bussi2)</strong> Bussi and Parrinello, Phys. Rev. E 75, 056707 (2007)</p>
+</div>
+</div>
 
 
-<P><B>(Bussi2)</B> Bussi and Parrinello, Phys. Rev. E 75, 056707 (2007)
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-
-
-<HR>
-
-<H3>fix temp/rescale command 
-</H3>
-<H3>fix temp/rescale/cuda command 
-</H3>
-<H3>fix temp/rescale/limit/cuda command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID temp/rescale N Tstart Tstop window fraction 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>temp/rescale = style name of this fix command 
-
-<LI>N = perform rescaling every N steps  
-
-<LI>Tstart,Tstop = desired temperature at start/end of run (temperature units) 
-
-<PRE>  Tstart can be a variable (see below) 
-</PRE>
-<LI>window = only rescale if temperature is outside this window (temperature units) 
-
-<LI>fraction = rescale to target temperature by this fraction 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 3 flow temp/rescale 100 1.0 1.1 0.02 0.5
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix temp/rescale command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
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+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-temp-rescale-command">
+<span id="index-0"></span><h1>fix temp/rescale command<a class="headerlink" href="#fix-temp-rescale-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-temp-rescale-cuda-command">
+<h1>fix temp/rescale/cuda command<a class="headerlink" href="#fix-temp-rescale-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-temp-rescale-limit-cuda-command">
+<h1>fix temp/rescale/limit/cuda command<a class="headerlink" href="#fix-temp-rescale-limit-cuda-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID temp/rescale N Tstart Tstop window fraction
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>temp/rescale = style name of this fix command</li>
+<li>N = perform rescaling every N steps</li>
+<li>Tstart,Tstop = desired temperature at start/end of run (temperature units)</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>Tstart can be a variable (see below)
+</pre></div>
+</div>
+<ul class="simple">
+<li>window = only rescale if temperature is outside this window (temperature units)</li>
+<li>fraction = rescale to target temperature by this fraction</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 3 flow temp/rescale 100 1.0 1.1 0.02 0.5
 fix 3 boundary temp/rescale 1 1.0 1.5 0.05 1.0
-fix 3 boundary temp/rescale 1 1.0 1.5 0.05 1.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Reset the temperature of a group of atoms by explicitly rescaling
-their velocities.
-</P>
-<P>The rescaling is applied to only the translational degrees of freedom
+fix 3 boundary temp/rescale 1 1.0 1.5 0.05 1.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Reset the temperature of a group of atoms by explicitly rescaling
+their velocities.</p>
+<p>The rescaling is applied to only the translational degrees of freedom
 for the particles, which is an important consideration if finite-size
 particles which have rotational degrees of freedom are being
 thermostatted with this fix.  The translational degrees of freedom can
 also have a bias velocity removed from them before thermostatting
-takes place; see the description below.
-</P>
-<P>Rescaling is performed every N timesteps.  The target temperature is a
-ramped value between the <I>Tstart</I> and <I>Tstop</I> temperatures at the
-beginning and end of the run.
-</P>
-<P><I>Tstart</I> can be specified as an equal-style <A HREF = "variable.html">variable</A>.
-In this case, the <I>Tstop</I> setting is ignored.  If the value is a
+takes place; see the description below.</p>
+<p>Rescaling is performed every N timesteps.  The target temperature is a
+ramped value between the <em>Tstart</em> and <em>Tstop</em> temperatures at the
+beginning and end of the run.</p>
+<p><em>Tstart</em> can be specified as an equal-style <a class="reference internal" href="variable.html"><em>variable</em></a>.
+In this case, the <em>Tstop</em> setting is ignored.  If the value is a
 variable, it should be specified as v_name, where name is the variable
 name.  In this case, the variable will be evaluated each timestep, and
-its value used to determine the target temperature.
-</P>
-<P>Equal-style variables can specify formulas with various mathematical
-functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
+its value used to determine the target temperature.</p>
+<p>Equal-style variables can specify formulas with various mathematical
+functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
 keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent temperature.
-</P>
-<P>Rescaling is only performed if the difference between the current and
-desired temperatures is greater than the <I>window</I> value.  The amount
-of rescaling that is applied is a <I>fraction</I> (from 0.0 to 1.0) of the
+time.  Thus it is easy to specify a time-dependent temperature.</p>
+<p>Rescaling is only performed if the difference between the current and
+desired temperatures is greater than the <em>window</em> value.  The amount
+of rescaling that is applied is a <em>fraction</em> (from 0.0 to 1.0) of the
 difference between the actual and desired temperature.  E.g. if
-<I>fraction</I> = 1.0, the temperature is reset to exactly the desired
-value.
-</P>
-<P>IMPORTANT NOTE: Unlike the <A HREF = "fix_nh.html">fix nvt</A> command which
+<em>fraction</em> = 1.0, the temperature is reset to exactly the desired
+value.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Unlike the <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> command which
 performs Nose/Hoover thermostatting AND time integration, this fix
 does NOT perform time integration.  It only modifies velocities to
 effect thermostatting.  Thus you must use a separate time integration
-fix, like <A HREF = "fix_nve.html">fix nve</A> to actually update the positions of
+fix, like <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> to actually update the positions of
 atoms using the modified velocities.  Likewise, this fix should not
 normally be used on atoms that also have their temperature controlled
-by another fix - e.g. by <A HREF = "fix_nh.html">fix nvt</A> or <A HREF = "fix_langevin.html">fix
-langevin</A> commands.
-</P>
-<P>See <A HREF = "Section_howto.html#howto_16">this howto section</A> of the manual for
+by another fix - e.g. by <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> or <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> commands.</p>
+</div>
+<p>See <a class="reference internal" href="Section_howto.html#howto-16"><span>this howto section</span></a> of the manual for
 a discussion of different ways to compute temperature and perform
-thermostatting.
-</P>
-<P>This fix computes a temperature each timestep.  To do this, the fix
-creates its own compute of style "temp", as if one of this command had
-been issued:
-</P>
-<PRE>compute fix-ID_temp group-ID temp 
-</PRE>
-<P>See the <A HREF = "compute_temp.html">compute temp</A> for details.  Note that the
-ID of the new compute is the fix-ID + underscore + "temp", and the
-group for the new compute is the same as the fix group.
-</P>
-<P>Note that this is NOT the compute used by thermodynamic output (see
-the <A HREF = "thermo_style.html">thermo_style</A> command) with ID = <I>thermo_temp</I>.
-This means you can change the attributes of this fix's temperature
+thermostatting.</p>
+<p>This fix computes a temperature each timestep.  To do this, the fix
+creates its own compute of style &#8220;temp&#8221;, as if one of this command had
+been issued:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute fix-ID_temp group-ID temp
+</pre></div>
+</div>
+<p>See the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> for details.  Note that the
+ID of the new compute is the fix-ID + underscore + &#8220;temp&#8221;, and the
+group for the new compute is the same as the fix group.</p>
+<p>Note that this is NOT the compute used by thermodynamic output (see
+the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command) with ID = <em>thermo_temp</em>.
+This means you can change the attributes of this fix&#8217;s temperature
 (e.g. its degrees-of-freedom) via the
-<A HREF = "compute_modify.html">compute_modify</A> command or print this temperature
-during thermodynamic output via the <A HREF = "thermo_style.html">thermo_style
-custom</A> command using the appropriate compute-ID.
-It also means that changing attributes of <I>thermo_temp</I> will have no
-effect on this fix.
-</P>
-<P>Like other fixes that perform thermostatting, this fix can be used
-with <A HREF = "compute.html">compute commands</A> that calculate a temperature
-after removing a "bias" from the atom velocities.  E.g. removing the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command or print this temperature
+during thermodynamic output via the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command using the appropriate compute-ID.
+It also means that changing attributes of <em>thermo_temp</em> will have no
+effect on this fix.</p>
+<p>Like other fixes that perform thermostatting, this fix can be used
+with <a class="reference internal" href="compute.html"><em>compute commands</em></a> that calculate a temperature
+after removing a &#8220;bias&#8221; from the atom velocities.  E.g. removing the
 center-of-mass velocity from a group of atoms or only calculating
 temperature on the x-component of velocity or only calculating
 temperature for atoms in a geometric region.  This is not done by
-default, but only if the <A HREF = "fix_modify.html">fix_modify</A> command is used
+default, but only if the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command is used
 to assign a temperature compute to this fix that includes such a bias
-term.  See the doc pages for individual <A HREF = "compute.html">compute
-commands</A> to determine which ones include a bias.  In
+term.  See the doc pages for individual <a class="reference internal" href="compute.html"><em>compute commands</em></a> to determine which ones include a bias.  In
 this case, the thermostat works in the following manner: the current
 temperature is calculated taking the bias into account, bias is
 removed from each atom, thermostatting is performed on the remaining
-thermal degrees of freedom, and the bias is added back in.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I> suffix are functionally the same as the
+thermal degrees of freedom, and the bias is added back in.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em> suffix are functionally the same as the
 corresponding style without the suffix.  They have been optimized to
 run faster, depending on your available hardware, as discussed in
-<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.  The
+<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.  The
 accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA package.  They are
-only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
-fix.  You can use it to assign a temperature <A HREF = "compute.html">compute</A>
+results, except for round-off and precision issues.</p>
+<p>These accelerated styles are part of the USER-CUDA package.  They are
+only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> option is supported by this
+fix.  You can use it to assign a temperature <a class="reference internal" href="compute.html"><em>compute</em></a>
 you have defined to this fix which will be used in its thermostatting
 procedure, as described above.  For consistency, the group used by
-this fix and by the compute should be the same.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+this fix and by the compute should be the same.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
 fix to add the energy change implied by a velocity rescaling to the
-system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
-output</A>.
-</P>
-<P>This fix computes a global scalar which can be accessed by various
-<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
+system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
+<p>This fix computes a global scalar which can be accessed by various
+<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
 cummulative energy change due to this fix.  The scalar value
-calculated by this fix is "extensive".
-</P>
-<P>This fix can ramp its target temperature over multiple runs, using the
-<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
-<A HREF = "run.html">run</A> command for details of how to do this.
-</P>
-<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_langevin.html">fix langevin</A>, <A HREF = "fix_nh.html">fix nvt</A>,
-<A HREF = "fix_modify.html">fix_modify</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+calculated by this fix is &#8220;extensive&#8221;.</p>
+<p>This fix can ramp its target temperature over multiple runs, using the
+<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
+<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
+<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>,
+<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
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+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
+            FILE_SUFFIX:'.html',
+            HAS_SOURCE:  true
+        };
+    </script>
+      <script type="text/javascript" src="_static/jquery.js"></script>
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+
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+    <script type="text/javascript" src="_static/js/theme.js"></script>
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+          SphinxRtdTheme.StickyNav.enable();
+      });
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+   
+
+</body>
+</html>
\ No newline at end of file
diff --git a/doc/fix_temp_rescale_eff.html b/doc/fix_temp_rescale_eff.html
index 038e181938..2db42a22d5 100644
--- a/doc/fix_temp_rescale_eff.html
+++ b/doc/fix_temp_rescale_eff.html
@@ -1,81 +1,253 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
+  <meta charset="utf-8">
+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
+  <title>fix temp/rescale/eff command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
+
+  
+  
+
+  
+
+  
+  
+    
+
+  
+
+  
+  
+    <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
+  
+
+  
+    <link rel="stylesheet" href="_static/sphinxcontrib-images/LightBox2/lightbox2/css/lightbox.css" type="text/css" />
+  
+
+  
+    <link rel="top" title="LAMMPS 15 May 2015 version documentation" href="index.html"/> 
+
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+
+</head>
+
+<body class="wy-body-for-nav" role="document">
+
+  <div class="wy-grid-for-nav">
+
+    
+    <nav data-toggle="wy-nav-shift" class="wy-nav-side">
+      <div class="wy-side-nav-search">
+        
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+        
+          <a href="Manual.html" class="icon icon-home"> LAMMPS
+        
+
+        
+        </a>
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+        
+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
+    <input type="hidden" name="check_keywords" value="yes" />
+    <input type="hidden" name="area" value="default" />
+  </form>
+</div>
+
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+      </div>
+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
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+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix temp/rescale/eff command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID temp/rescale/eff N Tstart Tstop window fraction 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>temp/rescale/eff = style name of this fix command
-<LI>N = perform rescaling every N steps 
-<LI>Tstart,Tstop = desired temperature at start/end of run (temperature units)
-<LI>window = only rescale if temperature is outside this window (temperature units)
-<LI>fraction = rescale to target temperature by this fraction 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 3 flow temp/rescale/eff 10 1.0 100.0 0.02 1.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Reset the temperature of a group of nuclei and electrons in the
-<A HREF = "pair_eff.html">electron force field</A> model by explicitly rescaling
-their velocities.
-</P>
-<P>The operation of this fix is exactly like that described by the <A HREF = "fix_temp_rescale.html">fix
-temp/rescale</A> command, except that the rescaling
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix temp/rescale/eff command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-temp-rescale-eff-command">
+<span id="index-0"></span><h1>fix temp/rescale/eff command<a class="headerlink" href="#fix-temp-rescale-eff-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID temp/rescale/eff N Tstart Tstop window fraction
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>temp/rescale/eff = style name of this fix command</li>
+<li>N = perform rescaling every N steps</li>
+<li>Tstart,Tstop = desired temperature at start/end of run (temperature units)</li>
+<li>window = only rescale if temperature is outside this window (temperature units)</li>
+<li>fraction = rescale to target temperature by this fraction</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 3 flow temp/rescale/eff 10 1.0 100.0 0.02 1.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Reset the temperature of a group of nuclei and electrons in the
+<a class="reference internal" href="pair_eff.html"><em>electron force field</em></a> model by explicitly rescaling
+their velocities.</p>
+<p>The operation of this fix is exactly like that described by the <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a> command, except that the rescaling
 is also applied to the radial electron velocity for electron
-particles.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>temp</I> option is supported by this
-fix.  You can use it to assign a temperature <A HREF = "compute.html">compute</A>
+particles.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>temp</em> option is supported by this
+fix.  You can use it to assign a temperature <a class="reference internal" href="compute.html"><em>compute</em></a>
 you have defined to this fix which will be used in its thermostatting
 procedure, as described above.  For consistency, the group used by
-this fix and by the compute should be the same.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+this fix and by the compute should be the same.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
 fix to add the energy change implied by a velocity rescaling to the
-system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
-output</A>.
-</P>
-<P>This fix computes a global scalar which can be accessed by various
-<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
+system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
+<p>This fix computes a global scalar which can be accessed by various
+<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
 cummulative energy change due to this fix.  The scalar value
-calculated by this fix is "extensive".
-</P>
-<P>This fix can ramp its target temperature over multiple runs, using the
-<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
-<A HREF = "run.html">run</A> command for details of how to do this.
-</P>
-<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the USER-EFF package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_langevin_eff.html">fix langevin/eff</A>, <A HREF = "fix_nh_eff.html">fix
-nvt/eff</A>, <A HREF = "fix_modify.html">fix_modify</A>,
-<A HREF = "fix_temp_rescale.html">fix_temp_rescale</A>,
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+calculated by this fix is &#8220;extensive&#8221;.</p>
+<p>This fix can ramp its target temperature over multiple runs, using the
+<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
+<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
+<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the USER-EFF package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_langevin_eff.html"><em>fix langevin/eff</em></a>, <a class="reference internal" href="fix_nh_eff.html"><em>fix nvt/eff</em></a>, <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a>,
+<a class="reference internal" href="fix_temp_rescale.html"><em>fix_temp_rescale</em></a>,</p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
+            FILE_SUFFIX:'.html',
+            HAS_SOURCE:  true
+        };
+    </script>
+      <script type="text/javascript" src="_static/jquery.js"></script>
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+
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+          SphinxRtdTheme.StickyNav.enable();
+      });
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+   
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+</html>
\ No newline at end of file
diff --git a/doc/fix_tfmc.html b/doc/fix_tfmc.html
index dd69b02f96..38ae722f70 100644
--- a/doc/fix_tfmc.html
+++ b/doc/fix_tfmc.html
@@ -1,56 +1,168 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
+  <meta charset="utf-8">
+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
+  <title>fix tfmc command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
+
+  
+  
+
+  
+
+  
+  
+    
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+
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+  
+    <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
+  
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+  
+    <link rel="stylesheet" href="_static/sphinxcontrib-images/LightBox2/lightbox2/css/lightbox.css" type="text/css" />
+  
+
+  
+    <link rel="top" title="LAMMPS 15 May 2015 version documentation" href="index.html"/> 
+
+  
+  <script src="_static/js/modernizr.min.js"></script>
+
+</head>
+
+<body class="wy-body-for-nav" role="document">
+
+  <div class="wy-grid-for-nav">
+
+    
+    <nav data-toggle="wy-nav-shift" class="wy-nav-side">
+      <div class="wy-side-nav-search">
+        
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+        
+          <a href="Manual.html" class="icon icon-home"> LAMMPS
+        
+
+        
+        </a>
+
+        
+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
+    <input type="hidden" name="check_keywords" value="yes" />
+    <input type="hidden" name="area" value="default" />
+  </form>
+</div>
+
+        
+      </div>
+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix tfmc command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID tfmc Delta Temp seed keyword value 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>tfmc = style name of this fix command 
-
-<LI>Delta = maximal displacement length (distance units) 
-
-<LI>Temp = imposed temperature of the system 
-
-<LI>seed = random number seed (positive integer) 
-
-<LI>zero or more keyword/arg pairs may be appended 
-
-<LI>keyword = <I>com</I> or <I>rot</I> 
-
-<PRE>  <I>com</I> args = xflag yflag zflag
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix tfmc command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-tfmc-command">
+<span id="index-0"></span><h1>fix tfmc command<a class="headerlink" href="#fix-tfmc-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID tfmc Delta Temp seed keyword value
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>tfmc = style name of this fix command</li>
+<li>Delta = maximal displacement length (distance units)</li>
+<li>Temp = imposed temperature of the system</li>
+<li>seed = random number seed (positive integer)</li>
+<li>zero or more keyword/arg pairs may be appended</li>
+<li>keyword = <em>com</em> or <em>rot</em></li>
+</ul>
+<pre class="literal-block">
+<em>com</em> args = xflag yflag zflag
     xflag,yflag,zflag = 0/1 to exclude/include each dimension
-  <I>rot</I> args = none 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all tfmc 0.1 1000.0 159345
-fix 1 all tfmc 0.05 600.0 658943 com 1 1 0 
-fix 1 all tfmc 0.1 750.0 387068 com 1 1 1 rot 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Perform uniform-acceptance force-bias Monte Carlo (fbMC) simulations,
+  <em>rot</em> args = none
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all tfmc 0.1 1000.0 159345
+fix 1 all tfmc 0.05 600.0 658943 com 1 1 0
+fix 1 all tfmc 0.1 750.0 387068 com 1 1 1 rot
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform uniform-acceptance force-bias Monte Carlo (fbMC) simulations,
 using the time-stamped force-bias Monte Carlo (tfMC) algorithm
-described in <A HREF = "#Mees">(Mees)</A> and <A HREF = "#Bal">(Bal)</A>.
-</P>
-<P>One successful use case of force-bias Monte Carlo methods is that they
+described in <a class="reference internal" href="#mees"><span>(Mees)</span></a> and <a class="reference internal" href="#bal"><span>(Bal)</span></a>.</p>
+<p>One successful use case of force-bias Monte Carlo methods is that they
 can be used to extend the time scale of atomistic simulations, in
 particular when long time scale relaxation effects must be considered;
-some interesting examples are given in the review by <A HREF = "#Neyts">(Neyts)</A>.
+some interesting examples are given in the review by <a class="reference internal" href="#neyts"><span>(Neyts)</span></a>.
 An example of a typical use case would be the modelling of chemical
 vapour deposition (CVD) processes on a surface, in which impacts by
 gas-phase species can be performed using MD, but subsequent relaxation
@@ -58,9 +170,8 @@ of the surface is too slow to be done using MD only. Using tfMC can
 allow for a much faster relaxation of the surface, so that higher
 fluxes can be used, effectively extending the time scale of the
 simulation. (Such an alternating simulation approach could be set up
-using a <A HREF = "jump.html">loop</A>.)
-</P>
-<P>The initial version of tfMC algorithm in <A HREF = "#Mees">(Mees)</A> contained an
+using a <a class="reference internal" href="jump.html"><em>loop</em></a>.)</p>
+<p>The initial version of tfMC algorithm in <a class="reference internal" href="#mees"><span>(Mees)</span></a> contained an
 estimation of the effective time scale of such a simulation, but it
 was later shown that the speed-up one can gain from a tfMC simulation
 is system- and process-dependent, ranging from none to several orders
@@ -70,99 +181,144 @@ orders of magnitude, whereas diffusion in the liquid phase is not
 accelerated at all. The observed pseudodynamics when using the tfMC
 method is not the actual dynamics one would obtain using MD, but the
 relative importance of processes can match the actual relative
-dynamics of the system quite well, provided <I>Delta</I> is chosen with
-care. Thus, the system's equilibrium is reached faster than in MD,
+dynamics of the system quite well, provided <em>Delta</em> is chosen with
+care. Thus, the system&#8217;s equilibrium is reached faster than in MD,
 along a path that is generally roughly similar to a typical MD
-simulation (but not necessarily so). See <A HREF = "#Bal">(Bal)</A> for details.
-</P>
-<P>Each step, all atoms in the selected group are displaced using the
+simulation (but not necessarily so). See <a class="reference internal" href="#bal"><span>(Bal)</span></a> for details.</p>
+<p>Each step, all atoms in the selected group are displaced using the
 stochastic tfMC algorithm, which is designed to sample the canonical
-(NVT) ensemble at the temperature <I>Temp</I>. Although tfMC is a Monte
+(NVT) ensemble at the temperature <em>Temp</em>. Although tfMC is a Monte
 Carlo algorithm and thus strictly speaking does not perform time
 integration, it is similar in the sense that it uses the forces on all
 atoms in order to update their positions. Therefore, it is implemented
 as a time integration fix, and no other fixes of this type (such as
-<A HREF = "fix_nve.html">fix nve</A>) should be used at the same time. Because
+<a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>) should be used at the same time. Because
 velocities do not play a role in this kind of Monte Carlo simulations,
-instantaneous temperatures as calculated by <A HREF = "compute_temp.html">temperature
-computes</A> or <A HREF = "thermo_style.html">thermodynamic
-output</A> have no meaning: the only relevant
-temperature is the sampling temperature <I>Temp</I>.  Similarly, performing
-tfMC simulations does not require setting a <A HREF = "timestep.html">timestep</A>
-and the <A HREF = "thermo_style.html">simulated time</A> as calculated by LAMMPS is
-meaningless.
-</P>
-<P>The critical parameter determining the success of a tfMC simulation is
-<I>Delta</I>, the maximal displacement length of the lightest element in
+instantaneous temperatures as calculated by <a class="reference internal" href="compute_temp.html"><em>temperature computes</em></a> or <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a> have no meaning: the only relevant
+temperature is the sampling temperature <em>Temp</em>.  Similarly, performing
+tfMC simulations does not require setting a <a class="reference internal" href="timestep.html"><em>timestep</em></a>
+and the <a class="reference internal" href="thermo_style.html"><em>simulated time</em></a> as calculated by LAMMPS is
+meaningless.</p>
+<p>The critical parameter determining the success of a tfMC simulation is
+<em>Delta</em>, the maximal displacement length of the lightest element in
 the system: the larger it is, the longer the effective time scale of
 the simulation will be (there is an approximately quadratic
-dependence). However, <I>Delta</I> must also be chosen sufficiently small
+dependence). However, <em>Delta</em> must also be chosen sufficiently small
 in order to comply with detailed balance; in general values between 5
 and 10 % of the nearest neighbor distance are found to be a good
 choice. For a more extensive discussion with specific examples, please
-refer to <A HREF = "#Bal">(Bal)</A>, which also describes how the code calculates
-element-specific maximal displacements from <I>Delta</I>, based on the
-fourth root of their mass.
-</P>
-<P>Because of the uncorrelated movements of the atoms, the center-of-mass
+refer to <a class="reference internal" href="#bal"><span>(Bal)</span></a>, which also describes how the code calculates
+element-specific maximal displacements from <em>Delta</em>, based on the
+fourth root of their mass.</p>
+<p>Because of the uncorrelated movements of the atoms, the center-of-mass
 of the fix group will not necessarily be stationary, just like its
-orientation. When the <I>com</I> keyword is used, all atom positions will
+orientation. When the <em>com</em> keyword is used, all atom positions will
 be shifted (after every tfMC iteration) in order to fix the position
 of the center-of-mass along the included directions, by setting the
-corresponding flag to 1. The <I>rot</I> keyword does the same for the
-rotational component of the tfMC displacements after every iteration.
-</P>
-<P>IMPORTANT NOTE: the <I>com</I> and <I>rot</I> keywords should not be used if an
+corresponding flag to 1. The <em>rot</em> keyword does the same for the
+rotational component of the tfMC displacements after every iteration.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">the <em>com</em> and <em>rot</em> keywords should not be used if an
 external force is acting on the specified fix group, along the
 included directions. This can be either a true external force (e.g.
-through <A HREF = "fix_wall.html">fix wall</A>) or forces due to the interaction
+through <a class="reference internal" href="fix_wall.html"><em>fix wall</em></a>) or forces due to the interaction
 with atoms not included in the fix group. This is because in such
 cases, translations or rotations of the fix group could be induced by
 these external forces, and removing them will lead to a violation of
-detailed balance.
-</P>
-<HR>
+detailed balance.</p>
+</div>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
+<p>None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options are relevant to this
+fix.</p>
+<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the MC package.  It is only enabled if LAMMPS was
+built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>This fix is not compatible with <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a>.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_gcmc.html"><em>fix gcmc</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option default is com = 0 0 0</p>
+<hr class="docutils" />
+<p id="bal"><strong>(Bal)</strong> K. M Bal and E. C. Neyts, J. Chem. Phys. 141, 204104 (2014).</p>
+<p id="mees"><strong>(Mees)</strong> M. J. Mees, G. Pourtois, E. C. Neyts, B. J. Thijsse, and
+A. Stesmans, Phys. Rev. B 85, 134301 (2012).</p>
+<p id="neyts"><strong>(Neyts)</strong> E. C. Neyts and A. Bogaerts, Theor. Chem. Acc. 132, 1320
+(2013).</p>
+</div>
+</div>
 
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.
-</P>
-<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
-fix.
-</P>
-<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the MC package.  It is only enabled if LAMMPS was
-built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>This fix is not compatible with <A HREF = "fix_shake.html">fix shake</A>. 
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_gcmc.html">fix gcmc</A>, <A HREF = "fix_nh.html">fix nvt</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option default is com = 0 0 0
-</P>
-<HR>
 
-<A NAME = "Bal"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Bal)</B> K. M Bal and E. C. Neyts, J. Chem. Phys. 141, 204104 (2014).
-</P>
-<A NAME = "Mees"></A>
+  <hr/>
 
-<P><B>(Mees)</B> M. J. Mees, G. Pourtois, E. C. Neyts, B. J. Thijsse, and
-A. Stesmans, Phys. Rev. B 85, 134301 (2012).
-</P>
-<A NAME = "Neyts"></A>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
 
-<P><B>(Neyts)</B> E. C. Neyts and A. Bogaerts, Theor. Chem. Acc. 132, 1320
-(2013).
-</P>
-</HTML>
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
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\ No newline at end of file
diff --git a/doc/fix_thermal_conductivity.html b/doc/fix_thermal_conductivity.html
index ec5fcc0407..31605861be 100644
--- a/doc/fix_thermal_conductivity.html
+++ b/doc/fix_thermal_conductivity.html
@@ -1,47 +1,159 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix thermal/conductivity command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID thermal/conductivity N edim Nbin keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>thermal/conductivity = style name of this fix command 
-
-<LI>N = perform kinetic energy exchange every N steps 
-
-<LI>edim = <I>x</I> or <I>y</I> or <I>z</I> = direction of kinetic energy transfer 
-
-<LI>Nbin = # of layers in edim direction (must be even number) 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>swap</I> 
-
-<PRE>  <I>swap</I> value = Nswap = number of swaps to perform every N steps 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all thermal/conductivity 100 z 20
-fix 1 all thermal/conductivity 50 z 20 swap 2 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Use the Muller-Plathe algorithm described in <A HREF = "#Muller-Plathe">this
-paper</A> to exchange kinetic energy between two particles
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix thermal/conductivity command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-thermal-conductivity-command">
+<span id="index-0"></span><h1>fix thermal/conductivity command<a class="headerlink" href="#fix-thermal-conductivity-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID thermal/conductivity N edim Nbin keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>thermal/conductivity = style name of this fix command</li>
+<li>N = perform kinetic energy exchange every N steps</li>
+<li>edim = <em>x</em> or <em>y</em> or <em>z</em> = direction of kinetic energy transfer</li>
+<li>Nbin = # of layers in edim direction (must be even number)</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>swap</em></li>
+</ul>
+<pre class="literal-block">
+<em>swap</em> value = Nswap = number of swaps to perform every N steps
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all thermal/conductivity 100 z 20
+fix 1 all thermal/conductivity 50 z 20 swap 2
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Use the Muller-Plathe algorithm described in <a class="reference internal" href="fix_viscosity.html#muller-plathe"><span>this paper</span></a> to exchange kinetic energy between two particles
 in different regions of the simulation box every N steps.  This
 induces a temperature gradient in the system.  As described below this
 enables the thermal conductivity of a material to be calculated.  This
@@ -50,18 +162,16 @@ NEMD) approach to computing thermal conductivity.  This is because the
 usual NEMD approach is to impose a temperature gradient on the system
 and measure the response as the resulting heat flux.  In the
 Muller-Plathe method, the heat flux is imposed, and the temperature
-gradient is the system's response.
-</P>
-<P>See the <A HREF = "compute_heat_flux.html">compute heat/flux</A> command for details
+gradient is the system&#8217;s response.</p>
+<p>See the <a class="reference internal" href="compute_heat_flux.html"><em>compute heat/flux</em></a> command for details
 on how to compute thermal conductivity in an alternate way, via the
-Green-Kubo formalism.
-</P>
-<P>The simulation box is divided into <I>Nbin</I> layers in the <I>edim</I>
+Green-Kubo formalism.</p>
+<p>The simulation box is divided into <em>Nbin</em> layers in the <em>edim</em>
 direction, where the layer 1 is at the low end of that dimension and
-the layer <I>Nbin</I> is at the high end.  Every N steps, Nswap pairs of
+the layer <em>Nbin</em> is at the high end.  Every N steps, Nswap pairs of
 atoms are chosen in the following manner.  Only atoms in the fix group
 are considered.  The hottest Nswap atoms in layer 1 are selected.
-Similarly, the coldest Nswap atoms in the "middle" layer (see below)
+Similarly, the coldest Nswap atoms in the &#8220;middle&#8221; layer (see below)
 are selected.  The two sets of Nswap atoms are paired up and their
 velocities are exchanged.  This effectively swaps their kinetic
 energies, assuming their masses are the same.  If the masses are
@@ -69,109 +179,157 @@ different, an exchange of velocities relative to center of mass motion
 of the 2 atoms is performed, to conserve kinetic energy.  Over time,
 this induces a temperature gradient in the system which can be
 measured using commands such as the following, which writes the
-temperature profile (assuming z = edim) to the file tmp.profile:
-</P>
-<PRE>compute   ke all ke/atom
+temperature profile (assuming z = edim) to the file tmp.profile:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute   ke all ke/atom
 variable  temp atom c_ke/1.5
-fix       3 all ave/spatial 10 100 1000 z lower 0.05 v_temp &
-            file tmp.profile units reduced 
-</PRE>
-<P>Note that by default, Nswap = 1, though this can be changed by the
-optional <I>swap</I> keyword.  Setting this parameter appropriately, in
+fix       3 all ave/spatial 10 100 1000 z lower 0.05 v_temp &amp;
+            file tmp.profile units reduced
+</pre></div>
+</div>
+<p>Note that by default, Nswap = 1, though this can be changed by the
+optional <em>swap</em> keyword.  Setting this parameter appropriately, in
 conjunction with the swap rate N, allows the heat flux to be adjusted
 across a wide range of values, and the kinetic energy to be exchanged
-in large chunks or more smoothly.
-</P>
-<P>The "middle" layer for velocity swapping is defined as the <I>Nbin</I>/2 +
-1 layer.  Thus if <I>Nbin</I> = 20, the two swapping layers are 1 and 11.
+in large chunks or more smoothly.</p>
+<p>The &#8220;middle&#8221; layer for velocity swapping is defined as the <em>Nbin</em>/2 +
+1 layer.  Thus if <em>Nbin</em> = 20, the two swapping layers are 1 and 11.
 This should lead to a symmetric temperature profile since the two
 layers are separated by the same distance in both directions in a
-periodic sense.  This is why <I>Nbin</I> is restricted to being an even
-number.
-</P>
-<P>As described below, the total kinetic energy transferred by these
+periodic sense.  This is why <em>Nbin</em> is restricted to being an even
+number.</p>
+<p>As described below, the total kinetic energy transferred by these
 swaps is computed by the fix and can be output.  Dividing this
 quantity by time and the cross-sectional area of the simulation box
 yields a heat flux.  The ratio of heat flux to the slope of the
 temperature profile is proportional to the thermal conductivity of the
-fluid, in appropriate units.  See the <A HREF = "#Muller-Plathe">Muller-Plathe
-paper</A> for details.
-</P>
-<P>IMPORTANT NOTE: If your system is periodic in the direction of the
+fluid, in appropriate units.  See the <a class="reference internal" href="fix_viscosity.html#muller-plathe"><span>Muller-Plathe paper</span></a> for details.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If your system is periodic in the direction of the
 heat flux, then the flux is going in 2 directions.  This means the
 effective heat flux in one direction is reduced by a factor of 2.  You
 will see this in the equations for thermal conductivity (kappa) in the
 Muller-Plathe paper.  LAMMPS is simply tallying kinetic energy which
 does not account for whether or not your system is periodic; you must
-use the value appropriately to yield a kappa for your system.
-</P>
-<P>IMPORTANT NOTE: After equilibration, if the temperature gradient you
+use the value appropriately to yield a kappa for your system.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">After equilibration, if the temperature gradient you
 observe is not linear, then you are likely swapping energy too
 frequently and are not in a regime of linear response.  In this case
 you cannot accurately infer a thermal conductivity and should try
-increasing the Nevery parameter.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
-are relevant to this fix.
-</P>
-<P>This fix computes a global scalar which can be accessed by various
-<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
+increasing the Nevery parameter.</p>
+</div>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+are relevant to this fix.</p>
+<p>This fix computes a global scalar which can be accessed by various
+<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
 cummulative kinetic energy transferred between the bottom and middle
-of the simulation box (in the <I>edim</I> direction) is stored as a scalar
+of the simulation box (in the <em>edim</em> direction) is stored as a scalar
 quantity by this fix.  This quantity is zeroed when the fix is defined
 and accumlates thereafter, once every N steps.  The units of the
-quantity are energy; see the <A HREF = "units.html">units</A> command for details.
-The scalar value calculated by this fix is "intensive".
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the MISC package.  It is only enabled if LAMMPS
-was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>Swaps conserve both momentum and kinetic energy, even if the masses of
+quantity are energy; see the <a class="reference internal" href="units.html"><em>units</em></a> command for details.
+The scalar value calculated by this fix is &#8220;intensive&#8221;.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the MISC package.  It is only enabled if LAMMPS
+was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>Swaps conserve both momentum and kinetic energy, even if the masses of
 the swapped atoms are not equal.  Thus you should not need to
 thermostat the system.  If you do use a thermostat, you may want to
-apply it only to the non-swapped dimensions (other than <I>vdim</I>).
-</P>
-<P>LAMMPS does not check, but you should not use this fix to swap the
+apply it only to the non-swapped dimensions (other than <em>vdim</em>).</p>
+<p>LAMMPS does not check, but you should not use this fix to swap the
 kinetic energy of atoms that are in constrained molecules, e.g. via
-<A HREF = "fix_shake.html">fix shake</A> or <A HREF = "fix_rigid.html">fix rigid</A>.  This is
+<a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> or <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This is
 because application of the constraints will alter the amount of
 transferred momentum.  You should, however, be able to use flexible
-molecules.  See the <A HREF = "#Zhang">Zhang paper</A> for a discussion and results
-of this idea.
-</P>
-<P>When running a simulation with large, massive particles or molecules
+molecules.  See the <a class="reference internal" href="pair_gran.html#zhang"><span>Zhang paper</span></a> for a discussion and results
+of this idea.</p>
+<p>When running a simulation with large, massive particles or molecules
 in a background solvent, you may want to only exchange kinetic energy
-bewteen solvent particles.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_ave_spatial.html">fix ave/spatial</A>, <A HREF = "fix_viscosity.html">fix
-viscosity</A>, <A HREF = "compute_heat_flux.html">compute
-heat/flux</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are swap = 1.
-</P>
-<HR>
+bewteen solvent particles.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>, <a class="reference internal" href="fix_viscosity.html"><em>fix viscosity</em></a>, <a class="reference internal" href="compute_heat_flux.html"><em>compute heat/flux</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are swap = 1.</p>
+<hr class="docutils" />
+<p id="muller-plathe"><strong>(Muller-Plathe)</strong> Muller-Plathe, J Chem Phys, 106, 6082 (1997).</p>
+<p id="zhang"><strong>(Zhang)</strong> Zhang, Lussetti, de Souza, Muller-Plathe, J Phys Chem B,
+109, 15060-15067 (2005).</p>
+</div>
+</div>
 
-<A NAME = "Muller-Plathe"></A>
 
-<P><B>(Muller-Plathe)</B> Muller-Plathe, J Chem Phys, 106, 6082 (1997).
-</P>
-<A NAME = "Zhang"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Zhang)</B> Zhang, Lussetti, de Souza, Muller-Plathe, J Phys Chem B,
-109, 15060-15067 (2005).
-</P>
-</HTML>
+  <hr/>
+
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+    <p>
+        &copy; Copyright .
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\ No newline at end of file
diff --git a/doc/fix_ti_rs.html b/doc/fix_ti_rs.html
index c6f60635ec..64bbf0f477 100644
--- a/doc/fix_ti_rs.html
+++ b/doc/fix_ti_rs.html
@@ -1,156 +1,298 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
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-
-
-<HR>
-
-<H3>fix ti/rs command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID ti/rs lambda_initial lambda_final t_switch t_equil keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>ti/rs = style name of this fix command 
-
-<LI>lambda_initial/lambda_final = initial/final values of the coupling parameter 
-
-<LI>t_switch/t_equil = number of steps of the switching/equilibration procedure 
-
-<LI>keyword = <I>function</I> 
-
-<PRE>  <I>function</I> value = function-ID
-    function-ID = ID of the switching function (1, 2 or 3) 
-</PRE>
-
-</UL>
-<P><B>Example:</B>
-</P>
-<PRE>fix ref all ti/rs 50.0 2000 1000 
-fix vf vacancy ti/rs 10.0 70000 50000 function 2 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This fix allows you to compute the free energy temperature dependence
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+        
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+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-ti-rs-command">
+<span id="index-0"></span><h1>fix ti/rs command<a class="headerlink" href="#fix-ti-rs-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID ti/rs lambda_initial lambda_final t_switch t_equil keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>ti/rs = style name of this fix command</li>
+<li>lambda_initial/lambda_final = initial/final values of the coupling parameter</li>
+<li>t_switch/t_equil = number of steps of the switching/equilibration procedure</li>
+<li>keyword = <em>function</em></li>
+</ul>
+<pre class="literal-block">
+<em>function</em> value = function-ID
+    function-ID = ID of the switching function (1, 2 or 3)
+</pre>
+<p><strong>Example:</strong></p>
+<div class="highlight-python"><div class="highlight"><pre>fix ref all ti/rs 50.0 2000 1000
+fix vf vacancy ti/rs 10.0 70000 50000 function 2
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This fix allows you to compute the free energy temperature dependence
 by performing a thermodynamic integration procedure known as
-Reversible Scaling <A HREF = "#deKoning99">(de Koning99,</A> <A HREF = "#deKoning00a"">de
-Koning00a)</A>. The thermodynamic integration is performed
+Reversible Scaling <a class="reference internal" href="#dekoning99"><span>(de Koning99,</span></a> <span class="xref std std-ref">de Koning00a)</span>. The thermodynamic integration is performed
 using the nonequilibrium method of Adiabatic Switching
-<A HREF = "#Watanabe">(Watanabe,</A> <A HREF = "#deKoning96">de Koning96)</A>.
-</P>
-<P>The forces on the atoms are dynamically scaled during the simulation,
-the rescaling is done in the following manner:
-</P>
-<CENTER><IMG SRC = "Eqs/fix_ti_rs_force.jpg">
-</CENTER>
-<P>where F_int is the total force on the atoms due to the interatomic
+<a class="reference internal" href="fix_ti_spring.html#watanabe"><span>(Watanabe,</span></a> <a class="reference internal" href="fix_ti_spring.html#dekoning96"><span>de Koning96)</span></a>.</p>
+<p>The forces on the atoms are dynamically scaled during the simulation,
+the rescaling is done in the following manner:</p>
+<img alt="_images/fix_ti_rs_force.jpg" class="align-center" src="_images/fix_ti_rs_force.jpg" />
+<p>where F_int is the total force on the atoms due to the interatomic
 potential and lambda is the coupling parameter of the thermodynamic
-integration.
-</P>
-<P>The fix acts as follows: during the first <I>t_equil</I> steps after the
-fix is defined the value of lambda is <I>lambda_initial</I> , this is the
-period to equilibrate the system in the lambda = <I>lambda_initial</I>
+integration.</p>
+<p>The fix acts as follows: during the first <em>t_equil</em> steps after the
+fix is defined the value of lambda is <em>lambda_initial</em> , this is the
+period to equilibrate the system in the lambda = <em>lambda_initial</em>
 state. After this the value of lambda changes continuously from
-<I>lambda_initial</I> to <I>lambda_final</I> according to the function defined
-using the keyword <I>function</I> (described below), this is done in
-<I>t_switch</I> steps. Then comes the second equilibration period of
-<I>t_equil</I> to equilibrate the system in the lambda = <I>lambda_final</I>
-state. After that the switching back to the lambda = <I>lambda_initial</I>
-state is done using <I>t_switch</I> timesteps and following the same
+<em>lambda_initial</em> to <em>lambda_final</em> according to the function defined
+using the keyword <em>function</em> (described below), this is done in
+<em>t_switch</em> steps. Then comes the second equilibration period of
+<em>t_equil</em> to equilibrate the system in the lambda = <em>lambda_final</em>
+state. After that the switching back to the lambda = <em>lambda_initial</em>
+state is done using <em>t_switch</em> timesteps and following the same
 switching function. After this period the value of lambda is kept
-equal to <I>lambda_initial</I> indefinitely or until a <A HREF = "unfix.html">unfix</A>
-erase the fix.
-</P>
-<P>The description of thermodynamic integration in both directions is
-done in <A HREF = "#deKoning00b">de Koning00b</A>, the main reason is to try to
-eliminate the dissipated heat due to the nonequilibrium process.
-</P>
-<P>The <I>function</I> keyword allows the use of three different switching
-rates. The option <I>1</I> results in a constant rescaling where the lambda
+equal to <em>lambda_initial</em> indefinitely or until a <a class="reference internal" href="unfix.html"><em>unfix</em></a>
+erase the fix.</p>
+<p>The description of thermodynamic integration in both directions is
+done in <a class="reference internal" href="#dekoning00b"><span>de Koning00b</span></a>, the main reason is to try to
+eliminate the dissipated heat due to the nonequilibrium process.</p>
+<p>The <em>function</em> keyword allows the use of three different switching
+rates. The option <em>1</em> results in a constant rescaling where the lambda
 parameter changes at a constant rate during the switching time
-according to the switching function
-</P>
-<CENTER><IMG SRC = "Eqs/fix_ti_rs_function_1.jpg">
-</CENTER>
-<P>where tau is the scaled time variable t/t_switch. This switching
+according to the switching function</p>
+<img alt="_images/fix_ti_rs_function_1.jpg" class="align-center" src="_images/fix_ti_rs_function_1.jpg" />
+<p>where tau is the scaled time variable t/t_switch. This switching
 function has the characteristic that the temperature scaling is faster
 at temperatures closer to the final temperature of the procedure. The
-option number <I>2</I> performs the switching at a rate defined by the
-following switching function
-</P>
-<CENTER><IMG SRC = "Eqs/fix_ti_rs_function_2.jpg">
-</CENTER>
-<P>This switching function has the characteristic that the temperature
+option number <em>2</em> performs the switching at a rate defined by the
+following switching function</p>
+<img alt="_images/fix_ti_rs_function_2.jpg" class="align-center" src="_images/fix_ti_rs_function_2.jpg" />
+<p>This switching function has the characteristic that the temperature
 scaling occurs at a constant rate during all the procedure. The option
-number <I>3</I> performs the switching at a rate defined by the following
-switching function
-</P>
-<CENTER><IMG SRC = "Eqs/fix_ti_rs_function_3.jpg">
-</CENTER>
-<P>This switching function has the characteristic that the temperature
+number <em>3</em> performs the switching at a rate defined by the following
+switching function</p>
+<img alt="_images/fix_ti_rs_function_3.jpg" class="align-center" src="_images/fix_ti_rs_function_3.jpg" />
+<p>This switching function has the characteristic that the temperature
 scaling is faster at temperatures closer to the initial temperature of
-the procedure.
-</P>
-<P>An example script using this command is provided in the
-examples/USER/misc/ti directory.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.
-</P>
-<P>This fix computes a global vector quantitie which can be accessed by
-various <A HREF = "Section_howto.html#howto_15">output commands</A>. The vector has
+the procedure.</p>
+<p>An example script using this command is provided in the
+examples/USER/misc/ti directory.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
+<p>This fix computes a global vector quantitie which can be accessed by
+various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>. The vector has
 2 positions, the first one is the coupling parameter lambda and the
 second one is the time derivative of lambda. The scalar and vector
-values calculated by this fix are "extensive".
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.
-</P>
-<P>The forces due to this fix are imposed during an energy minimization,
-invoked by the <A HREF = "minimize.html">minimize</A> command.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_ti_spring.html">fix ti/spring</A>
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This command is part of the USER-MISC package.  It is only enabled if
-LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Default:</B>
-</P>
-<P>The keyword default is function = 1.
-</P>
-<HR>
+values calculated by this fix are &#8220;extensive&#8221;.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
+<p>The forces due to this fix are imposed during an energy minimization,
+invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_ti_spring.html"><em>fix ti/spring</em></a></p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command is part of the USER-MISC package.  It is only enabled if
+LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The keyword default is function = 1.</p>
+<hr class="docutils" />
+<p id="dekoning99"><strong>(de Koning 99)</strong> M. de Koning, A. Antonelli and S. Yip, Phys Rev Lett, 83, 3973 (1999).</p>
+<p id="watanabe"><strong>(Watanabe)</strong> M. Watanabe and W. P. Reinhardt, Phys Rev Lett, 65, 3301 (1990).</p>
+<p id="dekoning96"><strong>(de Koning 96)</strong> M. de Koning and A. Antonelli, Phys Rev E, 53, 465 (1996).</p>
+<p id="dekoning00a"><strong>(de Koning 00a)</strong> M. de Koning, A. Antonelli and S. Yip, J Chem Phys, 115, 11025 (2000).</p>
+<p id="dekoning00b"><strong>(de Koning 00b)</strong> M. de Koning et al., Computing in Science &amp; Engineering, 2, 88 (2000).</p>
+</div>
+</div>
 
-<A NAME = "deKoning99"></A>
 
-<P><B>(de Koning 99)</B> M. de Koning, A. Antonelli and S. Yip, Phys Rev Lett, 83, 3973 (1999).
-</P>
-<A NAME = "Watanabe"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Watanabe)</B> M. Watanabe and W. P. Reinhardt, Phys Rev Lett, 65, 3301 (1990).
-</P>
-<A NAME = "deKoning96"></A>
+  <hr/>
 
-<P><B>(de Koning 96)</B> M. de Koning and A. Antonelli, Phys Rev E, 53, 465 (1996).
-</P>
-<A NAME = "deKoning00a"></A>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
 
-<P><B>(de Koning 00a)</B> M. de Koning, A. Antonelli and S. Yip, J Chem Phys, 115, 11025 (2000).
-</P>
-<A NAME = "deKoning00b"></A>
+</footer>
 
-<P><B>(de Koning 00b)</B> M. de Koning et al., Computing in Science & Engineering, 2, 88 (2000).
-</P>
-</HTML>
+        </div>
+      </div>
+
+    </section>
+
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+  
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diff --git a/doc/fix_ti_spring.html b/doc/fix_ti_spring.html
index 7aa8255b43..22a08955ea 100644
--- a/doc/fix_ti_spring.html
+++ b/doc/fix_ti_spring.html
@@ -1,175 +1,322 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>fix ti/spring command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID ti/spring K t_switch t_equil keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>ti/spring = style name of this fix command 
-
-<LI>K = spring constant (force/distance units) 
-
-<LI>t_switch/t_equil = number of steps of the switching/equilibration procedure 
-
-<LI>zero or more keyword/value pairs may be appended to args 
-
-<LI>keyword = <I>function</I> 
-
-<PRE>  <I>function</I> value = function-ID 
-    function-ID = ID of the switching function (1 or 2) 
-</PRE>
-
-</UL>
-<P><B>Example:</B>
-</P>
-<PRE>fix ref all ti/spring 50.0 2000 1000 function 2 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This fix allows you to compute the free energy of solids by performing
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix ti/spring command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-ti-spring-command">
+<span id="index-0"></span><h1>fix ti/spring command<a class="headerlink" href="#fix-ti-spring-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID ti/spring K t_switch t_equil keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>ti/spring = style name of this fix command</li>
+<li>K = spring constant (force/distance units)</li>
+<li>t_switch/t_equil = number of steps of the switching/equilibration procedure</li>
+<li>zero or more keyword/value pairs may be appended to args</li>
+<li>keyword = <em>function</em></li>
+</ul>
+<pre class="literal-block">
+<em>function</em> value = function-ID
+    function-ID = ID of the switching function (1 or 2)
+</pre>
+<p><strong>Example:</strong></p>
+<div class="highlight-python"><div class="highlight"><pre>fix ref all ti/spring 50.0 2000 1000 function 2
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This fix allows you to compute the free energy of solids by performing
 a thermodynamic integration between the solid of interest and an
-Einstein crystal <A HREF = "#Frenkel">(Frenkel)</A>. The thermodynamic integration
+Einstein crystal <a class="reference internal" href="#frenkel"><span>(Frenkel)</span></a>. The thermodynamic integration
 is performed using the nonequilibrium method of Adiabatic Switching
-<A HREF = "#Watanabe">(Watanabe,</A> <A HREF = "#deKoning96">de Koning96)</A>.
-</P>
-<P>A spring force is applied independently to each atom in the group to
+<a class="reference internal" href="#watanabe"><span>(Watanabe,</span></a> <a class="reference internal" href="#dekoning96"><span>de Koning96)</span></a>.</p>
+<p>A spring force is applied independently to each atom in the group to
 tether it to its initial position. The initial position for each atom
 is its location at the time the fix command was issued. More details
-about the springs are available in <A HREF = "fix_spring_self.html">fix
-spring/self</A>. The forces on the atoms are
+about the springs are available in <a class="reference internal" href="fix_spring_self.html"><em>fix spring/self</em></a>. The forces on the atoms are
 dynamically scaled during the simulation, the rescaling is done in the
-following manner:
-</P>
-<CENTER><IMG SRC = "Eqs/fix_ti_spring_force.jpg">
-</CENTER>
-<P>where F_harm is the force due to the springs, F_solid is the total
+following manner:</p>
+<img alt="_images/fix_ti_spring_force.jpg" class="align-center" src="_images/fix_ti_spring_force.jpg" />
+<p>where F_harm is the force due to the springs, F_solid is the total
 force on the atoms due to the interatomic potential and lambda is the
-coupling parameter of the thermodynamic integration.
-</P>
-<P>The fix acts as follows: during the first <I>t_equil</I> steps after the
+coupling parameter of the thermodynamic integration.</p>
+<p>The fix acts as follows: during the first <em>t_equil</em> steps after the
 fix is defined the value of lambda is zero, this is the period to
 equilibrate the system in the lambda = 0 state. After this the value
 of lambda changes continuously from 0 to 1 according to the function
-defined using the keyword <I>function</I> (described below), this is done
-in <I>t_switch</I> steps. Then comes the second equilibration period of
-<I>t_equil</I> to equilibrate the system in the lambda = 1 state. After
+defined using the keyword <em>function</em> (described below), this is done
+in <em>t_switch</em> steps. Then comes the second equilibration period of
+<em>t_equil</em> to equilibrate the system in the lambda = 1 state. After
 that the switching back to the lambda = 0 state is made using
-<I>t_switch</I> timesteps and following the same switching function. After
+<em>t_switch</em> timesteps and following the same switching function. After
 this period the value of lambda is kept equal to zero and the fix has
-no action in the dynamics of the system anymore.
-</P>
-<P>The description of thermodynamic integration in both directions is
-done in <A HREF = "#deKoning97">de Koning97</A>, the main reason is to try to
-eliminate the dissipated heat due to the nonequilibrium process.
-</P>
-<P>The <I>function</I> keyword allows the use of two different switching
-rates, the option <I>1</I> results in a constant rescaling where the lambda
+no action in the dynamics of the system anymore.</p>
+<p>The description of thermodynamic integration in both directions is
+done in <a class="reference internal" href="#dekoning97"><span>de Koning97</span></a>, the main reason is to try to
+eliminate the dissipated heat due to the nonequilibrium process.</p>
+<p>The <em>function</em> keyword allows the use of two different switching
+rates, the option <em>1</em> results in a constant rescaling where the lambda
 parameter changes at a constant rate during the switching time
-according to the switching function
-</P>
-<CENTER><IMG SRC = "Eqs/fix_ti_spring_function_1.jpg">
-</CENTER>
-<P>where tau is the scaled time variable t/t_switch. The option number
-<I>2</I> performs the switching at a rate defined by the following
-switching function
-</P>
-<CENTER><IMG SRC = "Eqs/fix_ti_spring_function_2.jpg">
-</CENTER>
-<P>This function has zero slope as lambda approaches its extreme values
-(0 and 1), according to (<A HREF = "#deKoning96">de Koning96)</A> this results in
+according to the switching function</p>
+<img alt="_images/fix_ti_spring_function_1.jpg" class="align-center" src="_images/fix_ti_spring_function_1.jpg" />
+<p>where tau is the scaled time variable t/t_switch. The option number
+<em>2</em> performs the switching at a rate defined by the following
+switching function</p>
+<img alt="_images/fix_ti_spring_function_2.jpg" class="align-center" src="_images/fix_ti_spring_function_2.jpg" />
+<p>This function has zero slope as lambda approaches its extreme values
+(0 and 1), according to (<a class="reference internal" href="#dekoning96"><span>de Koning96)</span></a> this results in
 smaller fluctuations on the integral to be computed on the
-thermodynamic integration.
-</P>
-<P>IMPORTANT NOTE: It is importante to keep the center of mass fixed
+thermodynamic integration.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">It is importante to keep the center of mass fixed
 during the thermodynamic integration, a non-zero total velocity will
 result in divergencies during the integration due to the fact that the
-atoms are 'attatched' to its equilibrium positions by the Einstein
-crystal. Check the option <I>zero</I> of <A HREF = "fix_langevin_html">fix langevin</A>
-and <A HREF = "velocity.html">velocity</A>. The use of the Nose-Hoover thermostat
-(<A HREF = "fix_nvt.html">fix nvt</A>) is NOT recommended due to its well documented
+atoms are &#8216;attatched&#8217; to its equilibrium positions by the Einstein
+crystal. Check the option <em>zero</em> of <a class="reference external" href="fix_langevin_html">fix langevin</a>
+and <a class="reference internal" href="velocity.html"><em>velocity</em></a>. The use of the Nose-Hoover thermostat
+(<code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">nvt</span></code>) is NOT recommended due to its well documented
 issues with the canonical sampling of harmonic degrees of freedom
-(notice that the <I>chain</I> option will NOT solve this problem). The
-Langevin thermostat (<A HREF = "fix_langevin.html"">fix langevin</A>) works fine.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>This fix writes the original coordinates of tethered atoms to <A HREF = "restart.html">binary
-restart files</A>, so that the spring effect will be the
-same in a restarted simulation. See the <A HREF = "read_restart.html">read
-restart</A> command for info on how to re-specify a fix
+(notice that the <em>chain</em> option will NOT solve this problem). The
+Langevin thermostat (<a class="reference external" href="fix_langevin.html&quot;">fix langevin</a>) works fine.</p>
+</div>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>This fix writes the original coordinates of tethered atoms to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so that the spring effect will be the
+same in a restarted simulation. See the <a class="reference internal" href="read_restart.html"><em>read restart</em></a> command for info on how to re-specify a fix
 in an input script that reads a restart file, so that the operation of
-the fix continues in an uninterrupted fashion.
-</P>
-<P>The <A HREF = "fix_modify.html">fix modify</A> <I>energy</I> option is supported by this
-fix to add the energy stored in the per-atom springs to the system's
-potential energy as part of <A HREF = "thermo_style.html">thermodynamic output</A>.
-</P>
-<P>This fix computes a global scalar and a global vector quantities which
-can be accessed by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  The scalar is an energy which
+the fix continues in an uninterrupted fashion.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix modify</em></a> <em>energy</em> option is supported by this
+fix to add the energy stored in the per-atom springs to the system&#8217;s
+potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
+<p>This fix computes a global scalar and a global vector quantities which
+can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is an energy which
 is the sum of the spring energy for each atom, where the per-atom
 energy is 0.5 * K * r^2. The vector has 2 positions, the first one is
 the coupling parameter lambda and the second one is the time
 derivative of lambda. The scalar and vector values calculated by this
-fix are "extensive".
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.
-</P>
-<P>The forces due to this fix are imposed during an energy minimization,
-invoked by the <A HREF = "minimize.html">minimize</A> command.
-</P>
-<P>IMPORTANT NOTE: If you want the per-atom spring energy to be included
+fix are &#8220;extensive&#8221;.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
+<p>The forces due to this fix are imposed during an energy minimization,
+invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you want the per-atom spring energy to be included
 in the total potential energy of the system (the quantity being
-minimized), you MUST enable the <A HREF = "fix_modify.html">fix modify</A> <I>energy</I>
-option for this fix.
-</P>
-<P>An example script using this command is provided in the
-examples/USER/misc/ti directory.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_spring.html">fix spring</A>, <A HREF = "fix_ti_rs.html">fix ti/rs</A>
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This command is part of the USER-MISC package.  It is only enabled if
-LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Default:</B>
-</P>
-<P>The keyword default is function = 1.
-</P>
-<HR>
+minimized), you MUST enable the <a class="reference internal" href="fix_modify.html"><em>fix modify</em></a> <em>energy</em>
+option for this fix.</p>
+</div>
+<p>An example script using this command is provided in the
+examples/USER/misc/ti directory.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_spring.html"><em>fix spring</em></a>, <a class="reference internal" href="fix_ti_rs.html"><em>fix ti/rs</em></a></p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command is part of the USER-MISC package.  It is only enabled if
+LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The keyword default is function = 1.</p>
+<hr class="docutils" />
+<p id="frenkel"><strong>(Frenkel)</strong> Daan Frenkel and Anthony J. C. Ladd, J. Chem. Phys. 81, 3188
+(1984).</p>
+<p id="watanabe"><strong>(Watanabe)</strong> M. Watanabe and W. P. Reinhardt, Phys Rev Lett, 65, 3301 (1990).</p>
+<p id="dekoning96"><strong>(de Koning 96)</strong> M. de Koning and A. Antonelli, Phys Rev E, 53, 465 (1996).</p>
+<p id="dekoning97"><strong>(de Koning 97)</strong> M. de Koning and A. Antonelli, Phys Rev B, 55, 735 (1997).</p>
+</div>
+</div>
 
-<A NAME = "Frenkel"></A>
 
-<P><B>(Frenkel)</B> Daan Frenkel and Anthony J. C. Ladd, J. Chem. Phys. 81, 3188
-(1984).
-</P>
-<A NAME = "Watanabe"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Watanabe)</B> M. Watanabe and W. P. Reinhardt, Phys Rev Lett, 65, 3301 (1990).
-</P>
-<A NAME = "deKoning96"></A>
+  <hr/>
 
-<P><B>(de Koning 96)</B> M. de Koning and A. Antonelli, Phys Rev E, 53, 465 (1996).
-</P>
-<A NAME = "deKoning97"></A>
+  <div role="contentinfo">
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+        &copy; Copyright .
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-<P><B>(de Koning 97)</B> M. de Koning and A. Antonelli, Phys Rev B, 55, 735 (1997).
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diff --git a/doc/fix_tmd.html b/doc/fix_tmd.html
index c365365f4b..789a380e93 100644
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+++ b/doc/fix_tmd.html
@@ -1,138 +1,298 @@
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-
-
-<HR>
-
-<H3>fix tmd command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID tmd rho_final file1 N file2 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>tmd = style name of this fix command
-<LI>rho_final = desired value of rho at the end of the run (distance units)
-<LI>file1 = filename to read target structure from
-<LI>N = dump TMD statistics every this many timesteps, 0 = no dump
-<LI>file2 = filename to write TMD statistics to (only needed if N > 0) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all nve
-fix 2 tmdatoms tmd 1.0 target_file 100 tmd_dump_file 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Perform targeted molecular dynamics (TMD) on a group of atoms.  A
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix tmd command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-tmd-command">
+<span id="index-0"></span><h1>fix tmd command<a class="headerlink" href="#fix-tmd-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID tmd rho_final file1 N file2
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>tmd = style name of this fix command</li>
+<li>rho_final = desired value of rho at the end of the run (distance units)</li>
+<li>file1 = filename to read target structure from</li>
+<li>N = dump TMD statistics every this many timesteps, 0 = no dump</li>
+<li>file2 = filename to write TMD statistics to (only needed if N &gt; 0)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all nve
+fix 2 tmdatoms tmd 1.0 target_file 100 tmd_dump_file
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform targeted molecular dynamics (TMD) on a group of atoms.  A
 holonomic constraint is used to force the atoms to move towards (or
-away from) the target configuration.  The parameter "rho" is
+away from) the target configuration.  The parameter &#8220;rho&#8221; is
 monotonically decreased (or increased) from its initial value to
-rho_final at the end of the run.
-</P>
-<P>Rho has distance units and is a measure of the root-mean-squared
+rho_final at the end of the run.</p>
+<p>Rho has distance units and is a measure of the root-mean-squared
 distance (RMSD) between the current configuration of the atoms in the
 group and the target coordinates listed in file1.  Thus a value of
 rho_final = 0.0 means move the atoms all the way to the final
-structure during the course of the run.
-</P>
-<P>The target file1 can be ASCII text or a gzipped text file (detected by
-a .gz suffix).  The format of the target file1 is as follows:
-</P>
-<PRE>0.0 25.0 xlo xhi
+structure during the course of the run.</p>
+<p>The target file1 can be ASCII text or a gzipped text file (detected by
+a .gz suffix).  The format of the target file1 is as follows:</p>
+<div class="highlight-python"><div class="highlight"><pre>0.0 25.0 xlo xhi
 0.0 25.0 ylo yhi
 0.0 25.0 zlo zhi
 125     24.97311   1.69005     23.46956 0 0 -1
 126     1.94691    2.79640     1.92799  1 0 0
 127     0.15906    3.46099     0.79121  1 0 0
-... 
-</PRE>
-<P>The first 3 lines may or may not be needed, depending on the format of
+...
+</pre></div>
+</div>
+<p>The first 3 lines may or may not be needed, depending on the format of
 the atoms to follow.  If image flags are included with the atoms, the
 1st 3 lo/hi lines must appear in the file.  If image flags are not
 included, the 1st 3 lines should not appear.  The 3 lines contain the
 simulation box dimensions for the atom coordinates, in the same format
-as in a LAMMPS data file (see the <A HREF = "read_data.html">read_data</A> command).
-</P>
-<P>The remaining lines each contain an atom ID and its target x,y,z
+as in a LAMMPS data file (see the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command).</p>
+<p>The remaining lines each contain an atom ID and its target x,y,z
 coordinates.  The atom lines (all or none of them) can optionally be
 followed by 3 integer values: nx,ny,nz.  For periodic dimensions, they
 specify which image of the box the atom is considered to be in, i.e. a
 value of N (positive or negative) means add N times the box length to
-the coordinate to get the true value.
-</P>
-<P>The atom lines can be listed in any order, but every atom in the group
+the coordinate to get the true value.</p>
+<p>The atom lines can be listed in any order, but every atom in the group
 must be listed in the file.  Atoms not in the fix group may also be
-listed; they will be ignored.
-</P>
-<P>TMD statistics are written to file2 every N timesteps, unless N is
-specified as 0, which means no statistics.
-</P>
-<P>The atoms in the fix tmd group should be integrated (via a fix nve,
-nvt, npt) along with other atoms in the system.
-</P>
-<P>Restarts can be used with a fix tmd command.  For example, imagine a
+listed; they will be ignored.</p>
+<p>TMD statistics are written to file2 every N timesteps, unless N is
+specified as 0, which means no statistics.</p>
+<p>The atoms in the fix tmd group should be integrated (via a fix nve,
+nvt, npt) along with other atoms in the system.</p>
+<p>Restarts can be used with a fix tmd command.  For example, imagine a
 10000 timestep run with a rho_initial = 11 and a rho_final = 1.  If a
 restart file was written after 2000 time steps, then the configuration
 in the file would have a rho value of 9.  A new 8000 time step run
 could be performed with the same rho_final = 1 to complete the
 conformational change at the same transition rate.  Note that for
 restarted runs, the name of the TMD statistics file should be changed
-to prevent it being overwritten.
-</P>
-<P>For more information about TMD, see <A HREF = "#Schlitter1">(Schlitter1)</A> and
-<A HREF = "#Schlitter2">(Schlitter2)</A>.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+to prevent it being overwritten.</p>
+<p>For more information about TMD, see <a class="reference internal" href="#schlitter1"><span>(Schlitter1)</span></a> and
+<a class="reference internal" href="#schlitter2"><span>(Schlitter2)</span></a>.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.
-</P>
-<P>This fix can ramp its rho parameter over multiple runs, using the
-<I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A> command.  See the
-<A HREF = "run.html">run</A> command for details of how to do this.
-</P>
-<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>All TMD fixes must be listed in the input script after all integrator
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.</p>
+<p>This fix can ramp its rho parameter over multiple runs, using the
+<em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
+<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.</p>
+<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>All TMD fixes must be listed in the input script after all integrator
 fixes (nve, nvt, npt) are applied.  This ensures that atoms are moved
-before their positions are corrected to comply with the constraint.
-</P>
-<P>Atoms that have a TMD fix applied should not be part of a group to
+before their positions are corrected to comply with the constraint.</p>
+<p>Atoms that have a TMD fix applied should not be part of a group to
 which a SHAKE fix is applied.  This is because LAMMPS assumes there
 are not multiple competing holonomic constraints applied to the same
-atoms.
-</P>
-<P>To read gzipped target files, you must compile LAMMPS with the
--DLAMMPS_GZIP option - see the <A HREF = "Section_start.html#start_2">Making
-LAMMPS</A> section of the documentation.
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+atoms.</p>
+<p>To read gzipped target files, you must compile LAMMPS with the
+-DLAMMPS_GZIP option - see the <a class="reference internal" href="Section_start.html#start-2"><span>Making LAMMPS</span></a> section of the documentation.</p>
+<p><strong>Related commands:</strong> none</p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="schlitter1"><strong>(Schlitter1)</strong> Schlitter, Swegat, Mulders, &#8220;Distance-type reaction
+coordinates for modelling activated processes&#8221;, J Molecular Modeling,
+7, 171-177 (2001).</p>
+<p id="schlitter2"><strong>(Schlitter2)</strong> Schlitter and Klahn, &#8220;The free energy of a reaction
+coordinate at multiple constraints: a concise formulation&#8221;, Molecular
+Physics, 101, 3439-3443 (2003).</p>
+</div>
+</div>
 
-<A NAME = "Schlitter1"></A>
 
-<P><B>(Schlitter1)</B> Schlitter, Swegat, Mulders, "Distance-type reaction
-coordinates for modelling activated processes", J Molecular Modeling,
-7, 171-177 (2001).
-</P>
-<A NAME = "Schlitter2"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Schlitter2)</B> Schlitter and Klahn, "The free energy of a reaction
-coordinate at multiple constraints: a concise formulation", Molecular
-Physics, 101, 3439-3443 (2003).
-</P>
-</HTML>
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diff --git a/doc/fix_ttm.html b/doc/fix_ttm.html
index ff7a396989..fcb4b3b523 100644
--- a/doc/fix_ttm.html
+++ b/doc/fix_ttm.html
@@ -1,32 +1,147 @@
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-
-
-<HR>
-
-<H3>fix ttm command 
-</H3>
-<H3>fix ttm/mod command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID ttm seed C_e rho_e kappa_e gamma_p gamma_s v_0 Nx Ny Nz T_infile N T_outfile
-fix ID group-ID ttm/mod seed init_file Nx Ny Nz T_infile N T_outfile 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>style = <I>ttm</I> or <I>ttm_mod</I> 
-
-<LI>seed = random number seed to use for white noise (positive integer) 
-
-<LI>remaining arguments for fix ttm: 
-
-<PRE>  C_e  = electronic specific heat (energy/(electron*temperature) units)
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix ttm command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
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+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-ttm-command">
+<span id="index-0"></span><h1>fix ttm command<a class="headerlink" href="#fix-ttm-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-ttm-mod-command">
+<h1>fix ttm/mod command<a class="headerlink" href="#fix-ttm-mod-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID ttm seed C_e rho_e kappa_e gamma_p gamma_s v_0 Nx Ny Nz T_infile N T_outfile
+fix ID group-ID ttm/mod seed init_file Nx Ny Nz T_infile N T_outfile
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>style = <em>ttm</em> or <em>ttm_mod</em></li>
+<li>seed = random number seed to use for white noise (positive integer)</li>
+<li>remaining arguments for fix ttm:</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>C_e  = electronic specific heat (energy/(electron*temperature) units)
   rho_e = electronic density (electrons/volume units)
   kappa_e = electronic thermal conductivity (energy/(time*distance*temperature) units)
   gamma_p = friction coefficient due to electron-ion interactions (mass/time units)
@@ -37,54 +152,55 @@ fix ID group-ID ttm/mod seed init_file Nx Ny Nz T_infile N T_outfile
   Nz = number of thermal solve grid points in the z-direction (positive integer)
   T_infile = filename to read initial electronic temperature from
   N = dump TTM temperatures every this many timesteps, 0 = no dump
-  T_outfile = filename to write TTM temperatures to (only needed if N > 0) 
-</PRE>
-<LI>remaining arguments for fix ttm/mod: 
-
-<PRE>  init_file = file with the parameters to TTM
+  T_outfile = filename to write TTM temperatures to (only needed if N &gt; 0)
+</pre></div>
+</div>
+<ul class="simple">
+<li>remaining arguments for fix ttm/mod:</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>init_file = file with the parameters to TTM
   Nx = number of thermal solve grid points in the x-direction (positive integer)
   Ny = number of thermal solve grid points in the y-direction (positive integer)
   Nz = number of thermal solve grid points in the z-direction (positive integer)
   T_infile = filename to read initial electronic temperature from
   N = dump TTM temperatures every this many timesteps, 0 = no dump
-  T_outfile = filename to write TTM temperatures to (only needed if N > 0) 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 2 all ttm 699489 1.0 1.0 10 0.1 0.0 2.0 1 12 1 initialTs 1000 T.out
+  T_outfile = filename to write TTM temperatures to (only needed if N &gt; 0)
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 2 all ttm 699489 1.0 1.0 10 0.1 0.0 2.0 1 12 1 initialTs 1000 T.out
 fix 2 all ttm 123456 1.0 1.0 1.0 1.0 1.0 5.0 5 5 5 Te.in 1 Te.out
-fix 2 all ttm/mod 34277 parameters.txt 5 5 5 T_init 10 T_out 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Use a two-temperature model (TTM) to represent heat transfer through
+fix 2 all ttm/mod 34277 parameters.txt 5 5 5 T_init 10 T_out
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Use a two-temperature model (TTM) to represent heat transfer through
 and between electronic and atomic subsystems.  LAMMPS models the
 atomic subsystem as usual with a molecular dynamics model and the
 classical force field specified by the user, but the electronic
-subsystem is modeled as a continuum, or a background "gas", on a
+subsystem is modeled as a continuum, or a background &#8220;gas&#8221;, on a
 regular grid.  Energy can be transferred spatially within the grid
 representing the electrons.  Energy can also be transferred between
 the electronic and the atomic subsystems.  The algorithm underlying
 this fix was derived by D. M.  Duffy and A. M. Rutherford and is
-discussed in two J Physics: Condensed Matter papers: <A HREF = "#Duffy">(Duffy)</A>
-and <A HREF = "#Rutherford">(Rutherford)</A>.  They used this algorithm in cascade
+discussed in two J Physics: Condensed Matter papers: <a class="reference internal" href="#duffy"><span>(Duffy)</span></a>
+and <a class="reference internal" href="#rutherford"><span>(Rutherford)</span></a>.  They used this algorithm in cascade
 simulations where a primary knock-on atom (PKA) was initialized with a
-high velocity to simulate a radiation event.
-</P>
-<P>The description in this sub-section applies to both fix ttm and fix
+high velocity to simulate a radiation event.</p>
+<p>The description in this sub-section applies to both fix ttm and fix
 ttm/mod.  Fix ttm/mod adds options to account for external heat
 sources (e.g. at a surface) and for specifying parameters that allow
 the electronic heat capacity to depend strongly on electronic
 temperature.  It is more expensive computationally than fix ttm
 because it treats the thermal diffusion equation as non-linear.  More
-details on fix ttm/mod are given below.
-</P>
-<P>Heat transfer between the electronic and atomic subsystems is carried
+details on fix ttm/mod are given below.</p>
+<p>Heat transfer between the electronic and atomic subsystems is carried
 out via an inhomogeneous Langevin thermostat.  This thermostat differs
-from the regular Langevin thermostat (<A HREF = "fix_langevin.html">fix
-langevin</A>) in three important ways.  First, the
+from the regular Langevin thermostat (<a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>) in three important ways.  First, the
 Langevin thermostat is applied uniformly to all atoms in the
 user-specified group for a single target temperature, whereas the TTM
 fix applies Langevin thermostatting locally to atoms within the
@@ -95,65 +211,57 @@ reservoir, whereas the heat reservoir for fix TTM is finite and
 represents the local electrons.  Third, the TTM fix allows users to
 specify not just one friction coefficient, but rather two independent
 friction coefficients: one for the electron-ion interactions
-(<I>gamma_p</I>), and one for electron stopping (<I>gamma_s</I>).
-</P>
-<P>When the friction coefficient due to electron stopping, <I>gamma_s</I>, is
+(<em>gamma_p</em>), and one for electron stopping (<em>gamma_s</em>).</p>
+<p>When the friction coefficient due to electron stopping, <em>gamma_s</em>, is
 non-zero, electron stopping effects are included for atoms moving
-faster than the electron stopping critical velocity, <I>v_0</I>.  For
-further details about this algorithm, see <A HREF = "#Duffy">(Duffy)</A> and
-<A HREF = "#Rutherford">(Rutherford)</A>.
-</P>
-<P>Energy transport within the electronic subsystem is solved according
+faster than the electron stopping critical velocity, <em>v_0</em>.  For
+further details about this algorithm, see <a class="reference internal" href="#duffy"><span>(Duffy)</span></a> and
+<a class="reference internal" href="#rutherford"><span>(Rutherford)</span></a>.</p>
+<p>Energy transport within the electronic subsystem is solved according
 to the heat diffusion equation with added source terms for heat
-transfer between the subsystems:
-</P>
-<CENTER><IMG SRC = "Eqs/fix_ttm.jpg">
-</CENTER>
-<P>where C_e is the specific heat, rho_e is the density, kappa_e is the
-thermal conductivity, T is temperature, the "e" and "a" subscripts
+transfer between the subsystems:</p>
+<img alt="_images/fix_ttm.jpg" class="align-center" src="_images/fix_ttm.jpg" />
+<p>where C_e is the specific heat, rho_e is the density, kappa_e is the
+thermal conductivity, T is temperature, the &#8220;e&#8221; and &#8220;a&#8221; subscripts
 represent electronic and atomic subsystems respectively, g_p is the
 coupling constant for the electron-ion interaction, and g_s is the
 electron stopping coupling parameter.  C_e, rho_e, and kappa_e are
 specified as parameters to the fix.  The other quantities are derived.
 The form of the heat diffusion equation used here is almost the same
-as that in equation 6 of <A HREF = "#Duffy">(Duffy)</A>, with the exception that the
+as that in equation 6 of <a class="reference internal" href="#duffy"><span>(Duffy)</span></a>, with the exception that the
 electronic density is explicitly reprensented, rather than being part
-of the the specific heat parameter.
-</P>
-<P>Currently, fix ttm assumes that none of the user-supplied parameters
-will vary with temperature. Note that <A HREF = "#Duffy">(Duffy)</A> used a tanh()
+of the the specific heat parameter.</p>
+<p>Currently, fix ttm assumes that none of the user-supplied parameters
+will vary with temperature. Note that <a class="reference internal" href="#duffy"><span>(Duffy)</span></a> used a tanh()
 functional form for the temperature dependence of the electronic
 specific heat, but ignored temperature dependencies of any of the
-other parameters.  See more discussion below for fix ttm/mod.
-</P>
-<P>These fixes require use of periodic boundary conditions and a 3D
+other parameters.  See more discussion below for fix ttm/mod.</p>
+<p>These fixes require use of periodic boundary conditions and a 3D
 simulation.  Periodic boundary conditions are also used in the heat
 equation solve for the electronic subsystem.  This varies from the
-approach of <A HREF = "#Rutherford">(Rutherford)</A> where the atomic subsystem was
+approach of <a class="reference internal" href="#rutherford"><span>(Rutherford)</span></a> where the atomic subsystem was
 embedded within a larger continuum representation of the electronic
-subsystem.
-</P>
-<P>The initial electronic temperature input file, <I>T_infile</I>, is a text
+subsystem.</p>
+<p>The initial electronic temperature input file, <em>T_infile</em>, is a text
 file LAMMPS reads in with no header and with four numeric columns
 (ix,iy,iz,Temp) and with a number of rows equal to the number of
 user-specified grid points (Nx by Ny by Nz).  The ix,iy,iz are node
 indices from 0 to nxnodes-1, etc.  For example, the initial electronic
-temperatures on a 1 by 2 by 3 grid could be specified in a <I>T_infile</I>
-as follows:
-</P>
-<PRE>0 0 0 1.0
+temperatures on a 1 by 2 by 3 grid could be specified in a <em>T_infile</em>
+as follows:</p>
+<div class="highlight-python"><div class="highlight"><pre>0 0 0 1.0
 0 0 1 1.0
 0 0 2 1.0
 0 1 0 2.0
 0 1 1 2.0
-0 1 2 2.0 
-</PRE>
-<P>where the electronic temperatures along the y=0 plane have been set to
+0 1 2 2.0
+</pre></div>
+</div>
+<p>where the electronic temperatures along the y=0 plane have been set to
 1.0, and the electronic temperatures along the y=1 plane have been set
 to 2.0.  The order of lines in this file is no important.  If all the
-nodal values are not specified, LAMMPS will generate an error.
-</P>
-<P>The temperature output file, <I>T_oufile</I>, is created and written by
+nodal values are not specified, LAMMPS will generate an error.</p>
+<p>The temperature output file, <em>T_oufile</em>, is created and written by
 this fix.  Temperatures for both the electronic and atomic subsystems
 at every node and every N timesteps are output.  If N is specified as
 zero, no output is generated, and no output filename is needed.  The
@@ -163,83 +271,66 @@ The next Nx*Ny*Nz columns contain the temperatures for the atomic
 subsystem, and the final Nx*Ny*Nz columns contain the temperatures for
 the electronic subsystem.  The ordering of the Nx*Ny*Nz columns is
 with the z index varing fastest, y the next fastest, and x the
-slowest.
-</P>
-<P>These fixes do not change the coordinates of their atoms; they only
-scales their velocities.  Thus a time integration fix (e.g. <A HREF = "fix_nve.html">fix
-nve</A>) should still be used to time integrate the affected
+slowest.</p>
+<p>These fixes do not change the coordinates of their atoms; they only
+scales their velocities.  Thus a time integration fix (e.g. <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>) should still be used to time integrate the affected
 atoms.  The fixes should not normally be used on atoms that have their
-temperature controlled by another fix - e.g. <A HREF = "fix_nh.html">fix nvt</A> or
-<A HREF = "fix_langevin.html">fix langevin</A>.
-</P>
-<P>IMPORTANT NOTE: The current implementations of these fixes create a
+temperature controlled by another fix - e.g. <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> or
+<a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The current implementations of these fixes create a
 copy of the electron grid that overlays the entire simulation domain,
 for each processor.  Values on the grid are summed across all
 processors.  Thus you should insure that this grid is not too large,
-else your simulation could incur high memory and communication costs.
-</P>
-<HR>
-
-<P><B>Additional details for fix ttm/mod</B>
-</P>
-<P>Fix ttm/mod uses the heat diffusion equation with possible external
-heat sources (e.g. laser heating in ablation simulations):
-</P>
-<CENTER><IMG SRC = "Eqs/fix_ttm_mod.jpg">
-</CENTER>
-<P>where theta is the Heaviside step function, I_0 is the (absorbed) 
-laser pulse intensity for ablation simulations, l_skin is the depth 
-of skin-layer, and all other designations have the same meaning as in 
+else your simulation could incur high memory and communication costs.</p>
+</div>
+<hr class="docutils" />
+<p><strong>Additional details for fix ttm/mod</strong></p>
+<p>Fix ttm/mod uses the heat diffusion equation with possible external
+heat sources (e.g. laser heating in ablation simulations):</p>
+<img alt="_images/fix_ttm_mod.jpg" class="align-center" src="_images/fix_ttm_mod.jpg" />
+<p>where theta is the Heaviside step function, I_0 is the (absorbed)
+laser pulse intensity for ablation simulations, l_skin is the depth
+of skin-layer, and all other designations have the same meaning as in
 the former equation. The duration of the pulse is set by the parameter
-<I>tau</I> in the <I>init_file</I>.
-</P>
-<P>Fix ttm/mod also allows users to specify the dependencies of C_e and
+<em>tau</em> in the <em>init_file</em>.</p>
+<p>Fix ttm/mod also allows users to specify the dependencies of C_e and
 kappa_e on the electronic temperature. The specific heat is expressed
-as
-</P>
-<CENTER><IMG SRC = "Eqs/fix_ttm_ce.jpg">
-</CENTER>
-<P>where <I>X</I> = T_e/1000, and the thermal conductivity is defined as
+as</p>
+<img alt="_images/fix_ttm_ce.jpg" class="align-center" src="_images/fix_ttm_ce.jpg" />
+<p>where <em>X</em> = T_e/1000, and the thermal conductivity is defined as
 kappa_e = D_e*rho_e*C_e, where D_e is the thermal diffusion
-coefficient.
-</P>
-<P>Electronic pressure effects are included in the TTM model to account
+coefficient.</p>
+<p>Electronic pressure effects are included in the TTM model to account
 for the blast force acting on ions because of electronic pressure
-gradient (see <A HREF = "Chen">(Chen)</A>, <A HREF = "#Norman">(Norman)</A>).  The total force
-acting on an ion is:
-</P>
-<CENTER><IMG SRC = "Eqs/fix_ttm_blast.jpg">
-</CENTER>
-<P>where F_langevin is a force from Langevin thermostat simulating
+gradient (see <a class="reference internal" href="#chen"><span>(Chen)</span></a>, <a class="reference internal" href="#norman"><span>(Norman)</span></a>).  The total force
+acting on an ion is:</p>
+<img alt="_images/fix_ttm_blast.jpg" class="align-center" src="_images/fix_ttm_blast.jpg" />
+<p>where F_langevin is a force from Langevin thermostat simulating
 electron-phonon coupling, and nabla P_e/n_ion is the electron blast
-force.
-</P>
-<P>The electronic pressure is taken to be P_e = B*rho_e*C_e*T_e
-</P>
-<P>The current fix ttm/mod implementation allows TTM simulations with a
+force.</p>
+<p>The electronic pressure is taken to be P_e = B*rho_e*C_e*T_e</p>
+<p>The current fix ttm/mod implementation allows TTM simulations with a
 vacuum. The vacuum region is defined as the grid cells with zero
 electronic temperature. The numerical scheme does not allow energy
 exchange with such cells. Since the material can expand to previously
 unoccupied region in some simulations, the vacuum border can be
-allowed to move. It is controlled by the <I>surface_movement</I> parameter
-in the <I>init_file</I>. If it is set to 1, then "vacuum" cells can be
-changed to "electron-filled" cells with the temperature <I>T_e_min</I> if
+allowed to move. It is controlled by the <em>surface_movement</em> parameter
+in the <em>init_file</em>. If it is set to 1, then &#8220;vacuum&#8221; cells can be
+changed to &#8220;electron-filled&#8221; cells with the temperature <em>T_e_min</em> if
 atoms move into them (currently only implemented for the case of
 1-dimensional motion of flat surface normal to the X axis). The
-initial borders of vacuum can be set in the <I>init_file</I> via <I>lsurface</I>
-and <I>rsurface</I> parameters. In this case, electronic pressure gradient
-is calculated as
-</P>
-<CENTER><IMG SRC = "Eqs/fix_ttm_blast1.jpg">
-</CENTER>
-<P>where lambda is the electron mean free path (see <A HREF = "#Norman">(Norman)</A>,
-<A HREF = "#Pisarev">(Pisarev)</A>)
-</P>
-<P>The fix ttm/mod parameter file <I>init_file</I> has the following syntax/
+initial borders of vacuum can be set in the <em>init_file</em> via <em>lsurface</em>
+and <em>rsurface</em> parameters. In this case, electronic pressure gradient
+is calculated as</p>
+<img alt="_images/fix_ttm_blast1.jpg" class="align-center" src="_images/fix_ttm_blast1.jpg" />
+<p>where lambda is the electron mean free path (see <a class="reference internal" href="#norman"><span>(Norman)</span></a>,
+<a class="reference internal" href="#pisarev"><span>(Pisarev)</span></a>)</p>
+<p>The fix ttm/mod parameter file <em>init_file</em> has the following syntax/
 Every line with the odd number is considered as a comment and
-ignored. The lines with the even numbers are treated as follows:
-</P>
-<PRE>a_0, energy/(temperature*electron) units
+ignored. The lines with the even numbers are treated as follows:</p>
+<div class="highlight-python"><div class="highlight"><pre>a_0, energy/(temperature*electron) units
 a_1, energy/(temperature^2*electron) units
 a_2, energy/(temperature^3*electron) units
 a_3, energy/(temperature^4*electron) units
@@ -260,31 +351,27 @@ B, dimensionless
 lambda, length units
 n_ion, ions/volume units
 surface_movement: 0 to disable tracking of surface motion, 1 to enable
-T_e_min, temperature units 
-</PRE>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>These fixes write the state of the electronic subsystem and the energy
-exchange between the subsystems to <A HREF = "restart.html">binary restart
-files</A>.  See the <A HREF = "read_restart.html">read_restart</A> command
+T_e_min, temperature units
+</pre></div>
+</div>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>These fixes write the state of the electronic subsystem and the energy
+exchange between the subsystems to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command
 for info on how to re-specify a fix in an input script that reads a
 restart file, so that the operation of the fix continues in an
-uninterrupted fashion.
-</P>
-<P>Because the state of the random number generator is not saved in the
-restart files, this means you cannot do "exact" restarts with this
+uninterrupted fashion.</p>
+<p>Because the state of the random number generator is not saved in the
+restart files, this means you cannot do &#8220;exact&#8221; restarts with this
 fix, where the simulation continues on the same as if no restart had
 taken place.  However, in a statistical sense, a restarted simulation
-should produce the same behavior.
-</P>
-<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to these
-fixes.  
-</P>
-<P>Both fixes compute 2 output quantities stored in a vector of length 2,
-which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  The first quantity is the
+should produce the same behavior.</p>
+<p>None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options are relevant to these
+fixes.</p>
+<p>Both fixes compute 2 output quantities stored in a vector of length 2,
+which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The first quantity is the
 total energy of the electronic subsystem. The second quantity is the
 energy transferred from the electronic to the atomic subsystem on that
 timestep. Note that the velocity verlet integrator applies the fix ttm
@@ -294,57 +381,101 @@ Consequently, the change in the atomic subsystem energy is lagged by
 half a timestep relative to the change in the electronic subsystem
 energy. As a result of this, users may notice slight fluctuations in
 the sum of the atomic and electronic subsystem energies reported at
-the end of the timestep.
-</P>
-<P>The vector values calculated are "extensive".
-</P>
-<P>No parameter of the fixes can be used with the <I>start/stop</I> keywords
-of the <A HREF = "run.html">run</A> command.  The fixes are not invoked during
-<A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>Fix <I>ttm</I> is part of the MISC package. It is only enabled if LAMMPS
-was built with that package.  Fix <I>ttm/mod</I> is part of the USER-MISC
+the end of the timestep.</p>
+<p>The vector values calculated are &#8220;extensive&#8221;.</p>
+<p>No parameter of the fixes can be used with the <em>start/stop</em> keywords
+of the <a class="reference internal" href="run.html"><em>run</em></a> command.  The fixes are not invoked during
+<a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>Fix <em>ttm</em> is part of the MISC package. It is only enabled if LAMMPS
+was built with that package.  Fix <em>ttm/mod</em> is part of the USER-MISC
 package. It is only enabled if LAMMPS was built with that package.
-See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more
-info.
-</P>
-<P>These fixes can only be used for 3d simulations and orthogonal
+See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more
+info.</p>
+<p>These fixes can only be used for 3d simulations and orthogonal
 simlulation boxes.  You must also use periodic
-<A HREF = "boundary.html">boundary</A> conditions.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_langevin.html">fix langevin</A>, <A HREF = "fix_dt_reset.html">fix dt/reset</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+<a class="reference internal" href="boundary.html"><em>boundary</em></a> conditions.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>, <a class="reference internal" href="fix_dt_reset.html"><em>fix dt/reset</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="duffy"><strong>(Duffy)</strong> D M Duffy and A M Rutherford, J. Phys.: Condens. Matter, 19,
+016207-016218 (2007).</p>
+<p id="rutherford"><strong>(Rutherford)</strong> A M Rutherford and D M Duffy, J. Phys.:
+Condens. Matter, 19, 496201-496210 (2007).</p>
+<p id="chen"><strong>(Chen)</strong> J Chen, D Tzou and J Beraun, Int. J. Heat
+Mass Transfer, 49, 307-316 (2006).</p>
+<p id="norman"><strong>(Norman)</strong> G E Norman, S V Starikov, V V Stegailov et al., Contrib.
+Plasma Phys., 53, 129-139 (2013).</p>
+<p id="pisarev"><strong>(Pisarev)</strong> V V Pisarev and S V Starikov, J. Phys.: Condens. Matter, 26,
+475401 (2014).</p>
+</div>
+</div>
 
-<A NAME = "Duffy"></A>
 
-<P><B>(Duffy)</B> D M Duffy and A M Rutherford, J. Phys.: Condens. Matter, 19,
-016207-016218 (2007).
-</P>
-<A NAME = "Rutherford"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Rutherford)</B> A M Rutherford and D M Duffy, J. Phys.:
-Condens. Matter, 19, 496201-496210 (2007).
-</P>
-<A NAME = "Chen"></A>
+  <hr/>
 
-<P><B>(Chen)</B> J Chen, D Tzou and J Beraun, Int. J. Heat 
-Mass Transfer, 49, 307-316 (2006).
-</P>
-<A NAME = "Norman"></A>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
 
-<P><B>(Norman)</B> G E Norman, S V Starikov, V V Stegailov et al., Contrib. 
-Plasma Phys., 53, 129-139 (2013).
-</P>
-<A NAME = "Pisarev"></A>
+</footer>
 
-<P><B>(Pisarev)</B> V V Pisarev and S V Starikov, J. Phys.: Condens. Matter, 26,
-475401 (2014).
-</P>
-</HTML>
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
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+  
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\ No newline at end of file
diff --git a/doc/fix_tune_kspace.html b/doc/fix_tune_kspace.html
index 2b21e12afd..9a6409053e 100644
--- a/doc/fix_tune_kspace.html
+++ b/doc/fix_tune_kspace.html
@@ -1,109 +1,275 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>fix tune/kspace command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID tune/kspace N 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>tune/kspace = style name of this fix command 
-
-<LI>N = invoke this fix every N steps 
-
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 2 all tune/kspace 100 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This fix tests each kspace style (Ewald, PPPM, and MSM), and 
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix tune/kspace command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-tune-kspace-command">
+<span id="index-0"></span><h1>fix tune/kspace command<a class="headerlink" href="#fix-tune-kspace-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID tune/kspace N
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>tune/kspace = style name of this fix command</li>
+<li>N = invoke this fix every N steps</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 2 all tune/kspace 100
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This fix tests each kspace style (Ewald, PPPM, and MSM), and
 automatically selects the fastest style to use for the remainder
 of the run. If the fastest style is Ewald or PPPM, the fix also
-adjusts the coulomb cutoff towards optimal speed. Future versions 
-of this fix will automatically select other kspace parameters 
-to use for maximum simulation speed. The kspace parameters may 
-include the style, cutoff, grid points in each direction, order, 
-Ewald parameter, MSM parallelization cut-point, MPI tasks to use, etc.
-</P>
-<P>The rationale for this fix is to provide the user with
+adjusts the coulomb cutoff towards optimal speed. Future versions
+of this fix will automatically select other kspace parameters
+to use for maximum simulation speed. The kspace parameters may
+include the style, cutoff, grid points in each direction, order,
+Ewald parameter, MSM parallelization cut-point, MPI tasks to use, etc.</p>
+<p>The rationale for this fix is to provide the user with
 as-fast-as-possible simulations that include long-range electrostatics
 (kspace) while meeting the user-prescribed accuracy requirement. A
 simple heuristic could never capture the optimal combination of
 parameters for every possible run-time scenario. But by performing
 short tests of various kspace parameter sets, this fix allows
-parameters to be tailored specifically to the user's machine, MPI
+parameters to be tailored specifically to the user&#8217;s machine, MPI
 ranks, use of threading or accelerators, the simulated system, and the
 simulation details. In addition, it is possible that parameters could
 be evolved with the simulation on-the-fly, which is useful for systems
 that are dynamically evolving (e.g. changes in box size/shape or
-number of particles).
-</P>
-<P>When this fix is invoked, LAMMPS will perform short timed tests of 
-various parameter sets to determine the optimal parameters. Tests are 
+number of particles).</p>
+<p>When this fix is invoked, LAMMPS will perform short timed tests of
+various parameter sets to determine the optimal parameters. Tests are
 performed on-the-fly, with a new test initialized every N steps. N should
-be chosen large enough so that adequate CPU time lapses between tests, 
+be chosen large enough so that adequate CPU time lapses between tests,
 thereby providing statistically significant timings. But N should not be
-chosen to be so large that an unfortunate parameter set test takes an 
+chosen to be so large that an unfortunate parameter set test takes an
 inordinate amount of wall time to complete. An N of 100 for most problems
-seems reasonable. Once an optimal parameter set is found, that set is 
-used for the remainder of the run.
-</P>
-<P>This fix uses heristics to guide it's selection of parameter sets to test,
+seems reasonable. Once an optimal parameter set is found, that set is
+used for the remainder of the run.</p>
+<p>This fix uses heristics to guide it&#8217;s selection of parameter sets to test,
 but the actual timed results will be used to decide which set to use in the
-simulation.
-</P>
-<P>It is not necessary to discard trajectories produced using sub-optimal 
+simulation.</p>
+<p>It is not necessary to discard trajectories produced using sub-optimal
 parameter sets, or a mix of various parameter sets, since the user-prescribed
 accuracy will have been maintained throughout. However, some users may prefer
-to use this fix only to discover the optimal parameter set for a given setup 
-that can then be used on subsequent production runs.
-</P>
-<P>This fix starts with kspace parameters that are set by the user with the
-<A HREF = "kspace_style.html">kspace_style</A> and <A HREF = "kspace_modify.html">kspace_modify</A> 
-commands. The prescribed accuracy will be maintained by this fix throughout 
-the simulation.
-</P>
-<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
-fix.
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the KSPACE package.  It is only enabled if LAMMPS was
-built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>Do not set "neigh_modify once yes" or else this fix will never be
-called.  Reneighboring is required.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "kspace_style.html">kspace_style</A>, <A HREF = "boundary.html">boundary</A>
-<A HREF = "kspace_modify.html">kspace_modify</A>, <A HREF = "pair_lj.html">pair_style
-lj/cut/coul/long</A>, <A HREF = "pair_charmm.html">pair_style
-lj/charmm/coul/long</A>, <A HREF = "pair_lj_long.html">pair_style
-lj/long</A>, <A HREF = "pair_lj_long.html">pair_style
-lj/long/coul/long</A>,
-<A HREF = "pair_buck.html">pair_style buck/coul/long</A>
-</P>
-<P><B>Default:</B>
-</P>
-<HR>
+to use this fix only to discover the optimal parameter set for a given setup
+that can then be used on subsequent production runs.</p>
+<p>This fix starts with kspace parameters that are set by the user with the
+<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> and <a class="reference internal" href="kspace_modify.html"><em>kspace_modify</em></a>
+commands. The prescribed accuracy will be maintained by this fix throughout
+the simulation.</p>
+<p>None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options are relevant to this
+fix.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the KSPACE package.  It is only enabled if LAMMPS was
+built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>Do not set &#8220;neigh_modify once yes&#8221; or else this fix will never be
+called.  Reneighboring is required.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a>, <a class="reference internal" href="boundary.html"><em>boundary</em></a>
+<a class="reference internal" href="kspace_modify.html"><em>kspace_modify</em></a>, <a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/coul/long</em></a>, <a class="reference internal" href="pair_charmm.html"><em>pair_style lj/charmm/coul/long</em></a>, <a class="reference internal" href="pair_lj_long.html"><em>pair_style lj/long</em></a>, <a class="reference internal" href="pair_lj_long.html"><em>pair_style lj/long/coul/long</em></a>,
+<a class="reference internal" href="pair_buck.html"><em>pair_style buck/coul/long</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<hr class="docutils" />
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-
-
-<HR>
-
-<H3>fix vector command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID vector Nevery value1 value2 ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>ave/time = style name of this fix command 
-
-<LI>Nevery = use input values every this many timesteps 
-
-<LI>one or more input values can be listed 
-
-<LI>value = c_ID, c_ID[N], f_ID, f_ID[N], v_name 
-
-<PRE>  c_ID = global scalar calculated by a compute with ID
+      
+      <div class="wy-nav-content">
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+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix vector command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-vector-command">
+<span id="index-0"></span><h1>fix vector command<a class="headerlink" href="#fix-vector-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID vector Nevery value1 value2 ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>ave/time = style name of this fix command</li>
+<li>Nevery = use input values every this many timesteps</li>
+<li>one or more input values can be listed</li>
+<li>value = c_ID, c_ID[N], f_ID, f_ID[N], v_name</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>c_ID = global scalar calculated by a compute with ID
   c_ID[I] = Ith component of global vector calculated by a compute with ID
   f_ID = global scalar calculated by a fix with ID
   f_ID[I] = Ith component of global vector calculated by a fix with ID
-  v_name = global value calculated by an equal-style variable with name 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all vector 100 c_myTemp
-fix 1 all vector 5 c_myTemp v_integral 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Use one or more global values as inputs every few timesteps, and
+  v_name = global value calculated by an equal-style variable with name
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all vector 100 c_myTemp
+fix 1 all vector 5 c_myTemp v_integral
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Use one or more global values as inputs every few timesteps, and
 simply store them.  For a single specified value, the values are
 stored as a global vector of growing length.  For multiple specified
 values, they are stored as rows in a global array, whose number of
 rows is growing.  The resulting vector or array can be used by other
-<A HREF = "Section_howto.html#howto_15">output commands</A>.
-</P>
-<P>One way to to use this command is to accumulate a vector that is
-time-integrated using the <A HREF = "variable.html">variable trap()</A> function.
+<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.</p>
+<p>One way to to use this command is to accumulate a vector that is
+time-integrated using the <a class="reference internal" href="variable.html"><em>variable trap()</em></a> function.
 For example the velocity auto-correlation function (VACF) can be
-time-integrated, to yield a diffusion coefficient, as follows:
-</P>
-<PRE>compute         2 all vacf
+time-integrated, to yield a diffusion coefficient, as follows:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute         2 all vacf
 fix             5 all vector 1 c_2[4]
 variable        diff equal dt*trap(f_5)
-thermo_style    custom step v_diff 
-</PRE>
-<P>The group specified with this command is ignored.  However, note that
+thermo_style    custom step v_diff
+</pre></div>
+</div>
+<p>The group specified with this command is ignored.  However, note that
 specified values may represent calculations performed by computes and
-fixes which store their own "group" definitions.
-</P>
-<P>Each listed value can be the result of a <A HREF = "compute.html">compute</A> or
-<A HREF = "fix.html">fix</A> or the evaluation of an equal-style
-<A HREF = "variable.html">variable</A>.  In each case, the compute, fix, or variable
+fixes which store their own &#8220;group&#8221; definitions.</p>
+<p>Each listed value can be the result of a <a class="reference internal" href="compute.html"><em>compute</em></a> or
+<a class="reference internal" href="fix.html"><em>fix</em></a> or the evaluation of an equal-style
+<a class="reference internal" href="variable.html"><em>variable</em></a>.  In each case, the compute, fix, or variable
 must produce a global quantity, not a per-atom or local quantity.
-And the global quantity must be a scalar, not a vector or array.
-</P>
-<P><A HREF = "compute.html">Computes</A> that produce global quantities are those which
-do not have the word <I>atom</I> in their style name.  Only a few
-<A HREF = "fix.html">fixes</A> produce global quantities.  See the doc pages for
+And the global quantity must be a scalar, not a vector or array.</p>
+<p><a class="reference internal" href="compute.html"><em>Computes</em></a> that produce global quantities are those which
+do not have the word <em>atom</em> in their style name.  Only a few
+<a class="reference internal" href="fix.html"><em>fixes</em></a> produce global quantities.  See the doc pages for
 individual fixes for info on which ones produce such values.
-<A HREF = "variable.html">Variables</A> of style <I>equal</I> are the only ones that can
-be used with this fix.  Variables of style <I>atom</I> cannot be used,
-since they produce per-atom values.
-</P>
-<P>The <I>Nevery</I> argument specifies on what timesteps the input values
+<a class="reference internal" href="variable.html"><em>Variables</em></a> of style <em>equal</em> are the only ones that can
+be used with this fix.  Variables of style <em>atom</em> cannot be used,
+since they produce per-atom values.</p>
+<p>The <em>Nevery</em> argument specifies on what timesteps the input values
 will be used in order to be stored.  Only timesteps that are a
-multiple of <I>Nevery</I>, including timestep 0, will contribute values.
-</P>
-<P>Note that if you perform multiple runs, using the "pre no" option of
-the <A HREF = "run.html">run</A> command to avoid initialization on subsequent runs,
-then you need to use the <I>stop</I> keyword with the first <A HREF = "run.html">run</A>
+multiple of <em>Nevery</em>, including timestep 0, will contribute values.</p>
+<p>Note that if you perform multiple runs, using the &#8220;pre no&#8221; option of
+the <a class="reference internal" href="run.html"><em>run</em></a> command to avoid initialization on subsequent runs,
+then you need to use the <em>stop</em> keyword with the first <a class="reference internal" href="run.html"><em>run</em></a>
 command with a timestep value that encompasses all the runs.  This is
 so that the vector or array stored by this fix can be allocated to a
-sufficient size.
-</P>
-<HR>
-
-<P>If a value begins with "c_", a compute ID must follow which has been
+sufficient size.</p>
+<hr class="docutils" />
+<p>If a value begins with &#8220;<a href="#id1"><span class="problematic" id="id2">c_</span></a>&#8221;, a compute ID must follow which has been
 previously defined in the input script.  If no bracketed term is
 appended, the global scalar calculated by the compute is used.  If a
 bracketed term is appended, the Ith element of the global vector
-calculated by the compute is used.
-</P>
-<P>Note that there is a <A HREF = "compute_reduce.html">compute reduce</A> command
+calculated by the compute is used.</p>
+<p>Note that there is a <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> command
 which can sum per-atom quantities into a global scalar or vector which
 can thus be accessed by fix vector.  Or it can be a compute defined
-not in your input script, but by <A HREF = "thermo_style.html">thermodynamic
-output</A> or other fixes such as <A HREF = "fix_nh.html">fix nvt</A>
-or <A HREF = "fix_temp_rescale.html">fix temp/rescale</A>.  See the doc pages for
+not in your input script, but by <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a> or other fixes such as <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>
+or <a class="reference internal" href="fix_temp_rescale.html"><em>fix temp/rescale</em></a>.  See the doc pages for
 these commands which give the IDs of these computes.  Users can also
-write code for their own compute styles and <A HREF = "Section_modify.html">add them to
-LAMMPS</A>.
-</P>
-<P>If a value begins with "f_", a fix ID must follow which has been
+write code for their own compute styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
+<p>If a value begins with &#8220;<a href="#id3"><span class="problematic" id="id4">f_</span></a>&#8221;, a fix ID must follow which has been
 previously defined in the input script.  If no bracketed term is
 appended, the global scalar calculated by the fix is used.  If a
 bracketed term is appended, the Ith element of the global vector
-calculated by the fix is used.
-</P>
-<P>Note that some fixes only produce their values on certain timesteps,
-which must be compatible with <I>Nevery</I>, else an error will result.
-Users can also write code for their own fix styles and <A HREF = "Section_modify.html">add them to
-LAMMPS</A>.
-</P>
-<P>If a value begins with "v_", a variable name must follow which has
+calculated by the fix is used.</p>
+<p>Note that some fixes only produce their values on certain timesteps,
+which must be compatible with <em>Nevery</em>, else an error will result.
+Users can also write code for their own fix styles and <a class="reference internal" href="Section_modify.html"><em>add them to LAMMPS</em></a>.</p>
+<p>If a value begins with &#8220;<a href="#id5"><span class="problematic" id="id6">v_</span></a>&#8221;, a variable name must follow which has
 been previously defined in the input script.  Only equal-style
-variables can be referenced.  See the <A HREF = "variable.html">variable</A> command
-for details.  Note that variables of style <I>equal</I> define a formula
+variables can be referenced.  See the <a class="reference internal" href="variable.html"><em>variable</em></a> command
+for details.  Note that variables of style <em>equal</em> define a formula
 which can reference individual atom properties or thermodynamic
 keywords, or they can invoke other computes, fixes, or variables when
 they are evaluated, so this is a very general means of specifying
-quantities to be stored by fix vector.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
-are relevant to this fix.
-</P>
-<P>This fix produces a global vector or global array which can be
-accessed by various <A HREF = "Section_howto.html#howto_15">output commands</A>.
+quantities to be stored by fix vector.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+are relevant to this fix.</p>
+<p>This fix produces a global vector or global array which can be
+accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.
 The values can only be accessed on timesteps that are multiples of
-<I>Nevery</I>.
-</P>
-<P>A vector is produced if only a single input value is specified.
+<em>Nevery</em>.</p>
+<p>A vector is produced if only a single input value is specified.
 An array is produced if multiple input values are specified.
 The length of the vector or the number of rows in the array grows
-by 1 every <I>Nevery</I> timesteps.
-</P>
-<P>If the fix prouduces a vector, then the entire vector will be either
-"intensive" or "extensive", depending on whether the values stored in
-the vector are "intensive" or "extensive".  If the fix produces an
+by 1 every <em>Nevery</em> timesteps.</p>
+<p>If the fix prouduces a vector, then the entire vector will be either
+&#8220;intensive&#8221; or &#8220;extensive&#8221;, depending on whether the values stored in
+the vector are &#8220;intensive&#8221; or &#8220;extensive&#8221;.  If the fix produces an
 array, then all elements in the array must be the same, either
-"intensive" or "extensive".  If a compute or fix provides the value
+&#8220;intensive&#8221; or &#8220;extensive&#8221;.  If a compute or fix provides the value
 stored, then the compute or fix determines whether the value is
 intensive or extensive; see the doc page for that compute or fix for
-further info.  Values produced by a variable are treated as intensive.
-</P>
-<P>This fix can allocate storage for stored values accumulated over
-multiple runs, using the <I>start</I> and <I>stop</I> keywords of the
-<A HREF = "run.html">run</A> command.  See the <A HREF = "run.html">run</A> command for details of
-how to do this.  If using the <A HREF = "run.html">run pre no</A> command option,
+further info.  Values produced by a variable are treated as intensive.</p>
+<p>This fix can allocate storage for stored values accumulated over
+multiple runs, using the <em>start</em> and <em>stop</em> keywords of the
+<a class="reference internal" href="run.html"><em>run</em></a> command.  See the <a class="reference internal" href="run.html"><em>run</em></a> command for details of
+how to do this.  If using the <a class="reference internal" href="run.html"><em>run pre no</em></a> command option,
 this is required to allow the fix to allocate sufficient storage for
-stored values.
-</P>
-<P>This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute.html">compute</A>, <A HREF = "variable.html">variable</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+stored values.</p>
+<p>This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="variable.html"><em>variable</em></a></p>
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diff --git a/doc/fix_viscosity.html b/doc/fix_viscosity.html
index eb96df8cb7..12a706717f 100644
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+++ b/doc/fix_viscosity.html
@@ -1,50 +1,161 @@
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-
-
-<HR>
-
-<H3>fix viscosity command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID viscosity N vdim pdim Nbin keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>viscosity = style name of this fix command 
-
-<LI>N = perform momentum exchange every N steps 
-
-<LI>vdim = <I>x</I> or <I>y</I> or <I>z</I> = which momentum component to exchange 
-
-<LI>pdim = <I>x</I> or <I>y</I> or <I>z</I> = direction of momentum transfer 
-
-<LI>Nbin = # of layers in pdim direction (must be even number) 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>swap</I> or <I>target</I> 
-
-<PRE>  <I>swap</I> value = Nswap = number of swaps to perform every N steps
-  <I>vtarget</I> value = V or INF = target velocity of swap partners (velocity units) 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all viscosity 100 x z 20
-fix 1 all viscosity 50 x z 20 swap 2 vtarget 1.5 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Use the Muller-Plathe algorithm described in <A HREF = "#Muller-Plathe">this
-paper</A> to exchange momenta between two particles in
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+            <a href="Section_commands.html#comm">Commands</a>
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+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-viscosity-command">
+<span id="index-0"></span><h1>fix viscosity command<a class="headerlink" href="#fix-viscosity-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID viscosity N vdim pdim Nbin keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>viscosity = style name of this fix command</li>
+<li>N = perform momentum exchange every N steps</li>
+<li>vdim = <em>x</em> or <em>y</em> or <em>z</em> = which momentum component to exchange</li>
+<li>pdim = <em>x</em> or <em>y</em> or <em>z</em> = direction of momentum transfer</li>
+<li>Nbin = # of layers in pdim direction (must be even number)</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>swap</em> or <em>target</em></li>
+</ul>
+<pre class="literal-block">
+<em>swap</em> value = Nswap = number of swaps to perform every N steps
+  <em>vtarget</em> value = V or INF = target velocity of swap partners (velocity units)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all viscosity 100 x z 20
+fix 1 all viscosity 50 x z 20 swap 2 vtarget 1.5
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Use the Muller-Plathe algorithm described in <a class="reference internal" href="#muller-plathe"><span>this paper</span></a> to exchange momenta between two particles in
 different regions of the simulation box every N steps.  This induces a
 shear velocity profile in the system.  As described below this enables
 a viscosity of the fluid to be calculated.  This algorithm is
@@ -54,131 +165,175 @@ impose a shear velocity profile on the system and measure the response
 via an off-diagonal component of the stress tensor, which is
 proportional to the momentum flux.  In the Muller-Plathe method, the
 momentum flux is imposed, and the shear velocity profile is the
-system's response.
-</P>
-<P>The simulation box is divided into <I>Nbin</I> layers in the <I>pdim</I>
+system&#8217;s response.</p>
+<p>The simulation box is divided into <em>Nbin</em> layers in the <em>pdim</em>
 direction, where the layer 1 is at the low end of that dimension and
-the layer <I>Nbin</I> is at the high end.  Every N steps, Nswap pairs of
+the layer <em>Nbin</em> is at the high end.  Every N steps, Nswap pairs of
 atoms are chosen in the following manner.  Only atoms in the fix group
 are considered.  Nswap atoms in layer 1 with positive velocity
-components in the <I>vdim</I> direction closest to the target value <I>V</I> are
-selected.  Similarly, Nswap atoms in the "middle" layer (see below) with
-negative velocity components in the <I>vdim</I> direction closest to the
-negative of the target value <I>V</I> are selected.  The two sets of Nswap
-atoms are paired up and their <I>vdim</I> momenta components are swapped
+components in the <em>vdim</em> direction closest to the target value <em>V</em> are
+selected.  Similarly, Nswap atoms in the &#8220;middle&#8221; layer (see below) with
+negative velocity components in the <em>vdim</em> direction closest to the
+negative of the target value <em>V</em> are selected.  The two sets of Nswap
+atoms are paired up and their <em>vdim</em> momenta components are swapped
 within each pair.  This resets their velocities, typically in opposite
 directions.  Over time, this induces a shear velocity profile in the
 system which can be measured using commands such as the following,
-which writes the profile to the file tmp.profile:
-</P>
-<PRE>fix f1 all ave/spatial 100 10 1000 z lower 0.05 vx &
-    file tmp.profile units reduced 
-</PRE>
-<P>Note that by default, Nswap = 1 and vtarget = INF, though this can be
-changed by the optional <I>swap</I> and <I>vtarget</I> keywords.  When vtarget =
+which writes the profile to the file tmp.profile:</p>
+<div class="highlight-python"><div class="highlight"><pre>fix f1 all ave/spatial 100 10 1000 z lower 0.05 vx &amp;
+    file tmp.profile units reduced
+</pre></div>
+</div>
+<p>Note that by default, Nswap = 1 and vtarget = INF, though this can be
+changed by the optional <em>swap</em> and <em>vtarget</em> keywords.  When vtarget =
 INF, one or more atoms with the most positive and negative velocity
 components are selected.  Setting these parameters appropriately, in
 conjunction with the swap rate N, allows the momentum flux rate to be
 adjusted across a wide range of values, and the momenta to be
-exchanged in large chunks or more smoothly.
-</P>
-<P>The "middle" layer for momenta swapping is defined as the <I>Nbin</I>/2 + 1
-layer.  Thus if <I>Nbin</I> = 20, the two swapping layers are 1 and 11.
+exchanged in large chunks or more smoothly.</p>
+<p>The &#8220;middle&#8221; layer for momenta swapping is defined as the <em>Nbin</em>/2 + 1
+layer.  Thus if <em>Nbin</em> = 20, the two swapping layers are 1 and 11.
 This should lead to a symmetric velocity profile since the two layers
 are separated by the same distance in both directions in a periodic
-sense.  This is why <I>Nbin</I> is restricted to being an even number.
-</P>
-<P>As described below, the total momentum transferred by these velocity
+sense.  This is why <em>Nbin</em> is restricted to being an even number.</p>
+<p>As described below, the total momentum transferred by these velocity
 swaps is computed by the fix and can be output.  Dividing this
 quantity by time and the cross-sectional area of the simulation box
 yields a momentum flux.  The ratio of momentum flux to the slope of
 the shear velocity profile is proportional to the viscosity of the
-fluid, in appropriate units.  See the <A HREF = "#Muller-Plathe">Muller-Plathe
-paper</A> for details.
-</P>
-<P>IMPORTANT NOTE: If your system is periodic in the direction of the
+fluid, in appropriate units.  See the <a class="reference internal" href="#muller-plathe"><span>Muller-Plathe paper</span></a> for details.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If your system is periodic in the direction of the
 momentum flux, then the flux is going in 2 directions.  This means the
 effective momentum flux in one direction is reduced by a factor of 2.
 You will see this in the equations for viscosity in the Muller-Plathe
 paper.  LAMMPS is simply tallying momentum which does not account for
 whether or not your system is periodic; you must use the value
-appropriately to yield a viscosity for your system.
-</P>
-<P>IMPORTANT NOTE: After equilibration, if the velocity profile you
+appropriately to yield a viscosity for your system.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">After equilibration, if the velocity profile you
 observe is not linear, then you are likely swapping momentum too
 frequently and are not in a regime of linear response.  In this case
 you cannot accurately infer a viscosity and should try increasing
-the Nevery parameter.
-</P>
-<P>An alternative method for calculating a viscosity is to run a NEMD
-simulation, as described in <A HREF = "Section_howto.html#howto_13">Section_howto
-13</A> of the manual.  NEMD simulations
-deform the simmulation box via the <A HREF = "fix_deform.html">fix deform</A>
-command.  Thus they cannot be run on a charged system using a <A HREF = "kspace_style.html">PPPM
-solver</A> since PPPM does not currently support
+the Nevery parameter.</p>
+</div>
+<p>An alternative method for calculating a viscosity is to run a NEMD
+simulation, as described in <a class="reference internal" href="Section_howto.html#howto-13"><span>Section_howto 13</span></a> of the manual.  NEMD simulations
+deform the simmulation box via the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a>
+command.  Thus they cannot be run on a charged system using a <a class="reference internal" href="kspace_style.html"><em>PPPM solver</em></a> since PPPM does not currently support
 non-orthogonal boxes.  Using fix viscosity keeps the box orthogonal;
-thus it does not suffer from this limitation.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
-are relevant to this fix.
-</P>
-<P>This fix computes a global scalar which can be accessed by various
-<A HREF = "Section_howto.html#howto_15">output commands</A>.  The scalar is the
+thus it does not suffer from this limitation.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+are relevant to this fix.</p>
+<p>This fix computes a global scalar which can be accessed by various
+<a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar is the
 cummulative momentum transferred between the bottom and middle of the
-simulation box (in the <I>pdim</I> direction) is stored as a scalar
+simulation box (in the <em>pdim</em> direction) is stored as a scalar
 quantity by this fix.  This quantity is zeroed when the fix is defined
 and accumlates thereafter, once every N steps.  The units of the
 quantity are momentum = mass*velocity.  The scalar value calculated by
-this fix is "intensive".
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the MISC package.  It is only enabled if LAMMPS
-was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>Swaps conserve both momentum and kinetic energy, even if the masses of
+this fix is &#8220;intensive&#8221;.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the MISC package.  It is only enabled if LAMMPS
+was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>Swaps conserve both momentum and kinetic energy, even if the masses of
 the swapped atoms are not equal.  Thus you should not need to
 thermostat the system.  If you do use a thermostat, you may want to
-apply it only to the non-swapped dimensions (other than <I>vdim</I>).
-</P>
-<P>LAMMPS does not check, but you should not use this fix to swap
-velocities of atoms that are in constrained molecules, e.g. via <A HREF = "fix_shake.html">fix
-shake</A> or <A HREF = "fix_rigid.html">fix rigid</A>.  This is because
+apply it only to the non-swapped dimensions (other than <em>vdim</em>).</p>
+<p>LAMMPS does not check, but you should not use this fix to swap
+velocities of atoms that are in constrained molecules, e.g. via <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> or <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>.  This is because
 application of the constraints will alter the amount of transferred
 momentum.  You should, however, be able to use flexible molecules.
-See the <A HREF = "#Maginn">Maginn paper</A> for an example of using this algorithm
-in a computation of alcohol molecule properties.
-</P>
-<P>When running a simulation with large, massive particles or molecules
+See the <a class="reference internal" href="#maginn"><span>Maginn paper</span></a> for an example of using this algorithm
+in a computation of alcohol molecule properties.</p>
+<p>When running a simulation with large, massive particles or molecules
 in a background solvent, you may want to only exchange momenta bewteen
-solvent particles.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_ave_spatial.html">fix ave/spatial</A>, <A HREF = "fix_thermal_conductivity.html">fix
-thermal/conductivity</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are swap = 1 and vtarget = INF.
-</P>
-<HR>
+solvent particles.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>, <a class="reference internal" href="fix_thermal_conductivity.html"><em>fix thermal/conductivity</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are swap = 1 and vtarget = INF.</p>
+<hr class="docutils" />
+<p id="muller-plathe"><strong>(Muller-Plathe)</strong> Muller-Plathe, Phys Rev E, 59, 4894-4898 (1999).</p>
+<p id="maginn"><strong>(Maginn)</strong> Kelkar, Rafferty, Maginn, Siepmann, Fluid Phase Equilibria,
+260, 218-231 (2007).</p>
+</div>
+</div>
 
-<A NAME = "Muller-Plathe"></A>
 
-<P><B>(Muller-Plathe)</B> Muller-Plathe, Phys Rev E, 59, 4894-4898 (1999).
-</P>
-<A NAME = "Maginn"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Maginn)</B> Kelkar, Rafferty, Maginn, Siepmann, Fluid Phase Equilibria,
-260, 218-231 (2007).
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
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+
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diff --git a/doc/fix_viscous.html b/doc/fix_viscous.html
index 9d890a071a..55bae73d16 100644
--- a/doc/fix_viscous.html
+++ b/doc/fix_viscous.html
@@ -1,45 +1,162 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-
-
-<HR>
-
-<H3>fix viscous command 
-</H3>
-<H3>fix viscous/cuda command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID viscous gamma keyword values ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>viscous = style name of this fix command 
-
-<LI>gamma = damping coefficient (force/velocity units) 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<PRE>keyword = <I>scale</I>
-  <I>scale</I> values = type ratio
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix viscous command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-viscous-command">
+<span id="index-0"></span><h1>fix viscous command<a class="headerlink" href="#fix-viscous-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-viscous-cuda-command">
+<h1>fix viscous/cuda command<a class="headerlink" href="#fix-viscous-cuda-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID viscous gamma keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>viscous = style name of this fix command</li>
+<li>gamma = damping coefficient (force/velocity units)</li>
+<li>zero or more keyword/value pairs may be appended</li>
+</ul>
+<pre class="literal-block">
+keyword = <em>scale</em>
+  <em>scale</em> values = type ratio
     type = atom type (1-N)
-    ratio = factor to scale the damping coefficient by 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 flow viscous 0.1
-fix 1 damp viscous 0.5 scale 3 2.5 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Add a viscous damping force to atoms in the group that is proportional
+    ratio = factor to scale the damping coefficient by
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 flow viscous 0.1
+fix 1 damp viscous 0.5 scale 3 2.5
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Add a viscous damping force to atoms in the group that is proportional
 to the velocity of the atom.  The added force can be thought of as a
 frictional interaction with implicit solvent, i.e. the no-slip Stokes
 drag on a spherical particle.  In granular simulations this can be
@@ -47,88 +164,139 @@ useful for draining the kinetic energy from the system in a controlled
 fashion.  If used without additional thermostatting (to add kinetic
 energy to the system), it has the effect of slowly (or rapidly)
 freezing the system; hence it can also be used as a simple energy
-minimization technique.
-</P>
-<P>The damping force F is given by F = - gamma * velocity.  The larger
+minimization technique.</p>
+<p>The damping force F is given by F = - gamma * velocity.  The larger
 the coefficient, the faster the kinetic energy is reduced.  If the
-optional keyword <I>scale</I> is used, gamma can scaled up or down by the
+optional keyword <em>scale</em> is used, gamma can scaled up or down by the
 specified factor for atoms of that type.  It can be used multiple
-times to adjust gamma for several atom types.
-</P>
-<P>IMPORTANT NOTE: You should specify gamma in force/velocity units.
+times to adjust gamma for several atom types.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">You should specify gamma in force/velocity units.
 This is not the same as mass/time units, at least for some of the
-LAMMPS <A HREF = "units.html">units</A> options like "real" or "metal" that are not
-self-consistent.
-</P>
-<P>In a Brownian dynamics context, gamma = Kb T / D, where Kb =
-Boltzmann's constant, T = temperature, and D = particle diffusion
+LAMMPS <a class="reference internal" href="units.html"><em>units</em></a> options like &#8220;real&#8221; or &#8220;metal&#8221; that are not
+self-consistent.</p>
+</div>
+<p>In a Brownian dynamics context, gamma = Kb T / D, where Kb =
+Boltzmann&#8217;s constant, T = temperature, and D = particle diffusion
 coefficient.  D can be written as Kb T / (3 pi eta d), where eta =
 dynamic viscosity of the frictional fluid and d = diameter of
 particle.  This means gamma = 3 pi eta d, and thus is proportional to
-the viscosity of the fluid and the particle diameter.
-</P>
-<P>In the current implementation, rather than have the user specify a
+the viscosity of the fluid and the particle diameter.</p>
+<p>In the current implementation, rather than have the user specify a
 viscosity, gamma is specified directly in force/velocity units.  If
 needed, gamma can be adjusted for atoms of different sizes
-(i.e. sigma) by using the <I>scale</I> keyword.
-</P>
-<P>Note that Brownian dynamics models also typically include a randomized
-force term to thermostat the system at a chosen temperature.  The <A HREF = "fix_langevin.html">fix
-langevin</A> command does this.  It has the same
+(i.e. sigma) by using the <em>scale</em> keyword.</p>
+<p>Note that Brownian dynamics models also typically include a randomized
+force term to thermostat the system at a chosen temperature.  The <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> command does this.  It has the same
 viscous damping term as fix viscous and adds a random force to each
 atom.  The random force term is proportional to the sqrt of the chosen
 thermostatting temperature.  Thus if you use fix langevin with a
 target T = 0, its random force term is zero, and you are essentially
 performing the same operation as fix viscous.  Also note that the
-gamma of fix viscous is related to the damping parameter of <A HREF = "fix_langevin.html">fix
-langevin</A>, however the former is specified in units
+gamma of fix viscous is related to the damping parameter of <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>, however the former is specified in units
 of force/velocity and the latter in units of time, so that it can more
-easily be used as a thermostat.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I> suffix are functionally the same as the
+easily be used as a thermostat.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em> suffix are functionally the same as the
 corresponding style without the suffix.  They have been optimized to
 run faster, depending on your available hardware, as discussed in
-<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.  The
+<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.  The
 accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA package.  They are
-only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+results, except for round-off and precision issues.</p>
+<p>These accelerated styles are part of the USER-CUDA package.  They are
+only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-</P>
-<P>The forces due to this fix are imposed during an energy minimization,
-invoked by the <A HREF = "minimize.html">minimize</A> command.  This fix should only
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
+<p>The forces due to this fix are imposed during an energy minimization,
+invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.  This fix should only
 be used with damped dynamics minimizers that allow for
-non-conservative forces.  See the <A HREF = "min_style.html">min_style</A> command
-for details.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_langevin.html">fix langevin</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+non-conservative forces.  See the <a class="reference internal" href="min_style.html"><em>min_style</em></a> command
+for details.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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diff --git a/doc/fix_wall.html b/doc/fix_wall.html
index 891863492f..153b9590b7 100644
--- a/doc/fix_wall.html
+++ b/doc/fix_wall.html
@@ -1,213 +1,313 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>fix wall/lj93 command 
-</H3>
-<H3>fix wall/lj126 command 
-</H3>
-<H3>fix wall/lj1043 command 
-</H3>
-<H3>fix wall/colloid command 
-</H3>
-<H3>fix wall/harmonic command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID style face args ... keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>style = <I>wall/lj93</I> or <I>wall/lj126</I> or <I>wall/lj1043</I> or <I>wall/colloid</I> or <I>wall/harmonic</I> 
-
-<LI>one or more face/arg pairs may be appended 
-
-<LI>face = <I>xlo</I> or <I>xhi</I> or <I>ylo</I> or <I>yhi</I> or <I>zlo</I> or <I>zhi</I> 
-
-<PRE>  args = coord epsilon sigma cutoff
+      
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+    <li>fix wall/lj93 command</li>
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+            <a href="Section_commands.html#comm">Commands</a>
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+  </ul>
+  <hr/>
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+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-wall-lj93-command">
+<span id="index-0"></span><h1>fix wall/lj93 command<a class="headerlink" href="#fix-wall-lj93-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-wall-lj126-command">
+<h1>fix wall/lj126 command<a class="headerlink" href="#fix-wall-lj126-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-wall-lj1043-command">
+<h1>fix wall/lj1043 command<a class="headerlink" href="#fix-wall-lj1043-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-wall-colloid-command">
+<h1>fix wall/colloid command<a class="headerlink" href="#fix-wall-colloid-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="fix-wall-harmonic-command">
+<h1>fix wall/harmonic command<a class="headerlink" href="#fix-wall-harmonic-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID style face args ... keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>style = <em>wall/lj93</em> or <em>wall/lj126</em> or <em>wall/lj1043</em> or <em>wall/colloid</em> or <em>wall/harmonic</em></li>
+<li>one or more face/arg pairs may be appended</li>
+<li>face = <em>xlo</em> or <em>xhi</em> or <em>ylo</em> or <em>yhi</em> or <em>zlo</em> or <em>zhi</em></li>
+</ul>
+<pre class="literal-block">
+args = coord epsilon sigma cutoff
     coord = position of wall = EDGE or constant or variable
       EDGE = current lo or hi edge of simulation box
       constant = number like 0.0 or -30.0 (distance units)
-      variable = <A HREF = "variable.html">equal-style variable</A> like v_x or v_wiggle
+      variable = <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> like v_x or v_wiggle
     epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units)
       epsilon can be a variable (see below)
     sigma = size factor for wall-particle interaction (distance units)
       sigma can be a variable (see below)
-    cutoff = distance from wall at which wall-particle interaction is cut off (distance units) 
-</PRE>
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>units</I> or <I>fld</I> 
-
-<PRE>  <I>units</I> value = <I>lattice</I> or <I>box</I>
-    <I>lattice</I> = the wall position is defined in lattice units
-    <I>box</I> = the wall position is defined in simulation box units
-  <I>fld</I> value = <I>yes</I> or <I>no</I>
-    <I>yes</I> = invoke the wall constraint to be compatible with implicit FLD
-    <I>no</I> = invoke the wall constraint in the normal way
-  <I>pbc</I> value = <I>yes</I> or <I>no</I>
-    <I>yes</I> = allow periodic boundary in a wall dimension
-    <I>no</I> = require non-perioidic boundaries in any wall dimension 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix wallhi all wall/lj93 xlo -1.0 1.0 1.0 2.5 units box
+    cutoff = distance from wall at which wall-particle interaction is cut off (distance units)
+</pre>
+<ul class="simple">
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>units</em> or <em>fld</em></li>
+</ul>
+<pre class="literal-block">
+<em>units</em> value = <em>lattice</em> or <em>box</em>
+    <em>lattice</em> = the wall position is defined in lattice units
+    <em>box</em> = the wall position is defined in simulation box units
+  <em>fld</em> value = <em>yes</em> or <em>no</em>
+    <em>yes</em> = invoke the wall constraint to be compatible with implicit FLD
+    <em>no</em> = invoke the wall constraint in the normal way
+  <em>pbc</em> value = <em>yes</em> or <em>no</em>
+    <em>yes</em> = allow periodic boundary in a wall dimension
+    <em>no</em> = require non-perioidic boundaries in any wall dimension
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix wallhi all wall/lj93 xlo -1.0 1.0 1.0 2.5 units box
 fix wallhi all wall/lj93 xhi EDGE 1.0 1.0 2.5
 fix wallhi all wall/lj126 v_wiggle 23.2 1.0 1.0 2.5
-fix zwalls all wall/colloid zlo 0.0 1.0 1.0 0.858 zhi 40.0 1.0 1.0 0.858 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Bound the simulation domain on one or more of its faces with a flat
+fix zwalls all wall/colloid zlo 0.0 1.0 1.0 0.858 zhi 40.0 1.0 1.0 0.858
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Bound the simulation domain on one or more of its faces with a flat
 wall that interacts with the atoms in the group by generating a force
 on the atom in a direction perpendicular to the wall.  The energy of
-wall-particle interactions depends on the style.
-</P>
-<P>For style <I>wall/lj93</I>, the energy E is given by the 9/3 potential:
-</P>
-<CENTER><IMG SRC = "Eqs/fix_wall_lj93.jpg">
-</CENTER>
-<P>For style <I>wall/lj126</I>, the energy E is given by the 12/6 potential:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_lj.jpg">
-</CENTER>
-<P>For style <I>wall/lj1043</I>, the energy E is given by the 10/4/3 potential:
-</P>
-<CENTER><IMG SRC = "Eqs/fix_wall_lj1043.jpg">
-</CENTER>
-<P>For style <I>wall/colloid</I>, the energy E is given by an integrated form
-of the <A HREF = "pair_colloid.html">pair_style colloid</A> potential:
-</P>
-<CENTER><IMG SRC = "Eqs/fix_wall_colloid.jpg">
-</CENTER>
-<P>For style <I>wall/harmonic</I>, the energy E is given by a harmonic spring
-potential:
-</P>
-<CENTER><IMG SRC = "Eqs/fix_wall_harmonic.jpg">
-</CENTER>
-<P>In all cases, <I>r</I> is the distance from the particle to the wall at
-position <I>coord</I>, and Rc is the <I>cutoff</I> distance at which the
+wall-particle interactions depends on the style.</p>
+<p>For style <em>wall/lj93</em>, the energy E is given by the 9/3 potential:</p>
+<img alt="_images/fix_wall_lj93.jpg" class="align-center" src="_images/fix_wall_lj93.jpg" />
+<p>For style <em>wall/lj126</em>, the energy E is given by the 12/6 potential:</p>
+<img alt="_images/pair_lj.jpg" class="align-center" src="_images/pair_lj.jpg" />
+<p>For style <em>wall/lj1043</em>, the energy E is given by the 10/4/3 potential:</p>
+<img alt="_images/fix_wall_lj1043.jpg" class="align-center" src="_images/fix_wall_lj1043.jpg" />
+<p>For style <em>wall/colloid</em>, the energy E is given by an integrated form
+of the <a class="reference internal" href="pair_colloid.html"><em>pair_style colloid</em></a> potential:</p>
+<img alt="_images/fix_wall_colloid.jpg" class="align-center" src="_images/fix_wall_colloid.jpg" />
+<p>For style <em>wall/harmonic</em>, the energy E is given by a harmonic spring
+potential:</p>
+<img alt="_images/fix_wall_harmonic.jpg" class="align-center" src="_images/fix_wall_harmonic.jpg" />
+<p>In all cases, <em>r</em> is the distance from the particle to the wall at
+position <em>coord</em>, and Rc is the <em>cutoff</em> distance at which the
 particle and wall no longer interact.  The energy of the wall
 potential is shifted so that the wall-particle interaction energy is
-0.0 at the cutoff distance.
-</P>
-<P>Up to 6 walls or faces can be specified in a single command: <I>xlo</I>,
-<I>xhi</I>, <I>ylo</I>, <I>yhi</I>, <I>zlo</I>, <I>zhi</I>.  A <I>lo</I> face interacts with
+0.0 at the cutoff distance.</p>
+<p>Up to 6 walls or faces can be specified in a single command: <em>xlo</em>,
+<em>xhi</em>, <em>ylo</em>, <em>yhi</em>, <em>zlo</em>, <em>zhi</em>.  A <em>lo</em> face interacts with
 particles near the lower side of the simulation box in that dimension.
-A <I>hi</I> face interacts with particles near the upper side of the
-simulation box in that dimension.
-</P>
-<P>The position of each wall can be specified in one of 3 ways: as the
+A <em>hi</em> face interacts with particles near the upper side of the
+simulation box in that dimension.</p>
+<p>The position of each wall can be specified in one of 3 ways: as the
 EDGE of the simulation box, as a constant value, or as a variable.  If
 EDGE is used, then the corresponding boundary of the current
 simulation box is used.  If a numeric constant is specified then the
 wall is placed at that position in the appropriate dimension (x, y, or
 z).  In both the EDGE and constant cases, the wall will never move.
 If the wall position is a variable, it should be specified as v_name,
-where name is an <A HREF = "variable.html">equal-style variable</A> name.  In this
+where name is an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> name.  In this
 case the variable is evaluated each timestep and the result becomes
 the current position of the reflecting wall.  Equal-style variables
 can specify formulas with various mathematical functions, and include
-<A HREF = "thermo_style.html">thermo_style</A> command keywords for the simulation
+<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command keywords for the simulation
 box parameters and timestep and elapsed time.  Thus it is easy to
-specify a time-dependent wall position.  See examples below.
-</P>
-<P>For the <I>wall/lj93</I> and <I>wall/lj126</I> and <I>wall/lj1043</I> styles,
-<I>epsilon</I> and <I>sigma</I> are the usual Lennard-Jones parameters, which
+specify a time-dependent wall position.  See examples below.</p>
+<p>For the <em>wall/lj93</em> and <em>wall/lj126</em> and <em>wall/lj1043</em> styles,
+<em>epsilon</em> and <em>sigma</em> are the usual Lennard-Jones parameters, which
 determine the strength and size of the particle as it interacts with
-the wall.  Epsilon has energy units.  Note that this <I>epsilon</I> and
-<I>sigma</I> may be different than any <I>epsilon</I> or <I>sigma</I> values defined
-for a pair style that computes particle-particle interactions.
-</P>
-<P>The <I>wall/lj93</I> interaction is derived by integrating over a 3d
-half-lattice of Lennard-Jones 12/6 particles.  The <I>wall/lj126</I>
+the wall.  Epsilon has energy units.  Note that this <em>epsilon</em> and
+<em>sigma</em> may be different than any <em>epsilon</em> or <em>sigma</em> values defined
+for a pair style that computes particle-particle interactions.</p>
+<p>The <em>wall/lj93</em> interaction is derived by integrating over a 3d
+half-lattice of Lennard-Jones 12/6 particles.  The <em>wall/lj126</em>
 interaction is effectively a harder, more repulsive wall interaction.
-The <I>wall/lj1043</I> interaction is yet a different form of wall
-interaction, described in Magda et al in <A HREF = "#Magda">(Magda)</A>.
-</P>
-<P>For the <I>wall/colloid</I> style, <I>R</I> is the radius of the colloid
-particle, <I>D</I> is the distance from the surface of the colloid particle
-to the wall (r-R), and <I>sigma</I> is the size of a constituent LJ
+The <em>wall/lj1043</em> interaction is yet a different form of wall
+interaction, described in Magda et al in <a class="reference internal" href="#magda"><span>(Magda)</span></a>.</p>
+<p>For the <em>wall/colloid</em> style, <em>R</em> is the radius of the colloid
+particle, <em>D</em> is the distance from the surface of the colloid particle
+to the wall (r-R), and <em>sigma</em> is the size of a constituent LJ
 particle inside the colloid particle and wall.  Note that the cutoff
 distance Rc in this case is the distance from the colloid particle
-center to the wall.  The prefactor <I>epsilon</I> can be thought of as an
+center to the wall.  The prefactor <em>epsilon</em> can be thought of as an
 effective Hamaker constant with energy units for the strength of the
-colloid-wall interaction.  More specifically, the <I>epsilon</I> pre-factor
+colloid-wall interaction.  More specifically, the <em>epsilon</em> pre-factor
 = 4 * pi^2 * rho_wall * rho_colloid * epsilon * sigma^6, where epsilon
 and sigma are the LJ parameters for the constituent LJ
 particles. Rho_wall and rho_colloid are the number density of the
 constituent particles, in the wall and colloid respectively, in units
-of 1/volume.
-</P>
-<P>The <I>wall/colloid</I> interaction is derived by integrating over
-constituent LJ particles of size <I>sigma</I> within the colloid particle
-and a 3d half-lattice of Lennard-Jones 12/6 particles of size <I>sigma</I>
+of 1/volume.</p>
+<p>The <em>wall/colloid</em> interaction is derived by integrating over
+constituent LJ particles of size <em>sigma</em> within the colloid particle
+and a 3d half-lattice of Lennard-Jones 12/6 particles of size <em>sigma</em>
 in the wall.  As mentioned in the preceeding paragraph, the density of
 particles in the wall and colloid can be different, as specified by
-the <I>epsilon</I> pre-factor.
-</P>
-<P>For the <I>wall/harmonic</I> style, <I>epsilon</I> is effectively the spring
+the <em>epsilon</em> pre-factor.</p>
+<p>For the <em>wall/harmonic</em> style, <em>epsilon</em> is effectively the spring
 constant K, and has units (energy/distance^2).  The input parameter
-<I>sigma</I> is ignored.  The minimum energy position of the harmonic
-spring is at the <I>cutoff</I>.  This is a repulsive-only spring since the
-interaction is truncated at the <I>cutoff</I>
-</P>
-<P>For any wall, the <I>epsilon</I> and/or <I>sigma</I> parameter can be specified
-as an <A HREF = "variable.html">equal-style variable</A>, in which case it should be
+<em>sigma</em> is ignored.  The minimum energy position of the harmonic
+spring is at the <em>cutoff</em>.  This is a repulsive-only spring since the
+interaction is truncated at the <em>cutoff</em></p>
+<p>For any wall, the <em>epsilon</em> and/or <em>sigma</em> parameter can be specified
+as an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a>, in which case it should be
 specified as v_name, where name is the variable name.  As with a
 variable wall position, the variable is evaluated each timestep and
 the result becomes the current epsilon or sigma of the wall.
 Equal-style variables can specify formulas with various mathematical
-functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
+functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
 keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent wall interaction.
-</P>
-<P>IMPORTANT NOTE: For all of the styles, you must insure that r is
-always > 0 for all particles in the group, or LAMMPS will generate an
+time.  Thus it is easy to specify a time-dependent wall interaction.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">For all of the styles, you must insure that r is
+always &gt; 0 for all particles in the group, or LAMMPS will generate an
 error.  This means you cannot start your simulation with particles at
-the wall position <I>coord</I> (r = 0) or with particles on the wrong side
-of the wall (r < 0).  For the <I>wall/lj93</I> and <I>wall/lj126</I> styles, the
+the wall position <em>coord</em> (r = 0) or with particles on the wrong side
+of the wall (r &lt; 0).  For the <em>wall/lj93</em> and <em>wall/lj126</em> styles, the
 energy of the wall/particle interaction (and hence the force on the
-particle) blows up as r -> 0.  The <I>wall/colloid</I> style is even more
-restrictive, since the energy blows up as D = r-R -> 0.  This means
+particle) blows up as r -&gt; 0.  The <em>wall/colloid</em> style is even more
+restrictive, since the energy blows up as D = r-R -&gt; 0.  This means
 the finite-size particles of radius R must be a distance larger than R
-from the wall position <I>coord</I>.  The <I>harmonic</I> style is a softer
-potential and does not blow up as r -> 0, but you must use a large
-enough <I>epsilon</I> that particles always reamin on the correct side of
-the wall (r > 0).
-</P>
-<P>The <I>units</I> keyword determines the meaning of the distance units used
+from the wall position <em>coord</em>.  The <em>harmonic</em> style is a softer
+potential and does not blow up as r -&gt; 0, but you must use a large
+enough <em>epsilon</em> that particles always reamin on the correct side of
+the wall (r &gt; 0).</p>
+</div>
+<p>The <em>units</em> keyword determines the meaning of the distance units used
 to define a wall position, but only when a numeric constant or
 variable is used.  It is not relevant when EDGE is used to specify a
 face position.  In the variable case, the variable is assumed to
-produce a value compatible with the <I>units</I> setting you specify.
-</P>
-<P>A <I>box</I> value selects standard distance units as defined by the
-<A HREF = "units.html">units</A> command, e.g. Angstroms for units = real or metal.
-A <I>lattice</I> value means the distance units are in lattice spacings.
-The <A HREF = "lattice.html">lattice</A> command must have been previously used to
-define the lattice spacings.
-</P>
-<P>The <I>fld</I> keyword can be used with a <I>yes</I> setting to invoke the wall
+produce a value compatible with the <em>units</em> setting you specify.</p>
+<p>A <em>box</em> value selects standard distance units as defined by the
+<a class="reference internal" href="units.html"><em>units</em></a> command, e.g. Angstroms for units = real or metal.
+A <em>lattice</em> value means the distance units are in lattice spacings.
+The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have been previously used to
+define the lattice spacings.</p>
+<p>The <em>fld</em> keyword can be used with a <em>yes</em> setting to invoke the wall
 constraint before pairwise interactions are computed.  This allows an
-implicit FLD model using <A HREF = "pair_lubricateU.html">pair_style lubricateU</A>
+implicit FLD model using <a class="reference internal" href="pair_lubricateU.html"><em>pair_style lubricateU</em></a>
 to include the wall force in its calculations.  If the setting is
-<I>no</I>, wall forces are imposed after pairwise interactions, in the
-usual manner.
-</P>
-<P>The <I>pbc</I> keyword can be used with a <I>yes</I> setting to allow walls to
+<em>no</em>, wall forces are imposed after pairwise interactions, in the
+usual manner.</p>
+<p>The <em>pbc</em> keyword can be used with a <em>yes</em> setting to allow walls to
 be specified in a periodic dimension.  See the
-<A HREF = "boundary.html">boundary</A> command for options on simulation box
-boundaries.  The default for <I>pbc</I> is <I>no</I>, which means the system
+<a class="reference internal" href="boundary.html"><em>boundary</em></a> command for options on simulation box
+boundaries.  The default for <em>pbc</em> is <em>no</em>, which means the system
 must be non-periodic when using a wall.  But you may wish to use a
 periodic box.  E.g. to allow some particles to interact with the wall
 via the fix group-ID, and others to pass through it and wrap around a
@@ -215,96 +315,154 @@ periodic box.  In this case you should insure that the wall if
 sufficiently far enough away from the box boundary.  If you do not,
 then particles may interact with both the wall and with periodic
 images on the other side of the box, which is probably not what you
-want.
-</P>
-<HR>
-
-<P>Here are examples of variable definitions that move the wall position
+want.</p>
+<hr class="docutils" />
+<p>Here are examples of variable definitions that move the wall position
 in a time-dependent fashion using equal-style
-<A HREF = "variable.html">variables</A>.  The wall interaction parameters (epsilon,
-sigma) could be varied with additional variable definitions.
-</P>
-<PRE>variable ramp equal ramp(0,10)
-fix 1 all wall xlo v_ramp 1.0 1.0 2.5 
-</PRE>
-<PRE>variable linear equal vdisplace(0,20)
-fix 1 all wall xlo v_linear 1.0 1.0 2.5 
-</PRE>
-<PRE>variable wiggle equal swiggle(0.0,5.0,3.0)
-fix 1 all wall xlo v_wiggle 1.0 1.0 2.5 
-</PRE>
-<PRE>variable wiggle equal cwiggle(0.0,5.0,3.0)
-fix 1 all wall xlo v_wiggle 1.0 1.0 2.5 
-</PRE>
-<P>The ramp(lo,hi) function adjusts the wall position linearly from lo to
+<a class="reference internal" href="variable.html"><em>variables</em></a>.  The wall interaction parameters (epsilon,
+sigma) could be varied with additional variable definitions.</p>
+<div class="highlight-python"><div class="highlight"><pre>variable ramp equal ramp(0,10)
+fix 1 all wall xlo v_ramp 1.0 1.0 2.5
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>variable linear equal vdisplace(0,20)
+fix 1 all wall xlo v_linear 1.0 1.0 2.5
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>variable wiggle equal swiggle(0.0,5.0,3.0)
+fix 1 all wall xlo v_wiggle 1.0 1.0 2.5
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>variable wiggle equal cwiggle(0.0,5.0,3.0)
+fix 1 all wall xlo v_wiggle 1.0 1.0 2.5
+</pre></div>
+</div>
+<p>The ramp(lo,hi) function adjusts the wall position linearly from lo to
 hi over the course of a run.  The vdisplace(c0,velocity) function does
 something similar using the equation position = c0 + velocity*delta,
-where delta is the elapsed time.
-</P>
-<P>The swiggle(c0,A,period) function causes the wall position to
+where delta is the elapsed time.</p>
+<p>The swiggle(c0,A,period) function causes the wall position to
 oscillate sinusoidally according to this equation, where omega = 2 PI
-/ period:
-</P>
-<PRE>position = c0 + A sin(omega*delta) 
-</PRE>
-<P>The cwiggle(c0,A,period) function causes the wall position to
+/ period:</p>
+<div class="highlight-python"><div class="highlight"><pre>position = c0 + A sin(omega*delta)
+</pre></div>
+</div>
+<p>The cwiggle(c0,A,period) function causes the wall position to
 oscillate sinusoidally according to this equation, which will have an
 initial wall velocity of 0.0, and thus may impose a gentler
-perturbation on the particles:
-</P>
-<PRE>position = c0 + A (1 - cos(omega*delta)) 
-</PRE>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+perturbation on the particles:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">position</span> <span class="o">=</span> <span class="n">c0</span> <span class="o">+</span> <span class="n">A</span> <span class="p">(</span><span class="mi">1</span> <span class="o">-</span> <span class="n">cos</span><span class="p">(</span><span class="n">omega</span><span class="o">*</span><span class="n">delta</span><span class="p">))</span>
+</pre></div>
+</div>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
 fix to add the energy of interaction between atoms and each wall to
-the system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
-output</A>.
-</P>
-<P>This fix computes a global scalar energy and a global vector of
-forces, which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  Note that the scalar energy is
+the system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
+<p>This fix computes a global scalar energy and a global vector of
+forces, which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  Note that the scalar energy is
 the sum of interactions with all defined walls.  If you want the
 energy on a per-wall basis, you need to use multiple fix wall
 commands.  The length of the vector is equal to the number of walls
 defined by the fix.  Each vector value is the normal force on a
 specific wall.  Note that an outward force on a wall will be a
-negative value for <I>lo</I> walls and a positive value for <I>hi</I> walls.
-The scalar and vector values calculated by this fix are "extensive".
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.
-</P>
-<P>The forces due to this fix are imposed during an energy minimization,
-invoked by the <A HREF = "minimize.html">minimize</A> command.
-</P>
-<P>IMPORTANT NOTE: If you want the atom/wall interaction energy to be
+negative value for <em>lo</em> walls and a positive value for <em>hi</em> walls.
+The scalar and vector values calculated by this fix are &#8220;extensive&#8221;.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
+<p>The forces due to this fix are imposed during an energy minimization,
+invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you want the atom/wall interaction energy to be
 included in the total potential energy of the system (the quantity
-being minimized), you MUST enable the <A HREF = "fix_modify.html">fix_modify</A>
-<I>energy</I> option for this fix.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_wall_reflect.html">fix wall/reflect</A>,
-<A HREF = "fix_wall_gran.html">fix wall/gran</A>,
-<A HREF = "fix_wall_region.html">fix wall/region</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults units = lattice, fld = no, and pbc = no.
-</P>
-<HR>
+being minimized), you MUST enable the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a>
+<em>energy</em> option for this fix.</p>
+</div>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_wall_reflect.html"><em>fix wall/reflect</em></a>,
+<a class="reference internal" href="fix_wall_gran.html"><em>fix wall/gran</em></a>,
+<a class="reference internal" href="fix_wall_region.html"><em>fix wall/region</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults units = lattice, fld = no, and pbc = no.</p>
+<hr class="docutils" />
+<p id="magda"><strong>(Magda)</strong> Magda, Tirrell, Davis, J Chem Phys, 83, 1888-1901 (1985);
+erratum in JCP 84, 2901 (1986).</p>
+</div>
+</div>
 
-<A NAME = "Magda"></A>
 
-<P><B>(Magda)</B> Magda, Tirrell, Davis, J Chem Phys, 83, 1888-1901 (1985);
-erratum in JCP 84, 2901 (1986).
-</P>
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diff --git a/doc/fix_wall_gran.html b/doc/fix_wall_gran.html
index 032beac914..3e30a61499 100644
--- a/doc/fix_wall_gran.html
+++ b/doc/fix_wall_gran.html
@@ -1,84 +1,193 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-
-
-<HR>
-
-<H3>fix wall/gran command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID wall/gran Kn Kt gamma_n gamma_t xmu dampflag wallstyle args keyword values ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>wall/gran = style name of this fix command 
-
-<LI>Kn = elastic constant for normal particle repulsion (force/distance units or pressure units - see discussion below) 
-
-<LI>Kt = elastic constant for tangential contact (force/distance units or pressure units - see discussion below) 
-
-<LI>gamma_n = damping coefficient for collisions in normal direction (1/time units or 1/time-distance units - see discussion below) 
-
-<LI>gamma_t = damping coefficient for collisions in tangential direction (1/time units or 1/time-distance units - see discussion below) 
-
-<LI>xmu = static yield criterion (unitless value between 0.0 and 1.0e4) 
-
-<LI>dampflag = 0 or 1 if tangential damping force is excluded or included 
-
-<LI>wallstyle = <I>xplane</I> or <I>yplane</I> or <I>zplane</I> or <I>zcylinder</I> 
-
-<LI>args = list of arguments for a particular style 
-
-<PRE>  <I>xplane</I> or <I>yplane</I> or <I>zplane</I> args = lo hi
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
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+      
+    <li>fix wall/gran command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-wall-gran-command">
+<span id="index-0"></span><h1>fix wall/gran command<a class="headerlink" href="#fix-wall-gran-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID wall/gran Kn Kt gamma_n gamma_t xmu dampflag wallstyle args keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>wall/gran = style name of this fix command</li>
+<li>Kn = elastic constant for normal particle repulsion (force/distance units or pressure units - see discussion below)</li>
+<li>Kt = elastic constant for tangential contact (force/distance units or pressure units - see discussion below)</li>
+<li>gamma_n = damping coefficient for collisions in normal direction (1/time units or 1/time-distance units - see discussion below)</li>
+<li>gamma_t = damping coefficient for collisions in tangential direction (1/time units or 1/time-distance units - see discussion below)</li>
+<li>xmu = static yield criterion (unitless value between 0.0 and 1.0e4)</li>
+<li>dampflag = 0 or 1 if tangential damping force is excluded or included</li>
+<li>wallstyle = <em>xplane</em> or <em>yplane</em> or <em>zplane</em> or <em>zcylinder</em></li>
+<li>args = list of arguments for a particular style</li>
+</ul>
+<pre class="literal-block">
+<em>xplane</em> or <em>yplane</em> or <em>zplane</em> args = lo hi
     lo,hi = position of lower and upper plane (distance units), either can be NULL)
-  <I>zcylinder</I> args = radius
-    radius = cylinder radius (distance units) 
-</PRE>
-<LI>zero or more keyword/value pairs may be appended to args 
-
-<LI>keyword = <I>wiggle</I> or <I>shear</I> 
-
-<PRE>  <I>wiggle</I> values = dim amplitude period
-    dim = <I>x</I> or <I>y</I> or <I>z</I>
+  <em>zcylinder</em> args = radius
+    radius = cylinder radius (distance units)
+</pre>
+<ul class="simple">
+<li>zero or more keyword/value pairs may be appended to args</li>
+<li>keyword = <em>wiggle</em> or <em>shear</em></li>
+</ul>
+<pre class="literal-block">
+<em>wiggle</em> values = dim amplitude period
+    dim = <em>x</em> or <em>y</em> or <em>z</em>
     amplitude = size of oscillation (distance units)
     period = time of oscillation (time units)
-  <I>shear</I> values = dim vshear
-    dim = <I>x</I> or <I>y</I> or <I>z</I>
-    vshear = magnitude of shear velocity (velocity units) 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix 1 all wall/gran 200000.0 NULL 50.0 NULL 0.5 0 xplane -10.0 10.0 
-fix 1 all wall/gran 200000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 NULL 
-fix 2 all wall/gran 100000.0 20000.0 50.0 30.0 0.5 1 zcylinder 15.0 wiggle z 3.0 2.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Bound the simulation domain of a granular system with a frictional
+  <em>shear</em> values = dim vshear
+    dim = <em>x</em> or <em>y</em> or <em>z</em>
+    vshear = magnitude of shear velocity (velocity units)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all wall/gran 200000.0 NULL 50.0 NULL 0.5 0 xplane -10.0 10.0
+fix 1 all wall/gran 200000.0 NULL 50.0 NULL 0.5 0 zplane 0.0 NULL
+fix 2 all wall/gran 100000.0 20000.0 50.0 30.0 0.5 1 zcylinder 15.0 wiggle z 3.0 2.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Bound the simulation domain of a granular system with a frictional
 wall.  All particles in the group interact with the wall when they are
-close enough to touch it.
-</P>
-<P>The first set of parameters (Kn, Kt, gamma_n, gamma_t, xmu, and
+close enough to touch it.</p>
+<p>The first set of parameters (Kn, Kt, gamma_n, gamma_t, xmu, and
 dampflag) have the same meaning as those specified with the
-<A HREF = "pair_gran.html">pair_style granular</A> force fields.  This means a NULL
+<a class="reference internal" href="pair_gran.html"><em>pair_style granular</em></a> force fields.  This means a NULL
 can be used for either Kt or gamma_t as described on that page.  If a
 NULL is used for Kt, then a default value is used where Kt = 2/7 Kn.
 If a NULL is used for gamma_t, then a default value is used where
-gamma_t = 1/2 gamma_n.
-</P>
-<P>The nature of the wall/particle interactions are determined by which
-pair_style is used in your input script: <I>hooke</I>, <I>hooke/history</I>, or
-<I>hertz/history</I>.  The equation for the force between the wall and
+gamma_t = 1/2 gamma_n.</p>
+<p>The nature of the wall/particle interactions are determined by which
+pair_style is used in your input script: <em>hooke</em>, <em>hooke/history</em>, or
+<em>hertz/history</em>.  The equation for the force between the wall and
 particles touching it is the same as the corresponding equation on the
-<A HREF = "pair_gran.html">pair_style granular</A> doc page, in the limit of one of
+<a class="reference internal" href="pair_gran.html"><em>pair_style granular</em></a> doc page, in the limit of one of
 the two particles going to infinite radius and mass (flat wall).
 I.e. delta = radius - r = overlap of particle with wall, m_eff = mass
 of particle, and sqrt(RiRj/Ri+Rj) becomes sqrt(radius of particle).
@@ -87,10 +196,10 @@ doc page.  The meaning of xmu and dampflag are also as described on
 that page.  Note that you can choose different values for these 6
 wall/particle coefficients than for particle/particle interactions, if
 you wish your wall to interact differently with the particles, e.g. if
-the wall is a different material.
-</P>
-<P>IMPORTANT NOTE: As discussed on the doc page for <A HREF = "pair_gran.html">pair_style
-granular</A>, versions of LAMMPS before 9Jan09 used a
+the wall is a different material.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">As discussed on the doc page for <a class="reference internal" href="pair_gran.html"><em>pair_style granular</em></a>, versions of LAMMPS before 9Jan09 used a
 different equation for Hertzian interactions.  This means Hertizian
 wall/particle interactions have also changed.  They now include a
 sqrt(radius) term which was not present before.  Also the previous
@@ -101,76 +210,131 @@ appropriately in the current code to reproduce the results of a
 prevoius Hertzian monodisperse calculation.  For example, for the
 common case of a monodisperse system with particles of diameter 1, Kn,
 Kt, gamma_n, and gamma_s should be set sqrt(2.0) larger than they were
-previously.
-</P>
-<P>The <I>wallstyle</I> can be planar or cylindrical.  The 3 planar options
+previously.</p>
+</div>
+<p>The <em>wallstyle</em> can be planar or cylindrical.  The 3 planar options
 specify a pair of walls in a dimension.  Wall positions are given by
-<I>lo</I> and <I>hi</I>.  Either of the values can be specified as NULL if a
-single wall is desired.  For a <I>zcylinder</I> wallstyle, the cylinder's
-axis is at x = y = 0.0, and the radius of the cylinder is specified.
-</P>
-<P>Optionally, the wall can be moving, if the <I>wiggle</I> or <I>shear</I>
-keywords are appended.  Both keywords cannot be used together.
-</P>
-<P>For the <I>wiggle</I> keyword, the wall oscillates sinusoidally, similar to
+<em>lo</em> and <em>hi</em>.  Either of the values can be specified as NULL if a
+single wall is desired.  For a <em>zcylinder</em> wallstyle, the cylinder&#8217;s
+axis is at x = y = 0.0, and the radius of the cylinder is specified.</p>
+<p>Optionally, the wall can be moving, if the <em>wiggle</em> or <em>shear</em>
+keywords are appended.  Both keywords cannot be used together.</p>
+<p>For the <em>wiggle</em> keyword, the wall oscillates sinusoidally, similar to
 the oscillations of particles which can be specified by the
-<A HREF = "fix_move.html">fix_move</A> command.  This is useful in packing
-simulations of granular particles.  The arguments to the <I>wiggle</I>
-keyword specify a dimension for the motion, as well as it's
-<I>amplitude</I> and <I>period</I>.  Note that if the dimension is in the plane
+<a class="reference internal" href="fix_move.html"><em>fix_move</em></a> command.  This is useful in packing
+simulations of granular particles.  The arguments to the <em>wiggle</em>
+keyword specify a dimension for the motion, as well as it&#8217;s
+<em>amplitude</em> and <em>period</em>.  Note that if the dimension is in the plane
 of the wall, this is effectively a shearing motion.  If the dimension
 is perpendicular to the wall, it is more of a shaking motion.  A
-<I>zcylinder</I> wall can only be wiggled in the z dimension.
-</P>
-<P>Each timestep, the position of a wiggled wall in the appropriate <I>dim</I>
-is set according to this equation:
-</P>
-<PRE>position = coord + A - A cos (omega * delta) 
-</PRE>
-<P>where <I>coord</I> is the specified initial position of the wall, <I>A</I> is
-the <I>amplitude</I>, <I>omega</I> is 2 PI / <I>period</I>, and <I>delta</I> is the time
+<em>zcylinder</em> wall can only be wiggled in the z dimension.</p>
+<p>Each timestep, the position of a wiggled wall in the appropriate <em>dim</em>
+is set according to this equation:</p>
+<div class="highlight-python"><div class="highlight"><pre>position = coord + A - A cos (omega * delta)
+</pre></div>
+</div>
+<p>where <em>coord</em> is the specified initial position of the wall, <em>A</em> is
+the <em>amplitude</em>, <em>omega</em> is 2 PI / <em>period</em>, and <em>delta</em> is the time
 elapsed since the fix was specified.  The velocity of the wall is set
-to the derivative of this expression.
-</P>
-<P>For the <I>shear</I> keyword, the wall moves continuously in the specified
-dimension with velocity <I>vshear</I>.  The dimension must be tangential to
-walls with a planar <I>wallstyle</I>, e.g. in the <I>y</I> or <I>z</I> directions for
-an <I>xplane</I> wall.  For <I>zcylinder</I> walls, a dimension of <I>z</I> means the
-cylinder is moving in the z-direction along it's axis.  A dimension of
-<I>x</I> or <I>y</I> means the cylinder is spinning around the z-axis, either in
-the clockwise direction for <I>vshear</I> > 0 or counter-clockwise for
-<I>vshear</I> < 0.  In this case, <I>vshear</I> is the tangential velocity of
-the wall at whatever <I>radius</I> has been defined.
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>This fix writes the shear friction state of atoms interacting with the
-wall to <A HREF = "restart.html">binary restart files</A>, so that a simulation can
-continue correctly if granular potentials with shear "history" effects
-are being used.  See the <A HREF = "read_restart.html">read_restart</A> command for
+to the derivative of this expression.</p>
+<p>For the <em>shear</em> keyword, the wall moves continuously in the specified
+dimension with velocity <em>vshear</em>.  The dimension must be tangential to
+walls with a planar <em>wallstyle</em>, e.g. in the <em>y</em> or <em>z</em> directions for
+an <em>xplane</em> wall.  For <em>zcylinder</em> walls, a dimension of <em>z</em> means the
+cylinder is moving in the z-direction along it&#8217;s axis.  A dimension of
+<em>x</em> or <em>y</em> means the cylinder is spinning around the z-axis, either in
+the clockwise direction for <em>vshear</em> &gt; 0 or counter-clockwise for
+<em>vshear</em> &lt; 0.  In this case, <em>vshear</em> is the tangential velocity of
+the wall at whatever <em>radius</em> has been defined.</p>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>This fix writes the shear friction state of atoms interacting with the
+wall to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so that a simulation can
+continue correctly if granular potentials with shear &#8220;history&#8221; effects
+are being used.  See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for
 info on how to re-specify a fix in an input script that reads a
 restart file, so that the operation of the fix continues in an
-uninterrupted fashion.
-</P>
-<P>None of the <A HREF = "fix_modify.html">fix_modify</A> options are relevant to this
+uninterrupted fashion.</p>
+<p>None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options are relevant to this
 fix.  No global or per-atom quantities are stored by this fix for
-access by various <A HREF = "Section_howto.html#howto_15">output commands</A>.  No
-parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix is part of the GRANULAR package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>Any dimension (xyz) that has a granular wall must be non-periodic.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_move.html">fix_move</A>, <A HREF = "pair_gran.html">pair_style granular</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No
+parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix is part of the GRANULAR package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>Any dimension (xyz) that has a granular wall must be non-periodic.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_move.html"><em>fix_move</em></a>, <a class="reference internal" href="pair_gran.html"><em>pair_style granular</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
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diff --git a/doc/fix_wall_piston.html b/doc/fix_wall_piston.html
index b76361ce91..ba0204f5e6 100644
--- a/doc/fix_wall_piston.html
+++ b/doc/fix_wall_piston.html
@@ -1,131 +1,295 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-
-
-<HR>
-
-<H3>fix wall/piston command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID wall/piston face ... keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>wall/piston = style name of this fix command 
-
-<LI>face = <I>zlo</I> 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>pos</I> or <I>vel</I> or <I>ramp</I> or <I>units</I>  
-
-<PRE>  <I>pos</I> args = z
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix wall/piston command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-wall-piston-command">
+<span id="index-0"></span><h1>fix wall/piston command<a class="headerlink" href="#fix-wall-piston-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID wall/piston face ... keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>wall/piston = style name of this fix command</li>
+<li>face = <em>zlo</em></li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>pos</em> or <em>vel</em> or <em>ramp</em> or <em>units</em></li>
+</ul>
+<pre class="literal-block">
+<em>pos</em> args = z
     z = z coordinate at which the piston begins (distance units)
-  <I>vel</I> args = vz
+  <em>vel</em> args = vz
     vz = final velocity of the piston (velocity units)
-  <I>ramp</I> = use a linear velocity ramp from 0 to vz
-  <I>temp</I> args = target damp seed extent
+  <em>ramp</em> = use a linear velocity ramp from 0 to vz
+  <em>temp</em> args = target damp seed extent
     target = target velocity for region immediately ahead of the piston
     damp = damping paramter (time units)
     seed = random number seed for langevin kicks
     extent = extent of thermostated region (distance units)
-  <I>units</I> value = <I>lattice</I> or <I>box</I>
-    <I>lattice</I> = the wall position is defined in lattice units
-    <I>box</I> = the wall position is defined in simulation box units 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix xwalls all wall/piston zlo
+  <em>units</em> value = <em>lattice</em> or <em>box</em>
+    <em>lattice</em> = the wall position is defined in lattice units
+    <em>box</em> = the wall position is defined in simulation box units
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix xwalls all wall/piston zlo
 fix walls all wall/piston zlo pos 1.0 vel 10.0 units box
-fix top all wall/piston zlo vel 10.0 ramp 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Bound the simulation with a moving wall which reflect particles in the
+fix top all wall/piston zlo vel 10.0 ramp
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Bound the simulation with a moving wall which reflect particles in the
 specified group and drive the system with an effective infinite-mass
-piston capable of driving shock waves.
-</P>
-<P>A momentum mirror technique is used, which means that if an atom (or
+piston capable of driving shock waves.</p>
+<p>A momentum mirror technique is used, which means that if an atom (or
 the wall) moves such that an atom is outside the wall on a timestep by
-a distance delta (e.g. due to <A HREF = "fix_nve.html">fix nve</A>), then it is put
+a distance delta (e.g. due to <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>), then it is put
 back inside the face by the same delta, and the velocity relative to
 the moving wall is flipped in z.  For instance, a stationary particle
 hit with a piston wall with velocity vz, will end the timestep with a
-velocity of 2*vz.
-</P>
-<P>Currently the <I>face</I> keyword can only be <I>zlo</I>.  This creates a piston
+velocity of 2*vz.</p>
+<p>Currently the <em>face</em> keyword can only be <em>zlo</em>.  This creates a piston
 moving in the positive z direction.  Particles with z coordinate less
 than the wall position are reflected to a z coordinate greater than
 the wall position.  If the piston velocity is vpz and the particle
 velocity before reflection is vzi, the particle velocity after
-reflection is -vzi + 2*vpz.
-</P>
-<P>The initial position of the wall can be specified by the <I>pos</I> keyword.
-</P>
-<P>The final velocity of the wall can be specified by the <I>vel</I> keyword
-</P>
-<P>The <I>ramp</I> keyword will cause the wall/piston to adjust the velocity
-linearly from zero velocity to <I>vel</I> over the course of the run. If
-the <I>ramp</I> keyword is omitted then the wall/piston moves at a constant
-velocity defined by <I>vel</I>.
-</P>
-<P>The <I>temp</I> keyword will cause the region immediately in front of the
+reflection is -vzi + 2*vpz.</p>
+<p>The initial position of the wall can be specified by the <em>pos</em> keyword.</p>
+<p>The final velocity of the wall can be specified by the <em>vel</em> keyword</p>
+<p>The <em>ramp</em> keyword will cause the wall/piston to adjust the velocity
+linearly from zero velocity to <em>vel</em> over the course of the run. If
+the <em>ramp</em> keyword is omitted then the wall/piston moves at a constant
+velocity defined by <em>vel</em>.</p>
+<p>The <em>temp</em> keyword will cause the region immediately in front of the
 wall/piston to be thermostated with a Langevin thermostat.  This
 region moves with the piston.  The damping and kicking are measured in
 the reference frame of the piston.  So, a temperature of zero would
 mean all particles were moving at exactly the speed of the
-wall/piston.
-</P>
-<P>The <I>units</I> keyword determines the meaning of the distance units used
-to define a wall position, but only when a numeric constant is used.
-</P>
-<P>A <I>box</I> value selects standard distance units as defined by the
-<A HREF = "units.html">units</A> command, e.g. Angstroms for units = real or metal.
-A <I>lattice</I> value means the distance units are in lattice spacings.
-The <A HREF = "lattice.html">lattice</A> command must have been previously used to
-define the lattice spacings.
-</P>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+wall/piston.</p>
+<p>The <em>units</em> keyword determines the meaning of the distance units used
+to define a wall position, but only when a numeric constant is used.</p>
+<p>A <em>box</em> value selects standard distance units as defined by the
+<a class="reference internal" href="units.html"><em>units</em></a> command, e.g. Angstroms for units = real or metal.
+A <em>lattice</em> value means the distance units are in lattice spacings.
+The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have been previously used to
+define the lattice spacings.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howoto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This fix style is part of the SHOCK package.  It is only enabled if
-LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>The face that has the wall/piston must be boundary type 's' 
-(shrink-wrapped). The opposing face can be 
-any boundary type other than periodic.
-</P>
-<P>A wall/piston should not be used with rigid bodies such as those
-defined by a "fix rigid" command.  This is because the wall/piston
-displaces atoms directly rather than exerting a force on them.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_wall.html">fix wall/reflect</A> command, <A HREF = "fix_append_atoms.html">fix
-append/atoms</A> command
-</P>
-<P><B>Default:</B>
-</P>
-<P>The keyword defaults are pos = 0, vel = 0, units = lattice.
-</P>
-</HTML>
+by this fix for access by various <span class="xref std std-ref">output commands</span>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
+This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This fix style is part of the SHOCK package.  It is only enabled if
+LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>The face that has the wall/piston must be boundary type &#8216;s&#8217;
+(shrink-wrapped). The opposing face can be
+any boundary type other than periodic.</p>
+<p>A wall/piston should not be used with rigid bodies such as those
+defined by a &#8220;fix rigid&#8221; command.  This is because the wall/piston
+displaces atoms directly rather than exerting a force on them.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_wall.html"><em>fix wall/reflect</em></a> command, <a class="reference internal" href="fix_append_atoms.html"><em>fix append/atoms</em></a> command</p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The keyword defaults are pos = 0, vel = 0, units = lattice.</p>
+</div>
+</div>
+
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+++ b/doc/fix_wall_reflect.html
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-
-
-<HR>
-
-<H3>fix wall/reflect command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID wall/reflect face arg ... keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>wall/reflect = style name of this fix command 
-
-<LI>one or more face/arg pairs may be appended 
-
-<LI>face = <I>xlo</I> or <I>xhi</I> or <I>ylo</I> or <I>yhi</I> or <I>zlo</I> or <I>zhi</I> 
-
-<PRE>  <I>xlo</I>,<I>ylo</I>,<I>zlo</I> arg = EDGE or constant or variable
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix wall/reflect command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-wall-reflect-command">
+<span id="index-0"></span><h1>fix wall/reflect command<a class="headerlink" href="#fix-wall-reflect-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID wall/reflect face arg ... keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>wall/reflect = style name of this fix command</li>
+<li>one or more face/arg pairs may be appended</li>
+<li>face = <em>xlo</em> or <em>xhi</em> or <em>ylo</em> or <em>yhi</em> or <em>zlo</em> or <em>zhi</em></li>
+</ul>
+<pre class="literal-block">
+<em>xlo</em>,*ylo*,*zlo* arg = EDGE or constant or variable
     EDGE = current lo edge of simulation box
     constant = number like 0.0 or -30.0 (distance units)
-    variable = <A HREF = "variable.html">equal-style variable</A> like v_x or v_wiggle
-  <I>xhi</I>,<I>yhi</I>,<I>zhi</I> arg = EDGE or constant or variable
+    variable = <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> like v_x or v_wiggle
+  <em>xhi</em>,*yhi*,*zhi* arg = EDGE or constant or variable
     EDGE = current hi edge of simulation box
     constant = number like 50.0 or 100.3 (distance units)
-    variable = <A HREF = "variable.html">equal-style variable</A> like v_x or v_wiggle 
-</PRE>
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>units</I> 
-
-<PRE>  <I>units</I> value = <I>lattice</I> or <I>box</I>
-    <I>lattice</I> = the wall position is defined in lattice units
-    <I>box</I> = the wall position is defined in simulation box units 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix xwalls all wall/reflect xlo EDGE xhi EDGE
+    variable = <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> like v_x or v_wiggle
+</pre>
+<ul class="simple">
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>units</em></li>
+</ul>
+<pre class="literal-block">
+<em>units</em> value = <em>lattice</em> or <em>box</em>
+    <em>lattice</em> = the wall position is defined in lattice units
+    <em>box</em> = the wall position is defined in simulation box units
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix xwalls all wall/reflect xlo EDGE xhi EDGE
 fix walls all wall/reflect xlo 0.0 ylo 10.0 units box
-fix top all wall/reflect zhi v_pressdown 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Bound the simulation with one or more walls which reflect particles
-in the specified group when they attempt to move thru them. 
-</P>
-<P>Reflection means that if an atom moves outside the wall on a timestep
-by a distance delta (e.g. due to <A HREF = "fix_nve.html">fix nve</A>), then it is
+fix top all wall/reflect zhi v_pressdown
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Bound the simulation with one or more walls which reflect particles
+in the specified group when they attempt to move thru them.</p>
+<p>Reflection means that if an atom moves outside the wall on a timestep
+by a distance delta (e.g. due to <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a>), then it is
 put back inside the face by the same delta, and the sign of the
-corresponding component of its velocity is flipped.
-</P>
-<P>When used in conjunction with <A HREF = "fix_nve.html">fix nve</A> and <A HREF = "run_style.html">run_style
-verlet</A>, the resultant time-integration algorithm is
+corresponding component of its velocity is flipped.</p>
+<p>When used in conjunction with <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> and <a class="reference internal" href="run_style.html"><em>run_style verlet</em></a>, the resultant time-integration algorithm is
 equivalent to the primitive splitting algorithm (PSA) described by
-<A HREF = "#Bond">Bond</A>.  Because each reflection event divides
+<a class="reference internal" href="#bond"><span>Bond</span></a>.  Because each reflection event divides
 the corresponding timestep asymmetrically, energy conservation is only
 satisfied to O(dt), rather than to O(dt^2) as it would be for
-velocity-Verlet integration without reflective walls.
-</P>
-<P>Up to 6 walls or faces can be specified in a single command: <I>xlo</I>,
-<I>xhi</I>, <I>ylo</I>, <I>yhi</I>, <I>zlo</I>, <I>zhi</I>.  A <I>lo</I> face reflects particles
+velocity-Verlet integration without reflective walls.</p>
+<p>Up to 6 walls or faces can be specified in a single command: <em>xlo</em>,
+<em>xhi</em>, <em>ylo</em>, <em>yhi</em>, <em>zlo</em>, <em>zhi</em>.  A <em>lo</em> face reflects particles
 that move to a coordinate less than the wall position, back in the
-<I>hi</I> direction.  A <I>hi</I> face reflects particles that move to a
-coordinate higher than the wall position, back in the <I>lo</I> direction.
-</P>
-<P>The position of each wall can be specified in one of 3 ways: as the
+<em>hi</em> direction.  A <em>hi</em> face reflects particles that move to a
+coordinate higher than the wall position, back in the <em>lo</em> direction.</p>
+<p>The position of each wall can be specified in one of 3 ways: as the
 EDGE of the simulation box, as a constant value, or as a variable.  If
 EDGE is used, then the corresponding boundary of the current
 simulation box is used.  If a numeric constant is specified then the
 wall is placed at that position in the appropriate dimension (x, y, or
 z).  In both the EDGE and constant cases, the wall will never move.
 If the wall position is a variable, it should be specified as v_name,
-where name is an <A HREF = "variable.html">equal-style variable</A> name.  In this
+where name is an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> name.  In this
 case the variable is evaluated each timestep and the result becomes
 the current position of the reflecting wall.  Equal-style variables
 can specify formulas with various mathematical functions, and include
-<A HREF = "thermo_style.html">thermo_style</A> command keywords for the simulation
+<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command keywords for the simulation
 box parameters and timestep and elapsed time.  Thus it is easy to
-specify a time-dependent wall position.
-</P>
-<P>The <I>units</I> keyword determines the meaning of the distance units used
+specify a time-dependent wall position.</p>
+<p>The <em>units</em> keyword determines the meaning of the distance units used
 to define a wall position, but only when a numeric constant or
 variable is used.  It is not relevant when EDGE is used to specify a
 face position.  In the variable case, the variable is assumed to
-produce a value compatible with the <I>units</I> setting you specify.
-</P>
-<P>A <I>box</I> value selects standard distance units as defined by the
-<A HREF = "units.html">units</A> command, e.g. Angstroms for units = real or metal.
-A <I>lattice</I> value means the distance units are in lattice spacings.
-The <A HREF = "lattice.html">lattice</A> command must have been previously used to
-define the lattice spacings.
-</P>
-<HR>
-
-<P>Here are examples of variable definitions that move the wall position
+produce a value compatible with the <em>units</em> setting you specify.</p>
+<p>A <em>box</em> value selects standard distance units as defined by the
+<a class="reference internal" href="units.html"><em>units</em></a> command, e.g. Angstroms for units = real or metal.
+A <em>lattice</em> value means the distance units are in lattice spacings.
+The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have been previously used to
+define the lattice spacings.</p>
+<hr class="docutils" />
+<p>Here are examples of variable definitions that move the wall position
 in a time-dependent fashion using equal-style
-<A HREF = "variable.html">variables</A>.
-</P>
-<PRE>variable ramp equal ramp(0,10)
-fix 1 all wall/reflect xlo v_ramp 
-</PRE>
-<PRE>variable linear equal vdisplace(0,20)
-fix 1 all wall/reflect xlo v_linear 
-</PRE>
-<PRE>variable wiggle equal swiggle(0.0,5.0,3.0)
-fix 1 all wall/reflect xlo v_wiggle  
-</PRE>
-<PRE>variable wiggle equal cwiggle(0.0,5.0,3.0)
-fix 1 all wall/reflect xlo v_wiggle 
-</PRE>
-<P>The ramp(lo,hi) function adjusts the wall position linearly from lo to
+<a class="reference internal" href="variable.html"><em>variables</em></a>.</p>
+<div class="highlight-python"><div class="highlight"><pre>variable ramp equal ramp(0,10)
+fix 1 all wall/reflect xlo v_ramp
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>variable linear equal vdisplace(0,20)
+fix 1 all wall/reflect xlo v_linear
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>variable wiggle equal swiggle(0.0,5.0,3.0)
+fix 1 all wall/reflect xlo v_wiggle
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>variable wiggle equal cwiggle(0.0,5.0,3.0)
+fix 1 all wall/reflect xlo v_wiggle
+</pre></div>
+</div>
+<p>The ramp(lo,hi) function adjusts the wall position linearly from lo to
 hi over the course of a run.  The vdisplace(c0,velocity) function does
 something similar using the equation position = c0 + velocity*delta,
-where delta is the elapsed time.
-</P>
-<P>The swiggle(c0,A,period) function causes the wall position to
+where delta is the elapsed time.</p>
+<p>The swiggle(c0,A,period) function causes the wall position to
 oscillate sinusoidally according to this equation, where omega = 2 PI
-/ period:
-</P>
-<PRE>position = c0 + A sin(omega*delta) 
-</PRE>
-<P>The cwiggle(c0,A,period) function causes the wall position to
+/ period:</p>
+<div class="highlight-python"><div class="highlight"><pre>position = c0 + A sin(omega*delta)
+</pre></div>
+</div>
+<p>The cwiggle(c0,A,period) function causes the wall position to
 oscillate sinusoidally according to this equation, which will have an
 initial wall velocity of 0.0, and thus may impose a gentler
-perturbation on the particles:
-</P>
-<PRE>position = c0 + A (1 - cos(omega*delta)) 
-</PRE>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
+perturbation on the particles:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">position</span> <span class="o">=</span> <span class="n">c0</span> <span class="o">+</span> <span class="n">A</span> <span class="p">(</span><span class="mi">1</span> <span class="o">-</span> <span class="n">cos</span><span class="p">(</span><span class="n">omega</span><span class="o">*</span><span class="n">delta</span><span class="p">))</span>
+</pre></div>
+</div>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
 are relevant to this fix.  No global or per-atom quantities are stored
-by this fix for access by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  No parameter of this fix can
-be used with the <I>start/stop</I> keywords of the <A HREF = "run.html">run</A> command.
-This fix is not invoked during <A HREF = "minimize.html">energy minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>Any dimension (xyz) that has a reflecting wall must be non-periodic.
-</P>
-<P>A reflecting wall should not be used with rigid bodies such as those
-defined by a "fix rigid" command.  This is because the wall/reflect
+by this fix for access by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  No parameter of this fix can
+be used with the <em>start/stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a> command.
+This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>Any dimension (xyz) that has a reflecting wall must be non-periodic.</p>
+<p>A reflecting wall should not be used with rigid bodies such as those
+defined by a &#8220;fix rigid&#8221; command.  This is because the wall/reflect
 displaces atoms directly rather than exerts a force on them.  For
-rigid bodies, use a soft wall instead, such as <A HREF = "fix_wall.html">fix
-wall/lj93</A>.  LAMMPS will flag the use of a rigid
+rigid bodies, use a soft wall instead, such as <a class="reference internal" href="fix_wall.html"><em>fix wall/lj93</em></a>.  LAMMPS will flag the use of a rigid
 fix with fix wall/reflect with a warning, but will not generate an
-error.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_wall.html">fix wall/lj93</A>, <A HREF = "fix_oneway.html">fix oneway</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+error.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_wall.html"><em>fix wall/lj93</em></a>, <a class="reference internal" href="fix_oneway.html"><em>fix oneway</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="bond"><strong>(Bond)</strong> Bond and Leimkuhler, SIAM J Sci Comput, 30, p 134 (2007).</p>
+</div>
+</div>
 
-<A NAME = "Bond"></A>
 
-<P><B>(Bond)</B> Bond and Leimkuhler, SIAM J Sci Comput, 30, p 134 (2007).
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diff --git a/doc/fix_wall_region.html b/doc/fix_wall_region.html
index 9f4a5d06ce..fe95967fa2 100644
--- a/doc/fix_wall_region.html
+++ b/doc/fix_wall_region.html
@@ -1,72 +1,194 @@
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-
-
-<HR>
-
-<H3>fix wall/region command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID wall/region region-ID style epsilon sigma cutoff 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command
-<LI>wall/region = style name of this fix command
-<LI>region-ID = region whose boundary will act as wall
-<LI>style = <I>lj93</I> or <I>lj126</I> or <I>colloid</I> or <I>harmonic</I>
-<LI>epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units)
-<LI>sigma = size factor for wall-particle interaction (distance units)
-<LI>cutoff = distance from wall at which wall-particle interaction is cut off (distance units) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix wall all wall/region mySphere lj93 1.0 1.0 2.5 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Treat the surface of the geometric region defined by the <I>region-ID</I>
+      
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+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-wall-region-command">
+<span id="index-0"></span><h1>fix wall/region command<a class="headerlink" href="#fix-wall-region-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID wall/region region-ID style epsilon sigma cutoff
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>wall/region = style name of this fix command</li>
+<li>region-ID = region whose boundary will act as wall</li>
+<li>style = <em>lj93</em> or <em>lj126</em> or <em>colloid</em> or <em>harmonic</em></li>
+<li>epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units)</li>
+<li>sigma = size factor for wall-particle interaction (distance units)</li>
+<li>cutoff = distance from wall at which wall-particle interaction is cut off (distance units)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix wall all wall/region mySphere lj93 1.0 1.0 2.5
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Treat the surface of the geometric region defined by the <em>region-ID</em>
 as a bounding wall which interacts with nearby particles according to
 the specified style.  The distance between a particle and the surface
 is the distance to the nearest point on the surface and the force the
 wall exerts on the particle is along the direction between that point
 and the particle, which is the direction normal to the surface at that
 point.  Note that if the region surface is comprised of multiple
-"faces", then each face can exert a force on the particle if it is
-close enough.  E.g. for <A HREF = "region.html">region_style block</A>, a particle
+&#8220;faces&#8221;, then each face can exert a force on the particle if it is
+close enough.  E.g. for <a class="reference internal" href="region.html"><em>region_style block</em></a>, a particle
 in the interior, near a corner of the block, could feel wall forces
-from 1, 2, or 3 faces of the block.
-</P>
-<P>Regions are defined using the <A HREF = "region.html">region</A> command.  Note that
+from 1, 2, or 3 faces of the block.</p>
+<p>Regions are defined using the <a class="reference internal" href="region.html"><em>region</em></a> command.  Note that
 the region volume can be interior or exterior to the bounding surface,
 which will determine in which direction the surface interacts with
 particles, i.e. the direction of the surface normal.  Regions can
 either be primitive shapes (block, sphere, cylinder, etc) or
-combinations of primitive shapes specified via the <I>union</I> or
-<I>intersect</I> region styles.  These latter styles can be used to
+combinations of primitive shapes specified via the <em>union</em> or
+<em>intersect</em> region styles.  These latter styles can be used to
 construct particle containers with complex shapes.  Regions can also
-change over time via the <A HREF = "region.html">region</A> command keywords (move)
-and <I>rotate</I>.  If such a region is used with this fix, then the of
-region surface will move over time in the corresponding manner.
-</P>
-<P>IMPORTANT NOTE: As discussed on the <A HREF = "region.html">region</A> command doc
+change over time via the <a class="reference internal" href="region.html"><em>region</em></a> command keywords (move)
+and <em>rotate</em>.  If such a region is used with this fix, then the of
+region surface will move over time in the corresponding manner.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">As discussed on the <a class="reference internal" href="region.html"><em>region</em></a> command doc
 page, regions in LAMMPS do not get wrapped across periodic boundaries.
 It is up to you to insure that periodic or non-periodic boundaries are
-specified appropriately via the <A HREF = "boundary.html">boundary</A> command when
+specified appropriately via the <a class="reference internal" href="boundary.html"><em>boundary</em></a> command when
 using a region as a wall that bounds particle motion.  This also means
 that if you embed a region in your simulation box and want it to
-repulse particles from its surface (using the "side out" option in the
-<A HREF = "region.html">region</A> command), that its repulsive force will not be
-felt across a periodic boundary.
-</P>
-<P>IMPORTANT NOTE: For primitive regions with sharp corners and/or edges
+repulse particles from its surface (using the &#8220;side out&#8221; option in the
+<a class="reference internal" href="region.html"><em>region</em></a> command), that its repulsive force will not be
+felt across a periodic boundary.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">For primitive regions with sharp corners and/or edges
 (e.g. a block or cylinder), wall/particle forces are computed
-accurately for both interior and exterior regions.  For <I>union</I> and
-<I>intersect</I> regions, additional sharp corners and edges may be present
+accurately for both interior and exterior regions.  For <em>union</em> and
+<em>intersect</em> regions, additional sharp corners and edges may be present
 due to the intersection of the surfaces of 2 or more primitive
 volumes.  These corners and edges can be of two types: concave or
 convex.  Concave points/edges are like the corners of a cube as seen
@@ -78,133 +200,184 @@ LAMMPS does NOT compute the location of these convex points directly,
 and hence wall/particle forces in the cutoff volume around these
 points suffer from inaccuracies.  The basic problem is that the
 outward normal of the surface is not continuous at these points.  This
-can cause particles to feel no force (they don't "see" the wall) when
+can cause particles to feel no force (they don&#8217;t &#8220;see&#8221; the wall) when
 in one location, then move a distance epsilon, and suddenly feel a
-large force because they now "see" the wall.  In a worst-case
+large force because they now &#8220;see&#8221; the wall.  In a worst-case
 scenario, this can blow particles out of the simulation box.  Thus, as
 a general rule you should not use the fix wall/region command with
-<I>union</I> or <I>interesect</I> regions that have convex points or edges.
-</P>
-<P>IMPORTANT NOTE: Similarly, you should not define <I>union</I> or
-<I>intersert</I> regions for use with this command that share a common
+<em>union</em> or <em>interesect</em> regions that have convex points or edges.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Similarly, you should not define <em>union</em> or
+<em>intersert</em> regions for use with this command that share a common
 face, even if the face is smooth.  E.g. two regions of style block in
-a <I>union</I> region, where the two blocks have the same face.  This is
+a <em>union</em> region, where the two blocks have the same face.  This is
 because LAMMPS discards points that are part of multiple sub-regions
 when calculating wall/particle interactions, to avoid double-counting
 the interaction.  Having two coincident faces could cause the face to
 become invisible to the particles.  The solution is to make the two
-faces differ by epsilon in their position.
-</P>
-<P>The energy of wall-particle interactions depends on the specified
-style.
-</P>
-<P>For style <I>lj93</I>, the energy E is given by the 9/3 potential:
-</P>
-<CENTER><IMG SRC = "Eqs/fix_wall_lj93.jpg">
-</CENTER>
-<P>For style <I>lj126</I>, the energy E is given by the 12/6 potential:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_lj.jpg">
-</CENTER>
-<P>For style <I>colloid</I>, the energy E is given by an integrated form of
-the <A HREF = "pair_colloid.html">pair_style colloid</A> potential:
-</P>
-<CENTER><IMG SRC = "Eqs/fix_wall_colloid.jpg">
-</CENTER>
-<P>For style <I>wall/harmonic</I>, the energy E is given by a harmonic spring
-potential:
-</P>
-<CENTER><IMG SRC = "Eqs/fix_wall_harmonic.jpg">
-</CENTER>
-<P>In all cases, <I>r</I> is the distance from the particle to the region
-surface, and Rc is the <I>cutoff</I> distance at which the particle and
+faces differ by epsilon in their position.</p>
+</div>
+<p>The energy of wall-particle interactions depends on the specified
+style.</p>
+<p>For style <em>lj93</em>, the energy E is given by the 9/3 potential:</p>
+<img alt="_images/fix_wall_lj93.jpg" class="align-center" src="_images/fix_wall_lj93.jpg" />
+<p>For style <em>lj126</em>, the energy E is given by the 12/6 potential:</p>
+<img alt="_images/pair_lj.jpg" class="align-center" src="_images/pair_lj.jpg" />
+<p>For style <em>colloid</em>, the energy E is given by an integrated form of
+the <a class="reference internal" href="pair_colloid.html"><em>pair_style colloid</em></a> potential:</p>
+<img alt="_images/fix_wall_colloid.jpg" class="align-center" src="_images/fix_wall_colloid.jpg" />
+<p>For style <em>wall/harmonic</em>, the energy E is given by a harmonic spring
+potential:</p>
+<img alt="_images/fix_wall_harmonic.jpg" class="align-center" src="_images/fix_wall_harmonic.jpg" />
+<p>In all cases, <em>r</em> is the distance from the particle to the region
+surface, and Rc is the <em>cutoff</em> distance at which the particle and
 surface no longer interact.  The energy of the wall potential is
 shifted so that the wall-particle interaction energy is 0.0 at the
-cutoff distance.
-</P>
-<P>For the <I>lj93</I> and <I>lj126</I> styles, <I>epsilon</I> and <I>sigma</I> are the usual
+cutoff distance.</p>
+<p>For the <em>lj93</em> and <em>lj126</em> styles, <em>epsilon</em> and <em>sigma</em> are the usual
 Lennard-Jones parameters, which determine the strength and size of the
 particle as it interacts with the wall.  Epsilon has energy units.
-Note that this <I>epsilon</I> and <I>sigma</I> may be different than any
-<I>epsilon</I> or <I>sigma</I> values defined for a pair style that computes
-particle-particle interactions.
-</P>
-<P>The <I>lj93</I> interaction is derived by integrating over a 3d
-half-lattice of Lennard-Jones 12/6 particles.  The <I>lj126</I> interaction
-is effectively a harder, more repulsive wall interaction.
-</P>
-<P>For the <I>colloid</I> style, <I>epsilon</I> is effectively a Hamaker constant
-with energy units for the colloid-wall interaction, <I>R</I> is the radius
-of the colloid particle, <I>D</I> is the distance from the surface of the
-colloid particle to the wall (r-R), and <I>sigma</I> is the size of a
+Note that this <em>epsilon</em> and <em>sigma</em> may be different than any
+<em>epsilon</em> or <em>sigma</em> values defined for a pair style that computes
+particle-particle interactions.</p>
+<p>The <em>lj93</em> interaction is derived by integrating over a 3d
+half-lattice of Lennard-Jones 12/6 particles.  The <em>lj126</em> interaction
+is effectively a harder, more repulsive wall interaction.</p>
+<p>For the <em>colloid</em> style, <em>epsilon</em> is effectively a Hamaker constant
+with energy units for the colloid-wall interaction, <em>R</em> is the radius
+of the colloid particle, <em>D</em> is the distance from the surface of the
+colloid particle to the wall (r-R), and <em>sigma</em> is the size of a
 constituent LJ particle inside the colloid particle.  Note that the
 cutoff distance Rc in this case is the distance from the colloid
-particle center to the wall.
-</P>
-<P>The <I>colloid</I> interaction is derived by integrating over constituent
-LJ particles of size <I>sigma</I> within the colloid particle and a 3d
-half-lattice of Lennard-Jones 12/6 particles of size <I>sigma</I> in the
-wall.
-</P>
-<P>For the <I>wall/harmonic</I> style, <I>epsilon</I> is effectively the spring
+particle center to the wall.</p>
+<p>The <em>colloid</em> interaction is derived by integrating over constituent
+LJ particles of size <em>sigma</em> within the colloid particle and a 3d
+half-lattice of Lennard-Jones 12/6 particles of size <em>sigma</em> in the
+wall.</p>
+<p>For the <em>wall/harmonic</em> style, <em>epsilon</em> is effectively the spring
 constant K, and has units (energy/distance^2).  The input parameter
-<I>sigma</I> is ignored.  The minimum energy position of the harmonic
-spring is at the <I>cutoff</I>.  This is a repulsive-only spring since the
-interaction is truncated at the <I>cutoff</I>
-</P>
-<P>IMPORTANT NOTE: For all of the styles, you must insure that r is
-always > 0 for all particles in the group, or LAMMPS will generate an
+<em>sigma</em> is ignored.  The minimum energy position of the harmonic
+spring is at the <em>cutoff</em>.  This is a repulsive-only spring since the
+interaction is truncated at the <em>cutoff</em></p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">For all of the styles, you must insure that r is
+always &gt; 0 for all particles in the group, or LAMMPS will generate an
 error.  This means you cannot start your simulation with particles on
 the region surface (r = 0) or with particles on the wrong side of the
-region surface (r < 0).  For the <I>wall/lj93</I> and <I>wall/lj126</I> styles,
+region surface (r &lt; 0).  For the <em>wall/lj93</em> and <em>wall/lj126</em> styles,
 the energy of the wall/particle interaction (and hence the force on
-the particle) blows up as r -> 0.  The <I>wall/colloid</I> style is even
-more restrictive, since the energy blows up as D = r-R -> 0.  This
+the particle) blows up as r -&gt; 0.  The <em>wall/colloid</em> style is even
+more restrictive, since the energy blows up as D = r-R -&gt; 0.  This
 means the finite-size particles of radius R must be a distance larger
-than R from the region surface.  The <I>harmonic</I> style is a softer
-potential and does not blow up as r -> 0, but you must use a large
-enough <I>epsilon</I> that particles always reamin on the correct side of
-the region surface (r > 0).
-</P>
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.
-</P>
-<P>The <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option is supported by this
+than R from the region surface.  The <em>harmonic</em> style is a softer
+potential and does not blow up as r -&gt; 0, but you must use a large
+enough <em>epsilon</em> that particles always reamin on the correct side of
+the region surface (r &gt; 0).</p>
+</div>
+</div>
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
+<p>The <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option is supported by this
 fix to add the energy of interaction between atoms and the wall to the
-system's potential energy as part of <A HREF = "thermo_style.html">thermodynamic
-output</A>.
-</P>
-<P>This fix computes a global scalar energy and a global 3-length vector
-of forces, which can be accessed by various <A HREF = "Section_howto.html#howto_15">output
-commands</A>.  The scalar energy is the sum
+system&#8217;s potential energy as part of <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a>.</p>
+<p>This fix computes a global scalar energy and a global 3-length vector
+of forces, which can be accessed by various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The scalar energy is the sum
 of energy interactions for all particles interacting with the wall
 represented by the region surface.  The 3 vector quantities are the
 x,y,z components of the total force acting on the wall due to the
 particles.  The scalar and vector values calculated by this fix are
-"extensive".
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.
-</P>
-<P>The forces due to this fix are imposed during an energy minimization,
-invoked by the <A HREF = "minimize.html">minimize</A> command.
-</P>
-<P>IMPORTANT NOTE: If you want the atom/wall interaction energy to be
+&#8220;extensive&#8221;.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.</p>
+<p>The forces due to this fix are imposed during an energy minimization,
+invoked by the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you want the atom/wall interaction energy to be
 included in the total potential energy of the system (the quantity
-being minimized), you MUST enable the <A HREF = "fix_modify.html">fix_modify</A>
-<I>energy</I> option for this fix.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_wall.html">fix wall/lj93</A>,
-<A HREF = "fix_wall.html">fix wall/lj126</A>,
-<A HREF = "fix_wall.html">fix wall/colloid</A>,
-<A HREF = "fix_wall_gran.html">fix wall/gran</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+being minimized), you MUST enable the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a>
+<em>energy</em> option for this fix.</p>
+</div>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_wall.html"><em>fix wall/lj93</em></a>,
+<a class="reference internal" href="fix_wall.html"><em>fix wall/lj126</em></a>,
+<a class="reference internal" href="fix_wall.html"><em>fix wall/colloid</em></a>,
+<a class="reference internal" href="fix_wall_gran.html"><em>fix wall/gran</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
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diff --git a/doc/fix_wall_srd.html b/doc/fix_wall_srd.html
index ea3f64c68b..a76c35a4b9 100644
--- a/doc/fix_wall_srd.html
+++ b/doc/fix_wall_srd.html
@@ -1,203 +1,376 @@
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-
-
-<HR>
-
-<H3>fix wall/srd command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>fix ID group-ID wall/srd face arg ... keyword value ... 
-</PRE>
-<UL><LI>ID, group-ID are documented in <A HREF = "fix.html">fix</A> command 
-
-<LI>wall/srd = style name of this fix command 
-
-<LI>one or more face/arg pairs may be appended 
-
-<LI>face = <I>xlo</I> or <I>xhi</I> or <I>ylo</I> or <I>yhi</I> or <I>zlo</I> or <I>zhi</I> 
-
-<PRE>  <I>xlo</I>,<I>ylo</I>,<I>zlo</I> arg = EDGE or constant or variable
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>fix wall/srd command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="fix-wall-srd-command">
+<span id="index-0"></span><h1>fix wall/srd command<a class="headerlink" href="#fix-wall-srd-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix ID group-ID wall/srd face arg ... keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID, group-ID are documented in <a class="reference internal" href="fix.html"><em>fix</em></a> command</li>
+<li>wall/srd = style name of this fix command</li>
+<li>one or more face/arg pairs may be appended</li>
+<li>face = <em>xlo</em> or <em>xhi</em> or <em>ylo</em> or <em>yhi</em> or <em>zlo</em> or <em>zhi</em></li>
+</ul>
+<pre class="literal-block">
+<em>xlo</em>,*ylo*,*zlo* arg = EDGE or constant or variable
     EDGE = current lo edge of simulation box
     constant = number like 0.0 or -30.0 (distance units)
-    variable = <A HREF = "variable.html">equal-style variable</A> like v_x or v_wiggle
-  <I>xhi</I>,<I>yhi</I>,<I>zhi</I> arg = EDGE or constant or variable
+    variable = <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> like v_x or v_wiggle
+  <em>xhi</em>,*yhi*,*zhi* arg = EDGE or constant or variable
     EDGE = current hi edge of simulation box
     constant = number like 50.0 or 100.3 (distance units)
-    variable = <A HREF = "variable.html">equal-style variable</A> like v_x or v_wiggle 
-</PRE>
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>units</I> 
-
-<PRE>  <I>units</I> value = <I>lattice</I> or <I>box</I>
-    <I>lattice</I> = the wall position is defined in lattice units
-    <I>box</I> = the wall position is defined in simulation box units 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>fix xwalls all wall/srd xlo EDGE xhi EDGE
+    variable = <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> like v_x or v_wiggle
+</pre>
+<ul class="simple">
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>units</em></li>
+</ul>
+<pre class="literal-block">
+<em>units</em> value = <em>lattice</em> or <em>box</em>
+    <em>lattice</em> = the wall position is defined in lattice units
+    <em>box</em> = the wall position is defined in simulation box units
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>fix xwalls all wall/srd xlo EDGE xhi EDGE
 fix walls all wall/srd xlo 0.0 ylo 10.0 units box
-fix top all wall/srd zhi v_pressdown 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Bound the simulation with one or more walls which interact with
+fix top all wall/srd zhi v_pressdown
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Bound the simulation with one or more walls which interact with
 stochastic reaction dynamics (SRD) particles as slip (smooth) or
 no-slip (rough) flat surfaces.  The wall interaction is actually
-invoked via the <A HREF = "fix_srd.html">fix srd</A> command, only on the group of
+invoked via the <a class="reference internal" href="fix_srd.html"><em>fix srd</em></a> command, only on the group of
 SRD particles it defines, so the group setting for the fix wall/srd
-command is ignored.
-</P>
-<P>A particle/wall collision occurs if an SRD particle moves outside the
+command is ignored.</p>
+<p>A particle/wall collision occurs if an SRD particle moves outside the
 wall on a timestep.  This alters the position and velocity of the SRD
-particle and imparts a force to the wall.
-</P>
-<P>The <I>collision</I> and <I>Tsrd</I> settings specified via the <A HREF = "fix_srd.html">fix
-srd</A> command affect the SRD/wall collisions.  A <I>slip</I>
-setting for the <I>collision</I> keyword means that the tangential
+particle and imparts a force to the wall.</p>
+<p>The <em>collision</em> and <em>Tsrd</em> settings specified via the <a class="reference internal" href="fix_srd.html"><em>fix srd</em></a> command affect the SRD/wall collisions.  A <em>slip</em>
+setting for the <em>collision</em> keyword means that the tangential
 component of the SRD particle momentum is preserved.  Thus only a
 normal force is imparted to the wall.  The normal component of the new
 SRD velocity is sampled from a Gaussian distribution at temperature
-<I>Tsrd</I>.
-</P>
-<P>For a <I>noslip</I> setting of the <I>collision</I> keyword, both the normal and
+<em>Tsrd</em>.</p>
+<p>For a <em>noslip</em> setting of the <em>collision</em> keyword, both the normal and
 tangential components of the new SRD velocity are sampled from a
-Gaussian distribution at temperature <I>Tsrd</I>.  Additionally, a new
+Gaussian distribution at temperature <em>Tsrd</em>.  Additionally, a new
 tangential direction for the SRD velocity is chosen randomly.  This
 collision style imparts both a normal and tangential force to the
-wall.
-</P>
-<P>Up to 6 walls or faces can be specified in a single command: <I>xlo</I>,
-<I>xhi</I>, <I>ylo</I>, <I>yhi</I>, <I>zlo</I>, <I>zhi</I>.  A <I>lo</I> face reflects particles
+wall.</p>
+<p>Up to 6 walls or faces can be specified in a single command: <em>xlo</em>,
+<em>xhi</em>, <em>ylo</em>, <em>yhi</em>, <em>zlo</em>, <em>zhi</em>.  A <em>lo</em> face reflects particles
 that move to a coordinate less than the wall position, back in the
-<I>hi</I> direction.  A <I>hi</I> face reflects particles that move to a
-coordinate higher than the wall position, back in the <I>lo</I> direction.
-</P>
-<P>The position of each wall can be specified in one of 3 ways: as the
+<em>hi</em> direction.  A <em>hi</em> face reflects particles that move to a
+coordinate higher than the wall position, back in the <em>lo</em> direction.</p>
+<p>The position of each wall can be specified in one of 3 ways: as the
 EDGE of the simulation box, as a constant value, or as a variable.  If
 EDGE is used, then the corresponding boundary of the current
 simulation box is used.  If a numeric constant is specified then the
 wall is placed at that position in the appropriate dimension (x, y, or
 z).  In both the EDGE and constant cases, the wall will never move.
 If the wall position is a variable, it should be specified as v_name,
-where name is an <A HREF = "variable.html">equal-style variable</A> name.  In this
+where name is an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> name.  In this
 case the variable is evaluated each timestep and the result becomes
 the current position of the reflecting wall.  Equal-style variables
 can specify formulas with various mathematical functions, and include
-<A HREF = "thermo_style.html">thermo_style</A> command keywords for the simulation
+<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command keywords for the simulation
 box parameters and timestep and elapsed time.  Thus it is easy to
-specify a time-dependent wall position.
-</P>
-<P>IMPORTANT NOTE: Because the trajectory of the SRD particle is tracked
+specify a time-dependent wall position.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Because the trajectory of the SRD particle is tracked
 as it collides with the wall, you must insure that r = distance of the
-particle from the wall, is always > 0 for SRD particles, or LAMMPS
+particle from the wall, is always &gt; 0 for SRD particles, or LAMMPS
 will generate an error.  This means you cannot start your simulation
-with SRD particles at the wall position <I>coord</I> (r = 0) or with
-particles on the wrong side of the wall (r < 0).
-</P>
-<P>IMPORTANT NOTE: If you have 2 or more walls that come together at an
+with SRD particles at the wall position <em>coord</em> (r = 0) or with
+particles on the wrong side of the wall (r &lt; 0).</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you have 2 or more walls that come together at an
 edge or corner (e.g. walls in the x and y dimensions), then be sure to
-set the <I>overlap</I> keyword to <I>yes</I> in the <A HREF = "fix_srd.html">fix srd</A>
+set the <em>overlap</em> keyword to <em>yes</em> in the <a class="reference internal" href="fix_srd.html"><em>fix srd</em></a>
 command, since the walls effectively overlap when SRD particles
-collide with them.  LAMMPS will issue a warning if you do not do this.
-</P>
-<P>IMPORTANT NOTE: The walls of this fix only interact with SRD
-particles, as defined by the <A HREF = "fix_srd.html">fix srd</A> command.  If you
+collide with them.  LAMMPS will issue a warning if you do not do this.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The walls of this fix only interact with SRD
+particles, as defined by the <a class="reference internal" href="fix_srd.html"><em>fix srd</em></a> command.  If you
 are simulating a mixture containing other kinds of particles, then you
-should typically use <A HREF = "fix_wall.html">another wall command</A> to act on
+should typically use <a class="reference internal" href="fix_wall.html"><em>another wall command</em></a> to act on
 the other particles.  Since SRD particles will be colliding both with
 the walls and the other particles, it is important to insure that the
-other particle's finite extent does not overlap an SRD wall.  If you
+other particle&#8217;s finite extent does not overlap an SRD wall.  If you
 do not do this, you may generate errors when SRD particles end up
-"inside" another particle or a wall at the beginning of a collision
-step.
-</P>
-<P>The <I>units</I> keyword determines the meaning of the distance units used
+&#8220;inside&#8221; another particle or a wall at the beginning of a collision
+step.</p>
+</div>
+<p>The <em>units</em> keyword determines the meaning of the distance units used
 to define a wall position, but only when a numeric constant is used.
 It is not relevant when EDGE or a variable is used to specify a face
-position.
-</P>
-<P>A <I>box</I> value selects standard distance units as defined by the
-<A HREF = "units.html">units</A> command, e.g. Angstroms for units = real or metal.
-A <I>lattice</I> value means the distance units are in lattice spacings.
-The <A HREF = "lattice.html">lattice</A> command must have been previously used to
-define the lattice spacings.
-</P>
-<HR>
-
-<P>Here are examples of variable definitions that move the wall position
+position.</p>
+<p>A <em>box</em> value selects standard distance units as defined by the
+<a class="reference internal" href="units.html"><em>units</em></a> command, e.g. Angstroms for units = real or metal.
+A <em>lattice</em> value means the distance units are in lattice spacings.
+The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have been previously used to
+define the lattice spacings.</p>
+<hr class="docutils" />
+<p>Here are examples of variable definitions that move the wall position
 in a time-dependent fashion using equal-style
-<A HREF = "variable.html">variables</A>.
-</P>
-<PRE>variable ramp equal ramp(0,10)
-fix 1 all wall/srd xlo v_ramp 
-</PRE>
-<PRE>variable linear equal vdisplace(0,20)
-fix 1 all wall/srd xlo v_linear 
-</PRE>
-<PRE>variable wiggle equal swiggle(0.0,5.0,3.0)
-fix 1 all wall/srd xlo v_wiggle  
-</PRE>
-<PRE>variable wiggle equal cwiggle(0.0,5.0,3.0)
-fix 1 all wall/srd xlo v_wiggle 
-</PRE>
-<P>The ramp(lo,hi) function adjusts the wall position linearly from lo to
+<a class="reference internal" href="variable.html"><em>variables</em></a>.</p>
+<div class="highlight-python"><div class="highlight"><pre>variable ramp equal ramp(0,10)
+fix 1 all wall/srd xlo v_ramp
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>variable linear equal vdisplace(0,20)
+fix 1 all wall/srd xlo v_linear
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>variable wiggle equal swiggle(0.0,5.0,3.0)
+fix 1 all wall/srd xlo v_wiggle
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>variable wiggle equal cwiggle(0.0,5.0,3.0)
+fix 1 all wall/srd xlo v_wiggle
+</pre></div>
+</div>
+<p>The ramp(lo,hi) function adjusts the wall position linearly from lo to
 hi over the course of a run.  The displace(c0,velocity) function does
 something similar using the equation position = c0 + velocity*delta,
-where delta is the elapsed time.
-</P>
-<P>The swiggle(c0,A,period) function causes the wall position to
+where delta is the elapsed time.</p>
+<p>The swiggle(c0,A,period) function causes the wall position to
 oscillate sinusoidally according to this equation, where omega = 2 PI
-/ period:
-</P>
-<PRE>position = c0 + A sin(omega*delta) 
-</PRE>
-<P>The cwiggle(c0,A,period) function causes the wall position to
+/ period:</p>
+<div class="highlight-python"><div class="highlight"><pre>position = c0 + A sin(omega*delta)
+</pre></div>
+</div>
+<p>The cwiggle(c0,A,period) function causes the wall position to
 oscillate sinusoidally according to this equation, which will have an
 initial wall velocity of 0.0, and thus may impose a gentler
-perturbation on the particles:
-</P>
-<PRE>position = c0 + A (1 - cos(omega*delta)) 
-</PRE>
-<HR>
-
-<P><B>Restart, fix_modify, output, run start/stop, minimize info:</B>
-</P>
-<P>No information about this fix is written to <A HREF = "restart.html">binary restart
-files</A>.  None of the <A HREF = "fix_modify.html">fix_modify</A> options
-are relevant to this fix.
-</P>
-<P>This fix computes a global array of values which can be accessed by
-various <A HREF = "Section_howto.html#howto_15">output commands</A>.  The number of
+perturbation on the particles:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">position</span> <span class="o">=</span> <span class="n">c0</span> <span class="o">+</span> <span class="n">A</span> <span class="p">(</span><span class="mi">1</span> <span class="o">-</span> <span class="n">cos</span><span class="p">(</span><span class="n">omega</span><span class="o">*</span><span class="n">delta</span><span class="p">))</span>
+</pre></div>
+</div>
+</div>
+<hr class="docutils" />
+<div class="section" id="restart-fix-modify-output-run-start-stop-minimize-info">
+<h2>Restart, fix_modify, output, run start/stop, minimize info<a class="headerlink" href="#restart-fix-modify-output-run-start-stop-minimize-info" title="Permalink to this headline">¶</a></h2>
+<p>No information about this fix is written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  None of the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> options
+are relevant to this fix.</p>
+<p>This fix computes a global array of values which can be accessed by
+various <a class="reference internal" href="Section_howto.html#howto-15"><span>output commands</span></a>.  The number of
 rows in the array is equal to the number of walls defined by the fix.
 The number of columns is 3, for the x,y,z components of force on each
-wall.
-</P>
-<P>Note that an outward normal force on a wall will be a negative value
-for <I>lo</I> walls and a positive value for <I>hi</I> walls.  The array values
-calculated by this fix are "extensive".
-</P>
-<P>No parameter of this fix can be used with the <I>start/stop</I> keywords of
-the <A HREF = "run.html">run</A> command.  This fix is not invoked during <A HREF = "minimize.html">energy
-minimization</A>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>Any dimension (xyz) that has an SRD wall must be non-periodic.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_srd.html">fix srd</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+wall.</p>
+<p>Note that an outward normal force on a wall will be a negative value
+for <em>lo</em> walls and a positive value for <em>hi</em> walls.  The array values
+calculated by this fix are &#8220;extensive&#8221;.</p>
+<p>No parameter of this fix can be used with the <em>start/stop</em> keywords of
+the <a class="reference internal" href="run.html"><em>run</em></a> command.  This fix is not invoked during <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>Any dimension (xyz) that has an SRD wall must be non-periodic.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_srd.html"><em>fix srd</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>group command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>group ID style args 
-</PRE>
-<UL><LI>ID = user-defined name of the group 
-
-<LI>style = <I>delete</I> or <I>region</I> or <I>type</I> or <I>id</I> or <I>molecule</I> or <I>variable</I> or         <I>include</I> or <I>subtract</I> or <I>union</I> or <I>intersect</I> or         <I>dynamic</I> or <I>static</I> 
-
-<PRE>  <I>delete</I> = no args
-  <I>clear</I> = no args
-  <I>region</I> args = region-ID
-  <I>type</I> or <I>id</I> or <I>molecule</I>
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>group command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="group-command">
+<span id="index-0"></span><h1>group command<a class="headerlink" href="#group-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>group ID style args
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID = user-defined name of the group</li>
+<li>style = <em>delete</em> or <em>region</em> or <em>type</em> or <em>id</em> or <em>molecule</em> or <em>variable</em> or         <em>include</em> or <em>subtract</em> or <em>union</em> or <em>intersect</em> or         <em>dynamic</em> or <em>static</em></li>
+</ul>
+<pre class="literal-block">
+<em>delete</em> = no args
+  <em>clear</em> = no args
+  <em>region</em> args = region-ID
+  <em>type</em> or <em>id</em> or <em>molecule</em>
     args = list of one or more atom types, atom IDs, or molecule IDs
       any entry in list can be a sequence formatted as A:B or A:B:C where
       A = starting index, B = ending index,
       C = increment between indices, 1 if not specified
     args = logical value
-      logical = "<" or "<=" or ">" or ">=" or "==" or "!="
-      value = an atom type or atom ID or molecule ID (depending on <I>style</I>)
+      logical = &quot;&lt;&quot; or &quot;&lt;=&quot; or &quot;&gt;&quot; or &quot;&gt;=&quot; or &quot;==&quot; or &quot;!=&quot;
+      value = an atom type or atom ID or molecule ID (depending on <em>style</em>)
     args = logical value1 value2
-      logical = "<>"
-      value1,value2 = atom types or atom IDs or molecule IDs (depending on <I>style</I>)
-  <I>variable</I> args = variable-name
-  <I>include</I> args = molecule
+      logical = &quot;&lt;&gt;&quot;
+      value1,value2 = atom types or atom IDs or molecule IDs (depending on <em>style</em>)
+  <em>variable</em> args = variable-name
+  <em>include</em> args = molecule
     molecule = add atoms to group with same molecule ID as atoms already in group
-  <I>subtract</I> args = two or more group IDs
-  <I>union</I> args = one or more group IDs
-  <I>intersect</I> args = two or more group IDs
-  <I>dynamic</I> args = parent-ID keyword value ...
+  <em>subtract</em> args = two or more group IDs
+  <em>union</em> args = one or more group IDs
+  <em>intersect</em> args = two or more group IDs
+  <em>dynamic</em> args = parent-ID keyword value ...
     one or more keyword/value pairs may be appended
-    keyword = <I>region</I> or <I>var</I> or <I>every</I>
-      <I>region</I> value = region-ID
-      <I>var</I> value = name of variable
-      <I>every</I> value = N = update group every this many timesteps
-  <I>static</I> = no args 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>group edge region regstrip
+    keyword = <em>region</em> or <em>var</em> or <em>every</em>
+      <em>region</em> value = region-ID
+      <em>var</em> value = name of variable
+      <em>every</em> value = N = update group every this many timesteps
+  <em>static</em> = no args
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>group edge region regstrip
 group water type 3 4
 group sub id 10 25 50
 group sub id 10 25 50 500:1000
 group sub id 100:10000:10
-group sub id <= 150
-group polyA molecule <> 50 250
+group sub id &lt;= 150
+group polyA molecule &lt;&gt; 50 250
 group hienergy variable eng
 group hienergy include molecule
 group boundary subtract all a2 a3
 group boundary union lower upper
 group boundary intersect upper flow
 group boundary delete
-group mine dynamic all region myRegion every 100 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Identify a collection of atoms as belonging to a group.  The group ID
-can then be used in other commands such as <A HREF = "fix.html">fix</A>,
-<A HREF = "compute.html">compute</A>, <A HREF = "dump.html">dump</A>, or <A HREF = "velocity.html">velocity</A>
-to act on those atoms together.
-</P>
-<P>If the group ID already exists, the group command adds the specified
-atoms to the group.
-</P>
-<P>IMPORTANT NOTE: By default groups are static, meaning the atoms are
-permanently assigned to the group.  For example, if the <I>region</I> style
+group mine dynamic all region myRegion every 100
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Identify a collection of atoms as belonging to a group.  The group ID
+can then be used in other commands such as <a class="reference internal" href="fix.html"><em>fix</em></a>,
+<a class="reference internal" href="compute.html"><em>compute</em></a>, <a class="reference internal" href="dump.html"><em>dump</em></a>, or <a class="reference internal" href="velocity.html"><em>velocity</em></a>
+to act on those atoms together.</p>
+<p>If the group ID already exists, the group command adds the specified
+atoms to the group.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">By default groups are static, meaning the atoms are
+permanently assigned to the group.  For example, if the <em>region</em> style
 is used to assign atoms to a group, the atoms will remain in the group
 even if they later move out of the region.  As explained below, the
-<I>dynamic</I> style can be used to make a group dynamic so that a periodic
+<em>dynamic</em> style can be used to make a group dynamic so that a periodic
 determination is made as to which atoms are in the group.  Since many
 LAMMPS commands operate on groups of atoms, you should think carefully
-about whether making a group dynamic makes sense for your model.
-</P>
-<P>A group with the ID <I>all</I> is predefined.  All atoms belong to this
-group.  This group cannot be deleted, or made dynamic.
-</P>
-<P>The <I>delete</I> style removes the named group and un-assigns all atoms
+about whether making a group dynamic makes sense for your model.</p>
+</div>
+<p>A group with the ID <em>all</em> is predefined.  All atoms belong to this
+group.  This group cannot be deleted, or made dynamic.</p>
+<p>The <em>delete</em> style removes the named group and un-assigns all atoms
 that were assigned to that group.  Since there is a restriction (see
 below) that no more than 32 groups can be defined at any time, the
-<I>delete</I> style allows you to remove groups that are no longer needed,
+<em>delete</em> style allows you to remove groups that are no longer needed,
 so that more can be specified.  You cannot delete a group if it has
-been used to define a current <A HREF = "fix.html">fix</A> or <A HREF = "compute.html">compute</A>
-or <A HREF = "dump.html">dump</A>.
-</P>
-<P>The <I>clear</I> style un-assigns all atoms that were assigned to that
+been used to define a current <a class="reference internal" href="fix.html"><em>fix</em></a> or <a class="reference internal" href="compute.html"><em>compute</em></a>
+or <a class="reference internal" href="dump.html"><em>dump</em></a>.</p>
+<p>The <em>clear</em> style un-assigns all atoms that were assigned to that
 group.  This may be dangerous to do during a simulation run,
-e.g. using the <A HREF = "run.html">run every</A> command if a fix or compute or
+e.g. using the <a class="reference internal" href="run.html"><em>run every</em></a> command if a fix or compute or
 other operation expects the atoms in the group to remain constant, but
-LAMMPS does not check for this.
-</P>
-<P>The <I>region</I> style puts all atoms in the region volume into the group.
+LAMMPS does not check for this.</p>
+<p>The <em>region</em> style puts all atoms in the region volume into the group.
 Note that this is a static one-time assignment.  The atoms remain
 assigned (or not assigned) to the group even in they later move out of
-the region volume.
-</P>
-<P>The <I>type</I>, <I>id</I>, and <I>molecule</I> styles put all atoms with the
+the region volume.</p>
+<p>The <em>type</em>, <em>id</em>, and <em>molecule</em> styles put all atoms with the
 specified atom types, atom IDs, or molecule IDs into the group.  These
-3 styles can use arguments specified in one of two formats.
-</P>
-<P>The first format is a list of values (types or IDs).  For example, the
+3 styles can use arguments specified in one of two formats.</p>
+<p>The first format is a list of values (types or IDs).  For example, the
 2nd command in the examples above puts all atoms of type 3 or 4 into
-the group named <I>water</I>.  Each entry in the list can be a
+the group named <em>water</em>.  Each entry in the list can be a
 colon-separated sequence A:B or A:B:C, as in two of the examples
-above.  A "sequence" generates a sequence of values (types or IDs),
+above.  A &#8220;sequence&#8221; generates a sequence of values (types or IDs),
 with an optional increment.  The first example with 500:1000 has the
 default increment of 1 and would add all atom IDs from 500 to 1000
 (inclusive) to the group sub, along with 10,25,50 since they also
 appear in the list of values.  The second example with 100:10000:10
 uses an increment of 10 and would thus would add atoms IDs
-100,110,120, ... 9990,10000 to the group sub.
-</P>
-<P>The second format is a <I>logical</I> followed by one or two values (type
+100,110,120, ... 9990,10000 to the group sub.</p>
+<p>The second format is a <em>logical</em> followed by one or two values (type
 or ID).  The 7 valid logicals are listed above.  All the logicals
-except <> take a single argument.  The 3rd example above adds all
-atoms with IDs from 1 to 150 to the group named <I>sub</I>.  The logical <>
-means "between" and takes 2 arguments.  The 4th example above adds all
+except &lt;&gt; take a single argument.  The 3rd example above adds all
+atoms with IDs from 1 to 150 to the group named <em>sub</em>.  The logical &lt;&gt;
+means &#8220;between&#8221; and takes 2 arguments.  The 4th example above adds all
 atoms belonging to molecules with IDs from 50 to 250 (inclusive) to
-the group named polyA.
-</P>
-<P>The <I>variable</I> style evaluates a variable to determine which atoms to
-add to the group.  It must be an <A HREF = "variable.html">atom-style variable</A>
+the group named polyA.</p>
+<p>The <em>variable</em> style evaluates a variable to determine which atoms to
+add to the group.  It must be an <a class="reference internal" href="variable.html"><em>atom-style variable</em></a>
 previously defined in the input script.  If the variable evaluates
 to a non-zero value for a particular atom, then that atom is added
-to the specified group.
-</P>
-<P>Atom-style variables can specify formulas that include thermodynamic
+to the specified group.</p>
+<p>Atom-style variables can specify formulas that include thermodynamic
 quantities, per-atom values such as atom coordinates, or per-atom
 quantities calculated by computes, fixes, or other variables.  They
 can also include Boolean logic where 2 numeric values are compared to
 yield a 1 or 0 (effectively a true or false).  Thus using the
-<I>variable</I> style, is a general way to flag specific atoms to include
-or exclude from a group.
-</P>
-<P>For example, these lines define a variable "eatom" that calculates the
+<em>variable</em> style, is a general way to flag specific atoms to include
+or exclude from a group.</p>
+<p>For example, these lines define a variable &#8220;eatom&#8221; that calculates the
 potential energy of each atom and includes it in the group if its
-potential energy is above the threshhold value -3.0.
-</P>
-<PRE>compute         1 all pe/atom
+potential energy is above the threshhold value -3.0.</p>
+<div class="highlight-python"><div class="highlight"><pre>compute         1 all pe/atom
 compute         2 all reduce sum c_1
 thermo_style    custom step temp pe c_2
-run             0 
-</PRE>
-<PRE>variable        eatom atom "c_1 > -3.0"
-group           hienergy variable eatom 
-</PRE>
-<P>Note that these lines
-</P>
-<PRE>compute         2 all reduce sum c_1
+run             0
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>variable        eatom atom &quot;c_1 &gt; -3.0&quot;
+group           hienergy variable eatom
+</pre></div>
+</div>
+<p>Note that these lines</p>
+<div class="highlight-python"><div class="highlight"><pre>compute         2 all reduce sum c_1
 thermo_style    custom step temp pe c_2
-run             0 
-</PRE>
-<P>are necessary to insure that the "eatom" variable is current when the
+run             0
+</pre></div>
+</div>
+<p>are necessary to insure that the &#8220;eatom&#8221; variable is current when the
 group command invokes it.  Because the eatom variable computes the
 per-atom energy via the pe/atom compute, it will only be current if a
 run has been performed which evaluated pairwise energies, and the
 pe/atom compute was actually invoked during the run.  Printing the
 thermodyanmic info for compute 2 insures that this is the case, since
 it sums the pe/atom compute values (in the reduce compute) to output
-them to the screen.  See the "Variable Accuracy" section of the
-<A HREF = "variable.html">variable</A> doc page for more details on insuring that
-variables are current when they are evaluated between runs.
-</P>
-<P>The <I>include</I> style with its arg <I>molecule</I> adds atoms to a group that
+them to the screen.  See the &#8220;Variable Accuracy&#8221; section of the
+<a class="reference internal" href="variable.html"><em>variable</em></a> doc page for more details on insuring that
+variables are current when they are evaluated between runs.</p>
+<p>The <em>include</em> style with its arg <em>molecule</em> adds atoms to a group that
 have the same molecule ID as atoms already in the group.  The molecule
 ID = 0 is ignored in this operation, since it is assumed to flag
 isolated atoms that are not part of molecules.  An example of where
-this operation is useful is if the <I>region</I> style has been used
+this operation is useful is if the <em>region</em> style has been used
 previously to add atoms to a group that are within a geometric region.
 If molecules straddle the region boundary, then atoms outside the
 region that are part of molecules with atoms inside the region will
-not be in the group.  Using the group command a 2nd time with <I>include
-molecule</I> will add those atoms that are outside the region to the
-group.
-</P>
-<P>IMPORTANT NOTE: The <I>include molecule</I> operation is relatively
+not be in the group.  Using the group command a 2nd time with <em>include
+molecule</em> will add those atoms that are outside the region to the
+group.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The <em>include molecule</em> operation is relatively
 expensive in a parallel sense.  This is because it requires
 communication of relevant molecule IDs between all the processors and
 each processor to loop over its atoms once per processor, to compare
 its atoms to the list of molecule IDs from every other processor.
 Hence it scales as N, rather than N/P as most of the group operations
-do, where N is the number of atoms, and P is the number of processors.
-</P>
-<P>The <I>subtract</I> style takes a list of two or more existing group names
+do, where N is the number of atoms, and P is the number of processors.</p>
+</div>
+<p>The <em>subtract</em> style takes a list of two or more existing group names
 as arguments.  All atoms that belong to the 1st group, but not to any
-of the other groups are added to the specified group.
-</P>
-<P>The <I>union</I> style takes a list of one or more existing group names as
+of the other groups are added to the specified group.</p>
+<p>The <em>union</em> style takes a list of one or more existing group names as
 arguments.  All atoms that belong to any of the listed groups are
-added to the specified group.
-</P>
-<P>The <I>intersect</I> style takes a list of two or more existing group names
+added to the specified group.</p>
+<p>The <em>intersect</em> style takes a list of two or more existing group names
 as arguments.  Atoms that belong to every one of the listed groups are
-added to the specified group.
-</P>
-<HR>
-
-<P>The <I>dynamic</I> style flags an existing or new group as dynamic.  This
+added to the specified group.</p>
+<hr class="docutils" />
+<p>The <em>dynamic</em> style flags an existing or new group as dynamic.  This
 means atoms will be (re)assigned to the group periodically as a
 simulation runs.  This is in contrast to static groups where atoms are
 permanently assigned to the group.  The way the assignment occurs is
 as follows.  Only atoms in the group specified as the parent group via
 the parent-ID are assigned to the dynamic group before the following
-conditions are applied.  If the <I>region</I> keyword is used, atoms not in
-the specified region are removed from the dynamic group.  If the <I>var</I>
+conditions are applied.  If the <em>region</em> keyword is used, atoms not in
+the specified region are removed from the dynamic group.  If the <em>var</em>
 keyword is used, the variable name must be an atom-style or
 atomfile-style variable.  The variable is evaluated and atoms whose
-per-atom values are 0.0, are removed from the dynamic group.
-</P>
-<P>The assignment of atoms to a dynamic group is done at the beginning of
-each run and on every timestep that is a multiple of <I>N</I>, which is the
-argument for the <I>every</I> keyword (N = 1 is the default).  For an
-energy minimization, via the <A HREF = "minimize.html">minimize</A> command, an
+per-atom values are 0.0, are removed from the dynamic group.</p>
+<p>The assignment of atoms to a dynamic group is done at the beginning of
+each run and on every timestep that is a multiple of <em>N</em>, which is the
+argument for the <em>every</em> keyword (N = 1 is the default).  For an
+energy minimization, via the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command, an
 assignement is made at the beginning of the minimization, but not
-during the iterations of the minimizer.
-</P>
-<P>The point in the timestep at which atoms are assigned to a dynamic
+during the iterations of the minimizer.</p>
+<p>The point in the timestep at which atoms are assigned to a dynamic
 group is after the initial stage of velocity Verlet time integration
 has been performed, and before neighbor lists or forces are computed.
 This is the point in the timestep where atom positions have just
 changed due to the time integration, so the region criterion should be
-accurate, if applied.
-</P>
-<P>IMPORTANT NOTE: If the <I>region</I> keyword is used to determine what
+accurate, if applied.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If the <em>region</em> keyword is used to determine what
 atoms are in the dynamic group, atoms can move outside of the
 simulation box between reneighboring events.  Thus if you want to
 include all atoms on the left side of the simulation box, you probably
 want to set the left boundary of the region to be outside the
 simulation box by some reasonable amount (e.g. up to the cutoff of the
-potential), else they may be excluded from the dynamic region.
-</P>
-<P>Here is an example of using a dynamic group to shrink the set of atoms
+potential), else they may be excluded from the dynamic region.</p>
+</div>
+<p>Here is an example of using a dynamic group to shrink the set of atoms
 being integrated by using a spherical region with a variable radius
 (shrinking from 18 to 5 over the course of the run).  This could be
 used to model a quench of the system, freezing atoms outside the
 shrinking sphere, then converting the remaining atoms to a static
-group and running further.
-</P>
-<PRE>variable        nsteps equal 5000
+group and running further.</p>
+<div class="highlight-python"><div class="highlight"><pre>variable        nsteps equal 5000
 variable        rad equal 18-(step/v_nsteps)*(18-5)
 region          ss sphere 20 20 0 v_rad
 group           mobile dynamic all region ss
 fix             1 mobile nve
 run             ${nsteps}
 group           mobile static
-run	        ${nsteps} 
-</PRE>
-<P>IMPORTANT NOTE: All fixes and computes take a group ID as an argument,
+run          ${nsteps}
+</pre></div>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">All fixes and computes take a group ID as an argument,
 but they do not all allow for use of a dynamic group.  If you get an
 error message that this is not allowed, but feel that it should be for
 the fix or compute in question, then please post your reasoning to the
-LAMMPS mail list and we can change it.
-</P>
-<P>The <I>static</I> style removes the setting for a dynamic group, converting
+LAMMPS mail list and we can change it.</p>
+</div>
+<p>The <em>static</em> style removes the setting for a dynamic group, converting
 it to a static group (the default).  The atoms in the static group are
-those currently in the dynamic group.
-</P>
-<HR>
+those currently in the dynamic group.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>There can be no more than 32 groups defined at one time, including
+&#8220;all&#8221;.</p>
+<p>The parent group of a dynamic group cannot itself be a dynamic group.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dump.html"><em>dump</em></a>, <a class="reference internal" href="fix.html"><em>fix</em></a>, <a class="reference internal" href="region.html"><em>region</em></a>,
+<a class="reference internal" href="velocity.html"><em>velocity</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>All atoms belong to the &#8220;all&#8221; group.</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>There can be no more than 32 groups defined at one time, including
-"all".
-</P>
-<P>The parent group of a dynamic group cannot itself be a dynamic group.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dump.html">dump</A>, <A HREF = "fix.html">fix</A>, <A HREF = "region.html">region</A>,
-<A HREF = "velocity.html">velocity</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>All atoms belong to the "all" group.
-</P>
-</HTML>
+
+           </div>
+          </div>
+          <footer>
+  
+
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\ No newline at end of file
diff --git a/doc/group2ndx.html b/doc/group2ndx.html
index 3fb0670fcd..cbd181bcce 100644
--- a/doc/group2ndx.html
+++ b/doc/group2ndx.html
@@ -1,58 +1,234 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>group2ndx command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>group2ndx file group-ID ... 
-</PRE>
-<UL><LI>file = name of index file to write out 
-
-<LI>zero or more group IDs may be appended 
-
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>group2ndx allindex.ndx
-group2ndx someindex.ndx upper lower mobile 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Write a Gromacs style index file in text format that associates atom IDs
-with the corresponding group definitions. This index file can be used 
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>group2ndx command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="group2ndx-command">
+<span id="index-0"></span><h1>group2ndx command<a class="headerlink" href="#group2ndx-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>group2ndx file group-ID ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>file = name of index file to write out</li>
+<li>zero or more group IDs may be appended</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>group2ndx allindex.ndx
+group2ndx someindex.ndx upper lower mobile
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Write a Gromacs style index file in text format that associates atom IDs
+with the corresponding group definitions. This index file can be used
 with in combination with Gromacs analysis tools or to import group
-definitions into the <A HREF = "fix_colvars.html">fix colvars</A> input file.
-</P>
-<P>Without specifying any group IDs, all groups will be written to the index
+definitions into the <a class="reference internal" href="fix_colvars.html"><em>fix colvars</em></a> input file.</p>
+<p>Without specifying any group IDs, all groups will be written to the index
 file. When specifying group IDs, only those groups will be written to the
-index file. In order to follow the Gromacs conventions, the group <I>all</I>
-will be renamed to <I>System</I> in the index file.
-</P>
-<HR>
+index file. In order to follow the Gromacs conventions, the group <em>all</em>
+will be renamed to <em>System</em> in the index file.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command requires that atoms have atom IDs, since this is the
+information that is written to the index file.</p>
+<p>This fix is part of the USER-COLVARS package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="group.html"><em>group</em></a>, <a class="reference internal" href="dump.html"><em>dump</em></a>, <a class="reference internal" href="fix_colvars.html"><em>fix colvars</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This command requires that atoms have atom IDs, since this is the
-information that is written to the index file.
-</P>
-<P>This fix is part of the USER-COLVARS package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "group.html">group</A>, <A HREF = "dump.html">dump</A>, <A HREF = "fix_colvars.html">fix colvars</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+++ b/doc/if.html
@@ -1,174 +1,283 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>if command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>if boolean then t1 t2 ... elif boolean f1 f2 ... elif boolean f1 f2 ... else e1 e2 ... 
-</PRE>
-<UL><LI>boolean = a Boolean expression evaluated as TRUE or FALSE (see below)
-<LI>then = required word
-<LI>t1,t2,...,tN = one or more LAMMPS commands to execute if condition is met, each enclosed in quotes
-<LI>elif = optional word, can appear multiple times
-<LI>f1,f2,...,fN = one or more LAMMPS commands to execute if elif condition is met, each enclosed in quotes (optional arguments)
-<LI>else = optional argument
-<LI>e1,e2,...,eN = one or more LAMMPS commands to execute if no condition is met, each enclosed in quotes (optional arguments) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>if "${steps} > 1000" then quit
-if "${myString} == a10" then quit
-if "$x <= $y" then "print X is smaller = $x" else "print Y is smaller = $y"
-if "(${eng} > 0.0) || ($n < 1000)" then &
-  "timestep 0.005" &
-elif $n<10000 &
-  "timestep 0.01" &
-else &
-  "timestep 0.02" &
-  "print 'Max step reached'"
-if "${eng} > ${eng_previous}" then "jump file1" else "jump file2" 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This command provides an if-then-else capability within an input
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>if command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="if-command">
+<span id="index-0"></span><h1>if command<a class="headerlink" href="#if-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>if boolean then t1 t2 ... elif boolean f1 f2 ... elif boolean f1 f2 ... else e1 e2 ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>boolean = a Boolean expression evaluated as TRUE or FALSE (see below)</li>
+<li>then = required word</li>
+<li>t1,t2,...,tN = one or more LAMMPS commands to execute if condition is met, each enclosed in quotes</li>
+<li>elif = optional word, can appear multiple times</li>
+<li>f1,f2,...,fN = one or more LAMMPS commands to execute if elif condition is met, each enclosed in quotes (optional arguments)</li>
+<li>else = optional argument</li>
+<li>e1,e2,...,eN = one or more LAMMPS commands to execute if no condition is met, each enclosed in quotes (optional arguments)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>if &quot;${steps} &gt; 1000&quot; then quit
+if &quot;${myString} == a10&quot; then quit
+if &quot;$x &lt;= $y&quot; then &quot;print X is smaller = $x&quot; else &quot;print Y is smaller = $y&quot;
+if &quot;(${eng} &gt; 0.0) || ($n &lt; 1000)&quot; then &amp;
+  &quot;timestep 0.005&quot; &amp;
+elif $n&lt;10000 &amp;
+  &quot;timestep 0.01&quot; &amp;
+else &amp;
+  &quot;timestep 0.02&quot; &amp;
+  &quot;print &#39;Max step reached&#39;&quot;
+if &quot;${eng} &gt; ${eng_previous}&quot; then &quot;jump file1&quot; else &quot;jump file2&quot;
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command provides an if-then-else capability within an input
 script.  A Boolean expression is evaluted and the result is TRUE or
 FALSE.  Note that as in the examples above, the expression can contain
-variables, as defined by the <A HREF = "variable.html">variable</A> command, which
+variables, as defined by the <a class="reference internal" href="variable.html"><em>variable</em></a> command, which
 will be evaluated as part of the expression.  Thus a user-defined
 formula that reflects the current state of the simulation can be used
-to issue one or more new commands.
-</P>
-<P>If the result of the Boolean expression is TRUE, then one or more
+to issue one or more new commands.</p>
+<p>If the result of the Boolean expression is TRUE, then one or more
 commands (t1, t2, ..., tN) are executed.  If it is FALSE, then Boolean
 expressions associated with successive elif keywords are evaluated
 until one is found to be true, in which case its commands (f1, f2,
 ..., fN) are executed.  If no Boolean expression is TRUE, then the
 commands associated with the else keyword, namely (e1, e2, ..., eN),
 are executed.  The elif and else keywords and their associated
-commands are optional.  If they aren't specified and the initial
-Boolean expression is FALSE, then no commands are executed.
-</P>
-<P>The syntax for Boolean expressions is described below.
-</P>
-<P>Each command (t1, f1, e1, etc) can be any valid LAMMPS input script
-command, except an <A HREF = "include.html">include</A> command, which is not
+commands are optional.  If they aren&#8217;t specified and the initial
+Boolean expression is FALSE, then no commands are executed.</p>
+<p>The syntax for Boolean expressions is described below.</p>
+<p>Each command (t1, f1, e1, etc) can be any valid LAMMPS input script
+command, except an <a class="reference internal" href="include.html"><em>include</em></a> command, which is not
 allowed.  If the command is more than one word, it must enclosed in
 quotes, so it will be treated as a single argument, as in the examples
-above.
-</P>
-<P>IMPORTANT NOTE: If a command itself requires a quoted argument (e.g. a
-<A HREF = "print.html">print</A> command), then double and single quotes can be used
+above.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If a command itself requires a quoted argument (e.g. a
+<a class="reference internal" href="print.html"><em>print</em></a> command), then double and single quotes can be used
 and nested in the usual manner, as in the examples above and below.
-See <A HREF = "Section_commands.html#cmd_2">Section_commands 2</A> of the manual for
+See <a class="reference internal" href="Section_commands.html#cmd-2"><span>Section_commands 2</span></a> of the manual for
 more details on using quotes in arguments.  Only one of level of
-nesting is allowed, but that should be sufficient for most use cases.
-</P>
-<P>Note that by using the line continuation character "&", the if command
-can be spread across many lines, though it is still a single command:
-</P>
-<PRE>if "$a < $b" then &
-  "print 'Minimum value = $a'" &
-  "run 1000" &
-else &      
-  'print "Minimum value = $b"' &
-  "minimize 0.001 0.001 1000 10000" 
-</PRE>
-<P>Note that if one of the commands to execute is <A HREF = "quit.html">quit</A>, as in
+nesting is allowed, but that should be sufficient for most use cases.</p>
+</div>
+<p>Note that by using the line continuation character &#8220;&amp;&#8221;, the if command
+can be spread across many lines, though it is still a single command:</p>
+<div class="highlight-python"><div class="highlight"><pre>if &quot;$a &lt; $b&quot; then &amp;
+  &quot;print &#39;Minimum value = $a&#39;&quot; &amp;
+  &quot;run 1000&quot; &amp;
+else &amp;
+  &#39;print &quot;Minimum value = $b&quot;&#39; &amp;
+  &quot;minimize 0.001 0.001 1000 10000&quot;
+</pre></div>
+</div>
+<p>Note that if one of the commands to execute is <a class="reference internal" href="quit.html"><em>quit</em></a>, as in
 the first example above, then executing the command will cause LAMMPS
-to halt.
-</P>
-<P>Note that by jumping to a label in the same input script, the if
-command can be used to break out of a loop.  See the <A HREF = "variable.html">variable
-delete</A> command for info on how to delete the associated
-loop variable, so that it can be re-used later in the input script.
-</P>
-<P>Here is an example of a loop which checks every 1000 steps if the
+to halt.</p>
+<p>Note that by jumping to a label in the same input script, the if
+command can be used to break out of a loop.  See the <a class="reference internal" href="variable.html"><em>variable delete</em></a> command for info on how to delete the associated
+loop variable, so that it can be re-used later in the input script.</p>
+<p>Here is an example of a loop which checks every 1000 steps if the
 system temperature has reached a certain value, and if so, breaks out
 of the loop to finish the run.  Note that any variable could be
 checked, so long as it is current on the timestep when the run
-completes.  As explained on the <A HREF = "variable.html">variable</A> doc page,
-this can be insured by includig the variable in thermodynamic output.
-</P>
-<PRE>variable myTemp equal temp
+completes.  As explained on the <a class="reference internal" href="variable.html"><em>variable</em></a> doc page,
+this can be insured by includig the variable in thermodynamic output.</p>
+<div class="highlight-python"><div class="highlight"><pre>variable myTemp equal temp
 label loop
 variable a loop 1000
 run 1000
-if "${myTemp} < 300.0" then "jump SELF break"
+if &quot;${myTemp} &lt; 300.0&quot; then &quot;jump SELF break&quot;
 next a
 jump SELF loop
 label break
-print "ALL DONE" 
-</PRE>
-<P>Here is an example of a double loop which uses the if and
-<A HREF = "jump.html">jump</A> commands to break out of the inner loop when a
-condition is met, then continues iterating thru the outer loop.
-</P>
-<PRE>label	    loopa
+print &quot;ALL DONE&quot;
+</pre></div>
+</div>
+<p>Here is an example of a double loop which uses the if and
+<a class="reference internal" href="jump.html"><em>jump</em></a> commands to break out of the inner loop when a
+condition is met, then continues iterating thru the outer loop.</p>
+<div class="highlight-python"><div class="highlight"><pre>label            loopa
 variable    a loop 5
-  label	    loopb
+  label          loopb
   variable  b loop 5
-  print	    "A,B = $a,$b"
+  print          &quot;A,B = $a,$b&quot;
   run       10000
-  if	    "$b > 2" then "jump SELF break"
-  next	    b
-  jump	    in.script loopb
-label	    break
+  if     &quot;$b &gt; 2&quot; then &quot;jump SELF break&quot;
+  next           b
+  jump           in.script loopb
+label            break
 variable    b delete
-next	    a
-jump	    SELF loopa 
-</PRE>
-<HR>
-
-<P>The Boolean expressions for the if and elif keywords have a C-like
+next     a
+jump     SELF loopa
+</pre></div>
+</div>
+<hr class="docutils" />
+<p>The Boolean expressions for the if and elif keywords have a C-like
 syntax.  Note that each expression is a single argument within the if
 command.  Thus if you want to include spaces in the expression for
-clarity, you must enclose the entire expression in quotes.
-</P>
-<P>An expression is built out of numbers (which start with a digit or
+clarity, you must enclose the entire expression in quotes.</p>
+<p>An expression is built out of numbers (which start with a digit or
 period or minus sign) or strings (which start with a letter and can
-contain alphanumeric characters or underscores):
-</P>
-<PRE>0.2, 100, 1.0e20, -15.4, etc 
-InP, myString, a123, ab_23_cd, etc 
-</PRE>
-<P>and Boolean operators:
-</P>
-<PRE>A == B, A != B, A < B, A <= B, A > B, A >= B, A && B, A || B, !A 
-</PRE>
-<P>Each A and B is a number or string or a variable reference like $a or
-${abc}, or A or B can be another Boolean expression.
-</P>
-<P>If a variable is used it can produce a number when evaluated, like an
-<A HREF = "variable.html">equal-style variable</A>.  Or it can produce a string,
-like an <A HREF = "variable.html">index-style variable</A>.  For an individual
+contain alphanumeric characters or underscores):</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="mf">0.2</span><span class="p">,</span> <span class="mi">100</span><span class="p">,</span> <span class="mf">1.0e20</span><span class="p">,</span> <span class="o">-</span><span class="mf">15.4</span><span class="p">,</span> <span class="n">etc</span>
+<span class="n">InP</span><span class="p">,</span> <span class="n">myString</span><span class="p">,</span> <span class="n">a123</span><span class="p">,</span> <span class="n">ab_23_cd</span><span class="p">,</span> <span class="n">etc</span>
+</pre></div>
+</div>
+<p>and Boolean operators:</p>
+<div class="highlight-python"><div class="highlight"><pre>A == B, A != B, A &lt; B, A &lt;= B, A &gt; B, A &gt;= B, A &amp;&amp; B, A || B, !A
+</pre></div>
+</div>
+<p>Each A and B is a number or string or a variable reference like $a or
+${abc}, or A or B can be another Boolean expression.</p>
+<p>If a variable is used it can produce a number when evaluated, like an
+<a class="reference internal" href="variable.html"><em>equal-style variable</em></a>.  Or it can produce a string,
+like an <a class="reference internal" href="variable.html"><em>index-style variable</em></a>.  For an individual
 Boolean operator, A and B must both be numbers or must both be
-strings.  You cannot compare a number to a string.  
-</P>
-<P>Expressions are evaluated left to right and have the usual C-style
-precedence: the unary logical NOT operator "!" has the highest
-precedence, the 4 relational operators "<", "<=", ">", and ">=" are
-next; the two remaining relational operators "==" and "!=" are next;
-then the logical AND operator "&&"; and finally the logical OR
-operator "||" has the lowest precedence.  Parenthesis can be used to
+strings.  You cannot compare a number to a string.</p>
+<p>Expressions are evaluated left to right and have the usual C-style
+precedence: the unary logical NOT operator &#8221;!&#8221; has the highest
+precedence, the 4 relational operators &#8220;&lt;&#8221;, &#8220;&lt;=&#8221;, &#8220;&gt;&#8221;, and &#8220;&gt;=&#8221; are
+next; the two remaining relational operators &#8220;==&#8221; and &#8221;!=&#8221; are next;
+then the logical AND operator &#8220;&amp;&amp;&#8221;; and finally the logical OR
+operator &#8220;||&#8221; has the lowest precedence.  Parenthesis can be used to
 group one or more portions of an expression and/or enforce a different
-order of evaluation than what would occur with the default precedence.
-</P>
-<P>When the 6 relational operators (first 6 in list above) compare 2
+order of evaluation than what would occur with the default precedence.</p>
+<p>When the 6 relational operators (first 6 in list above) compare 2
 numbers, they return either a 1.0 or 0.0 depending on whether the
 relationship between A and B is TRUE or FALSE.  When the 6 relational
 operators compare 2 strings, they also return a 1.0 or 0.0 for TRUE or
-FALSE, but the comparison is done by the C function strcmp().
-</P>
-<P>When the 3 logical operators (last 3 in list above) compare 2 numbers,
+FALSE, but the comparison is done by the C function strcmp().</p>
+<p>When the 3 logical operators (last 3 in list above) compare 2 numbers,
 they also return either a 1.0 or 0.0 depending on whether the
 relationship between A and B is TRUE or FALSE (or just A).  The
 logical AND operator will return 1.0 if both its arguments are
@@ -176,19 +285,83 @@ non-zero, else it returns 0.0.  The logical OR operator will return
 1.0 if either of its arguments is non-zero, else it returns 0.0.  The
 logical NOT operator returns 1.0 if its argument is 0.0, else it
 returns 0.0.  The 3 logical operators can only be used to operate on
-numbers, not on strings.
-</P>
-<P>The overall Boolean expression produces a TRUE result if the result is
-non-zero.  If the result is zero, the expression result is FALSE.
-</P>
-<HR>
+numbers, not on strings.</p>
+<p>The overall Boolean expression produces a TRUE result if the result is
+non-zero.  If the result is zero, the expression result is FALSE.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="variable.html"><em>variable</em></a>, <a class="reference internal" href="print.html"><em>print</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "variable.html">variable</A>, <A HREF = "print.html">print</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
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\ No newline at end of file
diff --git a/doc/improper_class2.html b/doc/improper_class2.html
index da32179c3d..38d270f59d 100644
--- a/doc/improper_class2.html
+++ b/doc/improper_class2.html
@@ -1,131 +1,293 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>improper_style class2 command 
-</H3>
-<H3>improper_style class2/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>improper_style class2 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>improper_style class2
+      
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+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="improper-style-class2-command">
+<span id="index-0"></span><h1>improper_style class2 command<a class="headerlink" href="#improper-style-class2-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="improper-style-class2-omp-command">
+<h1>improper_style class2/omp command<a class="headerlink" href="#improper-style-class2-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>improper_style class2
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>improper_style class2
 improper_coeff 1 100.0 0
-improper_coeff * aa 0.0 0.0 0.0 115.06 130.01 115.06 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>class2</I> improper style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/improper_class2.jpg">
-</CENTER>
-<P>where Ei is the improper term and Eaa is an angle-angle term.  The 3 X
-terms in Ei are an average over 3 out-of-plane angles.
-</P>
-<P>The 4 atoms in an improper quadruplet (listed in the data file read by
-the <A HREF = "read_data.html">read_data</A> command) are ordered I,J,K,L.  X_IJKL
+improper_coeff * aa 0.0 0.0 0.0 115.06 130.01 115.06
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>class2</em> improper style uses the potential</p>
+<img alt="_images/improper_class2.jpg" class="align-center" src="_images/improper_class2.jpg" />
+<p>where Ei is the improper term and Eaa is an angle-angle term.  The 3 X
+terms in Ei are an average over 3 out-of-plane angles.</p>
+<p>The 4 atoms in an improper quadruplet (listed in the data file read by
+the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command) are ordered I,J,K,L.  X_IJKL
 refers to the angle between the plane of I,J,K and the plane of J,K,L,
 and the bond JK lies in both planes.  Similarly for X_KJLI and X_LJIK.
 Note that atom J appears in the common bonds (JI, JK, JL) of all 3 X
 terms.  Thus J (the 2nd atom in the quadruplet) is the atom of
-symmetry in the 3 X angles.
-</P>
-<P>The subscripts on the various theta's refer to different combinations
+symmetry in the 3 X angles.</p>
+<p>The subscripts on the various theta&#8217;s refer to different combinations
 of 3 atoms (I,J,K,L) used to form a particular angle.  E.g. Theta_IJL
 is the angle formed by atoms I,J,L with J in the middle.  Theta1,
 theta2, theta3 are the equilibrium positions of those angles.  Again,
 atom J (the 2nd atom in the quadruplet) is the atom of symmetry in the
-theta angles, since it is always the center atom.
-</P>
-<P>Since atom J is the atom of symmetry, normally the bonds J-I, J-K, J-L
+theta angles, since it is always the center atom.</p>
+<p>Since atom J is the atom of symmetry, normally the bonds J-I, J-K, J-L
 would exist for an improper to be defined between the 4 atoms, but
-this is not required.
-</P>
-<P>See <A HREF = "#Sun">(Sun)</A> for a description of the COMPASS class2 force field.
-</P>
-<P>Coefficients for the Ei and Eaa formulas must be defined for each
-improper type via the <A HREF = "improper_coeff.html">improper_coeff</A> command as
+this is not required.</p>
+<p>See <a class="reference internal" href="pair_modify.html#sun"><span>(Sun)</span></a> for a description of the COMPASS class2 force field.</p>
+<p>Coefficients for the Ei and Eaa formulas must be defined for each
+improper type via the <a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a> command as
 in the example above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands.
-</P>
-<P>These are the 2 coefficients for the Ei formula:
-</P>
-<UL><LI>K (energy/radian^2)
-<LI>X0 (degrees) 
-</UL>
-<P>X0 is specified in degrees, but LAMMPS converts it to radians
-internally; hence the units of K are in energy/radian^2.
-</P>
-<P>For the Eaa formula, each line in a
-<A HREF = "improper_coeff.html">improper_coeff</A> command in the input script lists
-7 coefficients, the first of which is "aa" to indicate they are
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands.</p>
+<p>These are the 2 coefficients for the Ei formula:</p>
+<ul class="simple">
+<li>K (energy/radian^2)</li>
+<li>X0 (degrees)</li>
+</ul>
+<p>X0 is specified in degrees, but LAMMPS converts it to radians
+internally; hence the units of K are in energy/radian^2.</p>
+<p>For the Eaa formula, each line in a
+<a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a> command in the input script lists
+7 coefficients, the first of which is &#8220;aa&#8221; to indicate they are
 AngleAngle coefficients.  In a data file, these coefficients should be
-listed under a "AngleAngle Coeffs" heading and you must leave out the
-"aa", i.e. only list 6 coefficients after the improper type.
-</P>
-<UL><LI>aa
-<LI>M1 (energy/distance)
-<LI>M2 (energy/distance)
-<LI>M3 (energy/distance)
-<LI>theta1 (degrees)
-<LI>theta2 (degrees)
-<LI>theta3 (degrees) 
-</UL>
-<P>The theta values are specified in degrees, but LAMMPS converts them to
-radians internally; hence the units of M are in energy/radian^2.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+listed under a &#8220;AngleAngle Coeffs&#8221; heading and you must leave out the
+&#8220;aa&#8221;, i.e. only list 6 coefficients after the improper type.</p>
+<ul class="simple">
+<li>aa</li>
+<li>M1 (energy/distance)</li>
+<li>M2 (energy/distance)</li>
+<li>M3 (energy/distance)</li>
+<li>theta1 (degrees)</li>
+<li>theta2 (degrees)</li>
+<li>theta3 (degrees)</li>
+</ul>
+<p>The theta values are specified in degrees, but LAMMPS converts them to
+radians internally; hence the units of M are in energy/radian^2.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This improper style can only be used if LAMMPS was built with the
+CLASS2 package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
+section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="sun"><strong>(Sun)</strong> Sun, J Phys Chem B 102, 7338-7364 (1998).</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This improper style can only be used if LAMMPS was built with the
-CLASS2 package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
-section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "improper_coeff.html">improper_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
 
-<A NAME = "Sun"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Sun)</B> Sun, J Phys Chem B 102, 7338-7364 (1998).
-</P>
-</HTML>
+  <hr/>
+
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+    <p>
+        &copy; Copyright .
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+
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diff --git a/doc/improper_coeff.html b/doc/improper_coeff.html
index bd67c5f64d..1a082180d6 100644
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+++ b/doc/improper_coeff.html
@@ -1,102 +1,278 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>improper_coeff command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>improper_coeff N args 
-</PRE>
-<UL><LI>N = improper type (see asterisk form below)
-<LI>args = coefficients for one or more improper types 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>improper_coeff 1 300.0 0.0
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+            <a href="Section_commands.html#comm">Commands</a>
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+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="improper-coeff-command">
+<span id="index-0"></span><h1>improper_coeff command<a class="headerlink" href="#improper-coeff-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>improper_coeff N args
+</pre></div>
+</div>
+<ul class="simple">
+<li>N = improper type (see asterisk form below)</li>
+<li>args = coefficients for one or more improper types</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>improper_coeff 1 300.0 0.0
 improper_coeff * 80.2 -1 2
-improper_coeff *4 80.2 -1 2 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Specify the improper force field coefficients for one or more improper
+improper_coeff *4 80.2 -1 2
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Specify the improper force field coefficients for one or more improper
 types.  The number and meaning of the coefficients depends on the
 improper style.  Improper coefficients can also be set in the data
-file read by the <A HREF = "read_data.html">read_data</A> command or in a restart
-file.
-</P>
-<P>N can be specified in one of two ways.  An explicit numeric value can
+file read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command or in a restart
+file.</p>
+<p>N can be specified in one of two ways.  An explicit numeric value can
 be used, as in the 1st example above.  Or a wild-card asterisk can be
 used to set the coefficients for multiple improper types.  This takes
-the form "*" or "*n" or "n*" or "m*n".  If N = the number of improper
+the form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N = the number of improper
 types, then an asterisk with no numeric values means all types from 1
 to N.  A leading asterisk means all types from 1 to n (inclusive).  A
 trailing asterisk means all types from n to N (inclusive).  A middle
-asterisk means all types from m to n (inclusive).
-</P>
-<P>Note that using an improper_coeff command can override a previous
+asterisk means all types from m to n (inclusive).</p>
+<p>Note that using an improper_coeff command can override a previous
 setting for the same improper type.  For example, these commands set
 the coeffs for all improper types, then overwrite the coeffs for just
-improper type 2:
-</P>
-<PRE>improper_coeff * 300.0 0.0
-improper_coeff 2 50.0 0.0 
-</PRE>
-<P>A line in a data file that specifies improper coefficients uses the
+improper type 2:</p>
+<div class="highlight-python"><div class="highlight"><pre>improper_coeff * 300.0 0.0
+improper_coeff 2 50.0 0.0
+</pre></div>
+</div>
+<p>A line in a data file that specifies improper coefficients uses the
 exact same format as the arguments of the improper_coeff command in an
 input script, except that wild-card asterisks should not be used since
 coefficients for all N types must be listed in the file.  For example,
-under the "Improper Coeffs" section of a data file, the line that
-corresponds to the 1st example above would be listed as
-</P>
-<PRE>1 300.0 0.0 
-</PRE>
-<P>The <A HREF = "improper_class2.html">improper_style class2</A> is an exception to
+under the &#8220;Improper Coeffs&#8221; section of a data file, the line that
+corresponds to the 1st example above would be listed as</p>
+<div class="highlight-python"><div class="highlight"><pre>1 300.0 0.0
+</pre></div>
+</div>
+<p>The <a class="reference internal" href="improper_class2.html"><em>improper_style class2</em></a> is an exception to
 this rule, in that an additional argument is used in the input script
 to allow specification of the cross-term coefficients.  See its doc
-page for details.
-</P>
-<HR>
-
-<P>Here is an alphabetic list of improper styles defined in LAMMPS.  Click on
+page for details.</p>
+<hr class="docutils" />
+<p>Here is an alphabetic list of improper styles defined in LAMMPS.  Click on
 the style to display the formula it computes and coefficients
-specified by the associated <A HREF = "improper_coeff.html">improper_coeff</A> command.
-</P>
-<P>Note that there are also additional improper styles submitted by users
+specified by the associated <a class="reference internal" href=""><em>improper_coeff</em></a> command.</p>
+<p>Note that there are also additional improper styles submitted by users
 which are included in the LAMMPS distribution.  The list of these with
 links to the individual styles are given in the improper section of
-<A HREF = "Section_commands.html#cmd_5">this page</A>.
-</P>
-<UL><LI><A HREF = "improper_none.html">improper_style none</A> - turn off improper interactions
-<LI><A HREF = "improper_hybrid.html">improper_style hybrid</A> - define multiple styles of improper interactions 
-</UL>
-<UL><LI><A HREF = "improper_class2.html">improper_style class2</A> - COMPASS (class 2) improper
-<LI><A HREF = "improper_cvff.html">improper_style cvff</A> - CVFF improper
-<LI><A HREF = "improper_harmonic.html">improper_style harmonic</A> - harmonic improper
-<LI><A HREF = "improper_umbrella.html">improper_style umbrella</A> - DREIDING improper 
-</UL>
-<HR>
+<a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
+<ul class="simple">
+<li><a class="reference internal" href="improper_none.html"><em>improper_style none</em></a> - turn off improper interactions</li>
+<li><a class="reference internal" href="improper_hybrid.html"><em>improper_style hybrid</em></a> - define multiple styles of improper interactions</li>
+<li><a class="reference internal" href="improper_class2.html"><em>improper_style class2</em></a> - COMPASS (class 2) improper</li>
+<li><a class="reference internal" href="improper_cvff.html"><em>improper_style cvff</em></a> - CVFF improper</li>
+<li><a class="reference internal" href="improper_harmonic.html"><em>improper_style harmonic</em></a> - harmonic improper</li>
+<li><a class="reference internal" href="improper_umbrella.html"><em>improper_style umbrella</em></a> - DREIDING improper</li>
+</ul>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command must come after the simulation box is defined by a
+<a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>, or
+<a class="reference internal" href="create_box.html"><em>create_box</em></a> command.</p>
+<p>An improper style must be defined before any improper coefficients are
+set, either in the input script or in a data file.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="improper_style.html"><em>improper_style</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This command must come after the simulation box is defined by a
-<A HREF = "read_data.html">read_data</A>, <A HREF = "read_restart.html">read_restart</A>, or
-<A HREF = "create_box.html">create_box</A> command.
-</P>
-<P>An improper style must be defined before any improper coefficients are
-set, either in the input script or in a data file.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "improper_style.html">improper_style</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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\ No newline at end of file
diff --git a/doc/improper_cossq.html b/doc/improper_cossq.html
index 6bdb36927c..0c239479d8 100644
--- a/doc/improper_cossq.html
+++ b/doc/improper_cossq.html
@@ -1,95 +1,265 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>improper_style cossq command 
-</H3>
-<H3>improper_style cossq/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>improper_style cossq 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>improper_style cossq
-improper_coeff 1 4.0 0.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>cossq</I> improper style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/improper_cossq.jpg">
-</CENTER>
-<P>where x is the improper angle, x0 is its equilibrium value, and K is a
-prefactor.  
-</P>
-<P>If the 4 atoms in an improper quadruplet (listed in the data file read
-by the <A HREF = "read_data.html">read_data</A> command) are ordered I,J,K,L then X
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>improper_style cossq command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="improper-style-cossq-command">
+<span id="index-0"></span><h1>improper_style cossq command<a class="headerlink" href="#improper-style-cossq-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="improper-style-cossq-omp-command">
+<h1>improper_style cossq/omp command<a class="headerlink" href="#improper-style-cossq-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>improper_style cossq
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>improper_style cossq
+improper_coeff 1 4.0 0.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>cossq</em> improper style uses the potential</p>
+<img alt="_images/improper_cossq.jpg" class="align-center" src="_images/improper_cossq.jpg" />
+<p>where x is the improper angle, x0 is its equilibrium value, and K is a
+prefactor.</p>
+<p>If the 4 atoms in an improper quadruplet (listed in the data file read
+by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command) are ordered I,J,K,L then X
 is the angle between the plane of I,J,K and the plane of J,K,L.
 Alternatively, you can think of atoms J,K,L as being in a plane, and
 atom I above the plane, and X as a measure of how far out-of-plane I
-is with respect to the other 3 atoms.
-</P>
-<P>Note that defining 4 atoms to interact in this way, does not mean that
+is with respect to the other 3 atoms.</p>
+<p>Note that defining 4 atoms to interact in this way, does not mean that
 bonds necessarily exist between I-J, J-K, or K-L, as they would in a
 linear dihedral.  Normally, the bonds I-J, I-K, I-L would exist for an
-improper to be defined between the 4 atoms.
-</P>
-<P>The following coefficients must be defined for each improper type via
-the <A HREF = "improper_coeff.html">improper_coeff</A> command as in the example
+improper to be defined between the 4 atoms.</p>
+<p>The following coefficients must be defined for each improper type via
+the <a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a> command as in the example
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands:
-</P>
-<UL><LI>K (energy/radian^2)
-<LI>X0 (degrees) 
-</UL>
-<P>X0 is specified in degrees, but LAMMPS converts it to radians
-internally; hence the units of K are in energy/radian^2.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands:</p>
+<ul class="simple">
+<li>K (energy/radian^2)</li>
+<li>X0 (degrees)</li>
+</ul>
+<p>X0 is specified in degrees, but LAMMPS converts it to radians
+internally; hence the units of K are in energy/radian^2.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This improper style can only be used if LAMMPS was built with the
+USER-MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
+section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This improper style can only be used if LAMMPS was built with the
-USER-MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
-section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "improper_coeff.html">improper_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
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diff --git a/doc/improper_cvff.html b/doc/improper_cvff.html
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+++ b/doc/improper_cvff.html
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
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-
-
-<HR>
-
-<H3>improper_style cvff command 
-</H3>
-<H3>improper_style cvff/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>improper_style cvff 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>improper_style cvff
-improper_coeff 1 80.0 -1 4 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>cvff</I> improper style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/improper_cvff.jpg">
-</CENTER>
-<P>where phi is the improper dihedral angle.
-</P>
-<P>If the 4 atoms in an improper quadruplet (listed in the data file read
-by the <A HREF = "read_data.html">read_data</A> command) are ordered I,J,K,L then
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>improper_style cvff command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="improper-style-cvff-command">
+<span id="index-0"></span><h1>improper_style cvff command<a class="headerlink" href="#improper-style-cvff-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="improper-style-cvff-omp-command">
+<h1>improper_style cvff/omp command<a class="headerlink" href="#improper-style-cvff-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>improper_style cvff
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>improper_style cvff
+improper_coeff 1 80.0 -1 4
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>cvff</em> improper style uses the potential</p>
+<img alt="_images/improper_cvff.jpg" class="align-center" src="_images/improper_cvff.jpg" />
+<p>where phi is the improper dihedral angle.</p>
+<p>If the 4 atoms in an improper quadruplet (listed in the data file read
+by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command) are ordered I,J,K,L then
 the improper dihedral angle is between the plane of I,J,K and the
 plane of J,K,L.  Note that because this is effectively a dihedral
 angle, the formula for this improper style is the same as for
-<A HREF = "dihedral_harmonic.html">dihedral_style harmonic</A>.
-</P>
-<P>Note that defining 4 atoms to interact in this way, does not mean that
+<a class="reference internal" href="dihedral_harmonic.html"><em>dihedral_style harmonic</em></a>.</p>
+<p>Note that defining 4 atoms to interact in this way, does not mean that
 bonds necessarily exist between I-J, J-K, or K-L, as they would in a
 linear dihedral.  Normally, the bonds I-J, I-K, I-L would exist for an
-improper to be defined between the 4 atoms.
-</P>
-<P>The following coefficients must be defined for each improper type via
-the <A HREF = "improper_coeff.html">improper_coeff</A> command as in the example
+improper to be defined between the 4 atoms.</p>
+<p>The following coefficients must be defined for each improper type via
+the <a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a> command as in the example
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands:
-</P>
-<UL><LI>K (energy)
-<LI>d (+1 or -1)
-<LI>n (0,1,2,3,4,6) 
-</UL>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands:</p>
+<ul class="simple">
+<li>K (energy)</li>
+<li>d (+1 or -1)</li>
+<li>n (0,1,2,3,4,6)</li>
+</ul>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This improper style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This improper style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "improper_coeff.html">improper_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
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\ No newline at end of file
diff --git a/doc/improper_fourier.html b/doc/improper_fourier.html
index 5b3478deb5..a3f8557fec 100644
--- a/doc/improper_fourier.html
+++ b/doc/improper_fourier.html
@@ -1,87 +1,258 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>improper_style fourier command 
-</H3>
-<H3>improper_style fourier/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>improper_style fourier 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>improper_style fourier
-improper_coeff 1 100.0 180.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>fourier</I> improper style uses the following potential:
-</P>
-<CENTER><IMG SRC = "Eqs/improper_fourier.jpg">
-</CENTER>
-<P>where K is the force constant and omega is the angle between the IL
-axis and the IJK plane:
-</P>
-<CENTER><IMG SRC = "Eqs/umbrella.jpg">
-</CENTER>
-<P>If all parameter (see bellow) is not zero, the all the three possible angles will taken in account.
-</P>
-<P>The following coefficients must be defined for each improper type via
-the <A HREF = "improper_coeff.html">improper_coeff</A> command as in the example
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>improper_style fourier command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="improper-style-fourier-command">
+<span id="index-0"></span><h1>improper_style fourier command<a class="headerlink" href="#improper-style-fourier-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="improper-style-fourier-omp-command">
+<h1>improper_style fourier/omp command<a class="headerlink" href="#improper-style-fourier-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>improper_style fourier
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>improper_style fourier
+improper_coeff 1 100.0 180.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>fourier</em> improper style uses the following potential:</p>
+<img alt="_images/improper_fourier.jpg" class="align-center" src="_images/improper_fourier.jpg" />
+<p>where K is the force constant and omega is the angle between the IL
+axis and the IJK plane:</p>
+<img alt="_images/umbrella.jpg" class="align-center" src="_images/umbrella.jpg" />
+<p>If all parameter (see bellow) is not zero, the all the three possible angles will taken in account.</p>
+<p>The following coefficients must be defined for each improper type via
+the <a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a> command as in the example
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands:
-</P>
-<UL><LI>K (energy)
-<LI>C0 (real)
-<LI>C1 (real)
-<LI>C2 (real)
-<LI>all  (integer >= 0) 
-</UL>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands:</p>
+<ul class="simple">
+<li>K (energy)</li>
+<li>C0 (real)</li>
+<li>C1 (real)</li>
+<li>C2 (real)</li>
+<li>all  (integer &gt;= 0)</li>
+</ul>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This angle style can only be used if LAMMPS was built with the
+USER_MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
+section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This angle style can only be used if LAMMPS was built with the
-USER_MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> 
-section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "improper_coeff.html">improper_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
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+
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\ No newline at end of file
diff --git a/doc/improper_harmonic.html b/doc/improper_harmonic.html
index 771d27faaa..0bbb8c21c1 100644
--- a/doc/improper_harmonic.html
+++ b/doc/improper_harmonic.html
@@ -1,97 +1,267 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+        
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-
-
-<HR>
-
-<H3>improper_style harmonic command 
-</H3>
-<H3>improper_style harmonic/kk command 
-</H3>
-<H3>improper_style harmonic/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>improper_style harmonic 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>improper_style harmonic
-improper_coeff 1 100.0 0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>harmonic</I> improper style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/improper_harmonic.jpg">
-</CENTER>
-<P>where X is the improper angle, X0 is its equilibrium value, and K is a
-prefactor.  Note that the usual 1/2 factor is included in K.
-</P>
-<P>If the 4 atoms in an improper quadruplet (listed in the data file read
-by the <A HREF = "read_data.html">read_data</A> command) are ordered I,J,K,L then X
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>improper_style harmonic command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="improper-style-harmonic-command">
+<span id="index-0"></span><h1>improper_style harmonic command<a class="headerlink" href="#improper-style-harmonic-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="improper-style-harmonic-kk-command">
+<h1>improper_style harmonic/kk command<a class="headerlink" href="#improper-style-harmonic-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="improper-style-harmonic-omp-command">
+<h1>improper_style harmonic/omp command<a class="headerlink" href="#improper-style-harmonic-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>improper_style harmonic
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>improper_style harmonic
+improper_coeff 1 100.0 0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>harmonic</em> improper style uses the potential</p>
+<img alt="_images/improper_harmonic.jpg" class="align-center" src="_images/improper_harmonic.jpg" />
+<p>where X is the improper angle, X0 is its equilibrium value, and K is a
+prefactor.  Note that the usual 1/2 factor is included in K.</p>
+<p>If the 4 atoms in an improper quadruplet (listed in the data file read
+by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command) are ordered I,J,K,L then X
 is the angle between the plane of I,J,K and the plane of J,K,L.
 Alternatively, you can think of atoms J,K,L as being in a plane, and
 atom I above the plane, and X as a measure of how far out-of-plane I
-is with respect to the other 3 atoms.
-</P>
-<P>Note that defining 4 atoms to interact in this way, does not mean that
+is with respect to the other 3 atoms.</p>
+<p>Note that defining 4 atoms to interact in this way, does not mean that
 bonds necessarily exist between I-J, J-K, or K-L, as they would in a
 linear dihedral.  Normally, the bonds I-J, I-K, I-L would exist for an
-improper to be defined between the 4 atoms.
-</P>
-<P>The following coefficients must be defined for each improper type via
-the <A HREF = "improper_coeff.html">improper_coeff</A> command as in the example
+improper to be defined between the 4 atoms.</p>
+<p>The following coefficients must be defined for each improper type via
+the <a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a> command as in the example
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands:
-</P>
-<UL><LI>K (energy/radian^2)
-<LI>X0 (degrees) 
-</UL>
-<P>X0 is specified in degrees, but LAMMPS converts it to radians
-internally; hence the units of K are in energy/radian^2.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands:</p>
+<ul class="simple">
+<li>K (energy/radian^2)</li>
+<li>X0 (degrees)</li>
+</ul>
+<p>X0 is specified in degrees, but LAMMPS converts it to radians
+internally; hence the units of K are in energy/radian^2.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This improper style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This improper style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "improper_coeff.html">improper_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
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+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
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+        };
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diff --git a/doc/improper_hybrid.html b/doc/improper_hybrid.html
index c0903b607f..8f8211050d 100644
--- a/doc/improper_hybrid.html
+++ b/doc/improper_hybrid.html
@@ -1,75 +1,251 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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-
-
-<HR>
-
-<H3>improper_style hybrid command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>improper_style hybrid style1 style2 ... 
-</PRE>
-<UL><LI>style1,style2 = list of one or more improper styles 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>improper_style hybrid harmonic helix
+      
+      <div class="wy-nav-content">
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+           <div itemprop="articleBody">
+            
+  <div class="section" id="improper-style-hybrid-command">
+<span id="index-0"></span><h1>improper_style hybrid command<a class="headerlink" href="#improper-style-hybrid-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>improper_style hybrid style1 style2 ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>style1,style2 = list of one or more improper styles</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>improper_style hybrid harmonic helix
 improper_coeff 1 harmonic 120.0 30
-improper_coeff 2 cvff 20.0 -1 2 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>hybrid</I> style enables the use of multiple improper styles in one
+improper_coeff 2 cvff 20.0 -1 2
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>hybrid</em> style enables the use of multiple improper styles in one
 simulation.  An improper style is assigned to each improper type.  For
 example, impropers in a polymer flow (of improper type 1) could be
-computed with a <I>harmonic</I> potential and impropers in the wall
-boundary (of improper type 2) could be computed with a <I>cvff</I>
+computed with a <em>harmonic</em> potential and impropers in the wall
+boundary (of improper type 2) could be computed with a <em>cvff</em>
 potential.  The assignment of improper type to style is made via the
-<A HREF = "improper_coeff.html">improper_coeff</A> command or in the data file.
-</P>
-<P>In the improper_coeff command, the first coefficient sets the improper
+<a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a> command or in the data file.</p>
+<p>In the improper_coeff command, the first coefficient sets the improper
 style and the remaining coefficients are those appropriate to that
 style.  In the example above, the 2 improper_coeff commands would set
-impropers of improper type 1 to be computed with a <I>harmonic</I>
+impropers of improper type 1 to be computed with a <em>harmonic</em>
 potential with coefficients 120.0, 30 for K, X0.  Improper type 2
-would be computed with a <I>cvff</I> potential with coefficients 20.0, -1,
-2 for K, d, n.
-</P>
-<P>If the improper <I>class2</I> potential is one of the hybrid styles, it
+would be computed with a <em>cvff</em> potential with coefficients 20.0, -1,
+2 for K, d, n.</p>
+<p>If the improper <em>class2</em> potential is one of the hybrid styles, it
 requires additional AngleAngle coefficients be specified in the data
-file.  These lines must also have an additional "class2" argument
+file.  These lines must also have an additional &#8220;class2&#8221; argument
 added after the improper type.  For improper types which are assigned
-to other hybrid styles, use the style name (e.g. "harmonic")
+to other hybrid styles, use the style name (e.g. &#8220;harmonic&#8221;)
 appropriate to that style.  The AngleAngle coeffs for that improper
-type will then be ignored.
-</P>
-<P>An improper style of <I>none</I> can be specified as the 2nd argument to
+type will then be ignored.</p>
+<p>An improper style of <em>none</em> can be specified as the 2nd argument to
 the improper_coeff command, if you desire to turn off certain improper
-types.
-</P>
-<HR>
+types.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This improper style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
+<p>Unlike other improper styles, the hybrid improper style does not store
+improper coefficient info for individual sub-styles in a <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Thus when retarting a simulation from a
+restart file, you need to re-specify improper_coeff commands.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This improper style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-</P>
-<P>Unlike other improper styles, the hybrid improper style does not store
-improper coefficient info for individual sub-styles in a <A HREF = "restart.html">binary
-restart files</A>.  Thus when retarting a simulation from a
-restart file, you need to re-specify improper_coeff commands.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "improper_coeff.html">improper_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
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\ No newline at end of file
diff --git a/doc/improper_none.html b/doc/improper_none.html
index bfd664f385..d19a069bb5 100644
--- a/doc/improper_none.html
+++ b/doc/improper_none.html
@@ -1,34 +1,218 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>improper_style none command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>improper_style none 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>improper_style none 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Using an improper style of none means improper forces are not
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
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+        
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+            <a href="Section_commands.html#comm">Commands</a>
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+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="improper-style-none-command">
+<span id="index-0"></span><h1>improper_style none command<a class="headerlink" href="#improper-style-none-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>improper_style none
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>improper_style none
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Using an improper style of none means improper forces are not
 computed, even if quadruplets of improper atoms were listed in the
-data file read by the <A HREF = "read_data.html">read_data</A> command.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+data file read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+<p><strong>Related commands:</strong> none</p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
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+    <p>
+        &copy; Copyright .
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+
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+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
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+        };
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\ No newline at end of file
diff --git a/doc/improper_ring.html b/doc/improper_ring.html
index 9e1ab3c26a..956c16fa9a 100644
--- a/doc/improper_ring.html
+++ b/doc/improper_ring.html
@@ -1,102 +1,270 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>improper_style ring command 
-</H3>
-<H3>improper_style ring/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>improper_style ring 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>improper_style ring
-improper_coeff 1 8000 70.5 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>ring</I> improper style uses the potential
-</P>
-<CENTER><IMG SRC = "Eqs/improper_ring.jpg">
-</CENTER>
-<P>where K is a prefactor, theta is the angle formed by the atoms
-specified by (i,j,k,l) indices and theta0 its equilibrium value.
-</P>
-<P>If the 4 atoms in an improper quadruplet (listed in the data file read
-by the <A HREF = "read_data.html">read_data</A> command) are ordered i,j,k,l then
-theta_<I>ijl</I> is the angle between atoms i,j and l, theta_<I>ijk</I> is the
-angle between atoms i,j and k, theta_<I>kjl</I> is the angle between atoms
-j,k, and l.
-</P>
-<P>The "ring" improper style implements the improper potential introduced
-by Destree et al., in Equation (9) of <A HREF = "#Destree">(Destree)</A>.  This
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+      
+    <li>improper_style ring command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="improper-style-ring-command">
+<span id="index-0"></span><h1>improper_style ring command<a class="headerlink" href="#improper-style-ring-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="improper-style-ring-omp-command">
+<h1>improper_style ring/omp command<a class="headerlink" href="#improper-style-ring-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>improper_style ring
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>improper_style ring
+improper_coeff 1 8000 70.5
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>ring</em> improper style uses the potential</p>
+<img alt="_images/improper_ring.jpg" class="align-center" src="_images/improper_ring.jpg" />
+<p>where K is a prefactor, theta is the angle formed by the atoms
+specified by (i,j,k,l) indices and theta0 its equilibrium value.</p>
+<p>If the 4 atoms in an improper quadruplet (listed in the data file read
+by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command) are ordered i,j,k,l then
+theta_*ijl* is the angle between atoms i,j and l, theta_*ijk* is the
+angle between atoms i,j and k, theta_*kjl* is the angle between atoms
+j,k, and l.</p>
+<p>The &#8220;ring&#8221; improper style implements the improper potential introduced
+by Destree et al., in Equation (9) of <a class="reference internal" href="#destree"><span>(Destree)</span></a>.  This
 potential does not affect small amplitude vibrations but is used in an
 ad-hoc way to prevent the onset of accidentially large amplitude
 fluctuations leading to the occurrence of a planar conformation of the
 three bonds i-j, j-k and j-l, an intermediate conformation toward the
-chiral inversion of a methine carbon.  In the "Impropers" section of
+chiral inversion of a methine carbon.  In the &#8220;Impropers&#8221; section of
 data file four atoms: i, j, k and l are specified with i,j and l lying
-on the backbone of the chain and k specifying the chirality of j.
-</P>
-<P>The following coefficients must be defined for each improper type via
-the <A HREF = "improper_coeff.html">improper_coeff</A> command as in the example
+on the backbone of the chain and k specifying the chirality of j.</p>
+<p>The following coefficients must be defined for each improper type via
+the <a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a> command as in the example
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands:
-</P>
-<UL><LI>K (energy/radian^2)
-<LI>theta0 (degrees) 
-</UL>
-<P>theta0 is specified in degrees, but LAMMPS converts it to radians
-internally; hence the units of K are in energy/radian^2.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands:</p>
+<ul class="simple">
+<li>K (energy/radian^2)</li>
+<li>theta0 (degrees)</li>
+</ul>
+<p>theta0 is specified in degrees, but LAMMPS converts it to radians
+internally; hence the units of K are in energy/radian^2.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This improper style can only be used if LAMMPS was built with the
+USER-MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
+section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a></p>
+<p id="destree"><strong>(Destree)</strong> M. Destree, F. Laupretre, A. Lyulin, and J.-P.  Ryckaert,
+J Chem Phys, 112, 9632 (2000).</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This improper style can only be used if LAMMPS was built with the
-USER-MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
-section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "improper_coeff.html">improper_coeff</A>
-</P>
-<A NAME = "Destree"></A>
 
-<P><B>(Destree)</B> M. Destree, F. Laupretre, A. Lyulin, and J.-P.  Ryckaert,
-J Chem Phys, 112, 9632 (2000).
-</P>
-</HTML>
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diff --git a/doc/improper_style.html b/doc/improper_style.html
index c7deed3da6..96ed401e22 100644
--- a/doc/improper_style.html
+++ b/doc/improper_style.html
@@ -1,99 +1,278 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>improper_style command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>improper_style style 
-</PRE>
-<UL><LI>style = <I>none</I> or <I>hybrid</I> or <I>class2</I> or <I>cvff</I> or <I>harmonic</I> 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>improper_style harmonic
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>improper_style command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="improper-style-command">
+<span id="index-0"></span><h1>improper_style command<a class="headerlink" href="#improper-style-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>improper_style style
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>none</em> or <em>hybrid</em> or <em>class2</em> or <em>cvff</em> or <em>harmonic</em></li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>improper_style harmonic
 improper_style cvff
-improper_style hybrid cvff harmonic 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Set the formula(s) LAMMPS uses to compute improper interactions
+improper_style hybrid cvff harmonic
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Set the formula(s) LAMMPS uses to compute improper interactions
 between quadruplets of atoms, which remain in force for the duration
 of the simulation.  The list of improper quadruplets is read in by a
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A> command
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command
 from a data or restart file.  Note that the ordering of the 4 atoms in
 an improper quadruplet determines the the definition of the improper
 angle used in the formula for each style.  See the doc pages of
-individual styles for details.
-</P>
-<P>Hybrid models where impropers are computed using different improper
-potentials can be setup using the <I>hybrid</I> improper style.
-</P>
-<P>The coefficients associated with an improper style can be specified in
-a data or restart file or via the <A HREF = "improper_coeff.html">improper_coeff</A>
-command.
-</P>
-<P>All improper potentials store their coefficient data in binary restart
+individual styles for details.</p>
+<p>Hybrid models where impropers are computed using different improper
+potentials can be setup using the <em>hybrid</em> improper style.</p>
+<p>The coefficients associated with an improper style can be specified in
+a data or restart file or via the <a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a>
+command.</p>
+<p>All improper potentials store their coefficient data in binary restart
 files which means improper_style and
-<A HREF = "improper_coeff.html">improper_coeff</A> commands do not need to be
+<a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a> commands do not need to be
 re-specified in an input script that restarts a simulation.  See the
-<A HREF = "read_restart.html">read_restart</A> command for details on how to do
-this.  The one exception is that improper_style <I>hybrid</I> only stores
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for details on how to do
+this.  The one exception is that improper_style <em>hybrid</em> only stores
 the list of sub-styles in the restart file; improper coefficients need
-to be re-specified.
-</P>
-<P>IMPORTANT NOTE: When both an improper and pair style is defined, the
-<A HREF = "special_bonds.html">special_bonds</A> command often needs to be used to
+to be re-specified.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">When both an improper and pair style is defined, the
+<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command often needs to be used to
 turn off (or weight) the pairwise interaction that would otherwise
-exist between a group of 4 bonded atoms.
-</P>
-<HR>
-
-<P>Here is an alphabetic list of improper styles defined in LAMMPS.
+exist between a group of 4 bonded atoms.</p>
+</div>
+<hr class="docutils" />
+<p>Here is an alphabetic list of improper styles defined in LAMMPS.
 Click on the style to display the formula it computes and coefficients
-specified by the associated <A HREF = "improper_coeff.html">improper_coeff</A>
-command.
-</P>
-<P>Note that there are also additional improper styles submitted by users
+specified by the associated <a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a>
+command.</p>
+<p>Note that there are also additional improper styles submitted by users
 which are included in the LAMMPS distribution.  The list of these with
 links to the individual styles are given in the improper section of
-<A HREF = "Section_commands.html#cmd_5">this page</A>.
-</P>
-<UL><LI><A HREF = "improper_none.html">improper_style none</A> - turn off improper interactions
-<LI><A HREF = "improper_hybrid.html">improper_style hybrid</A> - define multiple styles of improper interactions 
-</UL>
-<UL><LI><A HREF = "improper_class2.html">improper_style class2</A> - COMPASS (class 2) improper
-<LI><A HREF = "improper_cvff.html">improper_style cvff</A> - CVFF improper
-<LI><A HREF = "improper_harmonic.html">improper_style harmonic</A> - harmonic improper
-<LI><A HREF = "improper_umbrella.html">improper_style umbrella</A> - DREIDING improper 
-</UL>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>Improper styles can only be set for atom_style choices that allow
-impropers to be defined.
-</P>
-<P>Most improper styles are part of the MOLECULE package.  They are only
-enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
+<a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
+<ul class="simple">
+<li><a class="reference internal" href="improper_none.html"><em>improper_style none</em></a> - turn off improper interactions</li>
+<li><a class="reference internal" href="improper_hybrid.html"><em>improper_style hybrid</em></a> - define multiple styles of improper interactions</li>
+<li><a class="reference internal" href="improper_class2.html"><em>improper_style class2</em></a> - COMPASS (class 2) improper</li>
+<li><a class="reference internal" href="improper_cvff.html"><em>improper_style cvff</em></a> - CVFF improper</li>
+<li><a class="reference internal" href="improper_harmonic.html"><em>improper_style harmonic</em></a> - harmonic improper</li>
+<li><a class="reference internal" href="improper_umbrella.html"><em>improper_style umbrella</em></a> - DREIDING improper</li>
+</ul>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>Improper styles can only be set for atom_style choices that allow
+impropers to be defined.</p>
+<p>Most improper styles are part of the MOLECULE package.  They are only
+enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.
 The doc pages for individual improper potentials tell if it is part of
-a package.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "improper_coeff.html">improper_coeff</A>
-</P>
-<P><B>Default:</B>
-</P>
-<PRE>improper_style none 
-</PRE>
-</HTML>
+a package.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>improper_style none
+</pre></div>
+</div>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
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+    <p>
+        &copy; Copyright .
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diff --git a/doc/improper_umbrella.html b/doc/improper_umbrella.html
index 2774452ae0..737edb0b20 100644
--- a/doc/improper_umbrella.html
+++ b/doc/improper_umbrella.html
@@ -1,97 +1,262 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+  
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>improper_style umbrella command 
-</H3>
-<H3>improper_style umbrella/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>improper_style umbrella 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>improper_style umbrella
-improper_coeff 1 100.0 180.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>umbrella</I> improper style uses the following potential, which is
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>improper_style umbrella command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="improper-style-umbrella-command">
+<span id="index-0"></span><h1>improper_style umbrella command<a class="headerlink" href="#improper-style-umbrella-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="improper-style-umbrella-omp-command">
+<h1>improper_style umbrella/omp command<a class="headerlink" href="#improper-style-umbrella-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>improper_style umbrella
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>improper_style umbrella
+improper_coeff 1 100.0 180.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>umbrella</em> improper style uses the following potential, which is
 commonly referred to as a classic inversion and used in the
-<A HREF = "Section_howto.html#howto_4">DREIDING</A> force field:
-</P>
-<CENTER><IMG SRC = "Eqs/improper_umbrella.jpg">
-</CENTER>
-<P>where K is the force constant and omega is the angle between the IL
-axis and the IJK plane:
-</P>
-<CENTER><IMG SRC = "Eqs/umbrella.jpg">
-</CENTER>
-<P>If omega0 = 0 the potential term has a minimum for the planar
+<a class="reference internal" href="Section_howto.html#howto-4"><span>DREIDING</span></a> force field:</p>
+<img alt="_images/improper_umbrella.jpg" class="align-center" src="_images/improper_umbrella.jpg" />
+<p>where K is the force constant and omega is the angle between the IL
+axis and the IJK plane:</p>
+<img alt="_images/umbrella.jpg" class="align-center" src="_images/umbrella.jpg" />
+<p>If omega0 = 0 the potential term has a minimum for the planar
 structure.  Otherwise it has two minima at +/- omega0, with a barrier
-in between.
-</P>
-<P>See <A HREF = "#Mayo">(Mayo)</A> for a description of the DREIDING force field.
-</P>
-<P>The following coefficients must be defined for each improper type via
-the <A HREF = "improper_coeff.html">improper_coeff</A> command as in the example
+in between.</p>
+<p>See <a class="reference internal" href="special_bonds.html#mayo"><span>(Mayo)</span></a> for a description of the DREIDING force field.</p>
+<p>The following coefficients must be defined for each improper type via
+the <a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a> command as in the example
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands:
-</P>
-<UL><LI>K (energy)
-<LI>omega0 (degrees) 
-</UL>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands:</p>
+<ul class="simple">
+<li>K (energy)</li>
+<li>omega0 (degrees)</li>
+</ul>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This improper style can only be used if LAMMPS was built with the
+MOLECULE package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="mayo"><strong>(Mayo)</strong> Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909
+(1990),</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This improper style can only be used if LAMMPS was built with the
-MOLECULE package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "improper_coeff.html">improper_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
 
-<A NAME = "Mayo"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Mayo)</B> Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909
-(1990),
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
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+
+        </div>
+      </div>
+
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+
+  </div>
+  
+
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+
+    <script type="text/javascript">
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\ No newline at end of file
diff --git a/doc/include.html b/doc/include.html
index f7ba914eac..afbfb798bc 100644
--- a/doc/include.html
+++ b/doc/include.html
@@ -1,45 +1,230 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
+    <input type="hidden" name="check_keywords" value="yes" />
+    <input type="hidden" name="area" value="default" />
+  </form>
+</div>
+
+        
+      </div>
+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>include command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>include file 
-</PRE>
-<UL><LI>file = filename of new input script to switch to 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>include newfile
-include in.run2 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This command opens a new input script file and begins reading LAMMPS
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>include command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="include-command">
+<span id="index-0"></span><h1>include command<a class="headerlink" href="#include-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>include file
+</pre></div>
+</div>
+<ul class="simple">
+<li>file = filename of new input script to switch to</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>include newfile
+include in.run2
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command opens a new input script file and begins reading LAMMPS
 commands from that file.  When the new file is finished, the original
 file is returned to.  Include files can be nested as deeply as
 desired.  If input script A includes script B, and B includes A, then
-LAMMPS could run for a long time.
-</P>
-<P>If the filename is a variable (see the <A HREF = "variable.html">variable</A>
+LAMMPS could run for a long time.</p>
+<p>If the filename is a variable (see the <a class="reference internal" href="variable.html"><em>variable</em></a>
 command), different processor partitions can run different input
-scripts.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "variable.html">variable</A>, <A HREF = "jump.html">jump</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+scripts.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="variable.html"><em>variable</em></a>, <a class="reference internal" href="jump.html"><em>jump</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+  </div>
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+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
+            FILE_SUFFIX:'.html',
+            HAS_SOURCE:  true
+        };
+    </script>
+      <script type="text/javascript" src="_static/jquery.js"></script>
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\ No newline at end of file
diff --git a/doc/info.html b/doc/info.html
index 0a9dec096e..f7f17e6d85 100644
--- a/doc/info.html
+++ b/doc/info.html
@@ -1,85 +1,261 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
+  <meta charset="utf-8">
+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
+  <title>info command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
+
+  
+  
+
+  
+
+  
+  
+    
+
+  
+
+  
+  
+    <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
+  
+
+  
+    <link rel="stylesheet" href="_static/sphinxcontrib-images/LightBox2/lightbox2/css/lightbox.css" type="text/css" />
+  
+
+  
+    <link rel="top" title="LAMMPS 15 May 2015 version documentation" href="index.html"/> 
+
+  
+  <script src="_static/js/modernizr.min.js"></script>
+
+</head>
+
+<body class="wy-body-for-nav" role="document">
+
+  <div class="wy-grid-for-nav">
+
+    
+    <nav data-toggle="wy-nav-shift" class="wy-nav-side">
+      <div class="wy-side-nav-search">
+        
+
+        
+          <a href="Manual.html" class="icon icon-home"> LAMMPS
+        
+
+        
+        </a>
+
+        
+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
+    <input type="hidden" name="check_keywords" value="yes" />
+    <input type="hidden" name="area" value="default" />
+  </form>
+</div>
+
+        
+      </div>
+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>info command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>info args 
-</PRE>
-<P>args = one or more of the following keywords: <I>out</I>, <I>all</I>, <I>system</I>, <I>computes</I>, <I>dumps</I>, <I>fixes</I>, <I>groups</I>, <I>regions</I>, <I>variables</I>, <I>time</I>, or <I>configuration</I>
-     <I>out</I> values = <I>screen</I>, <I>log</I>, <I>append</I> filename, <I>overwrite</I> filename:ul
-</P>
-<P><B>Examples:</B>
-</P>
-<PRE>info system
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>info command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="info-command">
+<span id="index-0"></span><h1>info command<a class="headerlink" href="#info-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>info args
+</pre></div>
+</div>
+<dl class="docutils">
+<dt>args = one or more of the following keywords: <em>out</em>, <em>all</em>, <em>system</em>, <em>computes</em>, <em>dumps</em>, <em>fixes</em>, <em>groups</em>, <em>regions</em>, <em>variables</em>, <em>time</em>, or <em>configuration</em></dt>
+<dd><em>out</em> values = <em>screen</em>, <em>log</em>, <em>append</em> filename, <em>overwrite</em> filename:ul</dd>
+</dl>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>info system
 info groups computes variables
 info all out log
-info all out append info.txt 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Print out information about the current internal state of the running
+info all out append info.txt
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Print out information about the current internal state of the running
 LAMMPS process. This can be helpful when debugging or validating
 complex input scripts.  Several output categories are available and
-one or more output category may be requested.
-</P>
-<P>The <I>out</I> flag controls where the output is sent. It can only be sent
+one or more output category may be requested.</p>
+<p>The <em>out</em> flag controls where the output is sent. It can only be sent
 to one target. By default this is the screen, if it is active. The
-<I>log</I> argument selects the log file instead. With the <I>append</I> and
-<I>overwrite</I> option, followed by a filename, the output is written
-to that file, which is either appended to or overwritten, respectively.
-</P>
-<P>The <I>all</I> flag activates printing all categories listed below.
-</P>
-<P>The <I>system</I> category prints a general system overview listing.  This
+<em>log</em> argument selects the log file instead. With the <em>append</em> and
+<em>overwrite</em> option, followed by a filename, the output is written
+to that file, which is either appended to or overwritten, respectively.</p>
+<p>The <em>all</em> flag activates printing all categories listed below.</p>
+<p>The <em>system</em> category prints a general system overview listing.  This
 includes the unit style, atom style, number of atoms, bonds, angles,
 dihedrals, and impropers and the number of the respective types, box
-dimensions and properties, force computing styles and more.
-</P>
-<P>The <I>computes</I> category prints a list of all currently defined
-computes, their IDs and styles and groups they operate on.
-</P>
-<P>The <I>dumps</I> category prints a list of all currently active dumps,
-their IDs, styles, filenames, groups, and dump frequencies.
-</P>
-<P>The <I>fixes</I> category prints a list of all currently defined fixes,
-their IDs and styles and groups they operate on.
-</P>
-<P>The <I>groups</I> category prints a list of all currently defined groups.
-</P>
-<P>The <I>regions</I> category prints a list of all currently defined regions,
-their IDs and styles and whether "inside" or "outside" atoms are
-selected.
-</P>
-<P>The <I>variables</I> category prints a list of all currently defined
+dimensions and properties, force computing styles and more.</p>
+<p>The <em>computes</em> category prints a list of all currently defined
+computes, their IDs and styles and groups they operate on.</p>
+<p>The <em>dumps</em> category prints a list of all currently active dumps,
+their IDs, styles, filenames, groups, and dump frequencies.</p>
+<p>The <em>fixes</em> category prints a list of all currently defined fixes,
+their IDs and styles and groups they operate on.</p>
+<p>The <em>groups</em> category prints a list of all currently defined groups.</p>
+<p>The <em>regions</em> category prints a list of all currently defined regions,
+their IDs and styles and whether &#8220;inside&#8221; or &#8220;outside&#8221; atoms are
+selected.</p>
+<p>The <em>variables</em> category prints a list of all currently defined
 variables, their names, styles, definition and last computed value, if
-available.
-</P>
-<P>The <I>time</I> category prints the accumulated CPU and wall time for the
-process that writes output (usually MPI rank 0).
-</P>
-<P>The <I>configuration</I> command prints some information about the LAMMPS
+available.</p>
+<p>The <em>time</em> category prints the accumulated CPU and wall time for the
+process that writes output (usually MPI rank 0).</p>
+<p>The <em>configuration</em> command prints some information about the LAMMPS
 version and architection and OS it is run on. Where supported, also
 information about the memory consumption provided by the OS is
-reported.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "print.html">print</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The <I>out</I> option has the default <I>screen</I>.
-</P>
-</HTML>
+reported.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="print.html"><em>print</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The <em>out</em> option has the default <em>screen</em>.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
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+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
+            FILE_SUFFIX:'.html',
+            HAS_SOURCE:  true
+        };
+    </script>
+      <script type="text/javascript" src="_static/jquery.js"></script>
+      <script type="text/javascript" src="_static/underscore.js"></script>
+      <script type="text/javascript" src="_static/doctools.js"></script>
+      <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
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\ No newline at end of file
diff --git a/doc/jump.html b/doc/jump.html
index 5fa7246628..c8ac52f235 100644
--- a/doc/jump.html
+++ b/doc/jump.html
@@ -1,136 +1,320 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
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+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
+  <title>jump command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
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+  <div class="wy-grid-for-nav">
+
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+    <nav data-toggle="wy-nav-shift" class="wy-nav-side">
+      <div class="wy-side-nav-search">
+        
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+          <a href="Manual.html" class="icon icon-home"> LAMMPS
+        
+
+        
+        </a>
+
+        
+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
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+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>jump command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>jump file label 
-</PRE>
-<UL><LI>file = filename of new input script to switch to
-<LI>label = optional label within file to jump to 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>jump newfile
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>jump command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="jump-command">
+<span id="index-0"></span><h1>jump command<a class="headerlink" href="#jump-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>jump file label
+</pre></div>
+</div>
+<ul class="simple">
+<li>file = filename of new input script to switch to</li>
+<li>label = optional label within file to jump to</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>jump newfile
 jump in.run2 runloop
-jump SELF runloop 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This command closes the current input script file, opens the file with
+jump SELF runloop
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command closes the current input script file, opens the file with
 the specified name, and begins reading LAMMPS commands from that file.
-Unlike the <A HREF = "include.html">include</A> command, the original file is not
+Unlike the <a class="reference internal" href="include.html"><em>include</em></a> command, the original file is not
 returned to, although by using multiple jump commands it is possible
-to chain from file to file or back to the original file.
-</P>
-<P>If the word "SELF" is used for the filename, then the current input
-script is re-opened and read again.
-</P>
-<P>IMPORTANT NOTE: The SELF option is not guaranteed to work when the
+to chain from file to file or back to the original file.</p>
+<p>If the word &#8220;SELF&#8221; is used for the filename, then the current input
+script is re-opened and read again.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The SELF option is not guaranteed to work when the
 current input script is being read through stdin (standard input),
-e.g.
-</P>
-<PRE>lmp_g++ < in.script 
-</PRE>
-<P>since the SELF option invokes the C-library rewind() call, which may
+e.g.</p>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>lmp_g++ &lt; in.script
+</pre></div>
+</div>
+<p>since the SELF option invokes the C-library rewind() call, which may
 not be supported for stdin on some systems or by some MPI
-implementations.  This can be worked around by using the <A HREF = "Section_start.html#start_7">-in
-command-line argument</A>, e.g.
-</P>
-<PRE>lmp_g++ -in in.script 
-</PRE>
-<P>or by using the <A HREF = "Section_start.html#start_7">-var command-line
-argument</A> to pass the script name as a
+implementations.  This can be worked around by using the <a class="reference internal" href="Section_start.html#start-7"><span>-in command-line argument</span></a>, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>lmp_g++ -in in.script
+</pre></div>
+</div>
+<p>or by using the <a class="reference internal" href="Section_start.html#start-7"><span>-var command-line argument</span></a> to pass the script name as a
 variable to the input script.  In the latter case, a
-<A HREF = "variable.html">variable</A> called "fname" could be used in place of
-SELF, e.g.
-</P>
-<PRE>lmp_g++ -var fname in.script < in.script 
-</PRE>
-<P>The 2nd argument to the jump command is optional.  If specified, it is
+<a class="reference internal" href="variable.html"><em>variable</em></a> called &#8220;fname&#8221; could be used in place of
+SELF, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>lmp_g++ -var fname in.script &lt; in.script
+</pre></div>
+</div>
+<p>The 2nd argument to the jump command is optional.  If specified, it is
 treated as a label and the new file is scanned (without executing
 commands) until the label is found, and commands are executed from
 that point forward.  This can be used to loop over a portion of the
 input script, as in this example.  These commands perform 10 runs,
 each of 10000 steps, and create 10 dump files named file.1, file.2,
-etc.  The <A HREF = "next.html">next</A> command is used to exit the loop after 10
-iterations.  When the "a" variable has been incremented for the tenth
-time, it will cause the next jump command to be skipped.
-</P>
-<PRE>variable a loop 10
+etc.  The <a class="reference internal" href="next.html"><em>next</em></a> command is used to exit the loop after 10
+iterations.  When the &#8220;a&#8221; variable has been incremented for the tenth
+time, it will cause the next jump command to be skipped.</p>
+<div class="highlight-python"><div class="highlight"><pre>variable a loop 10
 label loop
 dump 1 all atom 100 file.$a
 run 10000
 undump 1
 next a
-jump in.lj loop 
-</PRE>
-<P>If the jump <I>file</I> argument is a variable, the jump command can be
+jump in.lj loop
+</pre></div>
+</div>
+<p>If the jump <em>file</em> argument is a variable, the jump command can be
 used to cause different processor partitions to run different input
 scripts.  In this example, LAMMPS is run on 40 processors, with 4
 partitions of 10 procs each.  An in.file containing the example
 variable and jump command will cause each partition to run a different
-simulation.
-</P>
-<PRE>mpirun -np 40 lmp_ibm -partition 4x10 -in in.file 
-</PRE>
-<PRE>variable f world script.1 script.2 script.3 script.4
-jump $f 
-</PRE>
-<P>Here is an example of a loop which checks every 1000 steps if the
+simulation.</p>
+<div class="highlight-python"><div class="highlight"><pre>mpirun -np 40 lmp_ibm -partition 4x10 -in in.file
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>variable f world script.1 script.2 script.3 script.4
+jump $f
+</pre></div>
+</div>
+<p>Here is an example of a loop which checks every 1000 steps if the
 system temperature has reached a certain value, and if so, breaks out
 of the loop to finish the run.  Note that any variable could be
 checked, so long as it is current on the timestep when the run
-completes.  As explained on the <A HREF = "variable.html">variable</A> doc page,
-this can be insured by includig the variable in thermodynamic output.
-</P>
-<PRE>variable myTemp equal temp
+completes.  As explained on the <a class="reference internal" href="variable.html"><em>variable</em></a> doc page,
+this can be insured by includig the variable in thermodynamic output.</p>
+<div class="highlight-python"><div class="highlight"><pre>variable myTemp equal temp
 label loop
 variable a loop 1000
 run 1000
-if "${myTemp} < 300.0" then "jump SELF break"
+if &quot;${myTemp} &lt; 300.0&quot; then &quot;jump SELF break&quot;
 next a
 jump SELF loop
 label break
-print "ALL DONE" 
-</PRE>
-<P>Here is an example of a double loop which uses the if and
-<A HREF = "jump.html">jump</A> commands to break out of the inner loop when a
-condition is met, then continues iterating thru the outer loop.
-</P>
-<PRE>label	    loopa
+print &quot;ALL DONE&quot;
+</pre></div>
+</div>
+<p>Here is an example of a double loop which uses the if and
+<a class="reference internal" href=""><em>jump</em></a> commands to break out of the inner loop when a
+condition is met, then continues iterating thru the outer loop.</p>
+<div class="highlight-python"><div class="highlight"><pre>label            loopa
 variable    a loop 5
-  label	    loopb
+  label          loopb
   variable  b loop 5
-  print	    "A,B = $a,$b"
+  print          &quot;A,B = $a,$b&quot;
   run       10000
-  if	    "$b > 2" then "jump SELF break"
-  next	    b
-  jump	    in.script loopb
-label	    break
+  if     &quot;$b &gt; 2&quot; then &quot;jump SELF break&quot;
+  next           b
+  jump           in.script loopb
+label            break
 variable    b delete
-next	    a
-jump	    SELF loopa 
-</PRE>
-<P><B>Restrictions:</B>
-</P>
-<P>If you jump to a file and it does not contain the specified label,
-LAMMPS will come to the end of the file and exit.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "variable.html">variable</A>, <A HREF = "include.html">include</A>, <A HREF = "label.html">label</A>,
-<A HREF = "next.html">next</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+next     a
+jump     SELF loopa
+</pre></div>
+</div>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>If you jump to a file and it does not contain the specified label,
+LAMMPS will come to the end of the file and exit.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="variable.html"><em>variable</em></a>, <a class="reference internal" href="include.html"><em>include</em></a>, <a class="reference internal" href="label.html"><em>label</em></a>,
+<a class="reference internal" href="next.html"><em>next</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
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\ No newline at end of file
diff --git a/doc/kspace_modify.html b/doc/kspace_modify.html
index 25693a130d..0da78a22fc 100644
--- a/doc/kspace_modify.html
+++ b/doc/kspace_modify.html
@@ -1,89 +1,205 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+  
+  <title>kspace_modify command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
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+    
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+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
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+
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>kspace_modify command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>kspace_modify keyword value ... 
-</PRE>
-<UL><LI>one or more keyword/value pairs may be listed 
-
-<PRE>keyword = <I>mesh</I> or <I>order</I> or <I>order/disp</I> or <I>mix/disp</I> or <I>overlap</I> or <I>minorder</I> or <I>force</I> or <I>gewald</I> or <I>gewald/disp</I> or <I>slab</I> or (nozforce</I> or <I>compute</I> or <I>cutoff/adjust</I> or <I>fftbench</I> or <I>collective</I> or <I>diff</I> or <I>kmax/ewald</I> or <I>force/disp/real</I> or <I>force/disp/kspace</I> or <I>splittol</I> or <I>disp/auto</I>:l
-  <I>mesh</I> value = x y z
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>kspace_modify command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="kspace-modify-command">
+<span id="index-0"></span><h1>kspace_modify command<a class="headerlink" href="#kspace-modify-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>kspace_modify keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>one or more keyword/value pairs may be listed</li>
+</ul>
+<pre class="literal-block">
+keyword = <em>mesh</em> or <em>order</em> or <em>order/disp</em> or <em>mix/disp</em> or <em>overlap</em> or <em>minorder</em> or <em>force</em> or <em>gewald</em> or <em>gewald/disp</em> or <em>slab</em> or (nozforce* or <em>compute</em> or <em>cutoff/adjust</em> or <em>fftbench</em> or <em>collective</em> or <em>diff</em> or <em>kmax/ewald</em> or <em>force/disp/real</em> or <em>force/disp/kspace</em> or <em>splittol</em> or <em>disp/auto</em>:l
+  <em>mesh</em> value = x y z
     x,y,z = grid size in each dimension for long-range Coulombics
-  <I>mesh/disp</I> value = x y z
+  <em>mesh/disp</em> value = x y z
     x,y,z = grid size in each dimension for 1/r^6 dispersion
-  <I>order</I> value = N
+  <em>order</em> value = N
     N = extent of Gaussian for PPPM or MSM mapping of charge to grid
-  <I>order/disp</I> value = N
+  <em>order/disp</em> value = N
     N = extent of Gaussian for PPPM mapping of dispersion term to grid
-  <I>mix/disp</I> value = <I>pair</I> or <I>geom</I> or <I>none</I>
-  <I>overlap</I> = <I>yes</I> or <I>no</I> = whether the grid stencil for PPPM is allowed to overlap into more than the nearest-neighbor processor
-  <I>minorder</I> value = M
+  <em>mix/disp</em> value = <em>pair</em> or <em>geom</em> or <em>none</em>
+  <em>overlap</em> = <em>yes</em> or <em>no</em> = whether the grid stencil for PPPM is allowed to overlap into more than the nearest-neighbor processor
+  <em>minorder</em> value = M
     M = min allowed extent of Gaussian when auto-adjusting to minimize grid communication
-  <I>force</I> value = accuracy (force units)
-  <I>gewald</I> value = rinv (1/distance units)
+  <em>force</em> value = accuracy (force units)
+  <em>gewald</em> value = rinv (1/distance units)
     rinv = G-ewald parameter for Coulombics
-  <I>gewald/disp</I> value = rinv (1/distance units)
+  <em>gewald/disp</em> value = rinv (1/distance units)
     rinv = G-ewald parameter for dispersion
-  <I>slab</I> value = volfactor or <I>nozforce</I>
+  <em>slab</em> value = volfactor or <em>nozforce</em>
     volfactor = ratio of the total extended volume used in the
       2d approximation compared with the volume of the simulation domain
-  <I>nozforce</I> turns off kspace forces in the z direction
-  <I>compute</I> value = <I>yes</I> or <I>no</I> 
-  <I>cutoff/adjust</I> value = <I>yes</I> or <I>no</I> 
-  <I>pressure/scalar</I> value = <I>yes</I> or <I>no</I> 
-  <I>fftbench</I> value = <I>yes</I> or <I>no</I> 
-  <I>collective</I> value = <I>yes</I> or <I>no</I> 
-  <I>diff</I> value = <I>ad</I> or <I>ik</I> = 2 or 4 FFTs for PPPM in smoothed or non-smoothed mode 
-  <I>kmax/ewald</I> value = kx ky kz 
+  <em>nozforce</em> turns off kspace forces in the z direction
+  <em>compute</em> value = <em>yes</em> or <em>no</em>
+  <em>cutoff/adjust</em> value = <em>yes</em> or <em>no</em>
+  <em>pressure/scalar</em> value = <em>yes</em> or <em>no</em>
+  <em>fftbench</em> value = <em>yes</em> or <em>no</em>
+  <em>collective</em> value = <em>yes</em> or <em>no</em>
+  <em>diff</em> value = <em>ad</em> or <em>ik</em> = 2 or 4 FFTs for PPPM in smoothed or non-smoothed mode
+  <em>kmax/ewald</em> value = kx ky kz
     kx,ky,kz = number of Ewald sum kspace vectors in each dimension
-  <I>force/disp/real</I> value = accuracy (force units)
-  <I>force/disp/kspace</I> value = accuracy (force units)
-  <I>splittol</I> value = tol
+  <em>force/disp/real</em> value = accuracy (force units)
+  <em>force/disp/kspace</em> value = accuracy (force units)
+  <em>splittol</em> value = tol
     tol = relative size of two eigenvalues (see discussion below)
-  <I>disp/auto</I> value = yes or no 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>kspace_modify mesh 24 24 30 order 6
-kspace_modify slab 3.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Set parameters used by the kspace solvers defined by the
-<A HREF = "kspace_style.html">kspace_style</A> command.  Not all parameters are
-relevant to all kspace styles.
-</P>
-<P>The <I>mesh</I> keyword sets the grid size for kspace style <I>pppm</I> or
-<I>msm</I>.  In the case of PPPM, this is the FFT mesh, and each dimension
+  <em>disp/auto</em> value = yes or no
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>kspace_modify mesh 24 24 30 order 6
+kspace_modify slab 3.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Set parameters used by the kspace solvers defined by the
+<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command.  Not all parameters are
+relevant to all kspace styles.</p>
+<p>The <em>mesh</em> keyword sets the grid size for kspace style <em>pppm</em> or
+<em>msm</em>.  In the case of PPPM, this is the FFT mesh, and each dimension
 must be factorizable into powers of 2, 3, and 5.  In the case of MSM,
 this is the finest scale real-space mesh, and each dimension must be
 factorizable into powers of 2.  When this option is not set, the PPPM
 or MSM solver chooses its own grid size, consistent with the
 user-specified accuracy and pairwise cutoff.  Values for x,y,z of
-0,0,0 unset the option.
-</P>
-<P>The <I>mesh/disp</I> keyword sets the grid size for kspace style
-<I>pppm/disp</I>.  This is the FFT mesh for long-range dispersion and ach
+0,0,0 unset the option.</p>
+<p>The <em>mesh/disp</em> keyword sets the grid size for kspace style
+<em>pppm/disp</em>.  This is the FFT mesh for long-range dispersion and ach
 dimension must be factorizable into powers of 2, 3, and 5.  When this
-option is not set, the PPPM solver chooses its own grid size, 
+option is not set, the PPPM solver chooses its own grid size,
 consistent with the user-specified accuracy and pairwise cutoff.
-Values for x,y,z of 0,0,0 unset the option.
-</P>
-<P>The <I>order</I> keyword determines how many grid spacings an atom's charge
-extends when it is mapped to the grid in kspace style <I>pppm</I> or <I>msm</I>.
+Values for x,y,z of 0,0,0 unset the option.</p>
+<p>The <em>order</em> keyword determines how many grid spacings an atom&#8217;s charge
+extends when it is mapped to the grid in kspace style <em>pppm</em> or <em>msm</em>.
 The default for this parameter is 5 for PPPM and 8 for MSM, which
 means each charge spans 5 or 8 grid cells in each dimension,
 respectively.  For the LAMMPS implementation of MSM, the order can
@@ -94,63 +210,57 @@ size, to achieve the requested accuracy.  Conversely, the smaller the
 order value, the larger the grid size will be.  Note that there is an
 inherent trade-off involved: a small grid will lower the cost of FFTs
 or MSM direct sum, but a larger order parameter will increase the cost
-of interpolating charge/fields to/from the grid.
-</P>
-<P>The <I>order/disp</I> keyword determines how many grid spacings an atom's
+of interpolating charge/fields to/from the grid.</p>
+<p>The <em>order/disp</em> keyword determines how many grid spacings an atom&#8217;s
 dispersion term extends when it is mapped to the grid in kspace style
-<I>pppm/disp</I>.  It has the same meaning as the <I>order</I> setting for
-Coulombics.
-</P>
-<P>The <I>overlap</I> keyword can be used in conjunction with the <I>minorder</I>
+<em>pppm/disp</em>.  It has the same meaning as the <em>order</em> setting for
+Coulombics.</p>
+<p>The <em>overlap</em> keyword can be used in conjunction with the <em>minorder</em>
 keyword with the PPPM styles to adjust the amount of communication
 that occurs when values on the FFT grid are exchangeed between
 processors.  This communication is distinct from the communication
 inherent in the parallel FFTs themselves, and is required because
 processors interpolate charge and field values using grid point values
 owned by neighboring processors (i.e. ghost point communication).  If
-the <I>overlap</I> keyword is set to <I>yes</I> then this communication is
+the <em>overlap</em> keyword is set to <em>yes</em> then this communication is
 allowed to extend beyond nearest-neighbor processors, e.g. when using
-lots of processors on a small problem.  If it is set to <I>no</I> then the
+lots of processors on a small problem.  If it is set to <em>no</em> then the
 communication will be limited to nearest-neighbor processors and the
-<I>order</I> setting will be reduced if necessary, as explained by the
-<I>minorder</I> keyword discussion. The <I>overlap</I> keyword is always set to
-<I>yes</I> in MSM.
-</P>
-<P>The <I>minorder</I> keyword allows LAMMPS to reduce the <I>order</I> setting if
+<em>order</em> setting will be reduced if necessary, as explained by the
+<em>minorder</em> keyword discussion. The <em>overlap</em> keyword is always set to
+<em>yes</em> in MSM.</p>
+<p>The <em>minorder</em> keyword allows LAMMPS to reduce the <em>order</em> setting if
 necessary to keep the communication of ghost grid point limited to
 exchanges between nearest-neighbor processors.  See the discussion of
-the <I>overlap</I> keyword for details.  If the <I>overlap</I> keyword is set to
-<I>yes</I>, which is the default, this is never needed.  If it set to <I>no</I>
+the <em>overlap</em> keyword for details.  If the <em>overlap</em> keyword is set to
+<em>yes</em>, which is the default, this is never needed.  If it set to <em>no</em>
 and overlap occurs, then LAMMPS will reduce the order setting, one
 step at a time, until the ghost grid overlap only extends to nearest
-neighbor processors.  The <I>minorder</I> keyword limits how small the
-<I>order</I> setting can become.  The minimum allowed value for PPPM is 2,
-which is the default.  If <I>minorder</I> is set to the same value as
-<I>order</I> then no reduction is allowed, and LAMMPS will generate an
-error if the grid communcation is non-nearest-neighbor and <I>overlap</I>
-is set to <I>no</I>. The <I>minorder</I> keyword is not currently supported in
-MSM.
-</P>
-<P>The PPPM order parameter may be reset by LAMMPS when it sets up the
+neighbor processors.  The <em>minorder</em> keyword limits how small the
+<em>order</em> setting can become.  The minimum allowed value for PPPM is 2,
+which is the default.  If <em>minorder</em> is set to the same value as
+<em>order</em> then no reduction is allowed, and LAMMPS will generate an
+error if the grid communcation is non-nearest-neighbor and <em>overlap</em>
+is set to <em>no</em>. The <em>minorder</em> keyword is not currently supported in
+MSM.</p>
+<p>The PPPM order parameter may be reset by LAMMPS when it sets up the
 FFT grid if the implied grid stencil extends beyond the grid cells
 owned by neighboring processors.  Typically this will only occur when
 small problems are run on large numbers of processors.  A warning will
 be generated indicating the order parameter is being reduced to allow
 LAMMPS to run the problem. Automatic adjustment of the order parameter
-is not supported in MSM. 
-</P>
-<P>The <I>force</I> keyword overrides the relative accuracy parameter set by
-the <A HREF = "kspace_style.html">kspace_style</A> command with an absolute
+is not supported in MSM.</p>
+<p>The <em>force</em> keyword overrides the relative accuracy parameter set by
+the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command with an absolute
 accuracy.  The accuracy determines the RMS error in per-atom forces
 calculated by the long-range solver and is thus specified in force
 units.  A negative value for the accuracy setting means to use the
 relative accuracy parameter.  The accuracy setting is used in
 conjunction with the pairwise cutoff to determine the number of
-K-space vectors for style <I>ewald</I>, the FFT grid size for style
-<I>pppm</I>, or the real space grid size for style <I>msm</I>.
-</P>
-<P>The <I>gewald</I> keyword sets the value of the Ewald or PPPM G-ewald
-parameter for charge as <I>rinv</I> in reciprocal distance units.  Without
+K-space vectors for style <em>ewald</em>, the FFT grid size for style
+<em>pppm</em>, or the real space grid size for style <em>msm</em>.</p>
+<p>The <em>gewald</em> keyword sets the value of the Ewald or PPPM G-ewald
+parameter for charge as <em>rinv</em> in reciprocal distance units.  Without
 this setting, LAMMPS chooses the parameter automatically as a function
 of cutoff, precision, grid spacing, etc.  This means it can vary from
 one simulation to the next which may not be desirable for matching a
@@ -158,15 +268,13 @@ KSpace solver to a pre-tabulated pairwise potential.  This setting can
 also be useful if Ewald or PPPM fails to choose a good grid spacing
 and G-ewald parameter automatically.  If the value is set to 0.0,
 LAMMPS will choose the G-ewald parameter automatically.  MSM does not
-use the <I>gewald</I> parameter.
-</P>
-<P>The <I>gewald/disp</I> keyword sets the value of the Ewald or PPPM G-ewald
-parameter for dispersion as <I>rinv</I> in reciprocal distance units.  It
-has the same meaning as the <I>gewald</I> setting for Coulombics.
-</P>
-<P>The <I>slab</I> keyword allows an Ewald or PPPM solver to be used for a
+use the <em>gewald</em> parameter.</p>
+<p>The <em>gewald/disp</em> keyword sets the value of the Ewald or PPPM G-ewald
+parameter for dispersion as <em>rinv</em> in reciprocal distance units.  It
+has the same meaning as the <em>gewald</em> setting for Coulombics.</p>
+<p>The <em>slab</em> keyword allows an Ewald or PPPM solver to be used for a
 systems that are periodic in x,y but non-periodic in z - a
-<A HREF = "boundary.html">boundary</A> setting of "boundary p p f".  This is done by
+<a class="reference internal" href="boundary.html"><em>boundary</em></a> setting of &#8220;boundary p p f&#8221;.  This is done by
 treating the system as if it were periodic in z, but inserting empty
 volume between atom slabs and removing dipole inter-slab interactions
 so that slab-slab interactions are effectively turned off.  The
@@ -175,176 +283,209 @@ by the actual dimension in z.  The recommended value is 3.0.  A larger
 value is inefficient; a smaller value introduces unwanted slab-slab
 interactions.  The use of fixed boundaries in z means that the user
 must prevent particle migration beyond the initial z-bounds, typically
-by providing a wall-style fix.  The methodology behind the <I>slab</I>
-option is explained in the paper by <A HREF = "#Yeh">(Yeh)</A>.  The <I>slab</I> option
+by providing a wall-style fix.  The methodology behind the <em>slab</em>
+option is explained in the paper by <a class="reference internal" href="#yeh"><span>(Yeh)</span></a>.  The <em>slab</em> option
 is also extended to non-neutral systems
-<A HREF = "#Ballenegger">(Ballenegger)</A>. An alternative slab option can be
-invoked with the <I>nozforce</I> keyword in lieu of the volfactor. This
-turns off all kspace forces in the z direction.  The <I>nozforce</I> option
+<a class="reference internal" href="#ballenegger"><span>(Ballenegger)</span></a>. An alternative slab option can be
+invoked with the <em>nozforce</em> keyword in lieu of the volfactor. This
+turns off all kspace forces in the z direction.  The <em>nozforce</em> option
 is not supported by MSM. For MSM, any combination of periodic,
 non-periodic, or shrink-wrapped boundaries can be set using
-<A HREF = "boundary.html">boundary</A> (the slab approximation in not needed).  The
-<I>slab</I> keyword is not currently supported by Ewald or PPPM when using
+<a class="reference internal" href="boundary.html"><em>boundary</em></a> (the slab approximation in not needed).  The
+<em>slab</em> keyword is not currently supported by Ewald or PPPM when using
 a triclinic simulation cell. The slab correction has also been
-extended to point dipole interactions <A HREF = "#Klapp">(Klapp)</A> in
-<A HREF = "kspace_style.html">kspace_style</A> <I>ewald/disp</I>.
-</P>
-<P>The <I>compute</I> keyword allows Kspace computations to be turned off,
-even though a <A HREF = "kspace_style.html">kspace_style</A> is defined.  This is
+extended to point dipole interactions <a class="reference internal" href="#klapp"><span>(Klapp)</span></a> in
+<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> <em>ewald/disp</em>.</p>
+<p>The <em>compute</em> keyword allows Kspace computations to be turned off,
+even though a <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> is defined.  This is
 not useful for running a real simulation, but can be useful for
 debugging purposes or for computing only partial forces that do not
 include the Kspace contribution.  You can also do this by simply not
-defining a <A HREF = "kspace_style.html">kspace_style</A>, but a Kspace-compatible
-<A HREF = "pair_style.html">pair_style</A> requires a kspace style to be defined.
-This keyword gives you that option.
-</P>
-<P>The <I>cutoff/adjust</I> keyword applies only to MSM. If this option is
+defining a <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a>, but a Kspace-compatible
+<a class="reference internal" href="pair_style.html"><em>pair_style</em></a> requires a kspace style to be defined.
+This keyword gives you that option.</p>
+<p>The <em>cutoff/adjust</em> keyword applies only to MSM. If this option is
 turned on, the Coulombic cutoff will be automatically adjusted at the
 beginning of the run to give the desired estimated error. Other
 cutoffs such as LJ will not be affected. If the grid is not set using
-the <I>mesh</I> command, this command will also attempt to use the optimal
+the <em>mesh</em> command, this command will also attempt to use the optimal
 grid that minimizes cost using an estimate given by
-<A HREF = "#Hardy">(Hardy)</A>. Note that this cost estimate is not exact, somewhat
-experimental, and still may not yield the optimal parameters.
-</P>
-<P>The <I>pressure/scalar</I> keyword applies only to MSM. If this option is
+<a class="reference internal" href="kspace_style.html#hardy"><span>(Hardy)</span></a>. Note that this cost estimate is not exact, somewhat
+experimental, and still may not yield the optimal parameters.</p>
+<p>The <em>pressure/scalar</em> keyword applies only to MSM. If this option is
 turned on, only the scalar pressure (i.e. (Pxx + Pyy + Pzz)/3.0) will
 be computed, which can be used, for example, to run an isotropic barostat.
 Computing the full pressure tensor with MSM is expensive, and this option
 provides a faster alternative. The scalar pressure is computed using a
-relationship between the Coulombic energy and pressure <A HREF = "#Hummer">(Hummer)</A>
+relationship between the Coulombic energy and pressure <a class="reference internal" href="#hummer"><span>(Hummer)</span></a>
 instead of using the virial equation. This option cannot be used to access
 individual components of the pressure tensor, to compute per-atom virial,
-or with suffix kspace/pair styles of MSM, like OMP or GPU.
-</P>
-<P>The <I>fftbench</I> keyword applies only to PPPM. It is on by default. If
+or with suffix kspace/pair styles of MSM, like OMP or GPU.</p>
+<p>The <em>fftbench</em> keyword applies only to PPPM. It is on by default. If
 this option is turned off, LAMMPS will not take the time at the end
 of a run to give FFT benchmark timings, and will finish a few seconds
-faster than it would if this option were on.
-</P>
-<P>The <I>collective</I> keyword applies only to PPPM.  It is set to <I>no</I> by
+faster than it would if this option were on.</p>
+<p>The <em>collective</em> keyword applies only to PPPM.  It is set to <em>no</em> by
 default, except on IBM BlueGene machines.  If this option is set to
-<I>yes</I>, LAMMPS will use MPI collective operations to remap data for
+<em>yes</em>, LAMMPS will use MPI collective operations to remap data for
 3d-FFT operations instead of the default point-to-point communication.
 This is faster on IBM BlueGene machines, and may also be faster on
 other machines if they have an efficient implementation of MPI
-collective operations and adequate hardware.
-</P>
-<P>The <I>diff</I> keyword specifies the differentiation scheme used by the
+collective operations and adequate hardware.</p>
+<p>The <em>diff</em> keyword specifies the differentiation scheme used by the
 PPPM method to compute forces on particles given electrostatic
-potentials on the PPPM mesh.  The <I>ik</I> approach is the default for
-PPPM and is the original formulation used in <A HREF = "#Hockney">(Hockney)</A>.  It
+potentials on the PPPM mesh.  The <em>ik</em> approach is the default for
+PPPM and is the original formulation used in <a class="reference internal" href="kspace_style.html#hockney"><span>(Hockney)</span></a>.  It
 performs differentiation in Kspace, and uses 3 FFTs to transfer each
 component of the computed fields back to real space for total of 4
-FFTs per timestep.
-</P>
-<P>The analytic differentiation <I>ad</I> approach uses only 1 FFT to transfer
+FFTs per timestep.</p>
+<p>The analytic differentiation <em>ad</em> approach uses only 1 FFT to transfer
 information back to real space for a total of 2 FFTs per timestep.  It
 then performs analytic differentiation on the single quantity to
 generate the 3 components of the electric field at each grid point.
-This is sometimes referred to as "smoothed" PPPM.  This approach
+This is sometimes referred to as &#8220;smoothed&#8221; PPPM.  This approach
 requires a somewhat larger PPPM mesh to achieve the same accuracy as
-the <I>ik</I> method. Currently, only the <I>ik</I> method (default) can be 
-used for a triclinic simulation cell with PPPM. The <I>ad</I> method is 
-always used for MSM.
-</P>
-<P>IMPORTANT NOTE: Currently, not all PPPM styles support the <I>ad</I>
-option.  Support for those PPPM variants will be added later.
-</P>
-<P>The <I>kmax/ewald</I> keyword sets the number of kspace vectors in each
-dimension for kspace style <I>ewald</I>.  The three values must be positive
+the <em>ik</em> method. Currently, only the <em>ik</em> method (default) can be
+used for a triclinic simulation cell with PPPM. The <em>ad</em> method is
+always used for MSM.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Currently, not all PPPM styles support the <em>ad</em>
+option.  Support for those PPPM variants will be added later.</p>
+</div>
+<p>The <em>kmax/ewald</em> keyword sets the number of kspace vectors in each
+dimension for kspace style <em>ewald</em>.  The three values must be positive
 integers, or else (0,0,0), which unsets the option.  When this option
 is not set, the Ewald sum scheme chooses its own kspace vectors,
 consistent with the user-specified accuracy and pairwise cutoff. In
-any case, if kspace style <I>ewald</I> is invoked, the values used are
-printed to the screen and the log file at the start of the run.
-</P>
-<P>With the <I>mix/disp</I> keyword one can select the mixing rule for the
-dispersion coefficients.  With <I>pair</I>, the dispersion coefficients of
+any case, if kspace style <em>ewald</em> is invoked, the values used are
+printed to the screen and the log file at the start of the run.</p>
+<p>With the <em>mix/disp</em> keyword one can select the mixing rule for the
+dispersion coefficients.  With <em>pair</em>, the dispersion coefficients of
 unlike types are computed as indicated with
-<A HREF = "pair_modify.html">pair_modify</A>.  With <I>geom</I>, geometric mixing is
+<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>.  With <em>geom</em>, geometric mixing is
 enforced on the dispersion coefficients in the kspace
 coefficients. When using the arithmetic mixing rule, this will
 speed-up the simulations but introduces some error in the force
-computations, as shown in <A HREF = "#Wennberg">(Wennberg)</A>.  With <I>none</I>, it is
+computations, as shown in <a class="reference internal" href="#wennberg"><span>(Wennberg)</span></a>.  With <em>none</em>, it is
 assumed that no mixing rule is applicable. Splitting of the dispersion
 coefficients will be performed as described in
-<A HREF = "#Isele-Holder">(Isele-Holder)</A>.  This splitting can be influenced with
-the <I>splittol</I> keywords. Only the eigenvalues that are larger than tol
+<a class="reference internal" href="kspace_style.html#isele-holder"><span>(Isele-Holder)</span></a>.  This splitting can be influenced with
+the <em>splittol</em> keywords. Only the eigenvalues that are larger than tol
 compared to the largest eigenvalues are included. Using this keywords
 the original matrix of dispersion coefficients is approximated. This
 leads to faster computations, but the accuracy in the reciprocal space
-computations of the dispersion part is decreased.
-</P>
-<P>The <I>force/disp/real</I> and <I>force/disp/kspace</I> keywords set the force
+computations of the dispersion part is decreased.</p>
+<p>The <em>force/disp/real</em> and <em>force/disp/kspace</em> keywords set the force
 accuracy for the real and space computations for the dispersion part
-of pppm/disp. As shown in <A HREF = "#Isele-Holder">(Isele-Holder)</A>, optimal
+of pppm/disp. As shown in <a class="reference internal" href="kspace_style.html#isele-holder"><span>(Isele-Holder)</span></a>, optimal
 performance and accuracy in the results is obtained when these values
-are different.
-</P>
-<P>The <I>disp/auto</I> option controlls whether the pppm/disp is allowed to
-generate PPPM parameters automatically. If set to <I>no</I>, parameters have
-to be specified using the <I>gewald/disp</I>, <I>mesh/disp</I>,
-<I>force/disp/real</I> or <I>force/disp/kspace</I> keywords, or
+are different.</p>
+<p>The <em>disp/auto</em> option controlls whether the pppm/disp is allowed to
+generate PPPM parameters automatically. If set to <em>no</em>, parameters have
+to be specified using the <em>gewald/disp</em>, <em>mesh/disp</em>,
+<em>force/disp/real</em> or <em>force/disp/kspace</em> keywords, or
 the code will stop with an error message. When this option is set to
-<I>yes</I>, the error message will not appear and the simulation will start.
+<em>yes</em>, the error message will not appear and the simulation will start.
 For a typical application, using the automatic parameter generation will provide
 simulations that are either inaccurate or slow. Using this option is thus not
-recommended. For guidelines on how to obtain good parameters, see the <A HREF = "Section_howto.html#howto_23">How-To</A> discussion.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "kspace_style.html">kspace_style</A>, <A HREF = "boundary.html">boundary</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are mesh = mesh/disp = 0 0 0, order = order/disp =
+recommended. For guidelines on how to obtain good parameters, see the <a class="reference internal" href="Section_howto.html#howto-23"><span>How-To</span></a> discussion.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a>, <a class="reference internal" href="boundary.html"><em>boundary</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are mesh = mesh/disp = 0 0 0, order = order/disp =
 5 (PPPM), order = 10 (MSM), minorder = 2, overlap = yes, force = -1.0,
 gewald = gewald/disp = 0.0, slab = 1.0, compute = yes, cutoff/adjust =
 yes (MSM), pressure/scalar = yes (MSM), fftbench = yes (PPPM), diff = ik
 (PPPM), mix/disp = pair, force/disp/real = -1.0, force/disp/kspace = -1.0,
-split = 0, tol = 1.0e-6, and disp/auto = no.
-</P>
-<HR>
-
-<A NAME = "Hockney"></A>
-
-<P><B>(Hockney)</B> Hockney and Eastwood, Computer Simulation Using Particles,
-Adam Hilger, NY (1989).
-</P>
-<A NAME = "Yeh"></A>
-
-<P><B>(Yeh)</B> Yeh and Berkowitz, J Chem Phys, 111, 3155 (1999).
-</P>
-<A NAME = "Ballenegger"></A>
-
-<P><B>(Ballenegger)</B> Ballenegger, Arnold, Cerda, J Chem Phys, 131, 094107
-(2009).
-</P>
-<A NAME = "Klapp"></A>
-
-<P><B>(Klapp)</B> Klapp, Schoen, J Chem Phys, 117, 8050 (2002).
-</P>
-<A NAME = "Hardy"></A>
-
-<P><B>(Hardy)</B> David Hardy thesis: Multilevel Summation for the Fast
+split = 0, tol = 1.0e-6, and disp/auto = no.</p>
+<hr class="docutils" />
+<p id="hockney"><strong>(Hockney)</strong> Hockney and Eastwood, Computer Simulation Using Particles,
+Adam Hilger, NY (1989).</p>
+<p id="yeh"><strong>(Yeh)</strong> Yeh and Berkowitz, J Chem Phys, 111, 3155 (1999).</p>
+<p id="ballenegger"><strong>(Ballenegger)</strong> Ballenegger, Arnold, Cerda, J Chem Phys, 131, 094107
+(2009).</p>
+<p id="klapp"><strong>(Klapp)</strong> Klapp, Schoen, J Chem Phys, 117, 8050 (2002).</p>
+<p id="hardy"><strong>(Hardy)</strong> David Hardy thesis: Multilevel Summation for the Fast
 Evaluation of Forces for the Simulation of Biomolecules, University of
-Illinois at Urbana-Champaign, (2006).
-</P>
-<A NAME = "Hummer"></A>
+Illinois at Urbana-Champaign, (2006).</p>
+<p id="hummer"><strong>(Hummer)</strong> Hummer, Gronbech-Jensen, Neumann, J Chem Phys, 109, 2791 (1998)</p>
+<p id="isele-holder"><strong>(Isele-Holder)</strong> Isele-Holder, Mitchell, Hammond, Kohlmeyer, Ismail, J
+Chem Theory Comput, 9, 5412 (2013).</p>
+<p id="wennberg"><strong>(Wennberg)</strong> Wennberg, Murtola, Hess, Lindahl, J Chem Theory Comput,
+9, 3527 (2013).</p>
+</div>
+</div>
 
-<P><B>(Hummer)</B> Hummer, Gronbech-Jensen, Neumann, J Chem Phys, 109, 2791 (1998)
-</P>
-<A NAME = "Isele-Holder"></A>
 
-<P><B>(Isele-Holder)</B> Isele-Holder, Mitchell, Hammond, Kohlmeyer, Ismail, J
-Chem Theory Comput, 9, 5412 (2013).
-</P>
-<A NAME = "Wennberg"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Wennberg)</B> Wennberg, Murtola, Hess, Lindahl, J Chem Theory Comput,
-9, 3527 (2013).
-</P>
-</HTML>
+  <hr/>
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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-
-
-<HR>
-
-<H3>kspace_style command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>kspace_style style value 
-</PRE>
-<UL><LI>style = <I>none</I> or <I>ewald</I> or <I>ewald/disp</I> or <I>ewald/omp</I> or <I>pppm</I> or <I>pppm/cg</I> or <I>pppm/disp</I> or <I>pppm/tip4p</I> or <I>pppm/stagger</I> or <I>pppm/disp/tip4p</I> or <I>pppm/gpu</I> or <I>pppm/omp</I> or <I>pppm/cg/omp</I> or <I>pppm/tip4p/omp</I> or <I>msm</I> or <I>msm/cg</I> or <I>msm/omp</I> or <I>msm/cg/omp</I> 
-
-<PRE>  <I>none</I> value = none
-  <I>ewald</I> value = accuracy
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>kspace_style command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="kspace-style-command">
+<span id="index-0"></span><h1>kspace_style command<a class="headerlink" href="#kspace-style-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>kspace_style style value
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>none</em> or <em>ewald</em> or <em>ewald/disp</em> or <em>ewald/omp</em> or <em>pppm</em> or <em>pppm/cg</em> or <em>pppm/disp</em> or <em>pppm/tip4p</em> or <em>pppm/stagger</em> or <em>pppm/disp/tip4p</em> or <em>pppm/gpu</em> or <em>pppm/omp</em> or <em>pppm/cg/omp</em> or <em>pppm/tip4p/omp</em> or <em>msm</em> or <em>msm/cg</em> or <em>msm/omp</em> or <em>msm/cg/omp</em></li>
+</ul>
+<pre class="literal-block">
+<em>none</em> value = none
+  <em>ewald</em> value = accuracy
     accuracy = desired relative error in forces
-  <I>ewald/disp</I> value = accuracy
+  <em>ewald/disp</em> value = accuracy
     accuracy = desired relative error in forces
-  <I>ewald/omp</I> value = accuracy
+  <em>ewald/omp</em> value = accuracy
     accuracy = desired relative error in forces
-  <I>pppm</I> value = accuracy
+  <em>pppm</em> value = accuracy
     accuracy = desired relative error in forces
-  <I>pppm/cg</I> value = accuracy (smallq)
+  <em>pppm/cg</em> value = accuracy (smallq)
     accuracy = desired relative error in forces
     smallq = cutoff for charges to be considered (optional) (charge units)
-  <I>pppm/disp</I> value = accuracy
+  <em>pppm/disp</em> value = accuracy
     accuracy = desired relative error in forces
-  <I>pppm/tip4p</I> value = accuracy
+  <em>pppm/tip4p</em> value = accuracy
     accuracy = desired relative error in forces
-  <I>pppm/disp/tip4p</I> value = accuracy
+  <em>pppm/disp/tip4p</em> value = accuracy
     accuracy = desired relative error in forces
-  <I>pppm/gpu</I> value = accuracy
+  <em>pppm/gpu</em> value = accuracy
     accuracy = desired relative error in forces
-  <I>pppm/omp</I> value = accuracy
+  <em>pppm/omp</em> value = accuracy
     accuracy = desired relative error in forces
-  <I>pppm/cg/omp</I> value = accuracy
+  <em>pppm/cg/omp</em> value = accuracy
     accuracy = desired relative error in forces
-  <I>pppm/tip4p/omp</I> value = accuracy
+  <em>pppm/tip4p/omp</em> value = accuracy
     accuracy = desired relative error in forces
-  <I>pppm/stagger</I> value = accuracy
+  <em>pppm/stagger</em> value = accuracy
     accuracy = desired relative error in forces
-  <I>msm</I> value = accuracy
+  <em>msm</em> value = accuracy
     accuracy = desired relative error in forces
-  <I>msm/cg</I> value = accuracy (smallq)
+  <em>msm/cg</em> value = accuracy (smallq)
     accuracy = desired relative error in forces
     smallq = cutoff for charges to be considered (optional) (charge units)
-  <I>msm/omp</I> value = accuracy
+  <em>msm/omp</em> value = accuracy
     accuracy = desired relative error in forces
-  <I>msm/cg/omp</I> value = accuracy (smallq)
+  <em>msm/cg/omp</em> value = accuracy (smallq)
     accuracy = desired relative error in forces
-    smallq = cutoff for charges to be considered (optional) (charge units) 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>kspace_style pppm 1.0e-4
+    smallq = cutoff for charges to be considered (optional) (charge units)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>kspace_style pppm 1.0e-4
 kspace_style pppm/cg 1.0e-5 1.0e-6
 kspace style msm 1.0e-4
-kspace_style none 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a long-range solver for LAMMPS to use each timestep to compute
+kspace_style none
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a long-range solver for LAMMPS to use each timestep to compute
 long-range Coulombic interactions or long-range 1/r^6 interactions.
 Most of the long-range solvers perform their computation in K-space,
-hence the name of this command.
-</P>
-<P>When such a solver is used in conjunction with an appropriate pair
+hence the name of this command.</p>
+<p>When such a solver is used in conjunction with an appropriate pair
 style, the cutoff for Coulombic or 1/r^N interactions is effectively
 infinite.  If the Coulombic case, this means each charge in the system
 interacts with charges in an infinite array of periodic images of the
-simulation domain.
-</P>
-<P>Note that using a long-range solver requires use of a matching <A HREF = "pair.html">pair
-style</A> to perform consistent short-range pairwise
+simulation domain.</p>
+<p>Note that using a long-range solver requires use of a matching <code class="xref doc docutils literal"><span class="pre">pair</span> <span class="pre">style</span></code> to perform consistent short-range pairwise
 calculations.  This means that the name of the pair style contains a
-matching keyword to the name of the KSpace style, as in this table:
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR ALIGN="center"><TD >Pair style </TD><TD > KSpace style </TD></TR>
-<TR ALIGN="center"><TD >coul/long </TD><TD > ewald or pppm</TD></TR>
-<TR ALIGN="center"><TD >coul/msm </TD><TD > msm</TD></TR>
-<TR ALIGN="center"><TD >lj/long or buck/long </TD><TD > disp (for dispersion)</TD></TR>
-<TR ALIGN="center"><TD >tip4p/long </TD><TD > tip4p 
-</TD></TR></TABLE></DIV>
-
-<HR>
-
-<P>The <I>ewald</I> style performs a standard Ewald summation as described in
-any solid-state physics text.
-</P>
-<P>The <I>ewald/disp</I> style adds a long-range dispersion sum option for
+matching keyword to the name of the KSpace style, as in this table:</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="49%" />
+<col width="51%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>Pair style</td>
+<td>KSpace style</td>
+</tr>
+<tr class="row-even"><td>coul/long</td>
+<td>ewald or pppm</td>
+</tr>
+<tr class="row-odd"><td>coul/msm</td>
+<td>msm</td>
+</tr>
+<tr class="row-even"><td>lj/long or buck/long</td>
+<td>disp (for dispersion)</td>
+</tr>
+<tr class="row-odd"><td>tip4p/long</td>
+<td>tip4p</td>
+</tr>
+</tbody>
+</table>
+<hr class="docutils" />
+<p>The <em>ewald</em> style performs a standard Ewald summation as described in
+any solid-state physics text.</p>
+<p>The <em>ewald/disp</em> style adds a long-range dispersion sum option for
 1/r^6 potentials and is useful for simulation of interfaces
-<A HREF = "#Veld">(Veld)</A>.  It also performs standard Coulombic Ewald summations,
-but in a more efficient manner than the <I>ewald</I> style.  The 1/r^6
+<a class="reference internal" href="pair_lj_long.html#veld"><span>(Veld)</span></a>.  It also performs standard Coulombic Ewald summations,
+but in a more efficient manner than the <em>ewald</em> style.  The 1/r^6
 capability means that Lennard-Jones or Buckingham potentials can be
 used without a cutoff, i.e. they become full long-range potentials.
-The <I>ewald/disp</I> style can also be used with point-dipoles
-<A HREF = "#Toukmaji">(Toukmaji)</A> and is currently the only kspace solver in
-LAMMPS with this capability.
-</P>
-<HR>
-
-<P>The <I>pppm</I> style invokes a particle-particle particle-mesh solver
-<A HREF = "#Hockney">(Hockney)</A> which maps atom charge to a 3d mesh, uses 3d FFTs
-to solve Poisson's equation on the mesh, then interpolates electric
+The <em>ewald/disp</em> style can also be used with point-dipoles
+<a class="reference internal" href="pair_dipole.html#toukmaji"><span>(Toukmaji)</span></a> and is currently the only kspace solver in
+LAMMPS with this capability.</p>
+<hr class="docutils" />
+<p>The <em>pppm</em> style invokes a particle-particle particle-mesh solver
+<a class="reference internal" href="#hockney"><span>(Hockney)</span></a> which maps atom charge to a 3d mesh, uses 3d FFTs
+to solve Poisson&#8217;s equation on the mesh, then interpolates electric
 fields on the mesh points back to the atoms.  It is closely related to
-the particle-mesh Ewald technique (PME) <A HREF = "#Darden">(Darden)</A> used in
+the particle-mesh Ewald technique (PME) <a class="reference internal" href="#darden"><span>(Darden)</span></a> used in
 AMBER and CHARMM.  The cost of traditional Ewald summation scales as
 N^(3/2) where N is the number of atoms in the system.  The PPPM solver
 scales as Nlog(N) due to the FFTs, so it is almost always a faster
-choice <A HREF = "#Pollock">(Pollock)</A>.
-</P>
-<P>The <I>pppm/cg</I> style is identical to the <I>pppm</I> style except that it
+choice <a class="reference internal" href="#pollock"><span>(Pollock)</span></a>.</p>
+<p>The <em>pppm/cg</em> style is identical to the <em>pppm</em> style except that it
 has an optimization for systems where most particles are uncharged.
-Similarly the <I>msm/cg</I> style implements the same optimization for <I>msm</I>.
-The optional <I>smallq</I> argument defines the cutoff for the absolute
+Similarly the <em>msm/cg</em> style implements the same optimization for <em>msm</em>.
+The optional <em>smallq</em> argument defines the cutoff for the absolute
 charge value which determines whether a particle is considered charged
-or not.  Its default value is 1.0e-5.
-</P>
-<P>The <I>pppm/tip4p</I> style is identical to the <I>pppm</I> style except that it
+or not.  Its default value is 1.0e-5.</p>
+<p>The <em>pppm/tip4p</em> style is identical to the <em>pppm</em> style except that it
 adds a charge at the massless 4th site in each TIP4P water molecule.
-It should be used with <A HREF = "pair_style.html">pair styles</A> with a
-<I>tip4p/long</I> in their style name.
-</P>
-<P>The <I>pppm/stagger</I> style performs calculations using two different
+It should be used with <a class="reference internal" href="pair_style.html"><em>pair styles</em></a> with a
+<em>tip4p/long</em> in their style name.</p>
+<p>The <em>pppm/stagger</em> style performs calculations using two different
 meshes, one shifted slightly with respect to the other.  This can
 reduce force aliasing errors and increase the accuracy of the method
 for a given mesh size.  Or a coarser mesh can be used for the same
 target accuracy, which saves CPU time.  However, there is a trade-off
 since FFTs on two meshes are now performed which increases the
-compuation required.  See <A HREF = "#Cerutti">(Cerutti)</A>, <A HREF = "#Neelov">(Neelov)</A>,
-and <A HREF = "#Hockney">(Hockney)</A> for details of the method.
-</P>
-<P>For high relative accuracy, using staggered PPPM allows the mesh size
+compuation required.  See <a class="reference internal" href="#cerutti"><span>(Cerutti)</span></a>, <a class="reference internal" href="#neelov"><span>(Neelov)</span></a>,
+and <a class="reference internal" href="#hockney"><span>(Hockney)</span></a> for details of the method.</p>
+<p>For high relative accuracy, using staggered PPPM allows the mesh size
 to be reduced by a factor of 2 in each dimension as compared to
 regular PPPM (for the same target accuracy).  This can give up to a 4x
 speedup in the KSpace time (8x less mesh points, 2x more expensive).
@@ -147,88 +269,80 @@ However, for low relative accuracy, the staggered PPPM mesh size may
 be essentially the same as for regular PPPM, which means the method
 will be up to 2x slower in the KSpace time (simply 2x more expensive).
 For more details and timings, see
-<A HREF = "Section_accelerate.html">Section_accelerate</A>.
-</P>
-<P>IMPORTANT NOTE: Using <I>pppm/stagger</I> may not give the same increase in
+<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Using <em>pppm/stagger</em> may not give the same increase in
 the accuracy of energy and pressure as it does in forces, so some
 caution must be used if energy and/or pressure are quantities of
-interest, such as when using a barostat.
-</P>
-<HR>
-
-<P>The <I>pppm/disp</I> and <I>pppm/disp/tip4p</I> styles add a mesh-based long-range
-dispersion sum option for 1/r^6 potentials <A HREF = "#Isele-Holder">(Isele-Holder)</A>,
-similar to the <I>ewald/disp</I> style. The 1/r^6 capability means
+interest, such as when using a barostat.</p>
+</div>
+<hr class="docutils" />
+<p>The <em>pppm/disp</em> and <em>pppm/disp/tip4p</em> styles add a mesh-based long-range
+dispersion sum option for 1/r^6 potentials <a class="reference internal" href="#isele-holder"><span>(Isele-Holder)</span></a>,
+similar to the <em>ewald/disp</em> style. The 1/r^6 capability means
 that Lennard-Jones or Buckingham potentials can be used without a cutoff,
-i.e. they become full long-range potentials.
-</P>
-<P>For these styles, you will possibly want to adjust the default choice of
-parameters by using the <A HREF = "kspace_modify.html">kspace_modify</A> command.
+i.e. they become full long-range potentials.</p>
+<p>For these styles, you will possibly want to adjust the default choice of
+parameters by using the <a class="reference internal" href="kspace_modify.html"><em>kspace_modify</em></a> command.
 This can be done by either choosing the Ewald and grid parameters, or
 by specifying separate accuracies for the real and kspace
 calculations. When not making any settings, the simulation will stop with
 an error message. Further information on the influence of the parameters
-and how to choose them is described in <A HREF = "#Isele-Holder">(Isele-Holder)</A>,
-<A HREF = "#Isele-Holder2">(Isele-Holder2)</A> and the
-<A HREF = "Section_howto.html#howto_24">How-To</A> discussion.
-</P>
-<HR>
-
-<P>IMPORTANT NOTE: All of the PPPM styles can be used with
+and how to choose them is described in <a class="reference internal" href="#isele-holder"><span>(Isele-Holder)</span></a>,
+<a class="reference internal" href="#isele-holder2"><span>(Isele-Holder2)</span></a> and the
+<a class="reference internal" href="Section_howto.html#howto-24"><span>How-To</span></a> discussion.</p>
+<hr class="docutils" />
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">All of the PPPM styles can be used with
 single-precision FFTs by using the compiler switch -DFFT_SINGLE for
 the FFT_INC setting in your lo-level Makefile.  This setting also
 changes some of the PPPM operations (e.g. mapping charge to mesh and
 interpolating electric fields to particles) to be performed in single
 precision.  This option can speed-up long-range calulations,
 particularly in parallel or on GPUs.  The use of the -DFFT_SINGLE flag
-is discussed in <A HREF = "Section_start.html#start_2_4">this section</A> of the
-manual. MSM does not currently support the -DFFT_SINGLE compiler switch.
-</P>
-<HR>
-
-<P>The <I>msm</I> style invokes a multi-level summation method MSM solver,
-<A HREF = "#Hardy">(Hardy)</A> or <A HREF = "#Hardy2">(Hardy2)</A>, which maps atom charge to a 3d
+is discussed in <a class="reference internal" href="Section_start.html#start-2-4"><span>this section</span></a> of the
+manual. MSM does not currently support the -DFFT_SINGLE compiler switch.</p>
+</div>
+<hr class="docutils" />
+<p>The <em>msm</em> style invokes a multi-level summation method MSM solver,
+<a class="reference internal" href="#hardy"><span>(Hardy)</span></a> or <a class="reference internal" href="#hardy2"><span>(Hardy2)</span></a>, which maps atom charge to a 3d
 mesh, and uses a multi-level hierarchy of coarser and coarser meshes
 on which direct coulomb solves are done.  This method does not use
 FFTs and scales as N. It may therefore be faster than the other
 K-space solvers for relatively large problems when running on large
-core counts. MSM can also be used for non-periodic boundary conditions and 
-for mixed periodic and non-periodic boundaries.
-</P>
-<P>MSM is most competitive versus Ewald and PPPM when only relatively 
-low accuracy forces, about 1e-4 relative error or less accurate, 
-are needed. Note that use of a larger coulomb cutoff (i.e. 15 
-angstroms instead of 10 angstroms) provides better MSM accuracy for 
-both the real space and grid computed forces.
-</P>
-<P>Currently calculation of the full pressure tensor in MSM is expensive.
-Using the <A HREF = "kspace_modify.html">kspace_modify</A> <I>pressure/scalar yes</I>
+core counts. MSM can also be used for non-periodic boundary conditions and
+for mixed periodic and non-periodic boundaries.</p>
+<p>MSM is most competitive versus Ewald and PPPM when only relatively
+low accuracy forces, about 1e-4 relative error or less accurate,
+are needed. Note that use of a larger coulomb cutoff (i.e. 15
+angstroms instead of 10 angstroms) provides better MSM accuracy for
+both the real space and grid computed forces.</p>
+<p>Currently calculation of the full pressure tensor in MSM is expensive.
+Using the <a class="reference internal" href="kspace_modify.html"><em>kspace_modify</em></a> <em>pressure/scalar yes</em>
 command provides a less expensive way to compute the scalar pressure
 (Pxx + Pyy + Pzz)/3.0. The scalar pressure can be used, for example,
 to run an isotropic barostat. If the full pressure tensor is needed,
 then calculating the pressure at every timestep or using a fixed
-pressure simulation with MSM will cause the code to run slower.
-</P>
-<HR>
-
-<P>The specified <I>accuracy</I> determines the relative RMS error in per-atom
+pressure simulation with MSM will cause the code to run slower.</p>
+<hr class="docutils" />
+<p>The specified <em>accuracy</em> determines the relative RMS error in per-atom
 forces calculated by the long-range solver.  It is set as a
 dimensionless number, relative to the force that two unit point
 charges (e.g. 2 monovalent ions) exert on each other at a distance of
 1 Angstrom.  This reference value was chosen as representative of the
 magnitude of electrostatic forces in atomic systems.  Thus an accuracy
 value of 1.0e-4 means that the RMS error will be a factor of 10000
-smaller than the reference force.
-</P>
-<P>The accuracy setting is used in conjunction with the pairwise cutoff
-to determine the number of K-space vectors for style <I>ewald</I> or the
-grid size for style <I>pppm</I> or <I>msm</I>. 
-</P>
-<P>Note that style <I>pppm</I> only computes the grid size at the beginning of
+smaller than the reference force.</p>
+<p>The accuracy setting is used in conjunction with the pairwise cutoff
+to determine the number of K-space vectors for style <em>ewald</em> or the
+grid size for style <em>pppm</em> or <em>msm</em>.</p>
+<p>Note that style <em>pppm</em> only computes the grid size at the beginning of
 a simulation, so if the length or triclinic tilt of the simulation
 cell increases dramatically during the course of the simulation, the
 accuracy of the simulation may degrade.  Likewise, if the
-<A HREF = "kspace_modify.html">kspace_modify slab</A> option is used with
+<a class="reference internal" href="kspace_modify.html"><em>kspace_modify slab</em></a> option is used with
 shrink-wrap boundaries in the z-dimension, and the box size changes
 dramatically in z.  For example, for a triclinic system with all three
 tilt factors set to the maximum limit, the PPPM grid should be
@@ -237,158 +351,162 @@ z direction as compared to the same system using a cubic orthogonal
 simulation cell. One way to ensure the accuracy requirement is being
 met is to run a short simulation at the maximum expected tilt or
 length, note the required grid size, and then use the
-<A HREF = "kspace_modify.html">kspace_modify</A> <I>mesh</I> command to manually set the
-PPPM grid size to this value.
-</P>
-<P>RMS force errors in real space for <I>ewald</I> and <I>pppm</I> are estimated
-using equation 18 of <A HREF = "#Kolafa">(Kolafa)</A>, which is also referenced as
-equation 9 of <A HREF = "#Petersen">(Petersen)</A>. RMS force errors in K-space for
-<I>ewald</I> are estimated using equation 11 of <A HREF = "#Petersen">(Petersen)</A>,
-which is similar to equation 32 of <A HREF = "#Kolafa">(Kolafa)</A>. RMS force
-errors in K-space for <I>pppm</I> are estimated using equation 38 of
-<A HREF = "#Deserno">(Deserno)</A>. RMS force errors for <I>msm</I> are estimated 
-using ideas from chapter 3 of <A HREF = "#Hardy">(Hardy)</A>, with equation 3.197
-of particular note. When using <I>msm</I> with non-periodic boundary 
+<a class="reference internal" href="kspace_modify.html"><em>kspace_modify</em></a> <em>mesh</em> command to manually set the
+PPPM grid size to this value.</p>
+<p>RMS force errors in real space for <em>ewald</em> and <em>pppm</em> are estimated
+using equation 18 of <a class="reference internal" href="#kolafa"><span>(Kolafa)</span></a>, which is also referenced as
+equation 9 of <a class="reference internal" href="#petersen"><span>(Petersen)</span></a>. RMS force errors in K-space for
+<em>ewald</em> are estimated using equation 11 of <a class="reference internal" href="#petersen"><span>(Petersen)</span></a>,
+which is similar to equation 32 of <a class="reference internal" href="#kolafa"><span>(Kolafa)</span></a>. RMS force
+errors in K-space for <em>pppm</em> are estimated using equation 38 of
+<a class="reference internal" href="#deserno"><span>(Deserno)</span></a>. RMS force errors for <em>msm</em> are estimated
+using ideas from chapter 3 of <a class="reference internal" href="#hardy"><span>(Hardy)</span></a>, with equation 3.197
+of particular note. When using <em>msm</em> with non-periodic boundary
 conditions, it is expected that the error estimation will be too
-pessimistic. RMS force errors for dipoles when using <I>ewald/disp</I>
-are estimated using equations 33 and 46 of <A HREF = "#Wang">(Wang)</A>.
-</P>
-<P>See the <A HREF = "kspace_modify.html">kspace_modify</A> command for additional
-options of the K-space solvers that can be set, including a <I>force</I>
+pessimistic. RMS force errors for dipoles when using <em>ewald/disp</em>
+are estimated using equations 33 and 46 of <a class="reference internal" href="pair_polymorphic.html#wang"><span>(Wang)</span></a>.</p>
+<p>See the <a class="reference internal" href="kspace_modify.html"><em>kspace_modify</em></a> command for additional
+options of the K-space solvers that can be set, including a <em>force</em>
 option for setting an absoulte RMS error in forces, as opposed to a
-relative RMS error.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+relative RMS error.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>More specifically, the <I>pppm/gpu</I> style performs charge assignment and
+issues.</p>
+<p>More specifically, the <em>pppm/gpu</em> style performs charge assignment and
 force interpolation calculations on the GPU.  These processes are
 performed either in single or double precision, depending on whether
 the -DFFT_SINGLE setting was specified in your lo-level Makefile, as
 discussed above.  The FFTs themselves are still calculated on the CPU.
-If <I>pppm/gpu</I> is used with a GPU-enabled pair style, part of the PPPM
+If <em>pppm/gpu</em> is used with a GPU-enabled pair style, part of the PPPM
 calculation can be performed concurrently on the GPU while other
 calculations for non-bonded and bonded force calculation are performed
-on the CPU.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+on the CPU.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP, and OPT packages respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>Note that the long-range electrostatic solvers in LAMMPS assume conducting
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>Note that the long-range electrostatic solvers in LAMMPS assume conducting
 metal (tinfoil) boundary conditions for both charge and dipole
-interactions. Vacuum boundary conditions are not currently supported.
-</P>
-<P>The <I>ewald/disp</I>, <I>ewald</I>, <I>pppm</I>, and <I>msm</I> styles support 
+interactions. Vacuum boundary conditions are not currently supported.</p>
+<p>The <em>ewald/disp</em>, <em>ewald</em>, <em>pppm</em>, and <em>msm</em> styles support
 non-orthogonal (triclinic symmetry) simulation boxes. However, triclinic
-simulation cells may not yet be supported by suffix versions of these 
-styles (such as <I>pppm/cuda</I>). 
-</P>
-<P>All of the kspace styles are part of the KSPACE package.  They are
-only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.  Note that
-the KSPACE package is installed by default.
-</P>
-<P>For MSM, a simulation must be 3d and one can use any combination of 
-periodic, non-periodic, or shrink-wrapped boundaries (specified using 
-the <A HREF = "boundary.html">boundary</A> command). 
-</P>
-<P>For Ewald and PPPM, a simulation must be 3d and periodic in all dimensions.  
-The only exception is if the slab option is set with <A HREF = "kspace_modify.html">kspace_modify</A>, 
-in which case the xy dimensions must be periodic and the z dimension must be 
-non-periodic.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "kspace_modify.html">kspace_modify</A>, <A HREF = "pair_lj.html">pair_style
-lj/cut/coul/long</A>, <A HREF = "pair_charmm.html">pair_style
-lj/charmm/coul/long</A>, <A HREF = "pair_lj_long.html">pair_style
-lj/long/coul/long</A>, <A HREF = "pair_buck.html">pair_style buck/coul/long</A>
-</P>
-<P><B>Default:</B>
-</P>
-<PRE>kspace_style none 
-</PRE>
-<HR>
-
-<A NAME = "Darden"></A>
-
-<P><B>(Darden)</B> Darden, York, Pedersen, J Chem Phys, 98, 10089 (1993).
-</P>
-<A NAME = "Deserno"></A>
-
-<P><B>(Deserno)</B> Deserno and Holm, J Chem Phys, 109, 7694 (1998).
-</P>
-<A NAME = "Hockney"></A>
-
-<P><B>(Hockney)</B> Hockney and Eastwood, Computer Simulation Using Particles,
-Adam Hilger, NY (1989).
-</P>
-<A NAME = "Kolafa"></A>
-
-<P><B>(Kolafa)</B> Kolafa and Perram, Molecular Simualtion, 9, 351 (1992).
-</P>
-<A NAME = "Petersen"></A>
-
-<P><B>(Petersen)</B> Petersen, J Chem Phys, 103, 3668 (1995).
-</P>
-<A NAME = "Wang"></A>
-
-<P><B>(Wang)</B> Wang and Holm, J Chem Phys, 115, 6277 (2001).
-</P>
-<A NAME = "Pollock"></A>
-
-<P><B>(Pollock)</B> Pollock and Glosli, Comp Phys Comm, 95, 93 (1996).
-</P>
-<A NAME = "Cerutti"></A>
-
-<P><B>(Cerutti)</B> Cerutti, Duke, Darden, Lybrand, Journal of Chemical Theory
-and Computation 5, 2322 (2009)
-</P>
-<A NAME = "Neelov"></A>
-
-<P><B>(Neelov)</B> Neelov, Holm, J Chem Phys 132, 234103 (2010)
-</P>
-<A NAME = "Veld"></A>
-
-<P><B>(Veld)</B> In 't Veld, Ismail, Grest, J Chem Phys, 127, 144711 (2007).
-</P>
-<A NAME = "Toukmaji"></A>
-
-<P><B>(Toukmaji)</B> Toukmaji, Sagui, Board, and Darden, J Chem Phys, 113,
-10913 (2000).
-</P>
-<A NAME = "Isele-Holder"></A>
-
-<P><B>(Isele-Holder)</B> Isele-Holder, Mitchell, Ismail, J Chem Phys, 137, 174107 (2012). 
-</P>
-<A NAME = "Isele-Holder2"></A>
-
-<P><B>(Isele-Holder2)</B> Isele-Holder, Mitchell, Hammond, Kohlmeyer, Ismail, J Chem Theory
-Comput 9, 5412 (2013).
-</P>
-<A NAME = "Hardy"></A>
-
-<P><B>(Hardy)</B> David Hardy thesis: Multilevel Summation for the Fast
+simulation cells may not yet be supported by suffix versions of these
+styles (such as <em>pppm/cuda</em>).</p>
+<p>All of the kspace styles are part of the KSPACE package.  They are
+only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.  Note that
+the KSPACE package is installed by default.</p>
+<p>For MSM, a simulation must be 3d and one can use any combination of
+periodic, non-periodic, or shrink-wrapped boundaries (specified using
+the <a class="reference internal" href="boundary.html"><em>boundary</em></a> command).</p>
+<p>For Ewald and PPPM, a simulation must be 3d and periodic in all dimensions.
+The only exception is if the slab option is set with <a class="reference internal" href="kspace_modify.html"><em>kspace_modify</em></a>,
+in which case the xy dimensions must be periodic and the z dimension must be
+non-periodic.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="kspace_modify.html"><em>kspace_modify</em></a>, <a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/coul/long</em></a>, <a class="reference internal" href="pair_charmm.html"><em>pair_style lj/charmm/coul/long</em></a>, <a class="reference internal" href="pair_lj_long.html"><em>pair_style lj/long/coul/long</em></a>, <a class="reference internal" href="pair_buck.html"><em>pair_style buck/coul/long</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>kspace_style none
+</pre></div>
+</div>
+<hr class="docutils" />
+<p id="darden"><strong>(Darden)</strong> Darden, York, Pedersen, J Chem Phys, 98, 10089 (1993).</p>
+<p id="deserno"><strong>(Deserno)</strong> Deserno and Holm, J Chem Phys, 109, 7694 (1998).</p>
+<p id="hockney"><strong>(Hockney)</strong> Hockney and Eastwood, Computer Simulation Using Particles,
+Adam Hilger, NY (1989).</p>
+<p id="kolafa"><strong>(Kolafa)</strong> Kolafa and Perram, Molecular Simualtion, 9, 351 (1992).</p>
+<p id="petersen"><strong>(Petersen)</strong> Petersen, J Chem Phys, 103, 3668 (1995).</p>
+<p id="wang"><strong>(Wang)</strong> Wang and Holm, J Chem Phys, 115, 6277 (2001).</p>
+<p id="pollock"><strong>(Pollock)</strong> Pollock and Glosli, Comp Phys Comm, 95, 93 (1996).</p>
+<p id="cerutti"><strong>(Cerutti)</strong> Cerutti, Duke, Darden, Lybrand, Journal of Chemical Theory
+and Computation 5, 2322 (2009)</p>
+<p id="neelov"><strong>(Neelov)</strong> Neelov, Holm, J Chem Phys 132, 234103 (2010)</p>
+<p id="veld"><strong>(Veld)</strong> In &#8216;t Veld, Ismail, Grest, J Chem Phys, 127, 144711 (2007).</p>
+<p id="toukmaji"><strong>(Toukmaji)</strong> Toukmaji, Sagui, Board, and Darden, J Chem Phys, 113,
+10913 (2000).</p>
+<p id="isele-holder"><strong>(Isele-Holder)</strong> Isele-Holder, Mitchell, Ismail, J Chem Phys, 137, 174107 (2012).</p>
+<p id="isele-holder2"><strong>(Isele-Holder2)</strong> Isele-Holder, Mitchell, Hammond, Kohlmeyer, Ismail, J Chem Theory
+Comput 9, 5412 (2013).</p>
+<p id="hardy"><strong>(Hardy)</strong> David Hardy thesis: Multilevel Summation for the Fast
 Evaluation of Forces for the Simulation of Biomolecules, University of
-Illinois at Urbana-Champaign, (2006).
-</P>
-<A NAME = "Hardy2"></A>
+Illinois at Urbana-Champaign, (2006).</p>
+<p id="hardy2"><strong>(Hardy)</strong> Hardy, Stone, Schulten, Parallel Computing 35 (2009)
+164-177.</p>
+</div>
+</div>
 
-<P><B>(Hardy)</B> Hardy, Stone, Schulten, Parallel Computing 35 (2009)
-164-177.
-</P>
-</HTML>
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index 70030e6d3c..7eb98c7555 100644
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-</CENTER>
 
 
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
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+      </div>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>label command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>label ID 
-</PRE>
-<UL><LI>ID = string used as label name 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>label xyz
-label loop 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Label this line of the input script with the chosen ID.  Unless a jump
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>label command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="label-command">
+<span id="index-0"></span><h1>label command<a class="headerlink" href="#label-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>label ID
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID = string used as label name</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>label xyz
+label loop
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Label this line of the input script with the chosen ID.  Unless a jump
 command was used previously, this does nothing.  But if a
-<A HREF = "jump.html">jump</A> command was used with a label argument to begin
+<a class="reference internal" href="jump.html"><em>jump</em></a> command was used with a label argument to begin
 invoking this script file, then all command lines in the script prior
 to this line will be ignored.  I.e. execution of the script will begin
 at this line.  This is useful for looping over a section of the input
-script as discussed in the <A HREF = "jump.html">jump</A> command.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+script as discussed in the <a class="reference internal" href="jump.html"><em>jump</em></a> command.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+<p><strong>Related commands:</strong> none</p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
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diff --git a/doc/lattice.html b/doc/lattice.html
index 2e75e2157d..22bfda2176 100644
--- a/doc/lattice.html
+++ b/doc/lattice.html
@@ -1,267 +1,434 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>lattice command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>lattice style scale keyword values ... 
-</PRE>
-<UL><LI>style = <I>none</I> or <I>sc</I> or <I>bcc</I> or <I>fcc</I> or <I>hcp</I> or <I>diamond</I> or         <I>sq</I> or <I>sq2</I> or <I>hex</I> or <I>custom</I> 
-
-<LI>scale = scale factor between lattice and simulation box 
-
-<PRE>  scale = reduced density rho* (for LJ units)
-  scale = lattice constant in distance units (for all other units) 
-</PRE>
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>origin</I> or <I>orient</I> or <I>spacing</I> or <I>a1</I> or <I>a2</I> or <I>a3</I> or <I>basis</I> 
-
-<PRE>  <I>origin</I> values = x y z
-    x,y,z = fractions of a unit cell (0 <= x,y,z < 1)
-  <I>orient</I> values = dim i j k
-    dim = <I>x</I> or <I>y</I> or <I>z</I>
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>lattice command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="lattice-command">
+<span id="index-0"></span><h1>lattice command<a class="headerlink" href="#lattice-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>lattice style scale keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>none</em> or <em>sc</em> or <em>bcc</em> or <em>fcc</em> or <em>hcp</em> or <em>diamond</em> or         <em>sq</em> or <em>sq2</em> or <em>hex</em> or <em>custom</em></li>
+<li>scale = scale factor between lattice and simulation box</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>scale = reduced density rho* (for LJ units)
+  scale = lattice constant in distance units (for all other units)
+</pre></div>
+</div>
+<ul class="simple">
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>origin</em> or <em>orient</em> or <em>spacing</em> or <em>a1</em> or <em>a2</em> or <em>a3</em> or <em>basis</em></li>
+</ul>
+<pre class="literal-block">
+<em>origin</em> values = x y z
+    x,y,z = fractions of a unit cell (0 &lt;= x,y,z &lt; 1)
+  <em>orient</em> values = dim i j k
+    dim = <em>x</em> or <em>y</em> or <em>z</em>
     i,j,k = integer lattice directions
-  <I>spacing</I> values = dx dy dz
+  <em>spacing</em> values = dx dy dz
     dx,dy,dz = lattice spacings in the x,y,z box directions
-  <I>a1</I>,<I>a2</I>,<I>a3</I> values = x y z
+  <em>a1</em>,*a2*,*a3* values = x y z
     x,y,z = primitive vector components that define unit cell
-  <I>basis</I> values = x y z
-    x,y,z = fractional coords of a basis atom (0 <= x,y,z < 1) 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>lattice fcc 3.52
+  <em>basis</em> values = x y z
+    x,y,z = fractional coords of a basis atom (0 &lt;= x,y,z &lt; 1)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>lattice fcc 3.52
 lattice hex 0.85
 lattice sq 0.8 origin 0.0 0.5 0.0 orient x 1 1 0 orient y -1 1 0
-lattice custom 3.52 a1 1.0 0.0 0.0 a2 0.5 1.0 0.0 a3 0.0 0.0 0.5 &
+lattice custom 3.52 a1 1.0 0.0 0.0 a2 0.5 1.0 0.0 a3 0.0 0.0 0.5 &amp;
                     basis 0.0 0.0 0.0 basis 0.5 0.5 0.5
-lattice none 2.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a lattice for use by other commands.  In LAMMPS, a lattice is
+lattice none 2.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a lattice for use by other commands.  In LAMMPS, a lattice is
 simply a set of points in space, determined by a unit cell with basis
 atoms, that is replicated infinitely in all dimensions.  The arguments
 of the lattice command can be used to define a wide variety of
-crystallographic lattices.
-</P>
-<P>A lattice is used by LAMMPS in two ways.  First, the
-<A HREF = "create_atoms.html">create_atoms</A> command creates atoms on the lattice
+crystallographic lattices.</p>
+<p>A lattice is used by LAMMPS in two ways.  First, the
+<a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command creates atoms on the lattice
 points inside the simulation box.  Note that the
-<A HREF = "create_atoms.html">create_atoms</A> command allows different atom types
+<a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command allows different atom types
 to be assigned to different basis atoms of the lattice.  Second, the
 lattice spacing in the x,y,z dimensions implied by the lattice, can be
 used by other commands as distance units
-(e.g. <A HREF = "create_box.html">create_box</A>, <A HREF = "region.html">region</A> and
-<A HREF = "velocity.html">velocity</A>), which are often convenient to use when the
-underlying problem geometry is atoms on a lattice.
-</P>
-<P>The lattice style must be consistent with the dimension of the
-simulation - see the <A HREF = "dimension.html">dimension</A> command.  Styles <I>sc</I>
-or <I>bcc</I> or <I>fcc</I> or <I>hcp</I> or <I>diamond</I> are for 3d problems.  Styles
-<I>sq</I> or <I>sq2</I> or <I>hex</I> are for 2d problems.  Style <I>custom</I> can be
-used for either 2d or 3d problems.
-</P>
-<P>A lattice consists of a unit cell, a set of basis atoms within that
+(e.g. <a class="reference internal" href="create_box.html"><em>create_box</em></a>, <a class="reference internal" href="region.html"><em>region</em></a> and
+<a class="reference internal" href="velocity.html"><em>velocity</em></a>), which are often convenient to use when the
+underlying problem geometry is atoms on a lattice.</p>
+<p>The lattice style must be consistent with the dimension of the
+simulation - see the <a class="reference internal" href="dimension.html"><em>dimension</em></a> command.  Styles <em>sc</em>
+or <em>bcc</em> or <em>fcc</em> or <em>hcp</em> or <em>diamond</em> are for 3d problems.  Styles
+<em>sq</em> or <em>sq2</em> or <em>hex</em> are for 2d problems.  Style <em>custom</em> can be
+used for either 2d or 3d problems.</p>
+<p>A lattice consists of a unit cell, a set of basis atoms within that
 cell, and a set of transformation parameters (scale, origin, orient)
 that map the unit cell into the simulation box.  The vectors a1,a2,a3
 are the edge vectors of the unit cell.  This is the nomenclature for
-"primitive" vectors in solid-state crystallography, but in LAMMPS the
-unit cell they determine does not have to be a "primitive cell" of
-minimum volume.
-</P>
-<P>Note that the lattice command can be used multiple times in an input
+&#8220;primitive&#8221; vectors in solid-state crystallography, but in LAMMPS the
+unit cell they determine does not have to be a &#8220;primitive cell&#8221; of
+minimum volume.</p>
+<p>Note that the lattice command can be used multiple times in an input
 script.  Each time it is invoked, the lattice attributes are
 re-defined and are used for all subsequent commands (that use lattice
 attributes).  For example, a sequence of lattice,
-<A HREF = "region.html">region</A>, and <A HREF = "create_atoms.html">create_atoms</A> commands
+<a class="reference internal" href="region.html"><em>region</em></a>, and <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> commands
 can be repeated multiple times to build a poly-crystalline model with
 different geometric regions populated with atoms in different lattice
-orientations.
-</P>
-<HR>
-
-<P>A lattice of style <I>none</I> does not define a unit cell and basis set,
-so it cannot be used with the <A HREF = "create_atoms.html">create_atoms</A>
+orientations.</p>
+<hr class="docutils" />
+<p>A lattice of style <em>none</em> does not define a unit cell and basis set,
+so it cannot be used with the <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>
 command.  However it does define a lattice spacing via the specified
 scale parameter.  As explained above the lattice spacings in x,y,z can
 be used by other commands as distance units.  No additional
-keyword/value pairs can be specified for the <I>none</I> style.  By
-default, a "lattice none 1.0" is defined, which means the lattice
+keyword/value pairs can be specified for the <em>none</em> style.  By
+default, a &#8220;lattice none 1.0&#8221; is defined, which means the lattice
 spacing is the same as one distance unit, as defined by the
-<A HREF = "units.html">units</A> command.
-</P>
-<P>Lattices of style <I>sc</I>, <I>fcc</I>, <I>bcc</I>, and <I>diamond</I> are 3d lattices
+<a class="reference internal" href="units.html"><em>units</em></a> command.</p>
+<p>Lattices of style <em>sc</em>, <em>fcc</em>, <em>bcc</em>, and <em>diamond</em> are 3d lattices
 that define a cubic unit cell with edge length = 1.0.  This means a1 =
-1 0 0, a2 = 0 1 0, and a3 = 0 0 1.  Style <I>hcp</I> has a1 = 1 0 0, a2 = 0
+1 0 0, a2 = 0 1 0, and a3 = 0 0 1.  Style <em>hcp</em> has a1 = 1 0 0, a2 = 0
 sqrt(3) 0, and a3 = 0 0 sqrt(8/3).  The placement of the basis atoms
 within the unit cell are described in any solid-state physics text.  A
-<I>sc</I> lattice has 1 basis atom at the lower-left-bottom corner of the
-cube.  A <I>bcc</I> lattice has 2 basis atoms, one at the corner and one at
-the center of the cube.  A <I>fcc</I> lattice has 4 basis atoms, one at the
-corner and 3 at the cube face centers.  A <I>hcp</I> lattice has 4 basis
-atoms, two in the z = 0 plane and 2 in the z = 0.5 plane.  A <I>diamond</I>
-lattice has 8 basis atoms.
-</P>
-<P>Lattices of style <I>sq</I> and <I>sq2</I> are 2d lattices that define a square
+<em>sc</em> lattice has 1 basis atom at the lower-left-bottom corner of the
+cube.  A <em>bcc</em> lattice has 2 basis atoms, one at the corner and one at
+the center of the cube.  A <em>fcc</em> lattice has 4 basis atoms, one at the
+corner and 3 at the cube face centers.  A <em>hcp</em> lattice has 4 basis
+atoms, two in the z = 0 plane and 2 in the z = 0.5 plane.  A <em>diamond</em>
+lattice has 8 basis atoms.</p>
+<p>Lattices of style <em>sq</em> and <em>sq2</em> are 2d lattices that define a square
 unit cell with edge length = 1.0.  This means a1 = 1 0 0 and a2 = 0 1
-0.  A <I>sq</I> lattice has 1 basis atom at the lower-left corner of the
-square.  A <I>sq2</I> lattice has 2 basis atoms, one at the corner and one
-at the center of the square.  A <I>hex</I> style is also a 2d lattice, but
+0.  A <em>sq</em> lattice has 1 basis atom at the lower-left corner of the
+square.  A <em>sq2</em> lattice has 2 basis atoms, one at the corner and one
+at the center of the square.  A <em>hex</em> style is also a 2d lattice, but
 the unit cell is rectangular, with a1 = 1 0 0 and a2 = 0 sqrt(3) 0.
 It has 2 basis atoms, one at the corner and one at the center of the
-rectangle.
-</P>
-<P>A lattice of style <I>custom</I> allows you to specify a1, a2, a3, and a
+rectangle.</p>
+<p>A lattice of style <em>custom</em> allows you to specify a1, a2, a3, and a
 list of basis atoms to put in the unit cell.  By default, a1 and a2
 and a3 are 3 orthogonal unit vectors (edges of a unit cube).  But you
 can specify them to be of any length and non-orthogonal to each other,
-so that they describe a tilted parallelepiped.  Via the <I>basis</I>
+so that they describe a tilted parallelepiped.  Via the <em>basis</em>
 keyword you add atoms, one at a time, to the unit cell.  Its arguments
-are fractional coordinates (0.0 <= x,y,z < 1.0).  The position vector
+are fractional coordinates (0.0 &lt;= x,y,z &lt; 1.0).  The position vector
 x of a basis atom within the unit cell is thus a linear combination of
-the the unit cell's 3 edge vectors, i.e. x = bx a1 + by a2 + bz a3,
-where bx,by,bz are the 3 values specified for the <I>basis</I> keyword.
-</P>
-<HR>
-
-<P>This sub-section discusses the arguments that determine how the
+the the unit cell&#8217;s 3 edge vectors, i.e. x = bx a1 + by a2 + bz a3,
+where bx,by,bz are the 3 values specified for the <em>basis</em> keyword.</p>
+<hr class="docutils" />
+<p>This sub-section discusses the arguments that determine how the
 idealized unit cell is transformed into a lattice of points within the
-simulation box.
-</P>
-<P>The <I>scale</I> argument determines how the size of the unit cell will be
+simulation box.</p>
+<p>The <em>scale</em> argument determines how the size of the unit cell will be
 scaled when mapping it into the simulation box.  I.e. it determines a
 multiplicative factor to apply to the unit cell, to convert it to a
 lattice of the desired size and distance units in the simulation box.
-The meaning of the <I>scale</I> argument depends on the <A HREF = "units.html">units</A>
-being used in your simulation.
-</P>
-<P>For all unit styles except <I>lj</I>, the scale argument is specified in
-the distance units defined by the unit style.  For example, in <I>real</I>
-or <I>metal</I> units, if the unit cell is a unit cube with edge length
+The meaning of the <em>scale</em> argument depends on the <a class="reference internal" href="units.html"><em>units</em></a>
+being used in your simulation.</p>
+<p>For all unit styles except <em>lj</em>, the scale argument is specified in
+the distance units defined by the unit style.  For example, in <em>real</em>
+or <em>metal</em> units, if the unit cell is a unit cube with edge length
 1.0, specifying scale = 3.52 would create a cubic lattice with a
-spacing of 3.52 Angstroms.  In <I>cgs</I> units, the spacing would be 3.52
-cm.
-</P>
-<P>For unit style <I>lj</I>, the scale argument is the Lennard-Jones reduced
+spacing of 3.52 Angstroms.  In <em>cgs</em> units, the spacing would be 3.52
+cm.</p>
+<p>For unit style <em>lj</em>, the scale argument is the Lennard-Jones reduced
 density, typically written as rho*.  LAMMPS converts this value into
-the multiplicative factor via the formula "factor^dim = rho/rho*",
+the multiplicative factor via the formula &#8220;factor^dim = rho/rho*&#8221;,
 where rho = N/V with V = the volume of the lattice unit cell and N =
 the number of basis atoms in the unit cell (described below), and dim
 = 2 or 3 for the dimensionality of the simulation.  Effectively, this
 means that if LJ particles of size sigma = 1.0 are used in the
 simulation, the lattice of particles will be at the desired reduced
-density.
-</P>
-<P>The <I>origin</I> option specifies how the unit cell will be shifted or
+density.</p>
+<p>The <em>origin</em> option specifies how the unit cell will be shifted or
 translated when mapping it into the simulation box.  The x,y,z values
-are fractional values (0.0 <= x,y,z < 1.0) meaning shift the lattice
+are fractional values (0.0 &lt;= x,y,z &lt; 1.0) meaning shift the lattice
 by a fraction of the lattice spacing in each dimension.  The meaning
-of "lattice spacing" is discussed below.
-</P>
-<P>The <I>orient</I> option specifies how the unit cell will be rotated when
-mapping it into the simulation box.  The <I>dim</I> argument is one of the
+of &#8220;lattice spacing&#8221; is discussed below.</p>
+<p>The <em>orient</em> option specifies how the unit cell will be rotated when
+mapping it into the simulation box.  The <em>dim</em> argument is one of the
 3 coordinate axes in the simulation box.  The other 3 arguments are
 the crystallographic direction in the lattice that you want to orient
-along that axis, specified as integers.  E.g. "orient x 2 1 0" means
+along that axis, specified as integers.  E.g. &#8220;orient x 2 1 0&#8221; means
 the x-axis in the simulation box will be the [210] lattice
 direction, and similarly for y and z.  The 3 lattice directions you
 specify do not have to be unit vectors, but they must be mutually
 orthogonal and obey the right-hand rule, i.e. (X cross Y) points in
-the Z direction.
-</P>
-<P>IMPORTANT NOTE: The preceding paragraph describing lattice directions
+the Z direction.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The preceding paragraph describing lattice directions
 is only valid for orthogonal cubic unit cells (or square in 2d).  If
-you are using a <I>hcp</I> or <I>hex</I> lattice or the more general lattice
-style <I>custom</I> with non-orthogonal a1,a2,a3 vectors, then you should
-think of the 3 <I>orient</I> vectors as creating a 3x3 rotation matrix
+you are using a <em>hcp</em> or <em>hex</em> lattice or the more general lattice
+style <em>custom</em> with non-orthogonal a1,a2,a3 vectors, then you should
+think of the 3 <em>orient</em> vectors as creating a 3x3 rotation matrix
 which is applied to a1,a2,a3 to rotate the original unit cell to a new
-orientation in the simulation box.
-</P>
-<HR>
-
-<P>Several LAMMPS commands have the option to use distance units that are
-inferred from "lattice spacings" in the x,y,z box directions.
-E.g. the <A HREF = "region.html">region</A> command can create a block of size
-10x20x20, where 10 means 10 lattice spacings in the x direction.  
-</P>
-<P>IMPORTANT NOTE: Though they are called lattice spacings, all the
-commands that have a "units lattice" option, simply use the 3 values
+orientation in the simulation box.</p>
+</div>
+<hr class="docutils" />
+<p>Several LAMMPS commands have the option to use distance units that are
+inferred from &#8220;lattice spacings&#8221; in the x,y,z box directions.
+E.g. the <a class="reference internal" href="region.html"><em>region</em></a> command can create a block of size
+10x20x20, where 10 means 10 lattice spacings in the x direction.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Though they are called lattice spacings, all the
+commands that have a &#8220;units lattice&#8221; option, simply use the 3 values
 as scale factors on the distance units defined by the
-<A HREF = "units.html">units</A> command.  Thus if you do not like the lattice
+<a class="reference internal" href="units.html"><em>units</em></a> command.  Thus if you do not like the lattice
 spacings computed by LAMMPS (e.g. for a non-orthogonal or rotated unit
 cell), you can define the 3 values to be whatever you wish, via the
-<I>spacing</I> option.
-</P>
-<P>If the <I>spacing</I> option is not specified, the lattice spacings are
+<em>spacing</em> option.</p>
+</div>
+<p>If the <em>spacing</em> option is not specified, the lattice spacings are
 computed by LAMMPS in the following way.  A unit cell of the lattice
 is mapped into the simulation box (scaled and rotated), so that it now
 has (perhaps) a modified size and orientation.  The lattice spacing in
 X is defined as the difference between the min/max extent of the x
 coordinates of the 8 corner points of the modified unit cell (4 in
 2d).  Similarly, the Y and Z lattice spacings are defined as the
-difference in the min/max of the y and z coordinates.
-</P>
-<P>Note that if the unit cell is orthogonal with axis-aligned edges (no
-rotation via the <I>orient</I> keyword), then the lattice spacings in each
+difference in the min/max of the y and z coordinates.</p>
+<p>Note that if the unit cell is orthogonal with axis-aligned edges (no
+rotation via the <em>orient</em> keyword), then the lattice spacings in each
 dimension are simply the scale factor (described above) multiplied by
-the length of a1,a2,a3.  Thus a <I>hex</I> style lattice with a scale
+the length of a1,a2,a3.  Thus a <em>hex</em> style lattice with a scale
 factor of 3.0 Angstroms, would have a lattice spacing of 3.0 in x and
-3*sqrt(3.0) in y.
-</P>
-<P>IMPORTANT NOTE: For non-orthogonal unit cells and/or when a rotation
-is applied via the <I>orient</I> keyword, then the lattice spacings
+3*sqrt(3.0) in y.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">For non-orthogonal unit cells and/or when a rotation
+is applied via the <em>orient</em> keyword, then the lattice spacings
 computed by LAMMPS are typically less intuitive.  In particular, in
 these cases, there is no guarantee that a particular lattice spacing
 is an integer multiple of the periodicity of the lattice in that
 direction.  Thus, if you create an orthogonal periodic simulation box
 whose size in a dimension is a multiple of the lattice spacing, and
-then fill it with atoms via the <A HREF = "create_atoms.html">create_atoms</A>
+then fill it with atoms via the <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>
 command, you will NOT necessarily create a periodic system.
-I.e. atoms may overlap incorrectly at the faces of the simulation box.
-</P>
-<P>The <I>spacing</I> option sets the 3 lattice spacings directly.  All must
+I.e. atoms may overlap incorrectly at the faces of the simulation box.</p>
+</div>
+<p>The <em>spacing</em> option sets the 3 lattice spacings directly.  All must
 be non-zero (use 1.0 for dz in a 2d simulation).  The specified values
 are multiplied by the multiplicative factor described above that is
 associated with the scale factor.  Thus a spacing of 1.0 means one
 unit cell edge length independent of the scale factor.  As mentioned
 above, this option can be useful if the spacings LAMMPS computes are
 inconvenient to use in subsequent commands, which can be the case for
-non-orthogonal or rotated lattices.
-</P>
-<P>Note that whenever the lattice command is used, the values of the
+non-orthogonal or rotated lattices.</p>
+<p>Note that whenever the lattice command is used, the values of the
 lattice spacings LAMMPS calculates are printed out.  Thus their effect
-in commands that use the spacings should be decipherable.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>The <I>a1,a2,a3,basis</I> keywords can only be used with style <I>custom</I>.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dimension.html">dimension</A>, <A HREF = "create_atoms.html">create_atoms</A>,
-<A HREF = "region.html">region</A>
-</P>
-<P><B>Default:</B>
-</P>
-<PRE>lattice none 1.0 
-</PRE>
-<P>For other lattice styles, the option defaults are origin = 0.0 0.0
+in commands that use the spacings should be decipherable.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>The <em>a1,a2,a3,basis</em> keywords can only be used with style <em>custom</em>.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dimension.html"><em>dimension</em></a>, <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>,
+<a class="reference internal" href="region.html"><em>region</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>lattice none 1.0
+</pre></div>
+</div>
+<p>For other lattice styles, the option defaults are origin = 0.0 0.0
 0.0, orient = x 1 0 0, orient = y 0 1 0, orient = z 0 0 1, a1 = 1 0 0,
-a2 = 0 1 0, and a3 = 0 0 1.
-</P>
-</HTML>
+a2 = 0 1 0, and a3 = 0 0 1.</p>
+</div>
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diff --git a/doc/log.html b/doc/log.html
index e583a10ea3..02062b34a6 100644
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+++ b/doc/log.html
@@ -1,51 +1,235 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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-
-
-<HR>
-
-<H3>log command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>log file keyword 
-</PRE>
-<UL><LI>file = name of new logfile
-<LI>keyword = <I>append</I> if output should be appended to logfile (optional) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>log log.equil
-log log.equil append 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This command closes the current LAMMPS log file, opens a new file with
+      
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+    <li>log command</li>
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+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="log-command">
+<span id="index-0"></span><h1>log command<a class="headerlink" href="#log-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>log file keyword
+</pre></div>
+</div>
+<ul class="simple">
+<li>file = name of new logfile</li>
+<li>keyword = <em>append</em> if output should be appended to logfile (optional)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>log log.equil
+log log.equil append
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command closes the current LAMMPS log file, opens a new file with
 the specified name, and begins logging information to it.  If the
-specified file name is <I>none</I>, then no new log file is opened.  If the
-optional keyword <I>append</I> is specified, then output will be appended
-to an existing log file, instead of overwriting it.
-</P>
-<P>If multiple processor partitions are being used, the file name should
+specified file name is <em>none</em>, then no new log file is opened.  If the
+optional keyword <em>append</em> is specified, then output will be appended
+to an existing log file, instead of overwriting it.</p>
+<p>If multiple processor partitions are being used, the file name should
 be a variable, so that different processors do not attempt to write to
-the same log file.
-</P>
-<P>The file "log.lammps" is the default log file for a LAMMPS run.  The
+the same log file.</p>
+<p>The file &#8220;log.lammps&#8221; is the default log file for a LAMMPS run.  The
 name of the initial log file can also be set by the command-line
-switch -log.  See <A HREF = "Section_start.html#start_7">Section_start 6</A> for
-details.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><B>Default:</B>
-</P>
-<P>The default LAMMPS log file is named log.lammps
-</P>
-</HTML>
+switch -log.  See <a class="reference internal" href="Section_start.html#start-7"><span>Section_start 6</span></a> for
+details.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+<p><strong>Related commands:</strong> none</p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The default LAMMPS log file is named log.lammps</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
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+
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diff --git a/doc/mass.html b/doc/mass.html
index 1fa0e43775..f9d8533e20 100644
--- a/doc/mass.html
+++ b/doc/mass.html
@@ -1,89 +1,262 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+  <title>mass command &mdash; LAMMPS 15 May 2015 version documentation</title>
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+        
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+        
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+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
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+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>mass command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>mass I value 
-</PRE>
-<UL><LI>I = atom type (see asterisk form below)
-<LI>value = mass 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>mass 1 1.0
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>mass command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="mass-command">
+<span id="index-0"></span><h1>mass command<a class="headerlink" href="#mass-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>mass I value
+</pre></div>
+</div>
+<ul class="simple">
+<li>I = atom type (see asterisk form below)</li>
+<li>value = mass</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>mass 1 1.0
 mass * 62.5
-mass 2* 62.5 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Set the mass for all atoms of one or more atom types.  Per-type mass
-values can also be set in the <A HREF = "read_data.html">read_data</A> data file
-using the "Masses" keyword.  See the <A HREF = "units.html">units</A> command for
-what mass units to use.
-</P>
-<P>The I index can be specified in one of two ways.  An explicit numeric
+mass 2* 62.5
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Set the mass for all atoms of one or more atom types.  Per-type mass
+values can also be set in the <a class="reference internal" href="read_data.html"><em>read_data</em></a> data file
+using the &#8220;Masses&#8221; keyword.  See the <a class="reference internal" href="units.html"><em>units</em></a> command for
+what mass units to use.</p>
+<p>The I index can be specified in one of two ways.  An explicit numeric
 value can be used, as in the 1st example above.  Or a wild-card
 asterisk can be used to set the mass for multiple atom types.  This
-takes the form "*" or "*n" or "n*" or "m*n".  If N = the number of
+takes the form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N = the number of
 atom types, then an asterisk with no numeric values means all types
 from 1 to N.  A leading asterisk means all types from 1 to n
 (inclusive).  A trailing asterisk means all types from n to N
 (inclusive).  A middle asterisk means all types from m to n
-(inclusive).
-</P>
-<P>A line in a <A HREF = "read_data.html">data file</A> that follows the "Masses"
+(inclusive).</p>
+<p>A line in a <a class="reference internal" href="read_data.html"><em>data file</em></a> that follows the &#8220;Masses&#8221;
 keyword specifies mass using the same format as the arguments of the
 mass command in an input script, except that no wild-card asterisk can
-be used.  For example, under the "Masses" section of a data file, the
-line that corresponds to the 1st example above would be listed as
-</P>
-<PRE>1 1.0 
-</PRE>
-<P>Note that the mass command can only be used if the <A HREF = "atom_style.html">atom
-style</A> requires per-type atom mass to be set.
-Currently, all but the <I>sphere</I> and <I>ellipsoid</I> and <I>peri</I> styles do.
+be used.  For example, under the &#8220;Masses&#8221; section of a data file, the
+line that corresponds to the 1st example above would be listed as</p>
+<div class="highlight-python"><div class="highlight"><pre>1 1.0
+</pre></div>
+</div>
+<p>Note that the mass command can only be used if the <a class="reference internal" href="atom_style.html"><em>atom style</em></a> requires per-type atom mass to be set.
+Currently, all but the <em>sphere</em> and <em>ellipsoid</em> and <em>peri</em> styles do.
 They require mass to be set for individual particles, not types.
 Per-atom masses are defined in the data file read by the
-<A HREF = "read_data.html">read_data</A> command, or set to default values by the
-<A HREF = "create_atoms.html">create_atoms</A> command.  Per-atom masses can also be
-set to new values by the <A HREF = "set.html">set mass</A> or <A HREF = "set.html">set density</A>
-commands.
-</P>
-<P>Also note that <A HREF = "pair_eam.html">pair_style eam</A> and <A HREF = "pair_bop.html">pair_style
-bop</A> commands define the masses of atom types in their
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command, or set to default values by the
+<a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command.  Per-atom masses can also be
+set to new values by the <a class="reference internal" href="set.html"><em>set mass</em></a> or <a class="reference internal" href="set.html"><em>set density</em></a>
+commands.</p>
+<p>Also note that <a class="reference internal" href="pair_eam.html"><em>pair_style eam</em></a> and <a class="reference internal" href="pair_bop.html"><em>pair_style bop</em></a> commands define the masses of atom types in their
 respective potential files, in which case the mass command is normally
-not used.
-</P>
-<P>If you define a <A HREF = "atom_style.html">hybrid atom style</A> which includes one
+not used.</p>
+<p>If you define a <a class="reference internal" href="atom_style.html"><em>hybrid atom style</em></a> which includes one
 (or more) sub-styles which require per-type mass and one (or more)
 sub-styles which require per-atom mass, then you must define both.
 However, in this case the per-type mass will be ignored; only the
-per-atom mass will be used by LAMMPS.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This command must come after the simulation box is defined by a
-<A HREF = "read_data.html">read_data</A>, <A HREF = "read_restart.html">read_restart</A>, or
-<A HREF = "create_box.html">create_box</A> command.
-</P>
-<P>All masses must be defined before a simulation is run.  They must also
-all be defined before a <A HREF = "velocity.html">velocity</A> or <A HREF = "fix_shake.html">fix
-shake</A> command is used.
-</P>
-<P>The mass assigned to any type or atom must be > 0.0.
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+per-atom mass will be used by LAMMPS.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command must come after the simulation box is defined by a
+<a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>, or
+<a class="reference internal" href="create_box.html"><em>create_box</em></a> command.</p>
+<p>All masses must be defined before a simulation is run.  They must also
+all be defined before a <a class="reference internal" href="velocity.html"><em>velocity</em></a> or <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command is used.</p>
+<p>The mass assigned to any type or atom must be &gt; 0.0.</p>
+<p><strong>Related commands:</strong> none</p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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+    <p>
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+        var DOCUMENTATION_OPTIONS = {
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diff --git a/doc/min_modify.html b/doc/min_modify.html
index d9298f9b69..3ae9dac98f 100644
--- a/doc/min_modify.html
+++ b/doc/min_modify.html
@@ -1,83 +1,266 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>min_modify command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>min_modify keyword values ... 
-</PRE>
-<UL><LI>one or more keyword/value pairs may be listed 
-
-<PRE>keyword = <I>dmax</I> or <I>line</I>
-  <I>dmax</I> value = max
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>min_modify command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="min-modify-command">
+<span id="index-0"></span><h1>min_modify command<a class="headerlink" href="#min-modify-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>min_modify keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>one or more keyword/value pairs may be listed</li>
+</ul>
+<pre class="literal-block">
+keyword = <em>dmax</em> or <em>line</em>
+  <em>dmax</em> value = max
     max = maximum distance for line search to move (distance units)
-  <I>line</I> value = <I>backtrack</I> or <I>quadratic</I> or <I>forcezero</I>
-    backtrack,quadratic,forcezero = style of linesearch to use 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>min_modify dmax 0.2 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This command sets parameters that affect the energy minimization
-algorithms selected by the <A HREF = "min_style.html">min_style</A> command.  The
+  <em>line</em> value = <em>backtrack</em> or <em>quadratic</em> or <em>forcezero</em>
+    backtrack,quadratic,forcezero = style of linesearch to use
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>min_modify dmax 0.2
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command sets parameters that affect the energy minimization
+algorithms selected by the <a class="reference internal" href="min_style.html"><em>min_style</em></a> command.  The
 various settings may affect the convergence rate and overall number of
 force evaluations required by a minimization, so users can experiment
-with these parameters to tune their minimizations.
-</P>
-<P>The <I>cg</I> and <I>sd</I> minimization styles have an outer iteration and an
+with these parameters to tune their minimizations.</p>
+<p>The <em>cg</em> and <em>sd</em> minimization styles have an outer iteration and an
 inner iteration which is steps along a one-dimensional line search in
-a particular search direction.  The <I>dmax</I> parameter is how far any
+a particular search direction.  The <em>dmax</em> parameter is how far any
 atom can move in a single line search in any dimension (x, y, or z).
-For the <I>quickmin</I> and <I>fire</I> minimization styles, the <I>dmax</I> setting
+For the <em>quickmin</em> and <em>fire</em> minimization styles, the <em>dmax</em> setting
 is how far any atom can move in a single iteration (timestep).  Thus a
-value of 0.1 in real <A HREF = "units.html">units</A> means no atom will move
+value of 0.1 in real <a class="reference internal" href="units.html"><em>units</em></a> means no atom will move
 further than 0.1 Angstroms in a single outer iteration.  This prevents
 highly overlapped atoms from being moved long distances (e.g. through
-another atom) due to large forces.
-</P>
-<P>The choice of line search algorithm for the <I>cg</I> and <I>sd</I> minimization
-styles can be selected via the <I>line</I> keyword.  
-The default <I>quadratic</I> line search algorithm starts out using 
+another atom) due to large forces.</p>
+<p>The choice of line search algorithm for the <em>cg</em> and <em>sd</em> minimization
+styles can be selected via the <em>line</em> keyword.
+The default <em>quadratic</em> line search algorithm starts out using
 the robust backtracking method described below. However, once
 the system gets close to a local
 minimum and the linesearch steps get small, so that the energy
-is approximately quadratic in the step length, it uses the 
+is approximately quadratic in the step length, it uses the
 estimated location of zero gradient as the linesearch step,
-provided the energy change is downhill. 
+provided the energy change is downhill.
 This becomes more efficient than backtracking
-for highly-converged relaxations. The <I>forcezero</I> 
-line search algorithm is similar to <I>quadratic</I>.
-It may be more efficient than <I>quadratic</I> on some systems.
-</P>
-<P>The backtracking search is robust and should always find a local energy
-minimum.  However, it will "converge" when it can no longer reduce the
+for highly-converged relaxations. The <em>forcezero</em>
+line search algorithm is similar to <em>quadratic</em>.
+It may be more efficient than <em>quadratic</em> on some systems.</p>
+<p>The backtracking search is robust and should always find a local energy
+minimum.  However, it will &#8220;converge&#8221; when it can no longer reduce the
 energy of the system.  Individual atom forces may still be larger than
 desired at this point, because the energy change is measured as the
 difference of two large values (energy before and energy after) and
 that difference may be smaller than machine epsilon even if atoms
-could move in the gradient direction to reduce forces further.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "min_style.html">min_style</A>, <A HREF = "minimize.html">minimize</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are dmax = 0.1 and line = quadratic.
-</P>
-</HTML>
+could move in the gradient direction to reduce forces further.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="min_style.html"><em>min_style</em></a>, <a class="reference internal" href="minimize.html"><em>minimize</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are dmax = 0.1 and line = quadratic.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
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\ No newline at end of file
diff --git a/doc/min_style.html b/doc/min_style.html
index 740ca261e1..6a08b673e9 100644
--- a/doc/min_style.html
+++ b/doc/min_style.html
@@ -1,104 +1,284 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Page</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+    
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+    <nav data-toggle="wy-nav-shift" class="wy-nav-side">
+      <div class="wy-side-nav-search">
+        
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+        
+        </a>
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+        
+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
+    <input type="hidden" name="check_keywords" value="yes" />
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+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
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+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>min_style command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>min_style style 
-</PRE>
-<UL><LI>style = <I>cg</I> or <I>hftn</I> or <I>sd</I> or <I>quickmin</I> or <I>fire</I> 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>min_style cg
-min_style fire 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Choose a minimization algorithm to use when a <A HREF = "minimize.html">minimize</A>
-command is performed.
-</P>
-<P>Style <I>cg</I> is the Polak-Ribiere version of the conjugate gradient (CG)
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>min_style command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="min-style-command">
+<span id="index-0"></span><h1>min_style command<a class="headerlink" href="#min-style-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>min_style style
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>cg</em> or <em>hftn</em> or <em>sd</em> or <em>quickmin</em> or <em>fire</em></li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>min_style cg
+min_style fire
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Choose a minimization algorithm to use when a <a class="reference internal" href="minimize.html"><em>minimize</em></a>
+command is performed.</p>
+<p>Style <em>cg</em> is the Polak-Ribiere version of the conjugate gradient (CG)
 algorithm.  At each iteration the force gradient is combined with the
 previous iteration information to compute a new search direction
 perpendicular (conjugate) to the previous search direction.  The PR
 variant affects how the direction is chosen and how the CG method is
 restarted when it ceases to make progress.  The PR variant is thought
-to be the most effective CG choice for most problems.
-</P>
-<P>Style <I>hftn</I> is a Hessian-free truncated Newton algorithm.  At each
+to be the most effective CG choice for most problems.</p>
+<p>Style <em>hftn</em> is a Hessian-free truncated Newton algorithm.  At each
 iteration a quadratic model of the energy potential is solved by a
 conjugate gradient inner iteration.  The Hessian (second derivatives)
 of the energy is not formed directly, but approximated in each
 conjugate search direction by a finite difference directional
 derivative.  When close to an energy minimum, the algorithm behaves
 like a Newton method and exhibits a quadratic convergence rate to high
-accuracy.  In most cases the behavior of <I>hftn</I> is similar to <I>cg</I>,
-but it offers an alternative if <I>cg</I> seems to perform poorly.  This
-style is not affected by the <A HREF = "min_modify.html">min_modify</A> command.
-</P>
-<P>Style <I>sd</I> is a steepest descent algorithm.  At each iteration, the
+accuracy.  In most cases the behavior of <em>hftn</em> is similar to <em>cg</em>,
+but it offers an alternative if <em>cg</em> seems to perform poorly.  This
+style is not affected by the <a class="reference internal" href="min_modify.html"><em>min_modify</em></a> command.</p>
+<p>Style <em>sd</em> is a steepest descent algorithm.  At each iteration, the
 search direction is set to the downhill direction corresponding to the
 force vector (negative gradient of energy).  Typically, steepest
 descent will not converge as quickly as CG, but may be more robust in
-some situations.
-</P>
-<P>Style <I>quickmin</I> is a damped dynamics method described in
-<A HREF = "#Sheppard">(Sheppard)</A>, where the damping parameter is related to the
+some situations.</p>
+<p>Style <em>quickmin</em> is a damped dynamics method described in
+<a class="reference internal" href="#sheppard"><span>(Sheppard)</span></a>, where the damping parameter is related to the
 projection of the velocity vector along the current force vector for
 each atom.  The velocity of each atom is initialized to 0.0 by this
-style, at the beginning of a minimization.
-</P>
-<P>Style <I>fire</I> is a damped dynamics method described in
-<A HREF = "#Bitzek">(Bitzek)</A>, which is similar to <I>quickmin</I> but adds a variable
+style, at the beginning of a minimization.</p>
+<p>Style <em>fire</em> is a damped dynamics method described in
+<a class="reference internal" href="#bitzek"><span>(Bitzek)</span></a>, which is similar to <em>quickmin</em> but adds a variable
 timestep and alters the projection operation to maintain components of
 the velocity non-parallel to the current force vector.  The velocity
 of each atom is initialized to 0.0 by this style, at the beginning of
-a minimization.
-</P>
-<P>Either the <I>quickmin</I> and <I>fire</I> styles are useful in the context of
-nudged elastic band (NEB) calculations via the <A HREF = "neb.html">neb</A> command.
-</P>
-<P>IMPORTANT NOTE: The damped dynamic minimizers use whatever timestep
-you have defined via the <A HREF = "timestep.html">timestep</A> command.  Often they
+a minimization.</p>
+<p>Either the <em>quickmin</em> and <em>fire</em> styles are useful in the context of
+nudged elastic band (NEB) calculations via the <a class="reference internal" href="neb.html"><em>neb</em></a> command.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The damped dynamic minimizers use whatever timestep
+you have defined via the <a class="reference internal" href="timestep.html"><em>timestep</em></a> command.  Often they
 will converge more quickly if you use a timestep about 10x larger than
-you would normally use for dynamics simulations.
-</P>
-<P>IMPORTANT NOTE: The <I>quickmin</I> and <I>fire</I> styles do not yet support
-the use of the <A HREF = "fix_box_relax.html">fix box/relax</A> command or
-minimizations involving the electron radius in <A HREF = "pair_eff.html">eFF</A>
-models.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "min_modify.html">min_modify</A>, <A HREF = "minimize.html">minimize</A>, <A HREF = "neb.html">neb</A>
-</P>
-<P><B>Default:</B>
-</P>
-<PRE>min_style cg 
-</PRE>
-<HR>
-
-<A NAME = "Sheppard"></A>
-
-<P><B>(Sheppard)</B> Sheppard, Terrell, Henkelman, J Chem Phys, 128, 134106
+you would normally use for dynamics simulations.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The <em>quickmin</em> and <em>fire</em> styles do not yet support
+the use of the <a class="reference internal" href="fix_box_relax.html"><em>fix box/relax</em></a> command or
+minimizations involving the electron radius in <a class="reference internal" href="pair_eff.html"><em>eFF</em></a>
+models.</p>
+</div>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="min_modify.html"><em>min_modify</em></a>, <a class="reference internal" href="minimize.html"><em>minimize</em></a>, <a class="reference internal" href="neb.html"><em>neb</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>min_style cg
+</pre></div>
+</div>
+<hr class="docutils" />
+<p id="sheppard"><strong>(Sheppard)</strong> Sheppard, Terrell, Henkelman, J Chem Phys, 128, 134106
 (2008).  See ref 1 in this paper for original reference to Qmin in
-Jonsson, Mills, Jacobsen.
-</P>
-<A NAME = "Bitzek"></A>
+Jonsson, Mills, Jacobsen.</p>
+<p id="bitzek"><strong>(Bitzek)</strong> Bitzek, Koskinen, Gahler, Moseler, Gumbsch, Phys Rev Lett,
+97, 170201 (2006).</p>
+</div>
+</div>
 
-<P><B>(Bitzek)</B> Bitzek, Koskinen, Gahler, Moseler, Gumbsch, Phys Rev Lett,
-97, 170201 (2006).
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-
-
-<HR>
-
-<H3>minimize command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>minimize etol ftol maxiter maxeval 
-</PRE>
-<UL><LI>etol = stopping tolerance for energy (unitless)
-<LI>ftol = stopping tolerance for force (force units)
-<LI>maxiter = max iterations of minimizer
-<LI>maxeval = max number of force/energy evaluations 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>minimize 1.0e-4 1.0e-6 100 1000
-minimize 0.0 1.0e-8 1000 100000 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Perform an energy minimization of the system, by iteratively adjusting
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+            <a href="Section_commands.html#comm">Commands</a>
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+           <div itemprop="articleBody">
+            
+  <div class="section" id="minimize-command">
+<span id="index-0"></span><h1>minimize command<a class="headerlink" href="#minimize-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>minimize etol ftol maxiter maxeval
+</pre></div>
+</div>
+<ul class="simple">
+<li>etol = stopping tolerance for energy (unitless)</li>
+<li>ftol = stopping tolerance for force (force units)</li>
+<li>maxiter = max iterations of minimizer</li>
+<li>maxeval = max number of force/energy evaluations</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>minimize 1.0e-4 1.0e-6 100 1000
+minimize 0.0 1.0e-8 1000 100000
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform an energy minimization of the system, by iteratively adjusting
 atom coordinates.  Iterations are terminated when one of the stopping
 criteria is satisfied.  At that point the configuration will hopefully
 be in local potential energy minimum.  More precisely, the
 configuration should approximate a critical point for the objective
-function (see below), which may or may not be a local minimum.
-</P>
-<P>The minimization algorithm used is set by the
-<A HREF = "min_style.html">min_style</A> command.  Other options are set by the
-<A HREF = "min_modify.html">min_modify</A> command.  Minimize commands can be
-interspersed with <A HREF = "run.html">run</A> commands to alternate between
+function (see below), which may or may not be a local minimum.</p>
+<p>The minimization algorithm used is set by the
+<a class="reference internal" href="min_style.html"><em>min_style</em></a> command.  Other options are set by the
+<a class="reference internal" href="min_modify.html"><em>min_modify</em></a> command.  Minimize commands can be
+interspersed with <a class="reference internal" href="run.html"><em>run</em></a> commands to alternate between
 relaxation and dynamics.  The minimizers bound the distance atoms move
 in one iteration, so that you can relax systems with highly overlapped
 atoms (large energies and forces) by pushing the atoms off of each
-other.
-</P>
-<P>Alternate means of relaxing a system are to run dynamics with a small
-or <A HREF = "fix_nve_limit.html">limited timestep</A>.  Or dynamics can be run
-using <A HREF = "fix_viscous.html">fix viscous</A> to impose a damping force that
-slowly drains all kinetic energy from the system.  The <A HREF = "pair_soft.html">pair_style
-soft</A> potential can be used to un-overlap atoms while
-running dynamics.
-</P>
-<P>Note that you can minimize some atoms in the system while holding the
-coordiates of other atoms fixed by applying <A HREF = "fix_setforce.html">fix
-setforce</A> to the other atoms.  See a fuller
-discussion of using fixes while minimizing below.
-</P>
-<P>The <A HREF = "min_style.html">minimization styles</A> <I>cg</I>, <I>sd</I>, and <I>hftn</I>
+other.</p>
+<p>Alternate means of relaxing a system are to run dynamics with a small
+or <a class="reference internal" href="fix_nve_limit.html"><em>limited timestep</em></a>.  Or dynamics can be run
+using <a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a> to impose a damping force that
+slowly drains all kinetic energy from the system.  The <a class="reference internal" href="pair_soft.html"><em>pair_style soft</em></a> potential can be used to un-overlap atoms while
+running dynamics.</p>
+<p>Note that you can minimize some atoms in the system while holding the
+coordiates of other atoms fixed by applying <a class="reference internal" href="fix_setforce.html"><em>fix setforce</em></a> to the other atoms.  See a fuller
+discussion of using fixes while minimizing below.</p>
+<p>The <a class="reference internal" href="min_style.html"><em>minimization styles</em></a> <em>cg</em>, <em>sd</em>, and <em>hftn</em>
 involves an outer iteration loop which sets the search direction along
 which atom coordinates are changed.  An inner iteration is then
 performed using a line search algorithm.  The line search typically
 evaluates forces and energies several times to set new coordinates.
 Currently, a backtracking algorithm is used which may not be optimal
 in terms of the number of force evaulations performed, but appears to
-be more robust than previous line searches we've tried.  The
-backtracking method is described in Nocedal and Wright's Numerical
-Optimization (Procedure 3.1 on p 41).
-</P>
-<P>The <A HREF = "min_style.html">minimization styles</A> <I>quickmin</I> and <I>fire</I> perform
+be more robust than previous line searches we&#8217;ve tried.  The
+backtracking method is described in Nocedal and Wright&#8217;s Numerical
+Optimization (Procedure 3.1 on p 41).</p>
+<p>The <a class="reference internal" href="min_style.html"><em>minimization styles</em></a> <em>quickmin</em> and <em>fire</em> perform
 damped dynamics using an Euler integration step.  Thus they require a
-<A HREF = "timestep.html">timestep</A> be defined.
-</P>
-<P>IMPORTANT NOTE: The damped dynamic minimizers use whatever timestep
-you have defined via the <A HREF = "timestep.html">timestep</A> command.  Often they
+<a class="reference internal" href="timestep.html"><em>timestep</em></a> be defined.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The damped dynamic minimizers use whatever timestep
+you have defined via the <a class="reference internal" href="timestep.html"><em>timestep</em></a> command.  Often they
 will converge more quickly if you use a timestep about 10x larger than
-you would normally use for dynamics simulations.
-</P>
-<HR>
-
-<P>In all cases, the objective function being minimized is the total
+you would normally use for dynamics simulations.</p>
+</div>
+<hr class="docutils" />
+<p>In all cases, the objective function being minimized is the total
 potential energy of the system as a function of the N atom
-coordinates:
-</P>
-<CENTER><IMG SRC = "Eqs/min_energy.jpg">
-</CENTER>
-<P>where the first term is the sum of all non-bonded <A HREF = "pair_style.html">pairwise
-interactions</A> including <A HREF = "kspace_style.html">long-range Coulombic
-interactions</A>, the 2nd thru 5th terms are
-<A HREF = "bond_style.html">bond</A>, <A HREF = "angle_style.html">angle</A>,
-<A HREF = "dihedral_style.html">dihedral</A>, and <A HREF = "improper_style.html">improper</A>
+coordinates:</p>
+<img alt="_images/min_energy.jpg" class="align-center" src="_images/min_energy.jpg" />
+<p>where the first term is the sum of all non-bonded <a class="reference internal" href="pair_style.html"><em>pairwise interactions</em></a> including <a class="reference internal" href="kspace_style.html"><em>long-range Coulombic interactions</em></a>, the 2nd thru 5th terms are
+<a class="reference internal" href="bond_style.html"><em>bond</em></a>, <a class="reference internal" href="angle_style.html"><em>angle</em></a>,
+<a class="reference internal" href="dihedral_style.html"><em>dihedral</em></a>, and <a class="reference internal" href="improper_style.html"><em>improper</em></a>
 interactions respectively, and the last term is energy due to
-<A HREF = "fix.html">fixes</A> which can act as constraints or apply force to atoms,
+<a class="reference internal" href="fix.html"><em>fixes</em></a> which can act as constraints or apply force to atoms,
 such as thru interaction with a wall.  See the discussion below about
-how fix commands affect minimization.
-</P>
-<P>The starting point for the minimization is the current configuration
-of the atoms.
-</P>
-<HR>
-
-<P>The minimization procedure stops if any of several criteria are met:
-</P>
-<UL><LI>the change in energy between outer iterations is less than <I>etol</I>
-<LI>the 2-norm (length) of the global force vector is less than the <I>ftol</I>
-<LI>the line search fails because the step distance backtracks to 0.0
-<LI>the number of outer iterations or timesteps exceeds <I>maxiter</I>
-<LI>the number of total force evaluations exceeds <I>maxeval</I> 
-</UL>
-<P>For the first criterion, the specified energy tolerance <I>etol</I> is
+how fix commands affect minimization.</p>
+<p>The starting point for the minimization is the current configuration
+of the atoms.</p>
+<hr class="docutils" />
+<p>The minimization procedure stops if any of several criteria are met:</p>
+<ul class="simple">
+<li>the change in energy between outer iterations is less than <em>etol</em></li>
+<li>the 2-norm (length) of the global force vector is less than the <em>ftol</em></li>
+<li>the line search fails because the step distance backtracks to 0.0</li>
+<li>the number of outer iterations or timesteps exceeds <em>maxiter</em></li>
+<li>the number of total force evaluations exceeds <em>maxeval</em></li>
+</ul>
+<p>For the first criterion, the specified energy tolerance <em>etol</em> is
 unitless; it is met when the energy change between successive
 iterations divided by the energy magnitude is less than or equal to
-the tolerance.  For example, a setting of 1.0e-4 for <I>etol</I> means an
+the tolerance.  For example, a setting of 1.0e-4 for <em>etol</em> means an
 energy tolerance of one part in 10^4.  For the damped dynamics
 minimizers this check is not performed for a few steps after
 velocities are reset to 0, otherwise the minimizer would prematurely
-converge.
-</P>
-<P>For the second criterion, the specified force tolerance <I>ftol</I> is in
+converge.</p>
+<p>For the second criterion, the specified force tolerance <em>ftol</em> is in
 force units, since it is the length of the global force vector for all
 atoms, e.g. a vector of size 3N for N atoms.  Since many of the
 components will be near zero after minimization, you can think of
-<I>ftol</I> as an upper bound on the final force on any component of any
-atom.  For example, a setting of 1.0e-4 for <I>ftol</I> means no x, y, or z
+<em>ftol</em> as an upper bound on the final force on any component of any
+atom.  For example, a setting of 1.0e-4 for <em>ftol</em> means no x, y, or z
 component of force on any atom will be larger than 1.0e-4 (in force
-units) after minimization.
-</P>
-<P>Either or both of the <I>etol</I> and <I>ftol</I> values can be set to 0.0, in
-which case some other criterion will terminate the minimization.
-</P>
-<P>During a minimization, the outer iteration count is treated as a
+units) after minimization.</p>
+<p>Either or both of the <em>etol</em> and <em>ftol</em> values can be set to 0.0, in
+which case some other criterion will terminate the minimization.</p>
+<p>During a minimization, the outer iteration count is treated as a
 timestep.  Output is triggered by this timestep, e.g. thermodynamic
-output or dump and restart files.
-</P>
-<P>Using the <A HREF = "thermo_style.html">thermo_style custom</A> command with the
-<I>fmax</I> or <I>fnorm</I> keywords can be useful for monitoring the progress
+output or dump and restart files.</p>
+<p>Using the <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command with the
+<em>fmax</em> or <em>fnorm</em> keywords can be useful for monitoring the progress
 of the minimization.  Note that these outputs will be calculated only
 from forces on the atoms, and will not include any extra degrees of
-freedom, such as from the <A HREF = "fix_box_relax.html">fix box/relax</A> command.
-</P>
-<P>Following minimization, a statistical summary is printed that lists
+freedom, such as from the <a class="reference internal" href="fix_box_relax.html"><em>fix box/relax</em></a> command.</p>
+<p>Following minimization, a statistical summary is printed that lists
 which convergence criterion caused the minimizer to stop, as well as
 information about the energy, force, final line search, and
-iteration counts.  An example is as follows:
-</P>
-<PRE>Minimization stats:
+iteration counts.  An example is as follows:</p>
+<div class="highlight-python"><div class="highlight"><pre>Minimization stats:
   Stopping criterion = max iterations
-  Energy initial, next-to-last, final = 
+  Energy initial, next-to-last, final =
        -0.626828169302     -2.82642039062     -2.82643549739
   Force two-norm initial, final = 2052.1 91.9642
   Force max component initial, final = 346.048 9.78056
   Final line search alpha, max atom move = 2.23899e-06 2.18986e-05
-  Iterations, force evaluations = 2000 12724 
-</PRE>
-<P>The 3 energy values are for before and after the minimization and on
-the next-to-last iteration.  This is what the <I>etol</I> parameter checks.
-</P>
-<P>The two-norm force values are the length of the global force vector
-before and after minimization.  This is what the <I>ftol</I> parameter
-checks.
-</P>
-<P>The max-component force values are the absolute value of the largest
+  Iterations, force evaluations = 2000 12724
+</pre></div>
+</div>
+<p>The 3 energy values are for before and after the minimization and on
+the next-to-last iteration.  This is what the <em>etol</em> parameter checks.</p>
+<p>The two-norm force values are the length of the global force vector
+before and after minimization.  This is what the <em>ftol</em> parameter
+checks.</p>
+<p>The max-component force values are the absolute value of the largest
 component (x,y,z) in the global force vector, i.e. the infinity-norm
-of the force vector.
-</P>
-<P>The alpha parameter for the line-search, when multiplied by the max
+of the force vector.</p>
+<p>The alpha parameter for the line-search, when multiplied by the max
 force component (on the last iteration), gives the max distance any
 atom moved during the last iteration.  Alpha will be 0.0 if the line
 search could not reduce the energy.  Even if alpha is non-zero, if the
-"max atom move" distance is tiny compared to typical atom coordinates,
+&#8220;max atom move&#8221; distance is tiny compared to typical atom coordinates,
 then it is possible the last iteration effectively caused no atom
 movement and thus the evaluated energy did not change and the
 minimizer terminated.  Said another way, even with non-zero forces,
-it's possible the effect of those forces is to move atoms a distance
+it&#8217;s possible the effect of those forces is to move atoms a distance
 less than machine precision, so that the energy cannot be further
-reduced.
-</P>
-<P>The iterations and force evaluation values are what is checked by the
-<I>maxiter</I> and <I>maxeval</I> parameters.
-</P>
-<HR>
-
-<P>IMPORTANT NOTE: There are several force fields in LAMMPS which have
+reduced.</p>
+<p>The iterations and force evaluation values are what is checked by the
+<em>maxiter</em> and <em>maxeval</em> parameters.</p>
+<hr class="docutils" />
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">There are several force fields in LAMMPS which have
 discontinuities or other approximations which may prevent you from
 performing an energy minimization to high tolerances.  For example,
-you should use a <A HREF = "pair_style.html">pair style</A> that goes to 0.0 at the
+you should use a <a class="reference internal" href="pair_style.html"><em>pair style</em></a> that goes to 0.0 at the
 cutoff distance when performing minimization (even if you later change
 it when running dynamics).  If you do not do this, the total energy of
 the system will have discontinuities when the relative distance
 between any pair of atoms changes from cutoff+epsilon to
 cutoff-epsilon and the minimizer may behave poorly.  Some of the
 manybody potentials use splines and other internal cutoffs that
-inherently have this problem.  The <A HREF = "kspace_style.html">long-range Coulombic
-styles</A> (PPPM, Ewald) are approximate to within the
+inherently have this problem.  The <a class="reference internal" href="kspace_style.html"><em>long-range Coulombic styles</em></a> (PPPM, Ewald) are approximate to within the
 user-specified tolerance, which means their energy and forces may not
 agree to a higher precision than the Kspace-specified tolerance.  In
 all these cases, the minimizer may give up and stop before finding a
-minimum to the specified energy or force tolerance.
-</P>
-<P>Note that a cutoff Lennard-Jones potential (and others) can be shifted
+minimum to the specified energy or force tolerance.</p>
+</div>
+<p>Note that a cutoff Lennard-Jones potential (and others) can be shifted
 so that its energy is 0.0 at the cutoff via the
-<A HREF = "pair_modify.html">pair_modify</A> command.  See the doc pages for
-inidividual <A HREF = "pair_style.html">pair styles</A> for details.  Note that
+<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> command.  See the doc pages for
+inidividual <a class="reference internal" href="pair_style.html"><em>pair styles</em></a> for details.  Note that
 Coulombic potentials always have a cutoff, unless versions with a
-long-range component are used (e.g. <A HREF = "pair_lj.html">pair_style
-lj/cut/coul/long</A>).  The CHARMM potentials go to 0.0 at
-the cutoff (e.g. <A HREF = "pair_charmm.html">pair_style lj/charmm/coul/charmm</A>),
-as do the GROMACS potentials (e.g. <A HREF = "pair_gromacs.html">pair_style
-lj/gromacs</A>).
-</P>
-<P>If a soft potential (<A HREF = "pair_soft.html">pair_style soft</A>) is used the
-Astop value is used for the prefactor (no time dependence).
-</P>
-<P>The <A HREF = "fix_box_relax.html">fix box/relax</A> command can be used to apply an
+long-range component are used (e.g. <a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/coul/long</em></a>).  The CHARMM potentials go to 0.0 at
+the cutoff (e.g. <a class="reference internal" href="pair_charmm.html"><em>pair_style lj/charmm/coul/charmm</em></a>),
+as do the GROMACS potentials (e.g. <a class="reference internal" href="pair_gromacs.html"><em>pair_style lj/gromacs</em></a>).</p>
+<p>If a soft potential (<a class="reference internal" href="pair_soft.html"><em>pair_style soft</em></a>) is used the
+Astop value is used for the prefactor (no time dependence).</p>
+<p>The <a class="reference internal" href="fix_box_relax.html"><em>fix box/relax</em></a> command can be used to apply an
 external pressure to the simulation box and allow it to shrink/expand
-during the minimization.
-</P>
-<P>Only a few other fixes (typically those that apply force constraints)
+during the minimization.</p>
+<p>Only a few other fixes (typically those that apply force constraints)
 are invoked during minimization.  See the doc pages for individual
-<A HREF = "fix.html">fix</A> commands to see which ones are relevant.  Current
-examples of fixes that can be used include:
-</P>
-<UL><LI><A HREF = "fix_addforce.html">fix addforce</A>
-<LI><A HREF = "fix_addtorque.html">fix addtorque</A>
-<LI><A HREF = "fix_efield.html">fix efield</A>
-<LI><A HREF = "fix_enforce2d.html">fix enforce2d</A>
-<LI><A HREF = "fix_indent.html">fix indent</A>
-<LI><A HREF = "fix_lineforce.html">fix lineforce</A>
-<LI><A HREF = "fix_planeforce.html">fix planeforce</A>
-<LI><A HREF = "fix_setforce.html">fix setforce</A>
-<LI><A HREF = "fix_spring.html">fix spring</A>
-<LI><A HREF = "fix_spring_self.html">fix spring/self</A>
-<LI><A HREF = "fix_viscous.html">fix viscous</A>
-<LI><A HREF = "fix_wall.html">fix wall</A>
-<LI><A HREF = "fix_wall_region.html">fix wall/region</A> 
-</UL>
-<P>IMPORTANT NOTE: Some fixes which are invoked during minimization have
+<a class="reference internal" href="fix.html"><em>fix</em></a> commands to see which ones are relevant.  Current
+examples of fixes that can be used include:</p>
+<ul class="simple">
+<li><a class="reference internal" href="fix_addforce.html"><em>fix addforce</em></a></li>
+<li><a class="reference internal" href="fix_addtorque.html"><em>fix addtorque</em></a></li>
+<li><a class="reference internal" href="fix_efield.html"><em>fix efield</em></a></li>
+<li><a class="reference internal" href="fix_enforce2d.html"><em>fix enforce2d</em></a></li>
+<li><a class="reference internal" href="fix_indent.html"><em>fix indent</em></a></li>
+<li><a class="reference internal" href="fix_lineforce.html"><em>fix lineforce</em></a></li>
+<li><a class="reference internal" href="fix_planeforce.html"><em>fix planeforce</em></a></li>
+<li><a class="reference internal" href="fix_setforce.html"><em>fix setforce</em></a></li>
+<li><a class="reference internal" href="fix_spring.html"><em>fix spring</em></a></li>
+<li><a class="reference internal" href="fix_spring_self.html"><em>fix spring/self</em></a></li>
+<li><a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a></li>
+<li><a class="reference internal" href="fix_wall.html"><em>fix wall</em></a></li>
+<li><a class="reference internal" href="fix_wall_region.html"><em>fix wall/region</em></a></li>
+</ul>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Some fixes which are invoked during minimization have
 an associated potential energy.  For that energy to be included in the
 total potential energy of the system (the quantity being minimized),
-you MUST enable the <A HREF = "fix_modify.html">fix_modify</A> <I>energy</I> option for
-that fix.  The doc pages for individual <A HREF = "fix.html">fix</A> commands
-specify if this should be done.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>Features that are not yet implemented are listed here, in case someone
-knows how they could be coded:
-</P>
-<P>It is an error to use <A HREF = "fix_shake.html">fix shake</A> with minimization
+you MUST enable the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> <em>energy</em> option for
+that fix.  The doc pages for individual <a class="reference internal" href="fix.html"><em>fix</em></a> commands
+specify if this should be done.</p>
+</div>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>Features that are not yet implemented are listed here, in case someone
+knows how they could be coded:</p>
+<p>It is an error to use <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> with minimization
 because it turns off bonds that should be included in the potential
 energy of the system.  The effect of a fix shake can be approximated
 during a minimization by using stiff spring constants for the bonds
 and/or angles that would normally be constrained by the SHAKE
-algorithm.
-</P>
-<P><A HREF = "fix_rigid.html">Fix rigid</A> is also not supported by minimization.  It
+algorithm.</p>
+<p><a class="reference internal" href="fix_rigid.html"><em>Fix rigid</em></a> is also not supported by minimization.  It
 is not an error to have it defined, but the energy minimization will
 not keep the defined body(s) rigid during the minimization.  Note that
 if bonds, angles, etc internal to a rigid body have been turned off
-(e.g. via <A HREF = "neigh_modify.html">neigh_modify exclude</A>), they will not
+(e.g. via <a class="reference internal" href="neigh_modify.html"><em>neigh_modify exclude</em></a>), they will not
 contribute to the potential energy which is probably not what is
-desired.
-</P>
-<P>Pair potentials that produce torque on a particle (e.g. <A HREF = "pair_gran.html">granular
-potentials</A> or the <A HREF = "pair_gayberne.html">GayBerne
-potential</A> for ellipsoidal particles) are not
+desired.</p>
+<p>Pair potentials that produce torque on a particle (e.g. <a class="reference internal" href="pair_gran.html"><em>granular potentials</em></a> or the <a class="reference internal" href="pair_gayberne.html"><em>GayBerne potential</em></a> for ellipsoidal particles) are not
 relaxed by a minimization.  More specifically, radial relaxations are
 induced, but no rotations are induced by a minimization, so such a
-system will not fully relax.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "min_modify.html">min_modify</A>, <A HREF = "min_style.html">min_style</A>,
-<A HREF = "run_style.html">run_style</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+system will not fully relax.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="min_modify.html"><em>min_modify</em></a>, <a class="reference internal" href="min_style.html"><em>min_style</em></a>,
+<a class="reference internal" href="run_style.html"><em>run_style</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
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+  
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diff --git a/doc/molecule.html b/doc/molecule.html
index 15f8df52c9..76ffe8d40d 100644
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+++ b/doc/molecule.html
@@ -1,444 +1,579 @@
-<HTML>
-<CENTER><<A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>molecule command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>molecule ID file1 file2 ... keyword values ... 
-</PRE>
-<UL><LI>ID = user-assigned name for the molecule template 
-
-<LI>file1,file2,... = names of files containing molecule descriptions 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>offset</I> 
-
-<PRE>  <I>offset</I> values = toff boff aoff doff ioff
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+      
+    <li>molecule command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="molecule-command">
+<span id="index-0"></span><h1>molecule command<a class="headerlink" href="#molecule-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>molecule ID file1 file2 ... keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID = user-assigned name for the molecule template</li>
+<li>file1,file2,... = names of files containing molecule descriptions</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>offset</em></li>
+</ul>
+<pre class="literal-block">
+<em>offset</em> values = toff boff aoff doff ioff
     toff = offset to add to atom types
     boff = offset to add to bond types
     aoff = offset to add to angle types
     doff = offset to add to dihedral types
-    ioff = offset to add to improper types 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>molecule 1 mymol
+    ioff = offset to add to improper types
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>molecule 1 mymol
 molecule 1 co2.txt h2o.txt
 molecule CO2 co2.txt
-molecule 1 mymol offset 6 9 18 23 14 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Define a molecule template that can be used as part of other LAMMPS
+molecule 1 mymol offset 6 9 18 23 14
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Define a molecule template that can be used as part of other LAMMPS
 commands, typically to define a collection of particles as a bonded
 molecule or a rigid body.  Commands that currently use molecule
-templates include:
-</P>
-<UL><LI><A HREF = "fix_deposit.html">fix deposit</A>
-<LI><A HREF = "fix_pour.html">fix pour</A>
-<LI><A HREF = "fix_rigid.html">fix rigid/small</A>
-<LI><A HREF = "fix_shake.html">fix shake</A>
-<LI><A HREF = "fix_gcmc.html">fix gcmc</A>
-<LI><A HREF = "create_atoms.html">create_atoms</A> 
-<LI><A HREF = "atom_style.html">atom_style template</A> 
-</UL>
-<P>The ID of a molecule template can only contain alphanumeric characters
-and underscores.
-</P>
-<P>A single template can contain multiple molecules, listed one per file.
+templates include:</p>
+<ul class="simple">
+<li><a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a></li>
+<li><a class="reference internal" href="fix_pour.html"><em>fix pour</em></a></li>
+<li><a class="reference internal" href="fix_rigid.html"><em>fix rigid/small</em></a></li>
+<li><a class="reference internal" href="fix_shake.html"><em>fix shake</em></a></li>
+<li><a class="reference internal" href="fix_gcmc.html"><em>fix gcmc</em></a></li>
+<li><a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a></li>
+<li><a class="reference internal" href="atom_style.html"><em>atom_style template</em></a></li>
+</ul>
+<p>The ID of a molecule template can only contain alphanumeric characters
+and underscores.</p>
+<p>A single template can contain multiple molecules, listed one per file.
 Many of the commands listed above currently use only the first
 molecule in the template, and will issue a warning if the template
-contains multiple molecules.  The <A HREF = "atom_style.html">atom_style
-template</A> command allows multiple-molecule templates
-to define a system with more than one templated molecule.
-</P>
-<P>The optional <I>offset</I> keyword adds the specified offset values to the
+contains multiple molecules.  The <a class="reference internal" href="atom_style.html"><em>atom_style template</em></a> command allows multiple-molecule templates
+to define a system with more than one templated molecule.</p>
+<p>The optional <em>offset</em> keyword adds the specified offset values to the
 atom types, bond types, angle types, dihedral types, and improper
-types as they are read from the molecule file.  E.g. if <I>toff</I> = 2,
+types as they are read from the molecule file.  E.g. if <em>toff</em> = 2,
 and the file uses atom types 1,2,3, then each created molecule will
 have atom types 3,4,5.  This is to make it easy to use the same
 molecule template file in different simulations.  Note that the same
 offsets are applied to the molecules in all specified files.  All five
 offset values must be speicified, but individual values will be
 ignored if the molecule template does not use that attribute (e.g. no
-bonds).
-</P>
-<P>IMPORTANT NOTE: This command can be used to define molecules with
+bonds).</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">This command can be used to define molecules with
 bonds, angles, dihedrals, imporopers, or special bond lists of
 neighbors within a molecular topology, so that you can later add the
 molecules to your simulation, via one or more of the commands listed
 above.  If such molecules do not already exist when LAMMPS creates the
-simulation box, via the <A HREF = "create_box.html">create_box</A> or
-<A HREF = "read_data.html">read_data</A> command, when you later add them you may
+simulation box, via the <a class="reference internal" href="create_box.html"><em>create_box</em></a> or
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command, when you later add them you may
 overflow the pre-allocated data structures which store molecular
 topology information with each atom, and an error will be generated.
-Both the <A HREF = "create_box.html">create_box</A> command and the data files read
-by the <A HREF = "read_data.html">read_data</A> command have "extra" options which
+Both the <a class="reference internal" href="create_box.html"><em>create_box</em></a> command and the data files read
+by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command have &#8220;extra&#8221; options which
 insure space is allocated for storing topology info for molecules that
-are added later.
-</P>
-<P>The format of an individual molecule file is similar to the data file
-read by the <A HREF = "read_data.html">read_data</A> commands, and is as follows.
-</P>
-<P>A molecule file has a header and a body.  The header appears first.
+are added later.</p>
+</div>
+<p>The format of an individual molecule file is similar to the data file
+read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> commands, and is as follows.</p>
+<p>A molecule file has a header and a body.  The header appears first.
 The first line of the header is always skipped; it typically contains
 a description of the file.  Then lines are read one at a time.  Lines
-can have a trailing comment starting with '#' that is ignored.  If the
+can have a trailing comment starting with &#8216;#&#8217; that is ignored.  If the
 line is blank (only whitespace after comment is deleted), it is
 skipped.  If the line contains a header keyword, the corresponding
-value(s) is read from the line.  If it doesn't contain a header
-keyword, the line begins the body of the file.
-</P>
-<P>The body of the file contains zero or more sections.  The first line
+value(s) is read from the line.  If it doesn&#8217;t contain a header
+keyword, the line begins the body of the file.</p>
+<p>The body of the file contains zero or more sections.  The first line
 of a section has only a keyword.  The next line is skipped.  The
 remaining lines of the section contain values.  The number of lines
 depends on the section keyword as described below.  Zero or more blank
 lines can be used between sections.  Sections can appear in any order,
-with a few exceptions as noted below.
-</P>
-<P>These are the recognized header keywords.  Header lines can come in
+with a few exceptions as noted below.</p>
+<p>These are the recognized header keywords.  Header lines can come in
 any order.  The numeric value(s) are read from the beginning of the
 line.  The keyword should appear at the end of the line.  All these
 settings have default values, as explained below.  A line need only
-appear if the value(s) are different than the default.
-</P>
-<UL><LI>N <I>atoms</I> = # of atoms N in molecule, default = 0
-<LI>Nb <I>bonds</I> = # of bonds Nb in molecule, default = 0
-<LI>Na <I>angles</I> = # of angles Na in molecule, default = 0
-<LI>Nd <I>dihedrals</I> = # of dihedrals Nd in molecule, default = 0
-<LI>Ni <I>impropers</I> = # of impropers Ni in molecule, default = 0
-<LI>Mtotal <I>mass</I> = total mass of molecule
-<LI>Xc Yc Zc <I>com</I> = coordinates of center-of-mass of molecule
-<LI>Ixx Iyy Izz Ixy Ixz Iyz <I>inertia</I> = 6 components of inertia tensor of molecule 
-</UL>
-<P>For <I>mass</I>, <I>com</I>, and <I>inertia</I>, the default is for LAMMPS to
+appear if the value(s) are different than the default.</p>
+<ul class="simple">
+<li>N <em>atoms</em> = # of atoms N in molecule, default = 0</li>
+<li>Nb <em>bonds</em> = # of bonds Nb in molecule, default = 0</li>
+<li>Na <em>angles</em> = # of angles Na in molecule, default = 0</li>
+<li>Nd <em>dihedrals</em> = # of dihedrals Nd in molecule, default = 0</li>
+<li>Ni <em>impropers</em> = # of impropers Ni in molecule, default = 0</li>
+<li>Mtotal <em>mass</em> = total mass of molecule</li>
+<li>Xc Yc Zc <em>com</em> = coordinates of center-of-mass of molecule</li>
+<li>Ixx Iyy Izz Ixy Ixz Iyz <em>inertia</em> = 6 components of inertia tensor of molecule</li>
+</ul>
+<p>For <em>mass</em>, <em>com</em>, and <em>inertia</em>, the default is for LAMMPS to
 calculate this quantity itself if needed, assuming the molecules
 consists of a set of point particles or finite-size particles (with a
 non-zero diameter) that do not overlap.  If finite-size particles in
 the molecule do overlap, LAMMPS will not account for the overlap
 effects when calculating any of these 3 quantities, so you should
-pre-compute them yourself and list the values in the file.
-</P>
-<P>The mass and center-of-mass coordinates (Xc,Yc,Zc) are
+pre-compute them yourself and list the values in the file.</p>
+<p>The mass and center-of-mass coordinates (Xc,Yc,Zc) are
 self-explanatory.  The 6 moments of inertia (ixx,iyy,izz,ixy,ixz,iyz)
 should be the values consistent with the current orientation of the
 rigid body around its center of mass.  The values are with respect to
 the simulation box XYZ axes, not with respect to the prinicpal axes of
 the rigid body itself.  LAMMPS performs the latter calculation
-internally.
-</P>
-<P>These are the allowed section keywords for the body of the file.
-</P>
-<UL><LI><I>Coords, Types, Charges, Diameters, Masses</I> = atom-property sections 
-<LI><I>Bonds, Angles, Dihedrals, Impropers</I> = molecular topology sections 
-<LI><I>Special Bond Counts, Special Bonds</I> = special neighbor info
-<LI><I>Shake Flags, Shake Atoms, Shake Bond Types</I> = SHAKE info 
-</UL>
-<P>If a Bonds section is specified then the Special Bond Counts and
+internally.</p>
+<p>These are the allowed section keywords for the body of the file.</p>
+<ul class="simple">
+<li><em>Coords, Types, Charges, Diameters, Masses</em> = atom-property sections</li>
+<li><em>Bonds, Angles, Dihedrals, Impropers</em> = molecular topology sections</li>
+<li><em>Special Bond Counts, Special Bonds</em> = special neighbor info</li>
+<li><em>Shake Flags, Shake Atoms, Shake Bond Types</em> = SHAKE info</li>
+</ul>
+<p>If a Bonds section is specified then the Special Bond Counts and
 Special Bonds sections can also be used, if desired, to explicitly
 list the 1-2, 1-3, 1-4 neighbors within the molecule topology (see
 details below).  This is optional since if these sections are not
 included, LAMMPS will auto-generate this information.  Note that
 LAMMPS uses this info to properly exclude or weight bonded pairwise
 interactions between bonded atoms.  See the
-<A HREF = "special_bonds.html">special_bonds</A> command for more details.  One
+<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command for more details.  One
 reason to list the special bond info explicitly is for the
-<A HREF = "tutorial_drude.html">thermalized Drude oscillator model</A> which treats
+<a class="reference internal" href="tutorial_drude.html"><em>thermalized Drude oscillator model</em></a> which treats
 the bonds between nuclear cores and Drude electrons in a different
-manner.
-</P>
-<P>IMPORTANT NOTE: Whether a section is required depends on how the
+manner.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Whether a section is required depends on how the
 molecule template is used by other LAMMPS commands.  For example, to
-add a molecule via the <A HREF = "fix_deposit.html">fix deposit</A> command, the
+add a molecule via the <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a> command, the
 Coords and Types sections are required.  To add a rigid body via the
-<A HREF = "fix_pout.html">fix pour</A> command, the Bonds (Angles, etc) sections are
+<code class="xref doc docutils literal"><span class="pre">fix</span> <span class="pre">pour</span></code> command, the Bonds (Angles, etc) sections are
 not required, since the molecule will be treated as a rigid body.
-Some sections are optional.  For example, the <A HREF = "fix_pour.html">fix pour</A>
-command can be used to add "molecules" which are clusters of
+Some sections are optional.  For example, the <a class="reference internal" href="fix_pour.html"><em>fix pour</em></a>
+command can be used to add &#8220;molecules&#8221; which are clusters of
 finite-size granular particles.  If the Diameters section is not
 specified, each particle in the molecule will have a default diameter
 of 1.0.  See the doc pages for LAMMPS commands that use molecule
-templates for more details.
-</P>
-<P>Each section is listed below in alphabetic order.  The format of each
+templates for more details.</p>
+</div>
+<p>Each section is listed below in alphabetic order.  The format of each
 section is described including the number of lines it must contain and
 rules (if any) for whether it can appear in the data file.  In each
 case the ID is ignored; it is simply included for readability, and
 should be a number from 1 to Nlines for the section, indicating which
 atom (or bond, etc) the entry applies to.  The lines are assumed to be
-listed in order from 1 to Nlines, but LAMMPS does not check for this.
-</P>
-<HR>
-
-<P><I>Coords</I> section:
-</P>
-<UL><LI>one line per atom
-<LI>line syntax: ID x y z
-<LI>x,y,z = coordinate of atom 
-</UL>
-<HR>
-
-<P><I>Types</I> section:
-</P>
-<UL><LI>one line per atom
-<LI>line syntax: ID type
-<LI>type = atom type of atom 
-</UL>
-<HR>
-
-<P><I>Charges</I> section:
-</P>
-<UL><LI>one line per atom
-<LI>line syntax: ID q
-<LI>q = charge on atom 
-</UL>
-<P>This section is only allowed for <A HREF = "atom_style.html">atom styles</A> that
+listed in order from 1 to Nlines, but LAMMPS does not check for this.</p>
+<hr class="docutils" />
+<p><em>Coords</em> section:</p>
+<ul class="simple">
+<li>one line per atom</li>
+<li>line syntax: ID x y z</li>
+<li>x,y,z = coordinate of atom</li>
+</ul>
+<hr class="docutils" />
+<p><em>Types</em> section:</p>
+<ul class="simple">
+<li>one line per atom</li>
+<li>line syntax: ID type</li>
+<li>type = atom type of atom</li>
+</ul>
+<hr class="docutils" />
+<p><em>Charges</em> section:</p>
+<ul class="simple">
+<li>one line per atom</li>
+<li>line syntax: ID q</li>
+<li>q = charge on atom</li>
+</ul>
+<p>This section is only allowed for <a class="reference internal" href="atom_style.html"><em>atom styles</em></a> that
 support charge.  If this section is not included, the default charge
-on each atom in the molecule is 0.0.
-</P>
-<HR>
-
-<P><I>Diameters</I> section:
-</P>
-<UL><LI>one line per atom
-<LI>line syntax: ID diam
-<LI>diam = diameter of atom 
-</UL>
-<P>This section is only allowed for <A HREF = "atom_style.html">atom styles</A> that
+on each atom in the molecule is 0.0.</p>
+<hr class="docutils" />
+<p><em>Diameters</em> section:</p>
+<ul class="simple">
+<li>one line per atom</li>
+<li>line syntax: ID diam</li>
+<li>diam = diameter of atom</li>
+</ul>
+<p>This section is only allowed for <a class="reference internal" href="atom_style.html"><em>atom styles</em></a> that
 support finite-size spherical particles, e.g. atom_style sphere.  If
-not listed, the default diameter of each atom in the molecule is 1.0.
-</P>
-<HR>
-
-<P><I>Masses</I> section:
-</P>
-<UL><LI>one line per atom
-<LI>line syntax: ID mass
-<LI>mass = mass of atom 
-</UL>
-<P>This section is only allowed for <A HREF = "atom_style.html">atom styles</A> that
+not listed, the default diameter of each atom in the molecule is 1.0.</p>
+<hr class="docutils" />
+<p><em>Masses</em> section:</p>
+<ul class="simple">
+<li>one line per atom</li>
+<li>line syntax: ID mass</li>
+<li>mass = mass of atom</li>
+</ul>
+<p>This section is only allowed for <a class="reference internal" href="atom_style.html"><em>atom styles</em></a> that
 support per-atom mass, as opposed to per-type mass.  See the
-<A HREF = "mass.html">mass</A> command for details.  If this section is not
+<a class="reference internal" href="mass.html"><em>mass</em></a> command for details.  If this section is not
 included, the default mass for each atom is derived from its volume
 (see Diameters section) and a default density of 1.0, in
-<A HREF = "units.html">units</A> of mass/volume.
-</P>
-<HR>
-
-<P><I>Bonds</I> section:
-</P>
-<UL><LI>one line per bond
-<LI>line syntax: ID type atom1 atom2
-<LI>type = bond type (1-Nbondtype)
-<LI>atom1,atom2 = IDs of atoms in bond 
-</UL>
-<P>The IDs for the two atoms in each bond should be values
-from 1 to Natoms, where Natoms = # of atoms in the molecule.
-</P>
-<HR>
-
-<P><I>Angles</I> section:
-</P>
-<UL><LI>one line per angle
-<LI>line syntax: ID type atom1 atom2 atom3
-<LI>type = angle type (1-Nangletype)
-<LI>atom1,atom2,atom3 = IDs of atoms in angle 
-</UL>
-<P>The IDs for the three atoms in each angle should be values from 1 to
+<a class="reference internal" href="units.html"><em>units</em></a> of mass/volume.</p>
+<hr class="docutils" />
+<p><em>Bonds</em> section:</p>
+<ul class="simple">
+<li>one line per bond</li>
+<li>line syntax: ID type atom1 atom2</li>
+<li>type = bond type (1-Nbondtype)</li>
+<li>atom1,atom2 = IDs of atoms in bond</li>
+</ul>
+<p>The IDs for the two atoms in each bond should be values
+from 1 to Natoms, where Natoms = # of atoms in the molecule.</p>
+<hr class="docutils" />
+<p><em>Angles</em> section:</p>
+<ul class="simple">
+<li>one line per angle</li>
+<li>line syntax: ID type atom1 atom2 atom3</li>
+<li>type = angle type (1-Nangletype)</li>
+<li>atom1,atom2,atom3 = IDs of atoms in angle</li>
+</ul>
+<p>The IDs for the three atoms in each angle should be values from 1 to
 Natoms, where Natoms = # of atoms in the molecule.  The 3 atoms are
 ordered linearly within the angle.  Thus the central atom (around
-which the angle is computed) is the atom2 in the list.
-</P>
-<HR>
-
-<P><I>Dihedrals</I> section:
-</P>
-<UL><LI>one line per dihedral
-<LI>line syntax: ID type atom1 atom2 atom3 atom4
-<LI>type = dihedral type (1-Ndihedraltype)
-<LI>atom1,atom2,atom3,atom4 = IDs of atoms in dihedral 
-</UL>
-<P>The IDs for the four atoms in each dihedral should be values from 1 to
+which the angle is computed) is the atom2 in the list.</p>
+<hr class="docutils" />
+<p><em>Dihedrals</em> section:</p>
+<ul class="simple">
+<li>one line per dihedral</li>
+<li>line syntax: ID type atom1 atom2 atom3 atom4</li>
+<li>type = dihedral type (1-Ndihedraltype)</li>
+<li>atom1,atom2,atom3,atom4 = IDs of atoms in dihedral</li>
+</ul>
+<p>The IDs for the four atoms in each dihedral should be values from 1 to
 Natoms, where Natoms = # of atoms in the molecule.  The 4 atoms are
-ordered linearly within the dihedral.
-</P>
-<HR>
-
-<P><I>Impropers</I> section:
-</P>
-<UL><LI>one line per improper
-<LI>line syntax: ID type atom1 atom2 atom3 atom4
-<LI>type = improper type (1-Nimpropertype)
-<LI>atom1,atom2,atom3,atom4 = IDs of atoms in improper 
-</UL>
-<P>The IDs for the four atoms in each improper should be values from 1 to
+ordered linearly within the dihedral.</p>
+<hr class="docutils" />
+<p><em>Impropers</em> section:</p>
+<ul class="simple">
+<li>one line per improper</li>
+<li>line syntax: ID type atom1 atom2 atom3 atom4</li>
+<li>type = improper type (1-Nimpropertype)</li>
+<li>atom1,atom2,atom3,atom4 = IDs of atoms in improper</li>
+</ul>
+<p>The IDs for the four atoms in each improper should be values from 1 to
 Natoms, where Natoms = # of atoms in the molecule.  The ordering of
 the 4 atoms determines the definition of the improper angle used in
-the formula for the defined <A HREF = "improper_style.html">improper style</A>.  See
-the doc pages for individual styles for details.
-</P>
-<HR>
-
-<P><I>Special Bond Counts</I> section:
-</P>
-<UL><LI>one line per atom
-<LI>line syntax: ID N1 N2 N3
-<LI>N1 = # of 1-2 bonds
-<LI>N2 = # of 1-3 bonds
-<LI>N3 = # of 1-4 bonds 
-</UL>
-<P>N1, N2, N3 are the number of 1-2, 1-3, 1-4 neighbors respectively of
+the formula for the defined <a class="reference internal" href="improper_style.html"><em>improper style</em></a>.  See
+the doc pages for individual styles for details.</p>
+<hr class="docutils" />
+<p><em>Special Bond Counts</em> section:</p>
+<ul class="simple">
+<li>one line per atom</li>
+<li>line syntax: ID N1 N2 N3</li>
+<li>N1 = # of 1-2 bonds</li>
+<li>N2 = # of 1-3 bonds</li>
+<li>N3 = # of 1-4 bonds</li>
+</ul>
+<p>N1, N2, N3 are the number of 1-2, 1-3, 1-4 neighbors respectively of
 this atom within the topology of the molecule.  See the
-<A HREF = "special_bonds.html">special_bonds</A> doc page for more discussion of
+<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> doc page for more discussion of
 1-2, 1-3, 1-4 neighbors.  If this section appears, the Special Bonds
 section must also appear.  If this section is not specied, the
-atoms in the molecule will have no special bonds.
-</P>
-<HR>
-
-<P><I>Special Bonds</I> section:
-</P>
-<UL><LI>one line per atom
-<LI>line syntax: ID a b c d ...
-<LI>a,b,c,d,... = IDs of atoms in N1+N2+N3 special bonds 
-</UL>
-<P>A, b, c, d, etc are the IDs of the n1+n2+n3 atoms that are 1-2, 1-3,
+atoms in the molecule will have no special bonds.</p>
+<hr class="docutils" />
+<p><em>Special Bonds</em> section:</p>
+<ul class="simple">
+<li>one line per atom</li>
+<li>line syntax: ID a b c d ...</li>
+<li>a,b,c,d,... = IDs of atoms in N1+N2+N3 special bonds</li>
+</ul>
+<p>A, b, c, d, etc are the IDs of the n1+n2+n3 atoms that are 1-2, 1-3,
 1-4 neighbors of this atom.  The IDs should be values from 1 to
 Natoms, where Natoms = # of atoms in the molecule.  The first N1
 values should be the 1-2 neighbors, the next N2 should be the 1-3
 neighbors, the last N3 should be the 1-4 neighbors.  No atom ID should
-appear more than once.  See the <A HREF = "special_bonds.html">special_bonds</A> doc
+appear more than once.  See the <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> doc
 page for more discussion of 1-2, 1-3, 1-4 neighbors.  If this section
 appears, the Special Bond Counts section must also appear.  If this
 section is not specied, the atoms in the molecule will have no special
-bonds.
-</P>
-<HR>
-
-<P><I>Shake Flags</I> section:
-</P>
-<UL><LI>one line per atom
-<LI>line syntax: ID flag
-<LI>flag = 0,1,2,3,4 
-</UL>
-<P>This section is only needed when molecules created using the template
-will be constrained by SHAKE via the "fix shake" command.  The other
-two Shake sections must also appear in the file, following this one.
-</P>
-<P>The meaning of the flag for each atom is as follows.  See the <A HREF = "fix_shake.html">fix
-shake</A> doc page for a further description of SHAKE
-clusters.
-</P>
-<UL><LI>0 = not part of a SHAKE cluster
-<LI>1 = part of a SHAKE angle cluster (two bonds and the angle they form)
-<LI>2 = part of a 2-atom SHAKE cluster with a single bond
-<LI>3 = part of a 3-atom SHAKE cluster with two bonds
-<LI>4 = part of a 4-atom SHAKE cluster with three bonds 
-</UL>
-<HR>
-
-<P><I>Shake Atoms</I> section:
-</P>
-<UL><LI>one line per atom
-<LI>line syntax: ID a b c d
-<LI>a,b,c,d = IDs of atoms in cluster 
-</UL>
-<P>This section is only needed when molecules created using the template
-will be constrained by SHAKE via the "fix shake" command.  The other
-two Shake sections must also appear in the file.
-</P>
-<P>The a,b,c,d values are atom IDs (from 1 to Natoms) for all the atoms
+bonds.</p>
+<hr class="docutils" />
+<p><em>Shake Flags</em> section:</p>
+<ul class="simple">
+<li>one line per atom</li>
+<li>line syntax: ID flag</li>
+<li>flag = 0,1,2,3,4</li>
+</ul>
+<p>This section is only needed when molecules created using the template
+will be constrained by SHAKE via the &#8220;fix shake&#8221; command.  The other
+two Shake sections must also appear in the file, following this one.</p>
+<p>The meaning of the flag for each atom is as follows.  See the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> doc page for a further description of SHAKE
+clusters.</p>
+<ul class="simple">
+<li>0 = not part of a SHAKE cluster</li>
+<li>1 = part of a SHAKE angle cluster (two bonds and the angle they form)</li>
+<li>2 = part of a 2-atom SHAKE cluster with a single bond</li>
+<li>3 = part of a 3-atom SHAKE cluster with two bonds</li>
+<li>4 = part of a 4-atom SHAKE cluster with three bonds</li>
+</ul>
+<hr class="docutils" />
+<p><em>Shake Atoms</em> section:</p>
+<ul class="simple">
+<li>one line per atom</li>
+<li>line syntax: ID a b c d</li>
+<li>a,b,c,d = IDs of atoms in cluster</li>
+</ul>
+<p>This section is only needed when molecules created using the template
+will be constrained by SHAKE via the &#8220;fix shake&#8221; command.  The other
+two Shake sections must also appear in the file.</p>
+<p>The a,b,c,d values are atom IDs (from 1 to Natoms) for all the atoms
 in the SHAKE cluster that this atom belongs to.  The number of values
 that must appear is determined by the shake flag for the atom (see the
 Shake Flags section above).  All atoms in a particular cluster should
-list their a,b,c,d values identically.
-</P>
-<P>If flag = 0, no a,b,c,d values are listed on the line, just the
-(ignored) ID.
-</P>
-<P>If flag = 1, a,b,c are listed, where a = ID of central atom in the
-angle, and b,c the other two atoms in the angle.
-</P>
-<P>If flag = 2, a,b are listed, where a = ID of atom in bond with the the
-lowest ID, and b = ID of atom in bond with the highest ID.
-</P>
-<P>If flag = 3, a,b,c are listed, where a = ID of central atom,
-and b,c = IDs of other two atoms bonded to the central atom.
-</P>
-<P>If flag = 4, a,b,c,d are listed, where a = ID of central atom,
-and b,c,d = IDs of other three atoms bonded to the central atom.
-</P>
-<P>See the <A HREF = "fix_shake.html">fix shake</A> doc page for a further description
-of SHAKE clusters.
-</P>
-<HR>
-
-<P><I>Shake Bond Types</I> section:
-</P>
-<UL><LI>one line per atom
-<LI>line syntax: ID a b c
-<LI>a,b,c = bond types (or angle type) of bonds (or angle) in cluster 
-</UL>
-<P>This section is only needed when molecules created using the template
-will be constrained by SHAKE via the "fix shake" command.  The other
-two Shake sections must also appear in the file.
-</P>
-<P>The a,b,c values are bond types (from 1 to Nbondtypes) for all bonds
+list their a,b,c,d values identically.</p>
+<p>If flag = 0, no a,b,c,d values are listed on the line, just the
+(ignored) ID.</p>
+<p>If flag = 1, a,b,c are listed, where a = ID of central atom in the
+angle, and b,c the other two atoms in the angle.</p>
+<p>If flag = 2, a,b are listed, where a = ID of atom in bond with the the
+lowest ID, and b = ID of atom in bond with the highest ID.</p>
+<p>If flag = 3, a,b,c are listed, where a = ID of central atom,
+and b,c = IDs of other two atoms bonded to the central atom.</p>
+<p>If flag = 4, a,b,c,d are listed, where a = ID of central atom,
+and b,c,d = IDs of other three atoms bonded to the central atom.</p>
+<p>See the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> doc page for a further description
+of SHAKE clusters.</p>
+<hr class="docutils" />
+<p><em>Shake Bond Types</em> section:</p>
+<ul class="simple">
+<li>one line per atom</li>
+<li>line syntax: ID a b c</li>
+<li>a,b,c = bond types (or angle type) of bonds (or angle) in cluster</li>
+</ul>
+<p>This section is only needed when molecules created using the template
+will be constrained by SHAKE via the &#8220;fix shake&#8221; command.  The other
+two Shake sections must also appear in the file.</p>
+<p>The a,b,c values are bond types (from 1 to Nbondtypes) for all bonds
 in the SHAKE cluster that this atom belongs to.  The number of values
 that must appear is determined by the shake flag for the atom (see the
 Shake Flags section above).  All atoms in a particular cluster should
-list their a,b,c values identically.
-</P>
-<P>If flag = 0, no a,b,c values are listed on the line, just the
-(ignored) ID.
-</P>
-<P>If flag = 1, a,b,c are listed, where a = bondtype of the bond between
+list their a,b,c values identically.</p>
+<p>If flag = 0, no a,b,c values are listed on the line, just the
+(ignored) ID.</p>
+<p>If flag = 1, a,b,c are listed, where a = bondtype of the bond between
 the central atom and the first non-central atom (value b in the Shake
 Atoms section), b = bondtype of the bond between the central atom and
 the 2nd non-central atom (value c in the Shake Atoms section), and c =
-the angle type (1 to Nangletypes) of the angle between the 3 atoms.
-</P>
-<P>If flag = 2, only a is listed, where a = bondtype of the bond between
-the 2 atoms in the cluster.
-</P>
-<P>If flag = 3, a,b are listed, where a = bondtype of the bond between
+the angle type (1 to Nangletypes) of the angle between the 3 atoms.</p>
+<p>If flag = 2, only a is listed, where a = bondtype of the bond between
+the 2 atoms in the cluster.</p>
+<p>If flag = 3, a,b are listed, where a = bondtype of the bond between
 the central atom and the first non-central atom (value b in the Shake
 Atoms section), and b = bondtype of the bond between the central atom
-and the 2nd non-central atom (value c in the Shake Atoms section).
-</P>
-<P>If flag = 4, a,b,c are listed, where a = bondtype of the bond between
+and the 2nd non-central atom (value c in the Shake Atoms section).</p>
+<p>If flag = 4, a,b,c are listed, where a = bondtype of the bond between
 the central atom and the first non-central atom (value b in the Shake
 Atoms section), b = bondtype of the bond between the central atom and
 the 2nd non-central atom (value c in the Shake Atoms section), and c =
 bondtype of the bond between the central atom and the 3rd non-central
-atom (value d in the Shake Atoms section).
-</P>
-<P>See the <A HREF = "fix_shake.html">fix shake</A> doc page for a further description
-of SHAKE clusters.
-</P>
-<HR>
+atom (value d in the Shake Atoms section).</p>
+<p>See the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> doc page for a further description
+of SHAKE clusters.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a>, <a class="reference internal" href="fix_pour.html"><em>fix pour</em></a>,
+<a class="reference internal" href="fix_gcmc.html"><em>fix_gcmc</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The default keyword value is offset 0 0 0 0 0.</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_deposit.html">fix deposit</A>, <A HREF = "fix_pour.html">fix pour</A>,
-<A HREF = "fix_gcmc.html">fix_gcmc</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The default keyword value is offset 0 0 0 0 0.
-</P>
-</HTML>
+
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+++ b/doc/neb.html
@@ -1,91 +1,205 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>neb command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>neb etol ftol N1 N2 Nevery file-style arg 
-</PRE>
-<UL><LI>etol = stopping tolerance for energy (energy units) 
-
-<LI>ftol = stopping tolerance for force (force units) 
-
-<LI>N1 = max # of iterations (timesteps) to run initial NEB 
-
-<LI>N2 = max # of iterations (timesteps) to run barrier-climbing NEB 
-
-<LI>Nevery = print replica energies and reaction coordinates every this many timesteps 
-
-<LI>file-style= <I>final</I> or <I>each</I> or <I>none</I> 
-
-<PRE>  <I>final</I> arg = filename
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>neb command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="neb-command">
+<span id="index-0"></span><h1>neb command<a class="headerlink" href="#neb-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>neb etol ftol N1 N2 Nevery file-style arg
+</pre></div>
+</div>
+<ul class="simple">
+<li>etol = stopping tolerance for energy (energy units)</li>
+<li>ftol = stopping tolerance for force (force units)</li>
+<li>N1 = max # of iterations (timesteps) to run initial NEB</li>
+<li>N2 = max # of iterations (timesteps) to run barrier-climbing NEB</li>
+<li>Nevery = print replica energies and reaction coordinates every this many timesteps</li>
+<li>file-style= <em>final</em> or <em>each</em> or <em>none</em></li>
+</ul>
+<pre class="literal-block">
+<em>final</em> arg = filename
     filename = file with initial coords for final replica
       coords for intermediate replicas are linearly interpolated between first and last replica
-  <I>each</I> arg = filename
+  <em>each</em> arg = filename
     filename = unique filename for each replica (except first) with its initial coords
-  <I>none</I> arg = no argument
-    all replicas assumed to already have their initial coords 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>neb 0.1 0.0 1000 500 50 final coords.final
+  <em>none</em> arg = no argument
+    all replicas assumed to already have their initial coords
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>neb 0.1 0.0 1000 500 50 final coords.final
 neb 0.0 0.001 1000 500 50 each coords.initial.$i
-neb 0.0 0.001 1000 500 50 none 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Perform a nudged elastic band (NEB) calculation using multiple
+neb 0.0 0.001 1000 500 50 none
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform a nudged elastic band (NEB) calculation using multiple
 replicas of a system.  Two or more replicas must be used; the first
-and last are the end points of the transition path.
-</P>
-<P>NEB is a method for finding both the atomic configurations and height
+and last are the end points of the transition path.</p>
+<p>NEB is a method for finding both the atomic configurations and height
 of the energy barrier associated with a transition state, e.g. for an
 atom to perform a diffusive hop from one energy basin to another in a
 coordinated fashion with its neighbors.  The implementation in LAMMPS
-follows the discussion in these 3 papers: <A HREF = "#Henkelman1">(Henkelman1)</A>,
-<A HREF = "#Henkelman2">(Henkelman2)</A>, and <A HREF = "#Nakano">(Nakano)</A>.
-</P>
-<P>Each replica runs on a partition of one or more processors.  Processor
+follows the discussion in these 3 papers: <a class="reference internal" href="#henkelman1"><span>(Henkelman1)</span></a>,
+<a class="reference internal" href="#henkelman2"><span>(Henkelman2)</span></a>, and <a class="reference internal" href="#nakano"><span>(Nakano)</span></a>.</p>
+<p>Each replica runs on a partition of one or more processors.  Processor
 partitions are defined at run-time using the -partition command-line
-switch; see <A HREF = "Section_start.html#start_7">Section_start 7</A> of the
+switch; see <a class="reference internal" href="Section_start.html#start-7"><span>Section_start 7</span></a> of the
 manual.  Note that if you have MPI installed, you can run a
 multi-replica simulation with more replicas (partitions) than you have
 physical processors, e.g you can run a 10-replica simulation on just
 one or two processors.  You will simply not get the performance
 speed-up you would see with one or more physical processors per
-replica.  See <A HREF = "Section_howto.html#howto_5">this section</A> of the manual
-for further discussion.
-</P>
-<P>IMPORTANT NOTE: The current NEB implementation in LAMMPS only allows
-there to be one processor per replica.
-</P>
-<P>IMPORTANT NOTE: As explained below, a NEB calculation perfoms a damped
+replica.  See <a class="reference internal" href="Section_howto.html#howto-5"><span>this section</span></a> of the manual
+for further discussion.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The current NEB implementation in LAMMPS only allows
+there to be one processor per replica.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">As explained below, a NEB calculation perfoms a damped
 dynamics minimization across all the replicas.  The mimimizer uses
 whatever timestep you have defined in your input script, via the
-<A HREF = "timestep.html">timestep</A> command.  Often NEB will converge more
+<a class="reference internal" href="timestep.html"><em>timestep</em></a> command.  Often NEB will converge more
 quickly if you use a timestep about 10x larger than you would normally
-use for dynamics simulations.
-</P>
-<P>When a NEB calculation is performed, it is assumed that each replica
+use for dynamics simulations.</p>
+</div>
+<p>When a NEB calculation is performed, it is assumed that each replica
 is running the same system, though LAMMPS does not check for this.
 I.e. the simulation domain, the number of atoms, the interaction
 potentials, and the starting configuration when the neb command is
-issued should be the same for every replica.
-</P>
-<P>In a NEB calculation each atom in a replica is connected to the same
+issued should be the same for every replica.</p>
+<p>In a NEB calculation each atom in a replica is connected to the same
 atom in adjacent replicas by springs, which induce inter-replica
-forces.  These forces are imposed by the <A HREF = "fix_neb.html">fix neb</A>
+forces.  These forces are imposed by the <a class="reference internal" href="fix_neb.html"><em>fix neb</em></a>
 command, which must be used in conjunction with the neb command.  The
 group used to define the fix neb command defines the NEB atoms which
 are the only ones that inter-replica springs are applied to.  If the
@@ -96,17 +210,15 @@ replica.  Conceptually, the non-NEB atoms provide a background force
 field for the NEB atoms.  They can be allowed to move during the NEB
 minimiation procedure (which will typically induce different
 coordinates for non-NEB atoms in different replicas), or held fixed
-using other LAMMPS commands such as <A HREF = "fix_setforce">fix setforce</A>.  Note
-that the <A HREF = "partition.html">partition</A> command can be used to invoke a
+using other LAMMPS commands such as <a class="reference external" href="fix_setforce">fix setforce</a>.  Note
+that the <a class="reference internal" href="partition.html"><em>partition</em></a> command can be used to invoke a
 command on a subset of the replicas, e.g. if you wish to hold NEB or
-non-NEB atoms fixed in only the end-point replicas.
-</P>
-<P>The initial atomic configuration for each of the replicas can be
-specified in different manners via the <I>file-style</I> setting, as
+non-NEB atoms fixed in only the end-point replicas.</p>
+<p>The initial atomic configuration for each of the replicas can be
+specified in different manners via the <em>file-style</em> setting, as
 discussed below.  Only atoms whose initial coordinates should differ
-from the current configuration need be specified.
-</P>
-<P>Conceptually, the initial configuration for the first replica should
+from the current configuration need be specified.</p>
+<p>Conceptually, the initial configuration for the first replica should
 be a state with all the atoms (NEB and non-NEB) having coordinates on
 one side of the energy barrier.  A perfect energy minimum is not
 required, since atoms in the first replica experience no spring forces
@@ -115,16 +227,14 @@ drive the first replica to an energy minimum if it is not already
 there.  However, you will typically get better convergence if the
 initial state is already at a minimum.  For example, for a system with
 a free surface, the surface should be fully relaxed before attempting
-a NEB calculation.
-</P>
-<P>Likewise, the initial configuration of the final replica should be a
+a NEB calculation.</p>
+<p>Likewise, the initial configuration of the final replica should be a
 state with all the atoms (NEB and non-NEB) on the other side of the
 energy barrier.  Again, a perfect energy minimum is not required,
 since the atoms in the last replica also experience no spring forces
 from the next-to-last replica, and thus the damped dynamics
-minimization will drive it to an energy minimum.
-</P>
-<P>As explained below, the initial configurations of intermediate
+minimization will drive it to an energy minimum.</p>
+<p>As explained below, the initial configurations of intermediate
 replicas can be atomic coordinates interpolated in a linear fashion
 between the first and last replicas.  This is often adequate state for
 simple transitions.  For more complex transitions, it may lead to slow
@@ -132,11 +242,9 @@ convergence or even bad results if the minimum energy path (MEP, see
 below) of states over the barrier cannot be correctly converged to
 from such an initial configuration.  In this case, you will want to
 generate initial states for the intermediate replicas that are
-geometrically closer to the MEP and read them in.
-</P>
-<HR>
-
-<P>For a <I>file-style</I> setting of <I>final</I>, a filename is specified which
+geometrically closer to the MEP and read them in.</p>
+<hr class="docutils" />
+<p>For a <em>file-style</em> setting of <em>final</em>, a filename is specified which
 contains atomic coordinates for zero or more atoms, in the format
 described below.  For each atom that appears in the file, the new
 coordinates are assigned to that atom in the final replica.  Each
@@ -151,292 +259,326 @@ distance along a line between the starting and final point, and the
 the line.  Note that this procedure to produce consistent coordinates
 across all the replicas, the current coordinates need to be the same
 in all replicas.  LAMMPS does not check for this, but invalid initial
-configurations will likely result if it is not the case.
-</P>
-<P>NOTE: The "distance" between the starting and final point is
+configurations will likely result if it is not the case.</p>
+<div class="admonition note">
+<p class="first admonition-title">Note</p>
+<p class="last">The &#8220;distance&#8221; between the starting and final point is
 calculated in a minimum-image sense for a periodic simulation box.
 This means that if the two positions are on opposite sides of a box
 (periodic in that dimension), the distance between them will be small,
 because the periodic image of one of the atoms is close to the other.
 Similarly, even if the assigned position resulting from the
 interpolation is outside the periodic box, the atom will be wrapped
-back into the box when the NEB calculation begins.
-</P>
-<P>For a <I>file-style</I> setting of <I>each</I>, a filename is specified which is
+back into the box when the NEB calculation begins.</p>
+</div>
+<p>For a <em>file-style</em> setting of <em>each</em>, a filename is specified which is
 assumed to be unique to each replica.  This can be done by
-using a variable in the filename, e.g.
-</P>
-<PRE>variable i equal part
-neb 0.0 0.001 1000 500 50 each coords.initial.$i 
-</PRE>
-<P>which in this case will substitute the partition ID (0 to N-1) for the
+using a variable in the filename, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>variable i equal part
+neb 0.0 0.001 1000 500 50 each coords.initial.$i
+</pre></div>
+</div>
+<p>which in this case will substitute the partition ID (0 to N-1) for the
 variable I, which is also effectively the replica ID.  See the
-<A HREF = "variable.html">variable</A> command for other options, such as using
-world-, universe-, or uloop-style variables.
-</P>
-<P>Each replica (except the first replica) will read its file, formatted
+<a class="reference internal" href="variable.html"><em>variable</em></a> command for other options, such as using
+world-, universe-, or uloop-style variables.</p>
+<p>Each replica (except the first replica) will read its file, formatted
 as described below, and for any atom that appears in the file, assign
 the specified coordinates to its atom.  The various files do not need
-to contain the same set of atoms.
-</P>
-<P>For a <I>file-style</I> setting of <I>none</I>, no filename is specified.  Each
+to contain the same set of atoms.</p>
+<p>For a <em>file-style</em> setting of <em>none</em>, no filename is specified.  Each
 replica is assumed to already be in its initial configuration at the
 time the neb command is issued.  This allows each replica to define
 its own configuration by reading a replica-specific data or restart or
-dump file, via the <A HREF = "read_data.html">read_data</A>,
-<A HREF = "read_restart.html">read_restart</A>, or <A HREF = "read_dump.html">read_dump</A>
+dump file, via the <a class="reference internal" href="read_data.html"><em>read_data</em></a>,
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a>, or <a class="reference internal" href="read_dump.html"><em>read_dump</em></a>
 commands.  The replica-specific names of these files can be specified
-as in the discussion above for the <I>each</I> file-style.  Also see the
+as in the discussion above for the <em>each</em> file-style.  Also see the
 section below for how a NEB calculation can produce restart files, so
-that a long calculation can be restarted if needed.
-</P>
-<P>IMPORTANT NOTE: None of the <I>file-style</I> settings change the initial
+that a long calculation can be restarted if needed.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">None of the <em>file-style</em> settings change the initial
 configuration of any atom in the first replica.  The first replica
 must thus be in the correct initial configuration at the time the neb
-command is issued.  
-</P>
-<HR>
-
-<P>A NEB calculation proceeds in two stages, each of which is a
+command is issued.</p>
+</div>
+<hr class="docutils" />
+<p>A NEB calculation proceeds in two stages, each of which is a
 minimization procedure, performed via damped dynamics.  To enable
 this, you must first define a damped dynamics
-<A HREF = "min_style.html">min_style</A>, such as <I>quickmin</I> or <I>fire</I>.  The <I>cg</I>,
-<I>sd</I>, and <I>hftn</I> styles cannot be used, since they perform iterative
+<a class="reference internal" href="min_style.html"><em>min_style</em></a>, such as <em>quickmin</em> or <em>fire</em>.  The <em>cg</em>,
+<em>sd</em>, and <em>hftn</em> styles cannot be used, since they perform iterative
 line searches in their inner loop, which cannot be easily synchronized
-across multiple replicas.
-</P>
-<P>The minimizer tolerances for energy and force are set by <I>etol</I> and
-<I>ftol</I>, the same as for the <A HREF = "minimize.html">minimize</A> command.
-</P>
-<P>A non-zero <I>etol</I> means that the NEB calculation will terminate if the
+across multiple replicas.</p>
+<p>The minimizer tolerances for energy and force are set by <em>etol</em> and
+<em>ftol</em>, the same as for the <a class="reference internal" href="minimize.html"><em>minimize</em></a> command.</p>
+<p>A non-zero <em>etol</em> means that the NEB calculation will terminate if the
 energy criterion is met by every replica.  The energies being compared
-to <I>etol</I> do not include any contribution from the inter-replica
-forces, since these are non-conservative.  A non-zero <I>ftol</I> means
+to <em>etol</em> do not include any contribution from the inter-replica
+forces, since these are non-conservative.  A non-zero <em>ftol</em> means
 that the NEB calculation will terminate if the force criterion is met
-by every replica.  The forces being compared to <I>ftol</I> include the
+by every replica.  The forces being compared to <em>ftol</em> include the
 inter-replica forces between an atom and its images in adjacent
-replicas.
-</P>
-<P>The maximum number of iterations in each stage is set by <I>N1</I> and
-<I>N2</I>.  These are effectively timestep counts since each iteration of
+replicas.</p>
+<p>The maximum number of iterations in each stage is set by <em>N1</em> and
+<em>N2</em>.  These are effectively timestep counts since each iteration of
 damped dynamics is like a single timestep in a dynamics
-<A HREF = "run.html">run</A>.  During both stages, the potential energy of each
+<a class="reference internal" href="run.html"><em>run</em></a>.  During both stages, the potential energy of each
 replica and its normalized distance along the reaction path (reaction
 coordinate RD) will be printed to the screen and log file every
-<I>Nevery</I> timesteps.  The RD is 0 and 1 for the first and last replica.
+<em>Nevery</em> timesteps.  The RD is 0 and 1 for the first and last replica.
 For intermediate replicas, it is the cumulative distance (normalized
 by the total cumulative distance) between adjacent replicas, where
-"distance" is defined as the length of the 3N-vector of differences in
+&#8220;distance&#8221; is defined as the length of the 3N-vector of differences in
 atomic coordinates, where N is the number of NEB atoms involved in the
-transition.  These outputs allow you to monitor NEB's progress in
-finding a good energy barrier.  <I>N1</I> and <I>N2</I> must both be multiples
-of <I>Nevery</I>.
-</P>
-<P>In the first stage of NEB, the set of replicas should converge toward
+transition.  These outputs allow you to monitor NEB&#8217;s progress in
+finding a good energy barrier.  <em>N1</em> and <em>N2</em> must both be multiples
+of <em>Nevery</em>.</p>
+<p>In the first stage of NEB, the set of replicas should converge toward
 the minimum energy path (MEP) of conformational states that transition
 over the barrier.  The MEP for a barrier is defined as a sequence of
 3N-dimensional states that cross the barrier at its saddle point, each
 of which has a potential energy gradient parallel to the MEP itself.
 The replica states will also be roughly equally spaced along the MEP
-due to the inter-replica spring force added by the <A HREF = "fix_neb.html">fix
-neb</A> command.
-</P>
-<P>In the second stage of NEB, the replica with the highest energy
+due to the inter-replica spring force added by the <a class="reference internal" href="fix_neb.html"><em>fix neb</em></a> command.</p>
+<p>In the second stage of NEB, the replica with the highest energy
 is selected and the inter-replica forces on it are converted to a
 force that drives its atom coordinates to the top or saddle point of
 the barrier, via the barrier-climbing calculation described in
-<A HREF = "#Hinkelman2">(Henkelman2)</A>.  As before, the other replicas rearrange
-themselves along the MEP so as to be roughly equally spaced.
-</P>
-<P>When both stages are complete, if the NEB calculation was successful,
+<span class="xref std std-ref">(Henkelman2)</span>.  As before, the other replicas rearrange
+themselves along the MEP so as to be roughly equally spaced.</p>
+<p>When both stages are complete, if the NEB calculation was successful,
 one of the replicas should be an atomic configuration at the top or
 saddle point of the barrier, the potential energies for the set of
 replicas should represent the energy profile of the barrier along the
 MEP, and the configurations of the replicas should be a sequence of
-configurations along the MEP.
-</P>
-<HR>
-
-<P>A few other settings in your input script are required or advised to
+configurations along the MEP.</p>
+<hr class="docutils" />
+<p>A few other settings in your input script are required or advised to
 perform a NEB calculation.  See the IMPORTANT NOTE about the choice of
-timestep at the beginning of this doc page.
-</P>
-<P>An atom map must be defined which it is not by default for <A HREF = "atom_style.html">atom_style
-atomic</A> problems.  The <A HREF = "atom_modify.html">atom_modify
-map</A> command can be used to do this.
-</P>
-<P>The "atom_modify sort 0 0.0" command should be used to turn off atom
-sorting.
-</P>
-<P>NOTE: This sorting restriction will be removed in a future version of
-NEB in LAMMPS.
-</P>
-<P>The minimizers in LAMMPS operate on all atoms in your system, even
+timestep at the beginning of this doc page.</p>
+<p>An atom map must be defined which it is not by default for <a class="reference internal" href="atom_style.html"><em>atom_style atomic</em></a> problems.  The <a class="reference internal" href="atom_modify.html"><em>atom_modify map</em></a> command can be used to do this.</p>
+<p>The &#8220;atom_modify sort 0 0.0&#8221; command should be used to turn off atom
+sorting.</p>
+<div class="admonition note">
+<p class="first admonition-title">Note</p>
+<p class="last">This sorting restriction will be removed in a future version of
+NEB in LAMMPS.</p>
+</div>
+<p>The minimizers in LAMMPS operate on all atoms in your system, even
 non-NEB atoms, as defined above.  To prevent non-NEB atoms from moving
-during the minimization, you should use the <A HREF = "fix_setforce.html">fix
-setforce</A> command to set the force on each of those
+during the minimization, you should use the <a class="reference internal" href="fix_setforce.html"><em>fix setforce</em></a> command to set the force on each of those
 atoms to 0.0.  This is not required, and may not even be desired in
 some cases, but if those atoms move too far (e.g. because the initial
 state of your system was not well-minimized), it can cause problems
-for the NEB procedure.
-</P>
-<P>The damped dynamics <A HREF = "min_style.html">minimizers</A>, such as <I>quickmin</I>
-and <I>fire</I>), adjust the position and velocity of the atoms via an
+for the NEB procedure.</p>
+<p>The damped dynamics <a class="reference internal" href="min_style.html"><em>minimizers</em></a>, such as <em>quickmin</em>
+and <em>fire</em>), adjust the position and velocity of the atoms via an
 Euler integration step.  Thus you must define an appropriate
-<A HREF = "timestep.html">timestep</A> to use with NEB.  As mentioned above, NEB
+<a class="reference internal" href="timestep.html"><em>timestep</em></a> to use with NEB.  As mentioned above, NEB
 will often converge more quickly if you use a timestep about 10x
-larger than you would normally use for dynamics simulations.
-</P>
-<HR>
-
-<P>Each file read by the neb command containing atomic coordinates used
-to initialize one or more replicas must be formatted as follows.
-</P>
-<P>The file can be ASCII text or a gzipped text file (detected by a .gz
+larger than you would normally use for dynamics simulations.</p>
+<hr class="docutils" />
+<p>Each file read by the neb command containing atomic coordinates used
+to initialize one or more replicas must be formatted as follows.</p>
+<p>The file can be ASCII text or a gzipped text file (detected by a .gz
 suffix).  The file can contain initial blank lines or comment lines
-starting with "#" which are ignored.  The first non-blank, non-comment
+starting with &#8220;#&#8221; which are ignored.  The first non-blank, non-comment
 line should list N = the number of lines to follow.  The N successive
-lines contain the following information:
-</P>
-<PRE>ID1 x1 y1 z1
+lines contain the following information:</p>
+<div class="highlight-python"><div class="highlight"><pre>ID1 x1 y1 z1
 ID2 x2 y2 z2
 ...
-IDN xN yN zN 
-</PRE>
-<P>The fields are the the atom ID, followed by the x,y,z coordinates.
+IDN xN yN zN
+</pre></div>
+</div>
+<p>The fields are the the atom ID, followed by the x,y,z coordinates.
 The lines can be listed in any order.  Additional trailing information
-on the line is OK, such as a comment.
-</P>
-<P>Note that for a typical NEB calculation you do not need to specify
+on the line is OK, such as a comment.</p>
+<p>Note that for a typical NEB calculation you do not need to specify
 initial coordinates for very many atoms to produce differing starting
 and final replicas whose intermediate replicas will converge to the
 energy barrier.  Typically only new coordinates for atoms
-geometrically near the barrier need be specified.
-</P>
-<P>Also note there is no requirement that the atoms in the file
-correspond to the NEB atoms in the group defined by the <A HREF = "fix_neb.html">fix
-neb</A> command.  Not every NEB atom need be in the file,
-and non-NEB atoms can be listed in the file.
-</P>
-<HR>
-
-<P>Four kinds of output can be generated during a NEB calculation: energy
+geometrically near the barrier need be specified.</p>
+<p>Also note there is no requirement that the atoms in the file
+correspond to the NEB atoms in the group defined by the <a class="reference internal" href="fix_neb.html"><em>fix neb</em></a> command.  Not every NEB atom need be in the file,
+and non-NEB atoms can be listed in the file.</p>
+<hr class="docutils" />
+<p>Four kinds of output can be generated during a NEB calculation: energy
 barrier statistics, thermodynamic output by each replica, dump files,
-and restart files.
-</P>
-<P>When running with multiple partitions (each of which is a replica in
+and restart files.</p>
+<p>When running with multiple partitions (each of which is a replica in
 this case), the print-out to the screen and master log.lammps file
-contains a line of output, printed once every <I>Nevery</I> timesteps.  It
+contains a line of output, printed once every <em>Nevery</em> timesteps.  It
 contains the timestep, the maximum force per replica, the maximum
-force per atom (in any replica), potential gradients in the initial,
- final, and climbing replicas,  
-the forward and backward energy barriers, 
+force per atom (in any replica), potential gradients in the initial,</p>
+<blockquote>
+<div>final, and climbing replicas,</div></blockquote>
+<p>the forward and backward energy barriers,
 the total reaction coordinate (RDT), and
-the normalized reaction coordinate and potential energy of each replica.
-</P>
-<P>The "maximum force per replica" is
+the normalized reaction coordinate and potential energy of each replica.</p>
+<p>The &#8220;maximum force per replica&#8221; is
 the two-norm of the 3N-length force vector for the atoms in each
-replica, maximized across replicas, which is what the <I>ftol</I> setting
+replica, maximized across replicas, which is what the <em>ftol</em> setting
 is checking against.  In this case, N is all the atoms in each
-replica.  The "maximum force per atom" is the maximum force component
+replica.  The &#8220;maximum force per atom&#8221; is the maximum force component
 of any atom in any replica.  The potential gradients are the two-norm
 of the 3N-length force vector solely due to the interaction potential i.e.
 without adding in inter-replica forces. Note that inter-replica forces
 are zero in the initial and final replicas, and only affect
-the direction in the climbing replica. For this reason, the "maximum 
-force per replica" is often equal to the potential gradient in the
+the direction in the climbing replica. For this reason, the &#8220;maximum
+force per replica&#8221; is often equal to the potential gradient in the
 climbing replica. In the first stage of NEB, there is no climbing
 replica, and so the potential gradient in the highest energy replica
 is reported, since this replica will become the climbing replica
-in the second stage of NEB.
-</P>
-<P>The "reaction coordinate" (RD) for each
+in the second stage of NEB.</p>
+<p>The &#8220;reaction coordinate&#8221; (RD) for each
 replica is the two-norm of the 3N-length vector of distances between
-its atoms and the preceding replica's atoms, added to the RD of the
-preceding replica. The RD of the first replica RD1 = 0.0; 
+its atoms and the preceding replica&#8217;s atoms, added to the RD of the
+preceding replica. The RD of the first replica RD1 = 0.0;
 the RD of the final replica RDN = RDT, the total reaction coordinate.
 The normalized RDs are divided by RDT,
 so that they form a monotonically increasing sequence
-from zero to one. When computing RD, N only includes the atoms 
-being operated on by the fix neb command.
-</P>
-<P>The forward (reverse) energy barrier is the potential energy of the highest
-replica minus the energy of the first (last) replica.
-</P>
-<P>When running on multiple partitions, LAMMPS produces additional log
+from zero to one. When computing RD, N only includes the atoms
+being operated on by the fix neb command.</p>
+<p>The forward (reverse) energy barrier is the potential energy of the highest
+replica minus the energy of the first (last) replica.</p>
+<p>When running on multiple partitions, LAMMPS produces additional log
 files for each partition, e.g. log.lammps.0, log.lammps.1, etc.  For a
 NEB calculation, these contain the thermodynamic output for each
-replica.
-</P>
-<P>If <A HREF = "dump.html">dump</A> commands in the input script define a filename
-that includes a <I>universe</I> or <I>uloop</I> style <A HREF = "variable.html">variable</A>,
+replica.</p>
+<p>If <a class="reference internal" href="dump.html"><em>dump</em></a> commands in the input script define a filename
+that includes a <em>universe</em> or <em>uloop</em> style <a class="reference internal" href="variable.html"><em>variable</em></a>,
 then one dump file (per dump command) will be created for each
 replica.  At the end of the NEB calculation, the final snapshot in
 each file will contain the sequence of snapshots that transition the
 system over the energy barrier.  Earlier snapshots will show the
-convergence of the replicas to the MEP.
-</P>
-<P>Likewise, <A HREF = "restart.html">restart</A> filenames can be specified with a
-<I>universe</I> or <I>uloop</I> style <A HREF = "variable.html">variable</A>, to generate
+convergence of the replicas to the MEP.</p>
+<p>Likewise, <a class="reference internal" href="restart.html"><em>restart</em></a> filenames can be specified with a
+<em>universe</em> or <em>uloop</em> style <a class="reference internal" href="variable.html"><em>variable</em></a>, to generate
 restart files for each replica.  These may be useful if the NEB
 calculation fails to converge properly to the MEP, and you wish to
 restart the calculation from an intermediate point with altered
-parameters.
-</P>
-<P>There are 2 Python scripts provided in the tools/python directory,
+parameters.</p>
+<p>There are 2 Python scripts provided in the tools/python directory,
 neb_combine.py and neb_final.py, which are useful in analyzing output
 from a NEB calculation.  Assume a NEB simulation with M replicas, and
-the NEB atoms labelled with a specific atom type.
-</P>
-<P>The neb_combine.py script extracts atom coords for the NEB atoms from
+the NEB atoms labelled with a specific atom type.</p>
+<p>The neb_combine.py script extracts atom coords for the NEB atoms from
 all M dump files and creates a single dump file where each snapshot
 contains the NEB atoms from all the replicas and one copy of non-NEB
 atoms from the first replica (presumed to be identical in other
 replicas).  This can be visualized/animated to see how the NEB atoms
-relax as the NEB calculation proceeds.
-</P>
-<P>The neb_final.py script extracts the final snapshot from each of the M
+relax as the NEB calculation proceeds.</p>
+<p>The neb_final.py script extracts the final snapshot from each of the M
 dump files to create a single dump file with M snapshots.  This can be
 visualized to watch the system make its transition over the energy
-barrier.
-</P>
-<P>To illustrate, here are images from the final snapshot produced by the
+barrier.</p>
+<p>To illustrate, here are images from the final snapshot produced by the
 neb_combine.py script run on the dump files produced by the two
 example input scripts in examples/neb.  Click on them to see a larger
-image.
-</P>
-<A HREF = "JPG/hop1.jpg"><IMG SRC = "JPG/hop1_small.jpg"></A>
+image.</p>
+<a data-lightbox="group-default"
+                   href="_images/hop1.jpg"
+                   class=""
+                   title=""
+                   data-title=""
+                   ><img src="_images/hop1.jpg"
+                    class=""
+                    width="25%"
+                    height="auto"
+                    alt=""/>
+                    </a><a data-lightbox="group-default"
+                   href="_images/hop2.jpg"
+                   class=""
+                   title=""
+                   data-title=""
+                   ><img src="_images/hop2.jpg"
+                    class=""
+                    width="25%"
+                    height="auto"
+                    alt=""/>
+                    </a></div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command can only be used if LAMMPS was built with the REPLICA
+package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
+for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="prd.html"><em>prd</em></a>, <a class="reference internal" href="temper.html"><em>temper</em></a>, <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>, <a class="reference internal" href="fix_viscous.html"><em>fix viscous</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="henkelman1"><strong>(Henkelman1)</strong> Henkelman and Jonsson, J Chem Phys, 113, 9978-9985 (2000).</p>
+<p id="henkelman2"><strong>(Henkelman2)</strong> Henkelman, Uberuaga, Jonsson, J Chem Phys, 113,
+9901-9904 (2000).</p>
+<p id="nakano"><strong>(Nakano)</strong> Nakano, Comp Phys Comm, 178, 280-289 (2008).</p>
+</div>
+</div>
 
-<A HREF = "JPG/hop2.jpg"><IMG SRC = "JPG/hop2_small.jpg"></A>
 
-<HR>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>Restrictions:</B>
-</P>
-<P>This command can only be used if LAMMPS was built with the REPLICA
-package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
-for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "prd.html">prd</A>, <A HREF = "temper.html">temper</A>, <A HREF = "fix_langevin.html">fix
-langevin</A>, <A HREF = "fix_viscous.html">fix viscous</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+  <hr/>
 
-<A NAME = "Henkelman1"></A>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
 
-<P><B>(Henkelman1)</B> Henkelman and Jonsson, J Chem Phys, 113, 9978-9985 (2000).
-</P>
-<A NAME = "Henkelman2"></A>
+</footer>
 
-<P><B>(Henkelman2)</B> Henkelman, Uberuaga, Jonsson, J Chem Phys, 113,
-9901-9904 (2000).
-</P>
-<A NAME = "Nakano"></A>
+        </div>
+      </div>
 
-<P><B>(Nakano)</B> Nakano, Comp Phys Comm, 178, 280-289 (2008).
-</P>
-</HTML>
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
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\ No newline at end of file
diff --git a/doc/neigh_modify.html b/doc/neigh_modify.html
index 38e8f15f64..d90184f0ff 100644
--- a/doc/neigh_modify.html
+++ b/doc/neigh_modify.html
@@ -1,39 +1,157 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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-
-
-<HR>
-
-<H3>neigh_modify command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>neigh_modify keyword values ... 
-</PRE>
-<UL><LI>one or more keyword/value pairs may be listed 
-
-<PRE>keyword = <I>delay</I> or <I>every</I> or <I>check</I> or <I>once</I> or <I>cluster</I> or <I>include</I> or <I>exclude</I> or <I>page</I> or <I>one</I> or <I>binsize</I>
-  <I>delay</I> value = N
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>neigh_modify command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="neigh-modify-command">
+<span id="index-0"></span><h1>neigh_modify command<a class="headerlink" href="#neigh-modify-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>neigh_modify keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>one or more keyword/value pairs may be listed</li>
+</ul>
+<pre class="literal-block">
+keyword = <em>delay</em> or <em>every</em> or <em>check</em> or <em>once</em> or <em>cluster</em> or <em>include</em> or <em>exclude</em> or <em>page</em> or <em>one</em> or <em>binsize</em>
+  <em>delay</em> value = N
     N = delay building until this many steps since last build
-  <I>every</I> value = M
+  <em>every</em> value = M
     M = build neighbor list every this many steps
-  <I>check</I> value = <I>yes</I> or <I>no</I>
-    <I>yes</I> = only build if some atom has moved half the skin distance or more
-    <I>no</I> = always build on 1st step that <I>every</I> and <I>delay</I> are satisfied
-  <I>once</I>
-    <I>yes</I> = only build neighbor list once at start of run and never rebuild
-    <I>no</I> = rebuild neighbor list according to other settings
-  <I>cluster</I>
-    <I>yes</I> = check bond,angle,etc neighbor list for nearby clusters
-    <I>no</I> = do not check bond,angle,etc neighbor list for nearby clusters
-  <I>include</I> value = group-ID
+  <em>check</em> value = <em>yes</em> or <em>no</em>
+    <em>yes</em> = only build if some atom has moved half the skin distance or more
+    <em>no</em> = always build on 1st step that <em>every</em> and <em>delay</em> are satisfied
+  <em>once</em>
+    <em>yes</em> = only build neighbor list once at start of run and never rebuild
+    <em>no</em> = rebuild neighbor list according to other settings
+  <em>cluster</em>
+    <em>yes</em> = check bond,angle,etc neighbor list for nearby clusters
+    <em>no</em> = do not check bond,angle,etc neighbor list for nearby clusters
+  <em>include</em> value = group-ID
     group-ID = only build pair neighbor lists for atoms in this group
-  <I>exclude</I> values:
+  <em>exclude</em> values:
     type M N
       M,N = exclude if one atom in pair is type M, other is type N
     group group1-ID group2-ID
@@ -42,57 +160,53 @@
       groupname = exclude if both atoms are in the same molecule and in the same group
     none
       delete all exclude settings
-  <I>page</I> value = N
+  <em>page</em> value = N
     N = number of pairs stored in a single neighbor page
-  <I>one</I> value = N
+  <em>one</em> value = N
     N = max number of neighbors of one atom
-  <I>binsize</I> value = size
-    size = bin size for neighbor list construction (distance units) 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>neigh_modify every 2 delay 10 check yes page 100000
+  <em>binsize</em> value = size
+    size = bin size for neighbor list construction (distance units)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>neigh_modify every 2 delay 10 check yes page 100000
 neigh_modify exclude type 2 3
 neigh_modify exclude group frozen frozen check no
 neigh_modify exclude group residue1 chain3
-neigh_modify exclude molecule rigid 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This command sets parameters that affect the building and use of
+neigh_modify exclude molecule rigid
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command sets parameters that affect the building and use of
 pairwise neighbor lists.  Depending on what pair interactions and
 other commands are defined, a simulation may require one or more
-neighbor lists.
-</P>
-<P>The <I>every</I>, <I>delay</I>, <I>check</I>, and <I>once</I> options affect how often
-lists are built as a simulation runs.  The <I>delay</I> setting means never
+neighbor lists.</p>
+<p>The <em>every</em>, <em>delay</em>, <em>check</em>, and <em>once</em> options affect how often
+lists are built as a simulation runs.  The <em>delay</em> setting means never
 build new lists until at least N steps after the previous build.  The
-<I>every</I> setting means build lists every M steps (after the delay has
-passed).  If the <I>check</I> setting is <I>no</I>, the lists are built on the
-first step that satisfies the <I>delay</I> and <I>every</I> settings.  If the
-<I>check</I> setting is <I>yes</I>, then the <I>every</I> and <I>delay</I> settings
+<em>every</em> setting means build lists every M steps (after the delay has
+passed).  If the <em>check</em> setting is <em>no</em>, the lists are built on the
+first step that satisfies the <em>delay</em> and <em>every</em> settings.  If the
+<em>check</em> setting is <em>yes</em>, then the <em>every</em> and <em>delay</em> settings
 determine when a build may possibly be performed, but an actual build
 only occurs if some atom has moved more than half the skin distance
-(specified in the <A HREF = "neighbor.html">neighbor</A> command) since the last
-build.
-</P>
-<P>If the <I>once</I> setting is yes, then the neighbor list is only built
+(specified in the <a class="reference internal" href="neighbor.html"><em>neighbor</em></a> command) since the last
+build.</p>
+<p>If the <em>once</em> setting is yes, then the neighbor list is only built
 once at the beginning of each run, and never rebuilt, except on steps
 when a restart file is written, or steps when a fix forces a rebuild
-to occur (e.g. fixes that create or delete atoms, such as <A HREF = "fix_deposit.html">fix
-deposit</A> or <A HREF = "fix_evaporate.html">fix evaporate</A>).
+to occur (e.g. fixes that create or delete atoms, such as <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a> or <a class="reference internal" href="fix_evaporate.html"><em>fix evaporate</em></a>).
 This setting should only be made if you are certain atoms will not
 move far enough that the neighbor list should be rebuilt, e.g. running
 a simulation of a cold crystal.  Note that it is not that expensive to
-check if neighbor lists should be rebuilt.
-</P>
-<P>When the rRESPA integrator is used (see the <A HREF = "run_style.html">run_style</A>
-command), the <I>every</I> and <I>delay</I> parameters refer to the longest
-(outermost) timestep.
-</P>
-<P>The <I>cluster</I> option does a sanity test every time neighbor lists are
+check if neighbor lists should be rebuilt.</p>
+<p>When the rRESPA integrator is used (see the <a class="reference internal" href="run_style.html"><em>run_style</em></a>
+command), the <em>every</em> and <em>delay</em> parameters refer to the longest
+(outermost) timestep.</p>
+<p>The <em>cluster</em> option does a sanity test every time neighbor lists are
 built for bond, angle, dihedral, and improper interactions, to check
 that each set of 2, 3, or 4 atoms is a cluster of nearby atoms.  It
 does this by computing the distance between pairs of atoms in the
@@ -103,117 +217,173 @@ nearby periodic images.  The only way this should happen is if the
 pairwise cutoff is so short that atoms that are part of the same
 interaction are not communicated as ghost atoms.  This is an unusual
 model (e.g. no pair interactions at all) and the problem can be fixed
-by use of the <A HREF = "comm_modify.html">comm_modify cutoff</A> command.  Note
-that to save time, the default <I>cluster</I> setting is <I>no</I>, so that this
-check is not performed.
-</P>
-<P>The <I>include</I> option limits the building of pairwise neighbor lists to
+by use of the <a class="reference internal" href="comm_modify.html"><em>comm_modify cutoff</em></a> command.  Note
+that to save time, the default <em>cluster</em> setting is <em>no</em>, so that this
+check is not performed.</p>
+<p>The <em>include</em> option limits the building of pairwise neighbor lists to
 atoms in the specified group.  This can be useful for models where a
 large portion of the simulation is particles that do not interact with
 other particles or with each other via pairwise interactions.  The
 group specified with this option must also be specified via the
-<A HREF = "atom_modify.html">atom_modify first</A> command.
-</P>
-<P>The <I>exclude</I> option turns off pairwise interactions between certain
+<a class="reference internal" href="atom_modify.html"><em>atom_modify first</em></a> command.</p>
+<p>The <em>exclude</em> option turns off pairwise interactions between certain
 pairs of atoms, by not including them in the neighbor list.  These are
-sample scenarios where this is useful:
-</P>
-<UL><LI>In crack simulations, pairwise interactions can be shut off between 2
-slabs of atoms to effectively create a crack. 
-
-<LI>When a large collection of atoms is treated as frozen, interactions
+sample scenarios where this is useful:</p>
+<ul class="simple">
+<li>In crack simulations, pairwise interactions can be shut off between 2
+slabs of atoms to effectively create a crack.</li>
+<li>When a large collection of atoms is treated as frozen, interactions
 between those atoms can be turned off to save needless
-computation. E.g. Using the <A HREF = "fix_setforce.html">fix setforce</A> command
-to freeze a wall or portion of a bio-molecule. 
-
-<LI>When one or more rigid bodies are specified, interactions within each
-body can be turned off to save needless computation.  See the <A HREF = "fix_rigid.html">fix
-rigid</A> command for more details. 
-</UL>
-<P>The <I>exclude type</I> option turns off the pairwise interaction if one
+computation. E.g. Using the <a class="reference internal" href="fix_setforce.html"><em>fix setforce</em></a> command
+to freeze a wall or portion of a bio-molecule.</li>
+<li>When one or more rigid bodies are specified, interactions within each
+body can be turned off to save needless computation.  See the <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> command for more details.</li>
+</ul>
+<p>The <em>exclude type</em> option turns off the pairwise interaction if one
 atom is of type M and the other of type N.  M can equal N.  The
-<I>exclude group</I> option turns off the interaction if one atom is in the
+<em>exclude group</em> option turns off the interaction if one atom is in the
 first group and the other is the second.  Group1-ID can equal
-group2-ID.  The <I>exclude molecule</I> option turns off the interaction if
+group2-ID.  The <em>exclude molecule</em> option turns off the interaction if
 both atoms are in the specified group and in the same molecule, as
-determined by their molecule ID.
-</P>
-<P>Each of the exclude options can be specified multiple times.  The
-<I>exclude type</I> option is the most efficient option to use; it requires
+determined by their molecule ID.</p>
+<p>Each of the exclude options can be specified multiple times.  The
+<em>exclude type</em> option is the most efficient option to use; it requires
 only a single check, no matter how many times it has been specified.
 The other exclude options are more expensive if specified multiple
-times; they require one check for each time they have been specified.
-</P>
-<P>Note that the exclude options only affect pairwise interactions; see
-the <A HREF = "delete_bonds.html">delete_bonds</A> command for information on
-turning off bond interactions.
-</P>
-<P>IMPORTANT NOTE: Excluding pairwise interactions will not work
+times; they require one check for each time they have been specified.</p>
+<p>Note that the exclude options only affect pairwise interactions; see
+the <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a> command for information on
+turning off bond interactions.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Excluding pairwise interactions will not work
 correctly when also using a long-range solver via the
-<A HREF = "kspace_style.html">kspace_style</A> command.  LAMMPS will give a warning
+<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command.  LAMMPS will give a warning
 to this effect.  This is because the short-range pairwise interaction
 needs to subtract off a term from the total energy for pairs whose
 short-range interaction is excluded, to compensate for how the
 long-range solver treats the interaction.  This is done correctly for
 pairwise interactions that are excluded (or weighted) via the
-<A HREF = "special_bonds.html">special_bonds</A> command.  But it is not done for
-interactions that are excluded via these neigh_modify exclude options.
-</P>
-<P>The <I>page</I> and <I>one</I> options affect how memory is allocated for the
+<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command.  But it is not done for
+interactions that are excluded via these neigh_modify exclude options.</p>
+</div>
+<p>The <em>page</em> and <em>one</em> options affect how memory is allocated for the
 neighbor lists.  For most simulations the default settings for these
 options are fine, but if a very large problem is being run or a very
 long cutoff is being used, these parameters can be tuned.  The indices
-of neighboring atoms are stored in "pages", which are allocated one
+of neighboring atoms are stored in &#8220;pages&#8221;, which are allocated one
 after another as they fill up.  The size of each page is set by the
-<I>page</I> value.  A new page is allocated when the next atom's neighbors
+<em>page</em> value.  A new page is allocated when the next atom&#8217;s neighbors
 could potentially overflow the list.  This threshold is set by the
-<I>one</I> value which tells LAMMPS the maximum number of neighbor's one
-atom can have.
-</P>
-<P>IMPORTANT NOTE: LAMMPS can crash without an error message if the
-number of neighbors for a single particle is larger than the <I>page</I>
-setting, which means it is much, much larger than the <I>one</I> setting.
-This is because LAMMPS doesn't error check these limits for every
-pairwise interaction (too costly), but only after all the particle's
+<em>one</em> value which tells LAMMPS the maximum number of neighbor&#8217;s one
+atom can have.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">LAMMPS can crash without an error message if the
+number of neighbors for a single particle is larger than the <em>page</em>
+setting, which means it is much, much larger than the <em>one</em> setting.
+This is because LAMMPS doesn&#8217;t error check these limits for every
+pairwise interaction (too costly), but only after all the particle&#8217;s
 neighbors have been found.  This problem usually means something is
-very wrong with the way you've setup your problem (particle spacing,
+very wrong with the way you&#8217;ve setup your problem (particle spacing,
 cutoff length, neighbor skin distance, etc).  If you really expect
-that many neighbors per particle, then boost the <I>one</I> and <I>page</I>
-settings accordingly.
-</P>
-<P>The <I>binsize</I> option allows you to specify what size of bins will be
+that many neighbors per particle, then boost the <em>one</em> and <em>page</em>
+settings accordingly.</p>
+</div>
+<p>The <em>binsize</em> option allows you to specify what size of bins will be
 used in neighbor list construction to sort and find neighboring atoms.
-By default, for <A HREF = "neighbor.html">neighbor style bin</A>, LAMMPS uses bins
-that are 1/2 the size of the maximum pair cutoff.  For <A HREF = "neighbor.html">neighbor style
-multi</A>, the bins are 1/2 the size of the minimum pair
+By default, for <a class="reference internal" href="neighbor.html"><em>neighbor style bin</em></a>, LAMMPS uses bins
+that are 1/2 the size of the maximum pair cutoff.  For <a class="reference internal" href="neighbor.html"><em>neighbor style multi</em></a>, the bins are 1/2 the size of the minimum pair
 cutoff.  Typically these are good values values for minimizing the
 time for neighbor list construction.  This setting overrides the
 default.  If you make it too big, there is little overhead due to
 looping over bins, but more atoms are checked.  If you make it too
 small, the optimal number of atoms is checked, but bin overhead goes
 up.  If you set the binsize to 0.0, LAMMPS will use the default
-binsize of 1/2 the cutoff.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>If the "delay" setting is non-zero, then it must be a multiple of the
-"every" setting.
-</P>
-<P>The exclude molecule option can only be used with atom styles that
-define molecule IDs.
-</P>
-<P>The value of the <I>page</I> setting must be at least 10x larger than the
-<I>one</I> setting.  This insures neighbor pages are not mostly empty
-space.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "neighbor.html">neighbor</A>, <A HREF = "delete_bonds.html">delete_bonds</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are delay = 10, every = 1, check = yes, once = no,
+binsize of 1/2 the cutoff.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>If the &#8220;delay&#8221; setting is non-zero, then it must be a multiple of the
+&#8220;every&#8221; setting.</p>
+<p>The exclude molecule option can only be used with atom styles that
+define molecule IDs.</p>
+<p>The value of the <em>page</em> setting must be at least 10x larger than the
+<em>one</em> setting.  This insures neighbor pages are not mostly empty
+space.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="neighbor.html"><em>neighbor</em></a>, <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are delay = 10, every = 1, check = yes, once = no,
 cluster = no, include = all, exclude = none, page = 100000, one =
-2000, and binsize = 0.0.
-</P>
-</HTML>
+2000, and binsize = 0.0.</p>
+</div>
+</div>
+
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\ No newline at end of file
diff --git a/doc/neighbor.html b/doc/neighbor.html
index 9618531ee0..80ac0fd22d 100644
--- a/doc/neighbor.html
+++ b/doc/neighbor.html
@@ -1,88 +1,271 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-
-
-<HR>
-
-<H3>neighbor command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>neighbor skin style 
-</PRE>
-<UL><LI>skin = extra distance beyond force cutoff (distance units)
-<LI>style = <I>bin</I> or <I>nsq</I> or <I>multi</I> 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>neighbor 0.3 bin
-neighbor 2.0 nsq 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This command sets parameters that affect the building of pairwise
+      
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+    <li>neighbor command</li>
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+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
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+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="neighbor-command">
+<span id="index-0"></span><h1>neighbor command<a class="headerlink" href="#neighbor-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>neighbor skin style
+</pre></div>
+</div>
+<ul class="simple">
+<li>skin = extra distance beyond force cutoff (distance units)</li>
+<li>style = <em>bin</em> or <em>nsq</em> or <em>multi</em></li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>neighbor 0.3 bin
+neighbor 2.0 nsq
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command sets parameters that affect the building of pairwise
 neighbor lists.  All atom pairs within a neighbor cutoff distance
-equal to the their force cutoff plus the <I>skin</I> distance are stored in
+equal to the their force cutoff plus the <em>skin</em> distance are stored in
 the list.  Typically, the larger the skin distance, the less often
 neighbor lists need to be built, but more pairs must be checked for
 possible force interactions every timestep.  The default value for
-<I>skin</I> depends on the choice of units for the simulation; see the
-default values below.
-</P>
-<P>The <I>skin</I> distance is also used to determine how often atoms migrate
-to new processors if the <I>check</I> option of the
-<A HREF = "neigh_modify.html">neigh_modify</A> command is set to <I>yes</I>.  Atoms are
+<em>skin</em> depends on the choice of units for the simulation; see the
+default values below.</p>
+<p>The <em>skin</em> distance is also used to determine how often atoms migrate
+to new processors if the <em>check</em> option of the
+<a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a> command is set to <em>yes</em>.  Atoms are
 migrated (communicated) to new processors on the same timestep that
-neighbor lists are re-built.
-</P>
-<P>The <I>style</I> value selects what algorithm is used to build the list.
-The <I>bin</I> style creates the list by binning which is an operation that
+neighbor lists are re-built.</p>
+<p>The <em>style</em> value selects what algorithm is used to build the list.
+The <em>bin</em> style creates the list by binning which is an operation that
 scales linearly with N/P, the number of atoms per processor where N =
 total number of atoms and P = number of processors.  It is almost
-always faster than the <I>nsq</I> style which scales as (N/P)^2.  For
-unsolvated small molecules in a non-periodic box, the <I>nsq</I> choice can
-sometimes be faster.  Either style should give the same answers.
-</P>
-<P>The <I>multi</I> style is a modified binning algorithm that is useful for
+always faster than the <em>nsq</em> style which scales as (N/P)^2.  For
+unsolvated small molecules in a non-periodic box, the <em>nsq</em> choice can
+sometimes be faster.  Either style should give the same answers.</p>
+<p>The <em>multi</em> style is a modified binning algorithm that is useful for
 systems with a wide range of cutoff distances, e.g. due to different
-size particles.  For the <I>bin</I> style, the bin size is set to 1/2 of
+size particles.  For the <em>bin</em> style, the bin size is set to 1/2 of
 the largest cutoff distance between any pair of atom types and a
 single set of bins is defined to search over for all atom types.  This
 can be inefficient if one pair of types has a very long cutoff, but
-other type pairs have a much shorter cutoff.  For style <I>multi</I> the
+other type pairs have a much shorter cutoff.  For style <em>multi</em> the
 bin size is set to 1/2 of the shortest cutoff distance and multiple
 sets of bins are defined to search over for different atom types.
 This imposes some extra setup overhead, but the searches themselves
-may be much faster for the short-cutoff cases.  See the <A HREF = "comm_modify.html">comm_modify
-mode multi</A> command for a communication option option
-that may also be beneficial for simulations of this kind.
-</P>
-<P>The <A HREF = "neigh_modify.html">neigh_modify</A> command has additional options
+may be much faster for the short-cutoff cases.  See the <a class="reference internal" href="comm_modify.html"><em>comm_modify mode multi</em></a> command for a communication option option
+that may also be beneficial for simulations of this kind.</p>
+<p>The <a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a> command has additional options
 that control how often neighbor lists are built and which pairs are
-stored in the list.
-</P>
-<P>When a run is finished, counts of the number of neighbors stored in
+stored in the list.</p>
+<p>When a run is finished, counts of the number of neighbors stored in
 the pairwise list and the number of times neighbor lists were built
-are printed to the screen and log file.  See <A HREF = "Section_start.html#start_8">this
-section</A> for details.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "neigh_modify.html">neigh_modify</A>, <A HREF = "units.html">units</A>,
-<A HREF = "cmom_modify.html">comm_modify</A>
-</P>
-<P><B>Default:</B>
-</P>
-0.3 bin for units = lj, skin = 0.3 sigma<BR>
-2.0 bin for units = real or metal, skin = 2.0 Angstroms<BR>
-0.001 bin for units = si, skin = 0.001 meters = 1.0 mm<BR>
-0.1 bin for units = cgs, skin = 0.1 cm = 1.0 mm <BR>
+are printed to the screen and log file.  See <a class="reference internal" href="Section_start.html#start-8"><span>this section</span></a> for details.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a>, <a class="reference internal" href="units.html"><em>units</em></a>,
+<code class="xref doc docutils literal"><span class="pre">comm_modify</span></code></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<div class="line-block">
+<div class="line">0.3 bin for units = lj, skin = 0.3 sigma</div>
+<div class="line">2.0 bin for units = real or metal, skin = 2.0 Angstroms</div>
+<div class="line">0.001 bin for units = si, skin = 0.001 meters = 1.0 mm</div>
+<div class="line">0.1 bin for units = cgs, skin = 0.1 cm = 1.0 mm</div>
+<div class="line"><br /></div>
+</div>
+</div>
+</div>
 
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diff --git a/doc/newton.html b/doc/newton.html
index 94e20608e6..03feaeb064 100644
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+++ b/doc/newton.html
@@ -1,67 +1,250 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-
-
-<HR>
-
-<H3>newton command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>newton flag
-newton flag1 flag2 
-</PRE>
-<UL><LI>flag = <I>on</I> or <I>off</I> for both pairwise and bonded interactions
-<LI>flag1 = <I>on</I> or <I>off</I> for pairwise interactions
-<LI>flag2 = <I>on</I> or <I>off</I> for bonded interactions 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>newton off
-newton on off 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This command turns Newton's 3rd law <I>on</I> or <I>off</I> for pairwise and
-bonded interactions.  For most problems, setting Newton's 3rd law to
-<I>on</I> means a modest savings in computation at the cost of two times
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>newton command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="newton-command">
+<span id="index-0"></span><h1>newton command<a class="headerlink" href="#newton-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>newton flag
+newton flag1 flag2
+</pre></div>
+</div>
+<ul class="simple">
+<li>flag = <em>on</em> or <em>off</em> for both pairwise and bonded interactions</li>
+<li>flag1 = <em>on</em> or <em>off</em> for pairwise interactions</li>
+<li>flag2 = <em>on</em> or <em>off</em> for bonded interactions</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>newton off
+newton on off
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command turns Newton&#8217;s 3rd law <em>on</em> or <em>off</em> for pairwise and
+bonded interactions.  For most problems, setting Newton&#8217;s 3rd law to
+<em>on</em> means a modest savings in computation at the cost of two times
 more communication.  Whether this is faster depends on problem size,
-force cutoff lengths, a machine's compute/communication ratio, and how
-many processors are being used.
-</P>
-<P>Setting the pairwise newton flag to <I>off</I> means that if two
+force cutoff lengths, a machine&#8217;s compute/communication ratio, and how
+many processors are being used.</p>
+<p>Setting the pairwise newton flag to <em>off</em> means that if two
 interacting atoms are on different processors, both processors compute
 their interaction and the resulting force information is not
-communicated.  Similarly, for bonded interactions, newton <I>off</I> means
+communicated.  Similarly, for bonded interactions, newton <em>off</em> means
 that if a bond, angle, dihedral, or improper interaction contains
 atoms on 2 or more processors, the interaction is computed by each
-processor.
-</P>
-<P>LAMMPS should produce the same answers for any newton flag settings,
-except for round-off issues.
-</P>
-<P>With <A HREF = "run_style.html">run_style</A> <I>respa</I> and only bonded interactions
+processor.</p>
+<p>LAMMPS should produce the same answers for any newton flag settings,
+except for round-off issues.</p>
+<p>With <a class="reference internal" href="run_style.html"><em>run_style</em></a> <em>respa</em> and only bonded interactions
 (bond, angle, etc) computed in the innermost timestep, it may be
-faster to turn newton <I>off</I> for bonded interactions, to avoid extra
-communication in the innermost loop.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>The newton bond setting cannot be changed after the simulation box is
-defined by a <A HREF = "read_data.html">read_data</A> or
-<A HREF = "create_box.html">create_box</A> command.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "run_style.html">run_style</A> respa
-</P>
-<P><B>Default:</B>
-</P>
-<PRE>newton on 
-</PRE>
-</HTML>
+faster to turn newton <em>off</em> for bonded interactions, to avoid extra
+communication in the innermost loop.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>The newton bond setting cannot be changed after the simulation box is
+defined by a <a class="reference internal" href="read_data.html"><em>read_data</em></a> or
+<a class="reference internal" href="create_box.html"><em>create_box</em></a> command.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="run_style.html"><em>run_style</em></a> respa</p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>newton on
+</pre></div>
+</div>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
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diff --git a/doc/next.html b/doc/next.html
index ed8effb539..b7e5e3f52e 100644
--- a/doc/next.html
+++ b/doc/next.html
@@ -1,109 +1,220 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
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+  
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+  
+  <title>next command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
+
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+  
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+  
+
+  
+  
+    
+
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+    <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
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+
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+  <script src="_static/js/modernizr.min.js"></script>
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+  <div class="wy-grid-for-nav">
+
+    
+    <nav data-toggle="wy-nav-shift" class="wy-nav-side">
+      <div class="wy-side-nav-search">
+        
+
+        
+          <a href="Manual.html" class="icon icon-home"> LAMMPS
+        
+
+        
+        </a>
+
+        
+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
+    <input type="hidden" name="check_keywords" value="yes" />
+    <input type="hidden" name="area" value="default" />
+  </form>
+</div>
+
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+      </div>
+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
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+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>next command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>next variables 
-</PRE>
-<UL><LI>variables = one or more variable names 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>next x
-next a t x myTemp 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This command is used with variables defined by the
-<A HREF = "variable.html">variable</A> command.  It assigns the next value to the
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>next command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="next-command">
+<span id="index-0"></span><h1>next command<a class="headerlink" href="#next-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>next variables
+</pre></div>
+</div>
+<ul class="simple">
+<li>variables = one or more variable names</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>next x
+next a t x myTemp
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command is used with variables defined by the
+<a class="reference internal" href="variable.html"><em>variable</em></a> command.  It assigns the next value to the
 variable from the list of values defined for that variable by the
-<A HREF = "variable.html">variable</A> command.  Thus when that variable is
+<a class="reference internal" href="variable.html"><em>variable</em></a> command.  Thus when that variable is
 subsequently substituted for in an input script command, the new value
-is used.
-</P>
-<P>See the <A HREF = "variable.html">variable</A> command for info on how to define and
+is used.</p>
+<p>See the <a class="reference internal" href="variable.html"><em>variable</em></a> command for info on how to define and
 use different kinds of variables in LAMMPS input scripts.  If a
-variable name is a single lower-case character from "a" to "z", it can
+variable name is a single lower-case character from &#8220;a&#8221; to &#8220;z&#8221;, it can
 be used in an input script command as $a or $z.  If it is multiple
-letters, it can be used as ${myTemp}.
-</P>
-<P>If multiple variables are used as arguments to the <I>next</I> command,
-then all must be of the same variable style: <I>index</I>, <I>loop</I>, <I>file</I>,
-<I>universe</I>, or <I>uloop</I>.  An exception is that <I>universe</I>- and
-<I>uloop</I>-style variables can be mixed in the same <I>next</I> command.
-</P>
-<P>All the variables specified with the next command are incremented by
-one value from their respective list of values.  A <I>file</I>-style
+letters, it can be used as ${myTemp}.</p>
+<p>If multiple variables are used as arguments to the <em>next</em> command,
+then all must be of the same variable style: <em>index</em>, <em>loop</em>, <em>file</em>,
+<em>universe</em>, or <em>uloop</em>.  An exception is that <em>universe</em>- and
+<em>uloop</em>-style variables can be mixed in the same <em>next</em> command.</p>
+<p>All the variables specified with the next command are incremented by
+one value from their respective list of values.  A <em>file</em>-style
 variable reads the next line from its associated file.  An
-<I>atomfile</I>-style variable reads the next set of lines (one per atom)
-from its associated file.  <I>String-</I> or <I>atom</I>- or <I>equal</I>- or
-<I>world</I>-style variables cannot be used with the the next command,
-since they only store a single value.
-</P>
-<P>When any of the variables in the next command has no more values, a
+<em>atomfile</em>-style variable reads the next set of lines (one per atom)
+from its associated file.  <em>String-</em> or <em>atom</em>- or <em>equal</em>- or
+<em>world</em>-style variables cannot be used with the the next command,
+since they only store a single value.</p>
+<p>When any of the variables in the next command has no more values, a
 flag is set that causes the input script to skip the next
-<A HREF = "jump.html">jump</A> command encountered.  This enables a loop containing
-a next command to exit.  As explained in the <A HREF = "variable.html">variable</A>
+<a class="reference internal" href="jump.html"><em>jump</em></a> command encountered.  This enables a loop containing
+a next command to exit.  As explained in the <a class="reference internal" href="variable.html"><em>variable</em></a>
 command, the variable that has exhausted its values is also deleted.
 This allows it to be used and re-defined later in the input script.
-<I>File</I>-style and <I>atomfile</I>-style variables are exhausted when the
-end-of-file is reached.
-</P>
-<P>When the next command is used with <I>index</I>- or <I>loop</I>-style variables,
+<em>File</em>-style and <em>atomfile</em>-style variables are exhausted when the
+end-of-file is reached.</p>
+<p>When the next command is used with <em>index</em>- or <em>loop</em>-style variables,
 the next value is assigned to the variable for all processors.  When
-the next command is used with <I>file</I>-style variables, the next line is
+the next command is used with <em>file</em>-style variables, the next line is
 read from its file and the string assigned to the variable.  When the
-next command is used with <I>atomfile</I>-style variables, the next set of
-per-atom values is read from its file and assigned to the variable.
-</P>
-<P>When the next command is used with <I>universe</I>- or <I>uloop</I>-style
-variables, all <I>universe</I>- or <I>uloop</I>-style variables must be listed
+next command is used with <em>atomfile</em>-style variables, the next set of
+per-atom values is read from its file and assigned to the variable.</p>
+<p>When the next command is used with <em>universe</em>- or <em>uloop</em>-style
+variables, all <em>universe</em>- or <em>uloop</em>-style variables must be listed
 in the next command.  This is because of the manner in which the
 incrementing is done, using a single lock file for all variables.  The
 next value (for each variable) is assigned to whichever processor
 partition executes the command first.  All processors in the partition
 are assigned the same value(s).  Running LAMMPS on multiple partitions
-of processors via the "-partition" command-line switch is described in
-<A HREF = "Section_start.html#start_7">this section</A> of the manual.  <I>Universe</I>-
-and <I>uloop</I>-style variables are incremented using the files
-"tmp.lammps.variable" and "tmp.lammps.variable.lock" which you will
-see in your directory during and after such a LAMMPS run.
-</P>
-<P>Here is an example of running a series of simulations using the next
-command with an <I>index</I>-style variable.  If this input script is named
+of processors via the &#8220;-partition&#8221; command-line switch is described in
+<a class="reference internal" href="Section_start.html#start-7"><span>this section</span></a> of the manual.  <em>Universe</em>-
+and <em>uloop</em>-style variables are incremented using the files
+&#8220;tmp.lammps.variable&#8221; and &#8220;tmp.lammps.variable.lock&#8221; which you will
+see in your directory during and after such a LAMMPS run.</p>
+<p>Here is an example of running a series of simulations using the next
+command with an <em>index</em>-style variable.  If this input script is named
 in.polymer, 8 simulations would be run using data files from
-directories run1 thru run8.
-</P>
-<PRE>variable d index run1 run2 run3 run4 run5 run6 run7 run8
+directories run1 thru run8.</p>
+<div class="highlight-python"><div class="highlight"><pre>variable d index run1 run2 run3 run4 run5 run6 run7 run8
 shell cd $d
 read_data data.polymer
 run 10000
 shell cd ..
 clear
 next d
-jump in.polymer 
-</PRE>
-<P>If the variable "d" were of style <I>universe</I>, and the same in.polymer
+jump in.polymer
+</pre></div>
+</div>
+<p>If the variable &#8220;d&#8221; were of style <em>universe</em>, and the same in.polymer
 input script were run on 3 partitions of processors, then the first 3
 simulations would begin, one on each set of processors.  Whichever
-partition finished first, it would assign variable "d" the 4th value
+partition finished first, it would assign variable &#8220;d&#8221; the 4th value
 and run another simulation, and so forth until all 8 simulations were
-finished.
-</P>
-<P>Jump and next commands can also be nested to enable multi-level loops.
-For example, this script will run 15 simulations in a double loop.
-</P>
-<PRE>variable i loop 3
+finished.</p>
+<p>Jump and next commands can also be nested to enable multi-level loops.
+For example, this script will run 15 simulations in a double loop.</p>
+<div class="highlight-python"><div class="highlight"><pre>variable i loop 3
   variable j loop 5
   clear
   ...
@@ -113,36 +224,102 @@ For example, this script will run 15 simulations in a double loop.
   next j
   jump in.script
 next i
-jump in.script 
-</PRE>
-<P>Here is an example of a double loop which uses the <A HREF = "if.html">if</A> and
-<A HREF = "jump.html">jump</A> commands to break out of the inner loop when a
-condition is met, then continues iterating thru the outer loop.
-</P>
-<PRE>label	    loopa
+jump in.script
+</pre></div>
+</div>
+<p>Here is an example of a double loop which uses the <a class="reference internal" href="if.html"><em>if</em></a> and
+<a class="reference internal" href="jump.html"><em>jump</em></a> commands to break out of the inner loop when a
+condition is met, then continues iterating thru the outer loop.</p>
+<div class="highlight-python"><div class="highlight"><pre>label            loopa
 variable    a loop 5
-  label	    loopb
+  label          loopb
   variable  b loop 5
-  print	    "A,B = $a,$b"
+  print          &quot;A,B = $a,$b&quot;
   run       10000
-  if	    $b > 2 then "jump in.script break"
-  next	    b
-  jump	    in.script loopb
-label	    break
-variable    b delete 
-</PRE>
-<PRE>next	    a
-jump	    in.script loopa 
-</PRE>
-<P><B>Restrictions:</B>
-</P>
-<P>As described above.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "jump.html">jump</A>, <A HREF = "include.html">include</A>, <A HREF = "shell.html">shell</A>,
-<A HREF = "variable.html">variable</A>,
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+  if     $b &gt; 2 then &quot;jump in.script break&quot;
+  next           b
+  jump           in.script loopb
+label            break
+variable    b delete
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>next     a
+jump     in.script loopa
+</pre></div>
+</div>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>As described above.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="jump.html"><em>jump</em></a>, <a class="reference internal" href="include.html"><em>include</em></a>, <a class="reference internal" href="shell.html"><em>shell</em></a>,
+<a class="reference internal" href="variable.html"><em>variable</em></a>,</p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+  </div>
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+
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+
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+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
+            FILE_SUFFIX:'.html',
+            HAS_SOURCE:  true
+        };
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diff --git a/doc/package.html b/doc/package.html
index 5c0dd866d8..620ce5c359 100644
--- a/doc/package.html
+++ b/doc/package.html
@@ -1,115 +1,231 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
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+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
+  <title>package command &mdash; LAMMPS 15 May 2015 version documentation</title>
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+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>package command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>package style args 
-</PRE>
-<UL><LI>style = <I>cuda</I> or <I>gpu</I> or <I>intel</I> or <I>kokkos</I> or <I>omp</I> 
-
-<LI>args = arguments specific to the style 
-
-<PRE>  <I>cuda</I> args = Ngpu keyword value ...
+      
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+    <li>package command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="package-command">
+<span id="index-0"></span><h1>package command<a class="headerlink" href="#package-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>package style args
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>cuda</em> or <em>gpu</em> or <em>intel</em> or <em>kokkos</em> or <em>omp</em></li>
+<li>args = arguments specific to the style</li>
+</ul>
+<pre class="literal-block">
+<em>cuda</em> args = Ngpu keyword value ...
     Ngpu = # of GPUs per node
     zero or more keyword/value pairs may be appended
-    keywords = <I>newton</I> or <I>gpuID</I> or <I>timing</I> or <I>test</I> or <I>thread</I>
-      <I>newton</I> = <I>off</I> or <I>on</I>
+    keywords = <em>newton</em> or <em>gpuID</em> or <em>timing</em> or <em>test</em> or <em>thread</em>
+      <em>newton</em> = <em>off</em> or <em>on</em>
         off = set Newton pairwise and bonded flags off (default)
         on = set Newton pairwise and bonded flags on
-      <I>gpuID</I> values = gpu1 .. gpuN
+      <em>gpuID</em> values = gpu1 .. gpuN
         gpu1 .. gpuN = IDs of the Ngpu GPUs to use
-      <I>timing</I> values = none
-      <I>test</I> values = id
+      <em>timing</em> values = none
+      <em>test</em> values = id
         id = atom-ID of a test particle
-      <I>thread</I> = auto or tpa or bpa
+      <em>thread</em> = auto or tpa or bpa
         auto = test whether tpa or bpa is faster
         tpa = one thread per atom
         bpa = one block per atom
-  <I>gpu</I> args = Ngpu keyword value ...
+  <em>gpu</em> args = Ngpu keyword value ...
     Ngpu = # of GPUs per node
-    zero or more keyword/value pairs may be appended 
-    keywords = <I>neigh</I> or <I>newton</I> or <I>binsize</I> or <I>split</I> or <I>gpuID</I> or <I>tpa</I> or <I>device</I>
-      <I>neigh</I> value = <I>yes</I> or <I>no</I>
+    zero or more keyword/value pairs may be appended
+    keywords = <em>neigh</em> or <em>newton</em> or <em>binsize</em> or <em>split</em> or <em>gpuID</em> or <em>tpa</em> or <em>device</em>
+      <em>neigh</em> value = <em>yes</em> or <em>no</em>
         yes = neighbor list build on GPU (default)
         no = neighbor list build on CPU
-      <I>newton</I> = <I>off</I> or <I>on</I>
+      <em>newton</em> = <em>off</em> or <em>on</em>
         off = set Newton pairwise flag off (default and required)
         on = set Newton pairwise flag on (currently not allowed)
-      <I>binsize</I> value = size
+      <em>binsize</em> value = size
         size = bin size for neighbor list construction (distance units)
-      <I>split</I> = fraction
+      <em>split</em> = fraction
         fraction = fraction of atoms assigned to GPU (default = 1.0)
-      <I>gpuID</I> values = first last
+      <em>gpuID</em> values = first last
         first = ID of first GPU to be used on each node
         last = ID of last GPU to be used on each node
-      <I>tpa</I> value = Nthreads
+      <em>tpa</em> value = Nthreads
         Nthreads = # of GPU threads used per atom
-      <I>device</I> value = device_type
-        device_type = <I>kepler</I> or <I>fermi</I> or <I>cypress</I> or <I>generic</I>
-  <I>intel</I> args = NPhi keyword value ...
+      <em>device</em> value = device_type
+        device_type = <em>kepler</em> or <em>fermi</em> or <em>cypress</em> or <em>generic</em>
+  <em>intel</em> args = NPhi keyword value ...
     Nphi = # of coprocessors per node
-    zero or more keyword/value pairs may be appended 
-    keywords = <I>omp</I> or <I>mode</I> or <I>balance</I> or <I>ghost</I> or <I>tpc</I> or <I>tptask</I> or <I>no_affinity</I>
-      <I>omp</I> value = Nthreads
+    zero or more keyword/value pairs may be appended
+    keywords = <em>omp</em> or <em>mode</em> or <em>balance</em> or <em>ghost</em> or <em>tpc</em> or <em>tptask</em> or <em>no_affinity</em>
+      <em>omp</em> value = Nthreads
         Nthreads = number of OpenMP threads to use on CPU (default = 0)
-      <I>mode</I> value = <I>single</I> or <I>mixed</I> or <I>double</I>
+      <em>mode</em> value = <em>single</em> or <em>mixed</em> or <em>double</em>
         single = perform force calculations in single precision
         mixed = perform force calculations in mixed precision
         double = perform force calculations in double precision
-      <I>balance</I> value = split
+      <em>balance</em> value = split
         split = fraction of work to offload to coprocessor, -1 for dynamic
-      <I>ghost</I> value = <I>yes</I> or <I>no</I>
+      <em>ghost</em> value = <em>yes</em> or <em>no</em>
         yes = include ghost atoms for offload
         no = do not include ghost atoms for offload
-      <I>tpc</I> value = Ntpc
+      <em>tpc</em> value = Ntpc
         Ntpc = max number of coprocessor threads per coprocessor core (default = 4)
-      <I>tptask</I> value = Ntptask
+      <em>tptask</em> value = Ntptask
         Ntptask = max number of coprocessor threads per MPI task (default = 240)
-      <I>no_affinity</I> values = none
-  <I>kokkos</I> args = keyword value ...
+      <em>no_affinity</em> values = none
+  <em>kokkos</em> args = keyword value ...
     zero or more keyword/value pairs may be appended
-    keywords = <I>neigh</I> or <I>newton</I> or <I>binsize</I> or <I>comm</I> or <I>comm/exchange</I> or <I>comm/forward</I>
-      <I>neigh</I> value = <I>full</I> or <I>half/thread</I> or <I>half</I> or <I>n2</I> or <I>full/cluster</I>
+    keywords = <em>neigh</em> or <em>newton</em> or <em>binsize</em> or <em>comm</em> or <em>comm/exchange</em> or <em>comm/forward</em>
+      <em>neigh</em> value = <em>full</em> or <em>half/thread</em> or <em>half</em> or <em>n2</em> or <em>full/cluster</em>
         full = full neighbor list
         half/thread = half neighbor list built in thread-safe manner
         half = half neighbor list, not thread-safe, only use when 1 thread/MPI task
         n2 = non-binning neighbor list build, O(N^2) algorithm
         full/cluster = full neighbor list with clustered groups of atoms
-      <I>newton</I> = <I>off</I> or <I>on</I>
+      <em>newton</em> = <em>off</em> or <em>on</em>
         off = set Newton pairwise and bonded flags off (default)
         on = set Newton pairwise and bonded flags on
-      <I>binsize</I> value = size
+      <em>binsize</em> value = size
         size = bin size for neighbor list construction (distance units)
-      <I>comm</I> value = <I>no</I> or <I>host</I> or <I>device</I>
+      <em>comm</em> value = <em>no</em> or <em>host</em> or <em>device</em>
         use value for both comm/exchange and comm/forward
-      <I>comm/exchange</I> value = <I>no</I> or <I>host</I> or <I>device</I>
-      <I>comm/forward</I> value = <I>no</I> or <I>host</I> or <I>device</I>
+      <em>comm/exchange</em> value = <em>no</em> or <em>host</em> or <em>device</em>
+      <em>comm/forward</em> value = <em>no</em> or <em>host</em> or <em>device</em>
         no = perform communication pack/unpack in non-KOKKOS mode
         host = perform pack/unpack on host (e.g. with OpenMP threading)
         device = perform pack/unpack on device (e.g. on GPU)
-  <I>omp</I> args = Nthreads keyword value ...
+  <em>omp</em> args = Nthreads keyword value ...
     Nthread = # of OpenMP threads to associate with each MPI process
-    zero or more keyword/value pairs may be appended 
-    keywords = <I>neigh</I>
-      <I>neigh</I> value = <I>yes</I> or <I>no</I>
+    zero or more keyword/value pairs may be appended
+    keywords = <em>neigh</em>
+      <em>neigh</em> value = <em>yes</em> or <em>no</em>
         yes = threaded neighbor list build (default)
-        no = non-threaded neighbor list build 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>package gpu 1
+        no = non-threaded neighbor list build
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>package gpu 1
 package gpu 1 split 0.75
 package gpu 2 split -1.0
 package cuda 2 gpuID 0 2
@@ -118,367 +234,320 @@ package kokkos neigh half/thread comm device
 package omp 0 neigh no
 package omp 4
 package intel 1
-package intel 2 omp 4 mode mixed balance 0.5 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This command invokes package-specific settings for the various
+package intel 2 omp 4 mode mixed balance 0.5
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command invokes package-specific settings for the various
 accelerator packages available in LAMMPS.  Currently the following
 packages use settings from this command: USER-CUDA, GPU, USER-INTEL,
-KOKKOS, and USER-OMP.
-</P>
-<P>If this command is specified in an input script, it must be near the
+KOKKOS, and USER-OMP.</p>
+<p>If this command is specified in an input script, it must be near the
 top of the script, before the simulation box has been defined.  This
 is because it specifies settings that the accelerator packages use in
-their intialization, before a simultion is defined.
-</P>
-<P>This command can also be specified from the command-line when
-launching LAMMPS, using the "-pk" <A HREF = "Section_start.html#start_7">command-line
-switch</A>.  The syntax is exactly the same as
-when used in an input script.
-</P>
-<P>Note that all of the accelerator packages require the package command
+their intialization, before a simultion is defined.</p>
+<p>This command can also be specified from the command-line when
+launching LAMMPS, using the &#8220;-pk&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.  The syntax is exactly the same as
+when used in an input script.</p>
+<p>Note that all of the accelerator packages require the package command
 to be specified (except the OPT package), if the package is to be used
 in a simulation (LAMMPS can be built with an accelerator package
 without using it in a particular simulation).  However, in all cases,
 a default version of the command is typically invoked by other
-accelerator settings.
-</P>
-<P>The USER-CUDA and KOKKOS packages require a "-c on" or "-k on"
-<A HREF = "Section_start.html#start_7">command-line switch</A> respectively, which
-invokes a "package cuda" or "package kokkos" command with default
-settings.
-</P>
-<P>For the GPU, USER-INTEL, and USER-OMP packages, if a "-sf gpu" or "-sf
-intel" or "-sf omp" <A HREF = "Section_start.html#start_7">command-line switch</A>
+accelerator settings.</p>
+<p>The USER-CUDA and KOKKOS packages require a &#8220;-c on&#8221; or &#8220;-k on&#8221;
+<a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> respectively, which
+invokes a &#8220;package cuda&#8221; or &#8220;package kokkos&#8221; command with default
+settings.</p>
+<p>For the GPU, USER-INTEL, and USER-OMP packages, if a &#8220;-sf gpu&#8221; or &#8220;-sf
+intel&#8221; or &#8220;-sf omp&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>
 is used to auto-append accelerator suffixes to various styles in the
-input script, then those switches also invoke a "package gpu",
-"package intel", or "package omp" command with default settings.
-</P>
-<P>IMPORTANT NOTE: A package command for a particular style can be
-invoked multiple times when a simulation is setup, e.g. by the "-c
-on", "-k on", "-sf", and "-pk" <A HREF = "Section_start.html#start_7">command-line
-switches</A>, and by using this command in an
+input script, then those switches also invoke a &#8220;package gpu&#8221;,
+&#8220;package intel&#8221;, or &#8220;package omp&#8221; command with default settings.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">A package command for a particular style can be
+invoked multiple times when a simulation is setup, e.g. by the &#8220;-c
+on&#8221;, &#8220;-k on&#8221;, &#8220;-sf&#8221;, and &#8220;-pk&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switches</span></a>, and by using this command in an
 input script.  Each time it is used all of the style options are set,
 either to default values or to specified settings.  I.e. settings from
-previous invocations do not persist across multiple invocations.
-</P>
-<P>See the <A HREF = "Section_accelerate.html">Section Accelerate</A> section of the
+previous invocations do not persist across multiple invocations.</p>
+</div>
+<p>See the <a class="reference internal" href="Section_accelerate.html"><em>Section Accelerate</em></a> section of the
 manual for more details about using the various accelerator packages
-for speeding up LAMMPS simulations.
-</P>
-<HR>
-
-<P>The <I>cuda</I> style invokes settings associated with the use of the
-USER-CUDA package.
-</P>
-<P>The <I>Ngpus</I> argument sets the number of GPUs per node.  There must be
-exactly one MPI task per GPU, as set by the mpirun or mpiexec command.
-</P>
-<P>Optional keyword/value pairs can also be specified.  Each has a
-default value as listed below.
-</P>
-<P>The <I>newton</I> keyword sets the Newton flags for pairwise and bonded
-interactions to <I>off</I> or <I>on</I>, the same as the <A HREF = "newton.html">newton</A>
-command allows.  The default is <I>off</I> because this will almost always
+for speeding up LAMMPS simulations.</p>
+<hr class="docutils" />
+<p>The <em>cuda</em> style invokes settings associated with the use of the
+USER-CUDA package.</p>
+<p>The <em>Ngpus</em> argument sets the number of GPUs per node.  There must be
+exactly one MPI task per GPU, as set by the mpirun or mpiexec command.</p>
+<p>Optional keyword/value pairs can also be specified.  Each has a
+default value as listed below.</p>
+<p>The <em>newton</em> keyword sets the Newton flags for pairwise and bonded
+interactions to <em>off</em> or <em>on</em>, the same as the <a class="reference internal" href="newton.html"><em>newton</em></a>
+command allows.  The default is <em>off</em> because this will almost always
 give better performance for the USER-CUDA package.  This means
-more computation is done, but less communication.
-</P>
-<P>The <I>gpuID</I> keyword allows selection of which GPUs on each node will
+more computation is done, but less communication.</p>
+<p>The <em>gpuID</em> keyword allows selection of which GPUs on each node will
 be used for a simulation.  GPU IDs range from 0 to N-1 where N is the
 physical number of GPUs/node.  An ID is specified for each of the
 Ngpus being used.  For example if you have three GPUs on a machine,
 one of which is used for the X-Server (the GPU with the ID 1) while
 the others (with IDs 0 and 2) are used for computations you would
-specify:
-</P>
-<PRE>package cuda 2 gpuID 0 2 
-</PRE>
-<P>The purpose of the <I>gpuID</I> keyword is to allow two (or more)
+specify:</p>
+<div class="highlight-python"><div class="highlight"><pre>package cuda 2 gpuID 0 2
+</pre></div>
+</div>
+<p>The purpose of the <em>gpuID</em> keyword is to allow two (or more)
 simulations to be run on one workstation.  In that case one could set
 the first simulation to use GPU 0 and the second to use GPU 1. This is
-not necessary however, if the GPUs are in what is called <I>compute
-exclusive</I> mode.  Using that setting, every process will get its own
-GPU automatically.  This <I>compute exclusive</I> mode can be set as root
-using the <I>nvidia-smi</I> tool which is part of the CUDA installation.
-</P>
-<P>Also note that if the <I>gpuID</I> keyword is not used, the USER-CUDA
+not necessary however, if the GPUs are in what is called <em>compute
+exclusive</em> mode.  Using that setting, every process will get its own
+GPU automatically.  This <em>compute exclusive</em> mode can be set as root
+using the <em>nvidia-smi</em> tool which is part of the CUDA installation.</p>
+<p>Also note that if the <em>gpuID</em> keyword is not used, the USER-CUDA
 package sorts existing GPUs on each node according to their number of
 multiprocessors.  This way, compute GPUs will be priorized over
-X-Server GPUs.
-</P>
-<P>If the <I>timing</I> keyword is specified, detailed timing information for
-various subroutines will be output.
-</P>
-<P>If the <I>test</I> keyword is specified, information for the specified atom
+X-Server GPUs.</p>
+<p>If the <em>timing</em> keyword is specified, detailed timing information for
+various subroutines will be output.</p>
+<p>If the <em>test</em> keyword is specified, information for the specified atom
 with atom-ID will be output at several points during each timestep.
 This is mainly usefull for debugging purposes.  Note that the
-simulation slow down dramatically if this option is used.
-</P>
-<P>The <I>thread</I> keyword can be used to specify how GPU threads are
+simulation slow down dramatically if this option is used.</p>
+<p>The <em>thread</em> keyword can be used to specify how GPU threads are
 assigned work during pair style force evaluation.  If the value =
-<I>tpa</I>, one thread per atom is used.  If the value = <I>bpa</I>, one block
-per atom is used.  If the value = <I>auto</I>, a short test is performed at
-the beginning of each run to determing where <I>tpa</I> or <I>bpa</I> mode is
-faster.  The result of this test is output.  Since <I>auto</I> is the
-default value, it is usually not necessary to use this keyword.
-</P>
-<HR>
-
-<P>The <I>gpu</I> style invokes settings associated with the use of the GPU
-package.
-</P>
-<P>The <I>Ngpu</I> argument sets the number of GPUs per node.  There must be
+<em>tpa</em>, one thread per atom is used.  If the value = <em>bpa</em>, one block
+per atom is used.  If the value = <em>auto</em>, a short test is performed at
+the beginning of each run to determing where <em>tpa</em> or <em>bpa</em> mode is
+faster.  The result of this test is output.  Since <em>auto</em> is the
+default value, it is usually not necessary to use this keyword.</p>
+<hr class="docutils" />
+<p>The <em>gpu</em> style invokes settings associated with the use of the GPU
+package.</p>
+<p>The <em>Ngpu</em> argument sets the number of GPUs per node.  There must be
 at least as many MPI tasks per node as GPUs, as set by the mpirun or
-mpiexec command.  If there are more MPI tasks (per node) 
-than GPUs, multiple MPI tasks will share each GPU.
-</P>
-<P>Optional keyword/value pairs can also be specified.  Each has a
-default value as listed below.
-</P>
-<P>The <I>neigh</I> keyword specifies where neighbor lists for pair style
-computation will be built.  If <I>neigh</I> is <I>yes</I>, which is the default,
-neighbor list building is performed on the GPU.  If <I>neigh</I> is <I>no</I>,
+mpiexec command.  If there are more MPI tasks (per node)
+than GPUs, multiple MPI tasks will share each GPU.</p>
+<p>Optional keyword/value pairs can also be specified.  Each has a
+default value as listed below.</p>
+<p>The <em>neigh</em> keyword specifies where neighbor lists for pair style
+computation will be built.  If <em>neigh</em> is <em>yes</em>, which is the default,
+neighbor list building is performed on the GPU.  If <em>neigh</em> is <em>no</em>,
 neighbor list building is performed on the CPU.  GPU neighbor list
 building currently cannot be used with a triclinic box.  GPU neighbor
 list calculation currently cannot be used with
-<A HREF = "pair_hybrid.html">hybrid</A> pair styles.  GPU neighbor lists are not
+<a class="reference internal" href="pair_hybrid.html"><em>hybrid</em></a> pair styles.  GPU neighbor lists are not
 compatible with comannds that are not GPU-enabled.  When a non-GPU
 enabled command requires a neighbor list, it will also be built on the
 CPU.  In these cases, it will typically be more efficient to only use
-CPU neighbor list builds.
-</P>
-<P>The <I>newton</I> keyword sets the Newton flags for pairwise (not bonded)
-interactions to <I>off</I> or <I>on</I>, the same as the <A HREF = "newton.html">newton</A>
-command allows.  Currently, only an <I>off</I> value is allowed, since all
+CPU neighbor list builds.</p>
+<p>The <em>newton</em> keyword sets the Newton flags for pairwise (not bonded)
+interactions to <em>off</em> or <em>on</em>, the same as the <a class="reference internal" href="newton.html"><em>newton</em></a>
+command allows.  Currently, only an <em>off</em> value is allowed, since all
 the GPU package pair styles require this setting.  This means more
 computation is done, but less communication.  In the future a value of
-<I>on</I> may be allowed, so the <I>newton</I> keyword is included as an option
+<em>on</em> may be allowed, so the <em>newton</em> keyword is included as an option
 for compatibility with the package command for other accelerator
 styles.  Note that the newton setting for bonded interactions is not
-affected by this keyword.
-</P>
-<P>The <I>binsize</I> keyword sets the size of bins used to bin atoms in
-neighbor list builds performed on the GPU, if <I>neigh</I> = <I>yes</I> is set.
-If <I>binsize</I> is set to 0.0 (the default), then bins = the size of the
+affected by this keyword.</p>
+<p>The <em>binsize</em> keyword sets the size of bins used to bin atoms in
+neighbor list builds performed on the GPU, if <em>neigh</em> = <em>yes</em> is set.
+If <em>binsize</em> is set to 0.0 (the default), then bins = the size of the
 pairwise cutoff + neighbor skin distance.  This is 2x larger than the
 LAMMPS default used for neighbor list building on the CPU.  This will
 be close to optimal for the GPU, so you do not normally need to use
 this keyword.  Note that if you use a longer-than-usual pairwise
 cutoff, e.g. to allow for a smaller fraction of KSpace work with a
-<A HREF = "kspace_style.html">long-range Coulombic solver</A> because the GPU is
+<a class="reference internal" href="kspace_style.html"><em>long-range Coulombic solver</em></a> because the GPU is
 faster at performing pairwise interactions, then it may be optimal to
-make the <I>binsize</I> smaller than the default.  For example, with a
-cutoff of 20*sigma in LJ <A HREF = "units.html">units</A> and a neighbor skin
-distance of sigma, a <I>binsize</I> = 5.25*sigma can be more efficient than
-the default.
-</P>
-<P>The <I>split</I> keyword can be used for load balancing force calculations
-between CPU and GPU cores in GPU-enabled pair styles. If 0 < <I>split</I> <
+make the <em>binsize</em> smaller than the default.  For example, with a
+cutoff of 20*sigma in LJ <a class="reference internal" href="units.html"><em>units</em></a> and a neighbor skin
+distance of sigma, a <em>binsize</em> = 5.25*sigma can be more efficient than
+the default.</p>
+<p>The <em>split</em> keyword can be used for load balancing force calculations
+between CPU and GPU cores in GPU-enabled pair styles. If 0 &lt; <em>split</em> &lt;
 1.0, a fixed fraction of particles is offloaded to the GPU while force
 calculation for the other particles occurs simulataneously on the CPU.
-If <I>split</I> < 0.0, the optimal fraction (based on CPU and GPU timings)
+If <em>split</em> &lt; 0.0, the optimal fraction (based on CPU and GPU timings)
 is calculated every 25 timesteps, i.e. dynamic load-balancing across
-the CPU and GPU is performed.  If <I>split</I> = 1.0, all force
+the CPU and GPU is performed.  If <em>split</em> = 1.0, all force
 calculations for GPU accelerated pair styles are performed on the GPU.
-In this case, other <A HREF = "pair_hybrid.html">hybrid</A> pair interactions,
-<A HREF = "bond_style.html">bond</A>, <A HREF = "angle_style.html">angle</A>,
-<A HREF = "dihedral_style.html">dihedral</A>, <A HREF = "improper_style.html">improper</A>, and
-<A HREF = "kspace_style.html">long-range</A> calculations can be performed on the
+In this case, other <a class="reference internal" href="pair_hybrid.html"><em>hybrid</em></a> pair interactions,
+<a class="reference internal" href="bond_style.html"><em>bond</em></a>, <a class="reference internal" href="angle_style.html"><em>angle</em></a>,
+<a class="reference internal" href="dihedral_style.html"><em>dihedral</em></a>, <a class="reference internal" href="improper_style.html"><em>improper</em></a>, and
+<a class="reference internal" href="kspace_style.html"><em>long-range</em></a> calculations can be performed on the
 CPU while the GPU is performing force calculations for the GPU-enabled
 pair style.  If all CPU force computations complete before the GPU
 completes, LAMMPS will block until the GPU has finished before
-continuing the timestep.
-</P>
-<P>As an example, if you have two GPUs per node and 8 CPU cores per node,
+continuing the timestep.</p>
+<p>As an example, if you have two GPUs per node and 8 CPU cores per node,
 and would like to run on 4 nodes (32 cores) with dynamic balancing of
-force calculation across CPU and GPU cores, you could specify
-</P>
-<PRE>mpirun -np 32 -sf gpu -in in.script    # launch command
-package gpu 2 split -1                 # input script command 
-</PRE>
-<P>In this case, all CPU cores and GPU devices on the nodes would be
+force calculation across CPU and GPU cores, you could specify</p>
+<div class="highlight-python"><div class="highlight"><pre>mpirun -np 32 -sf gpu -in in.script    # launch command
+package gpu 2 split -1                 # input script command
+</pre></div>
+</div>
+<p>In this case, all CPU cores and GPU devices on the nodes would be
 utilized.  Each GPU device would be shared by 4 CPU cores. The CPU
 cores would perform force calculations for some fraction of the
 particles at the same time the GPUs performed force calculation for
-the other particles.  
-</P>
-<P>The <I>gpuID</I> keyword allows selection of which GPUs on each node will
-be used for a simulation.  The <I>first</I> and <I>last</I> values specify the
+the other particles.</p>
+<p>The <em>gpuID</em> keyword allows selection of which GPUs on each node will
+be used for a simulation.  The <em>first</em> and <em>last</em> values specify the
 GPU IDs to use (from 0 to Ngpu-1).  By default, first = 0 and last =
 Ngpu-1, so that all GPUs are used, assuming Ngpu is set to the number
 of physical GPUs.  If you only wish to use a subset, set Ngpu to a
-smaller number and first/last to a sub-range of the available GPUs.
-</P>
-<P>The <I>tpa</I> keyword sets the number of GPU thread per atom used to
+smaller number and first/last to a sub-range of the available GPUs.</p>
+<p>The <em>tpa</em> keyword sets the number of GPU thread per atom used to
 perform force calculations.  With a default value of 1, the number of
 threads will be chosen based on the pair style, however, the value can
 be set explicitly with this keyword to fine-tune performance.  For
 large cutoffs or with a small number of particles per GPU, increasing
 the value can improve performance. The number of threads per atom must
-be a power of 2 and currently cannot be greater than 32.
-</P>
-<P>The <I>device</I> keyword can be used to tune parameters optimized for a
-specific accelerator, when using OpenCL.  For CUDA, the <I>device</I>
+be a power of 2 and currently cannot be greater than 32.</p>
+<p>The <em>device</em> keyword can be used to tune parameters optimized for a
+specific accelerator, when using OpenCL.  For CUDA, the <em>device</em>
 keyword is ignored.  Currently, the device type is limited to NVIDIA
 Kepler, NVIDIA Fermi, AMD Cypress, or a generic device.  More devices
 may be added later.  The default device type can be specified when
 building LAMMPS with the GPU library, via settings in the
-lib/gpu/Makefile that is used.
-</P>
-<HR>
-
-<P>The <I>intel</I> style invokes settings associated with the use of the
-USER-INTEL package.  All of its settings, except the <I>omp</I> and <I>mode</I>
+lib/gpu/Makefile that is used.</p>
+<hr class="docutils" />
+<p>The <em>intel</em> style invokes settings associated with the use of the
+USER-INTEL package.  All of its settings, except the <em>omp</em> and <em>mode</em>
 keywords, are ignored if LAMMPS was not built with Xeon Phi
-coprocessor support.  All of its settings, including the <I>omp</I> and
-<I>mode</I> keyword are applicable if LAMMPS was built with coprocessor
-support.
-</P>
-<P>The <I>Nphi</I> argument sets the number of coprocessors per node.
+coprocessor support.  All of its settings, including the <em>omp</em> and
+<em>mode</em> keyword are applicable if LAMMPS was built with coprocessor
+support.</p>
+<p>The <em>Nphi</em> argument sets the number of coprocessors per node.
 This can be set to any value, including 0, if LAMMPS was not
-built with coprocessor support.
-</P>
-<P>Optional keyword/value pairs can also be specified.  Each has a
-default value as listed below.
-</P>
-<P>The <I>omp</I> keyword determines the number of OpenMP threads allocated
+built with coprocessor support.</p>
+<p>Optional keyword/value pairs can also be specified.  Each has a
+default value as listed below.</p>
+<p>The <em>omp</em> keyword determines the number of OpenMP threads allocated
 for each MPI task when any portion of the interactions computed by a
 USER-INTEL pair style are run on the CPU.  This can be the case even
-if LAMMPS was built with coprocessor support; see the <I>balance</I>
+if LAMMPS was built with coprocessor support; see the <em>balance</em>
 keyword discussion below.  If you are running with less MPI tasks/node
 than there are CPUs, it can be advantageous to use OpenMP threading on
-the CPUs.
-</P>
-<P>IMPORTANT NOTE: The <I>omp</I> keyword has nothing to do with coprocessor
-threads on the Xeon Phi; see the <I>tpc</I> and <I>tptask</I> keywords below for
-a discussion of coprocessor threads.
-</P>
-<P>The <I>Nthread</I> value for the <I>omp</I> keyword sets the number of OpenMP
-threads allocated for each MPI task.  Setting <I>Nthread</I> = 0 (the
+the CPUs.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The <em>omp</em> keyword has nothing to do with coprocessor
+threads on the Xeon Phi; see the <em>tpc</em> and <em>tptask</em> keywords below for
+a discussion of coprocessor threads.</p>
+</div>
+<p>The <em>Nthread</em> value for the <em>omp</em> keyword sets the number of OpenMP
+threads allocated for each MPI task.  Setting <em>Nthread</em> = 0 (the
 default) instructs LAMMPS to use whatever value is the default for the
 given OpenMP environment. This is usually determined via the
-<I>OMP_NUM_THREADS</I> environment variable or the compiler runtime, which
-is usually a value of 1.
-</P>
-<P>For more details, including examples of how to set the OMP_NUM_THREADS
-environment variable, see the discussion of the <I>Nthreads</I> setting on
-this doc page for the "package omp" command.  Nthreads is a required
+<em>OMP_NUM_THREADS</em> environment variable or the compiler runtime, which
+is usually a value of 1.</p>
+<p>For more details, including examples of how to set the OMP_NUM_THREADS
+environment variable, see the discussion of the <em>Nthreads</em> setting on
+this doc page for the &#8220;package omp&#8221; command.  Nthreads is a required
 argument for the USER-OMP package.  Its meaning is exactly the same
-for the USER-INTEL pacakge.
-</P>
-<P>IMPORTANT NOTE: If you build LAMMPS with both the USER-INTEL and
+for the USER-INTEL pacakge.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you build LAMMPS with both the USER-INTEL and
 USER-OMP packages, be aware that both packages allow setting of the
-<I>Nthreads</I> value via their package commands, but there is only a
-single global <I>Nthreads</I> value used by OpenMP.  Thus if both package
+<em>Nthreads</em> value via their package commands, but there is only a
+single global <em>Nthreads</em> value used by OpenMP.  Thus if both package
 commands are invoked, you should insure the two values are consistent.
 If they are not, the last one invoked will take precedence, for both
-packages.  Also note that if the "-sf intel" <A HREF = <A HREF = "Section_start.html#start_7">command-line"></A>
-switch</A> is used, it invokes a "package
-intel" command, followed by a "package omp" command, both with a
-setting of <I>Nthreads</I> = 0.
-</P>
-<P>The <I>mode</I> keyword determines the precision mode to use for
+packages.  Also note that if the &#8220;-sf intel&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> is used, it invokes a &#8220;package
+intel&#8221; command, followed by a &#8220;package omp&#8221; command, both with a
+setting of <em>Nthreads</em> = 0.</p>
+</div>
+<p>The <em>mode</em> keyword determines the precision mode to use for
 computing pair style forces, either on the CPU or on the coprocessor,
-when using a USER-INTEL supported <A HREF = "pair_style.html">pair style</A>.  It
-can take a value of <I>single</I>, <I>mixed</I> which is the default, or
-<I>double</I>.  <I>Single</I> means single precision is used for the entire
-force calculation.  <I>Mixed</I> means forces between a pair of atoms are
+when using a USER-INTEL supported <a class="reference internal" href="pair_style.html"><em>pair style</em></a>.  It
+can take a value of <em>single</em>, <em>mixed</em> which is the default, or
+<em>double</em>.  <em>Single</em> means single precision is used for the entire
+force calculation.  <em>Mixed</em> means forces between a pair of atoms are
 computed in single precision, but accumulated and stored in double
 precision, including storage of forces, torques, energies, and virial
-quantities.  <I>Double</I> means double precision is used for the entire
-force calculation.
-</P>
-<P>The <I>balance</I> keyword sets the fraction of <A HREF = "pair_style.html">pair
-style</A> work offloaded to the coprocessor for split
+quantities.  <em>Double</em> means double precision is used for the entire
+force calculation.</p>
+<p>The <em>balance</em> keyword sets the fraction of <a class="reference internal" href="pair_style.html"><em>pair style</em></a> work offloaded to the coprocessor for split
 values between 0.0 and 1.0 inclusive.  While this fraction of work is
 running on the coprocessor, other calculations will run on the host,
 including neighbor and pair calculations that are not offloaded, as
 well as angle, bond, dihedral, kspace, and some MPI communications.
-If <I>split</I> is set to -1, the fraction of work is dynamically adjusted
+If <em>split</em> is set to -1, the fraction of work is dynamically adjusted
 automatically throughout the run.  This typically give performance
-within 5 to 10 percent of the optimal fixed fraction.
-</P>
-<P>The <I>ghost</I> keyword determines whether or not ghost atoms, i.e. atoms
+within 5 to 10 percent of the optimal fixed fraction.</p>
+<p>The <em>ghost</em> keyword determines whether or not ghost atoms, i.e. atoms
 at the boundaries of proessor sub-domains, are offloaded for neighbor
-and force calculations.  When the value = "no", ghost atoms are not
+and force calculations.  When the value = &#8220;no&#8221;, ghost atoms are not
 offloaded.  This option can reduce the amount of data transfer with
 the coprocessor and can also overlap MPI communication of forces with
-computation on the coprocessor when the <A HREF = "newton.html">newton pair</A>
-setting is "on".  When the value = "yes", ghost atoms are offloaded.
+computation on the coprocessor when the <a class="reference internal" href="newton.html"><em>newton pair</em></a>
+setting is &#8220;on&#8221;.  When the value = &#8220;yes&#8221;, ghost atoms are offloaded.
 In some cases this can provide better performance, especially if the
-<I>balance</I> fraction is high.
-</P>
-<P>The <I>tpc</I> keyword sets the max # of coprocessor threads <I>Ntpc</I> that
+<em>balance</em> fraction is high.</p>
+<p>The <em>tpc</em> keyword sets the max # of coprocessor threads <em>Ntpc</em> that
 will run on each core of the coprocessor.  The default value = 4,
 which is the number of hardware threads per core supported by the
-current generation Xeon Phi chips.  
-</P>
-<P>The <I>tptask</I> keyword sets the max # of coprocessor threads (Ntptask</I>
+current generation Xeon Phi chips.</p>
+<p>The <em>tptask</em> keyword sets the max # of coprocessor threads (Ntptask*
 assigned to each MPI task.  The default value = 240, which is the
 total # of threads an entire current generation Xeon Phi chip can run
 (240 = 60 cores * 4 threads/core).  This means each MPI task assigned
 to the Phi will enough threads for the chip to run the max allowed,
 even if only 1 MPI task is assigned.  If 8 MPI tasks are assigned to
 the Phi, each will run with 30 threads.  If you wish to limit the
-number of threads per MPI task, set <I>tptask</I> to a smaller value.
-E.g. for <I>tptask</I> = 16, if 8 MPI tasks are assigned, each will run
-with 16 threads, for a total of 128.
-</P>
-<P>Note that the default settings for <I>tpc</I> and <I>tptask</I> are fine for
-most problems, regardless of how many MPI tasks you assign to a Phi.
-</P>
-<P>The <I>no_affinity</I> keyword will turn off automatic setting of core
+number of threads per MPI task, set <em>tptask</em> to a smaller value.
+E.g. for <em>tptask</em> = 16, if 8 MPI tasks are assigned, each will run
+with 16 threads, for a total of 128.</p>
+<p>Note that the default settings for <em>tpc</em> and <em>tptask</em> are fine for
+most problems, regardless of how many MPI tasks you assign to a Phi.</p>
+<p>The <em>no_affinity</em> keyword will turn off automatic setting of core
 affinity for MPI tasks and OpenMP threads on the host when using
-offload to a coprocessor. Affinity settings are used when possible 
-to prevent MPI tasks and OpenMP threads from being on separate NUMA 
-domains and to prevent offload threads from interfering with other 
-processes/threads used for LAMMPS.
-</P>
-<HR>
-
-<P>The <I>kokkos</I> style invokes settings associated with the use of the
-KOKKOS package.
-</P>
-<P>All of the settings are optional keyword/value pairs.  Each has a
-default value as listed below.
-</P>
-<P>The <I>neigh</I> keyword determines how neighbor lists are built.  A value
-of <I>half</I> uses half-neighbor lists, the same as used by most pair
-styles in LAMMPS.  A value of <I>half/thread</I> uses a thread-safe variant
-of the half-neighbor list.  It should be used instead of <I>half</I> when
+offload to a coprocessor. Affinity settings are used when possible
+to prevent MPI tasks and OpenMP threads from being on separate NUMA
+domains and to prevent offload threads from interfering with other
+processes/threads used for LAMMPS.</p>
+<hr class="docutils" />
+<p>The <em>kokkos</em> style invokes settings associated with the use of the
+KOKKOS package.</p>
+<p>All of the settings are optional keyword/value pairs.  Each has a
+default value as listed below.</p>
+<p>The <em>neigh</em> keyword determines how neighbor lists are built.  A value
+of <em>half</em> uses half-neighbor lists, the same as used by most pair
+styles in LAMMPS.  A value of <em>half/thread</em> uses a thread-safe variant
+of the half-neighbor list.  It should be used instead of <em>half</em> when
 running with more than 1 threads per MPI task on a CPU.  A value of
-<I>n2</I> uses an O(N^2) algorithm to build the neighbor list without
+<em>n2</em> uses an O(N^2) algorithm to build the neighbor list without
 binning, where N = # of atoms on a processor.  It is typically slower
-than the other methods, which use binning.
-</P>
-<P>A value of <I>full</I> uses a full neighbor lists and is the default.  This
-performs twice as much computation as the <I>half</I> option, however that
-is often a win because it is thread-safe and doesn't require atomic
-operations in the calculation of pair forces.  For that reason, <I>full</I>
+than the other methods, which use binning.</p>
+<p>A value of <em>full</em> uses a full neighbor lists and is the default.  This
+performs twice as much computation as the <em>half</em> option, however that
+is often a win because it is thread-safe and doesn&#8217;t require atomic
+operations in the calculation of pair forces.  For that reason, <em>full</em>
 is the default setting.  However, when running in MPI-only mode with 1
-thread per MPI task, <I>half</I> neighbor lists will typically be faster,
-just as it is for non-accelerated pair styles.
-</P>
-<P>A value of <I>full/cluster</I> is an experimental neighbor style, where
+thread per MPI task, <em>half</em> neighbor lists will typically be faster,
+just as it is for non-accelerated pair styles.</p>
+<p>A value of <em>full/cluster</em> is an experimental neighbor style, where
 particles interact with all particles within a small cluster, if at
 least one of the clusters particles is within the neighbor cutoff
 range.  This potentially allows for better vectorization on
 architectures such as the Intel Phi.  If also reduces the size of the
 neighbor list by roughly a factor of the cluster size, thus reducing
-the total memory footprint considerably.
-</P>
-<P>The <I>newton</I> keyword sets the Newton flags for pairwise and bonded
-interactions to <I>off</I> or <I>on</I>, the same as the <A HREF = "newton.html">newton</A>
-command allows.  The default is <I>off</I> because this will almost always
+the total memory footprint considerably.</p>
+<p>The <em>newton</em> keyword sets the Newton flags for pairwise and bonded
+interactions to <em>off</em> or <em>on</em>, the same as the <a class="reference internal" href="newton.html"><em>newton</em></a>
+command allows.  The default is <em>off</em> because this will almost always
 give better performance for the KOKKOS package.  This means more
 computation is done, but less communication.  However, when running in
-MPI-only mode with 1 thread per MPI task, a value of <I>on</I> will
-typically be faster, just as it is for non-accelerated pair styles.
-</P>
-<P>The <I>binsize</I> keyword sets the size of bins used to bin atoms in
-neighbor list builds.  The same value can be set by the <A HREF = "neigh_modify.html">neigh_modify
-binsize</A> command.  Making it an option in the
+MPI-only mode with 1 thread per MPI task, a value of <em>on</em> will
+typically be faster, just as it is for non-accelerated pair styles.</p>
+<p>The <em>binsize</em> keyword sets the size of bins used to bin atoms in
+neighbor list builds.  The same value can be set by the <a class="reference internal" href="neigh_modify.html"><em>neigh_modify binsize</em></a> command.  Making it an option in the
 package kokkos command allows it to be set from the command line.  The
 default value is 0.0, which means the LAMMPS default will be used,
 which is bins = 1/2 the size of the pairwise cutoff + neighbor skin
@@ -486,181 +555,209 @@ distance.  This is fine when neighbor lists are built on the CPU.  For
 GPU builds, a 2x larger binsize equal to the pairwise cutoff +
 neighbor skin, is often faster, which can be set by this keyword.
 Note that if you use a longer-than-usual pairwise cutoff, e.g. to
-allow for a smaller fraction of KSpace work with a <A HREF = "kspace_style.html">long-range
-Coulombic solver</A> because the GPU is faster at
+allow for a smaller fraction of KSpace work with a <a class="reference internal" href="kspace_style.html"><em>long-range Coulombic solver</em></a> because the GPU is faster at
 performing pairwise interactions, then this rule of thumb may give too
-large a binsize.
-</P>
-<P>The <I>comm</I> and <I>comm/exchange</I> and <I>comm/forward</I> keywords determine
+large a binsize.</p>
+<p>The <em>comm</em> and <em>comm/exchange</em> and <em>comm/forward</em> keywords determine
 whether the host or device performs the packing and unpacking of data
-when communicating per-atom data between processors.  "Exchange"
+when communicating per-atom data between processors.  &#8220;Exchange&#8221;
 communication happens only on timesteps that neighbor lists are
 rebuilt.  The data is only for atoms that migrate to new processors.
-"Forward" communication happens every timestep.  The data is for atom
+&#8220;Forward&#8221; communication happens every timestep.  The data is for atom
 coordinates and any other atom properties that needs to be updated for
-ghost atoms owned by each processor.
-</P>
-<P>The <I>comm</I> keyword is simply a short-cut to set the same value
-for both the <I>comm/exchange</I> and <I>comm/forward</I> keywords.
-</P>
-<P>The value options for all 3 keywords are <I>no</I> or <I>host</I> or <I>device</I>.
-A value of <I>no</I> means to use the standard non-KOKKOS method of
-packing/unpacking data for the communication.  A value of <I>host</I> means
+ghost atoms owned by each processor.</p>
+<p>The <em>comm</em> keyword is simply a short-cut to set the same value
+for both the <em>comm/exchange</em> and <em>comm/forward</em> keywords.</p>
+<p>The value options for all 3 keywords are <em>no</em> or <em>host</em> or <em>device</em>.
+A value of <em>no</em> means to use the standard non-KOKKOS method of
+packing/unpacking data for the communication.  A value of <em>host</em> means
 to use the host, typically a multi-core CPU, and perform the
-packing/unpacking in parallel with threads.  A value of <I>device</I> means
+packing/unpacking in parallel with threads.  A value of <em>device</em> means
 to use the device, typically a GPU, to perform the packing/unpacking
-operation.
-</P>
-<P>The optimal choice for these keywords depends on the input script and
-the hardware used.  The <I>no</I> value is useful for verifying that the
-Kokkos-based <I>host</I> and <I>device</I> values are working correctly.  It may
+operation.</p>
+<p>The optimal choice for these keywords depends on the input script and
+the hardware used.  The <em>no</em> value is useful for verifying that the
+Kokkos-based <em>host</em> and <em>device</em> values are working correctly.  It may
 also be the fastest choice when using Kokkos styles in MPI-only mode
-(i.e. with a thread count of 1).
-</P>
-<P>When running on CPUs or Xeon Phi, the <I>host</I> and <I>device</I> values work
-identically.  When using GPUs, the <I>device</I> value will typically be
+(i.e. with a thread count of 1).</p>
+<p>When running on CPUs or Xeon Phi, the <em>host</em> and <em>device</em> values work
+identically.  When using GPUs, the <em>device</em> value will typically be
 optimal if all of your styles used in your input script are supported
 by the KOKKOS package.  In this case data can stay on the GPU for many
 timesteps without being moved between the host and GPU, if you use the
-<I>device</I> value.  This requires that your MPI is able to access GPU
+<em>device</em> value.  This requires that your MPI is able to access GPU
 memory directly.  Currently that is true for OpenMPI 1.8 (or later
 versions), Mvapich2 1.9 (or later), and CrayMPI.  If your script uses
 styles (e.g. fixes) which are not yet supported by the KOKKOS package,
 then data has to be move between the host and device anyway, so it is
 typically faster to let the host handle communication, by using the
-<I>host</I> value.  Using <I>host</I> instead of <I>no</I> will enable use of
-multiple threads to pack/unpack communicated data.
-</P>
-<HR>
-
-<P>The <I>omp</I> style invokes settings associated with the use of the
-USER-OMP package.
-</P>
-<P>The <I>Nthread</I> argument sets the number of OpenMP threads allocated for
+<em>host</em> value.  Using <em>host</em> instead of <em>no</em> will enable use of
+multiple threads to pack/unpack communicated data.</p>
+<hr class="docutils" />
+<p>The <em>omp</em> style invokes settings associated with the use of the
+USER-OMP package.</p>
+<p>The <em>Nthread</em> argument sets the number of OpenMP threads allocated for
 each MPI task.  For example, if your system has nodes with dual
 quad-core processors, it has a total of 8 cores per node.  You could
 use two MPI tasks per node (e.g. using the -ppn option of the mpirun
-command in MPICH or -npernode in OpenMPI), and set <I>Nthreads</I> = 4.
+command in MPICH or -npernode in OpenMPI), and set <em>Nthreads</em> = 4.
 This would use all 8 cores on each node.  Note that the product of MPI
 tasks * threads/task should not exceed the physical number of cores
-(on a node), otherwise performance will suffer.
-</P>
-<P>Setting <I>Nthread</I> = 0 instructs LAMMPS to use whatever value is the
+(on a node), otherwise performance will suffer.</p>
+<p>Setting <em>Nthread</em> = 0 instructs LAMMPS to use whatever value is the
 default for the given OpenMP environment. This is usually determined
-via the <I>OMP_NUM_THREADS</I> environment variable or the compiler
+via the <em>OMP_NUM_THREADS</em> environment variable or the compiler
 runtime.  Note that in most cases the default for OpenMP capable
 compilers is to use one thread for each available CPU core when
-<I>OMP_NUM_THREADS</I> is not explicitly set, which can lead to poor
-performance.
-</P>
-<P>Here are examples of how to set the environment variable when
-launching LAMMPS:
-</P>
-<PRE>env OMP_NUM_THREADS=4 lmp_machine -sf omp -in in.script
+<em>OMP_NUM_THREADS</em> is not explicitly set, which can lead to poor
+performance.</p>
+<p>Here are examples of how to set the environment variable when
+launching LAMMPS:</p>
+<div class="highlight-python"><div class="highlight"><pre>env OMP_NUM_THREADS=4 lmp_machine -sf omp -in in.script
 env OMP_NUM_THREADS=2 mpirun -np 2 lmp_machine -sf omp -in in.script
-mpirun -x OMP_NUM_THREADS=2 -np 2 lmp_machine -sf omp -in in.script 
-</PRE>
-<P>or you can set it permanently in your shell's start-up script.  
-All three of these examples use a total of 4 CPU cores.
-</P>
-<P>Note that different MPI implementations have different ways of passing
+mpirun -x OMP_NUM_THREADS=2 -np 2 lmp_machine -sf omp -in in.script
+</pre></div>
+</div>
+<p>or you can set it permanently in your shell&#8217;s start-up script.
+All three of these examples use a total of 4 CPU cores.</p>
+<p>Note that different MPI implementations have different ways of passing
 the OMP_NUM_THREADS environment variable to all MPI processes.  The
 2nd example line above is for MPICH; the 3rd example line with -x is
-for OpenMPI.  Check your MPI documentation for additional details.
-</P>
-<P>What combination of threads and MPI tasks gives the best performance
+for OpenMPI.  Check your MPI documentation for additional details.</p>
+<p>What combination of threads and MPI tasks gives the best performance
 is difficult to predict and can depend on many components of your
 input.  Not all features of LAMMPS support OpenMP threading via the
 USER-OMP packaage and the parallel efficiency can be very different,
-too.
-</P>
-<P>Optional keyword/value pairs can also be specified.  Each has a
-default value as listed below.
-</P>
-<P>The <I>neigh</I> keyword specifies whether neighbor list building will be
-multi-threaded in addition to force calculations.  If <I>neigh</I> is set
-to <I>no</I> then neighbor list calculation is performed only by MPI tasks
-with no OpenMP threading.  If <I>mode</I> is <I>yes</I> (the default), a
-multi-threaded neighbor list build is used.  Using <I>neigh</I> = <I>yes</I> is
+too.</p>
+<p>Optional keyword/value pairs can also be specified.  Each has a
+default value as listed below.</p>
+<p>The <em>neigh</em> keyword specifies whether neighbor list building will be
+multi-threaded in addition to force calculations.  If <em>neigh</em> is set
+to <em>no</em> then neighbor list calculation is performed only by MPI tasks
+with no OpenMP threading.  If <em>mode</em> is <em>yes</em> (the default), a
+multi-threaded neighbor list build is used.  Using <em>neigh</em> = <em>yes</em> is
 almost always faster and should produce idential neighbor lists at the
 expense of using more memory.  Specifically, neighbor list pages are
 allocated for all threads at the same time and each thread works
-within its own pages.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>This command cannot be used after the simulation box is defined by a
-<A HREF = "read_data.html">read_data</A> or <A HREF = "create_box.html">create_box</A> command.
-</P>
-<P>The cuda style of this command can only be invoked if LAMMPS was built
-with the USER-CUDA package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>The gpu style of this command can only be invoked if LAMMPS was built
-with the GPU package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>The intel style of this command can only be invoked if LAMMPS was
-built with the USER-INTEL package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>The kk style of this command can only be invoked if LAMMPS was built
-with the KOKKOS package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>The omp style of this command can only be invoked if LAMMPS was built
-with the USER-OMP package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "suffix.html">suffix</A>, "-pk" <A HREF = "Section_start.html#start_7">command-line
-setting</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>For the USER-CUDA package, the default is Ngpu = 1 and the option
+within its own pages.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command cannot be used after the simulation box is defined by a
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="create_box.html"><em>create_box</em></a> command.</p>
+<p>The cuda style of this command can only be invoked if LAMMPS was built
+with the USER-CUDA package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>The gpu style of this command can only be invoked if LAMMPS was built
+with the GPU package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>The intel style of this command can only be invoked if LAMMPS was
+built with the USER-INTEL package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>The kk style of this command can only be invoked if LAMMPS was built
+with the KOKKOS package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>The omp style of this command can only be invoked if LAMMPS was built
+with the USER-OMP package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="suffix.html"><em>suffix</em></a>, &#8220;-pk&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line setting</span></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>For the USER-CUDA package, the default is Ngpu = 1 and the option
 defaults are newton = off, gpuID = 0 to Ngpu-1, timing = not enabled,
 test = not enabled, and thread = auto.  These settings are made
-automatically by the required "-c on" <A HREF = "Section_start.html#start_7">command-line
-switch</A>.  You can change them bu using the
-package cuda command in your input script or via the "-pk cuda"
-<A HREF = "Section_start.html#start_7">command-line switch</A>.
-</P>
-<P>For the GPU package, the default is Ngpu = 1 and the option defaults
+automatically by the required &#8220;-c on&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.  You can change them bu using the
+package cuda command in your input script or via the &#8220;-pk cuda&#8221;
+<a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.</p>
+<p>For the GPU package, the default is Ngpu = 1 and the option defaults
 are neigh = yes, newton = off, binsize = 0.0, split = 1.0, gpuID = 0
 to Ngpu-1, tpa = 1, and device = not used.  These settings are made
-automatically if the "-sf gpu" <A HREF = "Section_start.html#start_7">command-line
-switch</A> is used.  If it is not used, you
+automatically if the &#8220;-sf gpu&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> is used.  If it is not used, you
 must invoke the package gpu command in your input script or via the
-"-pk gpu" <A HREF = "Section_start.html#start_7">command-line switch</A>.
-</P>
-<P>For the USER-INTEL package, the default is Nphi = 1 and the option
+&#8220;-pk gpu&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.</p>
+<p>For the USER-INTEL package, the default is Nphi = 1 and the option
 defaults are omp = 0, mode = mixed, balance = -1, tpc = 4, tptask =
 240.  The default ghost option is determined by the pair style being
 used.  This value is output to the screen in the offload report at the
-end of each run.  Note that all of these settings, except "omp" and
-"mode", are ignored if LAMMPS was not built with Xeon Phi coprocessor
-support.  These settings are made automatically if the "-sf intel"
-<A HREF = "Section_start.html#start_7">command-line switch</A> is used.  If it is
+end of each run.  Note that all of these settings, except &#8220;omp&#8221; and
+&#8220;mode&#8221;, are ignored if LAMMPS was not built with Xeon Phi coprocessor
+support.  These settings are made automatically if the &#8220;-sf intel&#8221;
+<a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> is used.  If it is
 not used, you must invoke the package intel command in your input
-script or or via the "-pk intel" <A HREF = "Section_start.html#start_7">command-line
-switch</A>.
-</P>
-<P>For the KOKKOS package, the option defaults neigh = full, newton =
+script or or via the &#8220;-pk intel&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.</p>
+<p>For the KOKKOS package, the option defaults neigh = full, newton =
 off, binsize = 0.0, and comm = host.  These settings are made
-automatically by the required "-k on" <A HREF = "Section_start.html#start_7">command-line
-switch</A>.  You can change them bu using the
-package kokkos command in your input script or via the "-pk kokkos"
-<A HREF = "Section_start.html#start_7">command-line switch</A>.
-</P>
-<P>For the OMP package, the default is Nthreads = 0 and the option
+automatically by the required &#8220;-k on&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.  You can change them bu using the
+package kokkos command in your input script or via the &#8220;-pk kokkos&#8221;
+<a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.</p>
+<p>For the OMP package, the default is Nthreads = 0 and the option
 defaults are neigh = yes.  These settings are made automatically if
-the "-sf omp" <A HREF = "Section_start.html#start_7">command-line switch</A> is
+the &#8220;-sf omp&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a> is
 used.  If it is not used, you must invoke the package omp command in
-your input script or via the "-pk omp" <A HREF = "Section_start.html#start_7">command-line
-switch</A>.
-</P>
-</HTML>
+your input script or via the &#8220;-pk omp&#8221; <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>.</p>
+</div>
+</div>
+
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diff --git a/doc/pair_adp.html b/doc/pair_adp.html
index bbce04db07..77cdbf81b1 100644
--- a/doc/pair_adp.html
+++ b/doc/pair_adp.html
@@ -1,194 +1,343 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>pair_style adp command 
-</H3>
-<H3>pair_style adp/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style adp 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style adp
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+  <ul class="wy-breadcrumbs">
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+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-adp-command">
+<span id="index-0"></span><h1>pair_style adp command<a class="headerlink" href="#pair-style-adp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-adp-omp-command">
+<h1>pair_style adp/omp command<a class="headerlink" href="#pair-style-adp-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style adp
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style adp
 pair_coeff * * Ta.adp Ta
-pair_coeff * * ../potentials/AlCu.adp Al Al Cu 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>adp</I> computes pairwise interactions for metals and metal alloys
-using the angular dependent potential (ADP) of <A HREF = "#Mishin">(Mishin)</A>,
-which is a generalization of the <A HREF = "pair_eam.html">embedded atom method (EAM)
-potential</A>.  The LAMMPS implementation is discussed in
-<A HREF = "#Singh">(Singh)</A>.  The total energy Ei of an atom I is given by
-</P>
-<CENTER><IMG SRC = "Eqs/pair_adp.jpg">
-</CENTER>
-<P>where F is the embedding energy which is a function of the atomic
+pair_coeff * * ../potentials/AlCu.adp Al Al Cu
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>adp</em> computes pairwise interactions for metals and metal alloys
+using the angular dependent potential (ADP) of <a class="reference internal" href="#mishin"><span>(Mishin)</span></a>,
+which is a generalization of the <a class="reference internal" href="pair_eam.html"><em>embedded atom method (EAM) potential</em></a>.  The LAMMPS implementation is discussed in
+<a class="reference internal" href="#singh"><span>(Singh)</span></a>.  The total energy Ei of an atom I is given by</p>
+<img alt="_images/pair_adp.jpg" class="align-center" src="_images/pair_adp.jpg" />
+<p>where F is the embedding energy which is a function of the atomic
 electron density rho, phi is a pair potential interaction, alpha and
 beta are the element types of atoms I and J, and s and t = 1,2,3 and
 refer to the cartesian coordinates.  The mu and lambda terms represent
 the dipole and quadruple distortions of the local atomic environment
-which extend the original EAM framework by introducing angular forces.
-</P>
-<P>Note that unlike for other potentials, cutoffs for ADP potentials are
+which extend the original EAM framework by introducing angular forces.</p>
+<p>Note that unlike for other potentials, cutoffs for ADP potentials are
 not set in the pair_style or pair_coeff command; they are specified in
 the ADP potential files themselves.  Likewise, the ADP potential files
-list atomic masses; thus you do not need to use the <A HREF = "mass.html">mass</A>
-command to specify them.
-</P>
-<P>The NIST WWW site distributes and documents ADP potentials:
-</P>
-<PRE>http://www.ctcms.nist.gov/potentials 
-</PRE>
-<P>Note that these must be converted into the extended DYNAMO <I>setfl</I>
-format discussed below.
-</P>
-<P>The NIST site is maintained by Chandler Becker (cbecker at nist.gov)
+list atomic masses; thus you do not need to use the <a class="reference internal" href="mass.html"><em>mass</em></a>
+command to specify them.</p>
+<p>The NIST WWW site distributes and documents ADP potentials:</p>
+<div class="highlight-python"><div class="highlight"><pre>http://www.ctcms.nist.gov/potentials
+</pre></div>
+</div>
+<p>Note that these must be converted into the extended DYNAMO <em>setfl</em>
+format discussed below.</p>
+<p>The NIST site is maintained by Chandler Becker (cbecker at nist.gov)
 who is good resource for info on interatomic potentials and file
-formats.
-</P>
-<HR>
-
-<P>Only a single pair_coeff command is used with the <I>adp</I> style which
-specifies an extended DYNAMO <I>setfl</I> file, which contains information
+formats.</p>
+<hr class="docutils" />
+<p>Only a single pair_coeff command is used with the <em>adp</em> style which
+specifies an extended DYNAMO <em>setfl</em> file, which contains information
 for M elements.  These are mapped to LAMMPS atom types by specifying N
 additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:
-</P>
-<UL><LI>filename
-<LI>N element names = mapping of extended <I>setfl</I> elements to atom types 
-</UL>
-<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways to
-specify the path for the potential file.
-</P>
-<P>As an example, the potentials/AlCu.adp file, included in the
-potentials directory of the LAMMPS distrbution, is an extended <I>setfl</I>
+where N is the number of LAMMPS atom types:</p>
+<ul class="simple">
+<li>filename</li>
+<li>N element names = mapping of extended <em>setfl</em> elements to atom types</li>
+</ul>
+<p>See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways to
+specify the path for the potential file.</p>
+<p>As an example, the potentials/AlCu.adp file, included in the
+potentials directory of the LAMMPS distrbution, is an extended <em>setfl</em>
 file which has tabulated ADP values for w elements and their alloy
 interactions: Cu and Al.  If your LAMMPS simulation has 4 atoms types
 and you want the 1st 3 to be Al, and the 4th to be Cu, you would use
-the following pair_coeff command:
-</P>
-<PRE>pair_coeff * * AlCu.adp Al Al Al Cu 
-</PRE>
-<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+the following pair_coeff command:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * AlCu.adp Al Al Al Cu
+</pre></div>
+</div>
+<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The first three Al arguments map LAMMPS atom types 1,2,3 to the Al
-element in the extended <I>setfl</I> file.  The final Cu argument maps
-LAMMPS atom type 4 to the Al element in the extended <I>setfl</I> file.
+element in the extended <em>setfl</em> file.  The final Cu argument maps
+LAMMPS atom type 4 to the Al element in the extended <em>setfl</em> file.
 Note that there is no requirement that your simulation use all the
-elements specified by the extended <I>setfl</I> file.
-</P>
-<P>If a mapping value is specified as NULL, the mapping is not performed.
-This can be used when an <I>adp</I> potential is used as part of the
-<I>hybrid</I> pair style.  The NULL values are placeholders for atom types
-that will be used with other potentials.
-</P>
-<P><I>Adp</I> files in the <I>potentials</I> directory of the LAMMPS distribution
-have an ".adp" suffix.  A DYNAMO <I>setfl</I> file extended for ADP is
-formatted as follows.  Basically it is the standard <I>setfl</I> format
+elements specified by the extended <em>setfl</em> file.</p>
+<p>If a mapping value is specified as NULL, the mapping is not performed.
+This can be used when an <em>adp</em> potential is used as part of the
+<em>hybrid</em> pair style.  The NULL values are placeholders for atom types
+that will be used with other potentials.</p>
+<p><em>Adp</em> files in the <em>potentials</em> directory of the LAMMPS distribution
+have an &#8221;.adp&#8221; suffix.  A DYNAMO <em>setfl</em> file extended for ADP is
+formatted as follows.  Basically it is the standard <em>setfl</em> format
 with additional tabulated functions u and w added to the file after
-the tabulated pair potentials.  See the <A HREF = "pair_eam.html">pair_eam</A>
-command for further details on the <I>setfl</I> format.
-</P>
-<UL><LI>lines 1,2,3 = comments (ignored)
-<LI>line 4: Nelements Element1 Element2 ... ElementN
-<LI>line 5: Nrho, drho, Nr, dr, cutoff 
-</UL>
-<P>Following the 5 header lines are Nelements sections, one for each
-element, each with the following format:
-</P>
-<UL><LI>line 1 = atomic number, mass, lattice constant, lattice type (e.g. FCC)
-<LI>embedding function F(rho) (Nrho values)
-<LI>density function rho(r) (Nr values) 
-</UL>
-<P>Following the Nelements sections, Nr values for each pair potential
+the tabulated pair potentials.  See the <a class="reference internal" href="pair_eam.html"><em>pair_eam</em></a>
+command for further details on the <em>setfl</em> format.</p>
+<ul class="simple">
+<li>lines 1,2,3 = comments (ignored)</li>
+<li>line 4: Nelements Element1 Element2 ... ElementN</li>
+<li>line 5: Nrho, drho, Nr, dr, cutoff</li>
+</ul>
+<p>Following the 5 header lines are Nelements sections, one for each
+element, each with the following format:</p>
+<ul class="simple">
+<li>line 1 = atomic number, mass, lattice constant, lattice type (e.g. FCC)</li>
+<li>embedding function F(rho) (Nrho values)</li>
+<li>density function rho(r) (Nr values)</li>
+</ul>
+<p>Following the Nelements sections, Nr values for each pair potential
 phi(r) array are listed for all i,j element pairs in the same format
 as other arrays.  Since these interactions are symmetric (i,j = j,i)
-only phi arrays with i >= j are listed, in the following order: i,j =
+only phi arrays with i &gt;= j are listed, in the following order: i,j =
 (1,1), (2,1), (2,2), (3,1), (3,2), (3,3), (4,1), ..., (Nelements,
 Nelements).  The tabulated values for each phi function are listed as
 r*phi (in units of eV-Angstroms), since they are for atom pairs, the
-same as for <A HREF = "pair_eam.html">other EAM files</A>.
-</P>
-<P>After the phi(r) arrays, each of the u(r) arrays are listed in the
+same as for <a class="reference internal" href="pair_eam.html"><em>other EAM files</em></a>.</p>
+<p>After the phi(r) arrays, each of the u(r) arrays are listed in the
 same order with the same assumptions of symmetry.  Directly following
 the u(r), the w(r) arrays are listed.  Note that phi(r) is the only
-array tabulated with a scaling by r.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+array tabulated with a scaling by r.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, where types I and J correspond to
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, where types I and J correspond to
 two different element types, no special mixing rules are needed, since
-the ADP potential files specify alloy interactions explicitly.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift, table, and tail options.
-</P>
-<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
-files</A>, since it is stored in tabulated potential files.
+the ADP potential files specify alloy interactions explicitly.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift, table, and tail options.</p>
+<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in tabulated potential files.
 Thus, you need to re-specify the pair_style and pair_coeff commands in
-an input script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
+an input script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This pair style is part of the MANYBODY package.  It is only enabled
+if LAMMPS was built with that package (which it is by default).</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_eam.html"><em>pair_eam</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="mishin"><strong>(Mishin)</strong> Mishin, Mehl, and Papaconstantopoulos, Acta Mater, 53, 4029
+(2005).</p>
+<p id="singh"><strong>(Singh)</strong> Singh and Warner, Acta Mater, 58, 5797-5805 (2010),</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This pair style is part of the MANYBODY package.  It is only enabled
-if LAMMPS was built with that package (which it is by default).
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_eam.html">pair_eam</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
 
-<A NAME = "Mishin"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Mishin)</B> Mishin, Mehl, and Papaconstantopoulos, Acta Mater, 53, 4029
-(2005).
-</P>
-<A NAME = "Singh"></A>
+  <hr/>
 
-<P><B>(Singh)</B> Singh and Warner, Acta Mater, 58, 5797-5805 (2010),
-</P>
-</HTML>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
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+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
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\ No newline at end of file
diff --git a/doc/pair_airebo.html b/doc/pair_airebo.html
index 898b04d7a2..4c9727beee 100644
--- a/doc/pair_airebo.html
+++ b/doc/pair_airebo.html
@@ -1,203 +1,357 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>pair_style airebo command 
-</H3>
-<H3>pair_style airebo/omp command 
-</H3>
-<H3>pair_style rebo command 
-</H3>
-<H3>pair_style rebo/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style style cutoff LJ_flag TORSION_flag 
-</PRE>
-<UL><LI>style = <I>airebo</I> or <I>rebo</I>
-<LI>cutoff = LJ cutoff (sigma scale factor) (AIREBO only)
-<LI>LJ_flag = 0/1 to turn off/on the LJ term (AIREBO only, optional)
-<LI>TORSION_flag = 0/1 to turn off/on the torsion term (AIREBO only, optional) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style airebo 3.0
+      
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+      
+    <li>pair_style airebo command</li>
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+            <a href="Section_commands.html#comm">Commands</a>
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+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-airebo-command">
+<span id="index-0"></span><h1>pair_style airebo command<a class="headerlink" href="#pair-style-airebo-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-airebo-omp-command">
+<h1>pair_style airebo/omp command<a class="headerlink" href="#pair-style-airebo-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-rebo-command">
+<h1>pair_style rebo command<a class="headerlink" href="#pair-style-rebo-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-rebo-omp-command">
+<h1>pair_style rebo/omp command<a class="headerlink" href="#pair-style-rebo-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style style cutoff LJ_flag TORSION_flag
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>airebo</em> or <em>rebo</em></li>
+<li>cutoff = LJ cutoff (sigma scale factor) (AIREBO only)</li>
+<li>LJ_flag = 0/1 to turn off/on the LJ term (AIREBO only, optional)</li>
+<li>TORSION_flag = 0/1 to turn off/on the torsion term (AIREBO only, optional)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style airebo 3.0
 pair_style airebo 2.5 1 0
-pair_coeff * * ../potentials/CH.airebo H C 
-</PRE>
-<PRE>pair_style rebo
-pair_coeff * * ../potentials/CH.airebo H C 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>airebo</I> pair style computes the Adaptive Intermolecular Reactive
-Empirical Bond Order (AIREBO) Potential of <A HREF = "#Stuart">(Stuart)</A> for a
+pair_coeff * * ../potentials/CH.airebo H C
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style rebo
+pair_coeff * * ../potentials/CH.airebo H C
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>airebo</em> pair style computes the Adaptive Intermolecular Reactive
+Empirical Bond Order (AIREBO) Potential of <a class="reference internal" href="#stuart"><span>(Stuart)</span></a> for a
 system of carbon and/or hydrogen atoms.  Note that this is the initial
 formulation of AIREBO from 2000, not the later formulation.  The
-<I>rebo</I> pair style computes the Reactive Empirical Bond Order (REBO)
-Potential of <A HREF = "#Brenner">(Brenner)</A>.  Note that this is the so-called
+<em>rebo</em> pair style computes the Reactive Empirical Bond Order (REBO)
+Potential of <a class="reference internal" href="#brenner"><span>(Brenner)</span></a>.  Note that this is the so-called
 2nd generation REBO from 2002, not the original REBO from 1990.  As
 discussed below, 2nd generation REBO is closely related to the intial
-AIREBO; it is just a subset of the potential energy terms.
-</P>
-<P>The AIREBO potential consists of three terms:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_airebo.jpg">
-</CENTER>
-<P>By default, all three terms are included.  For the <I>airebo</I> style, if
+AIREBO; it is just a subset of the potential energy terms.</p>
+<p>The AIREBO potential consists of three terms:</p>
+<img alt="_images/pair_airebo.jpg" class="align-center" src="_images/pair_airebo.jpg" />
+<p>By default, all three terms are included.  For the <em>airebo</em> style, if
 the two optional flag arguments to the pair_style command are
 included, the LJ and torsional terms can be turned off.  Note that
 both or neither of the flags must be included.  If both of the LJ an
 torsional terms are turned off, it becomes the 2nd-generation REBO
 potential, with a small caveat on the spline fitting procedure
 mentioned below.  This can be specified directly as pair_style rebo
-with no additional arguments.
-</P>
-<P>The detailed formulas for this potential are given in
-<A HREF = "#Stuart">(Stuart)</A>; here we provide only a brief description.
-</P>
-<P>The E_REBO term has the same functional form as the hydrocarbon REBO
-potential developed in <A HREF = "#Brenner">(Brenner)</A>.  The coefficients for
-E_REBO in AIREBO are essentially the same as Brenner's potential, but
+with no additional arguments.</p>
+<p>The detailed formulas for this potential are given in
+<a class="reference internal" href="#stuart"><span>(Stuart)</span></a>; here we provide only a brief description.</p>
+<p>The E_REBO term has the same functional form as the hydrocarbon REBO
+potential developed in <a class="reference internal" href="#brenner"><span>(Brenner)</span></a>.  The coefficients for
+E_REBO in AIREBO are essentially the same as Brenner&#8217;s potential, but
 a few fitted spline values are slightly different.  For most cases the
 E_REBO term in AIREBO will produce the same energies, forces and
 statistical averages as the original REBO potential from which it was
 derived.  The E_REBO term in the AIREBO potential gives the model its
 reactive capabilities and only describes short-ranged C-C, C-H and H-H
-interactions (r < 2 Angstroms). These interactions have strong
+interactions (r &lt; 2 Angstroms). These interactions have strong
 coordination-dependence through a bond order parameter, which adjusts
 the attraction between the I,J atoms based on the position of other
-nearby atoms and thus has 3- and 4-body dependence.
-</P>
-<P>The E_LJ term adds longer-ranged interactions (2 < r < cutoff) using a
-form similar to the standard <A HREF = "pair_lj.html">Lennard Jones potential</A>.
+nearby atoms and thus has 3- and 4-body dependence.</p>
+<p>The E_LJ term adds longer-ranged interactions (2 &lt; r &lt; cutoff) using a
+form similar to the standard <a class="reference internal" href="pair_lj.html"><em>Lennard Jones potential</em></a>.
 The E_LJ term in AIREBO contains a series of switching functions so
 that the short-ranged LJ repulsion (1/r^12) does not interfere with
 the energetics captured by the E_REBO term.  The extent of the E_LJ
-interactions is determined by the <I>cutoff</I> argument to the pair_style
+interactions is determined by the <em>cutoff</em> argument to the pair_style
 command which is a scale factor.  For each type pair (C-C, C-H, H-H)
 the cutoff is obtained by multiplying the scale factor by the sigma
 value defined in the potential file for that type pair.  In the
 standard AIREBO potential, sigma_CC = 3.4 Angstroms, so with a scale
 factor of 3.0 (the argument in pair_style), the resulting E_LJ cutoff
-would be 10.2 Angstroms.
-</P>
-<P>The E_TORSION term is an explicit 4-body potential that describes
-various dihedral angle preferences in hydrocarbon configurations.
-</P>
-<HR>
-
-<P>Only a single pair_coeff command is used with the <I>airebo</I> or <I>rebo</I>
+would be 10.2 Angstroms.</p>
+<p>The E_TORSION term is an explicit 4-body potential that describes
+various dihedral angle preferences in hydrocarbon configurations.</p>
+<hr class="docutils" />
+<p>Only a single pair_coeff command is used with the <em>airebo</em> or <em>rebo</em>
 style which specifies an AIREBO potential file with parameters for C
-and H.  Note that the <I>rebo</I> style in LAMMPS uses the same
+and H.  Note that the <em>rebo</em> style in LAMMPS uses the same
 AIREBO-formatted potential file.  These are mapped to LAMMPS atom
 types by specifying N additional arguments after the filename in the
-pair_coeff command, where N is the number of LAMMPS atom types:
-</P>
-<UL><LI>filename
-<LI>N element names = mapping of AIREBO elements to atom types 
-</UL>
-<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
-to specify the path for the potential file.
-</P>
-<P>As an example, if your LAMMPS simulation has 4 atom types and you want
+pair_coeff command, where N is the number of LAMMPS atom types:</p>
+<ul class="simple">
+<li>filename</li>
+<li>N element names = mapping of AIREBO elements to atom types</li>
+</ul>
+<p>See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways
+to specify the path for the potential file.</p>
+<p>As an example, if your LAMMPS simulation has 4 atom types and you want
 the 1st 3 to be C, and the 4th to be H, you would use the following
-pair_coeff command:
-</P>
-<PRE>pair_coeff * * CH.airebo C C C H 
-</PRE>
-<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+pair_coeff command:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * CH.airebo C C C H
+</pre></div>
+</div>
+<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The first three C arguments map LAMMPS atom types 1,2,3 to the C
 element in the AIREBO file.  The final H argument maps LAMMPS atom
 type 4 to the H element in the SW file.  If a mapping value is
 specified as NULL, the mapping is not performed.  This can be used
-when a <I>airebo</I> potential is used as part of the <I>hybrid</I> pair style.
+when a <em>airebo</em> potential is used as part of the <em>hybrid</em> pair style.
 The NULL values are placeholders for atom types that will be used with
-other potentials.
-</P>
-<P>The parameters/coefficients for the AIREBO potentials are listed in
-the CH.airebo file to agree with the original <A HREF = "#Stuart">(Stuart)</A>
+other potentials.</p>
+<p>The parameters/coefficients for the AIREBO potentials are listed in
+the CH.airebo file to agree with the original <a class="reference internal" href="#stuart"><span>(Stuart)</span></a>
 paper.  Thus the parameters are specific to this potential and the way
-it was fit, so modifying the file should be done cautiously.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+it was fit, so modifying the file should be done cautiously.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>These pair styles do not support the <A HREF = "pair_modify.html">pair_modify</A>
-mix, shift, table, and tail options.
-</P>
-<P>These pair styles do not write their information to <A HREF = "restart.html">binary restart
-files</A>, since it is stored in potential files.  Thus, you
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>These pair styles do not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+mix, shift, table, and tail options.</p>
+<p>These pair styles do not write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files.  Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.
-</P>
-<P>These pair styles can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  They do not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>These pair styles are part of the MANYBODY package.  They are only
+script that reads a restart file.</p>
+<p>These pair styles can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>These pair styles are part of the MANYBODY package.  They are only
 enabled if LAMMPS was built with that package (which it is by
-default).  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
-for more info.
-</P>
-<P>These pair potentials require the <A HREF = "newton.html">newton</A> setting to be
-"on" for pair interactions.
-</P>
-<P>The CH.airebo potential file provided with LAMMPS (see the potentials
-directory) is parameterized for metal <A HREF = "units.html">units</A>.  You can use
+default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
+for more info.</p>
+<p>These pair potentials require the <a class="reference internal" href="newton.html"><em>newton</em></a> setting to be
+&#8220;on&#8221; for pair interactions.</p>
+<p>The CH.airebo potential file provided with LAMMPS (see the potentials
+directory) is parameterized for metal <a class="reference internal" href="units.html"><em>units</em></a>.  You can use
 the AIREBO or REBO potential with any LAMMPS units, but you would need
 to create your own AIREBO potential file with coefficients listed in
-the appropriate units if your simulation doesn't use "metal" units.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+the appropriate units if your simulation doesn&#8217;t use &#8220;metal&#8221; units.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="stuart"><strong>(Stuart)</strong> Stuart, Tutein, Harrison, J Chem Phys, 112, 6472-6486
+(2000).</p>
+<p id="brenner"><strong>(Brenner)</strong> Brenner, Shenderova, Harrison, Stuart, Ni, Sinnott, J
+Physics: Condensed Matter, 14, 783-802 (2002).</p>
+</div>
+</div>
 
-<A NAME = "Stuart"></A>
 
-<P><B>(Stuart)</B> Stuart, Tutein, Harrison, J Chem Phys, 112, 6472-6486
-(2000).
-</P>
-<A NAME = "Brenner"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Brenner)</B> Brenner, Shenderova, Harrison, Stuart, Ni, Sinnott, J
-Physics: Condensed Matter, 14, 783-802 (2002).
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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index 7ab6be8670..99fd54347c 100644
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+++ b/doc/pair_awpmd.html
@@ -1,130 +1,297 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>pair_style awpmd/cut command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style awpmd/cut Rc keyword value ... 
-</PRE>
-<UL><LI>Rc = global cutoff, -1 means cutoff of half the shortest box length 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>hartree</I> or <I>dproduct</I> or <I>uhf</I> or <I>free</I> or <I>pbc</I> or <I>fix</I> or <I>harm</I> or <I>ermscale</I> or <I>flex_press</I> 
-
-<PRE>  <I>hartree</I> value = none
-  <I>dproduct</I> value = none
-  <I>uhf</I> value = none
-  <I>free</I> value = none
-  <I>pbc</I> value = Plen
+      
+      <div class="wy-nav-content">
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+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style awpmd/cut command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-awpmd-cut-command">
+<span id="index-0"></span><h1>pair_style awpmd/cut command<a class="headerlink" href="#pair-style-awpmd-cut-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style awpmd/cut Rc keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>Rc = global cutoff, -1 means cutoff of half the shortest box length</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>hartree</em> or <em>dproduct</em> or <em>uhf</em> or <em>free</em> or <em>pbc</em> or <em>fix</em> or <em>harm</em> or <em>ermscale</em> or <em>flex_press</em></li>
+</ul>
+<pre class="literal-block">
+<em>hartree</em> value = none
+  <em>dproduct</em> value = none
+  <em>uhf</em> value = none
+  <em>free</em> value = none
+  <em>pbc</em> value = Plen
     Plen = periodic width of electron = -1 or positive value (distance units)
-  <I>fix</I> value = Flen
+  <em>fix</em> value = Flen
     Flen = fixed width of electron = -1 or positive value (distance units)
-  <I>harm</I> value = width
+  <em>harm</em> value = width
     width = harmonic width constraint
-  <I>ermscale</I> value = factor
+  <em>ermscale</em> value = factor
     factor = scaling between electron mass and width variable mass
-  <I>flex_press</I> value = none 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style awpmd/cut -1
+  <em>flex_press</em> value = none
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style awpmd/cut -1
 pair_style awpmd/cut 40.0 uhf free
 pair_coeff * *
-pair_coeff 2 2 20.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This pair style contains an implementation of the Antisymmetrized Wave
+pair_coeff 2 2 20.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This pair style contains an implementation of the Antisymmetrized Wave
 Packet Molecular Dynamics (AWPMD) method.  Need citation here.  Need
-basic formulas here.  Could be links to other documents.
-</P>
-<P>Rc is the cutoff.
-</P>
-<P>The pair_style command allows for several optional keywords
-to be specified.
-</P>
-<P>The <I>hartree</I>, <I>dproduct</I>, and <I>uhf</I> keywords specify the form of the
-initial trial wave function for the system.  If the <I>hartree</I> keyword
+basic formulas here.  Could be links to other documents.</p>
+<p>Rc is the cutoff.</p>
+<p>The pair_style command allows for several optional keywords
+to be specified.</p>
+<p>The <em>hartree</em>, <em>dproduct</em>, and <em>uhf</em> keywords specify the form of the
+initial trial wave function for the system.  If the <em>hartree</em> keyword
 is used, then a Hartree multielectron trial wave function is used.  If
-the <I>dproduct</I> keyword is used, then a trial function which is a
-product of two determinants for each spin type is used.  If the <I>uhf</I>
+the <em>dproduct</em> keyword is used, then a trial function which is a
+product of two determinants for each spin type is used.  If the <em>uhf</em>
 keyword is used, then an unrestricted Hartree-Fock trial wave function
-is used.
-</P>
-<P>The <I>free</I>, <I>pbc</I>, and <I>fix</I> keywords specify a width constraint on
-the electron wavepackets.  If the <I>free</I> keyword is specified, then there is no
-constraint.  If the <I>pbc</I> keyword is used and <I>Plen</I> is specified as
--1, then the maximum width is half the shortest box length.  If <I>Plen</I>
+is used.</p>
+<p>The <em>free</em>, <em>pbc</em>, and <em>fix</em> keywords specify a width constraint on
+the electron wavepackets.  If the <em>free</em> keyword is specified, then there is no
+constraint.  If the <em>pbc</em> keyword is used and <em>Plen</em> is specified as
+-1, then the maximum width is half the shortest box length.  If <em>Plen</em>
 is a positive value, then the value is the maximum width.  If the
-<I>fix</I> keyword is used and <I>Flen</I> is specified as -1, then electrons
-have a constant width that is read from the data file.  If <I>Flen</I> is a
+<em>fix</em> keyword is used and <em>Flen</em> is specified as -1, then electrons
+have a constant width that is read from the data file.  If <em>Flen</em> is a
 positive value, then the constant width for all electrons is set to
-<I>Flen</I>.
-</P>
-<P>The <I>harm</I> keyword allow oscillations in the width of the
-electron wavepackets.  More details are needed.
-</P>
-<P>The <I>ermscale</I> keyword specifies a unitless scaling factor
+<em>Flen</em>.</p>
+<p>The <em>harm</em> keyword allow oscillations in the width of the
+electron wavepackets.  More details are needed.</p>
+<p>The <em>ermscale</em> keyword specifies a unitless scaling factor
 between the electron masses and the width variable mass.  More
-details needed.
-</P>
-<P>If the <I>flex_press</I> keyword is used, then a contribution from the
-electrons is added to the total virial and pressure of the system.
-</P>
-<P>This potential is designed to be used with <A HREF = "atom_style.html">atom_style
-wavepacket</A> definitions, in order to handle the
-description of systems with interacting nuclei and explicit electrons.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+details needed.</p>
+<p>If the <em>flex_press</em> keyword is used, then a contribution from the
+electrons is added to the total virial and pressure of the system.</p>
+<p>This potential is designed to be used with <a class="reference internal" href="atom_style.html"><em>atom_style wavepacket</em></a> definitions, in order to handle the
+description of systems with interacting nuclei and explicit electrons.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands, or by mixing as described below:
-</P>
-<UL><LI>cutoff (distance units) 
-</UL>
-<P>For <I>awpmd/cut</I>, the cutoff coefficient is optional.  If it is not
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands, or by mixing as described below:</p>
+<ul class="simple">
+<li>cutoff (distance units)</li>
+</ul>
+<p>For <em>awpmd/cut</em>, the cutoff coefficient is optional.  If it is not
 used (as in some of the examples above), the default global value
-specified in the pair_style command is used.
-</P>
-<HR>
+specified in the pair_style command is used.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> mix, shift, table, and tail options
+are not relevant for this pair style.</p>
+<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>These are the defaults for the pair_style keywords: <em>hartree</em> for the
+initial wavefunction, <em>free</em> for the wavepacket width.</p>
+</div>
+</div>
 
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> mix, shift, table, and tail options
-are not relevant for this pair style.
-</P>
-<P>This pair style writes its information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
 
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>These are the defaults for the pair_style keywords: <I>hartree</I> for the
-initial wavefunction, <I>free</I> for the wavepacket width.
-</P>
-</HTML>
+           </div>
+          </div>
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diff --git a/doc/pair_beck.html b/doc/pair_beck.html
index e804eb066b..a42042ddb9 100644
--- a/doc/pair_beck.html
+++ b/doc/pair_beck.html
@@ -1,117 +1,282 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>pair_style beck command 
-</H3>
-<H3>pair_style beck/gpu command 
-</H3>
-<H3>pair_style beck/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style beck Rc 
-</PRE>
-<UL><LI>Rc = cutoff for interactions (distance units) 
-</UL>
-<P><B>Examples:</B> 
-</P>
-<PRE>pair_style beck 8.0
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style beck command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-beck-command">
+<span id="index-0"></span><h1>pair_style beck command<a class="headerlink" href="#pair-style-beck-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-beck-gpu-command">
+<h1>pair_style beck/gpu command<a class="headerlink" href="#pair-style-beck-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-beck-omp-command">
+<h1>pair_style beck/omp command<a class="headerlink" href="#pair-style-beck-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style beck Rc
+</pre></div>
+</div>
+<ul class="simple">
+<li>Rc = cutoff for interactions (distance units)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style beck 8.0
 pair_coeff * * 399.671876712 0.0000867636112694 0.675 4.390 0.0003746
-pair_coeff 1 1 399.671876712 0.0000867636112694 0.675 4.390 0.0003746 6.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>beck</I> computes interactions based on the potential by
-<A HREF = "#Beck">(Beck)</A>, originally designed for simulation of Helium.  It
-includes truncation at a cutoff distance Rc.
-</P>
-<CENTER><IMG SRC = "Eqs/pair_beck.jpg">
-</CENTER>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+pair_coeff 1 1 399.671876712 0.0000867636112694 0.675 4.390 0.0003746 6.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>beck</em> computes interactions based on the potential by
+<a class="reference internal" href="#beck"><span>(Beck)</span></a>, originally designed for simulation of Helium.  It
+includes truncation at a cutoff distance Rc.</p>
+<img alt="_images/pair_beck.jpg" class="align-center" src="_images/pair_beck.jpg" />
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands.
-</P>
-<UL><LI>A (energy units)
-<LI>B (energy-distance^6 units)
-<LI>a (distance units)
-<LI>alpha (1/distance units)
-<LI>beta  (1/distance^6 units)
-<LI>cutoff (distance units) 
-</UL>
-<P>The last coefficient is optional.  If not specified, the global cutoff
-Rc is used.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands.</p>
+<ul class="simple">
+<li>A (energy units)</li>
+<li>B (energy-distance^6 units)</li>
+<li>a (distance units)</li>
+<li>alpha (1/distance units)</li>
+<li>beta  (1/distance^6 units)</li>
+<li>cutoff (distance units)</li>
+</ul>
+<p>The last coefficient is optional.  If not specified, the global cutoff
+Rc is used.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, coeffiecients must be specified.
+No default miture rules are used.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
+option for the energy of the pair interaction.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
+for this pair style.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+tail option for adding long-range tail corrections.</p>
+<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="beck"><strong>(Beck)</strong> Beck, Molecular Physics, 14, 311 (1968).</p>
+</div>
+</div>
 
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, coeffiecients must be specified.
-No default miture rules are used.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A> shift
-option for the energy of the pair interaction.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
-for this pair style.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-tail option for adding long-range tail corrections.
-</P>
-<P>This pair style writes its information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
 
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+           </div>
+          </div>
+          <footer>
+  
 
-<A NAME = "Beck"></A>
+  <hr/>
 
-<P><B>(Beck)</B> Beck, Molecular Physics, 14, 311 (1968).
-</P>
-</HTML>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
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+    </section>
+
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+
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+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
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\ No newline at end of file
diff --git a/doc/pair_body.html b/doc/pair_body.html
index b83a52bdca..4be17e0a50 100644
--- a/doc/pair_body.html
+++ b/doc/pair_body.html
@@ -1,124 +1,289 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
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+  
+  <title>pair_style body command &mdash; LAMMPS 15 May 2015 version documentation</title>
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+        
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+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
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+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
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-
-
-<HR>
-
-<H3>pair_style body command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style body cutoff 
-</PRE>
-<P>cutoff = global cutoff for interactions (distance units)
-</P>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style body 3.0
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style body command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-body-command">
+<span id="index-0"></span><h1>pair_style body command<a class="headerlink" href="#pair-style-body-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style body cutoff
+</pre></div>
+</div>
+<p>cutoff = global cutoff for interactions (distance units)</p>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style body 3.0
 pair_coeff * * 1.0 1.0
-pair_coeff 1 1 1.0 1.5 2.5 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>body</I> is for use with body particles and calculates pairwise
+pair_coeff 1 1 1.0 1.5 2.5
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>body</em> is for use with body particles and calculates pairwise
 body/body interactions as well as interactions between body and
-point-particles.  See <A HREF = "Section_howto.html#howto_14">Section_howto 14</A>
-of the manual and the <A HREF = "body.html">body</A> doc page for more details on
-using body particles.
-</P>
-<P>This pair style is designed for use with the "nparticle" body style,
-which is specified as an argument to the "atom-style body" command.
-See the <A HREF = "body.html">body</A> doc page for more details about the body
-styles LAMMPS supports.  The "nparticle" style treats a body particle
-as a rigid body composed of N sub-particles.
-</P>
-<P>The coordinates of a body particle are its center-of-mass (COM).  If
+point-particles.  See <a class="reference internal" href="Section_howto.html#howto-14"><span>Section_howto 14</span></a>
+of the manual and the <a class="reference internal" href="body.html"><em>body</em></a> doc page for more details on
+using body particles.</p>
+<p>This pair style is designed for use with the &#8220;nparticle&#8221; body style,
+which is specified as an argument to the &#8220;atom-style body&#8221; command.
+See the <a class="reference internal" href="body.html"><em>body</em></a> doc page for more details about the body
+styles LAMMPS supports.  The &#8220;nparticle&#8221; style treats a body particle
+as a rigid body composed of N sub-particles.</p>
+<p>The coordinates of a body particle are its center-of-mass (COM).  If
 the COMs of a pair of body particles are within the cutoff (global or
 type-specific, as specified above), then all interactions between
 pairs of sub-particles in the two body particles are computed.
 E.g. if the first body particle has 3 sub-particles, and the second
 has 10, then 30 interactions are computed and summed to yield the
-total force and torque on each body particle.
-</P>
-<P>IMPORTANT NOTE: In the example just described, all 30 interactions are
+total force and torque on each body particle.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">In the example just described, all 30 interactions are
 computed even if the distance between a particular pair of
 sub-particles is greater than the cutoff.  Likewise, no interaction
 between two body particles is computed if the two COMs are further
 apart than the cutoff, even if the distance between some pairs of
 their sub-particles is within the cutoff.  Thus care should be used in
 defining the cutoff distances for body particles, depending on their
-shape and size.
-</P>
-<P>Similar rules apply for a body particle interacting with a point
+shape and size.</p>
+</div>
+<p>Similar rules apply for a body particle interacting with a point
 particle.  The distance between the two particles is calculated using
 the COM of the body particle and the position of the point particle.
 If the distance is within the cutoff and the body particle has N
 sub-particles, then N interactions with the point particle are
 computed and summed.  If the distance is not within the cutoff, no
-interactions between the body and point particle are computed.
-</P>
-<P>The interaction between two sub-particles, or a sub-particle and point
+interactions between the body and point particle are computed.</p>
+<p>The interaction between two sub-particles, or a sub-particle and point
 particle, or betwee two point particles is computed as a Lennard-Jones
-interaction, using the standard formula
-</P>
-<CENTER><IMG SRC = "Eqs/pair_lj.jpg">
-</CENTER>
-<P>where Rc is the cutoff.  As explained above, an interaction involving
-one or two body sub-particles may be computed even for r > Rc.
-</P>
-<P>For style <I>body</I>, the following coefficients must be defined for each
-pair of atoms types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in
+interaction, using the standard formula</p>
+<img alt="_images/pair_lj.jpg" class="align-center" src="_images/pair_lj.jpg" />
+<p>where Rc is the cutoff.  As explained above, an interaction involving
+one or two body sub-particles may be computed even for r &gt; Rc.</p>
+<p>For style <em>body</em>, the following coefficients must be defined for each
+pair of atoms types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in
 the examples above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands:
-</P>
-<UL><LI>epsilon (energy units)
-<LI>sigma (distance units)
-<LI>cutoff (distance units) 
-</UL>
-<P>The last coefficient is optional.  If not specified, the global cutoff
-is used.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands:</p>
+<ul class="simple">
+<li>epsilon (energy units)</li>
+<li>sigma (distance units)</li>
+<li>cutoff (distance units)</li>
+</ul>
+<p>The last coefficient is optional.  If not specified, the global cutoff
+is used.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distance for all of this pair style can be mixed.  The
-default mix value is <I>geometric</I>.  See the "pair_modify" command for
-details.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift, table, and tail options.
-</P>
-<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
-files</A>.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
+default mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command for
+details.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift, table, and tail options.</p>
+<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This style is part of the BODY package.  It is only enabled if LAMMPS
+was built with that package.  See the <span class="xref std std-ref">Making LAMMPS</span> section for more info.</p>
+<p>Defining particles to be bodies so they participate in body/body or
+body/particle interactions requires the use of the <a class="reference internal" href="atom_style.html"><em>atom_style body</em></a> command.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="fix_rigid.html"><em>fix_rigid</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This style is part of the BODY package.  It is only enabled if LAMMPS
-was built with that package.  See the <A HREF = "Section_start.html#2_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>Defining particles to be bodies so they participate in body/body or
-body/particle interactions requires the use of the <A HREF = "atom_style.html">atom_style
-body</A> command.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "fix_rigid.html">fix_rigid</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
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+          </div>
+          <footer>
+  
+
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+
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+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
+            FILE_SUFFIX:'.html',
+            HAS_SOURCE:  true
+        };
+    </script>
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diff --git a/doc/pair_bop.html b/doc/pair_bop.html
index 0952ed896d..4e937440b1 100644
--- a/doc/pair_bop.html
+++ b/doc/pair_bop.html
@@ -1,460 +1,562 @@
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-
-
-<HR>
-
-<H3>pair_style bop command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style bop keyword ... 
-</PRE>
-<LI>zero or more keywords may be appended 
-
-<LI>keyword = <I>save</I> 
-
-<PRE>  save = pre-compute and save some values 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style bop 
+      
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+            <a href="Section_commands.html#comm">Commands</a>
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+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-bop-command">
+<span id="index-0"></span><h1>pair_style bop command<a class="headerlink" href="#pair-style-bop-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style bop keyword ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>zero or more keywords may be appended</li>
+<li>keyword = <em>save</em></li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>save = pre-compute and save some values
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style bop
 pair_coeff * * ../potentials/CdTe_bop Cd Te
 pair_style bop save
 pair_coeff * * ../potentials/CdTe.bop.table Cd Te Te
-comm_modify cutoff 14.70 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>bop</I> pair style computes Bond-Order Potentials (BOP) based on
+comm_modify cutoff 14.70
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>bop</em> pair style computes Bond-Order Potentials (BOP) based on
 quantum mechanical theory incorporating both sigma and pi bondings.
 By analytically deriving the BOP from quantum mechanical theory its
 transferability to different phases can approach that of quantum
 mechanical methods.  This potential is similar to the original BOP
-developed by Pettifor (<A HREF = "#Pettifor_1">Pettifor_1</A>,
-<A HREF = "#Pettifor_2">Pettifor_2</A>, <A HREF = "#Pettifor_3">Pettifor_3</A>) and later updated
-by Murdick, Zhou, and Ward (<A HREF = "#Murdick">Murdick</A>, <A HREF = "#Ward">Ward</A>).
+developed by Pettifor (<span class="xref std std-ref">Pettifor_1</span>,
+<span class="xref std std-ref">Pettifor_2</span>, <span class="xref std std-ref">Pettifor_3</span>) and later updated
+by Murdick, Zhou, and Ward (<a class="reference internal" href="#murdick"><span>Murdick</span></a>, <a class="reference internal" href="#ward"><span>Ward</span></a>).
 Currently, BOP potential files for these systems are provided with
 LAMMPS: AlCu, CCu, CdTe, CdTeSe, CdZnTe, CuH, GaAs.  A sysstem with
 only a subset of these elements, including a single element (e.g. C or
 Cu or Al or Ga or Zn or CdZn), can also be modeled by using the
 appropriate alloy file and assigning all atom types to the
 singleelement or subset of elements via the pair_coeff command, as
-discussed below.
-</P>
-<P>The BOP potential consists of three terms:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_bop.jpg">
-</CENTER>
-<P>where phi_ij(r_ij) is a short-range two-body function representing the
+discussed below.</p>
+<p>The BOP potential consists of three terms:</p>
+<img alt="_images/pair_bop.jpg" class="align-center" src="_images/pair_bop.jpg" />
+<p>where phi_ij(r_ij) is a short-range two-body function representing the
 repulsion between a pair of ion cores, beta_(sigma,ij)(r_ij) and
 beta_(sigma,ij)(r_ij) are respectively sigma and pi bond ingtegrals,
 THETA_(sigma,ij) and THETA_(pi,ij) are sigma and pi bond-orders, and
-U_prom is the promotion energy for sp-valent systems.
-</P>
-<P>The detailed formulas for this potential are given in Ward
-(<A HREF = "#Ward">Ward</A>); here we provide only a brief description.
-</P>
-<P>The repulsive energy phi_ij(r_ij) and the bond integrals
+U_prom is the promotion energy for sp-valent systems.</p>
+<p>The detailed formulas for this potential are given in Ward
+(<a class="reference internal" href="#ward"><span>Ward</span></a>); here we provide only a brief description.</p>
+<p>The repulsive energy phi_ij(r_ij) and the bond integrals
 beta_(sigma,ij)(r_ij) and beta_(phi,ij)(r_ij) are functions of the
 interatomic distance r_ij between atom i and j.  Each of these
 potentials has a smooth cutoff at a radius of r_(cut,ij).  These
 smooth cutoffs ensure stable behavior at situations with high sampling
-near the cutoff such as melts and surfaces.
-</P>
-<P>The bond-orders can be viewed as environment-dependent local variables
+near the cutoff such as melts and surfaces.</p>
+<p>The bond-orders can be viewed as environment-dependent local variables
 that are ij bond specific.  The maximum value of the sigma bond-order
 (THETA_sigma) is 1, while that of the pi bond-order (THETA_pi) is 2,
 attributing to a maximum value of the total bond-order
 (THETA_sigma+THETA_pi) of 3.  The sigma and pi bond-orders reflect the
 ubiquitous single-, double-, and triple- bond behavior of
 chemistry. Their analytical expressions can be derived from tight-
-binding theory by recursively expanding an inter-site Green's function
+binding theory by recursively expanding an inter-site Green&#8217;s function
 as a continued fraction. To accurately represent the bonding with a
 computationally efficient potential formulation suitable for MD
 simulations, the derived BOP only takes (and retains) the first two
 levels of the recursive representations for both the sigma and the pi
 bond-orders. Bond-order terms can be understood in terms of molecular
 orbital hopping paths based upon the Cyrot-Lackmann theorem
-(<A HREF = "#Pettifor_1">Pettifor_1</A>).  The sigma bond-order with a half-full
+(<span class="xref std std-ref">Pettifor_1</span>).  The sigma bond-order with a half-full
 valence shell is used to interpolate the bond-order expressiont that
 incorporated explicite valance band filling.  This pi bond-order
 expression also contains also contains a three-member ring term that
 allows implementation of an asymmetric density of states, which helps
 to either stabilize or destabilize close-packed structures.  The pi
 bond-order includes hopping paths of length 4.  This enables the
-incorporation of dihedral angles effects.
-</P>
-<P>IMPORTANT NOTE: Note that unlike for other potentials, cutoffs for BOP
+incorporation of dihedral angles effects.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Note that unlike for other potentials, cutoffs for BOP
 potentials are not set in the pair_style or pair_coeff command; they
 are specified in the BOP potential files themselves.  Likewise, the
 BOP potential files list atomic masses; thus you do not need to use
-the <A HREF = "mass.html">mass</A> command to specify them.  Note that for BOP
+the <a class="reference internal" href="mass.html"><em>mass</em></a> command to specify them.  Note that for BOP
 potentials with hydrogen, you will likely want to set the mass of H
 atoms to be 10x or 20x larger to avoid having to use a tiny timestep.
-You can do this by using the <A HREF = "mass.html">mass</A> command after using the
-<A HREF = "doc/pair_coeff.html">pair_coeff</A> command to read the BOP potential
-file.
-</P>
-<P>One option can be specified as a keyword with the pair_style command.
-</P>
-<P>The <I>save</I> keyword gives you the option to calculate in advance and
+You can do this by using the <a class="reference internal" href="mass.html"><em>mass</em></a> command after using the
+<code class="xref doc docutils literal"><span class="pre">pair_coeff</span></code> command to read the BOP potential
+file.</p>
+</div>
+<p>One option can be specified as a keyword with the pair_style command.</p>
+<p>The <em>save</em> keyword gives you the option to calculate in advance and
 store a set of distances, angles, and derivatives of angles.  The
 default is to not do this, but to calculate them on-the-fly each time
 they are needed.  The former may be faster, but takes more memory.
 The latter requires less memory, but may be slower.  It is best to
 test this option to optimize the speed of BOP for your particular
-system configuration.
-</P>
-<HR>
-
-<P>Only a single pair_coeff command is used with the <I>bop</I> style which
+system configuration.</p>
+<hr class="docutils" />
+<p>Only a single pair_coeff command is used with the <em>bop</em> style which
 specifies a BOP potential file, with parameters for all needed
 elements.  These are mapped to LAMMPS atom types by specifying
 N additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:
-</P>
-<UL><LI>filename
-<LI>N element names = mapping of BOP elements to atom types 
-</UL>
-<P>As an example, imagine the CdTe.bop file has BOP values for Cd
+where N is the number of LAMMPS atom types:</p>
+<ul class="simple">
+<li>filename</li>
+<li>N element names = mapping of BOP elements to atom types</li>
+</ul>
+<p>As an example, imagine the CdTe.bop file has BOP values for Cd
 and Te.  If your LAMMPS simulation has 4 atoms types and you want the
 1st 3 to be Cd, and the 4th to be Te, you would use the following
-pair_coeff command:
-</P>
-<PRE>pair_coeff * * CdTe Cd Cd Cd Te 
-</PRE>
-<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+pair_coeff command:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * CdTe Cd Cd Cd Te
+</pre></div>
+</div>
+<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The first three Cd arguments map LAMMPS atom types 1,2,3 to the Cd
 element in the BOP file.  The final Te argument maps LAMMPS atom type
-4 to the Te element in the BOP file.
-</P>
-<P>BOP files in the <I>potentials</I> directory of the LAMMPS distribution
-have a ".bop" suffix.  The potentials are in tabulated form containing 
+4 to the Te element in the BOP file.</p>
+<p>BOP files in the <em>potentials</em> directory of the LAMMPS distribution
+have a &#8221;.bop&#8221; suffix.  The potentials are in tabulated form containing
 pre-tabulated pair functions for phi_ij(r_ij), beta_(sigma,ij)(r_ij),
-and beta_pi,ij)(r_ij).
-</P>
-<P>The parameters/coefficients format for the different kinds of BOP
+and beta_pi,ij)(r_ij).</p>
+<p>The parameters/coefficients format for the different kinds of BOP
 files are given below with variables matching the formulation of Ward
-(<A HREF = "#Ward">Ward</A>) and Zhou (<A HREF = "#Zhou">Zhou</A>). Each header line containing a
-":" is preceded by a blank line.
-</P>
-<HR>
-
-<P><B>No angular table file format</B>:
-</P>
-<P>The parameters/coefficients format for the BOP potentials input file
+(<a class="reference internal" href="#ward"><span>Ward</span></a>) and Zhou (<a class="reference internal" href="pair_polymorphic.html#zhou"><span>Zhou</span></a>). Each header line containing a
+&#8221;:&#8221; is preceded by a blank line.</p>
+<hr class="docutils" />
+<p><strong>No angular table file format</strong>:</p>
+<p>The parameters/coefficients format for the BOP potentials input file
 containing pre-tabulated functions of g is given below with variables
-matching the formulation of Ward (<A HREF = "#Ward">Ward</A>).  This format also
-assumes the angular functions have the formulation of (<A HREF = "#Ward">Ward</A>).
-</P>
-<UL><LI>Line 1: # elements N 
-</UL>
-<P>The first line is followed by N lines containing the atomic 
-number, mass, and element symbol of each element.
-</P>
-<P>Following the definition of the elements several global variables for 
-the tabulated functions are given.
-</P>
-<UL><LI>Line 1: nr, nBOt (nr is the number of divisions the radius is broken 
-into for function tables and MUST be a factor of 5; nBOt is the number 
-of divisions for the tabulated values of THETA_(S,ij) 
-
-<LI>Line 2: delta_1-delta_7 (if all are not used in the particular  
-
-<LI>formulation, set unused values to 0.0) 
-</UL>
-<P>Following this N lines for e_1-e_N containing p_pi.
-</P>
-<UL><LI>Line 3: p_pi (for e_1)
-<LI>Line 4: p_pi (for e_2 and continues to e_N) 
-</UL>
-<P>The next section contains several pair constants for the number of 
-interaction types e_i-e_j, with i=1->N, j=i->N
-</P>
-<UL><LI>Line 1: r_cut (for e_1-e_1 interactions) 
-
-<LI>Line 2: c_sigma, a_sigma, c_pi, a_pi 
-
-<LI>Line 3: delta_sigma, delta_pi 
-
-<LI>Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of 
-the previous section but is interaction type dependent) 
-</UL>
-<P>The next section contains a line for each three body interaction type 
-e_j-e_i-e_k with i=0->N, j=0->N, k=j->N
-</P>
-<UL><LI>Line 1: g_(sigma0), g_(sigma1), g_(sigma2) (These are coefficients for 
-g_(sigma,jik)(THETA_ijk) for e_1-e_1-e_1 interaction. <A HREF = "#Ward">Ward</A> 
-contains the full expressions for the constants as functions of 
-b_(sigma,ijk), p_(sigma,ijk), u_(sigma,ijk)) 
-
-<LI>Line 2: g_(sigma0), g_(sigma1), g_(sigma2) (for e_1-e_1-e_2) 
-</UL>
-<P>The next section contains a block for each interaction type for the 
-phi_ij(r_ij).  Each block has nr entries with 5 entries per line.
-</P>
-<UL><LI>Line 1: phi(r1), phi(r2), phi(r3), phi(r4), phi(r5) (for the e_1-e_1 
-interaction type) 
-
-<LI>Line 2: phi(r6), phi(r7), phi(r8), phi(r9), phi(r10) (this continues 
-until nr) 
-
-<LI>... 
-
-<LI>Line nr/5_1: phi(r1), phi(r2), phi(r3), phi(r4), phi(r5), (for the 
-e_1-e_1 interaction type) 
-</UL>
-<P>The next section contains a block for each interaction type for the 
-beta_(sigma,ij)(r_ij).  Each block has nr entries with 5 entries per 
-line.
-</P>
-<UL><LI>Line 1: beta_sigma(r1), beta_sigma(r2), beta_sigma(r3), beta_sigma(r4), 
-beta_sigma(r5) (for the e_1-e_1 interaction type) 
-
-<LI>Line 2: beta_sigma(r6), beta_sigma(r7), beta_sigma(r8), beta_sigma(r9), 
-beta_sigma(r10) (this continues until nr) 
-
-<LI>... 
-
-<LI>Line nr/5+1: beta_sigma(r1), beta_sigma(r2), beta_sigma(r3), 
-beta_sigma(r4), beta_sigma(r5) (for the e_1-e_2 interaction type) 
-</UL>
-<P>The next section contains a block for each interaction type for 
-beta_(pi,ij)(r_ij).  Each block has nr entries with 5 entries per line.
-</P>
-<UL><LI>Line 1: beta_pi(r1), beta_pi(r2), beta_pi(r3), beta_pi(r4), beta_pi(r5) 
-(for the e_1-e_1 interaction type) 
-
-<LI>Line 2: beta_pi(r6), beta_pi(r7), beta_pi(r8), beta_pi(r9), 
-beta_pi(r10) (this continues until nr) 
-
-<LI>... 
-
-<LI>Line nr/5+1: beta_pi(r1), beta_pi(r2), beta_pi(r3), beta_pi(r4), 
-beta_pi(r5) (for the e_1-e_2 interaction type) 
-</UL>
-<P>The next section contains a block for each interaction type for the 
-THETA_(S,ij)((THETA_(sigma,ij))^(1/2), f_(sigma,ij)).  Each block has 
-nBOt entries with 5 entries per line.
-</P>
-<UL><LI>Line 1: THETA_(S,ij)(r1), THETA_(S,ij)(r2), THETA_(S,ij)(r3), 
-THETA_(S,ij)(r4), THETA_(S,ij)(r5) (for the e_1-e_2 interaction type) 
-
-<LI>Line 2: THETA_(S,ij)(r6), THETA_(S,ij)(r7), THETA_(S,ij)(r8), 
-THETA_(S,ij)(r9), THETA_(S,ij)(r10) (this continues until nBOt) 
-
-<LI>... 
-
-<LI>Line nBOt/5+1: THETA_(S,ij)(r1), THETA_(S,ij)(r2), THETA_(S,ij)(r3), 
-THETA_(S,ij)(r4), THETA_(S,ij)(r5) (for the e_1-e_2 interaction type) 
-</UL>
-<P>The next section contains a block of N lines for e_1-e_N
-</P>
-<UL><LI>Line 1: delta^mu (for e_1)
-<LI>Line 2: delta^mu (for e_2 and repeats to e_N) 
-</UL>
-<P>The last section contains more constants for e_i-e_j interactions with 
-i=0->N, j=i->N
-</P>
-<UL><LI>Line 1: (A_ij)^(mu*nu) (for e1-e1)
-<LI>Line 2: (A_ij)^(mu*nu) (for e1-e2 and repeats as above) 
-</UL>
-<HR>
-
-<P><B>Angular spline table file format</B>:
-</P>
-<P>The parameters/coefficients format for the BOP potentials input file
+matching the formulation of Ward (<a class="reference internal" href="#ward"><span>Ward</span></a>).  This format also
+assumes the angular functions have the formulation of (<a class="reference internal" href="#ward"><span>Ward</span></a>).</p>
+<ul class="simple">
+<li>Line 1: # elements N</li>
+</ul>
+<p>The first line is followed by N lines containing the atomic
+number, mass, and element symbol of each element.</p>
+<p>Following the definition of the elements several global variables for
+the tabulated functions are given.</p>
+<ul class="simple">
+<li>Line 1: nr, nBOt (nr is the number of divisions the radius is broken
+into for function tables and MUST be a factor of 5; nBOt is the number
+of divisions for the tabulated values of THETA_(S,ij)</li>
+<li>Line 2: delta_1-delta_7 (if all are not used in the particular</li>
+<li>formulation, set unused values to 0.0)</li>
+</ul>
+<p>Following this N lines for e_1-e_N containing p_pi.</p>
+<ul class="simple">
+<li>Line 3: p_pi (for e_1)</li>
+<li>Line 4: p_pi (for e_2 and continues to e_N)</li>
+</ul>
+<p>The next section contains several pair constants for the number of
+interaction types e_i-e_j, with i=1-&gt;N, j=i-&gt;N</p>
+<ul class="simple">
+<li>Line 1: r_cut (for e_1-e_1 interactions)</li>
+<li>Line 2: c_sigma, a_sigma, c_pi, a_pi</li>
+<li>Line 3: delta_sigma, delta_pi</li>
+<li>Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of
+the previous section but is interaction type dependent)</li>
+</ul>
+<p>The next section contains a line for each three body interaction type
+e_j-e_i-e_k with i=0-&gt;N, j=0-&gt;N, k=j-&gt;N</p>
+<ul class="simple">
+<li>Line 1: g_(sigma0), g_(sigma1), g_(sigma2) (These are coefficients for
+g_(sigma,jik)(THETA_ijk) for e_1-e_1-e_1 interaction. <a class="reference internal" href="#ward"><span>Ward</span></a>
+contains the full expressions for the constants as functions of
+b_(sigma,ijk), p_(sigma,ijk), u_(sigma,ijk))</li>
+<li>Line 2: g_(sigma0), g_(sigma1), g_(sigma2) (for e_1-e_1-e_2)</li>
+</ul>
+<p>The next section contains a block for each interaction type for the
+phi_ij(r_ij).  Each block has nr entries with 5 entries per line.</p>
+<ul class="simple">
+<li>Line 1: phi(r1), phi(r2), phi(r3), phi(r4), phi(r5) (for the e_1-e_1
+interaction type)</li>
+<li>Line 2: phi(r6), phi(r7), phi(r8), phi(r9), phi(r10) (this continues
+until nr)</li>
+<li>...</li>
+<li>Line nr/5_1: phi(r1), phi(r2), phi(r3), phi(r4), phi(r5), (for the
+e_1-e_1 interaction type)</li>
+</ul>
+<p>The next section contains a block for each interaction type for the
+beta_(sigma,ij)(r_ij).  Each block has nr entries with 5 entries per
+line.</p>
+<ul class="simple">
+<li>Line 1: beta_sigma(r1), beta_sigma(r2), beta_sigma(r3), beta_sigma(r4),
+beta_sigma(r5) (for the e_1-e_1 interaction type)</li>
+<li>Line 2: beta_sigma(r6), beta_sigma(r7), beta_sigma(r8), beta_sigma(r9),
+beta_sigma(r10) (this continues until nr)</li>
+<li>...</li>
+<li>Line nr/5+1: beta_sigma(r1), beta_sigma(r2), beta_sigma(r3),
+beta_sigma(r4), beta_sigma(r5) (for the e_1-e_2 interaction type)</li>
+</ul>
+<p>The next section contains a block for each interaction type for
+beta_(pi,ij)(r_ij).  Each block has nr entries with 5 entries per line.</p>
+<ul class="simple">
+<li>Line 1: beta_pi(r1), beta_pi(r2), beta_pi(r3), beta_pi(r4), beta_pi(r5)
+(for the e_1-e_1 interaction type)</li>
+<li>Line 2: beta_pi(r6), beta_pi(r7), beta_pi(r8), beta_pi(r9),
+beta_pi(r10) (this continues until nr)</li>
+<li>...</li>
+<li>Line nr/5+1: beta_pi(r1), beta_pi(r2), beta_pi(r3), beta_pi(r4),
+beta_pi(r5) (for the e_1-e_2 interaction type)</li>
+</ul>
+<p>The next section contains a block for each interaction type for the
+THETA_(S,ij)((THETA_(sigma,ij))^(1/2), f_(sigma,ij)).  Each block has
+nBOt entries with 5 entries per line.</p>
+<ul class="simple">
+<li>Line 1: THETA_(S,ij)(r1), THETA_(S,ij)(r2), THETA_(S,ij)(r3),
+THETA_(S,ij)(r4), THETA_(S,ij)(r5) (for the e_1-e_2 interaction type)</li>
+<li>Line 2: THETA_(S,ij)(r6), THETA_(S,ij)(r7), THETA_(S,ij)(r8),
+THETA_(S,ij)(r9), THETA_(S,ij)(r10) (this continues until nBOt)</li>
+<li>...</li>
+<li>Line nBOt/5+1: THETA_(S,ij)(r1), THETA_(S,ij)(r2), THETA_(S,ij)(r3),
+THETA_(S,ij)(r4), THETA_(S,ij)(r5) (for the e_1-e_2 interaction type)</li>
+</ul>
+<p>The next section contains a block of N lines for e_1-e_N</p>
+<ul class="simple">
+<li>Line 1: delta^mu (for e_1)</li>
+<li>Line 2: delta^mu (for e_2 and repeats to e_N)</li>
+</ul>
+<p>The last section contains more constants for e_i-e_j interactions with
+i=0-&gt;N, j=i-&gt;N</p>
+<ul class="simple">
+<li>Line 1: (A_ij)^(mu*nu) (for e1-e1)</li>
+<li>Line 2: (A_ij)^(mu*nu) (for e1-e2 and repeats as above)</li>
+</ul>
+<hr class="docutils" />
+<p><strong>Angular spline table file format</strong>:</p>
+<p>The parameters/coefficients format for the BOP potentials input file
 containing pre-tabulated functions of g is given below with variables
-matching the formulation of Ward (<A HREF = "#Ward">Ward</A>).  This format also
-assumes the angular functions have the formulation of (<A HREF = "#Zhou">Zhou</A>).
-</P>
-<UL><LI>Line 1: # elements N 
-</UL>
-<P>The first line is followed by N lines containing the atomic 
-number, mass, and element symbol of each element.
-</P>
-<P>Following the definition of the elements several global variables for 
-the tabulated functions are given.
-</P>
-<UL><LI>Line 1: nr, ntheta, nBOt (nr is the number of divisions the radius is broken 
+matching the formulation of Ward (<a class="reference internal" href="#ward"><span>Ward</span></a>).  This format also
+assumes the angular functions have the formulation of (<a class="reference internal" href="pair_polymorphic.html#zhou"><span>Zhou</span></a>).</p>
+<ul class="simple">
+<li>Line 1: # elements N</li>
+</ul>
+<p>The first line is followed by N lines containing the atomic
+number, mass, and element symbol of each element.</p>
+<p>Following the definition of the elements several global variables for
+the tabulated functions are given.</p>
+<ul class="simple">
+<li>Line 1: nr, ntheta, nBOt (nr is the number of divisions the radius is broken
 into for function tables and MUST be a factor of 5; ntheta is the power of the
-power of the spline used to fit the angular function; nBOt is the number 
-of divisions for the tabulated values of THETA_(S,ij) 
-
-<LI>Line 2: delta_1-delta_7 (if all are not used in the particular  
-
-<LI>formulation, set unused values to 0.0) 
-</UL>
-<P>Following this N lines for e_1-e_N containing p_pi.
-</P>
-<UL><LI>Line 3: p_pi (for e_1)
-<LI>Line 4: p_pi (for e_2 and continues to e_N) 
-</UL>
-<P>The next section contains several pair constants for the number of 
-interaction types e_i-e_j, with i=1->N, j=i->N
-</P>
-<UL><LI>Line 1: r_cut (for e_1-e_1 interactions) 
-
-<LI>Line 2: c_sigma, a_sigma, c_pi, a_pi 
-
-<LI>Line 3: delta_sigma, delta_pi 
-
-<LI>Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of 
-the previous section but is interaction type dependent) 
-</UL>
-<P>The next section contains a line for each three body interaction type 
-e_j-e_i-e_k with i=0->N, j=0->N, k=j->N
-</P>
-<LI>Line 1: g0, g1, g2... (These are coefficients for the angular spline
+power of the spline used to fit the angular function; nBOt is the number
+of divisions for the tabulated values of THETA_(S,ij)</li>
+<li>Line 2: delta_1-delta_7 (if all are not used in the particular</li>
+<li>formulation, set unused values to 0.0)</li>
+</ul>
+<p>Following this N lines for e_1-e_N containing p_pi.</p>
+<ul class="simple">
+<li>Line 3: p_pi (for e_1)</li>
+<li>Line 4: p_pi (for e_2 and continues to e_N)</li>
+</ul>
+<p>The next section contains several pair constants for the number of
+interaction types e_i-e_j, with i=1-&gt;N, j=i-&gt;N</p>
+<ul class="simple">
+<li>Line 1: r_cut (for e_1-e_1 interactions)</li>
+<li>Line 2: c_sigma, a_sigma, c_pi, a_pi</li>
+<li>Line 3: delta_sigma, delta_pi</li>
+<li>Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of
+the previous section but is interaction type dependent)</li>
+</ul>
+<p>The next section contains a line for each three body interaction type
+e_j-e_i-e_k with i=0-&gt;N, j=0-&gt;N, k=j-&gt;N</p>
+<ul class="simple">
+<li>Line 1: g0, g1, g2... (These are coefficients for the angular spline
 of the g_(sigma,jik)(THETA_ijk) for e_1-e_1-e_1 interaction.  The
 function can contain up to 10 term thus 10 constants.  The first line
 can contain up to five constants.  If the spline has more than five
 terms the second line will contain the remaining constants The
 following lines will then contain the constants for the remainaing g0,
 g1, g2... (for e_1-e_1-e_2) and the other three body
-interactions 
-</UL>
-<P>The rest of the table has the same structure as the previous section
-(see above).
-</P>
-<HR>
-
-<P><B>Angular no-spline table file format</B>:
-</P>
-<P>The parameters/coefficients format for the BOP potentials input file
+interactions</li>
+</ul>
+<p>The rest of the table has the same structure as the previous section
+(see above).</p>
+<hr class="docutils" />
+<p><strong>Angular no-spline table file format</strong>:</p>
+<p>The parameters/coefficients format for the BOP potentials input file
 containing pre-tabulated functions of g is given below with variables
-matching the formulation of Ward (<A HREF = "#Ward">Ward</A>).  This format also
-assumes the angular functions have the formulation of (<A HREF = "#Zhou">Zhou</A>).
-</P>
-<UL><LI>Line 1: # elements N 
-</UL>
-<P>The first two lines are followed by N lines containing the atomic 
-number, mass, and element symbol of each element.
-</P>
-<P>Following the definition of the elements several global variables for 
-the tabulated functions are given.
-</P>
-<UL><LI>Line 1: nr, ntheta, nBOt (nr is the number of divisions the radius is broken 
+matching the formulation of Ward (<a class="reference internal" href="#ward"><span>Ward</span></a>).  This format also
+assumes the angular functions have the formulation of (<a class="reference internal" href="pair_polymorphic.html#zhou"><span>Zhou</span></a>).</p>
+<ul class="simple">
+<li>Line 1: # elements N</li>
+</ul>
+<p>The first two lines are followed by N lines containing the atomic
+number, mass, and element symbol of each element.</p>
+<p>Following the definition of the elements several global variables for
+the tabulated functions are given.</p>
+<ul class="simple">
+<li>Line 1: nr, ntheta, nBOt (nr is the number of divisions the radius is broken
 into for function tables and MUST be a factor of 5; ntheta is the number of
-divisions for the tabulated values of the g angular function; nBOt is the number 
-of divisions for the tabulated values of THETA_(S,ij) 
-
-<LI>Line 2: delta_1-delta_7 (if all are not used in the particular  
-
-<LI>formulation, set unused values to 0.0) 
-</UL>
-<P>Following this N lines for e_1-e_N containing p_pi.
-</P>
-<UL><LI>Line 3: p_pi (for e_1)
-<LI>Line 4: p_pi (for e_2 and continues to e_N) 
-</UL>
-<P>The next section contains several pair constants for the number of 
-interaction types e_i-e_j, with i=1->N, j=i->N
-</P>
-<UL><LI>Line 1: r_cut (for e_1-e_1 interactions) 
-
-<LI>Line 2: c_sigma, a_sigma, c_pi, a_pi 
-
-<LI>Line 3: delta_sigma, delta_pi 
-
-<LI>Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of 
-the previous section but is interaction type dependent) 
-</UL>
-<P>The next section contains a line for each three body interaction type 
-e_j-e_i-e_k with i=0->N, j=0->N, k=j->N
-</P>
-<UL><LI>Line 1: g(theta1), g(theta2), g(theta3), g(theta4), g(theta5) (for the e_1-e_1-e_1
-interaction type) 
-
-<LI>Line 2: g(theta6), g(theta7), g(theta8), g(theta9), g(theta10) (this continues 
-until ntheta) 
-
-<LI>... 
-
-<LI>Line ntheta/5+1: g(theta1), g(theta2), g(theta3), g(theta4), g(theta5), (for the 
-e_1-e_1-e_2 interaction type) 
-</UL>
-<P>The rest of the table has the same structure as the previous section (see above).
-</P>
-<HR>
-
-<P><B>Mixing, shift, table tail correction, restart</B>:
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-mix, shift, table, and tail options.
-</P>
-<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
-files</A>, since it is stored in potential files.  Thus, you
+divisions for the tabulated values of the g angular function; nBOt is the number
+of divisions for the tabulated values of THETA_(S,ij)</li>
+<li>Line 2: delta_1-delta_7 (if all are not used in the particular</li>
+<li>formulation, set unused values to 0.0)</li>
+</ul>
+<p>Following this N lines for e_1-e_N containing p_pi.</p>
+<ul class="simple">
+<li>Line 3: p_pi (for e_1)</li>
+<li>Line 4: p_pi (for e_2 and continues to e_N)</li>
+</ul>
+<p>The next section contains several pair constants for the number of
+interaction types e_i-e_j, with i=1-&gt;N, j=i-&gt;N</p>
+<ul class="simple">
+<li>Line 1: r_cut (for e_1-e_1 interactions)</li>
+<li>Line 2: c_sigma, a_sigma, c_pi, a_pi</li>
+<li>Line 3: delta_sigma, delta_pi</li>
+<li>Line 4: f_sigma, k_sigma, delta_3 (This delta_3 is similar to that of
+the previous section but is interaction type dependent)</li>
+</ul>
+<p>The next section contains a line for each three body interaction type
+e_j-e_i-e_k with i=0-&gt;N, j=0-&gt;N, k=j-&gt;N</p>
+<ul class="simple">
+<li>Line 1: g(theta1), g(theta2), g(theta3), g(theta4), g(theta5) (for the e_1-e_1-e_1
+interaction type)</li>
+<li>Line 2: g(theta6), g(theta7), g(theta8), g(theta9), g(theta10) (this continues
+until ntheta)</li>
+<li>...</li>
+<li>Line ntheta/5+1: g(theta1), g(theta2), g(theta3), g(theta4), g(theta5), (for the
+e_1-e_1-e_2 interaction type)</li>
+</ul>
+<p>The rest of the table has the same structure as the previous section (see above).</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table tail correction, restart</strong>:</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+mix, shift, table, and tail options.</p>
+<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files.  Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
+script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>These pair styles are part of the MANYBODY package.  They are only
+enabled if LAMMPS was built with that package (which it is by default).
+See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more
+info.</p>
+<p>These pair potentials require the <a class="reference internal" href="newton.html"><em>newtion</em></a> setting to be
+&#8220;on&#8221; for pair interactions.</p>
+<p>The CdTe.bop and GaAs.bop potential files provided with LAMMPS (see the
+potentials directory) are parameterized for metal <a class="reference internal" href="units.html"><em>units</em></a>.
+You can use the BOP potential with any LAMMPS units, but you would need
+to create your own BOP potential file with coefficients listed in the
+appropriate units if your simulation does not use &#8220;metal&#8221; units.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>non-tabulated potential file, a_0 is non-zero.</p>
+<hr class="docutils" />
+<p id="pettofor-1"><strong>(Pettifor_1)</strong> D.G. Pettifor and I.I. Oleinik, Phys. Rev. B, 59, 8487
+(1999).</p>
+<p id="pettofor-2"><strong>(Pettifor_2)</strong> D.G. Pettifor and I.I. Oleinik, Phys. Rev. Lett., 84,
+4124 (2000).</p>
+<p id="pettofor-3"><strong>(Pettifor_3)</strong> D.G. Pettifor and I.I. Oleinik, Phys. Rev. B, 65, 172103
+(2002).</p>
+<p id="murdick"><strong>(Murdick)</strong> D.A. Murdick, X.W. Zhou, H.N.G. Wadley, D. Nguyen-Manh, R.
+Drautz, and D.G. Pettifor, Phys. Rev. B, 73, 45206 (2006).</p>
+<p id="ward"><strong>(Ward)</strong> D.K. Ward, X.W. Zhou, B.M. Wong, F.P. Doty, and J.A.
+Zimmerman, Phys. Rev. B, 85,115206 (2012).</p>
+<p id="zhou"><strong>(Zhou)</strong> X.W. Zhou, D.K. Ward, M. Foster (TBP).</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>These pair styles are part of the MANYBODY package.  They are only 
-enabled if LAMMPS was built with that package (which it is by default).  
-See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more 
-info.
-</P>
-<P>These pair potentials require the <A HREF = "newton.html">newtion</A> setting to be 
-"on" for pair interactions.
-</P>
-<P>The CdTe.bop and GaAs.bop potential files provided with LAMMPS (see the 
-potentials directory) are parameterized for metal <A HREF = "units.html">units</A>.  
-You can use the BOP potential with any LAMMPS units, but you would need 
-to create your own BOP potential file with coefficients listed in the 
-appropriate units if your simulation does not use "metal" units.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>non-tabulated potential file, a_0 is non-zero.
-</P>
-<HR>
 
-<A NAME = "Pettofor_1"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Pettifor_1)</B> D.G. Pettifor and I.I. Oleinik, Phys. Rev. B, 59, 8487 
-(1999).
-</P>
-<A NAME = "Pettofor_2"></A>
+  <hr/>
 
-<P><B>(Pettifor_2)</B> D.G. Pettifor and I.I. Oleinik, Phys. Rev. Lett., 84, 
-4124 (2000).
-</P>
-<A NAME = "Pettofor_3"></A>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
 
-<P><B>(Pettifor_3)</B> D.G. Pettifor and I.I. Oleinik, Phys. Rev. B, 65, 172103 
-(2002).
-</P>
-<A NAME = "Murdick"></A>
+</footer>
 
-<P><B>(Murdick)</B> D.A. Murdick, X.W. Zhou, H.N.G. Wadley, D. Nguyen-Manh, R. 
-Drautz, and D.G. Pettifor, Phys. Rev. B, 73, 45206 (2006).
-</P>
-<A NAME = "Ward"></A>
+        </div>
+      </div>
 
-<P><B>(Ward)</B> D.K. Ward, X.W. Zhou, B.M. Wong, F.P. Doty, and J.A. 
-Zimmerman, Phys. Rev. B, 85,115206 (2012).
-</P>
-<A NAME = "Zhou"></A>
+    </section>
 
-<P><B>(Zhou)</B> X.W. Zhou, D.K. Ward, M. Foster (TBP).
-</P>
-</HTML>
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
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\ No newline at end of file
diff --git a/doc/pair_born.html b/doc/pair_born.html
index bd2ba588fd..24cf823b69 100644
--- a/doc/pair_born.html
+++ b/doc/pair_born.html
@@ -1,210 +1,377 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+  
+  <title>pair_style born command &mdash; LAMMPS 15 May 2015 version documentation</title>
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>pair_style born command 
-</H3>
-<H3>pair_style born/omp command 
-</H3>
-<H3>pair_style born/gpu command 
-</H3>
-<H3>pair_style born/coul/long command 
-</H3>
-<H3>pair_style born/coul/long/cs command 
-</H3>
-<H3>pair_style born/coul/long/cuda command 
-</H3>
-<H3>pair_style born/coul/long/gpu command 
-</H3>
-<H3>pair_style born/coul/long/omp command 
-</H3>
-<H3>pair_style born/coul/msm command 
-</H3>
-<H3>pair_style born/coul/msm/omp command 
-</H3>
-<H3>pair_style born/coul/wolf command 
-</H3>
-<H3>pair_style born/coul/wolf/gpu command 
-</H3>
-<H3>pair_style born/coul/wolf/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style style args 
-</PRE>
-<UL><LI>style = <I>born</I> or <I>born/coul/long</I> or <I>born/coul/long/cs</I> or <I>born/coul/msm</I> or <I>born/coul/wolf</I>
-<LI>args = list of arguments for a particular style 
-</UL>
-<PRE>  <I>born</I> args = cutoff
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style born command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-born-command">
+<span id="index-0"></span><h1>pair_style born command<a class="headerlink" href="#pair-style-born-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-born-omp-command">
+<h1>pair_style born/omp command<a class="headerlink" href="#pair-style-born-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-born-gpu-command">
+<h1>pair_style born/gpu command<a class="headerlink" href="#pair-style-born-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-born-coul-long-command">
+<h1>pair_style born/coul/long command<a class="headerlink" href="#pair-style-born-coul-long-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-born-coul-long-cs-command">
+<h1>pair_style born/coul/long/cs command<a class="headerlink" href="#pair-style-born-coul-long-cs-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-born-coul-long-cuda-command">
+<h1>pair_style born/coul/long/cuda command<a class="headerlink" href="#pair-style-born-coul-long-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-born-coul-long-gpu-command">
+<h1>pair_style born/coul/long/gpu command<a class="headerlink" href="#pair-style-born-coul-long-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-born-coul-long-omp-command">
+<h1>pair_style born/coul/long/omp command<a class="headerlink" href="#pair-style-born-coul-long-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-born-coul-msm-command">
+<h1>pair_style born/coul/msm command<a class="headerlink" href="#pair-style-born-coul-msm-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-born-coul-msm-omp-command">
+<h1>pair_style born/coul/msm/omp command<a class="headerlink" href="#pair-style-born-coul-msm-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-born-coul-wolf-command">
+<h1>pair_style born/coul/wolf command<a class="headerlink" href="#pair-style-born-coul-wolf-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-born-coul-wolf-gpu-command">
+<h1>pair_style born/coul/wolf/gpu command<a class="headerlink" href="#pair-style-born-coul-wolf-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-born-coul-wolf-omp-command">
+<h1>pair_style born/coul/wolf/omp command<a class="headerlink" href="#pair-style-born-coul-wolf-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style style args
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>born</em> or <em>born/coul/long</em> or <em>born/coul/long/cs</em> or <em>born/coul/msm</em> or <em>born/coul/wolf</em></li>
+<li>args = list of arguments for a particular style</li>
+</ul>
+<pre class="literal-block">
+<em>born</em> args = cutoff
     cutoff = global cutoff for non-Coulombic interactions (distance units)
-  <I>born/coul/long</I> or <I>born/coul/long/cs</I> args = cutoff (cutoff2)
+  <em>born/coul/long</em> or <em>born/coul/long/cs</em> args = cutoff (cutoff2)
     cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <I>born/coul/msm</I> args = cutoff (cutoff2)
+  <em>born/coul/msm</em> args = cutoff (cutoff2)
     cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <I>born/coul/wolf</I> args = alpha cutoff (cutoff2)
+  <em>born/coul/wolf</em> args = alpha cutoff (cutoff2)
     alpha = damping parameter (inverse distance units)
     cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units) 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style born 10.0
+    cutoff2 = global cutoff for Coulombic (optional) (distance units)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style born 10.0
 pair_coeff * * 6.08 0.317 2.340 24.18 11.51
-pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 
-</PRE>
-<PRE>pair_style born/coul/long 10.0
+pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style born/coul/long 10.0
 pair_style born/coul/long/cs 10.0
 pair_style born/coul/long 10.0 8.0
 pair_style born/coul/long/cs 10.0 8.0
 pair_coeff * * 6.08 0.317 2.340 24.18 11.51
-pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 
-</PRE>
-<PRE>pair_style born/coul/msm 10.0
+pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style born/coul/msm 10.0
 pair_style born/coul/msm 10.0 8.0
 pair_coeff * * 6.08 0.317 2.340 24.18 11.51
-pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 
-</PRE>
-<PRE>pair_style born/coul/wolf 0.25 10.0
+pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style born/coul/wolf 0.25 10.0
 pair_style born/coul/wolf 0.25 10.0 9.0
 pair_coeff * * 6.08 0.317 2.340 24.18 11.51
-pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>born</I> style computes the Born-Mayer-Huggins or Tosi/Fumi
-potential described in <A HREF = "#FumiTosi">(Fumi and Tosi)</A>, given by
-</P>
-<CENTER><IMG SRC = "Eqs/pair_born.jpg">
-</CENTER>
-<P>where sigma is an interaction-dependent length parameter, rho is an
-ionic-pair dependent length parameter, and Rc is the cutoff.
-</P>
-<P>The styles with <I>coul/long</I> or <I>coul/msm</I> add a Coulombic term as
-described for the <A HREF = "pair_lj.html">lj/cut</A> pair styles.  An additional
+pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>born</em> style computes the Born-Mayer-Huggins or Tosi/Fumi
+potential described in <a class="reference internal" href="#fumitosi"><span>(Fumi and Tosi)</span></a>, given by</p>
+<img alt="_images/pair_born.jpg" class="align-center" src="_images/pair_born.jpg" />
+<p>where sigma is an interaction-dependent length parameter, rho is an
+ionic-pair dependent length parameter, and Rc is the cutoff.</p>
+<p>The styles with <em>coul/long</em> or <em>coul/msm</em> add a Coulombic term as
+described for the <a class="reference internal" href="pair_lj.html"><em>lj/cut</em></a> pair styles.  An additional
 damping factor is applied to the Coulombic term so it can be used in
-conjunction with the <A HREF = "kspace_style.html">kspace_style</A> command and its
-<I>ewald</I> or <I>pppm</I> of <I>msm</I> option.  The Coulombic cutoff specified for
+conjunction with the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command and its
+<em>ewald</em> or <em>pppm</em> of <em>msm</em> option.  The Coulombic cutoff specified for
 this style means that pairwise interactions within this distance are
 computed directly; interactions outside that distance are computed in
-reciprocal space.
-</P>
-<P>If one cutoff is specified for the <I>born/coul/long</I> and
-<I>born/coul/msm</I> style, it is used for both the A,C,D and Coulombic
+reciprocal space.</p>
+<p>If one cutoff is specified for the <em>born/coul/long</em> and
+<em>born/coul/msm</em> style, it is used for both the A,C,D and Coulombic
 terms.  If two cutoffs are specified, the first is used as the cutoff
 for the A,C,D terms, and the second is the cutoff for the Coulombic
-term.
-</P>
-<P>The <I>born/coul/wolf</I> style adds a Coulombic term as described for the
-Wolf potential in the <A HREF = "pair_coul.html">coul/wolf</A> pair style.
-</P>
-<P>Style <I>born/coul/long/cs</I> is identical to <I>born/coul/long</I> except that
-a term is added for the <A HREF = "Section_howto.html#howto_25">core/shell model</A>
+term.</p>
+<p>The <em>born/coul/wolf</em> style adds a Coulombic term as described for the
+Wolf potential in the <a class="reference internal" href="pair_coul.html"><em>coul/wolf</em></a> pair style.</p>
+<p>Style <em>born/coul/long/cs</em> is identical to <em>born/coul/long</em> except that
+a term is added for the <a class="reference internal" href="Section_howto.html#howto-25"><span>core/shell model</span></a>
 to allow charges on core and shell particles to be separated by r =
-0.0.
-</P>
-<P>Note that these potentials are related to the <A HREF = "pair_buck.html">Buckingham
-potential</A>.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+0.0.</p>
+<p>Note that these potentials are related to the <a class="reference internal" href="pair_buck.html"><em>Buckingham potential</em></a>.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands, or by mixing as described below:
-</P>
-<UL><LI>A (energy units)
-<LI>rho (distance units)
-<LI>sigma (distance units)
-<LI>C (energy units * distance units^6)
-<LI>D (energy units * distance units^8)
-<LI>cutoff (distance units) 
-</UL>
-<P>The second coefficient, rho, must be greater than zero.
-</P>
-<P>The last coefficient is optional.  If not specified, the global A,C,D
-cutoff specified in the pair_style command is used.
-</P>
-<P>For <I>born/coul/long</I> and <I>born/coul/wolf</I> no Coulombic cutoff can be
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands, or by mixing as described below:</p>
+<ul class="simple">
+<li>A (energy units)</li>
+<li>rho (distance units)</li>
+<li>sigma (distance units)</li>
+<li>C (energy units * distance units^6)</li>
+<li>D (energy units * distance units^8)</li>
+<li>cutoff (distance units)</li>
+</ul>
+<p>The second coefficient, rho, must be greater than zero.</p>
+<p>The last coefficient is optional.  If not specified, the global A,C,D
+cutoff specified in the pair_style command is used.</p>
+<p>For <em>born/coul/long</em> and <em>born/coul/wolf</em> no Coulombic cutoff can be
 specified for an individual I,J type pair.  All type pairs use the
-same global Coulombic cutoff specified in the pair_style command.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+same global Coulombic cutoff specified in the pair_style command.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>These pair styles do not support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.
-</P>
-<P>These styles support the <A HREF = "pair_modify.html">pair_modify</A> shift option
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>These pair styles do not support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.</p>
+<p>These styles support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option
 for the energy of the exp(), 1/r^6, and 1/r^8 portion of the pair
-interaction.
-</P>
-<P>The <I>born/coul/long</I> pair style supports the
-<A HREF = "pair_modify.html">pair_modify</A> table option ti tabulate the
-short-range portion of the long-range Coulombic interaction.
-</P>
-<P>These styles support the pair_modify tail option for adding long-range
-tail corrections to energy and pressure.
-</P>
-<P>Thess styles writes thei information to binary <A HREF = "restart.html">restart</A>
+interaction.</p>
+<p>The <em>born/coul/long</em> pair style supports the
+<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option ti tabulate the
+short-range portion of the long-range Coulombic interaction.</p>
+<p>These styles support the pair_modify tail option for adding long-range
+tail corrections to energy and pressure.</p>
+<p>Thess styles writes thei information to binary <a class="reference internal" href="restart.html"><em>restart</em></a>
 files, so pair_style and pair_coeff commands do not need to be
-specified in an input script that reads a restart file.
-</P>
-<P>These styles can only be used via the <I>pair</I> keyword of the <A HREF = "run_style.html">run_style
-respa</A> command.  They do not support the <I>inner</I>,
-<I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>The <I>born/coul/long</I> style is part of the KSPACE package.  It is only
+specified in an input script that reads a restart file.</p>
+<p>These styles can only be used via the <em>pair</em> keyword of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not support the <em>inner</em>,
+<em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>The <em>born/coul/long</em> style is part of the KSPACE package.  It is only
 enabled if LAMMPS was built with that package (which it is by
-default).  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
-for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_buck.html">pair_style buck</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
+for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_buck.html"><em>pair_style buck</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="fumitosi">Fumi and Tosi, J Phys Chem Solids, 25, 31 (1964),
+Fumi and Tosi, J Phys Chem Solids, 25, 45 (1964).</p>
+</div>
+</div>
 
-<A NAME = "FumiTosi"></A>
 
-<P>Fumi and Tosi, J Phys Chem Solids, 25, 31 (1964),
-Fumi and Tosi, J Phys Chem Solids, 25, 45 (1964).
-</P>
-</HTML>
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diff --git a/doc/pair_brownian.html b/doc/pair_brownian.html
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@@ -1,150 +1,308 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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-
-
-<HR>
-
-<H3>pair_style brownian command 
-</H3>
-<H3>pair_style brownian/omp command 
-</H3>
-<H3>pair_style brownian/poly command 
-</H3>
-<H3>pair_style brownian/poly/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style style mu flaglog flagfld cutinner cutoff t_target seed flagHI flagVF 
-</PRE>
-<UL><LI>style = <I>brownian</I> or <I>brownian/poly</I>
-<LI>mu = dynamic viscosity (dynamic viscosity units)
-<LI>flaglog = 0/1 log terms in the lubrication approximation on/off
-<LI>flagfld = 0/1 to include/exclude Fast Lubrication Dynamics effects
-<LI>cutinner = inner cutoff distance (distance units)
-<LI>cutoff = outer cutoff for interactions (distance units)
-<LI>t_target = target temp of the system (temperature units)
-<LI>seed = seed for the random number generator (positive integer)
-<LI>flagHI (optional) = 0/1 to include/exclude 1/r hydrodynamic interactions
-<LI>flagVF (optional) = 0/1 to include/exclude volume fraction corrections in the long-range isotropic terms 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style brownian 1.5 1 1 2.01 2.5 2.0 5878567 (assuming radius = 1)
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+            <a href="Section_commands.html#comm">Commands</a>
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+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-brownian-command">
+<span id="index-0"></span><h1>pair_style brownian command<a class="headerlink" href="#pair-style-brownian-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-brownian-omp-command">
+<h1>pair_style brownian/omp command<a class="headerlink" href="#pair-style-brownian-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-brownian-poly-command">
+<h1>pair_style brownian/poly command<a class="headerlink" href="#pair-style-brownian-poly-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-brownian-poly-omp-command">
+<h1>pair_style brownian/poly/omp command<a class="headerlink" href="#pair-style-brownian-poly-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style style mu flaglog flagfld cutinner cutoff t_target seed flagHI flagVF
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>brownian</em> or <em>brownian/poly</em></li>
+<li>mu = dynamic viscosity (dynamic viscosity units)</li>
+<li>flaglog = 0/1 log terms in the lubrication approximation on/off</li>
+<li>flagfld = 0/1 to include/exclude Fast Lubrication Dynamics effects</li>
+<li>cutinner = inner cutoff distance (distance units)</li>
+<li>cutoff = outer cutoff for interactions (distance units)</li>
+<li>t_target = target temp of the system (temperature units)</li>
+<li>seed = seed for the random number generator (positive integer)</li>
+<li>flagHI (optional) = 0/1 to include/exclude 1/r hydrodynamic interactions</li>
+<li>flagVF (optional) = 0/1 to include/exclude volume fraction corrections in the long-range isotropic terms</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style brownian 1.5 1 1 2.01 2.5 2.0 5878567 (assuming radius = 1)
 pair_coeff 1 1 2.05 2.8
-pair_coeff * * 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Styles <I>brownian</I> and <I>brownain/poly</I> compute Brownian forces and
+pair_coeff * *
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Styles <em>brownian</em> and <em>brownain/poly</em> compute Brownian forces and
 torques on finite-size particles.  The former requires monodisperse
 spherical particles; the latter allows for polydisperse spherical
-particles.
-</P>
-<P>These pair styles are designed to be used with either the <A HREF = "pair_lubricate.html">pair_style
-lubricate</A> or <A HREF = "pair_lubricateU.html">pair_style
-lubricateU</A> commands to provide thermostatting
+particles.</p>
+<p>These pair styles are designed to be used with either the <a class="reference internal" href="pair_lubricate.html"><em>pair_style lubricate</em></a> or <a class="reference internal" href="pair_lubricateU.html"><em>pair_style lubricateU</em></a> commands to provide thermostatting
 when dissipative lubrication forces are acting.  Thus the parameters
-<I>mu</I>, <I>flaglog</I>, <I>flagfld</I>, <I>cutinner</I>, and <I>cutoff</I> should be
+<em>mu</em>, <em>flaglog</em>, <em>flagfld</em>, <em>cutinner</em>, and <em>cutoff</em> should be
 specified consistent with the settings in the lubrication pair styles.
-For details, refer to either of the lubrication pair styles.
-</P>
-<P>The <I>t_target</I> setting is used to specify the target temperature of
-the system.  The random number <I>seed</I> is used to generate random
-numbers for the thermostatting procedure.
-</P>
-<P>The <I>flagHI</I> and <I>flagVF</I> settings are optional.  Neither should be
-used, or both must be defined.
-</P>
-<HR>
-
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+For details, refer to either of the lubrication pair styles.</p>
+<p>The <em>t_target</em> setting is used to specify the target temperature of
+the system.  The random number <em>seed</em> is used to generate random
+numbers for the thermostatting procedure.</p>
+<p>The <em>flagHI</em> and <em>flagVF</em> settings are optional.  Neither should be
+used, or both must be defined.</p>
+<hr class="docutils" />
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands, or by mixing as described below:
-</P>
-<UL><LI>cutinner (distance units)
-<LI>cutoff (distance units) 
-</UL>
-<P>The two coefficients are optional.  If neither is specified, the two
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands, or by mixing as described below:</p>
+<ul class="simple">
+<li>cutinner (distance units)</li>
+<li>cutoff (distance units)</li>
+</ul>
+<p>The two coefficients are optional.  If neither is specified, the two
 cutoffs specified in the pair_style command are used.  Otherwise both
-must be specified.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+must be specified.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">this section</A> of
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>this section</em></a> of
 the manual.  The accelerated styles take the same arguments and should
-produce the same results, except for round-off and precision issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+produce the same results, except for round-off and precision issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
-instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the two cutoff distances for this
-pair style can be mixed.  The default mix value is <I>geometric</I>.  See
-the "pair_modify" command for details.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift option for the energy of the pair interaction.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
-for this pair style.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>this section</em></a> of the manual for more
+instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the two cutoff distances for this
+pair style can be mixed.  The default mix value is <em>geometric</em>.  See
+the &#8220;pair_modify&#8221; command for details.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift option for the energy of the pair interaction.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
+for this pair style.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 tail option for adding long-range tail corrections to energy and
-pressure.
-</P>
-<P>This pair style writes its information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
+pressure.</p>
+<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>These styles are part of the FLD package.  They are only enabled if
+LAMMPS was built with that package.  See the <span class="xref std std-ref">Making LAMMPS</span> section for more info.</p>
+<p>Only spherical monodisperse particles are allowed for pair_style
+brownian.</p>
+<p>Only spherical particles are allowed for pair_style brownian/poly.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_lubricate.html"><em>pair_style lubricate</em></a>, <a class="reference internal" href="pair_lubricateU.html"><em>pair_style lubricateU</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The default settings for the optional args are flagHI = 1 and flagVF =
+1.</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>These styles are part of the FLD package.  They are only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#2_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>Only spherical monodisperse particles are allowed for pair_style
-brownian.
-</P>
-<P>Only spherical particles are allowed for pair_style brownian/poly.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_lubricate.html">pair_style
-lubricate</A>, <A HREF = "pair_lubricateU.html">pair_style
-lubricateU</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The default settings for the optional args are flagHI = 1 and flagVF =
-1.
-</P>
-</HTML>
+
+           </div>
+          </div>
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-
-
-<HR>
-
-<H3>pair_style buck command 
-</H3>
-<H3>pair_style buck/cuda command 
-</H3>
-<H3>pair_style buck/gpu command 
-</H3>
-<H3>pair_style buck/kk command 
-</H3>
-<H3>pair_style buck/omp command 
-</H3>
-<H3>pair_style buck/coul/cut command 
-</H3>
-<H3>pair_style buck/coul/cut/cuda command 
-</H3>
-<H3>pair_style buck/coul/cut/gpu command 
-</H3>
-<H3>pair_style buck/coul/cut/kk command 
-</H3>
-<H3>pair_style buck/coul/cut/omp command 
-</H3>
-<H3>pair_style buck/coul/long command 
-</H3>
-<H3>pair_style buck/coul/long/cs command 
-</H3>
-<H3>pair_style buck/coul/long/cuda command 
-</H3>
-<H3>pair_style buck/coul/long/gpu command 
-</H3>
-<H3>pair_style buck/coul/long/kk command 
-</H3>
-<H3>pair_style buck/coul/long/omp command 
-</H3>
-<H3>pair_style buck/coul/msm command 
-</H3>
-<H3>pair_style buck/coul/msm/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style style args 
-</PRE>
-<UL><LI>style = <I>buck</I> or <I>buck/coul/cut</I> or <I>buck/coul/long</I> or <I>buck/coul/long/cs</I> or <I>buck/coul/msm</I>
-<LI>args = list of arguments for a particular style 
-</UL>
-<PRE>  <I>buck</I> args = cutoff
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+            <a href="Section_commands.html#comm">Commands</a>
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+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-buck-command">
+<span id="index-0"></span><h1>pair_style buck command<a class="headerlink" href="#pair-style-buck-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-buck-cuda-command">
+<h1>pair_style buck/cuda command<a class="headerlink" href="#pair-style-buck-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-buck-gpu-command">
+<h1>pair_style buck/gpu command<a class="headerlink" href="#pair-style-buck-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-buck-kk-command">
+<h1>pair_style buck/kk command<a class="headerlink" href="#pair-style-buck-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-buck-omp-command">
+<h1>pair_style buck/omp command<a class="headerlink" href="#pair-style-buck-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-buck-coul-cut-command">
+<h1>pair_style buck/coul/cut command<a class="headerlink" href="#pair-style-buck-coul-cut-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-buck-coul-cut-cuda-command">
+<h1>pair_style buck/coul/cut/cuda command<a class="headerlink" href="#pair-style-buck-coul-cut-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-buck-coul-cut-gpu-command">
+<h1>pair_style buck/coul/cut/gpu command<a class="headerlink" href="#pair-style-buck-coul-cut-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-buck-coul-cut-kk-command">
+<h1>pair_style buck/coul/cut/kk command<a class="headerlink" href="#pair-style-buck-coul-cut-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-buck-coul-cut-omp-command">
+<h1>pair_style buck/coul/cut/omp command<a class="headerlink" href="#pair-style-buck-coul-cut-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-buck-coul-long-command">
+<h1>pair_style buck/coul/long command<a class="headerlink" href="#pair-style-buck-coul-long-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-buck-coul-long-cs-command">
+<h1>pair_style buck/coul/long/cs command<a class="headerlink" href="#pair-style-buck-coul-long-cs-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-buck-coul-long-cuda-command">
+<h1>pair_style buck/coul/long/cuda command<a class="headerlink" href="#pair-style-buck-coul-long-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-buck-coul-long-gpu-command">
+<h1>pair_style buck/coul/long/gpu command<a class="headerlink" href="#pair-style-buck-coul-long-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-buck-coul-long-kk-command">
+<h1>pair_style buck/coul/long/kk command<a class="headerlink" href="#pair-style-buck-coul-long-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-buck-coul-long-omp-command">
+<h1>pair_style buck/coul/long/omp command<a class="headerlink" href="#pair-style-buck-coul-long-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-buck-coul-msm-command">
+<h1>pair_style buck/coul/msm command<a class="headerlink" href="#pair-style-buck-coul-msm-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-buck-coul-msm-omp-command">
+<h1>pair_style buck/coul/msm/omp command<a class="headerlink" href="#pair-style-buck-coul-msm-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style style args
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>buck</em> or <em>buck/coul/cut</em> or <em>buck/coul/long</em> or <em>buck/coul/long/cs</em> or <em>buck/coul/msm</em></li>
+<li>args = list of arguments for a particular style</li>
+</ul>
+<pre class="literal-block">
+<em>buck</em> args = cutoff
     cutoff = global cutoff for Buckingham interactions (distance units)
-  <I>buck/coul/cut</I> args = cutoff (cutoff2)
+  <em>buck/coul/cut</em> args = cutoff (cutoff2)
     cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <I>buck/coul/long</I> or <I>buck/coul/long/cs</I> args = cutoff (cutoff2)
+  <em>buck/coul/long</em> or <em>buck/coul/long/cs</em> args = cutoff (cutoff2)
     cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <I>buck/coul/msm</I> args = cutoff (cutoff2)
+  <em>buck/coul/msm</em> args = cutoff (cutoff2)
     cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units) 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style buck 2.5
+    cutoff2 = global cutoff for Coulombic (optional) (distance units)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style buck 2.5
 pair_coeff * * 100.0 1.5 200.0
-pair_coeff * * 100.0 1.5 200.0 3.0 
-</PRE>
-<PRE>pair_style buck/coul/cut 10.0
+pair_coeff * * 100.0 1.5 200.0 3.0
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style buck/coul/cut 10.0
 pair_style buck/coul/cut 10.0 8.0
 pair_coeff * * 100.0 1.5 200.0
 pair_coeff 1 1 100.0 1.5 200.0 9.0
-pair_coeff 1 1 100.0 1.5 200.0 9.0 8.0 
-</PRE>
-<PRE>pair_style buck/coul/long 10.0
+pair_coeff 1 1 100.0 1.5 200.0 9.0 8.0
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style buck/coul/long 10.0
 pair_style buck/coul/long/cs 10.0
 pair_style buck/coul/long 10.0 8.0
 pair_style buck/coul/long/cs 10.0 8.0
 pair_coeff * * 100.0 1.5 200.0
-pair_coeff 1 1 100.0 1.5 200.0 9.0 
-</PRE>
-<PRE>pair_style buck/coul/msm 10.0
+pair_coeff 1 1 100.0 1.5 200.0 9.0
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style buck/coul/msm 10.0
 pair_style buck/coul/msm 10.0 8.0
 pair_coeff * * 100.0 1.5 200.0
-pair_coeff 1 1 100.0 1.5 200.0 9.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>buck</I> style computes a Buckingham potential (exp/6 instead of
-Lennard-Jones 12/6) given by
-</P>
-<CENTER><IMG SRC = "Eqs/pair_buck.jpg">
-</CENTER>
-<P>where rho is an ionic-pair dependent length parameter, and Rc is the
-cutoff on both terms.
-</P>
-<P>The styles with <I>coul/cut</I> or <I>coul/long</I> or <I>coul/msm</I> add a
-Coulombic term as described for the <A HREF = "pair_lj.html">lj/cut</A> pair styles.
-For <I>buck/coul/long</I> and <I>buc/coul/msm</I>, an additional damping factor
+pair_coeff 1 1 100.0 1.5 200.0 9.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>buck</em> style computes a Buckingham potential (exp/6 instead of
+Lennard-Jones 12/6) given by</p>
+<img alt="_images/pair_buck.jpg" class="align-center" src="_images/pair_buck.jpg" />
+<p>where rho is an ionic-pair dependent length parameter, and Rc is the
+cutoff on both terms.</p>
+<p>The styles with <em>coul/cut</em> or <em>coul/long</em> or <em>coul/msm</em> add a
+Coulombic term as described for the <a class="reference internal" href="pair_lj.html"><em>lj/cut</em></a> pair styles.
+For <em>buck/coul/long</em> and <em>buc/coul/msm</em>, an additional damping factor
 is applied to the Coulombic term so it can be used in conjunction with
-the <A HREF = "kspace_style.html">kspace_style</A> command and its <I>ewald</I> or <I>pppm</I>
-or <I>msm</I> option.  The Coulombic cutoff specified for this style means
+the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command and its <em>ewald</em> or <em>pppm</em>
+or <em>msm</em> option.  The Coulombic cutoff specified for this style means
 that pairwise interactions within this distance are computed directly;
-interactions outside that distance are computed in reciprocal space.
-</P>
-<P>If one cutoff is specified for the <I>born/coul/cut</I> and
-<I>born/coul/long</I> and <I>born/coul/msm</I> styles, it is used for both the
+interactions outside that distance are computed in reciprocal space.</p>
+<p>If one cutoff is specified for the <em>born/coul/cut</em> and
+<em>born/coul/long</em> and <em>born/coul/msm</em> styles, it is used for both the
 A,C and Coulombic terms.  If two cutoffs are specified, the first is
 used as the cutoff for the A,C terms, and the second is the cutoff for
-the Coulombic term.
-</P>
-<P>Style <I>buck/coul/long/cs</I> is identical to <I>buck/coul/long</I> except that
-a term is added for the <A HREF = "Section_howto.html#howto_25">core/shell model</A>
+the Coulombic term.</p>
+<p>Style <em>buck/coul/long/cs</em> is identical to <em>buck/coul/long</em> except that
+a term is added for the <a class="reference internal" href="Section_howto.html#howto-25"><span>core/shell model</span></a>
 to allow charges on core and shell particles to be separated by r =
-0.0.
-</P>
-<P>Note that these potentials are related to the <A HREF = "pair_born.html">Born-Mayer-Huggins
-potential</A>.
-</P>
-<P>IMPORTANT NOTE: For all these pair styles, the terms with A and C are
+0.0.</p>
+<p>Note that these potentials are related to the <a class="reference internal" href="pair_born.html"><em>Born-Mayer-Huggins potential</em></a>.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">For all these pair styles, the terms with A and C are
 always cutoff.  The additional Coulombic term can be cutoff or
 long-range (no cutoff) depending on whether the style name includes
 coul/cut or coul/long or coul/msm.  If you wish the C/r^6 term to be
-long-range (no cutoff), then see the <A HREF = "pair_buck_long.html">pair_style
-buck/long/coul/long</A> command.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+long-range (no cutoff), then see the <a class="reference internal" href="pair_buck_long.html"><em>pair_style buck/long/coul/long</em></a> command.</p>
+</div>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands:
-</P>
-<UL><LI>A (energy units)
-<LI>rho (distance units)
-<LI>C (energy-distance^6 units)
-<LI>cutoff (distance units)
-<LI>cutoff2 (distance units) 
-</UL>
-<P>The second coefficient, rho, must be greater than zero.
-</P>
-<P>The latter 2 coefficients are optional.  If not specified, the global
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands:</p>
+<ul class="simple">
+<li>A (energy units)</li>
+<li>rho (distance units)</li>
+<li>C (energy-distance^6 units)</li>
+<li>cutoff (distance units)</li>
+<li>cutoff2 (distance units)</li>
+</ul>
+<p>The second coefficient, rho, must be greater than zero.</p>
+<p>The latter 2 coefficients are optional.  If not specified, the global
 A,C and Coulombic cutoffs are used.  If only one cutoff is specified,
 it is used as the cutoff for both A,C and Coulombic interactions for
 this type pair.  If both coefficients are specified, they are used as
 the A,C and Coulombic cutoffs for this type pair.  You cannot specify
-2 cutoffs for style <I>buck</I>, since it has no Coulombic terms.
-</P>
-<P>For <I>buck/coul/long</I> only the LJ cutoff can be specified since a
+2 cutoffs for style <em>buck</em>, since it has no Coulombic terms.</p>
+<p>For <em>buck/coul/long</em> only the LJ cutoff can be specified since a
 Coulombic cutoff cannot be specified for an individual I,J type pair.
 All type pairs use the same global Coulombic cutoff specified in the
-pair_style command.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+pair_style command.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>These pair styles do not support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.
-</P>
-<P>These styles support the <A HREF = "pair_modify.html">pair_modify</A> shift option
-for the energy of the exp() and 1/r^6 portion of the pair interaction.
-</P>
-<P>The <I>buck/coul/long</I> pair style supports the
-<A HREF = "pair_modify.html">pair_modify</A> table option to tabulate the
-short-range portion of the long-range Coulombic interaction.
-</P>
-<P>These styles support the pair_modify tail option for adding long-range
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>These pair styles do not support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.</p>
+<p>These styles support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option
+for the energy of the exp() and 1/r^6 portion of the pair interaction.</p>
+<p>The <em>buck/coul/long</em> pair style supports the
+<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option to tabulate the
+short-range portion of the long-range Coulombic interaction.</p>
+<p>These styles support the pair_modify tail option for adding long-range
 tail corrections to energy and pressure for the A,C terms in the
-pair interaction.
-</P>
-<P>These styles write their information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-</P>
-<P>These styles can only be used via the <I>pair</I> keyword of the <A HREF = "run_style.html">run_style
-respa</A> command.  They do not support the <I>inner</I>,
-<I>middle</I>, <I>outer</I> keywords.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>The <I>buck/coul/long</I> style is part of the KSPACE package.  The
-<I>buck/coul/long/cs</I> style is part of the CORESHELL package.  They are
+pair interaction.</p>
+<p>These styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.</p>
+<p>These styles can only be used via the <em>pair</em> keyword of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not support the <em>inner</em>,
+<em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>The <em>buck/coul/long</em> style is part of the KSPACE package.  The
+<em>buck/coul/long/cs</em> style is part of the CORESHELL package.  They are
 only enabled if LAMMPS was built with that package (which it is by
-default).  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
-for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_born.html">pair_style born</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
+for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_born.html"><em>pair_style born</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
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+++ b/doc/pair_buck_long.html
@@ -1,182 +1,338 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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-
-
-<HR>
-
-<H3>pair_style buck/long/coul/long command 
-</H3>
-<H3>pair_style buck/long/coul/long/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style buck/long/coul/long flag_buck flag_coul cutoff (cutoff2) 
-</PRE>
-<UL><LI>flag_buck = <I>long</I> or <I>cut</I> 
-
-<PRE>  <I>long</I> = use Kspace long-range summation for the dispersion term 1/r^6
-  <I>cut</I> = use a cutoff 
-</PRE>
-<LI>flag_coul = <I>long</I> or <I>off</I> 
-
-<PRE>  <I>long</I> = use Kspace long-range summation for the Coulombic term 1/r
-  <I>off</I> = omit the Coulombic term 
-</PRE>
-<LI>cutoff = global cutoff for Buckingham (and Coulombic if only 1 cutoff) (distance units) 
-
-<LI>cutoff2 = global cutoff for Coulombic (optional) (distance units) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style buck/long/coul/long cut off 2.5
+      
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+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-buck-long-coul-long-command">
+<span id="index-0"></span><h1>pair_style buck/long/coul/long command<a class="headerlink" href="#pair-style-buck-long-coul-long-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-buck-long-coul-long-omp-command">
+<h1>pair_style buck/long/coul/long/omp command<a class="headerlink" href="#pair-style-buck-long-coul-long-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style buck/long/coul/long flag_buck flag_coul cutoff (cutoff2)
+</pre></div>
+</div>
+<ul class="simple">
+<li>flag_buck = <em>long</em> or <em>cut</em></li>
+</ul>
+<pre class="literal-block">
+<em>long</em> = use Kspace long-range summation for the dispersion term 1/r^6
+  <em>cut</em> = use a cutoff
+</pre>
+<ul class="simple">
+<li>flag_coul = <em>long</em> or <em>off</em></li>
+</ul>
+<pre class="literal-block">
+<em>long</em> = use Kspace long-range summation for the Coulombic term 1/r
+  <em>off</em> = omit the Coulombic term
+</pre>
+<ul class="simple">
+<li>cutoff = global cutoff for Buckingham (and Coulombic if only 1 cutoff) (distance units)</li>
+<li>cutoff2 = global cutoff for Coulombic (optional) (distance units)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style buck/long/coul/long cut off 2.5
 pair_style buck/long/coul/long cut long 2.5 4.0
 pair_style buck/long/coul/long long long 4.0
 pair_coeff * * 1 1
-pair_coeff 1 1 1 3 4 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>buck/long/coul/long</I> style computes a Buckingham potential (exp/6
-instead of Lennard-Jones 12/6) and Coulombic potential, given by
-</P>
-<CENTER><IMG SRC = "Eqs/pair_buck.jpg">
-</CENTER>
-<CENTER><IMG SRC = "Eqs/pair_coulomb.jpg">
-</CENTER>
-<P>Rc is the cutoff.  If one cutoff is specified in the pair_style
+pair_coeff 1 1 1 3 4
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>buck/long/coul/long</em> style computes a Buckingham potential (exp/6
+instead of Lennard-Jones 12/6) and Coulombic potential, given by</p>
+<img alt="_images/pair_buck.jpg" class="align-center" src="_images/pair_buck.jpg" />
+<img alt="_images/pair_coulomb.jpg" class="align-center" src="_images/pair_coulomb.jpg" />
+<p>Rc is the cutoff.  If one cutoff is specified in the pair_style
 command, it is used for both the Buckingham and Coulombic terms.  If
 two cutoffs are specified, they are used as cutoffs for the Buckingham
-and Coulombic terms respectively.
-</P>
-<P>The purpose of this pair style is to capture long-range interactions
+and Coulombic terms respectively.</p>
+<p>The purpose of this pair style is to capture long-range interactions
 resulting from both attractive 1/r^6 Buckingham and Coulombic 1/r
-interactions.  This is done by use of the <I>flag_buck</I> and <I>flag_coul</I>
-settings.  The "<A HREF = "#Ismail">Ismail</A> paper has more details on when it is
+interactions.  This is done by use of the <em>flag_buck</em> and <em>flag_coul</em>
+settings.  The &#8220;<a class="reference internal" href="#ismail"><span>Ismail</span></a> paper has more details on when it is
 appropriate to include long-range 1/r^6 interactions, using this
-potential.
-</P>
-<P>If <I>flag_buck</I> is set to <I>long</I>, no cutoff is used on the Buckingham
+potential.</p>
+<p>If <em>flag_buck</em> is set to <em>long</em>, no cutoff is used on the Buckingham
 1/r^6 dispersion term.  The long-range portion can be calculated by
-using the <A HREF = "kspace_style.html">kspace_style ewald/disp or pppm/disp</A>
+using the <a class="reference internal" href="kspace_style.html"><em>kspace_style ewald/disp or pppm/disp</em></a>
 commands.  The specified Buckingham cutoff then determines which
 portion of the Buckingham interactions are computed directly by the
 pair potential versus which part is computed in reciprocal space via
-the Kspace style.  If <I>flag_buck</I> is set to <I>cut</I>, the Buckingham
-interactions are simply cutoff, as with <A HREF = "pair_buck.html">pair_style
-buck</A>.
-</P>
-<P>If <I>flag_coul</I> is set to <I>long</I>, no cutoff is used on the Coulombic
+the Kspace style.  If <em>flag_buck</em> is set to <em>cut</em>, the Buckingham
+interactions are simply cutoff, as with <a class="reference internal" href="pair_buck.html"><em>pair_style buck</em></a>.</p>
+<p>If <em>flag_coul</em> is set to <em>long</em>, no cutoff is used on the Coulombic
 interactions.  The long-range portion can calculated by using any of
-several <A HREF = "kspace_style.html">kspace_style</A> command options such as
-<I>pppm</I> or <I>ewald</I>.  Note that if <I>flag_buck</I> is also set to long, then
-the <I>ewald/disp</I> or <I>pppm/disp</I> Kspace style needs to be used to
+several <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command options such as
+<em>pppm</em> or <em>ewald</em>.  Note that if <em>flag_buck</em> is also set to long, then
+the <em>ewald/disp</em> or <em>pppm/disp</em> Kspace style needs to be used to
 perform the long-range calculations for both the Buckingham and
-Coulombic interactions.  If <I>flag_coul</I> is set to <I>off</I>, Coulombic
-interactions are not computed.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+Coulombic interactions.  If <em>flag_coul</em> is set to <em>off</em>, Coulombic
+interactions are not computed.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands:
-</P>
-<UL><LI>A (energy units)
-<LI>rho (distance units)
-<LI>C (energy-distance^6 units)
-<LI>cutoff (distance units)
-<LI>cutoff2 (distance units) 
-</UL>
-<P>The second coefficient, rho, must be greater than zero.
-</P>
-<P>The latter 2 coefficients are optional.  If not specified, the global
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands:</p>
+<ul class="simple">
+<li>A (energy units)</li>
+<li>rho (distance units)</li>
+<li>C (energy-distance^6 units)</li>
+<li>cutoff (distance units)</li>
+<li>cutoff2 (distance units)</li>
+</ul>
+<p>The second coefficient, rho, must be greater than zero.</p>
+<p>The latter 2 coefficients are optional.  If not specified, the global
 Buckingham and Coulombic cutoffs specified in the pair_style command
 are used.  If only one cutoff is specified, it is used as the cutoff
 for both Buckingham and Coulombic interactions for this type pair.  If
 both coefficients are specified, they are used as the Buckingham and
 Coulombic cutoffs for this type pair.  Note that if you are using
-<I>flag_buck</I> set to <I>long</I>, you cannot specify a Buckingham cutoff for
+<em>flag_buck</em> set to <em>long</em>, you cannot specify a Buckingham cutoff for
 an atom type pair, since only one global Buckingham cutoff is allowed.
-Similarly, if you are using <I>flag_coul</I> set to <I>long</I>, you cannot
+Similarly, if you are using <em>flag_coul</em> set to <em>long</em>, you cannot
 specify a Coulombic cutoff for an atom type pair, since only one
-global Coulombic cutoff is allowed.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+global Coulombic cutoff is allowed.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>This pair styles does not support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.
-</P>
-<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> shift
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>This pair styles does not support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.</p>
+<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
 option for the energy of the exp() and 1/r^6 portion of the pair
-interaction, assuming <I>flag_buck</I> is <I>cut</I>.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+interaction, assuming <em>flag_buck</em> is <em>cut</em>.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 shift option for the energy of the Buckingham portion of the pair
-interaction.
-</P>
-<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> table and
+interaction.</p>
+<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table and
 table/disp options since they can tabulate the short-range portion of
-the long-range Coulombic and dispersion interactions.
-</P>
-<P>This pair style write its information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-</P>
-<P>This pair style supports the use of the <I>inner</I>, <I>middle</I>, and <I>outer</I>
-keywords of the <A HREF = "run_style.html">run_style respa</A> command, meaning the
+the long-range Coulombic and dispersion interactions.</p>
+<p>This pair style write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.</p>
+<p>This pair style supports the use of the <em>inner</em>, <em>middle</em>, and <em>outer</em>
+keywords of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command, meaning the
 pairwise forces can be partitioned by distance at different levels of
-the rRESPA hierarchy.  See the <A HREF = "run_style.html">run_style</A> command for
-details.
-</P>
-<HR>
+the rRESPA hierarchy.  See the <a class="reference internal" href="run_style.html"><em>run_style</em></a> command for
+details.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This style is part of the KSPACE package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.  Note that
+the KSPACE package is installed by default.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="ismail"><strong>(Ismail)</strong> Ismail, Tsige, In &#8216;t Veld, Grest, Molecular Physics
+(accepted) (2007).</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This style is part of the KSPACE package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.  Note that
-the KSPACE package is installed by default.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
 
-<A NAME = "Ismail"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Ismail)</B> Ismail, Tsige, In 't Veld, Grest, Molecular Physics
-(accepted) (2007).
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+++ b/doc/pair_charmm.html
@@ -1,219 +1,391 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>pair_style lj/charmm/coul/charmm command 
-</H3>
-<H3>pair_style lj/charmm/coul/charmm/cuda command 
-</H3>
-<H3>pair_style lj/charmm/coul/charmm/omp command 
-</H3>
-<H3>pair_style lj/charmm/coul/charmm/implicit command 
-</H3>
-<H3>pair_style lj/charmm/coul/charmm/implicit/cuda command 
-</H3>
-<H3>pair_style lj/charmm/coul/charmm/implicit/omp command 
-</H3>
-<H3>pair_style lj/charmm/coul/long command 
-</H3>
-<H3>pair_style lj/charmm/coul/long/cuda command 
-</H3>
-<H3>pair_style lj/charmm/coul/long/gpu command 
-</H3>
-<H3>pair_style lj/charmm/coul/long/intel command 
-</H3>
-<H3>pair_style lj/charmm/coul/long/opt command 
-</H3>
-<H3>pair_style lj/charmm/coul/long/omp command 
-</H3>
-<H3>pair_style lj/charmm/coul/msm command 
-</H3>
-<H3>pair_style lj/charmm/coul/msm/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style style args 
-</PRE>
-<UL><LI>style = <I>lj/charmm/coul/charmm</I> or <I>lj/charmm/coul/charmm/implicit</I> or <I>lj/charmm/coul/long</I> or <I>lj/charmm/coul/msm</I>
-<LI>args = list of arguments for a particular style 
-</UL>
-<PRE>  <I>lj/charmm/coul/charmm</I> args = inner outer (inner2) (outer2)
+      
+      <div class="wy-nav-content">
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+    <li>pair_style lj/charmm/coul/charmm command</li>
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+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-lj-charmm-coul-charmm-command">
+<span id="index-0"></span><h1>pair_style lj/charmm/coul/charmm command<a class="headerlink" href="#pair-style-lj-charmm-coul-charmm-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-charmm-coul-charmm-cuda-command">
+<h1>pair_style lj/charmm/coul/charmm/cuda command<a class="headerlink" href="#pair-style-lj-charmm-coul-charmm-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-charmm-coul-charmm-omp-command">
+<h1>pair_style lj/charmm/coul/charmm/omp command<a class="headerlink" href="#pair-style-lj-charmm-coul-charmm-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-charmm-coul-charmm-implicit-command">
+<h1>pair_style lj/charmm/coul/charmm/implicit command<a class="headerlink" href="#pair-style-lj-charmm-coul-charmm-implicit-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-charmm-coul-charmm-implicit-cuda-command">
+<h1>pair_style lj/charmm/coul/charmm/implicit/cuda command<a class="headerlink" href="#pair-style-lj-charmm-coul-charmm-implicit-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-charmm-coul-charmm-implicit-omp-command">
+<h1>pair_style lj/charmm/coul/charmm/implicit/omp command<a class="headerlink" href="#pair-style-lj-charmm-coul-charmm-implicit-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-charmm-coul-long-command">
+<h1>pair_style lj/charmm/coul/long command<a class="headerlink" href="#pair-style-lj-charmm-coul-long-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-charmm-coul-long-cuda-command">
+<h1>pair_style lj/charmm/coul/long/cuda command<a class="headerlink" href="#pair-style-lj-charmm-coul-long-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-charmm-coul-long-gpu-command">
+<h1>pair_style lj/charmm/coul/long/gpu command<a class="headerlink" href="#pair-style-lj-charmm-coul-long-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-charmm-coul-long-intel-command">
+<h1>pair_style lj/charmm/coul/long/intel command<a class="headerlink" href="#pair-style-lj-charmm-coul-long-intel-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-charmm-coul-long-opt-command">
+<h1>pair_style lj/charmm/coul/long/opt command<a class="headerlink" href="#pair-style-lj-charmm-coul-long-opt-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-charmm-coul-long-omp-command">
+<h1>pair_style lj/charmm/coul/long/omp command<a class="headerlink" href="#pair-style-lj-charmm-coul-long-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-charmm-coul-msm-command">
+<h1>pair_style lj/charmm/coul/msm command<a class="headerlink" href="#pair-style-lj-charmm-coul-msm-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-charmm-coul-msm-omp-command">
+<h1>pair_style lj/charmm/coul/msm/omp command<a class="headerlink" href="#pair-style-lj-charmm-coul-msm-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style style args
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>lj/charmm/coul/charmm</em> or <em>lj/charmm/coul/charmm/implicit</em> or <em>lj/charmm/coul/long</em> or <em>lj/charmm/coul/msm</em></li>
+<li>args = list of arguments for a particular style</li>
+</ul>
+<pre class="literal-block">
+<em>lj/charmm/coul/charmm</em> args = inner outer (inner2) (outer2)
     inner, outer = global switching cutoffs for Lennard Jones (and Coulombic if only 2 args)
     inner2, outer2 = global switching cutoffs for Coulombic (optional)
-  <I>lj/charmm/coul/charmm/implicit</I> args = inner outer (inner2) (outer2)
+  <em>lj/charmm/coul/charmm/implicit</em> args = inner outer (inner2) (outer2)
     inner, outer = global switching cutoffs for LJ (and Coulombic if only 2 args)
     inner2, outer2 = global switching cutoffs for Coulombic (optional)
-  <I>lj/charmm/coul/long</I> args = inner outer (cutoff)
+  <em>lj/charmm/coul/long</em> args = inner outer (cutoff)
     inner, outer = global switching cutoffs for LJ (and Coulombic if only 2 args)
     cutoff = global cutoff for Coulombic (optional, outer is Coulombic cutoff if only 2 args)
-  <I>lj/charmm/coul/msm</I> args = inner outer (cutoff)
+  <em>lj/charmm/coul/msm</em> args = inner outer (cutoff)
     inner, outer = global switching cutoffs for LJ (and Coulombic if only 2 args)
-    cutoff = global cutoff for Coulombic (optional, outer is Coulombic cutoff if only 2 args) 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style lj/charmm/coul/charmm 8.0 10.0
+    cutoff = global cutoff for Coulombic (optional, outer is Coulombic cutoff if only 2 args)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/charmm/coul/charmm 8.0 10.0
 pair_style lj/charmm/coul/charmm 8.0 10.0 7.0 9.0
 pair_coeff * * 100.0 2.0
-pair_coeff 1 1 100.0 2.0 150.0 3.5 
-</PRE>
-<PRE>pair_style lj/charmm/coul/charmm/implicit 8.0 10.0
+pair_coeff 1 1 100.0 2.0 150.0 3.5
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/charmm/coul/charmm/implicit 8.0 10.0
 pair_style lj/charmm/coul/charmm/implicit 8.0 10.0 7.0 9.0
 pair_coeff * * 100.0 2.0
-pair_coeff 1 1 100.0 2.0 150.0 3.5 
-</PRE>
-<PRE>pair_style lj/charmm/coul/long 8.0 10.0
+pair_coeff 1 1 100.0 2.0 150.0 3.5
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/charmm/coul/long 8.0 10.0
 pair_style lj/charmm/coul/long 8.0 10.0 9.0
 pair_coeff * * 100.0 2.0
-pair_coeff 1 1 100.0 2.0 150.0 3.5 
-</PRE>
-<PRE>pair_style lj/charmm/coul/msm 8.0 10.0
+pair_coeff 1 1 100.0 2.0 150.0 3.5
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/charmm/coul/msm 8.0 10.0
 pair_style lj/charmm/coul/msm 8.0 10.0 9.0
 pair_coeff * * 100.0 2.0
-pair_coeff 1 1 100.0 2.0 150.0 3.5 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>lj/charmm</I> styles compute LJ and Coulombic interactions with an
+pair_coeff 1 1 100.0 2.0 150.0 3.5
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>lj/charmm</em> styles compute LJ and Coulombic interactions with an
 additional switching function S(r) that ramps the energy and force
 smoothly to zero between an inner and outer cutoff.  It is a widely
-used potential in the <A HREF = "http://www.scripps.edu/brooks">CHARMM</A> MD code.
-See <A HREF = "#MacKerell">(MacKerell)</A> for a description of the CHARMM force
-field.
-</P>
-<CENTER><IMG SRC = "Eqs/pair_charmm.jpg">
-</CENTER>
-<P>Both the LJ and Coulombic terms require an inner and outer cutoff.
+used potential in the <a class="reference external" href="http://www.scripps.edu/brooks">CHARMM</a> MD code.
+See <a class="reference internal" href="special_bonds.html#mackerell"><span>(MacKerell)</span></a> for a description of the CHARMM force
+field.</p>
+<img alt="_images/pair_charmm.jpg" class="align-center" src="_images/pair_charmm.jpg" />
+<p>Both the LJ and Coulombic terms require an inner and outer cutoff.
 They can be the same for both formulas or different depending on
 whether 2 or 4 arguments are used in the pair_style command.  In each
 case, the inner cutoff distance must be less than the outer cutoff.
 It it typical to make the difference between the 2 cutoffs about 1.0
-Angstrom.
-</P>
-<P>Style <I>lj/charmm/coul/charmm/implicit</I> computes the same formulas as
-style <I>lj/charmm/coul/charmm</I> except that an additional 1/r term is
+Angstrom.</p>
+<p>Style <em>lj/charmm/coul/charmm/implicit</em> computes the same formulas as
+style <em>lj/charmm/coul/charmm</em> except that an additional 1/r term is
 included in the Coulombic formula.  The Coulombic energy thus varies
 as 1/r^2.  This is effectively a distance-dependent dielectric term
 which is a simple model for an implicit solvent with additional
 screening.  It is designed for use in a simulation of an unsolvated
-biomolecule (no explicit water molecules).
-</P>
-<P>Styles <I>lj/charmm/coul/long</I> and <I>lj/charmm/coul/msm</I> compute the same
-formulas as style <I>lj/charmm/coul/charmm</I> except that an additional
+biomolecule (no explicit water molecules).</p>
+<p>Styles <em>lj/charmm/coul/long</em> and <em>lj/charmm/coul/msm</em> compute the same
+formulas as style <em>lj/charmm/coul/charmm</em> except that an additional
 damping factor is applied to the Coulombic term, as described for the
-<A HREF = "pair_lj.html">lj/cut</A> pair styles.  Only one Coulombic cutoff is
-specified for <I>lj/charmm/coul/long</I> and <I>lj/charmm/coul/msm</I>; if only
+<a class="reference internal" href="pair_lj.html"><em>lj/cut</em></a> pair styles.  Only one Coulombic cutoff is
+specified for <em>lj/charmm/coul/long</em> and <em>lj/charmm/coul/msm</em>; if only
 2 arguments are used in the pair_style command, then the outer LJ
-cutoff is used as the single Coulombic cutoff.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+cutoff is used as the single Coulombic cutoff.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands, or by mixing as described below:
-</P>
-<UL><LI>epsilon (energy units)
-<LI>sigma (distance units)
-<LI>epsilon_14 (energy units)
-<LI>sigma_14 (distance units) 
-</UL>
-<P>Note that sigma is defined in the LJ formula as the zero-crossing
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands, or by mixing as described below:</p>
+<ul class="simple">
+<li>epsilon (energy units)</li>
+<li>sigma (distance units)</li>
+<li>epsilon_14 (energy units)</li>
+<li>sigma_14 (distance units)</li>
+</ul>
+<p>Note that sigma is defined in the LJ formula as the zero-crossing
 distance for the potential, not as the energy minimum at 2^(1/6)
-sigma.
-</P>
-<P>The latter 2 coefficients are optional.  If they are specified, they
+sigma.</p>
+<p>The latter 2 coefficients are optional.  If they are specified, they
 are used in the LJ formula between 2 atoms of these types which are
 also first and fourth atoms in any dihedral.  No cutoffs are specified
 because this CHARMM force field does not allow varying cutoffs for
 individual atom pairs; all pairs use the global cutoff(s) specified in
-the pair_style command.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+the pair_style command.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the epsilon, sigma, epsilon_14,
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the epsilon, sigma, epsilon_14,
 and sigma_14 coefficients for all of the lj/charmm pair styles can be
-mixed.  The default mix value is <I>arithmetic</I> to coincide with the
-usual settings for the CHARMM force field.  See the "pair_modify"
-command for details.
-</P>
-<P>None of the lj/charmm pair styles support the
-<A HREF = "pair_modify.html">pair_modify</A> shift option, since the Lennard-Jones
-portion of the pair interaction is smoothed to 0.0 at the cutoff.
-</P>
-<P>The <I>lj/charmm/coul/long</I> style supports the
-<A HREF = "pair_modify.html">pair_modify</A> table option since it can tabulate the
-short-range portion of the long-range Coulombic interaction.
-</P>
-<P>None of the lj/charmm pair styles support the
-<A HREF = "pair_modify.html">pair_modify</A> tail option for adding long-range tail
+mixed.  The default mix value is <em>arithmetic</em> to coincide with the
+usual settings for the CHARMM force field.  See the &#8220;pair_modify&#8221;
+command for details.</p>
+<p>None of the lj/charmm pair styles support the
+<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option, since the Lennard-Jones
+portion of the pair interaction is smoothed to 0.0 at the cutoff.</p>
+<p>The <em>lj/charmm/coul/long</em> style supports the
+<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option since it can tabulate the
+short-range portion of the long-range Coulombic interaction.</p>
+<p>None of the lj/charmm pair styles support the
+<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> tail option for adding long-range tail
 corrections to energy and pressure, since the Lennard-Jones portion of
-the pair interaction is smoothed to 0.0 at the cutoff.
-</P>
-<P>All of the lj/charmm pair styles write their information to <A HREF = "restart.html">binary
-restart files</A>, so pair_style and pair_coeff commands do
-not need to be specified in an input script that reads a restart file.
-</P>
-<P>The lj/charmm/coul/long pair style supports the use of the <I>inner</I>,
-<I>middle</I>, and <I>outer</I> keywords of the <A HREF = "run_style.html">run_style respa</A>
+the pair interaction is smoothed to 0.0 at the cutoff.</p>
+<p>All of the lj/charmm pair styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do
+not need to be specified in an input script that reads a restart file.</p>
+<p>The lj/charmm/coul/long pair style supports the use of the <em>inner</em>,
+<em>middle</em>, and <em>outer</em> keywords of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a>
 command, meaning the pairwise forces can be partitioned by distance at
 different levels of the rRESPA hierarchy.  The other styles only
-support the <I>pair</I> keyword of run_style respa.  See the
-<A HREF = "run_style.html">run_style</A> command for details.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>The <I>lj/charmm/coul/charmm</I> and <I>lj/charmm/coul/charmm/implicit</I>
-styles are part of the MOLECULE package.  The <I>lj/charmm/coul/long</I>
+support the <em>pair</em> keyword of run_style respa.  See the
+<a class="reference internal" href="run_style.html"><em>run_style</em></a> command for details.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>The <em>lj/charmm/coul/charmm</em> and <em>lj/charmm/coul/charmm/implicit</em>
+styles are part of the MOLECULE package.  The <em>lj/charmm/coul/long</em>
 style is part of the KSPACE package.  They are only enabled if LAMMPS
-was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.  Note that
-the MOLECULE and KSPACE packages are installed by default.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.  Note that
+the MOLECULE and KSPACE packages are installed by default.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="mackerell"><strong>(MacKerell)</strong> MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field,
+Fischer, Gao, Guo, Ha, et al, J Phys Chem, 102, 3586 (1998).</p>
+</div>
+</div>
 
-<A NAME = "MacKerell"></A>
 
-<P><B>(MacKerell)</B> MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field,
-Fischer, Gao, Guo, Ha, et al, J Phys Chem, 102, 3586 (1998).
-</P>
-</HTML>
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+          </div>
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diff --git a/doc/pair_class2.html b/doc/pair_class2.html
index 58c66b927c..878fac51ca 100644
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+++ b/doc/pair_class2.html
@@ -1,193 +1,362 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>pair_style lj/class2 command 
-</H3>
-<H3>pair_style lj/class2/cuda command 
-</H3>
-<H3>pair_style lj/class2/gpu command 
-</H3>
-<H3>pair_style lj/class2/kk command 
-</H3>
-<H3>pair_style lj/class2/omp command 
-</H3>
-<H3>pair_style lj/class2/coul/cut command 
-</H3>
-<H3>pair_style lj/class2/coul/cut/cuda command 
-</H3>
-<H3>pair_style lj/class2/coul/cut/kk command 
-</H3>
-<H3>pair_style lj/class2/coul/cut/omp command 
-</H3>
-<H3>pair_style lj/class2/coul/long command 
-</H3>
-<H3>pair_style lj/class2/coul/long/cuda command 
-</H3>
-<H3>pair_style lj/class2/coul/long/gpu command 
-</H3>
-<H3>pair_style lj/class2/coul/long/kk command 
-</H3>
-<H3>pair_style lj/class2/coul/long/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style style args 
-</PRE>
-<UL><LI>style = <I>lj/class2</I> or <I>lj/class2/coul/cut</I> or <I>lj/class2/coul/long</I>
-<LI>args = list of arguments for a particular style 
-</UL>
-<PRE>  <I>lj/class2</I> args = cutoff
+      
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+      
+    <li>pair_style lj/class2 command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-lj-class2-command">
+<span id="index-0"></span><h1>pair_style lj/class2 command<a class="headerlink" href="#pair-style-lj-class2-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-class2-cuda-command">
+<h1>pair_style lj/class2/cuda command<a class="headerlink" href="#pair-style-lj-class2-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-class2-gpu-command">
+<h1>pair_style lj/class2/gpu command<a class="headerlink" href="#pair-style-lj-class2-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-class2-kk-command">
+<h1>pair_style lj/class2/kk command<a class="headerlink" href="#pair-style-lj-class2-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-class2-omp-command">
+<h1>pair_style lj/class2/omp command<a class="headerlink" href="#pair-style-lj-class2-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-class2-coul-cut-command">
+<h1>pair_style lj/class2/coul/cut command<a class="headerlink" href="#pair-style-lj-class2-coul-cut-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-class2-coul-cut-cuda-command">
+<h1>pair_style lj/class2/coul/cut/cuda command<a class="headerlink" href="#pair-style-lj-class2-coul-cut-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-class2-coul-cut-kk-command">
+<h1>pair_style lj/class2/coul/cut/kk command<a class="headerlink" href="#pair-style-lj-class2-coul-cut-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-class2-coul-cut-omp-command">
+<h1>pair_style lj/class2/coul/cut/omp command<a class="headerlink" href="#pair-style-lj-class2-coul-cut-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-class2-coul-long-command">
+<h1>pair_style lj/class2/coul/long command<a class="headerlink" href="#pair-style-lj-class2-coul-long-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-class2-coul-long-cuda-command">
+<h1>pair_style lj/class2/coul/long/cuda command<a class="headerlink" href="#pair-style-lj-class2-coul-long-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-class2-coul-long-gpu-command">
+<h1>pair_style lj/class2/coul/long/gpu command<a class="headerlink" href="#pair-style-lj-class2-coul-long-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-class2-coul-long-kk-command">
+<h1>pair_style lj/class2/coul/long/kk command<a class="headerlink" href="#pair-style-lj-class2-coul-long-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-class2-coul-long-omp-command">
+<h1>pair_style lj/class2/coul/long/omp command<a class="headerlink" href="#pair-style-lj-class2-coul-long-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style style args
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>lj/class2</em> or <em>lj/class2/coul/cut</em> or <em>lj/class2/coul/long</em></li>
+<li>args = list of arguments for a particular style</li>
+</ul>
+<pre class="literal-block">
+<em>lj/class2</em> args = cutoff
     cutoff = global cutoff for class 2 interactions (distance units)
-  <I>lj/class2/coul/cut</I> args = cutoff (cutoff2)
+  <em>lj/class2/coul/cut</em> args = cutoff (cutoff2)
     cutoff = global cutoff for class 2 (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <I>lj/class2/coul/long</I> args = cutoff (cutoff2)
+  <em>lj/class2/coul/long</em> args = cutoff (cutoff2)
     cutoff = global cutoff for class 2 (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units) 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style lj/class2 10.0
+    cutoff2 = global cutoff for Coulombic (optional) (distance units)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/class2 10.0
 pair_coeff * * 100.0 2.5
-pair_coeff 1 2* 100.0 2.5 9.0 
-</PRE>
-<PRE>pair_style lj/class2/coul/cut 10.0
+pair_coeff 1 2* 100.0 2.5 9.0
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/class2/coul/cut 10.0
 pair_style lj/class2/coul/cut 10.0 8.0
 pair_coeff * * 100.0 3.0
 pair_coeff 1 1 100.0 3.5 9.0
-pair_coeff 1 1 100.0 3.5 9.0 9.0 
-</PRE>
-<PRE>pair_style lj/class2/coul/long 10.0
+pair_coeff 1 1 100.0 3.5 9.0 9.0
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/class2/coul/long 10.0
 pair_style lj/class2/coul/long 10.0 8.0
 pair_coeff * * 100.0 3.0
-pair_coeff 1 1 100.0 3.5 9.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>lj/class2</I> styles compute a 6/9 Lennard-Jones potential given by
-</P>
-<CENTER><IMG SRC = "Eqs/pair_class2.jpg">
-</CENTER>
-<P>Rc is the cutoff.
-</P>
-<P>The <I>lj/class2/coul/cut</I> and <I>lj/class2/coul/long</I> styles add a
-Coulombic term as described for the <A HREF = "pair_lj.html">lj/cut</A> pair styles.
-</P>
-<P>See <A HREF = "#Sun">(Sun)</A> for a description of the COMPASS class2 force field.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+pair_coeff 1 1 100.0 3.5 9.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>lj/class2</em> styles compute a 6/9 Lennard-Jones potential given by</p>
+<img alt="_images/pair_class2.jpg" class="align-center" src="_images/pair_class2.jpg" />
+<p>Rc is the cutoff.</p>
+<p>The <em>lj/class2/coul/cut</em> and <em>lj/class2/coul/long</em> styles add a
+Coulombic term as described for the <a class="reference internal" href="pair_lj.html"><em>lj/cut</em></a> pair styles.</p>
+<p>See <a class="reference internal" href="pair_modify.html#sun"><span>(Sun)</span></a> for a description of the COMPASS class2 force field.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands, or by mixing as described below:
-</P>
-<UL><LI>epsilon (energy units)
-<LI>sigma (distance units)
-<LI>cutoff1 (distance units)
-<LI>cutoff2 (distance units) 
-</UL>
-<P>The latter 2 coefficients are optional.  If not specified, the global
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands, or by mixing as described below:</p>
+<ul class="simple">
+<li>epsilon (energy units)</li>
+<li>sigma (distance units)</li>
+<li>cutoff1 (distance units)</li>
+<li>cutoff2 (distance units)</li>
+</ul>
+<p>The latter 2 coefficients are optional.  If not specified, the global
 class 2 and Coulombic cutoffs are used.  If only one cutoff is
 specified, it is used as the cutoff for both class 2 and Coulombic
 interactions for this type pair.  If both coefficients are specified,
 they are used as the class 2 and Coulombic cutoffs for this type pair.
-You cannot specify 2 cutoffs for style <I>lj/class2</I>, since it has no
-Coulombic terms.
-</P>
-<P>For <I>lj/class2/coul/long</I> only the class 2 cutoff can be specified
+You cannot specify 2 cutoffs for style <em>lj/class2</em>, since it has no
+Coulombic terms.</p>
+<p>For <em>lj/class2/coul/long</em> only the class 2 cutoff can be specified
 since a Coulombic cutoff cannot be specified for an individual I,J
 type pair.  All type pairs use the same global Coulombic cutoff
-specified in the pair_style command.
-</P>
-<HR>
-
-<P>If the pair_coeff command is not used to define coefficients for a
+specified in the pair_style command.</p>
+<hr class="docutils" />
+<p>If the pair_coeff command is not used to define coefficients for a
 particular I != J type pair, the mixing rule for epsilon and sigma for
-all class2 potentials is to use the <I>sixthpower</I> formulas documented
-by the <A HREF = "pair_modify.html">pair_modify</A> command.  The <A HREF = "pair_modify.html">pair_modify
-mix</A> setting is thus ignored for class2 potentials
+all class2 potentials is to use the <em>sixthpower</em> formulas documented
+by the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> command.  The <a class="reference internal" href="pair_modify.html"><em>pair_modify mix</em></a> setting is thus ignored for class2 potentials
 for epsilon and sigma.  However it is still followed for mixing the
-cutoff distance.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+cutoff distance.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distance for all of the lj/class2 pair styles can be mixed.
-Epsilon and sigma are always mixed with the value <I>sixthpower</I>.  The
+Epsilon and sigma are always mixed with the value <em>sixthpower</em>.  The
 cutoff distance is mixed by whatever option is set by the pair_modify
-command (default = geometric).  See the "pair_modify" command for
-details.
-</P>
-<P>All of the lj/class2 pair styles support the
-<A HREF = "pair_modify.html">pair_modify</A> shift option for the energy of the
-Lennard-Jones portion of the pair interaction.
-</P>
-<P>The <I>lj/class2/coul/long</I> pair style does not support the
-<A HREF = "pair_modify.html">pair_modify</A> table option since a tabulation
-capability has not yet been added to this potential.
-</P>
-<P>All of the lj/class2 pair styles support the
-<A HREF = "pair_modify.html">pair_modify</A> tail option for adding a long-range
+command (default = geometric).  See the &#8220;pair_modify&#8221; command for
+details.</p>
+<p>All of the lj/class2 pair styles support the
+<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option for the energy of the
+Lennard-Jones portion of the pair interaction.</p>
+<p>The <em>lj/class2/coul/long</em> pair style does not support the
+<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option since a tabulation
+capability has not yet been added to this potential.</p>
+<p>All of the lj/class2 pair styles support the
+<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> tail option for adding a long-range
 tail correction to the energy and pressure of the Lennard-Jones
-portion of the pair interaction.
-</P>
-<P>All of the lj/class2 pair styles write their information to <A HREF = "restart.html">binary
-restart files</A>, so pair_style and pair_coeff commands do
-not need to be specified in an input script that reads a restart file.
-</P>
-<P>All of the lj/class2 pair styles can only be used via the <I>pair</I>
-keyword of the <A HREF = "run_style.html">run_style respa</A> command.  They do not
-support the <I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>These styles are part of the CLASS2 package.  They are only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+portion of the pair interaction.</p>
+<p>All of the lj/class2 pair styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do
+not need to be specified in an input script that reads a restart file.</p>
+<p>All of the lj/class2 pair styles can only be used via the <em>pair</em>
+keyword of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not
+support the <em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>These styles are part of the CLASS2 package.  They are only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="sun"><strong>(Sun)</strong> Sun, J Phys Chem B 102, 7338-7364 (1998).</p>
+</div>
+</div>
 
-<A NAME = "Sun"></A>
 
-<P><B>(Sun)</B> Sun, J Phys Chem B 102, 7338-7364 (1998).
-</P>
-</HTML>
+           </div>
+          </div>
+          <footer>
+  
+
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diff --git a/doc/pair_coeff.html b/doc/pair_coeff.html
index fed17fdca0..63f74a0733 100644
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+++ b/doc/pair_coeff.html
@@ -1,95 +1,210 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>pair_coeff command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_coeff I J args 
-</PRE>
-<UL><LI>I,J = atom types (see asterisk form below)
-<LI>args = coefficients for one or more pairs of atom types 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_coeff 1 2 1.0 1.0 2.5
+      
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+            <a href="Section_commands.html#comm">Commands</a>
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+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-coeff-command">
+<span id="index-0"></span><h1>pair_coeff command<a class="headerlink" href="#pair-coeff-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff I J args
+</pre></div>
+</div>
+<ul class="simple">
+<li>I,J = atom types (see asterisk form below)</li>
+<li>args = coefficients for one or more pairs of atom types</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff 1 2 1.0 1.0 2.5
 pair_coeff 2 * 1.0 1.0
 pair_coeff 3* 1*2 1.0 1.0 2.5
 pair_coeff * * 1.0 1.0
 pair_coeff * * nialhjea 1 1 2
 pair_coeff * 3 morse.table ENTRY1
-pair_coeff 1 2 lj/cut 1.0 1.0 2.5 (for pair_style hybrid) 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Specify the pairwise force field coefficients for one or more pairs of
+pair_coeff 1 2 lj/cut 1.0 1.0 2.5 (for pair_style hybrid)
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Specify the pairwise force field coefficients for one or more pairs of
 atom types.  The number and meaning of the coefficients depends on the
 pair style.  Pair coefficients can also be set in the data file read
-by the <A HREF = "read_data.html">read_data</A> command or in a restart file.
-</P>
-<P>I and J can be specified in one of two ways.  Explicit numeric values
-can be used for each, as in the 1st example above.  I <= J is
+by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command or in a restart file.</p>
+<p>I and J can be specified in one of two ways.  Explicit numeric values
+can be used for each, as in the 1st example above.  I &lt;= J is
 required.  LAMMPS sets the coefficients for the symmetric J,I
-interaction to the same values.
-</P>
-<P>A wildcard asterisk can be used in place of or in conjunction with the
+interaction to the same values.</p>
+<p>A wildcard asterisk can be used in place of or in conjunction with the
 I,J arguments to set the coefficients for multiple pairs of atom
-types.  This takes the form "*" or "*n" or "n*" or "m*n".  If N = the
+types.  This takes the form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  If N = the
 number of atom types, then an asterisk with no numeric values means all
 types from 1 to N.  A leading asterisk means all types from 1 to n
 (inclusive).  A trailing asterisk means all types from n to N
 (inclusive).  A middle asterisk means all types from m to n
-(inclusive).  Note that only type pairs with I <= J are considered; if
-asterisks imply type pairs where J < I, they are ignored.
-</P>
-<P>Note that a pair_coeff command can override a previous setting for the
+(inclusive).  Note that only type pairs with I &lt;= J are considered; if
+asterisks imply type pairs where J &lt; I, they are ignored.</p>
+<p>Note that a pair_coeff command can override a previous setting for the
 same I,J pair.  For example, these commands set the coeffs for all I,J
-pairs, then overwrite the coeffs for just the I,J = 2,3 pair:
-</P>
-<PRE>pair_coeff * * 1.0 1.0 2.5
-pair_coeff 2 3 2.0 1.0 1.12 
-</PRE>
-<P>A line in a data file that specifies pair coefficients uses the exact
+pairs, then overwrite the coeffs for just the I,J = 2,3 pair:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * 1.0 1.0 2.5
+pair_coeff 2 3 2.0 1.0 1.12
+</pre></div>
+</div>
+<p>A line in a data file that specifies pair coefficients uses the exact
 same format as the arguments of the pair_coeff command in an input
 script, with the exception of the I,J type arguments.  In each line of
-the "Pair Coeffs" section of a data file, only a single type I is
+the &#8220;Pair Coeffs&#8221; section of a data file, only a single type I is
 specified, which sets the coefficients for type I interacting with
 type I.  This is because the section has exactly N lines, where N =
 the number of atom types.  For this reason, the wild-card asterisk
 should also not be used as part of the I argument.  Thus in a data
 file, the line corresponding to the 1st example above would be listed
-as
-</P>
-<PRE>2 1.0 1.0 2.5 
-</PRE>
-<P>For many potentials, if coefficients for type pairs with I != J are
+as</p>
+<div class="highlight-python"><div class="highlight"><pre>2 1.0 1.0 2.5
+</pre></div>
+</div>
+<p>For many potentials, if coefficients for type pairs with I != J are
 not set explicitly by a pair_coeff command, the values are inferred
 from the I,I and J,J settings by mixing rules; see the
-<A HREF = "pair_modify.html">pair_modify</A> command for a discussion.  Details on
+<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> command for a discussion.  Details on
 this option as it pertains to individual potentials are described on
-the doc page for the potential.
-</P>
-<P>Many pair styles, typically for many-body potentials, use tabulated
+the doc page for the potential.</p>
+<p>Many pair styles, typically for many-body potentials, use tabulated
 potential files as input, when specifying the pair_coeff command.
 Potential files provided with LAMMPS are in the potentials directory
 of the distribution.  For some potentials, such as EAM, other archives
 of suitable files can be found on the Web.  They can be used with
 LAMMPS so long as they are in the format LAMMPS expects, as discussed
-on the individual doc pages.
-</P>
-<P>When a pair_coeff command using a potential file is specified, LAMMPS
+on the individual doc pages.</p>
+<p>When a pair_coeff command using a potential file is specified, LAMMPS
 looks for the potential file in 2 places.  First it looks in the
-location specified.  E.g. if the file is specified as "niu3.eam", it
+location specified.  E.g. if the file is specified as &#8220;niu3.eam&#8221;, it
 is looked for in the current working directory.  If it is specified as
-"../potentials/niu3.eam", then it is looked for in the potentials
+&#8221;../potentials/niu3.eam&#8221;, then it is looked for in the potentials
 directory, assuming it is a sister directory of the current working
 directory.  If the file is not found, it is then looked for in the
 directory specified by the LAMMPS_POTENTIALS environment variable.
@@ -97,54 +212,112 @@ Thus if this is set to the potentials directory in the LAMMPS distro,
 then you can use those files from anywhere on your system, without
 copying them into your working directory.  Environment variables are
 set in different ways for different shells.  Here are example settings
-for
-</P>
-<PRE>csh, tcsh:
-% setenv LAMMPS_POTENTIALS /path/to/lammps/potentials 
-</PRE>
-<PRE>bash:
-% export LAMMPS_POTENTIALS=/path/to/lammps/potentials 
-</PRE>
-<PRE>Windows:
-% set LAMMPS_POTENTIALS="C:\Path to LAMMPS\Potentials 
-</PRE>
-<HR>
-
-<P>The alphabetic list of pair styles defined in LAMMPS is given on the
-<A HREF = "pair_style.html">pair_style</A> doc page.  They are also given in more
-compact form in the pair section of <A HREF = "Section_commands.html#cmd_5">this
-page</A>.
-</P>
-<P>Click on the style to display the formula it computes, arguments
+for</p>
+<div class="highlight-python"><div class="highlight"><pre>csh, tcsh:
+% setenv LAMMPS_POTENTIALS /path/to/lammps/potentials
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>bash:
+% export LAMMPS_POTENTIALS=/path/to/lammps/potentials
+</pre></div>
+</div>
+<pre class="literal-block">
+Windows:
+% set LAMMPS_POTENTIALS=&quot;C:Path to LAMMPSPotentials
+</pre>
+<hr class="docutils" />
+<p>The alphabetic list of pair styles defined in LAMMPS is given on the
+<a class="reference internal" href="pair_style.html"><em>pair_style</em></a> doc page.  They are also given in more
+compact form in the pair section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
+<p>Click on the style to display the formula it computes, arguments
 specified in the pair_style command, and coefficients specified by the
-associated <A HREF = "pair_coeff.html">pair_coeff</A> command.
-</P>
-<P>Note that there are also additional pair styles (not listed on the
-<A HREF = "pair_style.html">pair_style</A> doc page) submitted by users which are
+associated <a class="reference internal" href=""><em>pair_coeff</em></a> command.</p>
+<p>Note that there are also additional pair styles (not listed on the
+<a class="reference internal" href="pair_style.html"><em>pair_style</em></a> doc page) submitted by users which are
 included in the LAMMPS distribution.  The list of these with links to
-the individual styles are given in the pair section of <A HREF = "Section_commands.html#cmd_5">this
-page</A>.
-</P>
-<P>There are also additional accelerated pair styles (not listed on the
-<A HREF = "pair_style.html">pair_style</A> doc page) included in the LAMMPS
+the individual styles are given in the pair section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
+<p>There are also additional accelerated pair styles (not listed on the
+<a class="reference internal" href="pair_style.html"><em>pair_style</em></a> doc page) included in the LAMMPS
 distribution for faster performance on CPUs and GPUs.  The list of
 these with links to the individual styles are given in the pair
-section of <A HREF = "Section_commands.html#cmd_5">this page</A>.
-</P>
-<HR>
+section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command must come after the simulation box is defined by a
+<a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>, or
+<a class="reference internal" href="create_box.html"><em>create_box</em></a> command.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_style.html"><em>pair_style</em></a>, <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>,
+<a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>,
+<a class="reference internal" href="pair_write.html"><em>pair_write</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This command must come after the simulation box is defined by a
-<A HREF = "read_data.html">read_data</A>, <A HREF = "read_restart.html">read_restart</A>, or
-<A HREF = "create_box.html">create_box</A> command.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_style.html">pair_style</A>, <A HREF = "pair_modify.html">pair_modify</A>,
-<A HREF = "read_data.html">read_data</A>, <A HREF = "read_restart.html">read_restart</A>,
-<A HREF = "pair_write.html">pair_write</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
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\ No newline at end of file
diff --git a/doc/pair_colloid.html b/doc/pair_colloid.html
index 3f8f006bac..9de64aedad 100644
--- a/doc/pair_colloid.html
+++ b/doc/pair_colloid.html
@@ -1,117 +1,224 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+  <title>pair_style colloid command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>pair_style colloid command 
-</H3>
-<H3>pair_style colloid/gpu command 
-</H3>
-<H3>pair_style colloid/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style colloid cutoff 
-</PRE>
-<UL><LI>cutoff = global cutoff for colloidal interactions (distance units) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style colloid 10.0
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
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+    <li>pair_style colloid command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-colloid-command">
+<span id="index-0"></span><h1>pair_style colloid command<a class="headerlink" href="#pair-style-colloid-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-colloid-gpu-command">
+<h1>pair_style colloid/gpu command<a class="headerlink" href="#pair-style-colloid-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-colloid-omp-command">
+<h1>pair_style colloid/omp command<a class="headerlink" href="#pair-style-colloid-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style colloid cutoff
+</pre></div>
+</div>
+<ul class="simple">
+<li>cutoff = global cutoff for colloidal interactions (distance units)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style colloid 10.0
 pair_coeff * *  25 1.0 10.0 10.0
 pair_coeff 1 1 144 1.0 0.0 0.0 3.0
 pair_coeff 1 2  75.398 1.0 0.0 10.0 9.0
-pair_coeff 2 2  39.478 1.0 10.0 10.0 25.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>colloid</I> computes pairwise interactions between large colloidal
+pair_coeff 2 2  39.478 1.0 10.0 10.0 25.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>colloid</em> computes pairwise interactions between large colloidal
 particles and small solvent particles using 3 formulas.  A colloidal
-particle has a size > sigma; a solvent particle is the usual
-Lennard-Jones particle of size sigma.
-</P>
-<P>The colloid-colloid interaction energy is given by
-</P>
-<CENTER><IMG SRC = "Eqs/pair_colloid_cc.jpg">
-</CENTER>
-<P>where A_cc is the Hamaker constant, a1 and a2 are the radii of the two
+particle has a size &gt; sigma; a solvent particle is the usual
+Lennard-Jones particle of size sigma.</p>
+<p>The colloid-colloid interaction energy is given by</p>
+<img alt="_images/pair_colloid_cc.jpg" class="align-center" src="_images/pair_colloid_cc.jpg" />
+<p>where A_cc is the Hamaker constant, a1 and a2 are the radii of the two
 colloidal particles, and Rc is the cutoff.  This equation results from
 describing each colloidal particle as an integrated collection of
 Lennard-Jones particles of size sigma and is derived in
-<A HREF = "#Everaers">(Everaers)</A>.
-</P>
-<P>The colloid-solvent interaction energy is given by
-</P>
-<CENTER><IMG SRC = "Eqs/pair_colloid_cs.jpg">
-</CENTER>
-<P>where A_cs is the Hamaker constant, a is the radius of the colloidal
+<a class="reference internal" href="pair_resquared.html#everaers"><span>(Everaers)</span></a>.</p>
+<p>The colloid-solvent interaction energy is given by</p>
+<img alt="_images/pair_colloid_cs.jpg" class="align-center" src="_images/pair_colloid_cs.jpg" />
+<p>where A_cs is the Hamaker constant, a is the radius of the colloidal
 particle, and Rc is the cutoff.  This formula is derived from the
 colloid-colloid interaction, letting one of the particle sizes go to
-zero.
-</P>
-<P>The solvent-solvent interaction energy is given by the usual
-Lennard-Jones formula
-</P>
-<CENTER><IMG SRC = "Eqs/pair_colloid_ss.jpg">
-</CENTER>
-<P>with A_ss set appropriately, which results from letting both particle
-sizes go to zero.
-</P>
-<P>When used in combination with <A HREF = "pair_colloid.html">pair_style
-yukawa/colloid</A>, the two terms become the so-called
+zero.</p>
+<p>The solvent-solvent interaction energy is given by the usual
+Lennard-Jones formula</p>
+<img alt="_images/pair_colloid_ss.jpg" class="align-center" src="_images/pair_colloid_ss.jpg" />
+<p>with A_ss set appropriately, which results from letting both particle
+sizes go to zero.</p>
+<p>When used in combination with <a class="reference internal" href=""><em>pair_style yukawa/colloid</em></a>, the two terms become the so-called
 DLVO potential, which combines electrostatic repulsion and van der
-Waals attraction.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+Waals attraction.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands, or by mixing as described below:
-</P>
-<UL><LI>A (energy units)
-<LI>sigma (distance units)
-<LI>d1 (distance units)
-<LI>d2 (distance units)
-<LI>cutoff (distance units) 
-</UL>
-<P>A is the Hamaker energy prefactor and should typically be set as
-follows:
-</P>
-<UL><LI>A_cc = colloid/colloid = 4 pi^2 = 39.5
-<LI>A_cs = colloid/solvent = sqrt(A_cc*A_ss)
-<LI>A_ss = solvent/solvent = 144 (assuming epsilon = 1, so that 144/36 = 4) 
-</UL>
-<P>Sigma is the size of the solvent particle or the constituent particles
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands, or by mixing as described below:</p>
+<ul class="simple">
+<li>A (energy units)</li>
+<li>sigma (distance units)</li>
+<li>d1 (distance units)</li>
+<li>d2 (distance units)</li>
+<li>cutoff (distance units)</li>
+</ul>
+<p>A is the Hamaker energy prefactor and should typically be set as
+follows:</p>
+<ul class="simple">
+<li>A_cc = colloid/colloid = 4 pi^2 = 39.5</li>
+<li>A_cs = colloid/solvent = sqrt(A_cc*A_ss)</li>
+<li>A_ss = solvent/solvent = 144 (assuming epsilon = 1, so that 144/36 = 4)</li>
+</ul>
+<p>Sigma is the size of the solvent particle or the constituent particles
 integrated over in the colloidal particle and should typically be set
-as follows:
-</P>
-<UL><LI>Sigma_cc = colloid/colloid = 1.0
-<LI>Sigma_cs = colloid/solvent = arithmetic mixing between colloid sigma and solvent sigma
-<LI>Sigma_ss = solvent/solvent = 1.0 or whatever size the solvent particle is 
-</UL>
-<P>Thus typically Sigma_cs = 1.0, unless the solvent particle's size !=
-1.0.
-</P>
-<P>D1 and d2 are particle diameters, so that d1 = 2*a1 and d2 = 2*a2 in
-the formulas above.  Both d1 and d2 must be values >= 0.  If d1 > 0
-and d2 > 0, then the pair interacts via the colloid-colloid formula
+as follows:</p>
+<ul class="simple">
+<li>Sigma_cc = colloid/colloid = 1.0</li>
+<li>Sigma_cs = colloid/solvent = arithmetic mixing between colloid sigma and solvent sigma</li>
+<li>Sigma_ss = solvent/solvent = 1.0 or whatever size the solvent particle is</li>
+</ul>
+<p>Thus typically Sigma_cs = 1.0, unless the solvent particle&#8217;s size !=
+1.0.</p>
+<p>D1 and d2 are particle diameters, so that d1 = 2*a1 and d2 = 2*a2 in
+the formulas above.  Both d1 and d2 must be values &gt;= 0.  If d1 &gt; 0
+and d2 &gt; 0, then the pair interacts via the colloid-colloid formula
 above.  If d1 = 0 and d2 = 0, then the pair interacts via the
 solvent-solvent formula.  I.e. a d value of 0 is a Lennard-Jones
 particle of size sigma.  If either d1 = 0 or d2 = 0 and the other is
-larger, then the pair interacts via the colloid-solvent formula.
-</P>
-<P>Note that the diameter of a particular particle type may appear in
+larger, then the pair interacts via the colloid-solvent formula.</p>
+<p>Note that the diameter of a particular particle type may appear in
 multiple pair_coeff commands, as it interacts with other particle
 types.  You should insure the particle diameter is specified
-consistently each time it appears.
-</P>
-<P>The last coefficient is optional.  If not specified, the global cutoff
+consistently each time it appears.</p>
+<p>The last coefficient is optional.  If not specified, the global cutoff
 specified in the pair_style command is used.  However, you typically
 want different cutoffs for interactions between different particle
 sizes.  E.g. if colloidal particles of diameter 10 are used with
@@ -119,95 +226,135 @@ solvent particles of diameter 1, then a solvent-solvent cutoff of 2.5
 would correspond to a colloid-colloid cutoff of 25.  A good
 rule-of-thumb is to use a colloid-solvent cutoff that is half the big
 diameter + 4 times the small diameter.  I.e. 9 = 5 + 4 for the
-colloid-solvent cutoff in this case.
-</P>
-<P>IMPORTANT NOTE: When using pair_style colloid for a mixture with 2 (or
+colloid-solvent cutoff in this case.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">When using pair_style colloid for a mixture with 2 (or
 more) widely different particles sizes (e.g. sigma=10 colloids in a
 background sigam=1 LJ fluid), you will likely want to use these
-commands for efficiency: <A HREF = "neighbor.html">neighbor multi</A> and
-<A HREF = "comm_modify.html">comm_modify multi</A>.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+commands for efficiency: <a class="reference internal" href="neighbor.html"><em>neighbor multi</em></a> and
+<a class="reference internal" href="comm_modify.html"><em>comm_modify multi</em></a>.</p>
+</div>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the A, sigma, d1, and d2
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the A, sigma, d1, and d2
 coefficients and cutoff distance for this pair style can be mixed.  A
 is an energy value mixed like a LJ epsilon.  D1 and d2 are distance
 values and are mixed like sigma.  The default mix value is
-<I>geometric</I>.  See the "pair_modify" command for details.
-</P>
-<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> shift
-option for the energy of the pair interaction.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
-for this pair style.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+<em>geometric</em>.  See the &#8220;pair_modify&#8221; command for details.</p>
+<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
+option for the energy of the pair interaction.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
+for this pair style.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 tail option for adding long-range tail corrections to energy and
-pressure.
-</P>
-<P>This pair style writes its information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>This style is part of the COLLOID package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>Normally, this pair style should be used with finite-size particles
-which have a diameter, e.g. see the <A HREF = "atom_style.html">atom_style
-sphere</A> command.  However, this is not a requirement,
+pressure.</p>
+<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This style is part of the COLLOID package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>Normally, this pair style should be used with finite-size particles
+which have a diameter, e.g. see the <a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a> command.  However, this is not a requirement,
 since the only definition of particle size is via the pair_coeff
 parameters for each type.  In other words, the physical radius of the
 particle is ignored.  Thus you should insure that the d1,d2 parameters
 you specify are consistent with the physical size of the particles of
-that type.
-</P>
-<P>Per-particle polydispersity is not yet supported by this pair style;
-only per-type polydispersity is enabled via the pair_coeff parameters.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+that type.</p>
+<p>Per-particle polydispersity is not yet supported by this pair style;
+only per-type polydispersity is enabled via the pair_coeff parameters.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="everaers"><strong>(Everaers)</strong> Everaers, Ejtehadi, Phys Rev E, 67, 041710 (2003).</p>
+</div>
+</div>
 
-<A NAME = "Everaers"></A>
 
-<P><B>(Everaers)</B> Everaers, Ejtehadi, Phys Rev E, 67, 041710 (2003).
-</P>
-</HTML>
+           </div>
+          </div>
+          <footer>
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diff --git a/doc/pair_comb.html b/doc/pair_comb.html
index 3812b25920..520ce6c21f 100644
--- a/doc/pair_comb.html
+++ b/doc/pair_comb.html
@@ -1,204 +1,352 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>pair_style comb command 
-</H3>
-<H3>pair_style comb/omp command 
-</H3>
-<H3>pair_style comb3 command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style comb
-pair_style comb3 keyword 
-</PRE>
-<PRE>keyword = <I>polar</I>
-  <I>polar</I> value = <I>polar_on</I> or <I>polar_off</I> = whether or not to include atomic polarization 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style comb
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style comb command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-comb-command">
+<span id="index-0"></span><h1>pair_style comb command<a class="headerlink" href="#pair-style-comb-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-comb-omp-command">
+<h1>pair_style comb/omp command<a class="headerlink" href="#pair-style-comb-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-comb3-command">
+<h1>pair_style comb3 command<a class="headerlink" href="#pair-style-comb3-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style comb
+pair_style comb3 keyword
+</pre></div>
+</div>
+<pre class="literal-block">
+keyword = <em>polar</em>
+  <em>polar</em> value = <em>polar_on</em> or <em>polar_off</em> = whether or not to include atomic polarization
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style comb
 pair_coeff * * ../potentials/ffield.comb Si
-pair_coeff * * ../potentials/ffield.comb Hf Si O 
-</PRE>
-<PRE>pair_style comb3 polar_off
-pair_coeff * * ../potentials/ffield.comb3 O Cu N C O 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>comb</I> computes the second-generation variable charge COMB
-(Charge-Optimized Many-Body) potential.  Style <I>comb3</I> computes the
+pair_coeff * * ../potentials/ffield.comb Hf Si O
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style comb3 polar_off
+pair_coeff * * ../potentials/ffield.comb3 O Cu N C O
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>comb</em> computes the second-generation variable charge COMB
+(Charge-Optimized Many-Body) potential.  Style <em>comb3</em> computes the
 third-generation COMB potential.  These COMB potentials are described
-in <A HREF = "#COMB">(COMB)</A> and <A HREF = "#COMB3">(COMB3)</A>.  Briefly, the total energy
-<I>E<sub>T</sub></I> of a system of atoms is given by
-</P>
-<CENTER><IMG SRC = "Eqs/pair_comb1.jpg">
-</CENTER>
-<P>where <I>E<sub>i</sub><sup>self</sup></I> is the self-energy of atom <I>i</I> 
+in <a class="reference internal" href="#comb"><span>(COMB)</span></a> and <a class="reference internal" href="#comb3"><span>(COMB3)</span></a>.  Briefly, the total energy
+<em>E&lt;sub&gt;T&lt;/sub&gt;</em> of a system of atoms is given by</p>
+<img alt="_images/pair_comb1.jpg" class="align-center" src="_images/pair_comb1.jpg" />
+<p>where <em>E&lt;sub&gt;i&lt;/sub&gt;&lt;sup&gt;self&lt;/sup&gt;</em> is the self-energy of atom <em>i</em>
 (including atomic ionization energies and electron affinities),
-<I>E<sub>ij</sub><sup>short</sup></I> is the bond-order potential between 
-atoms <I>i</I> and <I>j</I>,
-<I>E<sub>ij</sub><sup>Coul</sup></I> is the Coulomb interactions,
-<I>E<sup>polar</sup></I> is the polarization term for organic systems 
-(style <I>comb3</I> only), 
-<I>E<sup>vdW</sup></I> is the van der Waals energy (style <I>comb3</I> only), 
-<I>E<sup>barr</sup></I> is a charge barrier function, and 
-<I>E<sup>corr</sup></I> are angular correction terms.
-</P>
-<P>The COMB potentials (styles <I>comb</I> and <I>comb3</I>) are variable charge
+<em>E&lt;sub&gt;ij&lt;/sub&gt;&lt;sup&gt;short&lt;/sup&gt;</em> is the bond-order potential between
+atoms <em>i</em> and <em>j</em>,
+<em>E&lt;sub&gt;ij&lt;/sub&gt;&lt;sup&gt;Coul&lt;/sup&gt;</em> is the Coulomb interactions,
+<em>E&lt;sup&gt;polar&lt;/sup&gt;</em> is the polarization term for organic systems
+(style <em>comb3</em> only),
+<em>E&lt;sup&gt;vdW&lt;/sup&gt;</em> is the van der Waals energy (style <em>comb3</em> only),
+<em>E&lt;sup&gt;barr&lt;/sup&gt;</em> is a charge barrier function, and
+<em>E&lt;sup&gt;corr&lt;/sup&gt;</em> are angular correction terms.</p>
+<p>The COMB potentials (styles <em>comb</em> and <em>comb3</em>) are variable charge
 potentials.  The equilibrium charge on each atom is calculated by the
-electronegativity equalization (QEq) method.  See <A HREF = "#Rick">Rick</A> for
-further details.  This is implemented by the <A HREF = "fix_qeq_comb.html">fix
-qeq/comb</A> command, which should normally be
+electronegativity equalization (QEq) method.  See <a class="reference internal" href="#rick"><span>Rick</span></a> for
+further details.  This is implemented by the <a class="reference internal" href="fix_qeq_comb.html"><em>fix qeq/comb</em></a> command, which should normally be
 specified in the input script when running a model with the COMB
-potential.  The <A HREF = "fix_qeq_comb.html">fix qeq/comb</A> command has options
+potential.  The <a class="reference internal" href="fix_qeq_comb.html"><em>fix qeq/comb</em></a> command has options
 that determine how often charge equilibration is performed, its
 convergence criterion, and which atoms are included in the
-calculation.
-</P>
-<P>Only a single pair_coeff command is used with the <I>comb</I> and <I>comb3</I>
+calculation.</p>
+<p>Only a single pair_coeff command is used with the <em>comb</em> and <em>comb3</em>
 styles which specifies the COMB potential file with parameters for all
 needed elements.  These are mapped to LAMMPS atom types by specifying
 N additional arguments after the potential file in the pair_coeff
-command, where N is the number of LAMMPS atom types.
-</P>
-<P>For example, if your LAMMPS simulation of a Si/SiO<sub>2</sub>/
-HfO<sub>2</sub> interface has 4 atom types, and you want the 1st and
+command, where N is the number of LAMMPS atom types.</p>
+<p>For example, if your LAMMPS simulation of a Si/SiO&lt;sub&gt;2&lt;/sub&gt;/
+HfO&lt;sub&gt;2&lt;/sub&gt; interface has 4 atom types, and you want the 1st and
 last to be Si, the 2nd to be Hf, and the 3rd to be O, and you would
-use the following pair_coeff command:
-</P>
-<PRE>pair_coeff * * ../potentials/ffield.comb Si Hf O Si 
-</PRE>
-<P>The first two arguments must be * * so as to span all LAMMPS atom
+use the following pair_coeff command:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * ../potentials/ffield.comb Si Hf O Si
+</pre></div>
+</div>
+<p>The first two arguments must be * * so as to span all LAMMPS atom
 types.  The first and last Si arguments map LAMMPS atom types 1 and 4
-to the Si element in the <I>ffield.comb</I> file.  The second Hf argument
+to the Si element in the <em>ffield.comb</em> file.  The second Hf argument
 maps LAMMPS atom type 2 to the Hf element, and the third O argument
 maps LAMMPS atom type 3 to the O element in the potential file.  If a
 mapping value is specified as NULL, the mapping is not performed.
-This can be used when a <I>comb</I> potential is used as part of the
-<I>hybrid</I> pair style.  The NULL values are placeholders for atom types
-that will be used with other potentials.
-</P>
-<P>For style <I>comb</I>, the provided potential file <I>ffield.comb</I> contains
+This can be used when a <em>comb</em> potential is used as part of the
+<em>hybrid</em> pair style.  The NULL values are placeholders for atom types
+that will be used with other potentials.</p>
+<p>For style <em>comb</em>, the provided potential file <em>ffield.comb</em> contains
 all currently-available 2nd generation COMB parameterizations: for Si,
 Cu, Hf, Ti, O, their oxides and Zr, Zn and U metals.  For style
-<I>comb3</I>, the potential file <I>ffield.comb3</I> contains all
+<em>comb3</em>, the potential file <em>ffield.comb3</em> contains all
 currently-available 3rd generation COMB paramterizations: O, Cu, N, C,
 H, Ti, Zn and Zr.  The status of the optimization of the compounds, for
-example Cu<sub>2</sub>O, TiN and hydrocarbons, are given in the
-following table:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_comb2.jpg">
-</CENTER>
-<P>For style <I>comb3</I>, in addition to ffield.comb3, a special parameter
-file, <I>lib.comb3</I>, that is exclusively used for C/O/H systems, will be
+example Cu&lt;sub&gt;2&lt;/sub&gt;O, TiN and hydrocarbons, are given in the
+following table:</p>
+<img alt="_images/pair_comb2.jpg" class="align-center" src="_images/pair_comb2.jpg" />
+<p>For style <em>comb3</em>, in addition to ffield.comb3, a special parameter
+file, <em>lib.comb3</em>, that is exclusively used for C/O/H systems, will be
 automatically loaded if carbon atom is detected in LAMMPS input
 structure.  This file must be in your working directory or in the
 directory pointed to by the environment variable LAMMPS_POTENTIALS, as
-described on the <A HREF = "pair_coeff.html">pair_coeff</A> command doc page.
-</P>
-<P>Keyword <I>polar</I> indicates whether the force field includes
+described on the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command doc page.</p>
+<p>Keyword <em>polar</em> indicates whether the force field includes
 the atomic polarization.  Since the equilibration of the polarization
-has not yet been implemented, it can only set polar_off at present.
-</P>
-<P>IMPORTANT NOTE: You can not use potential file <I>ffield.comb</I> with
-style <I>comb3</I>, nor file <I>ffield.comb3</I> with style <I>comb</I>.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+has not yet been implemented, it can only set polar_off at present.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">You can not use potential file <em>ffield.comb</em> with
+style <em>comb3</em>, nor file <em>ffield.comb3</em> with style <em>comb</em>.</p>
+</div>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, where types I and J correspond to
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, where types I and J correspond to
 two different element types, mixing is performed by LAMMPS as
-described above from values in the potential file.
-</P>
-<P>These pair styles does not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift, table, and tail options.
-</P>
-<P>These pair styles do not write its information to <A HREF = "restart.html">binary restart
-files</A>, since it is stored in potential files.  Thus, you
-need to re-specify the pair_style, pair_coeff, and <A HREF = "fix_qeq_comb.html">fix
-qeq/comb</A> commands in an input script that reads a
-restart file.
-</P>
-<P>These pair styles can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>These pair styles are part of the MANYBODY package.  It is only enabled
+described above from values in the potential file.</p>
+<p>These pair styles does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift, table, and tail options.</p>
+<p>These pair styles do not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files.  Thus, you
+need to re-specify the pair_style, pair_coeff, and <a class="reference internal" href="fix_qeq_comb.html"><em>fix qeq/comb</em></a> commands in an input script that reads a
+restart file.</p>
+<p>These pair styles can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>These pair styles are part of the MANYBODY package.  It is only enabled
 if LAMMPS was built with that package (which it is by default).  See
-the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
-</P>
-<P>These pair styles requires the <A HREF = "newton.html">newton</A> setting to be "on"
-for pair interactions.
-</P>
-<P>The COMB potentials in the <I>ffield.comb</I> and <I>ffield.comb3</I> files provided 
+the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>These pair styles requires the <a class="reference internal" href="newton.html"><em>newton</em></a> setting to be &#8220;on&#8221;
+for pair interactions.</p>
+<p>The COMB potentials in the <em>ffield.comb</em> and <em>ffield.comb3</em> files provided
 with LAMMPS (see the potentials directory) are parameterized for metal
-<A HREF = "units.html">units</A>.  You can use the COMB potential with any LAMMPS
+<a class="reference internal" href="units.html"><em>units</em></a>.  You can use the COMB potential with any LAMMPS
 units, but you would need to create your own COMB potential file with
 coefficients listed in the appropriate units if your simulation
-doesn't use "metal" units.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_style.html">pair_style</A>, <A HREF = "pair_coeff.html">pair_coeff</A>, 
-<A HREF = "fix_qeq_comb.html">fix_qeq/comb</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+doesn&#8217;t use &#8220;metal&#8221; units.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_style.html"><em>pair_style</em></a>, <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>,
+<a class="reference internal" href="fix_qeq_comb.html"><em>fix_qeq/comb</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="comb"><strong>(COMB)</strong>  T.-R. Shan, B. D. Devine, T. W. Kemper, S. B. Sinnott, and
+S. R. Phillpot, Phys. Rev. B 81, 125328 (2010)</p>
+<p id="comb3"><strong>(COMB3)</strong> T. Liang, T.-R. Shan, Y.-T. Cheng, B. D. Devine, M. Noordhoek,
+Y. Li, Z. Lu, S. R. Phillpot, and S. B. Sinnott, Mat. Sci. &amp; Eng: R 74,
+255-279 (2013).</p>
+<p id="rick"><strong>(Rick)</strong> S. W. Rick, S. J. Stuart, B. J. Berne, J Chem Phys 101, 6141
+(1994).</p>
+</div>
+</div>
 
-<A NAME = "COMB"></A>
 
-<P><B>(COMB)</B>  T.-R. Shan, B. D. Devine, T. W. Kemper, S. B. Sinnott, and 
-S. R. Phillpot, Phys. Rev. B 81, 125328 (2010)
-</P>
-<A NAME = "COMB3"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(COMB3)</B> T. Liang, T.-R. Shan, Y.-T. Cheng, B. D. Devine, M. Noordhoek, 
-Y. Li, Z. Lu, S. R. Phillpot, and S. B. Sinnott, Mat. Sci. & Eng: R 74, 
-255-279 (2013).
-</P>
-<A NAME = "Rick"></A>
+  <hr/>
 
-<P><B>(Rick)</B> S. W. Rick, S. J. Stuart, B. J. Berne, J Chem Phys 101, 6141
-(1994).
-</P>
-</HTML>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+
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diff --git a/doc/pair_coul.html b/doc/pair_coul.html
index db95f8848a..fb7c01869d 100644
--- a/doc/pair_coul.html
+++ b/doc/pair_coul.html
@@ -1,373 +1,533 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>pair_style coul/cut command 
-</H3>
-<H3>pair_style coul/cut/gpu command 
-</H3>
-<H3>pair_style coul/cut/kk command 
-</H3>
-<H3>pair_style coul/cut/omp command 
-</H3>
-<H3>pair_style coul/debye command 
-</H3>
-<H3>pair_style coul/debye/gpu command 
-</H3>
-<H3>pair_style coul/debye/kk command 
-</H3>
-<H3>pair_style coul/debye/omp command 
-</H3>
-<H3>pair_style coul/dsf command 
-</H3>
-<H3>pair_style coul/dsf/gpu command 
-</H3>
-<H3>pair_style coul/dsf/kk command 
-</H3>
-<H3>pair_style coul/dsf/omp command 
-</H3>
-<H3>pair_style coul/long command 
-</H3>
-<H3>pair_style coul/long/cs command 
-</H3>
-<H3>pair_style coul/long/omp command 
-</H3>
-<H3>pair_style coul/long/gpu command 
-</H3>
-<H3>pair_style coul/long/kk command 
-</H3>
-<H3>pair_style coul/msm command 
-</H3>
-<H3>pair_style coul/msm/omp command 
-</H3>
-<H3>pair_style coul/streitz command 
-</H3>
-<H3>pair_style coul/wolf command 
-</H3>
-<H3>pair_style coul/wolf/kk command 
-</H3>
-<H3>pair_style coul/wolf/omp command 
-</H3>
-<H3>pair_style tip4p/cut command 
-</H3>
-<H3>pair_style tip4p/long command 
-</H3>
-<H3>pair_style tip4p/cut/omp command 
-</H3>
-<H3>pair_style tip4p/long/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style coul/cut cutoff
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+  <ul class="wy-breadcrumbs">
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+      
+    <li>pair_style coul/cut command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-coul-cut-command">
+<span id="index-0"></span><h1>pair_style coul/cut command<a class="headerlink" href="#pair-style-coul-cut-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-coul-cut-gpu-command">
+<h1>pair_style coul/cut/gpu command<a class="headerlink" href="#pair-style-coul-cut-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-coul-cut-kk-command">
+<h1>pair_style coul/cut/kk command<a class="headerlink" href="#pair-style-coul-cut-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-coul-cut-omp-command">
+<h1>pair_style coul/cut/omp command<a class="headerlink" href="#pair-style-coul-cut-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-coul-debye-command">
+<h1>pair_style coul/debye command<a class="headerlink" href="#pair-style-coul-debye-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-coul-debye-gpu-command">
+<h1>pair_style coul/debye/gpu command<a class="headerlink" href="#pair-style-coul-debye-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-coul-debye-kk-command">
+<h1>pair_style coul/debye/kk command<a class="headerlink" href="#pair-style-coul-debye-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-coul-debye-omp-command">
+<h1>pair_style coul/debye/omp command<a class="headerlink" href="#pair-style-coul-debye-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-coul-dsf-command">
+<h1>pair_style coul/dsf command<a class="headerlink" href="#pair-style-coul-dsf-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-coul-dsf-gpu-command">
+<h1>pair_style coul/dsf/gpu command<a class="headerlink" href="#pair-style-coul-dsf-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-coul-dsf-kk-command">
+<h1>pair_style coul/dsf/kk command<a class="headerlink" href="#pair-style-coul-dsf-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-coul-dsf-omp-command">
+<h1>pair_style coul/dsf/omp command<a class="headerlink" href="#pair-style-coul-dsf-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-coul-long-command">
+<h1>pair_style coul/long command<a class="headerlink" href="#pair-style-coul-long-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-coul-long-cs-command">
+<h1>pair_style coul/long/cs command<a class="headerlink" href="#pair-style-coul-long-cs-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-coul-long-omp-command">
+<h1>pair_style coul/long/omp command<a class="headerlink" href="#pair-style-coul-long-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-coul-long-gpu-command">
+<h1>pair_style coul/long/gpu command<a class="headerlink" href="#pair-style-coul-long-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-coul-long-kk-command">
+<h1>pair_style coul/long/kk command<a class="headerlink" href="#pair-style-coul-long-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-coul-msm-command">
+<h1>pair_style coul/msm command<a class="headerlink" href="#pair-style-coul-msm-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-coul-msm-omp-command">
+<h1>pair_style coul/msm/omp command<a class="headerlink" href="#pair-style-coul-msm-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-coul-streitz-command">
+<h1>pair_style coul/streitz command<a class="headerlink" href="#pair-style-coul-streitz-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-coul-wolf-command">
+<h1>pair_style coul/wolf command<a class="headerlink" href="#pair-style-coul-wolf-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-coul-wolf-kk-command">
+<h1>pair_style coul/wolf/kk command<a class="headerlink" href="#pair-style-coul-wolf-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-coul-wolf-omp-command">
+<h1>pair_style coul/wolf/omp command<a class="headerlink" href="#pair-style-coul-wolf-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-tip4p-cut-command">
+<h1>pair_style tip4p/cut command<a class="headerlink" href="#pair-style-tip4p-cut-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-tip4p-long-command">
+<h1>pair_style tip4p/long command<a class="headerlink" href="#pair-style-tip4p-long-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-tip4p-cut-omp-command">
+<h1>pair_style tip4p/cut/omp command<a class="headerlink" href="#pair-style-tip4p-cut-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-tip4p-long-omp-command">
+<h1>pair_style tip4p/long/omp command<a class="headerlink" href="#pair-style-tip4p-long-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style coul/cut cutoff
 pair_style coul/debye kappa cutoff
 pair_style coul/dsf alpha cutoff
 pair_style coul/long cutoff
 pair_style coul/long/cs cutoff
-pair_style coul/long/gpu cutoff 
+pair_style coul/long/gpu cutoff
 pair_style coul/wolf alpha cutoff
 pair_style coul/streitz cutoff keyword alpha
 pair_style tip4p/cut otype htype btype atype qdist cutoff
-pair_style tip4p/long otype htype btype atype qdist cutoff 
-</PRE>
-<UL><LI>cutoff = global cutoff for Coulombic interactions
-<LI>kappa = Debye length (inverse distance units) 
-<LI>alpha = damping parameter (inverse distance units) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style coul/cut 2.5
+pair_style tip4p/long otype htype btype atype qdist cutoff
+</pre></div>
+</div>
+<ul class="simple">
+<li>cutoff = global cutoff for Coulombic interactions</li>
+<li>kappa = Debye length (inverse distance units)</li>
+<li>alpha = damping parameter (inverse distance units)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style coul/cut 2.5
 pair_coeff * *
-pair_coeff 2 2 3.5 
-</PRE>
-<PRE>pair_style coul/debye 1.4 3.0
+pair_coeff 2 2 3.5
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style coul/debye 1.4 3.0
 pair_coeff * *
-pair_coeff 2 2 3.5 
-</PRE>
-<PRE>pair_style coul/dsf 0.05 10.0
-pair_coeff * * 
-</PRE>
-<PRE>pair_style coul/long 10.0
+pair_coeff 2 2 3.5
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style coul/dsf 0.05 10.0
+pair_coeff * *
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style coul/long 10.0
 pair_style coul/long/cs 10.0
-pair_coeff * * 
-</PRE>
-<PRE>pair_style coul/msm 10.0
-pair_coeff * * 
-</PRE>
-<PRE>pair_style coul/wolf 0.2 9.0
-pair_coeff * * 
-</PRE>
-<PRE>pair_style coul/streitz 12.0 ewald
+pair_coeff * *
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style coul/msm 10.0
+pair_coeff * *
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style coul/wolf 0.2 9.0
+pair_coeff * *
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style coul/streitz 12.0 ewald
 pair_style coul/streitz 12.0 wolf 0.30
-pair_coeff * * AlO.streitz Al O 
-</PRE>
-<PRE>pair_style tip4p/cut 1 2 7 8 0.15 12.0
-pair_coeff * * 
-</PRE>
-<PRE>pair_style tip4p/long 1 2 7 8 0.15 10.0
-pair_coeff * * 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>coul/cut</I> style computes the standard Coulombic interaction
-potential given by
-</P>
-<CENTER><IMG SRC = "Eqs/pair_coulomb.jpg">
-</CENTER>
-<P>where C is an energy-conversion constant, Qi and Qj are the charges on
+pair_coeff * * AlO.streitz Al O
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style tip4p/cut 1 2 7 8 0.15 12.0
+pair_coeff * *
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style tip4p/long 1 2 7 8 0.15 10.0
+pair_coeff * *
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>coul/cut</em> style computes the standard Coulombic interaction
+potential given by</p>
+<img alt="_images/pair_coulomb.jpg" class="align-center" src="_images/pair_coulomb.jpg" />
+<p>where C is an energy-conversion constant, Qi and Qj are the charges on
 the 2 atoms, and epsilon is the dielectric constant which can be set
-by the <A HREF = "dielectric.html">dielectric</A> command.  The cutoff Rc truncates
-the interaction distance.
-</P>
-<HR>
-
-<P>Style <I>coul/debye</I> adds an additional exp() damping factor to the
-Coulombic term, given by
-</P>
-<CENTER><IMG SRC = "Eqs/pair_debye.jpg">
-</CENTER>
-<P>where kappa is the Debye length.  This potential is another way to
-mimic the screening effect of a polar solvent.
-</P>
-<HR>
-
-<P>Style <I>coul/dsf</I> computes Coulombic interactions via the damped 
-shifted force model described in <A HREF = "#Fennell">Fennell</A>, given by:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_coul_dsf.jpg">
-</CENTER>
-<P>where <I>alpha</I> is the damping parameter and erfc() is the
+by the <a class="reference internal" href="dielectric.html"><em>dielectric</em></a> command.  The cutoff Rc truncates
+the interaction distance.</p>
+<hr class="docutils" />
+<p>Style <em>coul/debye</em> adds an additional exp() damping factor to the
+Coulombic term, given by</p>
+<img alt="_images/pair_debye.jpg" class="align-center" src="_images/pair_debye.jpg" />
+<p>where kappa is the Debye length.  This potential is another way to
+mimic the screening effect of a polar solvent.</p>
+<hr class="docutils" />
+<p>Style <em>coul/dsf</em> computes Coulombic interactions via the damped
+shifted force model described in <a class="reference internal" href="pair_lj.html#fennell"><span>Fennell</span></a>, given by:</p>
+<img alt="_images/pair_coul_dsf.jpg" class="align-center" src="_images/pair_coul_dsf.jpg" />
+<p>where <em>alpha</em> is the damping parameter and erfc() is the
 complementary error-function. The potential corrects issues in the
 Wolf model (described below) to provide consistent forces and energies
 (the Wolf potential is not differentiable at the cutoff) and smooth
-decay to zero.
-</P>
-<HR>
-
-<P>Style <I>coul/wolf</I> computes Coulombic interactions via the Wolf
-summation method, described in <A HREF = "#Wolf">Wolf</A>, given by:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_coul_wolf.jpg">
-</CENTER>
-<P>where <I>alpha</I> is the damping parameter, and erc() and erfc() are
+decay to zero.</p>
+<hr class="docutils" />
+<p>Style <em>coul/wolf</em> computes Coulombic interactions via the Wolf
+summation method, described in <a class="reference internal" href="#wolf"><span>Wolf</span></a>, given by:</p>
+<img alt="_images/pair_coul_wolf.jpg" class="align-center" src="_images/pair_coul_wolf.jpg" />
+<p>where <em>alpha</em> is the damping parameter, and erc() and erfc() are
 error-fuction and complementary error-function terms.  This potential
 is essentially a short-range, spherically-truncated,
-charge-neutralized, shifted, pairwise <I>1/r</I> summation.  With a
+charge-neutralized, shifted, pairwise <em>1/r</em> summation.  With a
 manipulation of adding and substracting a self term (for i = j) to the
 first and second term on the right-hand-side, respectively, and a
-small enough <I>alpha</I> damping parameter, the second term shrinks and
+small enough <em>alpha</em> damping parameter, the second term shrinks and
 the potential becomes a rapidly-converging real-space summation.  With
 a long enough cutoff and small enough alpha parameter, the energy and
 forces calcluated by the Wolf summation method approach those of the
 Ewald sum.  So it is a means of getting effective long-range
-interactions with a short-range potential.
-</P>
-<HR>
-
-<P>Style <I>coul/streitz</I> is the Coulomb pair interaction defined as part
-of the Streitz-Mintmire potential, as described in <A HREF = "#Streitz">this
-paper</A>, in which charge distribution about an atom is modeled
-as a Slater 1<I>s</I> orbital.  More details can be found in the referenced
+interactions with a short-range potential.</p>
+<hr class="docutils" />
+<p>Style <em>coul/streitz</em> is the Coulomb pair interaction defined as part
+of the Streitz-Mintmire potential, as described in <a class="reference internal" href="#streitz"><span>this paper</span></a>, in which charge distribution about an atom is modeled
+as a Slater 1*s* orbital.  More details can be found in the referenced
 paper.  To fully reproduce the published Streitz-Mintmire potential,
-which is a variable charge potential, style <I>coul/streitz</I> must be
-used with <A HREF = "pair_eam.html">pair_style eam/alloy</A> (or some other
+which is a variable charge potential, style <em>coul/streitz</em> must be
+used with <a class="reference internal" href="pair_eam.html"><em>pair_style eam/alloy</em></a> (or some other
 short-range potential that has been parameterized appropriately) via
-the <A HREF = "pair_hybrid.html">pair_style hybrid/overlay</A> command.  Likewise,
-charge equilibration must be performed via the <A HREF = "fix_qeq.html">fix
-qeq/slater</A> command. For example:
-</P>
-<PRE>pair_style hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy
+the <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid/overlay</em></a> command.  Likewise,
+charge equilibration must be performed via the <a class="reference internal" href="fix_qeq.html"><em>fix qeq/slater</em></a> command. For example:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy
 pair_coeff * * coul/streitz AlO.streitz Al O
 pair_coeff * * eam/alloy AlO.eam.alloy Al O
-fix 1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz 
-</PRE>
-<P>The keyword <I>wolf</I> in the coul/streitz command denotes computing
+fix 1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz
+</pre></div>
+</div>
+<p>The keyword <em>wolf</em> in the coul/streitz command denotes computing
 Coulombic interactions via Wolf summation.  An additional damping
 parameter is required for the Wolf summation, as described for the
 coul/wolf potential above.  Alternatively, Coulombic interactions can
-be computed via an Ewald summation.  For example:
-</P>
-<PRE>pair_style hybrid/overlay coul/streitz 12.0 ewald eam/alloy
-kspace_style ewald 1e-6 
-</PRE>
-<P>Keyword <I>ewald</I> does not need a damping parameter, but a
-<A HREF = "kspace_style.html">kspace_style</A> must be defined, which can be style
-<I>ewald</I> or <I>pppm</I>.  The Ewald method was used in Streitz and
-Mintmire's original paper, but a Wolf summation offers a speed-up in
-some cases.
-</P>
-<P>For the fix qeq/slater command, the <I>qfile</I> can be a filename that
-contains QEq parameters as discussed on the <A HREF = "fix_qeq.html">fix qeq</A>
-command doc page.  Alternatively <I>qfile</I> can be replaced by
-"coul/streitz", in which case the fix will extract QEq parameters from
-the coul/streitz pair style itself.
-</P>
-<P>See the examples/strietz directory for an example input script that
+be computed via an Ewald summation.  For example:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid/overlay coul/streitz 12.0 ewald eam/alloy
+kspace_style ewald 1e-6
+</pre></div>
+</div>
+<p>Keyword <em>ewald</em> does not need a damping parameter, but a
+<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> must be defined, which can be style
+<em>ewald</em> or <em>pppm</em>.  The Ewald method was used in Streitz and
+Mintmire&#8217;s original paper, but a Wolf summation offers a speed-up in
+some cases.</p>
+<p>For the fix qeq/slater command, the <em>qfile</em> can be a filename that
+contains QEq parameters as discussed on the <a class="reference internal" href="fix_qeq.html"><em>fix qeq</em></a>
+command doc page.  Alternatively <em>qfile</em> can be replaced by
+&#8220;coul/streitz&#8221;, in which case the fix will extract QEq parameters from
+the coul/streitz pair style itself.</p>
+<p>See the examples/strietz directory for an example input script that
 uses the Streitz-Mintmire potential.  The potentials directory has the
-AlO.eam.alloy and AlO.streitz potential files used by the example.
-</P>
-<P>Note that the Streiz-Mintmire potential is generally used for oxides,
+AlO.eam.alloy and AlO.streitz potential files used by the example.</p>
+<p>Note that the Streiz-Mintmire potential is generally used for oxides,
 but there is no conceptual problem with extending it to nitrides and
 carbides (such as SiC, TiN).  Pair coul/strietz used by itself or with
 any other pair style such as EAM, MEAM, Tersoff, or LJ in
 hybrid/overlay mode.  To do this, you would need to provide a
-Streitz-Mintmire parameterizaion for the material being modeled.
-</P>
-<HR>
-
-<P>Styles <I>coul/long</I> and <I>coul/msm</I> compute the same Coulombic
-interactions as style <I>coul/cut</I> except that an additional damping
+Streitz-Mintmire parameterizaion for the material being modeled.</p>
+<hr class="docutils" />
+<p>Styles <em>coul/long</em> and <em>coul/msm</em> compute the same Coulombic
+interactions as style <em>coul/cut</em> except that an additional damping
 factor is applied so it can be used in conjunction with the
-<A HREF = "kspace_style.html">kspace_style</A> command and its <I>ewald</I> or <I>pppm</I>
+<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command and its <em>ewald</em> or <em>pppm</em>
 option.  The Coulombic cutoff specified for this style means that
 pairwise interactions within this distance are computed directly;
-interactions outside that distance are computed in reciprocal space.
-</P>
-<P>Style <I>coul/long/cs</I> is identical to <I>coul/long</I> except that a term is
-added for the <A HREF = "Section_howto.html#howto_25">core/shell model</A> to allow
-charges on core and shell particles to be separated by r = 0.0.
-</P>
-<P>Styles <I>tip4p/cut</I> and <I>tip4p/long</I> implement the coulomb part of
-the TIP4P water model of <A HREF = "#Jorgensen">(Jorgensen)</A>, which introduces
+interactions outside that distance are computed in reciprocal space.</p>
+<p>Style <em>coul/long/cs</em> is identical to <em>coul/long</em> except that a term is
+added for the <a class="reference internal" href="Section_howto.html#howto-25"><span>core/shell model</span></a> to allow
+charges on core and shell particles to be separated by r = 0.0.</p>
+<p>Styles <em>tip4p/cut</em> and <em>tip4p/long</em> implement the coulomb part of
+the TIP4P water model of <a class="reference internal" href="pair_lj.html#jorgensen"><span>(Jorgensen)</span></a>, which introduces
 a massless site located a short distance away from the oxygen atom
 along the bisector of the HOH angle.  The atomic types of the oxygen and
 hydrogen atoms, the bond and angle types for OH and HOH interactions,
 and the distance to the massless charge site are specified as
-pair_style arguments.  Style <I>tip4p/cut</I> uses a global cutoff for
-Coulomb interactions; style <I>tip4p/long</I> is for use with a long-range
-Coulombic solver (Ewald or PPPM).
-</P>
-<P>IMPORTANT NOTE: For each TIP4P water molecule in your system, the atom
+pair_style arguments.  Style <em>tip4p/cut</em> uses a global cutoff for
+Coulomb interactions; style <em>tip4p/long</em> is for use with a long-range
+Coulombic solver (Ewald or PPPM).</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">For each TIP4P water molecule in your system, the atom
 IDs for the O and 2 H atoms must be consecutive, with the O atom
-first.  This is to enable LAMMPS to "find" the 2 H atoms associated
+first.  This is to enable LAMMPS to &#8220;find&#8221; the 2 H atoms associated
 with each O atom.  For example, if the atom ID of an O atom in a TIP4P
-water molecule is 500, then its 2 H atoms must have IDs 501 and 502.
-</P>
-<P>See the <A HREF = "Section_howto.html#howto_8">howto section</A> for more
+water molecule is 500, then its 2 H atoms must have IDs 501 and 502.</p>
+</div>
+<p>See the <a class="reference internal" href="Section_howto.html#howto-8"><span>howto section</span></a> for more
 information on how to use the TIP4P pair styles and lists of
 parameters to set.  Note that the neighobr list cutoff for Coulomb
 interactions is effectively extended by a distance 2*qdist when using
 the TIP4P pair style, to account for the offset distance of the
 fictitious charges on O atoms in water molecules.  Thus it is
-typically best in an efficiency sense to use a LJ cutoff >= Coulomb
+typically best in an efficiency sense to use a LJ cutoff &gt;= Coulomb
 cutoff + 2*qdist, to shrink the size of the neighbor list.  This leads
 to slightly larger cost for the long-range calculation, so you can
-test the trade-off for your model.
-</P>
-<HR>
-
-<P>Note that these potentials are designed to be combined with other pair
-potentials via the <A HREF = "pair_hybrid.html">pair_style hybrid/overlay</A>
+test the trade-off for your model.</p>
+<hr class="docutils" />
+<p>Note that these potentials are designed to be combined with other pair
+potentials via the <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid/overlay</em></a>
 command.  This is because they have no repulsive core.  Hence if they
 are used by themselves, there will be no repulsion to keep two
 oppositely charged particles from moving arbitrarily close to each
-other.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+other.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands, or by mixing as described below:
-</P>
-<UL><LI>cutoff (distance units) 
-</UL>
-<P>For <I>coul/cut</I> and <I>coul/debye</I>, the cutoff coefficient is optional.
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands, or by mixing as described below:</p>
+<ul class="simple">
+<li>cutoff (distance units)</li>
+</ul>
+<p>For <em>coul/cut</em> and <em>coul/debye</em>, the cutoff coefficient is optional.
 If it is not used (as in some of the examples above), the default
-global value specified in the pair_style command is used.
-</P>
-<P>For <I>coul/long</I> and <I>coul/msm</I> no cutoff can be specified for an
+global value specified in the pair_style command is used.</p>
+<p>For <em>coul/long</em> and <em>coul/msm</em> no cutoff can be specified for an
 individual I,J type pair via the pair_coeff command.  All type pairs
 use the same global Coulombic cutoff specified in the pair_style
-command.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+command.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the cutoff distance for the
-<I>coul/cut</I> style can be mixed.  The default mix value is <I>geometric</I>.
-See the "pair_modify" command for details.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> shift option is not relevant
-for these pair styles.
-</P>
-<P>The <I>coul/long</I> style supports the <A HREF = "pair_modify.html">pair_modify</A>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the cutoff distance for the
+<em>coul/cut</em> style can be mixed.  The default mix value is <em>geometric</em>.
+See the &#8220;pair_modify&#8221; command for details.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option is not relevant
+for these pair styles.</p>
+<p>The <em>coul/long</em> style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 table option for tabulation of the short-range portion of the
-long-range Coulombic interaction.
-</P>
-<P>These pair styles do not support the <A HREF = "pair_modify.html">pair_modify</A>
+long-range Coulombic interaction.</p>
+<p>These pair styles do not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 tail option for adding long-range tail corrections to energy and
-pressure.
-</P>
-<P>These pair styles write their information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>The <I>coul/long</I>, <I>coul/msm</I> and <I>tip4p/long</I> styles are part of the
-KSPACE package.  The <I>coul/long/cs</I> style is part of the CORESHELL
+pressure.</p>
+<p>These pair styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>The <em>coul/long</em>, <em>coul/msm</em> and <em>tip4p/long</em> styles are part of the
+KSPACE package.  The <em>coul/long/cs</em> style is part of the CORESHELL
 package.  They are only enabled if LAMMPS was built with that package
-(which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_hybrid.html">pair_style,
-hybrid/overlay</A>, <A HREF = "kspace_style.html">kspace_style</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+(which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_hybrid.html"><em>pair_style, hybrid/overlay</em></a>, <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="wolf"><strong>(Wolf)</strong> D. Wolf, P. Keblinski, S. R. Phillpot, J. Eggebrecht, J Chem
+Phys, 110, 8254 (1999).</p>
+<p id="fennell"><strong>(Fennell)</strong> C. J. Fennell, J. D. Gezelter, J Chem Phys, 124,
+234104 (2006).</p>
+<p id="streitz"><strong>(Streitz)</strong> F. H. Streitz, J. W. Mintmire, Phys Rev B, 50, 11996-12003
+(1994).</p>
+</div>
+</div>
 
-<A NAME = "Wolf"></A>
 
-<P><B>(Wolf)</B> D. Wolf, P. Keblinski, S. R. Phillpot, J. Eggebrecht, J Chem
-Phys, 110, 8254 (1999).
-</P>
-<A NAME = "Fennell"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Fennell)</B> C. J. Fennell, J. D. Gezelter, J Chem Phys, 124, 
-234104 (2006).
-</P>
-<A NAME = "Streitz"></A>
+  <hr/>
 
-<P><B>(Streitz)</B> F. H. Streitz, J. W. Mintmire, Phys Rev B, 50, 11996-12003
-(1994).
-</P>
-</HTML>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
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diff --git a/doc/pair_coul_diel.html b/doc/pair_coul_diel.html
index a5f97bce47..589c236164 100644
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+++ b/doc/pair_coul_diel.html
@@ -1,120 +1,280 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>pair_style coul/diel command 
-</H3>
-<H3>pair_style coul/diel/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style coul/diel cutoff 
-</PRE>
-<P>cutoff = global cutoff (distance units)
-</P>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style coul/diel 3.5
-pair_coeff 1 4 78. 1.375 0.112 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>coul/diel</I> computes a Coulomb correction for implict solvent
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style coul/diel command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-coul-diel-command">
+<span id="index-0"></span><h1>pair_style coul/diel command<a class="headerlink" href="#pair-style-coul-diel-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-coul-diel-omp-command">
+<h1>pair_style coul/diel/omp command<a class="headerlink" href="#pair-style-coul-diel-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style coul/diel cutoff
+</pre></div>
+</div>
+<p>cutoff = global cutoff (distance units)</p>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style coul/diel 3.5
+pair_coeff 1 4 78. 1.375 0.112
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>coul/diel</em> computes a Coulomb correction for implict solvent
 ion interactions in which the dielectric perimittivity is distance dependent.
-The dielectric permittivity epsilon_D(r) connects to limiting regimes: 
+The dielectric permittivity epsilon_D(r) connects to limiting regimes:
 One limit is defined by a small dielectric permittivity (close to vacuum)
 at or close to contact seperation between the ions. At larger separations
 the dielectric permittivity reaches a bulk value used in the regular Coulomb
 interaction coul/long or coul/cut.
 The transition is modeled by a hyperbolic function which is incorporated
-in the Coulomb correction term for small ion separations as follows
-</P>
-<CENTER><IMG SRC = "Eqs/pair_coul_diel.jpg">
-</CENTER>
-<P>where r_me is the inflection point of epsilon_D(r) and sigma_e is a slope
+in the Coulomb correction term for small ion separations as follows</p>
+<img alt="_images/pair_coul_diel.jpg" class="align-center" src="_images/pair_coul_diel.jpg" />
+<p>where r_me is the inflection point of epsilon_D(r) and sigma_e is a slope
 defining length scale. C is the same Coulomb conversion factor as in the
 pair_styles coul/cut, coul/long, and coul/debye. In this way the Coulomb
-interaction between ions is corrected at small distances r. The lower 
-limit of epsilon_D(r->0)=5.2 due to dielectric saturation <A HREF = "#Stiles">(Stiles)</A> 
-while the Coulomb interaction reaches its bulk limit by setting 
-epsilon_D(r->\infty)=epsilon, the bulk value of the solvent which is 78 
-for water at 298K.  
-</P>
-<P>Examples of the use of this type of Coulomb interaction include implicit 
-solvent simulations of salt ions 
-<A HREF = "#Lenart">(Lenart)</A> and of ionic surfactants <A HREF = "#Jusufi">(Jusufi)</A>.
+interaction between ions is corrected at small distances r. The lower
+limit of epsilon_D(r-&gt;0)=5.2 due to dielectric saturation <a class="reference internal" href="#stiles"><span>(Stiles)</span></a>
+while the Coulomb interaction reaches its bulk limit by setting
+epsilon_D(r-&gt;infty)=epsilon, the bulk value of the solvent which is 78
+for water at 298K.</p>
+<p>Examples of the use of this type of Coulomb interaction include implicit
+solvent simulations of salt ions
+<a class="reference internal" href="pair_gauss.html#lenart"><span>(Lenart)</span></a> and of ionic surfactants <a class="reference internal" href="pair_gauss.html#jusufi"><span>(Jusufi)</span></a>.
 Note that this potential is only reasonable for implicit solvent simulations
 and in combiantion with coul/cut or coul/long. It is also usually combined
-with gauss/cut, see <A HREF = "#Lenart">(Lenart)</A> or <A HREF = "#Jusufi">(Jusufi)</A>.  
-</P>
-<P>The following coefficients must be defined for each pair of atom
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the example
+with gauss/cut, see <a class="reference internal" href="pair_gauss.html#lenart"><span>(Lenart)</span></a> or <a class="reference internal" href="pair_gauss.html#jusufi"><span>(Jusufi)</span></a>.</p>
+<p>The following coefficients must be defined for each pair of atom
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the example
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands:
-</P>
-<UL><LI>epsilon (no units)
-<LI>r_me (distance units)
-<LI>sigma_e (distance units) 
-</UL>
-<P>The global cutoff (r_c) specified in the pair_style command is used.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>This pair style does not support parameter mixing. Coefficients must be given explicitly for each type of particle pairs. 
-</P>
-<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> shift
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands:</p>
+<ul class="simple">
+<li>epsilon (no units)</li>
+<li>r_me (distance units)</li>
+<li>sigma_e (distance units)</li>
+</ul>
+<p>The global cutoff (r_c) specified in the pair_style command is used.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>This pair style does not support parameter mixing. Coefficients must be given explicitly for each type of particle pairs.</p>
+<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
 option for the energy of the Gauss-potential portion of the pair
-interaction.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
-for this pair style.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+interaction.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
+for this pair style.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 tail option for adding long-range tail corrections to energy and
-pressure.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This style is part of the "user-misc" package.  It is only enabled
-if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#2_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-<A HREF = "pair_gauss.html">pair_style gauss/cut</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+pressure.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This style is part of the &#8220;user-misc&#8221; package.  It is only enabled
+if LAMMPS was built with that package.  See the <span class="xref std std-ref">Making LAMMPS</span> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>
+<a class="reference internal" href="pair_gauss.html"><em>pair_style gauss/cut</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="stiles"><strong>(Stiles)</strong> Stiles , Hubbard, and Kayser, J Chem Phys, 77,
+6189 (1982).</p>
+<p id="lenart"><strong>(Lenart)</strong> Lenart , Jusufi, and Panagiotopoulos, J Chem Phys, 126,
+044509 (2007).</p>
+<p id="jusufi"><strong>(Jusufi)</strong> Jusufi, Hynninen, and Panagiotopoulos, J Phys Chem B, 112,
+13783 (2008).</p>
+</div>
+</div>
 
-<A NAME = "Stiles"></A>
 
-<P><B>(Stiles)</B> Stiles , Hubbard, and Kayser, J Chem Phys, 77,
-6189 (1982).
-</P>
-<A NAME = "Lenart"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Lenart)</B> Lenart , Jusufi, and Panagiotopoulos, J Chem Phys, 126,
-044509 (2007).
-</P>
-<A NAME = "Jusufi"></A>
+  <hr/>
 
-<P><B>(Jusufi)</B> Jusufi, Hynninen, and Panagiotopoulos, J Phys Chem B, 112,
-13783 (2008).
-</P>
-</HTML>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
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+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
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\ No newline at end of file
diff --git a/doc/pair_cs.html b/doc/pair_cs.html
index 8cc7b4f091..247773cd8f 100644
--- a/doc/pair_cs.html
+++ b/doc/pair_cs.html
@@ -1,91 +1,266 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
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+  
+  <title>pair_style born/coul/long/cs command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
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+        
+
+        
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+        
+<div role="search">
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+    <input type="text" name="q" placeholder="Search docs" />
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+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>pair_style born/coul/long/cs command 
-</H3>
-<H3>pair_style buck/coul/long/cs command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style style args 
-</PRE>
-<UL><LI>style = <I>born/coul/long/cs</I> or <I>buck/coul/long/cs</I>
-<LI>args = list of arguments for a particular style 
-</UL>
-<PRE>  <I>born/coul/long/cs</I> args = cutoff (cutoff2)
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+      
+    <li>pair_style born/coul/long/cs command</li>
+      <li class="wy-breadcrumbs-aside">
+        
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+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-born-coul-long-cs-command">
+<span id="index-0"></span><h1>pair_style born/coul/long/cs command<a class="headerlink" href="#pair-style-born-coul-long-cs-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-buck-coul-long-cs-command">
+<h1>pair_style buck/coul/long/cs command<a class="headerlink" href="#pair-style-buck-coul-long-cs-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style style args
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>born/coul/long/cs</em> or <em>buck/coul/long/cs</em></li>
+<li>args = list of arguments for a particular style</li>
+</ul>
+<pre class="literal-block">
+<em>born/coul/long/cs</em> args = cutoff (cutoff2)
     cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <I>buck/coul/long/cs</I> args = cutoff (cutoff2)
+  <em>buck/coul/long/cs</em> args = cutoff (cutoff2)
     cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units) 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style born/coul/long/cs 10.0 8.0
-pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51 
-</PRE>
-<PRE>pair_style buck/coul/long/cs 10.0
+    cutoff2 = global cutoff for Coulombic (optional) (distance units)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style born/coul/long/cs 10.0 8.0
+pair_coeff 1 1 6.08 0.317 2.340 24.18 11.51
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style buck/coul/long/cs 10.0
 pair_style buck/coul/long/cs 10.0 8.0
 pair_coeff * * 100.0 1.5 200.0
-pair_coeff 1 1 100.0 1.5 200.0 9.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>These pair styles are designed to be used with the adiabatic
-core/shell model of <A HREF = "#MitchellFinchham">(Mitchell and Finchham)</A>.  See
-<A HREF = "Section_howto.html#howto_25">Section_howto 25</A> of the manual for an
-overview of the model as implemented in LAMMPS.
-</P>
-<P>These pair styles are identical to the <A HREF = "pair_born.html">pair_style
-born/coul/long</A> and <A HREF = "pair_buck.html">pair_style
-buck/coul/long</A> styles, except they correctly treat the
+pair_coeff 1 1 100.0 1.5 200.0 9.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>These pair styles are designed to be used with the adiabatic
+core/shell model of <a class="reference internal" href="#mitchellfinchham"><span>(Mitchell and Finchham)</span></a>.  See
+<a class="reference internal" href="Section_howto.html#howto-25"><span>Section_howto 25</span></a> of the manual for an
+overview of the model as implemented in LAMMPS.</p>
+<p>These pair styles are identical to the <a class="reference internal" href="pair_born.html"><em>pair_style born/coul/long</em></a> and <a class="reference internal" href="pair_buck.html"><em>pair_style buck/coul/long</em></a> styles, except they correctly treat the
 special case where the distance between two charged core and shell
 atoms in the same core/shell pair approach r = 0.0.  This needs
 special treatment when a long-range solver for Coulombic interactions
-is also used, i.e. via the <A HREF = "kspace_style.html">kspace_style</A> command.
-</P>
-<P>More specifically, the short-range Coulomb interaction between a core
+is also used, i.e. via the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command.</p>
+<p>More specifically, the short-range Coulomb interaction between a core
 and its shell should be turned off using the
-<A HREF = "special_bonds.html">special_bonds</A> command by setting the 1-2 weight
+<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command by setting the 1-2 weight
 to 0.0, which works because the core and shell atoms are bonded to
 each other.  This induces a long-range correction approximation which
-fails at small distances (~< 10e-8). Therefore, the Coulomb term which
+fails at small distances (~&lt; 10e-8). Therefore, the Coulomb term which
 is used to calculate the correction factor is extended by a minimal
 distance (r_min = 1.0-6) when the interaction between a core/shell
-pair is treated, as follows
-</P>
-<CENTER><IMG SRC = "Eqs/pair_cs.jpg">
-</CENTER>
-<P>where C is an energy-conversion constant, Qi and Qj are the charges on
+pair is treated, as follows</p>
+<img alt="_images/pair_cs.jpg" class="align-center" src="_images/pair_cs.jpg" />
+<p>where C is an energy-conversion constant, Qi and Qj are the charges on
 the core and shell, epsilon is the dielectric constant and r_min is the
-minimal distance. 
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>These pair styles are part of the CORESHELL package.  They are only
-enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_born.html">pair_style born</A>, 
-<A HREF = "pair_buck.html">pair_style buck</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+minimal distance.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>These pair styles are part of the CORESHELL package.  They are only
+enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_born.html"><em>pair_style born</em></a>,
+<a class="reference internal" href="pair_buck.html"><em>pair_style buck</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="mitchellfinchham"><strong>(Mitchell and Finchham)</strong> Mitchell, Finchham, J Phys Condensed Matter,
+5, 1031-1038 (1993).</p>
+</div>
+</div>
 
-<A NAME = "MitchellFinchham"></A>
 
-<P><B>(Mitchell and Finchham)</B> Mitchell, Finchham, J Phys Condensed Matter,
-5, 1031-1038 (1993).
-</P>
-</HTML>
+           </div>
+          </div>
+          <footer>
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+
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\ No newline at end of file
diff --git a/doc/pair_dipole.html b/doc/pair_dipole.html
index 6bce1d0def..20e689001a 100644
--- a/doc/pair_dipole.html
+++ b/doc/pair_dipole.html
@@ -1,286 +1,425 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
+  <title>pair_style lj/cut/dipole/cut command &mdash; LAMMPS 15 May 2015 version documentation</title>
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+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
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-
-
-<HR>
-
-<H3>pair_style lj/cut/dipole/cut command 
-</H3>
-<H3>pair_style lj/cut/dipole/cut/gpu command 
-</H3>
-<H3>pair_style lj/cut/dipole/cut/omp command 
-</H3>
-<H3>pair_style lj/sf/dipole/sf command 
-</H3>
-<H3>pair_style lj/sf/dipole/sf/gpu command 
-</H3>
-<H3>pair_style lj/sf/dipole/sf/omp command 
-</H3>
-<H3>pair_style lj/cut/dipole/long command 
-</H3>
-<H3>pair_style lj/long/dipole/long command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style lj/cut/dipole/cut cutoff (cutoff2)
+      
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+            <a href="Section_commands.html#comm">Commands</a>
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+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-lj-cut-dipole-cut-command">
+<span id="index-0"></span><h1>pair_style lj/cut/dipole/cut command<a class="headerlink" href="#pair-style-lj-cut-dipole-cut-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-dipole-cut-gpu-command">
+<h1>pair_style lj/cut/dipole/cut/gpu command<a class="headerlink" href="#pair-style-lj-cut-dipole-cut-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-dipole-cut-omp-command">
+<h1>pair_style lj/cut/dipole/cut/omp command<a class="headerlink" href="#pair-style-lj-cut-dipole-cut-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-sf-dipole-sf-command">
+<h1>pair_style lj/sf/dipole/sf command<a class="headerlink" href="#pair-style-lj-sf-dipole-sf-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-sf-dipole-sf-gpu-command">
+<h1>pair_style lj/sf/dipole/sf/gpu command<a class="headerlink" href="#pair-style-lj-sf-dipole-sf-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-sf-dipole-sf-omp-command">
+<h1>pair_style lj/sf/dipole/sf/omp command<a class="headerlink" href="#pair-style-lj-sf-dipole-sf-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-dipole-long-command">
+<h1>pair_style lj/cut/dipole/long command<a class="headerlink" href="#pair-style-lj-cut-dipole-long-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-long-dipole-long-command">
+<h1>pair_style lj/long/dipole/long command<a class="headerlink" href="#pair-style-lj-long-dipole-long-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/dipole/cut cutoff (cutoff2)
 pair_style lj/sf/dipole/sf cutoff (cutoff2)
 pair_style lj/cut/dipole/long cutoff (cutoff2)
-pair_style lj/long/dipole/long flag_lj flag_coul cutoff (cutoff2) 
-</PRE>
-<UL><LI>cutoff = global cutoff LJ (and Coulombic if only 1 arg) (distance units) 
-
-<LI>cutoff2 = global cutoff for Coulombic and dipole (optional) (distance units) 
-
-<LI>flag_lj = <I>long</I> or <I>cut</I> or <I>off</I> 
-
-<PRE>  <I>long</I> = use long-range damping on dispersion 1/r^6 term
-  <I>cut</I> = use a cutoff on dispersion 1/r^6 term
-  <I>off</I> = omit disperion 1/r^6 term entirely 
-</PRE>
-<LI>flag_coul = <I>long</I> or <I>off</I> 
-
-<PRE>  <I>long</I> = use long-range damping on Coulombic 1/r and point-dipole terms
-  <I>off</I> = omit Coulombic and point-dipole terms entirely 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style lj/cut/dipole/cut 10.0
-pair_coeff * * 1.0 1.0 
-pair_coeff 2 3 1.0 1.0 2.5 4.0 
-</PRE>
-<PRE>pair_style lj/sf/dipole/sf 9.0
-pair_coeff * * 1.0 1.0 
-pair_coeff 2 3 1.0 1.0 2.5 4.0 
-</PRE>
-<PRE>pair_style lj/cut/dipole/long 10.0
-pair_coeff * * 1.0 1.0 
-pair_coeff 2 3 1.0 1.0 2.5 4.0 
-</PRE>
-<PRE>pair_style lj/long/dipole/long long long 3.5 10.0
-pair_coeff * * 1.0 1.0 
-pair_coeff 2 3 1.0 1.0 2.5 4.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>lj/cut/dipole/cut</I> computes interactions between pairs of particles
+pair_style lj/long/dipole/long flag_lj flag_coul cutoff (cutoff2)
+</pre></div>
+</div>
+<ul class="simple">
+<li>cutoff = global cutoff LJ (and Coulombic if only 1 arg) (distance units)</li>
+<li>cutoff2 = global cutoff for Coulombic and dipole (optional) (distance units)</li>
+<li>flag_lj = <em>long</em> or <em>cut</em> or <em>off</em></li>
+</ul>
+<pre class="literal-block">
+<em>long</em> = use long-range damping on dispersion 1/r^6 term
+  <em>cut</em> = use a cutoff on dispersion 1/r^6 term
+  <em>off</em> = omit disperion 1/r^6 term entirely
+</pre>
+<ul class="simple">
+<li>flag_coul = <em>long</em> or <em>off</em></li>
+</ul>
+<pre class="literal-block">
+<em>long</em> = use long-range damping on Coulombic 1/r and point-dipole terms
+  <em>off</em> = omit Coulombic and point-dipole terms entirely
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/dipole/cut 10.0
+pair_coeff * * 1.0 1.0
+pair_coeff 2 3 1.0 1.0 2.5 4.0
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/sf/dipole/sf 9.0
+pair_coeff * * 1.0 1.0
+pair_coeff 2 3 1.0 1.0 2.5 4.0
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/dipole/long 10.0
+pair_coeff * * 1.0 1.0
+pair_coeff 2 3 1.0 1.0 2.5 4.0
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/long/dipole/long long long 3.5 10.0
+pair_coeff * * 1.0 1.0
+pair_coeff 2 3 1.0 1.0 2.5 4.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>lj/cut/dipole/cut</em> computes interactions between pairs of particles
 that each have a charge and/or a point dipole moment.  In addition to
 the usual Lennard-Jones interaction between the particles (Elj) the
 charge-charge (Eqq), charge-dipole (Eqp), and dipole-dipole (Epp)
 interactions are computed by these formulas for the energy (E), force
-(F), and torque (T) between particles I and J.
-</P>
-<CENTER><IMG SRC = "Eqs/pair_dipole.jpg">
-</CENTER>
-<P>where qi and qj are the charges on the two particles, pi and pj are
+(F), and torque (T) between particles I and J.</p>
+<img alt="_images/pair_dipole.jpg" class="align-center" src="_images/pair_dipole.jpg" />
+<p>where qi and qj are the charges on the two particles, pi and pj are
 the dipole moment vectors of the two particles, r is their separation
 distance, and the vector r = Ri - Rj is the separation vector between
 the two particles.  Note that Eqq and Fqq are simply Coulombic energy
 and force, Fij = -Fji as symmetric forces, and Tij != -Tji since the
 torques do not act symmetrically.  These formulas are discussed in
-<A HREF = "#Allen">(Allen)</A> and in <A HREF = "#Toukmaji">(Toukmaji)</A>.
-</P>
-<P>Style <I>lj/sf/dipole/sf</I> computes "shifted-force" interactions between
+<a class="reference internal" href="pair_gayberne.html#allen"><span>(Allen)</span></a> and in <a class="reference internal" href="#toukmaji"><span>(Toukmaji)</span></a>.</p>
+<p>Style <em>lj/sf/dipole/sf</em> computes &#8220;shifted-force&#8221; interactions between
 pairs of particles that each have a charge and/or a point dipole
 moment. In general, a shifted-force potential is a (sligthly) modified
 potential containing extra terms that make both the energy and its
 derivative go to zero at the cutoff distance; this removes
 (cutoff-related) problems in energy conservation and any numerical
-instability in the equations of motion <A HREF = "#Allen">(Allen)</A>. Shifted-force
+instability in the equations of motion <a class="reference internal" href="pair_gayberne.html#allen"><span>(Allen)</span></a>. Shifted-force
 interactions for the Lennard-Jones (E_LJ), charge-charge (Eqq),
 charge-dipole (Eqp), dipole-charge (Epq) and dipole-dipole (Epp)
 potentials are computed by these formulas for the energy (E), force
-(F), and torque (T) between particles I and J:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_dipole_sf.jpg">
-</CENTER>
-<CENTER><IMG SRC = "Eqs/pair_dipole_sf2.jpg">
-</CENTER>
-<P>where epsilon and sigma are the standard LJ parameters, r_c is the
+(F), and torque (T) between particles I and J:</p>
+<img alt="_images/pair_dipole_sf.jpg" class="align-center" src="_images/pair_dipole_sf.jpg" />
+<img alt="_images/pair_dipole_sf2.jpg" class="align-center" src="_images/pair_dipole_sf2.jpg" />
+<p>where epsilon and sigma are the standard LJ parameters, r_c is the
 cutoff, qi and qj are the charges on the two particles, pi and pj are
 the dipole moment vectors of the two particles, r is their separation
 distance, and the vector r = Ri - Rj is the separation vector between
 the two particles.  Note that Eqq and Fqq are simply Coulombic energy
 and force, Fij = -Fji as symmetric forces, and Tij != -Tji since the
 torques do not act symmetrically.  The shifted-force formula for the
-Lennard-Jones potential is reported in <A HREF = "#Stoddard">(Stoddard)</A>.  The
+Lennard-Jones potential is reported in <a class="reference internal" href="#stoddard"><span>(Stoddard)</span></a>.  The
 original (unshifted) formulas for the electrostatic potentials, forces
-and torques can be found in <A HREF = "#Price">(Price)</A>.  The shifted-force
+and torques can be found in <a class="reference internal" href="#price"><span>(Price)</span></a>.  The shifted-force
 electrostatic potentials have been obtained by applying equation 5.13
-of <A HREF = "#Allen">(Allen)</A>. The formulas for the corresponding forces and
-torques have been obtained by applying the 'chain rule' as in appendix
-C.3 of <A HREF = "#Allen">(Allen)</A>.
-</P>
-<P>If one cutoff is specified in the pair_style command, it is used for
+of <a class="reference internal" href="pair_gayberne.html#allen"><span>(Allen)</span></a>. The formulas for the corresponding forces and
+torques have been obtained by applying the &#8216;chain rule&#8217; as in appendix
+C.3 of <a class="reference internal" href="pair_gayberne.html#allen"><span>(Allen)</span></a>.</p>
+<p>If one cutoff is specified in the pair_style command, it is used for
 both the LJ and Coulombic (q,p) terms.  If two cutoffs are specified,
 they are used as cutoffs for the LJ and Coulombic (q,p) terms
-respectively.
-</P>
-<P>Style <I>lj/cut/dipole/long</I> computes long-range point-dipole
-interactions as discussed in <A HREF = "#Toukmaji">(Toukmaji)</A>. Dipole-dipole,
+respectively.</p>
+<p>Style <em>lj/cut/dipole/long</em> computes long-range point-dipole
+interactions as discussed in <a class="reference internal" href="#toukmaji"><span>(Toukmaji)</span></a>. Dipole-dipole,
 dipole-charge, and charge-charge interactions are all supported, along
 with the standard 12/6 Lennard-Jones interactions, which are computed
-with a cutoff.  A <A HREF = "kspace_style.html">kspace_style</A> must be defined to
-use this pair style.  Currently, only <A HREF = "kspace_style.html">kspace_style
-ewald/disp</A> support long-range point-dipole
-interactions.
-</P>
-<P>Style <I>lj/long/dipole/long</I> also computes point-dipole interactions as
-discussed in <A HREF = "#Toukmaji">(Toukmaji)</A>. Long-range dipole-dipole,
+with a cutoff.  A <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> must be defined to
+use this pair style.  Currently, only <a class="reference internal" href="kspace_style.html"><em>kspace_style ewald/disp</em></a> support long-range point-dipole
+interactions.</p>
+<p>Style <em>lj/long/dipole/long</em> also computes point-dipole interactions as
+discussed in <a class="reference internal" href="#toukmaji"><span>(Toukmaji)</span></a>. Long-range dipole-dipole,
 dipole-charge, and charge-charge interactions are all supported, along
 with the standard 12/6 Lennard-Jones interactions.  LJ interactions
-can be cutoff or long-ranged.
-</P>
-<P>For style <I>lj/long/dipole/long</I>, if <I>flag_lj</I> is set to <I>long</I>, no
+can be cutoff or long-ranged.</p>
+<p>For style <em>lj/long/dipole/long</em>, if <em>flag_lj</em> is set to <em>long</em>, no
 cutoff is used on the LJ 1/r^6 dispersion term.  The long-range
-portion is calculated by using the <A HREF = "kspace_style.html">kspace_style
-ewald_disp</A> command.  The specified LJ cutoff then
+portion is calculated by using the <a class="reference internal" href="kspace_style.html"><em>kspace_style ewald_disp</em></a> command.  The specified LJ cutoff then
 determines which portion of the LJ interactions are computed directly
 by the pair potential versus which part is computed in reciprocal
-space via the Kspace style.  If <I>flag_lj</I> is set to <I>cut</I>, the LJ
-interactions are simply cutoff, as with <A HREF = "pair_lj.html">pair_style
-lj/cut</A>.  If <I>flag_lj</I> is set to <I>off</I>, LJ interactions
-are not computed at all.
-</P>
-<P>If <I>flag_coul</I> is set to <I>long</I>, no cutoff is used on the Coulombic or
+space via the Kspace style.  If <em>flag_lj</em> is set to <em>cut</em>, the LJ
+interactions are simply cutoff, as with <a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut</em></a>.  If <em>flag_lj</em> is set to <em>off</em>, LJ interactions
+are not computed at all.</p>
+<p>If <em>flag_coul</em> is set to <em>long</em>, no cutoff is used on the Coulombic or
 dipole interactions.  The long-range portion is calculated by using
-<I>ewald_disp</I> of the <A HREF = "kspace_style.html">kspace_style</A> command. If
-<I>flag_coul</I> is set to <I>off</I>, Coulombic and dipole interactions are not
-computed at all.
-</P>
-<P>Atoms with dipole moments should be integrated using the <A HREF = "fix_nve_sphere.html">fix
-nve/sphere update dipole</A> command to rotate the
-dipole moments.  The <I>omega</I> option on the <A HREF = "fix_langevin.html">fix
-langevin</A> command can be used to thermostat the
-rotational motion.  The <A HREF = "compute_temp_sphere.html">compute temp/sphere</A>
+<em>ewald_disp</em> of the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command. If
+<em>flag_coul</em> is set to <em>off</em>, Coulombic and dipole interactions are not
+computed at all.</p>
+<p>Atoms with dipole moments should be integrated using the <a class="reference internal" href="fix_nve_sphere.html"><em>fix nve/sphere update dipole</em></a> command to rotate the
+dipole moments.  The <em>omega</em> option on the <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> command can be used to thermostat the
+rotational motion.  The <a class="reference internal" href="compute_temp_sphere.html"><em>compute temp/sphere</em></a>
 command can be used to monitor the temperature, since it includes
-rotational degrees of freedom.  The <A HREF = "atom_style.html">atom_style
-dipole</A> command should be used since it defines the
+rotational degrees of freedom.  The <a class="reference internal" href="atom_style.html"><em>atom_style dipole</em></a> command should be used since it defines the
 point dipoles and their rotational state.  The magnitude of the dipole
 moment for each type of particle can be defined by the
-<A HREF = "dipole.html">dipole</A> command or in the "Dipoles" section of the data
-file read in by the <A HREF = "read_data.html">read_data</A> command.  Their initial
-orientation can be defined by the <A HREF = "set.html">set dipole</A> command or in
-the "Atoms" section of the data file.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+<code class="xref doc docutils literal"><span class="pre">dipole</span></code> command or in the &#8220;Dipoles&#8221; section of the data
+file read in by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command.  Their initial
+orientation can be defined by the <a class="reference internal" href="set.html"><em>set dipole</em></a> command or in
+the &#8220;Atoms&#8221; section of the data file.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands, or by mixing as described below:
-</P>
-<UL><LI>epsilon (energy units)
-<LI>sigma (distance units)
-<LI>cutoff1 (distance units)
-<LI>cutoff2 (distance units) 
-</UL>
-<P>The latter 2 coefficients are optional.  If not specified, the global
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands, or by mixing as described below:</p>
+<ul class="simple">
+<li>epsilon (energy units)</li>
+<li>sigma (distance units)</li>
+<li>cutoff1 (distance units)</li>
+<li>cutoff2 (distance units)</li>
+</ul>
+<p>The latter 2 coefficients are optional.  If not specified, the global
 LJ and Coulombic cutoffs specified in the pair_style command are used.
 If only one cutoff is specified, it is used as the cutoff for both LJ
 and Coulombic interactions for this type pair.  If both coefficients
 are specified, they are used as the LJ and Coulombic cutoffs for this
-type pair.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+type pair.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distances for this pair style can be mixed.  The default
-mix value is <I>geometric</I>.  See the "pair_modify" command for details.
-</P>
-<P>For atom type pairs I,J and I != J, the A, sigma, d1, and d2
+mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command for details.</p>
+<p>For atom type pairs I,J and I != J, the A, sigma, d1, and d2
 coefficients and cutoff distance for this pair style can be mixed.  A
 is an energy value mixed like a LJ epsilon.  D1 and d2 are distance
 values and are mixed like sigma.  The default mix value is
-<I>geometric</I>.  See the "pair_modify" command for details.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A> 
+<em>geometric</em>.  See the &#8220;pair_modify&#8221; command for details.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 shift option for the energy of the Lennard-Jones portion of the pair
-interaction; such energy goes to zero at the cutoff by construction.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
-for this pair style.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+interaction; such energy goes to zero at the cutoff by construction.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
+for this pair style.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 tail option for adding long-range tail corrections to energy and
-pressure.
-</P>
-<P>This pair style writes its information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>The <I>lj/cut/dipole/cut</I>, <I>lj/cut/dipole/long</I>, and
-<I>lj/long/dipole/long</I> styles are part of the DIPOLE package.  They are
-only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>The <I>lj/sf/dipole/sf</I> style is part of the USER-MISC package.  It is
-only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>Using dipole pair styles with <I>electron</I> <A HREF = "units.html">units</A> is not
-currently supported.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+pressure.</p>
+<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>The <em>lj/cut/dipole/cut</em>, <em>lj/cut/dipole/long</em>, and
+<em>lj/long/dipole/long</em> styles are part of the DIPOLE package.  They are
+only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>The <em>lj/sf/dipole/sf</em> style is part of the USER-MISC package.  It is
+only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>Using dipole pair styles with <em>electron</em> <a class="reference internal" href="units.html"><em>units</em></a> is not
+currently supported.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="allen"><strong>(Allen)</strong> Allen and Tildesley, Computer Simulation of Liquids,
+Clarendon Press, Oxford, 1987.</p>
+<p id="toukmaji"><strong>(Toukmaji)</strong> Toukmaji, Sagui, Board, and Darden, J Chem Phys, 113,
+10913 (2000).</p>
+<p id="stoddard"><strong>(Stoddard)</strong> Stoddard and Ford, Phys Rev A, 8, 1504 (1973).</p>
+<p id="price"><strong>(Price)</strong> Price, Stone and Alderton, Mol Phys, 52, 987 (1984).</p>
+</div>
+</div>
 
-<A NAME = "Allen"></A>
 
-<P><B>(Allen)</B> Allen and Tildesley, Computer Simulation of Liquids,
-Clarendon Press, Oxford, 1987.
-</P>
-<A NAME = "Toukmaji"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Toukmaji)</B> Toukmaji, Sagui, Board, and Darden, J Chem Phys, 113,
-10913 (2000).
-</P>
-<A NAME = "Stoddard"></A>
+  <hr/>
 
-<P><B>(Stoddard)</B> Stoddard and Ford, Phys Rev A, 8, 1504 (1973).
-</P>
-<A NAME = "Price"></A>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
 
-<P><B>(Price)</B> Price, Stone and Alderton, Mol Phys, 52, 987 (1984).
-</P>
-</HTML>
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
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diff --git a/doc/pair_dpd.html b/doc/pair_dpd.html
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>pair_style dpd command 
-</H3>
-<H3>pair_style dpd/gpu command 
-</H3>
-<H3>pair_style dpd/omp command 
-</H3>
-<H3>pair_style dpd/tstat command 
-</H3>
-<H3>pair_style dpd/tstat/gpu command 
-</H3>
-<H3>pair_style dpd/tstat/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style dpd T cutoff seed
-pair_style dpd/tstat Tstart Tstop cutoff seed 
-</PRE>
-<UL><LI>T = temperature (temperature units)
-<LI>Tstart,Tstop = desired temperature at start/end of run (temperature units)
-<LI>cutoff = global cutoff for DPD interactions (distance units)
-<LI>seed = random # seed (positive integer) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style dpd 1.0 2.5 34387
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style dpd command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-dpd-command">
+<span id="index-0"></span><h1>pair_style dpd command<a class="headerlink" href="#pair-style-dpd-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-dpd-gpu-command">
+<h1>pair_style dpd/gpu command<a class="headerlink" href="#pair-style-dpd-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-dpd-omp-command">
+<h1>pair_style dpd/omp command<a class="headerlink" href="#pair-style-dpd-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-dpd-tstat-command">
+<h1>pair_style dpd/tstat command<a class="headerlink" href="#pair-style-dpd-tstat-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-dpd-tstat-gpu-command">
+<h1>pair_style dpd/tstat/gpu command<a class="headerlink" href="#pair-style-dpd-tstat-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-dpd-tstat-omp-command">
+<h1>pair_style dpd/tstat/omp command<a class="headerlink" href="#pair-style-dpd-tstat-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style dpd T cutoff seed
+pair_style dpd/tstat Tstart Tstop cutoff seed
+</pre></div>
+</div>
+<ul class="simple">
+<li>T = temperature (temperature units)</li>
+<li>Tstart,Tstop = desired temperature at start/end of run (temperature units)</li>
+<li>cutoff = global cutoff for DPD interactions (distance units)</li>
+<li>seed = random # seed (positive integer)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style dpd 1.0 2.5 34387
 pair_coeff * * 3.0 1.0
-pair_coeff 1 1 3.0 1.0 1.0 
-</PRE>
-<PRE>pair_style dpd/tstat 1.0 1.0 2.5 34387
+pair_coeff 1 1 3.0 1.0 1.0
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style dpd/tstat 1.0 1.0 2.5 34387
 pair_coeff * * 1.0
-pair_coeff 1 1 1.0 1.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>dpd</I> computes a force field for dissipative particle dynamics
-(DPD) following the exposition in <A HREF = "#Groot">(Groot)</A>.
-</P>
-<P>Style <I>dpd/tstat</I> invokes a DPD thermostat on pairwise interactions,
+pair_coeff 1 1 1.0 1.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>dpd</em> computes a force field for dissipative particle dynamics
+(DPD) following the exposition in <a class="reference internal" href="#groot"><span>(Groot)</span></a>.</p>
+<p>Style <em>dpd/tstat</em> invokes a DPD thermostat on pairwise interactions,
 which is equivalent to the non-conservative portion of the DPD force
 field.  This pair-wise thermostat can be used in conjunction with any
-<A HREF = "pair_style.html">pair style</A>, and in leiu of per-particle thermostats
-like <A HREF = "fix_langevin.html">fix langevin</A> or ensemble thermostats like
-Nose Hoover as implemented by <A HREF = "fix_nh.html">fix nvt</A>.  To use
-<I>dpd/stat</I> as a thermostat for another pair style, use the <A HREF = "pair_hybrid.html">pair_style
-hybrid/overlay</A> command to compute both the desired
-pair interaction and the thermostat for each pair of particles.
-</P>
-<P>For style <I>dpd</I>, the force on atom I due to atom J is given as a sum
-of 3 terms
-</P>
-<CENTER><IMG SRC = "Eqs/pair_dpd.jpg">
-</CENTER>
-<P>where Fc is a conservative force, Fd is a dissipative force, and Fr is
+<a class="reference internal" href="pair_style.html"><em>pair style</em></a>, and in leiu of per-particle thermostats
+like <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> or ensemble thermostats like
+Nose Hoover as implemented by <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>.  To use
+<em>dpd/stat</em> as a thermostat for another pair style, use the <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid/overlay</em></a> command to compute both the desired
+pair interaction and the thermostat for each pair of particles.</p>
+<p>For style <em>dpd</em>, the force on atom I due to atom J is given as a sum
+of 3 terms</p>
+<img alt="_images/pair_dpd.jpg" class="align-center" src="_images/pair_dpd.jpg" />
+<p>where Fc is a conservative force, Fd is a dissipative force, and Fr is
 a random force.  Rij is a unit vector in the direction Ri - Rj, Vij is
 the vector difference in velocities of the two atoms = Vi - Vj, alpha
 is a Gaussian random number with zero mean and unit variance, dt is
 the timestep size, and w(r) is a weighting factor that varies between
 0 and 1.  Rc is the cutoff.  Sigma is set equal to sqrt(2 Kb T gamma),
 where Kb is the Boltzmann constant and T is the temperature parameter
-in the pair_style command.
-</P>
-<P>For style <I>dpd/tstat</I>, the force on atom I due to atom J is the same
+in the pair_style command.</p>
+<p>For style <em>dpd/tstat</em>, the force on atom I due to atom J is the same
 as the above equation, except that the conservative Fc term is
 dropped.  Also, during the run, T is set each timestep to a ramped
-value from Tstart to Tstop.
-</P>
-<P>For style <I>dpd</I>, the pairwise energy associated with style <I>dpd</I> is
+value from Tstart to Tstop.</p>
+<p>For style <em>dpd</em>, the pairwise energy associated with style <em>dpd</em> is
 only due to the conservative force term Fc, and is shifted to be zero
 at the cutoff distance Rc.  The pairwise virial is calculated using
-all 3 terms.  For style <I>dpd/tstat</I> there is no pairwise energy, but
-the last two terms of the formula make a contribution to the virial.
-</P>
-<P>For style <I>dpd</I>, the following coefficients must be defined for each
-pair of atoms types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in
+all 3 terms.  For style <em>dpd/tstat</em> there is no pairwise energy, but
+the last two terms of the formula make a contribution to the virial.</p>
+<p>For style <em>dpd</em>, the following coefficients must be defined for each
+pair of atoms types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in
 the examples above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands:
-</P>
-<UL><LI>A (force units)
-<LI>gamma (force/velocity units)
-<LI>cutoff (distance units) 
-</UL>
-<P>The last coefficient is optional.  If not specified, the global DPD
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands:</p>
+<ul class="simple">
+<li>A (force units)</li>
+<li>gamma (force/velocity units)</li>
+<li>cutoff (distance units)</li>
+</ul>
+<p>The last coefficient is optional.  If not specified, the global DPD
 cutoff is used.  Note that sigma is set equal to sqrt(2 T gamma),
-where T is the temperature set by the <A HREF = "pair_style.html">pair_style</A>
-command so it does not need to be specified.
-</P>
-<P>For style <I>dpd/tstat</I>, the coefficiencts defined for each pair of
-atoms types via the <A HREF = "pair_coeff.html">pair_coeff</A> command is the same,
-except that A is not included.
-</P>
-<P>The GPU-accelerated versions of these styles are implemented based on
-the work of <A HREF = "#Afshar">(Afshar)</A> and <A HREF = "#Phillips">(Phillips)</A>.
-</P>
-<P>IMPORTANT NOTE: If you are modeling DPD polymer chains, you may want
-to use the <A HREF = "pair_srp.html">pair_style srp</A> command in conjuction with
+where T is the temperature set by the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a>
+command so it does not need to be specified.</p>
+<p>For style <em>dpd/tstat</em>, the coefficiencts defined for each pair of
+atoms types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command is the same,
+except that A is not included.</p>
+<p>The GPU-accelerated versions of these styles are implemented based on
+the work of <a class="reference internal" href="#afshar"><span>(Afshar)</span></a> and <a class="reference internal" href="#phillips"><span>(Phillips)</span></a>.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you are modeling DPD polymer chains, you may want
+to use the <a class="reference internal" href="pair_srp.html"><em>pair_style srp</em></a> command in conjuction with
 these pair styles.  It is a soft segmental repulsive potential (SRP)
-that can prevent DPD polymer chains from crossing each other.
-</P>
-<P>IMPORTANT NOTE: The virial calculation for pressure when using this
+that can prevent DPD polymer chains from crossing each other.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The virial calculation for pressure when using this
 pair style includes all the components of force listed above,
-including the random force.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+including the random force.</p>
+</div>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>These pair styles do not support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.
-</P>
-<P>These pair styles do not support the <A HREF = "pair_modify.html">pair_modify</A>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>These pair styles do not support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.</p>
+<p>These pair styles do not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 shift option for the energy of the pair interaction.  Note that as
 discussed above, the energy due to the conservative Fc term is already
-shifted to be 0.0 at the cutoff distance Rc.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
-for these pair styles.
-</P>
-<P>These pair style do not support the <A HREF = "pair_modify.html">pair_modify</A>
+shifted to be 0.0 at the cutoff distance Rc.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
+for these pair styles.</p>
+<p>These pair style do not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 tail option for adding long-range tail corrections to energy and
-pressure.
-</P>
-<P>These pair styles writes their information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
+pressure.</p>
+<p>These pair styles writes their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
 to be specified in an input script that reads a restart file.  Note
 that the user-specified random number seed is stored in the restart
 file, so when a simulation is restarted, each processor will
 re-initialize its random number generator the same way it did
 initially.  This means the random forces will be random, but will not
 be the same as they would have been if the original simulation had
-continued past the restart time.
-</P>
-<P>These pair styles can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  They do not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<P>The <I>dpd/tstat</I> style can ramp its target temperature over multiple
-runs, using the <I>start</I> and <I>stop</I> keywords of the <A HREF = "run.html">run</A>
-command.  See the <A HREF = "run.html">run</A> command for details of how to do
-this.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>The default frequency for rebuilding neighbor lists is every 10 steps
-(see the <A HREF = "neigh_modify.html">neigh_modify</A> command). This may be too
-infrequent for style <I>dpd</I> simulations since particles move rapidly
+continued past the restart time.</p>
+<p>These pair styles can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+<p>The <em>dpd/tstat</em> style can ramp its target temperature over multiple
+runs, using the <em>start</em> and <em>stop</em> keywords of the <a class="reference internal" href="run.html"><em>run</em></a>
+command.  See the <a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do
+this.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>The default frequency for rebuilding neighbor lists is every 10 steps
+(see the <a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a> command). This may be too
+infrequent for style <em>dpd</em> simulations since particles move rapidly
 and can overlap by large amounts.  If this setting yields a non-zero
-number of "dangerous" reneighborings (printed at the end of a
+number of &#8220;dangerous&#8221; reneighborings (printed at the end of a
 simulation), you should experiment with forcing reneighboring more
-often and see if system energies/trajectories change.
-</P>
-<P>These pair styles requires you to use the <A HREF = "comm_modify.html">comm_modify vel
-yes</A> command so that velocites are stored by ghost
-atoms.
-</P>
-<P>These pair styles will not restart exactly when using the
-<A HREF = "read_restart.html">read_restart</A> command, though they should provide
+often and see if system energies/trajectories change.</p>
+<p>These pair styles requires you to use the <a class="reference internal" href="comm_modify.html"><em>comm_modify vel yes</em></a> command so that velocites are stored by ghost
+atoms.</p>
+<p>These pair styles will not restart exactly when using the
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command, though they should provide
 statistically similar results.  This is because the forces they
 compute depend on atom velocities.  See the
-<A HREF = "read_restart.html">read_restart</A> command for more details.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "fix_nh.html">fix nvt</A>, <A HREF = "fix_langevin.html">fix
-langevin</A>, <A HREF = "pair_srp.html">pair_style srp</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for more details.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>, <a class="reference internal" href="pair_srp.html"><em>pair_style srp</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="groot"><strong>(Groot)</strong> Groot and Warren, J Chem Phys, 107, 4423-35 (1997).</p>
+<p id="afshar"><strong>(Afshar)</strong> Afshar, F. Schmid, A. Pishevar, S. Worley, Comput Phys
+Comm, 184, 1119-1128 (2013).</p>
+<p id="phillips"><strong>(Phillips)</strong> C. L. Phillips, J. A. Anderson, S. C. Glotzer, Comput
+Phys Comm, 230, 7191-7201 (2011).</p>
+</div>
+</div>
 
-<A NAME = "Groot"></A>
 
-<P><B>(Groot)</B> Groot and Warren, J Chem Phys, 107, 4423-35 (1997).
-</P>
-<A NAME = "Afshar"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Afshar)</B> Afshar, F. Schmid, A. Pishevar, S. Worley, Comput Phys
-Comm, 184, 1119-1128 (2013).
-</P>
-<A NAME = "Phillips"></A>
+  <hr/>
 
-<P><B>(Phillips)</B> C. L. Phillips, J. A. Anderson, S. C. Glotzer, Comput
-Phys Comm, 230, 7191-7201 (2011).
-</P>
-</HTML>
+  <div role="contentinfo">
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+        &copy; Copyright .
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diff --git a/doc/pair_dsmc.html b/doc/pair_dsmc.html
index f21cefe8c7..8a974e9c9b 100644
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+++ b/doc/pair_dsmc.html
@@ -1,154 +1,316 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>pair_style dsmc command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style dsmc max_cell_size seed weighting Tref Nrecompute Nsample 
-</PRE>
-<UL><LI>max_cell_size = global maximum cell size for DSMC interactions (distance units) 
-<LI>seed = random # seed (positive integer) 
-<LI>weighting = macroparticle weighting
-<LI>Tref = reference temperature (temperature units)
-<LI>Nrecompute = recompute v*sigma_max every this many timesteps (timesteps)
-<LI>Nsample = sample this many times in recomputing v*sigma_max 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style dsmc 2.5 34387 10 1.0 100 20
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style dsmc command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-dsmc-command">
+<span id="index-0"></span><h1>pair_style dsmc command<a class="headerlink" href="#pair-style-dsmc-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style dsmc max_cell_size seed weighting Tref Nrecompute Nsample
+</pre></div>
+</div>
+<ul class="simple">
+<li>max_cell_size = global maximum cell size for DSMC interactions (distance units)</li>
+<li>seed = random # seed (positive integer)</li>
+<li>weighting = macroparticle weighting</li>
+<li>Tref = reference temperature (temperature units)</li>
+<li>Nrecompute = recompute v*sigma_max every this many timesteps (timesteps)</li>
+<li>Nsample = sample this many times in recomputing v*sigma_max</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style dsmc 2.5 34387 10 1.0 100 20
 pair_coeff * * 1.0
-pair_coeff 1 1 1.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>dsmc</I> computes collisions between pairs of particles for a
+pair_coeff 1 1 1.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>dsmc</em> computes collisions between pairs of particles for a
 direct simulation Monte Carlo (DSMC) model following the exposition in
-<A HREF = "#Bird">(Bird)</A>.  Each collision resets the velocities of the two
+<a class="reference internal" href="#bird"><span>(Bird)</span></a>.  Each collision resets the velocities of the two
 particles involved.  The number of pairwise collisions for each pair
 or particle types and the length scale within which they occur are
 determined by the parameters of the pair_style and pair_coeff
-commands.
-</P>
-<P>Stochastic collisions are performed using the variable hard sphere
-(VHS) approach, with the user-defined <I>max_cell_size</I> value used as
+commands.</p>
+<p>Stochastic collisions are performed using the variable hard sphere
+(VHS) approach, with the user-defined <em>max_cell_size</em> value used as
 the maximum DSMC cell size, and reference cross-sections for
-collisions given using the pair_coeff command.
-</P>
-<P>There is no pairwise energy or virial contributions associated with
-this pair style.
-</P>
-<P>The following coefficient must be defined for each pair of atoms types
-via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples above,
+collisions given using the pair_coeff command.</p>
+<p>There is no pairwise energy or virial contributions associated with
+this pair style.</p>
+<p>The following coefficient must be defined for each pair of atoms types
+via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples above,
 or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands:
-</P>
-<UL><LI>sigma (area units, i.e. distance-squared) 
-</UL>
-<P>The global DSMC <I>max_cell_size</I> determines the maximum cell length
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands:</p>
+<ul class="simple">
+<li>sigma (area units, i.e. distance-squared)</li>
+</ul>
+<p>The global DSMC <em>max_cell_size</em> determines the maximum cell length
 used in the DSMC calculation.  A structured mesh is overlayed on the
 simulation box such that an integer number of cells are created in
-each direction for each processor's sub-domain.  Cell lengths are
-adjusted up to the user-specified maximum cell size.
-</P>
-<HR>
-
-<P>To perform a DSMC simulation with LAMMPS, several additional options
+each direction for each processor&#8217;s sub-domain.  Cell lengths are
+adjusted up to the user-specified maximum cell size.</p>
+<hr class="docutils" />
+<p>To perform a DSMC simulation with LAMMPS, several additional options
 should be set in your input script, though LAMMPS does not check for
-these settings.
-</P>
-<P>Since this pair style does not compute particle forces, you should use
-the "fix nve/noforce" time integration fix for the DSMC particles,
-e.g.
-</P>
-<PRE>fix 1 all nve/noforce 
-</PRE>
-<P>This pair style assumes that all particles will communicated to
+these settings.</p>
+<p>Since this pair style does not compute particle forces, you should use
+the &#8220;fix nve/noforce&#8221; time integration fix for the DSMC particles,
+e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>fix 1 all nve/noforce
+</pre></div>
+</div>
+<p>This pair style assumes that all particles will communicated to
 neighboring processors every timestep as they move.  This makes it
 possible to perform all collisions between pairs of particles that are
 on the same processor.  To ensure this occurs, you should use
-these commands:
-</P>
-<PRE>neighbor 0.0 bin
+these commands:</p>
+<div class="highlight-python"><div class="highlight"><pre>neighbor 0.0 bin
 neigh_modify every 1 delay 0 check no
 atom_modify sort 0 0.0
-communicate single cutoff 0.0 
-</PRE>
-<P>These commands ensure that LAMMPS communicates particles to
+communicate single cutoff 0.0
+</pre></div>
+</div>
+<p>These commands ensure that LAMMPS communicates particles to
 neighboring processors every timestep and that no ghost atoms are
 created.  The output statistics for a simulation run should indicate
-there are no ghost particles or neighbors.
-</P>
-<P>In order to get correct DSMC collision statistics, users should
-specify a Gaussian velocity distribution when populating the 
+there are no ghost particles or neighbors.</p>
+<p>In order to get correct DSMC collision statistics, users should
+specify a Gaussian velocity distribution when populating the
 simulation domain. Note that the default velocity distribution is
 uniform, which will not give good DSMC collision rates. Specify
-"dist gaussian" when using the <A HREF = "velocity.html">velocity</A> command 
-as in the following:
-</P>
-<PRE>velocity all create 594.6 87287 loop geom dist gaussian 
-</PRE>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>This pair style does not support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift option for the energy of the pair interaction.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
-for this pair style.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+&#8220;dist gaussian&#8221; when using the <a class="reference internal" href="velocity.html"><em>velocity</em></a> command
+as in the following:</p>
+<div class="highlight-python"><div class="highlight"><pre>velocity all create 594.6 87287 loop geom dist gaussian
+</pre></div>
+</div>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>This pair style does not support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift option for the energy of the pair interaction.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
+for this pair style.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 tail option for adding long-range tail corrections to energy and
-pressure.
-</P>
-<P>This pair style writes its information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
+pressure.</p>
+<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
 to be specified in an input script that reads a restart file.  Note
 that the user-specified random number seed is stored in the restart
 file, so when a simulation is restarted, each processor will
 re-initialize its random number generator the same way it did
 initially.  This means the random forces will be random, but will not
 be the same as they would have been if the original simulation had
-continued past the restart time.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
+continued past the restart time.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This style is part of the MC package.  It is only enabled if LAMMPS
+was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="fix_nve_noforce.html"><em>fix nve/noforce</em></a>,
+<a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a>, <a class="reference internal" href="neighbor.html"><em>neighbor</em></a>,
+<a class="reference internal" href="comm_modify.html"><em>comm_modify</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="bird"><strong>(Bird)</strong> G. A. Bird, &#8220;Molecular Gas Dynamics and the Direct Simulation
+of Gas Flows&#8221; (1994).</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This style is part of the MC package.  It is only enabled if LAMMPS
-was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "fix_nve_noforce.html">fix nve/noforce</A>,
-<A HREF = "neigh_modify.html">neigh_modify</A>, <A HREF = "neighbor.html">neighbor</A>,
-<A HREF = "comm_modify.html">comm_modify</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
 
-<A NAME = "Bird"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Bird)</B> G. A. Bird, "Molecular Gas Dynamics and the Direct Simulation
-of Gas Flows" (1994).
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
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+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
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\ No newline at end of file
diff --git a/doc/pair_eam.html b/doc/pair_eam.html
index 3bb2cb901f..8d559c5f3b 100644
--- a/doc/pair_eam.html
+++ b/doc/pair_eam.html
@@ -1,480 +1,621 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>pair_style eam command 
-</H3>
-<H3>pair_style eam/cuda command 
-</H3>
-<H3>pair_style eam/gpu command 
-</H3>
-<H3>pair_style eam/kk command 
-</H3>
-<H3>pair_style eam/omp command 
-</H3>
-<H3>pair_style eam/opt command 
-</H3>
-<H3>pair_style eam/alloy command 
-</H3>
-<H3>pair_style eam/alloy/cuda command 
-</H3>
-<H3>pair_style eam/alloy/gpu command 
-</H3>
-<H3>pair_style eam/alloy/kk command 
-</H3>
-<H3>pair_style eam/alloy/omp command 
-</H3>
-<H3>pair_style eam/alloy/opt command 
-</H3>
-<H3>pair_style eam/cd command 
-</H3>
-<H3>pair_style eam/cd/omp command 
-</H3>
-<H3>pair_style eam/fs command 
-</H3>
-<H3>pair_style eam/fs/cuda command 
-</H3>
-<H3>pair_style eam/fs/gpu command 
-</H3>
-<H3>pair_style eam/fs/kk command 
-</H3>
-<H3>pair_style eam/fs/omp command 
-</H3>
-<H3>pair_style eam/fs/opt command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style style 
-</PRE>
-<UL><LI>style = <I>eam</I> or <I>eam/alloy</I> or <I>eam/cd</I> or <I>eam/fs</I> 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style eam
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style eam command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-eam-command">
+<span id="index-0"></span><h1>pair_style eam command<a class="headerlink" href="#pair-style-eam-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-eam-cuda-command">
+<h1>pair_style eam/cuda command<a class="headerlink" href="#pair-style-eam-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-eam-gpu-command">
+<h1>pair_style eam/gpu command<a class="headerlink" href="#pair-style-eam-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-eam-kk-command">
+<h1>pair_style eam/kk command<a class="headerlink" href="#pair-style-eam-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-eam-omp-command">
+<h1>pair_style eam/omp command<a class="headerlink" href="#pair-style-eam-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-eam-opt-command">
+<h1>pair_style eam/opt command<a class="headerlink" href="#pair-style-eam-opt-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-eam-alloy-command">
+<h1>pair_style eam/alloy command<a class="headerlink" href="#pair-style-eam-alloy-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-eam-alloy-cuda-command">
+<h1>pair_style eam/alloy/cuda command<a class="headerlink" href="#pair-style-eam-alloy-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-eam-alloy-gpu-command">
+<h1>pair_style eam/alloy/gpu command<a class="headerlink" href="#pair-style-eam-alloy-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-eam-alloy-kk-command">
+<h1>pair_style eam/alloy/kk command<a class="headerlink" href="#pair-style-eam-alloy-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-eam-alloy-omp-command">
+<h1>pair_style eam/alloy/omp command<a class="headerlink" href="#pair-style-eam-alloy-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-eam-alloy-opt-command">
+<h1>pair_style eam/alloy/opt command<a class="headerlink" href="#pair-style-eam-alloy-opt-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-eam-cd-command">
+<h1>pair_style eam/cd command<a class="headerlink" href="#pair-style-eam-cd-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-eam-cd-omp-command">
+<h1>pair_style eam/cd/omp command<a class="headerlink" href="#pair-style-eam-cd-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-eam-fs-command">
+<h1>pair_style eam/fs command<a class="headerlink" href="#pair-style-eam-fs-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-eam-fs-cuda-command">
+<h1>pair_style eam/fs/cuda command<a class="headerlink" href="#pair-style-eam-fs-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-eam-fs-gpu-command">
+<h1>pair_style eam/fs/gpu command<a class="headerlink" href="#pair-style-eam-fs-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-eam-fs-kk-command">
+<h1>pair_style eam/fs/kk command<a class="headerlink" href="#pair-style-eam-fs-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-eam-fs-omp-command">
+<h1>pair_style eam/fs/omp command<a class="headerlink" href="#pair-style-eam-fs-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-eam-fs-opt-command">
+<h1>pair_style eam/fs/opt command<a class="headerlink" href="#pair-style-eam-fs-opt-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style style
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>eam</em> or <em>eam/alloy</em> or <em>eam/cd</em> or <em>eam/fs</em></li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style eam
 pair_coeff * * cuu3
-pair_coeff 1*3 1*3 niu3.eam 
-</PRE>
-<PRE>pair_style eam/alloy
-pair_coeff * * ../potentials/NiAlH_jea.eam.alloy Ni Al Ni Ni 
-</PRE>
-<PRE>pair_style eam/cd
-pair_coeff * * ../potentials/FeCr.cdeam Fe Cr 
-</PRE>
-<PRE>pair_style eam/fs
-pair_coeff * * NiAlH_jea.eam.fs Ni Al Ni Ni 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>eam</I> computes pairwise interactions for metals and metal alloys
-using embedded-atom method (EAM) potentials <A HREF = "#Daw">(Daw)</A>.  The total
-energy Ei of an atom I is given by
-</P>
-<CENTER><IMG SRC = "Eqs/pair_eam.jpg">
-</CENTER>
-<P>where F is the embedding energy which is a function of the atomic
+pair_coeff 1*3 1*3 niu3.eam
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style eam/alloy
+pair_coeff * * ../potentials/NiAlH_jea.eam.alloy Ni Al Ni Ni
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style eam/cd
+pair_coeff * * ../potentials/FeCr.cdeam Fe Cr
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style eam/fs
+pair_coeff * * NiAlH_jea.eam.fs Ni Al Ni Ni
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>eam</em> computes pairwise interactions for metals and metal alloys
+using embedded-atom method (EAM) potentials <a class="reference internal" href="pair_polymorphic.html#daw"><span>(Daw)</span></a>.  The total
+energy Ei of an atom I is given by</p>
+<img alt="_images/pair_eam.jpg" class="align-center" src="_images/pair_eam.jpg" />
+<p>where F is the embedding energy which is a function of the atomic
 electron density rho, phi is a pair potential interaction, and alpha
 and beta are the element types of atoms I and J.  The multi-body
 nature of the EAM potential is a result of the embedding energy term.
 Both summations in the formula are over all neighbors J of atom I
-within the cutoff distance.
-</P>
-<P>The cutoff distance and the tabulated values of the functionals F,
+within the cutoff distance.</p>
+<p>The cutoff distance and the tabulated values of the functionals F,
 rho, and phi are listed in one or more files which are specified by
-the <A HREF = "pair_coeff.html">pair_coeff</A> command.  These are ASCII text files
+the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command.  These are ASCII text files
 in a DYNAMO-style format which is described below.  DYNAMO was the
 original serial EAM MD code, written by the EAM originators.  Several
 DYNAMO potential files for different metals are included in the
-"potentials" directory of the LAMMPS distribution.  All of these files
-are parameterized in terms of LAMMPS <A HREF = "units.html">metal units</A>.
-</P>
-<P>IMPORTANT NOTE: The <I>eam</I> style reads single-element EAM potentials in
-the DYNAMO <I>funcfl</I> format.  Either single element or alloy systems
-can be modeled using multiple <I>funcfl</I> files and style <I>eam</I>.  For the
+&#8220;potentials&#8221; directory of the LAMMPS distribution.  All of these files
+are parameterized in terms of LAMMPS <a class="reference internal" href="units.html"><em>metal units</em></a>.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The <em>eam</em> style reads single-element EAM potentials in
+the DYNAMO <em>funcfl</em> format.  Either single element or alloy systems
+can be modeled using multiple <em>funcfl</em> files and style <em>eam</em>.  For the
 alloy case LAMMPS mixes the single-element potentials to produce alloy
 potentials, the same way that DYNAMO does.  Alternatively, a single
-DYNAMO <I>setfl</I> file or Finnis/Sinclair EAM file can be used by LAMMPS
-to model alloy systems by invoking the <I>eam/alloy</I> or <I>eam/cd</I> or
-<I>eam/fs</I> styles as described below.  These files require no mixing
-since they specify alloy interactions explicitly.
-</P>
-<P>IMPORTANT NOTE: Note that unlike for other potentials, cutoffs for EAM
+DYNAMO <em>setfl</em> file or Finnis/Sinclair EAM file can be used by LAMMPS
+to model alloy systems by invoking the <em>eam/alloy</em> or <em>eam/cd</em> or
+<em>eam/fs</em> styles as described below.  These files require no mixing
+since they specify alloy interactions explicitly.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Note that unlike for other potentials, cutoffs for EAM
 potentials are not set in the pair_style or pair_coeff command; they
 are specified in the EAM potential files themselves.  Likewise, the
 EAM potential files list atomic masses; thus you do not need to use
-the <A HREF = "mass.html">mass</A> command to specify them.
-</P>
-<P>There are several WWW sites that distribute and document EAM
-potentials stored in DYNAMO or other formats:
-</P>
-<PRE>http://www.ctcms.nist.gov/potentials
+the <a class="reference internal" href="mass.html"><em>mass</em></a> command to specify them.</p>
+</div>
+<p>There are several WWW sites that distribute and document EAM
+potentials stored in DYNAMO or other formats:</p>
+<div class="highlight-python"><div class="highlight"><pre>http://www.ctcms.nist.gov/potentials
 http://cst-www.nrl.navy.mil/ccm6/ap
-http://enpub.fulton.asu.edu/cms/potentials/main/main.htm 
-</PRE>
-<P>These potentials should be usable with LAMMPS, though the alternate
+http://enpub.fulton.asu.edu/cms/potentials/main/main.htm
+</pre></div>
+</div>
+<p>These potentials should be usable with LAMMPS, though the alternate
 formats would need to be converted to the DYNAMO format used by LAMMPS
 and described on this page.  The NIST site is maintained by Chandler
 Becker (cbecker at nist.gov) who is good resource for info on
-interatomic potentials and file formats.
-</P>
-<HR>
-
-<P>For style <I>eam</I>, potential values are read from a file that is in the
-DYNAMO single-element <I>funcfl</I> format.  If the DYNAMO file was created
-by a Fortran program, it cannot have "D" values in it for exponents.
-C only recognizes "e" or "E" for scientific notation.
-</P>
-<P>Note that unlike for other potentials, cutoffs for EAM potentials are
+interatomic potentials and file formats.</p>
+<hr class="docutils" />
+<p>For style <em>eam</em>, potential values are read from a file that is in the
+DYNAMO single-element <em>funcfl</em> format.  If the DYNAMO file was created
+by a Fortran program, it cannot have &#8220;D&#8221; values in it for exponents.
+C only recognizes &#8220;e&#8221; or &#8220;E&#8221; for scientific notation.</p>
+<p>Note that unlike for other potentials, cutoffs for EAM potentials are
 not set in the pair_style or pair_coeff command; they are specified in
-the EAM potential files themselves.
-</P>
-<P>For style <I>eam</I> a potential file must be assigned to each I,I pair of
+the EAM potential files themselves.</p>
+<p>For style <em>eam</em> a potential file must be assigned to each I,I pair of
 atom types by using one or more pair_coeff commands, each with a
-single argument:
-</P>
-<UL><LI>filename 
-</UL>
-<P>Thus the following command
-</P>
-<PRE>pair_coeff *2 1*2 cuu3.eam 
-</PRE>
-<P>will read the cuu3 potential file and use the tabulated Cu values for
+single argument:</p>
+<ul class="simple">
+<li>filename</li>
+</ul>
+<p>Thus the following command</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff *2 1*2 cuu3.eam
+</pre></div>
+</div>
+<p>will read the cuu3 potential file and use the tabulated Cu values for
 F, phi, rho that it contains for type pairs 1,1 and 2,2 (type pairs
-1,2 and 2,1 are ignored).  See the <A HREF = "pair_coeff.html">pair_coeff</A> doc
+1,2 and 2,1 are ignored).  See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc
 page for alternate ways to specify the path for the potential file.
 In effect, this makes atom types 1 and 2 in LAMMPS be Cu atoms.
 Different single-element files can be assigned to different atom types
 to model an alloy system.  The mixing to create alloy potentials for
 type pairs with I != J is done automatically the same way that the
 serial DYNAMO code originally did it; you do not need to specify
-coefficients for these type pairs.
-</P>
-<P><I>Funcfl</I> files in the <I>potentials</I> directory of the LAMMPS
-distribution have an ".eam" suffix.  A DYNAMO single-element <I>funcfl</I>
-file is formatted as follows:
-</P>
-<UL><LI>line 1: comment (ignored)
-<LI>line 2: atomic number, mass, lattice constant, lattice type (e.g. FCC)
-<LI>line 3: Nrho, drho, Nr, dr, cutoff 
-</UL>
-<P>On line 2, all values but the mass are ignored by LAMMPS.  The mass is
-in mass <A HREF = "units.html">units</A>, e.g. mass number or grams/mole for metal
+coefficients for these type pairs.</p>
+<p><em>Funcfl</em> files in the <em>potentials</em> directory of the LAMMPS
+distribution have an &#8221;.eam&#8221; suffix.  A DYNAMO single-element <em>funcfl</em>
+file is formatted as follows:</p>
+<ul class="simple">
+<li>line 1: comment (ignored)</li>
+<li>line 2: atomic number, mass, lattice constant, lattice type (e.g. FCC)</li>
+<li>line 3: Nrho, drho, Nr, dr, cutoff</li>
+</ul>
+<p>On line 2, all values but the mass are ignored by LAMMPS.  The mass is
+in mass <a class="reference internal" href="units.html"><em>units</em></a>, e.g. mass number or grams/mole for metal
 units.  The cubic lattice constant is in Angstroms.  On line 3, Nrho
 and Nr are the number of tabulated values in the subsequent arrays,
 drho and dr are the spacing in density and distance space for the
 values in those arrays, and the specified cutoff becomes the pairwise
 cutoff used by LAMMPS for the potential.  The units of dr are
-Angstroms; I'm not sure of the units for drho - some measure of
-electron density.
-</P>
-<P>Following the three header lines are three arrays of tabulated values:
-</P>
-<UL><LI>embedding function F(rho) (Nrho values)
-<LI>effective charge function Z(r) (Nr values)
-<LI>density function rho(r) (Nr values) 
-</UL>
-<P>The values for each array can be listed as multiple values per line,
+Angstroms; I&#8217;m not sure of the units for drho - some measure of
+electron density.</p>
+<p>Following the three header lines are three arrays of tabulated values:</p>
+<ul class="simple">
+<li>embedding function F(rho) (Nrho values)</li>
+<li>effective charge function Z(r) (Nr values)</li>
+<li>density function rho(r) (Nr values)</li>
+</ul>
+<p>The values for each array can be listed as multiple values per line,
 so long as each array starts on a new line.  For example, the
-individual Z(r) values are for r = 0,dr,2*dr, ... (Nr-1)*dr.
-</P>
-<P>The units for the embedding function F are eV.  The units for the
+individual Z(r) values are for r = 0,dr,2*dr, ... (Nr-1)*dr.</p>
+<p>The units for the embedding function F are eV.  The units for the
 density function rho are the same as for drho (see above, electron
-density).  The units for the effective charge Z are "atomic charge" or
+density).  The units for the effective charge Z are &#8220;atomic charge&#8221; or
 sqrt(Hartree * Bohr-radii).  For two interacting atoms i,j this is used
 by LAMMPS to compute the pair potential term in the EAM energy
-expression as r*phi, in units of eV-Angstroms, via the formula
-</P>
-<PRE>r*phi = 27.2 * 0.529 * Zi * Zj 
-</PRE>
-<P>where 1 Hartree = 27.2 eV and 1 Bohr = 0.529 Angstroms.
-</P>
-<HR>
-
-<P>Style <I>eam/alloy</I> computes pairwise interactions using the same
-formula as style <I>eam</I>.  However the associated
-<A HREF = "pair_coeff.html">pair_coeff</A> command reads a DYNAMO <I>setfl</I> file
-instead of a <I>funcfl</I> file.  <I>Setfl</I> files can be used to model a
+expression as r*phi, in units of eV-Angstroms, via the formula</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">r</span><span class="o">*</span><span class="n">phi</span> <span class="o">=</span> <span class="mf">27.2</span> <span class="o">*</span> <span class="mf">0.529</span> <span class="o">*</span> <span class="n">Zi</span> <span class="o">*</span> <span class="n">Zj</span>
+</pre></div>
+</div>
+<p>where 1 Hartree = 27.2 eV and 1 Bohr = 0.529 Angstroms.</p>
+<hr class="docutils" />
+<p>Style <em>eam/alloy</em> computes pairwise interactions using the same
+formula as style <em>eam</em>.  However the associated
+<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command reads a DYNAMO <em>setfl</em> file
+instead of a <em>funcfl</em> file.  <em>Setfl</em> files can be used to model a
 single-element or alloy system.  In the alloy case, as explained
-above, <I>setfl</I> files contain explicit tabulated values for alloy
-interactions.  Thus they allow more generality than <I>funcfl</I> files for
-modeling alloys.
-</P>
-<P>For style <I>eam/alloy</I>, potential values are read from a file that is
-in the DYNAMO multi-element <I>setfl</I> format, except that element names
+above, <em>setfl</em> files contain explicit tabulated values for alloy
+interactions.  Thus they allow more generality than <em>funcfl</em> files for
+modeling alloys.</p>
+<p>For style <em>eam/alloy</em>, potential values are read from a file that is
+in the DYNAMO multi-element <em>setfl</em> format, except that element names
 (Ni, Cu, etc) are added to one of the lines in the file.  If the
-DYNAMO file was created by a Fortran program, it cannot have "D"
-values in it for exponents.  C only recognizes "e" or "E" for
-scientific notation.
-</P>
-<P>Only a single pair_coeff command is used with the <I>eam/alloy</I> style
-which specifies a DYNAMO <I>setfl</I> file, which contains information for
+DYNAMO file was created by a Fortran program, it cannot have &#8220;D&#8221;
+values in it for exponents.  C only recognizes &#8220;e&#8221; or &#8220;E&#8221; for
+scientific notation.</p>
+<p>Only a single pair_coeff command is used with the <em>eam/alloy</em> style
+which specifies a DYNAMO <em>setfl</em> file, which contains information for
 M elements.  These are mapped to LAMMPS atom types by specifying N
 additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:
-</P>
-<UL><LI>filename
-<LI>N element names = mapping of <I>setfl</I> elements to atom types 
-</UL>
-<P>As an example, the potentials/NiAlH_jea.eam.alloy file is a <I>setfl</I>
+where N is the number of LAMMPS atom types:</p>
+<ul class="simple">
+<li>filename</li>
+<li>N element names = mapping of <em>setfl</em> elements to atom types</li>
+</ul>
+<p>As an example, the potentials/NiAlH_jea.eam.alloy file is a <em>setfl</em>
 file which has tabulated EAM values for 3 elements and their alloy
-interactions: Ni, Al, and H.  See the <A HREF = "pair_coeff.html">pair_coeff</A> doc
+interactions: Ni, Al, and H.  See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc
 page for alternate ways to specify the path for the potential file.
 If your LAMMPS simulation has 4 atoms types and you want the 1st 3 to
 be Ni, and the 4th to be Al, you would use the following pair_coeff
-command:
-</P>
-<PRE>pair_coeff * * NiAlH_jea.eam.alloy Ni Ni Ni Al 
-</PRE>
-<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+command:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * NiAlH_jea.eam.alloy Ni Ni Ni Al
+</pre></div>
+</div>
+<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The first three Ni arguments map LAMMPS atom types 1,2,3 to the Ni
-element in the <I>setfl</I> file.  The final Al argument maps LAMMPS atom
-type 4 to the Al element in the <I>setfl</I> file.  Note that there is no
+element in the <em>setfl</em> file.  The final Al argument maps LAMMPS atom
+type 4 to the Al element in the <em>setfl</em> file.  Note that there is no
 requirement that your simulation use all the elements specified by the
-<I>setfl</I> file.
-</P>
-<P>If a mapping value is specified as NULL, the mapping is not performed.
-This can be used when an <I>eam/alloy</I> potential is used as part of the
-<I>hybrid</I> pair style.  The NULL values are placeholders for atom types
-that will be used with other potentials.
-</P>
-<P><I>Setfl</I> files in the <I>potentials</I> directory of the LAMMPS distribution
-have an ".eam.alloy" suffix.  A DYNAMO multi-element <I>setfl</I> file is
-formatted as follows:
-</P>
-<UL><LI>lines 1,2,3 = comments (ignored)
-<LI>line 4: Nelements Element1 Element2 ... ElementN
-<LI>line 5: Nrho, drho, Nr, dr, cutoff 
-</UL>
-<P>In a DYNAMO <I>setfl</I> file, line 4 only lists Nelements = the # of
-elements in the <I>setfl</I> file.  For LAMMPS, the element name (Ni, Cu,
+<em>setfl</em> file.</p>
+<p>If a mapping value is specified as NULL, the mapping is not performed.
+This can be used when an <em>eam/alloy</em> potential is used as part of the
+<em>hybrid</em> pair style.  The NULL values are placeholders for atom types
+that will be used with other potentials.</p>
+<p><em>Setfl</em> files in the <em>potentials</em> directory of the LAMMPS distribution
+have an &#8221;.eam.alloy&#8221; suffix.  A DYNAMO multi-element <em>setfl</em> file is
+formatted as follows:</p>
+<ul class="simple">
+<li>lines 1,2,3 = comments (ignored)</li>
+<li>line 4: Nelements Element1 Element2 ... ElementN</li>
+<li>line 5: Nrho, drho, Nr, dr, cutoff</li>
+</ul>
+<p>In a DYNAMO <em>setfl</em> file, line 4 only lists Nelements = the # of
+elements in the <em>setfl</em> file.  For LAMMPS, the element name (Ni, Cu,
 etc) of each element must be added to the line, in the order the
-elements appear in the file.
-</P>
-<P>The meaning and units of the values in line 5 is the same as for the
-<I>funcfl</I> file described above.  Note that the cutoff (in Angstroms) is
+elements appear in the file.</p>
+<p>The meaning and units of the values in line 5 is the same as for the
+<em>funcfl</em> file described above.  Note that the cutoff (in Angstroms) is
 a global value, valid for all pairwise interactions for all element
-pairings.
-</P>
-<P>Following the 5 header lines are Nelements sections, one for each
-element, each with the following format:
-</P>
-<UL><LI>line 1 = atomic number, mass, lattice constant, lattice type (e.g. FCC)
-<LI>embedding function F(rho) (Nrho values)
-<LI>density function rho(r) (Nr values) 
-</UL>
-<P>As with the <I>funcfl</I> files, only the mass (in mass <A HREF = "units.html">units</A>,
+pairings.</p>
+<p>Following the 5 header lines are Nelements sections, one for each
+element, each with the following format:</p>
+<ul class="simple">
+<li>line 1 = atomic number, mass, lattice constant, lattice type (e.g. FCC)</li>
+<li>embedding function F(rho) (Nrho values)</li>
+<li>density function rho(r) (Nr values)</li>
+</ul>
+<p>As with the <em>funcfl</em> files, only the mass (in mass <a class="reference internal" href="units.html"><em>units</em></a>,
 e.g. mass number or grams/mole for metal units) is used by LAMMPS from
 the 1st line.  The cubic lattice constant is in Angstroms.  The F and
 rho arrays are unique to a single element and have the same format and
-units as in a <I>funcfl</I> file.
-</P>
-<P>Following the Nelements sections, Nr values for each pair potential
+units as in a <em>funcfl</em> file.</p>
+<p>Following the Nelements sections, Nr values for each pair potential
 phi(r) array are listed for all i,j element pairs in the same format
 as other arrays.  Since these interactions are symmetric (i,j = j,i)
-only phi arrays with i >= j are listed, in the following order: i,j =
+only phi arrays with i &gt;= j are listed, in the following order: i,j =
 (1,1), (2,1), (2,2), (3,1), (3,2), (3,3), (4,1), ..., (Nelements,
-Nelements).  Unlike the effective charge array Z(r) in <I>funcfl</I> files,
-the tabulated values for each phi function are listed in <I>setfl</I> files
+Nelements).  Unlike the effective charge array Z(r) in <em>funcfl</em> files,
+the tabulated values for each phi function are listed in <em>setfl</em> files
 directly as r*phi (in units of eV-Angstroms), since they are for atom
-pairs.
-</P>
-<HR>
-
-<P>Style <I>eam/cd</I> is similar to the <I>eam/alloy</I> style, except that it
+pairs.</p>
+<hr class="docutils" />
+<p>Style <em>eam/cd</em> is similar to the <em>eam/alloy</em> style, except that it
 computes alloy pairwise interactions using the concentration-dependent
 embedded-atom method (CD-EAM).  This model can reproduce the enthalpy
 of mixing of alloys over the full composition range, as described in
-<A HREF = "#Stukowski">(Stukowski)</A>.
-</P>
-<P>The pair_coeff command is specified the same as for the <I>eam/alloy</I>
-style.  However the DYNAMO <I>setfl</I> file must has two
-lines added to it, at the end of the file:
-</P>
-<UL><LI>line 1: Comment line (ignored)
-<LI>line 2: N Coefficient0 Coefficient1 ... CoeffincientN 
-</UL>
-<P>The last line begins with the degree <I>N</I> of the polynomial function
-<I>h(x)</I> that modifies the cross interaction between A and B elements.
-Then <I>N+1</I> coefficients for the terms of the polynomial are then
-listed.
-</P>
-<P>Modified EAM <I>setfl</I> files used with the <I>eam/cd</I> style must contain
-exactly two elements, i.e. in the current implementation the <I>eam/cd</I>
+<a class="reference internal" href="#stukowski"><span>(Stukowski)</span></a>.</p>
+<p>The pair_coeff command is specified the same as for the <em>eam/alloy</em>
+style.  However the DYNAMO <em>setfl</em> file must has two
+lines added to it, at the end of the file:</p>
+<ul class="simple">
+<li>line 1: Comment line (ignored)</li>
+<li>line 2: N Coefficient0 Coefficient1 ... CoeffincientN</li>
+</ul>
+<p>The last line begins with the degree <em>N</em> of the polynomial function
+<em>h(x)</em> that modifies the cross interaction between A and B elements.
+Then <em>N+1</em> coefficients for the terms of the polynomial are then
+listed.</p>
+<p>Modified EAM <em>setfl</em> files used with the <em>eam/cd</em> style must contain
+exactly two elements, i.e. in the current implementation the <em>eam/cd</em>
 style only supports binary alloys.  The first and second elements in
-the input EAM file are always taken as the <I>A</I> and <I>B</I> species.
-</P>
-<P><I>CD-EAM</I> files in the <I>potentials</I> directory of the LAMMPS
-distribution have a ".cdeam" suffix.
-</P>
-<HR>
-
-<P>Style <I>eam/fs</I> computes pairwise interactions for metals and metal
+the input EAM file are always taken as the <em>A</em> and <em>B</em> species.</p>
+<p><em>CD-EAM</em> files in the <em>potentials</em> directory of the LAMMPS
+distribution have a &#8221;.cdeam&#8221; suffix.</p>
+<hr class="docutils" />
+<p>Style <em>eam/fs</em> computes pairwise interactions for metals and metal
 alloys using a generalized form of EAM potentials due to Finnis and
-Sinclair <A HREF = "#Finnis">(Finnis)</A>.  The total energy Ei of an atom I is
-given by
-</P>
-<CENTER><IMG SRC = "Eqs/pair_eam_fs.jpg">
-</CENTER>
-<P>This has the same form as the EAM formula above, except that rho is
+Sinclair <a class="reference internal" href="#finnis"><span>(Finnis)</span></a>.  The total energy Ei of an atom I is
+given by</p>
+<img alt="_images/pair_eam_fs.jpg" class="align-center" src="_images/pair_eam_fs.jpg" />
+<p>This has the same form as the EAM formula above, except that rho is
 now a functional specific to the atomic types of both atoms I and J,
 so that different elements can contribute differently to the total
 electron density at an atomic site depending on the identity of the
-element at that atomic site.
-</P>
-<P>The associated <A HREF = "pair_coeff.html">pair_coeff</A> command for style <I>eam/fs</I>
-reads a DYNAMO <I>setfl</I> file that has been extended to include
+element at that atomic site.</p>
+<p>The associated <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command for style <em>eam/fs</em>
+reads a DYNAMO <em>setfl</em> file that has been extended to include
 additional rho_alpha_beta arrays of tabulated values.  A discussion of
 how FS EAM differs from conventional EAM alloy potentials is given in
-<A HREF = "#Ackland1">(Ackland1)</A>.  An example of such a potential is the same
-author's Fe-P FS potential <A HREF = "#Ackland2">(Ackland2)</A>.  Note that while FS
+<a class="reference internal" href="#ackland1"><span>(Ackland1)</span></a>.  An example of such a potential is the same
+author&#8217;s Fe-P FS potential <a class="reference internal" href="#ackland2"><span>(Ackland2)</span></a>.  Note that while FS
 potentials always specify the embedding energy with a square root
 dependence on the total density, the implementation in LAMMPS does not
 require that; the user can tabulate any functional form desired in the
-FS potential files.
-</P>
-<P>For style <I>eam/fs</I>, the form of the pair_coeff command is exactly the
-same as for style <I>eam/alloy</I>, e.g.
-</P>
-<PRE>pair_coeff * * NiAlH_jea.eam.fs Ni Ni Ni Al 
-</PRE>
-<P>where there are N additional arguments after the filename, where N is
-the number of LAMMPS atom types.  See the <A HREF = "pair_coeff.html">pair_coeff</A>
+FS potential files.</p>
+<p>For style <em>eam/fs</em>, the form of the pair_coeff command is exactly the
+same as for style <em>eam/alloy</em>, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * NiAlH_jea.eam.fs Ni Ni Ni Al
+</pre></div>
+</div>
+<p>where there are N additional arguments after the filename, where N is
+the number of LAMMPS atom types.  See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>
 doc page for alternate ways to specify the path for the potential
 file.  The N values determine the mapping of LAMMPS atom types to EAM
-elements in the file, as described above for style <I>eam/alloy</I>.  As
-with <I>eam/alloy</I>, if a mapping value is NULL, the mapping is not
-performed.  This can be used when an <I>eam/fs</I> potential is used as
-part of the <I>hybrid</I> pair style.  The NULL values are used as
-placeholders for atom types that will be used with other potentials.
-</P>
-<P>FS EAM files include more information than the DYNAMO <I>setfl</I> format
-files read by <I>eam/alloy</I>, in that i,j density functionals for all
+elements in the file, as described above for style <em>eam/alloy</em>.  As
+with <em>eam/alloy</em>, if a mapping value is NULL, the mapping is not
+performed.  This can be used when an <em>eam/fs</em> potential is used as
+part of the <em>hybrid</em> pair style.  The NULL values are used as
+placeholders for atom types that will be used with other potentials.</p>
+<p>FS EAM files include more information than the DYNAMO <em>setfl</em> format
+files read by <em>eam/alloy</em>, in that i,j density functionals for all
 pairs of elements are included as needed by the Finnis/Sinclair
-formulation of the EAM.
-</P>
-<P>FS EAM files in the <I>potentials</I> directory of the LAMMPS distribution
-have an ".eam.fs" suffix.  They are formatted as follows:
-</P>
-<UL><LI>lines 1,2,3 = comments (ignored)
-<LI>line 4: Nelements Element1 Element2 ... ElementN
-<LI>line 5: Nrho, drho, Nr, dr, cutoff 
-</UL>
-<P>The 5-line header section is identical to an EAM <I>setfl</I> file.
-</P>
-<P>Following the header are Nelements sections, one for each element I,
-each with the following format:
-</P>
-<UL><LI>line 1 = atomic number, mass, lattice constant, lattice type (e.g. FCC)
-<LI>embedding function F(rho) (Nrho values)
-<LI>density function rho(r) for element I at element 1 (Nr values)
-<LI>density function rho(r) for element I at element 2
-<LI>...
-<LI>density function rho(r) for element I at element Nelement 
-</UL>
-<P>The units of these quantities in line 1 are the same as for <I>setfl</I>
+formulation of the EAM.</p>
+<p>FS EAM files in the <em>potentials</em> directory of the LAMMPS distribution
+have an &#8221;.eam.fs&#8221; suffix.  They are formatted as follows:</p>
+<ul class="simple">
+<li>lines 1,2,3 = comments (ignored)</li>
+<li>line 4: Nelements Element1 Element2 ... ElementN</li>
+<li>line 5: Nrho, drho, Nr, dr, cutoff</li>
+</ul>
+<p>The 5-line header section is identical to an EAM <em>setfl</em> file.</p>
+<p>Following the header are Nelements sections, one for each element I,
+each with the following format:</p>
+<ul class="simple">
+<li>line 1 = atomic number, mass, lattice constant, lattice type (e.g. FCC)</li>
+<li>embedding function F(rho) (Nrho values)</li>
+<li>density function rho(r) for element I at element 1 (Nr values)</li>
+<li>density function rho(r) for element I at element 2</li>
+<li>...</li>
+<li>density function rho(r) for element I at element Nelement</li>
+</ul>
+<p>The units of these quantities in line 1 are the same as for <em>setfl</em>
 files.  Note that the rho(r) arrays in Finnis/Sinclair can be
 asymmetric (i,j != j,i) so there are Nelements^2 of them listed in the
-file.
-</P>
-<P>Following the Nelements sections, Nr values for each pair potential
+file.</p>
+<p>Following the Nelements sections, Nr values for each pair potential
 phi(r) array are listed in the same manner (r*phi, units of
-eV-Angstroms) as in EAM <I>setfl</I> files.  Note that in Finnis/Sinclair,
-the phi(r) arrays are still symmetric, so only phi arrays for i >= j
-are listed.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+eV-Angstroms) as in EAM <em>setfl</em> files.  Note that in Finnis/Sinclair,
+the phi(r) arrays are still symmetric, so only phi arrays for i &gt;= j
+are listed.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accerlate</A> of the manual for more
-instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, where types I and J correspond to
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accerlate</em></a> of the manual for more
+instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, where types I and J correspond to
 two different element types, mixing is performed by LAMMPS as
 described above with the individual styles.  You never need to specify
-a pair_coeff command with I != J arguments for the eam styles.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift, table, and tail options.
-</P>
-<P>The eam pair styles do not write their information to <A HREF = "restart.html">binary restart
-files</A>, since it is stored in tabulated potential files.
+a pair_coeff command with I != J arguments for the eam styles.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift, table, and tail options.</p>
+<p>The eam pair styles do not write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in tabulated potential files.
 Thus, you need to re-specify the pair_style and pair_coeff commands in
-an input script that reads a restart file.
-</P>
-<P>The eam pair styles can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  They do not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>All of these styles except the <I>eam/cd</I> style are part of the MANYBODY
+an input script that reads a restart file.</p>
+<p>The eam pair styles can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>All of these styles except the <em>eam/cd</em> style are part of the MANYBODY
 package.  They are only enabled if LAMMPS was built with that package
-(which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>The <I>eam/cd</I> style is part of the USER-MISC package and also requires
+(which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>The <em>eam/cd</em> style is part of the USER-MISC package and also requires
 the MANYBODY package.  It is only enabled if LAMMPS was built with
-those packages.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
-section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
+section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="ackland1"><strong>(Ackland1)</strong> Ackland, Condensed Matter (2005).</p>
+<p id="ackland2"><strong>(Ackland2)</strong> Ackland, Mendelev, Srolovitz, Han and Barashev, Journal
+of Physics: Condensed Matter, 16, S2629 (2004).</p>
+<p id="daw"><strong>(Daw)</strong> Daw, Baskes, Phys Rev Lett, 50, 1285 (1983).
+Daw, Baskes, Phys Rev B, 29, 6443 (1984).</p>
+<p id="finnis"><strong>(Finnis)</strong> Finnis, Sinclair, Philosophical Magazine A, 50, 45 (1984).</p>
+<p id="stukowski"><strong>(Stukowski)</strong> Stukowski, Sadigh, Erhart, Caro; Modeling Simulation
+Materials Science &amp; Engineering, 7, 075005 (2009).</p>
+</div>
+</div>
 
-<A NAME = "Ackland1"></A>
 
-<P><B>(Ackland1)</B> Ackland, Condensed Matter (2005).
-</P>
-<A NAME = "Ackland2"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Ackland2)</B> Ackland, Mendelev, Srolovitz, Han and Barashev, Journal 
-of Physics: Condensed Matter, 16, S2629 (2004).
-</P>
-<A NAME = "Daw"></A>
+  <hr/>
 
-<P><B>(Daw)</B> Daw, Baskes, Phys Rev Lett, 50, 1285 (1983).  
-Daw, Baskes, Phys Rev B, 29, 6443 (1984).
-</P>
-<A NAME = "Finnis"></A>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
 
-<P><B>(Finnis)</B> Finnis, Sinclair, Philosophical Magazine A, 50, 45 (1984).
-</P>
-<A NAME = "Stukowski"></A>
+</footer>
 
-<P><B>(Stukowski)</B> Stukowski, Sadigh, Erhart, Caro; Modeling Simulation
-Materials Science & Engineering, 7, 075005 (2009).
-</P>
-</HTML>
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
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\ No newline at end of file
diff --git a/doc/pair_edip.html b/doc/pair_edip.html
index fcf1b3ec4e..ae7bca4008 100644
--- a/doc/pair_edip.html
+++ b/doc/pair_edip.html
@@ -1,174 +1,327 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+  
+  <title>pair_style edip command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
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+    
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+    <nav data-toggle="wy-nav-shift" class="wy-nav-side">
+      <div class="wy-side-nav-search">
+        
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+          <a href="Manual.html" class="icon icon-home"> LAMMPS
+        
+
+        
+        </a>
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+        
+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
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+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>pair_style edip command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style edip 
-</PRE>
-<PRE>pair_style edip/omp 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<P>pair_style edip
-pair_coeff * * Si.edip Si
-</P>
-<P><B>Description:</B>
-</P>
-<P>The <I>edip</I> style computes a 3-body <A HREF = "#EDIP">EDIP</A> potential which is
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style edip command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-edip-command">
+<span id="index-0"></span><h1>pair_style edip command<a class="headerlink" href="#pair-style-edip-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style edip
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style edip/omp
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<p>pair_style edip
+pair_coeff * * Si.edip Si</p>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>edip</em> style computes a 3-body <a class="reference internal" href="#edip"><span>EDIP</span></a> potential which is
 popular for modeling silicon materials where it can have advantages
-over other models such as the <A HREF = "pair_sw.html">Stillinger-Weber</A> or
-<A HREF = "pair_tersoff.html">Tersoff</A> potentials.  In EDIP, the energy E of a
-system of atoms is
-</P>
-<CENTER><IMG SRC = "Eqs/pair_edip.jpg">
-</CENTER>
-<P>where phi2 is a two-body term and phi3 is a three-body term.  The
+over other models such as the <a class="reference internal" href="pair_sw.html"><em>Stillinger-Weber</em></a> or
+<a class="reference internal" href="pair_tersoff.html"><em>Tersoff</em></a> potentials.  In EDIP, the energy E of a
+system of atoms is</p>
+<img alt="_images/pair_edip.jpg" class="align-center" src="_images/pair_edip.jpg" />
+<p>where phi2 is a two-body term and phi3 is a three-body term.  The
 summations in the formula are over all neighbors J and K of atom I
 within a cutoff distance = a.
 Both terms depend on the local environment of atom I through its
 effective coordination number defined by Z, which is unity for a
-cutoff distance < c and gently goes to 0 at distance = a.
-</P>
-<P>Only a single pair_coeff command is used with the <I>edip</I> style which
+cutoff distance &lt; c and gently goes to 0 at distance = a.</p>
+<p>Only a single pair_coeff command is used with the <em>edip</em> style which
 specifies a EDIP potential file with parameters for all
 needed elements.  These are mapped to LAMMPS atom types by specifying
 N additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:
-</P>
-<UL><LI>filename
-<LI>N element names = mapping of EDIP elements to atom types 
-</UL>
-<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
-to specify the path for the potential file.
-</P>
-<P>As an example, imagine a file Si.edip has EDIP values for Si.
-</P>
-<P>EDIP files in the <I>potentials</I> directory of the LAMMPS
-distribution have a ".edip" suffix.  Lines that are not blank or
+where N is the number of LAMMPS atom types:</p>
+<ul class="simple">
+<li>filename</li>
+<li>N element names = mapping of EDIP elements to atom types</li>
+</ul>
+<p>See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways
+to specify the path for the potential file.</p>
+<p>As an example, imagine a file Si.edip has EDIP values for Si.</p>
+<p>EDIP files in the <em>potentials</em> directory of the LAMMPS
+distribution have a &#8221;.edip&#8221; suffix.  Lines that are not blank or
 comments (starting with #) define parameters for a triplet of
 elements.  The parameters in a single entry correspond to the two-body
-and three-body coefficients in the formula above:
-</P>
-<UL><LI>element 1 (the center atom in a 3-body interaction)
-<LI>element 2
-<LI>element 3
-<LI>A (energy units)
-<LI>B (distance units)
-<LI>cutoffA (distance units)
-<LI>cutoffC (distance units)
-<LI>alpha
-<LI>beta
-<LI>eta
-<LI>gamma (distance units)
-<LI>lambda (energy units)
-<LI>mu
-<LI>tho
-<LI>sigma (distance units)
-<LI>Q0
-<LI>u1
-<LI>u2
-<LI>u3
-<LI>u4 
-</UL>
-<P>The A, B, beta, sigma parameters are used only for two-body interactions.
-The eta, gamma, lambda, mu, Q0 and all u1 to u4 parameters are used only 
+and three-body coefficients in the formula above:</p>
+<ul class="simple">
+<li>element 1 (the center atom in a 3-body interaction)</li>
+<li>element 2</li>
+<li>element 3</li>
+<li>A (energy units)</li>
+<li>B (distance units)</li>
+<li>cutoffA (distance units)</li>
+<li>cutoffC (distance units)</li>
+<li>alpha</li>
+<li>beta</li>
+<li>eta</li>
+<li>gamma (distance units)</li>
+<li>lambda (energy units)</li>
+<li>mu</li>
+<li>tho</li>
+<li>sigma (distance units)</li>
+<li>Q0</li>
+<li>u1</li>
+<li>u2</li>
+<li>u3</li>
+<li>u4</li>
+</ul>
+<p>The A, B, beta, sigma parameters are used only for two-body interactions.
+The eta, gamma, lambda, mu, Q0 and all u1 to u4 parameters are used only
 for three-body interactions. The alpha and cutoffC parameters are used
-for the coordination environment function only.
-</P>
-<P>The EDIP potential file must contain entries for all the
+for the coordination environment function only.</p>
+<p>The EDIP potential file must contain entries for all the
 elements listed in the pair_coeff command.  It can also contain
 entries for additional elements not being used in a particular
-simulation; LAMMPS ignores those entries.
-</P>
-<P>For a single-element simulation, only a single entry is required
+simulation; LAMMPS ignores those entries.</p>
+<p>For a single-element simulation, only a single entry is required
 (e.g. SiSiSi).  For a two-element simulation, the file must contain 8
 entries (for SiSiSi, SiSiC, SiCSi, SiCC, CSiSi, CSiC, CCSi, CCC), that
 specify EDIP parameters for all permutations of the two elements
 interacting in three-body configurations.  Thus for 3 elements, 27
-entries would be required, etc.
-</P>
-<P>At the moment, only a single element parametrization is 
-implemented. However, the author is not aware of other 
-multi-element EDIP parametrizations. If you know any and 
+entries would be required, etc.</p>
+<p>At the moment, only a single element parametrization is
+implemented. However, the author is not aware of other
+multi-element EDIP parametrizations. If you know any and
 you are interest in that, please contact the author of
-the EDIP package.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+the EDIP package.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift, table, and tail options.
-</P>
-<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
-files</A>, since it is stored in potential files.  Thus, you
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift, table, and tail options.</p>
+<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files.  Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>This angle style can only be used if LAMMPS was built with the
-USER-MISC package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
-section for more info on packages.
-</P>
-<P>This pair style requires the <A HREF = "newton.html">newton</A> setting to be "on"
-for pair interactions.
-</P>
-<P>The EDIP potential files provided with LAMMPS (see the potentials directory) 
-are parameterized for metal <A HREF = "units.html">units</A>.
+script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This angle style can only be used if LAMMPS was built with the
+USER-MISC package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
+section for more info on packages.</p>
+<p>This pair style requires the <a class="reference internal" href="newton.html"><em>newton</em></a> setting to be &#8220;on&#8221;
+for pair interactions.</p>
+<p>The EDIP potential files provided with LAMMPS (see the potentials directory)
+are parameterized for metal <a class="reference internal" href="units.html"><em>units</em></a>.
 You can use the SW potential with any LAMMPS units, but you would need
 to create your own EDIP potential file with coefficients listed in the
-appropriate units if your simulation doesn't use "metal" units.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+appropriate units if your simulation doesn&#8217;t use &#8220;metal&#8221; units.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="edip"><strong>(EDIP)</strong> J. F. Justo et al., Phys. Rev. B 58, 2539 (1998).</p>
+</div>
+</div>
 
-<A NAME = "EDIP"></A>
 
-<P><B>(EDIP)</B> J. F. Justo et al., Phys. Rev. B 58, 2539 (1998).
-</P>
-</HTML>
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diff --git a/doc/pair_eff.html b/doc/pair_eff.html
index 1e3b5391c5..c09198332c 100644
--- a/doc/pair_eff.html
+++ b/doc/pair_eff.html
@@ -1,54 +1,171 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+  <title>pair_style eff/cut command &mdash; LAMMPS 15 May 2015 version documentation</title>
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+        
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-
-
-<HR>
-
-<H3>pair_style eff/cut command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style eff/cut cutoff keyword args ... 
-</PRE>
-<UL><LI>cutoff = global cutoff for Coulombic interactions 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<PRE>keyword = <I>limit/eradius</I> or <I>pressure/evirials</I> or <I>ecp</I>
-  <I>limit/eradius</I> args = none
-  <I>pressure/evirials</I> args = none
-  <I>ecp</I> args = type element type element ...
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style eff/cut command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-eff-cut-command">
+<span id="index-0"></span><h1>pair_style eff/cut command<a class="headerlink" href="#pair-style-eff-cut-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style eff/cut cutoff keyword args ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>cutoff = global cutoff for Coulombic interactions</li>
+<li>zero or more keyword/value pairs may be appended</li>
+</ul>
+<pre class="literal-block">
+keyword = <em>limit/eradius</em> or <em>pressure/evirials</em> or <em>ecp</em>
+  <em>limit/eradius</em> args = none
+  <em>pressure/evirials</em> args = none
+  <em>ecp</em> args = type element type element ...
     type = LAMMPS atom type (1 to Ntypes)
-    element = element symbol (e.g. H, Si) 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style eff/cut 39.7
+    element = element symbol (e.g. H, Si)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style eff/cut 39.7
 pair_style eff/cut 40.0 limit/eradius
 pair_style eff/cut 40.0 limit/eradius pressure/evirials
 pair_style eff/cut 40.0 ecp 1 Si 3 C
 pair_coeff * *
 pair_coeff 2 2 20.0
-pair_coeff 1 s 0.320852 2.283269 0.814857 
-pair_coeff 3 p 22.721015 0.728733 1.103199 17.695345 6.693621 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This pair style contains a LAMMPS implementation of the electron Force
+pair_coeff 1 s 0.320852 2.283269 0.814857
+pair_coeff 3 p 22.721015 0.728733 1.103199 17.695345 6.693621
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This pair style contains a LAMMPS implementation of the electron Force
 Field (eFF) potential currently under development at Caltech, as
-described in <A HREF = "#Jaramillo-Botero">(Jaramillo-Botero)</A>.  The eFF for Z<6
-was first introduced by <A HREF = "#Su">(Su)</A> in 2007. It has been extended to
+described in <a class="reference internal" href="#jaramillo-botero"><span>(Jaramillo-Botero)</span></a>.  The eFF for Z&lt;6
+was first introduced by <a class="reference internal" href="#su"><span>(Su)</span></a> in 2007. It has been extended to
 higher Zs by using effective core potentials (ECPs) that now cover up
-to 2nd and 3rd row p-block elements of the periodic table.
-</P>
-<P>eFF can be viewed as an approximation to QM wave packet dynamics and
+to 2nd and 3rd row p-block elements of the periodic table.</p>
+<p>eFF can be viewed as an approximation to QM wave packet dynamics and
 Fermionic molecular dynamics, combining the ability of electronic
 structure methods to describe atomic structure, bonding, and chemistry
 in materials, and of plasma methods to describe nonequilibrium
@@ -75,9 +192,8 @@ potential term between Gaussians, eFF includes the electron kinetic
 energy from the Gaussians.  These two terms are based on
 first-principles quantum mechanics.  On the other hand, nuclei are
 described as point charges, which interact with other nuclei and
-electrons through standard electrostatic potential forms.
-</P>
-<P>The full Hamiltonian (shown below), contains then a standard
+electrons through standard electrostatic potential forms.</p>
+<p>The full Hamiltonian (shown below), contains then a standard
 description for electrostatic interactions between a set of
 delocalized point and Gaussian charges which include, nuclei-nuclei
 (NN), electron-electron (ee), and nuclei-electron (Ne). Thus, eFF is a
@@ -90,142 +206,124 @@ materials over a wide range of temperatures and pressures where
 electronically excited and ionized states of matter can occur and
 coexist.  Furthermore, the interactions between particles -nuclei and
 electrons- reduce to the sum of a set of effective pairwise potentials
-in the eFF formulation.  The <I>eff/cut</I> style computes the pairwise
+in the eFF formulation.  The <em>eff/cut</em> style computes the pairwise
 Coulomb interactions between nuclei and electrons (E_NN,E_Ne,E_ee),
 and the quantum-derived Pauli (E_PR) and Kinetic energy interactions
 potentials between electrons (E_KE) for a total energy expression
-given as,
-</P>
-<CENTER><IMG SRC = "Eqs/eff_energy_expression.jpg">
-</CENTER>
-<P>The individual terms are defined as follows:
-</P>
-<CENTER><IMG SRC = "Eqs/eff_KE.jpg">
-</CENTER>
-<CENTER><IMG SRC = "Eqs/eff_NN.jpg">
-</CENTER>
-<CENTER><IMG SRC = "Eqs/eff_Ne.jpg">
-</CENTER>
-<CENTER><IMG SRC = "Eqs/eff_ee.jpg">
-</CENTER>
-<CENTER><IMG SRC = "Eqs/eff_Pauli.jpg">
-</CENTER>
-<P>where, s_i correspond to the electron sizes, the sigmas i's to the
+given as,</p>
+<img alt="_images/eff_energy_expression.jpg" class="align-center" src="_images/eff_energy_expression.jpg" />
+<p>The individual terms are defined as follows:</p>
+<img alt="_images/eff_KE.jpg" class="align-center" src="_images/eff_KE.jpg" />
+<img alt="_images/eff_NN.jpg" class="align-center" src="_images/eff_NN.jpg" />
+<img alt="_images/eff_Ne.jpg" class="align-center" src="_images/eff_Ne.jpg" />
+<img alt="_images/eff_ee.jpg" class="align-center" src="_images/eff_ee.jpg" />
+<img alt="_images/eff_Pauli.jpg" class="align-center" src="_images/eff_Pauli.jpg" />
+<p>where, s_i correspond to the electron sizes, the sigmas i&#8217;s to the
 fixed spins of the electrons, Z_i to the charges on the nuclei, R_ij
 to the distances between the nuclei or the nuclei and electrons, and
 r_ij to the distances between electrons.  For additional details see
-<A HREF = "#Jaramillo-Botero">(Jaramillo-Botero)</A>.
-</P>
-<P>The overall electrostatics energy is given in Hartree units of energy
+<a class="reference internal" href="#jaramillo-botero"><span>(Jaramillo-Botero)</span></a>.</p>
+<p>The overall electrostatics energy is given in Hartree units of energy
 by default and can be modified by an energy-conversion constant,
-according to the units chosen (see <A HREF = "units.html">electron_units</A>).  The
+according to the units chosen (see <a class="reference internal" href="units.html"><em>electron_units</em></a>).  The
 cutoff Rc, given in Bohrs (by default), truncates the interaction
 distance.  The recommended cutoff for this pair style should follow
 the minimum image criterion, i.e. half of the minimum unit cell
-length.
-</P>
-<P>Style <I>eff/long</I> (not yet available) computes the same interactions as
-style <I>eff/cut</I> except that an additional damping factor is applied so
+length.</p>
+<p>Style <em>eff/long</em> (not yet available) computes the same interactions as
+style <em>eff/cut</em> except that an additional damping factor is applied so
 it can be used in conjunction with the
-<A HREF = "kspace_style.html">kspace_style</A> command and its <I>ewald</I> or <I>pppm</I>
+<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command and its <em>ewald</em> or <em>pppm</em>
 option.  The Coulombic cutoff specified for this style means that
 pairwise interactions within this distance are computed directly;
-interactions outside that distance are computed in reciprocal space.
-</P>
-<P>This potential is designed to be used with <A HREF = "atom_style.html">atom_style
-electron</A> definitions, in order to handle the
-description of systems with interacting nuclei and explicit electrons.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+interactions outside that distance are computed in reciprocal space.</p>
+<p>This potential is designed to be used with <a class="reference internal" href="atom_style.html"><em>atom_style electron</em></a> definitions, in order to handle the
+description of systems with interacting nuclei and explicit electrons.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands, or by mixing as described below:
-</P>
-<UL><LI>cutoff (distance units) 
-</UL>
-<P>For <I>eff/cut</I>, the cutoff coefficient is optional.  If it is not used
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands, or by mixing as described below:</p>
+<ul class="simple">
+<li>cutoff (distance units)</li>
+</ul>
+<p>For <em>eff/cut</em>, the cutoff coefficient is optional.  If it is not used
 (as in some of the examples above), the default global value specified
-in the pair_style command is used.
-</P>
-<P>For <I>eff/long</I> (not yet available) no cutoff will be specified for an
-individual I,J type pair via the <A HREF = "pair_coeff.html">pair_coeff</A> command.
+in the pair_style command is used.</p>
+<p>For <em>eff/long</em> (not yet available) no cutoff will be specified for an
+individual I,J type pair via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command.
 All type pairs use the same global cutoff specified in the pair_style
-command.
-</P>
-<HR>
-
-<P>The <I>limit/eradius</I> and <I>pressure/evirials</I> keywrods are optional.
-Neither or both must be specified.  If not specified they are unset.
-</P>
-<P>The <I>limit/eradius</I> keyword is used to restrain electron size from
+command.</p>
+<hr class="docutils" />
+<p>The <em>limit/eradius</em> and <em>pressure/evirials</em> keywrods are optional.
+Neither or both must be specified.  If not specified they are unset.</p>
+<p>The <em>limit/eradius</em> keyword is used to restrain electron size from
 becoming excessively diffuse at very high temperatures were the
 Gaussian wave packet representation breaks down, and from expanding as
 free particles to infinite size.  If unset, electron radius is free to
 increase without bounds.  If set, a restraining harmonic potential of
-the form E = 1/2k_ss^2 for s > L_box/2, where k_s = 1 Hartrees/Bohr^2,
-is applied on the electron radius.
-</P>
-<P>The <I>pressure/evirials</I> keyword is used to control between two types
+the form E = 1/2k_ss^2 for s &gt; L_box/2, where k_s = 1 Hartrees/Bohr^2,
+is applied on the electron radius.</p>
+<p>The <em>pressure/evirials</em> keyword is used to control between two types
 of pressure computation: if unset, the computed pressure does not
 include the electronic radial virials contributions to the total
 pressure (scalar or tensor).  If set, the computed pressure will
 include the electronic radial virial contributions to the total
-pressure (scalar and tensor).
-</P>
-<P>The <I>ecp</I> keyword is used to associate an ECP representation for a
+pressure (scalar and tensor).</p>
+<p>The <em>ecp</em> keyword is used to associate an ECP representation for a
 particular atom type.  The ECP captures the orbital overlap between a
 core pseudo particle and valence electrons within the Pauli repulsion.
 A list of type:element-symbol pairs may be provided for all ECP
-representations, after the "ecp" keyword.
-</P>
-<P>IMPORTANT NOTE: Default ECP parameters are provided for C, N, O, Al,
+representations, after the &#8220;ecp&#8221; keyword.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Default ECP parameters are provided for C, N, O, Al,
 and Si.  Users can modify these using the pair_coeff command as
 exemplified above.  For this, the User must distinguish between two
 different functional forms supported, one that captures the orbital
 overlap assuming the s-type core interacts with an s-like valence
 electron (s-s) and another that assumes the interaction is s-p.  For
 systems that exhibit significant p-character (e.g. C, N, O) the s-p
-form is recommended. The "s" ECP form requires 3 parameters and the
-"p" 5 parameters.
-</P>
-<P>IMPORTANT NOTE: there are two different pressures that can be reported
+form is recommended. The &#8220;s&#8221; ECP form requires 3 parameters and the
+&#8220;p&#8221; 5 parameters.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">there are two different pressures that can be reported
 for eFF when defining this pair_style, one (default) that considers
 electrons do not contribute radial virial components (i.e. electrons
-treated as incompressible 'rigid' spheres) and one that does.  The
+treated as incompressible &#8216;rigid&#8217; spheres) and one that does.  The
 radial electronic contributions to the virials are only tallied if the
 flexible pressure option is set, and this will affect both global and
 per-atom quantities.  In principle, the true pressure of a system is
 somewhere in between the rigid and the flexible eFF pressures, but,
 for most cases, the difference between these two pressures will not be
 significant over long-term averaged runs (i.e. even though the energy
-partitioning changes, the total energy remains similar).
-</P>
-<HR>
-
-<P>IMPORTANT NOTE: This implemention of eFF gives a reasonably accurate
-description for systems containing nuclei from Z = 1-6 in "all
-electron" representations.  For systems with increasingly
+partitioning changes, the total energy remains similar).</p>
+</div>
+<hr class="docutils" />
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">This implemention of eFF gives a reasonably accurate
+description for systems containing nuclei from Z = 1-6 in &#8220;all
+electron&#8221; representations.  For systems with increasingly
 non-spherical electrons, Users should use the ECP representations.
 ECPs are now supported and validated for most of the 2nd and 3rd row
 elements of the p-block.  Predefined parameters are provided for C, N,
 O, Al, and Si.  The ECP captures the orbital overlap between the core
 and valence electrons (i.e. Pauli repulsion) with one of the
-functional forms:
-</P>
-<CENTER><IMG SRC = "Eqs/eff_ECP1.jpg">
-</CENTER>
-<CENTER><IMG SRC = "Eqs/eff_ECP2.jpg">
-</CENTER>
-<P>Where the 1st form correspond to core interactions with s-type valence
+functional forms:</p>
+</div>
+<img alt="_images/eff_ECP1.jpg" class="align-center" src="_images/eff_ECP1.jpg" />
+<img alt="_images/eff_ECP2.jpg" class="align-center" src="_images/eff_ECP2.jpg" />
+<p>Where the 1st form correspond to core interactions with s-type valence
 electrons and the 2nd to core interactions with p-type valence
-electrons.
-</P>
-<P>The current version adds full support for models with fixed-core and
+electrons.</p>
+<p>The current version adds full support for models with fixed-core and
 ECP definitions.  to enable larger timesteps (i.e. by avoiding the
 high frequency vibrational modes -translational and radial- of the 2 s
 electrons), and in the ECP case to reduce the increased orbital
-complexity in higher Z elements (up to Z<18).  A fixed-core should be
+complexity in higher Z elements (up to Z&lt;18).  A fixed-core should be
 defined with a mass that includes the corresponding nuclear mass plus
 the 2 s electrons in atomic mass units (2x5.4857990943e-4), and a
 radius equivalent to that of minimized 1s electrons (see examples
@@ -234,9 +332,8 @@ described with a mass that includes the corresponding nuclear mass,
 plus all the core electrons (i.e no outer shell electrons), and a
 radius equivalent to that of a corresponding minimized full-electron
 system.  The charge for a pseudo-core atom should be given by the
-number of outer shell electrons.
-</P>
-<P>In general, eFF excels at computing the properties of materials in
+number of outer shell electrons.</p>
+<p>In general, eFF excels at computing the properties of materials in
 extreme conditions and tracing the system dynamics over multi-picosend
 timescales; this is particularly relevant where electron excitations
 can change significantly the nature of bonding in the system. It can
@@ -253,73 +350,117 @@ and nodeless and valid for covalent compounds such as dense hydrogen,
 hydrocarbons, and diamond; alkali metals (e.g. lithium), alkali earth
 metals (e.g. beryllium) and semimetals such as boron; and various
 compounds containing ionic and/or multicenter bonds, such as boron
-dihydride.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the cutoff distance for the
-<I>eff/cut</I> style can be mixed.  The default mix value is <I>geometric</I>.
-See the "pair_modify" command for details.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> shift option is not relevant for
-these pair styles.
-</P>
-<P>The <I>eff/long</I> (not yet available) style supports the
-<A HREF = "pair_modify.html">pair_modify</A> table option for tabulation of the
-short-range portion of the long-range Coulombic interaction.
-</P>
-<P>These pair styles do not support the <A HREF = "pair_modify.html">pair_modify</A>
+dihydride.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the cutoff distance for the
+<em>eff/cut</em> style can be mixed.  The default mix value is <em>geometric</em>.
+See the &#8220;pair_modify&#8221; command for details.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option is not relevant for
+these pair styles.</p>
+<p>The <em>eff/long</em> (not yet available) style supports the
+<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option for tabulation of the
+short-range portion of the long-range Coulombic interaction.</p>
+<p>These pair styles do not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 tail option for adding long-range tail corrections to energy and
-pressure.
-</P>
-<P>These pair styles write their information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-</P>
-<P>These pair styles can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  They do not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>These pair styles will only be enabled if LAMMPS is built with the
+pressure.</p>
+<p>These pair styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.</p>
+<p>These pair styles can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>These pair styles will only be enabled if LAMMPS is built with the
 USER-EFF package.  It will only be enabled if LAMMPS was built with
-that package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
-section for more info.
-</P>
-<P>These pair styles require that particles store electron attributes
+that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
+section for more info.</p>
+<p>These pair styles require that particles store electron attributes
 such as radius, radial velocity, and radital force, as defined by the
-<A HREF = "atom_style.html">atom_style</A>.  The <I>electron</I> atom style does all of
-this.
-</P>
-<P>Thes pair styles require you to use the <A HREF = "comm_modify.html">comm_modify vel
-yes</A> command so that velocites are stored by ghost
-atoms.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>If not specified, limit_eradius = 0 and pressure_with_evirials = 0.
-</P>
-<HR>
-
-<A NAME = "Su"></A>
-
-<P><B>(Su)</B> Su and Goddard, Excited Electron Dynamics Modeling of Warm
-Dense Matter, Phys Rev Lett, 99:185003 (2007).
-</P>
-<A NAME = "Jaramillo-Botero"></A>
-
-<P><B>(Jaramillo-Botero)</B> Jaramillo-Botero, Su, Qi, Goddard, Large-scale,
+<a class="reference internal" href="atom_style.html"><em>atom_style</em></a>.  The <em>electron</em> atom style does all of
+this.</p>
+<p>Thes pair styles require you to use the <a class="reference internal" href="comm_modify.html"><em>comm_modify vel yes</em></a> command so that velocites are stored by ghost
+atoms.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>If not specified, limit_eradius = 0 and pressure_with_evirials = 0.</p>
+<hr class="docutils" />
+<p id="su"><strong>(Su)</strong> Su and Goddard, Excited Electron Dynamics Modeling of Warm
+Dense Matter, Phys Rev Lett, 99:185003 (2007).</p>
+<p id="jaramillo-botero"><strong>(Jaramillo-Botero)</strong> Jaramillo-Botero, Su, Qi, Goddard, Large-scale,
 Long-term Non-adiabatic Electron Molecular Dynamics for Describing
 Material Properties and Phenomena in Extreme Environments, J Comp
-Chem, 32, 497-512 (2011).
-</P>
-</HTML>
+Chem, 32, 497-512 (2011).</p>
+</div>
+</div>
+
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diff --git a/doc/pair_eim.html b/doc/pair_eim.html
index 01867a598e..06c2341c02 100644
--- a/doc/pair_eim.html
+++ b/doc/pair_eim.html
@@ -1,181 +1,338 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>pair_style eim command 
-</H3>
-<H3>pair_style eim/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style style 
-</PRE>
-<UL><LI>style = <I>eim</I> 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style eim
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
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+      
+    <li>pair_style eim command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-eim-command">
+<span id="index-0"></span><h1>pair_style eim command<a class="headerlink" href="#pair-style-eim-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-eim-omp-command">
+<h1>pair_style eim/omp command<a class="headerlink" href="#pair-style-eim-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style style
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>eim</em></li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style eim
 pair_coeff * * Na Cl ../potentials/ffield.eim Na Cl
 pair_coeff * * Na Cl ffield.eim  Na Na Na Cl
-pair_coeff * * Na Cl ../potentials/ffield.eim Cl NULL Na 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>eim</I> computes pairwise interactions for ionic compounds
-using embedded-ion method (EIM) potentials <A HREF = "#Zhou">(Zhou)</A>.  The
-energy of the system E is given by
-</P>
-<CENTER><IMG SRC = "Eqs/pair_eim1.jpg">
-</CENTER>
-<P>The first term is a double pairwise sum over the J neighbors of all I
+pair_coeff * * Na Cl ../potentials/ffield.eim Cl NULL Na
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>eim</em> computes pairwise interactions for ionic compounds
+using embedded-ion method (EIM) potentials <a class="reference internal" href="pair_polymorphic.html#zhou"><span>(Zhou)</span></a>.  The
+energy of the system E is given by</p>
+<img alt="_images/pair_eim1.jpg" class="align-center" src="_images/pair_eim1.jpg" />
+<p>The first term is a double pairwise sum over the J neighbors of all I
 atoms, where phi_ij is a pair potential.  The second term sums over
 the embedding energy E_i of atom I, which is a function of its charge
 q_i and the electrical potential sigma_i at its location.  E_i, q_i,
-and sigma_i are calculated as
-</P>
-<CENTER><IMG SRC = "Eqs/pair_eim2.jpg">
-</CENTER>
-<P>where eta_ji is a pairwise function describing electron flow from atom
+and sigma_i are calculated as</p>
+<img alt="_images/pair_eim2.jpg" class="align-center" src="_images/pair_eim2.jpg" />
+<p>where eta_ji is a pairwise function describing electron flow from atom
 I to atom J, and psi_ij is another pairwise function.  The multi-body
 nature of the EIM potential is a result of the embedding energy term.
 A complete list of all the pair functions used in EIM is summarized
-below
-</P>
-<CENTER><IMG SRC = "Eqs/pair_eim3.jpg">
-</CENTER>
-<P>Here E_b, r_e, r_(c,phi), alpha, beta, A_(psi), zeta, r_(s,psi),
+below</p>
+<img alt="_images/pair_eim3.jpg" class="align-center" src="_images/pair_eim3.jpg" />
+<p>Here E_b, r_e, r_(c,phi), alpha, beta, A_(psi), zeta, r_(s,psi),
 r_(c,psi), A_(eta), r_(s,eta), r_(c,eta), chi, and pair function type
 p are parameters, with subscripts ij indicating the two species of
-atoms in the atomic pair.
-</P>
-<P>IMPORTANT NOTE: Even though the EIM potential is treating atoms as
-charged ions, you should not use a LAMMPS <A HREF = "atom_style.html">atom_style</A>
+atoms in the atomic pair.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Even though the EIM potential is treating atoms as
+charged ions, you should not use a LAMMPS <a class="reference internal" href="atom_style.html"><em>atom_style</em></a>
 that stores a charge on each atom and thus requires you to assign a
-charge to each atom, e.g. the <I>charge</I> or <I>full</I> atom styles.  This is
+charge to each atom, e.g. the <em>charge</em> or <em>full</em> atom styles.  This is
 because the EIM potential infers the charge on an atom from the
-equation above for q_i; you do not assign charges explicitly.
-</P>
-<HR>
-
-<P>All the EIM parameters are listed in a potential file which is
-specified by the <A HREF = "pair_coeff.html">pair_coeff</A> command.  This is an
-ASCII text file in a format described below.  The "ffield.eim" file
-included in the "potentials" directory of the LAMMPS distribution
+equation above for q_i; you do not assign charges explicitly.</p>
+</div>
+<hr class="docutils" />
+<p>All the EIM parameters are listed in a potential file which is
+specified by the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command.  This is an
+ASCII text file in a format described below.  The &#8220;ffield.eim&#8221; file
+included in the &#8220;potentials&#8221; directory of the LAMMPS distribution
 currently includes nine elements Li, Na, K, Rb, Cs, F, Cl, Br, and I.
 A system with any combination of these elements can be modeled.  This
-file is parameterized in terms of LAMMPS <A HREF = "units.html">metal units</A>.
-</P>
-<P>Note that unlike other potentials, cutoffs for EIM potentials are not
+file is parameterized in terms of LAMMPS <a class="reference internal" href="units.html"><em>metal units</em></a>.</p>
+<p>Note that unlike other potentials, cutoffs for EIM potentials are not
 set in the pair_style or pair_coeff command; they are specified in the
 EIM potential file itself.  Likewise, the EIM potential file lists
-atomic masses; thus you do not need to use the <A HREF = "mass.html">mass</A>
-command to specify them.
-</P>
-<P>Only a single pair_coeff command is used with the <I>eim</I> style which
+atomic masses; thus you do not need to use the <a class="reference internal" href="mass.html"><em>mass</em></a>
+command to specify them.</p>
+<p>Only a single pair_coeff command is used with the <em>eim</em> style which
 specifies an EIM potential file and the element(s) to extract
 information for.  The EIM elements are mapped to LAMMPS atom types by
 specifying N additional arguments after the filename in the pair_coeff
-command, where N is the number of LAMMPS atom types:
-</P>
-<UL><LI>Elem1, Elem2, ...
-<LI>EIM potential file
-<LI>N element names = mapping of EIM elements to atom types 
-</UL>
-<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
-to specify the path for the potential file.
-</P>
-<P>As an example like one of those above, suppose you want to model a
+command, where N is the number of LAMMPS atom types:</p>
+<ul class="simple">
+<li>Elem1, Elem2, ...</li>
+<li>EIM potential file</li>
+<li>N element names = mapping of EIM elements to atom types</li>
+</ul>
+<p>See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways
+to specify the path for the potential file.</p>
+<p>As an example like one of those above, suppose you want to model a
 system with Na and Cl atoms.  If your LAMMPS simulation has 4 atoms
 types and you want the 1st 3 to be Na, and the 4th to be Cl, you would
-use the following pair_coeff command:
-</P>
-<PRE>pair_coeff * * Na Cl ffield.eim Na Na Na Cl 
-</PRE>
-<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+use the following pair_coeff command:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * Na Cl ffield.eim Na Na Na Cl
+</pre></div>
+</div>
+<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The filename is the EIM potential file.  The Na and Cl arguments
 (before the file name) are the two elements for which info will be
 extracted from the potentail file.  The first three trailing Na
 arguments map LAMMPS atom types 1,2,3 to the EIM Na element.  The
-final Cl argument maps LAMMPS atom type 4 to the EIM Cl element.
-</P>
-<P>If a mapping value is specified as NULL, the mapping is not performed.
-This can be used when an <I>eim</I> potential is used as part of the
-<I>hybrid</I> pair style.  The NULL values are placeholders for atom types
-that will be used with other potentials.
-</P>
-<P>The ffield.eim file in the <I>potentials</I> directory of the LAMMPS
-distribution is formated as follows:
-</P>
-<P>Lines starting with # are comments and are ignored by LAMMPS.  Lines
-starting with "global:" include three global values. The first value
+final Cl argument maps LAMMPS atom type 4 to the EIM Cl element.</p>
+<p>If a mapping value is specified as NULL, the mapping is not performed.
+This can be used when an <em>eim</em> potential is used as part of the
+<em>hybrid</em> pair style.  The NULL values are placeholders for atom types
+that will be used with other potentials.</p>
+<p>The ffield.eim file in the <em>potentials</em> directory of the LAMMPS
+distribution is formated as follows:</p>
+<p>Lines starting with # are comments and are ignored by LAMMPS.  Lines
+starting with &#8220;global:&#8221; include three global values. The first value
 divides the cations from anions, i.e., any elements with
 electronegativity above this value are viewed as anions, and any
 elements with electronegativity below this value are viewed as
 cations. The second and third values are related to the cutoff
 function - i.e. the 0.510204, 1.64498, and 0.010204 shown in the above
-equation can be derived from these values.
-</P>
-<P>Lines starting with "element:" are formatted as follows: name of
+equation can be derived from these values.</p>
+<p>Lines starting with &#8220;element:&#8221; are formatted as follows: name of
 element, atomic number, atomic mass, electronic negativity, atomic
 radius (LAMMPS ignores it), ionic radius (LAMMPS ignores it), cohesive
-energy (LAMMPS ignores it), and q0 (must be 0).
-</P>
-<P>Lines starting with "pair:" are entered as: element 1, element 2,
+energy (LAMMPS ignores it), and q0 (must be 0).</p>
+<p>Lines starting with &#8220;pair:&#8221; are entered as: element 1, element 2,
 r_(c,phi), r_(c,phi) (redundant for historical reasons), E_b, r_e,
 alpha, beta, r_(c,eta), A_(eta), r_(s,eta), r_(c,psi), A_(psi), zeta,
-r_(s,psi), and p.
-</P>
-<P>The lines in the file can be in any order; LAMMPS extracts the info it
-needs.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+r_(s,psi), and p.</p>
+<p>The lines in the file can be in any order; LAMMPS extracts the info it
+needs.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This style is part of the MANYBODY package.  It is only enabled if
+LAMMPS was built with that package (which it is by default).</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="zhou"><strong>(Zhou)</strong> Zhou, submitted for publication (2010).  Please contact
+Xiaowang Zhou (Sandia) for details via email at xzhou at sandia.gov.</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This style is part of the MANYBODY package.  It is only enabled if
-LAMMPS was built with that package (which it is by default).
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
 
-<A NAME = "Zhou"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Zhou)</B> Zhou, submitted for publication (2010).  Please contact
-Xiaowang Zhou (Sandia) for details via email at xzhou at sandia.gov.
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
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\ No newline at end of file
diff --git a/doc/pair_gauss.html b/doc/pair_gauss.html
index a3753aab3c..25bbc990de 100644
--- a/doc/pair_gauss.html
+++ b/doc/pair_gauss.html
@@ -1,172 +1,328 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
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-
-
-<HR>
-
-<H3>pair_style gauss command 
-</H3>
-<H3>pair_style gauss/gpu command 
-</H3>
-<H3>pair_style gauss/omp command 
-</H3>
-<H3>pair_style gauss/cut command 
-</H3>
-<H3>pair_style gauss/cut/omp command 
-</H3>
-<P><B>Syntax:</B> 
-</P>
-<PRE>pair_style gauss cutoff
-pair_style gauss/cut cutoff 
-</PRE>
-<UL><LI>cutoff = global cutoff for Gauss interactions (distance units) 
-</UL>
-<P><B>Examples:</B> 
-</P>
-<PRE>pair_style gauss 12.0 
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style gauss command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-gauss-command">
+<span id="index-0"></span><h1>pair_style gauss command<a class="headerlink" href="#pair-style-gauss-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-gauss-gpu-command">
+<h1>pair_style gauss/gpu command<a class="headerlink" href="#pair-style-gauss-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-gauss-omp-command">
+<h1>pair_style gauss/omp command<a class="headerlink" href="#pair-style-gauss-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-gauss-cut-command">
+<h1>pair_style gauss/cut command<a class="headerlink" href="#pair-style-gauss-cut-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-gauss-cut-omp-command">
+<h1>pair_style gauss/cut/omp command<a class="headerlink" href="#pair-style-gauss-cut-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style gauss cutoff
+pair_style gauss/cut cutoff
+</pre></div>
+</div>
+<ul class="simple">
+<li>cutoff = global cutoff for Gauss interactions (distance units)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style gauss 12.0
 pair_coeff * * 1.0 0.9
-pair_coeff 1 4 1.0 0.9 10.0 
-</PRE>
-<PRE>pair_style gauss/cut 3.5
-pair_coeff 1 4 0.2805 1.45 0.112 
-</PRE>
-<P><B>Description:</B> 
-</P>
-<P>Style <I>gauss</I> computes a tethering potential of the form
-</P>
-<CENTER><IMG SRC = "Eqs/pair_gauss.jpg">
-</CENTER>
-<P>between an atom and its corresponding tether site which will typically
-be a frozen atom in the simulation.  Rc is the cutoff.
-</P>
-<P>The following coefficients must be defined for each pair of atom types
-via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples above,
+pair_coeff 1 4 1.0 0.9 10.0
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style gauss/cut 3.5
+pair_coeff 1 4 0.2805 1.45 0.112
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>gauss</em> computes a tethering potential of the form</p>
+<img alt="_images/pair_gauss.jpg" class="align-center" src="_images/pair_gauss.jpg" />
+<p>between an atom and its corresponding tether site which will typically
+be a frozen atom in the simulation.  Rc is the cutoff.</p>
+<p>The following coefficients must be defined for each pair of atom types
+via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples above,
 or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands:
-</P>
-<UL><LI>A (energy units)
-<LI>B (1/distance^2 units) 
-<LI>cutoff (distance units) 
-</UL>
-<P>The last coefficient is optional. If not specified, the global cutoff
-is used.
-</P>
-<P>Style <I>gauss/cut</I> computes a generalized Gaussian interaction potential 
-between pairs of particles:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_gauss_cut.jpg">
-</CENTER>
-<P>where H determines together with the standard deviation sigma_h the
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands:</p>
+<ul class="simple">
+<li>A (energy units)</li>
+<li>B (1/distance^2 units)</li>
+<li>cutoff (distance units)</li>
+</ul>
+<p>The last coefficient is optional. If not specified, the global cutoff
+is used.</p>
+<p>Style <em>gauss/cut</em> computes a generalized Gaussian interaction potential
+between pairs of particles:</p>
+<img alt="_images/pair_gauss_cut.jpg" class="align-center" src="_images/pair_gauss_cut.jpg" />
+<p>where H determines together with the standard deviation sigma_h the
 peak height of the Gaussian function, and r_mh the peak position.
 Examples of the use of the Gaussian potentials include implicit
-solvent simulations of salt ions <A HREF = "#Lenart">(Lenart)</A> and of surfactants
-<A HREF = "#Jusufi">(Jusufi)</A>.  In these instances the Gaussian potential mimics
+solvent simulations of salt ions <a class="reference internal" href="#lenart"><span>(Lenart)</span></a> and of surfactants
+<a class="reference internal" href="#jusufi"><span>(Jusufi)</span></a>.  In these instances the Gaussian potential mimics
 the hydration barrier between a pair of particles. The hydration
 barrier is located at r_mh and has a width of sigma_h. The prefactor
-determines the hight of the potential barrier.
-</P>
-<P>The following coefficients must be defined for each pair of atom types
-via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the example above,
+determines the hight of the potential barrier.</p>
+<p>The following coefficients must be defined for each pair of atom types
+via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the example above,
 or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands:
-</P>
-<UL><LI>H (energy * distance units)
-<LI>r_mh (distance units)
-<LI>sigma_h (distance units) 
-</UL>
-<P>The global cutoff (r_c) specified in the pair_style command is used.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands:</p>
+<ul class="simple">
+<li>H (energy * distance units)</li>
+<li>r_mh (distance units)</li>
+<li>sigma_h (distance units)</li>
+</ul>
+<p>The global cutoff (r_c) specified in the pair_style command is used.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the "-suffix command-line
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the &#8220;-suffix command-line
 switch7_Section_start.html#start_6 when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>These pair styles do not support mixing. Thus, coefficients for all
-I,J pairs must be specified explicitly.
-</P>
-<P>The <I>gauss</I> style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>These pair styles do not support mixing. Thus, coefficients for all
+I,J pairs must be specified explicitly.</p>
+<p>The <em>gauss</em> style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 shift option. There is no effect due to the Gaussian well beyond the
-cutoff; hence reasonable cutoffs need to be specified.
-</P>
-<P>The <I>gauss/cut</I> style supports the <A HREF = "pair_modify.html">pair_modify</A> shift
+cutoff; hence reasonable cutoffs need to be specified.</p>
+<p>The <em>gauss/cut</em> style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
 option for the energy of the Gauss-potential portion of the pair
-interaction.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> table and tail options are not
-relevant for these pair styles.
-</P>
-<P>These pair styles write their information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-</P>
-<P>These pair styles can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  They do not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<P>The <I>gauss</I> pair style tallies an "occupancy" count of how many Gaussian-well
+interaction.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table and tail options are not
+relevant for these pair styles.</p>
+<p>These pair styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.</p>
+<p>These pair styles can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+<p>The <em>gauss</em> pair style tallies an &#8220;occupancy&#8221; count of how many Gaussian-well
 sites have an atom within the distance at which the force is a maximum
-= sqrt(0.5/b).  This quantity can be accessed via the <A HREF = "compute_pair.html">compute
-pair</A> command as a vector of values of length 1.
-</P>
-<P>To print this quantity to the log file (with a descriptive column
-heading) the following commands could be included in an input script:
-</P>
-<PRE>compute gauss all pair gauss
+= sqrt(0.5/b).  This quantity can be accessed via the <a class="reference internal" href="compute_pair.html"><em>compute pair</em></a> command as a vector of values of length 1.</p>
+<p>To print this quantity to the log file (with a descriptive column
+heading) the following commands could be included in an input script:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute gauss all pair gauss
 variable occ equal c_gauss[1]
-thermo_style custom step temp epair v_occ 
-</PRE>
-<HR>
+thermo_style custom step temp epair v_occ
+</pre></div>
+</div>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>The <em>gauss/cut</em> style is part of the &#8220;user-misc&#8221; package. It is only
+enabled if LAMMPS is build with that package. See the <span class="xref std std-ref">Making of LAMMPS</span> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>,
+<a class="reference internal" href="pair_coul_diel.html"><em>pair_style coul/diel</em></a></p>
+<p><strong>Default:</strong> none</p>
+<p id="lenart"><strong>(Lenart)</strong> Lenart , Jusufi, and Panagiotopoulos, J Chem Phys, 126,
+044509 (2007).</p>
+<p id="jusufi"><strong>(Jusufi)</strong> Jusufi, Hynninen, and Panagiotopoulos, J Phys Chem B, 112,
+13783 (2008).</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>The <I>gauss/cut</I> style is part of the "user-misc" package. It is only
-enabled if LAMMPS is build with that package. See the <A HREF = "Section_start.html#3">Making of
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, 
-<A HREF = "pair_coul_diel.html">pair_style coul/diel</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<A NAME = "Lenart"></A>
 
-<P><B>(Lenart)</B> Lenart , Jusufi, and Panagiotopoulos, J Chem Phys, 126,
-044509 (2007).
-</P>
-<A NAME = "Jusufi"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Jusufi)</B> Jusufi, Hynninen, and Panagiotopoulos, J Phys Chem B, 112,
-13783 (2008).
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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diff --git a/doc/pair_gayberne.html b/doc/pair_gayberne.html
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+++ b/doc/pair_gayberne.html
@@ -1,123 +1,232 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>pair_style gayberne command 
-</H3>
-<H3>pair_style gayberne/gpu command 
-</H3>
-<H3>pair_style gayberne/intel command 
-</H3>
-<H3>pair_style gayberne/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style gayberne gamma upsilon mu cutoff 
-</PRE>
-<UL><LI>gamma = shift for potential minimum (typically 1)
-<LI>upsilon = exponent for eta orientation-dependent energy function
-<LI>mu = exponent for chi orientation-dependent energy function
-<LI>cutoff = global cutoff for interactions (distance units) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style gayberne 1.0 1.0 1.0 10.0
-pair_coeff * * 1.0 1.7 1.7 3.4 3.4 1.0 1.0 1.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>gayberne</I> styles compute a Gay-Berne anisotropic LJ interaction
-<A HREF = "#Berardi">(Berardi)</A> between pairs of ellipsoidal particles or an
-ellipsoidal and spherical particle via the formulas
-</P>
-<CENTER><IMG SRC = "Eqs/pair_gayberne.jpg">
-</CENTER>
-<P>where A1 and A2 are the transformation matrices from the simulation
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+  <ul class="wy-breadcrumbs">
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+      
+    <li>pair_style gayberne command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-gayberne-command">
+<span id="index-0"></span><h1>pair_style gayberne command<a class="headerlink" href="#pair-style-gayberne-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-gayberne-gpu-command">
+<h1>pair_style gayberne/gpu command<a class="headerlink" href="#pair-style-gayberne-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-gayberne-intel-command">
+<h1>pair_style gayberne/intel command<a class="headerlink" href="#pair-style-gayberne-intel-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-gayberne-omp-command">
+<h1>pair_style gayberne/omp command<a class="headerlink" href="#pair-style-gayberne-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style gayberne gamma upsilon mu cutoff
+</pre></div>
+</div>
+<ul class="simple">
+<li>gamma = shift for potential minimum (typically 1)</li>
+<li>upsilon = exponent for eta orientation-dependent energy function</li>
+<li>mu = exponent for chi orientation-dependent energy function</li>
+<li>cutoff = global cutoff for interactions (distance units)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style gayberne 1.0 1.0 1.0 10.0
+pair_coeff * * 1.0 1.7 1.7 3.4 3.4 1.0 1.0 1.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>gayberne</em> styles compute a Gay-Berne anisotropic LJ interaction
+<a class="reference internal" href="#berardi"><span>(Berardi)</span></a> between pairs of ellipsoidal particles or an
+ellipsoidal and spherical particle via the formulas</p>
+<img alt="_images/pair_gayberne.jpg" class="align-center" src="_images/pair_gayberne.jpg" />
+<p>where A1 and A2 are the transformation matrices from the simulation
 box frame to the body frame and r12 is the center to center vector
 between the particles.  Ur controls the shifted distance dependent
 interaction based on the distance of closest approach of the two
 particles (h12) and the user-specified shift parameter gamma.  When
 both particles are spherical, the formula reduces to the usual
 Lennard-Jones interaction (see details below for when Gay-Berne treats
-a particle as "spherical").
-</P>
-<P>For large uniform molecules it has been shown that the energy
+a particle as &#8220;spherical&#8221;).</p>
+<p>For large uniform molecules it has been shown that the energy
 parameters are approximately representable in terms of local contact
-curvatures <A HREF = "#Everaers">(Everaers)</A>:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_gayberne2.jpg">
-</CENTER>
-<P>The variable names utilized as potential parameters are for the most
-part taken from <A HREF = "#Everaers">(Everaers)</A> in order to be consistent with
-the <A HREF = "pair_resquared.html">RE-squared pair potential</A>.  Details on the
+curvatures <a class="reference internal" href="pair_resquared.html#everaers"><span>(Everaers)</span></a>:</p>
+<img alt="_images/pair_gayberne2.jpg" class="align-center" src="_images/pair_gayberne2.jpg" />
+<p>The variable names utilized as potential parameters are for the most
+part taken from <a class="reference internal" href="pair_resquared.html#everaers"><span>(Everaers)</span></a> in order to be consistent with
+the <a class="reference internal" href="pair_resquared.html"><em>RE-squared pair potential</em></a>.  Details on the
 upsilon and mu parameters are given
-<A HREF = "PDF/pair_resquared_extra.pdf">here</A>.
-</P>
-<P>More details of the Gay-Berne formulation are given in the references
-listed below and in <A HREF = "PDF/pair_gayberne_extra.pdf">this supplementary
-document</A>.
-</P>
-<P>Use of this pair style requires the NVE, NVT, or NPT fixes with the
-<I>asphere</I> extension (e.g. <A HREF = "fix_nve_asphere.html">fix nve/asphere</A>) in
-order to integrate particle rotation.  Additionally, <A HREF = "atom_style.html">atom_style
-ellipsoid</A> should be used since it defines the
-rotational state and the size and shape of each ellipsoidal particle.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+<a class="reference external" href="PDF/pair_resquared_extra.pdf">here</a>.</p>
+<p>More details of the Gay-Berne formulation are given in the references
+listed below and in <a class="reference external" href="PDF/pair_gayberne_extra.pdf">this supplementary document</a>.</p>
+<p>Use of this pair style requires the NVE, NVT, or NPT fixes with the
+<em>asphere</em> extension (e.g. <a class="reference internal" href="fix_nve_asphere.html"><em>fix nve/asphere</em></a>) in
+order to integrate particle rotation.  Additionally, <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a> should be used since it defines the
+rotational state and the size and shape of each ellipsoidal particle.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands, or by mixing as described below:
-</P>
-<UL><LI>epsilon = well depth (energy units)
-<LI>sigma = minimum effective particle radii (distance units)
-<LI>epsilon_i_a = relative well depth of type I for side-to-side interactions
-<LI>epsilon_i_b = relative well depth of type I for face-to-face interactions
-<LI>epsilon_i_c = relative well depth of type I for end-to-end interactions
-<LI>epsilon_j_a = relative well depth of type J for side-to-side interactions
-<LI>epsilon_j_b = relative well depth of type J for face-to-face interactions
-<LI>epsilon_j_c = relative well depth of type J for end-to-end interactions
-<LI>cutoff (distance units) 
-</UL>
-<P>The last coefficient is optional.  If not specified, the global
-cutoff specified in the pair_style command is used.
-</P>
-<P>It is typical with the Gay-Berne potential to define <I>sigma</I> as the
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands, or by mixing as described below:</p>
+<ul class="simple">
+<li>epsilon = well depth (energy units)</li>
+<li>sigma = minimum effective particle radii (distance units)</li>
+<li>epsilon_i_a = relative well depth of type I for side-to-side interactions</li>
+<li>epsilon_i_b = relative well depth of type I for face-to-face interactions</li>
+<li>epsilon_i_c = relative well depth of type I for end-to-end interactions</li>
+<li>epsilon_j_a = relative well depth of type J for side-to-side interactions</li>
+<li>epsilon_j_b = relative well depth of type J for face-to-face interactions</li>
+<li>epsilon_j_c = relative well depth of type J for end-to-end interactions</li>
+<li>cutoff (distance units)</li>
+</ul>
+<p>The last coefficient is optional.  If not specified, the global
+cutoff specified in the pair_style command is used.</p>
+<p>It is typical with the Gay-Berne potential to define <em>sigma</em> as the
 minimum of the 3 shape diameters of the particles involved in an I,I
 interaction, though this is not required.  Note that this is a
-different meaning for <I>sigma</I> than the <A HREF = "pair_resquared.html">pair_style
-resquared</A> potential uses.
-</P>
-<P>The epsilon_i and epsilon_j coefficients are actually defined for atom
+different meaning for <em>sigma</em> than the <a class="reference internal" href="pair_resquared.html"><em>pair_style resquared</em></a> potential uses.</p>
+<p>The epsilon_i and epsilon_j coefficients are actually defined for atom
 types, not for pairs of atom types.  Thus, in a series of pair_coeff
-commands, they only need to be specified once for each atom type.
-</P>
-<P>Specifically, if any of epsilon_i_a, epsilon_i_b, epsilon_i_c are
+commands, they only need to be specified once for each atom type.</p>
+<p>Specifically, if any of epsilon_i_a, epsilon_i_b, epsilon_i_c are
 non-zero, the three values are assigned to atom type I.  If all the
 epsilon_i values are zero, they are ignored.  If any of epsilon_j_a,
 epsilon_j_b, epsilon_j_c are non-zero, the three values are assigned
 to atom type J.  If all three epsilon_j values are zero, they are
 ignored.  Thus the typical way to define the epsilon_i and epsilon_j
-coefficients is to list their values in "pair_coeff I J" commands when
+coefficients is to list their values in &#8220;pair_coeff I J&#8221; commands when
 I = J, but set them to 0.0 when I != J.  If you do list them when I !=
 J, you should insure they are consistent with their values in other
-pair_coeff commands, since only the last setting will be in effect.
-</P>
-<P>Note that if this potential is being used as a sub-style of
-<A HREF = "pair_hybrid.html">pair_style hybrid</A>, and there is no "pair_coeff I I"
+pair_coeff commands, since only the last setting will be in effect.</p>
+<p>Note that if this potential is being used as a sub-style of
+<a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a>, and there is no &#8220;pair_coeff I I&#8221;
 setting made for Gay-Berne for a particular type I (because I-I
 interactions are computed by another hybrid pair potential), then you
 still need to insure the epsilon a,b,c coefficients are assigned to
-that type. e.g. in a "pair_coeff I J" command.
-</P>
-<P>IMPORTANT NOTE: If the epsilon a = b = c for an atom type, and if the
+that type. e.g. in a &#8220;pair_coeff I J&#8221; command.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If the epsilon a = b = c for an atom type, and if the
 shape of the particle itself is spherical, meaning its 3 shape
 parameters are all the same, then the particle is treated as an LJ
 sphere by the Gay-Berne potential.  This is significant because if two
@@ -132,112 +241,140 @@ are set to 0.0, which is a valid way in LAMMPS to specify a point
 particle, then the Gay-Berne potential will treat that as shape
 parameters of 1.0 (i.e. a LJ particle with sigma = 1), since it
 requires finite-size particles.  In this case you should still set the
-pair_coeff sigma to 1.0 as well.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+pair_coeff sigma to 1.0 as well.</p>
+</div>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distance for this pair style can be mixed.  The default mix
-value is <I>geometric</I>.  See the "pair_modify" command for details.
-</P>
-<P>This pair styles supports the <A HREF = "pair_modify.html">pair_modify</A> shift
+value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command for details.</p>
+<p>This pair styles supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
 option for the energy of the Lennard-Jones portion of the pair
 interaction, but only for sphere-sphere interactions.  There is no
 shifting performed for ellipsoidal interactions due to the anisotropic
-dependence of the interaction.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
-for this pair style.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+dependence of the interaction.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
+for this pair style.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 tail option for adding long-range tail corrections to energy and
-pressure.
-</P>
-<P>This pair style writes its information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>The <I>gayberne</I> style is part of the ASPHERE package.  It is only
-enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>These pair style require that atoms store torque and a quaternion to
+pressure.</p>
+<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>The <em>gayberne</em> style is part of the ASPHERE package.  It is only
+enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>These pair style require that atoms store torque and a quaternion to
 represent their orientation, as defined by the
-<A HREF = "atom_style.html">atom_style</A>.  It also require they store a per-type
-<A HREF = "shape.html">shape</A>.  The particles cannot store a per-particle
-diameter.
-</P>
-<P>This pair style requires that atoms be ellipsoids as defined by the
-<A HREF = "atom_style.html">atom_style ellipsoid</A> command.
-</P>
-<P>Particles acted on by the potential can be finite-size aspherical or
+<a class="reference internal" href="atom_style.html"><em>atom_style</em></a>.  It also require they store a per-type
+<code class="xref doc docutils literal"><span class="pre">shape</span></code>.  The particles cannot store a per-particle
+diameter.</p>
+<p>This pair style requires that atoms be ellipsoids as defined by the
+<a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a> command.</p>
+<p>Particles acted on by the potential can be finite-size aspherical or
 spherical particles, or point particles.  Spherical particles have all
 3 of their shape parameters equal to each other.  Point particles have
-all 3 of their shape parameters equal to 0.0.
-</P>
-<P>The Gay-Berne potential does not become isotropic as r increases
-<A HREF = "#Everaers">(Everaers)</A>.  The distance-of-closest-approach
+all 3 of their shape parameters equal to 0.0.</p>
+<p>The Gay-Berne potential does not become isotropic as r increases
+<a class="reference internal" href="pair_resquared.html#everaers"><span>(Everaers)</span></a>.  The distance-of-closest-approach
 approximation used by LAMMPS becomes less accurate when high-aspect
-ratio ellipsoids are used.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "fix_nve_asphere.html">fix nve/asphere</A>,
-<A HREF = "compute_temp_asphere.html">compute temp/asphere</A>, <A HREF = "pair_resquared.html">pair_style
-resquared</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+ratio ellipsoids are used.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="fix_nve_asphere.html"><em>fix nve/asphere</em></a>,
+<a class="reference internal" href="compute_temp_asphere.html"><em>compute temp/asphere</em></a>, <a class="reference internal" href="pair_resquared.html"><em>pair_style resquared</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="everaers"><strong>(Everaers)</strong> Everaers and Ejtehadi, Phys Rev E, 67, 041710 (2003).</p>
+<p id="berardi"><strong>(Berardi)</strong> Berardi, Fava, Zannoni, Chem Phys Lett, 297, 8-14 (1998).
+Berardi, Muccioli, Zannoni, J Chem Phys, 128, 024905 (2008).</p>
+<p id="perram"><strong>(Perram)</strong> Perram and Rasmussen, Phys Rev E, 54, 6565-6572 (1996).</p>
+<p id="allen"><strong>(Allen)</strong> Allen and Germano, Mol Phys 104, 3225-3235 (2006).</p>
+</div>
+</div>
 
-<A NAME = "Everaers"></A>
 
-<P><B>(Everaers)</B> Everaers and Ejtehadi, Phys Rev E, 67, 041710 (2003).
-</P>
-<A NAME = "Berardi"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Berardi)</B> Berardi, Fava, Zannoni, Chem Phys Lett, 297, 8-14 (1998).
-Berardi, Muccioli, Zannoni, J Chem Phys, 128, 024905 (2008).
-</P>
-<A NAME = "Perram"></A>
+  <hr/>
 
-<P><B>(Perram)</B> Perram and Rasmussen, Phys Rev E, 54, 6565-6572 (1996).
-</P>
-<A NAME = "Allen"></A>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
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+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
 
-<P><B>(Allen)</B> Allen and Germano, Mol Phys 104, 3225-3235 (2006).
-</P>
-</HTML>
+</footer>
+
+        </div>
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diff --git a/doc/pair_gran.html b/doc/pair_gran.html
index 281d2246e7..b65add97e0 100644
--- a/doc/pair_gran.html
+++ b/doc/pair_gran.html
@@ -1,111 +1,225 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-
-
-<HR>
-
-<H3>pair_style gran/hooke command 
-</H3>
-<H3>pair_style gran/cuda command 
-</H3>
-<H3>pair_style gran/omp command 
-</H3>
-<H3>pair_style gran/hooke/history command 
-</H3>
-<H3>pair_style gran/hooke/history/omp command 
-</H3>
-<H3>pair_style gran/hertz/history command 
-</H3>
-<H3>pair_style gran/hertz/history/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style style Kn Kt gamma_n gamma_t xmu dampflag 
-</PRE>
-<UL><LI>style = <I>gran/hooke</I> or <I>gran/hooke/history</I> or <I>gran/hertz/history</I> 
-
-<LI>Kn = elastic constant for normal particle repulsion (force/distance units or pressure units - see discussion below) 
-
-<LI>Kt = elastic constant for tangential contact (force/distance units or pressure units - see discussion below) 
-
-<LI>gamma_n = damping coefficient for collisions in normal direction (1/time units or 1/time-distance units - see discussion below) 
-
-<LI>gamma_t = damping coefficient for collisions in tangential direction (1/time units or 1/time-distance units - see discussion below) 
-
-<LI>xmu = static yield criterion (unitless value between 0.0 and 1.0e4) 
-
-<LI>dampflag = 0 or 1 if tangential damping force is excluded or included 
-</UL>
-<P>IMPORTANT NOTE: Versions of LAMMPS before 9Jan09 had different style
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+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-gran-hooke-command">
+<span id="index-0"></span><h1>pair_style gran/hooke command<a class="headerlink" href="#pair-style-gran-hooke-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-gran-cuda-command">
+<h1>pair_style gran/cuda command<a class="headerlink" href="#pair-style-gran-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-gran-omp-command">
+<h1>pair_style gran/omp command<a class="headerlink" href="#pair-style-gran-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-gran-hooke-history-command">
+<h1>pair_style gran/hooke/history command<a class="headerlink" href="#pair-style-gran-hooke-history-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-gran-hooke-history-omp-command">
+<h1>pair_style gran/hooke/history/omp command<a class="headerlink" href="#pair-style-gran-hooke-history-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-gran-hertz-history-command">
+<h1>pair_style gran/hertz/history command<a class="headerlink" href="#pair-style-gran-hertz-history-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-gran-hertz-history-omp-command">
+<h1>pair_style gran/hertz/history/omp command<a class="headerlink" href="#pair-style-gran-hertz-history-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style style Kn Kt gamma_n gamma_t xmu dampflag
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>gran/hooke</em> or <em>gran/hooke/history</em> or <em>gran/hertz/history</em></li>
+<li>Kn = elastic constant for normal particle repulsion (force/distance units or pressure units - see discussion below)</li>
+<li>Kt = elastic constant for tangential contact (force/distance units or pressure units - see discussion below)</li>
+<li>gamma_n = damping coefficient for collisions in normal direction (1/time units or 1/time-distance units - see discussion below)</li>
+<li>gamma_t = damping coefficient for collisions in tangential direction (1/time units or 1/time-distance units - see discussion below)</li>
+<li>xmu = static yield criterion (unitless value between 0.0 and 1.0e4)</li>
+<li>dampflag = 0 or 1 if tangential damping force is excluded or included</li>
+</ul>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Versions of LAMMPS before 9Jan09 had different style
 names for granular force fields.  This is to emphasize the fact that
 the Hertzian equation has changed to model polydispersity more
 accurately.  A side effect of the change is that the Kn, Kt, gamma_n,
 and gamma_t coefficients in the pair_style command must be specified
 with different values in order to reproduce calculations made with
 earlier versions of LAMMPS, even for monodisperse systems.  See the
-NOTE below for details.
-</P>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 1
-pair_style gran/hooke 200000.0 70000.0 50.0 30.0 0.5 0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>gran</I> styles use the following formulas for the frictional force
+NOTE below for details.</p>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 1
+pair_style gran/hooke 200000.0 70000.0 50.0 30.0 0.5 0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>gran</em> styles use the following formulas for the frictional force
 between two granular particles, as described in
-<A HREF = "#Brilliantov">(Brilliantov)</A>, <A HREF = "#Silbert">(Silbert)</A>, and
-<A HREF = "#Zhang">(Zhang)</A>, when the distance r between two particles of radii
+<a class="reference internal" href="#brilliantov"><span>(Brilliantov)</span></a>, <a class="reference internal" href="#silbert"><span>(Silbert)</span></a>, and
+<a class="reference internal" href="#zhang"><span>(Zhang)</span></a>, when the distance r between two particles of radii
 Ri and Rj is less than their contact distance d = Ri + Rj.  There is
-no force between the particles when r > d.
-</P>
-<P>The two Hookean styles use this formula:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_gran_hooke.jpg">
-</CENTER>
-<P>The Hertzian style uses this formula:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_gran_hertz.jpg">
-</CENTER>
-<P>In both equations the first parenthesized term is the normal force
+no force between the particles when r &gt; d.</p>
+<p>The two Hookean styles use this formula:</p>
+<img alt="_images/pair_gran_hooke.jpg" class="align-center" src="_images/pair_gran_hooke.jpg" />
+<p>The Hertzian style uses this formula:</p>
+<img alt="_images/pair_gran_hertz.jpg" class="align-center" src="_images/pair_gran_hertz.jpg" />
+<p>In both equations the first parenthesized term is the normal force
 between the two particles and the second parenthesized term is the
 tangential force.  The normal force has 2 terms, a contact force and a
 damping force.  The tangential force also has 2 terms: a shear force
-and a damping force.  The shear force is a "history" effect that
+and a damping force.  The shear force is a &#8220;history&#8221; effect that
 accounts for the tangential displacement between the particles for the
 duration of the time they are in contact.  This term is included in
-pair styles <I>hooke/history</I> and <I>hertz/history</I>, but is not included
-in pair style <I>hooke</I>.  The tangential damping force term is included
-in all three pair styles if <I>dampflag</I> is set to 1; it is not included
-if <I>dampflag</I> is set to 0.
-</P>
-<P>The other quantities in the equations are as follows:
-</P>
-<UL><LI>delta = d - r = overlap distance of 2 particles
-<LI>Kn = elastic constant for normal contact
-<LI>Kt = elastic constant for tangential contact
-<LI>gamma_n = viscoelastic damping constant for normal contact
-<LI>gamma_t = viscoelastic damping constant for tangential contact
-<LI>m_eff = Mi Mj / (Mi + Mj) = effective mass of 2 particles of mass Mi and Mj
-<LI>Delta St = tangential displacement vector between 2 spherical particles       which is truncated to satisfy a frictional yield criterion
-<LI>n_ij = unit vector along the line connecting the centers of the 2 particles
-<LI>Vn = normal component of the relative velocity of the 2 particles
-<LI>Vt = tangential component of the relative velocity of the 2 particles 
-</UL>
-<P>The Kn, Kt, gamma_n, and gamma_t coefficients are specified as
+pair styles <em>hooke/history</em> and <em>hertz/history</em>, but is not included
+in pair style <em>hooke</em>.  The tangential damping force term is included
+in all three pair styles if <em>dampflag</em> is set to 1; it is not included
+if <em>dampflag</em> is set to 0.</p>
+<p>The other quantities in the equations are as follows:</p>
+<ul class="simple">
+<li>delta = d - r = overlap distance of 2 particles</li>
+<li>Kn = elastic constant for normal contact</li>
+<li>Kt = elastic constant for tangential contact</li>
+<li>gamma_n = viscoelastic damping constant for normal contact</li>
+<li>gamma_t = viscoelastic damping constant for tangential contact</li>
+<li>m_eff = Mi Mj / (Mi + Mj) = effective mass of 2 particles of mass Mi and Mj</li>
+<li>Delta St = tangential displacement vector between 2 spherical particles       which is truncated to satisfy a frictional yield criterion</li>
+<li>n_ij = unit vector along the line connecting the centers of the 2 particles</li>
+<li>Vn = normal component of the relative velocity of the 2 particles</li>
+<li>Vt = tangential component of the relative velocity of the 2 particles</li>
+</ul>
+<p>The Kn, Kt, gamma_n, and gamma_t coefficients are specified as
 parameters to the pair_style command.  If a NULL is used for Kt, then
 a default value is used where Kt = 2/7 Kn.  If a NULL is used for
-gamma_t, then a default value is used where gamma_t = 1/2 gamma_n.
-</P>
-<P>The interpretation and units for these 4 coefficients are different in
-the Hookean versus Hertzian equations.
-</P>
-<P>The Hookean model is one where the normal push-back force for two
+gamma_t, then a default value is used where gamma_t = 1/2 gamma_n.</p>
+<p>The interpretation and units for these 4 coefficients are different in
+the Hookean versus Hertzian equations.</p>
+<p>The Hookean model is one where the normal push-back force for two
 overlapping particles is a linear function of the overlap distance.
 Thus the specified Kn is in units of (force/distance).  Note that this
 push-back force is independent of absolute particle size (in the
@@ -113,9 +227,8 @@ monodisperse case) and of the relative sizes of the two particles (in
 the polydisperse case).  This model also applies to the other terms in
 the force equation so that the specified gamma_n is in units of
 (1/time), Kt is in units of (force/distance), and gamma_t is in units
-of (1/time).
-</P>
-<P>The Hertzian model is one where the normal push-back force for two
+of (1/time).</p>
+<p>The Hertzian model is one where the normal push-back force for two
 overlapping particles is proportional to the area of overlap of the
 two particles, and is thus a non-linear function of overlap distance.
 Thus Kn has units of force per area and is thus specified in units of
@@ -124,25 +237,24 @@ and relative size (polydispersity) are captured in the radii-dependent
 pre-factors.  When these pre-factors are carried through to the other
 terms in the force equation it means that the specified gamma_n is in
 units of (1/(time*distance)), Kt is in units of (pressure), and
-gamma_t is in units of (1/(time*distance)).
-</P>
-<P>Note that in the Hookean case, Kn can be thought of as a linear spring
+gamma_t is in units of (1/(time*distance)).</p>
+<p>Note that in the Hookean case, Kn can be thought of as a linear spring
 constant with units of force/distance.  In the Hertzian case, Kn is
 like a non-linear spring constant with units of force/area or
-pressure, and as shown in the <A HREF = "#Zhang">(Zhang)</A> paper, Kn = 4G /
+pressure, and as shown in the <a class="reference internal" href="#zhang"><span>(Zhang)</span></a> paper, Kn = 4G /
 (3(1-nu)) where nu = the Poisson ratio, G = shear modulus = E /
-(2(1+nu)), and E = Young's modulus.  Similarly, Kt = 4G / (2-nu).
+(2(1+nu)), and E = Young&#8217;s modulus.  Similarly, Kt = 4G / (2-nu).
 (NOTE: in an earlier version of the manual, we incorrectly stated that
-Kt = 8G / (2-nu).)
-</P>
-<P>Thus in the Hertzian case Kn and Kt can be set to values that
+Kt = 8G / (2-nu).)</p>
+<p>Thus in the Hertzian case Kn and Kt can be set to values that
 corresponds to properties of the material being modeled.  This is also
 true in the Hookean case, except that a spring constant must be chosen
 that is appropriate for the absolute size of particles in the model.
 Since relative particle sizes are not accounted for, the Hookean
-styles may not be a suitable model for polydisperse systems.
-</P>
-<P>IMPORTANT NOTE: In versions of LAMMPS before 9Jan09, the equation for
+styles may not be a suitable model for polydisperse systems.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">In versions of LAMMPS before 9Jan09, the equation for
 Hertzian interactions did not include the sqrt(RiRj/Ri+Rj) term and
 thus was not as accurate for polydisperse systems.  For monodisperse
 systems, sqrt(RiRj/Ri+Rj) is a constant factor that effectively scales
@@ -151,129 +263,163 @@ values of these 4 coefficients appropriately in the current code to
 reproduce the results of a previous Hertzian monodisperse calculation.
 For example, for the common case of a monodisperse system with
 particles of diameter 1, all 4 of these coefficients should now be set
-2x larger than they were previously.
-</P>
-<P>Xmu is also specified in the pair_style command and is the upper limit
+2x larger than they were previously.</p>
+</div>
+<p>Xmu is also specified in the pair_style command and is the upper limit
 of the tangential force through the Coulomb criterion Ft = xmu*Fn,
 where Ft and Fn are the total tangential and normal force components
 in the formulas above.  Thus in the Hookean case, the tangential force
 between 2 particles grows according to a tangential spring and
 dash-pot model until Ft/Fn = xmu and is then held at Ft = Fn*xmu until
 the particles lose contact.  In the Hertzian case, a similar analogy
-holds, though the spring is no longer linear.
-</P>
-<P>IMPORTANT NOTE: Normally, xmu should be specified as a fractional
+holds, though the spring is no longer linear.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Normally, xmu should be specified as a fractional
 value between 0.0 and 1.0, however LAMMPS allows large values (up to
 1.0e4) to allow for modeling of systems which can sustain very large
-tangential forces.
-</P>
-<P>For granular styles there are no additional coefficients to set for
-each pair of atom types via the <A HREF = "pair_coeff.html">pair_coeff</A> command.
+tangential forces.</p>
+</div>
+<p>For granular styles there are no additional coefficients to set for
+each pair of atom types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command.
 All settings are global and are made via the pair_style command.
-However you must still use the <A HREF = "pair_coeff.html">pair_coeff</A> for all
-pairs of granular atom types.  For example the command
-</P>
-<PRE>pair_coeff * * 
-</PRE>
-<P>should be used if all atoms in the simulation interact via a granular
+However you must still use the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> for all
+pairs of granular atom types.  For example the command</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff * *
+</pre></div>
+</div>
+<p>should be used if all atoms in the simulation interact via a granular
 potential (i.e. one of the pair styles above is used).  If a granular
-potential is used as a sub-style of <A HREF = "pair_hybrid.html">pair_style
-hybrid</A>, then specific atom types can be used in the
+potential is used as a sub-style of <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a>, then specific atom types can be used in the
 pair_coeff command to determine which atoms interact via a granular
-potential.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+potential.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> mix, shift, table, and tail options
-are not relevant for granular pair styles.
-</P>
-<P>These pair styles write their information to <A HREF = "restart.html">binary restart
-files</A>, so a pair_style command does not need to be
-specified in an input script that reads a restart file.
-</P>
-<P>These pair styles can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  They do not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<P>The single() function of these pair styles returns 0.0 for the energy
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> mix, shift, table, and tail options
+are not relevant for granular pair styles.</p>
+<p>These pair styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so a pair_style command does not need to be
+specified in an input script that reads a restart file.</p>
+<p>These pair styles can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+<p>The single() function of these pair styles returns 0.0 for the energy
 of a pairwise interaction, since energy is not conserved in these
 dissipative potentials.  It also returns only the normal component of
 the pairwise interaction force.  However, the single() function also
 calculates 4 extra pairwise quantities.  The first 3 are the
 components of the tangential force between particles I and J, acting
-on particle I.  <I>P4</I> is the magnitude of this tangential force.  These
-extra quantites can be accessed by the <A HREF = "compute_pair_local.html">compute
-pair/local</A> command, as <I>p1</I>, <I>p2</I>, <I>p3</I>,
-<I>p4</I>.
-</P>
-<HR>
-
-<P><B>Restrictions:</B> none
-</P>
-<P>All the granular pair styles are part of the GRANULAR package.  It is
-only enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>These pair styles require that atoms store torque and angular velocity
-(omega) as defined by the <A HREF = "atom_style.html">atom_style</A>.  They also
-require a per-particle radius is stored.  The <I>sphere</I> atom style does
-all of this.
-</P>
-<P>This pair style requires you to use the <A HREF = "comm_modify.html">comm_modify vel
-yes</A> command so that velocites are stored by ghost
-atoms.
-</P>
-<P>These pair styles will not restart exactly when using the
-<A HREF = "read_restart.html">read_restart</A> command, though they should provide
+on particle I.  <em>P4</em> is the magnitude of this tangential force.  These
+extra quantites can be accessed by the <a class="reference internal" href="compute_pair_local.html"><em>compute pair/local</em></a> command, as <em>p1</em>, <em>p2</em>, <em>p3</em>,
+<em>p4</em>.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+<p>All the granular pair styles are part of the GRANULAR package.  It is
+only enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>These pair styles require that atoms store torque and angular velocity
+(omega) as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style</em></a>.  They also
+require a per-particle radius is stored.  The <em>sphere</em> atom style does
+all of this.</p>
+<p>This pair style requires you to use the <a class="reference internal" href="comm_modify.html"><em>comm_modify vel yes</em></a> command so that velocites are stored by ghost
+atoms.</p>
+<p>These pair styles will not restart exactly when using the
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command, though they should provide
 statistically similar results.  This is because the forces they
 compute depend on atom velocities.  See the
-<A HREF = "read_restart.html">read_restart</A> command for more details.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for more details.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="brilliantov"><strong>(Brilliantov)</strong> Brilliantov, Spahn, Hertzsch, Poschel, Phys Rev E, 53,
+p 5382-5392 (1996).</p>
+<p id="silbert"><strong>(Silbert)</strong> Silbert, Ertas, Grest, Halsey, Levine, Plimpton, Phys Rev
+E, 64, p 051302 (2001).</p>
+<p id="zhang"><strong>(Zhang)</strong> Zhang and Makse, Phys Rev E, 72, p 011301 (2005).</p>
+</div>
+</div>
 
-<A NAME = "Brilliantov"></A>
 
-<P><B>(Brilliantov)</B> Brilliantov, Spahn, Hertzsch, Poschel, Phys Rev E, 53,
-p 5382-5392 (1996).
-</P>
-<A NAME = "Silbert"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Silbert)</B> Silbert, Ertas, Grest, Halsey, Levine, Plimpton, Phys Rev
-E, 64, p 051302 (2001).
-</P>
-<A NAME = "Zhang"></A>
+  <hr/>
 
-<P><B>(Zhang)</B> Zhang and Makse, Phys Rev E, 72, p 011301 (2005).
-</P>
-</HTML>
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-
-
-<HR>
-
-<H3>pair_style lj/gromacs command 
-</H3>
-<H3>pair_style lj/gromacs/cuda command 
-</H3>
-<H3>pair_style lj/gromacs/gpu command 
-</H3>
-<H3>pair_style lj/gromacs/omp command 
-</H3>
-<H3>pair_style lj/gromacs/coul/gromacs command 
-</H3>
-<H3>pair_style lj/gromacs/coul/gromacs/cuda command 
-</H3>
-<H3>pair_style lj/gromacs/coul/gromacs/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style style args 
-</PRE>
-<UL><LI>style = <I>lj/gromacs</I> or <I>lj/gromacs/coul/gromacs</I>
-<LI>args = list of arguments for a particular style 
-</UL>
-<PRE>  <I>lj/gromacs</I> args = inner outer
+      
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+            <a href="Section_commands.html#comm">Commands</a>
+        
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+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-lj-gromacs-command">
+<span id="index-0"></span><h1>pair_style lj/gromacs command<a class="headerlink" href="#pair-style-lj-gromacs-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-gromacs-cuda-command">
+<h1>pair_style lj/gromacs/cuda command<a class="headerlink" href="#pair-style-lj-gromacs-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-gromacs-gpu-command">
+<h1>pair_style lj/gromacs/gpu command<a class="headerlink" href="#pair-style-lj-gromacs-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-gromacs-omp-command">
+<h1>pair_style lj/gromacs/omp command<a class="headerlink" href="#pair-style-lj-gromacs-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-gromacs-coul-gromacs-command">
+<h1>pair_style lj/gromacs/coul/gromacs command<a class="headerlink" href="#pair-style-lj-gromacs-coul-gromacs-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-gromacs-coul-gromacs-cuda-command">
+<h1>pair_style lj/gromacs/coul/gromacs/cuda command<a class="headerlink" href="#pair-style-lj-gromacs-coul-gromacs-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-gromacs-coul-gromacs-omp-command">
+<h1>pair_style lj/gromacs/coul/gromacs/omp command<a class="headerlink" href="#pair-style-lj-gromacs-coul-gromacs-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style style args
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>lj/gromacs</em> or <em>lj/gromacs/coul/gromacs</em></li>
+<li>args = list of arguments for a particular style</li>
+</ul>
+<pre class="literal-block">
+<em>lj/gromacs</em> args = inner outer
     inner, outer = global switching cutoffs for Lennard Jones
-  <I>lj/gromacs/coul/gromacs</I> args = inner outer (inner2) (outer2)
+  <em>lj/gromacs/coul/gromacs</em> args = inner outer (inner2) (outer2)
     inner, outer = global switching cutoffs for Lennard Jones (and Coulombic if only 2 args)
-    inner2, outer2 = global switching cutoffs for Coulombic (optional) 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style lj/gromacs 9.0 12.0
+    inner2, outer2 = global switching cutoffs for Coulombic (optional)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/gromacs 9.0 12.0
 pair_coeff * * 100.0 2.0
-pair_coeff 2 2 100.0 2.0 8.0 10.0 
-</PRE>
-<PRE>pair_style lj/gromacs/coul/gromacs 9.0 12.0
+pair_coeff 2 2 100.0 2.0 8.0 10.0
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/gromacs/coul/gromacs 9.0 12.0
 pair_style lj/gromacs/coul/gromacs 8.0 10.0 7.0 9.0
-pair_coeff * * 100.0 2.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>lj/gromacs</I> styles compute shifted LJ and Coulombic interactions 
+pair_coeff * * 100.0 2.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>lj/gromacs</em> styles compute shifted LJ and Coulombic interactions
 with an additional switching function S(r) that ramps the energy and force
 smoothly to zero between an inner and outer cutoff.  It is a commonly
-used potential in the <A HREF = "http://www.gromacs.org">GROMACS</A> MD code and for
-the coarse-grained models of <A HREF = "#Marrink">(Marrink)</A>.
-</P>
-<CENTER><IMG SRC = "Eqs/pair_gromacs.jpg">
-</CENTER>
-<P>r1 is the inner cutoff; rc is the outer cutoff.  The coefficients A, B, 
-and C are computed by LAMMPS to perform the shifting and smoothing.  
+used potential in the <a class="reference external" href="http://www.gromacs.org">GROMACS</a> MD code and for
+the coarse-grained models of <a class="reference internal" href="#marrink"><span>(Marrink)</span></a>.</p>
+<img alt="_images/pair_gromacs.jpg" class="align-center" src="_images/pair_gromacs.jpg" />
+<p>r1 is the inner cutoff; rc is the outer cutoff.  The coefficients A, B,
+and C are computed by LAMMPS to perform the shifting and smoothing.
 The function
 S(r) is actually applied once to each term of the LJ formula and once
 to the Coulombic formula, so there are 2 or 3 sets of A,B,C coefficients
 depending on which pair_style is used.  The boundary conditions
-applied to the smoothing function are as follows: S'(r1) = S''(r1) = 0,
-S(rc) = -E(rc), S'(rc) = -E'(rc), and S''(rc) = -E''(rc), 
+applied to the smoothing function are as follows: S&#8217;(r1) = S&#8217;&#8216;(r1) = 0,
+S(rc) = -E(rc), S&#8217;(rc) = -E&#8217;(rc), and S&#8217;&#8216;(rc) = -E&#8217;&#8216;(rc),
 where E(r) is the corresponding term
 in the LJ or Coulombic potential energy function.
-Single and double primes denote first and second 
-derivatives with respect to r, respectively. 
-</P>
-<P>The inner and outer cutoff for the LJ and Coulombic terms can be the
+Single and double primes denote first and second
+derivatives with respect to r, respectively.</p>
+<p>The inner and outer cutoff for the LJ and Coulombic terms can be the
 same or different depending on whether 2 or 4 arguments are used in
-the pair_style command.  The inner LJ cutoff must be > 0, but the
-inner Coulombic cutoff can be >= 0.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+the pair_style command.  The inner LJ cutoff must be &gt; 0, but the
+inner Coulombic cutoff can be &gt;= 0.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands, or by mixing as described below:
-</P>
-<UL><LI>epsilon (energy units)
-<LI>sigma (distance units)
-<LI>inner (distance units)
-<LI>outer (distance units) 
-</UL>
-<P>Note that sigma is defined in the LJ formula as the zero-crossing
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands, or by mixing as described below:</p>
+<ul class="simple">
+<li>epsilon (energy units)</li>
+<li>sigma (distance units)</li>
+<li>inner (distance units)</li>
+<li>outer (distance units)</li>
+</ul>
+<p>Note that sigma is defined in the LJ formula as the zero-crossing
 distance for the potential, not as the energy minimum at 2^(1/6)
-sigma.
-</P>
-<P>The last 2 coefficients are optional inner and outer cutoffs for style
-<I>lj/gromacs</I>.  If not specified, the global <I>inner</I> and <I>outer</I> values
-are used.
-</P>
-<P>The last 2 coefficients cannot be used with style
-<I>lj/gromacs/coul/gromacs</I> because this force field does not allow
+sigma.</p>
+<p>The last 2 coefficients are optional inner and outer cutoffs for style
+<em>lj/gromacs</em>.  If not specified, the global <em>inner</em> and <em>outer</em> values
+are used.</p>
+<p>The last 2 coefficients cannot be used with style
+<em>lj/gromacs/coul/gromacs</em> because this force field does not allow
 varying cutoffs for individual atom pairs; all pairs use the global
-cutoff(s) specified in the pair_style command.
-</P>
-<HR>
-
-<P>Styles <I>intel</I>, <I>kk</I>, with a <I>cuda</I>, <I>gpu</I>, <I>omp</I>, or <I>opt</I> suffix are
+cutoff(s) specified in the pair_style command.</p>
+<hr class="docutils" />
+<p>Styles <em>intel</em>, <em>kk</em>, with a <em>cuda</em>, <em>gpu</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distance for all of the lj/cut pair styles can be mixed.
-The default mix value is <I>geometric</I>.  See the "pair_modify" command
-for details.
-</P>
-<P>None of the GROMACS pair styles support the
-<A HREF = "pair_modify.html">pair_modify</A> shift option, since the Lennard-Jones
+The default mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command
+for details.</p>
+<p>None of the GROMACS pair styles support the
+<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option, since the Lennard-Jones
 portion of the pair interaction is already smoothed to 0.0 at the
-cutoff.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
-for this pair style.
-</P>
-<P>None of the GROMACS pair styles support the
-<A HREF = "pair_modify.html">pair_modify</A> tail option for adding long-range tail
+cutoff.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
+for this pair style.</p>
+<p>None of the GROMACS pair styles support the
+<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> tail option for adding long-range tail
 corrections to energy and pressure, since there are no corrections for
-a potential that goes to 0.0 at the cutoff.
-</P>
-<P>All of the GROMACS pair styles write their information to <A HREF = "restart.html">binary
-restart files</A>, so pair_style and pair_coeff commands do
-not need to be specified in an input script that reads a restart file.
-</P>
-<P>All of the GROMACS pair styles can only be used via the <I>pair</I>
-keyword of the <A HREF = "run_style.html">run_style respa</A> command.  They do not
-support the <I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
+a potential that goes to 0.0 at the cutoff.</p>
+<p>All of the GROMACS pair styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do
+not need to be specified in an input script that reads a restart file.</p>
+<p>All of the GROMACS pair styles can only be used via the <em>pair</em>
+keyword of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not
+support the <em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="marrink"><strong>(Marrink)</strong> Marrink, de Vries, Mark, J Phys Chem B, 108, 750-760 (2004).</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
 
-<A NAME = "Marrink"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Marrink)</B> Marrink, de Vries, Mark, J Phys Chem B, 108, 750-760 (2004).
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
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+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
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@@ -1,114 +1,237 @@
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-
-
-<HR>
-
-<H3>pair_style hbond/dreiding/lj command 
-</H3>
-<H3>pair_style hbond/dreiding/lj/omp command 
-</H3>
-<H3>pair_style hbond/dreiding/morse command 
-</H3>
-<H3>pair_style hbond/dreiding/morse/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style style N inner_distance_cutoff outer_distance_cutoff angle_cutof 
-</PRE>
-<UL><LI>style = <I>hbond/dreiding/lj</I> or <I>hbond/dreiding/morse</I> 
-<LI>n = cosine angle periodicity
-<LI>inner_distance_cutoff = global inner cutoff for Donor-Acceptor interactions (distance units)
-<LI>outer_distance_cutoff = global cutoff for Donor-Acceptor interactions (distance units)
-<LI>angle_cutoff = global angle cutoff for Acceptor-Hydrogen-Donor
-<LI>interactions (degrees) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style hybrid/overlay lj/cut 10.0 hbond/dreiding/lj 4 9.0 11.0 90
-pair_coeff 1 2 hbond/dreiding/lj 3 i 9.5 2.75 4 9.0 11.0 90.0 
-</PRE>
-<PRE>pair_style hybrid/overlay lj/cut 10.0 hbond/dreiding/morse 2 9.0 11.0 90
-pair_coeff 1 2 hbond/dreiding/morse 3 i 3.88 1.7241379 2.9 2 9 11 90 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>hbond/dreiding</I> styles compute the Acceptor-Hydrogen-Donor (AHD)
+      
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+            <a href="Section_commands.html#comm">Commands</a>
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+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-hbond-dreiding-lj-command">
+<span id="index-0"></span><h1>pair_style hbond/dreiding/lj command<a class="headerlink" href="#pair-style-hbond-dreiding-lj-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-hbond-dreiding-lj-omp-command">
+<h1>pair_style hbond/dreiding/lj/omp command<a class="headerlink" href="#pair-style-hbond-dreiding-lj-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-hbond-dreiding-morse-command">
+<h1>pair_style hbond/dreiding/morse command<a class="headerlink" href="#pair-style-hbond-dreiding-morse-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-hbond-dreiding-morse-omp-command">
+<h1>pair_style hbond/dreiding/morse/omp command<a class="headerlink" href="#pair-style-hbond-dreiding-morse-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style style N inner_distance_cutoff outer_distance_cutoff angle_cutof
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>hbond/dreiding/lj</em> or <em>hbond/dreiding/morse</em></li>
+<li>n = cosine angle periodicity</li>
+<li>inner_distance_cutoff = global inner cutoff for Donor-Acceptor interactions (distance units)</li>
+<li>outer_distance_cutoff = global cutoff for Donor-Acceptor interactions (distance units)</li>
+<li>angle_cutoff = global angle cutoff for Acceptor-Hydrogen-Donor</li>
+<li>interactions (degrees)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid/overlay lj/cut 10.0 hbond/dreiding/lj 4 9.0 11.0 90
+pair_coeff 1 2 hbond/dreiding/lj 3 i 9.5 2.75 4 9.0 11.0 90.0
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid/overlay lj/cut 10.0 hbond/dreiding/morse 2 9.0 11.0 90
+pair_coeff 1 2 hbond/dreiding/morse 3 i 3.88 1.7241379 2.9 2 9 11 90
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>hbond/dreiding</em> styles compute the Acceptor-Hydrogen-Donor (AHD)
 3-body hydrogen bond interaction for the
-<A HREF = "Section_howto.html#howto_4">DREIDING</A> force field, given by:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_hbond_dreiding.jpg">
-</CENTER>
-<P>where Rin is the inner spline distance cutoff, Rout is the outer
+<a class="reference internal" href="Section_howto.html#howto-4"><span>DREIDING</span></a> force field, given by:</p>
+<img alt="_images/pair_hbond_dreiding.jpg" class="align-center" src="_images/pair_hbond_dreiding.jpg" />
+<p>where Rin is the inner spline distance cutoff, Rout is the outer
 distance cutoff, theta_c is the angle cutoff, and n is the cosine
-periodicity.
-</P>
-<P>Here, <I>r</I> is the radial distance between the donor (D) and acceptor
-(A) atoms and <I>theta</I> is the bond angle between the acceptor, the
-hydrogen (H) and the donor atoms:
-</P>
-<CENTER><IMG SRC = "Eqs/dreiding_hbond.jpg">
-</CENTER>
-<P>These 3-body interactions can be defined for pairs of acceptor and
+periodicity.</p>
+<p>Here, <em>r</em> is the radial distance between the donor (D) and acceptor
+(A) atoms and <em>theta</em> is the bond angle between the acceptor, the
+hydrogen (H) and the donor atoms:</p>
+<img alt="_images/dreiding_hbond.jpg" class="align-center" src="_images/dreiding_hbond.jpg" />
+<p>These 3-body interactions can be defined for pairs of acceptor and
 donor atoms, based on atom types.  For each donor/acceptor atom pair,
 the 3rd atom in the interaction is a hydrogen permanently bonded to
 the donor atom, e.g. in a bond list read in from a data file via the
-<A HREF = "read_data.html">read_data</A> command.  The atom types of possible
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command.  The atom types of possible
 hydrogen atoms for each donor/acceptor type pair are specified by the
-<A HREF = "pair_coeff.html">pair_coeff</A> command (see below).
-</P>
-<P>Style <I>hbond/dreiding/lj</I> is the original DREIDING potential of
-<A HREF = "#Mayo">(Mayo)</A>.  It uses a LJ 12/10 functional for the Donor-Acceptor
-interactions. To match the results in the original paper, use n = 4.
-</P>
-<P>Style <I>hbond/dreiding/morse</I> is an improved version using a Morse
-potential for the Donor-Acceptor interactions. <A HREF = "#Liu">(Liu)</A> showed
+<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command (see below).</p>
+<p>Style <em>hbond/dreiding/lj</em> is the original DREIDING potential of
+<a class="reference internal" href="special_bonds.html#mayo"><span>(Mayo)</span></a>.  It uses a LJ 12/10 functional for the Donor-Acceptor
+interactions. To match the results in the original paper, use n = 4.</p>
+<p>Style <em>hbond/dreiding/morse</em> is an improved version using a Morse
+potential for the Donor-Acceptor interactions. <a class="reference internal" href="#liu"><span>(Liu)</span></a> showed
 that the Morse form gives improved results for Dendrimer simulations,
-when n = 2.
-</P>
-<P>See this <A HREF = "Section_howto.html#howto_4">howto section</A> of the manual for
-more information on the DREIDING forcefield.
-</P>
-<P>IMPORTANT NOTE: Because the Dreiding hydrogen bond potential is only
+when n = 2.</p>
+<p>See this <a class="reference internal" href="Section_howto.html#howto-4"><span>howto section</span></a> of the manual for
+more information on the DREIDING forcefield.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Because the Dreiding hydrogen bond potential is only
 one portion of an overall force field which typically includes other
 pairwise interactions, it is common to use it as a sub-style in a
-<A HREF = "pair_hybrid.html">pair_style hybrid/overlay</A> command, where another
+<a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid/overlay</em></a> command, where another
 pair style provides the repulsive core interaction between pairs of
-atoms, e.g. a 1/r^12 Lennard-Jones repulsion.
-</P>
-<P>IMPORTANT NOTE: When using the hbond/dreiding pair styles with
-<A HREF = "pair_hybrid.html">pair_style hybrid/overlay</A>, you should explicitly
+atoms, e.g. a 1/r^12 Lennard-Jones repulsion.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">When using the hbond/dreiding pair styles with
+<a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid/overlay</em></a>, you should explicitly
 define pair interactions between the donor atom and acceptor atoms,
 (as well as between these atoms and ALL other atoms in your system).
-Whenever <A HREF = "pair_hybrid.html">pair_style hybrid/overlay</A> is used,
+Whenever <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid/overlay</em></a> is used,
 ordinary mixing rules are not applied to atoms like the donor and
 acceptor atoms because they are typically referenced in multiple pair
 styles.  Neglecting to do this can cause difficult-to-detect physics
-problems.
-</P>
-<P>IMPORTANT NOTE: In the original Dreiding force field paper 1-4
+problems.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">In the original Dreiding force field paper 1-4
 non-bonded interactions ARE allowed.  If this is desired for your
-model, use the special_bonds command (e.g. "special_bonds lj 0.0 0.0
-1.0") to turn these interactions on.
-</P>
-<HR>
-
-<P>The following coefficients must be defined for pairs of eligible
-donor/acceptor types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as
-in the examples above.
-</P>
-<P>IMPORTANT NOTE: Unlike other pair styles and their associated
-<A HREF = "pair_coeff.html">pair_coeff</A> commands, you do not need to specify
+model, use the special_bonds command (e.g. &#8220;special_bonds lj 0.0 0.0
+1.0&#8221;) to turn these interactions on.</p>
+</div>
+<hr class="docutils" />
+<p>The following coefficients must be defined for pairs of eligible
+donor/acceptor types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as
+in the examples above.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Unlike other pair styles and their associated
+<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> commands, you do not need to specify
 pair_coeff settings for all possible I,J type pairs.  Only I,J type
 pairs for atoms which act as joint donors/acceptors need to be
-specified; all other type pairs are assumed to be inactive.
-</P>
-<P>IMPORTANT NOTE: A <A HREF = "pair_coeff.html">pair_coeff</A> command can be
+specified; all other type pairs are assumed to be inactive.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">A <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command can be
 speficied multiple times for the same donor/acceptor type pair.  This
 enables multiple hydrogen types to be assigned to the same
 donor/acceptor type pair.  For other pair_styles, if the pair_coeff
@@ -116,140 +239,177 @@ command is re-used for the same I.J type pair, the settings for that
 type pair are overwritten.  For the hydrogen bond potentials this is
 not the case; the settings are cummulative.  This means the only way
 to turn off a previous setting, is to re-use the pair_style command
-and start over.
-</P>
-<P>For the <I>hbond/dreiding/lj</I> style the list of coefficients is as
-follows:
-</P>
-<UL><LI>K = hydrogen atom type = 1 to Ntypes
-<LI>donor flag = <I>i</I> or <I>j</I>
-<LI>epsilon (energy units)
-<LI>sigma (distance units)
-<LI>n = exponent in formula above
-<LI>distance cutoff Rin (distance units)
-<LI>distance cutoff Rout (distance units)
-<LI>angle cutoff (degrees) 
-</UL>
-<P>For the <I>hbond/dreiding/morse</I> style the list of coefficients is as
-follows:
-</P>
-<UL><LI>K = hydrogen atom type = 1 to Ntypes
-<LI>donor flag = <I>i</I> or <I>j</I>
-<LI>D0 (energy units)
-<LI>alpha (1/distance units)
-<LI>r0 (distance units)
-<LI>n = exponent in formula above
-<LI>distance cutoff Rin (distance units)
-<LI>distance cutoff Rout (distance units)
-<LI>angle cutoff (degrees) 
-</UL>
-<P>A single hydrogen atom type K can be specified, or a wild-card
+and start over.</p>
+</div>
+<p>For the <em>hbond/dreiding/lj</em> style the list of coefficients is as
+follows:</p>
+<ul class="simple">
+<li>K = hydrogen atom type = 1 to Ntypes</li>
+<li>donor flag = <em>i</em> or <em>j</em></li>
+<li>epsilon (energy units)</li>
+<li>sigma (distance units)</li>
+<li>n = exponent in formula above</li>
+<li>distance cutoff Rin (distance units)</li>
+<li>distance cutoff Rout (distance units)</li>
+<li>angle cutoff (degrees)</li>
+</ul>
+<p>For the <em>hbond/dreiding/morse</em> style the list of coefficients is as
+follows:</p>
+<ul class="simple">
+<li>K = hydrogen atom type = 1 to Ntypes</li>
+<li>donor flag = <em>i</em> or <em>j</em></li>
+<li>D0 (energy units)</li>
+<li>alpha (1/distance units)</li>
+<li>r0 (distance units)</li>
+<li>n = exponent in formula above</li>
+<li>distance cutoff Rin (distance units)</li>
+<li>distance cutoff Rout (distance units)</li>
+<li>angle cutoff (degrees)</li>
+</ul>
+<p>A single hydrogen atom type K can be specified, or a wild-card
 asterisk can be used in place of or in conjunction with the K
 arguments to select multiple types as hydrogens.  This takes the form
-"*" or "*n" or "n*" or "m*n".  See the <A HREF = "pair_coeff">pair_coeff</A> command
-doc page for details.
-</P>
-<P>If the donor flag is <I>i</I>, then the atom of type I in the pair_coeff
+&#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  See the <a class="reference external" href="pair_coeff">pair_coeff</a> command
+doc page for details.</p>
+<p>If the donor flag is <em>i</em>, then the atom of type I in the pair_coeff
 command is treated as the donor, and J is the acceptor.  If the donor
-flag is <I>j</I>, then the atom of type J in the pair_coeff command is
+flag is <em>j</em>, then the atom of type J in the pair_coeff command is
 treated as the donor and I is the donor.  This option is required
-because the <A HREF = "pair_coeff.html">pair_coeff</A> command requires that I <= J.
-</P>
-<P>Epsilon and sigma are settings for the hydrogen bond potential based
+because the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command requires that I &lt;= J.</p>
+<p>Epsilon and sigma are settings for the hydrogen bond potential based
 on a Lennard-Jones functional form.  Note that sigma is defined as the
 zero-crossing distance for the potential, not as the energy minimum at
-2^(1/6) sigma.
-</P>
-<P>D0 and alpha and r0 are settings for the hydrogen bond potential based
-on a Morse functional form.
-</P>
-<P>The last 3 coefficients for both styles are optional.  If not
+2^(1/6) sigma.</p>
+<p>D0 and alpha and r0 are settings for the hydrogen bond potential based
+on a Morse functional form.</p>
+<p>The last 3 coefficients for both styles are optional.  If not
 specified, the global n, distance cutoff, and angle cutoff specified
 in the pair_style command are used.  If you wish to only override the
 2nd or 3rd optional parameter, you must also specify the preceding
-optional parameters.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+optional parameters.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>These pair styles do not support mixing. You must explicitly identify
-each donor/acceptor type pair.
-</P>
-<P>These styles do not support the <A HREF = "pair_modify.html">pair_modify</A> shift
-option for the energy of the interactions.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant for
-these pair styles.
-</P>
-<P>These pair styles do not support the <A HREF = "pair_modify.html">pair_modify</A>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>These pair styles do not support mixing. You must explicitly identify
+each donor/acceptor type pair.</p>
+<p>These styles do not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
+option for the energy of the interactions.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant for
+these pair styles.</p>
+<p>These pair styles do not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 tail option for adding long-range tail corrections to energy and
-pressure.
-</P>
-<P>These pair styles do not write their information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands need to be
-re-specified in an input script that reads a restart file.
-</P>
-<P>These pair styles can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  They do not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<P>These pair styles tally a count of how many hydrogen bonding
+pressure.</p>
+<p>These pair styles do not write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands need to be
+re-specified in an input script that reads a restart file.</p>
+<p>These pair styles can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+<p>These pair styles tally a count of how many hydrogen bonding
 interactions they calculate each timestep and the hbond energy.  These
-quantities can be accessed via the <A HREF = "compute_pair.html">compute pair</A>
-command as a vector of values of length 2.
-</P>
-<P>To print these quantities to the log file (with a descriptive column
-heading) the following commands could be included in an input script:
-</P>
-<PRE>compute hb all pair hbond/dreiding/lj
+quantities can be accessed via the <a class="reference internal" href="compute_pair.html"><em>compute pair</em></a>
+command as a vector of values of length 2.</p>
+<p>To print these quantities to the log file (with a descriptive column
+heading) the following commands could be included in an input script:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute hb all pair hbond/dreiding/lj
 variable n_hbond equal c_hb[1] #number hbonds
 variable E_hbond equal c_hb[2] #hbond energy
-thermo_style custom step temp epair v_E_hbond 
-</PRE>
-<HR>
+thermo_style custom step temp epair v_E_hbond
+</pre></div>
+</div>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="mayo"><strong>(Mayo)</strong> Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909
+(1990).</p>
+<p id="liu"><strong>(Liu)</strong> Liu, Bryantsev, Diallo, Goddard III, J. Am. Chem. Soc 131 (8)
+2798 (2009)</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
 
-<A NAME = "Mayo"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Mayo)</B> Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909
-(1990).
-</P>
-<A NAME = "Liu"></A>
+  <hr/>
 
-<P><B>(Liu)</B> Liu, Bryantsev, Diallo, Goddard III, J. Am. Chem. Soc 131 (8)
-2798 (2009)
-</P>
-</HTML>
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+    <p>
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diff --git a/doc/pair_hybrid.html b/doc/pair_hybrid.html
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+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-
-
-<HR>
-
-<H3>pair_style hybrid command 
-</H3>
-<H3>pair_style hybrid/omp command 
-</H3>
-<H3>pair_style hybrid/overlay command 
-</H3>
-<H3>pair_style hybrid/overlay/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style hybrid style1 args style2 args ...
-pair_style hybrid/overlay style1 args style2 args ... 
-</PRE>
-<UL><LI>style1,style2 = list of one or more pair styles and their arguments 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style hybrid lj/cut/coul/cut 10.0 eam lj/cut 5.0
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+      
+    <li>pair_style hybrid command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-hybrid-command">
+<span id="index-0"></span><h1>pair_style hybrid command<a class="headerlink" href="#pair-style-hybrid-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-hybrid-omp-command">
+<h1>pair_style hybrid/omp command<a class="headerlink" href="#pair-style-hybrid-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-hybrid-overlay-command">
+<h1>pair_style hybrid/overlay command<a class="headerlink" href="#pair-style-hybrid-overlay-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-hybrid-overlay-omp-command">
+<h1>pair_style hybrid/overlay/omp command<a class="headerlink" href="#pair-style-hybrid-overlay-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid style1 args style2 args ...
+pair_style hybrid/overlay style1 args style2 args ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>style1,style2 = list of one or more pair styles and their arguments</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid lj/cut/coul/cut 10.0 eam lj/cut 5.0
 pair_coeff 1*2 1*2 eam niu3
 pair_coeff 3 3 lj/cut/coul/cut 1.0 1.0
-pair_coeff 1*2 3 lj/cut 0.5 1.2 
-</PRE>
-<PRE>pair_style hybrid/overlay lj/cut 2.5 coul/long 2.0
+pair_coeff 1*2 3 lj/cut 0.5 1.2
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid/overlay lj/cut 2.5 coul/long 2.0
 pair_coeff * * lj/cut 1.0 1.0
-pair_coeff * * coul/long 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>hybrid</I> and <I>hybrid/overlay</I> styles enable the use of multiple
-pair styles in one simulation.  With the <I>hybrid</I> style, exactly one
+pair_coeff * * coul/long
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>hybrid</em> and <em>hybrid/overlay</em> styles enable the use of multiple
+pair styles in one simulation.  With the <em>hybrid</em> style, exactly one
 pair style is assigned to each pair of atom types.  With the
-<I>hybrid/overlay</I> style, one or more pair styles can be assigned to
+<em>hybrid/overlay</em> style, one or more pair styles can be assigned to
 each pair of atom types.  The assignment of pair styles to type pairs
-is made via the <A HREF = "pair_coeff.html">pair_coeff</A> command.
-</P>
-<P>Here are two examples of hybrid simulations.  The <I>hybrid</I> style could
+is made via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command.</p>
+<p>Here are two examples of hybrid simulations.  The <em>hybrid</em> style could
 be used for a simulation of a metal droplet on a LJ surface.  The
-metal atoms interact with each other via an <I>eam</I> potential, the
-surface atoms interact with each other via a <I>lj/cut</I> potential, and
-the metal/surface interaction is also computed via a <I>lj/cut</I>
-potential.  The <I>hybrid/overlay</I> style could be used as in the 2nd
+metal atoms interact with each other via an <em>eam</em> potential, the
+surface atoms interact with each other via a <em>lj/cut</em> potential, and
+the metal/surface interaction is also computed via a <em>lj/cut</em>
+potential.  The <em>hybrid/overlay</em> style could be used as in the 2nd
 example above, where multiple potentials are superposed in an additive
 fashion to compute the interaction between atoms.  In this example,
-using <I>lj/cut</I> and <I>coul/long</I> together gives the same result as if
-the <I>lj/cut/coul/long</I> potential were used by itself.  In this case,
+using <em>lj/cut</em> and <em>coul/long</em> together gives the same result as if
+the <em>lj/cut/coul/long</em> potential were used by itself.  In this case,
 it would be more efficient to use the single combined potential, but
 in general any combination of pair potentials can be used together in
 to produce an interaction that is not encoded in any single pair_style
-file, e.g. adding Coulombic forces between granular particles.
-</P>
-<P>All pair styles that will be used are listed as "sub-styles" following
-the <I>hybrid</I> or <I>hybrid/overlay</I> keyword, in any order.  Each
-sub-style's name is followed by its usual arguments, as illustrated in
+file, e.g. adding Coulombic forces between granular particles.</p>
+<p>All pair styles that will be used are listed as &#8220;sub-styles&#8221; following
+the <em>hybrid</em> or <em>hybrid/overlay</em> keyword, in any order.  Each
+sub-style&#8217;s name is followed by its usual arguments, as illustrated in
 the example above.  See the doc pages of individual pair styles for a
-listing and explanation of the appropriate arguments.
-</P>
-<P>Note that an individual pair style can be used multiple times as a
+listing and explanation of the appropriate arguments.</p>
+<p>Note that an individual pair style can be used multiple times as a
 sub-style.  For efficiency this should only be done if your model
 requires it.  E.g. if you have different regions of Si and C atoms and
 wish to use a Tersoff potential for pure Si for one set of atoms, and
 a Tersoff potetnial for pure C for the other set (presumably with some
-3rd potential for Si-C interactions), then the sub-style <I>tersoff</I>
+3rd potential for Si-C interactions), then the sub-style <em>tersoff</em>
 could be listed twice.  But if you just want to use a Lennard-Jones or
 other pairwise potential for several different atom type pairs in your
 model, then you should just list the sub-style once and use the
-pair_coeff command to assign parameters for the different type pairs.
-</P>
-<P>IMPORTANT NOTE: An exception to this option to list an individual pair
+pair_coeff command to assign parameters for the different type pairs.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">An exception to this option to list an individual pair
 style multiple times are the pair styles implemented as Fortran
-libraries: <A HREF = "pair_meam.html">pair_style meam</A> and <A HREF = "pair_reax.html">pair_style
-reax</A> (<A HREF = "pair_reax_c.html">pair_style reax/c</A> is OK).
+libraries: <a class="reference internal" href="pair_meam.html"><em>pair_style meam</em></a> and <a class="reference internal" href="pair_reax.html"><em>pair_style reax</em></a> (<a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a> is OK).
 This is because unlike a C++ class, they can not be instantiated
-multiple times, due to the manner in which they were coded in Fortran.
-</P>
-<P>In the pair_coeff commands, the name of a pair style must be added
+multiple times, due to the manner in which they were coded in Fortran.</p>
+</div>
+<p>In the pair_coeff commands, the name of a pair style must be added
 after the I,J type specification, with the remaining coefficients
 being those appropriate to that style.  If the pair style is used
 multiple times in the pair_style command, then an additional numeric
 argument must also be specified which is a number from 1 to M where M
 is the number of times the sub-style was listed in the pair style
 command.  The extra number indicates which instance of the sub-style
-these coefficients apply to.
-</P>
-<P>For example, consider a simulation with 3 atom types: types 1 and 2
+these coefficients apply to.</p>
+<p>For example, consider a simulation with 3 atom types: types 1 and 2
 are Ni atoms, type 3 are LJ atoms with charges.  The following
-commands would set up a hybrid simulation:
-</P>
-<PRE>pair_style hybrid eam/alloy lj/cut/coul/cut 10.0 lj/cut 8.0
+commands would set up a hybrid simulation:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid eam/alloy lj/cut/coul/cut 10.0 lj/cut 8.0
 pair_coeff * * eam/alloy nialhjea Ni Ni NULL
 pair_coeff 3 3 lj/cut/coul/cut 1.0 1.0
-pair_coeff 1*2 3 lj/cut 0.8 1.3 
-</PRE>
-<P>As an example of using the same pair style multiple times, consider a
+pair_coeff 1*2 3 lj/cut 0.8 1.3
+</pre></div>
+</div>
+<p>As an example of using the same pair style multiple times, consider a
 simulation with 2 atom types.  Type 1 is Si, type 2 is C.  The
 following commands would model the Si atoms with Tersoff, the C atoms
-with Tersoff, and the cross-interactions with Lennard-Jones:
-</P>
-<PRE>pair_style hybrid lj/cut 2.5 tersoff tersoff
-pair_coeff * * tersoff 1 Si.tersoff Si NULL 
+with Tersoff, and the cross-interactions with Lennard-Jones:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid lj/cut 2.5 tersoff tersoff
+pair_coeff * * tersoff 1 Si.tersoff Si NULL
 pair_coeff * * tersoff 2 C.tersoff NULL C
-pair_coeff 1 2 lj/cut 1.0 1.5 
-</PRE>
-<P>If pair coefficients are specified in the data file read via the
-<A HREF = "read_data.html">read_data</A> command, then the same rule applies.
-E.g. "eam/alloy" or "lj/cut" must be added after the atom type, for
-each line in the "Pair Coeffs" section, e.g.
-</P>
-<PRE>Pair Coeffs 
-</PRE>
-<PRE>1 lj/cut/coul/cut 1.0 1.0
-... 
-</PRE>
-<P>Note that the pair_coeff command for some potentials such as
-<A HREF = "pair_eam.html">pair_style eam/alloy</A> includes a mapping specification
+pair_coeff 1 2 lj/cut 1.0 1.5
+</pre></div>
+</div>
+<p>If pair coefficients are specified in the data file read via the
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command, then the same rule applies.
+E.g. &#8220;eam/alloy&#8221; or &#8220;lj/cut&#8221; must be added after the atom type, for
+each line in the &#8220;Pair Coeffs&#8221; section, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>Pair Coeffs
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>1 lj/cut/coul/cut 1.0 1.0
+...
+</pre></div>
+</div>
+<p>Note that the pair_coeff command for some potentials such as
+<a class="reference internal" href="pair_eam.html"><em>pair_style eam/alloy</em></a> includes a mapping specification
 of elements to all atom types, which in the hybrid case, can include
-atom types not assigned to the <I>eam/alloy</I> potential.  The NULL
+atom types not assigned to the <em>eam/alloy</em> potential.  The NULL
 keyword is used by many such potentials (eam/alloy, Tersoff, AIREBO,
 etc), to denote an atom type that will be assigned to a different
-sub-style.
-</P>
-<P>For the <I>hybrid</I> style, each atom type pair I,J is assigned to exactly
+sub-style.</p>
+<p>For the <em>hybrid</em> style, each atom type pair I,J is assigned to exactly
 one sub-style.  Just as with a simulation using a single pair style,
 if you specify the same atom type pair in a second pair_coeff command,
-the previous assignment will be overwritten.
-</P>
-<P>For the <I>hybrid/overlay</I> style, each atom type pair I,J can be
+the previous assignment will be overwritten.</p>
+<p>For the <em>hybrid/overlay</em> style, each atom type pair I,J can be
 assigned to one or more sub-styles.  If you specify the same atom type
 pair in a second pair_coeff command with a new sub-style, then the
 second sub-style is added to the list of potentials that will be
@@ -143,76 +262,66 @@ the same atom type pair in a second pair_coeff command with a
 sub-style that has already been defined for that pair of atoms, then
 the new pair coefficients simply override the previous ones, as in the
 normal usage of the pair_coeff command.  E.g. these two sets of
-commands are the same:
-</P>
-<PRE>pair_style lj/cut 2.5
+commands are the same:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut 2.5
 pair_coeff * * 1.0 1.0
-pair_coeff 2 2 1.5 0.8 
-</PRE>
-<PRE>pair_style hybrid/overlay lj/cut 2.5
+pair_coeff 2 2 1.5 0.8
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid/overlay lj/cut 2.5
 pair_coeff * * lj/cut 1.0 1.0
-pair_coeff 2 2 lj/cut 1.5 0.8 
-</PRE>
-<P>Coefficients must be defined for each pair of atoms types via the
-<A HREF = "pair_coeff.html">pair_coeff</A> command as described above, or in the
-data file or restart files read by the <A HREF = "read_data.html">read_data</A> or
-<A HREF = "read_restart.html">read_restart</A> commands, or by mixing as described
-below.
-</P>
-<P>For both the <I>hybrid</I> and <I>hybrid/overlay</I> styles, every atom type
-pair I,J (where I <= J) must be assigned to at least one sub-style via
-the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples above, or
-in the data file read by the <A HREF = "read_data.html">read_data</A>, or by mixing
-as described below.
-</P>
-<P>If you want there to be no interactions between a particular pair of
+pair_coeff 2 2 lj/cut 1.5 0.8
+</pre></div>
+</div>
+<p>Coefficients must be defined for each pair of atoms types via the
+<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as described above, or in the
+data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> or
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands, or by mixing as described
+below.</p>
+<p>For both the <em>hybrid</em> and <em>hybrid/overlay</em> styles, every atom type
+pair I,J (where I &lt;= J) must be assigned to at least one sub-style via
+the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples above, or
+in the data file read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>, or by mixing
+as described below.</p>
+<p>If you want there to be no interactions between a particular pair of
 atom types, you have 3 choices.  You can assign the type pair to some
-sub-style and use the <A HREF = "neigh_modify.html">neigh_modify exclude type</A>
+sub-style and use the <a class="reference internal" href="neigh_modify.html"><em>neigh_modify exclude type</em></a>
 command.  You can assign it to some sub-style and set the coefficients
 so that there is effectively no interaction (e.g. epsilon = 0.0 in a
-LJ potential).  Or, for <I>hybrid</I> and <I>hybrid/overlay</I> simulations, you
-can use this form of the pair_coeff command in your input script:
-</P>
-<PRE>pair_coeff	2 3 none 
-</PRE>
-<P>or this form in the "Pair Coeffs" section of the data file:
-</P>
-<PRE>3 none 
-</PRE>
-<P>If an assignment to <I>none</I> is made in a simulation with the
-<I>hybrid/overlay</I> pair style, it wipes out all previous assignments of
-that atom type pair to sub-styles.
-</P>
-<P>Note that you may need to use an <A HREF = "atom_style.html">atom_style</A> hybrid
+LJ potential).  Or, for <em>hybrid</em> and <em>hybrid/overlay</em> simulations, you
+can use this form of the pair_coeff command in your input script:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff   2 3 none
+</pre></div>
+</div>
+<p>or this form in the &#8220;Pair Coeffs&#8221; section of the data file:</p>
+<div class="highlight-python"><div class="highlight"><pre>3 none
+</pre></div>
+</div>
+<p>If an assignment to <em>none</em> is made in a simulation with the
+<em>hybrid/overlay</em> pair style, it wipes out all previous assignments of
+that atom type pair to sub-styles.</p>
+<p>Note that you may need to use an <a class="reference internal" href="atom_style.html"><em>atom_style</em></a> hybrid
 command in your input script, if atoms in the simulation will need
 attributes from several atom styles, due to using multiple pair
-potentials.
-</P>
-<HR>
-
-<P>Different force fields (e.g. CHARMM vs AMBER) may have different rules
+potentials.</p>
+<hr class="docutils" />
+<p>Different force fields (e.g. CHARMM vs AMBER) may have different rules
 for applying weightings that change the strength of pairwise
 interactions bewteen pairs of atoms that are also 1-2, 1-3, and 1-4
 neighbors in the molecular bond topology, as normally set by the
-<A HREF = "special_bonds.html">special_bonds</A> command.  Different weights can be
-assigned to different pair hybrid sub-styles via the <A HREF = "pair_modify.html">pair_modify
-special</A> command.  This allows multiple force fields
+<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command.  Different weights can be
+assigned to different pair hybrid sub-styles via the <a class="reference internal" href="pair_modify.html"><em>pair_modify special</em></a> command.  This allows multiple force fields
 to be used in a model of a hybrid system.  See the
-<A HREF = "pair_modify.html">pair_modify</A> doc page for details.
-</P>
-<P>The potential energy contribution to the overall system due to an
-individual sub-style can be accessed and output via the <A HREF = "compute_pair.html">compute
-pair</A> command.
-</P>
-<HR>
-
-<P>IMPORTANT: Several of the potentials defined via the pair_style
+<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> doc page for details.</p>
+<p>The potential energy contribution to the overall system due to an
+individual sub-style can be accessed and output via the <a class="reference internal" href="compute_pair.html"><em>compute pair</em></a> command.</p>
+<hr class="docutils" />
+<p>IMPORTANT: Several of the potentials defined via the pair_style
 command in LAMMPS are really many-body potentials, such as Tersoff,
 AIREBO, MEAM, ReaxFF, etc.  The way to think about using these
-potentials in a hybrid setting is as follows.
-</P>
-<P>A subset of atom types is assigned to the many-body potential with a
-single <A HREF = "pair_coeff.html">pair_coeff</A> command, using "* *" to include
+potentials in a hybrid setting is as follows.</p>
+<p>A subset of atom types is assigned to the many-body potential with a
+single <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command, using &#8220;* <a href="#id1"><span class="problematic" id="id2">*</span></a>&#8221; to include
 all types and the NULL keywords described above to exclude specific
 types not assigned to that potential.  If types 1,3,4 were assigned in
 that way (but not type 2), this means that all many-body interactions
@@ -220,9 +329,8 @@ between all atoms of types 1,3,4 will be computed by that potential.
 Pair_style hybrid allows interactions between type pairs 2-2, 1-2,
 2-3, 2-4 to be specified for computation by other pair styles.  You
 could even add a second interaction for 1-1 to be computed by another
-pair style, assuming pair_style hybrid/overlay is used.
-</P>
-<P>But you should not, as a general rule, attempt to exclude the
+pair style, assuming pair_style hybrid/overlay is used.</p>
+<p>But you should not, as a general rule, attempt to exclude the
 many-body interactions for some subset of the type pairs within the
 set of 1,3,4 interactions, e.g. exclude 1-1 or 1-3 interactions.  That
 is not conceptually well-defined for many-body interactions, since the
@@ -230,125 +338,171 @@ potential will typically calculate energies and foces for small groups
 of atoms, e.g. 3 or 4 atoms, using the neighbor lists of the atoms to
 find the additional atoms in the group.  It is typically non-physical
 to think of excluding an interaction between a particular pair of
-atoms when the potential computes 3-body or 4-body interactions.
-</P>
-<P>However, you can still use the pair_coeff none setting or the
-<A HREF = "neigh_modify.html">neigh_modify exclude</A> command to exclude certain
+atoms when the potential computes 3-body or 4-body interactions.</p>
+<p>However, you can still use the pair_coeff none setting or the
+<a class="reference internal" href="neigh_modify.html"><em>neigh_modify exclude</em></a> command to exclude certain
 type pairs from the neighbor list that will be passed to a manybody
 sub-style.  This will alter the calculations made by a many-body
 potential, since it builds its list of 3-body, 4-body, etc
 interactions from the pair list.  You will need to think carefully as
-to whether it produces a physically meaningful result for your model.
-</P>
-<P>For example, imagine you have two atom types in your model, type 1 for
+to whether it produces a physically meaningful result for your model.</p>
+<p>For example, imagine you have two atom types in your model, type 1 for
 atoms in one surface, and type 2 for atoms in the other, and you wish
 to use a Tersoff potential to compute interactions within each
 surface, but not between surfaces.  Then either of these two command
-sequences would implement that model:
-</P>
-<PRE>pair_style hybrid tersoff
+sequences would implement that model:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid tersoff
 pair_coeff * * tersoff SiC.tersoff C C
-pair_coeff 1 2 none 
-</PRE>
-<PRE>pair_style tersoff
+pair_coeff 1 2 none
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style tersoff
 pair_coeff * * SiC.tersoff C C
-neigh_modify exclude type 1 2 
-</PRE>
-<P>Either way, only neighbor lists with 1-1 or 2-2 interactions would be
+neigh_modify exclude type 1 2
+</pre></div>
+</div>
+<p>Either way, only neighbor lists with 1-1 or 2-2 interactions would be
 passed to the Tersoff potential, which means it would compute no
-3-body interactions containing both type 1 and 2 atoms.
-</P>
-<P>Here is another example, using hybrid/overlay, to use 2 many-body
+3-body interactions containing both type 1 and 2 atoms.</p>
+<p>Here is another example, using hybrid/overlay, to use 2 many-body
 potentials together, in an overlapping manner.  Imagine you have CNT
 (C atoms) on a Si surface.  You want to use Tersoff for Si/Si and Si/C
 interactions, and AIREBO for C/C interactions.  Si atoms are type 1; C
-atoms are type 2.  Something like this will work:
-</P>
-<PRE>pair_style hybrid/overlay tersoff airebo 3.0
+atoms are type 2.  Something like this will work:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid/overlay tersoff airebo 3.0
 pair_coeff * * tersoff SiC.tersoff.custom Si C
-pair_coeff * * airebo CH.airebo NULL C 
-</PRE>
-<P>Note that to prevent the Tersoff potential from computing C/C
+pair_coeff * * airebo CH.airebo NULL C
+</pre></div>
+</div>
+<p>Note that to prevent the Tersoff potential from computing C/C
 interactions, you would need to modify the SiC.tersoff file to turn
 off C/C interaction, i.e. by setting the appropriate coefficients to
-0.0.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+0.0.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
-of the manual.
-</P>
-<P>Since the <I>hybrid</I> and <I>hybrid/overlay</I> styles delegate computation
-to the individual sub-styles, the suffix versions of the <I>hybrid</I>
-and <I>hybrid/overlay</I> styles are used to propagate the corresponding
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
+of the manual.</p>
+<p>Since the <em>hybrid</em> and <em>hybrid/overlay</em> styles delegate computation
+to the individual sub-styles, the suffix versions of the <em>hybrid</em>
+and <em>hybrid/overlay</em> styles are used to propagate the corresponding
 suffix to all sub-styles, if those versions exist. Otherwise the
-non-accelerated version will be used.
-</P>
-<P>The individual accelerated sub-styles are part of the USER-CUDA, GPU,
+non-accelerated version will be used.</p>
+<p>The individual accelerated sub-styles are part of the USER-CUDA, GPU,
 USER-OMP and OPT packages, respectively.  They are only enabled if
 LAMMPS was built with those packages.  See the
-<A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>Any pair potential settings made via the
-<A HREF = "pair_modify.html">pair_modify</A> command are passed along to all
-sub-styles of the hybrid potential.
-</P>
-<P>For atom type pairs I,J and I != J, if the sub-style assigned to I,I
+<a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>Any pair potential settings made via the
+<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> command are passed along to all
+sub-styles of the hybrid potential.</p>
+<p>For atom type pairs I,J and I != J, if the sub-style assigned to I,I
 and J,J is the same, and if the sub-style allows for mixing, then the
 coefficients for I,J can be mixed.  This means you do not have to
 specify a pair_coeff command for I,J since the I,J type pair will be
 assigned automatically to the sub-style defined for both I,I and J,J
 and its coefficients generated by the mixing rule used by that
-sub-style.  For the <I>hybrid/overlay</I> style, there is an additional
+sub-style.  For the <em>hybrid/overlay</em> style, there is an additional
 requirement that both the I,I and J,J pairs are assigned to a single
-sub-style.  See the "pair_modify" command for details of mixing rules.
+sub-style.  See the &#8220;pair_modify&#8221; command for details of mixing rules.
 See the See the doc page for the sub-style to see if allows for
-mixing.
-</P>
-<P>The hybrid pair styles supports the <A HREF = "pair_modify.html">pair_modify</A>
+mixing.</p>
+<p>The hybrid pair styles supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 shift, table, and tail options for an I,J pair interaction, if the
-associated sub-style supports it.
-</P>
-<P>For the hybrid pair styles, the list of sub-styles and their
-respective settings are written to <A HREF = "restart.html">binary restart
-files</A>, so a <A HREF = "pair_style.html">pair_style</A> command does
+associated sub-style supports it.</p>
+<p>For the hybrid pair styles, the list of sub-styles and their
+respective settings are written to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so a <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> command does
 not need to specified in an input script that reads a restart file.
 However, the coefficient information is not stored in the restart
 file.  Thus, pair_coeff commands need to be re-specified in the
-restart input script.
-</P>
-<P>These pair styles support the use of the <I>inner</I>, <I>middle</I>, and
-<I>outer</I> keywords of the <A HREF = "run_style.html">run_style respa</A> command, if
-their sub-styles do.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>When using a long-range Coulombic solver (via the
-<A HREF = "kspace_style.html">kspace_style</A> command) with a hybrid pair_style,
-one or more sub-styles will be of the "long" variety,
-e.g. <I>lj/cut/coul/long</I> or <I>buck/coul/long</I>.  You must insure that the
+restart input script.</p>
+<p>These pair styles support the use of the <em>inner</em>, <em>middle</em>, and
+<em>outer</em> keywords of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command, if
+their sub-styles do.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>When using a long-range Coulombic solver (via the
+<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command) with a hybrid pair_style,
+one or more sub-styles will be of the &#8220;long&#8221; variety,
+e.g. <em>lj/cut/coul/long</em> or <em>buck/coul/long</em>.  You must insure that the
 short-range Coulombic cutoff used by each of these long pair styles is
-the same or else LAMMPS will generate an error.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+the same or else LAMMPS will generate an error.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
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+        &copy; Copyright .
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\ No newline at end of file
diff --git a/doc/pair_kim.html b/doc/pair_kim.html
index 7ff025a96a..c803dbb5b4 100644
--- a/doc/pair_kim.html
+++ b/doc/pair_kim.html
@@ -1,123 +1,289 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>pair_style kim command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style kim virialmode model printflag 
-</PRE>
-<UL><LI>virialmode = KIMvirial or LAMMPSvirial
-<LI>model = name of KIM model (potential)
-<LI>printflag = 1/0 do or do not print KIM descriptor file, optional 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style kim KIMvirial model_Ar_P_Morse
-pair_coeff * * Ar Ar 
-</PRE>
-<PRE>pair_style kim KIMvirial model_Ar_P_Morse 1
-pair_coeff * * Ar Ar 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This pair style is a wrapper on the <A HREF = "https://openkim.org">Knowledge Base for Interatomic
-Models (KIM)</A> repository of interatomic potentials,
-so that they can be used by LAMMPS scripts.
-</P>
-<P>In KIM lingo, a potential is a "model" and a model contains both the
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style kim command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-kim-command">
+<span id="index-0"></span><h1>pair_style kim command<a class="headerlink" href="#pair-style-kim-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style kim virialmode model printflag
+</pre></div>
+</div>
+<ul class="simple">
+<li>virialmode = KIMvirial or LAMMPSvirial</li>
+<li>model = name of KIM model (potential)</li>
+<li>printflag = 1/0 do or do not print KIM descriptor file, optional</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style kim KIMvirial model_Ar_P_Morse
+pair_coeff * * Ar Ar
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style kim KIMvirial model_Ar_P_Morse 1
+pair_coeff * * Ar Ar
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This pair style is a wrapper on the <a class="reference external" href="https://openkim.org">Knowledge Base for Interatomic Models (KIM)</a> repository of interatomic potentials,
+so that they can be used by LAMMPS scripts.</p>
+<p>In KIM lingo, a potential is a &#8220;model&#8221; and a model contains both the
 analytic formulas that define the potential as well as the parameters
 needed to run it for one or more materials, including coefficients and
-cutoffs.
-</P>
-<P>The argument <I>virialmode</I> determines how the global virial is
-calculated.  If <I>KIMvirial</I> is specified, the KIM model performs the
-global virial calculation (if it knows how).  If <I>LAMMPSvirial</I> is
-specified, LAMMPS computes the global virial using its fdotr mechanism.
-</P>
-<P>The argument <I>model</I> is the name of the KIM model for a specific
+cutoffs.</p>
+<p>The argument <em>virialmode</em> determines how the global virial is
+calculated.  If <em>KIMvirial</em> is specified, the KIM model performs the
+global virial calculation (if it knows how).  If <em>LAMMPSvirial</em> is
+specified, LAMMPS computes the global virial using its fdotr mechanism.</p>
+<p>The argument <em>model</em> is the name of the KIM model for a specific
 potential as KIM defines it.  In principle, LAMMPS can invoke any KIM
 model.  You should get an error or warning message from either LAMMPS
-or KIM if there is an incompatibility.
-</P>
-<P>The argument <I>printflag</I> is optional.  If it is set to a non-zero
+or KIM if there is an incompatibility.</p>
+<p>The argument <em>printflag</em> is optional.  If it is set to a non-zero
 value then a KIM dsecriptor file is printed when KIM is invoked.  This
-can be useful for debugging.  The default is to not print this file.
-</P>
-<P>Only a single pair_coeff command is used with the <I>kim</I> style which
+can be useful for debugging.  The default is to not print this file.</p>
+<p>Only a single pair_coeff command is used with the <em>kim</em> style which
 specifies the mapping of LAMMPS atom types to KIM elements.  This is
 done by specifying N additional arguments after the * * in the
-pair_coeff command, where N is the number of LAMMPS atom types:
-</P>
-<UL><LI>N element names = mapping of KIM elements to atom types 
-</UL>
-<P>As an example, imagine the KIM model supports Si and C atoms.  If your
+pair_coeff command, where N is the number of LAMMPS atom types:</p>
+<ul class="simple">
+<li>N element names = mapping of KIM elements to atom types</li>
+</ul>
+<p>As an example, imagine the KIM model supports Si and C atoms.  If your
 LAMMPS simulation has 4 atom types and you want the 1st 3 to be Si,
-and the 4th to be C, you would use the following pair_coeff command:
-</P>
-<PRE>pair_coeff * * Si Si Si C 
-</PRE>
-<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+and the 4th to be C, you would use the following pair_coeff command:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * Si Si Si C
+</pre></div>
+</div>
+<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The first three Si arguments map LAMMPS atom types 1,2,3 to Si as
 defined within KIM.  The final C argument maps LAMMPS atom type 4 to C
 as defined within KIM.  If a mapping value is specified as NULL, the
-mapping is not performed.  This can only be used when a <I>kim</I>
-potential is used as part of the <I>hybrid</I> pair style.  The NULL values
+mapping is not performed.  This can only be used when a <em>kim</em>
+potential is used as part of the <em>hybrid</em> pair style.  The NULL values
 are placeholders for atom types that will be used with other
-potentials.
-</P>
-<HR>
-
-<P>In addition to the usual LAMMPS error messages, the KIM library itself
+potentials.</p>
+<hr class="docutils" />
+<p>In addition to the usual LAMMPS error messages, the KIM library itself
 may generate errors, which should be printed to the screen.  In this
 case it is also useful to check the kim.log file for additional error
 information.  This file kim.log should be generated in the same
-directory where LAMMPS is running.
-</P>
-<P>To download, build, and install the KIM library on your system, see
+directory where LAMMPS is running.</p>
+<p>To download, build, and install the KIM library on your system, see
 the lib/kim/README file.  Once you have done this and built LAMMPS
 with the KIM package installed you can run the example input scripts
-in examples/kim.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-mix, shift, table, and tail options.
-</P>
-<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
-files</A>, since KIM stores the potential parameters.
+in examples/kim.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+mix, shift, table, and tail options.</p>
+<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since KIM stores the potential parameters.
 Thus, you need to re-specify the pair_style and pair_coeff commands in
-an input script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
+an input script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This pair style is part of the KIM package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>This current version of pair_style kim is compatible with the
+kim-api package version 1.6.0 and higher.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This pair style is part of the KIM package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>This current version of pair_style kim is compatible with the
-kim-api package version 1.6.0 and higher.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
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\ No newline at end of file
diff --git a/doc/pair_lcbop.html b/doc/pair_lcbop.html
index 8b407d6729..7221a44136 100644
--- a/doc/pair_lcbop.html
+++ b/doc/pair_lcbop.html
@@ -1,103 +1,269 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+        
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+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+        
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>pair_style lcbop command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style lcbop 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style lcbop
-pair_coeff * * ../potentials/C.lcbop C 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>lcbop</I> pair style computes the long-range bond-order potential
-for carbon (LCBOP) of <A HREF = "#Los">(Los and Fasolino)</A>.  See section II in
-that paper for the analytic equations associated with the potential.
-</P>
-<P>Only a single pair_coeff command is used with the <I>lcbop</I> style which
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style lcbop command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-lcbop-command">
+<span id="index-0"></span><h1>pair_style lcbop command<a class="headerlink" href="#pair-style-lcbop-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lcbop
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lcbop
+pair_coeff * * ../potentials/C.lcbop C
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>lcbop</em> pair style computes the long-range bond-order potential
+for carbon (LCBOP) of <a class="reference internal" href="#los"><span>(Los and Fasolino)</span></a>.  See section II in
+that paper for the analytic equations associated with the potential.</p>
+<p>Only a single pair_coeff command is used with the <em>lcbop</em> style which
 specifies an LCBOP potential file with parameters for specific
 elements.  These are mapped to LAMMPS atom types by specifying N
 additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:
-</P>
-<UL><LI>filename
-<LI>N element names = mapping of LCBOP elements to atom types 
-</UL>
-<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
-to specify the path for the potential file.
-</P>
-<P>As an example, if your LAMMPS simulation has 4 atom types and you want
-the 1st 3 to be C you would use the following pair_coeff command:
-</P>
-<PRE>pair_coeff * * C.lcbop C C C NULL 
-</PRE>
-<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+where N is the number of LAMMPS atom types:</p>
+<ul class="simple">
+<li>filename</li>
+<li>N element names = mapping of LCBOP elements to atom types</li>
+</ul>
+<p>See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways
+to specify the path for the potential file.</p>
+<p>As an example, if your LAMMPS simulation has 4 atom types and you want
+the 1st 3 to be C you would use the following pair_coeff command:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * C.lcbop C C C NULL
+</pre></div>
+</div>
+<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The first C argument maps LAMMPS atom type 1 to the C element in the
 LCBOP file. If a mapping value is specified as NULL, the mapping is
-not performed.  This can be used when a <I>lcbop</I> potential is used as
-part of the <I>hybrid</I> pair style.  The NULL values are placeholders for
-atom types that will be used with other potentials.
-</P>
-<P>The parameters/coefficients for the LCBOP potential as applied to C
-are listed in the C.lcbop file to agree with the original <A HREF = "#Los">(Los and
-Fasolino)</A> paper.  Thus the parameters are specific to this
+not performed.  This can be used when a <em>lcbop</em> potential is used as
+part of the <em>hybrid</em> pair style.  The NULL values are placeholders for
+atom types that will be used with other potentials.</p>
+<p>The parameters/coefficients for the LCBOP potential as applied to C
+are listed in the C.lcbop file to agree with the original <a class="reference internal" href="#los"><span>(Los and Fasolino)</span></a> paper.  Thus the parameters are specific to this
 potential and the way it was fit, so modifying the file should be done
-carefully.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-mix, shift, table, and tail options.
-</P>
-<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
-files</A>, since it is stored in potential files.  Thus, you
+carefully.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+mix, shift, table, and tail options.</p>
+<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files.  Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This pair styles is part of the MANYBODY package.  It is only enabled
+script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This pair styles is part of the MANYBODY package.  It is only enabled
 if LAMMPS was built with that package (which it is by default).  See
-the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
-</P>
-<P>This pair potential requires the <A HREF = "newton.html">newton</A> setting to be
-"on" for pair interactions.
-</P>
-<P>The C.lcbop potential file provided with LAMMPS (see the potentials
-directory) is parameterized for metal <A HREF = "units.html">units</A>.  You can use
+the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>This pair potential requires the <a class="reference internal" href="newton.html"><em>newton</em></a> setting to be
+&#8220;on&#8221; for pair interactions.</p>
+<p>The C.lcbop potential file provided with LAMMPS (see the potentials
+directory) is parameterized for metal <a class="reference internal" href="units.html"><em>units</em></a>.  You can use
 the LCBOP potential with any LAMMPS units, but you would need to
 create your own LCBOP potential file with coefficients listed in the
-appropriate units if your simulation doesn't use "metal" units.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_airebo.html">pair_airebo</A>, <A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+appropriate units if your simulation doesn&#8217;t use &#8220;metal&#8221; units.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_airebo.html"><em>pair_airebo</em></a>, <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="los"><strong>(Los and Fasolino)</strong> J. H. Los and A. Fasolino, Phys. Rev. B 68, 024107
+(2003).</p>
+</div>
+</div>
 
-<A NAME = "Los"></A>
 
-<P><B>(Los and Fasolino)</B> J. H. Los and A. Fasolino, Phys. Rev. B 68, 024107
-(2003).
-</P>
-</HTML>
+           </div>
+          </div>
+          <footer>
+  
+
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+    <p>
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\ No newline at end of file
diff --git a/doc/pair_line_lj.html b/doc/pair_line_lj.html
index 26b801f808..5ccd6206dc 100644
--- a/doc/pair_line_lj.html
+++ b/doc/pair_line_lj.html
@@ -1,49 +1,165 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>pair_style line/lj command 
-</H3>
-<H3>pair_style line/lj/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style line/lj cutoff 
-</PRE>
-<P>cutoff = global cutoff for interactions (distance units)
-</P>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style line/lj 3.0
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style line/lj command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-line-lj-command">
+<span id="index-0"></span><h1>pair_style line/lj command<a class="headerlink" href="#pair-style-line-lj-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-line-lj-omp-command">
+<h1>pair_style line/lj/omp command<a class="headerlink" href="#pair-style-line-lj-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style line/lj cutoff
+</pre></div>
+</div>
+<p>cutoff = global cutoff for interactions (distance units)</p>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style line/lj 3.0
 pair_coeff * * 1.0 1.0
-pair_coeff 1 1 1.0 1.5 2.5 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>line/lj</I> treats particles which are line segments as a set of
+pair_coeff 1 1 1.0 1.5 2.5
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>line/lj</em> treats particles which are line segments as a set of
 small spherical particles that tile the line segment length as
 explained below.  Interactions between two line segments, each with N1
 and N2 spherical particles, are calculated as the pairwise sum of
 N1*N2 Lennard-Jones interactions.  Interactions between a line segment
 with N spherical particles and a point particle are treated as the
-pairwise sum of N Lennard-Jones interactions.  See the <A HREF = "pair_lj.html">pair_style
-lj/cut</A> doc page for the definition of Lennard-Jones
-interactions.
-</P>
-<P>The cutoff distance for an interaction between 2 line segments, or
+pairwise sum of N Lennard-Jones interactions.  See the <a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut</em></a> doc page for the definition of Lennard-Jones
+interactions.</p>
+<p>The cutoff distance for an interaction between 2 line segments, or
 between a line segment and a point particle, is calculated from the
 position of the line segment (its center), not between pairs of
 individual spheres comprising the line segment.  Thus an interaction
-is either calculated in its entirety or not at all.
-</P>
-<P>The set of non-overlapping spherical particles that represent a line
+is either calculated in its entirety or not at all.</p>
+<p>The set of non-overlapping spherical particles that represent a line
 segment, for purposes of this pair style, are generated in the
 following manner.  Their size is a function of the line segment length
 and the specified sigma for that particle type.  If a line segment has
@@ -56,87 +172,131 @@ sigma-prime is chosen as the sphere diameter, such that L/N =
 sigma-prime.  Thus the line segment interacts with other segments or
 point particles as a collection of N spheres of diameter sigma-prime,
 evenly spaced along the line segment, so as to exactly cover its
-length.
-</P>
-<P>The LJ interaction between 2 spheres on different line segments of
+length.</p>
+<p>The LJ interaction between 2 spheres on different line segments of
 types I,J is computed with an arithmetic mixing of the sigma values of
 the 2 spheres and using the specified epsilon value for I,J atom
 types.  Note that because the sigma values for line segment spheres is
-computed using only sigma_II values, specific to the line segment's
+computed using only sigma_II values, specific to the line segment&#8217;s
 type, this means that any specified sigma_IJ values (for I != J) are
-effectively ignored.
-</P>
-<P>For style <I>line/lj</I>, the following coefficients must be defined for
-each pair of atoms types via the <A HREF = "pair_coeff.html">pair_coeff</A> command
+effectively ignored.</p>
+<p>For style <em>line/lj</em>, the following coefficients must be defined for
+each pair of atoms types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command
 as in the examples above, or in the data file or restart files read by
-the <A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands:
-</P>
-<UL><LI>epsilon (energy units)
-<LI>sigma (distance units)
-<LI>cutoff (distance units) 
-</UL>
-<P>The last coefficient is optional.  If not specified, the global cutoff
-is used.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+the <a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands:</p>
+<ul class="simple">
+<li>epsilon (energy units)</li>
+<li>sigma (distance units)</li>
+<li>cutoff (distance units)</li>
+</ul>
+<p>The last coefficient is optional.  If not specified, the global cutoff
+is used.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distance for all of this pair style can be mixed.  The
-default mix value is <I>geometric</I>.  See the "pair_modify" command for
-details.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift, table, and tail options.
-</P>
-<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
-files</A>.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>This style is part of the ASPHERE package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#2_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>Defining particles to be line segments so they participate in
+default mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command for
+details.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift, table, and tail options.</p>
+<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This style is part of the ASPHERE package.  It is only enabled if
+LAMMPS was built with that package.  See the <span class="xref std std-ref">Making LAMMPS</span> section for more info.</p>
+<p>Defining particles to be line segments so they participate in
 line/line or line/particle interactions requires the use the
-<A HREF = "atom_style.html">atom_style line</A> command.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_tri_lj.html">pair_style tri/lj</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+<a class="reference internal" href="atom_style.html"><em>atom_style line</em></a> command.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_tri_lj.html"><em>pair_style tri/lj</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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+
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@@ -1,154 +1,315 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-
-
-<HR>
-
-<H3>pair_style list command 
-</H3>
-<P><B>Syntax:</B> 
-</P>
-<PRE>pair_style list listfile cutoff keyword 
-</PRE>
-<UL><LI>listfile = name of file with list of pairwise interactions
-<LI>cutoff = global cutoff (distance units) 
-<LI>keyword = optional flag <I>nocheck</I> or <I>check</I> (default is <I>check</I>) 
-</UL>
-<P><B>Examples:</B> 
-</P>
-<PRE>pair_style list restraints.txt 200.0
-pair_coeff * * 
-</PRE>
-<PRE>pair_style hybrid/overlay lj/cut 1.1225 list pair_list.txt 300.0
+      
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+            <a href="Section_commands.html#comm">Commands</a>
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+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-list-command">
+<span id="index-0"></span><h1>pair_style list command<a class="headerlink" href="#pair-style-list-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style list listfile cutoff keyword
+</pre></div>
+</div>
+<ul class="simple">
+<li>listfile = name of file with list of pairwise interactions</li>
+<li>cutoff = global cutoff (distance units)</li>
+<li>keyword = optional flag <em>nocheck</em> or <em>check</em> (default is <em>check</em>)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style list restraints.txt 200.0
+pair_coeff * *
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid/overlay lj/cut 1.1225 list pair_list.txt 300.0
 pair_coeff * * lj/cut 1.0 1.0
-pair_coeff 3* 3* list 
-</PRE>
-<P><B>Description:</B> 
-</P>
-<P>Style <I>list</I> computes interactions between explicitly listed pairs of
+pair_coeff 3* 3* list
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>list</em> computes interactions between explicitly listed pairs of
 atoms with the option to select functional form and parameters for
 each individual pair.  Because the parameters are set in the list
 file, the pair_coeff command has no parameters (but still needs to be
-provided).  The <I>check</I> and <I>nocheck</I> keywords enable/disable a test
-that checks whether all listed bonds were present and computed.
-</P>
-<P>This pair style can be thought of as a hybrid between bonded,
+provided).  The <em>check</em> and <em>nocheck</em> keywords enable/disable a test
+that checks whether all listed bonds were present and computed.</p>
+<p>This pair style can be thought of as a hybrid between bonded,
 non-bonded, and restraint interactions.  It will typically be used as
-an additional interaction within the <I>hybrid/overlay</I> pair style.  It
+an additional interaction within the <em>hybrid/overlay</em> pair style.  It
 currently supports three interaction styles: a 12-6 Lennard-Jones, a
-Morse and a harmonic potential.
-</P>
-<P>The format of the list file is as follows:
-</P>
-<UL><LI>one line per pair of atoms 
-
-<LI>empty lines will be ignored 
-
-<LI>comment text starts with a '#' character 
-
-<LI>line syntax: <I>ID1 ID2 style coeffs cutoff</I> 
-
-<PRE>  ID1 = atom ID of first atom
+Morse and a harmonic potential.</p>
+<p>The format of the list file is as follows:</p>
+<ul class="simple">
+<li>one line per pair of atoms</li>
+<li>empty lines will be ignored</li>
+<li>comment text starts with a &#8216;#&#8217; character</li>
+<li>line syntax: <em>ID1 ID2 style coeffs cutoff</em></li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>ID1 = atom ID of first atom
   ID2 = atom ID of second atom
   style = style of interaction
   coeffs = list of coeffs
-  cutoff = cutoff for interaction (optional) 
-</PRE>
-
-</UL>
-<P>The cutoff parameter is optional. If not specified, the global cutoff
-is used.
-</P>
-<P>Here is an example file:
-</P>
-<PRE># this is a comment 
-</PRE>
-<PRE>15 259 lj126     1.0 1.0      50.0
-15 603 morse    10.0 1.2 2.0  10.0 # and another comment 
-18 470 harmonic 50.0 1.2       5.0  
-</PRE>
-<P>The style <I>lj126</I> computes pairwise interactions with the formula
-</P>
-<CENTER><IMG SRC = "Eqs/pair_lj.jpg">
-</CENTER>
-<P>and the coefficients:
-</P>
-<UL><LI>epsilon (energy units)
-<LI>sigma (distance units) 
-</UL>
-<P>The style <I>morse</I> computes pairwise interactions with the formula
-</P>
-<CENTER><IMG SRC = "Eqs/pair_morse.jpg">
-</CENTER>
-<P>and the coefficients:
-</P>
-<UL><LI>D0 (energy units)
-<LI>alpha (1/distance units)
-<LI>r0 (distance units) 
-</UL>
-<P>The style <I>harmonic</I> computes pairwise interactions with the formula
-</P>
-<CENTER><IMG SRC = "Eqs/bond_harmonic.jpg">
-</CENTER>
-<P>and the coefficients:
-</P>
-<UL><LI>K (energy units)
-<LI>r0 (distance units) 
-</UL>
-<P>Note that the usual 1/2 factor is included in K. 
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>This pair style does not support mixing since all parameters are
-explicit for each pair.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> shift option is supported by this
-pair style.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> table and tail options are not
-relevant for this pair style.
-</P>
-<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands need
-to be specified in an input script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>This pair style does not use a neighbor list and instead identifies
+  cutoff = cutoff for interaction (optional)
+</pre></div>
+</div>
+<p>The cutoff parameter is optional. If not specified, the global cutoff
+is used.</p>
+<p>Here is an example file:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="c"># this is a comment</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>15 259 lj126     1.0 1.0      50.0
+15 603 morse    10.0 1.2 2.0  10.0 # and another comment
+18 470 harmonic 50.0 1.2       5.0
+</pre></div>
+</div>
+<p>The style <em>lj126</em> computes pairwise interactions with the formula</p>
+<img alt="_images/pair_lj.jpg" class="align-center" src="_images/pair_lj.jpg" />
+<p>and the coefficients:</p>
+<ul class="simple">
+<li>epsilon (energy units)</li>
+<li>sigma (distance units)</li>
+</ul>
+<p>The style <em>morse</em> computes pairwise interactions with the formula</p>
+<img alt="_images/pair_morse.jpg" class="align-center" src="_images/pair_morse.jpg" />
+<p>and the coefficients:</p>
+<ul class="simple">
+<li>D0 (energy units)</li>
+<li>alpha (1/distance units)</li>
+<li>r0 (distance units)</li>
+</ul>
+<p>The style <em>harmonic</em> computes pairwise interactions with the formula</p>
+<img alt="_images/bond_harmonic.jpg" class="align-center" src="_images/bond_harmonic.jpg" />
+<p>and the coefficients:</p>
+<ul class="simple">
+<li>K (energy units)</li>
+<li>r0 (distance units)</li>
+</ul>
+<p>Note that the usual 1/2 factor is included in K.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>This pair style does not support mixing since all parameters are
+explicit for each pair.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option is supported by this
+pair style.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table and tail options are not
+relevant for this pair style.</p>
+<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands need
+to be specified in an input script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This pair style does not use a neighbor list and instead identifies
 atoms by their IDs. This has two consequences: 1) The cutoff has to be
 chosen sufficiently large, so that the second atom of a pair has to be
 a ghost atom on the same node on which the first atom is local;
-otherwise the interaction will be skipped. You can use the <I>check</I>
+otherwise the interaction will be skipped. You can use the <em>check</em>
 option to detect, if interactions are missing. 2) Unlike other pair
 styles in LAMMPS, an atom I will not interact with multiple images of
 atom J (assuming the images are within the cutoff distance), but only
-with the nearest image.
-</P>
-<P>This style is part of the USER-MISC package. It is only enabled if
-LAMMPS is build with that package. See the <A HREF = "Section_start.html#3">Making of
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>,
-<A HREF = "pair_hybrid.html">pair_style hybrid/overlay</A>,
-<A HREF = "pair_lj.html">pair_style lj/cut</A>,
-<A HREF = "pair_morse.html">pair_style morse</A>,
-<A HREF = "bond_harmonic.html">bond_style harmonic</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+with the nearest image.</p>
+<p>This style is part of the USER-MISC package. It is only enabled if
+LAMMPS is build with that package. See the <span class="xref std std-ref">Making of LAMMPS</span> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>,
+<a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid/overlay</em></a>,
+<a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut</em></a>,
+<a class="reference internal" href="pair_morse.html"><em>pair_style morse</em></a>,
+<a class="reference internal" href="bond_harmonic.html"><em>bond_style harmonic</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
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diff --git a/doc/pair_lj.html b/doc/pair_lj.html
index 1a8c57f73a..7101fd7f99 100644
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+++ b/doc/pair_lj.html
@@ -1,199 +1,349 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>pair_style lj/cut command 
-</H3>
-<H3>pair_style lj/cut/cuda command 
-</H3>
-<H3>pair_style lj/cut/gpu command 
-</H3>
-<H3>pair_style lj/cut/intel command 
-</H3>
-<H3>pair_style lj/cut/kk command 
-</H3>
-<H3>pair_style lj/cut/opt command 
-</H3>
-<H3>pair_style lj/cut/omp command 
-</H3>
-<H3>pair_style lj/cut/coul/cut command 
-</H3>
-<H3>pair_style lj/cut/coul/cut/cuda command 
-</H3>
-<H3>pair_style lj/cut/coul/cut/gpu command 
-</H3>
-<H3>pair_style lj/cut/coul/cut/omp command 
-</H3>
-<H3>pair_style lj/cut/coul/debye command 
-</H3>
-<H3>pair_style lj/cut/coul/debye/cuda command 
-</H3>
-<H3>pair_style lj/cut/coul/debye/gpu command 
-</H3>
-<H3>pair_style lj/cut/coul/debye/kk command 
-</H3>
-<H3>pair_style lj/cut/coul/debye/omp command 
-</H3>
-<H3>pair_style lj/cut/coul/dsf command 
-</H3>
-<H3>pair_style lj/cut/coul/dsf/gpu command 
-</H3>
-<H3>pair_style lj/cut/coul/dsf/kk command 
-</H3>
-<H3>pair_style lj/cut/coul/dsf/omp command 
-</H3>
-<H3>pair_style lj/cut/coul/long command 
-</H3>
-<H3>pair_style lj/cut/coul/long/cuda command 
-</H3>
-<H3>pair_style lj/cut/coul/long/gpu command 
-</H3>
-<H3>pair_style lj/cut/coul/long/intel command 
-</H3>
-<H3>pair_style lj/cut/coul/long/opt command 
-</H3>
-<H3>pair_style lj/cut/coul/long/omp command 
-</H3>
-<H3>pair_style lj/cut/coul/msm command 
-</H3>
-<H3>pair_style lj/cut/coul/msm/gpu command 
-</H3>
-<H3>pair_style lj/cut/coul/msm/omp command 
-</H3>
-<H3>pair_style lj/cut/tip4p/cut command 
-</H3>
-<H3>pair_style lj/cut/tip4p/cut/omp command 
-</H3>
-<H3>pair_style lj/cut/tip4p/long command 
-</H3>
-<H3>pair_style lj/cut/tip4p/long/omp command 
-</H3>
-<H3>pair_style lj/cut/tip4p/long/opt command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style style args 
-</PRE>
-<UL><LI>style = <I>lj/cut</I> or <I>lj/cut/coul/cut</I> or <I>lj/cut/coul/debye</I> or <I>lj/cut/coul/dsf</I> or <I>lj/cut/coul/long</I> or <I>lj/cut/coul/msm</I> or <I>lj/cut/tip4p/long</I>
-<LI>args = list of arguments for a particular style 
-</UL>
-<PRE>  <I>lj/cut</I> args = cutoff
+      
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+            <a href="Section_commands.html#comm">Commands</a>
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+  <hr/>
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+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-lj-cut-command">
+<span id="index-0"></span><h1>pair_style lj/cut command<a class="headerlink" href="#pair-style-lj-cut-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-cuda-command">
+<h1>pair_style lj/cut/cuda command<a class="headerlink" href="#pair-style-lj-cut-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-gpu-command">
+<h1>pair_style lj/cut/gpu command<a class="headerlink" href="#pair-style-lj-cut-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-intel-command">
+<h1>pair_style lj/cut/intel command<a class="headerlink" href="#pair-style-lj-cut-intel-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-kk-command">
+<h1>pair_style lj/cut/kk command<a class="headerlink" href="#pair-style-lj-cut-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-opt-command">
+<h1>pair_style lj/cut/opt command<a class="headerlink" href="#pair-style-lj-cut-opt-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-omp-command">
+<h1>pair_style lj/cut/omp command<a class="headerlink" href="#pair-style-lj-cut-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-coul-cut-command">
+<h1>pair_style lj/cut/coul/cut command<a class="headerlink" href="#pair-style-lj-cut-coul-cut-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-coul-cut-cuda-command">
+<h1>pair_style lj/cut/coul/cut/cuda command<a class="headerlink" href="#pair-style-lj-cut-coul-cut-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-coul-cut-gpu-command">
+<h1>pair_style lj/cut/coul/cut/gpu command<a class="headerlink" href="#pair-style-lj-cut-coul-cut-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-coul-cut-omp-command">
+<h1>pair_style lj/cut/coul/cut/omp command<a class="headerlink" href="#pair-style-lj-cut-coul-cut-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-coul-debye-command">
+<h1>pair_style lj/cut/coul/debye command<a class="headerlink" href="#pair-style-lj-cut-coul-debye-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-coul-debye-cuda-command">
+<h1>pair_style lj/cut/coul/debye/cuda command<a class="headerlink" href="#pair-style-lj-cut-coul-debye-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-coul-debye-gpu-command">
+<h1>pair_style lj/cut/coul/debye/gpu command<a class="headerlink" href="#pair-style-lj-cut-coul-debye-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-coul-debye-kk-command">
+<h1>pair_style lj/cut/coul/debye/kk command<a class="headerlink" href="#pair-style-lj-cut-coul-debye-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-coul-debye-omp-command">
+<h1>pair_style lj/cut/coul/debye/omp command<a class="headerlink" href="#pair-style-lj-cut-coul-debye-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-coul-dsf-command">
+<h1>pair_style lj/cut/coul/dsf command<a class="headerlink" href="#pair-style-lj-cut-coul-dsf-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-coul-dsf-gpu-command">
+<h1>pair_style lj/cut/coul/dsf/gpu command<a class="headerlink" href="#pair-style-lj-cut-coul-dsf-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-coul-dsf-kk-command">
+<h1>pair_style lj/cut/coul/dsf/kk command<a class="headerlink" href="#pair-style-lj-cut-coul-dsf-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-coul-dsf-omp-command">
+<h1>pair_style lj/cut/coul/dsf/omp command<a class="headerlink" href="#pair-style-lj-cut-coul-dsf-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-coul-long-command">
+<h1>pair_style lj/cut/coul/long command<a class="headerlink" href="#pair-style-lj-cut-coul-long-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-coul-long-cuda-command">
+<h1>pair_style lj/cut/coul/long/cuda command<a class="headerlink" href="#pair-style-lj-cut-coul-long-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-coul-long-gpu-command">
+<h1>pair_style lj/cut/coul/long/gpu command<a class="headerlink" href="#pair-style-lj-cut-coul-long-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-coul-long-intel-command">
+<h1>pair_style lj/cut/coul/long/intel command<a class="headerlink" href="#pair-style-lj-cut-coul-long-intel-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-coul-long-opt-command">
+<h1>pair_style lj/cut/coul/long/opt command<a class="headerlink" href="#pair-style-lj-cut-coul-long-opt-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-coul-long-omp-command">
+<h1>pair_style lj/cut/coul/long/omp command<a class="headerlink" href="#pair-style-lj-cut-coul-long-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-coul-msm-command">
+<h1>pair_style lj/cut/coul/msm command<a class="headerlink" href="#pair-style-lj-cut-coul-msm-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-coul-msm-gpu-command">
+<h1>pair_style lj/cut/coul/msm/gpu command<a class="headerlink" href="#pair-style-lj-cut-coul-msm-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-coul-msm-omp-command">
+<h1>pair_style lj/cut/coul/msm/omp command<a class="headerlink" href="#pair-style-lj-cut-coul-msm-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-tip4p-cut-command">
+<h1>pair_style lj/cut/tip4p/cut command<a class="headerlink" href="#pair-style-lj-cut-tip4p-cut-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-tip4p-cut-omp-command">
+<h1>pair_style lj/cut/tip4p/cut/omp command<a class="headerlink" href="#pair-style-lj-cut-tip4p-cut-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-tip4p-long-command">
+<h1>pair_style lj/cut/tip4p/long command<a class="headerlink" href="#pair-style-lj-cut-tip4p-long-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-tip4p-long-omp-command">
+<h1>pair_style lj/cut/tip4p/long/omp command<a class="headerlink" href="#pair-style-lj-cut-tip4p-long-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-tip4p-long-opt-command">
+<h1>pair_style lj/cut/tip4p/long/opt command<a class="headerlink" href="#pair-style-lj-cut-tip4p-long-opt-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style style args
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>lj/cut</em> or <em>lj/cut/coul/cut</em> or <em>lj/cut/coul/debye</em> or <em>lj/cut/coul/dsf</em> or <em>lj/cut/coul/long</em> or <em>lj/cut/coul/msm</em> or <em>lj/cut/tip4p/long</em></li>
+<li>args = list of arguments for a particular style</li>
+</ul>
+<pre class="literal-block">
+<em>lj/cut</em> args = cutoff
     cutoff = global cutoff for Lennard Jones interactions (distance units)
-  <I>lj/cut/coul/cut</I> args = cutoff (cutoff2)
+  <em>lj/cut/coul/cut</em> args = cutoff (cutoff2)
     cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <I>lj/cut/coul/debye</I> args = kappa cutoff (cutoff2)
+  <em>lj/cut/coul/debye</em> args = kappa cutoff (cutoff2)
     kappa = inverse of the Debye length (inverse distance units)
     cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <I>lj/cut/coul/dsf</I> args = alpha cutoff (cutoff2)
+  <em>lj/cut/coul/dsf</em> args = alpha cutoff (cutoff2)
     alpha = damping parameter (inverse distance units)
     cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (distance units)
-  <I>lj/cut/coul/long</I> args = cutoff (cutoff2)
+  <em>lj/cut/coul/long</em> args = cutoff (cutoff2)
     cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <I>lj/cut/coul/msm</I> args = cutoff (cutoff2)
+  <em>lj/cut/coul/msm</em> args = cutoff (cutoff2)
     cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <I>lj/cut/tip4p/cut</I> args = otype htype btype atype qdist cutoff (cutoff2)
+  <em>lj/cut/tip4p/cut</em> args = otype htype btype atype qdist cutoff (cutoff2)
     otype,htype = atom types for TIP4P O and H
     btype,atype = bond and angle types for TIP4P waters
     qdist = distance from O atom to massless charge (distance units)
     cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <I>lj/cut/tip4p/long</I> args = otype htype btype atype qdist cutoff (cutoff2)
+  <em>lj/cut/tip4p/long</em> args = otype htype btype atype qdist cutoff (cutoff2)
     otype,htype = atom types for TIP4P O and H
     btype,atype = bond and angle types for TIP4P waters
     qdist = distance from O atom to massless charge (distance units)
     cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units) 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style lj/cut 2.5
+    cutoff2 = global cutoff for Coulombic (optional) (distance units)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut 2.5
 pair_coeff * * 1 1
-pair_coeff 1 1 1 1.1 2.8 
-</PRE>
-<PRE>pair_style lj/cut/coul/cut 10.0
+pair_coeff 1 1 1 1.1 2.8
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/coul/cut 10.0
 pair_style lj/cut/coul/cut 10.0 8.0
 pair_coeff * * 100.0 3.0
 pair_coeff 1 1 100.0 3.5 9.0
-pair_coeff 1 1 100.0 3.5 9.0 9.0 
-</PRE>
-<PRE>pair_style lj/cut/coul/debye 1.5 3.0
+pair_coeff 1 1 100.0 3.5 9.0 9.0
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/coul/debye 1.5 3.0
 pair_style lj/cut/coul/debye 1.5 2.5 5.0
 pair_coeff * * 1.0 1.0
 pair_coeff 1 1 1.0 1.5 2.5
-pair_coeff 1 1 1.0 1.5 2.5 5.0 
-</PRE>
-<PRE>pair_style lj/cut/coul/dsf 0.05 2.5 10.0
+pair_coeff 1 1 1.0 1.5 2.5 5.0
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/coul/dsf 0.05 2.5 10.0
 pair_coeff * * 1.0 1.0
-pair_coeff 1 1 1.0 1.0 2.5 
-</PRE>
-<PRE>pair_style lj/cut/coul/long 10.0
+pair_coeff 1 1 1.0 1.0 2.5
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/coul/long 10.0
 pair_style lj/cut/coul/long 10.0 8.0
 pair_coeff * * 100.0 3.0
-pair_coeff 1 1 100.0 3.5 9.0 
-</PRE>
-<PRE>pair_style lj/cut/coul/msm 10.0
+pair_coeff 1 1 100.0 3.5 9.0
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/coul/msm 10.0
 pair_style lj/cut/coul/msm 10.0 8.0
 pair_coeff * * 100.0 3.0
-pair_coeff 1 1 100.0 3.5 9.0 
-</PRE>
-<PRE>pair_style lj/cut/tip4p/cut 1 2 7 8 0.15 12.0
+pair_coeff 1 1 100.0 3.5 9.0
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/tip4p/cut 1 2 7 8 0.15 12.0
 pair_style lj/cut/tip4p/cut 1 2 7 8 0.15 12.0 10.0
 pair_coeff * * 100.0 3.0
-pair_coeff 1 1 100.0 3.5 9.0 
-</PRE>
-<PRE>pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0
+pair_coeff 1 1 100.0 3.5 9.0
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0
 pair_style lj/cut/tip4p/long 1 2 7 8 0.15 12.0 10.0
 pair_coeff * * 100.0 3.0
-pair_coeff 1 1 100.0 3.5 9.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>lj/cut</I> styles compute the standard 12/6 Lennard-Jones potential,
-given by
-</P>
-<CENTER><IMG SRC = "Eqs/pair_lj.jpg">
-</CENTER>
-<P>Rc is the cutoff.
-</P>
-<P>Style <I>lj/cut/coul/cut</I> adds a Coulombic pairwise interaction given by
-</P>
-<CENTER><IMG SRC = "Eqs/pair_coulomb.jpg">
-</CENTER>
-<P>where C is an energy-conversion constant, Qi and Qj are the charges on
+pair_coeff 1 1 100.0 3.5 9.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>lj/cut</em> styles compute the standard 12/6 Lennard-Jones potential,
+given by</p>
+<img alt="_images/pair_lj.jpg" class="align-center" src="_images/pair_lj.jpg" />
+<p>Rc is the cutoff.</p>
+<p>Style <em>lj/cut/coul/cut</em> adds a Coulombic pairwise interaction given by</p>
+<img alt="_images/pair_coulomb.jpg" class="align-center" src="_images/pair_coulomb.jpg" />
+<p>where C is an energy-conversion constant, Qi and Qj are the charges on
 the 2 atoms, and epsilon is the dielectric constant which can be set
-by the <A HREF = "dielectric.html">dielectric</A> command.  If one cutoff is
+by the <a class="reference internal" href="dielectric.html"><em>dielectric</em></a> command.  If one cutoff is
 specified in the pair_style command, it is used for both the LJ and
 Coulombic terms.  If two cutoffs are specified, they are used as
-cutoffs for the LJ and Coulombic terms respectively.
-</P>
-<P>Style <I>lj/cut/coul/debye</I> adds an additional exp() damping factor
-to the Coulombic term, given by
-</P>
-<CENTER><IMG SRC = "Eqs/pair_debye.jpg">
-</CENTER>
-<P>where kappa is the inverse of the Debye length.  This potential is
-another way to mimic the screening effect of a polar solvent.
-</P>
-<P>Style <I>lj/cut/coul/dsf</I> computes the Coulombic term via the damped 
-shifted force model described in <A HREF = "#Fennell">Fennell</A>, given by:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_coul_dsf.jpg">
-</CENTER>
-<P>where <I>alpha</I> is the damping parameter and erfc() is the complementary
+cutoffs for the LJ and Coulombic terms respectively.</p>
+<p>Style <em>lj/cut/coul/debye</em> adds an additional exp() damping factor
+to the Coulombic term, given by</p>
+<img alt="_images/pair_debye.jpg" class="align-center" src="_images/pair_debye.jpg" />
+<p>where kappa is the inverse of the Debye length.  This potential is
+another way to mimic the screening effect of a polar solvent.</p>
+<p>Style <em>lj/cut/coul/dsf</em> computes the Coulombic term via the damped
+shifted force model described in <a class="reference internal" href="#fennell"><span>Fennell</span></a>, given by:</p>
+<img alt="_images/pair_coul_dsf.jpg" class="align-center" src="_images/pair_coul_dsf.jpg" />
+<p>where <em>alpha</em> is the damping parameter and erfc() is the complementary
 error-function. This potential is essentially a short-range,
-spherically-truncated, charge-neutralized, shifted, pairwise <I>1/r</I>
+spherically-truncated, charge-neutralized, shifted, pairwise <em>1/r</em>
 summation.  The potential is based on Wolf summation, proposed as an
 alternative to Ewald summation for condensed phase systems where
 charge screening causes electrostatic interactions to become
@@ -201,157 +351,191 @@ effectively short-ranged. In order for the electrostatic sum to be
 absolutely convergent, charge neutralization within the cutoff radius
 is enforced by shifting the potential through placement of image
 charges on the cutoff sphere. Convergence can often be improved by
-setting <I>alpha</I> to a small non-zero value.
-</P>
-<P>Styles <I>lj/cut/coul/long</I> and <I>lj/cut/coul/msm</I> compute the same
-Coulombic interactions as style <I>lj/cut/coul/cut</I> except that an
+setting <em>alpha</em> to a small non-zero value.</p>
+<p>Styles <em>lj/cut/coul/long</em> and <em>lj/cut/coul/msm</em> compute the same
+Coulombic interactions as style <em>lj/cut/coul/cut</em> except that an
 additional damping factor is applied to the Coulombic term so it can
-be used in conjunction with the <A HREF = "kspace_style.html">kspace_style</A>
-command and its <I>ewald</I> or <I>pppm</I> option.  The Coulombic cutoff
+be used in conjunction with the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a>
+command and its <em>ewald</em> or <em>pppm</em> option.  The Coulombic cutoff
 specified for this style means that pairwise interactions within this
 distance are computed directly; interactions outside that distance are
-computed in reciprocal space.
-</P>
-<P>Styles <I>lj/cut/tip4p/cut</I> and <I>lj/cut/tip4p/long</I> implement the TIP4P
-water model of <A HREF = "#Jorgensen">(Jorgensen)</A>, which introduces a massless
+computed in reciprocal space.</p>
+<p>Styles <em>lj/cut/tip4p/cut</em> and <em>lj/cut/tip4p/long</em> implement the TIP4P
+water model of <a class="reference internal" href="#jorgensen"><span>(Jorgensen)</span></a>, which introduces a massless
 site located a short distance away from the oxygen atom along the
 bisector of the HOH angle.  The atomic types of the oxygen and
 hydrogen atoms, the bond and angle types for OH and HOH interactions,
 and the distance to the massless charge site are specified as
-pair_style arguments.  Style <I>lj/cut/tip4p/cut</I> uses a cutoff for
-Coulomb interactions; style <I>lj/cut/tip4p/long</I> is for use with a
-long-range Coulombic solver (Ewald or PPPM).
-</P>
-<P>IMPORTANT NOTE: For each TIP4P water molecule in your system, the atom
+pair_style arguments.  Style <em>lj/cut/tip4p/cut</em> uses a cutoff for
+Coulomb interactions; style <em>lj/cut/tip4p/long</em> is for use with a
+long-range Coulombic solver (Ewald or PPPM).</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">For each TIP4P water molecule in your system, the atom
 IDs for the O and 2 H atoms must be consecutive, with the O atom
-first.  This is to enable LAMMPS to "find" the 2 H atoms associated
+first.  This is to enable LAMMPS to &#8220;find&#8221; the 2 H atoms associated
 with each O atom.  For example, if the atom ID of an O atom in a TIP4P
-water molecule is 500, then its 2 H atoms must have IDs 501 and 502.
-</P>
-<P>See the <A HREF = "Section_howto.html#howto_8">howto section</A> for more
+water molecule is 500, then its 2 H atoms must have IDs 501 and 502.</p>
+</div>
+<p>See the <a class="reference internal" href="Section_howto.html#howto-8"><span>howto section</span></a> for more
 information on how to use the TIP4P pair styles and lists of
 parameters to set.  Note that the neighobr list cutoff for Coulomb
 interactions is effectively extended by a distance 2*qdist when using
 the TIP4P pair style, to account for the offset distance of the
 fictitious charges on O atoms in water molecules.  Thus it is
-typically best in an efficiency sense to use a LJ cutoff >= Coulomb
+typically best in an efficiency sense to use a LJ cutoff &gt;= Coulomb
 cutoff + 2*qdist, to shrink the size of the neighbor list.  This leads
 to slightly larger cost for the long-range calculation, so you can
-test the trade-off for your model.
-</P>
-<P>For all of the <I>lj/cut</I> pair styles, the following coefficients must
+test the trade-off for your model.</p>
+<p>For all of the <em>lj/cut</em> pair styles, the following coefficients must
 be defined for each pair of atoms types via the
-<A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples above, or in
-the data file or restart files read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands, or by mixing as
-described below:
-</P>
-<UL><LI>epsilon (energy units)
-<LI>sigma (distance units)
-<LI>cutoff1 (distance units)
-<LI>cutoff2 (distance units) 
-</UL>
-<P>Note that sigma is defined in the LJ formula as the zero-crossing
+<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples above, or in
+the data file or restart files read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands, or by mixing as
+described below:</p>
+<ul class="simple">
+<li>epsilon (energy units)</li>
+<li>sigma (distance units)</li>
+<li>cutoff1 (distance units)</li>
+<li>cutoff2 (distance units)</li>
+</ul>
+<p>Note that sigma is defined in the LJ formula as the zero-crossing
 distance for the potential, not as the energy minimum at 2^(1/6)
-sigma.
-</P>
-<P>The latter 2 coefficients are optional.  If not specified, the global
+sigma.</p>
+<p>The latter 2 coefficients are optional.  If not specified, the global
 LJ and Coulombic cutoffs specified in the pair_style command are used.
 If only one cutoff is specified, it is used as the cutoff for both LJ
 and Coulombic interactions for this type pair.  If both coefficients
 are specified, they are used as the LJ and Coulombic cutoffs for this
-type pair.  You cannot specify 2 cutoffs for style <I>lj/cut</I>, since it
-has no Coulombic terms.
-</P>
-<P>For <I>lj/cut/coul/long</I> and <I>lj/cut/coul/msm</I> and <I>lj/cut/tip4p/cut</I>
-and <I>lj/cut/tip4p/long</I> only the LJ cutoff can be specified since a
+type pair.  You cannot specify 2 cutoffs for style <em>lj/cut</em>, since it
+has no Coulombic terms.</p>
+<p>For <em>lj/cut/coul/long</em> and <em>lj/cut/coul/msm</em> and <em>lj/cut/tip4p/cut</em>
+and <em>lj/cut/tip4p/long</em> only the LJ cutoff can be specified since a
 Coulombic cutoff cannot be specified for an individual I,J type pair.
 All type pairs use the same global Coulombic cutoff specified in the
-pair_style command.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+pair_style command.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distance for all of the lj/cut pair styles can be mixed.
-The default mix value is <I>geometric</I>.  See the "pair_modify" command
-for details.
-</P>
-<P>All of the <I>lj/cut</I> pair styles support the
-<A HREF = "pair_modify.html">pair_modify</A> shift option for the energy of the
-Lennard-Jones portion of the pair interaction.
-</P>
-<P>The <I>lj/cut/coul/long</I> and <I>lj/cut/tip4p/long</I> pair styles support the
-<A HREF = "pair_modify.html">pair_modify</A> table option since they can tabulate
-the short-range portion of the long-range Coulombic interaction.
-</P>
-<P>All of the <I>lj/cut</I> pair styles support the
-<A HREF = "pair_modify.html">pair_modify</A> tail option for adding a long-range
+The default mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command
+for details.</p>
+<p>All of the <em>lj/cut</em> pair styles support the
+<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option for the energy of the
+Lennard-Jones portion of the pair interaction.</p>
+<p>The <em>lj/cut/coul/long</em> and <em>lj/cut/tip4p/long</em> pair styles support the
+<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option since they can tabulate
+the short-range portion of the long-range Coulombic interaction.</p>
+<p>All of the <em>lj/cut</em> pair styles support the
+<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> tail option for adding a long-range
 tail correction to the energy and pressure for the Lennard-Jones
-portion of the pair interaction.
-</P>
-<P>All of the <I>lj/cut</I> pair styles write their information to <A HREF = "restart.html">binary
-restart files</A>, so pair_style and pair_coeff commands do
-not need to be specified in an input script that reads a restart file.
-</P>
-<P>The <I>lj/cut</I> and <I>lj/cut/coul/long</I> pair styles support the use of the
-<I>inner</I>, <I>middle</I>, and <I>outer</I> keywords of the <A HREF = "run_style.html">run_style
-respa</A> command, meaning the pairwise forces can be
+portion of the pair interaction.</p>
+<p>All of the <em>lj/cut</em> pair styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do
+not need to be specified in an input script that reads a restart file.</p>
+<p>The <em>lj/cut</em> and <em>lj/cut/coul/long</em> pair styles support the use of the
+<em>inner</em>, <em>middle</em>, and <em>outer</em> keywords of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command, meaning the pairwise forces can be
 partitioned by distance at different levels of the rRESPA hierarchy.
-The other styles only support the <I>pair</I> keyword of run_style respa.
-See the <A HREF = "run_style.html">run_style</A> command for details.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>The <I>lj/cut/coul/long</I> and <I>lj/cut/tip4p/long</I> styles are part of the
-KSPACE package. The <I>lj/cut/tip4p/cut</I> style is part of the MOLECULE
+The other styles only support the <em>pair</em> keyword of run_style respa.
+See the <a class="reference internal" href="run_style.html"><em>run_style</em></a> command for details.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>The <em>lj/cut/coul/long</em> and <em>lj/cut/tip4p/long</em> styles are part of the
+KSPACE package. The <em>lj/cut/tip4p/cut</em> style is part of the MOLECULE
 package. These styles are only enabled if LAMMPS was built with those
-packages.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
+packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
 for more info.  Note that the KSPACE and MOLECULE packages are
-installed by default.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+installed by default.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="jorgensen"><strong>(Jorgensen)</strong> Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem
+Phys, 79, 926 (1983).</p>
+<p id="fennell"><strong>(Fennell)</strong> C. J. Fennell, J. D. Gezelter, J Chem Phys, 124,
+234104 (2006).</p>
+</div>
+</div>
 
-<A NAME = "Jorgensen"></A>
 
-<P><B>(Jorgensen)</B> Jorgensen, Chandrasekhar, Madura, Impey, Klein, J Chem
-Phys, 79, 926 (1983).
-</P>
-<A NAME = "Fennell"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Fennell)</B> C. J. Fennell, J. D. Gezelter, J Chem Phys, 124, 
-234104 (2006).
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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diff --git a/doc/pair_lj96.html b/doc/pair_lj96.html
index 768c8fc3fd..b4593938b6 100644
--- a/doc/pair_lj96.html
+++ b/doc/pair_lj96.html
@@ -1,116 +1,285 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>pair_style lj96/cut command 
-</H3>
-<H3>pair_style lj96/cut/cuda command 
-</H3>
-<H3>pair_style lj96/cut/gpu command 
-</H3>
-<H3>pair_style lj96/cut/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style lj96/cut cutoff 
-</PRE>
-<UL><LI>cutoff = global cutoff for lj96/cut interactions (distance units) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style lj96/cut 2.5
+      
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+            <a href="Section_commands.html#comm">Commands</a>
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+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-lj96-cut-command">
+<span id="index-0"></span><h1>pair_style lj96/cut command<a class="headerlink" href="#pair-style-lj96-cut-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj96-cut-cuda-command">
+<h1>pair_style lj96/cut/cuda command<a class="headerlink" href="#pair-style-lj96-cut-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj96-cut-gpu-command">
+<h1>pair_style lj96/cut/gpu command<a class="headerlink" href="#pair-style-lj96-cut-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj96-cut-omp-command">
+<h1>pair_style lj96/cut/omp command<a class="headerlink" href="#pair-style-lj96-cut-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj96/cut cutoff
+</pre></div>
+</div>
+<ul class="simple">
+<li>cutoff = global cutoff for lj96/cut interactions (distance units)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj96/cut 2.5
 pair_coeff * * 1.0 1.0 4.0
-pair_coeff 1 1 1.0 1.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>lj96/cut</I> style compute a 9/6 Lennard-Jones potential, instead
-of the standard 12/6 potential, given by
-</P>
-<CENTER><IMG SRC = "Eqs/pair_lj96.jpg">
-</CENTER>
-<P>Rc is the cutoff.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+pair_coeff 1 1 1.0 1.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>lj96/cut</em> style compute a 9/6 Lennard-Jones potential, instead
+of the standard 12/6 potential, given by</p>
+<img alt="_images/pair_lj96.jpg" class="align-center" src="_images/pair_lj96.jpg" />
+<p>Rc is the cutoff.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands, or by mixing as described below:
-</P>
-<UL><LI>epsilon (energy units)
-<LI>sigma (distance units)
-<LI>cutoff (distance units) 
-</UL>
-<P>The last coefficient is optional.  If not specified, the global LJ
-cutoff specified in the pair_style command is used.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands, or by mixing as described below:</p>
+<ul class="simple">
+<li>epsilon (energy units)</li>
+<li>sigma (distance units)</li>
+<li>cutoff (distance units)</li>
+</ul>
+<p>The last coefficient is optional.  If not specified, the global LJ
+cutoff specified in the pair_style command is used.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distance for all of the lj/cut pair styles can be mixed.
-The default mix value is <I>geometric</I>.  See the "pair_modify" command
-for details.
-</P>
-<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> shift
-option for the energy of the pair interaction.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
-for this pair style.
-</P>
-<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> tail
+The default mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command
+for details.</p>
+<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
+option for the energy of the pair interaction.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
+for this pair style.</p>
+<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> tail
 option for adding a long-range tail correction to the energy and
-pressure of the pair interaction.
-</P>
-<P>This pair style writes its information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-</P>
-<P>This pair style supports the use of the <I>inner</I>, <I>middle</I>, and <I>outer</I>
-keywords of the <A HREF = "run_style.html">run_style respa</A> command, meaning the
+pressure of the pair interaction.</p>
+<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.</p>
+<p>This pair style supports the use of the <em>inner</em>, <em>middle</em>, and <em>outer</em>
+keywords of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command, meaning the
 pairwise forces can be partitioned by distance at different levels of
-the rRESPA hierarchy.  See the <A HREF = "run_style.html">run_style</A> command for
-details.
-</P>
-<HR>
+the rRESPA hierarchy.  See the <a class="reference internal" href="run_style.html"><em>run_style</em></a> command for
+details.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
+           </div>
+          </div>
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+  
+
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\ No newline at end of file
diff --git a/doc/pair_lj_cubic.html b/doc/pair_lj_cubic.html
index 386a41988e..783d1ea9a8 100644
--- a/doc/pair_lj_cubic.html
+++ b/doc/pair_lj_cubic.html
@@ -1,137 +1,296 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>pair_style lj/cubic command 
-</H3>
-<H3>pair_style lj/cubic/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style lj/cubic 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style lj/cubic
-pair_coeff * * 1.0 0.8908987 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>lj/cubic</I> style computes a truncated LJ interaction potential whose
-energy and force are continuous everywhere. 
-Inside the inflection point the interaction is identical to the 
-standard 12/6 <A HREF = "pair_lj.html">Lennard-Jones</A> potential.
-The LJ function outside the inflection point is replaced 
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style lj/cubic command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-lj-cubic-command">
+<span id="index-0"></span><h1>pair_style lj/cubic command<a class="headerlink" href="#pair-style-lj-cubic-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cubic-omp-command">
+<h1>pair_style lj/cubic/omp command<a class="headerlink" href="#pair-style-lj-cubic-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cubic
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cubic
+pair_coeff * * 1.0 0.8908987
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>lj/cubic</em> style computes a truncated LJ interaction potential whose
+energy and force are continuous everywhere.
+Inside the inflection point the interaction is identical to the
+standard 12/6 <a class="reference internal" href="pair_lj.html"><em>Lennard-Jones</em></a> potential.
+The LJ function outside the inflection point is replaced
 with a cubic function of distance. The energy, force, and second
-derivative are continuous at the inflection point. 
+derivative are continuous at the inflection point.
 The cubic coefficient A3 is chosen so
-that both energy and force go to zero at the cutoff distance. 
-Outside the cutoff distance the energy and force are zero.
-</P>
-<CENTER><IMG SRC = "Eqs/pair_lj_cubic.jpg">
-</CENTER>
-<P>The location of the inflection point rs is defined
-by the LJ diameter, rs/sigma = (26/7)^1/6. The cutoff distance 
-is defined by rc/rs = 67/48 or rc/sigma = 1.737.... 
-The analytic expression for the 
-the cubic coefficient 
+that both energy and force go to zero at the cutoff distance.
+Outside the cutoff distance the energy and force are zero.</p>
+<img alt="_images/pair_lj_cubic.jpg" class="align-center" src="_images/pair_lj_cubic.jpg" />
+<p>The location of the inflection point rs is defined
+by the LJ diameter, rs/sigma = (26/7)^1/6. The cutoff distance
+is defined by rc/rs = 67/48 or rc/sigma = 1.737....
+The analytic expression for the
+the cubic coefficient
 A3*rmin^3/epsilon = 27.93... is given in the paper by
-Holian and Ravelo <A HREF = "#Holian">(Holian)</A>.
-</P>
-<P>This potential is commonly used to study the shock mechanics
-of FCC solids, as in Ravelo et al. <A HREF = "#Ravelo">(Ravelo)</A>.
-</P>
-<P>The following coefficients must be defined for each pair of atom
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the example
+Holian and Ravelo <a class="reference internal" href="#holian"><span>(Holian)</span></a>.</p>
+<p>This potential is commonly used to study the shock mechanics
+of FCC solids, as in Ravelo et al. <a class="reference internal" href="#ravelo"><span>(Ravelo)</span></a>.</p>
+<p>The following coefficients must be defined for each pair of atom
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the example
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands, or by mixing as described below:
-</P>
-<UL><LI>epsilon (energy units)
-<LI>sigma (distance units) 
-</UL>
-<P>Note that sigma is defined in the LJ formula as the zero-crossing
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands, or by mixing as described below:</p>
+<ul class="simple">
+<li>epsilon (energy units)</li>
+<li>sigma (distance units)</li>
+</ul>
+<p>Note that sigma is defined in the LJ formula as the zero-crossing
 distance for the potential, not as the energy minimum, which
 is located at rmin = 2^(1/6)*sigma. In the above example, sigma = 0.8908987,
-so rmin = 1.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+so rmin = 1.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distance for all of the lj/cut pair styles can be mixed.
-The default mix value is <I>geometric</I>.  See the "pair_modify" command
-for details.
-</P>
-<P>The lj/cubic pair style does not support the
-<A HREF = "pair_modify.html">pair_modify</A> shift option, 
+The default mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command
+for details.</p>
+<p>The lj/cubic pair style does not support the
+<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option,
 since pair interaction is already smoothed to 0.0 at the
-cutoff.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
-for this pair style.
-</P>
-<P>The lj/cubic pair style does not support the
-<A HREF = "pair_modify.html">pair_modify</A> tail option for adding long-range tail
+cutoff.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
+for this pair style.</p>
+<p>The lj/cubic pair style does not support the
+<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> tail option for adding long-range tail
 corrections to energy and pressure, since there are no corrections for
-a potential that goes to 0.0 at the cutoff.
-</P>
-<P>The lj/cubic pair style writes its information to <A HREF = "restart.html">binary
-restart files</A>, so pair_style and pair_coeff commands do
-not need to be specified in an input script that reads a restart file.
-</P>
-<P>The lj/cubic pair style can only be used via the <I>pair</I>
-keyword of the <A HREF = "run_style.html">run_style respa</A> command.  It does not
-support the <I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
-
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
-
-<A NAME = "Holian"></A>
-
-<A NAME = "Ravelo"></A><B>(Holian)</B> Holian and Ravelo, Phys Rev B, 51, 11275 (1995).
+a potential that goes to 0.0 at the cutoff.</p>
+<p>The lj/cubic pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do
+not need to be specified in an input script that reads a restart file.</p>
+<p>The lj/cubic pair style can only be used via the <em>pair</em>
+keyword of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not
+support the <em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="ravelo"><span id="holian"></span><strong>(Holian)</strong> Holian and Ravelo, Phys Rev B, 51, 11275 (1995).</p>
+<p><strong>(Ravelo)</strong> Ravelo, Holian, Germann and Lomdahl, Phys Rev B, 70, 014103 (2004).</p>
+</div>
+</div>
 
 
-<P><B>(Ravelo)</B> Ravelo, Holian, Germann and Lomdahl, Phys Rev B, 70, 014103 (2004).
-</P>
-</HTML>
+           </div>
+          </div>
+          <footer>
+  
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+    <p>
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\ No newline at end of file
diff --git a/doc/pair_lj_expand.html b/doc/pair_lj_expand.html
index 4dc314a37e..687f57ad10 100644
--- a/doc/pair_lj_expand.html
+++ b/doc/pair_lj_expand.html
@@ -1,120 +1,289 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>pair_style lj/expand command 
-</H3>
-<H3>pair_style lj/expand/cuda command 
-</H3>
-<H3>pair_style lj/expand/gpu command 
-</H3>
-<H3>pair_style lj/expand/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style lj/expand cutoff 
-</PRE>
-<UL><LI>cutoff = global cutoff for lj/expand interactions (distance units) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style lj/expand 2.5
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style lj/expand command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-lj-expand-command">
+<span id="index-0"></span><h1>pair_style lj/expand command<a class="headerlink" href="#pair-style-lj-expand-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-expand-cuda-command">
+<h1>pair_style lj/expand/cuda command<a class="headerlink" href="#pair-style-lj-expand-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-expand-gpu-command">
+<h1>pair_style lj/expand/gpu command<a class="headerlink" href="#pair-style-lj-expand-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-expand-omp-command">
+<h1>pair_style lj/expand/omp command<a class="headerlink" href="#pair-style-lj-expand-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/expand cutoff
+</pre></div>
+</div>
+<ul class="simple">
+<li>cutoff = global cutoff for lj/expand interactions (distance units)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/expand 2.5
 pair_coeff * * 1.0 1.0 0.5
-pair_coeff 1 1 1.0 1.0 -0.2 2.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>lj/expand</I> computes a LJ interaction with a distance shifted by
+pair_coeff 1 1 1.0 1.0 -0.2 2.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>lj/expand</em> computes a LJ interaction with a distance shifted by
 delta which can be useful when particles are of different sizes, since
 it is different that using different sigma values in a standard LJ
-formula:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_lj_expand.jpg">
-</CENTER>
-<P>Rc is the cutoff which does not include the delta distance.  I.e. the
-actual force cutoff is the sum of cutoff + delta.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+formula:</p>
+<img alt="_images/pair_lj_expand.jpg" class="align-center" src="_images/pair_lj_expand.jpg" />
+<p>Rc is the cutoff which does not include the delta distance.  I.e. the
+actual force cutoff is the sum of cutoff + delta.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands, or by mixing as described below:
-</P>
-<UL><LI>epsilon (energy units)
-<LI>sigma (distance units)
-<LI>delta (distance units)
-<LI>cutoff (distance units) 
-</UL>
-<P>The delta values can be positive or negative.  The last coefficient is
-optional.  If not specified, the global LJ cutoff is used.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands, or by mixing as described below:</p>
+<ul class="simple">
+<li>epsilon (energy units)</li>
+<li>sigma (distance units)</li>
+<li>delta (distance units)</li>
+<li>cutoff (distance units)</li>
+</ul>
+<p>The delta values can be positive or negative.  The last coefficient is
+optional.  If not specified, the global LJ cutoff is used.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the epsilon, sigma, and shift
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the epsilon, sigma, and shift
 coefficients and cutoff distance for this pair style can be mixed.
-Shift is always mixed via an <I>arithmetic</I> rule.  The other
+Shift is always mixed via an <em>arithmetic</em> rule.  The other
 coefficients are mixed according to the pair_modify mix value.  The
-default mix value is <I>geometric</I>.  See the "pair_modify" command for
-details.
-</P>
-<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> shift
-option for the energy of the pair interaction.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
-for this pair style.
-</P>
-<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> tail
+default mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command for
+details.</p>
+<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
+option for the energy of the pair interaction.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
+for this pair style.</p>
+<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> tail
 option for adding a long-range tail correction to the energy and
-pressure of the pair interaction.
-</P>
-<P>This pair style writes its information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
+pressure of the pair interaction.</p>
+<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
+           </div>
+          </div>
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+
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+
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+        var DOCUMENTATION_OPTIONS = {
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-
-
-<HR>
-
-<H3>pair_style lj/long/coul/long command 
-</H3>
-<H3>pair_style lj/long/coul/long/omp command 
-</H3>
-<H3>pair_style lj/long/coul/long/opt command 
-</H3>
-<H3>pair_style lj/long/tip4p/long command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style style args 
-</PRE>
-<UL><LI>style = <I>lj/long/coul/long</I> or <I>lj/long/tip4p/long</I>
-<LI>args = list of arguments for a particular style 
-</UL>
-<PRE>  <I>lj/long/coul/long</I> args = flag_lj flag_coul cutoff (cutoff2)
-    flag_lj = <I>long</I> or <I>cut</I> or <I>off</I>
-      <I>long</I> = use Kspace long-range summation for dispersion 1/r^6 term
-      <I>cut</I> = use a cutoff on dispersion 1/r^6 term
-      <I>off</I> = omit disperion 1/r^6 term entirely
-    flag_coul = <I>long</I> or <I>off</I>
-      <I>long</I> = use Kspace long-range summation for Coulombic 1/r term
-      <I>off</I> = omit Coulombic term
+      
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+            <a href="Section_commands.html#comm">Commands</a>
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+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-lj-long-coul-long-command">
+<span id="index-0"></span><h1>pair_style lj/long/coul/long command<a class="headerlink" href="#pair-style-lj-long-coul-long-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-long-coul-long-omp-command">
+<h1>pair_style lj/long/coul/long/omp command<a class="headerlink" href="#pair-style-lj-long-coul-long-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-long-coul-long-opt-command">
+<h1>pair_style lj/long/coul/long/opt command<a class="headerlink" href="#pair-style-lj-long-coul-long-opt-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-long-tip4p-long-command">
+<h1>pair_style lj/long/tip4p/long command<a class="headerlink" href="#pair-style-lj-long-tip4p-long-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style style args
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>lj/long/coul/long</em> or <em>lj/long/tip4p/long</em></li>
+<li>args = list of arguments for a particular style</li>
+</ul>
+<pre class="literal-block">
+<em>lj/long/coul/long</em> args = flag_lj flag_coul cutoff (cutoff2)
+    flag_lj = <em>long</em> or <em>cut</em> or <em>off</em>
+      <em>long</em> = use Kspace long-range summation for dispersion 1/r^6 term
+      <em>cut</em> = use a cutoff on dispersion 1/r^6 term
+      <em>off</em> = omit disperion 1/r^6 term entirely
+    flag_coul = <em>long</em> or <em>off</em>
+      <em>long</em> = use Kspace long-range summation for Coulombic 1/r term
+      <em>off</em> = omit Coulombic term
     cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <I>lj/long/tip4p/long</I> args = flag_lj flag_coul otype htype btype atype qdist cutoff (cutoff2)
-    flag_lj = <I>long</I> or <I>cut</I>
-      <I>long</I> = use Kspace long-range summation for dispersion 1/r^6 term
-      <I>cut</I> = use a cutoff
-    flag_coul = <I>long</I> or <I>off</I>
-      <I>long</I> = use Kspace long-range summation for Coulombic 1/r term
-      <I>off</I> = omit Coulombic term
+  <em>lj/long/tip4p/long</em> args = flag_lj flag_coul otype htype btype atype qdist cutoff (cutoff2)
+    flag_lj = <em>long</em> or <em>cut</em>
+      <em>long</em> = use Kspace long-range summation for dispersion 1/r^6 term
+      <em>cut</em> = use a cutoff
+    flag_coul = <em>long</em> or <em>off</em>
+      <em>long</em> = use Kspace long-range summation for Coulombic 1/r term
+      <em>off</em> = omit Coulombic term
     otype,htype = atom types for TIP4P O and H
     btype,atype = bond and angle types for TIP4P waters
     qdist = distance from O atom to massless charge (distance units)
     cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units) 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style lj/long/coul/long cut off 2.5
+    cutoff2 = global cutoff for Coulombic (optional) (distance units)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/long/coul/long cut off 2.5
 pair_style lj/long/coul/long cut long 2.5 4.0
 pair_style lj/long/coul/long long long 2.5 4.0
 pair_coeff * * 1 1
-pair_coeff 1 1 1 3 4 
-</PRE>
-<PRE>pair_style lj/long/tip4p/long long long 1 2 7 8 0.15 12.0
+pair_coeff 1 1 1 3 4
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/long/tip4p/long long long 1 2 7 8 0.15 12.0
 pair_style lj/long/tip4p/long long long 1 2 7 8 0.15 12.0 10.0
 pair_coeff * * 100.0 3.0
-pair_coeff 1 1 100.0 3.5 9.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>lj/long/coul/long</I> computes the standard 12/6 Lennard-Jones and
-Coulombic potentials, given by
-</P>
-<CENTER><IMG SRC = "Eqs/pair_lj.jpg">
-</CENTER>
-<CENTER><IMG SRC = "Eqs/pair_coulomb.jpg">
-</CENTER>
-<P>where C is an energy-conversion constant, Qi and Qj are the charges on
+pair_coeff 1 1 100.0 3.5 9.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>lj/long/coul/long</em> computes the standard 12/6 Lennard-Jones and
+Coulombic potentials, given by</p>
+<img alt="_images/pair_lj.jpg" class="align-center" src="_images/pair_lj.jpg" />
+<img alt="_images/pair_coulomb.jpg" class="align-center" src="_images/pair_coulomb.jpg" />
+<p>where C is an energy-conversion constant, Qi and Qj are the charges on
 the 2 atoms, epsilon is the dielectric constant which can be set by
-the <A HREF = "dielectric.html">dielectric</A> command, and Rc is the cutoff.  If
+the <a class="reference internal" href="dielectric.html"><em>dielectric</em></a> command, and Rc is the cutoff.  If
 one cutoff is specified in the pair_style command, it is used for both
 the LJ and Coulombic terms.  If two cutoffs are specified, they are
-used as cutoffs for the LJ and Coulombic terms respectively.
-</P>
-<P>The purpose of this pair style is to capture long-range interactions
+used as cutoffs for the LJ and Coulombic terms respectively.</p>
+<p>The purpose of this pair style is to capture long-range interactions
 resulting from both attractive 1/r^6 Lennard-Jones and Coulombic 1/r
-interactions.  This is done by use of the <I>flag_lj</I> and <I>flag_coul</I>
-settings.  The <A HREF = "#Veld">In 't Veld</A> paper has more details on when it is
+interactions.  This is done by use of the <em>flag_lj</em> and <em>flag_coul</em>
+settings.  The <a class="reference internal" href="#veld"><span>In &#8216;t Veld</span></a> paper has more details on when it is
 appropriate to include long-range 1/r^6 interactions, using this
-potential.
-</P>
-<P>Style <I>lj/long/tip4p/long</I> implements the TIP4P water model of
-<A HREF = "#Jorgensen">(Jorgensen)</A>, which introduces a massless site located a
+potential.</p>
+<p>Style <em>lj/long/tip4p/long</em> implements the TIP4P water model of
+<a class="reference internal" href="pair_lj.html#jorgensen"><span>(Jorgensen)</span></a>, which introduces a massless site located a
 short distance away from the oxygen atom along the bisector of the HOH
 angle.  The atomic types of the oxygen and hydrogen atoms, the bond
 and angle types for OH and HOH interactions, and the distance to the
-massless charge site are specified as pair_style arguments.
-</P>
-<P>IMPORTANT NOTE: For each TIP4P water molecule in your system, the atom
+massless charge site are specified as pair_style arguments.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">For each TIP4P water molecule in your system, the atom
 IDs for the O and 2 H atoms must be consecutive, with the O atom
-first.  This is to enable LAMMPS to "find" the 2 H atoms associated
+first.  This is to enable LAMMPS to &#8220;find&#8221; the 2 H atoms associated
 with each O atom.  For example, if the atom ID of an O atom in a TIP4P
-water molecule is 500, then its 2 H atoms must have IDs 501 and 502.
-</P>
-<P>See the <A HREF = "Section_howto.html#howto_8">howto section</A> for more
+water molecule is 500, then its 2 H atoms must have IDs 501 and 502.</p>
+</div>
+<p>See the <a class="reference internal" href="Section_howto.html#howto-8"><span>howto section</span></a> for more
 information on how to use the TIP4P pair style.  Note that the
 neighobr list cutoff for Coulomb interactions is effectively extended
 by a distance 2*qdist when using the TIP4P pair style, to account for
 the offset distance of the fictitious charges on O atoms in water
 molecules.  Thus it is typically best in an efficiency sense to use a
-LJ cutoff >= Coulomb cutoff + 2*qdist, to shrink the size of the
+LJ cutoff &gt;= Coulomb cutoff + 2*qdist, to shrink the size of the
 neighbor list.  This leads to slightly larger cost for the long-range
-calculation, so you can test the trade-off for your model.
-</P>
-<P>If <I>flag_lj</I> is set to <I>long</I>, no cutoff is used on the LJ 1/r^6
+calculation, so you can test the trade-off for your model.</p>
+<p>If <em>flag_lj</em> is set to <em>long</em>, no cutoff is used on the LJ 1/r^6
 dispersion term.  The long-range portion can be calculated by using
-the <A HREF = "kspace_style.html">kspace_style ewald/disp or pppm/disp</A> commands.
+the <a class="reference internal" href="kspace_style.html"><em>kspace_style ewald/disp or pppm/disp</em></a> commands.
 The specified LJ cutoff then determines which portion of the LJ
 interactions are computed directly by the pair potential versus which
 part is computed in reciprocal space via the Kspace style.  If
-<I>flag_lj</I> is set to <I>cut</I>, the LJ interactions are simply cutoff, as
-with <A HREF = "pair_lj.html">pair_style lj/cut</A>.
-</P>
-<P>If <I>flag_coul</I> is set to <I>long</I>, no cutoff is used on the Coulombic
+<em>flag_lj</em> is set to <em>cut</em>, the LJ interactions are simply cutoff, as
+with <a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut</em></a>.</p>
+<p>If <em>flag_coul</em> is set to <em>long</em>, no cutoff is used on the Coulombic
 interactions.  The long-range portion can calculated by using any of
-several <A HREF = "kspace_style.html">kspace_style</A> command options such as
-<I>pppm</I> or <I>ewald</I>.  Note that if <I>flag_lj</I> is also set to long, then
-the <I>ewald/disp</I> or <I>pppm/disp</I> Kspace style needs to be used to
+several <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command options such as
+<em>pppm</em> or <em>ewald</em>.  Note that if <em>flag_lj</em> is also set to long, then
+the <em>ewald/disp</em> or <em>pppm/disp</em> Kspace style needs to be used to
 perform the long-range calculations for both the LJ and Coulombic
-interactions.  If <I>flag_coul</I> is set to <I>off</I>, Coulombic interactions
-are not computed.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+interactions.  If <em>flag_coul</em> is set to <em>off</em>, Coulombic interactions
+are not computed.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands, or by mixing as described below:
-</P>
-<UL><LI>epsilon (energy units)
-<LI>sigma (distance units)
-<LI>cutoff1 (distance units)
-<LI>cutoff2 (distance units) 
-</UL>
-<P>Note that sigma is defined in the LJ formula as the zero-crossing
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands, or by mixing as described below:</p>
+<ul class="simple">
+<li>epsilon (energy units)</li>
+<li>sigma (distance units)</li>
+<li>cutoff1 (distance units)</li>
+<li>cutoff2 (distance units)</li>
+</ul>
+<p>Note that sigma is defined in the LJ formula as the zero-crossing
 distance for the potential, not as the energy minimum at 2^(1/6)
-sigma.
-</P>
-<P>The latter 2 coefficients are optional.  If not specified, the global
+sigma.</p>
+<p>The latter 2 coefficients are optional.  If not specified, the global
 LJ and Coulombic cutoffs specified in the pair_style command are used.
 If only one cutoff is specified, it is used as the cutoff for both LJ
 and Coulombic interactions for this type pair.  If both coefficients
 are specified, they are used as the LJ and Coulombic cutoffs for this
-type pair.
-</P>
-<P>Note that if you are using <I>flag_lj</I> set to <I>long</I>, you
+type pair.</p>
+<p>Note that if you are using <em>flag_lj</em> set to <em>long</em>, you
 cannot specify a LJ cutoff for an atom type pair, since only one
-global LJ cutoff is allowed.  Similarly, if you are using <I>flag_coul</I>
-set to <I>long</I>, you cannot specify a Coulombic cutoff for an atom type
-pair, since only one global Coulombic cutoff is allowed.
-</P>
-<P>For <I>lj/long/tip4p/long</I> only the LJ cutoff can be specified
+global LJ cutoff is allowed.  Similarly, if you are using <em>flag_coul</em>
+set to <em>long</em>, you cannot specify a Coulombic cutoff for an atom type
+pair, since only one global Coulombic cutoff is allowed.</p>
+<p>For <em>lj/long/tip4p/long</em> only the LJ cutoff can be specified
 since a Coulombic cutoff cannot be specified for an individual I,J
 type pair.  All type pairs use the same global Coulombic cutoff
-specified in the pair_style command.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+specified in the pair_style command.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distance for all of the lj/long pair styles can be mixed.
-The default mix value is <I>geometric</I>.  See the "pair_modify" command
-for details.
-</P>
-<P>These pair styles support the <A HREF = "pair_modify.html">pair_modify</A> shift
+The default mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command
+for details.</p>
+<p>These pair styles support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
 option for the energy of the Lennard-Jones portion of the pair
-interaction, assuming <I>flag_lj</I> is <I>cut</I>.
-</P>
-<P>These pair styles support the <A HREF = "pair_modify.html">pair_modify</A> table and
+interaction, assuming <em>flag_lj</em> is <em>cut</em>.</p>
+<p>These pair styles support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table and
 table/disp options since they can tabulate the short-range portion of
-the long-range Coulombic and dispersion interactions.
-</P>
-<P>Thes pair styles do not support the <A HREF = "pair_modify.html">pair_modify</A>
+the long-range Coulombic and dispersion interactions.</p>
+<p>Thes pair styles do not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 tail option for adding a long-range tail correction to the
-Lennard-Jones portion of the energy and pressure.
-</P>
-<P>These pair styles write their information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-</P>
-<P>The pair lj/long/coul/long styles support the use of the <I>inner</I>,
-<I>middle</I>, and <I>outer</I> keywords of the <A HREF = "run_style.html">run_style respa</A>
+Lennard-Jones portion of the energy and pressure.</p>
+<p>These pair styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.</p>
+<p>The pair lj/long/coul/long styles support the use of the <em>inner</em>,
+<em>middle</em>, and <em>outer</em> keywords of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a>
 command, meaning the pairwise forces can be partitioned by distance at
 different levels of the rRESPA hierarchy.  See the
-<A HREF = "run_style.html">run_style</A> command for details.
-</P>
-<HR>
+<a class="reference internal" href="run_style.html"><em>run_style</em></a> command for details.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>These styles are part of the KSPACE package.  They are only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.  Note that
+the KSPACE package is installed by default.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="veld"><strong>(In &#8216;t Veld)</strong> In &#8216;t Veld, Ismail, Grest, J Chem Phys (accepted) (2007).</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>These styles are part of the KSPACE package.  They are only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.  Note that
-the KSPACE package is installed by default.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
 
-<A NAME = "Veld"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(In 't Veld)</B> In 't Veld, Ismail, Grest, J Chem Phys (accepted) (2007).
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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\ No newline at end of file
diff --git a/doc/pair_lj_sf.html b/doc/pair_lj_sf.html
index 582c4604e8..8fdc8328a5 100644
--- a/doc/pair_lj_sf.html
+++ b/doc/pair_lj_sf.html
@@ -1,121 +1,281 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>pair_style lj/sf command 
-</H3>
-<H3>pair_style lj/sf/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style lj/sf cutoff 
-</PRE>
-<UL><LI>cutoff = global cutoff for Lennard-Jones interactions (distance units) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style lj/sf 2.5
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+  <ul class="wy-breadcrumbs">
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+      
+    <li>pair_style lj/sf command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-lj-sf-command">
+<span id="index-0"></span><h1>pair_style lj/sf command<a class="headerlink" href="#pair-style-lj-sf-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-sf-omp-command">
+<h1>pair_style lj/sf/omp command<a class="headerlink" href="#pair-style-lj-sf-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/sf cutoff
+</pre></div>
+</div>
+<ul class="simple">
+<li>cutoff = global cutoff for Lennard-Jones interactions (distance units)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/sf 2.5
 pair_coeff * * 1.0 1.0
-pair_coeff 1 1 1.0 1.0 3.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>lj/sf</I> computes a truncated and force-shifted LJ interaction
+pair_coeff 1 1 1.0 1.0 3.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>lj/sf</em> computes a truncated and force-shifted LJ interaction
 (Shifted Force Lennard-Jones), so that both the potential and the
-force go continuously to zero at the cutoff <A HREF = "#Toxvaerd">(Toxvaerd)</A>:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_lj_sf.jpg">
-</CENTER>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+force go continuously to zero at the cutoff <a class="reference internal" href="#toxvaerd"><span>(Toxvaerd)</span></a>:</p>
+<img alt="_images/pair_lj_sf.jpg" class="align-center" src="_images/pair_lj_sf.jpg" />
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands, or by mixing as described below:
-</P>
-<UL><LI>epsilon (energy units)
-<LI>sigma (distance units)
-<LI>cutoff (distance units) 
-</UL>
-<P>The last coefficient is optional. If not specified, the global
-LJ cutoff specified in the pair_style command is used.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands, or by mixing as described below:</p>
+<ul class="simple">
+<li>epsilon (energy units)</li>
+<li>sigma (distance units)</li>
+<li>cutoff (distance units)</li>
+</ul>
+<p>The last coefficient is optional. If not specified, the global
+LJ cutoff specified in the pair_style command is used.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the epsilon and sigma
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the epsilon and sigma
 coefficients and cutoff distance for this pair style can be mixed.
 Rin is a cutoff value and is mixed like the cutoff. The
-default mix value is <I>geometric</I>.  See the "pair_modify" command for
-details.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> shift option is not relevant for
-this pair style, since the pair interaction goes to 0.0 at the cutoff.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
-for this pair style.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+default mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command for
+details.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option is not relevant for
+this pair style, since the pair interaction goes to 0.0 at the cutoff.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
+for this pair style.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 tail option for adding long-range tail corrections to energy and
 pressure, since the energy of the pair interaction is smoothed to 0.0
-at the cutoff.
-</P>
-<P>This pair style writes its information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
+at the cutoff.</p>
+<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This pair style is part of the USER-MISC package.  It is only enabled
+if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="toxvaerd"><strong>(Toxvaerd)</strong> Toxvaerd, Dyre, J Chem Phys, 134, 081102 (2011).</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This pair style is part of the USER-MISC package.  It is only enabled
-if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
 
-<A NAME = "Toxvaerd"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Toxvaerd)</B> Toxvaerd, Dyre, J Chem Phys, 134, 081102 (2011).
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
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+            HAS_SOURCE:  true
+        };
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diff --git a/doc/pair_lj_smooth.html b/doc/pair_lj_smooth.html
index f5d381fe3f..0e4d18b6e3 100644
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+++ b/doc/pair_lj_smooth.html
@@ -1,130 +1,298 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>pair_style lj/smooth command 
-</H3>
-<H3>pair_style lj/smooth/cuda command 
-</H3>
-<H3>pair_style lj/smooth/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style lj/smooth Rin Rc 
-</PRE>
-<UL><LI>Rin = inner cutoff beyond which force smoothing will be applied (distance units)
-<LI>Rc = outer cutoff for lj/smooth interactions (distance units) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style lj/smooth 8.0 10.0
+      
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+            <a href="Section_commands.html#comm">Commands</a>
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+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-lj-smooth-command">
+<span id="index-0"></span><h1>pair_style lj/smooth command<a class="headerlink" href="#pair-style-lj-smooth-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-smooth-cuda-command">
+<h1>pair_style lj/smooth/cuda command<a class="headerlink" href="#pair-style-lj-smooth-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-smooth-omp-command">
+<h1>pair_style lj/smooth/omp command<a class="headerlink" href="#pair-style-lj-smooth-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/smooth Rin Rc
+</pre></div>
+</div>
+<ul class="simple">
+<li>Rin = inner cutoff beyond which force smoothing will be applied (distance units)</li>
+<li>Rc = outer cutoff for lj/smooth interactions (distance units)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/smooth 8.0 10.0
 pair_coeff * * 10.0 1.5
-pair_coeff 1 1 20.0 1.3 7.0 9.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>lj/smooth</I> computes a LJ interaction with a force smoothing
-applied between the inner and outer cutoff.
-</P>
-<CENTER><IMG SRC = "Eqs/pair_lj_smooth.jpg">
-</CENTER>
-<P>The polynomial coefficients C1, C2, C3, C4 are computed by LAMMPS to
+pair_coeff 1 1 20.0 1.3 7.0 9.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>lj/smooth</em> computes a LJ interaction with a force smoothing
+applied between the inner and outer cutoff.</p>
+<img alt="_images/pair_lj_smooth.jpg" class="align-center" src="_images/pair_lj_smooth.jpg" />
+<p>The polynomial coefficients C1, C2, C3, C4 are computed by LAMMPS to
 cause the force to vary smoothly from the inner cutoff Rin to the
-outer cutoff Rc. 
-</P>
-<P>At the inner cutoff the force and its 1st derivative
+outer cutoff Rc.</p>
+<p>At the inner cutoff the force and its 1st derivative
 will match the unsmoothed LJ formula.  At the outer cutoff the force
-and its 1st derivative will be 0.0.  The inner cutoff cannot be 0.0.
-</P>
-<P>IMPORTANT NOTE: this force smoothing causes the energy to be
+and its 1st derivative will be 0.0.  The inner cutoff cannot be 0.0.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">this force smoothing causes the energy to be
 discontinuous both in its values and 1st derivative.  This can lead to
 poor energy conservation and may require the use of a thermostat.
 Plot the energy and force resulting from this formula via the
-<A HREF = "pair_write.html">pair_write</A> command to see the effect.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+<a class="reference internal" href="pair_write.html"><em>pair_write</em></a> command to see the effect.</p>
+</div>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands, or by mixing as described below:
-</P>
-<UL><LI>epsilon (energy units)
-<LI>sigma (distance units)
-<LI>innner (distance units)
-<LI>outer (distance units) 
-</UL>
-<P>The last 2 coefficients are optional inner and outer cutoffs.  If not
-specified, the global values for Rin and Rc are used.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands, or by mixing as described below:</p>
+<ul class="simple">
+<li>epsilon (energy units)</li>
+<li>sigma (distance units)</li>
+<li>innner (distance units)</li>
+<li>outer (distance units)</li>
+</ul>
+<p>The last 2 coefficients are optional inner and outer cutoffs.  If not
+specified, the global values for Rin and Rc are used.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the epsilon, sigma, Rin
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the epsilon, sigma, Rin
 coefficients and the cutoff distance for this pair style can be mixed.
 Rin is a cutoff value and is mixed like the cutoff.  The other
 coefficients are mixed according to the pair_modify mix option.  The
-default mix value is <I>geometric</I>.  See the "pair_modify" command for
-details.
-</P>
-<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> shift
-option for the energy of the pair interaction.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
-for this pair style.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+default mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command for
+details.</p>
+<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
+option for the energy of the pair interaction.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
+for this pair style.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 tail option for adding long-range tail corrections to energy and
 pressure, since the energy of the pair interaction is smoothed to 0.0
-at the cutoff.
-</P>
-<P>This pair style writes its information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
+at the cutoff.</p>
+<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_lj_smooth_linear.html"><em>pair lj/smooth/linear</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_lj_smooth_linear.html">pair
-lj/smooth/linear</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
+           </div>
+          </div>
+          <footer>
+  
+
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+
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diff --git a/doc/pair_lj_smooth_linear.html b/doc/pair_lj_smooth_linear.html
index 43f35bbba1..7ce8a5e9db 100644
--- a/doc/pair_lj_smooth_linear.html
+++ b/doc/pair_lj_smooth_linear.html
@@ -1,111 +1,278 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>pair_style lj/smooth/linear command 
-</H3>
-<H3>pair_style lj/smooth/linear/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style lj/smooth/linear Rc 
-</PRE>
-<UL><LI>Rc = cutoff for lj/smooth/linear interactions (distance units) 
-</UL>
-<P><B>Examples:</B> 
-</P>
-<PRE>pair_style lj/smooth/linear 5.456108274435118
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
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+      
+    <li>pair_style lj/smooth/linear command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-lj-smooth-linear-command">
+<span id="index-0"></span><h1>pair_style lj/smooth/linear command<a class="headerlink" href="#pair-style-lj-smooth-linear-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-smooth-linear-omp-command">
+<h1>pair_style lj/smooth/linear/omp command<a class="headerlink" href="#pair-style-lj-smooth-linear-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/smooth/linear Rc
+</pre></div>
+</div>
+<ul class="simple">
+<li>Rc = cutoff for lj/smooth/linear interactions (distance units)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/smooth/linear 5.456108274435118
 pair_coeff * * 0.7242785984051078 2.598146797350056
-pair_coeff 1 1 20.0 1.3 9.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>lj/smooth/linear</I> computes a LJ interaction that combines the
+pair_coeff 1 1 20.0 1.3 9.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>lj/smooth/linear</em> computes a LJ interaction that combines the
 standard 12/6 Lennard-Jones function and subtracts a linear term that
-includes the cutoff distance Rc, as in this formula:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_lj_smooth_linear.jpg">
-</CENTER>
-<P>At the cutoff Rc, the energy and force (its 1st derivative) will be 0.0.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+includes the cutoff distance Rc, as in this formula:</p>
+<img alt="_images/pair_lj_smooth_linear.jpg" class="align-center" src="_images/pair_lj_smooth_linear.jpg" />
+<p>At the cutoff Rc, the energy and force (its 1st derivative) will be 0.0.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands, or by mixing as described below:
-</P>
-<UL><LI>epsilon (energy units)
-<LI>sigma (distance units)
-<LI>cutoff (distance units) 
-</UL>
-<P>The last coefficient is optional.  If not specified, the global value
-for Rc is used.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands, or by mixing as described below:</p>
+<ul class="simple">
+<li>epsilon (energy units)</li>
+<li>sigma (distance units)</li>
+<li>cutoff (distance units)</li>
+</ul>
+<p>The last coefficient is optional.  If not specified, the global value
+for Rc is used.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distance can be mixed. The default mix value is geometric.
-See the "pair_modify" command for details.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift option for the energy of the pair interaction.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant for
-this pair style.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+See the &#8220;pair_modify&#8221; command for details.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift option for the energy of the pair interaction.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant for
+this pair style.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 tail option for adding long-range tail corrections to energy and
 pressure, since the energy of the pair interaction is smoothed to 0.0
-at the cutoff.
-</P>
-<P>This pair style writes its information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
+at the cutoff.</p>
+<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_lj_smooth.html"><em>pair lj/smooth</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_lj_smooth.html">pair lj/smooth</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
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+          </div>
+          <footer>
+  
+
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\ No newline at end of file
diff --git a/doc/pair_lj_soft.html b/doc/pair_lj_soft.html
index 9b49d3a3ab..168b97ea82 100644
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+++ b/doc/pair_lj_soft.html
@@ -1,299 +1,471 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>pair_style lj/cut/soft command 
-</H3>
-<H3>pair_style lj/cut/soft/omp command 
-</H3>
-<H3>pair_style lj/cut/coul/cut/soft command 
-</H3>
-<H3>pair_style lj/cut/coul/cut/soft/omp command 
-</H3>
-<H3>pair_style lj/cut/coul/long/soft command 
-</H3>
-<H3>pair_style lj/cut/coul/long/soft/omp command 
-</H3>
-<H3>pair_style lj/cut/tip4p/long/soft command 
-</H3>
-<H3>pair_style lj/cut/tip4p/long/soft/omp command 
-</H3>
-<H3>pair_style lj/charmm/coul/long/soft command 
-</H3>
-<H3>pair_style lj/charmm/coul/long/soft/omp command 
-</H3>
-<H3>pair_style coul/cut/soft command 
-</H3>
-<H3>pair_style coul/cut/soft/omp command 
-</H3>
-<H3>pair_style coul/long/soft command 
-</H3>
-<H3>pair_style coul/long/soft/omp command 
-</H3>
-<H3>pair_style tip4p/long/soft command 
-</H3>
-<H3>pair_style tip4p/long/soft/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style style args 
-</PRE>
-<UL><LI>style = <I>lj/cut/soft</I> or <I>lj/cut/coul/cut/soft</I> or <I>lj/cut/coul/long/soft</I> or <I>lj/cut/tip4p/long/soft</I> or <I>lj/charmm/coul/long/soft</I> or <I>coul/cut/soft</I> or <I>coul/long/soft</I> or <I>tip4p/long/soft</I>
-<LI>args = list of arguments for a particular style 
-</UL>
-<PRE>  <I>lj/cut/soft</I> args = n alpha_lj cutoff
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style lj/cut/soft command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-lj-cut-soft-command">
+<span id="index-0"></span><h1>pair_style lj/cut/soft command<a class="headerlink" href="#pair-style-lj-cut-soft-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-soft-omp-command">
+<h1>pair_style lj/cut/soft/omp command<a class="headerlink" href="#pair-style-lj-cut-soft-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-coul-cut-soft-command">
+<h1>pair_style lj/cut/coul/cut/soft command<a class="headerlink" href="#pair-style-lj-cut-coul-cut-soft-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-coul-cut-soft-omp-command">
+<h1>pair_style lj/cut/coul/cut/soft/omp command<a class="headerlink" href="#pair-style-lj-cut-coul-cut-soft-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-coul-long-soft-command">
+<h1>pair_style lj/cut/coul/long/soft command<a class="headerlink" href="#pair-style-lj-cut-coul-long-soft-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-coul-long-soft-omp-command">
+<h1>pair_style lj/cut/coul/long/soft/omp command<a class="headerlink" href="#pair-style-lj-cut-coul-long-soft-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-tip4p-long-soft-command">
+<h1>pair_style lj/cut/tip4p/long/soft command<a class="headerlink" href="#pair-style-lj-cut-tip4p-long-soft-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-cut-tip4p-long-soft-omp-command">
+<h1>pair_style lj/cut/tip4p/long/soft/omp command<a class="headerlink" href="#pair-style-lj-cut-tip4p-long-soft-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-charmm-coul-long-soft-command">
+<h1>pair_style lj/charmm/coul/long/soft command<a class="headerlink" href="#pair-style-lj-charmm-coul-long-soft-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-charmm-coul-long-soft-omp-command">
+<h1>pair_style lj/charmm/coul/long/soft/omp command<a class="headerlink" href="#pair-style-lj-charmm-coul-long-soft-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-coul-cut-soft-command">
+<h1>pair_style coul/cut/soft command<a class="headerlink" href="#pair-style-coul-cut-soft-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-coul-cut-soft-omp-command">
+<h1>pair_style coul/cut/soft/omp command<a class="headerlink" href="#pair-style-coul-cut-soft-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-coul-long-soft-command">
+<h1>pair_style coul/long/soft command<a class="headerlink" href="#pair-style-coul-long-soft-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-coul-long-soft-omp-command">
+<h1>pair_style coul/long/soft/omp command<a class="headerlink" href="#pair-style-coul-long-soft-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-tip4p-long-soft-command">
+<h1>pair_style tip4p/long/soft command<a class="headerlink" href="#pair-style-tip4p-long-soft-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-tip4p-long-soft-omp-command">
+<h1>pair_style tip4p/long/soft/omp command<a class="headerlink" href="#pair-style-tip4p-long-soft-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style style args
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>lj/cut/soft</em> or <em>lj/cut/coul/cut/soft</em> or <em>lj/cut/coul/long/soft</em> or <em>lj/cut/tip4p/long/soft</em> or <em>lj/charmm/coul/long/soft</em> or <em>coul/cut/soft</em> or <em>coul/long/soft</em> or <em>tip4p/long/soft</em></li>
+<li>args = list of arguments for a particular style</li>
+</ul>
+<pre class="literal-block">
+<em>lj/cut/soft</em> args = n alpha_lj cutoff
     n, alpha_LJ = parameters of soft-core potential
     cutoff = global cutoff for Lennard-Jones interactions (distance units)
-  <I>lj/cut/coul/cut/soft</I> args = n alpha_LJ alpha_C cutoff (cutoff2)
+  <em>lj/cut/coul/cut/soft</em> args = n alpha_LJ alpha_C cutoff (cutoff2)
     n, alpha_LJ, alpha_C = parameters of soft-core potential
     cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <I>lj/cut/coul/long/soft</I> args = n alpha_LJ alpha_C cutoff
+  <em>lj/cut/coul/long/soft</em> args = n alpha_LJ alpha_C cutoff
     n, alpha_LJ, alpha_C = parameters of the soft-core potential
     cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <I>lj/cut/tip4p/long/soft</I> args = otype htype btype atype qdist n alpha_LJ alpha_C cutoff (cutoff2)
+  <em>lj/cut/tip4p/long/soft</em> args = otype htype btype atype qdist n alpha_LJ alpha_C cutoff (cutoff2)
     otype,htype = atom types for TIP4P O and H
     btype,atype = bond and angle types for TIP4P waters
     qdist = distance from O atom to massless charge (distance units)
     n, alpha_LJ, alpha_C = parameters of the soft-core potential
     cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <I>lj/charmm/coul/long/soft</I> args = n alpha_LJ alpha_C inner outer (cutoff)
+  <em>lj/charmm/coul/long/soft</em> args = n alpha_LJ alpha_C inner outer (cutoff)
     n, alpha_LJ, alpha_C = parameters of the soft-core potential
     inner, outer = global switching cutoffs for LJ (and Coulombic if only 5 args)
     cutoff = global cutoff for Coulombic (optional, outer is Coulombic cutoff if only 5 args)
-  <I>coul/cut/soft</I> args = n alpha_C cutoff
+  <em>coul/cut/soft</em> args = n alpha_C cutoff
     n, alpha_C = parameters of the soft-core potential
     cutoff = global cutoff for Coulomb interactions (distance units)
-  <I>coul/long/soft</I> args = n alpha_C cutoff
+  <em>coul/long/soft</em> args = n alpha_C cutoff
     n, alpha_C = parameters of the soft-core potential
     cutoff = global cutoff for Coulomb interactions (distance units)
-  <I>tip4p/long/soft</I> args = otype htype btype atype qdist n alpha_C cutoff
+  <em>tip4p/long/soft</em> args = otype htype btype atype qdist n alpha_C cutoff
     otype,htype = atom types for TIP4P O and H
     btype,atype = bond and angle types for TIP4P waters
     qdist = distance from O atom to massless charge (distance units)
     n, alpha_C = parameters of the soft-core potential
     cutoff = global cutoff for Coulomb interactions (distance units)
-
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style lj/cut/soft 2.0 0.5 9.5
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/soft 2.0 0.5 9.5
 pair_coeff * * 0.28 3.1 1.0
-pair_coeff 1 1 0.28 3.1 1.0 9.5 
-</PRE>
-<PRE>pair_style lj/cut/coul/cut/soft 2.0 0.5 10.0 9.5
+pair_coeff 1 1 0.28 3.1 1.0 9.5
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/coul/cut/soft 2.0 0.5 10.0 9.5
 pair_style lj/cut/coul/cut/soft 2.0 0.5 10.0 9.5 9.5
 pair_coeff * * 0.28 3.1 1.0
 pair_coeff 1 1 0.28 3.1 0.5 10.0
-pair_coeff 1 1 0.28 3.1 0.5 10.0 9.5 
-</PRE>
-<PRE>pair_style lj/cut/coul/long/soft 2.0 0.5 10.0 9.5
+pair_coeff 1 1 0.28 3.1 0.5 10.0 9.5
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/coul/long/soft 2.0 0.5 10.0 9.5
 pair_style lj/cut/coul/long/soft 2.0 0.5 10.0 9.5 9.5
 pair_coeff * * 0.28 3.1 1.0
 pair_coeff 1 1 0.28 3.1 0.0 10.0
-pair_coeff 1 1 0.28 3.1 0.0 10.0 9.5 
-</PRE>
-<PRE>pair_style lj/cut/tip4p/long/soft 1 2 7 8 0.15 2.0 0.5 10.0 9.8
+pair_coeff 1 1 0.28 3.1 0.0 10.0 9.5
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/tip4p/long/soft 1 2 7 8 0.15 2.0 0.5 10.0 9.8
 pair_style lj/cut/tip4p/long/soft 1 2 7 8 0.15 2.0 0.5 10.0 9.8 9.5
 pair_coeff * * 0.155 3.1536 1.0
-pair_coeff 1 1 0.155 3.1536 1.0 9.5 
-</PRE>
-<PRE>pair_style lj/charmm/coul/long 2.0 0.5 10.0 8.0 10.0
+pair_coeff 1 1 0.155 3.1536 1.0 9.5
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/charmm/coul/long 2.0 0.5 10.0 8.0 10.0
 pair_style lj/charmm/coul/long 2.0 0.5 10.0 8.0 10.0 9.0
 pair_coeff * * 0.28 3.1 1.0
-pair_coeff 1 1 0.28 3.1 1.0 0.14 3.1 
-</PRE>
-<PRE>pair_style coul/long/soft 1.0 10.0 9.5
+pair_coeff 1 1 0.28 3.1 1.0 0.14 3.1
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style coul/long/soft 1.0 10.0 9.5
 pair_coeff * * 1.0
-pair_coeff 1 1 1.0 9.5 
-</PRE>
-<PRE>pair_style tip4p/long/soft 1 2 7 8 0.15 2.0 0.5 10.0 9.8
+pair_coeff 1 1 1.0 9.5
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style tip4p/long/soft 1 2 7 8 0.15 2.0 0.5 10.0 9.8
 pair_coeff * * 1.0
-pair_coeff 1 1 1.0 9.5 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>lj/cut/soft</I> style and substyles compute the 12/6 Lennard-Jones
+pair_coeff 1 1 1.0 9.5
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>lj/cut/soft</em> style and substyles compute the 12/6 Lennard-Jones
 and Coulomb potential modified by a soft core, in order to avoid
 singularities during free energy calculations when sites are created
-or anihilated <A HREF = "#Beutler">(Beutler)</A>,
-</P>
-<CENTER><IMG SRC = "Eqs/pair_lj_soft.jpg">
-</CENTER>
-<P>Coulomb interactions are also damped with a soft core at short
-distance,
-</P>
-<CENTER><IMG SRC = "Eqs/pair_coul_soft.jpg">
-</CENTER>
-<P>In the Coulomb part C is an energy-conversion constant, q_i and q_j
+or anihilated <a class="reference internal" href="#beutler"><span>(Beutler)</span></a>,</p>
+<img alt="_images/pair_lj_soft.jpg" class="align-center" src="_images/pair_lj_soft.jpg" />
+<p>Coulomb interactions are also damped with a soft core at short
+distance,</p>
+<img alt="_images/pair_coul_soft.jpg" class="align-center" src="_images/pair_coul_soft.jpg" />
+<p>In the Coulomb part C is an energy-conversion constant, q_i and q_j
 are the charges on the 2 atoms, and epsilon is the dielectric constant
-which can be set by the <A HREF = "dielectric.html">dielectric</A> command.
-</P>
-<P>The coefficient lambda is an activation parameter. When lambda = 1 the
+which can be set by the <a class="reference internal" href="dielectric.html"><em>dielectric</em></a> command.</p>
+<p>The coefficient lambda is an activation parameter. When lambda = 1 the
 pair potentiel is identical to a Lennard-Jones term or a Coulomb term
 or a combination of both. When lambda = 0 the interactions are
 deactivated. The transition between these two extrema is smoothed by a
 soft repulsive core in order to avoid singularities in potential
 energy and forces when sites are created or anihilated and can overlap
-<A HREF = "#Beutler">(Beutler)</A>.
-</P>
-<P>The paratemers n, alpha_LJ and alpha_C are set in the
-<A HREF = "pair_style.html">pair_style</A> command, before the cutoffs.  Usual
+<a class="reference internal" href="#beutler"><span>(Beutler)</span></a>.</p>
+<p>The paratemers n, alpha_LJ and alpha_C are set in the
+<a class="reference internal" href="pair_style.html"><em>pair_style</em></a> command, before the cutoffs.  Usual
 choices for the exponent are n = 2 or n = 1. For the remaining
 coefficients alpha_LJ = 0.5 and alpha_C = 10 Angstrom^2 are
 appropriate choices. Plots of the LJ and Coulomb terms are shown
-below, for lambda ranging from 1 to 0 every 0.1.
-</P>
-<CENTER><IMG SRC = "JPG/lj_soft.jpg"><IMG SRC = "JPG/coul_soft.jpg">
-</CENTER>
-<P>For the <I>lj/cut/coul/cut/soft</I> or <I>lj/cut/coul/long/soft</I> pair styles,
+below, for lambda ranging from 1 to 0 every 0.1.</p>
+<img alt="_images/lj_soft.jpg" class="align-center" src="_images/lj_soft.jpg" />
+<img alt="_images/coul_soft.jpg" class="align-center" src="_images/coul_soft.jpg" />
+<p>For the <em>lj/cut/coul/cut/soft</em> or <em>lj/cut/coul/long/soft</em> pair styles,
 the following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands, or by mixing as described below:
-</P>
-<UL><LI>epsilon (energy units)
-<LI>sigma (distance units)
-<LI>lambda (activation parameter between 0 and 1)
-<LI>cutoff1 (distance units)
-<LI>cutoff2 (distance units) 
-</UL>
-<P>The latter two coefficients are optional.  If not specified, the global
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands, or by mixing as described below:</p>
+<ul class="simple">
+<li>epsilon (energy units)</li>
+<li>sigma (distance units)</li>
+<li>lambda (activation parameter between 0 and 1)</li>
+<li>cutoff1 (distance units)</li>
+<li>cutoff2 (distance units)</li>
+</ul>
+<p>The latter two coefficients are optional.  If not specified, the global
 LJ and Coulombic cutoffs specified in the pair_style command are used.
 If only one cutoff is specified, it is used as the cutoff for both LJ
 and Coulombic interactions for this type pair.  If both coefficients
 are specified, they are used as the LJ and Coulombic cutoffs for this
-type pair.  You cannot specify 2 cutoffs for style <I>lj/cut/soft</I>,
-since it has no Coulombic terms. For the <I>coul/cut/soft</I> and
-<I>coul/long/soft</I> only lambda and the optional cutoff2 are to be
-specified.
-</P>
-<P>Style <I>lj/cut/tip4p/long/soft</I> implements a soft-core version of the
+type pair.  You cannot specify 2 cutoffs for style <em>lj/cut/soft</em>,
+since it has no Coulombic terms. For the <em>coul/cut/soft</em> and
+<em>coul/long/soft</em> only lambda and the optional cutoff2 are to be
+specified.</p>
+<p>Style <em>lj/cut/tip4p/long/soft</em> implements a soft-core version of the
 TIP4P water model. The usage of this pair style is documented in the
-<A HREF = "pair_lj.html">pair_lj</A> styles. The soft-core version introduces the
+<a class="reference internal" href="pair_lj.html"><em>pair_lj</em></a> styles. The soft-core version introduces the
 lambda parameter to the list of arguments, after epsilon and sigma in
-the <A HREF = "pair_coeff.html">pair_coeff</A> command. The paratemers n, alpha_LJ
-and alpha_C are set in the <A HREF = "pair_style.html">pair_style</A> command,
-before the cutoffs.
-</P>
-<P>Style <I>lj/charmm/coul/long/soft</I> implements a soft-core version of the
+the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command. The paratemers n, alpha_LJ
+and alpha_C are set in the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> command,
+before the cutoffs.</p>
+<p>Style <em>lj/charmm/coul/long/soft</em> implements a soft-core version of the
 CHARMM version of LJ interactions with an additional switching
 function S(r) that ramps the energy and force smoothly to zero between
 an inner and outer cutoff. The usage of this pair style is documented
-in the <A HREF = "pair_charmm.html">pair_charmm</A> styles. The soft-core version
+in the <a class="reference internal" href="pair_charmm.html"><em>pair_charmm</em></a> styles. The soft-core version
 introduces the lambda parameter to the list of arguments, after
-epsilon and sigma in the <A HREF = "pair_coeff.html">pair_coeff</A> command (and
+epsilon and sigma in the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command (and
 before the optional eps14 and sigma14). The paratemers n,
-alpha_LJ and alpha_C are set in the <A HREF = "pair_style.html">pair_style</A>
-command, before the cutoffs.
-</P>
-<P>The <I>coul/cut/soft</I>, <I>coul/long/soft</I> and <I>tip4p/long/soft</I> substyles
+alpha_LJ and alpha_C are set in the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a>
+command, before the cutoffs.</p>
+<p>The <em>coul/cut/soft</em>, <em>coul/long/soft</em> and <em>tip4p/long/soft</em> substyles
 are designed to be combined with other pair potentials via the
-<A HREF = "pair_hybrid.html">pair_style hybrid/overlay</A> command.  This is because
+<a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid/overlay</em></a> command.  This is because
 they have no repulsive core.  Hence, if used by themselves, there will
 be no repulsion to keep two oppositely charged particles from
 overlapping each other. In this case, if lambda = 1, a singularity may
 occur.  These substyles are suitable to represent charges embedded in
 the Lennard-Jones radius of another site (for example hydrogen atoms
-in several water models).
-</P>
-<P>IMPORTANT NOTES: When using the core-softed Coulomb potentials with
-long-range solvers (<I>coul/long/soft</I>, <I>lj/cut/coul/long/soft</I>, etc.)
+in several water models).</p>
+<p>IMPORTANT NOTES: When using the core-softed Coulomb potentials with
+long-range solvers (<em>coul/long/soft</em>, <em>lj/cut/coul/long/soft</em>, etc.)
 in a free energy calculation in which sites holding electrostatic
 charges are being created or anihilated (using
-<A HREF = "fix_adapt_fep.html">fix_adapt/fep</A> and <A HREF = "compute_fep.html">compute_fep</A>)
+<a class="reference internal" href="fix_adapt_fep.html"><em>fix_adapt/fep</em></a> and <a class="reference internal" href="compute_fep.html"><em>compute_fep</em></a>)
 it is important to adapt both the lambda activation parameter (from 0
 to 1, or the reverse) and the value of the charge (from 0 to its final
 value, or the reverse). This ensures that long-range electrostatic
 terms (kspace) are correct. It is not necessary to use core-softed
 Coulomb potentials if the van der Waals site is present during the
 free-energy route, thus avoiding overlap of the charges. Examples are
-provided in the LAMMPS source directory tree, under examples/USER/fep.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+provided in the LAMMPS source directory tree, under examples/USER/fep.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, tail correction, restart info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, tail correction, restart info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distance for this pair style can be mixed.
-The default mix value is <I>geometric</I>.  See the "pair_modify" command
-for details.
-</P>
-<P>These pair styles support the <A HREF = "pair_modify.html">pair_modify</A> shift
+The default mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command
+for details.</p>
+<p>These pair styles support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
 option for the energy of the Lennard-Jones portion of the pair
-interaction.
-</P>
-<P>These pair styles support the <A HREF = "pair_modify.html">pair_modify</A> tail
+interaction.</p>
+<p>These pair styles support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> tail
 option for adding a long-range tail correction to the energy and
-pressure for the Lennard-Jones portion of the pair interaction.
-</P>
-<P>These pair styles write information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>To avoid division by zero do not set sigma = 0; use the lambda
+pressure for the Lennard-Jones portion of the pair interaction.</p>
+<p>These pair styles write information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>To avoid division by zero do not set sigma = 0; use the lambda
 parameter instead to activate/deactivate interactions, or use
 epsilon = 0 and sigma = 1. Alternatively, when sites do not
-interact though the Lennard-Jones term the <I>coul/long/soft</I> or
+interact though the Lennard-Jones term the <em>coul/long/soft</em> or
 similar substyle can be used via the
-<A HREF = "pair_hybrid.html">pair_style hybrid/overlay</A> command.
-</P>
-<HR>
-
-<P>All of the plain <I>soft</I> pair styles are part of the USER-FEP package.
-The <I>long</I> styles also requires the KSPACE package to be installed.
+<a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid/overlay</em></a> command.</p>
+<hr class="docutils" />
+<p>All of the plain <em>soft</em> pair styles are part of the USER-FEP package.
+The <em>long</em> styles also requires the KSPACE package to be installed.
 They are only enabled if LAMMPS was built with those packages.  See
-the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "fix_adapt.html">fix_adapt</A>,
-<A HREF = "fix_adapt_fep.html">fix_adapt/fep</A>, <A HREF = "compute_fep.html">compute_fep</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="fix_adapt.html"><em>fix_adapt</em></a>,
+<a class="reference internal" href="fix_adapt_fep.html"><em>fix_adapt/fep</em></a>, <a class="reference internal" href="compute_fep.html"><em>compute_fep</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="beutler"><strong>(Beutler)</strong> Beutler, Mark, van Schaik, Gerber, van Gunsteren, Chem
+Phys Lett, 222, 529 (1994).</p>
+</div>
+</div>
 
-<A NAME = "Beutler"></A>
 
-<P><B>(Beutler)</B> Beutler, Mark, van Schaik, Gerber, van Gunsteren, Chem
-Phys Lett, 222, 529 (1994).
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-
-
-<HR>
-
-<H3>pair_style lubricate command 
-</H3>
-<H3>pair_style lubricate/omp command 
-</H3>
-<H3>pair_style lubricate/poly command 
-</H3>
-<H3>pair_style lubricate/poly/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style style mu flaglog flagfld cutinner cutoff flagHI flagVF 
-</PRE>
-<UL><LI>style = <I>lubricate</I> or <I>lubricate/poly</I>
-<LI>mu = dynamic viscosity (dynamic viscosity units)
-<LI>flaglog = 0/1 to exclude/include log terms in the lubrication approximation
-<LI>flagfld = 0/1 to exclude/include Fast Lubrication Dynamics (FLD) effects
-<LI>cutinner = inner cutoff distance (distance units)
-<LI>cutoff = outer cutoff for interactions (distance units)
-<LI>flagHI (optional) = 0/1 to exclude/include 1/r hydrodynamic interactions
-<LI>flagVF (optional) = 0/1 to exclude/include volume fraction corrections in the long-range isotropic terms 
-</UL>
-<P><B>Examples:</B> (all assume radius = 1)
-</P>
-<PRE>pair_style lubricate 1.5 1 1 2.01 2.5
+      
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+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-lubricate-command">
+<span id="index-0"></span><h1>pair_style lubricate command<a class="headerlink" href="#pair-style-lubricate-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lubricate-omp-command">
+<h1>pair_style lubricate/omp command<a class="headerlink" href="#pair-style-lubricate-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lubricate-poly-command">
+<h1>pair_style lubricate/poly command<a class="headerlink" href="#pair-style-lubricate-poly-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lubricate-poly-omp-command">
+<h1>pair_style lubricate/poly/omp command<a class="headerlink" href="#pair-style-lubricate-poly-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style style mu flaglog flagfld cutinner cutoff flagHI flagVF
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>lubricate</em> or <em>lubricate/poly</em></li>
+<li>mu = dynamic viscosity (dynamic viscosity units)</li>
+<li>flaglog = 0/1 to exclude/include log terms in the lubrication approximation</li>
+<li>flagfld = 0/1 to exclude/include Fast Lubrication Dynamics (FLD) effects</li>
+<li>cutinner = inner cutoff distance (distance units)</li>
+<li>cutoff = outer cutoff for interactions (distance units)</li>
+<li>flagHI (optional) = 0/1 to exclude/include 1/r hydrodynamic interactions</li>
+<li>flagVF (optional) = 0/1 to exclude/include volume fraction corrections in the long-range isotropic terms</li>
+</ul>
+<p><strong>Examples:</strong> (all assume radius = 1)</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lubricate 1.5 1 1 2.01 2.5
 pair_coeff 1 1 2.05 2.8
-pair_coeff * * 
-</PRE>
-<PRE>pair_style lubricate 1.5 1 1 2.01 2.5
+pair_coeff * *
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lubricate 1.5 1 1 2.01 2.5
 pair_coeff * *
 variable mu equal ramp(1,2)
-fix 1 all adapt 1 pair lubricate mu * * v_mu 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Styles <I>lubricate</I> and <I>lubricate/poly</I> compute hydrodynamic
+fix 1 all adapt 1 pair lubricate mu * * v_mu
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Styles <em>lubricate</em> and <em>lubricate/poly</em> compute hydrodynamic
 interactions between mono-disperse spherical particles in a pairwise
 fashion.  The interactions have 2 components.  The first is
-Ball-Melrose lubrication terms via the formulas in <A HREF = "#Ball">(Ball and
-Melrose)</A>
-</P>
-<CENTER><IMG SRC = "Eqs/pair_lubricate.jpg">
-</CENTER>
-<P>which represents the dissipation W between two nearby particles due to
+Ball-Melrose lubrication terms via the formulas in <a class="reference internal" href="pair_lubricateU.html#ball"><span>(Ball and Melrose)</span></a></p>
+<img alt="_images/pair_lubricate.jpg" class="align-center" src="_images/pair_lubricate.jpg" />
+<p>which represents the dissipation W between two nearby particles due to
 their relative velocities in the presence of a background solvent with
-viscosity <I>mu</I>.  Note that this is dynamic viscosity which has units of
-mass/distance/time, not kinematic viscosity.
-</P>
-<P>The Asq (squeeze) term is the strongest and is included if <I>flagHI</I> is
+viscosity <em>mu</em>.  Note that this is dynamic viscosity which has units of
+mass/distance/time, not kinematic viscosity.</p>
+<p>The Asq (squeeze) term is the strongest and is included if <em>flagHI</em> is
 set to 1 (default). It scales as 1/gap where gap is the separation
 between the surfaces of the 2 particles. The Ash (shear) and Apu
-(pump) terms are only included if <I>flaglog</I> is set to 1. They are the
+(pump) terms are only included if <em>flaglog</em> is set to 1. They are the
 next strongest interactions, and the only other singular interaction,
-and scale as log(gap). Note that <I>flaglog</I> = 1 and <I>flagHI</I> = 0 is
-invalid, and will result in a warning message, after which <I>flagHI</I> will
+and scale as log(gap). Note that <em>flaglog</em> = 1 and <em>flagHI</em> = 0 is
+invalid, and will result in a warning message, after which <em>flagHI</em> will
 be set to 1. The Atw (twist) term is currently not included. It is
-typically a very small contribution to the lubrication forces.
-</P>
-<P>The <I>flagHI</I> and <I>flagVF</I> settings are optional.  Neither should be
-used, or both must be defined.
-</P>
-<P><I>Cutinner</I> sets the minimum center-to-center separation that will be
-used in calculations irrespective of the actual separation.  <I>Cutoff</I>
+typically a very small contribution to the lubrication forces.</p>
+<p>The <em>flagHI</em> and <em>flagVF</em> settings are optional.  Neither should be
+used, or both must be defined.</p>
+<p><em>Cutinner</em> sets the minimum center-to-center separation that will be
+used in calculations irrespective of the actual separation.  <em>Cutoff</em>
 is the maximum center-to-center separation at which an interaction is
-computed.  Using a <I>cutoff</I> less than 3 radii is recommended if
-<I>flaglog</I> is set to 1.
-</P>
-<P>The other component is due to the Fast Lubrication Dynamics (FLD)
-approximation, described in <A HREF = "#Kumar">(Kumar)</A>, which can be
-represented by the following equation
-</P>
-<CENTER><IMG SRC = "Eqs/fld.jpg">
-</CENTER>
-<P>where U represents the velocities and angular velocities of the
-particles, U^<I>infty</I> represents the velocity and the angular velocity
-of the undisturbed fluid, and E^<I>infty</I> represents the rate of strain
-tensor of the undisturbed fluid with viscosity <I>mu</I>. Again, note that
+computed.  Using a <em>cutoff</em> less than 3 radii is recommended if
+<em>flaglog</em> is set to 1.</p>
+<p>The other component is due to the Fast Lubrication Dynamics (FLD)
+approximation, described in <a class="reference internal" href="pair_lubricateU.html#kumar"><span>(Kumar)</span></a>, which can be
+represented by the following equation</p>
+<img alt="_images/fld.jpg" class="align-center" src="_images/fld.jpg" />
+<p>where U represents the velocities and angular velocities of the
+particles, U^*infty* represents the velocity and the angular velocity
+of the undisturbed fluid, and E^*infty* represents the rate of strain
+tensor of the undisturbed fluid with viscosity <em>mu</em>. Again, note that
 this is dynamic viscosity which has units of mass/distance/time, not
 kinematic viscosity. Volume fraction corrections to R_FU are included
-as long as <I>flagVF</I> is set to 1 (default).
-</P>
-<P>IMPORTANT NOTE: When using the FLD terms, these pair styles are
+as long as <em>flagVF</em> is set to 1 (default).</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">When using the FLD terms, these pair styles are
 designed to be used with explicit time integration and a
-correspondingly small timestep.  Thus either <A HREF = "fix_nve_sphere.html">fix
-nve/sphere</A> or <A HREF = "fix_nve_asphere.html">fix
-nve/asphere</A> should be used for time integration.
-To perform implicit FLD, see the <A HREF = "pair_lubricateU.html">pair_style
-lubricateU</A> command.
-</P>
-<P>Style <I>lubricate</I> requires monodisperse spherical particles; style
-<I>lubricate/poly</I> allows for polydisperse spherical particles.
-</P>
-<P>The viscosity <I>mu</I> can be varied in a time-dependent manner over the
+correspondingly small timestep.  Thus either <a class="reference internal" href="fix_nve_sphere.html"><em>fix nve/sphere</em></a> or <a class="reference internal" href="fix_nve_asphere.html"><em>fix nve/asphere</em></a> should be used for time integration.
+To perform implicit FLD, see the <a class="reference internal" href="pair_lubricateU.html"><em>pair_style lubricateU</em></a> command.</p>
+</div>
+<p>Style <em>lubricate</em> requires monodisperse spherical particles; style
+<em>lubricate/poly</em> allows for polydisperse spherical particles.</p>
+<p>The viscosity <em>mu</em> can be varied in a time-dependent manner over the
 course of a simluation, in which case in which case the pair_style
-setting for <I>mu</I> will be overridden.  See the <A HREF = "fix_adapt.html">fix adapt</A>
-command for details.
-</P>
-<P>If the suspension is sheared via the <A HREF = "fix_deform.html">fix deform</A>
+setting for <em>mu</em> will be overridden.  See the <a class="reference internal" href="fix_adapt.html"><em>fix adapt</em></a>
+command for details.</p>
+<p>If the suspension is sheared via the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a>
 command then the pair style uses the shear rate to adjust the
 hydrodynamic interactions accordingly. Volume changes due to fix
 deform are accounted for when computing the volume fraction
-corrections to R_FU.
-</P>
-<P>When computing the volume fraction corrections to R_FU, the presence
+corrections to R_FU.</p>
+<p>When computing the volume fraction corrections to R_FU, the presence
 of walls (whether moving or stationary) will affect the volume
 fraction available to colloidal particles. This is currently accounted
-for with the following types of walls: <A HREF = "fix_wall.html">wall/lj93</A>,
-<A HREF = "fix_wall.html">wall/lj126</A>, <A HREF = "fix_wall.html">wall/colloid</A>, and
-<A HREF = "fix_wall.html">wall/harmonic</A>.  For these wall styles, the correct
+for with the following types of walls: <a class="reference internal" href="fix_wall.html"><em>wall/lj93</em></a>,
+<a class="reference internal" href="fix_wall.html"><em>wall/lj126</em></a>, <a class="reference internal" href="fix_wall.html"><em>wall/colloid</em></a>, and
+<a class="reference internal" href="fix_wall.html"><em>wall/harmonic</em></a>.  For these wall styles, the correct
 volume fraction will be used when walls do not coincide with the box
 boundary, as well as when walls move and thereby cause a change in the
 volume fraction. Other wall styles will still work, but they will
 result in the volume fraction being computed based on the box
-boundaries.
-</P>
-<P>Since lubrication forces are dissipative, it is usually desirable to
+boundaries.</p>
+<p>Since lubrication forces are dissipative, it is usually desirable to
 thermostat the system at a constant temperature. If Brownian motion
 (at a constant temperature) is desired, it can be set using the
-<A HREF = "pair_brownian.html">pair_style brownian</A> command. These pair styles
-and the brownian style should use consistent parameters for <I>mu</I>,
-<I>flaglog</I>, <I>flagfld</I>, <I>cutinner</I>, <I>cutoff</I>, <I>flagHI</I> and <I>flagVF</I>.
-</P>
-<HR>
-
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+<a class="reference internal" href="pair_brownian.html"><em>pair_style brownian</em></a> command. These pair styles
+and the brownian style should use consistent parameters for <em>mu</em>,
+<em>flaglog</em>, <em>flagfld</em>, <em>cutinner</em>, <em>cutoff</em>, <em>flagHI</em> and <em>flagVF</em>.</p>
+<hr class="docutils" />
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands, or by mixing as described below:
-</P>
-<UL><LI>cutinner (distance units)
-<LI>cutoff (distance units) 
-</UL>
-<P>The two coefficients are optional.  If neither is specified, the two
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands, or by mixing as described below:</p>
+<ul class="simple">
+<li>cutinner (distance units)</li>
+<li>cutoff (distance units)</li>
+</ul>
+<p>The two coefficients are optional.  If neither is specified, the two
 cutoffs specified in the pair_style command are used.  Otherwise both
-must be specified.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+must be specified.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">this section</A> of
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>this section</em></a> of
 the manual.  The accelerated styles take the same arguments and should
-produce the same results, except for round-off and precision issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+produce the same results, except for round-off and precision issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">this section</A> of the manual for more
-instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the two cutoff distances for this
-pair style can be mixed.  The default mix value is <I>geometric</I>.  See
-the "pair_modify" command for details.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift option for the energy of the pair interaction.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
-for this pair style.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>this section</em></a> of the manual for more
+instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the two cutoff distances for this
+pair style can be mixed.  The default mix value is <em>geometric</em>.  See
+the &#8220;pair_modify&#8221; command for details.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift option for the energy of the pair interaction.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
+for this pair style.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 tail option for adding long-range tail corrections to energy and
-pressure.
-</P>
-<P>This pair style writes its information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>These styles are part of the FLD package.  They are only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#2_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>Only spherical monodisperse particles are allowed for pair_style
-lubricate.
-</P>
-<P>Only spherical particles are allowed for pair_style lubricate/poly.
-</P>
-<P>These pair styles will not restart exactly when using the
-<A HREF = "read_restart.html">read_restart</A> command, though they should provide
+pressure.</p>
+<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>These styles are part of the FLD package.  They are only enabled if
+LAMMPS was built with that package.  See the <span class="xref std std-ref">Making LAMMPS</span> section for more info.</p>
+<p>Only spherical monodisperse particles are allowed for pair_style
+lubricate.</p>
+<p>Only spherical particles are allowed for pair_style lubricate/poly.</p>
+<p>These pair styles will not restart exactly when using the
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command, though they should provide
 statistically similar results.  This is because the forces they
 compute depend on atom velocities.  See the
-<A HREF = "read_restart.html">read_restart</A> command for more details.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_lubricateU.html">pair_style
-lubricateU</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The default settings for the optional args are flagHI = 1 and flagVF =
-1.
-</P>
-<HR>
-
-<A NAME = "Ball"></A>
-
-<P><B>(Ball)</B> Ball and Melrose, Physica A, 247, 444-472 (1997).
-</P>
-<A NAME = "Kumar"></A>
-
-<P><B>(Kumar)</B> Kumar and Higdon, Phys Rev E, 82, 051401 (2010).  See also
-his thesis for more details: A. Kumar, "Microscale Dynamics in
-Suspensions of Non-spherical Particles", Thesis, University of
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for more details.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_lubricateU.html"><em>pair_style lubricateU</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The default settings for the optional args are flagHI = 1 and flagVF =
+1.</p>
+<hr class="docutils" />
+<p id="ball"><strong>(Ball)</strong> Ball and Melrose, Physica A, 247, 444-472 (1997).</p>
+<p id="kumar"><strong>(Kumar)</strong> Kumar and Higdon, Phys Rev E, 82, 051401 (2010).  See also
+his thesis for more details: A. Kumar, &#8220;Microscale Dynamics in
+Suspensions of Non-spherical Particles&#8221;, Thesis, University of
 Illinois Urbana-Champaign,
-(2010). (<A HREF = "https://www.ideals.illinois.edu/handle/2142/16032">https://www.ideals.illinois.edu/handle/2142/16032</A>)
-</P>
-</HTML>
+(2010). (<a class="reference external" href="https://www.ideals.illinois.edu/handle/2142/16032">https://www.ideals.illinois.edu/handle/2142/16032</a>)</p>
+</div>
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diff --git a/doc/pair_lubricateU.html b/doc/pair_lubricateU.html
index 42a596c70b..27ae23e139 100644
--- a/doc/pair_lubricateU.html
+++ b/doc/pair_lubricateU.html
@@ -1,89 +1,197 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>pair_style lubricateU command 
-</H3>
-<H3>pair_style lubricateU/poly command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style style mu flaglog cutinner cutoff gdot flagHI flagVF 
-</PRE>
-<UL><LI>style = <I>lubricateU</I> or <I>lubricateU/poly</I>
-<LI>mu = dynamic viscosity (dynamic viscosity units)
-<LI>flaglog = 0/1 to exclude/include log terms in the lubrication approximation
-<LI>cutinner = inner cut off distance (distance units)
-<LI>cutoff = outer cutoff for interactions (distance units)
-<LI>gdot = shear rate (1/time units)
-<LI>flagHI (optional) = 0/1 to exclude/include 1/r hydrodynamic interactions
-<LI>flagVF (optional) = 0/1 to exclude/include volume fraction corrections in the long-range isotropic terms 
-</UL>
-<P><B>Examples:</B> (all assume radius = 1)
-</P>
-<PRE>pair_style lubricateU 1.5 1 2.01 2.5 0.01 1 1
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+    <li>pair_style lubricateU command</li>
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+            <a href="Section_commands.html#comm">Commands</a>
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+  <hr/>
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+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-lubricateu-command">
+<span id="index-0"></span><h1>pair_style lubricateU command<a class="headerlink" href="#pair-style-lubricateu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lubricateu-poly-command">
+<h1>pair_style lubricateU/poly command<a class="headerlink" href="#pair-style-lubricateu-poly-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style style mu flaglog cutinner cutoff gdot flagHI flagVF
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>lubricateU</em> or <em>lubricateU/poly</em></li>
+<li>mu = dynamic viscosity (dynamic viscosity units)</li>
+<li>flaglog = 0/1 to exclude/include log terms in the lubrication approximation</li>
+<li>cutinner = inner cut off distance (distance units)</li>
+<li>cutoff = outer cutoff for interactions (distance units)</li>
+<li>gdot = shear rate (1/time units)</li>
+<li>flagHI (optional) = 0/1 to exclude/include 1/r hydrodynamic interactions</li>
+<li>flagVF (optional) = 0/1 to exclude/include volume fraction corrections in the long-range isotropic terms</li>
+</ul>
+<p><strong>Examples:</strong> (all assume radius = 1)</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lubricateU 1.5 1 2.01 2.5 0.01 1 1
 pair_coeff 1 1 2.05 2.8
-pair_coeff * * 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Styles <I>lubricateU</I> and <I>lubricateU/poly</I> compute velocities and
+pair_coeff * *
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Styles <em>lubricateU</em> and <em>lubricateU/poly</em> compute velocities and
 angular velocities such that the hydrodynamic interaction balances the
-force and torque due to all other types of interactions.
-</P>
-<P>The interactions have 2 components.  The first is
-Ball-Melrose lubrication terms via the formulas in <A HREF = "#Ball">(Ball and
-Melrose)</A>
-</P>
-<CENTER><IMG SRC = "Eqs/pair_lubricate.jpg">
-</CENTER>
-<P>which represents the dissipation W between two nearby particles due to
+force and torque due to all other types of interactions.</p>
+<p>The interactions have 2 components.  The first is
+Ball-Melrose lubrication terms via the formulas in <a class="reference internal" href="#ball"><span>(Ball and Melrose)</span></a></p>
+<img alt="_images/pair_lubricate.jpg" class="align-center" src="_images/pair_lubricate.jpg" />
+<p>which represents the dissipation W between two nearby particles due to
 their relative velocities in the presence of a background solvent with
-viscosity <I>mu</I>.  Note that this is dynamic viscosity which has units of
-mass/distance/time, not kinematic viscosity.
-</P>
-<P>The Asq (squeeze) term is the strongest and is included as long as
-<I>flagHI</I> is set to 1 (default). It scales as 1/gap where gap is the
+viscosity <em>mu</em>.  Note that this is dynamic viscosity which has units of
+mass/distance/time, not kinematic viscosity.</p>
+<p>The Asq (squeeze) term is the strongest and is included as long as
+<em>flagHI</em> is set to 1 (default). It scales as 1/gap where gap is the
 separation between the surfaces of the 2 particles. The Ash (shear)
-and Apu (pump) terms are only included if <I>flaglog</I> is set to 1. They
+and Apu (pump) terms are only included if <em>flaglog</em> is set to 1. They
 are the next strongest interactions, and the only other singular
-interaction, and scale as log(gap). Note that <I>flaglog</I> = 1 and
-<I>flagHI</I> = 0 is invalid, and will result in a warning message, after
-which <I>flagHI</I> will be set to 1. The Atw (twist) term is currently not
+interaction, and scale as log(gap). Note that <em>flaglog</em> = 1 and
+<em>flagHI</em> = 0 is invalid, and will result in a warning message, after
+which <em>flagHI</em> will be set to 1. The Atw (twist) term is currently not
 included. It is typically a very small contribution to the lubrication
-forces.
-</P>
-<P>The <I>flagHI</I> and <I>flagVF</I> settings are optional.  Neither should be
-used, or both must be defined.
-</P>
-<P><I>Cutinner</I> sets the minimum center-to-center separation that will be
-used in calculations irrespective of the actual separation.  <I>Cutoff</I>
+forces.</p>
+<p>The <em>flagHI</em> and <em>flagVF</em> settings are optional.  Neither should be
+used, or both must be defined.</p>
+<p><em>Cutinner</em> sets the minimum center-to-center separation that will be
+used in calculations irrespective of the actual separation.  <em>Cutoff</em>
 is the maximum center-to-center separation at which an interaction is
-computed.  Using a <I>cutoff</I> less than 3 radii is recommended if
-<I>flaglog</I> is set to 1.
-</P>
-<P>The other component is due to the Fast Lubrication Dynamics (FLD)
-approximation, described in <A HREF = "#Kumar">(Kumar)</A>.  The equation being
-solved to balance the forces and torques is
-</P>
-<CENTER><IMG SRC = "Eqs/fld2.jpg">
-</CENTER>
-<P>where U represents the velocities and angular velocities of the
-particles, U^<I>infty</I> represents the velocities and the angular
-velocities of the undisturbed fluid, and E^<I>infty</I> represents the rate
+computed.  Using a <em>cutoff</em> less than 3 radii is recommended if
+<em>flaglog</em> is set to 1.</p>
+<p>The other component is due to the Fast Lubrication Dynamics (FLD)
+approximation, described in <a class="reference internal" href="#kumar"><span>(Kumar)</span></a>.  The equation being
+solved to balance the forces and torques is</p>
+<img alt="_images/fld2.jpg" class="align-center" src="_images/fld2.jpg" />
+<p>where U represents the velocities and angular velocities of the
+particles, U^*infty* represents the velocities and the angular
+velocities of the undisturbed fluid, and E^*infty* represents the rate
 of strain tensor of the undisturbed fluid flow with viscosity
-<I>mu</I>. Again, note that this is dynamic viscosity which has units of
+<em>mu</em>. Again, note that this is dynamic viscosity which has units of
 mass/distance/time, not kinematic viscosity.  Volume fraction
-corrections to R_FU are included if <I>flagVF</I> is set to 1 (default).
-</P>
-<P>F<I>rest</I> represents the forces and torques due to all other types of
+corrections to R_FU are included if <em>flagVF</em> is set to 1 (default).</p>
+<p>F*rest* represents the forces and torques due to all other types of
 interactions, e.g. Brownian, electrostatic etc.  Note that this
 algorithm neglects the inertial terms, thereby removing the
 restriction of resolving the small interial time scale, which may not
@@ -92,134 +200,167 @@ the velocity such that the hydrodynamic force balances all other types
 of forces, thereby resulting in a net zero force (zero inertia limit).
 When defining this pair style, it must be defined last so that when
 this style is invoked all other types of forces have already been
-computed.  For the same reason, it won't work if additional non-pair
+computed.  For the same reason, it won&#8217;t work if additional non-pair
 styles are defined (such as bond or Kspace forces) as they are
 calculated in LAMMPS after the pairwise interactions have been
-computed.
-</P>
-<P>IMPORTANT NOTE: When using these styles, the these pair styles are
+computed.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">When using these styles, the these pair styles are
 designed to be used with implicit time integration and a
-correspondingly larger timestep.  Thus either <A HREF = "fix_nve_noforce.html">fix
-nve/noforce</A> should be used for spherical
-particles defined via <A HREF = "atom_style.html">atom_style sphere</A> or <A HREF = "fix_nve_asphere_noforce.html">fix
-nve/asphere/noforce</A> should be used for
-spherical particles defined via <A HREF = "atom_style.html">atom_style
-ellipsoid</A>.  This is because the velocity and angular
+correspondingly larger timestep.  Thus either <a class="reference internal" href="fix_nve_noforce.html"><em>fix nve/noforce</em></a> should be used for spherical
+particles defined via <a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a> or <a class="reference internal" href="fix_nve_asphere_noforce.html"><em>fix nve/asphere/noforce</em></a> should be used for
+spherical particles defined via <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a>.  This is because the velocity and angular
 momentum of each particle is set by the pair style, and should not be
-reset by the time integration fix.
-</P>
-<P>Style <I>lubricateU</I> requires monodisperse spherical particles; style
-<I>lubricateU/poly</I> allows for polydisperse spherical particles.
-</P>
-<P>If the suspension is sheared via the <A HREF = "fix_deform.html">fix deform</A>
+reset by the time integration fix.</p>
+</div>
+<p>Style <em>lubricateU</em> requires monodisperse spherical particles; style
+<em>lubricateU/poly</em> allows for polydisperse spherical particles.</p>
+<p>If the suspension is sheared via the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a>
 command then the pair style uses the shear rate to adjust the
 hydrodynamic interactions accordingly. Volume changes due to fix
 deform are accounted for when computing the volume fraction
-corrections to R_FU.
-</P>
-<P>When computing the volume fraction corrections to R_FU, the presence
+corrections to R_FU.</p>
+<p>When computing the volume fraction corrections to R_FU, the presence
 of walls (whether moving or stationary) will affect the volume
 fraction available to colloidal particles. This is currently accounted
-for with the following types of walls: <A HREF = "fix_wall.html">wall/lj93</A>,
-<A HREF = "fix_wall.html">wall/lj126</A>, <A HREF = "fix_wall.html">wall/colloid</A>, and
-"wall/harmonic_fix_wall.html".  For these wall styles, the correct
+for with the following types of walls: <a class="reference internal" href="fix_wall.html"><em>wall/lj93</em></a>,
+<a class="reference internal" href="fix_wall.html"><em>wall/lj126</em></a>, <a class="reference internal" href="fix_wall.html"><em>wall/colloid</em></a>, and
+&#8220;wall/harmonic_fix_wall.html&#8221;.  For these wall styles, the correct
 volume fraction will be used when walls do not coincide with the box
 boundary, as well as when walls move and thereby cause a change in the
-volume fraction. To use these wall styles with pair_style <I>lubricateU</I>
-or <I>lubricateU/poly</I>, the <I>fld yes</I> option must be specified in the
-fix wall command.
-</P>
-<P>Since lubrication forces are dissipative, it is usually desirable to
+volume fraction. To use these wall styles with pair_style <em>lubricateU</em>
+or <em>lubricateU/poly</em>, the <em>fld yes</em> option must be specified in the
+fix wall command.</p>
+<p>Since lubrication forces are dissipative, it is usually desirable to
 thermostat the system at a constant temperature. If Brownian motion
 (at a constant temperature) is desired, it can be set using the
-<A HREF = "pair_brownian.html">pair_style brownian</A> command. These pair styles
-and the brownian style should use consistent parameters for <I>mu</I>,
-<I>flaglog</I>, <I>flagfld</I>, <I>cutinner</I>, <I>cutoff</I>, <I>flagHI</I> and <I>flagVF</I>.
-</P>
-<HR>
-
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+<a class="reference internal" href="pair_brownian.html"><em>pair_style brownian</em></a> command. These pair styles
+and the brownian style should use consistent parameters for <em>mu</em>,
+<em>flaglog</em>, <em>flagfld</em>, <em>cutinner</em>, <em>cutoff</em>, <em>flagHI</em> and <em>flagVF</em>.</p>
+<hr class="docutils" />
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands, or by mixing as described below:
-</P>
-<UL><LI>cutinner (distance units)
-<LI>cutoff (distance units) 
-</UL>
-<P>The two coefficients are optional.  If neither is specified, the two
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands, or by mixing as described below:</p>
+<ul class="simple">
+<li>cutinner (distance units)</li>
+<li>cutoff (distance units)</li>
+</ul>
+<p>The two coefficients are optional.  If neither is specified, the two
 cutoffs specified in the pair_style command are used.  Otherwise both
-must be specified.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the two cutoff distances for this
-pair style can be mixed.  The default mix value is <I>geometric</I>.  See
-the "pair_modify" command for details.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift option for the energy of the pair interaction.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
-for this pair style.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+must be specified.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the two cutoff distances for this
+pair style can be mixed.  The default mix value is <em>geometric</em>.  See
+the &#8220;pair_modify&#8221; command for details.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift option for the energy of the pair interaction.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
+for this pair style.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 tail option for adding long-range tail corrections to energy and
-pressure.
-</P>
-<P>This pair style writes its information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>These styles are part of the FLD package.  They are only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#2_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>Currently, these pair styles assume that all other types of
+pressure.</p>
+<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>These styles are part of the FLD package.  They are only enabled if
+LAMMPS was built with that package.  See the <span class="xref std std-ref">Making LAMMPS</span> section for more info.</p>
+<p>Currently, these pair styles assume that all other types of
 forces/torques on the particles have been already been computed when
 it is invoked.  This requires this style to be defined as the last of
 the pair styles, and that no fixes apply additional constraint forces.
-One exception is the <A HREF = "fix_wall.html">fix wall/colloid</A> commands, which
-has an "fld" option to apply their wall forces correctly.
-</P>
-<P>Only spherical monodisperse particles are allowed for pair_style
-lubricateU.
-</P>
-<P>Only spherical particles are allowed for pair_style lubricateU/poly.
-</P>
-<P>For sheared suspensions, it is assumed that the shearing is done in
+One exception is the <a class="reference internal" href="fix_wall.html"><em>fix wall/colloid</em></a> commands, which
+has an &#8220;fld&#8221; option to apply their wall forces correctly.</p>
+<p>Only spherical monodisperse particles are allowed for pair_style
+lubricateU.</p>
+<p>Only spherical particles are allowed for pair_style lubricateU/poly.</p>
+<p>For sheared suspensions, it is assumed that the shearing is done in
 the xy plane, with x being the velocity direction and y being the
-velocity-gradient direction. In this case, one must use <A HREF = "fix_deform.html">fix
-deform</A> with the same rate of shear (erate).
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_lubricate.html">pair_style
-lubricate</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The default settings for the optional args are flagHI = 1 and flagVF =
-1.
-</P>
-<HR>
+velocity-gradient direction. In this case, one must use <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> with the same rate of shear (erate).</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_lubricate.html"><em>pair_style lubricate</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The default settings for the optional args are flagHI = 1 and flagVF =
+1.</p>
+<hr class="docutils" />
+<p id="ball"><strong>(Ball)</strong> Ball and Melrose, Physica A, 247, 444-472 (1997).</p>
+<p id="kumar"><strong>(Kumar)</strong> Kumar and Higdon, Phys Rev E, 82, 051401 (2010).</p>
+</div>
+</div>
 
-<A NAME = "Ball"></A>
 
-<P><B>(Ball)</B> Ball and Melrose, Physica A, 247, 444-472 (1997).
-</P>
-<A NAME = "Kumar"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Kumar)</B> Kumar and Higdon, Phys Rev E, 82, 051401 (2010).
-</P>
-</HTML>
+  <hr/>
+
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+    <p>
+        &copy; Copyright .
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diff --git a/doc/pair_meam.html b/doc/pair_meam.html
index 3a8f578f47..6899a0e485 100644
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+++ b/doc/pair_meam.html
@@ -1,176 +1,282 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>pair_style meam command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style meam 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style meam
+      
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+            <a href="Section_commands.html#comm">Commands</a>
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+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-meam-command">
+<span id="index-0"></span><h1>pair_style meam command<a class="headerlink" href="#pair-style-meam-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style meam
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style meam
 pair_coeff * * ../potentials/library.meam Si ../potentials/si.meam Si
-pair_coeff * * ../potentials/library.meam Ni Al NULL Ni Al Ni Ni 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>NOTE: The behavior of the MEAM potential for alloy systems has changed
+pair_coeff * * ../potentials/library.meam Ni Al NULL Ni Al Ni Ni
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<div class="admonition note">
+<p class="first admonition-title">Note</p>
+<p class="last">The behavior of the MEAM potential for alloy systems has changed
 as of November 2010; see description below of the mixture_ref_t
-parameter
-</P>
-<P>Style <I>meam</I> computes pairwise interactions for a variety of materials
+parameter</p>
+</div>
+<p>Style <em>meam</em> computes pairwise interactions for a variety of materials
 using modified embedded-atom method (MEAM) potentials
-<A HREF = "#Baskes">(Baskes)</A>.  Conceptually, it is an extension to the original
-<A HREF = "pair_eam.html">EAM potentials</A> which adds angular forces.  It is
+<a class="reference internal" href="#baskes"><span>(Baskes)</span></a>.  Conceptually, it is an extension to the original
+<a class="reference internal" href="pair_eam.html"><em>EAM potentials</em></a> which adds angular forces.  It is
 thus suitable for modeling metals and alloys with fcc, bcc, hcp and
 diamond cubic structures, as well as covalently bonded materials like
-silicon and carbon.
-</P>
-<P>In the MEAM formulation, the total energy E of a system of atoms is
-given by:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_meam.jpg">
-</CENTER>
-<P>where F is the embedding energy which is a function of the atomic
+silicon and carbon.</p>
+<p>In the MEAM formulation, the total energy E of a system of atoms is
+given by:</p>
+<img alt="_images/pair_meam.jpg" class="align-center" src="_images/pair_meam.jpg" />
+<p>where F is the embedding energy which is a function of the atomic
 electron density rho, and phi is a pair potential interaction.  The
 pair interaction is summed over all neighbors J of atom I within the
 cutoff distance.  As with EAM, the multi-body nature of the MEAM
 potential is a result of the embedding energy term.  Details of the
 computation of the embedding and pair energies, as implemented in
-LAMMPS, are given in <A HREF = "#Gullet">(Gullet)</A> and references therein.
-</P>
-<P>The various parameters in the MEAM formulas are listed in two files
-which are specified by the <A HREF = "pair_coeff.html">pair_coeff</A> command.
+LAMMPS, are given in <a class="reference internal" href="#gullet"><span>(Gullet)</span></a> and references therein.</p>
+<p>The various parameters in the MEAM formulas are listed in two files
+which are specified by the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command.
 These are ASCII text files in a format consistent with other MD codes
 that implement MEAM potentials, such as the serial DYNAMO code and
 Warp.  Several MEAM potential files with parameters for different
-materials are included in the "potentials" directory of the LAMMPS
-distribution with a ".meam" suffix.  All of these are parameterized in
-terms of LAMMPS <A HREF = "units.html">metal units</A>.
-</P>
-<P>Note that unlike for other potentials, cutoffs for MEAM potentials are
+materials are included in the &#8220;potentials&#8221; directory of the LAMMPS
+distribution with a &#8221;.meam&#8221; suffix.  All of these are parameterized in
+terms of LAMMPS <a class="reference internal" href="units.html"><em>metal units</em></a>.</p>
+<p>Note that unlike for other potentials, cutoffs for MEAM potentials are
 not set in the pair_style or pair_coeff command; they are specified in
-the MEAM potential files themselves.
-</P>
-<P>Only a single pair_coeff command is used with the <I>meam</I> style which
+the MEAM potential files themselves.</p>
+<p>Only a single pair_coeff command is used with the <em>meam</em> style which
 specifies two MEAM files and the element(s) to extract information
 for.  The MEAM elements are mapped to LAMMPS atom types by specifying
 N additional arguments after the 2nd filename in the pair_coeff
-command, where N is the number of LAMMPS atom types:
-</P>
-<UL><LI>MEAM library file
-<LI>Elem1, Elem2, ...
-<LI>MEAM parameter file
-<LI>N element names = mapping of MEAM elements to atom types 
-</UL>
-<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
-to specify the path for the potential files.
-</P>
-<P>As an example, the potentials/library.meam file has generic MEAM
+command, where N is the number of LAMMPS atom types:</p>
+<ul class="simple">
+<li>MEAM library file</li>
+<li>Elem1, Elem2, ...</li>
+<li>MEAM parameter file</li>
+<li>N element names = mapping of MEAM elements to atom types</li>
+</ul>
+<p>See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways
+to specify the path for the potential files.</p>
+<p>As an example, the potentials/library.meam file has generic MEAM
 settings for a variety of elements.  The potentials/sic.meam file has
 specific parameter settings for a Si and C alloy system.  If your
 LAMMPS simulation has 4 atoms types and you want the 1st 3 to be Si,
-and the 4th to be C, you would use the following pair_coeff command:
-</P>
-<PRE>pair_coeff * * library.meam Si C sic.meam Si Si Si C 
-</PRE>
-<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+and the 4th to be C, you would use the following pair_coeff command:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * library.meam Si C sic.meam Si Si Si C
+</pre></div>
+</div>
+<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The two filenames are for the library and parameter file respectively.
 The Si and C arguments (between the file names) are the two elements
 for which info will be extracted from the library file.  The first
 three trailing Si arguments map LAMMPS atom types 1,2,3 to the MEAM Si
 element.  The final C argument maps LAMMPS atom type 4 to the MEAM C
-element.
-</P>
-<P>If the 2nd filename is specified as NULL, no parameter file is read,
+element.</p>
+<p>If the 2nd filename is specified as NULL, no parameter file is read,
 which simply means the generic parameters in the library file are
 used.  Use of the NULL specification for the parameter file is
 discouraged for systems with more than a single element type
 (e.g. alloys), since the parameter file is expected to set element
 interaction terms that are not captured by the information in the
-library file.
-</P>
-<P>If a mapping value is specified as NULL, the mapping is not performed.
-This can be used when a <I>meam</I> potential is used as part of the
-<I>hybrid</I> pair style.  The NULL values are placeholders for atom types
-that will be used with other potentials.
-</P>
-<P>The MEAM library file provided with LAMMPS has the name
-potentials/library.meam.  It is the "meamf" file used by other MD
+library file.</p>
+<p>If a mapping value is specified as NULL, the mapping is not performed.
+This can be used when a <em>meam</em> potential is used as part of the
+<em>hybrid</em> pair style.  The NULL values are placeholders for atom types
+that will be used with other potentials.</p>
+<p>The MEAM library file provided with LAMMPS has the name
+potentials/library.meam.  It is the &#8220;meamf&#8221; file used by other MD
 codes.  Aside from blank and comment lines (start with #) which can
 appear anywhere, it is formatted as a series of entries, each of which
-has 19 parameters and can span multiple lines:
-</P>
-<P>elt, lat, z, ielement, atwt, alpha, b0, b1, b2, b3, alat, esub, asub,
-t0, t1, t2, t3, rozero, ibar
-</P>
-<P>The "elt" and "lat" parameters are text strings, such as elt = Si or
+has 19 parameters and can span multiple lines:</p>
+<p>elt, lat, z, ielement, atwt, alpha, b0, b1, b2, b3, alat, esub, asub,
+t0, t1, t2, t3, rozero, ibar</p>
+<p>The &#8220;elt&#8221; and &#8220;lat&#8221; parameters are text strings, such as elt = Si or
 Cu and lat = dia or fcc.  Because the library file is used by Fortran
 MD codes, these strings may be enclosed in single quotes, but this is
 not required.  The other numeric parameters match values in the
-formulas above.  The value of the "elt" string is what is used in the
+formulas above.  The value of the &#8220;elt&#8221; string is what is used in the
 pair_coeff command to identify which settings from the library file
 you wish to read in.  There can be multiple entries in the library
-file with the same "elt" value; LAMMPS reads the 1st matching entry it
-finds and ignores the rest.
-</P>
-<P>Other parameters in the MEAM library file correspond to single-element
-potential parameters:
-</P>
-<PRE>lat      = lattice structure of reference configuration
+file with the same &#8220;elt&#8221; value; LAMMPS reads the 1st matching entry it
+finds and ignores the rest.</p>
+<p>Other parameters in the MEAM library file correspond to single-element
+potential parameters:</p>
+<pre class="literal-block">
+lat      = lattice structure of reference configuration
 z        = number of nearest neighbors in the reference structure
 ielement = atomic number
 atwt     = atomic weight
 alat     = lattice constant of reference structure
 esub     = energy per atom (eV) in the reference structure at equilibrium
-asub     = "A" parameter for MEAM (see e.g. <A HREF = "#Baskes">(Baskes)</A>) 
-</PRE>
-<P>The alpha, b0, b1, b2, b3, t0, t1, t2, t3 parameters correspond to the
-standard MEAM parameters in the literature <A HREF = "#Baskes">(Baskes)</A> (the b
+asub     = &quot;A&quot; parameter for MEAM (see e.g. <a class="reference internal" href="#baskes"><span>(Baskes)</span></a>)
+</pre>
+<p>The alpha, b0, b1, b2, b3, t0, t1, t2, t3 parameters correspond to the
+standard MEAM parameters in the literature <a class="reference internal" href="#baskes"><span>(Baskes)</span></a> (the b
 parameters are the standard beta parameters).  The rozero parameter is
 an element-dependent density scaling that weights the reference
-background density (see e.g. equation 4.5 in <A HREF = "#Gullet">(Gullet)</A>) and
+background density (see e.g. equation 4.5 in <a class="reference internal" href="#gullet"><span>(Gullet)</span></a>) and
 is typically 1.0 for single-element systems.  The ibar parameter
 selects the form of the function G(Gamma) used to compute the electron
-density; options are
-</P>
-<PRE>   0 => G = sqrt(1+Gamma)
-   1 => G = exp(Gamma/2)
-   2 => not implemented 
-   3 => G = 2/(1+exp(-Gamma))
-   4 => G = sqrt(1+Gamma)
-  -5 => G = +-sqrt(abs(1+Gamma)) 
-</PRE>
-<P>If used, the MEAM parameter file contains settings that override or
+density; options are</p>
+<div class="highlight-python"><div class="highlight"><pre>0 =&gt; G = sqrt(1+Gamma)
+   1 =&gt; G = exp(Gamma/2)
+   2 =&gt; not implemented
+   3 =&gt; G = 2/(1+exp(-Gamma))
+   4 =&gt; G = sqrt(1+Gamma)
+  -5 =&gt; G = +-sqrt(abs(1+Gamma))
+</pre></div>
+</div>
+<p>If used, the MEAM parameter file contains settings that override or
 complement the library file settings.  Examples of such parameter
-files are in the potentials directory with a ".meam" suffix.  Their
+files are in the potentials directory with a &#8221;.meam&#8221; suffix.  Their
 format is the same as is read by other Fortran MD codes.  Aside from
 blank and comment lines (start with #) which can appear anywhere, each
 line has one of the following forms.  Each line can also have a
-trailing comment (starting with #) which is ignored.
-</P>
-<PRE>keyword = value
-keyword(I) = value
-keyword(I,J) = value
-keyword(I,J,K) = value 
-</PRE>
-<P>The recognized keywords are as follows:
-</P>
-<P>Ec, alpha, rho0, delta, lattce, attrac, repuls, nn2, Cmin, Cmax, rc, delr,
-augt1, gsmooth_factor, re
-</P>
-<P>where
-</P>
-<PRE>rc          = cutoff radius for cutoff function; default = 4.0
+trailing comment (starting with #) which is ignored.</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">keyword</span> <span class="o">=</span> <span class="n">value</span>
+<span class="n">keyword</span><span class="p">(</span><span class="n">I</span><span class="p">)</span> <span class="o">=</span> <span class="n">value</span>
+<span class="n">keyword</span><span class="p">(</span><span class="n">I</span><span class="p">,</span><span class="n">J</span><span class="p">)</span> <span class="o">=</span> <span class="n">value</span>
+<span class="n">keyword</span><span class="p">(</span><span class="n">I</span><span class="p">,</span><span class="n">J</span><span class="p">,</span><span class="n">K</span><span class="p">)</span> <span class="o">=</span> <span class="n">value</span>
+</pre></div>
+</div>
+<p>The recognized keywords are as follows:</p>
+<p>Ec, alpha, rho0, delta, lattce, attrac, repuls, nn2, Cmin, Cmax, rc, delr,
+augt1, gsmooth_factor, re</p>
+<p>where</p>
+<pre class="literal-block">
+rc          = cutoff radius for cutoff function; default = 4.0
 delr        = length of smoothing distance for cutoff function; default = 0.1
 rho0(I)     = relative density for element I (overwrites value
               read from meamf file)
@@ -181,32 +287,32 @@ alpha(I,J)  = alpha parameter for pair potential between I and J (can
               be computed from bulk modulus of reference structure
 re(I,J)     = equilibrium distance between I and J in the reference
               structure
-Cmax(I,J,K) = Cmax screening parameter when I-J pair is screened 
-              by K (I<=J); default = 2.8
-Cmin(I,J,K) = Cmin screening parameter when I-J pair is screened 
-              by K (I<=J); default = 2.0
+Cmax(I,J,K) = Cmax screening parameter when I-J pair is screened
+              by K (I&lt;=J); default = 2.8
+Cmin(I,J,K) = Cmin screening parameter when I-J pair is screened
+              by K (I&lt;=J); default = 2.0
 lattce(I,J) = lattice structure of I-J reference structure:
                 dia = diamond (interlaced fcc for alloy)
                 fcc = face centered cubic
                 bcc = body centered cubic
-                dim = dimer 
+                dim = dimer
                 b1  = rock salt (NaCl structure)
-		hcp = hexagonal close-packed
-		c11 = MoSi2 structure
-		l12 = Cu3Au structure (lower case L, followed by 12)
+             hcp = hexagonal close-packed
+             c11 = MoSi2 structure
+             l12 = Cu3Au structure (lower case L, followed by 12)
                 b2  = CsCl structure (interpenetrating simple cubic)
 nn2(I,J)    = turn on second-nearest neighbor MEAM formulation for
-              I-J pair (see for example <A HREF = "#Lee">(Lee)</A>).  
+              I-J pair (see for example <a class="reference internal" href="#lee"><span>(Lee)</span></a>).
                 0 = second-nearest neighbor formulation off
                 1 = second-nearest neighbor formulation on
                 default = 0
 attrac(I,J) = additional cubic attraction term in Rose energy I-J pair potential
-                default = 0            
+                default = 0
 repuls(I,J) = additional cubic repulsive term in Rose energy I-J pair potential
-                default = 0     
-zbl(I,J)    = blend the MEAM I-J pair potential with the ZBL potential for small 
-              atom separations <A HREF = "#ZBL">(ZBL)</A> 
-                default = 1       
+                default = 0
+zbl(I,J)    = blend the MEAM I-J pair potential with the ZBL potential for small
+              atom separations <a class="reference internal" href="pair_tersoff_zbl.html#zbl"><span>(ZBL)</span></a>
+                default = 1
 gsmooth_factor  = factor determining the length of the G-function smoothing
                   region; only significant for ibar=0 or ibar=4.
                       99.0 = short smoothing region, sharp step
@@ -216,7 +322,7 @@ augt1           = integer flag for whether to augment t1 parameter by
                   3/5*t3 to account for old vs. new meam formulations;
                     0 = don't augment t1
                     1 = augment t1
-                    default = 1 
+                    default = 1
 ialloy          = integer flag to use alternative averaging rule for t parameters,
                   for comparison with the DYNAMO MEAM code
                     0 = standard averaging (matches ialloy=0 in DYNAMO)
@@ -228,8 +334,8 @@ mixture_ref_t   = integer flag to use mixture average of t to compute the backgr
                   (see description and warning elsewhere in this doc page)
                     0 = do not use mixture averaging for t in the reference density
                     1 = use mixture averaging for t in the reference density
-                    default = 0 
-erose_form      = integer value to select the form of the Rose energy function 
+                    default = 0
+erose_form      = integer value to select the form of the Rose energy function
                   (see description below).
                     default = 0
 emb_lin_neg     = integer value to select embedding function for negative densities
@@ -239,30 +345,27 @@ emb_lin_neg     = integer value to select embedding function for negative densit
 bkgd_dyn        = integer value to select background density formula
                     0 = rho_bkgd = rho_ref_meam(a) (as in the reference structure)
                     1 = rho_bkgd = rho0_meam(a)*Z_meam(a) (matches DYNAMO)
-                    default = 0 
-</PRE>
-<P>Rc, delr, re are in distance units (Angstroms in the case of metal
+                    default = 0
+</pre>
+<p>Rc, delr, re are in distance units (Angstroms in the case of metal
 units).  Ec and delta are in energy units (eV in the case of metal
-units).
-</P>
-<P>Each keyword represents a quantity which is either a scalar, vector,
+units).</p>
+<p>Each keyword represents a quantity which is either a scalar, vector,
 2d array, or 3d array and must be specified with the correct
 corresponding array syntax.  The indices I,J,K each run from 1 to N
-where N is the number of MEAM elements being used.
-</P>
-<P>Thus these lines
-</P>
-<PRE>rho0(2) = 2.25
-alpha(1,2) = 4.37 
-</PRE>
-<P>set rho0 for the 2nd element to the value 2.25 and set alpha for the
-alloy interaction between elements 1 and 2 to 4.37.
-</P>
-<P>The augt1 parameter is related to modifications in the MEAM
+where N is the number of MEAM elements being used.</p>
+<p>Thus these lines</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">rho0</span><span class="p">(</span><span class="mi">2</span><span class="p">)</span> <span class="o">=</span> <span class="mf">2.25</span>
+<span class="n">alpha</span><span class="p">(</span><span class="mi">1</span><span class="p">,</span><span class="mi">2</span><span class="p">)</span> <span class="o">=</span> <span class="mf">4.37</span>
+</pre></div>
+</div>
+<p>set rho0 for the 2nd element to the value 2.25 and set alpha for the
+alloy interaction between elements 1 and 2 to 4.37.</p>
+<p>The augt1 parameter is related to modifications in the MEAM
 formulation of the partial electron density function.  In recent
 literature, an extra term is included in the expression for the
 third-order density in order to make the densities orthogonal (see for
-example <A HREF = "#Wang">(Wang)</A>, equation 3d); this term is included in the
+example <a class="reference internal" href="pair_polymorphic.html#wang"><span>(Wang)</span></a>, equation 3d); this term is included in the
 MEAM implementation in lammps.  However, in earlier published work
 this term was not included when deriving parameters, including most of
 those provided in the library.meam file included with lammps, and to
@@ -270,9 +373,8 @@ account for this difference the parameter t1 must be augmented by
 3/5*t3.  If augt1=1, the default, this augmentation is done
 automatically.  When parameter values are fit using the modified
 density function, as in more recent literature, augt1 should be set to
-0.
-</P>
-<P>The mixture_ref_t parameter is available to match results with those
+0.</p>
+<p>The mixture_ref_t parameter is available to match results with those
 of previous versions of lammps (before January 2011).  Newer versions
 of lammps, by default, use the single-element values of the t
 parameters to compute the background reference density.  This is the
@@ -282,102 +384,133 @@ reference density.  Setting mixture_ref_t=1 gives the old behavior.
 WARNING: using mixture_ref_t=1 will give results that are demonstrably
 incorrect for second-neighbor MEAM, and non-standard for
 first-neighbor MEAM; this option is included only for matching with
-previous versions of lammps and should be avoided if possible.
-</P>
-<P>The parameters attrac and repuls, along with the integer selection
+previous versions of lammps and should be avoided if possible.</p>
+<p>The parameters attrac and repuls, along with the integer selection
 parameter erose_form, can be used to modify the Rose energy function
 used to compute the pair potential.  This function gives the energy of
 the reference state as a function of interatomic spacing.  The form of
-this function is:
-</P>
-<PRE>astar = alpha * (r/re - 1.d0)
-if erose_form = 0: erose = -Ec*(1+astar+a3*(astar**3)/(r/re))*exp(-astar) 
+this function is:</p>
+<div class="highlight-python"><div class="highlight"><pre>astar = alpha * (r/re - 1.d0)
+if erose_form = 0: erose = -Ec*(1+astar+a3*(astar**3)/(r/re))*exp(-astar)
 if erose_form = 1: erose = -Ec*(1+astar+(-attrac+repuls/r)*(astar**3))*exp(-astar)
 if erose_form = 2: erose = -Ec*(1 +astar + a3*(astar**3))*exp(-astar)
-a3 = repuls, astar < 0
-a3 = attrac, astar >= 0 
-</PRE>
-<P>Most published MEAM parameter sets use the default values attrac=repulse=0. 
-Setting repuls=attrac=delta corresponds to the form used in several 
-recent published MEAM parameter sets, such as <A HREF = "#Vallone">(Vallone)</A>
-</P>
-<P>NOTE: The default form of the erose expression in LAMMPS was corrected
+a3 = repuls, astar &lt; 0
+a3 = attrac, astar &gt;= 0
+</pre></div>
+</div>
+<p>Most published MEAM parameter sets use the default values attrac=repulse=0.
+Setting repuls=attrac=delta corresponds to the form used in several
+recent published MEAM parameter sets, such as <span class="xref std std-ref">(Vallone)</span></p>
+<div class="admonition note">
+<p class="first admonition-title">Note</p>
+<p class="last">The default form of the erose expression in LAMMPS was corrected
 in March 2009.  The current version is correct, but may show different
 behavior compared with earlier versions of lammps with the attrac
 and/or repuls parameters are non-zero.  To obtain the previous default
 form, use erose_form = 1 (this form does not seem to appear in the
-literature).  An alternative form (see e.g. <A HREF = "#Lee2">(Lee2)</A>) is
-available using erose_form = 2.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, where types I and J correspond to
+literature).  An alternative form (see e.g. <a class="reference internal" href="#lee2"><span>(Lee2)</span></a>) is
+available using erose_form = 2.</p>
+</div>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, where types I and J correspond to
 two different element types, mixing is performed by LAMMPS with
 user-specifiable parameters as described above.  You never need to
-specify a pair_coeff command with I != J arguments for this style.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift, table, and tail options.
-</P>
-<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
-files</A>, since it is stored in potential files.  Thus, you
+specify a pair_coeff command with I != J arguments for this style.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift, table, and tail options.</p>
+<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files.  Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>This style is part of the MEAM package.  It is only enabled if LAMMPS
+script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This style is part of the MEAM package.  It is only enabled if LAMMPS
 was built with that package, which also requires the MEAM library be
-built and linked with LAMMPS.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_eam.html">pair_style eam</A>,
-<A HREF = "pair_meam_spline.html">pair_style meam/spline</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
-
-<A NAME = "Baskes"></A>
-
-<P><B>(Baskes)</B> Baskes, Phys Rev B, 46, 2727-2742 (1992).
-</P>
-<A NAME = "Gullet"></A>
-
-<P><B>(Gullet)</B> Gullet, Wagner, Slepoy, SANDIA Report 2003-8782 (2003).
-This report may be accessed on-line via <A HREF = "http://infoserve.sandia.gov/sand_doc/2003/038782.pdf">this link</A>.
-</P>
+built and linked with LAMMPS.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_eam.html"><em>pair_style eam</em></a>,
+<a class="reference internal" href="pair_meam_spline.html"><em>pair_style meam/spline</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="baskes"><strong>(Baskes)</strong> Baskes, Phys Rev B, 46, 2727-2742 (1992).</p>
+<p id="gullet"><strong>(Gullet)</strong> Gullet, Wagner, Slepoy, SANDIA Report 2003-8782 (2003).
+This report may be accessed on-line via <a class="reference external" href="http://infoserve.sandia.gov/sand_doc/2003/038782.pdf">this link</a>.</p>
+<p id="lee"><strong>(Lee)</strong> Lee, Baskes, Phys. Rev. B, 62, 8564-8567 (2000).</p>
+<p id="lee2"><strong>(Lee2)</strong> Lee, Baskes, Kim, Cho.  Phys. Rev. B, 64, 184102 (2001).</p>
+<p id="valone"><strong>(Valone)</strong> Valone, Baskes, Martin, Phys. Rev. B, 73, 214209 (2006).</p>
+<p id="wang"><strong>(Wang)</strong> Wang, Van Hove, Ross, Baskes, J. Chem. Phys., 121, 5410 (2004).</p>
+<p id="zbl"><strong>(ZBL)</strong> J.F. Ziegler, J.P. Biersack, U. Littmark, &#8220;Stopping and Ranges
+of Ions in Matter&#8221;, Vol 1, 1985, Pergamon Press.</p>
+</div>
+</div>
 
 
-<A NAME = "Lee"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Lee)</B> Lee, Baskes, Phys. Rev. B, 62, 8564-8567 (2000).
-</P>
-<A NAME = "Lee2"></A>
+  <hr/>
 
-<P><B>(Lee2)</B> Lee, Baskes, Kim, Cho.  Phys. Rev. B, 64, 184102 (2001).
-</P>
-<A NAME = "Valone"></A>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
 
-<P><B>(Valone)</B> Valone, Baskes, Martin, Phys. Rev. B, 73, 214209 (2006).
-</P>
-<A NAME = "Wang"></A>
+</footer>
 
-<P><B>(Wang)</B> Wang, Van Hove, Ross, Baskes, J. Chem. Phys., 121, 5410 (2004).
-</P>
-<A NAME = "ZBL"></A>
+        </div>
+      </div>
 
-<P><B>(ZBL)</B> J.F. Ziegler, J.P. Biersack, U. Littmark, "Stopping and Ranges
-of Ions in Matter", Vol 1, 1985, Pergamon Press.
-</P>
-</HTML>
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
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index e1a17d7b54..81357a61b4 100644
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@@ -1,152 +1,310 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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-
-
-<HR>
-
-<H3>pair_style meam/spline 
-</H3>
-<H3>pair_style meam/spline/omp 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style meam/spline 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style meam/spline
+      
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+            <a href="Section_commands.html#comm">Commands</a>
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+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-meam-spline">
+<h1>pair_style meam/spline<a class="headerlink" href="#pair-style-meam-spline" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-meam-spline-omp">
+<h1>pair_style meam/spline/omp<a class="headerlink" href="#pair-style-meam-spline-omp" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style meam/spline
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style meam/spline
 pair_coeff * * Ti.meam.spline Ti
-pair_coeff * * Ti.meam.spline Ti Ti Ti 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>meam/spline</I> style computes pairwise interactions for metals
+pair_coeff * * Ti.meam.spline Ti Ti Ti
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>meam/spline</em> style computes pairwise interactions for metals
 using a variant of modified embedded-atom method (MEAM) potentials
-<A HREF = "#Lenosky">(Lenosky)</A>.  The total energy E is given by
-</P>
-<CENTER><IMG SRC = "Eqs/pair_meam_spline.jpg">
-</CENTER>
-<P>where rho_i is the density at atom I, theta_jik is the angle between
+<a class="reference internal" href="pair_meam_sw_spline.html#lenosky"><span>(Lenosky)</span></a>.  The total energy E is given by</p>
+<img alt="_images/pair_meam_spline.jpg" class="align-center" src="_images/pair_meam_spline.jpg" />
+<p>where rho_i is the density at atom I, theta_jik is the angle between
 atoms J, I, and K centered on atom I. The five functions Phi, U, rho,
-f, and g are represented by cubic splines.
-</P>
-<P>The cutoffs and the coefficients for these spline functions are listed
+f, and g are represented by cubic splines.</p>
+<p>The cutoffs and the coefficients for these spline functions are listed
 in a parameter file which is specified by the
-<A HREF = "pair_coeff.html">pair_coeff</A> command.  Parameter files for different
-elements are included in the "potentials" directory of the LAMMPS
-distribution and have a ".meam.spline" file suffix.  All of these
-files are parameterized in terms of LAMMPS <A HREF = "units.html">metal units</A>.
-</P>
-<P>Note that unlike for other potentials, cutoffs for spline-based MEAM
+<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command.  Parameter files for different
+elements are included in the &#8220;potentials&#8221; directory of the LAMMPS
+distribution and have a &#8221;.meam.spline&#8221; file suffix.  All of these
+files are parameterized in terms of LAMMPS <a class="reference internal" href="units.html"><em>metal units</em></a>.</p>
+<p>Note that unlike for other potentials, cutoffs for spline-based MEAM
 potentials are not set in the pair_style or pair_coeff command; they
-are specified in the potential files themselves.
-</P>
-<P>Unlike the EAM pair style, which retrieves the atomic mass from the
+are specified in the potential files themselves.</p>
+<p>Unlike the EAM pair style, which retrieves the atomic mass from the
 potential file, the spline-based MEAM potentials do not include mass
-information; thus you need to use the <A HREF = "mass.html">mass</A> command to
-specify it.
-</P>
-<P>Only a single pair_coeff command is used with the <I>meam/spline</I> style
+information; thus you need to use the <a class="reference internal" href="mass.html"><em>mass</em></a> command to
+specify it.</p>
+<p>Only a single pair_coeff command is used with the <em>meam/spline</em> style
 which specifies a potential file with parameters for all needed
 elements.  These are mapped to LAMMPS atom types by specifying N
 additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:
-</P>
-<UL><LI>filename
-<LI>N element names = mapping of spline-based MEAM elements to atom types 
-</UL>
-<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
-to specify the path for the potential file.
-</P>
-<P>As an example, imagine the Ti.meam.spline file has values for Ti.  If
+where N is the number of LAMMPS atom types:</p>
+<ul class="simple">
+<li>filename</li>
+<li>N element names = mapping of spline-based MEAM elements to atom types</li>
+</ul>
+<p>See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways
+to specify the path for the potential file.</p>
+<p>As an example, imagine the Ti.meam.spline file has values for Ti.  If
 your LAMMPS simulation has 3 atoms types and they are all to be
 treated with this potentials, you would use the following pair_coeff
-command:
-</P>
-<PRE>pair_coeff * * Ti.meam.spline Ti Ti Ti 
-</PRE>
-<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+command:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * Ti.meam.spline Ti Ti Ti
+</pre></div>
+</div>
+<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The three Ti arguments map LAMMPS atom types 1,2,3 to the Ti element
 in the potential file.  If a mapping value is specified as NULL, the
-mapping is not performed.  This can be used when a <I>meam/spline</I>
-potential is used as part of the <I>hybrid</I> pair style.  The NULL values
+mapping is not performed.  This can be used when a <em>meam/spline</em>
+potential is used as part of the <em>hybrid</em> pair style.  The NULL values
 are placeholders for atom types that will be used with other
-potentials.
-</P>
-<P>IMPORTANT NOTE: The <I>meam/spline</I> style currently supports only
+potentials.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The <em>meam/spline</em> style currently supports only
 single-element MEAM potentials.  It may be extended for alloy systems
-in the future.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+in the future.</p>
+</div>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>The current version of this pair style does not support multiple
-element types or mixing.  It has been designed for pure elements only.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift, table, and tail options.
-</P>
-<P>The <I>meam/spline</I> pair style does not write its information to <A HREF = "restart.html">binary
-restart files</A>, since it is stored in an external
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>The current version of this pair style does not support multiple
+element types or mixing.  It has been designed for pure elements only.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift, table, and tail options.</p>
+<p>The <em>meam/spline</em> pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in an external
 potential parameter file.  Thus, you need to re-specify the pair_style
-and pair_coeff commands in an input script that reads a restart file.
-</P>
-<P>The <I>meam/spline</I> pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  They do not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>This pair style requires the <A HREF = "newton.html">newton</A> setting to be "on"
-for pair interactions.
-</P>
-<P>This pair style is only enabled if LAMMPS was built with the USER-MISC
-package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
-for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_meam.html">pair_style meam</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
-
-<A NAME = "Lenosky"></A>
-
-<P><B>(Lenosky)</B> Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter,
+and pair_coeff commands in an input script that reads a restart file.</p>
+<p>The <em>meam/spline</em> pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This pair style requires the <a class="reference internal" href="newton.html"><em>newton</em></a> setting to be &#8220;on&#8221;
+for pair interactions.</p>
+<p>This pair style is only enabled if LAMMPS was built with the USER-MISC
+package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
+for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_meam.html"><em>pair_style meam</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="lenosky"><strong>(Lenosky)</strong> Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter,
 Kress, Modelling Simulation Materials Science Enginerring, 8, 825
-(2000).
-</P>
-</HTML>
+(2000).</p>
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diff --git a/doc/pair_meam_sw_spline.html b/doc/pair_meam_sw_spline.html
index 391a28686d..c7ccbf8bd7 100644
--- a/doc/pair_meam_sw_spline.html
+++ b/doc/pair_meam_sw_spline.html
@@ -1,146 +1,303 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>pair_style meam/sw/spline 
-</H3>
-<H3>pair_style meam/sw/spline/omp 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style meam/sw/spline 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style meam/sw/spline
+      
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+            <a href="Section_commands.html#comm">Commands</a>
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+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-meam-sw-spline">
+<h1>pair_style meam/sw/spline<a class="headerlink" href="#pair-style-meam-sw-spline" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-meam-sw-spline-omp">
+<h1>pair_style meam/sw/spline/omp<a class="headerlink" href="#pair-style-meam-sw-spline-omp" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style meam/sw/spline
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style meam/sw/spline
 pair_coeff * * Ti.meam.sw.spline Ti
-pair_coeff * * Ti.meam.sw.spline Ti Ti Ti 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>meam/sw/spline</I> style computes pairwise interactions for metals
+pair_coeff * * Ti.meam.sw.spline Ti Ti Ti
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>meam/sw/spline</em> style computes pairwise interactions for metals
 using a variant of modified embedded-atom method (MEAM) potentials
-<A HREF = "#Lenosky">(Lenosky)</A> with an additional Stillinger-Weber (SW) term
-<A HREF = "#Stillinger">(Stillinger)</A> in the energy.  This form of the potential
+<a class="reference internal" href="#lenosky"><span>(Lenosky)</span></a> with an additional Stillinger-Weber (SW) term
+<a class="reference internal" href="pair_sw.html#stillinger"><span>(Stillinger)</span></a> in the energy.  This form of the potential
 was first proposed by Nicklas, Fellinger, and Park
-<A HREF = "#Nicklas">(Nicklas)</A>.  We refer to it as MEAM+SW.  The total energy E
-is given by
-</P>
-<CENTER><IMG SRC = "Eqs/pair_meam_sw_spline.jpg">
-</CENTER>
-<P>where rho_I is the density at atom I, theta_JIK is the angle between 
-atoms J, I, and K centered on atom I. The seven functions 
-Phi, F, G, U, rho, f, and g are represented by cubic splines.
-</P>
-<P>The cutoffs and the coefficients for these spline functions are listed
+<a class="reference internal" href="#nicklas"><span>(Nicklas)</span></a>.  We refer to it as MEAM+SW.  The total energy E
+is given by</p>
+<img alt="_images/pair_meam_sw_spline.jpg" class="align-center" src="_images/pair_meam_sw_spline.jpg" />
+<p>where rho_I is the density at atom I, theta_JIK is the angle between
+atoms J, I, and K centered on atom I. The seven functions
+Phi, F, G, U, rho, f, and g are represented by cubic splines.</p>
+<p>The cutoffs and the coefficients for these spline functions are listed
 in a parameter file which is specified by the
-<A HREF = "pair_coeff.html">pair_coeff</A> command.  Parameter files for different
-elements are included in the "potentials" directory of the LAMMPS
-distribution and have a ".meam.sw.spline" file suffix.  All of these
-files are parameterized in terms of LAMMPS <A HREF = "units.html">metal units</A>.
-</P>
-<P>Note that unlike for other potentials, cutoffs for spline-based
+<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command.  Parameter files for different
+elements are included in the &#8220;potentials&#8221; directory of the LAMMPS
+distribution and have a &#8221;.meam.sw.spline&#8221; file suffix.  All of these
+files are parameterized in terms of LAMMPS <a class="reference internal" href="units.html"><em>metal units</em></a>.</p>
+<p>Note that unlike for other potentials, cutoffs for spline-based
 MEAM+SW potentials are not set in the pair_style or pair_coeff
-command; they are specified in the potential files themselves.
-</P>
-<P>Unlike the EAM pair style, which retrieves the atomic mass from the
+command; they are specified in the potential files themselves.</p>
+<p>Unlike the EAM pair style, which retrieves the atomic mass from the
 potential file, the spline-based MEAM+SW potentials do not include
-mass information; thus you need to use the <A HREF = "mass.html">mass</A> command to
-specify it.
-</P>
-<P>Only a single pair_coeff command is used with the meam/sw/spline style
+mass information; thus you need to use the <a class="reference internal" href="mass.html"><em>mass</em></a> command to
+specify it.</p>
+<p>Only a single pair_coeff command is used with the meam/sw/spline style
 which specifies a potential file with parameters for all needed
 elements.  These are mapped to LAMMPS atom types by specifying N
 additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:
-</P>
-<UL><LI>filename
-<LI>N element names = mapping of spline-based MEAM+SW elements to atom types 
-</UL>
-<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
-to specify the path for the potential file.
-</P>
-<P>As an example, imagine the Ti.meam.sw.spline file has values for Ti.
+where N is the number of LAMMPS atom types:</p>
+<ul class="simple">
+<li>filename</li>
+<li>N element names = mapping of spline-based MEAM+SW elements to atom types</li>
+</ul>
+<p>See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways
+to specify the path for the potential file.</p>
+<p>As an example, imagine the Ti.meam.sw.spline file has values for Ti.
 If your LAMMPS simulation has 3 atoms types and they are all to be
 treated with this potential, you would use the following pair_coeff
-command:
-</P>
-<P>pair_coeff * * Ti.meam.sw.spline Ti Ti Ti
-</P>
-<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+command:</p>
+<p>pair_coeff * * Ti.meam.sw.spline Ti Ti Ti</p>
+<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The three Ti arguments map LAMMPS atom types 1,2,3 to the Ti element
 in the potential file. If a mapping value is specified as NULL, the
-mapping is not performed. This can be used when a <I>meam/sw/spline</I>
+mapping is not performed. This can be used when a <em>meam/sw/spline</em>
 potential is used as part of the hybrid pair style. The NULL values
 are placeholders for atom types that will be used with other
-potentials.
-</P>
-<P>IMPORTANT NOTE: The <I>meam/sw/spline</I> style currently supports only
+potentials.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The <em>meam/sw/spline</em> style currently supports only
 single-element MEAM+SW potentials.  It may be extended for alloy
-systems in the future.
-</P>
-<P>Example input scripts that use this pair style are provided
-in the examples/USER/misc/meam_sw_spline directory.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>The pair style does not support multiple element types or mixing. 
-It has been designed for pure elements only.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift, table, and tail options.
-</P>
-<P>The <I>meam/sw/spline</I> pair style does not write its information to
-<A HREF = "restart.html">binary restart files</A>, since it is stored in an external
+systems in the future.</p>
+</div>
+<p>Example input scripts that use this pair style are provided
+in the examples/USER/misc/meam_sw_spline directory.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>The pair style does not support multiple element types or mixing.
+It has been designed for pure elements only.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift, table, and tail options.</p>
+<p>The <em>meam/sw/spline</em> pair style does not write its information to
+<a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in an external
 potential parameter file.  Thus, you need to re-specify the pair_style
-and pair_coeff commands in an input script that reads a restart file.
-</P>
-<P>The <I>meam/sw/spline</I> pair style can only be used via the <I>pair</I>
-keyword of the <A HREF = "run_style.html">run_style respa</A> command.  They do not
-support the <I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>This pair style requires the <A HREF = "newton.html">newton</A> setting to be "on"
-for pair interactions.
-</P>
-<P>This pair style is only enabled if LAMMPS was built with the USER-MISC package.
-See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_meam.html">pair_style meam</A>,
-<A HREF = "pair_meam_spline.html">pair_style meam/spline</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
-
-<A NAME = "Lenosky"></A>
-
-<P><B>(Lenosky)</B> Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter,
-Kress, Modell. Simul. Mater. Sci. Eng. 8, 825 (2000).
-</P>
-<A NAME = "Stillinger"></A>
-
-<P><B>(Stillinger)</B> Stillinger, Weber, Phys. Rev. B 31, 5262 (1985).
-</P>
-<A NAME = "Nicklas"></A>
-
-<P><B>(Nicklas)</B> 
+and pair_coeff commands in an input script that reads a restart file.</p>
+<p>The <em>meam/sw/spline</em> pair style can only be used via the <em>pair</em>
+keyword of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not
+support the <em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This pair style requires the <a class="reference internal" href="newton.html"><em>newton</em></a> setting to be &#8220;on&#8221;
+for pair interactions.</p>
+<p>This pair style is only enabled if LAMMPS was built with the USER-MISC package.
+See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_meam.html"><em>pair_style meam</em></a>,
+<a class="reference internal" href="pair_meam_spline.html"><em>pair_style meam/spline</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="lenosky"><strong>(Lenosky)</strong> Lenosky, Sadigh, Alonso, Bulatov, de la Rubia, Kim, Voter,
+Kress, Modell. Simul. Mater. Sci. Eng. 8, 825 (2000).</p>
+<p id="stillinger"><strong>(Stillinger)</strong> Stillinger, Weber, Phys. Rev. B 31, 5262 (1985).</p>
+<p id="nicklas"><strong>(Nicklas)</strong>
 The spline-based MEAM+SW format was first devised and used to develop
 potentials for bcc transition metals by Jeremy Nicklas, Michael Fellinger,
-and Hyoungki Park at The Ohio State University.
-</P>
-</HTML>
+and Hyoungki Park at The Ohio State University.</p>
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diff --git a/doc/pair_mie.html b/doc/pair_mie.html
index e5207cb232..e2e1d1c1a8 100644
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+++ b/doc/pair_mie.html
@@ -1,107 +1,273 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>pair_style mie/cut command 
-</H3>
-<H3>pair_style mie/cut/gpu command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style mie/cut cutoff 
-</PRE>
-<UL><LI>cutoff = global cutoff for mie/cut interactions (distance units) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style mie/cut 10.0
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
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+      
+    <li>pair_style mie/cut command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-mie-cut-command">
+<span id="index-0"></span><h1>pair_style mie/cut command<a class="headerlink" href="#pair-style-mie-cut-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-mie-cut-gpu-command">
+<h1>pair_style mie/cut/gpu command<a class="headerlink" href="#pair-style-mie-cut-gpu-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style mie/cut cutoff
+</pre></div>
+</div>
+<ul class="simple">
+<li>cutoff = global cutoff for mie/cut interactions (distance units)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style mie/cut 10.0
 pair_coeff 1 1 0.72 3.40 23.00 6.66
 pair_coeff 2 2 0.30 3.55 12.65 6.00
-pair_coeff 1 2 0.46 3.32 16.90 6.31 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>mie/cut</I> style computes the Mie potential, given by
-</P>
-<CENTER><IMG SRC = "Eqs/pair_mie.jpg">
-</CENTER>
-<P>Rc is the cutoff and C is a function that depends on the repulsive and 
-attractive exponents, given by:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_mie2.jpg">
-</CENTER>
-<P>Note that for 12/6 exponents, C is equal to 4 and the formula is the
-same as the standard Lennard-Jones potential.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+pair_coeff 1 2 0.46 3.32 16.90 6.31
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>mie/cut</em> style computes the Mie potential, given by</p>
+<img alt="_images/pair_mie.jpg" class="align-center" src="_images/pair_mie.jpg" />
+<p>Rc is the cutoff and C is a function that depends on the repulsive and
+attractive exponents, given by:</p>
+<img alt="_images/pair_mie2.jpg" class="align-center" src="_images/pair_mie2.jpg" />
+<p>Note that for 12/6 exponents, C is equal to 4 and the formula is the
+same as the standard Lennard-Jones potential.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands, or by mixing as described below:
-</P>
-<UL><LI>epsilon (energy units)
-<LI>sigma (distance units)
-<LI>gammaR
-<LI>gammaA
-<LI>cutoff (distance units) 
-</UL>
-<P>The last coefficient is optional.  If not specified, the global 
-cutoff specified in the pair_style command is used.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands, or by mixing as described below:</p>
+<ul class="simple">
+<li>epsilon (energy units)</li>
+<li>sigma (distance units)</li>
+<li>gammaR</li>
+<li>gammaA</li>
+<li>cutoff (distance units)</li>
+</ul>
+<p>The last coefficient is optional.  If not specified, the global
+cutoff specified in the pair_style command is used.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distance for all of the mie/cut pair styles can be mixed.
 If not explicity defined, both the repulsive and attractive gamma
 exponents for different atoms will be calculated following the same
 mixing rule defined for distances.  The default mix value is
-<I>geometric</I>. See the "pair_modify" command for details.
-</P>
-<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> shift
-option for the energy of the pair interaction.
-</P>
-<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> tail
+<em>geometric</em>. See the &#8220;pair_modify&#8221; command for details.</p>
+<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
+option for the energy of the pair interaction.</p>
+<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> tail
 option for adding a long-range tail correction to the energy and
-pressure of the pair interaction.
-</P>
-<P>This pair style writes its information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-</P>
-<P>This pair style supports the use of the <I>inner</I>, <I>middle</I>, and <I>outer</I>
-keywords of the <A HREF = "run_style.html">run_style respa</A> command, meaning the
+pressure of the pair interaction.</p>
+<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.</p>
+<p>This pair style supports the use of the <em>inner</em>, <em>middle</em>, and <em>outer</em>
+keywords of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command, meaning the
 pairwise forces can be partitioned by distance at different levels of
-the rRESPA hierarchy.  See the <A HREF = "run_style.html">run_style</A> command for
-details.
-</P>
-<HR>
+the rRESPA hierarchy.  See the <a class="reference internal" href="run_style.html"><em>run_style</em></a> command for
+details.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="mie"><strong>(Mie)</strong> G. Mie, Ann Phys, 316, 657 (1903).</p>
+<p id="avendano"><strong>(Avendano)</strong> C. Avendano, T. Lafitte, A. Galindo, C. S. Adjiman,
+G. Jackson, E. Muller, J Phys Chem B, 115, 11154 (2011).</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
 
-<A NAME = "Mie"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Mie)</B> G. Mie, Ann Phys, 316, 657 (1903).
-</P>
-<A NAME = "Avendano"></A>
+  <hr/>
 
-<P><B>(Avendano)</B> C. Avendano, T. Lafitte, A. Galindo, C. S. Adjiman,
-G. Jackson, E. Muller, J Phys Chem B, 115, 11154 (2011).
-</P>
-</HTML>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
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diff --git a/doc/pair_modify.html b/doc/pair_modify.html
index f6013a430e..1bf713ad94 100644
--- a/doc/pair_modify.html
+++ b/doc/pair_modify.html
@@ -1,130 +1,238 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>pair_modify command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_modify keyword values ... 
-</PRE>
-<UL><LI>one or more keyword/value pairs may be listed 
-
-<LI>keyword = <I>pair</I> or <I>special</I> or <I>shift</I> or <I>mix</I> or <I>table</I> or <I>table/disp</I> or <I>tabinner</I> or <I>tabinner/disp</I> or <I>tail</I> or <I>compute</I> 
-
-<PRE>  <I>pair</I> values = sub-style N special which w1 wt2 wt3
-    sub-style = sub-style of <A HREF = "pair_hybrid.html">pair hybrid</A>
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_modify command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-modify-command">
+<span id="index-0"></span><h1>pair_modify command<a class="headerlink" href="#pair-modify-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_modify keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>one or more keyword/value pairs may be listed</li>
+<li>keyword = <em>pair</em> or <em>special</em> or <em>shift</em> or <em>mix</em> or <em>table</em> or <em>table/disp</em> or <em>tabinner</em> or <em>tabinner/disp</em> or <em>tail</em> or <em>compute</em></li>
+</ul>
+<pre class="literal-block">
+<em>pair</em> values = sub-style N special which w1 wt2 wt3
+    sub-style = sub-style of <a class="reference internal" href="pair_hybrid.html"><em>pair hybrid</em></a>
     N = which instance of sub-style (only if sub-style is used multiple times)
-  <I>special</I> values = flavor w1 w2 w3
-    flavor = <I>lj/coul</I> or <I>lj</I> or <I>coul</I>
+  <em>special</em> values = flavor w1 w2 w3
+    flavor = <em>lj/coul</em> or <em>lj</em> or <em>coul</em>
     w1,w2,w3 = weights from 0.0 to 1.0 inclusive
-  <I>mix</I> value = <I>geometric</I> or <I>arithmetic</I> or <I>sixthpower</I>
-  <I>shift</I> value = <I>yes</I> or <I>no</I>
-  <I>table</I> value = N
+  <em>mix</em> value = <em>geometric</em> or <em>arithmetic</em> or <em>sixthpower</em>
+  <em>shift</em> value = <em>yes</em> or <em>no</em>
+  <em>table</em> value = N
     2^N = # of values in table
-  <I>table/disp</I> value = N
+  <em>table/disp</em> value = N
     2^N = # of values in table
-  <I>tabinner</I> value = cutoff
+  <em>tabinner</em> value = cutoff
     cutoff = inner cutoff at which to begin table (distance units)
-  <I>tabinner/disp</I> value = cutoff
+  <em>tabinner/disp</em> value = cutoff
     cutoff = inner cutoff at which to begin table (distance units)
-  <I>tail</I> value = <I>yes</I> or <I>no</I>
-  <I>compute</I> value = <I>yes</I> or <I>no</I> 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_modify shift yes mix geometric
+  <em>tail</em> value = <em>yes</em> or <em>no</em>
+  <em>compute</em> value = <em>yes</em> or <em>no</em>
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_modify shift yes mix geometric
 pair_modify tail yes
-pair_modify table 12 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Modify the parameters of the currently defined pair style.  Not all
-parameters are relevant to all pair styles.
-</P>
-<P>If used, the <I>pair</I> keyword must appear first in the list of keywords.
-It can only be used with the <A HREF = "pair_hybrid.html">hybrid and
-hybrid/overlay</A> pair styles.  It means that all the
+pair_modify table 12
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Modify the parameters of the currently defined pair style.  Not all
+parameters are relevant to all pair styles.</p>
+<p>If used, the <em>pair</em> keyword must appear first in the list of keywords.
+It can only be used with the <a class="reference internal" href="pair_hybrid.html"><em>hybrid and hybrid/overlay</em></a> pair styles.  It means that all the
 following parameters will only be modified for the specified
 sub-style.  If the sub-style is defined multiple times, then an
-additional numeric argument <I>N</I> must also be specified, which is a
+additional numeric argument <em>N</em> must also be specified, which is a
 number from 1 to M where M is the number of times the sub-style was
-listed in the <A HREF = "pair_hybrid.html">pair_style hybrid</A> command.  The extra
+listed in the <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a> command.  The extra
 number indicates which instance of the sub-style the remaining
-keywords will be applied to.  Note that if the <I>pair</I> keyword is not
-used, and the pair style is <I>hybrid</I> or <I>hybrid/overlay</I>, then all the
-specified keywords will be applied to all sub-styles.
-</P>
-<P>If used, the <I>special</I> keyword must appear second in the list of
-keywords, and must follow the <I>pair</I> keyword.  Like the <I>pair</I>
-keyword, it also can only be used with the <A HREF = "pair_hybrid.html">hybrid and
-hybrid/overlay</A> pair styles.  Its parameters are
-similar to the <A HREF = "special_bonds.html">special_bonds</A> command, and it
+keywords will be applied to.  Note that if the <em>pair</em> keyword is not
+used, and the pair style is <em>hybrid</em> or <em>hybrid/overlay</em>, then all the
+specified keywords will be applied to all sub-styles.</p>
+<p>If used, the <em>special</em> keyword must appear second in the list of
+keywords, and must follow the <em>pair</em> keyword.  Like the <em>pair</em>
+keyword, it also can only be used with the <a class="reference internal" href="pair_hybrid.html"><em>hybrid and hybrid/overlay</em></a> pair styles.  Its parameters are
+similar to the <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command, and it
 overrides the special_bond settings for the specified sub-style.  More
-details are given below.
-</P>
-<P>The <I>mix</I> keyword affects pair coefficients for interactions between
+details are given below.</p>
+<p>The <em>mix</em> keyword affects pair coefficients for interactions between
 atoms of type I and J, when I != J and the coefficients are not
 explicitly set in the input script.  Note that coefficients for I = J
 must be set explicitly, either in the input script via the
-"pair_coeff" command or in the "Pair Coeffs" section of the <A HREF = "read_data.html">data
-file</A>.  For some pair styles it is not necessary to
-specify coefficients when I != J, since a "mixing" rule will create
-them from the I,I and J,J settings.  The pair_modify <I>mix</I> value
+&#8220;pair_coeff&#8221; command or in the &#8220;Pair Coeffs&#8221; section of the <a class="reference internal" href="read_data.html"><em>data file</em></a>.  For some pair styles it is not necessary to
+specify coefficients when I != J, since a &#8220;mixing&#8221; rule will create
+them from the I,I and J,J settings.  The pair_modify <em>mix</em> value
 determines what formulas are used to compute the mixed coefficients.
-In each case, the cutoff distance is mixed the same way as sigma.
-</P>
-<P>Note that not all pair styles support mixing.  Also, some mix options
+In each case, the cutoff distance is mixed the same way as sigma.</p>
+<p>Note that not all pair styles support mixing.  Also, some mix options
 are not available for certain pair styles.  See the doc page for
 individual pair styles for those restrictions.  Note also that the
-<A HREF = "pair_coeff.html">pair_coeff</A> command also can be to directly set
+<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command also can be to directly set
 coefficients for a specific I != J pairing, in which case no mixing is
-performed.
-</P>
-<P>mix <I>geometric</I>
-</P>
-<PRE>epsilon_ij = sqrt(epsilon_i * epsilon_j)
-sigma_ij = sqrt(sigma_i * sigma_j) 
-</PRE>
-<P>mix <I>arithmetic</I>
-</P>
-<PRE>epsilon_ij = sqrt(epsilon_i * epsilon_j)
-sigma_ij = (sigma_i + sigma_j) / 2 
-</PRE>
-<P>mix <I>sixthpower</I>
-</P>
-<PRE>epsilon_ij = (2 * sqrt(epsilon_i*epsilon_j) * sigma_i^3 * sigma_j^3) /
+performed.</p>
+<p>mix <em>geometric</em></p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">epsilon_ij</span> <span class="o">=</span> <span class="n">sqrt</span><span class="p">(</span><span class="n">epsilon_i</span> <span class="o">*</span> <span class="n">epsilon_j</span><span class="p">)</span>
+<span class="n">sigma_ij</span> <span class="o">=</span> <span class="n">sqrt</span><span class="p">(</span><span class="n">sigma_i</span> <span class="o">*</span> <span class="n">sigma_j</span><span class="p">)</span>
+</pre></div>
+</div>
+<p>mix <em>arithmetic</em></p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">epsilon_ij</span> <span class="o">=</span> <span class="n">sqrt</span><span class="p">(</span><span class="n">epsilon_i</span> <span class="o">*</span> <span class="n">epsilon_j</span><span class="p">)</span>
+<span class="n">sigma_ij</span> <span class="o">=</span> <span class="p">(</span><span class="n">sigma_i</span> <span class="o">+</span> <span class="n">sigma_j</span><span class="p">)</span> <span class="o">/</span> <span class="mi">2</span>
+</pre></div>
+</div>
+<p>mix <em>sixthpower</em></p>
+<div class="highlight-python"><div class="highlight"><pre>epsilon_ij = (2 * sqrt(epsilon_i*epsilon_j) * sigma_i^3 * sigma_j^3) /
              (sigma_i^6 + sigma_j^6)
-sigma_ij = ((sigma_i**6 + sigma_j**6) / 2) ^ (1/6) 
-</PRE>
-<P>The <I>shift</I> keyword determines whether a Lennard-Jones potential is
+sigma_ij = ((sigma_i**6 + sigma_j**6) / 2) ^ (1/6)
+</pre></div>
+</div>
+<p>The <em>shift</em> keyword determines whether a Lennard-Jones potential is
 shifted at its cutoff to 0.0.  If so, this adds an energy term to each
 pairwise interaction which will be included in the thermodynamic
 output, but does not affect pair forces or atom trajectories.  See the
 doc page for individual pair styles to see which ones support this
-option.
-</P>
-<P>The <I>table</I> and <I>table/disp</I> keywords apply to pair styles with a
+option.</p>
+<p>The <em>table</em> and <em>table/disp</em> keywords apply to pair styles with a
 long-range Coulombic term or long-range dispersion term respectively;
 see the doc page for individual styles to see which potentials support
 these options.  If N is non-zero, a table of length 2^N is
 pre-computed for forces and energies, which can shrink their
 computational cost by up to a factor of 2.  The table is indexed via a
-bit-mapping technique <A HREF = "#Wolff">(Wolff)</A> and a linear interpolation is
+bit-mapping technique <a class="reference internal" href="pair_table.html#wolff"><span>(Wolff)</span></a> and a linear interpolation is
 performed between adjacent table values.  In our experiments with
 different table styles (lookup, linear, spline), this method typically
-gave the best performance in terms of speed and accuracy.
-</P>
-<P>The choice of table length is a tradeoff in accuracy versus speed.  A
+gave the best performance in terms of speed and accuracy.</p>
+<p>The choice of table length is a tradeoff in accuracy versus speed.  A
 larger N yields more accurate force computations, but requires more
 memory which can slow down the computation due to cache misses.  A
 reasonable value of N is between 8 and 16.  The default value of 12
@@ -133,110 +241,106 @@ no-table (N = 0) option.  For N = 0, forces and energies are computed
 directly, using a polynomial fit for the needed erfc() function
 evaluation, which is what earlier versions of LAMMPS did.  Values
 greater than 16 typically slow down the simulation and will not
-improve accuracy; values from 1 to 8 give unreliable results.
-</P>
-<P>The <I>tabinner</I> and <I>tabinner/disp</I> keywords set an inner cutoff above
+improve accuracy; values from 1 to 8 give unreliable results.</p>
+<p>The <em>tabinner</em> and <em>tabinner/disp</em> keywords set an inner cutoff above
 which the pairwise computation is done by table lookup (if tables are
 invoked), for the corresponding Coulombic and dispersion tables
-discussed with the <I>table</I> and <I>table/disp</I> keywords.  The smaller the
+discussed with the <em>table</em> and <em>table/disp</em> keywords.  The smaller the
 cutoff is set, the less accurate the table becomes (for a given number
 of table values), which can require use of larger tables.  The default
 cutoff value is sqrt(2.0) distance units which means nearly all
 pairwise interactions are computed via table lookup for simulations
-with "real" units, but some close pairs may be computed directly
-(non-table) for simulations with "lj" units.
-</P>
-<P>When the <I>tail</I> keyword is set to <I>yes</I>, certain pair styles will add
-a long-range VanderWaals tail "correction" to the energy and pressure.
+with &#8220;real&#8221; units, but some close pairs may be computed directly
+(non-table) for simulations with &#8220;lj&#8221; units.</p>
+<p>When the <em>tail</em> keyword is set to <em>yes</em>, certain pair styles will add
+a long-range VanderWaals tail &#8220;correction&#8221; to the energy and pressure.
 These corrections are bookkeeping terms which do not affect dynamics,
 unless a constant-pressure simulation is being performed.  See the doc
 page for individual styles to see which support this option.  These
 corrections are included in the calculation and printing of
-thermodynamic quantities (see the <A HREF = "thermo_style.html">thermo_style</A>
+thermodynamic quantities (see the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a>
 command).  Their effect will also be included in constant NPT or NPH
 simulations where the pressure influences the simulation box
-dimensions (e.g. the <A HREF = "fix_nh.html">fix npt</A> and <A HREF = "fix_nh.html">fix nph</A>
+dimensions (e.g. the <a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> and <a class="reference internal" href="fix_nh.html"><em>fix nph</em></a>
 commands).  The formulas used for the long-range corrections come from
-equation 5 of <A HREF = "#Sun">(Sun)</A>.
-</P>
-<P>IMPORTANT NOTE: The tail correction terms are computed at the
+equation 5 of <a class="reference internal" href="#sun"><span>(Sun)</span></a>.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The tail correction terms are computed at the
 beginning of each run, using the current atom counts of each atom
 type.  If atoms are deleted (or lost) or created during a simulation,
-e.g. via the <A HREF = "fix_gcmc.html">fix gcmc</A> command, the correction factors
+e.g. via the <a class="reference internal" href="fix_gcmc.html"><em>fix gcmc</em></a> command, the correction factors
 are not re-computed.  If you expect the counts to change dramatically,
 you can break a run into a series of shorter runs so that the
-correction factors are re-computed more frequently.
-</P>
-<P>Several additional assumptions are inherent in using tail corrections,
-including the following:
-</P>
-<UL><LI>The simulated system is a 3d bulk homogeneous liquid. This option
+correction factors are re-computed more frequently.</p>
+</div>
+<p>Several additional assumptions are inherent in using tail corrections,
+including the following:</p>
+<ul class="simple">
+<li>The simulated system is a 3d bulk homogeneous liquid. This option
 should not be used for systems that are non-liquid, 2d, have a slab
-geometry (only 2d periodic), or inhomogeneous. 
-
-<LI>G(r), the radial distribution function (rdf), is unity beyond the
+geometry (only 2d periodic), or inhomogeneous.</li>
+<li>G(r), the radial distribution function (rdf), is unity beyond the
 cutoff, so a fairly large cutoff should be used (i.e. 2.5 sigma for an
 LJ fluid), and it is probably a good idea to verify this assumption by
 checking the rdf.  The rdf is not exactly unity beyond the cutoff for
 each pair of interaction types, so the tail correction is necessarily
-an approximation. 
-
-<P>The tail corrections are computed at the beginning of each simulation
+an approximation.</li>
+</ul>
+<p>The tail corrections are computed at the beginning of each simulation
 run.  If the number of atoms changes during the run, e.g. due to atoms
-leaving the simulation domain, or use of the <A HREF = "fix_gcmc.html">fix gcmc</A>
+leaving the simulation domain, or use of the <a class="reference internal" href="fix_gcmc.html"><em>fix gcmc</em></a>
 command, then the corrections are not updates to relect the changed
 atom count.  If this is a large effect in your simulation, you should
 break the long run into several short runs, so that the correction
-factors are re-computed multiple times.
-</P>
-<LI>Thermophysical properties obtained from calculations with this option
+factors are re-computed multiple times.</p>
+<ul class="simple">
+<li>Thermophysical properties obtained from calculations with this option
 enabled will not be thermodynamically consistent with the truncated
 force-field that was used.  In other words, atoms do not feel any LJ
 pair interactions beyond the cutoff, but the energy and pressure
 reported by the simulation include an estimated contribution from
-those interactions. 
-</UL>
-<P>The <I>compute</I> keyword allows pairwise computations to be turned off,
-even though a <A HREF = "pair_style.html">pair_style</A> is defined.  This is not
+those interactions.</li>
+</ul>
+<p>The <em>compute</em> keyword allows pairwise computations to be turned off,
+even though a <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> is defined.  This is not
 useful for running a real simulation, but can be useful for debugging
-purposes or for performing a <A HREF = "rerun.html">rerun</A> simulation, when you
+purposes or for performing a <a class="reference internal" href="rerun.html"><em>rerun</em></a> simulation, when you
 only wish to compute partial forces that do not include the pairwise
-contribution.
-</P>
-<P>Two examples are as follows.  First, this option allows you to perform
-a simulation with <A HREF = "pair_hybrid.html">pair_style hybrid</A> with only a
+contribution.</p>
+<p>Two examples are as follows.  First, this option allows you to perform
+a simulation with <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a> with only a
 subset of the hybrid sub-styles enabled.  Second, this option allows
 you to perform a simulation with only long-range interactions but no
 short-range pairwise interactions.  Doing this by simply not defining
 a pair style will not work, because the
-<A HREF = "kspace_style.html">kspace_style</A> command requires a Kspace-compatible
-pair style be defined.
-</P>
-<HR>
-
-<H5>Use of <I>special</I> keyword 
-</H5>
-<P>The <I>special</I> keyword requires 4 values similar to those specified
-with the <A HREF = "special_bonds.html">special_bonds</A> command, <I>flavor</I> and
-w1,w2,w3.  The <I>flavor</I> argument can be <I>lj</I> to change the
-Lennard-Jones settings, <I>coul</I> to change the Coulombic settings, or
-<I>lj/coul</I> to change both to the same set of 3 values.  The w1,w2,w3
+<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command requires a Kspace-compatible
+pair style be defined.</p>
+<hr class="docutils" />
+<div class="section" id="use-of-special-keyword">
+<h3>Use of <em>special</em> keyword<a class="headerlink" href="#use-of-special-keyword" title="Permalink to this headline">¶</a></h3>
+<p>The <em>special</em> keyword requires 4 values similar to those specified
+with the <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command, <em>flavor</em> and
+w1,w2,w3.  The <em>flavor</em> argument can be <em>lj</em> to change the
+Lennard-Jones settings, <em>coul</em> to change the Coulombic settings, or
+<em>lj/coul</em> to change both to the same set of 3 values.  The w1,w2,w3
 values are numeric weights from 0.0 to 1.0 inclusive, for the 1-2,
-1-3, and 1-4 bond topology neighbors.  For example, these commands
-</P>
-<PRE>special_bonds lj/coul 0.0 0.0 0.1
+1-3, and 1-4 bond topology neighbors.  For example, these commands</p>
+<div class="highlight-python"><div class="highlight"><pre>special_bonds lj/coul 0.0 0.0 0.1
 pair_hybrid lj/charmm/coul/long 8.0 10.0 lj/cut/coul/long 10.0
 pair_modify pair lj/charmm/coul/long special lj/coul 0.0 0.0 0.0
 pair_modify pair lj/cut/coul/long special lj 0.0 0.0 0.5
-pair_modify pair lj/cut/coul/long special coul 0.0 0.0 0.8333 
-</PRE>
-<P>show how to use both the CHARMM and AMBER force fields in a single
+pair_modify pair lj/cut/coul/long special coul 0.0 0.0 0.8333
+</pre></div>
+</div>
+<p>show how to use both the CHARMM and AMBER force fields in a single
 simulation.  The first pair modify command sets the special bonds to
 CHARMM values (all 0.0).  The last 2 pair modify commands set the
-standard AMBER values for LJ and Coulombic weights.
-</P>
-<P>IMPORTANT NOTE: The global settings specified by the
-<A HREF = "special_bonds.html">special_bonds</A> command affect the construction of
+standard AMBER values for LJ and Coulombic weights.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The global settings specified by the
+<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command affect the construction of
 neighbor lists.  Weights of 0.0 (for 1-2, 1-3, or 1-4 neighbors)
 exclude those pairs from the neighbor list entirely.  Weights of 1.0
 store the neighbor with no weighting applied.  The format of the
@@ -245,36 +349,95 @@ non-zero or non-one value.  Thus an error is generated if the new
 sub-style value is not 0.0 (or 1.0) when the global setting is 0.0 (or
 1.0).  Note that as in the example above, the global factor can simply
 be set a value other than 0.0 or 1.0, then overridden by any of the
-sub-styles with a value that is 0.0 or 1.0.
-</P>
-<HR>
+sub-styles with a value that is 0.0 or 1.0.</p>
+</div>
+</div>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+<p>You cannot use <em>shift</em> yes with <em>tail</em> yes, since those are
+conflicting options.  You cannot use <em>tail</em> yes with 2d simulations.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_style.html"><em>pair_style</em></a>, <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>,
+<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are mix = geometric, shift = no, table = 12,
+tabinner = sqrt(2.0), tail = no, and compute = yes.</p>
+<p>Note that some pair styles perform mixing, but only a certain style of
+mixing.  See the doc pages for individual pair styles for details.</p>
+<hr class="docutils" />
+<p id="wolff"><strong>(Wolff)</strong> Wolff and Rudd, Comp Phys Comm, 120, 200-32 (1999).</p>
+<p id="sun"><strong>(Sun)</strong> Sun, J Phys Chem B, 102, 7338-7364 (1998).</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B> none
-</P>
-<P>You cannot use <I>shift</I> yes with <I>tail</I> yes, since those are
-conflicting options.  You cannot use <I>tail</I> yes with 2d simulations.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_style.html">pair_style</A>, <A HREF = "pair_coeff.html">pair_coeff</A>,
-<A HREF = "thermo_style.html">thermo_style</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are mix = geometric, shift = no, table = 12,
-tabinner = sqrt(2.0), tail = no, and compute = yes.
-</P>
-<P>Note that some pair styles perform mixing, but only a certain style of
-mixing.  See the doc pages for individual pair styles for details.
-</P>
-<HR>
 
-<A NAME = "Wolff"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Wolff)</B> Wolff and Rudd, Comp Phys Comm, 120, 200-32 (1999).
-</P>
-<A NAME = "Sun"></A>
+  <hr/>
 
-<P><B>(Sun)</B> Sun, J Phys Chem B, 102, 7338-7364 (1998).
-</P>
-</HTML>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
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+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
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+        </div>
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diff --git a/doc/pair_morse.html b/doc/pair_morse.html
index 58beb18f7f..6691c0b761 100644
--- a/doc/pair_morse.html
+++ b/doc/pair_morse.html
@@ -1,114 +1,284 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>pair_style morse command 
-</H3>
-<H3>pair_style morse/cuda command 
-</H3>
-<H3>pair_style morse/gpu command 
-</H3>
-<H3>pair_style morse/omp command 
-</H3>
-<H3>pair_style morse/opt command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style morse cutoff 
-</PRE>
-<UL><LI>cutoff = global cutoff for Morse interactions (distance units) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style morse 2.5
+      
+      <div class="wy-nav-content">
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+      
+    <li>pair_style morse command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-morse-command">
+<span id="index-0"></span><h1>pair_style morse command<a class="headerlink" href="#pair-style-morse-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-morse-cuda-command">
+<h1>pair_style morse/cuda command<a class="headerlink" href="#pair-style-morse-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-morse-gpu-command">
+<h1>pair_style morse/gpu command<a class="headerlink" href="#pair-style-morse-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-morse-omp-command">
+<h1>pair_style morse/omp command<a class="headerlink" href="#pair-style-morse-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-morse-opt-command">
+<h1>pair_style morse/opt command<a class="headerlink" href="#pair-style-morse-opt-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style morse cutoff
+</pre></div>
+</div>
+<ul class="simple">
+<li>cutoff = global cutoff for Morse interactions (distance units)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style morse 2.5
 pair_coeff * * 100.0 2.0 1.5
-pair_coeff 1 1 100.0 2.0 1.5 3.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>morse</I> computes pairwise interactions with the formula
-</P>
-<CENTER><IMG SRC = "Eqs/pair_morse.jpg">
-</CENTER>
-<P>Rc is the cutoff.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+pair_coeff 1 1 100.0 2.0 1.5 3.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>morse</em> computes pairwise interactions with the formula</p>
+<img alt="_images/pair_morse.jpg" class="align-center" src="_images/pair_morse.jpg" />
+<p>Rc is the cutoff.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands:
-</P>
-<UL><LI>D0 (energy units)
-<LI>alpha (1/distance units)
-<LI>r0 (distance units)
-<LI>cutoff (distance units) 
-</UL>
-<P>The last coefficient is optional.  If not specified, the global morse
-cutoff is used.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands:</p>
+<ul class="simple">
+<li>D0 (energy units)</li>
+<li>alpha (1/distance units)</li>
+<li>r0 (distance units)</li>
+<li>cutoff (distance units)</li>
+</ul>
+<p>The last coefficient is optional.  If not specified, the global morse
+cutoff is used.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>None of these pair styles support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.
-</P>
-<P>All of these pair styles support the <A HREF = "pair_modify.html">pair_modify</A>
-shift option for the energy of the pair interaction.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> table options is not relevant for
-the Morse pair styles.
-</P>
-<P>None of these pair styles support the <A HREF = "pair_modify.html">pair_modify</A>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>None of these pair styles support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.</p>
+<p>All of these pair styles support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift option for the energy of the pair interaction.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table options is not relevant for
+the Morse pair styles.</p>
+<p>None of these pair styles support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 tail option for adding long-range tail corrections to energy and
-pressure.
-</P>
-<P>All of these pair styles write their information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-</P>
-<P>These pair styles can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  They do not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
+pressure.</p>
+<p>All of these pair styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.</p>
+<p>These pair styles can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
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\ No newline at end of file
diff --git a/doc/pair_nb3b_harmonic.html b/doc/pair_nb3b_harmonic.html
index 6d258736e1..acce127337 100644
--- a/doc/pair_nb3b_harmonic.html
+++ b/doc/pair_nb3b_harmonic.html
@@ -1,129 +1,293 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>pair_style nb3b/harmonic command 
-</H3>
-<H3>pair_style nb3b/harmonic/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style nb3b/harmonic 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style nb3b/harmonic
-pair_coeff * * MgOH.nb3bharmonic Mg O H 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This pair style computes a nonbonded 3-body harmonic potential for the
-energy E of a system of atoms as
-</P>
-<CENTER><IMG SRC = "Eqs/pair_nb3b_harmonic.jpg">
-</CENTER>
-<P>where <I>theta_0</I> is the equilibrium value of the angle and <I>K</I> is a
-prefactor. Note that the usual 1/2 factor is included in <I>K</I>. The form
-of the potential is identical to that used in angle_style <I>harmonic</I>,
-but in this case, the atoms do not need to be explicitly bonded.
-</P>
-<P>Only a single pair_coeff command is used with this style which
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
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+      
+    <li>pair_style nb3b/harmonic command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-nb3b-harmonic-command">
+<span id="index-0"></span><h1>pair_style nb3b/harmonic command<a class="headerlink" href="#pair-style-nb3b-harmonic-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-nb3b-harmonic-omp-command">
+<h1>pair_style nb3b/harmonic/omp command<a class="headerlink" href="#pair-style-nb3b-harmonic-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style nb3b/harmonic
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style nb3b/harmonic
+pair_coeff * * MgOH.nb3bharmonic Mg O H
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This pair style computes a nonbonded 3-body harmonic potential for the
+energy E of a system of atoms as</p>
+<img alt="_images/pair_nb3b_harmonic.jpg" class="align-center" src="_images/pair_nb3b_harmonic.jpg" />
+<p>where <em>theta_0</em> is the equilibrium value of the angle and <em>K</em> is a
+prefactor. Note that the usual 1/2 factor is included in <em>K</em>. The form
+of the potential is identical to that used in angle_style <em>harmonic</em>,
+but in this case, the atoms do not need to be explicitly bonded.</p>
+<p>Only a single pair_coeff command is used with this style which
 specifies a potential file with parameters for specified elements.
 These are mapped to LAMMPS atom types by specifying N additional
 arguments after the filename in the pair_coeff command, where N is the
-number of LAMMPS atom types:
-</P>
-<UL><LI>filename
-<LI>N element names = mapping of elements to atom types 
-</UL>
-<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
-to specify the path for the potential file.
-</P>
-<P>As an example, imagine a file SiC.nb3b.harmonic has potential values
+number of LAMMPS atom types:</p>
+<ul class="simple">
+<li>filename</li>
+<li>N element names = mapping of elements to atom types</li>
+</ul>
+<p>See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways
+to specify the path for the potential file.</p>
+<p>As an example, imagine a file SiC.nb3b.harmonic has potential values
 for Si and C.  If your LAMMPS simulation has 4 atoms types and you
 want the 1st 3 to be Si, and the 4th to be C, you would use the
-following pair_coeff command:
-</P>
-<PRE>pair_coeff * * SiC.nb3b.harmonic Si Si Si C 
-</PRE>
-<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+following pair_coeff command:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * SiC.nb3b.harmonic Si Si Si C
+</pre></div>
+</div>
+<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The first three Si arguments map LAMMPS atom types 1,2,3 to the Si
 element in the potential file.  The final C argument maps LAMMPS atom
 type 4 to the C element in the potential file.  If a mapping value is
 specified as NULL, the mapping is not performed.  This can be used
-when the potential is used as part of the <I>hybrid</I> pair style.  The
+when the potential is used as part of the <em>hybrid</em> pair style.  The
 NULL values are placeholders for atom types that will be used with
 other potentials. An example of a pair_coeff command for use with the
-<I>hybrid</I> pair style is:
-</P>
-<P>pair_coeff * * nb3b/harmonic MgOH.nb3b.harmonic Mg O H
-</P>
-<P>Three-body nonbonded harmonic files in the <I>potentials</I> directory of
-the LAMMPS distribution have a ".nb3b.harmonic" suffix.  Lines that
+<em>hybrid</em> pair style is:</p>
+<p>pair_coeff * * nb3b/harmonic MgOH.nb3b.harmonic Mg O H</p>
+<p>Three-body nonbonded harmonic files in the <em>potentials</em> directory of
+the LAMMPS distribution have a &#8221;.nb3b.harmonic&#8221; suffix.  Lines that
 are not blank or comments (starting with #) define parameters for a
-triplet of elements.
-</P>
-<P>Each entry has six arguments. The first three are atom types as
+triplet of elements.</p>
+<p>Each entry has six arguments. The first three are atom types as
 referenced in the LAMMPS input file. The first argument specifies the
-central atom. The fourth argument indicates the <I>K</I> parameter. The
-fifth argument indicates <I>theta_0</I>. The sixth argument indicates a
-separation cutoff in Angstroms.
-</P>
-<P>For a given entry, if the second and third arguments are identical,
+central atom. The fourth argument indicates the <em>K</em> parameter. The
+fifth argument indicates <em>theta_0</em>. The sixth argument indicates a
+separation cutoff in Angstroms.</p>
+<p>For a given entry, if the second and third arguments are identical,
 then the entry is for a cutoff for the distance between types 1 and 2
-(values for <I>K</I> and <I>theta_0</I> are irrelevant in this case).
-</P>
-<P>For a given entry, if the first three arguments are all different,
-then the entry is for the <I>K</I> and <I>theta_0</I> parameters (the cutoff in
-this case is irrelevant).
-</P>
-<P>It is <I>not</I> required that the potential file contain entries for all
+(values for <em>K</em> and <em>theta_0</em> are irrelevant in this case).</p>
+<p>For a given entry, if the first three arguments are all different,
+then the entry is for the <em>K</em> and <em>theta_0</em> parameters (the cutoff in
+this case is irrelevant).</p>
+<p>It is <em>not</em> required that the potential file contain entries for all
 of the elements listed in the pair_coeff command.  It can also contain
 entries for additional elements not being used in a particular
-simulation; LAMMPS ignores those entries.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+simulation; LAMMPS ignores those entries.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This pair style can only be used if LAMMPS was built with the MANYBODY
+package (which it is by default).  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B> 
-</P>
-<P>This pair style can only be used if LAMMPS was built with the MANYBODY
-package (which it is by default).  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
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-
-
-<HR>
-
-<H3>pair_style nm/cut command 
-</H3>
-<H3>pair_style nm/cut/coul/cut command 
-</H3>
-<H3>pair_style nm/cut/coul/long command 
-</H3>
-<H3>pair_style nm/cut/omp command 
-</H3>
-<H3>pair_style nm/cut/coul/cut/omp command 
-</H3>
-<H3>pair_style nm/cut/coul/long/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style style args 
-</PRE>
-<UL><LI>style = <I>nm/cut</I> or <I>nm/cut/coul/cut</I> or <I>nm/cut/coul/long</I> 
-
-<LI>args = list of arguments for a particular style 
-
-<PRE>  <I>nm/cut</I> args = cutoff
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style nm/cut command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-nm-cut-command">
+<span id="index-0"></span><h1>pair_style nm/cut command<a class="headerlink" href="#pair-style-nm-cut-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-nm-cut-coul-cut-command">
+<h1>pair_style nm/cut/coul/cut command<a class="headerlink" href="#pair-style-nm-cut-coul-cut-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-nm-cut-coul-long-command">
+<h1>pair_style nm/cut/coul/long command<a class="headerlink" href="#pair-style-nm-cut-coul-long-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-nm-cut-omp-command">
+<h1>pair_style nm/cut/omp command<a class="headerlink" href="#pair-style-nm-cut-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-nm-cut-coul-cut-omp-command">
+<h1>pair_style nm/cut/coul/cut/omp command<a class="headerlink" href="#pair-style-nm-cut-coul-cut-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-nm-cut-coul-long-omp-command">
+<h1>pair_style nm/cut/coul/long/omp command<a class="headerlink" href="#pair-style-nm-cut-coul-long-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style style args
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>nm/cut</em> or <em>nm/cut/coul/cut</em> or <em>nm/cut/coul/long</em></li>
+<li>args = list of arguments for a particular style</li>
+</ul>
+<pre class="literal-block">
+<em>nm/cut</em> args = cutoff
     cutoff = global cutoff for Pair interactions (distance units)
-  <I>nm/cut/coul/cut</I> args = cutoff (cutoff2)
+  <em>nm/cut/coul/cut</em> args = cutoff (cutoff2)
     cutoff = global cutoff for Pair (and Coulombic if only 1 arg) (distance units)
     cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <I>nm/cut/coul/long</I> args = cutoff (cutoff2)
+  <em>nm/cut/coul/long</em> args = cutoff (cutoff2)
     cutoff = global cutoff for Pair (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units) 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style nm/cut 12.0
+    cutoff2 = global cutoff for Coulombic (optional) (distance units)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style nm/cut 12.0
 pair_coeff * * 0.01 5.4 8.0 7.0
-pair_coeff 1 1 0.01 4.4 7.0 6.0 
-</PRE>
-<PRE>pair_style nm/cut/coul/cut 12.0 15.0
+pair_coeff 1 1 0.01 4.4 7.0 6.0
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style nm/cut/coul/cut 12.0 15.0
 pair_coeff * * 0.01 5.4 8.0 7.0
-pair_coeff 1 1 0.01 4.4 7.0 6.0 
-</PRE>
-<PRE>pair_style nm/cut/coul/long 12.0 15.0
+pair_coeff 1 1 0.01 4.4 7.0 6.0
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style nm/cut/coul/long 12.0 15.0
 pair_coeff * * 0.01 5.4 8.0 7.0
-pair_coeff 1 1 0.01 4.4 7.0 6.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>nm</I> computes site-site interactions based on the N-M potential
-by <A HREF = "#Clarke">Clarke</A>, mainly used for ionic liquids.  A site can
+pair_coeff 1 1 0.01 4.4 7.0 6.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>nm</em> computes site-site interactions based on the N-M potential
+by <a class="reference internal" href="#clarke"><span>Clarke</span></a>, mainly used for ionic liquids.  A site can
 represent a single atom or a united-atom site.  The energy of an
-interaction has the following form:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_nm.jpg">
-</CENTER>
-<P>Rc is the cutoff.
-</P>
-<P>Style <I>nm/cut/coul/cut</I> adds a Coulombic pairwise interaction given by
-</P>
-<CENTER><IMG SRC = "Eqs/pair_coulomb.jpg">
-</CENTER>
-<P>where C is an energy-conversion constant, Qi and Qj are the charges on
-the 2 atoms, and epsilon is the dielectric constant which can be set 
-by the <A HREF = "dielectric.html">dielectric</A> command.  If one cutoff is
-specified in the pair_style command, it is used for both the NM and 
+interaction has the following form:</p>
+<img alt="_images/pair_nm.jpg" class="align-center" src="_images/pair_nm.jpg" />
+<p>Rc is the cutoff.</p>
+<p>Style <em>nm/cut/coul/cut</em> adds a Coulombic pairwise interaction given by</p>
+<img alt="_images/pair_coulomb.jpg" class="align-center" src="_images/pair_coulomb.jpg" />
+<p>where C is an energy-conversion constant, Qi and Qj are the charges on
+the 2 atoms, and epsilon is the dielectric constant which can be set
+by the <a class="reference internal" href="dielectric.html"><em>dielectric</em></a> command.  If one cutoff is
+specified in the pair_style command, it is used for both the NM and
 Coulombic terms.  If two cutoffs are specified, they are used as
-cutoffs for the NM and Coulombic terms respectively.
-</P>
-<P>Styles <I>nm/cut/coul/long</I> compute the same
-Coulombic interactions as style <I>nm/cut/coul/cut</I> except that an
+cutoffs for the NM and Coulombic terms respectively.</p>
+<p>Styles <em>nm/cut/coul/long</em> compute the same
+Coulombic interactions as style <em>nm/cut/coul/cut</em> except that an
 additional damping factor is applied to the Coulombic term so it can
-be used in conjunction with the <A HREF = "kspace_style.html">kspace_style</A>
-command and its <I>ewald</I> or <I>pppm</I> option.  The Coulombic cutoff
+be used in conjunction with the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a>
+command and its <em>ewald</em> or <em>pppm</em> option.  The Coulombic cutoff
 specified for this style means that pairwise interactions within this
 distance are computed directly; interactions outside that distance are
-computed in reciprocal space.
-</P>
-<P>For all of the <I>nm</I> pair styles, the following coefficients must
+computed in reciprocal space.</p>
+<p>For all of the <em>nm</em> pair styles, the following coefficients must
 be defined for each pair of atoms types
-via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the
+via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the
 examples above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands.
-</P>
-<UL><LI>E0 (energy units)
-<LI>r0 (distance units)
-<LI>n (unitless)
-<LI>m (unitless)
-<LI>cutoff1 (distance units)
-<LI>cutoff2 (distance units) 
-</UL>
-<P>The latter 2 coefficients are optional.  If not specified, the global
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands.</p>
+<ul class="simple">
+<li>E0 (energy units)</li>
+<li>r0 (distance units)</li>
+<li>n (unitless)</li>
+<li>m (unitless)</li>
+<li>cutoff1 (distance units)</li>
+<li>cutoff2 (distance units)</li>
+</ul>
+<p>The latter 2 coefficients are optional.  If not specified, the global
 NM and Coulombic cutoffs specified in the pair_style command are used.
 If only one cutoff is specified, it is used as the cutoff for both NM
 and Coulombic interactions for this type pair.  If both coefficients
 are specified, they are used as the NM and Coulombic cutoffs for this
-type pair.  You cannot specify 2 cutoffs for style <I>nm</I>, since it
-has no Coulombic terms.
-</P>
-<P>For <I>nm/cut/coul/long</I> only the NM cutoff can be specified since a
+type pair.  You cannot specify 2 cutoffs for style <em>nm</em>, since it
+has no Coulombic terms.</p>
+<p>For <em>nm/cut/coul/long</em> only the NM cutoff can be specified since a
 Coulombic cutoff cannot be specified for an individual I,J type pair.
 All type pairs use the same global Coulombic cutoff specified in the
-pair_style command.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>These pair styles do not support mixing. Thus, coefficients for all
-I,J pairs must be specified explicitly.
-</P>
-<P>All of the <I>nm</I> pair styles supports the
-<A HREF = "pair_modify.html">pair_modify</A> shift option for the energy of the pair
-interaction.
-</P>
-<P>The <I>nm/cut/coul/long</I> pair styles support the
-<A HREF = "pair_modify.html">pair_modify</A> table option since they can tabulate
-the short-range portion of the long-range Coulombic interaction.
-</P>
-<P>All of the <I>nm</I> pair styles support the <A HREF = "pair_modify.html">pair_modify</A>
+pair_style command.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>These pair styles do not support mixing. Thus, coefficients for all
+I,J pairs must be specified explicitly.</p>
+<p>All of the <em>nm</em> pair styles supports the
+<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option for the energy of the pair
+interaction.</p>
+<p>The <em>nm/cut/coul/long</em> pair styles support the
+<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option since they can tabulate
+the short-range portion of the long-range Coulombic interaction.</p>
+<p>All of the <em>nm</em> pair styles support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 tail option for adding a long-range tail correction to the energy and
-pressure for the NM portion of the pair interaction.
-</P>
-<P>All of the <I>nm</I> pair styles write their information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-</P>
-<P>All of the <I>nm</I> pair styles can only be used via the <I>pair</I> keyword of
-the <A HREF = "run_style.html">run_style respa</A> command.  They do not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+pressure for the NM portion of the pair interaction.</p>
+<p>All of the <em>nm</em> pair styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.</p>
+<p>All of the <em>nm</em> pair styles can only be used via the <em>pair</em> keyword of
+the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>These pair styles are part of the MISC package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>These pair styles are part of the MISC package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="clarke"><strong>(Clarke)</strong> Clarke and Smith, J Chem Phys, 84, 2290 (1986).</p>
+</div>
+</div>
 
-<A NAME = "Clarke"></A>
 
-<P><B>(Clarke)</B> Clarke and Smith, J Chem Phys, 84, 2290 (1986).
-</P>
-</HTML>
+           </div>
+          </div>
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diff --git a/doc/pair_none.html b/doc/pair_none.html
index d6d1fedead..15541cc35e 100644
--- a/doc/pair_none.html
+++ b/doc/pair_none.html
@@ -1,45 +1,227 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>pair_style none command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style none 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style none 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Using a pair style of none means pair forces are not computed.
-</P>
-<P>With this choice, the force cutoff is 0.0, which means that only atoms
-within the neighbor skin distance (see the <A HREF = "neighbor.html">neighbor</A>
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+      
+    <li>pair_style none command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-none-command">
+<span id="index-0"></span><h1>pair_style none command<a class="headerlink" href="#pair-style-none-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style none
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style none
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Using a pair style of none means pair forces are not computed.</p>
+<p>With this choice, the force cutoff is 0.0, which means that only atoms
+within the neighbor skin distance (see the <a class="reference internal" href="neighbor.html"><em>neighbor</em></a>
 command) are communicated between processors.  You must insure the
 skin distance is large enough to acquire atoms needed for computing
-bonds, angles, etc.
-</P>
-<P>A pair style of <I>none</I> will also prevent pairwise neighbor lists from
-being built.  However if the <A HREF = "neighbor.html">neighbor</A> style is <I>bin</I>,
+bonds, angles, etc.</p>
+<p>A pair style of <em>none</em> will also prevent pairwise neighbor lists from
+being built.  However if the <a class="reference internal" href="neighbor.html"><em>neighbor</em></a> style is <em>bin</em>,
 data structures for binning are still allocated.  If the neighbor skin
 distance is small, then these data structures can consume a large
 amount of memory.  So you should either set the neighbor style to
-<I>nsq</I> or set the skin distance to a larger value.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+<em>nsq</em> or set the skin distance to a larger value.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+<p><strong>Related commands:</strong> none</p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
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\ No newline at end of file
diff --git a/doc/pair_peri.html b/doc/pair_peri.html
index a505847a6f..c209904153 100644
--- a/doc/pair_peri.html
+++ b/doc/pair_peri.html
@@ -1,231 +1,372 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>pair_style peri/pmb command 
-</H3>
-<H3>pair_style peri/pmb/omp command 
-</H3>
-<H3>pair_style peri/lps command 
-</H3>
-<H3>pair_style peri/lps/omp command 
-</H3>
-<H3>pair_style peri/ves command 
-</H3>
-<H3>pair_style peri/eps command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style style 
-</PRE>
-<P>style = <I>peri/pmb</I> or <I>peri/lps</I> or <I>peri/ves</I> or <I>peri/eps</I>:ul
-</P>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style peri/pmb
-pair_coeff * * 1.6863e22 0.0015001 0.0005 0.25 
-</PRE>
-<PRE>pair_style peri/lps
-pair_coeff * * 14.9e9 14.9e9 0.0015001 0.0005 0.25 
-</PRE>
-<PRE>pair_style peri/ves
-pair_coeff * * 14.9e9 14.9e9 0.0015001 0.0005 0.25 0.5 0.001 
-</PRE>
-<PRE>pair_style peri/eps
-pair_coeff * * 14.9e9 14.9e9 0.0015001 0.0005 0.25 118.43 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The peridynamic pair styles implement material models that can be used
-at the mescscopic and macroscopic scales.  See <A HREF = "PDF/PDLammps_overview.pdf">this
-document</A> for an overview of LAMMPS commands
-for Peridynamics modeling.
-</P>
-<P>Style <I>peri/pmb</I> implements the Peridynamic bond-based prototype
-microelastic brittle (PMB) model.
-</P>
-<P>Style <I>peri/lps</I> implements the Peridynamic state-based linear
-peridynamic solid (LPS) model.
-</P>
-<P>Style <I>peri/ves</I> implements the Peridynamic state-based linear
-peridynamic viscoelastic solid (VES) model.
-</P>
-<P>Style <I>peri/eps</I> implements the Peridynamic state-based elastic-plastic 
-solid (EPS) model.
-</P>
-<P>The canonical papers on Peridynamics are <A HREF = "#Silling2000">(Silling 2000)</A>
-and <A HREF = "#Silling2007">(Silling 2007)</A>.  The implementation of Peridynamics
-in LAMMPS is described in <A HREF = "#Parks">(Parks)</A>.  Also see the <A HREF = "http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf">PDLAMMPS
-user guide</A> for
-more details about its implementation.
-</P>
-<P>The peridynamic VES and EPS models in PDLAMMPS were implemented by
+      
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+        <div class="rst-content">
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+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-peri-pmb-command">
+<span id="index-0"></span><h1>pair_style peri/pmb command<a class="headerlink" href="#pair-style-peri-pmb-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-peri-pmb-omp-command">
+<h1>pair_style peri/pmb/omp command<a class="headerlink" href="#pair-style-peri-pmb-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-peri-lps-command">
+<h1>pair_style peri/lps command<a class="headerlink" href="#pair-style-peri-lps-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-peri-lps-omp-command">
+<h1>pair_style peri/lps/omp command<a class="headerlink" href="#pair-style-peri-lps-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-peri-ves-command">
+<h1>pair_style peri/ves command<a class="headerlink" href="#pair-style-peri-ves-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-peri-eps-command">
+<h1>pair_style peri/eps command<a class="headerlink" href="#pair-style-peri-eps-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style style
+</pre></div>
+</div>
+<p>style = <em>peri/pmb</em> or <em>peri/lps</em> or <em>peri/ves</em> or <em>peri/eps</em>:ul</p>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style peri/pmb
+pair_coeff * * 1.6863e22 0.0015001 0.0005 0.25
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style peri/lps
+pair_coeff * * 14.9e9 14.9e9 0.0015001 0.0005 0.25
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style peri/ves
+pair_coeff * * 14.9e9 14.9e9 0.0015001 0.0005 0.25 0.5 0.001
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style peri/eps
+pair_coeff * * 14.9e9 14.9e9 0.0015001 0.0005 0.25 118.43
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The peridynamic pair styles implement material models that can be used
+at the mescscopic and macroscopic scales.  See <a class="reference external" href="PDF/PDLammps_overview.pdf">this document</a> for an overview of LAMMPS commands
+for Peridynamics modeling.</p>
+<p>Style <em>peri/pmb</em> implements the Peridynamic bond-based prototype
+microelastic brittle (PMB) model.</p>
+<p>Style <em>peri/lps</em> implements the Peridynamic state-based linear
+peridynamic solid (LPS) model.</p>
+<p>Style <em>peri/ves</em> implements the Peridynamic state-based linear
+peridynamic viscoelastic solid (VES) model.</p>
+<p>Style <em>peri/eps</em> implements the Peridynamic state-based elastic-plastic
+solid (EPS) model.</p>
+<p>The canonical papers on Peridynamics are <a class="reference internal" href="#silling2000"><span>(Silling 2000)</span></a>
+and <a class="reference internal" href="#silling2007"><span>(Silling 2007)</span></a>.  The implementation of Peridynamics
+in LAMMPS is described in <a class="reference internal" href="#parks"><span>(Parks)</span></a>.  Also see the <a class="reference external" href="http://www.sandia.gov/~mlparks/papers/PDLAMMPS.pdf">PDLAMMPS user guide</a> for
+more details about its implementation.</p>
+<p>The peridynamic VES and EPS models in PDLAMMPS were implemented by
 R. Rahman and J. T. Foster at University of Texas at San Antonio.  The
-original VES formulation is described in "(Mitchell2011)" and the
-original EPS formulation is in "(Mitchell2011a)".  Additional PDF docs
+original VES formulation is described in &#8220;(Mitchell2011)&#8221; and the
+original EPS formulation is in &#8220;(Mitchell2011a)&#8221;.  Additional PDF docs
 that describe the VES and EPS implementations are include in the
-LAMMPS distro in <A HREF = "PDF/PDLammps_VES.pdf">doc/PDF/PDLammps_VES.pdf</A> and
-<A HREF = "PDF/PDLammps_EPS.pdf">doc/PDF/PDLammps_EPS.pdf</A>.  For questions
+LAMMPS distro in <a class="reference external" href="PDF/PDLammps_VES.pdf">doc/PDF/PDLammps_VES.pdf</a> and
+<a class="reference external" href="PDF/PDLammps_EPS.pdf">doc/PDF/PDLammps_EPS.pdf</a>.  For questions
 regarding the VES and EPS models in LAMMPS you can contact R. Rahman
-(rezwanur.rahman at utsa.edu).
-</P>
-<P>The following coefficients must be defined for each pair of atom types
-via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples above,
+(rezwanur.rahman at utsa.edu).</p>
+<p>The following coefficients must be defined for each pair of atom types
+via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples above,
 or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands, or by mixing as described below.
-</P>
-<P>For the <I>peri/pmb</I> style:
-</P>
-<UL><LI>c (energy/distance/volume^2 units)
-<LI>horizon (distance units)
-<LI>s00 (unitless)
-<LI>alpha (unitless) 
-</UL>
-<P>C is the effectively a spring constant for Peridynamic bonds, the
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands, or by mixing as described below.</p>
+<p>For the <em>peri/pmb</em> style:</p>
+<ul class="simple">
+<li>c (energy/distance/volume^2 units)</li>
+<li>horizon (distance units)</li>
+<li>s00 (unitless)</li>
+<li>alpha (unitless)</li>
+</ul>
+<p>C is the effectively a spring constant for Peridynamic bonds, the
 horizon is a cutoff distance for truncating interactions, and s00 and
 alpha are used as a bond breaking criteria.  The units of c are such
 that c/distance = stiffness/volume^2, where stiffness is
 energy/distance^2 and volume is distance^3.  See the users guide for
-more details.
-</P>
-<P>For the <I>peri/lps</I> style:
-</P>
-<UL><LI>K (force/area units)
-<LI>G (force/area units)
-<LI>horizon (distance units)
-<LI>s00 (unitless)
-<LI>alpha (unitless) 
-</UL>
-<P>K is the bulk modulus and G is the shear modulus.  The horizon is a
+more details.</p>
+<p>For the <em>peri/lps</em> style:</p>
+<ul class="simple">
+<li>K (force/area units)</li>
+<li>G (force/area units)</li>
+<li>horizon (distance units)</li>
+<li>s00 (unitless)</li>
+<li>alpha (unitless)</li>
+</ul>
+<p>K is the bulk modulus and G is the shear modulus.  The horizon is a
 cutoff distance for truncating interactions, and s00 and alpha are
 used as a bond breaking criteria. See the users guide for more
-details.
-</P>
-<P>For the <I>peri/ves</I> style:
-</P>
-<UL><LI>K (force/area units)
-<LI>G (force/area units)
-<LI>horizon (distance units)
-<LI>s00 (unitless)
-<LI>alpha (unitless) 
-<LI>m_lambdai (unitless)
-<LI>m_taubi (unitless) 
-</UL>
-<P>K is the bulk modulus and G is the shear modulus. The horizon is a
+details.</p>
+<p>For the <em>peri/ves</em> style:</p>
+<ul class="simple">
+<li>K (force/area units)</li>
+<li>G (force/area units)</li>
+<li>horizon (distance units)</li>
+<li>s00 (unitless)</li>
+<li>alpha (unitless)</li>
+<li>m_lambdai (unitless)</li>
+<li>m_taubi (unitless)</li>
+</ul>
+<p>K is the bulk modulus and G is the shear modulus. The horizon is a
 cutoff distance for truncating interactions, and s00 and alpha are
 used as a bond breaking criteria. m_lambdai and m_taubi are the
 viscoelastic relaxation parameter and time constant,
 respectively. m_lambdai varies within zero to one. For very small
 values of m_lambdai the viscoelsatic model responds very similar to a
 linear elastic model. For details please see the description in
-"(Mtchell2011)".
-</P>
-<P>For the <I>peri/eps</I> style:
-</P>
-<P>K (force/area units)
+&#8220;(Mtchell2011)&#8221;.</p>
+<p>For the <em>peri/eps</em> style:</p>
+<p>K (force/area units)
 G (force/area units)
 horizon (distance units)
 s00 (unitless)
-alpha (unitless) 
-m_yield_stress (force/area units)
-</P>
-<P>K is the bulk modulus and G is the shear modulus. The horizon is a
+alpha (unitless)
+m_yield_stress (force/area units)</p>
+<p>K is the bulk modulus and G is the shear modulus. The horizon is a
 cutoff distance and s00 and alpha are used as a bond breaking
 criteria.  m_yield_stress is the yield stress of the material. For
-details please see the description in "(Mtchell2011a)".
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+details please see the description in &#8220;(Mtchell2011a)&#8221;.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>These pair styles do not support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.
-</P>
-<P>These pair styles do not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift option.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> table and tail options are not
-relevant for these pair styles.
-</P>
-<P>These pair styles write their information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-</P>
-<P>These pair styles can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  They do not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>All of these styles are part of the PERI package. They are only
-enabled if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
-
-<A NAME = "Parks"></A>
-
-<P><B>(Parks)</B> Parks, Lehoucq, Plimpton, Silling, Comp Phys Comm, 179(11),
-777-783 (2008).
-</P>
-<A NAME = "Silling2000"></A>
-
-<P><B>(Silling 2000)</B> Silling, J Mech Phys Solids, 48, 175-209 (2000).
-</P>
-<A NAME = "Silling2007"></A>
-
-<P><B>(Silling 2007)</B> Silling, Epton, Weckner, Xu, Askari, J Elasticity,
-88, 151-184 (2007).
-</P>
-<A NAME = "Mitchell2011"></A>
-
-<P><B>(Mitchell2011)</B> Mitchell. A non-local, ordinary-state-based
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>These pair styles do not support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.</p>
+<p>These pair styles do not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift option.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table and tail options are not
+relevant for these pair styles.</p>
+<p>These pair styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.</p>
+<p>These pair styles can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  They do not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>All of these styles are part of the PERI package. They are only
+enabled if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="parks"><strong>(Parks)</strong> Parks, Lehoucq, Plimpton, Silling, Comp Phys Comm, 179(11),
+777-783 (2008).</p>
+<p id="silling2000"><strong>(Silling 2000)</strong> Silling, J Mech Phys Solids, 48, 175-209 (2000).</p>
+<p id="silling2007"><strong>(Silling 2007)</strong> Silling, Epton, Weckner, Xu, Askari, J Elasticity,
+88, 151-184 (2007).</p>
+<p id="mitchell2011"><strong>(Mitchell2011)</strong> Mitchell. A non-local, ordinary-state-based
 viscoelasticity model for peridynamics. Sandia National Lab Report,
-8064:1-28 (2011).
-</P>
-<A NAME = "Mitchell2011a"></A>
-
-<P><B>(Mitchell2011a)</B> Mitchell. A Nonlocal, Ordinary, State-Based
+8064:1-28 (2011).</p>
+<p id="mitchell2011a"><strong>(Mitchell2011a)</strong> Mitchell. A Nonlocal, Ordinary, State-Based
 Plasticity Model for Peridynamics. Sandia National Lab Report,
-3166:1-34 (2011).
-</P>
-</HTML>
+3166:1-34 (2011).</p>
+</div>
+</div>
+
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diff --git a/doc/pair_polymorphic.html b/doc/pair_polymorphic.html
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+++ b/doc/pair_polymorphic.html
@@ -1,43 +1,157 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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-
-
-<HR>
-
-<H3>pair_style polymorphic command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style polymorphic 
-</PRE>
-<P>style = <I>polymorphic</I>
-</P>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style polymorphic
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
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+      
+    <li>pair_style polymorphic command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-polymorphic-command">
+<span id="index-0"></span><h1>pair_style polymorphic command<a class="headerlink" href="#pair-style-polymorphic-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style polymorphic
+</pre></div>
+</div>
+<p>style = <em>polymorphic</em></p>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style polymorphic
 pair_coeff * * TlBr_msw.polymorphic Tl Br
 pair_coeff * * AlCu_eam.polymorphic Al Cu
 pair_coeff * * GaN_tersoff.polymorphic Ga N
-pair_coeff * * GaN_sw.polymorphic GaN 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>polymorphic</I> pair style computes a 3-body free-form potential
-(<A HREF = "#Zhou">Zhou</A>) for the energy E of a system of atoms as
-</P>
-<CENTER><IMG SRC = "Eqs/polymorphic1.jpg">
-</CENTER>
-<CENTER><IMG SRC = "Eqs/polymorphic2.jpg">
-</CENTER>
-<CENTER><IMG SRC = "Eqs/polymorphic3.jpg">
-</CENTER>
-<P>where I, J, K represent species of atoms i, j, and k, i_1, ..., i_N
-represents a list of i's neighbors, delta_ij is a Direc constant
+pair_coeff * * GaN_sw.polymorphic GaN
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>polymorphic</em> pair style computes a 3-body free-form potential
+(<a class="reference internal" href="#zhou"><span>Zhou</span></a>) for the energy E of a system of atoms as</p>
+<img alt="_images/polymorphic1.jpg" class="align-center" src="_images/polymorphic1.jpg" />
+<img alt="_images/polymorphic2.jpg" class="align-center" src="_images/polymorphic2.jpg" />
+<img alt="_images/polymorphic3.jpg" class="align-center" src="_images/polymorphic3.jpg" />
+<p>where I, J, K represent species of atoms i, j, and k, i_1, ..., i_N
+represents a list of i&#8217;s neighbors, delta_ij is a Direc constant
 (i.e., delta_ij = 1 when i = j, and delta_ij = 0 otherwise), eta_ij is
 similar constant that can be set either to eta_ij = delta_ij or eta_ij
 = 1 - delta_ij depending on the potential type, U_IJ(r_ij),
@@ -52,34 +166,22 @@ F_IJ(X_ij) are given. Note that these six functions are all one
 dimensional, and hence can be provided in an analytic or tabular
 form. This allows users to design different potentials solely based on
 a manipulation of these functions. For instance, the potential reduces
-to Stillinger-Weber potential (<A HREF = "#SW">SW</A>) if we set
-</P>
-<CENTER><IMG SRC = "Eqs/polymorphic4.jpg">
-</CENTER>
-<P>The potential reduces to Tersoff types of potential
-(<A HREF = "#Tersoff">Tersoff</A> or <A HREF = "#Albe">Albe</A>) if we set
-</P>
-<CENTER><IMG SRC = "Eqs/polymorphic5.jpg">
-</CENTER>
-<CENTER><IMG SRC = "Eqs/polymorphic6.jpg">
-</CENTER>
-<P>The potential reduces to Rockett-Tersoff (<A HREF = "#Wang">Wang</A>) type if we set
-</P>
-<CENTER><IMG SRC = "Eqs/polymorphic7.jpg">
-</CENTER>
-<CENTER><IMG SRC = "Eqs/polymorphic6.jpg">
-</CENTER>
-<CENTER><IMG SRC = "Eqs/polymorphic8.jpg">
-</CENTER>
-<P>The potential becomes embedded atom method (<A HREF = "#Daw">Daw</A>) if we set
-</P>
-<CENTER><IMG SRC = "Eqs/polymorphic9.jpg">
-</CENTER>
-<P>In the embedded atom method case, phi_IJ(r_ij) is the pair energy,
+to Stillinger-Weber potential (<a class="reference internal" href="#sw"><span>SW</span></a>) if we set</p>
+<img alt="_images/polymorphic4.jpg" class="align-center" src="_images/polymorphic4.jpg" />
+<p>The potential reduces to Tersoff types of potential
+(<a class="reference internal" href="#tersoff"><span>Tersoff</span></a> or <a class="reference internal" href="pair_tersoff_zbl.html#albe"><span>Albe</span></a>) if we set</p>
+<img alt="_images/polymorphic5.jpg" class="align-center" src="_images/polymorphic5.jpg" />
+<img alt="_images/polymorphic6.jpg" class="align-center" src="_images/polymorphic6.jpg" />
+<p>The potential reduces to Rockett-Tersoff (<a class="reference internal" href="#wang"><span>Wang</span></a>) type if we set</p>
+<img alt="_images/polymorphic7.jpg" class="align-center" src="_images/polymorphic7.jpg" />
+<img alt="_images/polymorphic6.jpg" class="align-center" src="_images/polymorphic6.jpg" />
+<img alt="_images/polymorphic8.jpg" class="align-center" src="_images/polymorphic8.jpg" />
+<p>The potential becomes embedded atom method (<a class="reference internal" href="#daw"><span>Daw</span></a>) if we set</p>
+<img alt="_images/polymorphic9.jpg" class="align-center" src="_images/polymorphic9.jpg" />
+<p>In the embedded atom method case, phi_IJ(r_ij) is the pair energy,
 F_I(X) is the embedding energy, X is the local electron density, and
-f_K(r) is the atomic electron density function.
-</P>
-<P>If the tabulated functions are created using the parameters of sw,
+f_K(r) is the atomic electron density function.</p>
+<p>If the tabulated functions are created using the parameters of sw,
 tersoff, and eam potentials, the polymorphic pair style will produce
 the same global properties (energies and stresses) and the same forces
 as the sw, tersoff, and eam pair styles. The polymorphic pair style
@@ -90,74 +192,70 @@ pair style will produce different atom properties (energies and
 stresses) as the sw pair style. This does not mean that polymorphic
 pair style is different from the sw pair style in this case. It just
 means that the definitions of the atom energies and atom stresses are
-different.
-</P>
-<P>Only a single pair_coeff command is used with the polymorphic style
+different.</p>
+<p>Only a single pair_coeff command is used with the polymorphic style
 which specifies an potential file for all needed elements. These are
 mapped to LAMMPS atom types by specifying N additional arguments after
 the filename in the pair_coeff command, where N is the number of
-LAMMPS atom types:
-</P>
-<UL><LI>filename
-<LI>N element names = mapping of Tersoff elements to atom types 
-</UL>
-<P>See the pair_coeff doc page for alternate ways to specify the path for
+LAMMPS atom types:</p>
+<ul class="simple">
+<li>filename</li>
+<li>N element names = mapping of Tersoff elements to atom types</li>
+</ul>
+<p>See the pair_coeff doc page for alternate ways to specify the path for
 the potential file.  Several files for polymorphic potentials are
 included in the potentials dir of the LAMMPS distro.  They have a
-"poly" suffix.
-</P>
-<P>As an example, imagine the SiC_tersoff.polymorphic file has tabulated
+&#8220;poly&#8221; suffix.</p>
+<p>As an example, imagine the SiC_tersoff.polymorphic file has tabulated
 functions for Si-C tersoff potential. If your LAMMPS simulation has 4
 atoms types and you want the 1st 3 to be Si, and the 4th to be C, you
-would use the following pair_coeff command:
-</P>
-<PRE>pair_coeff * * SiC_tersoff.polymorphic Si Si Si C 
-</PRE>
-<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom
+would use the following pair_coeff command:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * SiC_tersoff.polymorphic Si Si Si C
+</pre></div>
+</div>
+<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom
 types. The first three Si arguments map LAMMPS atom types 1,2,3 to the
 Si element in the polymorphic file. The final C argument maps LAMMPS
 atom type 4 to the C element in the polymorphic file. If a mapping
 value is specified as NULL, the mapping is not performed. This can be
 used when an polymorphic potential is used as part of the hybrid pair
 style. The NULL values are placeholders for atom types that will be
-used with other potentials.
-</P>
-<P>Potential files in the potentials directory of the LAMMPS distribution
-have a ".poly" suffix. At the beginning of the files, an unlimited
-number of lines starting with '#' are used to describe the potential
-and are ignored by LAMMPS. The next line lists two numbers:
-</P>
-<PRE>ntypes eta 
-</PRE>
-<P>Here ntypes represent total number of species defined in the potential
+used with other potentials.</p>
+<p>Potential files in the potentials directory of the LAMMPS distribution
+have a &#8221;.poly&#8221; suffix. At the beginning of the files, an unlimited
+number of lines starting with &#8216;#&#8217; are used to describe the potential
+and are ignored by LAMMPS. The next line lists two numbers:</p>
+<div class="highlight-python"><div class="highlight"><pre>ntypes eta
+</pre></div>
+</div>
+<p>Here ntypes represent total number of species defined in the potential
 file, and eta = 0 or 1. The number ntypes must equal the total number
 of different species defined in the pair_coeff command. When eta = 1,
 eta_ij defined in the potential functions above is set to 1 -
 delta_ij, otherwise eta_ij is set to delta_ij. The next ntypes lines
 each lists two numbers and a character string representing atomic
-number, atomic mass, and name of the species of the ntypes elements:
-</P>
-<PRE>atomic_number atomic-mass element (1)
+number, atomic mass, and name of the species of the ntypes elements:</p>
+<div class="highlight-python"><div class="highlight"><pre>atomic_number atomic-mass element (1)
 atomic_number atomic-mass element (2)
 ...
-atomic_number atomic-mass element (ntypes) 
-</PRE>
-<P>The next ntypes*(ntypes+1)/2 lines contain two numbers:
-</P>
-<PRE>cut xi (1)
+atomic_number atomic-mass element (ntypes)
+</pre></div>
+</div>
+<p>The next ntypes*(ntypes+1)/2 lines contain two numbers:</p>
+<div class="highlight-python"><div class="highlight"><pre>cut xi (1)
 cut xi (2)
 ...
-cut xi (ntypes*(ntypes+1)/2) 
-</PRE>
-<P>Here cut means the cutoff distance of the pair functions, xi is the
+cut xi (ntypes*(ntypes+1)/2)
+</pre></div>
+</div>
+<p>Here cut means the cutoff distance of the pair functions, xi is the
 same as defined in the potential functions above. The
 ntypes*(ntypes+1)/2 lines are related to the pairs according to the
 sequence of first ii (self) pairs, i = 1, 2, ..., ntypes, and then
 then ij (cross) pairs, i = 1, 2, ..., ntypes-1, and j = i+1, i+2, ...,
 ntypes (i.e., the sequence of the ij pairs follows 11, 22, ..., 12,
-13, 14, ..., 23, 24, ...).
-</P>
-<P>The final blocks of the potential file are the U, V, W, P, G, and F
+13, 14, ..., 23, 24, ...).</p>
+<p>The final blocks of the potential file are the U, V, W, P, G, and F
 functions are listed sequentially. First, U functions are given for
 each of the ntypes*(ntypes+1)/2 pairs according to the sequence
 described above. For each of the pairs, nr values are listed. Next,
@@ -175,71 +273,108 @@ where f(x) = c1 sin(c2*x) cos c1 c2 , where f(x) = c1 cos(c2*x)
 Tabulated functions are specified by spline n x1 x2, where n=number of
 point, (x1,x2)=range and then followed by n values evaluated uniformly
 over these argument ranges.  The valid argument ranges of the
-functions are between 0 <= r <= cut for the U(r), V(r), W(r)
-functions, -cutmax <= delta_r <= cutmax for the P(delta_r) functions,
--1 <= costheta <= 1 for the G(costheta) functions, and 0 <= X <= maxX
-for the F(X) functions.
-</P>
-<P><B>Mixing, shift, table tail correction, restart</B>:
-</P>
-<P>This pair styles does not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift, table, and tail options.
-</P>
-<P>This pair style does not write their information to <A HREF = "restart.html">binary restart
-files</A>, since it is stored in potential files. Thus, you
+functions are between 0 &lt;= r &lt;= cut for the U(r), V(r), W(r)
+functions, -cutmax &lt;= delta_r &lt;= cutmax for the P(delta_r) functions,
+-1 &lt;= costheta &lt;= 1 for the G(costheta) functions, and 0 &lt;= X &lt;= maxX
+for the F(X) functions.</p>
+<p><strong>Mixing, shift, table tail correction, restart</strong>:</p>
+<p>This pair styles does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift, table, and tail options.</p>
+<p>This pair style does not write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files. Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>If using create_atoms command, atomic masses must be defined in the
+script that reads a restart file.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>If using create_atoms command, atomic masses must be defined in the
 input script. If using read_data, atomic masses must be defined in the
-atomic structure data file.
-</P>
-<P>This pair style is part of the MANYBODY package. It is only enabled if
+atomic structure data file.</p>
+<p>This pair style is part of the MANYBODY package. It is only enabled if
 LAMMPS was built with that package (which it is by default). See the
-<A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
-</P>
-<P>This pair potential requires the <A HREF = "newton.html">newtion</A> setting to be
-"on" for pair interactions.
-</P>
-<P>The potential files provided with LAMMPS (see the potentials
-directory) are parameterized for metal <A HREF = "units.html">units</A>. You can use
+<a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>This pair potential requires the <a class="reference internal" href="newton.html"><em>newtion</em></a> setting to be
+&#8220;on&#8221; for pair interactions.</p>
+<p>The potential files provided with LAMMPS (see the potentials
+directory) are parameterized for metal <a class="reference internal" href="units.html"><em>units</em></a>. You can use
 any LAMMPS units, but you would need to create your own potential
-files.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<HR>
+files.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<hr class="docutils" />
+<p id="zhou"><strong>(Zhou)</strong> X. W. Zhou, M. E. Foster, R. E. Jones, P. Yang, H. Fan, and
+F. P. Doty, J. Mater. Sci. Res., 4, 15 (2015).</p>
+<p id="sw"><strong>(SW)</strong> F. H. Stillinger-Weber, and T. A. Weber, Phys. Rev. B, 31, 5262 (1985).</p>
+<p id="tersoff"><strong>(Tersoff)</strong> J. Tersoff, Phys. Rev. B, 39, 5566 (1989).</p>
+<p id="albe"><strong>(Albe)</strong> K. Albe, K. Nordlund, J. Nord, and A. Kuronen, Phys. Rev. B,
+66, 035205 (2002).</p>
+<p id="wang"><strong>(Wang)</strong> J. Wang, and A. Rockett, Phys. Rev. B, 43, 12571 (1991).</p>
+<p id="daw"><strong>(Daw)</strong> M. S. Daw, and M. I. Baskes, Phys. Rev. B, 29, 6443 (1984).</p>
+</div>
+</div>
 
-<A NAME = "Zhou"></A>
 
-<P><B>(Zhou)</B> X. W. Zhou, M. E. Foster, R. E. Jones, P. Yang, H. Fan, and
-F. P. Doty, J. Mater. Sci. Res., 4, 15 (2015).
-</P>
-<A NAME = "SW"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(SW)</B> F. H. Stillinger-Weber, and T. A. Weber, Phys. Rev. B, 31, 5262 (1985).
-</P>
-<A NAME = "Tersoff"></A>
+  <hr/>
 
-<P><B>(Tersoff)</B> J. Tersoff, Phys. Rev. B, 39, 5566 (1989).
-</P>
-<A NAME = "Albe"></A>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
 
-<P><B>(Albe)</B> K. Albe, K. Nordlund, J. Nord, and A. Kuronen, Phys. Rev. B,
-66, 035205 (2002).
-</P>
-<A NAME = "Wang"></A>
+</footer>
 
-<P><B>(Wang)</B> J. Wang, and A. Rockett, Phys. Rev. B, 43, 12571 (1991).
-</P>
-<A NAME = "Daw"></A>
+        </div>
+      </div>
 
-<P><B>(Daw)</B> M. S. Daw, and M. I. Baskes, Phys. Rev. B, 29, 6443 (1984).
-</P>
-</HTML>
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
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diff --git a/doc/pair_quip.html b/doc/pair_quip.html
index 93096fca19..9ca8fdc54d 100644
--- a/doc/pair_quip.html
+++ b/doc/pair_quip.html
@@ -1,102 +1,266 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>pair_style quip command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style quip 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style      quip
-pair_coeff      * * gap_example.xml "Potential xml_label=GAP_2014_5_8_60_17_10_38_466" 14
-pair_coeff      * * sw_example.xml "IP SW" 14 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>quip</I> provides an interface for calling potential routines from
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style quip command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-quip-command">
+<span id="index-0"></span><h1>pair_style quip command<a class="headerlink" href="#pair-style-quip-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style quip
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style      quip
+pair_coeff      * * gap_example.xml &quot;Potential xml_label=GAP_2014_5_8_60_17_10_38_466&quot; 14
+pair_coeff      * * sw_example.xml &quot;IP SW&quot; 14
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>quip</em> provides an interface for calling potential routines from
 the QUIP package. QUIP is built separately, and then linked to
 LAMMPS. The most recent version of the QUIP package can be downloaded
 from GitHub:
-<A HREF = "https://github.com/libAtoms/QUIP">https://github.com/libAtoms/QUIP</A>. The
+<a class="reference external" href="https://github.com/libAtoms/QUIP">https://github.com/libAtoms/QUIP</a>. The
 interface is chiefly intended to be used to run Gaussian Approximation
 Potentials (GAP), which are described in the following publications:
-<A HREF = "#Bartok_2010">(Bartok et al)</A> and <A HREF = "#Bartok_PhD">(PhD thesis of
-Bartok)</A>.
-</P>
-<P>Only a single pair_coeff command is used with the <I>quip</I> style that
+<a class="reference internal" href="#bartok-2010"><span>(Bartok et al)</span></a> and <a class="reference internal" href="#bartok-phd"><span>(PhD thesis of Bartok)</span></a>.</p>
+<p>Only a single pair_coeff command is used with the <em>quip</em> style that
 specifies a QUIP potential file containing the parameters of the
 potential for all needed elements in XML format. This is followed by a
 QUIP initialization string. Finally, the QUIP elements are mapped to
 LAMMPS atom types by specifying N atomic numbers, where N is the
-number of LAMMPS atom types:
-</P>
-<UL><LI>QUIP filename
-<LI>QUIP initialization string
-<LI>N atomic numbers = mapping of QUIP elements to atom types 
-</UL>
-<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
-to specify the path for the potential file.
-</P>
-<P>A QUIP potential is fully specified by the filename which contains the
+number of LAMMPS atom types:</p>
+<ul class="simple">
+<li>QUIP filename</li>
+<li>QUIP initialization string</li>
+<li>N atomic numbers = mapping of QUIP elements to atom types</li>
+</ul>
+<p>See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways
+to specify the path for the potential file.</p>
+<p>A QUIP potential is fully specified by the filename which contains the
 parameters of the potential in XML format, the initialisation string,
-and the map of atomic numbers.
-</P>
-<P>GAP potentials can be obtained from the Data repository section of
-<A HREF = "http://www.libatoms.org">http://www.libatoms.org</A>, where the
+and the map of atomic numbers.</p>
+<p>GAP potentials can be obtained from the Data repository section of
+<a class="reference external" href="http://www.libatoms.org">http://www.libatoms.org</a>, where the
 appropriate initialisation strings are also advised. The list of
 atomic numbers must be matched to the LAMMPS atom types specified in
-the LAMMPS data file or elsewhere.
-</P>
-<P>Two examples input scripts are provided in the examples/USER/quip
-directory.
-</P>
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-mix, shift, table, and tail options.
-</P>
-<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
-files</A>, since it is stored in potential files.  Thus, you
+the LAMMPS data file or elsewhere.</p>
+<p>Two examples input scripts are provided in the examples/USER/quip
+directory.</p>
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+mix, shift, table, and tail options.</p>
+<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files.  Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This pair style is part of the USER-QUIP package.  It is only enabled
-if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>QUIP potentials are parametrized in electron-volts and Angstroms and
-therefore should be used with LAMMPS metal <A HREF = "units.html">units</A>.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<HR>
+script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This pair style is part of the USER-QUIP package.  It is only enabled
+if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>QUIP potentials are parametrized in electron-volts and Angstroms and
+therefore should be used with LAMMPS metal <a class="reference internal" href="units.html"><em>units</em></a>.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<hr class="docutils" />
+<p id="bartok-2010"><strong>(Bartok_2010)</strong> AP Bartok, MC Payne, R Kondor, and G Csanyi, Physical
+Review Letters 104, 136403 (2010).</p>
+<p id="bartok-phd"><strong>(Bartok_PhD)</strong> A Bartok-Partay, PhD Thesis, University of Cambridge,
+(2010).</p>
+</div>
+</div>
 
-<A NAME = "Bartok_2010"></A>
 
-<P><B>(Bartok_2010)</B> AP Bartok, MC Payne, R Kondor, and G Csanyi, Physical
-Review Letters 104, 136403 (2010).
-</P>
-<A NAME = "Bartok_PhD"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Bartok_PhD)</B> A Bartok-Partay, PhD Thesis, University of Cambridge,
-(2010).
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
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\ No newline at end of file
diff --git a/doc/pair_reax.html b/doc/pair_reax.html
index bbd554e1b5..91afc6cd7d 100644
--- a/doc/pair_reax.html
+++ b/doc/pair_reax.html
@@ -1,216 +1,382 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+  <title>pair_style reax command &mdash; LAMMPS 15 May 2015 version documentation</title>
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
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+
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>pair_style reax command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style reax hbcut hbnewflag tripflag precision 
-</PRE>
-<UL><LI>hbcut = hydrogen-bond cutoff (optional) (distance units)
-<LI>hbnewflag = use old or new hbond function style (0 or 1) (optional)
-<LI>tripflag = apply stabilization to all triple bonds (0 or 1) (optional)
-<LI>precision = precision for charge equilibration (optional) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style reax
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style reax command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-reax-command">
+<span id="index-0"></span><h1>pair_style reax command<a class="headerlink" href="#pair-style-reax-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style reax hbcut hbnewflag tripflag precision
+</pre></div>
+</div>
+<ul class="simple">
+<li>hbcut = hydrogen-bond cutoff (optional) (distance units)</li>
+<li>hbnewflag = use old or new hbond function style (0 or 1) (optional)</li>
+<li>tripflag = apply stabilization to all triple bonds (0 or 1) (optional)</li>
+<li>precision = precision for charge equilibration (optional)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style reax
 pair_style reax 10.0 0 1 1.0e-5
 pair_coeff * * ffield.reax 3 1 2 2
-pair_coeff * * ffield.reax 3 NULL NULL 3 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>reax</I> computes the ReaxFF potential of van Duin, Goddard and
+pair_coeff * * ffield.reax 3 NULL NULL 3
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>reax</em> computes the ReaxFF potential of van Duin, Goddard and
 co-workers.  ReaxFF uses distance-dependent bond-order functions to
 represent the contributions of chemical bonding to the potential
 energy. There is more than one version of ReaxFF. The version
 implemented in LAMMPS uses the functional forms documented in the
 supplemental information of the following paper:
-<A HREF = "#Chenoweth_2008">(Chenoweth)</A>.  The version integrated into LAMMPS matches
-the most up-to-date version of ReaxFF as of summer 2010.
-</P>
-<P>The <I>reax</I> style differs from the <A HREF = "pair_reax_c.html">pair_style reax/c</A>
-command in the lo-level implementation details.  The <I>reax</I> style is a
-Fortran library, linked to LAMMPS.  The <I>reax/c</I> style was initially
+<a class="reference internal" href="pair_reax_c.html#chenoweth-2008"><span>(Chenoweth)</span></a>.  The version integrated into LAMMPS matches
+the most up-to-date version of ReaxFF as of summer 2010.</p>
+<p>The <em>reax</em> style differs from the <a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a>
+command in the lo-level implementation details.  The <em>reax</em> style is a
+Fortran library, linked to LAMMPS.  The <em>reax/c</em> style was initially
 implemented as stand-alone C code and is now integrated into LAMMPS as
-a package.
-</P>
-<P>LAMMPS requires that a file called ffield.reax be provided, containing
+a package.</p>
+<p>LAMMPS requires that a file called ffield.reax be provided, containing
 the ReaxFF parameters for each atom type, bond type, etc. The format
 is identical to the ffield file used by van Duin and co-workers. The
 filename is required as an argument in the pair_coeff command. Any
-value other than "ffield.reax" will be rejected (see below).
-</P>
-<P>LAMMPS provides several different versions of ffield.reax in its
+value other than &#8220;ffield.reax&#8221; will be rejected (see below).</p>
+<p>LAMMPS provides several different versions of ffield.reax in its
 potentials dir, each called potentials/ffield.reax.label.  These are
 documented in potentials/README.reax.  The default ffield.reax
-contains parameterizations for the following elements: C, H, O, N, S.
-</P>
-<P>IMPORTANT NOTE: We do not distribute a wide variety of ReaxFF force
-field files with LAMMPS.  Adri van Duin's group at PSU is the central
+contains parameterizations for the following elements: C, H, O, N, S.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">We do not distribute a wide variety of ReaxFF force
+field files with LAMMPS.  Adri van Duin&#8217;s group at PSU is the central
 repository for this kind of data as they are continuously deriving and
 updating parameterizations for different classes of materials.  You
 can visit their WWW site at
-<A HREF = "http://www.engr.psu.edu/adri">http://www.engr.psu.edu/adri</A>, register
-as a "new user", and then submit a request to their group describing
+<a class="reference external" href="http://www.engr.psu.edu/adri">http://www.engr.psu.edu/adri</a>, register
+as a &#8220;new user&#8221;, and then submit a request to their group describing
 material(s) you are interested in modeling with ReaxFF.  They can tell
 you what is currently available or what it would take to create a
-suitable ReaxFF parameterization.
-</P>
-<P>The format of these files is identical to that used originally by van
-Duin.  We have tested the accuracy of <I>pair_style reax</I> potential
+suitable ReaxFF parameterization.</p>
+</div>
+<p>The format of these files is identical to that used originally by van
+Duin.  We have tested the accuracy of <em>pair_style reax</em> potential
 against the original ReaxFF code for the systems mentioned above.  You
 can use other ffield files for specific chemical systems that may be
 available elsewhere (but note that their accuracy may not have been
-tested).
-</P>
-<P>The <I>hbcut</I>, <I>hbnewflag</I>, <I>tripflag</I>, and <I>precision</I> settings are
+tested).</p>
+<p>The <em>hbcut</em>, <em>hbnewflag</em>, <em>tripflag</em>, and <em>precision</em> settings are
 optional arguments.  If none are provided, default settings are used:
-<I>hbcut</I> = 6 (which is Angstroms in real units), <I>hbnewflag</I> = 1 (use
-new hbond function style), <I>tripflag</I> = 1 (apply stabilization to all
-triple bonds), and <I>precision</I> = 1.0e-6 (one part in 10^6).  If you
+<em>hbcut</em> = 6 (which is Angstroms in real units), <em>hbnewflag</em> = 1 (use
+new hbond function style), <em>tripflag</em> = 1 (apply stabilization to all
+triple bonds), and <em>precision</em> = 1.0e-6 (one part in 10^6).  If you
 wish to override any of these defaults, then all of the settings must
-be specified.
-</P>
-<P>Two examples using <I>pair_style reax</I> are provided in the examples/reax
-sub-directory, along with corresponding examples for 
-<A HREF = "pair_reax_c.html">pair_style reax/c</A>.
-</P>
-<P>Use of this pair style requires that a charge be defined for every
-atom since the <I>reax</I> pair style performs a charge equilibration (QEq)
-calculation.  See the <A HREF = "atom_style.html">atom_style</A> and
-<A HREF = "read_data.html">read_data</A> commands for details on how to specify
-charges.
-</P>
-<P>The thermo variable <I>evdwl</I> stores the sum of all the ReaxFF potential
+be specified.</p>
+<p>Two examples using <em>pair_style reax</em> are provided in the examples/reax
+sub-directory, along with corresponding examples for
+<a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a>.</p>
+<p>Use of this pair style requires that a charge be defined for every
+atom since the <em>reax</em> pair style performs a charge equilibration (QEq)
+calculation.  See the <a class="reference internal" href="atom_style.html"><em>atom_style</em></a> and
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> commands for details on how to specify
+charges.</p>
+<p>The thermo variable <em>evdwl</em> stores the sum of all the ReaxFF potential
 energy contributions, with the exception of the Coulombic and charge
 equilibration contributions which are stored in the thermo variable
-<I>ecoul</I>.  The output of these quantities is controlled by the
-<A HREF = "thermo.html">thermo</A> command.  
-</P>
-<P>This pair style tallies a breakdown of the total ReaxFF potential
-energy into sub-categories, which can be accessed via the <A HREF = "compute_pair.html">compute
-pair</A> command as a vector of values of length 14.
+<em>ecoul</em>.  The output of these quantities is controlled by the
+<a class="reference internal" href="thermo.html"><em>thermo</em></a> command.</p>
+<p>This pair style tallies a breakdown of the total ReaxFF potential
+energy into sub-categories, which can be accessed via the <a class="reference internal" href="compute_pair.html"><em>compute pair</em></a> command as a vector of values of length 14.
 The 14 values correspond to the following sub-categories (the variable
-names in italics match those used in the ReaxFF FORTRAN library):
-</P>
-<OL><LI><I>eb</I> = bond energy
-<LI><I>ea</I> = atom energy
-<LI><I>elp</I> = lone-pair energy
-<LI><I>emol</I> = molecule energy (always 0.0)
-<LI><I>ev</I> = valence angle energy
-<LI><I>epen</I> = double-bond valence angle penalty
-<LI><I>ecoa</I> = valence angle conjugation energy
-<LI><I>ehb</I> = hydrogen bond energy
-<LI><I>et</I> = torsion energy
-<LI><I>eco</I> = conjugation energy 
-<LI><I>ew</I> = van der Waals energy
-<LI><I>ep</I> = Coulomb energy
-<LI><I>efi</I> = electric field energy (always 0.0)
-<LI><I>eqeq</I> = charge equilibration energy 
-</OL>
-<P>To print these quantities to the log file (with descriptive column
-headings) the following commands could be included in an input script:
-</P>
-<PRE>compute reax all pair reax
-variable eb  	 equal c_reax[1]
-variable ea  	 equal c_reax[2] 
+names in italics match those used in the ReaxFF FORTRAN library):</p>
+<ol class="arabic simple">
+<li><em>eb</em> = bond energy</li>
+<li><em>ea</em> = atom energy</li>
+<li><em>elp</em> = lone-pair energy</li>
+<li><em>emol</em> = molecule energy (always 0.0)</li>
+<li><em>ev</em> = valence angle energy</li>
+<li><em>epen</em> = double-bond valence angle penalty</li>
+<li><em>ecoa</em> = valence angle conjugation energy</li>
+<li><em>ehb</em> = hydrogen bond energy</li>
+<li><em>et</em> = torsion energy</li>
+<li><em>eco</em> = conjugation energy</li>
+<li><em>ew</em> = van der Waals energy</li>
+<li><em>ep</em> = Coulomb energy</li>
+<li><em>efi</em> = electric field energy (always 0.0)</li>
+<li><em>eqeq</em> = charge equilibration energy</li>
+</ol>
+<p>To print these quantities to the log file (with descriptive column
+headings) the following commands could be included in an input script:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute reax all pair reax
+variable eb           equal c_reax[1]
+variable ea           equal c_reax[2]
 ...
-variable eqeq 	 equal c_reax[14]
-thermo_style custom step temp epair v_eb v_ea ... v_eqeq 
-</PRE>
-<P>Only a single pair_coeff command is used with the <I>reax</I> style which
+variable eqeq         equal c_reax[14]
+thermo_style custom step temp epair v_eb v_ea ... v_eqeq
+</pre></div>
+</div>
+<p>Only a single pair_coeff command is used with the <em>reax</em> style which
 specifies a ReaxFF potential file with parameters for all needed
 elements.  These are mapped to LAMMPS atom types by specifying N
 additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:
-</P>
-<UL><LI>filename
-<LI>N indices = mapping of ReaxFF elements to atom types 
-</UL>
-<P>The specification of the filename and the mapping of LAMMPS atom types
+where N is the number of LAMMPS atom types:</p>
+<ul class="simple">
+<li>filename</li>
+<li>N indices = mapping of ReaxFF elements to atom types</li>
+</ul>
+<p>The specification of the filename and the mapping of LAMMPS atom types
 recognized by the ReaxFF is done differently than for other LAMMPS
 potentials, due to the non-portable difficulty of passing character
-strings (e.g. filename, element names) between C++ and Fortran.
-</P>
-<P>The filename has to be "ffield.reax" and it has to exist in the
+strings (e.g. filename, element names) between C++ and Fortran.</p>
+<p>The filename has to be &#8220;ffield.reax&#8221; and it has to exist in the
 directory you are running LAMMPS in.  This means you cannot prepend a
 path to the file in the potentials dir.  Rather, you should copy that
 file into the directory you are running from.  If you wish to use
-another ReaxFF potential file, then name it "ffield.reax" and put it
-in the directory you run from.
-</P>
-<P>In the ReaxFF potential file, near the top, after the general
+another ReaxFF potential file, then name it &#8220;ffield.reax&#8221; and put it
+in the directory you run from.</p>
+<p>In the ReaxFF potential file, near the top, after the general
 parameters, is the atomic parameters section that contains element
 names, each with a couple dozen numeric parameters.  If there are M
-elements specified in the <I>ffield</I> file, think of these as numbered 1
+elements specified in the <em>ffield</em> file, think of these as numbered 1
 to M. Each of the N indices you specify for the N atom types of LAMMPS
 atoms must be an integer from 1 to M.  Atoms with LAMMPS type 1 will
 be mapped to whatever element you specify as the first index value,
 etc.  If a mapping value is specified as NULL, the mapping is not
 performed.  This can be used when a ReaxFF potential is used as part
-of the <I>hybrid</I> pair style.  The NULL values are placeholders for atom
-types that will be used with other potentials.
-</P>
-<P>IMPORTANT NOTE: Currently the reax pair style cannot be used as part
-of the <I>hybrid</I> pair style.  Some additional changes still need to be
-made to enable this.
-</P>
-<P>As an example, say your LAMMPS simulation has 4 atom types and the
-elements are ordered as C, H, O, N in the <I>ffield</I> file.  If you want
+of the <em>hybrid</em> pair style.  The NULL values are placeholders for atom
+types that will be used with other potentials.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Currently the reax pair style cannot be used as part
+of the <em>hybrid</em> pair style.  Some additional changes still need to be
+made to enable this.</p>
+</div>
+<p>As an example, say your LAMMPS simulation has 4 atom types and the
+elements are ordered as C, H, O, N in the <em>ffield</em> file.  If you want
 the LAMMPS atom type 1 and 2 to be C, type 3 to be N, and type 4 to be
-H, you would use the following pair_coeff command:
-</P>
-<PRE>pair_coeff * * ffield.reax 1 1 4 2 
-</PRE>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-mix, shift, table, and tail options.
-</P>
-<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
-files</A>, since it is stored in potential files.  Thus, you
+H, you would use the following pair_coeff command:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * ffield.reax 1 1 4 2
+</pre></div>
+</div>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+mix, shift, table, and tail options.</p>
+<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files.  Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>The ReaxFF potential files provided with LAMMPS in the potentials
-directory are parameterized for real <A HREF = "units.html">units</A>.  You can use
+script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>The ReaxFF potential files provided with LAMMPS in the potentials
+directory are parameterized for real <a class="reference internal" href="units.html"><em>units</em></a>.  You can use
 the ReaxFF potential with any LAMMPS units, but you would need to
 create your own potential file with coefficients listed in the
-appropriate units if your simulation doesn't use "real" units.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_reax_c.html">pair_style reax/c</A>,
-<A HREF = "fix_reax_bonds.html">fix_reax_bonds</A>
-</P>
-<P><B>Default:</B> 
-</P>
-<P>The keyword defaults are <I>hbcut</I> = 6, <I>hbnewflag</I> = 1, <I>tripflag</I> = 1,
-<I>precision</I> = 1.0e-6.
-</P>
-<HR>
+appropriate units if your simulation doesn&#8217;t use &#8220;real&#8221; units.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_reax_c.html"><em>pair_style reax/c</em></a>,
+<a class="reference internal" href="fix_reax_bonds.html"><em>fix_reax_bonds</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The keyword defaults are <em>hbcut</em> = 6, <em>hbnewflag</em> = 1, <em>tripflag</em> = 1,
+<em>precision</em> = 1.0e-6.</p>
+<hr class="docutils" />
+<p id="chenoweth-2008"><strong>(Chenoweth_2008)</strong> Chenoweth, van Duin and Goddard,
+Journal of Physical Chemistry A, 112, 1040-1053 (2008).</p>
+</div>
+</div>
 
-<A NAME = "Chenoweth_2008"></A>
 
-<P><B>(Chenoweth_2008)</B> Chenoweth, van Duin and Goddard, 
-Journal of Physical Chemistry A, 112, 1040-1053 (2008).
-</P>
-</HTML>
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diff --git a/doc/pair_reax_c.html b/doc/pair_reax_c.html
index 49e0e59e1a..743cced110 100644
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+++ b/doc/pair_reax_c.html
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>pair_style reax/c command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style reax/c cfile keyword value 
-</PRE>
-<UL><LI>cfile = NULL or name of a control file 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<PRE>keyword = <I>checkqeq</I> or <I>lgvdw</I> or <I>safezone</I> or <I>mincap</I>
-  <I>checkqeq</I> value = <I>yes</I> or <I>no</I> = whether or not to require qeq/reax fix 
-  <I>lgvdw</I> value = <I>yes</I> or <I>no</I> = whether or not to use a low gradient vdW correction
-  <I>safezone</I> = factor used for array allocation
-  <I>mincap</I> = minimum size for array allocation 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style reax/c NULL
+      
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+        
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+            <a href="Section_commands.html#comm">Commands</a>
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+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-reax-c-command">
+<span id="index-0"></span><h1>pair_style reax/c command<a class="headerlink" href="#pair-style-reax-c-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style reax/c cfile keyword value
+</pre></div>
+</div>
+<ul class="simple">
+<li>cfile = NULL or name of a control file</li>
+<li>zero or more keyword/value pairs may be appended</li>
+</ul>
+<pre class="literal-block">
+keyword = <em>checkqeq</em> or <em>lgvdw</em> or <em>safezone</em> or <em>mincap</em>
+  <em>checkqeq</em> value = <em>yes</em> or <em>no</em> = whether or not to require qeq/reax fix
+  <em>lgvdw</em> value = <em>yes</em> or <em>no</em> = whether or not to use a low gradient vdW correction
+  <em>safezone</em> = factor used for array allocation
+  <em>mincap</em> = minimum size for array allocation
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style reax/c NULL
 pair_style reax/c controlfile checkqeq no
 pair_style reax/c NULL lgvdw yes
 pair_style reax/c NULL safezone 1.6 mincap 100
-pair_coeff * * ffield.reax C H O N 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>reax/c</I> computes the ReaxFF potential of van Duin, Goddard and
+pair_coeff * * ffield.reax C H O N
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>reax/c</em> computes the ReaxFF potential of van Duin, Goddard and
 co-workers.  ReaxFF uses distance-dependent bond-order functions to
 represent the contributions of chemical bonding to the potential
 energy. There is more than one version of ReaxFF.  The version
 implemented in LAMMPS uses the functional forms documented in the
-supplemental information of the following paper: <A HREF = "#Chenoweth_2008">(Chenoweth et al.,
-2008)</A>.  The version integrated into LAMMPS matches
+supplemental information of the following paper: <a class="reference internal" href="#chenoweth-2008"><span>(Chenoweth et al., 2008)</span></a>.  The version integrated into LAMMPS matches
 the most up-to-date version of ReaxFF as of summer 2010.  For more
 technical details about the pair reax/c implementation of ReaxFF, see
-the <A HREF = "#Aktulga">(Aktulga)</A> paper.
-</P>
-<P>The <I>reax/c</I> style differs from the <A HREF = "pair_reax.html">pair_style reax</A>
-command in the lo-level implementation details.  The <I>reax</I> style is a
-Fortran library, linked to LAMMPS.  The <I>reax/c</I> style was initially
+the <a class="reference internal" href="#aktulga"><span>(Aktulga)</span></a> paper.</p>
+<p>The <em>reax/c</em> style differs from the <a class="reference internal" href="pair_reax.html"><em>pair_style reax</em></a>
+command in the lo-level implementation details.  The <em>reax</em> style is a
+Fortran library, linked to LAMMPS.  The <em>reax/c</em> style was initially
 implemented as stand-alone C code and is now integrated into LAMMPS as
-a package.
-</P>
-<P>LAMMPS provides several different versions of ffield.reax in its
+a package.</p>
+<p>LAMMPS provides several different versions of ffield.reax in its
 potentials dir, each called potentials/ffield.reax.label.  These are
 documented in potentials/README.reax.  The default ffield.reax
-contains parameterizations for the following elements: C, H, O, N, S.
-</P>
-<P>The format of these files is identical to that used originally by van
-Duin.  We have tested the accuracy of <I>pair_style reax/c</I> potential
+contains parameterizations for the following elements: C, H, O, N, S.</p>
+<p>The format of these files is identical to that used originally by van
+Duin.  We have tested the accuracy of <em>pair_style reax/c</em> potential
 against the original ReaxFF code for the systems mentioned above.  You
 can use other ffield files for specific chemical systems that may be
 available elsewhere (but note that their accuracy may not have been
-tested).
-</P>
-<P>IMPORTANT NOTE: We do not distribute a wide variety of ReaxFF force
-field files with LAMMPS.  Adri van Duin's group at PSU is the central
+tested).</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">We do not distribute a wide variety of ReaxFF force
+field files with LAMMPS.  Adri van Duin&#8217;s group at PSU is the central
 repository for this kind of data as they are continuously deriving and
 updating parameterizations for different classes of materials.  You
 can visit their WWW site at
-<A HREF = "http://www.engr.psu.edu/adri">http://www.engr.psu.edu/adri</A>, register
-as a "new user", and then submit a request to their group describing
+<a class="reference external" href="http://www.engr.psu.edu/adri">http://www.engr.psu.edu/adri</a>, register
+as a &#8220;new user&#8221;, and then submit a request to their group describing
 material(s) you are interested in modeling with ReaxFF.  They can tell
 you what is currently available or what it would take to create a
-suitable ReaxFF parameterization.
-</P>
-<P>The <I>cfile</I> setting can be specified as NULL, in which case default
+suitable ReaxFF parameterization.</p>
+</div>
+<p>The <em>cfile</em> setting can be specified as NULL, in which case default
 settings are used. A control file can be specified which defines
-values of control variables. Some control variables are 
+values of control variables. Some control variables are
 global parameters for the ReaxFF potential. Others define certain
-performance and output settings. 
+performance and output settings.
 Each line in the control file specifies the value for
 a control variable.  The format of the control file is described
-below. 
-</P>
-<P>IMPORTANT NOTE: The LAMMPS default values for the ReaxFF global parameters 
+below.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The LAMMPS default values for the ReaxFF global parameters
 correspond to those used by
-Adri van Duin's stand-alone serial code. If these are changed by
+Adri van Duin&#8217;s stand-alone serial code. If these are changed by
 setting control variables in the control file, the results from
-LAMMPS and the serial code will not agree.
-</P>
-<P>Two examples using <I>pair_style reax/c</I> are provided in the examples/reax
-sub-directory, along with corresponding examples for 
-<A HREF = "pair_reax.html">pair_style reax</A>.
-</P>
-<P>Use of this pair style requires that a charge be defined for every
-atom.  See the <A HREF = "atom_style.html">atom_style</A> and
-<A HREF = "read_data.html">read_data</A> commands for details on how to specify
-charges.
-</P>
-<P>The ReaxFF parameter files provided were created using a charge
+LAMMPS and the serial code will not agree.</p>
+</div>
+<p>Two examples using <em>pair_style reax/c</em> are provided in the examples/reax
+sub-directory, along with corresponding examples for
+<a class="reference internal" href="pair_reax.html"><em>pair_style reax</em></a>.</p>
+<p>Use of this pair style requires that a charge be defined for every
+atom.  See the <a class="reference internal" href="atom_style.html"><em>atom_style</em></a> and
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> commands for details on how to specify
+charges.</p>
+<p>The ReaxFF parameter files provided were created using a charge
 equilibration (QEq) model for handling the electrostatic interactions.
-Therefore, by default, LAMMPS requires that the <A HREF = "fix_qeq_reax.html">fix
-qeq/reax</A> command be used with <I>pair_style reax/c</I>
+Therefore, by default, LAMMPS requires that the <a class="reference internal" href="fix_qeq_reax.html"><em>fix qeq/reax</em></a> command be used with <em>pair_style reax/c</em>
 when simulating a ReaxFF model, to equilibrate charge each timestep.
-Using the keyword <I>checkqeq</I> with the value <I>no</I> 
-turns off the check for <I>fix qeq/reax</I>,
+Using the keyword <em>checkqeq</em> with the value <em>no</em>
+turns off the check for <em>fix qeq/reax</em>,
 allowing a simulation to be run without charge equilibration.
 In this case, the static charges you
 assign to each atom will be used for computing the electrostatic
 interactions in the system.
-See the <A HREF = "fix_qeq_reax.html">fix qeq/reax</A> command for details.
-</P>
-<P>Using the optional keyword <I>lgvdw</I> with the value <I>yes</I> turns on 
-the low-gradient correction of the ReaxFF/C for long-range 
-London Dispersion, as described in the <A HREF = "#Liu_2011">(Liu)</A> paper. Force field 
-file <I>ffield.reax.lg</I> is designed for this correction, and is trained
-for several energetic materials (see "Liu"). When using lg-correction, 
-recommended value for parameter <I>thb</I> is 0.01, which can be set in the 
-control file.  Note: Force field files are different for the original 
-or lg corrected pair styles, using wrong ffield file generates an error message.
-</P>
-<P>Optional keywords <I>safezone</I> and <I>mincap</I> are used for allocating 
-reax/c arrays.  Increase these values can avoid memory problems, such 
-as segmentation faults and bondchk failed errors, that could occur under 
-certain conditions.
-</P>
-<P>The thermo variable <I>evdwl</I> stores the sum of all the ReaxFF potential
+See the <a class="reference internal" href="fix_qeq_reax.html"><em>fix qeq/reax</em></a> command for details.</p>
+<p>Using the optional keyword <em>lgvdw</em> with the value <em>yes</em> turns on
+the low-gradient correction of the ReaxFF/C for long-range
+London Dispersion, as described in the <a class="reference internal" href="#liu-2011"><span>(Liu)</span></a> paper. Force field
+file <em>ffield.reax.lg</em> is designed for this correction, and is trained
+for several energetic materials (see &#8220;Liu&#8221;). When using lg-correction,
+recommended value for parameter <em>thb</em> is 0.01, which can be set in the
+control file.  Note: Force field files are different for the original
+or lg corrected pair styles, using wrong ffield file generates an error message.</p>
+<p>Optional keywords <em>safezone</em> and <em>mincap</em> are used for allocating
+reax/c arrays.  Increase these values can avoid memory problems, such
+as segmentation faults and bondchk failed errors, that could occur under
+certain conditions.</p>
+<p>The thermo variable <em>evdwl</em> stores the sum of all the ReaxFF potential
 energy contributions, with the exception of the Coulombic and charge
 equilibration contributions which are stored in the thermo variable
-<I>ecoul</I>.  The output of these quantities is controlled by the
-<A HREF = "thermo.html">thermo</A> command.
-</P>
-<P>This pair style tallies a breakdown of the total ReaxFF potential
-energy into sub-categories, which can be accessed via the <A HREF = "compute_pair.html">compute
-pair</A> command as a vector of values of length 14.
+<em>ecoul</em>.  The output of these quantities is controlled by the
+<a class="reference internal" href="thermo.html"><em>thermo</em></a> command.</p>
+<p>This pair style tallies a breakdown of the total ReaxFF potential
+energy into sub-categories, which can be accessed via the <a class="reference internal" href="compute_pair.html"><em>compute pair</em></a> command as a vector of values of length 14.
 The 14 values correspond to the following sub-categories (the variable
-names in italics match those used in the original FORTRAN ReaxFF code):
-</P>
-<OL><LI><I>eb</I> = bond energy
-<LI><I>ea</I> = atom energy
-<LI><I>elp</I> = lone-pair energy
-<LI><I>emol</I> = molecule energy (always 0.0)
-<LI><I>ev</I> = valence angle energy
-<LI><I>epen</I> = double-bond valence angle penalty
-<LI><I>ecoa</I> = valence angle conjugation energy
-<LI><I>ehb</I> = hydrogen bond energy
-<LI><I>et</I> = torsion energy
-<LI><I>eco</I> = conjugation energy 
-<LI><I>ew</I> = van der Waals energy
-<LI><I>ep</I> = Coulomb energy
-<LI><I>efi</I> = electric field energy (always 0.0)
-<LI><I>eqeq</I> = charge equilibration energy 
-</OL>
-<P>To print these quantities to the log file (with descriptive column
-headings) the following commands could be included in an input script:
-</P>
-<PRE>compute reax all pair reax/c
-variable eb  	 equal c_reax[1]
-variable ea  	 equal c_reax[2] 
+names in italics match those used in the original FORTRAN ReaxFF code):</p>
+<ol class="arabic simple">
+<li><em>eb</em> = bond energy</li>
+<li><em>ea</em> = atom energy</li>
+<li><em>elp</em> = lone-pair energy</li>
+<li><em>emol</em> = molecule energy (always 0.0)</li>
+<li><em>ev</em> = valence angle energy</li>
+<li><em>epen</em> = double-bond valence angle penalty</li>
+<li><em>ecoa</em> = valence angle conjugation energy</li>
+<li><em>ehb</em> = hydrogen bond energy</li>
+<li><em>et</em> = torsion energy</li>
+<li><em>eco</em> = conjugation energy</li>
+<li><em>ew</em> = van der Waals energy</li>
+<li><em>ep</em> = Coulomb energy</li>
+<li><em>efi</em> = electric field energy (always 0.0)</li>
+<li><em>eqeq</em> = charge equilibration energy</li>
+</ol>
+<p>To print these quantities to the log file (with descriptive column
+headings) the following commands could be included in an input script:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute reax all pair reax/c
+variable eb           equal c_reax[1]
+variable ea           equal c_reax[2]
 ...
-variable eqeq 	 equal c_reax[14]
-thermo_style custom step temp epair v_eb v_ea ... v_eqeq 
-</PRE>
-<P>Only a single pair_coeff command is used with the <I>reax/c</I> style which
+variable eqeq         equal c_reax[14]
+thermo_style custom step temp epair v_eb v_ea ... v_eqeq
+</pre></div>
+</div>
+<p>Only a single pair_coeff command is used with the <em>reax/c</em> style which
 specifies a ReaxFF potential file with parameters for all needed
 elements.  These are mapped to LAMMPS atom types by specifying N
 additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:
-</P>
-<UL><LI>filename
-<LI>N indices = ReaxFF elements 
-</UL>
-<P>The filename is the ReaxFF potential file.  Unlike for the <I>reax</I>
-pair style, any filename can be used.
-</P>
-<P>In the ReaxFF potential file, near the top, after the general
+where N is the number of LAMMPS atom types:</p>
+<ul class="simple">
+<li>filename</li>
+<li>N indices = ReaxFF elements</li>
+</ul>
+<p>The filename is the ReaxFF potential file.  Unlike for the <em>reax</em>
+pair style, any filename can be used.</p>
+<p>In the ReaxFF potential file, near the top, after the general
 parameters, is the atomic parameters section that contains element
 names, each with a couple dozen numeric parameters.  If there are M
-elements specified in the <I>ffield</I> file, think of these as numbered 1
+elements specified in the <em>ffield</em> file, think of these as numbered 1
 to M. Each of the N indices you specify for the N atom types of LAMMPS
 atoms must be an integer from 1 to M.  Atoms with LAMMPS type 1 will
 be mapped to whatever element you specify as the first index value,
 etc.  If a mapping value is specified as NULL, the mapping is not
-performed.  This can be used when the <I>reax/c</I> style is used as part
-of the <I>hybrid</I> pair style.  The NULL values are placeholders for atom
-types that will be used with other potentials.
-</P>
-<P>As an example, say your LAMMPS simulation has 4 atom types and the
-elements are ordered as C, H, O, N in the <I>ffield</I> file.  If you want
+performed.  This can be used when the <em>reax/c</em> style is used as part
+of the <em>hybrid</em> pair style.  The NULL values are placeholders for atom
+types that will be used with other potentials.</p>
+<p>As an example, say your LAMMPS simulation has 4 atom types and the
+elements are ordered as C, H, O, N in the <em>ffield</em> file.  If you want
 the LAMMPS atom type 1 and 2 to be C, type 3 to be N, and type 4 to be
-H, you would use the following pair_coeff command:
-</P>
-<PRE>pair_coeff * * ffield.reax C C N H 
-</PRE>
-<HR>
-
-<P>The format of a line in the control file is as follows:
-</P>
-<PRE>variable_name value 
-</PRE>
-<P>and it may be followed by an "!" character and a trailing comment.
-</P>
-<P>If the value of a control variable is not specified, then default
+H, you would use the following pair_coeff command:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * ffield.reax C C N H
+</pre></div>
+</div>
+<hr class="docutils" />
+<p>The format of a line in the control file is as follows:</p>
+<div class="highlight-python"><div class="highlight"><pre>variable_name value
+</pre></div>
+</div>
+<p>and it may be followed by an &#8221;!&#8221; character and a trailing comment.</p>
+<p>If the value of a control variable is not specified, then default
 values are used.  What follows is the list of variables along with a
-brief description of their use and default values.
-</P>
-<P>simulation_name: Output files produced by <I>pair_style reax/c</I> carry
+brief description of their use and default values.</p>
+<p>simulation_name: Output files produced by <em>pair_style reax/c</em> carry
 this name + extensions specific to their contents.  Partial energies
-are reported with a ".pot" extension, while the trajectory file has
-".trj" extension.
-</P>
-<P>tabulate_long_range: To improve performance, long range interactions
+are reported with a &#8221;.pot&#8221; extension, while the trajectory file has
+&#8221;.trj&#8221; extension.</p>
+<p>tabulate_long_range: To improve performance, long range interactions
 can optionally be tabulated (0 means no tabulation). Value of this
 variable denotes the size of the long range interaction table.  The
-range from 0 to long range cutoff (defined in the <I>ffield</I> file) is
-divided into <I>tabulate_long_range</I> points.  Then at the start of
+range from 0 to long range cutoff (defined in the <em>ffield</em> file) is
+divided into <em>tabulate_long_range</em> points.  Then at the start of
 simulation, we fill in the entries of the long range interaction table
 by computing the energies and forces resulting from van der Waals and
 Coulomb interactions between every possible atom type pairs present in
 the input system.  During the simulation we consult to the long range
 interaction table to estimate the energy and forces between a pair of
 atoms. Linear interpolation is used for estimation. (default value =
-0)
-</P>
-<P>energy_update_freq: Denotes the frequency (in number of steps) of
-writes into the partial energies file. (default value = 0)
-</P>
-<P>nbrhood_cutoff: Denotes the near neighbors cutoff (in Angstroms)
-regarding the bonded interactions. (default value = 5.0)
-</P>
-<P>hbond_cutoff: Denotes the cutoff distance (in Angstroms) for hydrogen
-bond interactions.(default value = 7.5. Value of 0.0 turns off hydrogen 
-		bonds)
-</P>
-<P>bond_graph_cutoff: is the threshold used in determining what is a
+0)</p>
+<p>energy_update_freq: Denotes the frequency (in number of steps) of
+writes into the partial energies file. (default value = 0)</p>
+<p>nbrhood_cutoff: Denotes the near neighbors cutoff (in Angstroms)
+regarding the bonded interactions. (default value = 5.0)</p>
+<p>hbond_cutoff: Denotes the cutoff distance (in Angstroms) for hydrogen
+bond interactions.(default value = 7.5. Value of 0.0 turns off hydrogen</p>
+<blockquote>
+<div>bonds)</div></blockquote>
+<p>bond_graph_cutoff: is the threshold used in determining what is a
 physical bond, what is not. Bonds and angles reported in the
-trajectory file rely on this cutoff. (default value = 0.3)
-</P>
-<P>thb_cutoff: cutoff value for the strength of bonds to be considered in
-three body interactions. (default value = 0.001)
-</P>
-<P>thb_cutoff_sq: cutoff value for the strength of bond order products 
-to be considered in three body interactions. (default value = 0.00001)
-</P>
-<P>write_freq: Frequency of writes into the trajectory file. (default
-value = 0)
-</P>
-<P>traj_title: Title of the trajectory - not the name of the trajectory
-file.
-</P>
-<P>atom_info: 1 means print only atomic positions + charge (default = 0)
-</P>
-<P>atom_forces: 1 adds net forces to atom lines in the trajectory file
-(default = 0)
-</P>
-<P>atom_velocities: 1 adds atomic velocities to atoms line (default = 0)
-</P>
-<P>bond_info: 1 prints bonds in the trajectory file (default = 0)
-</P>
-<P>angle_info: 1 prints angles in the trajectory file (default = 0)
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-mix, shift, table, and tail options.
-</P>
-<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
-files</A>, since it is stored in potential files.  Thus, you
+trajectory file rely on this cutoff. (default value = 0.3)</p>
+<p>thb_cutoff: cutoff value for the strength of bonds to be considered in
+three body interactions. (default value = 0.001)</p>
+<p>thb_cutoff_sq: cutoff value for the strength of bond order products
+to be considered in three body interactions. (default value = 0.00001)</p>
+<p>write_freq: Frequency of writes into the trajectory file. (default
+value = 0)</p>
+<p>traj_title: Title of the trajectory - not the name of the trajectory
+file.</p>
+<p>atom_info: 1 means print only atomic positions + charge (default = 0)</p>
+<p>atom_forces: 1 adds net forces to atom lines in the trajectory file
+(default = 0)</p>
+<p>atom_velocities: 1 adds atomic velocities to atoms line (default = 0)</p>
+<p>bond_info: 1 prints bonds in the trajectory file (default = 0)</p>
+<p>angle_info: 1 prints angles in the trajectory file (default = 0)</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+mix, shift, table, and tail options.</p>
+<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files.  Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This pair style is part of the USER-REAXC package.  It is only enabled
-if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>The ReaxFF potential files provided with LAMMPS in the potentials
-directory are parameterized for real <A HREF = "units.html">units</A>.  You can use
+script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This pair style is part of the USER-REAXC package.  It is only enabled
+if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>The ReaxFF potential files provided with LAMMPS in the potentials
+directory are parameterized for real <a class="reference internal" href="units.html"><em>units</em></a>.  You can use
 the ReaxFF potential with any LAMMPS units, but you would need to
 create your own potential file with coefficients listed in the
-appropriate units if your simulation doesn't use "real" units.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "fix_qeq_reax.html">fix qeq/reax</A>, <A HREF = "fix_reax_bonds.html">fix
-reax/c/bonds</A>, <A HREF = "fix_reaxc_species.html">fix
-reax/c/species</A>, <A HREF = "pair_reax.html">pair_style
-reax</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The keyword defaults are checkqeq = yes, lgvdw = no, safezone = 1.2,
-mincap = 50.
-</P>
-<HR>
+appropriate units if your simulation doesn&#8217;t use &#8220;real&#8221; units.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="fix_qeq_reax.html"><em>fix qeq/reax</em></a>, <a class="reference internal" href="fix_reax_bonds.html"><em>fix reax/c/bonds</em></a>, <a class="reference internal" href="fix_reaxc_species.html"><em>fix reax/c/species</em></a>, <a class="reference internal" href="pair_reax.html"><em>pair_style reax</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The keyword defaults are checkqeq = yes, lgvdw = no, safezone = 1.2,
+mincap = 50.</p>
+<hr class="docutils" />
+<p id="chenoweth-2008"><strong>(Chenoweth_2008)</strong> Chenoweth, van Duin and Goddard,
+Journal of Physical Chemistry A, 112, 1040-1053 (2008).</p>
+<p id="aktulga">(Aktulga) Aktulga, Fogarty, Pandit, Grama, Parallel Computing, 38,
+245-259 (2012).</p>
+<p id="liu-2011"><strong>(Liu)</strong> L. Liu, Y. Liu, S. V. Zybin, H. Sun and W. A. Goddard, Journal
+of Physical Chemistry A, 115, 11016-11022 (2011).</p>
+</div>
+</div>
 
-<A NAME = "Chenoweth_2008"></A>
 
-<P><B>(Chenoweth_2008)</B> Chenoweth, van Duin and Goddard, 
-Journal of Physical Chemistry A, 112, 1040-1053 (2008).
-</P>
-<A NAME = "Aktulga"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P>(Aktulga) Aktulga, Fogarty, Pandit, Grama, Parallel Computing, 38,
-245-259 (2012).
-</P>
-<A NAME = "Liu_2011"></A>
+  <hr/>
 
-<P><B>(Liu)</B> L. Liu, Y. Liu, S. V. Zybin, H. Sun and W. A. Goddard, Journal
-of Physical Chemistry A, 115, 11016-11022 (2011).
-</P>
-</HTML>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
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-
-
-<HR>
-
-<H3>pair_style resquared command 
-</H3>
-<H3>pair_style resquared/gpu command 
-</H3>
-<H3>pair_style resquared/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style resquared cutoff 
-</PRE>
-<UL><LI>cutoff = global cutoff for interactions (distance units) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style resquared 10.0
-pair_coeff * * 1.0 1.0 1.7 3.4 3.4 1.0 1.0 1.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>resquared</I> computes the RE-squared anisotropic interaction
-<A HREF = "#Everaers">(Everaers)</A>, <A HREF = "#Babadi">(Babadi)</A> between pairs of
+      
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+            <a href="Section_commands.html#comm">Commands</a>
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+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-resquared-command">
+<span id="index-0"></span><h1>pair_style resquared command<a class="headerlink" href="#pair-style-resquared-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-resquared-gpu-command">
+<h1>pair_style resquared/gpu command<a class="headerlink" href="#pair-style-resquared-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-resquared-omp-command">
+<h1>pair_style resquared/omp command<a class="headerlink" href="#pair-style-resquared-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style resquared cutoff
+</pre></div>
+</div>
+<ul class="simple">
+<li>cutoff = global cutoff for interactions (distance units)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style resquared 10.0
+pair_coeff * * 1.0 1.0 1.7 3.4 3.4 1.0 1.0 1.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>resquared</em> computes the RE-squared anisotropic interaction
+<a class="reference internal" href="#everaers"><span>(Everaers)</span></a>, <a class="reference internal" href="#babadi"><span>(Babadi)</span></a> between pairs of
 ellipsoidal and/or spherical Lennard-Jones particles.  For ellipsoidal
 interactions, the potential considers the ellipsoid as being comprised
 of small spheres of size sigma.  LJ particles are a single sphere of
 size sigma.  The distinction is made to allow the pair style to make
-efficient calculations of ellipsoid/solvent interactions.
-</P>
-<P>Details for the equations used are given in the references below and
-in <A HREF = "PDF/pair_resquared_extra.pdf">this supplementary document</A>.
-</P>
-<P>Use of this pair style requires the NVE, NVT, or NPT fixes with the
-<I>asphere</I> extension (e.g. <A HREF = "fix_nve_asphere.html">fix nve/asphere</A>) in
-order to integrate particle rotation.  Additionally, <A HREF = "atom_style.html">atom_style
-ellipsoid</A> should be used since it defines the
-rotational state and the size and shape of each ellipsoidal particle.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+efficient calculations of ellipsoid/solvent interactions.</p>
+<p>Details for the equations used are given in the references below and
+in <a class="reference external" href="PDF/pair_resquared_extra.pdf">this supplementary document</a>.</p>
+<p>Use of this pair style requires the NVE, NVT, or NPT fixes with the
+<em>asphere</em> extension (e.g. <a class="reference internal" href="fix_nve_asphere.html"><em>fix nve/asphere</em></a>) in
+order to integrate particle rotation.  Additionally, <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a> should be used since it defines the
+rotational state and the size and shape of each ellipsoidal particle.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands:
-</P>
-<UL><LI>A12 = Energy Prefactor/Hamaker constant (energy units)
-<LI>sigma = atomic interaction diameter (distance units)
-<LI>epsilon_i_a = relative well depth of type I for side-to-side interactions
-<LI>epsilon_i_b = relative well depth of type I for face-to-face interactions
-<LI>epsilon_i_c = relative well depth of type I for end-to-end interactions
-<LI>epsilon_j_a = relative well depth of type J for side-to-side interactions
-<LI>epsilon_j_b = relative well depth of type J for face-to-face interactions
-<LI>epsilon_j_c = relative well depth of type J for end-to-end interactions
-<LI>cutoff (distance units) 
-</UL>
-<P>The parameters used depend on the type of the interacting particles,
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands:</p>
+<ul class="simple">
+<li>A12 = Energy Prefactor/Hamaker constant (energy units)</li>
+<li>sigma = atomic interaction diameter (distance units)</li>
+<li>epsilon_i_a = relative well depth of type I for side-to-side interactions</li>
+<li>epsilon_i_b = relative well depth of type I for face-to-face interactions</li>
+<li>epsilon_i_c = relative well depth of type I for end-to-end interactions</li>
+<li>epsilon_j_a = relative well depth of type J for side-to-side interactions</li>
+<li>epsilon_j_b = relative well depth of type J for face-to-face interactions</li>
+<li>epsilon_j_c = relative well depth of type J for end-to-end interactions</li>
+<li>cutoff (distance units)</li>
+</ul>
+<p>The parameters used depend on the type of the interacting particles,
 i.e. ellipsoids or LJ spheres.  The type of a particle is determined
 by the diameters specified for its 3 shape paramters.  If all 3 shape
 parameters = 0.0, then the particle is treated as an LJ sphere.  The
 epsilon_i_* or epsilon_j_* parameters are ignored for LJ spheres.  If
-the 3 shape paraemters are > 0.0, then the particle is treated as an
-ellipsoid (even if the 3 parameters are equal to each other).
-</P>
-<P>A12 specifies the energy prefactor which depends on the types of the
-two interacting particles.
-</P>
-<P>For ellipsoid/ellipsoid interactions, the interaction is computed by
+the 3 shape paraemters are &gt; 0.0, then the particle is treated as an
+ellipsoid (even if the 3 parameters are equal to each other).</p>
+<p>A12 specifies the energy prefactor which depends on the types of the
+two interacting particles.</p>
+<p>For ellipsoid/ellipsoid interactions, the interaction is computed by
 the formulas in the supplementary docuement referenced above.  A12 is
-the Hamaker constant as described in <A HREF = "#Everaers">(Everaers)</A>. In LJ
-units:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_resquared.jpg">
-</CENTER>
-<P>where rho gives the number density of the spherical particles
+the Hamaker constant as described in <a class="reference internal" href="#everaers"><span>(Everaers)</span></a>. In LJ
+units:</p>
+<img alt="_images/pair_resquared.jpg" class="align-center" src="_images/pair_resquared.jpg" />
+<p>where rho gives the number density of the spherical particles
 composing the ellipsoids and epsilon_LJ determines the interaction
-strength of the spherical particles.
-</P>
-<P>For ellipsoid/LJ sphere interactions, the interaction is also computed
+strength of the spherical particles.</p>
+<p>For ellipsoid/LJ sphere interactions, the interaction is also computed
 by the formulas in the supplementary docuement referenced above.  A12
-has a modifed form (see <A HREF = "PDF/pair_resquared_extra.pdf">here</A> for
-details):
-</P>
-<CENTER><IMG SRC = "Eqs/pair_resquared2.jpg">
-</CENTER>
-<P>For ellipsoid/LJ sphere interactions, a correction to the distance-
+has a modifed form (see <a class="reference external" href="PDF/pair_resquared_extra.pdf">here</a> for
+details):</p>
+<img alt="_images/pair_resquared2.jpg" class="align-center" src="_images/pair_resquared2.jpg" />
+<p>For ellipsoid/LJ sphere interactions, a correction to the distance-
 of-closest approach equation has been implemented to reduce the error
-from two particles of disparate sizes; see <A HREF = "PDF/pair_resquared_extra.pdf">this supplementary
-document</A>.
-</P>
-<P>For LJ sphere/LJ sphere interactions, the interaction is computed
+from two particles of disparate sizes; see <a class="reference external" href="PDF/pair_resquared_extra.pdf">this supplementary document</a>.</p>
+<p>For LJ sphere/LJ sphere interactions, the interaction is computed
 using the standard Lennard-Jones formula, which is much cheaper to
 compute than the ellipsoidal formulas.  A12 is used as epsilon in the
-standard LJ formula:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_resquared3.jpg">
-</CENTER>
-<P>and the specified <I>sigma</I> is used as the sigma in the standard LJ
-formula.
-</P>
-<P>When one of both of the interacting particles are ellipsoids, then
-<I>sigma</I> specifies the diameter of the continuous distribution of
+standard LJ formula:</p>
+<img alt="_images/pair_resquared3.jpg" class="align-center" src="_images/pair_resquared3.jpg" />
+<p>and the specified <em>sigma</em> is used as the sigma in the standard LJ
+formula.</p>
+<p>When one of both of the interacting particles are ellipsoids, then
+<em>sigma</em> specifies the diameter of the continuous distribution of
 constituent particles within each ellipsoid used to model the
 RE-squared potential.  Note that this is a different meaning for
-<I>sigma</I> than the <A HREF = "pair_gayberne.html">pair_style gayberne</A> potential
-uses.
-</P>
-<P>The epsilon_i and epsilon_j coefficients are defined for atom types,
+<em>sigma</em> than the <a class="reference internal" href="pair_gayberne.html"><em>pair_style gayberne</em></a> potential
+uses.</p>
+<p>The epsilon_i and epsilon_j coefficients are defined for atom types,
 not for pairs of atom types.  Thus, in a series of pair_coeff
-commands, they only need to be specified once for each atom type.
-</P>
-<P>Specifically, if any of epsilon_i_a, epsilon_i_b, epsilon_i_c are
+commands, they only need to be specified once for each atom type.</p>
+<p>Specifically, if any of epsilon_i_a, epsilon_i_b, epsilon_i_c are
 non-zero, the three values are assigned to atom type I.  If all the
 epsilon_i values are zero, they are ignored.  If any of epsilon_j_a,
 epsilon_j_b, epsilon_j_c are non-zero, the three values are assigned
 to atom type J.  If all three epsilon_i values are zero, they are
 ignored.  Thus the typical way to define the epsilon_i and epsilon_j
-coefficients is to list their values in "pair_coeff I J" commands when
+coefficients is to list their values in &#8220;pair_coeff I J&#8221; commands when
 I = J, but set them to 0.0 when I != J.  If you do list them when I !=
 J, you should insure they are consistent with their values in other
-pair_coeff commands.
-</P>
-<P>Note that if this potential is being used as a sub-style of
-<A HREF = "pair_hybrid.html">pair_style hybrid</A>, and there is no "pair_coeff I I"
+pair_coeff commands.</p>
+<p>Note that if this potential is being used as a sub-style of
+<a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a>, and there is no &#8220;pair_coeff I I&#8221;
 setting made for RE-squared for a particular type I (because I-I
 interactions are computed by another hybrid pair potential), then you
 still need to insure the epsilon a,b,c coefficients are assigned to
-that type in a "pair_coeff I J" command.
-</P>
-<P>For large uniform molecules it has been shown that the epsilon_*_*
+that type in a &#8220;pair_coeff I J&#8221; command.</p>
+<p>For large uniform molecules it has been shown that the epsilon_*_*
 energy parameters are approximately representable in terms of local
-contact curvatures <A HREF = "#Everaers">(Everaers)</A>:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_resquared4.jpg">
-</CENTER>
-<P>where a, b, and c give the particle diameters.
-</P>
-<P>The last coefficient is optional.  If not specified, the global cutoff
-specified in the pair_style command is used.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+contact curvatures <a class="reference internal" href="#everaers"><span>(Everaers)</span></a>:</p>
+<img alt="_images/pair_resquared4.jpg" class="align-center" src="_images/pair_resquared4.jpg" />
+<p>where a, b, and c give the particle diameters.</p>
+<p>The last coefficient is optional.  If not specified, the global cutoff
+specified in the pair_style command is used.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distance can be mixed, but only for sphere pairs.  The
-default mix value is <I>geometric</I>.  See the "pair_modify" command for
+default mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command for
 details.  Other type pairs cannot be mixed, due to the different
 meanings of the energy prefactors used to calculate the interactions
 and the implicit dependence of the ellipsoid-sphere interaction on the
 equation for the Hamaker constant presented here.  Mixing of sigma and
 epsilon followed by calculation of the energy prefactors using the
-equations above is recommended.
-</P>
-<P>This pair styles supports the <A HREF = "pair_modify.html">pair_modify</A> shift
+equations above is recommended.</p>
+<p>This pair styles supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
 option for the energy of the Lennard-Jones portion of the pair
 interaction, but only for sphere-sphere interactions.  There is no
 shifting performed for ellipsoidal interactions due to the anisotropic
-dependence of the interaction.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
-for this pair style.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+dependence of the interaction.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
+for this pair style.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 tail option for adding long-range tail corrections to energy and
-pressure.
-</P>
-<P>This pair style writes its information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords of the <A HREF = "run_style.html">run_style
-command</A>.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>This style is part of the ASPHERE package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>This pair style requires that atoms be ellipsoids as defined by the
-<A HREF = "atom_style.html">atom_style ellipsoid</A> command.
-</P>
-<P>Particles acted on by the potential can be finite-size aspherical or
+pressure.</p>
+<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords of the <a class="reference internal" href="run_style.html"><em>run_style command</em></a>.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This style is part of the ASPHERE package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>This pair style requires that atoms be ellipsoids as defined by the
+<a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a> command.</p>
+<p>Particles acted on by the potential can be finite-size aspherical or
 spherical particles, or point particles.  Spherical particles have all
 3 of their shape parameters equal to each other.  Point particles have
-all 3 of their shape parameters equal to 0.0.
-</P>
-<P>The distance-of-closest-approach approximation used by LAMMPS becomes 
-less accurate when high-aspect ratio ellipsoids are used.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "fix_nve_asphere.html">fix nve/asphere</A>,
-<A HREF = "compute_temp_asphere.html">compute temp/asphere</A>, <A HREF = "pair_gayberne.html">pair_style
-gayberne</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+all 3 of their shape parameters equal to 0.0.</p>
+<p>The distance-of-closest-approach approximation used by LAMMPS becomes
+less accurate when high-aspect ratio ellipsoids are used.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="fix_nve_asphere.html"><em>fix nve/asphere</em></a>,
+<a class="reference internal" href="compute_temp_asphere.html"><em>compute temp/asphere</em></a>, <a class="reference internal" href="pair_gayberne.html"><em>pair_style gayberne</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="everaers"><strong>(Everaers)</strong> Everaers and Ejtehadi, Phys Rev E, 67, 041710 (2003).</p>
+<p id="babadi"><strong>(Berardi)</strong> Babadi, Ejtehadi, Everaers, J Comp Phys, 219, 770-779 (2006).</p>
+</div>
+</div>
 
-<A NAME = "Everaers"></A>
 
-<P><B>(Everaers)</B> Everaers and Ejtehadi, Phys Rev E, 67, 041710 (2003).
-</P>
-<A NAME = "Babadi"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Berardi)</B> Babadi, Ejtehadi, Everaers, J Comp Phys, 219, 770-779 (2006).
-</P>
-</HTML>
+  <hr/>
+
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+++ b/doc/pair_sdk.html
@@ -1,169 +1,329 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>pair_style lj/sdk command 
-</H3>
-<H3>pair_style lj/sdk/gpu command 
-</H3>
-<H3>pair_style lj/sdk/kk command 
-</H3>
-<H3>pair_style lj/sdk/omp command 
-</H3>
-<H3>pair_style lj/sdk/coul/long command 
-</H3>
-<H3>pair_style lj/sdk/coul/long/gpu command 
-</H3>
-<H3>pair_style lj/sdk/coul/long/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style style args 
-</PRE>
-<UL><LI>style = <I>lj/sdk</I> or <I>lj/sdk/coul/long</I>
-<LI>args = list of arguments for a particular style 
-</UL>
-<PRE>  <I>lj/sdk</I> args = cutoff
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style lj/sdk command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-lj-sdk-command">
+<span id="index-0"></span><h1>pair_style lj/sdk command<a class="headerlink" href="#pair-style-lj-sdk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-sdk-gpu-command">
+<h1>pair_style lj/sdk/gpu command<a class="headerlink" href="#pair-style-lj-sdk-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-sdk-kk-command">
+<h1>pair_style lj/sdk/kk command<a class="headerlink" href="#pair-style-lj-sdk-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-sdk-omp-command">
+<h1>pair_style lj/sdk/omp command<a class="headerlink" href="#pair-style-lj-sdk-omp-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-sdk-coul-long-command">
+<h1>pair_style lj/sdk/coul/long command<a class="headerlink" href="#pair-style-lj-sdk-coul-long-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-sdk-coul-long-gpu-command">
+<h1>pair_style lj/sdk/coul/long/gpu command<a class="headerlink" href="#pair-style-lj-sdk-coul-long-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-lj-sdk-coul-long-omp-command">
+<h1>pair_style lj/sdk/coul/long/omp command<a class="headerlink" href="#pair-style-lj-sdk-coul-long-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style style args
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>lj/sdk</em> or <em>lj/sdk/coul/long</em></li>
+<li>args = list of arguments for a particular style</li>
+</ul>
+<pre class="literal-block">
+<em>lj/sdk</em> args = cutoff
     cutoff = global cutoff for Lennard Jones interactions (distance units)
-  <I>lj/sdk/coul/long</I> args = cutoff (cutoff2)
+  <em>lj/sdk/coul/long</em> args = cutoff (cutoff2)
     cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units) 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style lj/sdk 2.5
-pair_coeff 1 1 lj12_6 1 1.1 2.8 
-</PRE>
-<PRE>pair_style lj/sdk/coul/long 10.0
+    cutoff2 = global cutoff for Coulombic (optional) (distance units)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/sdk 2.5
+pair_coeff 1 1 lj12_6 1 1.1 2.8
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/sdk/coul/long 10.0
 pair_style lj/sdk/coul/long 10.0 12.0
-pair_coeff 1 1 lj9_6 100.0 3.5 12.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>lj/sdk</I> styles compute a 9/6, 12/4, or 12/6 Lennard-Jones potential,
-given by
-</P>
-<CENTER><IMG SRC = "Eqs/pair_cmm.jpg">
-</CENTER>
-<P>as required for the SDK Coarse-grained MD parametrization discussed in
-<A HREF = "#Shinoda">(Shinoda)</A> and <A HREF = "#DeVane">(DeVane)</A>.  Rc is the cutoff.
-</P>
-<P>Style <I>lj/sdk/coul/long</I> computes the adds Coulombic interactions 
-with an additional damping factor applied so it can be used in 
-conjunction with the <A HREF = "kspace_style.html">kspace_style</A> command and
-its <I>ewald</I> or <I>pppm</I> or <I>pppm/cg</I> option.  The Coulombic cutoff
+pair_coeff 1 1 lj9_6 100.0 3.5 12.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>lj/sdk</em> styles compute a 9/6, 12/4, or 12/6 Lennard-Jones potential,
+given by</p>
+<img alt="_images/pair_cmm.jpg" class="align-center" src="_images/pair_cmm.jpg" />
+<p>as required for the SDK Coarse-grained MD parametrization discussed in
+<a class="reference internal" href="#shinoda"><span>(Shinoda)</span></a> and <a class="reference internal" href="#devane"><span>(DeVane)</span></a>.  Rc is the cutoff.</p>
+<p>Style <em>lj/sdk/coul/long</em> computes the adds Coulombic interactions
+with an additional damping factor applied so it can be used in
+conjunction with the <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command and
+its <em>ewald</em> or <em>pppm</em> or <em>pppm/cg</em> option.  The Coulombic cutoff
 specified for this style means that pairwise interactions within
 this distance are computed directly; interactions outside that
-distance are computed in reciprocal space.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+distance are computed in reciprocal space.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands, or by mixing as described below:
-</P>
-<UL><LI>cg_type (lj9_6, lj12_4, or lj12_6)
-<LI>epsilon (energy units)
-<LI>sigma (distance units)
-<LI>cutoff1 (distance units) 
-</UL>
-<P>Note that sigma is defined in the LJ formula as the zero-crossing
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands, or by mixing as described below:</p>
+<ul class="simple">
+<li>cg_type (lj9_6, lj12_4, or lj12_6)</li>
+<li>epsilon (energy units)</li>
+<li>sigma (distance units)</li>
+<li>cutoff1 (distance units)</li>
+</ul>
+<p>Note that sigma is defined in the LJ formula as the zero-crossing
 distance for the potential, not as the energy minimum. The prefactors
-are chosen so that the potential minimum is at -epsilon.
-</P>
-<P>The latter 2 coefficients are optional.  If not specified, the global
+are chosen so that the potential minimum is at -epsilon.</p>
+<p>The latter 2 coefficients are optional.  If not specified, the global
 LJ and Coulombic cutoffs specified in the pair_style command are used.
 If only one cutoff is specified, it is used as the cutoff for both LJ
 and Coulombic interactions for this type pair.  If both coefficients
 are specified, they are used as the LJ and Coulombic cutoffs for this
-type pair.
-</P>
-<P>For <I>lj/sdk/coul/long</I> only the LJ cutoff can be specified since a
+type pair.</p>
+<p>For <em>lj/sdk/coul/long</em> only the LJ cutoff can be specified since a
 Coulombic cutoff cannot be specified for an individual I,J type pair.
 All type pairs use the same global Coulombic cutoff specified in the
-pair_style command.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I> or <I>opt</I> suffix are
+pair_style command.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em> or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP, and OPT packages respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, and rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
-and cutoff distance for all of the lj/sdk pair styles <I>cannot</I> be mixed,
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, and rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+and cutoff distance for all of the lj/sdk pair styles <em>cannot</em> be mixed,
 since different pairs may have different exponents. So all parameters
-for all pairs have to be specified explicitly through the "pair_coeff"
+for all pairs have to be specified explicitly through the &#8220;pair_coeff&#8221;
 command. Defining then in a data file is also not supported, due to
-limitations of that file format.
-</P>
-<P>All of the lj/sdk pair styles support the
-<A HREF = "pair_modify.html">pair_modify</A> shift option for the energy of the
-Lennard-Jones portion of the pair interaction.
-</P>
-<P>The <I>lj/sdk/coul/long</I> pair styles support the
-<A HREF = "pair_modify.html">pair_modify</A> table option since they can tabulate
-the short-range portion of the long-range Coulombic interaction.
-</P>
-<P>All of the lj/sdk pair styles write their information to <A HREF = "restart.html">binary
-restart files</A>, so pair_style and pair_coeff commands do
-not need to be specified in an input script that reads a restart file.
-</P>
-<P>The lj/sdk and lj/cut/coul/long pair styles do not support 
-the use of the <I>inner</I>, <I>middle</I>, and <I>outer</I> keywords of the <A HREF = "run_style.html">run_style
-respa</A> command.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>All of the lj/sdk pair styles are part of the USER-CG-CMM package.
-The <I>lj/sdk/coul/long</I> style also requires the KSPACE package to be
+limitations of that file format.</p>
+<p>All of the lj/sdk pair styles support the
+<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift option for the energy of the
+Lennard-Jones portion of the pair interaction.</p>
+<p>The <em>lj/sdk/coul/long</em> pair styles support the
+<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option since they can tabulate
+the short-range portion of the long-range Coulombic interaction.</p>
+<p>All of the lj/sdk pair styles write their information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do
+not need to be specified in an input script that reads a restart file.</p>
+<p>The lj/sdk and lj/cut/coul/long pair styles do not support
+the use of the <em>inner</em>, <em>middle</em>, and <em>outer</em> keywords of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>All of the lj/sdk pair styles are part of the USER-CG-CMM package.
+The <em>lj/sdk/coul/long</em> style also requires the KSPACE package to be
 built (which is enabled by default).  They are only enabled if LAMMPS
-was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "angle_sdk.html">angle_style sdk</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="angle_sdk.html"><em>angle_style sdk</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="shinoda"><strong>(Shinoda)</strong> Shinoda, DeVane, Klein, Mol Sim, 33, 27 (2007).</p>
+<p id="devane"><strong>(DeVane)</strong>  Shinoda, DeVane, Klein, Soft Matter, 4, 2453-2462 (2008).</p>
+</div>
+</div>
 
-<A NAME = "Shinoda"></A>
 
-<P><B>(Shinoda)</B> Shinoda, DeVane, Klein, Mol Sim, 33, 27 (2007).
-</P>
-<A NAME = "DeVane"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(DeVane)</B>  Shinoda, DeVane, Klein, Soft Matter, 4, 2453-2462 (2008).
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@@ -1,201 +1,353 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>pair_style snap command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style snap 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style snap
-pair_coeff * * snap InP.snapcoeff In P InP.snapparam In In P P 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>snap</I> computes interactions 
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style snap command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-snap-command">
+<span id="index-0"></span><h1>pair_style snap command<a class="headerlink" href="#pair-style-snap-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style snap
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style snap
+pair_coeff * * snap InP.snapcoeff In P InP.snapparam In In P P
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>snap</em> computes interactions
 using the spectral neighbor analysis potential (SNAP)
-<A HREF = "#Thompson2014">(Thompson)</A>. Like the GAP framework of Bartok et al.
-<A HREF = "#Bartok2010">(Bartok2010)</A>, <A HREF = "#Bartok2013">(Bartok2013)</A> 
+<a class="reference internal" href="#thompson2014"><span>(Thompson)</span></a>. Like the GAP framework of Bartok et al.
+<a class="reference internal" href="#bartok2010"><span>(Bartok2010)</span></a>, <a class="reference internal" href="#bartok2013"><span>(Bartok2013)</span></a>
 it uses bispectrum components
 to characterize the local neighborhood of each atom
 in a very general way. The mathematical definition of the
-bispectrum calculation used by SNAP is identical 
-to that used of <A HREF = "compute_sna_atom.html">compute sna/atom</A>. 
+bispectrum calculation used by SNAP is identical
+to that used of <a class="reference internal" href="compute_sna_atom.html"><em>compute sna/atom</em></a>.
 In SNAP, the total energy is decomposed into a sum over
-atom energies. The energy of atom <I>i</I> is 
-expressed as a weighted sum over bispectrum components.
-</P>
-<CENTER><IMG SRC = "Eqs/pair_snap.jpg">
-</CENTER>
-<P>where <I>B_k^i</I> is the <I>k</I>-th bispectrum component of atom <I>i</I>, 
-and <I>beta_k^alpha_i</I> is the corresponding linear coefficient 
-that depends on <I>alpha_i</I>, the SNAP element of atom <I>i</I>. The
+atom energies. The energy of atom <em>i</em> is
+expressed as a weighted sum over bispectrum components.</p>
+<img alt="_images/pair_snap.jpg" class="align-center" src="_images/pair_snap.jpg" />
+<p>where <em>B_k^i</em> is the <em>k</em>-th bispectrum component of atom <em>i</em>,
+and <em>beta_k^alpha_i</em> is the corresponding linear coefficient
+that depends on <em>alpha_i</em>, the SNAP element of atom <em>i</em>. The
 number of bispectrum components used and their definitions
-depend on the values of <I>twojmax</I> and <I>diagonalstyle</I>
+depend on the values of <em>twojmax</em> and <em>diagonalstyle</em>
 defined in the SNAP parameter file described below.
-The bispectrum calculation is described in more detail 
-in <A HREF = "compute_sna_atom.html">compute sna/atom</A>.
-</P>
-<P>Note that unlike for other potentials, cutoffs for SNAP potentials are
+The bispectrum calculation is described in more detail
+in <a class="reference internal" href="compute_sna_atom.html"><em>compute sna/atom</em></a>.</p>
+<p>Note that unlike for other potentials, cutoffs for SNAP potentials are
 not set in the pair_style or pair_coeff command; they are specified in
-the SNAP potential files themselves.
-</P>
-<P>Only a single pair_coeff command is used with the <I>snap</I> style which
+the SNAP potential files themselves.</p>
+<p>Only a single pair_coeff command is used with the <em>snap</em> style which
 specifies two SNAP files and the list SNAP element(s) to be
-extracted.  
+extracted.
 The SNAP elements are mapped to LAMMPS atom types by specifying
 N additional arguments after the 2nd filename in the pair_coeff
-command, where N is the number of LAMMPS atom types:
-</P>
-<UL><LI>SNAP element file
-<LI>Elem1, Elem2, ...
-<LI>SNAP parameter file
-<LI>N element names = mapping of SNAP elements to atom types 
-</UL>
-<P>As an example, if a LAMMPS indium phosphide simulation has 4 atoms 
+command, where N is the number of LAMMPS atom types:</p>
+<ul class="simple">
+<li>SNAP element file</li>
+<li>Elem1, Elem2, ...</li>
+<li>SNAP parameter file</li>
+<li>N element names = mapping of SNAP elements to atom types</li>
+</ul>
+<p>As an example, if a LAMMPS indium phosphide simulation has 4 atoms
 types, with the first two being indium and the 3rd and 4th being
-phophorous, the pair_coeff command would look like this:
-</P>
-<PRE>pair_coeff * * snap InP.snapcoeff In P InP.snapparam In In P P 
-</PRE>
-<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types. 
-The two filenames are for the element and parameter files, respectively. 
-The 'In' and 'P' arguments (between the file names) are the two elements 
-which will be extracted from the element file. The 
-two trailing 'In' arguments map LAMMPS atom types 1 and 2 to the 
-SNAP 'In' element. The two trailing 'P' arguments map LAMMPS atom types 
-3 and 4 to the SNAP 'P' element.
-</P>
-<P>If a SNAP mapping value is 
-specified as NULL, the mapping is not performed. 
-This can be used when a <I>snap</I> potential is used as part of the
-<I>hybrid</I> pair style.  The NULL values are placeholders for atom types
-that will be used with other potentials.
-</P>
-<P>The name of the SNAP element file usually ends in the 
-".snapcoeff" extension. It may contain coefficients 
+phophorous, the pair_coeff command would look like this:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * snap InP.snapcoeff In P InP.snapparam In In P P
+</pre></div>
+</div>
+<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+The two filenames are for the element and parameter files, respectively.
+The &#8216;In&#8217; and &#8216;P&#8217; arguments (between the file names) are the two elements
+which will be extracted from the element file. The
+two trailing &#8216;In&#8217; arguments map LAMMPS atom types 1 and 2 to the
+SNAP &#8216;In&#8217; element. The two trailing &#8216;P&#8217; arguments map LAMMPS atom types
+3 and 4 to the SNAP &#8216;P&#8217; element.</p>
+<p>If a SNAP mapping value is
+specified as NULL, the mapping is not performed.
+This can be used when a <em>snap</em> potential is used as part of the
+<em>hybrid</em> pair style.  The NULL values are placeholders for atom types
+that will be used with other potentials.</p>
+<p>The name of the SNAP element file usually ends in the
+&#8221;.snapcoeff&#8221; extension. It may contain coefficients
 for many SNAP elements.
 Only those elements listed in the pair_coeff command are extracted.
-The name of the SNAP parameter file usually ends in the ".snapparam"
-extension. It contains a small number 
-of parameters that define the overall form of the SNAP potential. 
-See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
-to specify the path for these files. 
-</P>
-<P>Quite commonly,
+The name of the SNAP parameter file usually ends in the &#8221;.snapparam&#8221;
+extension. It contains a small number
+of parameters that define the overall form of the SNAP potential.
+See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways
+to specify the path for these files.</p>
+<p>Quite commonly,
 SNAP potentials are combined with one or more other LAMMPS pair styles
-using the <I>hybrid/overlay</I> pair style. As an example, the SNAP 
-tantalum potential provided in the LAMMPS potentials directory 
-combines the <I>snap</I> and <I>zbl</I> pair styles. It is invoked 
-by the following commands: 
-</P>
-<PRE>	variable zblcutinner equal 4
-	variable zblcutouter equal 4.8
-	variable zblz equal 73
-	pair_style hybrid/overlay &
-	zbl ${zblcutinner} ${zblcutouter} snap
-	pair_coeff * * zbl 0.0 
-	pair_coeff 1 1 zbl ${zblz}
-	pair_coeff * * snap ../potentials/Ta06A.snapcoeff Ta &
-	../potentials/Ta06A.snapparam Ta 
-</PRE>
-<P>It is convenient to keep these commands in a separate file that can
-be inserted in any LAMMPS input script using the <A HREF = "include.html">include</A>
-command.
-</P>
-<P>The top of the SNAP element file can contain any number of blank and comment 
+using the <em>hybrid/overlay</em> pair style. As an example, the SNAP
+tantalum potential provided in the LAMMPS potentials directory
+combines the <em>snap</em> and <em>zbl</em> pair styles. It is invoked
+by the following commands:</p>
+<div class="highlight-python"><div class="highlight"><pre>variable zblcutinner equal 4
+     variable zblcutouter equal 4.8
+     variable zblz equal 73
+     pair_style hybrid/overlay &amp;
+     zbl ${zblcutinner} ${zblcutouter} snap
+     pair_coeff * * zbl 0.0
+     pair_coeff 1 1 zbl ${zblz}
+     pair_coeff * * snap ../potentials/Ta06A.snapcoeff Ta &amp;
+     ../potentials/Ta06A.snapparam Ta
+</pre></div>
+</div>
+<p>It is convenient to keep these commands in a separate file that can
+be inserted in any LAMMPS input script using the <a class="reference internal" href="include.html"><em>include</em></a>
+command.</p>
+<p>The top of the SNAP element file can contain any number of blank and comment
 lines (start with #), but follows a strict
-format after that. The first non-blank non-comment 
-line must contain two integers:
-</P>
-<UL><LI>nelem  = Number of elements
-<LI>ncoeff = Number of coefficients 
-</UL>
-<P>This is followed by one block for each of the <I>nelem</I> elements. 
-The first line of each block contains three entries:
-</P>
-<UL><LI>Element symbol (text string)
-<LI>R = Element radius (distance units)
-<LI>w = Element weight (dimensionless) 
-</UL>
-<P>This line is followed by <I>ncoeff</I> coefficients, one per line.
-</P>
-<P>The SNAP parameter file can contain blank and comment lines (start
+format after that. The first non-blank non-comment
+line must contain two integers:</p>
+<ul class="simple">
+<li>nelem  = Number of elements</li>
+<li>ncoeff = Number of coefficients</li>
+</ul>
+<p>This is followed by one block for each of the <em>nelem</em> elements.
+The first line of each block contains three entries:</p>
+<ul class="simple">
+<li>Element symbol (text string)</li>
+<li>R = Element radius (distance units)</li>
+<li>w = Element weight (dimensionless)</li>
+</ul>
+<p>This line is followed by <em>ncoeff</em> coefficients, one per line.</p>
+<p>The SNAP parameter file can contain blank and comment lines (start
 with #) anywhere. Each non-blank non-comment line must contain one
-keyword/value pair. The required keywords are <I>rcutfac</I> and
-<I>twojmax</I>. Optional keywords are <I>rfac0</I>, <I>rmin0</I>, <I>diagonalstyle</I>,
-and <I>switchflag</I>.
-</P>
-<P>The default values for these keywords are
-</P>
-<UL><LI><I>rfac0</I> = 0.99363
-<LI><I>rmin0</I> = 0.0
-<LI><I>diagonalstyle</I> = 3
-<LI><I>switchflag</I> = 0 
-</UL>
-<P>Detailed definitions of these keywords are given on the <A HREF = "compute_sna_atom.html">compute
-sna/atom</A> doc page.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, where types I and J correspond to
+keyword/value pair. The required keywords are <em>rcutfac</em> and
+<em>twojmax</em>. Optional keywords are <em>rfac0</em>, <em>rmin0</em>, <em>diagonalstyle</em>,
+and <em>switchflag</em>.</p>
+<p>The default values for these keywords are</p>
+<ul class="simple">
+<li><em>rfac0</em> = 0.99363</li>
+<li><em>rmin0</em> = 0.0</li>
+<li><em>diagonalstyle</em> = 3</li>
+<li><em>switchflag</em> = 0</li>
+</ul>
+<p>Detailed definitions of these keywords are given on the <a class="reference internal" href="compute_sna_atom.html"><em>compute sna/atom</em></a> doc page.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, where types I and J correspond to
 two different element types, mixing is performed by LAMMPS with
 user-specifiable parameters as described above.  You never need to
-specify a pair_coeff command with I != J arguments for this style.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift, table, and tail options.
-</P>
-<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
-files</A>, since it is stored in potential files.  Thus, you
+specify a pair_coeff command with I != J arguments for this style.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift, table, and tail options.</p>
+<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files.  Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
+script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This style is part of the SNAP package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_sna_atom.html"><em>compute sna/atom</em></a>,
+<a class="reference internal" href="compute_sna_atom.html"><em>compute snad/atom</em></a>,
+<a class="reference internal" href="compute_sna_atom.html"><em>compute snav/atom</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="thompson2014"><strong>(Thompson)</strong> Thompson, Swiler, Trott, Foiles, Tucker, under review, preprint
+available at <a class="reference external" href="http://arxiv.org/abs/1409.3880">arXiv:1409.3880</a></p>
+<p id="bartok2010"><strong>(Bartok2010)</strong> Bartok, Payne, Risi, Csanyi, Phys Rev Lett, 104, 136403 (2010).</p>
+<p id="bartok2013"><strong>(Bartok2013)</strong> Bartok, Gillan, Manby, Csanyi, Phys Rev B 87, 184115 (2013).</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This style is part of the SNAP package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_sna_atom.html">compute sna/atom</A>,
-<A HREF = "compute_sna_atom.html">compute snad/atom</A>,
-<A HREF = "compute_sna_atom.html">compute snav/atom</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
 
-<A NAME = "Thompson2014"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Thompson)</B> Thompson, Swiler, Trott, Foiles, Tucker, under review, preprint 
-available at <A HREF = "http://arxiv.org/abs/1409.3880">arXiv:1409.3880</A>
-</P>
-<A NAME = "Bartok2010"></A>
+  <hr/>
 
-<P><B>(Bartok2010)</B> Bartok, Payne, Risi, Csanyi, Phys Rev Lett, 104, 136403 (2010).
-</P>
-<A NAME = "Bartok2013"></A>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
 
-<P><B>(Bartok2013)</B> Bartok, Gillan, Manby, Csanyi, Phys Rev B 87, 184115 (2013).
-</P>
-</HTML>
+</footer>
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diff --git a/doc/pair_soft.html b/doc/pair_soft.html
index e99ddacd65..2aa30db7d3 100644
--- a/doc/pair_soft.html
+++ b/doc/pair_soft.html
@@ -1,143 +1,312 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>pair_style soft command 
-</H3>
-<H3>pair_style soft/gpu command 
-</H3>
-<H3>pair_style soft/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style soft cutoff 
-</PRE>
-<UL><LI>cutoff = global cutoff for soft interactions (distance units) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style soft 2.5
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style soft command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-soft-command">
+<span id="index-0"></span><h1>pair_style soft command<a class="headerlink" href="#pair-style-soft-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-soft-gpu-command">
+<h1>pair_style soft/gpu command<a class="headerlink" href="#pair-style-soft-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-soft-omp-command">
+<h1>pair_style soft/omp command<a class="headerlink" href="#pair-style-soft-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style soft cutoff
+</pre></div>
+</div>
+<ul class="simple">
+<li>cutoff = global cutoff for soft interactions (distance units)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style soft 2.5
 pair_coeff * * 10.0
-pair_coeff 1 1 10.0 3.0 
-</PRE>
-<PRE>pair_style soft 2.5
+pair_coeff 1 1 10.0 3.0
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style soft 2.5
 pair_coeff * * 0.0
 variable prefactor equal ramp(0,30)
-fix 1 all adapt 1 pair soft a * * v_prefactor 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>soft</I> computes pairwise interactions with the formula
-</P>
-<CENTER><IMG SRC = "Eqs/pair_soft.jpg">
-</CENTER>
-<P>It is useful for pushing apart overlapping atoms, since it does not
+fix 1 all adapt 1 pair soft a * * v_prefactor
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>soft</em> computes pairwise interactions with the formula</p>
+<img alt="_images/pair_soft.jpg" class="align-center" src="_images/pair_soft.jpg" />
+<p>It is useful for pushing apart overlapping atoms, since it does not
 blow up as r goes to 0.  A is a pre-factor that can be made to vary in
 time from the start to the end of the run (see discussion below),
 e.g. to start with a very soft potential and slowly harden the
-interactions over time.  Rc is the cutoff.  See the <A HREF = "fix_nve_limit.html">fix
-nve/limit</A> command for another way to push apart
-overlapping atoms.
-</P>
-<P>The following coefficients must be defined for each pair of atom types
-via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples above,
+interactions over time.  Rc is the cutoff.  See the <a class="reference internal" href="fix_nve_limit.html"><em>fix nve/limit</em></a> command for another way to push apart
+overlapping atoms.</p>
+<p>The following coefficients must be defined for each pair of atom types
+via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples above,
 or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands, or by mixing as described below:
-</P>
-<UL><LI>A (energy units)
-<LI>cutoff (distance units) 
-</UL>
-<P>The last coefficient is optional.  If not specified, the global soft
-cutoff is used.
-</P>
-<P>IMPORTANT NOTE: The syntax for <A HREF = "pair_coeff.html">pair_coeff</A> with a
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands, or by mixing as described below:</p>
+<ul class="simple">
+<li>A (energy units)</li>
+<li>cutoff (distance units)</li>
+</ul>
+<p>The last coefficient is optional.  If not specified, the global soft
+cutoff is used.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The syntax for <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> with a
 single A coeff is different in the current version of LAMMPS than in
 older versions which took two values, Astart and Astop, to ramp
 between them.  This functionality is now available in a more general
-form through the <A HREF = "fix_adapt.html">fix adapt</A> command, as explained
+form through the <a class="reference internal" href="fix_adapt.html"><em>fix adapt</em></a> command, as explained
 below.  Note that if you use an old input script and specify Astart
 and Astop without a cutoff, then LAMMPS will interpret that as A and a
-cutoff, which is probabably not what you want.
-</P>
-<P>The <A HREF = "fix_adapt.html">fix adapt</A> command can be used to vary A for one
+cutoff, which is probabably not what you want.</p>
+</div>
+<p>The <a class="reference internal" href="fix_adapt.html"><em>fix adapt</em></a> command can be used to vary A for one
 or more pair types over the course of a simulation, in which case
 pair_coeff settings for A must still be specified, but will be
 overridden.  For example these commands will vary the prefactor A for
 all pairwise interactions from 0.0 at the beginning to 30.0 at the end
-of a run:
-</P>
-<PRE>variable prefactor equal ramp(0,30)
-fix 1 all adapt 1 pair soft a * * v_prefactor 
-</PRE>
-<P>Note that a formula defined by an <A HREF = "variable.html">equal-style variable</A>
+of a run:</p>
+<div class="highlight-python"><div class="highlight"><pre>variable prefactor equal ramp(0,30)
+fix 1 all adapt 1 pair soft a * * v_prefactor
+</pre></div>
+</div>
+<p>Note that a formula defined by an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a>
 can use the current timestep, elapsed time in the current run, elapsed
 time since the beginning of a series of runs, as well as access other
-variables.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+variables.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the A coefficient and cutoff
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the A coefficient and cutoff
 distance for this pair style can be mixed.  A is always mixed via a
-<I>geometric</I> rule.  The cutoff is mixed according to the pair_modify
-mix value.  The default mix value is <I>geometric</I>.  See the
-"pair_modify" command for details.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift option, since the pair interaction goes to 0.0 at the cutoff.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> table and tail options are not
-relevant for this pair style.
-</P>
-<P>This pair style writes its information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
+<em>geometric</em> rule.  The cutoff is mixed according to the pair_modify
+mix value.  The default mix value is <em>geometric</em>.  See the
+&#8220;pair_modify&#8221; command for details.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift option, since the pair interaction goes to 0.0 at the cutoff.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table and tail options are not
+relevant for this pair style.</p>
+<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="fix_nve_limit.html"><em>fix nve/limit</em></a>, <a class="reference internal" href="fix_adapt.html"><em>fix adapt</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "fix_nve_limit.html">fix nve/limit</A>, <A HREF = "fix_adapt.html">fix
-adapt</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
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index 570a324b87..68da3c2623 100644
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
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+  </ul>
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+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-sph-heatconduction-command">
+<span id="index-0"></span><h1>pair_style sph/heatconduction command<a class="headerlink" href="#pair-style-sph-heatconduction-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style sph/heatconduction
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style sph/heatconduction
+pair_coeff * * 1.0 2.4
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The sph/heatconduction style computes heat transport between SPH particles.
+The transport model is the diffusion euqation for the internal energy.</p>
+<p>See <a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</a> to using SPH in
+LAMMPS.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+above.</p>
+<ul class="simple">
+<li>D diffusion coefficient (length^2/time units)</li>
+<li>h kernel function cutoff (distance units)</li>
+</ul>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>This style does not support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.</p>
+<p>This style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift, table, and tail options.</p>
+<p>This style does not write information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Thus, you need to re-specify the pair_style and
+pair_coeff commands in an input script that reads a restart file.</p>
+<p>This style can only be used via the <em>pair</em> keyword of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the <em>inner</em>,
+<em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This pair style is part of the USER-SPH package.  It is only enabled
+if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, pair_sph/rhosum</p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
 
-<HR>
+           </div>
+          </div>
+          <footer>
+  
 
-<H3>pair_style sph/heatconduction command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style sph/heatconduction 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style sph/heatconduction
-pair_coeff * * 1.0 2.4 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The sph/heatconduction style computes heat transport between SPH particles.
-The transport model is the diffusion euqation for the internal energy.
-</P>
-<P>See <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</A> to using SPH in
-LAMMPS.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
-above.
-</P>
-<UL><LI>D diffusion coefficient (length^2/time units)
-<LI>h kernel function cutoff (distance units) 
-</UL>
-<HR>
+  <hr/>
 
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>This style does not support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.
-</P>
-<P>This style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift, table, and tail options.
-</P>
-<P>This style does not write information to <A HREF = "restart.html">binary restart
-files</A>.  Thus, you need to re-specify the pair_style and
-pair_coeff commands in an input script that reads a restart file.
-</P>
-<P>This style can only be used via the <I>pair</I> keyword of the <A HREF = "run_style.html">run_style
-respa</A> command.  It does not support the <I>inner</I>,
-<I>middle</I>, <I>outer</I> keywords.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This pair style is part of the USER-SPH package.  It is only enabled
-if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, pair_sph/rhosum
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
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\ No newline at end of file
diff --git a/doc/pair_sph_idealgas.html b/doc/pair_sph_idealgas.html
index 4d45b2959c..6b73170101 100644
--- a/doc/pair_sph_idealgas.html
+++ b/doc/pair_sph_idealgas.html
@@ -1,82 +1,248 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+  
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+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
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+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
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+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>pair_style sph/idealgas command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style sph/idealgas 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style sph/idealgas
-pair_coeff * * 1.0 2.4 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The sph/idealgas style computes pressure forces between particles
-according to the ideal gas equation of state:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_sph_ideal.jpg">
-</CENTER>
-<P>where gamma = 1.4 is the heat capacity ratio, rho is the local
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style sph/idealgas command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-sph-idealgas-command">
+<span id="index-0"></span><h1>pair_style sph/idealgas command<a class="headerlink" href="#pair-style-sph-idealgas-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style sph/idealgas
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style sph/idealgas
+pair_coeff * * 1.0 2.4
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The sph/idealgas style computes pressure forces between particles
+according to the ideal gas equation of state:</p>
+<img alt="_images/pair_sph_ideal.jpg" class="align-center" src="_images/pair_sph_ideal.jpg" />
+<p>where gamma = 1.4 is the heat capacity ratio, rho is the local
 density, and e is the internal energy per unit mass.  This pair style
-also computes Monaghan's artificial viscosity to prevent particles
-from interpentrating <A HREF = "#Monoghan">(Monaghan)</A>.
-</P>
-<P>See <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</A> to using SPH in
-LAMMPS.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
-above.
-</P>
-<UL><LI>nu artificial viscosity (no units)
-<LI>h kernel function cutoff (distance units) 
-</UL>
-<HR>
+also computes Monaghan&#8217;s artificial viscosity to prevent particles
+from interpentrating <a class="reference internal" href="pair_sph_taitwater.html#monoghan"><span>(Monaghan)</span></a>.</p>
+<p>See <a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</a> to using SPH in
+LAMMPS.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+above.</p>
+<ul class="simple">
+<li>nu artificial viscosity (no units)</li>
+<li>h kernel function cutoff (distance units)</li>
+</ul>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>This style does not support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.</p>
+<p>This style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift, table, and tail options.</p>
+<p>This style does not write information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Thus, you need to re-specify the pair_style and
+pair_coeff commands in an input script that reads a restart file.</p>
+<p>This style can only be used via the <em>pair</em> keyword of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the <em>inner</em>,
+<em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This pair style is part of the USER-SPH package.  It is only enabled
+if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, pair_sph/rhosum</p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="monoghan"><strong>(Monaghan)</strong> Monaghan and Gingold, Journal of Computational Physics,
+52, 374-389 (1983).</p>
+</div>
+</div>
 
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>This style does not support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.
-</P>
-<P>This style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift, table, and tail options.
-</P>
-<P>This style does not write information to <A HREF = "restart.html">binary restart
-files</A>.  Thus, you need to re-specify the pair_style and
-pair_coeff commands in an input script that reads a restart file.
-</P>
-<P>This style can only be used via the <I>pair</I> keyword of the <A HREF = "run_style.html">run_style
-respa</A> command.  It does not support the <I>inner</I>,
-<I>middle</I>, <I>outer</I> keywords.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This pair style is part of the USER-SPH package.  It is only enabled
-if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, pair_sph/rhosum
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
 
-<A NAME = "Monoghan"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Monaghan)</B> Monaghan and Gingold, Journal of Computational Physics,
-52, 374-389 (1983).
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
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+
+  </div>
+  
+
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+  
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+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
+            FILE_SUFFIX:'.html',
+            HAS_SOURCE:  true
+        };
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\ No newline at end of file
diff --git a/doc/pair_sph_lj.html b/doc/pair_sph_lj.html
index 60cbdc67c8..4082a6c592 100644
--- a/doc/pair_sph_lj.html
+++ b/doc/pair_sph_lj.html
@@ -1,86 +1,250 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
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+      &nbsp;
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+
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>pair_style sph/lj command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style sph/lj 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style sph/lj
-pair_coeff * * 1.0 2.4 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The sph/lj style computes pressure forces between particles according
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style sph/lj command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-sph-lj-command">
+<span id="index-0"></span><h1>pair_style sph/lj command<a class="headerlink" href="#pair-style-sph-lj-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style sph/lj
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style sph/lj
+pair_coeff * * 1.0 2.4
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The sph/lj style computes pressure forces between particles according
 to the Lennard-Jones equation of state, which is computed according to
-Ree's 1980 polynomial fit <A HREF = "#Ree">(Ree)</A>. The Lennard-Jones parameters
+Ree&#8217;s 1980 polynomial fit <a class="reference internal" href="#ree"><span>(Ree)</span></a>. The Lennard-Jones parameters
 epsilon and sigma are set to unity.  This pair style also computes
-Monaghan's artificial viscosity to prevent particles from
-interpentrating <A HREF = "#Monoghan">(Monaghan)</A>.
-</P>
-<P>See <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</A> to using SPH in
-LAMMPS.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
-above.
-</P>
-<UL><LI>nu artificial viscosity (no units)
-<LI>h kernel function cutoff (distance units) 
-</UL>
-<HR>
+Monaghan&#8217;s artificial viscosity to prevent particles from
+interpentrating <a class="reference internal" href="pair_sph_taitwater.html#monoghan"><span>(Monaghan)</span></a>.</p>
+<p>See <a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</a> to using SPH in
+LAMMPS.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+above.</p>
+<ul class="simple">
+<li>nu artificial viscosity (no units)</li>
+<li>h kernel function cutoff (distance units)</li>
+</ul>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>This style does not support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.</p>
+<p>This style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift, table, and tail options.</p>
+<p>This style does not write information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Thus, you need to re-specify the pair_style and
+pair_coeff commands in an input script that reads a restart file.</p>
+<p>This style can only be used via the <em>pair</em> keyword of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the <em>inner</em>,
+<em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>As noted above, the Lennard-Jones parameters epsilon and sigma are set
+to unity.</p>
+<p>This pair style is part of the USER-SPH package.  It is only enabled
+if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, pair_sph/rhosum</p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="ree"><strong>(Ree)</strong> Ree, Journal of Chemical Physics, 73, 5401 (1980).</p>
+<p id="monoghan"><strong>(Monaghan)</strong> Monaghan and Gingold, Journal of Computational Physics,
+52, 374-389 (1983).</p>
+</div>
+</div>
 
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>This style does not support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.
-</P>
-<P>This style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift, table, and tail options.
-</P>
-<P>This style does not write information to <A HREF = "restart.html">binary restart
-files</A>.  Thus, you need to re-specify the pair_style and
-pair_coeff commands in an input script that reads a restart file.
-</P>
-<P>This style can only be used via the <I>pair</I> keyword of the <A HREF = "run_style.html">run_style
-respa</A> command.  It does not support the <I>inner</I>,
-<I>middle</I>, <I>outer</I> keywords.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>As noted above, the Lennard-Jones parameters epsilon and sigma are set
-to unity.
-</P>
-<P>This pair style is part of the USER-SPH package.  It is only enabled
-if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, pair_sph/rhosum
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
 
-<A NAME = "Ree"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Ree)</B> Ree, Journal of Chemical Physics, 73, 5401 (1980).
-</P>
-<A NAME = "Monoghan"></A>
+  <hr/>
 
-<P><B>(Monaghan)</B> Monaghan and Gingold, Journal of Computational Physics,
-52, 374-389 (1983).
-</P>
-</HTML>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
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+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
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\ No newline at end of file
diff --git a/doc/pair_sph_rhosum.html b/doc/pair_sph_rhosum.html
index 7e3f38a91a..e2900cf870 100644
--- a/doc/pair_sph_rhosum.html
+++ b/doc/pair_sph_rhosum.html
@@ -1,69 +1,242 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style sph/rhosum command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-sph-rhosum-command">
+<span id="index-0"></span><h1>pair_style sph/rhosum command<a class="headerlink" href="#pair-style-sph-rhosum-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style sph/rhosum Nstep
+</pre></div>
+</div>
+<ul class="simple">
+<li>Nstep = timestep interval</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style sph/rhosum 10
+pair_coeff * * 2.4
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The sph/rhosum style computes the local particle mass density rho for
+SPH particles by kernel function interpolation, every Nstep timesteps.</p>
+<p>See <a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</a> to using SPH in
+LAMMPS.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+above.</p>
+<ul class="simple">
+<li>h (distance units)</li>
+</ul>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>This style does not support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.</p>
+<p>This style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift, table, and tail options.</p>
+<p>This style does not write information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Thus, you need to re-specify the pair_style and
+pair_coeff commands in an input script that reads a restart file.</p>
+<p>This style can only be used via the <em>pair</em> keyword of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the <em>inner</em>,
+<em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This pair style is part of the USER-SPH package.  It is only enabled
+if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, pair_sph/taitwater</p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
 
-<HR>
+           </div>
+          </div>
+          <footer>
+  
 
-<H3>pair_style sph/rhosum command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style sph/rhosum Nstep 
-</PRE>
-<UL><LI>Nstep = timestep interval 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style sph/rhosum 10
-pair_coeff * * 2.4 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The sph/rhosum style computes the local particle mass density rho for
-SPH particles by kernel function interpolation, every Nstep timesteps.
-</P>
-<P>See <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</A> to using SPH in
-LAMMPS.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
-above.
-</P>
-<UL><LI>h (distance units) 
-</UL>
-<HR>
+  <hr/>
 
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>This style does not support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.
-</P>
-<P>This style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift, table, and tail options.
-</P>
-<P>This style does not write information to <A HREF = "restart.html">binary restart
-files</A>.  Thus, you need to re-specify the pair_style and
-pair_coeff commands in an input script that reads a restart file.
-</P>
-<P>This style can only be used via the <I>pair</I> keyword of the <A HREF = "run_style.html">run_style
-respa</A> command.  It does not support the <I>inner</I>,
-<I>middle</I>, <I>outer</I> keywords.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This pair style is part of the USER-SPH package.  It is only enabled
-if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, pair_sph/taitwater
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
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+
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+  
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+  
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+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
+            FILE_SUFFIX:'.html',
+            HAS_SOURCE:  true
+        };
+    </script>
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+          SphinxRtdTheme.StickyNav.enable();
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+   
+
+</body>
+</html>
\ No newline at end of file
diff --git a/doc/pair_sph_taitwater.html b/doc/pair_sph_taitwater.html
index 7c350f2f37..63382cf9ab 100644
--- a/doc/pair_sph_taitwater.html
+++ b/doc/pair_sph_taitwater.html
@@ -1,85 +1,250 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
+  <meta charset="utf-8">
+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
+  <title>pair_style sph/taitwater command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
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+    <link rel="top" title="LAMMPS 15 May 2015 version documentation" href="index.html"/> 
+
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+    <nav data-toggle="wy-nav-shift" class="wy-nav-side">
+      <div class="wy-side-nav-search">
+        
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+          <a href="Manual.html" class="icon icon-home"> LAMMPS
+        
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+        
+        </a>
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+        
+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
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+        
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+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
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+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
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+      </nav>
 
 
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style sph/taitwater command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-sph-taitwater-command">
+<span id="index-0"></span><h1>pair_style sph/taitwater command<a class="headerlink" href="#pair-style-sph-taitwater-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style sph/taitwater
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style sph/taitwater
+pair_coeff * * 1000.0 1430.0 1.0 2.4
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The sph/taitwater style computes pressure forces between SPH particles
+according to Tait&#8217;s equation of state:</p>
+<img alt="_images/pair_sph_tait.jpg" class="align-center" src="_images/pair_sph_tait.jpg" />
+<p>where gamma = 7 and B = c_0^2 rho_0 / gamma, with rho_0 being the
+reference density and c_0 the reference speed of sound.</p>
+<p>This pair style also computes Monaghan&#8217;s artificial viscosity to
+prevent particles from interpentrating <span class="xref std std-ref">(Monaghan)</span>.</p>
+<p>See <a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</a> to using SPH in
+LAMMPS.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+above.</p>
+<ul class="simple">
+<li>rho0 reference density (mass/volume units)</li>
+<li>c0 reference soundspeed (distance/time units)</li>
+<li>nu artificial viscosity (no units)</li>
+<li>h kernel function cutoff (distance units)</li>
+</ul>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>This style does not support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.</p>
+<p>This style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift, table, and tail options.</p>
+<p>This style does not write information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Thus, you need to re-specify the pair_style and
+pair_coeff commands in an input script that reads a restart file.</p>
+<p>This style can only be used via the <em>pair</em> keyword of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the <em>inner</em>,
+<em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This pair style is part of the USER-SPH package.  It is only enabled
+if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, pair_sph/rhosum</p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="monoghan"><strong>(Monaghan)</strong> Monaghan and Gingold, Journal of Computational Physics,
+52, 374-389 (1983).</p>
+</div>
+</div>
 
 
-<HR>
+           </div>
+          </div>
+          <footer>
+  
 
-<H3>pair_style sph/taitwater command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style sph/taitwater 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style sph/taitwater
-pair_coeff * * 1000.0 1430.0 1.0 2.4 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The sph/taitwater style computes pressure forces between SPH particles
-according to Tait's equation of state:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_sph_tait.jpg">
-</CENTER>
-<P>where gamma = 7 and B = c_0^2 rho_0 / gamma, with rho_0 being the
-reference density and c_0 the reference speed of sound.
-</P>
-<P>This pair style also computes Monaghan's artificial viscosity to
-prevent particles from interpentrating <A HREF = "#Monaghan">(Monaghan)</A>.
-</P>
-<P>See <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</A> to using SPH in
-LAMMPS.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
-above.
-</P>
-<UL><LI>rho0 reference density (mass/volume units)
-<LI>c0 reference soundspeed (distance/time units)
-<LI>nu artificial viscosity (no units)
-<LI>h kernel function cutoff (distance units) 
-</UL>
-<HR>
+  <hr/>
 
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>This style does not support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.
-</P>
-<P>This style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift, table, and tail options.
-</P>
-<P>This style does not write information to <A HREF = "restart.html">binary restart
-files</A>.  Thus, you need to re-specify the pair_style and
-pair_coeff commands in an input script that reads a restart file.
-</P>
-<P>This style can only be used via the <I>pair</I> keyword of the <A HREF = "run_style.html">run_style
-respa</A> command.  It does not support the <I>inner</I>,
-<I>middle</I>, <I>outer</I> keywords.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This pair style is part of the USER-SPH package.  It is only enabled
-if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, pair_sph/rhosum
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
 
-<A NAME = "Monoghan"></A>
+</footer>
 
-<P><B>(Monaghan)</B> Monaghan and Gingold, Journal of Computational Physics,
-52, 374-389 (1983).
-</P>
-</HTML>
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
+            FILE_SUFFIX:'.html',
+            HAS_SOURCE:  true
+        };
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\ No newline at end of file
diff --git a/doc/pair_sph_taitwater_morris.html b/doc/pair_sph_taitwater_morris.html
index 4a2568ff79..1e1d5cc770 100644
--- a/doc/pair_sph_taitwater_morris.html
+++ b/doc/pair_sph_taitwater_morris.html
@@ -1,83 +1,248 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
+  <title>pair_style sph/taitwater/morris command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
+
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+    
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+    <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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+    <li>pair_style sph/taitwater/morris command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-sph-taitwater-morris-command">
+<span id="index-0"></span><h1>pair_style sph/taitwater/morris command<a class="headerlink" href="#pair-style-sph-taitwater-morris-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style sph/taitwater/morris
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style sph/taitwater/morris
+pair_coeff * * 1000.0 1430.0 1.0 2.4
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The sph/taitwater/morris style computes pressure forces between SPH
+particles according to Tait&#8217;s equation of state:</p>
+<img alt="_images/pair_sph_tait.jpg" class="align-center" src="_images/pair_sph_tait.jpg" />
+<p>where gamma = 7 and B = c_0^2 rho_0 / gamma, with rho_0 being the
+reference density and c_0 the reference speed of sound.</p>
+<p>This pair style also computes laminar viscosity <a class="reference internal" href="#morris"><span>(Morris)</span></a>.</p>
+<p>See <a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</a> to using SPH in
+LAMMPS.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+above.</p>
+<ul class="simple">
+<li>rho0 reference density (mass/volume units)</li>
+<li>c0 reference soundspeed (distance/time units)</li>
+<li>nu dynamic viscosity (mass*distance/time units)</li>
+<li>h kernel function cutoff (distance units)</li>
+</ul>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>This style does not support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.</p>
+<p>This style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift, table, and tail options.</p>
+<p>This style does not write information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.  Thus, you need to re-specify the pair_style and
+pair_coeff commands in an input script that reads a restart file.</p>
+<p>This style can only be used via the <em>pair</em> keyword of the <a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the <em>inner</em>,
+<em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This pair style is part of the USER-SPH package.  It is only enabled
+if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, pair_sph/rhosum</p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="morris"><strong>(Morris)</strong> Morris, Fox, Zhu, J Comp Physics, 136, 214-226 (1997).</p>
+</div>
+</div>
 
 
-<HR>
+           </div>
+          </div>
+          <footer>
+  
 
-<H3>pair_style sph/taitwater/morris command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style sph/taitwater/morris 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style sph/taitwater/morris
-pair_coeff * * 1000.0 1430.0 1.0 2.4 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The sph/taitwater/morris style computes pressure forces between SPH
-particles according to Tait's equation of state:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_sph_tait.jpg">
-</CENTER>
-<P>where gamma = 7 and B = c_0^2 rho_0 / gamma, with rho_0 being the
-reference density and c_0 the reference speed of sound.
-</P>
-<P>This pair style also computes laminar viscosity <A HREF = "#Morris">(Morris)</A>.
-</P>
-<P>See <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</A> to using SPH in
-LAMMPS.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
-above.
-</P>
-<UL><LI>rho0 reference density (mass/volume units)
-<LI>c0 reference soundspeed (distance/time units)
-<LI>nu dynamic viscosity (mass*distance/time units)
-<LI>h kernel function cutoff (distance units) 
-</UL>
-<HR>
+  <hr/>
 
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>This style does not support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.
-</P>
-<P>This style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift, table, and tail options.
-</P>
-<P>This style does not write information to <A HREF = "restart.html">binary restart
-files</A>.  Thus, you need to re-specify the pair_style and
-pair_coeff commands in an input script that reads a restart file.
-</P>
-<P>This style can only be used via the <I>pair</I> keyword of the <A HREF = "run_style.html">run_style
-respa</A> command.  It does not support the <I>inner</I>,
-<I>middle</I>, <I>outer</I> keywords.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>This pair style is part of the USER-SPH package.  It is only enabled
-if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, pair_sph/rhosum
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
 
-<A NAME = "Morris"></A>
+</footer>
 
-<P><B>(Morris)</B> Morris, Fox, Zhu, J Comp Physics, 136, 214-226 (1997).
-</P>
-</HTML>
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
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+
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diff --git a/doc/pair_srp.html b/doc/pair_srp.html
index df195432b4..4e926a94cd 100644
--- a/doc/pair_srp.html
+++ b/doc/pair_srp.html
@@ -1,172 +1,326 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>pair_style srp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<P>pair_style srp cutoff bond_type dist keyword value ...
-</P>
-<UL><LI>cutoff = global cutoff for SRP interactions (distance units) 
-
-<LI>bond_type = bond type to apply SRP interactions 
-
-<LI>distance = <I>min</I> or <I>mid</I> 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>exclude</I> 
-
-<PRE>  <I>exclude</I> value = <I>yes</I> or <I>no</I> 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style hybrid dpd 1.0 1.0 12345 srp 0.8 1 mid exclude yes
-pair_coeff 1 1 dpd 60.0 4.5 1.0 
-pair_coeff 1 2 none 
-pair_coeff 2 2 srp 100.0 0.8 
-</PRE>
-<PRE>pair_style hybrid dpd 1.0 1.0 12345 srp 0.8 * min exclude yes
-pair_coeff 1 1 dpd 60.0 50 1.0 
-pair_coeff 1 2 none 
-pair_coeff 2 2 srp 40.0 
-</PRE>
-<PRE>pair_style hybrid srp 0.8 2 mid 
-pair_coeff 1 1 none 
-pair_coeff 1 2 none 
-pair_coeff 2 2 srp 100.0 0.8 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>srp</I> computes a soft segmental repulsive potential (SRP) that
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style srp command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-srp-command">
+<span id="index-0"></span><h1>pair_style srp command<a class="headerlink" href="#pair-style-srp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<p>pair_style srp cutoff bond_type dist keyword value ...</p>
+<ul class="simple">
+<li>cutoff = global cutoff for SRP interactions (distance units)</li>
+<li>bond_type = bond type to apply SRP interactions</li>
+<li>distance = <em>min</em> or <em>mid</em></li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>exclude</em></li>
+</ul>
+<pre class="literal-block">
+<em>exclude</em> value = <em>yes</em> or <em>no</em>
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid dpd 1.0 1.0 12345 srp 0.8 1 mid exclude yes
+pair_coeff 1 1 dpd 60.0 4.5 1.0
+pair_coeff 1 2 none
+pair_coeff 2 2 srp 100.0 0.8
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid dpd 1.0 1.0 12345 srp 0.8 * min exclude yes
+pair_coeff 1 1 dpd 60.0 50 1.0
+pair_coeff 1 2 none
+pair_coeff 2 2 srp 40.0
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid srp 0.8 2 mid
+pair_coeff 1 1 none
+pair_coeff 1 2 none
+pair_coeff 2 2 srp 100.0 0.8
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>srp</em> computes a soft segmental repulsive potential (SRP) that
 acts between pairs of bonds. This potential is useful for preventing
 bonds from passing through one another when a soft non-bonded
 potential acts between beads in, for example, DPD polymer chains.  An
 example input script that uses this command is provided in
-examples/USER/srp.
-</P>
-<P>Bonds of type <I>btype</I> interact with one another through a
-bond-pairwise potential, such that the force on bond <I>i</I> due to bond
-<I>j</I> is as follows
-</P>
-<CENTER><IMG SRC = "Eqs/pair_srp1.jpg">
-</CENTER>
-<P>where <I>r</I> and <I>rij</I> are the distance and unit vector between the two
+examples/USER/srp.</p>
+<p>Bonds of type <em>btype</em> interact with one another through a
+bond-pairwise potential, such that the force on bond <em>i</em> due to bond
+<em>j</em> is as follows</p>
+<img alt="_images/pair_srp1.jpg" class="align-center" src="_images/pair_srp1.jpg" />
+<p>where <em>r</em> and <em>rij</em> are the distance and unit vector between the two
 bonds. The bondtype can also be specified as an asterisk (*) and then
 this interaction applied to all bonds.
-The <I>mid</I> option computes <I>r</I> and <I>rij</I> from the midpoint
-distance between bonds. The <I>min</I> option computes <I>r</I> and <I>rij</I> from
+The <em>mid</em> option computes <em>r</em> and <em>rij</em> from the midpoint
+distance between bonds. The <em>min</em> option computes <em>r</em> and <em>rij</em> from
 the minimum distance between bonds. The force acting on a bond is
-mapped onto the two bond atoms according to the lever rule,
-</P>
-<CENTER><IMG SRC = "Eqs/pair_srp2.jpg">
-</CENTER>
-<P>where <I>L</I> is the normalized distance from the atom to the point of
-closest approach of bond <I>i</I> and <I>j</I>. The <I>mid</I> option takes <I>L</I> as
-0.5 for each interaction as described in <A HREF = "#Sirk">(Sirk)</A>.
-</P>
-<P>The following coefficients must be defined via the
-<A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples above, or in
-the data file or restart file read by the <A HREF = "read_data.html">read_data</A>
-or <A HREF = "read_restart.html">read_restart</A> commands:
-</P>
-<UL><LI><I>C</I> (force units)
-<LI><I>rc</I> (distance units) 
-</UL>
-<P>The last coefficient is optional. If not specified, the global cutoff
-is used.
-</P>
-<P>IMPORTANT NOTE: Pair style srp considers each bond of type <I>btype</I> as
-a fictitious particle of type <I>bptype</I>, where <I>bptype</I> is the largest
-atom type in the system.  These "bond particles" are inserted at the
+mapped onto the two bond atoms according to the lever rule,</p>
+<img alt="_images/pair_srp2.jpg" class="align-center" src="_images/pair_srp2.jpg" />
+<p>where <em>L</em> is the normalized distance from the atom to the point of
+closest approach of bond <em>i</em> and <em>j</em>. The <em>mid</em> option takes <em>L</em> as
+0.5 for each interaction as described in <a class="reference internal" href="#sirk"><span>(Sirk)</span></a>.</p>
+<p>The following coefficients must be defined via the
+<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples above, or in
+the data file or restart file read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands:</p>
+<ul class="simple">
+<li><em>C</em> (force units)</li>
+<li><em>rc</em> (distance units)</li>
+</ul>
+<p>The last coefficient is optional. If not specified, the global cutoff
+is used.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Pair style srp considers each bond of type <em>btype</em> as
+a fictitious particle of type <em>bptype</em>, where <em>bptype</em> is the largest
+atom type in the system.  These &#8220;bond particles&#8221; are inserted at the
 beginning of the run, and serve as placeholders that define the
 position of the bonds.  This allows neighbor lists to be constructed
 and pairwise interactions to be computed in almost the same way as is
 done for point particles.  Because bonds interact only with other
-bonds, <A HREF = "pair_hybrid.html">pair_style hybrid</A> should be used to turn off
-interactions between atom type <I>bptype</I> and all other types of atoms.
-An error will be flagged if <A HREF = "pair_hybrid.html">pair_style hybrid</A> is
+bonds, <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a> should be used to turn off
+interactions between atom type <em>bptype</em> and all other types of atoms.
+An error will be flagged if <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a> is
 not used.  Further, only bond particles should be given an atom type
-of <I>bptype</I>; a check is done at the beginning of the run to ensure
-there are no regular atoms of <I>bptype</I>.
-</P>
-<P>The optional <I>exclude</I> keyword determines if forces are computed
+of <em>bptype</em>; a check is done at the beginning of the run to ensure
+there are no regular atoms of <em>bptype</em>.</p>
+</div>
+<p>The optional <em>exclude</em> keyword determines if forces are computed
 between first neighbor (directly connected) bonds.  For a setting of
-<I>no</I>, first neighbor forces are computed; for <I>yes</I> they are not computed. A setting of <I>no</I>
-cannot be used with the <I>min</I> option for distance calculation because the the minimum distance between 
-directly connected bonds is zero.
-</P>
-<P>Pair style <I>srp</I> turns off normalization of thermodynamic properties
-by particle number, as if the command <A HREF = "thermo_modify.html">thermo_modify norm
-no</A> had been issued.  
-</P>
-<P>The pairwise energy associated with style <I>srp</I> is shifted to be zero
-at the cutoff distance <I>rc</I>.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>This pair styles does not support mixing.  
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+<em>no</em>, first neighbor forces are computed; for <em>yes</em> they are not computed. A setting of <em>no</em>
+cannot be used with the <em>min</em> option for distance calculation because the the minimum distance between
+directly connected bonds is zero.</p>
+<p>Pair style <em>srp</em> turns off normalization of thermodynamic properties
+by particle number, as if the command <a class="reference internal" href="thermo_modify.html"><em>thermo_modify norm no</em></a> had been issued.</p>
+<p>The pairwise energy associated with style <em>srp</em> is shifted to be zero
+at the cutoff distance <em>rc</em>.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>This pair styles does not support mixing.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 shift option for the energy of the pair interaction. Note that as
 discussed above, the energy term is already shifted to be 0.0 at the
-cutoff distance <I>rc</I>.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant for
-this pair style.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+cutoff distance <em>rc</em>.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant for
+this pair style.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 tail option for adding long-range tail corrections to energy and
-pressure.
-</P>
-<P>This pair style writes global and per-atom information to <A HREF = "restart.html">binary
-restart files</A>. Pair srp should be used with <A HREF = "pair_hybrid.html">pair_style
-hybrid</A>, thus the pair_coeff commands need to be
-specified in the input script when reading a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>This pair style is part of the USER-MISC package. It is only enabled
+pressure.</p>
+<p>This pair style writes global and per-atom information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>. Pair srp should be used with <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a>, thus the pair_coeff commands need to be
+specified in the input script when reading a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This pair style is part of the USER-MISC package. It is only enabled
 if LAMMPS was built with that package. See the Making LAMMPS section
-for more info.
-</P>
-<P>This pair style must be used with <A HREF = "pair_hybrid.html">pair_style hybrid</A>.
-</P>
-<P>This pair style requires the <A HREF = "newton.html">newton</A> command to be <I>on</I>
-for non-bonded interactions.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_hybrid.html">pair_style hybrid</A>, <A HREF = "pair_coeff.html">pair_coeff</A>,
-<A HREF = "pair_dpd.html">pair dpd</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The default keyword value is exclude = yes.
-</P>
-<HR>
+for more info.</p>
+<p>This pair style must be used with <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a>.</p>
+<p>This pair style requires the <a class="reference internal" href="newton.html"><em>newton</em></a> command to be <em>on</em>
+for non-bonded interactions.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a>, <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>,
+<a class="reference internal" href="pair_dpd.html"><em>pair dpd</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The default keyword value is exclude = yes.</p>
+<hr class="docutils" />
+<p id="sirk"><strong>(Sirk)</strong> Sirk TW, Sliozberg YR, Brennan JK, Lisal M, Andzelm JW, J
+Chem Phys, 136 (13) 134903, 2012.</p>
+</div>
+</div>
 
-<A NAME = "Sirk"></A>
 
-<P><B>(Sirk)</B> Sirk TW, Sliozberg YR, Brennan JK, Lisal M, Andzelm JW, J
-Chem Phys, 136 (13) 134903, 2012.
-</P>
-</HTML>
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-
-
-<HR>
-
-<H3>pair_style command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style style args 
-</PRE>
-<UL><LI>style = one of the styles from the list below
-<LI>args = arguments used by a particular style 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style lj/cut 2.5
+      
+      <div class="wy-nav-content">
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+      
+    <li>pair_style command</li>
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+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
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+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-command">
+<span id="index-0"></span><h1>pair_style command<a class="headerlink" href="#pair-style-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style style args
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = one of the styles from the list below</li>
+<li>args = arguments used by a particular style</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut 2.5
 pair_style eam/alloy
 pair_style hybrid lj/charmm/coul/long 10.0 eam
 pair_style table linear 1000
-pair_style none 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Set the formula(s) LAMMPS uses to compute pairwise interactions.  In
+pair_style none
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Set the formula(s) LAMMPS uses to compute pairwise interactions.  In
 LAMMPS, pair potentials are defined between pairs of atoms that are
 within a cutoff distance and the set of active interactions typically
-changes over time.  See the <A HREF = "bond_style.html">bond_style</A> command to
+changes over time.  See the <a class="reference internal" href="bond_style.html"><em>bond_style</em></a> command to
 define potentials between pairs of bonded atoms, which typically
-remain in place for the duration of a simulation.
-</P>
-<P>In LAMMPS, pairwise force fields encompass a variety of interactions,
+remain in place for the duration of a simulation.</p>
+<p>In LAMMPS, pairwise force fields encompass a variety of interactions,
 some of which include many-body effects, e.g. EAM, Stillinger-Weber,
-Tersoff, REBO potentials.  They are still classified as "pairwise"
+Tersoff, REBO potentials.  They are still classified as &#8220;pairwise&#8221;
 potentials because the set of interacting atoms changes with time
 (unlike molecular bonds) and thus a neighbor list is used to find
-nearby interacting atoms.
-</P>
-<P>Hybrid models where specified pairs of atom types interact via
-different pair potentials can be setup using the <I>hybrid</I> pair style.
-</P>
-<P>The coefficients associated with a pair style are typically set for
+nearby interacting atoms.</p>
+<p>Hybrid models where specified pairs of atom types interact via
+different pair potentials can be setup using the <em>hybrid</em> pair style.</p>
+<p>The coefficients associated with a pair style are typically set for
 each pair of atom types, and are specified by the
-<A HREF = "pair_coeff.html">pair_coeff</A> command or read from a file by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> command sets options for mixing of
+<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command or read from a file by the
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> command sets options for mixing of
 type I-J interaction coefficients and adding energy offsets or tail
 corrections to Lennard-Jones potentials.  Details on these options as
 they pertain to individual potentials are described on the doc page
 for the potential.  Likewise, info on whether the potential
-information is stored in a <A HREF = "write_restart.html">restart file</A> is listed
-on the potential doc page.
-</P>
-<P>In the formulas listed for each pair style, <I>E</I> is the energy of a
-pairwise interaction between two atoms separated by a distance <I>r</I>.
+information is stored in a <a class="reference internal" href="write_restart.html"><em>restart file</em></a> is listed
+on the potential doc page.</p>
+<p>In the formulas listed for each pair style, <em>E</em> is the energy of a
+pairwise interaction between two atoms separated by a distance <em>r</em>.
 The force between the atoms is the negative derivative of this
-expression.
-</P>
-<P>If the pair_style command has a cutoff argument, it sets global
+expression.</p>
+<p>If the pair_style command has a cutoff argument, it sets global
 cutoffs for all pairs of atom types.  The distance(s) can be smaller
-or larger than the dimensions of the simulation box.
-</P>
-<P>Typically, the global cutoff value can be overridden for a specific
-pair of atom types by the <A HREF = "pair_coeff.html">pair_coeff</A> command.  The
+or larger than the dimensions of the simulation box.</p>
+<p>Typically, the global cutoff value can be overridden for a specific
+pair of atom types by the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command.  The
 pair style settings (including global cutoffs) can be changed by a
 subsequent pair_style command using the same style.  This will reset
 the cutoffs for all atom type pairs, including those previously set
-explicitly by a <A HREF = "pair_coeff.html">pair_coeff</A> command.  The exceptions
-to this are that pair_style <I>table</I> and <I>hybrid</I> settings cannot be
+explicitly by a <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command.  The exceptions
+to this are that pair_style <em>table</em> and <em>hybrid</em> settings cannot be
 reset.  A new pair_style command for these styles will wipe out all
-previously specified pair_coeff values.
-</P>
-<HR>
-
-<P>Here is an alphabetic list of pair styles defined in LAMMPS.  They are
-also given in more compact form in the pair section of <A HREF = "Section_commands.html#cmd_5">this
-page</A>.
-</P>
-<P>Click on the style to display the formula it computes, arguments
+previously specified pair_coeff values.</p>
+<hr class="docutils" />
+<p>Here is an alphabetic list of pair styles defined in LAMMPS.  They are
+also given in more compact form in the pair section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
+<p>Click on the style to display the formula it computes, arguments
 specified in the pair_style command, and coefficients specified by the
-associated <A HREF = "pair_coeff.html">pair_coeff</A> command.
-</P>
-<P>There are also additional pair styles (not listed here) submitted by
+associated <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command.</p>
+<p>There are also additional pair styles (not listed here) submitted by
 users which are included in the LAMMPS distribution.  The list of
 these with links to the individual styles are given in the pair
-section of <A HREF = "Section_commands.html#cmd_5">this page</A>.
-</P>
-<P>There are also additional accelerated pair styles (not listed here)
+section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
+<p>There are also additional accelerated pair styles (not listed here)
 included in the LAMMPS distribution for faster performance on CPUs and
 GPUs.  The list of these with links to the individual styles are given
-in the pair section of <A HREF = "Section_commands.html#cmd_5">this page</A>.
-</P>
-<UL><LI><A HREF = "pair_none.html">pair_style none</A> - turn off pairwise interactions
-<LI><A HREF = "pair_hybrid.html">pair_style hybrid</A> - multiple styles of pairwise interactions
-<LI><A HREF = "pair_hybrid.html">pair_style hybrid/overlay</A> - multiple styles of superposed pairwise interactions 
-</UL>
-<UL><LI><A HREF = "pair_adp.html">pair_style adp</A> - angular dependent potential (ADP) of Mishin
-<LI><A HREF = "pair_airebo.html">pair_style airebo</A> - AIREBO potential of Stuart
-<LI><A HREF = "pair_beck.html">pair_style beck</A> - Beck potential
-<LI><A HREF = "pair_body.html">pair_style body</A> - interactions between body particles
-<LI><A HREF = "pair_bop.html">pair_style bop</A> - BOP potential of Pettifor
-<LI><A HREF = "pair_born.html">pair_style born</A> - Born-Mayer-Huggins potential
-<LI><A HREF = "pair_born.html">pair_style born/coul/long</A> - Born-Mayer-Huggins with long-range Coulombics
-<LI><A HREF = "pair_born.html">pair_style born/coul/long/cs</A> - Born-Mayer-Huggins with long-range Coulombics and core/shell
-<LI><A HREF = "pair_born.html">pair_style born/coul/msm</A> - Born-Mayer-Huggins with long-range MSM Coulombics
-<LI><A HREF = "pair_born.html">pair_style born/coul/wolf</A> - Born-Mayer-Huggins with Coulombics via Wolf potential
-<LI><A HREF = "pair_brownian.html">pair_style brownian</A> - Brownian potential for Fast Lubrication Dynamics
-<LI><A HREF = "pair_brownian.html">pair_style brownian/poly</A> - Brownian potential for Fast Lubrication Dynamics with polydispersity
-<LI><A HREF = "pair_buck.html">pair_style buck</A> - Buckingham potential
-<LI><A HREF = "pair_buck.html">pair_style buck/coul/cut</A> - Buckingham with cutoff Coulomb
-<LI><A HREF = "pair_buck.html">pair_style buck/coul/long</A> - Buckingham with long-range Coulombics
-<LI><A HREF = "pair_buck.html">pair_style buck/coul/long/cs</A> - Buckingham with long-range Coulombics and core/shell
-<LI><A HREF = "pair_buck.html">pair_style buck/coul/msm</A> - Buckingham long-range MSM Coulombics
-<LI><A HREF = "pair_buck_long.html">pair_style buck/long/coul/long</A> - long-range Buckingham with long-range Coulombics
-<LI><A HREF = "pair_colloid.html">pair_style colloid</A> - integrated colloidal potential
-<LI><A HREF = "pair_comb.html">pair_style comb</A> - charge-optimized many-body (COMB) potential
-<LI><A HREF = "pair_comb.html">pair_style comb3</A> - charge-optimized many-body (COMB3) potential
-<LI><A HREF = "pair_coul.html">pair_style coul/cut</A> - cutoff Coulombic potential
-<LI><A HREF = "pair_coul.html">pair_style coul/debye</A> - cutoff Coulombic potential with Debye screening
-<LI><A HREF = "pair_coul.html">pair_style coul/dsf</A> - Coulombics via damped shifted forces
-<LI><A HREF = "pair_coul.html">pair_style coul/long</A> - long-range Coulombic potential
-<LI><A HREF = "pair_coul.html">pair_style coul/long/cs</A> - long-range Coulombic potential and core/shell
-<LI><A HREF = "pair_coul.html">pair_style coul/msm</A> - long-range MSM Coulombics
-<LI><A HREF = "pair_coul_streitz.html">pair_style coul/msm</A> - Coulombics via Streitz/Mintmire Slater orbitals
-<LI><A HREF = "pair_coul.html">pair_style coul/wolf</A> - Coulombics via Wolf potential
-<LI><A HREF = "pair_dpd.html">pair_style dpd</A> - dissipative particle dynamics (DPD)
-<LI><A HREF = "pair_dpd.html">pair_style dpd/tstat</A> - DPD thermostatting
-<LI><A HREF = "pair_dsmc.html">pair_style dsmc</A> - Direct Simulation Monte Carlo (DSMC)
-<LI><A HREF = "pair_eam.html">pair_style eam</A> - embedded atom method (EAM)
-<LI><A HREF = "pair_eam.html">pair_style eam/alloy</A> - alloy EAM
-<LI><A HREF = "pair_eam.html">pair_style eam/fs</A> - Finnis-Sinclair EAM
-<LI><A HREF = "pair_eim.html">pair_style eim</A> - embedded ion method (EIM)
-<LI><A HREF = "pair_gauss.html">pair_style gauss</A> - Gaussian potential
-<LI><A HREF = "pair_gayberne.html">pair_style gayberne</A> - Gay-Berne ellipsoidal potential
-<LI><A HREF = "pair_gran.html">pair_style gran/hertz/history</A> - granular potential with Hertzian interactions
-<LI><A HREF = "pair_gran.html">pair_style gran/hooke</A> - granular potential with history effects
-<LI><A HREF = "pair_gran.html">pair_style gran/hooke/history</A> - granular potential without history effects
-<LI><A HREF = "pair_hbond_dreiding.html">pair_style hbond/dreiding/lj</A> - DREIDING hydrogen bonding LJ potential
-<LI><A HREF = "pair_hbond_dreiding.html">pair_style hbond/dreiding/morse</A> - DREIDING hydrogen bonding Morse potential
-<LI><A HREF = "pair_kim.html">pair_style kim</A> - interface to potentials provided by KIM project
-<LI><A HREF = "pair_lcbop.html">pair_style lcbop</A> - long-range bond-order potential (LCBOP)
-<LI><A HREF = "pair_line_lj.html">pair_style line/lj</A> - LJ potential between line segments
-<LI><A HREF = "pair_charmm.html">pair_style lj/charmm/coul/charmm</A> - CHARMM potential with cutoff Coulomb
-<LI><A HREF = "pair_charmm.html">pair_style lj/charmm/coul/charmm/implicit</A> - CHARMM for implicit solvent
-<LI><A HREF = "pair_charmm.html">pair_style lj/charmm/coul/long</A> - CHARMM with long-range Coulomb
-<LI><A HREF = "pair_charmm.html">pair_style lj/charmm/coul/msm</A> - CHARMM with long-range MSM Coulombics
-<LI><A HREF = "pair_class2.html">pair_style lj/class2</A> - COMPASS (class 2) force field with no Coulomb
-<LI><A HREF = "pair_class2.html">pair_style lj/class2/coul/cut</A> - COMPASS with cutoff Coulomb
-<LI><A HREF = "pair_class2.html">pair_style lj/class2/coul/long</A> - COMPASS with long-range Coulomb
-<LI><A HREF = "pair_lj.html">pair_style lj/cut</A> - cutoff Lennard-Jones potential with no Coulomb
-<LI><A HREF = "pair_lj.html">pair_style lj/cut/coul/cut</A> - LJ with cutoff Coulomb
-<LI><A HREF = "pair_lj.html">pair_style lj/cut/coul/debye</A> - LJ with Debye screening added to Coulomb
-<LI><A HREF = "pair_lj.html">pair_style lj/cut/coul/dsf</A> - LJ with Coulombics via damped shifted forces
-<LI><A HREF = "pair_lj.html">pair_style lj/cut/coul/long</A> - LJ with long-range Coulombics
-<LI><A HREF = "pair_lj.html">pair_style lj/cut/coul/msm</A> - LJ with long-range MSM Coulombics
-<LI><A HREF = "pair_dipole.html">pair_style lj/cut/dipole/cut</A> - point dipoles with cutoff
-<LI><A HREF = "pair_dipole.html">pair_style lj/cut/dipole/long</A> - point dipoles with long-range Ewald
-<LI><A HREF = "pair_lj.html">pair_style lj/cut/tip4p/cut</A> - LJ with cutoff Coulomb for TIP4P water
-<LI><A HREF = "pair_lj.html">pair_style lj/cut/tip4p/long</A> - LJ with long-range Coulomb for TIP4P water
-<LI><A HREF = "pair_lj_expand.html">pair_style lj/expand</A> - Lennard-Jones for variable size particles
-<LI><A HREF = "pair_gromacs.html">pair_style lj/gromacs</A> - GROMACS-style Lennard-Jones potential
-<LI><A HREF = "pair_gromacs.html">pair_style lj/gromacs/coul/gromacs</A> - GROMACS-style LJ and Coulombic potential
-<LI><A HREF = "pair_lj_long.html">pair_style lj/long/coul/long</A> - long-range LJ and long-range Coulombics
-<LI><A HREF = "pair_dipole.html">pair_style lj/long/dipole/long</A> - long-range LJ and long-range point dipoles
-<LI><A HREF = "pair_lj_long.html">pair_style lj/long/tip4p/long</A> - long-range LJ and long-range Coulomb for TIP4P water
-<LI><A HREF = "pair_lj_smooth.html">pair_style lj/smooth</A> - smoothed Lennard-Jones potential
-<LI><A HREF = "pair_lj_smooth_linear.html">pair_style lj/smooth/linear</A> - linear smoothed Lennard-Jones potential
-<LI><A HREF = "pair_lj96.html">pair_style lj96/cut</A> - Lennard-Jones 9/6 potential
-<LI><A HREF = "pair_lubricate.html">pair_style lubricate</A> - hydrodynamic lubrication forces
-<LI><A HREF = "pair_lubricate.html">pair_style lubricate/poly</A> - hydrodynamic lubrication forces with polydispersity
-<LI><A HREF = "pair_lubricateU.html">pair_style lubricateU</A> - hydrodynamic lubrication forces for Fast Lubrication Dynamics
-<LI><A HREF = "pair_lubricateU.html">pair_style lubricateU/poly</A> - hydrodynamic lubrication forces for Fast Lubrication with polydispersity
-<LI><A HREF = "pair_meam.html">pair_style meam</A> - modified embedded atom method (MEAM)
-<LI><A HREF = "pair_mie.html">pair_style mie/cut</A> - Mie potential
-<LI><A HREF = "pair_morse.html">pair_style morse</A> - Morse potential
-<LI><A HREF = "pair_nb3b_harmonic.html">pair_style nb3b/harmonic</A> - nonbonded 3-body harmonic potential
-<LI><A HREF = "pair_nm.html">pair_style nm/cut</A> - N-M potential
-<LI><A HREF = "pair_nm.html">pair_style nm/cut/coul/cut</A> - N-M potential with cutoff Coulomb
-<LI><A HREF = "pair_nm.html">pair_style nm/cut/coul/long</A> - N-M potential with long-range Coulombics
-<LI><A HREF = "pair_peri.html">pair_style peri/eps</A> - peridynamic EPS potential
-<LI><A HREF = "pair_peri.html">pair_style peri/lps</A> - peridynamic LPS potential
-<LI><A HREF = "pair_peri.html">pair_style peri/pmb</A> - peridynamic PMB potential
-<LI><A HREF = "pair_peri.html">pair_style peri/ves</A> - peridynamic VES potential
-<LI><A HREF = "pair_polymorphic.html">pair_style polymorphic</A> - polymorphic 3-body potential
-<LI><A HREF = "pair_reax.html">pair_style reax</A> - ReaxFF potential
-<LI><A HREF = "pair_airebo.html">pair_style rebo</A> - 2nd generation REBO potential of Brenner
-<LI><A HREF = "pair_resquared.html">pair_style resquared</A> - Everaers RE-Squared ellipsoidal potential
-<LI><A HREF = "pair_snap.html">pair_style snap</A> - SNAP quantum-accurate potential
-<LI><A HREF = "pair_soft.html">pair_style soft</A> - Soft (cosine) potential
-<LI><A HREF = "pair_sw.html">pair_style sw</A> - Stillinger-Weber 3-body potential
-<LI><A HREF = "pair_table.html">pair_style table</A> - tabulated pair potential
-<LI><A HREF = "pair_tersoff.html">pair_style tersoff</A> - Tersoff 3-body potential
-<LI><A HREF = "pair_tersoff_mod.html">pair_style tersoff/mod</A> - modified Tersoff 3-body potential
-<LI><A HREF = "pair_tersoff_zbl.html">pair_style tersoff/zbl</A> - Tersoff/ZBL 3-body potential
-<LI><A HREF = "pair_coul.html">pair_style tip4p/cut</A> - Coulomb for TIP4P water w/out LJ
-<LI><A HREF = "pair_coul.html">pair_style tip4p/long</A> - long-range Coulombics for TIP4P water w/out LJ
-<LI><A HREF = "pair_tri_lj.html">pair_style tri/lj</A> - LJ potential between triangles
-<LI><A HREF = "pair_yukawa.html">pair_style yukawa</A> - Yukawa potential
-<LI><A HREF = "pair_yukawa_colloid.html">pair_style yukawa/colloid</A> - screened Yukawa potential for finite-size particles
-<LI><A HREF = "pair_zbl.html">pair_style zbl</A> - Ziegler-Biersack-Littmark potential 
-</UL>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>This command must be used before any coefficients are set by the
-<A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "read_data.html">read_data</A>, or
-<A HREF = "read_restart.html">read_restart</A> commands.
-</P>
-<P>Some pair styles are part of specific packages.  They are only enabled
-if LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info on packages.
+in the pair section of <a class="reference internal" href="Section_commands.html#cmd-5"><span>this page</span></a>.</p>
+<ul class="simple">
+<li><a class="reference internal" href="pair_none.html"><em>pair_style none</em></a> - turn off pairwise interactions</li>
+<li><a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a> - multiple styles of pairwise interactions</li>
+<li><a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid/overlay</em></a> - multiple styles of superposed pairwise interactions</li>
+<li><a class="reference internal" href="pair_adp.html"><em>pair_style adp</em></a> - angular dependent potential (ADP) of Mishin</li>
+<li><a class="reference internal" href="pair_airebo.html"><em>pair_style airebo</em></a> - AIREBO potential of Stuart</li>
+<li><a class="reference internal" href="pair_beck.html"><em>pair_style beck</em></a> - Beck potential</li>
+<li><a class="reference internal" href="pair_body.html"><em>pair_style body</em></a> - interactions between body particles</li>
+<li><a class="reference internal" href="pair_bop.html"><em>pair_style bop</em></a> - BOP potential of Pettifor</li>
+<li><a class="reference internal" href="pair_born.html"><em>pair_style born</em></a> - Born-Mayer-Huggins potential</li>
+<li><a class="reference internal" href="pair_born.html"><em>pair_style born/coul/long</em></a> - Born-Mayer-Huggins with long-range Coulombics</li>
+<li><a class="reference internal" href="pair_born.html"><em>pair_style born/coul/long/cs</em></a> - Born-Mayer-Huggins with long-range Coulombics and core/shell</li>
+<li><a class="reference internal" href="pair_born.html"><em>pair_style born/coul/msm</em></a> - Born-Mayer-Huggins with long-range MSM Coulombics</li>
+<li><a class="reference internal" href="pair_born.html"><em>pair_style born/coul/wolf</em></a> - Born-Mayer-Huggins with Coulombics via Wolf potential</li>
+<li><a class="reference internal" href="pair_brownian.html"><em>pair_style brownian</em></a> - Brownian potential for Fast Lubrication Dynamics</li>
+<li><a class="reference internal" href="pair_brownian.html"><em>pair_style brownian/poly</em></a> - Brownian potential for Fast Lubrication Dynamics with polydispersity</li>
+<li><a class="reference internal" href="pair_buck.html"><em>pair_style buck</em></a> - Buckingham potential</li>
+<li><a class="reference internal" href="pair_buck.html"><em>pair_style buck/coul/cut</em></a> - Buckingham with cutoff Coulomb</li>
+<li><a class="reference internal" href="pair_buck.html"><em>pair_style buck/coul/long</em></a> - Buckingham with long-range Coulombics</li>
+<li><a class="reference internal" href="pair_buck.html"><em>pair_style buck/coul/long/cs</em></a> - Buckingham with long-range Coulombics and core/shell</li>
+<li><a class="reference internal" href="pair_buck.html"><em>pair_style buck/coul/msm</em></a> - Buckingham long-range MSM Coulombics</li>
+<li><a class="reference internal" href="pair_buck_long.html"><em>pair_style buck/long/coul/long</em></a> - long-range Buckingham with long-range Coulombics</li>
+<li><a class="reference internal" href="pair_colloid.html"><em>pair_style colloid</em></a> - integrated colloidal potential</li>
+<li><a class="reference internal" href="pair_comb.html"><em>pair_style comb</em></a> - charge-optimized many-body (COMB) potential</li>
+<li><a class="reference internal" href="pair_comb.html"><em>pair_style comb3</em></a> - charge-optimized many-body (COMB3) potential</li>
+<li><a class="reference internal" href="pair_coul.html"><em>pair_style coul/cut</em></a> - cutoff Coulombic potential</li>
+<li><a class="reference internal" href="pair_coul.html"><em>pair_style coul/debye</em></a> - cutoff Coulombic potential with Debye screening</li>
+<li><a class="reference internal" href="pair_coul.html"><em>pair_style coul/dsf</em></a> - Coulombics via damped shifted forces</li>
+<li><a class="reference internal" href="pair_coul.html"><em>pair_style coul/long</em></a> - long-range Coulombic potential</li>
+<li><a class="reference internal" href="pair_coul.html"><em>pair_style coul/long/cs</em></a> - long-range Coulombic potential and core/shell</li>
+<li><a class="reference internal" href="pair_coul.html"><em>pair_style coul/msm</em></a> - long-range MSM Coulombics</li>
+<li><code class="xref doc docutils literal"><span class="pre">pair_style</span> <span class="pre">coul/msm</span></code> - Coulombics via Streitz/Mintmire Slater orbitals</li>
+<li><a class="reference internal" href="pair_coul.html"><em>pair_style coul/wolf</em></a> - Coulombics via Wolf potential</li>
+<li><a class="reference internal" href="pair_dpd.html"><em>pair_style dpd</em></a> - dissipative particle dynamics (DPD)</li>
+<li><a class="reference internal" href="pair_dpd.html"><em>pair_style dpd/tstat</em></a> - DPD thermostatting</li>
+<li><a class="reference internal" href="pair_dsmc.html"><em>pair_style dsmc</em></a> - Direct Simulation Monte Carlo (DSMC)</li>
+<li><a class="reference internal" href="pair_eam.html"><em>pair_style eam</em></a> - embedded atom method (EAM)</li>
+<li><a class="reference internal" href="pair_eam.html"><em>pair_style eam/alloy</em></a> - alloy EAM</li>
+<li><a class="reference internal" href="pair_eam.html"><em>pair_style eam/fs</em></a> - Finnis-Sinclair EAM</li>
+<li><a class="reference internal" href="pair_eim.html"><em>pair_style eim</em></a> - embedded ion method (EIM)</li>
+<li><a class="reference internal" href="pair_gauss.html"><em>pair_style gauss</em></a> - Gaussian potential</li>
+<li><a class="reference internal" href="pair_gayberne.html"><em>pair_style gayberne</em></a> - Gay-Berne ellipsoidal potential</li>
+<li><a class="reference internal" href="pair_gran.html"><em>pair_style gran/hertz/history</em></a> - granular potential with Hertzian interactions</li>
+<li><a class="reference internal" href="pair_gran.html"><em>pair_style gran/hooke</em></a> - granular potential with history effects</li>
+<li><a class="reference internal" href="pair_gran.html"><em>pair_style gran/hooke/history</em></a> - granular potential without history effects</li>
+<li><a class="reference internal" href="pair_hbond_dreiding.html"><em>pair_style hbond/dreiding/lj</em></a> - DREIDING hydrogen bonding LJ potential</li>
+<li><a class="reference internal" href="pair_hbond_dreiding.html"><em>pair_style hbond/dreiding/morse</em></a> - DREIDING hydrogen bonding Morse potential</li>
+<li><a class="reference internal" href="pair_kim.html"><em>pair_style kim</em></a> - interface to potentials provided by KIM project</li>
+<li><a class="reference internal" href="pair_lcbop.html"><em>pair_style lcbop</em></a> - long-range bond-order potential (LCBOP)</li>
+<li><a class="reference internal" href="pair_line_lj.html"><em>pair_style line/lj</em></a> - LJ potential between line segments</li>
+<li><a class="reference internal" href="pair_charmm.html"><em>pair_style lj/charmm/coul/charmm</em></a> - CHARMM potential with cutoff Coulomb</li>
+<li><a class="reference internal" href="pair_charmm.html"><em>pair_style lj/charmm/coul/charmm/implicit</em></a> - CHARMM for implicit solvent</li>
+<li><a class="reference internal" href="pair_charmm.html"><em>pair_style lj/charmm/coul/long</em></a> - CHARMM with long-range Coulomb</li>
+<li><a class="reference internal" href="pair_charmm.html"><em>pair_style lj/charmm/coul/msm</em></a> - CHARMM with long-range MSM Coulombics</li>
+<li><a class="reference internal" href="pair_class2.html"><em>pair_style lj/class2</em></a> - COMPASS (class 2) force field with no Coulomb</li>
+<li><a class="reference internal" href="pair_class2.html"><em>pair_style lj/class2/coul/cut</em></a> - COMPASS with cutoff Coulomb</li>
+<li><a class="reference internal" href="pair_class2.html"><em>pair_style lj/class2/coul/long</em></a> - COMPASS with long-range Coulomb</li>
+<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut</em></a> - cutoff Lennard-Jones potential with no Coulomb</li>
+<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/coul/cut</em></a> - LJ with cutoff Coulomb</li>
+<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/coul/debye</em></a> - LJ with Debye screening added to Coulomb</li>
+<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/coul/dsf</em></a> - LJ with Coulombics via damped shifted forces</li>
+<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/coul/long</em></a> - LJ with long-range Coulombics</li>
+<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/coul/msm</em></a> - LJ with long-range MSM Coulombics</li>
+<li><a class="reference internal" href="pair_dipole.html"><em>pair_style lj/cut/dipole/cut</em></a> - point dipoles with cutoff</li>
+<li><a class="reference internal" href="pair_dipole.html"><em>pair_style lj/cut/dipole/long</em></a> - point dipoles with long-range Ewald</li>
+<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/tip4p/cut</em></a> - LJ with cutoff Coulomb for TIP4P water</li>
+<li><a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/tip4p/long</em></a> - LJ with long-range Coulomb for TIP4P water</li>
+<li><a class="reference internal" href="pair_lj_expand.html"><em>pair_style lj/expand</em></a> - Lennard-Jones for variable size particles</li>
+<li><a class="reference internal" href="pair_gromacs.html"><em>pair_style lj/gromacs</em></a> - GROMACS-style Lennard-Jones potential</li>
+<li><a class="reference internal" href="pair_gromacs.html"><em>pair_style lj/gromacs/coul/gromacs</em></a> - GROMACS-style LJ and Coulombic potential</li>
+<li><a class="reference internal" href="pair_lj_long.html"><em>pair_style lj/long/coul/long</em></a> - long-range LJ and long-range Coulombics</li>
+<li><a class="reference internal" href="pair_dipole.html"><em>pair_style lj/long/dipole/long</em></a> - long-range LJ and long-range point dipoles</li>
+<li><a class="reference internal" href="pair_lj_long.html"><em>pair_style lj/long/tip4p/long</em></a> - long-range LJ and long-range Coulomb for TIP4P water</li>
+<li><a class="reference internal" href="pair_lj_smooth.html"><em>pair_style lj/smooth</em></a> - smoothed Lennard-Jones potential</li>
+<li><a class="reference internal" href="pair_lj_smooth_linear.html"><em>pair_style lj/smooth/linear</em></a> - linear smoothed Lennard-Jones potential</li>
+<li><a class="reference internal" href="pair_lj96.html"><em>pair_style lj96/cut</em></a> - Lennard-Jones 9/6 potential</li>
+<li><a class="reference internal" href="pair_lubricate.html"><em>pair_style lubricate</em></a> - hydrodynamic lubrication forces</li>
+<li><a class="reference internal" href="pair_lubricate.html"><em>pair_style lubricate/poly</em></a> - hydrodynamic lubrication forces with polydispersity</li>
+<li><a class="reference internal" href="pair_lubricateU.html"><em>pair_style lubricateU</em></a> - hydrodynamic lubrication forces for Fast Lubrication Dynamics</li>
+<li><a class="reference internal" href="pair_lubricateU.html"><em>pair_style lubricateU/poly</em></a> - hydrodynamic lubrication forces for Fast Lubrication with polydispersity</li>
+<li><a class="reference internal" href="pair_meam.html"><em>pair_style meam</em></a> - modified embedded atom method (MEAM)</li>
+<li><a class="reference internal" href="pair_mie.html"><em>pair_style mie/cut</em></a> - Mie potential</li>
+<li><a class="reference internal" href="pair_morse.html"><em>pair_style morse</em></a> - Morse potential</li>
+<li><a class="reference internal" href="pair_nb3b_harmonic.html"><em>pair_style nb3b/harmonic</em></a> - nonbonded 3-body harmonic potential</li>
+<li><a class="reference internal" href="pair_nm.html"><em>pair_style nm/cut</em></a> - N-M potential</li>
+<li><a class="reference internal" href="pair_nm.html"><em>pair_style nm/cut/coul/cut</em></a> - N-M potential with cutoff Coulomb</li>
+<li><a class="reference internal" href="pair_nm.html"><em>pair_style nm/cut/coul/long</em></a> - N-M potential with long-range Coulombics</li>
+<li><a class="reference internal" href="pair_peri.html"><em>pair_style peri/eps</em></a> - peridynamic EPS potential</li>
+<li><a class="reference internal" href="pair_peri.html"><em>pair_style peri/lps</em></a> - peridynamic LPS potential</li>
+<li><a class="reference internal" href="pair_peri.html"><em>pair_style peri/pmb</em></a> - peridynamic PMB potential</li>
+<li><a class="reference internal" href="pair_peri.html"><em>pair_style peri/ves</em></a> - peridynamic VES potential</li>
+<li><a class="reference internal" href="pair_polymorphic.html"><em>pair_style polymorphic</em></a> - polymorphic 3-body potential</li>
+<li><a class="reference internal" href="pair_reax.html"><em>pair_style reax</em></a> - ReaxFF potential</li>
+<li><a class="reference internal" href="pair_airebo.html"><em>pair_style rebo</em></a> - 2nd generation REBO potential of Brenner</li>
+<li><a class="reference internal" href="pair_resquared.html"><em>pair_style resquared</em></a> - Everaers RE-Squared ellipsoidal potential</li>
+<li><a class="reference internal" href="pair_snap.html"><em>pair_style snap</em></a> - SNAP quantum-accurate potential</li>
+<li><a class="reference internal" href="pair_soft.html"><em>pair_style soft</em></a> - Soft (cosine) potential</li>
+<li><a class="reference internal" href="pair_sw.html"><em>pair_style sw</em></a> - Stillinger-Weber 3-body potential</li>
+<li><a class="reference internal" href="pair_table.html"><em>pair_style table</em></a> - tabulated pair potential</li>
+<li><a class="reference internal" href="pair_tersoff.html"><em>pair_style tersoff</em></a> - Tersoff 3-body potential</li>
+<li><a class="reference internal" href="pair_tersoff_mod.html"><em>pair_style tersoff/mod</em></a> - modified Tersoff 3-body potential</li>
+<li><a class="reference internal" href="pair_tersoff_zbl.html"><em>pair_style tersoff/zbl</em></a> - Tersoff/ZBL 3-body potential</li>
+<li><a class="reference internal" href="pair_coul.html"><em>pair_style tip4p/cut</em></a> - Coulomb for TIP4P water w/out LJ</li>
+<li><a class="reference internal" href="pair_coul.html"><em>pair_style tip4p/long</em></a> - long-range Coulombics for TIP4P water w/out LJ</li>
+<li><a class="reference internal" href="pair_tri_lj.html"><em>pair_style tri/lj</em></a> - LJ potential between triangles</li>
+<li><a class="reference internal" href="pair_yukawa.html"><em>pair_style yukawa</em></a> - Yukawa potential</li>
+<li><a class="reference internal" href="pair_yukawa_colloid.html"><em>pair_style yukawa/colloid</em></a> - screened Yukawa potential for finite-size particles</li>
+<li><a class="reference internal" href="pair_zbl.html"><em>pair_style zbl</em></a> - Ziegler-Biersack-Littmark potential</li>
+</ul>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command must be used before any coefficients are set by the
+<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="read_data.html"><em>read_data</em></a>, or
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands.</p>
+<p>Some pair styles are part of specific packages.  They are only enabled
+if LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info on packages.
 The doc pages for individual pair potentials tell if it is part of a
-package.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "read_data.html">read_data</A>,
-<A HREF = "pair_modify.html">pair_modify</A>, <A HREF = "kspace_style.html">kspace_style</A>,
-<A HREF = "dielectric.html">dielectric</A>, <A HREF = "pair_write.html">pair_write</A>
-</P>
-<P><B>Default:</B>
-</P>
-<PRE>pair_style none 
-</PRE>
-</HTML>
+package.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="read_data.html"><em>read_data</em></a>,
+<a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>, <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a>,
+<a class="reference internal" href="dielectric.html"><em>dielectric</em></a>, <a class="reference internal" href="pair_write.html"><em>pair_write</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style none
+</pre></div>
+</div>
+</div>
+</div>
+
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diff --git a/doc/pair_sw.html b/doc/pair_sw.html
index 8a9164f90b..d92b909f56 100644
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+++ b/doc/pair_sw.html
@@ -1,104 +1,222 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>pair_style sw command 
-</H3>
-<H3>pair_style sw/cuda command 
-</H3>
-<H3>pair_style sw/gpu command 
-</H3>
-<H3>pair_style sw/intel command 
-</H3>
-<H3>pair_style sw/kk command 
-</H3>
-<H3>pair_style sw/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style sw 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style sw
+      
+      <div class="wy-nav-content">
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+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
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+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-sw-command">
+<span id="index-0"></span><h1>pair_style sw command<a class="headerlink" href="#pair-style-sw-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-sw-cuda-command">
+<h1>pair_style sw/cuda command<a class="headerlink" href="#pair-style-sw-cuda-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-sw-gpu-command">
+<h1>pair_style sw/gpu command<a class="headerlink" href="#pair-style-sw-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-sw-intel-command">
+<h1>pair_style sw/intel command<a class="headerlink" href="#pair-style-sw-intel-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-sw-kk-command">
+<h1>pair_style sw/kk command<a class="headerlink" href="#pair-style-sw-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-sw-omp-command">
+<h1>pair_style sw/omp command<a class="headerlink" href="#pair-style-sw-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style sw
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style sw
 pair_coeff * * si.sw Si
-pair_coeff * * GaN.sw Ga N Ga 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>sw</I> style computes a 3-body <A HREF = "#Stillinger">Stillinger-Weber</A>
-potential for the energy E of a system of atoms as
-</P>
-<CENTER><IMG SRC = "Eqs/pair_sw.jpg">
-</CENTER>
-<P>where phi2 is a two-body term and phi3 is a three-body term.  The
+pair_coeff * * GaN.sw Ga N Ga
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>sw</em> style computes a 3-body <a class="reference internal" href="#stillinger"><span>Stillinger-Weber</span></a>
+potential for the energy E of a system of atoms as</p>
+<img alt="_images/pair_sw.jpg" class="align-center" src="_images/pair_sw.jpg" />
+<p>where phi2 is a two-body term and phi3 is a three-body term.  The
 summations in the formula are over all neighbors J and K of atom I
-within a cutoff distance = a*sigma.
-</P>
-<P>Only a single pair_coeff command is used with the <I>sw</I> style which
+within a cutoff distance = a*sigma.</p>
+<p>Only a single pair_coeff command is used with the <em>sw</em> style which
 specifies a Stillinger-Weber potential file with parameters for all
 needed elements.  These are mapped to LAMMPS atom types by specifying
 N additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:
-</P>
-<UL><LI>filename
-<LI>N element names = mapping of SW elements to atom types 
-</UL>
-<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
-to specify the path for the potential file.
-</P>
-<P>As an example, imagine a file SiC.sw has Stillinger-Weber values for
+where N is the number of LAMMPS atom types:</p>
+<ul class="simple">
+<li>filename</li>
+<li>N element names = mapping of SW elements to atom types</li>
+</ul>
+<p>See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways
+to specify the path for the potential file.</p>
+<p>As an example, imagine a file SiC.sw has Stillinger-Weber values for
 Si and C.  If your LAMMPS simulation has 4 atoms types and you want
 the 1st 3 to be Si, and the 4th to be C, you would use the following
-pair_coeff command:
-</P>
-<PRE>pair_coeff * * SiC.sw Si Si Si C 
-</PRE>
-<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+pair_coeff command:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * SiC.sw Si Si Si C
+</pre></div>
+</div>
+<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The first three Si arguments map LAMMPS atom types 1,2,3 to the Si
 element in the SW file.  The final C argument maps LAMMPS atom type 4
 to the C element in the SW file.  If a mapping value is specified as
-NULL, the mapping is not performed.  This can be used when a <I>sw</I>
-potential is used as part of the <I>hybrid</I> pair style.  The NULL values
+NULL, the mapping is not performed.  This can be used when a <em>sw</em>
+potential is used as part of the <em>hybrid</em> pair style.  The NULL values
 are placeholders for atom types that will be used with other
-potentials.
-</P>
-<P>Stillinger-Weber files in the <I>potentials</I> directory of the LAMMPS
-distribution have a ".sw" suffix.  Lines that are not blank or
+potentials.</p>
+<p>Stillinger-Weber files in the <em>potentials</em> directory of the LAMMPS
+distribution have a &#8221;.sw&#8221; suffix.  Lines that are not blank or
 comments (starting with #) define parameters for a triplet of
 elements.  The parameters in a single entry correspond to the two-body
-and three-body coefficients in the formula above:
-</P>
-<UL><LI>element 1 (the center atom in a 3-body interaction)
-<LI>element 2
-<LI>element 3
-<LI>epsilon (energy units)
-<LI>sigma (distance units)
-<LI>a
-<LI>lambda
-<LI>gamma
-<LI>costheta0
-<LI>A
-<LI>B
-<LI>p
-<LI>q
-<LI>tol 
-</UL>
-<P>The A, B, p, and q parameters are used only for two-body
+and three-body coefficients in the formula above:</p>
+<ul class="simple">
+<li>element 1 (the center atom in a 3-body interaction)</li>
+<li>element 2</li>
+<li>element 3</li>
+<li>epsilon (energy units)</li>
+<li>sigma (distance units)</li>
+<li>a</li>
+<li>lambda</li>
+<li>gamma</li>
+<li>costheta0</li>
+<li>A</li>
+<li>B</li>
+<li>p</li>
+<li>q</li>
+<li>tol</li>
+</ul>
+<p>The A, B, p, and q parameters are used only for two-body
 interactions.  The lambda and costheta0 parameters are used only for
 three-body interactions. The epsilon, sigma and a parameters are used
 for both two-body and three-body interactions. gamma is used only in the
-three-body interactions, but is defined for pairs of atoms.   
-The non-annotated parameters are unitless.
-</P>
-<P>LAMMPS introduces an additional performance-optimization parameter tol
+three-body interactions, but is defined for pairs of atoms.
+The non-annotated parameters are unitless.</p>
+<p>LAMMPS introduces an additional performance-optimization parameter tol
 that is used for both two-body and three-body interactions.  In the
 Stillinger-Weber potential, the interaction energies become negligibly
 small at atomic separations substantially less than the theoretical
@@ -106,23 +224,20 @@ cutoff distances.  LAMMPS therefore defines a virtual cutoff distance
 based on a user defined tolerance tol.  The use of the virtual cutoff
 distance in constructing atom neighbor lists can significantly reduce
 the neighbor list sizes and therefore the computational cost.  LAMMPS
-provides a <I>tol</I> value for each of the three-body entries so that they
+provides a <em>tol</em> value for each of the three-body entries so that they
 can be separately controlled. If tol = 0.0, then the standard
-Stillinger-Weber cutoff is used.
-</P>
-<P>The Stillinger-Weber potential file must contain entries for all the
+Stillinger-Weber cutoff is used.</p>
+<p>The Stillinger-Weber potential file must contain entries for all the
 elements listed in the pair_coeff command.  It can also contain
 entries for additional elements not being used in a particular
-simulation; LAMMPS ignores those entries.
-</P>
-<P>For a single-element simulation, only a single entry is required
+simulation; LAMMPS ignores those entries.</p>
+<p>For a single-element simulation, only a single entry is required
 (e.g. SiSiSi).  For a two-element simulation, the file must contain 8
 entries (for SiSiSi, SiSiC, SiCSi, SiCC, CSiSi, CSiC, CCSi, CCC), that
 specify SW parameters for all permutations of the two elements
 interacting in three-body configurations.  Thus for 3 elements, 27
-entries would be required, etc.
-</P>
-<P>As annotated above, the first element in the entry is the center atom
+entries would be required, etc.</p>
+<p>As annotated above, the first element in the entry is the center atom
 in a three-body interaction.  Thus an entry for SiCC means a Si atom
 with 2 C atoms as neighbors.  The parameter values used for the
 two-body interaction come from the entry where the 2nd and 3rd
@@ -144,85 +259,126 @@ entries CSiC and CCSi should be the same.  Similarly, the two-body
 parameters for entries SiCC and CSiSi should also be the same.  The
 parameters used only for two-body interactions (A, B, p, and q) in
 entries whose 2nd and 3rd element are different (e.g. SiCSi) are not
-used for anything and can be set to 0.0 if desired. 
-This is also true for the parameters in phi3 that are 
-taken from the ij and ik pairs (sigma, a, gamma)
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+used for anything and can be set to 0.0 if desired.
+This is also true for the parameters in phi3 that are
+taken from the ij and ik pairs (sigma, a, gamma)</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>When using the USER-INTEL package with this style, there is an
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>When using the USER-INTEL package with this style, there is an
 additional 5 to 10 percent performance improvement when the
 Stillinger-Weber parameters p and q are set to 4 and 0 respectively.
-These parameters are common for modeling silicon and water.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, where types I and J correspond to
+These parameters are common for modeling silicon and water.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, where types I and J correspond to
 two different element types, mixing is performed by LAMMPS as
-described above from values in the potential file.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift, table, and tail options.
-</P>
-<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
-files</A>, since it is stored in potential files.  Thus, you
+described above from values in the potential file.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift, table, and tail options.</p>
+<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files.  Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>This pair style is part of the MANYBODY package.  It is only enabled
+script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This pair style is part of the MANYBODY package.  It is only enabled
 if LAMMPS was built with that package (which it is by default).  See
-the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
-</P>
-<P>This pair style requires the <A HREF = "newton.html">newton</A> setting to be "on"
-for pair interactions.
-</P>
-<P>The Stillinger-Weber potential files provided with LAMMPS (see the
-potentials directory) are parameterized for metal <A HREF = "units.html">units</A>.
+the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>This pair style requires the <a class="reference internal" href="newton.html"><em>newton</em></a> setting to be &#8220;on&#8221;
+for pair interactions.</p>
+<p>The Stillinger-Weber potential files provided with LAMMPS (see the
+potentials directory) are parameterized for metal <a class="reference internal" href="units.html"><em>units</em></a>.
 You can use the SW potential with any LAMMPS units, but you would need
 to create your own SW potential file with coefficients listed in the
-appropriate units if your simulation doesn't use "metal" units.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+appropriate units if your simulation doesn&#8217;t use &#8220;metal&#8221; units.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="stillinger"><strong>(Stillinger)</strong> Stillinger and Weber, Phys Rev B, 31, 5262 (1985).</p>
+</div>
+</div>
 
-<A NAME = "Stillinger"></A>
 
-<P><B>(Stillinger)</B> Stillinger and Weber, Phys Rev B, 31, 5262 (1985).
-</P>
-</HTML>
+           </div>
+          </div>
+          <footer>
+  
+
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diff --git a/doc/pair_table.html b/doc/pair_table.html
index ea976ba199..fefa15f705 100644
--- a/doc/pair_table.html
+++ b/doc/pair_table.html
@@ -1,150 +1,257 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>pair_style table command 
-</H3>
-<H3>pair_style table/gpu command 
-</H3>
-<H3>pair_style table/kk command 
-</H3>
-<H3>pair_style table/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style table style N keyword ... 
-</PRE>
-<UL><LI>style = <I>lookup</I> or <I>linear</I> or <I>spline</I> or <I>bitmap</I> = method of interpolation
-<LI>N = use N values in <I>lookup</I>, <I>linear</I>, <I>spline</I> tables
-<LI>N = use 2^N values in <I>bitmap</I> tables
-<LI>zero or more keywords may be appended
-<LI>keyword = <I>ewald</I> or <I>pppm</I> or <I>msm</I> or <I>dispersion</I> or <I>tip4p</I> 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style table linear 1000
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style table command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-table-command">
+<span id="index-0"></span><h1>pair_style table command<a class="headerlink" href="#pair-style-table-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-table-gpu-command">
+<h1>pair_style table/gpu command<a class="headerlink" href="#pair-style-table-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-table-kk-command">
+<h1>pair_style table/kk command<a class="headerlink" href="#pair-style-table-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-table-omp-command">
+<h1>pair_style table/omp command<a class="headerlink" href="#pair-style-table-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style table style N keyword ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>lookup</em> or <em>linear</em> or <em>spline</em> or <em>bitmap</em> = method of interpolation</li>
+<li>N = use N values in <em>lookup</em>, <em>linear</em>, <em>spline</em> tables</li>
+<li>N = use 2^N values in <em>bitmap</em> tables</li>
+<li>zero or more keywords may be appended</li>
+<li>keyword = <em>ewald</em> or <em>pppm</em> or <em>msm</em> or <em>dispersion</em> or <em>tip4p</em></li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style table linear 1000
 pair_style table linear 1000 pppm
 pair_style table bitmap 12
 pair_coeff * 3 morse.table ENTRY1
-pair_coeff * 3 morse.table ENTRY1 7.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>table</I> creates interpolation tables of length <I>N</I> from pair
+pair_coeff * 3 morse.table ENTRY1 7.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>table</em> creates interpolation tables of length <em>N</em> from pair
 potential and force values listed in a file(s) as a function of
-distance.  The files are read by the <A HREF = "pair_coeff.html">pair_coeff</A>
-command.
-</P>
-<P>The interpolation tables are created by fitting cubic splines to the
-file values and interpolating energy and force values at each of <I>N</I>
+distance.  The files are read by the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>
+command.</p>
+<p>The interpolation tables are created by fitting cubic splines to the
+file values and interpolating energy and force values at each of <em>N</em>
 distances.  During a simulation, these tables are used to interpolate
 energy and force values as needed.  The interpolation is done in one
-of 4 styles: <I>lookup</I>, <I>linear</I>, <I>spline</I>, or <I>bitmap</I>.
-</P>
-<P>For the <I>lookup</I> style, the distance between 2 atoms is used to find
-the nearest table entry, which is the energy or force.
-</P>
-<P>For the <I>linear</I> style, the pair distance is used to find 2
+of 4 styles: <em>lookup</em>, <em>linear</em>, <em>spline</em>, or <em>bitmap</em>.</p>
+<p>For the <em>lookup</em> style, the distance between 2 atoms is used to find
+the nearest table entry, which is the energy or force.</p>
+<p>For the <em>linear</em> style, the pair distance is used to find 2
 surrounding table values from which an energy or force is computed by
-linear interpolation.
-</P>
-<P>For the <I>spline</I> style, a cubic spline coefficients are computed and
-stored at each of the <I>N</I> values in the table.  The pair distance is
+linear interpolation.</p>
+<p>For the <em>spline</em> style, a cubic spline coefficients are computed and
+stored at each of the <em>N</em> values in the table.  The pair distance is
 used to find the appropriate set of coefficients which are used to
-evaluate a cubic polynomial which computes the energy or force.
-</P>
-<P>For the <I>bitmap</I> style, the N means to create interpolation tables
+evaluate a cubic polynomial which computes the energy or force.</p>
+<p>For the <em>bitmap</em> style, the N means to create interpolation tables
 that are 2^N in length.  The pair distance is used to index into the
-table via a fast bit-mapping technique due to <A HREF = "#Wolff">(Wolff)</A>, and a
-linear interpolation is performed between adjacent table values.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
-above.
-</P>
-<UL><LI>filename
-<LI>keyword
-<LI>cutoff (distance units) 
-</UL>
-<P>The filename specifies a file containing tabulated energy and force
+table via a fast bit-mapping technique due to <a class="reference internal" href="#wolff"><span>(Wolff)</span></a>, and a
+linear interpolation is performed between adjacent table values.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
+above.</p>
+<ul class="simple">
+<li>filename</li>
+<li>keyword</li>
+<li>cutoff (distance units)</li>
+</ul>
+<p>The filename specifies a file containing tabulated energy and force
 values.  The keyword specifies a section of the file.  The cutoff is
 an optional coefficient.  If not specified, the outer cutoff in the
 table itself (see below) will be used to build an interpolation table
 that extend to the largest tabulated distance.  If specified, only
 file values up to the cutoff are used to create the interpolation
-table.  The format of this file is described below.
-</P>
-<P>If your tabulated potential(s) are designed to be used as the
+table.  The format of this file is described below.</p>
+<p>If your tabulated potential(s) are designed to be used as the
 short-range part of one of the long-range solvers specified by the
-<A HREF = "kspace_style.html">kspace_style</A> command, then you must use one or
+<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> command, then you must use one or
 more of the optional keywords listed above for the pair_style command.
-These are <I>ewald</I> or <I>pppm</I> or <I>msm</I> or <I>dispersion</I> or <I>tip4p</I>.  This
+These are <em>ewald</em> or <em>pppm</em> or <em>msm</em> or <em>dispersion</em> or <em>tip4p</em>.  This
 is so LAMMPS can insure the short-range potential and long-range
 solver are compatible with each other, as it does for other
-short-range pair styles, such as <A HREF = "pair_lj.html">pair_style
-lj/cut/coul/long</A>.  Note that it is up to you to insure
+short-range pair styles, such as <a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut/coul/long</em></a>.  Note that it is up to you to insure
 the tabulated values for each pair of atom types has the correct
-functional form to be compatible with the matching long-range solver.
-</P>
-<HR>
-
-<P>Here are some guidelines for using the pair_style table command to
-best effect:
-</P>
-<UL><LI>Vary the number of table points; you may need to use more than you think
-to get good resolution. 
-
-<LI>Always use the <A HREF = "pair_write.html">pair_write</A> command to produce a plot
+functional form to be compatible with the matching long-range solver.</p>
+<hr class="docutils" />
+<p>Here are some guidelines for using the pair_style table command to
+best effect:</p>
+<ul class="simple">
+<li>Vary the number of table points; you may need to use more than you think
+to get good resolution.</li>
+<li>Always use the <a class="reference internal" href="pair_write.html"><em>pair_write</em></a> command to produce a plot
 of what the final interpolated potential looks like.  This can show up
-interpolation "features" you may not like. 
-
-<LI>Start with the linear style; it's the style least likely to have problems. 
-
-<LI>Use <I>N</I> in the pair_style command equal to the "N" in the tabulation
-file, and use the "RSQ" or "BITMAP" parameter, so additional interpolation
-is not needed.  See discussion below. 
-
-<LI>Make sure that your tabulated forces and tabulated energies are consistent 
-(dE/dr = -F) along the entire range of r values. 
-
-<LI>Use as large an inner cutoff as possible.  This avoids fitting splines
-to very steep parts of the potential. 
-</UL>
-<HR>
-
-<P>The format of a tabulated file is a series of one or more sections,
-defined as follows (without the parenthesized comments):
-</P>
-<PRE># Morse potential for Fe   (one or more comment or blank lines) 
-</PRE>
-<PRE>MORSE_FE                   (keyword is first text on line)
+interpolation &#8220;features&#8221; you may not like.</li>
+<li>Start with the linear style; it&#8217;s the style least likely to have problems.</li>
+<li>Use <em>N</em> in the pair_style command equal to the &#8220;N&#8221; in the tabulation
+file, and use the &#8220;RSQ&#8221; or &#8220;BITMAP&#8221; parameter, so additional interpolation
+is not needed.  See discussion below.</li>
+<li>Make sure that your tabulated forces and tabulated energies are consistent
+(dE/dr = -F) along the entire range of r values.</li>
+<li>Use as large an inner cutoff as possible.  This avoids fitting splines
+to very steep parts of the potential.</li>
+</ul>
+<hr class="docutils" />
+<p>The format of a tabulated file is a series of one or more sections,
+defined as follows (without the parenthesized comments):</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="c"># Morse potential for Fe   (one or more comment or blank lines)</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>MORSE_FE                   (keyword is first text on line)
 N 500 R 1.0 10.0           (N, R, RSQ, BITMAP, FPRIME parameters)
                            (blank)
 1 1.0 25.5 102.34          (index, r, energy, force)
 2 1.02 23.4 98.5
 ...
-500 10.0 0.001 0.003 
-</PRE>
-<P>A section begins with a non-blank line whose 1st character is not a
-"#"; blank lines or lines starting with "#" can be used as comments
+500 10.0 0.001 0.003
+</pre></div>
+</div>
+<p>A section begins with a non-blank line whose 1st character is not a
+&#8220;#&#8221;; blank lines or lines starting with &#8220;#&#8221; can be used as comments
 between sections.  The first line begins with a keyword which
 identifies the section.  The line can contain additional text, but the
 initial text must match the argument specified in the pair_coeff
 command.  The next line lists (in any order) one or more parameters
 for the table.  Each parameter is a keyword followed by one or more
-numeric values.
-</P>
-<P>The parameter "N" is required and its value is the number of table
-entries that follow.  Note that this may be different than the <I>N</I>
-specified in the <A HREF = "pair_style.html">pair_style table</A> command.  Let
-Ntable = <I>N</I> in the pair_style command, and Nfile = "N" in the
+numeric values.</p>
+<p>The parameter &#8220;N&#8221; is required and its value is the number of table
+entries that follow.  Note that this may be different than the <em>N</em>
+specified in the <a class="reference internal" href="pair_style.html"><em>pair_style table</em></a> command.  Let
+Ntable = <em>N</em> in the pair_style command, and Nfile = &#8220;N&#8221; in the
 tabulated file.  What LAMMPS does is a preliminary interpolation by
 creating splines using the Nfile tabulated values as nodal points.  It
 uses these to interpolate as needed to generate energy and force
@@ -153,111 +260,153 @@ Ntable are then used as described above, when computing energy and
 force for individual pair distances.  This means that if you want the
 interpolation tables of length Ntable to match exactly what is in the
 tabulated file (with effectively no preliminary interpolation), you
-should set Ntable = Nfile, and use the "RSQ" or "BITMAP" parameter.
-The internal table abscissa is RSQ (separation distance squared).
-</P>
-<P>All other parameters are optional.  If "R" or "RSQ" or "BITMAP" does
+should set Ntable = Nfile, and use the &#8220;RSQ&#8221; or &#8220;BITMAP&#8221; parameter.
+The internal table abscissa is RSQ (separation distance squared).</p>
+<p>All other parameters are optional.  If &#8220;R&#8221; or &#8220;RSQ&#8221; or &#8220;BITMAP&#8221; does
 not appear, then the distances in each line of the table are used
 as-is to perform spline interpolation.  In this case, the table values
-can be spaced in <I>r</I> uniformly or however you wish to position table
-values in regions of large gradients.
-</P>
-<P>If used, the parameters "R" or "RSQ" are followed by 2 values <I>rlo</I>
-and <I>rhi</I>.  If specified, the distance associated with each energy and
+can be spaced in <em>r</em> uniformly or however you wish to position table
+values in regions of large gradients.</p>
+<p>If used, the parameters &#8220;R&#8221; or &#8220;RSQ&#8221; are followed by 2 values <em>rlo</em>
+and <em>rhi</em>.  If specified, the distance associated with each energy and
 force value is computed from these 2 values (at high accuracy), rather
 than using the (low-accuracy) value listed in each line of the table.
 The distance values in the table file are ignored in this case.
-For "R", distances uniformly spaced between <I>rlo</I> and <I>rhi</I> are
-computed; for "RSQ", squared distances uniformly spaced between
-<I>rlo*rlo</I> and <I>rhi*rhi</I> are computed.
-</P>
-<P>If used, the parameter "BITMAP" is also followed by 2 values <I>rlo</I> and
-<I>rhi</I>.  These values, along with the "N" value determine the ordering
+For &#8220;R&#8221;, distances uniformly spaced between <em>rlo</em> and <em>rhi</em> are
+computed; for &#8220;RSQ&#8221;, squared distances uniformly spaced between
+<em>rlo*rlo</em> and <em>rhi*rhi</em> are computed.</p>
+<p>If used, the parameter &#8220;BITMAP&#8221; is also followed by 2 values <em>rlo</em> and
+<em>rhi</em>.  These values, along with the &#8220;N&#8221; value determine the ordering
 of the N lines that follow and what distance is associated with each.
 This ordering is complex, so it is not documented here, since this
-file is typically produced by the <A HREF = "pair_write.html">pair_write</A> command
-with its <I>bitmap</I> option.  When the table is in BITMAP format, the "N"
+file is typically produced by the <a class="reference internal" href="pair_write.html"><em>pair_write</em></a> command
+with its <em>bitmap</em> option.  When the table is in BITMAP format, the &#8220;N&#8221;
 parameter in the file must be equal to 2^M where M is the value
 specified in the pair_style command.  Also, a cutoff parameter cannot
 be used as an optional 3rd argument in the pair_coeff command; the
-entire table extent as specified in the file must be used.
-</P>
-<P>If used, the parameter "FPRIME" is followed by 2 values <I>fplo</I> and
-<I>fphi</I> which are the derivative of the force at the innermost and
+entire table extent as specified in the file must be used.</p>
+<p>If used, the parameter &#8220;FPRIME&#8221; is followed by 2 values <em>fplo</em> and
+<em>fphi</em> which are the derivative of the force at the innermost and
 outermost distances listed in the table.  These values are needed by
-the spline construction routines.  If not specified by the "FPRIME"
+the spline construction routines.  If not specified by the &#8220;FPRIME&#8221;
 parameter, they are estimated (less accurately) by the first 2 and
 last 2 force values in the table.  This parameter is not used by
-BITMAP tables.
-</P>
-<P>Following a blank line, the next N lines list the tabulated values.
+BITMAP tables.</p>
+<p>Following a blank line, the next N lines list the tabulated values.
 On each line, the 1st value is the index from 1 to N, the 2nd value is
 r (in distance units), the 3rd value is the energy (in energy units),
 and the 4th is the force (in force units).  The r values must increase
-from one line to the next (unless the BITMAP parameter is specified).
-</P>
-<P>Note that one file can contain many sections, each with a tabulated
+from one line to the next (unless the BITMAP parameter is specified).</p>
+<p>Note that one file can contain many sections, each with a tabulated
 potential.  LAMMPS reads the file section by section until it finds
-one that matches the specified keyword.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+one that matches the specified keyword.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>This pair style does not support mixing.  Thus, coefficients for all
-I,J pairs must be specified explicitly.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> shift, table, and tail options are
-not relevant for this pair style.
-</P>
-<P>This pair style writes the settings for the "pair_style table" command
-to <A HREF = "restart.html">binary restart files</A>, so a pair_style command does
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>This pair style does not support mixing.  Thus, coefficients for all
+I,J pairs must be specified explicitly.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift, table, and tail options are
+not relevant for this pair style.</p>
+<p>This pair style writes the settings for the &#8220;pair_style table&#8221; command
+to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so a pair_style command does
 not need to specified in an input script that reads a restart file.
 However, the coefficient information is not stored in the restart
 file, since it is tabulated in the potential files.  Thus, pair_coeff
-commands do need to be specified in the restart input script.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
+commands do need to be specified in the restart input script.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="wolff"><strong>(Wolff)</strong> Wolff and Rudd, Comp Phys Comm, 120, 200-32 (1999).</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
 
-<A NAME = "Wolff"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Wolff)</B> Wolff and Rudd, Comp Phys Comm, 120, 200-32 (1999).
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
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\ No newline at end of file
diff --git a/doc/pair_tersoff.html b/doc/pair_tersoff.html
index 1d17fc697e..1b38aaddf4 100644
--- a/doc/pair_tersoff.html
+++ b/doc/pair_tersoff.html
@@ -1,129 +1,244 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+  
+  <title>pair_style tersoff command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
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-
-
-<HR>
-
-<H3>pair_style tersoff command 
-</H3>
-<H3>pair_style tersoff/table command 
-</H3>
-<H3>pair_style tersoff/cuda 
-</H3>
-<H3>pair_style tersoff/kk 
-</H3>
-<H3>pair_style tersoff/omp 
-</H3>
-<H3>pair_style tersoff/table/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style style 
-</PRE>
-<P>style = <I>tersoff</I> or <I>tersoff/table</I> or <I>tersoff/cuda</I> or <I>tersoff/omp</I> or <I>tersoff/table/omp</I>
-</P>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style tersoff
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style tersoff command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-tersoff-command">
+<span id="index-0"></span><h1>pair_style tersoff command<a class="headerlink" href="#pair-style-tersoff-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-tersoff-table-command">
+<h1>pair_style tersoff/table command<a class="headerlink" href="#pair-style-tersoff-table-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-tersoff-cuda">
+<h1>pair_style tersoff/cuda<a class="headerlink" href="#pair-style-tersoff-cuda" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-tersoff-kk">
+<h1>pair_style tersoff/kk<a class="headerlink" href="#pair-style-tersoff-kk" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-tersoff-omp">
+<h1>pair_style tersoff/omp<a class="headerlink" href="#pair-style-tersoff-omp" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-tersoff-table-omp-command">
+<h1>pair_style tersoff/table/omp command<a class="headerlink" href="#pair-style-tersoff-table-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style style
+</pre></div>
+</div>
+<p>style = <em>tersoff</em> or <em>tersoff/table</em> or <em>tersoff/cuda</em> or <em>tersoff/omp</em> or <em>tersoff/table/omp</em></p>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style tersoff
 pair_coeff * * Si.tersoff Si
-pair_coeff * * SiC.tersoff Si C Si 
-</PRE>
-<PRE>pair_style tersoff/table
-pair_coeff * * SiCGe.tersoff Si(D) 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>tersoff</I> style computes a 3-body Tersoff potential
-<A HREF = "#Tersoff_1">(Tersoff_1)</A> for the energy E of a system of atoms as
-</P>
-<CENTER><IMG SRC = "Eqs/pair_tersoff_1.jpg">
-</CENTER>
-<P>where f_R is a two-body term and f_A includes three-body interactions.
+pair_coeff * * SiC.tersoff Si C Si
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>pair_style tersoff/table
+pair_coeff * * SiCGe.tersoff Si(D)
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>tersoff</em> style computes a 3-body Tersoff potential
+<a class="reference internal" href="pair_tersoff_zbl.html#tersoff-1"><span>(Tersoff_1)</span></a> for the energy E of a system of atoms as</p>
+<img alt="_images/pair_tersoff_1.jpg" class="align-center" src="_images/pair_tersoff_1.jpg" />
+<p>where f_R is a two-body term and f_A includes three-body interactions.
 The summations in the formula are over all neighbors J and K of atom I
-within a cutoff distance = R + D. 
-</P>
-<P>The <I>tersoff/table</I> style uses tabulated forms for the two-body, 
+within a cutoff distance = R + D.</p>
+<p>The <em>tersoff/table</em> style uses tabulated forms for the two-body,
 environment and angular functions. Linear interpolation is performed
 between adjacent table entries. The table length is chosen to be
-accurate within 10^-6 with respect to the <I>tersoff</I> style energy.
-The <I>tersoff/table</I> should give better performance in terms of speed.
-</P>
-<P>Only a single pair_coeff command is used with the <I>tersoff</I> style
+accurate within 10^-6 with respect to the <em>tersoff</em> style energy.
+The <em>tersoff/table</em> should give better performance in terms of speed.</p>
+<p>Only a single pair_coeff command is used with the <em>tersoff</em> style
 which specifies a Tersoff potential file with parameters for all
 needed elements.  These are mapped to LAMMPS atom types by specifying
 N additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:
-</P>
-<UL><LI>filename
-<LI>N element names = mapping of Tersoff elements to atom types 
-</UL>
-<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
-to specify the path for the potential file.
-</P>
-<P>As an example, imagine the SiC.tersoff file has Tersoff values for Si
+where N is the number of LAMMPS atom types:</p>
+<ul class="simple">
+<li>filename</li>
+<li>N element names = mapping of Tersoff elements to atom types</li>
+</ul>
+<p>See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways
+to specify the path for the potential file.</p>
+<p>As an example, imagine the SiC.tersoff file has Tersoff values for Si
 and C.  If your LAMMPS simulation has 4 atoms types and you want the
 1st 3 to be Si, and the 4th to be C, you would use the following
-pair_coeff command:
-</P>
-<PRE>pair_coeff * * SiC.tersoff Si Si Si C 
-</PRE>
-<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+pair_coeff command:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * SiC.tersoff Si Si Si C
+</pre></div>
+</div>
+<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The first three Si arguments map LAMMPS atom types 1,2,3 to the Si
 element in the Tersoff file.  The final C argument maps LAMMPS atom
 type 4 to the C element in the Tersoff file.  If a mapping value is
 specified as NULL, the mapping is not performed.  This can be used
-when a <I>tersoff</I> potential is used as part of the <I>hybrid</I> pair style.
+when a <em>tersoff</em> potential is used as part of the <em>hybrid</em> pair style.
 The NULL values are placeholders for atom types that will be used with
-other potentials.
-</P>
-<P>Tersoff files in the <I>potentials</I> directory of the LAMMPS distribution
-have a ".tersoff" suffix.  Lines that are not blank or comments
+other potentials.</p>
+<p>Tersoff files in the <em>potentials</em> directory of the LAMMPS distribution
+have a &#8221;.tersoff&#8221; suffix.  Lines that are not blank or comments
 (starting with #) define parameters for a triplet of elements.  The
 parameters in a single entry correspond to coefficients in the formula
-above:
-</P>
-<UL><LI>element 1 (the center atom in a 3-body interaction)
-<LI>element 2 (the atom bonded to the center atom)
-<LI>element 3 (the atom influencing the 1-2 bond in a bond-order sense)
-<LI>m
-<LI>gamma
-<LI>lambda3 (1/distance units)
-<LI>c
-<LI>d
-<LI>costheta0 (can be a value < -1 or > 1)
-<LI>n
-<LI>beta
-<LI>lambda2 (1/distance units)
-<LI>B (energy units)
-<LI>R (distance units)
-<LI>D (distance units)
-<LI>lambda1 (1/distance units)
-<LI>A (energy units) 
-</UL>
-<P>The n, beta, lambda2, B, lambda1, and A parameters are only used for
+above:</p>
+<ul class="simple">
+<li>element 1 (the center atom in a 3-body interaction)</li>
+<li>element 2 (the atom bonded to the center atom)</li>
+<li>element 3 (the atom influencing the 1-2 bond in a bond-order sense)</li>
+<li>m</li>
+<li>gamma</li>
+<li>lambda3 (1/distance units)</li>
+<li>c</li>
+<li>d</li>
+<li>costheta0 (can be a value &lt; -1 or &gt; 1)</li>
+<li>n</li>
+<li>beta</li>
+<li>lambda2 (1/distance units)</li>
+<li>B (energy units)</li>
+<li>R (distance units)</li>
+<li>D (distance units)</li>
+<li>lambda1 (1/distance units)</li>
+<li>A (energy units)</li>
+</ul>
+<p>The n, beta, lambda2, B, lambda1, and A parameters are only used for
 two-body interactions.  The m, gamma, lambda3, c, d, and costheta0
 parameters are only used for three-body interactions. The R and D
 parameters are used for both two-body and three-body interactions. The
-non-annotated parameters are unitless.  The value of m must be 3 or 1.
-</P>
-<P>The Tersoff potential file must contain entries for all the elements
+non-annotated parameters are unitless.  The value of m must be 3 or 1.</p>
+<p>The Tersoff potential file must contain entries for all the elements
 listed in the pair_coeff command.  It can also contain entries for
 additional elements not being used in a particular simulation; LAMMPS
-ignores those entries.
-</P>
-<P>For a single-element simulation, only a single entry is required
+ignores those entries.</p>
+<p>For a single-element simulation, only a single entry is required
 (e.g. SiSiSi).  For a two-element simulation, the file must contain 8
 entries (for SiSiSi, SiSiC, SiCSi, SiCC, CSiSi, CSiC, CCSi, CCC), that
 specify Tersoff parameters for all permutations of the two elements
 interacting in three-body configurations.  Thus for 3 elements, 27
-entries would be required, etc.
-</P>
-<P>As annotated above, the first element in the entry is the center atom
+entries would be required, etc.</p>
+<p>As annotated above, the first element in the entry is the center atom
 in a three-body interaction and it is bonded to the 2nd atom and the
 bond is influenced by the 3rd atom.  Thus an entry for SiCC means Si
 bonded to a C with another C atom influencing the bond.  Thus
@@ -131,135 +246,163 @@ three-body parameters for SiCSi and SiSiC entries will not, in
 general, be the same.  The parameters used for the two-body
 interaction come from the entry where the 2nd element is repeated.
 Thus the two-body parameters for Si interacting with C, comes from the
-SiCC entry.  
-</P>
-<P>The parameters used for a particular
+SiCC entry.</p>
+<p>The parameters used for a particular
 three-body interaction come from the entry with the corresponding
 three elements.  The parameters used only for two-body interactions
 (n, beta, lambda2, B, lambda1, and A) in entries whose 2nd and 3rd
 element are different (e.g. SiCSi) are not used for anything and can
-be set to 0.0 if desired. 
-</P>
-<P>Note that the twobody parameters in entries such as SiCC and CSiSi 
-are often the same, due to the common use of symmetric mixing rules, 
-but this is not always the case. For example, the beta and n parameters in 
-Tersoff_2 <A HREF = "#Tersoff_2">(Tersoff_2)</A> are not symmetric.
-</P>
-<P>We chose the above form so as to enable users to define all commonly
+be set to 0.0 if desired.</p>
+<p>Note that the twobody parameters in entries such as SiCC and CSiSi
+are often the same, due to the common use of symmetric mixing rules,
+but this is not always the case. For example, the beta and n parameters in
+Tersoff_2 <a class="reference internal" href="pair_tersoff_zbl.html#tersoff-2"><span>(Tersoff_2)</span></a> are not symmetric.</p>
+<p>We chose the above form so as to enable users to define all commonly
 used variants of the Tersoff potential.  In particular, our form
 reduces to the original Tersoff form when m = 3 and gamma = 1, while
-it reduces to the form of <A HREF = "#Albe">Albe et al.</A> when beta = 1 and m = 1.
+it reduces to the form of <a class="reference internal" href="pair_tersoff_zbl.html#albe"><span>Albe et al.</span></a> when beta = 1 and m = 1.
 Note that in the current Tersoff implementation in LAMMPS, m must be
 specified as either 3 or 1.  Tersoff used a slightly different but
 equivalent form for alloys, which we will refer to as Tersoff_2
-potential <A HREF = "#Tersoff_2">(Tersoff_2)</A>. The <I>tersoff/table</I> style implements
-Tersoff_2 parameterization only.
-</P>
-<P>LAMMPS parameter values for Tersoff_2 can be obtained as follows:
+potential <a class="reference internal" href="pair_tersoff_zbl.html#tersoff-2"><span>(Tersoff_2)</span></a>. The <em>tersoff/table</em> style implements
+Tersoff_2 parameterization only.</p>
+<p>LAMMPS parameter values for Tersoff_2 can be obtained as follows:
 gamma_ijk = omega_ik, lambda3 = 0 and the value of
 m has no effect.  The parameters for species i and j can be calculated
-using the Tersoff_2 mixing rules:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_tersoff_2.jpg">
-</CENTER>
-<P>Tersoff_2 parameters R and S must be converted to the LAMMPS
+using the Tersoff_2 mixing rules:</p>
+<img alt="_images/pair_tersoff_2.jpg" class="align-center" src="_images/pair_tersoff_2.jpg" />
+<p>Tersoff_2 parameters R and S must be converted to the LAMMPS
 parameters R and D (R is different in both forms), using the following
-relations: R=(R'+S')/2 and D=(S'-R')/2, where the primes indicate the
-Tersoff_2 parameters.
-</P>
-<P>In the potentials directory, the file SiCGe.tersoff provides the
-LAMMPS parameters for Tersoff's various versions of Si, as well as his
+relations: R=(R&#8217;+S&#8217;)/2 and D=(S&#8217;-R&#8217;)/2, where the primes indicate the
+Tersoff_2 parameters.</p>
+<p>In the potentials directory, the file SiCGe.tersoff provides the
+LAMMPS parameters for Tersoff&#8217;s various versions of Si, as well as his
 alloy parameters for Si, C, and Ge. This file can be used for pure Si,
 (three different versions), pure C, pure Ge, binary SiC, and binary
 SiGe.  LAMMPS will generate an error if this file is used with any
 combination involving C and Ge, since there are no entries for the GeC
 interactions (Tersoff did not publish parameters for this
 cross-interaction.)  Tersoff files are also provided for the SiC alloy
-(SiC.tersoff) and the GaN (GaN.tersoff) alloys.
-</P>
-<P>Many thanks to Rutuparna Narulkar, David Farrell, and Xiaowang Zhou
+(SiC.tersoff) and the GaN (GaN.tersoff) alloys.</p>
+<p>Many thanks to Rutuparna Narulkar, David Farrell, and Xiaowang Zhou
 for helping clarify how Tersoff parameters for alloys have been
-defined in various papers.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+defined in various papers.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, where types I and J correspond to
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, where types I and J correspond to
 two different element types, mixing is performed by LAMMPS as
-described above from values in the potential file.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift, table, and tail options.
-</P>
-<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
-files</A>, since it is stored in potential files.  Thus, you
+described above from values in the potential file.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift, table, and tail options.</p>
+<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files.  Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>This pair style is part of the MANYBODY package.  It is only enabled
+script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This pair style is part of the MANYBODY package.  It is only enabled
 if LAMMPS was built with that package (which it is by default).  See
-the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
-</P>
-<P>This pair style requires the <A HREF = "newton.html">newton</A> setting to be "on"
-for pair interactions.
-</P>
-<P>The Tersoff potential files provided with LAMMPS (see the potentials
-directory) are parameterized for metal <A HREF = "units.html">units</A>.  You can
+the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>This pair style requires the <a class="reference internal" href="newton.html"><em>newton</em></a> setting to be &#8220;on&#8221;
+for pair interactions.</p>
+<p>The Tersoff potential files provided with LAMMPS (see the potentials
+directory) are parameterized for metal <a class="reference internal" href="units.html"><em>units</em></a>.  You can
 use the Tersoff potential with any LAMMPS units, but you would need to
 create your own Tersoff potential file with coefficients listed in the
-appropriate units if your simulation doesn't use "metal" units.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+appropriate units if your simulation doesn&#8217;t use &#8220;metal&#8221; units.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="tersoff-1"><strong>(Tersoff_1)</strong> J. Tersoff, Phys Rev B, 37, 6991 (1988).</p>
+<p id="albe"><strong>(Albe)</strong> J. Nord, K. Albe, P. Erhart, and K. Nordlund, J. Phys.:
+Condens. Matter, 15, 5649(2003).</p>
+<p id="tersoff-2"><strong>(Tersoff_2)</strong> J. Tersoff, Phys Rev B, 39, 5566 (1989); errata (PRB 41, 3248)</p>
+</div>
+</div>
 
-<A NAME = "Tersoff_1"></A>
 
-<P><B>(Tersoff_1)</B> J. Tersoff, Phys Rev B, 37, 6991 (1988).
-</P>
-<A NAME = "Albe"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Albe)</B> J. Nord, K. Albe, P. Erhart, and K. Nordlund, J. Phys.:
-Condens. Matter, 15, 5649(2003).
-</P>
-<A NAME = "Tersoff_2"></A>
+  <hr/>
 
-<P><B>(Tersoff_2)</B> J. Tersoff, Phys Rev B, 39, 5566 (1989); errata (PRB 41, 3248)
-</P>
-</HTML>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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diff --git a/doc/pair_tersoff_mod.html b/doc/pair_tersoff_mod.html
index 2e6a5a366b..d262dc0fa1 100644
--- a/doc/pair_tersoff_mod.html
+++ b/doc/pair_tersoff_mod.html
@@ -1,204 +1,348 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>pair_style tersoff/mod command 
-</H3>
-<H3>pair_style tersoff/mod/kk command 
-</H3>
-<H3>pair_style tersoff/mod/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style tersoff/mod 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style tersoff/mod
-pair_coeff * * Si.tersoff.mod Si Si 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>tersoff/mod</I> style computes a bond-order type interatomic
-potential <A HREF = "#Kumagai">(Kumagai)</A> based on a 3-body Tersoff potential
-<A HREF = "#Tersoff_1">(Tersoff_1)</A>, <A HREF = "#Tersoff_2">(Tersoff_2)</A> with modified
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style tersoff/mod command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-tersoff-mod-command">
+<span id="index-0"></span><h1>pair_style tersoff/mod command<a class="headerlink" href="#pair-style-tersoff-mod-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-tersoff-mod-kk-command">
+<h1>pair_style tersoff/mod/kk command<a class="headerlink" href="#pair-style-tersoff-mod-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-tersoff-mod-omp-command">
+<h1>pair_style tersoff/mod/omp command<a class="headerlink" href="#pair-style-tersoff-mod-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style tersoff/mod
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style tersoff/mod
+pair_coeff * * Si.tersoff.mod Si Si
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>tersoff/mod</em> style computes a bond-order type interatomic
+potential <a class="reference internal" href="#kumagai"><span>(Kumagai)</span></a> based on a 3-body Tersoff potential
+<a class="reference internal" href="pair_tersoff_zbl.html#tersoff-1"><span>(Tersoff_1)</span></a>, <a class="reference internal" href="pair_tersoff_zbl.html#tersoff-2"><span>(Tersoff_2)</span></a> with modified
 cutoff function and angular-dependent term, giving the energy E of a
-system of atoms as
-</P>
-<CENTER><IMG SRC = "Eqs/pair_tersoff_mod.jpg">
-</CENTER>
-<P>where f_R is a two-body term and f_A includes three-body interactions.
+system of atoms as</p>
+<img alt="_images/pair_tersoff_mod.jpg" class="align-center" src="_images/pair_tersoff_mod.jpg" />
+<p>where f_R is a two-body term and f_A includes three-body interactions.
 The summations in the formula are over all neighbors J and K of atom I
-within a cutoff distance = R + D.
-</P>
-<P>The modified cutoff function f_C proposed by <A HREF = "#Murty">(Murty)</A> and
+within a cutoff distance = R + D.</p>
+<p>The modified cutoff function f_C proposed by <a class="reference internal" href="#murty"><span>(Murty)</span></a> and
 having a continuous second-order differential is employed. The
 angular-dependent term g(theta) was modified to increase the
-flexibility of the potential.
-</P>
-<P>The <I>tersoff/mod</I> potential is fitted to both the elastic constants
+flexibility of the potential.</p>
+<p>The <em>tersoff/mod</em> potential is fitted to both the elastic constants
 and melting point by employing the modified Tersoff potential function
 form in which the angular-dependent term is improved. The model
 performs extremely well in describing the crystalline, liquid, and
-amorphous phases <A HREF = "#Schelling">(Schelling)</A>.
-</P>
-<P>Only a single pair_coeff command is used with the <I>tersoff/mod</I> style
+amorphous phases <a class="reference internal" href="#schelling"><span>(Schelling)</span></a>.</p>
+<p>Only a single pair_coeff command is used with the <em>tersoff/mod</em> style
 which specifies a Tersoff/MOD potential file with parameters for all
 needed elements.  These are mapped to LAMMPS atom types by specifying
 N additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:
-</P>
-<UL><LI>filename
-<LI>N element names = mapping of Tersoff/MOD elements to atom types 
-</UL>
-<P>As an example, imagine the Si.tersoff_mod file has Tersoff values for Si.
+where N is the number of LAMMPS atom types:</p>
+<ul class="simple">
+<li>filename</li>
+<li>N element names = mapping of Tersoff/MOD elements to atom types</li>
+</ul>
+<p>As an example, imagine the Si.tersoff_mod file has Tersoff values for Si.
 If your LAMMPS simulation has 3 Si atoms types, you would use the following
-pair_coeff command:
-</P>
-<PRE>pair_coeff * * Si.tersoff_mod Si Si Si 
-</PRE>
-<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+pair_coeff command:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * Si.tersoff_mod Si Si Si
+</pre></div>
+</div>
+<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The three Si arguments map LAMMPS atom types 1,2,3 to the Si element
 in the Tersoff/MOD file. If a mapping value is specified as NULL, the
-mapping is not performed.  This can be used when a <I>tersoff/mod</I>
-potential is used as part of the <I>hybrid</I> pair style. The NULL values
+mapping is not performed.  This can be used when a <em>tersoff/mod</em>
+potential is used as part of the <em>hybrid</em> pair style. The NULL values
 are placeholders for atom types that will be used with other
-potentials.
-</P>
-<P>Tersoff/MOD file in the <I>potentials</I> directory of the LAMMPS
-distribution have a ".tersoff.mod" suffix.  Lines that are not blank
+potentials.</p>
+<p>Tersoff/MOD file in the <em>potentials</em> directory of the LAMMPS
+distribution have a &#8221;.tersoff.mod&#8221; suffix.  Lines that are not blank
 or comments (starting with #) define parameters for a triplet of
 elements.  The parameters in a single entry correspond to coefficients
-in the formula above:
-</P>
-<UL><LI>element 1 (the center atom in a 3-body interaction)
-<LI>element 2 (the atom bonded to the center atom)
-<LI>element 3 (the atom influencing the 1-2 bond in a bond-order sense)
-<LI>beta
-<LI>alpha
-<LI>h
-<LI>eta
-<LI>beta_ters = 1 (dummy parameter)
-<LI>lambda2 (1/distance units)
-<LI>B (energy units)
-<LI>R (distance units)
-<LI>D (distance units)
-<LI>lambda1 (1/distance units)
-<LI>A (energy units)
-<LI>n
-<LI>c1
-<LI>c2
-<LI>c3
-<LI>c4
-<LI>c5 
-</UL>
-<P>The n, eta, lambda2, B, lambda1, and A parameters are only used for
+in the formula above:</p>
+<ul class="simple">
+<li>element 1 (the center atom in a 3-body interaction)</li>
+<li>element 2 (the atom bonded to the center atom)</li>
+<li>element 3 (the atom influencing the 1-2 bond in a bond-order sense)</li>
+<li>beta</li>
+<li>alpha</li>
+<li>h</li>
+<li>eta</li>
+<li>beta_ters = 1 (dummy parameter)</li>
+<li>lambda2 (1/distance units)</li>
+<li>B (energy units)</li>
+<li>R (distance units)</li>
+<li>D (distance units)</li>
+<li>lambda1 (1/distance units)</li>
+<li>A (energy units)</li>
+<li>n</li>
+<li>c1</li>
+<li>c2</li>
+<li>c3</li>
+<li>c4</li>
+<li>c5</li>
+</ul>
+<p>The n, eta, lambda2, B, lambda1, and A parameters are only used for
 two-body interactions.  The beta, alpha, c1, c2, c3, c4, c5, h
 parameters are only used for three-body interactions. The R and D
 parameters are used for both two-body and three-body interactions. The
-non-annotated parameters are unitless.
-</P>
-<P>The Tersoff/MOD potential file must contain entries for all the elements
+non-annotated parameters are unitless.</p>
+<p>The Tersoff/MOD potential file must contain entries for all the elements
 listed in the pair_coeff command.  It can also contain entries for
 additional elements not being used in a particular simulation; LAMMPS
-ignores those entries.
-</P>
-<P>For a single-element simulation, only a single entry is required
-(e.g. SiSiSi). As annotated above, the first element in the entry is 
-the center atom in a three-body interaction and it is bonded to the 
-2nd atom and the bond is influenced by the 3rd atom.  Thus an entry 
-for SiSiSi means Si bonded to a Si with another Si atom influencing the bond.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+ignores those entries.</p>
+<p>For a single-element simulation, only a single entry is required
+(e.g. SiSiSi). As annotated above, the first element in the entry is
+the center atom in a three-body interaction and it is bonded to the
+2nd atom and the bond is influenced by the 3rd atom.  Thus an entry
+for SiSiSi means Si bonded to a Si with another Si atom influencing the bond.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift, table, and tail options.
-</P>
-<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
-files</A>, since it is stored in potential files.  Thus, you
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift, table, and tail options.</p>
+<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files.  Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>This pair style is part of the MANYBODY package.  It is only enabled
+script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This pair style is part of the MANYBODY package.  It is only enabled
 if LAMMPS was built with that package (which it is by default).  See
-the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
-</P>
-<P>This pair style requires the <A HREF = "newton.html">newton</A> setting to be "on"
-for pair interactions.
-</P>
-<P>The Tersoff/MOD potential files provided with LAMMPS (see the potentials
-directory) are parameterized for metal <A HREF = "units.html">units</A>.  You can
+the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>This pair style requires the <a class="reference internal" href="newton.html"><em>newton</em></a> setting to be &#8220;on&#8221;
+for pair interactions.</p>
+<p>The Tersoff/MOD potential files provided with LAMMPS (see the potentials
+directory) are parameterized for metal <a class="reference internal" href="units.html"><em>units</em></a>.  You can
 use the Tersoff/MOD potential with any LAMMPS units, but you would need to
 create your own Tersoff/MOD potential file with coefficients listed in the
-appropriate units if your simulation doesn't use "metal" units.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+appropriate units if your simulation doesn&#8217;t use &#8220;metal&#8221; units.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="kumagai"><strong>(Kumagai)</strong> T. Kumagai, S. Izumi, S. Hara, S. Sakai,
+Comp. Mat. Science, 39, 457 (2007).</p>
+<p id="tersoff-1"><strong>(Tersoff_1)</strong> J. Tersoff, Phys Rev B, 37, 6991 (1988).</p>
+<p id="tersoff-2"><strong>(Tersoff_2)</strong> J. Tersoff, Phys Rev B, 38, 9902 (1988).</p>
+<p id="murty"><strong>(Murty)</strong> M.V.R. Murty, H.A. Atwater, Phys Rev B, 51, 4889 (1995).</p>
+<p id="schelling"><strong>(Schelling)</strong> Patrick K. Schelling, Comp. Mat. Science, 44, 274 (2008).</p>
+</div>
+</div>
 
-<A NAME = "Kumagai"></A>
 
-<P><B>(Kumagai)</B> T. Kumagai, S. Izumi, S. Hara, S. Sakai,
-Comp. Mat. Science, 39, 457 (2007).
-</P>
-<A NAME = "Tersoff_1"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Tersoff_1)</B> J. Tersoff, Phys Rev B, 37, 6991 (1988). 
-</P>
-<A NAME = "Tersoff_2"></A>
+  <hr/>
 
-<P><B>(Tersoff_2)</B> J. Tersoff, Phys Rev B, 38, 9902 (1988). 
-</P>
-<A NAME = "Murty"></A>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
 
-<P><B>(Murty)</B> M.V.R. Murty, H.A. Atwater, Phys Rev B, 51, 4889 (1995). 
-</P>
-<A NAME = "Schelling"></A>
+</footer>
 
-<P><B>(Schelling)</B> Patrick K. Schelling, Comp. Mat. Science, 44, 274 (2008).
-</P>
-</HTML>
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
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diff --git a/doc/pair_tersoff_zbl.html b/doc/pair_tersoff_zbl.html
index 3374f89148..5985d6767e 100644
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+++ b/doc/pair_tersoff_zbl.html
@@ -1,46 +1,164 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
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+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>pair_style tersoff/zbl command 
-</H3>
-<H3>pair_style tersoff/zbl/kk command 
-</H3>
-<H3>pair_style tersoff/zbl/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style tersoff/zbl 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style tersoff/zbl
-pair_coeff * * SiC.tersoff.zbl Si C Si 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>tersoff/zbl</I> style computes a 3-body Tersoff potential
-<A HREF = "#Tersoff_1">(Tersoff_1)</A> with a close-separation pairwise modification
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style tersoff/zbl command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-tersoff-zbl-command">
+<span id="index-0"></span><h1>pair_style tersoff/zbl command<a class="headerlink" href="#pair-style-tersoff-zbl-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-tersoff-zbl-kk-command">
+<h1>pair_style tersoff/zbl/kk command<a class="headerlink" href="#pair-style-tersoff-zbl-kk-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-tersoff-zbl-omp-command">
+<h1>pair_style tersoff/zbl/omp command<a class="headerlink" href="#pair-style-tersoff-zbl-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style tersoff/zbl
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style tersoff/zbl
+pair_coeff * * SiC.tersoff.zbl Si C Si
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>tersoff/zbl</em> style computes a 3-body Tersoff potential
+<a class="reference internal" href="#tersoff-1"><span>(Tersoff_1)</span></a> with a close-separation pairwise modification
 based on a Coulomb potential and the Ziegler-Biersack-Littmark
-universal screening function <A HREF = "#ZBL">(ZBL)</A>, giving the energy E of a
-system of atoms as
-</P>
-<CENTER><IMG SRC = "Eqs/pair_tersoff_zbl.jpg">
-</CENTER>
-<P>The f_F term is a fermi-like function used to smoothly connect the ZBL
+universal screening function <a class="reference internal" href="#zbl"><span>(ZBL)</span></a>, giving the energy E of a
+system of atoms as</p>
+<img alt="_images/pair_tersoff_zbl.jpg" class="align-center" src="_images/pair_tersoff_zbl.jpg" />
+<p>The f_F term is a fermi-like function used to smoothly connect the ZBL
 repulsive potential with the Tersoff potential.  There are 2
-parameters used to adjust it: A_F and r_C.  A_F controls how "sharp"
+parameters used to adjust it: A_F and r_C.  A_F controls how &#8220;sharp&#8221;
 the transition is between the two, and r_C is essentially the cutoff
-for the ZBL potential.
-</P>
-<P>For the ZBL portion, there are two terms. The first is the Coulomb
+for the ZBL potential.</p>
+<p>For the ZBL portion, there are two terms. The first is the Coulomb
 repulsive term, with Z1, Z2 as the number of protons in each nucleus,
 e as the electron charge (1 for metal and real units) and epsilon0 as
 the permittivity of vacuum.  The second part is the ZBL universal
@@ -48,89 +166,82 @@ screening function, with a0 being the Bohr radius (typically 0.529
 Angstroms), and the remainder of the coefficients provided by the
 original paper.  This screening function should be applicable to most
 systems.  However, it is only accurate for small separations
-(i.e. less than 1 Angstrom).
-</P>
-<P>For the Tersoff portion, f_R is a two-body term and f_A includes
+(i.e. less than 1 Angstrom).</p>
+<p>For the Tersoff portion, f_R is a two-body term and f_A includes
 three-body interactions. The summations in the formula are over all
-neighbors J and K of atom I within a cutoff distance = R + D.
-</P>
-<P>Only a single pair_coeff command is used with the <I>tersoff/zbl</I> style
+neighbors J and K of atom I within a cutoff distance = R + D.</p>
+<p>Only a single pair_coeff command is used with the <em>tersoff/zbl</em> style
 which specifies a Tersoff/ZBL potential file with parameters for all
 needed elements.  These are mapped to LAMMPS atom types by specifying
 N additional arguments after the filename in the pair_coeff command,
-where N is the number of LAMMPS atom types:
-</P>
-<UL><LI>filename
-<LI>N element names = mapping of Tersoff/ZBL elements to atom types 
-</UL>
-<P>See the <A HREF = "pair_coeff.html">pair_coeff</A> doc page for alternate ways
-to specify the path for the potential file.
-</P>
-<P>As an example, imagine the SiC.tersoff.zbl file has Tersoff/ZBL values
+where N is the number of LAMMPS atom types:</p>
+<ul class="simple">
+<li>filename</li>
+<li>N element names = mapping of Tersoff/ZBL elements to atom types</li>
+</ul>
+<p>See the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> doc page for alternate ways
+to specify the path for the potential file.</p>
+<p>As an example, imagine the SiC.tersoff.zbl file has Tersoff/ZBL values
 for Si and C.  If your LAMMPS simulation has 4 atoms types and you
 want the 1st 3 to be Si, and the 4th to be C, you would use the
-following pair_coeff command:
-</P>
-<PRE>pair_coeff * * SiC.tersoff Si Si Si C 
-</PRE>
-<P>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
+following pair_coeff command:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff * * SiC.tersoff Si Si Si C
+</pre></div>
+</div>
+<p>The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
 The first three Si arguments map LAMMPS atom types 1,2,3 to the Si
 element in the Tersoff/ZBL file.  The final C argument maps LAMMPS
 atom type 4 to the C element in the Tersoff/ZBL file.  If a mapping
 value is specified as NULL, the mapping is not performed.  This can be
-used when a <I>tersoff/zbl</I> potential is used as part of the <I>hybrid</I>
+used when a <em>tersoff/zbl</em> potential is used as part of the <em>hybrid</em>
 pair style.  The NULL values are placeholders for atom types that will
-be used with other potentials.
-</P>
-<P>Tersoff/ZBL files in the <I>potentials</I> directory of the LAMMPS
-distribution have a ".tersoff.zbl" suffix.  Lines that are not blank
+be used with other potentials.</p>
+<p>Tersoff/ZBL files in the <em>potentials</em> directory of the LAMMPS
+distribution have a &#8221;.tersoff.zbl&#8221; suffix.  Lines that are not blank
 or comments (starting with #) define parameters for a triplet of
 elements.  The parameters in a single entry correspond to coefficients
-in the formula above:
-</P>
-<UL><LI>element 1 (the center atom in a 3-body interaction)
-<LI>element 2 (the atom bonded to the center atom)
-<LI>element 3 (the atom influencing the 1-2 bond in a bond-order sense)
-<LI>m
-<LI>gamma
-<LI>lambda3 (1/distance units)
-<LI>c
-<LI>d
-<LI>costheta0 (can be a value < -1 or > 1)
-<LI>n
-<LI>beta
-<LI>lambda2 (1/distance units)
-<LI>B (energy units)
-<LI>R (distance units)
-<LI>D (distance units)
-<LI>lambda1 (1/distance units)
-<LI>A (energy units) 
-<LI>Z_i
-<LI>Z_j
-<LI>ZBLcut (distance units)
-<LI>ZBLexpscale (1/distance units) 
-</UL>
-<P>The n, beta, lambda2, B, lambda1, and A parameters are only used for
+in the formula above:</p>
+<ul class="simple">
+<li>element 1 (the center atom in a 3-body interaction)</li>
+<li>element 2 (the atom bonded to the center atom)</li>
+<li>element 3 (the atom influencing the 1-2 bond in a bond-order sense)</li>
+<li>m</li>
+<li>gamma</li>
+<li>lambda3 (1/distance units)</li>
+<li>c</li>
+<li>d</li>
+<li>costheta0 (can be a value &lt; -1 or &gt; 1)</li>
+<li>n</li>
+<li>beta</li>
+<li>lambda2 (1/distance units)</li>
+<li>B (energy units)</li>
+<li>R (distance units)</li>
+<li>D (distance units)</li>
+<li>lambda1 (1/distance units)</li>
+<li>A (energy units)</li>
+<li>Z_i</li>
+<li>Z_j</li>
+<li>ZBLcut (distance units)</li>
+<li>ZBLexpscale (1/distance units)</li>
+</ul>
+<p>The n, beta, lambda2, B, lambda1, and A parameters are only used for
 two-body interactions.  The m, gamma, lambda3, c, d, and costheta0
 parameters are only used for three-body interactions. The R and D
 parameters are used for both two-body and three-body interactions. The
 Z_i,Z_j, ZBLcut, ZBLexpscale parameters are used in the ZBL repulsive
 portion of the potential and in the Fermi-like function.  The
-non-annotated parameters are unitless.  The value of m must be 3 or 1.
-</P>
-<P>The Tersoff/ZBL potential file must contain entries for all the
+non-annotated parameters are unitless.  The value of m must be 3 or 1.</p>
+<p>The Tersoff/ZBL potential file must contain entries for all the
 elements listed in the pair_coeff command.  It can also contain
 entries for additional elements not being used in a particular
-simulation; LAMMPS ignores those entries.
-</P>
-<P>For a single-element simulation, only a single entry is required
+simulation; LAMMPS ignores those entries.</p>
+<p>For a single-element simulation, only a single entry is required
 (e.g. SiSiSi).  For a two-element simulation, the file must contain 8
 entries (for SiSiSi, SiSiC, SiCSi, SiCC, CSiSi, CSiC, CCSi, CCC), that
 specify Tersoff parameters for all permutations of the two elements
 interacting in three-body configurations.  Thus for 3 elements, 27
-entries would be required, etc.
-</P>
-<P>As annotated above, the first element in the entry is the center atom
+entries would be required, etc.</p>
+<p>As annotated above, the first element in the entry is the center atom
 in a three-body interaction and it is bonded to the 2nd atom and the
 bond is influenced by the 3rd atom.  Thus an entry for SiCC means Si
 bonded to a C with another C atom influencing the bond.  Thus
@@ -138,141 +249,166 @@ three-body parameters for SiCSi and SiSiC entries will not, in
 general, be the same.  The parameters used for the two-body
 interaction come from the entry where the 2nd element is repeated.
 Thus the two-body parameters for Si interacting with C, comes from the
-SiCC entry.  
-</P>
-<P>The parameters used for a particular
+SiCC entry.</p>
+<p>The parameters used for a particular
 three-body interaction come from the entry with the corresponding
 three elements.  The parameters used only for two-body interactions
 (n, beta, lambda2, B, lambda1, and A) in entries whose 2nd and 3rd
 element are different (e.g. SiCSi) are not used for anything and can
-be set to 0.0 if desired.
-</P>
-<P>Note that the twobody parameters in entries such as SiCC and CSiSi 
-are often the same, due to the common use of symmetric mixing rules, 
-but this is not always the case. For example, the beta and n parameters in 
-Tersoff_2 <A HREF = "#Tersoff_2">(Tersoff_2)</A> are not symmetric.
-</P>
-<P>We chose the above form so as to enable users to define all commonly
+be set to 0.0 if desired.</p>
+<p>Note that the twobody parameters in entries such as SiCC and CSiSi
+are often the same, due to the common use of symmetric mixing rules,
+but this is not always the case. For example, the beta and n parameters in
+Tersoff_2 <a class="reference internal" href="#tersoff-2"><span>(Tersoff_2)</span></a> are not symmetric.</p>
+<p>We chose the above form so as to enable users to define all commonly
 used variants of the Tersoff portion of the potential.  In particular,
 our form reduces to the original Tersoff form when m = 3 and gamma =
-1, while it reduces to the form of <A HREF = "#Albe">Albe et al.</A> when beta = 1
+1, while it reduces to the form of <a class="reference internal" href="#albe"><span>Albe et al.</span></a> when beta = 1
 and m = 1.  Note that in the current Tersoff implementation in LAMMPS,
 m must be specified as either 3 or 1.  Tersoff used a slightly
 different but equivalent form for alloys, which we will refer to as
-Tersoff_2 potential <A HREF = "#Tersoff_2">(Tersoff_2)</A>.
-</P>
-<P>LAMMPS parameter values for Tersoff_2 can be obtained as follows:
+Tersoff_2 potential <a class="reference internal" href="#tersoff-2"><span>(Tersoff_2)</span></a>.</p>
+<p>LAMMPS parameter values for Tersoff_2 can be obtained as follows:
 gamma = omega_ijk, lambda3 = 0 and the value of
 m has no effect.  The parameters for species i and j can be calculated
-using the Tersoff_2 mixing rules:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_tersoff_2.jpg">
-</CENTER>
-<P>Tersoff_2 parameters R and S must be converted to the LAMMPS
+using the Tersoff_2 mixing rules:</p>
+<img alt="_images/pair_tersoff_2.jpg" class="align-center" src="_images/pair_tersoff_2.jpg" />
+<p>Tersoff_2 parameters R and S must be converted to the LAMMPS
 parameters R and D (R is different in both forms), using the following
-relations: R=(R'+S')/2 and D=(S'-R')/2, where the primes indicate the
-Tersoff_2 parameters.
-</P>
-<P>In the potentials directory, the file SiCGe.tersoff provides the
-LAMMPS parameters for Tersoff's various versions of Si, as well as his
+relations: R=(R&#8217;+S&#8217;)/2 and D=(S&#8217;-R&#8217;)/2, where the primes indicate the
+Tersoff_2 parameters.</p>
+<p>In the potentials directory, the file SiCGe.tersoff provides the
+LAMMPS parameters for Tersoff&#8217;s various versions of Si, as well as his
 alloy parameters for Si, C, and Ge. This file can be used for pure Si,
 (three different versions), pure C, pure Ge, binary SiC, and binary
 SiGe.  LAMMPS will generate an error if this file is used with any
 combination involving C and Ge, since there are no entries for the GeC
 interactions (Tersoff did not publish parameters for this
 cross-interaction.)  Tersoff files are also provided for the SiC alloy
-(SiC.tersoff) and the GaN (GaN.tersoff) alloys.
-</P>
-<P>Many thanks to Rutuparna Narulkar, David Farrell, and Xiaowang Zhou
+(SiC.tersoff) and the GaN (GaN.tersoff) alloys.</p>
+<p>Many thanks to Rutuparna Narulkar, David Farrell, and Xiaowang Zhou
 for helping clarify how Tersoff parameters for alloys have been
 defined in various papers.  Also thanks to Ram Devanathan for
-providing the base ZBL implementation.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+providing the base ZBL implementation.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, where types I and J correspond to
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, where types I and J correspond to
 two different element types, mixing is performed by LAMMPS as
-described above from values in the potential file.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift, table, and tail options.
-</P>
-<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
-files</A>, since it is stored in potential files.  Thus, you
+described above from values in the potential file.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift, table, and tail options.</p>
+<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, since it is stored in potential files.  Thus, you
 need to re-specify the pair_style and pair_coeff commands in an input
-script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>This pair style is part of the MANYBODY package.  It is only enabled
+script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This pair style is part of the MANYBODY package.  It is only enabled
 if LAMMPS was built with that package (which it is by default).  See
-the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
-</P>
-<P>This pair style requires the <A HREF = "newton.html">newton</A> setting to be "on"
-for pair interactions.
-</P>
-<P>The Tersoff/ZBL potential files provided with LAMMPS (see the
-potentials directory) are parameterized for metal <A HREF = "units.html">units</A>.
+the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>This pair style requires the <a class="reference internal" href="newton.html"><em>newton</em></a> setting to be &#8220;on&#8221;
+for pair interactions.</p>
+<p>The Tersoff/ZBL potential files provided with LAMMPS (see the
+potentials directory) are parameterized for metal <a class="reference internal" href="units.html"><em>units</em></a>.
 You can use the Tersoff potential with any LAMMPS units, but you would
 need to create your own Tersoff potential file with coefficients
-listed in the appropriate units if your simulation doesn't use "metal"
-units.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+listed in the appropriate units if your simulation doesn&#8217;t use &#8220;metal&#8221;
+units.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="tersoff-1"><strong>(Tersoff_1)</strong> J. Tersoff, Phys Rev B, 37, 6991 (1988).</p>
+<p id="zbl"><strong>(ZBL)</strong> J.F. Ziegler, J.P. Biersack, U. Littmark, &#8216;Stopping and Ranges
+of Ions in Matter&#8217; Vol 1, 1985, Pergamon Press.</p>
+<p id="albe"><strong>(Albe)</strong> J. Nord, K. Albe, P. Erhart and K. Nordlund, J. Phys.:
+Condens. Matter, 15, 5649(2003).</p>
+<p id="tersoff-2"><strong>(Tersoff_2)</strong> J. Tersoff, Phys Rev B, 39, 5566 (1989); errata (PRB 41, 3248)</p>
+</div>
+</div>
 
-<A NAME = "Tersoff_1"></A>
 
-<P><B>(Tersoff_1)</B> J. Tersoff, Phys Rev B, 37, 6991 (1988).
-</P>
-<A NAME = "ZBL"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(ZBL)</B> J.F. Ziegler, J.P. Biersack, U. Littmark, 'Stopping and Ranges
-of Ions in Matter' Vol 1, 1985, Pergamon Press.
-</P>
-<A NAME = "Albe"></A>
+  <hr/>
 
-<P><B>(Albe)</B> J. Nord, K. Albe, P. Erhart and K. Nordlund, J. Phys.:
-Condens. Matter, 15, 5649(2003).
-</P>
-<A NAME = "Tersoff_2"></A>
+  <div role="contentinfo">
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-<P><B>(Tersoff_2)</B> J. Tersoff, Phys Rev B, 39, 5566 (1989); errata (PRB 41, 3248)
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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-
-
-<HR>
-
-<H3>pair_style thole command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style thole damp cutoff 
-</PRE>
-<UL><LI>thole = style name
-<LI>damp = global damping parameter
-<LI>cutoff = global cutoff 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style hybrid/overlay ... thole 2.6 12.0
+      
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+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-thole-command">
+<span id="index-0"></span><h1>pair_style thole command<a class="headerlink" href="#pair-style-thole-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style thole damp cutoff
+</pre></div>
+</div>
+<ul class="simple">
+<li>thole = style name</li>
+<li>damp = global damping parameter</li>
+<li>cutoff = global cutoff</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid/overlay ... thole 2.6 12.0
 pair_coeff 1 1 thole 1.0
 pair_coeff 1 2 thole 1.0 2.6 10.0
-pair_coeff * 2 thole 1.0 2.6 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>The <I>thole</I> pair style is meant to be used with force fields that
+pair_coeff * 2 thole 1.0 2.6
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>The <em>thole</em> pair style is meant to be used with force fields that
 include explicit polarization through Drude dipoles.  This link
-describes how to use the <A HREF = "tutorial_drude.html">thermalized Drude oscillator
-model</A> in LAMMPS and polarizable models in LAMMPS
-are discussed in <A HREF = "Section_howto.html#howto_25">this Section</A>.
-</P>
-<P>The <I>thole</I> pair style should be used as a sub-style within in the
-<A HREF = "pair_hybrid.html">pair_hybrid/overlay</A> command, in conjunction with a
+describes how to use the <a class="reference internal" href="tutorial_drude.html"><em>thermalized Drude oscillator model</em></a> in LAMMPS and polarizable models in LAMMPS
+are discussed in <a class="reference internal" href="Section_howto.html#howto-25"><span>this Section</span></a>.</p>
+<p>The <em>thole</em> pair style should be used as a sub-style within in the
+<a class="reference internal" href="pair_hybrid.html"><em>pair_hybrid/overlay</em></a> command, in conjunction with a
 main pair style including Coulomb interactions, i.e. any pair style
-containing <I>coul/cut</I> or <I>coul/long</I> in its style name.
-</P>
-<P>The <I>thole</I> pair style computes the Coulomb interaction damped at
-short distances by a function
-</P>
-<P>\begin{equation} T_{ij}(r_{ij}) = 1 - \left( 1 +
-\frac{s_{ij} r_{ij} }{2} \right)
-\exp \left( - s_{ij} r_{ij} \right) \end{equation}
-</P>
-<P>This function results from an adaptation to point charges
-<A HREF = "#Noskov">(Noskov)</A> of the dipole screening scheme originally proposed
-by <A HREF = "#Thole">Thole</A>. The scaling coefficient \(s_{ij} \) is determined
-by the polarizability of the atoms, \( \alpha_i \), and by a Thole
-damping parameter \( a \).  This Thole damping parameter usually takes
+containing <em>coul/cut</em> or <em>coul/long</em> in its style name.</p>
+<p>The <em>thole</em> pair style computes the Coulomb interaction damped at
+short distances by a function</p>
+<p>begin{equation} T_{ij}(r_{ij}) = 1 - left( 1 +
+frac{s_{ij} r_{ij} }{2} right)
+exp left( - s_{ij} r_{ij} right) end{equation}</p>
+<p>This function results from an adaptation to point charges
+<a class="reference internal" href="tutorial_drude.html#noskov"><span>(Noskov)</span></a> of the dipole screening scheme originally proposed
+by <a class="reference internal" href="tutorial_drude.html#thole"><span>Thole</span></a>. The scaling coefficient (s_{ij} ) is determined
+by the polarizability of the atoms, ( alpha_i ), and by a Thole
+damping parameter ( a ).  This Thole damping parameter usually takes
 a value of 2.6, but in certain force fields the value can depend upon
 the atom types. The mixing rule for Thole damping parameters is the
 arithmetic average, and for polarizabilities the geometric average
-between the atom-specific values.
-</P>
-<P>\begin{equation} s_{ij} = \frac{ a_{ij} }{
-(\alpha_{ij})^{1/3} } = \frac{ (a_i + a_j)/2 }{
-[(\alpha_i\alpha_j)^{1/2}]^{1/3} } \end{equation}
-</P>
-<P>The damping function is only applied to the interactions between the
+between the atom-specific values.</p>
+<p>begin{equation} s_{ij} = frac{ a_{ij} }{
+(alpha_{ij})^{1/3} } = frac{ (a_i + a_j)/2 }{
+[(alpha_ialpha_j)^{1/2}]^{1/3} } end{equation}</p>
+<p>The damping function is only applied to the interactions between the
 point charges representing the induced dipoles on polarizable sites,
-that is, charges on Drude particles, \( q_{D,i} \), and opposite
-charges, \( -q_{D,i} \), located on the respective core particles
+that is, charges on Drude particles, ( q_{D,i} ), and opposite
+charges, ( -q_{D,i} ), located on the respective core particles
 (to which each Drude particle is bonded). Therefore, Thole screening
-is not applied to the full charge of the core particle \( q_i \), but
-only to the \( -q_{D,i} \) part of it.
-</P>
-<P>The interactions between core charges are subject to the weighting
-factors set by the <A HREF = "special_bonds.html">special_bonds</A> command. The
+is not applied to the full charge of the core particle ( q_i ), but
+only to the ( -q_{D,i} ) part of it.</p>
+<p>The interactions between core charges are subject to the weighting
+factors set by the <a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> command. The
 interactions between Drude particles and core charges or
 non-polarizable atoms are also subject to these weighting factors. The
 Drude particles inherit the 1-2, 1-3 and 1-4 neighbor relations from
-their respective cores.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the example
-above.
-</P>
-<UL><LI>alpha (distance units^3)
-<LI>damp
-<LI>cutoff (distance units) 
-</UL>
-<P>The last two coefficients are optional.  If not specified the global
+their respective cores.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the example
+above.</p>
+<ul class="simple">
+<li>alpha (distance units^3)</li>
+<li>damp</li>
+<li>cutoff (distance units)</li>
+</ul>
+<p>The last two coefficients are optional.  If not specified the global
 Thole damping parameter or global cutoff specified in the pair_style
 command are used. In order to specify a cutoff (third argument) a damp
-parameter (second argument) must also be specified.
-</P>
-<P><B>Mixing</B>:
-</P>
-<P>The <I>thole</I> pair style does not support mixing.  Thus, coefficients
-for all I,J pairs must be specified explicitly.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>These pair styles are part of the USER-DRUDE package. They are only
-enabled if LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>This pair_style should currently not be used with the <A HREF = "dihedral_charmm.html">charmm dihedral
-style</A> if the latter non-zero 1-4 weighting
-factors. This is because the <I>thole</I> pair style does not know which
-pairs are 1-4 partners of which dihedrals.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_drude.html">fix drude</A>, <A HREF = "fix_langevin_drude.html">fix
-langevin/drude</A>, <A HREF = "fix_drude_transform.html">fix
-drude/transform</A>, <A HREF = "compute_temp_drude.html">compute
-temp/drude</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+parameter (second argument) must also be specified.</p>
+<p><strong>Mixing</strong>:</p>
+<p>The <em>thole</em> pair style does not support mixing.  Thus, coefficients
+for all I,J pairs must be specified explicitly.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>These pair styles are part of the USER-DRUDE package. They are only
+enabled if LAMMPS was built with that package. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>This pair_style should currently not be used with the <a class="reference internal" href="dihedral_charmm.html"><em>charmm dihedral style</em></a> if the latter non-zero 1-4 weighting
+factors. This is because the <em>thole</em> pair style does not know which
+pairs are 1-4 partners of which dihedrals.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_drude.html"><em>fix drude</em></a>, <a class="reference internal" href="fix_langevin_drude.html"><em>fix langevin/drude</em></a>, <a class="reference internal" href="fix_drude_transform.html"><em>fix drude/transform</em></a>, <a class="reference internal" href="compute_temp_drude.html"><em>compute temp/drude</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="noskov"><strong>(Noskov)</strong> Noskov, Lamoureux and Roux, J Phys Chem B, 109, 6705 (2005).</p>
+<p id="thole"><strong>(Thole)</strong> Chem Phys, 59, 341 (1981).</p>
+</div>
+</div>
 
-<A NAME = "Noskov"></A>
 
-<P><B>(Noskov)</B> Noskov, Lamoureux and Roux, J Phys Chem B, 109, 6705 (2005).
-</P>
-<A NAME = "Thole"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Thole)</B> Chem Phys, 59, 341 (1981).
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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diff --git a/doc/pair_tri_lj.html b/doc/pair_tri_lj.html
index 98a230c736..5c2f8f7ef5 100644
--- a/doc/pair_tri_lj.html
+++ b/doc/pair_tri_lj.html
@@ -1,53 +1,170 @@
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+    <input type="text" name="q" placeholder="Search docs" />
+    <input type="hidden" name="check_keywords" value="yes" />
+    <input type="hidden" name="area" value="default" />
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+</div>
+
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+      </div>
+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>pair_style tri/lj command 
-</H3>
-<H3>pair_style tri/lj/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style tri/lj cutoff 
-</PRE>
-<P>cutoff = global cutoff for interactions (distance units)
-</P>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style tri/lj 3.0
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style tri/lj command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-tri-lj-command">
+<span id="index-0"></span><h1>pair_style tri/lj command<a class="headerlink" href="#pair-style-tri-lj-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-tri-lj-omp-command">
+<h1>pair_style tri/lj/omp command<a class="headerlink" href="#pair-style-tri-lj-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style tri/lj cutoff
+</pre></div>
+</div>
+<p>cutoff = global cutoff for interactions (distance units)</p>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style tri/lj 3.0
 pair_coeff * * 1.0 1.0
-pair_coeff 1 1 1.0 1.5 2.5 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>tri/lj</I> treats particles which are triangles as a set of small
+pair_coeff 1 1 1.0 1.5 2.5
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>tri/lj</em> treats particles which are triangles as a set of small
 spherical particles that tile the triangle surface as explained below.
 Interactions between two triangles, each with N1 and N2 spherical
 particles, are calculated as the pairwise sum of N1*N2 Lennard-Jones
 interactions.  Interactions between a triangle with N spherical
 particles and a point particle are treated as the pairwise sum of N
-Lennard-Jones interactions.  See the <A HREF = "pair_lj.html">pair_style lj/cut</A>
-doc page for the definition of Lennard-Jones interactions.
-</P>
-<P>The cutoff distance for an interaction between 2 triangles, or between
+Lennard-Jones interactions.  See the <a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut</em></a>
+doc page for the definition of Lennard-Jones interactions.</p>
+<p>The cutoff distance for an interaction between 2 triangles, or between
 a triangle and a point particle, is calculated from the position of
 the triangle (its centroid), not between pairs of individual spheres
 comprising the triangle.  Thus an interaction is either calculated in
-its entirety or not at all.
-</P>
-<P>The set of non-overlapping spherical particles that represent a
+its entirety or not at all.</p>
+<p>The set of non-overlapping spherical particles that represent a
 triangle, for purposes of this pair style, are generated in the
 following manner.  Assume the triangle is of type I, and sigma_II has
 been specified.  We want a set of spheres with centers in the plane of
 the triangle, none of them larger in diameter than sigma_II, which
-completely cover the triangle's area, but with minimial overlap and a
+completely cover the triangle&#8217;s area, but with minimial overlap and a
 minimal total number of spheres.  This is done in a recursive manner.
 Place a sphere at the centroid of the original triangle.  Calculate
 what diameter it must have to just cover all 3 corner points of the
@@ -59,87 +176,130 @@ process on each sub-triangle, recursing as far as needed to generate a
 set of covering spheres.  When finished, the original criteria are
 met, and the set of covering spheres shoule be near minimal in number
 and overlap, at least for input triangles with a reasonable
-aspect-ratio.
-</P>
-<P>The LJ interaction between 2 spheres on different triangles of types
+aspect-ratio.</p>
+<p>The LJ interaction between 2 spheres on different triangles of types
 I,J is computed with an arithmetic mixing of the sigma values of the 2
 spheres and using the specified epsilon value for I,J atom types.
 Note that because the sigma values for triangles spheres is computed
-using only sigma_II values, specific to the triangles's type, this
+using only sigma_II values, specific to the triangles&#8217;s type, this
 means that any specified sigma_IJ values (for I != J) are effectively
-ignored.
-</P>
-<P>For style <I>tri/lj</I>, the following coefficients must be defined for
-each pair of atoms types via the <A HREF = "pair_coeff.html">pair_coeff</A> command
+ignored.</p>
+<p>For style <em>tri/lj</em>, the following coefficients must be defined for
+each pair of atoms types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command
 as in the examples above, or in the data file or restart files read by
-the <A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands:
-</P>
-<UL><LI>epsilon (energy units)
-<LI>sigma (distance units)
-<LI>cutoff (distance units) 
-</UL>
-<P>The last coefficient is optional.  If not specified, the global cutoff
-is used.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+the <a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands:</p>
+<ul class="simple">
+<li>epsilon (energy units)</li>
+<li>sigma (distance units)</li>
+<li>cutoff (distance units)</li>
+</ul>
+<p>The last coefficient is optional.  If not specified, the global cutoff
+is used.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the epsilon and sigma coefficients
 and cutoff distance for all of this pair style can be mixed.  The
-default mix value is <I>geometric</I>.  See the "pair_modify" command for
-details.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
-shift, table, and tail options.
-</P>
-<P>This pair style does not write its information to <A HREF = "restart.html">binary restart
-files</A>.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
+default mix value is <em>geometric</em>.  See the &#8220;pair_modify&#8221; command for
+details.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
+shift, table, and tail options.</p>
+<p>This pair style does not write its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This style is part of the ASPHERE package.  It is only enabled if
+LAMMPS was built with that package.  See the <span class="xref std std-ref">Making LAMMPS</span> section for more info.</p>
+<p>Defining particles to be triangles so they participate in tri/tri or
+tri/particle interactions requires the use the <a class="reference internal" href="atom_style.html"><em>atom_style tri</em></a> command.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a>, <a class="reference internal" href="pair_line_lj.html"><em>pair_style line/lj</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This style is part of the ASPHERE package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#2_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>Defining particles to be triangles so they participate in tri/tri or
-tri/particle interactions requires the use the <A HREF = "atom_style.html">atom_style
-tri</A> command.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>, <A HREF = "pair_line_lj.html">pair_style line/lj</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
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+        &copy; Copyright .
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+
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\ No newline at end of file
diff --git a/doc/pair_write.html b/doc/pair_write.html
index f392444416..82a5be1091 100644
--- a/doc/pair_write.html
+++ b/doc/pair_write.html
@@ -1,83 +1,259 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+  
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+  
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+  
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+  
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+    
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+  
+    <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
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+  
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+    <nav data-toggle="wy-nav-shift" class="wy-nav-side">
+      <div class="wy-side-nav-search">
+        
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+        
+
+        
+        </a>
+
+        
+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
+    <input type="hidden" name="check_keywords" value="yes" />
+    <input type="hidden" name="area" value="default" />
+  </form>
+</div>
+
+        
+      </div>
+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
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+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>pair_write command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_write itype jtype N style inner outer file keyword Qi Qj 
-</PRE>
-<UL><LI>itype,jtype = 2 atom types
-<LI>N = # of values
-<LI>style = <I>r</I> or <I>rsq</I> or <I>bitmap</I>
-<LI>inner,outer = inner and outer cutoff (distance units)
-<LI>file = name of file to write values to
-<LI>keyword = section name in file for this set of tabulated values
-<LI>Qi,Qj = 2 atom charges (charge units) (optional) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_write 1 3 500 r 1.0 10.0 table.txt LJ
-pair_write 1 1 1000 rsq 2.0 8.0 table.txt Yukawa_1_1 -0.5 0.5 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Write energy and force values to a file as a function of distance for
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_write command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-write-command">
+<span id="index-0"></span><h1>pair_write command<a class="headerlink" href="#pair-write-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_write itype jtype N style inner outer file keyword Qi Qj
+</pre></div>
+</div>
+<ul class="simple">
+<li>itype,jtype = 2 atom types</li>
+<li>N = # of values</li>
+<li>style = <em>r</em> or <em>rsq</em> or <em>bitmap</em></li>
+<li>inner,outer = inner and outer cutoff (distance units)</li>
+<li>file = name of file to write values to</li>
+<li>keyword = section name in file for this set of tabulated values</li>
+<li>Qi,Qj = 2 atom charges (charge units) (optional)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_write 1 3 500 r 1.0 10.0 table.txt LJ
+pair_write 1 1 1000 rsq 2.0 8.0 table.txt Yukawa_1_1 -0.5 0.5
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Write energy and force values to a file as a function of distance for
 the currently defined pair potential.  This is useful for plotting the
 potential function or otherwise debugging its values.  If the file
 already exists, the table of values is appended to the end of the file
 to allow multiple tables of energy and force to be included in one
-file.
-</P>
-<P>The energy and force values are computed at distances from inner to
+file.</p>
+<p>The energy and force values are computed at distances from inner to
 outer for 2 interacting atoms of type itype and jtype, using the
-appropriate <A HREF = "pair_coeff.html">pair_coeff</A> coefficients.  If the style
-is <I>r</I>, then N distances are used, evenly spaced in r; if the style is
-<I>rsq</I>, N distances are used, evenly spaced in r^2.
-</P>
-<P>For example, for N = 7, style = <I>r</I>, inner = 1.0, and outer = 4.0,
-values are computed at r = 1.0, 1.5, 2.0, 2.5, 3.0, 3.5, 4.0.
-</P>
-<P>If the style is <I>bitmap</I>, then 2^N values are written to the file in a
+appropriate <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> coefficients.  If the style
+is <em>r</em>, then N distances are used, evenly spaced in r; if the style is
+<em>rsq</em>, N distances are used, evenly spaced in r^2.</p>
+<p>For example, for N = 7, style = <em>r</em>, inner = 1.0, and outer = 4.0,
+values are computed at r = 1.0, 1.5, 2.0, 2.5, 3.0, 3.5, 4.0.</p>
+<p>If the style is <em>bitmap</em>, then 2^N values are written to the file in a
 format and order consistent with how they are read in by the
-<A HREF = "pair_coeff.html">pair_coeff</A> command for pair style <I>table</I>.  For
-reasonable accuracy in a bitmapped table, choose N >= 12, an <I>inner</I>
+<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command for pair style <em>table</em>.  For
+reasonable accuracy in a bitmapped table, choose N &gt;= 12, an <em>inner</em>
 value that is smaller than the distance of closest approach of 2
-atoms, and an <I>outer</I> value <= cutoff of the potential.
-</P>
-<P>If the pair potential is computed between charged atoms, the charges
+atoms, and an <em>outer</em> value &lt;= cutoff of the potential.</p>
+<p>If the pair potential is computed between charged atoms, the charges
 of the pair of interacting atoms can optionally be specified.  If not
-specified, values of Qi = Qj = 1.0 are used.
-</P>
-<P>The file is written in the format used as input for the
-<A HREF = "pair_style.html">pair_style</A> <I>table</I> option with <I>keyword</I> as the
+specified, values of Qi = Qj = 1.0 are used.</p>
+<p>The file is written in the format used as input for the
+<a class="reference internal" href="pair_style.html"><em>pair_style</em></a> <em>table</em> option with <em>keyword</em> as the
 section name.  Each line written to the file lists an index number
 (1-N), a distance (in distance units), an energy (in energy units),
-and a force (in force units).
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>All force field coefficients for pair and other kinds of interactions
-must be set before this command can be invoked.
-</P>
-<P>Due to how the pairwise force is computed, an inner value > 0.0 must
-be specified even if the potential has a finite value at r = 0.0.
-</P>
-<P>For EAM potentials, the pair_write command only tabulates the
-pairwise portion of the potential, not the embedding portion.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_style.html">pair_style</A>, <A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+and a force (in force units).</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>All force field coefficients for pair and other kinds of interactions
+must be set before this command can be invoked.</p>
+<p>Due to how the pairwise force is computed, an inner value &gt; 0.0 must
+be specified even if the potential has a finite value at r = 0.0.</p>
+<p>For EAM potentials, the pair_write command only tabulates the
+pairwise portion of the potential, not the embedding portion.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_style.html"><em>pair_style</em></a>, <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
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\ No newline at end of file
diff --git a/doc/pair_yukawa.html b/doc/pair_yukawa.html
index d4c78f82de..2bd3e1d449 100644
--- a/doc/pair_yukawa.html
+++ b/doc/pair_yukawa.html
@@ -1,111 +1,279 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>pair_style yukawa command 
-</H3>
-<H3>pair_style yukawa/gpu command 
-</H3>
-<H3>pair_style yukawa/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style yukawa kappa cutoff 
-</PRE>
-<UL><LI>kappa = screening length (inverse distance units)
-<LI>cutoff = global cutoff for Yukawa interactions (distance units) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style yukawa 2.0 2.5
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>pair_style yukawa command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-yukawa-command">
+<span id="index-0"></span><h1>pair_style yukawa command<a class="headerlink" href="#pair-style-yukawa-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-yukawa-gpu-command">
+<h1>pair_style yukawa/gpu command<a class="headerlink" href="#pair-style-yukawa-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-yukawa-omp-command">
+<h1>pair_style yukawa/omp command<a class="headerlink" href="#pair-style-yukawa-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style yukawa kappa cutoff
+</pre></div>
+</div>
+<ul class="simple">
+<li>kappa = screening length (inverse distance units)</li>
+<li>cutoff = global cutoff for Yukawa interactions (distance units)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style yukawa 2.0 2.5
 pair_coeff 1 1 100.0 2.3
-pair_coeff * * 100.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>yukawa</I> computes pairwise interactions with the formula
-</P>
-<CENTER><IMG SRC = "Eqs/pair_yukawa.jpg">
-</CENTER>
-<P>Rc is the cutoff.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+pair_coeff * * 100.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>yukawa</em> computes pairwise interactions with the formula</p>
+<img alt="_images/pair_yukawa.jpg" class="align-center" src="_images/pair_yukawa.jpg" />
+<p>Rc is the cutoff.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands, or by mixing as described below:
-</P>
-<UL><LI>A (energy*distance units)
-<LI>cutoff (distance units) 
-</UL>
-<P>The last coefficient is optional.  If not specified, the global yukawa
-cutoff is used.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands, or by mixing as described below:</p>
+<ul class="simple">
+<li>A (energy*distance units)</li>
+<li>cutoff (distance units)</li>
+</ul>
+<p>The last coefficient is optional.  If not specified, the global yukawa
+cutoff is used.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the A coefficient and cutoff
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the A coefficient and cutoff
 distance for this pair style can be mixed.  A is an energy value mixed
-like a LJ epsilon.  The default mix value is <I>geometric</I>.  See the
-"pair_modify" command for details.
-</P>
-<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> shift
-option for the energy of the pair interaction.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
-for this pair style.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+like a LJ epsilon.  The default mix value is <em>geometric</em>.  See the
+&#8220;pair_modify&#8221; command for details.</p>
+<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
+option for the energy of the pair interaction.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
+for this pair style.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 tail option for adding long-range tail corrections to energy and
-pressure.
-</P>
-<P>This pair style writes its information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
+pressure.</p>
+<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
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-
-
-<HR>
-
-<H3>pair_style yukawa/colloid command 
-</H3>
-<H3>pair_style yukawa/colloid/gpu command 
-</H3>
-<H3>pair_style yukawa/colloid/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style yukawa/colloid kappa cutoff 
-</PRE>
-<UL><LI>kappa = screening length (inverse distance units)
-<LI>cutoff = global cutoff for colloidal Yukawa interactions (distance units) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style yukawa/colloid 2.0 2.5
+      
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+            <a href="Section_commands.html#comm">Commands</a>
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+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-yukawa-colloid-command">
+<span id="index-0"></span><h1>pair_style yukawa/colloid command<a class="headerlink" href="#pair-style-yukawa-colloid-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-yukawa-colloid-gpu-command">
+<h1>pair_style yukawa/colloid/gpu command<a class="headerlink" href="#pair-style-yukawa-colloid-gpu-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-yukawa-colloid-omp-command">
+<h1>pair_style yukawa/colloid/omp command<a class="headerlink" href="#pair-style-yukawa-colloid-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style yukawa/colloid kappa cutoff
+</pre></div>
+</div>
+<ul class="simple">
+<li>kappa = screening length (inverse distance units)</li>
+<li>cutoff = global cutoff for colloidal Yukawa interactions (distance units)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style yukawa/colloid 2.0 2.5
 pair_coeff 1 1 100.0 2.3
-pair_coeff * * 100.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>yukawa/colloid</I> computes pairwise interactions with the formula
-</P>
-<CENTER><IMG SRC = "Eqs/pair_yukawa_colloid.jpg">
-</CENTER>
-<P>where Ri and Rj are the radii of the two particles and Rc is the
-cutoff.
-</P>
-<P>In contrast to <A HREF = "pair_yukawa.html">pair_style yukawa</A>, this functional
+pair_coeff * * 100.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>yukawa/colloid</em> computes pairwise interactions with the formula</p>
+<img alt="_images/pair_yukawa_colloid.jpg" class="align-center" src="_images/pair_yukawa_colloid.jpg" />
+<p>where Ri and Rj are the radii of the two particles and Rc is the
+cutoff.</p>
+<p>In contrast to <a class="reference internal" href="pair_yukawa.html"><em>pair_style yukawa</em></a>, this functional
 form arises from the Coulombic interaction between two colloid
 particles, screened due to the presence of an electrolyte, see the
-book by <A HREF = "#Safran">Safran</A> for a derivation in the context of DVLO
-theory.  <A HREF = "pair_yukawa.html">Pair_style yukawa</A> is a screened Coulombic
-potential between two point-charges and uses no such approximation.
-</P>
-<P>This potential applies to nearby particle pairs for which the Derjagin
-approximation holds, meaning h << Ri + Rj, where h is the
-surface-to-surface separation of the two particles.
-</P>
-<P>When used in combination with <A HREF = "pair_colloid.html">pair_style colloid</A>,
+book by <a class="reference internal" href="#safran"><span>Safran</span></a> for a derivation in the context of DVLO
+theory.  <a class="reference internal" href="pair_yukawa.html"><em>Pair_style yukawa</em></a> is a screened Coulombic
+potential between two point-charges and uses no such approximation.</p>
+<p>This potential applies to nearby particle pairs for which the Derjagin
+approximation holds, meaning h &lt;&lt; Ri + Rj, where h is the
+surface-to-surface separation of the two particles.</p>
+<p>When used in combination with <a class="reference internal" href="pair_colloid.html"><em>pair_style colloid</em></a>,
 the two terms become the so-called DLVO potential, which combines
-electrostatic repulsion and van der Waals attraction.
-</P>
-<P>The following coefficients must be defined for each pair of atoms
-types via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples
+electrostatic repulsion and van der Waals attraction.</p>
+<p>The following coefficients must be defined for each pair of atoms
+types via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples
 above, or in the data file or restart files read by the
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
-commands, or by mixing as described below:
-</P>
-<UL><LI>A (energy/distance units)
-<LI>cutoff (distance units) 
-</UL>
-<P>The prefactor A is determined from the relationship between surface
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands, or by mixing as described below:</p>
+<ul class="simple">
+<li>A (energy/distance units)</li>
+<li>cutoff (distance units)</li>
+</ul>
+<p>The prefactor A is determined from the relationship between surface
 charge and surface potential due to the presence of electrolyte.  Note
 that the A for this potential style has different units than the A
-used in <A HREF = "pair_yukawa.html">pair_style yukawa</A>.  For low surface
-potentials, i.e. less than about 25 mV, A can be written as:
-</P>
-<PRE>A = 2 * PI * R*eps*eps0 * kappa * psi^2 
-</PRE>
-<P>where
-</P>
-<UL><LI>R = colloid radius (distance units)
-<LI>eps0 = permittivity of free space (charge^2/energy/distance units)
-<LI>eps = relative permittivity of fluid medium (dimensionless)
-<LI>kappa = inverse screening length (1/distance units)
-<LI>psi = surface potential (energy/charge units) 
-</UL>
-<P>The last coefficient is optional.  If not specified, the global
-yukawa/colloid cutoff is used.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+used in <a class="reference internal" href="pair_yukawa.html"><em>pair_style yukawa</em></a>.  For low surface
+potentials, i.e. less than about 25 mV, A can be written as:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">A</span> <span class="o">=</span> <span class="mi">2</span> <span class="o">*</span> <span class="n">PI</span> <span class="o">*</span> <span class="n">R</span><span class="o">*</span><span class="n">eps</span><span class="o">*</span><span class="n">eps0</span> <span class="o">*</span> <span class="n">kappa</span> <span class="o">*</span> <span class="n">psi</span><span class="o">^</span><span class="mi">2</span>
+</pre></div>
+</div>
+<p>where</p>
+<ul class="simple">
+<li>R = colloid radius (distance units)</li>
+<li>eps0 = permittivity of free space (charge^2/energy/distance units)</li>
+<li>eps = relative permittivity of fluid medium (dimensionless)</li>
+<li>kappa = inverse screening length (1/distance units)</li>
+<li>psi = surface potential (energy/charge units)</li>
+</ul>
+<p>The last coefficient is optional.  If not specified, the global
+yukawa/colloid cutoff is used.</p>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>For atom type pairs I,J and I != J, the A coefficient and cutoff
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>For atom type pairs I,J and I != J, the A coefficient and cutoff
 distance for this pair style can be mixed.  A is an energy value mixed
-like a LJ epsilon.  The default mix value is <I>geometric</I>.  See the
-"pair_modify" command for details.
-</P>
-<P>This pair style supports the <A HREF = "pair_modify.html">pair_modify</A> shift
-option for the energy of the pair interaction.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant
-for this pair style.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+like a LJ epsilon.  The default mix value is <em>geometric</em>.  See the
+&#8220;pair_modify&#8221; command for details.</p>
+<p>This pair style supports the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> shift
+option for the energy of the pair interaction.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant
+for this pair style.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 tail option for adding long-range tail corrections to energy and
-pressure.
-</P>
-<P>This pair style writes its information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands do not need
-to be specified in an input script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>This style is part of the COLLOID package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>This pair style requires that atoms be finite-size spheres with a
-diameter, as defined by the <A HREF = "atom_style.html">atom_style sphere</A>
-command.
-</P>
-<P>Per-particle polydispersity is not yet supported by this pair style;
+pressure.</p>
+<p>This pair style writes its information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This style is part of the COLLOID package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>This pair style requires that atoms be finite-size spheres with a
+diameter, as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a>
+command.</p>
+<p>Per-particle polydispersity is not yet supported by this pair style;
 per-type polydispersity is allowed.  This means all particles of the
 same type must have the same diameter.  Each type can have a different
-diameter.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
+diameter.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="safran"><strong>(Safran)</strong> Safran, Statistical Thermodynamics of Surfaces, Interfaces,
+And Membranes, Westview Press, ISBN: 978-0813340791 (2003).</p>
+</div>
+</div>
 
-<A NAME = "Safran"></A>
 
-<P><B>(Safran)</B> Safran, Statistical Thermodynamics of Surfaces, Interfaces,
-And Membranes, Westview Press, ISBN: 978-0813340791 (2003).
-</P>
-</HTML>
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diff --git a/doc/pair_zbl.html b/doc/pair_zbl.html
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+++ b/doc/pair_zbl.html
@@ -1,134 +1,299 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+  <script src="_static/js/modernizr.min.js"></script>
+
+</head>
+
+<body class="wy-body-for-nav" role="document">
+
+  <div class="wy-grid-for-nav">
+
+    
+    <nav data-toggle="wy-nav-shift" class="wy-nav-side">
+      <div class="wy-side-nav-search">
+        
+
+        
+          <a href="Manual.html" class="icon icon-home"> LAMMPS
+        
+
+        
+        </a>
+
+        
+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
+    <input type="hidden" name="check_keywords" value="yes" />
+    <input type="hidden" name="area" value="default" />
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+</div>
+
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+      </div>
+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
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+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>pair_style zbl command 
-</H3>
-<H3>pair_style zbl/omp command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>pair_style zbl inner outer 
-</PRE>
-<UL><LI>inner = distance where switching function begins
-<LI>outer = global cutoff for ZBL interaction 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>pair_style zbl 3.0 4.0
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
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+      
+    <li>pair_style zbl command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="pair-style-zbl-command">
+<span id="index-0"></span><h1>pair_style zbl command<a class="headerlink" href="#pair-style-zbl-command" title="Permalink to this headline">¶</a></h1>
+</div>
+<div class="section" id="pair-style-zbl-omp-command">
+<h1>pair_style zbl/omp command<a class="headerlink" href="#pair-style-zbl-omp-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style zbl inner outer
+</pre></div>
+</div>
+<ul class="simple">
+<li>inner = distance where switching function begins</li>
+<li>outer = global cutoff for ZBL interaction</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>pair_style zbl 3.0 4.0
 pair_coeff * * 73.0
-pair_coeff 1 1 14.0 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Style <I>zbl</I> computes the Ziegler-Biersack-Littmark (ZBL) screened nuclear
+pair_coeff 1 1 14.0
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Style <em>zbl</em> computes the Ziegler-Biersack-Littmark (ZBL) screened nuclear
 repulsion for describing high-energy collisions between atoms.
-<A HREF = "#Ziegler">(Ziegler)</A>. It includes an additional switching function 
-that ramps the energy, force, and curvature smoothly to zero 
+<a class="reference internal" href="#ziegler"><span>(Ziegler)</span></a>. It includes an additional switching function
+that ramps the energy, force, and curvature smoothly to zero
 between an inner and outer cutoff. The potential
-energy due to a pair of atoms at a distance r_ij is given by:
-</P>
-<CENTER><IMG SRC = "Eqs/pair_zbl.jpg">
-</CENTER>
-<P>where e is the electron charge, epsilon_0 is the electrical
+energy due to a pair of atoms at a distance r_ij is given by:</p>
+<img alt="_images/pair_zbl.jpg" class="align-center" src="_images/pair_zbl.jpg" />
+<p>where e is the electron charge, epsilon_0 is the electrical
 permittivity of vacuum, and Z_i and Z_j are the nuclear charges of the
 two atoms.  The switching function S(r) is identical to that used by
-<A HREF = "pair_gromacs.html">pair_style lj/gromacs</A>.  Here, the inner and outer
-cutoff are the same for all pairs of atom types.
-</P>
-<P>The following coefficient must be defined for each pair of atom types
-via the <A HREF = "pair_coeff.html">pair_coeff</A> command as in the examples above,
+<a class="reference internal" href="pair_gromacs.html"><em>pair_style lj/gromacs</em></a>.  Here, the inner and outer
+cutoff are the same for all pairs of atom types.</p>
+<p>The following coefficient must be defined for each pair of atom types
+via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command as in the examples above,
 or in the LAMMPS data file.  Z can not be specified for two different
 atoms types.  Therefore the lists of atom types I and atom types J
-must match.
-</P>
-<UL><LI>Z (multiples of proton charge, e.g. 13.0 for aluminum) 
-</UL>
-<P>Although Z must be defined for all atom type pairs I,J, it is only
+must match.</p>
+<ul class="simple">
+<li>Z (multiples of proton charge, e.g. 13.0 for aluminum)</li>
+</ul>
+<p>Although Z must be defined for all atom type pairs I,J, it is only
 stored for individual atom types, i.e. when I = J.  Z is normally equal
-to the atomic number of the atom type.
-</P>
-<P>IMPORTANT NOTE: The numerical values of the exponential decay
+to the atomic number of the atom type.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The numerical values of the exponential decay
 constants in the screening function depend on the unit of distance. In
 the above equation they are given for units of angstroms. LAMMPS will
 automatically convert these values to the distance unit of the
-specified LAMMPS <A HREF = "units.html">units</A> setting.  The values of Z should
-always be given as multiples of a proton's charge, e.g. 29.0 for
-copper.
-</P>
-<HR>
-
-<P>Styles with a <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or <I>opt</I> suffix are
+specified LAMMPS <a class="reference internal" href="units.html"><em>units</em></a> setting.  The values of Z should
+always be given as multiples of a proton&#8217;s charge, e.g. 29.0 for
+copper.</p>
+</div>
+<hr class="docutils" />
+<p>Styles with a <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or <em>opt</em> suffix are
 functionally the same as the corresponding style without the suffix.
 They have been optimized to run faster, depending on your available
-hardware, as discussed in <A HREF = "Section_accelerate.html">Section_accelerate</A>
+hardware, as discussed in <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a>
 of the manual.  The accelerated styles take the same arguments and
 should produce the same results, except for round-off and precision
-issues.
-</P>
-<P>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
+issues.</p>
+<p>These accelerated styles are part of the USER-CUDA, GPU, USER-INTEL,
 KOKKOS, USER-OMP and OPT packages, respectively.  They are only
-enabled if LAMMPS was built with those packages.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>You can specify the accelerated styles explicitly in your input script
-by including their suffix, or you can use the <A HREF = "Section_start.html#start_7">-suffix command-line
-switch</A> when you invoke LAMMPS, or you can
-use the <A HREF = "suffix.html">suffix</A> command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Mixing, shift, table, tail correction, restart, rRESPA info</B>:
-</P>
-<P>Mixing is not relevant for this pair style, since as explained above,
+enabled if LAMMPS was built with those packages.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>You can specify the accelerated styles explicitly in your input script
+by including their suffix, or you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a> when you invoke LAMMPS, or you can
+use the <a class="reference internal" href="suffix.html"><em>suffix</em></a> command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+<hr class="docutils" />
+<p><strong>Mixing, shift, table, tail correction, restart, rRESPA info</strong>:</p>
+<p>Mixing is not relevant for this pair style, since as explained above,
 Z values are stored on a per-type basis, and both Zi and Zj are used
-explicitly in the ZBL formula.
-</P>
-<P>The ZBL pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+explicitly in the ZBL formula.</p>
+<p>The ZBL pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 shift option, since the ZBL interaction is already smoothed to 0.0 at
-the cutoff.
-</P>
-<P>The <A HREF = "pair_modify.html">pair_modify</A> table option is not relevant for
-this pair style.
-</P>
-<P>This pair style does not support the <A HREF = "pair_modify.html">pair_modify</A>
+the cutoff.</p>
+<p>The <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> table option is not relevant for
+this pair style.</p>
+<p>This pair style does not support the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a>
 tail option for adding long-range tail corrections to energy and
 pressure, since there are no corrections for a potential that goes to
-0.0 at the cutoff.
-</P>
-<P>This pair style does not write information to <A HREF = "restart.html">binary restart
-files</A>, so pair_style and pair_coeff commands must be
-specified in an input script that reads a restart file.
-</P>
-<P>This pair style can only be used via the <I>pair</I> keyword of the
-<A HREF = "run_style.html">run_style respa</A> command.  It does not support the
-<I>inner</I>, <I>middle</I>, <I>outer</I> keywords.
-</P>
-<HR>
+0.0 at the cutoff.</p>
+<p>This pair style does not write information to <a class="reference internal" href="restart.html"><em>binary restart files</em></a>, so pair_style and pair_coeff commands must be
+specified in an input script that reads a restart file.</p>
+<p>This pair style can only be used via the <em>pair</em> keyword of the
+<a class="reference internal" href="run_style.html"><em>run_style respa</em></a> command.  It does not support the
+<em>inner</em>, <em>middle</em>, <em>outer</em> keywords.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a></p>
+<p><strong>Default:</strong> none</p>
+<hr class="docutils" />
+<p id="ziegler"><strong>(Ziegler)</strong> J.F. Ziegler, J. P. Biersack and U. Littmark, &#8220;The
+Stopping and Range of Ions in Matter,&#8221; Volume 1, Pergamon, 1985.</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "pair_coeff.html">pair_coeff</A>
-</P>
-<P><B>Default:</B> none
-</P>
-<HR>
 
-<A NAME = "Ziegler"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Ziegler)</B> J.F. Ziegler, J. P. Biersack and U. Littmark, "The
-Stopping and Range of Ions in Matter," Volume 1, Pergamon, 1985.
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
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\ No newline at end of file
diff --git a/doc/partition.html b/doc/partition.html
index 4832823338..fb1b932757 100644
--- a/doc/partition.html
+++ b/doc/partition.html
@@ -1,78 +1,257 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+  
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+  
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+    <link rel="top" title="LAMMPS 15 May 2015 version documentation" href="index.html"/> 
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+
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+    <nav data-toggle="wy-nav-shift" class="wy-nav-side">
+      <div class="wy-side-nav-search">
+        
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+        
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+        
+
+        
+        </a>
+
+        
+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
+    <input type="hidden" name="check_keywords" value="yes" />
+    <input type="hidden" name="area" value="default" />
+  </form>
+</div>
+
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+      </div>
+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>partition command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>partition style N command ... 
-</PRE>
-<UL><LI>style = <I>yes</I> or <I>no</I>
-<LI>N = partition number (see asterisk form below)
-<LI>command = any LAMMPS command 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>partition yes 1 processors 4 10 6
-partition no 5 print "Active partition"
-partition yes *5 fix all nve
-partition yes 6* fix all nvt temp 1.0 1.0 0.1 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This command invokes the specified command on a subset of the
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>partition command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="partition-command">
+<span id="index-0"></span><h1>partition command<a class="headerlink" href="#partition-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>partition style N command ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>yes</em> or <em>no</em></li>
+<li>N = partition number (see asterisk form below)</li>
+<li>command = any LAMMPS command</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<pre class="literal-block">
+partition yes 1 processors 4 10 6
+partition no 5 print &quot;Active partition&quot;
+partition yes <em>5 fix all nve
+partition yes 6</em> fix all nvt temp 1.0 1.0 0.1
+</pre>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command invokes the specified command on a subset of the
 partitions of processors you have defined via the -partition
-command-line switch.  See <A HREF = "Section_start.html#start_7">Section_start 6</A>
-for an explanation of the switch.
-</P>
-<P>Normally, every input script command in your script is invoked by
+command-line switch.  See <a class="reference internal" href="Section_start.html#start-7"><span>Section_start 6</span></a>
+for an explanation of the switch.</p>
+<p>Normally, every input script command in your script is invoked by
 every partition.  This behavior can be modified by defining world- or
-universe-style <A HREF = "variable.html">variables</A> that have different values
+universe-style <a class="reference internal" href="variable.html"><em>variables</em></a> that have different values
 for each partition.  This mechanism can be used to cause your script
 to jump to different input script files on different partitions, if
-such a variable is used in a <A HREF = "jump.html">jump</A> command.
-</P>
-<P>The "partition" command is another mechanism for having as input
+such a variable is used in a <a class="reference internal" href="jump.html"><em>jump</em></a> command.</p>
+<p>The &#8220;partition&#8221; command is another mechanism for having as input
 script operate differently on different partitions.  It is basically a
 prefix on any LAMMPS command.  The commmand will only be invoked on
-the partition(s) specified by the <I>style</I> and <I>N</I> arguments.
-</P>
-<P>If the <I>style</I> is <I>yes</I>, the command will be invoked on any partition
-which matches the <I>N</I> argument.  If the <I>style</I> is <I>no</I> the command
+the partition(s) specified by the <em>style</em> and <em>N</em> arguments.</p>
+<p>If the <em>style</em> is <em>yes</em>, the command will be invoked on any partition
+which matches the <em>N</em> argument.  If the <em>style</em> is <em>no</em> the command
 will be invoked on all the partitions which do not match the Np
-argument.
-</P>
-<P>Partitions are numbered from 1 to Np, where Np is the number of
-partitions specified by the <A HREF = "Section_start.html#start_7">-partition command-line
-switch</A>.
-</P>
-<P><I>N</I> can be specified in one of two ways.  An explicit numeric value
+argument.</p>
+<p>Partitions are numbered from 1 to Np, where Np is the number of
+partitions specified by the <a class="reference internal" href="Section_start.html#start-7"><span>-partition command-line switch</span></a>.</p>
+<p><em>N</em> can be specified in one of two ways.  An explicit numeric value
 can be used, as in the 1st example above.  Or a wild-card asterisk can
-be used to span a range of partition numbers.  This takes the form "*"
-or "*n" or "n*" or "m*n".  An asterisk with no numeric values means
+be used to span a range of partition numbers.  This takes the form &#8220;*&#8221;
+or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  An asterisk with no numeric values means
 all partitions from 1 to Np.  A leading asterisk means all partitions
 from 1 to n (inclusive).  A trailing asterisk means all partitions
 from n to Np (inclusive).  A middle asterisk means all partitions from
-m to n (inclusive).
-</P>
-<P>This command can be useful for the "run_style verlet/split" command
-which imposed requirements on how the <A HREF = "processors.html">processors</A>
-command lays out a 3d grid of processors in each of 2 partitions.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "run_style.html">run_style verlet/split</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+m to n (inclusive).</p>
+<p>This command can be useful for the &#8220;run_style verlet/split&#8221; command
+which imposed requirements on how the <a class="reference internal" href="processors.html"><em>processors</em></a>
+command lays out a 3d grid of processors in each of 2 partitions.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="run_style.html"><em>run_style verlet/split</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
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diff --git a/doc/prd.html b/doc/prd.html
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+++ b/doc/prd.html
@@ -1,100 +1,206 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>prd command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>prd N t_event n_dephase t_dephase t_correlate compute-ID seed keyword value ... 
-</PRE>
-<UL><LI>N = # of timesteps to run (not including dephasing/quenching) 
-
-<LI>t_event = timestep interval between event checks 
-
-<LI>n_dephase = number of velocity randomizations to perform in each dephase run 
-
-<LI>t_dephase = number of timesteps to run dynamics after each velocity randomization during dephase 
-
-<LI>t_correlate = number of timesteps within which 2 consecutive events are considered to be correlated 
-
-<LI>compute-ID = ID of the compute used for event detection 
-
-<LI>random_seed = random # seed (positive integer) 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>min</I> or <I>temp</I> or <I>vel</I> 
-
-<PRE>  <I>min</I> values = etol ftol maxiter maxeval
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>prd command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="prd-command">
+<span id="index-0"></span><h1>prd command<a class="headerlink" href="#prd-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>prd N t_event n_dephase t_dephase t_correlate compute-ID seed keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>N = # of timesteps to run (not including dephasing/quenching)</li>
+<li>t_event = timestep interval between event checks</li>
+<li>n_dephase = number of velocity randomizations to perform in each dephase run</li>
+<li>t_dephase = number of timesteps to run dynamics after each velocity randomization during dephase</li>
+<li>t_correlate = number of timesteps within which 2 consecutive events are considered to be correlated</li>
+<li>compute-ID = ID of the compute used for event detection</li>
+<li>random_seed = random # seed (positive integer)</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>min</em> or <em>temp</em> or <em>vel</em></li>
+</ul>
+<pre class="literal-block">
+<em>min</em> values = etol ftol maxiter maxeval
     etol = stopping tolerance for energy, used in quenching
     ftol = stopping tolerance for force, used in quenching
     maxiter = max iterations of minimize, used in quenching
     maxeval = max number of force/energy evaluations, used in quenching
-  <I>temp</I> value = Tdephase
+  <em>temp</em> value = Tdephase
     Tdephase = target temperature for velocity randomization, used in dephasing
-  <I>vel</I> values = loop dist
-    loop = <I>all</I> or <I>local</I> or <I>geom</I>, used in dephasing
-    dist = <I>uniform</I> or <I>gaussian</I>, used in dephasing
-  <I>time</I> value = <I>step</I> or <I>clock</I>
-    <I>step</I> = simulation runs for N timesteps on each replica (default)
-    <I>clock</I> = simulation runs for N timesteps across all replicas 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>prd 5000 100 10 10 100 1 54982
-prd 5000 100 10 10 100 1 54982 min 0.1 0.1 100 200 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Run a parallel replica dynamics (PRD) simulation using multiple
+  <em>vel</em> values = loop dist
+    loop = <em>all</em> or <em>local</em> or <em>geom</em>, used in dephasing
+    dist = <em>uniform</em> or <em>gaussian</em>, used in dephasing
+  <em>time</em> value = <em>step</em> or <em>clock</em>
+    <em>step</em> = simulation runs for N timesteps on each replica (default)
+    <em>clock</em> = simulation runs for N timesteps across all replicas
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>prd 5000 100 10 10 100 1 54982
+prd 5000 100 10 10 100 1 54982 min 0.1 0.1 100 200
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Run a parallel replica dynamics (PRD) simulation using multiple
 replicas of a system.  One or more replicas can be used.  The total
-number of steps <I>N</I> to run can be interpreted in one of two ways; see
-discussion of the <I>time</I> keyword below.
-</P>
-<P>PRD is described in <A HREF = "#Voter">this paper</A> by Art Voter.  It is a method
+number of steps <em>N</em> to run can be interpreted in one of two ways; see
+discussion of the <em>time</em> keyword below.</p>
+<p>PRD is described in <a class="reference internal" href="tad.html#voter"><span>this paper</span></a> by Art Voter.  It is a method
 for performing accelerated dynamics that is suitable for
 infrequent-event systems that obey first-order kinetics.  A good
 overview of accelerated dynamics methods for such systems in given in
-<A HREF = "#Voter2">this review paper</A> from the same group.  To quote from the
-paper: "The dynamical evolution is characterized by vibrational
+<a class="reference internal" href="tad.html#voter2"><span>this review paper</span></a> from the same group.  To quote from the
+paper: &#8220;The dynamical evolution is characterized by vibrational
 excursions within a potential basin, punctuated by occasional
-transitions between basins."  The transition probability is
+transitions between basins.&#8221;  The transition probability is
 characterized by p(t) = k*exp(-kt) where k is the rate constant.
 Running multiple replicas gives an effective enhancement in the
 timescale spanned by the multiple simulations, while waiting for an
-event to occur.
-</P>
-<P>Each replica runs on a partition of one or more processors.  Processor
+event to occur.</p>
+<p>Each replica runs on a partition of one or more processors.  Processor
 partitions are defined at run-time using the -partition command-line
-switch; see <A HREF = "Section_start.html#start_7">Section_start 6</A> of the
+switch; see <a class="reference internal" href="Section_start.html#start-7"><span>Section_start 6</span></a> of the
 manual.  Note that if you have MPI installed, you can run a
 multi-replica simulation with more replicas (partitions) than you have
 physical processors, e.g you can run a 10-replica simulation on one or
 two processors.  For PRD, this makes little sense, since this offers
 no effective parallel speed-up in searching for infrequent events. See
-<A HREF = "Section_howto.html#howto_5">Section_howto 5</A> of the manual for further
-discussion.
-</P>
-<P>When a PRD simulation is performed, it is assumed that each replica is
+<a class="reference internal" href="Section_howto.html#howto-5"><span>Section_howto 5</span></a> of the manual for further
+discussion.</p>
+<p>When a PRD simulation is performed, it is assumed that each replica is
 running the same model, though LAMMPS does not check for this.
 I.e. the simulation domain, the number of atoms, the interaction
-potentials, etc should be the same for every replica.
-</P>
-<P>A PRD run has several stages, which are repeated each time an "event"
+potentials, etc should be the same for every replica.</p>
+<p>A PRD run has several stages, which are repeated each time an &#8220;event&#8221;
 occurs in one of the replicas, as defined below.  The logic for a PRD
-run is as follows:
-</P>
-<PRE>while (time remains):
+run is as follows:</p>
+<div class="highlight-python"><div class="highlight"><pre>while (time remains):
   dephase for n_dephase*t_dephase steps
   until (event occurs on some replica):
     run dynamics for t_event steps
@@ -104,236 +210,256 @@ run is as follows:
     run dynamics for t_correlate steps
     quench
     check for correlated event on this replica
-  event replica shares state with all replicas 
-</PRE>
-<P>Before this loop begins, the state of the system on replica 0 is
+  event replica shares state with all replicas
+</pre></div>
+</div>
+<p>Before this loop begins, the state of the system on replica 0 is
 shared with all replicas, so that all replicas begin from the same
 initial state. The first potential energy basin is identified by
 quenching (an energy minimization, see below) the initial state and
-storing the resulting coordinates for reference.
-</P>
-<P>In the first stage, dephasing is performed by each replica
+storing the resulting coordinates for reference.</p>
+<p>In the first stage, dephasing is performed by each replica
 independently to eliminate correlations between replicas.  This is
 done by choosing a random set of velocities, based on the
-<I>random_seed</I> that is specified, and running <I>t_dephase</I> timesteps of
-dynamics.  This is repeated <I>n_dephase</I> times.  At each of the
-<I>n_dephase</I> stages, if an event occurs during the <I>t_dephase</I> steps of
+<em>random_seed</em> that is specified, and running <em>t_dephase</em> timesteps of
+dynamics.  This is repeated <em>n_dephase</em> times.  At each of the
+<em>n_dephase</em> stages, if an event occurs during the <em>t_dephase</em> steps of
 dynamics for a particular replica, the replica repeats the stage until
-no event occurs.
-</P>
-<P>If the <I>temp</I> keyword is not specified, the target temperature for
+no event occurs.</p>
+<p>If the <em>temp</em> keyword is not specified, the target temperature for
 velocity randomization for each replica is the current temperature of
-that replica.  Otherwise, it is the specified <I>Tdephase</I> temperature.
+that replica.  Otherwise, it is the specified <em>Tdephase</em> temperature.
 The style of velocity randomization is controlled using the keyword
-<I>vel</I> with arguments that have the same meaning as their counterparts
-in the <A HREF = "velocity.html">velocity</A> command.
-</P>
-<P>In the second stage, each replica runs dynamics continuously, stopping
-every <I>t_event</I> steps to check if a transition event has occurred.
+<em>vel</em> with arguments that have the same meaning as their counterparts
+in the <a class="reference internal" href="velocity.html"><em>velocity</em></a> command.</p>
+<p>In the second stage, each replica runs dynamics continuously, stopping
+every <em>t_event</em> steps to check if a transition event has occurred.
 This check is performed by quenching the system and comparing the
 resulting atom coordinates to the coordinates from the previous basin.
-The first time through the PRD loop, the "previous basin" is the set
-of quenched coordinates from the initial state of the system.
-</P>
-<P>A quench is an energy minimization and is performed by whichever
-algorithm has been defined by the <A HREF = "min_style.html">min_style</A> command.
+The first time through the PRD loop, the &#8220;previous basin&#8221; is the set
+of quenched coordinates from the initial state of the system.</p>
+<p>A quench is an energy minimization and is performed by whichever
+algorithm has been defined by the <a class="reference internal" href="min_style.html"><em>min_style</em></a> command.
 Minimization parameters may be set via the
-<A HREF = "min_modify.html">min_modify</A> command and by the <I>min</I> keyword of the
+<a class="reference internal" href="min_modify.html"><em>min_modify</em></a> command and by the <em>min</em> keyword of the
 PRD command.  The latter are the settings that would be used with the
-<A HREF = "minimize.html">minimize</A> command.  Note that typically, you do not
+<a class="reference internal" href="minimize.html"><em>minimize</em></a> command.  Note that typically, you do not
 need to perform a highly-converged minimization to detect a transition
-event.
-</P>
-<P>The event check is performed by a compute with the specified
-<I>compute-ID</I>.  Currently there is only one compute that works with the
-PRD commmand, which is the <A HREF = "compute_event_displace.html">compute
-event/displace</A> command.  Other
-event-checking computes may be added.  <A HREF = "compute_event_displace.html">Compute
-event/displace</A> checks whether any atom in
+event.</p>
+<p>The event check is performed by a compute with the specified
+<em>compute-ID</em>.  Currently there is only one compute that works with the
+PRD commmand, which is the <a class="reference internal" href="compute_event_displace.html"><em>compute event/displace</em></a> command.  Other
+event-checking computes may be added.  <a class="reference internal" href="compute_event_displace.html"><em>Compute event/displace</em></a> checks whether any atom in
 the compute group has moved further than a specified threshold
-distance.  If so, an "event" has occurred.
-</P>
-<P>In the third stage, the replica on which the event occurred (event
+distance.  If so, an &#8220;event&#8221; has occurred.</p>
+<p>In the third stage, the replica on which the event occurred (event
 replica) continues to run dynamics to search for correlated events.
-This is done by running dynamics for <I>t_correlate</I> steps, quenching
-every <I>t_event</I> steps, and checking if another event has occurred.
-</P>
-<P>The first time no correlated event occurs, the final state of the
+This is done by running dynamics for <em>t_correlate</em> steps, quenching
+every <em>t_event</em> steps, and checking if another event has occurred.</p>
+<p>The first time no correlated event occurs, the final state of the
 event replica is shared with all replicas, the new basin reference
 coordinates are updated with the quenched state, and the outer loop
 begins again. While the replica event is searching for correlated
 events, all the other replicas also run dynamics and event checking
 with the same schedule, but the final states are always overwritten by
-the state of the event replica.
-</P>
-<P>The outer loop of the pseudo-code above continues until <I>N</I> steps of
-dynamics have been performed.  Note that <I>N</I> only includes the
+the state of the event replica.</p>
+<p>The outer loop of the pseudo-code above continues until <em>N</em> steps of
+dynamics have been performed.  Note that <em>N</em> only includes the
 dynamics of stages 2 and 3, not the steps taken during dephasing or
-the minimization iterations of quenching.  The specified <I>N</I> is
-interpreted in one of two ways, depending on the <I>time</I> keyword.  If
-the <I>time</I> value is <I>step</I>, which is the default, then each replica
-runs for <I>N</I> timesteps.  If the <I>time</I> value is <I>clock</I>, then the
-simulation runs until <I>N</I> aggregate timesteps across all replicas have
-elapsed.  This aggregate time is the "clock" time defined below, which
+the minimization iterations of quenching.  The specified <em>N</em> is
+interpreted in one of two ways, depending on the <em>time</em> keyword.  If
+the <em>time</em> value is <em>step</em>, which is the default, then each replica
+runs for <em>N</em> timesteps.  If the <em>time</em> value is <em>clock</em>, then the
+simulation runs until <em>N</em> aggregate timesteps across all replicas have
+elapsed.  This aggregate time is the &#8220;clock&#8221; time defined below, which
 typically advances nearly M times faster than the timestepping on a
-single replica.
-</P>
-<HR>
-
-<P>Four kinds of output can be generated during a PRD run: event
+single replica.</p>
+<hr class="docutils" />
+<p>Four kinds of output can be generated during a PRD run: event
 statistics, thermodynamic output by each replica, dump files, and
-restart files.
-</P>
-<P>When running with multiple partitions (each of which is a replica in
+restart files.</p>
+<p>When running with multiple partitions (each of which is a replica in
 this case), the print-out to the screen and master log.lammps file is
 limited to event statistics.  Note that if a PRD run is performed on
 only a single replica then the event statistics will be intermixed
-with the usual thermodynamic output discussed below.
-</P>
-<P>The quantities printed each time an event occurs are the timestep, CPU
+with the usual thermodynamic output discussed below.</p>
+<p>The quantities printed each time an event occurs are the timestep, CPU
 time, clock, event number, a correlation flag, the number of
-coincident events, and the replica number of the chosen event.
-</P>
-<P>The timestep is the usual LAMMPS timestep, except that time does not
+coincident events, and the replica number of the chosen event.</p>
+<p>The timestep is the usual LAMMPS timestep, except that time does not
 advance during dephasing or quenches, but only during dynamics.  Note
 that are two kinds of dynamics in the PRD loop listed above.  The
 first is when all replicas are performing independent dynamics,
 waiting for an event to occur.  The second is when correlated events
-are being searched for and only one replica is running dynamics.
-</P>
-<P>The CPU time is the total processor time since the start of the PRD
-run. 
-</P>
-<P>The clock is the same as the timestep except that it advances by M
+are being searched for and only one replica is running dynamics.</p>
+<p>The CPU time is the total processor time since the start of the PRD
+run.</p>
+<p>The clock is the same as the timestep except that it advances by M
 steps every timestep during the first kind of dynamics when the M
 replicas are running independently.  The clock advances by only 1 step
 per timestep during the second kind of dynamics, since only a single
-replica is checking for a correlated event.  Thus "clock" time
+replica is checking for a correlated event.  Thus &#8220;clock&#8221; time
 represents the aggregate time (in steps) that effectively elapses
 during a PRD simulation on M replicas.  If most of the PRD run is
 spent in the second stage of the loop above, searching for infrequent
 events, then the clock will advance nearly M times faster than it
 would if a single replica was running.  Note the clock time between
-events will be drawn from p(t).
-</P>
-<P>The event number is a counter that increments with each event, whether
-it is uncorrelated or correlated.
-</P>
-<P>The correlation flag will be 0 when an uncorrelated event occurs
+events will be drawn from p(t).</p>
+<p>The event number is a counter that increments with each event, whether
+it is uncorrelated or correlated.</p>
+<p>The correlation flag will be 0 when an uncorrelated event occurs
 during the second stage of the loop listed above, i.e. when all
 replicas are running independently.  The correlation flag will be 1
 when a correlated event occurs during the third stage of the loop
-listed above, i.e. when only one replica is running dynamics.
-</P>
-<P>When more than one replica detects an event at the end of the second
-stage, then one of them is chosen at random. The number of coincident 
+listed above, i.e. when only one replica is running dynamics.</p>
+<p>When more than one replica detects an event at the end of the second
+stage, then one of them is chosen at random. The number of coincident
 events is the number of replicas that detected an event. Normally, we
 expect this value to be 1. If it is often greater than 1, then either
-the number of replicas is too large, or <I>t_event</I> is too large.
-</P>
-<P>The replica number is the ID of the replica (from 0 to M-1) that
-found the event.
-</P>
-<HR>
-
-<P>When running on multiple partitions, LAMMPS produces additional log
+the number of replicas is too large, or <em>t_event</em> is too large.</p>
+<p>The replica number is the ID of the replica (from 0 to M-1) that
+found the event.</p>
+<hr class="docutils" />
+<p>When running on multiple partitions, LAMMPS produces additional log
 files for each partition, e.g. log.lammps.0, log.lammps.1, etc.  For
 the PRD command, these contain the thermodynamic output for each
 replica.  You will see short runs and minimizations corresponding to
 the dynamics and quench operations of the loop listed above.  The
 timestep will be reset aprpopriately depending on whether the
-operation advances time or not.
-</P>
-<P>After the PRD command completes, timing statistics for the PRD run are
-printed in each replica's log file, giving a breakdown of how much CPU
-time was spent in each stage (dephasing, dynamics, quenching, etc).
-</P>
-<HR>
-
-<P>Any <A HREF = "dump.html">dump files</A> defined in the input script, will be
+operation advances time or not.</p>
+<p>After the PRD command completes, timing statistics for the PRD run are
+printed in each replica&#8217;s log file, giving a breakdown of how much CPU
+time was spent in each stage (dephasing, dynamics, quenching, etc).</p>
+<hr class="docutils" />
+<p>Any <a class="reference internal" href="dump.html"><em>dump files</em></a> defined in the input script, will be
 written to during a PRD run at timesteps corresponding to both
 uncorrelated and correlated events.  This means the the requested dump
-frequency in the <A HREF = "dump.html">dump</A> command is ignored.  There will be
-one dump file (per dump command) created for all partitions.
-</P>
-<P>The atom coordinates of the dump snapshot are those of the minimum
+frequency in the <a class="reference internal" href="dump.html"><em>dump</em></a> command is ignored.  There will be
+one dump file (per dump command) created for all partitions.</p>
+<p>The atom coordinates of the dump snapshot are those of the minimum
 energy configuration resulting from quenching following a transition
 event.  The timesteps written into the dump files correspond to the
 timestep at which the event occurred and NOT the clock.  A dump
 snapshot corresponding to the initial minimum state used for event
 detection is written to the dump file at the beginning of each PRD
-run.
-</P>
-<HR>
-
-<P>If the <A HREF = "restart.html">restart</A> command is used, a single restart file
+run.</p>
+<hr class="docutils" />
+<p>If the <a class="reference internal" href="restart.html"><em>restart</em></a> command is used, a single restart file
 for all the partitions is generated, which allows a PRD run to be
-continued by a new input script in the usual manner.
-</P>
-<P>The restart file is generated at the end of the loop listed above.  If
+continued by a new input script in the usual manner.</p>
+<p>The restart file is generated at the end of the loop listed above.  If
 no correlated events are found, this means it contains a snapshot of
-the system at time T + <I>t_correlate</I>, where T is the time at which the
+the system at time T + <em>t_correlate</em>, where T is the time at which the
 uncorrelated event occurred.  If correlated events were found, then it
-contains a snapshot of the system at time T + <I>t_correlate</I>, where T
-is the time of the last correlated event.
-</P>
-<P>The restart frequency specified in the <A HREF = "restart.html">restart</A> command
+contains a snapshot of the system at time T + <em>t_correlate</em>, where T
+is the time of the last correlated event.</p>
+<p>The restart frequency specified in the <a class="reference internal" href="restart.html"><em>restart</em></a> command
 is interpreted differently when performing a PRD run.  It does not
 mean the timestep interval between restart files.  Instead it means an
 event interval for uncorrelated events.  Thus a frequency of 1 means
 write a restart file every time an uncorrelated event occurs.  A
 frequency of 10 means write a restart file every 10th uncorrelated
-event.
-</P>
-<P>When an input script reads a restart file from a previous PRD run, the
+event.</p>
+<p>When an input script reads a restart file from a previous PRD run, the
 new script can be run on a different number of replicas or processors.
-However, it is assumed that <I>t_correlate</I> in the new PRD command is
-the same as it was previously.  If not, the calculation of the "clock"
-value for the first event in the new run will be slightly off.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>This command can only be used if LAMMPS was built with the REPLICA
-package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
-for more info on packages.
-</P>
-<P><I>N</I> and <I>t_correlate</I> settings must be integer multiples of
-<I>t_event</I>.
-</P>
-<P>Runs restarted from restart file written during a PRD run will not
+However, it is assumed that <em>t_correlate</em> in the new PRD command is
+the same as it was previously.  If not, the calculation of the &#8220;clock&#8221;
+value for the first event in the new run will be slightly off.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command can only be used if LAMMPS was built with the REPLICA
+package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
+for more info on packages.</p>
+<p><em>N</em> and <em>t_correlate</em> settings must be integer multiples of
+<em>t_event</em>.</p>
+<p>Runs restarted from restart file written during a PRD run will not
 produce identical results due to changes in the random numbers used
-for dephasing.
-</P>
-<P>This command cannot be used when any fixes are defined that keep track
+for dephasing.</p>
+<p>This command cannot be used when any fixes are defined that keep track
 of elapsed time to perform time-dependent operations.  Examples
-include the "ave" fixes such as <A HREF = "fix_ave_spatial.html">fix
-ave/spatial</A>.  Also <A HREF = "fix_dt_reset.html">fix
-dt/reset</A> and <A HREF = "fix_deposit.html">fix deposit</A>.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_event_displace.html">compute event/displace</A>,
-<A HREF = "min_modify.html">min_modify</A>, <A HREF = "min_style.html">min_style</A>,
-<A HREF = "run_style.html">run_style</A>, <A HREF = "minimize.html">minimize</A>,
-<A HREF = "velocity.html">velocity</A>, <A HREF = "temper.html">temper</A>, <A HREF = "neb.html">neb</A>,
-<A HREF = "tad.html">tad</A>
-</P>
-<P><B>Default:</B> 
-</P>
-<P>The option defaults are min = 0.1 0.1 40 50, no temp setting, vel =
-geom gaussian, and time = step.
-</P>
-<HR>
+include the &#8220;ave&#8221; fixes such as <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>.  Also <a class="reference internal" href="fix_dt_reset.html"><em>fix dt/reset</em></a> and <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a>.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_event_displace.html"><em>compute event/displace</em></a>,
+<a class="reference internal" href="min_modify.html"><em>min_modify</em></a>, <a class="reference internal" href="min_style.html"><em>min_style</em></a>,
+<a class="reference internal" href="run_style.html"><em>run_style</em></a>, <a class="reference internal" href="minimize.html"><em>minimize</em></a>,
+<a class="reference internal" href="velocity.html"><em>velocity</em></a>, <a class="reference internal" href="temper.html"><em>temper</em></a>, <a class="reference internal" href="neb.html"><em>neb</em></a>,
+<a class="reference internal" href="tad.html"><em>tad</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are min = 0.1 0.1 40 50, no temp setting, vel =
+geom gaussian, and time = step.</p>
+<hr class="docutils" />
+<p id="voter"><strong>(Voter)</strong> Voter, Phys Rev B, 57, 13985 (1998).</p>
+<p id="voter2"><strong>(Voter2)</strong> Voter, Montalenti, Germann, Annual Review of Materials
+Research 32, 321 (2002).</p>
+</div>
+</div>
 
-<A NAME = "Voter"></A>
 
-<P><B>(Voter)</B> Voter, Phys Rev B, 57, 13985 (1998).
-</P>
-<A NAME = "Voter2"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Voter2)</B> Voter, Montalenti, Germann, Annual Review of Materials
-Research 32, 321 (2002).
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+
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\ No newline at end of file
diff --git a/doc/print.html b/doc/print.html
index e97b5e2188..12d4d825f5 100644
--- a/doc/print.html
+++ b/doc/print.html
@@ -1,86 +1,266 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+  <title>print command &mdash; LAMMPS 15 May 2015 version documentation</title>
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+        
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+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>print command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>print string keyword value 
-</PRE>
-<UL><LI>string = text string to print, which may contain variables 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>file</I> or <I>append</I> or <I>screen</I> 
-
-<PRE>  <I>file</I> value = filename
-  <I>append</I> value = filename
-  <I>screen</I> value = <I>yes</I> or <I>no</I> 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>print "Done with equilibration" file info.dat
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>print command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="print-command">
+<span id="index-0"></span><h1>print command<a class="headerlink" href="#print-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>print string keyword value
+</pre></div>
+</div>
+<ul class="simple">
+<li>string = text string to print, which may contain variables</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>file</em> or <em>append</em> or <em>screen</em></li>
+</ul>
+<pre class="literal-block">
+<em>file</em> value = filename
+  <em>append</em> value = filename
+  <em>screen</em> value = <em>yes</em> or <em>no</em>
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>print &quot;Done with equilibration&quot; file info.dat
 print Vol=$v append info.dat screen no
-print "The system volume is now $v" 
-print 'The system volume is now $v'
-print """
+print &quot;The system volume is now $v&quot;
+print &#39;The system volume is now $v&#39;
+print &quot;&quot;&quot;
 System volume = $v
 System temperature = $t
-""" 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Print a text string to the screen and logfile.  The text string must
+&quot;&quot;&quot;
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Print a text string to the screen and logfile.  The text string must
 be a single argument, so if it is one line but more than one word, it
 should be enclosed in single or double quotes.  To generate multiple
 lines of output, the string can be enclosed in triple quotes, as in
 the last example above.  If the text string contains variables, they
-will be evaluated and their current values printed.
-</P>
-<P>If the <I>file</I> or <I>append</I> keyword is used, a filename is specified to
-which the output will be written.  If <I>file</I> is used, then the
-filename is overwritten if it already exists.  If <I>append</I> is used,
+will be evaluated and their current values printed.</p>
+<p>If the <em>file</em> or <em>append</em> keyword is used, a filename is specified to
+which the output will be written.  If <em>file</em> is used, then the
+filename is overwritten if it already exists.  If <em>append</em> is used,
 then the filename is appended to if it already exists, or created if
-it does not exist.
-</P>
-<P>If the <I>screen</I> keyword is used, output to the screen and logfile can
-be turned on or off as desired.
-</P>
-<P>If you want the print command to be executed multiple times (with
+it does not exist.</p>
+<p>If the <em>screen</em> keyword is used, output to the screen and logfile can
+be turned on or off as desired.</p>
+<p>If you want the print command to be executed multiple times (with
 changing variable values), there are 3 options.  First, consider using
-the <A HREF = "fix_print.html">fix print</A> command, which will print a string
+the <a class="reference internal" href="fix_print.html"><em>fix print</em></a> command, which will print a string
 periodically during a simulation.  Second, the print command can be
-used as an argument to the <I>every</I> option of the <A HREF = "run.html">run</A>
+used as an argument to the <em>every</em> option of the <a class="reference internal" href="run.html"><em>run</em></a>
 command.  Third, the print command could appear in a section of the
-input script that is looped over (see the <A HREF = "jump.html">jump</A> and
-<A HREF = "next.html">next</A> commands).
-</P>
-<P>See the <A HREF = "variable.html">variable</A> command for a description of <I>equal</I>
+input script that is looped over (see the <a class="reference internal" href="jump.html"><em>jump</em></a> and
+<a class="reference internal" href="next.html"><em>next</em></a> commands).</p>
+<p>See the <a class="reference internal" href="variable.html"><em>variable</em></a> command for a description of <em>equal</em>
 style variables which are typically the most useful ones to use with
 the print command.  Equal-style variables can calculate formulas
 involving mathematical operations, atom properties, group properties,
 thermodynamic properties, global values calculated by a
-<A HREF = "compute.html">compute</A> or <A HREF = "fix.html">fix</A>, or references to other
-<A HREF = "variable.html">variables</A>.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_print.html">fix print</A>, <A HREF = "variable.html">variable</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are no file output and screen = yes.
-</P>
-</HTML>
+<a class="reference internal" href="compute.html"><em>compute</em></a> or <a class="reference internal" href="fix.html"><em>fix</em></a>, or references to other
+<a class="reference internal" href="variable.html"><em>variables</em></a>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_print.html"><em>fix print</em></a>, <a class="reference internal" href="variable.html"><em>variable</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are no file output and screen = yes.</p>
+</div>
+</div>
+
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diff --git a/doc/processors.html b/doc/processors.html
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+++ b/doc/processors.html
@@ -1,28 +1,144 @@
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-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>processors command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>processors Px Py Pz keyword args ... 
-</PRE>
-<UL><LI>Px,Py,Pz = # of processors in each dimension of 3d grid overlaying the simulation domain 
-
-<LI>zero or more keyword/arg pairs may be appended 
-
-<LI>keyword = <I>grid</I> or <I>map</I> or <I>part</I> or <I>file</I> 
-
-<PRE>  <I>grid</I> arg = gstyle params ...
-    gstyle = <I>onelevel</I> or <I>twolevel</I> or <I>numa</I> or <I>custom</I>
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>processors command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="processors-command">
+<span id="index-0"></span><h1>processors command<a class="headerlink" href="#processors-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>processors Px Py Pz keyword args ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>Px,Py,Pz = # of processors in each dimension of 3d grid overlaying the simulation domain</li>
+<li>zero or more keyword/arg pairs may be appended</li>
+<li>keyword = <em>grid</em> or <em>map</em> or <em>part</em> or <em>file</em></li>
+</ul>
+<pre class="literal-block">
+<em>grid</em> arg = gstyle params ...
+    gstyle = <em>onelevel</em> or <em>twolevel</em> or <em>numa</em> or <em>custom</em>
       onelevel params = none
       twolevel params = Nc Cx Cy Cz
         Nc = number of cores per node
@@ -30,322 +146,355 @@
       numa params = none
       custom params = infile
         infile = file containing grid layout
-  <I>map</I> arg = <I>cart</I> or <I>cart/reorder</I> or <I>xyz</I> or <I>xzy</I> or <I>yxz</I> or <I>yzx</I> or <I>zxy</I> or <I>zyx</I>
+  <em>map</em> arg = <em>cart</em> or <em>cart/reorder</em> or <em>xyz</em> or <em>xzy</em> or <em>yxz</em> or <em>yzx</em> or <em>zxy</em> or <em>zyx</em>
      cart = use MPI_Cart() methods to map processors to 3d grid with reorder = 0
      cart/reorder = use MPI_Cart() methods to map processors to 3d grid with reorder = 1
      xyz,xzy,yxz,yzx,zxy,zyx = map procesors to 3d grid in IJK ordering
-  <I>numa</I> arg = none
-  <I>part</I> args = Psend Precv cstyle
+  <em>numa</em> arg = none
+  <em>part</em> args = Psend Precv cstyle
     Psend = partition # (1 to Np) which will send its processor layout
     Precv = partition # (1 to Np) which will recv the processor layout
-    cstyle = <I>multiple</I>
-      <I>multiple</I> = Psend grid will be multiple of Precv grid in each dimension
-  <I>file</I> arg = outfile
-    outfile = name of file to write 3d grid of processors to 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>processors * * 5 
+    cstyle = <em>multiple</em>
+      <em>multiple</em> = Psend grid will be multiple of Precv grid in each dimension
+  <em>file</em> arg = outfile
+    outfile = name of file to write 3d grid of processors to
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>processors * * 5
 processors 2 4 4
 processors * * 8 map xyz
 processors * * * grid numa
 processors * * * grid twolevel 4 * * 1
 processors 4 8 16 grid custom myfile
-processors * * * part 1 2 multiple 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Specify how processors are mapped as a regular 3d grid to the global
+processors * * * part 1 2 multiple
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Specify how processors are mapped as a regular 3d grid to the global
 simulation box.  The mapping involves 2 steps.  First if there are P
 processors it means choosing a factorization P = Px by Py by Pz so
 that there are Px processors in the x dimension, and similarly for the
 y and z dimensions.  Second, the P processors are mapped to the
 regular 3d grid.  The arguments to this command control each of these
-2 steps.
-</P>
-<P>The Px, Py, Pz parameters affect the factorization.  Any of the 3
-parameters can be specified with an asterisk "*", which means LAMMPS
+2 steps.</p>
+<p>The Px, Py, Pz parameters affect the factorization.  Any of the 3
+parameters can be specified with an asterisk &#8220;*&#8221;, which means LAMMPS
 will choose the number of processors in that dimension of the grid.
 It will do this based on the size and shape of the global simulation
-box so as to minimize the surface-to-volume ratio of each processor's
-sub-domain.
-</P>
-<P>Choosing explicit values for Px or Py or Pz can be used to override
+box so as to minimize the surface-to-volume ratio of each processor&#8217;s
+sub-domain.</p>
+<p>Choosing explicit values for Px or Py or Pz can be used to override
 the default manner in which LAMMPS will create the regular 3d grid of
 processors, if it is known to be sub-optimal for a particular problem.
 E.g. a problem where the extent of atoms will change dramatically in a
-particular dimension over the course of the simulation.
-</P>
-<P>The product of Px, Py, Pz must equal P, the total # of processors
-LAMMPS is running on.  For a <A HREF = "dimension.html">2d simulation</A>, Pz must
-equal 1.
-</P>
-<P>Note that if you run on a prime number of processors P, then a grid
+particular dimension over the course of the simulation.</p>
+<p>The product of Px, Py, Pz must equal P, the total # of processors
+LAMMPS is running on.  For a <a class="reference internal" href="dimension.html"><em>2d simulation</em></a>, Pz must
+equal 1.</p>
+<p>Note that if you run on a prime number of processors P, then a grid
 such as 1 x P x 1 will be required, which may incur extra
-communication costs due to the high surface area of each processor's
-sub-domain.
-</P>
-<P>Also note that if multiple partitions are being used then P is the
-number of processors in this partition; see <A HREF = "Section_start.html#start_7">this
-section</A> for an explanation of the
+communication costs due to the high surface area of each processor&#8217;s
+sub-domain.</p>
+<p>Also note that if multiple partitions are being used then P is the
+number of processors in this partition; see <a class="reference internal" href="Section_start.html#start-7"><span>this section</span></a> for an explanation of the
 -partition command-line switch.  Also note that you can prefix the
-processors command with the <A HREF = "partition.html">partition</A> command to
-easily specify different Px,Py,Pz values for different partitions.
-</P>
-<P>You can use the <A HREF = "partition.html">partition</A> command to specify
-different processor grids for different partitions, e.g.
-</P>
-<PRE>partition yes 1 processors 4 4 4
-partition yes 2 processors 2 3 2 
-</PRE>
-<P>IMPORTANT NOTE: This command only affects the initial regular 3d grid
+processors command with the <a class="reference internal" href="partition.html"><em>partition</em></a> command to
+easily specify different Px,Py,Pz values for different partitions.</p>
+<p>You can use the <a class="reference internal" href="partition.html"><em>partition</em></a> command to specify
+different processor grids for different partitions, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>partition yes 1 processors 4 4 4
+partition yes 2 processors 2 3 2
+</pre></div>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">This command only affects the initial regular 3d grid
 created when the simulation box is first specified via a
-<A HREF = "create_box.html">create_box</A> or <A HREF = "read_data.html">read_data</A> or
-<A HREF = "read_restart.html">read_restart</A> command.  Or if the simulation box is
-re-created via the <A HREF = "replicate.html">replicate</A> command.  The same
+<a class="reference internal" href="create_box.html"><em>create_box</em></a> or <a class="reference internal" href="read_data.html"><em>read_data</em></a> or
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command.  Or if the simulation box is
+re-created via the <a class="reference internal" href="replicate.html"><em>replicate</em></a> command.  The same
 regular grid is initially created, regardless of which
-<A HREF = "comm_style.html">comm_style</A> command is in effect.
-</P>
-<P>If load-balancing is never invoked via the <A HREF = "balance.html">balance</A> or
-<A HREF = "fix_balance.html">fix balance</A> commands, then the initial regular grid
+<a class="reference internal" href="comm_style.html"><em>comm_style</em></a> command is in effect.</p>
+</div>
+<p>If load-balancing is never invoked via the <a class="reference internal" href="balance.html"><em>balance</em></a> or
+<a class="reference internal" href="fix_balance.html"><em>fix balance</em></a> commands, then the initial regular grid
 will persist for all simulations.  If balancing is performed, some of
 the methods invoked by those commands retain the logical toplogy of
 the initial 3d grid, and the mapping of processors to the grid
 specified by the processors command.  However the grid spacings in
 different dimensions may change, so that processors own sub-domains of
-different sizes.  If the <A HREF = "comm_style.html">comm_style tiled</A> command is
+different sizes.  If the <a class="reference internal" href="comm_style.html"><em>comm_style tiled</em></a> command is
 used, methods invoked by the balancing commands may discard the 3d
 grid of processors and tile the simulation domain with sub-domains of
 different sizes and shapes which no longer have a logical 3d
 connectivity.  If that occurs, all the information specified by the
-processors command is ignored.
-</P>
-<HR>
-
-<P>The <I>grid</I> keyword affects the factorization of P into Px,Py,Pz and it
+processors command is ignored.</p>
+<hr class="docutils" />
+<p>The <em>grid</em> keyword affects the factorization of P into Px,Py,Pz and it
 can also affect how the P processor IDs are mapped to the 3d grid of
-processors.
-</P>
-<P>The <I>onelevel</I> style creates a 3d grid that is compatible with the
+processors.</p>
+<p>The <em>onelevel</em> style creates a 3d grid that is compatible with the
 Px,Py,Pz settings, and which minimizes the surface-to-volume ratio of
-each processor's sub-domain, as described above.  The mapping of
-processors to the grid is determined by the <I>map</I> keyword setting.
-</P>
-<P>The <I>twolevel</I> style can be used on machines with multicore nodes to
+each processor&#8217;s sub-domain, as described above.  The mapping of
+processors to the grid is determined by the <em>map</em> keyword setting.</p>
+<p>The <em>twolevel</em> style can be used on machines with multicore nodes to
 minimize off-node communication.  It insures that contiguous
 sub-sections of the 3d grid are assigned to all the cores of a node.
-For example if <I>Nc</I> is 4, then 2x2x1 or 2x1x2 or 1x2x2 sub-sections of
+For example if <em>Nc</em> is 4, then 2x2x1 or 2x1x2 or 1x2x2 sub-sections of
 the 3d grid will correspond to the cores of each node.  This affects
-both the factorization and mapping steps.
-</P>
-<P>The <I>Cx</I>, <I>Cy</I>, <I>Cz</I> settings are similar to the <I>Px</I>, <I>Py</I>, <I>Pz</I>
-settings, only their product should equal <I>Nc</I>.  Any of the 3
-parameters can be specified with an asterisk "*", which means LAMMPS
-will choose the number of cores in that dimension of the node's
+both the factorization and mapping steps.</p>
+<p>The <em>Cx</em>, <em>Cy</em>, <em>Cz</em> settings are similar to the <em>Px</em>, <em>Py</em>, <em>Pz</em>
+settings, only their product should equal <em>Nc</em>.  Any of the 3
+parameters can be specified with an asterisk &#8220;*&#8221;, which means LAMMPS
+will choose the number of cores in that dimension of the node&#8217;s
 sub-grid.  As with Px,Py,Pz, it will do this based on the size and
 shape of the global simulation box so as to minimize the
-surface-to-volume ratio of each processor's sub-domain.
-</P>
-<P>IMPORTANT NOTE: For the <I>twolevel</I> style to work correctly, it
+surface-to-volume ratio of each processor&#8217;s sub-domain.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">For the <em>twolevel</em> style to work correctly, it
 assumes the MPI ranks of processors LAMMPS is running on are ordered
 by core and then by node.  E.g. if you are running on 2 quad-core
 nodes, for a total of 8 processors, then it assumes processors 0,1,2,3
 are on node 1, and processors 4,5,6,7 are on node 2.  This is the
 default rank ordering for most MPI implementations, but some MPIs
 provide options for this ordering, e.g. via environment variable
-settings.
-</P>
-<P>The <I>numa</I> style operates similar to the <I>twolevel</I> keyword except
+settings.</p>
+</div>
+<p>The <em>numa</em> style operates similar to the <em>twolevel</em> keyword except
 that it auto-detects which cores are running on which nodes.
 Currently, it does this in only 2 levels, but it may be extended in
 the future to account for socket topology and other non-uniform memory
 access (NUMA) costs.  It also uses a different algorithm than the
-<I>twolevel</I> keyword for doing the two-level factorization of the
+<em>twolevel</em> keyword for doing the two-level factorization of the
 simulation box into a 3d processor grid to minimize off-node
 communication, and it does its own MPI-based mapping of nodes and
 cores to the regular 3d grid.  Thus it may produce a different layout
-of the processors than the <I>twolevel</I> options.
-</P>
-<P>The <I>numa</I> style will give an error if the number of MPI processes is
+of the processors than the <em>twolevel</em> options.</p>
+<p>The <em>numa</em> style will give an error if the number of MPI processes is
 not divisible by the number of cores used per node, or any of the Px
-or Py of Pz values is greater than 1.
-</P>
-<P>IMPORTANT NOTE: Unlike the <I>twolevel</I> style, the <I>numa</I> style does not
+or Py of Pz values is greater than 1.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Unlike the <em>twolevel</em> style, the <em>numa</em> style does not
 require any particular ordering of MPI ranks i norder to work
 correctly.  This is because it auto-detects which processes are
-running on which nodes.
-</P>
-<P>The <I>custom</I> style uses the file <I>infile</I> to define both the 3d
-factorization and the mapping of processors to the grid.
-</P>
-<P>The file should have the following format.  Any number of initial
-blank or comment lines (starting with a "#" character) can be present.
+running on which nodes.</p>
+</div>
+<p>The <em>custom</em> style uses the file <em>infile</em> to define both the 3d
+factorization and the mapping of processors to the grid.</p>
+<p>The file should have the following format.  Any number of initial
+blank or comment lines (starting with a &#8220;#&#8221; character) can be present.
 The first non-blank, non-comment line should have
-3 values:
-</P>
-<PRE>Px Py Py 
-</PRE>
-<P>These must be compatible with the total number of processors
-and the Px, Py, Pz settings of the processors commmand.
-</P>
-<P>This line should be immediately followed by
-P = Px*Py*Pz lines of the form:
-</P>
-<PRE>ID I J K 
-</PRE>
-<P>where ID is a processor ID (from 0 to P-1) and I,J,K are the
+3 values:</p>
+<div class="highlight-python"><div class="highlight"><pre>Px Py Py
+</pre></div>
+</div>
+<p>These must be compatible with the total number of processors
+and the Px, Py, Pz settings of the processors commmand.</p>
+<p>This line should be immediately followed by
+P = Px*Py*Pz lines of the form:</p>
+<div class="highlight-python"><div class="highlight"><pre>ID I J K
+</pre></div>
+</div>
+<p>where ID is a processor ID (from 0 to P-1) and I,J,K are the
 processors location in the 3d grid.  I must be a number from 1 to Px
 (inclusive) and similarly for J and K.  The P lines can be listed in
-any order, but no processor ID should appear more than once.
-</P>
-<HR>
-
-<P>The <I>map</I> keyword affects how the P processor IDs (from 0 to P-1) are
+any order, but no processor ID should appear more than once.</p>
+<hr class="docutils" />
+<p>The <em>map</em> keyword affects how the P processor IDs (from 0 to P-1) are
 mapped to the 3d grid of processors.  It is only used by the
-<I>onelevel</I> and <I>twolevel</I> grid settings.  
-</P>
-<P>The <I>cart</I> style uses the family of MPI Cartesian functions to perform
+<em>onelevel</em> and <em>twolevel</em> grid settings.</p>
+<p>The <em>cart</em> style uses the family of MPI Cartesian functions to perform
 the mapping, namely MPI_Cart_create(), MPI_Cart_get(),
 MPI_Cart_shift(), and MPI_Cart_rank().  It invokes the
 MPI_Cart_create() function with its reorder flag = 0, so that MPI is
-not free to reorder the processors.
-</P>
-<P>The <I>cart/reorder</I> style does the same thing as the <I>cart</I> style
+not free to reorder the processors.</p>
+<p>The <em>cart/reorder</em> style does the same thing as the <em>cart</em> style
 except it sets the reorder flag to 1, so that MPI can reorder
-processors if it desires.
-</P>
-<P>The <I>xyz</I>, <I>xzy</I>, <I>yxz</I>, <I>yzx</I>, <I>zxy</I>, and <I>zyx</I> styles are all
+processors if it desires.</p>
+<p>The <em>xyz</em>, <em>xzy</em>, <em>yxz</em>, <em>yzx</em>, <em>zxy</em>, and <em>zyx</em> styles are all
 similar.  If the style is IJK, then it maps the P processors to the
 grid so that the processor ID in the I direction varies fastest, the
 processor ID in the J direction varies next fastest, and the processor
 ID in the K direction varies slowest.  For example, if you select
-style <I>xyz</I> and you have a 2x2x2 grid of 8 processors, the assignments
-of the 8 octants of the simulation domain will be:
-</P>
-<PRE>proc 0 = lo x, lo y, lo z octant
+style <em>xyz</em> and you have a 2x2x2 grid of 8 processors, the assignments
+of the 8 octants of the simulation domain will be:</p>
+<div class="highlight-python"><div class="highlight"><pre>proc 0 = lo x, lo y, lo z octant
 proc 1 = hi x, lo y, lo z octant
 proc 2 = lo x, hi y, lo z octant
 proc 3 = hi x, hi y, lo z octant
 proc 4 = lo x, lo y, hi z octant
 proc 5 = hi x, lo y, hi z octant
 proc 6 = lo x, hi y, hi z octant
-proc 7 = hi x, hi y, hi z octant 
-</PRE>
-<P>Note that, in principle, an MPI implementation on a particular machine
-should be aware of both the machine's network topology and the
+proc 7 = hi x, hi y, hi z octant
+</pre></div>
+</div>
+<p>Note that, in principle, an MPI implementation on a particular machine
+should be aware of both the machine&#8217;s network topology and the
 specific subset of processors and nodes that were assigned to your
 simulation.  Thus its MPI_Cart calls can optimize the assignment of
 MPI processes to the 3d grid to minimize communication costs.  In
 practice, however, few if any MPI implementations actually do this.
-So it is likely that the <I>cart</I> and <I>cart/reorder</I> styles simply give
-the same result as one of the IJK styles.
-</P>
-<P>Also note, that for the <I>twolevel</I> grid style, the <I>map</I> setting is
+So it is likely that the <em>cart</em> and <em>cart/reorder</em> styles simply give
+the same result as one of the IJK styles.</p>
+<p>Also note, that for the <em>twolevel</em> grid style, the <em>map</em> setting is
 used to first map the nodes to the 3d grid, then again to the cores
-within each node.  For the latter step, the <I>cart</I> and <I>cart/reorder</I>
-styles are not supported, so an <I>xyz</I> style is used in their place.
-</P>
-<HR>
-
-<P>The <I>part</I> keyword affects the factorization of P into Px,Py,Pz.
-</P>
-<P>It can be useful when running in multi-partition mode, e.g. with the
-<A HREF = "run_style.html">run_style verlet/split</A> command.  It specifies a
-dependency bewteen a sending partition <I>Psend</I> and a receiving
-partition <I>Precv</I> which is enforced when each is setting up their own
-mapping of their processors to the simulation box.  Each of <I>Psend</I>
-and <I>Precv</I> must be integers from 1 to Np, where Np is the number of
-partitions you have defined via the <A HREF = "Section_start.html#start_7">-partition command-line
-switch</A>.
-</P>
-<P>A "dependency" means that the sending partition will create its
+within each node.  For the latter step, the <em>cart</em> and <em>cart/reorder</em>
+styles are not supported, so an <em>xyz</em> style is used in their place.</p>
+<hr class="docutils" />
+<p>The <em>part</em> keyword affects the factorization of P into Px,Py,Pz.</p>
+<p>It can be useful when running in multi-partition mode, e.g. with the
+<a class="reference internal" href="run_style.html"><em>run_style verlet/split</em></a> command.  It specifies a
+dependency bewteen a sending partition <em>Psend</em> and a receiving
+partition <em>Precv</em> which is enforced when each is setting up their own
+mapping of their processors to the simulation box.  Each of <em>Psend</em>
+and <em>Precv</em> must be integers from 1 to Np, where Np is the number of
+partitions you have defined via the <a class="reference internal" href="Section_start.html#start-7"><span>-partition command-line switch</span></a>.</p>
+<p>A &#8220;dependency&#8221; means that the sending partition will create its
 regular 3d grid as Px by Py by Pz and after it has done this, it will
 send the Px,Py,Pz values to the receiving partition.  The receiving
 partition will wait to receive these values before creating its own
-regular 3d grid and will use the sender's Px,Py,Pz values as a
+regular 3d grid and will use the sender&#8217;s Px,Py,Pz values as a
 constraint.  The nature of the constraint is determined by the
-<I>cstyle</I> argument.
-</P>
-<P>For a <I>cstyle</I> of <I>multiple</I>, each dimension of the sender's processor
+<em>cstyle</em> argument.</p>
+<p>For a <em>cstyle</em> of <em>multiple</em>, each dimension of the sender&#8217;s processor
 grid is required to be an integer multiple of the corresponding
-dimension in the receiver's processor grid.  This is a requirement of
-the <A HREF = "run_style.html">run_style verlet/split</A> command.
-</P>
-<P>For example, assume the sending partition creates a 4x6x10 grid = 240
+dimension in the receiver&#8217;s processor grid.  This is a requirement of
+the <a class="reference internal" href="run_style.html"><em>run_style verlet/split</em></a> command.</p>
+<p>For example, assume the sending partition creates a 4x6x10 grid = 240
 processor grid.  If the receiving partition is running on 80
 processors, it could create a 4x2x10 grid, but it will not create a
 2x4x10 grid, since in the y-dimension, 6 is not an integer multiple of
-4.
-</P>
-<P>IMPORTANT NOTE: If you use the <A HREF = "partition.html">partition</A> command to
-invoke different "processsors" commands on different partitions, and
-you also use the <I>part</I> keyword, then you must insure that both the
-sending and receiving partitions invoke the "processors" command that
-connects the 2 partitions via the <I>part</I> keyword.  LAMMPS cannot
+4.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you use the <a class="reference internal" href="partition.html"><em>partition</em></a> command to
+invoke different &#8220;processsors&#8221; commands on different partitions, and
+you also use the <em>part</em> keyword, then you must insure that both the
+sending and receiving partitions invoke the &#8220;processors&#8221; command that
+connects the 2 partitions via the <em>part</em> keyword.  LAMMPS cannot
 easily check for this, but your simulation will likely hang in its
-setup phase if this error has been made.
-</P>
-<HR>
-
-<P>The <I>file</I> keyword writes the mapping of the factorization of P
+setup phase if this error has been made.</p>
+</div>
+<hr class="docutils" />
+<p>The <em>file</em> keyword writes the mapping of the factorization of P
 processors and their mapping to the 3d grid to the specified file
-<I>outfile</I>.  This is useful to check that you assigned physical
+<em>outfile</em>.  This is useful to check that you assigned physical
 processors in the manner you desired, which can be tricky to figure
 out, especially when running on multiple partitions or on, a multicore
 machine or when the processor ranks were reordered by use of the
-<A HREF = "Section_start.html#start_7">-reorder command-line switch</A> or due to
-use of MPI-specific launch options such as a config file.
-</P>
-<P>If you have multiple partitions you should insure that each one writes
-to a different file, e.g. using a <A HREF = "variable.html">world-style variable</A>
+<a class="reference internal" href="Section_start.html#start-7"><span>-reorder command-line switch</span></a> or due to
+use of MPI-specific launch options such as a config file.</p>
+<p>If you have multiple partitions you should insure that each one writes
+to a different file, e.g. using a <a class="reference internal" href="variable.html"><em>world-style variable</em></a>
 for the filename.  The file has a self-explanatory header, followed by
-one-line per processor in this format:
-</P>
-<P>world-ID universe-ID original-ID: I J K: name
-</P>
-<P>The IDs are the processor's rank in this simulation (the world), the
+one-line per processor in this format:</p>
+<p>world-ID universe-ID original-ID: I J K: name</p>
+<p>The IDs are the processor&#8217;s rank in this simulation (the world), the
 universe (of multiple simulations), and the original MPI communicator
 used to instantiate LAMMPS, respectively.  The world and universe IDs
 will only be different if you are running on more than one partition;
-see the <A HREF = "Section_start.html#start_7">-partition command-line switch</A>.
+see the <a class="reference internal" href="Section_start.html#start-7"><span>-partition command-line switch</span></a>.
 The universe and original IDs will only be different if you used the
-<A HREF = "Section_start.html#start_7">-reorder command-line switch</A> to reorder
+<a class="reference internal" href="Section_start.html#start-7"><span>-reorder command-line switch</span></a> to reorder
 the processors differently than their rank in the original
-communicator LAMMPS was instantiated with.
-</P>
-<P>I,J,K are the indices of the processor in the regular 3d grid, each
+communicator LAMMPS was instantiated with.</p>
+<p>I,J,K are the indices of the processor in the regular 3d grid, each
 from 1 to Nd, where Nd is the number of processors in that dimension
-of the grid.
-</P>
-<P>The <I>name</I> is what is returned by a call to MPI_Get_processor_name()
+of the grid.</p>
+<p>The <em>name</em> is what is returned by a call to MPI_Get_processor_name()
 and should represent an identifier relevant to the physical processors
 in your machine.  Note that depending on the MPI implementation,
-multiple cores can have the same <I>name</I>.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>This command cannot be used after the simulation box is defined by a
-<A HREF = "read_data.html">read_data</A> or <A HREF = "create_box.html">create_box</A> command.
+multiple cores can have the same <em>name</em>.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command cannot be used after the simulation box is defined by a
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="create_box.html"><em>create_box</em></a> command.
 It can be used before a restart file is read to change the 3d
-processor grid from what is specified in the restart file.
-</P>
-<P>The <I>grid numa</I> keyword only currently works with the <I>map cart</I>
-option.
-</P>
-<P>The <I>part</I> keyword (for the receiving partition) only works with the
-<I>grid onelevel</I> or <I>grid twolevel</I> options.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "partition.html">partition</A>, <A HREF = "Section_start.html#start_7">-reorder command-line switch</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are Px Py Pz = * * *, grid = onelevel, and map =
-cart.
-</P>
-</HTML>
+processor grid from what is specified in the restart file.</p>
+<p>The <em>grid numa</em> keyword only currently works with the <em>map cart</em>
+option.</p>
+<p>The <em>part</em> keyword (for the receiving partition) only works with the
+<em>grid onelevel</em> or <em>grid twolevel</em> options.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="partition.html"><em>partition</em></a>, <a class="reference internal" href="Section_start.html#start-7"><span>-reorder command-line switch</span></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are Px Py Pz = * * <a href="#id1"><span class="problematic" id="id2">*</span></a>, grid = onelevel, and map =
+cart.</p>
+</div>
+</div>
+
+
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@@ -1,130 +1,247 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>python command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>python func keyword args ... 
-</PRE>
-<UL><LI>func = name of Python function 
-
-<LI>one or more keyword/args pairs must be appended 
-
-<PRE>keyword = <I>invoke</I> or <I>input</I> or <I>return</I> or <I>format</I> or <I>file</I> or <I>here</I> or <I>exists</I>
-  <I>invoke</I> arg = none = invoke the previously defined Python function
-  <I>input</I> args = N i1 i2 ... iN
+      
+      <div class="wy-nav-content">
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+           <div itemprop="articleBody">
+            
+  <div class="section" id="python-command">
+<span id="index-0"></span><h1>python command<a class="headerlink" href="#python-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>python func keyword args ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>func = name of Python function</li>
+<li>one or more keyword/args pairs must be appended</li>
+</ul>
+<pre class="literal-block">
+keyword = <em>invoke</em> or <em>input</em> or <em>return</em> or <em>format</em> or <em>file</em> or <em>here</em> or <em>exists</em>
+  <em>invoke</em> arg = none = invoke the previously defined Python function
+  <em>input</em> args = N i1 i2 ... iN
     N = # of inputs to function
     i1,...,iN = value, SELF, or LAMMPS variable name
       value = integer number, floating point number, or string
       SELF = reference to LAMMPS itself which can be accessed by Python function
       variable = v_name, where name = name of LAMMPS variable, e.g. v_abc
-  <I>return</I> arg = varReturn
+  <em>return</em> arg = varReturn
     varReturn = v_name  = LAMMPS variable name which return value of function will be assigned to
-  <I>format</I> arg = fstring with M characters 
+  <em>format</em> arg = fstring with M characters
     M = N if no return value, where N = # of inputs
     M = N+1 if there is a return value
     fstring = each character (i,f,s,p) corresponds in order to an input or return value
     'i' = integer, 'f' = floating point, 's' = string, 'p' = SELF
-  <I>file</I> arg = filename
+  <em>file</em> arg = filename
     filename = file of Python code, which defines func
-  <I>here</I> arg = inline
+  <em>here</em> arg = inline
     inline = one or more lines of Python code which defines func
              must be a single argument, typically enclosed between triple quotes
-  <I>exists</I> arg = none = Python code has been loaded by previous python command 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>python pForce input 2 v_x 20.0 return v_f format fff file force.py
-python pForce invoke 
-</PRE>
-<PRE>python factorial input 1 myN return v_fac format ii here """
+  <em>exists</em> arg = none = Python code has been loaded by previous python command
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>python pForce input 2 v_x 20.0 return v_f format fff file force.py
+python pForce invoke
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>python factorial input 1 myN return v_fac format ii here &quot;&quot;&quot;
 def factorial(n):
   if n == 1: return n
   return n * factorial(n-1)
- """ 
-</PRE>
-<PRE>python loop input 1 SELF return v_value format -f here """
+ &quot;&quot;&quot;
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>python loop input 1 SELF return v_value format -f here &quot;&quot;&quot;
 def loop(lmpptr,N,cut0):
   from lammps import lammps
-  lmp = lammps(ptr=lmpptr) 
-</PRE>
-<PRE>  # loop N times, increasing cutoff each time 
-</PRE>
-<PRE>  for i in range(N):
+  lmp = lammps(ptr=lmpptr)
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre><span class="c"># loop N times, increasing cutoff each time</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>for i in range(N):
     cut = cut0 + i*0.1
-    lmp.set_variable("cut",cut)               # set a variable in LAMMPS
-    lmp.command("pair_style lj/cut $<I>cut</I>")   # LAMMPS commands
-    lmp.command("pair_coeff * * 1.0 1.0")
-    lmp.command("run 100")
- """ 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>IMPORTANT NOTE: It is not currently possible to use the
-<A HREF = "python.html">python</A> command described in this section with Python 3,
+    lmp.set_variable(&quot;cut&quot;,cut)               # set a variable in LAMMPS
+    lmp.command(&quot;pair_style lj/cut $*cut*&quot;)   # LAMMPS commands
+    lmp.command(&quot;pair_coeff * * 1.0 1.0&quot;)
+    lmp.command(&quot;run 100&quot;)
+ &quot;&quot;&quot;
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">It is not currently possible to use the
+<a class="reference internal" href=""><em>python</em></a> command described in this section with Python 3,
 only with Python 2.  The C API changed from Python 2 to 3 and the
-LAMMPS code is not compatible with both.
-</P>
-<P>Define a Python function or execute a previously defined function.
+LAMMPS code is not compatible with both.</p>
+</div>
+<p>Define a Python function or execute a previously defined function.
 Arguments, including LAMMPS variables, can be passed to the function
 from the LAMMPS input script and a value returned by the Python
 function to a LAMMPS variable.  The Python code for the function can
 be included directly in the input script or in a separate Python file.
-The function can be standard Python code or it can make "callbacks" to
+The function can be standard Python code or it can make &#8220;callbacks&#8221; to
 LAMMPS through its library interface to query or set internal values
 within LAMMPS.  This is a powerful mechanism for performing complex
 operations in a LAMMPS input script that are not possible with the
 simple input script and variable syntax which LAMMPS defines.  Thus
-your input script can operate more like a true programming language.
-</P>
-<P>Use of this command requires building LAMMPS with the PYTHON package
+your input script can operate more like a true programming language.</p>
+<p>Use of this command requires building LAMMPS with the PYTHON package
 which links to the Python library so that the Python interpreter is
-embedded in LAMMPS.  More details about this process are given below.
-</P>
-<P>There are two ways to invoke a Python function once it has been
-defined.  One is using the <I>invoke</I> keyword.  The other is to assign
-the function to a <A HREF = "variable.html">python-style variable</A> defined in
+embedded in LAMMPS.  More details about this process are given below.</p>
+<p>There are two ways to invoke a Python function once it has been
+defined.  One is using the <em>invoke</em> keyword.  The other is to assign
+the function to a <a class="reference internal" href="variable.html"><em>python-style variable</em></a> defined in
 your input script.  Whenever the variable is evaluated, it will
 execute the Python function to assign a value to the variable.  Note
 that variables can be evaluated in many different ways within LAMMPS.
 They can be substituted for directly in an input script.  Or they can
 be passed to various commands as arguments, so that the variable is
-evaluated during a simulation run.
-</P>
-<P>A broader overview of how Python can be used with LAMMPS is
-given in <A HREF = "Section_python.html">Section python</A>.  There is an
+evaluated during a simulation run.</p>
+<p>A broader overview of how Python can be used with LAMMPS is
+given in <a class="reference internal" href="Section_python.html"><em>Section python</em></a>.  There is an
 examples/python directory which illustrates use of the python
-command.
-</P>
-<HR>
-
-<P>The <I>func</I> setting specifies the name of the Python function.  The
-code for the function is defined using the <I>file</I> or <I>here</I> keywords
-as explained below.
-</P>
-<P>If the <I>invoke</I> keyword is used, no other keywords can be used, and a
+command.</p>
+<hr class="docutils" />
+<p>The <em>func</em> setting specifies the name of the Python function.  The
+code for the function is defined using the <em>file</em> or <em>here</em> keywords
+as explained below.</p>
+<p>If the <em>invoke</em> keyword is used, no other keywords can be used, and a
 previous python command must have defined the Python function
 referenced by this command.  This invokes the Python function with the
 previously defined arguments and return value processed as explained
 below.  You can invoke the function as many times as you wish in your
-input script.
-</P>
-<P>The <I>input</I> keyword defines how many arguments <I>N</I> the Python function
-expects.  If it takes no arguments, then the <I>input</I> keyword should
+input script.</p>
+<p>The <em>input</em> keyword defines how many arguments <em>N</em> the Python function
+expects.  If it takes no arguments, then the <em>input</em> keyword should
 not be used.  Each argument can be specified directly as a value,
 e.g. 6 or 3.14159 or abc (a string of characters).  The type of each
-argument is specified by the <I>format</I> keyword as explained below, so
+argument is specified by the <em>format</em> keyword as explained below, so
 that Python will know how to interpret the value.  If the word SELF is
 used for an argument it has a special meaning.  A pointer is passed to
 the Python function which it converts into a reference to LAMMPS
@@ -132,254 +249,235 @@ itself.  This enables the function to call back to LAMMPS through its
 library interface as explained below.  This allows the Python function
 to query or set values internal to LAMMPS which can affect the
 subsequent execution of the input script.  A LAMMPS variable can also
-be used as an argument, specified as v_name, where "name" is the name
+be used as an argument, specified as v_name, where &#8220;name&#8221; is the name
 of the variable.  Any style of LAMMPS variable can be used, as defined
-by the <A HREF = "variable.html">variable</A> command.  Each time the Python
+by the <a class="reference internal" href="variable.html"><em>variable</em></a> command.  Each time the Python
 function is invoked, the LAMMPS variable is evaluated and its value is
-passed to the Python function.
-</P>
-<P>The <I>return</I> keyword is only needed if the Python function returns a
-value.  The specified <I>varReturn</I> must be of the form v_name, where
-"name" is the name of a python-style LAMMPS variable, defined by the
-<A HREF = "variable.html">variable</A> command.  The Python function can return a
-numeric or string value, as specified by the <I>format</I> keyword.
-</P>
-<P>As explained on the <A HREF = "variable.html">variable</A> doc page, the definition
+passed to the Python function.</p>
+<p>The <em>return</em> keyword is only needed if the Python function returns a
+value.  The specified <em>varReturn</em> must be of the form v_name, where
+&#8220;name&#8221; is the name of a python-style LAMMPS variable, defined by the
+<a class="reference internal" href="variable.html"><em>variable</em></a> command.  The Python function can return a
+numeric or string value, as specified by the <em>format</em> keyword.</p>
+<p>As explained on the <a class="reference internal" href="variable.html"><em>variable</em></a> doc page, the definition
 of a python-style variable associates a Python function name with the
-variable.  This must match the <I>func</I> setting for this command.  For
-exampe these two commands would be self-consistent:
-</P>
-<PRE>variable foo python myMultiply
-python myMultiply return v_foo format f file funcs.py 
-</PRE>
-<P>The two commands can appear in either order in the input script so
+variable.  This must match the <em>func</em> setting for this command.  For
+exampe these two commands would be self-consistent:</p>
+<div class="highlight-python"><div class="highlight"><pre>variable foo python myMultiply
+python myMultiply return v_foo format f file funcs.py
+</pre></div>
+</div>
+<p>The two commands can appear in either order in the input script so
 long as both are specified before the Python function is invoked for
-the first time.
-</P>
-<P>The <I>format</I> keyword must be used if the <I>input</I> or <I>return</I> keyword
-is used.  It defines an <I>fstring</I> with M characters, where M = sum of
+the first time.</p>
+<p>The <em>format</em> keyword must be used if the <em>input</em> or <em>return</em> keyword
+is used.  It defines an <em>fstring</em> with M characters, where M = sum of
 number of inputs and outputs.  The order of characters corresponds to
 the N inputs, followed by the return value (if it exists).  Each
-character must be one of the following: "i" for integer, "f" for
-floating point, "s" for string, or "p" for SELF.  Each character
+character must be one of the following: &#8220;i&#8221; for integer, &#8220;f&#8221; for
+floating point, &#8220;s&#8221; for string, or &#8220;p&#8221; for SELF.  Each character
 defines the type of the corresponding input or output value of the
 Python function and affects the type conversion that is performed
 internally as data is passed back and forth between LAMMPS and Python.
-Note that it is permissible to use a <A HREF = "variable.html">python-style
-variable</A> in a LAMMPS command that allows for an
+Note that it is permissible to use a <a class="reference internal" href="variable.html"><em>python-style variable</em></a> in a LAMMPS command that allows for an
 equal-style variable as an argument, but only if the output of the
-Python function is flagged as a numeric value ("i" or "f") via the
-<I>format</I> keyword.
-</P>
-<P>Either the <I>file</I>, <I>here</I>, or <I>exists</I> keyword must be used, but only
+Python function is flagged as a numeric value (&#8220;i&#8221; or &#8220;f&#8221;) via the
+<em>format</em> keyword.</p>
+<p>Either the <em>file</em>, <em>here</em>, or <em>exists</em> keyword must be used, but only
 one of them.  These keywords specify what Python code to load into the
-Python interpreter.  The <I>file</I> keyword gives the name of a file,
-which should end with a ".py" suffix, which contains Python code.  The
-code will be immediately loaded into and run in the "main" module of
+Python interpreter.  The <em>file</em> keyword gives the name of a file,
+which should end with a &#8221;.py&#8221; suffix, which contains Python code.  The
+code will be immediately loaded into and run in the &#8220;main&#8221; module of
 the Python interpreter.  Note that Python code which contains a
-function definition does not "execute" the function when it is run; it
-simply defines the function so that it can be invoked later.
-</P>
-<P>The <I>here</I> keyword does the same thing, except that the Python code
-follows as a single argument to the <I>here</I> keyword.  This can be done
+function definition does not &#8220;execute&#8221; the function when it is run; it
+simply defines the function so that it can be invoked later.</p>
+<p>The <em>here</em> keyword does the same thing, except that the Python code
+follows as a single argument to the <em>here</em> keyword.  This can be done
 using triple quotes as delimiters, as in the examples above.  This
 allows Python code to be listed verbatim in your input script, with
 proper indentation, blank lines, and comments, as desired.  See
-<A HREF = "Section_commands.html#cmd_2">Section 3.2</A>, for an explanation of how
-triple quotes can be used as part of input script syntax.
-</P>
-<P>The <I>exists</I> keyword takes no argument.  It means that Python code
-containing the required Python function defined by the <I>func</I> setting,
-is assumed to have been previously loaded by another python command.
-</P>
-<P>Note that the Python code that is loaded and run must contain a
-function with the specified <I>func</I> name.  To operate properly when
-later invoked, the the function code must match the <I>input</I> and
-<I>return</I> and <I>format</I> keywords specified by the python command.
-Otherwise Python will generate an error.
-</P>
-<HR>
-
-<P>This section describes how Python code can be written to work with
-LAMMPS.
-</P>
-<P>Whether you load Python code from a file or directly from your input
-script, via the <I>file</I> and <I>here</I> keywords, the code can be identical.
+<a class="reference internal" href="Section_commands.html#cmd-2"><span>Section 3.2</span></a>, for an explanation of how
+triple quotes can be used as part of input script syntax.</p>
+<p>The <em>exists</em> keyword takes no argument.  It means that Python code
+containing the required Python function defined by the <em>func</em> setting,
+is assumed to have been previously loaded by another python command.</p>
+<p>Note that the Python code that is loaded and run must contain a
+function with the specified <em>func</em> name.  To operate properly when
+later invoked, the the function code must match the <em>input</em> and
+<em>return</em> and <em>format</em> keywords specified by the python command.
+Otherwise Python will generate an error.</p>
+<hr class="docutils" />
+<p>This section describes how Python code can be written to work with
+LAMMPS.</p>
+<p>Whether you load Python code from a file or directly from your input
+script, via the <em>file</em> and <em>here</em> keywords, the code can be identical.
 It must be indented properly as Python requires.  It can contain
 comments or blank lines.  If the code is in your input script, it
 cannot however contain triple-quoted Python strings, since that will
 conflict with the triple-quote parsing that the LAMMPS input script
-performs.
-</P>
-<P>All the Python code you specify via one or more python commands is
-loaded into the Python "main" module, i.e. __main__.  The code can
+performs.</p>
+<p>All the Python code you specify via one or more python commands is
+loaded into the Python &#8220;main&#8221; module, i.e. __main__.  The code can
 define global variables or statements that are outside of function
 definitions.  It can contain multiple functions, only one of which
-matches the <I>func</I> setting in the python command.  This means you can
-use the <I>file</I> keyword once to load several functions, and the
-<I>exists</I> keyword thereafter in subsequent python commands to access
-the other functions previously loaded.
-</P>
-<P>A Python function you define (or more generally, the code you load)
+matches the <em>func</em> setting in the python command.  This means you can
+use the <em>file</em> keyword once to load several functions, and the
+<em>exists</em> keyword thereafter in subsequent python commands to access
+the other functions previously loaded.</p>
+<p>A Python function you define (or more generally, the code you load)
 can import other Python modules or classes, it can make calls to other
 system functions or functions you define, and it can access or modify
-global variables (in the "main" module) which will persist between
+global variables (in the &#8220;main&#8221; module) which will persist between
 successive function calls.  The latter can be useful, for example, to
 prevent a function from being invoke multiple times per timestep by
 different commands in a LAMMPS input script that access the returned
 python-style variable associated with the function.  For example,
 consider this function loaded with two global variables defined
-outside the function:
-</P>
-<PRE>nsteplast = -1
-nvaluelast = 0 
-</PRE>
-<PRE>def expensive(nstep):
-  global nsteplast,nvaluelast
-  if nstep == nsteplast: return nvaluelast
-  nsteplast = nstep  
-  # perform complicated calculation
-  nvalue = ...
-  nvaluelast = nvalue
-  return nvalue 
-</PRE>
-<P>Nsteplast stores the previous timestep the function was invoked
+outside the function:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">nsteplast</span> <span class="o">=</span> <span class="o">-</span><span class="mi">1</span>
+<span class="n">nvaluelast</span> <span class="o">=</span> <span class="mi">0</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre><span class="k">def</span> <span class="nf">expensive</span><span class="p">(</span><span class="n">nstep</span><span class="p">):</span>
+  <span class="k">global</span> <span class="n">nsteplast</span><span class="p">,</span><span class="n">nvaluelast</span>
+  <span class="k">if</span> <span class="n">nstep</span> <span class="o">==</span> <span class="n">nsteplast</span><span class="p">:</span> <span class="k">return</span> <span class="n">nvaluelast</span>
+  <span class="n">nsteplast</span> <span class="o">=</span> <span class="n">nstep</span>
+  <span class="c"># perform complicated calculation</span>
+  <span class="n">nvalue</span> <span class="o">=</span> <span class="o">...</span>
+  <span class="n">nvaluelast</span> <span class="o">=</span> <span class="n">nvalue</span>
+  <span class="k">return</span> <span class="n">nvalue</span>
+</pre></div>
+</div>
+<p>Nsteplast stores the previous timestep the function was invoked
 (passed as an argument to the function).  Nvaluelast stores the return
 value computed on the last function invocation.  If the function is
 invoked again on the same timestep, the previous value is simply
-returned, without re-computing it.  The "global" statement inside the
-Python function allows it to overwrite the global variables.
-</P>
-<P>Note that if you load Python code multiple times (via multiple python
+returned, without re-computing it.  The &#8220;global&#8221; statement inside the
+Python function allows it to overwrite the global variables.</p>
+<p>Note that if you load Python code multiple times (via multiple python
 commands), you can overwrite previously loaded variables and functions
 if you are not careful.  E.g. if the code above were loaded twice, the
 global variables would be re-initialized, which might not be what you
 want.  Likewise, if a function with the same name exists in two chunks
 of Python code you load, the function loaded second will override the
-function loaded first.
-</P>
-<P>It's important to realize that if you are running LAMMPS in parallel,
+function loaded first.</p>
+<p>It&#8217;s important to realize that if you are running LAMMPS in parallel,
 each MPI task will load the Python interpreter and execute a local
 copy of the Python function(s) you define.  There is no connection
-between the Python interpreters running on different processors.  
-This implies three important things.
-</P>
-<P>First, if you put a print statement in your Python function, you will
+between the Python interpreters running on different processors.
+This implies three important things.</p>
+<p>First, if you put a print statement in your Python function, you will
 see P copies of the output, when running on P processors.  If the
 prints occur at (nearly) the same time, the P copies of the output may
 be mixed together.  Welcome to the world of parallel programming and
-debugging.
-</P>
-<P>Second, if your Python code loads modules that are not pre-loaded by
+debugging.</p>
+<p>Second, if your Python code loads modules that are not pre-loaded by
 the Python library, then it will load the module from disk.  This may
 be a bottleneck if 1000s of processors try to load a module at the
 same time.  On some large supercomputers, loading of modules from disk
 by Python may be disabled.  In this case you would need to pre-build a
 Python library that has the required modules pre-loaded and link
-LAMMPS with that library.
-</P>
-<P>Third, if your Python code calls back to LAMMPS (discussed in the
+LAMMPS with that library.</p>
+<p>Third, if your Python code calls back to LAMMPS (discussed in the
 next section) and causes LAMMPS to perform an MPI operation requires
 global communication (e.g. via MPI_Allreduce), such as computing the
 global temperature of the system, then you must insure all your Python
 functions (running independently on different processors) call back to
-LAMMPS.  Otherwise the code may hang.
-</P>
-<HR>
-
-<P>Your Python function can "call back" to LAMMPS through its
+LAMMPS.  Otherwise the code may hang.</p>
+<hr class="docutils" />
+<p>Your Python function can &#8220;call back&#8221; to LAMMPS through its
 library interface, if you use the SELF input to pass Python
 a pointer to LAMMPS.  The mechanism for doing this in your
-Python function is as follows:
-</P>
-<PRE>def foo(lmpptr,...):
-  from lammps import lammps
-  lmp = lammps(ptr=lmpptr)
-  lmp.command('print "Hello from inside Python"')
-  ... 
-</PRE>
-<P>The function definition must include a variable (lmpptr in this case)
+Python function is as follows:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="k">def</span> <span class="nf">foo</span><span class="p">(</span><span class="n">lmpptr</span><span class="p">,</span><span class="o">...</span><span class="p">):</span>
+  <span class="kn">from</span> <span class="nn">lammps</span> <span class="kn">import</span> <span class="n">lammps</span>
+  <span class="n">lmp</span> <span class="o">=</span> <span class="n">lammps</span><span class="p">(</span><span class="n">ptr</span><span class="o">=</span><span class="n">lmpptr</span><span class="p">)</span>
+  <span class="n">lmp</span><span class="o">.</span><span class="n">command</span><span class="p">(</span><span class="s">&#39;print &quot;Hello from inside Python&quot;&#39;</span><span class="p">)</span>
+  <span class="o">...</span>
+</pre></div>
+</div>
+<p>The function definition must include a variable (lmpptr in this case)
 which corresponds to SELF in the python command.  The first line of
 the function imports the Python module lammps.py in the python dir of
-the distribution.  The second line creates a Python object "lmp" which
+the distribution.  The second line creates a Python object &#8220;lmp&#8221; which
 wraps the instance of LAMMPS that called the function.  The
-"ptr=lmpptr" argument is what makes that happen.  The thrid line
+&#8220;ptr=lmpptr&#8221; argument is what makes that happen.  The thrid line
 invokes the command() function in the LAMMPS library interface.  It
 takes a single string argument which is a LAMMPS input script command
 for LAMMPS to execute, the same as if it appeared in your input
-script.  In this case, LAMMPS should output
-</P>
-<PRE>Hello from inside Python 
-</PRE>
-<P>to the screen and log file.  Note that since the LAMMPS print command
+script.  In this case, LAMMPS should output</p>
+<div class="highlight-python"><div class="highlight"><pre>Hello from inside Python
+</pre></div>
+</div>
+<p>to the screen and log file.  Note that since the LAMMPS print command
 itself takes a string in quotes as its argument, the Python string
-must be delimited with a different style of quotes.
-</P>
-<P><A HREF = "Section_python.html#py_7">Section 11.7</A> describes the syntax for how
+must be delimited with a different style of quotes.</p>
+<p><a class="reference internal" href="Section_python.html#py-7"><span>Section 11.7</span></a> describes the syntax for how
 Python wraps the various functions included in the LAMMPS library
-interface.
-</P>
-<P>A more interesting example is in the examples/python/in.python script
-which loads and runs the following function from examples/python/funcs.py:
-</P>
-<PRE>def loop(N,cut0,thresh,lmpptr):
-  print "LOOP ARGS",N,cut0,thresh,lmpptr
+interface.</p>
+<p>A more interesting example is in the examples/python/in.python script
+which loads and runs the following function from examples/python/funcs.py:</p>
+<div class="highlight-python"><div class="highlight"><pre>def loop(N,cut0,thresh,lmpptr):
+  print &quot;LOOP ARGS&quot;,N,cut0,thresh,lmpptr
   from lammps import lammps
   lmp = lammps(ptr=lmpptr)
-  natoms = lmp.get_natoms() 
-</PRE>
-<PRE>  for i in range(N):
-    cut = cut0 + i*0.1 
-</PRE>
-<PRE>    lmp.set_variable("cut",cut)                 # set a variable in LAMMPS
-    lmp.command("pair_style lj/cut $<I>cut</I>")     # LAMMPS command
-    #lmp.command("pair_style lj/cut %d" % cut)  # LAMMPS command option 
-</PRE>
-<PRE>    lmp.command("pair_coeff * * 1.0 1.0")       # ditto
-    lmp.command("run 10")                       # ditto
-    pe = lmp.extract_compute("thermo_pe",0,0)   # extract total PE from LAMMPS
-    print "PE",pe/natoms,thresh
-    if pe/natoms < thresh: return 
-</PRE>
-<P>with these input script commands:
-</P>
-<PRE>python          loop input 4 10 1.0 -4.0 SELF format iffp file funcs.py
-python          loop invoke 
-</PRE>
-<P>This has the effect of looping over a series of 10 short runs (10
+  natoms = lmp.get_natoms()
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre><span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="n">N</span><span class="p">):</span>
+    <span class="n">cut</span> <span class="o">=</span> <span class="n">cut0</span> <span class="o">+</span> <span class="n">i</span><span class="o">*</span><span class="mf">0.1</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>lmp.set_variable(&quot;cut&quot;,cut)                 # set a variable in LAMMPS
+    lmp.command(&quot;pair_style lj/cut $*cut*&quot;)     # LAMMPS command
+    #lmp.command(&quot;pair_style lj/cut %d&quot; % cut)  # LAMMPS command option
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>lmp.command(&quot;pair_coeff * * 1.0 1.0&quot;)       # ditto
+    lmp.command(&quot;run 10&quot;)                       # ditto
+    pe = lmp.extract_compute(&quot;thermo_pe&quot;,0,0)   # extract total PE from LAMMPS
+    print &quot;PE&quot;,pe/natoms,thresh
+    if pe/natoms &lt; thresh: return
+</pre></div>
+</div>
+<p>with these input script commands:</p>
+<div class="highlight-python"><div class="highlight"><pre>python          loop input 4 10 1.0 -4.0 SELF format iffp file funcs.py
+python          loop invoke
+</pre></div>
+</div>
+<p>This has the effect of looping over a series of 10 short runs (10
 timesteps each) where the pair style cutoff is increased from a value
 of 1.0 in distance units, in increments of 0.1.  The looping stops
 when the per-atom potential energy falls below a threshhold of -4.0 in
 energy units.  More generally, Python can be used to implement a loop
 with complex logic, much more so than can be created using the LAMMPS
-<A HREF = "jump.html">jump</A> and <A HREF = "if.html">if</A> commands.
-</P>
-<P>Several LAMMPS library functions are called from the loop function.
+<a class="reference internal" href="jump.html"><em>jump</em></a> and <a class="reference internal" href="if.html"><em>if</em></a> commands.</p>
+<p>Several LAMMPS library functions are called from the loop function.
 Get_natoms() returns the number of atoms in the simulation, so that it
 can be used to normalize the potential energy that is returned by
-extract_compute() for the "thermo_pe" compute that is defined by
+extract_compute() for the &#8220;thermo_pe&#8221; compute that is defined by
 default for LAMMPS thermodynamic output.  Set_variable() sets the
 value of a string variable defined in LAMMPS.  This library function
 is a useful way for a Python function to return multiple values to
 LAMMPS, more than the single value that can be passed back via a
-return statement.  This cutoff value in the "cut" variable is then
+return statement.  This cutoff value in the &#8220;cut&#8221; variable is then
 substituted (by LAMMPS) in the pair_style command that is executed
-next.  Alternatively, the "LAMMPS command option" line could be used
+next.  Alternatively, the &#8220;LAMMPS command option&#8221; line could be used
 in place of the 2 preceeding lines, to have Python insert the value
-into the LAMMPS command string.
-</P>
-<P>IMPORTANT NOTE: When using the callback mechanism just described,
+into the LAMMPS command string.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">When using the callback mechanism just described,
 recognize that there are some operations you should not attempt
 because LAMMPS cannot execute them correctly.  If the Python function
 is invoked between runs in the LAMMPS input script, then it should be
 OK to invoke any LAMMPS input script command via the library interface
 command() or file() functions, so long as the command would work if it
-were executed in the LAMMPS input script directly at the same point.
-</P>
-<P>However, a Python function can also be invoked during a run, whenever
+were executed in the LAMMPS input script directly at the same point.</p>
+</div>
+<p>However, a Python function can also be invoked during a run, whenever
 an associated LAMMPS variable it is assigned to is evaluted.  If the
-variable is an input argument to another LAMMPS command (e.g. <A HREF = "fix_setforce.html">fix
-setforce</A>), then the Python function will be invoked
+variable is an input argument to another LAMMPS command (e.g. <a class="reference internal" href="fix_setforce.html"><em>fix setforce</em></a>), then the Python function will be invoked
 inside the class for that command, in one of its methods that is
 invoked in the middle of a timestep.  You cannot execute arbitrary
 input script commands from the Python function (again, via the
@@ -387,11 +485,9 @@ command() or file() functions) at that point in the run and expect it
 to work.  Other library functions such as those that invoke computes
 or other variables may have hidden side effects as well.  In these
 cases, LAMMPS has no simple way to check that something illogical is
-being attempted.
-</P>
-<HR>
-
-<P>If you run Python code directly on your workstation, either
+being attempted.</p>
+<hr class="docutils" />
+<p>If you run Python code directly on your workstation, either
 interactively or by using Python to launch a Python script stored in a
 file, and your code has an error, you will typically see informative
 error messages.  That is not the case when you run Python code from
@@ -401,90 +497,144 @@ where in the Python code the problem occurred.  For example, if the
 Python code cannot be loaded and run because it has syntax or other
 logic errors, you may get an error from Python pointing to the
 offending line, or you may get one of these generic errors from
-LAMMPS:
-</P>
-<PRE>Could not process Python file
-Could not process Python string 
-</PRE>
-<P>When the Python function is invoked, if it does not return properly,
-you will typically get this generic error from LAMMPS:
-</P>
-<PRE>Python function evaluation failed 
-</PRE>
-<P>Here are three suggestions for debugging your Python code while
-running it under LAMMPS.
-</P>
-<P>First, don't run it under LAMMPS, at least to start with!  Debug it
+LAMMPS:</p>
+<div class="highlight-python"><div class="highlight"><pre>Could not process Python file
+Could not process Python string
+</pre></div>
+</div>
+<p>When the Python function is invoked, if it does not return properly,
+you will typically get this generic error from LAMMPS:</p>
+<div class="highlight-python"><div class="highlight"><pre>Python function evaluation failed
+</pre></div>
+</div>
+<p>Here are three suggestions for debugging your Python code while
+running it under LAMMPS.</p>
+<p>First, don&#8217;t run it under LAMMPS, at least to start with!  Debug it
 using plain Python.  Load and invoke your function, pass it arguments,
-check return values, etc.
-</P>
-<P>Second, add Python print statements to the function to check how far
+check return values, etc.</p>
+<p>Second, add Python print statements to the function to check how far
 it gets and intermediate values it calculates.  See the discussion
-above about printing from Python when running in parallel.
-</P>
-<P>Third, use Python exception handling.  For example, say this statement
+above about printing from Python when running in parallel.</p>
+<p>Third, use Python exception handling.  For example, say this statement
 in your Python function is failing, because you have not initialized the
-variable foo:
-</P>
-<PRE>foo += 1 
-</PRE>
-<P>If you put one (or more) statements inside a "try" statement,
-like this:
-</P>
-<PRE>import exceptions
-print "Inside simple function"
+variable foo:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">foo</span> <span class="o">+=</span> <span class="mi">1</span>
+</pre></div>
+</div>
+<p>If you put one (or more) statements inside a &#8220;try&#8221; statement,
+like this:</p>
+<div class="highlight-python"><div class="highlight"><pre>import exceptions
+print &quot;Inside simple function&quot;
 try:
   foo += 1      # one or more statements here
 except Exception, e:
-  print "FOO error:",e 
-</PRE>
-<P>then you will get this message printed to the screen:
-</P>
-<PRE>FOO error: local variable 'foo' referenced before assignment 
-</PRE>
-<P>If there is no error in the try statements, then nothing is printed.
+  print &quot;FOO error:&quot;,e
+</pre></div>
+</div>
+<p>then you will get this message printed to the screen:</p>
+<div class="highlight-python"><div class="highlight"><pre>FOO error: local variable &#39;foo&#39; referenced before assignment
+</pre></div>
+</div>
+<p>If there is no error in the try statements, then nothing is printed.
 Either way the function continues on (unless you put a return or
-sys.exit() in the except clause).
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>This command is part of the PYTHON package.  It is only enabled if
-LAMMPS was built with that package.  See the <A HREF = "Section_start.html#start_3">Making
-LAMMPS</A> section for more info.
-</P>
-<P>Building LAMMPS with the PYTHON package will link LAMMPS with the
+sys.exit() in the except clause).</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command is part of the PYTHON package.  It is only enabled if
+LAMMPS was built with that package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+<p>Building LAMMPS with the PYTHON package will link LAMMPS with the
 Python library on your system.  Settings to enable this are in the
 lib/python/Makefile.lammps file.  See the lib/python/README file for
-information on those settings.
-</P>
-<P>If you use Python code which calls back to LAMMPS, via the SELF input
+information on those settings.</p>
+<p>If you use Python code which calls back to LAMMPS, via the SELF input
 argument explained above, there is an extra step required when
 building LAMMPS.  LAMMPS must also be built as a shared library and
 your Python function must be able to to load the Python module in
 python/lammps.py that wraps the LAMMPS library interface.  These are
 the same steps required to use Python by itself to wrap LAMMPS.
-Details on these steps are explained in <A HREF = "Section.python.html">Section
-python</A>.  Note that it is important that the
+Details on these steps are explained in <code class="xref doc docutils literal"><span class="pre">Section</span> <span class="pre">python</span></code>.  Note that it is important that the
 stand-alone LAMMPS executable and the LAMMPS shared library be
 consistent (built from the same source code files) in order for this
 to work.  If the two have been built at different times using
-different source files, problems may occur.
-</P>
-<P>As described above, you can use the python command to invoke a Python
+different source files, problems may occur.</p>
+<p>As described above, you can use the python command to invoke a Python
 function which calls back to LAMMPS through its Python-wrapped library
 interface.  However you cannot do the opposite.  I.e. you cannot call
-LAMMPS from Python and invoke the python command to "callback" to
+LAMMPS from Python and invoke the python command to &#8220;callback&#8221; to
 Python and execute a Python function.  LAMMPS will generate an error
 if you try to do that.  Note that we think there actually should be a
-way to do that, but haven't yet been able to figure out how to do it
-successfully.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "shell.html">shell</A>, <A HREF = "variable.html">variable</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+way to do that, but haven&#8217;t yet been able to figure out how to do it
+successfully.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="shell.html"><em>shell</em></a>, <a class="reference internal" href="variable.html"><em>variable</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
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+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
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+</html>
\ No newline at end of file
diff --git a/doc/quit.html b/doc/quit.html
index 38aadaed60..aac27d0e64 100644
--- a/doc/quit.html
+++ b/doc/quit.html
@@ -1,42 +1,225 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
+  <meta charset="utf-8">
+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
+  <title>quit command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
+
+  
+  
+
+  
+
+  
+  
+    
+
+  
+
+  
+  
+    <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
+  
+
+  
+    <link rel="stylesheet" href="_static/sphinxcontrib-images/LightBox2/lightbox2/css/lightbox.css" type="text/css" />
+  
+
+  
+    <link rel="top" title="LAMMPS 15 May 2015 version documentation" href="index.html"/> 
+
+  
+  <script src="_static/js/modernizr.min.js"></script>
+
+</head>
+
+<body class="wy-body-for-nav" role="document">
+
+  <div class="wy-grid-for-nav">
+
+    
+    <nav data-toggle="wy-nav-shift" class="wy-nav-side">
+      <div class="wy-side-nav-search">
+        
+
+        
+          <a href="Manual.html" class="icon icon-home"> LAMMPS
+        
+
+        
+        </a>
+
+        
+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
+    <input type="hidden" name="check_keywords" value="yes" />
+    <input type="hidden" name="area" value="default" />
+  </form>
+</div>
+
+        
+      </div>
+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>quit command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="quit-command">
+<span id="index-0"></span><h1>quit command<a class="headerlink" href="#quit-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">quit</span>
+</pre></div>
+</div>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>quit
+if &quot;$n &gt; 10000&quot; then quit
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command causes LAMMPS to exit, after shutting down all
+output cleanly.</p>
+<p>It can be used as a debug statement in an input script, to terminate
+the script at some intermediate point.</p>
+<p>It can also be used as an invoked command inside the
+&#8220;then&#8221; or &#8220;else&#8221; portion of an <a class="reference internal" href="if.html"><em>if</em></a> command.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="if.html"><em>if</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
 
-<HR>
+           </div>
+          </div>
+          <footer>
+  
 
-<H3>quit command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>quit 
-</PRE>
-<P><B>Examples:</B>
-</P>
-<PRE>quit
-if "$n > 10000" then quit 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This command causes LAMMPS to exit, after shutting down all
-output cleanly.
-</P>
-<P>It can be used as a debug statement in an input script, to terminate
-the script at some intermediate point.
-</P>
-<P>It can also be used as an invoked command inside the
-"then" or "else" portion of an <A HREF = "if.html">if</A> command.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "if.html">if</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
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diff --git a/doc/read_data.html b/doc/read_data.html
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+++ b/doc/read_data.html
@@ -1,110 +1,219 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>read_data command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>read_data file keyword args ... 
-</PRE>
-<UL><LI>file = name of data file to read in 
-
-<LI>zero or more keyword/arg pairs may be appended 
-
-<LI>keyword = <I>add</I> or <I>offset</I> or <I>shift</I> or <I>extra/atom/types</I> or <I>extra/bond/types</I> or <I>extra/angle/types</I> or <I>extra/dihedral/types</I> or <I>extra/improper/types</I> or <I>group</I> or <I>fix</I> 
-
-<PRE>  <I>add</I> arg = <I>append</I> or <I>Nstart</I> or <I>merge</I>
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>read_data command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="read-data-command">
+<span id="index-0"></span><h1>read_data command<a class="headerlink" href="#read-data-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>read_data file keyword args ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>file = name of data file to read in</li>
+<li>zero or more keyword/arg pairs may be appended</li>
+<li>keyword = <em>add</em> or <em>offset</em> or <em>shift</em> or <em>extra/atom/types</em> or <em>extra/bond/types</em> or <em>extra/angle/types</em> or <em>extra/dihedral/types</em> or <em>extra/improper/types</em> or <em>group</em> or <em>fix</em></li>
+</ul>
+<pre class="literal-block">
+<em>add</em> arg = <em>append</em> or <em>Nstart</em> or <em>merge</em>
     append = add new atoms with IDs appended to current IDs
     Nstart = add new atoms with IDs starting with Nstart
     merge = add new atoms with their IDs unchanged
-  <I>offset</I> args = toff boff aoff doff ioff
+  <em>offset</em> args = toff boff aoff doff ioff
     toff = offset to add to atom types
     boff = offset to add to bond types
     aoff = offset to add to angle types
     doff = offset to add to dihedral types
     ioff = offset to add to improper types
-  <I>shift</I> args = Sx Sy Sz
+  <em>shift</em> args = Sx Sy Sz
     Sx,Sy,Sz = distance to shift atoms when adding to system (distance units)
-  <I>extra/atom/types</I> arg = # of extra atom types
-  <I>extra/bond/types</I> arg = # of extra bond types
-  <I>extra/angle/types</I> arg = # of extra angle types
-  <I>extra/dihedral/types</I> arg = # of extra dihedral types
-  <I>extra/improper/types</I> arg = # of extra improper types
-  <I>group</I> args = groupID
+  <em>extra/atom/types</em> arg = # of extra atom types
+  <em>extra/bond/types</em> arg = # of extra bond types
+  <em>extra/angle/types</em> arg = # of extra angle types
+  <em>extra/dihedral/types</em> arg = # of extra dihedral types
+  <em>extra/improper/types</em> arg = # of extra improper types
+  <em>group</em> args = groupID
     groupID = add atoms in data file to this group
-  <I>fix</I> args = fix-ID header-string section-string
+  <em>fix</em> args = fix-ID header-string section-string
     fix-ID = ID of fix to process header lines and sections of data file
     header-string = header lines containing this string will be passed to fix
-    section-string = section names with this string will be passed to fix 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>read_data data.lj
+    section-string = section names with this string will be passed to fix
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>read_data data.lj
 read_data ../run7/data.polymer.gz
-read_data data.protein fix mycmap crossterm CMAP 
+read_data data.protein fix mycmap crossterm CMAP
 read_data data.water add append offset 3 1 1 1 1 shift 0.0 0.0 50.0
-read_data data.water add merge 1 group solvent 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Read in a data file containing information LAMMPS needs to run a
+read_data data.water add merge 1 group solvent
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Read in a data file containing information LAMMPS needs to run a
 simulation.  The file can be ASCII text or a gzipped text file
 (detected by a .gz suffix).  This is one of 3 ways to specify initial
-atom coordinates; see the <A HREF = "read_restart.html">read_restart</A> and
-<A HREF = "create_atoms.html">create_atoms</A> commands for alternative methods.
-Also see the explanation of the <A HREF = "Section_start.html#start_7">-restart command-line
-switch</A> which can convert a restart file to
-a data file.
-</P>
-<P>This command can be used multiple times to add new atoms and their
-properties to an existing system by using the <I>add</I>, <I>offset</I>, and
-<I>shift</I> keywords.  See more details below, which includes the use case
-for the <I>extra</I> keywords.
-</P>
-<P>The <I>group</I> keyword adds all the atoms in the data file to the
+atom coordinates; see the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> and
+<a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> commands for alternative methods.
+Also see the explanation of the <a class="reference internal" href="Section_start.html#start-7"><span>-restart command-line switch</span></a> which can convert a restart file to
+a data file.</p>
+<p>This command can be used multiple times to add new atoms and their
+properties to an existing system by using the <em>add</em>, <em>offset</em>, and
+<em>shift</em> keywords.  See more details below, which includes the use case
+for the <em>extra</em> keywords.</p>
+<p>The <em>group</em> keyword adds all the atoms in the data file to the
 specified group-ID.  The group will be created if it does not already
 exist.  This is useful if you are reading multiple data files and wish
 to put sets of atoms into different groups so they can be operated on
 later.  E.g. a group of added atoms can be moved to new positions via
-the <A HREF = "displace_atoms.html">displace_atoms</A> command.  Note that atoms
-read from the data file are also always added to the "all" group.  The
-<A HREF = "group.html">group</A> command discusses atom groups, as used in LAMMPS.
-</P>
-<P>The use of the <I>fix</I> keyword is discussed below.
-</P>
-<HR>
-
-<P><B>Reading multiple data files</B>
-</P>
-<P>The read_data command can be used multiple times with the same or
+the <a class="reference internal" href="displace_atoms.html"><em>displace_atoms</em></a> command.  Note that atoms
+read from the data file are also always added to the &#8220;all&#8221; group.  The
+<a class="reference internal" href="group.html"><em>group</em></a> command discusses atom groups, as used in LAMMPS.</p>
+<p>The use of the <em>fix</em> keyword is discussed below.</p>
+<hr class="docutils" />
+<p><strong>Reading multiple data files</strong></p>
+<p>The read_data command can be used multiple times with the same or
 different data files to build up a complex system from components
 contained in individual data files.  For example one data file could
 contain fluid in a confined domain; a second could contain wall atoms,
 and the second file could be read a third time to create a wall on the
 other side of the fluid.  The third set of atoms could be rotated to
-an opposing direction using the <A HREF = "displace_atoms.html">displace_atoms</A>
-command, after the third read_data command is used.
-</P>
-<P>The <I>add</I>, <I>offset</I>, <I>shift</I>, <I>extra</I>, and <I>group</I> keywords are
-useful in this context.
-</P>
-<P>If a simulation box does not yet exist, the <I>add</I> keyword
+an opposing direction using the <a class="reference internal" href="displace_atoms.html"><em>displace_atoms</em></a>
+command, after the third read_data command is used.</p>
+<p>The <em>add</em>, <em>offset</em>, <em>shift</em>, <em>extra</em>, and <em>group</em> keywords are
+useful in this context.</p>
+<p>If a simulation box does not yet exist, the <em>add</em> keyword
 cannot be used; the read_data command is being used for the first
 time.  If a simulation box does exist, due to using the
-<A HREF = "create_box.html">create_box</A> command, or a previous read_data command,
-then the <I>add</I> keyword must be used.
-</P>
-<P>IMPORTANT NOTE: The simulation box size (xlo to xhi, ylo to yhi, zlo
+<a class="reference internal" href="create_box.html"><em>create_box</em></a> command, or a previous read_data command,
+then the <em>add</em> keyword must be used.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The simulation box size (xlo to xhi, ylo to yhi, zlo
 to zhi) in the new data file will be merged with the existing
 simulation box to create a large enough box in each dimension to
 contain both the existing and new atoms.  Each box dimension never
@@ -113,29 +222,27 @@ grows. Care must be used if you are growing the existing simulation
 box in a periodic dimension.  If there are existing atoms with bonds
 that straddle that periodic boundary, then the atoms may become far
 apart if the box size grows.  This will separate the atoms in the
-bond, which can lead to "lost" bond atoms or bad dynamics.
-</P>
-<P>The three choices for the <I>add</I> argument affect how the IDs of atoms
-in the data file are treated.  If <I>append</I> is specified, atoms in the
+bond, which can lead to &#8220;lost&#8221; bond atoms or bad dynamics.</p>
+</div>
+<p>The three choices for the <em>add</em> argument affect how the IDs of atoms
+in the data file are treated.  If <em>append</em> is specified, atoms in the
 data file are added to the current system, with their atom IDs reset
 so that an atomID = M in the data file becomes atomID = N+M, where N
 is the largest atom ID in the current system.  This rule is applied to
 all occurrences of atom IDs in the data file, e.g. in the Velocity or
-Bonds section.  If <I>Nstart</I> is specified, then <I>Nstart</I> is a numeric
+Bonds section.  If <em>Nstart</em> is specified, then <em>Nstart</em> is a numeric
 value is given, e.g. 1000, so that an atomID = M in the data file
-becomes atomID = 1000+M.  If <I>merge</I> is specified, the data file atoms
+becomes atomID = 1000+M.  If <em>merge</em> is specified, the data file atoms
 are added to the current system without changing their IDs.  They are
 assumed to merge (without duplication) with the currently defined
 atoms.  It is up to you to insure there are no multiply defined atom
 IDs, as LAMMPS only performs an incomplete check that this is the case
-by insuring the resulting max atomID >= the number of atoms.
-</P>
-<P>The <I>offset</I> and <I>shift</I> keywords can only be used if the <I>add</I>
-keyword is also specified.
-</P>
-<P>The <I>offset</I> keyword adds the specified offset values to the atom
+by insuring the resulting max atomID &gt;= the number of atoms.</p>
+<p>The <em>offset</em> and <em>shift</em> keywords can only be used if the <em>add</em>
+keyword is also specified.</p>
+<p>The <em>offset</em> keyword adds the specified offset values to the atom
 types, bond types, angle types, dihedral types, and improper types as
-they are read from the data file.  E.g. if <I>toff</I> = 2, and the file
+they are read from the data file.  E.g. if <em>toff</em> = 2, and the file
 uses atom types 1,2,3, then the added atoms will have atom types
 3,4,5.  These offsets apply to all occurrences of types in the data
 file, e.g. for the Atoms or Masses or Pair Coeffs or Bond Coeffs
@@ -144,161 +251,146 @@ attributes from a data file in different simulations, where you want
 their types (atom, bond, angle, etc) to be different depending on what
 other types already exist.  All five offset values must be specified,
 but individual values will be ignored if the data file does not use
-that attribute (e.g. no bonds).
-</P>
-<P>The <I>shift</I> keyword can be used to specify an (Sx, Sy, Sz)
+that attribute (e.g. no bonds).</p>
+<p>The <em>shift</em> keyword can be used to specify an (Sx, Sy, Sz)
 displacement applied to the coordinates of each atom.  Sz must be 0.0
 for a 2d simulation.  This is a mechanism for adding structured
 collections of atoms at different locations within the simulation box,
 to build up a complex geometry.  It is up to you to insure atoms do
 not end up overlapping unphysically which would lead to bad dynamics.
-Note that the <A HREF = "displace_atoms.html">displace_atoms</A> command can be used
+Note that the <a class="reference internal" href="displace_atoms.html"><em>displace_atoms</em></a> command can be used
 to move a subset of atoms after they have been read from a data file.
-Likewise, the <A HREF = "delete_atoms.html">delete_atoms</A> command can be used to
+Likewise, the <a class="reference internal" href="delete_atoms.html"><em>delete_atoms</em></a> command can be used to
 remove overlapping atoms.  Note that the shift values (Sx, Sy, Sz) are
 also added to the simulation box information (xlo, xhi, ylo, yhi, zlo,
 zhi) in the data file to shift its boundaries.  E.g. xlo_new = xlo +
-Sx, xhi_new = xhi + Sx.
-</P>
-<P>The <I>extra</I> keywords can only be used the first time the read_data
+Sx, xhi_new = xhi + Sx.</p>
+<p>The <em>extra</em> keywords can only be used the first time the read_data
 command is used.  They are useful if you intend to add new atom, bond,
 angle, etc types later with additional read_data commands.  This is
 because the maximum number of allowed atom, bond, angle, etc types is
 set by LAMMPS when the system is first initialized.  If you do not use
-the <I>extra</I> keywords, then the number of these types will be limited
+the <em>extra</em> keywords, then the number of these types will be limited
 to what appears in the first data file you read.  For example, if the
 first data file is a solid substrate of Si, it will likely specify a
 single atom type.  If you read a second data file with a different
 material (water molecules) that sit on top of the substrate, you will
 want to use different atom types for those atoms.  You can only do
-this if you set the <I>extra/atom/types</I> keyword to a sufficiently large
+this if you set the <em>extra/atom/types</em> keyword to a sufficiently large
 value when reading the substrate data file.  Note that use of the
-<I>extra</I> keywords also allows each data file to contain sections like
+<em>extra</em> keywords also allows each data file to contain sections like
 Masses or Pair Coeffs or Bond Coeffs which are sized appropriately for
-the number of types in that data file.  If the <I>offset</I> keyword is
+the number of types in that data file.  If the <em>offset</em> keyword is
 used appropriately when each data file is read, the values in those
 sections will be stored correctly in the larger data structures
-allocated by the use of the <I>extra</I> keywords.  E.g. the substrate file
+allocated by the use of the <em>extra</em> keywords.  E.g. the substrate file
 can list mass and pair coefficients for type 1 silicon atoms.  The
 water file can list mass and pair coeffcients for type 1 and type 2
-hydrogen and oxygen atoms.  Use of the <I>extra</I> and <I>offset</I> keywords
+hydrogen and oxygen atoms.  Use of the <em>extra</em> and <em>offset</em> keywords
 will store those mass and pair coefficient values appropriately in
 data structures that allow for 3 atom types (Si, H, O).  Of course,
 you would still need to specify coefficients for H/Si and O/Si
 interactions in your input script to have a complete pairwise
-interaction model.
-</P>
-<P>An alternative to using the <I>extra</I> keywords with the read_data
-command, is to use the <A HREF = "create_box.html">create_box</A> command to
+interaction model.</p>
+<p>An alternative to using the <em>extra</em> keywords with the read_data
+command, is to use the <a class="reference internal" href="create_box.html"><em>create_box</em></a> command to
 initialize the simulation box and all the various type limits you need
-via its <I>extra</I> keywords.  Then use the read_data command one or more
+via its <em>extra</em> keywords.  Then use the read_data command one or more
 times to populate the system with atoms, bonds, angles, etc, using the
-<I>offset</I> keyword if desired to alter types used in the various data
-files you read.
-</P>
-<HR>
-
-<P><B>Format of a data file</B>
-</P>
-<P>The structure of the data file is important, though many settings and
+<em>offset</em> keyword if desired to alter types used in the various data
+files you read.</p>
+<hr class="docutils" />
+<p><strong>Format of a data file</strong></p>
+<p>The structure of the data file is important, though many settings and
 sections are optional or can come in any order.  See the examples
-directory for sample data files for different problems.
-</P>
-<P>A data file has a header and a body.  The header appears first.  The
+directory for sample data files for different problems.</p>
+<p>A data file has a header and a body.  The header appears first.  The
 first line of the header is always skipped; it typically contains a
 description of the file.  Then lines are read one at a time.  Lines
-can have a trailing comment starting with '#' that is ignored.  If the
+can have a trailing comment starting with &#8216;#&#8217; that is ignored.  If the
 line is blank (only whitespace after comment is deleted), it is
 skipped.  If the line contains a header keyword, the corresponding
-value(s) is read from the line.  If it doesn't contain a header
-keyword, the line begins the body of the file.
-</P>
-<P>The body of the file contains zero or more sections.  The first line
+value(s) is read from the line.  If it doesn&#8217;t contain a header
+keyword, the line begins the body of the file.</p>
+<p>The body of the file contains zero or more sections.  The first line
 of a section has only a keyword.  This line can have a trailing
-comment starting with '#' that is either ignored or can be used to
+comment starting with &#8216;#&#8217; that is either ignored or can be used to
 check for a style match, as described below.  The next line is
 skipped.  The remaining lines of the section contain values.  The
 number of lines depends on the section keyword as described below.
 Zero or more blank lines can be used between sections.  Sections can
-appear in any order, with a few exceptions as noted below.
-</P>
-<P>The keyword <I>fix</I> can be used one or more times.  Each usage specifies
+appear in any order, with a few exceptions as noted below.</p>
+<p>The keyword <em>fix</em> can be used one or more times.  Each usage specifies
 a fix that will be used to process a specific portion of the data
-file.  Any header line containing <I>header-string</I> and any section with
-a name containing <I>section-string</I> will be passed to the specified
-fix.  See the <A HREF = "fix_property_atom.html">fix property/atom</A> command for
+file.  Any header line containing <em>header-string</em> and any section with
+a name containing <em>section-string</em> will be passed to the specified
+fix.  See the <a class="reference internal" href="fix_property_atom.html"><em>fix property/atom</em></a> command for
 an example of a fix that operates in this manner.  The doc page for
 the fix defines the syntax of the header line(s) and section(s) that
-it reads from the data file.  Note that the <I>header-string</I> can be
+it reads from the data file.  Note that the <em>header-string</em> can be
 specified as NULL, in which case no header lines are passed to the
 fix.  This means that it can infer the length of its Section from
-standard header settings, such as the number of atoms.
-</P>
-<P>The formatting of individual lines in the data file (indentation,
+standard header settings, such as the number of atoms.</p>
+<p>The formatting of individual lines in the data file (indentation,
 spacing between words and numbers) is not important except that header
 and section keywords (e.g. atoms, xlo xhi, Masses, Bond Coeffs) must
-be capitalized as shown and can't have extra white space between their
-words - e.g. two spaces or a tab between the 2 words in "xlo xhi" or
-the 2 words in "Bond Coeffs", is not valid.
-</P>
-<HR>
-
-<P><B>Format of the header of a data file</B>
-</P>
-<P>These are the recognized header keywords.  Header lines can come in
+be capitalized as shown and can&#8217;t have extra white space between their
+words - e.g. two spaces or a tab between the 2 words in &#8220;xlo xhi&#8221; or
+the 2 words in &#8220;Bond Coeffs&#8221;, is not valid.</p>
+<hr class="docutils" />
+<p><strong>Format of the header of a data file</strong></p>
+<p>These are the recognized header keywords.  Header lines can come in
 any order.  The value(s) are read from the beginning of the line.
-Thus the keyword <I>atoms</I> should be in a line like "1000 atoms"; the
-keyword <I>ylo yhi</I> should be in a line like "-10.0 10.0 ylo yhi"; the
-keyword <I>xy xz yz</I> should be in a line like "0.0 5.0 6.0 xy xz yz".
+Thus the keyword <em>atoms</em> should be in a line like &#8220;1000 atoms&#8221;; the
+keyword <em>ylo yhi</em> should be in a line like &#8220;-10.0 10.0 ylo yhi&#8221;; the
+keyword <em>xy xz yz</em> should be in a line like &#8220;0.0 5.0 6.0 xy xz yz&#8221;.
 All these settings have a default value of 0, except the lo/hi box
 size defaults are -0.5 and 0.5.  A line need only appear if the value
-is different than the default.
-</P>
-<UL><LI><I>atoms</I> = # of atoms in system
-<LI><I>bonds</I> = # of bonds in system
-<LI><I>angles</I> = # of angles in system
-<LI><I>dihedrals</I> = # of dihedrals in system
-<LI><I>impropers</I> = # of impropers in system
-<LI><I>atom types</I> = # of atom types in system
-<LI><I>bond types</I> = # of bond types in system
-<LI><I>angle types</I> = # of angle types in system
-<LI><I>dihedral types</I> = # of dihedral types in system
-<LI><I>improper types</I> = # of improper types in system
-<LI><I>extra bond per atom</I> = leave space for this many new bonds per atom
-<LI><I>extra angle per atom</I> = leave space for this many new angles per atom
-<LI><I>extra dihedral per atom</I> = leave space for this many new dihedrals per atom
-<LI><I>extra improper per atom</I> = leave space for this many new impropers per atom
-<LI><I>extra special per atom</I> = leave space for this many new special bonds per atom
-<LI><I>ellipsoids</I> = # of ellipsoids in system
-<LI><I>lines</I> = # of line segments in system
-<LI><I>triangles</I> = # of triangles in system
-<LI><I>bodies</I> = # of bodies in system
-<LI><I>xlo xhi</I> = simulation box boundaries in x dimension
-<LI><I>ylo yhi</I> = simulation box boundaries in y dimension
-<LI><I>zlo zhi</I> = simulation box boundaries in z dimension
-<LI><I>xy xz yz</I> = simulation box tilt factors for triclinic system 
-</UL>
-<P>The initial simulation box size is determined by the lo/hi settings.
+is different than the default.</p>
+<ul class="simple">
+<li><em>atoms</em> = # of atoms in system</li>
+<li><em>bonds</em> = # of bonds in system</li>
+<li><em>angles</em> = # of angles in system</li>
+<li><em>dihedrals</em> = # of dihedrals in system</li>
+<li><em>impropers</em> = # of impropers in system</li>
+<li><em>atom types</em> = # of atom types in system</li>
+<li><em>bond types</em> = # of bond types in system</li>
+<li><em>angle types</em> = # of angle types in system</li>
+<li><em>dihedral types</em> = # of dihedral types in system</li>
+<li><em>improper types</em> = # of improper types in system</li>
+<li><em>extra bond per atom</em> = leave space for this many new bonds per atom</li>
+<li><em>extra angle per atom</em> = leave space for this many new angles per atom</li>
+<li><em>extra dihedral per atom</em> = leave space for this many new dihedrals per atom</li>
+<li><em>extra improper per atom</em> = leave space for this many new impropers per atom</li>
+<li><em>extra special per atom</em> = leave space for this many new special bonds per atom</li>
+<li><em>ellipsoids</em> = # of ellipsoids in system</li>
+<li><em>lines</em> = # of line segments in system</li>
+<li><em>triangles</em> = # of triangles in system</li>
+<li><em>bodies</em> = # of bodies in system</li>
+<li><em>xlo xhi</em> = simulation box boundaries in x dimension</li>
+<li><em>ylo yhi</em> = simulation box boundaries in y dimension</li>
+<li><em>zlo zhi</em> = simulation box boundaries in z dimension</li>
+<li><em>xy xz yz</em> = simulation box tilt factors for triclinic system</li>
+</ul>
+<p>The initial simulation box size is determined by the lo/hi settings.
 In any dimension, the system may be periodic or non-periodic; see the
-<A HREF = "boundary.html">boundary</A> command.  When the simulation box is created
+<a class="reference internal" href="boundary.html"><em>boundary</em></a> command.  When the simulation box is created
 it is also partitioned into a regular 3d grid of rectangular bricks,
 one per processor, based on the number of processors being used and
-the settings of the <A HREF = "processors.html">processors</A> command.  The
-partitioning can later be changed by the <A HREF = "balance.html">balance</A> or
-<A HREF = "fix_balance.html">fix balance</A> commands.
-</P>
-<P>If the <I>xy xz yz</I> line does not appear, LAMMPS will set up an
+the settings of the <a class="reference internal" href="processors.html"><em>processors</em></a> command.  The
+partitioning can later be changed by the <a class="reference internal" href="balance.html"><em>balance</em></a> or
+<a class="reference internal" href="fix_balance.html"><em>fix balance</em></a> commands.</p>
+<p>If the <em>xy xz yz</em> line does not appear, LAMMPS will set up an
 axis-aligned (orthogonal) simulation box.  If the line does appear,
 LAMMPS creates a non-orthogonal simulation domain shaped as a
 parallelepiped with triclinic symmetry.  The parallelepiped has its
-"origin" at (xlo,ylo,zlo) and is defined by 3 edge vectors starting
+&#8220;origin&#8221; at (xlo,ylo,zlo) and is defined by 3 edge vectors starting
 from the origin given by A = (xhi-xlo,0,0); B = (xy,yhi-ylo,0); C =
-(xz,yz,zhi-zlo).  <I>Xy,xz,yz</I> can be 0.0 or positive or negative values
-and are called "tilt factors" because they are the amount of
+(xz,yz,zhi-zlo).  <em>Xy,xz,yz</em> can be 0.0 or positive or negative values
+and are called &#8220;tilt factors&#8221; because they are the amount of
 displacement applied to faces of an originally orthogonal box to
-transform it into the parallelepiped.
-</P>
-<P>By default, the tilt factors (xy,xz,yz) can not skew the box more than
+transform it into the parallelepiped.</p>
+<p>By default, the tilt factors (xy,xz,yz) can not skew the box more than
 half the distance of the corresponding parallel box length.  For
 example, if xlo = 2 and xhi = 12, then the x box length is 10 and the
 xy tilt factor must be between -5 and 5.  Similarly, both xz and yz
@@ -306,338 +398,342 @@ must be between -(xhi-xlo)/2 and +(yhi-ylo)/2.  Note that this is not
 a limitation, since if the maximum tilt factor is 5 (as in this
 example), then configurations with tilt = ..., -15, -5, 5, 15, 25,
 ... are all geometrically equivalent.  If you wish to define a box
-with tilt factors that exceed these limits, you can use the <A HREF = "box.html">box
-tilt</A> command, with a setting of <I>large</I>; a setting of
-<I>small</I> is the default.
-</P>
-<P>See <A HREF = "Section_howto.html#howto_12">Section_howto 12</A> of the doc pages
+with tilt factors that exceed these limits, you can use the <a class="reference internal" href="box.html"><em>box tilt</em></a> command, with a setting of <em>large</em>; a setting of
+<em>small</em> is the default.</p>
+<p>See <a class="reference internal" href="Section_howto.html#howto-12"><span>Section_howto 12</span></a> of the doc pages
 for a geometric description of triclinic boxes, as defined by LAMMPS,
 and how to transform these parameters to and from other commonly used
-triclinic representations.
-</P>
-<P>When a triclinic system is used, the simulation domain should normally
+triclinic representations.</p>
+<p>When a triclinic system is used, the simulation domain should normally
 be periodic in the dimension that the tilt is applied to, which is
 given by the second dimension of the tilt factor (e.g. y for xy tilt).
 This is so that pairs of atoms interacting across that boundary will
 have one of them shifted by the tilt factor.  Periodicity is set by
-the <A HREF = "boundary.html">boundary</A> command.  For example, if the xy tilt
+the <a class="reference internal" href="boundary.html"><em>boundary</em></a> command.  For example, if the xy tilt
 factor is non-zero, then the y dimension should be periodic.
 Similarly, the z dimension should be periodic if xz or yz is non-zero.
 LAMMPS does not require this periodicity, but you may lose atoms if
-this is not the case.
-</P>
-<P>Also note that if your simulation will tilt the box, e.g. via the <A HREF = "fix_deform.html">fix
-deform</A> command, the simulation box must be setup to
+this is not the case.</p>
+<p>Also note that if your simulation will tilt the box, e.g. via the <a class="reference internal" href="fix_deform.html"><em>fix deform</em></a> command, the simulation box must be setup to
 be triclinic, even if the tilt factors are initially 0.0.  You can
 also change an orthogonal box to a triclinic box or vice versa by
-using the <A HREF = "change_box.html">change box</A> command with its <I>ortho</I> and
-<I>triclinic</I> options.
-</P>
-<P>For 2d simulations, the <I>zlo zhi</I> values should be set to bound the z
+using the <a class="reference internal" href="change_box.html"><em>change box</em></a> command with its <em>ortho</em> and
+<em>triclinic</em> options.</p>
+<p>For 2d simulations, the <em>zlo zhi</em> values should be set to bound the z
 coords for atoms that appear in the file; the default of -0.5 0.5 is
 valid if all z coords are 0.0.  For 2d triclinic simulations, the xz
-and yz tilt factors must be 0.0.
-</P>
-<P>If the system is periodic (in a dimension), then atom coordinates can
+and yz tilt factors must be 0.0.</p>
+<p>If the system is periodic (in a dimension), then atom coordinates can
 be outside the bounds (in that dimension); they will be remapped (in a
-periodic sense) back inside the box.  Note that if the <I>add</I> option is
+periodic sense) back inside the box.  Note that if the <em>add</em> option is
 being used to add atoms to a simulation box that already exists, this
 periodic remapping will be performed using simulation box bounds that
 are the union of the existing box and the box boundaries in the new
-data file.
-</P>
-<P>IMPORTANT NOTE: If the system is non-periodic (in a dimension), then
+data file.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If the system is non-periodic (in a dimension), then
 all atoms in the data file must have coordinates (in that dimension)
-that are "greater than or equal to" the lo value and "less than or
-equal to" the hi value.  If the non-periodic dimension is of style
-"fixed" (see the <A HREF = "boundary.html">boundary</A> command), then the atom
-coords must be strictly "less than" the hi value, due to the way
+that are &#8220;greater than or equal to&#8221; the lo value and &#8220;less than or
+equal to&#8221; the hi value.  If the non-periodic dimension is of style
+&#8220;fixed&#8221; (see the <a class="reference internal" href="boundary.html"><em>boundary</em></a> command), then the atom
+coords must be strictly &#8220;less than&#8221; the hi value, due to the way
 LAMMPS assign atoms to processors.  Note that you should not make the
 lo/hi values radically smaller/larger than the extent of the atoms.
 For example, if your atoms extend from 0 to 50, you should not specify
 the box bounds as -10000 and 10000.  This is because LAMMPS uses the
 specified box size to layout the 3d grid of processors.  A huge
 (mostly empty) box will be sub-optimal for performance when using
-"fixed" boundary conditions (see the <A HREF = "boundary.html">boundary</A>
-command).  When using "shrink-wrap" boundary conditions (see the
-<A HREF = "boundary.html">boundary</A> command), a huge (mostly empty) box may cause
+&#8220;fixed&#8221; boundary conditions (see the <a class="reference internal" href="boundary.html"><em>boundary</em></a>
+command).  When using &#8220;shrink-wrap&#8221; boundary conditions (see the
+<a class="reference internal" href="boundary.html"><em>boundary</em></a> command), a huge (mostly empty) box may cause
 a parallel simulation to lose atoms when LAMMPS shrink-wraps the box
 around the atoms.  The read_data command will generate an error
-in this case.
-</P>
-<P>The "extra bond per atom" setting (angle, dihedral, improper) is only
+in this case.</p>
+</div>
+<p>The &#8220;extra bond per atom&#8221; setting (angle, dihedral, improper) is only
 needed if new bonds (angles, dihedrals, impropers) will be added to
-the system when a simulation runs, e.g. by using the <A HREF = "fix_bond_create.html">fix
-bond/create</A> command.  This will pre-allocate
+the system when a simulation runs, e.g. by using the <a class="reference internal" href="fix_bond_create.html"><em>fix bond/create</em></a> command.  This will pre-allocate
 space in LAMMPS data structures for storing the new bonds (angles,
-dihedrals, impropers).
-</P>
-<P>The "extra special per atom" setting is typically only needed if new
-bonds/angles/etc will be added to the system, e.g. by using the <A HREF = "fix_bond_create.html">fix
-bond/create</A> command.  Or if entire new molecules
-will be added to the system, e.g. by using the <A HREF = "fix_deposit.html">fix
-deposit</A> or <A HREF = "fix_pour.html">fix pour</A> commands, which
+dihedrals, impropers).</p>
+<p>The &#8220;extra special per atom&#8221; setting is typically only needed if new
+bonds/angles/etc will be added to the system, e.g. by using the <a class="reference internal" href="fix_bond_create.html"><em>fix bond/create</em></a> command.  Or if entire new molecules
+will be added to the system, e.g. by using the <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a> or <a class="reference internal" href="fix_pour.html"><em>fix pour</em></a> commands, which
 will have more special 1-2,1-3,1-4 neighbors than any other molecules
 defined in the data file.  Using this setting will pre-allocate space
 in the LAMMPS data structures for storing these neighbors.  See the
-<A HREF = "special_bonds.html">special_bonds</A> and <A HREF = "molecule.html">molecule</A> doc
-pages for more discussion of 1-2,1-3,1-4 neighbors.
-</P>
-<P>IMPORTANT NOTE: All of the "extra" settings are only used if they
-appear in the first data file read; see the description of the <I>add</I>
+<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> and <a class="reference internal" href="molecule.html"><em>molecule</em></a> doc
+pages for more discussion of 1-2,1-3,1-4 neighbors.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">All of the &#8220;extra&#8221; settings are only used if they
+appear in the first data file read; see the description of the <em>add</em>
 keyword above for reading multiple data files.  If they appear in
-later data files, they are ignored.
-</P>
-<P>The "ellipsoids" and "lines" and "triangles" and "bodies" settings are
-only used with <A HREF = "atom_style.html">atom_style ellipsoid or line or tri or
-body</A> and specify how many of the atoms are
+later data files, they are ignored.</p>
+</div>
+<p>The &#8220;ellipsoids&#8221; and &#8220;lines&#8221; and &#8220;triangles&#8221; and &#8220;bodies&#8221; settings are
+only used with <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid or line or tri or body</em></a> and specify how many of the atoms are
 finite-size ellipsoids or lines or triangles or bodies; the remainder
 are point particles.  See the discussion of ellipsoidflag and the
-<I>Ellipsoids</I> section below.  See the discussion of lineflag and the
-<I>Lines</I> section below.  See the discussion of triangleflag and the
-<I>Triangles</I> section below.  See the discussion of bodyflag and the
-<I>Bodies</I> section below.
-</P>
-<P>IMPORTANT NOTE: For <A HREF = "atom_style.html">atom_style template</A>, the
+<em>Ellipsoids</em> section below.  See the discussion of lineflag and the
+<em>Lines</em> section below.  See the discussion of triangleflag and the
+<em>Triangles</em> section below.  See the discussion of bodyflag and the
+<em>Bodies</em> section below.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">For <a class="reference internal" href="atom_style.html"><em>atom_style template</em></a>, the
 molecular topology (bonds,angles,etc) is contained in the molecule
-templates read-in by the <A HREF = "molecule.html">molecule</A> command.  This means
-you cannot set the <I>bonds</I>, <I>angles</I>, etc header keywords in the data
-file, nor can you define <I>Bonds</I>, <I>Angles</I>, etc sections as discussed
-below.  You can set the <I>bond types</I>, <I>angle types</I>, etc header
+templates read-in by the <a class="reference internal" href="molecule.html"><em>molecule</em></a> command.  This means
+you cannot set the <em>bonds</em>, <em>angles</em>, etc header keywords in the data
+file, nor can you define <em>Bonds</em>, <em>Angles</em>, etc sections as discussed
+below.  You can set the <em>bond types</em>, <em>angle types</em>, etc header
 keywords, though it is not necessary.  If specified, they must match
-the maximum values defined in any of the template molecules.
-</P>
-<HR>
-
-<P><B>Format of the body of a data file</B>
-</P>
-<P>These are the section keywords for the body of the file.
-</P>
-<UL><LI><I>Atoms, Velocities, Masses, Ellipsoids, Lines, Triangles, Bodies</I> = atom-property sections 
-<LI><I>Bonds, Angles, Dihedrals, Impropers</I> = molecular topology sections 
-<LI><I>Pair Coeffs, PairIJ Coeffs, Bond Coeffs, Angle Coeffs, Dihedral Coeffs,    Improper Coeffs</I> = force field sections
-<LI><I>BondBond Coeffs, BondAngle Coeffs, MiddleBondTorsion Coeffs,    EndBondTorsion Coeffs, AngleTorsion Coeffs, AngleAngleTorsion Coeffs,    BondBond13 Coeffs, AngleAngle Coeffs</I> = class 2 force field sections 
-</UL>
-<P>These keywords will check an appended comment for a match with the
-currently defined style:
-</P>
-<UL><LI><I>Atoms, Pair Coeffs, PairIJ Coeffs, Bond Coeffs, Angle Coeffs, Dihedral Coeffs, Improper Coeffs</I> 
-</UL>
-<P>For example, these lines:
-</P>
-<PRE>Atoms # sphere
-Pair Coeffs # lj/cut 
-</PRE>
-<P>will check if the currently-defined <A HREF = "atom_style.html">atom_style</A> is
-<I>sphere</I>, and the current <A HREF = "pair_style">pair_style</A> is <I>lj/cut</I>.  If
+the maximum values defined in any of the template molecules.</p>
+</div>
+<hr class="docutils" />
+<p><strong>Format of the body of a data file</strong></p>
+<p>These are the section keywords for the body of the file.</p>
+<ul class="simple">
+<li><em>Atoms, Velocities, Masses, Ellipsoids, Lines, Triangles, Bodies</em> = atom-property sections</li>
+<li><em>Bonds, Angles, Dihedrals, Impropers</em> = molecular topology sections</li>
+<li><em>Pair Coeffs, PairIJ Coeffs, Bond Coeffs, Angle Coeffs, Dihedral Coeffs,    Improper Coeffs</em> = force field sections</li>
+<li><em>BondBond Coeffs, BondAngle Coeffs, MiddleBondTorsion Coeffs,    EndBondTorsion Coeffs, AngleTorsion Coeffs, AngleAngleTorsion Coeffs,    BondBond13 Coeffs, AngleAngle Coeffs</em> = class 2 force field sections</li>
+</ul>
+<p>These keywords will check an appended comment for a match with the
+currently defined style:</p>
+<ul class="simple">
+<li><em>Atoms, Pair Coeffs, PairIJ Coeffs, Bond Coeffs, Angle Coeffs, Dihedral Coeffs, Improper Coeffs</em></li>
+</ul>
+<p>For example, these lines:</p>
+<div class="highlight-python"><div class="highlight"><pre>Atoms # sphere
+Pair Coeffs # lj/cut
+</pre></div>
+</div>
+<p>will check if the currently-defined <a class="reference internal" href="atom_style.html"><em>atom_style</em></a> is
+<em>sphere</em>, and the current <a class="reference external" href="pair_style">pair_style</a> is <em>lj/cut</em>.  If
 not, LAMMPS will issue a warning to indicate that the data file
 section likely does not contain the correct number or type of
-parameters expected for the currently-defined style.
-</P>
-<P>Each section is listed below in alphabetic order.  The format of each
+parameters expected for the currently-defined style.</p>
+<p>Each section is listed below in alphabetic order.  The format of each
 section is described including the number of lines it must contain and
-rules (if any) for where it can appear in the data file.
-</P>
-<P>Any individual line in the various sections can have a trailing
-comment starting with "#" for annotation purposes.  E.g. in the
-Atoms section:
-</P>
-<PRE>10 1 17 -1.0 10.0 5.0 6.0   # salt ion 
-</PRE>
-<HR>
-
-<P><I>Angle Coeffs</I> section:
-</P>
-<UL><LI>one line per angle type 
-
-<LI>line syntax: ID coeffs 
-
-<PRE>  ID = angle type (1-N)
-  coeffs = list of coeffs 
-</PRE>
-<LI>example: 
-
-<PRE>  6 70 108.5 0 0 
-</PRE>
-
-</UL>
-<P>The number and meaning of the coefficients are specific to the defined
-angle style.  See the <A HREF = "angle_style.html">angle_style</A> and
-<A HREF = "angle_coeff.html">angle_coeff</A> commands for details.  Coefficients can
-also be set via the <A HREF = "angle_coeff.html">angle_coeff</A> command in the
-input script.
-</P>
-<HR>
-
-<P><I>AngleAngle Coeffs</I> section:
-</P>
-<UL><LI>one line per improper type 
-
-<LI>line syntax: ID coeffs 
-
-<PRE>  ID = improper type (1-N)
-  coeffs = list of coeffs (see <A HREF = "improper_coeff.html">improper_coeff</A>) 
-</PRE>
-
-</UL>
-<HR>
-
-<P><I>AngleAngleTorsion Coeffs</I> section:
-</P>
-<UL><LI>one line per dihedral type 
-
-<LI>line syntax: ID coeffs 
-
-<PRE>  ID = dihedral type (1-N)
-  coeffs = list of coeffs (see <A HREF = "dihedral_coeff.html">dihedral_coeff</A>) 
-</PRE>
-
-</UL>
-<HR>
-
-<P><I>Angles</I> section:
-</P>
-<UL><LI>one line per angle 
-
-<LI>line syntax: ID type atom1 atom2 atom3 
-
-<PRE>  ID = number of angle (1-Nangles)
+rules (if any) for where it can appear in the data file.</p>
+<p>Any individual line in the various sections can have a trailing
+comment starting with &#8220;#&#8221; for annotation purposes.  E.g. in the
+Atoms section:</p>
+<div class="highlight-python"><div class="highlight"><pre>10 1 17 -1.0 10.0 5.0 6.0   # salt ion
+</pre></div>
+</div>
+<hr class="docutils" />
+<p><em>Angle Coeffs</em> section:</p>
+<ul class="simple">
+<li>one line per angle type</li>
+<li>line syntax: ID coeffs</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>ID = angle type (1-N)
+  coeffs = list of coeffs
+</pre></div>
+</div>
+<ul class="simple">
+<li>example:</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>6 70 108.5 0 0
+</pre></div>
+</div>
+<p>The number and meaning of the coefficients are specific to the defined
+angle style.  See the <a class="reference internal" href="angle_style.html"><em>angle_style</em></a> and
+<a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> commands for details.  Coefficients can
+also be set via the <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a> command in the
+input script.</p>
+<hr class="docutils" />
+<p><em>AngleAngle Coeffs</em> section:</p>
+<ul class="simple">
+<li>one line per improper type</li>
+<li>line syntax: ID coeffs</li>
+</ul>
+<pre class="literal-block">
+ID = improper type (1-N)
+  coeffs = list of coeffs (see <a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a>)
+</pre>
+<hr class="docutils" />
+<p><em>AngleAngleTorsion Coeffs</em> section:</p>
+<ul class="simple">
+<li>one line per dihedral type</li>
+<li>line syntax: ID coeffs</li>
+</ul>
+<pre class="literal-block">
+ID = dihedral type (1-N)
+  coeffs = list of coeffs (see <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>)
+</pre>
+<hr class="docutils" />
+<p><em>Angles</em> section:</p>
+<ul class="simple">
+<li>one line per angle</li>
+<li>line syntax: ID type atom1 atom2 atom3</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>ID = number of angle (1-Nangles)
   type = angle type (1-Nangletype)
-  atom1,atom2,atom3 = IDs of 1st,2nd,3rd atoms in angle 
-</PRE>
-example: 
-<BR>
-<PRE>  2 2 17 29 430 
-</PRE>
-
-</UL>
-<P>The 3 atoms are ordered linearly within the angle.  Thus the central
+  atom1,atom2,atom3 = IDs of 1st,2nd,3rd atoms in angle
+</pre></div>
+</div>
+<p>example:
+.. parsed-literal:</p>
+<div class="highlight-python"><div class="highlight"><pre>2 2 17 29 430
+</pre></div>
+</div>
+<p>The 3 atoms are ordered linearly within the angle.  Thus the central
 atom (around which the angle is computed) is the atom2 in the list.
-E.g. H,O,H for a water molecule.  The <I>Angles</I> section must appear
-after the <I>Atoms</I> section.  All values in this section must be
-integers (1, not 1.0).
-</P>
-<HR>
-
-<P><I>AngleTorsion Coeffs</I> section:
-</P>
-<UL><LI>one line per dihedral type 
-
-<LI>line syntax: ID coeffs 
-
-<PRE>  ID = dihedral type (1-N)
-  coeffs = list of coeffs (see <A HREF = "dihedral_coeff.html">dihedral_coeff</A>) 
-</PRE>
-
-</UL>
-<HR>
-
-<P><I>Atoms</I> section:
-</P>
-<UL><LI>one line per atom
-<LI>line syntax: depends on atom style 
-</UL>
-<P>An <I>Atoms</I> section must appear in the data file if natoms > 0 in the
+E.g. H,O,H for a water molecule.  The <em>Angles</em> section must appear
+after the <em>Atoms</em> section.  All values in this section must be
+integers (1, not 1.0).</p>
+<hr class="docutils" />
+<p><em>AngleTorsion Coeffs</em> section:</p>
+<ul class="simple">
+<li>one line per dihedral type</li>
+<li>line syntax: ID coeffs</li>
+</ul>
+<pre class="literal-block">
+ID = dihedral type (1-N)
+  coeffs = list of coeffs (see <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>)
+</pre>
+<hr class="docutils" />
+<p><em>Atoms</em> section:</p>
+<ul class="simple">
+<li>one line per atom</li>
+<li>line syntax: depends on atom style</li>
+</ul>
+<p>An <em>Atoms</em> section must appear in the data file if natoms &gt; 0 in the
 header section.  The atoms can be listed in any order.  These are the
-line formats for each <A HREF = "atom_style.html">atom style</A> in LAMMPS.  As
+line formats for each <a class="reference internal" href="atom_style.html"><em>atom style</em></a> in LAMMPS.  As
 discussed below, each line can optionally have 3 flags (nx,ny,nz)
 appended to it, which indicate which image of a periodic simulation
 box the atom is in.  These may be important to include for some kinds
-of analysis.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD >angle</TD><TD > atom-ID molecule-ID atom-type x y z</TD></TR>
-<TR><TD >atomic</TD><TD > atom-ID atom-type x y z</TD></TR>
-<TR><TD >body</TD><TD > atom-ID atom-type bodyflag mass x y z</TD></TR>
-<TR><TD >bond</TD><TD > atom-ID molecule-ID atom-type x y z</TD></TR>
-<TR><TD >charge</TD><TD > atom-ID atom-type q x y z</TD></TR>
-<TR><TD >dipole</TD><TD > atom-ID atom-type q x y z mux muy muz</TD></TR>
-<TR><TD >electron</TD><TD > atom-ID atom-type q spin eradius x y z</TD></TR>
-<TR><TD >ellipsoid</TD><TD > atom-ID atom-type ellipsoidflag density x y z</TD></TR>
-<TR><TD >full</TD><TD > atom-ID molecule-ID atom-type q x y z</TD></TR>
-<TR><TD >line</TD><TD > atom-ID molecule-ID atom-type lineflag density x y z</TD></TR>
-<TR><TD >meso</TD><TD > atom-ID atom-type rho e cv x y z</TD></TR>
-<TR><TD >molecular</TD><TD > atom-ID molecule-ID atom-type x y z</TD></TR>
-<TR><TD >peri</TD><TD > atom-ID atom-type volume density x y z</TD></TR>
-<TR><TD >sphere</TD><TD > atom-ID atom-type diameter density x y z</TD></TR>
-<TR><TD >template</TD><TD > atom-ID molecule-ID template-index template-atom atom-type x y z</TD></TR>
-<TR><TD >tri</TD><TD > atom-ID molecule-ID atom-type triangleflag density x y z</TD></TR>
-<TR><TD >wavepacket</TD><TD > atom-ID atom-type charge spin eradius etag cs_re cs_im x y z</TD></TR>
-<TR><TD >hybrid</TD><TD > atom-ID atom-type x y z sub-style1 sub-style2 ...  
-</TD></TR></TABLE></DIV>
-
-<P>The keywords have these meanings:
-</P>
-<UL><LI>atom-ID = integer ID of atom
-<LI>molecule-ID = integer ID of molecule the atom belongs to
-<LI>atom-type = type of atom (1-Ntype)
-<LI>q = charge on atom (charge units)
-<LI>diameter = diameter of spherical atom (distance units)
-<LI>ellipsoidflag = 1 for ellipsoidal particles, 0 for point particles
-<LI>lineflag = 1 for line segment particles, 0 for point particles
-<LI>triangleflag = 1 for triangular particles, 0 for point particles
-<LI>bodyflag = 1 for body particles, 0 for point particles
-<LI>template-index = which molecule within the molecule template the atom is part of
-<LI>template-atom = which atom within a template molecule the atom is
-<LI>density = density of particle (mass/distance^3 or mass/distance^2 or mass/distance units, depending on dimensionality of particle)
-<LI>mass = mass of particle (mass units)
-<LI>volume = volume of particle (distance^3 units)
-<LI>x,y,z = coordinates of atom
-<LI>mux,muy,muz = components of dipole moment of atom (dipole units)
-<LI>rho = density (need units) for SPH particles
-<LI>e = energy (need units) for SPH particles
-<LI>cv = heat capacity (need units) for SPH particles
-<LI>spin = electron spin (+1/-1), 0 = nuclei, 2 = fixed-core, 3 = pseudo-cores (i.e. ECP)
-<LI>eradius = electron radius (or fixed-core radius)
-<LI>etag = integer ID of electron that each wavepacket belongs to
-<LI>cs_re,cs_im = real/imaginary parts of wavepacket coefficients 
-</UL>
-<P>The units for these quantities depend on the unit style; see the
-<A HREF = "units.html">units</A> command for details.
-</P>
-<P>For 2d simulations specify z as 0.0, or a value within the <I>zlo zhi</I>
-setting in the data file header.
-</P>
-<P>The atom-ID is used to identify the atom throughout the simulation and
+of analysis.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="15%" />
+<col width="85%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>angle</td>
+<td>atom-ID molecule-ID atom-type x y z</td>
+</tr>
+<tr class="row-even"><td>atomic</td>
+<td>atom-ID atom-type x y z</td>
+</tr>
+<tr class="row-odd"><td>body</td>
+<td>atom-ID atom-type bodyflag mass x y z</td>
+</tr>
+<tr class="row-even"><td>bond</td>
+<td>atom-ID molecule-ID atom-type x y z</td>
+</tr>
+<tr class="row-odd"><td>charge</td>
+<td>atom-ID atom-type q x y z</td>
+</tr>
+<tr class="row-even"><td>dipole</td>
+<td>atom-ID atom-type q x y z mux muy muz</td>
+</tr>
+<tr class="row-odd"><td>electron</td>
+<td>atom-ID atom-type q spin eradius x y z</td>
+</tr>
+<tr class="row-even"><td>ellipsoid</td>
+<td>atom-ID atom-type ellipsoidflag density x y z</td>
+</tr>
+<tr class="row-odd"><td>full</td>
+<td>atom-ID molecule-ID atom-type q x y z</td>
+</tr>
+<tr class="row-even"><td>line</td>
+<td>atom-ID molecule-ID atom-type lineflag density x y z</td>
+</tr>
+<tr class="row-odd"><td>meso</td>
+<td>atom-ID atom-type rho e cv x y z</td>
+</tr>
+<tr class="row-even"><td>molecular</td>
+<td>atom-ID molecule-ID atom-type x y z</td>
+</tr>
+<tr class="row-odd"><td>peri</td>
+<td>atom-ID atom-type volume density x y z</td>
+</tr>
+<tr class="row-even"><td>sphere</td>
+<td>atom-ID atom-type diameter density x y z</td>
+</tr>
+<tr class="row-odd"><td>template</td>
+<td>atom-ID molecule-ID template-index template-atom atom-type x y z</td>
+</tr>
+<tr class="row-even"><td>tri</td>
+<td>atom-ID molecule-ID atom-type triangleflag density x y z</td>
+</tr>
+<tr class="row-odd"><td>wavepacket</td>
+<td>atom-ID atom-type charge spin eradius etag cs_re cs_im x y z</td>
+</tr>
+<tr class="row-even"><td>hybrid</td>
+<td>atom-ID atom-type x y z sub-style1 sub-style2 ...</td>
+</tr>
+</tbody>
+</table>
+<p>The keywords have these meanings:</p>
+<ul class="simple">
+<li>atom-ID = integer ID of atom</li>
+<li>molecule-ID = integer ID of molecule the atom belongs to</li>
+<li>atom-type = type of atom (1-Ntype)</li>
+<li>q = charge on atom (charge units)</li>
+<li>diameter = diameter of spherical atom (distance units)</li>
+<li>ellipsoidflag = 1 for ellipsoidal particles, 0 for point particles</li>
+<li>lineflag = 1 for line segment particles, 0 for point particles</li>
+<li>triangleflag = 1 for triangular particles, 0 for point particles</li>
+<li>bodyflag = 1 for body particles, 0 for point particles</li>
+<li>template-index = which molecule within the molecule template the atom is part of</li>
+<li>template-atom = which atom within a template molecule the atom is</li>
+<li>density = density of particle (mass/distance^3 or mass/distance^2 or mass/distance units, depending on dimensionality of particle)</li>
+<li>mass = mass of particle (mass units)</li>
+<li>volume = volume of particle (distance^3 units)</li>
+<li>x,y,z = coordinates of atom</li>
+<li>mux,muy,muz = components of dipole moment of atom (dipole units)</li>
+<li>rho = density (need units) for SPH particles</li>
+<li>e = energy (need units) for SPH particles</li>
+<li>cv = heat capacity (need units) for SPH particles</li>
+<li>spin = electron spin (+1/-1), 0 = nuclei, 2 = fixed-core, 3 = pseudo-cores (i.e. ECP)</li>
+<li>eradius = electron radius (or fixed-core radius)</li>
+<li>etag = integer ID of electron that each wavepacket belongs to</li>
+<li>cs_re,cs_im = real/imaginary parts of wavepacket coefficients</li>
+</ul>
+<p>The units for these quantities depend on the unit style; see the
+<a class="reference internal" href="units.html"><em>units</em></a> command for details.</p>
+<p>For 2d simulations specify z as 0.0, or a value within the <em>zlo zhi</em>
+setting in the data file header.</p>
+<p>The atom-ID is used to identify the atom throughout the simulation and
 in dump files.  Normally, it is a unique value from 1 to Natoms for
 each atom.  Unique values larger than Natoms can be used, but they
 will cause extra memory to be allocated on each processor, if an atom
 map array is used, but not if an atom map hash is used; see the
-<A HREF = "atom_modify.html">atom_modify</A> command for details.  If an atom map is
-not used (e.g. an atomic system with no bonds), and you don't care if
+<a class="reference internal" href="atom_modify.html"><em>atom_modify</em></a> command for details.  If an atom map is
+not used (e.g. an atomic system with no bonds), and you don&#8217;t care if
 unique atom IDs appear in dump files, then the atom-IDs can all be set
-to 0.
-</P>
-<P>The molecule ID is a 2nd identifier attached to an atom.  Normally, it
+to 0.</p>
+<p>The molecule ID is a 2nd identifier attached to an atom.  Normally, it
 is a number from 1 to N, identifying which molecule the atom belongs
-to.  It can be 0 if it is an unbonded atom or if you don't care to
-keep track of molecule assignments.
-</P>
-<P>The diameter specifies the size of a finite-size spherical particle.
-It can be set to 0.0, which means that atom is a point particle.
-</P>
-<P>The ellipsoidflag, lineflag, triangleflag, and bodyflag determine
+to.  It can be 0 if it is an unbonded atom or if you don&#8217;t care to
+keep track of molecule assignments.</p>
+<p>The diameter specifies the size of a finite-size spherical particle.
+It can be set to 0.0, which means that atom is a point particle.</p>
+<p>The ellipsoidflag, lineflag, triangleflag, and bodyflag determine
 whether the particle is a finite-size ellipsoid or line or triangle or
 body of finite size, or whether the particle is a point particle.
 Additional attributes must be defined for each ellipsoid, line,
-triangle, or body in the corresponding <I>Ellipsoids</I>, <I>Lines</I>,
-<I>Triangles</I>, or <I>Bodies</I> section.
-</P>
-<P>The <I>template-index</I> and <I>template-atom</I> are only defined used by
-<A HREF = "atom_style.html">atom_style template</A>.  In this case the
-<A HREF = "molecule.html">molecule</A> command is used to define a molecule template
+triangle, or body in the corresponding <em>Ellipsoids</em>, <em>Lines</em>,
+<em>Triangles</em>, or <em>Bodies</em> section.</p>
+<p>The <em>template-index</em> and <em>template-atom</em> are only defined used by
+<a class="reference internal" href="atom_style.html"><em>atom_style template</em></a>.  In this case the
+<a class="reference internal" href="molecule.html"><em>molecule</em></a> command is used to define a molecule template
 which contains one or more molecules.  If an atom belongs to one of
-those molecules, its <I>template-index</I> and <I>template-atom</I> are both set
+those molecules, its <em>template-index</em> and <em>template-atom</em> are both set
 to positive integers; if not the values are both 0.  The
-<I>template-index</I> is which molecule (1 to Nmols) the atom belongs to.
-The <I>template-atom</I> is which atom (1 to Natoms) within the molecule
-the atom is.
-</P>
-<P>Some pair styles and fixes and computes that operate on finite-size
+<em>template-index</em> is which molecule (1 to Nmols) the atom belongs to.
+The <em>template-atom</em> is which atom (1 to Natoms) within the molecule
+the atom is.</p>
+<p>Some pair styles and fixes and computes that operate on finite-size
 particles allow for a mixture of finite-size and point particles.  See
-the doc pages of individual commands for details.
-</P>
-<P>For finite-size particles, the density is used in conjunction with the
+the doc pages of individual commands for details.</p>
+<p>For finite-size particles, the density is used in conjunction with the
 particle volume to set the mass of each particle as mass = density *
 volume.  In this context, volume can be a 3d quantity (for spheres or
 ellipsoids), a 2d quantity (for triangles), or a 1d quantity (for line
@@ -645,36 +741,34 @@ segments).  If the volume is 0.0, meaning a point particle, then the
 density value is used as the mass.  One exception is for the body atom
 style, in which case the mass of each particle (body or point
 particle) is specified explicitly.  This is because the volume of the
-body is unknown.
-</P>
-<P>For atom_style hybrid, following the 5 initial values (ID,type,x,y,z),
+body is unknown.</p>
+<p>For atom_style hybrid, following the 5 initial values (ID,type,x,y,z),
 specific values for each sub-style must be listed.  The order of the
 sub-styles is the same as they were listed in the
-<A HREF = "atom_style.html">atom_style</A> command.  The sub-style specific values
+<a class="reference internal" href="atom_style.html"><em>atom_style</em></a> command.  The sub-style specific values
 are those that are not the 5 standard ones (ID,type,x,y,z).  For
-example, for the "charge" sub-style, a "q" value would appear.  For
-the "full" sub-style, a "molecule-ID" and "q" would appear.  These are
-listed in the same order they appear as listed above.  Thus if
-</P>
-<PRE>atom_style hybrid charge sphere 
-</PRE>
-<P>were used in the input script, each atom line would have these fields:
-</P>
-<PRE>atom-ID atom-type x y z q diameter density 
-</PRE>
-<P>Note that if a non-standard value is defined by multiple sub-styles,
+example, for the &#8220;charge&#8221; sub-style, a &#8220;q&#8221; value would appear.  For
+the &#8220;full&#8221; sub-style, a &#8220;molecule-ID&#8221; and &#8220;q&#8221; would appear.  These are
+listed in the same order they appear as listed above.  Thus if</p>
+<div class="highlight-python"><div class="highlight"><pre>atom_style hybrid charge sphere
+</pre></div>
+</div>
+<p>were used in the input script, each atom line would have these fields:</p>
+<div class="highlight-python"><div class="highlight"><pre>atom-ID atom-type x y z q diameter density
+</pre></div>
+</div>
+<p>Note that if a non-standard value is defined by multiple sub-styles,
 it must appear mutliple times in the atom line.  E.g. the atom line
-for atom_style hybrid dipole full would list "q" twice:
-</P>
-<PRE>atom-ID atom-type x y z q mux muy myz molecule-ID q 
-</PRE>
-<P>Atom lines specify the (x,y,z) coordinates of atoms.  These can be
+for atom_style hybrid dipole full would list &#8220;q&#8221; twice:</p>
+<div class="highlight-python"><div class="highlight"><pre>atom-ID atom-type x y z q mux muy myz molecule-ID q
+</pre></div>
+</div>
+<p>Atom lines specify the (x,y,z) coordinates of atoms.  These can be
 inside or outside the simulation box.  When the data file is read,
 LAMMPS wraps coordinates outside the box back into the box for
 dimensions that are periodic.  As discussed above, if an atom is
-outside the box in a non-periodic dimension, it will be lost.
-</P>
-<P>LAMMPS always stores atom coordinates as values which are inside the
+outside the box in a non-periodic dimension, it will be lost.</p>
+<p>LAMMPS always stores atom coordinates as values which are inside the
 simulation box.  It also stores 3 flags which indicate which image of
 the simulation box (in each dimension) the atom would be in if its
 coordinates were unwrapped across periodic boundaries.  An image flag
@@ -682,85 +776,76 @@ of 0 means the atom is still inside the box when unwrapped.  A value
 of 2 means add 2 box lengths to get the unwrapped coordinate.  A value
 of -1 means subtract 1 box length to get the unwrapped coordinate.
 LAMMPS updates these flags as atoms cross periodic boundaries during
-the simulation.  The <A HREF = "dump.html">dump</A> command can output atom atom
+the simulation.  The <a class="reference internal" href="dump.html"><em>dump</em></a> command can output atom atom
 coordinates in wrapped or unwrapped form, as well as the 3 image
-flags.
-</P>
-<P>In the data file, atom lines (all lines or none of them) can
+flags.</p>
+<p>In the data file, atom lines (all lines or none of them) can
 optionally list 3 trailing integer values (nx,ny,nz), which are used
-to initialize the atom's image flags.  If nx,ny,nz values are not
+to initialize the atom&#8217;s image flags.  If nx,ny,nz values are not
 listed in the data file, LAMMPS initializes them to 0.  Note that the
-image flags are immediately updated if an atom's coordinates need to
-wrapped back into the simulation box.
-</P>
-<P>It is only important to set image flags correctly in a data file if a
+image flags are immediately updated if an atom&#8217;s coordinates need to
+wrapped back into the simulation box.</p>
+<p>It is only important to set image flags correctly in a data file if a
 simulation model relies on unwrapped coordinates for some calculation;
 otherwise they can be left unspecified.  Examples of LAMMPS commands
-that use unwrapped coordinates internally are as follows:
-</P>
-<UL><LI>Atoms in a rigid body (see <A HREF = "fix_rigid.html">fix rigid</A>, <A HREF = "fix_rigid.html">fix
-rigid/small</A>) must have consistent image flags, so that
+that use unwrapped coordinates internally are as follows:</p>
+<ul class="simple">
+<li>Atoms in a rigid body (see <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>, <a class="reference internal" href="fix_rigid.html"><em>fix rigid/small</em></a>) must have consistent image flags, so that
 when the atoms are unwrapped, they are near each other, i.e. as a
-single body. 
-
-<LI>If the <A HREF = "replicate.html">replicate</A> command is used to generate a larger
+single body.</li>
+<li>If the <a class="reference internal" href="replicate.html"><em>replicate</em></a> command is used to generate a larger
 system, image flags must be consistent for bonded atoms when the bond
 crosses a periodic boundary.  I.e. the values of the image flags
 should be different by 1 (in the appropriate dimension) for the two
-atoms in such a bond. 
-
-<LI>If you plan to <A HREF = "dump.html">dump</A> image flags and perform post-analysis
+atoms in such a bond.</li>
+<li>If you plan to <a class="reference internal" href="dump.html"><em>dump</em></a> image flags and perform post-analysis
 that will unwrap atom coordinates, it may be important that a
 continued run (restarted from a data file) begins with image flags
-that are consistent with the previous run. 
-</UL>
-<P>Atom velocities and other atom quantities not defined above are set to
-0.0 when the <I>Atoms</I> section is read.  Velocities can be set later by
-a <I>Velocities</I> section in the data file or by a
-<A HREF = "velocity.html">velocity</A> or <A HREF = "set.html">set</A> command in the input
-script.
-</P>
-<HR>
-
-<P><I>Bodies</I> section:
-</P>
-<UL><LI>one or more lines per body 
-
-<LI>first line syntax: atom-ID ninteger ndouble 
-
-<PRE>  ninteger = # of integer quantities for this particle
-  ndouble = # of floating-point quantities for this particle 
-</PRE>
-<LI>0 or more integer lines: one line for every 10 integer quantities 
-
-<LI>0 or more double lines: one line for every 10 double quantities 
-
-<LI>example: 
-
-<PRE>  12 3 6
+that are consistent with the previous run.</li>
+</ul>
+<p>Atom velocities and other atom quantities not defined above are set to
+0.0 when the <em>Atoms</em> section is read.  Velocities can be set later by
+a <em>Velocities</em> section in the data file or by a
+<a class="reference internal" href="velocity.html"><em>velocity</em></a> or <a class="reference internal" href="set.html"><em>set</em></a> command in the input
+script.</p>
+<hr class="docutils" />
+<p><em>Bodies</em> section:</p>
+<ul class="simple">
+<li>one or more lines per body</li>
+<li>first line syntax: atom-ID ninteger ndouble</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>ninteger = # of integer quantities for this particle
+  ndouble = # of floating-point quantities for this particle
+</pre></div>
+</div>
+<ul class="simple">
+<li>0 or more integer lines: one line for every 10 integer quantities</li>
+<li>0 or more double lines: one line for every 10 double quantities</li>
+<li>example:</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>12 3 6
   2 3 2
-  1.0 2.0 3.0 1.0 2.0 4.0 
-</PRE>
-<LI>example: 
-
-<PRE>  12 0 14
+  1.0 2.0 3.0 1.0 2.0 4.0
+</pre></div>
+</div>
+<ul class="simple">
+<li>example:</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>12 0 14
   1.0 2.0 3.0 1.0 2.0 4.0 1.0 2.0 3.0 1.0
-  2.0 4.0 4.0 2.0 
-</PRE>
-
-</UL>
-<P>The <I>Bodies</I> section must appear if <A HREF = "atom_style.html">atom_style body</A>
-is used and any atoms listed in the <I>Atoms</I> section have a bodyflag =
+  2.0 4.0 4.0 2.0
+</pre></div>
+</div>
+<p>The <em>Bodies</em> section must appear if <a class="reference internal" href="atom_style.html"><em>atom_style body</em></a>
+is used and any atoms listed in the <em>Atoms</em> section have a bodyflag =
 1.  The number of bodies should be specified in the header section via
-the "bodies" keyword.
-</P>
-<P>Each body can have a variable number of integer and/or floating-point
+the &#8220;bodies&#8221; keyword.</p>
+<p>Each body can have a variable number of integer and/or floating-point
 values.  The number and meaning of the values is defined by the body
-style, as described in the <A HREF = "body.html">body</A> doc page.  The body style
-is given as an argument to the <A HREF = "atom_style.html">atom_style body</A>
-command.
-</P>
-<P>The ninteger and ndouble values determine how many integer and
+style, as described in the <a class="reference internal" href="body.html"><em>body</em></a> doc page.  The body style
+is given as an argument to the <a class="reference internal" href="atom_style.html"><em>atom_style body</em></a>
+command.</p>
+<p>The ninteger and ndouble values determine how many integer and
 floating-point values are specified for this particle.  Ninteger and
 ndouble can be as large as needed and can be different for every body.
 Integer values are then listed on subsequent lines, 10 values per
@@ -769,463 +854,481 @@ line.  If the number of lines is not evenly divisible by 10, the last
 line in that group contains the remaining values, e.g. 4 values out of
 14 in the last example above, for floating-point values.  If there are
 no values of a particular type, no lines appear for that type,
-e.g. there are no integer lines in the last example above.
-</P>
-<P>The <I>Bodies</I> section must appear after the <I>Atoms</I> section.
-</P>
-<HR>
-
-<P><I>Bond Coeffs</I> section:
-</P>
-<UL><LI>one line per bond type 
-
-<LI>line syntax: ID coeffs 
-
-<PRE>  ID = bond type (1-N)
-  coeffs = list of coeffs 
-</PRE>
-<LI>example: 
-
-<PRE>  4 250 1.49 
-</PRE>
-
-</UL>
-<P>The number and meaning of the coefficients are specific to the defined
-bond style.  See the <A HREF = "bond_style.html">bond_style</A> and
-<A HREF = "bond_coeff.html">bond_coeff</A> commands for details.  Coefficients can
-also be set via the <A HREF = "bond_coeff.html">bond_coeff</A> command in the input
-script.
-</P>
-<HR>
-
-<P><I>BondAngle Coeffs</I> section:
-</P>
-<UL><LI>one line per angle type 
-
-<LI>line syntax: ID coeffs 
-
-<PRE>  ID = angle type (1-N)
-  coeffs = list of coeffs (see class 2 section of <A HREF = "angle_coeff.html">angle_coeff</A>) 
-</PRE>
-
-</UL>
-<HR>
-
-<P><I>BondBond Coeffs</I> section:
-</P>
-<UL><LI>one line per angle type 
-
-<LI>line syntax: ID coeffs 
-
-<PRE>  ID = angle type (1-N)
-  coeffs = list of coeffs (see class 2 section of <A HREF = "angle_coeff.html">angle_coeff</A>) 
-</PRE>
-
-</UL>
-<HR>
-
-<P><I>BondBond13 Coeffs</I> section:
-</P>
-<UL><LI>one line per dihedral type 
-
-<LI>line syntax: ID coeffs 
-
-<PRE>  ID = dihedral type (1-N)
-  coeffs = list of coeffs (see class 2 section of <A HREF = "dihedral_coeff.html">dihedral_coeff</A>) 
-</PRE>
-
-</UL>
-<HR>
-
-<P><I>Bonds</I> section:
-</P>
-<UL><LI>one line per bond 
-
-<LI>line syntax: ID type atom1 atom2 
-
-<PRE>  ID = bond number (1-Nbonds)
+e.g. there are no integer lines in the last example above.</p>
+<p>The <em>Bodies</em> section must appear after the <em>Atoms</em> section.</p>
+<hr class="docutils" />
+<p><em>Bond Coeffs</em> section:</p>
+<ul class="simple">
+<li>one line per bond type</li>
+<li>line syntax: ID coeffs</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>ID = bond type (1-N)
+  coeffs = list of coeffs
+</pre></div>
+</div>
+<ul class="simple">
+<li>example:</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>4 250 1.49
+</pre></div>
+</div>
+<p>The number and meaning of the coefficients are specific to the defined
+bond style.  See the <a class="reference internal" href="bond_style.html"><em>bond_style</em></a> and
+<a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> commands for details.  Coefficients can
+also be set via the <a class="reference internal" href="bond_coeff.html"><em>bond_coeff</em></a> command in the input
+script.</p>
+<hr class="docutils" />
+<p><em>BondAngle Coeffs</em> section:</p>
+<ul class="simple">
+<li>one line per angle type</li>
+<li>line syntax: ID coeffs</li>
+</ul>
+<pre class="literal-block">
+ID = angle type (1-N)
+  coeffs = list of coeffs (see class 2 section of <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>)
+</pre>
+<hr class="docutils" />
+<p><em>BondBond Coeffs</em> section:</p>
+<ul class="simple">
+<li>one line per angle type</li>
+<li>line syntax: ID coeffs</li>
+</ul>
+<pre class="literal-block">
+ID = angle type (1-N)
+  coeffs = list of coeffs (see class 2 section of <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>)
+</pre>
+<hr class="docutils" />
+<p><em>BondBond13 Coeffs</em> section:</p>
+<ul class="simple">
+<li>one line per dihedral type</li>
+<li>line syntax: ID coeffs</li>
+</ul>
+<pre class="literal-block">
+ID = dihedral type (1-N)
+  coeffs = list of coeffs (see class 2 section of <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>)
+</pre>
+<hr class="docutils" />
+<p><em>Bonds</em> section:</p>
+<ul class="simple">
+<li>one line per bond</li>
+<li>line syntax: ID type atom1 atom2</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>ID = bond number (1-Nbonds)
   type = bond type (1-Nbondtype)
-  atom1,atom2 = IDs of 1st,2nd atoms in bond 
-</PRE>
-<LI>example: 
-
-<PRE>  12 3 17 29 
-</PRE>
-
-</UL>
-<P>The <I>Bonds</I> section must appear after the <I>Atoms</I> section.  All values
-in this section must be integers (1, not 1.0).
-</P>
-<HR>
-
-<P><I>Dihedral Coeffs</I> section:
-</P>
-<UL><LI>one line per dihedral type 
-
-<LI>line syntax: ID coeffs 
-
-<PRE>  ID = dihedral type (1-N)
-  coeffs = list of coeffs 
-</PRE>
-<LI>example: 
-
-<PRE>  3 0.6 1 0 1 
-</PRE>
-
-</UL>
-<P>The number and meaning of the coefficients are specific to the defined
-dihedral style.  See the <A HREF = "dihedral_style.html">dihedral_style</A> and
-<A HREF = "dihedral_coeff.html">dihedral_coeff</A> commands for details.
+  atom1,atom2 = IDs of 1st,2nd atoms in bond
+</pre></div>
+</div>
+<ul class="simple">
+<li>example:</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>12 3 17 29
+</pre></div>
+</div>
+<p>The <em>Bonds</em> section must appear after the <em>Atoms</em> section.  All values
+in this section must be integers (1, not 1.0).</p>
+<hr class="docutils" />
+<p><em>Dihedral Coeffs</em> section:</p>
+<ul class="simple">
+<li>one line per dihedral type</li>
+<li>line syntax: ID coeffs</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>ID = dihedral type (1-N)
+  coeffs = list of coeffs
+</pre></div>
+</div>
+<ul class="simple">
+<li>example:</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>3 0.6 1 0 1
+</pre></div>
+</div>
+<p>The number and meaning of the coefficients are specific to the defined
+dihedral style.  See the <a class="reference internal" href="dihedral_style.html"><em>dihedral_style</em></a> and
+<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> commands for details.
 Coefficients can also be set via the
-<A HREF = "dihedral_coeff.html">dihedral_coeff</A> command in the input script.
-</P>
-<HR>
-
-<P><I>Dihedrals</I> section:
-</P>
-<UL><LI>one line per dihedral 
-
-<LI>line syntax: ID type atom1 atom2 atom3 atom4 
-
-<PRE>  ID = number of dihedral (1-Ndihedrals)
+<a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a> command in the input script.</p>
+<hr class="docutils" />
+<p><em>Dihedrals</em> section:</p>
+<ul class="simple">
+<li>one line per dihedral</li>
+<li>line syntax: ID type atom1 atom2 atom3 atom4</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>ID = number of dihedral (1-Ndihedrals)
   type = dihedral type (1-Ndihedraltype)
-  atom1,atom2,atom3,atom4 = IDs of 1st,2nd,3rd,4th atoms in dihedral 
-</PRE>
-<LI>example: 
-
-<PRE>  12 4 17 29 30 21 
-</PRE>
-
-</UL>
-<P>The 4 atoms are ordered linearly within the dihedral.  The <I>Dihedrals</I>
-section must appear after the <I>Atoms</I> section.  All values in this
-section must be integers (1, not 1.0).
-</P>
-<HR>
-
-<P><I>Ellipsoids</I> section:
-</P>
-<UL><LI>one line per ellipsoid 
-
-<LI>line syntax: atom-ID shapex shapey shapez quatw quati quatj quatk 
-
-<PRE>  atom-ID = ID of atom which is an ellipsoid
+  atom1,atom2,atom3,atom4 = IDs of 1st,2nd,3rd,4th atoms in dihedral
+</pre></div>
+</div>
+<ul class="simple">
+<li>example:</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>12 4 17 29 30 21
+</pre></div>
+</div>
+<p>The 4 atoms are ordered linearly within the dihedral.  The <em>Dihedrals</em>
+section must appear after the <em>Atoms</em> section.  All values in this
+section must be integers (1, not 1.0).</p>
+<hr class="docutils" />
+<p><em>Ellipsoids</em> section:</p>
+<ul class="simple">
+<li>one line per ellipsoid</li>
+<li>line syntax: atom-ID shapex shapey shapez quatw quati quatj quatk</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>atom-ID = ID of atom which is an ellipsoid
   shapex,shapey,shapez = 3 diameters of ellipsoid (distance units)
-  quatw,quati,quatj,quatk = quaternion components for orientation of atom 
-</PRE>
-<LI>example: 
-
-<PRE>  12 1 2 1 1 0 0 0 
-</PRE>
-
-</UL>
-<P>The <I>Ellipsoids</I> section must appear if <A HREF = "atom_style.html">atom_style
-ellipsoid</A> is used and any atoms are listed in the
-<I>Atoms</I> section with an ellipsoidflag = 1.  The number of ellipsoids
-should be specified in the header section via the "ellipsoids"
-keyword.
-</P>
-<P>The 3 shape values specify the 3 diameters or aspect ratios of a
+  quatw,quati,quatj,quatk = quaternion components for orientation of atom
+</pre></div>
+</div>
+<ul class="simple">
+<li>example:</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>12 1 2 1 1 0 0 0
+</pre></div>
+</div>
+<p>The <em>Ellipsoids</em> section must appear if <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a> is used and any atoms are listed in the
+<em>Atoms</em> section with an ellipsoidflag = 1.  The number of ellipsoids
+should be specified in the header section via the &#8220;ellipsoids&#8221;
+keyword.</p>
+<p>The 3 shape values specify the 3 diameters or aspect ratios of a
 finite-size ellipsoidal particle, when it is oriented along the 3
-coordinate axes.  They must all be non-zero values.
-</P>
-<P>The values <I>quatw</I>, <I>quati</I>, <I>quatj</I>, and <I>quatk</I> set the orientation
+coordinate axes.  They must all be non-zero values.</p>
+<p>The values <em>quatw</em>, <em>quati</em>, <em>quatj</em>, and <em>quatk</em> set the orientation
 of the atom as a quaternion (4-vector).  Note that the shape
 attributes specify the aspect ratios of an ellipsoidal particle, which
-is oriented by default with its x-axis along the simulation box's
+is oriented by default with its x-axis along the simulation box&#8217;s
 x-axis, and similarly for y and z.  If this body is rotated (via the
 right-hand rule) by an angle theta around a unit vector (a,b,c), then
 the quaternion that represents its new orientation is given by
 (cos(theta/2), a*sin(theta/2), b*sin(theta/2), c*sin(theta/2)).  These
 4 components are quatw, quati, quatj, and quatk as specified above.
-LAMMPS normalizes each atom's quaternion in case (a,b,c) is not
-specified as a unit vector.
-</P>
-<P>The <I>Ellipsoids</I> section must appear after the <I>Atoms</I> section.
-</P>
-<HR>
-
-<P><I>EndBondTorsion Coeffs</I> section:
-</P>
-<UL><LI>one line per dihedral type 
-
-<LI>line syntax: ID coeffs 
-
-<PRE>  ID = dihedral type (1-N)
-  coeffs = list of coeffs (see class 2 section of <A HREF = "dihedral_coeff.html">dihedral_coeff</A>) 
-</PRE>
-
-</UL>
-<HR>
-
-<P><I>Improper Coeffs</I> section:
-</P>
-<UL><LI>one line per improper type 
-
-<LI>line syntax: ID coeffs 
-
-<PRE>  ID = improper type (1-N)
-  coeffs = list of coeffs 
-</PRE>
-<LI>example: 
-
-<PRE>  2 20 0.0548311 
-</PRE>
-
-</UL>
-<P>The number and meaning of the coefficients are specific to the defined
-improper style.  See the <A HREF = "improper_style.html">improper_style</A> and
-<A HREF = "improper_coeff.html">improper_coeff</A> commands for details.
+LAMMPS normalizes each atom&#8217;s quaternion in case (a,b,c) is not
+specified as a unit vector.</p>
+<p>The <em>Ellipsoids</em> section must appear after the <em>Atoms</em> section.</p>
+<hr class="docutils" />
+<p><em>EndBondTorsion Coeffs</em> section:</p>
+<ul class="simple">
+<li>one line per dihedral type</li>
+<li>line syntax: ID coeffs</li>
+</ul>
+<pre class="literal-block">
+ID = dihedral type (1-N)
+  coeffs = list of coeffs (see class 2 section of <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>)
+</pre>
+<hr class="docutils" />
+<p><em>Improper Coeffs</em> section:</p>
+<ul class="simple">
+<li>one line per improper type</li>
+<li>line syntax: ID coeffs</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>ID = improper type (1-N)
+  coeffs = list of coeffs
+</pre></div>
+</div>
+<ul class="simple">
+<li>example:</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>2 20 0.0548311
+</pre></div>
+</div>
+<p>The number and meaning of the coefficients are specific to the defined
+improper style.  See the <a class="reference internal" href="improper_style.html"><em>improper_style</em></a> and
+<a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a> commands for details.
 Coefficients can also be set via the
-<A HREF = "improper_coeff.html">improper_coeff</A> command in the input script.
-</P>
-<HR>
-
-<P><I>Impropers</I> section:
-</P>
-<UL><LI>one line per improper 
-
-<LI>line syntax: ID type atom1 atom2 atom3 atom4 
-
-<PRE>  ID = number of improper (1-Nimpropers)
+<a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a> command in the input script.</p>
+<hr class="docutils" />
+<p><em>Impropers</em> section:</p>
+<ul class="simple">
+<li>one line per improper</li>
+<li>line syntax: ID type atom1 atom2 atom3 atom4</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>ID = number of improper (1-Nimpropers)
   type = improper type (1-Nimpropertype)
-  atom1,atom2,atom3,atom4 = IDs of 1st,2nd,3rd,4th atoms in improper 
-</PRE>
-<LI>example: 
-
-<PRE>  12 3 17 29 13 100 
-</PRE>
-
-</UL>
-<P>The ordering of the 4 atoms determines the definition of the improper
-angle used in the formula for each <A HREF = "improper_style.html">improper
-style</A>.  See the doc pages for individual styles
-for details.
-</P>
-<P>The <I>Impropers</I> section must appear after the <I>Atoms</I> section.  All
-values in this section must be integers (1, not 1.0).
-</P>
-<HR>
-
-<P><I>Lines</I> section:
-</P>
-<UL><LI>one line per line segment 
-
-<LI>line syntax: atom-ID x1 y1 x2 y2 
-
-<PRE>  atom-ID = ID of atom which is a line segment
+  atom1,atom2,atom3,atom4 = IDs of 1st,2nd,3rd,4th atoms in improper
+</pre></div>
+</div>
+<ul class="simple">
+<li>example:</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>12 3 17 29 13 100
+</pre></div>
+</div>
+<p>The ordering of the 4 atoms determines the definition of the improper
+angle used in the formula for each <a class="reference internal" href="improper_style.html"><em>improper style</em></a>.  See the doc pages for individual styles
+for details.</p>
+<p>The <em>Impropers</em> section must appear after the <em>Atoms</em> section.  All
+values in this section must be integers (1, not 1.0).</p>
+<hr class="docutils" />
+<p><em>Lines</em> section:</p>
+<ul class="simple">
+<li>one line per line segment</li>
+<li>line syntax: atom-ID x1 y1 x2 y2</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>atom-ID = ID of atom which is a line segment
   x1,y1 = 1st end point
-  x2,y2 = 2nd end point 
-</PRE>
-<LI>example: 
-
-<PRE>  12 1.0 0.0 2.0 0.0 
-</PRE>
-
-</UL>
-<P>The <I>Lines</I> section must appear if <A HREF = "atom_style.html">atom_style line</A>
-is used and any atoms are listed in the <I>Atoms</I> section with a
+  x2,y2 = 2nd end point
+</pre></div>
+</div>
+<ul class="simple">
+<li>example:</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>12 1.0 0.0 2.0 0.0
+</pre></div>
+</div>
+<p>The <em>Lines</em> section must appear if <a class="reference internal" href="atom_style.html"><em>atom_style line</em></a>
+is used and any atoms are listed in the <em>Atoms</em> section with a
 lineflag = 1.  The number of lines should be specified in the header
-section via the "lines" keyword.
-</P>
-<P>The 2 end points are the end points of the line segment.  The ordering
+section via the &#8220;lines&#8221; keyword.</p>
+<p>The 2 end points are the end points of the line segment.  The ordering
 of the 2 points should be such that using a right-hand rule to cross
 the line segment with a unit vector in the +z direction, gives an
-"outward" normal vector perpendicular to the line segment.
+&#8220;outward&#8221; normal vector perpendicular to the line segment.
 I.e. normal = (c2-c1) x (0,0,1).  This orientation may be important
-for defining some interactions.
-</P>
-<P>The <I>Lines</I> section must appear after the <I>Atoms</I> section.
-</P>
-<HR>
-
-<P><I>Masses</I> section:
-</P>
-<UL><LI>one line per atom type 
-
-<LI>line syntax: ID mass 
-
-<PRE>  ID = atom type (1-N)
-  mass = mass value 
-</PRE>
-<LI>example: 
-
-<PRE>  3 1.01 
-</PRE>
-
-</UL>
-<P>This defines the mass of each atom type.  This can also be set via the
-<A HREF = "mass.html">mass</A> command in the input script.  This section cannot be
+for defining some interactions.</p>
+<p>The <em>Lines</em> section must appear after the <em>Atoms</em> section.</p>
+<hr class="docutils" />
+<p><em>Masses</em> section:</p>
+<ul class="simple">
+<li>one line per atom type</li>
+<li>line syntax: ID mass</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>ID = atom type (1-N)
+  mass = mass value
+</pre></div>
+</div>
+<ul class="simple">
+<li>example:</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>3 1.01
+</pre></div>
+</div>
+<p>This defines the mass of each atom type.  This can also be set via the
+<a class="reference internal" href="mass.html"><em>mass</em></a> command in the input script.  This section cannot be
 used for atom styles that define a mass for individual atoms -
-e.g. <A HREF = "atom_style.html">atom_style sphere</A>.
-</P>
-<HR>
-
-<P><I>MiddleBondTorsion Coeffs</I> section:
-</P>
-<UL><LI>one line per dihedral type 
-
-<LI>line syntax: ID coeffs 
-
-<PRE>  ID = dihedral type (1-N)
-  coeffs = list of coeffs (see class 2 section of <A HREF = "dihedral_coeff.html">dihedral_coeff</A>) 
-</PRE>
-
-</UL>
-<HR>
-
-<P><I>Pair Coeffs</I> section:
-</P>
-<UL><LI>one line per atom type 
-
-<LI>line syntax: ID coeffs 
-
-<PRE>  ID = atom type (1-N)
-  coeffs = list of coeffs 
-</PRE>
-<LI>example: 
-
-<PRE>  3 0.022 2.35197 0.022 2.35197 
-</PRE>
-
-</UL>
-<P>The number and meaning of the coefficients are specific to the defined
-pair style.  See the <A HREF = "pair_style.html">pair_style</A> and
-<A HREF = "pair_coeff.html">pair_coeff</A> commands for details.  Since pair
+e.g. <a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a>.</p>
+<hr class="docutils" />
+<p><em>MiddleBondTorsion Coeffs</em> section:</p>
+<ul class="simple">
+<li>one line per dihedral type</li>
+<li>line syntax: ID coeffs</li>
+</ul>
+<pre class="literal-block">
+ID = dihedral type (1-N)
+  coeffs = list of coeffs (see class 2 section of <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>)
+</pre>
+<hr class="docutils" />
+<p><em>Pair Coeffs</em> section:</p>
+<ul class="simple">
+<li>one line per atom type</li>
+<li>line syntax: ID coeffs</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>ID = atom type (1-N)
+  coeffs = list of coeffs
+</pre></div>
+</div>
+<ul class="simple">
+<li>example:</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>3 0.022 2.35197 0.022 2.35197
+</pre></div>
+</div>
+<p>The number and meaning of the coefficients are specific to the defined
+pair style.  See the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> and
+<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> commands for details.  Since pair
 coefficients for types I != J are not specified, these will be
-generated automatically by the pair style's mixing rule.  See the
-individual pair_style doc pages and the <A HREF = "pair_modify.html">pair_modify
-mix</A> command for details.  Pair coefficients can also
-be set via the <A HREF = "pair_coeff.html">pair_coeff</A> command in the input
-script.
-</P>
-<HR>
-
-<P><I>PairIJ Coeffs</I> section:
-</P>
-<UL><LI>one line per pair of atom types for all I,J with I <= J 
-
-<LI>line syntax: ID1 ID2 coeffs 
-
-<PRE>  ID1 = atom type I = 1-N
-  ID2 = atom type J = I-N, with I <= J
-  coeffs = list of coeffs 
-</PRE>
-<LI>examples: 
-
-<PRE>  3 3 0.022 2.35197 0.022 2.35197
-  3 5 0.022 2.35197 0.022 2.35197 
-</PRE>
-
-</UL>
-<P>This section must have N*(N+1)/2 lines where N = # of atom types.  The
+generated automatically by the pair style&#8217;s mixing rule.  See the
+individual pair_style doc pages and the <a class="reference internal" href="pair_modify.html"><em>pair_modify mix</em></a> command for details.  Pair coefficients can also
+be set via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command in the input
+script.</p>
+<hr class="docutils" />
+<p><em>PairIJ Coeffs</em> section:</p>
+<ul class="simple">
+<li>one line per pair of atom types for all I,J with I &lt;= J</li>
+<li>line syntax: ID1 ID2 coeffs</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>ID1 = atom type I = 1-N
+  ID2 = atom type J = I-N, with I &lt;= J
+  coeffs = list of coeffs
+</pre></div>
+</div>
+<ul class="simple">
+<li>examples:</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>3 3 0.022 2.35197 0.022 2.35197
+  3 5 0.022 2.35197 0.022 2.35197
+</pre></div>
+</div>
+<p>This section must have N*(N+1)/2 lines where N = # of atom types.  The
 number and meaning of the coefficients are specific to the defined
-pair style.  See the <A HREF = "pair_style.html">pair_style</A> and
-<A HREF = "pair_coeff.html">pair_coeff</A> commands for details.  Since pair
+pair style.  See the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> and
+<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> commands for details.  Since pair
 coefficients for types I != J are all specified, these values will
 turn off the default mixing rule defined by the pair style.  See the
-individual pair_style doc pages and the <A HREF = "pair_modify.html">pair_modify
-mix</A> command for details.  Pair coefficients can also
-be set via the <A HREF = "pair_coeff.html">pair_coeff</A> command in the input
-script.
-</P>
-<HR>
-
-<P><I>Triangles</I> section:
-</P>
-<UL><LI>one line per triangle 
-
-<LI>line syntax: atom-ID x1 y1 x2 y2 
-
-<PRE>  atom-ID = ID of atom which is a line segment
+individual pair_style doc pages and the <a class="reference internal" href="pair_modify.html"><em>pair_modify mix</em></a> command for details.  Pair coefficients can also
+be set via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command in the input
+script.</p>
+<hr class="docutils" />
+<p><em>Triangles</em> section:</p>
+<ul class="simple">
+<li>one line per triangle</li>
+<li>line syntax: atom-ID x1 y1 x2 y2</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>atom-ID = ID of atom which is a line segment
   x1,y1,z1 = 1st corner point
   x2,y2,z2 = 2nd corner point
-  x3,y3,z3 = 3rd corner point 
-</PRE>
-<LI>example: 
-
-<PRE>  12 0.0 0.0 0.0 2.0 0.0 1.0 0.0 2.0 1.0 
-</PRE>
-
-</UL>
-<P>The <I>Triangles</I> section must appear if <A HREF = "atom_style.html">atom_style
-tri</A> is used and any atoms are listed in the <I>Atoms</I>
+  x3,y3,z3 = 3rd corner point
+</pre></div>
+</div>
+<ul class="simple">
+<li>example:</li>
+</ul>
+<div class="highlight-python"><div class="highlight"><pre>12 0.0 0.0 0.0 2.0 0.0 1.0 0.0 2.0 1.0
+</pre></div>
+</div>
+<p>The <em>Triangles</em> section must appear if <a class="reference internal" href="atom_style.html"><em>atom_style tri</em></a> is used and any atoms are listed in the <em>Atoms</em>
 section with a triangleflag = 1.  The number of lines should be
-specified in the header section via the "triangles" keyword.
-</P>
-<P>The 3 corner points are the corner points of the triangle.  The
+specified in the header section via the &#8220;triangles&#8221; keyword.</p>
+<p>The 3 corner points are the corner points of the triangle.  The
 ordering of the 3 points should be such that using a right-hand rule
-to go from point1 to point2 to point3 gives an "outward" normal vector
+to go from point1 to point2 to point3 gives an &#8220;outward&#8221; normal vector
 to the face of the triangle.  I.e. normal = (c2-c1) x (c3-c1).  This
-orientation may be important for defining some interactions.
-</P>
-<P>The <I>Triangles</I> section must appear after the <I>Atoms</I> section.
-</P>
-<HR>
-
-<P><I>Velocities</I> section:
-</P>
-<UL><LI>one line per atom
-<LI>line syntax: depends on atom style 
-</UL>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD >all styles except those listed</TD><TD > atom-ID vx vy vz</TD></TR>
-<TR><TD >electron</TD><TD > atom-ID vx vy vz ervel</TD></TR>
-<TR><TD >ellipsoid</TD><TD > atom-ID vx vy vz lx ly lz</TD></TR>
-<TR><TD >sphere</TD><TD > atom-ID vx vy vz wx wy wz</TD></TR>
-<TR><TD >hybrid</TD><TD > atom-ID vx vy vz sub-style1 sub-style2 ... 
-</TD></TR></TABLE></DIV>
-
-<P>where the keywords have these meanings:
-</P>
-<P>vx,vy,vz = translational velocity of atom
+orientation may be important for defining some interactions.</p>
+<p>The <em>Triangles</em> section must appear after the <em>Atoms</em> section.</p>
+<hr class="docutils" />
+<p><em>Velocities</em> section:</p>
+<ul class="simple">
+<li>one line per atom</li>
+<li>line syntax: depends on atom style</li>
+</ul>
+<table border="1" class="docutils">
+<colgroup>
+<col width="42%" />
+<col width="58%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>all styles except those listed</td>
+<td>atom-ID vx vy vz</td>
+</tr>
+<tr class="row-even"><td>electron</td>
+<td>atom-ID vx vy vz ervel</td>
+</tr>
+<tr class="row-odd"><td>ellipsoid</td>
+<td>atom-ID vx vy vz lx ly lz</td>
+</tr>
+<tr class="row-even"><td>sphere</td>
+<td>atom-ID vx vy vz wx wy wz</td>
+</tr>
+<tr class="row-odd"><td>hybrid</td>
+<td>atom-ID vx vy vz sub-style1 sub-style2 ...</td>
+</tr>
+</tbody>
+</table>
+<p>where the keywords have these meanings:</p>
+<p>vx,vy,vz = translational velocity of atom
 lx,ly,lz = angular momentum of aspherical atom
 wx,wy,wz = angular velocity of spherical atom
-ervel = electron radial velocity (0 for fixed-core):ul
-</P>
-<P>The velocity lines can appear in any order.  This section can only be
-used after an <I>Atoms</I> section.  This is because the <I>Atoms</I> section
+ervel = electron radial velocity (0 for fixed-core):ul</p>
+<p>The velocity lines can appear in any order.  This section can only be
+used after an <em>Atoms</em> section.  This is because the <em>Atoms</em> section
 must have assigned a unique atom ID to each atom so that velocities
-can be assigned to them.
-</P>
-<P>Vx, vy, vz, and ervel are in <A HREF = "units.html">units</A> of velocity.  Lx, ly,
+can be assigned to them.</p>
+<p>Vx, vy, vz, and ervel are in <a class="reference internal" href="units.html"><em>units</em></a> of velocity.  Lx, ly,
 lz are in units of angular momentum (distance-velocity-mass).  Wx, Wy,
-Wz are in units of angular velocity (radians/time).
-</P>
-<P>For atom_style hybrid, following the 4 initial values (ID,vx,vy,vz),
+Wz are in units of angular velocity (radians/time).</p>
+<p>For atom_style hybrid, following the 4 initial values (ID,vx,vy,vz),
 specific values for each sub-style must be listed.  The order of the
 sub-styles is the same as they were listed in the
-<A HREF = "atom_style.html">atom_style</A> command.  The sub-style specific values
+<a class="reference internal" href="atom_style.html"><em>atom_style</em></a> command.  The sub-style specific values
 are those that are not the 5 standard ones (ID,vx,vy,vz).  For
-example, for the "sphere" sub-style, "wx", "wy", "wz" values would
+example, for the &#8220;sphere&#8221; sub-style, &#8220;wx&#8221;, &#8220;wy&#8221;, &#8220;wz&#8221; values would
 appear.  These are listed in the same order they appear as listed
-above.  Thus if
-</P>
-<PRE>atom_style hybrid electron sphere 
-</PRE>
-<P>were used in the input script, each velocity line would have these
-fields:
-</P>
-<PRE>atom-ID vx vy vz ervel wx wy wz 
-</PRE>
-<P>Translational velocities can also be set by the
-<A HREF = "velocity.html">velocity</A> command in the input script.
-</P>
-<HR>
+above.  Thus if</p>
+<div class="highlight-python"><div class="highlight"><pre>atom_style hybrid electron sphere
+</pre></div>
+</div>
+<p>were used in the input script, each velocity line would have these
+fields:</p>
+<div class="highlight-python"><div class="highlight"><pre>atom-ID vx vy vz ervel wx wy wz
+</pre></div>
+</div>
+<p>Translational velocities can also be set by the
+<a class="reference internal" href="velocity.html"><em>velocity</em></a> command in the input script.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>To read gzipped data files, you must compile LAMMPS with the
+-DLAMMPS_GZIP option - see the <a class="reference internal" href="Section_start.html#start-2"><span>Making LAMMPS</span></a> section of the documentation.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="read_dump.html"><em>read_dump</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>,
+<a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>, <a class="reference internal" href="write_data.html"><em>write_data</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The default for all the <em>extra</em> keywords is 0.</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>To read gzipped data files, you must compile LAMMPS with the
--DLAMMPS_GZIP option - see the <A HREF = "Section_start.html#start_2">Making
-LAMMPS</A> section of the documentation.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "read_dump.html">read_dump</A>, <A HREF = "read_restart.html">read_restart</A>,
-<A HREF = "create_atoms.html">create_atoms</A>, <A HREF = "write_data.html">write_data</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The default for all the <I>extra</I> keywords is 0.
-</P>
-</HTML>
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
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\ No newline at end of file
diff --git a/doc/read_dump.html b/doc/read_dump.html
index 3f1a8b124c..e986e9e9f9 100644
--- a/doc/read_dump.html
+++ b/doc/read_dump.html
@@ -1,268 +1,351 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
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+  
+  <title>read_dump command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
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+
+    
+    <nav data-toggle="wy-nav-shift" class="wy-nav-side">
+      <div class="wy-side-nav-search">
+        
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+        
+          <a href="Manual.html" class="icon icon-home"> LAMMPS
+        
+
+        
+        </a>
+
+        
+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
+    <input type="hidden" name="check_keywords" value="yes" />
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+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
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-
-
-<HR>
-
-<H3>read_dump command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>read_dump file Nstep field1 field2 ... keyword values ... 
-</PRE>
-<UL><LI>file = name of dump file to read 
-
-<LI>Nstep = snapshot timestep to read from file 
-
-<LI>one or more fields may be appended 
-
-<PRE>field = <I>x</I> or <I>y</I> or <I>z</I> or <I>vx</I> or <I>vy</I> or <I>vz</I> or <I>q</I> or <I>ix</I> or <I>iy</I> or <I>iz</I>
-  <I>x</I>,<I>y</I>,<I>z</I> = atom coordinates
-  <I>vx</I>,<I>vy</I>,<I>vz</I> = velocity components
-  <I>q</I> = charge
-  <I>ix</I>,<I>iy</I>,<I>iz</I> = image flags in each dimension 
-</PRE>
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>box</I> or <I>replace</I> or <I>purge</I> or <I>trim</I> or <I>add</I> or <I>label</I> or <I>scaled</I> or <I>wrapped</I> or <I>format</I> 
-
-<PRE>  <I>box</I> value = <I>yes</I> or <I>no</I> = replace simulation box with dump box
-  <I>replace</I> value = <I>yes</I> or <I>no</I> = overwrite atoms with dump atoms
-  <I>purge</I> value = <I>yes</I> or <I>no</I> = delete all atoms before adding dump atoms
-  <I>trim</I> value = <I>yes</I> or <I>no</I> = trim atoms not in dump snapshot
-  <I>add</I> value = <I>yes</I> or <I>no</I> = add new dump atoms to system
-  <I>label</I> value = field column
-    field = one of the listed fields or <I>id</I> or <I>type</I>
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>read_dump command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
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+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="read-dump-command">
+<span id="index-0"></span><h1>read_dump command<a class="headerlink" href="#read-dump-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>read_dump file Nstep field1 field2 ... keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>file = name of dump file to read</li>
+<li>Nstep = snapshot timestep to read from file</li>
+<li>one or more fields may be appended</li>
+</ul>
+<pre class="literal-block">
+field = <em>x</em> or <em>y</em> or <em>z</em> or <em>vx</em> or <em>vy</em> or <em>vz</em> or <em>q</em> or <em>ix</em> or <em>iy</em> or <em>iz</em>
+  <em>x</em>,*y*,*z* = atom coordinates
+  <em>vx</em>,*vy*,*vz* = velocity components
+  <em>q</em> = charge
+  <em>ix</em>,*iy*,*iz* = image flags in each dimension
+</pre>
+<ul class="simple">
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>box</em> or <em>replace</em> or <em>purge</em> or <em>trim</em> or <em>add</em> or <em>label</em> or <em>scaled</em> or <em>wrapped</em> or <em>format</em></li>
+</ul>
+<pre class="literal-block">
+<em>box</em> value = <em>yes</em> or <em>no</em> = replace simulation box with dump box
+  <em>replace</em> value = <em>yes</em> or <em>no</em> = overwrite atoms with dump atoms
+  <em>purge</em> value = <em>yes</em> or <em>no</em> = delete all atoms before adding dump atoms
+  <em>trim</em> value = <em>yes</em> or <em>no</em> = trim atoms not in dump snapshot
+  <em>add</em> value = <em>yes</em> or <em>no</em> = add new dump atoms to system
+  <em>label</em> value = field column
+    field = one of the listed fields or <em>id</em> or <em>type</em>
     column = label on corresponding column in dump file
-  <I>scaled</I> value = <I>yes</I> or <I>no</I> = coords in dump file are scaled/unscaled
-  <I>wrapped</I> value = <I>yes</I> or <I>no</I> = coords in dump file are wrapped/unwrapped
-  <I>format</I> values = format of dump file, must be last keyword if used
-    <I>native</I> = native LAMMPS dump file
-    <I>xyz</I> = XYZ file
-    <I>molfile</I> style path = VMD molfile plugin interface
-      style = <I>dcd</I> or <I>xyz</I> or others supported by molfile plugins
-      path = optional path for location of molfile plugins 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>read_dump dump.file 5000 x y z
+  <em>scaled</em> value = <em>yes</em> or <em>no</em> = coords in dump file are scaled/unscaled
+  <em>wrapped</em> value = <em>yes</em> or <em>no</em> = coords in dump file are wrapped/unwrapped
+  <em>format</em> values = format of dump file, must be last keyword if used
+    <em>native</em> = native LAMMPS dump file
+    <em>xyz</em> = XYZ file
+    <em>molfile</em> style path = VMD molfile plugin interface
+      style = <em>dcd</em> or <em>xyz</em> or others supported by molfile plugins
+      path = optional path for location of molfile plugins
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>read_dump dump.file 5000 x y z
 read_dump dump.xyz 5 x y z box no format xyz
-read_dump dump.xyz 10 x y z box no format molfile xyz "../plugins"
+read_dump dump.xyz 10 x y z box no format molfile xyz &quot;../plugins&quot;
 read_dump dump.dcd 0 x y z box yes format molfile dcd
 read_dump dump.file 1000 x y z vx vy vz box yes format molfile lammpstrj /usr/local/lib/vmd/plugins/LINUXAMD64/plugins/molfile
 read_dump dump.file 5000 x y vx vy trim yes
-read_dump ../run7/dump.file.gz 10000 x y z box yes 
+read_dump ../run7/dump.file.gz 10000 x y z box yes
 read_dump dump.xyz 10 x y z box no format molfile xyz ../plugins
 read_dump dump.dcd 0 x y z format molfile dcd
-read_dump dump.file 1000 x y z vx vy vz format molfile lammpstrj /usr/local/lib/vmd/plugins/LINUXAMD64/plugins/molfile 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Read atom information from a dump file to overwrite the current atom
+read_dump dump.file 1000 x y z vx vy vz format molfile lammpstrj /usr/local/lib/vmd/plugins/LINUXAMD64/plugins/molfile
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Read atom information from a dump file to overwrite the current atom
 coordinates, and optionally the atom velocities and image flags and
 the simluation box dimensions.  This is useful for restarting a run
 from a particular snapshot in a dump file.  See the
-<A HREF = "read_restart.html">read_restart</A> and <A HREF = "read_data.html">read_data</A>
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> and <a class="reference internal" href="read_data.html"><em>read_data</em></a>
 commands for alternative methods to do this.  Also see the
-<A HREF = "rerun.html">rerun</A> command for a means of reading multiple snapshots
-from a dump file.
-</P>
-<P>Note that a simulation box must already be defined before using the
+<a class="reference internal" href="rerun.html"><em>rerun</em></a> command for a means of reading multiple snapshots
+from a dump file.</p>
+<p>Note that a simulation box must already be defined before using the
 read_dump command.  This can be done by the
-<A HREF = "create_box.html">create_box</A>, <A HREF = "read_data.html">read_data</A>, or
-<A HREF = "read_restart.html">read_restart</A> commands.  The read_dump command can
-reset the simulation box dimensions, as explained below.
-</P>
-<P>Also note that reading per-atom information from a dump snapshot is
+<a class="reference internal" href="create_box.html"><em>create_box</em></a>, <a class="reference internal" href="read_data.html"><em>read_data</em></a>, or
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands.  The read_dump command can
+reset the simulation box dimensions, as explained below.</p>
+<p>Also note that reading per-atom information from a dump snapshot is
 limited to the atom coordinates, velocities and image flags, as
 explained below.  Other atom properties, which may be necessary to run
 a valid simulation, such as atom charge, or bond topology information
 for a molecular system, are not read from (or even contained in) dump
 files.  Thus this auxiliary information should be defined in the usual
-way, e.g. in a data file read in by a <A HREF = "read_data.html">read_data</A>
-command, before using the read_dump command, or by the <A HREF = "set.html">set</A>
-command, after the dump snapshot is read.
-</P>
-<HR>
-
-<P>If the dump filename specified as <I>file</I> ends with ".gz", the dump
+way, e.g. in a data file read in by a <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+command, before using the read_dump command, or by the <a class="reference internal" href="set.html"><em>set</em></a>
+command, after the dump snapshot is read.</p>
+<hr class="docutils" />
+<p>If the dump filename specified as <em>file</em> ends with &#8221;.gz&#8221;, the dump
 file is read in gzipped format.  You cannot (yet) read a dump file
-that was written in binary format with a ".bin" suffix, or to multiple
-files via the "%" option in the dump file name.  See the
-<A HREF = "dump.html">dump</A> command for details.
-</P>
-<P>The format of the dump file is selected through the <I>format</I> keyword.
+that was written in binary format with a &#8221;.bin&#8221; suffix, or to multiple
+files via the &#8220;%&#8221; option in the dump file name.  See the
+<a class="reference internal" href="dump.html"><em>dump</em></a> command for details.</p>
+<p>The format of the dump file is selected through the <em>format</em> keyword.
 If specified, it must be the last keyword used, since all remaining
-arguments are passed on to the dump reader.  The <I>native</I> format is
-for native LAMMPS dump files, written with a <A HREF = "dump.html">dump atom</A> or
-<A HREF = "dump.html">dump custom</A> command.  The <I>xyz</I> format is for generic XYZ
-formatted dump files.  These formats take no additional values.
-</P>
-<P>The <I>molfile</I> format supports reading data through using the <A HREF = "vmd">VMD</A>
+arguments are passed on to the dump reader.  The <em>native</em> format is
+for native LAMMPS dump files, written with a <a class="reference internal" href="dump.html"><em>dump atom</em></a> or
+<a class="reference internal" href="dump.html"><em>dump custom</em></a> command.  The <em>xyz</em> format is for generic XYZ
+formatted dump files.  These formats take no additional values.</p>
+<p>The <em>molfile</em> format supports reading data through using the <a class="reference external" href="vmd">VMD</a>
 molfile plugin interface. This dump reader format is only available,
 if the USER-MOLFILE package has been installed when compiling
-LAMMPS.
-</P>
-<P>The <I>molfile</I> format takes one or two additional values.  The <I>style</I>
+LAMMPS.</p>
+<p>The <em>molfile</em> format takes one or two additional values.  The <em>style</em>
 value determines the file format to be used and can be any format that
 the molfile plugins support, such as DCD or XYZ.  Note that DCD dump
-files can be written by LAMMPS via the <A HREF = "dump.html">dump dcd</A> command.
-The <I>path</I> value specifies a list of directories which LAMMPS will
-search for the molfile plugins appropriate to the specified <I>style</I>.
-The syntax of the <I>path</I> value is like other search paths: it can
+files can be written by LAMMPS via the <a class="reference internal" href="dump.html"><em>dump dcd</em></a> command.
+The <em>path</em> value specifies a list of directories which LAMMPS will
+search for the molfile plugins appropriate to the specified <em>style</em>.
+The syntax of the <em>path</em> value is like other search paths: it can
 contain multiple directories separated by a colon (or semi-colon on
-windows).  The <I>path</I> keyword is optional and defaults to ".",
-i.e. the current directory.
-</P>
-<P>Support for other dump format readers may be added in the future.
-</P>
-<HR>
-
-<P>Global information is first read from the dump file, namely timestep
-and box information.
-</P>
-<P>The dump file is scanned for a snapshot with a time stamp that matches
-the specified <I>Nstep</I>.  This means the LAMMPS timestep the dump file
-snapshot was written on for the <I>native</I> format.  Note that the <I>xyz</I>
-and <I>molfile</I> formats do not store the timestep.  For these formats,
+windows).  The <em>path</em> keyword is optional and defaults to &#8221;.&#8221;,
+i.e. the current directory.</p>
+<p>Support for other dump format readers may be added in the future.</p>
+<hr class="docutils" />
+<p>Global information is first read from the dump file, namely timestep
+and box information.</p>
+<p>The dump file is scanned for a snapshot with a time stamp that matches
+the specified <em>Nstep</em>.  This means the LAMMPS timestep the dump file
+snapshot was written on for the <em>native</em> format.  Note that the <em>xyz</em>
+and <em>molfile</em> formats do not store the timestep.  For these formats,
 timesteps are numbered logically, in a sequential manner, starting
-from 0.  Thus to access the 10th snapshot in an <I>xyz</I> or <I>mofile</I>
-formatted dump file, use <I>Nstep</I> = 9.
-</P>
-<P>The dimensions of the simulation box for the selected snapshot are
-also read; see the <I>box</I> keyword discussion below.  For the <I>native</I>
+from 0.  Thus to access the 10th snapshot in an <em>xyz</em> or <em>mofile</em>
+formatted dump file, use <em>Nstep</em> = 9.</p>
+<p>The dimensions of the simulation box for the selected snapshot are
+also read; see the <em>box</em> keyword discussion below.  For the <em>native</em>
 format, an error is generated if the snapshot is for a triclinic box
 and the current simulation box is orthogonal or vice versa.  A warning
 will be generated if the snapshot box boundary conditions (periodic,
 shrink-wrapped, etc) do not match the current simulation boundary
 conditions, but the boundary condition information in the snapshot is
-otherwise ignored.  See the "boundary" command for more details.
-</P>
-<P>For the <I>xyz</I> format, no information about the box is available, so
-you must set the <I>box</I> flag to <I>no</I>.  See details below.
-</P>
-<P>For the <I>molfile</I> format, reading simulation box information is
+otherwise ignored.  See the &#8220;boundary&#8221; command for more details.</p>
+<p>For the <em>xyz</em> format, no information about the box is available, so
+you must set the <em>box</em> flag to <em>no</em>.  See details below.</p>
+<p>For the <em>molfile</em> format, reading simulation box information is
 typically supported, but the location of the simulation box origin is
 lost and no explicit information about periodicity or
 orthogonal/triclinic box shape is available.  The USER-MOLFILE package
 makes a best effort to guess based on heuristics, but this may not
-always work perfectly.
-</P>
-<HR>
-
-<P>Per-atom information from the dump file snapshot is then read from the
-dump file snapshot.  This corresponds to the specified <I>fields</I> listed
+always work perfectly.</p>
+<hr class="docutils" />
+<p>Per-atom information from the dump file snapshot is then read from the
+dump file snapshot.  This corresponds to the specified <em>fields</em> listed
 in the read_dump command.  It is an error to specify a z-dimension
-field, namely <I>z</I>, <I>vz</I>, or <I>iz</I>, for a 2d simulation.
-</P>
-<P>For dump files in <I>native</I> format, each column of per-atom data has a
+field, namely <em>z</em>, <em>vz</em>, or <em>iz</em>, for a 2d simulation.</p>
+<p>For dump files in <em>native</em> format, each column of per-atom data has a
 text label listed in the file.  A matching label for each field must
-appear, e.g. the label "vy" for the field <I>vy</I>.  For the <I>x</I>, <I>y</I>, <I>z</I>
-fields any of the following labels are considered a match:
-</P>
-<PRE>x, xs, xu, xsu for field <I>x</I>
-y, ys, yu, ysu for field <I>y</I>
-z, zs, zu, zsu for field <I>z</I> 
-</PRE>
-<P>The meaning of xs (scaled), xu (unwrapped), and xsu (scaled and
-unwrapped) is explained on the <A HREF = "dump.html">dump</A> command doc page.
+appear, e.g. the label &#8220;vy&#8221; for the field <em>vy</em>.  For the <em>x</em>, <em>y</em>, <em>z</em>
+fields any of the following labels are considered a match:</p>
+<pre class="literal-block">
+x, xs, xu, xsu for field <em>x</em>
+y, ys, yu, ysu for field <em>y</em>
+z, zs, zu, zsu for field <em>z</em>
+</pre>
+<p>The meaning of xs (scaled), xu (unwrapped), and xsu (scaled and
+unwrapped) is explained on the <a class="reference internal" href="dump.html"><em>dump</em></a> command doc page.
 These labels are searched for in the list of column labels in the dump
-file, in order, until a match is found.
-</P>
-<P>The dump file must also contain atom IDs, with a column label of "id".
-</P>
-<P>If the <I>add</I> keyword is specified with a value of <I>yes</I>, as discussed
+file, in order, until a match is found.</p>
+<p>The dump file must also contain atom IDs, with a column label of &#8220;id&#8221;.</p>
+<p>If the <em>add</em> keyword is specified with a value of <em>yes</em>, as discussed
 below, the dump file must contain atom types, with a column label of
-"type".
-</P>
-<P>If a column label you want to read from the dump file is not a match
-to a specified field, the <I>label</I> keyword can be used to specify the
+&#8220;type&#8221;.</p>
+<p>If a column label you want to read from the dump file is not a match
+to a specified field, the <em>label</em> keyword can be used to specify the
 specific column label from the dump file to associate with that field.
 An example is if a time-averaged coordinate is written to the dump
-file via the <A HREF = "fix_ave_atom.html">fix ave/atom</A> command.  The column
-will then have a label corresponding to the fix-ID rather than "x" or
-"xs".  The <I>label</I> keyword can also be used to specify new column
-labels for fields <I>id</I> and <I>type</I>.
-</P>
-<P>For dump files in <I>xyz</I> format, only the <I>x</I>, <I>y</I>, and <I>z</I> fields are
+file via the <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a> command.  The column
+will then have a label corresponding to the fix-ID rather than &#8220;x&#8221; or
+&#8220;xs&#8221;.  The <em>label</em> keyword can also be used to specify new column
+labels for fields <em>id</em> and <em>type</em>.</p>
+<p>For dump files in <em>xyz</em> format, only the <em>x</em>, <em>y</em>, and <em>z</em> fields are
 supported.  The dump file does not store atom IDs, so these are
 assigned consecutively to the atoms as they appear in the dump file,
 starting from 1.  Thus you should insure that order of atoms is
 consistent from snapshot to snapshot in the the XYZ dump file.  See
-the <A HREF = "dump_modify.html">dump_modify sort</A> command if the XYZ dump file
-was written by LAMMPS.
-</P>
-<P>For dump files in <I>molfile</I> format, the <I>x</I>, <I>y</I>, <I>z</I>, <I>vx</I>, <I>vy</I>, and
-<I>vz</I> fields can be specified.  However, not all molfile formats store
+the <a class="reference internal" href="dump_modify.html"><em>dump_modify sort</em></a> command if the XYZ dump file
+was written by LAMMPS.</p>
+<p>For dump files in <em>molfile</em> format, the <em>x</em>, <em>y</em>, <em>z</em>, <em>vx</em>, <em>vy</em>, and
+<em>vz</em> fields can be specified.  However, not all molfile formats store
 velocities, or their respective plugins may not support reading of
 velocities.  The molfile dump files do not store atom IDs, so these
 are assigned consecutively to the atoms as they appear in the dump
 file, starting from 1.  Thus you should insure that order of atoms are
 consistent from snapshot to snapshot in the the molfile dump file.
-See the <A HREF = "dump_modify.html">dump_modify sort</A> command if the dump file
-was written by LAMMPS.
-</P>
-<HR>
-
-<P>Information from the dump file snapshot is used to overwrite or
+See the <a class="reference internal" href="dump_modify.html"><em>dump_modify sort</em></a> command if the dump file
+was written by LAMMPS.</p>
+<hr class="docutils" />
+<p>Information from the dump file snapshot is used to overwrite or
 replace properties of the current system.  There are various options
 for how this is done, determined by the specified fields and optional
-keywords.
-</P>
-<P>The timestep of the snapshot becomes the current timestep for the
-simulation.  See the <A HREF = "reset_timestep.html">reset_timestep</A> command if
-you wish to change this after the dump snapshot is read.
-</P>
-<P>If the <I>box</I> keyword is specified with a <I>yes</I> value, then the current
+keywords.</p>
+<p>The timestep of the snapshot becomes the current timestep for the
+simulation.  See the <a class="reference internal" href="reset_timestep.html"><em>reset_timestep</em></a> command if
+you wish to change this after the dump snapshot is read.</p>
+<p>If the <em>box</em> keyword is specified with a <em>yes</em> value, then the current
 simulation box dimensions are replaced by the dump snapshot box
-dimensions.  If the <I>box</I> keyword is specified with a <I>no</I> value, the
-current simulatoin box is unchanged.
-</P>
-<P>If the <I>purge</I> keyword is specified with a <I>yes</I> value, then all
+dimensions.  If the <em>box</em> keyword is specified with a <em>no</em> value, the
+current simulatoin box is unchanged.</p>
+<p>If the <em>purge</em> keyword is specified with a <em>yes</em> value, then all
 current atoms in the system are deleted before any of the operations
-invoked by the <I>replace</I>, <I>trim</I>, or <I>add</I> keywords take place.
-</P>
-<P>If the <I>replace</I> keyword is specified with a <I>yes</I> value, then atoms
+invoked by the <em>replace</em>, <em>trim</em>, or <em>add</em> keywords take place.</p>
+<p>If the <em>replace</em> keyword is specified with a <em>yes</em> value, then atoms
 with IDs that are in both the current system and the dump snapshot
-have their properties overwritten by field values.  If the <I>replace</I>
-keyword is specified with a <I>no</I> value, atoms with IDs that are in
-both the current system and the dump snapshot are not modified.
-</P>
-<P>If the <I>trim</I> keyword is specified with a <I>yes</I> value, then atoms with
+have their properties overwritten by field values.  If the <em>replace</em>
+keyword is specified with a <em>no</em> value, atoms with IDs that are in
+both the current system and the dump snapshot are not modified.</p>
+<p>If the <em>trim</em> keyword is specified with a <em>yes</em> value, then atoms with
 IDs that are in the current system but not in the dump snapshot are
-deleted.  These atoms are unaffected if the <I>trim</I> keyword is
-specified with a <I>no</I> value.
-</P>
-<P>If the <I>add</I> keyword is specified with a <I>yes</I> value, then atoms with
+deleted.  These atoms are unaffected if the <em>trim</em> keyword is
+specified with a <em>no</em> value.</p>
+<p>If the <em>add</em> keyword is specified with a <em>yes</em> value, then atoms with
 IDs that are in the dump snapshot, but not in the current system are
-added to the system.  These dump atoms are ignored if the <I>add</I>
-keyword is specified with a <I>no</I> value.
-</P>
-<P>Note that atoms added via the <I>add</I> keyword will have only the
-attributes read from the dump file due to the <I>field</I> arguments.  If
-<I>x</I> or <I>y</I> or <I>z</I> is not specified as a field, a value of 0.0 is used
+added to the system.  These dump atoms are ignored if the <em>add</em>
+keyword is specified with a <em>no</em> value.</p>
+<p>Note that atoms added via the <em>add</em> keyword will have only the
+attributes read from the dump file due to the <em>field</em> arguments.  If
+<em>x</em> or <em>y</em> or <em>z</em> is not specified as a field, a value of 0.0 is used
 for added atoms.  Added atoms must have an atom type, so this value
-must appear in the dump file.
-</P>
-<P>Any other attributes (e.g. charge or particle diameter for spherical
+must appear in the dump file.</p>
+<p>Any other attributes (e.g. charge or particle diameter for spherical
 particles) will be set to default values, the same as if the
-<A HREF = "create_atoms.html">create_atoms</A> command were used.
-</P>
-<P>Note that atom IDs are not preserved for new dump snapshot atoms added
-via the <I>add</I> keyword.  The procedure for assigning new atom IDS to
+<a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command were used.</p>
+<p>Note that atom IDs are not preserved for new dump snapshot atoms added
+via the <em>add</em> keyword.  The procedure for assigning new atom IDS to
 added atoms is the same as is described for the
-<A HREF = "create_atoms.html">create_atoms</A> command.
-</P>
-<HR>
-
-<P>Atom coordinates read from the dump file are first converted into
+<a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command.</p>
+<hr class="docutils" />
+<p>Atom coordinates read from the dump file are first converted into
 unscaled coordinates, relative to the box dimensions of the snapshot.
 These coordinates are then be assigned to an existing or new atom in
 the current simulation.  The coordinates will then be remapped to the
@@ -271,66 +354,124 @@ box.  If periodic boundary conditions apply, this means the atom will
 be remapped back into the simulation box if necessary.  If shrink-wrap
 boundary conditions apply, the new coordinates may change the
 simulation box dimensions.  If fixed boundary conditions apply, the
-atom will be lost if it is outside the simulation box.
-</P>
-<P>For <I>native</I> format dump files, the 3 xyz image flags for an atom in
+atom will be lost if it is outside the simulation box.</p>
+<p>For <em>native</em> format dump files, the 3 xyz image flags for an atom in
 the dump file are set to the corresponding values appearing in the
-dump file if the <I>ix</I>, <I>iy</I>, <I>iz</I> fields are specified.  If not
+dump file if the <em>ix</em>, <em>iy</em>, <em>iz</em> fields are specified.  If not
 specified, the image flags for replaced atoms are not changed and
 image flags for new atoms are set to default values.  If coordinates
-read from the dump file are in unwrapped format (e.g. <I>xu</I>) then the
+read from the dump file are in unwrapped format (e.g. <em>xu</em>) then the
 image flags for read-in atoms are also set to default values.  The
 remapping procedure described in the previous paragraph will then
 change images flags for all atoms (old and new) if periodic boundary
-conditions are applied to remap an atom back into the simulation box.
-</P>
-<P>IMPORTANT NOTE: If you get a warning about inconsistent image flags
+conditions are applied to remap an atom back into the simulation box.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you get a warning about inconsistent image flags
 after reading in a dump snapshot, it means one or more pairs of bonded
-atoms now have inconsistent image flags.  As discussed in <A HREF = "Section_errors.html">Section
-errors</A> this may or may not cause problems for
+atoms now have inconsistent image flags.  As discussed in <a class="reference internal" href="Section_errors.html"><em>Section errors</em></a> this may or may not cause problems for
 subsequent simulations, One way this can happen is if you read image
 flag fields from the dump file but do not also use the dump file box
-parameters.
-</P>
-<P>LAMMPS knows how to compute unscaled and remapped coordinates for the
-snapshot column labels discussed above, e.g. <I>x</I>, <I>xs</I>, <I>xu</I>, <I>xsu</I>.
-If another column label is assigned to the <I>x</I> or <I>y</I> or <I>z</I> field via
-the <I>label</I> keyword, e.g. for coordinates output by the <A HREF = "fix_ave_atom.html">fix
-ave/atom</A> command, then LAMMPS needs to know whether
+parameters.</p>
+</div>
+<p>LAMMPS knows how to compute unscaled and remapped coordinates for the
+snapshot column labels discussed above, e.g. <em>x</em>, <em>xs</em>, <em>xu</em>, <em>xsu</em>.
+If another column label is assigned to the <em>x</em> or <em>y</em> or <em>z</em> field via
+the <em>label</em> keyword, e.g. for coordinates output by the <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a> command, then LAMMPS needs to know whether
 the coordinate information in the dump file is scaled and/or wrapped.
-This can be set via the <I>scaled</I> and <I>wrapped</I> keywords.  Note that
-the value of the <I>scaled</I> and <I>wrapped</I> keywords is ignored for fields
-<I>x</I> or <I>y</I> or <I>z</I> if the <I>label</I> keyword is not used to assign a
-column label to that field.
-</P>
-<P>The scaled/unscaled and wrapped/unwrapped setting must be identical
-for any of the <I>x</I>, <I>y</I>, <I>z</I> fields that are specified.  Thus you
-cannot read <I>xs</I> and <I>yu</I> from the dump file.  Also, if the dump file
+This can be set via the <em>scaled</em> and <em>wrapped</em> keywords.  Note that
+the value of the <em>scaled</em> and <em>wrapped</em> keywords is ignored for fields
+<em>x</em> or <em>y</em> or <em>z</em> if the <em>label</em> keyword is not used to assign a
+column label to that field.</p>
+<p>The scaled/unscaled and wrapped/unwrapped setting must be identical
+for any of the <em>x</em>, <em>y</em>, <em>z</em> fields that are specified.  Thus you
+cannot read <em>xs</em> and <em>yu</em> from the dump file.  Also, if the dump file
 coordinates are scaled and the simulation box is triclinic, then all 3
-of the <I>x</I>, <I>y</I>, <I>z</I> fields must be specified, since they are all
-needed to generate absolute, unscaled coordinates.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>To read gzipped dump files, you must compile LAMMPS with the
--DLAMMPS_GZIP option - see the <A HREF = "Section_start.html#start_2">Making
-LAMMPS</A> section of the documentation.
-</P>
-<P>The <I>molfile</I> dump file formats are part of the USER-MOLFILE package.
+of the <em>x</em>, <em>y</em>, <em>z</em> fields must be specified, since they are all
+needed to generate absolute, unscaled coordinates.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>To read gzipped dump files, you must compile LAMMPS with the
+-DLAMMPS_GZIP option - see the <a class="reference internal" href="Section_start.html#start-2"><span>Making LAMMPS</span></a> section of the documentation.</p>
+<p>The <em>molfile</em> dump file formats are part of the USER-MOLFILE package.
 They are only enabled if LAMMPS was built with that packages.  See the
-<A HREF = "Section_start.html#start_3">Making LAMMPS</A> section for more info.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dump.html">dump</A>, <A HREF = "dump_molfile.html">dump molfile</A>,
-<A HREF = "read_data.html">read_data</A>, <A HREF = "read_restart.html">read_restart</A>,
-<A HREF = "rerun.html">rerun</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are box = yes, replace = yes, purge = no, trim =
-no, add = no, scaled = no, wrapped = yes, and format = native.
-</P>
-</HTML>
+<a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section for more info.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dump.html"><em>dump</em></a>, <a class="reference internal" href="dump_molfile.html"><em>dump molfile</em></a>,
+<a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>,
+<a class="reference internal" href="rerun.html"><em>rerun</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are box = yes, replace = yes, purge = no, trim =
+no, add = no, scaled = no, wrapped = yes, and format = native.</p>
+</div>
+</div>
+
+
+           </div>
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\ No newline at end of file
diff --git a/doc/read_restart.html b/doc/read_restart.html
index 66afe6a1b6..5b3bcb2a46 100644
--- a/doc/read_restart.html
+++ b/doc/read_restart.html
@@ -1,36 +1,154 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>read_restart command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>read_restart file flag 
-</PRE>
-<UL><LI>file = name of binary restart file to read in
-<LI>flag = remap (optional) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>read_restart save.10000
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
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+      
+    <li>read_restart command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="read-restart-command">
+<span id="index-0"></span><h1>read_restart command<a class="headerlink" href="#read-restart-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>read_restart file flag
+</pre></div>
+</div>
+<ul class="simple">
+<li>file = name of binary restart file to read in</li>
+<li>flag = remap (optional)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>read_restart save.10000
 read_restart save.10000 remap
 read_restart restart.*
 read_restart restart.*.mpiio
-read_restart poly.*.% remap 
-</PRE>
-<PRE>
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Read in a previously saved system configuration from a restart file.
+read_restart poly.*.% remap
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Read in a previously saved system configuration from a restart file.
 This allows continuation of a previous run.  Details about what
 information is stored (and not stored) in a restart file is given
 below.  Basically this operation will re-create the simulation box
@@ -39,185 +157,225 @@ settings, at the point in time it was written to the restart file by a
 previous simluation.  The simulation box will be partitioned into a
 regular 3d grid of rectangular bricks, one per processor, based on the
 number of processors in the current simulation and the settings of the
-<A HREF = "processors.html">processors</A> command.  The partitioning can later be
-changed by the <A HREF = "balance.html">balance</A> or <A HREF = "fix_balance.html">fix
-balance</A> commands.
-</P>
-<P>IMPORTANT NOTE: Normally, restart files are written by the
-<A HREF = "restart.html">restart</A> or <A HREF = "write_restart.html">write_restart</A> commands
+<a class="reference internal" href="processors.html"><em>processors</em></a> command.  The partitioning can later be
+changed by the <a class="reference internal" href="balance.html"><em>balance</em></a> or <a class="reference internal" href="fix_balance.html"><em>fix balance</em></a> commands.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Normally, restart files are written by the
+<a class="reference internal" href="restart.html"><em>restart</em></a> or <a class="reference internal" href="write_restart.html"><em>write_restart</em></a> commands
 so that all atoms in the restart file are inside the simulation box.
 If this is not the case, the read_restart command will print an error
-that atoms were "lost" when the file is read.  This error should be
+that atoms were &#8220;lost&#8221; when the file is read.  This error should be
 reported to the LAMMPS developers so the invalid writing of the
 restart file can be fixed.  If you still wish to use the restart file,
-the optional <I>remap</I> flag can be appended to the read_restart command.
+the optional <em>remap</em> flag can be appended to the read_restart command.
 This should avoid the error, by explicitly remapping each atom back into
-the simulation box, updating image flags for the atom appropriately.
-</P>
-<P>Restart files are saved in binary format to enable exact restarts,
+the simulation box, updating image flags for the atom appropriately.</p>
+</div>
+<p>Restart files are saved in binary format to enable exact restarts,
 meaning that the trajectories of a restarted run will precisely match
-those produced by the original run had it continued on.
-</P>
-<P>Several things can prevent exact restarts due to round-off effects, in
+those produced by the original run had it continued on.</p>
+<p>Several things can prevent exact restarts due to round-off effects, in
 which case the trajectories in the 2 runs will slowly diverge.  These
 include running on a different number of processors or changing
-certain settings such as those set by the <A HREF = "newton.html">newton</A> or
-<A HREF = "processors.html">processors</A> commands.  LAMMPS will issue a warning in
-these cases.
-</P>
-<P>Certain fixes will not restart exactly, though they should provide
-statistically similar results.  These include <A HREF = "fix_shake.html">fix
-shake</A> and <A HREF = "fix_langevin.html">fix langevin</A>.
-</P>
-<P>Certain pair styles will not restart exactly, though they should
+certain settings such as those set by the <a class="reference internal" href="newton.html"><em>newton</em></a> or
+<a class="reference internal" href="processors.html"><em>processors</em></a> commands.  LAMMPS will issue a warning in
+these cases.</p>
+<p>Certain fixes will not restart exactly, though they should provide
+statistically similar results.  These include <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> and <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>.</p>
+<p>Certain pair styles will not restart exactly, though they should
 provide statistically similar results.  This is because the forces
 they compute depend on atom velocities, which are used at half-step
 values every timestep when forces are computed.  When a run restarts,
 forces are initially evaluated with a full-step velocity, which is
 different than if the run had continued.  These pair styles include
-<A HREF = "pair_gran.html">granular pair styles</A>, <A HREF = "pair_dpd.html">pair dpd</A>, and
-<A HREF = "pair_lubricate.html">pair lubricate</A>.
-</P>
-<P>If a restarted run is immediately different than the run which
+<a class="reference internal" href="pair_gran.html"><em>granular pair styles</em></a>, <a class="reference internal" href="pair_dpd.html"><em>pair dpd</em></a>, and
+<a class="reference internal" href="pair_lubricate.html"><em>pair lubricate</em></a>.</p>
+<p>If a restarted run is immediately different than the run which
 produced the restart file, it could be a LAMMPS bug, so consider
-<A HREF = "Section_errors.html#err_2">reporting it</A> if you think the behavior is
-wrong.
-</P>
-<P>Because restart files are binary, they may not be portable to other
-machines.  In this case, you can use the <A HREF = "Section_start.html#start_7">-restart command-line
-switch</A> to convert a restart file to a data
-file.
-</P>
-<P>Similar to how restart files are written (see the
-<A HREF = "write_restart.html">write_restart</A> and <A HREF = "restart.html">restart</A>
+<a class="reference internal" href="Section_errors.html#err-2"><span>reporting it</span></a> if you think the behavior is
+wrong.</p>
+<p>Because restart files are binary, they may not be portable to other
+machines.  In this case, you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-restart command-line switch</span></a> to convert a restart file to a data
+file.</p>
+<p>Similar to how restart files are written (see the
+<a class="reference internal" href="write_restart.html"><em>write_restart</em></a> and <a class="reference internal" href="restart.html"><em>restart</em></a>
 commands), the restart filename can contain two wild-card characters.
-If a "*" appears in the filename, the directory is searched for all
-filenames that match the pattern where "*" is replaced with a timestep
+If a &#8220;*&#8221; appears in the filename, the directory is searched for all
+filenames that match the pattern where &#8220;*&#8221; is replaced with a timestep
 value.  The file with the largest timestep value is read in.  Thus,
-this effectively means, read the latest restart file.  It's useful if
+this effectively means, read the latest restart file.  It&#8217;s useful if
 you want your script to continue a run from where it left off.  See
-the <A HREF = "run.html">run</A> command and its "upto" option for how to specify
-the run command so it doesn't need to be changed either.
-</P>
-<P>If a "%" character appears in the restart filename, LAMMPS expects a
-set of multiple files to exist.  The <A HREF = "restart.html">restart</A> and
-<A HREF = "write_restart.html">write_restart</A> commands explain how such sets are
-created.  Read_restart will first read a filename where "%" is
-replaced by "base".  This file tells LAMMPS how many processors
+the <a class="reference internal" href="run.html"><em>run</em></a> command and its &#8220;upto&#8221; option for how to specify
+the run command so it doesn&#8217;t need to be changed either.</p>
+<p>If a &#8220;%&#8221; character appears in the restart filename, LAMMPS expects a
+set of multiple files to exist.  The <a class="reference internal" href="restart.html"><em>restart</em></a> and
+<a class="reference internal" href="write_restart.html"><em>write_restart</em></a> commands explain how such sets are
+created.  Read_restart will first read a filename where &#8220;%&#8221; is
+replaced by &#8220;base&#8221;.  This file tells LAMMPS how many processors
 created the set and how many files are in it.  Read_restart then reads
 the additional files.  For example, if the restart file was specified
 as save.% when it was written, then read_restart reads the files
 save.base, save.0, save.1, ... save.P-1, where P is the number of
-processors that created the restart file.
-</P>
-<P>Note that P could be the total number of processors in the previous
-simulation, or some subset of those processors, if the <I>fileper</I> or
-<I>nfile</I> options were used when the restart file was written; see the
-<A HREF = "restart.html">restart</A> and <A HREF = "write_restart.html">write_restart</A> commands
+processors that created the restart file.</p>
+<p>Note that P could be the total number of processors in the previous
+simulation, or some subset of those processors, if the <em>fileper</em> or
+<em>nfile</em> options were used when the restart file was written; see the
+<a class="reference internal" href="restart.html"><em>restart</em></a> and <a class="reference internal" href="write_restart.html"><em>write_restart</em></a> commands
 for details.  The processors in the current LAMMPS simulation share
 the work of reading these files; each reads a roughly equal subset of
 the files.  The number of processors which created the set can be
 different the number of processors in the current LAMMPS simulation.
 This can be a fast mode of input on parallel machines that support
-parallel I/O.
-</P>
-<P>A restart file can also be read in parallel as one large binary file
+parallel I/O.</p>
+<p>A restart file can also be read in parallel as one large binary file
 via the MPI-IO library, assuming it was also written with MPI-IO.
 MPI-IO is part of the MPI standard for versions 2.0 and above.  Using
 MPI-IO requires two steps.  First, build LAMMPS with its MPIIO package
-installed, e.g.
-</P>
-<PRE>make yes-mpiio    # installs the MPIIO package
-make g++          # build LAMMPS for your platform 
-</PRE>
-<P>Second, use a restart filename which contains ".mpiio".  Note that it
-does not have to end in ".mpiio", just contain those characters.
+installed, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>make yes-mpiio    # installs the MPIIO package
+make g++          # build LAMMPS for your platform
+</pre></div>
+</div>
+<p>Second, use a restart filename which contains &#8221;.mpiio&#8221;.  Note that it
+does not have to end in &#8221;.mpiio&#8221;, just contain those characters.
 Unlike MPI-IO dump files, a particular restart file must be both
-written and read using MPI-IO.
-</P>
-<HR>
-
-<P>A restart file stores the following information about a simulation:
-units, atom style and atom style related settings (<I>id</I>, <I>map</I>,
-<I>sort</I>), communication settings (<I>mode</I>, <I>cutoff</I>, <I>vel</I>), timestep,
+written and read using MPI-IO.</p>
+<hr class="docutils" />
+<p>A restart file stores the following information about a simulation:
+units, atom style and atom style related settings (<em>id</em>, <em>map</em>,
+<em>sort</em>), communication settings (<em>mode</em>, <em>cutoff</em>, <em>vel</em>), timestep,
 simulation box size and shape and boundary settings, group
 definitions, per-type atom settings such as mass, per-atom attributes
 including their group assignments and molecular topology attributes,
 force field styles and - in most cases - force field coefficients, and
-<A HREF = "special_bonds.html">special_bonds</A> settings.  This means that commands
+<a class="reference internal" href="special_bonds.html"><em>special_bonds</em></a> settings.  This means that commands
 for these quantities do not need to be re-specified in the input
 script that reads the restart file, though you can redefine settings
-after the restart file is read.
-</P>
-<P>One exception is that some force styles (pair, bond, angle, etc) do
+after the restart file is read.</p>
+<p>One exception is that some force styles (pair, bond, angle, etc) do
 not store their coefficient info in restart files.  Typically these
 are many-body or tabulated potentials which read their parameters from
-separate files; you may need to re-specify the <A HREF = "pair_style.html">pair
-style</A> and <A HREF = "pair_coeff.html">pair coeff</A> commands in
+separate files; you may need to re-specify the <a class="reference internal" href="pair_style.html"><em>pair style</em></a> and <a class="reference internal" href="pair_coeff.html"><em>pair coeff</em></a> commands in
 your restart input script.  The doc pages for individual pair styles
 mention if this is the case.  This is also true of bond_style hybrid
-(and angle_style, dihedral_style, improper_style hybrid).
-</P>
-<P>All settings made by the <A HREF = "pair_modify.html">pair_modify</A> command, such
+(and angle_style, dihedral_style, improper_style hybrid).</p>
+<p>All settings made by the <a class="reference internal" href="pair_modify.html"><em>pair_modify</em></a> command, such
 as the shift and tail settings, are stored in the restart file with
-the pair style.  The one exception is the <A HREF = "pair_modify.html">pair_modify
-compute</A> setting is not stored, since it is typically
-only used for debugging purposes.
-</P>
-<P>Information about <A HREF = "kspace_style.html">kspace_style</A> settings are not
+the pair style.  The one exception is the <a class="reference internal" href="pair_modify.html"><em>pair_modify compute</em></a> setting is not stored, since it is typically
+only used for debugging purposes.</p>
+<p>Information about <a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> settings are not
 stored in the restart file.  Hence if you wish to use an Ewald or PPPM
 solver, these commands must be re-issued after the restart file is
-read.
-</P>
-<P>The list of <A HREF = "fix.html">fixes</A> used for a simulation is not stored in
+read.</p>
+<p>The list of <a class="reference internal" href="fix.html"><em>fixes</em></a> used for a simulation is not stored in
 the restart file.  This means the new input script should specify all
-fixes it will use.  Note that some fixes store an internal "state"
+fixes it will use.  Note that some fixes store an internal &#8220;state&#8221;
 which is written to the restart file.  This allows the fix to continue
 on with its calculations in a restarted simulation.  To re-enable such
 a fix, the fix command in the new input script must use the same
 fix-ID and group-ID as was used in the input script that wrote the
 restart file.  If a match is found, LAMMPS prints a message indicating
 that the fix is being re-enabled.  If no match is found before the
-first run or minimization is performed by the new script, the "state"
+first run or minimization is performed by the new script, the &#8220;state&#8221;
 information for the saved fix is discarded.  See the doc pages for
 individual fixes for info on which ones can be restarted in this
-manner.
-</P>
-<P>Bond interactions (angle, etc) that have been turned off by the <A HREF = "fix_shake.html">fix
-shake</A> or <A HREF = "delete_bonds.html">delete_bonds</A> command will
+manner.</p>
+<p>Bond interactions (angle, etc) that have been turned off by the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> or <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a> command will
 be written to a restart file as if they are turned on.  This means
 they will need to be turned off again in a new run after the restart
-file is read.
-</P>
-<P>Bonds that are broken (e.g. by a bond-breaking potential) are written
+file is read.</p>
+<p>Bonds that are broken (e.g. by a bond-breaking potential) are written
 to the restart file as broken bonds with a type of 0.  Thus these
-bonds will still be broken when the restart file is read.
-</P>
-<P>Bonds that have been broken by the <A HREF = "fix_bond_break.html">fix
-bond/break</A> command have disappeared from the
+bonds will still be broken when the restart file is read.</p>
+<p>Bonds that have been broken by the <a class="reference internal" href="fix_bond_break.html"><em>fix bond/break</em></a> command have disappeared from the
 system.  No information about these bonds is written to the restart
-file.
-</P>
-<P>IMPORTANT NOTE: No other information is stored in the restart file.
+file.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">No other information is stored in the restart file.
 This means that an input script that reads a restart file should
-specify settings for quantities like <A HREF = "timestep.html">timestep size</A>,
-<A HREF = "thermo_style.html">thermodynamic</A>, <A HREF = "neighbor.html">neighbor list</A>
+specify settings for quantities like <a class="reference internal" href="timestep.html"><em>timestep size</em></a>,
+<a class="reference internal" href="thermo_style.html"><em>thermodynamic</em></a>, <a class="reference internal" href="neighbor.html"><em>neighbor list</em></a>
 criteria including settings made via the
-<A HREF = "neigh_modify.html">neigh_modify</A> comand, <A HREF = "dump.html">dump</A> file
-output, <A HREF = "region.html">geometric regions</A>, etc.
-</P>
-<HR>
+<a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a> comand, <a class="reference internal" href="dump.html"><em>dump</em></a> file
+output, <a class="reference internal" href="region.html"><em>geometric regions</em></a>, etc.</p>
+</div>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>To write and read restart files in parallel with MPI-IO, the MPIIO
+package must be installed.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="read_dump.html"><em>read_dump</em></a>,
+<a class="reference internal" href="write_restart.html"><em>write_restart</em></a>, <a class="reference internal" href="restart.html"><em>restart</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>To write and read restart files in parallel with MPI-IO, the MPIIO
-package must be installed.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "read_data.html">read_data</A>, <A HREF = "read_dump.html">read_dump</A>,
-<A HREF = "write_restart.html">write_restart</A>, <A HREF = "restart.html">restart</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
+           </div>
+          </div>
+          <footer>
+  
+
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diff --git a/doc/region.html b/doc/region.html
index a1a454856c..e5a3e983cb 100644
--- a/doc/region.html
+++ b/doc/region.html
@@ -1,172 +1,285 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+  <title>region command &mdash; LAMMPS 15 May 2015 version documentation</title>
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>region command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>region ID style args keyword arg ... 
-</PRE>
-<UL><LI>ID = user-assigned name for the region 
-
-<LI>style = <I>delete</I> or <I>block</I> or <I>cone</I> or <I>cylinder</I> or <I>plane</I> or <I>prism</I> or <I>sphere</I> or <I>union</I> or <I>intersect</I> 
-
-<PRE>  <I>delete</I> = no args
-  <I>block</I> args = xlo xhi ylo yhi zlo zhi
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>region command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="region-command">
+<span id="index-0"></span><h1>region command<a class="headerlink" href="#region-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>region ID style args keyword arg ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>ID = user-assigned name for the region</li>
+<li>style = <em>delete</em> or <em>block</em> or <em>cone</em> or <em>cylinder</em> or <em>plane</em> or <em>prism</em> or <em>sphere</em> or <em>union</em> or <em>intersect</em></li>
+</ul>
+<pre class="literal-block">
+<em>delete</em> = no args
+  <em>block</em> args = xlo xhi ylo yhi zlo zhi
     xlo,xhi,ylo,yhi,zlo,zhi = bounds of block in all dimensions (distance units)
-  <I>cone</I> args = dim c1 c2 radlo radhi lo hi
-    dim = <I>x</I> or <I>y</I> or <I>z</I> = axis of cone
+  <em>cone</em> args = dim c1 c2 radlo radhi lo hi
+    dim = <em>x</em> or <em>y</em> or <em>z</em> = axis of cone
     c1,c2 = coords of cone axis in other 2 dimensions (distance units)
     radlo,radhi = cone radii at lo and hi end (distance units)
     lo,hi = bounds of cone in dim (distance units)
-  <I>cylinder</I> args = dim c1 c2 radius lo hi
-    dim = <I>x</I> or <I>y</I> or <I>z</I> = axis of cylinder
+  <em>cylinder</em> args = dim c1 c2 radius lo hi
+    dim = <em>x</em> or <em>y</em> or <em>z</em> = axis of cylinder
     c1,c2 = coords of cylinder axis in other 2 dimensions (distance units)
     radius = cylinder radius (distance units)
       radius can be a variable (see below)
     lo,hi = bounds of cylinder in dim (distance units)
-  <I>plane</I> args = px py pz nx ny nz
+  <em>plane</em> args = px py pz nx ny nz
     px,py,pz = point on the plane (distance units)
     nx,ny,nz = direction normal to plane (distance units)
-  <I>prism</I> args = xlo xhi ylo yhi zlo zhi xy xz yz
+  <em>prism</em> args = xlo xhi ylo yhi zlo zhi xy xz yz
     xlo,xhi,ylo,yhi,zlo,zhi = bounds of untilted prism (distance units)
     xy = distance to tilt y in x direction (distance units)
     xz = distance to tilt z in x direction (distance units)
     yz = distance to tilt z in y direction (distance units)
-  <I>sphere</I> args = x y z radius
+  <em>sphere</em> args = x y z radius
     x,y,z = center of sphere (distance units)
     radius = radius of sphere (distance units)
       radius can be a variable (see below)
-  <I>union</I> args = N reg-ID1 reg-ID2 ...
+  <em>union</em> args = N reg-ID1 reg-ID2 ...
     N = # of regions to follow, must be 2 or greater
     reg-ID1,reg-ID2, ... = IDs of regions to join together
-  <I>intersect</I> args = N reg-ID1 reg-ID2 ...
+  <em>intersect</em> args = N reg-ID1 reg-ID2 ...
     N = # of regions to follow, must be 2 or greater
-    reg-ID1,reg-ID2, ... = IDs of regions to intersect 
-</PRE>
-<LI>zero or more keyword/arg pairs may be appended 
-
-<LI>keyword = <I>side</I> or <I>units</I> or <I>move</I> or <I>rotate</I> 
-
-<PRE>  <I>side</I> value = <I>in</I> or <I>out</I>
-    <I>in</I> = the region is inside the specified geometry
-    <I>out</I> = the region is outside the specified geometry
-  <I>units</I> value = <I>lattice</I> or <I>box</I>
-    <I>lattice</I> = the geometry is defined in lattice units
-    <I>box</I> = the geometry is defined in simulation box units
-  <I>move</I> args = v_x v_y v_z
+    reg-ID1,reg-ID2, ... = IDs of regions to intersect
+</pre>
+<ul class="simple">
+<li>zero or more keyword/arg pairs may be appended</li>
+<li>keyword = <em>side</em> or <em>units</em> or <em>move</em> or <em>rotate</em></li>
+</ul>
+<pre class="literal-block">
+<em>side</em> value = <em>in</em> or <em>out</em>
+    <em>in</em> = the region is inside the specified geometry
+    <em>out</em> = the region is outside the specified geometry
+  <em>units</em> value = <em>lattice</em> or <em>box</em>
+    <em>lattice</em> = the geometry is defined in lattice units
+    <em>box</em> = the geometry is defined in simulation box units
+  <em>move</em> args = v_x v_y v_z
     v_x,v_y,v_z = equal-style variables for x,y,z displacement of region over time
-  <I>rotate</I> args = v_theta Px Py Pz Rx Ry Rz
+  <em>rotate</em> args = v_theta Px Py Pz Rx Ry Rz
     v_theta = equal-style variable for rotaton of region over time (in radians)
     Px,Py,Pz = origin for axis of rotation (distance units)
-    Rx,Ry,Rz = axis of rotation vector 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>region 1 block -3.0 5.0 INF 10.0 INF INF
+    Rx,Ry,Rz = axis of rotation vector
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>region 1 block -3.0 5.0 INF 10.0 INF INF
 region 2 sphere 0.0 0.0 0.0 5 side out
 region void cylinder y 2 3 5 -5.0 EDGE units box
 region 1 prism 0 10 0 10 0 10 2 0 0
 region outside union 4 side1 side2 side3 side4
-region 2 sphere 0.0 0.0 0.0 5 side out move v_left v_up NULL 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This command defines a geometric region of space.  Various other
+region 2 sphere 0.0 0.0 0.0 5 side out move v_left v_up NULL
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command defines a geometric region of space.  Various other
 commands use regions.  For example, the region can be filled with
-atoms via the <A HREF = "create_atoms.html">create_atoms</A> command.  Or a bounding
+atoms via the <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command.  Or a bounding
 box around the region, can be used to define the simulation box via
-the <A HREF = "create_box.html">create_box</A> command.  Or the atoms in the region
-can be identified as a group via the <A HREF = "group.html">group</A> command, or
-deleted via the <A HREF = "delete_atoms.html">delete_atoms</A> command.  Or the
-surface of the region can be used as a boundary wall via the <A HREF = "fix_wall_region.html">fix
-wall/region</A> command.
-</P>
-<P>Commands which use regions typically test whether an atom's position
+the <a class="reference internal" href="create_box.html"><em>create_box</em></a> command.  Or the atoms in the region
+can be identified as a group via the <a class="reference internal" href="group.html"><em>group</em></a> command, or
+deleted via the <a class="reference internal" href="delete_atoms.html"><em>delete_atoms</em></a> command.  Or the
+surface of the region can be used as a boundary wall via the <a class="reference internal" href="fix_wall_region.html"><em>fix wall/region</em></a> command.</p>
+<p>Commands which use regions typically test whether an atom&#8217;s position
 is contained in the region or not.  For this purpose, coordinates
 exactly on the region boundary are considered to be interior to the
 region.  This means, for example, for a spherical region, an atom on
 the sphere surface would be part of the region if the sphere were
-defined with the <I>side in</I> keyword, but would not be part of the
-region if it were defined using the <I>side out</I> keyword.  See more
-details on the <I>side</I> keyword below.
-</P>
-<P>Normally, regions in LAMMPS are "static", meaning their geometric
-extent does not change with time.  If the <I>move</I> or <I>rotate</I> keyword
-is used, as described below, the region becomes "dynamic", meaning
-it's location or orientation changes with time.  This may be useful,
+defined with the <em>side in</em> keyword, but would not be part of the
+region if it were defined using the <em>side out</em> keyword.  See more
+details on the <em>side</em> keyword below.</p>
+<p>Normally, regions in LAMMPS are &#8220;static&#8221;, meaning their geometric
+extent does not change with time.  If the <em>move</em> or <em>rotate</em> keyword
+is used, as described below, the region becomes &#8220;dynamic&#8221;, meaning
+it&#8217;s location or orientation changes with time.  This may be useful,
 for example, when thermostatting a region, via the compute temp/region
 command, or when the fix wall/region command uses a region surface as
-a bounding wall on particle motion, i.e. a rotating container.
-</P>
-<P>The <I>delete</I> style removes the named region.  Since there is little
+a bounding wall on particle motion, i.e. a rotating container.</p>
+<p>The <em>delete</em> style removes the named region.  Since there is little
 overhead to defining extra regions, there is normally no need to do
 this, unless you are defining and discarding large numbers of regions
-in your input script.
-</P>
-<P>The lo/hi values for <I>block</I> or <I>cone</I> or <I>cylinder</I> or <I>prism</I> styles
+in your input script.</p>
+<p>The lo/hi values for <em>block</em> or <em>cone</em> or <em>cylinder</em> or <em>prism</em> styles
 can be specified as EDGE or INF.  EDGE means they extend all the way
 to the global simulation box boundary.  Note that this is the current
 box boundary; if the box changes size during a simulation, the region
 does not.  INF means a large negative or positive number (1.0e20), so
 it should encompass the simulation box even if it changes size.  If a
 region is defined before the simulation box has been created (via
-<A HREF = "create_box.html">create_box</A> or <A HREF = "read_data.html">read_data</A> or
-<A HREF = "read_restart.html">read_restart</A> commands), then an EDGE or INF
-parameter cannot be used.  For a <I>prism</I> region, a non-zero tilt
+<a class="reference internal" href="create_box.html"><em>create_box</em></a> or <a class="reference internal" href="read_data.html"><em>read_data</em></a> or
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands), then an EDGE or INF
+parameter cannot be used.  For a <em>prism</em> region, a non-zero tilt
 factor in any pair of dimensions cannot be used if both the lo/hi
 values in either of those dimensions are INF.  E.g. if the xy tilt is
-non-zero, then xlo and xhi cannot both be INF, nor can ylo and yhi.
-</P>
-<P>IMPORTANT NOTE: Regions in LAMMPS do not get wrapped across periodic
-boundaries, as specified by the <A HREF = "boundary.html">boundary</A> command.  For
+non-zero, then xlo and xhi cannot both be INF, nor can ylo and yhi.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Regions in LAMMPS do not get wrapped across periodic
+boundaries, as specified by the <a class="reference internal" href="boundary.html"><em>boundary</em></a> command.  For
 example, a spherical region that is defined so that it overlaps a
 periodic boundary is not treated as 2 half-spheres, one on either side
-of the simulation box.
-</P>
-<P>IMPORTANT NOTE: Regions in LAMMPS are always 3d geometric objects,
-regardless of whether the <A HREF = "dimension.html">dimension</A> of a simulation
+of the simulation box.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Regions in LAMMPS are always 3d geometric objects,
+regardless of whether the <a class="reference internal" href="dimension.html"><em>dimension</em></a> of a simulation
 is 2d or 3d.  Thus when using regions in a 2d simulation, you should
 be careful to define the region so that its intersection with the 2d
-x-y plane of the simulation has the 2d geometric extent you want.
-</P>
-<P>For style <I>cone</I>, an axis-aligned cone is defined which is like a
-<I>cylinder</I> except that two different radii (one at each end) can be
-defined.  Either of the radii (but not both) can be 0.0.
-</P>
-<P>For style <I>cone</I> and <I>cylinder</I>, the c1,c2 params are coordinates in
+x-y plane of the simulation has the 2d geometric extent you want.</p>
+</div>
+<p>For style <em>cone</em>, an axis-aligned cone is defined which is like a
+<em>cylinder</em> except that two different radii (one at each end) can be
+defined.  Either of the radii (but not both) can be 0.0.</p>
+<p>For style <em>cone</em> and <em>cylinder</em>, the c1,c2 params are coordinates in
 the 2 other dimensions besides the cylinder axis dimension.  For dim =
 x, c1/c2 = y/z; for dim = y, c1/c2 = x/z; for dim = z, c1/c2 = x/y.
 Thus the third example above specifies a cylinder with its axis in the
 y-direction located at x = 2.0 and z = 3.0, with a radius of 5.0, and
-extending in the y-direction from -5.0 to the upper box boundary.
-</P>
-<P>For style <I>plane</I>, a plane is defined which contain the point
+extending in the y-direction from -5.0 to the upper box boundary.</p>
+<p>For style <em>plane</em>, a plane is defined which contain the point
 (px,py,pz) and has a normal vector (nx,ny,nz).  The normal vector does
-not have to be of unit length.  The "inside" of the plane is the
+not have to be of unit length.  The &#8220;inside&#8221; of the plane is the
 half-space in the direction of the normal vector; see the discussion
-of the <I>side</I> option below.
-</P>
-<P>For style <I>prism</I>, a parallelepiped is defined (it's too hard to spell
+of the <em>side</em> option below.</p>
+<p>For style <em>prism</em>, a parallelepiped is defined (it&#8217;s too hard to spell
 parallelepiped in an input script!).  The parallelepiped has its
-"origin" at (xlo,ylo,zlo) and is defined by 3 edge vectors starting
+&#8220;origin&#8221; at (xlo,ylo,zlo) and is defined by 3 edge vectors starting
 from the origin given by A = (xhi-xlo,0,0); B = (xy,yhi-ylo,0); C =
-(xz,yz,zhi-zlo).  <I>Xy,xz,yz</I> can be 0.0 or positive or negative values
-and are called "tilt factors" because they are the amount of
+(xz,yz,zhi-zlo).  <em>Xy,xz,yz</em> can be 0.0 or positive or negative values
+and are called &#8220;tilt factors&#8221; because they are the amount of
 displacement applied to faces of an originally orthogonal box to
-transform it into the parallelepiped.
-</P>
-<P>A prism region that will be used with the <A HREF = "create_box.html">create_box</A>
+transform it into the parallelepiped.</p>
+<p>A prism region that will be used with the <a class="reference internal" href="create_box.html"><em>create_box</em></a>
 command to define a triclinic simulation box must have tilt factors
 (xy,xz,yz) that do not skew the box more than half the distance of
 corresponding the parallel box length.  For example, if xlo = 2 and
@@ -175,153 +288,198 @@ between -5 and 5.  Similarly, both xz and yz must be between
 -(xhi-xlo)/2 and +(yhi-ylo)/2.  Note that this is not a limitation,
 since if the maximum tilt factor is 5 (as in this example), then
 configurations with tilt = ..., -15, -5, 5, 15, 25, ... are all
-geometrically equivalent.
-</P>
-<P>The <I>radius</I> value for style <I>sphere</I> and <I>cylinder</I> can be specified
-as an equal-style <A HREF = "variable.html">variable</A>.  If the value is a
+geometrically equivalent.</p>
+<p>The <em>radius</em> value for style <em>sphere</em> and <em>cylinder</em> can be specified
+as an equal-style <a class="reference internal" href="variable.html"><em>variable</em></a>.  If the value is a
 variable, it should be specified as v_name, where name is the variable
 name.  In this case, the variable will be evaluated each timestep, and
-its value used to determine the radius of the region.
-</P>
-<P>Equal-style variables can specify formulas with various mathematical
-functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
+its value used to determine the radius of the region.</p>
+<p>Equal-style variables can specify formulas with various mathematical
+functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
 keywords for the simulation box parameters and timestep and elapsed
-time.  Thus it is easy to specify a time-dependent radius.
-</P>
-<P>See <A HREF = "Section_howto.html#howto_12">Section_howto 12</A> of the doc pages
+time.  Thus it is easy to specify a time-dependent radius.</p>
+<p>See <a class="reference internal" href="Section_howto.html#howto-12"><span>Section_howto 12</span></a> of the doc pages
 for a geometric description of triclinic boxes, as defined by LAMMPS,
 and how to transform these parameters to and from other commonly used
-triclinic representations.
-</P>
-<P>The <I>union</I> style creates a region consisting of the volume of all the
-listed regions combined.  The <I>intersect</I> style creates a region
-consisting of the volume that is common to all the listed regions.
-</P>
-<P>IMPORTANT NOTE: The <I>union</I> and <I>intersect</I> regions operate by
+triclinic representations.</p>
+<p>The <em>union</em> style creates a region consisting of the volume of all the
+listed regions combined.  The <em>intersect</em> style creates a region
+consisting of the volume that is common to all the listed regions.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The <em>union</em> and <em>intersect</em> regions operate by
 invoking methods from their list of sub-regions.  Thus you cannot
-delete the sub-regions after defining the <I>union</I> or <I>intersection</I>
-region.
-</P>
-<HR>
-
-<P>The <I>side</I> keyword determines whether the region is considered to be
+delete the sub-regions after defining the <em>union</em> or <em>intersection</em>
+region.</p>
+</div>
+<hr class="docutils" />
+<p>The <em>side</em> keyword determines whether the region is considered to be
 inside or outside of the specified geometry.  Using this keyword in
-conjunction with <I>union</I> and <I>intersect</I> regions, complex geometries
+conjunction with <em>union</em> and <em>intersect</em> regions, complex geometries
 can be built up.  For example, if the interior of two spheres were
-each defined as regions, and a <I>union</I> style with <I>side</I> = out was
+each defined as regions, and a <em>union</em> style with <em>side</em> = out was
 constructed listing the region-IDs of the 2 spheres, the resulting
 region would be all the volume in the simulation box that was outside
-both of the spheres.
-</P>
-<P>The <I>units</I> keyword determines the meaning of the distance units used
+both of the spheres.</p>
+<p>The <em>units</em> keyword determines the meaning of the distance units used
 to define the region for any argument above listed as having distance
 units.  It also affects the scaling of the velocity vector specfied
-with the <I>vel</I> keyword, the amplitude vector specified with the
-<I>wiggle</I> keyword, and the rotation point specified with the <I>rotate</I>
-keyword, since they each involve a distance metric.
-</P>
-<P>A <I>box</I> value selects standard distance units as defined by the
-<A HREF = "units.html">units</A> command, e.g. Angstroms for units = real or metal.
-A <I>lattice</I> value means the distance units are in lattice spacings.
-The <A HREF = "lattice.html">lattice</A> command must have been previously used to
-define the lattice spacings which are used as follows:
-</P>
-<UL><LI>For style <I>block</I>, the lattice spacing in dimension x is applied to
+with the <em>vel</em> keyword, the amplitude vector specified with the
+<em>wiggle</em> keyword, and the rotation point specified with the <em>rotate</em>
+keyword, since they each involve a distance metric.</p>
+<p>A <em>box</em> value selects standard distance units as defined by the
+<a class="reference internal" href="units.html"><em>units</em></a> command, e.g. Angstroms for units = real or metal.
+A <em>lattice</em> value means the distance units are in lattice spacings.
+The <a class="reference internal" href="lattice.html"><em>lattice</em></a> command must have been previously used to
+define the lattice spacings which are used as follows:</p>
+<ul class="simple">
+<li>For style <em>block</em>, the lattice spacing in dimension x is applied to
 xlo and xhi, similarly the spacings in dimensions y,z are applied to
-ylo/yhi and zlo/zhi. 
-
-<LI>For style <I>cone</I>, the lattice spacing in argument <I>dim</I> is applied to
+ylo/yhi and zlo/zhi.</li>
+<li>For style <em>cone</em>, the lattice spacing in argument <em>dim</em> is applied to
 lo and hi.  The spacings in the two radial dimensions are applied to
 c1 and c2.  The two cone radii are scaled by the lattice
-spacing in the dimension corresponding to c1. 
-
-<LI>For style <I>cylinder</I>, the lattice spacing in argument <I>dim</I> is applied
+spacing in the dimension corresponding to c1.</li>
+<li>For style <em>cylinder</em>, the lattice spacing in argument <em>dim</em> is applied
 to lo and hi.  The spacings in the two radial dimensions are applied
 to c1 and c2.  The cylinder radius is scaled by the lattice
-spacing in the dimension corresponding to c1. 
-
-<LI>For style <I>plane</I>, the lattice spacing in dimension x is applied to
+spacing in the dimension corresponding to c1.</li>
+<li>For style <em>plane</em>, the lattice spacing in dimension x is applied to
 px and nx, similarly the spacings in dimensions y,z are applied to
-py/ny and pz/nz. 
-
-<LI>For style <I>prism</I>, the lattice spacing in dimension x is applied to
+py/ny and pz/nz.</li>
+<li>For style <em>prism</em>, the lattice spacing in dimension x is applied to
 xlo and xhi, similarly for ylo/yhi and zlo/zhi.  The lattice spacing
 in dimension x is applied to xy and xz, and the spacing in dimension y
-to yz. 
-
-<LI>For style <I>sphere</I>, the lattice spacing in dimensions x,y,z are
+to yz.</li>
+<li>For style <em>sphere</em>, the lattice spacing in dimensions x,y,z are
 applied to the sphere center x,y,z.  The spacing in dimension x is
-applied to the sphere radius. 
-</UL>
-<HR>
-
-<P>If the <I>move</I> or <I>rotate</I> keywords are used, the region is "dynamic",
+applied to the sphere radius.</li>
+</ul>
+<hr class="docutils" />
+<p>If the <em>move</em> or <em>rotate</em> keywords are used, the region is &#8220;dynamic&#8221;,
 meaning its location or orientation changes with time.  These keywords
-cannot be used with a <I>union</I> or <I>intersect</I> style region.  Instead,
+cannot be used with a <em>union</em> or <em>intersect</em> style region.  Instead,
 the keywords should be used to make the individual sub-regions of the
-<I>union</I> or <I>intersect</I> region dynamic.  Normally, each sub-region
-should be "dynamic" in the same manner (e.g. rotate around the same
-point), though this is not a requirement.
-</P>
-<P>The <I>move</I> keyword allows one or more <A HREF = "variable.html">equal-style
-variables</A> to be used to specify the x,y,z displacement
+<em>union</em> or <em>intersect</em> region dynamic.  Normally, each sub-region
+should be &#8220;dynamic&#8221; in the same manner (e.g. rotate around the same
+point), though this is not a requirement.</p>
+<p>The <em>move</em> keyword allows one or more <a class="reference internal" href="variable.html"><em>equal-style variables</em></a> to be used to specify the x,y,z displacement
 of the region, typically as a function of time.  A variable is
 specified as v_name, where name is the variable name.  Any of the
 three variables can be specified as NULL, in which case no
-displacement is calculated in that dimension.
-</P>
-<P>Note that equal-style variables can specify formulas with various
-mathematical functions, and include <A HREF = "thermo_style.html">thermo_style</A>
+displacement is calculated in that dimension.</p>
+<p>Note that equal-style variables can specify formulas with various
+mathematical functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a>
 command keywords for the simulation box parameters and timestep and
 elapsed time.  Thus it is easy to specify a region displacement that
 change as a function of time or spans consecutive runs in a continuous
-fashion.  For the latter, see the <I>start</I> and <I>stop</I> keywords of the
-<A HREF = "run.html">run</A> command and the <I>elaplong</I> keyword of <A HREF = "thermo_style.html">thermo_style
-custom</A> for details.
-</P>
-<P>For example, these commands would displace a region from its initial
+fashion.  For the latter, see the <em>start</em> and <em>stop</em> keywords of the
+<a class="reference internal" href="run.html"><em>run</em></a> command and the <em>elaplong</em> keyword of <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> for details.</p>
+<p>For example, these commands would displace a region from its initial
 position, in the positive x direction, effectively at a constant
-velocity:
-</P>
-<PRE>variable dx equal ramp(0,10)
-region 2 sphere 10.0 10.0 0.0 5 move v_dx NULL NULL 
-</PRE>
-<P>Note that the initial displacemet is 0.0, though that is not required.
-</P>
-<P>Either of these varaibles would "wiggle" the region back and forth in
-the y direction:
-</P>
-<PRE>variable dy equal swiggle(0,5,100)
+velocity:</p>
+<div class="highlight-python"><div class="highlight"><pre>variable dx equal ramp(0,10)
+region 2 sphere 10.0 10.0 0.0 5 move v_dx NULL NULL
+</pre></div>
+</div>
+<p>Note that the initial displacemet is 0.0, though that is not required.</p>
+<p>Either of these varaibles would &#8220;wiggle&#8221; the region back and forth in
+the y direction:</p>
+<div class="highlight-python"><div class="highlight"><pre>variable dy equal swiggle(0,5,100)
 variable dysame equal 5*sin(2*PI*elaplong*dt/100)
-region 2 sphere 10.0 10.0 0.0 5 move NULL v_dy NULL 
-</PRE>
-<P>The <I>rotate</I> keyword rotates the region around a rotation axis <I>R</I> =
-(Rx,Ry,Rz) that goes thru a point <I>P</I> = (Px,Py,Pz).  The rotation
+region 2 sphere 10.0 10.0 0.0 5 move NULL v_dy NULL
+</pre></div>
+</div>
+<p>The <em>rotate</em> keyword rotates the region around a rotation axis <em>R</em> =
+(Rx,Ry,Rz) that goes thru a point <em>P</em> = (Px,Py,Pz).  The rotation
 angle is calculated, presumably as a function of time, by a variable
 specified as v_theta, where theta is the variable name.  The variable
 should generate its result in radians.  The direction of rotation for
 the region around the rotation axis is consistent with the right-hand
-rule: if your right-hand thumb points along <I>R</I>, then your fingers
-wrap around the axis in the direction of rotation.
-</P>
-<P>The <I>move</I> and <I>rotate</I> keywords can be used together.  In this case,
-the displacement specified by the <I>move</I> keyword is applied to the <I>P</I>
-point of the <I>rotate</I> keyword.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>A prism cannot be of 0.0 thickness in any dimension; use a small z
+rule: if your right-hand thumb points along <em>R</em>, then your fingers
+wrap around the axis in the direction of rotation.</p>
+<p>The <em>move</em> and <em>rotate</em> keywords can be used together.  In this case,
+the displacement specified by the <em>move</em> keyword is applied to the <em>P</em>
+point of the <em>rotate</em> keyword.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>A prism cannot be of 0.0 thickness in any dimension; use a small z
 thickness for 2d simulations.  For 2d simulations, the xz and yz
-parameters must be 0.0.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "lattice.html">lattice</A>, <A HREF = "create_atoms.html">create_atoms</A>,
-<A HREF = "delete_atoms.html">delete_atoms</A>, <A HREF = "group.html">group</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are side = in, units = lattice, and no move or
-rotation.
-</P>
-</HTML>
+parameters must be 0.0.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="lattice.html"><em>lattice</em></a>, <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>,
+<a class="reference internal" href="delete_atoms.html"><em>delete_atoms</em></a>, <a class="reference internal" href="group.html"><em>group</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are side = in, units = lattice, and no move or
+rotation.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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diff --git a/doc/replicate.html b/doc/replicate.html
index 6b1bac3821..7940365193 100644
--- a/doc/replicate.html
+++ b/doc/replicate.html
@@ -1,60 +1,178 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
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+        
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>replicate command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>replicate nx ny nz 
-</PRE>
-<UL><LI>nx,ny,nz = replication factors in each dimension 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>replicate 2 3 2 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Replicate the current simulation one or more times in each dimension.
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>replicate command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="replicate-command">
+<span id="index-0"></span><h1>replicate command<a class="headerlink" href="#replicate-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>replicate nx ny nz
+</pre></div>
+</div>
+<ul class="simple">
+<li>nx,ny,nz = replication factors in each dimension</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>replicate 2 3 2
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Replicate the current simulation one or more times in each dimension.
 For example, replication factors of 2,2,2 will create a simulation
 with 8x as many atoms by doubling the simulation domain in each
 dimension.  A replication factor of 1 in a dimension leaves the
 simulation domain unchanged.  When the new simulation box is created
 it is also partitioned into a regular 3d grid of rectangular bricks,
 one per processor, based on the number of processors being used and
-the settings of the <A HREF = "processors.html">processors</A> command.  The
-partitioning can later be changed by the <A HREF = "balance.html">balance</A> or
-<A HREF = "fix_balance.html">fix balance</A> commands.
-</P>
-<P>All properties of the atoms are replicated, including their
+the settings of the <a class="reference internal" href="processors.html"><em>processors</em></a> command.  The
+partitioning can later be changed by the <a class="reference internal" href="balance.html"><em>balance</em></a> or
+<a class="reference internal" href="fix_balance.html"><em>fix balance</em></a> commands.</p>
+<p>All properties of the atoms are replicated, including their
 velocities, which may or may not be desirable.  New atom IDs are
 assigned to new atoms, as are molecule IDs.  Bonds and other topology
 interactions are created between pairs of new atoms as well as between
 old and new atoms.  This is done by using the image flag for each atom
-to "unwrap" it out of the periodic box before replicating it.
-</P>
-<P>This means that any molecular bond you specify in the original data
+to &#8220;unwrap&#8221; it out of the periodic box before replicating it.</p>
+<p>This means that any molecular bond you specify in the original data
 file that crosses a periodic boundary should be between two atoms with
 image flags that differ by 1.  This will allow the bond to be
-unwrapped appropriately.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>A 2d simulation cannot be replicated in the z dimension.
-</P>
-<P>If a simulation is non-periodic in a dimension, care should be used
+unwrapped appropriately.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>A 2d simulation cannot be replicated in the z dimension.</p>
+<p>If a simulation is non-periodic in a dimension, care should be used
 when replicating it in that dimension, as it may put atoms nearly on
-top of each other.
-</P>
-<P>IMPORTANT NOTE: You cannot use the replicate command on a system which
+top of each other.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">You cannot use the replicate command on a system which
 has a molecule that spans the box and is bonded to itself across a
 periodic boundary, so that the molecule is efffectively a loop.  A
 simple example would be a linear polymer chain that spans the
@@ -63,8 +181,7 @@ More realistic examples would be a CNT (meant to be an infinitely long
 CNT) or a graphene sheet or a bulk periodic crystal where there are
 explicit bonds specified between near neighbors.  (Note that this only
 applies to systems that have permanent bonds as specified in the data
-file.  A CNT that is just atoms modeled with the <A HREF = "pair_airebo.html">AIREBO
-potential</A> has no such permanent bonds, so it can be
+file.  A CNT that is just atoms modeled with the <a class="reference internal" href="pair_airebo.html"><em>AIREBO potential</em></a> has no such permanent bonds, so it can be
 replicated.)  The reason replication does not work with those systems
 is that the image flag settings described above cannot be made
 consistent.  I.e. it is not possible to define images flags so that
@@ -74,27 +191,87 @@ could work in this scenario is for it to break a bond, insert more
 atoms, and re-connect the loop for the larger simulation box.  But it
 is not clever enough to do this.  So you will have to construct a
 larger version of your molecule as a pre-processing step and input a
-new data file to LAMMPS.
-</P>
-<P>If the current simulation was read in from a restart file (before a
+new data file to LAMMPS.</p>
+</div>
+<p>If the current simulation was read in from a restart file (before a
 run is performed), there can have been no fix information stored in
 the file for individual atoms.  Similarly, no fixes can be defined at
 the time the replicate command is used that require vectors of atom
 information to be stored.  This is because the replicate command does
-not know how to replicate that information for new atoms it creates.
-</P>
-<P>Replicating a system that has rigid bodies (defined via the <A HREF = "fix_rigid.html">fix
-rigid</A> command), either currently defined or that
+not know how to replicate that information for new atoms it creates.</p>
+<p>Replicating a system that has rigid bodies (defined via the <a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a> command), either currently defined or that
 created the restart file which was read in before replicating, can
 cause problems if there is a bond between a pair of rigid bodies that
 straddle a periodic boundary.  This is because the periodic image
 information for particles in the rigid bodies are set differently than
 for a non-rigid system and can result in a new bond being created that
 spans the periodic box.  Thus you cannot use the replicate command in
-this scenario.
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+this scenario.</p>
+<p><strong>Related commands:</strong> none</p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
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\ No newline at end of file
diff --git a/doc/rerun.html b/doc/rerun.html
index 8bb6b2951d..00e24bba33 100644
--- a/doc/rerun.html
+++ b/doc/rerun.html
@@ -1,210 +1,367 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>rerun command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>rerun file1 file2 ... keyword args ... 
-</PRE>
-<UL><LI>file1,file2,... = dump file(s) to read 
-
-<LI>one or more keywords may be appended, keyword <I>dump</I> must appear and be last 
-
-<PRE>keyword = <I>first</I> or <I>last</I> or <I>every</I> or <I>skip</I> or <I>start</I> or <I>stop</I> or <I>dump</I>
- <I>first</I> args = Nfirts
+      
+      <div class="wy-nav-content">
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+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>rerun command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="rerun-command">
+<span id="index-0"></span><h1>rerun command<a class="headerlink" href="#rerun-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>rerun file1 file2 ... keyword args ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>file1,file2,... = dump file(s) to read</li>
+<li>one or more keywords may be appended, keyword <em>dump</em> must appear and be last</li>
+</ul>
+<pre class="literal-block">
+keyword = <em>first</em> or <em>last</em> or <em>every</em> or <em>skip</em> or <em>start</em> or <em>stop</em> or <em>dump</em>
+ <em>first</em> args = Nfirts
    Nfirst = dump timestep to start on
- <I>last</I> args = Nlast
+ <em>last</em> args = Nlast
    Nlast = dumptimestep to stop on
- <I>every</I> args = Nevery
+ <em>every</em> args = Nevery
    Nevery = read snapshots matching every this many timesteps
- <I>skip</I> args = Nskip
+ <em>skip</em> args = Nskip
    Nskip = read one out of every Nskip snapshots
- <I>start</I> args = Nstart
+ <em>start</em> args = Nstart
    Nstart = timestep on which pseudo run will start
- <I>stop</I> args = Nstop
+ <em>stop</em> args = Nstop
    Nstop = timestep to which pseudo run will end
- <I>dump</I> args = same as <A HREF = "read_dump.html">read_dump</A> command starting with its field arguments 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>rerun dump.file dump x y z vx vy vz
+ <em>dump</em> args = same as <a class="reference internal" href="read_dump.html"><em>read_dump</em></a> command starting with its field arguments
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>rerun dump.file dump x y z vx vy vz
 rerun dump1.txt dump2.txt first 10000 every 1000 dump x y z
 rerun dump.vels dump x y z vx vy vz box yes format molfile lammpstrj
 rerun dump.dcd dump x y z box no format molfile dcd
-rerun ../run7/dump.file.gz skip 2 dump x y z box yes 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Perform a psuedo simulation run where atom information is read one
+rerun ../run7/dump.file.gz skip 2 dump x y z box yes
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Perform a psuedo simulation run where atom information is read one
 snapshot at a time from a dump file(s), and energies and forces are
-computed on the shapshot to produce thermodynamic or other output.
-</P>
-<P>This can be useful in the following kinds of scenarios, after an
-initial simulation produced the dump file:
-</P>
-<UL><LI>Compute the energy and forces of snaphots using a different potential.
-
-
-<LI>Calculate one or more diagnostic quantities on the snapshots that
-weren't computed in the initial run.  These can also be computed with
+computed on the shapshot to produce thermodynamic or other output.</p>
+<p>This can be useful in the following kinds of scenarios, after an
+initial simulation produced the dump file:</p>
+<ul class="simple">
+<li>Compute the energy and forces of snaphots using a different potential.</li>
+<li>Calculate one or more diagnostic quantities on the snapshots that
+weren&#8217;t computed in the initial run.  These can also be computed with
 settings not used in the initial run, e.g. computing an RDF via the
-<A HREF = "compute.rdf.html">compute rdf</A> command with a longer cutoff than was
-used initially. 
-
-<LI>Calculate the portion of per-atom forces resulting from a subset of
+<code class="xref doc docutils literal"><span class="pre">compute</span> <span class="pre">rdf</span></code> command with a longer cutoff than was
+used initially.</li>
+<li>Calculate the portion of per-atom forces resulting from a subset of
 the potential.  E.g. compute only Coulombic forces.  This can be done
 by only defining only a Coulombic pair style in the rerun script.
 Doing this in the original script would result in different (bad)
-dynamics.  
-</UL>
-<P>Conceptually, using the rerun command is like running an input script
-that has a loop in it (see the <A HREF = "next.html">next</A> and <A HREF = "jump.html">jump</A>
+dynamics.</li>
+</ul>
+<p>Conceptually, using the rerun command is like running an input script
+that has a loop in it (see the <a class="reference internal" href="next.html"><em>next</em></a> and <a class="reference internal" href="jump.html"><em>jump</em></a>
 commands).  Each iteration of the loop reads one snapshot from the
-dump file via the <A HREF = "read_dump.html">read_dump</A> command, sets the
-timestep to the appropriate value, and then invokes a <A HREF = "run.html">run</A>
+dump file via the <a class="reference internal" href="read_dump.html"><em>read_dump</em></a> command, sets the
+timestep to the appropriate value, and then invokes a <a class="reference internal" href="run.html"><em>run</em></a>
 command for zero timesteps to simply compute energy and forces, and
-any other <A HREF = "thermo_style.html">thermodynamic output</A> or diagnostic info
+any other <a class="reference internal" href="thermo_style.html"><em>thermodynamic output</em></a> or diagnostic info
 you have defined.  This computation also invokes any fixes you have
-defined that apply constraints to the system, such as <A HREF = "fix_shake.html">fix
-shake</A> or <A HREF = "fix_indent.html">fix indent</A>.
-</P>
-<P>Note that a simulation box must already be defined before using the
-rerun command.  This can be done by the <A HREF = "create_box.html">create_box</A>,
-<A HREF = "read_data.html">read_data</A>, or <A HREF = "read_restart.html">read_restart</A>
-commands.
-</P>
-<P>Also note that reading per-atom information from dump snapshots is
+defined that apply constraints to the system, such as <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> or <a class="reference internal" href="fix_indent.html"><em>fix indent</em></a>.</p>
+<p>Note that a simulation box must already be defined before using the
+rerun command.  This can be done by the <a class="reference internal" href="create_box.html"><em>create_box</em></a>,
+<a class="reference internal" href="read_data.html"><em>read_data</em></a>, or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
+commands.</p>
+<p>Also note that reading per-atom information from dump snapshots is
 limited to the atom coordinates, velocities and image flags as
-explained in the <A HREF = "read_dump.html">read_dump</A> command.  Other atom
+explained in the <a class="reference internal" href="read_dump.html"><em>read_dump</em></a> command.  Other atom
 properties, which may be necessary to compute energies and forces,
 such as atom charge, or bond topology information for a molecular
 system, are not read from (or even contained in) dump files.  Thus
 this auxiliary information should be defined in the usual way, e.g. in
-a data file read in by a <A HREF = "read_data.html">read_data</A> command, before
-using the rerun command.
-</P>
-<HR>
-
-<P>If more than one dump file is specified, the dump files are read one
+a data file read in by a <a class="reference internal" href="read_data.html"><em>read_data</em></a> command, before
+using the rerun command.</p>
+<hr class="docutils" />
+<p>If more than one dump file is specified, the dump files are read one
 after the other.  It is assumed that snapshot timesteps will be in
 ascending order.  If a snapshot is encountered that is not in
-ascending order, it will cause the rerun command to complete.
-</P>
-<P>The <I>first</I>, <I>last</I>, <I>every</I>, <I>skip</I> keywords determine which
+ascending order, it will cause the rerun command to complete.</p>
+<p>The <em>first</em>, <em>last</em>, <em>every</em>, <em>skip</em> keywords determine which
 snapshots are read from the dump file(s).  Snapshots are skipped until
-they have a timestamp >= <I>Nfirst</I>.  When a snapshot with a timestamp >
-<I>Nlast</I> is encountered, the rerun command finishes.  Note below that
-the defaults for <I>first</I> and <I>last</I> are to read all snapshots.  If the
-<I>every</I> keyword is set to a value > 0, then only snapshots with
-timestamps that are a multiple of <I>Nevery</I> are read (the first
-snapshot is always read).  If <I>Nevery</I> = 0, then this criterion is
+they have a timestamp &gt;= <em>Nfirst</em>.  When a snapshot with a timestamp &gt;
+<em>Nlast</em> is encountered, the rerun command finishes.  Note below that
+the defaults for <em>first</em> and <em>last</em> are to read all snapshots.  If the
+<em>every</em> keyword is set to a value &gt; 0, then only snapshots with
+timestamps that are a multiple of <em>Nevery</em> are read (the first
+snapshot is always read).  If <em>Nevery</em> = 0, then this criterion is
 ignored, i.e. every snapshot is read that meets the other criteria.
-If the <I>skip</I> keyword is used, then after the first snapshot is read,
-every Nth snapshot is read, where N = <I>Nskip</I>.  E.g. if <I>Nskip</I> = 3,
+If the <em>skip</em> keyword is used, then after the first snapshot is read,
+every Nth snapshot is read, where N = <em>Nskip</em>.  E.g. if <em>Nskip</em> = 3,
 then only 1 out of every 3 snapshots is read, assuming the snapshot
-timestamp is also consistent with the other criteria.
-</P>
-<P>The <I>start</I> and <I>stop</I> keywords do not affect which snapshots are read
+timestamp is also consistent with the other criteria.</p>
+<p>The <em>start</em> and <em>stop</em> keywords do not affect which snapshots are read
 from the dump file(s).  Rather, they have the same meaning that they
-do for the <A HREF = "run.html">run</A> command.  They only need to be defined if
-(a) you are using a <A HREF = "fix.html">fix</A> command that changes some value
+do for the <a class="reference internal" href="run.html"><em>run</em></a> command.  They only need to be defined if
+(a) you are using a <a class="reference internal" href="fix.html"><em>fix</em></a> command that changes some value
 over time, and (b) you want the reference point for elapsed time (from
-start to stop) to be different than the <I>first</I> and <I>last</I> settings.
+start to stop) to be different than the <em>first</em> and <em>last</em> settings.
 See the doc page for individual fixes to see which ones can be used
-with the <I>start/stop</I> keywords.  Note that if you define neither of
-the <I>start</I>/<I>stop</I> or <I>first</I>/<I>last</I> keywords, then LAMMPS treats the
+with the <em>start/stop</em> keywords.  Note that if you define neither of
+the <em>start</em>/<em>stop</em> or <em>first</em>/<em>last</em> keywords, then LAMMPS treats the
 pseudo run as going from 0 to a huge value (effectively infinity).
 This means that any quantity that a fix scales as a fraction of
 elapsed time in the run, will essentially remain at its intiial value.
 Also note that an error will occur if you read a snapshot from the
-dump file with a timestep value larger than the <I>stop</I> setting you
-have specified.
-</P>
-<P>The <I>dump</I> keyword is required and must be the last keyword specified.
-Its arguments are passed internally to the <A HREF = "read_dump.html">read_dump</A>
-command.  The first argument following the <I>dump</I> keyword should be
-the <I>field1</I> argument of the <A HREF = "read_dump.html">read_dump</A> command.  See
-the <A HREF = "read_dump.html">read_dump</A> doc page for details on the various
+dump file with a timestep value larger than the <em>stop</em> setting you
+have specified.</p>
+<p>The <em>dump</em> keyword is required and must be the last keyword specified.
+Its arguments are passed internally to the <a class="reference internal" href="read_dump.html"><em>read_dump</em></a>
+command.  The first argument following the <em>dump</em> keyword should be
+the <em>field1</em> argument of the <a class="reference internal" href="read_dump.html"><em>read_dump</em></a> command.  See
+the <a class="reference internal" href="read_dump.html"><em>read_dump</em></a> doc page for details on the various
 options it allows for extracting information from the dump file
 snapshots, and for using that information to alter the LAMMPS
-simulation.
-</P>
-<HR>
-
-<P>In general, a LAMMPS input script that uses a rerun command can
+simulation.</p>
+<hr class="docutils" />
+<p>In general, a LAMMPS input script that uses a rerun command can
 include and perform all the usual operations of an input script that
-uses the <A HREF = "run.html">run</A> command.  There are a few exceptions and
-points to consider, as discussed here.
-</P>
-<P>Fixes that perform time integration, such as <A HREF = "fix_nve.html">fix nve</A> or
-<A HREF = "fix_nh.html">fix npt</A> are not invoked, since no time integration is
+uses the <a class="reference internal" href="run.html"><em>run</em></a> command.  There are a few exceptions and
+points to consider, as discussed here.</p>
+<p>Fixes that perform time integration, such as <a class="reference internal" href="fix_nve.html"><em>fix nve</em></a> or
+<a class="reference internal" href="fix_nh.html"><em>fix npt</em></a> are not invoked, since no time integration is
 performed.  Fixes that perturb or constrain the forces on atoms will
-be invoked, just as they would during a normal run.  Examples are <A HREF = "fix_indent.html">fix
-indent</A> and <A HREF = "fix_langevin.html">fix langevin</A>.  So you
+be invoked, just as they would during a normal run.  Examples are <a class="reference internal" href="fix_indent.html"><em>fix indent</em></a> and <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a>.  So you
 should think carefully as to whether that makes sense for the manner
-in which you are reprocessing the dump snapshots.
-</P>
-<P>If you only want the rerun script to perform analyses that do not
+in which you are reprocessing the dump snapshots.</p>
+<p>If you only want the rerun script to perform analyses that do not
 involve pair interactions, such as use compute msd to calculated
-displacements over time, you do not need to define a <A HREF = "pair_style.html">pair
-style</A>, which may also mean neighbor lists will not
-need to be calculated which saves time.  The <A HREF = "comm_modify.html">comm_modify
-cutoff</A> command can also be used to insure ghost
+displacements over time, you do not need to define a <a class="reference internal" href="pair_style.html"><em>pair style</em></a>, which may also mean neighbor lists will not
+need to be calculated which saves time.  The <a class="reference internal" href="comm_modify.html"><em>comm_modify cutoff</em></a> command can also be used to insure ghost
 atoms are acquired from far enough away for operations like bond and
-angle evaluations, if no pair style is being used.
-</P>
-<P>Every time a snapshot is read, the timestep for the simulation is
-reset, as if the <A HREF = "reset_timestep.html">reset_timestep</A> command were
+angle evaluations, if no pair style is being used.</p>
+<p>Every time a snapshot is read, the timestep for the simulation is
+reset, as if the <a class="reference internal" href="reset_timestep.html"><em>reset_timestep</em></a> command were
 used.  This command has some restrictions as to what fixes can be
-defined.  See its doc page for details.  For example, the <A HREF = "fix_deposit.html">fix
-deposit</A> and <A HREF = "fix_dt_reset.html">fix dt/reset</A> fixes
+defined.  See its doc page for details.  For example, the <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a> and <a class="reference internal" href="fix_dt_reset.html"><em>fix dt/reset</em></a> fixes
 are in this category.  They also make no sense to use with a rerun
-command.
-</P>
-<P>If time-averaging fixes like <A HREF = "fix_ave_time.html">fix ave/time</A> are
+command.</p>
+<p>If time-averaging fixes like <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> are
 used, they are invoked on timesteps that are a function of their
-<I>Nevery</I>, <I>Nrepeat</I>, and <I>Nfreq</I> settings.  As an example, see the
-<A HREF = "fix_ave_time.html">fix ave/time</A> doc page for details.  You must
+<em>Nevery</em>, <em>Nrepeat</em>, and <em>Nfreq</em> settings.  As an example, see the
+<a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> doc page for details.  You must
 insure those settings are consistent with the snapshot timestamps that
 are read from the dump file(s).  If an averaging fix is not invoked on
-a timestep it expects to be, LAMMPS will flag an error.
-</P>
-<P>The various forms of LAMMPS output, as defined by the
-<A HREF = "thermo_style.html">thermo_style</A>, <A HREF = "thermo.html">thermo</A>,
-<A HREF = "dump.html">dump</A>, and <A HREF = "restart.html">restart</A> commands occur on
+a timestep it expects to be, LAMMPS will flag an error.</p>
+<p>The various forms of LAMMPS output, as defined by the
+<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a>, <a class="reference internal" href="thermo.html"><em>thermo</em></a>,
+<a class="reference internal" href="dump.html"><em>dump</em></a>, and <a class="reference internal" href="restart.html"><em>restart</em></a> commands occur on
 specific timesteps.  If successvive dump snapshots skip those
 timesteps, then no output will be produced.  E.g. if you request
 thermodynamic output every 100 steps, but the dump file snapshots are
 every 1000 steps, then you will only see thermodynamic output every
-1000 steps.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>To read gzipped dump files, you must compile LAMMPS with the
--DLAMMPS_GZIP option - see the <A HREF = "Section_start.html#start_2">Making
-LAMMPS</A> section of the documentation.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "read_dump.html">read_dump</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are first = 0, last = a huge value (effectively
+1000 steps.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>To read gzipped dump files, you must compile LAMMPS with the
+-DLAMMPS_GZIP option - see the <a class="reference internal" href="Section_start.html#start-2"><span>Making LAMMPS</span></a> section of the documentation.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="read_dump.html"><em>read_dump</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are first = 0, last = a huge value (effectively
 infinity), start = same as first, stop = same as last, every = 0, skip
-= 1;
-</P>
-</HTML>
+= 1;</p>
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diff --git a/doc/reset_timestep.html b/doc/reset_timestep.html
index 5e678cb592..b1120d26ab 100644
--- a/doc/reset_timestep.html
+++ b/doc/reset_timestep.html
@@ -1,66 +1,247 @@
-<HTML>
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>reset_timestep command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>reset_timestep N 
-</PRE>
-<UL><LI>N = timestep number 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>reset_timestep 0
-reset_timestep 4000000 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Set the timestep counter to the specified value.  This command
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>reset_timestep command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="reset-timestep-command">
+<span id="index-0"></span><h1>reset_timestep command<a class="headerlink" href="#reset-timestep-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>reset_timestep N
+</pre></div>
+</div>
+<ul class="simple">
+<li>N = timestep number</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>reset_timestep 0
+reset_timestep 4000000
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Set the timestep counter to the specified value.  This command
 normally comes after the timestep has been set by reading a restart
-file via the <A HREF = "read_restart.html">read_restart</A> command, or a previous
-simulation advanced the timestep.
-</P>
-<P>The <A HREF = "read_data.html">read_data</A> and <A HREF = "create_box.html">create_box</A>
-commands set the timestep to 0; the <A HREF = "read_restart.html">read_restart</A>
+file via the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command, or a previous
+simulation advanced the timestep.</p>
+<p>The <a class="reference internal" href="read_data.html"><em>read_data</em></a> and <a class="reference internal" href="create_box.html"><em>create_box</em></a>
+commands set the timestep to 0; the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
 command sets the timestep to the value it had when the restart file
-was written.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P>This command cannot be used when any fixes are defined that keep track
+was written.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+<p>This command cannot be used when any fixes are defined that keep track
 of elapsed time to perform certain kinds of time-dependent operations.
-Examples are the <A HREF = "fix_deposit.html">fix deposit</A> and <A HREF = "fix_dt_reset.html">fix
-dt/reset</A> commands.  The former adds atoms on
-specific timesteps.  The latter keeps track of accumulated time.
-</P>
-<P>Various fixes use the current timestep to calculate related
+Examples are the <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a> and <a class="reference internal" href="fix_dt_reset.html"><em>fix dt/reset</em></a> commands.  The former adds atoms on
+specific timesteps.  The latter keeps track of accumulated time.</p>
+<p>Various fixes use the current timestep to calculate related
 quantities.  If the timestep is reset, this may produce unexpected
 behavior, but LAMMPS allows the fixes to be defined even if the
 timestep is reset.  For example, commands which thermostat the system,
-e.g. <A HREF = "fix_nh.html">fix nvt</A>, allow you to specify a target temperature
+e.g. <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a>, allow you to specify a target temperature
 which ramps from Tstart to Tstop which may persist over several runs.
 If you change the timestep, you may induce an instantaneous change in
-the target temperature.
-</P>
-<P>Resetting the timestep clears flags for <A HREF = "compute.html">computes</A> that
+the target temperature.</p>
+<p>Resetting the timestep clears flags for <a class="reference internal" href="compute.html"><em>computes</em></a> that
 may have calculated some quantity from a previous run.  This means
 these quantity cannot be accessed by a variable in between runs until
-a new run is performed.  See the <A HREF = "variable.html">variable</A> command for
-more details.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "rerun.html">rerun</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+a new run is performed.  See the <a class="reference internal" href="variable.html"><em>variable</em></a> command for
+more details.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="rerun.html"><em>rerun</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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\ No newline at end of file
diff --git a/doc/restart.html b/doc/restart.html
index 083e74e024..e1aedf7dbf 100644
--- a/doc/restart.html
+++ b/doc/restart.html
@@ -1,144 +1,246 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>restart command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>restart 0
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>restart command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="restart-command">
+<span id="index-0"></span><h1>restart command<a class="headerlink" href="#restart-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>restart 0
 restart N root keyword value ...
-restart N file1 file2 keyword value ... 
-</PRE>
-<UL><LI>N = write a restart file every this many timesteps 
-
-<LI>N can be a variable (see below) 
-
-<LI>root = filename to which timestep # is appended 
-
-<LI>file1,file2 = two full filenames, toggle between them when writing file 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>fileper</I> or <I>nfile</I> 
-
-<PRE>  <I>fileper</I> arg = Np
+restart N file1 file2 keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>N = write a restart file every this many timesteps</li>
+<li>N can be a variable (see below)</li>
+<li>root = filename to which timestep # is appended</li>
+<li>file1,file2 = two full filenames, toggle between them when writing file</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>fileper</em> or <em>nfile</em></li>
+</ul>
+<pre class="literal-block">
+<em>fileper</em> arg = Np
     Np = write one file for every this many processors
-  <I>nfile</I> arg = Nf
-    Nf = write this many files, one from each of Nf processors 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>restart 0
+  <em>nfile</em> arg = Nf
+    Nf = write this many files, one from each of Nf processors
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>restart 0
 restart 1000 poly.restart
 restart 1000 poly.restart.mpiio
 restart 1000 restart.*.equil
 restart 10000 poly.%.1 poly.%.2 nfile 10
-restart v_mystep poly.restart 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Write out a binary restart file with the current state of the
+restart v_mystep poly.restart
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Write out a binary restart file with the current state of the
 simulation every so many timesteps, in either or both of two modes, as
 a run proceeds.  A value of 0 means do not write out any restart
 files.  The two modes are as follows.  If one filename is specified, a
 series of filenames will be created which include the timestep in the
 filename.  If two filenames are specified, only 2 restart files will
 be created, with those names.  LAMMPS will toggle between the 2 names
-as it writes successive restart files.
-</P>
-<P>Note that you can specify the restart command twice, once with a
+as it writes successive restart files.</p>
+<p>Note that you can specify the restart command twice, once with a
 single filename and once with two filenames.  This would allow you,
 for example, to write out archival restart files every 100000 steps
 using a single filenname, and more frequent temporary restart files
 every 1000 steps, using two filenames.  Using restart 0 will turn off
-both modes of output.
-</P>
-<P>Similar to <A HREF = "dump.html">dump</A> files, the restart filename(s) can contain
-two wild-card characters.
-</P>
-<P>If a "*" appears in the single filename, it is replaced with the
+both modes of output.</p>
+<p>Similar to <a class="reference internal" href="dump.html"><em>dump</em></a> files, the restart filename(s) can contain
+two wild-card characters.</p>
+<p>If a &#8220;*&#8221; appears in the single filename, it is replaced with the
 current timestep value.  This is only recognized when a single
 filename is used (not when toggling back and forth).  Thus, the 3rd
 example above creates restart files as follows: restart.1000.equil,
-restart.2000.equil, etc.  If a single filename is used with no "*",
+restart.2000.equil, etc.  If a single filename is used with no &#8220;*&#8221;,
 then the timestep value is appended.  E.g. the 2nd example above
 creates restart files as follows: poly.restart.1000,
-poly.restart.2000, etc.
-</P>
-<P>If a "%" character appears in the restart filename(s), then one file
-is written for each processor and the "%" character is replaced with
-the processor ID from 0 to P-1.  An additional file with the "%"
-replaced by "base" is also written, which contains global information.
+poly.restart.2000, etc.</p>
+<p>If a &#8220;%&#8221; character appears in the restart filename(s), then one file
+is written for each processor and the &#8220;%&#8221; character is replaced with
+the processor ID from 0 to P-1.  An additional file with the &#8220;%&#8221;
+replaced by &#8220;base&#8221; is also written, which contains global information.
 For example, the files written on step 1000 for filename restart.%
 would be restart.base.1000, restart.0.1000, restart.1.1000, ...,
 restart.P-1.1000.  This creates smaller files and can be a fast mode
 of output and subsequent input on parallel machines that support
-parallel I/O.  The optional <I>fileper</I> and <I>nfile</I> keywords discussed
-below can alter the number of files written.
-</P>
-<P>The restart file can also be written in parallel as one large binary
+parallel I/O.  The optional <em>fileper</em> and <em>nfile</em> keywords discussed
+below can alter the number of files written.</p>
+<p>The restart file can also be written in parallel as one large binary
 file via the MPI-IO library, which is part of the MPI standard for
 versions 2.0 and above.  Using MPI-IO requires two steps.  First,
-build LAMMPS with its MPIIO package installed, e.g.
-</P>
-<PRE>make yes-mpiio    # installs the MPIIO package
-make g++          # build LAMMPS for your platform 
-</PRE>
-<P>Second, use a restart filename which contains ".mpiio".  Note that it
-does not have to end in ".mpiio", just contain those characters.
+build LAMMPS with its MPIIO package installed, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>make yes-mpiio    # installs the MPIIO package
+make g++          # build LAMMPS for your platform
+</pre></div>
+</div>
+<p>Second, use a restart filename which contains &#8221;.mpiio&#8221;.  Note that it
+does not have to end in &#8221;.mpiio&#8221;, just contain those characters.
 Unlike MPI-IO dump files, a particular restart file must be both
-written and read using MPI-IO.
-</P>
-<P>Restart files are written on timesteps that are a multiple of N but
+written and read using MPI-IO.</p>
+<p>Restart files are written on timesteps that are a multiple of N but
 not on the first timestep of a run or minimization.  You can use the
-<A HREF = "write_restart.html">write_restart</A> command to write a restart file
+<a class="reference internal" href="write_restart.html"><em>write_restart</em></a> command to write a restart file
 before a run begins.  A restart file is not written on the last
 timestep of a run unless it is a multiple of N.  A restart file is
-written on the last timestep of a minimization if N > 0 and the
-minimization converges.
-</P>
-<P>Instead of a numeric value, N can be specifed as an <A HREF = "variable.html">equal-style
-variable</A>, which should be specified as v_name, where
+written on the last timestep of a minimization if N &gt; 0 and the
+minimization converges.</p>
+<p>Instead of a numeric value, N can be specifed as an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a>, which should be specified as v_name, where
 name is the variable name.  In this case, the variable is evaluated at
 the beginning of a run to determine the next timestep at which a
 restart file will be written out.  On that timestep, the variable will
 be evaluated again to determine the next timestep, etc.  Thus the
 variable should return timestep values.  See the stagger() and
-logfreq() and stride() math functions for <A HREF = "variable.html">equal-style
-variables</A>, as examples of useful functions to use in
+logfreq() and stride() math functions for <a class="reference internal" href="variable.html"><em>equal-style variables</em></a>, as examples of useful functions to use in
 this context.  Other similar math functions could easily be added as
-options for <A HREF = "variable.html">equal-style variables</A>.
-</P>
-<P>For example, the following commands will write restart files 
+options for <a class="reference internal" href="variable.html"><em>equal-style variables</em></a>.</p>
+<p>For example, the following commands will write restart files
 every step from 1100 to 1200, and could be useful for debugging
-a simulation where something goes wrong at step 1163:
-</P>
-<PRE>variable	s equal stride(1100,1200,1)
-restart		v_s tmp.restart 
-</PRE>
-<HR>
-
-<P>See the <A HREF = "read_restart.html">read_restart</A> command for information about
-what is stored in a restart file.  
-</P>
-<P>Restart files can be read by a <A HREF = "read_restart.html">read_restart</A>
+a simulation where something goes wrong at step 1163:</p>
+<div class="highlight-python"><div class="highlight"><pre>variable     s equal stride(1100,1200,1)
+restart              v_s tmp.restart
+</pre></div>
+</div>
+<hr class="docutils" />
+<p>See the <a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for information about
+what is stored in a restart file.</p>
+<p>Restart files can be read by a <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
 command to restart a simulation from a particular state.  Because the
 file is binary (to enable exact restarts), it may not be readable on
-another machine.  In this case, you can use the <A HREF = "Section_start.html#start_7">-r command-line
-switch</A> to convert a restart file to a data
-file.
-</P>
-<P>IMPORTANT NOTE: Although the purpose of restart files is to enable
+another machine.  In this case, you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-r command-line switch</span></a> to convert a restart file to a data
+file.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Although the purpose of restart files is to enable
 restarting a simulation from where it left off, not all information
 about a simulation is stored in the file.  For example, the list of
 fixes that were specified during the initial run is not stored, which
@@ -146,42 +248,104 @@ means the new input script must specify any fixes you want to use.
 Even when restart information is stored in the file, as it is for some
 fixes, commands may need to be re-specified in the new input script,
 in order to re-use that information.  See the
-<A HREF = "read_restart.html">read_restart</A> command for information about what is
-stored in a restart file.
-</P>
-<HR>
-
-<P>The optional <I>nfile</I> or <I>fileper</I> keywords can be used in conjunction
-with the "%" wildcard character in the specified restart file name(s).
-As explained above, the "%" character causes the restart file to be
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for information about what is
+stored in a restart file.</p>
+</div>
+<hr class="docutils" />
+<p>The optional <em>nfile</em> or <em>fileper</em> keywords can be used in conjunction
+with the &#8220;%&#8221; wildcard character in the specified restart file name(s).
+As explained above, the &#8220;%&#8221; character causes the restart file to be
 written in pieces, one piece for each of P processors.  By default P =
-the number of processors the simulation is running on.  The <I>nfile</I> or
-<I>fileper</I> keyword can be used to set P to a smaller value, which can
-be more efficient when running on a large number of processors.
-</P>
-<P>The <I>nfile</I> keyword sets P to the specified Nf value.  For example, if
+the number of processors the simulation is running on.  The <em>nfile</em> or
+<em>fileper</em> keyword can be used to set P to a smaller value, which can
+be more efficient when running on a large number of processors.</p>
+<p>The <em>nfile</em> keyword sets P to the specified Nf value.  For example, if
 Nf = 4, and the simulation is running on 100 processors, 4 files will
 be written, by processors 0,25,50,75.  Each will collect information
-from itself and the next 24 processors and write it to a restart file.
-</P>
-<P>For the <I>fileper</I> keyword, the specified value of Np means write one
+from itself and the next 24 processors and write it to a restart file.</p>
+<p>For the <em>fileper</em> keyword, the specified value of Np means write one
 file for every Np processors.  For example, if Np = 4, every 4th
 processor (0,4,8,12,etc) will collect information from itself and the
-next 3 processors and write it to a restart file.
-</P>
-<HR>
+next 3 processors and write it to a restart file.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>To write and read restart files in parallel with MPI-IO, the MPIIO
+package must be installed.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="write_restart.html"><em>write_restart</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>restart 0
+</pre></div>
+</div>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>To write and read restart files in parallel with MPI-IO, the MPIIO
-package must be installed.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "write_restart.html">write_restart</A>, <A HREF = "read_restart.html">read_restart</A>
-</P>
-<P><B>Default:</B>
-</P>
-<PRE>restart 0 
-</PRE>
-</HTML>
+
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diff --git a/doc/run.html b/doc/run.html
index 3ccb7bb700..b7ed152afd 100644
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+++ b/doc/run.html
@@ -1,215 +1,385 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>run command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>run N keyword values ... 
-</PRE>
-<UL><LI>N = # of timesteps 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>upto</I> or <I>start</I> or <I>stop</I> or <I>pre</I> or <I>post</I> or <I>every</I> 
-
-<PRE>  <I>upto</I> value = none
-  <I>start</I> value = N1
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>run command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="run-command">
+<span id="index-0"></span><h1>run command<a class="headerlink" href="#run-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>run N keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>N = # of timesteps</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>upto</em> or <em>start</em> or <em>stop</em> or <em>pre</em> or <em>post</em> or <em>every</em></li>
+</ul>
+<pre class="literal-block">
+<em>upto</em> value = none
+  <em>start</em> value = N1
     N1 = timestep at which 1st run started
-  <I>stop</I> value = N2
+  <em>stop</em> value = N2
     N2 = timestep at which last run will end
-  <I>pre</I> value = <I>no</I> or <I>yes</I>
-  <I>post</I> value = <I>no</I> or <I>yes</I> 
-  <I>every</I> values = M c1 c2 ...
+  <em>pre</em> value = <em>no</em> or <em>yes</em>
+  <em>post</em> value = <em>no</em> or <em>yes</em>
+  <em>every</em> values = M c1 c2 ...
     M = break the run into M-timestep segments and invoke one or more commands between each segment
     c1,c2,...,cN = one or more LAMMPS commands, each enclosed in quotes
-    c1 = NULL means no command will be invoked 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>run 10000
+    c1 = NULL means no command will be invoked
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>run 10000
 run 1000000 upto
 run 100 start 0 stop 1000
 run 1000 pre no post yes
-run 100000 start 0 stop 1000000 every 1000 "print 'Protein Rg = $r'"
-run 100000 every 1000 NULL 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Run or continue dynamics for a specified number of timesteps.
-</P>
-<P>When the <A HREF = "run_style.html">run style</A> is <I>respa</I>, N refers to outer
-loop (largest) timesteps.
-</P>
-<P>A value of N = 0 is acceptable; only the thermodynamics of the system
-are computed and printed without taking a timestep.
-</P>
-<P>The <I>upto</I> keyword means to perform a run starting at the current
+run 100000 start 0 stop 1000000 every 1000 &quot;print &#39;Protein Rg = $r&#39;&quot;
+run 100000 every 1000 NULL
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Run or continue dynamics for a specified number of timesteps.</p>
+<p>When the <a class="reference internal" href="run_style.html"><em>run style</em></a> is <em>respa</em>, N refers to outer
+loop (largest) timesteps.</p>
+<p>A value of N = 0 is acceptable; only the thermodynamics of the system
+are computed and printed without taking a timestep.</p>
+<p>The <em>upto</em> keyword means to perform a run starting at the current
 timestep up to the specified timestep.  E.g. if the current timestep
-is 10,000 and "run 100000 upto" is used, then an additional 90,000
+is 10,000 and &#8220;run 100000 upto&#8221; is used, then an additional 90,000
 timesteps will be run.  This can be useful for very long runs on a
 machine that allocates chunks of time and terminate your job when time
 is exceeded.  If you need to restart your script multiple times
 (reading in the last restart file), you can keep restarting your
 script with the same run command until the simulation finally
-completes.
-</P>
-<P>The <I>start</I> or <I>stop</I> keywords can be used if multiple runs are being
-performed and you want a <A HREF = "fix.html">fix</A> command that changes some
+completes.</p>
+<p>The <em>start</em> or <em>stop</em> keywords can be used if multiple runs are being
+performed and you want a <a class="reference internal" href="fix.html"><em>fix</em></a> command that changes some
 value over time (e.g. temperature) to make the change across the
 entire set of runs and not just a single run.  See the doc page for
-individual fixes to see which ones can be used with the <I>start/stop</I>
-keywords.
-</P>
-<P>For example, consider this fix followed by 10 run commands:
-</P>
-<PRE>fix	     1 all nvt 200.0 300.0 1.0
-run	     1000 start 0 stop 10000
-run	     1000 start 0 stop 10000
+individual fixes to see which ones can be used with the <em>start/stop</em>
+keywords.</p>
+<p>For example, consider this fix followed by 10 run commands:</p>
+<div class="highlight-python"><div class="highlight"><pre>fix       1 all nvt 200.0 300.0 1.0
+run       1000 start 0 stop 10000
+run       1000 start 0 stop 10000
 ...
-run	     1000 start 0 stop 10000 
-</PRE>
-<P>The NVT fix ramps the target temperature from 200.0 to 300.0 during a
+run       1000 start 0 stop 10000
+</pre></div>
+</div>
+<p>The NVT fix ramps the target temperature from 200.0 to 300.0 during a
 run.  If the run commands did not have the start/stop keywords (just
-"run 1000"), then the temperature would ramp from 200.0 to 300.0
+&#8220;run 1000&#8221;), then the temperature would ramp from 200.0 to 300.0
 during the 1000 steps of each run.  With the start/stop keywords, the
-ramping takes place over the 10000 steps of all runs together.
-</P>
-<P>The <I>pre</I> and <I>post</I> keywords can be used to streamline the setup,
+ramping takes place over the 10000 steps of all runs together.</p>
+<p>The <em>pre</em> and <em>post</em> keywords can be used to streamline the setup,
 clean-up, and associated output to the screen that happens before and
 after a run.  This can be useful if you wish to do many short runs in
 succession (e.g. LAMMPS is being called as a library which is doing
-other computations between successive short LAMMPS runs).
-</P>
-<P>By default (pre and post = yes), LAMMPS creates neighbor lists,
+other computations between successive short LAMMPS runs).</p>
+<p>By default (pre and post = yes), LAMMPS creates neighbor lists,
 computes forces, and imposes fix constraints before every run.  And
 after every run it gathers and prints timings statistics.  If a run is
 just a continuation of a previous run (i.e. no settings are changed),
 the initial computation is not necessary; the old neighbor list is
-still valid as are the forces.  So if <I>pre</I> is specified as "no" then
+still valid as are the forces.  So if <em>pre</em> is specified as &#8220;no&#8221; then
 the initial setup is skipped, except for printing thermodynamic info.
-Note that if <I>pre</I> is set to "no" for the very 1st run LAMMPS
+Note that if <em>pre</em> is set to &#8220;no&#8221; for the very 1st run LAMMPS
 performs, then it is overridden, since the initial setup computations
-must be done.
-</P>
-<P>IMPORTANT NOTE: If your input script changes the system between 2
+must be done.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If your input script changes the system between 2
 runs, then the initial setup must be performed to insure the change is
 recognized by all parts of the code that are affected.  Examples are
-adding a <A HREF = "fix.html">fix</A> or <A HREF = "dump.html">dump</A> or <A HREF = "compute.html">compute</A>,
-changing a <A HREF = "neigh_modify.html">neighbor</A> list parameter, or writing
+adding a <a class="reference internal" href="fix.html"><em>fix</em></a> or <a class="reference internal" href="dump.html"><em>dump</em></a> or <a class="reference internal" href="compute.html"><em>compute</em></a>,
+changing a <a class="reference internal" href="neigh_modify.html"><em>neighbor</em></a> list parameter, or writing
 restart file which can migrate atoms between processors.  LAMMPS has
 no easy way to check if this has happened, but it is an error to use
-the <I>pre no</I> option in this case.
-</P>
-<P>If <I>post</I> is specified as "no", the full timing summary is skipped;
-only a one-line summary timing is printed.
-</P>
-<P>The <I>every</I> keyword provides a means of breaking a LAMMPS run into a
+the <em>pre no</em> option in this case.</p>
+</div>
+<p>If <em>post</em> is specified as &#8220;no&#8221;, the full timing summary is skipped;
+only a one-line summary timing is printed.</p>
+<p>The <em>every</em> keyword provides a means of breaking a LAMMPS run into a
 series of shorter runs.  Optionally, one or more LAMMPS commands (c1,
 c2, ..., cN) will be executed in between the short runs.  If used, the
-<I>every</I> keyword must be the last keyword, since it has a variable
+<em>every</em> keyword must be the last keyword, since it has a variable
 number of arguments.  Each of the trailing arguments is a single
 LAMMPS command, and each command should be enclosed in quotes, so that
 the entire command will be treated as a single argument.  This will
 also prevent any variables in the command from being evaluated until
 it is executed multiple times during the run.  Note that if a command
-itself needs one of its arguments quoted (e.g. the <A HREF = "print.html">print</A>
+itself needs one of its arguments quoted (e.g. the <a class="reference internal" href="print.html"><em>print</em></a>
 command), then you can use a combination of single and double quotes,
-as in the example above or below.
-</P>
-<P>The <I>every</I> keyword is a means to avoid listing a long series of runs
+as in the example above or below.</p>
+<p>The <em>every</em> keyword is a means to avoid listing a long series of runs
 and interleaving commands in your input script.  For example, a
-<A HREF = "print.html">print</A> command could be invoked or a <A HREF = "fix.html">fix</A> could
+<a class="reference internal" href="print.html"><em>print</em></a> command could be invoked or a <a class="reference internal" href="fix.html"><em>fix</em></a> could
 be redefined, e.g. to reset a thermostat temperature.  Or this could
 be useful for invoking a command you have added to LAMMPS that wraps
 some other code (e.g. as a library) to perform a computation
-periodically during a long LAMMPS run.  See <A HREF = "Section_modify.html">this
-section</A> of the documentation for info about how
-to add new commands to LAMMPS.  See <A HREF = "Section_howto.html#howto_10">this
-section</A> of the documentation for ideas
-about how to couple LAMMPS to other codes.
-</P>
-<P>With the <I>every</I> option, N total steps are simulated, in shorter runs
+periodically during a long LAMMPS run.  See <a class="reference internal" href="Section_modify.html"><em>this section</em></a> of the documentation for info about how
+to add new commands to LAMMPS.  See <a class="reference internal" href="Section_howto.html#howto-10"><span>this section</span></a> of the documentation for ideas
+about how to couple LAMMPS to other codes.</p>
+<p>With the <em>every</em> option, N total steps are simulated, in shorter runs
 of M steps each.  After each M-length run, the specified commands are
 invoked.  If only a single command is specified as NULL, then no
-command is invoked.  Thus these lines:
-</P>
-<PRE>variable q equal x[100]
-run 6000 every 2000 "print 'Coord = $q'" 
-</PRE>
-<P>are the equivalent of:
-</P>
-<PRE>variable q equal x[100]
+command is invoked.  Thus these lines:</p>
+<div class="highlight-python"><div class="highlight"><pre>variable q equal x[100]
+run 6000 every 2000 &quot;print &#39;Coord = $q&#39;&quot;
+</pre></div>
+</div>
+<p>are the equivalent of:</p>
+<div class="highlight-python"><div class="highlight"><pre>variable q equal x[100]
 run 2000
-print "Coord = $q"
+print &quot;Coord = $q&quot;
 run 2000
-print "Coord = $q"
+print &quot;Coord = $q&quot;
 run 2000
-print "Coord = $q" 
-</PRE>
-<P>which does 3 runs of 2000 steps and prints the x-coordinate of a
-particular atom between runs.  Note that the variable "$q" will
-be evaluated afresh each time the print command is executed.
-</P>
-<P>Note that by using the line continuation character "&", the run every
+print &quot;Coord = $q&quot;
+</pre></div>
+</div>
+<p>which does 3 runs of 2000 steps and prints the x-coordinate of a
+particular atom between runs.  Note that the variable &#8220;$q&#8221; will
+be evaluated afresh each time the print command is executed.</p>
+<p>Note that by using the line continuation character &#8220;&amp;&#8221;, the run every
 command can be spread across many lines, though it is still a single
-command:
-</P>
-<PRE>run 100000 every 1000 &
-  "print 'Minimum value = $a'" &
-  "print 'Maximum value = $b'" &
-  "print 'Temp = $c'" &
-  "print 'Press = $d'" 
-</PRE>
-<P>If the <I>pre</I> and <I>post</I> options are set to "no" when used with the
-<I>every</I> keyword, then the 1st run will do the full setup and the last
+command:</p>
+<div class="highlight-python"><div class="highlight"><pre>run 100000 every 1000 &amp;
+  &quot;print &#39;Minimum value = $a&#39;&quot; &amp;
+  &quot;print &#39;Maximum value = $b&#39;&quot; &amp;
+  &quot;print &#39;Temp = $c&#39;&quot; &amp;
+  &quot;print &#39;Press = $d&#39;&quot;
+</pre></div>
+</div>
+<p>If the <em>pre</em> and <em>post</em> options are set to &#8220;no&#8221; when used with the
+<em>every</em> keyword, then the 1st run will do the full setup and the last
 run will print the full timing summary, but these operations will be
-skipped for intermediate runs.
-</P>
-<P>IMPORTANT NOTE: You might hope to specify a command that exits the run
-by jumping out of the loop, e.g.
-</P>
-<PRE>variable t equal temp
-run 10000 every 100 "if '$t < 300.0' then 'jump SELF afterrun'" 
-</PRE>
-<P>Unfortunately this will not currently work.  The run command simply
+skipped for intermediate runs.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">You might hope to specify a command that exits the run
+by jumping out of the loop, e.g.</p>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>variable t equal temp
+run 10000 every 100 &quot;if &#39;$t &lt; 300.0&#39; then &#39;jump SELF afterrun&#39;&quot;
+</pre></div>
+</div>
+<p>Unfortunately this will not currently work.  The run command simply
 executes each command one at a time each time it pauses, then
 continues the run.  You can replace the jump command with a simple
-<A HREF = "quit.html">quit</A> command and cause LAMMPS to exit during the
-middle of a run when the condition is met.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>When not using the <I>upto</I> keyword, the number of specified timesteps N
+<a class="reference internal" href="quit.html"><em>quit</em></a> command and cause LAMMPS to exit during the
+middle of a run when the condition is met.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>When not using the <em>upto</em> keyword, the number of specified timesteps N
 must fit in a signed 32-bit integer, so you are limited to slightly
-more than 2 billion steps (2^31) in a single run.  When using <I>upto</I>,
+more than 2 billion steps (2^31) in a single run.  When using <em>upto</em>,
 N can be larger than a signed 32-bit integer, however the difference
 between N and the current timestep must still be no larger than
-2^31 steps.  
-</P>
-<P>However, with or without the <I>upto</I> keyword, you can perform
+2^31 steps.</p>
+<p>However, with or without the <em>upto</em> keyword, you can perform
 successive runs to run a simulation for any number of steps (ok, up to
 2^63 total steps).  I.e. the timestep counter within LAMMPS is a
-64-bit signed integer.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "minimize.html">minimize</A>, <A HREF = "run_style.html">run_style</A>,
-<A HREF = "temper.html">temper</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are start = the current timestep, stop = current
-timestep + N, pre = yes, and post = yes.
-</P>
-</HTML>
+64-bit signed integer.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="minimize.html"><em>minimize</em></a>, <a class="reference internal" href="run_style.html"><em>run_style</em></a>,
+<a class="reference internal" href="temper.html"><em>temper</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are start = the current timestep, stop = current
+timestep + N, pre = yes, and post = yes.</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
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diff --git a/doc/run_style.html b/doc/run_style.html
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+++ b/doc/run_style.html
@@ -1,201 +1,303 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>run_style command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>run_style style args 
-</PRE>
-<UL><LI>style = <I>verlet</I> or <I>verlet/split</I> or <I>respa</I> or <I>respa/omp</I> 
-
-<PRE>  <I>verlet</I> args = none
-  <I>verlet/split</I> args = none
-  <I>respa</I> args = N n1 n2 ... keyword values ...
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>run_style command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="run-style-command">
+<span id="index-0"></span><h1>run_style command<a class="headerlink" href="#run-style-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>run_style style args
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>verlet</em> or <em>verlet/split</em> or <em>respa</em> or <em>respa/omp</em></li>
+</ul>
+<pre class="literal-block">
+<em>verlet</em> args = none
+  <em>verlet/split</em> args = none
+  <em>respa</em> args = N n1 n2 ... keyword values ...
     N = # of levels of rRESPA
     n1, n2, ... = loop factor between rRESPA levels (N-1 values)
     zero or more keyword/value pairings may be appended to the loop factors
-    keyword = <I>bond</I> or <I>angle</I> or <I>dihedral</I> or <I>improper</I> or
-	      <I>pair</I> or <I>inner</I> or <I>middle</I> or <I>outer</I> or <I>hybrid</I> or <I>kspace</I>
-      <I>bond</I> value = M
+    keyword = <em>bond</em> or <em>angle</em> or <em>dihedral</em> or <em>improper</em> or
+           <em>pair</em> or <em>inner</em> or <em>middle</em> or <em>outer</em> or <em>hybrid</em> or <em>kspace</em>
+      <em>bond</em> value = M
         M = which level (1-N) to compute bond forces in
-      <I>angle</I> value = M
+      <em>angle</em> value = M
         M = which level (1-N) to compute angle forces in
-      <I>dihedral</I> value = M
+      <em>dihedral</em> value = M
         M = which level (1-N) to compute dihedral forces in
-      <I>improper</I> value = M
+      <em>improper</em> value = M
         M = which level (1-N) to compute improper forces in
-      <I>pair</I> value = M
+      <em>pair</em> value = M
         M = which level (1-N) to compute pair forces in
-      <I>inner</I> values = M cut1 cut2
+      <em>inner</em> values = M cut1 cut2
         M = which level (1-N) to compute pair inner forces in
-	cut1 = inner cutoff between pair inner and
-	       pair middle or outer  (distance units)
-	cut2 = outer cutoff between pair inner and
-	       pair middle or outer  (distance units)
-      <I>middle</I> values = M cut1 cut2
+     cut1 = inner cutoff between pair inner and
+            pair middle or outer  (distance units)
+     cut2 = outer cutoff between pair inner and
+            pair middle or outer  (distance units)
+      <em>middle</em> values = M cut1 cut2
         M = which level (1-N) to compute pair middle forces in
-	cut1 = inner cutoff between pair middle and pair outer (distance units)
-	cut2 = outer cutoff between pair middle and pair outer (distance units)
-      <I>outer</I> value = M
+     cut1 = inner cutoff between pair middle and pair outer (distance units)
+     cut2 = outer cutoff between pair middle and pair outer (distance units)
+      <em>outer</em> value = M
         M = which level (1-N) to compute pair outer forces in
-      <I>hybrid</I> values = M1 [M2 ...] (as many values as there are hybrid sub-styles 
+      <em>hybrid</em> values = M1 [M2 ...] (as many values as there are hybrid sub-styles
         M1 = which level (1-N) to compute the first pair_style hybrid sub-style in
         M2 = which level (1-N) to compute the second pair_style hybrid sub-style in
         ...
-      <I>kspace</I> value = M
-        M = which level (1-N) to compute kspace forces in 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>run_style verlet
+      <em>kspace</em> value = M
+        M = which level (1-N) to compute kspace forces in
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>run_style verlet
 run_style respa 4 2 2 2 bond 1 dihedral 2 pair 3 kspace 4
-run_style respa 4 2 2 2 bond 1 dihedral 2 inner 3 5.0 6.0 outer 4 kspace 4 
-</PRE>
-<PRE>run_style respa 3 4 2 bond 1 hybrid 2 2 1 kspace 3 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Choose the style of time integrator used for molecular dynamics
-simulations performed by LAMMPS.
-</P>
-<P>The <I>verlet</I> style is a standard velocity-Verlet integrator.
-</P>
-<HR>
-
-<P>The <I>verlet/split</I> style is also a velocity-Verlet integrator, but it
+run_style respa 4 2 2 2 bond 1 dihedral 2 inner 3 5.0 6.0 outer 4 kspace 4
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>run_style respa 3 4 2 bond 1 hybrid 2 2 1 kspace 3
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Choose the style of time integrator used for molecular dynamics
+simulations performed by LAMMPS.</p>
+<p>The <em>verlet</em> style is a standard velocity-Verlet integrator.</p>
+<hr class="docutils" />
+<p>The <em>verlet/split</em> style is also a velocity-Verlet integrator, but it
 splits the force calculation within each timestep over 2 partitions of
-processors.  See <A HREF = "Section_start.html#start_7">Section_start 6</A> for an
-explanation of the -partition command-line switch.
-</P>
-<P>Specifically, this style performs all computation except the
-<A HREF = "kspace_style.html">kspace_style</A> portion of the force field on the 1st
-partition.  This include the <A HREF = "pair_style.html">pair style</A>, <A HREF = "bond_style.html">bond
-style</A>, <A HREF = "neighbor.html">neighbor list building</A>,
-<A HREF = "fix.html">fixes</A> including time intergration, and output.  The
-<A HREF = "kspace_style.html">kspace_style</A> portion of the calculation is
-performed on the 2nd partition.
-</P>
-<P>This is most useful for the PPPM kspace_style when its performance on
+processors.  See <a class="reference internal" href="Section_start.html#start-7"><span>Section_start 6</span></a> for an
+explanation of the -partition command-line switch.</p>
+<p>Specifically, this style performs all computation except the
+<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> portion of the force field on the 1st
+partition.  This include the <a class="reference internal" href="pair_style.html"><em>pair style</em></a>, <a class="reference internal" href="bond_style.html"><em>bond style</em></a>, <a class="reference internal" href="neighbor.html"><em>neighbor list building</em></a>,
+<a class="reference internal" href="fix.html"><em>fixes</em></a> including time intergration, and output.  The
+<a class="reference internal" href="kspace_style.html"><em>kspace_style</em></a> portion of the calculation is
+performed on the 2nd partition.</p>
+<p>This is most useful for the PPPM kspace_style when its performance on
 a large number of processors degrades due to the cost of communication
 in its 3d FFTs.  In this scenario, splitting your P total processors
 into 2 subsets of processors, P1 in the 1st partition and P2 in the
 2nd partition, can enable your simulation to run faster.  This is
 because the long-range forces in PPPM can be calculated at the same
 time as pair-wise and bonded forces are being calculated, and the FFTs
-can actually speed up when running on fewer processors.
-</P>
-<P>To use this style, you must define 2 partitions where P1 is a multiple
+can actually speed up when running on fewer processors.</p>
+<p>To use this style, you must define 2 partitions where P1 is a multiple
 of P2.  Typically having P1 be 3x larger than P2 is a good choice.
 The 3d processor layouts in each partition must overlay in the
 following sense.  If P1 is a Px1 by Py1 by Pz1 grid, and P2 = Px2 by
 Py2 by Pz2, then Px1 must be an integer multiple of Px2, and similarly
-for Py1 a multiple of Py2, and Pz1 a multiple of Pz2.
-</P>
-<P>Typically the best way to do this is to let the 1st partition choose
-its onn optimal layout, then require the 2nd partition's layout to
+for Py1 a multiple of Py2, and Pz1 a multiple of Pz2.</p>
+<p>Typically the best way to do this is to let the 1st partition choose
+its onn optimal layout, then require the 2nd partition&#8217;s layout to
 match the integer multiple constraint.  See the
-<A HREF = "processors.html">processors</A> command with its <I>part</I> keyword for a way
-to control this, e.g.
-</P>
-<PRE>procssors * * * part 1 2 multiple 
-</PRE>
-<P>You can also use the <A HREF = "partition.html">partition</A> command to explicitly
+<a class="reference internal" href="processors.html"><em>processors</em></a> command with its <em>part</em> keyword for a way
+to control this, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>procssors * * * part 1 2 multiple
+</pre></div>
+</div>
+<p>You can also use the <a class="reference internal" href="partition.html"><em>partition</em></a> command to explicitly
 specity the processor layout on each partition.  E.g. for 2 partitions
-of 60 and 15 processors each:
-</P>
-<PRE>partition yes 1 processors 3 4 5
-partition yes 2 processors 3 1 5 
-</PRE>
-<P>When you run in 2-partition mode with the <I>verlet/split</I> style, the
+of 60 and 15 processors each:</p>
+<div class="highlight-python"><div class="highlight"><pre>partition yes 1 processors 3 4 5
+partition yes 2 processors 3 1 5
+</pre></div>
+</div>
+<p>When you run in 2-partition mode with the <em>verlet/split</em> style, the
 thermodyanmic data for the entire simulation will be output to the log
 and screen file of the 1st partition, which are log.lammps.0 and
-screen.0 by default; see the "-plog and -pscreen command-line
-switches"Section_start.html#start_7 to change this.  The log and
+screen.0 by default; see the &#8220;-plog and -pscreen command-line
+switches&#8221;Section_start.html#start_7 to change this.  The log and
 screen file for the 2nd partition will not contain thermodynamic
-output beyone the 1st timestep of the run.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-performance details of the speed-up offered by the <I>verlet/split</I>
+output beyone the 1st timestep of the run.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+performance details of the speed-up offered by the <em>verlet/split</em>
 style.  One important performance consideration is the assignemnt of
 logical processors in the 2 partitions to the physical cores of a
-parallel machine.  The <A HREF = "processors.html">processors</A> command has
+parallel machine.  The <a class="reference internal" href="processors.html"><em>processors</em></a> command has
 options to support this, and strategies are discussed in
-<A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.
-</P>
-<HR>
-
-<P>The <I>respa</I> style implements the rRESPA multi-timescale integrator
-<A HREF = "#Tuckerman">(Tuckerman)</A> with N hierarchical levels, where level 1 is
+<a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.</p>
+<hr class="docutils" />
+<p>The <em>respa</em> style implements the rRESPA multi-timescale integrator
+<a class="reference internal" href="#tuckerman"><span>(Tuckerman)</span></a> with N hierarchical levels, where level 1 is
 the innermost loop (shortest timestep) and level N is the outermost
 loop (largest timestep).  The loop factor arguments specify what the
 looping factor is between levels.  N1 specifies the number of
 iterations of level 1 for a single iteration of level 2, N2 is the
 iterations of level 2 per iteration of level 3, etc.  N-1 looping
-parameters must be specified.
-</P>
-<P>The <A HREF = "timestep.html">timestep</A> command sets the timestep for the
+parameters must be specified.</p>
+<p>The <a class="reference internal" href="timestep.html"><em>timestep</em></a> command sets the timestep for the
 outermost rRESPA level.  Thus if the example command above for a
 4-level rRESPA had an outer timestep of 4.0 fmsec, the inner timestep
 would be 8x smaller or 0.5 fmsec.  All other LAMMPS commands that
-specify number of timesteps (e.g. <A HREF = "neigh_modify.html">neigh_modify</A>
-parameters, <A HREF = "dump.html">dump</A> every N timesteps, etc) refer to the
-outermost timesteps.
-</P>
-<P>The rRESPA keywords enable you to specify at what level of the
+specify number of timesteps (e.g. <a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a>
+parameters, <a class="reference internal" href="dump.html"><em>dump</em></a> every N timesteps, etc) refer to the
+outermost timesteps.</p>
+<p>The rRESPA keywords enable you to specify at what level of the
 hierarchy various forces will be computed.  If not specified, the
 defaults are that bond forces are computed at level 1 (innermost
 loop), angle forces are computed where bond forces are, dihedral
 forces are computed where angle forces are, improper forces are
 computed where dihedral forces are, pair forces are computed at the
 outermost level, and kspace forces are computed where pair forces are.
-The inner, middle, outer forces have no defaults.
-</P>
-<P>The <I>inner</I> and <I>middle</I> keywords take additional arguments for
+The inner, middle, outer forces have no defaults.</p>
+<p>The <em>inner</em> and <em>middle</em> keywords take additional arguments for
 cutoffs that are used by the pairwise force computations.  If the 2
-cutoffs for <I>inner</I> are 5.0 and 6.0, this means that all pairs up to
+cutoffs for <em>inner</em> are 5.0 and 6.0, this means that all pairs up to
 6.0 apart are computed by the inner force.  Those between 5.0 and 6.0
 have their force go ramped to 0.0 so the overlap with the next regime
 (middle or outer) is smooth.  The next regime (middle or outer) will
 compute forces for all pairs from 5.0 outward, with those from 5.0 to
-6.0 having their value ramped in an inverse manner.
-</P>
-<P>Only some pair potentials support the use of the <I>inner</I> and <I>middle</I>
-and <I>outer</I> keywords.  If not, only the <I>pair</I> keyword can be used
+6.0 having their value ramped in an inverse manner.</p>
+<p>Only some pair potentials support the use of the <em>inner</em> and <em>middle</em>
+and <em>outer</em> keywords.  If not, only the <em>pair</em> keyword can be used
 with that pair style, meaning all pairwise forces are computed at the
 same rRESPA level.  See the doc pages for individual pair styles for
-details.i
-</P>
-<P>Another variant to use pair potentials in rRESPA is with the <I>hybrid</I>
-keyword, which requires the use of a <A HREF = "pair_hybrid.html">hybrid pair_style</A>
+details.i</p>
+<p>Another variant to use pair potentials in rRESPA is with the <em>hybrid</em>
+keyword, which requires the use of a <a class="reference internal" href="pair_hybrid.html"><em>hybrid pair_style</em></a>
 In this scenario, different sub-styles of the hybrid pair style are
 evaluated at different rRESPA levels. Thus the hybrid keyword requires
 as many level assignments as there are hybrid substyles which designate
 the respective sub-styles to the rRESPA level according to their order
-of definition in the pair_style command. Since the <I>hybrid</I> designates
-pair force computations, it is mututally exclusive with either the <I>pair</I>
-or the <I>inner</I>/<I>middle</I>/<I>outer</I> keywords.
-</P>
-<P>When using rRESPA (or for any MD simulation) care must be taken to
+of definition in the pair_style command. Since the <em>hybrid</em> designates
+pair force computations, it is mututally exclusive with either the <em>pair</em>
+or the <em>inner</em>/<em>middle</em>/<em>outer</em> keywords.</p>
+<p>When using rRESPA (or for any MD simulation) care must be taken to
 choose a timestep size(s) that insures the Hamiltonian for the chosen
 ensemble is conserved.  For the constant NVE ensemble, total energy
-must be conserved.  Unfortunately, it is difficult to know <I>a priori</I>
+must be conserved.  Unfortunately, it is difficult to know <em>a priori</em>
 how well energy will be conserved, and a fairly long test simulation
 (~10 ps) is usually necessary in order to verify that no long-term
-drift in energy occurs with the trial set of parameters.
-</P>
-<P>With that caveat, a few rules-of-thumb may be useful in selecting
-<I>respa</I> settings.  The following applies mostly to biomolecular
+drift in energy occurs with the trial set of parameters.</p>
+<p>With that caveat, a few rules-of-thumb may be useful in selecting
+<em>respa</em> settings.  The following applies mostly to biomolecular
 simulations using the CHARMM or a similar all-atom force field, but
 the concepts are adaptable to other problems.  Without SHAKE, bonds
 involving hydrogen atoms exhibit high-frequency vibrations and require
@@ -205,19 +307,18 @@ impropers, and dihedrals can be computed on this innermost 0.5 fmsec
 step.  The outermost timestep cannot be greater than 4.0 fmsec without
 risking energy drift.  Smooth switching of forces between the levels
 of the rRESPA hierarchy is also necessary to avoid drift, and a 1-2
-angstrom "healing distance" (the distance between the outer and inner
+angstrom &#8220;healing distance&#8221; (the distance between the outer and inner
 cutoffs) works reasonably well.  We thus recommend the following
-settings for use of the <I>respa</I> style without SHAKE in biomolecular
-simulations:
-</P>
-<PRE>timestep  4.0
-run_style respa 4 2 2 2 inner 2 4.5 6.0 middle 3 8.0 10.0 outer 4 
-</PRE>
-<P>With these settings, users can expect good energy conservation and
-roughly a 2.5 fold speedup over the <I>verlet</I> style with a 0.5 fmsec
-timestep.
-</P>
-<P>If SHAKE is used with the <I>respa</I> style, time reversibility is lost,
+settings for use of the <em>respa</em> style without SHAKE in biomolecular
+simulations:</p>
+<div class="highlight-python"><div class="highlight"><pre>timestep  4.0
+run_style respa 4 2 2 2 inner 2 4.5 6.0 middle 3 8.0 10.0 outer 4
+</pre></div>
+</div>
+<p>With these settings, users can expect good energy conservation and
+roughly a 2.5 fold speedup over the <em>verlet</em> style with a 0.5 fmsec
+timestep.</p>
+<p>If SHAKE is used with the <em>respa</em> style, time reversibility is lost,
 but substantially longer time steps can be achieved.  For biomolecular
 simulations using the CHARMM or similar all-atom force field, bonds
 involving hydrogen atoms exhibit high frequency vibrations and require
@@ -227,72 +328,128 @@ the modes are coupled.  It is therefore desirable to use SHAKE with
 respa in order to freeze out these high frequency motions and increase
 the size of the time steps in the respa hierarchy.  The following
 settings can be used for biomolecular simulations with SHAKE and
-rRESPA:
-</P>
-<PRE>fix             2 all shake 0.000001 500 0 m 1.0 a 1
+rRESPA:</p>
+<div class="highlight-python"><div class="highlight"><pre>fix             2 all shake 0.000001 500 0 m 1.0 a 1
 timestep        4.0
-run_style	respa 2 2 inner 1 4.0 5.0 outer 2 
-</PRE>
-<P>With these settings, users can expect good energy conservation and
-roughly a 1.5 fold speedup over the <I>verlet</I> style with SHAKE and a
-2.0 fmsec timestep.
-</P>
-<P>For non-biomolecular simulations, the <I>respa</I> style can be
+run_style    respa 2 2 inner 1 4.0 5.0 outer 2
+</pre></div>
+</div>
+<p>With these settings, users can expect good energy conservation and
+roughly a 1.5 fold speedup over the <em>verlet</em> style with SHAKE and a
+2.0 fmsec timestep.</p>
+<p>For non-biomolecular simulations, the <em>respa</em> style can be
 advantageous if there is a clear separation of time scales - fast and
 slow modes in the simulation.  Even a LJ system can benefit from
 rRESPA if the interactions are divided by the inner, middle and outer
 keywords.  A 2-fold or more speedup can be obtained while maintaining
 good energy conservation.  In real units, for a pure LJ fluid at
 liquid density, with a sigma of 3.0 angstroms, and epsilon of 0.1
-Kcal/mol, the following settings seem to work well:
-</P>
-<PRE>timestep  36.0  
-run_style respa 3 3 4 inner 1 3.0 4.0 middle 2 6.0 7.0 outer 3 
-</PRE>
-<HR>
-
-<P>The <I>respa/omp</I> styles is a variant of <I>respa</I> adapted for use with
-pair, bond, angle, dihedral, improper, or kspace styles with an <I>omp</I>
-suffix. It is functionally equivalent to <I>respa</I> but performs additional
-operations required for managing <I>omp</I> styles. For more on <I>omp</I> styles
-see the <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual.
+Kcal/mol, the following settings seem to work well:</p>
+<div class="highlight-python"><div class="highlight"><pre>timestep  36.0
+run_style respa 3 3 4 inner 1 3.0 4.0 middle 2 6.0 7.0 outer 3
+</pre></div>
+</div>
+<hr class="docutils" />
+<p>The <em>respa/omp</em> styles is a variant of <em>respa</em> adapted for use with
+pair, bond, angle, dihedral, improper, or kspace styles with an <em>omp</em>
+suffix. It is functionally equivalent to <em>respa</em> but performs additional
+operations required for managing <em>omp</em> styles. For more on <em>omp</em> styles
+see the <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual.
 Accelerated styles take the same arguments and should produce the same
-results, except for round-off and precision issues.
-</P>
-<P>You can specify <I>respa/omp</I> explicitly in your input script, or
-you can use the <A HREF = "Section_start.html#start_7">-suffix command-line switch</A>
-when you invoke LAMMPS, or you can use the <A HREF = "suffix.html">suffix</A>
-command in your input script.
-</P>
-<P>See <A HREF = "Section_accelerate.html">Section_accelerate</A> of the manual for
-more instructions on how to use the accelerated styles effectively.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>The <I>verlet/split</I> style can only be used if LAMMPS was built with the
-REPLICA package. Correspondingly the <I>respa/omp</I> style is available only
-if the USER-OMP package was included. See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A>
-section for more info on packages.
-</P>
-<P>Whenever using rRESPA, the user should experiment with trade-offs in
+results, except for round-off and precision issues.</p>
+<p>You can specify <em>respa/omp</em> explicitly in your input script, or
+you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a>
+when you invoke LAMMPS, or you can use the <a class="reference internal" href="suffix.html"><em>suffix</em></a>
+command in your input script.</p>
+<p>See <a class="reference internal" href="Section_accelerate.html"><em>Section_accelerate</em></a> of the manual for
+more instructions on how to use the accelerated styles effectively.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>The <em>verlet/split</em> style can only be used if LAMMPS was built with the
+REPLICA package. Correspondingly the <em>respa/omp</em> style is available only
+if the USER-OMP package was included. See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a>
+section for more info on packages.</p>
+<p>Whenever using rRESPA, the user should experiment with trade-offs in
 speed and accuracy for their system, and verify that they are
-conserving energy to adequate precision.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "timestep.html">timestep</A>, <A HREF = "run.html">run</A>
-</P>
-<P><B>Default:</B>
-</P>
-<PRE>run_style verlet 
-</PRE>
-<HR>
+conserving energy to adequate precision.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="timestep.html"><em>timestep</em></a>, <a class="reference internal" href="run.html"><em>run</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>run_style verlet
+</pre></div>
+</div>
+<hr class="docutils" />
+<p id="tuckerman"><strong>(Tuckerman)</strong> Tuckerman, Berne and Martyna, J Chem Phys, 97, p 1990
+(1992).</p>
+</div>
+</div>
 
-<A NAME = "Tuckerman"></A>
 
-<P><B>(Tuckerman)</B> Tuckerman, Berne and Martyna, J Chem Phys, 97, p 1990
-(1992).
-</P>
-</HTML>
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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diff --git a/doc/searchindex.js b/doc/searchindex.js
index 42d67d3d0a..37653262c2 100644
--- a/doc/searchindex.js
+++ b/doc/searchindex.js
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12,15,17,39,41,71,91,164,179,184,188,189,190,195,202,205,211,212,269,273,278,286,288,293,301,303,317,326,327,328,329,330,333,354,365,368,384,393,404,418,420,421,423,431,437,440,441],checkf:164,checkqeq:393,checku:164,chem:[6,13,20,21,25,39,40,43,45,46,87,88,112,121,150,151,161,193,198,206,207,214,216,228,229,230,247,248,253,257,260,262,270,274,278,281,282,285,286,287,288,295,304,312,314,318,319,325,328,335,340,344,345,348,349,350,352,353,357,359,360,362,363,369,373,374,377,380,383,384,387,404,411,432,435,437,443],chemic:[9,118,138,143,167,178,179,205,261,266,267,285,319,392,393,400],chemistri:[9,260,261,263,339,357,392,393],chen:290,cheng:348,chenoweth:[392,393],chenoweth_2008:[392,393],chi:[92,133,166,251,261,263,358,360,449],chiefli:391,child:8,chip:[7,12,17,333,436],chipot:193,chiral:312,chmod:[11,12],cho:380,chocol:[7,169],choic:[3,6,12,15,16,18,40,41,54,87,121,123,137,148,164,181,184,185,188,191,194,195,207,213,216,227,229,253,261,270,285,313,319,324,325,328,330,333,364,377,384,388,423,432,433,436,437,442,443,447],choos:[1,3,6,7,8,12,16,17,18,29,39,54,87,117,134,135,168,189,190,191,192,195,202,213,216,227,229,231,232,233,234,235,257,278,282,296,318,319,325,413,418,420,432,438],chose:[408,410],chosen:[2,3,6,12,17,120,144,147,156,164,168,174,179,192,195,202,205,206,214,216,227,229,233,253,256,267,278,282,285,286,291,293,294,300,319,320,325,333,357,361,367,368,371,395,408,418,432,437,443],chri:142,christian:[7,9,14,17],christoph:7,chunk:[],chunkid:[66,75,90,93,104,106,114,124,139,141,181],chute:[4,10,208],ciccotti:273,cieplak:[6,150,435],cii:182,cij:182,circular:[3,6,123,165],circumst:18,circumv:265,citat:[],cite:[3,7,8,12,213],cko:2,cl1:143,clarendon:[29,352],clarifi:[7,408,410],clariti:303,clark:387,class2:[],classic:[0,3,5,6,7,8,9,203,253,260,265,290,314,357],classifi:[9,405],claus:421,clean:[6,12,14,15,17,431],cleanli:[422,451],clear:[],clearli:7,clebsch:120,clermont:[9,13],clever:427,click:[2,11,22,37,44,55,144,152,163,168,210,305,313,328,346,405],client:[210,212],climb:[228,328,437],clinic:[7,13],clo:[133,166,449],clock:[12,418,437],clockwis:296,close:[3,6,11,12,13,39,41,67,121,147,167,190,191,192,207,214,216,229,247,270,273,296,299,317,319,322,324,325,328,333,335,339,349,350,380,384,410,427,433,443,445],closer:[3,41,116,142,166,167,188,192,196,287,328],closest:[190,251,270,293,360,394,404,413],cloud:443,clovertown:18,clsuter:72,clump1:[255,270],clump2:[255,270],clump3:[255,270],clump:270,cluster:[],clutter:[3,9],cmap:423,cmatrix:207,cmax:380,cmd:[11,12,253,434],cmin:380,cmm:[],cn1:182,cn2:182,cna:[],cnn:182,cnr:[9,13],cnt:[364,427],co2:[40,143,273,327],coars:[7,9,29,36,40,54,156,255,270,278,362,395,435],coarser:[319,448],coarsest:120,code:[],coeff:[3,7,8,12,21,22,33,44,50,150,151,152,157,304,305,310,346,364,368,384,397,423,425],coeffcient:423,coeffici:[],coefficienct:353,coefficient0:355,coefficient1:355,coeffieci:[6,337],coeffincientn:355,coexist:[9,205,357],cohes:[6,358,380],coincid:[205,299,344,378,379,418],cold:[6,129,209,329,443],coldest:286,coleman8:9,coleman:[9,118,143,271],colin:9,collabor:[7,8,9,15],collect:[3,6,7,8,9,13,40,42,66,75,83,90,93,98,104,106,114,124,132,139,141,144,167,169,181,193,219,225,255,265,268,270,301,318,327,329,347,367,423,430,436,452],collid:[199,278,300],colliex:143,collinear:[3,255],collis:[3,216,278,296,300,354,361,416],colllis:278,colloid:[],colombo:39,colon:[170,301,424],color1:169,color2:169,color:[3,9,41,167,168,169,188,206,260,265],column:[3,6,9,13,42,63,65,66,67,68,69,71,75,77,79,81,90,92,93,104,106,108,110,113,114,115,116,117,119,120,121,124,132,139,141,142,143,164,167,169,172,180,181,182,183,184,185,186,219,226,227,260,270,279,280,290,300,359,363,392,393,424,438,440,448],colvar:[],colvarmodul:12,com:[],comamnd:194,comand:[191,425],comannd:333,comb3:[],comb:[],comb_1:262,comb_2:262,combiant:350,combin:[3,6,7,9,11,13,36,40,63,65,69,79,87,92,108,115,123,137,167,168,178,183,210,219,229,253,259,282,291,299,302,304,318,319,321,325,333,347,349,350,357,358,364,376,377,396,406,408,410,415,426,431,443,448],come:[],comfort:[12,13],comm:[0,3,12,61,73,210,212,213,319,328,333,353,384,389,407],comm_modifi:[],comm_styl:[],command:[],comment:[2,7,11,12,38,56,150,164,167,214,270,290,327,328,334,355,356,358,368,380,386,393,396,406,407,408,409,410,420,421,423,443,448],commerci:7,commmand:[3,6,12,59,107,248,417,418,420,437,451],common:[],commonli:[3,6,12,17,25,57,59,105,146,167,168,170,314,362,371,396,408,410,423,426,435],commun:[1,3,6,7,8,10,11,12,14,15,16,18,40,41,58,61,62,71,147,148,168,169,188,189,190,192,193,194,210,212,216,218,219,220,229,252,259,261,262,263,270,278,290,301,318,329,330,331,333,354,388,420,421,425,432,433,450,452],communc:318,comp:[7,212,213,273,319,328,357,384,389,394,403,407,409],compact:[63,172,346,405],compani:[5,7],compar:[1,3,4,6,8,12,17,39,86,110,118,127,142,143,152,163,169,198,261,301,303,318,319,326,328,380,418,437,438,443,447],comparison:[],comparison_of_nvidia_graphics_processing_unit:14,compass:[7,21,22,37,43,44,55,151,152,163,304,305,313,345,405],compat:[3,5,7,8,9,11,12,13,17,18,41,71,117,119,155,167,170,174,180,181,182,183,184,185,186,188,252,264,282,285,292,295,298,318,333,365,384,407,420,421,448],compens:[6,189,190,268,329,357],compet:289,competit:319,compil:[3,7,8,9,10,12,13,14,15,16,17,18,19,142,167,168,170,210,289,319,333,423,424,428],compl:17,complain:[12,17],complement:380,complementari:[7,349,369],complet:[3,6,9,12,15,41,59,71,169,184,188,193,219,253,256,259,278,289,291,303,317,328,333,358,412,418,423,428,431,435,437,440,443,448],complex:[6,8,11,12,13,25,40,42,62,120,132,144,145,216,299,316,328,357,407,421,423,426,448],compli:[285,289],complic:[6,7,9,12,13,179,205,421],complier:12,compon:[3,6,8,12,61,63,66,67,73,81,88,89,90,91,93,94,97,104,105,106,107,108,109,110,112,113,117,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,136,137,139,140,141,167,168,169,175,176,180,181,182,183,184,185,186,187,191,192,194,195,200,203,208,212,213,216,219,221,225,226,228,229,230,233,234,235,246,247,249,250,252,253,254,257,268,270,272,273,274,275,278,281,282,283,285,292,293,298,299,300,318,321,325,326,327,328,333,353,357,361,378,379,396,423,424,433,441,448,449],componenet:6,composit:[6,179,216,355],compound:[348,357,358],compres:[71,114,181],compress:[3,6,59,71,114,147,167,168,169,181,194,227,233,257,260],compris:[40,299,367,394,412],compton:[118,143],comptu:[3,6],compuat:319,comput:[],computation:[3,6,189,190,290,339],computational:443,compute_arrai:8,compute_fep:[174,377],compute_group_group:205,compute_inn:8,compute_ke_atom:8,compute_loc:8,compute_modifi:[],compute_peratom:8,compute_sa:[118,271],compute_scalar:8,compute_temp:8,compute_ti:174,compute_vector:8,compute_xrd:143,concaten:[2,3,451],concav:299,concentr:355,concept:[6,124,134,181,432],conceptu:[3,6,71,132,192,194,328,349,364,380,428],concern:[6,73,87,206],concis:[11,289],conclud:12,concret:8,concurr:[9,16,319],conden:[290,408,410],condens:[6,126,290,335,351,355,369],condit:[],conducit:6,conduct:[],cone:426,confid:[3,437],config:[12,167,420],configfil:193,configur:[1,6,12,15,17,38,59,146,164,166,167,168,172,192,193,194,195,199,205,212,213,241,253,261,289,316,326,328,335,339,356,380,406,408,410,418,423,425,426,437],confin:[423,437],conflict:[3,40,384,421],conform:[3,6,13,59,191,192,228,269,274,289,312,328,357,435],confus:3,conjuct:353,conjug:[7,8,213,325,357,392,393],conjunct:[6,7,71,86,87,114,127,132,138,144,148,169,173,174,213,216,220,241,256,257,261,262,263,265,270,278,286,293,298,318,319,328,340,342,346,349,353,357,363,369,387,395,411,423,426,430,443,452],connect:[3,6,87,129,147,191,210,255,270,273,275,328,350,361,404,410,420,421,427,443],conput:3,consecut:[3,11,12,39,71,144,169,173,174,195,210,211,349,369,373,418,424,426],consequ:[1,6,290,368,437],conserv:[3,172,179,191,198,199,206,209,213,215,216,220,225,227,229,241,270,273,281,282,286,293,294,298,328,352,353,361,375,432,437],consid:[6,9,70,71,78,87,115,129,130,147,167,169,173,174,180,182,184,188,190,191,195,217,230,252,270,285,286,289,290,293,319,346,357,364,393,394,404,418,419,421,424,425,426,428,431,433,441,443,448],consider:[6,8,213,214,281,282,283,333,432],consist:[3,6,8,9,11,12,40,42,65,69,79,92,104,108,111,112,115,124,127,129,144,156,166,170,175,176,181,194,195,198,200,203,206,213,214,215,226,229,231,232,233,234,235,236,237,239,240,241,242,244,245,246,247,248,249,257,260,265,267,269,270,281,282,283,284,294,318,319,321,327,328,333,335,339,341,347,349,357,360,378,379,380,384,394,407,413,421,423,424,426,427,428,435,443,448],consistent_fe_initi:178,consit:270,constant:[],constitu:[3,6,219,270,295,299,347,394],constrain:[3,6,8,122,123,124,125,127,130,131,132,133,134,136,137,172,181,195,205,206,211,219,223,255,256,268,270,273,276,286,293,326,327,357,428,435,443],constraint:[],construct:[6,8,14,38,54,56,61,64,67,70,72,73,77,118,120,143,192,229,252,269,299,329,333,352,384,404,406,407,426,427,448],constructor:8,consult:393,consum:[1,265,388,448],consumpt:316,contact:[],contain:[0,1,2,3,4,6,8,9,11,12,13,17,18,19,38,40,41,56,63,87,91,116,118,120,124,132,142,143,144,146,150,152,163,164,167,168,169,170,172,173,174,178,180,181,182,183,184,185,186,188,193,195,200,207,211,212,213,214,216,227,241,251,252,255,256,258,260,263,267,270,271,278,285,289,290,299,300,303,317,319,327,328,331,332,334,335,336,339,348,349,352,355,356,357,364,365,380,386,390,391,392,393,396,406,407,408,409,410,411,418,419,420,421,423,424,425,426,428,430,432,435,437,440,441,443,448,450,452],content:[12,18,393,439,441],context:[3,6,8,12,17,117,169,189,190,195,255,267,294,325,415,423,430,439,447,448,449],contibut:70,contigu:420,contin:16,continu:[0,2,3,5,6,9,12,13,14,41,71,81,103,104,140,169,172,173,174,179,181,182,183,184,185,186,188,191,192,193,194,195,205,206,207,209,210,211,213,214,215,221,226,227,229,231,232,233,234,235,246,247,248,249,254,256,259,260,270,271,274,277,278,280,287,288,290,296,299,303,317,332,333,339,353,354,371,374,392,393,394,409,418,421,423,425,426,431,437,440,441,448,450],continuum:[6,7,9,178,290],contour_integr:178,contract:[59,192,194,229,257,270],contradictori:3,contrain:273,contraint:241,contrari:[207,214],contrast:[1,6,42,55,64,129,194,301,415,451],contrib:290,contribut:[3,5,6,7,8,9,12,13,17,63,66,68,70,71,74,75,77,80,84,87,88,89,90,91,93,102,104,106,107,108,109,110,112,114,117,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,174,179,180,181,182,183,184,185,186,192,205,213,216,219,220,224,230,247,248,255,256,264,267,270,271,273,292,318,326,328,336,353,354,355,357,364,378,379,384,392,393,435,441,443],contributor:12,control:[3,5,6,7,8,11,13,16,27,29,41,87,91,120,153,167,168,172,178,179,188,192,193,194,209,210,213,214,229,231,232,233,234,235,257,262,270,281,282,283,290,294,316,318,330,357,360,392,393,406,410,418,420,432,438,439],control_typ:178,controlfil:393,convect:91,conveni:[6,12,29,167,170,186,271,321,396,448],convent:[3,8,9,29,155,162,163,169,269,275,302,355,357,448],converg:[3,6,41,88,167,168,170,175,188,191,192,200,203,233,260,262,265,269,273,324,325,326,328,348,349,369,418,430,437],convers:[3,8,120,168,169,179,182,257,318,349,350,351,357,369,373,377,387,421,437,447],convert:[2,3,4,5,6,7,8,12,13,20,21,24,28,32,35,36,59,63,71,91,144,151,167,168,169,186,227,301,304,306,309,312,321,328,334,355,408,410,416,421,423,424,425,430,440,443,447,448,450,452],convex:299,convinc:[7,12],cooki:7,cool:[7,134,209,268],cooordin:167,cooper:[5,7],coord123:114,coord1:[3,114,181,184,185],coord2:[3,114,181,184,185],coord3:[3,114,181,184,185],coord:[],coordiat:326,coordin:[1,3,4,6,7,8,11,13,14,15,17,40,41,42,59,61,62,63,66,68,71,74,75,77,81,87,89,90,93,103,104,106,113,114,116,120,127,133,139,141,142,144,148,166,167,168,169,170,172,175,180,181,183,184,185,188,189,190,191,192,193,194,195,198,200,201,203,205,208,209,210,211,212,213,214,226,228,229,231,232,234,235,247,250,251,252,255,256,257,267,268,270,272,273,274,275,276,277,278,280,288,289,290,297,298,300,301,321,326,327,328,333,334,335,338,356,418,423,424,426,428,431,433,437,443,448,449],coordn:[114,181],coorind:104,copi:[0,3,4,8,11,12,15,17,40,119,168,290,328,346,392,421],copper:416,coproccesor:16,coprocessor:[1,4,7,9,16,17,333,436],coproprocessor:17,copy_arrai:8,copyright:[7,8,255],coral:169,core:[],core_shel:126,coreshel:[6,9,342,349,351],cornel:[6,150,435],corner123i:113,corner123x:113,corner123z:113,corner1i:113,corner1x:113,corner1z:113,corner2i:113,corner2x:113,corner2z:113,corner3i:113,corner3x:113,corner3z:113,corner:[3,6,40,113,168,299,300,321,412,423],cornflowerblu:169,cornsilk:169,corpor:16,corr:348,correct:[3,6,9,11,12,16,17,59,87,88,102,110,116,126,131,138,168,194,207,213,229,230,247,255,257,260,289,295,299,318,328,334,335,336,337,338,339,340,341,342,343,344,345,347,348,349,350,351,352,353,354,355,356,357,359,360,361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,387,389,390,391,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,412,414,415,416,423,438,441,443],correction_max_iter:178,correctli:[3,8,9,11,17,71,81,102,103,122,123,125,127,129,130,131,132,133,136,137,140,167,169,175,195,200,203,214,223,229,230,263,270,273,275,277,296,299,328,329,333,351,379,420,421,423,447,449],correl:[],correspond:[1,2,6,8,11,12,14,20,21,22,23,24,25,26,27,28,29,30,31,32,35,38,40,43,44,45,46,47,48,49,51,53,54,56,70,71,87,96,97,109,112,113,114,115,118,119,120,122,123,131,138,143,150,151,152,153,154,155,156,158,159,161,162,164,167,168,169,173,174,175,181,183,184,185,187,190,192,194,201,203,204,208,213,216,217,225,226,227,229,231,232,233,234,235,236,241,244,246,247,249,252,253,257,262,270,272,273,281,283,285,294,295,296,298,299,300,302,304,305,306,307,308,309,312,314,319,323,325,327,328,334,335,337,340,341,342,343,344,345,346,347,348,349,352,353,355,356,357,358,359,360,361,362,363,364,367,369,370,371,372,373,374,375,376,377,378,380,381,384,385,386,387,389,390,392,393,394,395,396,397,406,407,408,409,410,412,414,415,416,418,420,421,423,424,426,436,437,438,440,441,443,448],correspondingli:[378,379,432],cosin:[],cosineshift:27,cosmo:[207,212],cossq:[],cost:[1,6,10,11,12,17,39,41,71,109,118,121,143,168,169,181,184,185,188,189,190,202,229,262,290,318,319,331,349,369,373,384,406,420,432],costheta0:[406,408,410],costheta:390,costli:[11,88,207,329],couett:4,coul:[],could:[2,3,6,9,11,12,17,33,41,50,59,66,71,75,87,90,93,104,106,109,112,114,124,134,139,141,157,167,168,169,173,174,179,181,182,184,188,194,203,212,259,260,261,265,268,270,272,278,279,285,289,290,291,295,299,301,303,310,315,317,324,326,329,333,336,359,363,364,392,393,419,420,421,423,425,427,430,431,439,443,448,449],coulomb:[3,5,6,7,8,9,10,12,14,15,18,88,107,108,121,145,149,261,263,291,318,319,326,333,340,342,343,344,345,348,349,350,351,352,357,361,362,364,369,373,377,384,387,392,393,395,405,410,411,415,428,435,441,443,447],coulommb:6,cound:3,count:[1,3,6,8,10,11,12,41,63,68,77,91,114,116,117,132,142,148,175,176,179,181,183,184,185,187,188,195,200,202,205,211,229,241,256,273,281,282,299,319,326,327,328,330,333,359,363,384,441,448],counter:[296,418,429,431,437],counterbal:209,counterpart:[167,270,418],counterproduct:18,coupl:[],cours:[3,8,138,167,173,174,206,269,275,289,295,297,298,300,301,319,378,397,420,423,436,443,448,450],coval:[6,29,357,380,443],covari:207,cover:[6,71,164,169,178,216,357,367,412],coverag:[71,184],cpc:212,cpp:[1,3,6,8,9,11,12,13,87,167,173,174,203,273],cpu:[1,3,4,9,10,12,14,15,16,17,18,63,71,169,172,198,214,291,316,319,333,346,405,418,436,437,440,441],cpuremain:441,cr2:143,cr3:143,crack:[4,329],crada:[5,7],crai:[5,7,13,18,167],crash:[3,329,443],craympi:333,creat:[],create_atom:[],create_bond:[],create_box:[],create_elementset:178,create_faceset:178,create_nodeset:178,createatom:[],creation:[],crimson:169,critchlei:255,criteria:[3,116,145,168,169,189,190,191,224,326,389,412,425,428,448],criterion:[41,142,144,147,179,188,191,205,241,262,296,301,326,328,348,357,361,428,437,438],criterioni:437,critic:[48,49,227,285,290,326],cross:[3,12,22,71,89,123,152,167,168,180,184,190,194,226,228,247,270,275,277,286,293,305,321,328,344,353,354,355,362,363,364,369,371,373,390,395,408,410,423,427,433,450],crossov:1,crossterm:423,crozier:[0,7,13],crucial:260,crystal:[4,6,13,73,251,252,288,329,427,441,443],crystallin:[6,252,321,409,443],crystallis:285,crystallogr:[118,143],crystallograph:[321,441],crystallographi:[118,143,321],cs1:143,cs_chunk:6,cs_im:[40,423],cs_re:[40,423],csanyi:[120,391,396],cscl:380,csequ:6,csh:[11,12,346],cshrc:[11,12],csic:[356,406,408,410],csinfo:6,csisi:[356,406,408,410],csld:[],cst:355,cstherm:6,cstyle:420,csvr:[],ctcm:[334,355],ctemp_cor:198,cterm:274,ctr:9,ctype:11,cu1:143,cu2:143,cu3au:380,cube:[6,41,142,147,188,198,299,321,443],cubic:[],cuda:[],cuda_arch:15,cuda_get:15,cuda_hom:15,cuda_prec:15,cufft:14,cuh:339,cummul:[3,6,186,189,190,191,193,202,207,213,215,278,281,282,283,284,286,293,363,441],cumul:[6,179,181,183,184,185,199,205,213,227,229,233,241,270,271,328],curli:2,current:[0,1,3,5,6,7,8,9,11,12,13,15,16,17,18,40,41,42,59,61,63,71,73,81,87,102,108,116,117,121,124,132,140,142,145,148,167,168,169,170,173,174,178,179,181,184,185,186,188,189,190,191,192,193,194,195,199,200,203,205,207,210,211,213,219,226,229,230,234,235,241,246,247,249,255,261,262,264,267,268,269,270,273,274,276,277,278,281,282,283,289,290,293,294,295,296,297,298,300,301,303,316,317,318,319,322,323,325,326,327,328,333,339,346,348,352,355,357,358,361,365,368,378,379,380,381,382,384,390,392,393,397,408,410,411,413,418,419,420,421,423,424,425,426,427,429,430,431,433,435,437,438,440,441,448,449,450,451,452],curv:[6,144,205,252],curvatur:[360,394,416],custom:[],cut0:421,cut1:432,cut2:432,cut:[],cuthi:[251,263],cutinn:[341,378,379],cutlo:[251,263],cutmax:390,cutoff1:[345,352,369,373,377,387,395],cutoff2:[340,342,343,345,351,352,369,373,377,387,395],cutoff:[3,6,10,16,18,39,45,46,54,55,61,70,72,73,77,87,108,115,116,120,142,145,147,190,191,196,251,260,261,263,265,267,270,278,291,295,299,301,318,319,326,329,330,331,333,334,335,336,337,338,339,340,341,342,343,344,345,347,349,350,351,352,353,354,355,356,357,358,359,360,362,363,364,365,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,386,387,388,389,390,392,393,394,395,396,397,398,399,400,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,421,425,428,432,443],cutoffa:356,cutoffc:356,cuu3:355,cval:143,cvd:285,cvel:274,cvff:[],cwiggl:[3,226,295,298,300,448],cyan:[2,168,169],cycl:[3,205,227,229,230,233],cyclic:[3,164],cygwin:12,cylind:[3,4,168,211,256,296,299,426],cylindr:[6,211,275,296],cypress:333,cyrot:339,cyrstal:252,d3q15:216,d3q19:216,d_double_doubl:15,d_e:290,d_flag2:259,d_flag:259,d_name:[113,167,259,280,433],d_single_doubl:15,d_single_singl:15,d_sx:259,d_sy:259,d_sz:259,daan:288,dai:12,daili:12,daivi:247,damag:[],dammak:265,damp:[3,6,172,177,213,214,215,220,229,230,233,257,260,265,270,281,282,294,296,297,325,326,328,340,342,344,349,352,357,361,369,377,387,395,405,411,437,443],damp_com:214,damp_drud:214,dampen:[270,443],dampflag:[296,361],dan:17,danger:[3,12,205,301,353,441],dangl:147,daniel:9,darden:[319,352],darkblu:169,darkcyan:169,darken:168,darkgoldenrod:169,darkgrai:169,darkgreen:169,darkkhaki:169,darkmagenta:169,darkolivegreen:169,darkorang:169,darkorchid:169,darkr:169,darksalmon:169,darkseagreen:169,darkslateblu:169,darkslategrai:169,darkturquois:169,darkviolet:169,dasgupta:261,dash:[361,440],dat:[6,91,164,178,419],data2xmovi:[],data:[],data_atom:8,data_atom_hybrid:8,data_bodi:8,data_vel:8,data_vel_hybrid:8,databas:[],datafil:[12,13,271],dataset:271,datatyp:3,date:[0,6,12,13,392,393,448],datom1:115,datom2:115,datom3:115,datom4:115,datum:[3,6,42,65,68,69,79,92,108,115,167,182],davi:295,david:[9,19,318,319,408,410],daw:[355,390],dbg:14,dcd:[3,6,7,167,168,169,170,253,424,428],ddim:166,deactiv:377,dealt:212,debug:[6,7,11,12,13,14,17,118,143,144,253,258,316,318,333,365,384,413,421,422,425,430,433,440,448],deby:[],decai:[349,416],decid:[3,6,12,16,71,226,259,270,291,438],decipher:321,declin:278,decod:168,decompos:[87,396],decomposit:[3,5,7,18,62,178,253],decoupl:[6,443],decreas:[3,167,175,176,191,194,200,203,213,289,318],decrement:274,deepli:315,deeppink:169,deepskyblu:169,def:[12,13,421],defaul:61,defect:[6,70,142],defin:[2,3,5,6,7,8,11,12,17,20,21,22,23,24,25,26,27,28,29,30,31,32,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,51,53,54,55,56,57,58,59,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,150,151,152,153,154,155,156,158,159,161,162,163,164,165,166,167,168,169,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,194,195,198,199,200,203,204,205,208,211,212,213,214,215,216,224,226,228,229,230,231,232,233,234,235,237,238,239,242,244,245,246,247,248,249,251,252,253,255,256,257,259,261,263,268,270,271,272,273,276,278,280,281,282,283,284,286,287,288,290,292,293,295,296,297,298,299,300,301,303,304,305,306,307,308,309,312,313,314,316,318,319,321,323,325,326,327,328,329,330,331,332,333,335,336,337,338,340,341,342,343,344,345,346,347,349,350,352,353,354,356,357,359,360,361,362,363,364,365,367,369,370,371,372,373,374,375,376,377,378,379,383,384,385,386,387,389,390,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,417,418,420,421,423,424,426,427,428,429,432,433,434,435,437,438,440,441,443,444,445,446,447,448,449],definit:[2,3,6,8,12,13,78,80,116,120,169,181,182,183,184,185,186,194,211,233,271,280,292,295,298,300,302,313,316,327,336,339,347,357,367,390,396,412,421,423,425,432,434,447,448],defint:441,deform:[],deg2theta:143,deg:443,degener:[3,255],degrad:[8,18,252,319,432],degre:[3,6,8,20,21,24,28,29,32,35,36,38,65,79,92,94,96,97,99,101,102,112,122,123,124,125,126,127,128,129,130,131,132,133,134,136,137,143,144,150,151,154,155,162,164,166,168,181,191,198,205,207,208,213,214,219,229,230,233,234,235,246,247,249,253,255,269,270,273,281,282,283,288,304,306,309,312,314,326,352,355,363,433,441,443,449],degress:[124,181],del:437,delai:[3,6,12,329,354,441],deleg:364,delet:[2,3,7,8,12,54,57,60,63,142,147,148,172,181,182,183,184,185,186,189,191,202,205,229,271,281,282,301,303,317,327,329,332,384,423,424,426,434,435,440,444,446,448,449],delete_atom:[],delete_bond:[],delete_el:178,deli:166,delimit:[421,448],deloc:[230,357],delr:380,delt_lo:437,delta:[],delta_1:339,delta_3:339,delta_7:339,delta_conf:3,delta_ij:[380,390],delta_mu:[3,179],delta_pi:339,delta_r:390,delta_sigma:339,delx:166,delz:166,demand:265,demo:11,demon:250,demonstr:[260,380],den:256,dendrim:363,denniston:[9,216,218,219,220,252],denomin:[7,149],denot:[118,198,214,252,263,265,349,362,364,393],dens:[71,191,357],densiti:[3,6,7,9,18,40,41,59,100,116,120,130,142,144,173,174,178,181,184,185,188,194,203,216,219,222,223,252,256,257,261,290,295,321,323,327,334,339,355,380,381,382,390,394,399,401,402,403,423,432,433,441,447],depart:[0,7],departur:[227,260],depend:[1,2,3,6,8,9,11,12,16,17,18,20,21,22,23,24,25,26,27,28,29,30,31,32,35,38,39,40,41,43,44,45,46,47,48,49,51,53,54,56,61,63,65,68,69,70,71,79,92,108,109,112,113,114,115,119,120,122,127,131,132,138,144,145,150,151,152,153,154,155,156,158,159,161,162,163,164,166,167,168,169,172,173,174,175,176,179,181,183,184,186,187,188,190,192,200,201,204,207,208,209,211,213,214,216,218,219,226,229,231,232,233,234,235,236,244,246,247,249,251,262,265,267,270,272,273,278,281,282,283,285,287,289,290,292,294,295,298,299,300,301,303,304,305,306,307,308,309,312,314,319,321,326,327,329,330,331,333,334,335,337,338,339,340,341,342,343,344,345,346,347,348,349,350,352,353,355,356,357,358,359,360,361,362,363,364,367,369,370,371,372,373,374,375,376,377,378,380,381,383,385,386,387,389,390,392,393,394,395,396,397,405,406,407,408,409,410,411,412,414,415,416,418,420,423,425,426,429,433,435,437,440,441,442,448,449],dependend:6,depflag:12,dephas:[418,437],depos:195,deposit:[],deprec:261,depth:[51,123,168,290,360,394],dequidt:9,der:[87,107,347,348,377,392,393,415,443],deriv:[6,7,8,38,56,63,87,120,138,164,182,192,194,205,213,226,229,231,232,233,234,235,251,257,261,265,287,288,290,295,296,299,325,327,335,339,347,352,357,358,362,371,375,376,380,392,393,405,407,415,443],derjagin:415,derlet:251,descend:169,descent:[7,325],descib:[40,261],describ:[0,1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17,18,19,38,39,40,41,42,56,62,63,68,70,71,73,88,110,113,116,118,120,121,123,124,128,129,132,135,137,138,142,143,144,146,147,156,161,164,167,172,173,174,181,182,183,184,185,186,188,191,192,193,194,195,197,198,206,207,210,211,212,213,214,215,216,218,219,220,224,228,229,230,233,240,248,251,253,258,259,260,261,262,263,270,274,275,278,279,280,281,282,283,284,285,286,287,288,293,295,296,298,303,318,319,321,324,325,326,327,328,332,335,336,338,340,341,342,344,345,346,347,348,349,352,355,357,358,360,361,362,364,369,370,371,372,373,374,375,376,377,378,379,380,383,389,390,391,392,393,394,395,396,397,404,405,406,407,408,409,410,411,414,415,416,418,420,421,423,424,426,427,433,436,437,440,448,449,450],descript:[],descriptor:[120,167,365],deserno:319,design:[0,3,6,7,8,11,13,14,15,17,118,126,129,143,178,191,197,198,229,230,251,252,271,285,290,336,337,338,341,344,349,351,357,377,378,379,381,382,390,393,407,432],desir:[2,3,6,7,11,12,14,15,16,18,33,40,50,59,71,88,91,112,117,121,126,144,157,166,179,192,194,203,205,206,213,214,215,219,229,247,255,256,257,258,261,265,270,273,278,281,282,283,284,289,296,310,315,318,319,321,324,326,327,328,353,355,363,378,379,406,408,410,419,420,421,423,427,432,437,438,440,441,448,449,450],desk:7,desktop:[4,6,7,10,12,17,168],despit:443,destabil:339,destre:312,destroi:[11,39,189,190],detail:[1,2,3,4,6,7,8,9,11,12,13,14,15,16,17,18,22,37,40,41,42,55,63,66,67,68,71,75,78,90,91,93,102,104,106,107,109,111,112,114,117,119,120,121,122,123,124,127,137,138,139,141,144,145,148,149,152,163,167,168,169,172,173,174,178,181,182,183,184,186,188,190,191,192,193,194,195,203,205,206,207,208,210,211,213,215,216,220,226,227,228,229,230,231,232,233,234,235,239,241,246,247,248,249,252,255,256,257,259,260,262,263,264,270,273,278,281,282,283,284,285,286,288,289,290,291,292,293,294,301,303,305,313,318,319,322,326,327,329,330,333,334,335,336,338,339,341,343,344,345,346,347,348,349,352,353,357,358,360,361,362,363,364,367,369,370,371,372,373,374,375,376,377,378,379,380,383,384,389,392,393,394,396,397,405,412,414,415,421,423,424,425,426,428,429,432,433,435,438,441,448,449,452],detect:[2,3,12,61,63,86,204,256,289,328,348,363,368,418,420,423,434,437,448],determ:333,determin:[1,3,6,8,12,15,39,40,42,51,57,58,59,61,62,68,71,87,102,107,109,112,118,119,121,132,133,142,143,144,166,167,168,169,170,171,175,176,177,180,181,182,183,184,185,186,187,188,192,194,195,198,200,205,208,209,211,213,214,219,224,226,227,229,234,235,246,247,249,251,253,257,260,267,268,269,270,271,272,278,281,282,283,285,291,292,295,296,297,298,299,300,301,313,318,319,321,327,329,330,333,335,336,343,348,352,354,355,359,361,365,373,380,384,393,394,404,407,411,415,420,423,424,426,428,430,433,437,439,440,447,448,449],detil:108,devan:[9,395],devanathan:410,develop:[0,3,5,6,7,8,9,11,12,14,15,16,17,18,19,42,210,233,255,260,261,264,335,339,357,382,425],devemi:9,deviat:[227,233,251,359],devic:[1,3,12,15,17,210,333],device_typ:333,devin:[262,348],devis:382,dfactor:168,dff:443,dfft_fftw2:12,dfft_fftw3:12,dfft_fftw:12,dfft_none:12,dfft_singl:[3,12,319],dfft_xxx:12,dfftw:12,dfftw_size:12,dft:[9,264],dhi:[59,166,194,256],dhug:[227,260],dhugoniot:[227,260],dia:380,diagnost:[],diagon:[3,6,83,120,121,192,229,257,270,293],diagonalstyl:396,diagram:[41,118,143,163,188,253],diallo:363,diam:[168,169,256,327],diamet:[3,6,40,113,144,167,168,169,173,174,213,256,270,278,294,296,327,347,360,361,367,371,394,412,415,423,424,433],diamond:[321,357,380],diamter:[40,256],dick:6,dicsuss:226,dictat:[179,227],did:[3,12,326,353,354,355,361,384,408,410,431],didn:3,die:18,diel:[],dielectr:[],diff:[3,6,12,140,292,318],differ:[1,2,3,4,6,7,8,9,10,11,12,14,15,16,17,18,22,37,38,39,41,42,54,55,56,61,64,68,70,71,87,94,96,97,120,122,123,124,125,127,130,131,132,133,134,136,137,138,144,145,147,152,163,164,166,167,168,169,172,174,177,179,181,183,188,189,190,191,192,193,194,198,204,205,206,207,208,209,210,213,214,216,226,229,230,231,232,234,235,237,239,242,244,245,246,249,251,253,255,257,260,261,262,265,268,270,273,274,275,276,278,281,282,283,286,287,288,290,293,294,295,296,299,303,304,313,315,317,318,319,321,322,324,325,327,328,330,331,332,333,334,335,339,343,344,346,347,348,353,355,357,360,361,362,364,367,369,370,372,373,380,381,382,383,384,386,390,392,393,394,395,396,397,405,406,407,408,410,412,415,416,417,418,420,421,423,425,426,427,428,431,432,433,435,437,438,440,441,443,447,448,449,450],differenti:[1,3,6,29,164,318,349,390,409],difficult:[192,253,333,363,432],difficulti:[273,392],diffract:[],diffus:[],digit:[2,3,169,303],dih_table1:164,dih_table2:164,dihedr:[],dihedral_coeff:[],dihedral_cosineshift:27,dihedral_styl:[],dihedralcoeff:3,dihedraltyp:190,dihydrid:357,dij:273,dilat:[],dim1:3,dim2:3,dim:[3,59,71,122,125,126,127,130,131,132,133,134,136,144,166,184,194,211,296,321,380,426,447,448,449],dimdim:448,dimems:252,dimens:[],dimension:[3,39,112,118,120,122,124,125,126,127,130,131,132,133,134,136,143,165,181,184,228,252,290,321,324,328,390,423,433],dimensionless:[105,120,290,319,396,415],dimer:[6,270,380],dimgrai:169,dimstr:[41,188],dinola:[257,281],dintel_offload_noaffin:16,dipol:[],dipolar:[4,29,40,167,280,443],dir1:434,dir2:434,dir:[1,3,4,8,11,12,227,251,260,277,390,392,393,421,434,448],dirac:120,direc:390,direct:[],directli:[3,6,8,9,11,12,87,113,120,167,168,175,200,207,211,216,252,271,282,294,296,297,298,299,321,325,333,334,335,340,342,343,349,352,355,357,369,373,384,387,395,404,421,433,434,435,441,448],directoi:14,directori:[0,1,2,3,4,6,7,8,9,11,12,13,14,15,16,17,18,19,60,170,193,212,255,261,264,278,287,288,328,332,334,335,339,346,348,349,355,356,358,365,366,377,380,381,382,386,390,391,392,393,396,406,408,409,410,421,423,424,425,434,448],disabl:[3,12,16,290,368,421,436],disadvantag:[6,188],disallow:[194,229],disappear:425,discard:[2,3,41,71,184,188,291,299,420,425,426],discontinu:[9,164,326,375],discourag:380,discov:[13,291],discret:[6,8,40,42,168,169,213,216],discuss:[],disk:[6,84,85,137,165,195,205,256,421],disloc:70,disord:[39,70],disp:[],dispar:394,disperion:[352,373],dispers:[3,6,7,9,142,252,318,319,343,352,373,378,384,393,407],displac:[],displace_atom:[],displace_box:59,displacemet:426,displai:[11,13,22,37,44,55,152,163,167,168,305,313,346,405],dispters:3,dissip:[6,206,213,252,287,288,341,353,361,378,379,405],dissolut:189,dist:[6,69,91,108,117,167,253,269,354,404,418,449],distanc:[3,6,7,9,12,20,21,29,39,43,45,46,47,48,49,51,53,54,55,56,58,59,61,63,64,66,69,71,72,73,74,75,76,77,81,86,89,90,93,103,104,105,106,108,114,115,116,117,118,120,133,139,142,144,145,146,147,151,166,167,168,169,177,181,184,185,189,190,191,192,194,195,196,199,205,211,216,226,227,228,229,233,241,251,252,256,260,261,268,269,270,273,274,275,276,277,278,285,286,288,289,290,293,295,296,297,298,299,300,304,318,319,321,324,326,328,329,330,333,336,337,338,339,340,341,342,343,344,345,347,349,350,351,352,353,354,355,356,357,359,360,361,362,363,367,368,369,370,371,372,373,374,375,376,377,378,379,380,383,384,385,386,387,388,389,390,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,418,421,423,426,432,433,437,441,443,447,449],distinct:[6,198,267,318,394],distinguish:[6,86,120,219,357],distort:334,distrbut:334,distribut:[],distro:[111,346,389,390],ditto:[8,11,12,14,15,16,17,18,115,190,421],div:8,divd:117,diverg:[3,12,39,270,288,425,443,450],divid:[3,6,16,41,91,112,117,121,141,142,152,163,169,181,182,183,188,194,251,286,293,298,318,326,328,358,393,432,440,448],divis:[6,216,339,367,377,420,423,441,448],dl_poli:7,dlambda:138,dlammps_async_imd:210,dlammps_bigbig:[12,39],dlammps_ffmpeg:[3,12,168],dlammps_gzip:[3,12,167,168,289,423,424,428],dlammps_jpeg:[3,12,168],dlammps_longlong_to_long:12,dlammps_memalign:[12,16],dlammps_png:[3,12,168],dlammps_smallbig:12,dlammps_smallsmal:12,dlammps_xdr:[12,167],dlen:433,dlmp_intel_offload:[12,16],dlo:[59,166,194,256],dlvo:[7,347,415],dm_lb:216,dmax:[278,324],dna:7,doc:[0,1,2,3,4,6,7,8,9,11,12,13,14,15,16,17,18,22,37,40,42,55,57,59,63,66,68,75,87,90,93,102,104,105,106,107,109,111,112,114,117,119,121,123,124,137,139,141,144,145,146,152,163,167,168,169,170,172,173,174,179,180,181,182,183,184,185,186,195,205,213,214,224,229,230,234,235,239,246,247,248,249,256,259,270,275,278,281,282,283,292,296,299,301,303,305,313,317,326,327,328,333,334,335,338,346,348,349,355,356,358,363,364,366,367,380,381,382,384,386,389,390,391,396,405,406,408,410,412,421,423,424,425,426,428,431,432,433,440,441,448,449,450,451],docuement:394,dodgerblu:169,doe:[0,1,2,3,5,6,7,8,9,11,12,14,15,16,17,18,29,33,38,39,41,50,54,56,59,62,63,67,70,71,87,88,91,104,110,117,118,123,124,127,132,134,138,143,144,145,146,148,150,152,157,163,164,166,167,168,169,172,178,179,181,184,187,188,190,191,192,194,198,200,202,205,206,209,211,213,214,216,219,225,229,230,231,232,234,235,246,247,248,249,257,258,259,263,265,268,270,278,281,283,285,286,290,293,294,295,298,299,300,301,306,307,309,310,312,317,318,319,320,321,327,328,329,334,335,336,337,338,339,341,343,344,345,347,348,349,350,352,353,354,355,356,357,359,360,361,362,364,365,366,367,368,371,372,374,375,376,378,379,380,381,382,384,390,391,392,393,394,396,397,398,399,400,401,402,403,404,406,407,408,409,410,411,412,414,415,416,418,419,420,421,423,424,425,426,427,430,431,433,434,435,436,437,440,441,443,448,452],doegenomestolif:7,doesn:[3,7,8,12,144,167,179,184,185,275,327,329,333,335,348,356,366,392,393,406,408,409,410,423,425],dof:[3,8,112,123,124,137,181,270,449],dof_per_atom:[124,181],dof_per_chunk:[124,181],doff:[327,423],doi:[6,193],domain:[3,6,7,12,13,18,39,41,42,58,61,62,71,118,133,143,146,166,168,169,172,179,188,192,194,195,209,212,216,229,230,253,265,270,290,295,296,318,319,328,333,354,384,418,420,423,427,440],domin:[1,357,437],don:[0,8,11,12,13,116,147,175,200,214,259,299,380,421,423],donadio:282,done:[1,3,6,7,8,12,14,15,16,17,18,19,38,39,41,56,59,62,71,138,141,144,147,164,168,169,178,179,181,183,184,185,186,188,189,190,191,192,194,195,203,205,210,211,213,214,221,229,234,235,246,247,249,250,252,253,254,259,267,270,271,273,278,281,282,283,285,287,288,301,303,317,318,319,326,328,329,332,333,335,343,355,364,365,366,373,379,380,384,392,404,407,412,418,419,420,421,424,427,428,431,441,443,448,449],donor:363,dot:[121,140,175,200,208,228],doti:[339,390],doubl:[1,2,3,6,8,9,11,12,14,15,16,17,39,87,194,203,258,299,303,317,319,332,333,339,358,362,392,393,419,423,427,431,436,448,449],dover:178,down:[3,6,7,8,11,39,71,192,213,278,294,333,357,384,422],downhil:[324,325],download:[5,7,8,9,11,12,13,17,210,365,391],downsid:6,downward:267,dozen:[8,12,107,172,392,393],dpack_arrai:12,dpack_memcpi:12,dpack_point:12,dpd:[],dpde:222,dproduct:336,dr_ewald:[118,271],drag:[],dragforc:216,drai:[227,260],drain:[209,294,326],dramat:[59,166,189,190,191,192,194,229,278,281,282,319,333,384,420],drautz:339,draw:168,drawback:259,drawn:[167,168,169,206,418],drayleigh:[227,260],dreid:[],drfourth:105,drho:[113,334,355],drift:[6,103,105,206,207,213,214,225,268,278,432,440,443],drive:[11,12,176,192,194,208,229,251,257,270,297,328],driven:[6,156],driver:[6,12,14,15,172,203,210],drop:[3,169,353],droplet:364,drsquar:105,drude:[],dry:202,dsecriptor:365,dsf:[],dsmc:[],dstyle:256,dt_collis:216,dt_lb:216,dt_md:216,dt_srd:278,dtilt:[59,194],dtneb:437,dtqm:260,dtype:[115,190],dual:[17,278,333],dudarev:143,due:[1,3,6,9,10,12,16,17,19,40,54,57,58,61,66,70,71,74,75,81,86,88,89,90,93,102,103,104,105,106,110,116,118,120,121,122,123,125,127,130,131,132,133,134,136,137,139,143,144,147,148,167,168,172,175,176,183,187,189,190,191,192,193,194,195,200,201,202,203,206,207,210,211,213,214,215,216,219,220,221,225,226,227,228,229,233,241,251,254,256,268,269,270,272,275,277,278,279,281,282,283,284,285,287,288,290,294,295,297,298,299,301,319,324,326,328,329,330,350,353,355,359,360,364,378,379,384,390,392,394,395,404,407,408,410,413,415,416,418,420,423,424,425,432,437,440,441,443,448,449],duffi:290,duin:[9,261,266,392,393],duke:319,dummi:[12,29,409],dump1:428,dump2:428,dump:[],dump_atom:8,dump_custom:8,dump_modifi:[],dumpcustom:8,dumptimestep:428,dunbrack:[6,20,150,344,435],dunweg:[213,215],duplic:[2,3,14,15,16,17,18,19,41,42,145,188,207,251,423,447],dupont:[5,7,13],durat:[37,55,122,123,125,126,127,129,130,131,132,133,136,137,163,169,181,205,265,290,313,361,405],dure:[2,3,6,8,9,12,16,17,38,39,41,56,71,87,126,145,148,164,167,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,194,195,196,199,200,201,202,203,204,205,206,207,208,209,210,211,213,214,215,216,217,218,219,220,221,222,223,225,226,228,229,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,319,326,328,332,333,353,377,384,393,407,418,419,421,423,426,428,430,431,433,435,437,438,441,448,451,452],dvector:8,dvlo:415,dvx:6,dx_lb:216,dy3:143,dyamic:12,dyanam:6,dyanmic:437,dynam:[],dynamo:[5,334,355,380],dyne:447,dyre:374,dysam:426,e28637:29,e_1:339,e_2:339,e_b:358,e_e:357,e_hbond:363,e_i:[6,339,358],e_j:[6,339],e_k:[339,357],e_kl:6,e_lj:[335,352],e_n:[339,357],e_nn:357,e_pr:357,e_rebo:335,e_tors:335,eaa:304,eaat:151,each:[0,1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17,18,20,21,23,24,25,26,27,28,29,30,31,32,33,35,36,37,38,39,40,41,42,43,45,46,47,48,49,50,51,53,54,55,56,57,59,61,62,63,64,66,67,68,70,71,72,73,74,75,76,77,78,80,81,83,85,87,89,90,93,94,95,96,97,98,99,100,101,102,103,104,105,106,109,110,111,112,113,114,115,116,117,118,119,120,121,123,124,125,126,127,128,131,132,133,134,136,137,138,139,140,141,142,143,144,147,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,166,167,168,169,170,171,172,173,174,175,176,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,205,206,207,208,209,210,211,212,213,214,215,216,217,219,220,221,222,223,225,226,227,228,229,231,232,233,234,235,236,237,238,239,241,242,243,244,245,246,247,248,249,251,252,253,254,255,256,257,258,259,261,262,263,265,267,270,271,272,273,274,275,276,277,278,279,280,281,282,283,285,288,289,290,291,292,293,294,295,296,298,299,300,301,303,304,306,307,308,309,310,312,313,314,317,318,319,321,325,326,327,328,329,331,332,333,334,335,336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351,352,353,354,355,357,358,359,360,361,362,363,364,367,368,369,370,371,372,373,374,375,376,377,378,379,380,383,384,385,386,387,389,390,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,410,411,412,413,414,415,416,417,418,420,421,423,424,425,426,427,428,430,431,432,433,435,437,438,440,441,443,447,448,449,450,452],eacn:[41,188],eam0d:252,eam3d:252,eam:[],eam_databas:13,eam_gener:13,eangl:441,earli:[41,181,183,184,185,186,188,264,271],earlier:[7,8,12,59,169,328,361,380,384,437],earliest:437,earth:357,easi:[6,7,8,11,13,87,121,167,173,174,175,176,184,187,200,208,209,211,213,214,272,281,282,283,295,298,300,327,423,426,431,433,449],easier:[8,9,13,16,167,168,252],easili:[8,11,168,169,294,328,420,430,439,448],eastwood:[318,319],eat:151,eatom:301,eaxmpl:6,eba:21,ebb13:151,ebb:21,ebond:[198,214,440,441],ebt:151,ec_ii:380,ec_ij:380,ec_jj:380,echo:[],eco:[392,393],ecoa:[392,393],ecoul:[107,198,214,392,393,441],ecp:[357,423],edg:[2,3,6,41,59,71,118,142,143,146,147,168,177,184,211,272,295,298,299,300,301,321,423,426,433],edge_histo:142,edge_threshold:142,edih:441,edim:286,edip:[],edit:[3,8,12,13,14,15,16,17,18,19,443],editor:13,edu:[7,9,11,13,355,378,389,392,393],edward:[9,17],eebt:151,eff:[],effect:[1,2,3,6,8,9,11,12,14,15,16,17,18,19,20,21,23,24,25,26,27,28,29,30,31,32,35,38,39,40,43,45,46,47,48,49,51,53,54,56,66,71,74,75,81,89,90,93,103,104,105,106,1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333,420],espresso:[9,264],essenti:[8,11,12,27,88,125,126,127,130,131,132,133,134,136,153,182,233,252,294,319,335,349,369,410,428,441],essex:29,establish:[87,209],estim:[1,3,6,10,12,38,41,56,91,121,178,188,199,227,278,285,318,319,324,384,393,407,437,441],esu:447,esub:380,eta:[6,216,229,260,261,263,294,356,358,360,390,409,447],eta_dot:229,eta_ij:390,eta_ji:358,etag:[40,423],etail:441,etap:229,etap_dot:229,etc:[1,2,3,6,7,8,9,10,11,12,13,15,16,17,39,40,42,54,61,68,89,90,91,94,109,110,113,115,121,122,124,125,126,127,128,130,131,132,133,134,136,138,144,146,147,148,157,167,168,169,172,178,179,180,181,183,184,185,186,189,190,194,195,203,205,206,213,229,256,267,271,290,291,299,303,317,318,326,327,328,329,331,355,356,364,377,379,388,392,393,406,408,410,418,421,423,424,425,430,432,433,437,439,440,441,443,447,448,450,452],ethernet:18,etol:[326,328,418,437],etot0:260,etot:[6,94,96,97,110,121,130,169,198,214,227,260,440,441],eu2:143,eu3:143,euler:[326,328],eulerian:178,euqat:398,europhi:216,evalu:[2,3,11,12,38,56,71,87,88,91,107,117,120,124,134,142,144,167,168,169,173,174,175,176,178,180,181,182,183,184,185,186,187,194,200,206,208,209,211,212,213,214,252,258,261,272,281,282,283,292,295,298,300,301,303,318,319,324,326,333,384,390,407,418,419,421,425,426,428,430,431,432,433,437,439,441,448,449],evalut:[303,421],evan:[132,247],evanseck:[6,20,150,344,435],evapor:[],evaul:[8,326],evdwl:[107,392,393,441],even:[3,6,8,12,15,16,17,18,34,39,41,52,57,59,61,63,70,71,119,145,146,160,164,167,169,172,173,174,179,180,181,183,184,185,186,188,189,190,192,194,195,198,211,214,227,229,230,252,265,267,270,271,278,286,290,293,295,299,301,311,318,324,326,328,333,338,357,358,361,364,384,394,413,423,424,426,428,429,430,432,433,435,438,440,441,443,452],evenli:[3,41,121,164,188,216,367,413,423],event:[],eventu:[3,6,12,15,146,261,437],ever:[54,56,212,278],evera:[347,360,394,405],everi:[0,1,2,3,6,8,11,12,15,16,39,41,71,72,91,113,119,132,147,167,168,169,170,172,173,174,175,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,194,195,199,202,203,205,207,209,210,211,216,217,225,229,230,233,250,251,252,256,257,258,259,260,261,262,263,265,267,268,270,271,273,274,278,280,281,282,283,284,285,286,289,290,291,292,293,301,303,317,319,328,329,330,333,353,354,364,377,392,393,401,417,418,419,423,425,427,428,430,431,432,437,438,439,441,448,452],everyth:[8,107],everywher:[116,371],eviri:357,evolut:[207,216,253,418],evolv:[216,253,291],ewald:[2,3,5,6,7,8,12,88,110,118,121,291,318,319,326,340,342,343,349,352,357,369,373,387,395,405,407,425],ewald_disp:352,ewalddisp:3,exact:[22,41,44,71,138,147,152,188,191,206,207,213,214,215,256,265,266,278,290,305,318,346,425,430,437,450,452],exactli:[3,6,12,14,17,38,41,56,59,71,91,123,128,135,144,164,173,174,183,188,194,199,206,213,214,215,230,240,241,248,252,260,278,283,284,297,333,346,353,355,361,364,367,378,384,407,425,426,433,437,448],exager:443,examin:[6,8,191,252],examp:[421,448],exampl:[],exce:[3,6,16,17,18,41,58,71,146,181,184,185,188,192,194,199,202,229,252,278,326,333,423,448],exceed:[3,41,59,188,194,229,278,431],excel:357,except:[1,2,5,6,8,11,14,16,20,21,22,23,24,25,26,27,28,29,30,31,32,35,37,38,40,41,43,44,45,46,47,48,49,51,53,54,55,56,59,60,71,89,90,108,109,112,117,121,122,123,124,125,126,127,128,130,131,132,133,134,135,136,137,144,148,150,151,152,153,154,155,156,158,159,161,162,163,164,166,167,169,172,175,181,182,183,187,188,192,194,201,204,205,208,211,213,215,229,230,231,232,233,234,235,236,240,241,244,246,247,248,249,253,262,263,270,272,273,275,278,281,283,284,290,294,301,303,304,305,306,307,308,309,312,313,314,318,319,321,323,327,328,329,331,332,333,334,335,337,340,341,342,343,344,345,346,347,348,349,351,352,353,355,356,357,358,359,360,361,362,363,364,367,369,370,371,372,373,374,375,376,377,378,379,381,385,386,387,389,392,393,394,395,397,405,406,407,408,409,410,412,414,415,416,418,420,421,423,425,426,428,431,432,433,434,435,437,441,443,447,448,449,451],excess:357,exchang:[2,3,6,8,9,61,62,172,178,179,205,213,262,270,286,290,293,318,333,357,438],exchange:318,excit:[9,357],exclud:[3,6,9,12,16,17,63,71,112,120,124,131,132,148,167,181,184,189,190,217,225,255,268,270,285,296,301,326,327,329,341,361,364,378,379,384,404,435],exclus:[1,3,9,12,16,87,333,348,432],excurs:418,exectubl:12,execut:[1,2,3,4,6,8,11,12,17,60,145,168,210,264,303,317,320,332,419,421,431,434,437,448],exemplari:206,exemplifi:357,exert:[6,211,214,265,297,298,299,319],exhaust:[178,332,448],exhibit:[229,325,357,432],exist:[3,6,7,8,11,12,13,37,55,59,68,70,144,145,163,168,169,172,177,187,190,192,195,205,255,256,258,301,304,306,307,309,313,322,327,333,364,392,413,419,421,423,424,425,434,435,436,448,449,450],exit:[2,3,11,12,41,57,167,188,317,332,421,422,431,440,448],exlanatori:3,exp:[],expand:[],expans:[12,120,167,434],expect:[1,3,8,12,13,14,15,16,17,18,19,41,42,71,102,125,136,142,164,188,200,205,207,226,251,257,259,260,265,270,301,319,329,346,380,384,418,421,423,425,428,432,437,448],expens:[6,10,71,169,251,255,270,290,301,318,319,329,333,421],experi:[6,13,15,17,187,195,210,219,228,257,269,270,324,328,353,384,432,437],experienc:[6,12,218,219],experiment:[318,333,437],expert:12,expertis:7,explain:[1,3,6,8,11,12,16,18,41,59,63,65,68,69,71,72,73,76,77,79,86,92,124,132,164,167,168,169,172,181,182,186,188,190,192,194,229,251,259,270,275,301,303,317,318,321,327,328,332,338,355,367,397,412,416,421,424,425,428,430,433,443,448,452],explan:[3,6,59,113,120,167,181,228,251,364,417,420,421,423,432],explanatori:[3,8,117,167,180,181,183,184,185,270,327,420,448],explantori:[3,266],explic:383,explicit:[6,9,11,22,44,77,87,113,116,138,152,173,174,194,305,323,335,336,339,344,346,355,357,368,378,411,417,420,424,427],explicitli:[3,6,8,12,14,15,16,17,18,19,20,21,23,24,25,26,27,28,29,30,31,32,35,38,40,43,45,46,47,48,49,51,53,54,56,71,109,112,122,131,134,142,144,150,151,153,154,155,156,158,159,161,162,164,167,169,175,184,187,194,201,204,206,208,213,229,231,232,233,234,235,236,244,246,247,249,259,260,262,270,272,273,281,283,284,290,294,304,306,307,308,309,312,314,327,333,334,335,337,340,341,342,343,344,345,346,347,348,349,350,352,353,354,355,356,358,359,360,361,362,363,364,367,368,369,370,371,372,373,374,375,376,377,378,381,384,385,386,387,389,394,395,397,398,399,400,401,402,403,405,406,407,408,409,410,411,412,414,415,416,423,425,432,433,435,436,443],explictli:[16,436],exploit:[9,15,17,253],explor:[118,143],expon:[3,261,263,355,360,363,377,383,395],exponenti:[87,390,406,416,437,448],expos:11,exposit:[178,353,354],express:[6,120,130,144,173,174,192,226,251,261,290,296,303,339,355,357,371,380,396,405,448],expressiont:339,extend:[],extens:[3,6,9,17,44,45,46,53,55,63,82,83,84,87,88,91,94,97,98,107,109,117,119,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,172,175,176,179,186,187,193,196,200,203,204,205,207,208,209,211,213,215,227,229,233,241,251,252,268,269,270,272,274,275,277,281,282,283,284,285,287,288,290,292,295,299,300,360,380,393,394,396,440,441],extent:[1,3,41,45,57,71,142,146,167,177,184,188,211,297,300,318,321,335,407,420,423,426],exterior:[3,6,299],extern:[],extra:[3,6,8,12,16,17,40,41,46,61,71,102,109,110,112,118,121,122,123,125,127,130,131,132,133,134,136,137,143,144,145,146,150,169,183,188,190,229,258,259,260,270,278,326,327,330,331,352,361,364,367,380,384,420,421,423,426,435,443,448],extract:[3,6,11,13,36,63,87,107,115,117,119,173,174,263,328,349,358,380,396,421,428,440],extract_atom:11,extract_comput:[11,421],extract_fix:11,extract_glob:11,extract_vari:11,extramak:[12,15],extrapol:1,extrem:[1,3,6,17,58,168,192,194,229,288,357,409,443],extrema:377,extrins:178,f77:[5,7,12],f90:[5,7,12],f_1:6,f_5:[140,292],f_a:[408,409,410],f_ave:117,f_c:409,f_f:410,f_fix_id:260,f_harm:288,f_i:390,f_id:[6,71,117,119,167,172,180,181,182,183,184,185,186,224,280,292,441,448],f_ij:390,f_indent:186,f_int:287,f_jj:91,f_k:390,f_langevin:290,f_max:[260,265],f_msst:227,f_r:[214,408,409,410],f_sigma:339,f_solid:288,f_ss:6,f_temp:214,face:[3,6,57,59,71,132,142,146,177,184,185,295,297,298,299,300,321,360,380,394,423,426],face_threshold:142,facet:142,facil:[0,12],facilit:[6,13],fact:[6,8,16,207,278,288,361,435],factor:[1,3,6,12,18,24,28,32,35,36,39,41,46,47,57,58,59,87,91,102,108,115,118,120,138,143,146,150,161,167,168,169,173,174,182,188,192,194,195,205,210,213,215,216,227,229,230,233,253,257,269,273,278,282,286,293,294,295,299,309,319,321,333,335,336,339,340,342,344,349,350,351,353,357,361,368,369,380,384,386,387,393,395,397,406,411,420,423,426,427,432,435,437,438,441,443,447,448],factori:[3,421],factoriz:318,fail:[3,11,12,59,148,192,195,318,326,328,351,393,421],fairli:[11,384,432,437],faken:73,falcon:210,fall:[3,6,169,183,256,421],fals:[86,301,303,448],fame:8,famili:420,familiar:[0,11],fan:390,far:[3,6,12,17,57,59,61,86,167,169,170,188,189,190,192,195,205,229,251,269,270,278,295,306,309,324,328,329,412,421,423,428,441],farago:213,farrel:[408,410],farther:167,fashion:[6,8,41,71,144,169,172,173,174,179,184,188,190,195,205,207,211,226,227,229,231,232,233,234,235,243,246,247,248,249,259,260,262,270,274,277,280,288,290,294,295,296,298,300,328,364,378,426,435,448,451],fasolino:366,fast:[6,7,9,12,13,17,39,167,238,260,291,318,319,341,378,379,405,407,425,430,432,441,449,452],faster:[1,6,9,10,11,12,14,15,17,18,20,21,23,24,25,26,27,28,29,30,31,32,35,38,40,41,43,45,46,47,48,49,51,53,54,56,61,63,105,109,112,122,131,150,151,153,154,155,156,158,159,161,162,164,167,169,172,175,187,188,201,204,208,212,213,229,231,232,233,234,235,236,244,246,247,249,257,261,262,270,272,273,278,281,283,285,287,290,294,304,306,307,308,309,312,314,318,319,330,331,333,334,335,337,339,340,341,342,343,344,345,346,347,348,349,352,353,355,356,358,359,360,361,362,363,364,367,369,370,371,372,373,374,375,376,377,378,381,385,386,387,389,394,395,397,405,406,407,408,409,410,412,414,415,416,418,432,436,443],fastest:[6,14,17,132,184,290,291,333,420],fatal:[3,440],fault:[70,393],faulti:12,fava:360,favor:191,favorit:7,fbmc:285,fcc:[],fcm:[243,448],fdirect:198,fdotr:365,fdti:87,fe2:143,fe3:143,fe_md_boundari:178,featu:8,featur:[],fecr:355,feedback:[7,210],feel:[7,210,211,219,251,299,301,328,384],felling:382,felt:299,femtosecond:447,fene:[],fennel:[349,369],fep:[],ferguson:[6,150,435],fermi:[1,12,15,130,333,410],fermion:[9,357],ferrand:[9,13],few:[1,3,4,5,6,7,10,11,12,13,14,17,18,39,170,180,181,182,183,184,185,186,214,229,256,259,261,273,292,318,326,327,328,335,420,423,428,432,434,448,450],fewer:[1,3,11,15,16,61,219,432],fewest:3,fextern:203,feynman:253,fff:421,ffield:[348,358,392,393],ffmpeg:[3,12,168],ffplai:168,fft:[1,3,7,12,14,15,88,109,110,121,252,318,319,432],fft_inc:[12,319],fft_lib:12,fft_path:12,fftbench:318,fftw2:12,fftw3:12,fftw:[11,12],fhg:[7,9],fictiti:[6,175,176,200,203,207,253,269,349,369,373,404],field1:[424,428],field2:424,field:[],fifth:[275,386],figur:[1,3,8,11,12,260,420,421],fij:352,file0:251,file1:[11,13,251,289,303,327,428,430,434],file2:[11,13,289,303,327,428,430,434],file:[],filenam:[3,12,13,38,41,56,164,167,168,169,170,178,181,182,183,184,185,186,188,193,251,255,258,261,262,263,266,267,270,271,289,290,315,316,317,328,334,335,339,349,355,356,358,366,380,381,382,386,390,391,392,393,396,406,407,408,409,410,419,420,421,424,425,430,434,441,448,450,451,452],filennam:430,filep:[3,167,169,425,430,452],filepo:267,fill:[7,144,168,256,290,321,329,339,393,426],filter:[169,178],final_integr:8,final_integrate_respa:8,finchham:[6,126,351],find:[0,3,4,6,7,8,11,12,13,14,16,38,39,56,61,71,73,87,117,147,164,170,179,191,192,202,205,228,251,257,265,269,324,326,328,329,349,364,369,373,380,405,407,443,448],find_custom:8,fine:[16,17,148,175,200,288,329,333,448],finer:[120,144,448],finest:318,finger:[144,166,226,426],finish:[6,11,41,188,303,315,317,318,330,332,333,412,428,448,449],finit:[],finni:[7,355,405],finvers:198,fiorin:[9,193],fire:[324,325,326,328,437],firebrick:169,first:[0,1,2,3,5,6,8,9,11,12,14,15,16,17,21,38,39,41,42,45,46,54,56,57,59,61,62,71,81,88,91,103,104,105,112,116,117,121,129,132,138,140,142,143,145,146,147,151,164,167,168,169,170,172,179,181,182,183,184,185,186,188,191,194,205,206,211,216,226,227,228,229,251,253,258,259,260,262,267,270,273,274,275,276,278,279,280,287,288,289,290,292,296,301,303,304,310,321,326,327,328,329,332,333,334,335,338,339,340,342,344,346,348,349,355,357,358,361,362,365,366,368,369,373,378,379,380,382,384,386,390,392,393,396,404,406,407,408,409,410,418,419,420,421,423,424,425,428,430,432,435,436,437,440,441,443,448,449,450,452],fischer:[6,9,19,20,150,344,435],fit:[3,6,9,12,38,56,164,269,278,335,339,366,380,384,400,407,409,431,448],five:[73,130,260,327,339,381,423,437],fix:[],fix_adapt:[138,174,377],fix_atom_swap:205,fix_bal:62,fix_deposit:[3,179,205,256],fix_evapor:[179,205],fix_flux:178,fix_gcmc:[179,327],fix_gl:207,fix_gld:207,fix_grav:256,fix_id:[3,192,227,229,231,232,233,234,235,257,260],fix_modifi:[],fix_mov:[166,296],fix_nh:8,fix_npt:207,fix_nvt:[179,205],fix_poem:[3,6],fix_pour:[3,195],fix_qbmsst:9,fix_qeq:[3,348],fix_rattl:273,fix_reax_bond:392,fix_rigid:[219,338],fix_saed_vtk:271,fix_setforc:8,fix_shak:273,fix_srd:3,fix_styl:233,fix_temp_rescal:284,fixedpoint:[192,229],fixextern:203,fixid:178,fji:352,flag1:[197,331],flag2:[197,331],flag:[3,8,11,12,14,15,16,17,18,40,66,74,75,81,86,89,90,93,103,104,106,118,139,143,147,167,168,169,170,186,191,193,197,210,213,217,219,225,226,252,259,270,275,277,278,285,289,298,301,316,319,327,331,332,333,335,363,368,380,404,418,420,421,423,424,425,427,428,429,433,448],flag_buck:343,flag_coul:[343,352,373],flag_lj:[352,373],flagfld:[341,378,379],flaghi:[3,341,378,379],flaglog:[341,378,379],flagn:197,flagvf:[341,378,379],flat:[6,290,295,296,300],flavor:[2,7,12,384],fld:[9,295,341,378,379],flen:336,flex_press:336,flexibl:[3,6,8,145,168,181,184,193,207,230,286,293,357,409,441],flip:[3,6,194,229,297,298],floor:448,flop:12,floralwhit:169,flow:[],fluctuat:[6,64,87,192,205,206,213,216,229,233,251,252,288,290,312],fluid:[],fluid_veloc:220,flush:[3,169,440],flux:[],flv:168,fly:[7,9,12,41,168,172,178,195,198,270,273,291,339,441,443],fmackai:9,fmag:196,fmass:253,fmax:[326,441],fmomentum:198,fmsec:[2,169,213,214,226,229,257,270,281,282,432,442,447,449],fname:317,fno:12,fnorm:[326,441],fnpt:198,fnvt:198,foce:364,fock:336,focu:273,fogarti:[9,263,393],foil:[120,251,396],fold:[276,432],folk:7,follow:[0,1,2,3,4,6,7,8,9,11,12,13,14,15,16,17,18,19,20,23,24,25,26,27,28,29,30,31,32,35,36,38,41,42,43,45,46,47,48,49,51,53,54,56,59,63,64,70,71,73,91,96,97,113,116,117,119,120,121,123,124,130,132,137,140,142,144,145,150,153,154,155,156,158,159,161,162,164,167,168,169,172,178,179,180,181,182,183,184,185,186,188,193,194,195,198,199,203,205,206,207,210,212,213,214,216,219,227,229,233,234,235,246,247,249,252,253,255,258,259,260,261,263,265,267,269,270,271,273,280,281,282,283,286,287,288,289,290,292,293,301,302,306,307,308,309,312,314,316,321,323,326,327,328,333,334,335,336,337,338,339,340,341,342,343,344,345,347,348,349,350,351,352,353,354,355,357,358,359,360,361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,386,387,389,390,391,392,39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288,319,356,379,392,393,421,448],interf:333,interfac:[],interfer:[229,335],interg:[6,443],intergr:[432,436],interi:379,interior:[3,6,41,299,426],interlac:380,interleav:[6,144,431],intermedi:[6,12,59,168,228,251,312,328,421,422,431,435],intermix:418,intermolecular:335,intern:[0,2,3,5,6,9,11,16,20,21,24,28,32,35,36,39,40,42,63,87,99,101,118,121,124,126,143,151,164,168,169,172,173,174,178,190,194,198,210,222,223,227,229,233,252,270,274,304,306,309,312,316,326,327,398,399,407,421,423,425,428,437,440,441,447,448,449,450],internal_element_set:178,internal_quadratur:178,internet:212,interpenetr:380,interpentr:[399,400,402],interpol:[6,15,38,56,100,164,168,169,178,216,251,318,319,328,339,384,393,401,407,408],interpret:[2,6,11,168,183,361,397,418,421,437,448],interrupt:260,intersect:[3,6,118,169,299,301,426],intersert:299,interspers:326,interstiti:142,intertia:[3,93],interv:[3,6,91,182,213,260,265,266,401,418,437,448],intestieti:118,intial:[6,333,335],intiial:[41,428],intiti:[3,277],intra:270,intra_energi:205,intramolecular:[29,205],introduc:[6,9,168,229,260,265,270,312,318,334,349,357,369,373,377,406,437],introduct:[],intsal:16,intuit:321,inv:[118,143,271],invalid:[3,12,71,89,147,241,328,378,379,425],invari:120,invent:273,invers:[],invert:[6,148,252],invis:299,invoc:[142,191,333,421],invok:[1,3,6,7,8,11,12,13,14,16,17,18,20,21,23,24,25,26,27,28,29,30,31,32,35,38,40,41,43,45,46,47,48,49,51,53,54,56,59,63,66,71,74,75,81,87,88,89,90,93,103,104,106,109,110,111,112,117,122,131,138,139,142,144,145,147,148,150,151,153,154,155,156,158,159,161,162,164,167,168,169,170,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,194,195,196,197,199,200,201,202,203,204,205,206,208,209,210,211,213,214,215,216,217,218,219,220,221,222,223,225,226,228,229,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,254,255,256,257,258,259,261,262,263,264,265,266,267,268,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,304,306,307,308,309,312,314,317,318,319,320,321,326,328,333,334,335,337,340,341,342,343,344,345,347,348,349,352,353,355,356,358,359,360,361,362,363,364,365,367,369,370,371,372,373,374,375,376,377,378,379,381,384,385,386,387,389,394,395,396,397,406,407,408,409,410,412,413,414,415,416,417,420,421,422,424,426,428,431,432,434,435,437,440,441,443,448,449],invokd:3,involv:[3,6,7,8,12,63,108,115,116,117,124,148,172,189,205,216,255,258,263,278,318,325,326,328,338,354,360,406,408,410,419,420,426,428,432,437],ioff:[327,423],ion:[6,7,250,275,290,319,339,350,358,359,380,405,410,416,423,443],ionic:[6,9,340,342,350,357,358,387,443],ioniz:[9,348,357],iparam:[3,190],ipi:[],ipp:[],ir3:143,ir4:143,irregular:[6,41,58,188,192,194,229,270],irrelev:386,irrespect:[378,379],irrevers:198,isbn:415,isel:[318,319],isenthalp:[229,230,231,232],ismail:[318,319,343,373],isn:[3,8,11,12,209],iso:[3,192,198,214,229,230,231,232,233,234,235,257,265,270,443],isobar:[229,230,234,235],isodem:357,isol:[3,147,301],isomorph:253,isotherm:[205,229,230,234,235,257],isotrop:[6,213,257,318,319,341,360,378,379],isovolum:271,isralewitz:274,issu:[1,3,6,9,11,12,13,14,15,17,18,20,21,23,24,25,26,27,28,29,30,31,32,35,38,40,43,45,46,47,48,49,51,53,54,56,59,71,73,81,103,109,112,122,131,150,151,153,154,155,156,158,159,161,162,164,168,175,178,187,191,192,195,200,201,204,205,208,213,227,229,231,232,233,234,235,236,244,246,247,249,253,257,259,262,270,272,273,277,281,282,283,288,294,300,303,304,306,307,308,309,312,314,319,327,328,331,334,335,337,340,341,342,343,344,345,347,348,349,352,353,355,356,358,359,360,361,362,363,367,369,370,371,372,373,374,375,376,377,378,381,385,386,387,389,394,395,397,404,406,407,408,409,410,412,414,415,416,423,425,432,435,440,441,448,449],ital:[392,393],itali:13,item:[6,7,8,41,167,169,188],iter:[3,6,12,39,41,63,175,176,187,188,192,198,200,203,211,252,261,262,270,273,285,301,303,317,324,325,326,328,332,418,428,432,437,441,448],ith:[71,117,119,180,181,182,183,184,185,186,280,292,441,448],itself:[2,3,4,6,7,8,9,11,12,13,18,42,59,91,107,135,167,168,169,170,182,193,198,214,224,228,264,270,290,301,303,327,328,349,358,360,364,365,407,421,427,430,431,435,448,452],ityp:[3,115,116,144,177,190,263,413],itype1:116,itype2:116,itypen:116,ivector:8,ivori:169,ixcm:270,ixi:[42,93,270,327,448],ixx:[42,93,270,327,448],ixz:[42,93,270,327,448],iycm:270,iyi:[42,93,270,327,448],iyz:[42,93,270,327,448],izcm:270,izrailev:274,izumi:409,izz:[42,93,270,327,448],j0jt:91,j20:182,j_m:120,jac:[6,150,435],jackson:383,jacobi:3,jacobsen:325,jagreat:13,jame:[9,19],janssen:251,januari:380,jaramillo:[7,9,13,357],jarzynski:274,jatempl:9,jcc:9,jcp:295,jec:13,jeff:13,jello:229,jensen:[213,318],jeremi:[9,382],jerom:9,jewett:13,jiang:[214,443],jiao:[9,13],jiht:[7,9],jik:339,jim:7,jku:7,jmake:12,jmm:120,joannopoulo:227,job:[12,60,273,431],jochim:[229,230],john:[7,13],johnson:13,join:[6,426],joint:[3,255,363],jon:[9,70],jonathan:9,jone:[1,3,6,7,9,10,12,13,45,46,64,87,1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Documentation","5. Accelerating LAMMPS performance","3. Commands","12. Errors","7. Example problems","13. Future and history","6. How-to discussions","1. Introduction","10. Modifying &amp; extending LAMMPS","4. Packages","8. Performance &amp; scalability","11. Python interface to LAMMPS","2. Getting Started","9. Additional tools","5.USER-CUDA package","5.GPU package","5.USER-INTEL package","5.KOKKOS package","5.USER-OMP package","5.OPT package","angle_style charmm command","angle_style class2 command","angle_coeff command","angle_style cosine command","angle_style cosine/delta command","angle_style cosine/periodic command","angle_style cosine/shift command","angle_style cosine/shift/exp command","angle_style cosine/squared command","angle_style dipole command","angle_style fourier command","angle_style fourier/simple command","angle_style harmonic command","angle_style hybrid command","angle_style none command","angle_style quartic command","angle_style sdk command","angle_style command","angle_style table command","atom_modify command","atom_style command","balance command","Body particles","bond_style class2 command","bond_coeff command","bond_style fene command","bond_style fene/expand command","bond_style harmonic command","bond_style harmonic/shift command","bond_style harmonic/shift/cut command","bond_style hybrid command","bond_style morse command","bond_style none command","bond_style nonlinear command","bond_style quartic command","bond_style command","bond_style table command","boundary command","box command","change_box command","clear command","comm_modify command","comm_style command","compute command","compute ackland/atom command","compute angle/local command","compute angmom/chunk command","compute basal/atom command","compute body/local command","compute bond/local command","compute centro/atom command","compute chunk/atom command","compute cluster/atom command","compute cna/atom command","compute com command","compute com/chunk command","compute contact/atom command","compute coord/atom command","compute damage/atom command","compute dihedral/local command","compute dilatation/atom command","compute displace/atom command","compute erotate/asphere command","compute erotate/rigid command","compute erotate/sphere command","compute erotate/sphere/atom command","compute event/displace command","compute fep command","compute group/group command","compute gyration command","compute gyration/chunk command","compute heat/flux command","compute improper/local command","compute inertia/chunk command","compute ke command","compute ke/atom command","compute ke/atom/eff command","compute ke/eff command","compute ke/rigid command","compute meso_e/atom command","compute meso_rho/atom command","compute meso_t/atom command","compute_modify command","compute msd command","compute msd/chunk command","compute msd/nongauss command","compute omega/chunk command","compute pair command","compute pair/local command","compute pe command","compute pe/atom command","compute plasticity/atom command","compute pressure command","compute property/atom command","compute property/chunk command","compute property/local command","compute rdf command","compute reduce command","compute saed command","compute slice command","compute sna/atom command","compute stress/atom command","compute temp command","compute temp/asphere command","compute temp/chunk command","compute temp/com command","compute temp/cs command","compute temp/deform command","compute temp/deform/eff command","compute temp/drude command","compute temp/eff command","compute temp/partial command","compute temp/profile command","compute temp/ramp command","compute temp/region command","compute temp/region/eff command","compute temp/rotate command","compute temp/sphere command","compute ti command","compute torque/chunk command","compute vacf command","compute vcm/chunk command","compute voronoi/atom command","compute xrd command","create_atoms command","create_bonds command","create_box command","delete_atoms command","delete_bonds command","dielectric command","dihedral_style charmm command","dihedral_style class2 command","dihedral_coeff command","dihedral_style cosine/shift/exp command","dihedral_style fourier command","dihedral_style harmonic command","dihedral_style helix command","dihedral_style hybrid command","dihedral_style multi/harmonic command","dihedral_style nharmonic command","dihedral_style none command","dihedral_style opls command","dihedral_style quadratic command","dihedral_style command","dihedral_style table command","dimension command","displace_atoms command","dump command","dump image command","dump_modify command","dump molfile command","echo command","fix command","fix adapt command","fix adapt/fep command","fix addforce command","fix addtorque command","fix append/atoms command","fix atc command","fix atom/swap command","fix ave/atom command","fix ave/chunk command","fix ave/correlate command","fix ave/histo command","fix ave/spatial command","fix ave/spatial/sphere command","fix ave/time command","fix aveforce command","fix balance command","fix bond/break command","fix bond/create command","fix bond/swap command","fix box/relax command","fix colvars command","fix deform command","fix deposit command","fix drag command","fix drude command","fix drude/transform/direct command","fix dt/reset command","fix efield command","fix enforce2d command","fix evaporate command","fix external command","fix freeze command","fix gcmc command","fix gld command","fix gle command","fix gravity command","fix heat command","fix imd command","fix indent command","fix ipi command","fix langevin command","fix langevin/drude command","fix langevin/eff command","fix lb/fluid command","fix lb/momentum command","fix lb/pc command","fix lb/rigid/pc/sphere command","fix lb/viscous command","fix lineforce command","fix meso command","fix meso/stationary command","fix_modify command","fix momentum command","fix move command","fix msst command","fix neb command","fix nvt command","fix nvt/eff command","fix nph/asphere command","fix nph/sphere command","fix nphug command","fix npt/asphere command","fix npt/sphere command","fix nve command","fix nve/asphere command","fix nve/asphere/noforce command","fix nve/body command","fix nve/eff command","fix nve/limit command","fix nve/line command","fix nve/noforce command","fix nve/sphere command","fix nve/tri command","fix nvt/asphere command","fix nvt/sllod command","fix nvt/sllod/eff command","fix nvt/sphere command","fix oneway command","fix orient/fcc command","fix phonon command","fix pimd command","fix planeforce command","fix poems","fix pour command","fix press/berendsen command","fix print command","fix property/atom command","fix qbmsst command","fix qeq/point command","fix qeq/comb command","fix qeq/reax command","fix qmmm command","fix qtb command","fix reax/bonds command","fix reax/c/species command","fix recenter command","fix restrain command","fix rigid command","fix saed/vtk command","fix setforce command","fix shake command","fix smd command","fix spring command","fix spring/rg command","fix spring/self command","fix srd command","fix store/force command","fix store/state command","fix temp/berendsen command","fix temp/csvr command","fix temp/rescale command","fix temp/rescale/eff command","fix tfmc command","fix thermal/conductivity command","fix ti/rs command","fix ti/spring command","fix tmd command","fix ttm command","fix tune/kspace command","fix vector command","fix viscosity command","fix viscous command","fix wall/lj93 command","fix wall/gran command","fix wall/piston command","fix wall/reflect command","fix wall/region command","fix wall/srd command","group command","group2ndx command","if command","improper_style class2 command","improper_coeff command","improper_style cossq command","improper_style cvff command","improper_style fourier command","improper_style harmonic command","improper_style hybrid command","improper_style none command","improper_style ring command","improper_style command","improper_style umbrella command","include command","info command","jump command","kspace_modify command","kspace_style command","label command","lattice command","log command","mass command","min_modify command","min_style command","minimize command","molecule command","neb command","neigh_modify command","neighbor command","newton command","next command","package command","pair_style adp command","pair_style airebo command","pair_style awpmd/cut command","pair_style beck command","pair_style body command","pair_style bop command","pair_style born command","pair_style brownian command","pair_style buck command","pair_style buck/long/coul/long command","pair_style lj/charmm/coul/charmm command","pair_style lj/class2 command","pair_coeff command","pair_style colloid command","pair_style comb command","pair_style coul/cut command","pair_style coul/diel command","pair_style born/coul/long/cs command","pair_style lj/cut/dipole/cut command","pair_style dpd command","pair_style dsmc command","pair_style eam command","pair_style edip command","pair_style eff/cut command","pair_style eim command","pair_style gauss command","pair_style gayberne command","pair_style gran/hooke command","pair_style lj/gromacs command","pair_style hbond/dreiding/lj command","pair_style hybrid command","pair_style kim command","pair_style lcbop command","pair_style line/lj command","pair_style list command","pair_style lj/cut command","pair_style lj96/cut command","pair_style lj/cubic command","pair_style lj/expand command","pair_style lj/long/coul/long command","pair_style lj/sf command","pair_style lj/smooth command","pair_style lj/smooth/linear command","pair_style lj/cut/soft command","pair_style lubricate command","pair_style lubricateU command","pair_style meam command","pair_style meam/spline","pair_style meam/sw/spline","pair_style mie/cut command","pair_modify command","pair_style morse command","pair_style nb3b/harmonic command","pair_style nm/cut command","pair_style none command","pair_style peri/pmb command","pair_style polymorphic command","pair_style quip command","pair_style reax command","pair_style reax/c command","pair_style resquared command","pair_style lj/sdk command","pair_style snap command","pair_style soft command","pair_style sph/heatconduction command","pair_style sph/idealgas command","pair_style sph/lj command","pair_style sph/rhosum command","pair_style sph/taitwater command","pair_style sph/taitwater/morris command","pair_style srp command","pair_style command","pair_style sw command","pair_style table command","pair_style tersoff command","pair_style tersoff/mod command","pair_style tersoff/zbl command","pair_style thole command","pair_style tri/lj command","pair_write command","pair_style yukawa command","pair_style yukawa/colloid command","pair_style zbl command","partition command","prd command","print command","processors command","python command","quit command","read_data command","read_dump command","read_restart command","region command","replicate command","rerun command","reset_timestep command","restart command","run command","run_style command","set command","shell command","special_bonds command","suffix command","tad command","temper command","thermo command","thermo_modify command","thermo_style command","timestep command","&lt;no title&gt;","uncompute command","undump command","unfix command","units command","variable command","velocity command","write_data command","write_dump command","write_restart command"],titleterms:{"break":189,"default":[37,39,40,55,57,58,59,61,62,71,87,88,102,103,105,107,118,120,124,132,133,137,143,144,147,149,163,165,166,167,168,169,170,171,173,174,175,177,178,179,181,184,185,186,189,190,192,193,194,195,199,202,205,206,211,213,214,215,216,217,219,224,227,229,230,233,247,248,252,253,256,257,258,259,260,262,265,267,268,270,271,278,280,285,286,287,288,291,293,295,297,301,313,316,318,319,321,322,324,325,327,329,330,331,333,336,339,341,357,378,379,384,392,393,404,405,418,419,420,423,424,426,428,430,431,432,435,437,439,440,441,442,447,449,450,451],"function":448,"long":[340,342,343,344,345,349,351,352,369,373,377,387,395],"new":8,"static":12,acceler:1,ackland:64,acknowledg:7,adapt:[173,174],addforc:175,addit:[12,13],addtorqu:176,adiabat:6,adp:334,airebo:335,alloi:355,amber2lmp:13,amber:6,angl:[8,65],angle_coeff:22,angle_styl:[2,20,21,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38],angmom:66,append:177,arrai:6,aspher:[6,82,123,231,234,237,238,246],atc:[9,178],atom:[6,7,8,64,67,70,71,72,73,76,77,78,80,81,85,95,96,99,100,101,110,111,113,120,121,142,177,179,180,259,448],atom_modifi:39,atom_styl:40,attract:5,aveforc:187,awpmd:[9,336],balanc:[41,188],barostat:6,basal:67,beck:337,berendsen:[257,281],between:6,binary2txt:13,bodi:[6,8,42,68,239,338],bond:[8,13,69,189,190,191,266],bond_coeff:44,bond_styl:[2,43,45,46,47,48,49,50,51,52,53,54,55,56],bop:339,born:[340,351],boundari:[7,57],box:[6,58,192],brownian:341,buck:[342,343,351],bug:3,build:[11,12],calcul:6,call:12,categori:2,centro:70,ch2lmp:13,chain:13,change_box:59,charmm:[6,20,150,344,377],chunk:[6,66,71,75,90,93,104,106,114,124,139,141,181],citat:7,class2:[21,43,151,304,345],clear:60,cluster:72,cmm:9,cna:73,code:6,coeffici:6,colloid:[295,347,415],colvar:[9,13,193],com:[74,75,125],comb3:348,comb:[262,348],come:5,comm_modifi:61,comm_styl:62,command:[2,6,8,12,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351,352,353,354,355,356,357,358,359,360,361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,386,387,388,389,390,391,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,417,418,419,420,421,422,423,424,425,426,427,428,429,430,431,432,433,434,435,436,437,438,439,440,441,442,444,445,446,447,448,449,450,451,452],common:3,comparison:1,compos:6,comput:[2,6,8,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,448],compute_modifi:102,condit:7,conduct:[6,286],constant:6,constraint:7,contact:76,coord:77,core:6,correl:182,cosin:[23,24,25,26,27,28,153],cossq:306,coul:[340,342,343,344,345,349,350,351,362,369,373,377,387,395],coupl:6,creat:190,create_atom:144,create_bond:145,create_box:146,createatom:13,creation:7,csld:282,csvr:282,cubic:371,cuda:[9,14,109,112,122,131,175,187,201,204,208,229,236,272,273,281,283,294,340,342,344,345,355,361,362,369,370,372,375,385,406,408],custom:8,cut:[49,336,342,345,349,352,357,359,369,370,377,383,387],cvff:307,damag:78,data2xmovi:13,data:6,databas:13,deby:[349,369],deform:[127,128,194],delete_atom:147,delete_bond:148,delta:24,deposit:195,descript:[20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,16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\ No newline at end of file
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12,15,17,39,41,71,91,164,179,184,188,189,190,195,202,205,211,212,269,273,278,286,288,293,301,303,317,326,327,328,329,330,333,354,365,368,384,393,404,418,420,421,423,431,437,440,441],checkf:164,checkqeq:393,checku:164,chem:[6,13,20,21,25,39,40,43,45,46,87,88,112,121,150,151,161,193,198,206,207,214,216,228,229,230,247,248,253,257,260,262,270,274,278,281,282,285,286,287,288,295,304,312,314,318,319,325,328,335,340,344,345,348,349,350,352,353,357,359,360,362,363,369,373,374,377,380,383,384,387,404,411,432,435,437,443],chemic:[9,118,138,143,167,178,179,205,261,266,267,285,319,392,393,400],chemistri:[9,260,261,263,339,357,392,393],chen:290,cheng:348,chenoweth:[392,393],chenoweth_2008:[392,393],chi:[92,133,166,251,261,263,358,360,449],chiefli:391,child:8,chip:[7,12,17,333,436],chipot:193,chiral:312,chmod:[11,12],cho:380,chocol:[7,169],choic:[3,6,12,15,16,18,40,41,54,87,121,123,137,148,164,181,184,185,188,191,194,195,207,213,216,227,229,253,261,270,285,313,319,324,325,328,330,333,364,377,384,388,423,432,433,436,437,442,443,447],choos:[1,3,6,7,8,12,16,17,18,29,39,54,87,117,134,135,168,189,190,191,192,195,202,213,216,227,229,231,232,233,234,235,257,278,282,296,318,319,325,413,418,420,432,438],chose:[408,410],chosen:[2,3,6,12,17,120,144,147,156,164,168,174,179,192,195,202,205,206,214,216,227,229,233,253,256,267,278,282,285,286,291,293,294,300,319,320,325,333,357,361,367,368,371,395,408,418,432,437,443],chri:142,christian:[7,9,14,17],christoph:7,chunk:[],chunkid:[66,75,90,93,104,106,114,124,139,141,181],chute:[4,10,208],ciccotti:273,cieplak:[6,150,435],cii:182,cij:182,circular:[3,6,123,165],circumst:18,circumv:265,citat:[],cite:[3,7,8,12,213],cko:2,cl1:143,clarendon:[29,352],clarifi:[7,408,410],clariti:303,clark:387,class2:[],classic:[0,3,5,6,7,8,9,203,253,260,265,290,314,357],classifi:[9,405],claus:421,clean:[6,12,14,15,17,431],cleanli:[422,451],clear:[],clearli:7,clebsch:120,clermont:[9,13],clever:427,click:[2,11,22,37,44,55,144,152,163,168,210,305,313,328,346,405],client:[210,212],climb:[228,328,437],clinic:[7,13],clo:[133,166,449],clock:[12,418,437],clockwis:296,close:[3,6,11,12,13,39,41,67,121,147,167,190,191,192,207,214,216,229,247,270,273,296,299,317,319,322,324,325,328,333,335,339,349,350,380,384,410,427,433,443,445],closer:[3,41,116,142,166,167,188,192,196,287,328],closest:[190,251,270,293,360,394,404,413],cloud:443,clovertown:18,clsuter:72,clump1:[255,270],clump2:[255,270],clump3:[255,270],clump:270,cluster:[],clutter:[3,9],cmap:423,cmatrix:207,cmax:380,cmd:[11,12,253,434],cmin:380,cmm:[],cn1:182,cn2:182,cna:[],cnn:182,cnr:[9,13],cnt:[364,427],co2:[40,143,273,327],coars:[7,9,29,36,40,54,156,255,270,278,362,395,435],coarser:[319,448],coarsest:120,code:[],coeff:[3,7,8,12,21,22,33,44,50,150,151,152,157,304,305,310,346,364,368,384,397,423,425],coeffcient:423,coeffici:[],coefficienct:353,coefficient0:355,coefficient1:355,coeffieci:[6,337],coeffincientn:355,coexist:[9,205,357],cohes:[6,358,380],coincid:[205,299,344,378,379,418],cold:[6,129,209,329,443],coldest:286,coleman8:9,coleman:[9,118,143,271],colin:9,collabor:[7,8,9,15],collect:[3,6,7,8,9,13,40,42,66,75,83,90,93,98,104,106,114,124,132,139,141,144,167,169,181,193,219,225,255,265,268,270,301,318,327,329,347,367,423,430,436,452],collid:[199,278,300],colliex:143,collinear:[3,255],collis:[3,216,278,296,300,354,361,416],colllis:278,colloid:[],colombo:39,colon:[170,301,424],color1:169,color2:169,color:[3,9,41,167,168,169,188,206,260,265],column:[3,6,9,13,42,63,65,66,67,68,69,71,75,77,79,81,90,92,93,104,106,108,110,113,114,115,116,117,119,120,121,124,132,139,141,142,143,164,167,169,172,180,181,182,183,184,185,186,219,226,227,260,270,279,280,290,300,359,363,392,393,424,438,440,448],colvar:[],colvarmodul:12,com:[],comamnd:194,comand:[191,425],comannd:333,comb3:[],comb:[],comb_1:262,comb_2:262,combiant:350,combin:[3,6,7,9,11,13,36,40,63,65,69,79,87,92,108,115,123,137,167,168,178,183,210,219,229,253,259,282,291,299,302,304,318,319,321,325,333,347,349,350,357,358,364,376,377,396,406,408,410,415,426,431,443,448],come:[],comfort:[12,13],comm:[0,3,12,61,73,210,212,213,319,328,333,353,384,389,407],comm_modifi:[],comm_styl:[],command:[],comment:[2,7,11,12,38,56,150,164,167,214,270,290,327,328,334,355,356,358,368,380,386,393,396,406,407,408,409,410,420,421,423,443,448],commerci:7,commmand:[3,6,12,59,107,248,417,418,420,437,451],common:[],commonli:[3,6,12,17,25,57,59,105,146,167,168,170,314,362,371,396,408,410,423,426,435],commun:[1,3,6,7,8,10,11,12,14,15,16,18,40,41,58,61,62,71,147,148,168,169,188,189,190,192,193,194,210,212,216,218,219,220,229,252,259,261,262,263,270,278,290,301,318,329,330,331,333,354,388,420,421,425,432,433,450,452],communc:318,comp:[7,212,213,273,319,328,357,384,389,394,403,407,409],compact:[63,172,346,405],compani:[5,7],compar:[1,3,4,6,8,12,17,39,86,110,118,127,142,143,152,163,169,198,261,301,303,318,319,326,328,380,418,437,438,443,447],comparison:[],comparison_of_nvidia_graphics_processing_unit:14,compass:[7,21,22,37,43,44,55,151,152,163,304,305,313,345,405],compat:[3,5,7,8,9,11,12,13,17,18,41,71,117,119,155,167,170,174,180,181,182,183,184,185,186,188,252,264,282,285,292,295,298,318,333,365,384,407,420,421,448],compens:[6,189,190,268,329,357],compet:289,competit:319,compil:[3,7,8,9,10,12,13,14,15,16,17,18,19,142,167,168,170,210,289,319,333,423,424,428],compl:17,complain:[12,17],complement:380,complementari:[7,349,369],complet:[3,6,9,12,15,41,59,71,169,184,188,193,219,253,256,259,278,289,291,303,317,328,333,358,412,418,423,428,431,435,437,440,443,448],complex:[6,8,11,12,13,25,40,42,62,120,132,144,145,216,299,316,328,357,407,421,423,426,448],compli:[285,289],complic:[6,7,9,12,13,179,205,421],complier:12,compon:[3,6,8,12,61,63,66,67,73,81,88,89,90,91,93,94,97,104,105,106,107,108,109,110,112,113,117,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,136,137,139,140,141,167,168,169,175,176,180,181,182,183,184,185,186,187,191,192,194,195,200,203,208,212,213,216,219,221,225,226,228,229,230,233,234,235,246,247,249,250,252,253,254,257,268,270,272,273,274,275,278,281,282,283,285,292,293,298,299,300,318,321,325,326,327,328,333,353,357,361,378,379,396,423,424,433,441,448,449],componenet:6,composit:[6,179,216,355],compound:[348,357,358],compres:[71,114,181],compress:[3,6,59,71,114,147,167,168,169,181,194,227,233,257,260],compris:[40,299,367,394,412],compton:[118,143],comptu:[3,6],compuat:319,comput:[],computation:[3,6,189,190,290,339],computational:443,compute_arrai:8,compute_fep:[174,377],compute_group_group:205,compute_inn:8,compute_ke_atom:8,compute_loc:8,compute_modifi:[],compute_peratom:8,compute_sa:[118,271],compute_scalar:8,compute_temp:8,compute_ti:174,compute_vector:8,compute_xrd:143,concaten:[2,3,451],concav:299,concentr:355,concept:[6,124,134,181,432],conceptu:[3,6,71,132,192,194,328,349,364,380,428],concern:[6,73,87,206],concis:[11,289],conclud:12,concret:8,concurr:[9,16,319],conden:[290,408,410],condens:[6,126,290,335,351,355,369],condit:[],conducit:6,conduct:[],cone:426,confid:[3,437],config:[12,167,420],configfil:193,configur:[1,6,12,15,17,38,59,146,164,166,167,168,172,192,193,194,195,199,205,212,213,241,253,261,289,316,326,328,335,339,356,380,406,408,410,418,423,425,426,437],confin:[423,437],conflict:[3,40,384,421],conform:[3,6,13,59,191,192,228,269,274,289,312,328,357,435],confus:3,conjuct:353,conjug:[7,8,213,325,357,392,393],conjunct:[6,7,71,86,87,114,127,132,138,144,148,169,173,174,213,216,220,241,256,257,261,262,263,265,270,278,286,293,298,318,319,328,340,342,346,349,353,357,363,369,387,395,411,423,426,430,443,452],connect:[3,6,87,129,147,191,210,255,270,273,275,328,350,361,404,410,420,421,427,443],conput:3,consecut:[3,11,12,39,71,144,169,173,174,195,210,211,349,369,373,418,424,426],consequ:[1,6,290,368,437],conserv:[3,172,179,191,198,199,206,209,213,215,216,220,225,227,229,241,270,273,281,282,286,293,294,298,328,352,353,361,375,432,437],consid:[6,9,70,71,78,87,115,129,130,147,167,169,173,174,180,182,184,188,190,191,195,217,230,252,270,285,286,289,290,293,319,346,357,364,393,394,404,418,419,421,424,425,426,428,431,433,441,443,448],consider:[6,8,213,214,281,282,283,333,432],consist:[3,6,8,9,11,12,40,42,65,69,79,92,104,108,111,112,115,124,127,129,144,156,166,170,175,176,181,194,195,198,200,203,206,213,214,215,226,229,231,232,233,234,235,236,237,239,240,241,242,244,245,246,247,248,249,257,260,265,267,269,270,281,282,283,284,294,318,319,321,327,328,333,335,339,341,347,349,357,360,378,379,380,384,394,407,413,421,423,424,426,427,428,435,443,448],consistent_fe_initi:178,consit:270,constant:[],constitu:[3,6,219,270,295,299,347,394],constrain:[3,6,8,122,123,124,125,127,130,131,132,133,134,136,137,172,181,195,205,206,211,219,223,255,256,268,270,273,276,286,293,326,327,357,428,435,443],constraint:[],construct:[6,8,14,38,54,56,61,64,67,70,72,73,77,118,120,143,192,229,252,269,299,329,333,352,384,404,406,407,426,427,448],constructor:8,consult:393,consum:[1,265,388,448],consumpt:316,contact:[],contain:[0,1,2,3,4,6,8,9,11,12,13,17,18,19,38,40,41,56,63,87,91,116,118,120,124,132,142,143,144,146,150,152,163,164,167,168,169,170,172,173,174,178,180,181,182,183,184,185,186,188,193,195,200,207,211,212,213,214,216,227,241,251,252,255,256,258,260,263,267,270,271,278,285,289,290,299,300,303,317,319,327,328,331,332,334,335,336,339,348,349,352,355,356,357,364,365,380,386,390,391,392,393,396,406,407,408,409,410,411,418,419,420,421,423,424,425,426,428,430,432,435,437,440,441,443,448,450,452],content:[12,18,393,439,441],context:[3,6,8,12,17,117,169,189,190,195,255,267,294,325,415,423,430,439,447,448,449],contibut:70,contigu:420,contin:16,continu:[0,2,3,5,6,9,12,13,14,41,71,81,103,104,140,169,172,173,174,179,181,182,183,184,185,186,188,191,192,193,194,195,205,206,207,209,210,211,213,214,215,221,226,227,229,231,232,233,234,235,246,247,248,249,254,256,259,260,270,271,274,277,278,280,287,288,290,296,299,303,317,332,333,339,353,354,371,374,392,393,394,409,418,421,423,425,426,431,437,440,441,448,450],continuum:[6,7,9,178,290],contour_integr:178,contract:[59,192,194,229,257,270],contradictori:3,contrain:273,contraint:241,contrari:[207,214],contrast:[1,6,42,55,64,129,194,301,415,451],contrib:290,contribut:[3,5,6,7,8,9,12,13,17,63,66,68,70,71,74,75,77,80,84,87,88,89,90,91,93,102,104,106,107,108,109,110,112,114,117,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,174,179,180,181,182,183,184,185,186,192,205,213,216,219,220,224,230,247,248,255,256,264,267,270,271,273,292,318,326,328,336,353,354,355,357,364,378,379,384,392,393,435,441,443],contributor:12,control:[3,5,6,7,8,11,13,16,27,29,41,87,91,120,153,167,168,172,178,179,188,192,193,194,209,210,213,214,229,231,232,233,234,235,257,262,270,281,282,283,290,294,316,318,330,357,360,392,393,406,410,418,420,432,438,439],control_typ:178,controlfil:393,convect:91,conveni:[6,12,29,167,170,186,271,321,396,448],convent:[3,8,9,29,155,162,163,169,269,275,302,355,357,448],converg:[3,6,41,88,167,168,170,175,188,191,192,200,203,233,260,262,265,269,273,324,325,326,328,348,349,369,418,430,437],convers:[3,8,120,168,169,179,182,257,318,349,350,351,357,369,373,377,387,421,437,447],convert:[2,3,4,5,6,7,8,12,13,20,21,24,28,32,35,36,59,63,71,91,144,151,167,168,169,186,227,301,304,306,309,312,321,328,334,355,408,410,416,421,423,424,425,430,440,443,447,448,450,452],convex:299,convinc:[7,12],cooki:7,cool:[7,134,209,268],cooordin:167,cooper:[5,7],coord123:114,coord1:[3,114,181,184,185],coord2:[3,114,181,184,185],coord3:[3,114,181,184,185],coord:[],coordiat:326,coordin:[1,3,4,6,7,8,11,13,14,15,17,40,41,42,59,61,62,63,66,68,71,74,75,77,81,87,89,90,93,103,104,106,113,114,116,120,127,133,139,141,142,144,148,166,167,168,169,170,172,175,180,181,183,184,185,188,189,190,191,192,193,194,195,198,200,201,203,205,208,209,210,211,212,213,214,226,228,229,231,232,234,235,247,250,251,252,255,256,257,267,268,270,272,273,274,275,276,277,278,280,288,289,290,297,298,300,301,321,326,327,328,333,334,335,338,356,418,423,424,426,428,431,433,437,443,448,449],coordn:[114,181],coorind:104,copi:[0,3,4,8,11,12,15,17,40,119,168,290,328,346,392,421],copper:416,coproccesor:16,coprocessor:[1,4,7,9,16,17,333,436],coproprocessor:17,copy_arrai:8,copyright:[7,8,255],coral:169,core:[],core_shel:126,coreshel:[6,9,342,349,351],cornel:[6,150,435],corner123i:113,corner123x:113,corner123z:113,corner1i:113,corner1x:113,corner1z:113,corner2i:113,corner2x:113,corner2z:113,corner3i:113,corner3x:113,corner3z:113,corner:[3,6,40,113,168,299,300,321,412,423],cornflowerblu:169,cornsilk:169,corpor:16,corr:348,correct:[3,6,9,11,12,16,17,59,87,88,102,110,116,126,131,138,168,194,207,213,229,230,247,255,257,260,289,295,299,318,328,334,335,336,337,338,339,340,341,342,343,344,345,347,348,349,350,351,352,353,354,355,356,357,359,360,361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,387,389,390,391,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,412,414,415,416,423,438,441,443],correction_max_iter:178,correctli:[3,8,9,11,17,71,81,102,103,122,123,125,127,129,130,131,132,133,136,137,140,167,169,175,195,200,203,214,223,229,230,263,270,273,275,277,296,299,328,329,333,351,379,420,421,423,447,449],correl:[],correspond:[1,2,6,8,11,12,14,20,21,22,23,24,25,26,27,28,29,30,31,32,35,38,40,43,44,45,46,47,48,49,51,53,54,56,70,71,87,96,97,109,112,113,114,115,118,119,120,122,123,131,138,143,150,151,152,153,154,155,156,158,159,161,162,164,167,168,169,173,174,175,181,183,184,185,187,190,192,194,201,203,204,208,213,216,217,225,226,227,229,231,232,233,234,235,236,241,244,246,247,249,252,253,257,262,270,272,273,281,283,285,294,295,296,298,299,300,302,304,305,306,307,308,309,312,314,319,323,325,327,328,334,335,337,340,341,342,343,344,345,346,347,348,349,352,353,355,356,357,358,359,360,361,362,363,364,367,369,370,371,372,373,374,375,376,377,378,380,381,384,385,386,387,389,390,392,393,394,395,396,397,406,407,408,409,410,412,414,415,416,418,420,421,423,424,426,436,437,438,440,441,443,448],correspondingli:[378,379,432],cosin:[],cosineshift:27,cosmo:[207,212],cossq:[],cost:[1,6,10,11,12,17,39,41,71,109,118,121,143,168,169,181,184,185,188,189,190,202,229,262,290,318,319,331,349,369,373,384,406,420,432],costheta0:[406,408,410],costheta:390,costli:[11,88,207,329],couett:4,coul:[],could:[2,3,6,9,11,12,17,33,41,50,59,66,71,75,87,90,93,104,106,109,112,114,124,134,139,141,157,167,168,169,173,174,179,181,182,184,188,194,203,212,259,260,261,265,268,270,272,278,279,285,289,290,291,295,299,301,303,310,315,317,324,326,329,333,336,359,363,364,392,393,419,420,421,423,425,427,430,431,439,443,448,449],coulomb:[3,5,6,7,8,9,10,12,14,15,18,88,107,108,121,145,149,261,263,291,318,319,326,333,340,342,343,344,345,348,349,350,351,352,357,361,362,364,369,373,377,384,387,392,393,395,405,410,411,415,428,435,441,443,447],coulommb:6,cound:3,count:[1,3,6,8,10,11,12,41,63,68,77,91,114,116,117,132,142,148,175,176,179,181,183,184,185,187,188,195,200,202,205,211,229,241,256,273,281,282,299,319,326,327,328,330,333,359,363,384,441,448],counter:[296,418,429,431,437],counterbal:209,counterpart:[167,270,418],counterproduct:18,coupl:[],cours:[3,8,138,167,173,174,206,269,275,289,295,297,298,300,301,319,378,397,420,423,436,443,448,450],coval:[6,29,357,380,443],covari:207,cover:[6,71,164,169,178,216,357,367,412],coverag:[71,184],cpc:212,cpp:[1,3,6,8,9,11,12,13,87,167,173,174,203,273],cpu:[1,3,4,9,10,12,14,15,16,17,18,63,71,169,172,198,214,291,316,319,333,346,405,418,436,437,440,441],cpuremain:441,cr2:143,cr3:143,crack:[4,329],crada:[5,7],crai:[5,7,13,18,167],crash:[3,329,443],craympi:333,creat:[],create_atom:[],create_bond:[],create_box:[],create_elementset:178,create_faceset:178,create_nodeset:178,createatom:[],creation:[],crimson:169,critchlei:255,criteria:[3,116,145,168,169,189,190,191,224,326,389,412,425,428,448],criterion:[41,142,144,147,179,188,191,205,241,262,296,301,326,328,348,357,361,428,437,438],criterioni:437,critic:[48,49,227,285,290,326],cross:[3,12,22,71,89,123,152,167,168,180,184,190,194,226,228,247,270,275,277,286,293,305,321,328,344,353,354,355,362,363,364,369,371,373,390,395,408,410,423,427,433,450],crossov:1,crossterm:423,crozier:[0,7,13],crucial:260,crystal:[4,6,13,73,251,252,288,329,427,441,443],crystallin:[6,252,321,409,443],crystallis:285,crystallogr:[118,143],crystallograph:[321,441],crystallographi:[118,143,321],cs1:143,cs_chunk:6,cs_im:[40,423],cs_re:[40,423],csanyi:[120,391,396],cscl:380,csequ:6,csh:[11,12,346],cshrc:[11,12],csic:[356,406,408,410],csinfo:6,csisi:[356,406,408,410],csld:[],cst:355,cstherm:6,cstyle:420,csvr:[],ctcm:[334,355],ctemp_cor:198,cterm:274,ctr:9,ctype:11,cu1:143,cu2:143,cu3au:380,cube:[6,41,142,147,188,198,299,321,443],cubic:[],cuda:[],cuda_arch:15,cuda_get:15,cuda_hom:15,cuda_prec:15,cufft:14,cuh:339,cummul:[3,6,186,189,190,191,193,202,207,213,215,278,281,282,283,284,286,293,363,441],cumul:[6,179,181,183,184,185,199,205,213,227,229,233,241,270,271,328],curli:2,current:[0,1,3,5,6,7,8,9,11,12,13,15,16,17,18,40,41,42,59,61,63,71,73,81,87,102,108,116,117,121,124,132,140,142,145,148,167,168,169,170,173,174,178,179,181,184,185,186,188,189,190,191,192,193,194,195,199,200,203,205,207,210,211,213,219,226,229,230,234,235,241,246,247,249,255,261,262,264,267,268,269,270,273,274,276,277,278,281,282,283,289,290,293,294,295,296,297,298,300,301,303,316,317,318,319,322,323,325,326,327,328,333,339,346,348,352,355,357,358,361,365,368,378,379,380,381,382,384,390,392,393,397,408,410,411,413,418,419,420,421,423,424,425,426,427,429,430,431,433,435,437,438,440,441,448,449,450,451,452],curv:[6,144,205,252],curvatur:[360,394,416],custom:[],cut0:421,cut1:432,cut2:432,cut:[],cuthi:[251,263],cutinn:[341,378,379],cutlo:[251,263],cutmax:390,cutoff1:[345,352,369,373,377,387,395],cutoff2:[340,342,343,345,351,352,369,373,377,387,395],cutoff:[3,6,10,16,18,39,45,46,54,55,61,70,72,73,77,87,108,115,116,120,142,145,147,190,191,196,251,260,261,263,265,267,270,278,291,295,299,301,318,319,326,329,330,331,333,334,335,336,337,338,339,340,341,342,343,344,345,347,349,350,351,352,353,354,355,356,357,358,359,360,362,363,364,365,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,386,387,388,389,390,392,393,394,395,396,397,398,399,400,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,421,425,428,432,443],cutoffa:356,cutoffc:356,cuu3:355,cval:143,cvd:285,cvel:274,cvff:[],cwiggl:[3,226,295,298,300,448],cyan:[2,168,169],cycl:[3,205,227,229,230,233],cyclic:[3,164],cygwin:12,cylind:[3,4,168,211,256,296,299,426],cylindr:[6,211,275,296],cypress:333,cyrot:339,cyrstal:252,d3q15:216,d3q19:216,d_double_doubl:15,d_e:290,d_flag2:259,d_flag:259,d_name:[113,167,259,280,433],d_single_doubl:15,d_single_singl:15,d_sx:259,d_sy:259,d_sz:259,daan:288,dai:12,daili:12,daivi:247,damag:[],dammak:265,damp:[3,6,172,177,213,214,215,220,229,230,233,257,260,265,270,281,282,294,296,297,325,326,328,340,342,344,349,352,357,361,369,377,387,395,405,411,437,443],damp_com:214,damp_drud:214,dampen:[270,443],dampflag:[296,361],dan:17,danger:[3,12,205,301,353,441],dangl:147,daniel:9,darden:[319,352],darkblu:169,darkcyan:169,darken:168,darkgoldenrod:169,darkgrai:169,darkgreen:169,darkkhaki:169,darkmagenta:169,darkolivegreen:169,darkorang:169,darkorchid:169,darkr:169,darksalmon:169,darkseagreen:169,darkslateblu:169,darkslategrai:169,darkturquois:169,darkviolet:169,dasgupta:261,dash:[361,440],dat:[6,91,164,178,419],data2xmovi:[],data:[],data_atom:8,data_atom_hybrid:8,data_bodi:8,data_vel:8,data_vel_hybrid:8,databas:[],datafil:[12,13,271],dataset:271,datatyp:3,date:[0,6,12,13,392,393,448],datom1:115,datom2:115,datom3:115,datom4:115,datum:[3,6,42,65,68,69,79,92,108,115,167,182],davi:295,david:[9,19,318,319,408,410],daw:[355,390],dbg:14,dcd:[3,6,7,167,168,169,170,253,424,428],ddim:166,deactiv:377,dealt:212,debug:[6,7,11,12,13,14,17,118,143,144,253,258,316,318,333,365,384,413,421,422,425,430,433,440,448],deby:[],decai:[349,416],decid:[3,6,12,16,71,226,259,270,291,438],decipher:321,declin:278,decod:168,decompos:[87,396],decomposit:[3,5,7,18,62,178,253],decoupl:[6,443],decreas:[3,167,175,176,191,194,200,203,213,289,318],decrement:274,deepli:315,deeppink:169,deepskyblu:169,def:[12,13,421],defaul:61,defect:[6,70,142],defin:[2,3,5,6,7,8,11,12,17,20,21,22,23,24,25,26,27,28,29,30,31,32,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,51,53,54,55,56,57,58,59,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,150,151,152,153,154,155,156,158,159,161,162,163,164,165,166,167,168,169,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,194,195,198,199,200,203,204,205,208,211,212,213,214,215,216,224,226,228,229,230,231,232,233,234,235,237,238,239,242,244,245,246,247,248,249,251,252,253,255,256,257,259,261,263,268,270,271,272,273,276,278,280,281,282,283,284,286,287,288,290,292,293,295,296,297,298,299,300,301,303,304,305,306,307,308,309,312,313,314,316,318,319,321,323,325,326,327,328,329,330,331,332,333,335,336,337,338,340,341,342,343,344,345,346,347,349,350,352,353,354,356,357,359,360,361,362,363,364,365,367,369,370,371,372,373,374,375,376,377,378,379,383,384,385,386,387,389,390,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,417,418,420,421,423,424,426,427,428,429,432,433,434,435,437,438,440,441,443,444,445,446,447,448,449],definit:[2,3,6,8,12,13,78,80,116,120,169,181,182,183,184,185,186,194,211,233,271,280,292,295,298,300,302,313,316,327,336,339,347,357,367,390,396,412,421,423,425,432,434,447,448],defint:441,deform:[],deg2theta:143,deg:443,degener:[3,255],degrad:[8,18,252,319,432],degre:[3,6,8,20,21,24,28,29,32,35,36,38,65,79,92,94,96,97,99,101,102,112,122,123,124,125,126,127,128,129,130,131,132,133,134,136,137,143,144,150,151,154,155,162,164,166,168,181,191,198,205,207,208,213,214,219,229,230,233,234,235,246,247,249,253,255,269,270,273,281,282,283,288,304,306,309,312,314,326,352,355,363,433,441,443,449],degress:[124,181],del:437,delai:[3,6,12,329,354,441],deleg:364,delet:[2,3,7,8,12,54,57,60,63,142,147,148,172,181,182,183,184,185,186,189,191,202,205,229,271,281,282,301,303,317,327,329,332,384,423,424,426,434,435,440,444,446,448,449],delete_atom:[],delete_bond:[],delete_el:178,deli:166,delimit:[421,448],deloc:[230,357],delr:380,delt_lo:437,delta:[],delta_1:339,delta_3:339,delta_7:339,delta_conf:3,delta_ij:[380,390],delta_mu:[3,179],delta_pi:339,delta_r:390,delta_sigma:339,delx:166,delz:166,demand:265,demo:11,demon:250,demonstr:[260,380],den:256,dendrim:363,denniston:[9,216,218,219,220,252],denomin:[7,149],denot:[118,198,214,252,263,265,349,362,364,393],dens:[71,191,357],densiti:[3,6,7,9,18,40,41,59,100,116,120,130,142,144,173,174,178,181,184,185,188,194,203,216,219,222,223,252,256,257,261,290,295,321,323,327,334,339,355,380,381,382,390,394,399,401,402,403,423,432,433,441,447],depart:[0,7],departur:[227,260],depend:[1,2,3,6,8,9,11,12,16,17,18,20,21,22,23,24,25,26,27,28,29,30,31,32,35,38,39,40,41,43,44,45,46,47,48,49,51,53,54,56,61,63,65,68,69,70,71,79,92,108,109,112,113,114,115,119,120,122,127,131,132,138,144,145,150,151,152,153,154,155,156,158,159,161,162,163,164,166,167,168,169,172,173,174,175,176,179,181,183,184,186,187,188,190,192,200,201,204,207,208,209,211,213,214,216,218,219,226,229,231,232,233,234,235,236,244,246,247,249,251,262,265,267,270,272,273,278,281,282,283,285,287,289,290,292,294,295,298,299,300,301,303,304,305,306,307,308,309,312,314,319,321,326,327,329,330,331,333,334,335,337,338,339,340,341,342,343,344,345,346,347,348,349,350,352,353,355,356,357,358,359,360,361,362,363,364,367,369,370,371,372,373,374,375,376,377,378,380,381,383,385,386,387,389,390,392,393,394,395,396,397,405,406,407,408,409,410,411,412,414,415,416,418,420,423,425,426,429,433,435,437,440,441,442,448,449],dependend:6,depflag:12,dephas:[418,437],depos:195,deposit:[],deprec:261,depth:[51,123,168,290,360,394],dequidt:9,der:[87,107,347,348,377,392,393,415,443],deriv:[6,7,8,38,56,63,87,120,138,164,182,192,194,205,213,226,229,231,232,233,234,235,251,257,261,265,287,288,290,295,296,299,325,327,335,339,347,352,357,358,362,371,375,376,380,392,393,405,407,415,443],derjagin:415,derlet:251,descend:169,descent:[7,325],descib:[40,261],describ:[0,1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17,18,19,38,39,40,41,42,56,62,63,68,70,71,73,88,110,113,116,118,120,121,123,124,128,129,132,135,137,138,142,143,144,146,147,156,161,164,167,172,173,174,181,182,183,184,185,186,188,191,192,193,194,195,197,198,206,207,210,211,212,213,214,215,216,218,219,220,224,228,229,230,233,240,248,251,253,258,259,260,261,262,263,270,274,275,278,279,280,281,282,283,284,285,286,287,288,293,295,296,298,303,318,319,321,324,325,326,327,328,332,335,336,338,340,341,342,344,345,346,347,348,349,352,355,357,358,360,361,362,364,369,370,371,372,373,374,375,376,377,378,379,380,383,389,390,391,392,393,394,395,396,397,404,405,406,407,408,409,410,411,414,415,416,418,420,421,423,424,426,427,433,436,437,440,448,449,450],descript:[],descriptor:[120,167,365],deserno:319,design:[0,3,6,7,8,11,13,14,15,17,118,126,129,143,178,191,197,198,229,230,251,252,271,285,290,336,337,338,341,344,349,351,357,377,378,379,381,382,390,393,407,432],desir:[2,3,6,7,11,12,14,15,16,18,33,40,50,59,71,88,91,112,117,121,126,144,157,166,179,192,194,203,205,206,213,214,215,219,229,247,255,256,257,258,261,265,270,273,278,281,282,283,284,289,296,310,315,318,319,321,324,326,327,328,353,355,363,378,379,406,408,410,419,420,421,423,427,432,437,438,440,441,448,449,450],desk:7,desktop:[4,6,7,10,12,17,168],despit:443,destabil:339,destre:312,destroi:[11,39,189,190],detail:[1,2,3,4,6,7,8,9,11,12,13,14,15,16,17,18,22,37,40,41,42,55,63,66,67,68,71,75,78,90,91,93,102,104,106,107,109,111,112,114,117,119,120,121,122,123,124,127,137,138,139,141,144,145,148,149,152,163,167,168,169,172,173,174,178,181,182,183,184,186,188,190,191,192,193,194,195,203,205,206,207,208,210,211,213,215,216,220,226,227,228,229,230,231,232,233,234,235,239,241,246,247,248,249,252,255,256,257,259,260,262,263,264,270,273,278,281,282,283,284,285,286,288,289,290,291,292,293,294,301,303,305,313,318,319,322,326,327,329,330,333,334,335,336,338,339,341,343,344,345,346,347,348,349,352,353,357,358,360,361,362,363,364,367,369,370,371,372,373,374,375,376,377,378,379,380,383,384,389,392,393,394,396,397,405,412,414,415,421,423,424,425,426,428,429,432,433,435,438,441,448,449,452],detect:[2,3,12,61,63,86,204,256,289,328,348,363,368,418,420,423,434,437,448],determ:333,determin:[1,3,6,8,12,15,39,40,42,51,57,58,59,61,62,68,71,87,102,107,109,112,118,119,121,132,133,142,143,144,166,167,168,169,170,171,175,176,177,180,181,182,183,184,185,186,187,188,192,194,195,198,200,205,208,209,211,213,214,219,224,226,227,229,234,235,246,247,249,251,253,257,260,267,268,269,270,271,272,278,281,282,283,285,291,292,295,296,297,298,299,300,301,313,318,319,321,327,329,330,333,335,336,343,348,352,354,355,359,361,365,373,380,384,393,394,404,407,411,415,420,423,424,426,428,430,433,437,439,440,447,448,449],detil:108,devan:[9,395],devanathan:410,develop:[0,3,5,6,7,8,9,11,12,14,15,16,17,18,19,42,210,233,255,260,261,264,335,339,357,382,425],devemi:9,deviat:[227,233,251,359],devic:[1,3,12,15,17,210,333],device_typ:333,devin:[262,348],devis:382,dfactor:168,dff:443,dfft_fftw2:12,dfft_fftw3:12,dfft_fftw:12,dfft_none:12,dfft_singl:[3,12,319],dfft_xxx:12,dfftw:12,dfftw_size:12,dft:[9,264],dhi:[59,166,194,256],dhug:[227,260],dhugoniot:[227,260],dia:380,diagnost:[],diagon:[3,6,83,120,121,192,229,257,270,293],diagonalstyl:396,diagram:[41,118,143,163,188,253],diallo:363,diam:[168,169,256,327],diamet:[3,6,40,113,144,167,168,169,173,174,213,256,270,278,294,296,327,347,360,361,367,371,394,412,415,423,424,433],diamond:[321,357,380],diamter:[40,256],dick:6,dicsuss:226,dictat:[179,227],did:[3,12,326,353,354,355,361,384,408,410,431],didn:3,die:18,diel:[],dielectr:[],diff:[3,6,12,140,292,318],differ:[1,2,3,4,6,7,8,9,10,11,12,14,15,16,17,18,22,37,38,39,41,42,54,55,56,61,64,68,70,71,87,94,96,97,120,122,123,124,125,127,130,131,132,133,134,136,137,138,144,145,147,152,163,164,166,167,168,169,172,174,177,179,181,183,188,189,190,191,192,193,194,198,204,205,206,207,208,209,210,213,214,216,226,229,230,231,232,234,235,237,239,242,244,245,246,249,251,253,255,257,260,261,262,265,268,270,273,274,275,276,278,281,282,283,286,287,288,290,293,294,295,296,299,303,304,313,315,317,318,319,321,322,324,325,327,328,330,331,332,333,334,335,339,343,344,346,347,348,353,355,357,360,361,362,364,367,369,370,372,373,380,381,382,383,384,386,390,392,393,394,395,396,397,405,406,407,408,410,412,415,416,417,418,420,421,423,425,426,427,428,431,432,433,435,437,438,440,441,443,447,448,449,450],differenti:[1,3,6,29,164,318,349,390,409],difficult:[192,253,333,363,432],difficulti:[273,392],diffract:[],diffus:[],digit:[2,3,169,303],dih_table1:164,dih_table2:164,dihedr:[],dihedral_coeff:[],dihedral_cosineshift:27,dihedral_styl:[],dihedralcoeff:3,dihedraltyp:190,dihydrid:357,dij:273,dilat:[],dim1:3,dim2:3,dim:[3,59,71,122,125,126,127,130,131,132,133,134,136,144,166,184,194,211,296,321,380,426,447,448,449],dimdim:448,dimems:252,dimens:[],dimension:[3,39,112,118,120,122,124,125,126,127,130,131,132,133,134,136,143,165,181,184,228,252,290,321,324,328,390,423,433],dimensionless:[105,120,290,319,396,415],dimer:[6,270,380],dimgrai:169,dimstr:[41,188],dinola:[257,281],dintel_offload_noaffin:16,dipol:[],dipolar:[4,29,40,167,280,443],dir1:434,dir2:434,dir:[1,3,4,8,11,12,227,251,260,277,390,392,393,421,434,448],dirac:120,direc:390,direct:[],directli:[3,6,8,9,11,12,87,113,120,167,168,175,200,207,211,216,252,271,282,294,296,297,298,299,321,325,333,334,335,340,342,343,349,352,355,357,369,373,384,387,395,404,421,433,434,435,441,448],directoi:14,directori:[0,1,2,3,4,6,7,8,9,11,12,13,14,15,16,17,18,19,60,170,193,212,255,261,264,278,287,288,328,332,334,335,339,346,348,349,355,356,358,365,366,377,380,381,382,386,390,391,392,393,396,406,408,409,410,421,423,424,425,434,448],disabl:[3,12,16,290,368,421,436],disadvantag:[6,188],disallow:[194,229],disappear:425,discard:[2,3,41,71,184,188,291,299,420,425,426],discontinu:[9,164,326,375],discourag:380,discov:[13,291],discret:[6,8,40,42,168,169,213,216],discuss:[],disk:[6,84,85,137,165,195,205,256,421],disloc:70,disord:[39,70],disp:[],dispar:394,disperion:[352,373],dispers:[3,6,7,9,142,252,318,319,343,352,373,378,384,393,407],displac:[],displace_atom:[],displace_box:59,displacemet:426,displai:[11,13,22,37,44,55,152,163,167,168,305,313,346,405],dispters:3,dissip:[6,206,213,252,287,288,341,353,361,378,379,405],dissolut:189,dist:[6,69,91,108,117,167,253,269,354,404,418,449],distanc:[3,6,7,9,12,20,21,29,39,43,45,46,47,48,49,51,53,54,55,56,58,59,61,63,64,66,69,71,72,73,74,75,76,77,81,86,89,90,93,103,104,105,106,108,114,115,116,117,118,120,133,139,142,144,145,146,147,151,166,167,168,169,177,181,184,185,189,190,191,192,194,195,196,199,205,211,216,226,227,228,229,233,241,251,252,256,260,261,268,269,270,273,274,275,276,277,278,285,286,288,289,290,293,295,296,297,298,299,300,304,318,319,321,324,326,328,329,330,333,336,337,338,339,340,341,342,343,344,345,347,349,350,351,352,353,354,355,356,357,359,360,361,362,363,367,368,369,370,371,372,373,374,375,376,377,378,379,380,383,384,385,386,387,388,389,390,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,418,421,423,426,432,433,437,441,443,447,449],distinct:[6,198,267,318,394],distinguish:[6,86,120,219,357],distort:334,distrbut:334,distribut:[],distro:[111,346,389,390],ditto:[8,11,12,14,15,16,17,18,115,190,421],div:8,divd:117,diverg:[3,12,39,270,288,425,443,450],divid:[3,6,16,41,91,112,117,121,141,142,152,163,169,181,182,183,188,194,251,286,293,298,318,326,328,358,393,432,440,448],divis:[6,216,339,367,377,420,423,441,448],dl_poli:7,dlambda:138,dlammps_async_imd:210,dlammps_bigbig:[12,39],dlammps_ffmpeg:[3,12,168],dlammps_gzip:[3,12,167,168,289,423,424,428],dlammps_jpeg:[3,12,168],dlammps_longlong_to_long:12,dlammps_memalign:[12,16],dlammps_png:[3,12,168],dlammps_smallbig:12,dlammps_smallsmal:12,dlammps_xdr:[12,167],dlen:433,dlmp_intel_offload:[12,16],dlo:[59,166,194,256],dlvo:[7,347,415],dm_lb:216,dmax:[278,324],dna:7,doc:[0,1,2,3,4,6,7,8,9,11,12,13,14,15,16,17,18,22,37,40,42,55,57,59,63,66,68,75,87,90,93,102,104,105,106,107,109,111,112,114,117,119,121,123,124,137,139,141,144,145,146,152,163,167,168,169,170,172,173,174,179,180,181,182,183,184,185,186,195,205,213,214,224,229,230,234,235,239,246,247,248,249,256,259,270,275,278,281,282,283,292,296,299,301,303,305,313,317,326,327,328,333,334,335,338,346,348,349,355,356,358,363,364,366,367,380,381,382,384,386,389,390,391,396,405,406,408,410,412,421,423,424,425,426,428,431,432,433,440,441,448,449,450,451],docuement:394,dodgerblu:169,doe:[0,1,2,3,5,6,7,8,9,11,12,14,15,16,17,18,29,33,38,39,41,50,54,56,59,62,63,67,70,71,87,88,91,104,110,117,118,123,124,127,132,134,138,143,144,145,146,148,150,152,157,163,164,166,167,168,169,172,178,179,181,184,187,188,190,191,192,194,198,200,202,205,206,209,211,213,214,216,219,225,229,230,231,232,234,235,246,247,248,249,257,258,259,263,265,268,270,278,281,283,285,286,290,293,294,295,298,299,300,301,306,307,309,310,312,317,318,319,320,321,327,328,329,334,335,336,337,338,339,341,343,344,345,347,348,349,350,352,353,354,355,356,357,359,360,361,362,364,365,366,367,368,371,372,374,375,376,378,379,380,381,382,384,390,391,392,393,394,396,397,398,399,400,401,402,403,404,406,407,408,409,410,411,412,414,415,416,418,419,420,421,423,424,425,426,427,430,431,433,434,435,436,437,440,441,443,448,452],doegenomestolif:7,doesn:[3,7,8,12,144,167,179,184,185,275,327,329,333,335,348,356,366,392,393,406,408,409,410,423,425],dof:[3,8,112,123,124,137,181,270,449],dof_per_atom:[124,181],dof_per_chunk:[124,181],doff:[327,423],doi:[6,193],domain:[3,6,7,12,13,18,39,41,42,58,61,62,71,118,133,143,146,166,168,169,172,179,188,192,194,195,209,212,216,229,230,253,265,270,290,295,296,318,319,328,333,354,384,418,420,423,427,440],domin:[1,357,437],don:[0,8,11,12,13,116,147,175,200,214,259,299,380,421,423],donadio:282,done:[1,3,6,7,8,12,14,15,16,17,18,19,38,39,41,56,59,62,71,138,141,144,147,164,168,169,178,179,181,183,184,185,186,188,189,190,191,192,194,195,203,205,210,211,213,214,221,229,234,235,246,247,249,250,252,253,254,259,267,270,271,273,278,281,282,283,285,287,288,301,303,317,318,319,326,328,329,332,333,335,343,355,364,365,366,373,379,380,384,392,404,407,412,418,419,420,421,424,427,428,431,441,443,448,449],donor:363,dot:[121,140,175,200,208,228],doti:[339,390],doubl:[1,2,3,6,8,9,11,12,14,15,16,17,39,87,194,203,258,299,303,317,319,332,333,339,358,362,392,393,419,423,427,431,436,448,449],dover:178,down:[3,6,7,8,11,39,71,192,213,278,294,333,357,384,422],downhil:[324,325],download:[5,7,8,9,11,12,13,17,210,365,391],downsid:6,downward:267,dozen:[8,12,107,172,392,393],dpack_arrai:12,dpack_memcpi:12,dpack_point:12,dpd:[],dpde:222,dproduct:336,dr_ewald:[118,271],drag:[],dragforc:216,drai:[227,260],drain:[209,294,326],dramat:[59,166,189,190,191,192,194,229,278,281,282,319,333,384,420],drautz:339,draw:168,drawback:259,drawn:[167,168,169,206,418],drayleigh:[227,260],dreid:[],drfourth:105,drho:[113,334,355],drift:[6,103,105,206,207,213,214,225,268,278,432,440,443],drive:[11,12,176,192,194,208,229,251,257,270,297,328],driven:[6,156],driver:[6,12,14,15,172,203,210],drop:[3,169,353],droplet:364,drsquar:105,drude:[],dry:202,dsecriptor:365,dsf:[],dsmc:[],dstyle:256,dt_collis:216,dt_lb:216,dt_md:216,dt_srd:278,dtilt:[59,194],dtneb:437,dtqm:260,dtype:[115,190],dual:[17,278,333],dudarev:143,due:[1,3,6,9,10,12,16,17,19,40,54,57,58,61,66,70,71,74,75,81,86,88,89,90,93,102,103,104,105,106,110,116,118,120,121,122,123,125,127,130,131,132,133,134,136,137,139,143,144,147,148,167,168,172,175,176,183,187,189,190,191,192,193,194,195,200,201,202,203,206,207,210,211,213,214,215,216,219,220,221,225,226,227,228,229,233,241,251,254,256,268,269,270,272,275,277,278,279,281,282,283,284,285,287,288,290,294,295,297,298,299,301,319,324,326,328,329,330,350,353,355,359,360,364,378,379,384,390,392,394,395,404,407,408,410,413,415,416,418,420,423,424,425,432,437,440,441,443,448,449],duffi:290,duin:[9,261,266,392,393],duke:319,dummi:[12,29,409],dump1:428,dump2:428,dump:[],dump_atom:8,dump_custom:8,dump_modifi:[],dumpcustom:8,dumptimestep:428,dunbrack:[6,20,150,344,435],dunweg:[213,215],duplic:[2,3,14,15,16,17,18,19,41,42,145,188,207,251,423,447],dupont:[5,7,13],durat:[37,55,122,123,125,126,127,129,130,131,132,133,136,137,163,169,181,205,265,290,313,361,405],dure:[2,3,6,8,9,12,16,17,38,39,41,56,71,87,126,145,148,164,167,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,194,195,196,199,200,201,202,203,204,205,206,207,208,209,210,211,213,214,215,216,217,218,219,220,221,222,223,225,226,228,229,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,319,326,328,332,333,353,377,384,393,407,418,419,421,423,426,428,430,431,433,435,437,438,441,448,451,452],dvector:8,dvlo:415,dvx:6,dx_lb:216,dy3:143,dyamic:12,dyanam:6,dyanmic:437,dynam:[],dynamo:[5,334,355,380],dyne:447,dyre:374,dysam:426,e28637:29,e_1:339,e_2:339,e_b:358,e_e:357,e_hbond:363,e_i:[6,339,358],e_j:[6,339],e_k:[339,357],e_kl:6,e_lj:[335,352],e_n:[339,357],e_nn:357,e_pr:357,e_rebo:335,e_tors:335,eaa:304,eaat:151,each:[0,1,2,3,4,6,7,8,9,10,11,12,13,14,15,16,17,18,20,21,23,24,25,26,27,28,29,30,31,32,33,35,36,37,38,39,40,41,42,43,45,46,47,48,49,50,51,53,54,55,56,57,59,61,62,63,64,66,67,68,70,71,72,73,74,75,76,77,78,80,81,83,85,87,89,90,93,94,95,96,97,98,99,100,101,102,103,104,105,106,109,110,111,112,113,114,115,116,117,118,119,120,121,123,124,125,126,127,128,131,132,133,134,136,137,138,139,140,141,142,143,144,147,148,150,151,152,153,154,155,156,157,158,159,161,162,163,164,166,167,168,169,170,171,172,173,174,175,176,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,205,206,207,208,209,210,211,212,213,214,215,216,217,219,220,221,222,223,225,226,227,228,229,231,232,233,234,235,236,237,238,239,241,242,243,244,245,246,247,248,249,251,252,253,254,255,256,257,258,259,261,262,263,265,267,270,271,272,273,274,275,276,277,278,279,280,281,282,283,285,288,289,290,291,292,293,294,295,296,298,299,300,301,303,304,306,307,308,309,310,312,313,314,317,318,319,321,325,326,327,328,329,331,332,333,334,335,336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351,352,353,354,355,357,358,359,360,361,362,363,364,367,368,369,370,371,372,373,374,375,376,377,378,379,380,383,384,385,386,387,389,390,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,410,411,412,413,414,415,416,417,418,420,421,423,424,425,426,427,428,430,431,432,433,435,437,438,440,441,443,447,448,449,450,452],eacn:[41,188],eam0d:252,eam3d:252,eam:[],eam_databas:13,eam_gener:13,eangl:441,earli:[41,181,183,184,185,186,188,264,271],earlier:[7,8,12,59,169,328,361,380,384,437],earliest:437,earth:357,easi:[6,7,8,11,13,87,121,167,173,174,175,176,184,187,200,208,209,211,213,214,272,281,282,283,295,298,300,327,423,426,431,433,449],easier:[8,9,13,16,167,168,252],easili:[8,11,168,169,294,328,420,430,439,448],eastwood:[318,319],eat:151,eatom:301,eaxmpl:6,eba:21,ebb13:151,ebb:21,ebond:[198,214,440,441],ebt:151,ec_ii:380,ec_ij:380,ec_jj:380,echo:[],eco:[392,393],ecoa:[392,393],ecoul:[107,198,214,392,393,441],ecp:[357,423],edg:[2,3,6,41,59,71,118,142,143,146,147,168,177,184,211,272,295,298,299,300,301,321,423,426,433],edge_histo:142,edge_threshold:142,edih:441,edim:286,edip:[],edit:[3,8,12,13,14,15,16,17,18,19,443],editor:13,edu:[7,9,11,13,355,378,389,392,393],edward:[9,17],eebt:151,eff:[],effect:[1,2,3,6,8,9,11,12,14,15,16,17,18,19,20,21,23,24,25,26,27,28,29,30,31,32,35,38,39,40,43,45,46,47,48,49,51,53,54,56,66,71,74,75,81,89,90,93,103,104,105,106,1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333,420],espresso:[9,264],essenti:[8,11,12,27,88,125,126,127,130,131,132,133,134,136,153,182,233,252,294,319,335,349,369,410,428,441],essex:29,establish:[87,209],estim:[1,3,6,10,12,38,41,56,91,121,178,188,199,227,278,285,318,319,324,384,393,407,437,441],esu:447,esub:380,eta:[6,216,229,260,261,263,294,356,358,360,390,409,447],eta_dot:229,eta_ij:390,eta_ji:358,etag:[40,423],etail:441,etap:229,etap_dot:229,etc:[1,2,3,6,7,8,9,10,11,12,13,15,16,17,39,40,42,54,61,68,89,90,91,94,109,110,113,115,121,122,124,125,126,127,128,130,131,132,133,134,136,138,144,146,147,148,157,167,168,169,172,178,179,180,181,183,184,185,186,189,190,194,195,203,205,206,213,229,256,267,271,290,291,299,303,317,318,326,327,328,329,331,355,356,364,377,379,388,392,393,406,408,410,418,421,423,424,425,430,432,433,437,439,440,441,443,447,448,450,452],ethernet:18,etol:[326,328,418,437],etot0:260,etot:[6,94,96,97,110,121,130,169,198,214,227,260,440,441],eu2:143,eu3:143,euler:[326,328],eulerian:178,euqat:398,europhi:216,evalu:[2,3,11,12,38,56,71,87,88,91,107,117,120,124,134,142,144,167,168,169,173,174,175,176,178,180,181,182,183,184,185,186,187,194,200,206,208,209,211,212,213,214,252,258,261,272,281,282,283,292,295,298,300,301,303,318,319,324,326,333,384,390,407,418,419,421,425,426,428,430,431,432,433,437,439,441,448,449],evalut:[303,421],evan:[132,247],evanseck:[6,20,150,344,435],evapor:[],evaul:[8,326],evdwl:[107,392,393,441],even:[3,6,8,12,15,16,17,18,34,39,41,52,57,59,61,63,70,71,119,145,146,160,164,167,169,172,173,174,179,180,181,183,184,185,186,188,189,190,192,194,195,198,211,214,227,229,230,252,265,267,270,271,278,286,290,293,295,299,301,311,318,324,326,328,333,338,357,358,361,364,384,394,413,423,424,426,428,429,430,432,433,435,438,440,441,443,452],evenli:[3,41,121,164,188,216,367,413,423],event:[],eventu:[3,6,12,15,146,261,437],ever:[54,56,212,278],evera:[347,360,394,405],everi:[0,1,2,3,6,8,11,12,15,16,39,41,71,72,91,113,119,132,147,167,168,169,170,172,173,174,175,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,194,195,199,202,203,205,207,209,210,211,216,217,225,229,230,233,250,251,252,256,257,258,259,260,261,262,263,265,267,268,270,271,273,274,278,280,281,282,283,284,285,286,289,290,291,292,293,301,303,317,319,328,329,330,333,353,354,364,377,392,393,401,417,418,419,423,425,427,428,430,431,432,437,438,439,441,448,452],everyth:[8,107],everywher:[116,371],eviri:357,evolut:[207,216,253,418],evolv:[216,253,291],ewald:[2,3,5,6,7,8,12,88,110,118,121,291,318,319,326,340,342,343,349,352,357,369,373,387,395,405,407,425],ewald_disp:352,ewalddisp:3,exact:[22,41,44,71,138,147,152,188,191,206,207,213,214,215,256,265,266,278,290,305,318,346,425,430,437,450,452],exactli:[3,6,12,14,17,38,41,56,59,71,91,123,128,135,144,164,173,174,183,188,194,199,206,213,214,215,230,240,241,248,252,260,278,283,284,297,333,346,353,355,361,364,367,378,384,407,425,426,433,437,448],exager:443,examin:[6,8,191,252],examp:[421,448],exampl:[],exce:[3,6,16,17,18,41,58,71,146,181,184,185,188,192,194,199,202,229,252,278,326,333,423,448],exceed:[3,41,59,188,194,229,278,431],excel:357,except:[1,2,5,6,8,11,14,16,20,21,22,23,24,25,26,27,28,29,30,31,32,35,37,38,40,41,43,44,45,46,47,48,49,51,53,54,55,56,59,60,71,89,90,108,109,112,117,121,122,123,124,125,126,127,128,130,131,132,133,134,135,136,137,144,148,150,151,152,153,154,155,156,158,159,161,162,163,164,166,167,169,172,175,181,182,183,187,188,192,194,201,204,205,208,211,213,215,229,230,231,232,233,234,235,236,240,241,244,246,247,248,249,253,262,263,270,272,273,275,278,281,283,284,290,294,301,303,304,305,306,307,308,309,312,313,314,318,319,321,323,327,328,329,331,332,333,334,335,337,340,341,342,343,344,345,346,347,348,349,351,352,353,355,356,357,358,359,360,361,362,363,364,367,369,370,371,372,373,374,375,376,377,378,379,381,385,386,387,389,392,393,394,395,397,405,406,407,408,409,410,412,414,415,416,418,420,421,423,425,426,428,431,432,433,434,435,437,441,443,447,448,449,451],excess:357,exchang:[2,3,6,8,9,61,62,172,178,179,205,213,262,270,286,290,293,318,333,357,438],exchange:318,excit:[9,357],exclud:[3,6,9,12,16,17,63,71,112,120,124,131,132,148,167,181,184,189,190,217,225,255,268,270,285,296,301,326,327,329,341,361,364,378,379,384,404,435],exclus:[1,3,9,12,16,87,333,348,432],excurs:418,exectubl:12,execut:[1,2,3,4,6,8,11,12,17,60,145,168,210,264,303,317,320,332,419,421,431,434,437,448],exemplari:206,exemplifi:357,exert:[6,211,214,265,297,298,299,319],exhaust:[178,332,448],exhibit:[229,325,357,432],exist:[3,6,7,8,11,12,13,37,55,59,68,70,144,145,163,168,169,172,177,187,190,192,195,205,255,256,258,301,304,306,307,309,313,322,327,333,364,392,413,419,421,423,424,425,434,435,436,448,449,450],exit:[2,3,11,12,41,57,167,188,317,332,421,422,431,440,448],exlanatori:3,exp:[],expand:[],expans:[12,120,167,434],expect:[1,3,8,12,13,14,15,16,17,18,19,41,42,71,102,125,136,142,164,188,200,205,207,226,251,257,259,260,265,270,301,319,329,346,380,384,418,421,423,425,428,432,437,448],expens:[6,10,71,169,251,255,270,290,301,318,319,329,333,421],experi:[6,13,15,17,187,195,210,219,228,257,269,270,324,328,353,384,432,437],experienc:[6,12,218,219],experiment:[318,333,437],expert:12,expertis:7,explain:[1,3,6,8,11,12,16,18,41,59,63,65,68,69,71,72,73,76,77,79,86,92,124,132,164,167,168,169,172,181,182,186,188,190,192,194,229,251,259,270,275,301,303,317,318,321,327,328,332,338,355,367,397,412,416,421,424,425,428,430,433,443,448,452],explan:[3,6,59,113,120,167,181,228,251,364,417,420,421,423,432],explanatori:[3,8,117,167,180,181,183,184,185,270,327,420,448],explantori:[3,266],explic:383,explicit:[6,9,11,22,44,77,87,113,116,138,152,173,174,194,305,323,335,336,339,344,346,355,357,368,378,411,417,420,424,427],explicitli:[3,6,8,12,14,15,16,17,18,19,20,21,23,24,25,26,27,28,29,30,31,32,35,38,40,43,45,46,47,48,49,51,53,54,56,71,109,112,122,131,134,142,144,150,151,153,154,155,156,158,159,161,162,164,167,169,175,184,187,194,201,204,206,208,213,229,231,232,233,234,235,236,244,246,247,249,259,260,262,270,272,273,281,283,284,290,294,304,306,307,308,309,312,314,327,333,334,335,337,340,341,342,343,344,345,346,347,348,349,350,352,353,354,355,356,358,359,360,361,362,363,364,367,368,369,370,371,372,373,374,375,376,377,378,381,384,385,386,387,389,394,395,397,398,399,400,401,402,403,405,406,407,408,409,410,411,412,414,415,416,423,425,432,433,435,436,443],explictli:[16,436],exploit:[9,15,17,253],explor:[118,143],expon:[3,261,263,355,360,363,377,383,395],exponenti:[87,390,406,416,437,448],expos:11,exposit:[178,353,354],express:[6,120,130,144,173,174,192,226,251,261,290,296,303,339,355,357,371,380,396,405,448],expressiont:339,extend:[],extens:[3,6,9,17,44,45,46,53,55,63,82,83,84,87,88,91,94,97,98,107,109,117,119,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,172,175,176,179,186,187,193,196,200,203,204,205,207,208,209,211,213,215,227,229,233,241,251,252,268,269,270,272,274,275,277,281,282,283,284,285,287,288,290,292,295,299,300,360,380,393,394,396,440,441],extent:[1,3,41,45,57,71,142,146,167,177,184,188,211,297,300,318,321,335,407,420,423,426],exterior:[3,6,299],extern:[],extra:[3,6,8,12,16,17,40,41,46,61,71,102,109,110,112,118,121,122,123,125,127,130,131,132,133,134,136,137,143,144,145,146,150,169,183,188,190,229,258,259,260,270,278,326,327,330,331,352,361,364,367,380,384,420,421,423,426,435,443,448],extract:[3,6,11,13,36,63,87,107,115,117,119,173,174,263,328,349,358,380,396,421,428,440],extract_atom:11,extract_comput:[11,421],extract_fix:11,extract_glob:11,extract_vari:11,extramak:[12,15],extrapol:1,extrem:[1,3,6,17,58,168,192,194,229,288,357,409,443],extrema:377,extrins:178,f77:[5,7,12],f90:[5,7,12],f_1:6,f_5:[140,292],f_a:[408,409,410],f_ave:117,f_c:409,f_f:410,f_fix_id:260,f_harm:288,f_i:390,f_id:[6,71,117,119,167,172,180,181,182,183,184,185,186,224,280,292,441,448],f_ij:390,f_indent:186,f_int:287,f_jj:91,f_k:390,f_langevin:290,f_max:[260,265],f_msst:227,f_r:[214,408,409,410],f_sigma:339,f_solid:288,f_ss:6,f_temp:214,face:[3,6,57,59,71,132,142,146,177,184,185,295,297,298,299,300,321,360,380,394,423,426],face_threshold:142,facet:142,facil:[0,12],facilit:[6,13],fact:[6,8,16,207,278,288,361,435],factor:[1,3,6,12,18,24,28,32,35,36,39,41,46,47,57,58,59,87,91,102,108,115,118,120,138,143,146,150,161,167,168,169,173,174,182,188,192,194,195,205,210,213,215,216,227,229,230,233,253,257,269,273,278,282,286,293,294,295,299,309,319,321,333,335,336,339,340,342,344,349,350,351,353,357,361,368,369,380,384,386,387,393,395,397,406,411,420,423,426,427,432,435,437,438,441,443,447,448],factori:[3,421],factoriz:318,fail:[3,11,12,59,148,192,195,318,326,328,351,393,421],fairli:[11,384,432,437],faken:73,falcon:210,fall:[3,6,169,183,256,421],fals:[86,301,303,448],fame:8,famili:420,familiar:[0,11],fan:390,far:[3,6,12,17,57,59,61,86,167,169,170,188,189,190,192,195,205,229,251,269,270,278,295,306,309,324,328,329,412,421,423,428,441],farago:213,farrel:[408,410],farther:167,fashion:[6,8,41,71,144,169,172,173,174,179,184,188,190,195,205,207,211,226,227,229,231,232,233,234,235,243,246,247,248,249,259,260,262,270,274,277,280,288,290,294,295,296,298,300,328,364,378,426,435,448,451],fasolino:366,fast:[6,7,9,12,13,17,39,167,238,260,291,318,319,341,378,379,405,407,425,430,432,441,449,452],faster:[1,6,9,10,11,12,14,15,17,18,20,21,23,24,25,26,27,28,29,30,31,32,35,38,40,41,43,45,46,47,48,49,51,53,54,56,61,63,105,109,112,122,131,150,151,153,154,155,156,158,159,161,162,164,167,169,172,175,187,188,201,204,208,212,213,229,231,232,233,234,235,236,244,246,247,249,257,261,262,270,272,273,278,281,283,285,287,290,294,304,306,307,308,309,312,314,318,319,330,331,333,334,335,337,339,340,341,342,343,344,345,346,347,348,349,352,353,355,356,358,359,360,361,362,363,364,367,369,370,371,372,373,374,375,376,377,378,381,385,386,387,389,394,395,397,405,406,407,408,409,410,412,414,415,416,418,432,436,443],fastest:[6,14,17,132,184,290,291,333,420],fatal:[3,440],fault:[70,393],faulti:12,fava:360,favor:191,favorit:7,fbmc:285,fcc:[],fcm:[243,448],fdirect:198,fdotr:365,fdti:87,fe2:143,fe3:143,fe_md_boundari:178,featu:8,featur:[],fecr:355,feedback:[7,210],feel:[7,210,211,219,251,299,301,328,384],felling:382,felt:299,femtosecond:447,fene:[],fennel:[349,369],fep:[],ferguson:[6,150,435],fermi:[1,12,15,130,333,410],fermion:[9,357],ferrand:[9,13],few:[1,3,4,5,6,7,10,11,12,13,14,17,18,39,170,180,181,182,183,184,185,186,214,229,256,259,261,273,292,318,326,327,328,335,420,423,428,432,434,448,450],fewer:[1,3,11,15,16,61,219,432],fewest:3,fextern:203,feynman:253,fff:421,ffield:[348,358,392,393],ffmpeg:[3,12,168],ffplai:168,fft:[1,3,7,12,14,15,88,109,110,121,252,318,319,432],fft_inc:[12,319],fft_lib:12,fft_path:12,fftbench:318,fftw2:12,fftw3:12,fftw:[11,12],fhg:[7,9],fictiti:[6,175,176,200,203,207,253,269,349,369,373,404],field1:[424,428],field2:424,field:[],fifth:[275,386],figur:[1,3,8,11,12,260,420,421],fij:352,file0:251,file1:[11,13,251,289,303,327,428,430,434],file2:[11,13,289,303,327,428,430,434],file:[],filenam:[3,12,13,38,41,56,164,167,168,169,170,178,181,182,183,184,185,186,188,193,251,255,258,261,262,263,266,267,270,271,289,290,315,316,317,328,334,335,339,349,355,356,358,366,380,381,382,386,390,391,392,393,396,406,407,408,409,410,419,420,421,424,425,430,434,441,448,450,451,452],filennam:430,filep:[3,167,169,425,430,452],filepo:267,fill:[7,144,168,256,290,321,329,339,393,426],filter:[169,178],final_integr:8,final_integrate_respa:8,finchham:[6,126,351],find:[0,3,4,6,7,8,11,12,13,14,16,38,39,56,61,71,73,87,117,147,164,170,179,191,192,202,205,228,251,257,265,269,324,326,328,329,349,364,369,373,380,405,407,443,448],find_custom:8,fine:[16,17,148,175,200,288,329,333,448],finer:[120,144,448],finest:318,finger:[144,166,226,426],finish:[6,11,41,188,303,315,317,318,330,332,333,412,428,448,449],finit:[],finni:[7,355,405],finvers:198,fiorin:[9,193],fire:[324,325,326,328,437],firebrick:169,first:[0,1,2,3,5,6,8,9,11,12,14,15,16,17,21,38,39,41,42,45,46,54,56,57,59,61,62,71,81,88,91,103,104,105,112,116,117,121,129,132,138,140,142,143,145,146,147,151,164,167,168,169,170,172,179,181,182,183,184,185,186,188,191,194,205,206,211,216,226,227,228,229,251,253,258,259,260,262,267,270,273,274,275,276,278,279,280,287,288,289,290,292,296,301,303,304,310,321,326,327,328,329,332,333,334,335,338,339,340,342,344,346,348,349,355,357,358,361,362,365,366,368,369,373,378,379,380,382,384,386,390,392,393,396,404,406,407,408,409,410,418,419,420,421,423,424,425,428,430,432,435,436,437,440,441,443,448,449,450,452],fischer:[6,9,19,20,150,344,435],fit:[3,6,9,12,38,56,164,269,278,335,339,366,380,384,400,407,409,431,448],five:[73,130,260,327,339,381,423,437],fix:[],fix_adapt:[138,174,377],fix_atom_swap:[],fix_bal:62,fix_deposit:[3,179,256],fix_evapor:179,fix_flux:178,fix_gcmc:[179,327],fix_gl:207,fix_gld:207,fix_grav:256,fix_id:[3,192,227,229,231,232,233,234,235,257,260],fix_modifi:[],fix_mov:[166,296],fix_nh:8,fix_npt:207,fix_nvt:[179,205],fix_poem:[3,6],fix_pour:[3,195],fix_qbmsst:9,fix_qeq:[3,348],fix_rattl:273,fix_reax_bond:392,fix_rigid:[219,338],fix_saed_vtk:271,fix_setforc:8,fix_shak:273,fix_srd:3,fix_styl:233,fix_temp_rescal:284,fixedpoint:[192,229],fixextern:203,fixid:178,fji:352,flag1:[197,331],flag2:[197,331],flag:[3,8,11,12,14,15,16,17,18,40,66,74,75,81,86,89,90,93,103,104,106,118,139,143,147,167,168,169,170,186,191,193,197,210,213,217,219,225,226,252,259,270,275,277,278,285,289,298,301,316,319,327,331,332,333,335,363,368,380,404,418,420,421,423,424,425,427,428,429,433,448],flag_buck:343,flag_coul:[343,352,373],flag_lj:[352,373],flagfld:[341,378,379],flaghi:[3,341,378,379],flaglog:[341,378,379],flagn:197,flagvf:[341,378,379],flat:[6,290,295,296,300],flavor:[2,7,12,384],fld:[9,295,341,378,379],flen:336,flex_press:336,flexibl:[3,6,8,145,168,181,184,193,207,230,286,293,357,409,441],flip:[3,6,194,229,297,298],floor:448,flop:12,floralwhit:169,flow:[],fluctuat:[6,64,87,192,205,206,213,216,229,233,251,252,288,290,312],fluid:[],fluid_veloc:220,flush:[3,169,440],flux:[],flv:168,fly:[7,9,12,41,168,172,178,195,198,270,273,291,339,441,443],fmackai:9,fmag:196,fmass:253,fmax:[326,441],fmomentum:198,fmsec:[2,169,213,214,226,229,257,270,281,282,432,442,447,449],fname:317,fno:12,fnorm:[326,441],fnpt:198,fnvt:198,foce:364,fock:336,focu:273,fogarti:[9,263,393],foil:[120,251,396],fold:[276,432],folk:7,follow:[0,1,2,3,4,6,7,8,9,11,12,13,14,15,16,17,18,19,20,23,24,25,26,27,28,29,30,31,32,35,36,38,41,42,43,45,46,47,48,49,51,53,54,56,59,63,64,70,71,73,91,96,97,113,116,117,119,120,121,123,124,130,132,137,140,142,144,145,150,153,154,155,156,158,159,161,162,164,167,168,169,172,178,179,180,181,182,183,184,185,186,188,193,194,195,198,199,203,205,206,207,210,212,213,214,216,219,227,229,233,234,235,246,247,249,252,253,255,258,259,260,261,263,265,267,269,270,271,273,280,281,282,283,286,287,288,289,290,292,293,301,302,306,307,308,309,312,314,316,321,323,326,327,328,333,334,335,336,337,338,339,340,341,342,343,344,345,347,348,349,350,351,352,353,354,355,357,358,359,360,361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,386,387,389,390,391,392,393,394,395,3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Documentation","5. Accelerating LAMMPS performance","3. Commands","12. Errors","7. Example problems","13. Future and history","6. How-to discussions","1. Introduction","10. Modifying &amp; extending LAMMPS","4. Packages","8. Performance &amp; scalability","11. Python interface to LAMMPS","2. Getting Started","9. Additional tools","5.USER-CUDA package","5.GPU package","5.USER-INTEL package","5.KOKKOS package","5.USER-OMP package","5.OPT package","angle_style charmm command","angle_style class2 command","angle_coeff command","angle_style cosine command","angle_style cosine/delta command","angle_style cosine/periodic command","angle_style cosine/shift command","angle_style cosine/shift/exp command","angle_style cosine/squared command","angle_style dipole command","angle_style fourier command","angle_style fourier/simple command","angle_style harmonic command","angle_style hybrid command","angle_style none command","angle_style quartic command","angle_style sdk command","angle_style command","angle_style table command","atom_modify command","atom_style command","balance command","Body particles","bond_style class2 command","bond_coeff command","bond_style fene command","bond_style fene/expand command","bond_style harmonic command","bond_style harmonic/shift command","bond_style harmonic/shift/cut command","bond_style hybrid command","bond_style morse command","bond_style none command","bond_style nonlinear command","bond_style quartic command","bond_style command","bond_style table command","boundary command","box command","change_box command","clear command","comm_modify command","comm_style command","compute command","compute ackland/atom command","compute angle/local command","compute angmom/chunk command","compute basal/atom command","compute body/local command","compute bond/local command","compute centro/atom command","compute chunk/atom command","compute cluster/atom command","compute cna/atom command","compute com command","compute com/chunk command","compute contact/atom command","compute coord/atom command","compute damage/atom command","compute dihedral/local command","compute dilatation/atom command","compute displace/atom command","compute erotate/asphere command","compute erotate/rigid command","compute erotate/sphere command","compute erotate/sphere/atom command","compute event/displace command","compute fep command","compute group/group command","compute gyration command","compute gyration/chunk command","compute heat/flux command","compute improper/local command","compute inertia/chunk command","compute ke command","compute ke/atom command","compute ke/atom/eff command","compute ke/eff command","compute ke/rigid command","compute meso_e/atom command","compute meso_rho/atom command","compute meso_t/atom command","compute_modify command","compute msd command","compute msd/chunk command","compute msd/nongauss command","compute omega/chunk command","compute pair command","compute pair/local command","compute pe command","compute pe/atom command","compute plasticity/atom command","compute pressure command","compute property/atom command","compute property/chunk command","compute property/local command","compute rdf command","compute reduce command","compute saed command","compute slice command","compute sna/atom command","compute stress/atom command","compute temp command","compute temp/asphere command","compute temp/chunk command","compute temp/com command","compute temp/cs command","compute temp/deform command","compute temp/deform/eff command","compute temp/drude command","compute temp/eff command","compute temp/partial command","compute temp/profile command","compute temp/ramp command","compute temp/region command","compute temp/region/eff command","compute temp/rotate command","compute temp/sphere command","compute ti command","compute torque/chunk command","compute vacf command","compute vcm/chunk command","compute voronoi/atom command","compute xrd command","create_atoms command","create_bonds command","create_box command","delete_atoms command","delete_bonds command","dielectric command","dihedral_style charmm command","dihedral_style class2 command","dihedral_coeff command","dihedral_style cosine/shift/exp command","dihedral_style fourier command","dihedral_style harmonic command","dihedral_style helix command","dihedral_style hybrid command","dihedral_style multi/harmonic command","dihedral_style nharmonic command","dihedral_style none command","dihedral_style opls command","dihedral_style quadratic command","dihedral_style command","dihedral_style table command","dimension command","displace_atoms command","dump command","dump image command","dump_modify command","dump molfile command","echo command","fix command","fix adapt command","fix adapt/fep command","fix addforce command","fix addtorque command","fix append/atoms command","fix atc command","fix atom/swap command","fix ave/atom command","fix ave/chunk command","fix ave/correlate command","fix ave/histo command","fix ave/spatial command","fix ave/spatial/sphere command","fix ave/time command","fix aveforce command","fix balance command","fix bond/break command","fix bond/create command","fix bond/swap command","fix box/relax command","fix colvars command","fix deform command","fix deposit command","fix drag command","fix drude command","fix drude/transform/direct command","fix dt/reset command","fix efield command","fix enforce2d command","fix evaporate command","fix external command","fix freeze command","fix gcmc command","fix gld command","fix gle command","fix gravity command","fix heat command","fix imd command","fix indent command","fix ipi command","fix langevin command","fix langevin/drude command","fix langevin/eff command","fix lb/fluid command","fix lb/momentum command","fix lb/pc command","fix lb/rigid/pc/sphere command","fix lb/viscous command","fix lineforce command","fix meso command","fix meso/stationary command","fix_modify command","fix momentum command","fix move command","fix msst command","fix neb command","fix nvt command","fix nvt/eff command","fix nph/asphere command","fix nph/sphere command","fix nphug command","fix npt/asphere command","fix npt/sphere command","fix nve command","fix nve/asphere command","fix nve/asphere/noforce command","fix nve/body command","fix nve/eff command","fix nve/limit command","fix nve/line command","fix nve/noforce command","fix nve/sphere command","fix nve/tri command","fix nvt/asphere command","fix nvt/sllod command","fix nvt/sllod/eff command","fix nvt/sphere command","fix oneway command","fix orient/fcc command","fix phonon command","fix pimd command","fix planeforce command","fix poems","fix pour command","fix press/berendsen command","fix print command","fix property/atom command","fix qbmsst command","fix qeq/point command","fix qeq/comb command","fix qeq/reax command","fix qmmm command","fix qtb command","fix reax/bonds command","fix reax/c/species command","fix recenter command","fix restrain command","fix rigid command","fix saed/vtk command","fix setforce command","fix shake command","fix smd command","fix spring command","fix spring/rg command","fix spring/self command","fix srd command","fix store/force command","fix store/state command","fix temp/berendsen command","fix temp/csvr command","fix temp/rescale command","fix temp/rescale/eff command","fix tfmc command","fix thermal/conductivity command","fix ti/rs command","fix ti/spring command","fix tmd command","fix ttm command","fix tune/kspace command","fix vector command","fix viscosity command","fix viscous command","fix wall/lj93 command","fix wall/gran command","fix wall/piston command","fix wall/reflect command","fix wall/region command","fix wall/srd command","group command","group2ndx command","if command","improper_style class2 command","improper_coeff command","improper_style cossq command","improper_style cvff command","improper_style fourier command","improper_style harmonic command","improper_style hybrid command","improper_style none command","improper_style ring command","improper_style command","improper_style umbrella command","include command","info command","jump command","kspace_modify command","kspace_style command","label command","lattice command","log command","mass command","min_modify command","min_style command","minimize command","molecule command","neb command","neigh_modify command","neighbor command","newton command","next command","package command","pair_style adp command","pair_style airebo command","pair_style awpmd/cut command","pair_style beck command","pair_style body command","pair_style bop command","pair_style born command","pair_style brownian command","pair_style buck command","pair_style buck/long/coul/long command","pair_style lj/charmm/coul/charmm command","pair_style lj/class2 command","pair_coeff command","pair_style colloid command","pair_style comb command","pair_style coul/cut command","pair_style coul/diel command","pair_style born/coul/long/cs command","pair_style lj/cut/dipole/cut command","pair_style dpd command","pair_style dsmc command","pair_style eam command","pair_style edip command","pair_style eff/cut command","pair_style eim command","pair_style gauss command","pair_style gayberne command","pair_style gran/hooke command","pair_style lj/gromacs command","pair_style hbond/dreiding/lj command","pair_style hybrid command","pair_style kim command","pair_style lcbop command","pair_style line/lj command","pair_style list command","pair_style lj/cut command","pair_style lj96/cut command","pair_style lj/cubic command","pair_style lj/expand command","pair_style lj/long/coul/long command","pair_style lj/sf command","pair_style lj/smooth command","pair_style lj/smooth/linear command","pair_style lj/cut/soft command","pair_style lubricate command","pair_style lubricateU command","pair_style meam command","pair_style meam/spline","pair_style meam/sw/spline","pair_style mie/cut command","pair_modify command","pair_style morse command","pair_style nb3b/harmonic command","pair_style nm/cut command","pair_style none command","pair_style peri/pmb command","pair_style polymorphic command","pair_style quip command","pair_style reax command","pair_style reax/c command","pair_style resquared command","pair_style lj/sdk command","pair_style snap command","pair_style soft command","pair_style sph/heatconduction command","pair_style sph/idealgas command","pair_style sph/lj command","pair_style sph/rhosum command","pair_style sph/taitwater command","pair_style sph/taitwater/morris command","pair_style srp command","pair_style command","pair_style sw command","pair_style table command","pair_style tersoff command","pair_style tersoff/mod command","pair_style tersoff/zbl command","pair_style thole command","pair_style tri/lj command","pair_write command","pair_style yukawa command","pair_style yukawa/colloid command","pair_style zbl command","partition command","prd command","print command","processors command","python command","quit command","read_data command","read_dump command","read_restart command","region command","replicate command","rerun command","reset_timestep command","restart command","run command","run_style command","set command","shell command","special_bonds command","suffix command","tad command","temper command","thermo command","thermo_modify command","thermo_style command","timestep command","&lt;no title&gt;","uncompute command","undump command","unfix command","units command","variable command","velocity command","write_data command","write_dump command","write_restart command"],titleterms:{"break":189,"default":[37,39,40,55,57,58,59,61,62,71,87,88,102,103,105,107,118,120,124,132,133,137,143,144,147,149,163,165,166,167,168,169,170,171,173,174,175,177,178,179,181,184,185,186,189,190,192,193,194,195,199,202,205,206,211,213,214,215,216,217,219,224,227,229,230,233,247,248,252,253,256,257,258,259,260,262,265,267,268,270,271,278,280,285,286,287,288,291,293,295,297,301,313,316,318,319,321,322,324,325,327,329,330,331,333,336,339,341,357,378,379,384,392,393,404,405,418,419,420,423,424,426,428,430,431,432,435,437,439,440,441,442,447,449,450,451],"function":448,"long":[340,342,343,344,345,349,351,352,369,373,377,387,395],"new":8,"static":12,acceler:1,ackland:64,acknowledg:7,adapt:[173,174],addforc:175,addit:[12,13],addtorqu:176,adiabat:6,adp:334,airebo:335,alloi:355,amber2lmp:13,amber:6,angl:[8,65],angle_coeff:22,angle_styl:[2,20,21,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38],angmom:66,append:177,arrai:6,aspher:[6,82,123,231,234,237,238,246],atc:[9,178],atom:[6,7,8,64,67,70,71,72,73,76,77,78,80,81,85,95,96,99,100,101,110,111,113,120,121,142,177,179,180,259,448],atom_modifi:39,atom_styl:40,attract:5,aveforc:187,awpmd:[9,336],balanc:[41,188],barostat:6,basal:67,beck:337,berendsen:[257,281],between:6,binary2txt:13,bodi:[6,8,42,68,239,338],bond:[8,13,69,189,190,191,266],bond_coeff:44,bond_styl:[2,43,45,46,47,48,49,50,51,52,53,54,55,56],bop:339,born:[340,351],boundari:[7,57],box:[6,58,192],brownian:341,buck:[342,343,351],bug:3,build:[11,12],calcul:6,call:12,categori:2,centro:70,ch2lmp:13,chain:13,change_box:59,charmm:[6,20,150,344,377],chunk:[6,66,71,75,90,93,104,106,114,124,139,141,181],citat:7,class2:[21,43,151,304,345],clear:60,cluster:72,cmm:9,cna:73,code:6,coeffici:6,colloid:[295,347,415],colvar:[9,13,193],com:[74,75,125],comb3:348,comb:[262,348],come:5,comm_modifi:61,comm_styl:62,command:[2,6,8,12,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190,191,192,193,194,195,196,197,198,199,200,201,202,203,204,205,206,207,208,209,210,211,212,213,214,215,216,217,218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,234,235,236,237,238,239,240,241,242,243,244,245,246,247,248,249,250,251,252,253,254,255,256,257,258,259,260,261,262,263,264,265,266,267,268,269,270,271,272,273,274,275,276,277,278,279,280,281,282,283,284,285,286,287,288,289,290,291,292,293,294,295,296,297,298,299,300,301,302,303,304,305,306,307,308,309,310,311,312,313,314,315,316,317,318,319,320,321,322,323,324,325,326,327,328,329,330,331,332,333,334,335,336,337,338,339,340,341,342,343,344,345,346,347,348,349,350,351,352,353,354,355,356,357,358,359,360,361,362,363,364,365,366,367,368,369,370,371,372,373,374,375,376,377,378,379,380,381,382,383,384,385,386,387,388,389,390,391,392,393,394,395,396,397,398,399,400,401,402,403,404,405,406,407,408,409,410,411,412,413,414,415,416,417,418,419,420,421,422,423,424,425,426,427,428,429,430,431,432,433,434,435,436,437,438,439,440,441,442,444,445,446,447,448,449,450,451,452],common:3,comparison:1,compos:6,comput:[2,6,8,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,448],compute_modifi:102,condit:7,conduct:[6,286],constant:6,constraint:7,contact:76,coord:77,core:6,correl:182,cosin:[23,24,25,26,27,28,153],cossq:306,coul:[340,342,343,344,345,349,350,351,362,369,373,377,387,395],coupl:6,creat:190,create_atom:144,create_bond:145,create_box:146,createatom:13,creation:7,csld:282,csvr:282,cubic:371,cuda:[9,14,109,112,122,131,175,187,201,204,208,229,236,272,273,281,283,294,340,342,344,345,355,361,362,369,370,372,375,385,406,408],custom:8,cut:[49,336,342,345,349,352,357,359,369,370,377,383,387],cvff:307,damag:78,data2xmovi:13,data:6,databas:13,deby:[349,369],deform:[127,128,194],delete_atom:147,delete_bond:148,delta:24,deposit:195,descript:[20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,16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+  <title>set command &mdash; LAMMPS 15 May 2015 version documentation</title>
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>set command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>set style ID keyword values ... 
-</PRE>
-<UL><LI>style = <I>atom</I> or <I>type</I> or <I>mol</I> or <I>group</I> or <I>region</I> 
-
-<LI>ID = atom ID range or type range or mol ID range or group ID or region ID 
-
-<LI>one or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>type</I> or <I>type/fraction</I> or <I>mol</I> or <I>x</I> or <I>y</I> or <I>z</I> or           <I>charge</I> or <I>dipole</I> or <I>dipole/random</I> or <I>quat</I> or 	  <I>quat/random</I> or <I>diameter</I> or <I>shape</I> or 	  <I>length</I> or <I>tri</I> or <I>theta</I> or <I>angmom</I> or 	  <I>mass</I> or <I>density</I> or <I>volume</I> or <I>image</I> or
-	  <I>bond</I> or <I>angle</I> or <I>dihedral</I> or <I>improper</I> or
-	  <I>meso_e</I> or <I>meso_cv</I> or <I>meso_rho</I> or <I>i_name</I> or <I>d_name</I> 
-
-<PRE>  <I>type</I> value = atom type
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>set command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="set-command">
+<span id="index-0"></span><h1>set command<a class="headerlink" href="#set-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>set style ID keyword values ...
+</pre></div>
+</div>
+<ul>
+<li><p class="first">style = <em>atom</em> or <em>type</em> or <em>mol</em> or <em>group</em> or <em>region</em></p>
+</li>
+<li><p class="first">ID = atom ID range or type range or mol ID range or group ID or region ID</p>
+</li>
+<li><p class="first">one or more keyword/value pairs may be appended</p>
+</li>
+<li><dl class="first docutils">
+<dt>keyword = <em>type</em> or <em>type/fraction</em> or <em>mol</em> or <em>x</em> or <em>y</em> or <em>z</em> or           <em>charge</em> or <em>dipole</em> or <em>dipole/random</em> or <em>quat</em> or     <em>quat/random</em> or <em>diameter</em> or <em>shape</em> or       <em>length</em> or <em>tri</em> or <em>theta</em> or <em>angmom</em> or     <em>mass</em> or <em>density</em> or <em>volume</em> or <em>image</em> or</dt>
+<dd><p class="first last"><em>bond</em> or <em>angle</em> or <em>dihedral</em> or <em>improper</em> or
+<em>meso_e</em> or <em>meso_cv</em> or <em>meso_rho</em> or <em>i_name</em> or <em>d_name</em></p>
+</dd>
+</dl>
+</li>
+</ul>
+<pre class="literal-block">
+<em>type</em> value = atom type
     value can be an atom-style variable (see below)
-  <I>type/fraction</I> values = type fraction seed
+  <em>type/fraction</em> values = type fraction seed
     type = new atom type
     fraction = fraction of selected atoms to set to new atom type
     seed = random # seed (positive integer)
-  <I>mol</I> value = molecule ID
+  <em>mol</em> value = molecule ID
     value can be an atom-style variable (see below)
-  <I>x</I>,<I>y</I>,<I>z</I> value = atom coordinate (distance units)
+  <em>x</em>,*y*,*z* value = atom coordinate (distance units)
     value can be an atom-style variable (see below)
-  <I>charge</I> value = atomic charge (charge units)
+  <em>charge</em> value = atomic charge (charge units)
     value can be an atom-style variable (see below)
-  <I>dipole</I> values = x y z
+  <em>dipole</em> values = x y z
     x,y,z = orientation of dipole moment vector
     any of x,y,z can be an atom-style variable (see below)
-  <I>dipole/random</I> value = seed Dlen
+  <em>dipole/random</em> value = seed Dlen
     seed = random # seed (positive integer) for dipole moment orientations
     Dlen = magnitude of dipole moment (dipole units)
-  <I>quat</I> values = a b c theta
+  <em>quat</em> values = a b c theta
     a,b,c = unit vector to rotate particle around via right-hand rule
     theta = rotation angle (degrees)
     any of a,b,c,theta can be an atom-style variable (see below)
-  <I>quat/random</I> value = seed
+  <em>quat/random</em> value = seed
     seed = random # seed (positive integer) for quaternion orientations
-  <I>diameter</I> value = diameter of spherical particle (distance units)
+  <em>diameter</em> value = diameter of spherical particle (distance units)
     value can be an atom-style variable (see below)
-  <I>shape</I> value = Sx Sy Sz
+  <em>shape</em> value = Sx Sy Sz
     Sx,Sy,Sz = 3 diameters of ellipsoid (distance units)
-  <I>length</I> value = len
+  <em>length</em> value = len
     len = length of line segment (distance units)
     len can be an atom-style variable (see below)
-  <I>tri</I> value = side
+  <em>tri</em> value = side
     side = side length of equilateral triangle (distance units)
     side can be an atom-style variable (see below)
-  <I>theta</I> value = angle (degrees)
+  <em>theta</em> value = angle (degrees)
     angle = orientation of line segment with respect to x-axis
     angle can be an atom-style variable (see below)
-  <I>angmom</I> values = Lx Ly Lz
+  <em>angmom</em> values = Lx Ly Lz
     Lx,Ly,Lz = components of angular momentum vector (distance-mass-velocity units)
     any of Lx,Ly,Lz can be an atom-style variable (see below)
-  <I>mass</I> value = per-atom mass (mass units)
+  <em>mass</em> value = per-atom mass (mass units)
     value can be an atom-style variable (see below)
-  <I>density</I> value = particle density for sphere or ellipsoid (mass/distance^3 or mass/distance^2 or mass/distance units, depending on dimensionality of particle)
+  <em>density</em> value = particle density for sphere or ellipsoid (mass/distance^3 or mass/distance^2 or mass/distance units, depending on dimensionality of particle)
     value can be an atom-style variable (see below)
-  <I>volume</I> value = particle volume for Peridynamic particle (distance^3 units)
+  <em>volume</em> value = particle volume for Peridynamic particle (distance^3 units)
     value can be an atom-style variable (see below)
-  <I>image</I> nx ny nz
+  <em>image</em> nx ny nz
     nx,ny,nz = which periodic image of the simulation box the atom is in
-  <I>bond</I> value = bond type for all bonds between selected atoms
-  <I>angle</I> value = angle type for all angles between selected atoms
-  <I>dihedral</I> value = dihedral type for all dihedrals between selected atoms
-  <I>improper</I> value = improper type for all impropers between selected atoms
-  <I>meso_e</I> value = energy of SPH particles (need units)
+  <em>bond</em> value = bond type for all bonds between selected atoms
+  <em>angle</em> value = angle type for all angles between selected atoms
+  <em>dihedral</em> value = dihedral type for all dihedrals between selected atoms
+  <em>improper</em> value = improper type for all impropers between selected atoms
+  <em>meso_e</em> value = energy of SPH particles (need units)
     value can be an atom-style variable (see below)
-  <I>meso_cv</I> value = heat capacity of SPH particles (need units)
+  <em>meso_cv</em> value = heat capacity of SPH particles (need units)
     value can be an atom-style variable (see below)
-  <I>meso_rho</I> value = density of SPH particles (need units)
+  <em>meso_rho</em> value = density of SPH particles (need units)
     value can be an atom-style variable (see below)
-  <I>i_name</I> value = value for custom integer vector with name
+  <em>i_name</em> value = value for custom integer vector with name
     value can be an atom-style variable (see below)
-  <I>d_name</I> value = value for custom floating-point vector with name
-    value can be an atom-style variable (see below) 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>set group solvent type 2
+  <em>d_name</em> value = value for custom floating-point vector with name
+    value can be an atom-style variable (see below)
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>set group solvent type 2
 set group solvent type/fraction 2 0.5 12393
 set group edge bond 4
 set region half charge 0.5
@@ -100,179 +221,155 @@ set type 3 charge 0.5
 set type 1*3 charge 0.5
 set atom * charge v_atomfile
 set atom 100*200 x 0.5 y 1.0
-set atom 1492 type 3 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Set one or more properties of one or more atoms.  Since atom
-properties are initially assigned by the <A HREF = "read_data.html">read_data</A>,
-<A HREF = "read_restart.html">read_restart</A> or <A HREF = "create_atoms.html">create_atoms</A>
+set atom 1492 type 3
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Set one or more properties of one or more atoms.  Since atom
+properties are initially assigned by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>,
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> or <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>
 commands, this command changes those assignments.  This can be useful
 for overriding the default values assigned by the
-<A HREF = "create_atoms.html">create_atoms</A> command (e.g. charge = 0.0).  It can
+<a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command (e.g. charge = 0.0).  It can
 be useful for altering pairwise and molecular force interactions,
 since force-field coefficients are defined in terms of types.  It can
 be used to change the labeling of atoms by atom type or molecule ID
-when they are output in <A HREF = "dump.html">dump</A> files.  It can also be useful
+when they are output in <a class="reference internal" href="dump.html"><em>dump</em></a> files.  It can also be useful
 for debugging purposes; i.e. positioning an atom at a precise location
-to compute subsequent forces or energy.
-</P>
-<P>Note that the <I>style</I> and <I>ID</I> arguments determine which atoms have
+to compute subsequent forces or energy.</p>
+<p>Note that the <em>style</em> and <em>ID</em> arguments determine which atoms have
 their properties reset.  The remaining keywords specify which
 properties to reset and what the new values are.  Some strings like
-<I>type</I> or <I>mol</I> can be used as a style and/or a keyword.
-</P>
-<HR>
-
-<P>This section describes how to select which atoms to change
-the properties of, via the <I>style</I> and <I>ID</I> arguments.
-</P>
-<P>The style <I>atom</I> selects all the atoms in a range of atom IDs.  The
-style <I>type</I> selects all the atoms in a range of types.  The style
-<I>mol</I> selects all the atoms in a range of molecule IDs.
-</P>
-<P>In each of the range cases, the range can be specified as a single
+<em>type</em> or <em>mol</em> can be used as a style and/or a keyword.</p>
+<hr class="docutils" />
+<p>This section describes how to select which atoms to change
+the properties of, via the <em>style</em> and <em>ID</em> arguments.</p>
+<p>The style <em>atom</em> selects all the atoms in a range of atom IDs.  The
+style <em>type</em> selects all the atoms in a range of types.  The style
+<em>mol</em> selects all the atoms in a range of molecule IDs.</p>
+<p>In each of the range cases, the range can be specified as a single
 numeric value, or a wildcard asterisk can be used to specify a range
-of values.  This takes the form "*" or "*n" or "n*" or "m*n".  For
-example, for the style <I>type</I>, if N = the number of atom types, then
+of values.  This takes the form &#8220;*&#8221; or &#8220;<em>n&#8221; or &#8220;n</em>&#8221; or &#8220;m*n&#8221;.  For
+example, for the style <em>type</em>, if N = the number of atom types, then
 an asterisk with no numeric values means all types from 1 to N.  A
 leading asterisk means all types from 1 to n (inclusive).  A trailing
 asterisk means all types from n to N (inclusive).  A middle asterisk
 means all types from m to n (inclusive).  For all the styles except
-<I>mol</I>, the lowest value for the wildcard is 1; for <I>mol</I> it is 0.
-</P>
-<P>The style <I>group</I> selects all the atoms in the specified group.  The
-style <I>region</I> selects all the atoms in the specified geometric
-region.  See the <A HREF = "group.html">group</A> and <A HREF = "region.html">region</A> commands
-for details of how to specify a group or region.
-</P>
-<HR>
-
-<P>This section describes the keyword options for which properties to
-change, for the selected atoms.
-</P>
-<P>Note that except where explicitly prohibited below, all of the
-keywords allow an <A HREF = "variable.html">atom-style or atomfile-style
-variable</A> to be used as the specified value(s).  If the
+<em>mol</em>, the lowest value for the wildcard is 1; for <em>mol</em> it is 0.</p>
+<p>The style <em>group</em> selects all the atoms in the specified group.  The
+style <em>region</em> selects all the atoms in the specified geometric
+region.  See the <a class="reference internal" href="group.html"><em>group</em></a> and <a class="reference internal" href="region.html"><em>region</em></a> commands
+for details of how to specify a group or region.</p>
+<hr class="docutils" />
+<p>This section describes the keyword options for which properties to
+change, for the selected atoms.</p>
+<p>Note that except where explicitly prohibited below, all of the
+keywords allow an <a class="reference internal" href="variable.html"><em>atom-style or atomfile-style variable</em></a> to be used as the specified value(s).  If the
 value is a variable, it should be specified as v_name, where name is
 the variable name.  In this case, the variable will be evaluated, and
 its resulting per-atom value used to determine the value assigned to
 each selected atom.  Note that the per-atom value from the variable
-will be ignored for atoms that are not selected via the <I>style</I> and
-<I>ID</I> settings explained above.  A simple way to use per-atom values
+will be ignored for atoms that are not selected via the <em>style</em> and
+<em>ID</em> settings explained above.  A simple way to use per-atom values
 from the variable to reset a property for all atoms is to use style
-<I>atom</I> with <I>ID</I> = "*"; this selects all atom IDs.
-</P>
-<P>Atom-style variables can specify formulas with various mathematical
-functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
+<em>atom</em> with <em>ID</em> = &#8220;*&#8221;; this selects all atom IDs.</p>
+<p>Atom-style variables can specify formulas with various mathematical
+functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
 keywords for the simulation box parameters and timestep and elapsed
 time.  They can also include per-atom values, such as atom
 coordinates.  Thus it is easy to specify a time-dependent or
 spatially-dependent set of per-atom values.  As explained on the
-<A HREF = "variable.html">variable</A> doc page, atomfile-style variables can be
+<a class="reference internal" href="variable.html"><em>variable</em></a> doc page, atomfile-style variables can be
 used in place of atom-style variables, and thus as arguments to the
 set command.  Atomfile-style variables read their per-atoms values
-from a file.
-</P>
-<P>IMPORTANT NOTE: Atom-style and atomfile-style variables return
+from a file.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Atom-style and atomfile-style variables return
 floating point per-atom values.  If the values are assigned to an
 integer variable, such as the molecule ID, then the floating point
 value is truncated to its integer portion, e.g. a value of 2.6 would
-become 2.
-</P>
-<P>Keyword <I>type</I> sets the atom type for all selected atoms.  The
+become 2.</p>
+</div>
+<p>Keyword <em>type</em> sets the atom type for all selected atoms.  The
 specified value must be from 1 to ntypes, where ntypes was set by the
-<A HREF = "create_box.html">create_box</A> command or the <I>atom types</I> field in the
-header of the data file read by the <A HREF = "read_data.html">read_data</A>
-command.
-</P>
-<P>Keyword <I>type/fraction</I> sets the atom type for a fraction of the
+<a class="reference internal" href="create_box.html"><em>create_box</em></a> command or the <em>atom types</em> field in the
+header of the data file read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+command.</p>
+<p>Keyword <em>type/fraction</em> sets the atom type for a fraction of the
 selected atoms.  The actual number of atoms changed is not guaranteed
 to be exactly the requested fraction, but should be statistically
 close.  Random numbers are used in such a way that a particular atom
 is changed or not changed, regardless of how many processors are being
-used.  This keyword does not allow use of an atom-style variable.
-</P>
-<P>Keyword <I>mol</I> sets the molecule ID for all selected atoms.  The <A HREF = "atom_style.html">atom
-style</A> being used must support the use of molecule
-IDs.
-</P>
-<P>Keywords <I>x</I>, <I>y</I>, <I>z</I>, and <I>charge</I> set the coordinates or charge of
-all selected atoms.  For <I>charge</I>, the <A HREF = "atom_style.html">atom style</A>
-being used must support the use of atomic charge.
-</P>
-<P>Keyword <I>dipole</I> uses the specified x,y,z values as components of a
+used.  This keyword does not allow use of an atom-style variable.</p>
+<p>Keyword <em>mol</em> sets the molecule ID for all selected atoms.  The <a class="reference internal" href="atom_style.html"><em>atom style</em></a> being used must support the use of molecule
+IDs.</p>
+<p>Keywords <em>x</em>, <em>y</em>, <em>z</em>, and <em>charge</em> set the coordinates or charge of
+all selected atoms.  For <em>charge</em>, the <a class="reference internal" href="atom_style.html"><em>atom style</em></a>
+being used must support the use of atomic charge.</p>
+<p>Keyword <em>dipole</em> uses the specified x,y,z values as components of a
 vector to set as the orientation of the dipole moment vectors of the
 selected atoms.  The magnitude of the dipole moment is set
-by the length of this orientation vector.
-</P>
-<P>Keyword <I>dipole/random</I> randomizes the orientation of the dipole
+by the length of this orientation vector.</p>
+<p>Keyword <em>dipole/random</em> randomizes the orientation of the dipole
 moment vectors of the selected atoms and sets the magnitude of each to
-the specified <I>Dlen</I> value.  For 2d systems, the z component of the
+the specified <em>Dlen</em> value.  For 2d systems, the z component of the
 orientation is set to 0.0.  Random numbers are used in such a way that
 the orientation of a particular atom is the same, regardless of how
 many processors are being used.  This keyword does not allow use of an
-atom-style variable.
-</P>
-<P>Keyword <I>quat</I> uses the specified values to create a quaternion
+atom-style variable.</p>
+<p>Keyword <em>quat</em> uses the specified values to create a quaternion
 (4-vector) that represents the orientation of the selected atoms.  The
-particles must be ellipsoids as defined by the <A HREF = "atom_style.html">atom_style
-ellipsoid</A> command or triangles as defined by the
-<A HREF = "atom_style.html">atom_style tri</A> command.  Note that particles defined
-by <A HREF = "atom_style.html">atom_style ellipsoid</A> have 3 shape parameters.
+particles must be ellipsoids as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a> command or triangles as defined by the
+<a class="reference internal" href="atom_style.html"><em>atom_style tri</em></a> command.  Note that particles defined
+by <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a> have 3 shape parameters.
 The 3 values must be non-zero for each particle set by this command.
 They are used to specify the aspect ratios of an ellipsoidal particle,
 which is oriented by default with its x-axis along the simulation
-box's x-axis, and similarly for y and z.  If this body is rotated (via
+box&#8217;s x-axis, and similarly for y and z.  If this body is rotated (via
 the right-hand rule) by an angle theta around a unit rotation vector
 (a,b,c), then the quaternion that represents its new orientation is
 given by (cos(theta/2), a*sin(theta/2), b*sin(theta/2),
 c*sin(theta/2)).  The theta and a,b,c values are the arguments to the
-<I>quat</I> keyword.  LAMMPS normalizes the quaternion in case (a,b,c) was
+<em>quat</em> keyword.  LAMMPS normalizes the quaternion in case (a,b,c) was
 not specified as a unit vector.  For 2d systems, the a,b,c values are
-ignored, since a rotation vector of (0,0,1) is the only valid choice.
-</P>
-<P>Keyword <I>quat/random</I> randomizes the orientation of the quaternion of
+ignored, since a rotation vector of (0,0,1) is the only valid choice.</p>
+<p>Keyword <em>quat/random</em> randomizes the orientation of the quaternion of
 the selected atoms.  The particles must be ellipsoids as defined by
-the <A HREF = "atom_style.html">atom_style ellipsoid</A> command or triangles as
-defined by the <A HREF = "atom_style.html">atom_style tri</A> command.  Random
+the <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a> command or triangles as
+defined by the <a class="reference internal" href="atom_style.html"><em>atom_style tri</em></a> command.  Random
 numbers are used in such a way that the orientation of a particular
 atom is the same, regardless of how many processors are being used.
 For 2d systems, only orientations in the xy plane are generated.  As
-with keyword <I>quat</I>, for ellipsoidal particles, the 3 shape values
+with keyword <em>quat</em>, for ellipsoidal particles, the 3 shape values
 must be non-zero for each particle set by this command.  This keyword
-does not allow use of an atom-style variable.
-</P>
-<P>Keyword <I>diameter</I> sets the size of the selected atoms.  The particles
-must be finite-size spheres as defined by the <A HREF = "atom_style.html">atom_style
-sphere</A> command.  The diameter of a particle can be
+does not allow use of an atom-style variable.</p>
+<p>Keyword <em>diameter</em> sets the size of the selected atoms.  The particles
+must be finite-size spheres as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a> command.  The diameter of a particle can be
 set to 0.0, which means they will be treated as point particles.  Note
 that this command does not adjust the particle mass, even if it was
-defined with a density, e.g. via the <A HREF = "read_data.html">read_data</A>
-command.
-</P>
-<P>Keyword <I>shape</I> sets the size and shape of the selected atoms.  The
-particles must be ellipsoids as defined by the <A HREF = "atom_style.html">atom_style
-ellipsoid</A> command.  The <I>Sx</I>, <I>Sy</I>, <I>Sz</I> settings are
+defined with a density, e.g. via the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+command.</p>
+<p>Keyword <em>shape</em> sets the size and shape of the selected atoms.  The
+particles must be ellipsoids as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a> command.  The <em>Sx</em>, <em>Sy</em>, <em>Sz</em> settings are
 the 3 diameters of the ellipsoid in each direction.  All 3 can be set
 to the same value, which means the ellipsoid is effectively a sphere.
 They can also all be set to 0.0 which means the particle will be
 treated as a point particle.  Note that this command does not adjust
 the particle mass, even if it was defined with a density, e.g. via the
-<A HREF = "read_data.html">read_data</A> command.
-</P>
-<P>Keyword <I>length</I> sets the length of selected atoms.  The particles
-must be line segments as defined by the <A HREF = "atom_style.html">atom_style
-line</A> command.  If the specified value is non-zero the
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command.</p>
+<p>Keyword <em>length</em> sets the length of selected atoms.  The particles
+must be line segments as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style line</em></a> command.  If the specified value is non-zero the
 line segment is (re)set to a length = the specified value, centered
 around the particle position, with an orientation along the x-axis.
 If the specified value is 0.0, the particle will become a point
 particle.  Note that this command does not adjust the particle mass,
 even if it was defined with a density, e.g. via the
-<A HREF = "read_data.html">read_data</A> command.
-</P>
-<P>Keyword <I>tri</I> sets the size of selected atoms.  The particles must be
-triangles as defined by the <A HREF = "atom_style.html">atom_style tri</A> command.
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> command.</p>
+<p>Keyword <em>tri</em> sets the size of selected atoms.  The particles must be
+triangles as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style tri</em></a> command.
 If the specified value is non-zero the triangle is (re)set to be an
 equilateral triangle in the xy plane with side length = the specified
 value, with a centroid at the particle position, with its base
@@ -280,113 +377,160 @@ parallel to the x axis, and the y-axis running from the center of the
 base to the top point of the triangle.  If the specified value is 0.0,
 the particle will become a point particle.  Note that this command
 does not adjust the particle mass, even if it was defined with a
-density, e.g. via the <A HREF = "read_data.html">read_data</A> command.
-</P>
-<P>Keyword <I>theta</I> sets the orientation of selected atoms.  The particles
-must be line segments as defined by the <A HREF = "atom_style.html">atom_style
-line</A> command.  The specified value is used to set the
-orientation angle of the line segments with respect to the x axis.
-</P>
-<P>Keyword <I>angmom</I> sets the angular momentum of selected atoms.  The
-particles must be ellipsoids as defined by the <A HREF = "atom_style.html">atom_style
-ellipsoid</A> command or triangles as defined by the
-<A HREF = "atom_style.html">atom_style tri</A> command.  The angular momentum vector
-of the particles is set to the 3 specified components.
-</P>
-<P>Keyword <I>mass</I> sets the mass of all selected particles.  The particles
+density, e.g. via the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command.</p>
+<p>Keyword <em>theta</em> sets the orientation of selected atoms.  The particles
+must be line segments as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style line</em></a> command.  The specified value is used to set the
+orientation angle of the line segments with respect to the x axis.</p>
+<p>Keyword <em>angmom</em> sets the angular momentum of selected atoms.  The
+particles must be ellipsoids as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a> command or triangles as defined by the
+<a class="reference internal" href="atom_style.html"><em>atom_style tri</em></a> command.  The angular momentum vector
+of the particles is set to the 3 specified components.</p>
+<p>Keyword <em>mass</em> sets the mass of all selected particles.  The particles
 must have a per-atom mass attribute, as defined by the
-<A HREF = "atom_style.html">atom_style</A> command.  See the "mass" command for how
-to set mass values on a per-type basis.
-</P>
-<P>Keyword <I>density</I> also sets the mass of all selected particles, but in
+<a class="reference internal" href="atom_style.html"><em>atom_style</em></a> command.  See the &#8220;mass&#8221; command for how
+to set mass values on a per-type basis.</p>
+<p>Keyword <em>density</em> also sets the mass of all selected particles, but in
 a different way.  The particles must have a per-atom mass attribute,
-as defined by the <A HREF = "atom_style.html">atom_style</A> command.  If the atom
-has a radius attribute (see <A HREF = "atom_style.html">atom_style sphere</A>) and
+as defined by the <a class="reference internal" href="atom_style.html"><em>atom_style</em></a> command.  If the atom
+has a radius attribute (see <a class="reference internal" href="atom_style.html"><em>atom_style sphere</em></a>) and
 its radius is non-zero, its mass is set from the density and particle
-volume.  If the atom has a shape attribute (see <A HREF = "atom_style.html">atom_style
-ellipsoid</A>) and its 3 shape parameters are non-zero,
+volume.  If the atom has a shape attribute (see <a class="reference internal" href="atom_style.html"><em>atom_style ellipsoid</em></a>) and its 3 shape parameters are non-zero,
 then its mass is set from the density and particle volume.  If the
-atom has a length attribute (see <A HREF = "atom_style.html">atom_style line</A>)
+atom has a length attribute (see <a class="reference internal" href="atom_style.html"><em>atom_style line</em></a>)
 and its length is non-zero, then its mass is set from the density and
 line segment length (the input density is assumed to be in
 mass/distance units).  If the atom has an area attribute (see
-<A HREF = "atom_style.html">atom_style tri</A>) and its area is non-zero, then its
+<a class="reference internal" href="atom_style.html"><em>atom_style tri</em></a>) and its area is non-zero, then its
 mass is set from the density and triangle area (the input density is
 assumed to be in mass/distance^2 units).  If none of these cases are
 valid, then the mass is set to the density value directly (the input
-density is assumed to be in mass units).
-</P>
-<P>Keyword <I>volume</I> sets the volume of all selected particles.
-Currently, only the <A HREF = "atom_style.html">atom_style peri</A> command defines
+density is assumed to be in mass units).</p>
+<p>Keyword <em>volume</em> sets the volume of all selected particles.
+Currently, only the <a class="reference internal" href="atom_style.html"><em>atom_style peri</em></a> command defines
 particles with a volume attribute.  Note that this command does not
-adjust the particle mass.
-</P>
-<P>Keyword <I>image</I> sets which image of the simulation box the atom is
+adjust the particle mass.</p>
+<p>Keyword <em>image</em> sets which image of the simulation box the atom is
 considered to be in.  An image of 0 means it is inside the box as
 defined.  A value of 2 means add 2 box lengths to get the true value.
 A value of -1 means subtract 1 box length to get the true value.
 LAMMPS updates these flags as atoms cross periodic boundaries during
 the simulation.  The flags can be output with atom snapshots via the
-<A HREF = "dump.html">dump</A> command.  If a value of NULL is specified for any of
+<a class="reference internal" href="dump.html"><em>dump</em></a> command.  If a value of NULL is specified for any of
 nx,ny,nz, then the current image value for that dimension is
 unchanged.  For non-periodic dimensions only a value of 0 can be
-specified.  This keyword does not allow use of atom-style variables.
-</P>
-<P>This command can be useful after a system has been equilibrated and
+specified.  This keyword does not allow use of atom-style variables.</p>
+<p>This command can be useful after a system has been equilibrated and
 atoms have diffused one or more box lengths in various directions.
 This command can then reset the image values for atoms so that they
 are effectively inside the simulation box, e.g if a diffusion
-coefficient is about to be measured via the <A HREF = "compute_msd.html">compute
-msd</A> command.  Care should be taken not to reset the
+coefficient is about to be measured via the <a class="reference internal" href="compute_msd.html"><em>compute msd</em></a> command.  Care should be taken not to reset the
 image flags of two atoms in a bond to the same value if the bond
 straddles a periodic boundary (rather they should be different by +/-
 1).  This will not affect the dynamics of a simulation, but may mess
 up analysis of the trajectories if a LAMMPS diagnostic or your own
 analysis relies on the image flags to unwrap a molecule which
-straddles the periodic box.
-</P>
-<P>Keywords <I>bond</I>, <I>angle</I>, <I>dihedral</I>, and <I>improper</I>, set the bond
+straddles the periodic box.</p>
+<p>Keywords <em>bond</em>, <em>angle</em>, <em>dihedral</em>, and <em>improper</em>, set the bond
 type (angle type, etc) of all bonds (angles, etc) of selected atoms to
 the specified value from 1 to nbondtypes (nangletypes, etc).  All
 atoms in a particular bond (angle, etc) must be selected atoms in
 order for the change to be made.  The value of nbondtype (nangletypes,
-etc) was set by the <I>bond types</I> (<I>angle types</I>, etc) field in the
-header of the data file read by the <A HREF = "read_data.html">read_data</A>
-command.  These keywords do not allow use of an atom-style variable.
-</P>
-<P>Keywords <I>meso_e</I>, <I>meso_cv</I>, and <I>meso_rho</I> set the energy, heat
+etc) was set by the <em>bond types</em> (<em>angle types</em>, etc) field in the
+header of the data file read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a>
+command.  These keywords do not allow use of an atom-style variable.</p>
+<p>Keywords <em>meso_e</em>, <em>meso_cv</em>, and <em>meso_rho</em> set the energy, heat
 capacity, and density of smmothed particle hydrodynamics (SPH)
-particles.  See <A HREF = "USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</A> to
-using SPH in LAMMPS.
-</P>
-<P>Keywords <I>i_name</I> and <I>d_name</I> refer to custom integer and
+particles.  See <a class="reference external" href="USER/sph/SPH_LAMMPS_userguide.pdf">this PDF guide</a> to
+using SPH in LAMMPS.</p>
+<p>Keywords <em>i_name</em> and <em>d_name</em> refer to custom integer and
 floating-point properties that have been added to each atom via the
-<A HREF = "fix_property_atom.html">fix property/atom</A> command.  When that command
+<a class="reference internal" href="fix_property_atom.html"><em>fix property/atom</em></a> command.  When that command
 is used specific names are given to each attribute which are what is
-specified as the "name" portion of <I>i_name</I> or <I>d_name</I>.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>You cannot set an atom attribute (e.g. <I>mol</I> or <I>q</I> or <I>volume</I>) if
-the <A HREF = "atom_style.html">atom_style</A> does not have that attribute.
-</P>
-<P>This command requires inter-processor communication to coordinate the
+specified as the &#8220;name&#8221; portion of <em>i_name</em> or <em>d_name</em>.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>You cannot set an atom attribute (e.g. <em>mol</em> or <em>q</em> or <em>volume</em>) if
+the <a class="reference internal" href="atom_style.html"><em>atom_style</em></a> does not have that attribute.</p>
+<p>This command requires inter-processor communication to coordinate the
 setting of bond types (angle types, etc).  This means that your system
 must be ready to perform a simulation before using one of these
 keywords (force fields set, atom mass set, etc).  This is not
-necessary for other keywords.
-</P>
-<P>Using the <I>region</I> style with the bond (angle, etc) keywords can give
+necessary for other keywords.</p>
+<p>Using the <em>region</em> style with the bond (angle, etc) keywords can give
 unpredictable results if there are bonds (angles, etc) that straddle
 periodic boundaries.  This is because the region may only extend up to
 the boundary and partner atoms in the bond (angle, etc) may have
-coordinates outside the simulation box if they are ghost atoms.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "create_box.html">create_box</A>, <A HREF = "create_atoms.html">create_atoms</A>,
-<A HREF = "read_data.html">read_data</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+coordinates outside the simulation box if they are ghost atoms.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="create_box.html"><em>create_box</em></a>, <a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a>,
+<a class="reference internal" href="read_data.html"><em>read_data</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
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diff --git a/doc/shell.html b/doc/shell.html
index 0bb8b3b6d8..eaf88c7f39 100644
--- a/doc/shell.html
+++ b/doc/shell.html
@@ -1,42 +1,159 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>shell command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>shell cmd args 
-</PRE>
-<UL><LI>cmd = <I>cd</I> or <I>mkdir</I> or <I>mv</I> or <I>rm</I> or <I>rmdir</I> or <I>putenv</I> or arbitrary command 
-
-<PRE>  <I>cd</I> arg = dir
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>shell command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="shell-command">
+<span id="index-0"></span><h1>shell command<a class="headerlink" href="#shell-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>shell cmd args
+</pre></div>
+</div>
+<ul class="simple">
+<li>cmd = <em>cd</em> or <em>mkdir</em> or <em>mv</em> or <em>rm</em> or <em>rmdir</em> or <em>putenv</em> or arbitrary command</li>
+</ul>
+<pre class="literal-block">
+<em>cd</em> arg = dir
     dir = directory to change to
-  <I>mkdir</I> args = dir1 dir2 ...
+  <em>mkdir</em> args = dir1 dir2 ...
     dir1,dir2 = one or more directories to create
-  <I>mv</I> args = old new
+  <em>mv</em> args = old new
     old = old filename
     new = new filename
-  <I>rm</I> args = file1 file2 ...
+  <em>rm</em> args = file1 file2 ...
     file1,file2 = one or more filenames to delete
-  <I>rmdir</I> args = dir1 dir2 ...
+  <em>rmdir</em> args = dir1 dir2 ...
     dir1,dir2 = one or more directories to delete
-  <I>putenv</I> args = var1=value1 var2=value2
+  <em>putenv</em> args = var1=value1 var2=value2
     var=value = one of more definitions of environment variables
-  anything else is passed as a command to the shell for direct execution 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>shell cd sub1
+  anything else is passed as a command to the shell for direct execution
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>shell cd sub1
 shell cd ..
 shell mkdir tmp1 tmp2 tmp3
 shell rmdir tmp1
@@ -44,71 +161,126 @@ shell mv log.lammps hold/log.1
 shell rm TMP/file1 TMP/file2
 shell putenv LAMMPS_POTENTIALS=../../potentials
 shell my_setup file1 10 file2
-shell my_post_process 100 dump.out 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Execute a shell command.  A few simple file-based shell commands are
+shell my_post_process 100 dump.out
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Execute a shell command.  A few simple file-based shell commands are
 supported directly, in Unix-style syntax.  Any command not listed
 above is passed as-is to the C-library system() call, which invokes
-the command in a shell.
-</P>
-<P>This is means to invoke other commands from your input script.  For
+the command in a shell.</p>
+<p>This is means to invoke other commands from your input script.  For
 example, you can move files around in preparation for the next section
 of the input script.  Or you can run a program that pre-processes data
 for input into LAMMPS.  Or you can run a program that post-processes
-LAMMPS output data.
-</P>
-<P>With the exception of <I>cd</I>, all commands, including ones invoked via a
+LAMMPS output data.</p>
+<p>With the exception of <em>cd</em>, all commands, including ones invoked via a
 system() call, are executed by only a single processor, so that
-files/directories are not being manipulated by multiple processors.
-</P>
-<P>The <I>cd</I> cmd executes the Unix "cd" command to change the working
+files/directories are not being manipulated by multiple processors.</p>
+<p>The <em>cd</em> cmd executes the Unix &#8220;cd&#8221; command to change the working
 directory.  All subsequent LAMMPS commands that read/write files will
-use the new directory.  All processors execute this command.
-</P>
-<P>The <I>mkdir</I> cmd executes the Unix "mkdir" command to create one or
-more directories.
-</P>
-<P>The <I>mv</I> cmd executes the Unix "mv" command to rename a file and/or
-move it to a new directory.
-</P>
-<P>The <I>rm</I> cmd executes the Unix "rm" command to remove one or more
-files.
-</P>
-<P>The <I>rmdir</I> cmd executes the Unix "rmdir" command to remove one or
+use the new directory.  All processors execute this command.</p>
+<p>The <em>mkdir</em> cmd executes the Unix &#8220;mkdir&#8221; command to create one or
+more directories.</p>
+<p>The <em>mv</em> cmd executes the Unix &#8220;mv&#8221; command to rename a file and/or
+move it to a new directory.</p>
+<p>The <em>rm</em> cmd executes the Unix &#8220;rm&#8221; command to remove one or more
+files.</p>
+<p>The <em>rmdir</em> cmd executes the Unix &#8220;rmdir&#8221; command to remove one or
 more directories.  A directory must be empty to be successfully
-removed.
-</P>
-<P>The <I>putenv</I> cmd defines or updates an environment variable directly.
+removed.</p>
+<p>The <em>putenv</em> cmd defines or updates an environment variable directly.
 Since this command does not pass through the shell, no shell variable
 expansion or globbing is performed, only the usual substitution for
-LAMMPS variables defined with the <A HREF = "variable.html">variable</A> command is
-performed.  The resulting string is then used literally.
-</P>
-<P>Any other cmd is passed as-is to the shell along with its arguments as
+LAMMPS variables defined with the <a class="reference internal" href="variable.html"><em>variable</em></a> command is
+performed.  The resulting string is then used literally.</p>
+<p>Any other cmd is passed as-is to the shell along with its arguments as
 one string, invoked by the C-library system() call.  For example,
-these lines in your input script:
-</P>
-<PRE>variable n equal 10
+these lines in your input script:</p>
+<div class="highlight-python"><div class="highlight"><pre>variable n equal 10
 variable foo string file2
-shell my_setup file1 $n ${foo} 
-</PRE>
-<P>would be the same as invoking
-</P>
-<PRE>% my_setup file1 10 file2 
-</PRE>
-<P>from a command-line prompt.  The executable program "my_setup" is run
-with 3 arguments: file1 10 file2.
-</P>
-<P><B>Restrictions:</B>
-</P>
-<P>LAMMPS does not detect errors or print warnings when any of these
+shell my_setup file1 $n ${foo}
+</pre></div>
+</div>
+<p>would be the same as invoking</p>
+<div class="highlight-python"><div class="highlight"><pre>% my_setup file1 10 file2
+</pre></div>
+</div>
+<p>from a command-line prompt.  The executable program &#8220;my_setup&#8221; is run
+with 3 arguments: file1 10 file2.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>LAMMPS does not detect errors or print warnings when any of these
 commands execute.  E.g. if the specified directory does not exist,
-executing the <I>cd</I> command will silently do nothing.
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+executing the <em>cd</em> command will silently do nothing.</p>
+<p><strong>Related commands:</strong> none</p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
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diff --git a/doc/special_bonds.html b/doc/special_bonds.html
index 58fa493988..a716bcd37a 100644
--- a/doc/special_bonds.html
+++ b/doc/special_bonds.html
@@ -1,95 +1,212 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>special_bonds command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>special_bonds keyword values ... 
-</PRE>
-<UL><LI>one or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>amber</I> or <I>charmm</I> or <I>dreiding</I> or <I>fene</I> or <I>lj/coul</I> or <I>lj</I> or <I>coul</I> or <I>angle</I> or <I>dihedral</I> or <I>extra</I> 
-
-<PRE>  <I>amber</I> values = none
-  <I>charmm</I> values = none
-  <I>dreiding</I> values = none
-  <I>fene</I> values = none
-  <I>lj/coul</I> values = w1,w2,w3
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>special_bonds command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="special-bonds-command">
+<span id="index-0"></span><h1>special_bonds command<a class="headerlink" href="#special-bonds-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>special_bonds keyword values ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>one or more keyword/value pairs may be appended</li>
+<li>keyword = <em>amber</em> or <em>charmm</em> or <em>dreiding</em> or <em>fene</em> or <em>lj/coul</em> or <em>lj</em> or <em>coul</em> or <em>angle</em> or <em>dihedral</em> or <em>extra</em></li>
+</ul>
+<pre class="literal-block">
+<em>amber</em> values = none
+  <em>charmm</em> values = none
+  <em>dreiding</em> values = none
+  <em>fene</em> values = none
+  <em>lj/coul</em> values = w1,w2,w3
     w1,w2,w3 = weights (0.0 to 1.0) on pairwise Lennard-Jones and Coulombic interactions
-  <I>lj</I> values = w1,w2,w3
+  <em>lj</em> values = w1,w2,w3
     w1,w2,w3 = weights (0.0 to 1.0) on pairwise Lennard-Jones interactions
-  <I>coul</I> values = w1,w2,w3
+  <em>coul</em> values = w1,w2,w3
     w1,w2,w3 = weights (0.0 to 1.0) on pairwise Coulombic interactions
-  <I>angle</I> value = <I>yes</I> or <I>no</I>
-  <I>dihedral</I> value = <I>yes</I> or <I>no</I>
-  <I>extra</I> value = N
-    N = number of extra 1-2,1-3,1-4 interactions to save space for 
-</PRE>
-
-</UL>
-<P>Examples:
-</P>
-<PRE>special_bonds amber
+  <em>angle</em> value = <em>yes</em> or <em>no</em>
+  <em>dihedral</em> value = <em>yes</em> or <em>no</em>
+  <em>extra</em> value = N
+    N = number of extra 1-2,1-3,1-4 interactions to save space for
+</pre>
+<p>Examples:</p>
+<div class="highlight-python"><div class="highlight"><pre>special_bonds amber
 special_bonds charmm
 special_bonds fene dihedral no
 special_bonds lj/coul 0.0 0.0 0.5 angle yes dihedral yes
 special_bonds lj 0.0 0.0 0.5 coul 0.0 0.0 0.0 dihedral yes
-special_bonds lj/coul 0 1 1 extra 2 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Set weighting coefficients for pairwise energy and force contributions
+special_bonds lj/coul 0 1 1 extra 2
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Set weighting coefficients for pairwise energy and force contributions
 between pairs of atoms that are also permanently bonded to each other,
 either directly or via one or two intermediate bonds.  These weighting
-factors are used by nearly all <A HREF = "pair_style.html">pair styles</A> in LAMMPS
+factors are used by nearly all <a class="reference internal" href="pair_style.html"><em>pair styles</em></a> in LAMMPS
 that compute simple pairwise interactions.  Permanent bonds between
 atoms are specified by defining the bond topology in the data file
-read by the <A HREF = "read_data.html">read_data</A> command.  Typically a
-<A HREF = "bond_style.html">bond_style</A> command is also used to define a bond
+read by the <a class="reference internal" href="read_data.html"><em>read_data</em></a> command.  Typically a
+<a class="reference internal" href="bond_style.html"><em>bond_style</em></a> command is also used to define a bond
 potential.  The rationale for using these weighting factors is that
 the interaction between a pair of bonded atoms is all (or mostly)
 specified by the bond, angle, dihedral potentials, and thus the
 non-bonded Lennard-Jones or Coulombic interaction between the pair of
-atoms should be excluded (or reduced by a weighting factor).
-</P>
-<P>IMPORTANT NOTE: These weighting factors are NOT used by <A HREF = "pair_style.html">pair
-styles</A> that compute many-body interactions, since the
-"bonds" that result from such interactions are not permanent, but are
+atoms should be excluded (or reduced by a weighting factor).</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">These weighting factors are NOT used by <a class="reference internal" href="pair_style.html"><em>pair styles</em></a> that compute many-body interactions, since the
+&#8220;bonds&#8221; that result from such interactions are not permanent, but are
 created and broken dynamically as atom conformations change.  Examples
 of pair styles in this category are EAM, MEAM, Stillinger-Weber,
 Tersoff, COMB, AIREBO, and ReaxFF.  In fact, it generally makes no
 sense to define permanent bonds between atoms that interact via these
 potentials, though such bonds may exist elsewhere in your system,
-e.g. when using the <A HREF = "pair_hybrid.html">pair_style hybrid</A> command.
+e.g. when using the <a class="reference internal" href="pair_hybrid.html"><em>pair_style hybrid</em></a> command.
 Thus LAMMPS ignores special_bonds settings when manybody potentials
-are calculated.
-</P>
-<P>IMPORTANT NOTE: Unlike some commands in LAMMPS, you cannot use this
+are calculated.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Unlike some commands in LAMMPS, you cannot use this
 command multiple times in an incremental fashion: e.g. to first set
 the LJ settings and then the Coulombic ones.  Each time you use this
 command it sets all the coefficients to default values and only
 overrides the one you specify, so you should set all the options you
 need each time you use it.  See more details at the bottom of this
-page.
-</P>
-<P>The Coulomb factors are applied to any Coulomb (charge interaction)
+page.</p>
+</div>
+<p>The Coulomb factors are applied to any Coulomb (charge interaction)
 term that the potential calculates.  The LJ factors are applied to the
 remaining terms that the potential calculates, whether they represent
 LJ interactions or not.  The weighting factors are a scaling
 pre-factor on the energy and force between the pair of atoms.  A value
 of 1.0 means include the full interaction; a value of 0.0 means
-exclude it completely.
-</P>
-<P>The 1st of the 3 coefficients (LJ or Coulombic) is the weighting
+exclude it completely.</p>
+<p>The 1st of the 3 coefficients (LJ or Coulombic) is the weighting
 factor on 1-2 atom pairs, which are pairs of atoms directly bonded to
 each other.  The 2nd coefficient is the weighting factor on 1-3 atom
 pairs which are those separated by 2 bonds (e.g. the two H atoms in a
@@ -98,59 +215,54 @@ atom pairs which are those separated by 3 bonds (e.g. the 1st and 4th
 atoms in a dihedral interaction).  Thus if the 1-2 coefficient is set
 to 0.0, then the pairwise interaction is effectively turned off for
 all pairs of atoms bonded to each other.  If it is set to 1.0, then
-that interaction will be at full strength.
-</P>
-<P>IMPORTANT NOTE: For purposes of computing weighted pairwise
+that interaction will be at full strength.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">For purposes of computing weighted pairwise
 interactions, 1-3 and 1-4 interactions are not defined from the list
 of angles or dihedrals used by the simulation.  Rather, they are
 inferred topologically from the set of bonds specified when the
 simulation is defined from a data or restart file (see
-<A HREF = "read_data.html">read_data</A> or <A HREF = "read_restart.html">read_restart</A>
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
 commands).  Thus the set of 1-2,1-3,1-4 interactions that the weights
 apply to is the same whether angle and dihedral potentials are
 computed or not, and remains the same even if bonds are constrained,
-or turned off, or removed during a simulation.
-</P>
-<P>The two exceptions to this rule are (a) if the <I>angle</I> or <I>dihedral</I>
-keywords are set to <I>yes</I> (see below), or (b) if the
-<A HREF = "delete_bonds.html">delete_bonds</A> command is used with the <I>special</I>
+or turned off, or removed during a simulation.</p>
+</div>
+<p>The two exceptions to this rule are (a) if the <em>angle</em> or <em>dihedral</em>
+keywords are set to <em>yes</em> (see below), or (b) if the
+<a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a> command is used with the <em>special</em>
 option that recomputes the 1-2,1-3,1-4 topologies after bonds are
-deleted; see the <A HREF = "delete_bonds.html">delete_bonds</A> command for more
-details.
-</P>
-<P>The <I>amber</I> keyword sets the 3 coefficients to 0.0, 0.0, 0.5 for LJ
+deleted; see the <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a> command for more
+details.</p>
+<p>The <em>amber</em> keyword sets the 3 coefficients to 0.0, 0.0, 0.5 for LJ
 interactions and to 0.0, 0.0, 0.8333 for Coulombic interactions, which
 is the default for a commonly used version of the AMBER force field,
-where the last value is really 5/6.  See <A HREF = "#Cornell">(Cornell)</A> for a
-description of the AMBER force field.
-</P>
-<P>The <I>charmm</I> keyword sets the 3 coefficients to 0.0, 0.0, 0.0 for both
+where the last value is really 5/6.  See <a class="reference internal" href="#cornell"><span>(Cornell)</span></a> for a
+description of the AMBER force field.</p>
+<p>The <em>charmm</em> keyword sets the 3 coefficients to 0.0, 0.0, 0.0 for both
 LJ and Coulombic interactions, which is the default for a commonly
 used version of the CHARMM force field.  Note that in pair styles
-<I>lj/charmm/coul/charmm</I> and <I>lj/charmm/coul/long</I> the 1-4 coefficients
+<em>lj/charmm/coul/charmm</em> and <em>lj/charmm/coul/long</em> the 1-4 coefficients
 are defined explicitly, and these pairwise contributions are computed
 as part of the charmm dihedral style - see the
-<A HREF = "pair_coeff.html">pair_coeff</A> and <A HREF = "dihedral_style.html">dihedral_style</A>
-commands for more information.  See <A HREF = "#MacKerell">(MacKerell)</A> for a
-description of the CHARMM force field.
-</P>
-<P>The <I>dreiding</I> keyword sets the 3 coefficients to 0.0, 0.0, 1.0 for both
+<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> and <a class="reference internal" href="dihedral_style.html"><em>dihedral_style</em></a>
+commands for more information.  See <a class="reference internal" href="#mackerell"><span>(MacKerell)</span></a> for a
+description of the CHARMM force field.</p>
+<p>The <em>dreiding</em> keyword sets the 3 coefficients to 0.0, 0.0, 1.0 for both
 LJ and Coulombic interactions, which is the default for the Dreiding
-force field, as discussed in <A HREF = "#Mayo">(Mayo)</A>.
-</P>
-<P>The <I>fene</I> keyword sets the 3 coefficients to 0.0, 1.0, 1.0 for both
+force field, as discussed in <a class="reference internal" href="#mayo"><span>(Mayo)</span></a>.</p>
+<p>The <em>fene</em> keyword sets the 3 coefficients to 0.0, 1.0, 1.0 for both
 LJ and Coulombic interactions, which is consistent with a
-coarse-grained polymer model with <A HREF = "bond_fene.html">FENE bonds</A>.  See
-<A HREF = "#Kremer">(Kremer)</A> for a description of FENE bonds.
-</P>
-<P>The <I>lj/coul</I>, <I>lj</I>, and <I>coul</I> keywords allow the 3 coefficients to
-be set explicitly.  The <I>lj/coul</I> keyword sets both the LJ and
-Coulombic coefficients to the same 3 values.  The <I>lj</I> and <I>coul</I>
+coarse-grained polymer model with <a class="reference internal" href="bond_fene.html"><em>FENE bonds</em></a>.  See
+<a class="reference internal" href="#kremer"><span>(Kremer)</span></a> for a description of FENE bonds.</p>
+<p>The <em>lj/coul</em>, <em>lj</em>, and <em>coul</em> keywords allow the 3 coefficients to
+be set explicitly.  The <em>lj/coul</em> keyword sets both the LJ and
+Coulombic coefficients to the same 3 values.  The <em>lj</em> and <em>coul</em>
 keywords only set either the LJ or Coulombic coefficients.  Use both
 of them if you wish to set the LJ coefficients to different values
-than the Coulombic coefficients.
-</P>
-<P>The <I>angle</I> keyword allows the 1-3 weighting factor to be ignored for
+than the Coulombic coefficients.</p>
+<p>The <em>angle</em> keyword allows the 1-3 weighting factor to be ignored for
 individual atom pairs if they are not listed as the first and last
 atoms in any angle defined in the simulation or as 1,3 or 2,4 atoms in
 any dihedral defined in the simulation.  For example, imagine the 1-3
@@ -160,12 +272,11 @@ as an angle, but does not define 2-3-4 as an angle or 1-2-3-4 as a
 dihedral, then the pairwise interaction between atoms 1 and 3 will
 always be weighted by 0.5, but different force fields use different
 rules for weighting the pairwise interaction between atoms 2 and 4.
-If the <I>angle</I> keyword is specified as <I>yes</I>, then the pairwise
+If the <em>angle</em> keyword is specified as <em>yes</em>, then the pairwise
 interaction between atoms 2 and 4 will be unaffected (full weighting
-of 1.0).  If the <I>angle</I> keyword is specified as <I>no</I> which is the
-default, then the 2,4 interaction will also be weighted by 0.5.
-</P>
-<P>The <I>dihedral</I> keyword allows the 1-4 weighting factor to be ignored
+of 1.0).  If the <em>angle</em> keyword is specified as <em>no</em> which is the
+default, then the 2,4 interaction will also be weighted by 0.5.</p>
+<p>The <em>dihedral</em> keyword allows the 1-4 weighting factor to be ignored
 for individual atom pairs if they are not listed as the first and last
 atoms in any dihedral defined in the simulation.  For example, imagine
 the 1-4 weighting factor is set to 0.5 and you have a linear molecule
@@ -174,103 +285,148 @@ defines 1-2-3-4 as a dihedral, but does not define 2-3-4-5 as a
 dihedral, then the pairwise interaction between atoms 1 and 4 will
 always be weighted by 0.5, but different force fields use different
 rules for weighting the pairwise interaction between atoms 2 and 5.
-If the <I>dihedral</I> keyword is specified as <I>yes</I>, then the pairwise
+If the <em>dihedral</em> keyword is specified as <em>yes</em>, then the pairwise
 interaction between atoms 2 and 5 will be unaffected (full weighting
-of 1.0).  If the <I>dihedral</I> keyword is specified as <I>no</I> which is the
-default, then the 2,5 interaction will also be weighted by 0.5.
-</P>
-<P>The <I>extra</I> keyword can be used when additional bonds will be created
-during a simulation run, e.g. by the <A HREF = "fix_bond_create.html">fix
-bond/create</A> command.  It can also be used if
-molecules will be added to the system, e.g. via the <A HREF = "fix_deposit.html">fix
-deposit</A>, or <A HREF = "fix_pour.html">fix pour</A> commands, which
+of 1.0).  If the <em>dihedral</em> keyword is specified as <em>no</em> which is the
+default, then the 2,5 interaction will also be weighted by 0.5.</p>
+<p>The <em>extra</em> keyword can be used when additional bonds will be created
+during a simulation run, e.g. by the <a class="reference internal" href="fix_bond_create.html"><em>fix bond/create</em></a> command.  It can also be used if
+molecules will be added to the system, e.g. via the <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a>, or <a class="reference internal" href="fix_pour.html"><em>fix pour</em></a> commands, which
 will have atoms with more special neighbors than any atom in the
-current system has.  
-</P>
-<HR>
-
-<P>IMPORTANT NOTE: LAMMPS stores and maintains a data structure with a
+current system has.</p>
+<hr class="docutils" />
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">LAMMPS stores and maintains a data structure with a
 list of the 1st, 2nd, and 3rd neighbors of each atom (within the bond
 topology of the system).  If new bonds are created (or molecules added
 containing atoms with more special neighbors), the size of this list
 needs to grow.  Note that adding a single bond always adds a new 1st
-neighbor but may also induce *many* new 2nd and 3rd neighbors,
-depending on the molecular topology of your system.  Using the <I>extra</I>
+neighbor but may also induce <em>many</em> new 2nd and 3rd neighbors,
+depending on the molecular topology of your system.  Using the <em>extra</em>
 keyword leaves empty space in the list for this N additional 1st, 2nd,
 or 3rd neighbors to be added.  If you do not do this, you may get an
-error when bonds (or molecules) are added.
-</P>
-<HR>
-
-<P>IMPORTANT NOTE: If you reuse this command in an input script, you
+error when bonds (or molecules) are added.</p>
+</div>
+<hr class="docutils" />
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If you reuse this command in an input script, you
 should set all the options you need each time.  This command cannot be
 used a 2nd time incrementally, e.g. to add some extra storage
-locations via the <I>extra</I> keyword.  E.g. these two commands:
-</P>
-<P>special_bonds lj 0.0 1.0 1.0
-special_bonds coul 0.0 0.0 1.0
-</P>
-<P>are not the same as 
-</P>
-<P>special_bonds lj 0.0 1.0 1.0 coul 0.0 0.0 1.0
-</P>
-<P>In the first case you end up with (after the 2nd command):
-</P>
-<P>LJ: 0.0 0.0 0.0
-Coul: coul 0.0 0.0 1.0
-</P>
-<P>because the LJ settings are reset to their default values
-each time the command is issued.
-</P>
-<P>Likewise
-</P>
-<PRE>special_bonds amber
-special_bonds extra 2 
-</PRE>
-<P>is not the same as this single command:
-</P>
-<PRE>special_bonds amber extra 2 
-</PRE>
-<P>since in the former case, the 2nd command will reset all the LJ and
-Coulombic weights to 0.0 (the default).
-</P>
-<P>One exception to this rule is the <I>extra</I> option itself.  It is not
+locations via the <em>extra</em> keyword.  E.g. these two commands:</p>
+</div>
+<p>special_bonds lj 0.0 1.0 1.0
+special_bonds coul 0.0 0.0 1.0</p>
+<p>are not the same as</p>
+<p>special_bonds lj 0.0 1.0 1.0 coul 0.0 0.0 1.0</p>
+<p>In the first case you end up with (after the 2nd command):</p>
+<p>LJ: 0.0 0.0 0.0
+Coul: coul 0.0 0.0 1.0</p>
+<p>because the LJ settings are reset to their default values
+each time the command is issued.</p>
+<p>Likewise</p>
+<div class="highlight-python"><div class="highlight"><pre>special_bonds amber
+special_bonds extra 2
+</pre></div>
+</div>
+<p>is not the same as this single command:</p>
+<div class="highlight-python"><div class="highlight"><pre>special_bonds amber extra 2
+</pre></div>
+</div>
+<p>since in the former case, the 2nd command will reset all the LJ and
+Coulombic weights to 0.0 (the default).</p>
+<p>One exception to this rule is the <em>extra</em> option itself.  It is not
 reset to its default value of 0 each time the special_bonds command is
 invoked.  This is because it can also be set by the
-<A HREF = "read_data.html">read_data</A> and <A HREF = "create_box.html">create_box</A> commands,
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> and <a class="reference internal" href="create_box.html"><em>create_box</em></a> commands,
 so this command will not override those settings unless you explicitly
-use <I>extra</I> as an option.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "delete_bonds.html">delete_bonds</A>, <A HREF = "fix_bond_create.html">fix bond/create</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>All 3 Lennard-Jones and 3 Coulombic weighting coefficients = 0.0,
-angle = no, dihedral = no, and extra = 0.
-</P>
-<HR>
+use <em>extra</em> as an option.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a>, <a class="reference internal" href="fix_bond_create.html"><em>fix bond/create</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>All 3 Lennard-Jones and 3 Coulombic weighting coefficients = 0.0,
+angle = no, dihedral = no, and extra = 0.</p>
+<hr class="docutils" />
+<p id="cornell"><strong>(Cornell)</strong> Cornell, Cieplak, Bayly, Gould, Merz, Ferguson,
+Spellmeyer, Fox, Caldwell, Kollman, JACS 117, 5179-5197 (1995).</p>
+<p id="kremer"><strong>(Kremer)</strong> Kremer, Grest, J Chem Phys, 92, 5057 (1990).</p>
+<p id="mackerell"><strong>(MacKerell)</strong> MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field,
+Fischer, Gao, Guo, Ha, et al, J Phys Chem, 102, 3586 (1998).</p>
+<p id="mayo"><strong>(Mayo)</strong> Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909
+(1990).</p>
+</div>
+</div>
 
-<A NAME = "Cornell"></A>
 
-<P><B>(Cornell)</B> Cornell, Cieplak, Bayly, Gould, Merz, Ferguson,
-Spellmeyer, Fox, Caldwell, Kollman, JACS 117, 5179-5197 (1995).
-</P>
-<A NAME = "Kremer"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Kremer)</B> Kremer, Grest, J Chem Phys, 92, 5057 (1990).
-</P>
-<A NAME = "MacKerell"></A>
+  <hr/>
 
-<P><B>(MacKerell)</B> MacKerell, Bashford, Bellott, Dunbrack, Evanseck, Field,
-Fischer, Gao, Guo, Ha, et al, J Phys Chem, 102, 3586 (1998).
-</P>
-<A NAME = "Mayo"></A>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
 
-<P><B>(Mayo)</B> Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909
-(1990).
-</P>
-</HTML>
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
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diff --git a/doc/suffix.html b/doc/suffix.html
index c1aae192de..cca1d948b1 100644
--- a/doc/suffix.html
+++ b/doc/suffix.html
@@ -1,105 +1,279 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
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+  
+  <title>suffix command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
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+      <div class="wy-side-nav-search">
+        
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+        
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+        
+        </a>
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+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
+    <input type="hidden" name="check_keywords" value="yes" />
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+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>suffix command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>suffix style 
-</PRE>
-<UL><LI>style = <I>off</I> or <I>on</I> or <I>cuda</I> or <I>gpu</I> or <I>intel</I> or <I>kk</I> or <I>omp</I> or <I>opt</I> 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>suffix off
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>suffix command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="suffix-command">
+<span id="index-0"></span><h1>suffix command<a class="headerlink" href="#suffix-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>suffix style
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>off</em> or <em>on</em> or <em>cuda</em> or <em>gpu</em> or <em>intel</em> or <em>kk</em> or <em>omp</em> or <em>opt</em></li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>suffix off
 suffix on
 suffix gpu
 suffix intel
-suffix kk 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This command allows you to use variants of various styles if they
-exist.  In that respect it operates the same as the <A HREF = "Section_start.html#start_7">-suffix
-command-line switch</A>.  It also has options
-to turn off or back on any suffix setting made via the command line.
-</P>
-<P>The specified style can be <I>cuda</I>, <I>gpu</I>, <I>intel</I>, <I>kk</I>, <I>omp</I>, or
-<I>opt</I>.  These refer to optional packages that LAMMPS can be built
-with, as described in <A HREF = "Section_start.html#start_3">this section of the
-manual</A>.  The "cuda" style corresponds to
-the USER-CUDA package, the "gpu" style to the GPU package, the "intel"
-style to the USER-INTEL package, the "kk" style to the KOKKOS package,
-the "omp" style to the USER-OMP package, and the "opt" style to the
-OPT package,
-</P>
-<P>These are the variants these packages provide:
-</P>
-<UL><LI>USER-CUDA = a collection of atom, pair, fix, compute, and intergrate
-styles, optimized to run on one or more NVIDIA GPUs 
-
-<LI>GPU = a handful of pair styles and the PPPM kspace_style, optimized to
-run on one or more GPUs or multicore CPU/GPU nodes 
-
-<LI>USER-INTEL = a collection of pair styles and neighbor routines
+suffix kk
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command allows you to use variants of various styles if they
+exist.  In that respect it operates the same as the <a class="reference internal" href="Section_start.html#start-7"><span>-suffix command-line switch</span></a>.  It also has options
+to turn off or back on any suffix setting made via the command line.</p>
+<p>The specified style can be <em>cuda</em>, <em>gpu</em>, <em>intel</em>, <em>kk</em>, <em>omp</em>, or
+<em>opt</em>.  These refer to optional packages that LAMMPS can be built
+with, as described in <a class="reference internal" href="Section_start.html#start-3"><span>this section of the manual</span></a>.  The &#8220;cuda&#8221; style corresponds to
+the USER-CUDA package, the &#8220;gpu&#8221; style to the GPU package, the &#8220;intel&#8221;
+style to the USER-INTEL package, the &#8220;kk&#8221; style to the KOKKOS package,
+the &#8220;omp&#8221; style to the USER-OMP package, and the &#8220;opt&#8221; style to the
+OPT package,</p>
+<p>These are the variants these packages provide:</p>
+<ul class="simple">
+<li>USER-CUDA = a collection of atom, pair, fix, compute, and intergrate
+styles, optimized to run on one or more NVIDIA GPUs</li>
+<li>GPU = a handful of pair styles and the PPPM kspace_style, optimized to
+run on one or more GPUs or multicore CPU/GPU nodes</li>
+<li>USER-INTEL = a collection of pair styles and neighbor routines
 optimized to run in single, mixed, or double precision on CPUs and
-Intel(R) Xeon Phi(TM) coprocessors. 
-
-<LI>KOKKOS = a collection of atom, pair, and fix styles optimized to run
+Intel(R) Xeon Phi(TM) coprocessors.</li>
+<li>KOKKOS = a collection of atom, pair, and fix styles optimized to run
 using the Kokkos library on various kinds of hardware, including GPUs
-via Cuda and many-core chips via OpenMP or threading. 
-
-<LI>USER-OMP = a collection of pair, bond, angle, dihedral, improper,
+via Cuda and many-core chips via OpenMP or threading.</li>
+<li>USER-OMP = a collection of pair, bond, angle, dihedral, improper,
 kspace, compute, and fix styles with support for OpenMP
-multi-threading 
-
-<LI>OPT = a handful of pair styles, cache-optimized for faster CPU
-performance 
-</UL>
-<P>As an example, all of the packages provide a <A HREF = "pair_lj.html">pair_style
-lj/cut</A> variant, with style names lj/cut/opt, lj/cut/omp,
+multi-threading</li>
+<li>OPT = a handful of pair styles, cache-optimized for faster CPU
+performance</li>
+</ul>
+<p>As an example, all of the packages provide a <a class="reference internal" href="pair_lj.html"><em>pair_style lj/cut</em></a> variant, with style names lj/cut/opt, lj/cut/omp,
 lj/cut/gpu, lj/cut/intel, lj/cut/cuda, or lj/cut/kk.  A variant styles
 can be specified explicitly in your input script, e.g. pair_style
 lj/cut/gpu. If the suffix command is used with the appropriate style,
 you do not need to modify your input script.  The specified suffix
 (opt,omp,gpu,intel,cuda,kk) is automatically appended whenever your
-input script command creates a new <A HREF = "atom_style.html">atom</A>,
-<A HREF = "pair_style.html">pair</A>, <A HREF = "bond_style.html">bond</A>,
-<A HREF = "angle_style.html">angle</A>, <A HREF = "dihedral_style.html">dihedral</A>,
-<A HREF = "improper_style.html">improper</A>, <A HREF = "kspace_style.html">kspace</A>,
-<A HREF = "fix.html">fix</A>, <A HREF = "compute.html">compute</A>, or <A HREF = "run_style.html">run</A> style.
+input script command creates a new <a class="reference internal" href="atom_style.html"><em>atom</em></a>,
+<a class="reference internal" href="pair_style.html"><em>pair</em></a>, <a class="reference internal" href="bond_style.html"><em>bond</em></a>,
+<a class="reference internal" href="angle_style.html"><em>angle</em></a>, <a class="reference internal" href="dihedral_style.html"><em>dihedral</em></a>,
+<a class="reference internal" href="improper_style.html"><em>improper</em></a>, <a class="reference internal" href="kspace_style.html"><em>kspace</em></a>,
+<a class="reference internal" href="fix.html"><em>fix</em></a>, <a class="reference internal" href="compute.html"><em>compute</em></a>, or <a class="reference internal" href="run_style.html"><em>run</em></a> style.
 If the variant version does not exist, the standard version is
-created.
-</P>
-<P>When using the intel suffix, LAMMPS will first attempt to use a style
+created.</p>
+<p>When using the intel suffix, LAMMPS will first attempt to use a style
 with the intel suffix.  If the USER-OMP package is installed, the the
 omp suffix will be tried as a second choice, if a requested style is
-not available in the USER-INTEL package.
-</P>
-<P>If the specified style is <I>off</I>, then any previously specified suffix
+not available in the USER-INTEL package.</p>
+<p>If the specified style is <em>off</em>, then any previously specified suffix
 is temporarily disabled, whether it was specified by a command-line
-switch or a previous suffix command.  If the specified style is <I>on</I>,
+switch or a previous suffix command.  If the specified style is <em>on</em>,
 a disabled suffix is turned back on.  The use of these 2 commands lets
 your input script use a standard LAMMPS style (i.e. a non-accelerated
 variant), which can be useful for testing or benchmarking purposes.
 Of course this is also possible by not using any suffix commands, and
 explictly appending or not appending the suffix to the relevant
-commands in your input script.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "Section_start.html#start_7">Command-line switch -suffix</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+commands in your input script.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="Section_start.html#start-7"><span>Command-line switch -suffix</span></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
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\ No newline at end of file
diff --git a/doc/tad.html b/doc/tad.html
index b3e0982342..aa0bff9b8e 100644
--- a/doc/tad.html
+++ b/doc/tad.html
@@ -1,77 +1,186 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>tad command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>tad N t_event T_lo T_hi delta tmax compute-ID keyword value ... 
-</PRE>
-<UL><LI>N = # of timesteps to run (not including dephasing/quenching) 
-
-<LI>t_event = timestep interval between event checks 
-
-<LI>T_lo = temperature at which event times are desired 
-
-<LI>T_hi = temperature at which MD simulation is performed 
-
-<LI>delta = desired confidence level for stopping criterion 
-
-<LI>tmax = reciprocal of lowest expected preexponential factor (time units) 
-
-<LI>compute-ID = ID of the compute used for event detection 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>min</I> or <I>neb</I> or <I>min_style</I> or <I>neb_style</I> or <I>neb_log</I> 
-
-<PRE>  <I>min</I> values = etol ftol maxiter maxeval
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>tad command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="tad-command">
+<span id="index-0"></span><h1>tad command<a class="headerlink" href="#tad-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>tad N t_event T_lo T_hi delta tmax compute-ID keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>N = # of timesteps to run (not including dephasing/quenching)</li>
+<li>t_event = timestep interval between event checks</li>
+<li>T_lo = temperature at which event times are desired</li>
+<li>T_hi = temperature at which MD simulation is performed</li>
+<li>delta = desired confidence level for stopping criterion</li>
+<li>tmax = reciprocal of lowest expected preexponential factor (time units)</li>
+<li>compute-ID = ID of the compute used for event detection</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>min</em> or <em>neb</em> or <em>min_style</em> or <em>neb_style</em> or <em>neb_log</em></li>
+</ul>
+<pre class="literal-block">
+<em>min</em> values = etol ftol maxiter maxeval
     etol = stopping tolerance for energy (energy units)
     ftol = stopping tolerance for force (force units)
     maxiter = max iterations of minimize
     maxeval = max number of force/energy evaluations
-  <I>neb</I> values = ftol N1 N2 Nevery
+  <em>neb</em> values = ftol N1 N2 Nevery
     etol = stopping tolerance for energy (energy units)
     ftol = stopping tolerance for force (force units)
-    N1 = max # of iterations (timesteps) to run initial NEB 
+    N1 = max # of iterations (timesteps) to run initial NEB
     N2 = max # of iterations (timesteps) to run barrier-climbing NEB
     Nevery = print NEB statistics every this many timesteps
-  <I>neb_style</I> value = <I>quickmin</I> or <I>fire</I>
-  <I>neb_step</I> value = dtneb
+  <em>neb_style</em> value = <em>quickmin</em> or <em>fire</em>
+  <em>neb_step</em> value = dtneb
     dtneb = timestep for NEB damped dynamics minimization
-  <I>neb_log</I> value = file where NEB statistics are printed 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>tad 2000 50 1800 2300 0.01 0.01 event
-tad 2000 50 1800 2300 0.01 0.01 event &
-    min 1e-05 1e-05 100 100 &
-    neb 0.0 0.01 200 200 20 &
-    min_style cg &
-    neb_style fire &
-    neb_log log.neb 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Run a temperature accelerated dynamics (TAD) simulation. This method
+  <em>neb_log</em> value = file where NEB statistics are printed
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>tad 2000 50 1800 2300 0.01 0.01 event
+tad 2000 50 1800 2300 0.01 0.01 event &amp;
+    min 1e-05 1e-05 100 100 &amp;
+    neb 0.0 0.01 200 200 20 &amp;
+    min_style cg &amp;
+    neb_style fire &amp;
+    neb_log log.neb
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Run a temperature accelerated dynamics (TAD) simulation. This method
 requires two or more partitions to perform NEB transition state
-searches.
-</P>
-<P>TAD is described in <A HREF = "#Voter">this paper</A> by Art Voter.  It is a method
+searches.</p>
+<p>TAD is described in <a class="reference internal" href="#voter"><span>this paper</span></a> by Art Voter.  It is a method
 that uses accelerated dynamics at an elevated temperature to generate
 results at a specified lower temperature.  A good overview of
-accelerated dynamics methods for such systems is given in <A HREF = "#Voter2">this review
-paper</A> from the same group. In general, these methods assume
+accelerated dynamics methods for such systems is given in <a class="reference internal" href="#voter2"><span>this review paper</span></a> from the same group. In general, these methods assume
 that the long-time dynamics is dominated by infrequent events i.e. the
 system is is confined to low energy basins for long periods,
 punctuated by brief, randomly-occurring transitions to adjacent
@@ -90,28 +199,24 @@ reflected backwards into the current basin.  This is repeated until
 the stopping criterion is satisfied, at which point the event with the
 earliest low-temperature occurrence time is selected.  The stopping
 criterion is that the confidence measure be greater than
-1-<I>delta</I>. The confidence measure is the probability that no earlier
+1-<em>delta</em>. The confidence measure is the probability that no earlier
 low-temperature event will occur at some later time in the
 high-temperature simulation.  hTST provides an lower bound for this
 probability, based on the user-specified minimum pre-exponential
-factor (reciprocal of <I>tmax</I>).
-</P>
-<P>In order to estimate the energy barrier for each event, the TAD method
-invokes the <A HREF = "neb.html">NEB</A> method. Each NEB replica runs on a
+factor (reciprocal of <em>tmax</em>).</p>
+<p>In order to estimate the energy barrier for each event, the TAD method
+invokes the <a class="reference internal" href="neb.html"><em>NEB</em></a> method. Each NEB replica runs on a
 partition of processors. The current NEB implementation in LAMMPS
 restricts you to having exactly one processor per replica. For more
-information, see the documentation for the <A HREF = "neb.html">neb</A> command.  In
+information, see the documentation for the <a class="reference internal" href="neb.html"><em>neb</em></a> command.  In
 the current LAMMPS implementation of TAD, all the non-NEB TAD
 operations are performed on the first partition, while the other
-partitions remain idle. See <A HREF = "Section_howto.html#howto_5">Section_howto
-5</A> of the manual for further discussion of
-multi-replica simulations.
-</P>
-<P>A TAD run has several stages, which are repeated each time an event is
-performed.  The logic for a TAD run is as follows:
-</P>
-<PRE>while (time remains):
-  while (time < tstop):
+partitions remain idle. See <a class="reference internal" href="Section_howto.html#howto-5"><span>Section_howto 5</span></a> of the manual for further discussion of
+multi-replica simulations.</p>
+<p>A TAD run has several stages, which are repeated each time an event is
+performed.  The logic for a TAD run is as follows:</p>
+<div class="highlight-python"><div class="highlight"><pre>while (time remains):
+  while (time &lt; tstop):
     until (event occurs):
       run dynamics for t_event steps
       quench
@@ -120,129 +225,111 @@ performed.  The logic for a TAD run is as follows:
     update earliest event
     update tstop
     reflect back into current basin
-  execute earliest event 
-</PRE>
-<P>Before this outer loop begins, the initial potential energy basin is
+  execute earliest event
+</pre></div>
+</div>
+<p>Before this outer loop begins, the initial potential energy basin is
 identified by quenching (an energy minimization, see below) the
-initial state and storing the resulting coordinates for reference.
-</P>
-<P>Inside the inner loop, dynamics is run continuously according to
+initial state and storing the resulting coordinates for reference.</p>
+<p>Inside the inner loop, dynamics is run continuously according to
 whatever integrator has been specified by the user, stopping every
-<I>t_event</I> steps to check if a transition event has occurred.  This
+<em>t_event</em> steps to check if a transition event has occurred.  This
 check is performed by quenching the system and comparing the resulting
-atom coordinates to the coordinates from the previous basin.
-</P>
-<P>A quench is an energy minimization and is performed by whichever
-algorithm has been defined by the <A HREF = "min_style.html">min_style</A> command;
+atom coordinates to the coordinates from the previous basin.</p>
+<p>A quench is an energy minimization and is performed by whichever
+algorithm has been defined by the <a class="reference internal" href="min_style.html"><em>min_style</em></a> command;
 its default is the CG minimizer.  The tolerances and limits for each
-quench can be set by the <I>min</I> keyword.  Note that typically, you do
+quench can be set by the <em>min</em> keyword.  Note that typically, you do
 not need to perform a highly-converged minimization to detect a
-transition event.
-</P>
-<P>The event check is performed by a compute with the specified
-<I>compute-ID</I>.  Currently there is only one compute that works with the
-TAD commmand, which is the <A HREF = "compute_event_displace.html">compute
-event/displace</A> command.  Other
-event-checking computes may be added.  <A HREF = "compute_event_displace.html">Compute
-event/displace</A> checks whether any atom in
+transition event.</p>
+<p>The event check is performed by a compute with the specified
+<em>compute-ID</em>.  Currently there is only one compute that works with the
+TAD commmand, which is the <a class="reference internal" href="compute_event_displace.html"><em>compute event/displace</em></a> command.  Other
+event-checking computes may be added.  <a class="reference internal" href="compute_event_displace.html"><em>Compute event/displace</em></a> checks whether any atom in
 the compute group has moved further than a specified threshold
-distance.  If so, an "event" has occurred.
-</P>
-<P>The NEB calculation is similar to that invoked by the <A HREF = "neb.html">neb</A>
+distance.  If so, an &#8220;event&#8221; has occurred.</p>
+<p>The NEB calculation is similar to that invoked by the <a class="reference internal" href="neb.html"><em>neb</em></a>
 command, except that the final state is generated internally, instead
 of being read in from a file.  The style of minimization performed by
-NEB is determined by the <I>neb_style</I> keyword and must be a damped
+NEB is determined by the <em>neb_style</em> keyword and must be a damped
 dynamics minimizer.  The tolerances and limits for each NEB
-calculation can be set by the <I>neb</I> keyword.  As discussed on the
-<A HREF = "neb.html">neb</A>, it is often advantageous to use a larger timestep for
+calculation can be set by the <em>neb</em> keyword.  As discussed on the
+<a class="reference internal" href="neb.html"><em>neb</em></a>, it is often advantageous to use a larger timestep for
 NEB than for normal dyanmics.  Since the size of the timestep set by
-the <A HREF = "timestep.html">timestep</A> command is used by TAD for performing
-dynamics, there is a <I>neb_step</I> keyword which can be used to set a
-larger timestep for each NEB calculation if desired.
-</P>
-<HR>
-
-<P>A key aspect of the TAD method is setting the stopping criterion
+the <a class="reference internal" href="timestep.html"><em>timestep</em></a> command is used by TAD for performing
+dynamics, there is a <em>neb_step</em> keyword which can be used to set a
+larger timestep for each NEB calculation if desired.</p>
+<hr class="docutils" />
+<p>A key aspect of the TAD method is setting the stopping criterion
 appropriately.  If this criterion is too conservative, then many
 events must be generated before one is finally executed.  Conversely,
 if this criterion is too aggressive, high-entropy high-barrier events
 will be over-sampled, while low-entropy low-barrier events will be
 under-sampled. If the lowest pre-exponential factor is known fairly
-accurately, then it can be used to estimate <I>tmax</I>, and the value of
-<I>delta</I> can be set to the desired confidence level e.g. <I>delta</I> = 0.05
+accurately, then it can be used to estimate <em>tmax</em>, and the value of
+<em>delta</em> can be set to the desired confidence level e.g. <em>delta</em> = 0.05
 corresponds to 95% confidence. However, for systems where the dynamics
 are not well characterized (the most common case), it will be
-necessary to experiment with the values of <I>delta</I> and <I>tmax</I> to get a
-good trade-off between accuracy and performance.
-</P>
-<P>A second key aspect is the choice of <I>t_hi</I>. A larger value greatly
+necessary to experiment with the values of <em>delta</em> and <em>tmax</em> to get a
+good trade-off between accuracy and performance.</p>
+<p>A second key aspect is the choice of <em>t_hi</em>. A larger value greatly
 increases the rate at which new events are generated.  However, too
 large a value introduces errors due to anharmonicity (not accounted
 for within hTST). Once again, for any given system, experimentation is
-necessary to determine the best value of <I>t_hi</I>.
-</P>
-<HR>
-
-<P>Five kinds of output can be generated during a TAD run: event
+necessary to determine the best value of <em>t_hi</em>.</p>
+<hr class="docutils" />
+<p>Five kinds of output can be generated during a TAD run: event
 statistics, NEB statistics, thermodynamic output by each replica, dump
-files, and restart files.
-</P>
-<P>Event statistics are printed to the screen and master log.lammps file
+files, and restart files.</p>
+<p>Event statistics are printed to the screen and master log.lammps file
 each time an event is executed. The quantities are the timestep, CPU
-time, global event number <I>N</I>, local event number <I>M</I>, event status,
-energy barrier, time margin, <I>t_lo</I> and <I>delt_lo</I>.  The timestep is
+time, global event number <em>N</em>, local event number <em>M</em>, event status,
+energy barrier, time margin, <em>t_lo</em> and <em>delt_lo</em>.  The timestep is
 the usual LAMMPS timestep, which corresponds to the high-temperature
 time at which the event was detected, in units of timestep.  The CPU
 time is the total processor time since the start of the TAD run.  The
-global event number <I>N</I> is a counter that increments with each
-executed event. The local event number <I>M</I> is a counter that resets to
-zero upon entering each new basin.  The event status is <I>E</I> when an
-event is executed, and is <I>D</I> for an event that is detected, while
-<I>DF</I> is for a detected event that is also the earliest (first) event
-at the low temperature.
-</P>
-<P>The time margin is the ratio of the high temperature time in the
+global event number <em>N</em> is a counter that increments with each
+executed event. The local event number <em>M</em> is a counter that resets to
+zero upon entering each new basin.  The event status is <em>E</em> when an
+event is executed, and is <em>D</em> for an event that is detected, while
+<em>DF</em> is for a detected event that is also the earliest (first) event
+at the low temperature.</p>
+<p>The time margin is the ratio of the high temperature time in the
 current basin to the stopping time. This last number can be used to
-judge whether the stopping time is too short or too long (see above).
-</P>
-<P><I>t_lo</I> is the low-temperature event time when the current basin was
-entered, in units of timestep.  del<I>t_lo</I> is the time of each detected
-event, measured relative to <I>t_lo</I>.  <I>delt_lo</I> is equal to the
+judge whether the stopping time is too short or too long (see above).</p>
+<p><em>t_lo</em> is the low-temperature event time when the current basin was
+entered, in units of timestep.  del*t_lo* is the time of each detected
+event, measured relative to <em>t_lo</em>.  <em>delt_lo</em> is equal to the
 high-temperature time since entering the current basin, scaled by an
 exponential factor that depends on the hi/lo temperature ratio and the
-energy barrier for that event.
-</P>
-<P>On lines for executed events, with status <I>E</I>, the global event number 
-is incremented by one, 
-the local event number and time margin are reset to zero, 
-while the global event number, energy barrier, and 
-<I>delt_lo</I> match the last event with status <I>DF</I> 
-in the immediately preceding block of detected events.  
-The low-temperature event time <I>t_lo</I> is incremented by <I>delt_lo</I>.
-</P>
-<P>NEB statistics are written to the file specified by the <I>neb_log</I>
-keyword. If the keyword value is "none", then no NEB statistics are
-printed out. The statistics are written every <I>Nevery</I> timesteps.  See
-the <A HREF = "neb.html">neb</A> command for a full description of the NEB
+energy barrier for that event.</p>
+<p>On lines for executed events, with status <em>E</em>, the global event number
+is incremented by one,
+the local event number and time margin are reset to zero,
+while the global event number, energy barrier, and
+<em>delt_lo</em> match the last event with status <em>DF</em>
+in the immediately preceding block of detected events.
+The low-temperature event time <em>t_lo</em> is incremented by <em>delt_lo</em>.</p>
+<p>NEB statistics are written to the file specified by the <em>neb_log</em>
+keyword. If the keyword value is &#8220;none&#8221;, then no NEB statistics are
+printed out. The statistics are written every <em>Nevery</em> timesteps.  See
+the <a class="reference internal" href="neb.html"><em>neb</em></a> command for a full description of the NEB
 statistics. When invoked from TAD, NEB statistics are never printed to
-the screen.
-</P>
-<P>Because the NEB calculation must run on multiple partitions, LAMMPS
+the screen.</p>
+<p>Because the NEB calculation must run on multiple partitions, LAMMPS
 produces additional screen and log files for each partition,
 e.g. log.lammps.0, log.lammps.1, etc. For the TAD command, these
 contain the thermodynamic output of each NEB replica. In addition, the
 log file for the first partition, log.lammps.0, will contain
 thermodynamic output from short runs and minimizations corresponding
 to the dynamics and quench operations, as well as a line for each new
-detected event, as described above.
-</P>
-<P>After the TAD command completes, timing statistics for the TAD run are
-printed in each replica's log file, giving a breakdown of how much CPU
-time was spent in each stage (NEB, dynamics, quenching, etc).
-</P>
-<P>Any <A HREF = "dump.html">dump files</A> defined in the input script will be written
+detected event, as described above.</p>
+<p>After the TAD command completes, timing statistics for the TAD run are
+printed in each replica&#8217;s log file, giving a breakdown of how much CPU
+time was spent in each stage (NEB, dynamics, quenching, etc).</p>
+<p>Any <a class="reference internal" href="dump.html"><em>dump files</em></a> defined in the input script will be written
 to during a TAD run at timesteps when an event is executed.  This
-means the the requested dump frequency in the <A HREF = "dump.html">dump</A> command
+means the the requested dump frequency in the <a class="reference internal" href="dump.html"><em>dump</em></a> command
 is ignored.  There will be one dump file (per dump command) created
 for all partitions.  The atom coordinates of the dump snapshot are
 those of the minimum energy configuration resulting from quenching
@@ -250,24 +337,22 @@ following the executed event.  The timesteps written into the dump
 files correspond to the timestep at which the event occurred and NOT
 the clock.  A dump snapshot corresponding to the initial minimum state
 used for event detection is written to the dump file at the beginning
-of each TAD run.
-</P>
-<P>If the <A HREF = "restart.html">restart</A> command is used, a single restart file
+of each TAD run.</p>
+<p>If the <a class="reference internal" href="restart.html"><em>restart</em></a> command is used, a single restart file
 for all the partitions is generated, which allows a TAD run to be
 continued by a new input script in the usual manner.  The restart file
 is generated after an event is executed. The restart file contains a
 snapshot of the system in the new quenched state, including the event
 number and the low-temperature time.  The restart frequency specified
-in the <A HREF = "restart.html">restart</A> command is interpreted differently when
+in the <a class="reference internal" href="restart.html"><em>restart</em></a> command is interpreted differently when
 performing a TAD run.  It does not mean the timestep interval between
 restart files.  Instead it means an event interval for executed
 events.  Thus a frequency of 1 means write a restart file every time
 an event is executed.  A frequency of 10 means write a restart file
 every 10th executed event.  When an input script reads a restart file
 from a previous TAD run, the new script can be run on a different
-number of replicas or processors.
-</P>
-<P>Note that within a single state, the dynamics will typically
+number of replicas or processors.</p>
+<p>Note that within a single state, the dynamics will typically
 temporarily continue beyond the event that is ultimately chosen, until
 the stopping criterionis satisfied.  When the event is eventually
 executed, the timestep counter is reset to the value when the event
@@ -276,52 +361,103 @@ timestep counter is reset to the value at the start of the
 minimization. This means that the timesteps listed in the replica log
 files do not always increase monotonically. However, the timestep
 values printed to the master log file, dump files, and restart files
-are always monotonically increasing.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>This command can only be used if LAMMPS was built with the REPLICA
-package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
-for more info on packages.
-</P>
-<P><I>N</I> setting must be integer multiple of <I>t_event</I>.
-</P>
-<P>Runs restarted from restart files written during a TAD run will only
+are always monotonically increasing.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command can only be used if LAMMPS was built with the REPLICA
+package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
+for more info on packages.</p>
+<p><em>N</em> setting must be integer multiple of <em>t_event</em>.</p>
+<p>Runs restarted from restart files written during a TAD run will only
 produce identical results if the user-specified integrator supports
-exact restarts. So <A HREF = "fix_nh.html">fix nvt</A> will produce an exact
-restart, but <A HREF = "fix_langevin.html">fix langevin</A> will not.
-</P>
-<P>This command cannot be used when any fixes are defined that keep track
+exact restarts. So <a class="reference internal" href="fix_nh.html"><em>fix nvt</em></a> will produce an exact
+restart, but <a class="reference internal" href="fix_langevin.html"><em>fix langevin</em></a> will not.</p>
+<p>This command cannot be used when any fixes are defined that keep track
 of elapsed time to perform time-dependent operations.  Examples
-include the "ave" fixes such as <A HREF = "fix_ave_spatial.html">fix
-ave/spatial</A>.  Also <A HREF = "fix_dt_reset.html">fix
-dt/reset</A> and <A HREF = "fix_deposit.html">fix deposit</A>.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute_event_displace.html">compute event/displace</A>,
-<A HREF = "min_modify.html">min_modify</A>, <A HREF = "min_style.html">min_style</A>,
-<A HREF = "run_style.html">run_style</A>, <A HREF = "minimize.html">minimize</A>,
-<A HREF = "temper.html">temper</A>, <A HREF = "neb.html">neb</A>,
-<A HREF = "prd.html">prd</A>
-</P>
-<P><B>Default:</B> 
-</P>
-<P>The option defaults are <I>min</I> = 0.1 0.1 40 50, <I>neb</I> = 0.01 100 100
-10, <I>neb_style</I> = <I>quickmin</I>, <I>neb_step</I> = the same timestep set by
-the <A HREF = "timestep.html">timestep</A> command, and <I>neb_log</I> = "none".
-</P>
-<HR>
+include the &#8220;ave&#8221; fixes such as <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a>.  Also <a class="reference internal" href="fix_dt_reset.html"><em>fix dt/reset</em></a> and <a class="reference internal" href="fix_deposit.html"><em>fix deposit</em></a>.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute_event_displace.html"><em>compute event/displace</em></a>,
+<a class="reference internal" href="min_modify.html"><em>min_modify</em></a>, <a class="reference internal" href="min_style.html"><em>min_style</em></a>,
+<a class="reference internal" href="run_style.html"><em>run_style</em></a>, <a class="reference internal" href="minimize.html"><em>minimize</em></a>,
+<a class="reference internal" href="temper.html"><em>temper</em></a>, <a class="reference internal" href="neb.html"><em>neb</em></a>,
+<a class="reference internal" href="prd.html"><em>prd</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are <em>min</em> = 0.1 0.1 40 50, <em>neb</em> = 0.01 100 100
+10, <em>neb_style</em> = <em>quickmin</em>, <em>neb_step</em> = the same timestep set by
+the <a class="reference internal" href="timestep.html"><em>timestep</em></a> command, and <em>neb_log</em> = &#8220;none&#8221;.</p>
+<hr class="docutils" />
+<p id="voter"><strong>(Voter)</strong> Sorensen and Voter, J Chem Phys, 112, 9599 (2000)</p>
+<p id="voter2"><strong>(Voter2)</strong> Voter, Montalenti, Germann, Annual Review of Materials
+Research 32, 321 (2002).</p>
+</div>
+</div>
 
-<A NAME = "Voter"></A>
 
-<P><B>(Voter)</B> Sorensen and Voter, J Chem Phys, 112, 9599 (2000) 
-</P>
-<A NAME = "Voter2"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Voter2)</B> Voter, Montalenti, Germann, Annual Review of Materials
-Research 32, 321 (2002).
-</P>
-</HTML>
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\ No newline at end of file
diff --git a/doc/temper.html b/doc/temper.html
index fd5727b883..f4956cc540 100644
--- a/doc/temper.html
+++ b/doc/temper.html
@@ -1,86 +1,198 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
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+  
+  <title>temper command &mdash; LAMMPS 15 May 2015 version documentation</title>
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>temper command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>temper N M temp fix-ID seed1 seed2 index 
-</PRE>
-<UL><LI>N = total # of timesteps to run
-<LI>M = attempt a tempering swap every this many steps
-<LI>temp = initial temperature for this ensemble
-<LI>fix-ID = ID of the fix that will control temperature during the run
-<LI>seed1 = random # seed used to decide on adjacent temperature to partner with
-<LI>seed2 = random # seed for Boltzmann factor in Metropolis swap 
-<LI>index = which temperature (0 to N-1) I am simulating (optional) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>temper 100000 100 $t tempfix 0 58728
-temper 40000 100 $t tempfix 0 32285 $w 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Run a parallel tempering or replica exchange simulation using multiple
-replicas (ensembles) of a system.  Two or more replicas must be used.
-</P>
-<P>Each replica runs on a partition of one or more processors.  Processor
+      
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+      <li class="wy-breadcrumbs-aside">
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+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
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+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="temper-command">
+<span id="index-0"></span><h1>temper command<a class="headerlink" href="#temper-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>temper N M temp fix-ID seed1 seed2 index
+</pre></div>
+</div>
+<ul class="simple">
+<li>N = total # of timesteps to run</li>
+<li>M = attempt a tempering swap every this many steps</li>
+<li>temp = initial temperature for this ensemble</li>
+<li>fix-ID = ID of the fix that will control temperature during the run</li>
+<li>seed1 = random # seed used to decide on adjacent temperature to partner with</li>
+<li>seed2 = random # seed for Boltzmann factor in Metropolis swap</li>
+<li>index = which temperature (0 to N-1) I am simulating (optional)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>temper 100000 100 $t tempfix 0 58728
+temper 40000 100 $t tempfix 0 32285 $w
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Run a parallel tempering or replica exchange simulation using multiple
+replicas (ensembles) of a system.  Two or more replicas must be used.</p>
+<p>Each replica runs on a partition of one or more processors.  Processor
 partitions are defined at run-time using the -partition command-line
-switch; see <A HREF = "Section_start.html#start_7">Section_start 6</A> of the
+switch; see <a class="reference internal" href="Section_start.html#start-7"><span>Section_start 6</span></a> of the
 manual.  Note that if you have MPI installed, you can run a
 multi-replica simulation with more replicas (partitions) than you have
 physical processors, e.g you can run a 10-replica simulation on one or
 two processors.  You will simply not get the performance speed-up you
-would see with one or more physical processors per replica.  See <A HREF = "Section_howto.html#howto_5">this
-section</A> of the manual for further
-discussion.
-</P>
-<P>Each replica's temperature is controlled at a different value by a fix
-with <I>fix-ID</I> that controls temperature.  Possible fix styles are
-<A HREF = "fix_nh.html">nvt</A>, <A HREF = "fix_nh.html">temp/berendsen</A>,
-<A HREF = "fix_langevin.html">langevin</A> and <A HREF = "fix_temp_rescale.html">temp/rescale</A>.
-The desired temperature is specified by <I>temp</I>, which is typically a
+would see with one or more physical processors per replica.  See <a class="reference internal" href="Section_howto.html#howto-5"><span>this section</span></a> of the manual for further
+discussion.</p>
+<p>Each replica&#8217;s temperature is controlled at a different value by a fix
+with <em>fix-ID</em> that controls temperature.  Possible fix styles are
+<a class="reference internal" href="fix_nh.html"><em>nvt</em></a>, <a class="reference internal" href="fix_nh.html"><em>temp/berendsen</em></a>,
+<a class="reference internal" href="fix_langevin.html"><em>langevin</em></a> and <a class="reference internal" href="fix_temp_rescale.html"><em>temp/rescale</em></a>.
+The desired temperature is specified by <em>temp</em>, which is typically a
 variable previously set in the input script, so that each partition is
-assigned a different temperature.  See the <A HREF = "variable.html">variable</A>
-command for more details.  For example:
-</P>
-<PRE>variable t world 300.0 310.0 320.0 330.0
+assigned a different temperature.  See the <a class="reference internal" href="variable.html"><em>variable</em></a>
+command for more details.  For example:</p>
+<div class="highlight-python"><div class="highlight"><pre>variable t world 300.0 310.0 320.0 330.0
 fix myfix all nvt $t $t 100.0
-temper 100000 100 $t myfix 3847 58382 
-</PRE>
-<P>would define 4 temperatures, and assign one of them to the thermostat
-used by each replica, and to the temper command.
-</P>
-<P>As the tempering simulation runs for <I>N</I> timesteps, a temperature swap
-between adjacent ensembles will be attempted every <I>M</I> timesteps.  If
-<I>seed1</I> is 0, then the swap attempts will alternate between odd and
-even pairings.  If <I>seed1</I> is non-zero then it is used as a seed in a
+temper 100000 100 $t myfix 3847 58382
+</pre></div>
+</div>
+<p>would define 4 temperatures, and assign one of them to the thermostat
+used by each replica, and to the temper command.</p>
+<p>As the tempering simulation runs for <em>N</em> timesteps, a temperature swap
+between adjacent ensembles will be attempted every <em>M</em> timesteps.  If
+<em>seed1</em> is 0, then the swap attempts will alternate between odd and
+even pairings.  If <em>seed1</em> is non-zero then it is used as a seed in a
 random number generator to randomly choose an odd or even pairing each
 time.  Each attempted swap of temperatures is either accepted or
 rejected based on a Boltzmann-weighted Metropolis criterion which uses
-<I>seed2</I> in the random number generator.
-</P>
-<P>As a tempering run proceeds, multiple log files and screen output
+<em>seed2</em> in the random number generator.</p>
+<p>As a tempering run proceeds, multiple log files and screen output
 files are created, one per replica.  By default these files are named
 log.lammps.M and screen.M where M is the replica number from 0 to N-1,
-with N = # of replicas.  See the <A HREF = "Section_start.html#start_7">section on command-line
-switches</A> for info on how to change these
-names.
-</P>
-<P>The main screen and log file (log.lammps) will list information about
+with N = # of replicas.  See the <a class="reference internal" href="Section_start.html#start-7"><span>section on command-line switches</span></a> for info on how to change these
+names.</p>
+<p>The main screen and log file (log.lammps) will list information about
 which temperature is assigned to each replica at each thermodynamic
-output timestep.  E.g. for a simulation with 16 replicas:
-</P>
-<PRE>Running on 16 partitions of processors
+output timestep.  E.g. for a simulation with 16 replicas:</p>
+<div class="highlight-python"><div class="highlight"><pre>Running on 16 partitions of processors
 Step T0 T1 T2 T3 T4 T5 T6 T7 T8 T9 T10 T11 T12 T13 T14 T15
 0    0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
 500  1 0 3 2 5 4 6 7 8 9 10 11 12 13 14 15
@@ -88,9 +200,10 @@ Step T0 T1 T2 T3 T4 T5 T6 T7 T8 T9 T10 T11 T12 T13 T14 T15
 1500 2 1 4 0 5 3 6 7 9 8 10 11 12 14 13 15
 2000 2 1 3 0 6 4 5 7 10 8 9 11 12 14 13 15
 2500 2 1 3 0 6 4 5 7 11 8 9 10 12 14 13 15
-... 
-</PRE>
-<P>The column headings T0 to TN-1 mean which temperature is currently
+...
+</pre></div>
+</div>
+<p>The column headings T0 to TN-1 mean which temperature is currently
 assigned to the replica 0 to N-1.  Thus the columns represent replicas
 and the value in each column is its temperature (also numbered 0 to
 N-1).  For example, a 0 in the 4th column (column T3, step 2500) means
@@ -98,40 +211,101 @@ that the 4th replica is assigned temperature 0, i.e. the lowest
 temperature.  You can verify this time sequence of temperature
 assignments for the Nth replica by comparing the Nth column of screen
 output to the thermodynamic data in the corresponding log.lammps.N or
-screen.N files as time proceeds.
-</P>
-<P>The last argument <I>index</I> in the temper command is optional and is
+screen.N files as time proceeds.</p>
+<p>The last argument <em>index</em> in the temper command is optional and is
 used when restarting a tempering run from a set of restart files (one
 for each replica) which had previously swapped to new temperatures.
-The <I>index</I> value (from 0 to N-1, where N is the # of replicas)
+The <em>index</em> value (from 0 to N-1, where N is the # of replicas)
 identifies which temperature the replica was simulating on the
 timestep the restart files were written.  Obviously, this argument
 must be a variable so that each partition has the correct value.  Set
-the variable to the <I>N</I> values listed in the log file for the previous
+the variable to the <em>N</em> values listed in the log file for the previous
 run for the replica temperatures at that timestep.  For example if the
-log file listed the following for a simulation with 5 replicas:
-</P>
-<PRE>500000 2 4 0 1 3 
-</PRE>
-<P>then a setting of
-</P>
-<PRE>variable w world 2 4 0 1 3 
-</PRE>
-<P>would be used to restart the run with a tempering command like the
-example above with $w as the last argument.
-</P>
-<HR>
+log file listed the following for a simulation with 5 replicas:</p>
+<div class="highlight-python"><div class="highlight"><pre>500000 2 4 0 1 3
+</pre></div>
+</div>
+<p>then a setting of</p>
+<div class="highlight-python"><div class="highlight"><pre>variable w world 2 4 0 1 3
+</pre></div>
+</div>
+<p>would be used to restart the run with a tempering command like the
+example above with $w as the last argument.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command can only be used if LAMMPS was built with the REPLICA
+package.  See the <a class="reference internal" href="Section_start.html#start-3"><span>Making LAMMPS</span></a> section
+for more info on packages.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="variable.html"><em>variable</em></a>, <a class="reference internal" href="prd.html"><em>prd</em></a>, <a class="reference internal" href="neb.html"><em>neb</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This command can only be used if LAMMPS was built with the REPLICA
-package.  See the <A HREF = "Section_start.html#start_3">Making LAMMPS</A> section
-for more info on packages.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "variable.html">variable</A>, <A HREF = "prd.html">prd</A>, <A HREF = "neb.html">neb</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+
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\ No newline at end of file
diff --git a/doc/thermo.html b/doc/thermo.html
index aa36e9eb56..7c8531c7d8 100644
--- a/doc/thermo.html
+++ b/doc/thermo.html
@@ -1,64 +1,249 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+        
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>thermo command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>thermo N 
-</PRE>
-<UL><LI>N = output thermodynamics every N timesteps
-<LI>N can be a variable (see below) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>thermo 100 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Compute and print thermodynamic info (e.g. temperature, energy,
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>thermo command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="thermo-command">
+<span id="index-0"></span><h1>thermo command<a class="headerlink" href="#thermo-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>thermo N
+</pre></div>
+</div>
+<ul class="simple">
+<li>N = output thermodynamics every N timesteps</li>
+<li>N can be a variable (see below)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>thermo 100
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Compute and print thermodynamic info (e.g. temperature, energy,
 pressure) on timesteps that are a multiple of N and at the beginning
 and end of a simulation.  A value of 0 will only print thermodynamics
-at the beginning and end.
-</P>
-<P>The content and format of what is printed is controlled by the
-<A HREF = "thermo_style.html">thermo_style</A> and
-<A HREF = "thermo_modify.html">thermo_modify</A> commands.
-</P>
-<P>Instead of a numeric value, N can be specifed as an <A HREF = "variable.html">equal-style
-variable</A>, which should be specified as v_name, where
+at the beginning and end.</p>
+<p>The content and format of what is printed is controlled by the
+<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> and
+<a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a> commands.</p>
+<p>Instead of a numeric value, N can be specifed as an <a class="reference internal" href="variable.html"><em>equal-style variable</em></a>, which should be specified as v_name, where
 name is the variable name.  In this case, the variable is evaluated at
 the beginning of a run to determine the next timestep at which
 thermodynamic info will be written out.  On that timestep, the
 variable will be evaluated again to determine the next timestep, etc.
 Thus the variable should return timestep values.  See the stagger()
-and logfreq() and stride() math functions for <A HREF = "variable.html">equal-style
-variables</A>, as examples of useful functions to use in
+and logfreq() and stride() math functions for <a class="reference internal" href="variable.html"><em>equal-style variables</em></a>, as examples of useful functions to use in
 this context.  Other similar math functions could easily be added as
-options for <A HREF = "variable.html">equal-style variables</A>.
-</P>
-<P>For example, the following commands will output thermodynamic info at
-timesteps 0,10,20,30,100,200,300,1000,2000,etc:
-</P>
-<PRE>variable	s equal logfreq(10,3,10)
-thermo	        v_s 
-</PRE>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "thermo_style.html">thermo_style</A>, <A HREF = "thermo_modify.html">thermo_modify</A>
-</P>
-<P><B>Default:</B>
-</P>
-<PRE>thermo 0 
-</PRE>
-</HTML>
+options for <a class="reference internal" href="variable.html"><em>equal-style variables</em></a>.</p>
+<p>For example, the following commands will output thermodynamic info at
+timesteps 0,10,20,30,100,200,300,1000,2000,etc:</p>
+<div class="highlight-python"><div class="highlight"><pre>variable     s equal logfreq(10,3,10)
+thermo               v_s
+</pre></div>
+</div>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a>, <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>thermo 0
+</pre></div>
+</div>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
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+
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+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
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+        };
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\ No newline at end of file
diff --git a/doc/thermo_modify.html b/doc/thermo_modify.html
index 5d2b90f230..7b287273a5 100644
--- a/doc/thermo_modify.html
+++ b/doc/thermo_modify.html
@@ -1,173 +1,355 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>thermo_modify command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>thermo_modify keyword value ... 
-</PRE>
-<UL><LI>one or more keyword/value pairs may be listed 
-
-<PRE>keyword = <I>lost</I> or <I>lost/bond</I> or <I>norm</I> or <I>flush</I> or <I>line</I> or <I>format</I> or <I>temp</I> or <I>press</I>:l
-  <I>lost</I> value = <I>error</I> or <I>warn</I> or <I>ignore</I>
-  <I>lost/bond</I> value = <I>error</I> or <I>warn</I> or <I>ignore</I>
-  <I>norm</I> value = <I>yes</I> or <I>no</I>
-  <I>flush</I> value = <I>yes</I> or <I>no</I>
-  <I>line</I> value = <I>one</I> or <I>multi</I>
-  <I>format</I> values = <I>int</I> string or <I>float</I> string or M string
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>thermo_modify command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="thermo-modify-command">
+<span id="index-0"></span><h1>thermo_modify command<a class="headerlink" href="#thermo-modify-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>thermo_modify keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>one or more keyword/value pairs may be listed</li>
+</ul>
+<pre class="literal-block">
+keyword = <em>lost</em> or <em>lost/bond</em> or <em>norm</em> or <em>flush</em> or <em>line</em> or <em>format</em> or <em>temp</em> or <em>press</em>:l
+  <em>lost</em> value = <em>error</em> or <em>warn</em> or <em>ignore</em>
+  <em>lost/bond</em> value = <em>error</em> or <em>warn</em> or <em>ignore</em>
+  <em>norm</em> value = <em>yes</em> or <em>no</em>
+  <em>flush</em> value = <em>yes</em> or <em>no</em>
+  <em>line</em> value = <em>one</em> or <em>multi</em>
+  <em>format</em> values = <em>int</em> string or <em>float</em> string or M string
     M = integer from 1 to N, where N = # of quantities being printed
     string = C-style format string
-  <I>temp</I> value = compute ID that calculates a temperature
-  <I>press</I> value = compute ID that calculates a pressure 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>thermo_modify lost ignore flush yes
+  <em>temp</em> value = compute ID that calculates a temperature
+  <em>press</em> value = compute ID that calculates a pressure
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>thermo_modify lost ignore flush yes
 thermo_modify temp myTemp format 3 %15.8g
-thermo_modify line multi format float %g 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Set options for how thermodynamic information is computed and printed
-by LAMMPS.
-</P>
-<P>IMPORTANT NOTE: These options apply to the currently defined thermo
-style.  When you specify a <A HREF = "thermo_style.html">thermo_style</A> command,
+thermo_modify line multi format float %g
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Set options for how thermodynamic information is computed and printed
+by LAMMPS.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">These options apply to the currently defined thermo
+style.  When you specify a <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command,
 all thermodynamic settings are restored to their default values,
 including those previously reset by a thermo_modify command.  Thus if
 your input script specifies a thermo_style command, you should use the
-thermo_modify command after it.
-</P>
-<P>The <I>lost</I> keyword determines whether LAMMPS checks for lost atoms
+thermo_modify command after it.</p>
+</div>
+<p>The <em>lost</em> keyword determines whether LAMMPS checks for lost atoms
 each time it computes thermodynamics and what it does if atoms are
-lost.  An atom can be "lost" if it moves across a non-periodic
-simulation box <A HREF = "boundary.html">boundary</A> or if it moves more than a box
+lost.  An atom can be &#8220;lost&#8221; if it moves across a non-periodic
+simulation box <a class="reference internal" href="boundary.html"><em>boundary</em></a> or if it moves more than a box
 length outside the simulation domain (or more than a processor
 sub-domain length) before reneighboring occurs.  The latter case is
 typically due to bad dynamics, e.g. too large a timestep or huge
-forces and velocities.  If the value is <I>ignore</I>, LAMMPS does not
-check for lost atoms.  If the value is <I>error</I> or <I>warn</I>, LAMMPS
+forces and velocities.  If the value is <em>ignore</em>, LAMMPS does not
+check for lost atoms.  If the value is <em>error</em> or <em>warn</em>, LAMMPS
 checks and either issues an error or warning.  The code will exit with
 an error and continue with a warning.  A warning will only be issued
 once, the first time an atom is lost.  This can be a useful debugging
-option.
-</P>
-<P>The <I>lost/bond</I> keyword determines whether LAMMPS throws an error or
+option.</p>
+<p>The <em>lost/bond</em> keyword determines whether LAMMPS throws an error or
 not if an atom in a bonded interaction (bond, angle, etc) cannot be
 found when it creates bonded neighbor lists.  By default this is a
 fatal error.  However in some scenarios it may be desirable to only
 issue a warning or ignore it and skip the computation of the missing
 bond, angle, etc.  An example would be when gas molecules in a vapor
 are drifting out of the box through a fixed boundary condition (see
-the <A HREF = "boundary.html">boundary</A> command).  In this case one atom may be
-deleted before the rest of the molecule is, on a later timestep.
-</P>
-<P>The <I>norm</I> keyword determines whether various thermodynamic output
+the <a class="reference internal" href="boundary.html"><em>boundary</em></a> command).  In this case one atom may be
+deleted before the rest of the molecule is, on a later timestep.</p>
+<p>The <em>norm</em> keyword determines whether various thermodynamic output
 values are normalized by the number of atoms or not, depending on
-whether it is set to <I>yes</I> or <I>no</I>.  Different unit styles have
-different defaults for this setting (see below).  Even if <I>norm</I> is
-set to <I>yes</I>, a value is only normalized if it is an "extensive"
+whether it is set to <em>yes</em> or <em>no</em>.  Different unit styles have
+different defaults for this setting (see below).  Even if <em>norm</em> is
+set to <em>yes</em>, a value is only normalized if it is an &#8220;extensive&#8221;
 quantity, meaning that it scales with the number of atoms in the
 system.  For the thermo keywords described by the doc page for the
-<A HREF = "thermo_style.html">thermo_style</A> command, all energy-related keywords
-are extensive, such as <I>pe</I> or <I>ebond</I> or <I>enthalpy</I>.  Other keywords
-such as <I>temp</I> or <I>press</I> are "intensive" meaning their value is
+<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command, all energy-related keywords
+are extensive, such as <em>pe</em> or <em>ebond</em> or <em>enthalpy</em>.  Other keywords
+such as <em>temp</em> or <em>press</em> are &#8220;intensive&#8221; meaning their value is
 independent (in a statistical sense) of the number of atoms in the
 system and thus are never normalized.  For thermodynamic output values
-extracted from fixes and computes in a <A HREF = "thermo_style.html">thermo_style
-custom</A> command, the doc page for the individual
-<A HREF = "fix.html">fix</A> or <A HREF = "compute.html">compute</A> lists whether the value is
-"extensive" or "intensive" and thus whether it is normalized.
+extracted from fixes and computes in a <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command, the doc page for the individual
+<a class="reference internal" href="fix.html"><em>fix</em></a> or <a class="reference internal" href="compute.html"><em>compute</em></a> lists whether the value is
+&#8220;extensive&#8221; or &#8220;intensive&#8221; and thus whether it is normalized.
 Thermodynamic output values calculated by a variable formula are
-assumed to be "intensive" and thus are never normalized.  You can
+assumed to be &#8220;intensive&#8221; and thus are never normalized.  You can
 always include a divide by the number of atoms in the variable formula
-if this is not the case.
-</P>
-<P>The <I>flush</I> keyword invokes a flush operation after thermodynamic info
+if this is not the case.</p>
+<p>The <em>flush</em> keyword invokes a flush operation after thermodynamic info
 is written to the log file.  This insures the output in that file is
 current (no buffering by the OS), even if LAMMPS halts before the
-simulation completes.
-</P>
-<P>The <I>line</I> keyword determines whether thermodynamics will be printed
+simulation completes.</p>
+<p>The <em>line</em> keyword determines whether thermodynamics will be printed
 as a series of numeric values on one line or in a multi-line format
 with 3 quantities with text strings per line and a dashed-line header
 containing the timestep and CPU time.  This modify option overrides
-the <I>one</I> and <I>multi</I> thermo_style settings.
-</P>
-<P>The <I>format</I> keyword sets the numeric format of individual printed
-quantities.  The <I>int</I> and <I>float</I> keywords set the format for all
+the <em>one</em> and <em>multi</em> thermo_style settings.</p>
+<p>The <em>format</em> keyword sets the numeric format of individual printed
+quantities.  The <em>int</em> and <em>float</em> keywords set the format for all
 integer or floating-point quantities printed.  The setting with a
 numeric value M (e.g. format 5 %10.4g) sets the format of the Mth
 value printed in each output line, e.g. the 5th column of output in
 this case.  If the format for a specific column has been set, it will
-take precedent over the <I>int</I> or <I>float</I> setting.
-</P>
-<P>IMPORTANT NOTE: The thermo output values <I>step</I> and <I>atoms</I> are stored
+take precedent over the <em>int</em> or <em>float</em> setting.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The thermo output values <em>step</em> and <em>atoms</em> are stored
 internally as 8-byte signed integers, rather than the usual 4-byte
-signed integers.  When specifying the "format int" keyword you can use
-a "%d"-style format identifier in the format string and LAMMPS will
-convert this to the corresponding "%lu" form when it is applied to
-those keywords.  However, when specifying the "format M string"
-keyword for <I>step</I> and <I>natoms</I>, you should specify a string
-appropriate for an 8-byte signed integer, e.g. one with "%ld".
-</P>
-<P>The <I>temp</I> keyword is used to determine how thermodynamic temperature
+signed integers.  When specifying the &#8220;format int&#8221; keyword you can use
+a &#8220;%d&#8221;-style format identifier in the format string and LAMMPS will
+convert this to the corresponding &#8220;%lu&#8221; form when it is applied to
+those keywords.  However, when specifying the &#8220;format M string&#8221;
+keyword for <em>step</em> and <em>natoms</em>, you should specify a string
+appropriate for an 8-byte signed integer, e.g. one with &#8220;%ld&#8221;.</p>
+</div>
+<p>The <em>temp</em> keyword is used to determine how thermodynamic temperature
 is calculated, which is used by all thermo quantities that require a
-temperature ("temp", "press", "ke", "etotal", "enthalpy", "pxx", etc).
+temperature (&#8220;temp&#8221;, &#8220;press&#8221;, &#8220;ke&#8221;, &#8220;etotal&#8221;, &#8220;enthalpy&#8221;, &#8220;pxx&#8221;, etc).
 The specified compute ID must have been previously defined by the user
-via the <A HREF = "compute.html">compute</A> command and it must be a style of
+via the <a class="reference internal" href="compute.html"><em>compute</em></a> command and it must be a style of
 compute that calculates a temperature.  As described in the
-<A HREF = "thermo_style.html">thermo_style</A> command, thermo output uses a default
-compute for temperature with ID = <I>thermo_temp</I>.  This option allows
-the user to override the default.
-</P>
-<P>The <I>press</I> keyword is used to determine how thermodynamic pressure is
+<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command, thermo output uses a default
+compute for temperature with ID = <em>thermo_temp</em>.  This option allows
+the user to override the default.</p>
+<p>The <em>press</em> keyword is used to determine how thermodynamic pressure is
 calculated, which is used by all thermo quantities that require a
-pressure ("press", "enthalpy", "pxx", etc).  The specified compute ID
+pressure (&#8220;press&#8221;, &#8220;enthalpy&#8221;, &#8220;pxx&#8221;, etc).  The specified compute ID
 must have been previously defined by the user via the
-<A HREF = "compute.html">compute</A> command and it must be a style of compute that
+<a class="reference internal" href="compute.html"><em>compute</em></a> command and it must be a style of compute that
 calculates a pressure.  As described in the
-<A HREF = "thermo_style.html">thermo_style</A> command, thermo output uses a default
-compute for pressure with ID = <I>thermo_press</I>.  This option allows the
-user to override the default.
-</P>
-<P>IMPORTANT NOTE: If both the <I>temp</I> and <I>press</I> keywords are used in a
+<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command, thermo output uses a default
+compute for pressure with ID = <em>thermo_press</em>.  This option allows the
+user to override the default.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">If both the <em>temp</em> and <em>press</em> keywords are used in a
 single thermo_modify command (or in two separate commands), then the
 order in which the keywords are specified is important.  Note that a
-<A HREF = "compute_pressure.html">pressure compute</A> defines its own temperature
-compute as an argument when it is specified.  The <I>temp</I> keyword will
+<a class="reference internal" href="compute_pressure.html"><em>pressure compute</em></a> defines its own temperature
+compute as an argument when it is specified.  The <em>temp</em> keyword will
 override this (for the pressure compute being used by thermodynamics),
-but only if the <I>temp</I> keyword comes after the <I>press</I> keyword.  If
-the <I>temp</I> keyword comes before the <I>press</I> keyword, then the new
-pressure compute specified by the <I>press</I> keyword will be unaffected
-by the <I>temp</I> setting.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "thermo.html">thermo</A>, <A HREF = "thermo_style.html">thermo_style</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are lost = error, norm = yes for unit style of
-<I>lj</I>, norm = no for unit style of <I>real</I> and <I>metal</I>, flush = no,
-and temp/press = compute IDs defined by thermo_style.
-</P>
-<P>The defaults for the line and format options depend on the thermo
-style.  For styles "one" and "custom", the line and format defaults
-are "one", "%8d", and "%12.8g".  For style "multi", the line and
-format defaults are "multi", "%8d", and "%14.4f".
-</P>
-</HTML>
+but only if the <em>temp</em> keyword comes after the <em>press</em> keyword.  If
+the <em>temp</em> keyword comes before the <em>press</em> keyword, then the new
+pressure compute specified by the <em>press</em> keyword will be unaffected
+by the <em>temp</em> setting.</p>
+</div>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="thermo.html"><em>thermo</em></a>, <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are lost = error, norm = yes for unit style of
+<em>lj</em>, norm = no for unit style of <em>real</em> and <em>metal</em>, flush = no,
+and temp/press = compute IDs defined by thermo_style.</p>
+<p>The defaults for the line and format options depend on the thermo
+style.  For styles &#8220;one&#8221; and &#8220;custom&#8221;, the line and format defaults
+are &#8220;one&#8221;, &#8220;%8d&#8221;, and &#8220;%12.8g&#8221;.  For style &#8220;multi&#8221;, the line and
+format defaults are &#8220;multi&#8221;, &#8220;%8d&#8221;, and &#8220;%14.4f&#8221;.</p>
+</div>
+</div>
+
+
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>thermo_style command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>thermo_style style args 
-</PRE>
-<UL><LI>style = <I>one</I> or <I>multi</I> or <I>custom</I> 
-
-<LI>args = list of arguments for a particular style 
-
-<PRE>  <I>one</I> args = none
-  <I>multi</I> args = none
-  <I>custom</I> args = list of keywords
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
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+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>thermo_style command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="thermo-style-command">
+<span id="index-0"></span><h1>thermo_style command<a class="headerlink" href="#thermo-style-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>thermo_style style args
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>one</em> or <em>multi</em> or <em>custom</em></li>
+<li>args = list of arguments for a particular style</li>
+</ul>
+<pre class="literal-block">
+<em>one</em> args = none
+  <em>multi</em> args = none
+  <em>custom</em> args = list of keywords
     possible keywords = step, elapsed, elaplong, dt, time,
                         cpu, tpcpu, spcpu, cpuremain, part,
                         atoms, temp, press, pe, ke, etotal, enthalpy,
                         evdwl, ecoul, epair, ebond, eangle, edihed, eimp,
                         emol, elong, etail,
                         vol, density, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi,
-		        xy, xz, yz, xlat, ylat, zlat,
+                     xy, xz, yz, xlat, ylat, zlat,
                         bonds, angles, dihedrals, impropers,
-		        pxx, pyy, pzz, pxy, pxz, pyz,
-			fmax, fnorm, nbuild, ndanger,
-			cella, cellb, cellc, cellalpha, cellbeta, cellgamma,
-			c_ID, c_ID[I], c_ID[I][J],
+                     pxx, pyy, pzz, pxy, pxz, pyz,
+                     fmax, fnorm, nbuild, ndanger,
+                     cella, cellb, cellc, cellalpha, cellbeta, cellgamma,
+                     c_ID, c_ID[I], c_ID[I][J],
                         f_ID, f_ID[I], f_ID[I][J],
                         v_name
       step = timestep
@@ -68,14 +185,14 @@
       lx,ly,lz = box lengths in x,y,z
       xlo,xhi,ylo,yhi,zlo,zhi = box boundaries
       xy,xz,yz = box tilt for triclinic (non-orthogonal) simulation boxes
-      xlat,ylat,zlat = lattice spacings as calculated by <A HREF = "lattice.html">lattice</A> command
+      xlat,ylat,zlat = lattice spacings as calculated by <a class="reference internal" href="lattice.html"><em>lattice</em></a> command
       bonds,angles,dihedrals,impropers = # of these interactions defined
       pxx,pyy,pzz,pxy,pxz,pyz = 6 components of pressure tensor
       fmax = max component of force on any atom in any dimension
       fnorm = length of force vector for all atoms
       nbuild = # of neighbor list builds
       ndanger = # of dangerous neighbor list builds
-      cella,cellb,cellc = periodic cell lattice constants a,b,c 
+      cella,cellb,cellc = periodic cell lattice constants a,b,c
       cellalpha, cellbeta, cellgamma = periodic cell angles alpha,beta,gamma
       c_ID = global scalar value calculated by a compute with ID
       c_ID[I] = Ith component of global vector calculated by a compute with ID
@@ -83,289 +200,319 @@
       f_ID = global scalar value calculated by a fix with ID
       f_ID[I] = Ith component of global vector calculated by a fix with ID
       f_ID[I][J] = I,J component of global array calculated by a fix with ID
-      v_name = scalar value calculated by an equal-style variable with name 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>thermo_style multi
+      v_name = scalar value calculated by an equal-style variable with name
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>thermo_style multi
 thermo_style custom step temp pe etotal press vol
-thermo_style custom step temp etotal c_myTemp v_abc 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Set the style and content for printing thermodynamic data to the
-screen and log file.
-</P>
-<P>Style <I>one</I> prints a one-line summary of thermodynamic info that is
-the equivalent of "thermo_style custom step temp epair emol etotal
-press".  The line contains only numeric values.
-</P>
-<P>Style <I>multi</I> prints a multiple-line listing of thermodynamic info
-that is the equivalent of "thermo_style custom etotal ke temp pe ebond
-eangle edihed eimp evdwl ecoul elong press".  The listing contains
-numeric values and a string ID for each quantity.
-</P>
-<P>Style <I>custom</I> is the most general setting and allows you to specify
+thermo_style custom step temp etotal c_myTemp v_abc
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Set the style and content for printing thermodynamic data to the
+screen and log file.</p>
+<p>Style <em>one</em> prints a one-line summary of thermodynamic info that is
+the equivalent of &#8220;thermo_style custom step temp epair emol etotal
+press&#8221;.  The line contains only numeric values.</p>
+<p>Style <em>multi</em> prints a multiple-line listing of thermodynamic info
+that is the equivalent of &#8220;thermo_style custom etotal ke temp pe ebond
+eangle edihed eimp evdwl ecoul elong press&#8221;.  The listing contains
+numeric values and a string ID for each quantity.</p>
+<p>Style <em>custom</em> is the most general setting and allows you to specify
 which of the keywords listed above you want printed on each
 thermodynamic timestep.  Note that the keywords c_ID, f_ID, v_name are
-references to <A HREF = "compute.html">computes</A>, <A HREF = "fix.html">fixes</A>, and
-equal-style <A HREF = "variable.html"">variables</A> that have been defined
+references to <a class="reference internal" href="compute.html"><em>computes</em></a>, <a class="reference internal" href="fix.html"><em>fixes</em></a>, and
+equal-style <a class="reference external" href="variable.html&quot;">variables</a> that have been defined
 elsewhere in the input script or can even be new styles which users
-have added to LAMMPS (see the <A HREF = "Section_modify.html">Section_modify</A>
-section of the documentation).  Thus the <I>custom</I> style provides a
+have added to LAMMPS (see the <a class="reference internal" href="Section_modify.html"><em>Section_modify</em></a>
+section of the documentation).  Thus the <em>custom</em> style provides a
 flexible means of outputting essentially any desired quantity as a
-simulation proceeds.
-</P>
-<P>All styles except <I>custom</I> have <I>vol</I> appended to their list of
-outputs if the simulation box volume changes during the simulation.
-</P>
-<P>The values printed by the various keywords are instantaneous values,
+simulation proceeds.</p>
+<p>All styles except <em>custom</em> have <em>vol</em> appended to their list of
+outputs if the simulation box volume changes during the simulation.</p>
+<p>The values printed by the various keywords are instantaneous values,
 calculated on the current timestep.  Time-averaged quantities, which
 include values from previous timesteps, can be output by using the
 f_ID keyword and accessing a fix that does time-averaging such as the
-<A HREF = "fix_ave_time.html">fix ave/time</A> command.
-</P>
-<P>Options invoked by the <A HREF = "thermo_modify.html">thermo_modify</A> command can
+<a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command.</p>
+<p>Options invoked by the <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a> command can
 be used to set the one- or multi-line format of the print-out, the
 normalization of thermodynamic output (total values versus per-atom
 values for extensive quantities (ones which scale with the number of
-atoms in the system), and the numeric precision of each printed value.
-</P>
-<P>IMPORTANT NOTE: When you use a "thermo_style" command, all
+atoms in the system), and the numeric precision of each printed value.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">When you use a &#8220;thermo_style&#8221; command, all
 thermodynamic settings are restored to their default values, including
-those previously set by a <A HREF = "thermo_modify.html">thermo_modify</A> command.
+those previously set by a <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a> command.
 Thus if your input script specifies a thermo_style command, you should
-use the thermo_modify command after it.
-</P>
-<HR>
-
-<P>Several of the thermodynamic quantities require a temperature to be
-computed: "temp", "press", "ke", "etotal", "enthalpy", "pxx", etc.  By
-default this is done by using a <I>temperature</I> compute which is created
-when LAMMPS starts up, as if this command had been issued:
-</P>
-<PRE>compute thermo_temp all temp 
-</PRE>
-<P>See the <A HREF = "compute_temp.html">compute temp</A> command for details.  Note
-that the ID of this compute is <I>thermo_temp</I> and the group is <I>all</I>.
+use the thermo_modify command after it.</p>
+</div>
+<hr class="docutils" />
+<p>Several of the thermodynamic quantities require a temperature to be
+computed: &#8220;temp&#8221;, &#8220;press&#8221;, &#8220;ke&#8221;, &#8220;etotal&#8221;, &#8220;enthalpy&#8221;, &#8220;pxx&#8221;, etc.  By
+default this is done by using a <em>temperature</em> compute which is created
+when LAMMPS starts up, as if this command had been issued:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute thermo_temp all temp
+</pre></div>
+</div>
+<p>See the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> command for details.  Note
+that the ID of this compute is <em>thermo_temp</em> and the group is <em>all</em>.
 You can change the attributes of this temperature (e.g. its
-degrees-of-freedom) via the <A HREF = "compute_modify.html">compute_modify</A>
+degrees-of-freedom) via the <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a>
 command.  Alternatively, you can directly assign a new compute (that
 calculates temperature) which you have defined, to be used for
 calculating any thermodynamic quantity that requires a temperature.
-This is done via the <A HREF = "thermo_modify.html">thermo_modify</A> command.
-</P>
-<P>Several of the thermodynamic quantities require a pressure to be
-computed: "press", "enthalpy", "pxx", etc.  By default this is done by
-using a <I>pressure</I> compute which is created when LAMMPS starts up, as
-if this command had been issued:
-</P>
-<PRE>compute thermo_press all pressure thermo_temp 
-</PRE>
-<P>See the <A HREF = "compute_pressure.html">compute pressure</A> command for details.
-Note that the ID of this compute is <I>thermo_press</I> and the group is
-<I>all</I>.  You can change the attributes of this pressure via the
-<A HREF = "compute_modify.html">compute_modify</A> command.  Alternatively, you can
+This is done via the <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a> command.</p>
+<p>Several of the thermodynamic quantities require a pressure to be
+computed: &#8220;press&#8221;, &#8220;enthalpy&#8221;, &#8220;pxx&#8221;, etc.  By default this is done by
+using a <em>pressure</em> compute which is created when LAMMPS starts up, as
+if this command had been issued:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute thermo_press all pressure thermo_temp
+</pre></div>
+</div>
+<p>See the <a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a> command for details.
+Note that the ID of this compute is <em>thermo_press</em> and the group is
+<em>all</em>.  You can change the attributes of this pressure via the
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.  Alternatively, you can
 directly assign a new compute (that calculates pressure) which you
 have defined, to be used for calculating any thermodynamic quantity
 that requires a pressure.  This is done via the
-<A HREF = "thermo_modify.html">thermo_modify</A> command.
-</P>
-<P>Several of the thermodynamic quantities require a potential energy to
-be computed: "pe", "etotal", "ebond", etc.  This is done by using a
-<I>pe</I> compute which is created when LAMMPS starts up, as if this
-command had been issued:
-</P>
-<PRE>compute thermo_pe all pe 
-</PRE>
-<P>See the <A HREF = "compute_pe.html">compute pe</A> command for details.  Note that
-the ID of this compute is <I>thermo_pe</I> and the group is <I>all</I>.  You can
+<a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a> command.</p>
+<p>Several of the thermodynamic quantities require a potential energy to
+be computed: &#8220;pe&#8221;, &#8220;etotal&#8221;, &#8220;ebond&#8221;, etc.  This is done by using a
+<em>pe</em> compute which is created when LAMMPS starts up, as if this
+command had been issued:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute thermo_pe all pe
+</pre></div>
+</div>
+<p>See the <a class="reference internal" href="compute_pe.html"><em>compute pe</em></a> command for details.  Note that
+the ID of this compute is <em>thermo_pe</em> and the group is <em>all</em>.  You can
 change the attributes of this potential energy via the
-<A HREF = "compute_modify.html">compute_modify</A> command.
-</P>
-<HR>
-
-<P>The kinetic energy of the system <I>ke</I> is inferred from the temperature
+<a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
+<hr class="docutils" />
+<p>The kinetic energy of the system <em>ke</em> is inferred from the temperature
 of the system with 1/2 Kb T of energy for each degree of freedom.
-Thus, using different <A HREF = "compute.html">compute commands</A> for calculating
-temperature, via the <A HREF = "thermo_modify.html">thermo_modify temp</A> command,
+Thus, using different <a class="reference internal" href="compute.html"><em>compute commands</em></a> for calculating
+temperature, via the <a class="reference internal" href="thermo_modify.html"><em>thermo_modify temp</em></a> command,
 may yield different kinetic energies, since different computes that
 calculate temperature can subtract out different non-thermal
 components of velocity and/or include different degrees of freedom
-(translational, rotational, etc).
-</P>
-<P>The potential energy of the system <I>pe</I> will include contributions
-from fixes if the <A HREF = "fix_modify.html">fix_modify thermo</A> option is set
-for a fix that calculates such a contribution.  For example, the <A HREF = "fix_wall.html">fix
-wall/lj93</A> fix calculates the energy of atoms
-interacting with the wall.  See the doc pages for "individual fixes"
-to see which ones contribute.
-</P>
-<P>A long-range tail correction <I>etail</I> for the VanderWaal pairwise
-energy will be non-zero only if the <A HREF = "pair_modify.html">pair_modify
-tail</A> option is turned on.  The <I>etail</I> contribution
-is included in <I>evdwl</I>, <I>pe</I>, and <I>etotal</I>, and the corresponding tail
-correction to the pressure is included in <I>press</I> and <I>pxx</I>, <I>pyy</I>,
-etc.
-</P>
-<HR>
-
-<P>The <I>step</I>, <I>elapsed</I>, and <I>elaplong</I> keywords refer to timestep
-count.  <I>Step</I> is the current timestep, or iteration count when a
-<A HREF = "minimize.html">minimization</A> is being performed.  <I>Elapsed</I> is the
+(translational, rotational, etc).</p>
+<p>The potential energy of the system <em>pe</em> will include contributions
+from fixes if the <a class="reference internal" href="fix_modify.html"><em>fix_modify thermo</em></a> option is set
+for a fix that calculates such a contribution.  For example, the <a class="reference internal" href="fix_wall.html"><em>fix wall/lj93</em></a> fix calculates the energy of atoms
+interacting with the wall.  See the doc pages for &#8220;individual fixes&#8221;
+to see which ones contribute.</p>
+<p>A long-range tail correction <em>etail</em> for the VanderWaal pairwise
+energy will be non-zero only if the <a class="reference internal" href="pair_modify.html"><em>pair_modify tail</em></a> option is turned on.  The <em>etail</em> contribution
+is included in <em>evdwl</em>, <em>pe</em>, and <em>etotal</em>, and the corresponding tail
+correction to the pressure is included in <em>press</em> and <em>pxx</em>, <em>pyy</em>,
+etc.</p>
+<hr class="docutils" />
+<p>The <em>step</em>, <em>elapsed</em>, and <em>elaplong</em> keywords refer to timestep
+count.  <em>Step</em> is the current timestep, or iteration count when a
+<a class="reference internal" href="minimize.html"><em>minimization</em></a> is being performed.  <em>Elapsed</em> is the
 number of timesteps elapsed since the beginning of this run.
-<I>Elaplong</I> is the number of timesteps elapsed since the beginning of
-an initial run in a series of runs.  See the <I>start</I> and <I>stop</I>
-keywords for the <A HREF = "run.html">run</A> for info on how to invoke a series of
+<em>Elaplong</em> is the number of timesteps elapsed since the beginning of
+an initial run in a series of runs.  See the <em>start</em> and <em>stop</em>
+keywords for the <a class="reference internal" href="run.html"><em>run</em></a> for info on how to invoke a series of
 runs that keep track of an initial starting time.  If these keywords
-are not used, then <I>elapsed</I> and <I>elaplong</I> are the same value.
-</P>
-<P>The <I>dt</I> keyword is the current timestep size in time
-<A HREF = "units.html">units</A>.  The <I>time</I> keyword is the current elapsed
-simulation time, also in time <A HREF = "units.html">units</A>, which is simply
+are not used, then <em>elapsed</em> and <em>elaplong</em> are the same value.</p>
+<p>The <em>dt</em> keyword is the current timestep size in time
+<a class="reference internal" href="units.html"><em>units</em></a>.  The <em>time</em> keyword is the current elapsed
+simulation time, also in time <a class="reference internal" href="units.html"><em>units</em></a>, which is simply
 (step*dt) if the timestep size has not changed and the timestep has
-not been reset.  If the timestep has changed (e.g. via <A HREF = "fix_dt_reset.html">fix
-dt/reset</A>) or the timestep has been reset (e.g. via
-the "reset_timestep" command), then the simulation time is effectively
-a cummulative value up to the current point.
-</P>
-<P>The <I>cpu</I> keyword is elapsed CPU seconds since the beginning of this
-run.  The <I>tpcpu</I> and <I>spcpu</I> keywords are measures of how fast your
-simulation is currently running.  The <I>tpcpu</I> keyword is simulation
+not been reset.  If the timestep has changed (e.g. via <a class="reference internal" href="fix_dt_reset.html"><em>fix dt/reset</em></a>) or the timestep has been reset (e.g. via
+the &#8220;reset_timestep&#8221; command), then the simulation time is effectively
+a cummulative value up to the current point.</p>
+<p>The <em>cpu</em> keyword is elapsed CPU seconds since the beginning of this
+run.  The <em>tpcpu</em> and <em>spcpu</em> keywords are measures of how fast your
+simulation is currently running.  The <em>tpcpu</em> keyword is simulation
 time per CPU second, where simulation time is in time
-<A HREF = "units.html">units</A>.  E.g. for metal units, the <I>tpcpu</I> value would be
-picoseconds per CPU second.  The <I>spcpu</I> keyword is the number of
+<a class="reference internal" href="units.html"><em>units</em></a>.  E.g. for metal units, the <em>tpcpu</em> value would be
+picoseconds per CPU second.  The <em>spcpu</em> keyword is the number of
 timesteps per CPU second.  Both quantities are on-the-fly metrics,
 measured relative to the last time they were invoked.  Thus if you are
 printing out thermodyamic output every 100 timesteps, the two keywords
 will continually output the time and timestep rate for the last 100
-steps.  The <I>tpcpu</I> keyword does not attempt to track any changes in
-timestep size, e.g. due to using the <A HREF = "fix_dt_reset.html">fix dt/reset</A>
-command.
-</P>
-<P>The <I>cpuremain</I> keyword estimates the CPU time remaining in the
+steps.  The <em>tpcpu</em> keyword does not attempt to track any changes in
+timestep size, e.g. due to using the <a class="reference internal" href="fix_dt_reset.html"><em>fix dt/reset</em></a>
+command.</p>
+<p>The <em>cpuremain</em> keyword estimates the CPU time remaining in the
 current run, based on the time elapsed thus far.  It will only be a
 good estimate if the CPU time/timestep for the rest of the run is
 similar to the preceding timesteps.  On the initial timestep the value
 will be 0.0 since there is no history to estimate from.  For a
-minimization run performed by the "minimize" command, the estimate is
-based on the <I>maxiter</I> parameter, assuming the minimization will
-proceed for the maximum number of allowed iterations.
-</P>
-<P>The <I>part</I> keyword is useful for multi-replica or multi-partition
+minimization run performed by the &#8220;minimize&#8221; command, the estimate is
+based on the <em>maxiter</em> parameter, assuming the minimization will
+proceed for the maximum number of allowed iterations.</p>
+<p>The <em>part</em> keyword is useful for multi-replica or multi-partition
 simulations to indicate which partition this output and this file
-corresponds to, or for use in a <A HREF = "variable.html">variable</A> to append to
-a filename for output specific to this partition.  See <A HREF = "Section_start.html#start_7">Section_start
-7</A> of the manual for details on running in
-multi-partition mode.
-</P>
-<P>The <I>fmax</I> and <I>fnorm</I> keywords are useful for monitoring the progress
-of an <A HREF = "minimize.html">energy minimization</A>.  The <I>fmax</I> keyword
+corresponds to, or for use in a <a class="reference internal" href="variable.html"><em>variable</em></a> to append to
+a filename for output specific to this partition.  See <a class="reference internal" href="Section_start.html#start-7"><span>Section_start 7</span></a> of the manual for details on running in
+multi-partition mode.</p>
+<p>The <em>fmax</em> and <em>fnorm</em> keywords are useful for monitoring the progress
+of an <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.  The <em>fmax</em> keyword
 calculates the maximum force in any dimension on any atom in the
 system, or the infinity-norm of the force vector for the system.  The
-<I>fnorm</I> keyword calculates the 2-norm or length of the force vector.
-</P>
-<P>The <I>nbuild</I> and <I>ndanger</I> keywords are useful for monitoring neighbor
+<em>fnorm</em> keyword calculates the 2-norm or length of the force vector.</p>
+<p>The <em>nbuild</em> and <em>ndanger</em> keywords are useful for monitoring neighbor
 list builds during a run.  Note that both these values are also
-printed with the end-of-run statistics.  The <I>nbuild</I> keyword is the
-number of re-builds during the current run.  The <I>ndanger</I> keyword is
+printed with the end-of-run statistics.  The <em>nbuild</em> keyword is the
+number of re-builds during the current run.  The <em>ndanger</em> keyword is
 the number of re-builds that LAMMPS considered potentially
-"dangerous".  If atom movement triggered neighbor list rebuilding (see
-the <A HREF = "neigh_modify.html">neigh_modify</A> command), then dangerous
+&#8220;dangerous&#8221;.  If atom movement triggered neighbor list rebuilding (see
+the <a class="reference internal" href="neigh_modify.html"><em>neigh_modify</em></a> command), then dangerous
 reneighborings are those that were triggered on the first timestep
 atom movement was checked for.  If this count is non-zero you may wish
 to reduce the delay factor to insure no force interactions are missed
 by atoms moving beyond the neighbor skin distance before a rebuild
-takes place.
-</P>
-<P>The keywords <I>cella</I>, <I>cellb</I>, <I>cellc</I>, <I>cellalpha</I>, <I>cellbeta</I>,
-<I>cellgamma</I>, correspond to the usual crystallographic quantities that
-define the periodic unit cell of a crystal.  See <A HREF = "Section_howto.html#howto_12">this
-section</A> of the doc pages for a geometric
+takes place.</p>
+<p>The keywords <em>cella</em>, <em>cellb</em>, <em>cellc</em>, <em>cellalpha</em>, <em>cellbeta</em>,
+<em>cellgamma</em>, correspond to the usual crystallographic quantities that
+define the periodic unit cell of a crystal.  See <a class="reference internal" href="Section_howto.html#howto-12"><span>this section</span></a> of the doc pages for a geometric
 description of triclinic periodic cells, including a precise defintion
 of these quantities in terms of the internal LAMMPS cell dimensions
-<I>lx</I>, <I>ly</I>, <I>lz</I>, <I>yz</I>, <I>xz</I>, <I>xy</I>.
-</P>
-<HR>
-
-<P>The <I>c_ID</I> and <I>c_ID[I]</I> and <I>c_ID[I][J]</I> keywords allow global
+<em>lx</em>, <em>ly</em>, <em>lz</em>, <em>yz</em>, <em>xz</em>, <em>xy</em>.</p>
+<hr class="docutils" />
+<p>The <em>c_ID</em> and <em>c_ID[I]</em> and <em>c_ID[I][J]</em> keywords allow global
 values calculated by a compute to be output.  As discussed on the
-<A HREF = "compute.html">compute</A> doc page, computes can calculate global,
+<a class="reference internal" href="compute.html"><em>compute</em></a> doc page, computes can calculate global,
 per-atom, or local values.  Only global values can be referenced by
 this command.  However, per-atom compute values can be referenced in a
-<A HREF = "variable.html">variable</A> and the variable referenced by thermo_style
-custom, as discussed below.
-</P>
-<P>The ID in the keyword should be replaced by the actual ID of a compute
+<a class="reference internal" href="variable.html"><em>variable</em></a> and the variable referenced by thermo_style
+custom, as discussed below.</p>
+<p>The ID in the keyword should be replaced by the actual ID of a compute
 that has been defined elsewhere in the input script.  See the
-<A HREF = "compute.html">compute</A> command for details.  If the compute calculates
+<a class="reference internal" href="compute.html"><em>compute</em></a> command for details.  If the compute calculates
 a global scalar, vector, or array, then the keyword formats with 0, 1,
-or 2 brackets will reference a scalar value from the compute.
-</P>
-<P>Note that some computes calculate "intensive" global quantities like
-temperature; others calculate "extensive" global quantities like
+or 2 brackets will reference a scalar value from the compute.</p>
+<p>Note that some computes calculate &#8220;intensive&#8221; global quantities like
+temperature; others calculate &#8220;extensive&#8221; global quantities like
 kinetic energy that are summed over all atoms in the compute group.
 Intensive quantities are printed directly without normalization by
 thermo_style custom.  Extensive quantities may be normalized by the
 total number of atoms in the simulation (NOT the number of atoms in
-the compute group) when output, depending on the <A HREF = "thermo_modify.html">thermo_modify
-norm</A> option being used.
-</P>
-<P>The <I>f_ID</I> and <I>f_ID[I]</I> and <I>f_ID[I][J]</I> keywords allow global
+the compute group) when output, depending on the <a class="reference internal" href="thermo_modify.html"><em>thermo_modify norm</em></a> option being used.</p>
+<p>The <em>f_ID</em> and <em>f_ID[I]</em> and <em>f_ID[I][J]</em> keywords allow global
 values calculated by a fix to be output.  As discussed on the
-<A HREF = "fix.html">fix</A> doc page, fixes can calculate global, per-atom, or
+<a class="reference internal" href="fix.html"><em>fix</em></a> doc page, fixes can calculate global, per-atom, or
 local values.  Only global values can be referenced by this command.
 However, per-atom fix values can be referenced in a
-<A HREF = "variable.html">variable</A> and the variable referenced by thermo_style
-custom, as discussed below.
-</P>
-<P>The ID in the keyword should be replaced by the actual ID of a fix
+<a class="reference internal" href="variable.html"><em>variable</em></a> and the variable referenced by thermo_style
+custom, as discussed below.</p>
+<p>The ID in the keyword should be replaced by the actual ID of a fix
 that has been defined elsewhere in the input script.  See the
-<A HREF = "fix.html">fix</A> command for details.  If the fix calculates a global
+<a class="reference internal" href="fix.html"><em>fix</em></a> command for details.  If the fix calculates a global
 scalar, vector, or array, then the keyword formats with 0, 1, or 2
-brackets will reference a scalar value from the fix.
-</P>
-<P>Note that some fixes calculate "intensive" global quantities like
-timestep size; others calculate "extensive" global quantities like
+brackets will reference a scalar value from the fix.</p>
+<p>Note that some fixes calculate &#8220;intensive&#8221; global quantities like
+timestep size; others calculate &#8220;extensive&#8221; global quantities like
 energy that are summed over all atoms in the fix group.  Intensive
 quantities are printed directly without normalization by thermo_style
 custom.  Extensive quantities may be normalized by the total number of
 atoms in the simulation (NOT the number of atoms in the fix group)
-when output, depending on the <A HREF = "thermo_modify.html">thermo_modify norm</A>
-option being used.
-</P>
-<P>The <I>v_name</I> keyword allow the current value of a variable to be
+when output, depending on the <a class="reference internal" href="thermo_modify.html"><em>thermo_modify norm</em></a>
+option being used.</p>
+<p>The <em>v_name</em> keyword allow the current value of a variable to be
 output.  The name in the keyword should be replaced by the variable
 name that has been defined elsewhere in the input script.  Only
 equal-style variables can be referenced.  See the
-<A HREF = "variable.html">variable</A> command for details.  Variables of style
-<I>equal</I> can reference per-atom properties or thermodynamic keywords,
+<a class="reference internal" href="variable.html"><em>variable</em></a> command for details.  Variables of style
+<em>equal</em> can reference per-atom properties or thermodynamic keywords,
 or they can invoke other computes, fixes, or variables when evaluated,
-so this is a very general means of creating thermodynamic output.
-</P>
-<P>Note that equal-style variables are assumed to be "intensive" global
+so this is a very general means of creating thermodynamic output.</p>
+<p>Note that equal-style variables are assumed to be &#8220;intensive&#8221; global
 quantities, which are thus printed as-is, without normalization by
-thermo_style custom.  You can include a division by "natoms" in the
-variable formula if this is not the case.
-</P>
-<HR>
+thermo_style custom.  You can include a division by &#8220;natoms&#8221; in the
+variable formula if this is not the case.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command must come after the simulation box is defined by a
+<a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>, or
+<a class="reference internal" href="create_box.html"><em>create_box</em></a> command.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="thermo.html"><em>thermo</em></a>, <a class="reference internal" href="thermo_modify.html"><em>thermo_modify</em></a>,
+<a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a>, <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a>,
+<a class="reference internal" href="compute_pressure.html"><em>compute pressure</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>thermo_style one
+</pre></div>
+</div>
+</div>
+</div>
 
-<P><B>Restrictions:</B>
-</P>
-<P>This command must come after the simulation box is defined by a
-<A HREF = "read_data.html">read_data</A>, <A HREF = "read_restart.html">read_restart</A>, or
-<A HREF = "create_box.html">create_box</A> command.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "thermo.html">thermo</A>, <A HREF = "thermo_modify.html">thermo_modify</A>,
-<A HREF = "fix_modify.html">fix_modify</A>, <A HREF = "compute_temp.html">compute temp</A>,
-<A HREF = "compute_pressure.html">compute pressure</A>
-</P>
-<P><B>Default:</B>
-</P>
-<PRE>thermo_style one 
-</PRE>
-</HTML>
+
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+          </div>
+          <footer>
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\ No newline at end of file
diff --git a/doc/timestep.html b/doc/timestep.html
index b12cc15c9c..780c474d12 100644
--- a/doc/timestep.html
+++ b/doc/timestep.html
@@ -1,49 +1,238 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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-
-
-<HR>
-
-<H3>timestep command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>timestep dt 
-</PRE>
-<UL><LI>dt = timestep size (time units) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>timestep 2.0 
-timestep 0.003 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Set the timestep size for subsequent molecular dynamics simulations.
-See the <A HREF = "units.html">units</A> command for a discussion of time units.
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>timestep command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="timestep-command">
+<span id="index-0"></span><h1>timestep command<a class="headerlink" href="#timestep-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>timestep dt
+</pre></div>
+</div>
+<ul class="simple">
+<li>dt = timestep size (time units)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>timestep 2.0
+timestep 0.003
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Set the timestep size for subsequent molecular dynamics simulations.
+See the <a class="reference internal" href="units.html"><em>units</em></a> command for a discussion of time units.
 The default value for the timestep also depends on the choice of units
-for the simulation; see the default values below.
-</P>
-<P>When the <A HREF = "run_style.html">run style</A> is <I>respa</I>, dt is the timestep for
-the outer loop (largest) timestep.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_dt_reset.html">fix dt/reset</A>, <A HREF = "run.html">run</A>,
-<A HREF = "run_style.html">run_style</A> respa, <A HREF = "units.html">units</A>
-</P>
-<P><B>Default:</B>
-</P>
-timestep = 0.005 tau for units = lj<BR>
-timestep = 1.0 fmsec for units = real<BR>
-timestep = 0.001 psec for units = metal<BR>
-timestep = 1.0e-8 sec (10 nsec) for units = si or cgs <BR>
+for the simulation; see the default values below.</p>
+<p>When the <a class="reference internal" href="run_style.html"><em>run style</em></a> is <em>respa</em>, dt is the timestep for
+the outer loop (largest) timestep.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_dt_reset.html"><em>fix dt/reset</em></a>, <a class="reference internal" href="run.html"><em>run</em></a>,
+<a class="reference internal" href="run_style.html"><em>run_style</em></a> respa, <a class="reference internal" href="units.html"><em>units</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<div class="line-block">
+<div class="line">timestep = 0.005 tau for units = lj</div>
+<div class="line">timestep = 1.0 fmsec for units = real</div>
+<div class="line">timestep = 0.001 psec for units = metal</div>
+<div class="line">timestep = 1.0e-8 sec (10 nsec) for units = si or cgs</div>
+<div class="line"><br /></div>
+</div>
+</div>
+</div>
 
-</HTML>
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
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diff --git a/doc/tutorial_drude.html b/doc/tutorial_drude.html
index b900440292..be03211ff0 100644
--- a/doc/tutorial_drude.html
+++ b/doc/tutorial_drude.html
@@ -1,70 +1,171 @@
-<HTML>
-<script type="text/javascript"
-  src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML">
-</script>
-<script type="text/x-mathjax-config">
-  MathJax.Hub.Config({ TeX: { equationNumbers: {autoNumber: "AMS"} } });
-</script>
 
-<H3>Tutorial for Thermalized Drude oscillators in LAMMPS 
-</H3>
-<P>This tutorial explains how to use Drude oscillators in LAMMPS to
-simulate polarizable systems using the USER-DRUDE package. As an
-illustration, the input files for a simulation of 250 phenol molecules
-are documented. First of all, LAMMPS has to be compiled with the
-USER-DRUDE package activated. Then, the data file and input scripts
-have to be modified to include the Drude dipoles and how to handle
-them.
-</P>
-<HR>
 
-<P><B>Overview of Drude induced dipoles</B>
-</P>
-<P>Polarizable atoms acquire an induced electric dipole moment under the
+<!DOCTYPE html>
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+           <div itemprop="articleBody">
+            
+  <p><strong>Overview of Drude induced dipoles</strong></p>
+<p>Polarizable atoms acquire an induced electric dipole moment under the
 action of an external electric field, for example the electric field
 created by the surrounding particles.  Drude oscillators represent
 these dipoles by two fixed charges: the core (DC) and the Drude
 particle (DP) bound by a harmonic potential. The Drude particle can be
 thought of as the electron cloud whose center can be displaced from
-the position of the the corresponding nucleus.
-</P>
-<P>The sum of the masses of a core-Drude pair should be the mass of the
-initial (unsplit) atom, \(m_C + m_D = m\).  The sum of their charges
-should be the charge of the initial (unsplit) atom, \(q_C + q_D = q\).
+the position of the the corresponding nucleus.</p>
+<p>The sum of the masses of a core-Drude pair should be the mass of the
+initial (unsplit) atom, (m_C + m_D = m).  The sum of their charges
+should be the charge of the initial (unsplit) atom, (q_C + q_D = q).
 A harmonic potential between the core and Drude partners should be
-present, with force constant \(k_D\) and an equilibrium distance of
-zero. The (half-)stiffness of the <A HREF = "bond_harmonic.html">harmonic bond</A>
-\(K_D = k_D/2\) and the Drude charge \(q_D\) are related to the atom
-polarizability \(\alpha\) by
-</P>
-<P>\begin{equation} K_D = \frac 1 2\, \frac {q_D^2} \alpha
-\end{equation}
-</P>
-<P>Ideally, the mass of the Drude particle should be small, and the
+present, with force constant (k_D) and an equilibrium distance of
+zero. The (half-)stiffness of the <a class="reference internal" href="bond_harmonic.html"><em>harmonic bond</em></a>
+(K_D = k_D/2) and the Drude charge (q_D) are related to the atom
+polarizability (alpha) by</p>
+<p>begin{equation} K_D = frac 1 2, frac {q_D^2} alpha
+end{equation}</p>
+<p>Ideally, the mass of the Drude particle should be small, and the
 stiffness of the harmonic bond should be large, so that the Drude
 particle remains close ot the core. The values of Drude mass, Drude
 charge, and force constant can be chosen following different
 strategies, as in the following examples of polarizable force
-fields.
-</P>
-<UL><LI><A HREF = "#Lamoureux">Lamoureux and Roux</A> suggest adopting a global
-half-stiffness, \(K_D\) = 500 kcal/(mol &Aring;<sup>2</sup>) &mdash;
-which corresponds to a force constant \(k_D\) = 4184 kJ/(mol
-&Aring;<sup>2</sup>) &mdash; for all types of core-Drude bond, a
-global mass \(m_D\) = 0.4 g/mol (or u) for all types of Drude
+fields.</p>
+<ul class="simple">
+<li><a class="reference internal" href="#lamoureux"><span>Lamoureux and Roux</span></a> suggest adopting a global
+half-stiffness, (K_D) = 500 kcal/(mol &amp;Aring;&lt;sup&gt;2&lt;/sup&gt;) &amp;mdash;
+which corresponds to a force constant (k_D) = 4184 kJ/(mol
+&amp;Aring;&lt;sup&gt;2&lt;/sup&gt;) &amp;mdash; for all types of core-Drude bond, a
+global mass (m_D) = 0.4 g/mol (or u) for all types of Drude
 particle, and to calculate the Drude charges for individual atom types
 from the atom polarizabilities using equation (1). This choice is
-followed in the polarizable CHARMM force field. 
-
-<LI><A HREF = "#Schroeder">Schroeder and Steinhauser</A> suggest adopting a global
-charge \(q_D\) = -1.0e and a global mass \(m_D\) = 0.1 g/mol (or u)
+followed in the polarizable CHARMM force field.</li>
+<li><a class="reference internal" href="#schroeder"><span>Schroeder and Steinhauser</span></a> suggest adopting a global
+charge (q_D) = -1.0e and a global mass (m_D) = 0.1 g/mol (or u)
 for all Drude particles, and to calculate the force constant for each
 type of core-Drude bond from equation (1). The timesteps used by these
 authors are between 0.5 and 2 fs, with the degrees of freedom of the
 Drude oscillators kept cold at 1 K. In both these force fields
-hydrogen atoms are treated as non-polarizable. 
-</UL>
-<P>The motion of of the Drude particles can be calculated by minimizing
+hydrogen atoms are treated as non-polarizable.</li>
+</ul>
+<p>The motion of of the Drude particles can be calculated by minimizing
 the energy of the induced dipoles at each timestep, by an interative,
 self-consistent procedure. The Drude particles can be massless and
 therefore do not contribute to the kinetic energy. However, the
@@ -75,215 +176,203 @@ decouple the degrees of freedom associated with the Drude oscillators
 from those of the normal atoms. Thermalizing the Drude dipoles at
 temperatures comparable to the rest of the simulation leads to several
 problems (kinetic energy transfer, very short timestep, etc.), which
-can be remediated by the "cold Drude" technique (<A HREF = "#Lamoureux">Lamoureux and
-Roux</A>).
-</P>
-<P>Two closely related models are used to represent polarization through
-"charges on a spring": the core-shell model and the Drude
+can be remediated by the &#8220;cold Drude&#8221; technique (<a class="reference internal" href="#lamoureux"><span>Lamoureux and Roux</span></a>).</p>
+<p>Two closely related models are used to represent polarization through
+&#8220;charges on a spring&#8221;: the core-shell model and the Drude
 model. Although the basic idea is the same, the core-shell model is
 normally used for ionic/crystalline materials, whereas the Drude model
 is normally used for molecular systems and fluid states. In ionic
 crystals the symmetry around each ion and the distance between them
 are such that the core-shell model is sufficiently stable. But to be
 applicable to molecular/covalent systems the Drude model includes two
-important features:
-</P>
-<OL><LI>The possibility to thermostat the additional degrees of freedom
-associated with the induced dipoles at very low temperature, in terms
+important features:</p>
+<ol class="arabic simple">
+<li>The possibility to thermostat the additional degrees of freedom</li>
+</ol>
+<blockquote>
+<div>associated with the induced dipoles at very low temperature, in terms
 of the reduced coordinates of the Drude particles with respect to
 their cores. This makes the trajectory close to that of relaxed
-induced dipoles. 
-
-<LI>The Drude dipoles on covalently bonded atoms interact too strongly
+induced dipoles.</div></blockquote>
+<ol class="arabic simple">
+<li>The Drude dipoles on covalently bonded atoms interact too strongly
 due to the short distances, so an atom may capture the Drude particle
 (shell) of a neighbor, or the induced dipoles within the same molecule
 may align too much.  To avoid this, damping at short of the
 interactions between the point charges composing the induced dipole
-can be done by <A HREF = "#Thole">Thole</A> functions. 
-</OL>
-<HR>
-
-<P><B>Preparation of the data file</B>
-</P>
-<P>The data file is similar to a standard LAMMPS data file for
-<I>atom_style full</I>.  The DPs and the <I>harmonic bonds</I> connecting them
-to their DC should appear in the data file as normal atoms and bonds.
-</P>
-<P>You can use the <I>polarizer</I> tool (Python script distributed with the
+can be done by <a class="reference internal" href="#thole"><span>Thole</span></a> functions.</li>
+</ol>
+<hr class="docutils" />
+<p><strong>Preparation of the data file</strong></p>
+<p>The data file is similar to a standard LAMMPS data file for
+<em>atom_style full</em>.  The DPs and the <em>harmonic bonds</em> connecting them
+to their DC should appear in the data file as normal atoms and bonds.</p>
+<p>You can use the <em>polarizer</em> tool (Python script distributed with the
 USER-DRUDE package) to convert a non-polarizable data file (here
-<I>data.102494.lmp</I>) to a polarizable data file (<I>data-p.lmp</I>)
-</P>
-<PRE>polarizer -q -f phenol.dff data.102494.lmp data-p.lmp 
-</PRE>
-<P>This will automatically insert the new atoms and bonds.
+<em>data.102494.lmp</em>) to a polarizable data file (<em>data-p.lmp</em>)</p>
+<div class="highlight-python"><div class="highlight"><pre>polarizer -q -f phenol.dff data.102494.lmp data-p.lmp
+</pre></div>
+</div>
+<p>This will automatically insert the new atoms and bonds.
 The masses and charges of DCs and DPs are computed
-from <I>phenol.dff</I>, as well as the DC-DP bond constants.  The file
-<I>phenol.dff</I> contains the polarizabilities of the atom types
-and the mass of the Drude particles, for instance:
-</P>
-<PRE># units: kJ/mol, A, deg
+from <em>phenol.dff</em>, as well as the DC-DP bond constants.  The file
+<em>phenol.dff</em> contains the polarizabilities of the atom types
+and the mass of the Drude particles, for instance:</p>
+<div class="highlight-python"><div class="highlight"><pre># units: kJ/mol, A, deg
 # kforce is in the form k/2 r_D^2
 # type  m_D/u   q_D/e    k_D   alpha/A3  thole
 OH      0.4    -1.0    4184.0   0.63     0.67
 CA      0.4    -1.0    4184.0   1.36     2.51
-CAI     0.4    -1.0    4184.0   1.09     2.51 
-</PRE>
-<P>The hydrogen atoms are absent from this file, so they will be treated
+CAI     0.4    -1.0    4184.0   1.09     2.51
+</pre></div>
+</div>
+<p>The hydrogen atoms are absent from this file, so they will be treated
 as non-polarizable atoms.  In the non-polarizable data file
-<I>data.102494.lmp</I>, atom names corresponding to the atom type numbers
-have to be specified as comments at the end of lines of the <I>Masses</I>
+<em>data.102494.lmp</em>, atom names corresponding to the atom type numbers
+have to be specified as comments at the end of lines of the <em>Masses</em>
 section.  You probably need to edit it to add these names. It should
-look like
-</P>
-<PRE>Masses 
-</PRE>
-<PRE>1 12.011 # CAI
+look like</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">Masses</span>
+</pre></div>
+</div>
+<div class="highlight-python"><div class="highlight"><pre>1 12.011 # CAI
 2 12.011 # CA
 3 15.999 # OH
 4 1.008  # HA
-5 1.008  # HO 
-</PRE>
-<HR>
-
-<P><B>Basic input file</B>
-</P>
-<P>The atom style should be set to (or derive from) <I>full</I>, so that you
-can define atomic charges and molecular bonds, angles, dihedrals...
-</P>
-<P>The <I>polarizer</I> tool also outputs certain lines related to the input
+5 1.008  # HO
+</pre></div>
+</div>
+<hr class="docutils" />
+<p><strong>Basic input file</strong></p>
+<p>The atom style should be set to (or derive from) <em>full</em>, so that you
+can define atomic charges and molecular bonds, angles, dihedrals...</p>
+<p>The <em>polarizer</em> tool also outputs certain lines related to the input
 script (the use of these lines will be explained below).  In order for
 LAMMPS to recognize that you are using Drude oscillators, you should
-use the fix <I>drude</I>. The command is
-</P>
-<PRE>fix DRUDE all drude C C C N N D D D 
-</PRE>
-<P>The N, C, D following the <I>drude</I> keyword have the following meaning:
+use the fix <em>drude</em>. The command is</p>
+<div class="highlight-python"><div class="highlight"><pre>fix DRUDE all drude C C C N N D D D
+</pre></div>
+</div>
+<p>The N, C, D following the <em>drude</em> keyword have the following meaning:
 There is one tag for each atom type. This tag is C for DCs, D for DPs
 and N for non-polarizable atoms.  Here the atom types 1 to 3 (C and O
 atoms) are DC, atom types 4 and 5 (H atoms) are non-polarizable and
-the atom types 6 to 8 are the newly created DPs.
-</P>
-<P>By recognizing the fix <I>drude</I>, LAMMPS will find and store matching
+the atom types 6 to 8 are the newly created DPs.</p>
+<p>By recognizing the fix <em>drude</em>, LAMMPS will find and store matching
 DC-DP pairs and will treat DP as equivalent to their DC in the
-<I>special bonds</I> relations.  It may be necessary to extend the space
+<em>special bonds</em> relations.  It may be necessary to extend the space
 for storing such special relations.  In this case extra space should
-be reserved by using the <I>extra</I> keyword of the <I>special_bonds</I>
+be reserved by using the <em>extra</em> keyword of the <em>special_bonds</em>
 command.  With our phenol, there is 1 more special neighbor for which
 space is required.  Otherwise LAMMPS crashes and gives the required
-value.
-</P>
-<PRE>special_bonds lj/coul 0.0 0.0 0.5 extra 1 
-</PRE>
-<P>Let us assume we want to run a simple NVT simulation at 300 K.  Note
+value.</p>
+<div class="highlight-python"><div class="highlight"><pre>special_bonds lj/coul 0.0 0.0 0.5 extra 1
+</pre></div>
+</div>
+<p>Let us assume we want to run a simple NVT simulation at 300 K.  Note
 that Drude oscillators need to be thermalized at a low temperature in
 order to approximate a self-consistent field (SCF), therefore it is not
 possible to simulate an NVE ensemble with this package.  Since dipoles
-are approximated by a charged DC-DP pair, the <I>pair_style</I> must
-include Coulomb interactions, for instance <I>lj/cut/coul/long</I> with
-<I>kspace_style pppm</I>. For example, with a cutoff of 10. and a precision
-1.e-4:
-</P>
-<PRE>pair_style lj/cut/coul/long 10.0
-kspace_style pppm 1.0e-4 
-</PRE>
-<P>As compared to the non-polarizable input file, <I>pair_coeff</I> lines need
+are approximated by a charged DC-DP pair, the <em>pair_style</em> must
+include Coulomb interactions, for instance <em>lj/cut/coul/long</em> with
+<em>kspace_style pppm</em>. For example, with a cutoff of 10. and a precision
+1.e-4:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_style lj/cut/coul/long 10.0
+kspace_style pppm 1.0e-4
+</pre></div>
+</div>
+<p>As compared to the non-polarizable input file, <em>pair_coeff</em> lines need
 to be added for the DPs.  Since the DPs have no Lennard-Jones
-interactions, their <I>epsilon</I> is 0. so the only <I>pair_coeff</I> line
-that needs to be added is
-</P>
-<PRE>pair_coeff * 6* 0.0 0.0 # All-DPs 
-</PRE>
-<P>Now for the thermalization, the simplest choice is to use the <A HREF = "fix_langevin_drude.html">fix
-langevin/drude</A>.
-</P>
-<PRE>fix LANG all langevin/drude 300. 100 12435 1. 20 13977 
-</PRE>
-<P>This applies a Langevin thermostat at temperature 300. to the centers
+interactions, their <em>epsilon</em> is 0. so the only <em>pair_coeff</em> line
+that needs to be added is</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff * 6* 0.0 0.0 # All-DPs
+</pre></div>
+</div>
+<p>Now for the thermalization, the simplest choice is to use the <a class="reference internal" href="fix_langevin_drude.html"><em>fix langevin/drude</em></a>.</p>
+<div class="highlight-python"><div class="highlight"><pre>fix LANG all langevin/drude 300. 100 12435 1. 20 13977
+</pre></div>
+</div>
+<p>This applies a Langevin thermostat at temperature 300. to the centers
 of mass of the DC-DP pairs, with relaxation time 100 and with random
 seed 12345.  This fix applies also a Langevin thermostat at temperature
 1. to the relative motion of the DPs around their DCs, with relaxation
 time 20 and random seed 13977.  Only the DCs and non-polarizable
-atoms need to be in this fix's group.  LAMMPS will thermostate the DPs
+atoms need to be in this fix&#8217;s group.  LAMMPS will thermostate the DPs
 together with their DC.  For this, ghost atoms need to know their
-velocities. Thus you need to add the following command:
-</P>
-<PRE>comm_modify vel yes 
-</PRE>
-<P>In order to avoid that the center of mass of the whole system
+velocities. Thus you need to add the following command:</p>
+<div class="highlight-python"><div class="highlight"><pre>comm_modify vel yes
+</pre></div>
+</div>
+<p>In order to avoid that the center of mass of the whole system
 drifts due to the random forces of the Langevin thermostat on DCs, you
-can add the <I>zero yes</I> option at the end of the fix line.
-</P>
-<P>If the fix <I>shake</I> is used to constrain the C-H bonds, it should be
-invoked after the fix <I>langevin/drude</I> for more accuracy.
-</P>
-<PRE>fix SHAKE ATOMS shake 0.0001 20 0 t 4 5 
-</PRE>
-<P>IMPORTANT NOTE: The group of the fix <I>shake</I> must not include the DPs.
-If the group <I>ATOMS</I> is defined by non-DPs atom types, you could use
-</P>
-<P>Since the fix <I>langevin/drude</I> does not perform time integration (just
+can add the <em>zero yes</em> option at the end of the fix line.</p>
+<p>If the fix <em>shake</em> is used to constrain the C-H bonds, it should be
+invoked after the fix <em>langevin/drude</em> for more accuracy.</p>
+<div class="highlight-python"><div class="highlight"><pre>fix SHAKE ATOMS shake 0.0001 20 0 t 4 5
+</pre></div>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The group of the fix <em>shake</em> must not include the DPs.
+If the group <em>ATOMS</em> is defined by non-DPs atom types, you could use</p>
+</div>
+<p>Since the fix <em>langevin/drude</em> does not perform time integration (just
 modification of forces but no position/velocity updates), the fix
-<I>nve</I> should be used in conjunction.
-</P>
-<PRE>fix NVE all nve 
-</PRE>
-<P>Finally, do not forget to update the atom type elements if you use
-them in a <I>dump_modify ... element ...</I> command, by adding the element
-type of the DPs. Here for instance
-</P>
-<PRE>dump DUMP all custom 10 dump.lammpstrj id mol type element x y z ix iy iz
-dump_modify DUMP element C C O H H D D D 
-</PRE>
-<P>The input file should now be ready for use!
-</P>
-<P>You will notice that the global temperature <I>thermo_temp</I> computed by
+<em>nve</em> should be used in conjunction.</p>
+<div class="highlight-python"><div class="highlight"><pre>fix NVE all nve
+</pre></div>
+</div>
+<p>Finally, do not forget to update the atom type elements if you use
+them in a <em>dump_modify ... element ...</em> command, by adding the element
+type of the DPs. Here for instance</p>
+<div class="highlight-python"><div class="highlight"><pre>dump DUMP all custom 10 dump.lammpstrj id mol type element x y z ix iy iz
+dump_modify DUMP element C C O H H D D D
+</pre></div>
+</div>
+<p>The input file should now be ready for use!</p>
+<p>You will notice that the global temperature <em>thermo_temp</em> computed by
 LAMMPS is not 300. K as wanted.  This is because LAMMPS treats DPs as
 standard atoms in his default compute.  If you want to output the
 temperatures of the DC-DP pair centers of mass and of the DPs relative
-to their DCs, you should use the <A HREF = "compute_temp_drude.html">compute
-temp_drude</A>
-</P>
-<PRE>compute TDRUDE all temp/drude 
-</PRE>
-<P>And then output the correct temperatures of the Drude oscillators
-using <I>thermo_style custom</I> with respectively <I>c_TDRUDE[1]</I> and
-<I>c_TDRUDE[2]</I>. These should be close to 300.0 and 1.0 on average.
-</P>
-<PRE>thermo_style custom step temp c_TDRUDE[1] c_TDRUDE[2] 
-</PRE>
-<HR>
-
-<P><B>Thole screening</B>
-</P>
-<P>Dipolar interactions represented by point charges on springs may not
+to their DCs, you should use the <a class="reference internal" href="compute_temp_drude.html"><em>compute temp_drude</em></a></p>
+<div class="highlight-python"><div class="highlight"><pre>compute TDRUDE all temp/drude
+</pre></div>
+</div>
+<p>And then output the correct temperatures of the Drude oscillators
+using <em>thermo_style custom</em> with respectively <em>c_TDRUDE[1]</em> and
+<em>c_TDRUDE[2]</em>. These should be close to 300.0 and 1.0 on average.</p>
+<div class="highlight-python"><div class="highlight"><pre>thermo_style custom step temp c_TDRUDE[1] c_TDRUDE[2]
+</pre></div>
+</div>
+<hr class="docutils" />
+<p><strong>Thole screening</strong></p>
+<p>Dipolar interactions represented by point charges on springs may not
 be stable, for example if the atomic polarizability is too high for
 instance, a DP can escape from its DC and be captured by another DC,
 which makes the force and energy diverge and the simulation
 crash. Even without reaching this extreme case, the correlation
 between nearby dipoles on the same molecule may be exagerated.  Often,
 special bond relations prevent bonded neighboring atoms to see the
-charge of each other's DP, so that the problem does not always appear.
+charge of each other&#8217;s DP, so that the problem does not always appear.
 It is possible to use screened dipole dipole interactions by using the
-<A HREF = "pair_thole.html"><I>pair_style thole</I></A>.  This is implemented as a
+<a class="reference internal" href="pair_thole.html"><em>*pair_style thole*</em></a>.  This is implemented as a
 correction to the Coulomb pair_styles, which dampens at short distance
 the interactions between the charges representing the induced dipoles.
-It is to be used as <I>hybrid/overlay</I> with any standard <I>coul</I> pair
-style.  In our example, we would use
-</P>
-<PRE>pair_style hybrid/overlay lj/cut/coul/long 10.0 thole 2.6 10.0 
-</PRE>
-<P>This tells LAMMPS that we are using two pair_styles.  The first one is
-as above (<I>lj/cut/coul/long 10.0</I>).  The second one is a <I>thole</I>
-pair_style with default screening factor 2.6 (<A HREF = "#Noskov">Noskov</A>) and
-cutoff 10.0.
-</P>
-<P>Since <I>hybrid/overlay</I> does not support mixing rules, the interaction
-coefficients of all the pairs of atom types with i < j should be
-explicitly defined.  The output of the <I>polarizer</I> script can be used
-to complete the <I>pair_coeff</I> section of the input file.  In our
-example, this will look like:
-</P>
-<PRE>pair_coeff    1    1 lj/cut/coul/long    0.0700   3.550
+It is to be used as <em>hybrid/overlay</em> with any standard <em>coul</em> pair
+style.  In our example, we would use</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_style hybrid/overlay lj/cut/coul/long 10.0 thole 2.6 10.0
+</pre></div>
+</div>
+<p>This tells LAMMPS that we are using two pair_styles.  The first one is
+as above (<em>lj/cut/coul/long 10.0</em>).  The second one is a <em>thole</em>
+pair_style with default screening factor 2.6 (<a class="reference internal" href="#noskov"><span>Noskov</span></a>) and
+cutoff 10.0.</p>
+<p>Since <em>hybrid/overlay</em> does not support mixing rules, the interaction
+coefficients of all the pairs of atom types with i &lt; j should be
+explicitly defined.  The output of the <em>polarizer</em> script can be used
+to complete the <em>pair_coeff</em> section of the input file.  In our
+example, this will look like:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff    1    1 lj/cut/coul/long    0.0700   3.550
 pair_coeff    1    2 lj/cut/coul/long    0.0700   3.550
 pair_coeff    1    3 lj/cut/coul/long    0.1091   3.310
 pair_coeff    1    4 lj/cut/coul/long    0.0458   2.985
@@ -315,153 +404,192 @@ pair_coeff    6    7 thole   1.218   2.510
 pair_coeff    6    8 thole   0.829   1.590
 pair_coeff    7    7 thole   1.360   2.510
 pair_coeff    7    8 thole   0.926   1.590
-pair_coeff    8    8 thole   0.630   0.670 
-</PRE>
-<P>For the <I>thole</I> pair style the coefficients are 
-</P>
-<OL><LI>the atom polarizability in units of cubic length 
-
-<LI>the screening factor of the Thole function (optional, default value
-specified by the pair_style command) 
-
-<LI>the cutoff (optional, default value defined by the pair_style command)
-
-</OL>
-<P>The special neighbors have charge-charge and charge-dipole
-interactions screened by the <I>coul</I> factors of the <I>special_bonds</I>
+pair_coeff    8    8 thole   0.630   0.670
+</pre></div>
+</div>
+<p>For the <em>thole</em> pair style the coefficients are</p>
+<ol class="arabic simple">
+<li>the atom polarizability in units of cubic length</li>
+<li>the screening factor of the Thole function (optional, default value
+specified by the pair_style command)</li>
+</ol>
+<ul class="simple">
+<li>the cutoff (optional, default value defined by the pair_style command)</li>
+</ul>
+<p>The special neighbors have charge-charge and charge-dipole
+interactions screened by the <em>coul</em> factors of the <em>special_bonds</em>
 command (0.0, 0.0, and 0.5 in the example above).  Without using the
-pair_style <I>thole</I>, dipole-dipole interactions are screened by the
-same factor.  By using the pair_style <I>thole</I>, dipole-dipole
-interactions are screened by Thole's function, whatever their special
+pair_style <em>thole</em>, dipole-dipole interactions are screened by the
+same factor.  By using the pair_style <em>thole</em>, dipole-dipole
+interactions are screened by Thole&#8217;s function, whatever their special
 relationship (except within each DC-DP pair of course).  Consider for
-example 1-2 neighbors: using the pair_style <I>thole</I>, their dipoles
-will see each other (despite the <I>coul</I> factor being 0.) and the
-interactions between these dipoles will be damped by Thole's function.
-</P>
-<HR>
-
-<P><B>Thermostats and barostats</B>
-</P>
-<P>Using a Nose-Hoover barostat with the <I>langevin/drude</I> thermostat is
-straightforward using fix <I>nph</I> instead of <I>nve</I>.  For example:
-</P>
-<PRE>fix NPH all nph iso 1. 1. 500 
-</PRE>
-<P>It is also possible to use a Nose-Hoover instead of a Langevin
-thermostat.  This requires to use <A HREF = "fix_drude_transform.html"><I>fix
-drude/transform</I></A> just before and after the
-time intergation fixes.  The <I>fix drude/transform/direct</I> converts the
+example 1-2 neighbors: using the pair_style <em>thole</em>, their dipoles
+will see each other (despite the <em>coul</em> factor being 0.) and the
+interactions between these dipoles will be damped by Thole&#8217;s function.</p>
+<hr class="docutils" />
+<p><strong>Thermostats and barostats</strong></p>
+<p>Using a Nose-Hoover barostat with the <em>langevin/drude</em> thermostat is
+straightforward using fix <em>nph</em> instead of <em>nve</em>.  For example:</p>
+<div class="highlight-python"><div class="highlight"><pre>fix NPH all nph iso 1. 1. 500
+</pre></div>
+</div>
+<p>It is also possible to use a Nose-Hoover instead of a Langevin
+thermostat.  This requires to use <a class="reference internal" href="fix_drude_transform.html"><em>*fix drude/transform*</em></a> just before and after the
+time intergation fixes.  The <em>fix drude/transform/direct</em> converts the
 atomic masses, positions, velocities and forces into a reduced
 representation, where the DCs transform into the centers of mass of
 the DC-DP pairs and the DPs transform into their relative position
-with respect to their DC. The <I>fix drude/transform/inverse</I> performs
+with respect to their DC. The <em>fix drude/transform/inverse</em> performs
 the reverse transformation.  For a NVT simulation, with the DCs and
-atoms at 300 K and the DPs at 1 K relative to their DC one would use
-</P>
-<PRE>fix DIRECT all drude/transform/direct
+atoms at 300 K and the DPs at 1 K relative to their DC one would use</p>
+<div class="highlight-python"><div class="highlight"><pre>fix DIRECT all drude/transform/direct
 fix NVT1 ATOMS nvt temp 300. 300. 100
 fix NVT2 DRUDES nvt temp 1. 1. 20
-fix INVERSE all drude/transform/inverse 
-</PRE>
-<P>For our phenol example, the groups would be defined as
-</P>
-<PRE>group ATOMS  type 1 2 3 4 5 # DCs and non-polarizable atoms
+fix INVERSE all drude/transform/inverse
+</pre></div>
+</div>
+<p>For our phenol example, the groups would be defined as</p>
+<div class="highlight-python"><div class="highlight"><pre>group ATOMS  type 1 2 3 4 5 # DCs and non-polarizable atoms
 group CORES  type 1 2 3     # DCs
-group DRUDES type 6 7 8     # DPs 
-</PRE>
-<P>Note that with the fixes <I>drude/transform</I>, it is not required to
-specify <I>comm_modify vel yes</I> because the fixes do it anyway (several
+group DRUDES type 6 7 8     # DPs
+</pre></div>
+</div>
+<p>Note that with the fixes <em>drude/transform</em>, it is not required to
+specify <em>comm_modify vel yes</em> because the fixes do it anyway (several
 times and for the forces also).  To avoid the flying ice cube artifact
-<A HREF = "#Lamoureux">(Lamoureux)</A>, where the atoms progressively freeze and the
-center of mass of the whole system drifts faster and faster, the <I>fix
-momentum</I> can be used. For instance:
-</P>
-<PRE>fix MOMENTUM all momentum 100 linear 1 1 1 
-</PRE>
-<P>It is a bit more tricky to run a NPT simulation with Nose-Hoover
+<a class="reference internal" href="#lamoureux"><span>(Lamoureux)</span></a>, where the atoms progressively freeze and the
+center of mass of the whole system drifts faster and faster, the <em>fix
+momentum</em> can be used. For instance:</p>
+<div class="highlight-python"><div class="highlight"><pre>fix MOMENTUM all momentum 100 linear 1 1 1
+</pre></div>
+</div>
+<p>It is a bit more tricky to run a NPT simulation with Nose-Hoover
 barostat and thermostat.  First, the volume should be integrated only
-once. So the fix for DCs and atoms should be <I>npt</I> while the fix for
-DPs should be <I>nvt</I> (or vice versa).  Second, the <I>fix npt</I> computes a
+once. So the fix for DCs and atoms should be <em>npt</em> while the fix for
+DPs should be <em>nvt</em> (or vice versa).  Second, the <em>fix npt</em> computes a
 global pressure and thus a global temperature whatever the fix group.
 We do want the pressure to correspond to the whole system, but we want
 the temperature to correspond to the fix group only.  We must then use
-the <I>fix_modify</I> command for this.  In the end, the block of
-instructions for thermostating and barostating will look like
-</P>
-<PRE>compute TATOMS ATOMS temp
+the <em>fix_modify</em> command for this.  In the end, the block of
+instructions for thermostating and barostating will look like</p>
+<div class="highlight-python"><div class="highlight"><pre>compute TATOMS ATOMS temp
 fix DIRECT all drude/transform/direct
 fix NPT ATOMS npt temp 300. 300. 100 iso 1. 1. 500
 fix_modify NPT temp TATOMS press thermo_press
 fix NVT DRUDES nvt temp 1. 1. 20
-fix INVERSE all drude/transform/inverse 
-</PRE>
-<HR>
-
-<P><B>Rigid bodies</B>
-</P>
-<P>You may want to simulate molecules as rigid bodies (but polarizable).
-Common cases are water models such as <A HREF = "#SWM4-NDP">SWM4-NDP</A>, which is a
+fix INVERSE all drude/transform/inverse
+</pre></div>
+</div>
+<hr class="docutils" />
+<p><strong>Rigid bodies</strong></p>
+<p>You may want to simulate molecules as rigid bodies (but polarizable).
+Common cases are water models such as <a class="reference internal" href="#swm4-ndp"><span>SWM4-NDP</span></a>, which is a
 kind of polarizable TIP4P water.  The rigid bodies and the DPs should
 be integrated separately, even with the Langevin thermostat.  Let us
-review the different thermostats and ensemble combinations.
-</P>
-<P>NVT ensemble using Langevin thermostat:
-</P>
-<PRE>comm_modify vel yes
+review the different thermostats and ensemble combinations.</p>
+<p>NVT ensemble using Langevin thermostat:</p>
+<div class="highlight-python"><div class="highlight"><pre>comm_modify vel yes
 fix LANG all langevin/drude 300. 100 12435 1. 20 13977
 fix RIGID ATOMS rigid/nve/small molecule
-fix NVE DRUDES nve 
-</PRE>
-<P>NVT ensemble using Nose-Hoover thermostat:
-</P>
-<PRE>fix DIRECT all drude/transform/direct
+fix NVE DRUDES nve
+</pre></div>
+</div>
+<p>NVT ensemble using Nose-Hoover thermostat:</p>
+<div class="highlight-python"><div class="highlight"><pre>fix DIRECT all drude/transform/direct
 fix RIGID ATOMS rigid/nvt/small molecule temp 300. 300. 100
 fix NVT DRUDES nvt temp 1. 1. 20
-fix INVERSE all drude/transform/inverse 
-</PRE>
-<P>NPT ensemble with Langevin thermostat:
-</P>
-<PRE>comm_modify vel yes
+fix INVERSE all drude/transform/inverse
+</pre></div>
+</div>
+<p>NPT ensemble with Langevin thermostat:</p>
+<div class="highlight-python"><div class="highlight"><pre>comm_modify vel yes
 fix LANG all langevin/drude 300. 100 12435 1. 20 13977
 fix RIGID ATOMS rigid/nph/small molecule iso 1. 1. 500
-fix NVE DRUDES nve 
-</PRE>
-<P>NPT ensemble using Nose-Hoover thermostat:
-</P>
-<PRE>compute TATOM ATOMS temp
+fix NVE DRUDES nve
+</pre></div>
+</div>
+<p>NPT ensemble using Nose-Hoover thermostat:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute TATOM ATOMS temp
 fix DIRECT all drude/transform/direct
 fix RIGID ATOMS rigid/npt/small molecule temp 300. 300. 100 iso 1. 1. 500
 fix_modify RIGID temp TATOM press thermo_press
 fix NVT DRUDES nvt temp 1. 1. 20
-fix INVERSE all drude/transform/inverse 
-</PRE>
-<HR>
+fix INVERSE all drude/transform/inverse
+</pre></div>
+</div>
+<hr class="docutils" />
+<p id="lamoureux"><strong>(Lamoureux)</strong> Lamoureux and Roux, J Chem Phys, 119, 3025-3039 (2003)</p>
+<p id="schroeder"><strong>(Schroeder)</strong>  Schr&amp;ouml;der and Steinhauser, J Chem Phys, 133,
+154511 (2010).</p>
+<dl class="docutils" id="jiang">
+<dt><strong>(Jiang)</strong> Jiang, Hardy, Phillips, MacKerell, Schulten, and Roux,</dt>
+<dd>J Phys Chem Lett, 2, 87-92 (2011).</dd>
+</dl>
+<p id="thole"><strong>(Thole)</strong> Chem Phys, 59, 341 (1981).</p>
+<p id="noskov"><strong>(Noskov)</strong> Noskov, Lamoureux and Roux, J Phys Chem B, 109, 6705 (2005).</p>
+<p id="swm4-ndp"><strong>(SWM4-NDP)</strong> Lamoureux, Harder, Vorobyov, Roux, MacKerell, Chem Phys
+Let, 418, 245-249 (2006)</p>
 
-<A NAME = "Lamoureux"></A>
 
-<P><B>(Lamoureux)</B> Lamoureux and Roux, J Chem Phys, 119, 3025-3039 (2003)
-</P>
-<A NAME = "Schroeder"></A>
+           </div>
+          </div>
+          <footer>
+  
 
-<P><B>(Schroeder)</B>  Schr&ouml;der and Steinhauser, J Chem Phys, 133,
-154511 (2010).
-</P>
-<A NAME = "Jiang"></A>
+  <hr/>
 
-<P><B>(Jiang)</B> Jiang, Hardy, Phillips, MacKerell, Schulten, and Roux, 
- J Phys Chem Lett, 2, 87-92 (2011).
-</P>
-<A NAME = "Thole"></A>
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
 
-<P><B>(Thole)</B> Chem Phys, 59, 341 (1981).
-</P>
-<A NAME = "Noskov"></A>
+</footer>
 
-<P><B>(Noskov)</B> Noskov, Lamoureux and Roux, J Phys Chem B, 109, 6705 (2005).
-</P>
-<A NAME = "SWM4-NDP"></A>
+        </div>
+      </div>
 
-<P><B>(SWM4-NDP)</B> Lamoureux, Harder, Vorobyov, Roux, MacKerell, Chem Phys
-Let, 418, 245-249 (2006)
-</P>
-</HTML>
+    </section>
+
+  </div>
+  
+
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+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
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\ No newline at end of file
diff --git a/doc/uncompute.html b/doc/uncompute.html
index 8487f4aac6..9b8a0d30b9 100644
--- a/doc/uncompute.html
+++ b/doc/uncompute.html
@@ -1,39 +1,225 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
+      
+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>uncompute command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>uncompute compute-ID 
-</PRE>
-<UL><LI>compute-ID = ID of a previously defined compute 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>uncompute 2
-uncompute lower-boundary 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Delete a compute that was previously defined with a <A HREF = "compute.html">compute</A>
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>uncompute command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="uncompute-command">
+<span id="index-0"></span><h1>uncompute command<a class="headerlink" href="#uncompute-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>uncompute compute-ID
+</pre></div>
+</div>
+<ul class="simple">
+<li>compute-ID = ID of a previously defined compute</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>uncompute 2
+uncompute lower-boundary
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Delete a compute that was previously defined with a <a class="reference internal" href="compute.html"><em>compute</em></a>
 command.  This also wipes out any additional changes made to the compute
-via the <A HREF = "compute_modify.html">compute_modify</A> command.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "compute.html">compute</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+via the <a class="reference internal" href="compute_modify.html"><em>compute_modify</em></a> command.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="compute.html"><em>compute</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
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+  
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+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
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\ No newline at end of file
diff --git a/doc/undump.html b/doc/undump.html
index 246fe03756..28bd3fc753 100644
--- a/doc/undump.html
+++ b/doc/undump.html
@@ -1,38 +1,224 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
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+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
+  <title>undump command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
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+  
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+  
+  
+    
+
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+
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+  
+    <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
+  
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+    <link rel="stylesheet" href="_static/sphinxcontrib-images/LightBox2/lightbox2/css/lightbox.css" type="text/css" />
+  
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+  
+    <link rel="top" title="LAMMPS 15 May 2015 version documentation" href="index.html"/> 
+
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+  <script src="_static/js/modernizr.min.js"></script>
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+</head>
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+
+    
+    <nav data-toggle="wy-nav-shift" class="wy-nav-side">
+      <div class="wy-side-nav-search">
+        
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+        
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+        </a>
+
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+<div role="search">
+  <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
+    <input type="text" name="q" placeholder="Search docs" />
+    <input type="hidden" name="check_keywords" value="yes" />
+    <input type="hidden" name="area" value="default" />
+  </form>
+</div>
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+      </div>
+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
+
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+      <nav class="wy-nav-top" role="navigation" aria-label="top navigation">
+        <i data-toggle="wy-nav-top" class="fa fa-bars"></i>
+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>undump command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="undump-command">
+<span id="index-0"></span><h1>undump command<a class="headerlink" href="#undump-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>undump dump-ID
+</pre></div>
+</div>
+<ul class="simple">
+<li>dump-ID = ID of previously defined dump</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>undump mine
+undump 2
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Turn off a previously defined dump so that it is no longer active.
+This closes the file associated with the dump.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dump.html"><em>dump</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
 
 
-<HR>
+           </div>
+          </div>
+          <footer>
+  
 
-<H3>undump command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>undump dump-ID 
-</PRE>
-<UL><LI>dump-ID = ID of previously defined dump 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>undump mine
-undump 2 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Turn off a previously defined dump so that it is no longer active.
-This closes the file associated with the dump.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dump.html">dump</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
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+
+        </div>
+      </div>
+
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+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
+            FILE_SUFFIX:'.html',
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+        };
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\ No newline at end of file
diff --git a/doc/unfix.html b/doc/unfix.html
index 2ae948c2c8..234e587340 100644
--- a/doc/unfix.html
+++ b/doc/unfix.html
@@ -1,39 +1,225 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
+  <meta charset="utf-8">
+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
+  <title>unfix command &mdash; LAMMPS 15 May 2015 version documentation</title>
+  
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+
+  
+
+  
+  
+    
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+  
+
+  
+  
+    <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
+  
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+  
+    <link rel="stylesheet" href="_static/sphinxcontrib-images/LightBox2/lightbox2/css/lightbox.css" type="text/css" />
+  
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+    <link rel="top" title="LAMMPS 15 May 2015 version documentation" href="index.html"/> 
+
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+  <script src="_static/js/modernizr.min.js"></script>
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+<body class="wy-body-for-nav" role="document">
+
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+      <div class="wy-side-nav-search">
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+    <input type="hidden" name="area" value="default" />
+  </form>
+</div>
+
+        
+      </div>
+
+      <div class="wy-menu wy-menu-vertical" data-spy="affix" role="navigation" aria-label="main navigation">
+        
+          
+          
+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
+
+          
+        
+      </div>
+      &nbsp;
+    </nav>
+
+    <section data-toggle="wy-nav-shift" class="wy-nav-content-wrap">
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+        <a href="Manual.html">LAMMPS</a>
+      </nav>
 
 
-
-
-<HR>
-
-<H3>unfix command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>unfix fix-ID 
-</PRE>
-<UL><LI>fix-ID = ID of a previously defined fix 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>unfix 2
-unfix lower-boundary 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Delete a fix that was previously defined with a <A HREF = "fix.html">fix</A>
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>unfix command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="unfix-command">
+<span id="index-0"></span><h1>unfix command<a class="headerlink" href="#unfix-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>unfix fix-ID
+</pre></div>
+</div>
+<ul class="simple">
+<li>fix-ID = ID of a previously defined fix</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>unfix 2
+unfix lower-boundary
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Delete a fix that was previously defined with a <a class="reference internal" href="fix.html"><em>fix</em></a>
 command.  This also wipes out any additional changes made to the fix
-via the <A HREF = "fix_modify.html">fix_modify</A> command.
-</P>
-<P><B>Restrictions:</B> none
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix.html">fix</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+via the <a class="reference internal" href="fix_modify.html"><em>fix_modify</em></a> command.</p>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<blockquote>
+<div>none</div></blockquote>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix.html"><em>fix</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
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-
-
-<HR>
-
-<H3>units command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>units style 
-</PRE>
-<UL><LI>style = <I>lj</I> or <I>real</I> or <I>metal</I> or <I>si</I> or <I>cgs</I> or <I>electron</I> or <I>micro</I> or <I>nano</I> 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>units metal
-units lj 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This command sets the style of units used for a simulation.  It
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>units command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="units-command">
+<span id="index-0"></span><h1>units command<a class="headerlink" href="#units-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>units style
+</pre></div>
+</div>
+<ul class="simple">
+<li>style = <em>lj</em> or <em>real</em> or <em>metal</em> or <em>si</em> or <em>cgs</em> or <em>electron</em> or <em>micro</em> or <em>nano</em></li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>units metal
+units lj
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command sets the style of units used for a simulation.  It
 determines the units of all quantities specified in the input script
 and data file, as well as quantities output to the screen, log file,
 and dump files.  Typically, this command is used at the very beginning
-of an input script.
-</P>
-<P>For all units except <I>lj</I>, LAMMPS uses physical constants from
+of an input script.</p>
+<p>For all units except <em>lj</em>, LAMMPS uses physical constants from
 www.physics.nist.gov.  For the definition of Kcal in real units,
-LAMMPS uses the thermochemical calorie = 4.184 J.
-</P>
-<P>The choice you make for units simply sets some internal conversion
+LAMMPS uses the thermochemical calorie = 4.184 J.</p>
+<p>The choice you make for units simply sets some internal conversion
 factors within LAMMPS.  This means that any simulation you perform for
 one choice of units can be duplicated with any other unit setting
-LAMMPS supports.  In this context "duplicate" means the particles will
+LAMMPS supports.  In this context &#8220;duplicate&#8221; means the particles will
 have identical trajectories and all output generated by the simulation
 will be identical.  This will be the case for some number of timesteps
 until round-off effects accumulate, since the conversion factors for
-two different unit systems are not identical to infinite precision.
-</P>
-<P>To perform the same simulation in a different set of units you must
+two different unit systems are not identical to infinite precision.</p>
+<p>To perform the same simulation in a different set of units you must
 change all the unit-based input parameters in your input script and
 other input files (data file, potential files, etc) correctly to the
 new units.  And you must correctly convert all output from the new
 units to the old units when comparing to the original results.  That
-is often not simple to do.
-</P>
-<HR>
-
-<P>For style <I>lj</I>, all quantities are unitless.  Without loss of
+is often not simple to do.</p>
+<hr class="docutils" />
+<p>For style <em>lj</em>, all quantities are unitless.  Without loss of
 generality, LAMMPS sets the fundamental quantities mass, sigma,
 epsilon, and the Boltzmann constant = 1.  The masses, distances,
 energies you specify are multiples of these fundamental values.  The
 formulas relating the reduced or unitless quantity (with an asterisk)
 to the same quantity with units is also given.  Thus you can use the
-mass & sigma & epsilon values for a specific material and convert the
-results from a unitless LJ simulation into physical quantities.
-</P>
-<UL><LI>mass = mass or m
-<LI>distance = sigma, where x* = x / sigma
-<LI>time = tau, where t* = t (epsilon / m / sigma^2)^1/2
-<LI>energy = epsilon, where E* = E / epsilon
-<LI>velocity = sigma/tau, where v* = v tau / sigma
-<LI>force = epsilon/sigma, where f* = f sigma / epsilon
-<LI>torque = epsilon, where t* = t / epsilon
-<LI>temperature = reduced LJ temperature, where T* = T Kb / epsilon
-<LI>pressure = reduced LJ pressure, where P* = P sigma^3 / epsilon
-<LI>dynamic viscosity = reduced LJ viscosity, where eta* = eta sigma^3 / epsilon / tau
-<LI>charge = reduced LJ charge, where q* = q / (4 pi perm0 sigma epsilon)^1/2
-<LI>dipole = reduced LJ dipole, moment where *mu = mu / (4 pi perm0 sigma^3 epsilon)^1/2
-<LI>electric field = force/charge, where E* = E (4 pi perm0 sigma epsilon)^1/2 sigma / epsilon 
-<LI>density = mass/volume, where rho* = rho sigma^dim 
-</UL>
-<P>Note that for LJ units, the default mode of thermodyamic output via
-the <A HREF = "thermo_style.html">thermo_style</A> command is to normalize energies
+mass &amp; sigma &amp; epsilon values for a specific material and convert the
+results from a unitless LJ simulation into physical quantities.</p>
+<ul class="simple">
+<li>mass = mass or m</li>
+<li>distance = sigma, where x* = x / sigma</li>
+<li>time = tau, where t* = t (epsilon / m / sigma^2)^1/2</li>
+<li>energy = epsilon, where E* = E / epsilon</li>
+<li>velocity = sigma/tau, where v* = v tau / sigma</li>
+<li>force = epsilon/sigma, where f* = f sigma / epsilon</li>
+<li>torque = epsilon, where t* = t / epsilon</li>
+<li>temperature = reduced LJ temperature, where T* = T Kb / epsilon</li>
+<li>pressure = reduced LJ pressure, where P* = P sigma^3 / epsilon</li>
+<li>dynamic viscosity = reduced LJ viscosity, where eta* = eta sigma^3 / epsilon / tau</li>
+<li>charge = reduced LJ charge, where q* = q / (4 pi perm0 sigma epsilon)^1/2</li>
+<li>dipole = reduced LJ dipole, moment where <a href="#id1"><span class="problematic" id="id2">*</span></a>mu = mu / (4 pi perm0 sigma^3 epsilon)^1/2</li>
+<li>electric field = force/charge, where E* = E (4 pi perm0 sigma epsilon)^1/2 sigma / epsilon</li>
+<li>density = mass/volume, where rho* = rho sigma^dim</li>
+</ul>
+<p>Note that for LJ units, the default mode of thermodyamic output via
+the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command is to normalize energies
 by the number of atoms, i.e. energy/atom.  This can be changed via the
-<A HREF = "thermo_modify.html">thermo_modify norm</A> command.
-</P>
-<P>For style <I>real</I>, these are the units:
-</P>
-<UL><LI>mass = grams/mole
-<LI>distance = Angstroms
-<LI>time = femtoseconds
-<LI>energy = Kcal/mole 
-<LI>velocity = Angstroms/femtosecond 
-<LI>force = Kcal/mole-Angstrom
-<LI>torque = Kcal/mole
-<LI>temperature = Kelvin
-<LI>pressure = atmospheres
-<LI>dynamic viscosity = Poise
-<LI>charge = multiple of electron charge (1.0 is a proton)
-<LI>dipole = charge*Angstroms
-<LI>electric field = volts/Angstrom 
-<LI>density = gram/cm^dim 
-</UL>
-<P>For style <I>metal</I>, these are the units:
-</P>
-<UL><LI>mass = grams/mole
-<LI>distance = Angstroms
-<LI>time = picoseconds
-<LI>energy = eV
-<LI>velocity = Angstroms/picosecond 
-<LI>force = eV/Angstrom
-<LI>torque = eV
-<LI>temperature = Kelvin
-<LI>pressure = bars
-<LI>dynamic viscosity = Poise
-<LI>charge = multiple of electron charge (1.0 is a proton)
-<LI>dipole = charge*Angstroms
-<LI>electric field = volts/Angstrom
-<LI>density = gram/cm^dim 
-</UL>
-<P>For style <I>si</I>, these are the units:
-</P>
-<UL><LI>mass = kilograms
-<LI>distance = meters
-<LI>time = seconds
-<LI>energy = Joules
-<LI>velocity = meters/second
-<LI>force = Newtons
-<LI>torque = Newton-meters
-<LI>temperature = Kelvin
-<LI>pressure = Pascals
-<LI>dynamic viscosity = Pascal*second
-<LI>charge = Coulombs (1.6021765e-19 is a proton)
-<LI>dipole = Coulombs*meters
-<LI>electric field = volts/meter 
-<LI>density = kilograms/meter^dim 
-</UL>
-<P>For style <I>cgs</I>, these are the units:
-</P>
-<UL><LI>mass = grams
-<LI>distance = centimeters
-<LI>time = seconds
-<LI>energy = ergs
-<LI>velocity = centimeters/second
-<LI>force = dynes
-<LI>torque = dyne-centimeters
-<LI>temperature = Kelvin
-<LI>pressure = dyne/cm^2 or barye = 1.0e-6 bars
-<LI>dynamic viscosity = Poise
-<LI>charge = statcoulombs or esu (4.8032044e-10 is a proton)
-<LI>dipole = statcoul-cm = 10^18 debye
-<LI>electric field = statvolt/cm or dyne/esu 
-<LI>density = grams/cm^dim 
-</UL>
-<P>For style <I>electron</I>, these are the units:
-</P>
-<UL><LI>mass = atomic mass units
-<LI>distance = Bohr
-<LI>time = femtoseconds
-<LI>energy = Hartrees
-<LI>velocity = Bohr/atomic time units [1.03275e-15 seconds]
-<LI>force = Hartrees/Bohr
-<LI>temperature = Kelvin
-<LI>pressure = Pascals
-<LI>charge = multiple of electron charge (1.0 is a proton)
-<LI>dipole moment = Debye
-<LI>electric field = volts/cm 
-</UL>
-<P>For style <I>micro</I>, these are the units:
-</P>
-<UL><LI>mass = picograms
-<LI>distance = micrometers
-<LI>time = microseconds
-<LI>energy = picogram-micrometer^2/microsecond^2
-<LI>velocity = micrometers/microsecond
-<LI>force = picogram-micrometer/microsecond^2
-<LI>torque = picogram-micrometer^2/microsecond^2
-<LI>temperature = Kelvin
-<LI>pressure = picogram/(micrometer-microsecond^2)
-<LI>dynamic viscosity = picogram/(micrometer-microsecond)
-<LI>charge = picocoulombs (1.6021765e-7 is a proton)
-<LI>dipole = picocoulomb-micrometer
-<LI>electric field = volt/micrometer 
-<LI>density = picograms/micrometer^dim 
-</UL>
-<P>For style <I>nano</I>, these are the units:
-</P>
-<UL><LI>mass = attograms
-<LI>distance = nanometers
-<LI>time = nanoseconds
-<LI>energy = attogram-nanometer^2/nanosecond^2
-<LI>velocity = nanometers/nanosecond
-<LI>force = attogram-nanometer/nanosecond^2
-<LI>torque = attogram-nanometer^2/nanosecond^2
-<LI>temperature = Kelvin
-<LI>pressure = attogram/(nanometer-nanosecond^2)
-<LI>dynamic viscosity = attogram/(nanometer-nanosecond)
-<LI>charge = multiple of electron charge (1.0 is a proton)
-<LI>dipole = charge-nanometer
-<LI>electric field = volt/nanometer 
-<LI>density = attograms/nanometer^dim 
-</UL>
-<P>The units command also sets the timestep size and neighbor skin
-distance to default values for each style:
-</P>
-<UL><LI>For style <I>lj</I> these are dt = 0.005 tau and skin = 0.3 sigma.
-<LI>For style <I>real</I> these are dt = 1.0 fmsec and skin = 2.0 Angstroms.
-<LI>For style <I>metal</I> these are dt = 0.001 psec and skin = 2.0 Angstroms.
-<LI>For style <I>si</I> these are dt = 1.0e-8 sec and skin = 0.001 meters.
-<LI>For style <I>cgs</I> these are dt = 1.0e-8 sec and skin = 0.1 cm.
-<LI>For style <I>electron</I> these are dt = 0.001 fmsec and skin = 2.0 Bohr. 
-<LI>For style <I>micro</I> these are dt = 2.0 microsec and skin = 0.1 micrometers.
-<LI>For style <I>nano</I> these are dt = 0.00045 nanosec and skin = 0.1 nanometers. 
-</UL>
-<P><B>Restrictions:</B>
-</P>
-<P>This command cannot be used after the simulation box is defined by a
-<A HREF = "read_data.html">read_data</A> or <A HREF = "create_box.html">create_box</A> command.
-</P>
-<P><B>Related commands:</B> none
-</P>
-<P><B>Default:</B>
-</P>
-<PRE>units lj 
-</PRE>
-</HTML>
+<a class="reference internal" href="thermo_modify.html"><em>thermo_modify norm</em></a> command.</p>
+<p>For style <em>real</em>, these are the units:</p>
+<ul class="simple">
+<li>mass = grams/mole</li>
+<li>distance = Angstroms</li>
+<li>time = femtoseconds</li>
+<li>energy = Kcal/mole</li>
+<li>velocity = Angstroms/femtosecond</li>
+<li>force = Kcal/mole-Angstrom</li>
+<li>torque = Kcal/mole</li>
+<li>temperature = Kelvin</li>
+<li>pressure = atmospheres</li>
+<li>dynamic viscosity = Poise</li>
+<li>charge = multiple of electron charge (1.0 is a proton)</li>
+<li>dipole = charge*Angstroms</li>
+<li>electric field = volts/Angstrom</li>
+<li>density = gram/cm^dim</li>
+</ul>
+<p>For style <em>metal</em>, these are the units:</p>
+<ul class="simple">
+<li>mass = grams/mole</li>
+<li>distance = Angstroms</li>
+<li>time = picoseconds</li>
+<li>energy = eV</li>
+<li>velocity = Angstroms/picosecond</li>
+<li>force = eV/Angstrom</li>
+<li>torque = eV</li>
+<li>temperature = Kelvin</li>
+<li>pressure = bars</li>
+<li>dynamic viscosity = Poise</li>
+<li>charge = multiple of electron charge (1.0 is a proton)</li>
+<li>dipole = charge*Angstroms</li>
+<li>electric field = volts/Angstrom</li>
+<li>density = gram/cm^dim</li>
+</ul>
+<p>For style <em>si</em>, these are the units:</p>
+<ul class="simple">
+<li>mass = kilograms</li>
+<li>distance = meters</li>
+<li>time = seconds</li>
+<li>energy = Joules</li>
+<li>velocity = meters/second</li>
+<li>force = Newtons</li>
+<li>torque = Newton-meters</li>
+<li>temperature = Kelvin</li>
+<li>pressure = Pascals</li>
+<li>dynamic viscosity = Pascal*second</li>
+<li>charge = Coulombs (1.6021765e-19 is a proton)</li>
+<li>dipole = Coulombs*meters</li>
+<li>electric field = volts/meter</li>
+<li>density = kilograms/meter^dim</li>
+</ul>
+<p>For style <em>cgs</em>, these are the units:</p>
+<ul class="simple">
+<li>mass = grams</li>
+<li>distance = centimeters</li>
+<li>time = seconds</li>
+<li>energy = ergs</li>
+<li>velocity = centimeters/second</li>
+<li>force = dynes</li>
+<li>torque = dyne-centimeters</li>
+<li>temperature = Kelvin</li>
+<li>pressure = dyne/cm^2 or barye = 1.0e-6 bars</li>
+<li>dynamic viscosity = Poise</li>
+<li>charge = statcoulombs or esu (4.8032044e-10 is a proton)</li>
+<li>dipole = statcoul-cm = 10^18 debye</li>
+<li>electric field = statvolt/cm or dyne/esu</li>
+<li>density = grams/cm^dim</li>
+</ul>
+<p>For style <em>electron</em>, these are the units:</p>
+<ul class="simple">
+<li>mass = atomic mass units</li>
+<li>distance = Bohr</li>
+<li>time = femtoseconds</li>
+<li>energy = Hartrees</li>
+<li>velocity = Bohr/atomic time units [1.03275e-15 seconds]</li>
+<li>force = Hartrees/Bohr</li>
+<li>temperature = Kelvin</li>
+<li>pressure = Pascals</li>
+<li>charge = multiple of electron charge (1.0 is a proton)</li>
+<li>dipole moment = Debye</li>
+<li>electric field = volts/cm</li>
+</ul>
+<p>For style <em>micro</em>, these are the units:</p>
+<ul class="simple">
+<li>mass = picograms</li>
+<li>distance = micrometers</li>
+<li>time = microseconds</li>
+<li>energy = picogram-micrometer^2/microsecond^2</li>
+<li>velocity = micrometers/microsecond</li>
+<li>force = picogram-micrometer/microsecond^2</li>
+<li>torque = picogram-micrometer^2/microsecond^2</li>
+<li>temperature = Kelvin</li>
+<li>pressure = picogram/(micrometer-microsecond^2)</li>
+<li>dynamic viscosity = picogram/(micrometer-microsecond)</li>
+<li>charge = picocoulombs (1.6021765e-7 is a proton)</li>
+<li>dipole = picocoulomb-micrometer</li>
+<li>electric field = volt/micrometer</li>
+<li>density = picograms/micrometer^dim</li>
+</ul>
+<p>For style <em>nano</em>, these are the units:</p>
+<ul class="simple">
+<li>mass = attograms</li>
+<li>distance = nanometers</li>
+<li>time = nanoseconds</li>
+<li>energy = attogram-nanometer^2/nanosecond^2</li>
+<li>velocity = nanometers/nanosecond</li>
+<li>force = attogram-nanometer/nanosecond^2</li>
+<li>torque = attogram-nanometer^2/nanosecond^2</li>
+<li>temperature = Kelvin</li>
+<li>pressure = attogram/(nanometer-nanosecond^2)</li>
+<li>dynamic viscosity = attogram/(nanometer-nanosecond)</li>
+<li>charge = multiple of electron charge (1.0 is a proton)</li>
+<li>dipole = charge-nanometer</li>
+<li>electric field = volt/nanometer</li>
+<li>density = attograms/nanometer^dim</li>
+</ul>
+<p>The units command also sets the timestep size and neighbor skin
+distance to default values for each style:</p>
+<ul class="simple">
+<li>For style <em>lj</em> these are dt = 0.005 tau and skin = 0.3 sigma.</li>
+<li>For style <em>real</em> these are dt = 1.0 fmsec and skin = 2.0 Angstroms.</li>
+<li>For style <em>metal</em> these are dt = 0.001 psec and skin = 2.0 Angstroms.</li>
+<li>For style <em>si</em> these are dt = 1.0e-8 sec and skin = 0.001 meters.</li>
+<li>For style <em>cgs</em> these are dt = 1.0e-8 sec and skin = 0.1 cm.</li>
+<li>For style <em>electron</em> these are dt = 0.001 fmsec and skin = 2.0 Bohr.</li>
+<li>For style <em>micro</em> these are dt = 2.0 microsec and skin = 0.1 micrometers.</li>
+<li>For style <em>nano</em> these are dt = 0.00045 nanosec and skin = 0.1 nanometers.</li>
+</ul>
+</div>
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command cannot be used after the simulation box is defined by a
+<a class="reference internal" href="read_data.html"><em>read_data</em></a> or <a class="reference internal" href="create_box.html"><em>create_box</em></a> command.</p>
+<p><strong>Related commands:</strong> none</p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>units lj
+</pre></div>
+</div>
+</div>
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+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
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-
-
-<HR>
-
-<H3>variable command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>variable name style args ... 
-</PRE>
-<UL><LI>name = name of variable to define 
-
-<LI>style = <I>delete</I> or <I>index</I> or <I>loop</I> or <I>world</I> or <I>universe</I> or
-<I>uloop</I> or <I>string</I> or <I>format</I> or <I>getenv</I> or <I>file</I> or <I>atomfile</I> or <I>python</I> or <I>equal</I> or <I>atom</I> 
-
-<PRE>  <I>delete</I> = no args
-  <I>index</I> args = one or more strings
-  <I>loop</I> args = N
+      
+      <div class="wy-nav-content">
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+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>variable command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="variable-command">
+<span id="index-0"></span><h1>variable command<a class="headerlink" href="#variable-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>variable name style args ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>name = name of variable to define</li>
+<li>style = <em>delete</em> or <em>index</em> or <em>loop</em> or <em>world</em> or <em>universe</em> or
+<em>uloop</em> or <em>string</em> or <em>format</em> or <em>getenv</em> or <em>file</em> or <em>atomfile</em> or <em>python</em> or <em>equal</em> or <em>atom</em></li>
+</ul>
+<pre class="literal-block">
+<em>delete</em> = no args
+  <em>index</em> args = one or more strings
+  <em>loop</em> args = N
     N = integer size of loop, loop from 1 to N inclusive
-  <I>loop</I> args = N pad
+  <em>loop</em> args = N pad
     N = integer size of loop, loop from 1 to N inclusive
     pad = all values will be same length, e.g. 001, 002, ..., 100
-  <I>loop</I> args = N1 N2
+  <em>loop</em> args = N1 N2
     N1,N2 = loop from N1 to N2 inclusive
-  <I>loop</I> args = N1 N2 pad
+  <em>loop</em> args = N1 N2 pad
     N1,N2 = loop from N1 to N2 inclusive
     pad = all values will be same length, e.g. 050, 051, ..., 100
-  <I>world</I> args = one string for each partition of processors
-  <I>universe</I> args = one or more strings
-  <I>uloop</I> args = N
+  <em>world</em> args = one string for each partition of processors
+  <em>universe</em> args = one or more strings
+  <em>uloop</em> args = N
     N = integer size of loop
-  <I>uloop</I> args = N pad
+  <em>uloop</em> args = N pad
     N = integer size of loop
     pad = all values will be same length, e.g. 001, 002, ..., 100
-  <I>string</I> arg = one string
-  <I>format</I> args = vname fstr
+  <em>string</em> arg = one string
+  <em>format</em> args = vname fstr
     vname = name of equal-style variable to evaluate
     fstr = C-style format string
-  <I>getenv</I> arg = one string
-  <I>file</I> arg = filename
-  <I>atomfile</I> arg = filename
-  <I>python</I> arg = function
-  <I>equal</I> or <I>atom</I> args = one formula containing numbers, thermo keywords, math operations, group functions, atom values and vectors, compute/fix/variable references
+  <em>getenv</em> arg = one string
+  <em>file</em> arg = filename
+  <em>atomfile</em> arg = filename
+  <em>python</em> arg = function
+  <em>equal</em> or <em>atom</em> args = one formula containing numbers, thermo keywords, math operations, group functions, atom values and vectors, compute/fix/variable references
     numbers = 0.0, 100, -5.4, 2.8e-4, etc
     constants = PI
-    thermo keywords = vol, ke, press, etc from <A HREF = "thermo_style.html">thermo_style</A>
+    thermo keywords = vol, ke, press, etc from <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a>
     math operators = (), -x, x+y, x-y, x*y, x/y, x^y, x%y,
-                     x == y, x != y, x &lt y, x &lt= y, x &gt y, x &gt= y, x && y, x || y, !x
+                     x == y, x != y, x &amp;lt y, x &amp;lt= y, x &amp;gt y, x &amp;gt= y, x &amp;&amp; y, x || y, !x
     math functions = sqrt(x), exp(x), ln(x), log(x), abs(x),
                      sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x),
                      random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x)
-                     ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z), 
-		     stride(x,y,z), stride2(x,y,z,a,b,c), 
-		     vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z)
+                     ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z),
+                  stride(x,y,z), stride2(x,y,z,a,b,c),
+                  vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z)
     group functions = count(group), mass(group), charge(group),
-		      xcm(group,dim), vcm(group,dim), fcm(group,dim),
-		      bound(group,dir), gyration(group), ke(group),
-		      angmom(group,dim), torque(group,dim),
+                   xcm(group,dim), vcm(group,dim), fcm(group,dim),
+                   bound(group,dir), gyration(group), ke(group),
+                   angmom(group,dim), torque(group,dim),
                       inertia(group,dimdim), omega(group,dim)
     region functions = count(group,region), mass(group,region), charge(group,region),
-		      xcm(group,dim,region), vcm(group,dim,region), fcm(group,dim,region),
-		      bound(group,dir,region), gyration(group,region), ke(group,reigon),
-		      angmom(group,dim,region), torque(group,dim,region), 
-		      inertia(group,dimdim,region), omega(group,dim,region)
+                   xcm(group,dim,region), vcm(group,dim,region), fcm(group,dim,region),
+                   bound(group,dir,region), gyration(group,region), ke(group,reigon),
+                   angmom(group,dim,region), torque(group,dim,region),
+                   inertia(group,dimdim,region), omega(group,dim,region)
     special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x)
     atom value = id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i]
     atom vector = id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q
     compute references = c_ID, c_ID[i], c_ID[i][j]
     fix references = f_ID, f_ID[i], f_ID[i][j]
-    variable references = v_name, v_name[i] 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>variable x index run1 run2 run3 run4 run5 run6 run7 run8
+    variable references = v_name, v_name[i]
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>variable x index run1 run2 run3 run4 run5 run6 run7 run8
 variable LoopVar loop $n
 variable beta equal temp/3.0
 variable b1 equal x[234]+0.5*vol
-variable b1 equal "x[234] + 0.5*vol"
+variable b1 equal &quot;x[234] + 0.5*vol&quot;
 variable b equal xcm(mol1,x)/2.0
 variable b equal c_myTemp
 variable b atom x*y/vol
@@ -95,373 +211,325 @@ variable temp world 300.0 310.0 320.0 ${Tfinal}
 variable x universe 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
 variable x uloop 15 pad
 variable str format x %.6g
-variable x delete 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>This command assigns one or more strings to a variable name for
-evaluation later in the input script or during a simulation.
-</P>
-<P>Variables can thus be useful in several contexts.  A variable can be
+variable x delete
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>This command assigns one or more strings to a variable name for
+evaluation later in the input script or during a simulation.</p>
+<p>Variables can thus be useful in several contexts.  A variable can be
 defined and then referenced elsewhere in an input script to become
 part of a new input command.  For variable styles that store multiple
-strings, the <A HREF = "next.html">next</A> command can be used to increment which
-string is assigned to the variable.  Variables of style <I>equal</I> store
+strings, the <a class="reference internal" href="next.html"><em>next</em></a> command can be used to increment which
+string is assigned to the variable.  Variables of style <em>equal</em> store
 a formula which when evaluated produces a single numeric value which
-can be output either directly (see the <A HREF = "print.html">print</A>, <A HREF = "fix_print.html">fix
-print</A>, and <A HREF = "run.html">run every</A> commands) or as part
-of thermodynamic output (see the <A HREF = "thermo_style.html">thermo_style</A>
-command), or used as input to an averaging fix (see the <A HREF = "fix_ave_time.html">fix
-ave/time</A> command).  Variables of style <I>atom</I> store
+can be output either directly (see the <a class="reference internal" href="print.html"><em>print</em></a>, <a class="reference internal" href="fix_print.html"><em>fix print</em></a>, and <a class="reference internal" href="run.html"><em>run every</em></a> commands) or as part
+of thermodynamic output (see the <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a>
+command), or used as input to an averaging fix (see the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command).  Variables of style <em>atom</em> store
 a formula which when evaluated produces one numeric value per atom
-which can be output to a dump file (see the <A HREF = "dump.html">dump custom</A>
-command) or used as input to an averaging fix (see the <A HREF = "fix_ave_spatial.html">fix
-ave/spatial</A> and <A HREF = "fix_ave_atom.html">fix ave/atom</A>
-commands).  Variables of style <I>atomfile</I> can be used anywhere in an
+which can be output to a dump file (see the <a class="reference internal" href="dump.html"><em>dump custom</em></a>
+command) or used as input to an averaging fix (see the <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a> and <a class="reference internal" href="fix_ave_atom.html"><em>fix ave/atom</em></a>
+commands).  Variables of style <em>atomfile</em> can be used anywhere in an
 input script that atom-style variables are used; they get their
 per-atom values from a file rather than from a formula.  Variables can
 be hooked to Python functions using code you provide, so that the
-variable gets its value from the evaluation of the Python code.
-</P>
-<P>IMPORTANT NOTE: As discussed in <A HREF = "Section_commands.html#cmd_2">Section 3.2</A>
-of the manual, an input script can use "immediate" variables, specified
+variable gets its value from the evaluation of the Python code.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">As discussed in <a class="reference internal" href="Section_commands.html#cmd-2"><span>Section 3.2</span></a>
+of the manual, an input script can use &#8220;immediate&#8221; variables, specified
 as $(formula) with parenthesis, where the formula has the same syntax
 as equal-style variables described on this page.  This is a convenient
 way to evaluate a formula immediately without using the variable command
 to define a named variable and then evaluate that variable. See below
-for a more detailed discussion of this feature.
-</P>
-<P>In the discussion that follows, the "name" of the variable is the
+for a more detailed discussion of this feature.</p>
+</div>
+<p>In the discussion that follows, the &#8220;name&#8221; of the variable is the
 arbitrary string that is the 1st argument in the variable command.
 This name can only contain alphanumeric characters and underscores.
-The "string" is one or more of the subsequent arguments.  The "string"
+The &#8220;string&#8221; is one or more of the subsequent arguments.  The &#8220;string&#8221;
 can be simple text as in the 1st example above, it can contain other
 variables as in the 2nd example, or it can be a formula as in the 3rd
-example.  The "value" is the numeric quantity resulting from
+example.  The &#8220;value&#8221; is the numeric quantity resulting from
 evaluation of the string.  Note that the same string can generate
 different values when it is evaluated at different times during a
-simulation.
-</P>
-<P>IMPORTANT NOTE: When the input script line is encountered that defines
-a variable of style <I>equal</I> or <I>atom</I> or <I>python</I> that contains a
+simulation.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">When the input script line is encountered that defines
+a variable of style <em>equal</em> or <em>atom</em> or <em>python</em> that contains a
 formula or Python code, the formula is NOT immediately evaluated.
-It will be evaluated every time when the variable is <B>used</B> instead.
+It will be evaluated every time when the variable is <strong>used</strong> instead.
 If you simply want to evaluate a formula in place you can use as
-so-called. See the section below about "Immediate Evaluation
-of Variables" for more details on the topic.  This is also true of
-a <I>format</I> style variable since it evaluates another variable when
-it is invoked.
-</P>
-<P>IMPORTANT NOTE: Variables of style <I>equal</I> and <I>atom</I> can be used as
+so-called. See the section below about &#8220;Immediate Evaluation
+of Variables&#8221; for more details on the topic.  This is also true of
+a <em>format</em> style variable since it evaluates another variable when
+it is invoked.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Variables of style <em>equal</em> and <em>atom</em> can be used as
 inputs to various other LAMMPS commands which evaluate their formulas
-as needed, e.g. at different timesteps during a <A HREF = "run.html">run</A>.
-Variables of style <I>python</I> can be used in place of an equal-style
+as needed, e.g. at different timesteps during a <a class="reference internal" href="run.html"><em>run</em></a>.
+Variables of style <em>python</em> can be used in place of an equal-style
 variable so long as the associated Python function, as defined by the
-<A HREF = "python.html">python</A> command, returns a numeric value.  Thus any
+<a class="reference internal" href="python.html"><em>python</em></a> command, returns a numeric value.  Thus any
 command that states it can use an equal-style variable as an argument,
 can also use such a python-style variable.  This means that when the
 LAMMPS command evaluates the variable, the Python function will be
-executed.
-</P>
-<P>IMPORTANT NOTE: When a variable command is encountered in the input
+executed.</p>
+</div>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">When a variable command is encountered in the input
 script and the variable name has already been specified, the command
 is ignored.  This means variables can NOT be re-defined in an input
 script (with two exceptions, read further).  This is to allow an input
 script to be processed multiple times without resetting the variables;
-see the <A HREF = "jump.html">jump</A> or <A HREF = "include.html">include</A> commands.  It also
-means that using the <A HREF = "Section_start.html#start_7">command-line switch</A>
+see the <a class="reference internal" href="jump.html"><em>jump</em></a> or <a class="reference internal" href="include.html"><em>include</em></a> commands.  It also
+means that using the <a class="reference internal" href="Section_start.html#start-7"><span>command-line switch</span></a>
 -var will override a corresponding index variable setting in the input
-script.
-</P>
-<P>There are two exceptions to this rule.  First, variables of style
-<I>string</I>, <I>getenv</I>, <I>equal</I>, <I>atom</I>, and <I>python</I> ARE redefined each
+script.</p>
+</div>
+<p>There are two exceptions to this rule.  First, variables of style
+<em>string</em>, <em>getenv</em>, <em>equal</em>, <em>atom</em>, and <em>python</em> ARE redefined each
 time the command is encountered.  This allows these style of variables
 to be redefined multiple times in an input script.  In a loop, this
-means the formula associated with an <I>equal</I> or <I>atom</I> style variable
+means the formula associated with an <em>equal</em> or <em>atom</em> style variable
 can change if it contains a substitution for another variable, e.g. $x
-or v_x.
-</P>
-<P>Second, as described below, if a variable is iterated on to the end of
-its list of strings via the <A HREF = "next.html">next</A> command, it is removed
+or v_x.</p>
+<p>Second, as described below, if a variable is iterated on to the end of
+its list of strings via the <a class="reference internal" href="next.html"><em>next</em></a> command, it is removed
 from the list of active variables, and is thus available to be
-re-defined in a subsequent variable command.  The <I>delete</I> style does
-the same thing.
-</P>
-<HR>
-
-<P><A HREF = "Section_commands.html#cmd_2">This section</A> of the manual explains how
+re-defined in a subsequent variable command.  The <em>delete</em> style does
+the same thing.</p>
+<hr class="docutils" />
+<p><a class="reference internal" href="Section_commands.html#cmd-2"><span>This section</span></a> of the manual explains how
 occurrences of a variable name in an input script line are replaced by
-the variable's string.  The variable name can be referenced as $x if
-the name "x" is a single character, or as ${LoopVar} if the name
-"LoopVar" is one or more characters.
-</P>
-<P>As described below, for variable styles <I>index</I>, <I>loop</I>, <I>file</I>,
-<I>universe</I>, and <I>uloop</I>, which string is assigned to a variable can be
-incremented via the <A HREF = "next.html">next</A> command.  When there are no more
+the variable&#8217;s string.  The variable name can be referenced as $x if
+the name &#8220;x&#8221; is a single character, or as ${LoopVar} if the name
+&#8220;LoopVar&#8221; is one or more characters.</p>
+<p>As described below, for variable styles <em>index</em>, <em>loop</em>, <em>file</em>,
+<em>universe</em>, and <em>uloop</em>, which string is assigned to a variable can be
+incremented via the <a class="reference internal" href="next.html"><em>next</em></a> command.  When there are no more
 strings to assign, the variable is exhausted and a flag is set that
-causes the next <A HREF = "jump.html">jump</A> command encountered in the input
+causes the next <a class="reference internal" href="jump.html"><em>jump</em></a> command encountered in the input
 script to be skipped.  This enables the construction of simple loops
-in the input script that are iterated over and then exited from.
-</P>
-<P>As explained above, an exhausted variable can be re-used in an input
-script.  The <I>delete</I> style also removes the variable, the same as if
+in the input script that are iterated over and then exited from.</p>
+<p>As explained above, an exhausted variable can be re-used in an input
+script.  The <em>delete</em> style also removes the variable, the same as if
 it were exhausted, allowing it to be redefined later in the input
 script or when the input script is looped over.  This can be useful
-when breaking out of a loop via the <A HREF = "if.html">if</A> and <A HREF = "jump.html">jump</A>
-commands before the variable would become exhausted.  For example,
-</P>
-<PRE>label	    loop
+when breaking out of a loop via the <a class="reference internal" href="if.html"><em>if</em></a> and <a class="reference internal" href="jump.html"><em>jump</em></a>
+commands before the variable would become exhausted.  For example,</p>
+<div class="highlight-python"><div class="highlight"><pre>label            loop
 variable    a loop 5
-print	    "A = $a"
-if	    "$a > 2" then "jump in.script break"
-next	    a
-jump	    in.script loop
-label	    break
-variable    a delete 
-</PRE>
-<HR>
-
-<P>This section describes how all the various variable styles are defined
-and what they store.  Except for the <I>equal</I> and <I>atom</I> styles,
-which are explaine in the next section.
-</P>
-<P>Many of the styles store one or more strings.  Note that a single
+print            &quot;A = $a&quot;
+if       &quot;$a &gt; 2&quot; then &quot;jump in.script break&quot;
+next     a
+jump     in.script loop
+label            break
+variable    a delete
+</pre></div>
+</div>
+<hr class="docutils" />
+<p>This section describes how all the various variable styles are defined
+and what they store.  Except for the <em>equal</em> and <em>atom</em> styles,
+which are explaine in the next section.</p>
+<p>Many of the styles store one or more strings.  Note that a single
 string can contain spaces (multiple words), if it is enclosed in
 quotes in the variable command.  When the variable is substituted for
 in another input script command, its returned string will then be
-interpreted as multiple arguments in the expanded command.
-</P>
-<P>For the <I>index</I> style, one or more strings are specified.  Initially,
+interpreted as multiple arguments in the expanded command.</p>
+<p>For the <em>index</em> style, one or more strings are specified.  Initially,
 the 1st string is assigned to the variable.  Each time a
-<A HREF = "next.html">next</A> command is used with the variable name, the next
+<a class="reference internal" href="next.html"><em>next</em></a> command is used with the variable name, the next
 string is assigned.  All processors assign the same string to the
-variable.
-</P>
-<P><I>Index</I> style variables with a single string value can also be set by
-using the command-line switch -var; see <A HREF = "Section_start.html#start_7">this
-section</A> for details.
-</P>
-<P>The <I>loop</I> style is identical to the <I>index</I> style except that the
+variable.</p>
+<p><em>Index</em> style variables with a single string value can also be set by
+using the command-line switch -var; see <a class="reference internal" href="Section_start.html#start-7"><span>this section</span></a> for details.</p>
+<p>The <em>loop</em> style is identical to the <em>index</em> style except that the
 strings are the integers from 1 to N inclusive, if only one argument N
 is specified.  This allows generation of a long list of runs
 (e.g. 1000) without having to list N strings in the input script.
-Initially, the string "1" is assigned to the variable.  Each time a
-<A HREF = "next.html">next</A> command is used with the variable name, the next
-string ("2", "3", etc) is assigned.  All processors assign the same
-string to the variable.  The <I>loop</I> style can also be specified with
+Initially, the string &#8220;1&#8221; is assigned to the variable.  Each time a
+<a class="reference internal" href="next.html"><em>next</em></a> command is used with the variable name, the next
+string (&#8220;2&#8221;, &#8220;3&#8221;, etc) is assigned.  All processors assign the same
+string to the variable.  The <em>loop</em> style can also be specified with
 two arguments N1 and N2.  In this case the loop runs from N1 to N2
 inclusive, and the string N1 is initially assigned to the variable.
-N1 <= N2 and N2 >= 0 is required.
-</P>
-<P>For the <I>world</I> style, one or more strings are specified.  There must
-be one string for each processor partition or "world".  See <A HREF = "Section_start.html#start_7">this
-section</A> of the manual for information on
-running LAMMPS with multiple partitions via the "-partition"
+N1 &lt;= N2 and N2 &gt;= 0 is required.</p>
+<p>For the <em>world</em> style, one or more strings are specified.  There must
+be one string for each processor partition or &#8220;world&#8221;.  See <a class="reference internal" href="Section_start.html#start-7"><span>this section</span></a> of the manual for information on
+running LAMMPS with multiple partitions via the &#8220;-partition&#8221;
 command-line switch.  This variable command assigns one string to each
 world.  All processors in the world are assigned the same string.  The
-next command cannot be used with <I>equal</I> style variables, since there
+next command cannot be used with <em>equal</em> style variables, since there
 is only one value per world.  This style of variable is useful when
 you wish to run different simulations on different partitions, or when
 performing a parallel tempering simulation (see the
-<A HREF = "temper.html">temper</A> command), to assign different temperatures to
-different partitions.
-</P>
-<P>For the <I>universe</I> style, one or more strings are specified.  There
+<a class="reference internal" href="temper.html"><em>temper</em></a> command), to assign different temperatures to
+different partitions.</p>
+<p>For the <em>universe</em> style, one or more strings are specified.  There
 must be at least as many strings as there are processor partitions or
-"worlds".  See <A HREF = "Section_start.html#start_7">this page</A> for information
-on running LAMMPS with multiple partitions via the "-partition"
+&#8220;worlds&#8221;.  See <a class="reference internal" href="Section_start.html#start-7"><span>this page</span></a> for information
+on running LAMMPS with multiple partitions via the &#8220;-partition&#8221;
 command-line switch.  This variable command initially assigns one
-string to each world.  When a <A HREF = "next.html">next</A> command is encountered
+string to each world.  When a <a class="reference internal" href="next.html"><em>next</em></a> command is encountered
 using this variable, the first processor partition to encounter it, is
 assigned the next available string.  This continues until all the
 variable strings are consumed.  Thus, this command can be used to run
 50 simulations on 8 processor partitions.  The simulations will be run
 one after the other on whatever partition becomes available, until
-they are all finished.  <I>Universe</I> style variables are incremented
-using the files "tmp.lammps.variable" and "tmp.lammps.variable.lock"
-which you will see in your directory during such a LAMMPS run.
-</P>
-<P>The <I>uloop</I> style is identical to the <I>universe</I> style except that the
+they are all finished.  <em>Universe</em> style variables are incremented
+using the files &#8220;tmp.lammps.variable&#8221; and &#8220;tmp.lammps.variable.lock&#8221;
+which you will see in your directory during such a LAMMPS run.</p>
+<p>The <em>uloop</em> style is identical to the <em>universe</em> style except that the
 strings are the integers from 1 to N.  This allows generation of long
 list of runs (e.g. 1000) without having to list N strings in the input
-script.
-</P>
-<P>For the <I>string</I> style, a single string is assigned to the variable.
-The only difference between this and using the <I>index</I> style with a
-single string is that a variable with <I>string</I> style can be redefined.
+script.</p>
+<p>For the <em>string</em> style, a single string is assigned to the variable.
+The only difference between this and using the <em>index</em> style with a
+single string is that a variable with <em>string</em> style can be redefined.
 E.g. by another command later in the input script, or if the script is
-read again in a loop.
-</P>
-<P>For the <I>format</I> style, an equal-style variable is specified along
-with a C-style format string, e.g. "%f" or "%.10g", which must be
+read again in a loop.</p>
+<p>For the <em>format</em> style, an equal-style variable is specified along
+with a C-style format string, e.g. &#8220;%f&#8221; or &#8220;%.10g&#8221;, which must be
 appropriate for formatting a double-precision floating-point value.
 This allows an equal-style variable to be formatted specifically for
-output as a string, e.g. by the <A HREF = "print.html">print</A> command, if the
-default format "%.15g" has too much precision.
-</P>
-<P>For the <I>getenv</I> style, a single string is assigned to the variable
+output as a string, e.g. by the <a class="reference internal" href="print.html"><em>print</em></a> command, if the
+default format &#8220;%.15g&#8221; has too much precision.</p>
+<p>For the <em>getenv</em> style, a single string is assigned to the variable
 which should be the name of an environment variable.  When the
 variable is evaluated, it returns the value of the environment
 variable, or an empty string if it not defined.  This style of
 variable can be used to adapt the behavior of LAMMPS input scripts via
 environment variable settings, or to retrieve information that has
-been previously stored with the <A HREF = "shell.html">shell putenv</A> command.
+been previously stored with the <a class="reference internal" href="shell.html"><em>shell putenv</em></a> command.
 Note that because environment variable settings are stored by the
-operating systems, they persist beyond a <A HREF = "clear.html">clear</A> command.
-</P>
-<P>For the <I>file</I> style, a filename is provided which contains a list of
+operating systems, they persist beyond a <a class="reference internal" href="clear.html"><em>clear</em></a> command.</p>
+<p>For the <em>file</em> style, a filename is provided which contains a list of
 strings to assign to the variable, one per line.  The strings can be
 numeric values if desired.  See the discussion of the next() function
 below for equal-style variables, which will convert the string of a
-file-style variable into a numeric value in a formula.
-</P>
-<P>When a file-style variable is defined, the file is opened and the
+file-style variable into a numeric value in a formula.</p>
+<p>When a file-style variable is defined, the file is opened and the
 string on the first line is read and stored with the variable.  This
 means the variable can then be evaluated as many times as desired and
 will return that string.  There are two ways to cause the next string
-from the file to be read: use the <A HREF = "next.html">next</A> command or the
+from the file to be read: use the <a class="reference internal" href="next.html"><em>next</em></a> command or the
 next() function in an equal- or atom-style variable, as discussed
-below.
-</P>
-<P>The rules for formatting the file are as follows.  A comment character
-"#" can be used anywhere on a line; text starting with the comment
-character is stripped.  Blank lines are skipped.  The first "word" of
-a non-blank line, delimited by white space, is the "string" assigned
-to the variable.
-</P>
-<P>For the <I>atomfile</I> style, a filename is provided which contains one or
+below.</p>
+<p>The rules for formatting the file are as follows.  A comment character
+&#8220;#&#8221; can be used anywhere on a line; text starting with the comment
+character is stripped.  Blank lines are skipped.  The first &#8220;word&#8221; of
+a non-blank line, delimited by white space, is the &#8220;string&#8221; assigned
+to the variable.</p>
+<p>For the <em>atomfile</em> style, a filename is provided which contains one or
 more sets of values, to assign on a per-atom basis to the variable.
-The format of the file is described below.
-</P>
-<P>When an atomfile-style variable is defined, the file is opened and the
+The format of the file is described below.</p>
+<p>When an atomfile-style variable is defined, the file is opened and the
 first set of per-atom values are read and stored with the variable.
 This means the variable can then be evaluated as many times as desired
 and will return those values.  There are two ways to cause the next
 set of per-atom values from the file to be read: use the
-<A HREF = "next.html">next</A> command or the next() function in an atom-style
-variable, as discussed below.
-</P>
-<P>The rules for formatting the file are as follows.  Each time a set of
+<a class="reference internal" href="next.html"><em>next</em></a> command or the next() function in an atom-style
+variable, as discussed below.</p>
+<p>The rules for formatting the file are as follows.  Each time a set of
 per-atom values is read, a non-blank line is searched for in the file.
-A comment character "#" can be used anywhere on a line; text starting
+A comment character &#8220;#&#8221; can be used anywhere on a line; text starting
 with the comment character is stripped.  Blank lines are skipped.  The
-first "word" of a non-blank line, delimited by white space, is read as
+first &#8220;word&#8221; of a non-blank line, delimited by white space, is read as
 the count N of per-atom lines to immediately follow.  N can be be the
 total number of atoms in the system, or only a subset.  The next N
-lines have the following format
-</P>
-<PRE>ID value 
-</PRE>
-<P>where ID is an atom ID and value is the per-atom numeric value that
-will be assigned to that atom.  IDs can be listed in any order.
-</P>
-<P>IMPORTANT NOTE: Every time a set of per-atom lines is read, the value
+lines have the following format</p>
+<div class="highlight-python"><div class="highlight"><pre>ID value
+</pre></div>
+</div>
+<p>where ID is an atom ID and value is the per-atom numeric value that
+will be assigned to that atom.  IDs can be listed in any order.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Every time a set of per-atom lines is read, the value
 for all atoms is first set to 0.0.  Thus values for atoms whose ID
-does not appear in the set, will remain 0.0.
-</P>
-<P>For the <I>python</I> style a Python function name is provided.  This needs
-to match a function name specified in a <A HREF = "python.html">python</A> command
-which returns a value to this variable as defined by its <I>return</I>
-keyword.  For exampe these two commands would be self-consistent:
-</P>
-<PRE>variable foo python myMultiply
-python myMultiply return v_foo format f file funcs.py 
-</PRE>
-<P>The two commands can appear in either order so long as both are
-specified before the Python function is invoked for the first time.
-</P>
-<P>Each time the variable is evaluated, the associated Python function is
+does not appear in the set, will remain 0.0.</p>
+</div>
+<p>For the <em>python</em> style a Python function name is provided.  This needs
+to match a function name specified in a <a class="reference internal" href="python.html"><em>python</em></a> command
+which returns a value to this variable as defined by its <em>return</em>
+keyword.  For exampe these two commands would be self-consistent:</p>
+<div class="highlight-python"><div class="highlight"><pre>variable foo python myMultiply
+python myMultiply return v_foo format f file funcs.py
+</pre></div>
+</div>
+<p>The two commands can appear in either order so long as both are
+specified before the Python function is invoked for the first time.</p>
+<p>Each time the variable is evaluated, the associated Python function is
 invoked, and the value it returns is also returned by the variable.
 Since the Python function can use other LAMMPS variables as input, or
 query interal LAMMPS quantities to perform its computation, this means
-the variable can return a different value each time it is evaluated.
-</P>
-<P>The type of value stored in the variable is determined by the <I>format</I>
-keyword of the <A HREF = "python.html">python</A> command.  It can be an integer
+the variable can return a different value each time it is evaluated.</p>
+<p>The type of value stored in the variable is determined by the <em>format</em>
+keyword of the <a class="reference internal" href="python.html"><em>python</em></a> command.  It can be an integer
 (i), floating point (f), or string (s) value.  As mentioned above, if
 it is a numeric value (integer or floating point), then the
 python-style variable can be used in place of an equal-style variable
 anywhere in an input script, e.g. as an argument to another command
-that allows for equal-style variables.
-</P>
-<HR>
-
-<P>For the <I>equal</I> and <I>atom</I> styles, a single string is specified which
+that allows for equal-style variables.</p>
+<hr class="docutils" />
+<p>For the <em>equal</em> and <em>atom</em> styles, a single string is specified which
 represents a formula that will be evaluated afresh each time the
 variable is used.  If you want spaces in the string, enclose it in
 double quotes so the parser will treat it as a single argument.  For
-<I>equal</I> style variables the formula computes a scalar quantity, which
+<em>equal</em> style variables the formula computes a scalar quantity, which
 becomes the value of the variable whenever it is evaluated.  For
-<I>atom</I> style variables the formula computes one quantity for each
-atom whenever it is evaluated.
-</P>
-<P>Note that <I>equal</I> and <I>atom</I> variables can produce different values at
+<em>atom</em> style variables the formula computes one quantity for each
+atom whenever it is evaluated.</p>
+<p>Note that <em>equal</em> and <em>atom</em> variables can produce different values at
 different stages of the input script or at different times during a
-run.  For example, if an <I>equal</I> variable is used in a <A HREF = "fix_print.html">fix
-print</A> command, different values could be printed each
+run.  For example, if an <em>equal</em> variable is used in a <a class="reference internal" href="fix_print.html"><em>fix print</em></a> command, different values could be printed each
 timestep it was invoked.  If you want a variable to be evaluated
 immediately, so that the result is stored by the variable instead of
-the string, see the section below on "Immediate Evaluation of
-Variables".
-</P>
-<P>The next command cannot be used with <I>equal</I> or <I>atom</I> style
-variables, since there is only one string.
-</P>
-<P>The formula for an <I>equal</I> or <I>atom</I> variable can contain a variety
+the string, see the section below on &#8220;Immediate Evaluation of
+Variables&#8221;.</p>
+<p>The next command cannot be used with <em>equal</em> or <em>atom</em> style
+variables, since there is only one string.</p>
+<p>The formula for an <em>equal</em> or <em>atom</em> variable can contain a variety
 of quantities.  The syntax for each kind of quantity is simple, but
 multiple quantities can be nested and combined in various ways to
 build up formulas of arbitrary complexity.  For example, this is a
-valid (though strange) variable formula:
-</P>
-<PRE>variable x equal "pe + c_MyTemp / vol^(1/3)" 
-</PRE>
-<P>Specifically, an formula can contain numbers, thermo keywords, math
+valid (though strange) variable formula:</p>
+<div class="highlight-python"><div class="highlight"><pre>variable x equal &quot;pe + c_MyTemp / vol^(1/3)&quot;
+</pre></div>
+</div>
+<p>Specifically, an formula can contain numbers, thermo keywords, math
 operators, math functions, group functions, region functions, atom
 values, atom vectors, compute references, fix references, and
-references to other variables.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD >Number</TD><TD > 0.2, 100, 1.0e20, -15.4, etc</TD></TR>
-<TR><TD >Constant</TD><TD > PI</TD></TR>
-<TR><TD >Thermo keywords</TD><TD > vol, pe, ebond, etc</TD></TR>
-<TR><TD >Math operators</TD><TD > (), -x, x+y, x-y, x*y, x/y, x^y, x%y, </TD></TR>
-<TR><TD >Math operators</TD><TD > (), -x, x+y, x-y, x*y, x/y, x^y, x%y, x == y, x != y, x &lt y, x &lt= y, x &gt y, x &gt= y, x && y, x || y, !x</TD></TR>
-<TR><TD >Math functions</TD><TD > sqrt(x), exp(x), ln(x), log(x), abs(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x), random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x), ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z), stride(x,y,z), stride2(x,y,z,a,b,c), vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z)</TD></TR>
-<TR><TD >Group functions</TD><TD > count(ID), mass(ID), charge(ID), xcm(ID,dim),                  vcm(ID,dim), fcm(ID,dim), bound(ID,dir), 		 gyration(ID), ke(ID), angmom(ID,dim), torque(ID,dim), 		 inertia(ID,dimdim), omega(ID,dim)</TD></TR>
-<TR><TD >Region functions</TD><TD > count(ID,IDR), mass(ID,IDR), charge(ID,IDR), 		  xcm(ID,dim,IDR), vcm(ID,dim,IDR), fcm(ID,dim,IDR), 		  bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR), 		  angmom(ID,dim,IDR), torque(ID,dim,IDR),                   inertia(ID,dimdim,IDR), omega(ID,dim,IDR)</TD></TR>
-<TR><TD >Special functions</TD><TD > sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x)</TD></TR>
-<TR><TD >Atom values</TD><TD > id[i], mass[i], type[i], mol[i], x[i], y[i], z[i],              vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i]</TD></TR>
-<TR><TD >Atom vectors</TD><TD > id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q</TD></TR>
-<TR><TD >Compute references</TD><TD > c_ID, c_ID[i], c_ID[i][j]</TD></TR>
-<TR><TD >Fix references</TD><TD > f_ID, f_ID[i], f_ID[i][j]</TD></TR>
-<TR><TD >Other variables</TD><TD > v_name, v_name[i] 
-</TD></TR></TABLE></DIV>
-
-<HR>
-
-<P>Most of the formula elements produce a scalar value.  A few produce a
+references to other variables.</p>
+<hr class="docutils" />
+<p>Most of the formula elements produce a scalar value.  A few produce a
 per-atom vector of values.  These are the atom vectors, compute
 references that represent a per-atom vector, fix references that
 represent a per-atom vector, and variables that are atom-style
 variables.  Math functions that operate on scalar values produce a
 scalar value; math function that operate on per-atom vectors do so
-element-by-element and produce a per-atom vector.
-</P>
-<P>A formula for equal-style variables cannot use any formula element
+element-by-element and produce a per-atom vector.</p>
+<p>A formula for equal-style variables cannot use any formula element
 that produces a per-atom vector.  A formula for an atom-style variable
 can use formula elements that produce either a scalar value or a
 per-atom vector.  Atom-style variables are evaluated by other commands
-that define a <A HREF = "group.html">group</A> on which they operate, e.g. a
-<A HREF = "dump.html">dump</A> or <A HREF = "compute.html">compute</A> or <A HREF = "fix.html">fix</A> command.
+that define a <a class="reference internal" href="group.html"><em>group</em></a> on which they operate, e.g. a
+<a class="reference internal" href="dump.html"><em>dump</em></a> or <a class="reference internal" href="compute.html"><em>compute</em></a> or <a class="reference internal" href="fix.html"><em>fix</em></a> command.
 When they invoke the atom-style variable, only atoms in the group are
 inlcuded in the formula evaluation.  The variable evaluates to 0.0 for
-atoms not in the group.
-</P>
-<P>The thermo keywords allowed in a formula are those defined by the
-<A HREF = "thermo_style.html">thermo_style custom</A> command.  Thermo keywords that
-require a <A HREF = "compute.html">compute</A> to calculate their values such as
-"temp" or "press", use computes stored and invoked by the
-<A HREF = "thermo_style.html">thermo_style</A> command.  This means that you can
+atoms not in the group.</p>
+<p>The thermo keywords allowed in a formula are those defined by the
+<a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command.  Thermo keywords that
+require a <a class="reference internal" href="compute.html"><em>compute</em></a> to calculate their values such as
+&#8220;temp&#8221; or &#8220;press&#8221;, use computes stored and invoked by the
+<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command.  This means that you can
 only use those keywords in a variable if the style you are using with
 the thermo_style command (and the thermo keywords associated with that
 style) also define and use the needed compute.  Note that some thermo
@@ -469,69 +537,63 @@ keywords use a compute indirectly to calculate their value (e.g. the
 enthalpy keyword uses temp, pe, and pressure).  If a variable is
 evaluated directly in an input script (not during a run), then the
 values accessed by the thermo keyword must be current.  See the
-discussion below about "Variable Accuracy".
-</P>
-<HR>
-
-<H4>Math Operators 
-</H4>
-<P>Math operators are written in the usual way, where the "x" and "y" in
+discussion below about &#8220;Variable Accuracy&#8221;.</p>
+<hr class="docutils" />
+<div class="section" id="math-operators">
+<h3>Math Operators<a class="headerlink" href="#math-operators" title="Permalink to this headline">¶</a></h3>
+<p>Math operators are written in the usual way, where the &#8220;x&#8221; and &#8220;y&#8221; in
 the examples can themselves be arbitrarily complex formulas, as in the
-examples above.  In this syntax, "x" and "y" can be scalar values or
-per-atom vectors.  For example, "ke/natoms" is the division of two
-scalars, where "vy+vz" is the element-by-element sum of two per-atom
-vectors of y and z velocities.
-</P>
-<P>Operators are evaluated left to right and have the usual C-style
-precedence: unary minus and unary logical NOT operator "!" have the
-highest precedence, exponentiation "^" is next; multiplication and
-division and the modulo operator "%" are next; addition and
-subtraction are next; the 4 relational operators "<", "<=", ">", and
-">=" are next; the two remaining relational operators "==" and "!="
-are next; then the logical AND operator "&&"; and finally the logical
-OR operator "||" has the lowest precedence.  Parenthesis can be used
+examples above.  In this syntax, &#8220;x&#8221; and &#8220;y&#8221; can be scalar values or
+per-atom vectors.  For example, &#8220;ke/natoms&#8221; is the division of two
+scalars, where &#8220;vy+vz&#8221; is the element-by-element sum of two per-atom
+vectors of y and z velocities.</p>
+<p>Operators are evaluated left to right and have the usual C-style
+precedence: unary minus and unary logical NOT operator &#8221;!&#8221; have the
+highest precedence, exponentiation &#8220;^&#8221; is next; multiplication and
+division and the modulo operator &#8220;%&#8221; are next; addition and
+subtraction are next; the 4 relational operators &#8220;&lt;&#8221;, &#8220;&lt;=&#8221;, &#8220;&gt;&#8221;, and
+&#8220;&gt;=&#8221; are next; the two remaining relational operators &#8220;==&#8221; and &#8221;!=&#8221;
+are next; then the logical AND operator &#8220;&amp;&amp;&#8221;; and finally the logical
+OR operator &#8220;||&#8221; has the lowest precedence.  Parenthesis can be used
 to group one or more portions of a formula and/or enforce a different
-order of evaluation than what would occur with the default precedence.
-</P>
-<P>IMPORTANT NOTE: Because a unary minus is higher precedence than
-exponentiation, the formula "-2^2" will evaluate to 4, not -4.  This
+order of evaluation than what would occur with the default precedence.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Because a unary minus is higher precedence than
+exponentiation, the formula &#8220;-2^2&#8221; will evaluate to 4, not -4.  This
 convention is compatible with some programming languages, but not
 others.  As mentioned, this behavior can be easily overridden with
-parenthesis; the formula "-(2^2)" will evaluate to -4.
-</P>
-<P>The 6 relational operators return either a 1.0 or 0.0 depending on
+parenthesis; the formula &#8220;-(2^2)&#8221; will evaluate to -4.</p>
+</div>
+<p>The 6 relational operators return either a 1.0 or 0.0 depending on
 whether the relationship between x and y is TRUE or FALSE.  For
-example the expression x<10.0 in an atom-style variable formula will
+example the expression x&lt;10.0 in an atom-style variable formula will
 return 1.0 for all atoms whose x-coordinate is less than 10.0, and 0.0
 for the others.  The logical AND operator will return 1.0 if both its
 arguments are non-zero, else it returns 0.0.  The logical OR operator
 will return 1.0 if either of its arguments is non-zero, else it
 returns 0.0.  The logical NOT operator returns 1.0 if its argument is
-0.0, else it returns 0.0.
-</P>
-<P>These relational and logical operators can be used as a masking or
+0.0, else it returns 0.0.</p>
+<p>These relational and logical operators can be used as a masking or
 selection operation in a formula.  For example, the number of atoms
 whose properties satifsy one or more criteria could be calculated by
 taking the returned per-atom vector of ones and zeroes and passing it
-to the <A HREF = "compute_reduce.html">compute reduce</A> command.
-</P>
-<HR>
-
-<H4>Math Functions 
-</H4>
-<P>Math functions are specified as keywords followed by one or more
-parenthesized arguments "x", "y", "z", each of which can themselves be
+to the <a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> command.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="math-functions">
+<h3>Math Functions<a class="headerlink" href="#math-functions" title="Permalink to this headline">¶</a></h3>
+<p>Math functions are specified as keywords followed by one or more
+parenthesized arguments &#8220;x&#8221;, &#8220;y&#8221;, &#8220;z&#8221;, each of which can themselves be
 arbitrarily complex formulas.  In this syntax, the arguments can
 represent scalar values or per-atom vectors.  In the latter case, the
 math operation is performed on each element of the vector.  For
-example, "sqrt(natoms)" is the sqrt() of a scalar, where "sqrt(y*z)"
+example, &#8220;sqrt(natoms)&#8221; is the sqrt() of a scalar, where &#8220;sqrt(y*z)&#8221;
 yields a per-atom vector with each element being the sqrt() of the
-product of one atom's y and z coordinates.
-</P>
-<P>Most of the math functions perform obvious operations.  The ln() is
-the natural log; log() is the base 10 log. 
-</P>
-<P>The random(x,y,z) function takes 3 arguments: x = lo, y = hi, and z =
+product of one atom&#8217;s y and z coordinates.</p>
+<p>Most of the math functions perform obvious operations.  The ln() is
+the natural log; log() is the base 10 log.</p>
+<p>The random(x,y,z) function takes 3 arguments: x = lo, y = hi, and z =
 seed.  It generates a uniform random number between lo and hi.  The
 normal(x,y,z) function also takes 3 arguments: x = mu, y = sigma, and
 z = seed.  It generates a Gaussian variate centered on mu with
@@ -541,144 +603,136 @@ equal-style variables, every processor uses the same seed so that they
 each generate the same sequence of random numbers.  For atom-style
 variables, a unique seed is created for each processor, based on the
 specified seed.  This effectively generates a different random number
-for each atom being looped over in the atom-style variable.
-</P>
-<P>IMPORTANT NOTE: Internally, there is just one random number generator
+for each atom being looped over in the atom-style variable.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Internally, there is just one random number generator
 for all equal-style variables and one for all atom-style variables.
 If you define multiple variables (of each style) which use the
 random() or normal() math functions, then the internal random number
 generators will only be initialized once, which means only one of the
 specified seeds will determine the sequence of generated random
-numbers.
-</P>
-<P>The ceil(), floor(), and round() functions are those in the C math
+numbers.</p>
+</div>
+<p>The ceil(), floor(), and round() functions are those in the C math
 library.  Ceil() is the smallest integer not less than its argument.
 Floor() if the largest integer not greater than its argument.  Round()
-is the nearest integer to its argument.
-</P>
-<P>The ramp(x,y) function uses the current timestep to generate a value
+is the nearest integer to its argument.</p>
+<p>The ramp(x,y) function uses the current timestep to generate a value
 linearly intepolated between the specified x,y values over the course
-of a run, according to this formula:
-</P>
-<PRE>value = x + (y-x) * (timestep-startstep) / (stopstep-startstep) 
-</PRE>
-<P>The run begins on startstep and ends on stopstep.  Startstep and
-stopstep can span multiple runs, using the <I>start</I> and <I>stop</I> keywords
-of the <A HREF = "run.html">run</A> command.  See the <A HREF = "run.html">run</A> command for
-details of how to do this.
-</P>
-<P>The stagger(x,y) function uses the current timestep to generate a new
-timestep.  X,y > 0 and x > y are required.  The generated timesteps
+of a run, according to this formula:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">value</span> <span class="o">=</span> <span class="n">x</span> <span class="o">+</span> <span class="p">(</span><span class="n">y</span><span class="o">-</span><span class="n">x</span><span class="p">)</span> <span class="o">*</span> <span class="p">(</span><span class="n">timestep</span><span class="o">-</span><span class="n">startstep</span><span class="p">)</span> <span class="o">/</span> <span class="p">(</span><span class="n">stopstep</span><span class="o">-</span><span class="n">startstep</span><span class="p">)</span>
+</pre></div>
+</div>
+<p>The run begins on startstep and ends on stopstep.  Startstep and
+stopstep can span multiple runs, using the <em>start</em> and <em>stop</em> keywords
+of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the <a class="reference internal" href="run.html"><em>run</em></a> command for
+details of how to do this.</p>
+<p>The stagger(x,y) function uses the current timestep to generate a new
+timestep.  X,y &gt; 0 and x &gt; y are required.  The generated timesteps
 increase in a staggered fashion, as the sequence
 x,x+y,2x,2x+y,3x,3x+y,etc.  For any current timestep, the next
 timestep in the sequence is returned.  Thus if stagger(1000,100) is
-used in a variable by the <A HREF = "dump_modify.html">dump_modify every</A>
-command, it will generate the sequence of output timesteps:
-</P>
-<PRE>100,1000,1100,2000,2100,3000,etc 
-</PRE>
-<P>The logfreq(x,y,z) function uses the current timestep to generate a
-new timestep.  X,y,z > 0 and y < z are required.  The generated
+used in a variable by the <a class="reference internal" href="dump_modify.html"><em>dump_modify every</em></a>
+command, it will generate the sequence of output timesteps:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="mi">100</span><span class="p">,</span><span class="mi">1000</span><span class="p">,</span><span class="mi">1100</span><span class="p">,</span><span class="mi">2000</span><span class="p">,</span><span class="mi">2100</span><span class="p">,</span><span class="mi">3000</span><span class="p">,</span><span class="n">etc</span>
+</pre></div>
+</div>
+<p>The logfreq(x,y,z) function uses the current timestep to generate a
+new timestep.  X,y,z &gt; 0 and y &lt; z are required.  The generated
 timesteps are on a base-z logarithmic scale, starting with x, and the
 y value is how many of the z-1 possible timesteps within one
 logarithmic interval are generated.  I.e. the timesteps follow the
 sequence x,2x,3x,...y*x,x*z,2x*z,3x*z,...y*x*z,x*z^2,2x*z^2,etc.  For
 any current timestep, the next timestep in the sequence is returned.
-Thus if logfreq(100,4,10) is used in a variable by the <A HREF = "dump_modify.html">dump_modify
-every</A> command, it will generate this sequence of
-output timesteps:
-</P>
-<PRE>100,200,300,400,1000,2000,3000,4000,10000,20000,etc 
-</PRE>
-<P>The logfreq2(x,y,z) function is similar to logfreq, except a single
+Thus if logfreq(100,4,10) is used in a variable by the <a class="reference internal" href="dump_modify.html"><em>dump_modify every</em></a> command, it will generate this sequence of
+output timesteps:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="mi">100</span><span class="p">,</span><span class="mi">200</span><span class="p">,</span><span class="mi">300</span><span class="p">,</span><span class="mi">400</span><span class="p">,</span><span class="mi">1000</span><span class="p">,</span><span class="mi">2000</span><span class="p">,</span><span class="mi">3000</span><span class="p">,</span><span class="mi">4000</span><span class="p">,</span><span class="mi">10000</span><span class="p">,</span><span class="mi">20000</span><span class="p">,</span><span class="n">etc</span>
+</pre></div>
+</div>
+<p>The logfreq2(x,y,z) function is similar to logfreq, except a single
 logarithmic interval is divided into y equally-spaced timesteps and
-all of them are output.  Y < z is not required.  Thus, if
-logfreq2(100,18,10) is used in a variable by the <A HREF = "dump_modify.html">dump_modify
-every</A> command, then the interval between 100 and
+all of them are output.  Y &lt; z is not required.  Thus, if
+logfreq2(100,18,10) is used in a variable by the <a class="reference internal" href="dump_modify.html"><em>dump_modify every</em></a> command, then the interval between 100 and
 1000 is divided as 900/18 = 50 steps, and it will generate the
-sequence of output timesteps:
-</P>
-<PRE>100,150,200,...950,1000,1500,2000,...9500,10000,15000,etc 
-</PRE>
-<P>The stride(x,y,z) function uses the current timestep to generate a new
-timestep.  X,y >= 0 and z > 0 and x <= y are required.  The generated
+sequence of output timesteps:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="mi">100</span><span class="p">,</span><span class="mi">150</span><span class="p">,</span><span class="mi">200</span><span class="p">,</span><span class="o">...</span><span class="mi">950</span><span class="p">,</span><span class="mi">1000</span><span class="p">,</span><span class="mi">1500</span><span class="p">,</span><span class="mi">2000</span><span class="p">,</span><span class="o">...</span><span class="mi">9500</span><span class="p">,</span><span class="mi">10000</span><span class="p">,</span><span class="mi">15000</span><span class="p">,</span><span class="n">etc</span>
+</pre></div>
+</div>
+<p>The stride(x,y,z) function uses the current timestep to generate a new
+timestep.  X,y &gt;= 0 and z &gt; 0 and x &lt;= y are required.  The generated
 timesteps increase in increments of z, from x to y, i.e. it generates
 the sequece x,x+z,x+2z,...,y.  If y-x is not a multiple of z, then
 similar to the way a for loop operates, the last value will be one
 that does not exceed y.  For any current timestep, the next timestep
 in the sequence is returned.  Thus if stride(1000,2000,100) is used
-in a variable by the <A HREF = "dump_modify.html">dump_modify every</A> command, it
-will generate the sequence of output timesteps:
-</P>
-<PRE>1000,1100,1200, ... ,1900,2000 
-</PRE>
-<P>The stride2(x,y,z,a,b,c) function is similar to the stride() function
+in a variable by the <a class="reference internal" href="dump_modify.html"><em>dump_modify every</em></a> command, it
+will generate the sequence of output timesteps:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="mi">1000</span><span class="p">,</span><span class="mi">1100</span><span class="p">,</span><span class="mi">1200</span><span class="p">,</span> <span class="o">...</span> <span class="p">,</span><span class="mi">1900</span><span class="p">,</span><span class="mi">2000</span>
+</pre></div>
+</div>
+<p>The stride2(x,y,z,a,b,c) function is similar to the stride() function
 except it generates two sets of strided timesteps, one at a coarser
 level and one at a finer level.  Thus it is useful for debugging,
 e.g. to produce output every timestep at the point in simulation when
-a problem occurs.  X,y >= 0 and z > 0 and x <= y are required, as are
-a,b >= 0 and c > 0 and a < b.  Also, a >= x and b <= y are required so
+a problem occurs.  X,y &gt;= 0 and z &gt; 0 and x &lt;= y are required, as are
+a,b &gt;= 0 and c &gt; 0 and a &lt; b.  Also, a &gt;= x and b &lt;= y are required so
 that the second stride is inside the first.  The generated timesteps
 increase in increments of z, starting at x, until a is reached.  At
 that point the timestep increases in increments of c, from a to b,
 then after b, increments by z are resumed until y is reached.  For any
 current timestep, the next timestep in the sequence is returned.  Thus
 if stride(1000,2000,100,1350,1360,1) is used in a variable by the
-<A HREF = "dump_modify.html">dump_modify every</A> command, it will generate the
-sequence of output timesteps:
-</P>
-<PRE>1000,1100,1200,1300,1350,1351,1352, ... 1359,1360,1400,1500, ... ,2000 
-</PRE>
-<P>The vdisplace(x,y) function takes 2 arguments: x = value0 and y =
+<a class="reference internal" href="dump_modify.html"><em>dump_modify every</em></a> command, it will generate the
+sequence of output timesteps:</p>
+<div class="highlight-python"><div class="highlight"><pre>1000,1100,1200,1300,1350,1351,1352, ... 1359,1360,1400,1500, ... ,2000
+</pre></div>
+</div>
+<p>The vdisplace(x,y) function takes 2 arguments: x = value0 and y =
 velocity, and uses the elapsed time to change the value by a linear
 displacement due to the applied velocity over the course of a run,
-according to this formula:
-</P>
-<PRE>value = value0 + velocity*(timestep-startstep)*dt 
-</PRE>
-<P>where dt = the timestep size.
-</P>
-<P>The run begins on startstep.  Startstep can span multiple runs, using
-the <I>start</I> keyword of the <A HREF = "run.html">run</A> command.  See the
-<A HREF = "run.html">run</A> command for details of how to do this.  Note that the
-<A HREF = "thermo_style.html">thermo_style</A> keyword elaplong =
-timestep-startstep.
-</P>
-<P>The swiggle(x,y,z) and cwiggle(x,y,z) functions each take 3 arguments:
+according to this formula:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">value</span> <span class="o">=</span> <span class="n">value0</span> <span class="o">+</span> <span class="n">velocity</span><span class="o">*</span><span class="p">(</span><span class="n">timestep</span><span class="o">-</span><span class="n">startstep</span><span class="p">)</span><span class="o">*</span><span class="n">dt</span>
+</pre></div>
+</div>
+<p>where dt = the timestep size.</p>
+<p>The run begins on startstep.  Startstep can span multiple runs, using
+the <em>start</em> keyword of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
+<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.  Note that the
+<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> keyword elaplong =
+timestep-startstep.</p>
+<p>The swiggle(x,y,z) and cwiggle(x,y,z) functions each take 3 arguments:
 x = value0, y = amplitude, z = period.  They use the elapsed time to
 oscillate the value by a sin() or cos() function over the course of a
-run, according to one of these formulas, where omega = 2 PI / period:
-</P>
-<PRE>value = value0 + Amplitude * sin(omega*(timestep-startstep)*dt)
-value = value0 + Amplitude * (1 - cos(omega*(timestep-startstep)*dt)) 
-</PRE>
-<P>where dt = the timestep size.
-</P>
-<P>The run begins on startstep.  Startstep can span multiple runs, using
-the <I>start</I> keyword of the <A HREF = "run.html">run</A> command.  See the
-<A HREF = "run.html">run</A> command for details of how to do this.  Note that the
-<A HREF = "thermo_style.html">thermo_style</A> keyword elaplong =
-timestep-startstep.
-</P>
-<HR>
-
-<H4>Group and Region Functions 
-</H4>
-<P>Group functions are specified as keywords followed by one or two
-parenthesized arguments.  The first argument <I>ID</I> is the group-ID.
-The <I>dim</I> argument, if it exists, is <I>x</I> or <I>y</I> or <I>z</I>.  The <I>dir</I>
-argument, if it exists, is <I>xmin</I>, <I>xmax</I>, <I>ymin</I>, <I>ymax</I>, <I>zmin</I>, or
-<I>zmax</I>.  The <I>dimdim</I> argument, if it exists, is <I>xx</I> or <I>yy</I> or <I>zz</I>
-or <I>xy</I> or <I>yz</I> or <I>xz</I>.
-</P>
-<P>The group function count() is the number of atoms in the group.  The
+run, according to one of these formulas, where omega = 2 PI / period:</p>
+<div class="highlight-python"><div class="highlight"><pre><span class="n">value</span> <span class="o">=</span> <span class="n">value0</span> <span class="o">+</span> <span class="n">Amplitude</span> <span class="o">*</span> <span class="n">sin</span><span class="p">(</span><span class="n">omega</span><span class="o">*</span><span class="p">(</span><span class="n">timestep</span><span class="o">-</span><span class="n">startstep</span><span class="p">)</span><span class="o">*</span><span class="n">dt</span><span class="p">)</span>
+<span class="n">value</span> <span class="o">=</span> <span class="n">value0</span> <span class="o">+</span> <span class="n">Amplitude</span> <span class="o">*</span> <span class="p">(</span><span class="mi">1</span> <span class="o">-</span> <span class="n">cos</span><span class="p">(</span><span class="n">omega</span><span class="o">*</span><span class="p">(</span><span class="n">timestep</span><span class="o">-</span><span class="n">startstep</span><span class="p">)</span><span class="o">*</span><span class="n">dt</span><span class="p">))</span>
+</pre></div>
+</div>
+<p>where dt = the timestep size.</p>
+<p>The run begins on startstep.  Startstep can span multiple runs, using
+the <em>start</em> keyword of the <a class="reference internal" href="run.html"><em>run</em></a> command.  See the
+<a class="reference internal" href="run.html"><em>run</em></a> command for details of how to do this.  Note that the
+<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> keyword elaplong =
+timestep-startstep.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="group-and-region-functions">
+<h3>Group and Region Functions<a class="headerlink" href="#group-and-region-functions" title="Permalink to this headline">¶</a></h3>
+<p>Group functions are specified as keywords followed by one or two
+parenthesized arguments.  The first argument <em>ID</em> is the group-ID.
+The <em>dim</em> argument, if it exists, is <em>x</em> or <em>y</em> or <em>z</em>.  The <em>dir</em>
+argument, if it exists, is <em>xmin</em>, <em>xmax</em>, <em>ymin</em>, <em>ymax</em>, <em>zmin</em>, or
+<em>zmax</em>.  The <em>dimdim</em> argument, if it exists, is <em>xx</em> or <em>yy</em> or <em>zz</em>
+or <em>xy</em> or <em>yz</em> or <em>xz</em>.</p>
+<p>The group function count() is the number of atoms in the group.  The
 group functions mass() and charge() are the total mass and charge of
 the group.  Xcm() and vcm() return components of the position and
 velocity of the center of mass of the group.  Fcm() returns a
 component of the total force on the group of atoms.  Bound() returns
 the min/max of a particular coordinate for all atoms in the group.
 Gyration() computes the radius-of-gyration of the group of atoms.  See
-the <A HREF = "compute_gyration.html">compute gyration</A> command for a definition
+the <a class="reference internal" href="compute_gyration.html"><em>compute gyration</em></a> command for a definition
 of the formula.  Angmom() returns components of the angular momentum
 of the group of atoms around its center of mass.  Torque() returns
 components of the torque on the group of atoms around its center of
@@ -686,43 +740,37 @@ mass, based on current forces on the atoms.  Inertia() returns one of
 6 components of the symmetric inertia tensor of the group of atoms
 around its center of mass, ordered as Ixx,Iyy,Izz,Ixy,Iyz,Ixz.
 Omega() returns components of the angular velocity of the group of
-atoms around its center of mass.
-</P>
-<P>Region functions are specified exactly the same way as group functions
-except they take an extra final argument <I>IDR</I> which is the region ID.
+atoms around its center of mass.</p>
+<p>Region functions are specified exactly the same way as group functions
+except they take an extra final argument <em>IDR</em> which is the region ID.
 The function is computed for all atoms that are in both the group and
-the region.  If the group is "all", then the only criteria for atom
-inclusion is that it be in the region.
-</P>
-<HR>
-
-<H4>Special Functions 
-</H4>
-<P>Special functions take specific kinds of arguments, meaning their
-arguments cannot be formulas themselves.
-</P>
-<P>The sum(x), min(x), max(x), ave(x), trap(x), and slope(x) functions
-each take 1 argument which is of the form "c_ID" or "c_ID[N]" or
-"f_ID" or "f_ID[N]".  The first two are computes and the second two
+the region.  If the group is &#8220;all&#8221;, then the only criteria for atom
+inclusion is that it be in the region.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="special-functions">
+<h3>Special Functions<a class="headerlink" href="#special-functions" title="Permalink to this headline">¶</a></h3>
+<p>Special functions take specific kinds of arguments, meaning their
+arguments cannot be formulas themselves.</p>
+<p>The sum(x), min(x), max(x), ave(x), trap(x), and slope(x) functions
+each take 1 argument which is of the form &#8220;c_ID&#8221; or &#8220;c_ID[N]&#8221; or
+&#8220;f_ID&#8221; or &#8220;f_ID[N]&#8221;.  The first two are computes and the second two
 are fixes; the ID in the reference should be replaced by the ID of a
 compute or fix defined elsewhere in the input script.  The compute or
 fix must produce either a global vector or array.  If it produces a
-global vector, then the notation without "[N]" should be used.  If
-it produces a global array, then the notation with "[N]" should be
+global vector, then the notation without &#8220;[N]&#8221; should be used.  If
+it produces a global array, then the notation with &#8220;[N]&#8221; should be
 used, when N is an integer, to specify which column of the global
-array is being referenced.
-</P>
-<P>These functions operate on the global vector of inputs and reduce it
+array is being referenced.</p>
+<p>These functions operate on the global vector of inputs and reduce it
 to a single scalar value.  This is analagous to the operation of the
-<A HREF = "compute_reduce.html">compute reduce</A> command, which invokes the same
-functions on per-atom and local vectors.
-</P>
-<P>The sum() function calculates the sum of all the vector elements.  The
+<a class="reference internal" href="compute_reduce.html"><em>compute reduce</em></a> command, which invokes the same
+functions on per-atom and local vectors.</p>
+<p>The sum() function calculates the sum of all the vector elements.  The
 min() and max() functions find the minimum and maximum element
 respectively.  The ave() function is the same as sum() except that it
-divides the result by the length of the vector.
-</P>
-<P>The trap() function is the same as sum() except the first and last
+divides the result by the length of the vector.</p>
+<p>The trap() function is the same as sum() except the first and last
 elements are multiplied by a weighting factor of 1/2 when performing
 the sum.  This effectively implements an integration via the
 trapezoidal rule on the global vector of data.  I.e. consider a set of
@@ -731,94 +779,79 @@ points, equally spaced by 1 in their x coordinate: (1,V1), (2,V2),
 length N.  The integral from 1 to N of these points is trap().  When
 appropriately normalized by the timestep size, this function is useful
 for calculating integrals of time-series data, like that generated by
-the <A HREF = "fix_ave_correlate.html">fix ave/correlate</A> command.
-</P>
-<P>The slope() function uses linear regression to fit a line to the set
+the <a class="reference internal" href="fix_ave_correlate.html"><em>fix ave/correlate</em></a> command.</p>
+<p>The slope() function uses linear regression to fit a line to the set
 of points, equally spaced by 1 in their x coordinate: (1,V1), (2,V2),
 ..., (N,VN), where the Vi are the values in the global vector of
 length N.  The returned value is the slope of the line.  If the line
-has a single point or is vertical, it returns 1.0e20.
-</P>
-<P>The gmask(x) function takes 1 argument which is a group ID.  It
+has a single point or is vertical, it returns 1.0e20.</p>
+<p>The gmask(x) function takes 1 argument which is a group ID.  It
 can only be used in atom-style variables.  It returns a 1 for
-atoms that are in the group, and a 0 for atoms that are not.
-</P>
-<P>The rmask(x) function takes 1 argument which is a region ID.  It can
+atoms that are in the group, and a 0 for atoms that are not.</p>
+<p>The rmask(x) function takes 1 argument which is a region ID.  It can
 only be used in atom-style variables.  It returns a 1 for atoms that
-are in the geometric region, and a 0 for atoms that are not.
-</P>
-<P>The grmask(x,y) function takes 2 arguments.  The first is a group ID,
+are in the geometric region, and a 0 for atoms that are not.</p>
+<p>The grmask(x,y) function takes 2 arguments.  The first is a group ID,
 and the second is a region ID.  It can only be used in atom-style
 variables.  It returns a 1 for atoms that are in both the group and
-region, and a 0 for atoms that are not in both.
-</P>
-<P>The next(x) function takes 1 argument which is a variable ID (not
-"v_foo", just "foo").  It must be for a file-style or atomfile-style
+region, and a 0 for atoms that are not in both.</p>
+<p>The next(x) function takes 1 argument which is a variable ID (not
+&#8220;v_foo&#8221;, just &#8220;foo&#8221;).  It must be for a file-style or atomfile-style
 variable.  Each time the next() function is invoked (i.e. each time
 the equal-style or atom-style variable is evaluated), the following
-steps occur.
-</P>
-<P>For file-style variables, the current string value stored by the
+steps occur.</p>
+<p>For file-style variables, the current string value stored by the
 file-style variable is converted to a numeric value and returned by
 the function.  And the next string value in the file is read and
 stored.  Note that if the line previously read from the file was not a
 numeric string, then it will typically evaluate to 0.0, which is
-likely not what you want.
-</P>
-<P>For atomfile-style variables, the current per-atom values stored by
+likely not what you want.</p>
+<p>For atomfile-style variables, the current per-atom values stored by
 the atomfile-style variable are returned by the function.  And the
-next set of per-atom values in the file is read and stored.
-</P>
-<P>Since file-style and atomfile-style variables read and store the first
+next set of per-atom values in the file is read and stored.</p>
+<p>Since file-style and atomfile-style variables read and store the first
 line of the file or first set of per-atoms values when they are
 defined in the input script, these are the value(s) that will be
 returned the first time the next() function is invoked.  If next() is
 invoked more times than there are lines or sets of lines in the file,
-the variable is deleted, similar to how the <A HREF = "next.html">next</A> command
-operates.
-</P>
-<HR>
-
-<H4>Atom Values and Vectors 
-</H4>
-<P>Atom values take an integer argument I from 1 to N, where I is the
+the variable is deleted, similar to how the <a class="reference internal" href="next.html"><em>next</em></a> command
+operates.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="atom-values-and-vectors">
+<h3>Atom Values and Vectors<a class="headerlink" href="#atom-values-and-vectors" title="Permalink to this headline">¶</a></h3>
+<p>Atom values take an integer argument I from 1 to N, where I is the
 atom-ID, e.g. x[243], which means use the x coordinate of the atom
 with ID = 243.  Or they can take a variable name, specified as v_name,
 where name is the name of the variable, like x[v_myIndex].  The
 variable can be of any style except atom or atom-file variables.  The
 variable is evaluated and the result is expected to be numeric and is
 cast to an integer (i.e. 3.4 becomes 3), to use an an index, which
-must be a value from 1 to N.  Note that a "formula" cannot be used as
+must be a value from 1 to N.  Note that a &#8220;formula&#8221; cannot be used as
 the argument between the brackets, e.g. x[243+10] or
 x[v_myIndex+1] are not allowed.  To do this a single variable can be
-defined that contains the needed formula.
-</P>
-<P>Note that the 0 < atom-ID <= N, where N is the largest atom ID
+defined that contains the needed formula.</p>
+<p>Note that the 0 &lt; atom-ID &lt;= N, where N is the largest atom ID
 in the system.  If an ID is specified for an atom that does not
-currently exist, then the generated value is 0.0.
-</P>
-<P>Atom vectors generate one value per atom, so that a reference like
-"vx" means the x-component of each atom's velocity will be used when
-evaluating the variable.
-</P>
-<P>The meaning of the different atom values and vectors is mostly
+currently exist, then the generated value is 0.0.</p>
+<p>Atom vectors generate one value per atom, so that a reference like
+&#8220;vx&#8221; means the x-component of each atom&#8217;s velocity will be used when
+evaluating the variable.</p>
+<p>The meaning of the different atom values and vectors is mostly
 self-explanatory.  Mol refers to the molecule ID of an atom, and is
-only defined if an <A HREF = "atom_style.html">atom_style</A> is being used that
-defines molecule IDs.
-</P>
-<P>Note that many other atom attributes can be used as inputs to a
-variable by using the <A HREF = "compute_property_atom.html">compute
-property/atom</A> command and then specifying
-a quantity from that compute.
-</P>
-<HR>
-
-<H4>Compute References 
-</H4>
-<P>Compute references access quantities calculated by a
-<A HREF = "compute.html">compute</A>.  The ID in the reference should be replaced by
+only defined if an <a class="reference internal" href="atom_style.html"><em>atom_style</em></a> is being used that
+defines molecule IDs.</p>
+<p>Note that many other atom attributes can be used as inputs to a
+variable by using the <a class="reference internal" href="compute_property_atom.html"><em>compute property/atom</em></a> command and then specifying
+a quantity from that compute.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="compute-references">
+<h3>Compute References<a class="headerlink" href="#compute-references" title="Permalink to this headline">¶</a></h3>
+<p>Compute references access quantities calculated by a
+<a class="reference internal" href="compute.html"><em>compute</em></a>.  The ID in the reference should be replaced by
 the ID of a compute defined elsewhere in the input script.  As
-discussed in the doc page for the <A HREF = "compute.html">compute</A> command,
+discussed in the doc page for the <a class="reference internal" href="compute.html"><em>compute</em></a> command,
 computes can produce global, per-atom, or local values.  Only global
 and per-atom values can be used in a variable.  Computes can also
 produce a scalar, vector, or array.  An equal-style variable can only
@@ -827,35 +860,42 @@ global or per-atom vector or array.  Atom-style variables can use the
 same scalar values.  They can also use per-atom vector values.  A
 vector value can be a per-atom vector itself, or a column of an
 per-atom array.  See the doc pages for individual computes to see what
-kind of values they produce.
-</P>
-<P>Examples of different kinds of compute references are as follows.
+kind of values they produce.</p>
+<p>Examples of different kinds of compute references are as follows.
 There is no ambiguity as to what a reference means, since computes
-only produce global or per-atom quantities, never both.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD >c_ID</TD><TD > global scalar, or per-atom vector</TD></TR>
-<TR><TD >c_ID[I]</TD><TD > Ith element of global vector, or atom I's value in per-atom vector, or Ith column from per-atom array</TD></TR>
-<TR><TD >c_ID[I][J]</TD><TD > I,J element of global array, or atom I's Jth value in per-atom array 
-</TD></TR></TABLE></DIV>
-
-<P>For I and J, integers can be specified or a variable name, specified
+only produce global or per-atom quantities, never both.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="10%" />
+<col width="90%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>c_ID</td>
+<td>global scalar, or per-atom vector</td>
+</tr>
+<tr class="row-even"><td>c_ID[I]</td>
+<td>Ith element of global vector, or atom I&#8217;s value in per-atom vector, or Ith column from per-atom array</td>
+</tr>
+<tr class="row-odd"><td>c_ID[I][J]</td>
+<td>I,J element of global array, or atom I&#8217;s Jth value in per-atom array</td>
+</tr>
+</tbody>
+</table>
+<p>For I and J, integers can be specified or a variable name, specified
 as v_name, where name is the name of the variable.  The rules for this
-syntax are the same as for the "Atom Values and Vectors" discussion
-above.
-</P>
-<P>If a variable containing a compute is evaluated directly in an input
+syntax are the same as for the &#8220;Atom Values and Vectors&#8221; discussion
+above.</p>
+<p>If a variable containing a compute is evaluated directly in an input
 script (not during a run), then the values accessed by the compute
-must be current.  See the discussion below about "Variable Accuracy".
-</P>
-<HR>
-
-<H4>Fix References 
-</H4>
-<P>Fix references access quantities calculated by a <A HREF = "compute.html">fix</A>.
+must be current.  See the discussion below about &#8220;Variable Accuracy&#8221;.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="fix-references">
+<h3>Fix References<a class="headerlink" href="#fix-references" title="Permalink to this headline">¶</a></h3>
+<p>Fix references access quantities calculated by a <a class="reference internal" href="compute.html"><em>fix</em></a>.
 The ID in the reference should be replaced by the ID of a fix defined
 elsewhere in the input script.  As discussed in the doc page for the
-<A HREF = "fix.html">fix</A> command, fixes can produce global, per-atom, or local
+<a class="reference internal" href="fix.html"><em>fix</em></a> command, fixes can produce global, per-atom, or local
 values.  Only global and per-atom values can be used in a variable.
 Fixes can also produce a scalar, vector, or array.  An equal-style
 variable can only use scalar values, which means a global scalar, or
@@ -863,44 +903,49 @@ an element of a global or per-atom vector or array.  Atom-style
 variables can use the same scalar values.  They can also use per-atom
 vector values.  A vector value can be a per-atom vector itself, or a
 column of an per-atom array.  See the doc pages for individual fixes
-to see what kind of values they produce.
-</P>
-<P>The different kinds of fix references are exactly the same as the
-compute references listed in the above table, where "c_" is replaced
-by "f_".  Again, there is no ambiguity as to what a reference means,
-since fixes only produce global or per-atom quantities, never both.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD >f_ID</TD><TD > global scalar, or per-atom vector</TD></TR>
-<TR><TD >f_ID[I]</TD><TD > Ith element of global vector, or atom I's value in per-atom vector, or Ith column from per-atom array</TD></TR>
-<TR><TD >f_ID[I][J]</TD><TD > I,J element of global array, or atom I's Jth value in per-atom array 
-</TD></TR></TABLE></DIV>
-
-<P>For I and J, integers can be specified or a variable name, specified
+to see what kind of values they produce.</p>
+<p>The different kinds of fix references are exactly the same as the
+compute references listed in the above table, where &#8220;<a href="#id1"><span class="problematic" id="id2">c_</span></a>&#8221; is replaced
+by &#8220;<a href="#id3"><span class="problematic" id="id4">f_</span></a>&#8221;.  Again, there is no ambiguity as to what a reference means,
+since fixes only produce global or per-atom quantities, never both.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="10%" />
+<col width="90%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>f_ID</td>
+<td>global scalar, or per-atom vector</td>
+</tr>
+<tr class="row-even"><td>f_ID[I]</td>
+<td>Ith element of global vector, or atom I&#8217;s value in per-atom vector, or Ith column from per-atom array</td>
+</tr>
+<tr class="row-odd"><td>f_ID[I][J]</td>
+<td>I,J element of global array, or atom I&#8217;s Jth value in per-atom array</td>
+</tr>
+</tbody>
+</table>
+<p>For I and J, integers can be specified or a variable name, specified
 as v_name, where name is the name of the variable.  The rules for this
-syntax are the same as for the "Atom Values and Vectors" discussion
-above.
-</P>
-<P>If a variable containing a fix is evaluated directly in an input
+syntax are the same as for the &#8220;Atom Values and Vectors&#8221; discussion
+above.</p>
+<p>If a variable containing a fix is evaluated directly in an input
 script (not during a run), then the values accessed by the fix should
-be current.  See the discussion below about "Variable Accuracy".
-</P>
-<P>Note that some fixes only generate quantities on certain timesteps.
+be current.  See the discussion below about &#8220;Variable Accuracy&#8221;.</p>
+<p>Note that some fixes only generate quantities on certain timesteps.
 If a variable attempts to access the fix on non-allowed timesteps, an
-error is generated.  For example, the <A HREF = "fix_ave_time.html">fix ave/time</A>
+error is generated.  For example, the <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a>
 command may only generate averaged quantities every 100 steps.  See
-the doc pages for individual fix commands for details.
-</P>
-<HR>
-
-<H4>Variable References 
-</H4>
-<P>Variable references access quantities stored or calculated by other
+the doc pages for individual fix commands for details.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="variable-references">
+<h3>Variable References<a class="headerlink" href="#variable-references" title="Permalink to this headline">¶</a></h3>
+<p>Variable references access quantities stored or calculated by other
 variables, which will cause those variables to be evaluated.  The name
 in the reference should be replaced by the name of a variable defined
-elsewhere in the input script. 
-</P>
-<P>As discussed on this doc page, equal-style variables generate a global
+elsewhere in the input script.</p>
+<p>As discussed on this doc page, equal-style variables generate a global
 scalar numeric value; atom-style and atomfile-style variables generate
 a per-atom vector of numeric values; all other variables store a
 string.  The formula for an equal-style variable can use any style of
@@ -910,237 +955,279 @@ string-storing variable is used, the string is converted to a numeric
 value.  Note that this will typically produce a 0.0 if the string is
 not a numeric string, which is likely not what you want.  The formula
 for an atom-style variable can use any style of variable, including
-other atom-style or atomfile-style variables.
-</P>
-<P>Examples of different kinds of variable references are as follows.
+other atom-style or atomfile-style variables.</p>
+<p>Examples of different kinds of variable references are as follows.
 There is no ambiguity as to what a reference means, since variables
-produce only a global scalar or a per-atom vector, never both.
-</P>
-<DIV ALIGN=center><TABLE  BORDER=1 >
-<TR><TD >v_name</TD><TD > scalar, or per-atom vector</TD></TR>
-<TR><TD >v_name[I]</TD><TD > atom I's value in per-atom vector 
-</TD></TR></TABLE></DIV>
-
-<P>For I, an integer can be specified or a variable name, specified as
+produce only a global scalar or a per-atom vector, never both.</p>
+<table border="1" class="docutils">
+<colgroup>
+<col width="24%" />
+<col width="76%" />
+</colgroup>
+<tbody valign="top">
+<tr class="row-odd"><td>v_name</td>
+<td>scalar, or per-atom vector</td>
+</tr>
+<tr class="row-even"><td>v_name[I]</td>
+<td>atom I&#8217;s value in per-atom vector</td>
+</tr>
+</tbody>
+</table>
+<p>For I, an integer can be specified or a variable name, specified as
 v_name, where name is the name of the variable.  The rules for this
-syntax are the same as for the "Atom Values and Vectors" discussion
-above.
-</P>
-<HR>
-
-<P><B>Immediate Evaluation of Variables:</B>
-</P>
-<P>If you want an equal-style variable to be evaluated immediately, it
+syntax are the same as for the &#8220;Atom Values and Vectors&#8221; discussion
+above.</p>
+<hr class="docutils" />
+<p><strong>Immediate Evaluation of Variables:</strong></p>
+<p>If you want an equal-style variable to be evaluated immediately, it
 may be the case that you do not need to define a variable at all.  See
-<A HREF = "Section_commands.html#cmd_2">Section 3.2</A> of the manual, which
-describes the use of "immediate" variables in an input script,
+<a class="reference internal" href="Section_commands.html#cmd-2"><span>Section 3.2</span></a> of the manual, which
+describes the use of &#8220;immediate&#8221; variables in an input script,
 specified as $(formula) with parenthesis, where the formula has the
 same syntax as equal-style variables described on this page.  This
 effectively evaluates a formula immediately without using the variable
-command to define a named variable.
-</P>
-<P>More generally, there is a difference between referencing a variable
-with a leading $ sign (e.g. $x or ${abc}) versus with a leading "v_"
+command to define a named variable.</p>
+<p>More generally, there is a difference between referencing a variable
+with a leading $ sign (e.g. $x or ${abc}) versus with a leading &#8220;<a href="#id5"><span class="problematic" id="id6">v_</span></a>&#8221;
 (e.g. v_x or v_abc).  The former can be used in any input script
 command, including a variable command.  The input script parser
 evaluates the reference variable immediately and substitutes its value
-into the command.  As explained in <A HREF = "Section_commands.html#3_2">Section commands
-3.2</A> for "Parsing rules", you can also use
-un-named "immediate" variables for this purpose.  For example, a
+into the command.  As explained in <span class="xref std std-ref">Section commands 3.2</span> for &#8220;Parsing rules&#8221;, you can also use
+un-named &#8220;immediate&#8221; variables for this purpose.  For example, a
 string like this $((xlo+xhi)/2+sqrt(v_area)) in an input script
 command evaluates the string between the parenthesis as an equal-style
-variable formula.
-</P>
-<P>Referencing a variable with a leading "v_" is an optional or required
-kind of argument for some commands (e.g. the <A HREF = "fix_ave_spatial.html">fix
-ave/spatial</A> or <A HREF = "dump.html">dump custom</A> or
-<A HREF = "thermo_style.html">thermo_style</A> commands) if you wish it to evaluate
+variable formula.</p>
+<p>Referencing a variable with a leading &#8220;<a href="#id7"><span class="problematic" id="id8">v_</span></a>&#8221; is an optional or required
+kind of argument for some commands (e.g. the <a class="reference internal" href="fix_ave_spatial.html"><em>fix ave/spatial</em></a> or <a class="reference internal" href="dump.html"><em>dump custom</em></a> or
+<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> commands) if you wish it to evaluate
 a variable periodically during a run.  It can also be used in a
 variable formula if you wish to reference a second variable.  The
 second variable will be evaluated whenever the first variable is
-evaluated.
-</P>
-<P>As an example, suppose you use this command in your input script to
-define the variable "v" as
-</P>
-<PRE>variable v equal vol 
-</PRE>
-<P>before a run where the simulation box size changes.  You might think
-this will assign the initial volume to the variable "v".  That is not
+evaluated.</p>
+<p>As an example, suppose you use this command in your input script to
+define the variable &#8220;v&#8221; as</p>
+<div class="highlight-python"><div class="highlight"><pre>variable v equal vol
+</pre></div>
+</div>
+<p>before a run where the simulation box size changes.  You might think
+this will assign the initial volume to the variable &#8220;v&#8221;.  That is not
 the case.  Rather it assigns a formula which evaluates the volume
-(using the thermo_style keyword "vol") to the variable "v".  If you
-use the variable "v" in some other command like <A HREF = "fix_ave_time.html">fix
-ave/time</A> then the current volume of the box will be
-evaluated continuously during the run.
-</P>
-<P>If you want to store the initial volume of the system, you can do it
-this way:
-</P>
-<PRE>variable v equal vol
-variable v0 equal $v 
-</PRE>
-<P>The second command will force "v" to be evaluated (yielding the
-initial volume) and assign that value to the variable "v0".  Thus the
-command
-</P>
-<PRE>thermo_style custom step v_v v_v0 
-</PRE>
-<P>would print out both the current and initial volume periodically
-during the run.
-</P>
-<P>Note that it is a mistake to enclose a variable formula in double
-quotes if it contains variables preceeded by $ signs.  For example,
-</P>
-<PRE>variable vratio equal "${vfinal}/${v0}" 
-</PRE>
-<P>This is because the quotes prevent variable substitution (see <A HREF = "Section_commands.html#cmd_2">this
-section</A> on parsing input script
-commands), and thus an error will occur when the formula for "vratio"
-is evaluated later.
-</P>
-<HR>
-
-<P><B>Variable Accuracy:</B>
-</P>
-<P>Obviously, LAMMPS attempts to evaluate variables containing formulas
-(<I>equal</I> and <I>atom</I> style variables) accurately whenever the
+(using the thermo_style keyword &#8220;vol&#8221;) to the variable &#8220;v&#8221;.  If you
+use the variable &#8220;v&#8221; in some other command like <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> then the current volume of the box will be
+evaluated continuously during the run.</p>
+<p>If you want to store the initial volume of the system, you can do it
+this way:</p>
+<div class="highlight-python"><div class="highlight"><pre>variable v equal vol
+variable v0 equal $v
+</pre></div>
+</div>
+<p>The second command will force &#8220;v&#8221; to be evaluated (yielding the
+initial volume) and assign that value to the variable &#8220;v0&#8221;.  Thus the
+command</p>
+<div class="highlight-python"><div class="highlight"><pre>thermo_style custom step v_v v_v0
+</pre></div>
+</div>
+<p>would print out both the current and initial volume periodically
+during the run.</p>
+<p>Note that it is a mistake to enclose a variable formula in double
+quotes if it contains variables preceeded by $ signs.  For example,</p>
+<div class="highlight-python"><div class="highlight"><pre>variable vratio equal &quot;${vfinal}/${v0}&quot;
+</pre></div>
+</div>
+<p>This is because the quotes prevent variable substitution (see <a class="reference internal" href="Section_commands.html#cmd-2"><span>this section</span></a> on parsing input script
+commands), and thus an error will occur when the formula for &#8220;vratio&#8221;
+is evaluated later.</p>
+<hr class="docutils" />
+<p><strong>Variable Accuracy:</strong></p>
+<p>Obviously, LAMMPS attempts to evaluate variables containing formulas
+(<em>equal</em> and <em>atom</em> style variables) accurately whenever the
 evaluation is performed.  Depending on what is included in the
-formula, this may require invoking a <A HREF = "compute.html">compute</A>, either
+formula, this may require invoking a <a class="reference internal" href="compute.html"><em>compute</em></a>, either
 directly or indirectly via a thermo keyword, or accessing a value
 previously calculated by a compute, or accessing a value calculated
-and stored by a <A HREF = "fix.html">fix</A>.  If the compute is one that calculates
+and stored by a <a class="reference internal" href="fix.html"><em>fix</em></a>.  If the compute is one that calculates
 the pressure or energy of the system, then these quantities need to be
 tallied during the evaluation of the interatomic potentials (pair,
-bond, etc) on timesteps that the variable will need the values.
-</P>
-<P>LAMMPS keeps track of all of this during a <A HREF = "run.html">run</A> or <A HREF = "minimize.html">energy
-minimization</A>.  An error will be generated if you
+bond, etc) on timesteps that the variable will need the values.</p>
+<p>LAMMPS keeps track of all of this during a <a class="reference internal" href="run.html"><em>run</em></a> or <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>.  An error will be generated if you
 attempt to evaluate a variable on timesteps when it cannot produce
-accurate values.  For example, if a <A HREF = "thermo_style.html">thermo_style
-custom</A> command prints a variable which accesses
-values stored by a <A HREF = "fix_ave_time.html">fix ave/time</A> command and the
+accurate values.  For example, if a <a class="reference internal" href="thermo_style.html"><em>thermo_style custom</em></a> command prints a variable which accesses
+values stored by a <a class="reference internal" href="fix_ave_time.html"><em>fix ave/time</em></a> command and the
 timesteps on which thermo output is generated are not multiples of the
-averaging frequency used in the fix command, then an error will occur.
-</P>
-<P>An input script can also request variables be evaluated before or
+averaging frequency used in the fix command, then an error will occur.</p>
+<p>An input script can also request variables be evaluated before or
 after or in between runs, e.g. by including them in a
-<A HREF = "print.html">print</A> command.  In this case, if a compute is needed to
+<a class="reference internal" href="print.html"><em>print</em></a> command.  In this case, if a compute is needed to
 evaluate a variable (either directly or indirectly), LAMMPS will not
 invoke the compute, but it will use a value previously calculated by
 the compute, and can do this only if it was invoked on the current
 timestep.  Fixes will always provide a quantity needed by a variable,
 but the quantity may or may not be current.  This leads to one of
-three kinds of behavior:
-</P>
-<P>(1) The variable may be evaluated accurately.  If it contains
+three kinds of behavior:</p>
+<p>(1) The variable may be evaluated accurately.  If it contains
 references to a compute or fix, and these values were calculated on
 the last timestep of a preceeding run, then they will be accessed and
-used by the variable and the result will be accurate.
-</P>
-<P>(2) LAMMPS may not be able to evaluate the variable and will generate
+used by the variable and the result will be accurate.</p>
+<p>(2) LAMMPS may not be able to evaluate the variable and will generate
 an error message stating so.  For example, if the variable requires a
-quantity from a <A HREF = "compute.html">compute</A> that has not been invoked on
+quantity from a <a class="reference internal" href="compute.html"><em>compute</em></a> that has not been invoked on
 the current timestep, LAMMPS will generate an error.  This means, for
 example, that such a variable cannot be evaluated before the first run
 has occurred.  Likewise, in between runs, a variable containing a
 compute cannot be evaluated unless the compute was invoked on the last
-timestep of the preceding run, e.g. by thermodynamic output.
-</P>
-<P>One way to get around this problem is to perform a 0-timestep run
-before using the variable.  For example, these commands
-</P>
-<PRE>variable t equal temp
-print "Initial temperature = $t"
-run 1000 
-</PRE>
-<P>will generate an error if the run is the first run specified in the
-input script, because generating a value for the "t" variable requires
-a compute for calculating the temperature to be invoked.
-</P>
-<P>However, this sequence of commands would be fine:
-</P>
-<PRE>run 0
+timestep of the preceding run, e.g. by thermodynamic output.</p>
+<p>One way to get around this problem is to perform a 0-timestep run
+before using the variable.  For example, these commands</p>
+<div class="highlight-python"><div class="highlight"><pre>variable t equal temp
+print &quot;Initial temperature = $t&quot;
+run 1000
+</pre></div>
+</div>
+<p>will generate an error if the run is the first run specified in the
+input script, because generating a value for the &#8220;t&#8221; variable requires
+a compute for calculating the temperature to be invoked.</p>
+<p>However, this sequence of commands would be fine:</p>
+<div class="highlight-python"><div class="highlight"><pre>run 0
 variable t equal temp
-print "Initial temperature = $t"
-run 1000 
-</PRE>
-<P>The 0-timestep run initializes and invokes various computes, including
+print &quot;Initial temperature = $t&quot;
+run 1000
+</pre></div>
+</div>
+<p>The 0-timestep run initializes and invokes various computes, including
 the one for temperature, so that the value it stores is current and
-can be accessed by the variable "t" after the run has completed.  Note
+can be accessed by the variable &#8220;t&#8221; after the run has completed.  Note
 that a 0-timestep run does not alter the state of the system, so it
 does not change the input state for the 1000-timestep run that
 follows.  Also note that the 0-timestep run must actually use and
-invoke the compute in question (e.g. via <A HREF = "thermo_style.html">thermo</A> or
-<A HREF = "dump.html">dump</A> output) in order for it to enable the compute to be
+invoke the compute in question (e.g. via <a class="reference internal" href="thermo_style.html"><em>thermo</em></a> or
+<a class="reference internal" href="dump.html"><em>dump</em></a> output) in order for it to enable the compute to be
 used in a variable after the run.  Thus if you are trying to print a
 variable that uses a compute you have defined, you can insure it is
 invoked on the last timestep of the preceding run by including it in
-thermodynamic output.
-</P>
-<P>Unlike computes, <A HREF = "fix.html">fixes</A> will never generate an error if
+thermodynamic output.</p>
+<p>Unlike computes, <a class="reference internal" href="fix.html"><em>fixes</em></a> will never generate an error if
 their values are accessed by a variable in between runs.  They always
 return some value to the variable.  However, the value may not be what
 you expect if the fix has not yet calculated the quantity of interest
-or it is not current.  For example, the <A HREF = "fix_indent.html">fix indent</A>
+or it is not current.  For example, the <a class="reference internal" href="fix_indent.html"><em>fix indent</em></a>
 command stores the force on the indenter.  But this is not computed
 until a run is performed.  Thus if a variable attempts to print this
 value before the first run, zeroes will be output.  Again, performing
-a 0-timestep run before printing the variable has the desired effect.
-</P>
-<P>(3) The variable may be evaluated incorrectly and LAMMPS may have no
+a 0-timestep run before printing the variable has the desired effect.</p>
+<p>(3) The variable may be evaluated incorrectly and LAMMPS may have no
 way to detect this has occurred.  Consider the following sequence of
-commands:
-</P>
-<PRE>pair_coeff 1 1 1.0 1.0
+commands:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff 1 1 1.0 1.0
 run 1000
 pair_coeff 1 1 1.5 1.0
 variable e equal pe
-print "Final potential energy = $e" 
-</PRE>
-<P>The first run is performed using one setting for the pairwise
-potential defined by the <A HREF = "pair_style.html">pair_style</A> and
-<A HREF = "pair_coeff.html">pair_coeff</A> commands.  The potential energy is
-evaluated on the final timestep and stored by the <A HREF = "compute_pe.html">compute
-pe</A> compute (this is done by the
-<A HREF = "thermo_style.html">thermo_style</A> command).  Then a pair coefficient is
+print &quot;Final potential energy = $e&quot;
+</pre></div>
+</div>
+<p>The first run is performed using one setting for the pairwise
+potential defined by the <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> and
+<a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> commands.  The potential energy is
+evaluated on the final timestep and stored by the <a class="reference internal" href="compute_pe.html"><em>compute pe</em></a> compute (this is done by the
+<a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command).  Then a pair coefficient is
 changed, altering the potential energy of the system.  When the
-potential energy is printed via the "e" variable, LAMMPS will use the
-potential energy value stored by the <A HREF = "compute_pe.html">compute pe</A>
+potential energy is printed via the &#8220;e&#8221; variable, LAMMPS will use the
+potential energy value stored by the <a class="reference internal" href="compute_pe.html"><em>compute pe</em></a>
 compute, thinking it is current.  There are many other commands which
 could alter the state of the system between runs, causing a variable
-to evaluate incorrectly.
-</P>
-<P>The solution to this issue is the same as for case (2) above, namely
+to evaluate incorrectly.</p>
+<p>The solution to this issue is the same as for case (2) above, namely
 perform a 0-timestep run before the variable is evaluated to insure
 the system is up-to-date.  For example, this sequence of commands
 would print a potential energy that reflected the changed pairwise
-coefficient:
-</P>
-<PRE>pair_coeff 1 1 1.0 1.0
+coefficient:</p>
+<div class="highlight-python"><div class="highlight"><pre>pair_coeff 1 1 1.0 1.0
 run 1000
 pair_coeff 1 1 1.5 1.0
 run 0
 variable e equal pe
-print "Final potential energy = $e" 
-</PRE>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>Indexing any formula element by global atom ID, such as an atom value,
+print &quot;Final potential energy = $e&quot;
+</pre></div>
+</div>
+</div>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>Indexing any formula element by global atom ID, such as an atom value,
 requires the atom style to use a global mapping in order to look up
 the vector indices.  By default, only atom styles with molecular
-information create global maps.  The <A HREF = "atom_modify.html">atom_modify
-map</A> command can override the default.
-</P>
-<P>All <I>universe</I>- and <I>uloop</I>-style variables defined in an input script
-must have the same number of values.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "next.html">next</A>, <A HREF = "jump.html">jump</A>, <A HREF = "include.html">include</A>,
-<A HREF = "temper.html">temper</A>, <A HREF = "fix_print.html">fix print</A>, <A HREF = "print.html">print</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+information create global maps.  The <a class="reference internal" href="atom_modify.html"><em>atom_modify map</em></a> command can override the default.</p>
+<p>All <em>universe</em>- and <em>uloop</em>-style variables defined in an input script
+must have the same number of values.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="next.html"><em>next</em></a>, <a class="reference internal" href="jump.html"><em>jump</em></a>, <a class="reference internal" href="include.html"><em>include</em></a>,
+<a class="reference internal" href="temper.html"><em>temper</em></a>, <a class="reference internal" href="fix_print.html"><em>fix print</em></a>, <a class="reference internal" href="print.html"><em>print</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
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\ No newline at end of file
diff --git a/doc/velocity.html b/doc/velocity.html
index 5e06774da6..aa82e906d3 100644
--- a/doc/velocity.html
+++ b/doc/velocity.html
@@ -1,100 +1,212 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
+<!--[if gt IE 8]><!--> <html class="no-js" lang="en" > <!--<![endif]-->
+<head>
+  <meta charset="utf-8">
+  
+  <meta name="viewport" content="width=device-width, initial-scale=1.0">
+  
+  <title>velocity command &mdash; LAMMPS 15 May 2015 version documentation</title>
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
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-
-
-<HR>
-
-<H3>velocity command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>velocity group-ID style args keyword value ... 
-</PRE>
-<UL><LI>group-ID = ID of group of atoms whose velocity will be changed 
-
-<LI>style = <I>create</I> or <I>set</I> or <I>scale</I> or <I>ramp</I> or <I>zero</I> 
-
-<PRE>  <I>create</I> args = temp seed
+      
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+        <div class="rst-content">
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+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>velocity command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="velocity-command">
+<span id="index-0"></span><h1>velocity command<a class="headerlink" href="#velocity-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>velocity group-ID style args keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>group-ID = ID of group of atoms whose velocity will be changed</li>
+<li>style = <em>create</em> or <em>set</em> or <em>scale</em> or <em>ramp</em> or <em>zero</em></li>
+</ul>
+<pre class="literal-block">
+<em>create</em> args = temp seed
     temp = temperature value (temperature units)
     seed = random # seed (positive integer)
-  <I>set</I> args = vx vy vz
+  <em>set</em> args = vx vy vz
     vx,vy,vz = velocity value or NULL (velocity units)
     any of vx,vy,vz van be a variable (see below)
-  <I>scale</I> arg = temp
+  <em>scale</em> arg = temp
     temp = temperature value (temperature units)
-  <I>ramp</I> args = vdim vlo vhi dim clo chi
-    vdim = <I>vx</I> or <I>vy</I> or <I>vz</I>
+  <em>ramp</em> args = vdim vlo vhi dim clo chi
+    vdim = <em>vx</em> or <em>vy</em> or <em>vz</em>
     vlo,vhi = lower and upper velocity value (velocity units)
-    dim = <I>x</I> or <I>y</I> or <I>z</I>
+    dim = <em>x</em> or <em>y</em> or <em>z</em>
     clo,chi = lower and upper coordinate bound (distance units)
-  <I>zero</I> arg = <I>linear</I> or <I>angular</I>
-    <I>linear</I> = zero the linear momentum
-    <I>angular</I> = zero the angular momentum 
-</PRE>
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>dist</I> or <I>sum</I> or <I>mom</I> or <I>rot</I> or <I>temp</I> or <I>bias</I> or <I>loop</I> or <I>units</I> 
-
-<PRE>  <I>dist</I> value = <I>uniform</I> or <I>gaussian</I>
-  <I>sum</I> value = <I>no</I> or <I>yes</I>
-  <I>mom</I> value = <I>no</I> or <I>yes</I> 
-  <I>rot</I> value = <I>no</I> or <I>yes</I> 
-  <I>temp</I> value = temperature compute ID
-  <I>bias</I> value = <I>no</I> or <I>yes</I> 
-  <I>loop</I> value = <I>all</I> or <I>local</I> or <I>geom</I>
-  <I>rigid</I> value = fix-ID
+  <em>zero</em> arg = <em>linear</em> or <em>angular</em>
+    <em>linear</em> = zero the linear momentum
+    <em>angular</em> = zero the angular momentum
+</pre>
+<ul class="simple">
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>dist</em> or <em>sum</em> or <em>mom</em> or <em>rot</em> or <em>temp</em> or <em>bias</em> or <em>loop</em> or <em>units</em></li>
+</ul>
+<pre class="literal-block">
+<em>dist</em> value = <em>uniform</em> or <em>gaussian</em>
+  <em>sum</em> value = <em>no</em> or <em>yes</em>
+  <em>mom</em> value = <em>no</em> or <em>yes</em>
+  <em>rot</em> value = <em>no</em> or <em>yes</em>
+  <em>temp</em> value = temperature compute ID
+  <em>bias</em> value = <em>no</em> or <em>yes</em>
+  <em>loop</em> value = <em>all</em> or <em>local</em> or <em>geom</em>
+  <em>rigid</em> value = fix-ID
     fix-ID = ID of rigid body fix
-  <I>units</I> value = <I>box</I> or <I>lattice</I> 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>velocity all create 300.0 4928459 rot yes dist gaussian
+  <em>units</em> value = <em>box</em> or <em>lattice</em>
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>velocity all create 300.0 4928459 rot yes dist gaussian
 velocity border set NULL 4.0 v_vz sum yes units box
 velocity flow scale 300.0
 velocity flow ramp vx 0.0 5.0 y 5 25 temp mytemp
-velocity all zero linear 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Set or change the velocities of a group of atoms in one of several
+velocity all zero linear
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Set or change the velocities of a group of atoms in one of several
 styles.  For each style, there are required arguments and optional
 keyword/value parameters.  Not all options are used by each style.
-Each option has a default as listed below.
-</P>
-<P>The <I>create</I> style generates an ensemble of velocities using a random
-number generator with the specified seed as the specified temperature.
-</P>
-<P>The <I>set</I> style sets the velocities of all atoms in the group to the
+Each option has a default as listed below.</p>
+<p>The <em>create</em> style generates an ensemble of velocities using a random
+number generator with the specified seed as the specified temperature.</p>
+<p>The <em>set</em> style sets the velocities of all atoms in the group to the
 specified values.  If any component is specified as NULL, then it is
 not set.  Any of the vx,vy,vz velocity components can be specified as
-an equal-style or atom-style <A HREF = "variable.html">variable</A>.  If the value
+an equal-style or atom-style <a class="reference internal" href="variable.html"><em>variable</em></a>.  If the value
 is a variable, it should be specified as v_name, where name is the
 variable name.  In this case, the variable will be evaluated, and its
 value used to determine the velocity component.  Note that if a
 variable is used, the velocity it calculates must be in box units, not
-lattice units; see the discussion of the <I>units</I> keyword below.
-</P>
-<P>Equal-style variables can specify formulas with various mathematical
-functions, and include <A HREF = "thermo_style.html">thermo_style</A> command
-keywords for the simulation box parameters or other parameters.
-</P>
-<P>Atom-style variables can specify the same formulas as equal-style
+lattice units; see the discussion of the <em>units</em> keyword below.</p>
+<p>Equal-style variables can specify formulas with various mathematical
+functions, and include <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a> command
+keywords for the simulation box parameters or other parameters.</p>
+<p>Atom-style variables can specify the same formulas as equal-style
 variables but can also include per-atom values, such as atom
 coordinates.  Thus it is easy to specify a spatially-dependent
-velocity field.
-</P>
-<P>The <I>scale</I> style computes the current temperature of the group of
-atoms and then rescales the velocities to the specified temperature.
-</P>
-<P>The <I>ramp</I> style is similar to that used by the <A HREF = "compute_temp_ramp.html">compute
-temp/ramp</A> command.  Velocities ramped
+velocity field.</p>
+<p>The <em>scale</em> style computes the current temperature of the group of
+atoms and then rescales the velocities to the specified temperature.</p>
+<p>The <em>ramp</em> style is similar to that used by the <a class="reference internal" href="compute_temp_ramp.html"><em>compute temp/ramp</em></a> command.  Velocities ramped
 uniformly from vlo to vhi are applied to dimension vx, or vy, or vz.
 The value assigned to a particular atom depends on its relative
 coordinate value (in dim) from clo to chi.  For the example above, an
@@ -102,169 +214,206 @@ atom with y-coordinate of 10 (1/4 of the way from 5 to 25), would be
 assigned a x-velocity of 1.25 (1/4 of the way from 0.0 to 5.0).  Atoms
 outside the coordinate bounds (less than 5 or greater than 25 in this
 case), are assigned velocities equal to vlo or vhi (0.0 or 5.0 in this
-case).
-</P>
-<P>The <I>zero</I> style adjusts the velocities of the group of atoms so that
+case).</p>
+<p>The <em>zero</em> style adjusts the velocities of the group of atoms so that
 the aggregate linear or angular momentum is zero.  No other changes
-are made to the velocities of the atoms.  If the <I>rigid</I> option is
+are made to the velocities of the atoms.  If the <em>rigid</em> option is
 specified (see below), then the zeroing is performed on individual
-rigid bodies, as defined by the <A HREF = "fix_rigid.html">fix rigid or fix
-rigid/small</A> commands.  In other words, zero linear
+rigid bodies, as defined by the <a class="reference internal" href="fix_rigid.html"><em>fix rigid or fix rigid/small</em></a> commands.  In other words, zero linear
 will set the linear momentum of each rigid body to zero, and zero
 angular will set the angular momentum of each rigid body to zero.
 This is done by adjusting the velocities of the atoms in each rigid
-body.
-</P>
-<P>All temperatures specified in the velocity command are in temperature
-units; see the <A HREF = "units.html">units</A> command.  The units of velocities and
-coordinates depend on whether the <I>units</I> keyword is set to <I>box</I> or
-<I>lattice</I>, as discussed below.
-</P>
-<P>For all styles, no atoms are assigned z-component velocities if the
-simulation is 2d; see the <A HREF = "dimension.html">dimension</A> command.
-</P>
-<HR>
-
-<P>The keyword/value options are used in the following ways by the
-various styles.
-</P>
-<P>The <I>dist</I> keyword is used by <I>create</I>.  The ensemble of generated
-velocities can be a <I>uniform</I> distribution from some minimum to
+body.</p>
+<p>All temperatures specified in the velocity command are in temperature
+units; see the <a class="reference internal" href="units.html"><em>units</em></a> command.  The units of velocities and
+coordinates depend on whether the <em>units</em> keyword is set to <em>box</em> or
+<em>lattice</em>, as discussed below.</p>
+<p>For all styles, no atoms are assigned z-component velocities if the
+simulation is 2d; see the <a class="reference internal" href="dimension.html"><em>dimension</em></a> command.</p>
+<hr class="docutils" />
+<p>The keyword/value options are used in the following ways by the
+various styles.</p>
+<p>The <em>dist</em> keyword is used by <em>create</em>.  The ensemble of generated
+velocities can be a <em>uniform</em> distribution from some minimum to
 maximum value, scaled to produce the requested temperature.  Or it can
-be a <I>gaussian</I> distribution with a mean of 0.0 and a sigma scaled to
-produce the requested temperature.
-</P>
-<P>The <I>sum</I> keyword is used by all styles, except <I>zero</I>.  The new
+be a <em>gaussian</em> distribution with a mean of 0.0 and a sigma scaled to
+produce the requested temperature.</p>
+<p>The <em>sum</em> keyword is used by all styles, except <em>zero</em>.  The new
 velocities will be added to the existing ones if sum = yes, or will
-replace them if sum = no.
-</P>
-<P>The <I>mom</I> and <I>rot</I> keywords are used by <I>create</I>.  If mom = yes, the
+replace them if sum = no.</p>
+<p>The <em>mom</em> and <em>rot</em> keywords are used by <em>create</em>.  If mom = yes, the
 linear momentum of the newly created ensemble of velocities is zeroed;
-if rot = yes, the angular momentum is zeroed.
-</P>
-<P>*line
-</P>
-<P>If specified, the <I>temp</I> keyword is used by <I>create</I> and <I>scale</I> to
-specify a <A HREF = "compute.html">compute</A> that calculates temperature in a
+if rot = yes, the angular momentum is zeroed.</p>
+<p><a href="#id1"><span class="problematic" id="id2">*</span></a>line</p>
+<p>If specified, the <em>temp</em> keyword is used by <em>create</em> and <em>scale</em> to
+specify a <a class="reference internal" href="compute.html"><em>compute</em></a> that calculates temperature in a
 desired way, e.g. by first subtracting out a velocity bias, as
-discussed in <A HREF = "Section_howto.html#howto_15">Section howto 16</A> of the doc
-pages.  If this keyword is not specified, <I>create</I> and <I>scale</I>
+discussed in <a class="reference internal" href="Section_howto.html#howto-15"><span>Section howto 16</span></a> of the doc
+pages.  If this keyword is not specified, <em>create</em> and <em>scale</em>
 calculate temperature using a compute that is defined internally as
-follows:
-</P>
-<PRE>compute velocity_temp group-ID temp 
-</PRE>
-<P>where group-ID is the same ID used in the velocity command. i.e. the
+follows:</p>
+<div class="highlight-python"><div class="highlight"><pre>compute velocity_temp group-ID temp
+</pre></div>
+</div>
+<p>where group-ID is the same ID used in the velocity command. i.e. the
 group of atoms whose velocity is being altered.  This compute is
-deleted when the velocity command is finished.  See the <A HREF = "compute_temp.html">compute
-temp</A> command for details.  If the calculated
+deleted when the velocity command is finished.  See the <a class="reference internal" href="compute_temp.html"><em>compute temp</em></a> command for details.  If the calculated
 temperature should have degrees-of-freedom removed due to fix
 constraints (e.g. SHAKE or rigid-body constraints), then the
 appropriate fix command must be specified before the velocity command
-is issued.
-</P>
-<P>The <I>bias</I> keyword with a <I>yes</I> setting is used by <I>create</I> and
-<I>scale</I>, but only if the <I>temp</I> keyword is also used to specify a
-<A HREF = "compute.html">compute</A> that calculates temperature in a desired way.
+is issued.</p>
+<p>The <em>bias</em> keyword with a <em>yes</em> setting is used by <em>create</em> and
+<em>scale</em>, but only if the <em>temp</em> keyword is also used to specify a
+<a class="reference internal" href="compute.html"><em>compute</em></a> that calculates temperature in a desired way.
 If the temperature compute also calculates a velocity bias, the the
-bias is subtracted from atom velocities before the <I>create</I> and
-<I>scale</I> operations are performed.  After the operations, the bias is
-added back to the atom velocities.  See <A HREF = "Section_howto.html#howto_15">Section howto
-16</A> of the doc pages for more discussion
+bias is subtracted from atom velocities before the <em>create</em> and
+<em>scale</em> operations are performed.  After the operations, the bias is
+added back to the atom velocities.  See <a class="reference internal" href="Section_howto.html#howto-15"><span>Section howto 16</span></a> of the doc pages for more discussion
 of temperature computes with biases.  Note that the velocity bias is
 only applied to atoms in the temperature compute specified with the
-<I>temp</I> keyword.
-</P>
-<P>As an example, assume atoms are currently streaming in a flow
-direction (which could be separately initialized with the <I>ramp</I>
+<em>temp</em> keyword.</p>
+<p>As an example, assume atoms are currently streaming in a flow
+direction (which could be separately initialized with the <em>ramp</em>
 style), and you wish to initialize their thermal velocity to a desired
 temperature.  In this context thermal velocity means the per-particle
 velocity that remains when the streaming velocity is subtracted.  This
-can be done using the <I>create</I> style with the <I>temp</I> keyword
-specifying the ID of a <A HREF = "compute_temp_ramp.html">compute temp/ramp</A> or
-<A HREF = "compute_temp_profile.html">compute temp/profile</A> command, and the
-<I>bias</I> keyword set to a <I>yes</I> value.
-</P>
-<HR>
-
-<P>The <I>loop</I> keyword is used by <I>create</I> in the following ways.
-</P>
-<P>If loop = all, then each processor loops over all atoms in the
+can be done using the <em>create</em> style with the <em>temp</em> keyword
+specifying the ID of a <a class="reference internal" href="compute_temp_ramp.html"><em>compute temp/ramp</em></a> or
+<a class="reference internal" href="compute_temp_profile.html"><em>compute temp/profile</em></a> command, and the
+<em>bias</em> keyword set to a <em>yes</em> value.</p>
+<hr class="docutils" />
+<p>The <em>loop</em> keyword is used by <em>create</em> in the following ways.</p>
+<p>If loop = all, then each processor loops over all atoms in the
 simulation to create velocities, but only stores velocities for atoms
 it owns.  This can be a slow loop for a large simulation.  If atoms
 were read from a data file, the velocity assigned to a particular atom
 will be the same, independent of how many processors are being used.
 This will not be the case if atoms were created using the
-<A HREF = "create_atoms.html">create_atoms</A> command, since atom IDs will likely
-be assigned to atoms differently.
-</P>
-<P>If loop = local, then each processor loops over only its atoms to
+<a class="reference internal" href="create_atoms.html"><em>create_atoms</em></a> command, since atom IDs will likely
+be assigned to atoms differently.</p>
+<p>If loop = local, then each processor loops over only its atoms to
 produce velocities.  The random number seed is adjusted to give a
 different set of velocities on each processor.  This is a fast loop,
 but the velocity assigned to a particular atom will depend on which
 processor owns it.  Thus the results will always be different when a
-simulation is run on a different number of processors.
-</P>
-<P>If loop = geom, then each processor loops over only its atoms.  For
-each atom a unique random number seed is created, based on the atom's
+simulation is run on a different number of processors.</p>
+<p>If loop = geom, then each processor loops over only its atoms.  For
+each atom a unique random number seed is created, based on the atom&#8217;s
 xyz coordinates.  A velocity is generated using that seed.  This is a
 fast loop and the velocity assigned to a particular atom will be the
 same, independent of how many processors are used.  However, the set
-of generated velocities may be more correlated than if the <I>all</I> or
-<I>local</I> keywords are used.
-</P>
-<P>Note that the <I>loop geom</I> keyword will not necessarily assign
+of generated velocities may be more correlated than if the <em>all</em> or
+<em>local</em> keywords are used.</p>
+<p>Note that the <em>loop geom</em> keyword will not necessarily assign
 identical velocities for two simulations run on different machines.
 This is because the computations based on xyz coordinates are
 sensitive to tiny differences in the double-precision value for a
-coordinate as stored on a particular machine.
-</P>
-<HR>
-
-<P>The <I>rigid</I> keyword only has meaning when used with the <I>zero</I> style.
-It allows specification of a fix-ID for one of the <A HREF = "fix_rigid.html">rigid-body
-fix</A> variants which defines a set of rigid bodies.  The
+coordinate as stored on a particular machine.</p>
+<hr class="docutils" />
+<p>The <em>rigid</em> keyword only has meaning when used with the <em>zero</em> style.
+It allows specification of a fix-ID for one of the <a class="reference internal" href="fix_rigid.html"><em>rigid-body fix</em></a> variants which defines a set of rigid bodies.  The
 zeroing of linear or angular momentum is then performed for each rigid
-body defined by the fix, as described above.
-</P>
-<P>The <I>units</I> keyword is used by <I>set</I> and <I>ramp</I>.  If units = box, 
+body defined by the fix, as described above.</p>
+<p>The <em>units</em> keyword is used by <em>set</em> and <em>ramp</em>.  If units = box,
 the velocities and coordinates specified in the velocity command are
-in the standard units described by the <A HREF = "units.html">units</A> command
+in the standard units described by the <a class="reference internal" href="units.html"><em>units</em></a> command
 (e.g. Angstroms/fmsec for real units).  If units = lattice, velocities
 are in units of lattice spacings per time (e.g. spacings/fmsec) and
-coordinates are in lattice spacings.  The <A HREF = "lattice.html">lattice</A>
-command must have been previously used to define the lattice spacing.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>Assigning a temperature via the <I>create</I> style to a system with <A HREF = "fix_rigid.html">rigid
-bodies</A> or <A HREF = "fix_shake.html">SHAKE constraints</A> may not
+coordinates are in lattice spacings.  The <a class="reference internal" href="lattice.html"><em>lattice</em></a>
+command must have been previously used to define the lattice spacing.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>Assigning a temperature via the <em>create</em> style to a system with <a class="reference internal" href="fix_rigid.html"><em>rigid bodies</em></a> or <a class="reference internal" href="fix_shake.html"><em>SHAKE constraints</em></a> may not
 have the desired outcome for two reasons.  First, the velocity command
 can be invoked before all of the relevant fixes are created and
 initialized and the number of adjusted degrees of freedom (DOFs) is
 known.  Thus it is not possible to compute the target temperature
 correctly.  Second, the assigned velocities may be partially canceled
 when constraints are first enforced, leading to a different
-temperature than desired.  A workaround for this is to perform a <A HREF = "run.html">run
-0</A> command, which insures all DOFs are accounted for
+temperature than desired.  A workaround for this is to perform a <a class="reference internal" href="run.html"><em>run 0</em></a> command, which insures all DOFs are accounted for
 properly, and then rescale the temperature to the desired value before
-performing a simulation.  For example:
-</P>
-<PRE>velocity all create 300.0 12345
+performing a simulation.  For example:</p>
+<div class="highlight-python"><div class="highlight"><pre>velocity all create 300.0 12345
 run 0                             # temperature may not be 300K
-velocity all scale 300.0          # now it should be 
-</PRE>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "fix_rigid.html">fix rigid</A>, <A HREF = "fix_shake.html">fix shake</A>,
-<A HREF = "lattice.html">lattice</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The keyword defaults are dist = uniform, sum = no, mom = yes, rot =
+velocity all scale 300.0          # now it should be
+</pre></div>
+</div>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="fix_rigid.html"><em>fix rigid</em></a>, <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a>,
+<a class="reference internal" href="lattice.html"><em>lattice</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The keyword defaults are dist = uniform, sum = no, mom = yes, rot =
 no, bias = no, loop = all, and units = lattice.  The temp and rigid
-keywords are not defined by default.
-</P>
-</HTML>
+keywords are not defined by default.</p>
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diff --git a/doc/write_data.html b/doc/write_data.html
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+++ b/doc/write_data.html
@@ -1,131 +1,304 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
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+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
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-
-
-<HR>
-
-<H3>write_data command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>write_data file keyword value ... 
-</PRE>
-<UL><LI>file = name of data file to write out 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>pair</I> or <I>nocoeff</I> 
-
-<PRE>  <I>nocoeff</I> = do not write out force field info
-  <I>pair</I> value = <I>ii</I> or <I>ij</I>
-    <I>ii</I> = write one line of pair coefficient info per atom type
-    <I>ij</I> = write one line of pair coefficient info per IJ atom type pair 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>write_data data.polymer
-write_data data.* 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Write a data file in text format of the current state of the
-simulation.  Data files can be read by the <A HREF = "read_data.html">read data</A>
-command to begin a simulation.  The <A HREF = "read_data.html">read_data</A> command
-also describes their format.
-</P>
-<P>Similar to <A HREF = "dump.html">dump</A> files, the data filename can contain a "*"
-wild-card character.  The "*" is replaced with the current timestep
-value.
-</P>
-<P>IMPORTANT NOTE: The write-data command is not yet fully implemented in
+      
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+            <a href="Section_commands.html#comm">Commands</a>
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+  <hr/>
+  
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+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="write-data-command">
+<span id="index-0"></span><h1>write_data command<a class="headerlink" href="#write-data-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>write_data file keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>file = name of data file to write out</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>pair</em> or <em>nocoeff</em></li>
+</ul>
+<pre class="literal-block">
+<em>nocoeff</em> = do not write out force field info
+  <em>pair</em> value = <em>ii</em> or <em>ij</em>
+    <em>ii</em> = write one line of pair coefficient info per atom type
+    <em>ij</em> = write one line of pair coefficient info per IJ atom type pair
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>write_data data.polymer
+write_data data.*
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Write a data file in text format of the current state of the
+simulation.  Data files can be read by the <a class="reference internal" href="read_data.html"><em>read data</em></a>
+command to begin a simulation.  The <a class="reference internal" href="read_data.html"><em>read_data</em></a> command
+also describes their format.</p>
+<p>Similar to <a class="reference internal" href="dump.html"><em>dump</em></a> files, the data filename can contain a &#8220;*&#8221;
+wild-card character.  The &#8220;*&#8221; is replaced with the current timestep
+value.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">The write-data command is not yet fully implemented in
 two respects.  First, most pair styles do not yet write their
 coefficient information into the data file.  This means you will need
 to specify that information in your input script that reads the data
-file, via the <A HREF = "pair_coeff.html">pair_coeff</A> command.  Second, a few of
-the <A HREF = "atom_style.html">atom styles</A> (body, ellipsoid, line, tri) that
-store auxiliary "bonus" information about aspherical particles, do not
+file, via the <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> command.  Second, a few of
+the <a class="reference internal" href="atom_style.html"><em>atom styles</em></a> (body, ellipsoid, line, tri) that
+store auxiliary &#8220;bonus&#8221; information about aspherical particles, do not
 yet write the bonus info into the data file.  Both these
-functionalities will be added to the write_data command later.
-</P>
-<P>Because a data file is in text format, if you use a data file written
+functionalities will be added to the write_data command later.</p>
+</div>
+<p>Because a data file is in text format, if you use a data file written
 out by this command to restart a simulation, the initial state of the
 new run will be slightly different than the final state of the old run
 (when the file was written) which was represented internally by LAMMPS
 in binary format.  A new simulation which reads the data file will
 thus typically diverge from a simulation that continued in the
-original input script.
-</P>
-<P>If you want to do more exact restarts, using binary files, see the
-<A HREF = "restart.html">restart</A>, <A HREF = "write_restart.html">write_restart</A>, and
-<A HREF = "read_restart.html">read_restart</A> commands.  You can also convert
+original input script.</p>
+<p>If you want to do more exact restarts, using binary files, see the
+<a class="reference internal" href="restart.html"><em>restart</em></a>, <a class="reference internal" href="write_restart.html"><em>write_restart</em></a>, and
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> commands.  You can also convert
 binary restart files to text data files, after a simulation has run,
-using the <A HREF = "Section_start.html#start_7">-r command-line switch</A>.
-</P>
-<P>IMPORTANT NOTE: Only limited information about a simulation is stored
+using the <a class="reference internal" href="Section_start.html#start-7"><span>-r command-line switch</span></a>.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Only limited information about a simulation is stored
 in a data file.  For example, no information about atom
-<A HREF = "group.html">groups</A> and <A HREF = "fix.html">fixes</A> are stored.  <A HREF = "read_restart.html">Binary restart
-files</A> store more information.
-</P>
-<P>Bond interactions (angle, etc) that have been turned off by the <A HREF = "fix_shake.html">fix
-shake</A> or <A HREF = "delete_bonds.html">delete_bonds</A> command will
+<a class="reference internal" href="group.html"><em>groups</em></a> and <a class="reference internal" href="fix.html"><em>fixes</em></a> are stored.  <a class="reference internal" href="read_restart.html"><em>Binary restart files</em></a> store more information.</p>
+</div>
+<p>Bond interactions (angle, etc) that have been turned off by the <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> or <a class="reference internal" href="delete_bonds.html"><em>delete_bonds</em></a> command will
 be written to a data file as if they are turned on.  This means they
 will need to be turned off again in a new run after the data file is
-read.
-</P>
-<P>Bonds that are broken (e.g. by a bond-breaking potential) are not
+read.</p>
+<p>Bonds that are broken (e.g. by a bond-breaking potential) are not
 written to the data file.  Thus these bonds will not exist when the
-data file is read.
-</P>
-<HR>
-
-<P>The <I>nocoeff</I> keyword requests that no force field parameters should
+data file is read.</p>
+<hr class="docutils" />
+<p>The <em>nocoeff</em> keyword requests that no force field parameters should
 be written to the data file. This can be very helpful, if one wants
 to make significant changes to the force field or if the parameters
-are read in separately anyway, e.g. from an include file.
-</P>
-<P>The <I>pair</I> keyword lets you specify in what format the pair
+are read in separately anyway, e.g. from an include file.</p>
+<p>The <em>pair</em> keyword lets you specify in what format the pair
 coefficient information is written into the data file.  If the value
-is specified as <I>ii</I>, then one line per atom type is written, to
+is specified as <em>ii</em>, then one line per atom type is written, to
 specify the coefficients for each of the I=J interactions.  This means
 that no cross-interactions for I != J will be specified in the data
 file and the pair style will apply its mixing rule, as documented on
-individual <A HREF = "pair_style.html">pair_style</A> doc pages.  Of course this
+individual <a class="reference internal" href="pair_style.html"><em>pair_style</em></a> doc pages.  Of course this
 behavior can be overridden in the input script after reading the data
-file, by specifying additional <A HREF = "pair_coeff.html">pair_coeff</A> commands
-for any desired I,J pairs.
-</P>
-<P>If the value is specified as <I>ij</I>, then one line of coefficients is
-written for all I,J pairs where I <= J.  These coefficients will
+file, by specifying additional <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> commands
+for any desired I,J pairs.</p>
+<p>If the value is specified as <em>ij</em>, then one line of coefficients is
+written for all I,J pairs where I &lt;= J.  These coefficients will
 include any specific settings made in the input script up to that
 point.  The presence of these I != J coefficients in the data file
 will effectively turn off the default mixing rule for the pair style.
 Again, the coefficient values in the data file can can be overridden
 in the input script after reading the data file, by specifying
-additional <A HREF = "pair_coeff.html">pair_coeff</A> commands for any desired I,J
-pairs.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>This command requires inter-processor communication to migrate atoms
+additional <a class="reference internal" href="pair_coeff.html"><em>pair_coeff</em></a> commands for any desired I,J
+pairs.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command requires inter-processor communication to migrate atoms
 before the data file is written.  This means that your system must be
 ready to perform a simulation before using this command (force fields
-setup, atom masses initialized, etc).
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "read_data.html">read_data</A>, <A HREF = "write_restart.html">write_restart</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The option defaults are pair = ii.
-</P>
-</HTML>
+setup, atom masses initialized, etc).</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="read_data.html"><em>read_data</em></a>, <a class="reference internal" href="write_restart.html"><em>write_restart</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The option defaults are pair = ii.</p>
+</div>
+</div>
+
+
+           </div>
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diff --git a/doc/write_dump.html b/doc/write_dump.html
index 79dc858e56..3bf0a5e2f3 100644
--- a/doc/write_dump.html
+++ b/doc/write_dump.html
@@ -1,101 +1,273 @@
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+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>write_dump command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>write_dump group-ID style file dump-args modify dump_modify-args 
-</PRE>
-<UL><LI>group-ID = ID of the group of atoms to be dumped 
-
-<LI>style = any of the supported <A HREF = "dump.html">dump styles</A> 
-
-<LI>file = name of file to write dump info to 
-
-<LI>dump-args = any additional args needed for a particular <A HREF = "dump.html">dump style</A> 
-
-<LI>modify = all args after this keyword are passed to <A HREF = "dump_modify.html">dump_modify</A> (optional) 
-
-<LI>dump-modify-args = args for <A HREF = "dump_modify.html">dump_modify</A> (optional) 
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>write_dump all atom dump.atom
+      
+      <div class="wy-nav-content">
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+          <div role="navigation" aria-label="breadcrumbs navigation">
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+      
+    <li>write_dump command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="write-dump-command">
+<span id="index-0"></span><h1>write_dump command<a class="headerlink" href="#write-dump-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>write_dump group-ID style file dump-args modify dump_modify-args
+</pre></div>
+</div>
+<ul class="simple">
+<li>group-ID = ID of the group of atoms to be dumped</li>
+<li>style = any of the supported <a class="reference internal" href="dump.html"><em>dump styles</em></a></li>
+<li>file = name of file to write dump info to</li>
+<li>dump-args = any additional args needed for a particular <a class="reference internal" href="dump.html"><em>dump style</em></a></li>
+<li>modify = all args after this keyword are passed to <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> (optional)</li>
+<li>dump-modify-args = args for <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> (optional)</li>
+</ul>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>write_dump all atom dump.atom
 write_dump subgroup atom dump.run.bin
 write_dump all custom dump.myforce.* id type x y vx fx
 write_dump flow custom dump.%.myforce id type c_myF[3] v_ke modify sort id
-write_dump all xyz system.xyz modify sort id elements O H 
+write_dump all xyz system.xyz modify sort id elements O H
 write_dump all image snap*.jpg type type size 960 960 modify backcolor white
-write_dump all image snap*.jpg element element &
-   bond atom 0.3 shiny 0.1 ssao yes 6345 0.2 size 1600 1600  &
-   modify backcolor white element C C O H N C C C O H H S O H 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Dump a single snapshot of atom quantities to one or more files for the
+write_dump all image snap*.jpg element element &amp;
+   bond atom 0.3 shiny 0.1 ssao yes 6345 0.2 size 1600 1600  &amp;
+   modify backcolor white element C C O H N C C C O H H S O H
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Dump a single snapshot of atom quantities to one or more files for the
 current state of the system.  This is a one-time immediate operation,
-in contrast to the <A HREF = "dump.html">dump</A> command which will will set up a
+in contrast to the <a class="reference internal" href="dump.html"><em>dump</em></a> command which will will set up a
 dump style to write out snapshots periodically during a running
-simulation.
-</P>
-<P>The syntax for this command is mostly identical to that of the
-<A HREF = "dump.html">dump</A> and <A HREF = "dump_modify.html">dump_modify</A> commands as if
+simulation.</p>
+<p>The syntax for this command is mostly identical to that of the
+<a class="reference internal" href="dump.html"><em>dump</em></a> and <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> commands as if
 they were concatenated together, with the following exceptions: There
-is no need for a dump ID or dump frequency and the keyword <I>modify</I> is
+is no need for a dump ID or dump frequency and the keyword <em>modify</em> is
 added.  The latter is so that the full range of
-<A HREF = "dump_modify.html">dump_modify</A> options can be specified for the single
-snapshot, just as they can be for multiple snapshots.  The <I>modify</I>
+<a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> options can be specified for the single
+snapshot, just as they can be for multiple snapshots.  The <em>modify</em>
 keyword separates the arguments that would normally be passed to the
-<I>dump</I> command from those that would be given the <I>dump_modify</I>.  Both
+<em>dump</em> command from those that would be given the <em>dump_modify</em>.  Both
 support optional arguments and thus LAMMPS needs to be able to cleanly
-separate the two sets of args.
-</P>
-<P>Note that if the specified filename uses wildcard characters "*" or
-"%", as supported by the <A HREF = "dump.html">dump</A> commmand, they will operate
-in the same fashion to create the new filename(s).  Normally, <A HREF = "dump_image.html">dump
-image</A> files require a filename with a "*" character
+separate the two sets of args.</p>
+<p>Note that if the specified filename uses wildcard characters &#8220;*&#8221; or
+&#8220;%&#8221;, as supported by the <a class="reference internal" href="dump.html"><em>dump</em></a> commmand, they will operate
+in the same fashion to create the new filename(s).  Normally, <a class="reference internal" href="dump_image.html"><em>dump image</em></a> files require a filename with a &#8220;*&#8221; character
 for the timestep.  That is not the case for the write_dump command; no
-wildcard "*" character is necessary.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>All restrictions for the <A HREF = "dump.html">dump</A> and
-<A HREF = "dump_modify.html">dump_modify</A> commands apply to this command as well,
-with the exception of the <A HREF = "dump_image.html">dump image</A> filename not
-requiring a wildcard "*" character, as noted above.
-</P>
-<P>Since dumps are normally written during a <A HREF = "run.html">run</A> or <A HREF = "minimize.html">energy
-minimization</A>, the simulation has to be ready to run
+wildcard &#8220;*&#8221; character is necessary.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>All restrictions for the <a class="reference internal" href="dump.html"><em>dump</em></a> and
+<a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> commands apply to this command as well,
+with the exception of the <a class="reference internal" href="dump_image.html"><em>dump image</em></a> filename not
+requiring a wildcard &#8220;*&#8221; character, as noted above.</p>
+<p>Since dumps are normally written during a <a class="reference internal" href="run.html"><em>run</em></a> or <a class="reference internal" href="minimize.html"><em>energy minimization</em></a>, the simulation has to be ready to run
 before this command can be used.  Similarly, if the dump requires
 information from a compute, fix, or variable, the information needs to
 have been calculated for the current timestep (e.g. by a prior run),
-else LAMMPS will generate an error message.
-</P>
-<P>For example, it is not possible to dump per-atom energy with this
+else LAMMPS will generate an error message.</p>
+<p>For example, it is not possible to dump per-atom energy with this
 command before a run has been performed, since no energies and forces
-have yet been calculated.  See the <A HREF = "variable.html">variable</A> doc page
-sectinn on Variable Accuracy for more information on this topic.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "dump.html">dump</A>, <A HREF = "dump_image.html">dump image</A>,
-<A HREF = "dump_modify.html">dump_modify</A>
-</P>
-<P><B>Default:</B>
-</P>
-<P>The defaults are listed on the doc pages for the <A HREF = "dump.html">dump</A> and
-<A HREF = "dump_image.html">dump image</A> and <A HREF = "dump_modify.html">dump_modify</A>
-commands.
-</P>
-</HTML>
+have yet been calculated.  See the <a class="reference internal" href="variable.html"><em>variable</em></a> doc page
+sectinn on Variable Accuracy for more information on this topic.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="dump.html"><em>dump</em></a>, <a class="reference internal" href="dump_image.html"><em>dump image</em></a>,
+<a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a></p>
+</div>
+<div class="section" id="default">
+<h2>Default<a class="headerlink" href="#default" title="Permalink to this headline">¶</a></h2>
+<p>The defaults are listed on the doc pages for the <a class="reference internal" href="dump.html"><em>dump</em></a> and
+<a class="reference internal" href="dump_image.html"><em>dump image</em></a> and <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a>
+commands.</p>
+</div>
+</div>
+
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\ No newline at end of file
diff --git a/doc/write_restart.html b/doc/write_restart.html
index 8da34fb33c..d5b7a00b2c 100644
--- a/doc/write_restart.html
+++ b/doc/write_restart.html
@@ -1,82 +1,195 @@
-<HTML>
-<CENTER><A HREF = "http://lammps.sandia.gov">LAMMPS WWW Site</A> - <A HREF = "Manual.html">LAMMPS Documentation</A> - <A HREF = "Section_commands.html#comm">LAMMPS Commands</A> 
-</CENTER>
 
 
+<!DOCTYPE html>
+<!--[if IE 8]><html class="no-js lt-ie9" lang="en" > <![endif]-->
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+              <ul>
+<li class="toctree-l1"><a class="reference internal" href="Section_intro.html">1. Introduction</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_start.html">2. Getting Started</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_commands.html">3. Commands</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_packages.html">4. Packages</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_accelerate.html">5. Accelerating LAMMPS performance</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_howto.html">6. How-to discussions</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_example.html">7. Example problems</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_perf.html">8. Performance &amp; scalability</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_tools.html">9. Additional tools</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_modify.html">10. Modifying &amp; extending LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_python.html">11. Python interface to LAMMPS</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_errors.html">12. Errors</a></li>
+<li class="toctree-l1"><a class="reference internal" href="Section_history.html">13. Future and history</a></li>
+</ul>
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+      </nav>
 
 
-
-
-<HR>
-
-<H3>write_restart command 
-</H3>
-<P><B>Syntax:</B>
-</P>
-<PRE>write_restart file keyword value ... 
-</PRE>
-<UL><LI>file = name of file to write restart information to 
-
-<LI>zero or more keyword/value pairs may be appended 
-
-<LI>keyword = <I>fileper</I> or <I>nfile</I> 
-
-<PRE>  <I>fileper</I> arg = Np
+      
+      <div class="wy-nav-content">
+        <div class="rst-content">
+          <div role="navigation" aria-label="breadcrumbs navigation">
+  <ul class="wy-breadcrumbs">
+    <li><a href="Manual.html">Docs</a> &raquo;</li>
+      
+    <li>write_restart command</li>
+      <li class="wy-breadcrumbs-aside">
+        
+          
+            <a href="http://lammps.sandia.gov">Website</a>
+            <a href="Section_commands.html#comm">Commands</a>
+        
+      </li>
+  </ul>
+  <hr/>
+  
+</div>
+          <div role="main" class="document" itemscope="itemscope" itemtype="http://schema.org/Article">
+           <div itemprop="articleBody">
+            
+  <div class="section" id="write-restart-command">
+<span id="index-0"></span><h1>write_restart command<a class="headerlink" href="#write-restart-command" title="Permalink to this headline">¶</a></h1>
+<div class="section" id="syntax">
+<h2>Syntax<a class="headerlink" href="#syntax" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>write_restart file keyword value ...
+</pre></div>
+</div>
+<ul class="simple">
+<li>file = name of file to write restart information to</li>
+<li>zero or more keyword/value pairs may be appended</li>
+<li>keyword = <em>fileper</em> or <em>nfile</em></li>
+</ul>
+<pre class="literal-block">
+<em>fileper</em> arg = Np
     Np = write one file for every this many processors
-  <I>nfile</I> arg = Nf
-    Nf = write this many files, one from each of Nf processors 
-</PRE>
-
-</UL>
-<P><B>Examples:</B>
-</P>
-<PRE>write_restart restart.equil
+  <em>nfile</em> arg = Nf
+    Nf = write this many files, one from each of Nf processors
+</pre>
+</div>
+<div class="section" id="examples">
+<h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
+<div class="highlight-python"><div class="highlight"><pre>write_restart restart.equil
 write_restart restart.equil.mpiio
-write_restart poly.%.* nfile 10 
-</PRE>
-<P><B>Description:</B>
-</P>
-<P>Write a binary restart file of the current state of the simulation.
-</P>
-<P>During a long simulation, the <A HREF = "restart.html">restart</A> command is
+write_restart poly.%.* nfile 10
+</pre></div>
+</div>
+</div>
+<div class="section" id="description">
+<h2>Description<a class="headerlink" href="#description" title="Permalink to this headline">¶</a></h2>
+<p>Write a binary restart file of the current state of the simulation.</p>
+<p>During a long simulation, the <a class="reference internal" href="restart.html"><em>restart</em></a> command is
 typically used to output restart files periodically.  The
 write_restart command is useful after a minimization or whenever you
-wish to write out a single current restart file.
-</P>
-<P>Similar to <A HREF = "dump.html">dump</A> files, the restart filename can contain
-two wild-card characters.  If a "*" appears in the filename, it is
-replaced with the current timestep value.  If a "%" character appears
+wish to write out a single current restart file.</p>
+<p>Similar to <a class="reference internal" href="dump.html"><em>dump</em></a> files, the restart filename can contain
+two wild-card characters.  If a &#8220;*&#8221; appears in the filename, it is
+replaced with the current timestep value.  If a &#8220;%&#8221; character appears
 in the filename, then one file is written by each processor and the
-"%" character is replaced with the processor ID from 0 to P-1.  An
-additional file with the "%" replaced by "base" is also written, which
+&#8220;%&#8221; character is replaced with the processor ID from 0 to P-1.  An
+additional file with the &#8220;%&#8221; replaced by &#8220;base&#8221; is also written, which
 contains global information.  For example, the files written for
 filename restart.% would be restart.base, restart.0, restart.1, ...
 restart.P-1.  This creates smaller files and can be a fast mode of
 output and subsequent input on parallel machines that support parallel
-I/O.  The optional <I>fileper</I> and <I>nfile</I> keywords discussed below can
-alter the number of files written.
-</P>
-<P>The restart file can also be written in parallel as one large binary
+I/O.  The optional <em>fileper</em> and <em>nfile</em> keywords discussed below can
+alter the number of files written.</p>
+<p>The restart file can also be written in parallel as one large binary
 file via the MPI-IO library, which is part of the MPI standard for
 versions 2.0 and above.  Using MPI-IO requires two steps.  First,
-build LAMMPS with its MPIIO package installed, e.g.
-</P>
-<PRE>make yes-mpiio    # installs the MPIIO package
-make g++          # build LAMMPS for your platform 
-</PRE>
-<P>Second, use a restart filename which contains ".mpiio".  Note that it
-does not have to end in ".mpiio", just contain those characters.
+build LAMMPS with its MPIIO package installed, e.g.</p>
+<div class="highlight-python"><div class="highlight"><pre>make yes-mpiio    # installs the MPIIO package
+make g++          # build LAMMPS for your platform
+</pre></div>
+</div>
+<p>Second, use a restart filename which contains &#8221;.mpiio&#8221;.  Note that it
+does not have to end in &#8221;.mpiio&#8221;, just contain those characters.
 Unlike MPI-IO dump files, a particular restart file must be both
-written and read using MPI-IO.
-</P>
-<P>Restart files can be read by a <A HREF = "read_restart.html">read_restart</A>
+written and read using MPI-IO.</p>
+<p>Restart files can be read by a <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>
 command to restart a simulation from a particular state.  Because the
 file is binary (to enable exact restarts), it may not be readable on
-another machine.  In this case, you can use the <A HREF = "Section_start.html#start_7">-r command-line
-switch</A> to convert a restart file to a data
-file.
-</P>
-<P>IMPORTANT NOTE: Although the purpose of restart files is to enable
+another machine.  In this case, you can use the <a class="reference internal" href="Section_start.html#start-7"><span>-r command-line switch</span></a> to convert a restart file to a data
+file.</p>
+<div class="admonition warning">
+<p class="first admonition-title">Warning</p>
+<p class="last">Although the purpose of restart files is to enable
 restarting a simulation from where it left off, not all information
 about a simulation is stored in the file.  For example, the list of
 fixes that were specified during the initial run is not stored, which
@@ -85,46 +198,104 @@ Even when restart information is stored in the file, as it is for some
 fixes, commands may need to be re-specified in the new input script,
 in order to re-use that information. Details are usually given in
 the documentation of the respective command. Also, see the
-<A HREF = "read_restart.html">read_restart</A> command for general information
-about what is stored in a restart file.
-</P>
-<HR>
-
-<P>The optional <I>nfile</I> or <I>fileper</I> keywords can be used in conjunction
-with the "%" wildcard character in the specified restart file name.
-As explained above, the "%" character causes the restart file to be
+<a class="reference internal" href="read_restart.html"><em>read_restart</em></a> command for general information
+about what is stored in a restart file.</p>
+</div>
+<hr class="docutils" />
+<p>The optional <em>nfile</em> or <em>fileper</em> keywords can be used in conjunction
+with the &#8220;%&#8221; wildcard character in the specified restart file name.
+As explained above, the &#8220;%&#8221; character causes the restart file to be
 written in pieces, one piece for each of P processors.  By default P =
-the number of processors the simulation is running on.  The <I>nfile</I> or
-<I>fileper</I> keyword can be used to set P to a smaller value, which can
-be more efficient when running on a large number of processors.
-</P>
-<P>The <I>nfile</I> keyword sets P to the specified Nf value.  For example, if
+the number of processors the simulation is running on.  The <em>nfile</em> or
+<em>fileper</em> keyword can be used to set P to a smaller value, which can
+be more efficient when running on a large number of processors.</p>
+<p>The <em>nfile</em> keyword sets P to the specified Nf value.  For example, if
 Nf = 4, and the simulation is running on 100 processors, 4 files will
 be written, by processors 0,25,50,75.  Each will collect information
-from itself and the next 24 processors and write it to a restart file.
-</P>
-<P>For the <I>fileper</I> keyword, the specified value of Np means write one
+from itself and the next 24 processors and write it to a restart file.</p>
+<p>For the <em>fileper</em> keyword, the specified value of Np means write one
 file for every Np processors.  For example, if Np = 4, every 4th
 processor (0,4,8,12,etc) will collect information from itself and the
-next 3 processors and write it to a restart file.
-</P>
-<HR>
-
-<P><B>Restrictions:</B>
-</P>
-<P>This command requires inter-processor communication to migrate atoms
+next 3 processors and write it to a restart file.</p>
+</div>
+<hr class="docutils" />
+<div class="section" id="restrictions">
+<h2>Restrictions<a class="headerlink" href="#restrictions" title="Permalink to this headline">¶</a></h2>
+<p>This command requires inter-processor communication to migrate atoms
 before the restart file is written.  This means that your system must
 be ready to perform a simulation before using this command (force
-fields setup, atom masses initialized, etc).
-</P>
-<P>To write and read restart files in parallel with MPI-IO, the MPIIO
-package must be installed.
-</P>
-<P><B>Related commands:</B>
-</P>
-<P><A HREF = "restart.html">restart</A>, <A HREF = "read_restart.html">read_restart</A>,
-<A HREF = "write_data.html">write_data</A>
-</P>
-<P><B>Default:</B> none
-</P>
-</HTML>
+fields setup, atom masses initialized, etc).</p>
+<p>To write and read restart files in parallel with MPI-IO, the MPIIO
+package must be installed.</p>
+</div>
+<div class="section" id="related-commands">
+<h2>Related commands<a class="headerlink" href="#related-commands" title="Permalink to this headline">¶</a></h2>
+<p><a class="reference internal" href="restart.html"><em>restart</em></a>, <a class="reference internal" href="read_restart.html"><em>read_restart</em></a>,
+<a class="reference internal" href="write_data.html"><em>write_data</em></a></p>
+<p><strong>Default:</strong> none</p>
+</div>
+</div>
+
+
+           </div>
+          </div>
+          <footer>
+  
+
+  <hr/>
+
+  <div role="contentinfo">
+    <p>
+        &copy; Copyright .
+    </p>
+  </div>
+  Built with <a href="http://sphinx-doc.org/">Sphinx</a> using a <a href="https://github.com/snide/sphinx_rtd_theme">theme</a> provided by <a href="https://readthedocs.org">Read the Docs</a>.
+
+</footer>
+
+        </div>
+      </div>
+
+    </section>
+
+  </div>
+  
+
+
+  
+
+    <script type="text/javascript">
+        var DOCUMENTATION_OPTIONS = {
+            URL_ROOT:'./',
+            VERSION:'15 May 2015 version',
+            COLLAPSE_INDEX:false,
+            FILE_SUFFIX:'.html',
+            HAS_SOURCE:  true
+        };
+    </script>
+      <script type="text/javascript" src="_static/jquery.js"></script>
+      <script type="text/javascript" src="_static/underscore.js"></script>
+      <script type="text/javascript" src="_static/doctools.js"></script>
+      <script type="text/javascript" src="https://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"></script>
+      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/jquery-1.11.0.min.js"></script>
+      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2/js/lightbox.min.js"></script>
+      <script type="text/javascript" src="_static/sphinxcontrib-images/LightBox2/lightbox2-customize/jquery-noconflict.js"></script>
+
+  
+
+  
+  
+    <script type="text/javascript" src="_static/js/theme.js"></script>
+  
+
+  
+  
+  <script type="text/javascript">
+      jQuery(function () {
+          SphinxRtdTheme.StickyNav.enable();
+      });
+  </script>
+   
+
+</body>
+</html>
\ No newline at end of file

From 3159a0ca454d98fbcaa301c026ed0f63f637e414 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 30 Jul 2015 16:49:30 +0000
Subject: [PATCH 8/8] ''

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13806 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
 doc/_static/css/theme.css       |   2 +-
 doc/atom_modify.html            |  10 +-
 doc/atom_style.html             |  14 +--
 doc/balance.html                |  34 +++----
 doc/bond_style.html             |   2 +-
 doc/boundary.html               |   6 +-
 doc/change_box.html             |   4 +-
 doc/comm_modify.html            |   6 +-
 doc/compute_angle_local.html    |   2 +-
 doc/compute_body_local.html     |   2 +-
 doc/compute_bond_local.html     |   4 +-
 doc/compute_chunk_atom.html     |  48 ++++-----
 doc/compute_fep.html            |  26 ++---
 doc/compute_group_group.html    |   4 +-
 doc/compute_modify.html         |  10 +-
 doc/compute_pair_local.html     |   8 +-
 doc/compute_property_atom.html  | 102 +++++++++----------
 doc/compute_property_chunk.html |   6 +-
 doc/compute_property_local.html |  32 +++---
 doc/compute_reduce.html         |  18 ++--
 doc/compute_saed.html           |  24 ++---
 doc/compute_slice.html          |   6 +-
 doc/compute_sna_atom.html       |  16 +--
 doc/compute_temp_asphere.html   |   8 +-
 doc/compute_temp_chunk.html     |  20 ++--
 doc/compute_temp_profile.html   |  14 +--
 doc/compute_temp_sphere.html    |   8 +-
 doc/compute_ti.html             |  22 ++---
 doc/compute_voronoi_atom.html   |  24 ++---
 doc/compute_xrd.html            |  20 ++--
 doc/create_atoms.html           |  48 ++++-----
 doc/create_box.html             |  16 +--
 doc/delete_atoms.html           |  22 ++---
 doc/delete_bonds.html           |  12 +--
 doc/displace_atoms.html         |  28 +++---
 doc/dump.html                   |  94 +++++++++---------
 doc/dump_image.html             |  82 ++++++++--------
 doc/dump_modify.html            | 150 ++++++++++++++--------------
 doc/fix_adapt.html              |  28 +++---
 doc/fix_adapt_fep.html          |  38 ++++----
 doc/fix_addforce.html           |  10 +-
 doc/fix_append_atoms.html       |  34 +++----
 doc/fix_atc.html                |  48 ++++-----
 doc/fix_atom_swap.html          |  18 ++--
 doc/fix_ave_atom.html           |  10 +-
 doc/fix_ave_chunk.html          |  58 +++++------
 doc/fix_ave_correlate.html      |  52 +++++-----
 doc/fix_ave_histo.html          |  52 +++++-----
 doc/fix_ave_spatial.html        |  64 ++++++------
 doc/fix_ave_spatial_sphere.html |  44 ++++-----
 doc/fix_ave_time.html           |  46 ++++-----
 doc/fix_aveforce.html           |   2 +-
 doc/fix_balance.html            |  10 +-
 doc/fix_bond_break.html         |   4 +-
 doc/fix_bond_create.html        |  28 +++---
 doc/fix_colvars.html            |  10 +-
 doc/fix_deform.html             |  16 +--
 doc/fix_deposit.html            |  68 ++++++-------
 doc/fix_dt_reset.html           |   4 +-
 doc/fix_efield.html             |   6 +-
 doc/fix_external.html           |   8 +-
 doc/fix_gravity.html            |  18 ++--
 doc/fix_heat.html               |   2 +-
 doc/fix_imd.html                |  16 +--
 doc/fix_indent.html             |  38 ++++----
 doc/fix_langevin.html           |  34 +++----
 doc/fix_langevin_drude.html     |   4 +-
 doc/fix_langevin_eff.html       |   4 +-
 doc/fix_lb_fluid.html           |  46 ++++-----
 doc/fix_lb_momentum.html        |   2 +-
 doc/fix_lb_rigid_pc_sphere.html |  14 +--
 doc/fix_modify.html             |   4 +-
 doc/fix_momentum.html           |   4 +-
 doc/fix_move.html               |  22 ++---
 doc/fix_msst.html               |  10 +-
 doc/fix_nve_sphere.html         |   2 +-
 doc/fix_orient_fcc.html         |  22 ++---
 doc/fix_phonon.html             |  10 +-
 doc/fix_pimd.html               |   8 +-
 doc/fix_poems.html              |   4 +-
 doc/fix_pour.html               |  62 ++++++------
 doc/fix_print.html              |   8 +-
 doc/fix_property_atom.html      |   6 +-
 doc/fix_qbmsst.html             |  24 ++---
 doc/fix_qeq_comb.html           |   2 +-
 doc/fix_qtb.html                |   8 +-
 doc/fix_reaxc_species.html      |  12 +--
 doc/fix_recenter.html           |   4 +-
 doc/fix_restrain.html           |  22 ++---
 doc/fix_rigid.html              |  70 ++++++-------
 doc/fix_setforce.html           |   2 +-
 doc/fix_shake.html              |   8 +-
 doc/fix_smd.html                |  20 ++--
 doc/fix_spring.html             |  16 +--
 doc/fix_srd.html                |  44 ++++-----
 doc/fix_store_state.html        |  58 +++++------
 doc/fix_tfmc.html               |   4 +-
 doc/fix_ti_rs.html              |   2 +-
 doc/fix_ti_spring.html          |   2 +-
 doc/fix_ttm.html                |  34 +++----
 doc/fix_vector.html             |   8 +-
 doc/fix_viscosity.html          |   2 +-
 doc/fix_wall.html               |  34 +++----
 doc/fix_wall_gran.html          |  18 ++--
 doc/fix_wall_piston.html        |  24 ++---
 doc/fix_wall_reflect.html       |  18 ++--
 doc/fix_wall_srd.html           |  18 ++--
 doc/group.html                  |  52 +++++-----
 doc/kspace_style.html           |  74 +++++++-------
 doc/lattice.html                |  22 ++---
 doc/molecule.html               |  10 +-
 doc/neb.html                    |  12 +--
 doc/package.html                | 168 ++++++++++++++++----------------
 doc/pair_awpmd.html             |  24 ++---
 doc/pair_born.html              |  22 ++---
 doc/pair_buck.html              |  20 ++--
 doc/pair_buck_long.html         |   4 +-
 doc/pair_charmm.html            |  22 ++---
 doc/pair_class2.html            |  14 +--
 doc/pair_cs.html                |  10 +-
 doc/pair_dipole.html            |   6 +-
 doc/pair_gromacs.html           |   8 +-
 doc/pair_list.html              |   8 +-
 doc/pair_lj.html                |  60 ++++++------
 doc/pair_lj_long.html           |  42 ++++----
 doc/pair_lj_soft.html           |  66 ++++++-------
 doc/pair_meam.html              |  12 +--
 doc/pair_modify.html            |  34 +++----
 doc/pair_nm.html                |  14 +--
 doc/pair_sdk.html               |   8 +-
 doc/pair_snap.html              |  16 +--
 doc/prd.html                    |  24 ++---
 doc/print.html                  |   4 +-
 doc/processors.html             |  40 ++++----
 doc/python.html                 |  30 +++---
 doc/read_data.html              | 118 +++++++++++-----------
 doc/read_dump.html              |  30 +++---
 doc/region.html                 |  84 ++++++++--------
 doc/restart.html                |   6 +-
 doc/run.html                    |  20 ++--
 doc/run_style.html              |  70 ++++++-------
 doc/set.html                    | 122 +++++++++++------------
 doc/shell.html                  |  26 ++---
 doc/special_bonds.html          |  26 ++---
 doc/tad.html                    |  28 +++---
 doc/thermo_style.html           | 128 ++++++++++++------------
 doc/variable.html               | 108 ++++++++++----------
 doc/velocity.html               |  48 ++++-----
 doc/write_data.html             |   6 +-
 doc/write_restart.html          |   6 +-
 150 files changed, 2029 insertions(+), 2029 deletions(-)

diff --git a/doc/_static/css/theme.css b/doc/_static/css/theme.css
index 909adec4ea..691982f99e 100644
--- a/doc/_static/css/theme.css
+++ b/doc/_static/css/theme.css
@@ -3743,7 +3743,7 @@ hr {
   display: block;
   height: 1px;
   border: 0;
-  border-top: 1px solid #e1e4e5;
+  border-top: 2px solid #e1e4e5;
   margin: 24px 0;
   padding: 0;
 }
diff --git a/doc/atom_modify.html b/doc/atom_modify.html
index 3feff05e51..38d7bec37d 100644
--- a/doc/atom_modify.html
+++ b/doc/atom_modify.html
@@ -137,11 +137,11 @@
 </ul>
 <pre class="literal-block">
 <em>id</em> value = <em>yes</em> or <em>no</em>
-   <em>map</em> value = <em>array</em> or <em>hash</em>
-   <em>first</em> value = group-ID = group whose atoms will appear first in internal atom lists
-   <em>sort</em> values = Nfreq binsize
-     Nfreq = sort atoms spatially every this many time steps
-     binsize = bin size for spatial sorting (distance units)
+<em>map</em> value = <em>array</em> or <em>hash</em>
+<em>first</em> value = group-ID = group whose atoms will appear first in internal atom lists
+<em>sort</em> values = Nfreq binsize
+  Nfreq = sort atoms spatially every this many time steps
+  binsize = bin size for spatial sorting (distance units)
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/atom_style.html b/doc/atom_style.html
index a335d9a186..44c663f6b0 100644
--- a/doc/atom_style.html
+++ b/doc/atom_style.html
@@ -136,13 +136,13 @@
 </ul>
 <pre class="literal-block">
 args = none for any style except <em>body</em> and <em>hybrid</em>
-  <em>body</em> args = bstyle bstyle-args
-    bstyle = style of body particles
-    bstyle-args = additional arguments specific to the bstyle
-                  see the <a class="reference internal" href="body.html"><em>body</em></a> doc page for details
-  <em>template</em> args = template-ID
-    template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><em>molecule</em></a> command
-  <em>hybrid</em> args = list of one or more sub-styles, each with their args
+<em>body</em> args = bstyle bstyle-args
+  bstyle = style of body particles
+  bstyle-args = additional arguments specific to the bstyle
+                see the <a class="reference internal" href="body.html"><em>body</em></a> doc page for details
+<em>template</em> args = template-ID
+  template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><em>molecule</em></a> command
+<em>hybrid</em> args = list of one or more sub-styles, each with their args
 </pre>
 <ul class="simple">
 <li>accelerated styles (with same args) = <em>angle/cuda</em> or <em>angle/kk</em> or <em>atomic/cuda</em> or <em>atomic/kk</em> or <em>bond/kk</em> or <em>charge/cuda</em> or <em>charge/kk</em> or <em>full/cuda</em> or <em>full/kk</em> or <em>molecular/kk</em></li>
diff --git a/doc/balance.html b/doc/balance.html
index 7899e7a6ab..7fcca6c696 100644
--- a/doc/balance.html
+++ b/doc/balance.html
@@ -138,22 +138,22 @@
 </ul>
 <pre class="literal-block">
 <em>x</em> args = <em>uniform</em> or Px-1 numbers between 0 and 1
-    <em>uniform</em> = evenly spaced cuts between processors in x dimension
-    numbers = Px-1 ascending values between 0 and 1, Px - # of processors in x dimension
-    <em>x</em> can be specified together with <em>y</em> or <em>z</em>
-  <em>y</em> args = <em>uniform</em> or Py-1 numbers between 0 and 1
-    <em>uniform</em> = evenly spaced cuts between processors in y dimension
-    numbers = Py-1 ascending values between 0 and 1, Py - # of processors in y dimension
-    <em>y</em> can be specified together with <em>x</em> or <em>z</em>
-  <em>z</em> args = <em>uniform</em> or Pz-1 numbers between 0 and 1
-    <em>uniform</em> = evenly spaced cuts between processors in z dimension
-    numbers = Pz-1 ascending values between 0 and 1, Pz - # of processors in z dimension
-    <em>z</em> can be specified together with <em>x</em> or <em>y</em>
-  <em>shift</em> args = dimstr Niter stopthresh
-    dimstr = sequence of letters containing &quot;x&quot; or &quot;y&quot; or &quot;z&quot;, each not more than once
-    Niter = # of times to iterate within each dimension of dimstr sequence
-    stopthresh = stop balancing when this imbalance threshhold is reached
-  <em>rcb</em> args = none
+  <em>uniform</em> = evenly spaced cuts between processors in x dimension
+  numbers = Px-1 ascending values between 0 and 1, Px - # of processors in x dimension
+  <em>x</em> can be specified together with <em>y</em> or <em>z</em>
+<em>y</em> args = <em>uniform</em> or Py-1 numbers between 0 and 1
+  <em>uniform</em> = evenly spaced cuts between processors in y dimension
+  numbers = Py-1 ascending values between 0 and 1, Py - # of processors in y dimension
+  <em>y</em> can be specified together with <em>x</em> or <em>z</em>
+<em>z</em> args = <em>uniform</em> or Pz-1 numbers between 0 and 1
+  <em>uniform</em> = evenly spaced cuts between processors in z dimension
+  numbers = Pz-1 ascending values between 0 and 1, Pz - # of processors in z dimension
+  <em>z</em> can be specified together with <em>x</em> or <em>y</em>
+<em>shift</em> args = dimstr Niter stopthresh
+  dimstr = sequence of letters containing &quot;x&quot; or &quot;y&quot; or &quot;z&quot;, each not more than once
+  Niter = # of times to iterate within each dimension of dimstr sequence
+  stopthresh = stop balancing when this imbalance threshhold is reached
+<em>rcb</em> args = none
 </pre>
 <ul class="simple">
 <li>zero or more keyword/value pairs may be appended</li>
@@ -161,7 +161,7 @@
 </ul>
 <pre class="literal-block">
 <em>out</em> value = filename
-    filename = write each processor's sub-domain to a file
+  filename = write each processor's sub-domain to a file
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/bond_style.html b/doc/bond_style.html
index 7848972ea5..c1c44743a1 100644
--- a/doc/bond_style.html
+++ b/doc/bond_style.html
@@ -136,7 +136,7 @@
 </ul>
 <pre class="literal-block">
 args = none for any style except <em>hybrid</em>
-  <em>hybrid</em> args = list of one or more styles
+<em>hybrid</em> args = list of one or more styles
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/boundary.html b/doc/boundary.html
index ddb828d6d1..e88643e33a 100644
--- a/doc/boundary.html
+++ b/doc/boundary.html
@@ -136,9 +136,9 @@
 </ul>
 <pre class="literal-block">
 <em>p</em> is periodic
-  <em>f</em> is non-periodic and fixed
-  <em>s</em> is non-periodic and shrink-wrapped
-  <em>m</em> is non-periodic and shrink-wrapped with a minimum value
+<em>f</em> is non-periodic and fixed
+<em>s</em> is non-periodic and shrink-wrapped
+<em>m</em> is non-periodic and shrink-wrapped with a minimum value
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/change_box.html b/doc/change_box.html
index 965a0e2b13..035cb51631 100644
--- a/doc/change_box.html
+++ b/doc/change_box.html
@@ -169,8 +169,8 @@ parameter = <em>x</em> or <em>y</em> or <em>z</em> or <em>xy</em> or <em>xz</em>
 </ul>
 <pre class="literal-block">
 <em>units</em> value = <em>lattice</em> or <em>box</em>
-    lattice = distances are defined in lattice units
-    box = distances are defined in simulation box units
+  lattice = distances are defined in lattice units
+  box = distances are defined in simulation box units
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/comm_modify.html b/doc/comm_modify.html
index afece0170d..0e6556cb96 100644
--- a/doc/comm_modify.html
+++ b/doc/comm_modify.html
@@ -137,9 +137,9 @@
 </ul>
 <pre class="literal-block">
 <em>mode</em> value = <em>single</em> or <em>multi</em> = communicate atoms within a single or multiple distances
-  <em>cutoff</em> value = Rcut (distance units) = communicate atoms from this far away
-  <em>group</em> value = group-ID = only communicate atoms in the group
-  <em>vel</em> value = <em>yes</em> or <em>no</em> = do or do not communicate velocity info with ghost atoms
+<em>cutoff</em> value = Rcut (distance units) = communicate atoms from this far away
+<em>group</em> value = group-ID = only communicate atoms in the group
+<em>vel</em> value = <em>yes</em> or <em>no</em> = do or do not communicate velocity info with ghost atoms
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/compute_angle_local.html b/doc/compute_angle_local.html
index 528a8cc3a4..3cb3b54153 100644
--- a/doc/compute_angle_local.html
+++ b/doc/compute_angle_local.html
@@ -139,7 +139,7 @@
 </ul>
 <pre class="literal-block">
 <em>theta</em> = tabulate angles
-  <em>eng</em> = tabulate angle energies
+<em>eng</em> = tabulate angle energies
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/compute_body_local.html b/doc/compute_body_local.html
index 7d49a8ae38..45627009ef 100644
--- a/doc/compute_body_local.html
+++ b/doc/compute_body_local.html
@@ -139,7 +139,7 @@
 </ul>
 <pre class="literal-block">
 <em>type</em> = atom type of the body particle
-  <em>integer</em> = 1,2,3,etc = index of fields defined by body style
+<em>integer</em> = 1,2,3,etc = index of fields defined by body style
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/compute_bond_local.html b/doc/compute_bond_local.html
index 16fc047c5f..e68b6c855e 100644
--- a/doc/compute_bond_local.html
+++ b/doc/compute_bond_local.html
@@ -139,8 +139,8 @@
 </ul>
 <pre class="literal-block">
 <em>dist</em> = bond distance
-  <em>eng</em> = bond energy
-  <em>force</em> = bond force
+<em>eng</em> = bond energy
+<em>force</em> = bond force
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/compute_chunk_atom.html b/doc/compute_chunk_atom.html
index 70a6675a0d..9436064703 100644
--- a/doc/compute_chunk_atom.html
+++ b/doc/compute_chunk_atom.html
@@ -164,30 +164,30 @@ style = <em>bin/1d</em> or <em>bin/2d</em> or <em>bin/3d</em> or <em>type</em> o
 </ul>
 <pre class="literal-block">
 <em>region</em> value = region-ID
-    region-ID = ID of region atoms must be in to be part of a chunk
-  <em>nchunk</em> value = <em>once</em> or <em>every</em>
-    once = only compute the number of chunks once
-    every = re-compute the number of chunks whenever invoked
-  <em>limit</em> values = 0 or Nc max or Nc exact
-    0 = no limit on the number of chunks
-    Nc max = limit number of chunks to be &lt;= Nc
-    Nc exact = set number of chunks to exactly Nc
-  <em>ids</em> value = <em>once</em> or <em>nfreq</em> or <em>every</em>
-    once = assign chunk IDs to atoms only once, they persist thereafter
-    nfreq = assign chunk IDs to atoms only once every Nfreq steps (if invoked by <a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a> which sets Nfreq)
-    every = assign chunk IDs to atoms whenever invoked
-  <em>compress</em> value = <em>yes</em> or <em>no</em>
-    yes = compress chunk IDs to eliminate IDs with no atoms
-    no = do not compress chunk IDs even if some IDs have no atoms
-  <em>discard</em> value = <em>yes</em> or <em>no</em> or <em>mixed</em>
-    yes = discard atoms with out-of-range chunk IDs by assigning a chunk ID = 0
-    no = keep atoms with out-of-range chunk IDs by assigning a valid chunk ID
-    mixed = keep or discard such atoms according to spatial binning rule
-  <em>bound</em> values = x/y/z lo hi
-    x/y/z = <em>x</em> or <em>y</em> or <em>z</em> to bound sptial bins in this dimension
-    lo = <em>lower</em> or coordinate value (distance units)
-    hi = <em>upper</em> or coordinate value (distance units)
-  <em>units</em> value = <em>box</em> or <em>lattice</em> or <em>reduced</em>
+  region-ID = ID of region atoms must be in to be part of a chunk
+<em>nchunk</em> value = <em>once</em> or <em>every</em>
+  once = only compute the number of chunks once
+  every = re-compute the number of chunks whenever invoked
+<em>limit</em> values = 0 or Nc max or Nc exact
+  0 = no limit on the number of chunks
+  Nc max = limit number of chunks to be &lt;= Nc
+  Nc exact = set number of chunks to exactly Nc
+<em>ids</em> value = <em>once</em> or <em>nfreq</em> or <em>every</em>
+  once = assign chunk IDs to atoms only once, they persist thereafter
+  nfreq = assign chunk IDs to atoms only once every Nfreq steps (if invoked by <a class="reference internal" href="fix_ave_chunk.html"><em>fix ave/chunk</em></a> which sets Nfreq)
+  every = assign chunk IDs to atoms whenever invoked
+<em>compress</em> value = <em>yes</em> or <em>no</em>
+  yes = compress chunk IDs to eliminate IDs with no atoms
+  no = do not compress chunk IDs even if some IDs have no atoms
+<em>discard</em> value = <em>yes</em> or <em>no</em> or <em>mixed</em>
+  yes = discard atoms with out-of-range chunk IDs by assigning a chunk ID = 0
+  no = keep atoms with out-of-range chunk IDs by assigning a valid chunk ID
+  mixed = keep or discard such atoms according to spatial binning rule
+<em>bound</em> values = x/y/z lo hi
+  x/y/z = <em>x</em> or <em>y</em> or <em>z</em> to bound sptial bins in this dimension
+  lo = <em>lower</em> or coordinate value (distance units)
+  hi = <em>upper</em> or coordinate value (distance units)
+<em>units</em> value = <em>box</em> or <em>lattice</em> or <em>reduced</em>
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/compute_fep.html b/doc/compute_fep.html
index baa065c878..04b631a922 100644
--- a/doc/compute_fep.html
+++ b/doc/compute_fep.html
@@ -140,14 +140,14 @@
 </ul>
 <pre class="literal-block">
 <em>pair</em> args = pstyle pparam I J v_delta
-    pstyle = pair style name, e.g. lj/cut
-    pparam = parameter to perturb
-    I,J = type pair(s) to set parameter for
-    v_delta = variable with perturbation to apply (in the units of the parameter)
-  <em>atom</em> args = aparam I v_delta
-    aparam = parameter to perturb
-    I = type to set parameter for
-    v_delta = variable with perturbation to apply (in the units of the parameter)
+  pstyle = pair style name, e.g. lj/cut
+  pparam = parameter to perturb
+  I,J = type pair(s) to set parameter for
+  v_delta = variable with perturbation to apply (in the units of the parameter)
+<em>atom</em> args = aparam I v_delta
+  aparam = parameter to perturb
+  I = type to set parameter for
+  v_delta = variable with perturbation to apply (in the units of the parameter)
 </pre>
 <ul class="simple">
 <li>zero or more keyword/value pairs may be appended</li>
@@ -155,11 +155,11 @@
 </ul>
 <pre class="literal-block">
 <em>tail</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = ignore tail correction to pair energies (usually small in fep)
-    <em>yes</em> = include tail correction to pair energies
-  <em>volume</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = ignore volume changes (e.g. in <em>NVE</em> or <em>NVT</em> trajectories)
-    <em>yes</em> = include volume changes (e.g. in <em>NpT</em> trajectories)
+  <em>no</em> = ignore tail correction to pair energies (usually small in fep)
+  <em>yes</em> = include tail correction to pair energies
+<em>volume</em> value = <em>no</em> or <em>yes</em>
+  <em>no</em> = ignore volume changes (e.g. in <em>NVE</em> or <em>NVT</em> trajectories)
+  <em>yes</em> = include volume changes (e.g. in <em>NpT</em> trajectories)
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/compute_group_group.html b/doc/compute_group_group.html
index 8fb773e85d..12f39d64ca 100644
--- a/doc/compute_group_group.html
+++ b/doc/compute_group_group.html
@@ -140,8 +140,8 @@
 </ul>
 <pre class="literal-block">
 <em>pair</em> value = <em>yes</em> or <em>no</em>
-  <em>kspace</em> value = <em>yes</em> or <em>no</em>
-  <em>boundary</em> value = <em>yes</em> or <em>no</em>
+<em>kspace</em> value = <em>yes</em> or <em>no</em>
+<em>boundary</em> value = <em>yes</em> or <em>no</em>
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/compute_modify.html b/doc/compute_modify.html
index bae366645a..356a02d1ff 100644
--- a/doc/compute_modify.html
+++ b/doc/compute_modify.html
@@ -138,11 +138,11 @@
 </ul>
 <pre class="literal-block">
 <em>extra</em> value = N
-    N = # of extra degrees of freedom to subtract
-  <em>dynamic</em> value = <em>yes</em> or <em>no</em>
-    yes/no = do or do not recompute the number of atoms contributing to the temperature
-  <em>thermo</em> value = <em>yes</em> or <em>no</em>
-    yes/no = do or do not add contributions from fixes to the potential energy
+  N = # of extra degrees of freedom to subtract
+<em>dynamic</em> value = <em>yes</em> or <em>no</em>
+  yes/no = do or do not recompute the number of atoms contributing to the temperature
+<em>thermo</em> value = <em>yes</em> or <em>no</em>
+  yes/no = do or do not add contributions from fixes to the potential energy
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/compute_pair_local.html b/doc/compute_pair_local.html
index 5dfc14d934..575e145701 100644
--- a/doc/compute_pair_local.html
+++ b/doc/compute_pair_local.html
@@ -139,10 +139,10 @@
 </ul>
 <pre class="literal-block">
 <em>dist</em> = pairwise distance
-  <em>eng</em> = pairwise energy
-  <em>force</em> = pairwise force
-  <em>fx</em>,*fy*,*fz* = components of pairwise force
-  <em>pN</em> = pair style specific quantities for allowed N values
+<em>eng</em> = pairwise energy
+<em>force</em> = pairwise force
+<em>fx</em>,*fy*,*fz* = components of pairwise force
+<em>pN</em> = pair style specific quantities for allowed N values
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/compute_property_atom.html b/doc/compute_property_atom.html
index d89557b127..bbbd2b2a8d 100644
--- a/doc/compute_property_atom.html
+++ b/doc/compute_property_atom.html
@@ -137,73 +137,73 @@
 <li>input = one or more atom attributes</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>possible attributes = id, mol, proc, type, mass,
-                     x, y, z, xs, ys, zs, xu, yu, zu, ix, iy, iz,
-                     vx, vy, vz, fx, fy, fz,
-                        q, mux, muy, muz, mu,
-                        radius, diameter, omegax, omegay, omegaz,
-                     angmomx, angmomy, angmomz,
-                     shapex,shapey, shapez,
-                     quatw, quati, quatj, quatk, tqx, tqy, tqz,
-                     end1x, end1y, end1z, end2x, end2y, end2z,
-                     corner1x, corner1y, corner1z,
-                     corner2x, corner2y, corner2z,
-                     corner3x, corner3y, corner3z,
-                     nbonds,
-                        vfrac, s0,
-                     spin, eradius, ervel, erforce,
-                        rho, drho, e, de, cv,
-                        i_name, d_name
+                   x, y, z, xs, ys, zs, xu, yu, zu, ix, iy, iz,
+                   vx, vy, vz, fx, fy, fz,
+                      q, mux, muy, muz, mu,
+                      radius, diameter, omegax, omegay, omegaz,
+                   angmomx, angmomy, angmomz,
+                   shapex,shapey, shapez,
+                   quatw, quati, quatj, quatk, tqx, tqy, tqz,
+                   end1x, end1y, end1z, end2x, end2y, end2z,
+                   corner1x, corner1y, corner1z,
+                   corner2x, corner2y, corner2z,
+                   corner3x, corner3y, corner3z,
+                   nbonds,
+                      vfrac, s0,
+                   spin, eradius, ervel, erforce,
+                      rho, drho, e, de, cv,
+                      i_name, d_name
 </pre></div>
 </div>
 <div class="highlight-python"><div class="highlight"><pre>id = atom ID
-      mol = molecule ID
-      proc = ID of processor that owns atom
-      type = atom type
-      mass = atom mass
-      x,y,z = unscaled atom coordinates
-      xs,ys,zs = scaled atom coordinates
-      xu,yu,zu = unwrapped atom coordinates
-      ix,iy,iz = box image that the atom is in
-      vx,vy,vz = atom velocities
-      fx,fy,fz = forces on atoms
-      q = atom charge
-      mux,muy,muz = orientation of dipole moment of atom
-      mu = magnitude of dipole moment of atom
-      radius,diameter = radius,diameter of spherical particle
-      omegax,omegay,omegaz = angular velocity of spherical particle
-      angmomx,angmomy,angmomz = angular momentum of aspherical particle
-      shapex,shapey,shapez = 3 diameters of aspherical particle
-      quatw,quati,quatj,quatk = quaternion components for aspherical or body particles
-      tqx,tqy,tqz = torque on finite-size particles
-      end12x, end12y, end12z = end points of line segment
-      corner123x, corner123y, corner123z = corner points of triangle
-      nbonds = number of bonds assigned to an atom
+mol = molecule ID
+proc = ID of processor that owns atom
+type = atom type
+mass = atom mass
+x,y,z = unscaled atom coordinates
+xs,ys,zs = scaled atom coordinates
+xu,yu,zu = unwrapped atom coordinates
+ix,iy,iz = box image that the atom is in
+vx,vy,vz = atom velocities
+fx,fy,fz = forces on atoms
+q = atom charge
+mux,muy,muz = orientation of dipole moment of atom
+mu = magnitude of dipole moment of atom
+radius,diameter = radius,diameter of spherical particle
+omegax,omegay,omegaz = angular velocity of spherical particle
+angmomx,angmomy,angmomz = angular momentum of aspherical particle
+shapex,shapey,shapez = 3 diameters of aspherical particle
+quatw,quati,quatj,quatk = quaternion components for aspherical or body particles
+tqx,tqy,tqz = torque on finite-size particles
+end12x, end12y, end12z = end points of line segment
+corner123x, corner123y, corner123z = corner points of triangle
+nbonds = number of bonds assigned to an atom
 </pre></div>
 </div>
 <div class="highlight-python"><div class="highlight"><pre>PERI package per-atom properties:
-      vfrac = ???
-      s0 = ???
+vfrac = ???
+s0 = ???
 </pre></div>
 </div>
 <div class="highlight-python"><div class="highlight"><pre>USER-EFF and USER-AWPMD package per-atom properties:
-      spin = electron spin
-      eradius = electron radius
-      ervel = electron radial velocity
-      erforce = electron radial force
+spin = electron spin
+eradius = electron radius
+ervel = electron radial velocity
+erforce = electron radial force
 </pre></div>
 </div>
 <div class="highlight-python"><div class="highlight"><pre>USER-SPH package per-atom properties:
-      rho = ???
-      drho = ???
-      e = ???
-      de = ???
-      cv = ???
+rho = ???
+drho = ???
+e = ???
+de = ???
+cv = ???
 </pre></div>
 </div>
 <pre class="literal-block">
 <a class="reference internal" href="fix_property_atom.html"><em>fix property/atom</em></a> per-atom properties:
-      i_name = custom integer vector with name
-      d_name = custom integer vector with name
+i_name = custom integer vector with name
+d_name = custom integer vector with name
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/compute_property_chunk.html b/doc/compute_property_chunk.html
index b1ed2e54f8..e64677384a 100644
--- a/doc/compute_property_chunk.html
+++ b/doc/compute_property_chunk.html
@@ -138,9 +138,9 @@
 </ul>
 <pre class="literal-block">
 attributes = count, id, coord1, coord2, coord3
-    count = # of atoms in chunk
-    id = original chunk IDs before compression by <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a>
-    coord123 = coordinates for spatial bins calculated by <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a>
+  count = # of atoms in chunk
+  id = original chunk IDs before compression by <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a>
+  coord123 = coordinates for spatial bins calculated by <a class="reference internal" href="compute_chunk_atom.html"><em>compute chunk/atom</em></a>
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/compute_property_local.html b/doc/compute_property_local.html
index 6880ac42ce..36d7d062c3 100644
--- a/doc/compute_property_local.html
+++ b/doc/compute_property_local.html
@@ -137,25 +137,25 @@
 <li>input = one or more attributes</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>possible attributes = natom1 natom2 ntype1 ntype2
-                     patom1 patom2 ptype1 ptype2
-                        batom1 batom2 btype
-                        aatom1 aatom2 aatom3 atype
-                        datom1 datom2 datom3 dtype
-                        iatom1 iatom2 iatom3 itype
+                   patom1 patom2 ptype1 ptype2
+                      batom1 batom2 btype
+                      aatom1 aatom2 aatom3 atype
+                      datom1 datom2 datom3 dtype
+                      iatom1 iatom2 iatom3 itype
 </pre></div>
 </div>
 <div class="highlight-python"><div class="highlight"><pre>natom1, natom2 = IDs of 2 atoms in each pair (within neighbor cutoff)
-     ntype1, ntype2 = type of 2 atoms in each pair (within neighbor cutoff)
-     patom1, patom2 = IDs of 2 atoms in each pair (within force cutoff)
-     ptype1, ptype2 = type of 2 atoms in each pair (within force cutoff)
-     batom1, batom2 = IDs of 2 atoms in each bond
-     btype = bond type of each bond
-     aatom1, aatom2, aatom3 = IDs of 3 atoms in each angle
-     atype = angle type of each angle
-     datom1, datom2, datom3, datom4 = IDs of 4 atoms in each dihedral
-     dtype = dihedral type of each dihedral
-     iatom1, iatom2, iatom3, iatom4 = IDs of 4 atoms in each improper
-     itype = improper type of each improper
+ntype1, ntype2 = type of 2 atoms in each pair (within neighbor cutoff)
+patom1, patom2 = IDs of 2 atoms in each pair (within force cutoff)
+ptype1, ptype2 = type of 2 atoms in each pair (within force cutoff)
+batom1, batom2 = IDs of 2 atoms in each bond
+btype = bond type of each bond
+aatom1, aatom2, aatom3 = IDs of 3 atoms in each angle
+atype = angle type of each angle
+datom1, datom2, datom3, datom4 = IDs of 4 atoms in each dihedral
+dtype = dihedral type of each dihedral
+iatom1, iatom2, iatom3, iatom4 = IDs of 4 atoms in each improper
+itype = improper type of each improper
 </pre></div>
 </div>
 </div>
diff --git a/doc/compute_reduce.html b/doc/compute_reduce.html
index abe0a590e3..88ad4ce15d 100644
--- a/doc/compute_reduce.html
+++ b/doc/compute_reduce.html
@@ -140,8 +140,8 @@
 </ul>
 <pre class="literal-block">
 <em>reduce</em> arg = none
-  <em>reduce/region</em> arg = region-ID
-    region-ID = ID of region to use for choosing atoms
+<em>reduce/region</em> arg = region-ID
+  region-ID = ID of region to use for choosing atoms
 </pre>
 <ul class="simple">
 <li>mode = <em>sum</em> or <em>min</em> or <em>max</em> or <em>ave</em> or <em>sumsq</em> or <em>avesq</em></li>
@@ -149,11 +149,11 @@
 <li>input = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[N], f_ID, f_ID[N], v_name</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>x,y,z,vx,vy,vz,fx,fy,fz = atom attribute (position, velocity, force component)
-  c_ID = per-atom or local vector calculated by a compute with ID
-  c_ID[I] = Ith column of per-atom or local array calculated by a compute with ID
-  f_ID = per-atom or local vector calculated by a fix with ID
-  f_ID[I] = Ith column of per-atom or local array calculated by a fix with ID
-  v_name = per-atom vector calculated by an atom-style variable with name
+c_ID = per-atom or local vector calculated by a compute with ID
+c_ID[I] = Ith column of per-atom or local array calculated by a compute with ID
+f_ID = per-atom or local vector calculated by a fix with ID
+f_ID[I] = Ith column of per-atom or local array calculated by a fix with ID
+v_name = per-atom vector calculated by an atom-style variable with name
 </pre></div>
 </div>
 <ul class="simple">
@@ -162,8 +162,8 @@
 </ul>
 <pre class="literal-block">
 <em>replace</em> args = vec1 vec2
-    vec1 = reduced value from this input vector will be replaced
-    vec2 = replace it with vec1[N] where N is index of max/min value from vec2
+  vec1 = reduced value from this input vector will be replaced
+  vec2 = replace it with vec1[N] where N is index of max/min value from vec2
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/compute_saed.html b/doc/compute_saed.html
index 537047bd2a..82ac23e106 100644
--- a/doc/compute_saed.html
+++ b/doc/compute_saed.html
@@ -141,18 +141,18 @@
 </ul>
 <pre class="literal-block">
 <em>Kmax</em> value = Maximum distance explored from reciprocal space origin
-                 (inverse length units)
-  <em>Zone</em> values = z1 z2 z3
-    z1,z2,z3 = Zone axis of incident radiation. If z1=z2=z3=0 all
-               reciprocal space will be meshed up to <em>Kmax</em>
-  <em>dR_Ewald</em> value = Thickness of Ewald sphere slice intercepting
-                     reciprocal space (inverse length units)
-  <em>c</em> values = c1 c2 c3
-    c1,c2,c3 = parameters to adjust the spacing of the reciprocal
-               lattice nodes in the h, k, and l directions respectively
-  <em>manual</em> = flag to use manual spacing of reciprocal lattice points
-             based on the values of the <em>c</em> parameters
-  <em>echo</em> = flag to provide extra output for debugging purposes
+               (inverse length units)
+<em>Zone</em> values = z1 z2 z3
+  z1,z2,z3 = Zone axis of incident radiation. If z1=z2=z3=0 all
+             reciprocal space will be meshed up to <em>Kmax</em>
+<em>dR_Ewald</em> value = Thickness of Ewald sphere slice intercepting
+                   reciprocal space (inverse length units)
+<em>c</em> values = c1 c2 c3
+  c1,c2,c3 = parameters to adjust the spacing of the reciprocal
+             lattice nodes in the h, k, and l directions respectively
+<em>manual</em> = flag to use manual spacing of reciprocal lattice points
+           based on the values of the <em>c</em> parameters
+<em>echo</em> = flag to provide extra output for debugging purposes
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/compute_slice.html b/doc/compute_slice.html
index 47f8fe5717..e95ecc10cd 100644
--- a/doc/compute_slice.html
+++ b/doc/compute_slice.html
@@ -140,9 +140,9 @@
 <li>input = c_ID, c_ID[N], f_ID, f_ID[N]</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>c_ID = global vector calculated by a compute with ID
-  c_ID[I] = Ith column of global array calculated by a compute with ID
-  f_ID = global vector calculated by a fix with ID
-  f_ID[I] = Ith column of global array calculated by a fix with ID
+c_ID[I] = Ith column of global array calculated by a compute with ID
+f_ID = global vector calculated by a fix with ID
+f_ID[I] = Ith column of global array calculated by a fix with ID
 </pre></div>
 </div>
 </div>
diff --git a/doc/compute_sna_atom.html b/doc/compute_sna_atom.html
index ca1f38bb45..840a929347 100644
--- a/doc/compute_sna_atom.html
+++ b/doc/compute_sna_atom.html
@@ -152,14 +152,14 @@ compute ID group-ID snav/atom ntypes rcutfac rfac0 twojmax R_1 R_2 ... w_1 w_2 .
 </ul>
 <pre class="literal-block">
 <em>diagonal</em> value = <em>0</em> or <em>1</em> or <em>2</em> or <em>3</em>
-     <em>0</em> = all j1, j2, j &lt;= twojmax, j2 &lt;= j1
-     <em>1</em> = subset satisfying j1 == j2
-     <em>2</em> = subset satisfying j1 == j2 == j3
-     <em>3</em> = subset satisfying j2 &lt;= j1 &lt;= j
-  <em>rmin0</em> value = parameter in distance to angle conversion (distance units)
-  <em>switchflag</em> value = <em>0</em> or <em>1</em>
-     <em>0</em> = do not use switching function
-     <em>1</em> = use switching function
+   <em>0</em> = all j1, j2, j &lt;= twojmax, j2 &lt;= j1
+   <em>1</em> = subset satisfying j1 == j2
+   <em>2</em> = subset satisfying j1 == j2 == j3
+   <em>3</em> = subset satisfying j2 &lt;= j1 &lt;= j
+<em>rmin0</em> value = parameter in distance to angle conversion (distance units)
+<em>switchflag</em> value = <em>0</em> or <em>1</em>
+   <em>0</em> = do not use switching function
+   <em>1</em> = use switching function
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/compute_temp_asphere.html b/doc/compute_temp_asphere.html
index 46080aa81b..47e12a4149 100644
--- a/doc/compute_temp_asphere.html
+++ b/doc/compute_temp_asphere.html
@@ -139,10 +139,10 @@
 </ul>
 <pre class="literal-block">
 <em>bias</em> value = bias-ID
-    bias-ID = ID of a temperature compute that removes a velocity bias
-  <em>dof</em> value = <em>all</em> or <em>rotate</em>
-    all = compute temperature of translational and rotational degrees of freedom
-    rotate = compute temperature of just rotational degrees of freedom
+  bias-ID = ID of a temperature compute that removes a velocity bias
+<em>dof</em> value = <em>all</em> or <em>rotate</em>
+  all = compute temperature of translational and rotational degrees of freedom
+  rotate = compute temperature of just rotational degrees of freedom
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/compute_temp_chunk.html b/doc/compute_temp_chunk.html
index 69baa0f1c7..e6705e267f 100644
--- a/doc/compute_temp_chunk.html
+++ b/doc/compute_temp_chunk.html
@@ -139,8 +139,8 @@
 <li>value = <em>temp</em> or <em>kecom</em> or <em>internal</em></li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>temp = temperature of each chunk
-  kecom = kinetic energy of each chunk based on velocity of center of mass
-  internal = internal kinetic energy of each chunk
+kecom = kinetic energy of each chunk based on velocity of center of mass
+internal = internal kinetic energy of each chunk
 </pre></div>
 </div>
 <ul class="simple">
@@ -149,14 +149,14 @@
 </ul>
 <pre class="literal-block">
 <em>com</em> value = <em>yes</em> or <em>no</em>
-    yes = subtract center-of-mass velocity from each chunk before calculating temperature
-    no = do not subtract center-of-mass velocity
-  <em>bias</em> value = bias-ID
-    bias-ID = ID of a temperature compute that removes a velocity bias
-  <em>adof</em> value = dof_per_atom
-    dof_per_atom = define this many degrees-of-freedom per atom
-  <em>cdof</em> value = dof_per_chunk
-    dof_per_chunk = define this many degrees-of-freedom per chunk
+  yes = subtract center-of-mass velocity from each chunk before calculating temperature
+  no = do not subtract center-of-mass velocity
+<em>bias</em> value = bias-ID
+  bias-ID = ID of a temperature compute that removes a velocity bias
+<em>adof</em> value = dof_per_atom
+  dof_per_atom = define this many degrees-of-freedom per atom
+<em>cdof</em> value = dof_per_chunk
+  dof_per_chunk = define this many degrees-of-freedom per chunk
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/compute_temp_profile.html b/doc/compute_temp_profile.html
index e8ad060ae4..863bc1641c 100644
--- a/doc/compute_temp_profile.html
+++ b/doc/compute_temp_profile.html
@@ -139,13 +139,13 @@
 </ul>
 <pre class="literal-block">
 <em>x</em> arg = Nx
-  <em>y</em> arg = Ny
-  <em>z</em> arg = Nz
-  <em>xy</em> args = Nx Ny
-  <em>yz</em> args = Ny Nz
-  <em>xz</em> args = Nx Nz
-  <em>xyz</em> args = Nx Ny Nz
-    Nx,Ny,Nz = number of velocity bins in x,y,z dimensions
+<em>y</em> arg = Ny
+<em>z</em> arg = Nz
+<em>xy</em> args = Nx Ny
+<em>yz</em> args = Ny Nz
+<em>xz</em> args = Nx Nz
+<em>xyz</em> args = Nx Ny Nz
+  Nx,Ny,Nz = number of velocity bins in x,y,z dimensions
 </pre>
 <ul class="simple">
 <li>zero or more keyword/value pairs may be appended</li>
diff --git a/doc/compute_temp_sphere.html b/doc/compute_temp_sphere.html
index c08fa3f9a8..9ab8592083 100644
--- a/doc/compute_temp_sphere.html
+++ b/doc/compute_temp_sphere.html
@@ -139,10 +139,10 @@
 </ul>
 <pre class="literal-block">
 <em>bias</em> value = bias-ID
-    bias-ID = ID of a temperature compute that removes a velocity bias
-  <em>dof</em> value = <em>all</em> or <em>rotate</em>
-    all = compute temperature of translational and rotational degrees of freedom
-    rotate = compute temperature of just rotational degrees of freedom
+  bias-ID = ID of a temperature compute that removes a velocity bias
+<em>dof</em> value = <em>all</em> or <em>rotate</em>
+  all = compute temperature of translational and rotational degrees of freedom
+  rotate = compute temperature of just rotational degrees of freedom
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/compute_ti.html b/doc/compute_ti.html
index 7cf0799669..d5dd5c072c 100644
--- a/doc/compute_ti.html
+++ b/doc/compute_ti.html
@@ -139,17 +139,17 @@
 </ul>
 <pre class="literal-block">
 pair style args = atype v_name1 v_name2
-    atype = atom type (see asterisk form below)
-    v_name1 = variable with name1 that is energy scale factor and function of lambda
-    v_name2 = variable with name2 that is derivative of v_name1 with respect to lambda
-  <em>tail</em> args = atype v_name1 v_name2
-    atype = atom type (see asterisk form below)
-    v_name1 = variable with name1 that is energy tail correction scale factor and function of lambda
-    v_name2 = variable with name2 that is derivative of v_name1 with respect to lambda
-  <em>kspace</em> args = atype v_name1 v_name2
-    atype = atom type (see asterisk form below)
-    v_name1 = variable with name1 that is K-Space scale factor and function of lambda
-    v_name2 = variable with name2 that is derivative of v_name1 with respect to lambda
+  atype = atom type (see asterisk form below)
+  v_name1 = variable with name1 that is energy scale factor and function of lambda
+  v_name2 = variable with name2 that is derivative of v_name1 with respect to lambda
+<em>tail</em> args = atype v_name1 v_name2
+  atype = atom type (see asterisk form below)
+  v_name1 = variable with name1 that is energy tail correction scale factor and function of lambda
+  v_name2 = variable with name2 that is derivative of v_name1 with respect to lambda
+<em>kspace</em> args = atype v_name1 v_name2
+  atype = atom type (see asterisk form below)
+  v_name1 = variable with name1 that is K-Space scale factor and function of lambda
+  v_name2 = variable with name2 that is derivative of v_name1 with respect to lambda
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/compute_voronoi_atom.html b/doc/compute_voronoi_atom.html
index 5e8d8e2b5a..174502a1f4 100644
--- a/doc/compute_voronoi_atom.html
+++ b/doc/compute_voronoi_atom.html
@@ -139,18 +139,18 @@
 </ul>
 <pre class="literal-block">
 <em>only_group</em> = no arg
-  <em>occupation</em> = no arg
-  <em>surface</em> arg = sgroup-ID
-    sgroup-ID = compute the dividing surface between group-ID and sgroup-ID
-      this keyword adds a third column to the compute output
-  <em>radius</em> arg = v_r
-    v_r = radius atom style variable for a poly-disperse Voronoi tessellation
-  <em>edge_histo</em> arg = maxedge
-    maxedge = maximum number of Voronoi cell edges to be accounted in the histogram
-  <em>edge_threshold</em> arg = minlength
-    minlength = minimum length for an edge to be counted
-  <em>face_threshold</em> arg = minarea
-    minarea = minimum area for a face to be counted
+<em>occupation</em> = no arg
+<em>surface</em> arg = sgroup-ID
+  sgroup-ID = compute the dividing surface between group-ID and sgroup-ID
+    this keyword adds a third column to the compute output
+<em>radius</em> arg = v_r
+  v_r = radius atom style variable for a poly-disperse Voronoi tessellation
+<em>edge_histo</em> arg = maxedge
+  maxedge = maximum number of Voronoi cell edges to be accounted in the histogram
+<em>edge_threshold</em> arg = minlength
+  minlength = minimum length for an edge to be counted
+<em>face_threshold</em> arg = minarea
+  minarea = minimum area for a face to be counted
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/compute_xrd.html b/doc/compute_xrd.html
index 52179cf86d..e12b3c68fa 100644
--- a/doc/compute_xrd.html
+++ b/doc/compute_xrd.html
@@ -141,16 +141,16 @@
 </ul>
 <pre class="literal-block">
 <em>2Theta</em> values = Min2Theta Max2Theta
-    Min2Theta,Max2Theta = minimum and maximum 2 theta range to explore
-    (radians or degrees)
-  <em>c</em> values = c1 c2 c3
-    c1,c2,c3 = parameters to adjust the spacing of the reciprocal
-               lattice nodes in the h, k, and l directions respectively
-  <em>LP</em> value = switch to apply Lorentz-polarization factor
-    0/1 = off/on
-  <em>manual</em> = flag to use manual spacing of reciprocal lattice points
-             based on the values of the <em>c</em> parameters
-  <em>echo</em> = flag to provide extra output for debugging purposes
+  Min2Theta,Max2Theta = minimum and maximum 2 theta range to explore
+  (radians or degrees)
+<em>c</em> values = c1 c2 c3
+  c1,c2,c3 = parameters to adjust the spacing of the reciprocal
+             lattice nodes in the h, k, and l directions respectively
+<em>LP</em> value = switch to apply Lorentz-polarization factor
+  0/1 = off/on
+<em>manual</em> = flag to use manual spacing of reciprocal lattice points
+           based on the values of the <em>c</em> parameters
+<em>echo</em> = flag to provide extra output for debugging purposes
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/create_atoms.html b/doc/create_atoms.html
index caa4249ce3..6678e40d60 100644
--- a/doc/create_atoms.html
+++ b/doc/create_atoms.html
@@ -137,14 +137,14 @@
 </ul>
 <pre class="literal-block">
 <em>box</em> args = none
-  <em>region</em> args = region-ID
-    region-ID = particles will only be created if contained in the region
-  <em>single</em> args = x y z
-    x,y,z = coordinates of a single particle (distance units)
-  <em>random</em> args = N seed region-ID
-    N = number of particles to create
-    seed = random # seed (positive integer)
-    region-ID = create atoms within this region, use NULL for entire simulation box
+<em>region</em> args = region-ID
+  region-ID = particles will only be created if contained in the region
+<em>single</em> args = x y z
+  x,y,z = coordinates of a single particle (distance units)
+<em>random</em> args = N seed region-ID
+  N = number of particles to create
+  seed = random # seed (positive integer)
+  region-ID = create atoms within this region, use NULL for entire simulation box
 </pre>
 <ul class="simple">
 <li>zero or more keyword/value pairs may be appended</li>
@@ -152,22 +152,22 @@
 </ul>
 <pre class="literal-block">
 <em>mol</em> value = template-ID seed
-    template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><em>molecule</em></a> command
-    seed = random # seed (positive integer)
-  <em>basis</em> values = M itype
-    M = which basis atom
-    itype = atom type (1-N) to assign to this basis atom
-  <em>remap</em> value = <em>yes</em> or <em>no</em>
-  <em>var</em> value = name = variable name to evaluate for test of atom creation
-  <em>set</em> values = dim vname
-    dim = <em>x</em> or <em>y</em> or <em>z</em>
-    name = name of variable to set with x,y,z atom position
-  <em>rotate</em> values = Rx Ry Rz theta
-    Rx,Ry,Rz = rotation vector for single molecule
-    theta = rotation angle for single molecule (degrees)
-  <em>units</em> value = <em>lattice</em> or <em>box</em>
-    <em>lattice</em> = the geometry is defined in lattice units
-    <em>box</em> = the geometry is defined in simulation box units
+  template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><em>molecule</em></a> command
+  seed = random # seed (positive integer)
+<em>basis</em> values = M itype
+  M = which basis atom
+  itype = atom type (1-N) to assign to this basis atom
+<em>remap</em> value = <em>yes</em> or <em>no</em>
+<em>var</em> value = name = variable name to evaluate for test of atom creation
+<em>set</em> values = dim vname
+  dim = <em>x</em> or <em>y</em> or <em>z</em>
+  name = name of variable to set with x,y,z atom position
+<em>rotate</em> values = Rx Ry Rz theta
+  Rx,Ry,Rz = rotation vector for single molecule
+  theta = rotation angle for single molecule (degrees)
+<em>units</em> value = <em>lattice</em> or <em>box</em>
+  <em>lattice</em> = the geometry is defined in lattice units
+  <em>box</em> = the geometry is defined in simulation box units
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/create_box.html b/doc/create_box.html
index 21958fb993..4cc3efffed 100644
--- a/doc/create_box.html
+++ b/doc/create_box.html
@@ -139,14 +139,14 @@
 </ul>
 <pre class="literal-block">
 <em>bond/types</em> value = # of bond types
-  <em>angle/types</em> value = # of angle types
-  <em>dihedral/types</em> value = # of dihedral types
-  <em>improper/types</em> value = # of improper types
-  <em>extra/bond/per/atom</em> value = # of bonds per atom
-  <em>extra/angle/per/atom</em> value = # of angles per atom
-  <em>extra/dihedral/per/atom</em> value = # of dihedrals per atom
-  <em>extra/improper/per/atom</em> value = # of impropers per atom
-  <em>extra/special/per/atom</em> value = # of special neighbors per atom
+<em>angle/types</em> value = # of angle types
+<em>dihedral/types</em> value = # of dihedral types
+<em>improper/types</em> value = # of improper types
+<em>extra/bond/per/atom</em> value = # of bonds per atom
+<em>extra/angle/per/atom</em> value = # of angles per atom
+<em>extra/dihedral/per/atom</em> value = # of dihedrals per atom
+<em>extra/improper/per/atom</em> value = # of impropers per atom
+<em>extra/special/per/atom</em> value = # of special neighbors per atom
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/delete_atoms.html b/doc/delete_atoms.html
index 193b87af16..4d339a4514 100644
--- a/doc/delete_atoms.html
+++ b/doc/delete_atoms.html
@@ -136,15 +136,15 @@
 </ul>
 <pre class="literal-block">
 <em>group</em> args = group-ID
-  <em>region</em> args = region-ID
-  <em>overlap</em> args = cutoff group1-ID group2-ID
-    cutoff = delete one atom from pairs of atoms within the cutoff (distance units)
-    group1-ID = one atom in pair must be in this group
-    group2-ID = other atom in pair must be in this group
-  <em>porosity</em> args = region-ID fraction seed
-    region-ID = region within which to perform deletions
-    fraction = delete this fraction of atoms
-    seed = random number seed (positive integer)
+<em>region</em> args = region-ID
+<em>overlap</em> args = cutoff group1-ID group2-ID
+  cutoff = delete one atom from pairs of atoms within the cutoff (distance units)
+  group1-ID = one atom in pair must be in this group
+  group2-ID = other atom in pair must be in this group
+<em>porosity</em> args = region-ID fraction seed
+  region-ID = region within which to perform deletions
+  fraction = delete this fraction of atoms
+  seed = random number seed (positive integer)
 </pre>
 <ul class="simple">
 <li>zero or more keyword/value pairs may be appended</li>
@@ -152,8 +152,8 @@
 </ul>
 <pre class="literal-block">
 <em>compress</em> value = <em>no</em> or <em>yes</em>
-  <em>bond</em> value = <em>no</em> or <em>yes</em>
-  <em>mol</em> value = <em>no</em> or <em>yes</em>
+<em>bond</em> value = <em>no</em> or <em>yes</em>
+<em>mol</em> value = <em>no</em> or <em>yes</em>
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/delete_bonds.html b/doc/delete_bonds.html
index d302ba39d7..551efffd99 100644
--- a/doc/delete_bonds.html
+++ b/doc/delete_bonds.html
@@ -143,12 +143,12 @@
 </ul>
 <pre class="literal-block">
 <em>multi</em> arg = none
-  <em>atom</em> arg = an atom type or range of types (see below)
-  <em>bond</em> arg = a bond type or range of types (see below)
-  <em>angle</em> arg = an angle type or range of types (see below)
-  <em>dihedral</em> arg = a dihedral type or range of types (see below)
-  <em>improper</em> arg = an improper type or range of types (see below)
-  <em>stats</em> arg = none
+<em>atom</em> arg = an atom type or range of types (see below)
+<em>bond</em> arg = a bond type or range of types (see below)
+<em>angle</em> arg = an angle type or range of types (see below)
+<em>dihedral</em> arg = a dihedral type or range of types (see below)
+<em>improper</em> arg = an improper type or range of types (see below)
+<em>stats</em> arg = none
 </pre>
 <ul class="simple">
 <li>zero or more keywords may be appended</li>
diff --git a/doc/displace_atoms.html b/doc/displace_atoms.html
index d769595eda..5a36ff9779 100644
--- a/doc/displace_atoms.html
+++ b/doc/displace_atoms.html
@@ -137,26 +137,26 @@
 </ul>
 <pre class="literal-block">
 <em>move</em> args = delx dely delz
-    delx,dely,delz = distance to displace in each dimension (distance units)
-  <em>ramp</em> args = ddim dlo dhi dim clo chi
-    ddim = <em>x</em> or <em>y</em> or <em>z</em>
-    dlo,dhi = displacement distance between dlo and dhi (distance units)
-    dim = <em>x</em> or <em>y</em> or <em>z</em>
-    clo,chi = lower and upper bound of domain to displace (distance units)
-  <em>random</em> args = dx dy dz seed
-    dx,dy,dz = random displacement magnitude in each dimension (distance units)
-    seed = random # seed (positive integer)
-  <em>rotate</em> args = Px Py Pz Rx Ry Rz theta
-    Px,Py,Pz = origin point of axis of rotation (distance units)
-    Rx,Ry,Rz = axis of rotation vector
-    theta = angle of rotation (degrees)
+  delx,dely,delz = distance to displace in each dimension (distance units)
+<em>ramp</em> args = ddim dlo dhi dim clo chi
+  ddim = <em>x</em> or <em>y</em> or <em>z</em>
+  dlo,dhi = displacement distance between dlo and dhi (distance units)
+  dim = <em>x</em> or <em>y</em> or <em>z</em>
+  clo,chi = lower and upper bound of domain to displace (distance units)
+<em>random</em> args = dx dy dz seed
+  dx,dy,dz = random displacement magnitude in each dimension (distance units)
+  seed = random # seed (positive integer)
+<em>rotate</em> args = Px Py Pz Rx Ry Rz theta
+  Px,Py,Pz = origin point of axis of rotation (distance units)
+  Rx,Ry,Rz = axis of rotation vector
+  theta = angle of rotation (degrees)
 </pre>
 <ul class="simple">
 <li>zero or more keyword/value pairs may be appended</li>
 </ul>
 <pre class="literal-block">
 keyword = <em>units</em>
-    value = <em>box</em> or <em>lattice</em>
+  value = <em>box</em> or <em>lattice</em>
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/dump.html b/doc/dump.html
index 2b8d87e770..1ab6b9b51b 100644
--- a/doc/dump.html
+++ b/doc/dump.html
@@ -150,12 +150,12 @@
 </ul>
 <pre class="literal-block">
 <em>atom</em> args = none
-  <em>atom/mpiio</em> args = none
-  <em>cfg</em> args = same as <em>custom</em> args, see below
-  <em>cfg/mpiio</em> args = same as <em>custom</em> args, see below
-  <em>dcd</em> args = none
-  <em>xtc</em> args = none
-  <em>xyz</em> args = none
+<em>atom/mpiio</em> args = none
+<em>cfg</em> args = same as <em>custom</em> args, see below
+<em>cfg/mpiio</em> args = same as <em>custom</em> args, see below
+<em>dcd</em> args = none
+<em>xtc</em> args = none
+<em>xyz</em> args = none
 </pre>
 <pre class="literal-block">
 <em>xyz/mpiio</em> args = none
@@ -171,53 +171,53 @@
 </pre>
 <pre class="literal-block">
 <em>local</em> args = list of local attributes
-    possible attributes = index, c_ID, c_ID[N], f_ID, f_ID[N]
-      index = enumeration of local values
-      c_ID = local vector calculated by a compute with ID
-      c_ID[N] = Nth column of local array calculated by a compute with ID
-      f_ID = local vector calculated by a fix with ID
-      f_ID[N] = Nth column of local array calculated by a fix with ID
+  possible attributes = index, c_ID, c_ID[N], f_ID, f_ID[N]
+    index = enumeration of local values
+    c_ID = local vector calculated by a compute with ID
+    c_ID[N] = Nth column of local array calculated by a compute with ID
+    f_ID = local vector calculated by a fix with ID
+    f_ID[N] = Nth column of local array calculated by a fix with ID
 </pre>
 <pre class="literal-block">
 <em>custom</em> or <em>custom/mpiio</em> args = list of atom attributes
-    possible attributes = id, mol, proc, procp1, type, element, mass,
-                       x, y, z, xs, ys, zs, xu, yu, zu,
-                       xsu, ysu, zsu, ix, iy, iz,
-                       vx, vy, vz, fx, fy, fz,
-                          q, mux, muy, muz, mu,
-                          radius, diameter, omegax, omegay, omegaz,
-                       angmomx, angmomy, angmomz, tqx, tqy, tqz,
-                       c_ID, c_ID[N], f_ID, f_ID[N], v_name
+  possible attributes = id, mol, proc, procp1, type, element, mass,
+                     x, y, z, xs, ys, zs, xu, yu, zu,
+                     xsu, ysu, zsu, ix, iy, iz,
+                     vx, vy, vz, fx, fy, fz,
+                        q, mux, muy, muz, mu,
+                        radius, diameter, omegax, omegay, omegaz,
+                     angmomx, angmomy, angmomz, tqx, tqy, tqz,
+                     c_ID, c_ID[N], f_ID, f_ID[N], v_name
 </pre>
 <pre class="literal-block">
 id = atom ID
-      mol = molecule ID
-      proc = ID of processor that owns atom
-      procp1 = ID+1 of processor that owns atom
-      type = atom type
-      element = name of atom element, as defined by <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> command
-      mass = atom mass
-      x,y,z = unscaled atom coordinates
-      xs,ys,zs = scaled atom coordinates
-      xu,yu,zu = unwrapped atom coordinates
-      xsu,ysu,zsu = scaled unwrapped atom coordinates
-      ix,iy,iz = box image that the atom is in
-      vx,vy,vz = atom velocities
-      fx,fy,fz = forces on atoms
-      q = atom charge
-      mux,muy,muz = orientation of dipole moment of atom
-      mu = magnitude of dipole moment of atom
-      radius,diameter = radius,diameter of spherical particle
-      omegax,omegay,omegaz = angular velocity of spherical particle
-      angmomx,angmomy,angmomz = angular momentum of aspherical particle
-      tqx,tqy,tqz = torque on finite-size particles
-      c_ID = per-atom vector calculated by a compute with ID
-      c_ID[N] = Nth column of per-atom array calculated by a compute with ID
-      f_ID = per-atom vector calculated by a fix with ID
-      f_ID[N] = Nth column of per-atom array calculated by a fix with ID
-      v_name = per-atom vector calculated by an atom-style variable with name
-      d_name = per-atom floating point vector with name, managed by fix property/atom
-      i_name = per-atom integer vector with name, managed by fix property/atom
+mol = molecule ID
+proc = ID of processor that owns atom
+procp1 = ID+1 of processor that owns atom
+type = atom type
+element = name of atom element, as defined by <a class="reference internal" href="dump_modify.html"><em>dump_modify</em></a> command
+mass = atom mass
+x,y,z = unscaled atom coordinates
+xs,ys,zs = scaled atom coordinates
+xu,yu,zu = unwrapped atom coordinates
+xsu,ysu,zsu = scaled unwrapped atom coordinates
+ix,iy,iz = box image that the atom is in
+vx,vy,vz = atom velocities
+fx,fy,fz = forces on atoms
+q = atom charge
+mux,muy,muz = orientation of dipole moment of atom
+mu = magnitude of dipole moment of atom
+radius,diameter = radius,diameter of spherical particle
+omegax,omegay,omegaz = angular velocity of spherical particle
+angmomx,angmomy,angmomz = angular momentum of aspherical particle
+tqx,tqy,tqz = torque on finite-size particles
+c_ID = per-atom vector calculated by a compute with ID
+c_ID[N] = Nth column of per-atom array calculated by a compute with ID
+f_ID = per-atom vector calculated by a fix with ID
+f_ID[N] = Nth column of per-atom array calculated by a fix with ID
+v_name = per-atom vector calculated by an atom-style variable with name
+d_name = per-atom floating point vector with name, managed by fix property/atom
+i_name = per-atom integer vector with name, managed by fix property/atom
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/dump_image.html b/doc/dump_image.html
index a8d23f6d19..04d02bffc7 100644
--- a/doc/dump_image.html
+++ b/doc/dump_image.html
@@ -147,47 +147,47 @@
 </ul>
 <pre class="literal-block">
 <em>adiam</em> value = number = numeric value for atom diameter (distance units)
-  <em>atom</em> = yes/no = do or do not draw atoms
-  <em>bond</em> values = color width = color and width of bonds
-    color = <em>atom</em> or <em>type</em> or <em>none</em>
-    width = number or <em>atom</em> or <em>type</em> or <em>none</em>
-      number = numeric value for bond width (distance units)
-  <em>size</em> values = width height = size of images
-    width = width of image in # of pixels
-    height = height of image in # of pixels
-  <em>view</em> values = theta phi = view of simulation box
-    theta = view angle from +z axis (degrees)
-    phi = azimuthal view angle (degrees)
-    theta or phi can be a variable (see below)
-  <em>center</em> values = flag Cx Cy Cz = center point of image
-    flag = &quot;s&quot; for static, &quot;d&quot; for dynamic
-    Cx,Cy,Cz = center point of image as fraction of box dimension (0.5 = center of box)
-    Cx,Cy,Cz can be variables (see below)
-  <em>up</em> values = Ux Uy Uz = direction that is &quot;up&quot; in image
-    Ux,Uy,Uz = components of up vector
-    Ux,Uy,Uz can be variables (see below)
-  <em>zoom</em> value = zfactor = size that simulation box appears in image
-    zfactor = scale image size by factor &gt; 1 to enlarge, factor &lt; 1 to shrink
-    zfactor can be a variable (see below)
-  <em>persp</em> value = pfactor = amount of &quot;perspective&quot; in image
-    pfactor = amount of perspective (0 = none, &lt; 1 = some, &gt; 1 = highly skewed)
-    pfactor can be a variable (see below)
-  <em>box</em> values = yes/no diam = draw outline of simulation box
-    yes/no = do or do not draw simulation box lines
-    diam = diameter of box lines as fraction of shortest box length
-  <em>axes</em> values = yes/no length diam = draw xyz axes
-    yes/no = do or do not draw xyz axes lines next to simulation box
-    length = length of axes lines as fraction of respective box lengths
-    diam = diameter of axes lines as fraction of shortest box length
-  <em>subbox</em> values = yes/no diam = draw outline of processor sub-domains
-    yes/no = do or do not draw sub-domain lines
-    diam = diameter of sub-domain lines as fraction of shortest box length
-  <em>shiny</em> value = sfactor = shinyness of spheres and cylinders
-    sfactor = shinyness of spheres and cylinders from 0.0 to 1.0
-  <em>ssao</em> value = yes/no seed dfactor = SSAO depth shading
-    yes/no = turn depth shading on/off
-    seed = random # seed (positive integer)
-    dfactor = strength of shading from 0.0 to 1.0
+<em>atom</em> = yes/no = do or do not draw atoms
+<em>bond</em> values = color width = color and width of bonds
+  color = <em>atom</em> or <em>type</em> or <em>none</em>
+  width = number or <em>atom</em> or <em>type</em> or <em>none</em>
+    number = numeric value for bond width (distance units)
+<em>size</em> values = width height = size of images
+  width = width of image in # of pixels
+  height = height of image in # of pixels
+<em>view</em> values = theta phi = view of simulation box
+  theta = view angle from +z axis (degrees)
+  phi = azimuthal view angle (degrees)
+  theta or phi can be a variable (see below)
+<em>center</em> values = flag Cx Cy Cz = center point of image
+  flag = &quot;s&quot; for static, &quot;d&quot; for dynamic
+  Cx,Cy,Cz = center point of image as fraction of box dimension (0.5 = center of box)
+  Cx,Cy,Cz can be variables (see below)
+<em>up</em> values = Ux Uy Uz = direction that is &quot;up&quot; in image
+  Ux,Uy,Uz = components of up vector
+  Ux,Uy,Uz can be variables (see below)
+<em>zoom</em> value = zfactor = size that simulation box appears in image
+  zfactor = scale image size by factor &gt; 1 to enlarge, factor &lt; 1 to shrink
+  zfactor can be a variable (see below)
+<em>persp</em> value = pfactor = amount of &quot;perspective&quot; in image
+  pfactor = amount of perspective (0 = none, &lt; 1 = some, &gt; 1 = highly skewed)
+  pfactor can be a variable (see below)
+<em>box</em> values = yes/no diam = draw outline of simulation box
+  yes/no = do or do not draw simulation box lines
+  diam = diameter of box lines as fraction of shortest box length
+<em>axes</em> values = yes/no length diam = draw xyz axes
+  yes/no = do or do not draw xyz axes lines next to simulation box
+  length = length of axes lines as fraction of respective box lengths
+  diam = diameter of axes lines as fraction of shortest box length
+<em>subbox</em> values = yes/no diam = draw outline of processor sub-domains
+  yes/no = do or do not draw sub-domain lines
+  diam = diameter of sub-domain lines as fraction of shortest box length
+<em>shiny</em> value = sfactor = shinyness of spheres and cylinders
+  sfactor = shinyness of spheres and cylinders from 0.0 to 1.0
+<em>ssao</em> value = yes/no seed dfactor = SSAO depth shading
+  yes/no = turn depth shading on/off
+  seed = random # seed (positive integer)
+  dfactor = strength of shading from 0.0 to 1.0
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/dump_modify.html b/doc/dump_modify.html
index 16e0c34870..21babce3b4 100644
--- a/doc/dump_modify.html
+++ b/doc/dump_modify.html
@@ -139,39 +139,39 @@
 </ul>
 <pre class="literal-block">
 <em>append</em> arg = <em>yes</em> or <em>no</em>
-  <em>buffer</em> arg = <em>yes</em> or <em>no</em>
-  <em>element</em> args = E1 E2 ... EN, where N = # of atom types
-    E1,...,EN = element name, e.g. C or Fe or Ga
-  <em>every</em> arg = N
-    N = dump every this many timesteps
-    N can be a variable (see below)
-  <em>fileper</em> arg = Np
-    Np = write one file for every this many processors
-  <em>first</em> arg = <em>yes</em> or <em>no</em>
-  <em>format</em> arg = C-style format string for one line of output
-  <em>flush</em> arg = <em>yes</em> or <em>no</em>
-  <em>image</em> arg = <em>yes</em> or <em>no</em>
-  <em>label</em> arg = string
-    string = character string (e.g. BONDS) to use in header of dump local file
-  <em>nfile</em> arg = Nf
-    Nf = write this many files, one from each of Nf processors
-  <em>pad</em> arg = Nchar = # of characters to convert timestep to
-  <em>precision</em> arg = power-of-10 value from 10 to 1000000
-  <em>region</em> arg = region-ID or &quot;none&quot;
-  <em>scale</em> arg = <em>yes</em> or <em>no</em>
-  <em>sfactor</em> arg = coordinate scaling factor (&gt; 0.0)
-  <em>tfactor</em> arg = time scaling factor (&gt; 0.0)
-  <em>sort</em> arg = <em>off</em> or <em>id</em> or N or -N
-     off = no sorting of per-atom lines within a snapshot
-     id = sort per-atom lines by atom ID
-     N = sort per-atom lines in ascending order by the Nth column
-     -N = sort per-atom lines in descending order by the Nth column
-  <em>thresh</em> args = attribute operation value
-    attribute = same attributes (x,fy,etotal,sxx,etc) used by dump custom style
-    operation = &quot;&lt;&quot; or &quot;&lt;=&quot; or &quot;&gt;&quot; or &quot;&gt;=&quot; or &quot;==&quot; or &quot;!=&quot;
-    value = numeric value to compare to
-    these 3 args can be replaced by the word &quot;none&quot; to turn off thresholding
-  <em>unwrap</em> arg = <em>yes</em> or <em>no</em>
+<em>buffer</em> arg = <em>yes</em> or <em>no</em>
+<em>element</em> args = E1 E2 ... EN, where N = # of atom types
+  E1,...,EN = element name, e.g. C or Fe or Ga
+<em>every</em> arg = N
+  N = dump every this many timesteps
+  N can be a variable (see below)
+<em>fileper</em> arg = Np
+  Np = write one file for every this many processors
+<em>first</em> arg = <em>yes</em> or <em>no</em>
+<em>format</em> arg = C-style format string for one line of output
+<em>flush</em> arg = <em>yes</em> or <em>no</em>
+<em>image</em> arg = <em>yes</em> or <em>no</em>
+<em>label</em> arg = string
+  string = character string (e.g. BONDS) to use in header of dump local file
+<em>nfile</em> arg = Nf
+  Nf = write this many files, one from each of Nf processors
+<em>pad</em> arg = Nchar = # of characters to convert timestep to
+<em>precision</em> arg = power-of-10 value from 10 to 1000000
+<em>region</em> arg = region-ID or &quot;none&quot;
+<em>scale</em> arg = <em>yes</em> or <em>no</em>
+<em>sfactor</em> arg = coordinate scaling factor (&gt; 0.0)
+<em>tfactor</em> arg = time scaling factor (&gt; 0.0)
+<em>sort</em> arg = <em>off</em> or <em>id</em> or N or -N
+   off = no sorting of per-atom lines within a snapshot
+   id = sort per-atom lines by atom ID
+   N = sort per-atom lines in ascending order by the Nth column
+   -N = sort per-atom lines in descending order by the Nth column
+<em>thresh</em> args = attribute operation value
+  attribute = same attributes (x,fy,etotal,sxx,etc) used by dump custom style
+  operation = &quot;&lt;&quot; or &quot;&lt;=&quot; or &quot;&gt;&quot; or &quot;&gt;=&quot; or &quot;==&quot; or &quot;!=&quot;
+  value = numeric value to compare to
+  these 3 args can be replaced by the word &quot;none&quot; to turn off thresholding
+<em>unwrap</em> arg = <em>yes</em> or <em>no</em>
 </pre>
 <ul class="simple">
 <li>these keywords apply only to the <em>image</em> and <em>movie</em> <a class="reference internal" href="dump_image.html"><em>styles</em></a></li>
@@ -179,48 +179,48 @@
 </ul>
 <pre class="literal-block">
 <em>acolor</em> args = type color
-    type = atom type or range of types (see below)
-    color = name of color or color1/color2/...
-  <em>adiam</em> args = type diam
-    type = atom type or range of types (see below)
-    diam = diameter of atoms of that type (distance units)
-  <em>amap</em> args = lo hi style delta N entry1 entry2 ... entryN
-    lo = number or <em>min</em> = lower bound of range of color map
-    hi = number or <em>max</em> = upper bound of range of color map
-    style = 2 letters = &quot;c&quot; or &quot;d&quot; or &quot;s&quot; plus &quot;a&quot; or &quot;f&quot;
-      &quot;c&quot; for continuous
-      &quot;d&quot; for discrete
-      &quot;s&quot; for sequential
-      &quot;a&quot; for absolute
-      &quot;f&quot; for fractional
-    delta = binsize (only used for style &quot;s&quot;, otherwise ignored)
-      binsize = range is divided into bins of this width
-    N = # of subsequent entries
-    entry = value color (for continuous style)
-      value = number or <em>min</em> or <em>max</em> = single value within range
-      color = name of color used for that value
-    entry = lo hi color (for discrete style)
-      lo/hi = number or <em>min</em> or <em>max</em> = lower/upper bound of subset of range
-      color = name of color used for that subset of values
-    entry = color (for sequential style)
-      color = name of color used for a bin of values
-  <em>backcolor</em> arg = color
-    color = name of color for background
-  <em>bcolor</em> args = type color
-    type = bond type or range of types (see below)
-    color = name of color or color1/color2/...
-  <em>bdiam</em> args = type diam
-    type = bond type or range of types (see below)
-    diam = diameter of bonds of that type (distance units)
-  <em>boxcolor</em> arg = color
-    color = name of color for simulation box lines and processor sub-domain lines
-  <em>color</em> args = name R G B
-    name = name of color
-    R,G,B = red/green/blue numeric values from 0.0 to 1.0
-  <em>bitrate</em> arg = rate
-    rate = target bitrate for movie in kbps
-  <em>framerate</em> arg = fps
-    fps = frames per second for movie
+  type = atom type or range of types (see below)
+  color = name of color or color1/color2/...
+<em>adiam</em> args = type diam
+  type = atom type or range of types (see below)
+  diam = diameter of atoms of that type (distance units)
+<em>amap</em> args = lo hi style delta N entry1 entry2 ... entryN
+  lo = number or <em>min</em> = lower bound of range of color map
+  hi = number or <em>max</em> = upper bound of range of color map
+  style = 2 letters = &quot;c&quot; or &quot;d&quot; or &quot;s&quot; plus &quot;a&quot; or &quot;f&quot;
+    &quot;c&quot; for continuous
+    &quot;d&quot; for discrete
+    &quot;s&quot; for sequential
+    &quot;a&quot; for absolute
+    &quot;f&quot; for fractional
+  delta = binsize (only used for style &quot;s&quot;, otherwise ignored)
+    binsize = range is divided into bins of this width
+  N = # of subsequent entries
+  entry = value color (for continuous style)
+    value = number or <em>min</em> or <em>max</em> = single value within range
+    color = name of color used for that value
+  entry = lo hi color (for discrete style)
+    lo/hi = number or <em>min</em> or <em>max</em> = lower/upper bound of subset of range
+    color = name of color used for that subset of values
+  entry = color (for sequential style)
+    color = name of color used for a bin of values
+<em>backcolor</em> arg = color
+  color = name of color for background
+<em>bcolor</em> args = type color
+  type = bond type or range of types (see below)
+  color = name of color or color1/color2/...
+<em>bdiam</em> args = type diam
+  type = bond type or range of types (see below)
+  diam = diameter of bonds of that type (distance units)
+<em>boxcolor</em> arg = color
+  color = name of color for simulation box lines and processor sub-domain lines
+<em>color</em> args = name R G B
+  name = name of color
+  R,G,B = red/green/blue numeric values from 0.0 to 1.0
+<em>bitrate</em> arg = rate
+  rate = target bitrate for movie in kbps
+<em>framerate</em> arg = fps
+  fps = frames per second for movie
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_adapt.html b/doc/fix_adapt.html
index b0556743b0..fe2d766375 100644
--- a/doc/fix_adapt.html
+++ b/doc/fix_adapt.html
@@ -140,15 +140,15 @@
 </ul>
 <pre class="literal-block">
 <em>pair</em> args = pstyle pparam I J v_name
-    pstyle = pair style name, e.g. lj/cut
-    pparam = parameter to adapt over time
-    I,J = type pair(s) to set parameter for
-    v_name = variable with name that calculates value of pparam
-  <em>kspace</em> arg = v_name
-    v_name = variable with name that calculates scale factor on K-space terms
-  <em>atom</em> args = aparam v_name
-    aparam = parameter to adapt over time
-    v_name = variable with name that calculates value of aparam
+  pstyle = pair style name, e.g. lj/cut
+  pparam = parameter to adapt over time
+  I,J = type pair(s) to set parameter for
+  v_name = variable with name that calculates value of pparam
+<em>kspace</em> arg = v_name
+  v_name = variable with name that calculates scale factor on K-space terms
+<em>atom</em> args = aparam v_name
+  aparam = parameter to adapt over time
+  v_name = variable with name that calculates value of aparam
 </pre>
 <ul class="simple">
 <li>zero or more keyword/value pairs may be appended</li>
@@ -156,11 +156,11 @@
 </ul>
 <pre class="literal-block">
 <em>scale</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = the variable value is the new setting
-    <em>yes</em> = the variable value multiplies the original setting
-  <em>reset</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = values will remain altered at the end of a run
-    <em>yes</em> = reset altered values to their original values at the end of a run
+  <em>no</em> = the variable value is the new setting
+  <em>yes</em> = the variable value multiplies the original setting
+<em>reset</em> value = <em>no</em> or <em>yes</em>
+  <em>no</em> = values will remain altered at the end of a run
+  <em>yes</em> = reset altered values to their original values at the end of a run
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_adapt_fep.html b/doc/fix_adapt_fep.html
index 4e340b37f3..70a99ca6ad 100644
--- a/doc/fix_adapt_fep.html
+++ b/doc/fix_adapt_fep.html
@@ -140,16 +140,16 @@
 </ul>
 <pre class="literal-block">
 <em>pair</em> args = pstyle pparam I J v_name
-    pstyle = pair style name, e.g. lj/cut
-    pparam = parameter to adapt over time
-    I,J = type pair(s) to set parameter for
-    v_name = variable with name that calculates value of pparam
-  <em>kspace</em> arg = v_name
-    v_name = variable with name that calculates scale factor on K-space terms
-  <em>atom</em> args = aparam v_name
-    aparam = parameter to adapt over time
-    I = type(s) to set parameter for
-    v_name = variable with name that calculates value of aparam
+  pstyle = pair style name, e.g. lj/cut
+  pparam = parameter to adapt over time
+  I,J = type pair(s) to set parameter for
+  v_name = variable with name that calculates value of pparam
+<em>kspace</em> arg = v_name
+  v_name = variable with name that calculates scale factor on K-space terms
+<em>atom</em> args = aparam v_name
+  aparam = parameter to adapt over time
+  I = type(s) to set parameter for
+  v_name = variable with name that calculates value of aparam
 </pre>
 <ul class="simple">
 <li>zero or more keyword/value pairs may be appended</li>
@@ -157,15 +157,15 @@
 </ul>
 <pre class="literal-block">
 <em>scale</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = the variable value is the new setting
-    <em>yes</em> = the variable value multiplies the original setting
-  <em>reset</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = values will remain altered at the end of a run
-    <em>yes</em> = reset altered values to their original values at the end
-    of a run
-  <em>after</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = parameters are adapted at timestep N
-    <em>yes</em> = parameters are adapted one timestep after N
+  <em>no</em> = the variable value is the new setting
+  <em>yes</em> = the variable value multiplies the original setting
+<em>reset</em> value = <em>no</em> or <em>yes</em>
+  <em>no</em> = values will remain altered at the end of a run
+  <em>yes</em> = reset altered values to their original values at the end
+  of a run
+<em>after</em> value = <em>no</em> or <em>yes</em>
+  <em>no</em> = parameters are adapted at timestep N
+  <em>yes</em> = parameters are adapted one timestep after N
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_addforce.html b/doc/fix_addforce.html
index 752e019665..203531229b 100644
--- a/doc/fix_addforce.html
+++ b/doc/fix_addforce.html
@@ -148,11 +148,11 @@
 </ul>
 <pre class="literal-block">
 <em>every</em> value = Nevery
-    Nevery = add force every this many timesteps
-  <em>region</em> value = region-ID
-    region-ID = ID of region atoms must be in to have added force
-  <em>energy</em> value = v_name
-    v_name = variable with name that calculates the potential energy of each atom in the added force field
+  Nevery = add force every this many timesteps
+<em>region</em> value = region-ID
+  region-ID = ID of region atoms must be in to have added force
+<em>energy</em> value = v_name
+  v_name = variable with name that calculates the potential energy of each atom in the added force field
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_append_atoms.html b/doc/fix_append_atoms.html
index 009f8b510d..375d6dc713 100644
--- a/doc/fix_append_atoms.html
+++ b/doc/fix_append_atoms.html
@@ -140,23 +140,23 @@
 </ul>
 <pre class="literal-block">
 <em>basis</em> values = M itype
-    M = which basis atom
-    itype = atom type (1-N) to assign to this basis atom
-  <em>size</em> args = Lz
-    Lz = z size of lattice region appended in a single event(distance units)
-  <em>freq</em> args = freq
-    freq = the number of timesteps between append events
-  <em>temp</em> args = target damp seed extent
-    target = target temperature for the region between zhi-extent and zhi (temperature units)
-    damp = damping parameter (time units)
-    seed = random number seed for langevin kicks
-    extent = extent of thermostated region (distance units)
-  <em>random</em> args = xmax ymax zmax seed
-    <em>xmax</em>, <em>ymax</em>, <em>zmax</em> = maximum displacement in particular direction (distance units)
-    <em>seed</em> = random number seed for random displacement
-  <em>units</em> value = <em>lattice</em> or <em>box</em>
-    <em>lattice</em> = the wall position is defined in lattice units
-    <em>box</em> = the wall position is defined in simulation box units
+  M = which basis atom
+  itype = atom type (1-N) to assign to this basis atom
+<em>size</em> args = Lz
+  Lz = z size of lattice region appended in a single event(distance units)
+<em>freq</em> args = freq
+  freq = the number of timesteps between append events
+<em>temp</em> args = target damp seed extent
+  target = target temperature for the region between zhi-extent and zhi (temperature units)
+  damp = damping parameter (time units)
+  seed = random number seed for langevin kicks
+  extent = extent of thermostated region (distance units)
+<em>random</em> args = xmax ymax zmax seed
+  <em>xmax</em>, <em>ymax</em>, <em>zmax</em> = maximum displacement in particular direction (distance units)
+  <em>seed</em> = random number seed for random displacement
+<em>units</em> value = <em>lattice</em> or <em>box</em>
+  <em>lattice</em> = the wall position is defined in lattice units
+  <em>box</em> = the wall position is defined in simulation box units
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_atc.html b/doc/fix_atc.html
index fc3a49435f..eb014ea602 100644
--- a/doc/fix_atc.html
+++ b/doc/fix_atc.html
@@ -138,9 +138,9 @@
 </ul>
 <pre class="literal-block">
 <em>thermal</em> = thermal coupling with fields: temperature
- <em>two_temperature</em> = electron-phonon coupling with field: temperature and electron_temperature
- <em>hardy</em> = on-the-fly post-processing using kernel localization functions (see &quot;related&quot; section for possible fields)
- <em>field</em> = on-the-fly post-processing using mesh-based localization functions (see &quot;related&quot; section for possible fields)
+<em>two_temperature</em> = electron-phonon coupling with field: temperature and electron_temperature
+<em>hardy</em> = on-the-fly post-processing using kernel localization functions (see &quot;related&quot; section for possible fields)
+<em>field</em> = on-the-fly post-processing using mesh-based localization functions (see &quot;related&quot; section for possible fields)
 </pre>
 <ul class="simple">
 <li>parameter_file = name of the file with material parameters. Note: Neither hardy nor field requires a parameter file</li>
@@ -164,28 +164,28 @@ fix AtC internal atc field
 </pre></div>
 </div>
 <div class="highlight-python"><div class="highlight"><pre># initial fix to designate coupling type and group to apply it to
- # tag group physics material_file
- fix AtC internal atc thermal Ar_thermal.mat
+# tag group physics material_file
+fix AtC internal atc thermal Ar_thermal.mat
 </pre></div>
 </div>
 <div class="highlight-python"><div class="highlight"><pre># create a uniform 12 x 2 x 2 mesh that covers region contain the group
- # nx ny nz region periodicity
- fix_modify AtC mesh create 12 2 2 mdRegion f p p
+# nx ny nz region periodicity
+fix_modify AtC mesh create 12 2 2 mdRegion f p p
 </pre></div>
 </div>
 <div class="highlight-python"><div class="highlight"><pre># specify the control method for the type of coupling
- # physics control_type
- fix_modify AtC thermal control flux
+# physics control_type
+fix_modify AtC thermal control flux
 </pre></div>
 </div>
 <div class="highlight-python"><div class="highlight"><pre># specify the initial values for the empirical field &quot;temperature&quot;
- # field node_group value
- fix_modify AtC initial temperature all 30
+# field node_group value
+fix_modify AtC initial temperature all 30
 </pre></div>
 </div>
 <div class="highlight-python"><div class="highlight"><pre># create an output stream for nodal fields
- # filename output_frequency
- fix_modify AtC output atc_fe_output 100
+# filename output_frequency
+fix_modify AtC output atc_fe_output 100
 </pre></div>
 </div>
 <div class="highlight-python"><div class="highlight"><pre>run 1000
@@ -196,32 +196,32 @@ fix AtC internal atc field
 </pre></div>
 </div>
 <div class="highlight-python"><div class="highlight"><pre># initial fix to designate post-processing and the group to apply it to
- # no material file is allowed nor required
- fix AtC internal atc hardy
+# no material file is allowed nor required
+fix AtC internal atc hardy
 </pre></div>
 </div>
 <div class="highlight-python"><div class="highlight"><pre># for hardy fix, specific kernel function (function type and range) to # be used as a localization function
- fix AtC kernel quartic_sphere 10.0
+fix AtC kernel quartic_sphere 10.0
 </pre></div>
 </div>
 <div class="highlight-python"><div class="highlight"><pre># create a uniform 1 x 1 x 1 mesh that covers region contain the group
- # with periodicity this effectively creats a system average
- fix_modify AtC mesh create 1 1 1 box p p p
+# with periodicity this effectively creats a system average
+fix_modify AtC mesh create 1 1 1 box p p p
 </pre></div>
 </div>
 <div class="highlight-python"><div class="highlight"><pre># change from default lagrangian map to eulerian
- # refreshed every 100 steps
- fix_modify AtC atom_element_map eulerian 100
+# refreshed every 100 steps
+fix_modify AtC atom_element_map eulerian 100
 </pre></div>
 </div>
 <div class="highlight-python"><div class="highlight"><pre># start with no field defined
- # add mass density, potential energy density, stress and temperature
- fix_modify AtC fields add density energy stress temperature
+# add mass density, potential energy density, stress and temperature
+fix_modify AtC fields add density energy stress temperature
 </pre></div>
 </div>
 <div class="highlight-python"><div class="highlight"><pre># create an output stream for nodal fields
- # filename output_frequency
- fix_modify AtC output nvtFE 100 text
+# filename output_frequency
+fix_modify AtC output nvtFE 100 text
 </pre></div>
 </div>
 <div class="highlight-python"><div class="highlight"><pre>run 1000
diff --git a/doc/fix_atom_swap.html b/doc/fix_atom_swap.html
index db6450a67d..b24f358e5a 100644
--- a/doc/fix_atom_swap.html
+++ b/doc/fix_atom_swap.html
@@ -143,15 +143,15 @@
 </ul>
 <pre class="literal-block">
 <em>types</em> values = two or more atom types
-  <em>delta_mu</em> values = number_of_types-1 relative chemical potentials (energy units)
-  <em>ke</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = no conservation of kinetic energy after atom swaps
-    <em>yes</em> = kinetic energy is conserved after atom swaps
-  <em>semi-grand</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = particle type counts and fractions conserved
-    <em>yes</em> = semi-grand canonical ensemble, particle fractions not conserved
-  <em>region</em> value = region-ID
-    region-ID = ID of region to use as an exchange/move volume
+<em>delta_mu</em> values = number_of_types-1 relative chemical potentials (energy units)
+<em>ke</em> value = <em>no</em> or <em>yes</em>
+  <em>no</em> = no conservation of kinetic energy after atom swaps
+  <em>yes</em> = kinetic energy is conserved after atom swaps
+<em>semi-grand</em> value = <em>no</em> or <em>yes</em>
+  <em>no</em> = particle type counts and fractions conserved
+  <em>yes</em> = semi-grand canonical ensemble, particle fractions not conserved
+<em>region</em> value = region-ID
+  region-ID = ID of region to use as an exchange/move volume
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_ave_atom.html b/doc/fix_ave_atom.html
index 5efc53bd23..925beefe1c 100644
--- a/doc/fix_ave_atom.html
+++ b/doc/fix_ave_atom.html
@@ -141,11 +141,11 @@ one or more input values can be listed</li>
 <li>value = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[i], f_ID, f_ID[i], v_name</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>x,y,z,vx,vy,vz,fx,fy,fz = atom attribute (position, velocity, force component)
-  c_ID = per-atom vector calculated by a compute with ID
-  c_ID[I] = Ith column of per-atom array calculated by a compute with ID
-  f_ID = per-atom vector calculated by a fix with ID
-  f_ID[I] = Ith column of per-atom array calculated by a fix with ID
-  v_name = per-atom vector calculated by an atom-style variable with name
+c_ID = per-atom vector calculated by a compute with ID
+c_ID[I] = Ith column of per-atom array calculated by a compute with ID
+f_ID = per-atom vector calculated by a fix with ID
+f_ID[I] = Ith column of per-atom array calculated by a fix with ID
+v_name = per-atom vector calculated by an atom-style variable with name
 </pre></div>
 </div>
 </div>
diff --git a/doc/fix_ave_chunk.html b/doc/fix_ave_chunk.html
index 8cce0fdba3..bd87b28572 100644
--- a/doc/fix_ave_chunk.html
+++ b/doc/fix_ave_chunk.html
@@ -142,13 +142,13 @@
 <li>value = vx, vy, vz, fx, fy, fz, density/mass, density/number, temp, c_ID, c_ID[I], f_ID, f_ID[I], v_name</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>vx,vy,vz,fx,fy,fz = atom attribute (velocity, force component)
-  density/number, density/mass = number or mass density
-  temp = temperature
-  c_ID = per-atom vector calculated by a compute with ID
-  c_ID[I] = Ith column of per-atom array calculated by a compute with ID
-  f_ID = per-atom vector calculated by a fix with ID
-  f_ID[I] = Ith column of per-atom array calculated by a fix with ID
-  v_name = per-atom vector calculated by an atom-style variable with name
+density/number, density/mass = number or mass density
+temp = temperature
+c_ID = per-atom vector calculated by a compute with ID
+c_ID[I] = Ith column of per-atom array calculated by a compute with ID
+f_ID = per-atom vector calculated by a fix with ID
+f_ID[I] = Ith column of per-atom array calculated by a fix with ID
+v_name = per-atom vector calculated by an atom-style variable with name
 </pre></div>
 </div>
 <ul class="simple">
@@ -157,28 +157,28 @@
 </ul>
 <pre class="literal-block">
 <em>norm</em> arg = <em>all</em> or <em>sample</em> or <em>none</em> = how output on <em>Nfreq</em> steps is normalized
-    all = output is sum of atoms across all <em>Nrepeat</em> samples, divided by atom count
-    sample = output is sum of <em>Nrepeat</em> sample averages, divided by <em>Nrepeat</em>
-    none = output is sum of <em>Nrepeat</em> sums, divided by <em>Nrepeat</em>
-  <em>ave</em> args = <em>one</em> or <em>running</em> or <em>window M</em>
-    one = output new average value every Nfreq steps
-    running = output cumulative average of all previous Nfreq steps
-    window M = output average of M most recent Nfreq steps
-  <em>bias</em> arg = bias-ID
-    bias-ID = ID of a temperature compute that removes a velocity bias for temperature calculation
-  <em>adof</em> value = dof_per_atom
-    dof_per_atom = define this many degrees-of-freedom per atom for temperature calculation
-  <em>cdof</em> value = dof_per_chunk
-    dof_per_chunk = define this many degrees-of-freedom per chunk for temperature calculation
-  <em>file</em> arg = filename
-    filename = file to write results to
-  <em>overwrite</em> arg = none = overwrite output file with only latest output
-  <em>title1</em> arg = string
-    string = text to print as 1st line of output file
-  <em>title2</em> arg = string
-    string = text to print as 2nd line of output file
-  <em>title3</em> arg = string
-    string = text to print as 3rd line of output file
+  all = output is sum of atoms across all <em>Nrepeat</em> samples, divided by atom count
+  sample = output is sum of <em>Nrepeat</em> sample averages, divided by <em>Nrepeat</em>
+  none = output is sum of <em>Nrepeat</em> sums, divided by <em>Nrepeat</em>
+<em>ave</em> args = <em>one</em> or <em>running</em> or <em>window M</em>
+  one = output new average value every Nfreq steps
+  running = output cumulative average of all previous Nfreq steps
+  window M = output average of M most recent Nfreq steps
+<em>bias</em> arg = bias-ID
+  bias-ID = ID of a temperature compute that removes a velocity bias for temperature calculation
+<em>adof</em> value = dof_per_atom
+  dof_per_atom = define this many degrees-of-freedom per atom for temperature calculation
+<em>cdof</em> value = dof_per_chunk
+  dof_per_chunk = define this many degrees-of-freedom per chunk for temperature calculation
+<em>file</em> arg = filename
+  filename = file to write results to
+<em>overwrite</em> arg = none = overwrite output file with only latest output
+<em>title1</em> arg = string
+  string = text to print as 1st line of output file
+<em>title2</em> arg = string
+  string = text to print as 2nd line of output file
+<em>title3</em> arg = string
+  string = text to print as 3rd line of output file
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_ave_correlate.html b/doc/fix_ave_correlate.html
index f5bd22a971..d9a2b12340 100644
--- a/doc/fix_ave_correlate.html
+++ b/doc/fix_ave_correlate.html
@@ -141,10 +141,10 @@
 <li>value = c_ID, c_ID[N], f_ID, f_ID[N], v_name</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>c_ID = global scalar calculated by a compute with ID
-  c_ID[I] = Ith component of global vector calculated by a compute with ID
-  f_ID = global scalar calculated by a fix with ID
-  f_ID[I] = Ith component of global vector calculated by a fix with ID
-  v_name = global value calculated by an equal-style variable with name
+c_ID[I] = Ith component of global vector calculated by a compute with ID
+f_ID = global scalar calculated by a fix with ID
+f_ID[I] = Ith component of global vector calculated by a fix with ID
+v_name = global value calculated by an equal-style variable with name
 </pre></div>
 </div>
 <ul class="simple">
@@ -153,28 +153,28 @@
 </ul>
 <pre class="literal-block">
 <em>type</em> arg = <em>auto</em> or <em>upper</em> or <em>lower</em> or <em>auto/upper</em> or <em>auto/lower</em> or <em>full</em>
-    auto = correlate each value with itself
-    upper = correlate each value with each succeeding value
-    lower = correlate each value with each preceding value
-    auto/upper = auto + upper
-    auto/lower = auto + lower
-    full = correlate each value with every other value, including itself = auto + upper + lower
-  <em>ave</em> args = <em>one</em> or <em>running</em>
-    one = zero the correlation accumulation every Nfreq steps
-    running = accumulate correlations continuously
-  <em>start</em> args = Nstart
-    Nstart = start accumulating correlations on this timestep
-  <em>prefactor</em> args = value
-    value = prefactor to scale all the correlation data by
-  <em>file</em> arg = filename
-    filename = name of file to output correlation data to
-  <em>overwrite</em> arg = none = overwrite output file with only latest output
-  <em>title1</em> arg = string
-    string = text to print as 1st line of output file
-  <em>title2</em> arg = string
-    string = text to print as 2nd line of output file
-  <em>title3</em> arg = string
-    string = text to print as 3rd line of output file
+  auto = correlate each value with itself
+  upper = correlate each value with each succeeding value
+  lower = correlate each value with each preceding value
+  auto/upper = auto + upper
+  auto/lower = auto + lower
+  full = correlate each value with every other value, including itself = auto + upper + lower
+<em>ave</em> args = <em>one</em> or <em>running</em>
+  one = zero the correlation accumulation every Nfreq steps
+  running = accumulate correlations continuously
+<em>start</em> args = Nstart
+  Nstart = start accumulating correlations on this timestep
+<em>prefactor</em> args = value
+  value = prefactor to scale all the correlation data by
+<em>file</em> arg = filename
+  filename = name of file to output correlation data to
+<em>overwrite</em> arg = none = overwrite output file with only latest output
+<em>title1</em> arg = string
+  string = text to print as 1st line of output file
+<em>title2</em> arg = string
+  string = text to print as 2nd line of output file
+<em>title3</em> arg = string
+  string = text to print as 3rd line of output file
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_ave_histo.html b/doc/fix_ave_histo.html
index 2d627f86fa..b3c9265854 100644
--- a/doc/fix_ave_histo.html
+++ b/doc/fix_ave_histo.html
@@ -146,11 +146,11 @@
 <li>value = x, y, z, vx, vy, vz, fx, fy, fz, c_ID, c_ID[N], f_ID, f_ID[N], v_name</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>x,y,z,vx,vy,vz,fx,fy,fz = atom attribute (position, velocity, force component)
-  c_ID = scalar or vector calculated by a compute with ID
-  c_ID[I] = Ith component of vector or Ith column of array calculated by a compute with ID
-  f_ID = scalar or vector calculated by a fix with ID
-  f_ID[I] = Ith component of vector or Ith column of array calculated by a fix with ID
-  v_name = value(s) calculated by an equal-style or atom-style variable with name
+c_ID = scalar or vector calculated by a compute with ID
+c_ID[I] = Ith component of vector or Ith column of array calculated by a compute with ID
+f_ID = scalar or vector calculated by a fix with ID
+f_ID[I] = Ith component of vector or Ith column of array calculated by a fix with ID
+v_name = value(s) calculated by an equal-style or atom-style variable with name
 </pre></div>
 </div>
 <ul class="simple">
@@ -159,27 +159,27 @@
 </ul>
 <pre class="literal-block">
 <em>mode</em> arg = <em>scalar</em> or <em>vector</em>
-    scalar = all input values are scalars
-    vector = all input values are vectors
-  <em>file</em> arg = filename
-    filename = name of file to output histogram(s) to
-  <em>ave</em> args = <em>one</em> or <em>running</em> or <em>window</em>
-    one = output a new average value every Nfreq steps
-    running = output cumulative average of all previous Nfreq steps
-    window M = output average of M most recent Nfreq steps
-  <em>start</em> args = Nstart
-    Nstart = start averaging on this timestep
-  <em>beyond</em> arg = <em>ignore</em> or <em>end</em> or <em>extra</em>
-    ignore = ignore values outside histogram lo/hi bounds
-    end = count values outside histogram lo/hi bounds in end bins
-    extra = create 2 extra bins for value outside histogram lo/hi bounds
-  <em>overwrite</em> arg = none = overwrite output file with only latest output
-  <em>title1</em> arg = string
-    string = text to print as 1st line of output file
-  <em>title2</em> arg = string
-    string = text to print as 2nd line of output file
-  <em>title3</em> arg = string
-    string = text to print as 3rd line of output file, only for vector mode
+  scalar = all input values are scalars
+  vector = all input values are vectors
+<em>file</em> arg = filename
+  filename = name of file to output histogram(s) to
+<em>ave</em> args = <em>one</em> or <em>running</em> or <em>window</em>
+  one = output a new average value every Nfreq steps
+  running = output cumulative average of all previous Nfreq steps
+  window M = output average of M most recent Nfreq steps
+<em>start</em> args = Nstart
+  Nstart = start averaging on this timestep
+<em>beyond</em> arg = <em>ignore</em> or <em>end</em> or <em>extra</em>
+  ignore = ignore values outside histogram lo/hi bounds
+  end = count values outside histogram lo/hi bounds in end bins
+  extra = create 2 extra bins for value outside histogram lo/hi bounds
+<em>overwrite</em> arg = none = overwrite output file with only latest output
+<em>title1</em> arg = string
+  string = text to print as 1st line of output file
+<em>title2</em> arg = string
+  string = text to print as 2nd line of output file
+<em>title3</em> arg = string
+  string = text to print as 3rd line of output file, only for vector mode
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_ave_spatial.html b/doc/fix_ave_spatial.html
index 4070005cfd..c52583da6d 100644
--- a/doc/fix_ave_spatial.html
+++ b/doc/fix_ave_spatial.html
@@ -141,20 +141,20 @@
 </ul>
 <pre class="literal-block">
 dim = <em>x</em> or <em>y</em> or <em>z</em>
-  origin = <em>lower</em> or <em>center</em> or <em>upper</em> or coordinate value (distance units)
-  delta = thickness of spatial bins in dim (distance units)
+origin = <em>lower</em> or <em>center</em> or <em>upper</em> or coordinate value (distance units)
+delta = thickness of spatial bins in dim (distance units)
 </pre>
 <ul class="simple">
 <li>one or more input values can be listed</li>
 <li>value = vx, vy, vz, fx, fy, fz, density/mass, density/number, c_ID, c_ID[I], f_ID, f_ID[I], v_name</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>vx,vy,vz,fx,fy,fz = atom attribute (velocity, force component)
-  density/number, density/mass = number or mass density
-  c_ID = per-atom vector calculated by a compute with ID
-  c_ID[I] = Ith column of per-atom array calculated by a compute with ID
-  f_ID = per-atom vector calculated by a fix with ID
-  f_ID[I] = Ith column of per-atom array calculated by a fix with ID
-  v_name = per-atom vector calculated by an atom-style variable with name
+density/number, density/mass = number or mass density
+c_ID = per-atom vector calculated by a compute with ID
+c_ID[I] = Ith column of per-atom array calculated by a compute with ID
+f_ID = per-atom vector calculated by a fix with ID
+f_ID[I] = Ith column of per-atom array calculated by a fix with ID
+v_name = per-atom vector calculated by an atom-style variable with name
 </pre></div>
 </div>
 <ul class="simple">
@@ -163,30 +163,30 @@ dim = <em>x</em> or <em>y</em> or <em>z</em>
 </ul>
 <pre class="literal-block">
 <em>region</em> arg = region-ID
-  <em>bound</em> args = x/y/z lo hi
-    x/y/z = <em>x</em> or <em>y</em> or <em>z</em> to bound bins in this dimension
-    lo = <em>lower</em> or coordinate value (distance units)
-    hi = <em>upper</em> or coordinate value (distance units)
-  <em>discard</em> arg = <em>mixed</em> or <em>no</em> or <em>yes</em>
-    mixed = discard atoms outside bins only if bin bounds are explicitly set
-    no = always keep out-of-bounds atoms
-    yes = always discard out-of-bounds atoms
-  <em>norm</em> arg = <em>all</em> or <em>sample</em>
-    region-ID = ID of region atoms must be in to contribute to spatial averaging
-  <em>ave</em> args = <em>one</em> or <em>running</em> or <em>window M</em>
-    one = output new average value every Nfreq steps
-    running = output cumulative average of all previous Nfreq steps
-    window M = output average of M most recent Nfreq steps
-  <em>units</em> arg = <em>box</em> or <em>lattice</em> or <em>reduced</em>
-  <em>file</em> arg = filename
-    filename = file to write results to
-  <em>overwrite</em> arg = none = overwrite output file with only latest output
-  <em>title1</em> arg = string
-    string = text to print as 1st line of output file
-  <em>title2</em> arg = string
-    string = text to print as 2nd line of output file
-  <em>title3</em> arg = string
-    string = text to print as 3rd line of output file
+<em>bound</em> args = x/y/z lo hi
+  x/y/z = <em>x</em> or <em>y</em> or <em>z</em> to bound bins in this dimension
+  lo = <em>lower</em> or coordinate value (distance units)
+  hi = <em>upper</em> or coordinate value (distance units)
+<em>discard</em> arg = <em>mixed</em> or <em>no</em> or <em>yes</em>
+  mixed = discard atoms outside bins only if bin bounds are explicitly set
+  no = always keep out-of-bounds atoms
+  yes = always discard out-of-bounds atoms
+<em>norm</em> arg = <em>all</em> or <em>sample</em>
+  region-ID = ID of region atoms must be in to contribute to spatial averaging
+<em>ave</em> args = <em>one</em> or <em>running</em> or <em>window M</em>
+  one = output new average value every Nfreq steps
+  running = output cumulative average of all previous Nfreq steps
+  window M = output average of M most recent Nfreq steps
+<em>units</em> arg = <em>box</em> or <em>lattice</em> or <em>reduced</em>
+<em>file</em> arg = filename
+  filename = file to write results to
+<em>overwrite</em> arg = none = overwrite output file with only latest output
+<em>title1</em> arg = string
+  string = text to print as 1st line of output file
+<em>title2</em> arg = string
+  string = text to print as 2nd line of output file
+<em>title3</em> arg = string
+  string = text to print as 3rd line of output file
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_ave_spatial_sphere.html b/doc/fix_ave_spatial_sphere.html
index bd31e9769f..9658925c96 100644
--- a/doc/fix_ave_spatial_sphere.html
+++ b/doc/fix_ave_spatial_sphere.html
@@ -145,12 +145,12 @@
 <li>value = vx, vy, vz, fx, fy, fz, density/mass, density/number, c_ID, c_ID[I], f_ID, f_ID[I], v_name</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>vx,vy,vz,fx,fy,fz = atom attribute (velocity, force component)
-  density/number, density/mass = number or mass density
-  c_ID = per-atom vector calculated by a compute with ID
-  c_ID[I] = Ith column of per-atom array calculated by a compute with ID
-  f_ID = per-atom vector calculated by a fix with ID
-  f_ID[I] = Ith column of per-atom array calculated by a fix with ID
-  v_name = per-atom vector calculated by an atom-style variable with name
+density/number, density/mass = number or mass density
+c_ID = per-atom vector calculated by a compute with ID
+c_ID[I] = Ith column of per-atom array calculated by a compute with ID
+f_ID = per-atom vector calculated by a fix with ID
+f_ID[I] = Ith column of per-atom array calculated by a fix with ID
+v_name = per-atom vector calculated by an atom-style variable with name
 </pre></div>
 </div>
 <ul class="simple">
@@ -159,22 +159,22 @@
 </ul>
 <pre class="literal-block">
 <em>region</em> arg = region-ID
-    region-ID = ID of region atoms must be in to contribute to spatial averaging
-  <em>norm</em> arg = <em>all</em> or <em>sample</em>
-  <em>units</em> arg = <em>box</em> or <em>lattice</em> or <em>reduced</em>
-  <em>ave</em> args = <em>one</em> or <em>running</em> or <em>window M</em>
-    one = output new average value every Nfreq steps
-    running = output cumulative average of all previous Nfreq steps
-    window M = output average of M most recent Nfreq steps
-  <em>file</em> arg = filename
-    filename = file to write results to
-  <em>overwrite</em> arg = none = overwrite output file with only latest output
-  <em>title1</em> arg = string
-    string = text to print as 1st line of output file
-  <em>title2</em> arg = string
-    string = text to print as 2nd line of output file
-  <em>title3</em> arg = string
-    string = text to print as 3rd line of output file
+  region-ID = ID of region atoms must be in to contribute to spatial averaging
+<em>norm</em> arg = <em>all</em> or <em>sample</em>
+<em>units</em> arg = <em>box</em> or <em>lattice</em> or <em>reduced</em>
+<em>ave</em> args = <em>one</em> or <em>running</em> or <em>window M</em>
+  one = output new average value every Nfreq steps
+  running = output cumulative average of all previous Nfreq steps
+  window M = output average of M most recent Nfreq steps
+<em>file</em> arg = filename
+  filename = file to write results to
+<em>overwrite</em> arg = none = overwrite output file with only latest output
+<em>title1</em> arg = string
+  string = text to print as 1st line of output file
+<em>title2</em> arg = string
+  string = text to print as 2nd line of output file
+<em>title3</em> arg = string
+  string = text to print as 3rd line of output file
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_ave_time.html b/doc/fix_ave_time.html
index 55cb2b333b..8beb62f4da 100644
--- a/doc/fix_ave_time.html
+++ b/doc/fix_ave_time.html
@@ -141,10 +141,10 @@
 <li>value = c_ID, c_ID[N], f_ID, f_ID[N], v_name</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>c_ID = global scalar, vector, or array calculated by a compute with ID
-  c_ID[I] = Ith component of global vector or Ith column of global array calculated by a compute with ID
-  f_ID = global scalar, vector, or array calculated by a fix with ID
-  f_ID[I] = Ith component of global vector or Ith column of global array calculated by a fix with ID
-  v_name = global value calculated by an equal-style variable with name
+c_ID[I] = Ith component of global vector or Ith column of global array calculated by a compute with ID
+f_ID = global scalar, vector, or array calculated by a fix with ID
+f_ID[I] = Ith component of global vector or Ith column of global array calculated by a fix with ID
+v_name = global value calculated by an equal-style variable with name
 </pre></div>
 </div>
 <ul class="simple">
@@ -153,25 +153,25 @@
 </ul>
 <pre class="literal-block">
 <em>mode</em> arg = <em>scalar</em> or <em>vector</em>
-    scalar = all input values are global scalars
-    vector = all input values are global vectors or global arrays
-  <em>ave</em> args = <em>one</em> or <em>running</em> or <em>window M</em>
-    one = output a new average value every Nfreq steps
-    running = output cummulative average of all previous Nfreq steps
-    window M = output average of M most recent Nfreq steps
-  <em>start</em> args = Nstart
-    Nstart = start averaging on this timestep
-  <em>off</em> arg = M = do not average this value
-    M = value # from 1 to Nvalues
-  <em>file</em> arg = filename
-    filename = name of file to output time averages to
-  <em>overwrite</em> arg = none = overwrite output file with only latest output
-  <em>title1</em> arg = string
-    string = text to print as 1st line of output file
-  <em>title2</em> arg = string
-    string = text to print as 2nd line of output file
-  <em>title3</em> arg = string
-    string = text to print as 3rd line of output file, only for vector mode
+  scalar = all input values are global scalars
+  vector = all input values are global vectors or global arrays
+<em>ave</em> args = <em>one</em> or <em>running</em> or <em>window M</em>
+  one = output a new average value every Nfreq steps
+  running = output cummulative average of all previous Nfreq steps
+  window M = output average of M most recent Nfreq steps
+<em>start</em> args = Nstart
+  Nstart = start averaging on this timestep
+<em>off</em> arg = M = do not average this value
+  M = value # from 1 to Nvalues
+<em>file</em> arg = filename
+  filename = name of file to output time averages to
+<em>overwrite</em> arg = none = overwrite output file with only latest output
+<em>title1</em> arg = string
+  string = text to print as 1st line of output file
+<em>title2</em> arg = string
+  string = text to print as 2nd line of output file
+<em>title3</em> arg = string
+  string = text to print as 3rd line of output file, only for vector mode
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_aveforce.html b/doc/fix_aveforce.html
index e053caefd0..f50b72d9a1 100644
--- a/doc/fix_aveforce.html
+++ b/doc/fix_aveforce.html
@@ -148,7 +148,7 @@
 </ul>
 <pre class="literal-block">
 <em>region</em> value = region-ID
-    region-ID = ID of region atoms must be in to have added force
+  region-ID = ID of region atoms must be in to have added force
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_balance.html b/doc/fix_balance.html
index 92b84a5720..5f316e608a 100644
--- a/doc/fix_balance.html
+++ b/doc/fix_balance.html
@@ -139,10 +139,10 @@
 <li>style = <em>shift</em> or <em>rcb</em></li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>shift args = dimstr Niter stopthresh
-    dimstr = sequence of letters containing &quot;x&quot; or &quot;y&quot; or &quot;z&quot;, each not more than once
-    Niter = # of times to iterate within each dimension of dimstr sequence
-    stopthresh = stop balancing when this imbalance threshhold is reached
-  rcb args = none
+  dimstr = sequence of letters containing &quot;x&quot; or &quot;y&quot; or &quot;z&quot;, each not more than once
+  Niter = # of times to iterate within each dimension of dimstr sequence
+  stopthresh = stop balancing when this imbalance threshhold is reached
+rcb args = none
 </pre></div>
 </div>
 <ul class="simple">
@@ -151,7 +151,7 @@
 </ul>
 <pre class="literal-block">
 <em>out</em> value = filename
-    filename = write each processor's sub-domain to a file, at each re-balancing
+  filename = write each processor's sub-domain to a file, at each re-balancing
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_bond_break.html b/doc/fix_bond_break.html
index fab486b284..988537d1a4 100644
--- a/doc/fix_bond_break.html
+++ b/doc/fix_bond_break.html
@@ -142,8 +142,8 @@
 </ul>
 <pre class="literal-block">
 <em>prob</em> values = fraction seed
-    fraction = break a bond with this probability if otherwise eligible
-    seed = random number seed (positive integer)
+  fraction = break a bond with this probability if otherwise eligible
+  seed = random number seed (positive integer)
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_bond_create.html b/doc/fix_bond_create.html
index 07ff6811ee..74dbc9bc7c 100644
--- a/doc/fix_bond_create.html
+++ b/doc/fix_bond_create.html
@@ -143,20 +143,20 @@
 </ul>
 <pre class="literal-block">
 <em>iparam</em> values = maxbond, newtype
-    maxbond = max # of bonds of bondtype the itype atom can have
-    newtype = change the itype atom to this type when maxbonds exist
-  <em>jparam</em> values = maxbond, newtype
-    maxbond = max # of bonds of bondtype the jtype atom can have
-    newtype = change the jtype atom to this type when maxbonds exist
-  <em>prob</em> values = fraction seed
-    fraction = create a bond with this probability if otherwise eligible
-    seed = random number seed (positive integer)
-  <em>atype</em> value = angletype
-    angletype = type of created angles
-  <em>dtype</em> value = dihedraltype
-    dihedraltype = type of created dihedrals
-  <em>itype</em> value = impropertype
-    impropertype = type of created impropers
+  maxbond = max # of bonds of bondtype the itype atom can have
+  newtype = change the itype atom to this type when maxbonds exist
+<em>jparam</em> values = maxbond, newtype
+  maxbond = max # of bonds of bondtype the jtype atom can have
+  newtype = change the jtype atom to this type when maxbonds exist
+<em>prob</em> values = fraction seed
+  fraction = create a bond with this probability if otherwise eligible
+  seed = random number seed (positive integer)
+<em>atype</em> value = angletype
+  angletype = type of created angles
+<em>dtype</em> value = dihedraltype
+  dihedraltype = type of created dihedrals
+<em>itype</em> value = impropertype
+  impropertype = type of created impropers
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_colvars.html b/doc/fix_colvars.html
index b69823d441..66a350a050 100644
--- a/doc/fix_colvars.html
+++ b/doc/fix_colvars.html
@@ -139,11 +139,11 @@
 </ul>
 <pre class="literal-block">
 <em>input</em> arg = colvars.state file name or prefix or NULL (default: NULL)
-  <em>output</em> arg = output filename prefix (default: out)
-  <em>seed</em> arg = seed for random number generator (default: 1966)
-  <em>unwrap</em> arg = <em>yes</em> or <em>no</em>
-    use unwrapped coordinates in collective variables (default: yes)
-  <em>tstat</em> arg = fix id of a thermostat or NULL (default: NULL)
+<em>output</em> arg = output filename prefix (default: out)
+<em>seed</em> arg = seed for random number generator (default: 1966)
+<em>unwrap</em> arg = <em>yes</em> or <em>no</em>
+  use unwrapped coordinates in collective variables (default: yes)
+<em>tstat</em> arg = fix id of a thermostat or NULL (default: NULL)
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_deform.html b/doc/fix_deform.html
index b49b4b7aa4..7f7cf868b1 100644
--- a/doc/fix_deform.html
+++ b/doc/fix_deform.html
@@ -187,14 +187,14 @@ parameter = <em>x</em> or <em>y</em> or <em>z</em> or <em>xy</em> or <em>xz</em>
 </ul>
 <pre class="literal-block">
 <em>remap</em> value = <em>x</em> or <em>v</em> or <em>none</em>
-    x = remap coords of atoms in group into deforming box
-    v = remap velocities of all atoms when they cross periodic boundaries
-    none = no remapping of x or v
-  <em>flip</em> value = <em>yes</em> or <em>no</em>
-    allow or disallow box flips when it becomes highly skewed
-  <em>units</em> value = <em>lattice</em> or <em>box</em>
-    lattice = distances are defined in lattice units
-    box = distances are defined in simulation box units
+  x = remap coords of atoms in group into deforming box
+  v = remap velocities of all atoms when they cross periodic boundaries
+  none = no remapping of x or v
+<em>flip</em> value = <em>yes</em> or <em>no</em>
+  allow or disallow box flips when it becomes highly skewed
+<em>units</em> value = <em>lattice</em> or <em>box</em>
+  lattice = distances are defined in lattice units
+  box = distances are defined in simulation box units
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_deposit.html b/doc/fix_deposit.html
index e586ff546d..1f38c377ea 100644
--- a/doc/fix_deposit.html
+++ b/doc/fix_deposit.html
@@ -143,40 +143,40 @@
 </ul>
 <pre class="literal-block">
 <em>region</em> value = region-ID
-    region-ID = ID of region to use as insertion volume
-  <em>id</em> value = <em>max</em> or <em>next</em>
-    max = atom ID for new atom(s) is max ID of all current atoms plus one
-    next = atom ID for new atom(s) increments by one for every deposition
-  <em>global</em> values = lo hi
-    lo,hi = put new atom/molecule a distance lo-hi above all other atoms (distance units)
-  <em>local</em> values = lo hi delta
-    lo,hi = put new atom/molecule a distance lo-hi above any nearby atom beneath it (distance units)
-    delta = lateral distance within which a neighbor is considered &quot;nearby&quot; (distance units)
-  <em>near</em> value = R
-    R = only insert atom/molecule if further than R from existing particles (distance units)
-  <em>attempt</em> value = Q
-    Q = attempt a single insertion up to Q times
-  <em>rate</em> value = V
-    V = z velocity (y in 2d) at which insertion volume moves (velocity units)
-  <em>vx</em> values = vxlo vxhi
-    vxlo,vxhi = range of x velocities for inserted atom/molecule (velocity units)
-  <em>vy</em> values = vylo vyhi
-    vylo,vyhi = range of y velocities for inserted atom/molecule (velocity units)
-  <em>vz</em> values = vzlo vzhi
-    vzlo,vzhi = range of z velocities for inserted atom/molecule (velocity units)
-  <em>target</em> values = tx ty tz
-    tx,ty,tz = location of target point (distance units)
-  <em>mol</em> value = template-ID
-    template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><em>molecule</em></a> command
-  <em>molfrac</em> values = f1 f2 ... fN
-    f1 to fN = relative probability of creating each of N molecules in template-ID
-  <em>rigid</em> value = fix-ID
-    fix-ID = ID of <a class="reference internal" href="fix_rigid.html"><em>fix rigid/small</em></a> command
-  <em>shake</em> value = fix-ID
-    fix-ID = ID of <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command
-  <em>units</em> value = <em>lattice</em> or <em>box</em>
-    lattice = the geometry is defined in lattice units
-    box = the geometry is defined in simulation box units
+  region-ID = ID of region to use as insertion volume
+<em>id</em> value = <em>max</em> or <em>next</em>
+  max = atom ID for new atom(s) is max ID of all current atoms plus one
+  next = atom ID for new atom(s) increments by one for every deposition
+<em>global</em> values = lo hi
+  lo,hi = put new atom/molecule a distance lo-hi above all other atoms (distance units)
+<em>local</em> values = lo hi delta
+  lo,hi = put new atom/molecule a distance lo-hi above any nearby atom beneath it (distance units)
+  delta = lateral distance within which a neighbor is considered &quot;nearby&quot; (distance units)
+<em>near</em> value = R
+  R = only insert atom/molecule if further than R from existing particles (distance units)
+<em>attempt</em> value = Q
+  Q = attempt a single insertion up to Q times
+<em>rate</em> value = V
+  V = z velocity (y in 2d) at which insertion volume moves (velocity units)
+<em>vx</em> values = vxlo vxhi
+  vxlo,vxhi = range of x velocities for inserted atom/molecule (velocity units)
+<em>vy</em> values = vylo vyhi
+  vylo,vyhi = range of y velocities for inserted atom/molecule (velocity units)
+<em>vz</em> values = vzlo vzhi
+  vzlo,vzhi = range of z velocities for inserted atom/molecule (velocity units)
+<em>target</em> values = tx ty tz
+  tx,ty,tz = location of target point (distance units)
+<em>mol</em> value = template-ID
+  template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><em>molecule</em></a> command
+<em>molfrac</em> values = f1 f2 ... fN
+  f1 to fN = relative probability of creating each of N molecules in template-ID
+<em>rigid</em> value = fix-ID
+  fix-ID = ID of <a class="reference internal" href="fix_rigid.html"><em>fix rigid/small</em></a> command
+<em>shake</em> value = fix-ID
+  fix-ID = ID of <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command
+<em>units</em> value = <em>lattice</em> or <em>box</em>
+  lattice = the geometry is defined in lattice units
+  box = the geometry is defined in simulation box units
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_dt_reset.html b/doc/fix_dt_reset.html
index c9b8194dfa..84bc14b7d2 100644
--- a/doc/fix_dt_reset.html
+++ b/doc/fix_dt_reset.html
@@ -143,8 +143,8 @@
 </ul>
 <pre class="literal-block">
 <em>units</em> value = <em>lattice</em> or <em>box</em>
-    lattice = Xmax is defined in lattice units
-    box = Xmax is defined in simulation box units
+  lattice = Xmax is defined in lattice units
+  box = Xmax is defined in simulation box units
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_efield.html b/doc/fix_efield.html
index c89f9c011c..78fbc2ddb1 100644
--- a/doc/fix_efield.html
+++ b/doc/fix_efield.html
@@ -141,9 +141,9 @@
 </ul>
 <pre class="literal-block">
 <em>region</em> value = region-ID
-    region-ID = ID of region atoms must be in to have added force
-  <em>energy</em> value = v_name
-    v_name = variable with name that calculates the potential energy of each atom in the added E-field
+  region-ID = ID of region atoms must be in to have added force
+<em>energy</em> value = v_name
+  v_name = variable with name that calculates the potential energy of each atom in the added E-field
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_external.html b/doc/fix_external.html
index afdcf9d3ea..447edfacb6 100644
--- a/doc/fix_external.html
+++ b/doc/fix_external.html
@@ -138,10 +138,10 @@
 </ul>
 <pre class="literal-block">
 <em>pf/callback</em> args = Ncall Napply
-    Ncall = make callback every Ncall steps
-    Napply = apply callback forces every Napply steps
-  <em>pf/array</em> args = Napply
-    Napply = apply array forces every Napply steps
+  Ncall = make callback every Ncall steps
+  Napply = apply callback forces every Napply steps
+<em>pf/array</em> args = Napply
+  Napply = apply array forces every Napply steps
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_gravity.html b/doc/fix_gravity.html
index d9182988ae..bfd26b0dd5 100644
--- a/doc/fix_gravity.html
+++ b/doc/fix_gravity.html
@@ -146,15 +146,15 @@
 </ul>
 <pre class="literal-block">
 <em>chute</em> args = angle
-    angle = angle in +x away from -z or -y axis in 3d/2d (in degrees)
-    angle can be a variable (see below)
-  <em>spherical</em> args = phi theta
-    phi = azimuthal angle from +x axis (in degrees)
-    theta = angle from +z or +y axis in 3d/2d (in degrees)
-    phi or theta can be a variable (see below)
-  <em>vector</em> args = x y z
-    x y z = vector direction to apply the acceleration
-    x or y or z can be a variable (see below)
+  angle = angle in +x away from -z or -y axis in 3d/2d (in degrees)
+  angle can be a variable (see below)
+<em>spherical</em> args = phi theta
+  phi = azimuthal angle from +x axis (in degrees)
+  theta = angle from +z or +y axis in 3d/2d (in degrees)
+  phi or theta can be a variable (see below)
+<em>vector</em> args = x y z
+  x y z = vector direction to apply the acceleration
+  x or y or z can be a variable (see below)
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_heat.html b/doc/fix_heat.html
index 80536bf501..f33a3f45dc 100644
--- a/doc/fix_heat.html
+++ b/doc/fix_heat.html
@@ -142,7 +142,7 @@
 </ul>
 <pre class="literal-block">
 <em>region</em> value = region-ID
-    region-ID = ID of region atoms must be in to have added force
+  region-ID = ID of region atoms must be in to have added force
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_imd.html b/doc/fix_imd.html
index ae1654cdc4..02f93cb533 100644
--- a/doc/fix_imd.html
+++ b/doc/fix_imd.html
@@ -139,14 +139,14 @@
 </ul>
 <pre class="literal-block">
 <em>unwrap</em> arg = <em>on</em> or <em>off</em>
-    off = coordinates are wrapped back into the principal unit cell (default)
-    on = &quot;unwrapped&quot; coordinates using the image flags used
-  <em>fscale</em> arg = factor
-    factor = floating point number to scale IMD forces (default: 1.0)
-  <em>trate</em> arg = transmission rate of coordinate data sets (default: 1)
-  <em>nowait</em> arg = <em>on</em> or <em>off</em>
-    off = LAMMPS waits to be connected to an IMD client before continuing (default)
-    on = LAMMPS listens for an IMD client, but continues with the run
+  off = coordinates are wrapped back into the principal unit cell (default)
+  on = &quot;unwrapped&quot; coordinates using the image flags used
+<em>fscale</em> arg = factor
+  factor = floating point number to scale IMD forces (default: 1.0)
+<em>trate</em> arg = transmission rate of coordinate data sets (default: 1)
+<em>nowait</em> arg = <em>on</em> or <em>off</em>
+  off = LAMMPS waits to be connected to an IMD client before continuing (default)
+  on = LAMMPS listens for an IMD client, but continues with the run
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_indent.html b/doc/fix_indent.html
index 625ea18f16..3fdfac0f90 100644
--- a/doc/fix_indent.html
+++ b/doc/fix_indent.html
@@ -140,25 +140,25 @@
 </ul>
 <pre class="literal-block">
 <em>sphere</em> args = x y z R
-    x,y,z = initial position of center of indenter (distance units)
-    R = sphere radius of indenter (distance units)
-    any of x,y,z,R can be a variable (see below)
-  <em>cylinder</em> args = dim c1 c2 R
-    dim = <em>x</em> or <em>y</em> or <em>z</em> = axis of cylinder
-    c1,c2 = coords of cylinder axis in other 2 dimensions (distance units)
-    R = cylinder radius of indenter (distance units)
-    any of c1,c2,R can be a variable (see below)
-  <em>plane</em> args = dim pos side
-    dim = <em>x</em> or <em>y</em> or <em>z</em> = plane perpendicular to this dimension
-    pos = position of plane in dimension x, y, or z (distance units)
-    pos can be a variable (see below)
-    side = <em>lo</em> or <em>hi</em>
-  <em>side</em> value = <em>in</em> or <em>out</em>
-    <em>in</em> = the indenter acts on particles inside the sphere or cylinder
-    <em>out</em> = the indenter acts on particles outside the sphere or cylinder
-  <em>units</em> value = <em>lattice</em> or <em>box</em>
-    lattice = the geometry is defined in lattice units
-    box = the geometry is defined in simulation box units
+  x,y,z = initial position of center of indenter (distance units)
+  R = sphere radius of indenter (distance units)
+  any of x,y,z,R can be a variable (see below)
+<em>cylinder</em> args = dim c1 c2 R
+  dim = <em>x</em> or <em>y</em> or <em>z</em> = axis of cylinder
+  c1,c2 = coords of cylinder axis in other 2 dimensions (distance units)
+  R = cylinder radius of indenter (distance units)
+  any of c1,c2,R can be a variable (see below)
+<em>plane</em> args = dim pos side
+  dim = <em>x</em> or <em>y</em> or <em>z</em> = plane perpendicular to this dimension
+  pos = position of plane in dimension x, y, or z (distance units)
+  pos can be a variable (see below)
+  side = <em>lo</em> or <em>hi</em>
+<em>side</em> value = <em>in</em> or <em>out</em>
+  <em>in</em> = the indenter acts on particles inside the sphere or cylinder
+  <em>out</em> = the indenter acts on particles outside the sphere or cylinder
+<em>units</em> value = <em>lattice</em> or <em>box</em>
+  lattice = the geometry is defined in lattice units
+  box = the geometry is defined in simulation box units
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_langevin.html b/doc/fix_langevin.html
index 82b6ef3a03..f61783c1d2 100644
--- a/doc/fix_langevin.html
+++ b/doc/fix_langevin.html
@@ -146,23 +146,23 @@
 </ul>
 <pre class="literal-block">
 <em>angmom</em> value = <em>no</em> or scale
-    <em>no</em> = do not thermostat rotational degrees of freedom via the angular momentum
-    factor = do thermostat rotational degrees of freedom via the angular momentum and apply numeric factor as discussed below
-  <em>gjf</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = use standard formulation
-    <em>yes</em> = use Gronbech-Jensen/Farago formulation
-  <em>omega</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = do not thermostat rotational degrees of freedom via the angular velocity
-    <em>yes</em> = do thermostat rotational degrees of freedom via the angular velocity
-  <em>scale</em> values = type ratio
-    type = atom type (1-N)
-    ratio = factor by which to scale the damping coefficient
-  <em>tally</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = do not tally the energy added/subtracted to atoms
-    <em>yes</em> = do tally the energy added/subtracted to atoms
-  <em>zero</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = do not set total random force to zero
-    <em>yes</em> = set total random force to zero
+  <em>no</em> = do not thermostat rotational degrees of freedom via the angular momentum
+  factor = do thermostat rotational degrees of freedom via the angular momentum and apply numeric factor as discussed below
+<em>gjf</em> value = <em>no</em> or <em>yes</em>
+  <em>no</em> = use standard formulation
+  <em>yes</em> = use Gronbech-Jensen/Farago formulation
+<em>omega</em> value = <em>no</em> or <em>yes</em>
+  <em>no</em> = do not thermostat rotational degrees of freedom via the angular velocity
+  <em>yes</em> = do thermostat rotational degrees of freedom via the angular velocity
+<em>scale</em> values = type ratio
+  type = atom type (1-N)
+  ratio = factor by which to scale the damping coefficient
+<em>tally</em> value = <em>no</em> or <em>yes</em>
+  <em>no</em> = do not tally the energy added/subtracted to atoms
+  <em>yes</em> = do tally the energy added/subtracted to atoms
+<em>zero</em> value = <em>no</em> or <em>yes</em>
+  <em>no</em> = do not set total random force to zero
+  <em>yes</em> = set total random force to zero
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_langevin_drude.html b/doc/fix_langevin_drude.html
index b181e27176..9929070af1 100644
--- a/doc/fix_langevin_drude.html
+++ b/doc/fix_langevin_drude.html
@@ -145,8 +145,8 @@
 </ul>
 <pre class="literal-block">
 <em>zero</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = do not set total random force on centers of mass to zero
-    <em>yes</em> = set total random force on centers of mass to zero
+  <em>no</em> = do not set total random force on centers of mass to zero
+  <em>yes</em> = set total random force on centers of mass to zero
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_langevin_eff.html b/doc/fix_langevin_eff.html
index 8b06af1be4..a46ea6eabb 100644
--- a/doc/fix_langevin_eff.html
+++ b/doc/fix_langevin_eff.html
@@ -150,8 +150,8 @@ keyword = <em>scale</em> or <em>tally</em> or <em>zero</em>
 </pre>
 <pre class="literal-block">
 <em>zero</em> value = <em>no</em> or <em>yes</em>
-    <em>no</em> = do not set total random force to zero
-    <em>yes</em> = set total random force to zero
+  <em>no</em> = do not set total random force to zero
+  <em>yes</em> = set total random force to zero
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_lb_fluid.html b/doc/fix_lb_fluid.html
index 563c6d687f..c38a839610 100644
--- a/doc/fix_lb_fluid.html
+++ b/doc/fix_lb_fluid.html
@@ -144,29 +144,29 @@
 </ul>
 <pre class="literal-block">
 <em>setArea</em> values = type node_area
-      type = atom type (1-N)
-      node_area = portion of the surface area of the composite object associated with the particular atom type (used when the force coupling constant is set by default).
-  <em>setGamma</em> values = gamma
-      gamma = user set value for the force coupling constant.
-  <em>scaleGamma</em> values = type gammaFactor
-      type = atom type (1-N)
-      gammaFactor = factor to scale the <em>setGamma</em> gamma value by, for the specified atom type.
-  <em>dx</em> values = dx_LB = the lattice spacing.
-  <em>dm</em> values = dm_LB = the lattice-Boltzmann mass unit.
-  <em>a0</em> values = a_0_real = the square of the speed of sound in the fluid.
-  <em>noise</em> values = Temperature seed
-      Temperature = fluid temperature.
-      seed = random number generator seed (positive integer)
-  <em>calcforce</em> values = N forcegroup-ID
-      N = output the force and torque every N timesteps
-      forcegroup-ID = ID of the particle group to calculate the force and torque of
-  <em>trilinear</em> values = none (used to switch from the default Peskin interpolation stencil to the trilinear stencil).
-  <em>D3Q19</em> values = none (used to switch from the default D3Q15, 15 velocity lattice, to the D3Q19, 19 velocity lattice).
-  <em>read_restart</em> values = restart file = name of the restart file to use to restart a fluid run.
-  <em>write_restart</em> values = N = write a restart file every N MD timesteps.
-  <em>zwall_velocity</em> values = velocity_bottom velocity_top = velocities along the y-direction of the bottom and top walls (located at z=zmin and z=zmax).
-  <em>bodyforce</em> values = bodyforcex bodyforcey bodyforcez = the x,y and z components of a constant body force added to the fluid.
-  <em>printfluid</em> values = N = print the fluid density and velocity at each grid point every N timesteps.
+    type = atom type (1-N)
+    node_area = portion of the surface area of the composite object associated with the particular atom type (used when the force coupling constant is set by default).
+<em>setGamma</em> values = gamma
+    gamma = user set value for the force coupling constant.
+<em>scaleGamma</em> values = type gammaFactor
+    type = atom type (1-N)
+    gammaFactor = factor to scale the <em>setGamma</em> gamma value by, for the specified atom type.
+<em>dx</em> values = dx_LB = the lattice spacing.
+<em>dm</em> values = dm_LB = the lattice-Boltzmann mass unit.
+<em>a0</em> values = a_0_real = the square of the speed of sound in the fluid.
+<em>noise</em> values = Temperature seed
+    Temperature = fluid temperature.
+    seed = random number generator seed (positive integer)
+<em>calcforce</em> values = N forcegroup-ID
+    N = output the force and torque every N timesteps
+    forcegroup-ID = ID of the particle group to calculate the force and torque of
+<em>trilinear</em> values = none (used to switch from the default Peskin interpolation stencil to the trilinear stencil).
+<em>D3Q19</em> values = none (used to switch from the default D3Q15, 15 velocity lattice, to the D3Q19, 19 velocity lattice).
+<em>read_restart</em> values = restart file = name of the restart file to use to restart a fluid run.
+<em>write_restart</em> values = N = write a restart file every N MD timesteps.
+<em>zwall_velocity</em> values = velocity_bottom velocity_top = velocities along the y-direction of the bottom and top walls (located at z=zmin and z=zmax).
+<em>bodyforce</em> values = bodyforcex bodyforcey bodyforcez = the x,y and z components of a constant body force added to the fluid.
+<em>printfluid</em> values = N = print the fluid density and velocity at each grid point every N timesteps.
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_lb_momentum.html b/doc/fix_lb_momentum.html
index 59b26145f9..548f4c5213 100644
--- a/doc/fix_lb_momentum.html
+++ b/doc/fix_lb_momentum.html
@@ -140,7 +140,7 @@
 </ul>
 <pre class="literal-block">
 <em>linear</em> values = xflag yflag zflag
-    xflag,yflag,zflag = 0/1 to exclude/include each dimension.
+  xflag,yflag,zflag = 0/1 to exclude/include each dimension.
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_lb_rigid_pc_sphere.html b/doc/fix_lb_rigid_pc_sphere.html
index 711ec2554f..13848ce4df 100644
--- a/doc/fix_lb_rigid_pc_sphere.html
+++ b/doc/fix_lb_rigid_pc_sphere.html
@@ -154,13 +154,13 @@
 </ul>
 <pre class="literal-block">
 <em>force</em> values = M xflag yflag zflag
-    M = which rigid body from 1-Nbody (see asterisk form below)
-    xflag,yflag,zflag = off/on if component of center-of-mass force is active
-  <em>torque</em> values = M xflag yflag zflag
-    M = which rigid body from 1-Nbody (see asterisk form below)
-    xflag,yflag,zflag = off/on if component of center-of-mass torque is active
-  <em>innerNodes</em> values = innergroup-ID
-    innergroup-ID = ID of the atom group which does not experience a hydrodynamic force from the lattice-Boltzmann fluid
+  M = which rigid body from 1-Nbody (see asterisk form below)
+  xflag,yflag,zflag = off/on if component of center-of-mass force is active
+<em>torque</em> values = M xflag yflag zflag
+  M = which rigid body from 1-Nbody (see asterisk form below)
+  xflag,yflag,zflag = off/on if component of center-of-mass torque is active
+<em>innerNodes</em> values = innergroup-ID
+  innergroup-ID = ID of the atom group which does not experience a hydrodynamic force from the lattice-Boltzmann fluid
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_modify.html b/doc/fix_modify.html
index d1ea58b553..c312f598d2 100644
--- a/doc/fix_modify.html
+++ b/doc/fix_modify.html
@@ -138,8 +138,8 @@
 </ul>
 <pre class="literal-block">
 <em>temp</em> value = compute ID that calculates a temperature
-  <em>press</em> value = compute ID that calculates a pressure
-  <em>energy</em> value = <em>yes</em> or <em>no</em>
+<em>press</em> value = compute ID that calculates a pressure
+<em>energy</em> value = <em>yes</em> or <em>no</em>
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_momentum.html b/doc/fix_momentum.html
index 4f65a93965..570163e682 100644
--- a/doc/fix_momentum.html
+++ b/doc/fix_momentum.html
@@ -140,8 +140,8 @@ one or more keyword/value pairs may be appended</li>
 </ul>
 <pre class="literal-block">
 <em>linear</em> values = xflag yflag zflag
-    xflag,yflag,zflag = 0/1 to exclude/include each dimension
-  <em>angular</em> values = none
+  xflag,yflag,zflag = 0/1 to exclude/include each dimension
+<em>angular</em> values = none
 </pre>
 <pre class="literal-block">
 <em>rescale</em> values = none
diff --git a/doc/fix_move.html b/doc/fix_move.html
index 70ddaa89e9..980af0410d 100644
--- a/doc/fix_move.html
+++ b/doc/fix_move.html
@@ -138,17 +138,17 @@
 </ul>
 <pre class="literal-block">
 <em>linear</em> args = Vx Vy Vz
-    Vx,Vy,Vz = components of velocity vector (velocity units), any component can be specified as NULL
-  <em>wiggle</em> args = Ax Ay Az period
-    Ax,Ay,Az = components of amplitude vector (distance units), any component can be specified as NULL
-    period = period of oscillation (time units)
-  <em>rotate</em> args = Px Py Pz Rx Ry Rz period
-    Px,Py,Pz = origin point of axis of rotation (distance units)
-    Rx,Ry,Rz = axis of rotation vector
-    period = period of rotation (time units)
-  <em>variable</em> args = v_dx v_dy v_dz v_vx v_vy v_vz
-    v_dx,v_dy,v_dz = 3 variable names that calculate x,y,z displacement as function of time, any component can be specified as NULL
-    v_vx,v_vy,v_vz = 3 variable names that calculate x,y,z velocity as function of time, any component can be specified as NULL
+  Vx,Vy,Vz = components of velocity vector (velocity units), any component can be specified as NULL
+<em>wiggle</em> args = Ax Ay Az period
+  Ax,Ay,Az = components of amplitude vector (distance units), any component can be specified as NULL
+  period = period of oscillation (time units)
+<em>rotate</em> args = Px Py Pz Rx Ry Rz period
+  Px,Py,Pz = origin point of axis of rotation (distance units)
+  Rx,Ry,Rz = axis of rotation vector
+  period = period of rotation (time units)
+<em>variable</em> args = v_dx v_dy v_dz v_vx v_vy v_vz
+  v_dx,v_dy,v_dz = 3 variable names that calculate x,y,z displacement as function of time, any component can be specified as NULL
+  v_vx,v_vy,v_vz = 3 variable names that calculate x,y,z velocity as function of time, any component can be specified as NULL
 </pre>
 <ul class="simple">
 <li>zero or more keyword/value pairs may be appended</li>
diff --git a/doc/fix_msst.html b/doc/fix_msst.html
index f79a088582..fcc8cc863c 100644
--- a/doc/fix_msst.html
+++ b/doc/fix_msst.html
@@ -141,11 +141,11 @@
 </ul>
 <pre class="literal-block">
 <em>q</em> value = cell mass-like parameter (mass^2/distance^4 units)
-  <em>mu</em> value = artificial viscosity (mass/length/time units)
-  <em>p0</em> value = initial pressure in the shock equations (pressure units)
-  <em>v0</em> value = initial simulation cell volume in the shock equations (distance^3 units)
-  <em>e0</em> value = initial total energy (energy units)
-  <em>tscale</em> value = reduction in initial temperature (unitless fraction between 0.0 and 1.0)
+<em>mu</em> value = artificial viscosity (mass/length/time units)
+<em>p0</em> value = initial pressure in the shock equations (pressure units)
+<em>v0</em> value = initial simulation cell volume in the shock equations (distance^3 units)
+<em>e0</em> value = initial total energy (energy units)
+<em>tscale</em> value = reduction in initial temperature (unitless fraction between 0.0 and 1.0)
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_nve_sphere.html b/doc/fix_nve_sphere.html
index 5af499e48a..ddb58d6d58 100644
--- a/doc/fix_nve_sphere.html
+++ b/doc/fix_nve_sphere.html
@@ -142,7 +142,7 @@
 </ul>
 <pre class="literal-block">
 <em>update</em> value = <em>dipole</em>
-    dipole = update orientation of dipole moment during integration
+  dipole = update orientation of dipole moment during integration
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_orient_fcc.html b/doc/fix_orient_fcc.html
index fa445260e3..02e899a6a8 100644
--- a/doc/fix_orient_fcc.html
+++ b/doc/fix_orient_fcc.html
@@ -260,21 +260,21 @@ Materials, 5, 124-127 (2006).</p>
 Sigma=5 &lt;100&gt; tilt boundary.  This is for a lattice constant of 3.5706
 Angs.</p>
 <p>file0:</p>
-<div class="highlight-python"><div class="highlight"><pre>0.798410432046075    1.785300000000000    1.596820864092150
-    -0.798410432046075    1.785300000000000   -1.596820864092150
-     2.395231296138225    0.000000000000000    0.798410432046075
-     0.798410432046075    0.000000000000000   -2.395231296138225
-     1.596820864092150    1.785300000000000   -0.798410432046075
-     1.596820864092150   -1.785300000000000   -0.798410432046075
+<div class="highlight-python"><div class="highlight"><pre> 0.798410432046075    1.785300000000000    1.596820864092150
+-0.798410432046075    1.785300000000000   -1.596820864092150
+ 2.395231296138225    0.000000000000000    0.798410432046075
+ 0.798410432046075    0.000000000000000   -2.395231296138225
+ 1.596820864092150    1.785300000000000   -0.798410432046075
+ 1.596820864092150   -1.785300000000000   -0.798410432046075
 </pre></div>
 </div>
 <p>file1:</p>
 <div class="highlight-python"><div class="highlight"><pre>-0.798410432046075    1.785300000000000    1.596820864092150
-     0.798410432046075    1.785300000000000   -1.596820864092150
-     0.798410432046075    0.000000000000000    2.395231296138225
-     2.395231296138225    0.000000000000000   -0.798410432046075
-     1.596820864092150    1.785300000000000    0.798410432046075
-     1.596820864092150   -1.785300000000000    0.798410432046075
+ 0.798410432046075    1.785300000000000   -1.596820864092150
+ 0.798410432046075    0.000000000000000    2.395231296138225
+ 2.395231296138225    0.000000000000000   -0.798410432046075
+ 1.596820864092150    1.785300000000000    0.798410432046075
+ 1.596820864092150   -1.785300000000000    0.798410432046075
 </pre></div>
 </div>
 </div>
diff --git a/doc/fix_phonon.html b/doc/fix_phonon.html
index c68c69714b..241ade1457 100644
--- a/doc/fix_phonon.html
+++ b/doc/fix_phonon.html
@@ -144,8 +144,8 @@
 </pre>
 <pre class="literal-block">
 <em>GAMMA</em> flags to treate the whole simulation box as a unit cell, so that the mapping
-  info can be generated internally. In this case, dynamical matrix at only the gamma-point
-  will/can be evaluated.
+info can be generated internally. In this case, dynamical matrix at only the gamma-point
+will/can be evaluated.
 </pre>
 <ul class="simple">
 <li>prefix = prefix for output files</li>
@@ -154,9 +154,9 @@
 </ul>
 <pre class="literal-block">
 <em>sysdim</em> value = d
-    d = dimension of the system, usually the same as the MD model dimension
-  <em>nasr</em> value = n
-    n = number of iterations to enforce the acoustic sum rule
+  d = dimension of the system, usually the same as the MD model dimension
+<em>nasr</em> value = n
+  n = number of iterations to enforce the acoustic sum rule
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_pimd.html b/doc/fix_pimd.html
index fb32b38d13..1abbf40098 100644
--- a/doc/fix_pimd.html
+++ b/doc/fix_pimd.html
@@ -139,10 +139,10 @@
 </ul>
 <pre class="literal-block">
 <em>method</em> value = <em>pimd</em> or <em>nmpimd</em> or <em>cmd</em>
-  <em>fmass</em> value = scaling factor on mass
-  <em>sp</em> value = scaling factor on Planck constant
-  <em>temp</em> value = temperature (temperarate units)
-  <em>nhc</em> value = Nc = number of chains in Nose-Hoover thermostat
+<em>fmass</em> value = scaling factor on mass
+<em>sp</em> value = scaling factor on Planck constant
+<em>temp</em> value = temperature (temperarate units)
+<em>nhc</em> value = Nc = number of chains in Nose-Hoover thermostat
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_poems.html b/doc/fix_poems.html
index ce79591184..86e21ba63d 100644
--- a/doc/fix_poems.html
+++ b/doc/fix_poems.html
@@ -137,8 +137,8 @@
 </ul>
 <pre class="literal-block">
 <em>group</em> values = list of group IDs
-  <em>molecule</em> values = none
-  <em>file</em> values = filename
+<em>molecule</em> values = none
+<em>file</em> values = filename
 </pre>
 <div class="section" id="examples">
 <h2>Examples<a class="headerlink" href="#examples" title="Permalink to this headline">¶</a></h2>
diff --git a/doc/fix_pour.html b/doc/fix_pour.html
index 256b7043ea..bd45d82aa2 100644
--- a/doc/fix_pour.html
+++ b/doc/fix_pour.html
@@ -142,37 +142,37 @@
 </ul>
 <pre class="literal-block">
 <em>region</em> value = region-ID
-    region-ID = ID of region to use as insertion volume
-  <em>diam</em> values = dstyle args
-    dstyle = <em>one</em> or <em>range</em> or <em>poly</em>
-      <em>one</em> args = D
-        D = single diameter for inserted particles (distance units)
-      <em>range</em> args = Dlo Dhi
-        Dlo,Dhi = range of diameters for inserted particles (distance units)
-      <em>poly</em> args = Npoly D1 P1 D2 P2 ...
-        Npoly = # of (D,P) pairs
-        D1,D2,... = diameter for subset of inserted particles (distance units)
-        P1,P2,... = percentage of inserted particles with this diameter (0-1)
-  <em>vol</em> values = fraction Nattempt
-    fraction = desired volume fraction for filling insertion volume
-    Nattempt = max # of insertion attempts per atom
-  <em>rate</em> value = V
-    V = z velocity (3d) or y velocity (2d) at which
-        insertion volume moves (velocity units)
-  <em>vel</em> values (3d) = vxlo vxhi vylo vyhi vz
-  <em>vel</em> values (2d) = vxlo vxhi vy
-    vxlo,vxhi = range of x velocities for inserted particles (velocity units)
-    vylo,vyhi = range of y velocities for inserted particles (velocity units)
-    vz = z velocity (3d) assigned to inserted particles (velocity units)
-    vy = y velocity (2d) assigned to inserted particles (velocity units)
-  <em>mol</em> value = template-ID
-    template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><em>molecule</em></a> command
-  <em>molfrac</em> values = f1 f2 ... fN
-    f1 to fN = relative probability of creating each of N molecules in template-ID
-  <em>rigid</em> value = fix-ID
-    fix-ID = ID of <a class="reference internal" href="fix_rigid.html"><em>fix rigid/small</em></a> command
-  <em>shake</em> value = fix-ID
-    fix-ID = ID of <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command
+  region-ID = ID of region to use as insertion volume
+<em>diam</em> values = dstyle args
+  dstyle = <em>one</em> or <em>range</em> or <em>poly</em>
+    <em>one</em> args = D
+      D = single diameter for inserted particles (distance units)
+    <em>range</em> args = Dlo Dhi
+      Dlo,Dhi = range of diameters for inserted particles (distance units)
+    <em>poly</em> args = Npoly D1 P1 D2 P2 ...
+      Npoly = # of (D,P) pairs
+      D1,D2,... = diameter for subset of inserted particles (distance units)
+      P1,P2,... = percentage of inserted particles with this diameter (0-1)
+<em>vol</em> values = fraction Nattempt
+  fraction = desired volume fraction for filling insertion volume
+  Nattempt = max # of insertion attempts per atom
+<em>rate</em> value = V
+  V = z velocity (3d) or y velocity (2d) at which
+      insertion volume moves (velocity units)
+<em>vel</em> values (3d) = vxlo vxhi vylo vyhi vz
+<em>vel</em> values (2d) = vxlo vxhi vy
+  vxlo,vxhi = range of x velocities for inserted particles (velocity units)
+  vylo,vyhi = range of y velocities for inserted particles (velocity units)
+  vz = z velocity (3d) assigned to inserted particles (velocity units)
+  vy = y velocity (2d) assigned to inserted particles (velocity units)
+<em>mol</em> value = template-ID
+  template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><em>molecule</em></a> command
+<em>molfrac</em> values = f1 f2 ... fN
+  f1 to fN = relative probability of creating each of N molecules in template-ID
+<em>rigid</em> value = fix-ID
+  fix-ID = ID of <a class="reference internal" href="fix_rigid.html"><em>fix rigid/small</em></a> command
+<em>shake</em> value = fix-ID
+  fix-ID = ID of <a class="reference internal" href="fix_shake.html"><em>fix shake</em></a> command
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_print.html b/doc/fix_print.html
index b29f5c1d37..cb5b4b539d 100644
--- a/doc/fix_print.html
+++ b/doc/fix_print.html
@@ -141,10 +141,10 @@
 </ul>
 <pre class="literal-block">
 <em>file</em> value = filename
-  <em>append</em> value = filename
-  <em>screen</em> value = <em>yes</em> or <em>no</em>
-  <em>title</em> value = string
-    string =  text to print as 1st line of output file
+<em>append</em> value = filename
+<em>screen</em> value = <em>yes</em> or <em>no</em>
+<em>title</em> value = string
+  string =  text to print as 1st line of output file
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_property_atom.html b/doc/fix_property_atom.html
index 7c5501c52d..4df5b09986 100644
--- a/doc/fix_property_atom.html
+++ b/doc/fix_property_atom.html
@@ -138,9 +138,9 @@
 </ul>
 <pre class="literal-block">
 <em>mol</em> = molecule IDs
-  <em>q</em> = charge
-  <em>i_name</em> = new integer vector referenced by name
-  <em>d_name</em> = new floating-point vector referenced by name
+<em>q</em> = charge
+<em>i_name</em> = new integer vector referenced by name
+<em>d_name</em> = new floating-point vector referenced by name
 </pre>
 <ul class="simple">
 <li>zero of more keyword/value pairs may be appended</li>
diff --git a/doc/fix_qbmsst.html b/doc/fix_qbmsst.html
index caf1b67ac4..2bdc71194e 100644
--- a/doc/fix_qbmsst.html
+++ b/doc/fix_qbmsst.html
@@ -141,18 +141,18 @@
 </ul>
 <pre class="literal-block">
 <em>q</em> value = cell mass-like parameter (mass^2/distance^4 units)
-  <em>mu</em> value = artificial viscosity (mass/distance/time units)
-  <em>p0</em> value = initial pressure in the shock equations (pressure units)
-  <em>v0</em> value = initial simulation cell volume in the shock equations (distance^3 units)
-  <em>e0</em> value = initial total energy (energy units)
-  <em>tscale</em> value = reduction in initial temperature (unitless fraction between 0.0 and 1.0)
-  <em>damp</em> value = damping parameter (time units) inverse of friction &lt;i&gt;&amp;gamma;&lt;/i&gt;
-  <em>seed</em> value = random number seed (positive integer)
-  <em>f_max</em> value = upper cutoff frequency of the vibration spectrum (1/time units)
-  <em>N_f</em> value = number of frequency bins (positive integer)
-  <em>eta</em> value = coupling constant between the shock system and the quantum thermal bath (positive unitless)
-  <em>beta</em> value = the quantum temperature is updated every beta time steps (positive integer)
-  <em>T_init</em> value = quantum temperature for the initial state (temperature units)
+<em>mu</em> value = artificial viscosity (mass/distance/time units)
+<em>p0</em> value = initial pressure in the shock equations (pressure units)
+<em>v0</em> value = initial simulation cell volume in the shock equations (distance^3 units)
+<em>e0</em> value = initial total energy (energy units)
+<em>tscale</em> value = reduction in initial temperature (unitless fraction between 0.0 and 1.0)
+<em>damp</em> value = damping parameter (time units) inverse of friction &lt;i&gt;&amp;gamma;&lt;/i&gt;
+<em>seed</em> value = random number seed (positive integer)
+<em>f_max</em> value = upper cutoff frequency of the vibration spectrum (1/time units)
+<em>N_f</em> value = number of frequency bins (positive integer)
+<em>eta</em> value = coupling constant between the shock system and the quantum thermal bath (positive unitless)
+<em>beta</em> value = the quantum temperature is updated every beta time steps (positive integer)
+<em>T_init</em> value = quantum temperature for the initial state (temperature units)
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_qeq_comb.html b/doc/fix_qeq_comb.html
index 61f509b833..5d9005dede 100644
--- a/doc/fix_qeq_comb.html
+++ b/doc/fix_qeq_comb.html
@@ -144,7 +144,7 @@
 </ul>
 <pre class="literal-block">
 <em>file</em> value = filename
-    filename = name of file to write QEQ equilibration info to
+  filename = name of file to write QEQ equilibration info to
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_qtb.html b/doc/fix_qtb.html
index f6fb026583..afa68726f9 100644
--- a/doc/fix_qtb.html
+++ b/doc/fix_qtb.html
@@ -139,10 +139,10 @@
 </ul>
 <pre class="literal-block">
 <em>temp</em> value = target quantum temperature (temperature units)
-  <em>damp</em> value = damping parameter (time units) inverse of friction &lt;i&gt;&amp;gamma&lt;/i&gt;;
-  <em>seed</em> value = random number seed (positive integer)
-  <em>f_max</em> value = upper cutoff frequency of the vibration spectrum (1/time units)
-  <em>N_f</em> value = number of frequency bins (positive integer)
+<em>damp</em> value = damping parameter (time units) inverse of friction &lt;i&gt;&amp;gamma&lt;/i&gt;;
+<em>seed</em> value = random number seed (positive integer)
+<em>f_max</em> value = upper cutoff frequency of the vibration spectrum (1/time units)
+<em>N_f</em> value = number of frequency bins (positive integer)
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_reaxc_species.html b/doc/fix_reaxc_species.html
index 77f008c2df..58fa7aa7ad 100644
--- a/doc/fix_reaxc_species.html
+++ b/doc/fix_reaxc_species.html
@@ -143,12 +143,12 @@
 </ul>
 <pre class="literal-block">
 <em>cutoff</em> value = I J Cutoff
-    I, J = atom types
-    Cutoff = Bond-order cutoff value for this pair of atom types
-  <em>element</em> value = Element1, Element2, ...
-  <em>position</em> value = posfreq filepos
-    posfreq = write position files every this many timestep
-    filepos = name of position output file
+  I, J = atom types
+  Cutoff = Bond-order cutoff value for this pair of atom types
+<em>element</em> value = Element1, Element2, ...
+<em>position</em> value = posfreq filepos
+  posfreq = write position files every this many timestep
+  filepos = name of position output file
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_recenter.html b/doc/fix_recenter.html
index 2ec206da59..6c8c298595 100644
--- a/doc/fix_recenter.html
+++ b/doc/fix_recenter.html
@@ -140,8 +140,8 @@
 </ul>
 <pre class="literal-block">
 <em>shift</em> value = group-ID
-    group-ID = group of atoms whose coords are shifted
-  <em>units</em> value = <em>box</em> or <em>lattice</em> or <em>fraction</em>
+  group-ID = group of atoms whose coords are shifted
+<em>units</em> value = <em>box</em> or <em>lattice</em> or <em>fraction</em>
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_restrain.html b/doc/fix_restrain.html
index 749d1bf08b..40069ef106 100644
--- a/doc/fix_restrain.html
+++ b/doc/fix_restrain.html
@@ -139,17 +139,17 @@
 </ul>
 <pre class="literal-block">
 <em>bond</em> args = atom1 atom2 Kstart Kstop r0
-    atom1,atom2 = IDs of 2 atoms in bond
-    Kstart,Kstop = restraint coefficients at start/end of run (energy units)
-    r0 = equilibrium bond distance (distance units)
-  <em>angle</em> args = atom1 atom2 atom3 Kstart Kstop theta0
-    atom1,atom2,atom3 = IDs of 3 atoms in angle, atom2 = middle atom
-    Kstart,Kstop = restraint coefficients at start/end of run (energy units)
-    theta0 = equilibrium angle theta (degrees)
-  <em>dihedral</em> args = atom1 atom2 atom3 atom4 Kstart Kstop phi0
-    atom1,atom2,atom3,atom4 = IDs of 4 atoms in dihedral in linear order
-    Kstart,Kstop = restraint coefficients at start/end of run (energy units)
-    phi0 = equilibrium dihedral angle phi (degrees)
+  atom1,atom2 = IDs of 2 atoms in bond
+  Kstart,Kstop = restraint coefficients at start/end of run (energy units)
+  r0 = equilibrium bond distance (distance units)
+<em>angle</em> args = atom1 atom2 atom3 Kstart Kstop theta0
+  atom1,atom2,atom3 = IDs of 3 atoms in angle, atom2 = middle atom
+  Kstart,Kstop = restraint coefficients at start/end of run (energy units)
+  theta0 = equilibrium angle theta (degrees)
+<em>dihedral</em> args = atom1 atom2 atom3 atom4 Kstart Kstop phi0
+  atom1,atom2,atom3,atom4 = IDs of 4 atoms in dihedral in linear order
+  Kstart,Kstop = restraint coefficients at start/end of run (energy units)
+  phi0 = equilibrium dihedral angle phi (degrees)
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_rigid.html b/doc/fix_rigid.html
index 1da87a532e..ddc7d170b5 100644
--- a/doc/fix_rigid.html
+++ b/doc/fix_rigid.html
@@ -165,10 +165,10 @@
 </ul>
 <pre class="literal-block">
 <em>single</em> args = none
-  <em>molecule</em> args = none
-  <em>group</em> args = N groupID1 groupID2 ...
-    N = # of groups
-    groupID1, groupID2, ... = list of N group IDs
+<em>molecule</em> args = none
+<em>group</em> args = N groupID1 groupID2 ...
+  N = # of groups
+  groupID1, groupID2, ... = list of N group IDs
 </pre>
 <ul class="simple">
 <li>zero or more keyword/value pairs may be appended</li>
@@ -176,37 +176,37 @@
 </ul>
 <pre class="literal-block">
 <em>langevin</em> values = Tstart Tstop Tperiod seed
-    Tstart,Tstop = desired temperature at start/stop of run (temperature units)
-    Tdamp = temperature damping parameter (time units)
-    seed = random number seed to use for white noise (positive integer)
-  <em>temp</em> values = Tstart Tstop Tdamp
-    Tstart,Tstop = desired temperature at start/stop of run (temperature units)
-    Tdamp = temperature damping parameter (time units)
-  <em>iso</em> or <em>aniso</em> values = Pstart Pstop Pdamp
-    Pstart,Pstop = scalar external pressure at start/end of run (pressure units)
-    Pdamp = pressure damping parameter (time units)
-  <em>x</em> or <em>y</em> or <em>z</em> values = Pstart Pstop Pdamp
-    Pstart,Pstop = external stress tensor component at start/end of run (pressure units)
-    Pdamp = stress damping parameter (time units)
-  <em>couple</em> = <em>none</em> or <em>xyz</em> or <em>xy</em> or <em>yz</em> or <em>xz</em>
-  <em>tparam</em> values = Tchain Titer Torder
-    Tchain = length of Nose/Hoover thermostat chain
-    Titer = number of thermostat iterations performed
-    Torder = 3 or 5 = Yoshida-Suzuki integration parameters
-  <em>pchain</em> values = Pchain
-    Pchain = length of the Nose/Hoover thermostat chain coupled with the barostat
-  <em>dilate</em> value = dilate-group-ID
-    dilate-group-ID = only dilate atoms in this group due to barostat volume changes
-  <em>force</em> values = M xflag yflag zflag
-    M = which rigid body from 1-Nbody (see asterisk form below)
-    xflag,yflag,zflag = off/on if component of center-of-mass force is active
-  <em>torque</em> values = M xflag yflag zflag
-    M = which rigid body from 1-Nbody (see asterisk form below)
-    xflag,yflag,zflag = off/on if component of center-of-mass torque is active
-  <em>infile</em> filename
-    filename = file with per-body values of mass, center-of-mass, moments of inertia
-  <em>mol</em> value = template-ID
-    template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><em>molecule</em></a> command
+  Tstart,Tstop = desired temperature at start/stop of run (temperature units)
+  Tdamp = temperature damping parameter (time units)
+  seed = random number seed to use for white noise (positive integer)
+<em>temp</em> values = Tstart Tstop Tdamp
+  Tstart,Tstop = desired temperature at start/stop of run (temperature units)
+  Tdamp = temperature damping parameter (time units)
+<em>iso</em> or <em>aniso</em> values = Pstart Pstop Pdamp
+  Pstart,Pstop = scalar external pressure at start/end of run (pressure units)
+  Pdamp = pressure damping parameter (time units)
+<em>x</em> or <em>y</em> or <em>z</em> values = Pstart Pstop Pdamp
+  Pstart,Pstop = external stress tensor component at start/end of run (pressure units)
+  Pdamp = stress damping parameter (time units)
+<em>couple</em> = <em>none</em> or <em>xyz</em> or <em>xy</em> or <em>yz</em> or <em>xz</em>
+<em>tparam</em> values = Tchain Titer Torder
+  Tchain = length of Nose/Hoover thermostat chain
+  Titer = number of thermostat iterations performed
+  Torder = 3 or 5 = Yoshida-Suzuki integration parameters
+<em>pchain</em> values = Pchain
+  Pchain = length of the Nose/Hoover thermostat chain coupled with the barostat
+<em>dilate</em> value = dilate-group-ID
+  dilate-group-ID = only dilate atoms in this group due to barostat volume changes
+<em>force</em> values = M xflag yflag zflag
+  M = which rigid body from 1-Nbody (see asterisk form below)
+  xflag,yflag,zflag = off/on if component of center-of-mass force is active
+<em>torque</em> values = M xflag yflag zflag
+  M = which rigid body from 1-Nbody (see asterisk form below)
+  xflag,yflag,zflag = off/on if component of center-of-mass torque is active
+<em>infile</em> filename
+  filename = file with per-body values of mass, center-of-mass, moments of inertia
+<em>mol</em> value = template-ID
+  template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><em>molecule</em></a> command
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_setforce.html b/doc/fix_setforce.html
index 7a91130031..1179bde54c 100644
--- a/doc/fix_setforce.html
+++ b/doc/fix_setforce.html
@@ -144,7 +144,7 @@
 </ul>
 <pre class="literal-block">
 <em>region</em> value = region-ID
-    region-ID = ID of region atoms must be in to have added force
+  region-ID = ID of region atoms must be in to have added force
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_shake.html b/doc/fix_shake.html
index bdaea8ba19..8396a94ca4 100644
--- a/doc/fix_shake.html
+++ b/doc/fix_shake.html
@@ -148,9 +148,9 @@
 </ul>
 <pre class="literal-block">
 <em>b</em> values = one or more bond types
-  <em>a</em> values = one or more angle types
-  <em>t</em> values = one or more atom types
-  <em>m</em> value = one or more mass values
+<em>a</em> values = one or more angle types
+<em>t</em> values = one or more atom types
+<em>m</em> value = one or more mass values
 </pre>
 <ul class="simple">
 <li>zero or more keyword/value pairs may be appended</li>
@@ -158,7 +158,7 @@
 </ul>
 <pre class="literal-block">
 <em>mol</em> value = template-ID
-    template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><em>molecule</em></a> command
+  template-ID = ID of molecule template specified in a separate <a class="reference internal" href="molecule.html"><em>molecule</em></a> command
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_smd.html b/doc/fix_smd.html
index e6e0335784..3b7a04ed5d 100644
--- a/doc/fix_smd.html
+++ b/doc/fix_smd.html
@@ -138,22 +138,22 @@
 </ul>
 <pre class="literal-block">
 <em>cvel</em> values = K vel
-    K = spring constant (force/distance units)
-    vel = velocity of pulling (distance/time units)
-  <em>cfor</em> values = force
-    force = pulling force (force units)
+  K = spring constant (force/distance units)
+  vel = velocity of pulling (distance/time units)
+<em>cfor</em> values = force
+  force = pulling force (force units)
 </pre>
 <ul class="simple">
 <li>keyword = <em>tether</em> or <em>couple</em></li>
 </ul>
 <pre class="literal-block">
 <em>tether</em> values = x y z R0
-    x,y,z = point to which spring is tethered
-    R0 = distance of end of spring from tether point (distance units)
-  <em>couple</em> values = group-ID2 x y z R0
-    group-ID2 = 2nd group to couple to fix group with a spring
-    x,y,z = direction of spring, automatically computed with 'auto'
-    R0 = distance of end of spring (distance units)
+  x,y,z = point to which spring is tethered
+  R0 = distance of end of spring from tether point (distance units)
+<em>couple</em> values = group-ID2 x y z R0
+  group-ID2 = 2nd group to couple to fix group with a spring
+  x,y,z = direction of spring, automatically computed with 'auto'
+  R0 = distance of end of spring (distance units)
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_spring.html b/doc/fix_spring.html
index 329ec9650c..0f7fe361ee 100644
--- a/doc/fix_spring.html
+++ b/doc/fix_spring.html
@@ -138,14 +138,14 @@
 </ul>
 <pre class="literal-block">
 <em>tether</em> values = K x y z R0
-    K = spring constant (force/distance units)
-    x,y,z = point to which spring is tethered
-    R0 = equilibrium distance from tether point (distance units)
-  <em>couple</em> values = group-ID2 K x y z R0
-    group-ID2 = 2nd group to couple to fix group with a spring
-    K = spring constant (force/distance units)
-    x,y,z = direction of spring
-    R0 = equilibrium distance of spring (distance units)
+  K = spring constant (force/distance units)
+  x,y,z = point to which spring is tethered
+  R0 = equilibrium distance from tether point (distance units)
+<em>couple</em> values = group-ID2 K x y z R0
+  group-ID2 = 2nd group to couple to fix group with a spring
+  K = spring constant (force/distance units)
+  x,y,z = direction of spring
+  R0 = equilibrium distance of spring (distance units)
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_srd.html b/doc/fix_srd.html
index b2408e6ae1..04c126ed89 100644
--- a/doc/fix_srd.html
+++ b/doc/fix_srd.html
@@ -144,28 +144,28 @@
 </ul>
 <pre class="literal-block">
 <em>lamda</em> value = mean free path of SRD particles (distance units)
-  <em>collision</em> value = <em>noslip</em> or <em>slip</em> = collision model
-  <em>overlap</em> value = <em>yes</em> or <em>no</em> = whether big particles may overlap
-  <em>inside</em> value = <em>error</em> or <em>warn</em> or <em>ignore</em> = how SRD particles which end up inside a big particle are treated
-  <em>exact</em> value = <em>yes</em> or <em>no</em>
-  <em>radius</em> value = rfactor = scale collision radius by this factor
-  <em>bounce</em> value = Nbounce = max # of collisions an SRD particle can undergo in one timestep
-  <em>search</em> value = sgrid = grid spacing for collision partner searching (distance units)
-  <em>cubic</em> values = style tolerance
-    style = <em>error</em> or <em>warn</em>
-    tolerance = fractional difference allowed (0 &lt;= tol &lt;= 1)
-  <em>shift</em> values = flag shiftseed
-    flag = <em>yes</em> or <em>no</em> or <em>possible</em> = SRD bin shifting for better statistics
-      <em>yes</em> = perform bin shifting each time SRD velocities are rescaled
-      <em>no</em> = no shifting
-      <em>possible</em> = shift depending on mean free path and bin size
-    shiftseed = random # seed (positive integer)
-  <em>tstat</em> value = <em>yes</em> or <em>no</em> = thermostat SRD particles or not
-  <em>rescale</em> value = <em>yes</em> or <em>no</em> or <em>rotate</em> or <em>collide</em> = rescaling of SRD velocities
-    <em>yes</em> = rescale during velocity rotation and collisions
-    <em>no</em> = no rescaling
-    <em>rotate</em> = rescale during velocity rotation, but not collisions
-    <em>collide</em> = rescale during collisions, but not velocity rotation
+<em>collision</em> value = <em>noslip</em> or <em>slip</em> = collision model
+<em>overlap</em> value = <em>yes</em> or <em>no</em> = whether big particles may overlap
+<em>inside</em> value = <em>error</em> or <em>warn</em> or <em>ignore</em> = how SRD particles which end up inside a big particle are treated
+<em>exact</em> value = <em>yes</em> or <em>no</em>
+<em>radius</em> value = rfactor = scale collision radius by this factor
+<em>bounce</em> value = Nbounce = max # of collisions an SRD particle can undergo in one timestep
+<em>search</em> value = sgrid = grid spacing for collision partner searching (distance units)
+<em>cubic</em> values = style tolerance
+  style = <em>error</em> or <em>warn</em>
+  tolerance = fractional difference allowed (0 &lt;= tol &lt;= 1)
+<em>shift</em> values = flag shiftseed
+  flag = <em>yes</em> or <em>no</em> or <em>possible</em> = SRD bin shifting for better statistics
+    <em>yes</em> = perform bin shifting each time SRD velocities are rescaled
+    <em>no</em> = no shifting
+    <em>possible</em> = shift depending on mean free path and bin size
+  shiftseed = random # seed (positive integer)
+<em>tstat</em> value = <em>yes</em> or <em>no</em> = thermostat SRD particles or not
+<em>rescale</em> value = <em>yes</em> or <em>no</em> or <em>rotate</em> or <em>collide</em> = rescaling of SRD velocities
+  <em>yes</em> = rescale during velocity rotation and collisions
+  <em>no</em> = no rescaling
+  <em>rotate</em> = rescale during velocity rotation, but not collisions
+  <em>collide</em> = rescale during collisions, but not velocity rotation
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_store_state.html b/doc/fix_store_state.html
index 44defb1600..c0754d723f 100644
--- a/doc/fix_store_state.html
+++ b/doc/fix_store_state.html
@@ -138,38 +138,38 @@
 <li>input = one or more atom attributes</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>possible attributes = id, mol, type, mass,
-                     x, y, z, xs, ys, zs, xu, yu, zu, ix, iy, iz,
-                     vx, vy, vz, fx, fy, fz,
-                        q, mux, muy, muz,
-                        radius, omegax, omegay, omegaz,
-                        angmomx, angmomy, angmomz, tqx, tqy, tqz,
-                        c_ID, c_ID[N], f_ID, f_ID[N], v_name,
-                        d_name, i_name
+                   x, y, z, xs, ys, zs, xu, yu, zu, ix, iy, iz,
+                   vx, vy, vz, fx, fy, fz,
+                      q, mux, muy, muz,
+                      radius, omegax, omegay, omegaz,
+                      angmomx, angmomy, angmomz, tqx, tqy, tqz,
+                      c_ID, c_ID[N], f_ID, f_ID[N], v_name,
+                      d_name, i_name
 </pre></div>
 </div>
 <div class="highlight-python"><div class="highlight"><pre>id = atom ID
-      mol = molecule ID
-      type = atom type
-      mass = atom mass
-      x,y,z = unscaled atom coordinates
-      xs,ys,zs = scaled atom coordinates
-      xu,yu,zu = unwrapped atom coordinates
-      ix,iy,iz = box image that the atom is in
-      vx,vy,vz = atom velocities
-      fx,fy,fz = forces on atoms
-      q = atom charge
-      mux,muy,muz = orientation of dipolar atom
-      radius = radius of spherical particle
-      omegax,omegay,omegaz = angular velocity of spherical particle
-      angmomx,angmomy,angmomz = angular momentum of aspherical particle
-      tqx,tqy,tqz = torque on finite-size particles
-      c_ID = per-atom vector calculated by a compute with ID
-      c_ID[I] = Ith column of per-atom array calculated by a compute with ID
-      f_ID = per-atom vector calculated by a fix with ID
-      f_ID[I] = Ith column of per-atom array calculated by a fix with ID
-      v_name = per-atom vector calculated by an atom-style variable with name
-      d_name = per-atom floating point vector name, managed by fix property/atom
-      i_name = per-atom integer vector name, managed by fix property/atom
+mol = molecule ID
+type = atom type
+mass = atom mass
+x,y,z = unscaled atom coordinates
+xs,ys,zs = scaled atom coordinates
+xu,yu,zu = unwrapped atom coordinates
+ix,iy,iz = box image that the atom is in
+vx,vy,vz = atom velocities
+fx,fy,fz = forces on atoms
+q = atom charge
+mux,muy,muz = orientation of dipolar atom
+radius = radius of spherical particle
+omegax,omegay,omegaz = angular velocity of spherical particle
+angmomx,angmomy,angmomz = angular momentum of aspherical particle
+tqx,tqy,tqz = torque on finite-size particles
+c_ID = per-atom vector calculated by a compute with ID
+c_ID[I] = Ith column of per-atom array calculated by a compute with ID
+f_ID = per-atom vector calculated by a fix with ID
+f_ID[I] = Ith column of per-atom array calculated by a fix with ID
+v_name = per-atom vector calculated by an atom-style variable with name
+d_name = per-atom floating point vector name, managed by fix property/atom
+i_name = per-atom integer vector name, managed by fix property/atom
 </pre></div>
 </div>
 <ul class="simple">
diff --git a/doc/fix_tfmc.html b/doc/fix_tfmc.html
index 38ae722f70..38d84ba4da 100644
--- a/doc/fix_tfmc.html
+++ b/doc/fix_tfmc.html
@@ -142,8 +142,8 @@
 </ul>
 <pre class="literal-block">
 <em>com</em> args = xflag yflag zflag
-    xflag,yflag,zflag = 0/1 to exclude/include each dimension
-  <em>rot</em> args = none
+  xflag,yflag,zflag = 0/1 to exclude/include each dimension
+<em>rot</em> args = none
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_ti_rs.html b/doc/fix_ti_rs.html
index 64bbf0f477..f86d033987 100644
--- a/doc/fix_ti_rs.html
+++ b/doc/fix_ti_rs.html
@@ -140,7 +140,7 @@
 </ul>
 <pre class="literal-block">
 <em>function</em> value = function-ID
-    function-ID = ID of the switching function (1, 2 or 3)
+  function-ID = ID of the switching function (1, 2 or 3)
 </pre>
 <p><strong>Example:</strong></p>
 <div class="highlight-python"><div class="highlight"><pre>fix ref all ti/rs 50.0 2000 1000
diff --git a/doc/fix_ti_spring.html b/doc/fix_ti_spring.html
index 22a08955ea..327b4b8a74 100644
--- a/doc/fix_ti_spring.html
+++ b/doc/fix_ti_spring.html
@@ -141,7 +141,7 @@
 </ul>
 <pre class="literal-block">
 <em>function</em> value = function-ID
-    function-ID = ID of the switching function (1 or 2)
+  function-ID = ID of the switching function (1 or 2)
 </pre>
 <p><strong>Example:</strong></p>
 <div class="highlight-python"><div class="highlight"><pre>fix ref all ti/spring 50.0 2000 1000 function 2
diff --git a/doc/fix_ttm.html b/doc/fix_ttm.html
index fcb4b3b523..45971a1cef 100644
--- a/doc/fix_ttm.html
+++ b/doc/fix_ttm.html
@@ -142,29 +142,29 @@ fix ID group-ID ttm/mod seed init_file Nx Ny Nz T_infile N T_outfile
 <li>remaining arguments for fix ttm:</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>C_e  = electronic specific heat (energy/(electron*temperature) units)
-  rho_e = electronic density (electrons/volume units)
-  kappa_e = electronic thermal conductivity (energy/(time*distance*temperature) units)
-  gamma_p = friction coefficient due to electron-ion interactions (mass/time units)
-  gamma_s = friction coefficient due to electronic stopping (mass/time units)
-  v_0 = electronic stopping critical velocity (velocity units)
-  Nx = number of thermal solve grid points in the x-direction (positive integer)
-  Ny = number of thermal solve grid points in the y-direction (positive integer)
-  Nz = number of thermal solve grid points in the z-direction (positive integer)
-  T_infile = filename to read initial electronic temperature from
-  N = dump TTM temperatures every this many timesteps, 0 = no dump
-  T_outfile = filename to write TTM temperatures to (only needed if N &gt; 0)
+rho_e = electronic density (electrons/volume units)
+kappa_e = electronic thermal conductivity (energy/(time*distance*temperature) units)
+gamma_p = friction coefficient due to electron-ion interactions (mass/time units)
+gamma_s = friction coefficient due to electronic stopping (mass/time units)
+v_0 = electronic stopping critical velocity (velocity units)
+Nx = number of thermal solve grid points in the x-direction (positive integer)
+Ny = number of thermal solve grid points in the y-direction (positive integer)
+Nz = number of thermal solve grid points in the z-direction (positive integer)
+T_infile = filename to read initial electronic temperature from
+N = dump TTM temperatures every this many timesteps, 0 = no dump
+T_outfile = filename to write TTM temperatures to (only needed if N &gt; 0)
 </pre></div>
 </div>
 <ul class="simple">
 <li>remaining arguments for fix ttm/mod:</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>init_file = file with the parameters to TTM
-  Nx = number of thermal solve grid points in the x-direction (positive integer)
-  Ny = number of thermal solve grid points in the y-direction (positive integer)
-  Nz = number of thermal solve grid points in the z-direction (positive integer)
-  T_infile = filename to read initial electronic temperature from
-  N = dump TTM temperatures every this many timesteps, 0 = no dump
-  T_outfile = filename to write TTM temperatures to (only needed if N &gt; 0)
+Nx = number of thermal solve grid points in the x-direction (positive integer)
+Ny = number of thermal solve grid points in the y-direction (positive integer)
+Nz = number of thermal solve grid points in the z-direction (positive integer)
+T_infile = filename to read initial electronic temperature from
+N = dump TTM temperatures every this many timesteps, 0 = no dump
+T_outfile = filename to write TTM temperatures to (only needed if N &gt; 0)
 </pre></div>
 </div>
 </div>
diff --git a/doc/fix_vector.html b/doc/fix_vector.html
index 62dd1805b4..e6be5371d5 100644
--- a/doc/fix_vector.html
+++ b/doc/fix_vector.html
@@ -139,10 +139,10 @@
 <li>value = c_ID, c_ID[N], f_ID, f_ID[N], v_name</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>c_ID = global scalar calculated by a compute with ID
-  c_ID[I] = Ith component of global vector calculated by a compute with ID
-  f_ID = global scalar calculated by a fix with ID
-  f_ID[I] = Ith component of global vector calculated by a fix with ID
-  v_name = global value calculated by an equal-style variable with name
+c_ID[I] = Ith component of global vector calculated by a compute with ID
+f_ID = global scalar calculated by a fix with ID
+f_ID[I] = Ith component of global vector calculated by a fix with ID
+v_name = global value calculated by an equal-style variable with name
 </pre></div>
 </div>
 </div>
diff --git a/doc/fix_viscosity.html b/doc/fix_viscosity.html
index 12a706717f..8f0eab262f 100644
--- a/doc/fix_viscosity.html
+++ b/doc/fix_viscosity.html
@@ -143,7 +143,7 @@
 </ul>
 <pre class="literal-block">
 <em>swap</em> value = Nswap = number of swaps to perform every N steps
-  <em>vtarget</em> value = V or INF = target velocity of swap partners (velocity units)
+<em>vtarget</em> value = V or INF = target velocity of swap partners (velocity units)
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_wall.html b/doc/fix_wall.html
index 153b9590b7..8c04d166fc 100644
--- a/doc/fix_wall.html
+++ b/doc/fix_wall.html
@@ -151,15 +151,15 @@
 </ul>
 <pre class="literal-block">
 args = coord epsilon sigma cutoff
-    coord = position of wall = EDGE or constant or variable
-      EDGE = current lo or hi edge of simulation box
-      constant = number like 0.0 or -30.0 (distance units)
-      variable = <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> like v_x or v_wiggle
-    epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units)
-      epsilon can be a variable (see below)
-    sigma = size factor for wall-particle interaction (distance units)
-      sigma can be a variable (see below)
-    cutoff = distance from wall at which wall-particle interaction is cut off (distance units)
+  coord = position of wall = EDGE or constant or variable
+    EDGE = current lo or hi edge of simulation box
+    constant = number like 0.0 or -30.0 (distance units)
+    variable = <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> like v_x or v_wiggle
+  epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units)
+    epsilon can be a variable (see below)
+  sigma = size factor for wall-particle interaction (distance units)
+    sigma can be a variable (see below)
+  cutoff = distance from wall at which wall-particle interaction is cut off (distance units)
 </pre>
 <ul class="simple">
 <li>zero or more keyword/value pairs may be appended</li>
@@ -167,14 +167,14 @@ args = coord epsilon sigma cutoff
 </ul>
 <pre class="literal-block">
 <em>units</em> value = <em>lattice</em> or <em>box</em>
-    <em>lattice</em> = the wall position is defined in lattice units
-    <em>box</em> = the wall position is defined in simulation box units
-  <em>fld</em> value = <em>yes</em> or <em>no</em>
-    <em>yes</em> = invoke the wall constraint to be compatible with implicit FLD
-    <em>no</em> = invoke the wall constraint in the normal way
-  <em>pbc</em> value = <em>yes</em> or <em>no</em>
-    <em>yes</em> = allow periodic boundary in a wall dimension
-    <em>no</em> = require non-perioidic boundaries in any wall dimension
+  <em>lattice</em> = the wall position is defined in lattice units
+  <em>box</em> = the wall position is defined in simulation box units
+<em>fld</em> value = <em>yes</em> or <em>no</em>
+  <em>yes</em> = invoke the wall constraint to be compatible with implicit FLD
+  <em>no</em> = invoke the wall constraint in the normal way
+<em>pbc</em> value = <em>yes</em> or <em>no</em>
+  <em>yes</em> = allow periodic boundary in a wall dimension
+  <em>no</em> = require non-perioidic boundaries in any wall dimension
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_wall_gran.html b/doc/fix_wall_gran.html
index 3e30a61499..1216dd14af 100644
--- a/doc/fix_wall_gran.html
+++ b/doc/fix_wall_gran.html
@@ -145,9 +145,9 @@
 </ul>
 <pre class="literal-block">
 <em>xplane</em> or <em>yplane</em> or <em>zplane</em> args = lo hi
-    lo,hi = position of lower and upper plane (distance units), either can be NULL)
-  <em>zcylinder</em> args = radius
-    radius = cylinder radius (distance units)
+  lo,hi = position of lower and upper plane (distance units), either can be NULL)
+<em>zcylinder</em> args = radius
+  radius = cylinder radius (distance units)
 </pre>
 <ul class="simple">
 <li>zero or more keyword/value pairs may be appended to args</li>
@@ -155,12 +155,12 @@
 </ul>
 <pre class="literal-block">
 <em>wiggle</em> values = dim amplitude period
-    dim = <em>x</em> or <em>y</em> or <em>z</em>
-    amplitude = size of oscillation (distance units)
-    period = time of oscillation (time units)
-  <em>shear</em> values = dim vshear
-    dim = <em>x</em> or <em>y</em> or <em>z</em>
-    vshear = magnitude of shear velocity (velocity units)
+  dim = <em>x</em> or <em>y</em> or <em>z</em>
+  amplitude = size of oscillation (distance units)
+  period = time of oscillation (time units)
+<em>shear</em> values = dim vshear
+  dim = <em>x</em> or <em>y</em> or <em>z</em>
+  vshear = magnitude of shear velocity (velocity units)
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_wall_piston.html b/doc/fix_wall_piston.html
index ba0204f5e6..463ced750f 100644
--- a/doc/fix_wall_piston.html
+++ b/doc/fix_wall_piston.html
@@ -140,18 +140,18 @@
 </ul>
 <pre class="literal-block">
 <em>pos</em> args = z
-    z = z coordinate at which the piston begins (distance units)
-  <em>vel</em> args = vz
-    vz = final velocity of the piston (velocity units)
-  <em>ramp</em> = use a linear velocity ramp from 0 to vz
-  <em>temp</em> args = target damp seed extent
-    target = target velocity for region immediately ahead of the piston
-    damp = damping paramter (time units)
-    seed = random number seed for langevin kicks
-    extent = extent of thermostated region (distance units)
-  <em>units</em> value = <em>lattice</em> or <em>box</em>
-    <em>lattice</em> = the wall position is defined in lattice units
-    <em>box</em> = the wall position is defined in simulation box units
+  z = z coordinate at which the piston begins (distance units)
+<em>vel</em> args = vz
+  vz = final velocity of the piston (velocity units)
+<em>ramp</em> = use a linear velocity ramp from 0 to vz
+<em>temp</em> args = target damp seed extent
+  target = target velocity for region immediately ahead of the piston
+  damp = damping paramter (time units)
+  seed = random number seed for langevin kicks
+  extent = extent of thermostated region (distance units)
+<em>units</em> value = <em>lattice</em> or <em>box</em>
+  <em>lattice</em> = the wall position is defined in lattice units
+  <em>box</em> = the wall position is defined in simulation box units
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_wall_reflect.html b/doc/fix_wall_reflect.html
index 6fecb8dc52..b8850e8645 100644
--- a/doc/fix_wall_reflect.html
+++ b/doc/fix_wall_reflect.html
@@ -139,13 +139,13 @@
 </ul>
 <pre class="literal-block">
 <em>xlo</em>,*ylo*,*zlo* arg = EDGE or constant or variable
-    EDGE = current lo edge of simulation box
-    constant = number like 0.0 or -30.0 (distance units)
-    variable = <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> like v_x or v_wiggle
-  <em>xhi</em>,*yhi*,*zhi* arg = EDGE or constant or variable
-    EDGE = current hi edge of simulation box
-    constant = number like 50.0 or 100.3 (distance units)
-    variable = <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> like v_x or v_wiggle
+  EDGE = current lo edge of simulation box
+  constant = number like 0.0 or -30.0 (distance units)
+  variable = <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> like v_x or v_wiggle
+<em>xhi</em>,*yhi*,*zhi* arg = EDGE or constant or variable
+  EDGE = current hi edge of simulation box
+  constant = number like 50.0 or 100.3 (distance units)
+  variable = <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> like v_x or v_wiggle
 </pre>
 <ul class="simple">
 <li>zero or more keyword/value pairs may be appended</li>
@@ -153,8 +153,8 @@
 </ul>
 <pre class="literal-block">
 <em>units</em> value = <em>lattice</em> or <em>box</em>
-    <em>lattice</em> = the wall position is defined in lattice units
-    <em>box</em> = the wall position is defined in simulation box units
+  <em>lattice</em> = the wall position is defined in lattice units
+  <em>box</em> = the wall position is defined in simulation box units
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/fix_wall_srd.html b/doc/fix_wall_srd.html
index a76c35a4b9..5e2e9d5092 100644
--- a/doc/fix_wall_srd.html
+++ b/doc/fix_wall_srd.html
@@ -139,13 +139,13 @@
 </ul>
 <pre class="literal-block">
 <em>xlo</em>,*ylo*,*zlo* arg = EDGE or constant or variable
-    EDGE = current lo edge of simulation box
-    constant = number like 0.0 or -30.0 (distance units)
-    variable = <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> like v_x or v_wiggle
-  <em>xhi</em>,*yhi*,*zhi* arg = EDGE or constant or variable
-    EDGE = current hi edge of simulation box
-    constant = number like 50.0 or 100.3 (distance units)
-    variable = <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> like v_x or v_wiggle
+  EDGE = current lo edge of simulation box
+  constant = number like 0.0 or -30.0 (distance units)
+  variable = <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> like v_x or v_wiggle
+<em>xhi</em>,*yhi*,*zhi* arg = EDGE or constant or variable
+  EDGE = current hi edge of simulation box
+  constant = number like 50.0 or 100.3 (distance units)
+  variable = <a class="reference internal" href="variable.html"><em>equal-style variable</em></a> like v_x or v_wiggle
 </pre>
 <ul class="simple">
 <li>zero or more keyword/value pairs may be appended</li>
@@ -153,8 +153,8 @@
 </ul>
 <pre class="literal-block">
 <em>units</em> value = <em>lattice</em> or <em>box</em>
-    <em>lattice</em> = the wall position is defined in lattice units
-    <em>box</em> = the wall position is defined in simulation box units
+  <em>lattice</em> = the wall position is defined in lattice units
+  <em>box</em> = the wall position is defined in simulation box units
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/group.html b/doc/group.html
index 641c18c384..72c8d09872 100644
--- a/doc/group.html
+++ b/doc/group.html
@@ -137,32 +137,32 @@
 </ul>
 <pre class="literal-block">
 <em>delete</em> = no args
-  <em>clear</em> = no args
-  <em>region</em> args = region-ID
-  <em>type</em> or <em>id</em> or <em>molecule</em>
-    args = list of one or more atom types, atom IDs, or molecule IDs
-      any entry in list can be a sequence formatted as A:B or A:B:C where
-      A = starting index, B = ending index,
-      C = increment between indices, 1 if not specified
-    args = logical value
-      logical = &quot;&lt;&quot; or &quot;&lt;=&quot; or &quot;&gt;&quot; or &quot;&gt;=&quot; or &quot;==&quot; or &quot;!=&quot;
-      value = an atom type or atom ID or molecule ID (depending on <em>style</em>)
-    args = logical value1 value2
-      logical = &quot;&lt;&gt;&quot;
-      value1,value2 = atom types or atom IDs or molecule IDs (depending on <em>style</em>)
-  <em>variable</em> args = variable-name
-  <em>include</em> args = molecule
-    molecule = add atoms to group with same molecule ID as atoms already in group
-  <em>subtract</em> args = two or more group IDs
-  <em>union</em> args = one or more group IDs
-  <em>intersect</em> args = two or more group IDs
-  <em>dynamic</em> args = parent-ID keyword value ...
-    one or more keyword/value pairs may be appended
-    keyword = <em>region</em> or <em>var</em> or <em>every</em>
-      <em>region</em> value = region-ID
-      <em>var</em> value = name of variable
-      <em>every</em> value = N = update group every this many timesteps
-  <em>static</em> = no args
+<em>clear</em> = no args
+<em>region</em> args = region-ID
+<em>type</em> or <em>id</em> or <em>molecule</em>
+  args = list of one or more atom types, atom IDs, or molecule IDs
+    any entry in list can be a sequence formatted as A:B or A:B:C where
+    A = starting index, B = ending index,
+    C = increment between indices, 1 if not specified
+  args = logical value
+    logical = &quot;&lt;&quot; or &quot;&lt;=&quot; or &quot;&gt;&quot; or &quot;&gt;=&quot; or &quot;==&quot; or &quot;!=&quot;
+    value = an atom type or atom ID or molecule ID (depending on <em>style</em>)
+  args = logical value1 value2
+    logical = &quot;&lt;&gt;&quot;
+    value1,value2 = atom types or atom IDs or molecule IDs (depending on <em>style</em>)
+<em>variable</em> args = variable-name
+<em>include</em> args = molecule
+  molecule = add atoms to group with same molecule ID as atoms already in group
+<em>subtract</em> args = two or more group IDs
+<em>union</em> args = one or more group IDs
+<em>intersect</em> args = two or more group IDs
+<em>dynamic</em> args = parent-ID keyword value ...
+  one or more keyword/value pairs may be appended
+  keyword = <em>region</em> or <em>var</em> or <em>every</em>
+    <em>region</em> value = region-ID
+    <em>var</em> value = name of variable
+    <em>every</em> value = N = update group every this many timesteps
+<em>static</em> = no args
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/kspace_style.html b/doc/kspace_style.html
index 0f0e1dbdef..ee953b3841 100644
--- a/doc/kspace_style.html
+++ b/doc/kspace_style.html
@@ -136,43 +136,43 @@
 </ul>
 <pre class="literal-block">
 <em>none</em> value = none
-  <em>ewald</em> value = accuracy
-    accuracy = desired relative error in forces
-  <em>ewald/disp</em> value = accuracy
-    accuracy = desired relative error in forces
-  <em>ewald/omp</em> value = accuracy
-    accuracy = desired relative error in forces
-  <em>pppm</em> value = accuracy
-    accuracy = desired relative error in forces
-  <em>pppm/cg</em> value = accuracy (smallq)
-    accuracy = desired relative error in forces
-    smallq = cutoff for charges to be considered (optional) (charge units)
-  <em>pppm/disp</em> value = accuracy
-    accuracy = desired relative error in forces
-  <em>pppm/tip4p</em> value = accuracy
-    accuracy = desired relative error in forces
-  <em>pppm/disp/tip4p</em> value = accuracy
-    accuracy = desired relative error in forces
-  <em>pppm/gpu</em> value = accuracy
-    accuracy = desired relative error in forces
-  <em>pppm/omp</em> value = accuracy
-    accuracy = desired relative error in forces
-  <em>pppm/cg/omp</em> value = accuracy
-    accuracy = desired relative error in forces
-  <em>pppm/tip4p/omp</em> value = accuracy
-    accuracy = desired relative error in forces
-  <em>pppm/stagger</em> value = accuracy
-    accuracy = desired relative error in forces
-  <em>msm</em> value = accuracy
-    accuracy = desired relative error in forces
-  <em>msm/cg</em> value = accuracy (smallq)
-    accuracy = desired relative error in forces
-    smallq = cutoff for charges to be considered (optional) (charge units)
-  <em>msm/omp</em> value = accuracy
-    accuracy = desired relative error in forces
-  <em>msm/cg/omp</em> value = accuracy (smallq)
-    accuracy = desired relative error in forces
-    smallq = cutoff for charges to be considered (optional) (charge units)
+<em>ewald</em> value = accuracy
+  accuracy = desired relative error in forces
+<em>ewald/disp</em> value = accuracy
+  accuracy = desired relative error in forces
+<em>ewald/omp</em> value = accuracy
+  accuracy = desired relative error in forces
+<em>pppm</em> value = accuracy
+  accuracy = desired relative error in forces
+<em>pppm/cg</em> value = accuracy (smallq)
+  accuracy = desired relative error in forces
+  smallq = cutoff for charges to be considered (optional) (charge units)
+<em>pppm/disp</em> value = accuracy
+  accuracy = desired relative error in forces
+<em>pppm/tip4p</em> value = accuracy
+  accuracy = desired relative error in forces
+<em>pppm/disp/tip4p</em> value = accuracy
+  accuracy = desired relative error in forces
+<em>pppm/gpu</em> value = accuracy
+  accuracy = desired relative error in forces
+<em>pppm/omp</em> value = accuracy
+  accuracy = desired relative error in forces
+<em>pppm/cg/omp</em> value = accuracy
+  accuracy = desired relative error in forces
+<em>pppm/tip4p/omp</em> value = accuracy
+  accuracy = desired relative error in forces
+<em>pppm/stagger</em> value = accuracy
+  accuracy = desired relative error in forces
+<em>msm</em> value = accuracy
+  accuracy = desired relative error in forces
+<em>msm/cg</em> value = accuracy (smallq)
+  accuracy = desired relative error in forces
+  smallq = cutoff for charges to be considered (optional) (charge units)
+<em>msm/omp</em> value = accuracy
+  accuracy = desired relative error in forces
+<em>msm/cg/omp</em> value = accuracy (smallq)
+  accuracy = desired relative error in forces
+  smallq = cutoff for charges to be considered (optional) (charge units)
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/lattice.html b/doc/lattice.html
index 22bfda2176..9a7c8b7191 100644
--- a/doc/lattice.html
+++ b/doc/lattice.html
@@ -136,7 +136,7 @@
 <li>scale = scale factor between lattice and simulation box</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>scale = reduced density rho* (for LJ units)
-  scale = lattice constant in distance units (for all other units)
+scale = lattice constant in distance units (for all other units)
 </pre></div>
 </div>
 <ul class="simple">
@@ -145,16 +145,16 @@
 </ul>
 <pre class="literal-block">
 <em>origin</em> values = x y z
-    x,y,z = fractions of a unit cell (0 &lt;= x,y,z &lt; 1)
-  <em>orient</em> values = dim i j k
-    dim = <em>x</em> or <em>y</em> or <em>z</em>
-    i,j,k = integer lattice directions
-  <em>spacing</em> values = dx dy dz
-    dx,dy,dz = lattice spacings in the x,y,z box directions
-  <em>a1</em>,*a2*,*a3* values = x y z
-    x,y,z = primitive vector components that define unit cell
-  <em>basis</em> values = x y z
-    x,y,z = fractional coords of a basis atom (0 &lt;= x,y,z &lt; 1)
+  x,y,z = fractions of a unit cell (0 &lt;= x,y,z &lt; 1)
+<em>orient</em> values = dim i j k
+  dim = <em>x</em> or <em>y</em> or <em>z</em>
+  i,j,k = integer lattice directions
+<em>spacing</em> values = dx dy dz
+  dx,dy,dz = lattice spacings in the x,y,z box directions
+<em>a1</em>,*a2*,*a3* values = x y z
+  x,y,z = primitive vector components that define unit cell
+<em>basis</em> values = x y z
+  x,y,z = fractional coords of a basis atom (0 &lt;= x,y,z &lt; 1)
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/molecule.html b/doc/molecule.html
index 76ffe8d40d..fc5b4506e9 100644
--- a/doc/molecule.html
+++ b/doc/molecule.html
@@ -139,11 +139,11 @@
 </ul>
 <pre class="literal-block">
 <em>offset</em> values = toff boff aoff doff ioff
-    toff = offset to add to atom types
-    boff = offset to add to bond types
-    aoff = offset to add to angle types
-    doff = offset to add to dihedral types
-    ioff = offset to add to improper types
+  toff = offset to add to atom types
+  boff = offset to add to bond types
+  aoff = offset to add to angle types
+  doff = offset to add to dihedral types
+  ioff = offset to add to improper types
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/neb.html b/doc/neb.html
index 263cd66f5c..45631fe49e 100644
--- a/doc/neb.html
+++ b/doc/neb.html
@@ -141,12 +141,12 @@
 </ul>
 <pre class="literal-block">
 <em>final</em> arg = filename
-    filename = file with initial coords for final replica
-      coords for intermediate replicas are linearly interpolated between first and last replica
-  <em>each</em> arg = filename
-    filename = unique filename for each replica (except first) with its initial coords
-  <em>none</em> arg = no argument
-    all replicas assumed to already have their initial coords
+  filename = file with initial coords for final replica
+    coords for intermediate replicas are linearly interpolated between first and last replica
+<em>each</em> arg = filename
+  filename = unique filename for each replica (except first) with its initial coords
+<em>none</em> arg = no argument
+  all replicas assumed to already have their initial coords
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/package.html b/doc/package.html
index 620ce5c359..8e2b6375b7 100644
--- a/doc/package.html
+++ b/doc/package.html
@@ -137,90 +137,90 @@
 </ul>
 <pre class="literal-block">
 <em>cuda</em> args = Ngpu keyword value ...
-    Ngpu = # of GPUs per node
-    zero or more keyword/value pairs may be appended
-    keywords = <em>newton</em> or <em>gpuID</em> or <em>timing</em> or <em>test</em> or <em>thread</em>
-      <em>newton</em> = <em>off</em> or <em>on</em>
-        off = set Newton pairwise and bonded flags off (default)
-        on = set Newton pairwise and bonded flags on
-      <em>gpuID</em> values = gpu1 .. gpuN
-        gpu1 .. gpuN = IDs of the Ngpu GPUs to use
-      <em>timing</em> values = none
-      <em>test</em> values = id
-        id = atom-ID of a test particle
-      <em>thread</em> = auto or tpa or bpa
-        auto = test whether tpa or bpa is faster
-        tpa = one thread per atom
-        bpa = one block per atom
-  <em>gpu</em> args = Ngpu keyword value ...
-    Ngpu = # of GPUs per node
-    zero or more keyword/value pairs may be appended
-    keywords = <em>neigh</em> or <em>newton</em> or <em>binsize</em> or <em>split</em> or <em>gpuID</em> or <em>tpa</em> or <em>device</em>
-      <em>neigh</em> value = <em>yes</em> or <em>no</em>
-        yes = neighbor list build on GPU (default)
-        no = neighbor list build on CPU
-      <em>newton</em> = <em>off</em> or <em>on</em>
-        off = set Newton pairwise flag off (default and required)
-        on = set Newton pairwise flag on (currently not allowed)
-      <em>binsize</em> value = size
-        size = bin size for neighbor list construction (distance units)
-      <em>split</em> = fraction
-        fraction = fraction of atoms assigned to GPU (default = 1.0)
-      <em>gpuID</em> values = first last
-        first = ID of first GPU to be used on each node
-        last = ID of last GPU to be used on each node
-      <em>tpa</em> value = Nthreads
-        Nthreads = # of GPU threads used per atom
-      <em>device</em> value = device_type
-        device_type = <em>kepler</em> or <em>fermi</em> or <em>cypress</em> or <em>generic</em>
-  <em>intel</em> args = NPhi keyword value ...
-    Nphi = # of coprocessors per node
-    zero or more keyword/value pairs may be appended
-    keywords = <em>omp</em> or <em>mode</em> or <em>balance</em> or <em>ghost</em> or <em>tpc</em> or <em>tptask</em> or <em>no_affinity</em>
-      <em>omp</em> value = Nthreads
-        Nthreads = number of OpenMP threads to use on CPU (default = 0)
-      <em>mode</em> value = <em>single</em> or <em>mixed</em> or <em>double</em>
-        single = perform force calculations in single precision
-        mixed = perform force calculations in mixed precision
-        double = perform force calculations in double precision
-      <em>balance</em> value = split
-        split = fraction of work to offload to coprocessor, -1 for dynamic
-      <em>ghost</em> value = <em>yes</em> or <em>no</em>
-        yes = include ghost atoms for offload
-        no = do not include ghost atoms for offload
-      <em>tpc</em> value = Ntpc
-        Ntpc = max number of coprocessor threads per coprocessor core (default = 4)
-      <em>tptask</em> value = Ntptask
-        Ntptask = max number of coprocessor threads per MPI task (default = 240)
-      <em>no_affinity</em> values = none
-  <em>kokkos</em> args = keyword value ...
-    zero or more keyword/value pairs may be appended
-    keywords = <em>neigh</em> or <em>newton</em> or <em>binsize</em> or <em>comm</em> or <em>comm/exchange</em> or <em>comm/forward</em>
-      <em>neigh</em> value = <em>full</em> or <em>half/thread</em> or <em>half</em> or <em>n2</em> or <em>full/cluster</em>
-        full = full neighbor list
-        half/thread = half neighbor list built in thread-safe manner
-        half = half neighbor list, not thread-safe, only use when 1 thread/MPI task
-        n2 = non-binning neighbor list build, O(N^2) algorithm
-        full/cluster = full neighbor list with clustered groups of atoms
-      <em>newton</em> = <em>off</em> or <em>on</em>
-        off = set Newton pairwise and bonded flags off (default)
-        on = set Newton pairwise and bonded flags on
-      <em>binsize</em> value = size
-        size = bin size for neighbor list construction (distance units)
-      <em>comm</em> value = <em>no</em> or <em>host</em> or <em>device</em>
-        use value for both comm/exchange and comm/forward
-      <em>comm/exchange</em> value = <em>no</em> or <em>host</em> or <em>device</em>
-      <em>comm/forward</em> value = <em>no</em> or <em>host</em> or <em>device</em>
-        no = perform communication pack/unpack in non-KOKKOS mode
-        host = perform pack/unpack on host (e.g. with OpenMP threading)
-        device = perform pack/unpack on device (e.g. on GPU)
-  <em>omp</em> args = Nthreads keyword value ...
-    Nthread = # of OpenMP threads to associate with each MPI process
-    zero or more keyword/value pairs may be appended
-    keywords = <em>neigh</em>
-      <em>neigh</em> value = <em>yes</em> or <em>no</em>
-        yes = threaded neighbor list build (default)
-        no = non-threaded neighbor list build
+  Ngpu = # of GPUs per node
+  zero or more keyword/value pairs may be appended
+  keywords = <em>newton</em> or <em>gpuID</em> or <em>timing</em> or <em>test</em> or <em>thread</em>
+    <em>newton</em> = <em>off</em> or <em>on</em>
+      off = set Newton pairwise and bonded flags off (default)
+      on = set Newton pairwise and bonded flags on
+    <em>gpuID</em> values = gpu1 .. gpuN
+      gpu1 .. gpuN = IDs of the Ngpu GPUs to use
+    <em>timing</em> values = none
+    <em>test</em> values = id
+      id = atom-ID of a test particle
+    <em>thread</em> = auto or tpa or bpa
+      auto = test whether tpa or bpa is faster
+      tpa = one thread per atom
+      bpa = one block per atom
+<em>gpu</em> args = Ngpu keyword value ...
+  Ngpu = # of GPUs per node
+  zero or more keyword/value pairs may be appended
+  keywords = <em>neigh</em> or <em>newton</em> or <em>binsize</em> or <em>split</em> or <em>gpuID</em> or <em>tpa</em> or <em>device</em>
+    <em>neigh</em> value = <em>yes</em> or <em>no</em>
+      yes = neighbor list build on GPU (default)
+      no = neighbor list build on CPU
+    <em>newton</em> = <em>off</em> or <em>on</em>
+      off = set Newton pairwise flag off (default and required)
+      on = set Newton pairwise flag on (currently not allowed)
+    <em>binsize</em> value = size
+      size = bin size for neighbor list construction (distance units)
+    <em>split</em> = fraction
+      fraction = fraction of atoms assigned to GPU (default = 1.0)
+    <em>gpuID</em> values = first last
+      first = ID of first GPU to be used on each node
+      last = ID of last GPU to be used on each node
+    <em>tpa</em> value = Nthreads
+      Nthreads = # of GPU threads used per atom
+    <em>device</em> value = device_type
+      device_type = <em>kepler</em> or <em>fermi</em> or <em>cypress</em> or <em>generic</em>
+<em>intel</em> args = NPhi keyword value ...
+  Nphi = # of coprocessors per node
+  zero or more keyword/value pairs may be appended
+  keywords = <em>omp</em> or <em>mode</em> or <em>balance</em> or <em>ghost</em> or <em>tpc</em> or <em>tptask</em> or <em>no_affinity</em>
+    <em>omp</em> value = Nthreads
+      Nthreads = number of OpenMP threads to use on CPU (default = 0)
+    <em>mode</em> value = <em>single</em> or <em>mixed</em> or <em>double</em>
+      single = perform force calculations in single precision
+      mixed = perform force calculations in mixed precision
+      double = perform force calculations in double precision
+    <em>balance</em> value = split
+      split = fraction of work to offload to coprocessor, -1 for dynamic
+    <em>ghost</em> value = <em>yes</em> or <em>no</em>
+      yes = include ghost atoms for offload
+      no = do not include ghost atoms for offload
+    <em>tpc</em> value = Ntpc
+      Ntpc = max number of coprocessor threads per coprocessor core (default = 4)
+    <em>tptask</em> value = Ntptask
+      Ntptask = max number of coprocessor threads per MPI task (default = 240)
+    <em>no_affinity</em> values = none
+<em>kokkos</em> args = keyword value ...
+  zero or more keyword/value pairs may be appended
+  keywords = <em>neigh</em> or <em>newton</em> or <em>binsize</em> or <em>comm</em> or <em>comm/exchange</em> or <em>comm/forward</em>
+    <em>neigh</em> value = <em>full</em> or <em>half/thread</em> or <em>half</em> or <em>n2</em> or <em>full/cluster</em>
+      full = full neighbor list
+      half/thread = half neighbor list built in thread-safe manner
+      half = half neighbor list, not thread-safe, only use when 1 thread/MPI task
+      n2 = non-binning neighbor list build, O(N^2) algorithm
+      full/cluster = full neighbor list with clustered groups of atoms
+    <em>newton</em> = <em>off</em> or <em>on</em>
+      off = set Newton pairwise and bonded flags off (default)
+      on = set Newton pairwise and bonded flags on
+    <em>binsize</em> value = size
+      size = bin size for neighbor list construction (distance units)
+    <em>comm</em> value = <em>no</em> or <em>host</em> or <em>device</em>
+      use value for both comm/exchange and comm/forward
+    <em>comm/exchange</em> value = <em>no</em> or <em>host</em> or <em>device</em>
+    <em>comm/forward</em> value = <em>no</em> or <em>host</em> or <em>device</em>
+      no = perform communication pack/unpack in non-KOKKOS mode
+      host = perform pack/unpack on host (e.g. with OpenMP threading)
+      device = perform pack/unpack on device (e.g. on GPU)
+<em>omp</em> args = Nthreads keyword value ...
+  Nthread = # of OpenMP threads to associate with each MPI process
+  zero or more keyword/value pairs may be appended
+  keywords = <em>neigh</em>
+    <em>neigh</em> value = <em>yes</em> or <em>no</em>
+      yes = threaded neighbor list build (default)
+      no = non-threaded neighbor list build
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/pair_awpmd.html b/doc/pair_awpmd.html
index 99fd54347c..84513ee995 100644
--- a/doc/pair_awpmd.html
+++ b/doc/pair_awpmd.html
@@ -138,18 +138,18 @@
 </ul>
 <pre class="literal-block">
 <em>hartree</em> value = none
-  <em>dproduct</em> value = none
-  <em>uhf</em> value = none
-  <em>free</em> value = none
-  <em>pbc</em> value = Plen
-    Plen = periodic width of electron = -1 or positive value (distance units)
-  <em>fix</em> value = Flen
-    Flen = fixed width of electron = -1 or positive value (distance units)
-  <em>harm</em> value = width
-    width = harmonic width constraint
-  <em>ermscale</em> value = factor
-    factor = scaling between electron mass and width variable mass
-  <em>flex_press</em> value = none
+<em>dproduct</em> value = none
+<em>uhf</em> value = none
+<em>free</em> value = none
+<em>pbc</em> value = Plen
+  Plen = periodic width of electron = -1 or positive value (distance units)
+<em>fix</em> value = Flen
+  Flen = fixed width of electron = -1 or positive value (distance units)
+<em>harm</em> value = width
+  width = harmonic width constraint
+<em>ermscale</em> value = factor
+  factor = scaling between electron mass and width variable mass
+<em>flex_press</em> value = none
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/pair_born.html b/doc/pair_born.html
index 24cf823b69..8628ab51b1 100644
--- a/doc/pair_born.html
+++ b/doc/pair_born.html
@@ -173,17 +173,17 @@
 </ul>
 <pre class="literal-block">
 <em>born</em> args = cutoff
-    cutoff = global cutoff for non-Coulombic interactions (distance units)
-  <em>born/coul/long</em> or <em>born/coul/long/cs</em> args = cutoff (cutoff2)
-    cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>born/coul/msm</em> args = cutoff (cutoff2)
-    cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>born/coul/wolf</em> args = alpha cutoff (cutoff2)
-    alpha = damping parameter (inverse distance units)
-    cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
+  cutoff = global cutoff for non-Coulombic interactions (distance units)
+<em>born/coul/long</em> or <em>born/coul/long/cs</em> args = cutoff (cutoff2)
+  cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
+  cutoff2 = global cutoff for Coulombic (optional) (distance units)
+<em>born/coul/msm</em> args = cutoff (cutoff2)
+  cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
+  cutoff2 = global cutoff for Coulombic (optional) (distance units)
+<em>born/coul/wolf</em> args = alpha cutoff (cutoff2)
+  alpha = damping parameter (inverse distance units)
+  cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
+  cutoff2 = global cutoff for Coulombic (optional) (distance units)
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/pair_buck.html b/doc/pair_buck.html
index 5804523f49..f93499e8bb 100644
--- a/doc/pair_buck.html
+++ b/doc/pair_buck.html
@@ -188,16 +188,16 @@
 </ul>
 <pre class="literal-block">
 <em>buck</em> args = cutoff
-    cutoff = global cutoff for Buckingham interactions (distance units)
-  <em>buck/coul/cut</em> args = cutoff (cutoff2)
-    cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>buck/coul/long</em> or <em>buck/coul/long/cs</em> args = cutoff (cutoff2)
-    cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>buck/coul/msm</em> args = cutoff (cutoff2)
-    cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
+  cutoff = global cutoff for Buckingham interactions (distance units)
+<em>buck/coul/cut</em> args = cutoff (cutoff2)
+  cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
+  cutoff2 = global cutoff for Coulombic (optional) (distance units)
+<em>buck/coul/long</em> or <em>buck/coul/long/cs</em> args = cutoff (cutoff2)
+  cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
+  cutoff2 = global cutoff for Coulombic (optional) (distance units)
+<em>buck/coul/msm</em> args = cutoff (cutoff2)
+  cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
+  cutoff2 = global cutoff for Coulombic (optional) (distance units)
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/pair_buck_long.html b/doc/pair_buck_long.html
index 1b31e64a84..b3e9a9d1af 100644
--- a/doc/pair_buck_long.html
+++ b/doc/pair_buck_long.html
@@ -139,14 +139,14 @@
 </ul>
 <pre class="literal-block">
 <em>long</em> = use Kspace long-range summation for the dispersion term 1/r^6
-  <em>cut</em> = use a cutoff
+<em>cut</em> = use a cutoff
 </pre>
 <ul class="simple">
 <li>flag_coul = <em>long</em> or <em>off</em></li>
 </ul>
 <pre class="literal-block">
 <em>long</em> = use Kspace long-range summation for the Coulombic term 1/r
-  <em>off</em> = omit the Coulombic term
+<em>off</em> = omit the Coulombic term
 </pre>
 <ul class="simple">
 <li>cutoff = global cutoff for Buckingham (and Coulombic if only 1 cutoff) (distance units)</li>
diff --git a/doc/pair_charmm.html b/doc/pair_charmm.html
index b4689df222..637c3df5b0 100644
--- a/doc/pair_charmm.html
+++ b/doc/pair_charmm.html
@@ -176,17 +176,17 @@
 </ul>
 <pre class="literal-block">
 <em>lj/charmm/coul/charmm</em> args = inner outer (inner2) (outer2)
-    inner, outer = global switching cutoffs for Lennard Jones (and Coulombic if only 2 args)
-    inner2, outer2 = global switching cutoffs for Coulombic (optional)
-  <em>lj/charmm/coul/charmm/implicit</em> args = inner outer (inner2) (outer2)
-    inner, outer = global switching cutoffs for LJ (and Coulombic if only 2 args)
-    inner2, outer2 = global switching cutoffs for Coulombic (optional)
-  <em>lj/charmm/coul/long</em> args = inner outer (cutoff)
-    inner, outer = global switching cutoffs for LJ (and Coulombic if only 2 args)
-    cutoff = global cutoff for Coulombic (optional, outer is Coulombic cutoff if only 2 args)
-  <em>lj/charmm/coul/msm</em> args = inner outer (cutoff)
-    inner, outer = global switching cutoffs for LJ (and Coulombic if only 2 args)
-    cutoff = global cutoff for Coulombic (optional, outer is Coulombic cutoff if only 2 args)
+  inner, outer = global switching cutoffs for Lennard Jones (and Coulombic if only 2 args)
+  inner2, outer2 = global switching cutoffs for Coulombic (optional)
+<em>lj/charmm/coul/charmm/implicit</em> args = inner outer (inner2) (outer2)
+  inner, outer = global switching cutoffs for LJ (and Coulombic if only 2 args)
+  inner2, outer2 = global switching cutoffs for Coulombic (optional)
+<em>lj/charmm/coul/long</em> args = inner outer (cutoff)
+  inner, outer = global switching cutoffs for LJ (and Coulombic if only 2 args)
+  cutoff = global cutoff for Coulombic (optional, outer is Coulombic cutoff if only 2 args)
+<em>lj/charmm/coul/msm</em> args = inner outer (cutoff)
+  inner, outer = global switching cutoffs for LJ (and Coulombic if only 2 args)
+  cutoff = global cutoff for Coulombic (optional, outer is Coulombic cutoff if only 2 args)
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/pair_class2.html b/doc/pair_class2.html
index 878fac51ca..2f8318c9aa 100644
--- a/doc/pair_class2.html
+++ b/doc/pair_class2.html
@@ -176,13 +176,13 @@
 </ul>
 <pre class="literal-block">
 <em>lj/class2</em> args = cutoff
-    cutoff = global cutoff for class 2 interactions (distance units)
-  <em>lj/class2/coul/cut</em> args = cutoff (cutoff2)
-    cutoff = global cutoff for class 2 (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>lj/class2/coul/long</em> args = cutoff (cutoff2)
-    cutoff = global cutoff for class 2 (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
+  cutoff = global cutoff for class 2 interactions (distance units)
+<em>lj/class2/coul/cut</em> args = cutoff (cutoff2)
+  cutoff = global cutoff for class 2 (and Coulombic if only 1 arg) (distance units)
+  cutoff2 = global cutoff for Coulombic (optional) (distance units)
+<em>lj/class2/coul/long</em> args = cutoff (cutoff2)
+  cutoff = global cutoff for class 2 (and Coulombic if only 1 arg) (distance units)
+  cutoff2 = global cutoff for Coulombic (optional) (distance units)
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/pair_cs.html b/doc/pair_cs.html
index 247773cd8f..c0f8d88cd3 100644
--- a/doc/pair_cs.html
+++ b/doc/pair_cs.html
@@ -140,11 +140,11 @@
 </ul>
 <pre class="literal-block">
 <em>born/coul/long/cs</em> args = cutoff (cutoff2)
-    cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>buck/coul/long/cs</em> args = cutoff (cutoff2)
-    cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
+  cutoff = global cutoff for non-Coulombic (and Coulombic if only 1 arg) (distance units)
+  cutoff2 = global cutoff for Coulombic (optional) (distance units)
+<em>buck/coul/long/cs</em> args = cutoff (cutoff2)
+  cutoff = global cutoff for Buckingham (and Coulombic if only 1 arg) (distance units)
+  cutoff2 = global cutoff for Coulombic (optional) (distance units)
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/pair_dipole.html b/doc/pair_dipole.html
index 20e689001a..49c8efb8d3 100644
--- a/doc/pair_dipole.html
+++ b/doc/pair_dipole.html
@@ -162,15 +162,15 @@ pair_style lj/long/dipole/long flag_lj flag_coul cutoff (cutoff2)
 </ul>
 <pre class="literal-block">
 <em>long</em> = use long-range damping on dispersion 1/r^6 term
-  <em>cut</em> = use a cutoff on dispersion 1/r^6 term
-  <em>off</em> = omit disperion 1/r^6 term entirely
+<em>cut</em> = use a cutoff on dispersion 1/r^6 term
+<em>off</em> = omit disperion 1/r^6 term entirely
 </pre>
 <ul class="simple">
 <li>flag_coul = <em>long</em> or <em>off</em></li>
 </ul>
 <pre class="literal-block">
 <em>long</em> = use long-range damping on Coulombic 1/r and point-dipole terms
-  <em>off</em> = omit Coulombic and point-dipole terms entirely
+<em>off</em> = omit Coulombic and point-dipole terms entirely
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/pair_gromacs.html b/doc/pair_gromacs.html
index eb8f3d242d..fe0c2e9f90 100644
--- a/doc/pair_gromacs.html
+++ b/doc/pair_gromacs.html
@@ -155,10 +155,10 @@
 </ul>
 <pre class="literal-block">
 <em>lj/gromacs</em> args = inner outer
-    inner, outer = global switching cutoffs for Lennard Jones
-  <em>lj/gromacs/coul/gromacs</em> args = inner outer (inner2) (outer2)
-    inner, outer = global switching cutoffs for Lennard Jones (and Coulombic if only 2 args)
-    inner2, outer2 = global switching cutoffs for Coulombic (optional)
+  inner, outer = global switching cutoffs for Lennard Jones
+<em>lj/gromacs/coul/gromacs</em> args = inner outer (inner2) (outer2)
+  inner, outer = global switching cutoffs for Lennard Jones (and Coulombic if only 2 args)
+  inner2, outer2 = global switching cutoffs for Coulombic (optional)
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/pair_list.html b/doc/pair_list.html
index 85a3edbf00..237fef4e54 100644
--- a/doc/pair_list.html
+++ b/doc/pair_list.html
@@ -170,10 +170,10 @@ Morse and a harmonic potential.</p>
 <li>line syntax: <em>ID1 ID2 style coeffs cutoff</em></li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>ID1 = atom ID of first atom
-  ID2 = atom ID of second atom
-  style = style of interaction
-  coeffs = list of coeffs
-  cutoff = cutoff for interaction (optional)
+ID2 = atom ID of second atom
+style = style of interaction
+coeffs = list of coeffs
+cutoff = cutoff for interaction (optional)
 </pre></div>
 </div>
 <p>The cutoff parameter is optional. If not specified, the global cutoff
diff --git a/doc/pair_lj.html b/doc/pair_lj.html
index 7101fd7f99..977c5eb706 100644
--- a/doc/pair_lj.html
+++ b/doc/pair_lj.html
@@ -236,36 +236,36 @@
 </ul>
 <pre class="literal-block">
 <em>lj/cut</em> args = cutoff
-    cutoff = global cutoff for Lennard Jones interactions (distance units)
-  <em>lj/cut/coul/cut</em> args = cutoff (cutoff2)
-    cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>lj/cut/coul/debye</em> args = kappa cutoff (cutoff2)
-    kappa = inverse of the Debye length (inverse distance units)
-    cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>lj/cut/coul/dsf</em> args = alpha cutoff (cutoff2)
-    alpha = damping parameter (inverse distance units)
-    cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (distance units)
-  <em>lj/cut/coul/long</em> args = cutoff (cutoff2)
-    cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>lj/cut/coul/msm</em> args = cutoff (cutoff2)
-    cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>lj/cut/tip4p/cut</em> args = otype htype btype atype qdist cutoff (cutoff2)
-    otype,htype = atom types for TIP4P O and H
-    btype,atype = bond and angle types for TIP4P waters
-    qdist = distance from O atom to massless charge (distance units)
-    cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>lj/cut/tip4p/long</em> args = otype htype btype atype qdist cutoff (cutoff2)
-    otype,htype = atom types for TIP4P O and H
-    btype,atype = bond and angle types for TIP4P waters
-    qdist = distance from O atom to massless charge (distance units)
-    cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
+  cutoff = global cutoff for Lennard Jones interactions (distance units)
+<em>lj/cut/coul/cut</em> args = cutoff (cutoff2)
+  cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
+  cutoff2 = global cutoff for Coulombic (optional) (distance units)
+<em>lj/cut/coul/debye</em> args = kappa cutoff (cutoff2)
+  kappa = inverse of the Debye length (inverse distance units)
+  cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
+  cutoff2 = global cutoff for Coulombic (optional) (distance units)
+<em>lj/cut/coul/dsf</em> args = alpha cutoff (cutoff2)
+  alpha = damping parameter (inverse distance units)
+  cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
+  cutoff2 = global cutoff for Coulombic (distance units)
+<em>lj/cut/coul/long</em> args = cutoff (cutoff2)
+  cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
+  cutoff2 = global cutoff for Coulombic (optional) (distance units)
+<em>lj/cut/coul/msm</em> args = cutoff (cutoff2)
+  cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
+  cutoff2 = global cutoff for Coulombic (optional) (distance units)
+<em>lj/cut/tip4p/cut</em> args = otype htype btype atype qdist cutoff (cutoff2)
+  otype,htype = atom types for TIP4P O and H
+  btype,atype = bond and angle types for TIP4P waters
+  qdist = distance from O atom to massless charge (distance units)
+  cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
+  cutoff2 = global cutoff for Coulombic (optional) (distance units)
+<em>lj/cut/tip4p/long</em> args = otype htype btype atype qdist cutoff (cutoff2)
+  otype,htype = atom types for TIP4P O and H
+  btype,atype = bond and angle types for TIP4P waters
+  qdist = distance from O atom to massless charge (distance units)
+  cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
+  cutoff2 = global cutoff for Coulombic (optional) (distance units)
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/pair_lj_long.html b/doc/pair_lj_long.html
index 45faf1283b..827c1b8d9f 100644
--- a/doc/pair_lj_long.html
+++ b/doc/pair_lj_long.html
@@ -146,27 +146,27 @@
 </ul>
 <pre class="literal-block">
 <em>lj/long/coul/long</em> args = flag_lj flag_coul cutoff (cutoff2)
-    flag_lj = <em>long</em> or <em>cut</em> or <em>off</em>
-      <em>long</em> = use Kspace long-range summation for dispersion 1/r^6 term
-      <em>cut</em> = use a cutoff on dispersion 1/r^6 term
-      <em>off</em> = omit disperion 1/r^6 term entirely
-    flag_coul = <em>long</em> or <em>off</em>
-      <em>long</em> = use Kspace long-range summation for Coulombic 1/r term
-      <em>off</em> = omit Coulombic term
-    cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>lj/long/tip4p/long</em> args = flag_lj flag_coul otype htype btype atype qdist cutoff (cutoff2)
-    flag_lj = <em>long</em> or <em>cut</em>
-      <em>long</em> = use Kspace long-range summation for dispersion 1/r^6 term
-      <em>cut</em> = use a cutoff
-    flag_coul = <em>long</em> or <em>off</em>
-      <em>long</em> = use Kspace long-range summation for Coulombic 1/r term
-      <em>off</em> = omit Coulombic term
-    otype,htype = atom types for TIP4P O and H
-    btype,atype = bond and angle types for TIP4P waters
-    qdist = distance from O atom to massless charge (distance units)
-    cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
+  flag_lj = <em>long</em> or <em>cut</em> or <em>off</em>
+    <em>long</em> = use Kspace long-range summation for dispersion 1/r^6 term
+    <em>cut</em> = use a cutoff on dispersion 1/r^6 term
+    <em>off</em> = omit disperion 1/r^6 term entirely
+  flag_coul = <em>long</em> or <em>off</em>
+    <em>long</em> = use Kspace long-range summation for Coulombic 1/r term
+    <em>off</em> = omit Coulombic term
+  cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
+  cutoff2 = global cutoff for Coulombic (optional) (distance units)
+<em>lj/long/tip4p/long</em> args = flag_lj flag_coul otype htype btype atype qdist cutoff (cutoff2)
+  flag_lj = <em>long</em> or <em>cut</em>
+    <em>long</em> = use Kspace long-range summation for dispersion 1/r^6 term
+    <em>cut</em> = use a cutoff
+  flag_coul = <em>long</em> or <em>off</em>
+    <em>long</em> = use Kspace long-range summation for Coulombic 1/r term
+    <em>off</em> = omit Coulombic term
+  otype,htype = atom types for TIP4P O and H
+  btype,atype = bond and angle types for TIP4P waters
+  qdist = distance from O atom to massless charge (distance units)
+  cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
+  cutoff2 = global cutoff for Coulombic (optional) (distance units)
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/pair_lj_soft.html b/doc/pair_lj_soft.html
index 168b97ea82..4cfcce07d1 100644
--- a/doc/pair_lj_soft.html
+++ b/doc/pair_lj_soft.html
@@ -182,39 +182,39 @@
 </ul>
 <pre class="literal-block">
 <em>lj/cut/soft</em> args = n alpha_lj cutoff
-    n, alpha_LJ = parameters of soft-core potential
-    cutoff = global cutoff for Lennard-Jones interactions (distance units)
-  <em>lj/cut/coul/cut/soft</em> args = n alpha_LJ alpha_C cutoff (cutoff2)
-    n, alpha_LJ, alpha_C = parameters of soft-core potential
-    cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>lj/cut/coul/long/soft</em> args = n alpha_LJ alpha_C cutoff
-    n, alpha_LJ, alpha_C = parameters of the soft-core potential
-    cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>lj/cut/tip4p/long/soft</em> args = otype htype btype atype qdist n alpha_LJ alpha_C cutoff (cutoff2)
-    otype,htype = atom types for TIP4P O and H
-    btype,atype = bond and angle types for TIP4P waters
-    qdist = distance from O atom to massless charge (distance units)
-    n, alpha_LJ, alpha_C = parameters of the soft-core potential
-    cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>lj/charmm/coul/long/soft</em> args = n alpha_LJ alpha_C inner outer (cutoff)
-    n, alpha_LJ, alpha_C = parameters of the soft-core potential
-    inner, outer = global switching cutoffs for LJ (and Coulombic if only 5 args)
-    cutoff = global cutoff for Coulombic (optional, outer is Coulombic cutoff if only 5 args)
-  <em>coul/cut/soft</em> args = n alpha_C cutoff
-    n, alpha_C = parameters of the soft-core potential
-    cutoff = global cutoff for Coulomb interactions (distance units)
-  <em>coul/long/soft</em> args = n alpha_C cutoff
-    n, alpha_C = parameters of the soft-core potential
-    cutoff = global cutoff for Coulomb interactions (distance units)
-  <em>tip4p/long/soft</em> args = otype htype btype atype qdist n alpha_C cutoff
-    otype,htype = atom types for TIP4P O and H
-    btype,atype = bond and angle types for TIP4P waters
-    qdist = distance from O atom to massless charge (distance units)
-    n, alpha_C = parameters of the soft-core potential
-    cutoff = global cutoff for Coulomb interactions (distance units)
+  n, alpha_LJ = parameters of soft-core potential
+  cutoff = global cutoff for Lennard-Jones interactions (distance units)
+<em>lj/cut/coul/cut/soft</em> args = n alpha_LJ alpha_C cutoff (cutoff2)
+  n, alpha_LJ, alpha_C = parameters of soft-core potential
+  cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
+  cutoff2 = global cutoff for Coulombic (optional) (distance units)
+<em>lj/cut/coul/long/soft</em> args = n alpha_LJ alpha_C cutoff
+  n, alpha_LJ, alpha_C = parameters of the soft-core potential
+  cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
+  cutoff2 = global cutoff for Coulombic (optional) (distance units)
+<em>lj/cut/tip4p/long/soft</em> args = otype htype btype atype qdist n alpha_LJ alpha_C cutoff (cutoff2)
+  otype,htype = atom types for TIP4P O and H
+  btype,atype = bond and angle types for TIP4P waters
+  qdist = distance from O atom to massless charge (distance units)
+  n, alpha_LJ, alpha_C = parameters of the soft-core potential
+  cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
+  cutoff2 = global cutoff for Coulombic (optional) (distance units)
+<em>lj/charmm/coul/long/soft</em> args = n alpha_LJ alpha_C inner outer (cutoff)
+  n, alpha_LJ, alpha_C = parameters of the soft-core potential
+  inner, outer = global switching cutoffs for LJ (and Coulombic if only 5 args)
+  cutoff = global cutoff for Coulombic (optional, outer is Coulombic cutoff if only 5 args)
+<em>coul/cut/soft</em> args = n alpha_C cutoff
+  n, alpha_C = parameters of the soft-core potential
+  cutoff = global cutoff for Coulomb interactions (distance units)
+<em>coul/long/soft</em> args = n alpha_C cutoff
+  n, alpha_C = parameters of the soft-core potential
+  cutoff = global cutoff for Coulomb interactions (distance units)
+<em>tip4p/long/soft</em> args = otype htype btype atype qdist n alpha_C cutoff
+  otype,htype = atom types for TIP4P O and H
+  btype,atype = bond and angle types for TIP4P waters
+  qdist = distance from O atom to massless charge (distance units)
+  n, alpha_C = parameters of the soft-core potential
+  cutoff = global cutoff for Coulomb interactions (distance units)
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/pair_meam.html b/doc/pair_meam.html
index 6899a0e485..295fe5fbaf 100644
--- a/doc/pair_meam.html
+++ b/doc/pair_meam.html
@@ -250,12 +250,12 @@ background density (see e.g. equation 4.5 in <a class="reference internal" href=
 is typically 1.0 for single-element systems.  The ibar parameter
 selects the form of the function G(Gamma) used to compute the electron
 density; options are</p>
-<div class="highlight-python"><div class="highlight"><pre>0 =&gt; G = sqrt(1+Gamma)
-   1 =&gt; G = exp(Gamma/2)
-   2 =&gt; not implemented
-   3 =&gt; G = 2/(1+exp(-Gamma))
-   4 =&gt; G = sqrt(1+Gamma)
-  -5 =&gt; G = +-sqrt(abs(1+Gamma))
+<div class="highlight-python"><div class="highlight"><pre> 0 =&gt; G = sqrt(1+Gamma)
+ 1 =&gt; G = exp(Gamma/2)
+ 2 =&gt; not implemented
+ 3 =&gt; G = 2/(1+exp(-Gamma))
+ 4 =&gt; G = sqrt(1+Gamma)
+-5 =&gt; G = +-sqrt(abs(1+Gamma))
 </pre></div>
 </div>
 <p>If used, the MEAM parameter file contains settings that override or
diff --git a/doc/pair_modify.html b/doc/pair_modify.html
index 1bf713ad94..df61d1d294 100644
--- a/doc/pair_modify.html
+++ b/doc/pair_modify.html
@@ -137,23 +137,23 @@
 </ul>
 <pre class="literal-block">
 <em>pair</em> values = sub-style N special which w1 wt2 wt3
-    sub-style = sub-style of <a class="reference internal" href="pair_hybrid.html"><em>pair hybrid</em></a>
-    N = which instance of sub-style (only if sub-style is used multiple times)
-  <em>special</em> values = flavor w1 w2 w3
-    flavor = <em>lj/coul</em> or <em>lj</em> or <em>coul</em>
-    w1,w2,w3 = weights from 0.0 to 1.0 inclusive
-  <em>mix</em> value = <em>geometric</em> or <em>arithmetic</em> or <em>sixthpower</em>
-  <em>shift</em> value = <em>yes</em> or <em>no</em>
-  <em>table</em> value = N
-    2^N = # of values in table
-  <em>table/disp</em> value = N
-    2^N = # of values in table
-  <em>tabinner</em> value = cutoff
-    cutoff = inner cutoff at which to begin table (distance units)
-  <em>tabinner/disp</em> value = cutoff
-    cutoff = inner cutoff at which to begin table (distance units)
-  <em>tail</em> value = <em>yes</em> or <em>no</em>
-  <em>compute</em> value = <em>yes</em> or <em>no</em>
+  sub-style = sub-style of <a class="reference internal" href="pair_hybrid.html"><em>pair hybrid</em></a>
+  N = which instance of sub-style (only if sub-style is used multiple times)
+<em>special</em> values = flavor w1 w2 w3
+  flavor = <em>lj/coul</em> or <em>lj</em> or <em>coul</em>
+  w1,w2,w3 = weights from 0.0 to 1.0 inclusive
+<em>mix</em> value = <em>geometric</em> or <em>arithmetic</em> or <em>sixthpower</em>
+<em>shift</em> value = <em>yes</em> or <em>no</em>
+<em>table</em> value = N
+  2^N = # of values in table
+<em>table/disp</em> value = N
+  2^N = # of values in table
+<em>tabinner</em> value = cutoff
+  cutoff = inner cutoff at which to begin table (distance units)
+<em>tabinner/disp</em> value = cutoff
+  cutoff = inner cutoff at which to begin table (distance units)
+<em>tail</em> value = <em>yes</em> or <em>no</em>
+<em>compute</em> value = <em>yes</em> or <em>no</em>
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/pair_nm.html b/doc/pair_nm.html
index a1c4668a7d..b64ce97f0b 100644
--- a/doc/pair_nm.html
+++ b/doc/pair_nm.html
@@ -152,13 +152,13 @@
 </ul>
 <pre class="literal-block">
 <em>nm/cut</em> args = cutoff
-    cutoff = global cutoff for Pair interactions (distance units)
-  <em>nm/cut/coul/cut</em> args = cutoff (cutoff2)
-    cutoff = global cutoff for Pair (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
-  <em>nm/cut/coul/long</em> args = cutoff (cutoff2)
-    cutoff = global cutoff for Pair (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
+  cutoff = global cutoff for Pair interactions (distance units)
+<em>nm/cut/coul/cut</em> args = cutoff (cutoff2)
+  cutoff = global cutoff for Pair (and Coulombic if only 1 arg) (distance units)
+  cutoff2 = global cutoff for Coulombic (optional) (distance units)
+<em>nm/cut/coul/long</em> args = cutoff (cutoff2)
+  cutoff = global cutoff for Pair (and Coulombic if only 1 arg) (distance units)
+  cutoff2 = global cutoff for Coulombic (optional) (distance units)
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/pair_sdk.html b/doc/pair_sdk.html
index f19f5f1878..0e6b4c6e2c 100644
--- a/doc/pair_sdk.html
+++ b/doc/pair_sdk.html
@@ -155,10 +155,10 @@
 </ul>
 <pre class="literal-block">
 <em>lj/sdk</em> args = cutoff
-    cutoff = global cutoff for Lennard Jones interactions (distance units)
-  <em>lj/sdk/coul/long</em> args = cutoff (cutoff2)
-    cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
-    cutoff2 = global cutoff for Coulombic (optional) (distance units)
+  cutoff = global cutoff for Lennard Jones interactions (distance units)
+<em>lj/sdk/coul/long</em> args = cutoff (cutoff2)
+  cutoff = global cutoff for LJ (and Coulombic if only 1 arg) (distance units)
+  cutoff2 = global cutoff for Coulombic (optional) (distance units)
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/pair_snap.html b/doc/pair_snap.html
index 271b854457..5527c51e38 100644
--- a/doc/pair_snap.html
+++ b/doc/pair_snap.html
@@ -211,14 +211,14 @@ tantalum potential provided in the LAMMPS potentials directory
 combines the <em>snap</em> and <em>zbl</em> pair styles. It is invoked
 by the following commands:</p>
 <div class="highlight-python"><div class="highlight"><pre>variable zblcutinner equal 4
-     variable zblcutouter equal 4.8
-     variable zblz equal 73
-     pair_style hybrid/overlay &amp;
-     zbl ${zblcutinner} ${zblcutouter} snap
-     pair_coeff * * zbl 0.0
-     pair_coeff 1 1 zbl ${zblz}
-     pair_coeff * * snap ../potentials/Ta06A.snapcoeff Ta &amp;
-     ../potentials/Ta06A.snapparam Ta
+variable zblcutouter equal 4.8
+variable zblz equal 73
+pair_style hybrid/overlay &amp;
+zbl ${zblcutinner} ${zblcutouter} snap
+pair_coeff * * zbl 0.0
+pair_coeff 1 1 zbl ${zblz}
+pair_coeff * * snap ../potentials/Ta06A.snapcoeff Ta &amp;
+../potentials/Ta06A.snapparam Ta
 </pre></div>
 </div>
 <p>It is convenient to keep these commands in a separate file that can
diff --git a/doc/prd.html b/doc/prd.html
index 65833d8c0c..07420fc597 100644
--- a/doc/prd.html
+++ b/doc/prd.html
@@ -144,18 +144,18 @@
 </ul>
 <pre class="literal-block">
 <em>min</em> values = etol ftol maxiter maxeval
-    etol = stopping tolerance for energy, used in quenching
-    ftol = stopping tolerance for force, used in quenching
-    maxiter = max iterations of minimize, used in quenching
-    maxeval = max number of force/energy evaluations, used in quenching
-  <em>temp</em> value = Tdephase
-    Tdephase = target temperature for velocity randomization, used in dephasing
-  <em>vel</em> values = loop dist
-    loop = <em>all</em> or <em>local</em> or <em>geom</em>, used in dephasing
-    dist = <em>uniform</em> or <em>gaussian</em>, used in dephasing
-  <em>time</em> value = <em>step</em> or <em>clock</em>
-    <em>step</em> = simulation runs for N timesteps on each replica (default)
-    <em>clock</em> = simulation runs for N timesteps across all replicas
+  etol = stopping tolerance for energy, used in quenching
+  ftol = stopping tolerance for force, used in quenching
+  maxiter = max iterations of minimize, used in quenching
+  maxeval = max number of force/energy evaluations, used in quenching
+<em>temp</em> value = Tdephase
+  Tdephase = target temperature for velocity randomization, used in dephasing
+<em>vel</em> values = loop dist
+  loop = <em>all</em> or <em>local</em> or <em>geom</em>, used in dephasing
+  dist = <em>uniform</em> or <em>gaussian</em>, used in dephasing
+<em>time</em> value = <em>step</em> or <em>clock</em>
+  <em>step</em> = simulation runs for N timesteps on each replica (default)
+  <em>clock</em> = simulation runs for N timesteps across all replicas
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/print.html b/doc/print.html
index 12d4d825f5..6952113cf1 100644
--- a/doc/print.html
+++ b/doc/print.html
@@ -138,8 +138,8 @@
 </ul>
 <pre class="literal-block">
 <em>file</em> value = filename
-  <em>append</em> value = filename
-  <em>screen</em> value = <em>yes</em> or <em>no</em>
+<em>append</em> value = filename
+<em>screen</em> value = <em>yes</em> or <em>no</em>
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/processors.html b/doc/processors.html
index e12d525612..29c6d2ba46 100644
--- a/doc/processors.html
+++ b/doc/processors.html
@@ -138,26 +138,26 @@
 </ul>
 <pre class="literal-block">
 <em>grid</em> arg = gstyle params ...
-    gstyle = <em>onelevel</em> or <em>twolevel</em> or <em>numa</em> or <em>custom</em>
-      onelevel params = none
-      twolevel params = Nc Cx Cy Cz
-        Nc = number of cores per node
-        Cx,Cy,Cz = # of cores in each dimension of 3d sub-grid assigned to each node
-      numa params = none
-      custom params = infile
-        infile = file containing grid layout
-  <em>map</em> arg = <em>cart</em> or <em>cart/reorder</em> or <em>xyz</em> or <em>xzy</em> or <em>yxz</em> or <em>yzx</em> or <em>zxy</em> or <em>zyx</em>
-     cart = use MPI_Cart() methods to map processors to 3d grid with reorder = 0
-     cart/reorder = use MPI_Cart() methods to map processors to 3d grid with reorder = 1
-     xyz,xzy,yxz,yzx,zxy,zyx = map procesors to 3d grid in IJK ordering
-  <em>numa</em> arg = none
-  <em>part</em> args = Psend Precv cstyle
-    Psend = partition # (1 to Np) which will send its processor layout
-    Precv = partition # (1 to Np) which will recv the processor layout
-    cstyle = <em>multiple</em>
-      <em>multiple</em> = Psend grid will be multiple of Precv grid in each dimension
-  <em>file</em> arg = outfile
-    outfile = name of file to write 3d grid of processors to
+  gstyle = <em>onelevel</em> or <em>twolevel</em> or <em>numa</em> or <em>custom</em>
+    onelevel params = none
+    twolevel params = Nc Cx Cy Cz
+      Nc = number of cores per node
+      Cx,Cy,Cz = # of cores in each dimension of 3d sub-grid assigned to each node
+    numa params = none
+    custom params = infile
+      infile = file containing grid layout
+<em>map</em> arg = <em>cart</em> or <em>cart/reorder</em> or <em>xyz</em> or <em>xzy</em> or <em>yxz</em> or <em>yzx</em> or <em>zxy</em> or <em>zyx</em>
+   cart = use MPI_Cart() methods to map processors to 3d grid with reorder = 0
+   cart/reorder = use MPI_Cart() methods to map processors to 3d grid with reorder = 1
+   xyz,xzy,yxz,yzx,zxy,zyx = map procesors to 3d grid in IJK ordering
+<em>numa</em> arg = none
+<em>part</em> args = Psend Precv cstyle
+  Psend = partition # (1 to Np) which will send its processor layout
+  Precv = partition # (1 to Np) which will recv the processor layout
+  cstyle = <em>multiple</em>
+    <em>multiple</em> = Psend grid will be multiple of Precv grid in each dimension
+<em>file</em> arg = outfile
+  outfile = name of file to write 3d grid of processors to
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/python.html b/doc/python.html
index bc569c1749..7f76f45a34 100644
--- a/doc/python.html
+++ b/doc/python.html
@@ -181,13 +181,13 @@ def loop(lmpptr,N,cut0):
 <div class="highlight-python"><div class="highlight"><pre><span class="c"># loop N times, increasing cutoff each time</span>
 </pre></div>
 </div>
-<div class="highlight-python"><div class="highlight"><pre>for i in range(N):
-    cut = cut0 + i*0.1
-    lmp.set_variable(&quot;cut&quot;,cut)               # set a variable in LAMMPS
-    lmp.command(&quot;pair_style lj/cut $*cut*&quot;)   # LAMMPS commands
-    lmp.command(&quot;pair_coeff * * 1.0 1.0&quot;)
-    lmp.command(&quot;run 100&quot;)
- &quot;&quot;&quot;
+<div class="highlight-python"><div class="highlight"><pre> for i in range(N):
+   cut = cut0 + i*0.1
+   lmp.set_variable(&quot;cut&quot;,cut)               # set a variable in LAMMPS
+   lmp.command(&quot;pair_style lj/cut $*cut*&quot;)   # LAMMPS commands
+   lmp.command(&quot;pair_coeff * * 1.0 1.0&quot;)
+   lmp.command(&quot;run 100&quot;)
+&quot;&quot;&quot;
 </pre></div>
 </div>
 </div>
@@ -425,19 +425,19 @@ which loads and runs the following function from examples/python/funcs.py:</p>
 </pre></div>
 </div>
 <div class="highlight-python"><div class="highlight"><pre><span class="k">for</span> <span class="n">i</span> <span class="ow">in</span> <span class="nb">range</span><span class="p">(</span><span class="n">N</span><span class="p">):</span>
-    <span class="n">cut</span> <span class="o">=</span> <span class="n">cut0</span> <span class="o">+</span> <span class="n">i</span><span class="o">*</span><span class="mf">0.1</span>
+  <span class="n">cut</span> <span class="o">=</span> <span class="n">cut0</span> <span class="o">+</span> <span class="n">i</span><span class="o">*</span><span class="mf">0.1</span>
 </pre></div>
 </div>
-<div class="highlight-python"><div class="highlight"><pre>lmp.set_variable(&quot;cut&quot;,cut)                 # set a variable in LAMMPS
-    lmp.command(&quot;pair_style lj/cut $*cut*&quot;)     # LAMMPS command
-    #lmp.command(&quot;pair_style lj/cut %d&quot; % cut)  # LAMMPS command option
+<div class="highlight-python"><div class="highlight"><pre><span class="n">lmp</span><span class="o">.</span><span class="n">set_variable</span><span class="p">(</span><span class="s">&quot;cut&quot;</span><span class="p">,</span><span class="n">cut</span><span class="p">)</span>                 <span class="c"># set a variable in LAMMPS</span>
+<span class="n">lmp</span><span class="o">.</span><span class="n">command</span><span class="p">(</span><span class="s">&quot;pair_style lj/cut $*cut*&quot;</span><span class="p">)</span>     <span class="c"># LAMMPS command</span>
+<span class="c">#lmp.command(&quot;pair_style lj/cut %d&quot; % cut)  # LAMMPS command option</span>
 </pre></div>
 </div>
 <div class="highlight-python"><div class="highlight"><pre>lmp.command(&quot;pair_coeff * * 1.0 1.0&quot;)       # ditto
-    lmp.command(&quot;run 10&quot;)                       # ditto
-    pe = lmp.extract_compute(&quot;thermo_pe&quot;,0,0)   # extract total PE from LAMMPS
-    print &quot;PE&quot;,pe/natoms,thresh
-    if pe/natoms &lt; thresh: return
+lmp.command(&quot;run 10&quot;)                       # ditto
+pe = lmp.extract_compute(&quot;thermo_pe&quot;,0,0)   # extract total PE from LAMMPS
+print &quot;PE&quot;,pe/natoms,thresh
+if pe/natoms &lt; thresh: return
 </pre></div>
 </div>
 <p>with these input script commands:</p>
diff --git a/doc/read_data.html b/doc/read_data.html
index 42e8f24302..01d1b92d48 100644
--- a/doc/read_data.html
+++ b/doc/read_data.html
@@ -138,28 +138,28 @@
 </ul>
 <pre class="literal-block">
 <em>add</em> arg = <em>append</em> or <em>Nstart</em> or <em>merge</em>
-    append = add new atoms with IDs appended to current IDs
-    Nstart = add new atoms with IDs starting with Nstart
-    merge = add new atoms with their IDs unchanged
-  <em>offset</em> args = toff boff aoff doff ioff
-    toff = offset to add to atom types
-    boff = offset to add to bond types
-    aoff = offset to add to angle types
-    doff = offset to add to dihedral types
-    ioff = offset to add to improper types
-  <em>shift</em> args = Sx Sy Sz
-    Sx,Sy,Sz = distance to shift atoms when adding to system (distance units)
-  <em>extra/atom/types</em> arg = # of extra atom types
-  <em>extra/bond/types</em> arg = # of extra bond types
-  <em>extra/angle/types</em> arg = # of extra angle types
-  <em>extra/dihedral/types</em> arg = # of extra dihedral types
-  <em>extra/improper/types</em> arg = # of extra improper types
-  <em>group</em> args = groupID
-    groupID = add atoms in data file to this group
-  <em>fix</em> args = fix-ID header-string section-string
-    fix-ID = ID of fix to process header lines and sections of data file
-    header-string = header lines containing this string will be passed to fix
-    section-string = section names with this string will be passed to fix
+  append = add new atoms with IDs appended to current IDs
+  Nstart = add new atoms with IDs starting with Nstart
+  merge = add new atoms with their IDs unchanged
+<em>offset</em> args = toff boff aoff doff ioff
+  toff = offset to add to atom types
+  boff = offset to add to bond types
+  aoff = offset to add to angle types
+  doff = offset to add to dihedral types
+  ioff = offset to add to improper types
+<em>shift</em> args = Sx Sy Sz
+  Sx,Sy,Sz = distance to shift atoms when adding to system (distance units)
+<em>extra/atom/types</em> arg = # of extra atom types
+<em>extra/bond/types</em> arg = # of extra bond types
+<em>extra/angle/types</em> arg = # of extra angle types
+<em>extra/dihedral/types</em> arg = # of extra dihedral types
+<em>extra/improper/types</em> arg = # of extra improper types
+<em>group</em> args = groupID
+  groupID = add atoms in data file to this group
+<em>fix</em> args = fix-ID header-string section-string
+  fix-ID = ID of fix to process header lines and sections of data file
+  header-string = header lines containing this string will be passed to fix
+  section-string = section names with this string will be passed to fix
 </pre>
 </div>
 <div class="section" id="examples">
@@ -530,7 +530,7 @@ Atoms section:</p>
 <li>line syntax: ID coeffs</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>ID = angle type (1-N)
-  coeffs = list of coeffs
+coeffs = list of coeffs
 </pre></div>
 </div>
 <ul class="simple">
@@ -552,7 +552,7 @@ input script.</p>
 </ul>
 <pre class="literal-block">
 ID = improper type (1-N)
-  coeffs = list of coeffs (see <a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a>)
+coeffs = list of coeffs (see <a class="reference internal" href="improper_coeff.html"><em>improper_coeff</em></a>)
 </pre>
 <hr class="docutils" />
 <p><em>AngleAngleTorsion Coeffs</em> section:</p>
@@ -562,7 +562,7 @@ ID = improper type (1-N)
 </ul>
 <pre class="literal-block">
 ID = dihedral type (1-N)
-  coeffs = list of coeffs (see <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>)
+coeffs = list of coeffs (see <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>)
 </pre>
 <hr class="docutils" />
 <p><em>Angles</em> section:</p>
@@ -571,8 +571,8 @@ ID = dihedral type (1-N)
 <li>line syntax: ID type atom1 atom2 atom3</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>ID = number of angle (1-Nangles)
-  type = angle type (1-Nangletype)
-  atom1,atom2,atom3 = IDs of 1st,2nd,3rd atoms in angle
+type = angle type (1-Nangletype)
+atom1,atom2,atom3 = IDs of 1st,2nd,3rd atoms in angle
 </pre></div>
 </div>
 <p>example:
@@ -593,7 +593,7 @@ integers (1, not 1.0).</p>
 </ul>
 <pre class="literal-block">
 ID = dihedral type (1-N)
-  coeffs = list of coeffs (see <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>)
+coeffs = list of coeffs (see <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>)
 </pre>
 <hr class="docutils" />
 <p><em>Atoms</em> section:</p>
@@ -815,7 +815,7 @@ script.</p>
 <li>first line syntax: atom-ID ninteger ndouble</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>ninteger = # of integer quantities for this particle
-  ndouble = # of floating-point quantities for this particle
+ndouble = # of floating-point quantities for this particle
 </pre></div>
 </div>
 <ul class="simple">
@@ -824,16 +824,16 @@ script.</p>
 <li>example:</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>12 3 6
-  2 3 2
-  1.0 2.0 3.0 1.0 2.0 4.0
+2 3 2
+1.0 2.0 3.0 1.0 2.0 4.0
 </pre></div>
 </div>
 <ul class="simple">
 <li>example:</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>12 0 14
-  1.0 2.0 3.0 1.0 2.0 4.0 1.0 2.0 3.0 1.0
-  2.0 4.0 4.0 2.0
+1.0 2.0 3.0 1.0 2.0 4.0 1.0 2.0 3.0 1.0
+2.0 4.0 4.0 2.0
 </pre></div>
 </div>
 <p>The <em>Bodies</em> section must appear if <a class="reference internal" href="atom_style.html"><em>atom_style body</em></a>
@@ -863,7 +863,7 @@ e.g. there are no integer lines in the last example above.</p>
 <li>line syntax: ID coeffs</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>ID = bond type (1-N)
-  coeffs = list of coeffs
+coeffs = list of coeffs
 </pre></div>
 </div>
 <ul class="simple">
@@ -885,7 +885,7 @@ script.</p>
 </ul>
 <pre class="literal-block">
 ID = angle type (1-N)
-  coeffs = list of coeffs (see class 2 section of <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>)
+coeffs = list of coeffs (see class 2 section of <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>)
 </pre>
 <hr class="docutils" />
 <p><em>BondBond Coeffs</em> section:</p>
@@ -895,7 +895,7 @@ ID = angle type (1-N)
 </ul>
 <pre class="literal-block">
 ID = angle type (1-N)
-  coeffs = list of coeffs (see class 2 section of <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>)
+coeffs = list of coeffs (see class 2 section of <a class="reference internal" href="angle_coeff.html"><em>angle_coeff</em></a>)
 </pre>
 <hr class="docutils" />
 <p><em>BondBond13 Coeffs</em> section:</p>
@@ -905,7 +905,7 @@ ID = angle type (1-N)
 </ul>
 <pre class="literal-block">
 ID = dihedral type (1-N)
-  coeffs = list of coeffs (see class 2 section of <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>)
+coeffs = list of coeffs (see class 2 section of <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>)
 </pre>
 <hr class="docutils" />
 <p><em>Bonds</em> section:</p>
@@ -914,8 +914,8 @@ ID = dihedral type (1-N)
 <li>line syntax: ID type atom1 atom2</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>ID = bond number (1-Nbonds)
-  type = bond type (1-Nbondtype)
-  atom1,atom2 = IDs of 1st,2nd atoms in bond
+type = bond type (1-Nbondtype)
+atom1,atom2 = IDs of 1st,2nd atoms in bond
 </pre></div>
 </div>
 <ul class="simple">
@@ -933,7 +933,7 @@ in this section must be integers (1, not 1.0).</p>
 <li>line syntax: ID coeffs</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>ID = dihedral type (1-N)
-  coeffs = list of coeffs
+coeffs = list of coeffs
 </pre></div>
 </div>
 <ul class="simple">
@@ -954,8 +954,8 @@ Coefficients can also be set via the
 <li>line syntax: ID type atom1 atom2 atom3 atom4</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>ID = number of dihedral (1-Ndihedrals)
-  type = dihedral type (1-Ndihedraltype)
-  atom1,atom2,atom3,atom4 = IDs of 1st,2nd,3rd,4th atoms in dihedral
+type = dihedral type (1-Ndihedraltype)
+atom1,atom2,atom3,atom4 = IDs of 1st,2nd,3rd,4th atoms in dihedral
 </pre></div>
 </div>
 <ul class="simple">
@@ -974,8 +974,8 @@ section must be integers (1, not 1.0).</p>
 <li>line syntax: atom-ID shapex shapey shapez quatw quati quatj quatk</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>atom-ID = ID of atom which is an ellipsoid
-  shapex,shapey,shapez = 3 diameters of ellipsoid (distance units)
-  quatw,quati,quatj,quatk = quaternion components for orientation of atom
+shapex,shapey,shapez = 3 diameters of ellipsoid (distance units)
+quatw,quati,quatj,quatk = quaternion components for orientation of atom
 </pre></div>
 </div>
 <ul class="simple">
@@ -1011,7 +1011,7 @@ specified as a unit vector.</p>
 </ul>
 <pre class="literal-block">
 ID = dihedral type (1-N)
-  coeffs = list of coeffs (see class 2 section of <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>)
+coeffs = list of coeffs (see class 2 section of <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>)
 </pre>
 <hr class="docutils" />
 <p><em>Improper Coeffs</em> section:</p>
@@ -1020,7 +1020,7 @@ ID = dihedral type (1-N)
 <li>line syntax: ID coeffs</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>ID = improper type (1-N)
-  coeffs = list of coeffs
+coeffs = list of coeffs
 </pre></div>
 </div>
 <ul class="simple">
@@ -1041,8 +1041,8 @@ Coefficients can also be set via the
 <li>line syntax: ID type atom1 atom2 atom3 atom4</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>ID = number of improper (1-Nimpropers)
-  type = improper type (1-Nimpropertype)
-  atom1,atom2,atom3,atom4 = IDs of 1st,2nd,3rd,4th atoms in improper
+type = improper type (1-Nimpropertype)
+atom1,atom2,atom3,atom4 = IDs of 1st,2nd,3rd,4th atoms in improper
 </pre></div>
 </div>
 <ul class="simple">
@@ -1063,8 +1063,8 @@ values in this section must be integers (1, not 1.0).</p>
 <li>line syntax: atom-ID x1 y1 x2 y2</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>atom-ID = ID of atom which is a line segment
-  x1,y1 = 1st end point
-  x2,y2 = 2nd end point
+x1,y1 = 1st end point
+x2,y2 = 2nd end point
 </pre></div>
 </div>
 <ul class="simple">
@@ -1091,7 +1091,7 @@ for defining some interactions.</p>
 <li>line syntax: ID mass</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>ID = atom type (1-N)
-  mass = mass value
+mass = mass value
 </pre></div>
 </div>
 <ul class="simple">
@@ -1112,7 +1112,7 @@ e.g. <a class="reference internal" href="atom_style.html"><em>atom_style sphere<
 </ul>
 <pre class="literal-block">
 ID = dihedral type (1-N)
-  coeffs = list of coeffs (see class 2 section of <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>)
+coeffs = list of coeffs (see class 2 section of <a class="reference internal" href="dihedral_coeff.html"><em>dihedral_coeff</em></a>)
 </pre>
 <hr class="docutils" />
 <p><em>Pair Coeffs</em> section:</p>
@@ -1121,7 +1121,7 @@ ID = dihedral type (1-N)
 <li>line syntax: ID coeffs</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>ID = atom type (1-N)
-  coeffs = list of coeffs
+coeffs = list of coeffs
 </pre></div>
 </div>
 <ul class="simple">
@@ -1145,15 +1145,15 @@ script.</p>
 <li>line syntax: ID1 ID2 coeffs</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>ID1 = atom type I = 1-N
-  ID2 = atom type J = I-N, with I &lt;= J
-  coeffs = list of coeffs
+ID2 = atom type J = I-N, with I &lt;= J
+coeffs = list of coeffs
 </pre></div>
 </div>
 <ul class="simple">
 <li>examples:</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>3 3 0.022 2.35197 0.022 2.35197
-  3 5 0.022 2.35197 0.022 2.35197
+3 5 0.022 2.35197 0.022 2.35197
 </pre></div>
 </div>
 <p>This section must have N*(N+1)/2 lines where N = # of atom types.  The
@@ -1172,9 +1172,9 @@ script.</p>
 <li>line syntax: atom-ID x1 y1 x2 y2</li>
 </ul>
 <div class="highlight-python"><div class="highlight"><pre>atom-ID = ID of atom which is a line segment
-  x1,y1,z1 = 1st corner point
-  x2,y2,z2 = 2nd corner point
-  x3,y3,z3 = 3rd corner point
+x1,y1,z1 = 1st corner point
+x2,y2,z2 = 2nd corner point
+x3,y3,z3 = 3rd corner point
 </pre></div>
 </div>
 <ul class="simple">
diff --git a/doc/read_dump.html b/doc/read_dump.html
index e986e9e9f9..98669011e1 100644
--- a/doc/read_dump.html
+++ b/doc/read_dump.html
@@ -149,21 +149,21 @@ field = <em>x</em> or <em>y</em> or <em>z</em> or <em>vx</em> or <em>vy</em> or
 </ul>
 <pre class="literal-block">
 <em>box</em> value = <em>yes</em> or <em>no</em> = replace simulation box with dump box
-  <em>replace</em> value = <em>yes</em> or <em>no</em> = overwrite atoms with dump atoms
-  <em>purge</em> value = <em>yes</em> or <em>no</em> = delete all atoms before adding dump atoms
-  <em>trim</em> value = <em>yes</em> or <em>no</em> = trim atoms not in dump snapshot
-  <em>add</em> value = <em>yes</em> or <em>no</em> = add new dump atoms to system
-  <em>label</em> value = field column
-    field = one of the listed fields or <em>id</em> or <em>type</em>
-    column = label on corresponding column in dump file
-  <em>scaled</em> value = <em>yes</em> or <em>no</em> = coords in dump file are scaled/unscaled
-  <em>wrapped</em> value = <em>yes</em> or <em>no</em> = coords in dump file are wrapped/unwrapped
-  <em>format</em> values = format of dump file, must be last keyword if used
-    <em>native</em> = native LAMMPS dump file
-    <em>xyz</em> = XYZ file
-    <em>molfile</em> style path = VMD molfile plugin interface
-      style = <em>dcd</em> or <em>xyz</em> or others supported by molfile plugins
-      path = optional path for location of molfile plugins
+<em>replace</em> value = <em>yes</em> or <em>no</em> = overwrite atoms with dump atoms
+<em>purge</em> value = <em>yes</em> or <em>no</em> = delete all atoms before adding dump atoms
+<em>trim</em> value = <em>yes</em> or <em>no</em> = trim atoms not in dump snapshot
+<em>add</em> value = <em>yes</em> or <em>no</em> = add new dump atoms to system
+<em>label</em> value = field column
+  field = one of the listed fields or <em>id</em> or <em>type</em>
+  column = label on corresponding column in dump file
+<em>scaled</em> value = <em>yes</em> or <em>no</em> = coords in dump file are scaled/unscaled
+<em>wrapped</em> value = <em>yes</em> or <em>no</em> = coords in dump file are wrapped/unwrapped
+<em>format</em> values = format of dump file, must be last keyword if used
+  <em>native</em> = native LAMMPS dump file
+  <em>xyz</em> = XYZ file
+  <em>molfile</em> style path = VMD molfile plugin interface
+    style = <em>dcd</em> or <em>xyz</em> or others supported by molfile plugins
+    path = optional path for location of molfile plugins
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/region.html b/doc/region.html
index e5a3e983cb..3ac0eae595 100644
--- a/doc/region.html
+++ b/doc/region.html
@@ -137,37 +137,37 @@
 </ul>
 <pre class="literal-block">
 <em>delete</em> = no args
-  <em>block</em> args = xlo xhi ylo yhi zlo zhi
-    xlo,xhi,ylo,yhi,zlo,zhi = bounds of block in all dimensions (distance units)
-  <em>cone</em> args = dim c1 c2 radlo radhi lo hi
-    dim = <em>x</em> or <em>y</em> or <em>z</em> = axis of cone
-    c1,c2 = coords of cone axis in other 2 dimensions (distance units)
-    radlo,radhi = cone radii at lo and hi end (distance units)
-    lo,hi = bounds of cone in dim (distance units)
-  <em>cylinder</em> args = dim c1 c2 radius lo hi
-    dim = <em>x</em> or <em>y</em> or <em>z</em> = axis of cylinder
-    c1,c2 = coords of cylinder axis in other 2 dimensions (distance units)
-    radius = cylinder radius (distance units)
-      radius can be a variable (see below)
-    lo,hi = bounds of cylinder in dim (distance units)
-  <em>plane</em> args = px py pz nx ny nz
-    px,py,pz = point on the plane (distance units)
-    nx,ny,nz = direction normal to plane (distance units)
-  <em>prism</em> args = xlo xhi ylo yhi zlo zhi xy xz yz
-    xlo,xhi,ylo,yhi,zlo,zhi = bounds of untilted prism (distance units)
-    xy = distance to tilt y in x direction (distance units)
-    xz = distance to tilt z in x direction (distance units)
-    yz = distance to tilt z in y direction (distance units)
-  <em>sphere</em> args = x y z radius
-    x,y,z = center of sphere (distance units)
-    radius = radius of sphere (distance units)
-      radius can be a variable (see below)
-  <em>union</em> args = N reg-ID1 reg-ID2 ...
-    N = # of regions to follow, must be 2 or greater
-    reg-ID1,reg-ID2, ... = IDs of regions to join together
-  <em>intersect</em> args = N reg-ID1 reg-ID2 ...
-    N = # of regions to follow, must be 2 or greater
-    reg-ID1,reg-ID2, ... = IDs of regions to intersect
+<em>block</em> args = xlo xhi ylo yhi zlo zhi
+  xlo,xhi,ylo,yhi,zlo,zhi = bounds of block in all dimensions (distance units)
+<em>cone</em> args = dim c1 c2 radlo radhi lo hi
+  dim = <em>x</em> or <em>y</em> or <em>z</em> = axis of cone
+  c1,c2 = coords of cone axis in other 2 dimensions (distance units)
+  radlo,radhi = cone radii at lo and hi end (distance units)
+  lo,hi = bounds of cone in dim (distance units)
+<em>cylinder</em> args = dim c1 c2 radius lo hi
+  dim = <em>x</em> or <em>y</em> or <em>z</em> = axis of cylinder
+  c1,c2 = coords of cylinder axis in other 2 dimensions (distance units)
+  radius = cylinder radius (distance units)
+    radius can be a variable (see below)
+  lo,hi = bounds of cylinder in dim (distance units)
+<em>plane</em> args = px py pz nx ny nz
+  px,py,pz = point on the plane (distance units)
+  nx,ny,nz = direction normal to plane (distance units)
+<em>prism</em> args = xlo xhi ylo yhi zlo zhi xy xz yz
+  xlo,xhi,ylo,yhi,zlo,zhi = bounds of untilted prism (distance units)
+  xy = distance to tilt y in x direction (distance units)
+  xz = distance to tilt z in x direction (distance units)
+  yz = distance to tilt z in y direction (distance units)
+<em>sphere</em> args = x y z radius
+  x,y,z = center of sphere (distance units)
+  radius = radius of sphere (distance units)
+    radius can be a variable (see below)
+<em>union</em> args = N reg-ID1 reg-ID2 ...
+  N = # of regions to follow, must be 2 or greater
+  reg-ID1,reg-ID2, ... = IDs of regions to join together
+<em>intersect</em> args = N reg-ID1 reg-ID2 ...
+  N = # of regions to follow, must be 2 or greater
+  reg-ID1,reg-ID2, ... = IDs of regions to intersect
 </pre>
 <ul class="simple">
 <li>zero or more keyword/arg pairs may be appended</li>
@@ -175,17 +175,17 @@
 </ul>
 <pre class="literal-block">
 <em>side</em> value = <em>in</em> or <em>out</em>
-    <em>in</em> = the region is inside the specified geometry
-    <em>out</em> = the region is outside the specified geometry
-  <em>units</em> value = <em>lattice</em> or <em>box</em>
-    <em>lattice</em> = the geometry is defined in lattice units
-    <em>box</em> = the geometry is defined in simulation box units
-  <em>move</em> args = v_x v_y v_z
-    v_x,v_y,v_z = equal-style variables for x,y,z displacement of region over time
-  <em>rotate</em> args = v_theta Px Py Pz Rx Ry Rz
-    v_theta = equal-style variable for rotaton of region over time (in radians)
-    Px,Py,Pz = origin for axis of rotation (distance units)
-    Rx,Ry,Rz = axis of rotation vector
+  <em>in</em> = the region is inside the specified geometry
+  <em>out</em> = the region is outside the specified geometry
+<em>units</em> value = <em>lattice</em> or <em>box</em>
+  <em>lattice</em> = the geometry is defined in lattice units
+  <em>box</em> = the geometry is defined in simulation box units
+<em>move</em> args = v_x v_y v_z
+  v_x,v_y,v_z = equal-style variables for x,y,z displacement of region over time
+<em>rotate</em> args = v_theta Px Py Pz Rx Ry Rz
+  v_theta = equal-style variable for rotaton of region over time (in radians)
+  Px,Py,Pz = origin for axis of rotation (distance units)
+  Rx,Ry,Rz = axis of rotation vector
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/restart.html b/doc/restart.html
index e1aedf7dbf..3bf2ce569e 100644
--- a/doc/restart.html
+++ b/doc/restart.html
@@ -143,9 +143,9 @@ restart N file1 file2 keyword value ...
 </ul>
 <pre class="literal-block">
 <em>fileper</em> arg = Np
-    Np = write one file for every this many processors
-  <em>nfile</em> arg = Nf
-    Nf = write this many files, one from each of Nf processors
+  Np = write one file for every this many processors
+<em>nfile</em> arg = Nf
+  Nf = write this many files, one from each of Nf processors
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/run.html b/doc/run.html
index b7ed152afd..b2b8ecd7fd 100644
--- a/doc/run.html
+++ b/doc/run.html
@@ -138,16 +138,16 @@
 </ul>
 <pre class="literal-block">
 <em>upto</em> value = none
-  <em>start</em> value = N1
-    N1 = timestep at which 1st run started
-  <em>stop</em> value = N2
-    N2 = timestep at which last run will end
-  <em>pre</em> value = <em>no</em> or <em>yes</em>
-  <em>post</em> value = <em>no</em> or <em>yes</em>
-  <em>every</em> values = M c1 c2 ...
-    M = break the run into M-timestep segments and invoke one or more commands between each segment
-    c1,c2,...,cN = one or more LAMMPS commands, each enclosed in quotes
-    c1 = NULL means no command will be invoked
+<em>start</em> value = N1
+  N1 = timestep at which 1st run started
+<em>stop</em> value = N2
+  N2 = timestep at which last run will end
+<em>pre</em> value = <em>no</em> or <em>yes</em>
+<em>post</em> value = <em>no</em> or <em>yes</em>
+<em>every</em> values = M c1 c2 ...
+  M = break the run into M-timestep segments and invoke one or more commands between each segment
+  c1,c2,...,cN = one or more LAMMPS commands, each enclosed in quotes
+  c1 = NULL means no command will be invoked
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/run_style.html b/doc/run_style.html
index 0e9c499bdc..d9a467fc7d 100644
--- a/doc/run_style.html
+++ b/doc/run_style.html
@@ -136,41 +136,41 @@
 </ul>
 <pre class="literal-block">
 <em>verlet</em> args = none
-  <em>verlet/split</em> args = none
-  <em>respa</em> args = N n1 n2 ... keyword values ...
-    N = # of levels of rRESPA
-    n1, n2, ... = loop factor between rRESPA levels (N-1 values)
-    zero or more keyword/value pairings may be appended to the loop factors
-    keyword = <em>bond</em> or <em>angle</em> or <em>dihedral</em> or <em>improper</em> or
-           <em>pair</em> or <em>inner</em> or <em>middle</em> or <em>outer</em> or <em>hybrid</em> or <em>kspace</em>
-      <em>bond</em> value = M
-        M = which level (1-N) to compute bond forces in
-      <em>angle</em> value = M
-        M = which level (1-N) to compute angle forces in
-      <em>dihedral</em> value = M
-        M = which level (1-N) to compute dihedral forces in
-      <em>improper</em> value = M
-        M = which level (1-N) to compute improper forces in
-      <em>pair</em> value = M
-        M = which level (1-N) to compute pair forces in
-      <em>inner</em> values = M cut1 cut2
-        M = which level (1-N) to compute pair inner forces in
-     cut1 = inner cutoff between pair inner and
-            pair middle or outer  (distance units)
-     cut2 = outer cutoff between pair inner and
-            pair middle or outer  (distance units)
-      <em>middle</em> values = M cut1 cut2
-        M = which level (1-N) to compute pair middle forces in
-     cut1 = inner cutoff between pair middle and pair outer (distance units)
-     cut2 = outer cutoff between pair middle and pair outer (distance units)
-      <em>outer</em> value = M
-        M = which level (1-N) to compute pair outer forces in
-      <em>hybrid</em> values = M1 [M2 ...] (as many values as there are hybrid sub-styles
-        M1 = which level (1-N) to compute the first pair_style hybrid sub-style in
-        M2 = which level (1-N) to compute the second pair_style hybrid sub-style in
-        ...
-      <em>kspace</em> value = M
-        M = which level (1-N) to compute kspace forces in
+<em>verlet/split</em> args = none
+<em>respa</em> args = N n1 n2 ... keyword values ...
+  N = # of levels of rRESPA
+  n1, n2, ... = loop factor between rRESPA levels (N-1 values)
+  zero or more keyword/value pairings may be appended to the loop factors
+  keyword = <em>bond</em> or <em>angle</em> or <em>dihedral</em> or <em>improper</em> or
+         <em>pair</em> or <em>inner</em> or <em>middle</em> or <em>outer</em> or <em>hybrid</em> or <em>kspace</em>
+    <em>bond</em> value = M
+      M = which level (1-N) to compute bond forces in
+    <em>angle</em> value = M
+      M = which level (1-N) to compute angle forces in
+    <em>dihedral</em> value = M
+      M = which level (1-N) to compute dihedral forces in
+    <em>improper</em> value = M
+      M = which level (1-N) to compute improper forces in
+    <em>pair</em> value = M
+      M = which level (1-N) to compute pair forces in
+    <em>inner</em> values = M cut1 cut2
+      M = which level (1-N) to compute pair inner forces in
+   cut1 = inner cutoff between pair inner and
+          pair middle or outer  (distance units)
+   cut2 = outer cutoff between pair inner and
+          pair middle or outer  (distance units)
+    <em>middle</em> values = M cut1 cut2
+      M = which level (1-N) to compute pair middle forces in
+   cut1 = inner cutoff between pair middle and pair outer (distance units)
+   cut2 = outer cutoff between pair middle and pair outer (distance units)
+    <em>outer</em> value = M
+      M = which level (1-N) to compute pair outer forces in
+    <em>hybrid</em> values = M1 [M2 ...] (as many values as there are hybrid sub-styles
+      M1 = which level (1-N) to compute the first pair_style hybrid sub-style in
+      M2 = which level (1-N) to compute the second pair_style hybrid sub-style in
+      ...
+    <em>kspace</em> value = M
+      M = which level (1-N) to compute kspace forces in
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/set.html b/doc/set.html
index d0c30f8dca..c90a9530f2 100644
--- a/doc/set.html
+++ b/doc/set.html
@@ -148,67 +148,67 @@
 </ul>
 <pre class="literal-block">
 <em>type</em> value = atom type
-    value can be an atom-style variable (see below)
-  <em>type/fraction</em> values = type fraction seed
-    type = new atom type
-    fraction = fraction of selected atoms to set to new atom type
-    seed = random # seed (positive integer)
-  <em>mol</em> value = molecule ID
-    value can be an atom-style variable (see below)
-  <em>x</em>,*y*,*z* value = atom coordinate (distance units)
-    value can be an atom-style variable (see below)
-  <em>charge</em> value = atomic charge (charge units)
-    value can be an atom-style variable (see below)
-  <em>dipole</em> values = x y z
-    x,y,z = orientation of dipole moment vector
-    any of x,y,z can be an atom-style variable (see below)
-  <em>dipole/random</em> value = seed Dlen
-    seed = random # seed (positive integer) for dipole moment orientations
-    Dlen = magnitude of dipole moment (dipole units)
-  <em>quat</em> values = a b c theta
-    a,b,c = unit vector to rotate particle around via right-hand rule
-    theta = rotation angle (degrees)
-    any of a,b,c,theta can be an atom-style variable (see below)
-  <em>quat/random</em> value = seed
-    seed = random # seed (positive integer) for quaternion orientations
-  <em>diameter</em> value = diameter of spherical particle (distance units)
-    value can be an atom-style variable (see below)
-  <em>shape</em> value = Sx Sy Sz
-    Sx,Sy,Sz = 3 diameters of ellipsoid (distance units)
-  <em>length</em> value = len
-    len = length of line segment (distance units)
-    len can be an atom-style variable (see below)
-  <em>tri</em> value = side
-    side = side length of equilateral triangle (distance units)
-    side can be an atom-style variable (see below)
-  <em>theta</em> value = angle (degrees)
-    angle = orientation of line segment with respect to x-axis
-    angle can be an atom-style variable (see below)
-  <em>angmom</em> values = Lx Ly Lz
-    Lx,Ly,Lz = components of angular momentum vector (distance-mass-velocity units)
-    any of Lx,Ly,Lz can be an atom-style variable (see below)
-  <em>mass</em> value = per-atom mass (mass units)
-    value can be an atom-style variable (see below)
-  <em>density</em> value = particle density for sphere or ellipsoid (mass/distance^3 or mass/distance^2 or mass/distance units, depending on dimensionality of particle)
-    value can be an atom-style variable (see below)
-  <em>volume</em> value = particle volume for Peridynamic particle (distance^3 units)
-    value can be an atom-style variable (see below)
-  <em>image</em> nx ny nz
-    nx,ny,nz = which periodic image of the simulation box the atom is in
-  <em>bond</em> value = bond type for all bonds between selected atoms
-  <em>angle</em> value = angle type for all angles between selected atoms
-  <em>dihedral</em> value = dihedral type for all dihedrals between selected atoms
-  <em>improper</em> value = improper type for all impropers between selected atoms
-  <em>meso_e</em> value = energy of SPH particles (need units)
-    value can be an atom-style variable (see below)
-  <em>meso_cv</em> value = heat capacity of SPH particles (need units)
-    value can be an atom-style variable (see below)
-  <em>meso_rho</em> value = density of SPH particles (need units)
-    value can be an atom-style variable (see below)
-  <em>i_name</em> value = value for custom integer vector with name
-    value can be an atom-style variable (see below)
-  <em>d_name</em> value = value for custom floating-point vector with name
-    value can be an atom-style variable (see below)
+  value can be an atom-style variable (see below)
+<em>type/fraction</em> values = type fraction seed
+  type = new atom type
+  fraction = fraction of selected atoms to set to new atom type
+  seed = random # seed (positive integer)
+<em>mol</em> value = molecule ID
+  value can be an atom-style variable (see below)
+<em>x</em>,*y*,*z* value = atom coordinate (distance units)
+  value can be an atom-style variable (see below)
+<em>charge</em> value = atomic charge (charge units)
+  value can be an atom-style variable (see below)
+<em>dipole</em> values = x y z
+  x,y,z = orientation of dipole moment vector
+  any of x,y,z can be an atom-style variable (see below)
+<em>dipole/random</em> value = seed Dlen
+  seed = random # seed (positive integer) for dipole moment orientations
+  Dlen = magnitude of dipole moment (dipole units)
+<em>quat</em> values = a b c theta
+  a,b,c = unit vector to rotate particle around via right-hand rule
+  theta = rotation angle (degrees)
+  any of a,b,c,theta can be an atom-style variable (see below)
+<em>quat/random</em> value = seed
+  seed = random # seed (positive integer) for quaternion orientations
+<em>diameter</em> value = diameter of spherical particle (distance units)
+  value can be an atom-style variable (see below)
+<em>shape</em> value = Sx Sy Sz
+  Sx,Sy,Sz = 3 diameters of ellipsoid (distance units)
+<em>length</em> value = len
+  len = length of line segment (distance units)
+  len can be an atom-style variable (see below)
+<em>tri</em> value = side
+  side = side length of equilateral triangle (distance units)
+  side can be an atom-style variable (see below)
+<em>theta</em> value = angle (degrees)
+  angle = orientation of line segment with respect to x-axis
+  angle can be an atom-style variable (see below)
+<em>angmom</em> values = Lx Ly Lz
+  Lx,Ly,Lz = components of angular momentum vector (distance-mass-velocity units)
+  any of Lx,Ly,Lz can be an atom-style variable (see below)
+<em>mass</em> value = per-atom mass (mass units)
+  value can be an atom-style variable (see below)
+<em>density</em> value = particle density for sphere or ellipsoid (mass/distance^3 or mass/distance^2 or mass/distance units, depending on dimensionality of particle)
+  value can be an atom-style variable (see below)
+<em>volume</em> value = particle volume for Peridynamic particle (distance^3 units)
+  value can be an atom-style variable (see below)
+<em>image</em> nx ny nz
+  nx,ny,nz = which periodic image of the simulation box the atom is in
+<em>bond</em> value = bond type for all bonds between selected atoms
+<em>angle</em> value = angle type for all angles between selected atoms
+<em>dihedral</em> value = dihedral type for all dihedrals between selected atoms
+<em>improper</em> value = improper type for all impropers between selected atoms
+<em>meso_e</em> value = energy of SPH particles (need units)
+  value can be an atom-style variable (see below)
+<em>meso_cv</em> value = heat capacity of SPH particles (need units)
+  value can be an atom-style variable (see below)
+<em>meso_rho</em> value = density of SPH particles (need units)
+  value can be an atom-style variable (see below)
+<em>i_name</em> value = value for custom integer vector with name
+  value can be an atom-style variable (see below)
+<em>d_name</em> value = value for custom floating-point vector with name
+  value can be an atom-style variable (see below)
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/shell.html b/doc/shell.html
index eaf88c7f39..16b6175091 100644
--- a/doc/shell.html
+++ b/doc/shell.html
@@ -136,19 +136,19 @@
 </ul>
 <pre class="literal-block">
 <em>cd</em> arg = dir
-    dir = directory to change to
-  <em>mkdir</em> args = dir1 dir2 ...
-    dir1,dir2 = one or more directories to create
-  <em>mv</em> args = old new
-    old = old filename
-    new = new filename
-  <em>rm</em> args = file1 file2 ...
-    file1,file2 = one or more filenames to delete
-  <em>rmdir</em> args = dir1 dir2 ...
-    dir1,dir2 = one or more directories to delete
-  <em>putenv</em> args = var1=value1 var2=value2
-    var=value = one of more definitions of environment variables
-  anything else is passed as a command to the shell for direct execution
+  dir = directory to change to
+<em>mkdir</em> args = dir1 dir2 ...
+  dir1,dir2 = one or more directories to create
+<em>mv</em> args = old new
+  old = old filename
+  new = new filename
+<em>rm</em> args = file1 file2 ...
+  file1,file2 = one or more filenames to delete
+<em>rmdir</em> args = dir1 dir2 ...
+  dir1,dir2 = one or more directories to delete
+<em>putenv</em> args = var1=value1 var2=value2
+  var=value = one of more definitions of environment variables
+anything else is passed as a command to the shell for direct execution
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/special_bonds.html b/doc/special_bonds.html
index a716bcd37a..a8b97e9d4d 100644
--- a/doc/special_bonds.html
+++ b/doc/special_bonds.html
@@ -137,19 +137,19 @@
 </ul>
 <pre class="literal-block">
 <em>amber</em> values = none
-  <em>charmm</em> values = none
-  <em>dreiding</em> values = none
-  <em>fene</em> values = none
-  <em>lj/coul</em> values = w1,w2,w3
-    w1,w2,w3 = weights (0.0 to 1.0) on pairwise Lennard-Jones and Coulombic interactions
-  <em>lj</em> values = w1,w2,w3
-    w1,w2,w3 = weights (0.0 to 1.0) on pairwise Lennard-Jones interactions
-  <em>coul</em> values = w1,w2,w3
-    w1,w2,w3 = weights (0.0 to 1.0) on pairwise Coulombic interactions
-  <em>angle</em> value = <em>yes</em> or <em>no</em>
-  <em>dihedral</em> value = <em>yes</em> or <em>no</em>
-  <em>extra</em> value = N
-    N = number of extra 1-2,1-3,1-4 interactions to save space for
+<em>charmm</em> values = none
+<em>dreiding</em> values = none
+<em>fene</em> values = none
+<em>lj/coul</em> values = w1,w2,w3
+  w1,w2,w3 = weights (0.0 to 1.0) on pairwise Lennard-Jones and Coulombic interactions
+<em>lj</em> values = w1,w2,w3
+  w1,w2,w3 = weights (0.0 to 1.0) on pairwise Lennard-Jones interactions
+<em>coul</em> values = w1,w2,w3
+  w1,w2,w3 = weights (0.0 to 1.0) on pairwise Coulombic interactions
+<em>angle</em> value = <em>yes</em> or <em>no</em>
+<em>dihedral</em> value = <em>yes</em> or <em>no</em>
+<em>extra</em> value = N
+  N = number of extra 1-2,1-3,1-4 interactions to save space for
 </pre>
 <p>Examples:</p>
 <div class="highlight-python"><div class="highlight"><pre>special_bonds amber
diff --git a/doc/tad.html b/doc/tad.html
index aa0bff9b8e..843fc4a7bb 100644
--- a/doc/tad.html
+++ b/doc/tad.html
@@ -144,20 +144,20 @@
 </ul>
 <pre class="literal-block">
 <em>min</em> values = etol ftol maxiter maxeval
-    etol = stopping tolerance for energy (energy units)
-    ftol = stopping tolerance for force (force units)
-    maxiter = max iterations of minimize
-    maxeval = max number of force/energy evaluations
-  <em>neb</em> values = ftol N1 N2 Nevery
-    etol = stopping tolerance for energy (energy units)
-    ftol = stopping tolerance for force (force units)
-    N1 = max # of iterations (timesteps) to run initial NEB
-    N2 = max # of iterations (timesteps) to run barrier-climbing NEB
-    Nevery = print NEB statistics every this many timesteps
-  <em>neb_style</em> value = <em>quickmin</em> or <em>fire</em>
-  <em>neb_step</em> value = dtneb
-    dtneb = timestep for NEB damped dynamics minimization
-  <em>neb_log</em> value = file where NEB statistics are printed
+  etol = stopping tolerance for energy (energy units)
+  ftol = stopping tolerance for force (force units)
+  maxiter = max iterations of minimize
+  maxeval = max number of force/energy evaluations
+<em>neb</em> values = ftol N1 N2 Nevery
+  etol = stopping tolerance for energy (energy units)
+  ftol = stopping tolerance for force (force units)
+  N1 = max # of iterations (timesteps) to run initial NEB
+  N2 = max # of iterations (timesteps) to run barrier-climbing NEB
+  Nevery = print NEB statistics every this many timesteps
+<em>neb_style</em> value = <em>quickmin</em> or <em>fire</em>
+<em>neb_step</em> value = dtneb
+  dtneb = timestep for NEB damped dynamics minimization
+<em>neb_log</em> value = file where NEB statistics are printed
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/thermo_style.html b/doc/thermo_style.html
index 5195ac1a5c..981a09b10c 100644
--- a/doc/thermo_style.html
+++ b/doc/thermo_style.html
@@ -137,70 +137,70 @@
 </ul>
 <pre class="literal-block">
 <em>one</em> args = none
-  <em>multi</em> args = none
-  <em>custom</em> args = list of keywords
-    possible keywords = step, elapsed, elaplong, dt, time,
-                        cpu, tpcpu, spcpu, cpuremain, part,
-                        atoms, temp, press, pe, ke, etotal, enthalpy,
-                        evdwl, ecoul, epair, ebond, eangle, edihed, eimp,
-                        emol, elong, etail,
-                        vol, density, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi,
-                     xy, xz, yz, xlat, ylat, zlat,
-                        bonds, angles, dihedrals, impropers,
-                     pxx, pyy, pzz, pxy, pxz, pyz,
-                     fmax, fnorm, nbuild, ndanger,
-                     cella, cellb, cellc, cellalpha, cellbeta, cellgamma,
-                     c_ID, c_ID[I], c_ID[I][J],
-                        f_ID, f_ID[I], f_ID[I][J],
-                        v_name
-      step = timestep
-      elapsed = timesteps since start of this run
-      elaplong = timesteps since start of initial run in a series of runs
-      dt = timestep size
-      time = simulation time
-      cpu = elapsed CPU time in seconds
-      tpcpu = time per CPU second
-      spcpu = timesteps per CPU second
-      cpuremain = estimated CPU time remaining in run
-      part = which partition (0 to Npartition-1) this is
-      atoms = # of atoms
-      temp = temperature
-      press = pressure
-      pe = total potential energy
-      ke = kinetic energy
-      etotal = total energy (pe + ke)
-      enthalpy = enthalpy (etotal + press*vol)
-      evdwl = VanderWaal pairwise energy
-      ecoul = Coulombic pairwise energy
-      epair = pairwise energy (evdwl + ecoul + elong + etail)
-      ebond = bond energy
-      eangle = angle energy
-      edihed = dihedral energy
-      eimp = improper energy
-      emol = molecular energy (ebond + eangle + edihed + eimp)
-      elong = long-range kspace energy
-      etail = VanderWaal energy long-range tail correction
-      vol = volume
-      density = mass density of system
-      lx,ly,lz = box lengths in x,y,z
-      xlo,xhi,ylo,yhi,zlo,zhi = box boundaries
-      xy,xz,yz = box tilt for triclinic (non-orthogonal) simulation boxes
-      xlat,ylat,zlat = lattice spacings as calculated by <a class="reference internal" href="lattice.html"><em>lattice</em></a> command
-      bonds,angles,dihedrals,impropers = # of these interactions defined
-      pxx,pyy,pzz,pxy,pxz,pyz = 6 components of pressure tensor
-      fmax = max component of force on any atom in any dimension
-      fnorm = length of force vector for all atoms
-      nbuild = # of neighbor list builds
-      ndanger = # of dangerous neighbor list builds
-      cella,cellb,cellc = periodic cell lattice constants a,b,c
-      cellalpha, cellbeta, cellgamma = periodic cell angles alpha,beta,gamma
-      c_ID = global scalar value calculated by a compute with ID
-      c_ID[I] = Ith component of global vector calculated by a compute with ID
-      c_ID[I][J] = I,J component of global array calculated by a compute with ID
-      f_ID = global scalar value calculated by a fix with ID
-      f_ID[I] = Ith component of global vector calculated by a fix with ID
-      f_ID[I][J] = I,J component of global array calculated by a fix with ID
-      v_name = scalar value calculated by an equal-style variable with name
+<em>multi</em> args = none
+<em>custom</em> args = list of keywords
+  possible keywords = step, elapsed, elaplong, dt, time,
+                      cpu, tpcpu, spcpu, cpuremain, part,
+                      atoms, temp, press, pe, ke, etotal, enthalpy,
+                      evdwl, ecoul, epair, ebond, eangle, edihed, eimp,
+                      emol, elong, etail,
+                      vol, density, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi,
+                   xy, xz, yz, xlat, ylat, zlat,
+                      bonds, angles, dihedrals, impropers,
+                   pxx, pyy, pzz, pxy, pxz, pyz,
+                   fmax, fnorm, nbuild, ndanger,
+                   cella, cellb, cellc, cellalpha, cellbeta, cellgamma,
+                   c_ID, c_ID[I], c_ID[I][J],
+                      f_ID, f_ID[I], f_ID[I][J],
+                      v_name
+    step = timestep
+    elapsed = timesteps since start of this run
+    elaplong = timesteps since start of initial run in a series of runs
+    dt = timestep size
+    time = simulation time
+    cpu = elapsed CPU time in seconds
+    tpcpu = time per CPU second
+    spcpu = timesteps per CPU second
+    cpuremain = estimated CPU time remaining in run
+    part = which partition (0 to Npartition-1) this is
+    atoms = # of atoms
+    temp = temperature
+    press = pressure
+    pe = total potential energy
+    ke = kinetic energy
+    etotal = total energy (pe + ke)
+    enthalpy = enthalpy (etotal + press*vol)
+    evdwl = VanderWaal pairwise energy
+    ecoul = Coulombic pairwise energy
+    epair = pairwise energy (evdwl + ecoul + elong + etail)
+    ebond = bond energy
+    eangle = angle energy
+    edihed = dihedral energy
+    eimp = improper energy
+    emol = molecular energy (ebond + eangle + edihed + eimp)
+    elong = long-range kspace energy
+    etail = VanderWaal energy long-range tail correction
+    vol = volume
+    density = mass density of system
+    lx,ly,lz = box lengths in x,y,z
+    xlo,xhi,ylo,yhi,zlo,zhi = box boundaries
+    xy,xz,yz = box tilt for triclinic (non-orthogonal) simulation boxes
+    xlat,ylat,zlat = lattice spacings as calculated by <a class="reference internal" href="lattice.html"><em>lattice</em></a> command
+    bonds,angles,dihedrals,impropers = # of these interactions defined
+    pxx,pyy,pzz,pxy,pxz,pyz = 6 components of pressure tensor
+    fmax = max component of force on any atom in any dimension
+    fnorm = length of force vector for all atoms
+    nbuild = # of neighbor list builds
+    ndanger = # of dangerous neighbor list builds
+    cella,cellb,cellc = periodic cell lattice constants a,b,c
+    cellalpha, cellbeta, cellgamma = periodic cell angles alpha,beta,gamma
+    c_ID = global scalar value calculated by a compute with ID
+    c_ID[I] = Ith component of global vector calculated by a compute with ID
+    c_ID[I][J] = I,J component of global array calculated by a compute with ID
+    f_ID = global scalar value calculated by a fix with ID
+    f_ID[I] = Ith component of global vector calculated by a fix with ID
+    f_ID[I][J] = I,J component of global array calculated by a fix with ID
+    v_name = scalar value calculated by an equal-style variable with name
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/variable.html b/doc/variable.html
index d3867fa481..ab9808a4d7 100644
--- a/doc/variable.html
+++ b/doc/variable.html
@@ -138,60 +138,60 @@
 </ul>
 <pre class="literal-block">
 <em>delete</em> = no args
-  <em>index</em> args = one or more strings
-  <em>loop</em> args = N
-    N = integer size of loop, loop from 1 to N inclusive
-  <em>loop</em> args = N pad
-    N = integer size of loop, loop from 1 to N inclusive
-    pad = all values will be same length, e.g. 001, 002, ..., 100
-  <em>loop</em> args = N1 N2
-    N1,N2 = loop from N1 to N2 inclusive
-  <em>loop</em> args = N1 N2 pad
-    N1,N2 = loop from N1 to N2 inclusive
-    pad = all values will be same length, e.g. 050, 051, ..., 100
-  <em>world</em> args = one string for each partition of processors
-  <em>universe</em> args = one or more strings
-  <em>uloop</em> args = N
-    N = integer size of loop
-  <em>uloop</em> args = N pad
-    N = integer size of loop
-    pad = all values will be same length, e.g. 001, 002, ..., 100
-  <em>string</em> arg = one string
-  <em>format</em> args = vname fstr
-    vname = name of equal-style variable to evaluate
-    fstr = C-style format string
-  <em>getenv</em> arg = one string
-  <em>file</em> arg = filename
-  <em>atomfile</em> arg = filename
-  <em>python</em> arg = function
-  <em>equal</em> or <em>atom</em> args = one formula containing numbers, thermo keywords, math operations, group functions, atom values and vectors, compute/fix/variable references
-    numbers = 0.0, 100, -5.4, 2.8e-4, etc
-    constants = PI
-    thermo keywords = vol, ke, press, etc from <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a>
-    math operators = (), -x, x+y, x-y, x*y, x/y, x^y, x%y,
-                     x == y, x != y, x &amp;lt y, x &amp;lt= y, x &amp;gt y, x &amp;gt= y, x &amp;&amp; y, x || y, !x
-    math functions = sqrt(x), exp(x), ln(x), log(x), abs(x),
-                     sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x),
-                     random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x)
-                     ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z),
-                  stride(x,y,z), stride2(x,y,z,a,b,c),
-                  vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z)
-    group functions = count(group), mass(group), charge(group),
-                   xcm(group,dim), vcm(group,dim), fcm(group,dim),
-                   bound(group,dir), gyration(group), ke(group),
-                   angmom(group,dim), torque(group,dim),
-                      inertia(group,dimdim), omega(group,dim)
-    region functions = count(group,region), mass(group,region), charge(group,region),
-                   xcm(group,dim,region), vcm(group,dim,region), fcm(group,dim,region),
-                   bound(group,dir,region), gyration(group,region), ke(group,reigon),
-                   angmom(group,dim,region), torque(group,dim,region),
-                   inertia(group,dimdim,region), omega(group,dim,region)
-    special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x)
-    atom value = id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i]
-    atom vector = id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q
-    compute references = c_ID, c_ID[i], c_ID[i][j]
-    fix references = f_ID, f_ID[i], f_ID[i][j]
-    variable references = v_name, v_name[i]
+<em>index</em> args = one or more strings
+<em>loop</em> args = N
+  N = integer size of loop, loop from 1 to N inclusive
+<em>loop</em> args = N pad
+  N = integer size of loop, loop from 1 to N inclusive
+  pad = all values will be same length, e.g. 001, 002, ..., 100
+<em>loop</em> args = N1 N2
+  N1,N2 = loop from N1 to N2 inclusive
+<em>loop</em> args = N1 N2 pad
+  N1,N2 = loop from N1 to N2 inclusive
+  pad = all values will be same length, e.g. 050, 051, ..., 100
+<em>world</em> args = one string for each partition of processors
+<em>universe</em> args = one or more strings
+<em>uloop</em> args = N
+  N = integer size of loop
+<em>uloop</em> args = N pad
+  N = integer size of loop
+  pad = all values will be same length, e.g. 001, 002, ..., 100
+<em>string</em> arg = one string
+<em>format</em> args = vname fstr
+  vname = name of equal-style variable to evaluate
+  fstr = C-style format string
+<em>getenv</em> arg = one string
+<em>file</em> arg = filename
+<em>atomfile</em> arg = filename
+<em>python</em> arg = function
+<em>equal</em> or <em>atom</em> args = one formula containing numbers, thermo keywords, math operations, group functions, atom values and vectors, compute/fix/variable references
+  numbers = 0.0, 100, -5.4, 2.8e-4, etc
+  constants = PI
+  thermo keywords = vol, ke, press, etc from <a class="reference internal" href="thermo_style.html"><em>thermo_style</em></a>
+  math operators = (), -x, x+y, x-y, x*y, x/y, x^y, x%y,
+                   x == y, x != y, x &amp;lt y, x &amp;lt= y, x &amp;gt y, x &amp;gt= y, x &amp;&amp; y, x || y, !x
+  math functions = sqrt(x), exp(x), ln(x), log(x), abs(x),
+                   sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x),
+                   random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x)
+                   ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z),
+                stride(x,y,z), stride2(x,y,z,a,b,c),
+                vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z)
+  group functions = count(group), mass(group), charge(group),
+                 xcm(group,dim), vcm(group,dim), fcm(group,dim),
+                 bound(group,dir), gyration(group), ke(group),
+                 angmom(group,dim), torque(group,dim),
+                    inertia(group,dimdim), omega(group,dim)
+  region functions = count(group,region), mass(group,region), charge(group,region),
+                 xcm(group,dim,region), vcm(group,dim,region), fcm(group,dim,region),
+                 bound(group,dir,region), gyration(group,region), ke(group,reigon),
+                 angmom(group,dim,region), torque(group,dim,region),
+                 inertia(group,dimdim,region), omega(group,dim,region)
+  special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x)
+  atom value = id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i]
+  atom vector = id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q
+  compute references = c_ID, c_ID[i], c_ID[i][j]
+  fix references = f_ID, f_ID[i], f_ID[i][j]
+  variable references = v_name, v_name[i]
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/velocity.html b/doc/velocity.html
index aa82e906d3..32ca817d6f 100644
--- a/doc/velocity.html
+++ b/doc/velocity.html
@@ -137,21 +137,21 @@
 </ul>
 <pre class="literal-block">
 <em>create</em> args = temp seed
-    temp = temperature value (temperature units)
-    seed = random # seed (positive integer)
-  <em>set</em> args = vx vy vz
-    vx,vy,vz = velocity value or NULL (velocity units)
-    any of vx,vy,vz van be a variable (see below)
-  <em>scale</em> arg = temp
-    temp = temperature value (temperature units)
-  <em>ramp</em> args = vdim vlo vhi dim clo chi
-    vdim = <em>vx</em> or <em>vy</em> or <em>vz</em>
-    vlo,vhi = lower and upper velocity value (velocity units)
-    dim = <em>x</em> or <em>y</em> or <em>z</em>
-    clo,chi = lower and upper coordinate bound (distance units)
-  <em>zero</em> arg = <em>linear</em> or <em>angular</em>
-    <em>linear</em> = zero the linear momentum
-    <em>angular</em> = zero the angular momentum
+  temp = temperature value (temperature units)
+  seed = random # seed (positive integer)
+<em>set</em> args = vx vy vz
+  vx,vy,vz = velocity value or NULL (velocity units)
+  any of vx,vy,vz van be a variable (see below)
+<em>scale</em> arg = temp
+  temp = temperature value (temperature units)
+<em>ramp</em> args = vdim vlo vhi dim clo chi
+  vdim = <em>vx</em> or <em>vy</em> or <em>vz</em>
+  vlo,vhi = lower and upper velocity value (velocity units)
+  dim = <em>x</em> or <em>y</em> or <em>z</em>
+  clo,chi = lower and upper coordinate bound (distance units)
+<em>zero</em> arg = <em>linear</em> or <em>angular</em>
+  <em>linear</em> = zero the linear momentum
+  <em>angular</em> = zero the angular momentum
 </pre>
 <ul class="simple">
 <li>zero or more keyword/value pairs may be appended</li>
@@ -159,15 +159,15 @@
 </ul>
 <pre class="literal-block">
 <em>dist</em> value = <em>uniform</em> or <em>gaussian</em>
-  <em>sum</em> value = <em>no</em> or <em>yes</em>
-  <em>mom</em> value = <em>no</em> or <em>yes</em>
-  <em>rot</em> value = <em>no</em> or <em>yes</em>
-  <em>temp</em> value = temperature compute ID
-  <em>bias</em> value = <em>no</em> or <em>yes</em>
-  <em>loop</em> value = <em>all</em> or <em>local</em> or <em>geom</em>
-  <em>rigid</em> value = fix-ID
-    fix-ID = ID of rigid body fix
-  <em>units</em> value = <em>box</em> or <em>lattice</em>
+<em>sum</em> value = <em>no</em> or <em>yes</em>
+<em>mom</em> value = <em>no</em> or <em>yes</em>
+<em>rot</em> value = <em>no</em> or <em>yes</em>
+<em>temp</em> value = temperature compute ID
+<em>bias</em> value = <em>no</em> or <em>yes</em>
+<em>loop</em> value = <em>all</em> or <em>local</em> or <em>geom</em>
+<em>rigid</em> value = fix-ID
+  fix-ID = ID of rigid body fix
+<em>units</em> value = <em>box</em> or <em>lattice</em>
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/write_data.html b/doc/write_data.html
index dcc68346d3..cb8e4e6bbd 100644
--- a/doc/write_data.html
+++ b/doc/write_data.html
@@ -138,9 +138,9 @@
 </ul>
 <pre class="literal-block">
 <em>nocoeff</em> = do not write out force field info
-  <em>pair</em> value = <em>ii</em> or <em>ij</em>
-    <em>ii</em> = write one line of pair coefficient info per atom type
-    <em>ij</em> = write one line of pair coefficient info per IJ atom type pair
+<em>pair</em> value = <em>ii</em> or <em>ij</em>
+  <em>ii</em> = write one line of pair coefficient info per atom type
+  <em>ij</em> = write one line of pair coefficient info per IJ atom type pair
 </pre>
 </div>
 <div class="section" id="examples">
diff --git a/doc/write_restart.html b/doc/write_restart.html
index d5b7a00b2c..e9eccb74a2 100644
--- a/doc/write_restart.html
+++ b/doc/write_restart.html
@@ -138,9 +138,9 @@
 </ul>
 <pre class="literal-block">
 <em>fileper</em> arg = Np
-    Np = write one file for every this many processors
-  <em>nfile</em> arg = Nf
-    Nf = write this many files, one from each of Nf processors
+  Np = write one file for every this many processors
+<em>nfile</em> arg = Nf
+  Nf = write this many files, one from each of Nf processors
 </pre>
 </div>
 <div class="section" id="examples">